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 3jvc_1_B DATA FIRST_RESID 135 DATA SEQUENCE FKKIVNNIRL KDTFDFKLAA FPNQNYDQLL PSQIYKNYYQ GIEIQQHKYQ DATA SEQUENCE NELDIKIINF LYPDGDFGSA NKNGTLKLSL MLTDKXXXXV YYKLLEVSGF DATA SEQUENCE KSNPYGVDEN GTIPGL 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 135 F HA 0.000 nan 4.527 nan 0.000 0.279 135 F C 0.000 175.710 175.800 -0.150 0.000 0.967 135 F CA 0.000 57.933 58.000 -0.112 0.000 1.383 135 F CB 0.000 38.948 39.000 -0.087 0.000 1.145 136 K N -0.082 120.238 120.400 -0.134 0.000 2.469 136 K HA 0.557 4.877 4.320 -0.000 0.000 0.201 136 K C 0.894 177.401 176.600 -0.154 0.000 1.028 136 K CA 1.248 57.434 56.287 -0.168 0.000 1.170 136 K CB -0.777 31.621 32.500 -0.171 0.000 0.874 136 K HN 2.033 nan 8.250 nan 0.000 0.507 137 K N 0.899 121.219 120.400 -0.134 0.000 2.374 137 K HA 0.301 4.621 4.320 -0.000 0.000 0.196 137 K C 1.688 178.219 176.600 -0.114 0.000 1.023 137 K CA 0.692 56.919 56.287 -0.101 0.000 1.103 137 K CB -0.826 31.631 32.500 -0.071 0.000 0.848 137 K HN 0.689 nan 8.250 nan 0.000 0.528 138 I N -1.200 119.252 120.570 -0.196 0.000 2.353 138 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 138 I C 2.299 178.348 176.117 -0.112 0.000 1.119 138 I CA 1.373 62.505 61.300 -0.281 0.000 1.417 138 I CB -0.931 36.725 38.000 -0.574 0.000 1.078 138 I HN 0.039 nan 8.210 nan 0.000 0.421 139 V N 0.143 119.986 119.914 -0.119 0.000 2.594 139 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 139 V C 1.930 178.010 176.094 -0.024 0.000 1.069 139 V CA 1.966 64.223 62.300 -0.073 0.000 1.082 139 V CB -1.397 30.354 31.823 -0.121 0.000 0.680 139 V HN 0.439 nan 8.190 nan 0.000 0.469 140 N N 1.185 119.871 118.700 -0.023 0.000 2.467 140 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 140 N C 1.235 176.766 175.510 0.036 0.000 1.106 140 N CA 0.865 53.916 53.050 0.002 0.000 0.892 140 N CB -0.319 38.162 38.487 -0.009 0.000 0.969 140 N HN 0.630 nan 8.380 nan 0.000 0.454 141 N N 0.353 119.094 118.700 0.069 0.000 2.220 141 N HA 0.165 4.905 4.740 -0.000 0.000 0.195 141 N C 0.096 175.695 175.510 0.148 0.000 1.123 141 N CA -0.101 53.018 53.050 0.115 0.000 0.874 141 N CB 1.346 39.937 38.487 0.173 0.000 0.995 141 N HN 0.187 nan 8.380 nan 0.000 0.498 142 I N 2.588 123.247 120.570 0.149 0.000 2.664 142 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 142 I C 0.450 176.677 176.117 0.183 0.000 1.154 142 I CA 0.719 62.131 61.300 0.188 0.000 1.402 142 I CB 0.168 38.253 38.000 0.141 0.000 1.395 142 I HN -0.176 nan 8.210 nan 0.000 0.545 143 R N 4.921 125.540 120.500 0.199 0.000 2.799 143 R HA 0.582 4.922 4.340 -0.000 0.000 0.270 143 R C -1.379 174.932 176.300 0.019 0.000 1.010 143 R CA -1.278 54.888 56.100 0.110 0.000 0.916 143 R CB 1.916 32.245 30.300 0.049 0.000 1.228 143 R HN 0.290 nan 8.270 nan 0.000 0.469 144 L N 1.500 122.642 121.223 -0.135 0.000 2.379 144 L HA 0.264 4.604 4.340 -0.000 0.000 0.269 144 L C 0.309 177.052 176.870 -0.211 0.000 1.084 144 L CA 0.600 55.208 54.840 -0.387 0.000 0.802 144 L CB 0.532 42.343 42.059 -0.413 0.000 1.175 144 L HN 0.693 nan 8.230 nan 0.000 0.448 145 K N 0.584 120.881 120.400 -0.172 0.000 3.547 145 K HA -0.248 4.072 4.320 -0.000 0.000 0.309 145 K C 0.184 176.822 176.600 0.063 0.000 1.324 145 K CA 1.391 57.685 56.287 0.013 0.000 0.988 145 K CB -1.025 31.480 32.500 0.010 0.000 1.261 145 K HN 0.838 nan 8.250 nan 0.000 0.444 146 D N -1.051 119.370 120.400 0.035 0.000 3.195 146 D HA 0.089 4.729 4.640 -0.000 0.000 0.245 146 D C 1.406 177.773 176.300 0.112 0.000 1.462 146 D CA 1.370 55.416 54.000 0.077 0.000 1.259 146 D CB 0.043 40.861 40.800 0.031 0.000 1.199 146 D HN 0.008 nan 8.370 nan 0.000 0.345 147 T N -0.368 114.240 114.554 0.090 0.000 2.851 147 T HA 0.161 4.511 4.350 -0.000 0.000 0.262 147 T C 0.347 175.140 174.700 0.155 0.000 1.043 147 T CA 1.257 63.432 62.100 0.125 0.000 1.140 147 T CB -0.072 68.949 68.868 0.256 0.000 0.872 147 T HN 0.339 nan 8.240 nan 0.000 0.446 148 F N -0.836 118.999 119.950 -0.191 0.000 2.779 148 F HA 0.794 5.321 4.527 -0.000 0.000 0.316 148 F C -2.221 173.412 175.800 -0.278 0.000 1.164 148 F CA -1.829 55.922 58.000 -0.414 0.000 0.924 148 F CB 1.000 39.898 39.000 -0.169 0.000 1.348 148 F HN -0.319 nan 8.300 nan 0.000 0.467 149 D N 0.062 120.217 120.400 -0.407 0.000 2.570 149 D HA 0.629 5.269 4.640 -0.000 0.000 0.244 149 D C -1.656 174.774 176.300 0.217 0.000 1.178 149 D CA -0.012 53.892 54.000 -0.160 0.000 0.881 149 D CB 2.995 43.823 40.800 0.047 0.000 1.453 149 D HN 0.618 nan 8.370 nan 0.000 0.447 150 F N -0.914 119.200 119.950 0.274 0.000 2.643 150 F HA 0.719 5.246 4.527 -0.000 0.000 0.314 150 F C -1.347 174.652 175.800 0.333 0.000 1.096 150 F CA -1.016 57.173 58.000 0.315 0.000 0.953 150 F CB 1.580 40.798 39.000 0.364 0.000 1.345 150 F HN 0.162 nan 8.300 nan 0.000 0.468 151 K N 1.885 122.540 120.400 0.426 0.000 2.527 151 K HA 0.700 5.020 4.320 -0.000 0.000 0.260 151 K C -2.349 174.479 176.600 0.380 0.000 0.937 151 K CA -0.956 55.484 56.287 0.256 0.000 0.826 151 K CB 2.271 34.825 32.500 0.090 0.000 1.359 151 K HN 0.598 nan 8.250 nan 0.000 0.434 152 L N 2.254 123.686 121.223 0.349 0.000 2.295 152 L HA 0.391 4.731 4.340 -0.000 0.000 0.285 152 L C 1.352 178.341 176.870 0.198 0.000 1.035 152 L CA -0.068 54.966 54.840 0.323 0.000 0.806 152 L CB 1.235 43.544 42.059 0.416 0.000 1.214 152 L HN 1.064 nan 8.230 nan 0.000 0.426 153 A N 3.320 126.206 122.820 0.110 0.000 2.024 153 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 153 A C 2.097 179.639 177.584 -0.069 0.000 1.164 153 A CA 1.841 53.889 52.037 0.018 0.000 0.643 153 A CB -0.544 18.448 19.000 -0.014 0.000 0.806 153 A HN 0.844 nan 8.150 nan 0.000 0.451 154 A N -1.884 120.861 122.820 -0.126 0.000 2.066 154 A HA 0.308 4.628 4.320 -0.000 0.000 0.218 154 A C 0.502 177.637 177.584 -0.748 0.000 1.157 154 A CA 0.694 52.455 52.037 -0.459 0.000 0.670 154 A CB -0.289 18.373 19.000 -0.564 0.000 0.804 154 A HN 0.516 nan 8.150 nan 0.000 0.453 155 F N -1.910 118.037 119.950 -0.005 0.000 2.627 155 F HA 0.325 4.852 4.527 -0.000 0.000 0.344 155 F C -2.184 173.615 175.800 -0.003 0.000 1.505 155 F CA -1.803 56.197 58.000 -0.001 0.000 1.111 155 F CB 0.812 39.816 39.000 0.007 0.000 1.585 155 F HN -0.023 nan 8.300 nan 0.000 0.582 156 P HA -0.146 nan 4.420 nan 0.000 0.220 156 P C 0.684 178.009 177.300 0.041 0.000 1.144 156 P CA 1.508 64.645 63.100 0.061 0.000 0.800 156 P CB 0.248 31.962 31.700 0.024 0.000 0.772 157 N N -2.035 116.694 118.700 0.048 0.000 2.177 157 N HA 0.077 4.817 4.740 -0.000 0.000 0.218 157 N C 0.219 175.733 175.510 0.006 0.000 1.182 157 N CA 0.134 53.194 53.050 0.016 0.000 0.882 157 N CB 0.429 38.924 38.487 0.014 0.000 1.052 157 N HN 0.315 nan 8.380 nan 0.000 0.519 158 Q N 0.539 120.357 119.800 0.030 0.000 2.226 158 Q HA 0.344 4.684 4.340 -0.000 0.000 0.256 158 Q C -0.440 175.496 176.000 -0.107 0.000 0.962 158 Q CA -0.447 55.352 55.803 -0.006 0.000 0.887 158 Q CB 1.566 30.334 28.738 0.049 0.000 1.282 158 Q HN 0.027 nan 8.270 nan 0.000 0.449 159 N N 0.068 118.683 118.700 -0.141 0.000 2.477 159 N HA 0.150 4.890 4.740 -0.000 0.000 0.284 159 N C 0.694 176.112 175.510 -0.153 0.000 1.182 159 N CA -0.294 52.587 53.050 -0.282 0.000 0.949 159 N CB 0.493 38.833 38.487 -0.246 0.000 1.204 159 N HN 0.455 nan 8.380 nan 0.000 0.526 160 Y N 0.522 120.779 120.300 -0.072 0.000 2.173 160 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 160 Y C 1.660 177.620 175.900 0.100 0.000 1.192 160 Y CA 1.491 59.626 58.100 0.059 0.000 1.176 160 Y CB -0.895 37.471 38.460 -0.155 0.000 0.969 160 Y HN 0.604 nan 8.280 nan 0.000 0.519 161 D N -1.102 119.372 120.400 0.124 0.000 2.363 161 D HA -0.079 4.561 4.640 -0.000 0.000 0.226 161 D C 1.389 177.725 176.300 0.060 0.000 1.020 161 D CA 0.675 54.719 54.000 0.073 0.000 0.892 161 D CB -0.405 40.404 40.800 0.014 0.000 0.900 161 D HN 0.437 nan 8.370 nan 0.000 0.531 162 Q N -0.459 119.369 119.800 0.047 0.000 2.402 162 Q HA 0.282 4.622 4.340 -0.000 0.000 0.231 162 Q C 0.190 176.182 176.000 -0.012 0.000 0.888 162 Q CA 0.008 55.818 55.803 0.012 0.000 0.938 162 Q CB 0.806 29.537 28.738 -0.012 0.000 1.086 162 Q HN 0.310 nan 8.270 nan 0.000 0.543 163 L N 1.641 122.851 121.223 -0.022 0.000 2.292 163 L HA 0.325 4.665 4.340 -0.000 0.000 0.284 163 L C -0.358 176.480 176.870 -0.053 0.000 1.065 163 L CA -0.501 54.251 54.840 -0.146 0.000 0.806 163 L CB 0.879 42.753 42.059 -0.309 0.000 1.175 163 L HN 0.062 nan 8.230 nan 0.000 0.431 164 L N 5.274 126.456 121.223 -0.068 0.000 2.380 164 L HA 0.153 4.493 4.340 -0.000 0.000 0.273 164 L C -1.256 175.590 176.870 -0.041 0.000 1.138 164 L CA -1.413 53.431 54.840 0.007 0.000 0.832 164 L CB 1.263 43.349 42.059 0.046 0.000 1.124 164 L HN 0.390 nan 8.230 nan 0.000 0.454 165 P HA -0.239 nan 4.420 nan 0.000 0.217 165 P C 1.586 178.971 177.300 0.140 0.000 1.151 165 P CA 1.579 64.654 63.100 -0.043 0.000 0.849 165 P CB 0.159 31.929 31.700 0.117 0.000 0.787 166 S N -0.871 114.985 115.700 0.259 0.000 2.370 166 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 166 S C 2.002 176.735 174.600 0.222 0.000 1.033 166 S CA 1.254 59.664 58.200 0.350 0.000 1.011 166 S CB -1.283 62.052 63.200 0.225 0.000 0.852 166 S HN 0.239 nan 8.310 nan 0.000 0.457 167 Q N 0.714 120.564 119.800 0.084 0.000 2.046 167 Q HA 0.065 4.405 4.340 -0.000 0.000 0.200 167 Q C 2.365 178.385 176.000 0.034 0.000 0.975 167 Q CA 1.671 57.508 55.803 0.056 0.000 0.836 167 Q CB -0.417 28.250 28.738 -0.118 0.000 0.896 167 Q HN 0.607 nan 8.270 nan 0.000 0.428 168 I N -0.202 120.277 120.570 -0.152 0.000 2.286 168 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 168 I C 2.239 178.312 176.117 -0.073 0.000 1.115 168 I CA 1.143 62.296 61.300 -0.244 0.000 1.392 168 I CB -0.242 37.379 38.000 -0.632 0.000 1.065 168 I HN 0.232 nan 8.210 nan 0.000 0.418 169 Y N 1.967 122.202 120.300 -0.109 0.000 2.242 169 Y HA -0.200 4.350 4.550 -0.000 0.000 0.291 169 Y C 2.262 178.243 175.900 0.134 0.000 1.137 169 Y CA 1.615 59.727 58.100 0.021 0.000 1.181 169 Y CB -0.051 38.240 38.460 -0.280 0.000 0.989 169 Y HN -0.017 nan 8.280 nan 0.000 0.527 170 K N -0.436 120.051 120.400 0.146 0.000 2.365 170 K HA 0.028 4.348 4.320 -0.000 0.000 0.197 170 K C 0.816 177.508 176.600 0.154 0.000 1.042 170 K CA 0.808 57.155 56.287 0.099 0.000 0.987 170 K CB 0.124 32.732 32.500 0.180 0.000 0.779 170 K HN 0.340 nan 8.250 nan 0.000 0.484 171 N N -0.158 118.631 118.700 0.149 0.000 2.159 171 N HA -0.008 4.732 4.740 -0.000 0.000 0.217 171 N C 0.983 176.441 175.510 -0.087 0.000 1.223 171 N CA 0.074 53.148 53.050 0.039 0.000 0.896 171 N CB 0.545 39.123 38.487 0.152 0.000 1.064 171 N HN 0.265 nan 8.380 nan 0.000 0.518 172 Y N 1.038 121.332 120.300 -0.010 0.000 2.483 172 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 172 Y C 2.124 178.027 175.900 0.005 0.000 1.143 172 Y CA 0.547 58.668 58.100 0.035 0.000 1.289 172 Y CB -1.089 37.477 38.460 0.178 0.000 0.983 172 Y HN 0.079 nan 8.280 nan 0.000 0.556 173 Y N 0.734 120.849 120.300 -0.307 0.000 2.483 173 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 173 Y C 1.458 177.316 175.900 -0.070 0.000 1.143 173 Y CA 1.030 58.966 58.100 -0.272 0.000 1.289 173 Y CB -0.996 37.261 38.460 -0.340 0.000 0.983 173 Y HN 0.284 nan 8.280 nan 0.000 0.556 174 Q N 1.376 120.770 119.800 -0.676 0.000 2.373 174 Q HA 0.303 4.643 4.340 -0.000 0.000 0.206 174 Q C 0.416 176.342 176.000 -0.122 0.000 0.942 174 Q CA 0.377 55.907 55.803 -0.454 0.000 0.953 174 Q CB 0.045 28.445 28.738 -0.562 0.000 1.022 174 Q HN 0.699 nan 8.270 nan 0.000 0.502 175 G N 0.985 109.784 108.800 -0.002 0.000 2.697 175 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 175 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 175 G C -1.033 173.958 174.900 0.151 0.000 1.179 175 G CA -1.055 44.094 45.100 0.082 0.000 0.765 175 G HN 0.172 nan 8.290 nan 0.000 0.649 176 I N 1.004 121.677 120.570 0.172 0.000 2.478 176 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 176 I C -0.363 175.871 176.117 0.194 0.000 1.042 176 I CA -0.863 60.573 61.300 0.225 0.000 1.067 176 I CB 2.078 40.208 38.000 0.216 0.000 1.233 176 I HN 0.332 nan 8.210 nan 0.000 0.431 177 E N 6.291 126.628 120.200 0.230 0.000 2.115 177 E HA 0.419 4.769 4.350 -0.000 0.000 0.282 177 E C -0.572 176.177 176.600 0.250 0.000 0.987 177 E CA -0.611 55.904 56.400 0.192 0.000 0.797 177 E CB 1.888 31.682 29.700 0.157 0.000 1.086 177 E HN 0.325 nan 8.360 nan 0.000 0.397 178 I N 2.571 123.266 120.570 0.208 0.000 2.488 178 I HA 0.169 4.339 4.170 -0.000 0.000 0.299 178 I C 0.013 176.247 176.117 0.195 0.000 0.984 178 I CA -0.647 60.802 61.300 0.248 0.000 1.250 178 I CB 1.196 39.302 38.000 0.176 0.000 1.389 178 I HN 0.352 nan 8.210 nan 0.000 0.488 179 Q N 4.262 124.187 119.800 0.208 0.000 2.616 179 Q HA 0.335 4.675 4.340 -0.000 0.000 0.250 179 Q C -0.596 175.417 176.000 0.021 0.000 0.991 179 Q CA -0.229 55.660 55.803 0.144 0.000 0.707 179 Q CB 1.606 30.459 28.738 0.192 0.000 1.247 179 Q HN 0.432 nan 8.270 nan 0.000 0.491 180 Q N 1.601 121.446 119.800 0.074 0.000 2.286 180 Q HA 0.165 4.505 4.340 -0.000 0.000 0.257 180 Q C -0.102 175.962 176.000 0.107 0.000 0.941 180 Q CA 0.162 55.987 55.803 0.037 0.000 0.912 180 Q CB 0.651 29.423 28.738 0.056 0.000 1.192 180 Q HN 0.791 nan 8.270 nan 0.000 0.410 181 H N 1.599 120.723 119.070 0.090 0.000 2.648 181 H HA 0.256 4.812 4.556 -0.000 0.000 0.265 181 H C -0.369 174.927 175.328 -0.054 0.000 0.961 181 H CA -0.069 55.989 56.048 0.017 0.000 1.185 181 H CB 0.898 30.665 29.762 0.008 0.000 1.449 181 H HN 0.277 nan 8.280 nan 0.000 0.523 182 K N 0.113 120.508 120.400 -0.008 0.000 2.508 182 K HA 0.174 4.493 4.320 -0.000 0.000 0.260 182 K C -1.273 175.214 176.600 -0.189 0.000 0.949 182 K CA -0.973 55.166 56.287 -0.247 0.000 0.834 182 K CB 2.355 34.497 32.500 -0.596 0.000 1.365 182 K HN -0.014 nan 8.250 nan 0.000 0.437 183 Y N -0.215 120.111 120.300 0.044 0.000 3.929 183 Y HA -0.272 4.278 4.550 -0.000 0.000 0.225 183 Y C 0.670 176.580 175.900 0.016 0.000 1.200 183 Y CA 0.352 58.465 58.100 0.022 0.000 1.791 183 Y CB -2.820 35.644 38.460 0.008 0.000 1.561 183 Y HN 0.679 nan 8.280 nan 0.000 0.657 184 Q N -0.009 119.867 119.800 0.126 0.000 2.561 184 Q HA -0.084 4.256 4.340 -0.000 0.000 0.217 184 Q C 0.990 177.035 176.000 0.074 0.000 0.980 184 Q CA 1.080 56.934 55.803 0.085 0.000 0.927 184 Q CB -0.014 28.762 28.738 0.064 0.000 0.980 184 Q HN 0.614 nan 8.270 nan 0.000 0.525 185 N N 0.066 118.820 118.700 0.090 0.000 2.181 185 N HA 0.023 4.763 4.740 -0.000 0.000 0.207 185 N C 0.083 175.623 175.510 0.050 0.000 1.182 185 N CA 0.401 53.488 53.050 0.062 0.000 0.893 185 N CB 0.936 39.457 38.487 0.058 0.000 1.032 185 N HN 0.287 nan 8.380 nan 0.000 0.513 186 E N -0.044 120.194 120.200 0.063 0.000 2.743 186 E HA 0.277 4.627 4.350 -0.000 0.000 0.222 186 E C -0.770 175.834 176.600 0.007 0.000 0.959 186 E CA -0.132 56.278 56.400 0.017 0.000 1.198 186 E CB 1.379 31.065 29.700 -0.023 0.000 1.100 186 E HN -0.033 nan 8.360 nan 0.000 0.518 187 L N 0.912 122.164 121.223 0.048 0.000 2.545 187 L HA 0.529 4.868 4.340 -0.000 0.000 0.258 187 L C -2.358 174.524 176.870 0.019 0.000 0.942 187 L CA -0.532 54.327 54.840 0.031 0.000 0.855 187 L CB 2.402 44.505 42.059 0.074 0.000 1.374 187 L HN -0.040 nan 8.230 nan 0.000 0.411 188 D N 3.880 124.262 120.400 -0.029 0.000 2.696 188 D HA 0.613 5.252 4.640 -0.000 0.000 0.251 188 D C -1.399 174.827 176.300 -0.122 0.000 1.188 188 D CA -0.132 53.835 54.000 -0.055 0.000 0.876 188 D CB 1.315 42.089 40.800 -0.043 0.000 1.334 188 D HN 0.510 nan 8.370 nan 0.000 0.540 189 I N 2.630 123.088 120.570 -0.187 0.000 2.493 189 I HA 0.519 4.689 4.170 -0.000 0.000 0.298 189 I C -0.173 175.767 176.117 -0.295 0.000 0.998 189 I CA -0.986 60.117 61.300 -0.329 0.000 1.137 189 I CB 1.855 39.472 38.000 -0.638 0.000 1.310 189 I HN 0.165 nan 8.210 nan 0.000 0.445 190 K N 4.877 125.104 120.400 -0.288 0.000 2.502 190 K HA 0.631 4.951 4.320 -0.000 0.000 0.257 190 K C -1.288 175.162 176.600 -0.250 0.000 0.938 190 K CA -0.356 55.806 56.287 -0.207 0.000 0.819 190 K CB 2.501 34.912 32.500 -0.147 0.000 1.333 190 K HN 0.456 nan 8.250 nan 0.000 0.434 191 I N 5.352 125.775 120.570 -0.244 0.000 2.328 191 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 191 I C 1.055 176.959 176.117 -0.355 0.000 1.012 191 I CA -0.298 60.755 61.300 -0.412 0.000 1.195 191 I CB 0.841 38.448 38.000 -0.656 0.000 1.350 191 I HN 0.670 nan 8.210 nan 0.000 0.464 192 I N 2.646 123.044 120.570 -0.287 0.000 3.228 192 I HA 0.297 4.467 4.170 -0.000 0.000 0.279 192 I C 0.239 176.258 176.117 -0.164 0.000 1.221 192 I CA 0.507 61.719 61.300 -0.146 0.000 1.458 192 I CB 0.127 38.107 38.000 -0.033 0.000 1.105 192 I HN 0.434 nan 8.210 nan 0.000 0.445 193 N N 0.373 118.849 118.700 -0.373 0.000 2.484 193 N HA 0.421 5.161 4.740 -0.000 0.000 0.269 193 N C -1.893 173.193 175.510 -0.708 0.000 1.237 193 N CA -0.348 52.465 53.050 -0.396 0.000 0.838 193 N CB 2.447 40.897 38.487 -0.063 0.000 1.593 193 N HN -0.068 nan 8.380 nan 0.000 0.485 194 F N 1.187 120.778 119.950 -0.598 0.000 2.482 194 F HA 0.591 5.118 4.527 -0.000 0.000 0.331 194 F C -0.001 175.784 175.800 -0.026 0.000 1.115 194 F CA -0.449 57.326 58.000 -0.374 0.000 0.955 194 F CB 1.331 40.021 39.000 -0.517 0.000 1.136 194 F HN 0.134 nan 8.300 nan 0.000 0.452 195 L N 2.490 123.808 121.223 0.159 0.000 2.309 195 L HA 0.496 4.836 4.340 -0.000 0.000 0.261 195 L C -1.260 175.609 176.870 -0.001 0.000 1.021 195 L CA -1.241 53.663 54.840 0.108 0.000 0.823 195 L CB 1.819 43.938 42.059 0.101 0.000 1.366 195 L HN 0.347 nan 8.230 nan 0.000 0.423 196 Y N 1.214 121.528 120.300 0.023 0.000 2.316 196 Y HA 0.196 4.746 4.550 -0.000 0.000 0.331 196 Y C -1.511 174.400 175.900 0.018 0.000 1.083 196 Y CA -1.972 56.113 58.100 -0.025 0.000 1.206 196 Y CB 0.559 38.948 38.460 -0.119 0.000 1.195 196 Y HN 0.379 nan 8.280 nan 0.000 0.497 197 P HA -0.228 nan 4.420 nan 0.000 0.217 197 P C 0.539 177.898 177.300 0.098 0.000 1.158 197 P CA 2.091 65.271 63.100 0.134 0.000 0.887 197 P CB 0.425 32.195 31.700 0.118 0.000 0.792 198 D N -4.316 116.134 120.400 0.084 0.000 2.479 198 D HA 0.201 4.841 4.640 -0.000 0.000 0.221 198 D C 1.456 177.784 176.300 0.047 0.000 1.104 198 D CA 1.026 55.054 54.000 0.046 0.000 0.849 198 D CB 1.010 41.814 40.800 0.007 0.000 1.072 198 D HN 0.222 nan 8.370 nan 0.000 0.502 199 G N 1.630 110.479 108.800 0.082 0.000 2.318 199 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.172 199 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.172 199 G C -0.329 174.585 174.900 0.024 0.000 1.002 199 G CA 0.058 45.210 45.100 0.086 0.000 0.697 199 G HN 0.313 nan 8.290 nan 0.000 0.483 200 D N 0.137 120.444 120.400 -0.154 0.000 2.547 200 D HA 0.521 5.161 4.640 -0.000 0.000 0.231 200 D C 1.165 176.936 176.300 -0.882 0.000 1.099 200 D CA -0.700 53.061 54.000 -0.398 0.000 0.901 200 D CB 0.773 41.376 40.800 -0.329 0.000 1.478 200 D HN 0.285 nan 8.370 nan 0.000 0.471 201 F N -0.270 119.041 119.950 -1.066 0.000 2.502 201 F HA 0.249 4.775 4.527 -0.000 0.000 0.298 201 F C 1.866 177.429 175.800 -0.395 0.000 1.111 201 F CA 0.477 57.887 58.000 -0.983 0.000 1.445 201 F CB -0.802 37.871 39.000 -0.545 0.000 1.081 201 F HN 0.424 nan 8.300 nan 0.000 0.558 202 G N 0.869 109.105 108.800 -0.940 0.000 2.524 202 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 202 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 202 G C 1.741 176.472 174.900 -0.281 0.000 1.239 202 G CA 1.252 46.004 45.100 -0.581 0.000 0.798 202 G HN 0.408 nan 8.290 nan 0.000 0.557 203 S N 1.383 116.933 115.700 -0.250 0.000 2.380 203 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 203 S C 2.716 177.274 174.600 -0.069 0.000 1.043 203 S CA 1.555 59.678 58.200 -0.128 0.000 1.038 203 S CB -0.542 62.596 63.200 -0.104 0.000 0.872 203 S HN 0.657 nan 8.310 nan 0.000 0.456 204 A N 2.696 125.465 122.820 -0.085 0.000 1.877 204 A HA -0.143 4.176 4.320 -0.000 0.000 0.216 204 A C 1.975 179.598 177.584 0.065 0.000 1.186 204 A CA 1.633 53.697 52.037 0.044 0.000 0.620 204 A CB -0.655 18.428 19.000 0.139 0.000 0.822 204 A HN 0.463 nan 8.150 nan 0.000 0.443 205 N N -0.182 118.535 118.700 0.029 0.000 2.270 205 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 205 N C 1.545 177.073 175.510 0.030 0.000 1.016 205 N CA 1.189 54.276 53.050 0.062 0.000 0.870 205 N CB -0.335 38.204 38.487 0.086 0.000 0.979 205 N HN 0.531 nan 8.380 nan 0.000 0.431 206 K N 0.571 120.964 120.400 -0.011 0.000 2.152 206 K HA -0.026 4.293 4.320 -0.000 0.000 0.206 206 K C 0.625 177.219 176.600 -0.009 0.000 1.048 206 K CA 1.193 57.464 56.287 -0.028 0.000 0.933 206 K CB -0.063 32.408 32.500 -0.048 0.000 0.721 206 K HN 0.391 nan 8.250 nan 0.000 0.447 207 N N -1.229 117.483 118.700 0.019 0.000 2.184 207 N HA 0.086 4.826 4.740 -0.000 0.000 0.206 207 N C 0.268 175.826 175.510 0.081 0.000 1.151 207 N CA 0.188 53.260 53.050 0.037 0.000 0.878 207 N CB 1.416 39.925 38.487 0.036 0.000 1.014 207 N HN 0.129 nan 8.380 nan 0.000 0.512 208 G N 1.753 110.621 108.800 0.114 0.000 2.321 208 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.287 208 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.287 208 G C 0.030 175.121 174.900 0.319 0.000 1.018 208 G CA 1.222 46.444 45.100 0.202 0.000 0.855 208 G HN 0.371 nan 8.290 nan 0.000 0.507 209 T N -0.394 114.316 114.554 0.260 0.000 2.792 209 T HA 0.685 5.035 4.350 -0.000 0.000 0.280 209 T C 0.323 175.200 174.700 0.295 0.000 0.990 209 T CA -0.732 61.549 62.100 0.302 0.000 0.960 209 T CB 0.941 69.910 68.868 0.168 0.000 0.939 209 T HN 0.332 nan 8.240 nan 0.000 0.439 210 L N 3.431 124.875 121.223 0.368 0.000 2.335 210 L HA 0.705 5.045 4.340 -0.000 0.000 0.268 210 L C -0.259 176.757 176.870 0.243 0.000 1.016 210 L CA -1.163 53.823 54.840 0.243 0.000 0.805 210 L CB 1.716 43.830 42.059 0.091 0.000 1.311 210 L HN 0.533 nan 8.230 nan 0.000 0.456 211 K N 1.392 121.910 120.400 0.196 0.000 2.616 211 K HA 0.463 4.782 4.320 -0.000 0.000 0.241 211 K C -1.683 174.960 176.600 0.073 0.000 0.961 211 K CA -0.536 55.832 56.287 0.134 0.000 0.942 211 K CB 0.851 33.415 32.500 0.106 0.000 1.153 211 K HN 0.219 nan 8.250 nan 0.000 0.452 212 L N 2.280 123.516 121.223 0.022 0.000 2.371 212 L HA 0.347 4.687 4.340 -0.000 0.000 0.272 212 L C 0.265 177.037 176.870 -0.163 0.000 1.124 212 L CA 0.115 54.835 54.840 -0.199 0.000 0.816 212 L CB 1.630 43.574 42.059 -0.192 0.000 1.129 212 L HN 0.588 nan 8.230 nan 0.000 0.448 213 S N 4.039 119.586 115.700 -0.255 0.000 2.438 213 S HA 0.703 5.172 4.470 -0.000 0.000 0.316 213 S C -0.647 173.847 174.600 -0.177 0.000 1.084 213 S CA -0.646 57.475 58.200 -0.132 0.000 1.107 213 S CB 0.003 63.152 63.200 -0.085 0.000 0.981 213 S HN 0.455 nan 8.310 nan 0.000 0.466 214 L N 4.840 125.987 121.223 -0.127 0.000 2.325 214 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 214 L C 0.064 176.793 176.870 -0.235 0.000 1.023 214 L CA -0.563 54.160 54.840 -0.194 0.000 0.811 214 L CB 1.825 43.767 42.059 -0.195 0.000 1.249 214 L HN 0.577 nan 8.230 nan 0.000 0.431 215 M N 4.583 123.989 119.600 -0.324 0.000 2.072 215 M HA 0.494 4.974 4.480 -0.000 0.000 0.331 215 M C -1.677 174.399 176.300 -0.372 0.000 1.004 215 M CA -0.493 54.485 55.300 -0.537 0.000 0.952 215 M CB 0.752 33.092 32.600 -0.434 0.000 1.511 215 M HN 0.466 nan 8.290 nan 0.000 0.422 216 L N 5.340 126.362 121.223 -0.334 0.000 2.325 216 L HA 0.692 5.032 4.340 -0.000 0.000 0.281 216 L C 0.377 177.198 176.870 -0.082 0.000 1.004 216 L CA -0.403 54.333 54.840 -0.173 0.000 0.823 216 L CB 1.659 43.649 42.059 -0.115 0.000 1.236 216 L HN 0.754 nan 8.230 nan 0.000 0.415 217 T N -1.140 113.372 114.554 -0.070 0.000 2.867 217 T HA 0.186 4.536 4.350 -0.000 0.000 0.282 217 T C 0.421 175.134 174.700 0.020 0.000 1.000 217 T CA -0.607 61.478 62.100 -0.024 0.000 1.042 217 T CB 0.846 69.682 68.868 -0.053 0.000 0.973 217 T HN 0.548 nan 8.240 nan 0.000 0.465 218 D N 1.791 122.230 120.400 0.065 0.000 2.494 218 D HA 0.048 4.688 4.640 -0.000 0.000 0.249 218 D C 0.726 177.037 176.300 0.017 0.000 1.223 218 D CA -0.027 54.008 54.000 0.057 0.000 0.865 218 D CB -0.500 40.366 40.800 0.111 0.000 0.974 218 D HN 0.618 nan 8.370 nan 0.000 0.491 225 Y N 2.451 122.654 120.300 -0.162 0.000 2.581 225 Y HA 0.837 5.387 4.550 0.000 0.000 0.345 225 Y C -0.955 174.771 175.900 -0.290 0.000 1.036 225 Y CA -0.955 57.100 58.100 -0.076 0.000 1.042 225 Y CB 2.316 40.737 38.460 -0.065 0.000 1.289 225 Y HN 0.586 nan 8.280 nan 0.000 0.471 226 Y N 0.940 121.322 120.300 0.136 0.000 2.406 226 Y HA 0.567 5.116 4.550 -0.000 0.000 0.340 226 Y C -0.454 175.467 175.900 0.034 0.000 0.975 226 Y CA -1.328 56.799 58.100 0.044 0.000 1.056 226 Y CB 2.311 40.777 38.460 0.011 0.000 1.210 226 Y HN 0.307 nan 8.280 nan 0.000 0.448 227 K N 3.707 124.166 120.400 0.097 0.000 2.535 227 K HA 0.544 4.864 4.320 -0.000 0.000 0.251 227 K C -1.997 174.620 176.600 0.029 0.000 0.942 227 K CA -0.628 55.691 56.287 0.054 0.000 0.798 227 K CB 1.393 33.900 32.500 0.010 0.000 1.267 227 K HN 0.729 nan 8.250 nan 0.000 0.434 228 L N 5.316 126.560 121.223 0.035 0.000 2.282 228 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 228 L C -0.365 176.522 176.870 0.028 0.000 1.075 228 L CA -0.841 54.013 54.840 0.024 0.000 0.839 228 L CB 0.643 42.723 42.059 0.034 0.000 1.219 228 L HN 0.399 nan 8.230 nan 0.000 0.434 229 L N 3.796 125.035 121.223 0.026 0.000 2.272 229 L HA 0.350 4.690 4.340 -0.000 0.000 0.289 229 L C 0.080 176.994 176.870 0.074 0.000 1.032 229 L CA 0.090 54.962 54.840 0.053 0.000 0.810 229 L CB 1.400 43.504 42.059 0.075 0.000 1.205 229 L HN 0.493 nan 8.230 nan 0.000 0.422 230 E N 4.313 124.559 120.200 0.077 0.000 2.167 230 E HA 0.500 4.850 4.350 -0.000 0.000 0.284 230 E C -1.235 175.426 176.600 0.102 0.000 1.016 230 E CA -0.586 55.873 56.400 0.098 0.000 0.817 230 E CB 1.102 30.850 29.700 0.080 0.000 1.080 230 E HN 0.560 nan 8.360 nan 0.000 0.397 231 V N 1.680 121.685 119.914 0.152 0.000 2.735 231 V HA 0.737 4.857 4.120 -0.000 0.000 0.310 231 V C -0.297 175.850 176.094 0.089 0.000 1.061 231 V CA -0.596 61.760 62.300 0.094 0.000 0.913 231 V CB 1.584 33.448 31.823 0.069 0.000 1.005 231 V HN 0.677 nan 8.190 nan 0.000 0.428 232 S N 2.055 117.718 115.700 -0.062 0.000 2.786 232 S HA 0.965 5.435 4.470 -0.000 0.000 0.307 232 S C 0.858 175.259 174.600 -0.332 0.000 1.121 232 S CA -0.167 57.979 58.200 -0.090 0.000 0.975 232 S CB 1.306 64.491 63.200 -0.025 0.000 1.220 232 S HN 2.782 nan 8.310 nan 0.000 0.550 233 G N -0.843 107.813 108.800 -0.240 0.000 2.148 233 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.203 233 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.203 233 G C -0.370 174.357 174.900 -0.288 0.000 0.993 233 G CA -0.375 44.564 45.100 -0.269 0.000 0.661 233 G HN 0.502 nan 8.290 nan 0.000 0.518 234 F N 0.753 120.723 119.950 0.034 0.000 2.380 234 F HA 0.614 5.141 4.527 -0.000 0.000 0.321 234 F C 1.014 176.830 175.800 0.027 0.000 1.103 234 F CA -0.942 57.083 58.000 0.042 0.000 1.067 234 F CB 0.878 39.904 39.000 0.044 0.000 1.265 234 F HN 0.007 nan 8.300 nan 0.000 0.517 235 K N 1.261 121.799 120.400 0.229 0.000 2.524 235 K HA 0.231 4.551 4.320 -0.000 0.000 0.279 235 K C -0.579 176.089 176.600 0.113 0.000 0.993 235 K CA 0.230 56.588 56.287 0.120 0.000 1.030 235 K CB 0.204 32.751 32.500 0.079 0.000 0.891 235 K HN 0.805 nan 8.250 nan 0.000 0.488 236 S N 3.306 119.050 115.700 0.073 0.000 2.540 236 S HA 0.430 4.900 4.470 -0.000 0.000 0.275 236 S C -1.025 173.589 174.600 0.023 0.000 1.123 236 S CA -1.175 57.058 58.200 0.056 0.000 0.907 236 S CB 1.315 64.544 63.200 0.050 0.000 1.081 236 S HN 0.795 nan 8.310 nan 0.000 0.476 237 N N 0.861 119.568 118.700 0.012 0.000 2.531 237 N HA 0.528 5.268 4.740 -0.000 0.000 0.290 237 N C -2.719 172.736 175.510 -0.092 0.000 1.257 237 N CA -1.942 51.095 53.050 -0.022 0.000 0.863 237 N CB 0.539 39.038 38.487 0.022 0.000 1.320 237 N HN 0.264 nan 8.380 nan 0.000 0.538 238 P HA 0.077 nan 4.420 nan 0.000 0.229 238 P C 0.186 177.165 177.300 -0.534 0.000 1.160 238 P CA 1.057 63.902 63.100 -0.425 0.000 0.777 238 P CB -0.014 31.313 31.700 -0.621 0.000 0.814 239 Y N -2.644 117.651 120.300 -0.008 0.000 2.483 239 Y HA 0.393 4.943 4.550 -0.000 0.000 0.258 239 Y C 1.932 177.807 175.900 -0.042 0.000 1.083 239 Y CA 0.412 58.499 58.100 -0.022 0.000 1.283 239 Y CB -0.278 38.176 38.460 -0.010 0.000 1.178 239 Y HN -0.063 nan 8.280 nan 0.000 0.515 240 G N 0.283 109.140 108.800 0.095 0.000 2.176 240 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.232 240 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.232 240 G C 0.033 175.006 174.900 0.121 0.000 0.986 240 G CA 0.066 45.190 45.100 0.040 0.000 0.643 240 G HN 0.264 nan 8.290 nan 0.000 0.522 241 V N 3.042 123.055 119.914 0.165 0.000 2.493 241 V HA 0.419 4.539 4.120 -0.000 0.000 0.292 241 V C 1.105 177.315 176.094 0.193 0.000 1.016 241 V CA 0.206 62.621 62.300 0.191 0.000 1.097 241 V CB 0.246 32.160 31.823 0.152 0.000 0.947 241 V HN 0.553 nan 8.190 nan 0.000 0.479 242 D N 5.885 126.426 120.400 0.235 0.000 2.314 242 D HA -0.062 4.578 4.640 -0.000 0.000 0.252 242 D C 1.222 177.581 176.300 0.098 0.000 1.295 242 D CA 0.419 54.512 54.000 0.155 0.000 0.995 242 D CB 0.290 41.123 40.800 0.055 0.000 1.125 242 D HN 0.672 nan 8.370 nan 0.000 0.537 243 E N 0.485 120.731 120.200 0.076 0.000 2.110 243 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 243 E C 1.290 177.925 176.600 0.060 0.000 0.988 243 E CA 1.300 57.742 56.400 0.070 0.000 0.804 243 E CB -0.760 28.987 29.700 0.079 0.000 0.745 243 E HN 0.626 nan 8.360 nan 0.000 0.458 244 N N 0.216 118.944 118.700 0.047 0.000 2.148 244 N HA 0.028 4.768 4.740 -0.000 0.000 0.186 244 N C 1.316 176.850 175.510 0.041 0.000 1.031 244 N CA 1.049 54.122 53.050 0.037 0.000 0.848 244 N CB 0.192 38.691 38.487 0.020 0.000 1.005 244 N HN 0.449 nan 8.380 nan 0.000 0.427 245 G N -0.471 108.359 108.800 0.050 0.000 3.272 245 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.219 245 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.219 245 G C -0.015 174.928 174.900 0.071 0.000 0.952 245 G CA -0.467 44.668 45.100 0.058 0.000 0.833 245 G HN 0.143 nan 8.290 nan 0.000 0.608 246 T N 1.882 116.480 114.554 0.073 0.000 2.939 246 T HA 0.376 4.726 4.350 -0.000 0.000 0.319 246 T C 0.544 175.358 174.700 0.189 0.000 1.082 246 T CA 0.675 62.839 62.100 0.106 0.000 1.133 246 T CB 0.975 69.882 68.868 0.064 0.000 1.019 246 T HN 0.276 nan 8.240 nan 0.000 0.548 247 I N 4.179 124.845 120.570 0.160 0.000 2.404 247 I HA 0.305 4.475 4.170 -0.000 0.000 0.293 247 I C -2.245 173.932 176.117 0.101 0.000 0.992 247 I CA -2.762 58.608 61.300 0.116 0.000 1.149 247 I CB 1.676 39.697 38.000 0.035 0.000 1.315 247 I HN 0.347 nan 8.210 nan 0.000 0.446 248 P HA 0.137 nan 4.420 nan 0.000 0.271 248 P C 0.778 177.990 177.300 -0.146 0.000 1.233 248 P CA 0.458 63.397 63.100 -0.268 0.000 0.764 248 P CB 0.715 32.156 31.700 -0.431 0.000 0.825 249 G N 0.345 109.071 108.800 -0.123 0.000 2.179 249 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.260 249 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.260 249 G C 0.117 174.999 174.900 -0.029 0.000 0.977 249 G CA 0.151 45.208 45.100 -0.071 0.000 0.641 249 G HN 0.765 nan 8.290 nan 0.000 0.533 250 L N 0.000 121.218 121.223 -0.008 0.000 2.949 250 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 250 L CA 0.000 54.843 54.840 0.006 0.000 0.813 250 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502