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 1eay_1_C DATA FIRST_RESID 159 DATA SEQUENCE PRRIILSRLK AGEVDLLEEE LGHLTTLTDV VKGADSLSAI LPGDIAEDDI DATA SEQUENCE TAVLCFVIEA DQITFET 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 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P C 0.000 177.320 177.300 0.034 0.000 1.155 159 P CA 0.000 63.111 63.100 0.019 0.000 0.800 159 P CB 0.000 31.712 31.700 0.019 0.000 0.726 160 R N 1.465 121.991 120.500 0.044 0.000 2.340 160 R HA 0.467 4.807 4.340 0.000 0.000 0.300 160 R C 0.423 176.790 176.300 0.111 0.000 1.069 160 R CA -0.475 55.679 56.100 0.090 0.000 0.984 160 R CB 1.629 31.989 30.300 0.100 0.000 1.003 160 R HN 0.558 nan 8.270 nan 0.000 0.459 161 R N 2.769 123.337 120.500 0.112 0.000 2.532 161 R HA 0.415 4.755 4.340 0.000 0.000 0.295 161 R C -0.598 175.757 176.300 0.091 0.000 0.968 161 R CA -0.489 55.660 56.100 0.081 0.000 0.916 161 R CB 0.997 31.322 30.300 0.040 0.000 1.124 161 R HN 0.625 nan 8.270 nan 0.000 0.463 162 I N 5.689 126.292 120.570 0.056 0.000 2.336 162 I HA 0.345 4.515 4.170 0.000 0.000 0.292 162 I C -0.922 175.154 176.117 -0.068 0.000 0.991 162 I CA -0.906 60.377 61.300 -0.028 0.000 1.227 162 I CB 0.934 38.931 38.000 -0.004 0.000 1.366 162 I HN 0.659 nan 8.210 nan 0.000 0.466 163 I N 8.152 128.646 120.570 -0.126 0.000 2.362 163 I HA 0.302 4.472 4.170 0.000 0.000 0.289 163 I C -0.666 175.384 176.117 -0.111 0.000 0.994 163 I CA -0.653 60.593 61.300 -0.090 0.000 1.158 163 I CB 1.467 39.426 38.000 -0.069 0.000 1.315 163 I HN 0.345 nan 8.210 nan 0.000 0.451 164 L N 6.066 127.243 121.223 -0.076 0.000 2.264 164 L HA 0.419 4.759 4.340 0.000 0.000 0.287 164 L C -0.024 176.815 176.870 -0.051 0.000 1.039 164 L CA -0.153 54.646 54.840 -0.068 0.000 0.829 164 L CB 0.866 42.896 42.059 -0.048 0.000 1.211 164 L HN 0.602 nan 8.230 nan 0.000 0.427 165 S N 2.568 118.236 115.700 -0.054 0.000 2.654 165 S HA 0.553 5.023 4.470 0.000 0.000 0.283 165 S C -0.061 174.520 174.600 -0.032 0.000 1.180 165 S CA -0.834 57.342 58.200 -0.040 0.000 1.021 165 S CB 1.384 64.559 63.200 -0.042 0.000 1.018 165 S HN 0.678 nan 8.310 nan 0.000 0.532 166 R N 0.105 120.590 120.500 -0.024 0.000 3.144 166 R HA -0.141 4.199 4.340 0.000 0.000 0.255 166 R C -1.110 175.181 176.300 -0.015 0.000 0.949 166 R CA 0.148 56.237 56.100 -0.018 0.000 0.649 166 R CB -2.366 27.923 30.300 -0.018 0.000 1.229 166 R HN 0.462 nan 8.270 nan 0.000 0.440 167 L N -0.180 121.035 121.223 -0.013 0.000 2.358 167 L HA 0.539 4.879 4.340 0.000 0.000 0.268 167 L C 0.763 177.629 176.870 -0.006 0.000 1.032 167 L CA -1.184 53.650 54.840 -0.009 0.000 0.805 167 L CB 1.235 43.288 42.059 -0.010 0.000 1.253 167 L HN -0.011 nan 8.230 nan 0.000 0.452 168 K N -0.071 120.327 120.400 -0.003 0.000 2.132 168 K HA 0.658 4.978 4.320 0.000 0.000 0.241 168 K C -0.129 176.469 176.600 -0.002 0.000 1.000 168 K CA -0.581 55.705 56.287 -0.002 0.000 0.911 168 K CB 1.519 34.019 32.500 0.000 0.000 1.093 168 K HN 0.721 nan 8.250 nan 0.000 0.460 169 A N 0.279 123.098 122.820 -0.002 0.000 2.537 169 A HA 0.434 4.754 4.320 0.000 0.000 0.260 169 A C 1.532 179.116 177.584 -0.001 0.000 1.082 169 A CA 0.848 52.884 52.037 -0.002 0.000 0.765 169 A CB -1.634 17.366 19.000 -0.001 0.000 1.019 169 A HN 1.684 nan 8.150 nan 0.000 0.507 170 G N 1.877 110.676 108.800 -0.002 0.000 2.267 170 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 170 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 170 G C 0.856 175.755 174.900 -0.002 0.000 0.998 170 G CA 0.758 45.857 45.100 -0.002 0.000 0.620 170 G HN 0.732 nan 8.290 nan 0.000 0.529 171 E N -0.058 120.141 120.200 -0.002 0.000 2.152 171 E HA 0.079 4.429 4.350 0.000 0.000 0.192 171 E C 2.621 179.218 176.600 -0.007 0.000 0.983 171 E CA 0.969 57.368 56.400 -0.002 0.000 0.818 171 E CB -0.027 29.673 29.700 0.000 0.000 0.758 171 E HN 0.436 nan 8.360 nan 0.000 0.467 172 V N 2.092 122.001 119.914 -0.008 0.000 2.233 172 V HA -0.294 3.826 4.120 0.000 0.000 0.247 172 V C 1.874 177.959 176.094 -0.015 0.000 1.050 172 V CA 2.053 64.346 62.300 -0.011 0.000 1.010 172 V CB -0.403 31.414 31.823 -0.010 0.000 0.637 172 V HN 0.260 nan 8.190 nan 0.000 0.444 173 D N -0.296 120.097 120.400 -0.013 0.000 2.097 173 D HA -0.174 4.466 4.640 0.000 0.000 0.195 173 D C 2.042 178.329 176.300 -0.022 0.000 0.989 173 D CA 1.629 55.620 54.000 -0.015 0.000 0.827 173 D CB -0.150 40.644 40.800 -0.010 0.000 0.966 173 D HN 0.358 nan 8.370 nan 0.000 0.456 174 L N 0.937 122.151 121.223 -0.016 0.000 2.005 174 L HA -0.087 4.253 4.340 0.000 0.000 0.207 174 L C 2.270 179.121 176.870 -0.032 0.000 1.072 174 L CA 1.312 56.141 54.840 -0.018 0.000 0.744 174 L CB -0.534 41.525 42.059 -0.000 0.000 0.895 174 L HN -0.012 nan 8.230 nan 0.000 0.433 175 L N -0.236 120.975 121.223 -0.020 0.000 2.275 175 L HA -0.191 4.149 4.340 0.000 0.000 0.215 175 L C 2.550 179.394 176.870 -0.043 0.000 1.119 175 L CA 1.635 56.463 54.840 -0.021 0.000 0.790 175 L CB -0.475 41.579 42.059 -0.009 0.000 0.919 175 L HN 0.593 nan 8.230 nan 0.000 0.443 176 E N 0.303 120.476 120.200 -0.044 0.000 2.072 176 E HA -0.249 4.101 4.350 0.000 0.000 0.191 176 E C 1.849 178.393 176.600 -0.094 0.000 0.985 176 E CA 1.123 57.492 56.400 -0.052 0.000 0.801 176 E CB -0.044 29.634 29.700 -0.037 0.000 0.750 176 E HN 0.437 nan 8.360 nan 0.000 0.452 177 E N -0.119 120.015 120.200 -0.110 0.000 2.110 177 E HA -0.176 4.174 4.350 0.000 0.000 0.193 177 E C 2.051 178.393 176.600 -0.430 0.000 0.988 177 E CA 0.931 57.210 56.400 -0.203 0.000 0.804 177 E CB 0.149 29.776 29.700 -0.121 0.000 0.745 177 E HN 0.298 nan 8.360 nan 0.000 0.458 178 E N 0.573 120.622 120.200 -0.252 0.000 2.051 178 E HA -0.064 4.286 4.350 0.000 0.000 0.189 178 E C 2.254 178.788 176.600 -0.109 0.000 0.979 178 E CA 0.285 56.573 56.400 -0.187 0.000 0.803 178 E CB -0.259 29.457 29.700 0.027 0.000 0.761 178 E HN 0.256 nan 8.360 nan 0.000 0.451 179 L N 0.532 121.718 121.223 -0.063 0.000 2.187 179 L HA -0.118 4.222 4.340 0.000 0.000 0.213 179 L C 2.179 179.030 176.870 -0.031 0.000 1.100 179 L CA 1.169 55.999 54.840 -0.017 0.000 0.765 179 L CB -0.440 41.612 42.059 -0.011 0.000 0.904 179 L HN 0.191 nan 8.230 nan 0.000 0.437 180 G N -1.928 106.804 108.800 -0.113 0.000 2.535 180 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 180 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 180 G C 1.078 175.939 174.900 -0.065 0.000 1.122 180 G CA 0.527 45.558 45.100 -0.115 0.000 0.769 180 G HN 0.530 nan 8.290 nan 0.000 0.549 181 H N -1.005 118.085 119.070 0.034 0.000 2.451 181 H HA 0.284 4.840 4.556 0.000 0.000 0.294 181 H C 2.384 177.735 175.328 0.039 0.000 1.028 181 H CA 0.077 56.147 56.048 0.037 0.000 1.349 181 H CB 0.309 30.099 29.762 0.047 0.000 1.444 181 H HN 0.195 nan 8.280 nan 0.000 0.538 182 L N -0.516 120.794 121.223 0.146 0.000 2.202 182 L HA 0.080 4.420 4.340 0.000 0.000 0.205 182 L C 0.881 177.789 176.870 0.064 0.000 1.083 182 L CA 0.722 55.620 54.840 0.096 0.000 0.790 182 L CB 0.486 42.592 42.059 0.078 0.000 0.942 182 L HN 0.162 nan 8.230 nan 0.000 0.452 183 T N -1.934 112.651 114.554 0.052 0.000 2.648 183 T HA 0.342 4.692 4.350 0.000 0.000 0.304 183 T C -1.305 173.411 174.700 0.026 0.000 1.312 183 T CA -0.376 61.746 62.100 0.037 0.000 1.023 183 T CB 1.973 70.863 68.868 0.038 0.000 1.612 183 T HN -0.106 nan 8.240 nan 0.000 0.487 184 T N 2.293 116.860 114.554 0.021 0.000 2.824 184 T HA 0.680 5.030 4.350 0.000 0.000 0.282 184 T C -0.781 173.926 174.700 0.011 0.000 0.993 184 T CA -0.555 61.553 62.100 0.013 0.000 0.967 184 T CB 0.727 69.603 68.868 0.013 0.000 0.960 184 T HN 0.433 nan 8.240 nan 0.000 0.441 185 L N 3.340 124.566 121.223 0.004 0.000 2.309 185 L HA 0.741 5.081 4.340 0.000 0.000 0.282 185 L C 0.733 177.604 176.870 0.002 0.000 1.036 185 L CA -0.848 53.994 54.840 0.004 0.000 0.806 185 L CB 1.398 43.455 42.059 -0.003 0.000 1.220 185 L HN 0.768 nan 8.230 nan 0.000 0.429 186 T N -2.712 111.845 114.554 0.005 0.000 2.916 186 T HA 0.409 4.759 4.350 0.000 0.000 0.292 186 T C -0.097 174.605 174.700 0.003 0.000 1.064 186 T CA -0.627 61.475 62.100 0.004 0.000 1.011 186 T CB 1.766 70.638 68.868 0.007 0.000 1.152 186 T HN 0.635 nan 8.240 nan 0.000 0.510 187 D N 0.029 120.430 120.400 0.002 0.000 2.699 187 D HA -0.144 4.496 4.640 0.000 0.000 0.239 187 D C -0.310 175.989 176.300 -0.001 0.000 1.136 187 D CA 0.307 54.308 54.000 0.001 0.000 0.668 187 D CB -1.372 39.429 40.800 0.003 0.000 1.060 187 D HN 0.555 nan 8.370 nan 0.000 0.429 188 V N 1.601 121.514 119.914 -0.002 0.000 2.359 188 V HA 0.067 4.187 4.120 0.000 0.000 0.248 188 V C 0.908 176.999 176.094 -0.006 0.000 1.091 188 V CA -0.331 61.966 62.300 -0.005 0.000 1.103 188 V CB 0.897 32.716 31.823 -0.007 0.000 1.176 188 V HN 0.150 nan 8.190 nan 0.000 0.488 189 V N 6.216 126.126 119.914 -0.006 0.000 2.356 189 V HA 0.185 4.305 4.120 0.000 0.000 0.258 189 V C 0.770 176.859 176.094 -0.008 0.000 1.065 189 V CA -0.486 61.811 62.300 -0.006 0.000 0.935 189 V CB 0.493 32.313 31.823 -0.006 0.000 1.061 189 V HN 0.706 nan 8.190 nan 0.000 0.484 190 K N 4.581 124.976 120.400 -0.008 0.000 2.142 190 K HA 0.337 4.657 4.320 0.000 0.000 0.250 190 K C 0.905 177.500 176.600 -0.007 0.000 1.148 190 K CA -0.164 56.118 56.287 -0.008 0.000 1.040 190 K CB 0.699 33.195 32.500 -0.008 0.000 1.569 190 K HN 0.874 nan 8.250 nan 0.000 0.361 191 G N 0.519 109.314 108.800 -0.008 0.000 2.611 191 G HA2 0.138 4.098 3.960 0.000 0.000 0.273 191 G HA3 0.138 4.098 3.960 0.000 0.000 0.273 191 G C 1.049 175.944 174.900 -0.007 0.000 1.305 191 G CA 0.009 45.105 45.100 -0.007 0.000 1.010 191 G HN 0.525 nan 8.290 nan 0.000 0.509 192 A N -0.547 122.269 122.820 -0.006 0.000 1.933 192 A HA -0.018 4.302 4.320 0.000 0.000 0.218 192 A C 1.669 179.249 177.584 -0.007 0.000 1.175 192 A CA 2.368 54.401 52.037 -0.006 0.000 0.628 192 A CB -0.160 18.837 19.000 -0.005 0.000 0.814 192 A HN 0.675 nan 8.150 nan 0.000 0.444 193 D N -1.737 118.659 120.400 -0.008 0.000 2.594 193 D HA 0.142 4.782 4.640 0.000 0.000 0.256 193 D C -0.023 176.271 176.300 -0.011 0.000 1.393 193 D CA 0.606 54.600 54.000 -0.009 0.000 0.797 193 D CB -0.477 40.318 40.800 -0.008 0.000 1.110 193 D HN 0.355 nan 8.370 nan 0.000 0.495 194 S N -0.527 115.166 115.700 -0.012 0.000 2.627 194 S HA 0.759 5.229 4.470 0.000 0.000 0.283 194 S C -1.236 173.355 174.600 -0.015 0.000 1.127 194 S CA -0.897 57.294 58.200 -0.015 0.000 0.863 194 S CB 2.444 65.635 63.200 -0.016 0.000 1.121 194 S HN 0.061 nan 8.310 nan 0.000 0.479 195 L N 2.303 123.515 121.223 -0.018 0.000 2.491 195 L HA 0.702 5.042 4.340 0.000 0.000 0.267 195 L C -0.622 176.236 176.870 -0.020 0.000 0.971 195 L CA 0.184 55.013 54.840 -0.017 0.000 0.857 195 L CB 1.745 43.793 42.059 -0.018 0.000 1.226 195 L HN 1.111 nan 8.230 nan 0.000 0.408 196 S N 3.232 118.923 115.700 -0.016 0.000 2.568 196 S HA 1.061 5.531 4.470 0.000 0.000 0.293 196 S C -0.682 173.913 174.600 -0.008 0.000 1.089 196 S CA -0.066 58.126 58.200 -0.015 0.000 0.945 196 S CB 2.347 65.539 63.200 -0.013 0.000 1.077 196 S HN 1.294 nan 8.310 nan 0.000 0.485 197 A N 1.280 124.099 122.820 -0.003 0.000 2.599 197 A HA 0.651 4.971 4.320 0.000 0.000 0.294 197 A C -1.351 176.241 177.584 0.014 0.000 1.055 197 A CA -0.826 51.213 52.037 0.004 0.000 0.683 197 A CB 0.440 19.442 19.000 0.002 0.000 1.278 197 A HN 0.801 nan 8.150 nan 0.000 0.412 198 I N 0.652 121.232 120.570 0.017 0.000 2.532 198 I HA 0.407 4.577 4.170 0.000 0.000 0.292 198 I C -0.361 175.778 176.117 0.035 0.000 1.014 198 I CA -0.376 60.941 61.300 0.027 0.000 1.340 198 I CB 1.178 39.191 38.000 0.022 0.000 1.422 198 I HN 0.545 nan 8.210 nan 0.000 0.528 199 L N 8.230 129.485 121.223 0.054 0.000 2.307 199 L HA 0.475 4.815 4.340 0.000 0.000 0.284 199 L C -1.589 175.308 176.870 0.045 0.000 1.023 199 L CA -1.368 53.511 54.840 0.066 0.000 0.810 199 L CB 1.197 43.330 42.059 0.124 0.000 1.231 199 L HN 0.382 nan 8.230 nan 0.000 0.423 200 P HA 0.081 nan 4.420 nan 0.000 0.216 200 P C 0.706 178.007 177.300 0.002 0.000 1.153 200 P CA 1.331 64.441 63.100 0.016 0.000 0.844 200 P CB 0.324 32.032 31.700 0.014 0.000 0.787 201 G N 0.149 108.944 108.800 -0.008 0.000 2.163 201 G HA2 -0.183 3.777 3.960 0.000 0.000 0.213 201 G HA3 -0.183 3.777 3.960 0.000 0.000 0.213 201 G C 0.440 175.316 174.900 -0.040 0.000 0.991 201 G CA 0.376 45.451 45.100 -0.042 0.000 0.653 201 G HN 0.468 nan 8.290 nan 0.000 0.518 202 D N -0.072 120.317 120.400 -0.020 0.000 2.363 202 D HA 0.204 4.844 4.640 0.000 0.000 0.226 202 D C 1.042 177.332 176.300 -0.017 0.000 1.020 202 D CA 0.678 54.670 54.000 -0.014 0.000 0.892 202 D CB 0.425 41.225 40.800 0.000 0.000 0.900 202 D HN 0.931 nan 8.370 nan 0.000 0.531 203 I N -1.231 119.321 120.570 -0.030 0.000 2.692 203 I HA 0.558 4.728 4.170 0.000 0.000 0.293 203 I C -1.201 174.875 176.117 -0.068 0.000 1.200 203 I CA -1.247 60.034 61.300 -0.032 0.000 1.036 203 I CB 2.007 40.002 38.000 -0.008 0.000 1.258 203 I HN -0.090 nan 8.210 nan 0.000 0.421 204 A N 5.260 128.040 122.820 -0.067 0.000 2.565 204 A HA 0.088 4.408 4.320 0.000 0.000 0.237 204 A C 1.015 178.521 177.584 -0.130 0.000 1.053 204 A CA 0.376 52.355 52.037 -0.096 0.000 0.755 204 A CB 0.090 19.049 19.000 -0.069 0.000 0.980 204 A HN 0.982 nan 8.150 nan 0.000 0.506 205 E N 1.247 121.307 120.200 -0.234 0.000 2.086 205 E HA -0.248 4.102 4.350 0.000 0.000 0.200 205 E C 0.840 177.375 176.600 -0.109 0.000 1.012 205 E CA 1.875 58.050 56.400 -0.375 0.000 0.812 205 E CB -0.080 29.207 29.700 -0.689 0.000 0.743 205 E HN 0.800 nan 8.360 nan 0.000 0.453 206 D N 0.435 120.789 120.400 -0.076 0.000 2.271 206 D HA -0.153 4.487 4.640 0.000 0.000 0.207 206 D C 1.191 177.482 176.300 -0.015 0.000 0.983 206 D CA 1.057 55.044 54.000 -0.021 0.000 0.878 206 D CB -0.186 40.597 40.800 -0.029 0.000 0.920 206 D HN 0.274 nan 8.370 nan 0.000 0.479 207 D N -0.395 119.989 120.400 -0.027 0.000 2.324 207 D HA 0.066 4.706 4.640 0.000 0.000 0.212 207 D C 2.310 178.599 176.300 -0.017 0.000 0.984 207 D CA -0.133 53.849 54.000 -0.029 0.000 0.885 207 D CB 0.203 40.983 40.800 -0.032 0.000 0.996 207 D HN 0.228 nan 8.370 nan 0.000 0.505 208 I N 1.498 122.082 120.570 0.023 0.000 2.226 208 I HA -0.250 3.920 4.170 0.000 0.000 0.245 208 I C 2.208 178.362 176.117 0.061 0.000 1.100 208 I CA 1.095 62.433 61.300 0.064 0.000 1.374 208 I CB -0.145 37.952 38.000 0.161 0.000 1.057 208 I HN -0.025 nan 8.210 nan 0.000 0.413 209 T N 0.873 115.494 114.554 0.112 0.000 2.607 209 T HA -0.280 4.070 4.350 0.000 0.000 0.267 209 T C 2.004 176.691 174.700 -0.021 0.000 1.049 209 T CA 1.732 63.881 62.100 0.082 0.000 1.162 209 T CB -0.498 68.443 68.868 0.121 0.000 0.863 209 T HN 0.522 nan 8.240 nan 0.000 0.424 210 A N 0.562 123.351 122.820 -0.052 0.000 1.917 210 A HA -0.101 4.219 4.320 0.000 0.000 0.219 210 A C 2.585 179.998 177.584 -0.285 0.000 1.182 210 A CA 1.807 53.763 52.037 -0.134 0.000 0.633 210 A CB -0.955 17.976 19.000 -0.114 0.000 0.819 210 A HN 0.393 nan 8.150 nan 0.000 0.448 211 V N -0.567 119.181 119.914 -0.276 0.000 2.599 211 V HA -0.080 4.040 4.120 0.000 0.000 0.245 211 V C 2.421 178.362 176.094 -0.255 0.000 1.046 211 V CA 1.222 63.249 62.300 -0.455 0.000 1.065 211 V CB -0.467 31.223 31.823 -0.222 0.000 0.703 211 V HN 0.545 nan 8.190 nan 0.000 0.464 212 L N -0.629 120.539 121.223 -0.092 0.000 2.131 212 L HA -0.220 4.120 4.340 0.000 0.000 0.210 212 L C 2.367 179.232 176.870 -0.007 0.000 1.092 212 L CA 1.171 56.006 54.840 -0.008 0.000 0.759 212 L CB -0.567 41.489 42.059 -0.004 0.000 0.903 212 L HN 0.393 nan 8.230 nan 0.000 0.435 213 C N -0.583 118.671 119.300 -0.077 0.000 2.434 213 C HA -0.167 4.293 4.460 0.000 0.000 0.298 213 C C 2.375 177.362 174.990 -0.004 0.000 1.495 213 C CA 0.291 59.272 59.018 -0.061 0.000 1.756 213 C CB -1.514 26.175 27.740 -0.085 0.000 1.647 213 C HN 0.414 nan 8.230 nan 0.000 0.579 214 F N -0.486 119.476 119.950 0.021 0.000 2.416 214 F HA 0.046 4.573 4.527 0.000 0.000 0.296 214 F C 2.085 177.895 175.800 0.017 0.000 1.099 214 F CA 1.097 59.109 58.000 0.020 0.000 1.427 214 F CB -0.256 38.760 39.000 0.027 0.000 1.079 214 F HN 0.078 nan 8.300 nan 0.000 0.536 215 V N -1.775 118.272 119.914 0.222 0.000 3.484 215 V HA 0.222 4.342 4.120 0.000 0.000 0.252 215 V C 0.323 176.461 176.094 0.073 0.000 1.282 215 V CA 0.412 62.789 62.300 0.127 0.000 1.104 215 V CB 0.715 32.603 31.823 0.108 0.000 0.868 215 V HN -0.123 nan 8.190 nan 0.000 0.457 216 I N -1.150 119.453 120.570 0.055 0.000 3.457 216 I HA 0.518 4.688 4.170 0.000 0.000 0.307 216 I C -0.788 175.335 176.117 0.010 0.000 1.138 216 I CA -0.522 60.791 61.300 0.022 0.000 0.974 216 I CB 2.095 40.099 38.000 0.007 0.000 1.324 216 I HN -0.008 nan 8.210 nan 0.000 0.485 217 E N 0.642 120.838 120.200 -0.007 0.000 2.299 217 E HA 0.467 4.817 4.350 0.000 0.000 0.265 217 E C 0.282 176.865 176.600 -0.029 0.000 0.911 217 E CA -0.671 55.721 56.400 -0.012 0.000 0.789 217 E CB 1.459 31.155 29.700 -0.007 0.000 1.246 217 E HN 0.609 nan 8.360 nan 0.000 0.427 218 A N 1.656 124.463 122.820 -0.022 0.000 1.997 218 A HA -0.258 4.062 4.320 0.000 0.000 0.221 218 A C 1.334 178.893 177.584 -0.041 0.000 1.172 218 A CA 2.489 54.513 52.037 -0.022 0.000 0.645 218 A CB -0.615 18.384 19.000 -0.002 0.000 0.813 218 A HN 0.620 nan 8.150 nan 0.000 0.454 219 D N -1.648 118.729 120.400 -0.039 0.000 2.350 219 D HA -0.027 4.613 4.640 0.000 0.000 0.213 219 D C 1.592 177.850 176.300 -0.070 0.000 1.031 219 D CA 0.639 54.610 54.000 -0.048 0.000 0.861 219 D CB -0.561 40.222 40.800 -0.028 0.000 0.926 219 D HN 0.543 nan 8.370 nan 0.000 0.520 220 Q N -0.295 119.461 119.800 -0.073 0.000 2.472 220 Q HA 0.195 4.535 4.340 0.000 0.000 0.208 220 Q C -0.021 175.903 176.000 -0.127 0.000 0.958 220 Q CA 0.298 56.053 55.803 -0.079 0.000 0.932 220 Q CB 0.227 28.929 28.738 -0.059 0.000 1.007 220 Q HN 0.374 nan 8.270 nan 0.000 0.508 221 I N 0.482 120.946 120.570 -0.175 0.000 2.330 221 I HA 0.241 4.411 4.170 0.000 0.000 0.289 221 I C -0.475 175.390 176.117 -0.420 0.000 1.001 221 I CA -0.290 60.812 61.300 -0.330 0.000 1.193 221 I CB 2.040 39.826 38.000 -0.357 0.000 1.345 221 I HN -0.241 nan 8.210 nan 0.000 0.461 222 T N 5.819 120.087 114.554 -0.478 0.000 2.861 222 T HA 0.557 4.907 4.350 0.000 0.000 0.287 222 T C -0.784 173.609 174.700 -0.512 0.000 1.003 222 T CA -0.407 61.461 62.100 -0.387 0.000 0.977 222 T CB 1.060 69.829 68.868 -0.165 0.000 0.996 222 T HN 0.069 nan 8.240 nan 0.000 0.448 223 F N 1.984 121.930 119.950 -0.007 0.000 2.347 223 F HA 0.631 5.158 4.527 -0.000 0.000 0.366 223 F C 0.710 176.506 175.800 -0.006 0.000 1.107 223 F CA -0.756 57.240 58.000 -0.007 0.000 1.058 223 F CB 0.624 39.619 39.000 -0.008 0.000 1.236 223 F HN 0.741 nan 8.300 nan 0.000 0.456 224 E N 0.519 120.807 120.200 0.147 0.000 2.412 224 E HA 0.903 5.253 4.350 0.000 0.000 0.255 224 E C -0.728 175.919 176.600 0.077 0.000 0.933 224 E CA -0.789 55.661 56.400 0.085 0.000 0.823 224 E CB 1.429 31.152 29.700 0.038 0.000 1.352 224 E HN 0.403 nan 8.360 nan 0.000 0.406 225 T N 0.000 114.583 114.554 0.048 0.000 3.816 225 T HA 0.000 4.350 4.350 0.000 0.000 0.228 225 T CA 0.000 62.122 62.100 0.037 0.000 1.349 225 T CB 0.000 68.885 68.868 0.029 0.000 0.612 225 T HN 0.000 nan 8.240 nan 0.000 0.658