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 3ljw_1_B DATA FIRST_RESID 174 DATA SEQUENCE TEGSSPAYLK EILEQLLEAI VVATNPSGRL ISELFQKLPS KVQYPDYYAI DATA SEQUENCE IKEPIDLKTI AQRIQNGSYK SIHAMAKDID LLAKNAKTYN EPGSQVFKDA DATA SEQUENCE NSIKKIFYMK KAEIEHHEMA 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 174 T HA 0.000 nan 4.350 nan 0.000 0.228 174 T C 0.000 174.681 174.700 -0.032 0.000 1.109 174 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 174 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 175 E N 1.160 121.342 120.200 -0.030 0.000 2.415 175 E HA 0.418 4.769 4.350 0.002 0.000 0.262 175 E C 0.598 177.181 176.600 -0.029 0.000 1.038 175 E CA 1.068 57.446 56.400 -0.036 0.000 0.921 175 E CB 0.254 29.938 29.700 -0.027 0.000 0.950 175 E HN 1.186 nan 8.360 nan 0.000 0.438 176 G N 2.296 111.073 108.800 -0.038 0.000 2.777 176 G HA2 -0.199 3.762 3.960 0.002 0.000 0.686 176 G HA3 -0.199 3.762 3.960 0.002 0.000 0.686 176 G C -0.471 174.416 174.900 -0.021 0.000 1.177 176 G CA -0.304 44.784 45.100 -0.019 0.000 0.775 176 G HN 0.534 nan 8.290 nan 0.000 0.613 177 S N 0.953 116.660 115.700 0.010 0.000 2.537 177 S HA 0.462 4.933 4.470 0.002 0.000 0.286 177 S C 1.334 175.980 174.600 0.078 0.000 1.299 177 S CA 0.309 58.542 58.200 0.055 0.000 1.067 177 S CB 0.815 64.141 63.200 0.209 0.000 0.864 177 S HN 1.985 nan 8.310 nan 0.000 0.494 178 S N 3.820 119.570 115.700 0.082 0.000 2.589 178 S HA 0.193 4.664 4.470 0.002 0.000 0.265 178 S C -1.935 172.733 174.600 0.113 0.000 1.342 178 S CA -1.039 57.212 58.200 0.084 0.000 1.005 178 S CB 0.002 63.248 63.200 0.077 0.000 0.909 178 S HN 0.353 nan 8.310 nan 0.000 0.555 179 P HA -0.046 nan 4.420 nan 0.000 0.216 179 P C 1.552 178.902 177.300 0.083 0.000 1.150 179 P CA 1.900 65.047 63.100 0.078 0.000 0.837 179 P CB -0.263 31.471 31.700 0.056 0.000 0.786 180 A N -1.735 121.137 122.820 0.087 0.000 1.930 180 A HA -0.212 4.110 4.320 0.002 0.000 0.217 180 A C 2.271 179.911 177.584 0.093 0.000 1.175 180 A CA 1.309 53.392 52.037 0.077 0.000 0.627 180 A CB -1.784 17.260 19.000 0.073 0.000 0.815 180 A HN 0.161 nan 8.150 nan 0.000 0.443 181 Y N -0.238 120.076 120.300 0.022 0.000 2.200 181 Y HA -0.106 4.445 4.550 0.002 0.000 0.290 181 Y C 2.030 177.945 175.900 0.025 0.000 1.137 181 Y CA 1.672 59.785 58.100 0.022 0.000 1.163 181 Y CB -0.236 38.235 38.460 0.018 0.000 0.988 181 Y HN 0.251 nan 8.280 nan 0.000 0.518 182 L N 1.232 122.540 121.223 0.142 0.000 2.042 182 L HA -0.207 4.134 4.340 0.002 0.000 0.210 182 L C 2.414 179.281 176.870 -0.005 0.000 1.076 182 L CA 2.176 57.056 54.840 0.068 0.000 0.749 182 L CB -0.932 41.194 42.059 0.112 0.000 0.893 182 L HN 0.243 nan 8.230 nan 0.000 0.432 183 K N -0.502 119.906 120.400 0.013 0.000 2.063 183 K HA -0.277 4.044 4.320 0.002 0.000 0.208 183 K C 2.061 178.635 176.600 -0.042 0.000 1.048 183 K CA 1.684 57.976 56.287 0.009 0.000 0.928 183 K CB -0.154 32.360 32.500 0.023 0.000 0.713 183 K HN 0.548 nan 8.250 nan 0.000 0.442 184 E N 1.101 121.239 120.200 -0.103 0.000 2.077 184 E HA -0.196 4.155 4.350 0.002 0.000 0.193 184 E C 1.760 178.259 176.600 -0.169 0.000 0.989 184 E CA 1.554 57.866 56.400 -0.147 0.000 0.800 184 E CB -0.258 29.311 29.700 -0.218 0.000 0.746 184 E HN 0.277 nan 8.360 nan 0.000 0.452 185 I N 0.847 121.280 120.570 -0.228 0.000 2.179 185 I HA -0.214 3.958 4.170 0.002 0.000 0.242 185 I C 2.522 178.582 176.117 -0.095 0.000 1.088 185 I CA 1.141 62.336 61.300 -0.175 0.000 1.357 185 I CB -1.161 36.742 38.000 -0.162 0.000 1.051 185 I HN 0.251 nan 8.210 nan 0.000 0.409 186 L N 0.204 121.392 121.223 -0.058 0.000 2.083 186 L HA -0.185 4.156 4.340 0.002 0.000 0.209 186 L C 2.447 179.311 176.870 -0.010 0.000 1.083 186 L CA 1.258 56.084 54.840 -0.023 0.000 0.752 186 L CB -0.639 41.427 42.059 0.012 0.000 0.899 186 L HN 0.278 nan 8.230 nan 0.000 0.433 187 E N -0.188 120.001 120.200 -0.018 0.000 2.110 187 E HA -0.278 4.073 4.350 0.002 0.000 0.193 187 E C 2.189 178.773 176.600 -0.026 0.000 0.988 187 E CA 0.965 57.357 56.400 -0.013 0.000 0.804 187 E CB -0.025 29.665 29.700 -0.018 0.000 0.745 187 E HN 0.462 nan 8.360 nan 0.000 0.458 188 Q N 0.604 120.373 119.800 -0.051 0.000 2.084 188 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 188 Q C 2.170 178.137 176.000 -0.054 0.000 0.978 188 Q CA 1.035 56.802 55.803 -0.060 0.000 0.844 188 Q CB 0.055 28.742 28.738 -0.084 0.000 0.898 188 Q HN 0.274 nan 8.270 nan 0.000 0.426 189 L N 0.016 121.207 121.223 -0.053 0.000 2.056 189 L HA -0.188 4.154 4.340 0.002 0.000 0.207 189 L C 2.386 179.280 176.870 0.041 0.000 1.078 189 L CA 0.523 55.340 54.840 -0.039 0.000 0.749 189 L CB -0.410 41.634 42.059 -0.025 0.000 0.901 189 L HN 0.314 nan 8.230 nan 0.000 0.433 190 L N 0.135 121.380 121.223 0.037 0.000 2.056 190 L HA -0.202 4.140 4.340 0.002 0.000 0.207 190 L C 2.440 179.318 176.870 0.013 0.000 1.078 190 L CA 1.757 56.616 54.840 0.032 0.000 0.749 190 L CB -0.462 41.613 42.059 0.027 0.000 0.901 190 L HN 0.185 nan 8.230 nan 0.000 0.433 191 E N -0.167 120.033 120.200 -0.000 0.000 2.110 191 E HA -0.189 4.162 4.350 0.002 0.000 0.193 191 E C 2.122 178.715 176.600 -0.010 0.000 0.988 191 E CA 1.455 57.850 56.400 -0.007 0.000 0.804 191 E CB -0.346 29.345 29.700 -0.015 0.000 0.745 191 E HN 0.559 nan 8.360 nan 0.000 0.458 192 A N 0.420 123.230 122.820 -0.016 0.000 1.908 192 A HA -0.176 4.145 4.320 0.002 0.000 0.218 192 A C 2.313 179.890 177.584 -0.011 0.000 1.181 192 A CA 1.618 53.642 52.037 -0.022 0.000 0.627 192 A CB -0.707 18.269 19.000 -0.040 0.000 0.818 192 A HN 0.364 nan 8.150 nan 0.000 0.445 193 I N -0.651 119.919 120.570 0.001 0.000 2.202 193 I HA -0.185 3.986 4.170 0.002 0.000 0.242 193 I C 2.161 178.269 176.117 -0.016 0.000 1.091 193 I CA 1.123 62.416 61.300 -0.011 0.000 1.368 193 I CB -0.220 37.772 38.000 -0.014 0.000 1.058 193 I HN 0.139 nan 8.210 nan 0.000 0.410 194 V N 0.799 120.711 119.914 -0.005 0.000 3.041 194 V HA -0.118 4.004 4.120 0.002 0.000 0.260 194 V C 2.118 178.214 176.094 0.005 0.000 1.105 194 V CA 1.345 63.647 62.300 0.004 0.000 1.125 194 V CB 0.100 31.928 31.823 0.008 0.000 0.730 194 V HN 0.476 nan 8.190 nan 0.000 0.479 195 V N -1.990 117.924 119.914 -0.001 0.000 3.590 195 V HA 0.477 4.599 4.120 0.002 0.000 0.265 195 V C 1.146 177.240 176.094 -0.001 0.000 1.239 195 V CA 0.195 62.495 62.300 -0.001 0.000 1.117 195 V CB -0.557 31.263 31.823 -0.005 0.000 0.818 195 V HN 0.273 nan 8.190 nan 0.000 0.451 196 A N 2.124 124.942 122.820 -0.004 0.000 2.477 196 A HA 0.549 4.870 4.320 0.002 0.000 0.246 196 A C 0.675 178.262 177.584 0.004 0.000 1.078 196 A CA 0.769 52.804 52.037 -0.004 0.000 0.770 196 A CB -0.291 18.703 19.000 -0.011 0.000 1.011 196 A HN 0.876 nan 8.150 nan 0.000 0.494 197 T N 0.791 115.349 114.554 0.006 0.000 2.908 197 T HA 0.533 4.884 4.350 0.002 0.000 0.290 197 T C -0.159 174.550 174.700 0.015 0.000 1.034 197 T CA -0.899 61.209 62.100 0.013 0.000 1.010 197 T CB 0.936 69.811 68.868 0.012 0.000 1.068 197 T HN 0.651 nan 8.240 nan 0.000 0.481 198 N N 1.736 120.449 118.700 0.022 0.000 2.381 198 N HA 0.296 5.037 4.740 0.002 0.000 0.254 198 N C -1.657 173.864 175.510 0.019 0.000 1.264 198 N CA -1.867 51.197 53.050 0.023 0.000 0.942 198 N CB 0.574 39.081 38.487 0.032 0.000 1.190 198 N HN 0.420 nan 8.380 nan 0.000 0.495 199 P HA -0.194 nan 4.420 nan 0.000 0.217 199 P C 0.968 178.277 177.300 0.014 0.000 1.148 199 P CA 1.236 64.345 63.100 0.014 0.000 0.828 199 P CB 0.047 31.756 31.700 0.014 0.000 0.783 200 S N -2.041 113.670 115.700 0.018 0.000 2.474 200 S HA 0.085 4.557 4.470 0.002 0.000 0.235 200 S C 1.774 176.383 174.600 0.016 0.000 0.997 200 S CA 0.967 59.177 58.200 0.017 0.000 0.949 200 S CB -1.255 61.957 63.200 0.021 0.000 0.766 200 S HN 0.318 nan 8.310 nan 0.000 0.517 201 G N 0.961 109.771 108.800 0.016 0.000 2.176 201 G HA2 -0.282 3.680 3.960 0.002 0.000 0.232 201 G HA3 -0.282 3.680 3.960 0.002 0.000 0.232 201 G C 0.127 175.038 174.900 0.019 0.000 0.986 201 G CA 0.003 45.112 45.100 0.015 0.000 0.643 201 G HN 0.757 nan 8.290 nan 0.000 0.522 202 R N 0.497 121.011 120.500 0.024 0.000 2.543 202 R HA 0.554 4.895 4.340 0.002 0.000 0.277 202 R C 0.699 177.020 176.300 0.034 0.000 1.074 202 R CA -0.533 55.585 56.100 0.030 0.000 1.076 202 R CB 0.140 30.462 30.300 0.036 0.000 0.993 202 R HN 0.214 nan 8.270 nan 0.000 0.459 203 L N 7.055 128.299 121.223 0.036 0.000 2.418 203 L HA 0.063 4.404 4.340 0.002 0.000 0.274 203 L C 1.831 178.738 176.870 0.062 0.000 1.135 203 L CA -0.057 54.807 54.840 0.040 0.000 0.870 203 L CB 0.775 42.857 42.059 0.038 0.000 1.154 203 L HN 0.810 nan 8.230 nan 0.000 0.462 204 I N 0.149 120.750 120.570 0.053 0.000 2.454 204 I HA -0.185 3.986 4.170 0.002 0.000 0.254 204 I C 2.128 178.321 176.117 0.127 0.000 1.156 204 I CA 1.547 62.890 61.300 0.071 0.000 1.433 204 I CB -0.141 37.865 38.000 0.010 0.000 1.082 204 I HN 0.729 nan 8.210 nan 0.000 0.432 205 S N 0.293 116.050 115.700 0.094 0.000 2.562 205 S HA -0.083 4.388 4.470 0.002 0.000 0.221 205 S C 1.794 176.537 174.600 0.238 0.000 0.975 205 S CA 0.602 58.890 58.200 0.147 0.000 0.918 205 S CB -0.408 62.825 63.200 0.055 0.000 0.772 205 S HN 0.692 nan 8.310 nan 0.000 0.531 206 E N 1.033 121.332 120.200 0.166 0.000 2.049 206 E HA -0.192 4.159 4.350 0.002 0.000 0.198 206 E C 1.065 177.697 176.600 0.054 0.000 1.007 206 E CA 1.431 57.886 56.400 0.092 0.000 0.809 206 E CB -0.184 29.551 29.700 0.058 0.000 0.749 206 E HN 0.492 nan 8.360 nan 0.000 0.450 207 L N 0.049 121.281 121.223 0.016 0.000 2.599 207 L HA 0.042 4.384 4.340 0.002 0.000 0.230 207 L C 0.954 177.573 176.870 -0.419 0.000 1.141 207 L CA 0.787 55.489 54.840 -0.231 0.000 0.877 207 L CB -0.008 41.840 42.059 -0.352 0.000 1.009 207 L HN 0.162 nan 8.230 nan 0.000 0.447 208 F N -2.189 117.730 119.950 -0.052 0.000 2.704 208 F HA 0.132 4.661 4.527 0.002 0.000 0.304 208 F C 2.167 177.936 175.800 -0.051 0.000 1.094 208 F CA -0.059 57.907 58.000 -0.057 0.000 1.275 208 F CB -0.048 38.926 39.000 -0.043 0.000 1.073 208 F HN 0.003 nan 8.300 nan 0.000 0.586 209 Q N 0.707 120.566 119.800 0.098 0.000 2.046 209 Q HA -0.103 4.239 4.340 0.002 0.000 0.200 209 Q C 0.753 176.761 176.000 0.013 0.000 0.975 209 Q CA 1.264 57.098 55.803 0.052 0.000 0.836 209 Q CB -0.027 28.731 28.738 0.034 0.000 0.896 209 Q HN 0.137 nan 8.270 nan 0.000 0.428 210 K N -0.004 120.380 120.400 -0.028 0.000 2.378 210 K HA 0.356 4.678 4.320 0.002 0.000 0.252 210 K C -0.977 175.559 176.600 -0.106 0.000 0.931 210 K CA -0.368 55.892 56.287 -0.046 0.000 0.794 210 K CB 1.219 33.695 32.500 -0.039 0.000 1.181 210 K HN -0.092 nan 8.250 nan 0.000 0.425 211 L N 4.750 125.917 121.223 -0.093 0.000 2.499 211 L HA 0.189 4.530 4.340 0.002 0.000 0.281 211 L C -1.686 175.049 176.870 -0.226 0.000 1.234 211 L CA -1.464 53.270 54.840 -0.177 0.000 0.839 211 L CB 0.132 42.169 42.059 -0.037 0.000 1.104 211 L HN 0.610 nan 8.230 nan 0.000 0.500 212 P HA -0.026 nan 4.420 nan 0.000 0.266 212 P C -0.549 176.752 177.300 0.002 0.000 1.195 212 P CA -0.143 62.711 63.100 -0.411 0.000 0.768 212 P CB 0.625 31.753 31.700 -0.954 0.000 0.838 213 S N 2.171 117.943 115.700 0.120 0.000 2.563 213 S HA -0.076 4.395 4.470 0.002 0.000 0.294 213 S C 1.400 176.131 174.600 0.217 0.000 1.279 213 S CA -0.048 58.241 58.200 0.149 0.000 1.069 213 S CB -0.009 63.275 63.200 0.139 0.000 0.828 213 S HN 0.428 nan 8.310 nan 0.000 0.497 214 K N 3.789 124.222 120.400 0.055 0.000 2.148 214 K HA -0.028 4.293 4.320 0.002 0.000 0.204 214 K C 1.663 178.276 176.600 0.022 0.000 1.050 214 K CA 1.473 57.729 56.287 -0.052 0.000 0.942 214 K CB -0.224 32.084 32.500 -0.318 0.000 0.724 214 K HN 0.596 nan 8.250 nan 0.000 0.446 215 V N 0.952 120.869 119.914 0.004 0.000 2.427 215 V HA -0.185 3.936 4.120 0.002 0.000 0.248 215 V C 2.197 178.273 176.094 -0.030 0.000 1.051 215 V CA 1.500 63.793 62.300 -0.012 0.000 1.048 215 V CB -0.289 31.522 31.823 -0.021 0.000 0.666 215 V HN 0.386 nan 8.190 nan 0.000 0.456 216 Q N -1.390 118.386 119.800 -0.040 0.000 2.354 216 Q HA 0.046 4.387 4.340 0.002 0.000 0.203 216 Q C 0.158 175.851 176.000 -0.513 0.000 0.933 216 Q CA 0.869 56.517 55.803 -0.258 0.000 0.901 216 Q CB 0.296 28.872 28.738 -0.270 0.000 1.007 216 Q HN 0.766 nan 8.270 nan 0.000 0.495 217 Y N 0.134 120.481 120.300 0.078 0.000 2.473 217 Y HA 0.224 4.775 4.550 0.002 0.000 0.345 217 Y C -1.610 174.422 175.900 0.220 0.000 0.932 217 Y CA -1.791 56.374 58.100 0.109 0.000 1.124 217 Y CB 1.042 39.493 38.460 -0.016 0.000 1.162 217 Y HN 0.038 nan 8.280 nan 0.000 0.629 218 P HA -0.176 nan 4.420 nan 0.000 0.220 218 P C 0.920 178.381 177.300 0.269 0.000 1.148 218 P CA 1.685 64.936 63.100 0.252 0.000 0.803 218 P CB 0.406 32.180 31.700 0.124 0.000 0.782 219 D N -0.634 119.917 120.400 0.251 0.000 2.144 219 D HA -0.247 4.394 4.640 0.002 0.000 0.199 219 D C 2.112 178.555 176.300 0.239 0.000 0.984 219 D CA 1.009 55.158 54.000 0.248 0.000 0.834 219 D CB -1.463 39.512 40.800 0.291 0.000 0.955 219 D HN 0.183 nan 8.370 nan 0.000 0.465 220 Y N 0.737 121.050 120.300 0.021 0.000 2.128 220 Y HA -0.293 4.258 4.550 0.002 0.000 0.284 220 Y C 1.997 177.700 175.900 -0.328 0.000 1.154 220 Y CA 1.815 59.676 58.100 -0.398 0.000 1.149 220 Y CB -0.512 37.453 38.460 -0.825 0.000 0.976 220 Y HN -0.116 nan 8.280 nan 0.000 0.505 221 Y N -0.913 119.476 120.300 0.148 0.000 2.457 221 Y HA 0.010 4.561 4.550 0.002 0.000 0.292 221 Y C 2.428 178.341 175.900 0.022 0.000 1.125 221 Y CA 0.640 58.791 58.100 0.085 0.000 1.254 221 Y CB -0.673 37.853 38.460 0.110 0.000 1.012 221 Y HN 0.220 nan 8.280 nan 0.000 0.555 222 A N 0.409 123.314 122.820 0.142 0.000 1.968 222 A HA -0.075 4.246 4.320 0.002 0.000 0.217 222 A C 1.987 179.587 177.584 0.027 0.000 1.169 222 A CA 1.793 53.881 52.037 0.085 0.000 0.638 222 A CB -0.885 18.171 19.000 0.092 0.000 0.812 222 A HN 0.627 nan 8.150 nan 0.000 0.446 223 I N -4.610 115.944 120.570 -0.026 0.000 4.187 223 I HA 0.361 4.532 4.170 0.002 0.000 0.326 223 I C -0.415 175.624 176.117 -0.131 0.000 1.302 223 I CA -0.319 60.950 61.300 -0.051 0.000 1.196 223 I CB 0.422 38.417 38.000 -0.009 0.000 1.095 223 I HN -0.143 nan 8.210 nan 0.000 0.411 224 I N 3.197 123.605 120.570 -0.270 0.000 2.304 224 I HA 0.201 4.372 4.170 0.002 0.000 0.291 224 I C 1.239 177.266 176.117 -0.150 0.000 1.018 224 I CA 0.014 61.124 61.300 -0.317 0.000 1.260 224 I CB 1.357 38.928 38.000 -0.715 0.000 1.390 224 I HN 0.298 nan 8.210 nan 0.000 0.475 225 K N 5.348 125.700 120.400 -0.080 0.000 2.062 225 K HA -0.057 4.264 4.320 0.002 0.000 0.205 225 K C 0.613 177.215 176.600 0.003 0.000 1.051 225 K CA 1.305 57.579 56.287 -0.022 0.000 0.941 225 K CB 0.402 32.894 32.500 -0.014 0.000 0.719 225 K HN 0.601 nan 8.250 nan 0.000 0.440 226 E N 1.497 121.694 120.200 -0.005 0.000 2.795 226 E HA 0.261 4.612 4.350 0.002 0.000 0.226 226 E C -2.602 174.016 176.600 0.030 0.000 1.088 226 E CA -2.605 53.807 56.400 0.022 0.000 0.812 226 E CB 1.326 31.036 29.700 0.016 0.000 1.328 226 E HN 0.076 nan 8.360 nan 0.000 0.410 227 P HA 0.159 nan 4.420 nan 0.000 0.269 227 P C -0.715 176.640 177.300 0.090 0.000 1.209 227 P CA 0.098 63.264 63.100 0.109 0.000 0.776 227 P CB 0.758 32.584 31.700 0.210 0.000 0.876 228 I N 1.665 122.283 120.570 0.080 0.000 2.841 228 I HA 0.392 4.563 4.170 0.002 0.000 0.298 228 I C -1.581 174.570 176.117 0.056 0.000 1.304 228 I CA -0.677 60.657 61.300 0.058 0.000 1.019 228 I CB 2.241 40.266 38.000 0.040 0.000 1.282 228 I HN 0.371 nan 8.210 nan 0.000 0.432 229 D N 5.250 125.676 120.400 0.045 0.000 2.614 229 D HA 0.321 4.962 4.640 0.002 0.000 0.264 229 D C 0.314 176.642 176.300 0.047 0.000 1.092 229 D CA -0.690 53.339 54.000 0.049 0.000 1.071 229 D CB 1.230 42.041 40.800 0.018 0.000 1.443 229 D HN 0.433 nan 8.370 nan 0.000 0.528 230 L N -0.433 120.825 121.223 0.058 0.000 2.217 230 L HA -0.011 4.330 4.340 0.002 0.000 0.211 230 L C 2.412 179.302 176.870 0.033 0.000 1.107 230 L CA 0.836 55.700 54.840 0.040 0.000 0.783 230 L CB -0.335 41.751 42.059 0.045 0.000 0.919 230 L HN 0.493 nan 8.230 nan 0.000 0.442 231 K N -0.014 120.403 120.400 0.028 0.000 2.063 231 K HA -0.179 4.142 4.320 0.002 0.000 0.208 231 K C 1.975 178.584 176.600 0.016 0.000 1.048 231 K CA 1.881 58.179 56.287 0.018 0.000 0.928 231 K CB -0.031 32.475 32.500 0.010 0.000 0.713 231 K HN 0.171 nan 8.250 nan 0.000 0.442 232 T N 1.398 115.963 114.554 0.018 0.000 2.777 232 T HA -0.071 4.280 4.350 0.002 0.000 0.266 232 T C 1.825 176.535 174.700 0.016 0.000 1.040 232 T CA 1.405 63.510 62.100 0.009 0.000 1.141 232 T CB -0.115 68.761 68.868 0.012 0.000 0.868 232 T HN 0.189 nan 8.240 nan 0.000 0.444 233 I N 1.315 121.917 120.570 0.053 0.000 2.226 233 I HA -0.178 3.993 4.170 0.002 0.000 0.245 233 I C 2.910 179.105 176.117 0.131 0.000 1.100 233 I CA 1.089 62.467 61.300 0.129 0.000 1.374 233 I CB -0.463 37.597 38.000 0.101 0.000 1.057 233 I HN 0.189 nan 8.210 nan 0.000 0.413 234 A N 0.103 122.965 122.820 0.070 0.000 1.902 234 A HA -0.300 4.021 4.320 0.002 0.000 0.217 234 A C 2.324 179.929 177.584 0.036 0.000 1.181 234 A CA 1.970 54.041 52.037 0.056 0.000 0.623 234 A CB -0.749 18.271 19.000 0.034 0.000 0.818 234 A HN 0.537 nan 8.150 nan 0.000 0.443 235 Q N -0.496 119.310 119.800 0.010 0.000 2.084 235 Q HA -0.192 4.149 4.340 0.002 0.000 0.202 235 Q C 2.249 178.220 176.000 -0.048 0.000 0.978 235 Q CA 1.545 57.339 55.803 -0.016 0.000 0.844 235 Q CB -0.118 28.606 28.738 -0.024 0.000 0.898 235 Q HN 0.678 nan 8.270 nan 0.000 0.426 236 R N -0.039 120.404 120.500 -0.095 0.000 2.096 236 R HA -0.096 4.245 4.340 0.002 0.000 0.235 236 R C 2.334 178.549 176.300 -0.141 0.000 1.127 236 R CA 1.528 57.472 56.100 -0.259 0.000 0.968 236 R CB -0.269 29.646 30.300 -0.642 0.000 0.861 236 R HN 0.362 nan 8.270 nan 0.000 0.440 237 I N 0.702 121.309 120.570 0.061 0.000 2.179 237 I HA -0.307 3.865 4.170 0.002 0.000 0.242 237 I C 3.168 179.320 176.117 0.058 0.000 1.088 237 I CA 1.898 63.285 61.300 0.147 0.000 1.357 237 I CB -0.671 37.424 38.000 0.158 0.000 1.051 237 I HN 0.330 nan 8.210 nan 0.000 0.409 238 Q N 0.479 120.296 119.800 0.027 0.000 2.167 238 Q HA -0.195 4.147 4.340 0.002 0.000 0.202 238 Q C 1.779 177.779 176.000 0.001 0.000 0.970 238 Q CA 1.892 57.703 55.803 0.013 0.000 0.855 238 Q CB -0.906 27.836 28.738 0.006 0.000 0.911 238 Q HN 0.523 nan 8.270 nan 0.000 0.438 239 N N -1.033 117.655 118.700 -0.019 0.000 2.412 239 N HA 0.233 4.974 4.740 0.002 0.000 0.184 239 N C 1.155 176.650 175.510 -0.025 0.000 1.101 239 N CA 1.027 54.060 53.050 -0.029 0.000 0.881 239 N CB 0.934 39.391 38.487 -0.050 0.000 0.969 239 N HN 0.715 nan 8.380 nan 0.000 0.459 240 G N -0.234 108.557 108.800 -0.015 0.000 2.136 240 G HA2 -0.280 3.681 3.960 0.002 0.000 0.242 240 G HA3 -0.280 3.681 3.960 0.002 0.000 0.242 240 G C 0.927 175.818 174.900 -0.015 0.000 0.989 240 G CA 0.610 45.715 45.100 0.007 0.000 0.682 240 G HN 0.313 nan 8.290 nan 0.000 0.522 241 S N -0.982 114.661 115.700 -0.095 0.000 2.489 241 S HA 0.177 4.648 4.470 0.002 0.000 0.228 241 S C 0.732 175.245 174.600 -0.145 0.000 0.995 241 S CA 0.451 58.558 58.200 -0.154 0.000 0.934 241 S CB 0.028 63.075 63.200 -0.256 0.000 0.771 241 S HN 0.493 nan 8.310 nan 0.000 0.522 242 Y N 1.815 122.124 120.300 0.014 0.000 2.313 242 Y HA 0.365 4.916 4.550 0.002 0.000 0.332 242 Y C 1.134 177.053 175.900 0.031 0.000 1.071 242 Y CA -0.917 57.195 58.100 0.020 0.000 1.169 242 Y CB 0.709 39.180 38.460 0.018 0.000 1.192 242 Y HN -0.176 nan 8.280 nan 0.000 0.487 243 K N 1.083 121.609 120.400 0.210 0.000 2.358 243 K HA 0.217 4.538 4.320 0.002 0.000 0.200 243 K C -0.296 176.381 176.600 0.127 0.000 1.030 243 K CA 0.114 56.483 56.287 0.137 0.000 1.097 243 K CB 0.330 32.890 32.500 0.099 0.000 0.862 243 K HN 0.635 nan 8.250 nan 0.000 0.534 244 S N -1.495 114.290 115.700 0.141 0.000 2.588 244 S HA 0.440 4.911 4.470 0.002 0.000 0.269 244 S C 0.841 175.481 174.600 0.068 0.000 1.157 244 S CA -0.837 57.430 58.200 0.112 0.000 0.824 244 S CB 0.720 64.000 63.200 0.134 0.000 1.126 244 S HN -0.069 nan 8.310 nan 0.000 0.464 245 I N 0.529 121.137 120.570 0.064 0.000 2.315 245 I HA -0.110 4.062 4.170 0.002 0.000 0.248 245 I C 2.577 178.728 176.117 0.056 0.000 1.117 245 I CA 1.707 63.024 61.300 0.027 0.000 1.404 245 I CB -0.577 37.445 38.000 0.037 0.000 1.071 245 I HN 0.945 nan 8.210 nan 0.000 0.419 246 H N 1.495 120.582 119.070 0.028 0.000 2.390 246 H HA -0.183 4.374 4.556 0.002 0.000 0.298 246 H C 2.159 177.496 175.328 0.016 0.000 1.106 246 H CA 1.710 57.789 56.048 0.050 0.000 1.297 246 H CB 0.025 29.823 29.762 0.060 0.000 1.375 246 H HN 0.314 nan 8.280 nan 0.000 0.509 247 A N 0.561 123.371 122.820 -0.017 0.000 1.902 247 A HA -0.193 4.128 4.320 0.002 0.000 0.217 247 A C 2.583 180.025 177.584 -0.237 0.000 1.181 247 A CA 1.728 53.741 52.037 -0.041 0.000 0.623 247 A CB -0.830 18.282 19.000 0.186 0.000 0.818 247 A HN 0.637 nan 8.150 nan 0.000 0.443 248 M N -0.473 118.803 119.600 -0.541 0.000 2.175 248 M HA -0.081 4.400 4.480 0.002 0.000 0.264 248 M C 2.248 178.243 176.300 -0.508 0.000 1.063 248 M CA 1.516 56.343 55.300 -0.789 0.000 1.119 248 M CB -0.240 31.884 32.600 -0.793 0.000 1.377 248 M HN 0.420 nan 8.290 nan 0.000 0.415 249 A N 0.835 123.464 122.820 -0.317 0.000 1.908 249 A HA -0.215 4.106 4.320 0.002 0.000 0.218 249 A C 2.034 179.424 177.584 -0.322 0.000 1.181 249 A CA 2.032 53.866 52.037 -0.338 0.000 0.627 249 A CB -0.633 18.404 19.000 0.062 0.000 0.818 249 A HN 0.594 nan 8.150 nan 0.000 0.445 250 K N -0.592 119.622 120.400 -0.310 0.000 2.147 250 K HA -0.141 4.180 4.320 0.002 0.000 0.205 250 K C 1.355 177.864 176.600 -0.152 0.000 1.049 250 K CA 1.378 57.539 56.287 -0.210 0.000 0.936 250 K CB -0.195 32.179 32.500 -0.209 0.000 0.722 250 K HN 0.378 nan 8.250 nan 0.000 0.446 251 D N 0.714 121.013 120.400 -0.169 0.000 2.183 251 D HA -0.077 4.564 4.640 0.002 0.000 0.203 251 D C 1.811 177.993 176.300 -0.197 0.000 0.969 251 D CA 0.706 54.637 54.000 -0.115 0.000 0.842 251 D CB 0.052 40.846 40.800 -0.009 0.000 0.957 251 D HN 0.042 nan 8.370 nan 0.000 0.484 252 I N 1.422 121.760 120.570 -0.387 0.000 2.252 252 I HA -0.195 3.976 4.170 0.002 0.000 0.245 252 I C 1.636 177.609 176.117 -0.240 0.000 1.102 252 I CA 1.166 62.194 61.300 -0.453 0.000 1.385 252 I CB -0.857 36.548 38.000 -0.992 0.000 1.064 252 I HN -0.048 nan 8.210 nan 0.000 0.414 253 D N 0.760 121.066 120.400 -0.157 0.000 2.123 253 D HA -0.189 4.452 4.640 0.002 0.000 0.196 253 D C 2.169 178.438 176.300 -0.052 0.000 0.992 253 D CA 0.984 54.959 54.000 -0.043 0.000 0.833 253 D CB -0.348 40.454 40.800 0.003 0.000 0.954 253 D HN 0.195 nan 8.370 nan 0.000 0.455 254 L N 0.602 121.789 121.223 -0.059 0.000 2.017 254 L HA -0.064 4.278 4.340 0.002 0.000 0.208 254 L C 2.221 179.079 176.870 -0.020 0.000 1.073 254 L CA 1.271 56.091 54.840 -0.033 0.000 0.745 254 L CB -0.723 41.321 42.059 -0.025 0.000 0.894 254 L HN 0.039 nan 8.230 nan 0.000 0.432 255 L N -0.494 120.710 121.223 -0.032 0.000 2.013 255 L HA -0.212 4.130 4.340 0.002 0.000 0.212 255 L C 2.449 179.340 176.870 0.034 0.000 1.073 255 L CA 1.995 56.843 54.840 0.014 0.000 0.753 255 L CB -0.549 41.495 42.059 -0.024 0.000 0.890 255 L HN 0.335 nan 8.230 nan 0.000 0.432 256 A N -0.632 122.164 122.820 -0.040 0.000 1.897 256 A HA -0.221 4.100 4.320 0.002 0.000 0.215 256 A C 2.413 179.965 177.584 -0.054 0.000 1.181 256 A CA 1.738 53.740 52.037 -0.058 0.000 0.620 256 A CB -0.568 18.370 19.000 -0.103 0.000 0.821 256 A HN 0.486 nan 8.150 nan 0.000 0.443 257 K N -0.269 120.104 120.400 -0.045 0.000 2.057 257 K HA -0.208 4.113 4.320 0.002 0.000 0.207 257 K C 1.657 178.244 176.600 -0.022 0.000 1.049 257 K CA 1.680 57.941 56.287 -0.044 0.000 0.931 257 K CB -0.232 32.250 32.500 -0.029 0.000 0.714 257 K HN 0.403 nan 8.250 nan 0.000 0.440 258 N N 0.836 119.535 118.700 -0.001 0.000 2.120 258 N HA -0.147 4.595 4.740 0.002 0.000 0.188 258 N C 1.682 177.226 175.510 0.056 0.000 1.024 258 N CA 1.470 54.519 53.050 -0.001 0.000 0.852 258 N CB -0.482 38.008 38.487 0.005 0.000 1.003 258 N HN 0.310 nan 8.380 nan 0.000 0.424 259 A N 1.117 124.005 122.820 0.113 0.000 1.933 259 A HA -0.104 4.218 4.320 0.002 0.000 0.218 259 A C 1.995 179.654 177.584 0.124 0.000 1.175 259 A CA 1.377 53.519 52.037 0.176 0.000 0.628 259 A CB -0.312 18.875 19.000 0.313 0.000 0.814 259 A HN 0.262 nan 8.150 nan 0.000 0.444 260 K N -0.842 119.550 120.400 -0.015 0.000 2.486 260 K HA 0.031 4.352 4.320 0.002 0.000 0.194 260 K C 1.525 178.200 176.600 0.125 0.000 1.033 260 K CA 1.161 57.394 56.287 -0.090 0.000 1.004 260 K CB 0.014 32.214 32.500 -0.500 0.000 0.798 260 K HN 0.447 nan 8.250 nan 0.000 0.495 261 T N -0.381 114.223 114.554 0.083 0.000 2.953 261 T HA -0.075 4.276 4.350 0.002 0.000 0.247 261 T C 1.309 176.058 174.700 0.081 0.000 1.029 261 T CA 0.578 62.720 62.100 0.071 0.000 1.144 261 T CB -0.238 68.640 68.868 0.016 0.000 0.870 261 T HN 0.219 nan 8.240 nan 0.000 0.446 262 Y N 2.186 122.475 120.300 -0.018 0.000 2.220 262 Y HA 0.149 4.700 4.550 0.002 0.000 0.291 262 Y C 0.819 176.756 175.900 0.062 0.000 1.129 262 Y CA 0.525 58.616 58.100 -0.014 0.000 1.161 262 Y CB -0.222 38.221 38.460 -0.029 0.000 0.997 262 Y HN 0.134 nan 8.280 nan 0.000 0.522 263 N N -0.168 118.580 118.700 0.079 0.000 2.491 263 N HA 0.282 5.023 4.740 0.002 0.000 0.279 263 N C -1.112 174.475 175.510 0.128 0.000 1.236 263 N CA -0.580 52.498 53.050 0.045 0.000 0.982 263 N CB 0.708 39.293 38.487 0.163 0.000 1.194 263 N HN 0.006 nan 8.380 nan 0.000 0.582 264 E N -0.208 120.035 120.200 0.071 0.000 2.235 264 E HA 0.435 4.787 4.350 0.002 0.000 0.265 264 E C -2.540 173.854 176.600 -0.343 0.000 0.940 264 E CA -1.889 54.480 56.400 -0.051 0.000 0.819 264 E CB 0.886 30.526 29.700 -0.100 0.000 1.206 264 E HN 0.289 nan 8.360 nan 0.000 0.409 265 P HA 0.050 nan 4.420 nan 0.000 0.264 265 P C 0.577 177.513 177.300 -0.608 0.000 1.183 265 P CA 1.171 63.453 63.100 -1.363 0.000 0.763 265 P CB 0.498 31.711 31.700 -0.812 0.000 0.807 266 G N 1.618 110.139 108.800 -0.466 0.000 2.225 266 G HA2 -0.247 3.714 3.960 0.002 0.000 0.254 266 G HA3 -0.247 3.714 3.960 0.002 0.000 0.254 266 G C 0.402 175.264 174.900 -0.063 0.000 0.988 266 G CA 0.305 45.303 45.100 -0.170 0.000 0.625 266 G HN 0.813 nan 8.290 nan 0.000 0.527 267 S N -0.254 115.421 115.700 -0.041 0.000 2.603 267 S HA 0.563 5.034 4.470 0.002 0.000 0.268 267 S C 1.112 175.786 174.600 0.124 0.000 1.317 267 S CA 0.705 58.934 58.200 0.049 0.000 1.012 267 S CB 1.936 65.176 63.200 0.066 0.000 0.926 267 S HN 0.335 nan 8.310 nan 0.000 0.539 268 Q N 1.090 120.953 119.800 0.104 0.000 2.124 268 Q HA -0.035 4.306 4.340 0.002 0.000 0.202 268 Q C 1.819 177.927 176.000 0.179 0.000 0.977 268 Q CA 1.751 57.627 55.803 0.122 0.000 0.850 268 Q CB -0.887 27.904 28.738 0.088 0.000 0.901 268 Q HN 0.683 nan 8.270 nan 0.000 0.429 269 V N 0.271 120.291 119.914 0.176 0.000 2.358 269 V HA -0.202 3.919 4.120 0.002 0.000 0.246 269 V C 1.929 178.219 176.094 0.328 0.000 1.047 269 V CA 1.781 64.213 62.300 0.220 0.000 1.035 269 V CB -0.690 31.187 31.823 0.090 0.000 0.658 269 V HN 0.392 nan 8.190 nan 0.000 0.452 270 F N 1.195 121.224 119.950 0.132 0.000 2.095 270 F HA -0.196 4.333 4.527 0.003 0.000 0.298 270 F C 2.393 178.254 175.800 0.101 0.000 1.104 270 F CA 1.932 60.000 58.000 0.113 0.000 1.232 270 F CB -0.252 38.786 39.000 0.064 0.000 0.987 270 F HN 0.020 nan 8.300 nan 0.000 0.475 271 K N -0.168 120.470 120.400 0.396 0.000 2.026 271 K HA -0.186 4.136 4.320 0.002 0.000 0.208 271 K C 1.734 178.414 176.600 0.133 0.000 1.048 271 K CA 1.706 58.142 56.287 0.247 0.000 0.929 271 K CB -0.390 32.220 32.500 0.183 0.000 0.713 271 K HN 0.242 nan 8.250 nan 0.000 0.439 272 D N 0.627 121.122 120.400 0.158 0.000 2.178 272 D HA -0.104 4.538 4.640 0.002 0.000 0.202 272 D C 1.819 178.064 176.300 -0.092 0.000 0.974 272 D CA 1.107 55.162 54.000 0.091 0.000 0.841 272 D CB -0.171 40.778 40.800 0.249 0.000 0.953 272 D HN 0.207 nan 8.370 nan 0.000 0.478 273 A N 1.237 124.045 122.820 -0.020 0.000 1.877 273 A HA -0.215 4.107 4.320 0.002 0.000 0.216 273 A C 2.041 179.511 177.584 -0.190 0.000 1.186 273 A CA 1.403 53.316 52.037 -0.207 0.000 0.620 273 A CB -0.482 18.492 19.000 -0.042 0.000 0.822 273 A HN 0.115 nan 8.150 nan 0.000 0.443 274 N N 0.207 118.829 118.700 -0.130 0.000 2.166 274 N HA -0.089 4.653 4.740 0.002 0.000 0.186 274 N C 1.968 177.453 175.510 -0.041 0.000 1.019 274 N CA 1.521 54.524 53.050 -0.079 0.000 0.856 274 N CB -0.395 38.072 38.487 -0.033 0.000 0.993 274 N HN 0.446 nan 8.380 nan 0.000 0.426 275 S N 1.023 116.698 115.700 -0.041 0.000 2.368 275 S HA 0.025 4.496 4.470 0.002 0.000 0.225 275 S C 2.093 176.659 174.600 -0.057 0.000 1.030 275 S CA 0.524 58.706 58.200 -0.030 0.000 0.999 275 S CB -0.084 63.104 63.200 -0.019 0.000 0.844 275 S HN 0.279 nan 8.310 nan 0.000 0.459 276 I N 1.275 121.760 120.570 -0.142 0.000 2.226 276 I HA -0.227 3.945 4.170 0.002 0.000 0.245 276 I C 2.530 178.615 176.117 -0.053 0.000 1.100 276 I CA 1.230 62.432 61.300 -0.162 0.000 1.374 276 I CB -0.244 37.535 38.000 -0.368 0.000 1.057 276 I HN 0.238 nan 8.210 nan 0.000 0.413 277 K N 1.317 121.698 120.400 -0.032 0.000 2.063 277 K HA -0.264 4.057 4.320 0.002 0.000 0.208 277 K C 2.223 178.966 176.600 0.239 0.000 1.048 277 K CA 1.678 58.037 56.287 0.121 0.000 0.928 277 K CB -0.050 32.513 32.500 0.104 0.000 0.713 277 K HN 0.112 nan 8.250 nan 0.000 0.442 278 K N 0.673 121.148 120.400 0.124 0.000 2.026 278 K HA -0.136 4.185 4.320 0.002 0.000 0.208 278 K C 2.016 178.674 176.600 0.098 0.000 1.048 278 K CA 1.599 57.955 56.287 0.115 0.000 0.929 278 K CB -0.125 32.407 32.500 0.053 0.000 0.713 278 K HN 0.132 nan 8.250 nan 0.000 0.439 279 I N 0.554 121.158 120.570 0.057 0.000 2.179 279 I HA -0.265 3.906 4.170 0.002 0.000 0.242 279 I C 2.270 178.396 176.117 0.015 0.000 1.088 279 I CA 1.250 62.563 61.300 0.023 0.000 1.357 279 I CB -0.305 37.697 38.000 0.005 0.000 1.051 279 I HN 0.201 nan 8.210 nan 0.000 0.409 280 F N 0.923 120.811 119.950 -0.103 0.000 2.075 280 F HA -0.300 4.228 4.527 0.001 0.000 0.297 280 F C 2.309 177.977 175.800 -0.219 0.000 1.113 280 F CA 1.742 59.621 58.000 -0.202 0.000 1.218 280 F CB -0.556 38.253 39.000 -0.319 0.000 0.984 280 F HN -0.033 nan 8.300 nan 0.000 0.472 281 Y N -0.065 120.222 120.300 -0.022 0.000 2.293 281 Y HA -0.189 4.362 4.550 0.002 0.000 0.291 281 Y C 2.526 178.332 175.900 -0.158 0.000 1.137 281 Y CA 1.607 59.639 58.100 -0.113 0.000 1.202 281 Y CB -0.600 37.889 38.460 0.047 0.000 0.990 281 Y HN 0.101 nan 8.280 nan 0.000 0.537 282 M N -0.660 118.950 119.600 0.016 0.000 2.132 282 M HA -0.213 4.269 4.480 0.002 0.000 0.263 282 M C 2.217 178.458 176.300 -0.098 0.000 1.065 282 M CA 1.707 56.991 55.300 -0.027 0.000 1.122 282 M CB -0.235 32.354 32.600 -0.018 0.000 1.365 282 M HN -0.025 nan 8.290 nan 0.000 0.411 283 K N 0.912 121.211 120.400 -0.168 0.000 2.057 283 K HA -0.136 4.186 4.320 0.002 0.000 0.206 283 K C 1.831 178.284 176.600 -0.245 0.000 1.050 283 K CA 1.488 57.659 56.287 -0.193 0.000 0.935 283 K CB -0.191 32.185 32.500 -0.207 0.000 0.715 283 K HN 0.118 nan 8.250 nan 0.000 0.439 284 K N -0.273 119.879 120.400 -0.414 0.000 2.032 284 K HA -0.146 4.175 4.320 0.002 0.000 0.209 284 K C 1.912 178.429 176.600 -0.138 0.000 1.048 284 K CA 1.484 57.548 56.287 -0.371 0.000 0.927 284 K CB -0.311 31.836 32.500 -0.588 0.000 0.712 284 K HN 0.204 nan 8.250 nan 0.000 0.441 285 A N 1.203 123.977 122.820 -0.077 0.000 1.902 285 A HA -0.197 4.124 4.320 0.002 0.000 0.217 285 A C 1.851 179.450 177.584 0.024 0.000 1.181 285 A CA 1.782 53.821 52.037 0.002 0.000 0.623 285 A CB -0.485 18.523 19.000 0.013 0.000 0.818 285 A HN 0.500 nan 8.150 nan 0.000 0.443 286 E N -0.339 119.850 120.200 -0.020 0.000 2.077 286 E HA -0.145 4.207 4.350 0.002 0.000 0.193 286 E C 1.881 178.521 176.600 0.067 0.000 0.989 286 E CA 1.233 57.634 56.400 0.003 0.000 0.800 286 E CB -0.286 29.385 29.700 -0.049 0.000 0.746 286 E HN 0.698 nan 8.360 nan 0.000 0.452 287 I N 0.914 121.495 120.570 0.018 0.000 2.179 287 I HA -0.255 3.916 4.170 0.002 0.000 0.242 287 I C 2.567 178.747 176.117 0.106 0.000 1.088 287 I CA 1.119 62.450 61.300 0.052 0.000 1.357 287 I CB -0.096 37.893 38.000 -0.018 0.000 1.051 287 I HN 0.059 nan 8.210 nan 0.000 0.409 288 E N 0.426 120.670 120.200 0.073 0.000 2.110 288 E HA -0.285 4.066 4.350 0.002 0.000 0.193 288 E C 2.181 178.840 176.600 0.098 0.000 0.988 288 E CA 1.455 57.900 56.400 0.075 0.000 0.804 288 E CB -0.332 29.401 29.700 0.054 0.000 0.745 288 E HN 0.439 nan 8.360 nan 0.000 0.458 289 H N -1.011 118.083 119.070 0.040 0.000 2.353 289 H HA -0.167 4.390 4.556 0.002 0.000 0.300 289 H C 1.871 177.242 175.328 0.072 0.000 1.090 289 H CA 1.992 58.066 56.048 0.044 0.000 1.327 289 H CB -0.092 29.693 29.762 0.039 0.000 1.383 289 H HN 0.365 nan 8.280 nan 0.000 0.508 290 H N 0.783 119.923 119.070 0.117 0.000 2.423 290 H HA -0.045 4.513 4.556 0.002 0.000 0.297 290 H C 1.935 177.273 175.328 0.016 0.000 1.075 290 H CA 1.492 57.579 56.048 0.066 0.000 1.342 290 H CB 0.186 29.990 29.762 0.071 0.000 1.395 290 H HN 0.320 nan 8.280 nan 0.000 0.530 291 E N -0.103 120.062 120.200 -0.057 0.000 2.347 291 E HA -0.094 4.258 4.350 0.002 0.000 0.196 291 E C 1.362 177.883 176.600 -0.131 0.000 1.008 291 E CA 0.660 56.995 56.400 -0.108 0.000 0.852 291 E CB -0.006 29.694 29.700 0.000 0.000 0.783 291 E HN 0.649 nan 8.360 nan 0.000 0.505 292 M N -0.128 119.388 119.600 -0.139 0.000 2.431 292 M HA 0.191 4.672 4.480 0.002 0.000 0.237 292 M C 0.535 176.737 176.300 -0.164 0.000 1.130 292 M CA -0.107 55.107 55.300 -0.144 0.000 1.002 292 M CB 0.634 33.138 32.600 -0.159 0.000 1.524 292 M HN -0.102 nan 8.290 nan 0.000 0.482 293 A N 0.000 122.714 122.820 -0.177 0.000 2.254 293 A HA 0.000 4.321 4.320 0.002 0.000 0.244 293 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 293 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 293 A HN 0.000 nan 8.150 nan 0.000 0.486