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 2q60_1_B DATA FIRST_RESID 106 DATA SEQUENCE DDMPVDKILE AELISDXXXX XXXXXXXXXX XXXXXXXXCK AADRQLVTLV DATA SEQUENCE EWAKRIPHFS SLPLEDQVIL LRAGWNELLI ASFSHRSIDV KDSILLASGL DATA SEQUENCE HVHRHSAHQA GVGPIFDRVL TELVSKMRDM MMDKTELGCL RAVVLFNPDV DATA SEQUENCE KNPSDSAHIE SLREKVYASL EAYCRSKYPD QPGRFAKLLL RLPALRSIGL DATA SEQUENCE KCLEHLFFFK LIGDTPIDKF 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 106 D HA 0.000 nan 4.640 nan 0.000 0.175 106 D C 0.000 176.381 176.300 0.135 0.000 2.045 106 D CA 0.000 54.145 54.000 0.241 0.000 0.868 106 D CB 0.000 40.935 40.800 0.225 0.000 0.688 107 D N -0.726 119.774 120.400 0.167 0.000 2.654 107 D HA 0.643 5.283 4.640 0.000 0.000 0.255 107 D C -1.006 175.245 176.300 -0.081 0.000 1.101 107 D CA -0.461 53.554 54.000 0.026 0.000 1.116 107 D CB 1.715 42.546 40.800 0.053 0.000 1.348 107 D HN 0.184 nan 8.370 nan 0.000 0.609 108 M N 1.027 120.588 119.600 -0.066 0.000 2.769 108 M HA 0.280 4.760 4.480 0.000 0.000 0.309 108 M C -2.841 173.446 176.300 -0.022 0.000 1.427 108 M CA -1.502 53.755 55.300 -0.072 0.000 0.657 108 M CB 1.483 34.006 32.600 -0.129 0.000 1.947 108 M HN -0.024 nan 8.290 nan 0.000 0.396 109 P HA 0.090 nan 4.420 nan 0.000 0.276 109 P C 0.860 178.160 177.300 -0.000 0.000 1.253 109 P CA -0.102 63.003 63.100 0.008 0.000 0.766 109 P CB 1.499 33.209 31.700 0.017 0.000 0.845 110 V N 3.607 123.519 119.914 -0.002 0.000 2.626 110 V HA -0.196 3.924 4.120 0.000 0.000 0.252 110 V C 2.012 178.077 176.094 -0.047 0.000 1.067 110 V CA 2.440 64.718 62.300 -0.036 0.000 1.081 110 V CB -0.861 30.925 31.823 -0.062 0.000 0.686 110 V HN 0.633 nan 8.190 nan 0.000 0.468 111 D N -0.982 119.412 120.400 -0.010 0.000 2.178 111 D HA -0.223 4.417 4.640 0.000 0.000 0.202 111 D C 1.702 177.998 176.300 -0.008 0.000 0.974 111 D CA 0.978 54.976 54.000 -0.002 0.000 0.841 111 D CB -0.243 40.569 40.800 0.020 0.000 0.953 111 D HN 0.360 nan 8.370 nan 0.000 0.478 112 K N 0.610 121.005 120.400 -0.010 0.000 2.228 112 K HA 0.093 4.413 4.320 0.000 0.000 0.202 112 K C 2.452 179.028 176.600 -0.040 0.000 1.051 112 K CA 0.094 56.371 56.287 -0.017 0.000 0.960 112 K CB -0.189 32.306 32.500 -0.009 0.000 0.743 112 K HN 0.359 nan 8.250 nan 0.000 0.458 113 I N 1.096 121.641 120.570 -0.042 0.000 2.286 113 I HA -0.233 3.937 4.170 0.000 0.000 0.248 113 I C 2.374 178.487 176.117 -0.007 0.000 1.115 113 I CA 0.780 62.051 61.300 -0.047 0.000 1.392 113 I CB -0.160 37.821 38.000 -0.031 0.000 1.065 113 I HN 0.056 nan 8.210 nan 0.000 0.418 114 L N 0.977 122.187 121.223 -0.021 0.000 2.056 114 L HA -0.249 4.092 4.340 0.000 0.000 0.207 114 L C 3.049 179.933 176.870 0.023 0.000 1.078 114 L CA 2.034 56.870 54.840 -0.006 0.000 0.749 114 L CB -0.639 41.407 42.059 -0.021 0.000 0.901 114 L HN 0.343 nan 8.230 nan 0.000 0.433 115 E N 0.073 120.279 120.200 0.011 0.000 2.049 115 E HA -0.304 4.046 4.350 0.000 0.000 0.198 115 E C 2.118 178.737 176.600 0.032 0.000 1.007 115 E CA 1.801 58.211 56.400 0.016 0.000 0.809 115 E CB -1.155 nan 29.700 nan 0.000 0.749 115 E HN 0.712 nan 8.360 nan 0.000 0.450 116 A N 0.900 123.724 122.820 0.007 0.000 1.903 116 A HA -0.276 4.045 4.320 0.000 0.000 0.219 116 A C 2.217 179.955 177.584 0.258 0.000 1.191 116 A CA 2.045 54.099 52.037 0.028 0.000 0.638 116 A CB -0.329 18.516 19.000 -0.257 0.000 0.823 116 A HN 0.488 nan 8.150 nan 0.000 0.451 117 E N -0.310 120.037 120.200 0.245 0.000 2.106 117 E HA -0.083 4.267 4.350 0.000 0.000 0.192 117 E C 2.111 178.774 176.600 0.104 0.000 0.984 117 E CA 0.866 57.383 56.400 0.194 0.000 0.806 117 E CB -0.324 29.440 29.700 0.106 0.000 0.750 117 E HN 0.696 nan 8.360 nan 0.000 0.458 118 L N 0.313 121.585 121.223 0.081 0.000 2.072 118 L HA -0.066 4.275 4.340 0.000 0.000 0.205 118 L C 0.973 177.879 176.870 0.059 0.000 1.079 118 L CA 0.303 55.179 54.840 0.060 0.000 0.752 118 L CB -0.166 41.922 42.059 0.049 0.000 0.906 118 L HN 0.004 nan 8.230 nan 0.000 0.436 119 I N 0.028 120.637 120.570 0.065 0.000 2.352 119 I HA -0.043 4.127 4.170 0.000 0.000 0.303 119 I C 0.717 176.882 176.117 0.081 0.000 1.194 119 I CA 0.904 62.240 61.300 0.060 0.000 1.518 119 I CB 0.008 38.037 38.000 0.048 0.000 1.489 119 I HN 0.098 nan 8.210 nan 0.000 0.702 120 S N 0.866 116.605 115.700 0.065 0.000 1.574 120 S HA -0.048 4.422 4.470 0.000 0.000 0.114 120 S C -0.240 174.381 174.600 0.036 0.000 0.516 120 S CA -0.219 58.016 58.200 0.059 0.000 1.633 120 S CB -0.393 62.856 63.200 0.082 0.000 0.859 120 S HN 0.686 nan 8.310 nan 0.000 0.309 145 K N 1.651 122.044 120.400 -0.011 0.000 2.551 145 K HA 0.054 4.374 4.320 0.000 0.000 0.192 145 K C 1.587 178.176 176.600 -0.019 0.000 1.027 145 K CA 0.811 57.096 56.287 -0.004 0.000 1.059 145 K CB -0.007 32.502 32.500 0.015 0.000 0.831 145 K HN 0.663 nan 8.250 nan 0.000 0.508 146 A N 1.271 124.072 122.820 -0.031 0.000 2.125 146 A HA -0.061 4.259 4.320 0.000 0.000 0.219 146 A C 2.065 179.625 177.584 -0.039 0.000 1.156 146 A CA 1.377 53.395 52.037 -0.031 0.000 0.671 146 A CB -0.277 18.702 19.000 -0.034 0.000 0.794 146 A HN 0.291 nan 8.150 nan 0.000 0.459 147 A N -0.462 122.319 122.820 -0.065 0.000 2.261 147 A HA 0.093 4.413 4.320 0.000 0.000 0.208 147 A C 1.388 178.966 177.584 -0.011 0.000 1.223 147 A CA 1.129 53.131 52.037 -0.058 0.000 0.833 147 A CB -0.636 18.260 19.000 -0.174 0.000 0.830 147 A HN 0.517 nan 8.150 nan 0.000 0.483 148 D N 0.214 120.606 120.400 -0.013 0.000 2.219 148 D HA -0.057 4.583 4.640 0.000 0.000 0.205 148 D C 1.767 178.067 176.300 0.001 0.000 0.970 148 D CA 1.365 55.361 54.000 -0.007 0.000 0.851 148 D CB -0.107 40.690 40.800 -0.005 0.000 0.943 148 D HN 0.367 nan 8.370 nan 0.000 0.488 149 R N 0.506 121.008 120.500 0.002 0.000 4.980 149 R HA 0.239 4.579 4.340 0.000 0.000 0.190 149 R C 1.102 177.413 176.300 0.019 0.000 2.095 149 R CA 0.520 56.625 56.100 0.008 0.000 1.717 149 R CB -1.195 29.107 30.300 0.003 0.000 1.337 149 R HN 0.483 nan 8.270 nan 0.000 0.820 150 Q N -1.631 118.184 119.800 0.024 0.000 1.969 150 Q HA 0.091 4.431 4.340 0.000 0.000 0.177 150 Q C 2.210 178.215 176.000 0.008 0.000 0.686 150 Q CA 0.792 56.616 55.803 0.034 0.000 0.788 150 Q CB -0.307 28.486 28.738 0.092 0.000 1.223 150 Q HN 0.440 nan 8.270 nan 0.000 0.391 151 L N 0.468 121.685 121.223 -0.009 0.000 2.046 151 L HA -0.060 4.280 4.340 0.000 0.000 0.208 151 L C 2.291 179.159 176.870 -0.004 0.000 1.077 151 L CA 2.371 57.187 54.840 -0.040 0.000 0.747 151 L CB -1.668 40.347 42.059 -0.074 0.000 0.896 151 L HN 0.168 nan 8.230 nan 0.000 0.432 152 V N -0.223 119.695 119.914 0.007 0.000 2.261 152 V HA -0.311 3.809 4.120 0.000 0.000 0.246 152 V C 2.885 179.000 176.094 0.036 0.000 1.047 152 V CA 2.544 64.858 62.300 0.022 0.000 1.015 152 V CB -1.125 30.709 31.823 0.019 0.000 0.642 152 V HN 0.739 nan 8.190 nan 0.000 0.446 153 T N 0.477 115.051 114.554 0.033 0.000 2.778 153 T HA -0.222 4.128 4.350 0.000 0.000 0.269 153 T C 1.829 176.570 174.700 0.068 0.000 1.050 153 T CA 1.857 63.984 62.100 0.045 0.000 1.137 153 T CB -0.345 68.540 68.868 0.028 0.000 0.860 153 T HN 0.284 nan 8.240 nan 0.000 0.468 154 L N 2.092 123.341 121.223 0.044 0.000 2.005 154 L HA -0.020 4.320 4.340 0.000 0.000 0.207 154 L C 2.631 179.580 176.870 0.131 0.000 1.072 154 L CA 1.470 56.349 54.840 0.065 0.000 0.744 154 L CB -0.718 41.350 42.059 0.016 0.000 0.895 154 L HN 0.272 nan 8.230 nan 0.000 0.433 155 V N -3.319 116.646 119.914 0.085 0.000 2.626 155 V HA -0.128 3.992 4.120 0.000 0.000 0.252 155 V C 2.291 178.429 176.094 0.074 0.000 1.067 155 V CA 1.467 63.819 62.300 0.086 0.000 1.081 155 V CB -0.890 30.988 31.823 0.093 0.000 0.686 155 V HN 0.459 nan 8.190 nan 0.000 0.468 156 E N -0.024 120.224 120.200 0.081 0.000 2.028 156 E HA -0.216 4.134 4.350 0.000 0.000 0.191 156 E C 1.744 178.379 176.600 0.059 0.000 0.988 156 E CA 1.839 58.280 56.400 0.068 0.000 0.799 156 E CB -0.482 29.261 29.700 0.071 0.000 0.755 156 E HN 0.878 nan 8.360 nan 0.000 0.447 157 W N 1.972 123.221 121.300 -0.086 0.000 2.335 157 W HA -0.247 4.414 4.660 0.000 0.000 0.311 157 W C 2.393 178.788 176.519 -0.207 0.000 1.213 157 W CA 2.697 59.969 57.345 -0.121 0.000 1.274 157 W CB -0.361 29.024 29.460 -0.125 0.000 1.148 157 W HN 0.068 nan 8.180 nan 0.000 0.498 158 A N 0.950 123.652 122.820 -0.197 0.000 1.883 158 A HA -0.200 4.120 4.320 0.000 0.000 0.217 158 A C 2.027 179.129 177.584 -0.802 0.000 1.186 158 A CA 3.377 54.895 52.037 -0.864 0.000 0.624 158 A CB -1.635 16.882 19.000 -0.805 0.000 0.822 158 A HN 0.334 nan 8.150 nan 0.000 0.444 159 K N -0.128 120.139 120.400 -0.221 0.000 2.147 159 K HA -0.057 4.263 4.320 0.000 0.000 0.205 159 K C 2.049 178.627 176.600 -0.037 0.000 1.049 159 K CA 1.646 57.983 56.287 0.083 0.000 0.936 159 K CB -0.607 31.957 32.500 0.107 0.000 0.722 159 K HN 0.555 nan 8.250 nan 0.000 0.446 160 R N -0.105 120.284 120.500 -0.185 0.000 2.319 160 R HA 0.137 4.477 4.340 0.000 0.000 0.204 160 R C -0.329 175.807 176.300 -0.273 0.000 0.954 160 R CA -0.179 55.810 56.100 -0.184 0.000 1.066 160 R CB -0.094 30.109 30.300 -0.162 0.000 0.991 160 R HN 0.292 nan 8.270 nan 0.000 0.486 161 I N 2.146 122.492 120.570 -0.373 0.000 2.396 161 I HA 0.258 4.428 4.170 0.000 0.000 0.292 161 I C -2.107 174.019 176.117 0.014 0.000 0.999 161 I CA -3.253 57.861 61.300 -0.310 0.000 1.310 161 I CB 1.082 38.730 38.000 -0.586 0.000 1.404 161 I HN -0.218 nan 8.210 nan 0.000 0.496 162 P HA 0.054 nan 4.420 nan 0.000 0.264 162 P C -0.279 177.319 177.300 0.497 0.000 1.183 162 P CA 0.674 63.949 63.100 0.292 0.000 0.763 162 P CB 0.156 32.029 31.700 0.288 0.000 0.807 163 H N -0.567 118.568 119.070 0.109 0.000 3.641 163 H HA -0.230 4.326 4.556 0.000 0.000 0.193 163 H C 0.810 176.225 175.328 0.144 0.000 1.013 163 H CA 1.296 57.393 56.048 0.082 0.000 1.212 163 H CB -2.578 27.184 29.762 -0.000 0.000 1.089 163 H HN 0.461 nan 8.280 nan 0.000 0.339 164 F N 1.148 121.239 119.950 0.235 0.000 2.074 164 F HA -0.063 4.464 4.527 0.000 0.000 0.293 164 F C 2.282 178.117 175.800 0.059 0.000 1.116 164 F CA 1.813 59.922 58.000 0.181 0.000 1.212 164 F CB -0.297 38.718 39.000 0.025 0.000 0.998 164 F HN 0.077 nan 8.300 nan 0.000 0.471 165 S N -0.362 115.387 115.700 0.082 0.000 2.399 165 S HA -0.123 4.347 4.470 0.000 0.000 0.231 165 S C 1.301 175.842 174.600 -0.098 0.000 1.022 165 S CA 1.151 59.321 58.200 -0.051 0.000 0.983 165 S CB -0.561 62.676 63.200 0.063 0.000 0.803 165 S HN 0.282 nan 8.310 nan 0.000 0.480 166 S N 1.666 117.331 115.700 -0.059 0.000 4.069 166 S HA 0.545 5.015 4.470 0.000 0.000 0.192 166 S C -0.098 174.455 174.600 -0.078 0.000 1.441 166 S CA -0.091 58.066 58.200 -0.071 0.000 0.994 166 S CB -0.756 62.386 63.200 -0.097 0.000 1.456 166 S HN 0.499 nan 8.310 nan 0.000 0.458 167 L N 0.303 121.450 121.223 -0.126 0.000 2.794 167 L HA 0.745 5.085 4.340 0.000 0.000 0.261 167 L C -3.061 173.722 176.870 -0.145 0.000 0.989 167 L CA -2.300 52.454 54.840 -0.143 0.000 0.900 167 L CB -0.362 41.564 42.059 -0.223 0.000 1.473 167 L HN 0.106 nan 8.230 nan 0.000 0.414 168 P HA 0.229 nan 4.420 nan 0.000 0.263 168 P C 1.290 178.526 177.300 -0.107 0.000 1.175 168 P CA 0.366 63.421 63.100 -0.075 0.000 0.761 168 P CB 0.807 32.483 31.700 -0.041 0.000 0.794 169 L N 2.697 123.870 121.223 -0.083 0.000 2.131 169 L HA -0.161 4.179 4.340 0.000 0.000 0.210 169 L C 2.499 179.338 176.870 -0.052 0.000 1.092 169 L CA 2.469 57.261 54.840 -0.080 0.000 0.759 169 L CB -1.286 40.744 42.059 -0.048 0.000 0.903 169 L HN 0.657 nan 8.230 nan 0.000 0.435 170 E N -0.678 119.502 120.200 -0.033 0.000 2.012 170 E HA -0.290 4.060 4.350 0.000 0.000 0.197 170 E C 1.928 178.524 176.600 -0.006 0.000 1.007 170 E CA 1.948 58.342 56.400 -0.010 0.000 0.816 170 E CB -0.801 28.898 29.700 -0.003 0.000 0.762 170 E HN 0.872 nan 8.360 nan 0.000 0.451 171 D N -0.368 120.020 120.400 -0.019 0.000 2.178 171 D HA -0.103 4.537 4.640 0.000 0.000 0.202 171 D C 2.331 178.617 176.300 -0.023 0.000 0.974 171 D CA 1.915 55.911 54.000 -0.006 0.000 0.841 171 D CB -0.820 39.973 40.800 -0.013 0.000 0.953 171 D HN 0.587 nan 8.370 nan 0.000 0.478 172 Q N 0.533 120.258 119.800 -0.125 0.000 2.291 172 Q HA -0.025 4.315 4.340 0.000 0.000 0.206 172 Q C 2.288 178.277 176.000 -0.019 0.000 0.976 172 Q CA 1.093 56.731 55.803 -0.274 0.000 0.875 172 Q CB -0.664 nan 28.738 nan 0.000 0.927 172 Q HN 0.298 nan 8.270 nan 0.000 0.450 173 V N -0.595 119.336 119.914 0.027 0.000 3.263 173 V HA 0.034 4.155 4.120 0.000 0.000 0.248 173 V C 2.261 178.418 176.094 0.105 0.000 1.145 173 V CA 0.584 62.936 62.300 0.087 0.000 1.107 173 V CB -0.020 31.834 31.823 0.051 0.000 0.797 173 V HN 0.614 nan 8.190 nan 0.000 0.467 174 I N 0.186 120.806 120.570 0.084 0.000 2.226 174 I HA -0.263 3.907 4.170 0.000 0.000 0.245 174 I C 2.324 178.516 176.117 0.125 0.000 1.100 174 I CA 1.739 63.095 61.300 0.093 0.000 1.374 174 I CB -0.262 37.781 38.000 0.072 0.000 1.057 174 I HN 0.257 nan 8.210 nan 0.000 0.413 175 L N 0.076 121.387 121.223 0.147 0.000 2.079 175 L HA -0.243 4.097 4.340 0.000 0.000 0.210 175 L C 2.518 179.501 176.870 0.189 0.000 1.081 175 L CA 1.382 56.327 54.840 0.175 0.000 0.752 175 L CB -0.541 41.662 42.059 0.240 0.000 0.896 175 L HN 0.292 nan 8.230 nan 0.000 0.433 176 L N -1.019 120.338 121.223 0.222 0.000 2.027 176 L HA -0.157 4.184 4.340 0.000 0.000 0.206 176 L C 2.903 179.949 176.870 0.293 0.000 1.074 176 L CA 0.945 55.925 54.840 0.234 0.000 0.745 176 L CB -0.560 41.626 42.059 0.211 0.000 0.898 176 L HN 0.201 nan 8.230 nan 0.000 0.433 177 R N 0.146 120.789 120.500 0.239 0.000 2.105 177 R HA -0.164 4.176 4.340 0.000 0.000 0.239 177 R C 2.213 178.713 176.300 0.333 0.000 1.135 177 R CA 1.610 57.883 56.100 0.288 0.000 0.967 177 R CB -0.635 29.768 30.300 0.173 0.000 0.861 177 R HN 0.407 nan 8.270 nan 0.000 0.442 178 A N -0.188 122.751 122.820 0.198 0.000 1.878 178 A HA 0.056 4.377 4.320 0.000 0.000 0.213 178 A C 2.086 179.673 177.584 0.006 0.000 1.192 178 A CA 1.428 53.523 52.037 0.098 0.000 0.619 178 A CB -0.332 18.714 19.000 0.077 0.000 0.837 178 A HN 0.411 nan 8.150 nan 0.000 0.446 179 G N -1.331 107.488 108.800 0.031 0.000 3.159 179 G HA2 0.101 4.061 3.960 0.000 0.000 0.232 179 G HA3 0.101 4.061 3.960 0.000 0.000 0.232 179 G C 1.207 176.041 174.900 -0.109 0.000 1.116 179 G CA 0.461 45.521 45.100 -0.067 0.000 0.767 179 G HN 0.727 nan 8.290 nan 0.000 0.547 180 W N 1.283 122.550 121.300 -0.055 0.000 2.342 180 W HA -0.176 4.484 4.660 -0.000 0.000 0.297 180 W C 1.317 177.741 176.519 -0.160 0.000 1.213 180 W CA 0.890 58.172 57.345 -0.105 0.000 1.251 180 W CB -0.613 28.802 29.460 -0.076 0.000 1.136 180 W HN 0.263 nan 8.180 nan 0.000 0.526 181 N N 0.880 118.860 118.700 -1.200 0.000 2.080 181 N HA -0.190 4.551 4.740 0.000 0.000 0.189 181 N C 1.863 177.048 175.510 -0.541 0.000 1.036 181 N CA 2.411 54.736 53.050 -1.208 0.000 0.846 181 N CB -0.504 37.206 38.487 -1.296 0.000 1.015 181 N HN 0.239 nan 8.380 nan 0.000 0.423 182 E N -0.045 119.899 120.200 -0.427 0.000 2.051 182 E HA -0.156 4.195 4.350 0.000 0.000 0.192 182 E C 2.043 178.454 176.600 -0.315 0.000 0.991 182 E CA 0.850 57.064 56.400 -0.311 0.000 0.799 182 E CB -0.160 29.395 29.700 -0.241 0.000 0.748 182 E HN 0.357 nan 8.360 nan 0.000 0.449 183 L N 0.707 121.753 121.223 -0.294 0.000 2.043 183 L HA -0.267 4.073 4.340 0.000 0.000 0.212 183 L C 2.469 179.116 176.870 -0.371 0.000 1.075 183 L CA 1.133 55.768 54.840 -0.341 0.000 0.752 183 L CB -0.365 41.514 42.059 -0.300 0.000 0.891 183 L HN 0.207 nan 8.230 nan 0.000 0.432 184 L N -0.892 120.155 121.223 -0.294 0.000 2.093 184 L HA -0.200 4.140 4.340 0.000 0.000 0.208 184 L C 2.425 179.065 176.870 -0.383 0.000 1.085 184 L CA 1.155 55.857 54.840 -0.230 0.000 0.755 184 L CB -0.321 41.629 42.059 -0.182 0.000 0.904 184 L HN 0.234 nan 8.230 nan 0.000 0.435 185 I N -0.032 120.218 120.570 -0.534 0.000 2.202 185 I HA -0.247 3.923 4.170 0.000 0.000 0.242 185 I C 2.818 178.374 176.117 -0.934 0.000 1.091 185 I CA 1.128 61.789 61.300 -1.066 0.000 1.368 185 I CB -0.499 37.184 38.000 -0.527 0.000 1.058 185 I HN 0.161 nan 8.210 nan 0.000 0.410 186 A N 0.352 122.850 122.820 -0.537 0.000 1.978 186 A HA -0.210 4.110 4.320 0.000 0.000 0.220 186 A C 2.466 179.841 177.584 -0.347 0.000 1.170 186 A CA 2.336 54.139 52.037 -0.389 0.000 0.636 186 A CB -0.693 18.117 19.000 -0.316 0.000 0.810 186 A HN 0.436 nan 8.150 nan 0.000 0.448 187 S N 0.047 115.521 115.700 -0.377 0.000 2.335 187 S HA -0.109 4.361 4.470 0.000 0.000 0.216 187 S C 1.651 176.186 174.600 -0.109 0.000 1.032 187 S CA 1.562 59.624 58.200 -0.230 0.000 1.000 187 S CB -0.783 62.288 63.200 -0.214 0.000 0.928 187 S HN 0.899 nan 8.310 nan 0.000 0.434 188 F N 1.742 121.657 119.950 -0.058 0.000 2.502 188 F HA 0.241 4.768 4.527 0.000 0.000 0.298 188 F C 2.208 177.979 175.800 -0.049 0.000 1.111 188 F CA 0.499 58.473 58.000 -0.043 0.000 1.445 188 F CB -0.995 37.990 39.000 -0.025 0.000 1.081 188 F HN 0.085 nan 8.300 nan 0.000 0.558 189 S N -0.172 115.392 115.700 -0.228 0.000 2.371 189 S HA -0.209 4.261 4.470 0.000 0.000 0.224 189 S C 2.024 176.602 174.600 -0.037 0.000 1.029 189 S CA 1.433 59.563 58.200 -0.117 0.000 0.978 189 S CB -0.612 62.437 63.200 -0.251 0.000 0.833 189 S HN 0.738 nan 8.310 nan 0.000 0.466 190 H N 0.978 119.973 119.070 -0.125 0.000 2.395 190 H HA 0.191 4.747 4.556 0.000 0.000 0.299 190 H C 2.249 177.554 175.328 -0.039 0.000 1.070 190 H CA 1.533 57.533 56.048 -0.080 0.000 1.356 190 H CB -0.088 29.616 29.762 -0.096 0.000 1.401 190 H HN 0.161 nan 8.280 nan 0.000 0.524 191 R N 0.229 120.734 120.500 0.009 0.000 2.200 191 R HA -0.089 4.251 4.340 0.000 0.000 0.234 191 R C 1.257 177.520 176.300 -0.062 0.000 1.127 191 R CA 0.970 57.059 56.100 -0.019 0.000 0.989 191 R CB 0.052 30.379 30.300 0.045 0.000 0.869 191 R HN 0.313 nan 8.270 nan 0.000 0.459 192 S N 0.002 115.674 115.700 -0.048 0.000 2.163 192 S HA 0.043 4.513 4.470 0.000 0.000 0.151 192 S C 1.604 176.155 174.600 -0.082 0.000 1.382 192 S CA 0.497 58.672 58.200 -0.042 0.000 2.383 192 S CB -0.081 63.112 63.200 -0.011 0.000 0.325 192 S HN 0.386 nan 8.310 nan 0.000 0.349 193 I N 0.430 120.958 120.570 -0.070 0.000 4.687 193 I HA -0.339 3.831 4.170 0.000 0.000 0.047 193 I C -0.113 175.983 176.117 -0.034 0.000 0.625 193 I CA 1.740 62.996 61.300 -0.075 0.000 0.733 193 I CB -1.218 36.686 38.000 -0.159 0.000 0.682 193 I HN 0.385 nan 8.210 nan 0.000 0.158 194 D N 3.173 123.550 120.400 -0.039 0.000 2.745 194 D HA 0.438 5.079 4.640 0.000 0.000 0.229 194 D C -0.153 176.173 176.300 0.044 0.000 1.088 194 D CA 0.678 54.679 54.000 0.001 0.000 1.054 194 D CB 0.323 41.121 40.800 -0.004 0.000 1.132 194 D HN 0.177 nan 8.370 nan 0.000 0.464 195 V N -0.910 119.037 119.914 0.056 0.000 3.174 195 V HA 0.449 4.569 4.120 0.000 0.000 0.280 195 V C 0.029 176.183 176.094 0.100 0.000 1.554 195 V CA -0.423 61.939 62.300 0.104 0.000 1.016 195 V CB 1.578 33.485 31.823 0.140 0.000 1.197 195 V HN 0.252 nan 8.190 nan 0.000 0.453 196 K N 1.669 122.145 120.400 0.126 0.000 3.206 196 K HA 0.351 4.671 4.320 0.000 0.000 0.284 196 K C 0.397 177.096 176.600 0.165 0.000 1.082 196 K CA 0.929 57.293 56.287 0.128 0.000 1.536 196 K CB -0.488 32.090 32.500 0.130 0.000 1.993 196 K HN 0.855 nan 8.250 nan 0.000 0.646 197 D N 1.131 121.653 120.400 0.204 0.000 2.608 197 D HA 0.291 4.931 4.640 0.000 0.000 0.224 197 D C -0.639 175.820 176.300 0.266 0.000 1.123 197 D CA 0.447 54.583 54.000 0.227 0.000 1.030 197 D CB -0.137 40.789 40.800 0.210 0.000 1.093 197 D HN 0.382 nan 8.370 nan 0.000 0.497 198 S N -0.088 115.805 115.700 0.322 0.000 2.587 198 S HA 0.492 4.962 4.470 0.000 0.000 0.269 198 S C -1.719 173.030 174.600 0.249 0.000 1.154 198 S CA -0.712 57.712 58.200 0.374 0.000 0.824 198 S CB 1.750 65.111 63.200 0.268 0.000 1.118 198 S HN 0.088 nan 8.310 nan 0.000 0.462 199 I N 3.470 124.158 120.570 0.196 0.000 2.406 199 I HA 0.705 4.876 4.170 0.000 0.000 0.290 199 I C -0.806 175.259 176.117 -0.086 0.000 0.999 199 I CA -0.701 60.610 61.300 0.017 0.000 1.124 199 I CB 0.616 38.578 38.000 -0.063 0.000 1.289 199 I HN 0.807 nan 8.210 nan 0.000 0.441 200 L N 6.695 127.841 121.223 -0.129 0.000 2.325 200 L HA 0.651 4.991 4.340 0.000 0.000 0.279 200 L C -0.431 176.345 176.870 -0.157 0.000 1.054 200 L CA -0.306 54.362 54.840 -0.286 0.000 0.804 200 L CB 1.619 43.490 42.059 -0.313 0.000 1.200 200 L HN 0.768 nan 8.230 nan 0.000 0.436 201 L N 2.639 123.751 121.223 -0.184 0.000 2.293 201 L HA 0.596 4.936 4.340 0.000 0.000 0.264 201 L C 0.882 177.712 176.870 -0.066 0.000 1.029 201 L CA 0.053 54.833 54.840 -0.101 0.000 0.897 201 L CB 1.754 43.727 42.059 -0.143 0.000 1.497 201 L HN 0.632 nan 8.230 nan 0.000 0.495 202 A N -0.880 121.924 122.820 -0.027 0.000 2.235 202 A HA 0.038 4.358 4.320 0.000 0.000 0.208 202 A C 1.401 178.970 177.584 -0.025 0.000 1.172 202 A CA 1.014 53.043 52.037 -0.014 0.000 0.786 202 A CB -0.860 18.146 19.000 0.010 0.000 0.804 202 A HN 0.671 nan 8.150 nan 0.000 0.479 203 S N -2.787 112.885 115.700 -0.047 0.000 2.540 203 S HA 0.407 4.877 4.470 0.000 0.000 0.218 203 S C 1.428 176.006 174.600 -0.037 0.000 0.977 203 S CA 0.889 59.064 58.200 -0.040 0.000 0.918 203 S CB -0.009 63.160 63.200 -0.052 0.000 0.806 203 S HN 1.683 nan 8.310 nan 0.000 0.496 204 G N 1.345 110.109 108.800 -0.061 0.000 2.184 204 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 204 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 204 G C -0.028 174.832 174.900 -0.067 0.000 0.975 204 G CA 0.363 45.428 45.100 -0.059 0.000 0.642 204 G HN 0.551 nan 8.290 nan 0.000 0.536 205 L N 1.188 122.363 121.223 -0.080 0.000 2.360 205 L HA 0.423 4.763 4.340 0.000 0.000 0.276 205 L C 0.447 177.232 176.870 -0.141 0.000 1.121 205 L CA -0.783 54.033 54.840 -0.040 0.000 0.845 205 L CB 0.564 42.589 42.059 -0.057 0.000 1.143 205 L HN 0.148 nan 8.230 nan 0.000 0.452 206 H N 2.118 121.104 119.070 -0.141 0.000 2.761 206 H HA 0.237 4.793 4.556 0.000 0.000 0.284 206 H C -0.392 174.712 175.328 -0.375 0.000 1.105 206 H CA -0.424 55.480 56.048 -0.240 0.000 1.352 206 H CB 0.772 30.363 29.762 -0.285 0.000 1.423 206 H HN 0.224 nan 8.280 nan 0.000 0.464 207 V N 5.345 125.159 119.914 -0.167 0.000 2.470 207 V HA 0.018 4.139 4.120 0.000 0.000 0.276 207 V C 0.595 176.635 176.094 -0.089 0.000 1.040 207 V CA -0.331 61.894 62.300 -0.125 0.000 1.008 207 V CB -0.016 31.763 31.823 -0.073 0.000 0.990 207 V HN 0.783 nan 8.190 nan 0.000 0.477 208 H N 4.439 123.494 119.070 -0.024 0.000 2.481 208 H HA 0.291 4.847 4.556 0.000 0.000 0.339 208 H C 1.099 176.046 175.328 -0.635 0.000 1.131 208 H CA -0.417 55.507 56.048 -0.208 0.000 1.301 208 H CB 1.404 31.111 29.762 -0.092 0.000 1.476 208 H HN 0.519 nan 8.280 nan 0.000 0.529 209 R N 1.443 121.468 120.500 -0.792 0.000 2.127 209 R HA -0.139 4.201 4.340 0.000 0.000 0.238 209 R C 0.756 176.732 176.300 -0.540 0.000 1.134 209 R CA 1.461 56.966 56.100 -0.992 0.000 0.975 209 R CB -0.020 30.006 30.300 -0.457 0.000 0.865 209 R HN 0.684 nan 8.270 nan 0.000 0.447 210 H N -1.771 117.221 119.070 -0.129 0.000 2.556 210 H HA 0.114 4.670 4.556 0.000 0.000 0.268 210 H C 1.764 177.058 175.328 -0.056 0.000 0.996 210 H CA 0.681 56.658 56.048 -0.118 0.000 1.157 210 H CB 0.377 30.057 29.762 -0.136 0.000 1.355 210 H HN 0.056 nan 8.280 nan 0.000 0.597 211 S N -0.293 115.396 115.700 -0.018 0.000 2.665 211 S HA 0.252 4.722 4.470 0.000 0.000 0.240 211 S C 2.213 176.796 174.600 -0.028 0.000 1.081 211 S CA 0.312 58.519 58.200 0.012 0.000 0.887 211 S CB -0.159 63.077 63.200 0.060 0.000 0.805 211 S HN 0.443 nan 8.310 nan 0.000 0.486 212 A N 0.884 123.623 122.820 -0.136 0.000 1.933 212 A HA -0.079 4.241 4.320 0.000 0.000 0.218 212 A C 1.690 179.263 177.584 -0.018 0.000 1.175 212 A CA 1.961 53.942 52.037 -0.095 0.000 0.628 212 A CB -1.018 17.813 19.000 -0.282 0.000 0.814 212 A HN 0.669 nan 8.150 nan 0.000 0.444 213 H N -1.466 117.540 119.070 -0.105 0.000 2.389 213 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 213 H C 2.087 177.412 175.328 -0.004 0.000 1.081 213 H CA 1.733 57.764 56.048 -0.028 0.000 1.345 213 H CB -0.110 29.630 29.762 -0.038 0.000 1.393 213 H HN 0.508 nan 8.280 nan 0.000 0.520 214 Q N 0.278 120.143 119.800 0.109 0.000 2.369 214 Q HA 0.119 4.459 4.340 0.000 0.000 0.206 214 Q C 1.559 177.581 176.000 0.037 0.000 0.963 214 Q CA 0.869 56.708 55.803 0.059 0.000 0.894 214 Q CB 0.050 28.812 28.738 0.040 0.000 0.965 214 Q HN 0.467 nan 8.270 nan 0.000 0.475 215 A N -1.417 121.424 122.820 0.036 0.000 2.345 215 A HA 0.500 4.821 4.320 0.000 0.000 0.225 215 A C 1.326 178.941 177.584 0.050 0.000 1.243 215 A CA 0.465 52.520 52.037 0.030 0.000 0.875 215 A CB -0.355 18.656 19.000 0.017 0.000 0.929 215 A HN 0.460 nan 8.150 nan 0.000 0.502 216 G N -1.163 107.668 108.800 0.053 0.000 2.143 216 G HA2 -0.196 3.764 3.960 0.000 0.000 0.249 216 G HA3 -0.196 3.764 3.960 0.000 0.000 0.249 216 G C 0.557 175.524 174.900 0.111 0.000 0.981 216 G CA 0.740 45.876 45.100 0.060 0.000 0.665 216 G HN 1.679 nan 8.290 nan 0.000 0.528 217 V N -2.756 117.236 119.914 0.131 0.000 2.841 217 V HA 0.738 4.858 4.120 0.000 0.000 0.363 217 V C 1.631 177.763 176.094 0.063 0.000 1.330 217 V CA 0.786 63.224 62.300 0.230 0.000 1.207 217 V CB -0.030 32.088 31.823 0.493 0.000 1.318 217 V HN 0.753 nan 8.190 nan 0.000 0.603 218 G N 1.940 110.604 108.800 -0.226 0.000 2.434 218 G HA2 -0.041 3.919 3.960 0.000 0.000 0.214 218 G HA3 -0.041 3.919 3.960 0.000 0.000 0.214 218 G C -0.171 174.432 174.900 -0.496 0.000 1.202 218 G CA 1.378 45.947 45.100 -0.886 0.000 0.788 218 G HN 0.600 nan 8.290 nan 0.000 0.539 219 P HA -0.094 nan 4.420 nan 0.000 0.216 219 P C 2.134 179.347 177.300 -0.145 0.000 1.150 219 P CA 1.453 64.483 63.100 -0.115 0.000 0.843 219 P CB -0.154 31.506 31.700 -0.066 0.000 0.787 220 I N -2.271 118.151 120.570 -0.246 0.000 2.233 220 I HA -0.144 4.026 4.170 0.000 0.000 0.243 220 I C 2.189 178.082 176.117 -0.373 0.000 1.093 220 I CA 0.705 61.750 61.300 -0.425 0.000 1.380 220 I CB -2.131 35.420 38.000 -0.748 0.000 1.067 220 I HN -0.060 nan 8.210 nan 0.000 0.413 221 F N 2.050 121.771 119.950 -0.382 0.000 2.063 221 F HA -0.327 4.201 4.527 0.000 0.000 0.298 221 F C 2.337 178.124 175.800 -0.022 0.000 1.109 221 F CA 2.439 60.396 58.000 -0.071 0.000 1.212 221 F CB -0.448 38.635 39.000 0.139 0.000 0.973 221 F HN 0.144 nan 8.300 nan 0.000 0.480 222 D N -0.214 120.367 120.400 0.301 0.000 2.182 222 D HA -0.197 4.443 4.640 0.000 0.000 0.201 222 D C 2.304 178.620 176.300 0.026 0.000 0.986 222 D CA 1.199 55.328 54.000 0.216 0.000 0.847 222 D CB -0.424 40.505 40.800 0.215 0.000 0.942 222 D HN 0.331 nan 8.370 nan 0.000 0.467 223 R N 0.386 120.853 120.500 -0.055 0.000 2.073 223 R HA -0.069 4.271 4.340 0.000 0.000 0.229 223 R C 2.245 178.466 176.300 -0.131 0.000 1.120 223 R CA 0.657 56.697 56.100 -0.100 0.000 0.967 223 R CB -0.137 30.077 30.300 -0.143 0.000 0.862 223 R HN -0.027 nan 8.270 nan 0.000 0.436 224 V N 1.225 121.027 119.914 -0.186 0.000 2.255 224 V HA -0.295 3.825 4.120 0.000 0.000 0.247 224 V C 2.400 178.401 176.094 -0.154 0.000 1.051 224 V CA 1.558 63.753 62.300 -0.175 0.000 1.018 224 V CB -0.534 31.200 31.823 -0.149 0.000 0.641 224 V HN 0.349 nan 8.190 nan 0.000 0.445 225 L N 0.666 121.776 121.223 -0.189 0.000 1.970 225 L HA -0.195 4.145 4.340 0.000 0.000 0.212 225 L C 2.881 179.714 176.870 -0.061 0.000 1.071 225 L CA 3.057 57.822 54.840 -0.125 0.000 0.751 225 L CB -1.674 40.334 42.059 -0.086 0.000 0.889 225 L HN 0.689 nan 8.230 nan 0.000 0.432 226 T N -3.451 111.079 114.554 -0.041 0.000 2.737 226 T HA -0.168 4.182 4.350 0.000 0.000 0.265 226 T C 1.633 176.307 174.700 -0.043 0.000 1.038 226 T CA 1.078 63.162 62.100 -0.026 0.000 1.144 226 T CB -0.330 68.532 68.868 -0.010 0.000 0.866 226 T HN 0.338 nan 8.240 nan 0.000 0.434 227 E N 0.477 120.639 120.200 -0.063 0.000 2.371 227 E HA 0.214 4.564 4.350 0.000 0.000 0.194 227 E C 1.837 178.390 176.600 -0.079 0.000 1.012 227 E CA 0.431 56.789 56.400 -0.070 0.000 0.860 227 E CB 0.068 29.719 29.700 -0.082 0.000 0.811 227 E HN 0.527 nan 8.360 nan 0.000 0.502 228 L N -1.191 119.980 121.223 -0.087 0.000 2.666 228 L HA 0.057 4.398 4.340 0.000 0.000 0.184 228 L C 2.144 178.972 176.870 -0.070 0.000 1.092 228 L CA 0.096 54.881 54.840 -0.092 0.000 0.857 228 L CB -0.288 41.694 42.059 -0.128 0.000 1.281 228 L HN -0.087 nan 8.230 nan 0.000 0.489 229 V N 0.052 119.923 119.914 -0.071 0.000 2.233 229 V HA -0.308 3.812 4.120 0.000 0.000 0.247 229 V C 2.733 178.803 176.094 -0.039 0.000 1.050 229 V CA 2.407 64.674 62.300 -0.055 0.000 1.010 229 V CB -0.621 31.168 31.823 -0.057 0.000 0.637 229 V HN 0.548 nan 8.190 nan 0.000 0.444 230 S N -0.637 115.043 115.700 -0.033 0.000 2.419 230 S HA -0.247 4.224 4.470 0.000 0.000 0.235 230 S C 1.945 176.531 174.600 -0.023 0.000 1.019 230 S CA 1.816 60.004 58.200 -0.020 0.000 0.982 230 S CB -0.254 62.938 63.200 -0.013 0.000 0.789 230 S HN 0.660 nan 8.310 nan 0.000 0.490 231 K N -0.162 120.219 120.400 -0.031 0.000 2.211 231 K HA 0.206 4.526 4.320 0.000 0.000 0.201 231 K C 2.151 178.735 176.600 -0.027 0.000 1.052 231 K CA 0.805 57.073 56.287 -0.032 0.000 0.973 231 K CB -0.185 32.289 32.500 -0.043 0.000 0.766 231 K HN 0.427 nan 8.250 nan 0.000 0.466 232 M N 0.446 120.035 119.600 -0.019 0.000 2.229 232 M HA -0.129 4.352 4.480 0.000 0.000 0.264 232 M C 2.314 178.616 176.300 0.004 0.000 1.063 232 M CA 1.429 56.736 55.300 0.011 0.000 1.114 232 M CB -0.103 32.528 32.600 0.052 0.000 1.387 232 M HN 0.065 nan 8.290 nan 0.000 0.420 233 R N 0.573 121.064 120.500 -0.015 0.000 2.055 233 R HA -0.131 4.209 4.340 0.000 0.000 0.228 233 R C 1.561 177.856 176.300 -0.009 0.000 1.143 233 R CA 1.867 57.958 56.100 -0.016 0.000 0.945 233 R CB -0.102 30.188 30.300 -0.017 0.000 0.841 233 R HN 0.172 nan 8.270 nan 0.000 0.429 234 D N 0.677 121.070 120.400 -0.012 0.000 2.116 234 D HA -0.225 4.415 4.640 0.000 0.000 0.193 234 D C 1.841 178.131 176.300 -0.015 0.000 0.998 234 D CA 2.143 56.136 54.000 -0.011 0.000 0.836 234 D CB -0.149 40.642 40.800 -0.014 0.000 0.951 234 D HN 0.494 nan 8.370 nan 0.000 0.449 235 M N -1.656 117.929 119.600 -0.026 0.000 2.556 235 M HA 0.217 4.698 4.480 0.000 0.000 0.245 235 M C 0.078 176.350 176.300 -0.047 0.000 1.128 235 M CA 0.274 55.546 55.300 -0.045 0.000 1.069 235 M CB 0.082 32.643 32.600 -0.065 0.000 1.469 235 M HN -0.192 nan 8.290 nan 0.000 0.494 236 M N 1.616 121.209 119.600 -0.013 0.000 2.399 236 M HA -0.156 4.324 4.480 0.000 0.000 0.191 236 M C -0.139 176.179 176.300 0.029 0.000 0.732 236 M CA 0.529 55.841 55.300 0.019 0.000 0.512 236 M CB -1.501 31.119 32.600 0.035 0.000 1.191 236 M HN 0.702 nan 8.290 nan 0.000 0.894 237 M N 1.823 121.451 119.600 0.046 0.000 2.252 237 M HA 0.115 4.595 4.480 0.000 0.000 0.321 237 M C 0.559 176.968 176.300 0.182 0.000 1.070 237 M CA 1.172 56.513 55.300 0.068 0.000 1.143 237 M CB 0.517 33.160 32.600 0.071 0.000 1.498 237 M HN 0.489 nan 8.290 nan 0.000 0.445 238 D N 1.979 122.465 120.400 0.144 0.000 2.525 238 D HA 0.343 4.983 4.640 0.000 0.000 0.249 238 D C -0.077 176.210 176.300 -0.021 0.000 1.072 238 D CA -0.652 53.449 54.000 0.168 0.000 1.067 238 D CB 0.852 41.808 40.800 0.259 0.000 1.282 238 D HN 0.430 nan 8.370 nan 0.000 0.587 239 K N -1.019 119.379 120.400 -0.004 0.000 2.097 239 K HA -0.060 4.260 4.320 0.000 0.000 0.205 239 K C 1.957 178.491 176.600 -0.110 0.000 1.050 239 K CA 1.810 58.035 56.287 -0.103 0.000 0.938 239 K CB -0.554 31.947 32.500 0.001 0.000 0.718 239 K HN 0.628 nan 8.250 nan 0.000 0.442 240 T N -0.351 114.137 114.554 -0.110 0.000 2.821 240 T HA -0.110 4.240 4.350 0.000 0.000 0.267 240 T C 1.592 176.140 174.700 -0.254 0.000 1.046 240 T CA 1.277 63.234 62.100 -0.238 0.000 1.139 240 T CB -0.105 68.474 68.868 -0.482 0.000 0.871 240 T HN 0.248 nan 8.240 nan 0.000 0.454 241 E N 0.291 120.389 120.200 -0.171 0.000 2.072 241 E HA -0.020 4.331 4.350 0.000 0.000 0.191 241 E C 2.147 178.700 176.600 -0.078 0.000 0.985 241 E CA 1.104 57.470 56.400 -0.058 0.000 0.801 241 E CB -0.268 29.468 29.700 0.060 0.000 0.750 241 E HN 0.358 nan 8.360 nan 0.000 0.452 242 L N 0.798 121.924 121.223 -0.160 0.000 1.989 242 L HA -0.092 4.248 4.340 0.000 0.000 0.211 242 L C 2.268 179.060 176.870 -0.129 0.000 1.071 242 L CA 2.259 56.964 54.840 -0.225 0.000 0.749 242 L CB -0.865 40.911 42.059 -0.472 0.000 0.890 242 L HN 0.128 nan 8.230 nan 0.000 0.431 243 G N -1.648 107.112 108.800 -0.067 0.000 2.432 243 G HA2 -0.261 3.700 3.960 0.000 0.000 0.219 243 G HA3 -0.261 3.700 3.960 0.000 0.000 0.219 243 G C 1.566 176.547 174.900 0.135 0.000 1.135 243 G CA 0.989 46.148 45.100 0.099 0.000 0.767 243 G HN 0.546 nan 8.290 nan 0.000 0.550 244 C N 0.082 119.411 119.300 0.048 0.000 2.446 244 C HA 0.141 4.601 4.460 0.000 0.000 0.277 244 C C 2.879 177.928 174.990 0.098 0.000 1.275 244 C CA 0.350 59.417 59.018 0.081 0.000 1.727 244 C CB -0.944 26.839 27.740 0.071 0.000 2.010 244 C HN 0.436 nan 8.230 nan 0.000 0.486 245 L N 0.309 121.557 121.223 0.042 0.000 2.046 245 L HA -0.132 4.208 4.340 0.000 0.000 0.208 245 L C 2.913 179.782 176.870 -0.001 0.000 1.077 245 L CA 1.361 56.206 54.840 0.009 0.000 0.747 245 L CB -0.694 41.333 42.059 -0.053 0.000 0.896 245 L HN 0.342 nan 8.230 nan 0.000 0.432 246 R N 0.125 120.617 120.500 -0.013 0.000 2.096 246 R HA -0.116 4.224 4.340 0.000 0.000 0.235 246 R C 2.338 178.747 176.300 0.181 0.000 1.127 246 R CA 1.404 57.479 56.100 -0.041 0.000 0.968 246 R CB -0.508 29.638 30.300 -0.257 0.000 0.861 246 R HN 0.353 nan 8.270 nan 0.000 0.440 247 A N 0.783 123.754 122.820 0.252 0.000 1.930 247 A HA -0.068 4.252 4.320 0.000 0.000 0.217 247 A C 2.411 180.051 177.584 0.093 0.000 1.175 247 A CA 1.025 53.134 52.037 0.119 0.000 0.627 247 A CB -0.394 18.664 19.000 0.097 0.000 0.815 247 A HN 0.085 nan 8.150 nan 0.000 0.443 248 V N -0.324 119.683 119.914 0.155 0.000 2.343 248 V HA -0.233 3.887 4.120 0.000 0.000 0.247 248 V C 2.564 178.730 176.094 0.120 0.000 1.051 248 V CA 2.056 64.469 62.300 0.188 0.000 1.036 248 V CB -0.672 31.248 31.823 0.162 0.000 0.654 248 V HN 0.378 nan 8.190 nan 0.000 0.451 249 V N -0.505 119.437 119.914 0.046 0.000 2.427 249 V HA -0.219 3.901 4.120 0.000 0.000 0.248 249 V C 2.318 178.414 176.094 0.004 0.000 1.051 249 V CA 1.862 64.164 62.300 0.003 0.000 1.048 249 V CB -0.500 31.287 31.823 -0.061 0.000 0.666 249 V HN 0.492 nan 8.190 nan 0.000 0.456 250 L N -0.402 120.801 121.223 -0.032 0.000 1.989 250 L HA -0.071 4.269 4.340 0.000 0.000 0.211 250 L C 1.188 177.997 176.870 -0.101 0.000 1.071 250 L CA 1.903 56.664 54.840 -0.132 0.000 0.749 250 L CB -0.517 41.324 42.059 -0.365 0.000 0.890 250 L HN 0.273 nan 8.230 nan 0.000 0.431 251 F N 0.966 120.986 119.950 0.117 0.000 2.659 251 F HA 0.228 4.756 4.527 0.000 0.000 0.360 251 F C 0.539 176.390 175.800 0.085 0.000 1.218 251 F CA -0.835 57.225 58.000 0.100 0.000 1.317 251 F CB -1.510 37.537 39.000 0.079 0.000 1.697 251 F HN 0.106 nan 8.300 nan 0.000 0.637 252 N N 3.887 122.714 118.700 0.211 0.000 2.401 252 N HA 0.163 4.903 4.740 0.000 0.000 0.255 252 N C -1.611 173.978 175.510 0.132 0.000 1.110 252 N CA -2.212 50.922 53.050 0.140 0.000 0.949 252 N CB 1.138 39.678 38.487 0.087 0.000 1.110 252 N HN 0.032 nan 8.380 nan 0.000 0.490 253 P HA 0.064 nan 4.420 nan 0.000 0.240 253 P C -0.212 177.131 177.300 0.071 0.000 1.190 253 P CA 0.566 63.724 63.100 0.096 0.000 0.781 253 P CB 0.547 32.303 31.700 0.093 0.000 0.931 254 D N -0.098 120.338 120.400 0.061 0.000 2.363 254 D HA -0.002 4.638 4.640 0.000 0.000 0.220 254 D C 0.859 177.186 176.300 0.044 0.000 0.994 254 D CA 0.069 54.096 54.000 0.044 0.000 0.890 254 D CB -0.339 40.480 40.800 0.031 0.000 0.906 254 D HN 0.003 nan 8.370 nan 0.000 0.530 255 V N 1.398 121.346 119.914 0.056 0.000 2.992 255 V HA -0.101 4.019 4.120 0.000 0.000 0.294 255 V C 1.988 178.111 176.094 0.048 0.000 1.254 255 V CA 1.167 63.501 62.300 0.057 0.000 1.359 255 V CB 0.493 32.360 31.823 0.074 0.000 0.914 255 V HN 0.293 nan 8.190 nan 0.000 0.519 256 K N 4.033 124.461 120.400 0.046 0.000 1.971 256 K HA -0.164 4.156 4.320 0.000 0.000 0.221 256 K C 0.830 177.452 176.600 0.037 0.000 1.050 256 K CA 2.391 58.702 56.287 0.039 0.000 0.967 256 K CB -0.531 31.994 32.500 0.040 0.000 0.733 256 K HN 0.815 nan 8.250 nan 0.000 0.445 257 N N 0.638 119.361 118.700 0.039 0.000 2.804 257 N HA 0.333 5.073 4.740 0.000 0.000 0.251 257 N C -2.926 172.606 175.510 0.037 0.000 1.250 257 N CA -1.426 51.644 53.050 0.034 0.000 0.820 257 N CB 1.724 40.228 38.487 0.029 0.000 1.156 257 N HN 0.328 nan 8.380 nan 0.000 0.512 258 P HA 0.282 nan 4.420 nan 0.000 0.276 258 P C -0.165 177.156 177.300 0.035 0.000 1.252 258 P CA -0.500 62.625 63.100 0.042 0.000 0.802 258 P CB 0.587 32.318 31.700 0.052 0.000 1.035 259 S N -0.323 115.397 115.700 0.033 0.000 3.940 259 S HA 0.486 4.956 4.470 0.000 0.000 0.210 259 S C 0.479 175.103 174.600 0.041 0.000 1.419 259 S CA 0.383 58.601 58.200 0.030 0.000 0.912 259 S CB -1.697 nan 63.200 nan 0.000 1.489 259 S HN 0.824 nan 8.310 nan 0.000 0.469 260 D N 0.238 120.662 120.400 0.040 0.000 4.280 260 D HA 0.040 4.680 4.640 0.000 0.000 0.225 260 D C 0.851 177.188 176.300 0.062 0.000 1.273 260 D CA 0.780 54.807 54.000 0.046 0.000 0.948 260 D CB -1.922 nan 40.800 nan 0.000 0.545 260 D HN 1.485 nan 8.370 nan 0.000 0.247 261 S N -0.230 115.503 115.700 0.055 0.000 2.447 261 S HA 0.187 4.657 4.470 0.000 0.000 0.233 261 S C 2.810 177.452 174.600 0.070 0.000 1.006 261 S CA 1.685 59.923 58.200 0.063 0.000 0.957 261 S CB -0.045 63.188 63.200 0.055 0.000 0.773 261 S HN 2.232 nan 8.310 nan 0.000 0.507 262 A N 2.317 125.173 122.820 0.060 0.000 1.927 262 A HA -0.266 4.055 4.320 0.000 0.000 0.220 262 A C 2.224 179.852 177.584 0.074 0.000 1.185 262 A CA 2.154 54.219 52.037 0.048 0.000 0.639 262 A CB -1.382 17.631 19.000 0.021 0.000 0.820 262 A HN 0.698 nan 8.150 nan 0.000 0.451 263 H N 0.049 119.104 119.070 -0.026 0.000 2.299 263 H HA -0.006 4.550 4.556 0.000 0.000 0.302 263 H C 1.931 177.204 175.328 -0.092 0.000 1.078 263 H CA 1.771 57.786 56.048 -0.056 0.000 1.323 263 H CB -0.471 29.268 29.762 -0.040 0.000 1.381 263 H HN 0.461 nan 8.280 nan 0.000 0.498 264 I N 0.459 121.070 120.570 0.068 0.000 2.264 264 I HA -0.261 3.909 4.170 0.000 0.000 0.248 264 I C 2.616 178.752 176.117 0.032 0.000 1.111 264 I CA 1.692 63.003 61.300 0.017 0.000 1.382 264 I CB -0.309 37.756 38.000 0.109 0.000 1.060 264 I HN 0.360 nan 8.210 nan 0.000 0.418 265 E N 0.971 121.207 120.200 0.059 0.000 2.047 265 E HA -0.230 4.120 4.350 0.000 0.000 0.191 265 E C 2.315 178.925 176.600 0.018 0.000 0.987 265 E CA 1.836 58.274 56.400 0.063 0.000 0.799 265 E CB 0.037 29.775 29.700 0.063 0.000 0.752 265 E HN 0.525 nan 8.360 nan 0.000 0.449 266 S N 0.499 116.195 115.700 -0.007 0.000 2.382 266 S HA -0.160 4.310 4.470 0.000 0.000 0.228 266 S C 2.106 176.617 174.600 -0.150 0.000 1.027 266 S CA 0.975 59.139 58.200 -0.061 0.000 0.991 266 S CB -0.606 62.562 63.200 -0.053 0.000 0.823 266 S HN 0.294 nan 8.310 nan 0.000 0.469 267 L N 1.159 122.248 121.223 -0.223 0.000 2.046 267 L HA -0.069 4.271 4.340 0.000 0.000 0.208 267 L C 3.180 179.838 176.870 -0.352 0.000 1.077 267 L CA 1.715 56.251 54.840 -0.507 0.000 0.747 267 L CB -0.553 40.788 42.059 -1.196 0.000 0.896 267 L HN 0.364 nan 8.230 nan 0.000 0.432 268 R N 0.592 121.012 120.500 -0.133 0.000 2.096 268 R HA -0.220 4.120 4.340 0.000 0.000 0.240 268 R C 2.098 178.326 176.300 -0.119 0.000 1.139 268 R CA 1.963 58.131 56.100 0.113 0.000 0.952 268 R CB -0.169 30.276 30.300 0.242 0.000 0.854 268 R HN 0.444 nan 8.270 nan 0.000 0.436 269 E N 0.150 120.189 120.200 -0.268 0.000 2.118 269 E HA -0.204 4.146 4.350 0.000 0.000 0.195 269 E C 2.006 178.187 176.600 -0.699 0.000 0.992 269 E CA 1.469 57.445 56.400 -0.706 0.000 0.804 269 E CB 0.033 29.566 29.700 -0.278 0.000 0.741 269 E HN 0.393 nan 8.360 nan 0.000 0.458 270 K N 0.327 120.498 120.400 -0.381 0.000 2.217 270 K HA -0.055 4.265 4.320 0.000 0.000 0.202 270 K C 2.087 178.556 176.600 -0.219 0.000 1.051 270 K CA 0.653 56.771 56.287 -0.283 0.000 0.952 270 K CB 0.184 32.531 32.500 -0.256 0.000 0.736 270 K HN -0.027 nan 8.250 nan 0.000 0.453 271 V N 0.938 120.751 119.914 -0.168 0.000 2.323 271 V HA -0.237 3.884 4.120 0.000 0.000 0.244 271 V C 2.103 178.241 176.094 0.073 0.000 1.041 271 V CA 1.555 63.855 62.300 0.001 0.000 1.025 271 V CB -0.554 31.359 31.823 0.150 0.000 0.656 271 V HN 0.357 nan 8.190 nan 0.000 0.451 272 Y N 0.389 120.776 120.300 0.145 0.000 2.561 272 Y HA 0.360 4.910 4.550 0.000 0.000 0.291 272 Y C 2.214 178.199 175.900 0.141 0.000 1.141 272 Y CA 0.724 58.978 58.100 0.257 0.000 1.303 272 Y CB -0.729 37.938 38.460 0.345 0.000 1.015 272 Y HN 0.066 nan 8.280 nan 0.000 0.547 273 A N 0.757 123.500 122.820 -0.128 0.000 1.930 273 A HA -0.142 4.178 4.320 0.000 0.000 0.217 273 A C 2.313 179.841 177.584 -0.093 0.000 1.175 273 A CA 1.872 53.834 52.037 -0.124 0.000 0.627 273 A CB -0.988 17.899 19.000 -0.188 0.000 0.815 273 A HN 0.498 nan 8.150 nan 0.000 0.443 274 S N -0.318 115.356 115.700 -0.042 0.000 2.395 274 S HA 0.005 4.475 4.470 0.000 0.000 0.225 274 S C 1.808 176.446 174.600 0.064 0.000 1.027 274 S CA 0.810 59.012 58.200 0.003 0.000 0.965 274 S CB -0.297 62.908 63.200 0.007 0.000 0.812 274 S HN 0.485 nan 8.310 nan 0.000 0.482 275 L N 1.925 123.219 121.223 0.119 0.000 2.131 275 L HA -0.074 4.267 4.340 0.000 0.000 0.210 275 L C 2.336 179.307 176.870 0.168 0.000 1.092 275 L CA 1.803 56.783 54.840 0.233 0.000 0.759 275 L CB -0.689 41.593 42.059 0.372 0.000 0.903 275 L HN 0.421 nan 8.230 nan 0.000 0.435 276 E N -0.240 119.768 120.200 -0.319 0.000 2.047 276 E HA -0.193 4.157 4.350 0.000 0.000 0.191 276 E C 2.172 178.630 176.600 -0.236 0.000 0.987 276 E CA 1.265 57.189 56.400 -0.793 0.000 0.799 276 E CB 0.005 28.863 29.700 -1.403 0.000 0.752 276 E HN 0.521 nan 8.360 nan 0.000 0.449 277 A N 0.543 123.281 122.820 -0.137 0.000 1.865 277 A HA -0.243 4.077 4.320 0.000 0.000 0.217 277 A C 2.124 179.727 177.584 0.031 0.000 1.191 277 A CA 1.764 53.775 52.037 -0.044 0.000 0.623 277 A CB -1.228 17.758 19.000 -0.023 0.000 0.826 277 A HN 0.627 nan 8.150 nan 0.000 0.444 278 Y N 0.141 120.434 120.300 -0.011 0.000 2.081 278 Y HA -0.337 4.213 4.550 0.000 0.000 0.280 278 Y C 2.591 178.539 175.900 0.080 0.000 1.163 278 Y CA 2.022 60.142 58.100 0.033 0.000 1.135 278 Y CB -0.783 37.717 38.460 0.068 0.000 0.970 278 Y HN 0.360 nan 8.280 nan 0.000 0.498 279 C N 0.932 120.345 119.300 0.188 0.000 2.419 279 C HA -0.105 4.355 4.460 0.000 0.000 0.281 279 C C 2.700 177.753 174.990 0.106 0.000 1.336 279 C CA 0.958 60.112 59.018 0.227 0.000 1.770 279 C CB -1.287 26.654 27.740 0.336 0.000 1.929 279 C HN 0.555 nan 8.230 nan 0.000 0.509 280 R N 1.385 121.895 120.500 0.016 0.000 2.061 280 R HA -0.114 4.226 4.340 0.000 0.000 0.230 280 R C 2.517 178.779 176.300 -0.064 0.000 1.140 280 R CA 2.036 58.130 56.100 -0.010 0.000 0.940 280 R CB -0.644 29.638 30.300 -0.030 0.000 0.839 280 R HN 0.671 nan 8.270 nan 0.000 0.429 281 S N 1.113 116.741 115.700 -0.120 0.000 2.355 281 S HA -0.163 4.307 4.470 0.000 0.000 0.222 281 S C 2.006 176.448 174.600 -0.263 0.000 1.031 281 S CA 1.284 59.390 58.200 -0.157 0.000 0.993 281 S CB -0.159 62.957 63.200 -0.141 0.000 0.859 281 S HN 0.086 nan 8.310 nan 0.000 0.453 282 K N 1.112 121.232 120.400 -0.466 0.000 2.097 282 K HA 0.027 4.347 4.320 0.000 0.000 0.205 282 K C -0.315 175.802 176.600 -0.805 0.000 1.050 282 K CA 0.957 56.778 56.287 -0.777 0.000 0.938 282 K CB -0.248 31.449 32.500 -1.338 0.000 0.718 282 K HN 0.619 nan 8.250 nan 0.000 0.442 283 Y N -0.029 120.175 120.300 -0.160 0.000 2.584 283 Y HA 0.301 4.851 4.550 0.000 0.000 0.358 283 Y C -2.075 173.798 175.900 -0.045 0.000 1.028 283 Y CA -2.148 55.908 58.100 -0.073 0.000 1.148 283 Y CB 1.477 39.915 38.460 -0.038 0.000 1.126 283 Y HN 0.094 nan 8.280 nan 0.000 0.658 284 P HA -0.047 nan 4.420 nan 0.000 0.231 284 P C 0.579 177.904 177.300 0.041 0.000 1.168 284 P CA 0.912 64.028 63.100 0.026 0.000 0.779 284 P CB 0.421 32.114 31.700 -0.012 0.000 0.844 285 D N -0.461 119.972 120.400 0.055 0.000 2.349 285 D HA 0.002 4.643 4.640 0.000 0.000 0.224 285 D C 0.836 177.168 176.300 0.053 0.000 1.029 285 D CA 0.396 54.425 54.000 0.048 0.000 0.879 285 D CB -0.250 40.577 40.800 0.046 0.000 0.906 285 D HN 0.536 nan 8.370 nan 0.000 0.528 286 Q N -0.621 119.222 119.800 0.071 0.000 2.891 286 Q HA 0.250 4.590 4.340 0.000 0.000 0.242 286 Q C -2.580 173.459 176.000 0.064 0.000 0.959 286 Q CA -1.569 54.267 55.803 0.056 0.000 0.707 286 Q CB 1.925 30.688 28.738 0.042 0.000 1.283 286 Q HN 0.117 nan 8.270 nan 0.000 0.480 287 P HA -0.091 nan 4.420 nan 0.000 0.217 287 P C 1.001 178.351 177.300 0.083 0.000 1.151 287 P CA 1.207 64.345 63.100 0.064 0.000 0.828 287 P CB 0.097 31.825 31.700 0.047 0.000 0.788 288 G N 0.001 108.838 108.800 0.062 0.000 3.327 288 G HA2 -0.047 3.913 3.960 0.000 0.000 0.240 288 G HA3 -0.047 3.913 3.960 0.000 0.000 0.240 288 G C 1.557 176.487 174.900 0.050 0.000 1.222 288 G CA -0.297 44.839 45.100 0.060 0.000 0.871 288 G HN 0.208 nan 8.290 nan 0.000 0.525 289 R N -0.458 120.084 120.500 0.071 0.000 2.073 289 R HA -0.052 4.288 4.340 0.000 0.000 0.229 289 R C 1.959 178.312 176.300 0.088 0.000 1.120 289 R CA 0.851 56.976 56.100 0.041 0.000 0.967 289 R CB -0.306 30.004 30.300 0.017 0.000 0.862 289 R HN 0.352 nan 8.270 nan 0.000 0.436 290 F N 1.333 121.294 119.950 0.019 0.000 2.202 290 F HA -0.102 4.425 4.527 0.000 0.000 0.301 290 F C 1.932 177.734 175.800 0.002 0.000 1.082 290 F CA 1.165 59.184 58.000 0.033 0.000 1.313 290 F CB -0.399 38.637 39.000 0.061 0.000 1.024 290 F HN 0.096 nan 8.300 nan 0.000 0.495 291 A N -0.043 122.704 122.820 -0.123 0.000 1.877 291 A HA -0.107 4.213 4.320 0.000 0.000 0.216 291 A C 1.562 179.007 177.584 -0.232 0.000 1.186 291 A CA 1.192 53.095 52.037 -0.223 0.000 0.620 291 A CB -0.583 18.372 19.000 -0.076 0.000 0.822 291 A HN 0.313 nan 8.150 nan 0.000 0.443 292 K N -1.873 118.440 120.400 -0.145 0.000 2.273 292 K HA 0.474 4.794 4.320 0.000 0.000 0.240 292 K C 0.724 177.233 176.600 -0.152 0.000 1.056 292 K CA 0.427 56.634 56.287 -0.133 0.000 0.910 292 K CB 0.172 32.620 32.500 -0.087 0.000 1.196 292 K HN 0.364 nan 8.250 nan 0.000 0.509 293 L N -1.974 119.176 121.223 -0.121 0.000 3.246 293 L HA -0.434 3.906 4.340 0.000 0.000 0.368 293 L C 1.677 178.455 176.870 -0.154 0.000 3.893 293 L CA 1.655 56.427 54.840 -0.113 0.000 1.714 293 L CB -1.459 40.558 42.059 -0.070 0.000 3.108 293 L HN 0.556 nan 8.230 nan 0.000 0.819 294 L N -0.400 120.675 121.223 -0.246 0.000 2.027 294 L HA -0.147 4.193 4.340 0.000 0.000 0.206 294 L C 2.140 178.889 176.870 -0.202 0.000 1.074 294 L CA 1.676 56.355 54.840 -0.269 0.000 0.745 294 L CB -0.283 41.507 42.059 -0.447 0.000 0.898 294 L HN 0.340 nan 8.230 nan 0.000 0.433 295 L N -0.145 120.963 121.223 -0.190 0.000 2.711 295 L HA -0.080 4.260 4.340 0.000 0.000 0.242 295 L C 1.979 178.779 176.870 -0.117 0.000 1.153 295 L CA 0.074 54.830 54.840 -0.141 0.000 0.898 295 L CB -0.276 41.708 42.059 -0.126 0.000 1.044 295 L HN 0.162 nan 8.230 nan 0.000 0.437 296 R N -0.488 119.940 120.500 -0.120 0.000 2.312 296 R HA 0.134 4.474 4.340 0.000 0.000 0.205 296 R C 1.758 177.991 176.300 -0.113 0.000 0.904 296 R CA 0.382 56.417 56.100 -0.108 0.000 1.052 296 R CB 0.045 30.283 30.300 -0.103 0.000 1.014 296 R HN 0.267 nan 8.270 nan 0.000 0.503 297 L N 0.072 121.226 121.223 -0.116 0.000 2.131 297 L HA 0.077 4.417 4.340 0.000 0.000 0.206 297 L C -0.812 175.997 176.870 -0.103 0.000 1.087 297 L CA 0.716 55.490 54.840 -0.110 0.000 0.767 297 L CB -1.047 40.949 42.059 -0.104 0.000 0.917 297 L HN 0.074 nan 8.230 nan 0.000 0.441 298 P HA -0.209 nan 4.420 nan 0.000 0.215 298 P C 1.561 178.806 177.300 -0.090 0.000 1.157 298 P CA 1.934 64.982 63.100 -0.086 0.000 0.874 298 P CB -0.001 31.651 31.700 -0.079 0.000 0.790 299 A N -0.711 122.052 122.820 -0.094 0.000 1.940 299 A HA -0.187 4.133 4.320 0.000 0.000 0.219 299 A C 2.134 179.648 177.584 -0.118 0.000 1.176 299 A CA 1.515 53.492 52.037 -0.100 0.000 0.631 299 A CB -1.683 17.259 19.000 -0.097 0.000 0.814 299 A HN 0.168 nan 8.150 nan 0.000 0.446 300 L N -0.232 120.915 121.223 -0.127 0.000 2.131 300 L HA -0.090 4.250 4.340 0.000 0.000 0.210 300 L C 2.326 179.110 176.870 -0.145 0.000 1.092 300 L CA 2.335 57.085 54.840 -0.150 0.000 0.759 300 L CB -0.636 41.329 42.059 -0.157 0.000 0.903 300 L HN 0.508 nan 8.230 nan 0.000 0.435 301 R N -1.330 119.098 120.500 -0.121 0.000 2.055 301 R HA -0.115 4.225 4.340 0.000 0.000 0.228 301 R C 2.500 178.736 176.300 -0.106 0.000 1.143 301 R CA 1.487 57.520 56.100 -0.111 0.000 0.945 301 R CB -0.750 29.497 30.300 -0.089 0.000 0.841 301 R HN 0.364 nan 8.270 nan 0.000 0.429 302 S N 0.074 115.716 115.700 -0.097 0.000 2.380 302 S HA -0.174 4.296 4.470 0.000 0.000 0.229 302 S C 1.884 176.416 174.600 -0.113 0.000 1.043 302 S CA 1.752 59.897 58.200 -0.092 0.000 1.038 302 S CB -0.308 62.841 63.200 -0.086 0.000 0.872 302 S HN 0.404 nan 8.310 nan 0.000 0.456 303 I N 0.723 121.213 120.570 -0.133 0.000 2.286 303 I HA -0.059 4.112 4.170 0.000 0.000 0.245 303 I C 2.671 178.699 176.117 -0.149 0.000 1.104 303 I CA 0.960 62.164 61.300 -0.161 0.000 1.397 303 I CB -0.913 36.983 38.000 -0.173 0.000 1.072 303 I HN 0.433 nan 8.210 nan 0.000 0.417 304 G N 1.345 110.057 108.800 -0.147 0.000 2.459 304 G HA2 -0.251 3.710 3.960 0.000 0.000 0.217 304 G HA3 -0.251 3.710 3.960 0.000 0.000 0.217 304 G C 1.544 176.369 174.900 -0.125 0.000 1.183 304 G CA 0.529 45.534 45.100 -0.158 0.000 0.776 304 G HN 0.129 nan 8.290 nan 0.000 0.552 305 L N 0.561 121.723 121.223 -0.102 0.000 2.013 305 L HA -0.041 4.300 4.340 0.000 0.000 0.212 305 L C 2.669 179.518 176.870 -0.036 0.000 1.073 305 L CA 1.832 56.635 54.840 -0.063 0.000 0.753 305 L CB -0.847 41.180 42.059 -0.053 0.000 0.890 305 L HN 0.156 nan 8.230 nan 0.000 0.432 306 K N -1.568 118.789 120.400 -0.072 0.000 2.217 306 K HA -0.069 4.251 4.320 0.000 0.000 0.202 306 K C 2.200 178.758 176.600 -0.070 0.000 1.051 306 K CA 0.915 57.145 56.287 -0.094 0.000 0.952 306 K CB -0.334 32.041 32.500 -0.208 0.000 0.736 306 K HN 0.322 nan 8.250 nan 0.000 0.453 307 C N -0.204 119.072 119.300 -0.039 0.000 2.475 307 C HA 0.095 4.556 4.460 0.000 0.000 0.279 307 C C 2.360 177.478 174.990 0.213 0.000 1.322 307 C CA 0.104 59.187 59.018 0.109 0.000 1.734 307 C CB -0.728 27.105 27.740 0.155 0.000 2.005 307 C HN 0.463 nan 8.230 nan 0.000 0.495 308 L N 0.749 122.040 121.223 0.113 0.000 1.994 308 L HA -0.204 4.136 4.340 0.000 0.000 0.208 308 L C 2.764 179.736 176.870 0.169 0.000 1.071 308 L CA 1.959 56.883 54.840 0.141 0.000 0.745 308 L CB -0.779 41.313 42.059 0.056 0.000 0.892 308 L HN 0.481 nan 8.230 nan 0.000 0.431 309 E N -0.413 119.879 120.200 0.153 0.000 2.049 309 E HA -0.301 4.049 4.350 0.000 0.000 0.198 309 E C 1.861 178.582 176.600 0.202 0.000 1.007 309 E CA 1.885 58.387 56.400 0.169 0.000 0.809 309 E CB -0.033 29.789 29.700 0.203 0.000 0.749 309 E HN 0.536 nan 8.360 nan 0.000 0.450 310 H N -0.489 118.637 119.070 0.093 0.000 2.551 310 H HA 0.215 4.771 4.556 0.000 0.000 0.266 310 H C 0.311 175.749 175.328 0.183 0.000 0.977 310 H CA 0.611 56.733 56.048 0.125 0.000 1.163 310 H CB 0.080 29.922 29.762 0.133 0.000 1.381 310 H HN 0.145 nan 8.280 nan 0.000 0.581 311 L N -0.090 121.321 121.223 0.313 0.000 3.660 311 L HA -0.286 4.054 4.340 0.000 0.000 0.440 311 L C 1.007 178.137 176.870 0.433 0.000 1.262 311 L CA -0.206 54.837 54.840 0.339 0.000 0.837 311 L CB -1.541 40.620 42.059 0.170 0.000 1.689 311 L HN 0.262 nan 8.230 nan 0.000 0.890 312 F N 0.880 121.006 119.950 0.292 0.000 2.095 312 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 312 F C 2.013 177.957 175.800 0.240 0.000 1.104 312 F CA 2.346 60.487 58.000 0.235 0.000 1.232 312 F CB -0.263 38.854 39.000 0.195 0.000 0.987 312 F HN 0.303 nan 8.300 nan 0.000 0.475 313 F N 0.011 120.090 119.950 0.215 0.000 2.091 313 F HA -0.268 4.259 4.527 0.000 0.000 0.299 313 F C 1.941 177.684 175.800 -0.095 0.000 1.103 313 F CA 1.772 59.787 58.000 0.024 0.000 1.228 313 F CB -1.140 37.983 39.000 0.206 0.000 0.984 313 F HN -0.026 nan 8.300 nan 0.000 0.477 314 F N 0.614 120.462 119.950 -0.169 0.000 2.325 314 F HA -0.032 4.496 4.527 0.000 0.000 0.299 314 F C 2.223 177.864 175.800 -0.264 0.000 1.090 314 F CA 1.226 59.052 58.000 -0.290 0.000 1.392 314 F CB -0.605 38.359 39.000 -0.060 0.000 1.053 314 F HN -0.092 nan 8.300 nan 0.000 0.521 315 K N 0.060 120.435 120.400 -0.042 0.000 2.365 315 K HA -0.010 4.310 4.320 0.000 0.000 0.197 315 K C 1.363 177.820 176.600 -0.238 0.000 1.042 315 K CA 0.788 57.016 56.287 -0.098 0.000 0.987 315 K CB -0.080 32.410 32.500 -0.017 0.000 0.779 315 K HN 0.255 nan 8.250 nan 0.000 0.484 316 L N -1.538 119.438 121.223 -0.411 0.000 2.616 316 L HA 0.208 4.548 4.340 0.000 0.000 0.229 316 L C 1.490 178.132 176.870 -0.379 0.000 1.110 316 L CA 0.624 55.206 54.840 -0.430 0.000 0.884 316 L CB -0.415 41.270 42.059 -0.625 0.000 1.115 316 L HN 0.022 nan 8.230 nan 0.000 0.481 317 I N -3.420 116.893 120.570 -0.429 0.000 3.941 317 I HA 0.450 4.620 4.170 0.000 0.000 0.321 317 I C 1.673 177.645 176.117 -0.242 0.000 1.284 317 I CA 0.651 61.727 61.300 -0.373 0.000 1.226 317 I CB -0.209 37.463 38.000 -0.547 0.000 1.045 317 I HN 0.106 nan 8.210 nan 0.000 0.420 318 G N 0.695 109.376 108.800 -0.198 0.000 3.126 318 G HA2 -0.055 3.905 3.960 0.000 0.000 0.224 318 G HA3 -0.055 3.905 3.960 0.000 0.000 0.224 318 G C 0.888 175.734 174.900 -0.091 0.000 1.142 318 G CA 0.386 45.417 45.100 -0.114 0.000 0.759 318 G HN 0.344 nan 8.290 nan 0.000 0.550 319 D N 1.353 121.687 120.400 -0.109 0.000 2.084 319 D HA -0.137 4.504 4.640 0.000 0.000 0.194 319 D C 2.736 179.003 176.300 -0.055 0.000 0.990 319 D CA 2.073 56.027 54.000 -0.077 0.000 0.826 319 D CB 0.078 40.825 40.800 -0.088 0.000 0.971 319 D HN 0.260 nan 8.370 nan 0.000 0.453 320 T N -1.615 112.902 114.554 -0.062 0.000 2.737 320 T HA -0.004 4.346 4.350 0.000 0.000 0.265 320 T C -1.457 173.221 174.700 -0.036 0.000 1.038 320 T CA 0.212 62.289 62.100 -0.039 0.000 1.144 320 T CB -1.737 67.109 68.868 -0.038 0.000 0.866 320 T HN 0.099 nan 8.240 nan 0.000 0.434 321 P HA 0.209 nan 4.420 nan 0.000 0.248 321 P C -0.600 176.678 177.300 -0.036 0.000 1.550 321 P CA 0.308 63.385 63.100 -0.039 0.000 1.252 321 P CB -1.254 30.416 31.700 -0.048 0.000 1.869 322 I N -0.599 119.952 120.570 -0.031 0.000 2.466 322 I HA 0.386 4.556 4.170 0.000 0.000 0.279 322 I C -0.193 175.902 176.117 -0.037 0.000 1.033 322 I CA -1.482 59.795 61.300 -0.037 0.000 1.123 322 I CB 1.504 39.480 38.000 -0.041 0.000 1.237 322 I HN -0.053 nan 8.210 nan 0.000 0.460 323 D N 4.479 124.857 120.400 -0.037 0.000 2.399 323 D HA 0.142 4.782 4.640 0.000 0.000 0.241 323 D C -0.506 175.757 176.300 -0.060 0.000 1.133 323 D CA -0.282 53.701 54.000 -0.028 0.000 0.890 323 D CB 1.150 41.941 40.800 -0.016 0.000 1.201 323 D HN 0.313 nan 8.370 nan 0.000 0.432 324 K N 1.732 122.121 120.400 -0.017 0.000 2.334 324 K HA 0.394 4.714 4.320 0.000 0.000 0.265 324 K C -0.650 176.027 176.600 0.128 0.000 1.039 324 K CA -0.559 55.702 56.287 -0.043 0.000 0.920 324 K CB -0.155 32.415 32.500 0.117 0.000 1.160 324 K HN 0.419 nan 8.250 nan 0.000 0.451 325 F N 0.000 119.949 119.950 -0.002 0.000 2.286 325 F HA 0.000 4.527 4.527 0.000 0.000 0.279 325 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 325 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 325 F HN 0.000 nan 8.300 nan 0.000 0.574