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 3eob_1_I DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKI 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 128 G C 0.000 174.855 174.900 -0.075 0.000 0.946 128 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 129 N N 0.125 118.761 118.700 -0.106 0.000 2.518 129 N HA 0.513 5.253 4.740 -0.001 0.000 0.283 129 N C -0.551 174.801 175.510 -0.262 0.000 1.119 129 N CA -0.264 52.685 53.050 -0.169 0.000 0.983 129 N CB 2.875 41.281 38.487 -0.136 0.000 1.139 129 N HN 0.781 nan 8.380 nan 0.000 0.465 130 V N -1.266 118.383 119.914 -0.440 0.000 2.638 130 V HA 0.417 4.536 4.120 -0.001 0.000 0.306 130 V C -1.397 174.390 176.094 -0.513 0.000 1.052 130 V CA -0.981 61.025 62.300 -0.490 0.000 0.885 130 V CB 1.772 33.218 31.823 -0.629 0.000 0.999 130 V HN 0.583 nan 8.190 nan 0.000 0.424 131 D N 4.780 124.989 120.400 -0.318 0.000 2.280 131 D HA 0.536 5.175 4.640 -0.001 0.000 0.243 131 D C -0.498 175.809 176.300 0.011 0.000 1.129 131 D CA 0.336 54.180 54.000 -0.261 0.000 0.848 131 D CB 2.024 42.627 40.800 -0.328 0.000 1.107 131 D HN 0.763 nan 8.370 nan 0.000 0.471 132 L N 2.461 123.702 121.223 0.030 0.000 2.346 132 L HA 0.526 4.865 4.340 -0.001 0.000 0.276 132 L C -1.130 175.796 176.870 0.094 0.000 1.006 132 L CA -0.744 54.154 54.840 0.097 0.000 0.817 132 L CB 1.705 43.807 42.059 0.073 0.000 1.272 132 L HN 0.045 nan 8.230 nan 0.000 0.421 133 V N 4.017 123.920 119.914 -0.017 0.000 2.628 133 V HA 0.438 4.558 4.120 -0.001 0.000 0.306 133 V C -0.900 175.082 176.094 -0.187 0.000 1.045 133 V CA -0.446 61.753 62.300 -0.169 0.000 0.905 133 V CB 1.935 33.639 31.823 -0.198 0.000 0.997 133 V HN 0.449 nan 8.190 nan 0.000 0.436 134 F N 4.707 124.696 119.950 0.065 0.000 2.332 134 F HA 0.515 5.041 4.527 -0.001 0.000 0.368 134 F C -0.143 175.826 175.800 0.282 0.000 1.110 134 F CA -0.610 57.484 58.000 0.157 0.000 1.087 134 F CB 1.449 40.482 39.000 0.055 0.000 1.235 134 F HN 0.238 nan 8.300 nan 0.000 0.470 135 L N 7.449 128.957 121.223 0.474 0.000 2.314 135 L HA 0.474 4.813 4.340 -0.001 0.000 0.275 135 L C -0.814 176.452 176.870 0.660 0.000 1.068 135 L CA -0.647 54.474 54.840 0.467 0.000 0.894 135 L CB -0.764 41.426 42.059 0.218 0.000 1.275 135 L HN 0.284 nan 8.230 nan 0.000 0.432 136 F N 0.812 121.008 119.950 0.410 0.000 2.399 136 F HA 0.610 5.136 4.527 -0.001 0.000 0.328 136 F C 0.076 175.908 175.800 0.054 0.000 1.084 136 F CA -1.905 56.279 58.000 0.307 0.000 1.053 136 F CB 0.259 39.360 39.000 0.168 0.000 1.209 136 F HN 0.441 nan 8.300 nan 0.000 0.502 137 D N 0.822 121.169 120.400 -0.089 0.000 2.317 137 D HA 0.403 5.043 4.640 -0.001 0.000 0.252 137 D C 0.515 176.682 176.300 -0.222 0.000 1.174 137 D CA -0.258 53.401 54.000 -0.568 0.000 0.866 137 D CB 1.229 41.939 40.800 -0.149 0.000 1.127 137 D HN 0.898 nan 8.370 nan 0.000 0.467 138 G N 2.498 111.072 108.800 -0.377 0.000 4.044 138 G HA2 0.193 4.152 3.960 -0.001 0.000 0.297 138 G HA3 0.193 4.152 3.960 -0.001 0.000 0.297 138 G C 0.382 175.222 174.900 -0.100 0.000 1.101 138 G CA -0.163 44.819 45.100 -0.198 0.000 0.884 138 G HN 0.530 nan 8.290 nan 0.000 0.538 139 S N 0.028 115.663 115.700 -0.109 0.000 2.611 139 S HA 0.127 4.597 4.470 -0.001 0.000 0.252 139 S C 1.774 176.354 174.600 -0.033 0.000 1.369 139 S CA 0.360 58.518 58.200 -0.071 0.000 0.975 139 S CB 0.542 63.727 63.200 -0.026 0.000 0.937 139 S HN 0.371 nan 8.310 nan 0.000 0.584 140 M N 0.068 119.621 119.600 -0.079 0.000 2.506 140 M HA 0.088 4.567 4.480 -0.001 0.000 0.260 140 M C 1.450 177.732 176.300 -0.030 0.000 1.104 140 M CA 0.917 56.148 55.300 -0.114 0.000 1.112 140 M CB -0.611 31.922 32.600 -0.110 0.000 1.401 140 M HN 0.625 nan 8.290 nan 0.000 0.473 141 S N 0.086 115.805 115.700 0.032 0.000 2.701 141 S HA 0.265 4.734 4.470 -0.001 0.000 0.220 141 S C 0.387 175.031 174.600 0.074 0.000 0.954 141 S CA -0.332 57.910 58.200 0.070 0.000 0.936 141 S CB -0.301 62.984 63.200 0.141 0.000 0.777 141 S HN 0.324 nan 8.310 nan 0.000 0.518 142 L N 1.939 123.207 121.223 0.075 0.000 2.309 142 L HA 0.600 4.939 4.340 -0.001 0.000 0.282 142 L C 0.045 176.946 176.870 0.052 0.000 1.036 142 L CA -0.205 54.662 54.840 0.044 0.000 0.806 142 L CB 1.442 43.505 42.059 0.008 0.000 1.220 142 L HN 0.238 nan 8.230 nan 0.000 0.429 143 Q N 5.054 124.817 119.800 -0.061 0.000 2.227 143 Q HA 0.375 4.714 4.340 -0.001 0.000 0.245 143 Q C -1.548 174.442 176.000 -0.018 0.000 0.926 143 Q CA -1.355 54.425 55.803 -0.039 0.000 0.895 143 Q CB 1.259 29.944 28.738 -0.087 0.000 1.230 143 Q HN 0.299 nan 8.270 nan 0.000 0.450 144 P HA -0.183 nan 4.420 nan 0.000 0.223 144 P C -0.187 177.130 177.300 0.029 0.000 1.144 144 P CA 1.382 64.524 63.100 0.071 0.000 0.783 144 P CB 0.464 32.204 31.700 0.067 0.000 0.771 145 D N -0.227 120.150 120.400 -0.038 0.000 2.240 145 D HA -0.073 4.567 4.640 -0.001 0.000 0.206 145 D C 1.930 178.144 176.300 -0.145 0.000 0.963 145 D CA 0.554 54.513 54.000 -0.069 0.000 0.863 145 D CB 0.007 40.768 40.800 -0.066 0.000 0.973 145 D HN 0.096 nan 8.370 nan 0.000 0.501 146 E N -0.706 119.329 120.200 -0.274 0.000 2.107 146 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 146 E C 1.461 177.863 176.600 -0.329 0.000 0.982 146 E CA 0.328 56.351 56.400 -0.629 0.000 0.809 146 E CB -0.096 28.918 29.700 -1.144 0.000 0.756 146 E HN 0.297 nan 8.360 nan 0.000 0.459 147 F N 2.218 121.964 119.950 -0.340 0.000 2.134 147 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 147 F C 2.464 178.166 175.800 -0.162 0.000 1.097 147 F CA 1.615 59.457 58.000 -0.264 0.000 1.264 147 F CB -0.308 38.431 39.000 -0.435 0.000 1.001 147 F HN -0.082 nan 8.300 nan 0.000 0.479 148 Q N 0.992 120.747 119.800 -0.075 0.000 2.061 148 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 148 Q C 2.102 178.011 176.000 -0.152 0.000 0.984 148 Q CA 2.180 57.891 55.803 -0.153 0.000 0.846 148 Q CB -0.360 28.331 28.738 -0.079 0.000 0.902 148 Q HN 0.408 nan 8.270 nan 0.000 0.421 149 K N -0.342 120.004 120.400 -0.090 0.000 2.147 149 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 149 K C 2.010 178.608 176.600 -0.004 0.000 1.049 149 K CA 1.306 57.578 56.287 -0.026 0.000 0.936 149 K CB -0.153 32.378 32.500 0.051 0.000 0.722 149 K HN 0.327 nan 8.250 nan 0.000 0.446 150 I N 0.769 121.324 120.570 -0.025 0.000 2.439 150 I HA -0.235 3.935 4.170 -0.001 0.000 0.251 150 I C 2.014 178.009 176.117 -0.203 0.000 1.139 150 I CA 1.020 62.316 61.300 -0.005 0.000 1.438 150 I CB -0.093 37.950 38.000 0.073 0.000 1.085 150 I HN 0.130 nan 8.210 nan 0.000 0.427 151 L N 0.161 121.156 121.223 -0.379 0.000 2.179 151 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 151 L C 1.912 178.550 176.870 -0.388 0.000 1.096 151 L CA 0.950 55.485 54.840 -0.510 0.000 0.779 151 L CB -0.410 41.323 42.059 -0.543 0.000 0.922 151 L HN 0.227 nan 8.230 nan 0.000 0.443 152 D N -0.504 119.738 120.400 -0.263 0.000 2.234 152 D HA -0.169 4.470 4.640 -0.001 0.000 0.205 152 D C 1.864 178.006 176.300 -0.263 0.000 0.962 152 D CA 0.857 54.711 54.000 -0.243 0.000 0.855 152 D CB -0.039 40.661 40.800 -0.167 0.000 0.951 152 D HN 0.221 nan 8.370 nan 0.000 0.500 153 F N 1.491 121.250 119.950 -0.319 0.000 2.146 153 F HA -0.066 4.461 4.527 -0.001 0.000 0.298 153 F C 2.192 177.746 175.800 -0.410 0.000 1.096 153 F CA 1.151 58.963 58.000 -0.314 0.000 1.275 153 F CB -0.310 38.584 39.000 -0.177 0.000 1.008 153 F HN -0.211 nan 8.300 nan 0.000 0.480 154 M N 0.015 119.187 119.600 -0.715 0.000 2.296 154 M HA -0.169 4.310 4.480 -0.001 0.000 0.265 154 M C 1.940 177.700 176.300 -0.899 0.000 1.064 154 M CA 1.477 56.086 55.300 -1.152 0.000 1.109 154 M CB -0.321 31.503 32.600 -1.294 0.000 1.396 154 M HN 0.095 nan 8.290 nan 0.000 0.430 155 K N -0.085 119.937 120.400 -0.631 0.000 2.167 155 K HA -0.083 4.237 4.320 -0.001 0.000 0.203 155 K C 1.258 177.579 176.600 -0.465 0.000 1.052 155 K CA 0.822 56.826 56.287 -0.471 0.000 0.956 155 K CB 0.043 32.327 32.500 -0.361 0.000 0.735 155 K HN 0.204 nan 8.250 nan 0.000 0.451 156 D N 0.461 120.495 120.400 -0.611 0.000 2.234 156 D HA -0.078 4.561 4.640 -0.001 0.000 0.205 156 D C 1.821 177.760 176.300 -0.601 0.000 0.962 156 D CA 0.630 54.163 54.000 -0.778 0.000 0.855 156 D CB 0.124 40.045 40.800 -1.464 0.000 0.951 156 D HN -0.105 nan 8.370 nan 0.000 0.500 157 V N 0.741 120.287 119.914 -0.614 0.000 2.427 157 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 157 V C 2.352 178.320 176.094 -0.210 0.000 1.051 157 V CA 1.238 63.336 62.300 -0.336 0.000 1.048 157 V CB -0.266 31.299 31.823 -0.429 0.000 0.666 157 V HN 0.209 nan 8.190 nan 0.000 0.456 158 M N -1.065 118.312 119.600 -0.371 0.000 2.349 158 M HA -0.082 4.397 4.480 -0.001 0.000 0.266 158 M C 2.174 178.488 176.300 0.023 0.000 1.076 158 M CA 1.415 56.550 55.300 -0.276 0.000 1.126 158 M CB -0.309 32.065 32.600 -0.378 0.000 1.392 158 M HN 0.199 nan 8.290 nan 0.000 0.440 159 K N 0.658 121.028 120.400 -0.051 0.000 2.025 159 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 159 K C 2.033 178.675 176.600 0.069 0.000 1.049 159 K CA 1.250 57.544 56.287 0.011 0.000 0.933 159 K CB -0.124 32.353 32.500 -0.038 0.000 0.714 159 K HN 0.158 nan 8.250 nan 0.000 0.438 160 K N 1.215 121.674 120.400 0.097 0.000 2.097 160 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 160 K C 1.310 177.945 176.600 0.058 0.000 1.049 160 K CA 1.090 57.447 56.287 0.117 0.000 0.933 160 K CB 0.078 32.709 32.500 0.218 0.000 0.717 160 K HN 0.033 nan 8.250 nan 0.000 0.442 161 L N 1.818 123.080 121.223 0.065 0.000 2.688 161 L HA 0.127 4.467 4.340 -0.001 0.000 0.234 161 L C 0.269 177.222 176.870 0.138 0.000 1.192 161 L CA -0.644 54.193 54.840 -0.005 0.000 0.984 161 L CB 0.221 42.211 42.059 -0.116 0.000 1.232 161 L HN 0.219 nan 8.230 nan 0.000 0.465 162 S N -1.951 113.860 115.700 0.186 0.000 2.694 162 S HA 0.270 4.739 4.470 -0.001 0.000 0.278 162 S C 0.731 175.424 174.600 0.155 0.000 1.152 162 S CA -0.473 57.879 58.200 0.254 0.000 1.010 162 S CB 1.016 64.357 63.200 0.235 0.000 1.104 162 S HN 0.330 nan 8.310 nan 0.000 0.547 163 N N -0.623 118.167 118.700 0.149 0.000 2.740 163 N HA -0.171 4.568 4.740 -0.001 0.000 0.248 163 N C -0.486 175.082 175.510 0.096 0.000 1.062 163 N CA 1.294 54.403 53.050 0.099 0.000 0.704 163 N CB -1.516 37.013 38.487 0.070 0.000 0.968 163 N HN 1.047 nan 8.380 nan 0.000 0.547 164 T N -3.070 111.558 114.554 0.124 0.000 2.661 164 T HA 0.477 4.827 4.350 -0.001 0.000 0.305 164 T C 1.057 175.837 174.700 0.132 0.000 1.441 164 T CA 0.326 62.499 62.100 0.121 0.000 0.999 164 T CB 0.230 69.175 68.868 0.129 0.000 1.650 164 T HN 0.304 nan 8.240 nan 0.000 0.489 165 S N -0.249 115.527 115.700 0.127 0.000 2.402 165 S HA 0.031 4.500 4.470 -0.001 0.000 0.229 165 S C 0.896 175.501 174.600 0.007 0.000 1.021 165 S CA 0.560 58.794 58.200 0.058 0.000 0.974 165 S CB -0.918 62.293 63.200 0.019 0.000 0.800 165 S HN 0.608 nan 8.310 nan 0.000 0.484 166 Y N 3.429 123.632 120.300 -0.160 0.000 2.890 166 Y HA 0.152 4.702 4.550 -0.001 0.000 0.341 166 Y C 0.878 176.474 175.900 -0.507 0.000 1.269 166 Y CA 0.605 58.481 58.100 -0.374 0.000 1.517 166 Y CB 0.197 38.372 38.460 -0.475 0.000 1.314 166 Y HN 0.532 nan 8.280 nan 0.000 0.622 167 Q N 2.348 121.799 119.800 -0.583 0.000 2.567 167 Q HA 0.431 4.771 4.340 -0.001 0.000 0.233 167 Q C -1.987 173.784 176.000 -0.382 0.000 0.833 167 Q CA -0.603 54.854 55.803 -0.577 0.000 0.844 167 Q CB 0.221 28.874 28.738 -0.142 0.000 1.423 167 Q HN 0.387 nan 8.270 nan 0.000 0.442 168 F N 1.601 121.391 119.950 -0.266 0.000 2.375 168 F HA 0.881 5.408 4.527 -0.001 0.000 0.313 168 F C 0.713 176.506 175.800 -0.010 0.000 1.176 168 F CA -0.241 57.778 58.000 0.032 0.000 1.142 168 F CB 0.972 40.046 39.000 0.123 0.000 1.275 168 F HN 0.725 nan 8.300 nan 0.000 0.544 169 A N 0.031 122.708 122.820 -0.238 0.000 2.609 169 A HA 0.916 5.235 4.320 -0.001 0.000 0.291 169 A C -1.713 175.395 177.584 -0.793 0.000 1.096 169 A CA -0.434 51.005 52.037 -0.997 0.000 0.684 169 A CB 1.313 19.329 19.000 -1.640 0.000 1.282 169 A HN 1.268 nan 8.150 nan 0.000 0.412 170 A N 0.028 122.289 122.820 -0.931 0.000 2.455 170 A HA 0.738 5.058 4.320 -0.001 0.000 0.300 170 A C -1.491 176.096 177.584 0.006 0.000 1.040 170 A CA -0.467 51.420 52.037 -0.250 0.000 0.697 170 A CB 1.589 20.485 19.000 -0.173 0.000 1.265 170 A HN 1.634 nan 8.150 nan 0.000 0.407 171 V N 2.241 122.314 119.914 0.265 0.000 2.623 171 V HA 0.460 4.579 4.120 -0.001 0.000 0.304 171 V C -0.285 175.911 176.094 0.170 0.000 1.054 171 V CA -0.462 61.981 62.300 0.237 0.000 0.882 171 V CB 1.711 33.666 31.823 0.221 0.000 1.002 171 V HN 0.987 nan 8.190 nan 0.000 0.424 172 Q N 4.555 124.312 119.800 -0.071 0.000 2.271 172 Q HA 0.675 5.014 4.340 -0.001 0.000 0.258 172 Q C -1.501 174.413 176.000 -0.144 0.000 0.936 172 Q CA -0.560 54.907 55.803 -0.560 0.000 0.909 172 Q CB 1.632 29.955 28.738 -0.692 0.000 1.253 172 Q HN 0.732 nan 8.270 nan 0.000 0.440 173 F N 1.354 121.176 119.950 -0.214 0.000 2.563 173 F HA 0.799 5.325 4.527 -0.001 0.000 0.316 173 F C -0.260 175.513 175.800 -0.045 0.000 1.076 173 F CA -0.656 57.330 58.000 -0.023 0.000 0.921 173 F CB 1.963 41.025 39.000 0.103 0.000 1.209 173 F HN 0.527 nan 8.300 nan 0.000 0.462 174 S N 1.179 116.852 115.700 -0.046 0.000 5.839 174 S HA 0.158 4.628 4.470 -0.001 0.000 0.120 174 S C 0.939 175.532 174.600 -0.012 0.000 1.161 174 S CA 0.762 58.898 58.200 -0.107 0.000 1.301 174 S CB 0.197 63.290 63.200 -0.178 0.000 2.063 174 S HN 0.782 nan 8.310 nan 0.000 0.666 175 T N 2.205 116.687 114.554 -0.120 0.000 3.042 175 T HA 0.359 4.709 4.350 -0.001 0.000 0.245 175 T C 0.788 175.258 174.700 -0.384 0.000 1.029 175 T CA 0.782 62.791 62.100 -0.152 0.000 1.120 175 T CB 0.129 68.921 68.868 -0.128 0.000 0.917 175 T HN 0.647 nan 8.240 nan 0.000 0.467 176 S N 0.451 115.884 115.700 -0.445 0.000 2.768 176 S HA 0.683 5.152 4.470 -0.001 0.000 0.300 176 S C -1.537 172.562 174.600 -0.835 0.000 1.122 176 S CA -0.832 56.942 58.200 -0.709 0.000 0.995 176 S CB 0.610 63.591 63.200 -0.365 0.000 1.195 176 S HN 0.257 nan 8.310 nan 0.000 0.547 177 Y N -0.256 119.885 120.300 -0.264 0.000 2.322 177 Y HA 0.613 5.162 4.550 -0.001 0.000 0.324 177 Y C -0.153 175.434 175.900 -0.521 0.000 1.027 177 Y CA -0.906 56.910 58.100 -0.473 0.000 1.179 177 Y CB 1.326 39.230 38.460 -0.927 0.000 1.136 177 Y HN 0.745 nan 8.280 nan 0.000 0.449 178 K N 1.706 122.029 120.400 -0.128 0.000 2.292 178 K HA 0.571 4.891 4.320 -0.001 0.000 0.257 178 K C -0.927 175.737 176.600 0.107 0.000 0.940 178 K CA -0.527 55.755 56.287 -0.009 0.000 0.811 178 K CB 1.270 33.778 32.500 0.014 0.000 1.120 178 K HN 0.643 nan 8.250 nan 0.000 0.428 179 T N 4.118 118.784 114.554 0.187 0.000 2.739 179 T HA 0.075 4.425 4.350 -0.001 0.000 0.298 179 T C 0.710 175.498 174.700 0.147 0.000 0.929 179 T CA -0.461 61.742 62.100 0.171 0.000 1.014 179 T CB 0.956 69.914 68.868 0.150 0.000 0.914 179 T HN 0.543 nan 8.240 nan 0.000 0.509 180 E N 2.219 122.530 120.200 0.185 0.000 2.338 180 E HA 0.054 4.403 4.350 -0.001 0.000 0.197 180 E C 0.159 176.981 176.600 0.370 0.000 1.007 180 E CA 0.620 57.187 56.400 0.278 0.000 0.849 180 E CB -0.075 29.864 29.700 0.399 0.000 0.774 180 E HN 0.790 nan 8.360 nan 0.000 0.506 181 F N -0.974 119.033 119.950 0.097 0.000 2.648 181 F HA 0.206 4.733 4.527 -0.001 0.000 0.312 181 F C -1.605 174.196 175.800 0.002 0.000 1.028 181 F CA -1.861 56.179 58.000 0.067 0.000 1.035 181 F CB 0.227 39.280 39.000 0.089 0.000 1.278 181 F HN -0.225 nan 8.300 nan 0.000 0.508 182 D N 2.706 123.154 120.400 0.081 0.000 2.478 182 D HA 0.431 5.070 4.640 -0.001 0.000 0.263 182 D C 0.694 177.008 176.300 0.024 0.000 1.153 182 D CA -0.533 53.375 54.000 -0.153 0.000 1.038 182 D CB 0.559 41.326 40.800 -0.055 0.000 1.120 182 D HN 0.298 nan 8.370 nan 0.000 0.564 183 F N -0.168 119.841 119.950 0.099 0.000 2.120 183 F HA -0.163 4.363 4.527 -0.001 0.000 0.300 183 F C 2.690 178.622 175.800 0.220 0.000 1.095 183 F CA 1.759 59.846 58.000 0.144 0.000 1.249 183 F CB -1.001 38.024 39.000 0.042 0.000 0.995 183 F HN 0.454 nan 8.300 nan 0.000 0.480 184 S N -1.092 114.813 115.700 0.340 0.000 2.461 184 S HA -0.106 4.363 4.470 -0.001 0.000 0.228 184 S C 1.557 176.299 174.600 0.237 0.000 1.005 184 S CA 1.009 59.360 58.200 0.252 0.000 0.942 184 S CB -0.397 62.908 63.200 0.175 0.000 0.776 184 S HN 0.278 nan 8.310 nan 0.000 0.514 185 D N 0.661 121.224 120.400 0.271 0.000 2.149 185 D HA -0.021 4.619 4.640 -0.001 0.000 0.201 185 D C 1.514 177.962 176.300 0.246 0.000 0.972 185 D CA 0.993 55.134 54.000 0.234 0.000 0.835 185 D CB -0.467 40.496 40.800 0.272 0.000 0.966 185 D HN 0.561 nan 8.370 nan 0.000 0.476 186 Y N 1.669 122.142 120.300 0.288 0.000 2.089 186 Y HA -0.233 4.316 4.550 -0.001 0.000 0.282 186 Y C 2.350 178.357 175.900 0.178 0.000 1.139 186 Y CA 1.416 59.673 58.100 0.260 0.000 1.123 186 Y CB -0.599 38.135 38.460 0.458 0.000 0.980 186 Y HN -0.170 nan 8.280 nan 0.000 0.493 187 V N 1.143 121.300 119.914 0.406 0.000 2.370 187 V HA -0.362 3.758 4.120 -0.001 0.000 0.252 187 V C 2.382 178.501 176.094 0.041 0.000 1.068 187 V CA 2.728 65.162 62.300 0.224 0.000 1.061 187 V CB -0.631 31.333 31.823 0.235 0.000 0.656 187 V HN 0.594 nan 8.190 nan 0.000 0.455 188 K N -1.243 119.187 120.400 0.050 0.000 2.076 188 K HA -0.122 4.197 4.320 -0.001 0.000 0.204 188 K C 2.268 178.836 176.600 -0.053 0.000 1.051 188 K CA 1.141 57.435 56.287 0.011 0.000 0.949 188 K CB -0.025 32.500 32.500 0.043 0.000 0.726 188 K HN 0.320 nan 8.250 nan 0.000 0.443 189 R N 0.128 120.567 120.500 -0.102 0.000 2.062 189 R HA 0.192 4.531 4.340 -0.001 0.000 0.218 189 R C 0.781 176.931 176.300 -0.250 0.000 1.161 189 R CA 0.813 56.824 56.100 -0.148 0.000 0.994 189 R CB 0.145 30.357 30.300 -0.145 0.000 0.888 189 R HN 0.073 nan 8.270 nan 0.000 0.442 190 K N -0.455 119.666 120.400 -0.465 0.000 3.483 190 K HA -0.184 4.135 4.320 -0.001 0.000 0.288 190 K C -0.496 175.884 176.600 -0.367 0.000 0.894 190 K CA 1.460 57.354 56.287 -0.655 0.000 1.245 190 K CB -1.483 30.784 32.500 -0.389 0.000 1.368 190 K HN 0.297 nan 8.250 nan 0.000 0.477 191 D N 1.746 121.996 120.400 -0.250 0.000 2.336 191 D HA 0.198 4.837 4.640 -0.001 0.000 0.249 191 D C -1.588 174.591 176.300 -0.201 0.000 1.213 191 D CA -2.176 51.718 54.000 -0.177 0.000 0.870 191 D CB 1.322 42.036 40.800 -0.143 0.000 1.076 191 D HN -0.070 nan 8.370 nan 0.000 0.483 192 P HA -0.182 nan 4.420 nan 0.000 0.217 192 P C 0.852 178.006 177.300 -0.243 0.000 1.162 192 P CA 1.142 64.119 63.100 -0.205 0.000 0.901 192 P CB 0.334 31.926 31.700 -0.181 0.000 0.793 193 D N -0.631 119.650 120.400 -0.198 0.000 2.120 193 D HA -0.186 4.454 4.640 -0.001 0.000 0.191 193 D C 1.978 178.169 176.300 -0.183 0.000 0.994 193 D CA 1.889 55.779 54.000 -0.184 0.000 0.838 193 D CB -0.943 39.768 40.800 -0.148 0.000 0.976 193 D HN 0.063 nan 8.370 nan 0.000 0.447 194 A N 0.528 123.248 122.820 -0.167 0.000 2.084 194 A HA -0.144 4.176 4.320 -0.001 0.000 0.221 194 A C 2.393 179.882 177.584 -0.158 0.000 1.161 194 A CA 0.957 52.904 52.037 -0.150 0.000 0.653 194 A CB -0.652 18.273 19.000 -0.124 0.000 0.802 194 A HN 0.216 nan 8.150 nan 0.000 0.457 195 L N -1.495 119.579 121.223 -0.248 0.000 2.162 195 L HA 0.069 4.408 4.340 -0.001 0.000 0.205 195 L C 1.463 178.209 176.870 -0.206 0.000 1.086 195 L CA 0.571 55.206 54.840 -0.341 0.000 0.778 195 L CB -0.107 41.462 42.059 -0.816 0.000 0.928 195 L HN 0.307 nan 8.230 nan 0.000 0.446 196 L N 0.238 121.346 121.223 -0.191 0.000 2.728 196 L HA 0.041 4.380 4.340 -0.001 0.000 0.235 196 L C 1.893 178.718 176.870 -0.076 0.000 1.197 196 L CA -0.021 54.764 54.840 -0.091 0.000 0.992 196 L CB -0.208 41.745 42.059 -0.176 0.000 1.263 196 L HN 0.255 nan 8.230 nan 0.000 0.484 197 K N -1.536 118.812 120.400 -0.087 0.000 2.186 197 K HA -0.035 4.285 4.320 -0.001 0.000 0.202 197 K C 1.107 177.642 176.600 -0.107 0.000 1.052 197 K CA 0.787 56.981 56.287 -0.155 0.000 0.965 197 K CB -0.030 32.296 32.500 -0.289 0.000 0.746 197 K HN 0.366 nan 8.250 nan 0.000 0.457 198 H N 1.337 120.418 119.070 0.018 0.000 2.537 198 H HA 0.204 4.759 4.556 -0.001 0.000 0.295 198 H C -0.309 175.068 175.328 0.082 0.000 1.054 198 H CA -0.269 55.806 56.048 0.045 0.000 1.156 198 H CB 0.185 29.974 29.762 0.045 0.000 1.468 198 H HN -0.064 nan 8.280 nan 0.000 0.551 199 V N 2.024 122.050 119.914 0.187 0.000 2.614 199 V HA 0.087 4.207 4.120 -0.001 0.000 0.291 199 V C 0.495 176.734 176.094 0.241 0.000 1.049 199 V CA -0.001 62.429 62.300 0.216 0.000 1.038 199 V CB 1.296 33.224 31.823 0.175 0.000 0.980 199 V HN 0.236 nan 8.190 nan 0.000 0.481 200 K N 2.875 123.440 120.400 0.275 0.000 2.397 200 K HA 0.377 4.696 4.320 -0.001 0.000 0.253 200 K C -0.536 176.245 176.600 0.302 0.000 0.932 200 K CA -0.765 55.678 56.287 0.259 0.000 0.795 200 K CB 1.985 34.575 32.500 0.151 0.000 1.159 200 K HN 0.833 nan 8.250 nan 0.000 0.424 201 H N 3.642 122.778 119.070 0.110 0.000 2.929 201 H HA 0.028 4.584 4.556 -0.001 0.000 0.317 201 H C 0.856 176.042 175.328 -0.236 0.000 1.031 201 H CA -0.042 55.817 56.048 -0.314 0.000 1.466 201 H CB 0.694 30.112 29.762 -0.573 0.000 1.482 201 H HN 0.522 nan 8.280 nan 0.000 0.561 202 M N 4.600 124.166 119.600 -0.057 0.000 2.349 202 M HA -0.041 4.438 4.480 -0.001 0.000 0.266 202 M C 0.930 177.056 176.300 -0.290 0.000 1.076 202 M CA 0.564 55.773 55.300 -0.153 0.000 1.126 202 M CB 0.269 32.795 32.600 -0.124 0.000 1.392 202 M HN 0.722 nan 8.290 nan 0.000 0.440 203 L N 1.082 121.993 121.223 -0.521 0.000 3.660 203 L HA -0.275 4.065 4.340 -0.001 0.000 0.440 203 L C -0.094 176.620 176.870 -0.260 0.000 1.262 203 L CA -0.039 54.490 54.840 -0.518 0.000 0.837 203 L CB -1.832 39.919 42.059 -0.512 0.000 1.689 203 L HN 0.354 nan 8.230 nan 0.000 0.890 204 L N -1.741 119.368 121.223 -0.190 0.000 2.931 204 L HA 0.548 4.887 4.340 -0.001 0.000 0.225 204 L C 0.622 177.440 176.870 -0.087 0.000 1.998 204 L CA -0.924 53.840 54.840 -0.128 0.000 2.541 204 L CB 0.334 42.320 42.059 -0.121 0.000 2.490 204 L HN -0.015 nan 8.230 nan 0.000 0.610 205 L N -0.967 120.220 121.223 -0.061 0.000 2.600 205 L HA 0.358 4.697 4.340 -0.001 0.000 0.221 205 L C -0.151 176.725 176.870 0.009 0.000 1.197 205 L CA -0.211 54.620 54.840 -0.016 0.000 0.838 205 L CB 0.294 42.356 42.059 0.005 0.000 1.474 205 L HN 0.427 nan 8.230 nan 0.000 0.514 206 T N -0.655 113.947 114.554 0.081 0.000 3.741 206 T HA 0.164 4.514 4.350 -0.001 0.000 0.242 206 T C -0.045 174.833 174.700 0.297 0.000 1.042 206 T CA -0.463 61.743 62.100 0.176 0.000 1.278 206 T CB -0.498 68.457 68.868 0.145 0.000 0.994 206 T HN 0.301 nan 8.240 nan 0.000 0.594 207 N N 2.220 121.102 118.700 0.303 0.000 2.991 207 N HA 0.007 4.747 4.740 -0.001 0.000 0.324 207 N C 1.410 177.075 175.510 0.258 0.000 1.208 207 N CA 0.134 53.366 53.050 0.304 0.000 1.190 207 N CB 0.042 38.728 38.487 0.331 0.000 1.443 207 N HN 0.390 nan 8.380 nan 0.000 0.542 208 T N -0.601 113.986 114.554 0.054 0.000 2.759 208 T HA -0.137 4.213 4.350 -0.001 0.000 0.269 208 T C 1.468 175.888 174.700 -0.467 0.000 1.042 208 T CA 1.026 62.843 62.100 -0.471 0.000 1.140 208 T CB -0.187 68.229 68.868 -0.754 0.000 0.864 208 T HN 0.311 nan 8.240 nan 0.000 0.455 209 F N 1.565 121.461 119.950 -0.090 0.000 2.084 209 F HA 0.128 4.654 4.527 -0.001 0.000 0.296 209 F C 2.731 178.486 175.800 -0.075 0.000 1.111 209 F CA 0.996 59.010 58.000 0.023 0.000 1.224 209 F CB -1.076 38.013 39.000 0.148 0.000 0.991 209 F HN 0.225 nan 8.300 nan 0.000 0.471 210 G N -0.907 107.985 108.800 0.155 0.000 2.470 210 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.220 210 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.220 210 G C 1.763 176.263 174.900 -0.666 0.000 1.121 210 G CA 0.825 45.887 45.100 -0.065 0.000 0.766 210 G HN 0.479 nan 8.290 nan 0.000 0.553 211 A N 1.128 123.638 122.820 -0.517 0.000 1.832 211 A HA 0.143 4.462 4.320 -0.001 0.000 0.214 211 A C 2.312 179.696 177.584 -0.334 0.000 1.204 211 A CA 1.032 52.715 52.037 -0.591 0.000 0.606 211 A CB -0.382 18.189 19.000 -0.714 0.000 0.849 211 A HN 0.292 nan 8.150 nan 0.000 0.445 212 I N 0.502 120.902 120.570 -0.284 0.000 2.315 212 I HA -0.320 3.850 4.170 -0.001 0.000 0.251 212 I C 2.139 178.240 176.117 -0.027 0.000 1.125 212 I CA 1.342 62.570 61.300 -0.120 0.000 1.392 212 I CB -0.543 37.411 38.000 -0.077 0.000 1.065 212 I HN 0.409 nan 8.210 nan 0.000 0.424 213 N N 0.037 118.717 118.700 -0.033 0.000 2.250 213 N HA -0.188 4.552 4.740 -0.001 0.000 0.181 213 N C 1.925 177.430 175.510 -0.009 0.000 1.017 213 N CA 1.080 54.132 53.050 0.003 0.000 0.866 213 N CB -0.196 38.305 38.487 0.022 0.000 0.985 213 N HN 0.367 nan 8.380 nan 0.000 0.429 214 Y N 2.374 122.537 120.300 -0.229 0.000 2.165 214 Y HA -0.181 4.368 4.550 -0.001 0.000 0.286 214 Y C 2.254 178.108 175.900 -0.076 0.000 1.155 214 Y CA 1.253 59.240 58.100 -0.188 0.000 1.164 214 Y CB -0.372 37.866 38.460 -0.369 0.000 0.978 214 Y HN -0.234 nan 8.280 nan 0.000 0.513 215 V N 0.350 120.274 119.914 0.016 0.000 2.407 215 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 215 V C 2.535 178.663 176.094 0.056 0.000 1.055 215 V CA 1.776 64.065 62.300 -0.017 0.000 1.049 215 V CB -1.420 30.437 31.823 0.057 0.000 0.662 215 V HN 0.574 nan 8.190 nan 0.000 0.455 216 A N 0.038 122.912 122.820 0.090 0.000 2.167 216 A HA -0.040 4.280 4.320 -0.001 0.000 0.214 216 A C 2.119 179.749 177.584 0.076 0.000 1.151 216 A CA 1.666 53.792 52.037 0.148 0.000 0.735 216 A CB -0.342 18.709 19.000 0.085 0.000 0.802 216 A HN 0.634 nan 8.150 nan 0.000 0.467 217 T N -5.589 108.957 114.554 -0.014 0.000 3.087 217 T HA 0.293 4.642 4.350 -0.001 0.000 0.283 217 T C 0.931 175.573 174.700 -0.096 0.000 0.956 217 T CA 0.586 62.669 62.100 -0.028 0.000 0.894 217 T CB 0.355 69.210 68.868 -0.020 0.000 1.160 217 T HN 0.171 nan 8.240 nan 0.000 0.532 218 E N 0.213 120.267 120.200 -0.244 0.000 2.441 218 E HA 0.385 4.734 4.350 -0.001 0.000 0.212 218 E C 1.613 178.014 176.600 -0.331 0.000 0.840 218 E CA 0.209 56.383 56.400 -0.377 0.000 1.143 218 E CB 0.630 29.823 29.700 -0.845 0.000 1.153 218 E HN 0.253 nan 8.360 nan 0.000 0.539 219 V N -0.024 119.707 119.914 -0.304 0.000 2.581 219 V HA 0.111 4.231 4.120 -0.001 0.000 0.240 219 V C 0.289 176.344 176.094 -0.065 0.000 1.054 219 V CA 0.537 62.691 62.300 -0.242 0.000 1.076 219 V CB -0.118 31.497 31.823 -0.346 0.000 0.748 219 V HN 0.133 nan 8.190 nan 0.000 0.474 220 F N 3.025 123.028 119.950 0.089 0.000 2.677 220 F HA 0.310 4.837 4.527 -0.000 0.000 0.358 220 F C 0.913 176.753 175.800 0.066 0.000 1.266 220 F CA 0.381 58.476 58.000 0.158 0.000 1.262 220 F CB -0.681 38.358 39.000 0.066 0.000 1.684 220 F HN 0.026 nan 8.300 nan 0.000 0.671 221 R N 0.820 121.451 120.500 0.217 0.000 2.807 221 R HA 0.228 4.568 4.340 -0.001 0.000 0.276 221 R C 1.010 177.380 176.300 0.117 0.000 0.979 221 R CA -0.725 55.450 56.100 0.125 0.000 0.928 221 R CB 1.660 32.002 30.300 0.069 0.000 1.191 221 R HN 0.474 nan 8.270 nan 0.000 0.471 222 E N 0.467 120.710 120.200 0.071 0.000 2.481 222 E HA -0.081 4.268 4.350 -0.001 0.000 0.195 222 E C 0.150 176.787 176.600 0.062 0.000 1.047 222 E CA 0.819 57.252 56.400 0.056 0.000 0.867 222 E CB 0.276 29.992 29.700 0.028 0.000 0.858 222 E HN 0.491 nan 8.360 nan 0.000 0.513 223 E N 0.707 120.945 120.200 0.063 0.000 2.112 223 E HA -0.039 4.310 4.350 -0.001 0.000 0.190 223 E C 1.510 178.157 176.600 0.078 0.000 0.979 223 E CA 0.630 57.066 56.400 0.059 0.000 0.814 223 E CB 0.014 29.743 29.700 0.047 0.000 0.762 223 E HN 0.208 nan 8.360 nan 0.000 0.460 224 L N -0.950 120.333 121.223 0.100 0.000 2.492 224 L HA 0.230 4.569 4.340 -0.001 0.000 0.223 224 L C 1.060 178.046 176.870 0.195 0.000 1.132 224 L CA 0.937 55.854 54.840 0.129 0.000 0.850 224 L CB 0.072 42.203 42.059 0.119 0.000 0.966 224 L HN 0.270 nan 8.230 nan 0.000 0.454 225 G N -0.729 108.176 108.800 0.174 0.000 2.309 225 G HA2 0.017 3.976 3.960 -0.001 0.000 0.183 225 G HA3 0.017 3.976 3.960 -0.001 0.000 0.183 225 G C 0.064 175.032 174.900 0.113 0.000 1.063 225 G CA -0.269 44.929 45.100 0.164 0.000 0.768 225 G HN 0.493 nan 8.290 nan 0.000 0.490 226 A N 0.145 122.985 122.820 0.034 0.000 2.303 226 A HA 0.886 5.206 4.320 -0.001 0.000 0.317 226 A C 0.562 178.059 177.584 -0.145 0.000 1.149 226 A CA -0.564 51.343 52.037 -0.215 0.000 0.822 226 A CB 0.720 19.689 19.000 -0.051 0.000 1.131 226 A HN 0.509 nan 8.150 nan 0.000 0.493 227 R N 2.419 122.792 120.500 -0.212 0.000 2.229 227 R HA 0.316 4.655 4.340 -0.001 0.000 0.328 227 R C -2.100 174.128 176.300 -0.120 0.000 1.009 227 R CA -1.564 54.456 56.100 -0.134 0.000 0.864 227 R CB 0.954 31.169 30.300 -0.143 0.000 1.085 227 R HN 0.454 nan 8.270 nan 0.000 0.453 228 P HA -0.198 nan 4.420 nan 0.000 0.219 228 P C 0.435 177.683 177.300 -0.087 0.000 1.146 228 P CA 1.157 64.211 63.100 -0.076 0.000 0.808 228 P CB 0.195 31.864 31.700 -0.051 0.000 0.779 229 D N -1.280 119.068 120.400 -0.085 0.000 2.340 229 D HA 0.057 4.696 4.640 -0.001 0.000 0.220 229 D C 0.538 176.774 176.300 -0.106 0.000 1.039 229 D CA -0.039 53.910 54.000 -0.084 0.000 0.866 229 D CB -0.060 40.699 40.800 -0.067 0.000 0.913 229 D HN 0.022 nan 8.370 nan 0.000 0.523 230 A N 0.945 123.683 122.820 -0.135 0.000 2.279 230 A HA 0.510 4.829 4.320 -0.001 0.000 0.303 230 A C 0.400 177.880 177.584 -0.174 0.000 1.108 230 A CA -0.465 51.473 52.037 -0.166 0.000 0.830 230 A CB 0.649 19.523 19.000 -0.211 0.000 1.106 230 A HN 0.218 nan 8.150 nan 0.000 0.493 231 T N 0.157 114.607 114.554 -0.175 0.000 2.729 231 T HA 0.453 4.802 4.350 -0.001 0.000 0.296 231 T C -0.316 174.273 174.700 -0.185 0.000 0.928 231 T CA -0.655 61.346 62.100 -0.164 0.000 1.045 231 T CB 0.069 68.866 68.868 -0.119 0.000 0.902 231 T HN 0.426 nan 8.240 nan 0.000 0.500 232 K N 2.921 123.158 120.400 -0.272 0.000 2.382 232 K HA 0.400 4.719 4.320 -0.001 0.000 0.286 232 K C -0.426 176.087 176.600 -0.146 0.000 1.062 232 K CA -0.104 55.945 56.287 -0.396 0.000 1.000 232 K CB 0.331 32.205 32.500 -1.043 0.000 0.954 232 K HN 0.544 nan 8.250 nan 0.000 0.470 233 V N 4.293 124.273 119.914 0.110 0.000 2.715 233 V HA 0.525 4.644 4.120 -0.001 0.000 0.310 233 V C -0.968 175.323 176.094 0.327 0.000 1.054 233 V CA -1.096 61.325 62.300 0.201 0.000 0.928 233 V CB 1.763 33.696 31.823 0.184 0.000 1.007 233 V HN 0.513 nan 8.190 nan 0.000 0.437 234 L N 4.790 126.189 121.223 0.293 0.000 2.408 234 L HA 0.690 5.030 4.340 -0.001 0.000 0.268 234 L C -1.273 175.764 176.870 0.279 0.000 0.986 234 L CA -0.140 54.858 54.840 0.263 0.000 0.820 234 L CB 1.788 43.997 42.059 0.250 0.000 1.303 234 L HN 0.436 nan 8.230 nan 0.000 0.411 235 I N 6.101 126.812 120.570 0.236 0.000 2.389 235 I HA 0.423 4.593 4.170 -0.001 0.000 0.288 235 I C -0.177 176.135 176.117 0.326 0.000 0.999 235 I CA -0.351 61.142 61.300 0.321 0.000 1.129 235 I CB 1.506 39.706 38.000 0.332 0.000 1.288 235 I HN 0.552 nan 8.210 nan 0.000 0.444 236 I N 6.746 127.489 120.570 0.289 0.000 2.437 236 I HA 0.479 4.649 4.170 -0.001 0.000 0.298 236 I C -0.171 176.118 176.117 0.287 0.000 0.984 236 I CA -0.650 60.800 61.300 0.249 0.000 1.214 236 I CB 1.821 39.876 38.000 0.091 0.000 1.365 236 I HN 0.328 nan 8.210 nan 0.000 0.469 237 I N 4.209 124.994 120.570 0.359 0.000 2.542 237 I HA 0.236 4.405 4.170 -0.001 0.000 0.278 237 I C -0.258 176.065 176.117 0.342 0.000 1.069 237 I CA -0.126 61.361 61.300 0.311 0.000 1.100 237 I CB 1.680 39.890 38.000 0.350 0.000 1.204 237 I HN 0.506 nan 8.210 nan 0.000 0.470 238 T N 1.785 116.512 114.554 0.289 0.000 2.950 238 T HA 0.342 4.691 4.350 -0.001 0.000 0.288 238 T C 0.221 175.184 174.700 0.438 0.000 1.035 238 T CA -0.361 61.958 62.100 0.366 0.000 1.028 238 T CB 1.455 70.557 68.868 0.391 0.000 1.109 238 T HN 0.723 nan 8.240 nan 0.000 0.514 239 D N 0.389 121.065 120.400 0.459 0.000 2.469 239 D HA 0.299 4.939 4.640 -0.001 0.000 0.213 239 D C 0.542 177.005 176.300 0.272 0.000 1.135 239 D CA -0.237 54.054 54.000 0.485 0.000 0.834 239 D CB 0.207 41.273 40.800 0.443 0.000 1.009 239 D HN 0.672 nan 8.370 nan 0.000 0.507 240 G N -0.429 108.482 108.800 0.185 0.000 2.684 240 G HA2 0.404 4.363 3.960 -0.001 0.000 0.290 240 G HA3 0.404 4.363 3.960 -0.001 0.000 0.290 240 G C -1.162 173.727 174.900 -0.020 0.000 1.425 240 G CA -0.853 44.114 45.100 -0.221 0.000 0.822 240 G HN -0.012 nan 8.290 nan 0.000 0.482 241 E N 0.171 120.287 120.200 -0.139 0.000 2.413 241 E HA 0.383 4.733 4.350 -0.001 0.000 0.263 241 E C 0.949 177.629 176.600 0.133 0.000 1.015 241 E CA 0.129 56.588 56.400 0.099 0.000 0.916 241 E CB 1.068 30.785 29.700 0.028 0.000 0.947 241 E HN 0.709 nan 8.360 nan 0.000 0.440 242 A N 2.842 125.790 122.820 0.214 0.000 2.613 242 A HA -0.062 4.257 4.320 -0.001 0.000 0.230 242 A C 0.911 178.602 177.584 0.178 0.000 1.051 242 A CA 0.436 52.584 52.037 0.184 0.000 0.754 242 A CB 0.144 19.303 19.000 0.265 0.000 0.979 242 A HN 0.718 nan 8.150 nan 0.000 0.510 243 T N 0.502 115.161 114.554 0.174 0.000 3.022 243 T HA 0.127 4.477 4.350 -0.001 0.000 0.250 243 T C 0.290 175.090 174.700 0.167 0.000 1.060 243 T CA 0.623 62.807 62.100 0.141 0.000 1.013 243 T CB -0.222 68.711 68.868 0.109 0.000 0.982 243 T HN 0.908 nan 8.240 nan 0.000 0.508 244 D N 0.532 121.079 120.400 0.246 0.000 2.758 244 D HA 0.591 5.230 4.640 -0.001 0.000 0.262 244 D C -0.749 175.742 176.300 0.317 0.000 1.113 244 D CA -0.775 53.371 54.000 0.244 0.000 1.114 244 D CB 1.080 42.019 40.800 0.231 0.000 1.363 244 D HN -0.056 nan 8.370 nan 0.000 0.617 245 S N -2.580 113.213 115.700 0.154 0.000 2.667 245 S HA 0.923 5.392 4.470 -0.001 0.000 0.292 245 S C 0.069 174.462 174.600 -0.346 0.000 1.126 245 S CA -0.068 58.089 58.200 -0.071 0.000 0.881 245 S CB 1.838 65.005 63.200 -0.055 0.000 1.132 245 S HN 1.117 nan 8.310 nan 0.000 0.492 246 G N 1.224 109.601 108.800 -0.705 0.000 2.240 246 G HA2 0.162 4.121 3.960 -0.001 0.000 0.199 246 G HA3 0.162 4.121 3.960 -0.001 0.000 0.199 246 G C -2.041 172.370 174.900 -0.815 0.000 1.342 246 G CA -0.362 44.387 45.100 -0.586 0.000 1.145 246 G HN 1.125 nan 8.290 nan 0.000 0.477 247 N N -1.077 117.354 118.700 -0.448 0.000 2.598 247 N HA 0.498 5.238 4.740 -0.001 0.000 0.263 247 N C -0.156 175.430 175.510 0.127 0.000 1.254 247 N CA -0.532 52.432 53.050 -0.143 0.000 0.863 247 N CB 2.258 40.690 38.487 -0.090 0.000 1.586 247 N HN 1.150 nan 8.380 nan 0.000 0.491 248 I N -2.162 118.557 120.570 0.248 0.000 3.626 248 I HA 0.358 4.527 4.170 -0.001 0.000 0.345 248 I C -0.523 175.649 176.117 0.091 0.000 1.502 248 I CA -0.497 60.924 61.300 0.201 0.000 1.135 248 I CB -0.126 38.026 38.000 0.252 0.000 1.456 248 I HN 0.288 nan 8.210 nan 0.000 0.460 249 D N 2.366 122.797 120.400 0.052 0.000 2.312 249 D HA -0.031 4.608 4.640 -0.001 0.000 0.211 249 D C 2.211 178.514 176.300 0.005 0.000 0.964 249 D CA 1.158 55.168 54.000 0.016 0.000 0.877 249 D CB 0.391 41.191 40.800 0.000 0.000 0.924 249 D HN 0.629 nan 8.370 nan 0.000 0.515 250 A N 0.529 123.359 122.820 0.016 0.000 2.014 250 A HA 0.207 4.526 4.320 -0.001 0.000 0.218 250 A C 1.757 179.338 177.584 -0.005 0.000 1.163 250 A CA 1.084 53.124 52.037 0.005 0.000 0.652 250 A CB -0.029 18.980 19.000 0.015 0.000 0.808 250 A HN 0.165 nan 8.150 nan 0.000 0.449 251 A N -0.658 122.167 122.820 0.008 0.000 3.282 251 A HA 0.491 4.811 4.320 -0.001 0.000 0.287 251 A C 1.149 178.713 177.584 -0.033 0.000 1.366 251 A CA 0.011 52.043 52.037 -0.009 0.000 1.069 251 A CB -0.228 18.790 19.000 0.029 0.000 1.109 251 A HN 0.258 nan 8.150 nan 0.000 0.638 252 K N 1.153 121.525 120.400 -0.047 0.000 2.098 252 K HA -0.063 4.257 4.320 -0.001 0.000 0.203 252 K C 0.968 177.513 176.600 -0.092 0.000 1.051 252 K CA 1.658 57.908 56.287 -0.062 0.000 0.957 252 K CB 0.181 32.650 32.500 -0.053 0.000 0.738 252 K HN 0.603 nan 8.250 nan 0.000 0.447 253 D N 0.232 120.571 120.400 -0.102 0.000 2.538 253 D HA 0.004 4.643 4.640 -0.001 0.000 0.234 253 D C -0.368 175.833 176.300 -0.165 0.000 1.191 253 D CA 0.021 53.945 54.000 -0.126 0.000 0.828 253 D CB -0.183 40.541 40.800 -0.126 0.000 0.981 253 D HN 0.194 nan 8.370 nan 0.000 0.490 254 I N 1.250 121.732 120.570 -0.147 0.000 2.466 254 I HA 0.239 4.408 4.170 -0.001 0.000 0.279 254 I C 0.246 176.309 176.117 -0.091 0.000 1.033 254 I CA -0.937 60.271 61.300 -0.153 0.000 1.123 254 I CB 1.698 39.620 38.000 -0.130 0.000 1.237 254 I HN -0.218 nan 8.210 nan 0.000 0.460 255 I N 5.906 126.433 120.570 -0.072 0.000 2.845 255 I HA -0.090 4.079 4.170 -0.001 0.000 0.290 255 I C 0.446 176.571 176.117 0.013 0.000 1.202 255 I CA 0.623 61.886 61.300 -0.062 0.000 1.406 255 I CB -0.187 37.868 38.000 0.091 0.000 1.383 255 I HN 0.476 nan 8.210 nan 0.000 0.549 256 R N 5.842 126.281 120.500 -0.101 0.000 2.338 256 R HA 0.449 4.789 4.340 -0.001 0.000 0.317 256 R C -1.351 174.987 176.300 0.064 0.000 0.968 256 R CA -0.475 55.646 56.100 0.034 0.000 0.849 256 R CB 1.061 31.373 30.300 0.019 0.000 1.128 256 R HN 0.349 nan 8.270 nan 0.000 0.448 257 Y N 3.042 123.498 120.300 0.261 0.000 2.356 257 Y HA 0.395 4.945 4.550 -0.001 0.000 0.334 257 Y C -0.011 176.006 175.900 0.195 0.000 0.958 257 Y CA -0.614 57.651 58.100 0.276 0.000 1.196 257 Y CB 1.119 39.721 38.460 0.238 0.000 1.137 257 Y HN 0.463 nan 8.280 nan 0.000 0.485 258 I N 4.919 125.658 120.570 0.282 0.000 2.498 258 I HA 0.548 4.718 4.170 -0.001 0.000 0.301 258 I C -1.067 175.131 176.117 0.133 0.000 0.984 258 I CA -0.733 60.679 61.300 0.187 0.000 1.204 258 I CB 0.930 39.014 38.000 0.139 0.000 1.362 258 I HN 0.492 nan 8.210 nan 0.000 0.471 259 I N 6.701 127.313 120.570 0.071 0.000 2.439 259 I HA 0.364 4.534 4.170 -0.001 0.000 0.283 259 I C 0.162 176.194 176.117 -0.141 0.000 1.023 259 I CA -0.537 60.754 61.300 -0.015 0.000 1.100 259 I CB 1.698 39.703 38.000 0.008 0.000 1.238 259 I HN 0.629 nan 8.210 nan 0.000 0.445 260 G N 7.462 116.066 108.800 -0.327 0.000 2.327 260 G HA2 0.595 4.555 3.960 -0.001 0.000 0.302 260 G HA3 0.595 4.555 3.960 -0.001 0.000 0.302 260 G C -0.267 174.498 174.900 -0.225 0.000 1.113 260 G CA -0.334 44.344 45.100 -0.703 0.000 0.921 260 G HN 0.561 nan 8.290 nan 0.000 0.425 261 I N 3.039 123.633 120.570 0.039 0.000 2.361 261 I HA 0.425 4.594 4.170 -0.001 0.000 0.282 261 I C 0.764 176.895 176.117 0.023 0.000 1.075 261 I CA -0.201 61.016 61.300 -0.138 0.000 1.205 261 I CB 0.513 38.208 38.000 -0.508 0.000 1.406 261 I HN 0.785 nan 8.210 nan 0.000 0.481 262 G N 6.057 114.921 108.800 0.107 0.000 3.307 262 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.686 262 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.686 262 G C 0.349 175.259 174.900 0.017 0.000 0.983 262 G CA -0.238 44.842 45.100 -0.033 0.000 0.804 262 G HN 0.752 nan 8.290 nan 0.000 0.531 263 K N 0.355 120.761 120.400 0.010 0.000 3.483 263 K HA -0.316 4.003 4.320 -0.001 0.000 0.288 263 K C 0.973 177.504 176.600 -0.115 0.000 0.894 263 K CA 2.335 58.589 56.287 -0.055 0.000 1.245 263 K CB -1.230 31.219 32.500 -0.084 0.000 1.368 263 K HN 0.857 nan 8.250 nan 0.000 0.477 264 H N -1.231 117.774 119.070 -0.109 0.000 2.750 264 H HA 0.235 4.791 4.556 -0.001 0.000 0.263 264 H C -0.016 175.073 175.328 -0.398 0.000 0.964 264 H CA -0.133 55.750 56.048 -0.275 0.000 1.205 264 H CB 0.379 29.898 29.762 -0.405 0.000 1.454 264 H HN 0.020 nan 8.280 nan 0.000 0.503 265 F N 1.222 121.245 119.950 0.122 0.000 2.578 265 F HA 0.248 4.774 4.527 -0.001 0.000 0.314 265 F C 1.078 176.900 175.800 0.036 0.000 1.225 265 F CA -0.044 57.995 58.000 0.065 0.000 1.215 265 F CB 0.662 39.688 39.000 0.043 0.000 1.448 265 F HN 0.153 nan 8.300 nan 0.000 0.548 266 Q N 0.000 119.891 119.800 0.151 0.000 2.652 266 Q HA 0.053 4.392 4.340 -0.001 0.000 0.211 266 Q C 1.316 177.363 176.000 0.078 0.000 0.858 266 Q CA 0.400 56.261 55.803 0.096 0.000 0.895 266 Q CB 0.434 29.207 28.738 0.060 0.000 1.194 266 Q HN 0.488 nan 8.270 nan 0.000 0.645 267 T N -0.645 113.949 114.554 0.066 0.000 2.649 267 T HA -0.029 4.320 4.350 -0.001 0.000 0.337 267 T C 0.808 175.547 174.700 0.065 0.000 1.070 267 T CA 0.248 62.381 62.100 0.055 0.000 1.052 267 T CB 0.571 69.464 68.868 0.043 0.000 0.994 267 T HN 0.195 nan 8.240 nan 0.000 0.544 268 K N -0.302 120.126 120.400 0.047 0.000 2.242 268 K HA 0.042 4.361 4.320 -0.001 0.000 0.200 268 K C 2.388 179.001 176.600 0.022 0.000 1.050 268 K CA 0.605 56.914 56.287 0.038 0.000 0.981 268 K CB -0.072 32.447 32.500 0.031 0.000 0.795 268 K HN 0.836 nan 8.250 nan 0.000 0.477 269 E N 0.962 121.176 120.200 0.024 0.000 2.209 269 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 269 E C 1.651 178.266 176.600 0.024 0.000 0.993 269 E CA 1.637 58.045 56.400 0.014 0.000 0.819 269 E CB 0.197 29.907 29.700 0.016 0.000 0.745 269 E HN 0.254 nan 8.360 nan 0.000 0.477 270 S N -0.363 115.375 115.700 0.063 0.000 2.387 270 S HA -0.099 4.370 4.470 -0.001 0.000 0.221 270 S C 1.969 176.701 174.600 0.220 0.000 1.041 270 S CA 0.422 58.701 58.200 0.132 0.000 0.959 270 S CB -0.245 63.024 63.200 0.114 0.000 0.843 270 S HN 0.231 nan 8.310 nan 0.000 0.488 271 Q N 1.162 121.070 119.800 0.181 0.000 2.135 271 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 271 Q C 2.148 178.046 176.000 -0.170 0.000 0.981 271 Q CA 1.781 57.629 55.803 0.075 0.000 0.856 271 Q CB -0.249 28.519 28.738 0.049 0.000 0.902 271 Q HN 0.728 nan 8.270 nan 0.000 0.425 272 E N -0.324 119.718 120.200 -0.263 0.000 2.268 272 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 272 E C 1.668 178.035 176.600 -0.388 0.000 0.995 272 E CA 1.391 57.420 56.400 -0.619 0.000 0.836 272 E CB 0.193 29.703 29.700 -0.318 0.000 0.763 272 E HN 0.485 nan 8.360 nan 0.000 0.491 273 T N -1.475 113.004 114.554 -0.124 0.000 3.035 273 T HA -0.056 4.294 4.350 -0.001 0.000 0.268 273 T C 1.706 176.380 174.700 -0.042 0.000 1.109 273 T CA 0.499 62.573 62.100 -0.043 0.000 1.119 273 T CB -0.124 68.791 68.868 0.079 0.000 0.900 273 T HN 0.138 nan 8.240 nan 0.000 0.503 274 L N -0.312 120.931 121.223 0.033 0.000 2.418 274 L HA 0.144 4.484 4.340 -0.001 0.000 0.218 274 L C 2.618 179.573 176.870 0.142 0.000 1.125 274 L CA 0.679 55.626 54.840 0.178 0.000 0.835 274 L CB -0.702 41.404 42.059 0.078 0.000 0.953 274 L HN 0.396 nan 8.230 nan 0.000 0.454 275 H N 1.207 120.261 119.070 -0.027 0.000 2.352 275 H HA -0.211 4.345 4.556 -0.001 0.000 0.299 275 H C 2.207 177.468 175.328 -0.112 0.000 1.097 275 H CA 1.591 57.612 56.048 -0.044 0.000 1.311 275 H CB 0.092 29.832 29.762 -0.036 0.000 1.377 275 H HN 0.400 nan 8.280 nan 0.000 0.504 276 K N 0.685 121.014 120.400 -0.119 0.000 2.152 276 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 276 K C 1.396 177.839 176.600 -0.262 0.000 1.048 276 K CA 1.747 57.884 56.287 -0.251 0.000 0.933 276 K CB -0.309 31.958 32.500 -0.388 0.000 0.721 276 K HN 0.175 nan 8.250 nan 0.000 0.447 277 F N 1.929 121.848 119.950 -0.051 0.000 2.325 277 F HA 0.153 4.679 4.527 -0.001 0.000 0.299 277 F C 1.630 177.388 175.800 -0.070 0.000 1.090 277 F CA 0.196 58.136 58.000 -0.100 0.000 1.392 277 F CB -0.450 38.455 39.000 -0.159 0.000 1.053 277 F HN 0.082 nan 8.300 nan 0.000 0.521 278 A N -0.439 122.440 122.820 0.099 0.000 2.252 278 A HA 0.575 4.895 4.320 -0.001 0.000 0.305 278 A C 0.457 177.939 177.584 -0.170 0.000 1.097 278 A CA -0.459 51.577 52.037 -0.002 0.000 0.849 278 A CB 0.105 19.147 19.000 0.070 0.000 1.142 278 A HN 0.058 nan 8.150 nan 0.000 0.499 279 S N 0.023 115.461 115.700 -0.437 0.000 2.610 279 S HA 0.339 4.808 4.470 -0.001 0.000 0.273 279 S C -0.109 174.107 174.600 -0.640 0.000 1.274 279 S CA -0.476 57.275 58.200 -0.749 0.000 1.023 279 S CB 0.652 62.970 63.200 -1.471 0.000 0.962 279 S HN 0.541 nan 8.310 nan 0.000 0.523 280 K N 1.699 121.848 120.400 -0.418 0.000 2.118 280 K HA 0.444 4.763 4.320 -0.001 0.000 0.267 280 K C -2.627 173.929 176.600 -0.074 0.000 0.991 280 K CA -1.636 54.539 56.287 -0.186 0.000 0.916 280 K CB -0.008 32.414 32.500 -0.130 0.000 1.041 280 K HN 0.292 nan 8.250 nan 0.000 0.455 281 P HA 0.040 nan 4.420 nan 0.000 0.271 281 P C -0.105 177.249 177.300 0.089 0.000 1.216 281 P CA -0.110 63.013 63.100 0.037 0.000 0.776 281 P CB 1.047 32.774 31.700 0.045 0.000 0.881 282 A N 2.185 124.971 122.820 -0.057 0.000 2.067 282 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 282 A C 2.292 179.859 177.584 -0.027 0.000 1.158 282 A CA 1.799 53.785 52.037 -0.085 0.000 0.661 282 A CB -1.243 17.510 19.000 -0.412 0.000 0.801 282 A HN 0.554 nan 8.150 nan 0.000 0.452 283 S N -0.499 115.176 115.700 -0.041 0.000 2.402 283 S HA -0.249 4.221 4.470 -0.001 0.000 0.233 283 S C 1.923 176.538 174.600 0.024 0.000 1.030 283 S CA 2.083 60.278 58.200 -0.008 0.000 1.003 283 S CB -0.196 63.000 63.200 -0.007 0.000 0.813 283 S HN 0.657 nan 8.310 nan 0.000 0.477 284 E N -0.451 119.776 120.200 0.045 0.000 2.127 284 E HA 0.189 4.538 4.350 -0.001 0.000 0.191 284 E C 1.284 177.799 176.600 -0.142 0.000 0.964 284 E CA 0.798 57.157 56.400 -0.068 0.000 0.832 284 E CB -0.307 29.286 29.700 -0.178 0.000 0.790 284 E HN 0.629 nan 8.360 nan 0.000 0.465 285 F N -0.122 119.798 119.950 -0.050 0.000 2.780 285 F HA 0.193 4.719 4.527 -0.001 0.000 0.299 285 F C 0.253 176.071 175.800 0.031 0.000 1.146 285 F CA 0.047 57.963 58.000 -0.140 0.000 1.428 285 F CB 0.459 39.238 39.000 -0.368 0.000 1.115 285 F HN -0.199 nan 8.300 nan 0.000 0.583 286 V N 0.938 120.966 119.914 0.190 0.000 2.459 286 V HA 0.356 4.476 4.120 -0.001 0.000 0.295 286 V C -0.339 175.823 176.094 0.113 0.000 1.029 286 V CA -1.110 61.285 62.300 0.159 0.000 0.874 286 V CB 1.826 33.751 31.823 0.169 0.000 0.985 286 V HN -0.004 nan 8.190 nan 0.000 0.438 287 K N 5.382 125.828 120.400 0.078 0.000 2.579 287 K HA 0.576 4.896 4.320 -0.001 0.000 0.250 287 K C -0.971 175.604 176.600 -0.041 0.000 0.952 287 K CA -0.510 55.795 56.287 0.031 0.000 0.857 287 K CB 2.151 34.678 32.500 0.045 0.000 1.123 287 K HN 0.737 nan 8.250 nan 0.000 0.433 288 I N 0.856 121.396 120.570 -0.050 0.000 2.359 288 I HA 0.479 4.648 4.170 -0.001 0.000 0.294 288 I C -0.933 175.146 176.117 -0.062 0.000 0.987 288 I CA -0.665 60.578 61.300 -0.095 0.000 1.225 288 I CB 0.788 38.740 38.000 -0.079 0.000 1.366 288 I HN 0.360 nan 8.210 nan 0.000 0.466 289 L N 4.925 126.094 121.223 -0.090 0.000 2.334 289 L HA 0.456 4.796 4.340 -0.001 0.000 0.273 289 L C 0.641 177.462 176.870 -0.081 0.000 1.013 289 L CA -0.443 54.341 54.840 -0.094 0.000 0.816 289 L CB 1.613 43.579 42.059 -0.155 0.000 1.278 289 L HN 0.654 nan 8.230 nan 0.000 0.431 290 D N 0.086 120.452 120.400 -0.057 0.000 2.103 290 D HA -0.059 4.580 4.640 -0.001 0.000 0.199 290 D C 0.392 176.655 176.300 -0.061 0.000 0.978 290 D CA 1.238 55.217 54.000 -0.035 0.000 0.829 290 D CB 0.453 41.246 40.800 -0.012 0.000 0.981 290 D HN 0.702 nan 8.370 nan 0.000 0.464 291 T N -3.657 110.851 114.554 -0.077 0.000 2.883 291 T HA 0.306 4.655 4.350 -0.001 0.000 0.296 291 T C 0.501 175.134 174.700 -0.111 0.000 1.117 291 T CA -0.750 61.316 62.100 -0.057 0.000 1.006 291 T CB 0.578 69.471 68.868 0.042 0.000 1.191 291 T HN -0.116 nan 8.240 nan 0.000 0.508 292 F N 0.507 120.462 119.950 0.008 0.000 2.451 292 F HA 0.104 4.631 4.527 -0.000 0.000 0.299 292 F C 2.135 177.926 175.800 -0.015 0.000 1.101 292 F CA 0.669 58.665 58.000 -0.006 0.000 1.436 292 F CB -0.511 38.493 39.000 0.007 0.000 1.074 292 F HN 0.595 nan 8.300 nan 0.000 0.553 293 E N -0.081 120.211 120.200 0.153 0.000 2.511 293 E HA -0.115 4.235 4.350 -0.001 0.000 0.196 293 E C 1.637 178.266 176.600 0.049 0.000 1.066 293 E CA 0.373 56.828 56.400 0.092 0.000 0.871 293 E CB -0.128 29.617 29.700 0.075 0.000 0.863 293 E HN 0.241 nan 8.360 nan 0.000 0.520 294 K N 0.303 120.712 120.400 0.015 0.000 2.404 294 K HA 0.132 4.451 4.320 -0.001 0.000 0.194 294 K C 1.127 177.705 176.600 -0.036 0.000 1.023 294 K CA 0.022 56.302 56.287 -0.012 0.000 1.094 294 K CB 0.241 32.718 32.500 -0.039 0.000 0.841 294 K HN 0.128 nan 8.250 nan 0.000 0.523 295 L N 0.307 121.503 121.223 -0.045 0.000 2.179 295 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 295 L C 2.140 179.039 176.870 0.049 0.000 1.096 295 L CA 0.880 55.645 54.840 -0.125 0.000 0.779 295 L CB -0.062 41.888 42.059 -0.182 0.000 0.922 295 L HN 0.097 nan 8.230 nan 0.000 0.443 296 K N 0.176 120.637 120.400 0.101 0.000 2.097 296 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 296 K C 1.519 178.247 176.600 0.214 0.000 1.049 296 K CA 1.743 58.142 56.287 0.186 0.000 0.933 296 K CB -0.058 32.517 32.500 0.126 0.000 0.717 296 K HN 0.312 nan 8.250 nan 0.000 0.442 297 D N 1.035 121.503 120.400 0.114 0.000 2.097 297 D HA -0.183 4.456 4.640 -0.001 0.000 0.195 297 D C 1.760 178.112 176.300 0.087 0.000 0.989 297 D CA 0.778 54.825 54.000 0.078 0.000 0.827 297 D CB -0.139 40.681 40.800 0.034 0.000 0.966 297 D HN 0.065 nan 8.370 nan 0.000 0.456 298 L N -0.326 120.946 121.223 0.082 0.000 2.191 298 L HA -0.125 4.215 4.340 -0.001 0.000 0.212 298 L C 1.971 178.980 176.870 0.231 0.000 1.103 298 L CA 0.742 55.637 54.840 0.091 0.000 0.769 298 L CB -0.096 41.958 42.059 -0.007 0.000 0.908 298 L HN -0.020 nan 8.230 nan 0.000 0.438 299 F N 1.048 121.098 119.950 0.167 0.000 2.051 299 F HA -0.247 4.280 4.527 -0.000 0.000 0.296 299 F C 2.674 178.525 175.800 0.084 0.000 1.122 299 F CA 2.063 60.180 58.000 0.195 0.000 1.201 299 F CB -1.068 38.042 39.000 0.184 0.000 0.978 299 F HN 0.213 nan 8.300 nan 0.000 0.472 300 T N -2.285 112.220 114.554 -0.081 0.000 3.139 300 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 300 T C 1.459 176.083 174.700 -0.127 0.000 1.164 300 T CA 1.466 63.446 62.100 -0.200 0.000 1.075 300 T CB -0.593 68.234 68.868 -0.068 0.000 0.904 300 T HN 0.536 nan 8.240 nan 0.000 0.540 301 E N -0.028 120.135 120.200 -0.061 0.000 2.452 301 E HA 0.267 4.617 4.350 -0.001 0.000 0.197 301 E C 1.391 177.959 176.600 -0.054 0.000 1.022 301 E CA 0.041 56.417 56.400 -0.041 0.000 0.890 301 E CB 0.180 29.877 29.700 -0.005 0.000 0.918 301 E HN 0.507 nan 8.360 nan 0.000 0.496 302 L N 0.474 121.653 121.223 -0.074 0.000 2.640 302 L HA 0.116 4.456 4.340 -0.001 0.000 0.230 302 L C 1.642 178.427 176.870 -0.143 0.000 1.123 302 L CA 0.222 55.020 54.840 -0.070 0.000 0.900 302 L CB 0.337 42.400 42.059 0.005 0.000 1.146 302 L HN 0.000 nan 8.230 nan 0.000 0.484 303 Q N -0.195 119.472 119.800 -0.223 0.000 2.319 303 Q HA 0.076 4.416 4.340 -0.001 0.000 0.209 303 Q C 0.698 176.611 176.000 -0.144 0.000 0.884 303 Q CA 0.300 55.956 55.803 -0.245 0.000 0.938 303 Q CB 0.610 29.115 28.738 -0.387 0.000 1.098 303 Q HN 0.301 nan 8.270 nan 0.000 0.517 304 K N 0.185 120.519 120.400 -0.111 0.000 2.618 304 K HA 0.254 4.574 4.320 -0.001 0.000 0.207 304 K C -0.280 176.289 176.600 -0.052 0.000 1.058 304 K CA 0.031 56.275 56.287 -0.072 0.000 1.086 304 K CB 0.795 33.258 32.500 -0.061 0.000 0.827 304 K HN -0.086 nan 8.250 nan 0.000 0.481 305 K N 0.577 120.945 120.400 -0.053 0.000 2.279 305 K HA 0.511 4.831 4.320 -0.001 0.000 0.238 305 K C -0.511 176.073 176.600 -0.026 0.000 1.084 305 K CA -0.989 55.276 56.287 -0.036 0.000 0.885 305 K CB 1.339 33.817 32.500 -0.036 0.000 1.319 305 K HN -0.061 nan 8.250 nan 0.000 0.494 306 I N 0.000 120.562 120.570 -0.014 0.000 2.984 306 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 306 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 306 I CB 0.000 38.000 38.000 0.000 0.000 1.214 306 I HN 0.000 nan 8.210 nan 0.000 0.494