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 3e2m_1_A DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KWKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY VI 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 3.990 3.960 0.050 0.000 0.244 128 G C 0.000 174.829 174.900 -0.118 0.000 0.946 128 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 129 N N 0.872 119.498 118.700 -0.123 0.000 2.518 129 N HA 0.461 5.231 4.740 0.050 0.000 0.266 129 N C -0.562 174.813 175.510 -0.224 0.000 1.196 129 N CA 0.221 53.175 53.050 -0.160 0.000 0.947 129 N CB 2.079 40.491 38.487 -0.125 0.000 1.098 129 N HN 0.106 nan 8.380 nan 0.000 0.450 130 V N 2.165 121.879 119.914 -0.334 0.000 2.378 130 V HA 0.173 4.323 4.120 0.050 0.000 0.288 130 V C -0.601 175.334 176.094 -0.265 0.000 1.016 130 V CA -0.821 61.254 62.300 -0.376 0.000 0.840 130 V CB 1.520 32.901 31.823 -0.738 0.000 0.994 130 V HN 0.469 nan 8.190 nan 0.000 0.431 131 D N 4.699 125.019 120.400 -0.132 0.000 2.359 131 D HA 0.493 5.163 4.640 0.050 0.000 0.230 131 D C -0.512 175.966 176.300 0.297 0.000 1.118 131 D CA 0.122 54.117 54.000 -0.008 0.000 0.844 131 D CB 1.875 42.570 40.800 -0.175 0.000 1.059 131 D HN 0.410 nan 8.370 nan 0.000 0.493 132 L N 2.927 124.342 121.223 0.321 0.000 2.349 132 L HA 0.476 4.846 4.340 0.050 0.000 0.278 132 L C -1.284 175.694 176.870 0.180 0.000 0.996 132 L CA -0.732 54.258 54.840 0.250 0.000 0.825 132 L CB 1.490 43.644 42.059 0.158 0.000 1.243 132 L HN 0.039 nan 8.230 nan 0.000 0.412 133 V N 4.879 124.846 119.914 0.087 0.000 2.427 133 V HA 0.357 4.507 4.120 0.050 0.000 0.286 133 V C -0.340 175.699 176.094 -0.091 0.000 1.034 133 V CA -0.329 61.926 62.300 -0.075 0.000 0.893 133 V CB 1.303 33.029 31.823 -0.163 0.000 0.982 133 V HN 0.484 nan 8.190 nan 0.000 0.452 134 F N 5.061 125.059 119.950 0.079 0.000 2.421 134 F HA 0.421 4.978 4.527 0.050 0.000 0.358 134 F C 0.044 175.987 175.800 0.237 0.000 1.115 134 F CA -0.321 57.776 58.000 0.162 0.000 1.160 134 F CB 1.120 40.190 39.000 0.117 0.000 1.123 134 F HN 0.294 nan 8.300 nan 0.000 0.508 135 L N 7.710 129.166 121.223 0.389 0.000 2.287 135 L HA 0.445 4.814 4.340 0.050 0.000 0.280 135 L C -0.836 176.369 176.870 0.558 0.000 1.055 135 L CA -0.670 54.385 54.840 0.358 0.000 0.863 135 L CB -0.515 41.625 42.059 0.135 0.000 1.245 135 L HN 0.386 nan 8.230 nan 0.000 0.432 136 F N 1.282 121.482 119.950 0.416 0.000 2.480 136 F HA 0.577 5.123 4.527 0.032 0.000 0.329 136 F C 0.050 175.902 175.800 0.086 0.000 1.091 136 F CA -1.051 57.131 58.000 0.305 0.000 0.972 136 F CB 0.750 39.839 39.000 0.147 0.000 1.150 136 F HN 0.341 nan 8.300 nan 0.000 0.467 137 D N 1.794 122.198 120.400 0.006 0.000 2.351 137 D HA 0.259 4.929 4.640 0.050 0.000 0.251 137 D C 0.440 176.670 176.300 -0.116 0.000 1.137 137 D CA 0.126 53.820 54.000 -0.510 0.000 0.879 137 D CB 1.720 42.454 40.800 -0.110 0.000 1.181 137 D HN 0.935 nan 8.370 nan 0.000 0.448 138 G N 1.960 110.592 108.800 -0.280 0.000 3.993 138 G HA2 0.106 4.096 3.960 0.050 0.000 0.294 138 G HA3 0.106 4.096 3.960 0.050 0.000 0.294 138 G C 0.446 175.377 174.900 0.052 0.000 1.043 138 G CA -0.148 44.955 45.100 0.004 0.000 0.839 138 G HN 0.483 nan 8.290 nan 0.000 0.516 139 S N -0.619 115.063 115.700 -0.029 0.000 2.580 139 S HA 0.110 4.610 4.470 0.050 0.000 0.266 139 S C 1.715 176.293 174.600 -0.036 0.000 1.354 139 S CA -0.184 57.983 58.200 -0.056 0.000 1.008 139 S CB 1.102 64.261 63.200 -0.068 0.000 0.898 139 S HN 0.223 nan 8.310 nan 0.000 0.555 140 M N 1.785 121.305 119.600 -0.134 0.000 2.202 140 M HA -0.155 4.355 4.480 0.050 0.000 0.262 140 M C 2.055 178.313 176.300 -0.070 0.000 1.063 140 M CA 2.271 57.471 55.300 -0.168 0.000 1.097 140 M CB -0.815 31.702 32.600 -0.138 0.000 1.382 140 M HN 0.974 nan 8.290 nan 0.000 0.413 141 S N 0.691 116.369 115.700 -0.036 0.000 2.442 141 S HA -0.051 4.449 4.470 0.050 0.000 0.236 141 S C 0.837 175.450 174.600 0.022 0.000 1.007 141 S CA 0.315 58.509 58.200 -0.010 0.000 0.965 141 S CB -0.988 62.155 63.200 -0.095 0.000 0.773 141 S HN 0.561 nan 8.310 nan 0.000 0.504 142 L N 2.893 124.148 121.223 0.053 0.000 2.418 142 L HA 0.206 4.576 4.340 0.050 0.000 0.274 142 L C 0.562 177.458 176.870 0.043 0.000 1.135 142 L CA -0.457 54.398 54.840 0.025 0.000 0.870 142 L CB 0.447 42.526 42.059 0.033 0.000 1.154 142 L HN 0.289 nan 8.230 nan 0.000 0.462 143 Q N 4.507 124.270 119.800 -0.062 0.000 2.417 143 Q HA 0.117 4.487 4.340 0.050 0.000 0.241 143 Q C -1.535 174.445 176.000 -0.033 0.000 1.008 143 Q CA -1.658 54.121 55.803 -0.040 0.000 0.901 143 Q CB 0.411 29.113 28.738 -0.061 0.000 1.259 143 Q HN 0.338 nan 8.270 nan 0.000 0.489 144 P HA -0.214 nan 4.420 nan 0.000 0.216 144 P C 0.843 178.150 177.300 0.012 0.000 1.150 144 P CA 1.659 64.787 63.100 0.047 0.000 0.843 144 P CB 0.146 31.870 31.700 0.040 0.000 0.787 145 D N -0.120 120.254 120.400 -0.043 0.000 2.183 145 D HA -0.163 4.507 4.640 0.050 0.000 0.203 145 D C 1.481 177.696 176.300 -0.141 0.000 0.969 145 D CA 1.063 55.024 54.000 -0.065 0.000 0.842 145 D CB -0.652 40.118 40.800 -0.050 0.000 0.957 145 D HN 0.240 nan 8.370 nan 0.000 0.484 146 E N -0.215 119.813 120.200 -0.287 0.000 2.072 146 E HA -0.119 4.261 4.350 0.050 0.000 0.191 146 E C 1.919 178.267 176.600 -0.420 0.000 0.985 146 E CA 0.676 56.663 56.400 -0.688 0.000 0.801 146 E CB -0.363 28.523 29.700 -1.358 0.000 0.750 146 E HN 0.217 nan 8.360 nan 0.000 0.452 147 F N 2.143 121.853 119.950 -0.399 0.000 2.126 147 F HA -0.249 4.300 4.527 0.036 0.000 0.299 147 F C 2.501 178.184 175.800 -0.195 0.000 1.096 147 F CA 1.684 59.495 58.000 -0.315 0.000 1.255 147 F CB -0.175 38.519 39.000 -0.510 0.000 0.997 147 F HN -0.072 nan 8.300 nan 0.000 0.479 148 Q N 0.905 120.615 119.800 -0.151 0.000 2.096 148 Q HA -0.214 4.156 4.340 0.050 0.000 0.204 148 Q C 2.089 177.967 176.000 -0.204 0.000 0.982 148 Q CA 1.989 57.679 55.803 -0.189 0.000 0.850 148 Q CB -0.317 28.373 28.738 -0.079 0.000 0.901 148 Q HN 0.414 nan 8.270 nan 0.000 0.422 149 K N -0.644 119.678 120.400 -0.129 0.000 2.155 149 K HA -0.020 4.330 4.320 0.050 0.000 0.203 149 K C 2.001 178.577 176.600 -0.039 0.000 1.052 149 K CA 1.083 57.341 56.287 -0.048 0.000 0.948 149 K CB -0.070 32.461 32.500 0.051 0.000 0.728 149 K HN 0.252 nan 8.250 nan 0.000 0.448 150 I N 1.026 121.547 120.570 -0.082 0.000 2.202 150 I HA -0.295 3.905 4.170 0.050 0.000 0.242 150 I C 2.029 177.970 176.117 -0.294 0.000 1.091 150 I CA 1.237 62.474 61.300 -0.105 0.000 1.368 150 I CB -0.317 37.624 38.000 -0.098 0.000 1.058 150 I HN 0.087 nan 8.210 nan 0.000 0.410 151 L N 0.307 121.230 121.223 -0.500 0.000 2.079 151 L HA -0.247 4.123 4.340 0.050 0.000 0.210 151 L C 2.091 178.718 176.870 -0.404 0.000 1.081 151 L CA 1.254 55.753 54.840 -0.568 0.000 0.752 151 L CB -0.781 40.936 42.059 -0.570 0.000 0.896 151 L HN 0.303 nan 8.230 nan 0.000 0.433 152 D N -0.421 119.809 120.400 -0.282 0.000 2.149 152 D HA -0.167 4.503 4.640 0.050 0.000 0.201 152 D C 1.914 178.051 176.300 -0.271 0.000 0.972 152 D CA 0.939 54.794 54.000 -0.243 0.000 0.835 152 D CB -0.166 40.538 40.800 -0.160 0.000 0.966 152 D HN 0.188 nan 8.370 nan 0.000 0.476 153 F N 1.556 121.295 119.950 -0.352 0.000 2.069 153 F HA -0.197 4.359 4.527 0.048 0.000 0.298 153 F C 2.342 177.841 175.800 -0.500 0.000 1.113 153 F CA 1.435 59.206 58.000 -0.381 0.000 1.214 153 F CB -0.325 38.542 39.000 -0.222 0.000 0.978 153 F HN -0.172 nan 8.300 nan 0.000 0.474 154 M N 0.074 119.311 119.600 -0.606 0.000 2.108 154 M HA -0.253 4.257 4.480 0.050 0.000 0.261 154 M C 2.116 177.853 176.300 -0.938 0.000 1.066 154 M CA 1.883 56.523 55.300 -1.100 0.000 1.107 154 M CB -0.523 31.330 32.600 -1.244 0.000 1.356 154 M HN 0.076 nan 8.290 nan 0.000 0.406 155 K N 0.069 120.070 120.400 -0.665 0.000 2.062 155 K HA -0.120 4.230 4.320 0.050 0.000 0.205 155 K C 1.539 177.830 176.600 -0.516 0.000 1.051 155 K CA 1.142 57.121 56.287 -0.514 0.000 0.941 155 K CB -0.221 32.051 32.500 -0.380 0.000 0.719 155 K HN 0.283 nan 8.250 nan 0.000 0.440 156 D N 0.794 120.807 120.400 -0.645 0.000 2.123 156 D HA -0.148 4.522 4.640 0.050 0.000 0.196 156 D C 2.009 177.837 176.300 -0.787 0.000 0.992 156 D CA 1.024 54.516 54.000 -0.847 0.000 0.833 156 D CB -0.287 39.622 40.800 -1.485 0.000 0.954 156 D HN -0.066 nan 8.370 nan 0.000 0.455 157 V N 0.998 120.420 119.914 -0.820 0.000 2.270 157 V HA -0.247 3.902 4.120 0.050 0.000 0.245 157 V C 2.583 178.461 176.094 -0.360 0.000 1.043 157 V CA 1.466 63.494 62.300 -0.454 0.000 1.014 157 V CB -0.440 31.133 31.823 -0.417 0.000 0.645 157 V HN 0.190 nan 8.190 nan 0.000 0.447 158 M N -0.580 118.681 119.600 -0.566 0.000 2.108 158 M HA -0.226 4.284 4.480 0.050 0.000 0.261 158 M C 2.300 178.462 176.300 -0.229 0.000 1.066 158 M CA 1.895 56.772 55.300 -0.704 0.000 1.107 158 M CB -0.592 31.474 32.600 -0.890 0.000 1.356 158 M HN 0.214 nan 8.290 nan 0.000 0.406 159 K N 0.175 120.462 120.400 -0.187 0.000 2.103 159 K HA -0.209 4.141 4.320 0.050 0.000 0.207 159 K C 2.043 178.645 176.600 0.003 0.000 1.048 159 K CA 1.274 57.524 56.287 -0.062 0.000 0.930 159 K CB -0.153 32.288 32.500 -0.099 0.000 0.716 159 K HN 0.020 nan 8.250 nan 0.000 0.444 160 K N 1.044 121.445 120.400 0.002 0.000 2.228 160 K HA 0.002 4.351 4.320 0.050 0.000 0.202 160 K C 1.127 177.752 176.600 0.041 0.000 1.051 160 K CA 0.886 57.205 56.287 0.052 0.000 0.960 160 K CB 0.257 32.837 32.500 0.133 0.000 0.743 160 K HN 0.033 nan 8.250 nan 0.000 0.458 161 L N 1.415 122.666 121.223 0.047 0.000 2.791 161 L HA 0.224 4.594 4.340 0.050 0.000 0.239 161 L C -0.011 177.023 176.870 0.274 0.000 1.203 161 L CA -0.522 54.378 54.840 0.100 0.000 1.002 161 L CB 0.107 42.146 42.059 -0.034 0.000 1.295 161 L HN 0.056 nan 8.230 nan 0.000 0.504 162 S N -0.637 115.206 115.700 0.240 0.000 2.572 162 S HA 0.100 4.600 4.470 0.050 0.000 0.279 162 S C 0.865 175.595 174.600 0.215 0.000 1.341 162 S CA -0.483 57.889 58.200 0.288 0.000 1.043 162 S CB 0.544 63.856 63.200 0.187 0.000 0.887 162 S HN 0.497 nan 8.310 nan 0.000 0.516 163 N N -0.253 118.576 118.700 0.214 0.000 2.747 163 N HA -0.155 4.615 4.740 0.050 0.000 0.249 163 N C 0.208 175.811 175.510 0.154 0.000 1.107 163 N CA 1.480 54.619 53.050 0.147 0.000 0.707 163 N CB -2.354 36.192 38.487 0.098 0.000 1.054 163 N HN 1.076 nan 8.380 nan 0.000 0.555 164 T N -5.289 109.393 114.554 0.212 0.000 2.768 164 T HA 0.517 4.897 4.350 0.050 0.000 0.268 164 T C 1.104 175.915 174.700 0.185 0.000 0.969 164 T CA -0.224 62.004 62.100 0.214 0.000 1.008 164 T CB 1.310 70.364 68.868 0.310 0.000 1.371 164 T HN -0.119 nan 8.240 nan 0.000 0.587 165 S N -0.456 115.331 115.700 0.144 0.000 2.603 165 S HA 0.187 4.687 4.470 0.050 0.000 0.220 165 S C -0.391 174.160 174.600 -0.082 0.000 0.967 165 S CA -0.103 58.104 58.200 0.012 0.000 0.920 165 S CB -0.734 62.430 63.200 -0.061 0.000 0.773 165 S HN 0.531 nan 8.310 nan 0.000 0.529 166 Y N 2.247 122.503 120.300 -0.073 0.000 2.335 166 Y HA 0.411 4.990 4.550 0.048 0.000 0.331 166 Y C 0.717 176.364 175.900 -0.422 0.000 1.094 166 Y CA -0.255 57.662 58.100 -0.306 0.000 1.253 166 Y CB 0.455 38.696 38.460 -0.366 0.000 1.203 166 Y HN 0.103 nan 8.280 nan 0.000 0.508 167 Q N 2.787 122.365 119.800 -0.370 0.000 2.372 167 Q HA 0.567 4.936 4.340 0.050 0.000 0.273 167 Q C -1.658 174.179 176.000 -0.272 0.000 1.078 167 Q CA -0.811 54.875 55.803 -0.195 0.000 0.806 167 Q CB 2.291 31.158 28.738 0.215 0.000 1.332 167 Q HN 0.548 nan 8.270 nan 0.000 0.435 168 F N 0.415 120.443 119.950 0.130 0.000 2.546 168 F HA 0.841 5.396 4.527 0.047 0.000 0.320 168 F C -0.015 175.647 175.800 -0.229 0.000 1.076 168 F CA -0.940 57.073 58.000 0.023 0.000 0.928 168 F CB 1.839 40.799 39.000 -0.066 0.000 1.189 168 F HN 0.513 nan 8.300 nan 0.000 0.465 169 A N 1.253 123.785 122.820 -0.479 0.000 2.435 169 A HA 0.951 5.301 4.320 0.050 0.000 0.304 169 A C -1.484 175.700 177.584 -0.666 0.000 1.064 169 A CA -0.730 50.730 52.037 -0.962 0.000 0.727 169 A CB 1.413 19.522 19.000 -1.485 0.000 1.284 169 A HN 1.043 nan 8.150 nan 0.000 0.415 170 A N 0.718 122.958 122.820 -0.967 0.000 2.371 170 A HA 0.738 5.088 4.320 0.050 0.000 0.311 170 A C -1.212 176.346 177.584 -0.043 0.000 1.068 170 A CA -0.503 51.357 52.037 -0.295 0.000 0.744 170 A CB 1.453 20.335 19.000 -0.197 0.000 1.239 170 A HN 1.425 nan 8.150 nan 0.000 0.435 171 V N 2.518 122.549 119.914 0.195 0.000 2.569 171 V HA 0.349 4.498 4.120 0.050 0.000 0.301 171 V C -0.190 175.845 176.094 -0.099 0.000 1.044 171 V CA -0.509 61.861 62.300 0.116 0.000 0.874 171 V CB 1.545 33.457 31.823 0.148 0.000 1.002 171 V HN 0.997 nan 8.190 nan 0.000 0.424 172 Q N 3.974 123.569 119.800 -0.342 0.000 2.261 172 Q HA 0.597 4.967 4.340 0.050 0.000 0.252 172 Q C -1.363 174.552 176.000 -0.142 0.000 0.915 172 Q CA -0.464 54.895 55.803 -0.739 0.000 0.915 172 Q CB 1.327 29.729 28.738 -0.560 0.000 1.204 172 Q HN 0.741 nan 8.270 nan 0.000 0.421 173 F N 1.078 120.894 119.950 -0.222 0.000 2.547 173 F HA 0.650 5.206 4.527 0.047 0.000 0.316 173 F C -0.433 175.353 175.800 -0.023 0.000 1.121 173 F CA -0.665 57.338 58.000 0.005 0.000 0.911 173 F CB 1.738 40.833 39.000 0.159 0.000 1.179 173 F HN 0.432 nan 8.300 nan 0.000 0.443 174 S N 1.679 117.326 115.700 -0.087 0.000 3.385 174 S HA 0.212 4.712 4.470 0.050 0.000 0.176 174 S C 1.266 175.856 174.600 -0.017 0.000 0.851 174 S CA 0.719 58.840 58.200 -0.131 0.000 1.039 174 S CB 0.300 63.397 63.200 -0.172 0.000 1.241 174 S HN 0.787 nan 8.310 nan 0.000 0.859 175 T N 1.081 115.564 114.554 -0.119 0.000 2.894 175 T HA 0.269 4.648 4.350 0.050 0.000 0.258 175 T C 0.963 175.414 174.700 -0.414 0.000 1.043 175 T CA 0.833 62.840 62.100 -0.155 0.000 1.141 175 T CB -0.071 68.718 68.868 -0.131 0.000 0.873 175 T HN 0.325 nan 8.240 nan 0.000 0.449 176 S N -0.695 114.706 115.700 -0.499 0.000 2.768 176 S HA 0.675 5.175 4.470 0.050 0.000 0.300 176 S C -1.732 172.338 174.600 -0.883 0.000 1.122 176 S CA -0.867 56.830 58.200 -0.838 0.000 0.995 176 S CB 0.550 63.490 63.200 -0.432 0.000 1.195 176 S HN 0.320 nan 8.310 nan 0.000 0.547 177 Y N 0.252 120.401 120.300 -0.252 0.000 2.477 177 Y HA 0.634 5.212 4.550 0.046 0.000 0.347 177 Y C -0.039 175.612 175.900 -0.414 0.000 0.981 177 Y CA -0.925 56.931 58.100 -0.408 0.000 1.033 177 Y CB 1.663 39.619 38.460 -0.840 0.000 1.245 177 Y HN 0.458 nan 8.280 nan 0.000 0.455 178 K N 1.161 121.506 120.400 -0.093 0.000 2.535 178 K HA 0.395 4.745 4.320 0.050 0.000 0.250 178 K C -1.466 175.208 176.600 0.124 0.000 0.948 178 K CA -0.564 55.729 56.287 0.010 0.000 0.796 178 K CB 1.884 34.395 32.500 0.019 0.000 1.216 178 K HN 0.745 nan 8.250 nan 0.000 0.432 179 T N 4.024 118.703 114.554 0.207 0.000 2.739 179 T HA 0.082 4.461 4.350 0.050 0.000 0.298 179 T C 0.990 175.770 174.700 0.133 0.000 0.929 179 T CA -0.346 61.849 62.100 0.159 0.000 1.014 179 T CB 0.805 69.758 68.868 0.141 0.000 0.914 179 T HN 0.469 nan 8.240 nan 0.000 0.509 180 E N 2.409 122.693 120.200 0.140 0.000 2.072 180 E HA 0.028 4.408 4.350 0.050 0.000 0.190 180 E C 0.446 177.242 176.600 0.327 0.000 0.982 180 E CA 0.972 57.517 56.400 0.242 0.000 0.803 180 E CB 0.128 30.035 29.700 0.345 0.000 0.755 180 E HN 0.765 nan 8.360 nan 0.000 0.453 181 F N 0.249 120.280 119.950 0.135 0.000 2.645 181 F HA 0.451 4.989 4.527 0.020 0.000 0.310 181 F C -1.101 174.717 175.800 0.030 0.000 1.102 181 F CA -1.577 56.491 58.000 0.114 0.000 0.952 181 F CB 1.137 40.229 39.000 0.153 0.000 1.326 181 F HN -0.261 nan 8.300 nan 0.000 0.456 182 D N 0.879 121.362 120.400 0.140 0.000 2.569 182 D HA 0.373 5.043 4.640 0.050 0.000 0.266 182 D C 0.464 176.792 176.300 0.047 0.000 1.164 182 D CA -0.620 53.321 54.000 -0.098 0.000 1.071 182 D CB 0.408 41.207 40.800 -0.003 0.000 1.183 182 D HN 0.411 nan 8.370 nan 0.000 0.613 183 F N -0.401 119.633 119.950 0.140 0.000 2.171 183 F HA -0.097 4.467 4.527 0.061 0.000 0.300 183 F C 2.589 178.514 175.800 0.208 0.000 1.090 183 F CA 1.163 59.282 58.000 0.197 0.000 1.293 183 F CB -0.459 38.593 39.000 0.087 0.000 1.013 183 F HN 0.188 nan 8.300 nan 0.000 0.486 184 S N -0.358 115.517 115.700 0.292 0.000 2.402 184 S HA -0.155 4.345 4.470 0.050 0.000 0.229 184 S C 1.567 176.186 174.600 0.031 0.000 1.021 184 S CA 1.203 59.482 58.200 0.131 0.000 0.974 184 S CB -0.301 62.947 63.200 0.080 0.000 0.800 184 S HN 0.333 nan 8.310 nan 0.000 0.484 185 D N 0.259 120.733 120.400 0.123 0.000 2.117 185 D HA -0.093 4.577 4.640 0.050 0.000 0.197 185 D C 1.593 177.932 176.300 0.065 0.000 0.987 185 D CA 0.962 55.003 54.000 0.069 0.000 0.829 185 D CB -0.349 40.649 40.800 0.330 0.000 0.961 185 D HN 0.464 nan 8.370 nan 0.000 0.460 186 Y N 1.697 122.108 120.300 0.184 0.000 2.200 186 Y HA -0.196 4.379 4.550 0.042 0.000 0.290 186 Y C 2.201 178.168 175.900 0.111 0.000 1.137 186 Y CA 1.013 59.226 58.100 0.188 0.000 1.163 186 Y CB -0.345 38.369 38.460 0.424 0.000 0.988 186 Y HN -0.218 nan 8.280 nan 0.000 0.518 187 V N 0.906 120.816 119.914 -0.007 0.000 2.332 187 V HA -0.318 3.832 4.120 0.050 0.000 0.248 187 V C 2.440 178.390 176.094 -0.241 0.000 1.055 187 V CA 2.395 64.622 62.300 -0.121 0.000 1.038 187 V CB -0.677 31.144 31.823 -0.002 0.000 0.651 187 V HN 0.332 nan 8.190 nan 0.000 0.450 188 K N -1.507 118.673 120.400 -0.367 0.000 2.103 188 K HA -0.145 4.205 4.320 0.050 0.000 0.204 188 K C 1.947 178.284 176.600 -0.439 0.000 1.052 188 K CA 1.709 57.623 56.287 -0.622 0.000 0.945 188 K CB -0.071 31.740 32.500 -1.149 0.000 0.722 188 K HN 0.634 nan 8.250 nan 0.000 0.443 189 W N -0.064 121.171 121.300 -0.108 0.000 2.777 189 W HA 0.204 4.883 4.660 0.032 0.000 0.260 189 W C 0.190 176.590 176.519 -0.199 0.000 1.194 189 W CA -0.712 56.558 57.345 -0.126 0.000 1.447 189 W CB 0.566 29.966 29.460 -0.099 0.000 1.009 189 W HN -0.183 nan 8.180 nan 0.000 0.613 190 K N 1.351 121.644 120.400 -0.177 0.000 3.035 190 K HA -0.248 4.102 4.320 0.050 0.000 0.262 190 K C -0.917 175.635 176.600 -0.080 0.000 1.024 190 K CA 1.105 57.172 56.287 -0.367 0.000 0.748 190 K CB -1.339 30.994 32.500 -0.278 0.000 1.247 190 K HN 0.067 nan 8.250 nan 0.000 0.482 191 D N -1.001 119.388 120.400 -0.017 0.000 2.405 191 D HA 0.215 4.885 4.640 0.050 0.000 0.264 191 D C -1.998 174.243 176.300 -0.099 0.000 1.240 191 D CA -2.344 51.634 54.000 -0.036 0.000 0.893 191 D CB 1.306 42.081 40.800 -0.041 0.000 1.198 191 D HN -0.211 nan 8.370 nan 0.000 0.514 192 P HA -0.147 nan 4.420 nan 0.000 0.216 192 P C 0.930 178.095 177.300 -0.225 0.000 1.154 192 P CA 1.008 63.978 63.100 -0.218 0.000 0.865 192 P CB 0.462 32.036 31.700 -0.210 0.000 0.789 193 D N -0.762 119.531 120.400 -0.178 0.000 2.106 193 D HA -0.177 4.493 4.640 0.050 0.000 0.191 193 D C 1.992 178.185 176.300 -0.179 0.000 0.997 193 D CA 1.938 55.835 54.000 -0.171 0.000 0.834 193 D CB -0.882 39.832 40.800 -0.142 0.000 0.956 193 D HN 0.093 nan 8.370 nan 0.000 0.448 194 A N 0.347 123.061 122.820 -0.177 0.000 1.968 194 A HA -0.049 4.301 4.320 0.050 0.000 0.217 194 A C 2.404 179.884 177.584 -0.173 0.000 1.169 194 A CA 0.642 52.564 52.037 -0.192 0.000 0.638 194 A CB -0.644 18.233 19.000 -0.206 0.000 0.812 194 A HN 0.202 nan 8.150 nan 0.000 0.446 195 L N -1.156 119.946 121.223 -0.202 0.000 2.275 195 L HA -0.016 4.354 4.340 0.050 0.000 0.215 195 L C 1.792 178.615 176.870 -0.079 0.000 1.119 195 L CA 0.709 55.405 54.840 -0.240 0.000 0.790 195 L CB -0.141 41.462 42.059 -0.760 0.000 0.919 195 L HN 0.335 nan 8.230 nan 0.000 0.443 196 L N -1.370 119.796 121.223 -0.094 0.000 2.858 196 L HA 0.068 4.438 4.340 0.050 0.000 0.251 196 L C 2.094 178.944 176.870 -0.034 0.000 1.149 196 L CA -0.007 54.832 54.840 -0.000 0.000 0.955 196 L CB 0.079 42.089 42.059 -0.083 0.000 1.289 196 L HN 0.078 nan 8.230 nan 0.000 0.542 197 K N 0.205 120.530 120.400 -0.126 0.000 2.281 197 K HA -0.180 4.170 4.320 0.050 0.000 0.203 197 K C 0.959 177.443 176.600 -0.194 0.000 1.046 197 K CA 1.461 57.618 56.287 -0.218 0.000 0.938 197 K CB 0.011 32.291 32.500 -0.366 0.000 0.737 197 K HN 0.487 nan 8.250 nan 0.000 0.458 198 H N -0.898 118.202 119.070 0.051 0.000 2.542 198 H HA 0.165 4.773 4.556 0.087 0.000 0.283 198 H C -0.653 174.743 175.328 0.114 0.000 1.059 198 H CA -0.785 55.306 56.048 0.071 0.000 1.162 198 H CB 0.874 30.676 29.762 0.066 0.000 1.539 198 H HN -0.127 nan 8.280 nan 0.000 0.543 199 V N 2.604 122.660 119.914 0.236 0.000 2.585 199 V HA -0.001 4.149 4.120 0.050 0.000 0.296 199 V C 0.230 176.498 176.094 0.290 0.000 1.035 199 V CA 0.162 62.636 62.300 0.290 0.000 1.084 199 V CB 0.636 32.655 31.823 0.327 0.000 0.953 199 V HN 0.235 nan 8.190 nan 0.000 0.483 200 K N 3.715 124.270 120.400 0.258 0.000 2.323 200 K HA 0.336 4.686 4.320 0.050 0.000 0.259 200 K C -0.231 176.457 176.600 0.146 0.000 0.947 200 K CA -0.613 55.782 56.287 0.180 0.000 0.819 200 K CB 1.341 33.897 32.500 0.093 0.000 1.109 200 K HN 0.834 nan 8.250 nan 0.000 0.429 201 H N 3.479 122.453 119.070 -0.160 0.000 3.046 201 H HA 0.030 4.613 4.556 0.045 0.000 0.303 201 H C 0.851 175.960 175.328 -0.366 0.000 1.002 201 H CA 0.018 55.684 56.048 -0.638 0.000 1.460 201 H CB 0.658 29.814 29.762 -1.010 0.000 1.493 201 H HN 0.486 nan 8.280 nan 0.000 0.559 202 M N 4.389 123.881 119.600 -0.181 0.000 2.200 202 M HA -0.080 4.430 4.480 0.050 0.000 0.265 202 M C 0.978 177.071 176.300 -0.345 0.000 1.066 202 M CA 0.857 56.029 55.300 -0.213 0.000 1.127 202 M CB 0.189 32.699 32.600 -0.150 0.000 1.379 202 M HN 0.737 nan 8.290 nan 0.000 0.420 203 L N 0.431 121.302 121.223 -0.586 0.000 3.608 203 L HA -0.265 4.105 4.340 0.050 0.000 0.422 203 L C -0.182 176.512 176.870 -0.294 0.000 1.260 203 L CA -0.182 54.307 54.840 -0.585 0.000 0.889 203 L CB -1.951 39.763 42.059 -0.574 0.000 1.821 203 L HN 0.315 nan 8.230 nan 0.000 0.884 204 L N -2.174 118.919 121.223 -0.217 0.000 2.931 204 L HA 0.538 4.908 4.340 0.050 0.000 0.225 204 L C 0.810 177.620 176.870 -0.100 0.000 1.998 204 L CA -1.032 53.723 54.840 -0.142 0.000 2.541 204 L CB 0.233 42.213 42.059 -0.132 0.000 2.490 204 L HN -0.034 nan 8.230 nan 0.000 0.610 205 L N -0.752 120.430 121.223 -0.068 0.000 2.985 205 L HA 0.373 4.743 4.340 0.050 0.000 0.201 205 L C -0.245 176.630 176.870 0.007 0.000 1.291 205 L CA -0.149 54.679 54.840 -0.019 0.000 1.141 205 L CB 0.584 42.648 42.059 0.009 0.000 2.131 205 L HN 0.454 nan 8.230 nan 0.000 0.538 206 T N -0.068 114.542 114.554 0.093 0.000 3.542 206 T HA 0.203 4.582 4.350 0.050 0.000 0.276 206 T C -0.390 174.510 174.700 0.332 0.000 1.412 206 T CA -0.489 61.737 62.100 0.210 0.000 1.664 206 T CB -0.339 68.629 68.868 0.168 0.000 0.863 206 T HN 0.257 nan 8.240 nan 0.000 0.661 207 N N 2.066 120.992 118.700 0.376 0.000 3.050 207 N HA 0.097 4.867 4.740 0.050 0.000 0.289 207 N C 1.391 177.068 175.510 0.279 0.000 1.209 207 N CA -0.020 53.242 53.050 0.353 0.000 1.154 207 N CB 0.605 39.299 38.487 0.345 0.000 1.444 207 N HN 0.411 nan 8.380 nan 0.000 0.529 208 T N -0.528 114.064 114.554 0.063 0.000 2.720 208 T HA -0.119 4.261 4.350 0.050 0.000 0.268 208 T C 1.578 176.049 174.700 -0.380 0.000 1.037 208 T CA 1.094 62.908 62.100 -0.476 0.000 1.144 208 T CB -0.284 68.073 68.868 -0.853 0.000 0.864 208 T HN 0.333 nan 8.240 nan 0.000 0.444 209 F N 1.756 121.691 119.950 -0.026 0.000 2.069 209 F HA -0.023 4.534 4.527 0.049 0.000 0.298 209 F C 2.851 178.644 175.800 -0.012 0.000 1.113 209 F CA 1.409 59.476 58.000 0.112 0.000 1.214 209 F CB -1.000 38.115 39.000 0.193 0.000 0.978 209 F HN 0.251 nan 8.300 nan 0.000 0.474 210 G N -0.869 108.054 108.800 0.206 0.000 2.432 210 G HA2 -0.173 3.817 3.960 0.050 0.000 0.219 210 G HA3 -0.173 3.817 3.960 0.050 0.000 0.219 210 G C 1.804 176.381 174.900 -0.538 0.000 1.135 210 G CA 0.796 45.909 45.100 0.022 0.000 0.767 210 G HN 0.487 nan 8.290 nan 0.000 0.550 211 A N 0.894 123.352 122.820 -0.603 0.000 1.873 211 A HA 0.062 4.412 4.320 0.050 0.000 0.215 211 A C 2.383 179.730 177.584 -0.397 0.000 1.186 211 A CA 1.277 52.863 52.037 -0.751 0.000 0.616 211 A CB -0.372 18.207 19.000 -0.701 0.000 0.823 211 A HN 0.350 nan 8.150 nan 0.000 0.442 212 I N 0.181 120.564 120.570 -0.312 0.000 2.226 212 I HA -0.272 3.928 4.170 0.050 0.000 0.245 212 I C 2.191 178.271 176.117 -0.063 0.000 1.100 212 I CA 1.171 62.378 61.300 -0.155 0.000 1.374 212 I CB -0.456 37.469 38.000 -0.125 0.000 1.057 212 I HN 0.338 nan 8.210 nan 0.000 0.413 213 N N 0.184 118.853 118.700 -0.052 0.000 2.166 213 N HA -0.245 4.525 4.740 0.050 0.000 0.186 213 N C 1.888 177.392 175.510 -0.010 0.000 1.019 213 N CA 1.446 54.494 53.050 -0.002 0.000 0.856 213 N CB -0.328 38.184 38.487 0.041 0.000 0.993 213 N HN 0.421 nan 8.380 nan 0.000 0.426 214 Y N 1.788 121.949 120.300 -0.231 0.000 2.242 214 Y HA -0.122 4.454 4.550 0.043 0.000 0.291 214 Y C 2.239 178.083 175.900 -0.093 0.000 1.137 214 Y CA 1.002 58.986 58.100 -0.194 0.000 1.181 214 Y CB -0.281 37.945 38.460 -0.391 0.000 0.989 214 Y HN -0.232 nan 8.280 nan 0.000 0.527 215 V N 0.538 120.407 119.914 -0.075 0.000 2.270 215 V HA -0.318 3.832 4.120 0.050 0.000 0.245 215 V C 2.718 178.842 176.094 0.050 0.000 1.043 215 V CA 1.883 64.136 62.300 -0.078 0.000 1.014 215 V CB -1.581 30.255 31.823 0.022 0.000 0.645 215 V HN 0.560 nan 8.190 nan 0.000 0.447 216 A N 0.541 123.427 122.820 0.109 0.000 1.873 216 A HA -0.291 4.058 4.320 0.050 0.000 0.218 216 A C 2.486 180.122 177.584 0.087 0.000 1.193 216 A CA 3.157 55.282 52.037 0.146 0.000 0.629 216 A CB -1.028 18.006 19.000 0.058 0.000 0.826 216 A HN 0.654 nan 8.150 nan 0.000 0.447 217 T N -4.093 110.463 114.554 0.003 0.000 3.031 217 T HA 0.074 4.454 4.350 0.050 0.000 0.254 217 T C 1.375 176.033 174.700 -0.071 0.000 1.060 217 T CA 1.214 63.304 62.100 -0.016 0.000 1.135 217 T CB 0.022 68.888 68.868 -0.005 0.000 0.896 217 T HN 0.360 nan 8.240 nan 0.000 0.472 218 E N 0.418 120.488 120.200 -0.216 0.000 2.447 218 E HA 0.276 4.656 4.350 0.050 0.000 0.204 218 E C 2.055 178.461 176.600 -0.322 0.000 0.977 218 E CA 0.242 56.448 56.400 -0.324 0.000 0.950 218 E CB 0.606 29.955 29.700 -0.584 0.000 0.975 218 E HN 0.424 nan 8.360 nan 0.000 0.496 219 V N -0.052 119.679 119.914 -0.305 0.000 2.788 219 V HA 0.086 4.236 4.120 0.050 0.000 0.241 219 V C 0.686 176.733 176.094 -0.079 0.000 1.083 219 V CA 0.468 62.614 62.300 -0.258 0.000 1.103 219 V CB -0.077 31.517 31.823 -0.383 0.000 0.800 219 V HN 0.057 nan 8.190 nan 0.000 0.476 220 F N 2.296 122.285 119.950 0.066 0.000 2.652 220 F HA 0.431 4.993 4.527 0.058 0.000 0.352 220 F C 0.788 176.588 175.800 0.000 0.000 1.259 220 F CA 0.200 58.240 58.000 0.067 0.000 1.249 220 F CB -0.265 38.737 39.000 0.003 0.000 1.628 220 F HN -0.023 nan 8.300 nan 0.000 0.654 221 R N 0.696 121.281 120.500 0.141 0.000 2.725 221 R HA 0.207 4.576 4.340 0.050 0.000 0.277 221 R C 0.954 177.290 176.300 0.060 0.000 0.987 221 R CA -0.794 55.350 56.100 0.074 0.000 0.901 221 R CB 1.700 32.027 30.300 0.045 0.000 1.207 221 R HN 0.384 nan 8.270 nan 0.000 0.463 222 E N 1.248 121.465 120.200 0.030 0.000 2.097 222 E HA -0.306 4.074 4.350 0.050 0.000 0.196 222 E C 1.107 177.731 176.600 0.040 0.000 1.000 222 E CA 1.523 57.934 56.400 0.019 0.000 0.804 222 E CB 0.201 29.907 29.700 0.009 0.000 0.740 222 E HN 0.556 nan 8.360 nan 0.000 0.454 223 E N 0.308 120.534 120.200 0.044 0.000 2.171 223 E HA -0.187 4.193 4.350 0.050 0.000 0.197 223 E C 1.558 178.203 176.600 0.074 0.000 0.997 223 E CA 0.754 57.184 56.400 0.049 0.000 0.810 223 E CB 0.111 29.836 29.700 0.041 0.000 0.738 223 E HN 0.251 nan 8.360 nan 0.000 0.467 224 L N -1.081 120.205 121.223 0.105 0.000 2.607 224 L HA 0.235 4.605 4.340 0.050 0.000 0.228 224 L C 1.246 178.282 176.870 0.276 0.000 1.123 224 L CA 0.525 55.463 54.840 0.163 0.000 0.890 224 L CB 0.445 42.595 42.059 0.152 0.000 1.103 224 L HN 0.354 nan 8.230 nan 0.000 0.468 225 G N 0.559 109.469 108.800 0.185 0.000 2.144 225 G HA2 -0.217 3.773 3.960 0.050 0.000 0.218 225 G HA3 -0.217 3.773 3.960 0.050 0.000 0.218 225 G C 0.384 175.288 174.900 0.008 0.000 0.988 225 G CA -0.027 45.166 45.100 0.155 0.000 0.659 225 G HN 0.465 nan 8.290 nan 0.000 0.522 226 A N 0.193 122.951 122.820 -0.102 0.000 2.440 226 A HA 0.684 5.034 4.320 0.050 0.000 0.251 226 A C 0.765 178.224 177.584 -0.208 0.000 1.089 226 A CA 0.069 51.866 52.037 -0.400 0.000 0.779 226 A CB 0.224 19.095 19.000 -0.216 0.000 1.022 226 A HN 0.503 nan 8.150 nan 0.000 0.492 227 R N 3.310 123.666 120.500 -0.239 0.000 2.205 227 R HA 0.262 4.632 4.340 0.050 0.000 0.342 227 R C -2.059 174.166 176.300 -0.125 0.000 1.058 227 R CA -1.537 54.476 56.100 -0.144 0.000 0.904 227 R CB 0.644 30.862 30.300 -0.137 0.000 1.089 227 R HN 0.480 nan 8.270 nan 0.000 0.471 228 P HA -0.203 nan 4.420 nan 0.000 0.220 228 P C 0.170 177.415 177.300 -0.091 0.000 1.144 228 P CA 1.234 64.287 63.100 -0.079 0.000 0.800 228 P CB 0.247 31.914 31.700 -0.055 0.000 0.772 229 D N -1.617 118.729 120.400 -0.090 0.000 2.354 229 D HA 0.116 4.786 4.640 0.050 0.000 0.209 229 D C 0.901 177.139 176.300 -0.103 0.000 1.015 229 D CA -0.001 53.947 54.000 -0.087 0.000 0.867 229 D CB -0.906 39.852 40.800 -0.070 0.000 0.933 229 D HN 0.044 nan 8.370 nan 0.000 0.520 230 A N 0.576 123.321 122.820 -0.124 0.000 2.366 230 A HA 0.392 4.742 4.320 0.050 0.000 0.250 230 A C 0.459 177.953 177.584 -0.150 0.000 1.099 230 A CA -0.138 51.815 52.037 -0.140 0.000 0.794 230 A CB -0.040 18.862 19.000 -0.164 0.000 1.056 230 A HN 0.092 nan 8.150 nan 0.000 0.499 231 T N 1.994 116.460 114.554 -0.147 0.000 2.814 231 T HA 0.283 4.663 4.350 0.050 0.000 0.297 231 T C -0.024 174.584 174.700 -0.153 0.000 0.956 231 T CA 0.204 62.220 62.100 -0.141 0.000 1.123 231 T CB 0.104 68.904 68.868 -0.114 0.000 0.902 231 T HN 0.487 nan 8.240 nan 0.000 0.528 232 K N 2.662 122.936 120.400 -0.211 0.000 2.234 232 K HA 0.554 4.904 4.320 0.050 0.000 0.277 232 K C -0.824 175.714 176.600 -0.103 0.000 1.038 232 K CA -0.633 55.475 56.287 -0.297 0.000 0.888 232 K CB 1.298 33.302 32.500 -0.826 0.000 1.091 232 K HN 0.281 nan 8.250 nan 0.000 0.467 233 V N 4.181 124.163 119.914 0.113 0.000 2.604 233 V HA 0.372 4.522 4.120 0.050 0.000 0.305 233 V C -1.018 175.246 176.094 0.283 0.000 1.043 233 V CA -1.037 61.376 62.300 0.188 0.000 0.888 233 V CB 1.668 33.608 31.823 0.195 0.000 0.995 233 V HN 0.520 nan 8.190 nan 0.000 0.429 234 L N 6.074 127.441 121.223 0.239 0.000 2.349 234 L HA 0.644 5.014 4.340 0.050 0.000 0.278 234 L C -0.869 176.119 176.870 0.197 0.000 0.996 234 L CA -0.173 54.794 54.840 0.211 0.000 0.825 234 L CB 1.436 43.609 42.059 0.190 0.000 1.243 234 L HN 0.420 nan 8.230 nan 0.000 0.412 235 I N 6.810 127.446 120.570 0.110 0.000 2.328 235 I HA 0.350 4.550 4.170 0.050 0.000 0.287 235 I C -0.075 176.167 176.117 0.209 0.000 1.012 235 I CA -0.407 60.984 61.300 0.153 0.000 1.195 235 I CB 1.074 39.089 38.000 0.026 0.000 1.350 235 I HN 0.504 nan 8.210 nan 0.000 0.464 236 I N 7.270 127.963 120.570 0.205 0.000 2.321 236 I HA 0.394 4.594 4.170 0.050 0.000 0.291 236 I C -0.015 176.244 176.117 0.236 0.000 0.998 236 I CA -0.291 61.123 61.300 0.189 0.000 1.227 236 I CB 1.054 39.085 38.000 0.050 0.000 1.368 236 I HN 0.318 nan 8.210 nan 0.000 0.466 237 I N 5.581 126.350 120.570 0.331 0.000 2.382 237 I HA 0.447 4.647 4.170 0.050 0.000 0.286 237 I C -0.022 176.293 176.117 0.329 0.000 1.002 237 I CA -0.193 61.279 61.300 0.288 0.000 1.135 237 I CB 1.844 40.028 38.000 0.305 0.000 1.288 237 I HN 0.499 nan 8.210 nan 0.000 0.448 238 T N 2.892 117.604 114.554 0.263 0.000 2.883 238 T HA 0.275 4.655 4.350 0.050 0.000 0.301 238 T C -0.494 174.420 174.700 0.355 0.000 1.158 238 T CA -0.505 61.786 62.100 0.318 0.000 1.007 238 T CB 1.579 70.668 68.868 0.368 0.000 1.186 238 T HN 0.770 nan 8.240 nan 0.000 0.499 239 D N 0.867 121.470 120.400 0.338 0.000 2.513 239 D HA 0.327 4.997 4.640 0.050 0.000 0.222 239 D C 0.508 176.803 176.300 -0.009 0.000 1.210 239 D CA -0.201 53.984 54.000 0.309 0.000 0.825 239 D CB 0.360 41.361 40.800 0.335 0.000 1.037 239 D HN 0.731 nan 8.370 nan 0.000 0.506 240 G N -0.358 108.504 108.800 0.102 0.000 2.692 240 G HA2 0.406 4.396 3.960 0.050 0.000 0.291 240 G HA3 0.406 4.396 3.960 0.050 0.000 0.291 240 G C -1.097 173.912 174.900 0.182 0.000 1.423 240 G CA -0.807 44.210 45.100 -0.138 0.000 0.843 240 G HN 0.004 nan 8.290 nan 0.000 0.486 241 E N -0.205 120.059 120.200 0.106 0.000 2.392 241 E HA 0.453 4.832 4.350 0.050 0.000 0.259 241 E C 0.617 177.357 176.600 0.234 0.000 1.108 241 E CA -0.167 56.387 56.400 0.258 0.000 0.916 241 E CB 1.260 31.090 29.700 0.216 0.000 0.989 241 E HN 0.654 nan 8.360 nan 0.000 0.432 242 A N 1.225 124.222 122.820 0.296 0.000 2.477 242 A HA 0.069 4.419 4.320 0.050 0.000 0.246 242 A C 1.053 178.804 177.584 0.278 0.000 1.078 242 A CA 0.018 52.233 52.037 0.297 0.000 0.770 242 A CB 0.058 19.328 19.000 0.450 0.000 1.011 242 A HN 0.743 nan 8.150 nan 0.000 0.494 243 T N -1.049 113.647 114.554 0.236 0.000 3.065 243 T HA 0.133 4.513 4.350 0.050 0.000 0.252 243 T C 0.312 175.120 174.700 0.179 0.000 1.099 243 T CA 0.592 62.799 62.100 0.178 0.000 1.063 243 T CB -0.385 68.558 68.868 0.125 0.000 0.948 243 T HN 0.776 nan 8.240 nan 0.000 0.506 244 D N 1.564 122.115 120.400 0.252 0.000 2.616 244 D HA 0.660 5.330 4.640 0.050 0.000 0.260 244 D C -0.061 176.325 176.300 0.143 0.000 1.158 244 D CA -0.705 53.411 54.000 0.194 0.000 1.085 244 D CB 1.254 42.182 40.800 0.214 0.000 1.222 244 D HN 0.334 nan 8.370 nan 0.000 0.626 245 S N -3.215 112.389 115.700 -0.160 0.000 2.819 245 S HA 0.854 5.354 4.470 0.050 0.000 0.299 245 S C 0.369 174.425 174.600 -0.906 0.000 1.192 245 S CA -0.235 57.521 58.200 -0.740 0.000 0.847 245 S CB 1.295 64.279 63.200 -0.359 0.000 1.224 245 S HN 1.583 nan 8.310 nan 0.000 0.537 246 G N 0.936 109.182 108.800 -0.924 0.000 2.358 246 G HA2 0.203 4.193 3.960 0.050 0.000 0.198 246 G HA3 0.203 4.193 3.960 0.050 0.000 0.198 246 G C -1.258 173.432 174.900 -0.350 0.000 1.220 246 G CA -0.022 44.795 45.100 -0.472 0.000 1.187 246 G HN 1.821 nan 8.290 nan 0.000 0.544 247 N N -1.117 117.601 118.700 0.030 0.000 2.455 247 N HA 0.665 5.435 4.740 0.050 0.000 0.278 247 N C 0.048 175.742 175.510 0.307 0.000 1.291 247 N CA -0.436 52.751 53.050 0.229 0.000 0.780 247 N CB 1.663 40.204 38.487 0.090 0.000 1.520 247 N HN 1.457 nan 8.380 nan 0.000 0.486 248 I N -3.472 117.237 120.570 0.232 0.000 3.654 248 I HA 0.486 4.685 4.170 0.050 0.000 0.337 248 I C -0.313 175.842 176.117 0.062 0.000 1.568 248 I CA -0.450 60.937 61.300 0.145 0.000 1.115 248 I CB 0.263 38.329 38.000 0.110 0.000 1.300 248 I HN 0.284 nan 8.210 nan 0.000 0.471 249 D N 2.590 123.023 120.400 0.054 0.000 2.221 249 D HA -0.146 4.524 4.640 0.050 0.000 0.204 249 D C 2.203 178.505 176.300 0.003 0.000 0.982 249 D CA 1.647 55.657 54.000 0.018 0.000 0.857 249 D CB 0.324 41.134 40.800 0.016 0.000 0.934 249 D HN 0.645 nan 8.370 nan 0.000 0.475 250 A N 0.270 123.100 122.820 0.015 0.000 2.168 250 A HA 0.157 4.507 4.320 0.050 0.000 0.215 250 A C 1.939 179.515 177.584 -0.013 0.000 1.152 250 A CA 1.287 53.326 52.037 0.004 0.000 0.716 250 A CB -0.001 19.010 19.000 0.018 0.000 0.794 250 A HN 0.179 nan 8.150 nan 0.000 0.465 251 A N -1.312 121.499 122.820 -0.014 0.000 2.465 251 A HA 0.376 4.726 4.320 0.050 0.000 0.255 251 A C 1.524 179.064 177.584 -0.074 0.000 1.274 251 A CA 0.371 52.386 52.037 -0.037 0.000 0.920 251 A CB -0.114 18.881 19.000 -0.009 0.000 1.033 251 A HN 0.187 nan 8.150 nan 0.000 0.516 252 K N 0.682 121.039 120.400 -0.070 0.000 2.211 252 K HA -0.108 4.241 4.320 0.050 0.000 0.203 252 K C 1.008 177.540 176.600 -0.112 0.000 1.050 252 K CA 1.540 57.775 56.287 -0.086 0.000 0.945 252 K CB -0.251 32.210 32.500 -0.065 0.000 0.732 252 K HN 0.465 nan 8.250 nan 0.000 0.451 253 D N -0.867 119.460 120.400 -0.123 0.000 2.355 253 D HA 0.086 4.756 4.640 0.050 0.000 0.218 253 D C -0.354 175.832 176.300 -0.190 0.000 1.004 253 D CA 0.256 54.168 54.000 -0.147 0.000 0.880 253 D CB 0.283 40.993 40.800 -0.150 0.000 0.911 253 D HN 0.125 nan 8.370 nan 0.000 0.528 254 I N 1.250 121.701 120.570 -0.199 0.000 2.353 254 I HA 0.212 4.412 4.170 0.050 0.000 0.293 254 I C 0.020 176.031 176.117 -0.177 0.000 0.992 254 I CA -0.788 60.380 61.300 -0.219 0.000 1.268 254 I CB 1.890 39.756 38.000 -0.223 0.000 1.387 254 I HN -0.169 nan 8.210 nan 0.000 0.478 255 I N 6.763 127.246 120.570 -0.144 0.000 2.505 255 I HA 0.139 4.339 4.170 0.050 0.000 0.287 255 I C 0.216 176.265 176.117 -0.114 0.000 1.104 255 I CA 0.138 61.335 61.300 -0.172 0.000 1.387 255 I CB -0.118 37.876 38.000 -0.011 0.000 1.404 255 I HN 0.468 nan 8.210 nan 0.000 0.528 256 R N 6.071 126.386 120.500 -0.309 0.000 2.343 256 R HA 0.527 4.897 4.340 0.050 0.000 0.320 256 R C -1.430 174.761 176.300 -0.182 0.000 0.956 256 R CA -0.617 55.395 56.100 -0.147 0.000 0.836 256 R CB 1.245 31.465 30.300 -0.132 0.000 1.151 256 R HN 0.389 nan 8.270 nan 0.000 0.450 257 Y N 2.381 122.751 120.300 0.117 0.000 2.409 257 Y HA 0.517 5.097 4.550 0.050 0.000 0.339 257 Y C -0.029 175.948 175.900 0.128 0.000 1.033 257 Y CA -0.972 57.247 58.100 0.199 0.000 1.094 257 Y CB 1.763 40.356 38.460 0.222 0.000 1.210 257 Y HN 0.434 nan 8.280 nan 0.000 0.456 258 I N 4.359 125.083 120.570 0.256 0.000 2.499 258 I HA 0.509 4.709 4.170 0.050 0.000 0.288 258 I C -1.506 174.673 176.117 0.102 0.000 1.048 258 I CA -0.709 60.682 61.300 0.153 0.000 1.062 258 I CB 1.010 39.071 38.000 0.102 0.000 1.238 258 I HN 0.542 nan 8.210 nan 0.000 0.426 259 I N 7.320 127.936 120.570 0.076 0.000 2.330 259 I HA 0.442 4.642 4.170 0.050 0.000 0.289 259 I C 0.505 176.581 176.117 -0.070 0.000 1.001 259 I CA -0.387 60.908 61.300 -0.008 0.000 1.193 259 I CB 1.516 39.504 38.000 -0.021 0.000 1.345 259 I HN 0.622 nan 8.210 nan 0.000 0.461 260 G N 7.493 116.171 108.800 -0.205 0.000 2.370 260 G HA2 0.743 4.733 3.960 0.050 0.000 0.317 260 G HA3 0.743 4.733 3.960 0.050 0.000 0.317 260 G C -0.676 174.146 174.900 -0.131 0.000 1.162 260 G CA -0.372 44.497 45.100 -0.385 0.000 0.922 260 G HN 0.500 nan 8.290 nan 0.000 0.454 261 I N 1.902 122.515 120.570 0.072 0.000 2.433 261 I HA 0.761 4.961 4.170 0.050 0.000 0.292 261 I C 0.698 176.842 176.117 0.046 0.000 1.001 261 I CA -0.262 60.935 61.300 -0.172 0.000 1.119 261 I CB 1.913 39.409 38.000 -0.839 0.000 1.289 261 I HN 0.940 nan 8.210 nan 0.000 0.438 262 G N 4.807 113.625 108.800 0.030 0.000 2.549 262 G HA2 -0.157 3.833 3.960 0.050 0.000 0.404 262 G HA3 -0.157 3.833 3.960 0.050 0.000 0.404 262 G C 0.178 175.189 174.900 0.185 0.000 1.292 262 G CA -0.597 44.591 45.100 0.146 0.000 0.935 262 G HN 0.604 nan 8.290 nan 0.000 0.512 263 K N -0.339 120.158 120.400 0.161 0.000 2.280 263 K HA -0.080 4.270 4.320 0.050 0.000 0.202 263 K C 1.731 178.313 176.600 -0.031 0.000 1.047 263 K CA 1.438 57.760 56.287 0.058 0.000 0.942 263 K CB -0.156 32.348 32.500 0.007 0.000 0.739 263 K HN 0.630 nan 8.250 nan 0.000 0.457 264 H N -0.709 118.286 119.070 -0.124 0.000 2.521 264 H HA -0.040 4.547 4.556 0.051 0.000 0.286 264 H C 0.569 175.624 175.328 -0.456 0.000 1.034 264 H CA 0.810 56.665 56.048 -0.322 0.000 1.278 264 H CB 0.022 29.495 29.762 -0.481 0.000 1.386 264 H HN 0.156 nan 8.280 nan 0.000 0.567 265 F N 0.613 120.654 119.950 0.152 0.000 2.925 265 F HA 0.152 4.708 4.527 0.048 0.000 0.302 265 F C 1.874 177.710 175.800 0.060 0.000 1.189 265 F CA -0.293 57.765 58.000 0.096 0.000 1.346 265 F CB 0.494 39.545 39.000 0.084 0.000 0.954 265 F HN -0.019 nan 8.300 nan 0.000 0.506 266 Q N 0.465 120.352 119.800 0.145 0.000 2.172 266 Q HA -0.066 4.304 4.340 0.050 0.000 0.200 266 Q C 0.962 177.017 176.000 0.091 0.000 0.964 266 Q CA 1.143 57.002 55.803 0.093 0.000 0.855 266 Q CB 0.284 29.044 28.738 0.038 0.000 0.918 266 Q HN 0.407 nan 8.270 nan 0.000 0.444 267 T N -2.545 112.069 114.554 0.100 0.000 2.902 267 T HA 0.280 4.659 4.350 0.050 0.000 0.283 267 T C 0.490 175.249 174.700 0.097 0.000 1.009 267 T CA -0.732 61.416 62.100 0.080 0.000 1.051 267 T CB 1.669 70.573 68.868 0.060 0.000 0.999 267 T HN -0.040 nan 8.240 nan 0.000 0.474 268 K N 1.301 121.742 120.400 0.068 0.000 2.059 268 K HA -0.220 4.130 4.320 0.050 0.000 0.212 268 K C 1.860 178.485 176.600 0.043 0.000 1.050 268 K CA 2.067 58.387 56.287 0.056 0.000 0.927 268 K CB -0.611 31.913 32.500 0.039 0.000 0.714 268 K HN 0.745 nan 8.250 nan 0.000 0.447 269 E N 0.147 120.372 120.200 0.041 0.000 2.049 269 E HA -0.220 4.160 4.350 0.050 0.000 0.198 269 E C 2.089 178.727 176.600 0.064 0.000 1.007 269 E CA 2.039 58.459 56.400 0.032 0.000 0.809 269 E CB -0.564 29.157 29.700 0.036 0.000 0.749 269 E HN 0.564 nan 8.360 nan 0.000 0.450 270 S N 0.376 116.152 115.700 0.127 0.000 2.382 270 S HA -0.267 4.233 4.470 0.050 0.000 0.228 270 S C 1.985 176.798 174.600 0.356 0.000 1.027 270 S CA 1.305 59.650 58.200 0.242 0.000 0.991 270 S CB -0.384 62.965 63.200 0.247 0.000 0.823 270 S HN 0.248 nan 8.310 nan 0.000 0.469 271 Q N 1.110 121.065 119.800 0.257 0.000 2.124 271 Q HA -0.095 4.274 4.340 0.050 0.000 0.202 271 Q C 2.308 178.297 176.000 -0.020 0.000 0.977 271 Q CA 1.650 57.522 55.803 0.114 0.000 0.850 271 Q CB -0.296 28.501 28.738 0.098 0.000 0.901 271 Q HN 0.734 nan 8.270 nan 0.000 0.429 272 E N 0.165 120.265 120.200 -0.167 0.000 2.118 272 E HA -0.199 4.181 4.350 0.050 0.000 0.195 272 E C 2.110 178.514 176.600 -0.327 0.000 0.992 272 E CA 1.638 57.701 56.400 -0.562 0.000 0.804 272 E CB -0.273 29.226 29.700 -0.336 0.000 0.741 272 E HN 0.514 nan 8.360 nan 0.000 0.458 273 T N -0.420 114.112 114.554 -0.036 0.000 2.946 273 T HA -0.108 4.272 4.350 0.050 0.000 0.271 273 T C 1.792 176.577 174.700 0.142 0.000 1.104 273 T CA 0.741 62.887 62.100 0.077 0.000 1.114 273 T CB -0.195 68.790 68.868 0.195 0.000 0.867 273 T HN 0.099 nan 8.240 nan 0.000 0.513 274 L N -0.604 120.732 121.223 0.188 0.000 2.446 274 L HA 0.156 4.526 4.340 0.050 0.000 0.219 274 L C 2.616 179.655 176.870 0.281 0.000 1.116 274 L CA 0.442 55.474 54.840 0.320 0.000 0.844 274 L CB -0.559 41.601 42.059 0.168 0.000 0.970 274 L HN 0.239 nan 8.230 nan 0.000 0.457 275 H N 1.364 120.439 119.070 0.008 0.000 2.352 275 H HA -0.201 4.385 4.556 0.049 0.000 0.299 275 H C 2.108 177.374 175.328 -0.103 0.000 1.097 275 H CA 1.490 57.522 56.048 -0.026 0.000 1.311 275 H CB -0.252 29.497 29.762 -0.022 0.000 1.377 275 H HN 0.378 nan 8.280 nan 0.000 0.504 276 K N 0.130 120.468 120.400 -0.104 0.000 2.360 276 K HA -0.096 4.254 4.320 0.050 0.000 0.201 276 K C 0.923 177.260 176.600 -0.438 0.000 1.046 276 K CA 1.360 57.463 56.287 -0.306 0.000 0.945 276 K CB -0.180 32.071 32.500 -0.414 0.000 0.750 276 K HN 0.170 nan 8.250 nan 0.000 0.464 277 F N 1.469 121.358 119.950 -0.102 0.000 2.619 277 F HA 0.305 4.864 4.527 0.053 0.000 0.293 277 F C 1.312 177.033 175.800 -0.132 0.000 1.119 277 F CA -0.240 57.661 58.000 -0.165 0.000 1.445 277 F CB 0.093 38.977 39.000 -0.193 0.000 1.119 277 F HN 0.036 nan 8.300 nan 0.000 0.573 278 A N -0.292 122.553 122.820 0.041 0.000 2.282 278 A HA 0.599 4.949 4.320 0.050 0.000 0.319 278 A C 0.497 177.948 177.584 -0.222 0.000 1.121 278 A CA -0.498 51.500 52.037 -0.065 0.000 0.836 278 A CB 0.249 19.252 19.000 0.005 0.000 1.146 278 A HN 0.037 nan 8.150 nan 0.000 0.494 279 S N 0.595 115.990 115.700 -0.508 0.000 2.569 279 S HA 0.159 4.659 4.470 0.050 0.000 0.274 279 S C 0.122 174.420 174.600 -0.503 0.000 1.353 279 S CA -0.030 57.700 58.200 -0.784 0.000 1.023 279 S CB 0.204 62.413 63.200 -1.651 0.000 0.876 279 S HN 0.550 nan 8.310 nan 0.000 0.540 280 K N 2.298 122.529 120.400 -0.283 0.000 2.138 280 K HA 0.444 4.794 4.320 0.050 0.000 0.263 280 K C -2.435 174.287 176.600 0.203 0.000 0.965 280 K CA -1.747 54.536 56.287 -0.006 0.000 0.868 280 K CB 0.799 33.275 32.500 -0.040 0.000 1.083 280 K HN 0.407 nan 8.250 nan 0.000 0.443 281 P HA 0.165 nan 4.420 nan 0.000 0.281 281 P C 0.033 177.363 177.300 0.049 0.000 1.264 281 P CA -0.422 62.719 63.100 0.068 0.000 0.824 281 P CB 1.105 32.816 31.700 0.018 0.000 1.092 282 A N 1.404 124.144 122.820 -0.133 0.000 2.019 282 A HA -0.165 4.185 4.320 0.050 0.000 0.219 282 A C 2.147 179.631 177.584 -0.166 0.000 1.164 282 A CA 2.145 53.997 52.037 -0.308 0.000 0.644 282 A CB -1.642 16.767 19.000 -0.984 0.000 0.805 282 A HN 0.679 nan 8.150 nan 0.000 0.449 283 S N -0.662 114.972 115.700 -0.110 0.000 2.442 283 S HA -0.169 4.331 4.470 0.050 0.000 0.236 283 S C 1.723 176.260 174.600 -0.105 0.000 1.007 283 S CA 1.416 59.570 58.200 -0.077 0.000 0.965 283 S CB -0.176 62.993 63.200 -0.052 0.000 0.773 283 S HN 0.740 nan 8.310 nan 0.000 0.504 284 E N -0.243 119.848 120.200 -0.180 0.000 2.201 284 E HA 0.150 4.530 4.350 0.050 0.000 0.193 284 E C 0.700 177.020 176.600 -0.466 0.000 0.957 284 E CA 0.348 56.510 56.400 -0.398 0.000 0.858 284 E CB 0.107 29.395 29.700 -0.688 0.000 0.816 284 E HN 0.667 nan 8.360 nan 0.000 0.475 285 F N 0.279 120.171 119.950 -0.096 0.000 2.678 285 F HA 0.248 4.805 4.527 0.049 0.000 0.305 285 F C -0.062 175.717 175.800 -0.035 0.000 1.090 285 F CA -0.414 57.491 58.000 -0.158 0.000 1.272 285 F CB 1.459 40.229 39.000 -0.383 0.000 1.060 285 F HN -0.205 nan 8.300 nan 0.000 0.576 286 V N 1.109 121.069 119.914 0.075 0.000 2.448 286 V HA 0.465 4.615 4.120 0.050 0.000 0.295 286 V C -0.566 175.545 176.094 0.028 0.000 1.025 286 V CA -0.794 61.532 62.300 0.042 0.000 0.859 286 V CB 1.744 33.552 31.823 -0.026 0.000 0.988 286 V HN -0.128 nan 8.190 nan 0.000 0.431 287 K N 5.206 125.622 120.400 0.027 0.000 2.376 287 K HA 0.629 4.978 4.320 0.050 0.000 0.257 287 K C -1.301 175.264 176.600 -0.057 0.000 0.939 287 K CA -0.526 55.760 56.287 -0.003 0.000 0.809 287 K CB 1.191 33.700 32.500 0.015 0.000 1.121 287 K HN 0.459 nan 8.250 nan 0.000 0.425 288 I N 5.984 126.521 120.570 -0.055 0.000 2.404 288 I HA 0.404 4.604 4.170 0.050 0.000 0.293 288 I C -0.411 175.674 176.117 -0.054 0.000 0.992 288 I CA -0.802 60.453 61.300 -0.075 0.000 1.149 288 I CB 1.040 39.018 38.000 -0.037 0.000 1.315 288 I HN 0.529 nan 8.210 nan 0.000 0.446 289 L N 5.077 126.252 121.223 -0.080 0.000 2.341 289 L HA 0.415 4.785 4.340 0.050 0.000 0.278 289 L C 0.746 177.577 176.870 -0.064 0.000 1.005 289 L CA -0.675 54.109 54.840 -0.094 0.000 0.818 289 L CB 1.988 43.938 42.059 -0.182 0.000 1.259 289 L HN 0.414 nan 8.230 nan 0.000 0.418 290 D N 0.480 120.862 120.400 -0.030 0.000 2.117 290 D HA -0.064 4.606 4.640 0.050 0.000 0.198 290 D C 0.948 177.248 176.300 0.000 0.000 0.982 290 D CA 1.405 55.410 54.000 0.007 0.000 0.828 290 D CB 0.279 41.091 40.800 0.019 0.000 0.967 290 D HN 0.727 nan 8.370 nan 0.000 0.464 291 T N -3.950 110.582 114.554 -0.037 0.000 2.804 291 T HA 0.390 4.770 4.350 0.050 0.000 0.290 291 T C 0.455 175.087 174.700 -0.114 0.000 1.099 291 T CA -0.776 61.328 62.100 0.006 0.000 1.011 291 T CB 0.491 69.408 68.868 0.081 0.000 1.291 291 T HN -0.190 nan 8.240 nan 0.000 0.523 292 F N 0.532 120.490 119.950 0.013 0.000 2.335 292 F HA 0.197 4.754 4.527 0.049 0.000 0.296 292 F C 2.373 178.157 175.800 -0.026 0.000 1.091 292 F CA 0.484 58.476 58.000 -0.015 0.000 1.399 292 F CB -0.516 38.482 39.000 -0.004 0.000 1.067 292 F HN 0.563 nan 8.300 nan 0.000 0.520 293 E N 0.496 120.790 120.200 0.157 0.000 2.171 293 E HA -0.195 4.185 4.350 0.050 0.000 0.197 293 E C 1.795 178.418 176.600 0.038 0.000 0.997 293 E CA 0.998 57.449 56.400 0.084 0.000 0.810 293 E CB -0.316 29.427 29.700 0.072 0.000 0.738 293 E HN 0.071 nan 8.360 nan 0.000 0.467 294 K N 0.215 120.615 120.400 -0.000 0.000 2.519 294 K HA -0.045 4.305 4.320 0.050 0.000 0.196 294 K C 1.808 178.371 176.600 -0.062 0.000 1.041 294 K CA 0.423 56.693 56.287 -0.028 0.000 0.954 294 K CB -0.194 32.276 32.500 -0.050 0.000 0.774 294 K HN 0.274 nan 8.250 nan 0.000 0.480 295 L N 0.565 121.727 121.223 -0.101 0.000 2.131 295 L HA -0.195 4.175 4.340 0.050 0.000 0.210 295 L C 2.226 179.150 176.870 0.089 0.000 1.092 295 L CA 1.317 56.041 54.840 -0.194 0.000 0.759 295 L CB -0.287 41.605 42.059 -0.278 0.000 0.903 295 L HN 0.137 nan 8.230 nan 0.000 0.435 296 K N 0.180 120.655 120.400 0.123 0.000 2.026 296 K HA -0.196 4.154 4.320 0.050 0.000 0.208 296 K C 1.636 178.356 176.600 0.202 0.000 1.048 296 K CA 2.010 58.417 56.287 0.201 0.000 0.929 296 K CB -0.206 32.370 32.500 0.128 0.000 0.713 296 K HN 0.316 nan 8.250 nan 0.000 0.439 297 D N 0.630 121.095 120.400 0.109 0.000 2.144 297 D HA -0.158 4.512 4.640 0.050 0.000 0.200 297 D C 1.660 178.016 176.300 0.093 0.000 0.978 297 D CA 0.651 54.696 54.000 0.075 0.000 0.833 297 D CB -0.029 40.792 40.800 0.035 0.000 0.961 297 D HN -0.009 nan 8.370 nan 0.000 0.470 298 L N -0.210 121.081 121.223 0.115 0.000 2.093 298 L HA -0.043 4.327 4.340 0.050 0.000 0.208 298 L C 1.762 178.831 176.870 0.331 0.000 1.085 298 L CA 1.296 56.232 54.840 0.159 0.000 0.755 298 L CB -0.541 41.557 42.059 0.064 0.000 0.904 298 L HN -0.010 nan 8.230 nan 0.000 0.435 299 F N 0.220 120.336 119.950 0.277 0.000 2.134 299 F HA -0.201 4.359 4.527 0.055 0.000 0.299 299 F C 2.315 178.152 175.800 0.062 0.000 1.097 299 F CA 2.037 60.154 58.000 0.195 0.000 1.264 299 F CB -1.004 38.096 39.000 0.166 0.000 1.001 299 F HN 0.096 nan 8.300 nan 0.000 0.479 300 T N 0.037 114.551 114.554 -0.067 0.000 2.684 300 T HA -0.260 4.120 4.350 0.050 0.000 0.267 300 T C 1.904 176.523 174.700 -0.135 0.000 1.036 300 T CA 1.721 63.715 62.100 -0.176 0.000 1.148 300 T CB -0.441 68.388 68.868 -0.065 0.000 0.863 300 T HN 0.456 nan 8.240 nan 0.000 0.436 301 E N 1.069 121.245 120.200 -0.041 0.000 2.031 301 E HA -0.130 4.250 4.350 0.050 0.000 0.193 301 E C 2.346 178.920 176.600 -0.044 0.000 0.994 301 E CA 1.024 57.408 56.400 -0.027 0.000 0.800 301 E CB -0.264 29.444 29.700 0.013 0.000 0.752 301 E HN 0.525 nan 8.360 nan 0.000 0.447 302 L N 0.321 121.534 121.223 -0.016 0.000 2.083 302 L HA -0.222 4.148 4.340 0.050 0.000 0.209 302 L C 2.194 179.002 176.870 -0.104 0.000 1.083 302 L CA 1.662 56.492 54.840 -0.017 0.000 0.752 302 L CB -0.477 41.628 42.059 0.076 0.000 0.899 302 L HN 0.238 nan 8.230 nan 0.000 0.433 303 Q N 0.307 119.979 119.800 -0.212 0.000 2.170 303 Q HA -0.189 4.181 4.340 0.050 0.000 0.203 303 Q C 2.003 177.856 176.000 -0.245 0.000 0.976 303 Q CA 1.630 57.267 55.803 -0.275 0.000 0.858 303 Q CB -0.014 28.461 28.738 -0.437 0.000 0.907 303 Q HN 0.579 nan 8.270 nan 0.000 0.433 304 K N 0.229 120.510 120.400 -0.198 0.000 2.442 304 K HA -0.052 4.298 4.320 0.050 0.000 0.198 304 K C 1.056 177.527 176.600 -0.215 0.000 1.042 304 K CA 0.564 56.741 56.287 -0.184 0.000 0.958 304 K CB 0.274 32.714 32.500 -0.101 0.000 0.766 304 K HN -0.030 nan 8.250 nan 0.000 0.474 305 K N 0.667 120.964 120.400 -0.173 0.000 2.397 305 K HA 0.211 4.561 4.320 0.050 0.000 0.202 305 K C 0.265 176.753 176.600 -0.188 0.000 1.022 305 K CA 0.030 56.272 56.287 -0.075 0.000 1.141 305 K CB 0.424 32.948 32.500 0.039 0.000 0.857 305 K HN 0.122 nan 8.250 nan 0.000 0.514 306 I N 1.615 121.947 120.570 -0.397 0.000 2.416 306 I HA 0.099 4.298 4.170 0.050 0.000 0.288 306 I C -0.553 175.227 176.117 -0.561 0.000 1.051 306 I CA -0.272 60.842 61.300 -0.310 0.000 1.375 306 I CB 0.286 38.161 38.000 -0.208 0.000 1.407 306 I HN -0.032 nan 8.210 nan 0.000 0.516 307 Y N 3.850 124.167 120.300 0.029 0.000 2.562 307 Y HA 0.355 4.935 4.550 0.050 0.000 0.345 307 Y C -0.229 175.696 175.900 0.041 0.000 1.045 307 Y CA -1.087 57.030 58.100 0.028 0.000 1.028 307 Y CB 1.619 40.093 38.460 0.024 0.000 1.297 307 Y HN 0.060 nan 8.280 nan 0.000 0.463 308 V N 5.242 125.276 119.914 0.200 0.000 2.415 308 V HA 0.239 4.389 4.120 0.050 0.000 0.267 308 V C -0.005 176.166 176.094 0.129 0.000 1.042 308 V CA 0.131 62.512 62.300 0.135 0.000 1.000 308 V CB -0.991 30.889 31.823 0.095 0.000 1.015 308 V HN 0.590 nan 8.190 nan 0.000 0.478 309 I N 0.000 120.635 120.570 0.109 0.000 2.984 309 I HA 0.000 4.200 4.170 0.050 0.000 0.288 309 I CA 0.000 61.342 61.300 0.069 0.000 1.566 309 I CB 0.000 38.023 38.000 0.039 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494