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 1xuo_1_B 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 LFTEL 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 3.960 3.960 -0.000 0.000 0.244 128 G C 0.000 174.823 174.900 -0.129 0.000 0.946 128 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 129 N N -0.258 118.358 118.700 -0.139 0.000 2.430 129 N HA 0.501 5.241 4.740 -0.000 0.000 0.265 129 N C -0.432 174.915 175.510 -0.270 0.000 1.100 129 N CA -0.118 52.823 53.050 -0.183 0.000 0.961 129 N CB 1.801 40.208 38.487 -0.134 0.000 1.075 129 N HN 0.347 nan 8.380 nan 0.000 0.478 130 V N 2.117 121.782 119.914 -0.416 0.000 2.531 130 V HA 0.261 4.381 4.120 -0.000 0.000 0.301 130 V C -0.654 175.205 176.094 -0.392 0.000 1.034 130 V CA -0.889 61.117 62.300 -0.489 0.000 0.865 130 V CB 1.976 33.237 31.823 -0.937 0.000 0.995 130 V HN 0.449 nan 8.190 nan 0.000 0.424 131 D N 4.456 124.716 120.400 -0.235 0.000 2.373 131 D HA 0.484 5.124 4.640 -0.000 0.000 0.227 131 D C -0.554 175.833 176.300 0.146 0.000 1.091 131 D CA 0.036 53.958 54.000 -0.130 0.000 0.840 131 D CB 2.114 42.750 40.800 -0.273 0.000 1.060 131 D HN 0.409 nan 8.370 nan 0.000 0.502 132 L N 2.731 124.012 121.223 0.097 0.000 2.313 132 L HA 0.484 4.823 4.340 -0.000 0.000 0.283 132 L C -1.141 175.774 176.870 0.074 0.000 1.013 132 L CA -0.680 54.208 54.840 0.080 0.000 0.816 132 L CB 1.459 43.491 42.059 -0.045 0.000 1.236 132 L HN 0.026 nan 8.230 nan 0.000 0.419 133 V N 5.102 125.041 119.914 0.041 0.000 2.459 133 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 133 V C -0.397 175.638 176.094 -0.098 0.000 1.029 133 V CA -0.379 61.853 62.300 -0.112 0.000 0.874 133 V CB 1.454 33.162 31.823 -0.191 0.000 0.985 133 V HN 0.480 nan 8.190 nan 0.000 0.438 134 F N 5.125 125.139 119.950 0.108 0.000 2.424 134 F HA 0.495 5.022 4.527 -0.000 0.000 0.356 134 F C -0.021 175.911 175.800 0.220 0.000 1.110 134 F CA -0.393 57.719 58.000 0.187 0.000 1.161 134 F CB 1.272 40.378 39.000 0.176 0.000 1.115 134 F HN 0.288 nan 8.300 nan 0.000 0.507 135 L N 7.340 128.813 121.223 0.416 0.000 2.295 135 L HA 0.502 4.842 4.340 -0.000 0.000 0.281 135 L C -1.046 176.140 176.870 0.527 0.000 1.018 135 L CA -0.771 54.268 54.840 0.332 0.000 0.841 135 L CB 0.027 42.149 42.059 0.104 0.000 1.218 135 L HN 0.410 nan 8.230 nan 0.000 0.424 136 F N 1.697 121.891 119.950 0.406 0.000 2.482 136 F HA 0.559 5.086 4.527 -0.000 0.000 0.331 136 F C 0.003 175.903 175.800 0.166 0.000 1.115 136 F CA -1.080 57.106 58.000 0.309 0.000 0.955 136 F CB 0.795 39.883 39.000 0.146 0.000 1.136 136 F HN 0.422 nan 8.300 nan 0.000 0.452 137 D N 2.340 122.763 120.400 0.039 0.000 2.417 137 D HA 0.207 4.847 4.640 -0.000 0.000 0.250 137 D C 0.503 176.760 176.300 -0.073 0.000 1.166 137 D CA 0.348 54.060 54.000 -0.480 0.000 0.881 137 D CB 1.658 42.381 40.800 -0.129 0.000 1.164 137 D HN 0.950 nan 8.370 nan 0.000 0.467 138 G N 2.153 110.832 108.800 -0.201 0.000 4.144 138 G HA2 0.144 4.104 3.960 -0.000 0.000 0.297 138 G HA3 0.144 4.104 3.960 -0.000 0.000 0.297 138 G C 0.453 175.385 174.900 0.054 0.000 1.090 138 G CA -0.090 45.052 45.100 0.071 0.000 0.870 138 G HN 0.496 nan 8.290 nan 0.000 0.532 139 S N -0.147 115.541 115.700 -0.019 0.000 2.596 139 S HA 0.187 4.657 4.470 -0.000 0.000 0.260 139 S C 1.952 176.544 174.600 -0.013 0.000 1.336 139 S CA 0.133 58.304 58.200 -0.049 0.000 0.993 139 S CB 0.788 63.950 63.200 -0.063 0.000 0.923 139 S HN 0.439 nan 8.310 nan 0.000 0.567 140 M N 0.721 120.267 119.600 -0.091 0.000 2.358 140 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 140 M C 1.801 178.078 176.300 -0.038 0.000 1.064 140 M CA 1.776 57.005 55.300 -0.119 0.000 1.093 140 M CB -0.977 31.557 32.600 -0.110 0.000 1.401 140 M HN 0.747 nan 8.290 nan 0.000 0.440 141 S N 1.175 116.882 115.700 0.012 0.000 2.453 141 S HA 0.105 4.575 4.470 -0.000 0.000 0.231 141 S C 0.870 175.537 174.600 0.112 0.000 1.005 141 S CA 0.088 58.331 58.200 0.071 0.000 0.949 141 S CB -0.856 62.394 63.200 0.083 0.000 0.774 141 S HN 0.565 nan 8.310 nan 0.000 0.510 142 L N 2.547 123.852 121.223 0.138 0.000 2.360 142 L HA 0.232 4.572 4.340 -0.000 0.000 0.276 142 L C 0.629 177.562 176.870 0.106 0.000 1.121 142 L CA -0.306 54.608 54.840 0.123 0.000 0.845 142 L CB 0.578 42.727 42.059 0.150 0.000 1.143 142 L HN 0.303 nan 8.230 nan 0.000 0.452 143 Q N 4.552 124.351 119.800 -0.001 0.000 2.417 143 Q HA 0.091 4.431 4.340 -0.000 0.000 0.241 143 Q C -1.483 174.520 176.000 0.005 0.000 1.008 143 Q CA -1.635 54.166 55.803 -0.004 0.000 0.901 143 Q CB 0.643 29.354 28.738 -0.045 0.000 1.259 143 Q HN 0.367 nan 8.270 nan 0.000 0.489 144 P HA -0.243 nan 4.420 nan 0.000 0.216 144 P C 0.669 177.980 177.300 0.018 0.000 1.153 144 P CA 1.639 64.775 63.100 0.060 0.000 0.858 144 P CB 0.073 31.799 31.700 0.043 0.000 0.789 145 D N -0.153 120.223 120.400 -0.041 0.000 2.178 145 D HA -0.174 4.466 4.640 -0.000 0.000 0.202 145 D C 1.563 177.760 176.300 -0.172 0.000 0.974 145 D CA 1.207 55.159 54.000 -0.079 0.000 0.841 145 D CB -0.924 39.834 40.800 -0.068 0.000 0.953 145 D HN 0.258 nan 8.370 nan 0.000 0.478 146 E N -0.425 119.593 120.200 -0.303 0.000 2.047 146 E HA -0.106 4.243 4.350 -0.000 0.000 0.191 146 E C 1.871 178.214 176.600 -0.429 0.000 0.987 146 E CA 0.603 56.580 56.400 -0.704 0.000 0.799 146 E CB -0.353 28.674 29.700 -1.121 0.000 0.752 146 E HN 0.209 nan 8.360 nan 0.000 0.449 147 F N 2.149 121.873 119.950 -0.376 0.000 2.126 147 F HA -0.260 4.267 4.527 -0.000 0.000 0.299 147 F C 2.516 178.188 175.800 -0.214 0.000 1.096 147 F CA 1.835 59.649 58.000 -0.310 0.000 1.255 147 F CB -0.174 38.533 39.000 -0.489 0.000 0.997 147 F HN -0.065 nan 8.300 nan 0.000 0.479 148 Q N 0.824 120.538 119.800 -0.143 0.000 2.124 148 Q HA -0.194 4.145 4.340 -0.000 0.000 0.202 148 Q C 2.053 177.926 176.000 -0.212 0.000 0.977 148 Q CA 1.921 57.609 55.803 -0.192 0.000 0.850 148 Q CB -0.284 28.402 28.738 -0.087 0.000 0.901 148 Q HN 0.408 nan 8.270 nan 0.000 0.429 149 K N -0.358 119.946 120.400 -0.162 0.000 2.147 149 K HA -0.082 4.237 4.320 -0.000 0.000 0.205 149 K C 1.995 178.549 176.600 -0.076 0.000 1.049 149 K CA 1.349 57.584 56.287 -0.086 0.000 0.936 149 K CB -0.138 32.359 32.500 -0.005 0.000 0.722 149 K HN 0.289 nan 8.250 nan 0.000 0.446 150 I N 1.042 121.530 120.570 -0.136 0.000 2.202 150 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 150 I C 2.113 178.031 176.117 -0.331 0.000 1.091 150 I CA 1.172 62.379 61.300 -0.155 0.000 1.368 150 I CB -0.256 37.648 38.000 -0.160 0.000 1.058 150 I HN 0.120 nan 8.210 nan 0.000 0.410 151 L N 0.234 121.146 121.223 -0.519 0.000 2.017 151 L HA -0.248 4.091 4.340 -0.000 0.000 0.208 151 L C 2.209 178.854 176.870 -0.375 0.000 1.073 151 L CA 1.345 55.854 54.840 -0.550 0.000 0.745 151 L CB -0.839 40.904 42.059 -0.527 0.000 0.894 151 L HN 0.259 nan 8.230 nan 0.000 0.432 152 D N -0.138 120.102 120.400 -0.266 0.000 2.123 152 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 152 D C 1.893 178.060 176.300 -0.222 0.000 0.992 152 D CA 1.240 55.110 54.000 -0.217 0.000 0.833 152 D CB -0.278 40.428 40.800 -0.157 0.000 0.954 152 D HN 0.233 nan 8.370 nan 0.000 0.455 153 F N 0.948 120.709 119.950 -0.315 0.000 2.134 153 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 153 F C 2.286 177.861 175.800 -0.375 0.000 1.097 153 F CA 1.267 59.086 58.000 -0.302 0.000 1.264 153 F CB -0.230 38.654 39.000 -0.193 0.000 1.001 153 F HN -0.146 nan 8.300 nan 0.000 0.479 154 M N 0.124 119.374 119.600 -0.583 0.000 2.132 154 M HA -0.201 4.279 4.480 -0.000 0.000 0.263 154 M C 2.146 178.023 176.300 -0.704 0.000 1.065 154 M CA 1.759 56.454 55.300 -1.008 0.000 1.122 154 M CB -0.468 31.444 32.600 -1.147 0.000 1.365 154 M HN 0.031 nan 8.290 nan 0.000 0.411 155 K N 0.321 120.426 120.400 -0.492 0.000 2.032 155 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 155 K C 1.565 177.957 176.600 -0.345 0.000 1.048 155 K CA 1.546 57.620 56.287 -0.355 0.000 0.927 155 K CB -0.265 32.066 32.500 -0.282 0.000 0.712 155 K HN 0.270 nan 8.250 nan 0.000 0.441 156 D N 0.426 120.568 120.400 -0.430 0.000 2.097 156 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 156 D C 2.011 178.153 176.300 -0.263 0.000 0.989 156 D CA 0.959 54.667 54.000 -0.488 0.000 0.827 156 D CB -0.370 39.851 40.800 -0.966 0.000 0.966 156 D HN -0.075 nan 8.370 nan 0.000 0.456 157 V N 1.007 120.725 119.914 -0.328 0.000 2.287 157 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 157 V C 2.547 178.546 176.094 -0.159 0.000 1.053 157 V CA 1.518 63.740 62.300 -0.131 0.000 1.027 157 V CB -0.421 31.244 31.823 -0.263 0.000 0.646 157 V HN 0.226 nan 8.190 nan 0.000 0.447 158 M N -0.852 118.537 119.600 -0.352 0.000 2.117 158 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 158 M C 2.319 178.557 176.300 -0.104 0.000 1.065 158 M CA 1.810 56.820 55.300 -0.483 0.000 1.114 158 M CB -0.498 31.772 32.600 -0.549 0.000 1.361 158 M HN 0.239 nan 8.290 nan 0.000 0.408 159 K N 0.201 120.554 120.400 -0.079 0.000 2.063 159 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 159 K C 2.043 178.671 176.600 0.047 0.000 1.048 159 K CA 1.307 57.593 56.287 -0.002 0.000 0.928 159 K CB -0.231 32.246 32.500 -0.038 0.000 0.713 159 K HN 0.026 nan 8.250 nan 0.000 0.442 160 K N 1.415 121.856 120.400 0.070 0.000 2.097 160 K HA -0.060 4.260 4.320 -0.000 0.000 0.206 160 K C 1.401 178.019 176.600 0.031 0.000 1.049 160 K CA 1.153 57.488 56.287 0.080 0.000 0.933 160 K CB 0.039 32.620 32.500 0.134 0.000 0.717 160 K HN 0.062 nan 8.250 nan 0.000 0.442 161 L N 1.383 122.628 121.223 0.037 0.000 2.685 161 L HA 0.185 4.525 4.340 -0.000 0.000 0.233 161 L C 0.049 177.036 176.870 0.195 0.000 1.173 161 L CA -0.423 54.439 54.840 0.036 0.000 0.961 161 L CB -0.062 41.964 42.059 -0.056 0.000 1.217 161 L HN 0.091 nan 8.230 nan 0.000 0.478 162 S N -0.057 115.756 115.700 0.189 0.000 2.560 162 S HA 0.053 4.523 4.470 -0.000 0.000 0.284 162 S C 0.841 175.540 174.600 0.166 0.000 1.327 162 S CA -0.455 57.881 58.200 0.227 0.000 1.055 162 S CB 0.443 63.733 63.200 0.150 0.000 0.868 162 S HN 0.524 nan 8.310 nan 0.000 0.506 163 N N -0.448 118.358 118.700 0.176 0.000 2.776 163 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 163 N C 0.214 175.798 175.510 0.124 0.000 1.111 163 N CA 1.476 54.599 53.050 0.122 0.000 0.711 163 N CB -2.607 35.925 38.487 0.076 0.000 1.065 163 N HN 1.058 nan 8.380 nan 0.000 0.556 164 T N -4.373 110.285 114.554 0.173 0.000 2.844 164 T HA 0.567 4.917 4.350 -0.000 0.000 0.274 164 T C 1.248 176.074 174.700 0.211 0.000 0.991 164 T CA -0.035 62.178 62.100 0.188 0.000 0.983 164 T CB 1.086 70.091 68.868 0.230 0.000 1.310 164 T HN 0.008 nan 8.240 nan 0.000 0.596 165 S N -1.132 114.689 115.700 0.203 0.000 2.607 165 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 165 S C -0.143 174.492 174.600 0.058 0.000 0.969 165 S CA -0.307 57.954 58.200 0.101 0.000 0.927 165 S CB -0.896 62.313 63.200 0.016 0.000 0.772 165 S HN 0.584 nan 8.310 nan 0.000 0.533 166 Y N 2.364 122.633 120.300 -0.052 0.000 2.346 166 Y HA 0.445 4.995 4.550 -0.000 0.000 0.330 166 Y C 0.691 176.410 175.900 -0.301 0.000 1.178 166 Y CA -0.420 57.528 58.100 -0.254 0.000 1.331 166 Y CB 0.394 38.643 38.460 -0.353 0.000 1.253 166 Y HN 0.171 nan 8.280 nan 0.000 0.529 167 Q N 2.373 121.963 119.800 -0.350 0.000 2.372 167 Q HA 0.569 4.909 4.340 -0.000 0.000 0.273 167 Q C -1.939 173.834 176.000 -0.378 0.000 1.078 167 Q CA -0.645 55.052 55.803 -0.177 0.000 0.806 167 Q CB 1.473 30.247 28.738 0.062 0.000 1.332 167 Q HN 0.625 nan 8.270 nan 0.000 0.435 168 F N 0.700 120.616 119.950 -0.057 0.000 2.561 168 F HA 0.876 5.403 4.527 -0.000 0.000 0.321 168 F C -0.021 175.736 175.800 -0.071 0.000 1.065 168 F CA -0.735 57.241 58.000 -0.039 0.000 0.934 168 F CB 2.301 41.203 39.000 -0.164 0.000 1.215 168 F HN 0.582 nan 8.300 nan 0.000 0.471 169 A N 1.108 123.764 122.820 -0.274 0.000 2.556 169 A HA 0.961 5.281 4.320 -0.000 0.000 0.294 169 A C -1.754 175.415 177.584 -0.691 0.000 1.091 169 A CA -0.681 50.873 52.037 -0.805 0.000 0.704 169 A CB 1.557 19.767 19.000 -1.316 0.000 1.300 169 A HN 1.136 nan 8.150 nan 0.000 0.406 170 A N 0.398 122.636 122.820 -0.969 0.000 2.422 170 A HA 0.713 5.033 4.320 -0.000 0.000 0.302 170 A C -1.350 176.177 177.584 -0.095 0.000 1.041 170 A CA -0.455 51.391 52.037 -0.318 0.000 0.708 170 A CB 1.500 20.362 19.000 -0.230 0.000 1.257 170 A HN 1.450 nan 8.150 nan 0.000 0.414 171 V N 2.500 122.473 119.914 0.098 0.000 2.531 171 V HA 0.402 4.521 4.120 -0.000 0.000 0.301 171 V C -0.032 175.952 176.094 -0.183 0.000 1.034 171 V CA -0.505 61.819 62.300 0.040 0.000 0.865 171 V CB 1.604 33.486 31.823 0.098 0.000 0.995 171 V HN 0.988 nan 8.190 nan 0.000 0.424 172 Q N 3.929 123.485 119.800 -0.407 0.000 2.261 172 Q HA 0.598 4.938 4.340 -0.000 0.000 0.252 172 Q C -1.360 174.543 176.000 -0.162 0.000 0.915 172 Q CA -0.474 54.868 55.803 -0.769 0.000 0.915 172 Q CB 1.333 29.716 28.738 -0.591 0.000 1.204 172 Q HN 0.726 nan 8.270 nan 0.000 0.421 173 F N 0.981 120.782 119.950 -0.248 0.000 2.565 173 F HA 0.740 5.267 4.527 -0.000 0.000 0.313 173 F C -0.425 175.359 175.800 -0.026 0.000 1.091 173 F CA -0.666 57.315 58.000 -0.031 0.000 0.915 173 F CB 1.776 40.836 39.000 0.101 0.000 1.208 173 F HN 0.480 nan 8.300 nan 0.000 0.453 174 S N 1.251 116.923 115.700 -0.047 0.000 4.274 174 S HA 0.205 4.675 4.470 -0.000 0.000 0.171 174 S C 1.102 175.697 174.600 -0.009 0.000 1.154 174 S CA 0.712 58.834 58.200 -0.130 0.000 1.145 174 S CB 0.348 63.453 63.200 -0.159 0.000 1.986 174 S HN 0.771 nan 8.310 nan 0.000 0.795 175 T N 1.259 115.757 114.554 -0.094 0.000 2.809 175 T HA 0.281 4.630 4.350 -0.000 0.000 0.260 175 T C 0.965 175.474 174.700 -0.320 0.000 1.039 175 T CA 1.096 63.127 62.100 -0.115 0.000 1.141 175 T CB -0.186 68.614 68.868 -0.113 0.000 0.869 175 T HN 0.321 nan 8.240 nan 0.000 0.437 176 S N -0.771 114.663 115.700 -0.443 0.000 2.786 176 S HA 0.669 5.139 4.470 -0.000 0.000 0.307 176 S C -1.748 172.350 174.600 -0.836 0.000 1.121 176 S CA -0.899 56.786 58.200 -0.859 0.000 0.975 176 S CB 0.543 63.456 63.200 -0.478 0.000 1.220 176 S HN 0.331 nan 8.310 nan 0.000 0.550 177 Y N 0.525 120.670 120.300 -0.257 0.000 2.425 177 Y HA 0.610 5.159 4.550 -0.000 0.000 0.344 177 Y C -0.055 175.607 175.900 -0.396 0.000 0.969 177 Y CA -0.896 56.949 58.100 -0.424 0.000 1.052 177 Y CB 1.433 39.337 38.460 -0.926 0.000 1.215 177 Y HN 0.422 nan 8.280 nan 0.000 0.451 178 K N 1.632 121.967 120.400 -0.108 0.000 2.507 178 K HA 0.373 4.693 4.320 -0.000 0.000 0.252 178 K C -1.254 175.388 176.600 0.070 0.000 0.943 178 K CA -0.531 55.748 56.287 -0.014 0.000 0.808 178 K CB 1.521 34.022 32.500 0.002 0.000 1.142 178 K HN 0.761 nan 8.250 nan 0.000 0.426 179 T N 4.164 118.815 114.554 0.162 0.000 2.751 179 T HA 0.035 4.385 4.350 -0.000 0.000 0.290 179 T C 1.008 175.771 174.700 0.105 0.000 0.919 179 T CA -0.159 62.016 62.100 0.125 0.000 1.136 179 T CB 0.735 69.679 68.868 0.127 0.000 0.875 179 T HN 0.503 nan 8.240 nan 0.000 0.532 180 E N 2.361 122.620 120.200 0.099 0.000 2.112 180 E HA 0.077 4.427 4.350 -0.000 0.000 0.190 180 E C 0.415 177.189 176.600 0.290 0.000 0.979 180 E CA 0.848 57.370 56.400 0.205 0.000 0.814 180 E CB 0.182 30.066 29.700 0.307 0.000 0.762 180 E HN 0.782 nan 8.360 nan 0.000 0.460 181 F N 0.250 120.271 119.950 0.117 0.000 2.654 181 F HA 0.443 4.970 4.527 -0.000 0.000 0.308 181 F C -1.268 174.541 175.800 0.015 0.000 1.108 181 F CA -1.586 56.467 58.000 0.089 0.000 0.957 181 F CB 1.126 40.195 39.000 0.115 0.000 1.309 181 F HN -0.278 nan 8.300 nan 0.000 0.446 182 D N 1.254 121.768 120.400 0.189 0.000 2.506 182 D HA 0.366 5.006 4.640 -0.000 0.000 0.254 182 D C 0.496 176.885 176.300 0.150 0.000 1.089 182 D CA -0.743 53.235 54.000 -0.037 0.000 1.050 182 D CB 0.535 41.340 40.800 0.009 0.000 1.221 182 D HN 0.459 nan 8.370 nan 0.000 0.589 183 F N -0.166 119.906 119.950 0.203 0.000 2.126 183 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 183 F C 2.595 178.570 175.800 0.292 0.000 1.096 183 F CA 1.456 59.607 58.000 0.252 0.000 1.255 183 F CB -0.377 38.701 39.000 0.130 0.000 0.997 183 F HN 0.207 nan 8.300 nan 0.000 0.479 184 S N -0.315 115.618 115.700 0.389 0.000 2.382 184 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 184 S C 1.589 176.348 174.600 0.265 0.000 1.027 184 S CA 1.356 59.723 58.200 0.279 0.000 0.991 184 S CB -0.354 62.970 63.200 0.208 0.000 0.823 184 S HN 0.358 nan 8.310 nan 0.000 0.469 185 D N 0.327 120.902 120.400 0.292 0.000 2.117 185 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 185 D C 1.644 178.096 176.300 0.254 0.000 0.987 185 D CA 1.061 55.219 54.000 0.263 0.000 0.829 185 D CB -0.379 40.603 40.800 0.303 0.000 0.961 185 D HN 0.488 nan 8.370 nan 0.000 0.460 186 Y N 1.720 122.171 120.300 0.251 0.000 2.181 186 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 186 Y C 2.211 178.234 175.900 0.206 0.000 1.146 186 Y CA 0.978 59.202 58.100 0.207 0.000 1.164 186 Y CB -0.365 38.340 38.460 0.408 0.000 0.982 186 Y HN -0.228 nan 8.280 nan 0.000 0.515 187 V N 0.786 120.807 119.914 0.179 0.000 2.490 187 V HA -0.304 3.816 4.120 -0.000 0.000 0.250 187 V C 2.379 178.455 176.094 -0.030 0.000 1.061 187 V CA 2.126 64.462 62.300 0.060 0.000 1.064 187 V CB -0.561 31.359 31.823 0.162 0.000 0.670 187 V HN 0.347 nan 8.190 nan 0.000 0.461 188 K N -1.652 118.779 120.400 0.051 0.000 2.002 188 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 188 K C 1.729 178.268 176.600 -0.102 0.000 1.048 188 K CA 2.216 58.536 56.287 0.056 0.000 0.930 188 K CB -0.132 32.535 32.500 0.278 0.000 0.714 188 K HN 0.556 nan 8.250 nan 0.000 0.438 189 W N -0.254 120.960 121.300 -0.144 0.000 2.741 189 W HA 0.231 4.891 4.660 -0.000 0.000 0.317 189 W C -0.426 175.963 176.519 -0.216 0.000 1.029 189 W CA -0.426 56.831 57.345 -0.145 0.000 1.511 189 W CB 0.581 29.976 29.460 -0.110 0.000 1.025 189 W HN -0.110 nan 8.180 nan 0.000 0.554 190 K N 1.619 121.894 120.400 -0.208 0.000 3.257 190 K HA -0.243 4.077 4.320 -0.000 0.000 0.270 190 K C -0.774 175.766 176.600 -0.100 0.000 0.984 190 K CA 1.042 57.080 56.287 -0.415 0.000 0.739 190 K CB -1.199 31.117 32.500 -0.306 0.000 1.351 190 K HN -0.009 nan 8.250 nan 0.000 0.463 191 D N -0.546 119.816 120.400 -0.063 0.000 2.432 191 D HA 0.231 4.871 4.640 -0.000 0.000 0.265 191 D C -1.848 174.383 176.300 -0.116 0.000 1.160 191 D CA -2.605 51.368 54.000 -0.044 0.000 0.911 191 D CB 1.312 42.099 40.800 -0.021 0.000 1.052 191 D HN -0.144 nan 8.370 nan 0.000 0.508 192 P HA -0.130 nan 4.420 nan 0.000 0.216 192 P C 0.891 178.076 177.300 -0.191 0.000 1.153 192 P CA 0.995 63.997 63.100 -0.163 0.000 0.858 192 P CB 0.416 32.033 31.700 -0.140 0.000 0.789 193 D N -0.636 119.670 120.400 -0.158 0.000 2.123 193 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 193 D C 1.951 178.139 176.300 -0.185 0.000 0.992 193 D CA 1.712 55.617 54.000 -0.159 0.000 0.833 193 D CB -0.602 40.121 40.800 -0.129 0.000 0.954 193 D HN 0.116 nan 8.370 nan 0.000 0.455 194 A N 0.811 123.512 122.820 -0.198 0.000 1.930 194 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 194 A C 2.411 179.840 177.584 -0.257 0.000 1.175 194 A CA 0.639 52.532 52.037 -0.239 0.000 0.627 194 A CB -0.673 18.177 19.000 -0.251 0.000 0.815 194 A HN 0.158 nan 8.150 nan 0.000 0.443 195 L N -1.089 119.971 121.223 -0.271 0.000 2.141 195 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 195 L C 1.525 178.325 176.870 -0.117 0.000 1.094 195 L CA 0.810 55.457 54.840 -0.322 0.000 0.763 195 L CB -0.182 41.382 42.059 -0.824 0.000 0.908 195 L HN 0.319 nan 8.230 nan 0.000 0.437 196 L N -0.932 120.220 121.223 -0.118 0.000 2.910 196 L HA 0.085 4.424 4.340 -0.000 0.000 0.252 196 L C 1.881 178.701 176.870 -0.083 0.000 1.195 196 L CA -0.034 54.794 54.840 -0.021 0.000 1.003 196 L CB 0.098 42.117 42.059 -0.066 0.000 1.328 196 L HN 0.095 nan 8.230 nan 0.000 0.540 197 K N -0.040 120.235 120.400 -0.208 0.000 2.228 197 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 197 K C 1.065 177.559 176.600 -0.177 0.000 1.051 197 K CA 1.110 57.241 56.287 -0.260 0.000 0.960 197 K CB 0.134 32.390 32.500 -0.407 0.000 0.743 197 K HN 0.490 nan 8.250 nan 0.000 0.458 198 H N -0.638 118.460 119.070 0.047 0.000 2.520 198 H HA 0.156 4.712 4.556 -0.000 0.000 0.284 198 H C -0.463 174.929 175.328 0.106 0.000 1.037 198 H CA -0.822 55.264 56.048 0.063 0.000 1.168 198 H CB 0.730 30.526 29.762 0.056 0.000 1.497 198 H HN -0.131 nan 8.280 nan 0.000 0.547 199 V N 2.380 122.424 119.914 0.218 0.000 2.585 199 V HA -0.019 4.101 4.120 -0.000 0.000 0.296 199 V C 0.417 176.679 176.094 0.279 0.000 1.035 199 V CA 0.277 62.742 62.300 0.276 0.000 1.084 199 V CB 0.681 32.687 31.823 0.305 0.000 0.953 199 V HN 0.277 nan 8.190 nan 0.000 0.483 200 K N 3.521 124.073 120.400 0.254 0.000 2.376 200 K HA 0.308 4.627 4.320 -0.000 0.000 0.257 200 K C -0.289 176.398 176.600 0.144 0.000 0.939 200 K CA -0.641 55.752 56.287 0.177 0.000 0.809 200 K CB 1.349 33.907 32.500 0.096 0.000 1.121 200 K HN 0.851 nan 8.250 nan 0.000 0.425 201 H N 4.182 123.158 119.070 -0.157 0.000 3.091 201 H HA 0.013 4.569 4.556 -0.000 0.000 0.289 201 H C 1.072 176.207 175.328 -0.322 0.000 0.995 201 H CA 0.003 55.709 56.048 -0.570 0.000 1.461 201 H CB 0.628 29.833 29.762 -0.929 0.000 1.510 201 H HN 0.504 nan 8.280 nan 0.000 0.546 202 M N 4.349 123.889 119.600 -0.100 0.000 2.099 202 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 202 M C 1.020 177.152 176.300 -0.279 0.000 1.067 202 M CA 1.070 56.276 55.300 -0.157 0.000 1.124 202 M CB 0.120 32.651 32.600 -0.115 0.000 1.353 202 M HN 0.735 nan 8.290 nan 0.000 0.410 203 L N 0.423 121.395 121.223 -0.419 0.000 3.608 203 L HA -0.249 4.091 4.340 -0.000 0.000 0.422 203 L C -0.252 176.474 176.870 -0.239 0.000 1.260 203 L CA -0.270 54.298 54.840 -0.453 0.000 0.889 203 L CB -1.975 39.764 42.059 -0.535 0.000 1.821 203 L HN 0.305 nan 8.230 nan 0.000 0.884 204 L N -1.906 119.212 121.223 -0.175 0.000 2.876 204 L HA 0.567 4.907 4.340 -0.000 0.000 0.227 204 L C 0.813 177.627 176.870 -0.094 0.000 2.036 204 L CA -1.050 53.715 54.840 -0.124 0.000 2.532 204 L CB 0.255 42.245 42.059 -0.115 0.000 2.567 204 L HN -0.025 nan 8.230 nan 0.000 0.601 205 L N -0.840 120.344 121.223 -0.065 0.000 2.855 205 L HA 0.361 4.701 4.340 -0.000 0.000 0.204 205 L C -0.221 176.644 176.870 -0.008 0.000 1.206 205 L CA -0.221 54.602 54.840 -0.029 0.000 0.942 205 L CB 0.413 42.472 42.059 -0.001 0.000 1.832 205 L HN 0.426 nan 8.230 nan 0.000 0.522 206 T N 0.316 114.910 114.554 0.066 0.000 3.410 206 T HA 0.214 4.564 4.350 -0.000 0.000 0.328 206 T C -0.302 174.582 174.700 0.307 0.000 1.567 206 T CA -0.438 61.754 62.100 0.153 0.000 1.626 206 T CB -0.354 68.584 68.868 0.118 0.000 0.939 206 T HN 0.274 nan 8.240 nan 0.000 0.656 207 N N 1.927 120.854 118.700 0.379 0.000 3.124 207 N HA 0.108 4.848 4.740 -0.000 0.000 0.284 207 N C 1.310 176.999 175.510 0.297 0.000 1.209 207 N CA -0.014 53.254 53.050 0.363 0.000 1.149 207 N CB 0.759 39.459 38.487 0.355 0.000 1.434 207 N HN 0.391 nan 8.380 nan 0.000 0.529 208 T N -0.376 114.257 114.554 0.131 0.000 2.777 208 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 208 T C 1.567 176.013 174.700 -0.424 0.000 1.040 208 T CA 1.041 62.906 62.100 -0.392 0.000 1.141 208 T CB -0.197 68.306 68.868 -0.608 0.000 0.868 208 T HN 0.339 nan 8.240 nan 0.000 0.444 209 F N 1.639 121.539 119.950 -0.084 0.000 2.102 209 F HA 0.021 4.548 4.527 -0.000 0.000 0.298 209 F C 2.783 178.543 175.800 -0.067 0.000 1.105 209 F CA 1.213 59.226 58.000 0.021 0.000 1.239 209 F CB -0.949 38.136 39.000 0.142 0.000 0.991 209 F HN 0.233 nan 8.300 nan 0.000 0.474 210 G N -0.648 108.248 108.800 0.161 0.000 2.422 210 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 210 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 210 G C 1.837 176.426 174.900 -0.517 0.000 1.146 210 G CA 0.828 45.936 45.100 0.012 0.000 0.769 210 G HN 0.467 nan 8.290 nan 0.000 0.547 211 A N 0.635 123.084 122.820 -0.619 0.000 1.898 211 A HA 0.108 4.428 4.320 -0.000 0.000 0.216 211 A C 2.392 179.703 177.584 -0.455 0.000 1.181 211 A CA 1.163 52.706 52.037 -0.822 0.000 0.620 211 A CB -0.306 18.207 19.000 -0.812 0.000 0.819 211 A HN 0.368 nan 8.150 nan 0.000 0.442 212 I N 0.026 120.378 120.570 -0.363 0.000 2.179 212 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 212 I C 2.255 178.319 176.117 -0.089 0.000 1.088 212 I CA 1.101 62.281 61.300 -0.199 0.000 1.357 212 I CB -0.450 37.443 38.000 -0.178 0.000 1.051 212 I HN 0.333 nan 8.210 nan 0.000 0.409 213 N N 0.341 119.001 118.700 -0.068 0.000 2.104 213 N HA -0.264 4.476 4.740 -0.000 0.000 0.190 213 N C 1.905 177.400 175.510 -0.025 0.000 1.024 213 N CA 1.606 54.647 53.050 -0.015 0.000 0.853 213 N CB -0.464 38.038 38.487 0.024 0.000 1.008 213 N HN 0.379 nan 8.380 nan 0.000 0.424 214 Y N 2.157 122.315 120.300 -0.237 0.000 2.114 214 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 214 Y C 2.363 178.194 175.900 -0.115 0.000 1.165 214 Y CA 1.403 59.376 58.100 -0.212 0.000 1.148 214 Y CB -0.509 37.684 38.460 -0.444 0.000 0.972 214 Y HN -0.209 nan 8.280 nan 0.000 0.504 215 V N 0.468 120.336 119.914 -0.077 0.000 2.295 215 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 215 V C 2.692 178.795 176.094 0.014 0.000 1.049 215 V CA 1.932 64.173 62.300 -0.097 0.000 1.024 215 V CB -1.599 30.222 31.823 -0.002 0.000 0.648 215 V HN 0.594 nan 8.190 nan 0.000 0.447 216 A N 0.354 123.218 122.820 0.073 0.000 1.933 216 A HA -0.206 4.113 4.320 -0.000 0.000 0.218 216 A C 2.340 179.970 177.584 0.075 0.000 1.175 216 A CA 2.541 54.657 52.037 0.130 0.000 0.628 216 A CB -0.655 18.376 19.000 0.052 0.000 0.814 216 A HN 0.655 nan 8.150 nan 0.000 0.444 217 T N -4.683 109.862 114.554 -0.015 0.000 3.001 217 T HA 0.270 4.620 4.350 -0.000 0.000 0.251 217 T C 1.052 175.698 174.700 -0.090 0.000 1.040 217 T CA 0.648 62.729 62.100 -0.031 0.000 0.985 217 T CB 0.262 69.119 68.868 -0.019 0.000 1.011 217 T HN 0.506 nan 8.240 nan 0.000 0.509 218 E N 0.224 120.287 120.200 -0.228 0.000 2.536 218 E HA 0.229 4.579 4.350 -0.000 0.000 0.220 218 E C 1.310 177.736 176.600 -0.291 0.000 0.876 218 E CA 0.184 56.398 56.400 -0.310 0.000 1.190 218 E CB 1.133 30.497 29.700 -0.560 0.000 1.191 218 E HN 0.312 nan 8.360 nan 0.000 0.557 219 V N 0.215 119.960 119.914 -0.282 0.000 2.690 219 V HA 0.082 4.201 4.120 -0.000 0.000 0.240 219 V C 0.698 176.736 176.094 -0.095 0.000 1.078 219 V CA 0.548 62.693 62.300 -0.260 0.000 1.102 219 V CB 0.018 31.596 31.823 -0.409 0.000 0.800 219 V HN 0.096 nan 8.190 nan 0.000 0.479 220 F N 2.735 122.726 119.950 0.068 0.000 2.679 220 F HA 0.369 4.896 4.527 -0.000 0.000 0.351 220 F C 0.833 176.655 175.800 0.037 0.000 1.279 220 F CA 0.322 58.386 58.000 0.106 0.000 1.227 220 F CB -0.348 38.675 39.000 0.037 0.000 1.623 220 F HN -0.018 nan 8.300 nan 0.000 0.666 221 R N 1.172 121.783 120.500 0.184 0.000 2.621 221 R HA 0.192 4.532 4.340 -0.000 0.000 0.284 221 R C 0.832 177.190 176.300 0.097 0.000 0.998 221 R CA -0.766 55.397 56.100 0.105 0.000 0.895 221 R CB 1.784 32.122 30.300 0.064 0.000 1.195 221 R HN 0.445 nan 8.270 nan 0.000 0.450 222 E N 1.236 121.472 120.200 0.059 0.000 2.160 222 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 222 E C 0.662 177.299 176.600 0.061 0.000 0.991 222 E CA 1.496 57.922 56.400 0.043 0.000 0.810 222 E CB 0.258 29.972 29.700 0.023 0.000 0.742 222 E HN 0.473 nan 8.360 nan 0.000 0.466 223 E N 0.361 120.599 120.200 0.063 0.000 2.153 223 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 223 E C 1.464 178.118 176.600 0.089 0.000 0.988 223 E CA 0.773 57.212 56.400 0.065 0.000 0.811 223 E CB 0.050 29.782 29.700 0.053 0.000 0.746 223 E HN 0.250 nan 8.360 nan 0.000 0.466 224 L N -1.361 119.933 121.223 0.117 0.000 2.700 224 L HA 0.341 4.681 4.340 -0.000 0.000 0.234 224 L C 1.079 178.103 176.870 0.256 0.000 1.156 224 L CA 0.260 55.195 54.840 0.159 0.000 0.946 224 L CB 0.267 42.406 42.059 0.133 0.000 1.216 224 L HN 0.322 nan 8.230 nan 0.000 0.493 225 G N -0.150 108.774 108.800 0.206 0.000 2.184 225 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.206 225 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.206 225 G C 0.422 175.354 174.900 0.053 0.000 0.995 225 G CA -0.173 45.045 45.100 0.197 0.000 0.651 225 G HN 0.431 nan 8.290 nan 0.000 0.511 226 A N 0.308 123.115 122.820 -0.022 0.000 2.445 226 A HA 0.686 5.006 4.320 -0.000 0.000 0.242 226 A C 0.696 178.172 177.584 -0.180 0.000 1.075 226 A CA 0.394 52.223 52.037 -0.347 0.000 0.777 226 A CB 0.224 19.140 19.000 -0.141 0.000 1.013 226 A HN 0.538 nan 8.150 nan 0.000 0.493 227 R N 2.312 122.676 120.500 -0.226 0.000 2.393 227 R HA 0.357 4.697 4.340 -0.000 0.000 0.310 227 R C -2.058 174.175 176.300 -0.112 0.000 0.968 227 R CA -1.689 54.330 56.100 -0.135 0.000 0.867 227 R CB 1.058 31.275 30.300 -0.138 0.000 1.124 227 R HN 0.462 nan 8.270 nan 0.000 0.450 228 P HA -0.189 nan 4.420 nan 0.000 0.218 228 P C 0.400 177.651 177.300 -0.081 0.000 1.149 228 P CA 1.203 64.262 63.100 -0.068 0.000 0.817 228 P CB 0.192 31.864 31.700 -0.048 0.000 0.785 229 D N -1.052 119.299 120.400 -0.082 0.000 2.340 229 D HA 0.062 4.702 4.640 -0.000 0.000 0.220 229 D C 0.590 176.827 176.300 -0.105 0.000 1.039 229 D CA -0.044 53.907 54.000 -0.083 0.000 0.866 229 D CB -0.247 40.512 40.800 -0.068 0.000 0.913 229 D HN 0.029 nan 8.370 nan 0.000 0.523 230 A N 0.663 123.404 122.820 -0.130 0.000 2.340 230 A HA 0.417 4.737 4.320 -0.000 0.000 0.268 230 A C 0.337 177.819 177.584 -0.169 0.000 1.100 230 A CA -0.311 51.630 52.037 -0.160 0.000 0.803 230 A CB 0.442 19.325 19.000 -0.194 0.000 1.043 230 A HN 0.088 nan 8.150 nan 0.000 0.488 231 T N 2.755 117.205 114.554 -0.173 0.000 2.884 231 T HA 0.244 4.594 4.350 -0.000 0.000 0.298 231 T C 0.056 174.641 174.700 -0.190 0.000 0.998 231 T CA 0.160 62.159 62.100 -0.168 0.000 1.124 231 T CB 0.204 68.989 68.868 -0.139 0.000 0.931 231 T HN 0.513 nan 8.240 nan 0.000 0.531 232 K N 2.631 122.886 120.400 -0.242 0.000 2.211 232 K HA 0.579 4.899 4.320 -0.000 0.000 0.275 232 K C -0.974 175.530 176.600 -0.160 0.000 1.024 232 K CA -0.652 55.432 56.287 -0.338 0.000 0.887 232 K CB 1.501 33.516 32.500 -0.808 0.000 1.084 232 K HN 0.272 nan 8.250 nan 0.000 0.463 233 V N 4.105 124.043 119.914 0.040 0.000 2.656 233 V HA 0.361 4.481 4.120 -0.000 0.000 0.307 233 V C -1.072 175.163 176.094 0.235 0.000 1.051 233 V CA -1.047 61.328 62.300 0.126 0.000 0.893 233 V CB 1.810 33.720 31.823 0.144 0.000 0.999 233 V HN 0.536 nan 8.190 nan 0.000 0.426 234 L N 5.967 127.315 121.223 0.208 0.000 2.356 234 L HA 0.676 5.016 4.340 -0.000 0.000 0.277 234 L C -0.733 176.267 176.870 0.217 0.000 0.996 234 L CA -0.080 54.881 54.840 0.202 0.000 0.822 234 L CB 1.440 43.605 42.059 0.177 0.000 1.256 234 L HN 0.562 nan 8.230 nan 0.000 0.413 235 I N 6.394 127.081 120.570 0.195 0.000 2.355 235 I HA 0.395 4.565 4.170 -0.000 0.000 0.288 235 I C -0.510 175.790 176.117 0.304 0.000 0.999 235 I CA -0.366 61.105 61.300 0.284 0.000 1.163 235 I CB 1.335 39.513 38.000 0.296 0.000 1.316 235 I HN 0.478 nan 8.210 nan 0.000 0.454 236 I N 7.399 128.126 120.570 0.262 0.000 2.336 236 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 236 I C -0.361 175.919 176.117 0.273 0.000 0.991 236 I CA -0.415 61.021 61.300 0.227 0.000 1.227 236 I CB 1.400 39.447 38.000 0.079 0.000 1.366 236 I HN 0.389 nan 8.210 nan 0.000 0.466 237 I N 5.456 126.236 120.570 0.351 0.000 2.382 237 I HA 0.430 4.600 4.170 -0.000 0.000 0.286 237 I C -0.077 176.237 176.117 0.329 0.000 1.002 237 I CA -0.157 61.322 61.300 0.298 0.000 1.135 237 I CB 1.961 40.144 38.000 0.305 0.000 1.288 237 I HN 0.498 nan 8.210 nan 0.000 0.448 238 T N 2.841 117.558 114.554 0.273 0.000 2.883 238 T HA 0.286 4.636 4.350 -0.000 0.000 0.301 238 T C -0.664 174.265 174.700 0.382 0.000 1.158 238 T CA -0.516 61.779 62.100 0.325 0.000 1.007 238 T CB 1.525 70.620 68.868 0.378 0.000 1.186 238 T HN 0.754 nan 8.240 nan 0.000 0.499 239 D N 0.988 121.617 120.400 0.381 0.000 2.535 239 D HA 0.364 5.004 4.640 -0.000 0.000 0.229 239 D C 0.461 176.880 176.300 0.198 0.000 1.238 239 D CA -0.224 54.023 54.000 0.412 0.000 0.824 239 D CB 0.266 41.320 40.800 0.423 0.000 1.045 239 D HN 0.769 nan 8.370 nan 0.000 0.500 240 G N -0.515 108.393 108.800 0.180 0.000 2.608 240 G HA2 0.361 4.321 3.960 -0.000 0.000 0.291 240 G HA3 0.361 4.321 3.960 -0.000 0.000 0.291 240 G C -1.205 173.773 174.900 0.130 0.000 1.425 240 G CA -0.836 44.178 45.100 -0.143 0.000 0.787 240 G HN 0.015 nan 8.290 nan 0.000 0.484 241 E N -0.222 119.986 120.200 0.012 0.000 2.390 241 E HA 0.445 4.795 4.350 -0.000 0.000 0.261 241 E C 0.663 177.385 176.600 0.203 0.000 1.076 241 E CA -0.055 56.463 56.400 0.197 0.000 0.905 241 E CB 1.275 31.050 29.700 0.125 0.000 0.984 241 E HN 0.674 nan 8.360 nan 0.000 0.427 242 A N 2.170 125.168 122.820 0.297 0.000 2.498 242 A HA 0.036 4.356 4.320 -0.000 0.000 0.239 242 A C 1.027 178.760 177.584 0.249 0.000 1.068 242 A CA -0.046 52.170 52.037 0.298 0.000 0.766 242 A CB 0.396 19.668 19.000 0.453 0.000 1.003 242 A HN 0.687 nan 8.150 nan 0.000 0.497 243 T N 1.034 115.717 114.554 0.216 0.000 2.896 243 T HA -0.030 4.320 4.350 -0.000 0.000 0.263 243 T C 0.727 175.538 174.700 0.185 0.000 1.050 243 T CA 1.485 63.682 62.100 0.162 0.000 1.140 243 T CB -0.291 68.653 68.868 0.126 0.000 0.877 243 T HN 0.941 nan 8.240 nan 0.000 0.457 244 D N 1.165 121.725 120.400 0.266 0.000 2.529 244 D HA 0.526 5.166 4.640 -0.000 0.000 0.273 244 D C -0.144 176.301 176.300 0.241 0.000 1.197 244 D CA -0.732 53.408 54.000 0.234 0.000 1.070 244 D CB 0.796 41.740 40.800 0.239 0.000 1.134 244 D HN 0.287 nan 8.370 nan 0.000 0.590 245 S N -3.172 112.479 115.700 -0.082 0.000 2.685 245 S HA 0.898 5.368 4.470 -0.000 0.000 0.282 245 S C 0.179 174.237 174.600 -0.905 0.000 1.159 245 S CA -0.264 57.567 58.200 -0.614 0.000 0.833 245 S CB 1.707 64.736 63.200 -0.285 0.000 1.151 245 S HN 1.332 nan 8.310 nan 0.000 0.485 246 G N 0.802 108.891 108.800 -1.185 0.000 2.366 246 G HA2 0.330 4.290 3.960 -0.000 0.000 0.190 246 G HA3 0.330 4.290 3.960 -0.000 0.000 0.190 246 G C -1.795 172.847 174.900 -0.430 0.000 1.299 246 G CA -0.131 44.605 45.100 -0.608 0.000 1.056 246 G HN 1.609 nan 8.290 nan 0.000 0.468 247 N N -1.207 117.474 118.700 -0.031 0.000 2.416 247 N HA 0.633 5.373 4.740 -0.000 0.000 0.276 247 N C -0.086 175.594 175.510 0.284 0.000 1.261 247 N CA -0.460 52.692 53.050 0.170 0.000 0.790 247 N CB 1.808 40.333 38.487 0.064 0.000 1.554 247 N HN 1.267 nan 8.380 nan 0.000 0.481 248 I N -3.234 117.485 120.570 0.249 0.000 3.654 248 I HA 0.475 4.645 4.170 -0.000 0.000 0.337 248 I C -0.413 175.753 176.117 0.081 0.000 1.568 248 I CA -0.506 60.896 61.300 0.171 0.000 1.115 248 I CB 0.267 38.366 38.000 0.166 0.000 1.300 248 I HN 0.268 nan 8.210 nan 0.000 0.471 249 D N 2.802 123.241 120.400 0.064 0.000 2.158 249 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 249 D C 2.287 178.593 176.300 0.011 0.000 0.995 249 D CA 1.854 55.869 54.000 0.026 0.000 0.846 249 D CB 0.180 40.992 40.800 0.020 0.000 0.941 249 D HN 0.627 nan 8.370 nan 0.000 0.456 250 A N 0.492 123.323 122.820 0.020 0.000 2.070 250 A HA 0.033 4.353 4.320 -0.000 0.000 0.220 250 A C 2.055 179.633 177.584 -0.009 0.000 1.159 250 A CA 1.685 53.725 52.037 0.006 0.000 0.656 250 A CB -0.211 18.798 19.000 0.016 0.000 0.800 250 A HN 0.227 nan 8.150 nan 0.000 0.453 251 A N -0.800 122.016 122.820 -0.007 0.000 2.387 251 A HA 0.255 4.575 4.320 -0.000 0.000 0.234 251 A C 1.696 179.243 177.584 -0.062 0.000 1.253 251 A CA 0.699 52.718 52.037 -0.029 0.000 0.894 251 A CB -0.305 18.691 19.000 -0.007 0.000 0.963 251 A HN 0.514 nan 8.150 nan 0.000 0.508 252 K N 1.463 121.829 120.400 -0.055 0.000 2.113 252 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 252 K C 0.957 177.495 176.600 -0.104 0.000 1.047 252 K CA 1.946 58.190 56.287 -0.071 0.000 0.928 252 K CB -0.154 32.315 32.500 -0.053 0.000 0.716 252 K HN 0.575 nan 8.250 nan 0.000 0.446 253 D N 0.294 120.627 120.400 -0.113 0.000 2.336 253 D HA -0.022 4.618 4.640 -0.000 0.000 0.229 253 D C 0.497 176.685 176.300 -0.187 0.000 1.061 253 D CA 0.095 54.011 54.000 -0.139 0.000 0.875 253 D CB -0.151 40.568 40.800 -0.135 0.000 0.904 253 D HN 0.253 nan 8.370 nan 0.000 0.525 254 I N 0.970 121.426 120.570 -0.190 0.000 2.392 254 I HA 0.259 4.429 4.170 -0.000 0.000 0.295 254 I C 0.472 176.480 176.117 -0.182 0.000 0.985 254 I CA -1.106 60.064 61.300 -0.217 0.000 1.221 254 I CB 2.115 39.994 38.000 -0.202 0.000 1.366 254 I HN -0.288 nan 8.210 nan 0.000 0.467 255 I N 6.190 126.662 120.570 -0.164 0.000 2.471 255 I HA 0.181 4.351 4.170 -0.000 0.000 0.286 255 I C 0.234 176.265 176.117 -0.143 0.000 1.079 255 I CA 0.105 61.283 61.300 -0.203 0.000 1.398 255 I CB 0.225 38.176 38.000 -0.082 0.000 1.403 255 I HN 0.465 nan 8.210 nan 0.000 0.530 256 R N 5.846 126.164 120.500 -0.303 0.000 2.409 256 R HA 0.448 4.788 4.340 -0.000 0.000 0.313 256 R C -1.505 174.713 176.300 -0.136 0.000 0.953 256 R CA -0.660 55.363 56.100 -0.128 0.000 0.849 256 R CB 1.439 31.670 30.300 -0.114 0.000 1.171 256 R HN 0.405 nan 8.270 nan 0.000 0.458 257 Y N 2.686 123.077 120.300 0.152 0.000 2.361 257 Y HA 0.473 5.023 4.550 -0.000 0.000 0.332 257 Y C 0.123 176.118 175.900 0.160 0.000 1.101 257 Y CA -0.719 57.522 58.100 0.236 0.000 1.137 257 Y CB 1.532 40.145 38.460 0.253 0.000 1.207 257 Y HN 0.436 nan 8.280 nan 0.000 0.463 258 I N 4.536 125.278 120.570 0.285 0.000 2.498 258 I HA 0.507 4.677 4.170 -0.000 0.000 0.290 258 I C -1.489 174.708 176.117 0.133 0.000 1.032 258 I CA -0.652 60.758 61.300 0.183 0.000 1.073 258 I CB 0.982 39.062 38.000 0.133 0.000 1.251 258 I HN 0.522 nan 8.210 nan 0.000 0.426 259 I N 7.405 128.038 120.570 0.104 0.000 2.382 259 I HA 0.451 4.621 4.170 -0.000 0.000 0.285 259 I C 0.365 176.455 176.117 -0.045 0.000 1.007 259 I CA -0.403 60.909 61.300 0.019 0.000 1.142 259 I CB 1.570 39.580 38.000 0.016 0.000 1.289 259 I HN 0.636 nan 8.210 nan 0.000 0.453 260 G N 7.451 116.140 108.800 -0.184 0.000 2.368 260 G HA2 0.768 4.728 3.960 -0.000 0.000 0.320 260 G HA3 0.768 4.728 3.960 -0.000 0.000 0.320 260 G C -0.712 174.101 174.900 -0.145 0.000 1.158 260 G CA -0.372 44.512 45.100 -0.360 0.000 0.912 260 G HN 0.490 nan 8.290 nan 0.000 0.456 261 I N 1.883 122.502 120.570 0.083 0.000 2.465 261 I HA 0.712 4.882 4.170 -0.000 0.000 0.291 261 I C 0.725 176.853 176.117 0.018 0.000 1.014 261 I CA -0.185 61.031 61.300 -0.140 0.000 1.093 261 I CB 1.931 39.549 38.000 -0.636 0.000 1.267 261 I HN 0.962 nan 8.210 nan 0.000 0.431 262 G N 5.322 114.108 108.800 -0.022 0.000 2.512 262 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.210 262 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.210 262 G C 0.381 175.313 174.900 0.053 0.000 1.295 262 G CA 0.077 45.186 45.100 0.016 0.000 0.934 262 G HN 0.868 nan 8.290 nan 0.000 0.554 263 K N -0.540 119.841 120.400 -0.031 0.000 2.283 263 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 263 K C 1.767 178.203 176.600 -0.274 0.000 1.048 263 K CA 2.080 58.272 56.287 -0.159 0.000 0.948 263 K CB -0.177 32.182 32.500 -0.235 0.000 0.742 263 K HN 0.652 nan 8.250 nan 0.000 0.458 264 H N -0.774 118.217 119.070 -0.131 0.000 2.556 264 H HA 0.114 4.670 4.556 -0.000 0.000 0.268 264 H C -0.034 174.998 175.328 -0.493 0.000 0.996 264 H CA 0.578 56.429 56.048 -0.329 0.000 1.157 264 H CB 0.027 29.518 29.762 -0.452 0.000 1.355 264 H HN 0.176 nan 8.280 nan 0.000 0.597 265 F N -0.059 119.952 119.950 0.102 0.000 2.855 265 F HA 0.182 4.709 4.527 -0.000 0.000 0.317 265 F C 1.244 177.068 175.800 0.040 0.000 1.169 265 F CA -0.214 57.832 58.000 0.076 0.000 1.299 265 F CB 0.610 39.651 39.000 0.070 0.000 0.962 265 F HN 0.081 nan 8.300 nan 0.000 0.506 266 Q N 0.043 119.921 119.800 0.130 0.000 2.245 266 Q HA -0.032 4.307 4.340 -0.000 0.000 0.201 266 Q C 1.129 177.178 176.000 0.082 0.000 0.955 266 Q CA 1.017 56.870 55.803 0.084 0.000 0.870 266 Q CB 0.090 28.846 28.738 0.030 0.000 0.945 266 Q HN 0.362 nan 8.270 nan 0.000 0.461 267 T N -1.685 112.923 114.554 0.090 0.000 2.909 267 T HA 0.204 4.554 4.350 -0.000 0.000 0.286 267 T C 0.867 175.623 174.700 0.093 0.000 1.002 267 T CA -0.924 61.221 62.100 0.075 0.000 1.074 267 T CB 1.351 70.255 68.868 0.061 0.000 0.984 267 T HN -0.171 nan 8.240 nan 0.000 0.495 268 K N 1.484 121.923 120.400 0.065 0.000 2.097 268 K HA -0.139 4.180 4.320 -0.000 0.000 0.206 268 K C 2.027 178.653 176.600 0.043 0.000 1.049 268 K CA 1.668 57.987 56.287 0.054 0.000 0.933 268 K CB -0.555 31.965 32.500 0.034 0.000 0.717 268 K HN 0.947 nan 8.250 nan 0.000 0.442 269 E N 1.364 121.589 120.200 0.041 0.000 2.070 269 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 269 E C 1.890 178.530 176.600 0.066 0.000 1.004 269 E CA 2.184 58.603 56.400 0.033 0.000 0.805 269 E CB 0.019 29.740 29.700 0.035 0.000 0.744 269 E HN 0.338 nan 8.360 nan 0.000 0.451 270 S N -0.058 115.716 115.700 0.125 0.000 2.383 270 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 270 S C 2.003 176.811 174.600 0.346 0.000 1.026 270 S CA 1.174 59.507 58.200 0.222 0.000 0.981 270 S CB -0.342 62.986 63.200 0.212 0.000 0.818 270 S HN 0.352 nan 8.310 nan 0.000 0.472 271 Q N 1.115 121.074 119.800 0.264 0.000 2.124 271 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 271 Q C 2.153 178.174 176.000 0.035 0.000 0.977 271 Q CA 1.565 57.461 55.803 0.156 0.000 0.850 271 Q CB -0.268 28.537 28.738 0.111 0.000 0.901 271 Q HN 0.713 nan 8.270 nan 0.000 0.429 272 E N 0.034 120.171 120.200 -0.106 0.000 2.338 272 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 272 E C 1.960 178.407 176.600 -0.256 0.000 1.007 272 E CA 1.353 57.473 56.400 -0.466 0.000 0.849 272 E CB -0.004 29.468 29.700 -0.380 0.000 0.774 272 E HN 0.459 nan 8.360 nan 0.000 0.506 273 T N -0.932 113.609 114.554 -0.021 0.000 3.007 273 T HA -0.068 4.282 4.350 -0.000 0.000 0.270 273 T C 1.747 176.482 174.700 0.058 0.000 1.107 273 T CA 0.574 62.698 62.100 0.039 0.000 1.118 273 T CB -0.153 68.806 68.868 0.152 0.000 0.889 273 T HN 0.110 nan 8.240 nan 0.000 0.506 274 L N -0.373 120.938 121.223 0.147 0.000 2.418 274 L HA 0.143 4.483 4.340 -0.000 0.000 0.218 274 L C 2.660 179.652 176.870 0.204 0.000 1.125 274 L CA 0.665 55.652 54.840 0.245 0.000 0.835 274 L CB -0.657 41.505 42.059 0.171 0.000 0.953 274 L HN 0.428 nan 8.230 nan 0.000 0.454 275 H N 1.128 120.174 119.070 -0.040 0.000 2.421 275 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 275 H C 2.069 177.328 175.328 -0.114 0.000 1.087 275 H CA 1.356 57.375 56.048 -0.047 0.000 1.330 275 H CB 0.178 29.920 29.762 -0.033 0.000 1.388 275 H HN 0.424 nan 8.280 nan 0.000 0.526 276 K N 0.671 120.996 120.400 -0.125 0.000 2.283 276 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 276 K C 1.053 177.467 176.600 -0.311 0.000 1.048 276 K CA 1.350 57.478 56.287 -0.265 0.000 0.948 276 K CB -0.111 32.159 32.500 -0.383 0.000 0.742 276 K HN 0.138 nan 8.250 nan 0.000 0.458 277 F N 1.632 121.541 119.950 -0.069 0.000 2.664 277 F HA 0.288 4.815 4.527 -0.000 0.000 0.296 277 F C 1.311 177.045 175.800 -0.111 0.000 1.125 277 F CA -0.340 57.582 58.000 -0.131 0.000 1.444 277 F CB -0.106 38.797 39.000 -0.162 0.000 1.114 277 F HN 0.043 nan 8.300 nan 0.000 0.576 278 A N -0.360 122.493 122.820 0.054 0.000 2.282 278 A HA 0.596 4.915 4.320 -0.000 0.000 0.319 278 A C 0.576 178.042 177.584 -0.196 0.000 1.121 278 A CA -0.478 51.530 52.037 -0.048 0.000 0.836 278 A CB 0.235 19.232 19.000 -0.004 0.000 1.146 278 A HN 0.053 nan 8.150 nan 0.000 0.494 279 S N 0.676 116.100 115.700 -0.460 0.000 2.589 279 S HA 0.279 4.749 4.470 -0.000 0.000 0.265 279 S C 0.002 174.321 174.600 -0.469 0.000 1.342 279 S CA -0.228 57.553 58.200 -0.698 0.000 1.005 279 S CB 0.204 62.543 63.200 -1.435 0.000 0.909 279 S HN 0.555 nan 8.310 nan 0.000 0.555 280 K N 2.095 122.326 120.400 -0.282 0.000 2.207 280 K HA 0.537 4.857 4.320 -0.000 0.000 0.255 280 K C -2.522 174.169 176.600 0.152 0.000 0.941 280 K CA -2.284 53.989 56.287 -0.023 0.000 0.825 280 K CB 0.613 33.087 32.500 -0.044 0.000 1.119 280 K HN 0.384 nan 8.250 nan 0.000 0.430 281 P HA 0.266 nan 4.420 nan 0.000 0.282 281 P C 0.131 177.472 177.300 0.068 0.000 1.259 281 P CA -0.487 62.657 63.100 0.074 0.000 0.826 281 P CB 1.070 32.789 31.700 0.032 0.000 1.064 282 A N 1.777 124.542 122.820 -0.093 0.000 1.972 282 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 282 A C 2.161 179.648 177.584 -0.163 0.000 1.169 282 A CA 2.131 54.011 52.037 -0.263 0.000 0.635 282 A CB -1.651 16.796 19.000 -0.922 0.000 0.810 282 A HN 0.687 nan 8.150 nan 0.000 0.446 283 S N -0.388 115.250 115.700 -0.103 0.000 2.440 283 S HA -0.231 4.238 4.470 -0.000 0.000 0.238 283 S C 1.702 176.247 174.600 -0.091 0.000 1.010 283 S CA 1.611 59.769 58.200 -0.069 0.000 0.972 283 S CB -0.243 62.932 63.200 -0.041 0.000 0.774 283 S HN 0.772 nan 8.310 nan 0.000 0.501 284 E N -0.292 119.821 120.200 -0.144 0.000 2.201 284 E HA 0.160 4.510 4.350 -0.000 0.000 0.193 284 E C 0.935 177.291 176.600 -0.407 0.000 0.957 284 E CA 0.300 56.498 56.400 -0.336 0.000 0.858 284 E CB 0.036 29.396 29.700 -0.567 0.000 0.816 284 E HN 0.644 nan 8.360 nan 0.000 0.475 285 F N 0.244 120.132 119.950 -0.104 0.000 2.704 285 F HA 0.261 4.788 4.527 -0.000 0.000 0.304 285 F C -0.011 175.769 175.800 -0.033 0.000 1.094 285 F CA -0.394 57.502 58.000 -0.174 0.000 1.275 285 F CB 1.486 40.267 39.000 -0.364 0.000 1.073 285 F HN -0.187 nan 8.300 nan 0.000 0.586 286 V N 2.375 122.336 119.914 0.078 0.000 2.370 286 V HA 0.344 4.464 4.120 -0.000 0.000 0.283 286 V C -0.394 175.722 176.094 0.036 0.000 1.023 286 V CA -0.816 61.511 62.300 0.044 0.000 0.857 286 V CB 1.345 33.141 31.823 -0.045 0.000 0.985 286 V HN -0.090 nan 8.190 nan 0.000 0.443 287 K N 5.518 125.944 120.400 0.042 0.000 2.358 287 K HA 0.590 4.910 4.320 -0.000 0.000 0.260 287 K C -1.135 175.435 176.600 -0.049 0.000 0.956 287 K CA -0.608 55.684 56.287 0.010 0.000 0.834 287 K CB 2.511 35.029 32.500 0.031 0.000 1.102 287 K HN 0.360 nan 8.250 nan 0.000 0.431 288 I N 4.621 125.159 120.570 -0.054 0.000 2.339 288 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 288 I C -0.021 176.059 176.117 -0.060 0.000 0.994 288 I CA -0.754 60.497 61.300 -0.082 0.000 1.191 288 I CB 0.900 38.872 38.000 -0.047 0.000 1.343 288 I HN 0.378 nan 8.210 nan 0.000 0.458 289 L N 5.628 126.798 121.223 -0.088 0.000 2.322 289 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 289 L C 1.274 178.095 176.870 -0.082 0.000 1.014 289 L CA -0.669 54.112 54.840 -0.098 0.000 0.815 289 L CB 1.985 43.943 42.059 -0.169 0.000 1.247 289 L HN 0.553 nan 8.230 nan 0.000 0.421 290 D N 0.239 120.610 120.400 -0.049 0.000 2.234 290 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 290 D C 0.556 176.830 176.300 -0.044 0.000 0.962 290 D CA 0.668 54.654 54.000 -0.024 0.000 0.855 290 D CB 0.183 40.983 40.800 -0.000 0.000 0.951 290 D HN 0.575 nan 8.370 nan 0.000 0.500 291 T N -4.214 110.295 114.554 -0.074 0.000 2.901 291 T HA 0.441 4.791 4.350 -0.000 0.000 0.293 291 T C 0.414 175.032 174.700 -0.136 0.000 1.084 291 T CA -0.849 61.227 62.100 -0.040 0.000 1.008 291 T CB 0.760 69.651 68.868 0.038 0.000 1.170 291 T HN -0.187 nan 8.240 nan 0.000 0.509 292 F N 0.225 120.171 119.950 -0.007 0.000 2.325 292 F HA 0.141 4.668 4.527 -0.000 0.000 0.299 292 F C 2.507 178.279 175.800 -0.047 0.000 1.090 292 F CA 0.782 58.761 58.000 -0.034 0.000 1.392 292 F CB -0.371 38.615 39.000 -0.024 0.000 1.053 292 F HN 0.695 nan 8.300 nan 0.000 0.521 293 E N 0.952 121.226 120.200 0.124 0.000 2.160 293 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 293 E C 1.821 178.435 176.600 0.023 0.000 0.991 293 E CA 1.185 57.623 56.400 0.063 0.000 0.810 293 E CB -0.137 29.595 29.700 0.054 0.000 0.742 293 E HN 0.067 nan 8.360 nan 0.000 0.466 294 K N 0.094 120.488 120.400 -0.011 0.000 2.515 294 K HA -0.070 4.250 4.320 -0.000 0.000 0.196 294 K C 1.929 178.498 176.600 -0.052 0.000 1.038 294 K CA 0.419 56.688 56.287 -0.028 0.000 0.967 294 K CB -0.110 32.359 32.500 -0.051 0.000 0.780 294 K HN 0.314 nan 8.250 nan 0.000 0.483 295 L N 0.841 122.006 121.223 -0.097 0.000 2.131 295 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 295 L C 2.229 179.138 176.870 0.065 0.000 1.092 295 L CA 1.363 56.088 54.840 -0.191 0.000 0.759 295 L CB -0.297 41.563 42.059 -0.331 0.000 0.903 295 L HN 0.149 nan 8.230 nan 0.000 0.435 296 K N -0.177 120.280 120.400 0.095 0.000 2.057 296 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 296 K C 1.665 178.392 176.600 0.211 0.000 1.049 296 K CA 1.571 57.960 56.287 0.171 0.000 0.931 296 K CB -0.167 32.391 32.500 0.096 0.000 0.714 296 K HN 0.239 nan 8.250 nan 0.000 0.440 297 D N 0.917 121.387 120.400 0.118 0.000 2.117 297 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 297 D C 1.745 178.109 176.300 0.105 0.000 0.987 297 D CA 0.747 54.801 54.000 0.091 0.000 0.829 297 D CB -0.179 40.647 40.800 0.042 0.000 0.961 297 D HN -0.004 nan 8.370 nan 0.000 0.460 298 L N -0.155 121.138 121.223 0.117 0.000 2.093 298 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 298 L C 1.995 179.012 176.870 0.244 0.000 1.085 298 L CA 1.243 56.163 54.840 0.133 0.000 0.755 298 L CB -0.645 41.458 42.059 0.073 0.000 0.904 298 L HN -0.025 nan 8.230 nan 0.000 0.435 299 F N 0.106 120.192 119.950 0.227 0.000 2.126 299 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 299 F C 2.249 178.089 175.800 0.067 0.000 1.096 299 F CA 2.173 60.282 58.000 0.181 0.000 1.255 299 F CB -0.850 38.253 39.000 0.173 0.000 0.997 299 F HN 0.073 nan 8.300 nan 0.000 0.479 300 T N 0.195 114.731 114.554 -0.030 0.000 2.803 300 T HA -0.211 4.139 4.350 -0.000 0.000 0.269 300 T C 1.586 176.193 174.700 -0.156 0.000 1.052 300 T CA 1.752 63.766 62.100 -0.144 0.000 1.136 300 T CB -0.377 68.489 68.868 -0.003 0.000 0.864 300 T HN 0.450 nan 8.240 nan 0.000 0.467 301 E N 0.188 120.338 120.200 -0.084 0.000 2.418 301 E HA 0.075 4.425 4.350 -0.000 0.000 0.197 301 E C 0.741 177.277 176.600 -0.106 0.000 1.026 301 E CA -0.145 56.213 56.400 -0.070 0.000 0.862 301 E CB -0.040 29.645 29.700 -0.025 0.000 0.799 301 E HN 0.332 nan 8.360 nan 0.000 0.518 302 L N 0.000 121.116 121.223 -0.178 0.000 2.949 302 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 302 L CA 0.000 54.723 54.840 -0.195 0.000 0.813 302 L CB 0.000 41.904 42.059 -0.259 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502