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_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 V 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 3.958 3.960 -0.003 0.000 0.244 128 G C 0.000 174.842 174.900 -0.097 0.000 0.946 128 G CA 0.000 45.064 45.100 -0.060 0.000 0.502 129 N N -0.331 118.293 118.700 -0.127 0.000 2.456 129 N HA 0.613 5.351 4.740 -0.003 0.000 0.288 129 N C -0.695 174.655 175.510 -0.267 0.000 1.059 129 N CA -0.225 52.720 53.050 -0.176 0.000 0.946 129 N CB 1.998 40.402 38.487 -0.138 0.000 1.150 129 N HN 0.348 nan 8.380 nan 0.000 0.479 130 V N 1.732 121.397 119.914 -0.415 0.000 2.487 130 V HA 0.271 4.389 4.120 -0.003 0.000 0.298 130 V C -0.708 175.158 176.094 -0.380 0.000 1.028 130 V CA -0.864 61.148 62.300 -0.481 0.000 0.860 130 V CB 1.907 33.176 31.823 -0.924 0.000 0.991 130 V HN 0.457 nan 8.190 nan 0.000 0.427 131 D N 4.420 124.680 120.400 -0.233 0.000 2.373 131 D HA 0.511 5.149 4.640 -0.003 0.000 0.227 131 D C -0.585 175.803 176.300 0.147 0.000 1.091 131 D CA 0.084 53.982 54.000 -0.170 0.000 0.840 131 D CB 1.993 42.615 40.800 -0.297 0.000 1.060 131 D HN 0.431 nan 8.370 nan 0.000 0.502 132 L N 2.750 124.065 121.223 0.154 0.000 2.333 132 L HA 0.526 4.864 4.340 -0.003 0.000 0.280 132 L C -1.289 175.653 176.870 0.119 0.000 1.004 132 L CA -0.706 54.219 54.840 0.141 0.000 0.820 132 L CB 1.537 43.632 42.059 0.060 0.000 1.247 132 L HN 0.029 nan 8.230 nan 0.000 0.416 133 V N 4.831 124.771 119.914 0.043 0.000 2.459 133 V HA 0.404 4.522 4.120 -0.003 0.000 0.295 133 V C -0.481 175.551 176.094 -0.104 0.000 1.029 133 V CA -0.385 61.853 62.300 -0.103 0.000 0.874 133 V CB 1.564 33.288 31.823 -0.166 0.000 0.985 133 V HN 0.487 nan 8.190 nan 0.000 0.438 134 F N 4.932 124.947 119.950 0.107 0.000 2.411 134 F HA 0.515 5.040 4.527 -0.003 0.000 0.355 134 F C -0.049 175.891 175.800 0.234 0.000 1.117 134 F CA -0.413 57.697 58.000 0.184 0.000 1.139 134 F CB 1.341 40.431 39.000 0.150 0.000 1.120 134 F HN 0.286 nan 8.300 nan 0.000 0.493 135 L N 7.283 128.756 121.223 0.417 0.000 2.295 135 L HA 0.507 4.845 4.340 -0.003 0.000 0.281 135 L C -1.025 176.174 176.870 0.548 0.000 1.018 135 L CA -0.735 54.316 54.840 0.352 0.000 0.841 135 L CB -0.005 42.117 42.059 0.105 0.000 1.218 135 L HN 0.416 nan 8.230 nan 0.000 0.424 136 F N 1.767 121.963 119.950 0.411 0.000 2.507 136 F HA 0.528 5.052 4.527 -0.004 0.000 0.325 136 F C -0.002 175.897 175.800 0.165 0.000 1.116 136 F CA -1.105 57.078 58.000 0.305 0.000 0.930 136 F CB 0.811 39.893 39.000 0.136 0.000 1.146 136 F HN 0.413 nan 8.300 nan 0.000 0.447 137 D N 2.668 123.097 120.400 0.049 0.000 2.434 137 D HA 0.155 4.793 4.640 -0.003 0.000 0.252 137 D C 0.579 176.849 176.300 -0.051 0.000 1.185 137 D CA 0.450 54.196 54.000 -0.424 0.000 0.886 137 D CB 1.593 42.336 40.800 -0.095 0.000 1.148 137 D HN 0.952 nan 8.370 nan 0.000 0.483 138 G N 2.354 111.040 108.800 -0.189 0.000 4.044 138 G HA2 0.139 4.097 3.960 -0.003 0.000 0.297 138 G HA3 0.139 4.097 3.960 -0.003 0.000 0.297 138 G C 0.475 175.411 174.900 0.060 0.000 1.101 138 G CA -0.133 45.013 45.100 0.076 0.000 0.884 138 G HN 0.484 nan 8.290 nan 0.000 0.538 139 S N -0.235 115.472 115.700 0.012 0.000 2.600 139 S HA 0.245 4.712 4.470 -0.003 0.000 0.265 139 S C 1.871 176.487 174.600 0.027 0.000 1.325 139 S CA -0.054 58.139 58.200 -0.013 0.000 1.002 139 S CB 0.974 64.168 63.200 -0.010 0.000 0.921 139 S HN 0.416 nan 8.310 nan 0.000 0.554 140 M N 0.882 120.449 119.600 -0.055 0.000 2.460 140 M HA -0.041 4.437 4.480 -0.003 0.000 0.263 140 M C 1.635 177.923 176.300 -0.019 0.000 1.071 140 M CA 1.660 56.903 55.300 -0.095 0.000 1.096 140 M CB -0.882 31.663 32.600 -0.092 0.000 1.408 140 M HN 0.726 nan 8.290 nan 0.000 0.463 141 S N 0.846 116.575 115.700 0.050 0.000 2.489 141 S HA 0.195 4.663 4.470 -0.003 0.000 0.228 141 S C 0.796 175.443 174.600 0.078 0.000 0.995 141 S CA -0.136 58.112 58.200 0.081 0.000 0.934 141 S CB -0.675 62.620 63.200 0.158 0.000 0.771 141 S HN 0.557 nan 8.310 nan 0.000 0.522 142 L N 2.701 123.990 121.223 0.111 0.000 2.331 142 L HA 0.295 4.633 4.340 -0.003 0.000 0.278 142 L C 0.472 177.385 176.870 0.072 0.000 1.106 142 L CA -0.611 54.274 54.840 0.075 0.000 0.824 142 L CB 0.631 42.761 42.059 0.118 0.000 1.142 142 L HN 0.199 nan 8.230 nan 0.000 0.443 143 Q N 3.821 123.598 119.800 -0.039 0.000 2.417 143 Q HA 0.121 4.459 4.340 -0.003 0.000 0.241 143 Q C -1.523 174.476 176.000 -0.003 0.000 1.008 143 Q CA -1.629 54.158 55.803 -0.027 0.000 0.901 143 Q CB 0.539 29.235 28.738 -0.071 0.000 1.259 143 Q HN 0.331 nan 8.270 nan 0.000 0.489 144 P HA -0.178 nan 4.420 nan 0.000 0.216 144 P C 0.237 177.546 177.300 0.015 0.000 1.153 144 P CA 1.471 64.607 63.100 0.060 0.000 0.858 144 P CB 0.278 32.004 31.700 0.043 0.000 0.789 145 D N -0.854 119.522 120.400 -0.040 0.000 2.144 145 D HA -0.151 4.487 4.640 -0.003 0.000 0.199 145 D C 1.910 178.120 176.300 -0.149 0.000 0.984 145 D CA 1.032 54.989 54.000 -0.071 0.000 0.834 145 D CB -0.337 40.425 40.800 -0.064 0.000 0.955 145 D HN 0.346 nan 8.370 nan 0.000 0.465 146 E N -0.540 119.494 120.200 -0.276 0.000 2.072 146 E HA -0.123 4.225 4.350 -0.003 0.000 0.190 146 E C 1.683 178.060 176.600 -0.371 0.000 0.982 146 E CA 0.338 56.363 56.400 -0.626 0.000 0.803 146 E CB -0.123 28.893 29.700 -1.140 0.000 0.755 146 E HN 0.253 nan 8.360 nan 0.000 0.453 147 F N 2.069 121.799 119.950 -0.366 0.000 2.134 147 F HA -0.243 4.282 4.527 -0.003 0.000 0.299 147 F C 2.471 178.150 175.800 -0.202 0.000 1.097 147 F CA 1.665 59.479 58.000 -0.310 0.000 1.264 147 F CB -0.051 38.631 39.000 -0.531 0.000 1.001 147 F HN -0.065 nan 8.300 nan 0.000 0.479 148 Q N 0.860 120.589 119.800 -0.119 0.000 2.170 148 Q HA -0.178 4.160 4.340 -0.003 0.000 0.203 148 Q C 2.029 177.914 176.000 -0.192 0.000 0.976 148 Q CA 1.820 57.519 55.803 -0.173 0.000 0.858 148 Q CB -0.259 28.435 28.738 -0.074 0.000 0.907 148 Q HN 0.398 nan 8.270 nan 0.000 0.433 149 K N -0.346 119.971 120.400 -0.139 0.000 2.097 149 K HA -0.082 4.236 4.320 -0.003 0.000 0.206 149 K C 2.002 178.562 176.600 -0.066 0.000 1.049 149 K CA 1.349 57.595 56.287 -0.069 0.000 0.933 149 K CB -0.150 32.360 32.500 0.016 0.000 0.717 149 K HN 0.285 nan 8.250 nan 0.000 0.442 150 I N 1.166 121.664 120.570 -0.120 0.000 2.226 150 I HA -0.296 3.872 4.170 -0.003 0.000 0.245 150 I C 2.174 178.108 176.117 -0.305 0.000 1.100 150 I CA 1.218 62.436 61.300 -0.138 0.000 1.374 150 I CB -0.291 37.624 38.000 -0.141 0.000 1.057 150 I HN 0.120 nan 8.210 nan 0.000 0.413 151 L N 0.233 121.166 121.223 -0.485 0.000 2.046 151 L HA -0.237 4.101 4.340 -0.003 0.000 0.208 151 L C 2.148 178.786 176.870 -0.387 0.000 1.077 151 L CA 1.329 55.844 54.840 -0.542 0.000 0.747 151 L CB -0.751 40.996 42.059 -0.520 0.000 0.896 151 L HN 0.260 nan 8.230 nan 0.000 0.432 152 D N -0.350 119.887 120.400 -0.271 0.000 2.144 152 D HA -0.198 4.439 4.640 -0.003 0.000 0.200 152 D C 1.861 178.006 176.300 -0.258 0.000 0.978 152 D CA 1.022 54.881 54.000 -0.236 0.000 0.833 152 D CB -0.172 40.531 40.800 -0.163 0.000 0.961 152 D HN 0.203 nan 8.370 nan 0.000 0.470 153 F N 1.073 120.821 119.950 -0.337 0.000 2.102 153 F HA -0.145 4.380 4.527 -0.004 0.000 0.298 153 F C 2.271 177.808 175.800 -0.438 0.000 1.105 153 F CA 1.302 59.097 58.000 -0.341 0.000 1.239 153 F CB -0.270 38.612 39.000 -0.198 0.000 0.991 153 F HN -0.162 nan 8.300 nan 0.000 0.474 154 M N 0.233 119.466 119.600 -0.612 0.000 2.080 154 M HA -0.246 4.232 4.480 -0.003 0.000 0.260 154 M C 2.149 177.958 176.300 -0.819 0.000 1.068 154 M CA 1.912 56.576 55.300 -1.060 0.000 1.109 154 M CB -0.528 31.358 32.600 -1.190 0.000 1.342 154 M HN 0.066 nan 8.290 nan 0.000 0.405 155 K N 0.157 120.207 120.400 -0.583 0.000 2.063 155 K HA -0.172 4.145 4.320 -0.003 0.000 0.208 155 K C 1.560 177.889 176.600 -0.452 0.000 1.048 155 K CA 1.407 57.428 56.287 -0.443 0.000 0.928 155 K CB -0.279 32.019 32.500 -0.338 0.000 0.713 155 K HN 0.286 nan 8.250 nan 0.000 0.442 156 D N 0.472 120.529 120.400 -0.572 0.000 2.117 156 D HA -0.127 4.511 4.640 -0.003 0.000 0.197 156 D C 1.957 177.911 176.300 -0.577 0.000 0.987 156 D CA 0.921 54.490 54.000 -0.719 0.000 0.829 156 D CB -0.171 39.860 40.800 -1.282 0.000 0.961 156 D HN -0.062 nan 8.370 nan 0.000 0.460 157 V N 0.773 120.329 119.914 -0.598 0.000 2.358 157 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 157 V C 2.508 178.441 176.094 -0.268 0.000 1.047 157 V CA 1.229 63.352 62.300 -0.294 0.000 1.035 157 V CB -0.331 31.306 31.823 -0.309 0.000 0.658 157 V HN 0.208 nan 8.190 nan 0.000 0.452 158 M N -0.744 118.590 119.600 -0.445 0.000 2.175 158 M HA -0.185 4.293 4.480 -0.003 0.000 0.264 158 M C 2.285 178.471 176.300 -0.191 0.000 1.063 158 M CA 1.780 56.753 55.300 -0.545 0.000 1.119 158 M CB -0.434 31.803 32.600 -0.604 0.000 1.377 158 M HN 0.226 nan 8.290 nan 0.000 0.415 159 K N 0.158 120.457 120.400 -0.167 0.000 2.057 159 K HA -0.185 4.133 4.320 -0.003 0.000 0.207 159 K C 2.006 178.590 176.600 -0.027 0.000 1.049 159 K CA 1.170 57.411 56.287 -0.076 0.000 0.931 159 K CB -0.123 32.316 32.500 -0.101 0.000 0.714 159 K HN -0.000 nan 8.250 nan 0.000 0.440 160 K N 1.246 121.640 120.400 -0.011 0.000 2.097 160 K HA -0.074 4.244 4.320 -0.003 0.000 0.206 160 K C 1.196 177.754 176.600 -0.069 0.000 1.049 160 K CA 1.211 57.509 56.287 0.018 0.000 0.933 160 K CB 0.081 32.644 32.500 0.106 0.000 0.717 160 K HN 0.058 nan 8.250 nan 0.000 0.442 161 L N 1.253 122.428 121.223 -0.081 0.000 2.791 161 L HA 0.198 4.536 4.340 -0.003 0.000 0.239 161 L C -0.062 176.836 176.870 0.046 0.000 1.203 161 L CA -0.533 54.223 54.840 -0.140 0.000 1.002 161 L CB 0.135 42.084 42.059 -0.183 0.000 1.295 161 L HN 0.091 nan 8.230 nan 0.000 0.504 162 S N -0.749 114.993 115.700 0.070 0.000 2.576 162 S HA 0.118 4.586 4.470 -0.003 0.000 0.276 162 S C 0.789 175.441 174.600 0.085 0.000 1.339 162 S CA -0.549 57.737 58.200 0.143 0.000 1.039 162 S CB 0.591 63.846 63.200 0.091 0.000 0.902 162 S HN 0.468 nan 8.310 nan 0.000 0.516 163 N N 0.164 118.933 118.700 0.115 0.000 2.740 163 N HA -0.151 4.586 4.740 -0.003 0.000 0.248 163 N C 0.118 175.670 175.510 0.070 0.000 1.062 163 N CA 1.439 54.537 53.050 0.080 0.000 0.704 163 N CB -2.185 36.334 38.487 0.054 0.000 0.968 163 N HN 1.082 nan 8.380 nan 0.000 0.547 164 T N -4.846 109.761 114.554 0.088 0.000 2.773 164 T HA 0.570 4.918 4.350 -0.003 0.000 0.278 164 T C 1.151 175.949 174.700 0.163 0.000 1.011 164 T CA -0.021 62.141 62.100 0.104 0.000 1.014 164 T CB 1.317 70.158 68.868 -0.045 0.000 1.293 164 T HN 0.045 nan 8.240 nan 0.000 0.554 165 S N -1.356 114.451 115.700 0.179 0.000 2.650 165 S HA 0.176 4.644 4.470 -0.003 0.000 0.219 165 S C -0.128 174.467 174.600 -0.007 0.000 0.960 165 S CA -0.533 57.714 58.200 0.079 0.000 0.925 165 S CB -1.071 62.148 63.200 0.032 0.000 0.775 165 S HN 0.595 nan 8.310 nan 0.000 0.525 166 Y N 2.328 122.572 120.300 -0.094 0.000 2.411 166 Y HA 0.437 4.985 4.550 -0.003 0.000 0.333 166 Y C 0.704 176.372 175.900 -0.387 0.000 1.186 166 Y CA -0.188 57.722 58.100 -0.317 0.000 1.381 166 Y CB 0.479 38.667 38.460 -0.454 0.000 1.273 166 Y HN 0.270 nan 8.280 nan 0.000 0.546 167 Q N 2.691 122.264 119.800 -0.378 0.000 2.365 167 Q HA 0.575 4.913 4.340 -0.003 0.000 0.269 167 Q C -1.920 173.823 176.000 -0.428 0.000 1.061 167 Q CA -0.659 54.996 55.803 -0.247 0.000 0.816 167 Q CB 1.321 30.053 28.738 -0.010 0.000 1.325 167 Q HN 0.630 nan 8.270 nan 0.000 0.446 168 F N 0.729 120.648 119.950 -0.051 0.000 2.561 168 F HA 0.860 5.385 4.527 -0.003 0.000 0.321 168 F C -0.015 175.784 175.800 -0.002 0.000 1.065 168 F CA -0.770 57.247 58.000 0.028 0.000 0.934 168 F CB 2.286 41.230 39.000 -0.095 0.000 1.215 168 F HN 0.593 nan 8.300 nan 0.000 0.471 169 A N 1.078 123.754 122.820 -0.240 0.000 2.515 169 A HA 0.959 5.277 4.320 -0.003 0.000 0.296 169 A C -1.705 175.470 177.584 -0.680 0.000 1.094 169 A CA -0.711 50.855 52.037 -0.785 0.000 0.718 169 A CB 1.532 19.784 19.000 -1.246 0.000 1.307 169 A HN 1.098 nan 8.150 nan 0.000 0.408 170 A N 0.408 122.624 122.820 -1.007 0.000 2.393 170 A HA 0.711 5.029 4.320 -0.003 0.000 0.306 170 A C -1.316 176.229 177.584 -0.065 0.000 1.050 170 A CA -0.462 51.380 52.037 -0.325 0.000 0.724 170 A CB 1.480 20.310 19.000 -0.283 0.000 1.248 170 A HN 1.407 nan 8.150 nan 0.000 0.424 171 V N 2.615 122.619 119.914 0.150 0.000 2.483 171 V HA 0.389 4.507 4.120 -0.003 0.000 0.297 171 V C -0.039 175.984 176.094 -0.118 0.000 1.027 171 V CA -0.492 61.860 62.300 0.086 0.000 0.855 171 V CB 1.561 33.457 31.823 0.122 0.000 0.995 171 V HN 0.988 nan 8.190 nan 0.000 0.424 172 Q N 4.117 123.701 119.800 -0.361 0.000 2.261 172 Q HA 0.597 4.935 4.340 -0.003 0.000 0.252 172 Q C -1.353 174.543 176.000 -0.173 0.000 0.915 172 Q CA -0.486 54.852 55.803 -0.775 0.000 0.915 172 Q CB 1.352 29.737 28.738 -0.588 0.000 1.204 172 Q HN 0.731 nan 8.270 nan 0.000 0.421 173 F N 1.207 121.002 119.950 -0.259 0.000 2.565 173 F HA 0.733 5.258 4.527 -0.003 0.000 0.313 173 F C -0.528 175.258 175.800 -0.022 0.000 1.091 173 F CA -0.614 57.366 58.000 -0.034 0.000 0.915 173 F CB 1.826 40.881 39.000 0.092 0.000 1.208 173 F HN 0.485 nan 8.300 nan 0.000 0.453 174 S N 1.501 117.164 115.700 -0.062 0.000 4.055 174 S HA 0.221 4.689 4.470 -0.003 0.000 0.180 174 S C 1.083 175.683 174.600 -0.002 0.000 1.191 174 S CA 0.663 58.784 58.200 -0.132 0.000 1.195 174 S CB 0.481 63.587 63.200 -0.158 0.000 1.932 174 S HN 0.771 nan 8.310 nan 0.000 0.781 175 T N 1.251 115.751 114.554 -0.090 0.000 2.851 175 T HA 0.253 4.601 4.350 -0.003 0.000 0.262 175 T C 0.941 175.450 174.700 -0.319 0.000 1.043 175 T CA 1.241 63.275 62.100 -0.110 0.000 1.140 175 T CB -0.192 68.613 68.868 -0.105 0.000 0.872 175 T HN 0.330 nan 8.240 nan 0.000 0.446 176 S N -0.974 114.451 115.700 -0.459 0.000 2.798 176 S HA 0.682 5.150 4.470 -0.003 0.000 0.312 176 S C -1.876 172.214 174.600 -0.851 0.000 1.122 176 S CA -0.916 56.731 58.200 -0.921 0.000 0.949 176 S CB 0.667 63.562 63.200 -0.508 0.000 1.235 176 S HN 0.313 nan 8.310 nan 0.000 0.552 177 Y N 0.579 120.731 120.300 -0.247 0.000 2.425 177 Y HA 0.611 5.159 4.550 -0.003 0.000 0.344 177 Y C -0.125 175.532 175.900 -0.406 0.000 0.969 177 Y CA -0.882 56.966 58.100 -0.420 0.000 1.052 177 Y CB 1.551 39.472 38.460 -0.898 0.000 1.215 177 Y HN 0.480 nan 8.280 nan 0.000 0.451 178 K N 1.549 121.879 120.400 -0.116 0.000 2.471 178 K HA 0.415 4.733 4.320 -0.003 0.000 0.252 178 K C -1.269 175.374 176.600 0.073 0.000 0.938 178 K CA -0.561 55.714 56.287 -0.019 0.000 0.796 178 K CB 1.541 34.043 32.500 0.003 0.000 1.161 178 K HN 0.729 nan 8.250 nan 0.000 0.425 179 T N 4.121 118.774 114.554 0.166 0.000 2.738 179 T HA 0.057 4.405 4.350 -0.003 0.000 0.293 179 T C 0.892 175.666 174.700 0.122 0.000 0.913 179 T CA -0.283 61.902 62.100 0.143 0.000 1.103 179 T CB 0.824 69.782 68.868 0.150 0.000 0.880 179 T HN 0.518 nan 8.240 nan 0.000 0.526 180 E N 2.282 122.553 120.200 0.117 0.000 2.122 180 E HA 0.088 4.436 4.350 -0.003 0.000 0.190 180 E C 0.365 177.153 176.600 0.314 0.000 0.977 180 E CA 0.790 57.322 56.400 0.220 0.000 0.820 180 E CB 0.213 30.103 29.700 0.317 0.000 0.770 180 E HN 0.779 nan 8.360 nan 0.000 0.462 181 F N 0.220 120.257 119.950 0.144 0.000 2.641 181 F HA 0.424 4.949 4.527 -0.004 0.000 0.308 181 F C -1.206 174.626 175.800 0.054 0.000 1.105 181 F CA -1.608 56.471 58.000 0.131 0.000 0.964 181 F CB 1.068 40.170 39.000 0.171 0.000 1.294 181 F HN -0.283 nan 8.300 nan 0.000 0.442 182 D N 1.478 122.012 120.400 0.224 0.000 2.494 182 D HA 0.356 4.994 4.640 -0.003 0.000 0.259 182 D C 0.513 176.913 176.300 0.168 0.000 1.109 182 D CA -0.691 53.304 54.000 -0.008 0.000 1.040 182 D CB 0.494 41.309 40.800 0.024 0.000 1.175 182 D HN 0.472 nan 8.370 nan 0.000 0.584 183 F N -0.290 119.780 119.950 0.200 0.000 2.161 183 F HA -0.156 4.369 4.527 -0.003 0.000 0.300 183 F C 2.635 178.594 175.800 0.266 0.000 1.089 183 F CA 1.313 59.455 58.000 0.236 0.000 1.282 183 F CB -0.257 38.810 39.000 0.112 0.000 1.010 183 F HN 0.200 nan 8.300 nan 0.000 0.485 184 S N -0.295 115.619 115.700 0.356 0.000 2.382 184 S HA -0.185 4.283 4.470 -0.003 0.000 0.228 184 S C 1.597 176.311 174.600 0.191 0.000 1.027 184 S CA 1.366 59.701 58.200 0.224 0.000 0.991 184 S CB -0.341 62.954 63.200 0.159 0.000 0.823 184 S HN 0.352 nan 8.310 nan 0.000 0.469 185 D N 0.178 120.749 120.400 0.286 0.000 2.117 185 D HA -0.108 4.530 4.640 -0.003 0.000 0.197 185 D C 1.648 178.138 176.300 0.316 0.000 0.987 185 D CA 1.033 55.236 54.000 0.339 0.000 0.829 185 D CB -0.374 40.714 40.800 0.479 0.000 0.961 185 D HN 0.471 nan 8.370 nan 0.000 0.460 186 Y N 1.851 122.324 120.300 0.288 0.000 2.145 186 Y HA -0.223 4.324 4.550 -0.004 0.000 0.286 186 Y C 2.262 178.252 175.900 0.150 0.000 1.145 186 Y CA 1.110 59.345 58.100 0.226 0.000 1.148 186 Y CB -0.460 38.252 38.460 0.421 0.000 0.981 186 Y HN -0.224 nan 8.280 nan 0.000 0.507 187 V N 0.973 120.943 119.914 0.093 0.000 2.392 187 V HA -0.328 3.790 4.120 -0.003 0.000 0.249 187 V C 2.448 178.420 176.094 -0.204 0.000 1.059 187 V CA 2.356 64.621 62.300 -0.058 0.000 1.051 187 V CB -0.704 31.157 31.823 0.063 0.000 0.658 187 V HN 0.377 nan 8.190 nan 0.000 0.455 188 K N -1.151 119.086 120.400 -0.271 0.000 2.001 188 K HA -0.188 4.130 4.320 -0.003 0.000 0.208 188 K C 1.937 178.169 176.600 -0.614 0.000 1.048 188 K CA 2.134 58.079 56.287 -0.569 0.000 0.932 188 K CB -0.199 31.757 32.500 -0.906 0.000 0.715 188 K HN 0.561 nan 8.250 nan 0.000 0.437 189 W N 0.240 121.463 121.300 -0.127 0.000 2.762 189 W HA 0.233 4.891 4.660 -0.003 0.000 0.265 189 W C 0.208 176.597 176.519 -0.217 0.000 1.263 189 W CA -0.502 56.756 57.345 -0.145 0.000 1.411 189 W CB 0.381 29.765 29.460 -0.127 0.000 1.065 189 W HN -0.063 nan 8.180 nan 0.000 0.609 190 K N 1.361 121.637 120.400 -0.206 0.000 3.010 190 K HA -0.264 4.054 4.320 -0.003 0.000 0.255 190 K C -0.888 175.640 176.600 -0.120 0.000 0.929 190 K CA 1.181 57.239 56.287 -0.382 0.000 0.687 190 K CB -1.193 31.115 32.500 -0.319 0.000 1.304 190 K HN 0.051 nan 8.250 nan 0.000 0.479 191 D N -1.335 119.033 120.400 -0.054 0.000 2.358 191 D HA 0.218 4.856 4.640 -0.003 0.000 0.253 191 D C -2.027 174.205 176.300 -0.113 0.000 1.288 191 D CA -2.482 51.485 54.000 -0.054 0.000 0.950 191 D CB 1.518 42.297 40.800 -0.034 0.000 1.197 191 D HN -0.252 nan 8.370 nan 0.000 0.550 192 P HA -0.126 nan 4.420 nan 0.000 0.216 192 P C 0.872 178.048 177.300 -0.206 0.000 1.153 192 P CA 0.986 63.977 63.100 -0.183 0.000 0.858 192 P CB 0.424 32.017 31.700 -0.178 0.000 0.789 193 D N -0.781 119.513 120.400 -0.177 0.000 2.117 193 D HA -0.131 4.507 4.640 -0.003 0.000 0.197 193 D C 1.962 178.136 176.300 -0.209 0.000 0.987 193 D CA 1.648 55.540 54.000 -0.179 0.000 0.829 193 D CB -0.506 40.205 40.800 -0.148 0.000 0.961 193 D HN 0.099 nan 8.370 nan 0.000 0.460 194 A N 0.893 123.582 122.820 -0.218 0.000 1.898 194 A HA -0.085 4.233 4.320 -0.003 0.000 0.216 194 A C 2.398 179.786 177.584 -0.326 0.000 1.181 194 A CA 0.723 52.588 52.037 -0.286 0.000 0.620 194 A CB -0.739 18.087 19.000 -0.290 0.000 0.819 194 A HN 0.169 nan 8.150 nan 0.000 0.442 195 L N -1.067 119.973 121.223 -0.306 0.000 2.201 195 L HA -0.035 4.303 4.340 -0.003 0.000 0.212 195 L C 1.507 178.294 176.870 -0.138 0.000 1.105 195 L CA 0.736 55.375 54.840 -0.334 0.000 0.775 195 L CB -0.168 41.433 42.059 -0.764 0.000 0.913 195 L HN 0.325 nan 8.230 nan 0.000 0.440 196 L N -1.106 120.031 121.223 -0.144 0.000 2.857 196 L HA 0.082 4.420 4.340 -0.003 0.000 0.249 196 L C 1.975 178.777 176.870 -0.114 0.000 1.172 196 L CA -0.055 54.753 54.840 -0.054 0.000 0.980 196 L CB 0.085 42.081 42.059 -0.105 0.000 1.299 196 L HN 0.091 nan 8.230 nan 0.000 0.535 197 K N 0.282 120.536 120.400 -0.244 0.000 2.097 197 K HA -0.136 4.182 4.320 -0.003 0.000 0.205 197 K C 1.113 177.569 176.600 -0.240 0.000 1.050 197 K CA 1.435 57.530 56.287 -0.320 0.000 0.938 197 K CB 0.061 32.245 32.500 -0.525 0.000 0.718 197 K HN 0.479 nan 8.250 nan 0.000 0.442 198 H N -0.503 118.576 119.070 0.014 0.000 2.524 198 H HA 0.143 4.697 4.556 -0.004 0.000 0.280 198 H C -0.423 174.957 175.328 0.087 0.000 1.018 198 H CA -0.776 55.295 56.048 0.037 0.000 1.165 198 H CB 0.587 30.364 29.762 0.025 0.000 1.411 198 H HN -0.123 nan 8.280 nan 0.000 0.569 199 V N 2.543 122.574 119.914 0.194 0.000 2.585 199 V HA -0.007 4.110 4.120 -0.003 0.000 0.296 199 V C 0.355 176.608 176.094 0.265 0.000 1.035 199 V CA 0.116 62.572 62.300 0.260 0.000 1.084 199 V CB 0.652 32.655 31.823 0.301 0.000 0.953 199 V HN 0.277 nan 8.190 nan 0.000 0.483 200 K N 3.731 124.272 120.400 0.235 0.000 2.323 200 K HA 0.327 4.645 4.320 -0.003 0.000 0.259 200 K C -0.264 176.407 176.600 0.118 0.000 0.947 200 K CA -0.619 55.762 56.287 0.156 0.000 0.819 200 K CB 1.526 34.075 32.500 0.082 0.000 1.109 200 K HN 0.835 nan 8.250 nan 0.000 0.429 201 H N 3.804 122.760 119.070 -0.190 0.000 2.975 201 H HA 0.032 4.587 4.556 -0.003 0.000 0.303 201 H C 0.965 176.087 175.328 -0.343 0.000 1.023 201 H CA -0.061 55.617 56.048 -0.616 0.000 1.473 201 H CB 0.625 29.802 29.762 -0.975 0.000 1.498 201 H HN 0.503 nan 8.280 nan 0.000 0.549 202 M N 4.388 123.916 119.600 -0.120 0.000 2.132 202 M HA -0.117 4.361 4.480 -0.003 0.000 0.263 202 M C 1.028 177.164 176.300 -0.274 0.000 1.065 202 M CA 1.116 56.318 55.300 -0.163 0.000 1.122 202 M CB 0.121 32.649 32.600 -0.120 0.000 1.365 202 M HN 0.748 nan 8.290 nan 0.000 0.411 203 L N 0.064 121.036 121.223 -0.417 0.000 3.730 203 L HA -0.251 4.086 4.340 -0.003 0.000 0.410 203 L C -0.194 176.536 176.870 -0.232 0.000 1.234 203 L CA -0.267 54.301 54.840 -0.453 0.000 0.911 203 L CB -2.124 39.630 42.059 -0.508 0.000 1.942 203 L HN 0.301 nan 8.230 nan 0.000 0.860 204 L N -1.865 119.258 121.223 -0.166 0.000 2.876 204 L HA 0.575 4.913 4.340 -0.003 0.000 0.227 204 L C 0.818 177.644 176.870 -0.073 0.000 2.036 204 L CA -1.001 53.772 54.840 -0.111 0.000 2.532 204 L CB 0.341 42.335 42.059 -0.108 0.000 2.567 204 L HN -0.027 nan 8.230 nan 0.000 0.601 205 L N -1.001 120.194 121.223 -0.046 0.000 2.970 205 L HA 0.409 4.747 4.340 -0.003 0.000 0.214 205 L C -0.316 176.565 176.870 0.019 0.000 1.317 205 L CA -0.267 54.571 54.840 -0.004 0.000 1.187 205 L CB 0.728 42.796 42.059 0.016 0.000 2.155 205 L HN 0.409 nan 8.230 nan 0.000 0.554 206 T N 0.510 115.121 114.554 0.096 0.000 3.418 206 T HA 0.223 4.571 4.350 -0.003 0.000 0.315 206 T C -0.463 174.430 174.700 0.322 0.000 1.447 206 T CA -0.449 61.767 62.100 0.193 0.000 1.641 206 T CB -0.254 68.716 68.868 0.170 0.000 0.904 206 T HN 0.260 nan 8.240 nan 0.000 0.640 207 N N 1.846 120.776 118.700 0.383 0.000 3.245 207 N HA 0.129 4.867 4.740 -0.003 0.000 0.296 207 N C 1.331 177.025 175.510 0.307 0.000 1.254 207 N CA -0.072 53.196 53.050 0.363 0.000 1.190 207 N CB 0.781 39.475 38.487 0.346 0.000 1.460 207 N HN 0.394 nan 8.380 nan 0.000 0.538 208 T N -0.525 114.107 114.554 0.130 0.000 2.746 208 T HA -0.067 4.281 4.350 -0.003 0.000 0.267 208 T C 1.563 176.010 174.700 -0.422 0.000 1.039 208 T CA 1.043 62.902 62.100 -0.402 0.000 1.142 208 T CB -0.215 68.250 68.868 -0.671 0.000 0.866 208 T HN 0.332 nan 8.240 nan 0.000 0.444 209 F N 1.692 121.591 119.950 -0.086 0.000 2.069 209 F HA 0.000 4.525 4.527 -0.004 0.000 0.298 209 F C 2.814 178.571 175.800 -0.073 0.000 1.113 209 F CA 1.262 59.270 58.000 0.013 0.000 1.214 209 F CB -0.966 38.118 39.000 0.139 0.000 0.978 209 F HN 0.236 nan 8.300 nan 0.000 0.474 210 G N -0.654 108.243 108.800 0.161 0.000 2.442 210 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.219 210 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.219 210 G C 1.832 176.412 174.900 -0.533 0.000 1.141 210 G CA 0.845 45.947 45.100 0.004 0.000 0.763 210 G HN 0.476 nan 8.290 nan 0.000 0.554 211 A N 0.754 123.168 122.820 -0.678 0.000 1.877 211 A HA 0.059 4.377 4.320 -0.003 0.000 0.216 211 A C 2.401 179.701 177.584 -0.473 0.000 1.186 211 A CA 1.284 52.789 52.037 -0.887 0.000 0.620 211 A CB -0.349 18.174 19.000 -0.796 0.000 0.822 211 A HN 0.369 nan 8.150 nan 0.000 0.443 212 I N 0.134 120.477 120.570 -0.379 0.000 2.179 212 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 212 I C 2.179 178.242 176.117 -0.091 0.000 1.088 212 I CA 1.208 62.383 61.300 -0.209 0.000 1.357 212 I CB -0.475 37.408 38.000 -0.194 0.000 1.051 212 I HN 0.336 nan 8.210 nan 0.000 0.409 213 N N 0.273 118.931 118.700 -0.070 0.000 2.149 213 N HA -0.260 4.478 4.740 -0.003 0.000 0.188 213 N C 1.875 177.374 175.510 -0.018 0.000 1.019 213 N CA 1.547 54.589 53.050 -0.013 0.000 0.857 213 N CB -0.447 38.056 38.487 0.026 0.000 0.997 213 N HN 0.431 nan 8.380 nan 0.000 0.426 214 Y N 1.984 122.148 120.300 -0.227 0.000 2.181 214 Y HA -0.165 4.383 4.550 -0.003 0.000 0.288 214 Y C 2.290 178.131 175.900 -0.098 0.000 1.146 214 Y CA 1.181 59.170 58.100 -0.185 0.000 1.164 214 Y CB -0.352 37.885 38.460 -0.371 0.000 0.982 214 Y HN -0.223 nan 8.280 nan 0.000 0.515 215 V N 0.643 120.529 119.914 -0.046 0.000 2.295 215 V HA -0.334 3.784 4.120 -0.003 0.000 0.246 215 V C 2.709 178.822 176.094 0.032 0.000 1.049 215 V CA 1.858 64.116 62.300 -0.069 0.000 1.024 215 V CB -1.585 30.250 31.823 0.020 0.000 0.648 215 V HN 0.588 nan 8.190 nan 0.000 0.447 216 A N 0.524 123.394 122.820 0.083 0.000 1.933 216 A HA -0.225 4.093 4.320 -0.003 0.000 0.218 216 A C 2.423 180.057 177.584 0.084 0.000 1.175 216 A CA 2.674 54.795 52.037 0.140 0.000 0.628 216 A CB -0.726 18.308 19.000 0.056 0.000 0.814 216 A HN 0.655 nan 8.150 nan 0.000 0.444 217 T N -4.558 109.987 114.554 -0.015 0.000 3.023 217 T HA 0.141 4.489 4.350 -0.003 0.000 0.249 217 T C 1.282 175.925 174.700 -0.096 0.000 1.050 217 T CA 0.855 62.935 62.100 -0.034 0.000 1.088 217 T CB 0.152 69.004 68.868 -0.027 0.000 0.946 217 T HN 0.331 nan 8.240 nan 0.000 0.480 218 E N 0.582 120.626 120.200 -0.258 0.000 2.465 218 E HA 0.276 4.624 4.350 -0.003 0.000 0.209 218 E C 1.822 178.239 176.600 -0.306 0.000 0.951 218 E CA 0.267 56.454 56.400 -0.356 0.000 0.997 218 E CB 0.917 30.176 29.700 -0.735 0.000 1.025 218 E HN 0.424 nan 8.360 nan 0.000 0.500 219 V N -0.312 119.436 119.914 -0.277 0.000 2.908 219 V HA 0.126 4.244 4.120 -0.003 0.000 0.240 219 V C 0.754 176.785 176.094 -0.105 0.000 1.117 219 V CA 0.349 62.498 62.300 -0.252 0.000 1.133 219 V CB -0.014 31.573 31.823 -0.393 0.000 0.857 219 V HN 0.042 nan 8.190 nan 0.000 0.478 220 F N 2.531 122.526 119.950 0.076 0.000 2.661 220 F HA 0.402 4.927 4.527 -0.003 0.000 0.356 220 F C 0.851 176.682 175.800 0.051 0.000 1.244 220 F CA 0.171 58.245 58.000 0.124 0.000 1.290 220 F CB -0.248 38.784 39.000 0.054 0.000 1.677 220 F HN -0.059 nan 8.300 nan 0.000 0.649 221 R N 0.942 121.559 120.500 0.194 0.000 2.561 221 R HA 0.194 4.532 4.340 -0.003 0.000 0.297 221 R C 0.984 177.348 176.300 0.106 0.000 0.969 221 R CA -0.670 55.498 56.100 0.113 0.000 0.879 221 R CB 1.655 31.995 30.300 0.066 0.000 1.178 221 R HN 0.450 nan 8.270 nan 0.000 0.445 222 E N 1.463 121.703 120.200 0.068 0.000 2.130 222 E HA -0.269 4.079 4.350 -0.003 0.000 0.196 222 E C 0.638 177.274 176.600 0.060 0.000 0.998 222 E CA 1.729 58.158 56.400 0.048 0.000 0.806 222 E CB 0.257 29.972 29.700 0.026 0.000 0.738 222 E HN 0.523 nan 8.360 nan 0.000 0.459 223 E N 0.388 120.625 120.200 0.061 0.000 2.204 223 E HA -0.120 4.228 4.350 -0.003 0.000 0.195 223 E C 1.521 178.170 176.600 0.083 0.000 0.990 223 E CA 0.734 57.170 56.400 0.060 0.000 0.821 223 E CB 0.018 29.748 29.700 0.050 0.000 0.750 223 E HN 0.260 nan 8.360 nan 0.000 0.477 224 L N -0.923 120.366 121.223 0.111 0.000 2.653 224 L HA 0.342 4.679 4.340 -0.003 0.000 0.231 224 L C 1.030 178.041 176.870 0.235 0.000 1.153 224 L CA 0.226 55.156 54.840 0.149 0.000 0.933 224 L CB 0.186 42.320 42.059 0.126 0.000 1.175 224 L HN 0.343 nan 8.230 nan 0.000 0.473 225 G N 0.056 108.970 108.800 0.190 0.000 2.179 225 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.220 225 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.220 225 G C 0.397 175.338 174.900 0.069 0.000 0.990 225 G CA -0.151 45.057 45.100 0.179 0.000 0.646 225 G HN 0.440 nan 8.290 nan 0.000 0.517 226 A N 0.343 123.181 122.820 0.031 0.000 2.462 226 A HA 0.665 4.983 4.320 -0.003 0.000 0.243 226 A C 0.733 178.230 177.584 -0.145 0.000 1.076 226 A CA 0.291 52.186 52.037 -0.237 0.000 0.773 226 A CB 0.202 19.188 19.000 -0.022 0.000 1.010 226 A HN 0.514 nan 8.150 nan 0.000 0.493 227 R N 2.974 123.349 120.500 -0.208 0.000 2.229 227 R HA 0.306 4.644 4.340 -0.003 0.000 0.328 227 R C -1.973 174.264 176.300 -0.106 0.000 1.009 227 R CA -1.639 54.383 56.100 -0.130 0.000 0.864 227 R CB 0.863 31.079 30.300 -0.141 0.000 1.085 227 R HN 0.475 nan 8.270 nan 0.000 0.453 228 P HA -0.231 nan 4.420 nan 0.000 0.217 228 P C 0.491 177.744 177.300 -0.078 0.000 1.148 228 P CA 1.322 64.383 63.100 -0.065 0.000 0.828 228 P CB 0.171 31.843 31.700 -0.046 0.000 0.783 229 D N -1.374 118.978 120.400 -0.081 0.000 2.349 229 D HA 0.049 4.687 4.640 -0.003 0.000 0.215 229 D C 0.559 176.798 176.300 -0.103 0.000 1.016 229 D CA -0.017 53.934 54.000 -0.081 0.000 0.870 229 D CB -0.076 40.683 40.800 -0.069 0.000 0.917 229 D HN 0.032 nan 8.370 nan 0.000 0.524 230 A N 0.673 123.416 122.820 -0.127 0.000 2.316 230 A HA 0.438 4.756 4.320 -0.003 0.000 0.284 230 A C 0.250 177.737 177.584 -0.162 0.000 1.115 230 A CA -0.387 51.557 52.037 -0.155 0.000 0.812 230 A CB 0.650 19.535 19.000 -0.191 0.000 1.064 230 A HN 0.076 nan 8.150 nan 0.000 0.489 231 T N 2.804 117.259 114.554 -0.165 0.000 2.870 231 T HA 0.204 4.552 4.350 -0.003 0.000 0.300 231 T C 0.092 174.689 174.700 -0.171 0.000 0.989 231 T CA 0.335 62.340 62.100 -0.158 0.000 1.139 231 T CB 0.057 68.842 68.868 -0.138 0.000 0.920 231 T HN 0.501 nan 8.240 nan 0.000 0.537 232 K N 2.739 123.008 120.400 -0.219 0.000 2.211 232 K HA 0.584 4.902 4.320 -0.003 0.000 0.275 232 K C -0.910 175.609 176.600 -0.135 0.000 1.024 232 K CA -0.636 55.470 56.287 -0.301 0.000 0.887 232 K CB 1.476 33.509 32.500 -0.778 0.000 1.084 232 K HN 0.278 nan 8.250 nan 0.000 0.463 233 V N 3.971 123.929 119.914 0.074 0.000 2.789 233 V HA 0.393 4.511 4.120 -0.003 0.000 0.311 233 V C -1.193 175.034 176.094 0.222 0.000 1.073 233 V CA -1.055 61.313 62.300 0.114 0.000 0.921 233 V CB 1.931 33.819 31.823 0.108 0.000 1.009 233 V HN 0.533 nan 8.190 nan 0.000 0.426 234 L N 5.621 126.950 121.223 0.177 0.000 2.381 234 L HA 0.675 5.013 4.340 -0.003 0.000 0.274 234 L C -0.852 176.124 176.870 0.176 0.000 0.988 234 L CA -0.083 54.864 54.840 0.178 0.000 0.824 234 L CB 1.515 43.675 42.059 0.168 0.000 1.263 234 L HN 0.568 nan 8.230 nan 0.000 0.410 235 I N 6.443 127.115 120.570 0.168 0.000 2.330 235 I HA 0.389 4.557 4.170 -0.003 0.000 0.289 235 I C -0.481 175.822 176.117 0.309 0.000 1.001 235 I CA -0.407 61.066 61.300 0.288 0.000 1.193 235 I CB 1.285 39.473 38.000 0.313 0.000 1.345 235 I HN 0.502 nan 8.210 nan 0.000 0.461 236 I N 7.412 128.140 120.570 0.262 0.000 2.336 236 I HA 0.417 4.585 4.170 -0.003 0.000 0.292 236 I C -0.314 175.964 176.117 0.269 0.000 0.991 236 I CA -0.444 60.989 61.300 0.222 0.000 1.227 236 I CB 1.387 39.421 38.000 0.057 0.000 1.366 236 I HN 0.382 nan 8.210 nan 0.000 0.466 237 I N 5.304 126.082 120.570 0.346 0.000 2.389 237 I HA 0.438 4.606 4.170 -0.003 0.000 0.288 237 I C -0.097 176.213 176.117 0.321 0.000 0.999 237 I CA -0.178 61.296 61.300 0.289 0.000 1.129 237 I CB 2.019 40.195 38.000 0.293 0.000 1.288 237 I HN 0.510 nan 8.210 nan 0.000 0.444 238 T N 2.850 117.562 114.554 0.263 0.000 2.894 238 T HA 0.257 4.604 4.350 -0.003 0.000 0.309 238 T C -0.588 174.337 174.700 0.374 0.000 1.208 238 T CA -0.527 61.767 62.100 0.324 0.000 1.016 238 T CB 1.519 70.615 68.868 0.381 0.000 1.192 238 T HN 0.762 nan 8.240 nan 0.000 0.491 239 D N 1.111 121.751 120.400 0.400 0.000 2.501 239 D HA 0.357 4.994 4.640 -0.003 0.000 0.224 239 D C 0.485 177.017 176.300 0.388 0.000 1.202 239 D CA -0.228 54.033 54.000 0.435 0.000 0.829 239 D CB 0.252 41.305 40.800 0.422 0.000 1.023 239 D HN 0.760 nan 8.370 nan 0.000 0.499 240 G N -0.453 108.583 108.800 0.394 0.000 2.623 240 G HA2 0.353 4.311 3.960 -0.003 0.000 0.290 240 G HA3 0.353 4.311 3.960 -0.003 0.000 0.290 240 G C -1.222 173.836 174.900 0.265 0.000 1.437 240 G CA -0.839 44.337 45.100 0.127 0.000 0.798 240 G HN 0.022 nan 8.290 nan 0.000 0.488 241 E N -0.253 119.987 120.200 0.066 0.000 2.390 241 E HA 0.456 4.804 4.350 -0.003 0.000 0.261 241 E C 0.669 177.402 176.600 0.222 0.000 1.076 241 E CA -0.055 56.468 56.400 0.206 0.000 0.905 241 E CB 1.240 30.992 29.700 0.087 0.000 0.984 241 E HN 0.684 nan 8.360 nan 0.000 0.427 242 A N 1.321 124.330 122.820 0.316 0.000 2.462 242 A HA 0.071 4.389 4.320 -0.003 0.000 0.243 242 A C 0.993 178.731 177.584 0.257 0.000 1.076 242 A CA -0.004 52.224 52.037 0.318 0.000 0.773 242 A CB 0.076 19.353 19.000 0.463 0.000 1.010 242 A HN 0.739 nan 8.150 nan 0.000 0.493 243 T N -1.118 113.568 114.554 0.220 0.000 3.086 243 T HA 0.162 4.510 4.350 -0.003 0.000 0.250 243 T C 0.260 175.064 174.700 0.174 0.000 1.074 243 T CA 0.452 62.648 62.100 0.159 0.000 0.988 243 T CB -0.429 68.504 68.868 0.108 0.000 0.988 243 T HN 0.791 nan 8.240 nan 0.000 0.530 244 D N 1.485 122.040 120.400 0.257 0.000 2.650 244 D HA 0.636 5.274 4.640 -0.003 0.000 0.255 244 D C -0.336 176.100 176.300 0.228 0.000 1.135 244 D CA -0.727 53.408 54.000 0.226 0.000 1.099 244 D CB 1.363 42.307 40.800 0.240 0.000 1.273 244 D HN 0.297 nan 8.370 nan 0.000 0.628 245 S N -3.170 112.513 115.700 -0.028 0.000 2.671 245 S HA 0.879 5.347 4.470 -0.003 0.000 0.277 245 S C 0.101 174.263 174.600 -0.730 0.000 1.165 245 S CA -0.215 57.665 58.200 -0.533 0.000 0.822 245 S CB 1.708 64.740 63.200 -0.281 0.000 1.150 245 S HN 1.390 nan 8.310 nan 0.000 0.479 246 G N 0.861 109.014 108.800 -1.078 0.000 2.403 246 G HA2 0.355 4.313 3.960 -0.003 0.000 0.223 246 G HA3 0.355 4.313 3.960 -0.003 0.000 0.223 246 G C -1.773 172.870 174.900 -0.428 0.000 1.287 246 G CA -0.140 44.638 45.100 -0.537 0.000 0.982 246 G HN 1.548 nan 8.290 nan 0.000 0.471 247 N N -1.354 117.324 118.700 -0.036 0.000 2.571 247 N HA 0.670 5.408 4.740 -0.003 0.000 0.273 247 N C -0.016 175.664 175.510 0.282 0.000 1.340 247 N CA -0.525 52.620 53.050 0.158 0.000 0.789 247 N CB 1.926 40.452 38.487 0.066 0.000 1.514 247 N HN 1.200 nan 8.380 nan 0.000 0.499 248 I N -3.692 117.028 120.570 0.250 0.000 3.424 248 I HA 0.473 4.641 4.170 -0.003 0.000 0.339 248 I C -0.501 175.670 176.117 0.089 0.000 1.549 248 I CA -0.500 60.906 61.300 0.176 0.000 1.049 248 I CB 0.362 38.471 38.000 0.181 0.000 1.439 248 I HN 0.267 nan 8.210 nan 0.000 0.500 249 D N 2.801 123.243 120.400 0.071 0.000 2.158 249 D HA -0.183 4.455 4.640 -0.003 0.000 0.197 249 D C 2.301 178.611 176.300 0.018 0.000 0.995 249 D CA 1.872 55.893 54.000 0.035 0.000 0.846 249 D CB 0.213 41.030 40.800 0.027 0.000 0.941 249 D HN 0.623 nan 8.370 nan 0.000 0.456 250 A N 0.474 123.309 122.820 0.024 0.000 2.070 250 A HA 0.025 4.343 4.320 -0.003 0.000 0.220 250 A C 2.027 179.609 177.584 -0.004 0.000 1.159 250 A CA 1.684 53.728 52.037 0.011 0.000 0.656 250 A CB -0.231 18.781 19.000 0.020 0.000 0.800 250 A HN 0.220 nan 8.150 nan 0.000 0.453 251 A N -1.032 121.789 122.820 0.002 0.000 2.423 251 A HA 0.286 4.603 4.320 -0.003 0.000 0.246 251 A C 1.623 179.180 177.584 -0.046 0.000 1.278 251 A CA 0.633 52.658 52.037 -0.019 0.000 0.903 251 A CB -0.310 18.693 19.000 0.004 0.000 0.997 251 A HN 0.484 nan 8.150 nan 0.000 0.510 252 K N 1.250 121.626 120.400 -0.041 0.000 2.113 252 K HA -0.213 4.105 4.320 -0.003 0.000 0.208 252 K C 1.040 177.590 176.600 -0.083 0.000 1.047 252 K CA 1.871 58.127 56.287 -0.052 0.000 0.928 252 K CB -0.045 32.432 32.500 -0.038 0.000 0.716 252 K HN 0.643 nan 8.250 nan 0.000 0.446 253 D N -0.033 120.306 120.400 -0.101 0.000 2.340 253 D HA -0.041 4.597 4.640 -0.003 0.000 0.220 253 D C 0.575 176.772 176.300 -0.171 0.000 1.039 253 D CA 0.162 54.085 54.000 -0.128 0.000 0.866 253 D CB -0.070 40.650 40.800 -0.133 0.000 0.913 253 D HN 0.222 nan 8.370 nan 0.000 0.523 254 I N 1.089 121.554 120.570 -0.174 0.000 2.385 254 I HA 0.213 4.381 4.170 -0.003 0.000 0.294 254 I C 0.482 176.513 176.117 -0.144 0.000 0.988 254 I CA -0.964 60.216 61.300 -0.200 0.000 1.265 254 I CB 1.887 39.777 38.000 -0.183 0.000 1.388 254 I HN -0.294 nan 8.210 nan 0.000 0.480 255 I N 6.432 126.926 120.570 -0.126 0.000 2.471 255 I HA 0.198 4.366 4.170 -0.003 0.000 0.286 255 I C 0.201 176.282 176.117 -0.060 0.000 1.079 255 I CA 0.038 61.255 61.300 -0.139 0.000 1.398 255 I CB 0.241 38.199 38.000 -0.069 0.000 1.403 255 I HN 0.469 nan 8.210 nan 0.000 0.530 256 R N 5.877 126.302 120.500 -0.124 0.000 2.360 256 R HA 0.391 4.729 4.340 -0.003 0.000 0.318 256 R C -1.403 174.983 176.300 0.144 0.000 0.950 256 R CA -0.747 55.363 56.100 0.017 0.000 0.837 256 R CB 1.699 31.988 30.300 -0.018 0.000 1.165 256 R HN 0.460 nan 8.270 nan 0.000 0.458 257 Y N 4.066 124.464 120.300 0.164 0.000 2.341 257 Y HA 0.512 5.060 4.550 -0.004 0.000 0.338 257 Y C -0.844 175.165 175.900 0.182 0.000 0.965 257 Y CA -0.815 57.445 58.100 0.266 0.000 1.108 257 Y CB 1.005 39.646 38.460 0.300 0.000 1.180 257 Y HN 0.463 nan 8.280 nan 0.000 0.458 258 I N 7.587 128.020 120.570 -0.228 0.000 2.433 258 I HA 0.395 4.563 4.170 -0.003 0.000 0.292 258 I C -0.878 175.116 176.117 -0.204 0.000 1.001 258 I CA -0.767 60.476 61.300 -0.096 0.000 1.119 258 I CB 1.872 39.849 38.000 -0.039 0.000 1.289 258 I HN 0.506 nan 8.210 nan 0.000 0.438 259 I N 5.072 125.626 120.570 -0.026 0.000 2.355 259 I HA 0.408 4.576 4.170 -0.003 0.000 0.288 259 I C 0.482 176.543 176.117 -0.093 0.000 0.999 259 I CA -0.297 60.973 61.300 -0.049 0.000 1.163 259 I CB 1.610 39.633 38.000 0.039 0.000 1.316 259 I HN 0.623 nan 8.210 nan 0.000 0.454 260 G N 7.462 116.121 108.800 -0.234 0.000 2.343 260 G HA2 0.759 4.717 3.960 -0.003 0.000 0.319 260 G HA3 0.759 4.717 3.960 -0.003 0.000 0.319 260 G C -0.703 174.120 174.900 -0.127 0.000 1.126 260 G CA -0.391 44.480 45.100 -0.382 0.000 0.889 260 G HN 0.495 nan 8.290 nan 0.000 0.457 261 I N 1.726 122.347 120.570 0.086 0.000 2.465 261 I HA 0.717 4.885 4.170 -0.003 0.000 0.291 261 I C 0.672 176.776 176.117 -0.022 0.000 1.014 261 I CA -0.287 60.935 61.300 -0.129 0.000 1.093 261 I CB 1.903 39.556 38.000 -0.577 0.000 1.267 261 I HN 0.974 nan 8.210 nan 0.000 0.431 262 G N 4.858 113.611 108.800 -0.078 0.000 2.610 262 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.304 262 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.304 262 G C 0.119 175.012 174.900 -0.011 0.000 1.309 262 G CA -0.496 44.560 45.100 -0.074 0.000 0.906 262 G HN 0.659 nan 8.290 nan 0.000 0.521 263 K N -0.446 119.900 120.400 -0.090 0.000 2.283 263 K HA -0.058 4.259 4.320 -0.003 0.000 0.202 263 K C 1.839 178.384 176.600 -0.092 0.000 1.048 263 K CA 1.225 57.460 56.287 -0.086 0.000 0.948 263 K CB -0.140 32.294 32.500 -0.109 0.000 0.742 263 K HN 0.527 nan 8.250 nan 0.000 0.458 264 H N -0.813 118.126 119.070 -0.217 0.000 2.545 264 H HA -0.044 4.510 4.556 -0.004 0.000 0.282 264 H C 0.426 175.381 175.328 -0.622 0.000 1.020 264 H CA 0.786 56.562 56.048 -0.453 0.000 1.243 264 H CB -0.030 29.344 29.762 -0.646 0.000 1.377 264 H HN 0.158 nan 8.280 nan 0.000 0.581 265 F N -0.139 119.883 119.950 0.121 0.000 2.855 265 F HA 0.200 4.725 4.527 -0.003 0.000 0.317 265 F C 1.906 177.728 175.800 0.037 0.000 1.169 265 F CA -0.244 57.797 58.000 0.067 0.000 1.299 265 F CB 0.526 39.556 39.000 0.050 0.000 0.962 265 F HN 0.004 nan 8.300 nan 0.000 0.506 266 Q N 0.649 120.525 119.800 0.127 0.000 2.123 266 Q HA -0.053 4.285 4.340 -0.003 0.000 0.199 266 Q C 0.987 177.033 176.000 0.078 0.000 0.966 266 Q CA 1.143 56.997 55.803 0.084 0.000 0.845 266 Q CB 0.292 29.058 28.738 0.046 0.000 0.907 266 Q HN 0.407 nan 8.270 nan 0.000 0.439 267 T N -1.715 112.886 114.554 0.078 0.000 2.909 267 T HA 0.234 4.582 4.350 -0.003 0.000 0.286 267 T C 0.714 175.454 174.700 0.068 0.000 1.002 267 T CA -0.952 61.184 62.100 0.059 0.000 1.074 267 T CB 1.343 70.236 68.868 0.042 0.000 0.984 267 T HN -0.085 nan 8.240 nan 0.000 0.495 268 K N 1.341 121.767 120.400 0.043 0.000 2.103 268 K HA -0.140 4.178 4.320 -0.003 0.000 0.207 268 K C 1.989 178.591 176.600 0.004 0.000 1.048 268 K CA 1.646 57.949 56.287 0.026 0.000 0.930 268 K CB -0.508 32.002 32.500 0.016 0.000 0.716 268 K HN 0.933 nan 8.250 nan 0.000 0.444 269 E N 1.106 121.311 120.200 0.010 0.000 2.077 269 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 269 E C 1.834 178.443 176.600 0.015 0.000 0.989 269 E CA 1.692 58.091 56.400 -0.003 0.000 0.800 269 E CB 0.090 29.793 29.700 0.004 0.000 0.746 269 E HN 0.341 nan 8.360 nan 0.000 0.452 270 S N -0.038 115.702 115.700 0.067 0.000 2.387 270 S HA -0.172 4.296 4.470 -0.003 0.000 0.226 270 S C 1.988 176.744 174.600 0.261 0.000 1.026 270 S CA 0.902 59.189 58.200 0.145 0.000 0.972 270 S CB -0.274 63.004 63.200 0.130 0.000 0.814 270 S HN 0.308 nan 8.310 nan 0.000 0.477 271 Q N 1.129 121.043 119.800 0.191 0.000 2.084 271 Q HA -0.103 4.235 4.340 -0.003 0.000 0.202 271 Q C 2.163 178.082 176.000 -0.134 0.000 0.978 271 Q CA 1.662 57.514 55.803 0.081 0.000 0.844 271 Q CB -0.266 28.504 28.738 0.053 0.000 0.898 271 Q HN 0.717 nan 8.270 nan 0.000 0.426 272 E N -0.124 119.915 120.200 -0.269 0.000 2.268 272 E HA -0.136 4.212 4.350 -0.003 0.000 0.195 272 E C 2.025 178.413 176.600 -0.353 0.000 0.995 272 E CA 1.357 57.381 56.400 -0.626 0.000 0.836 272 E CB -0.017 29.433 29.700 -0.417 0.000 0.763 272 E HN 0.486 nan 8.360 nan 0.000 0.491 273 T N -0.587 113.895 114.554 -0.119 0.000 2.881 273 T HA -0.104 4.244 4.350 -0.003 0.000 0.270 273 T C 1.879 176.510 174.700 -0.115 0.000 1.068 273 T CA 0.664 62.727 62.100 -0.062 0.000 1.131 273 T CB -0.249 68.664 68.868 0.074 0.000 0.871 273 T HN 0.109 nan 8.240 nan 0.000 0.479 274 L N -0.110 121.106 121.223 -0.013 0.000 2.291 274 L HA 0.066 4.404 4.340 -0.003 0.000 0.214 274 L C 2.722 179.633 176.870 0.068 0.000 1.120 274 L CA 1.014 55.897 54.840 0.071 0.000 0.799 274 L CB -0.781 41.295 42.059 0.029 0.000 0.925 274 L HN 0.444 nan 8.230 nan 0.000 0.446 275 H N 0.977 119.976 119.070 -0.118 0.000 2.421 275 H HA -0.171 4.383 4.556 -0.003 0.000 0.298 275 H C 2.076 177.315 175.328 -0.148 0.000 1.087 275 H CA 1.263 57.254 56.048 -0.096 0.000 1.330 275 H CB 0.133 29.857 29.762 -0.064 0.000 1.388 275 H HN 0.423 nan 8.280 nan 0.000 0.526 276 K N 0.661 120.957 120.400 -0.173 0.000 2.439 276 K HA -0.068 4.250 4.320 -0.003 0.000 0.197 276 K C 0.844 177.253 176.600 -0.317 0.000 1.041 276 K CA 1.044 57.169 56.287 -0.271 0.000 0.970 276 K CB 0.048 32.346 32.500 -0.337 0.000 0.773 276 K HN 0.143 nan 8.250 nan 0.000 0.479 277 F N 1.754 121.657 119.950 -0.078 0.000 2.619 277 F HA 0.310 4.835 4.527 -0.003 0.000 0.293 277 F C 1.338 177.082 175.800 -0.093 0.000 1.119 277 F CA -0.516 57.404 58.000 -0.134 0.000 1.445 277 F CB -0.175 38.717 39.000 -0.180 0.000 1.119 277 F HN 0.022 nan 8.300 nan 0.000 0.573 278 A N -0.187 122.678 122.820 0.075 0.000 2.286 278 A HA 0.548 4.866 4.320 -0.003 0.000 0.286 278 A C 0.679 178.212 177.584 -0.084 0.000 1.097 278 A CA -0.410 51.635 52.037 0.012 0.000 0.821 278 A CB 0.137 19.148 19.000 0.017 0.000 1.076 278 A HN 0.074 nan 8.150 nan 0.000 0.490 279 S N 0.149 115.699 115.700 -0.249 0.000 2.580 279 S HA 0.194 4.662 4.470 -0.003 0.000 0.266 279 S C 0.228 174.681 174.600 -0.246 0.000 1.354 279 S CA -0.067 57.859 58.200 -0.457 0.000 1.008 279 S CB 0.259 62.793 63.200 -1.110 0.000 0.898 279 S HN 0.569 nan 8.310 nan 0.000 0.555 280 K N 1.912 122.222 120.400 -0.149 0.000 2.123 280 K HA 0.441 4.759 4.320 -0.003 0.000 0.259 280 K C -2.388 174.323 176.600 0.185 0.000 0.960 280 K CA -1.803 54.505 56.287 0.034 0.000 0.872 280 K CB 0.761 33.260 32.500 -0.002 0.000 1.079 280 K HN 0.418 nan 8.250 nan 0.000 0.440 281 P HA 0.100 nan 4.420 nan 0.000 0.278 281 P C -0.051 177.317 177.300 0.113 0.000 1.238 281 P CA -0.235 62.930 63.100 0.109 0.000 0.794 281 P CB 1.305 33.040 31.700 0.058 0.000 0.955 282 A N 2.541 125.322 122.820 -0.066 0.000 2.024 282 A HA -0.183 4.135 4.320 -0.003 0.000 0.220 282 A C 2.154 179.616 177.584 -0.203 0.000 1.164 282 A CA 2.121 54.009 52.037 -0.248 0.000 0.643 282 A CB -1.536 16.963 19.000 -0.835 0.000 0.806 282 A HN 0.688 nan 8.150 nan 0.000 0.451 283 S N -0.310 115.310 115.700 -0.132 0.000 2.442 283 S HA -0.153 4.315 4.470 -0.003 0.000 0.236 283 S C 1.415 175.950 174.600 -0.108 0.000 1.007 283 S CA 1.408 59.549 58.200 -0.097 0.000 0.965 283 S CB -0.305 62.862 63.200 -0.055 0.000 0.773 283 S HN 0.721 nan 8.310 nan 0.000 0.504 284 E N -0.589 119.525 120.200 -0.142 0.000 2.415 284 E HA 0.220 4.568 4.350 -0.003 0.000 0.197 284 E C 0.192 176.479 176.600 -0.522 0.000 1.007 284 E CA 0.275 56.470 56.400 -0.341 0.000 0.890 284 E CB 0.137 29.546 29.700 -0.484 0.000 0.891 284 E HN 0.672 nan 8.360 nan 0.000 0.496 285 F N -0.002 119.923 119.950 -0.041 0.000 2.729 285 F HA 0.195 4.720 4.527 -0.004 0.000 0.315 285 F C 0.028 175.528 175.800 -0.500 0.000 1.102 285 F CA -0.277 57.645 58.000 -0.130 0.000 1.204 285 F CB 1.418 40.405 39.000 -0.021 0.000 1.052 285 F HN -0.262 nan 8.300 nan 0.000 0.551 286 V N 0.872 120.602 119.914 -0.307 0.000 2.531 286 V HA 0.483 4.601 4.120 -0.003 0.000 0.301 286 V C -0.764 175.156 176.094 -0.289 0.000 1.034 286 V CA -0.837 61.267 62.300 -0.327 0.000 0.865 286 V CB 2.105 33.830 31.823 -0.164 0.000 0.995 286 V HN -0.110 nan 8.190 nan 0.000 0.424 287 K N 4.697 124.917 120.400 -0.299 0.000 2.426 287 K HA 0.632 4.950 4.320 -0.003 0.000 0.254 287 K C -1.309 175.214 176.600 -0.128 0.000 0.936 287 K CA -0.435 55.773 56.287 -0.132 0.000 0.801 287 K CB 1.162 33.658 32.500 -0.007 0.000 1.139 287 K HN 0.448 nan 8.250 nan 0.000 0.424 288 I N 6.020 126.537 120.570 -0.089 0.000 2.336 288 I HA 0.356 4.524 4.170 -0.003 0.000 0.292 288 I C -0.415 175.670 176.117 -0.054 0.000 0.991 288 I CA -0.710 60.536 61.300 -0.091 0.000 1.227 288 I CB 0.922 38.894 38.000 -0.047 0.000 1.366 288 I HN 0.535 nan 8.210 nan 0.000 0.466 289 L N 5.569 126.748 121.223 -0.074 0.000 2.322 289 L HA 0.351 4.689 4.340 -0.003 0.000 0.281 289 L C 1.133 177.956 176.870 -0.078 0.000 1.014 289 L CA -0.720 54.070 54.840 -0.083 0.000 0.815 289 L CB 1.959 43.933 42.059 -0.142 0.000 1.247 289 L HN 0.543 nan 8.230 nan 0.000 0.421 290 D N 0.183 120.552 120.400 -0.052 0.000 2.183 290 D HA -0.065 4.573 4.640 -0.003 0.000 0.203 290 D C 0.692 176.947 176.300 -0.075 0.000 0.969 290 D CA 0.776 54.754 54.000 -0.038 0.000 0.842 290 D CB 0.128 40.923 40.800 -0.009 0.000 0.957 290 D HN 0.583 nan 8.370 nan 0.000 0.484 291 T N -4.509 109.984 114.554 -0.100 0.000 2.883 291 T HA 0.457 4.804 4.350 -0.003 0.000 0.296 291 T C 0.400 174.996 174.700 -0.173 0.000 1.117 291 T CA -0.875 61.173 62.100 -0.087 0.000 1.006 291 T CB 0.646 69.528 68.868 0.023 0.000 1.191 291 T HN -0.165 nan 8.240 nan 0.000 0.508 292 F N 0.468 120.416 119.950 -0.004 0.000 2.325 292 F HA 0.131 4.657 4.527 -0.003 0.000 0.299 292 F C 2.333 178.118 175.800 -0.025 0.000 1.090 292 F CA 0.662 58.649 58.000 -0.020 0.000 1.392 292 F CB -0.504 38.488 39.000 -0.014 0.000 1.053 292 F HN 0.578 nan 8.300 nan 0.000 0.521 293 E N 0.388 120.670 120.200 0.138 0.000 2.209 293 E HA -0.161 4.186 4.350 -0.003 0.000 0.196 293 E C 1.926 178.553 176.600 0.046 0.000 0.993 293 E CA 0.794 57.241 56.400 0.079 0.000 0.819 293 E CB -0.263 29.476 29.700 0.064 0.000 0.745 293 E HN 0.126 nan 8.360 nan 0.000 0.477 294 K N 0.144 120.551 120.400 0.012 0.000 2.280 294 K HA -0.068 4.250 4.320 -0.003 0.000 0.202 294 K C 1.979 178.573 176.600 -0.010 0.000 1.047 294 K CA 0.534 56.819 56.287 -0.004 0.000 0.942 294 K CB -0.190 32.289 32.500 -0.035 0.000 0.739 294 K HN 0.263 nan 8.250 nan 0.000 0.457 295 L N 1.188 122.381 121.223 -0.051 0.000 2.012 295 L HA -0.197 4.141 4.340 -0.003 0.000 0.210 295 L C 2.726 179.674 176.870 0.129 0.000 1.073 295 L CA 1.395 56.164 54.840 -0.118 0.000 0.748 295 L CB -0.446 41.474 42.059 -0.231 0.000 0.891 295 L HN 0.131 nan 8.230 nan 0.000 0.431 296 K N 0.106 120.585 120.400 0.132 0.000 2.062 296 K HA -0.175 4.143 4.320 -0.003 0.000 0.205 296 K C 1.529 178.254 176.600 0.209 0.000 1.051 296 K CA 1.661 58.059 56.287 0.185 0.000 0.941 296 K CB -0.161 32.401 32.500 0.104 0.000 0.719 296 K HN 0.237 nan 8.250 nan 0.000 0.440 297 D N 1.275 121.753 120.400 0.130 0.000 2.117 297 D HA -0.135 4.503 4.640 -0.003 0.000 0.197 297 D C 2.111 178.479 176.300 0.113 0.000 0.987 297 D CA 0.987 55.049 54.000 0.103 0.000 0.829 297 D CB -0.165 40.672 40.800 0.062 0.000 0.961 297 D HN 0.218 nan 8.370 nan 0.000 0.460 298 L N -0.378 120.920 121.223 0.124 0.000 2.156 298 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 298 L C 2.292 179.266 176.870 0.172 0.000 1.095 298 L CA 0.370 55.282 54.840 0.121 0.000 0.770 298 L CB -0.306 41.817 42.059 0.107 0.000 0.914 298 L HN -0.042 nan 8.230 nan 0.000 0.439 299 F N 1.046 121.086 119.950 0.150 0.000 2.069 299 F HA -0.269 4.256 4.527 -0.003 0.000 0.298 299 F C 2.480 178.322 175.800 0.071 0.000 1.113 299 F CA 2.188 60.277 58.000 0.148 0.000 1.214 299 F CB -0.473 38.636 39.000 0.183 0.000 0.978 299 F HN -0.063 nan 8.300 nan 0.000 0.474 300 T N -0.261 114.374 114.554 0.134 0.000 2.665 300 T HA -0.272 4.076 4.350 -0.003 0.000 0.268 300 T C 1.693 176.348 174.700 -0.074 0.000 1.035 300 T CA 1.810 63.918 62.100 0.014 0.000 1.151 300 T CB -0.402 68.522 68.868 0.094 0.000 0.862 300 T HN 0.286 nan 8.240 nan 0.000 0.438 301 E N 0.804 120.986 120.200 -0.029 0.000 2.072 301 E HA 0.017 4.365 4.350 -0.003 0.000 0.191 301 E C 1.509 178.069 176.600 -0.066 0.000 0.985 301 E CA 1.009 57.390 56.400 -0.031 0.000 0.801 301 E CB -0.205 29.497 29.700 0.003 0.000 0.750 301 E HN 0.465 nan 8.360 nan 0.000 0.452 302 L N 0.742 121.906 121.223 -0.098 0.000 2.906 302 L HA 0.176 4.514 4.340 -0.003 0.000 0.255 302 L C 1.854 178.617 176.870 -0.179 0.000 1.166 302 L CA 0.023 54.805 54.840 -0.097 0.000 0.977 302 L CB 0.038 42.075 42.059 -0.037 0.000 1.313 302 L HN 0.171 nan 8.230 nan 0.000 0.549 303 Q N 1.593 121.187 119.800 -0.344 0.000 2.181 303 Q HA -0.243 4.095 4.340 -0.003 0.000 0.205 303 Q C 1.741 177.605 176.000 -0.227 0.000 0.980 303 Q CA 1.850 57.357 55.803 -0.494 0.000 0.862 303 Q CB -0.466 27.767 28.738 -0.842 0.000 0.905 303 Q HN 0.582 nan 8.270 nan 0.000 0.429 304 K N 0.611 120.926 120.400 -0.141 0.000 2.362 304 K HA -0.047 4.271 4.320 -0.003 0.000 0.200 304 K C 1.474 178.059 176.600 -0.025 0.000 1.046 304 K CA 0.855 57.107 56.287 -0.058 0.000 0.952 304 K CB 0.107 32.582 32.500 -0.043 0.000 0.753 304 K HN 0.061 nan 8.250 nan 0.000 0.466 305 K N 0.756 121.130 120.400 -0.043 0.000 2.426 305 K HA 0.123 4.441 4.320 -0.003 0.000 0.193 305 K C 1.763 178.366 176.600 0.006 0.000 1.028 305 K CA 0.332 56.608 56.287 -0.018 0.000 1.047 305 K CB 0.150 32.631 32.500 -0.033 0.000 0.821 305 K HN 0.267 nan 8.250 nan 0.000 0.513 306 I N 0.302 120.870 120.570 -0.004 0.000 2.546 306 I HA -0.193 3.975 4.170 -0.003 0.000 0.255 306 I C 0.766 176.932 176.117 0.082 0.000 1.163 306 I CA 0.565 61.869 61.300 0.007 0.000 1.457 306 I CB -0.009 37.969 38.000 -0.036 0.000 1.092 306 I HN 0.012 nan 8.210 nan 0.000 0.434 307 Y N 3.179 123.460 120.300 -0.032 0.000 2.636 307 Y HA 0.263 4.811 4.550 -0.003 0.000 0.334 307 Y C 0.441 176.394 175.900 0.087 0.000 1.286 307 Y CA -1.165 56.950 58.100 0.025 0.000 1.688 307 Y CB -0.889 37.586 38.460 0.025 0.000 1.662 307 Y HN -0.271 nan 8.280 nan 0.000 0.465 308 V N 0.000 120.127 119.914 0.354 0.000 2.409 308 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 308 V CA 0.000 62.412 62.300 0.187 0.000 1.235 308 V CB 0.000 31.940 31.823 0.194 0.000 1.184 308 V HN 0.000 nan 8.190 nan 0.000 0.556