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 1q5h_1_C DATA FIRST_RESID -5 DATA SEQUENCE HHHHHHMQLR FARLSEHATA PTRGSARAAG YDLYSAYDYT IPPMEKAVVK DATA SEQUENCE TDIQIALPSG CYGRVAPRSG LAAKHFIDVG AGVIDEDYRG NVGVVLFNFG DATA SEQUENCE KEKFEVKKGD RIAQLICERI FYPEIEEVQA LDDTERGSGG FG 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.165 175.328 -0.271 0.000 0.993 -5 H CA 0.000 55.978 56.048 -0.116 0.000 1.023 -5 H CB 0.000 29.738 29.762 -0.041 0.000 1.292 -4 H N 0.429 119.434 119.070 -0.108 0.000 2.615 -4 H HA 0.198 4.754 4.556 0.001 0.000 0.275 -4 H C -0.041 174.878 175.328 -0.682 0.000 0.981 -4 H CA 0.457 56.271 56.048 -0.389 0.000 1.252 -4 H CB 0.957 30.374 29.762 -0.575 0.000 1.447 -4 H HN 0.261 nan 8.280 nan 0.000 0.498 -3 H N 0.556 119.500 119.070 -0.210 0.000 2.489 -3 H HA 0.293 4.850 4.556 0.001 0.000 0.343 -3 H C -0.399 174.687 175.328 -0.403 0.000 1.086 -3 H CA -0.366 55.595 56.048 -0.145 0.000 1.198 -3 H CB 1.476 31.284 29.762 0.077 0.000 1.490 -3 H HN 0.257 nan 8.280 nan 0.000 0.504 -2 H N 3.534 122.665 119.070 0.102 0.000 2.991 -2 H HA 0.304 4.861 4.556 0.001 0.000 0.304 -2 H C -0.450 174.622 175.328 -0.427 0.000 1.040 -2 H CA -0.331 55.651 56.048 -0.110 0.000 1.410 -2 H CB 0.802 30.477 29.762 -0.145 0.000 1.529 -2 H HN 0.760 nan 8.280 nan 0.000 0.509 -1 H N 0.050 119.083 119.070 -0.063 0.000 2.960 -1 H HA 0.343 4.900 4.556 0.001 0.000 0.338 -1 H C -0.610 174.545 175.328 -0.288 0.000 1.261 -1 H CA -0.626 55.327 56.048 -0.158 0.000 1.136 -1 H CB 1.469 31.216 29.762 -0.025 0.000 1.875 -1 H HN 0.537 nan 8.280 nan 0.000 0.550 0 H N 0.005 119.199 119.070 0.207 0.000 2.469 0 H HA 0.359 4.916 4.556 0.001 0.000 0.342 0 H C -0.446 174.950 175.328 0.113 0.000 1.115 0 H CA -0.838 55.288 56.048 0.131 0.000 1.204 0 H CB 1.145 30.968 29.762 0.101 0.000 1.492 0 H HN 0.275 nan 8.280 nan 0.000 0.499 1 M N 2.396 122.119 119.600 0.205 0.000 2.245 1 M HA 0.089 4.570 4.480 0.001 0.000 0.344 1 M C -0.260 176.113 176.300 0.122 0.000 1.170 1 M CA 0.704 56.083 55.300 0.131 0.000 1.135 1 M CB 0.499 33.164 32.600 0.107 0.000 1.574 1 M HN 0.542 nan 8.290 nan 0.000 0.452 2 Q N 1.785 121.637 119.800 0.087 0.000 2.348 2 Q HA 0.514 4.855 4.340 0.001 0.000 0.271 2 Q C -1.384 174.646 176.000 0.050 0.000 1.067 2 Q CA -1.183 54.664 55.803 0.073 0.000 0.839 2 Q CB 2.274 31.049 28.738 0.062 0.000 1.354 2 Q HN 0.481 nan 8.270 nan 0.000 0.447 3 L N 2.317 123.559 121.223 0.031 0.000 2.342 3 L HA 0.269 4.610 4.340 0.001 0.000 0.285 3 L C -0.526 176.364 176.870 0.034 0.000 1.095 3 L CA 0.411 55.251 54.840 -0.001 0.000 0.843 3 L CB 0.185 42.179 42.059 -0.109 0.000 1.201 3 L HN 0.450 nan 8.230 nan 0.000 0.445 4 R N 4.807 125.337 120.500 0.050 0.000 2.349 4 R HA 0.653 4.994 4.340 0.001 0.000 0.299 4 R C -1.160 175.217 176.300 0.129 0.000 1.027 4 R CA -0.318 55.810 56.100 0.047 0.000 0.958 4 R CB 0.746 31.046 30.300 0.001 0.000 1.047 4 R HN 0.630 nan 8.270 nan 0.000 0.468 5 F N 1.145 121.065 119.950 -0.051 0.000 2.645 5 F HA 0.846 5.373 4.527 0.001 0.000 0.310 5 F C -1.775 174.007 175.800 -0.032 0.000 1.102 5 F CA -1.083 56.893 58.000 -0.040 0.000 0.952 5 F CB 1.548 40.520 39.000 -0.047 0.000 1.326 5 F HN 0.566 nan 8.300 nan 0.000 0.456 6 A N 2.625 125.423 122.820 -0.036 0.000 2.414 6 A HA 0.788 5.109 4.320 0.001 0.000 0.306 6 A C -1.054 176.597 177.584 0.112 0.000 1.054 6 A CA -1.172 50.795 52.037 -0.117 0.000 0.724 6 A CB 1.428 20.376 19.000 -0.086 0.000 1.267 6 A HN 0.889 nan 8.150 nan 0.000 0.418 7 R N 1.260 121.806 120.500 0.076 0.000 2.390 7 R HA 0.380 4.721 4.340 0.001 0.000 0.291 7 R C 0.136 176.476 176.300 0.066 0.000 1.070 7 R CA -0.260 55.915 56.100 0.124 0.000 1.014 7 R CB 0.637 30.992 30.300 0.091 0.000 1.007 7 R HN 0.702 nan 8.270 nan 0.000 0.466 8 L N 0.847 122.119 121.223 0.082 0.000 2.513 8 L HA 0.096 4.437 4.340 0.001 0.000 0.222 8 L C 0.604 177.511 176.870 0.063 0.000 1.096 8 L CA 0.246 55.127 54.840 0.068 0.000 0.857 8 L CB 0.194 42.306 42.059 0.089 0.000 1.026 8 L HN 0.726 nan 8.230 nan 0.000 0.469 9 S N -2.035 113.696 115.700 0.052 0.000 2.688 9 S HA 0.150 4.620 4.470 0.001 0.000 0.275 9 S C 0.451 175.000 174.600 -0.085 0.000 1.175 9 S CA -0.636 57.565 58.200 0.002 0.000 0.818 9 S CB 1.176 64.427 63.200 0.085 0.000 1.157 9 S HN 0.168 nan 8.310 nan 0.000 0.482 10 E N 0.411 120.471 120.200 -0.234 0.000 2.478 10 E HA -0.133 4.217 4.350 0.001 0.000 0.198 10 E C 0.516 176.921 176.600 -0.325 0.000 1.046 10 E CA 0.863 57.094 56.400 -0.283 0.000 0.870 10 E CB -0.562 28.944 29.700 -0.323 0.000 0.818 10 E HN 0.771 nan 8.360 nan 0.000 0.527 11 H N 0.918 119.934 119.070 -0.089 0.000 2.551 11 H HA 0.345 4.901 4.556 0.001 0.000 0.266 11 H C 0.892 176.131 175.328 -0.148 0.000 0.964 11 H CA 0.572 56.516 56.048 -0.175 0.000 1.180 11 H CB 0.134 29.671 29.762 -0.375 0.000 1.408 11 H HN 0.226 nan 8.280 nan 0.000 0.563 12 A N 1.241 124.061 122.820 -0.000 0.000 2.332 12 A HA 0.375 4.696 4.320 0.001 0.000 0.258 12 A C 0.223 177.791 177.584 -0.027 0.000 1.087 12 A CA -0.048 51.997 52.037 0.014 0.000 0.802 12 A CB 0.352 19.390 19.000 0.063 0.000 1.042 12 A HN 0.165 nan 8.150 nan 0.000 0.489 13 T N 1.425 115.942 114.554 -0.062 0.000 2.807 13 T HA 0.569 4.920 4.350 0.001 0.000 0.279 13 T C 0.257 174.853 174.700 -0.173 0.000 0.993 13 T CA 0.299 62.277 62.100 -0.203 0.000 0.970 13 T CB 1.407 69.942 68.868 -0.555 0.000 0.950 13 T HN 1.122 nan 8.240 nan 0.000 0.441 14 A N 5.123 127.857 122.820 -0.143 0.000 2.548 14 A HA 0.413 4.733 4.320 0.001 0.000 0.247 14 A C -2.203 175.262 177.584 -0.198 0.000 1.067 14 A CA -0.830 51.073 52.037 -0.223 0.000 0.757 14 A CB -0.619 18.423 19.000 0.070 0.000 0.996 14 A HN 0.490 nan 8.150 nan 0.000 0.504 15 P HA 0.186 nan 4.420 nan 0.000 0.266 15 P C 0.119 177.545 177.300 0.211 0.000 1.195 15 P CA 0.422 63.534 63.100 0.020 0.000 0.768 15 P CB 0.643 32.226 31.700 -0.196 0.000 0.838 16 T N 0.369 115.146 114.554 0.372 0.000 2.924 16 T HA 0.639 4.989 4.350 0.001 0.000 0.291 16 T C -0.631 174.161 174.700 0.152 0.000 1.045 16 T CA -1.099 61.182 62.100 0.301 0.000 1.015 16 T CB 1.849 70.861 68.868 0.240 0.000 1.103 16 T HN 0.272 nan 8.240 nan 0.000 0.496 17 R N 0.015 120.488 120.500 -0.046 0.000 2.439 17 R HA 0.564 4.905 4.340 0.001 0.000 0.310 17 R C 1.422 177.644 176.300 -0.129 0.000 0.955 17 R CA -0.420 55.507 56.100 -0.290 0.000 0.853 17 R CB 1.005 30.904 30.300 -0.669 0.000 1.171 17 R HN 0.954 nan 8.270 nan 0.000 0.449 18 G N 1.926 110.661 108.800 -0.107 0.000 2.511 18 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 18 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 18 G C 0.151 175.016 174.900 -0.058 0.000 1.218 18 G CA 1.098 46.163 45.100 -0.059 0.000 0.788 18 G HN 0.636 nan 8.290 nan 0.000 0.560 19 S N -1.696 113.957 115.700 -0.079 0.000 2.715 19 S HA 0.690 5.161 4.470 0.001 0.000 0.307 19 S C 1.068 175.616 174.600 -0.085 0.000 1.119 19 S CA 0.141 58.301 58.200 -0.065 0.000 0.937 19 S CB 1.769 64.937 63.200 -0.052 0.000 1.150 19 S HN 0.689 nan 8.310 nan 0.000 0.521 20 A N 0.479 123.262 122.820 -0.063 0.000 2.121 20 A HA -0.003 4.318 4.320 0.001 0.000 0.218 20 A C 1.779 179.320 177.584 -0.072 0.000 1.154 20 A CA 1.034 53.034 52.037 -0.062 0.000 0.679 20 A CB -0.563 18.414 19.000 -0.039 0.000 0.795 20 A HN 0.752 nan 8.150 nan 0.000 0.458 21 R N -1.098 119.359 120.500 -0.072 0.000 2.629 21 R HA 0.478 4.818 4.340 0.001 0.000 0.408 21 R C 0.011 176.263 176.300 -0.079 0.000 1.057 21 R CA 0.406 56.465 56.100 -0.068 0.000 1.119 21 R CB -1.483 28.788 30.300 -0.049 0.000 1.403 21 R HN 0.186 nan 8.270 nan 0.000 0.576 22 A N 0.998 123.755 122.820 -0.105 0.000 2.477 22 A HA 0.526 4.846 4.320 0.001 0.000 0.246 22 A C 1.417 178.928 177.584 -0.123 0.000 1.078 22 A CA 0.408 52.376 52.037 -0.114 0.000 0.770 22 A CB 0.578 19.494 19.000 -0.140 0.000 1.011 22 A HN 0.473 nan 8.150 nan 0.000 0.494 23 A N 2.635 125.399 122.820 -0.094 0.000 1.972 23 A HA 0.327 4.648 4.320 0.001 0.000 0.219 23 A C 1.284 178.816 177.584 -0.086 0.000 1.169 23 A CA 1.733 53.721 52.037 -0.080 0.000 0.635 23 A CB -0.516 18.445 19.000 -0.065 0.000 0.810 23 A HN 1.606 nan 8.150 nan 0.000 0.446 24 G N -3.038 105.700 108.800 -0.105 0.000 2.533 24 G HA2 0.521 4.482 3.960 0.001 0.000 0.304 24 G HA3 0.521 4.482 3.960 0.001 0.000 0.304 24 G C -1.288 173.532 174.900 -0.132 0.000 1.263 24 G CA -0.617 44.439 45.100 -0.074 0.000 0.964 24 G HN 0.099 nan 8.290 nan 0.000 0.479 25 Y N 0.926 121.195 120.300 -0.052 0.000 2.313 25 Y HA 0.199 4.749 4.550 0.001 0.000 0.332 25 Y C 0.527 176.382 175.900 -0.075 0.000 1.071 25 Y CA -0.322 57.750 58.100 -0.048 0.000 1.169 25 Y CB 1.190 39.624 38.460 -0.043 0.000 1.192 25 Y HN 0.351 nan 8.280 nan 0.000 0.487 26 D N 4.606 125.033 120.400 0.046 0.000 2.424 26 D HA 0.132 4.772 4.640 0.001 0.000 0.244 26 D C -0.436 175.772 176.300 -0.154 0.000 1.134 26 D CA 0.440 54.365 54.000 -0.125 0.000 0.881 26 D CB 0.979 41.631 40.800 -0.246 0.000 1.191 26 D HN 0.396 nan 8.370 nan 0.000 0.445 27 L N 2.199 123.280 121.223 -0.237 0.000 2.334 27 L HA 0.403 4.744 4.340 0.001 0.000 0.276 27 L C -0.668 176.040 176.870 -0.269 0.000 1.014 27 L CA -0.926 53.831 54.840 -0.138 0.000 0.815 27 L CB 0.933 42.960 42.059 -0.053 0.000 1.268 27 L HN 0.299 nan 8.230 nan 0.000 0.428 28 Y N 0.328 120.630 120.300 0.003 0.000 2.446 28 Y HA 0.292 4.842 4.550 0.001 0.000 0.345 28 Y C 0.478 176.401 175.900 0.039 0.000 0.984 28 Y CA -0.521 57.591 58.100 0.019 0.000 1.058 28 Y CB 2.254 40.717 38.460 0.004 0.000 1.220 28 Y HN 0.480 nan 8.280 nan 0.000 0.455 29 S N 1.143 116.969 115.700 0.209 0.000 2.564 29 S HA 0.406 4.877 4.470 0.001 0.000 0.278 29 S C 0.829 175.515 174.600 0.144 0.000 1.333 29 S CA 0.106 58.427 58.200 0.202 0.000 1.048 29 S CB 0.691 64.034 63.200 0.237 0.000 0.900 29 S HN 0.856 nan 8.310 nan 0.000 0.505 30 A N 4.201 127.084 122.820 0.105 0.000 2.195 30 A HA 0.388 4.709 4.320 0.001 0.000 0.210 30 A C -0.249 176.965 177.584 -0.617 0.000 1.165 30 A CA 0.261 52.173 52.037 -0.209 0.000 0.806 30 A CB -0.028 18.822 19.000 -0.251 0.000 0.847 30 A HN 0.811 nan 8.150 nan 0.000 0.482 31 Y N -1.094 119.238 120.300 0.052 0.000 2.638 31 Y HA 0.479 5.030 4.550 0.001 0.000 0.339 31 Y C -0.961 174.803 175.900 -0.227 0.000 1.084 31 Y CA -1.597 56.397 58.100 -0.177 0.000 1.068 31 Y CB 0.944 39.194 38.460 -0.349 0.000 1.294 31 Y HN -0.040 nan 8.280 nan 0.000 0.480 32 D N 0.662 120.952 120.400 -0.184 0.000 2.256 32 D HA 0.314 4.955 4.640 0.001 0.000 0.250 32 D C -1.370 174.668 176.300 -0.438 0.000 1.093 32 D CA 0.282 54.171 54.000 -0.184 0.000 0.882 32 D CB 0.535 41.258 40.800 -0.127 0.000 1.185 32 D HN 0.317 nan 8.370 nan 0.000 0.437 33 Y N -0.220 120.090 120.300 0.017 0.000 2.470 33 Y HA 0.350 4.901 4.550 0.001 0.000 0.341 33 Y C 0.091 175.983 175.900 -0.014 0.000 1.021 33 Y CA -0.886 57.222 58.100 0.013 0.000 1.025 33 Y CB 2.200 40.684 38.460 0.039 0.000 1.266 33 Y HN 0.034 nan 8.280 nan 0.000 0.448 34 T N 4.968 119.603 114.554 0.136 0.000 2.772 34 T HA 0.565 4.915 4.350 0.001 0.000 0.288 34 T C -0.421 174.339 174.700 0.100 0.000 0.994 34 T CA -0.455 61.689 62.100 0.074 0.000 0.951 34 T CB 0.006 68.890 68.868 0.027 0.000 0.933 34 T HN 0.360 nan 8.240 nan 0.000 0.447 35 I N 5.921 126.558 120.570 0.113 0.000 2.328 35 I HA 0.327 4.498 4.170 0.001 0.000 0.287 35 I C -2.283 173.883 176.117 0.081 0.000 1.012 35 I CA -2.609 58.754 61.300 0.105 0.000 1.195 35 I CB 1.323 39.402 38.000 0.132 0.000 1.350 35 I HN 0.290 nan 8.210 nan 0.000 0.464 36 P HA 0.182 nan 4.420 nan 0.000 0.273 36 P C -2.521 174.789 177.300 0.016 0.000 1.250 36 P CA -1.291 61.828 63.100 0.031 0.000 0.793 36 P CB -0.318 31.392 31.700 0.017 0.000 1.011 37 P HA 0.033 nan 4.420 nan 0.000 0.265 37 P C 0.193 177.470 177.300 -0.038 0.000 1.193 37 P CA 0.682 63.779 63.100 -0.005 0.000 0.765 37 P CB -0.167 31.539 31.700 0.010 0.000 0.823 38 M N -0.406 119.147 119.600 -0.078 0.000 2.302 38 M HA -0.198 4.282 4.480 0.001 0.000 0.200 38 M C -0.206 176.023 176.300 -0.118 0.000 0.366 38 M CA 1.434 56.675 55.300 -0.097 0.000 0.440 38 M CB -1.800 30.775 32.600 -0.042 0.000 1.475 38 M HN 0.512 nan 8.290 nan 0.000 0.905 39 E N 0.102 120.219 120.200 -0.139 0.000 2.410 39 E HA 0.712 5.063 4.350 0.001 0.000 0.269 39 E C -0.218 176.320 176.600 -0.103 0.000 0.937 39 E CA -0.782 55.558 56.400 -0.101 0.000 0.793 39 E CB 2.321 31.997 29.700 -0.040 0.000 1.314 39 E HN 0.425 nan 8.360 nan 0.000 0.447 40 K N -0.780 119.600 120.400 -0.034 0.000 2.400 40 K HA 0.901 5.221 4.320 0.001 0.000 0.246 40 K C -1.154 175.464 176.600 0.030 0.000 0.995 40 K CA -1.042 55.281 56.287 0.059 0.000 0.840 40 K CB 2.185 34.788 32.500 0.172 0.000 1.293 40 K HN 0.428 nan 8.250 nan 0.000 0.445 41 A N 0.916 123.736 122.820 0.000 0.000 2.549 41 A HA 0.540 4.860 4.320 0.001 0.000 0.297 41 A C -1.336 176.160 177.584 -0.145 0.000 1.061 41 A CA -0.893 51.102 52.037 -0.070 0.000 0.690 41 A CB 1.745 20.676 19.000 -0.116 0.000 1.287 41 A HN 0.396 nan 8.150 nan 0.000 0.402 42 V N 2.221 122.048 119.914 -0.146 0.000 2.348 42 V HA 0.334 4.455 4.120 0.001 0.000 0.270 42 V C -0.096 175.812 176.094 -0.309 0.000 1.037 42 V CA -0.427 61.781 62.300 -0.155 0.000 0.872 42 V CB 0.987 32.780 31.823 -0.050 0.000 1.002 42 V HN 0.586 nan 8.190 nan 0.000 0.464 43 V N 6.065 125.765 119.914 -0.356 0.000 2.364 43 V HA 0.291 4.411 4.120 0.001 0.000 0.272 43 V C 0.427 176.514 176.094 -0.012 0.000 1.036 43 V CA -0.772 61.272 62.300 -0.427 0.000 0.880 43 V CB 1.157 32.760 31.823 -0.366 0.000 0.991 43 V HN 0.790 nan 8.190 nan 0.000 0.460 44 K N 2.519 123.054 120.400 0.225 0.000 2.249 44 K HA 0.261 4.582 4.320 0.001 0.000 0.280 44 K C 1.200 177.978 176.600 0.297 0.000 1.033 44 K CA 0.146 56.605 56.287 0.285 0.000 0.946 44 K CB 1.142 33.875 32.500 0.389 0.000 1.005 44 K HN 0.867 nan 8.250 nan 0.000 0.469 45 T N -1.706 112.970 114.554 0.205 0.000 3.051 45 T HA -0.007 4.344 4.350 0.001 0.000 0.255 45 T C 0.146 174.942 174.700 0.159 0.000 1.085 45 T CA 0.022 62.221 62.100 0.165 0.000 1.109 45 T CB -0.030 68.909 68.868 0.119 0.000 0.921 45 T HN 0.666 nan 8.240 nan 0.000 0.488 46 D N 1.272 121.789 120.400 0.196 0.000 2.837 46 D HA -0.126 4.515 4.640 0.001 0.000 0.230 46 D C -0.207 176.179 176.300 0.143 0.000 1.152 46 D CA 1.056 55.164 54.000 0.179 0.000 0.736 46 D CB -1.901 39.007 40.800 0.181 0.000 1.084 46 D HN 0.888 nan 8.370 nan 0.000 0.429 47 I N -2.416 118.238 120.570 0.140 0.000 2.569 47 I HA 0.532 4.703 4.170 0.001 0.000 0.296 47 I C -0.088 176.110 176.117 0.135 0.000 1.028 47 I CA -1.046 60.347 61.300 0.156 0.000 1.082 47 I CB 1.937 40.021 38.000 0.140 0.000 1.264 47 I HN -0.103 nan 8.210 nan 0.000 0.429 48 Q N 6.379 126.254 119.800 0.125 0.000 2.274 48 Q HA 0.774 5.115 4.340 0.001 0.000 0.260 48 Q C -0.944 175.123 176.000 0.111 0.000 0.974 48 Q CA -0.884 54.959 55.803 0.067 0.000 0.876 48 Q CB 2.738 31.470 28.738 -0.010 0.000 1.297 48 Q HN 0.872 nan 8.270 nan 0.000 0.446 49 I N -1.951 118.675 120.570 0.093 0.000 2.846 49 I HA 0.889 5.059 4.170 0.001 0.000 0.307 49 I C -1.211 174.949 176.117 0.072 0.000 1.053 49 I CA -1.391 59.976 61.300 0.111 0.000 1.050 49 I CB 2.391 40.458 38.000 0.112 0.000 1.239 49 I HN 0.714 nan 8.210 nan 0.000 0.439 50 A N 6.031 128.890 122.820 0.065 0.000 2.360 50 A HA 0.665 4.986 4.320 0.001 0.000 0.309 50 A C -0.558 177.060 177.584 0.057 0.000 1.311 50 A CA -0.493 51.574 52.037 0.049 0.000 0.805 50 A CB 0.305 19.318 19.000 0.022 0.000 1.144 50 A HN 0.739 nan 8.150 nan 0.000 0.486 51 L N 3.000 124.268 121.223 0.075 0.000 2.461 51 L HA 0.263 4.604 4.340 0.001 0.000 0.272 51 L C -1.787 175.127 176.870 0.072 0.000 1.197 51 L CA -1.408 53.478 54.840 0.076 0.000 0.836 51 L CB 0.404 42.524 42.059 0.101 0.000 1.105 51 L HN 0.442 nan 8.230 nan 0.000 0.477 52 P HA 0.018 nan 4.420 nan 0.000 0.269 52 P C -0.498 176.857 177.300 0.091 0.000 1.215 52 P CA -0.331 62.813 63.100 0.073 0.000 0.780 52 P CB 0.672 32.417 31.700 0.074 0.000 0.898 53 S N 1.090 116.841 115.700 0.086 0.000 2.552 53 S HA 0.341 4.812 4.470 0.001 0.000 0.289 53 S C 1.265 175.953 174.600 0.147 0.000 1.304 53 S CA 1.009 59.270 58.200 0.101 0.000 1.063 53 S CB -1.136 62.109 63.200 0.074 0.000 0.848 53 S HN 0.907 nan 8.310 nan 0.000 0.499 54 G N 2.196 111.140 108.800 0.240 0.000 2.132 54 G HA2 -0.208 3.753 3.960 0.001 0.000 0.228 54 G HA3 -0.208 3.753 3.960 0.001 0.000 0.228 54 G C 0.262 175.283 174.900 0.202 0.000 1.000 54 G CA 0.091 45.369 45.100 0.298 0.000 0.693 54 G HN 1.807 nan 8.290 nan 0.000 0.515 55 C N -1.514 117.920 119.300 0.225 0.000 3.291 55 C HA 0.982 5.443 4.460 0.001 0.000 0.316 55 C C -0.406 174.733 174.990 0.248 0.000 1.391 55 C CA -1.067 58.038 59.018 0.144 0.000 1.394 55 C CB 1.270 29.040 27.740 0.050 0.000 1.744 55 C HN 1.595 nan 8.230 nan 0.000 0.461 56 Y N 0.124 120.454 120.300 0.050 0.000 2.633 56 Y HA 0.828 5.378 4.550 0.001 0.000 0.339 56 Y C -0.071 175.854 175.900 0.041 0.000 1.045 56 Y CA -0.697 57.440 58.100 0.063 0.000 1.098 56 Y CB 1.158 39.644 38.460 0.042 0.000 1.296 56 Y HN 1.178 nan 8.280 nan 0.000 0.494 57 G N 2.247 111.046 108.800 -0.003 0.000 2.377 57 G HA2 0.432 4.393 3.960 0.001 0.000 0.316 57 G HA3 0.432 4.393 3.960 0.001 0.000 0.316 57 G C -1.217 173.607 174.900 -0.126 0.000 1.115 57 G CA -1.062 43.970 45.100 -0.114 0.000 0.952 57 G HN 0.801 nan 8.290 nan 0.000 0.441 58 R N 2.996 123.309 120.500 -0.312 0.000 2.221 58 R HA 0.363 4.703 4.340 0.001 0.000 0.327 58 R C -0.346 175.924 176.300 -0.051 0.000 1.033 58 R CA -0.517 55.518 56.100 -0.108 0.000 0.887 58 R CB 0.946 31.157 30.300 -0.148 0.000 1.057 58 R HN 0.275 nan 8.270 nan 0.000 0.455 59 V N 4.624 124.532 119.914 -0.010 0.000 2.439 59 V HA 0.319 4.440 4.120 0.001 0.000 0.271 59 V C 0.429 176.500 176.094 -0.039 0.000 1.040 59 V CA -0.116 62.166 62.300 -0.031 0.000 1.002 59 V CB 0.638 32.438 31.823 -0.039 0.000 1.000 59 V HN 0.890 nan 8.190 nan 0.000 0.477 60 A N 8.216 131.009 122.820 -0.045 0.000 2.356 60 A HA 0.964 5.284 4.320 0.001 0.000 0.323 60 A C -2.695 174.859 177.584 -0.051 0.000 1.119 60 A CA -2.040 49.971 52.037 -0.043 0.000 0.790 60 A CB 1.607 20.584 19.000 -0.039 0.000 1.273 60 A HN 0.607 nan 8.150 nan 0.000 0.452 61 P HA 0.189 nan 4.420 nan 0.000 0.275 61 P C -0.709 176.567 177.300 -0.039 0.000 1.228 61 P CA -0.214 62.861 63.100 -0.043 0.000 0.786 61 P CB 0.489 32.175 31.700 -0.023 0.000 0.927 62 R N 1.391 121.867 120.500 -0.039 0.000 2.543 62 R HA 0.155 4.495 4.340 0.001 0.000 0.277 62 R C 1.462 177.750 176.300 -0.021 0.000 1.074 62 R CA -0.109 55.972 56.100 -0.031 0.000 1.076 62 R CB 0.087 30.374 30.300 -0.022 0.000 0.993 62 R HN 0.514 nan 8.270 nan 0.000 0.459 63 S N 1.866 117.553 115.700 -0.022 0.000 2.345 63 S HA -0.106 4.364 4.470 0.001 0.000 0.220 63 S C 1.962 176.549 174.600 -0.022 0.000 1.031 63 S CA 1.392 59.578 58.200 -0.023 0.000 0.996 63 S CB -0.221 62.963 63.200 -0.027 0.000 0.882 63 S HN 0.889 nan 8.310 nan 0.000 0.445 64 G N 2.110 110.903 108.800 -0.012 0.000 2.440 64 G HA2 -0.151 3.809 3.960 0.001 0.000 0.218 64 G HA3 -0.151 3.809 3.960 0.001 0.000 0.218 64 G C 1.336 176.237 174.900 0.001 0.000 1.154 64 G CA 0.673 45.768 45.100 -0.009 0.000 0.767 64 G HN 0.406 nan 8.290 nan 0.000 0.552 65 L N 0.542 121.790 121.223 0.041 0.000 2.046 65 L HA -0.108 4.232 4.340 0.001 0.000 0.208 65 L C 3.423 180.298 176.870 0.009 0.000 1.077 65 L CA 1.117 55.995 54.840 0.063 0.000 0.747 65 L CB -0.532 41.536 42.059 0.015 0.000 0.896 65 L HN 0.344 nan 8.230 nan 0.000 0.432 66 A N 0.082 122.901 122.820 -0.003 0.000 1.855 66 A HA -0.130 4.191 4.320 0.001 0.000 0.215 66 A C 2.514 180.073 177.584 -0.042 0.000 1.191 66 A CA 1.746 53.791 52.037 0.013 0.000 0.613 66 A CB -0.660 18.347 19.000 0.013 0.000 0.829 66 A HN 0.393 nan 8.150 nan 0.000 0.442 67 A N -0.647 122.128 122.820 -0.075 0.000 1.929 67 A HA -0.063 4.257 4.320 0.001 0.000 0.216 67 A C 2.111 179.601 177.584 -0.156 0.000 1.176 67 A CA 1.707 53.673 52.037 -0.119 0.000 0.628 67 A CB -0.264 18.679 19.000 -0.095 0.000 0.816 67 A HN 0.530 nan 8.150 nan 0.000 0.444 68 K N -1.870 118.410 120.400 -0.201 0.000 2.242 68 K HA 0.078 4.398 4.320 0.001 0.000 0.200 68 K C 0.967 177.318 176.600 -0.415 0.000 1.050 68 K CA 0.875 56.940 56.287 -0.371 0.000 0.981 68 K CB 0.112 32.272 32.500 -0.567 0.000 0.795 68 K HN 0.517 nan 8.250 nan 0.000 0.477 69 H N -1.550 117.539 119.070 0.033 0.000 3.058 69 H HA 0.142 4.699 4.556 0.001 0.000 0.266 69 H C -0.391 175.014 175.328 0.128 0.000 1.135 69 H CA -0.291 55.790 56.048 0.055 0.000 1.174 69 H CB 0.635 30.382 29.762 -0.025 0.000 1.581 69 H HN 0.016 nan 8.280 nan 0.000 0.553 70 F N 1.252 121.223 119.950 0.036 0.000 3.080 70 F HA -0.217 4.310 4.527 0.001 0.000 0.292 70 F C -0.649 175.188 175.800 0.062 0.000 0.891 70 F CA -0.327 57.721 58.000 0.080 0.000 1.086 70 F CB -1.475 37.599 39.000 0.124 0.000 1.095 70 F HN -0.018 nan 8.300 nan 0.000 0.633 71 I N 1.025 121.687 120.570 0.153 0.000 2.365 71 I HA 0.315 4.485 4.170 0.001 0.000 0.291 71 I C 0.509 176.674 176.117 0.080 0.000 1.004 71 I CA -0.051 61.223 61.300 -0.044 0.000 1.311 71 I CB 1.361 39.163 38.000 -0.330 0.000 1.401 71 I HN 0.078 nan 8.210 nan 0.000 0.491 72 D N 4.444 124.890 120.400 0.078 0.000 2.477 72 D HA 0.550 5.191 4.640 0.001 0.000 0.234 72 D C -1.256 174.963 176.300 -0.135 0.000 1.048 72 D CA -0.325 53.745 54.000 0.117 0.000 0.959 72 D CB 2.546 43.626 40.800 0.468 0.000 1.408 72 D HN 0.104 nan 8.370 nan 0.000 0.496 73 V N 1.691 121.498 119.914 -0.178 0.000 2.384 73 V HA 0.733 4.853 4.120 0.001 0.000 0.287 73 V C 0.952 176.759 176.094 -0.478 0.000 1.020 73 V CA -0.446 61.648 62.300 -0.343 0.000 0.850 73 V CB 1.193 32.907 31.823 -0.182 0.000 0.987 73 V HN 0.620 nan 8.190 nan 0.000 0.436 74 G N 2.711 110.957 108.800 -0.923 0.000 2.535 74 G HA2 0.656 4.617 3.960 0.001 0.000 0.303 74 G HA3 0.656 4.617 3.960 0.001 0.000 0.303 74 G C 0.568 175.318 174.900 -0.250 0.000 1.237 74 G CA 0.359 45.059 45.100 -0.667 0.000 0.986 74 G HN 1.460 nan 8.290 nan 0.000 0.494 75 A N -0.949 121.830 122.820 -0.068 0.000 5.251 75 A HA 0.213 4.533 4.320 0.001 0.000 0.334 75 A C 2.339 179.901 177.584 -0.037 0.000 1.764 75 A CA 3.494 55.511 52.037 -0.034 0.000 0.708 75 A CB -1.405 17.566 19.000 -0.049 0.000 1.420 75 A HN 2.914 nan 8.150 nan 0.000 0.394 76 G N -4.162 104.612 108.800 -0.044 0.000 2.179 76 G HA2 0.139 4.100 3.960 0.001 0.000 0.220 76 G HA3 0.139 4.100 3.960 0.001 0.000 0.220 76 G C 0.315 175.249 174.900 0.057 0.000 0.990 76 G CA 0.670 45.762 45.100 -0.013 0.000 0.646 76 G HN 1.952 nan 8.290 nan 0.000 0.517 77 V N 2.558 122.498 119.914 0.042 0.000 2.334 77 V HA 0.486 4.607 4.120 0.001 0.000 0.267 77 V C 0.601 176.724 176.094 0.048 0.000 1.040 77 V CA -0.334 62.023 62.300 0.094 0.000 0.866 77 V CB 1.054 32.847 31.823 -0.050 0.000 1.019 77 V HN 0.318 nan 8.190 nan 0.000 0.468 78 I N 4.509 125.168 120.570 0.149 0.000 2.307 78 I HA 0.299 4.470 4.170 0.001 0.000 0.289 78 I C 0.247 176.471 176.117 0.177 0.000 1.021 78 I CA -0.419 60.924 61.300 0.072 0.000 1.224 78 I CB 0.835 38.889 38.000 0.089 0.000 1.376 78 I HN 0.502 nan 8.210 nan 0.000 0.470 79 D N 5.882 126.354 120.400 0.119 0.000 2.399 79 D HA -0.046 4.595 4.640 0.001 0.000 0.241 79 D C 1.066 177.500 176.300 0.224 0.000 1.133 79 D CA 0.102 54.207 54.000 0.176 0.000 0.890 79 D CB 1.438 42.317 40.800 0.132 0.000 1.201 79 D HN 0.601 nan 8.370 nan 0.000 0.432 80 E N 0.764 121.104 120.200 0.232 0.000 2.171 80 E HA -0.229 4.122 4.350 0.001 0.000 0.197 80 E C 0.634 177.318 176.600 0.141 0.000 0.997 80 E CA 1.150 57.666 56.400 0.193 0.000 0.810 80 E CB 0.239 30.061 29.700 0.203 0.000 0.738 80 E HN 0.442 nan 8.360 nan 0.000 0.467 81 D N -1.109 119.373 120.400 0.135 0.000 2.342 81 D HA -0.102 4.539 4.640 0.001 0.000 0.221 81 D C -0.170 176.217 176.300 0.144 0.000 1.101 81 D CA -0.400 53.662 54.000 0.102 0.000 0.837 81 D CB -0.690 40.147 40.800 0.060 0.000 0.938 81 D HN 0.103 nan 8.370 nan 0.000 0.508 82 Y N 1.823 122.154 120.300 0.052 0.000 2.402 82 Y HA 0.304 4.855 4.550 0.001 0.000 0.333 82 Y C 0.746 176.673 175.900 0.045 0.000 1.076 82 Y CA -0.358 57.771 58.100 0.049 0.000 1.299 82 Y CB 0.765 39.260 38.460 0.058 0.000 1.197 82 Y HN -0.221 nan 8.280 nan 0.000 0.517 83 R N 4.154 124.367 120.500 -0.478 0.000 2.565 83 R HA 0.260 4.601 4.340 0.001 0.000 0.347 83 R C 0.498 176.468 176.300 -0.549 0.000 1.010 83 R CA 0.283 56.155 56.100 -0.380 0.000 1.126 83 R CB 0.521 30.715 30.300 -0.176 0.000 1.331 83 R HN 0.850 nan 8.270 nan 0.000 0.552 84 G N 0.585 108.653 108.800 -1.221 0.000 2.525 84 G HA2 0.021 3.982 3.960 0.001 0.000 0.287 84 G HA3 0.021 3.982 3.960 0.001 0.000 0.287 84 G C -0.166 174.553 174.900 -0.300 0.000 1.350 84 G CA -0.431 44.231 45.100 -0.729 0.000 1.039 84 G HN 0.047 nan 8.290 nan 0.000 0.513 85 N N -0.389 118.327 118.700 0.026 0.000 2.452 85 N HA 0.033 4.773 4.740 0.001 0.000 0.266 85 N C 0.083 175.773 175.510 0.299 0.000 1.209 85 N CA -0.125 53.018 53.050 0.155 0.000 0.929 85 N CB 0.945 39.522 38.487 0.151 0.000 1.063 85 N HN 0.047 nan 8.380 nan 0.000 0.472 86 V N 3.012 123.082 119.914 0.260 0.000 2.446 86 V HA 0.283 4.404 4.120 0.001 0.000 0.276 86 V C 1.210 177.391 176.094 0.145 0.000 1.030 86 V CA -0.311 62.134 62.300 0.241 0.000 1.033 86 V CB 0.440 32.369 31.823 0.176 0.000 0.993 86 V HN 0.690 nan 8.190 nan 0.000 0.477 87 G N 3.997 112.854 108.800 0.095 0.000 2.388 87 G HA2 0.588 4.549 3.960 0.001 0.000 0.330 87 G HA3 0.588 4.549 3.960 0.001 0.000 0.330 87 G C -0.986 173.904 174.900 -0.016 0.000 1.142 87 G CA -0.455 44.669 45.100 0.040 0.000 0.908 87 G HN 0.533 nan 8.290 nan 0.000 0.473 88 V N 2.068 121.955 119.914 -0.046 0.000 2.384 88 V HA 0.273 4.393 4.120 0.001 0.000 0.287 88 V C 0.004 176.011 176.094 -0.146 0.000 1.020 88 V CA -0.692 61.552 62.300 -0.093 0.000 0.850 88 V CB 1.592 33.365 31.823 -0.083 0.000 0.987 88 V HN 0.529 nan 8.190 nan 0.000 0.436 89 V N 6.953 126.756 119.914 -0.184 0.000 2.353 89 V HA 0.345 4.466 4.120 0.001 0.000 0.264 89 V C 0.065 175.923 176.094 -0.394 0.000 1.049 89 V CA -0.204 61.951 62.300 -0.242 0.000 0.896 89 V CB 0.737 32.423 31.823 -0.228 0.000 1.025 89 V HN 0.597 nan 8.190 nan 0.000 0.475 90 L N 5.795 126.848 121.223 -0.283 0.000 2.295 90 L HA 0.586 4.927 4.340 0.001 0.000 0.285 90 L C -0.511 176.274 176.870 -0.142 0.000 1.035 90 L CA -0.168 54.511 54.840 -0.268 0.000 0.806 90 L CB 1.370 43.342 42.059 -0.145 0.000 1.214 90 L HN 0.466 nan 8.230 nan 0.000 0.426 91 F N 1.912 121.698 119.950 -0.274 0.000 2.427 91 F HA 0.274 4.802 4.527 0.001 0.000 0.346 91 F C 0.396 175.825 175.800 -0.619 0.000 1.120 91 F CA -0.927 56.754 58.000 -0.531 0.000 1.033 91 F CB 1.660 40.191 39.000 -0.781 0.000 1.126 91 F HN 0.462 nan 8.300 nan 0.000 0.462 92 N N 3.677 122.152 118.700 -0.376 0.000 2.546 92 N HA 0.216 4.957 4.740 0.001 0.000 0.238 92 N C -0.303 174.944 175.510 -0.437 0.000 0.984 92 N CA -0.429 52.431 53.050 -0.317 0.000 0.935 92 N CB 0.265 38.686 38.487 -0.109 0.000 1.122 92 N HN 0.345 nan 8.380 nan 0.000 0.510 93 F N 0.599 120.380 119.950 -0.282 0.000 2.765 93 F HA 0.371 4.899 4.527 0.002 0.000 0.302 93 F C 1.859 177.236 175.800 -0.705 0.000 1.111 93 F CA -0.343 57.260 58.000 -0.662 0.000 1.359 93 F CB -0.309 37.955 39.000 -1.226 0.000 1.097 93 F HN 0.386 nan 8.300 nan 0.000 0.577 94 G N 0.134 108.848 108.800 -0.143 0.000 2.651 94 G HA2 0.138 4.098 3.960 0.001 0.000 0.260 94 G HA3 0.138 4.098 3.960 0.001 0.000 0.260 94 G C 0.749 175.679 174.900 0.051 0.000 1.216 94 G CA -0.459 44.688 45.100 0.077 0.000 0.913 94 G HN 0.221 nan 8.290 nan 0.000 0.535 95 K N -0.296 120.167 120.400 0.104 0.000 2.374 95 K HA 0.120 4.440 4.320 0.001 0.000 0.196 95 K C 0.140 176.785 176.600 0.075 0.000 1.023 95 K CA 0.361 56.693 56.287 0.074 0.000 1.103 95 K CB 0.369 32.917 32.500 0.081 0.000 0.848 95 K HN 0.429 nan 8.250 nan 0.000 0.528 96 E N 1.653 121.912 120.200 0.099 0.000 2.244 96 E HA 0.115 4.466 4.350 0.001 0.000 0.266 96 E C -0.806 175.858 176.600 0.106 0.000 0.914 96 E CA -0.726 55.732 56.400 0.098 0.000 0.794 96 E CB 1.653 31.424 29.700 0.118 0.000 1.210 96 E HN 0.095 nan 8.360 nan 0.000 0.414 97 K N 0.948 121.399 120.400 0.085 0.000 2.414 97 K HA 0.195 4.516 4.320 0.001 0.000 0.272 97 K C -0.762 175.925 176.600 0.145 0.000 0.993 97 K CA -0.064 56.278 56.287 0.091 0.000 0.964 97 K CB 0.552 33.081 32.500 0.049 0.000 0.925 97 K HN 0.405 nan 8.250 nan 0.000 0.487 98 F N 1.897 121.839 119.950 -0.013 0.000 2.467 98 F HA 0.236 4.764 4.527 0.002 0.000 0.336 98 F C -0.560 175.230 175.800 -0.016 0.000 1.123 98 F CA -0.726 57.253 58.000 -0.035 0.000 0.964 98 F CB 1.536 40.515 39.000 -0.035 0.000 1.136 98 F HN 0.550 nan 8.300 nan 0.000 0.447 99 E N 5.811 125.618 120.200 -0.655 0.000 2.146 99 E HA 0.327 4.677 4.350 0.001 0.000 0.282 99 E C -1.000 175.255 176.600 -0.576 0.000 0.989 99 E CA -0.552 55.581 56.400 -0.444 0.000 0.799 99 E CB 2.315 31.838 29.700 -0.295 0.000 1.088 99 E HN 0.332 nan 8.360 nan 0.000 0.397 100 V N 4.155 123.943 119.914 -0.210 0.000 2.398 100 V HA 0.276 4.397 4.120 0.001 0.000 0.286 100 V C 0.274 176.374 176.094 0.009 0.000 1.026 100 V CA -0.734 61.535 62.300 -0.052 0.000 0.868 100 V CB 1.431 33.362 31.823 0.181 0.000 0.982 100 V HN 0.437 nan 8.190 nan 0.000 0.443 101 K N 2.845 123.242 120.400 -0.006 0.000 2.208 101 K HA 0.419 4.740 4.320 0.001 0.000 0.247 101 K C -0.257 176.366 176.600 0.039 0.000 0.953 101 K CA -1.036 55.251 56.287 0.000 0.000 0.837 101 K CB 2.344 34.828 32.500 -0.026 0.000 1.131 101 K HN 0.640 nan 8.250 nan 0.000 0.431 102 K N 0.392 120.796 120.400 0.008 0.000 2.504 102 K HA -0.099 4.222 4.320 0.001 0.000 0.278 102 K C 0.684 177.302 176.600 0.029 0.000 1.025 102 K CA 1.561 57.846 56.287 -0.004 0.000 1.093 102 K CB -0.226 32.229 32.500 -0.076 0.000 0.873 102 K HN 0.820 nan 8.250 nan 0.000 0.483 103 G N 3.076 111.920 108.800 0.073 0.000 2.213 103 G HA2 -0.207 3.753 3.960 0.001 0.000 0.236 103 G HA3 -0.207 3.753 3.960 0.001 0.000 0.236 103 G C -0.446 174.595 174.900 0.235 0.000 0.991 103 G CA 0.121 45.288 45.100 0.110 0.000 0.629 103 G HN 0.729 nan 8.290 nan 0.000 0.517 104 D N 1.145 121.650 120.400 0.175 0.000 2.382 104 D HA 0.446 5.087 4.640 0.001 0.000 0.245 104 D C 1.058 177.437 176.300 0.132 0.000 1.120 104 D CA -0.030 54.060 54.000 0.149 0.000 0.890 104 D CB 0.452 41.304 40.800 0.087 0.000 1.201 104 D HN 0.510 nan 8.370 nan 0.000 0.433 105 R N 2.115 122.622 120.500 0.011 0.000 2.248 105 R HA 0.280 4.620 4.340 0.001 0.000 0.328 105 R C 0.577 176.815 176.300 -0.103 0.000 1.067 105 R CA -0.187 55.752 56.100 -0.269 0.000 0.924 105 R CB 0.219 30.304 30.300 -0.358 0.000 1.013 105 R HN 0.434 nan 8.270 nan 0.000 0.454 106 I N -1.337 119.171 120.570 -0.102 0.000 4.327 106 I HA 0.518 4.688 4.170 0.001 0.000 0.331 106 I C 0.370 176.455 176.117 -0.052 0.000 1.348 106 I CA -0.198 61.092 61.300 -0.016 0.000 1.152 106 I CB 0.764 38.785 38.000 0.035 0.000 1.151 106 I HN 0.566 nan 8.210 nan 0.000 0.410 107 A N 0.955 123.718 122.820 -0.095 0.000 2.438 107 A HA 0.799 5.120 4.320 0.001 0.000 0.301 107 A C -1.778 175.748 177.584 -0.096 0.000 1.101 107 A CA -0.575 51.412 52.037 -0.084 0.000 0.621 107 A CB 0.763 19.718 19.000 -0.075 0.000 1.350 107 A HN 0.319 nan 8.150 nan 0.000 0.496 108 Q N -0.315 119.443 119.800 -0.070 0.000 2.421 108 Q HA 0.784 5.125 4.340 0.001 0.000 0.280 108 Q C -1.822 174.160 176.000 -0.031 0.000 1.085 108 Q CA -0.835 54.936 55.803 -0.054 0.000 0.807 108 Q CB 2.106 30.810 28.738 -0.058 0.000 1.405 108 Q HN 0.925 nan 8.270 nan 0.000 0.419 109 L N 2.578 123.803 121.223 0.004 0.000 2.287 109 L HA 0.577 4.918 4.340 0.001 0.000 0.287 109 L C -1.534 175.345 176.870 0.014 0.000 1.022 109 L CA -0.486 54.359 54.840 0.008 0.000 0.814 109 L CB 1.296 43.372 42.059 0.029 0.000 1.217 109 L HN 0.715 nan 8.230 nan 0.000 0.420 110 I N 4.272 124.812 120.570 -0.050 0.000 2.404 110 I HA 0.286 4.456 4.170 0.001 0.000 0.293 110 I C -0.530 175.505 176.117 -0.137 0.000 0.992 110 I CA -0.573 60.682 61.300 -0.075 0.000 1.149 110 I CB 1.608 39.546 38.000 -0.103 0.000 1.315 110 I HN 0.534 nan 8.210 nan 0.000 0.446 111 C N 5.456 124.705 119.300 -0.085 0.000 2.218 111 C HA 0.181 4.642 4.460 0.001 0.000 0.353 111 C C 0.521 175.414 174.990 -0.161 0.000 1.070 111 C CA -0.752 58.199 59.018 -0.111 0.000 1.497 111 C CB -1.668 26.062 27.740 -0.016 0.000 1.951 111 C HN 0.564 nan 8.230 nan 0.000 0.493 112 E N 2.564 122.571 120.200 -0.322 0.000 2.223 112 E HA 0.161 4.512 4.350 0.001 0.000 0.282 112 E C 0.035 176.547 176.600 -0.146 0.000 1.046 112 E CA -0.067 56.165 56.400 -0.280 0.000 0.857 112 E CB 1.002 30.422 29.700 -0.466 0.000 1.055 112 E HN 0.601 nan 8.360 nan 0.000 0.409 113 R N 2.894 123.335 120.500 -0.099 0.000 2.389 113 R HA 0.341 4.682 4.340 0.001 0.000 0.295 113 R C 0.465 176.676 176.300 -0.148 0.000 1.075 113 R CA 0.046 56.086 56.100 -0.099 0.000 1.005 113 R CB 0.173 30.403 30.300 -0.116 0.000 0.987 113 R HN 0.508 nan 8.270 nan 0.000 0.452 114 I N -1.356 119.105 120.570 -0.181 0.000 3.074 114 I HA 0.530 4.701 4.170 0.001 0.000 0.310 114 I C -0.818 175.068 176.117 -0.385 0.000 1.153 114 I CA -1.219 59.914 61.300 -0.279 0.000 0.993 114 I CB 1.770 39.645 38.000 -0.208 0.000 1.237 114 I HN 0.274 nan 8.210 nan 0.000 0.443 115 F N 1.310 121.145 119.950 -0.193 0.000 2.403 115 F HA 0.447 4.974 4.527 0.001 0.000 0.326 115 F C -0.638 174.974 175.800 -0.314 0.000 1.081 115 F CA -0.527 57.384 58.000 -0.148 0.000 1.041 115 F CB 1.256 40.225 39.000 -0.051 0.000 1.234 115 F HN 0.351 nan 8.300 nan 0.000 0.503 116 Y N 1.809 122.263 120.300 0.256 0.000 2.726 116 Y HA 0.277 4.828 4.550 0.001 0.000 0.367 116 Y C -1.858 174.095 175.900 0.088 0.000 1.038 116 Y CA -2.124 56.056 58.100 0.133 0.000 1.174 116 Y CB -0.790 37.732 38.460 0.103 0.000 1.265 116 Y HN 0.276 nan 8.280 nan 0.000 0.622 117 P HA 0.128 nan 4.420 nan 0.000 0.274 117 P C -0.251 177.087 177.300 0.063 0.000 1.231 117 P CA -0.385 62.754 63.100 0.065 0.000 0.790 117 P CB 1.433 33.139 31.700 0.010 0.000 0.951 118 E N 0.881 121.101 120.200 0.033 0.000 2.366 118 E HA 0.275 4.626 4.350 0.001 0.000 0.266 118 E C -0.681 175.928 176.600 0.015 0.000 1.051 118 E CA -0.461 55.955 56.400 0.027 0.000 0.884 118 E CB 0.292 30.002 29.700 0.015 0.000 1.006 118 E HN 0.444 nan 8.360 nan 0.000 0.417 119 I N 2.601 123.182 120.570 0.018 0.000 2.385 119 I HA 0.276 4.447 4.170 0.001 0.000 0.294 119 I C -0.436 175.685 176.117 0.007 0.000 0.988 119 I CA -0.271 61.036 61.300 0.012 0.000 1.265 119 I CB 0.720 38.730 38.000 0.016 0.000 1.388 119 I HN 0.438 nan 8.210 nan 0.000 0.480 120 E N 6.913 127.114 120.200 0.003 0.000 2.241 120 E HA 0.206 4.556 4.350 0.001 0.000 0.263 120 E C -1.267 175.334 176.600 0.002 0.000 0.882 120 E CA -0.689 55.712 56.400 0.001 0.000 0.769 120 E CB 1.478 31.176 29.700 -0.003 0.000 1.185 120 E HN 0.646 nan 8.360 nan 0.000 0.415 121 E N 3.338 123.540 120.200 0.003 0.000 2.289 121 E HA 0.271 4.621 4.350 0.001 0.000 0.278 121 E C -0.578 176.023 176.600 0.002 0.000 1.032 121 E CA -0.549 55.853 56.400 0.003 0.000 0.854 121 E CB 0.994 30.697 29.700 0.004 0.000 1.046 121 E HN 0.324 nan 8.360 nan 0.000 0.409 122 V N 1.544 121.459 119.914 0.002 0.000 3.046 122 V HA 0.259 4.380 4.120 0.001 0.000 0.316 122 V C 0.968 177.064 176.094 0.002 0.000 1.104 122 V CA -0.872 61.428 62.300 0.001 0.000 1.006 122 V CB 1.783 33.606 31.823 -0.000 0.000 1.058 122 V HN 0.807 nan 8.190 nan 0.000 0.440 123 Q N 1.076 120.877 119.800 0.002 0.000 2.084 123 Q HA 0.147 4.487 4.340 0.001 0.000 0.202 123 Q C 0.585 176.586 176.000 0.003 0.000 0.978 123 Q CA 1.949 57.753 55.803 0.002 0.000 0.844 123 Q CB 0.354 29.093 28.738 0.002 0.000 0.898 123 Q HN 1.240 nan 8.270 nan 0.000 0.426 124 A N -0.705 122.116 122.820 0.002 0.000 2.605 124 A HA 0.570 4.890 4.320 0.001 0.000 0.294 124 A C -1.473 176.112 177.584 0.002 0.000 1.062 124 A CA -0.727 51.311 52.037 0.003 0.000 0.682 124 A CB 0.611 19.612 19.000 0.003 0.000 1.278 124 A HN 0.171 nan 8.150 nan 0.000 0.410 125 L N 0.487 121.711 121.223 0.002 0.000 2.387 125 L HA 0.524 4.864 4.340 0.001 0.000 0.266 125 L C -0.190 176.681 176.870 0.001 0.000 1.059 125 L CA -0.839 54.002 54.840 0.001 0.000 0.801 125 L CB 1.322 43.382 42.059 0.001 0.000 1.223 125 L HN 0.798 nan 8.230 nan 0.000 0.456 126 D N -0.299 120.100 120.400 -0.000 0.000 2.225 126 D HA 0.141 4.782 4.640 0.001 0.000 0.249 126 D C -0.883 175.416 176.300 -0.000 0.000 1.052 126 D CA -0.294 53.706 54.000 -0.000 0.000 0.909 126 D CB 0.857 41.656 40.800 -0.001 0.000 1.186 126 D HN 0.333 nan 8.370 nan 0.000 0.431 127 D N 1.062 121.463 120.400 0.000 0.000 2.372 127 D HA 0.163 4.804 4.640 0.001 0.000 0.243 127 D C 0.413 176.713 176.300 -0.001 0.000 1.121 127 D CA -0.046 53.954 54.000 0.000 0.000 0.898 127 D CB 0.865 41.666 40.800 0.001 0.000 1.202 127 D HN 0.378 nan 8.370 nan 0.000 0.428 128 T N -2.288 112.265 114.554 -0.001 0.000 2.905 128 T HA 0.235 4.585 4.350 0.001 0.000 0.283 128 T C 0.953 175.652 174.700 -0.002 0.000 1.031 128 T CA -0.801 61.298 62.100 -0.002 0.000 1.002 128 T CB 1.870 70.735 68.868 -0.004 0.000 1.200 128 T HN 0.168 nan 8.240 nan 0.000 0.560 129 E N -0.038 120.160 120.200 -0.003 0.000 2.106 129 E HA -0.090 4.261 4.350 0.001 0.000 0.192 129 E C 2.159 178.757 176.600 -0.004 0.000 0.984 129 E CA 0.700 57.099 56.400 -0.003 0.000 0.806 129 E CB -0.144 29.555 29.700 -0.003 0.000 0.750 129 E HN 0.629 nan 8.360 nan 0.000 0.458 130 R N 0.313 120.809 120.500 -0.006 0.000 2.073 130 R HA -0.117 4.223 4.340 0.001 0.000 0.234 130 R C 1.356 177.652 176.300 -0.007 0.000 1.134 130 R CA 1.493 57.587 56.100 -0.009 0.000 0.952 130 R CB -0.232 30.058 30.300 -0.016 0.000 0.850 130 R HN 0.194 nan 8.270 nan 0.000 0.433 131 G N -0.672 108.125 108.800 -0.005 0.000 2.531 131 G HA2 -0.392 3.569 3.960 0.001 0.000 0.274 131 G HA3 -0.392 3.569 3.960 0.001 0.000 0.274 131 G C 0.441 175.341 174.900 -0.000 0.000 1.159 131 G CA 0.620 45.719 45.100 -0.001 0.000 0.969 131 G HN 0.561 nan 8.290 nan 0.000 0.554 132 S N 0.604 116.308 115.700 0.007 0.000 2.605 132 S HA 0.497 4.968 4.470 0.001 0.000 0.217 132 S C 1.241 175.854 174.600 0.021 0.000 0.958 132 S CA 0.970 59.180 58.200 0.016 0.000 0.919 132 S CB 0.457 63.672 63.200 0.024 0.000 0.780 132 S HN 1.980 nan 8.310 nan 0.000 0.507 133 G N 0.638 109.443 108.800 0.009 0.000 2.346 133 G HA2 0.509 4.470 3.960 0.001 0.000 0.275 133 G HA3 0.509 4.470 3.960 0.001 0.000 0.275 133 G C 0.106 174.999 174.900 -0.012 0.000 1.190 133 G CA 0.008 45.115 45.100 0.011 0.000 1.015 133 G HN 0.613 nan 8.290 nan 0.000 0.441 134 G N 0.311 109.119 108.800 0.013 0.000 2.708 134 G HA2 0.577 4.538 3.960 0.001 0.000 0.289 134 G HA3 0.577 4.538 3.960 0.001 0.000 0.289 134 G C -0.314 174.620 174.900 0.057 0.000 1.416 134 G CA -1.011 44.044 45.100 -0.076 0.000 0.829 134 G HN 0.746 nan 8.290 nan 0.000 0.480 135 F N -0.382 119.568 119.950 -0.001 0.000 2.983 135 F HA 0.000 4.527 4.527 -0.000 0.000 0.288 135 F C 1.559 177.358 175.800 -0.003 0.000 0.980 135 F CA 1.821 59.820 58.000 -0.002 0.000 0.965 135 F CB -1.276 37.722 39.000 -0.002 0.000 0.967 135 F HN 1.952 nan 8.300 nan 0.000 0.800 136 G N 0.000 108.851 108.800 0.086 0.000 5.446 136 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 136 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 136 G CA 0.000 45.135 45.100 0.059 0.000 0.502 136 G HN 0.000 nan 8.290 nan 0.000 0.925