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 1w7s_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.577 174.600 -0.038 0.000 1.055 2 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 2 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 3 K N 0.675 121.054 120.400 -0.035 0.000 2.026 3 K HA -0.044 4.276 4.320 0.000 0.000 0.208 3 K C 2.089 178.682 176.600 -0.013 0.000 1.048 3 K CA 2.018 58.289 56.287 -0.027 0.000 0.929 3 K CB -1.135 31.346 32.500 -0.033 0.000 0.713 3 K HN 0.831 nan 8.250 nan 0.000 0.439 4 G N 0.994 109.795 108.800 0.003 0.000 2.448 4 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 4 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 4 G C 1.351 176.354 174.900 0.173 0.000 1.127 4 G CA 0.627 45.767 45.100 0.067 0.000 0.766 4 G HN 0.473 nan 8.290 nan 0.000 0.552 5 E N 0.597 120.857 120.200 0.100 0.000 2.130 5 E HA -0.206 4.144 4.350 0.000 0.000 0.196 5 E C 2.173 178.877 176.600 0.174 0.000 0.998 5 E CA 1.248 57.723 56.400 0.124 0.000 0.806 5 E CB -0.129 29.579 29.700 0.014 0.000 0.738 5 E HN 0.630 nan 8.360 nan 0.000 0.459 6 E N 0.137 120.385 120.200 0.079 0.000 2.204 6 E HA -0.163 4.187 4.350 0.000 0.000 0.195 6 E C 2.104 178.704 176.600 -0.000 0.000 0.990 6 E CA 0.693 57.113 56.400 0.033 0.000 0.821 6 E CB -0.064 29.627 29.700 -0.015 0.000 0.750 6 E HN 0.370 nan 8.360 nan 0.000 0.477 7 L N -0.349 120.847 121.223 -0.046 0.000 2.456 7 L HA -0.089 4.251 4.340 0.000 0.000 0.224 7 L C 1.077 177.733 176.870 -0.357 0.000 1.148 7 L CA 0.693 55.353 54.840 -0.300 0.000 0.825 7 L CB -0.052 41.649 42.059 -0.597 0.000 0.937 7 L HN 0.104 nan 8.230 nan 0.000 0.450 8 F N -1.626 118.360 119.950 0.060 0.000 2.654 8 F HA 0.061 4.588 4.527 0.000 0.000 0.303 8 F C 2.174 178.034 175.800 0.100 0.000 1.099 8 F CA 0.093 58.161 58.000 0.113 0.000 1.270 8 F CB -0.200 38.836 39.000 0.060 0.000 1.024 8 F HN -0.014 nan 8.300 nan 0.000 0.548 9 T N -2.612 112.045 114.554 0.171 0.000 3.007 9 T HA 0.202 4.552 4.350 0.000 0.000 0.270 9 T C 1.208 175.980 174.700 0.119 0.000 1.107 9 T CA 0.879 63.050 62.100 0.119 0.000 1.118 9 T CB -0.197 68.711 68.868 0.066 0.000 0.889 9 T HN 0.224 nan 8.240 nan 0.000 0.506 10 G N 0.325 109.203 108.800 0.130 0.000 3.251 10 G HA2 0.559 4.519 3.960 0.000 0.000 0.248 10 G HA3 0.559 4.519 3.960 0.000 0.000 0.248 10 G C -1.173 173.827 174.900 0.168 0.000 1.320 10 G CA -0.753 44.425 45.100 0.131 0.000 0.982 10 G HN 0.193 nan 8.290 nan 0.000 0.575 11 V N 0.497 120.488 119.914 0.128 0.000 2.508 11 V HA 0.357 4.477 4.120 0.000 0.000 0.281 11 V C -0.076 176.084 176.094 0.110 0.000 1.041 11 V CA -0.233 62.134 62.300 0.112 0.000 1.016 11 V CB 0.909 32.766 31.823 0.057 0.000 0.984 11 V HN 0.369 nan 8.190 nan 0.000 0.478 12 V N 8.139 128.146 119.914 0.155 0.000 2.417 12 V HA 0.401 4.521 4.120 0.000 0.000 0.291 12 V C -2.229 173.914 176.094 0.081 0.000 1.024 12 V CA -2.031 60.376 62.300 0.177 0.000 0.861 12 V CB 1.962 34.005 31.823 0.367 0.000 0.985 12 V HN 0.727 nan 8.190 nan 0.000 0.436 13 P HA 0.375 nan 4.420 nan 0.000 0.271 13 P C -0.803 176.492 177.300 -0.008 0.000 1.218 13 P CA 0.064 63.159 63.100 -0.008 0.000 0.780 13 P CB 0.773 32.473 31.700 -0.001 0.000 0.901 14 I N 2.374 122.908 120.570 -0.060 0.000 2.608 14 I HA 0.393 4.563 4.170 0.000 0.000 0.295 14 I C -0.431 175.652 176.117 -0.057 0.000 1.049 14 I CA -0.962 60.311 61.300 -0.044 0.000 1.063 14 I CB 1.945 39.893 38.000 -0.087 0.000 1.248 14 I HN 0.092 nan 8.210 nan 0.000 0.424 15 L N 6.317 127.523 121.223 -0.027 0.000 2.370 15 L HA 0.694 5.034 4.340 0.000 0.000 0.266 15 L C -0.922 175.963 176.870 0.025 0.000 1.002 15 L CA -0.761 54.065 54.840 -0.022 0.000 0.818 15 L CB 2.326 44.377 42.059 -0.013 0.000 1.325 15 L HN 0.262 nan 8.230 nan 0.000 0.418 16 V N 3.242 123.184 119.914 0.046 0.000 2.638 16 V HA 0.582 4.702 4.120 0.000 0.000 0.306 16 V C -0.710 175.458 176.094 0.123 0.000 1.052 16 V CA -0.800 61.581 62.300 0.134 0.000 0.885 16 V CB 2.339 34.322 31.823 0.268 0.000 0.999 16 V HN 0.667 nan 8.190 nan 0.000 0.424 17 E N 4.368 124.648 120.200 0.134 0.000 2.256 17 E HA 0.530 4.880 4.350 0.000 0.000 0.268 17 E C -1.561 175.129 176.600 0.150 0.000 0.877 17 E CA -0.596 55.876 56.400 0.120 0.000 0.757 17 E CB 3.138 32.882 29.700 0.073 0.000 1.183 17 E HN 0.437 nan 8.360 nan 0.000 0.418 18 L N 2.579 123.903 121.223 0.168 0.000 2.385 18 L HA 0.513 4.853 4.340 0.000 0.000 0.273 18 L C -1.344 175.534 176.870 0.013 0.000 0.990 18 L CA -0.412 54.513 54.840 0.142 0.000 0.821 18 L CB 1.864 44.113 42.059 0.317 0.000 1.279 18 L HN 0.412 nan 8.230 nan 0.000 0.412 19 D N 3.630 123.980 120.400 -0.083 0.000 2.391 19 D HA 0.674 5.314 4.640 0.000 0.000 0.245 19 D C -0.137 175.943 176.300 -0.366 0.000 1.069 19 D CA 0.026 53.909 54.000 -0.196 0.000 0.831 19 D CB 2.466 43.197 40.800 -0.115 0.000 1.204 19 D HN 0.790 nan 8.370 nan 0.000 0.503 20 G N 0.673 109.031 108.800 -0.737 0.000 2.563 20 G HA2 0.493 4.453 3.960 0.000 0.000 0.302 20 G HA3 0.493 4.453 3.960 0.000 0.000 0.302 20 G C -1.489 172.924 174.900 -0.812 0.000 1.301 20 G CA -0.487 43.978 45.100 -1.059 0.000 0.965 20 G HN 0.285 nan 8.290 nan 0.000 0.480 21 D N 0.474 120.652 120.400 -0.369 0.000 2.478 21 D HA 0.364 5.004 4.640 0.000 0.000 0.240 21 D C -1.286 175.063 176.300 0.083 0.000 1.364 21 D CA -0.259 53.700 54.000 -0.069 0.000 0.987 21 D CB 1.811 42.576 40.800 -0.057 0.000 1.328 21 D HN 0.210 nan 8.370 nan 0.000 0.584 22 V N 5.277 125.329 119.914 0.230 0.000 2.378 22 V HA 0.418 4.538 4.120 0.000 0.000 0.288 22 V C 0.976 177.225 176.094 0.258 0.000 1.016 22 V CA -0.762 61.659 62.300 0.201 0.000 0.840 22 V CB 1.169 33.028 31.823 0.060 0.000 0.994 22 V HN 0.805 nan 8.190 nan 0.000 0.431 23 N N 3.996 122.852 118.700 0.260 0.000 2.721 23 N HA -0.263 4.477 4.740 0.000 0.000 0.249 23 N C 1.192 176.793 175.510 0.152 0.000 1.072 23 N CA 0.688 53.884 53.050 0.243 0.000 0.710 23 N CB -0.557 38.111 38.487 0.302 0.000 0.993 23 N HN 1.357 nan 8.380 nan 0.000 0.547 24 G N -0.815 108.041 108.800 0.094 0.000 2.225 24 G HA2 -0.315 3.645 3.960 0.000 0.000 0.254 24 G HA3 -0.315 3.645 3.960 0.000 0.000 0.254 24 G C -0.127 174.733 174.900 -0.067 0.000 0.988 24 G CA 0.597 45.687 45.100 -0.017 0.000 0.625 24 G HN 0.696 nan 8.290 nan 0.000 0.527 25 H N 1.942 121.050 119.070 0.063 0.000 3.015 25 H HA 0.464 5.020 4.556 0.000 0.000 0.268 25 H C 0.594 176.024 175.328 0.170 0.000 1.113 25 H CA 0.215 56.316 56.048 0.089 0.000 1.479 25 H CB 0.648 30.445 29.762 0.059 0.000 1.493 25 H HN 0.082 nan 8.280 nan 0.000 0.486 26 K N 4.208 124.726 120.400 0.196 0.000 2.174 26 K HA 0.339 4.659 4.320 0.000 0.000 0.275 26 K C -0.540 176.198 176.600 0.231 0.000 1.015 26 K CA -0.480 55.875 56.287 0.112 0.000 0.933 26 K CB 1.216 33.732 32.500 0.026 0.000 1.025 26 K HN 0.557 nan 8.250 nan 0.000 0.463 27 F N -2.431 117.516 119.950 -0.006 0.000 2.693 27 F HA 0.504 5.031 4.527 0.000 0.000 0.309 27 F C -1.034 174.769 175.800 0.004 0.000 1.129 27 F CA -0.945 57.049 58.000 -0.009 0.000 0.948 27 F CB 1.297 40.271 39.000 -0.043 0.000 1.315 27 F HN 0.210 nan 8.300 nan 0.000 0.447 28 S N 1.120 116.914 115.700 0.156 0.000 2.536 28 S HA 0.849 5.319 4.470 0.000 0.000 0.287 28 S C -1.377 173.367 174.600 0.240 0.000 1.101 28 S CA -0.776 57.484 58.200 0.099 0.000 0.950 28 S CB 2.109 65.344 63.200 0.058 0.000 1.056 28 S HN 0.646 nan 8.310 nan 0.000 0.481 29 V N 2.084 122.149 119.914 0.253 0.000 2.709 29 V HA 0.607 4.727 4.120 0.000 0.000 0.308 29 V C -0.447 175.773 176.094 0.209 0.000 1.062 29 V CA -0.622 61.859 62.300 0.302 0.000 0.901 29 V CB 2.174 34.266 31.823 0.448 0.000 1.003 29 V HN 0.880 nan 8.190 nan 0.000 0.425 30 S N 2.064 117.866 115.700 0.170 0.000 2.501 30 S HA 0.878 5.348 4.470 0.000 0.000 0.301 30 S C 0.172 174.811 174.600 0.064 0.000 1.096 30 S CA -0.471 57.789 58.200 0.101 0.000 1.063 30 S CB 1.898 65.133 63.200 0.058 0.000 1.042 30 S HN 1.141 nan 8.310 nan 0.000 0.494 31 G N 1.117 109.916 108.800 -0.001 0.000 2.574 31 G HA2 0.754 4.714 3.960 0.000 0.000 0.299 31 G HA3 0.754 4.714 3.960 0.000 0.000 0.299 31 G C -1.580 173.174 174.900 -0.243 0.000 1.298 31 G CA -0.871 44.080 45.100 -0.249 0.000 0.952 31 G HN 0.702 nan 8.290 nan 0.000 0.477 32 E N -0.497 119.488 120.200 -0.358 0.000 2.412 32 E HA 0.790 5.140 4.350 0.000 0.000 0.279 32 E C -0.091 176.335 176.600 -0.290 0.000 0.984 32 E CA -0.778 55.475 56.400 -0.245 0.000 0.788 32 E CB 2.049 31.652 29.700 -0.161 0.000 1.277 32 E HN 1.382 nan 8.360 nan 0.000 0.455 33 G N 0.830 109.499 108.800 -0.219 0.000 2.513 33 G HA2 0.368 4.328 3.960 0.000 0.000 0.182 33 G HA3 0.368 4.328 3.960 0.000 0.000 0.182 33 G C -1.678 173.107 174.900 -0.191 0.000 1.190 33 G CA -0.094 44.875 45.100 -0.217 0.000 0.987 33 G HN 0.890 nan 8.290 nan 0.000 0.479 34 E N -1.370 118.690 120.200 -0.232 0.000 2.401 34 E HA 0.593 4.943 4.350 0.000 0.000 0.280 34 E C -0.555 175.801 176.600 -0.408 0.000 1.039 34 E CA -0.793 55.458 56.400 -0.249 0.000 0.814 34 E CB 1.620 31.231 29.700 -0.148 0.000 1.275 34 E HN 1.361 nan 8.360 nan 0.000 0.448 35 G N 0.253 108.712 108.800 -0.569 0.000 2.524 35 G HA2 0.498 4.459 3.960 0.000 0.000 0.310 35 G HA3 0.498 4.459 3.960 0.000 0.000 0.310 35 G C -1.526 173.292 174.900 -0.137 0.000 1.279 35 G CA -0.464 44.151 45.100 -0.808 0.000 0.974 35 G HN 0.418 nan 8.290 nan 0.000 0.484 36 D N 1.126 121.570 120.400 0.073 0.000 2.405 36 D HA 0.426 5.066 4.640 0.000 0.000 0.264 36 D C 1.208 177.709 176.300 0.335 0.000 1.240 36 D CA -0.115 54.043 54.000 0.263 0.000 0.893 36 D CB 1.144 42.094 40.800 0.251 0.000 1.198 36 D HN 0.380 nan 8.370 nan 0.000 0.514 37 A N 1.503 124.587 122.820 0.440 0.000 2.070 37 A HA -0.116 4.204 4.320 0.000 0.000 0.220 37 A C 2.011 179.679 177.584 0.140 0.000 1.159 37 A CA 1.392 53.629 52.037 0.333 0.000 0.656 37 A CB -0.274 18.908 19.000 0.304 0.000 0.800 37 A HN 0.469 nan 8.150 nan 0.000 0.453 38 T N -1.095 113.482 114.554 0.039 0.000 2.803 38 T HA -0.177 4.174 4.350 0.000 0.000 0.269 38 T C 1.030 175.416 174.700 -0.523 0.000 1.052 38 T CA 1.895 63.822 62.100 -0.289 0.000 1.136 38 T CB -0.411 68.171 68.868 -0.476 0.000 0.864 38 T HN 0.726 nan 8.240 nan 0.000 0.467 39 Y N -0.355 120.036 120.300 0.151 0.000 2.481 39 Y HA 0.454 5.004 4.550 0.000 0.000 0.247 39 Y C 1.690 177.724 175.900 0.223 0.000 1.151 39 Y CA -0.459 57.746 58.100 0.174 0.000 1.238 39 Y CB 0.151 38.723 38.460 0.187 0.000 1.179 39 Y HN 0.210 nan 8.280 nan 0.000 0.524 40 G N 1.648 110.601 108.800 0.253 0.000 2.221 40 G HA2 -0.346 3.614 3.960 0.000 0.000 0.265 40 G HA3 -0.346 3.614 3.960 0.000 0.000 0.265 40 G C 0.041 175.062 174.900 0.201 0.000 1.041 40 G CA 0.600 45.837 45.100 0.229 0.000 0.807 40 G HN 0.429 nan 8.290 nan 0.000 0.502 41 K N -0.475 120.008 120.400 0.138 0.000 2.324 41 K HA 0.830 5.150 4.320 0.000 0.000 0.253 41 K C -0.578 175.922 176.600 -0.168 0.000 0.932 41 K CA -1.179 55.033 56.287 -0.125 0.000 0.799 41 K CB 1.350 33.749 32.500 -0.168 0.000 1.154 41 K HN 0.141 nan 8.250 nan 0.000 0.425 42 L N 2.601 123.665 121.223 -0.265 0.000 2.408 42 L HA 0.505 4.845 4.340 0.000 0.000 0.268 42 L C -1.030 175.687 176.870 -0.254 0.000 0.986 42 L CA -0.707 53.971 54.840 -0.270 0.000 0.820 42 L CB 2.681 44.628 42.059 -0.187 0.000 1.303 42 L HN 0.930 nan 8.230 nan 0.000 0.411 43 T N 1.281 115.687 114.554 -0.246 0.000 2.881 43 T HA 0.784 5.134 4.350 0.000 0.000 0.291 43 T C -0.811 173.747 174.700 -0.236 0.000 0.990 43 T CA -0.629 61.343 62.100 -0.212 0.000 0.976 43 T CB 1.144 69.898 68.868 -0.190 0.000 0.970 43 T HN 0.332 nan 8.240 nan 0.000 0.438 44 L N 1.997 123.069 121.223 -0.251 0.000 2.445 44 L HA 0.684 5.024 4.340 0.000 0.000 0.262 44 L C -0.618 175.931 176.870 -0.534 0.000 0.974 44 L CA -0.997 53.582 54.840 -0.434 0.000 0.822 44 L CB 2.857 44.636 42.059 -0.468 0.000 1.339 44 L HN 0.662 nan 8.230 nan 0.000 0.409 45 K N 1.940 121.930 120.400 -0.683 0.000 2.397 45 K HA 0.686 5.006 4.320 0.000 0.000 0.253 45 K C -1.853 174.274 176.600 -0.789 0.000 0.932 45 K CA -0.421 55.537 56.287 -0.548 0.000 0.795 45 K CB 1.471 33.798 32.500 -0.288 0.000 1.159 45 K HN 0.299 nan 8.250 nan 0.000 0.424 46 F N 4.197 124.014 119.950 -0.222 0.000 2.520 46 F HA 0.532 5.059 4.527 0.000 0.000 0.322 46 F C -0.174 175.558 175.800 -0.112 0.000 1.103 46 F CA -0.781 57.077 58.000 -0.236 0.000 0.926 46 F CB 1.532 40.298 39.000 -0.390 0.000 1.154 46 F HN 0.232 nan 8.300 nan 0.000 0.453 47 I N 2.254 122.955 120.570 0.219 0.000 2.498 47 I HA 0.251 4.421 4.170 0.000 0.000 0.290 47 I C -0.862 175.501 176.117 0.409 0.000 1.032 47 I CA -0.752 60.717 61.300 0.281 0.000 1.073 47 I CB 1.879 39.954 38.000 0.126 0.000 1.251 47 I HN 0.593 nan 8.210 nan 0.000 0.426 48 C N 5.410 125.025 119.300 0.526 0.000 2.520 48 C HA 0.167 4.627 4.460 0.000 0.000 0.369 48 C C 1.859 176.988 174.990 0.231 0.000 1.244 48 C CA -0.068 59.165 59.018 0.359 0.000 1.677 48 C CB -0.921 26.977 27.740 0.264 0.000 2.324 48 C HN 0.969 nan 8.230 nan 0.000 0.557 49 T N 0.803 115.469 114.554 0.187 0.000 3.113 49 T HA -0.071 4.279 4.350 0.000 0.000 0.256 49 T C 1.203 175.968 174.700 0.108 0.000 1.131 49 T CA 1.280 63.456 62.100 0.127 0.000 1.074 49 T CB -0.383 68.545 68.868 0.101 0.000 0.944 49 T HN 0.828 nan 8.240 nan 0.000 0.516 50 T N -2.115 112.514 114.554 0.125 0.000 3.086 50 T HA 0.612 4.962 4.350 0.000 0.000 0.250 50 T C 1.263 176.015 174.700 0.088 0.000 1.074 50 T CA 0.071 62.233 62.100 0.104 0.000 0.988 50 T CB 0.146 69.090 68.868 0.126 0.000 0.988 50 T HN 0.847 nan 8.240 nan 0.000 0.530 51 G N 1.444 110.297 108.800 0.089 0.000 2.317 51 G HA2 -0.008 3.952 3.960 0.000 0.000 0.196 51 G HA3 -0.008 3.952 3.960 0.000 0.000 0.196 51 G C -1.465 173.469 174.900 0.057 0.000 1.255 51 G CA -1.000 44.141 45.100 0.067 0.000 1.243 51 G HN 0.302 nan 8.290 nan 0.000 0.535 52 K N 0.551 120.961 120.400 0.017 0.000 2.298 52 K HA 0.417 4.737 4.320 0.000 0.000 0.280 52 K C 0.010 176.538 176.600 -0.119 0.000 1.032 52 K CA -0.551 55.716 56.287 -0.033 0.000 0.958 52 K CB 1.566 34.033 32.500 -0.055 0.000 0.978 52 K HN 0.482 nan 8.250 nan 0.000 0.472 53 L N 6.793 127.878 121.223 -0.230 0.000 2.462 53 L HA 0.085 4.426 4.340 0.000 0.000 0.272 53 L C -1.449 175.150 176.870 -0.453 0.000 1.166 53 L CA -0.821 53.711 54.840 -0.513 0.000 0.880 53 L CB 0.633 42.146 42.059 -0.910 0.000 1.142 53 L HN 0.474 nan 8.230 nan 0.000 0.473 54 P HA 0.009 nan 4.420 nan 0.000 0.249 54 P C -0.317 176.706 177.300 -0.461 0.000 1.229 54 P CA 0.453 63.312 63.100 -0.403 0.000 0.788 54 P CB 0.073 31.521 31.700 -0.420 0.000 1.072 55 V N -4.974 114.616 119.914 -0.541 0.000 3.074 55 V HA 0.710 4.830 4.120 0.000 0.000 0.314 55 V C -3.147 172.797 176.094 -0.249 0.000 1.117 55 V CA -3.410 58.603 62.300 -0.477 0.000 1.014 55 V CB 1.358 32.879 31.823 -0.505 0.000 1.057 55 V HN -0.342 nan 8.190 nan 0.000 0.438 56 P HA 0.195 nan 4.420 nan 0.000 0.271 56 P C -0.120 177.171 177.300 -0.015 0.000 1.216 56 P CA 0.205 63.317 63.100 0.019 0.000 0.771 56 P CB 0.377 32.096 31.700 0.032 0.000 0.864 57 W N 4.636 125.997 121.300 0.103 0.000 2.305 57 W HA -0.178 4.482 4.660 0.000 0.000 0.308 57 W C -0.642 175.954 176.519 0.128 0.000 1.226 57 W CA 1.568 59.002 57.345 0.148 0.000 1.253 57 W CB -2.483 27.140 29.460 0.272 0.000 1.146 57 W HN 0.548 nan 8.180 nan 0.000 0.507 58 P HA -0.192 nan 4.420 nan 0.000 0.219 58 P C 1.584 179.072 177.300 0.315 0.000 1.146 58 P CA 2.768 66.072 63.100 0.340 0.000 0.808 58 P CB -0.572 31.298 31.700 0.283 0.000 0.779 59 T N -3.731 110.886 114.554 0.105 0.000 3.051 59 T HA -0.024 4.326 4.350 0.000 0.000 0.269 59 T C 1.446 176.369 174.700 0.370 0.000 1.127 59 T CA 0.835 63.081 62.100 0.243 0.000 1.107 59 T CB -0.927 68.024 68.868 0.137 0.000 0.898 59 T HN 0.087 nan 8.240 nan 0.000 0.517 60 L N 0.217 121.512 121.223 0.119 0.000 2.640 60 L HA 0.268 4.608 4.340 0.000 0.000 0.230 60 L C 2.398 179.067 176.870 -0.336 0.000 1.123 60 L CA -0.158 54.533 54.840 -0.249 0.000 0.900 60 L CB -0.021 41.648 42.059 -0.648 0.000 1.146 60 L HN 0.104 nan 8.230 nan 0.000 0.484 61 V N 0.698 120.628 119.914 0.027 0.000 2.252 61 V HA -0.347 3.773 4.120 0.000 0.000 0.249 61 V C 2.796 178.921 176.094 0.051 0.000 1.056 61 V CA 2.842 65.154 62.300 0.021 0.000 1.022 61 V CB -0.933 30.789 31.823 -0.168 0.000 0.641 61 V HN 0.687 nan 8.190 nan 0.000 0.445 62 T N -3.294 111.364 114.554 0.173 0.000 2.833 62 T HA -0.205 4.145 4.350 0.000 0.000 0.269 62 T C 1.749 176.569 174.700 0.200 0.000 1.054 62 T CA 1.974 64.216 62.100 0.237 0.000 1.135 62 T CB -0.664 68.467 68.868 0.438 0.000 0.869 62 T HN 0.467 nan 8.240 nan 0.000 0.466 63 T N 1.471 116.076 114.554 0.085 0.000 2.737 63 T HA 0.171 4.521 4.350 0.000 0.000 0.265 63 T C 0.566 175.310 174.700 0.073 0.000 1.038 63 T CA 0.506 62.618 62.100 0.020 0.000 1.144 63 T CB -0.440 68.336 68.868 -0.154 0.000 0.866 63 T HN 0.277 nan 8.240 nan 0.000 0.434 69 Q N 0.396 120.149 119.800 -0.078 0.000 2.500 69 Q HA -0.067 4.274 4.340 0.000 0.000 0.213 69 Q C 2.131 177.778 176.000 -0.588 0.000 0.974 69 Q CA 1.654 57.163 55.803 -0.490 0.000 0.918 69 Q CB -0.036 28.069 28.738 -1.055 0.000 0.980 69 Q HN 1.128 nan 8.270 nan 0.000 0.505 70 C N -1.294 117.832 119.300 -0.290 0.000 2.409 70 C HA -0.058 4.402 4.460 0.000 0.000 0.288 70 C C 1.605 176.182 174.990 -0.688 0.000 1.395 70 C CA -0.182 58.590 59.018 -0.410 0.000 1.792 70 C CB -1.398 26.097 27.740 -0.409 0.000 1.847 70 C HN 0.263 nan 8.230 nan 0.000 0.534 71 F N 2.182 122.055 119.950 -0.128 0.000 2.773 71 F HA 0.215 4.742 4.527 0.000 0.000 0.304 71 F C 1.533 177.325 175.800 -0.014 0.000 1.129 71 F CA -0.050 57.931 58.000 -0.032 0.000 1.378 71 F CB -0.572 38.458 39.000 0.051 0.000 1.095 71 F HN 0.056 nan 8.300 nan 0.000 0.565 72 S N 0.749 116.492 115.700 0.072 0.000 2.572 72 S HA 0.110 4.580 4.470 0.000 0.000 0.279 72 S C 0.514 175.202 174.600 0.146 0.000 1.341 72 S CA -0.599 57.659 58.200 0.096 0.000 1.043 72 S CB 0.590 63.848 63.200 0.096 0.000 0.887 72 S HN 0.269 nan 8.310 nan 0.000 0.516 73 R N 1.934 122.486 120.500 0.086 0.000 2.248 73 R HA 0.163 4.503 4.340 0.000 0.000 0.328 73 R C -1.555 174.733 176.300 -0.021 0.000 1.067 73 R CA -0.104 56.035 56.100 0.064 0.000 0.924 73 R CB 0.091 30.415 30.300 0.041 0.000 1.013 73 R HN 0.560 nan 8.270 nan 0.000 0.454 74 Y N 6.500 126.769 120.300 -0.050 0.000 2.353 74 Y HA 0.307 4.857 4.550 0.000 0.000 0.340 74 Y C -1.778 174.053 175.900 -0.114 0.000 0.972 74 Y CA -2.436 55.608 58.100 -0.093 0.000 1.157 74 Y CB 1.339 39.748 38.460 -0.086 0.000 1.157 74 Y HN 0.605 nan 8.280 nan 0.000 0.495 75 P HA -0.006 nan 4.420 nan 0.000 0.270 75 P C 0.334 177.592 177.300 -0.070 0.000 1.223 75 P CA 0.022 63.078 63.100 -0.075 0.000 0.785 75 P CB 0.966 32.594 31.700 -0.119 0.000 0.923 76 D N 0.308 120.718 120.400 0.017 0.000 2.172 76 D HA -0.215 4.425 4.640 0.000 0.000 0.196 76 D C 1.555 177.876 176.300 0.036 0.000 0.999 76 D CA 1.573 55.593 54.000 0.034 0.000 0.856 76 D CB -0.555 40.280 40.800 0.059 0.000 0.934 76 D HN 0.632 nan 8.370 nan 0.000 0.453 77 H N -0.890 118.182 119.070 0.004 0.000 2.555 77 H HA 0.121 4.677 4.556 0.000 0.000 0.269 77 H C 1.267 176.605 175.328 0.016 0.000 0.988 77 H CA 0.387 56.434 56.048 -0.002 0.000 1.178 77 H CB -0.265 29.485 29.762 -0.019 0.000 1.373 77 H HN 0.197 nan 8.280 nan 0.000 0.588 78 M N 0.365 119.786 119.600 -0.298 0.000 2.405 78 M HA 0.157 4.637 4.480 0.000 0.000 0.292 78 M C 1.359 177.708 176.300 0.082 0.000 1.111 78 M CA -0.088 55.157 55.300 -0.091 0.000 0.979 78 M CB 0.672 33.113 32.600 -0.266 0.000 1.426 78 M HN 0.018 nan 8.290 nan 0.000 0.509 79 K N 0.758 121.154 120.400 -0.006 0.000 2.283 79 K HA -0.048 4.272 4.320 0.000 0.000 0.202 79 K C 1.553 178.052 176.600 -0.168 0.000 1.048 79 K CA 0.940 57.187 56.287 -0.067 0.000 0.948 79 K CB 0.066 32.535 32.500 -0.051 0.000 0.742 79 K HN 0.349 nan 8.250 nan 0.000 0.458 80 R N -0.198 120.181 120.500 -0.202 0.000 2.328 80 R HA -0.073 4.267 4.340 0.000 0.000 0.207 80 R C 0.627 176.609 176.300 -0.530 0.000 1.056 80 R CA 0.824 56.709 56.100 -0.357 0.000 1.016 80 R CB -0.086 29.970 30.300 -0.407 0.000 0.872 80 R HN 0.336 nan 8.270 nan 0.000 0.471 81 H N -1.329 117.626 119.070 -0.191 0.000 2.592 81 H HA 0.105 4.661 4.556 0.000 0.000 0.279 81 H C -0.479 174.653 175.328 -0.327 0.000 1.089 81 H CA -0.313 55.617 56.048 -0.197 0.000 1.150 81 H CB 0.396 29.999 29.762 -0.264 0.000 1.575 81 H HN -0.049 nan 8.280 nan 0.000 0.547 82 D N 0.545 120.626 120.400 -0.531 0.000 2.494 82 D HA -0.054 4.586 4.640 0.000 0.000 0.217 82 D C 0.887 176.975 176.300 -0.352 0.000 1.153 82 D CA -0.447 53.052 54.000 -0.834 0.000 0.954 82 D CB -0.341 39.789 40.800 -1.118 0.000 1.034 82 D HN 0.218 nan 8.370 nan 0.000 0.518 83 F N 3.344 123.048 119.950 -0.410 0.000 2.126 83 F HA -0.180 4.347 4.527 0.000 0.000 0.299 83 F C 1.171 176.774 175.800 -0.328 0.000 1.096 83 F CA 1.478 59.237 58.000 -0.402 0.000 1.255 83 F CB -0.197 38.457 39.000 -0.576 0.000 0.997 83 F HN 0.224 nan 8.300 nan 0.000 0.479 84 F N 1.099 120.989 119.950 -0.101 0.000 2.069 84 F HA -0.155 4.372 4.527 0.000 0.000 0.298 84 F C 2.393 178.103 175.800 -0.149 0.000 1.113 84 F CA 1.865 59.796 58.000 -0.115 0.000 1.214 84 F CB -1.032 37.966 39.000 -0.003 0.000 0.978 84 F HN -0.137 nan 8.300 nan 0.000 0.474 85 K N 0.121 120.474 120.400 -0.079 0.000 2.155 85 K HA -0.090 4.230 4.320 0.000 0.000 0.203 85 K C 2.243 178.804 176.600 -0.065 0.000 1.052 85 K CA 1.370 57.569 56.287 -0.148 0.000 0.948 85 K CB -0.394 31.930 32.500 -0.293 0.000 0.728 85 K HN 0.317 nan 8.250 nan 0.000 0.448 86 S N 0.970 116.557 115.700 -0.189 0.000 2.423 86 S HA -0.068 4.402 4.470 0.000 0.000 0.231 86 S C 2.124 176.614 174.600 -0.183 0.000 1.014 86 S CA 0.873 58.965 58.200 -0.180 0.000 0.965 86 S CB -0.122 62.944 63.200 -0.223 0.000 0.785 86 S HN 0.260 nan 8.310 nan 0.000 0.495 87 A N 1.133 123.787 122.820 -0.277 0.000 2.206 87 A HA 0.350 4.670 4.320 0.000 0.000 0.211 87 A C 1.047 178.640 177.584 0.015 0.000 1.158 87 A CA 0.325 52.252 52.037 -0.183 0.000 0.761 87 A CB -0.396 18.432 19.000 -0.287 0.000 0.801 87 A HN 0.498 nan 8.150 nan 0.000 0.473 88 M N -0.151 119.503 119.600 0.090 0.000 2.288 88 M HA 0.230 4.710 4.480 0.000 0.000 0.334 88 M C -1.666 174.686 176.300 0.088 0.000 1.150 88 M CA -2.434 52.983 55.300 0.196 0.000 1.118 88 M CB 0.246 33.114 32.600 0.446 0.000 1.501 88 M HN -0.041 nan 8.290 nan 0.000 0.462 89 P HA 0.009 nan 4.420 nan 0.000 0.240 89 P C 0.374 177.776 177.300 0.171 0.000 1.190 89 P CA 0.917 64.105 63.100 0.146 0.000 0.781 89 P CB 0.234 31.895 31.700 -0.064 0.000 0.931 90 E N 0.329 120.583 120.200 0.089 0.000 2.204 90 E HA 0.140 4.490 4.350 0.000 0.000 0.195 90 E C 1.345 177.985 176.600 0.065 0.000 0.990 90 E CA 1.009 57.450 56.400 0.070 0.000 0.821 90 E CB -0.617 29.111 29.700 0.047 0.000 0.750 90 E HN 0.321 nan 8.360 nan 0.000 0.477 91 G N -0.204 108.637 108.800 0.069 0.000 2.660 91 G HA2 -0.129 3.831 3.960 0.000 0.000 0.247 91 G HA3 -0.129 3.831 3.960 0.000 0.000 0.247 91 G C -1.094 173.860 174.900 0.091 0.000 1.328 91 G CA -0.504 44.596 45.100 -0.001 0.000 0.884 91 G HN 0.279 nan 8.290 nan 0.000 0.531 92 Y N -3.138 117.238 120.300 0.125 0.000 2.562 92 Y HA 0.745 5.295 4.550 0.000 0.000 0.345 92 Y C -0.132 175.872 175.900 0.174 0.000 1.045 92 Y CA -1.619 56.588 58.100 0.179 0.000 1.028 92 Y CB 1.125 39.767 38.460 0.303 0.000 1.297 92 Y HN 0.723 nan 8.280 nan 0.000 0.463 93 V N 2.987 123.132 119.914 0.385 0.000 2.465 93 V HA 0.327 4.447 4.120 0.000 0.000 0.279 93 V C -0.394 175.924 176.094 0.374 0.000 1.045 93 V CA -0.397 62.076 62.300 0.288 0.000 0.938 93 V CB 1.176 33.113 31.823 0.190 0.000 0.986 93 V HN 0.849 nan 8.190 nan 0.000 0.467 94 Q N 3.972 123.978 119.800 0.343 0.000 2.341 94 Q HA 0.490 4.830 4.340 0.000 0.000 0.268 94 Q C -0.936 175.186 176.000 0.204 0.000 1.013 94 Q CA -0.488 55.506 55.803 0.318 0.000 0.798 94 Q CB 1.522 30.510 28.738 0.416 0.000 1.253 94 Q HN 0.811 nan 8.270 nan 0.000 0.457 95 E N 3.391 123.686 120.200 0.159 0.000 2.199 95 E HA 0.562 4.912 4.350 0.000 0.000 0.269 95 E C -1.017 175.645 176.600 0.104 0.000 0.899 95 E CA -0.835 55.633 56.400 0.113 0.000 0.772 95 E CB 2.080 31.834 29.700 0.090 0.000 1.155 95 E HN 0.420 nan 8.360 nan 0.000 0.408 96 R N 1.091 121.636 120.500 0.075 0.000 2.771 96 R HA 0.495 4.835 4.340 0.000 0.000 0.274 96 R C -1.062 175.225 176.300 -0.022 0.000 0.987 96 R CA -0.812 55.314 56.100 0.043 0.000 0.908 96 R CB 2.476 32.800 30.300 0.040 0.000 1.213 96 R HN 0.418 nan 8.270 nan 0.000 0.468 97 T N 2.673 117.185 114.554 -0.070 0.000 2.797 97 T HA 0.527 4.877 4.350 0.000 0.000 0.279 97 T C -0.005 174.466 174.700 -0.381 0.000 0.991 97 T CA -0.479 61.457 62.100 -0.275 0.000 0.979 97 T CB 1.036 69.658 68.868 -0.410 0.000 0.943 97 T HN 0.314 nan 8.240 nan 0.000 0.444 98 I N 3.406 123.670 120.570 -0.510 0.000 2.382 98 I HA 0.384 4.554 4.170 0.000 0.000 0.286 98 I C -0.967 174.747 176.117 -0.671 0.000 1.002 98 I CA -0.712 60.193 61.300 -0.660 0.000 1.135 98 I CB 0.998 38.538 38.000 -0.766 0.000 1.288 98 I HN 0.530 nan 8.210 nan 0.000 0.448 99 F N 6.148 125.882 119.950 -0.360 0.000 2.371 99 F HA 0.400 4.927 4.527 0.000 0.000 0.363 99 F C -0.067 175.517 175.800 -0.359 0.000 1.122 99 F CA -0.432 57.419 58.000 -0.249 0.000 1.129 99 F CB 0.481 39.414 39.000 -0.111 0.000 1.173 99 F HN 0.218 nan 8.300 nan 0.000 0.489 100 F N 3.076 123.021 119.950 -0.009 0.000 2.444 100 F HA 0.215 4.742 4.527 0.000 0.000 0.360 100 F C 0.758 176.565 175.800 0.012 0.000 1.106 100 F CA -0.788 57.214 58.000 0.004 0.000 1.170 100 F CB 0.639 39.638 39.000 -0.001 0.000 1.113 100 F HN 0.346 nan 8.300 nan 0.000 0.521 101 K N 3.943 124.431 120.400 0.146 0.000 2.484 101 K HA -0.075 4.245 4.320 0.000 0.000 0.280 101 K C 0.201 176.850 176.600 0.082 0.000 1.013 101 K CA 0.316 56.652 56.287 0.083 0.000 1.029 101 K CB 0.190 32.724 32.500 0.056 0.000 0.902 101 K HN 0.739 nan 8.250 nan 0.000 0.481 102 D N 1.564 121.987 120.400 0.038 0.000 3.012 102 D HA -0.216 4.425 4.640 0.000 0.000 0.222 102 D C -0.373 175.935 176.300 0.014 0.000 1.167 102 D CA 1.374 55.386 54.000 0.021 0.000 0.854 102 D CB -0.540 40.275 40.800 0.025 0.000 1.107 102 D HN 0.709 nan 8.370 nan 0.000 0.421 103 D N -1.972 118.431 120.400 0.006 0.000 3.236 103 D HA 0.539 5.179 4.640 0.000 0.000 0.325 103 D C 0.617 176.763 176.300 -0.256 0.000 1.352 103 D CA 0.251 54.208 54.000 -0.071 0.000 0.979 103 D CB 0.689 41.503 40.800 0.024 0.000 1.410 103 D HN 0.004 nan 8.370 nan 0.000 0.588 104 G N -0.776 107.545 108.800 -0.798 0.000 2.508 104 G HA2 0.501 4.462 3.960 0.000 0.000 0.278 104 G HA3 0.501 4.462 3.960 0.000 0.000 0.278 104 G C -0.499 173.901 174.900 -0.834 0.000 1.389 104 G CA -0.270 44.075 45.100 -1.258 0.000 1.050 104 G HN 0.648 nan 8.290 nan 0.000 0.522 105 N N -2.891 115.459 118.700 -0.583 0.000 2.284 105 N HA 0.483 5.223 4.740 0.000 0.000 0.289 105 N C -1.840 173.803 175.510 0.221 0.000 1.179 105 N CA -0.836 52.128 53.050 -0.144 0.000 0.774 105 N CB 1.603 39.901 38.487 -0.315 0.000 1.548 105 N HN 0.324 nan 8.380 nan 0.000 0.473 106 Y N 0.051 120.457 120.300 0.178 0.000 2.361 106 Y HA 0.500 5.051 4.550 0.000 0.000 0.332 106 Y C 0.013 175.873 175.900 -0.067 0.000 1.101 106 Y CA -1.008 57.169 58.100 0.129 0.000 1.137 106 Y CB 1.541 40.101 38.460 0.166 0.000 1.207 106 Y HN 0.415 nan 8.280 nan 0.000 0.463 107 K N 1.832 122.306 120.400 0.123 0.000 2.323 107 K HA 0.593 4.913 4.320 0.000 0.000 0.259 107 K C -0.671 175.947 176.600 0.029 0.000 0.947 107 K CA -0.706 55.593 56.287 0.020 0.000 0.819 107 K CB 1.782 34.278 32.500 -0.007 0.000 1.109 107 K HN 0.758 nan 8.250 nan 0.000 0.429 108 T N -0.170 114.400 114.554 0.025 0.000 2.893 108 T HA 0.540 4.890 4.350 0.000 0.000 0.291 108 T C -0.694 174.034 174.700 0.046 0.000 1.028 108 T CA -1.043 61.074 62.100 0.028 0.000 0.995 108 T CB 1.986 70.877 68.868 0.038 0.000 1.051 108 T HN 0.567 nan 8.240 nan 0.000 0.470 109 R N 0.971 121.499 120.500 0.047 0.000 2.538 109 R HA 0.719 5.059 4.340 0.000 0.000 0.292 109 R C -1.725 174.621 176.300 0.076 0.000 1.008 109 R CA -0.664 55.477 56.100 0.067 0.000 0.896 109 R CB 1.658 31.990 30.300 0.053 0.000 1.187 109 R HN 1.032 nan 8.270 nan 0.000 0.440 110 A N 3.630 126.515 122.820 0.108 0.000 2.475 110 A HA 0.500 4.820 4.320 0.000 0.000 0.301 110 A C -1.321 176.330 177.584 0.113 0.000 1.059 110 A CA -0.773 51.331 52.037 0.111 0.000 0.710 110 A CB 1.799 20.884 19.000 0.141 0.000 1.288 110 A HN 0.779 nan 8.150 nan 0.000 0.408 111 E N 0.702 120.944 120.200 0.070 0.000 2.171 111 E HA 0.522 4.872 4.350 0.000 0.000 0.271 111 E C -1.334 175.245 176.600 -0.035 0.000 0.916 111 E CA -0.711 55.708 56.400 0.031 0.000 0.774 111 E CB 2.297 32.015 29.700 0.029 0.000 1.128 111 E HN 0.325 nan 8.360 nan 0.000 0.403 112 V N 4.620 124.427 119.914 -0.178 0.000 2.350 112 V HA 0.392 4.513 4.120 0.000 0.000 0.285 112 V C -0.271 175.618 176.094 -0.341 0.000 1.014 112 V CA -0.532 61.583 62.300 -0.308 0.000 0.831 112 V CB 0.814 32.290 31.823 -0.578 0.000 1.000 112 V HN 0.672 nan 8.190 nan 0.000 0.433 113 K N 3.385 123.666 120.400 -0.199 0.000 2.579 113 K HA 0.571 4.891 4.320 0.000 0.000 0.284 113 K C -1.522 175.008 176.600 -0.117 0.000 0.990 113 K CA -0.915 55.308 56.287 -0.107 0.000 0.880 113 K CB 1.532 34.017 32.500 -0.024 0.000 1.488 113 K HN 0.192 nan 8.250 nan 0.000 0.425 114 F N 1.654 121.588 119.950 -0.026 0.000 2.456 114 F HA 0.187 4.714 4.527 0.000 0.000 0.358 114 F C 0.170 175.960 175.800 -0.017 0.000 1.095 114 F CA 0.374 58.359 58.000 -0.026 0.000 1.216 114 F CB 1.057 40.027 39.000 -0.051 0.000 1.125 114 F HN 0.403 nan 8.300 nan 0.000 0.549 115 E N 2.589 122.872 120.200 0.138 0.000 2.207 115 E HA 0.442 4.792 4.350 0.000 0.000 0.250 115 E C 0.601 177.263 176.600 0.102 0.000 0.890 115 E CA -0.258 56.197 56.400 0.092 0.000 0.749 115 E CB 1.286 31.012 29.700 0.043 0.000 1.193 115 E HN 0.849 nan 8.360 nan 0.000 0.423 116 G N 4.368 113.224 108.800 0.094 0.000 2.591 116 G HA2 -0.415 3.545 3.960 0.000 0.000 0.298 116 G HA3 -0.415 3.545 3.960 0.000 0.000 0.298 116 G C 0.492 175.468 174.900 0.127 0.000 1.195 116 G CA 0.622 45.767 45.100 0.074 0.000 0.989 116 G HN 0.708 nan 8.290 nan 0.000 0.551 117 D N -0.106 120.362 120.400 0.114 0.000 2.339 117 D HA 0.333 4.973 4.640 0.000 0.000 0.217 117 D C 0.988 177.445 176.300 0.261 0.000 1.050 117 D CA 1.057 55.149 54.000 0.154 0.000 0.856 117 D CB 0.130 40.968 40.800 0.064 0.000 0.922 117 D HN 0.485 nan 8.370 nan 0.000 0.518 118 T N 1.290 115.963 114.554 0.197 0.000 2.795 118 T HA 0.259 4.609 4.350 0.000 0.000 0.282 118 T C -0.380 174.258 174.700 -0.103 0.000 0.980 118 T CA -0.833 61.310 62.100 0.072 0.000 1.012 118 T CB 1.581 70.466 68.868 0.028 0.000 0.936 118 T HN 0.062 nan 8.240 nan 0.000 0.457 119 L N 5.444 126.488 121.223 -0.299 0.000 2.315 119 L HA 0.467 4.807 4.340 0.000 0.000 0.283 119 L C -0.904 175.867 176.870 -0.164 0.000 1.089 119 L CA -0.076 54.459 54.840 -0.507 0.000 0.833 119 L CB 0.319 42.139 42.059 -0.399 0.000 1.170 119 L HN 0.394 nan 8.230 nan 0.000 0.442 120 V N 5.926 125.752 119.914 -0.147 0.000 2.495 120 V HA 0.370 4.490 4.120 0.000 0.000 0.298 120 V C 0.168 176.247 176.094 -0.026 0.000 1.031 120 V CA -0.820 61.451 62.300 -0.048 0.000 0.871 120 V CB 1.866 33.673 31.823 -0.028 0.000 0.988 120 V HN 0.793 nan 8.190 nan 0.000 0.432 121 N N 4.419 123.140 118.700 0.036 0.000 2.564 121 N HA 0.416 5.156 4.740 0.000 0.000 0.248 121 N C -0.656 174.911 175.510 0.095 0.000 0.986 121 N CA -0.696 52.399 53.050 0.074 0.000 0.921 121 N CB 0.771 39.346 38.487 0.147 0.000 1.136 121 N HN 0.608 nan 8.380 nan 0.000 0.509 122 R N 3.746 124.288 120.500 0.070 0.000 2.295 122 R HA 0.480 4.820 4.340 0.000 0.000 0.324 122 R C -0.698 175.649 176.300 0.078 0.000 0.968 122 R CA -0.459 55.684 56.100 0.072 0.000 0.837 122 R CB 1.389 31.716 30.300 0.046 0.000 1.133 122 R HN 0.466 nan 8.270 nan 0.000 0.450 123 I N 1.564 122.186 120.570 0.087 0.000 2.569 123 I HA 0.288 4.458 4.170 0.000 0.000 0.296 123 I C -0.149 175.984 176.117 0.027 0.000 1.028 123 I CA -0.721 60.623 61.300 0.074 0.000 1.082 123 I CB 2.311 40.374 38.000 0.106 0.000 1.264 123 I HN 0.402 nan 8.210 nan 0.000 0.429 124 E N 5.740 125.944 120.200 0.005 0.000 2.183 124 E HA 0.675 5.025 4.350 0.000 0.000 0.271 124 E C -1.254 175.312 176.600 -0.057 0.000 0.919 124 E CA -0.825 55.552 56.400 -0.038 0.000 0.781 124 E CB 3.067 32.752 29.700 -0.025 0.000 1.140 124 E HN 0.393 nan 8.360 nan 0.000 0.402 125 L N 2.622 123.772 121.223 -0.121 0.000 2.410 125 L HA 0.553 4.893 4.340 0.000 0.000 0.270 125 L C -1.522 175.270 176.870 -0.131 0.000 0.983 125 L CA -0.814 53.944 54.840 -0.137 0.000 0.822 125 L CB 1.354 43.278 42.059 -0.225 0.000 1.285 125 L HN 0.299 nan 8.230 nan 0.000 0.409 126 K N 3.326 123.699 120.400 -0.045 0.000 2.426 126 K HA 0.770 5.090 4.320 0.000 0.000 0.254 126 K C -0.785 175.893 176.600 0.131 0.000 0.936 126 K CA -0.303 55.992 56.287 0.013 0.000 0.801 126 K CB 2.053 34.565 32.500 0.020 0.000 1.139 126 K HN 0.654 nan 8.250 nan 0.000 0.424 127 G N 4.438 113.369 108.800 0.220 0.000 2.461 127 G HA2 0.707 4.667 3.960 0.000 0.000 0.323 127 G HA3 0.707 4.667 3.960 0.000 0.000 0.323 127 G C -0.811 174.347 174.900 0.429 0.000 1.229 127 G CA -0.828 44.582 45.100 0.517 0.000 0.941 127 G HN 0.746 nan 8.290 nan 0.000 0.477 128 I N -1.516 119.278 120.570 0.374 0.000 2.969 128 I HA 0.651 4.821 4.170 0.000 0.000 0.307 128 I C -0.669 175.462 176.117 0.023 0.000 1.149 128 I CA -1.015 60.405 61.300 0.201 0.000 1.008 128 I CB 2.715 40.771 38.000 0.094 0.000 1.232 128 I HN 0.457 nan 8.210 nan 0.000 0.435 129 D N 1.312 121.733 120.400 0.034 0.000 2.981 129 D HA -0.198 4.442 4.640 0.000 0.000 0.223 129 D C -0.619 175.579 176.300 -0.170 0.000 1.151 129 D CA 1.124 55.084 54.000 -0.066 0.000 0.827 129 D CB -1.427 39.312 40.800 -0.101 0.000 1.101 129 D HN 0.451 nan 8.370 nan 0.000 0.426 130 F N 0.951 120.909 119.950 0.014 0.000 2.429 130 F HA 0.204 4.731 4.527 0.000 0.000 0.348 130 F C 1.683 177.468 175.800 -0.025 0.000 1.109 130 F CA -0.048 57.936 58.000 -0.027 0.000 1.232 130 F CB 0.663 39.625 39.000 -0.063 0.000 1.157 130 F HN -0.398 nan 8.300 nan 0.000 0.564 131 K N 2.599 123.076 120.400 0.129 0.000 2.298 131 K HA 0.040 4.360 4.320 0.000 0.000 0.280 131 K C 0.810 177.443 176.600 0.055 0.000 1.032 131 K CA -0.397 55.929 56.287 0.065 0.000 0.958 131 K CB 0.788 33.308 32.500 0.034 0.000 0.978 131 K HN 0.548 nan 8.250 nan 0.000 0.472 132 E N 1.375 121.597 120.200 0.037 0.000 2.204 132 E HA -0.171 4.179 4.350 0.000 0.000 0.194 132 E C 0.263 176.851 176.600 -0.021 0.000 0.989 132 E CA 1.332 57.741 56.400 0.014 0.000 0.824 132 E CB 0.087 29.805 29.700 0.030 0.000 0.756 132 E HN 0.539 nan 8.360 nan 0.000 0.477 133 D N -0.285 120.107 120.400 -0.014 0.000 2.696 133 D HA 0.165 4.805 4.640 0.000 0.000 0.269 133 D C 0.326 176.612 176.300 -0.023 0.000 1.319 133 D CA -0.101 53.884 54.000 -0.026 0.000 0.826 133 D CB 0.087 40.881 40.800 -0.010 0.000 1.086 133 D HN 0.019 nan 8.370 nan 0.000 0.481 134 G N -0.341 108.446 108.800 -0.022 0.000 2.611 134 G HA2 -0.030 3.930 3.960 0.000 0.000 0.273 134 G HA3 -0.030 3.930 3.960 0.000 0.000 0.273 134 G C 0.917 175.787 174.900 -0.050 0.000 1.305 134 G CA -0.533 44.559 45.100 -0.013 0.000 1.010 134 G HN 0.281 nan 8.290 nan 0.000 0.509 135 N N -1.091 117.588 118.700 -0.036 0.000 2.289 135 N HA -0.110 4.630 4.740 0.000 0.000 0.184 135 N C 1.929 177.348 175.510 -0.152 0.000 1.016 135 N CA 0.589 53.605 53.050 -0.056 0.000 0.872 135 N CB -0.036 38.449 38.487 -0.004 0.000 0.973 135 N HN 0.381 nan 8.380 nan 0.000 0.433 136 I N 0.305 120.740 120.570 -0.226 0.000 2.260 136 I HA -0.103 4.067 4.170 0.000 0.000 0.237 136 I C 1.812 177.610 176.117 -0.531 0.000 1.075 136 I CA 0.850 61.898 61.300 -0.420 0.000 1.376 136 I CB -0.237 37.405 38.000 -0.597 0.000 1.107 136 I HN 0.047 nan 8.210 nan 0.000 0.420 137 L N 0.196 121.159 121.223 -0.433 0.000 2.376 137 L HA 0.007 4.347 4.340 0.000 0.000 0.219 137 L C 2.091 178.692 176.870 -0.450 0.000 1.133 137 L CA 0.912 55.457 54.840 -0.492 0.000 0.816 137 L CB -0.725 41.152 42.059 -0.304 0.000 0.933 137 L HN 0.389 nan 8.230 nan 0.000 0.449 138 G N -2.798 105.822 108.800 -0.299 0.000 2.985 138 G HA2 -0.061 3.900 3.960 0.000 0.000 0.209 138 G HA3 -0.061 3.900 3.960 0.000 0.000 0.209 138 G C 0.236 175.074 174.900 -0.103 0.000 1.165 138 G CA -0.279 44.723 45.100 -0.162 0.000 0.776 138 G HN 0.493 nan 8.290 nan 0.000 0.541 139 H N -0.288 118.718 119.070 -0.106 0.000 2.672 139 H HA -0.111 4.445 4.556 0.000 0.000 0.325 139 H C 0.881 176.184 175.328 -0.043 0.000 1.158 139 H CA 1.254 57.250 56.048 -0.087 0.000 1.134 139 H CB -1.229 28.482 29.762 -0.085 0.000 1.553 139 H HN 0.490 nan 8.280 nan 0.000 0.419 140 K N 0.356 120.769 120.400 0.022 0.000 2.358 140 K HA 0.253 4.573 4.320 0.000 0.000 0.200 140 K C 0.969 177.598 176.600 0.049 0.000 1.030 140 K CA -0.116 56.191 56.287 0.034 0.000 1.097 140 K CB 1.135 33.642 32.500 0.012 0.000 0.862 140 K HN 0.157 nan 8.250 nan 0.000 0.534 141 L N 2.319 123.573 121.223 0.051 0.000 2.371 141 L HA 0.164 4.504 4.340 0.000 0.000 0.272 141 L C 0.471 177.413 176.870 0.120 0.000 1.124 141 L CA -0.112 54.771 54.840 0.072 0.000 0.816 141 L CB 0.641 42.717 42.059 0.027 0.000 1.129 141 L HN 0.128 nan 8.230 nan 0.000 0.448 142 E N 1.233 121.510 120.200 0.129 0.000 2.390 142 E HA -0.017 4.333 4.350 0.000 0.000 0.261 142 E C -0.977 175.759 176.600 0.226 0.000 1.076 142 E CA -0.244 56.251 56.400 0.159 0.000 0.905 142 E CB 0.701 30.477 29.700 0.127 0.000 0.984 142 E HN 0.317 nan 8.360 nan 0.000 0.427 143 Y N 4.325 124.688 120.300 0.105 0.000 2.636 143 Y HA 0.085 4.635 4.550 0.000 0.000 0.334 143 Y C -0.727 175.254 175.900 0.134 0.000 1.286 143 Y CA -0.252 57.922 58.100 0.123 0.000 1.688 143 Y CB -0.862 37.647 38.460 0.081 0.000 1.662 143 Y HN 0.501 nan 8.280 nan 0.000 0.465 144 N N 0.937 119.657 118.700 0.033 0.000 3.179 144 N HA 0.366 5.106 4.740 0.000 0.000 0.250 144 N C -2.378 173.251 175.510 0.198 0.000 1.507 144 N CA -1.032 52.056 53.050 0.064 0.000 0.883 144 N CB 1.245 39.786 38.487 0.091 0.000 1.435 144 N HN 0.101 nan 8.380 nan 0.000 0.532 145 Y N -0.643 119.681 120.300 0.041 0.000 2.424 145 Y HA 0.435 4.985 4.550 0.000 0.000 0.323 145 Y C -1.333 174.606 175.900 0.066 0.000 1.174 145 Y CA -0.724 57.434 58.100 0.098 0.000 1.060 145 Y CB 1.674 40.188 38.460 0.090 0.000 1.314 145 Y HN 0.586 nan 8.280 nan 0.000 0.439 146 N N 1.584 120.243 118.700 -0.067 0.000 2.463 146 N HA 0.203 4.943 4.740 0.000 0.000 0.270 146 N C -0.640 174.743 175.510 -0.210 0.000 1.205 146 N CA -0.305 52.645 53.050 -0.166 0.000 0.974 146 N CB 1.795 40.086 38.487 -0.327 0.000 1.197 146 N HN 0.518 nan 8.380 nan 0.000 0.504 147 S N -0.103 115.444 115.700 -0.256 0.000 2.548 147 S HA 0.195 4.665 4.470 0.000 0.000 0.277 147 S C -0.917 173.396 174.600 -0.478 0.000 1.315 147 S CA -0.147 57.933 58.200 -0.201 0.000 1.050 147 S CB -0.094 63.047 63.200 -0.100 0.000 0.918 147 S HN 0.468 nan 8.310 nan 0.000 0.497 148 H N 2.192 121.257 119.070 -0.007 0.000 2.895 148 H HA 0.394 4.950 4.556 0.000 0.000 0.373 148 H C -0.706 174.558 175.328 -0.106 0.000 1.174 148 H CA -0.771 55.245 56.048 -0.054 0.000 1.144 148 H CB 1.219 30.939 29.762 -0.070 0.000 1.793 148 H HN 0.664 nan 8.280 nan 0.000 0.551 149 N N 0.785 119.481 118.700 -0.006 0.000 2.426 149 N HA 0.344 5.084 4.740 0.000 0.000 0.275 149 N C -1.141 174.204 175.510 -0.275 0.000 1.019 149 N CA -0.537 52.395 53.050 -0.198 0.000 0.941 149 N CB 1.738 39.933 38.487 -0.487 0.000 1.123 149 N HN 0.099 nan 8.380 nan 0.000 0.486 150 V N 3.764 123.475 119.914 -0.339 0.000 2.348 150 V HA 0.173 4.293 4.120 0.000 0.000 0.270 150 V C -0.703 175.270 176.094 -0.201 0.000 1.037 150 V CA -0.496 61.608 62.300 -0.327 0.000 0.872 150 V CB -0.455 31.088 31.823 -0.466 0.000 1.002 150 V HN 0.574 nan 8.190 nan 0.000 0.464 151 Y N 5.286 125.634 120.300 0.079 0.000 2.336 151 Y HA 0.534 5.084 4.550 0.000 0.000 0.335 151 Y C 0.421 176.329 175.900 0.014 0.000 1.046 151 Y CA -0.295 57.836 58.100 0.053 0.000 1.198 151 Y CB 0.928 39.412 38.460 0.040 0.000 1.182 151 Y HN 0.442 nan 8.280 nan 0.000 0.502 152 I N 5.346 125.921 120.570 0.009 0.000 2.433 152 I HA 0.466 4.636 4.170 0.000 0.000 0.292 152 I C -0.544 175.551 176.117 -0.037 0.000 1.001 152 I CA -0.617 60.633 61.300 -0.082 0.000 1.119 152 I CB 1.409 39.211 38.000 -0.330 0.000 1.289 152 I HN 0.521 nan 8.210 nan 0.000 0.438 153 M N 4.513 124.110 119.600 -0.004 0.000 2.572 153 M HA 0.621 5.101 4.480 0.000 0.000 0.299 153 M C -0.334 175.954 176.300 -0.020 0.000 1.205 153 M CA -0.676 54.637 55.300 0.021 0.000 0.876 153 M CB 2.310 34.932 32.600 0.037 0.000 1.728 153 M HN 0.594 nan 8.290 nan 0.000 0.458 154 A N 0.824 123.647 122.820 0.006 0.000 2.407 154 A HA 0.345 4.665 4.320 0.000 0.000 0.248 154 A C -0.556 177.011 177.584 -0.029 0.000 1.082 154 A CA 0.020 52.041 52.037 -0.027 0.000 0.785 154 A CB 0.115 19.128 19.000 0.021 0.000 1.020 154 A HN 0.793 nan 8.150 nan 0.000 0.489 155 D N 1.075 121.442 120.400 -0.055 0.000 2.441 155 D HA 0.169 4.809 4.640 0.000 0.000 0.287 155 D C 0.814 177.102 176.300 -0.020 0.000 1.198 155 D CA -0.326 53.656 54.000 -0.030 0.000 0.894 155 D CB 0.640 41.418 40.800 -0.038 0.000 1.070 155 D HN 0.616 nan 8.370 nan 0.000 0.499 156 K N 1.143 121.542 120.400 -0.001 0.000 2.097 156 K HA -0.143 4.177 4.320 0.000 0.000 0.206 156 K C 1.422 178.030 176.600 0.013 0.000 1.049 156 K CA 1.150 57.443 56.287 0.010 0.000 0.933 156 K CB 0.356 32.867 32.500 0.018 0.000 0.717 156 K HN 0.172 nan 8.250 nan 0.000 0.442 157 Q N 0.641 120.447 119.800 0.010 0.000 2.226 157 Q HA -0.104 4.237 4.340 0.000 0.000 0.204 157 Q C 0.796 176.805 176.000 0.014 0.000 0.975 157 Q CA 1.361 57.172 55.803 0.013 0.000 0.866 157 Q CB 0.166 28.910 28.738 0.011 0.000 0.915 157 Q HN 0.343 nan 8.270 nan 0.000 0.440 158 K N 0.288 120.694 120.400 0.010 0.000 2.455 158 K HA 0.130 4.450 4.320 0.000 0.000 0.206 158 K C -0.066 176.546 176.600 0.020 0.000 1.027 158 K CA -0.209 56.087 56.287 0.014 0.000 1.113 158 K CB 0.218 32.723 32.500 0.009 0.000 0.850 158 K HN 0.191 nan 8.250 nan 0.000 0.503 159 N N 0.473 119.188 118.700 0.025 0.000 2.725 159 N HA -0.182 4.558 4.740 0.000 0.000 0.249 159 N C -0.326 175.219 175.510 0.058 0.000 1.103 159 N CA 0.471 53.551 53.050 0.051 0.000 0.707 159 N CB -0.496 38.030 38.487 0.065 0.000 1.043 159 N HN 0.477 nan 8.380 nan 0.000 0.553 160 G N -0.290 108.490 108.800 -0.033 0.000 2.753 160 G HA2 0.617 4.577 3.960 0.000 0.000 0.303 160 G HA3 0.617 4.577 3.960 0.000 0.000 0.303 160 G C -0.845 173.833 174.900 -0.370 0.000 1.242 160 G CA -0.278 44.698 45.100 -0.207 0.000 0.810 160 G HN 0.370 nan 8.290 nan 0.000 0.515 161 I N -2.298 117.917 120.570 -0.591 0.000 2.846 161 I HA 0.818 4.988 4.170 0.000 0.000 0.307 161 I C -0.993 174.978 176.117 -0.243 0.000 1.053 161 I CA -1.153 59.883 61.300 -0.441 0.000 1.050 161 I CB 2.482 40.097 38.000 -0.642 0.000 1.239 161 I HN 0.234 nan 8.210 nan 0.000 0.439 162 K N 3.370 123.695 120.400 -0.125 0.000 2.270 162 K HA 0.776 5.096 4.320 0.000 0.000 0.255 162 K C -1.464 175.140 176.600 0.007 0.000 0.936 162 K CA -0.810 55.459 56.287 -0.030 0.000 0.809 162 K CB 2.755 35.260 32.500 0.008 0.000 1.131 162 K HN 0.475 nan 8.250 nan 0.000 0.427 163 V N 2.514 122.465 119.914 0.062 0.000 2.686 163 V HA 0.405 4.525 4.120 0.000 0.000 0.306 163 V C -0.808 175.358 176.094 0.119 0.000 1.065 163 V CA -0.983 61.398 62.300 0.135 0.000 0.894 163 V CB 1.911 33.861 31.823 0.210 0.000 1.004 163 V HN 0.848 nan 8.190 nan 0.000 0.424 164 N N 3.743 122.536 118.700 0.156 0.000 2.287 164 N HA 0.738 5.478 4.740 0.000 0.000 0.289 164 N C -1.695 173.944 175.510 0.215 0.000 1.066 164 N CA -0.192 52.837 53.050 -0.034 0.000 0.841 164 N CB 3.066 41.451 38.487 -0.170 0.000 1.599 164 N HN 0.608 nan 8.380 nan 0.000 0.476 165 F N -0.167 119.720 119.950 -0.105 0.000 2.807 165 F HA 0.495 5.022 4.527 0.000 0.000 0.316 165 F C -1.619 174.096 175.800 -0.142 0.000 1.162 165 F CA -1.034 56.925 58.000 -0.068 0.000 0.910 165 F CB 1.177 40.136 39.000 -0.069 0.000 1.314 165 F HN 0.258 nan 8.300 nan 0.000 0.454 166 K N 2.497 122.921 120.400 0.041 0.000 2.604 166 K HA 0.500 4.820 4.320 0.000 0.000 0.247 166 K C -1.476 175.062 176.600 -0.103 0.000 0.956 166 K CA -0.607 55.637 56.287 -0.072 0.000 0.896 166 K CB 1.078 33.553 32.500 -0.042 0.000 1.131 166 K HN 0.651 nan 8.250 nan 0.000 0.440 167 I N 4.070 124.475 120.570 -0.275 0.000 2.529 167 I HA 0.147 4.317 4.170 0.000 0.000 0.284 167 I C 0.457 176.380 176.117 -0.325 0.000 1.082 167 I CA -0.103 60.852 61.300 -0.576 0.000 1.406 167 I CB 0.838 38.456 38.000 -0.638 0.000 1.405 167 I HN 0.510 nan 8.210 nan 0.000 0.548 168 R N 5.760 126.212 120.500 -0.081 0.000 2.215 168 R HA 0.313 4.653 4.340 0.000 0.000 0.337 168 R C -0.661 175.553 176.300 -0.143 0.000 1.010 168 R CA -0.588 55.486 56.100 -0.043 0.000 0.871 168 R CB 0.680 31.018 30.300 0.063 0.000 1.134 168 R HN 0.447 nan 8.270 nan 0.000 0.477 169 H N 2.299 121.382 119.070 0.022 0.000 2.594 169 H HA 0.183 4.739 4.556 0.000 0.000 0.304 169 H C -0.120 175.228 175.328 0.034 0.000 1.068 169 H CA -0.723 55.332 56.048 0.012 0.000 1.308 169 H CB 0.865 30.683 29.762 0.092 0.000 1.409 169 H HN 0.360 nan 8.280 nan 0.000 0.460 170 N N 3.331 122.115 118.700 0.141 0.000 2.492 170 N HA 0.042 4.782 4.740 0.000 0.000 0.262 170 N C 0.317 175.892 175.510 0.107 0.000 1.202 170 N CA -0.120 52.989 53.050 0.099 0.000 0.926 170 N CB 1.010 39.540 38.487 0.072 0.000 1.078 170 N HN 0.422 nan 8.380 nan 0.000 0.454 171 I N 1.273 121.894 120.570 0.086 0.000 2.607 171 I HA 0.085 4.255 4.170 0.000 0.000 0.305 171 I C 1.875 178.029 176.117 0.062 0.000 0.995 171 I CA -0.637 60.708 61.300 0.074 0.000 1.148 171 I CB 1.328 39.367 38.000 0.066 0.000 1.323 171 I HN 0.642 nan 8.210 nan 0.000 0.461 172 E N 2.377 122.611 120.200 0.058 0.000 2.265 172 E HA -0.234 4.116 4.350 0.000 0.000 0.196 172 E C 0.321 176.946 176.600 0.041 0.000 0.996 172 E CA 1.268 57.700 56.400 0.052 0.000 0.832 172 E CB -0.091 29.639 29.700 0.049 0.000 0.756 172 E HN 0.689 nan 8.360 nan 0.000 0.491 173 D N -0.242 120.180 120.400 0.037 0.000 2.328 173 D HA 0.088 4.728 4.640 0.000 0.000 0.221 173 D C 1.322 177.640 176.300 0.030 0.000 1.072 173 D CA 0.557 54.575 54.000 0.031 0.000 0.850 173 D CB 0.455 41.271 40.800 0.027 0.000 0.922 173 D HN 0.350 nan 8.370 nan 0.000 0.516 174 G N -0.047 108.774 108.800 0.035 0.000 2.194 174 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 174 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 174 G C 0.544 175.463 174.900 0.032 0.000 0.987 174 G CA 0.387 45.507 45.100 0.032 0.000 0.635 174 G HN 0.752 nan 8.290 nan 0.000 0.520 175 S N -1.098 114.623 115.700 0.036 0.000 2.646 175 S HA 0.813 5.283 4.470 0.000 0.000 0.273 175 S C 0.028 174.657 174.600 0.048 0.000 1.168 175 S CA -0.110 58.112 58.200 0.037 0.000 1.013 175 S CB 2.293 65.515 63.200 0.037 0.000 1.098 175 S HN 1.074 nan 8.310 nan 0.000 0.544 176 V N 1.358 121.304 119.914 0.053 0.000 2.709 176 V HA 0.499 4.619 4.120 0.000 0.000 0.308 176 V C -0.924 175.224 176.094 0.089 0.000 1.062 176 V CA -0.635 61.707 62.300 0.069 0.000 0.901 176 V CB 1.791 33.643 31.823 0.048 0.000 1.003 176 V HN 0.922 nan 8.190 nan 0.000 0.425 177 Q N 3.916 123.799 119.800 0.137 0.000 2.331 177 Q HA 0.572 4.912 4.340 0.000 0.000 0.257 177 Q C -1.266 174.847 176.000 0.188 0.000 0.957 177 Q CA -0.032 55.881 55.803 0.183 0.000 0.923 177 Q CB 1.201 30.087 28.738 0.246 0.000 1.212 177 Q HN 0.687 nan 8.270 nan 0.000 0.443 178 L N 2.699 123.999 121.223 0.128 0.000 2.350 178 L HA 0.746 5.086 4.340 0.000 0.000 0.275 178 L C -0.248 176.642 176.870 0.032 0.000 1.099 178 L CA -0.891 53.980 54.840 0.052 0.000 0.808 178 L CB 1.331 43.405 42.059 0.024 0.000 1.149 178 L HN 0.789 nan 8.230 nan 0.000 0.442 179 A N 1.951 124.713 122.820 -0.098 0.000 2.466 179 A HA 0.358 4.678 4.320 0.000 0.000 0.291 179 A C -1.060 176.427 177.584 -0.161 0.000 1.234 179 A CA -0.550 51.294 52.037 -0.321 0.000 0.752 179 A CB 0.638 19.405 19.000 -0.390 0.000 1.153 179 A HN 0.619 nan 8.150 nan 0.000 0.458 180 D N 1.529 121.842 120.400 -0.144 0.000 2.316 180 D HA 0.384 5.024 4.640 0.000 0.000 0.245 180 D C -0.606 175.612 176.300 -0.138 0.000 1.171 180 D CA 0.398 54.353 54.000 -0.075 0.000 0.856 180 D CB 0.297 41.137 40.800 0.067 0.000 1.090 180 D HN 0.543 nan 8.370 nan 0.000 0.476 181 H N 2.833 121.545 119.070 -0.596 0.000 2.519 181 H HA 0.303 4.860 4.556 0.000 0.000 0.316 181 H C -0.753 174.134 175.328 -0.736 0.000 1.065 181 H CA -0.233 55.411 56.048 -0.673 0.000 1.264 181 H CB 0.464 29.432 29.762 -1.323 0.000 1.413 181 H HN 0.322 nan 8.280 nan 0.000 0.465 182 Y N 1.888 122.129 120.300 -0.099 0.000 2.334 182 Y HA 0.286 4.836 4.550 0.000 0.000 0.336 182 Y C 0.132 176.026 175.900 -0.009 0.000 0.960 182 Y CA -0.594 57.496 58.100 -0.017 0.000 1.164 182 Y CB 1.386 39.884 38.460 0.063 0.000 1.155 182 Y HN 0.544 nan 8.280 nan 0.000 0.478 183 Q N 3.449 123.313 119.800 0.106 0.000 2.347 183 Q HA 0.470 4.810 4.340 0.000 0.000 0.271 183 Q C -1.706 174.354 176.000 0.099 0.000 1.064 183 Q CA -0.915 54.959 55.803 0.118 0.000 0.800 183 Q CB 2.404 31.243 28.738 0.167 0.000 1.304 183 Q HN 0.773 nan 8.270 nan 0.000 0.438 184 Q N 3.073 122.925 119.800 0.087 0.000 2.356 184 Q HA 0.475 4.816 4.340 0.000 0.000 0.270 184 Q C -1.581 174.441 176.000 0.036 0.000 1.058 184 Q CA -0.583 55.242 55.803 0.037 0.000 0.802 184 Q CB 1.826 30.590 28.738 0.044 0.000 1.303 184 Q HN 0.725 nan 8.270 nan 0.000 0.444 185 N N 1.859 120.515 118.700 -0.073 0.000 2.258 185 N HA 0.488 5.228 4.740 0.000 0.000 0.299 185 N C -1.579 173.898 175.510 -0.056 0.000 1.047 185 N CA -0.423 52.595 53.050 -0.053 0.000 0.814 185 N CB 2.359 40.696 38.487 -0.251 0.000 1.413 185 N HN 0.495 nan 8.380 nan 0.000 0.478 186 T N 1.796 116.473 114.554 0.204 0.000 2.921 186 T HA 0.404 4.754 4.350 0.000 0.000 0.297 186 T C -2.745 172.186 174.700 0.383 0.000 1.013 186 T CA -1.179 61.067 62.100 0.243 0.000 0.990 186 T CB 2.417 71.377 68.868 0.153 0.000 1.023 186 T HN 0.232 nan 8.240 nan 0.000 0.447 187 P HA 0.301 nan 4.420 nan 0.000 0.269 187 P C 0.386 177.794 177.300 0.180 0.000 1.209 187 P CA -0.196 63.057 63.100 0.254 0.000 0.776 187 P CB 0.748 32.541 31.700 0.155 0.000 0.876 188 I N 0.344 121.001 120.570 0.145 0.000 2.731 188 I HA 0.071 4.241 4.170 0.000 0.000 0.260 188 I C 1.565 177.726 176.117 0.073 0.000 1.138 188 I CA 0.718 62.080 61.300 0.103 0.000 1.461 188 I CB -0.430 37.621 38.000 0.087 0.000 1.128 188 I HN 0.416 nan 8.210 nan 0.000 0.438 189 G N 0.571 109.409 108.800 0.063 0.000 2.557 189 G HA2 0.138 4.098 3.960 0.000 0.000 0.292 189 G HA3 0.138 4.098 3.960 0.000 0.000 0.292 189 G C -0.150 174.773 174.900 0.039 0.000 1.237 189 G CA -0.148 44.978 45.100 0.043 0.000 0.978 189 G HN 0.206 nan 8.290 nan 0.000 0.498 190 D N -0.855 119.561 120.400 0.027 0.000 2.355 190 D HA 0.133 4.773 4.640 0.000 0.000 0.206 190 D C 1.590 177.900 176.300 0.017 0.000 1.010 190 D CA 0.352 54.366 54.000 0.024 0.000 0.875 190 D CB -0.424 40.388 40.800 0.019 0.000 0.966 190 D HN 0.538 nan 8.370 nan 0.000 0.512 191 G N 1.519 110.324 108.800 0.009 0.000 2.684 191 G HA2 0.380 4.340 3.960 0.000 0.000 0.255 191 G HA3 0.380 4.340 3.960 0.000 0.000 0.255 191 G C -2.011 172.886 174.900 -0.005 0.000 1.219 191 G CA -0.879 44.221 45.100 -0.001 0.000 0.901 191 G HN 0.003 nan 8.290 nan 0.000 0.548 192 P HA 0.280 nan 4.420 nan 0.000 0.271 192 P C -0.200 177.080 177.300 -0.034 0.000 1.216 192 P CA -0.072 63.019 63.100 -0.014 0.000 0.776 192 P CB 1.245 32.934 31.700 -0.018 0.000 0.881 193 V N 0.779 120.676 119.914 -0.029 0.000 3.001 193 V HA 0.533 4.653 4.120 0.000 0.000 0.314 193 V C -0.361 175.714 176.094 -0.031 0.000 1.099 193 V CA -1.318 60.939 62.300 -0.072 0.000 0.989 193 V CB 1.780 33.535 31.823 -0.113 0.000 1.040 193 V HN 0.280 nan 8.190 nan 0.000 0.434 194 L N 3.126 124.312 121.223 -0.061 0.000 2.290 194 L HA 0.474 4.815 4.340 0.000 0.000 0.284 194 L C -0.404 176.513 176.870 0.078 0.000 1.078 194 L CA -0.239 54.580 54.840 -0.035 0.000 0.815 194 L CB 0.949 42.941 42.059 -0.112 0.000 1.162 194 L HN 0.497 nan 8.230 nan 0.000 0.435 195 L N 6.007 127.269 121.223 0.064 0.000 2.272 195 L HA 0.480 4.820 4.340 0.000 0.000 0.289 195 L C -1.920 175.001 176.870 0.084 0.000 1.032 195 L CA -1.753 53.139 54.840 0.086 0.000 0.810 195 L CB 1.500 43.596 42.059 0.061 0.000 1.205 195 L HN 0.419 nan 8.230 nan 0.000 0.422 196 P HA 0.236 nan 4.420 nan 0.000 0.278 196 P C -1.066 176.430 177.300 0.328 0.000 1.258 196 P CA -0.632 62.645 63.100 0.295 0.000 0.811 196 P CB 1.246 33.173 31.700 0.378 0.000 1.063 197 D N 0.524 121.216 120.400 0.486 0.000 2.360 197 D HA 0.105 4.745 4.640 0.000 0.000 0.242 197 D C 0.308 176.771 176.300 0.272 0.000 1.184 197 D CA 0.159 54.330 54.000 0.286 0.000 0.930 197 D CB 0.019 40.991 40.800 0.287 0.000 1.161 197 D HN 0.247 nan 8.370 nan 0.000 0.447 198 N N 1.584 120.413 118.700 0.214 0.000 2.412 198 N HA 0.060 4.800 4.740 0.000 0.000 0.258 198 N C 0.137 175.810 175.510 0.271 0.000 1.236 198 N CA 0.504 53.678 53.050 0.208 0.000 0.882 198 N CB 0.181 38.765 38.487 0.161 0.000 1.066 198 N HN 0.475 nan 8.380 nan 0.000 0.465 199 H N -0.737 118.392 119.070 0.100 0.000 2.883 199 H HA 0.372 4.928 4.556 0.000 0.000 0.277 199 H C -1.325 174.064 175.328 0.101 0.000 1.451 199 H CA -0.851 55.223 56.048 0.043 0.000 1.157 199 H CB 0.619 30.310 29.762 -0.117 0.000 1.851 199 H HN 0.517 nan 8.280 nan 0.000 0.566 200 Y N -0.387 119.823 120.300 -0.150 0.000 2.609 200 Y HA 0.714 5.264 4.550 0.000 0.000 0.342 200 Y C -1.599 174.165 175.900 -0.227 0.000 1.058 200 Y CA -1.478 56.406 58.100 -0.360 0.000 1.055 200 Y CB 1.633 39.688 38.460 -0.674 0.000 1.292 200 Y HN 0.494 nan 8.280 nan 0.000 0.476 201 L N 2.549 123.692 121.223 -0.132 0.000 2.313 201 L HA 0.511 4.851 4.340 0.000 0.000 0.283 201 L C -0.087 176.752 176.870 -0.051 0.000 1.013 201 L CA -0.980 53.772 54.840 -0.147 0.000 0.816 201 L CB 1.945 43.925 42.059 -0.131 0.000 1.236 201 L HN 0.797 nan 8.230 nan 0.000 0.419 202 S N 1.818 117.500 115.700 -0.029 0.000 2.452 202 S HA 0.479 4.949 4.470 0.000 0.000 0.284 202 S C -0.251 174.351 174.600 0.004 0.000 1.171 202 S CA -0.257 57.961 58.200 0.031 0.000 1.064 202 S CB 0.417 63.653 63.200 0.059 0.000 0.967 202 S HN 0.605 nan 8.310 nan 0.000 0.484 203 T N 5.791 120.352 114.554 0.011 0.000 2.824 203 T HA 0.456 4.806 4.350 0.000 0.000 0.282 203 T C -0.949 173.805 174.700 0.090 0.000 0.993 203 T CA -0.619 61.502 62.100 0.036 0.000 0.967 203 T CB 1.470 70.328 68.868 -0.018 0.000 0.960 203 T HN 0.665 nan 8.240 nan 0.000 0.441 204 Q N 1.512 121.388 119.800 0.127 0.000 2.337 204 Q HA 0.649 4.989 4.340 0.000 0.000 0.270 204 Q C -1.180 174.906 176.000 0.144 0.000 1.043 204 Q CA -0.818 55.075 55.803 0.150 0.000 0.794 204 Q CB 2.340 31.174 28.738 0.160 0.000 1.281 204 Q HN 0.614 nan 8.270 nan 0.000 0.446 205 S N 1.012 116.791 115.700 0.132 0.000 2.594 205 S HA 0.722 5.192 4.470 0.000 0.000 0.296 205 S C -1.174 173.453 174.600 0.045 0.000 1.124 205 S CA -0.756 57.460 58.200 0.028 0.000 1.011 205 S CB 1.748 64.851 63.200 -0.162 0.000 1.016 205 S HN 0.644 nan 8.310 nan 0.000 0.485 206 A N 3.824 126.647 122.820 0.005 0.000 2.287 206 A HA 0.760 5.080 4.320 0.000 0.000 0.317 206 A C -0.589 176.970 177.584 -0.042 0.000 1.220 206 A CA -0.653 51.389 52.037 0.008 0.000 0.835 206 A CB 0.324 19.340 19.000 0.026 0.000 1.180 206 A HN 0.813 nan 8.150 nan 0.000 0.500 207 L N 2.573 123.746 121.223 -0.085 0.000 2.322 207 L HA 0.754 5.094 4.340 0.000 0.000 0.279 207 L C 0.510 177.359 176.870 -0.035 0.000 1.036 207 L CA -0.366 54.366 54.840 -0.179 0.000 0.807 207 L CB 1.687 43.411 42.059 -0.558 0.000 1.226 207 L HN 0.914 nan 8.230 nan 0.000 0.433 208 S N 1.489 117.252 115.700 0.104 0.000 2.672 208 S HA 0.667 5.137 4.470 0.000 0.000 0.271 208 S C -1.400 173.298 174.600 0.164 0.000 1.171 208 S CA -1.136 57.176 58.200 0.186 0.000 0.817 208 S CB 2.576 65.824 63.200 0.081 0.000 1.150 208 S HN 0.402 nan 8.310 nan 0.000 0.478 209 K N 0.851 121.305 120.400 0.090 0.000 2.318 209 K HA 0.506 4.826 4.320 0.000 0.000 0.249 209 K C -1.653 175.052 176.600 0.175 0.000 0.942 209 K CA -0.545 55.786 56.287 0.074 0.000 0.808 209 K CB 1.737 34.211 32.500 -0.044 0.000 1.189 209 K HN 0.804 nan 8.250 nan 0.000 0.428 210 D N 3.263 123.873 120.400 0.350 0.000 2.316 210 D HA 0.142 4.782 4.640 0.000 0.000 0.245 210 D C -1.417 174.892 176.300 0.015 0.000 1.171 210 D CA -2.087 51.950 54.000 0.062 0.000 0.856 210 D CB 1.199 41.922 40.800 -0.129 0.000 1.090 210 D HN 0.097 nan 8.370 nan 0.000 0.476 211 P HA -0.084 nan 4.420 nan 0.000 0.222 211 P C 0.087 177.367 177.300 -0.034 0.000 1.147 211 P CA 0.766 63.863 63.100 -0.005 0.000 0.790 211 P CB 0.269 31.966 31.700 -0.006 0.000 0.780 212 N N -0.474 118.187 118.700 -0.065 0.000 2.314 212 N HA 0.022 4.762 4.740 0.000 0.000 0.200 212 N C 0.125 175.563 175.510 -0.120 0.000 1.135 212 N CA 0.020 53.023 53.050 -0.078 0.000 0.835 212 N CB -0.037 38.406 38.487 -0.073 0.000 0.989 212 N HN 0.093 nan 8.380 nan 0.000 0.478 213 E N 0.895 120.983 120.200 -0.186 0.000 2.114 213 E HA 0.195 4.545 4.350 0.000 0.000 0.266 213 E C 0.093 176.589 176.600 -0.173 0.000 0.896 213 E CA -0.316 55.905 56.400 -0.298 0.000 0.750 213 E CB 0.634 29.882 29.700 -0.754 0.000 1.121 213 E HN -0.017 nan 8.360 nan 0.000 0.413 214 K N 2.896 123.244 120.400 -0.088 0.000 2.305 214 K HA 0.122 4.442 4.320 0.000 0.000 0.199 214 K C 0.249 176.867 176.600 0.030 0.000 1.047 214 K CA 0.274 56.552 56.287 -0.015 0.000 0.976 214 K CB 0.248 32.740 32.500 -0.013 0.000 0.765 214 K HN 0.283 nan 8.250 nan 0.000 0.474 215 R N 1.388 121.902 120.500 0.022 0.000 2.649 215 R HA 0.055 4.395 4.340 0.000 0.000 0.270 215 R C -0.081 176.361 176.300 0.237 0.000 1.105 215 R CA -0.496 55.662 56.100 0.098 0.000 1.193 215 R CB 0.192 30.541 30.300 0.082 0.000 1.120 215 R HN -0.097 nan 8.270 nan 0.000 0.561 216 D N 1.483 122.036 120.400 0.256 0.000 2.371 216 D HA 0.035 4.675 4.640 0.000 0.000 0.256 216 D C -0.583 176.023 176.300 0.511 0.000 1.193 216 D CA 0.524 54.743 54.000 0.366 0.000 0.881 216 D CB 0.298 41.299 40.800 0.336 0.000 1.143 216 D HN 0.563 nan 8.370 nan 0.000 0.473 217 H N 1.565 120.681 119.070 0.075 0.000 2.981 217 H HA 0.491 5.047 4.556 0.000 0.000 0.327 217 H C -1.682 172.999 175.328 -1.078 0.000 1.342 217 H CA -1.115 54.686 56.048 -0.412 0.000 1.123 217 H CB 0.823 30.467 29.762 -0.197 0.000 1.851 217 H HN 0.415 nan 8.280 nan 0.000 0.531 218 M N 2.266 121.227 119.600 -1.066 0.000 2.324 218 M HA 0.465 4.945 4.480 0.000 0.000 0.288 218 M C -1.974 174.245 176.300 -0.134 0.000 1.097 218 M CA -0.812 54.096 55.300 -0.653 0.000 0.928 218 M CB 2.117 34.325 32.600 -0.653 0.000 1.648 218 M HN 0.393 nan 8.290 nan 0.000 0.460 219 V N 5.123 125.015 119.914 -0.036 0.000 2.427 219 V HA 0.595 4.715 4.120 0.000 0.000 0.286 219 V C -0.883 175.215 176.094 0.007 0.000 1.034 219 V CA -0.720 61.572 62.300 -0.014 0.000 0.893 219 V CB 1.483 33.307 31.823 0.002 0.000 0.982 219 V HN 0.771 nan 8.190 nan 0.000 0.452 220 L N 5.909 127.134 121.223 0.003 0.000 2.386 220 L HA 0.667 5.007 4.340 0.000 0.000 0.271 220 L C -1.302 175.536 176.870 -0.054 0.000 0.993 220 L CA -0.183 54.668 54.840 0.019 0.000 0.819 220 L CB 1.700 43.864 42.059 0.174 0.000 1.294 220 L HN 0.484 nan 8.230 nan 0.000 0.414 221 L N 4.254 125.430 121.223 -0.077 0.000 2.385 221 L HA 0.605 4.945 4.340 0.000 0.000 0.273 221 L C -0.891 175.887 176.870 -0.153 0.000 0.990 221 L CA -0.318 54.436 54.840 -0.144 0.000 0.821 221 L CB 1.967 43.947 42.059 -0.133 0.000 1.279 221 L HN 0.801 nan 8.230 nan 0.000 0.412 222 E N 2.324 122.388 120.200 -0.226 0.000 2.340 222 E HA 0.552 4.902 4.350 0.000 0.000 0.273 222 E C -1.807 174.616 176.600 -0.294 0.000 0.891 222 E CA -0.521 55.785 56.400 -0.156 0.000 0.757 222 E CB 2.454 32.111 29.700 -0.072 0.000 1.231 222 E HN 0.275 nan 8.360 nan 0.000 0.439 223 F N 1.930 121.888 119.950 0.012 0.000 2.482 223 F HA 0.502 5.030 4.527 0.000 0.000 0.331 223 F C -0.650 175.154 175.800 0.006 0.000 1.115 223 F CA -0.672 57.341 58.000 0.021 0.000 0.955 223 F CB 1.833 40.846 39.000 0.022 0.000 1.136 223 F HN 0.110 nan 8.300 nan 0.000 0.452 224 V N 2.350 122.378 119.914 0.190 0.000 2.577 224 V HA 0.612 4.732 4.120 0.000 0.000 0.303 224 V C -0.696 175.420 176.094 0.037 0.000 1.042 224 V CA -0.634 61.710 62.300 0.073 0.000 0.872 224 V CB 2.049 33.886 31.823 0.022 0.000 0.998 224 V HN 0.787 nan 8.190 nan 0.000 0.423 225 T N 3.511 118.043 114.554 -0.037 0.000 2.928 225 T HA 0.699 5.049 4.350 0.000 0.000 0.296 225 T C 0.028 174.573 174.700 -0.257 0.000 1.000 225 T CA -0.309 61.720 62.100 -0.117 0.000 0.989 225 T CB 1.794 70.618 68.868 -0.073 0.000 1.005 225 T HN 0.967 nan 8.240 nan 0.000 0.442 226 A N 2.407 124.954 122.820 -0.455 0.000 2.371 226 A HA 0.860 5.180 4.320 0.000 0.000 0.257 226 A C 0.288 177.570 177.584 -0.504 0.000 1.089 226 A CA -0.324 51.346 52.037 -0.613 0.000 0.794 226 A CB 0.092 18.294 19.000 -1.330 0.000 1.029 226 A HN 1.251 nan 8.150 nan 0.000 0.488 227 A N -0.023 122.438 122.820 -0.600 0.000 2.609 227 A HA 0.790 5.110 4.320 0.000 0.000 0.291 227 A C 0.475 177.672 177.584 -0.645 0.000 1.096 227 A CA 0.054 51.721 52.037 -0.617 0.000 0.684 227 A CB 0.652 19.221 19.000 -0.718 0.000 1.282 227 A HN 2.626 nan 8.150 nan 0.000 0.412 228 G N -0.903 107.711 108.800 -0.309 0.000 2.192 228 G HA2 -0.071 3.889 3.960 0.000 0.000 0.193 228 G HA3 -0.071 3.889 3.960 0.000 0.000 0.193 228 G C -0.151 174.752 174.900 0.005 0.000 0.999 228 G CA 0.119 45.176 45.100 -0.071 0.000 0.659 228 G HN 0.952 nan 8.290 nan 0.000 0.503 229 I N 1.918 122.440 120.570 -0.081 0.000 2.406 229 I HA 0.484 4.654 4.170 0.000 0.000 0.290 229 I C 1.145 177.264 176.117 0.004 0.000 0.999 229 I CA 0.011 61.234 61.300 -0.129 0.000 1.124 229 I CB 2.150 39.877 38.000 -0.455 0.000 1.289 229 I HN 0.174 nan 8.210 nan 0.000 0.441 230 T N 0.369 114.945 114.554 0.037 0.000 3.091 230 T HA 0.198 4.548 4.350 0.000 0.000 0.277 230 T C 0.410 175.151 174.700 0.067 0.000 0.996 230 T CA -0.280 61.856 62.100 0.061 0.000 0.897 230 T CB -0.333 68.556 68.868 0.034 0.000 1.109 230 T HN 0.617 nan 8.240 nan 0.000 0.534 231 H N 0.000 119.114 119.070 0.074 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 56.090 56.048 0.070 0.000 1.023 231 H CB 0.000 29.796 29.762 0.056 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496