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 2gx8_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKIPNGHEII SLFESMYPKH LAMEGDKIGL QIGALNKPVR HVLIALDVTE DATA SEQUENCE EVVDEAIQLG ANVIIAHHPL IFNPLKAIHT DKAYGKIIEK CIKNDIAIYA DATA SEQUENCE AHTNVDVAKG GVNDLLAEAL GLQNTEVLAP TYAEEMKKVV VFVPVTHAEE DATA SEQUENCE VRKALGDAGA GHIGNYSHCT FSSEGTGTFV PQEGXXXXXX XXGQLERVEE DATA SEQUENCE VRIETIIPAS LQRKVIKAMV TAHPYEEVAY DVYPLDNKGE TLGLGKIGYL DATA SEQUENCE QEEMTLGQFA EHVKQSLDVK GARVVGKLDD KVRKVAVLGG DGNKYINQAK DATA SEQUENCE FKGADVYVTG DMYYHVAHDA MMLGLNIVDP GHNVEKVMKQ GVQKQLQEKV DATA SEQUENCE DAKKLNVHIH ASQLHTDPFI FV 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 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 K N 2.814 123.209 120.400 -0.008 0.000 2.159 3 K HA 0.599 4.919 4.320 0.000 0.000 0.266 3 K C -0.991 175.604 176.600 -0.008 0.000 0.975 3 K CA -0.651 55.633 56.287 -0.005 0.000 0.865 3 K CB 0.662 33.161 32.500 -0.001 0.000 1.087 3 K HN 0.657 nan 8.250 nan 0.000 0.446 4 I N 6.904 127.471 120.570 -0.005 0.000 2.337 4 I HA 0.201 4.371 4.170 0.000 0.000 0.291 4 I C -1.714 174.402 176.117 -0.002 0.000 1.046 4 I CA -1.998 59.298 61.300 -0.007 0.000 1.324 4 I CB 1.070 39.068 38.000 -0.002 0.000 1.409 4 I HN 0.550 nan 8.210 nan 0.000 0.494 5 P HA 0.212 nan 4.420 nan 0.000 0.278 5 P C -1.253 176.047 177.300 0.001 0.000 1.266 5 P CA -0.572 62.530 63.100 0.002 0.000 0.807 5 P CB 0.912 32.611 31.700 -0.001 0.000 1.094 6 N N -1.479 117.227 118.700 0.010 0.000 2.478 6 N HA 0.218 4.958 4.740 0.000 0.000 0.275 6 N C 1.480 176.969 175.510 -0.035 0.000 1.221 6 N CA -0.358 52.688 53.050 -0.006 0.000 0.979 6 N CB -0.763 37.735 38.487 0.019 0.000 1.202 6 N HN 0.410 nan 8.380 nan 0.000 0.564 7 G N -0.962 107.775 108.800 -0.105 0.000 2.442 7 G HA2 -0.279 3.682 3.960 0.000 0.000 0.219 7 G HA3 -0.279 3.682 3.960 0.000 0.000 0.219 7 G C 1.056 175.887 174.900 -0.115 0.000 1.141 7 G CA 0.774 45.786 45.100 -0.146 0.000 0.763 7 G HN 0.703 nan 8.290 nan 0.000 0.554 8 H N 0.773 119.839 119.070 -0.006 0.000 2.387 8 H HA -0.042 4.515 4.556 0.001 0.000 0.299 8 H C 2.543 177.871 175.328 -0.000 0.000 1.099 8 H CA 1.540 57.589 56.048 0.003 0.000 1.315 8 H CB -0.091 29.681 29.762 0.016 0.000 1.380 8 H HN 0.543 nan 8.280 nan 0.000 0.513 9 E N 0.330 120.604 120.200 0.124 0.000 2.028 9 E HA -0.100 4.250 4.350 0.000 0.000 0.191 9 E C 2.467 179.092 176.600 0.042 0.000 0.988 9 E CA 0.789 57.230 56.400 0.070 0.000 0.799 9 E CB -0.030 29.699 29.700 0.048 0.000 0.755 9 E HN 0.357 nan 8.360 nan 0.000 0.447 10 I N 1.284 121.863 120.570 0.014 0.000 2.127 10 I HA -0.289 3.881 4.170 0.000 0.000 0.241 10 I C 2.370 178.486 176.117 -0.001 0.000 1.075 10 I CA 0.835 62.132 61.300 -0.004 0.000 1.334 10 I CB -0.316 37.660 38.000 -0.040 0.000 1.040 10 I HN 0.144 nan 8.210 nan 0.000 0.405 11 I N 0.266 120.801 120.570 -0.059 0.000 2.208 11 I HA -0.295 3.875 4.170 0.000 0.000 0.245 11 I C 2.769 178.921 176.117 0.059 0.000 1.097 11 I CA 1.514 62.747 61.300 -0.112 0.000 1.363 11 I CB -1.346 36.533 38.000 -0.201 0.000 1.051 11 I HN 0.213 nan 8.210 nan 0.000 0.413 12 S N 0.275 116.020 115.700 0.075 0.000 2.399 12 S HA -0.060 4.410 4.470 0.000 0.000 0.231 12 S C 2.013 176.657 174.600 0.073 0.000 1.022 12 S CA 0.890 59.140 58.200 0.084 0.000 0.983 12 S CB -0.061 63.181 63.200 0.070 0.000 0.803 12 S HN 0.389 nan 8.310 nan 0.000 0.480 13 L N -0.354 120.913 121.223 0.074 0.000 2.341 13 L HA 0.107 4.448 4.340 0.000 0.000 0.214 13 L C 2.011 178.940 176.870 0.098 0.000 1.115 13 L CA 0.681 55.559 54.840 0.063 0.000 0.820 13 L CB -0.355 41.735 42.059 0.052 0.000 0.944 13 L HN 0.395 nan 8.230 nan 0.000 0.452 14 F N 1.125 121.078 119.950 0.004 0.000 2.187 14 F HA -0.129 4.398 4.527 0.001 0.000 0.295 14 F C 2.260 178.135 175.800 0.125 0.000 1.091 14 F CA 1.314 59.350 58.000 0.059 0.000 1.308 14 F CB 0.122 39.110 39.000 -0.020 0.000 1.030 14 F HN -0.008 nan 8.300 nan 0.000 0.487 15 E N -0.034 120.210 120.200 0.075 0.000 2.418 15 E HA -0.144 4.206 4.350 0.000 0.000 0.197 15 E C 2.208 178.759 176.600 -0.083 0.000 1.026 15 E CA 0.926 57.330 56.400 0.006 0.000 0.862 15 E CB -0.150 29.641 29.700 0.152 0.000 0.799 15 E HN 0.520 nan 8.360 nan 0.000 0.518 16 S N 0.353 116.005 115.700 -0.080 0.000 2.402 16 S HA -0.115 4.355 4.470 0.000 0.000 0.229 16 S C 1.953 176.437 174.600 -0.194 0.000 1.021 16 S CA 0.773 58.917 58.200 -0.093 0.000 0.974 16 S CB -0.084 63.081 63.200 -0.059 0.000 0.800 16 S HN 0.184 nan 8.310 nan 0.000 0.484 17 M N -0.723 118.687 119.600 -0.317 0.000 2.466 17 M HA 0.250 4.730 4.480 0.000 0.000 0.265 17 M C -0.213 175.544 176.300 -0.905 0.000 1.122 17 M CA 0.729 55.683 55.300 -0.576 0.000 1.157 17 M CB 0.184 32.417 32.600 -0.612 0.000 1.352 17 M HN 0.261 nan 8.290 nan 0.000 0.464 18 Y N 1.061 121.088 120.300 -0.455 0.000 2.584 18 Y HA 0.345 4.896 4.550 0.000 0.000 0.358 18 Y C -2.339 173.386 175.900 -0.292 0.000 1.028 18 Y CA -2.682 55.174 58.100 -0.407 0.000 1.148 18 Y CB 0.028 38.127 38.460 -0.601 0.000 1.126 18 Y HN -0.023 nan 8.280 nan 0.000 0.658 19 P HA 0.044 nan 4.420 nan 0.000 0.269 19 P C 0.248 177.362 177.300 -0.310 0.000 1.209 19 P CA -0.064 62.865 63.100 -0.286 0.000 0.776 19 P CB 1.428 32.813 31.700 -0.525 0.000 0.876 20 K N 1.046 121.360 120.400 -0.143 0.000 2.362 20 K HA -0.157 4.163 4.320 0.000 0.000 0.200 20 K C 1.756 178.302 176.600 -0.091 0.000 1.046 20 K CA 1.388 57.643 56.287 -0.053 0.000 0.952 20 K CB -0.528 32.004 32.500 0.053 0.000 0.753 20 K HN 0.686 nan 8.250 nan 0.000 0.466 21 H N -0.816 118.213 119.070 -0.067 0.000 2.524 21 H HA 0.041 4.598 4.556 0.001 0.000 0.282 21 H C 1.558 176.691 175.328 -0.326 0.000 1.016 21 H CA 0.563 56.533 56.048 -0.129 0.000 1.270 21 H CB -0.310 29.397 29.762 -0.091 0.000 1.394 21 H HN 0.054 nan 8.280 nan 0.000 0.568 22 L N 0.273 121.177 121.223 -0.531 0.000 2.240 22 L HA 0.172 4.512 4.340 0.000 0.000 0.211 22 L C 1.478 178.247 176.870 -0.168 0.000 1.106 22 L CA 0.141 54.714 54.840 -0.444 0.000 0.793 22 L CB -0.474 41.365 42.059 -0.367 0.000 0.927 22 L HN 0.387 nan 8.230 nan 0.000 0.446 23 A N 0.774 123.536 122.820 -0.097 0.000 2.520 23 A HA 0.190 4.511 4.320 0.000 0.000 0.235 23 A C 0.356 177.950 177.584 0.017 0.000 1.065 23 A CA 0.130 52.158 52.037 -0.016 0.000 0.764 23 A CB 0.094 19.102 19.000 0.012 0.000 1.002 23 A HN 0.168 nan 8.150 nan 0.000 0.502 24 M N 0.703 120.325 119.600 0.036 0.000 2.283 24 M HA 0.226 4.707 4.480 0.000 0.000 0.314 24 M C 0.556 176.901 176.300 0.075 0.000 1.153 24 M CA -0.517 54.823 55.300 0.067 0.000 1.084 24 M CB 0.532 33.177 32.600 0.075 0.000 1.468 24 M HN 0.862 nan 8.290 nan 0.000 0.474 25 E N 1.102 121.352 120.200 0.083 0.000 2.820 25 E HA 0.035 4.385 4.350 0.000 0.000 0.251 25 E C 0.914 177.556 176.600 0.070 0.000 0.944 25 E CA 1.662 58.106 56.400 0.073 0.000 0.955 25 E CB -0.323 29.422 29.700 0.074 0.000 0.904 25 E HN 0.751 nan 8.360 nan 0.000 0.513 26 G N 3.671 112.498 108.800 0.046 0.000 2.162 26 G HA2 -0.334 3.627 3.960 0.000 0.000 0.260 26 G HA3 -0.334 3.627 3.960 0.000 0.000 0.260 26 G C 0.144 175.054 174.900 0.017 0.000 0.976 26 G CA 0.190 45.304 45.100 0.024 0.000 0.655 26 G HN 0.733 nan 8.290 nan 0.000 0.533 27 D N 0.498 120.935 120.400 0.061 0.000 2.362 27 D HA 0.455 5.096 4.640 0.000 0.000 0.242 27 D C 0.433 176.745 176.300 0.019 0.000 1.132 27 D CA -0.007 54.061 54.000 0.112 0.000 0.907 27 D CB 0.455 41.335 40.800 0.134 0.000 1.195 27 D HN 0.079 nan 8.370 nan 0.000 0.429 28 K N 3.505 123.921 120.400 0.026 0.000 2.473 28 K HA 0.338 4.658 4.320 0.000 0.000 0.246 28 K C -0.277 176.329 176.600 0.010 0.000 1.011 28 K CA -0.473 55.778 56.287 -0.061 0.000 0.984 28 K CB 0.412 32.773 32.500 -0.232 0.000 1.250 28 K HN 0.501 nan 8.250 nan 0.000 0.454 29 I N -2.605 117.950 120.570 -0.024 0.000 3.239 29 I HA 0.852 5.022 4.170 0.000 0.000 0.314 29 I C 0.233 176.239 176.117 -0.184 0.000 1.126 29 I CA -0.589 60.658 61.300 -0.087 0.000 0.973 29 I CB 2.363 40.345 38.000 -0.030 0.000 1.252 29 I HN 0.587 nan 8.210 nan 0.000 0.463 30 G N 1.678 110.205 108.800 -0.455 0.000 2.548 30 G HA2 -0.073 3.888 3.960 0.000 0.000 0.208 30 G HA3 -0.073 3.888 3.960 0.000 0.000 0.208 30 G C -1.253 173.393 174.900 -0.423 0.000 1.308 30 G CA -0.336 44.468 45.100 -0.493 0.000 0.924 30 G HN 0.983 nan 8.290 nan 0.000 0.540 31 L N 1.036 122.246 121.223 -0.021 0.000 2.477 31 L HA 0.461 4.801 4.340 0.000 0.000 0.272 31 L C 1.558 178.430 176.870 0.004 0.000 1.157 31 L CA 1.069 55.961 54.840 0.087 0.000 0.889 31 L CB 0.760 42.911 42.059 0.154 0.000 1.158 31 L HN 0.708 nan 8.230 nan 0.000 0.473 32 Q N 4.621 124.418 119.800 -0.005 0.000 2.471 32 Q HA 0.369 4.709 4.340 0.000 0.000 0.241 32 Q C -0.385 175.614 176.000 -0.003 0.000 0.886 32 Q CA 0.415 56.210 55.803 -0.013 0.000 0.953 32 Q CB 1.131 29.855 28.738 -0.023 0.000 1.108 32 Q HN 0.591 nan 8.270 nan 0.000 0.575 33 I N 0.127 120.700 120.570 0.004 0.000 2.571 33 I HA 0.459 4.630 4.170 0.000 0.000 0.289 33 I C -0.009 176.109 176.117 0.001 0.000 1.115 33 I CA -0.404 60.892 61.300 -0.006 0.000 1.045 33 I CB 2.176 40.162 38.000 -0.023 0.000 1.238 33 I HN 0.297 nan 8.210 nan 0.000 0.424 34 G N 4.590 113.389 108.800 -0.002 0.000 2.451 34 G HA2 0.281 4.241 3.960 0.000 0.000 0.208 34 G HA3 0.281 4.241 3.960 0.000 0.000 0.208 34 G C -1.232 173.670 174.900 0.002 0.000 1.248 34 G CA -0.170 44.928 45.100 -0.004 0.000 0.989 34 G HN 1.183 nan 8.290 nan 0.000 0.559 35 A N -1.559 121.252 122.820 -0.014 0.000 2.539 35 A HA 0.827 5.147 4.320 0.000 0.000 0.296 35 A C 0.329 177.853 177.584 -0.101 0.000 1.073 35 A CA -0.007 52.013 52.037 -0.029 0.000 0.700 35 A CB 1.425 20.416 19.000 -0.015 0.000 1.296 35 A HN 1.419 nan 8.150 nan 0.000 0.405 36 L N 0.397 121.477 121.223 -0.238 0.000 2.731 36 L HA 0.133 4.473 4.340 0.000 0.000 0.240 36 L C 0.592 177.157 176.870 -0.509 0.000 1.120 36 L CA -0.049 54.528 54.840 -0.438 0.000 0.913 36 L CB -0.046 41.623 42.059 -0.651 0.000 1.213 36 L HN 0.780 nan 8.230 nan 0.000 0.515 37 N N 2.213 120.726 118.700 -0.311 0.000 3.254 37 N HA 0.063 4.803 4.740 0.000 0.000 0.308 37 N C -0.442 175.052 175.510 -0.026 0.000 1.281 37 N CA -0.074 52.939 53.050 -0.062 0.000 1.212 37 N CB -0.254 38.310 38.487 0.129 0.000 1.478 37 N HN 0.395 nan 8.380 nan 0.000 0.548 38 K N -1.992 118.376 120.400 -0.054 0.000 2.546 38 K HA 0.522 4.842 4.320 0.000 0.000 0.264 38 K C -3.517 173.070 176.600 -0.021 0.000 0.937 38 K CA -1.899 54.373 56.287 -0.025 0.000 0.833 38 K CB 1.364 33.847 32.500 -0.029 0.000 1.378 38 K HN -0.185 nan 8.250 nan 0.000 0.432 39 P HA 0.026 nan 4.420 nan 0.000 0.263 39 P C -0.912 176.389 177.300 0.002 0.000 1.195 39 P CA -0.350 62.750 63.100 0.000 0.000 0.762 39 P CB 0.627 32.332 31.700 0.008 0.000 0.799 40 V N 5.974 125.888 119.914 -0.001 0.000 2.325 40 V HA 0.265 4.386 4.120 0.000 0.000 0.280 40 V C 1.250 177.350 176.094 0.010 0.000 1.016 40 V CA -0.274 62.031 62.300 0.008 0.000 0.818 40 V CB 1.125 32.942 31.823 -0.011 0.000 1.019 40 V HN 0.492 nan 8.190 nan 0.000 0.434 41 R N 1.582 122.107 120.500 0.041 0.000 2.210 41 R HA 0.225 4.565 4.340 0.000 0.000 0.203 41 R C -0.205 175.984 176.300 -0.185 0.000 1.010 41 R CA 0.571 56.656 56.100 -0.026 0.000 1.008 41 R CB 0.223 30.569 30.300 0.076 0.000 0.923 41 R HN 0.716 nan 8.270 nan 0.000 0.469 42 H N -1.288 117.826 119.070 0.073 0.000 2.974 42 H HA 0.393 4.949 4.556 0.000 0.000 0.366 42 H C -1.391 174.001 175.328 0.107 0.000 1.155 42 H CA -0.703 55.426 56.048 0.136 0.000 1.186 42 H CB 2.253 32.115 29.762 0.166 0.000 1.799 42 H HN -0.235 nan 8.280 nan 0.000 0.541 43 V N 2.647 122.717 119.914 0.259 0.000 2.823 43 V HA 0.379 4.499 4.120 0.000 0.000 0.312 43 V C -0.962 175.253 176.094 0.201 0.000 1.072 43 V CA -0.857 61.531 62.300 0.147 0.000 0.937 43 V CB 2.439 34.289 31.823 0.045 0.000 1.013 43 V HN 0.476 nan 8.190 nan 0.000 0.430 44 L N 4.642 125.928 121.223 0.106 0.000 2.333 44 L HA 0.641 4.981 4.340 0.000 0.000 0.280 44 L C -0.736 176.155 176.870 0.035 0.000 1.004 44 L CA -0.179 54.717 54.840 0.093 0.000 0.820 44 L CB 1.426 43.508 42.059 0.038 0.000 1.247 44 L HN 0.437 nan 8.230 nan 0.000 0.416 45 I N 4.829 125.424 120.570 0.042 0.000 2.331 45 I HA 0.650 4.821 4.170 0.000 0.000 0.292 45 I C 0.339 176.459 176.117 0.004 0.000 0.998 45 I CA -0.327 60.975 61.300 0.004 0.000 1.267 45 I CB 0.610 38.617 38.000 0.012 0.000 1.386 45 I HN 0.748 nan 8.210 nan 0.000 0.476 46 A N 5.294 128.107 122.820 -0.011 0.000 2.479 46 A HA 0.689 5.010 4.320 0.000 0.000 0.296 46 A C 0.129 177.697 177.584 -0.026 0.000 1.121 46 A CA -0.456 51.573 52.037 -0.014 0.000 0.743 46 A CB 1.799 20.793 19.000 -0.010 0.000 1.323 46 A HN 0.604 nan 8.150 nan 0.000 0.415 47 L N -0.161 121.036 121.223 -0.043 0.000 2.265 47 L HA 0.372 4.713 4.340 0.000 0.000 0.195 47 L C -0.289 176.524 176.870 -0.095 0.000 1.083 47 L CA 1.411 56.193 54.840 -0.097 0.000 0.798 47 L CB -0.007 41.994 42.059 -0.097 0.000 0.989 47 L HN 0.625 nan 8.230 nan 0.000 0.472 48 D N 0.194 120.583 120.400 -0.018 0.000 2.278 48 D HA 0.314 4.955 4.640 0.000 0.000 0.245 48 D C -0.792 175.515 176.300 0.013 0.000 1.052 48 D CA -0.266 53.754 54.000 0.034 0.000 0.834 48 D CB 2.471 43.294 40.800 0.038 0.000 1.194 48 D HN -0.127 nan 8.370 nan 0.000 0.481 49 V N 2.932 122.860 119.914 0.023 0.000 2.267 49 V HA 0.129 4.249 4.120 0.000 0.000 0.254 49 V C 0.982 177.085 176.094 0.014 0.000 1.144 49 V CA -0.232 62.075 62.300 0.012 0.000 0.992 49 V CB -0.120 31.709 31.823 0.011 0.000 1.199 49 V HN 0.602 nan 8.190 nan 0.000 0.493 50 T N -0.178 114.378 114.554 0.003 0.000 2.862 50 T HA 0.318 4.669 4.350 0.000 0.000 0.276 50 T C 1.042 175.738 174.700 -0.007 0.000 0.974 50 T CA -0.411 61.691 62.100 0.003 0.000 0.966 50 T CB 1.709 70.573 68.868 -0.007 0.000 1.072 50 T HN 0.508 nan 8.240 nan 0.000 0.538 51 E N -0.037 120.158 120.200 -0.008 0.000 2.106 51 E HA -0.158 4.192 4.350 0.000 0.000 0.192 51 E C 1.777 178.365 176.600 -0.021 0.000 0.984 51 E CA 1.065 57.454 56.400 -0.018 0.000 0.806 51 E CB -0.038 29.652 29.700 -0.016 0.000 0.750 51 E HN 0.733 nan 8.360 nan 0.000 0.458 52 E N -0.285 119.905 120.200 -0.017 0.000 2.153 52 E HA -0.138 4.212 4.350 0.000 0.000 0.194 52 E C 1.939 178.525 176.600 -0.022 0.000 0.988 52 E CA 0.758 57.147 56.400 -0.018 0.000 0.811 52 E CB 0.013 29.706 29.700 -0.011 0.000 0.746 52 E HN 0.105 nan 8.360 nan 0.000 0.466 53 V N 0.008 119.910 119.914 -0.020 0.000 2.427 53 V HA -0.199 3.921 4.120 0.000 0.000 0.248 53 V C 2.107 178.182 176.094 -0.032 0.000 1.051 53 V CA 1.213 63.500 62.300 -0.023 0.000 1.048 53 V CB -0.272 31.541 31.823 -0.016 0.000 0.666 53 V HN 0.151 nan 8.190 nan 0.000 0.456 54 V N 0.068 119.963 119.914 -0.031 0.000 2.358 54 V HA -0.222 3.898 4.120 0.000 0.000 0.246 54 V C 2.254 178.321 176.094 -0.045 0.000 1.047 54 V CA 1.975 64.252 62.300 -0.038 0.000 1.035 54 V CB -0.719 31.081 31.823 -0.038 0.000 0.658 54 V HN 0.529 nan 8.190 nan 0.000 0.452 55 D N -0.120 120.254 120.400 -0.042 0.000 2.149 55 D HA -0.201 4.439 4.640 0.000 0.000 0.198 55 D C 2.158 178.421 176.300 -0.061 0.000 0.990 55 D CA 1.441 55.412 54.000 -0.047 0.000 0.839 55 D CB -0.116 40.660 40.800 -0.039 0.000 0.948 55 D HN 0.599 nan 8.370 nan 0.000 0.460 56 E N 0.274 120.437 120.200 -0.062 0.000 2.106 56 E HA -0.110 4.241 4.350 0.000 0.000 0.192 56 E C 1.951 178.481 176.600 -0.116 0.000 0.984 56 E CA 0.830 57.181 56.400 -0.083 0.000 0.806 56 E CB 0.064 29.723 29.700 -0.067 0.000 0.750 56 E HN 0.166 nan 8.360 nan 0.000 0.458 57 A N 0.831 123.595 122.820 -0.094 0.000 1.969 57 A HA -0.112 4.209 4.320 0.000 0.000 0.218 57 A C 2.058 179.574 177.584 -0.114 0.000 1.169 57 A CA 0.923 52.900 52.037 -0.101 0.000 0.635 57 A CB -0.427 18.537 19.000 -0.060 0.000 0.810 57 A HN 0.300 nan 8.150 nan 0.000 0.445 58 I N -0.789 119.724 120.570 -0.095 0.000 2.439 58 I HA -0.180 3.990 4.170 0.000 0.000 0.251 58 I C 2.220 178.268 176.117 -0.115 0.000 1.139 58 I CA 0.770 62.016 61.300 -0.091 0.000 1.438 58 I CB -0.251 37.709 38.000 -0.067 0.000 1.085 58 I HN 0.280 nan 8.210 nan 0.000 0.427 59 Q N 0.426 120.151 119.800 -0.125 0.000 2.435 59 Q HA 0.048 4.388 4.340 0.000 0.000 0.207 59 Q C 2.110 177.988 176.000 -0.203 0.000 0.956 59 Q CA 0.964 56.685 55.803 -0.137 0.000 0.917 59 Q CB 0.320 28.990 28.738 -0.113 0.000 0.997 59 Q HN 0.559 nan 8.270 nan 0.000 0.497 60 L N -1.681 119.379 121.223 -0.271 0.000 2.515 60 L HA 0.204 4.544 4.340 0.000 0.000 0.223 60 L C 1.042 177.592 176.870 -0.534 0.000 1.079 60 L CA 0.535 55.109 54.840 -0.443 0.000 0.857 60 L CB 0.286 41.997 42.059 -0.580 0.000 1.050 60 L HN 0.273 nan 8.230 nan 0.000 0.476 61 G N 0.804 109.411 108.800 -0.322 0.000 2.142 61 G HA2 -0.193 3.767 3.960 0.000 0.000 0.225 61 G HA3 -0.193 3.767 3.960 0.000 0.000 0.225 61 G C 0.176 175.011 174.900 -0.108 0.000 1.015 61 G CA -0.031 44.929 45.100 -0.232 0.000 0.716 61 G HN 0.425 nan 8.290 nan 0.000 0.508 62 A N 0.448 123.214 122.820 -0.089 0.000 2.276 62 A HA 0.645 4.965 4.320 0.000 0.000 0.300 62 A C 0.962 178.550 177.584 0.006 0.000 1.235 62 A CA 0.214 52.265 52.037 0.023 0.000 0.867 62 A CB 0.313 19.322 19.000 0.015 0.000 1.137 62 A HN 0.955 nan 8.150 nan 0.000 0.527 63 N N 1.695 120.410 118.700 0.026 0.000 2.238 63 N HA 0.198 4.938 4.740 0.000 0.000 0.222 63 N C -0.863 174.644 175.510 -0.006 0.000 1.133 63 N CA -0.080 52.971 53.050 0.002 0.000 0.854 63 N CB 0.592 39.080 38.487 0.001 0.000 1.041 63 N HN 0.183 nan 8.380 nan 0.000 0.510 64 V N 1.134 121.048 119.914 0.000 0.000 2.697 64 V HA 0.405 4.525 4.120 0.000 0.000 0.300 64 V C -0.789 175.300 176.094 -0.009 0.000 1.115 64 V CA -0.730 61.562 62.300 -0.014 0.000 0.912 64 V CB 2.161 33.960 31.823 -0.041 0.000 1.024 64 V HN 0.054 nan 8.190 nan 0.000 0.431 65 I N 5.427 125.993 120.570 -0.007 0.000 2.362 65 I HA 0.506 4.677 4.170 0.000 0.000 0.289 65 I C -0.527 175.585 176.117 -0.008 0.000 0.994 65 I CA -0.473 60.823 61.300 -0.007 0.000 1.158 65 I CB 1.880 39.878 38.000 -0.004 0.000 1.315 65 I HN 0.438 nan 8.210 nan 0.000 0.451 66 I N 6.069 126.609 120.570 -0.050 0.000 2.297 66 I HA 0.472 4.642 4.170 0.000 0.000 0.291 66 I C 0.302 176.393 176.117 -0.044 0.000 1.033 66 I CA -0.117 61.134 61.300 -0.081 0.000 1.253 66 I CB 1.205 39.018 38.000 -0.311 0.000 1.396 66 I HN 0.615 nan 8.210 nan 0.000 0.476 67 A N 4.301 127.124 122.820 0.005 0.000 2.355 67 A HA 0.407 4.727 4.320 0.000 0.000 0.324 67 A C 0.217 177.834 177.584 0.054 0.000 1.117 67 A CA -0.460 51.585 52.037 0.013 0.000 0.785 67 A CB 0.959 19.965 19.000 0.010 0.000 1.254 67 A HN 0.778 nan 8.150 nan 0.000 0.453 68 H N 0.745 119.761 119.070 -0.091 0.000 2.355 68 H HA 0.084 4.640 4.556 0.000 0.000 0.303 68 H C 0.163 175.469 175.328 -0.037 0.000 1.061 68 H CA 1.763 57.766 56.048 -0.075 0.000 1.368 68 H CB -0.153 29.492 29.762 -0.196 0.000 1.412 68 H HN 0.785 nan 8.280 nan 0.000 0.523 69 H N 1.066 120.056 119.070 -0.133 0.000 2.562 69 H HA 0.244 4.800 4.556 0.000 0.000 0.314 69 H C -2.190 173.018 175.328 -0.199 0.000 1.079 69 H CA -2.628 53.201 56.048 -0.366 0.000 1.349 69 H CB 1.020 30.603 29.762 -0.298 0.000 1.432 69 H HN 0.309 nan 8.280 nan 0.000 0.479 70 P HA -0.125 nan 4.420 nan 0.000 0.265 70 P C 0.578 177.924 177.300 0.077 0.000 1.193 70 P CA -0.015 63.110 63.100 0.042 0.000 0.765 70 P CB 0.779 32.572 31.700 0.156 0.000 0.823 71 L N 4.963 126.231 121.223 0.075 0.000 2.072 71 L HA 0.073 4.414 4.340 0.000 0.000 0.205 71 L C 0.713 177.706 176.870 0.205 0.000 1.079 71 L CA 1.611 56.523 54.840 0.121 0.000 0.752 71 L CB -0.299 41.797 42.059 0.063 0.000 0.906 71 L HN 0.268 nan 8.230 nan 0.000 0.436 72 I N -0.156 120.502 120.570 0.147 0.000 2.312 72 I HA 0.087 4.257 4.170 0.000 0.000 0.290 72 I C 0.189 176.391 176.117 0.142 0.000 1.008 72 I CA -0.199 61.200 61.300 0.165 0.000 1.226 72 I CB 1.143 39.191 38.000 0.080 0.000 1.371 72 I HN 0.131 nan 8.210 nan 0.000 0.468 73 F N 5.374 125.328 119.950 0.006 0.000 2.482 73 F HA 0.280 4.808 4.527 0.000 0.000 0.278 73 F C 1.076 176.867 175.800 -0.015 0.000 0.969 73 F CA 0.130 58.116 58.000 -0.024 0.000 1.223 73 F CB 0.411 39.374 39.000 -0.061 0.000 1.140 73 F HN 0.315 nan 8.300 nan 0.000 0.672 74 N N 2.749 121.515 118.700 0.111 0.000 2.513 74 N HA 0.176 4.916 4.740 0.000 0.000 0.268 74 N C -2.536 172.967 175.510 -0.011 0.000 1.180 74 N CA -1.074 51.984 53.050 0.013 0.000 0.948 74 N CB 0.160 38.674 38.487 0.044 0.000 1.083 74 N HN 0.027 nan 8.380 nan 0.000 0.455 75 P HA 0.096 nan 4.420 nan 0.000 0.268 75 P C -0.122 177.179 177.300 0.003 0.000 1.205 75 P CA -0.041 63.044 63.100 -0.025 0.000 0.771 75 P CB 0.583 32.260 31.700 -0.039 0.000 0.858 76 L N 3.621 124.854 121.223 0.016 0.000 2.418 76 L HA 0.134 4.475 4.340 0.000 0.000 0.274 76 L C 1.497 178.360 176.870 -0.011 0.000 1.135 76 L CA 0.146 54.998 54.840 0.020 0.000 0.870 76 L CB 0.157 42.233 42.059 0.027 0.000 1.154 76 L HN 0.411 nan 8.230 nan 0.000 0.462 77 K N 2.633 123.020 120.400 -0.022 0.000 2.361 77 K HA 0.299 4.620 4.320 0.000 0.000 0.196 77 K C 0.319 176.878 176.600 -0.069 0.000 1.039 77 K CA 0.264 56.531 56.287 -0.032 0.000 1.001 77 K CB 0.509 32.996 32.500 -0.021 0.000 0.795 77 K HN 0.750 nan 8.250 nan 0.000 0.495 78 A N 0.834 123.582 122.820 -0.121 0.000 2.597 78 A HA 0.535 4.855 4.320 0.000 0.000 0.292 78 A C -1.611 175.813 177.584 -0.267 0.000 1.057 78 A CA -0.773 51.115 52.037 -0.248 0.000 0.674 78 A CB 1.016 19.723 19.000 -0.488 0.000 1.278 78 A HN 0.089 nan 8.150 nan 0.000 0.416 79 I N 2.037 122.451 120.570 -0.260 0.000 2.464 79 I HA 0.264 4.435 4.170 0.000 0.000 0.277 79 I C -0.792 175.271 176.117 -0.091 0.000 1.040 79 I CA -0.179 61.027 61.300 -0.157 0.000 1.153 79 I CB 1.007 38.957 38.000 -0.084 0.000 1.274 79 I HN 0.684 nan 8.210 nan 0.000 0.469 80 H N 3.994 123.081 119.070 0.028 0.000 2.820 80 H HA 0.114 4.671 4.556 0.001 0.000 0.278 80 H C 1.274 176.608 175.328 0.009 0.000 1.142 80 H CA -0.424 55.638 56.048 0.022 0.000 1.346 80 H CB 1.036 30.821 29.762 0.037 0.000 1.438 80 H HN 0.601 nan 8.280 nan 0.000 0.473 81 T N -1.193 113.435 114.554 0.124 0.000 3.118 81 T HA -0.141 4.209 4.350 0.000 0.000 0.260 81 T C 1.441 176.166 174.700 0.042 0.000 1.139 81 T CA 0.666 62.797 62.100 0.052 0.000 1.085 81 T CB 0.135 69.019 68.868 0.026 0.000 0.934 81 T HN 0.425 nan 8.240 nan 0.000 0.518 82 D N 1.278 121.708 120.400 0.051 0.000 2.323 82 D HA 0.079 4.719 4.640 0.000 0.000 0.209 82 D C 0.509 176.827 176.300 0.031 0.000 0.973 82 D CA 0.526 54.538 54.000 0.020 0.000 0.874 82 D CB 0.137 40.928 40.800 -0.014 0.000 0.930 82 D HN 0.483 nan 8.370 nan 0.000 0.521 83 K N -0.591 119.849 120.400 0.067 0.000 2.156 83 K HA 0.570 4.891 4.320 0.000 0.000 0.250 83 K C 0.819 177.466 176.600 0.079 0.000 0.955 83 K CA -0.339 55.995 56.287 0.080 0.000 0.855 83 K CB 1.826 34.404 32.500 0.129 0.000 1.101 83 K HN -0.198 nan 8.250 nan 0.000 0.434 84 A N 1.477 124.342 122.820 0.075 0.000 1.917 84 A HA -0.250 4.071 4.320 0.000 0.000 0.219 84 A C 1.971 179.615 177.584 0.100 0.000 1.182 84 A CA 1.719 53.796 52.037 0.068 0.000 0.633 84 A CB -0.735 18.299 19.000 0.057 0.000 0.819 84 A HN 0.843 nan 8.150 nan 0.000 0.448 85 Y N 0.583 120.884 120.300 0.003 0.000 2.200 85 Y HA 0.025 4.575 4.550 0.000 0.000 0.290 85 Y C 2.475 178.376 175.900 0.002 0.000 1.137 85 Y CA 1.345 59.444 58.100 -0.001 0.000 1.163 85 Y CB -0.836 37.625 38.460 0.000 0.000 0.988 85 Y HN 0.210 nan 8.280 nan 0.000 0.518 86 G N -0.058 108.724 108.800 -0.030 0.000 2.422 86 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 86 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 86 G C 1.675 176.507 174.900 -0.112 0.000 1.140 86 G CA 0.672 45.703 45.100 -0.114 0.000 0.775 86 G HN 0.368 nan 8.290 nan 0.000 0.545 87 K N -0.250 120.114 120.400 -0.059 0.000 2.211 87 K HA 0.103 4.424 4.320 0.000 0.000 0.203 87 K C 2.280 178.832 176.600 -0.079 0.000 1.050 87 K CA 0.484 56.741 56.287 -0.050 0.000 0.945 87 K CB -0.113 32.376 32.500 -0.019 0.000 0.732 87 K HN 0.357 nan 8.250 nan 0.000 0.451 88 I N 0.694 121.192 120.570 -0.121 0.000 2.233 88 I HA -0.242 3.929 4.170 0.000 0.000 0.243 88 I C 2.133 178.159 176.117 -0.151 0.000 1.093 88 I CA 1.109 62.335 61.300 -0.124 0.000 1.380 88 I CB -0.195 37.727 38.000 -0.131 0.000 1.067 88 I HN 0.071 nan 8.210 nan 0.000 0.413 89 I N 0.731 121.159 120.570 -0.237 0.000 2.208 89 I HA -0.311 3.859 4.170 0.000 0.000 0.245 89 I C 2.645 178.690 176.117 -0.120 0.000 1.097 89 I CA 1.567 62.747 61.300 -0.199 0.000 1.363 89 I CB -0.416 37.423 38.000 -0.269 0.000 1.051 89 I HN 0.326 nan 8.210 nan 0.000 0.413 90 E N 1.594 121.731 120.200 -0.105 0.000 2.051 90 E HA -0.306 4.044 4.350 0.000 0.000 0.192 90 E C 2.235 178.802 176.600 -0.055 0.000 0.991 90 E CA 1.496 57.857 56.400 -0.066 0.000 0.799 90 E CB -0.001 29.669 29.700 -0.050 0.000 0.748 90 E HN 0.331 nan 8.360 nan 0.000 0.449 91 K N -0.007 120.358 120.400 -0.058 0.000 2.057 91 K HA -0.151 4.169 4.320 0.000 0.000 0.207 91 K C 2.144 178.716 176.600 -0.047 0.000 1.049 91 K CA 1.652 57.910 56.287 -0.048 0.000 0.931 91 K CB -0.191 32.282 32.500 -0.046 0.000 0.714 91 K HN 0.243 nan 8.250 nan 0.000 0.440 92 C N 0.546 119.812 119.300 -0.055 0.000 2.432 92 C HA -0.043 4.417 4.460 0.000 0.000 0.277 92 C C 2.507 177.472 174.990 -0.041 0.000 1.249 92 C CA 0.449 59.438 59.018 -0.048 0.000 1.725 92 C CB -0.676 27.032 27.740 -0.054 0.000 2.028 92 C HN 0.508 nan 8.230 nan 0.000 0.477 93 I N 0.673 121.216 120.570 -0.045 0.000 2.202 93 I HA -0.202 3.969 4.170 0.000 0.000 0.242 93 I C 2.519 178.619 176.117 -0.029 0.000 1.091 93 I CA 1.532 62.810 61.300 -0.036 0.000 1.368 93 I CB -0.509 37.469 38.000 -0.037 0.000 1.058 93 I HN 0.394 nan 8.210 nan 0.000 0.410 94 K N 0.517 120.899 120.400 -0.030 0.000 2.209 94 K HA -0.111 4.209 4.320 0.000 0.000 0.204 94 K C 1.041 177.626 176.600 -0.024 0.000 1.048 94 K CA 0.939 57.210 56.287 -0.025 0.000 0.940 94 K CB -0.133 32.352 32.500 -0.025 0.000 0.729 94 K HN 0.370 nan 8.250 nan 0.000 0.451 95 N N 1.296 119.979 118.700 -0.028 0.000 2.251 95 N HA -0.024 4.716 4.740 0.000 0.000 0.217 95 N C -0.926 174.569 175.510 -0.025 0.000 1.124 95 N CA 0.267 53.301 53.050 -0.027 0.000 0.843 95 N CB 0.671 39.139 38.487 -0.032 0.000 1.024 95 N HN 0.031 nan 8.380 nan 0.000 0.501 96 D N 0.893 121.280 120.400 -0.023 0.000 2.701 96 D HA -0.187 4.453 4.640 0.000 0.000 0.235 96 D C -0.231 176.057 176.300 -0.021 0.000 1.155 96 D CA 0.797 54.785 54.000 -0.020 0.000 0.649 96 D CB -1.422 39.368 40.800 -0.016 0.000 1.050 96 D HN 0.454 nan 8.370 nan 0.000 0.425 97 I N 0.178 120.734 120.570 -0.023 0.000 2.321 97 I HA 0.416 4.586 4.170 0.000 0.000 0.291 97 I C 0.904 177.011 176.117 -0.018 0.000 0.998 97 I CA -0.763 60.524 61.300 -0.022 0.000 1.227 97 I CB 1.454 39.438 38.000 -0.026 0.000 1.368 97 I HN 0.059 nan 8.210 nan 0.000 0.466 98 A N 8.053 130.865 122.820 -0.014 0.000 2.363 98 A HA 0.660 4.980 4.320 0.000 0.000 0.270 98 A C -0.408 177.183 177.584 0.013 0.000 1.121 98 A CA -0.299 51.736 52.037 -0.003 0.000 0.800 98 A CB 0.405 19.398 19.000 -0.011 0.000 1.052 98 A HN 0.548 nan 8.150 nan 0.000 0.493 99 I N 2.379 122.965 120.570 0.028 0.000 2.410 99 I HA 0.239 4.409 4.170 0.000 0.000 0.286 99 I C -0.988 175.180 176.117 0.085 0.000 1.009 99 I CA -0.294 61.029 61.300 0.037 0.000 1.111 99 I CB 1.029 39.033 38.000 0.007 0.000 1.262 99 I HN 0.736 nan 8.210 nan 0.000 0.443 100 Y N 5.716 125.985 120.300 -0.052 0.000 2.364 100 Y HA 0.739 5.289 4.550 0.000 0.000 0.340 100 Y C -0.322 175.550 175.900 -0.046 0.000 0.975 100 Y CA -0.761 57.308 58.100 -0.051 0.000 1.089 100 Y CB 1.784 40.189 38.460 -0.092 0.000 1.192 100 Y HN 0.646 nan 8.280 nan 0.000 0.454 101 A N 4.406 126.962 122.820 -0.440 0.000 2.292 101 A HA 0.805 5.126 4.320 0.000 0.000 0.319 101 A C -0.868 176.551 177.584 -0.275 0.000 1.206 101 A CA -0.225 51.668 52.037 -0.239 0.000 0.835 101 A CB 0.236 19.164 19.000 -0.121 0.000 1.164 101 A HN 1.150 nan 8.150 nan 0.000 0.505 102 A N 2.300 125.135 122.820 0.026 0.000 2.842 102 A HA 0.501 4.821 4.320 0.000 0.000 0.339 102 A C 0.277 178.032 177.584 0.284 0.000 1.177 102 A CA -0.339 51.833 52.037 0.225 0.000 0.797 102 A CB -0.355 18.900 19.000 0.425 0.000 1.094 102 A HN 1.088 nan 8.150 nan 0.000 0.474 103 H N 1.470 120.582 119.070 0.071 0.000 2.599 103 H HA -0.045 4.511 4.556 0.001 0.000 0.330 103 H C 2.222 177.601 175.328 0.086 0.000 1.312 103 H CA 1.546 57.583 56.048 -0.018 0.000 1.985 103 H CB 0.426 30.184 29.762 -0.007 0.000 1.570 103 H HN 0.579 nan 8.280 nan 0.000 0.647 104 T N -0.620 113.810 114.554 -0.207 0.000 2.929 104 T HA -0.186 4.164 4.350 0.000 0.000 0.271 104 T C 1.412 176.119 174.700 0.012 0.000 1.085 104 T CA 1.494 63.495 62.100 -0.165 0.000 1.125 104 T CB -0.936 67.838 68.868 -0.156 0.000 0.874 104 T HN 0.650 nan 8.240 nan 0.000 0.494 105 N N 1.207 119.942 118.700 0.058 0.000 2.289 105 N HA -0.069 4.672 4.740 0.000 0.000 0.184 105 N C 1.494 177.112 175.510 0.179 0.000 1.016 105 N CA 0.823 53.920 53.050 0.078 0.000 0.872 105 N CB -0.469 38.059 38.487 0.068 0.000 0.973 105 N HN 0.303 nan 8.380 nan 0.000 0.433 106 V N 0.704 120.720 119.914 0.170 0.000 3.052 106 V HA -0.068 4.053 4.120 0.000 0.000 0.254 106 V C 1.568 177.746 176.094 0.141 0.000 1.100 106 V CA 1.104 63.447 62.300 0.073 0.000 1.112 106 V CB -0.226 31.526 31.823 -0.118 0.000 0.738 106 V HN 0.319 nan 8.190 nan 0.000 0.469 107 D N 0.292 120.794 120.400 0.171 0.000 2.137 107 D HA -0.069 4.571 4.640 0.000 0.000 0.202 107 D C 2.124 178.473 176.300 0.081 0.000 0.970 107 D CA 1.170 55.244 54.000 0.123 0.000 0.837 107 D CB 0.367 41.225 40.800 0.096 0.000 0.981 107 D HN 0.348 nan 8.370 nan 0.000 0.475 108 V N 1.643 121.601 119.914 0.074 0.000 2.446 108 V HA 0.010 4.130 4.120 0.000 0.000 0.244 108 V C 1.312 177.442 176.094 0.061 0.000 1.039 108 V CA 0.593 62.924 62.300 0.052 0.000 1.045 108 V CB -0.475 31.365 31.823 0.027 0.000 0.681 108 V HN 0.090 nan 8.190 nan 0.000 0.459 109 A N 0.910 123.786 122.820 0.093 0.000 2.445 109 A HA 0.192 4.512 4.320 0.000 0.000 0.242 109 A C 0.530 178.133 177.584 0.032 0.000 1.075 109 A CA -0.022 52.039 52.037 0.039 0.000 0.777 109 A CB -0.056 18.944 19.000 -0.001 0.000 1.013 109 A HN 0.406 nan 8.150 nan 0.000 0.493 110 K N 1.071 121.452 120.400 -0.030 0.000 2.489 110 K HA 0.279 4.600 4.320 0.000 0.000 0.278 110 K C 1.141 177.717 176.600 -0.041 0.000 1.000 110 K CA 1.090 57.364 56.287 -0.023 0.000 1.012 110 K CB -0.118 32.362 32.500 -0.033 0.000 0.903 110 K HN 1.677 nan 8.250 nan 0.000 0.485 111 G N 2.451 111.259 108.800 0.013 0.000 2.176 111 G HA2 -0.244 3.717 3.960 0.000 0.000 0.253 111 G HA3 -0.244 3.717 3.960 0.000 0.000 0.253 111 G C 0.431 175.411 174.900 0.133 0.000 0.979 111 G CA 0.117 45.241 45.100 0.041 0.000 0.641 111 G HN 0.971 nan 8.290 nan 0.000 0.530 112 G N -0.753 108.150 108.800 0.172 0.000 2.508 112 G HA2 0.521 4.481 3.960 0.000 0.000 0.278 112 G HA3 0.521 4.481 3.960 0.000 0.000 0.278 112 G C 1.408 176.355 174.900 0.078 0.000 1.389 112 G CA 0.574 45.803 45.100 0.214 0.000 1.050 112 G HN 0.752 nan 8.290 nan 0.000 0.522 113 V N 0.861 120.782 119.914 0.012 0.000 2.250 113 V HA -0.283 3.837 4.120 0.000 0.000 0.253 113 V C 2.684 178.786 176.094 0.013 0.000 1.065 113 V CA 2.320 64.602 62.300 -0.031 0.000 1.039 113 V CB -0.474 31.308 31.823 -0.068 0.000 0.647 113 V HN 0.625 nan 8.190 nan 0.000 0.446 114 N N -0.496 118.224 118.700 0.034 0.000 2.331 114 N HA -0.113 4.627 4.740 0.000 0.000 0.180 114 N C 1.528 177.061 175.510 0.039 0.000 1.019 114 N CA 1.250 54.323 53.050 0.038 0.000 0.881 114 N CB -0.277 38.234 38.487 0.039 0.000 0.972 114 N HN 0.539 nan 8.380 nan 0.000 0.435 115 D N 1.102 121.527 120.400 0.042 0.000 2.103 115 D HA -0.003 4.638 4.640 0.000 0.000 0.199 115 D C 2.212 178.535 176.300 0.038 0.000 0.978 115 D CA 0.369 54.393 54.000 0.040 0.000 0.829 115 D CB -0.112 40.712 40.800 0.040 0.000 0.981 115 D HN 0.178 nan 8.370 nan 0.000 0.464 116 L N 0.469 121.713 121.223 0.035 0.000 2.079 116 L HA -0.171 4.170 4.340 0.000 0.000 0.210 116 L C 2.522 179.406 176.870 0.023 0.000 1.081 116 L CA 0.770 55.627 54.840 0.027 0.000 0.752 116 L CB -0.288 41.782 42.059 0.019 0.000 0.896 116 L HN 0.028 nan 8.230 nan 0.000 0.433 117 L N -1.089 120.149 121.223 0.024 0.000 2.131 117 L HA -0.076 4.264 4.340 0.000 0.000 0.206 117 L C 2.823 179.720 176.870 0.044 0.000 1.087 117 L CA 0.794 55.649 54.840 0.025 0.000 0.767 117 L CB -0.622 41.452 42.059 0.025 0.000 0.917 117 L HN 0.193 nan 8.230 nan 0.000 0.441 118 A N 0.300 123.151 122.820 0.051 0.000 1.877 118 A HA -0.221 4.100 4.320 0.000 0.000 0.216 118 A C 2.150 179.775 177.584 0.069 0.000 1.186 118 A CA 1.674 53.750 52.037 0.065 0.000 0.620 118 A CB -0.428 18.605 19.000 0.054 0.000 0.822 118 A HN 0.429 nan 8.150 nan 0.000 0.443 119 E N -0.137 120.095 120.200 0.053 0.000 2.038 119 E HA -0.148 4.202 4.350 0.000 0.000 0.195 119 E C 2.325 178.957 176.600 0.054 0.000 1.000 119 E CA 1.087 57.518 56.400 0.051 0.000 0.803 119 E CB -0.370 29.353 29.700 0.038 0.000 0.750 119 E HN 0.605 nan 8.360 nan 0.000 0.448 120 A N 1.181 124.024 122.820 0.037 0.000 1.948 120 A HA -0.185 4.135 4.320 0.000 0.000 0.220 120 A C 2.151 179.749 177.584 0.023 0.000 1.177 120 A CA 1.273 53.319 52.037 0.015 0.000 0.636 120 A CB -0.628 18.367 19.000 -0.008 0.000 0.815 120 A HN 0.167 nan 8.150 nan 0.000 0.449 121 L N -1.482 119.785 121.223 0.072 0.000 2.492 121 L HA 0.140 4.480 4.340 0.000 0.000 0.223 121 L C 1.647 178.700 176.870 0.306 0.000 1.132 121 L CA 0.517 55.468 54.840 0.184 0.000 0.850 121 L CB -0.352 41.836 42.059 0.214 0.000 0.966 121 L HN 0.615 nan 8.230 nan 0.000 0.454 122 G N 0.779 109.687 108.800 0.179 0.000 2.160 122 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 122 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 122 G C 0.131 175.105 174.900 0.123 0.000 1.022 122 G CA -0.279 44.909 45.100 0.146 0.000 0.741 122 G HN 0.200 nan 8.290 nan 0.000 0.508 123 L N -0.283 121.011 121.223 0.119 0.000 2.349 123 L HA 0.456 4.796 4.340 0.000 0.000 0.275 123 L C 0.821 177.741 176.870 0.084 0.000 1.115 123 L CA -0.142 54.756 54.840 0.097 0.000 0.820 123 L CB 0.971 43.078 42.059 0.080 0.000 1.135 123 L HN 0.322 nan 8.230 nan 0.000 0.445 124 Q N 1.397 121.258 119.800 0.102 0.000 2.297 124 Q HA 0.314 4.654 4.340 0.000 0.000 0.268 124 Q C -0.419 175.665 176.000 0.140 0.000 1.045 124 Q CA -0.819 55.045 55.803 0.103 0.000 0.861 124 Q CB 1.555 30.349 28.738 0.093 0.000 1.344 124 Q HN 0.538 nan 8.270 nan 0.000 0.452 125 N N 0.265 119.029 118.700 0.108 0.000 2.705 125 N HA -0.182 4.558 4.740 0.000 0.000 0.255 125 N C -0.977 174.597 175.510 0.106 0.000 1.008 125 N CA 0.510 53.630 53.050 0.118 0.000 0.742 125 N CB -1.062 37.527 38.487 0.169 0.000 0.906 125 N HN 0.668 nan 8.380 nan 0.000 0.541 126 T N -2.173 112.417 114.554 0.059 0.000 2.899 126 T HA 0.444 4.794 4.350 0.000 0.000 0.295 126 T C 0.116 174.828 174.700 0.021 0.000 1.033 126 T CA -0.353 61.763 62.100 0.027 0.000 1.084 126 T CB 2.151 71.032 68.868 0.023 0.000 0.979 126 T HN 0.171 nan 8.240 nan 0.000 0.532 127 E N 0.648 120.849 120.200 0.002 0.000 2.369 127 E HA 0.493 4.843 4.350 0.000 0.000 0.270 127 E C -0.781 175.817 176.600 -0.003 0.000 0.909 127 E CA -1.188 55.213 56.400 0.003 0.000 0.775 127 E CB 2.449 32.147 29.700 -0.004 0.000 1.270 127 E HN 0.461 nan 8.360 nan 0.000 0.445 128 V N 2.496 122.412 119.914 0.003 0.000 2.763 128 V HA -0.096 4.024 4.120 0.000 0.000 0.306 128 V C 1.088 177.172 176.094 -0.016 0.000 1.059 128 V CA 0.559 62.858 62.300 -0.001 0.000 1.138 128 V CB 0.707 32.537 31.823 0.011 0.000 0.940 128 V HN 0.641 nan 8.190 nan 0.000 0.489 129 L N 5.452 126.654 121.223 -0.036 0.000 2.071 129 L HA 0.389 4.729 4.340 0.000 0.000 0.201 129 L C 1.117 177.953 176.870 -0.057 0.000 1.076 129 L CA 1.843 56.651 54.840 -0.053 0.000 0.755 129 L CB -0.150 41.869 42.059 -0.066 0.000 0.915 129 L HN 0.715 nan 8.230 nan 0.000 0.445 130 A N 0.206 122.956 122.820 -0.117 0.000 2.363 130 A HA 0.689 5.010 4.320 0.000 0.000 0.296 130 A C -2.611 174.934 177.584 -0.064 0.000 1.237 130 A CA -1.430 50.539 52.037 -0.112 0.000 0.773 130 A CB 0.146 18.925 19.000 -0.367 0.000 1.153 130 A HN 0.128 nan 8.150 nan 0.000 0.473 131 P HA 0.165 nan 4.420 nan 0.000 0.267 131 P C 0.880 178.213 177.300 0.054 0.000 1.205 131 P CA 0.460 63.581 63.100 0.034 0.000 0.765 131 P CB 1.045 32.769 31.700 0.041 0.000 0.828 132 T N -0.550 114.056 114.554 0.086 0.000 2.993 132 T HA 0.191 4.541 4.350 0.000 0.000 0.260 132 T C -0.371 174.451 174.700 0.204 0.000 0.939 132 T CA -0.001 62.173 62.100 0.124 0.000 0.886 132 T CB -0.145 68.790 68.868 0.112 0.000 1.209 132 T HN 0.295 nan 8.240 nan 0.000 0.518 133 Y N 1.061 121.388 120.300 0.044 0.000 2.479 133 Y HA 0.661 5.211 4.550 0.001 0.000 0.338 133 Y C -1.825 174.105 175.900 0.050 0.000 1.055 133 Y CA -1.210 56.924 58.100 0.057 0.000 1.023 133 Y CB 1.885 40.393 38.460 0.080 0.000 1.287 133 Y HN 0.328 nan 8.280 nan 0.000 0.447 134 A N 4.957 127.421 122.820 -0.593 0.000 2.446 134 A HA 0.494 4.815 4.320 0.000 0.000 0.282 134 A C -1.183 176.002 177.584 -0.665 0.000 1.102 134 A CA -0.746 51.035 52.037 -0.426 0.000 0.737 134 A CB 0.945 19.830 19.000 -0.193 0.000 1.212 134 A HN 0.772 nan 8.150 nan 0.000 0.434 135 E N 2.001 121.888 120.200 -0.521 0.000 2.452 135 E HA 0.134 4.484 4.350 0.000 0.000 0.261 135 E C -0.039 176.450 176.600 -0.185 0.000 0.987 135 E CA 0.427 56.636 56.400 -0.318 0.000 0.926 135 E CB 0.383 30.076 29.700 -0.012 0.000 0.934 135 E HN 0.608 nan 8.360 nan 0.000 0.452 136 E N 3.711 123.828 120.200 -0.139 0.000 2.360 136 E HA 0.073 4.423 4.350 0.000 0.000 0.269 136 E C -0.242 176.336 176.600 -0.036 0.000 1.022 136 E CA -0.070 56.285 56.400 -0.074 0.000 0.887 136 E CB 0.668 30.339 29.700 -0.048 0.000 0.990 136 E HN 0.421 nan 8.360 nan 0.000 0.426 137 M N 2.386 121.974 119.600 -0.020 0.000 2.423 137 M HA 0.384 4.864 4.480 0.000 0.000 0.335 137 M C -0.309 176.003 176.300 0.021 0.000 1.177 137 M CA -0.754 54.547 55.300 0.001 0.000 1.038 137 M CB 1.319 33.918 32.600 -0.001 0.000 1.641 137 M HN 0.206 nan 8.290 nan 0.000 0.455 138 K N 1.594 122.015 120.400 0.034 0.000 2.426 138 K HA 0.519 4.839 4.320 0.000 0.000 0.251 138 K C -1.026 175.618 176.600 0.074 0.000 0.941 138 K CA -0.906 55.419 56.287 0.064 0.000 0.808 138 K CB 2.229 34.769 32.500 0.066 0.000 1.265 138 K HN 0.334 nan 8.250 nan 0.000 0.432 139 K N 1.333 121.803 120.400 0.117 0.000 2.263 139 K HA 0.335 4.656 4.320 0.000 0.000 0.272 139 K C -0.987 175.724 176.600 0.184 0.000 1.033 139 K CA -0.530 55.821 56.287 0.106 0.000 0.884 139 K CB 0.940 33.464 32.500 0.039 0.000 1.107 139 K HN 0.313 nan 8.250 nan 0.000 0.460 140 V N 5.158 125.146 119.914 0.123 0.000 2.407 140 V HA 0.371 4.491 4.120 0.000 0.000 0.278 140 V C -0.473 175.687 176.094 0.109 0.000 1.037 140 V CA -0.887 61.498 62.300 0.140 0.000 0.900 140 V CB 1.492 33.358 31.823 0.072 0.000 0.983 140 V HN 0.456 nan 8.190 nan 0.000 0.459 141 V N 5.953 125.958 119.914 0.152 0.000 2.409 141 V HA 0.539 4.659 4.120 0.000 0.000 0.291 141 V C -0.207 175.824 176.094 -0.106 0.000 1.020 141 V CA -0.518 61.781 62.300 -0.001 0.000 0.848 141 V CB 1.854 33.728 31.823 0.085 0.000 0.990 141 V HN 0.603 nan 8.190 nan 0.000 0.430 142 V N 6.033 125.797 119.914 -0.249 0.000 2.769 142 V HA 0.678 4.798 4.120 0.000 0.000 0.312 142 V C -1.361 174.492 176.094 -0.401 0.000 1.061 142 V CA -0.577 61.621 62.300 -0.170 0.000 0.931 142 V CB 2.151 33.967 31.823 -0.011 0.000 1.010 142 V HN 0.678 nan 8.190 nan 0.000 0.433 143 F N 4.992 125.031 119.950 0.149 0.000 2.426 143 F HA 0.760 5.287 4.527 0.000 0.000 0.348 143 F C -0.060 175.888 175.800 0.248 0.000 1.124 143 F CA -0.657 57.438 58.000 0.159 0.000 1.008 143 F CB 1.910 40.995 39.000 0.142 0.000 1.139 143 F HN 0.220 nan 8.300 nan 0.000 0.452 144 V N 3.906 123.986 119.914 0.276 0.000 2.841 144 V HA 0.476 4.596 4.120 0.000 0.000 0.310 144 V C -2.343 173.761 176.094 0.016 0.000 1.090 144 V CA -2.206 60.166 62.300 0.119 0.000 0.930 144 V CB 2.359 34.183 31.823 0.003 0.000 1.014 144 V HN 0.464 nan 8.190 nan 0.000 0.425 145 P HA 0.112 nan 4.420 nan 0.000 0.269 145 P C 1.026 178.315 177.300 -0.020 0.000 1.209 145 P CA 0.160 63.246 63.100 -0.024 0.000 0.776 145 P CB 1.182 32.848 31.700 -0.057 0.000 0.876 146 V N 2.221 122.136 119.914 0.001 0.000 2.546 146 V HA -0.257 3.864 4.120 0.000 0.000 0.254 146 V C 2.659 178.723 176.094 -0.050 0.000 1.076 146 V CA 2.782 65.070 62.300 -0.020 0.000 1.087 146 V CB -2.062 29.754 31.823 -0.011 0.000 0.674 146 V HN 0.726 nan 8.190 nan 0.000 0.470 147 T N -2.633 111.892 114.554 -0.048 0.000 2.833 147 T HA -0.229 4.121 4.350 0.000 0.000 0.269 147 T C 1.543 176.064 174.700 -0.299 0.000 1.054 147 T CA 1.603 63.620 62.100 -0.138 0.000 1.135 147 T CB -0.384 68.432 68.868 -0.086 0.000 0.869 147 T HN 0.642 nan 8.240 nan 0.000 0.466 148 H N -0.259 118.723 119.070 -0.148 0.000 2.755 148 H HA 0.600 5.156 4.556 0.000 0.000 0.273 148 H C 2.350 177.590 175.328 -0.146 0.000 1.055 148 H CA 0.231 56.175 56.048 -0.172 0.000 1.191 148 H CB 0.313 29.907 29.762 -0.281 0.000 1.536 148 H HN 0.497 nan 8.280 nan 0.000 0.529 149 A N 1.468 124.264 122.820 -0.040 0.000 1.865 149 A HA -0.238 4.082 4.320 0.000 0.000 0.217 149 A C 2.276 179.840 177.584 -0.034 0.000 1.191 149 A CA 2.085 54.099 52.037 -0.038 0.000 0.623 149 A CB -0.221 18.754 19.000 -0.042 0.000 0.826 149 A HN 0.293 nan 8.150 nan 0.000 0.444 150 E N 0.044 120.216 120.200 -0.046 0.000 2.110 150 E HA -0.211 4.139 4.350 0.000 0.000 0.193 150 E C 1.929 178.517 176.600 -0.020 0.000 0.988 150 E CA 1.745 58.124 56.400 -0.036 0.000 0.804 150 E CB -0.285 29.386 29.700 -0.048 0.000 0.745 150 E HN 0.721 nan 8.360 nan 0.000 0.458 151 E N -0.709 119.476 120.200 -0.025 0.000 2.106 151 E HA -0.132 4.218 4.350 0.000 0.000 0.192 151 E C 1.894 178.503 176.600 0.015 0.000 0.984 151 E CA 1.281 57.679 56.400 -0.002 0.000 0.806 151 E CB 0.116 29.820 29.700 0.007 0.000 0.750 151 E HN 0.210 nan 8.360 nan 0.000 0.458 152 V N 0.997 120.919 119.914 0.012 0.000 2.453 152 V HA -0.183 3.937 4.120 0.000 0.000 0.247 152 V C 2.330 178.433 176.094 0.015 0.000 1.048 152 V CA 1.708 64.019 62.300 0.018 0.000 1.049 152 V CB -0.449 31.391 31.823 0.029 0.000 0.672 152 V HN 0.237 nan 8.190 nan 0.000 0.457 153 R N 0.199 120.706 120.500 0.013 0.000 2.081 153 R HA -0.182 4.159 4.340 0.000 0.000 0.235 153 R C 2.426 178.761 176.300 0.060 0.000 1.131 153 R CA 1.607 57.722 56.100 0.026 0.000 0.960 153 R CB -0.343 29.971 30.300 0.023 0.000 0.856 153 R HN 0.432 nan 8.270 nan 0.000 0.436 154 K N 0.725 121.163 120.400 0.064 0.000 2.057 154 K HA -0.109 4.211 4.320 0.000 0.000 0.207 154 K C 2.079 178.725 176.600 0.077 0.000 1.049 154 K CA 1.359 57.708 56.287 0.104 0.000 0.931 154 K CB -0.070 32.467 32.500 0.062 0.000 0.714 154 K HN 0.157 nan 8.250 nan 0.000 0.440 155 A N 1.298 124.138 122.820 0.034 0.000 1.902 155 A HA -0.118 4.202 4.320 0.000 0.000 0.217 155 A C 2.112 179.685 177.584 -0.019 0.000 1.181 155 A CA 1.193 53.235 52.037 0.009 0.000 0.623 155 A CB -0.561 18.443 19.000 0.006 0.000 0.818 155 A HN 0.306 nan 8.150 nan 0.000 0.443 156 L N -0.815 120.394 121.223 -0.023 0.000 2.017 156 L HA -0.122 4.218 4.340 0.000 0.000 0.208 156 L C 2.860 179.668 176.870 -0.105 0.000 1.073 156 L CA 1.158 55.968 54.840 -0.051 0.000 0.745 156 L CB -0.820 41.218 42.059 -0.034 0.000 0.894 156 L HN 0.502 nan 8.230 nan 0.000 0.432 157 G N -0.386 108.328 108.800 -0.144 0.000 2.453 157 G HA2 -0.261 3.699 3.960 0.000 0.000 0.215 157 G HA3 -0.261 3.699 3.960 0.000 0.000 0.215 157 G C 1.085 175.649 174.900 -0.560 0.000 1.201 157 G CA 0.870 45.669 45.100 -0.502 0.000 0.784 157 G HN 0.281 nan 8.290 nan 0.000 0.545 158 D N 1.098 121.377 120.400 -0.201 0.000 2.158 158 D HA -0.077 4.563 4.640 0.000 0.000 0.197 158 D C 2.592 178.838 176.300 -0.090 0.000 0.995 158 D CA 1.273 55.245 54.000 -0.047 0.000 0.846 158 D CB -0.372 40.457 40.800 0.049 0.000 0.941 158 D HN 0.333 nan 8.370 nan 0.000 0.456 159 A N -0.726 122.037 122.820 -0.094 0.000 2.235 159 A HA 0.397 4.717 4.320 0.000 0.000 0.208 159 A C 1.777 179.305 177.584 -0.092 0.000 1.172 159 A CA 1.173 53.164 52.037 -0.077 0.000 0.786 159 A CB -0.228 18.737 19.000 -0.059 0.000 0.804 159 A HN 0.288 nan 8.150 nan 0.000 0.479 160 G N -2.400 106.316 108.800 -0.139 0.000 2.159 160 G HA2 0.125 4.086 3.960 0.000 0.000 0.227 160 G HA3 0.125 4.086 3.960 0.000 0.000 0.227 160 G C 0.355 175.218 174.900 -0.063 0.000 0.986 160 G CA 0.147 45.174 45.100 -0.123 0.000 0.651 160 G HN 1.545 nan 8.290 nan 0.000 0.523 161 A N -0.066 122.707 122.820 -0.078 0.000 2.354 161 A HA 0.758 5.078 4.320 0.000 0.000 0.269 161 A C 1.834 179.404 177.584 -0.022 0.000 1.109 161 A CA 1.240 53.257 52.037 -0.035 0.000 0.800 161 A CB 0.406 19.382 19.000 -0.040 0.000 1.045 161 A HN 2.287 nan 8.150 nan 0.000 0.489 162 G N 0.630 109.445 108.800 0.025 0.000 2.147 162 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 162 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 162 G C 0.145 175.104 174.900 0.098 0.000 1.005 162 G CA 0.555 45.684 45.100 0.048 0.000 0.713 162 G HN 1.315 nan 8.290 nan 0.000 0.515 163 H N 0.321 119.391 119.070 0.001 0.000 2.741 163 H HA 0.535 5.091 4.556 0.000 0.000 0.261 163 H C -0.642 174.707 175.328 0.035 0.000 1.365 163 H CA -0.592 55.469 56.048 0.021 0.000 1.266 163 H CB 0.056 29.814 29.762 -0.006 0.000 1.485 163 H HN 0.107 nan 8.280 nan 0.000 0.529 164 I N 3.938 124.414 120.570 -0.155 0.000 2.447 164 I HA 0.245 4.415 4.170 0.000 0.000 0.287 164 I C 1.122 177.162 176.117 -0.129 0.000 1.023 164 I CA 0.247 61.475 61.300 -0.120 0.000 1.083 164 I CB 0.991 38.980 38.000 -0.019 0.000 1.245 164 I HN 0.887 nan 8.210 nan 0.000 0.434 165 G N 7.138 115.841 108.800 -0.161 0.000 2.528 165 G HA2 -0.307 3.653 3.960 0.000 0.000 0.262 165 G HA3 -0.307 3.653 3.960 0.000 0.000 0.262 165 G C 0.418 175.176 174.900 -0.237 0.000 1.200 165 G CA 0.109 45.133 45.100 -0.128 0.000 0.951 165 G HN 0.550 nan 8.290 nan 0.000 0.566 166 N N 0.657 119.185 118.700 -0.285 0.000 2.362 166 N HA 0.284 5.024 4.740 0.000 0.000 0.204 166 N C -0.447 174.741 175.510 -0.536 0.000 1.166 166 N CA 0.481 53.285 53.050 -0.409 0.000 0.831 166 N CB -0.063 38.159 38.487 -0.441 0.000 1.008 166 N HN 0.465 nan 8.380 nan 0.000 0.472 167 Y N -0.694 119.561 120.300 -0.075 0.000 2.409 167 Y HA 0.449 4.999 4.550 0.000 0.000 0.343 167 Y C 0.722 176.632 175.900 0.017 0.000 0.973 167 Y CA -1.128 56.967 58.100 -0.008 0.000 1.064 167 Y CB 1.500 39.958 38.460 -0.004 0.000 1.207 167 Y HN -0.145 nan 8.280 nan 0.000 0.452 168 S N -0.175 115.713 115.700 0.314 0.000 2.798 168 S HA 0.449 4.919 4.470 0.000 0.000 0.312 168 S C -0.632 174.178 174.600 0.350 0.000 1.122 168 S CA -0.691 57.738 58.200 0.381 0.000 0.949 168 S CB 0.724 64.230 63.200 0.509 0.000 1.235 168 S HN 0.881 nan 8.310 nan 0.000 0.552 169 H N -1.964 117.184 119.070 0.130 0.000 2.731 169 H HA -0.149 4.407 4.556 0.001 0.000 0.305 169 H C -0.218 175.149 175.328 0.065 0.000 1.132 169 H CA 0.421 56.516 56.048 0.078 0.000 1.148 169 H CB -2.621 27.176 29.762 0.058 0.000 1.379 169 H HN 0.659 nan 8.280 nan 0.000 0.398 170 C N 1.397 120.778 119.300 0.134 0.000 2.629 170 C HA 0.501 4.961 4.460 0.000 0.000 0.410 170 C C 1.210 176.244 174.990 0.074 0.000 1.339 170 C CA 0.524 59.597 59.018 0.091 0.000 1.810 170 C CB -0.496 27.283 27.740 0.065 0.000 2.549 170 C HN 0.699 nan 8.230 nan 0.000 0.589 171 T N 0.908 115.510 114.554 0.080 0.000 2.821 171 T HA 0.706 5.056 4.350 0.000 0.000 0.306 171 T C -1.157 173.627 174.700 0.140 0.000 1.313 171 T CA -0.538 61.611 62.100 0.082 0.000 1.012 171 T CB 1.519 70.414 68.868 0.045 0.000 1.298 171 T HN 0.458 nan 8.240 nan 0.000 0.502 172 F N 0.950 120.884 119.950 -0.027 0.000 2.561 172 F HA 0.727 5.254 4.527 0.001 0.000 0.313 172 F C -1.063 174.717 175.800 -0.033 0.000 1.126 172 F CA -0.271 57.711 58.000 -0.031 0.000 0.918 172 F CB 2.250 41.227 39.000 -0.038 0.000 1.199 172 F HN 0.789 nan 8.300 nan 0.000 0.444 173 S N 3.144 118.355 115.700 -0.815 0.000 2.521 173 S HA 0.749 5.219 4.470 0.000 0.000 0.295 173 S C -1.163 172.986 174.600 -0.751 0.000 1.098 173 S CA -0.772 57.088 58.200 -0.567 0.000 0.999 173 S CB 1.716 64.738 63.200 -0.296 0.000 1.034 173 S HN 0.744 nan 8.310 nan 0.000 0.483 174 S N 1.759 117.226 115.700 -0.388 0.000 2.569 174 S HA 0.629 5.099 4.470 0.000 0.000 0.280 174 S C -1.172 173.393 174.600 -0.059 0.000 1.111 174 S CA -1.059 57.019 58.200 -0.203 0.000 0.887 174 S CB 1.449 64.634 63.200 -0.024 0.000 1.095 174 S HN 0.621 nan 8.310 nan 0.000 0.476 175 E N 0.092 120.279 120.200 -0.021 0.000 2.242 175 E HA 0.687 5.037 4.350 0.000 0.000 0.275 175 E C 0.233 176.869 176.600 0.061 0.000 1.002 175 E CA -0.792 55.622 56.400 0.022 0.000 0.841 175 E CB 1.663 31.370 29.700 0.011 0.000 1.109 175 E HN 0.890 nan 8.360 nan 0.000 0.394 176 G N 0.557 109.410 108.800 0.088 0.000 2.634 176 G HA2 0.364 4.325 3.960 0.000 0.000 0.309 176 G HA3 0.364 4.325 3.960 0.000 0.000 0.309 176 G C -1.217 173.744 174.900 0.102 0.000 1.299 176 G CA -0.462 44.696 45.100 0.098 0.000 0.798 176 G HN 0.352 nan 8.290 nan 0.000 0.490 177 T N -0.281 114.330 114.554 0.094 0.000 2.824 177 T HA 0.667 5.017 4.350 0.000 0.000 0.282 177 T C 0.157 174.907 174.700 0.084 0.000 0.993 177 T CA 0.106 62.258 62.100 0.086 0.000 0.967 177 T CB 1.479 70.382 68.868 0.060 0.000 0.960 177 T HN 0.975 nan 8.240 nan 0.000 0.441 178 G N 1.806 110.667 108.800 0.102 0.000 2.388 178 G HA2 0.633 4.593 3.960 0.000 0.000 0.330 178 G HA3 0.633 4.593 3.960 0.000 0.000 0.330 178 G C -0.216 174.762 174.900 0.131 0.000 1.142 178 G CA -0.638 44.514 45.100 0.087 0.000 0.908 178 G HN 0.766 nan 8.290 nan 0.000 0.473 179 T N -1.283 113.332 114.554 0.101 0.000 2.932 179 T HA 0.832 5.182 4.350 0.000 0.000 0.289 179 T C -0.642 174.171 174.700 0.188 0.000 1.039 179 T CA -0.813 61.326 62.100 0.064 0.000 1.024 179 T CB 1.663 70.524 68.868 -0.012 0.000 1.090 179 T HN 1.222 nan 8.240 nan 0.000 0.496 180 F N -1.448 118.483 119.950 -0.032 0.000 2.703 180 F HA 0.701 5.228 4.527 0.000 0.000 0.308 180 F C -2.089 173.692 175.800 -0.032 0.000 1.126 180 F CA -1.475 56.502 58.000 -0.039 0.000 0.959 180 F CB 1.121 40.094 39.000 -0.045 0.000 1.297 180 F HN 0.441 nan 8.300 nan 0.000 0.441 181 V N 3.336 123.313 119.914 0.105 0.000 2.340 181 V HA 0.403 4.523 4.120 0.000 0.000 0.277 181 V C -2.142 174.017 176.094 0.109 0.000 1.017 181 V CA -1.504 60.809 62.300 0.021 0.000 0.820 181 V CB 1.235 33.052 31.823 -0.009 0.000 1.028 181 V HN 0.682 nan 8.190 nan 0.000 0.436 182 P HA 0.140 nan 4.420 nan 0.000 0.266 182 P C -0.652 176.684 177.300 0.059 0.000 1.195 182 P CA 0.102 63.286 63.100 0.139 0.000 0.768 182 P CB 0.937 32.728 31.700 0.151 0.000 0.838 183 Q N 0.593 120.416 119.800 0.038 0.000 2.333 183 Q HA 0.194 4.535 4.340 0.000 0.000 0.266 183 Q C 0.024 176.030 176.000 0.010 0.000 1.053 183 Q CA -0.990 54.824 55.803 0.018 0.000 0.890 183 Q CB 1.064 29.809 28.738 0.011 0.000 1.337 183 Q HN 0.524 nan 8.270 nan 0.000 0.474 184 E N 0.598 120.801 120.200 0.005 0.000 3.072 184 E HA 0.041 4.391 4.350 0.000 0.000 0.241 184 E C 0.141 176.741 176.600 0.001 0.000 0.962 184 E CA 0.988 57.389 56.400 0.002 0.000 0.955 184 E CB -0.285 29.415 29.700 -0.000 0.000 0.899 184 E HN 0.702 nan 8.360 nan 0.000 0.547 195 Q N 0.478 120.254 119.800 -0.040 0.000 2.369 195 Q HA 0.451 4.792 4.340 0.000 0.000 0.247 195 Q C -0.230 175.702 176.000 -0.114 0.000 1.083 195 Q CA -0.738 55.026 55.803 -0.064 0.000 0.905 195 Q CB 1.825 30.531 28.738 -0.053 0.000 1.305 195 Q HN 0.293 nan 8.270 nan 0.000 0.465 196 L N 3.716 124.867 121.223 -0.120 0.000 2.456 196 L HA 0.117 4.457 4.340 0.000 0.000 0.277 196 L C -0.379 176.334 176.870 -0.261 0.000 1.124 196 L CA 0.403 55.139 54.840 -0.173 0.000 0.880 196 L CB 0.295 42.285 42.059 -0.116 0.000 1.192 196 L HN 0.541 nan 8.230 nan 0.000 0.463 197 E N 5.390 125.295 120.200 -0.492 0.000 2.232 197 E HA 0.503 4.853 4.350 0.000 0.000 0.265 197 E C -0.834 175.457 176.600 -0.515 0.000 1.001 197 E CA -0.770 55.256 56.400 -0.624 0.000 0.870 197 E CB 1.699 30.681 29.700 -1.197 0.000 1.175 197 E HN 0.551 nan 8.360 nan 0.000 0.407 198 R N 0.047 120.370 120.500 -0.294 0.000 2.548 198 R HA 0.507 4.847 4.340 0.000 0.000 0.280 198 R C -2.002 174.315 176.300 0.027 0.000 1.061 198 R CA -0.461 55.581 56.100 -0.096 0.000 0.915 198 R CB 1.380 31.642 30.300 -0.063 0.000 1.210 198 R HN 0.298 nan 8.270 nan 0.000 0.442 199 V N 3.435 123.425 119.914 0.127 0.000 2.686 199 V HA 0.275 4.395 4.120 0.000 0.000 0.306 199 V C -0.588 175.591 176.094 0.142 0.000 1.065 199 V CA -0.891 61.512 62.300 0.171 0.000 0.894 199 V CB 2.120 34.123 31.823 0.300 0.000 1.004 199 V HN 0.836 nan 8.190 nan 0.000 0.424 200 E N 3.457 123.724 120.200 0.112 0.000 2.384 200 E HA 0.416 4.767 4.350 0.000 0.000 0.266 200 E C -0.488 176.183 176.600 0.118 0.000 1.012 200 E CA 0.127 56.586 56.400 0.097 0.000 0.901 200 E CB 1.021 30.763 29.700 0.070 0.000 0.967 200 E HN 0.611 nan 8.360 nan 0.000 0.435 201 E N 0.817 121.092 120.200 0.125 0.000 2.449 201 E HA 0.406 4.756 4.350 0.000 0.000 0.278 201 E C -1.483 175.196 176.600 0.132 0.000 0.992 201 E CA -0.828 55.662 56.400 0.150 0.000 0.807 201 E CB 2.207 32.042 29.700 0.225 0.000 1.350 201 E HN 0.133 nan 8.360 nan 0.000 0.462 202 V N 1.506 121.493 119.914 0.122 0.000 2.459 202 V HA 0.407 4.527 4.120 0.000 0.000 0.295 202 V C -0.285 175.848 176.094 0.067 0.000 1.029 202 V CA -0.609 61.728 62.300 0.062 0.000 0.874 202 V CB 1.583 33.407 31.823 0.002 0.000 0.985 202 V HN 0.476 nan 8.190 nan 0.000 0.438 203 R N 4.896 125.406 120.500 0.016 0.000 2.215 203 R HA 0.566 4.906 4.340 0.000 0.000 0.337 203 R C -1.086 175.124 176.300 -0.150 0.000 1.010 203 R CA -0.370 55.657 56.100 -0.122 0.000 0.871 203 R CB 0.518 30.832 30.300 0.024 0.000 1.134 203 R HN 0.677 nan 8.270 nan 0.000 0.477 204 I N 4.682 125.136 120.570 -0.193 0.000 2.336 204 I HA 0.206 4.377 4.170 0.000 0.000 0.292 204 I C 0.146 176.210 176.117 -0.089 0.000 0.991 204 I CA -0.463 60.769 61.300 -0.113 0.000 1.227 204 I CB 1.632 39.586 38.000 -0.077 0.000 1.366 204 I HN 0.580 nan 8.210 nan 0.000 0.466 205 E N 4.192 124.392 120.200 -0.001 0.000 2.256 205 E HA 0.764 5.114 4.350 0.000 0.000 0.267 205 E C -1.026 175.601 176.600 0.044 0.000 0.892 205 E CA -0.758 55.655 56.400 0.022 0.000 0.775 205 E CB 2.708 32.431 29.700 0.039 0.000 1.207 205 E HN 0.410 nan 8.360 nan 0.000 0.420 206 T N 1.878 116.450 114.554 0.030 0.000 2.942 206 T HA 0.322 4.673 4.350 0.000 0.000 0.327 206 T C -1.434 173.282 174.700 0.026 0.000 1.360 206 T CA -0.685 61.433 62.100 0.029 0.000 1.055 206 T CB 1.260 70.140 68.868 0.019 0.000 1.261 206 T HN 0.610 nan 8.240 nan 0.000 0.485 207 I N 5.384 125.968 120.570 0.022 0.000 2.499 207 I HA 0.739 4.909 4.170 0.000 0.000 0.296 207 I C -0.617 175.515 176.117 0.025 0.000 0.992 207 I CA -0.891 60.422 61.300 0.022 0.000 1.297 207 I CB 0.540 38.547 38.000 0.012 0.000 1.410 207 I HN 0.689 nan 8.210 nan 0.000 0.507 208 I N 4.984 125.571 120.570 0.027 0.000 2.894 208 I HA 0.644 4.815 4.170 0.000 0.000 0.302 208 I C -2.879 173.253 176.117 0.025 0.000 1.188 208 I CA -2.389 58.926 61.300 0.026 0.000 1.014 208 I CB 2.204 40.215 38.000 0.019 0.000 1.242 208 I HN 0.248 nan 8.210 nan 0.000 0.430 209 P HA 0.228 nan 4.420 nan 0.000 0.285 209 P C 0.542 177.849 177.300 0.012 0.000 1.259 209 P CA -0.272 62.842 63.100 0.022 0.000 0.794 209 P CB 1.725 33.450 31.700 0.042 0.000 0.940 210 A N 3.570 126.390 122.820 -0.000 0.000 1.958 210 A HA -0.259 4.061 4.320 0.000 0.000 0.221 210 A C 2.207 179.780 177.584 -0.019 0.000 1.178 210 A CA 2.735 54.768 52.037 -0.007 0.000 0.642 210 A CB -1.807 17.183 19.000 -0.017 0.000 0.816 210 A HN 0.660 nan 8.150 nan 0.000 0.453 211 S N -0.511 115.165 115.700 -0.040 0.000 2.419 211 S HA -0.007 4.463 4.470 0.000 0.000 0.233 211 S C 1.570 176.172 174.600 0.003 0.000 1.016 211 S CA 1.357 59.531 58.200 -0.043 0.000 0.974 211 S CB -0.505 62.657 63.200 -0.063 0.000 0.786 211 S HN 0.473 nan 8.310 nan 0.000 0.492 212 L N 0.781 122.008 121.223 0.008 0.000 2.591 212 L HA 0.161 4.502 4.340 0.000 0.000 0.228 212 L C 2.745 179.613 176.870 -0.003 0.000 1.133 212 L CA 0.253 55.096 54.840 0.005 0.000 0.880 212 L CB -0.430 41.631 42.059 0.004 0.000 1.033 212 L HN 0.461 nan 8.230 nan 0.000 0.450 213 Q N 1.010 120.811 119.800 0.002 0.000 2.014 213 Q HA -0.305 4.035 4.340 0.000 0.000 0.207 213 Q C 2.291 178.287 176.000 -0.008 0.000 0.993 213 Q CA 2.169 57.974 55.803 0.004 0.000 0.850 213 Q CB -0.005 28.745 28.738 0.021 0.000 0.916 213 Q HN 0.370 nan 8.270 nan 0.000 0.417 214 R N 0.420 120.920 120.500 0.000 0.000 2.094 214 R HA -0.222 4.118 4.340 0.000 0.000 0.239 214 R C 2.443 178.732 176.300 -0.019 0.000 1.137 214 R CA 2.167 58.265 56.100 -0.003 0.000 0.943 214 R CB -0.252 30.053 30.300 0.008 0.000 0.850 214 R HN 0.178 nan 8.270 nan 0.000 0.433 215 K N -0.147 120.243 120.400 -0.016 0.000 2.026 215 K HA -0.115 4.205 4.320 0.000 0.000 0.208 215 K C 1.862 178.438 176.600 -0.039 0.000 1.048 215 K CA 1.755 58.028 56.287 -0.023 0.000 0.929 215 K CB -0.027 32.463 32.500 -0.017 0.000 0.713 215 K HN 0.112 nan 8.250 nan 0.000 0.439 216 V N 1.690 121.577 119.914 -0.045 0.000 2.358 216 V HA -0.236 3.884 4.120 0.000 0.000 0.246 216 V C 2.361 178.395 176.094 -0.100 0.000 1.047 216 V CA 1.240 63.503 62.300 -0.062 0.000 1.035 216 V CB -0.363 31.429 31.823 -0.051 0.000 0.658 216 V HN 0.348 nan 8.190 nan 0.000 0.452 217 I N 0.267 120.763 120.570 -0.124 0.000 2.252 217 I HA -0.209 3.961 4.170 0.000 0.000 0.245 217 I C 2.400 178.410 176.117 -0.178 0.000 1.102 217 I CA 1.671 62.833 61.300 -0.229 0.000 1.385 217 I CB -1.204 36.657 38.000 -0.232 0.000 1.064 217 I HN 0.381 nan 8.210 nan 0.000 0.414 218 K N 1.231 121.573 120.400 -0.098 0.000 2.057 218 K HA -0.148 4.173 4.320 0.000 0.000 0.207 218 K C 2.195 178.762 176.600 -0.055 0.000 1.049 218 K CA 1.612 57.861 56.287 -0.063 0.000 0.931 218 K CB 0.002 32.481 32.500 -0.034 0.000 0.714 218 K HN 0.222 nan 8.250 nan 0.000 0.440 219 A N 1.437 124.225 122.820 -0.053 0.000 1.898 219 A HA -0.172 4.148 4.320 0.000 0.000 0.216 219 A C 2.156 179.717 177.584 -0.038 0.000 1.181 219 A CA 1.586 53.600 52.037 -0.038 0.000 0.620 219 A CB -0.526 18.453 19.000 -0.036 0.000 0.819 219 A HN 0.516 nan 8.150 nan 0.000 0.442 220 M N -0.337 119.222 119.600 -0.069 0.000 2.067 220 M HA -0.142 4.338 4.480 0.000 0.000 0.260 220 M C 1.987 178.266 176.300 -0.036 0.000 1.069 220 M CA 2.067 57.326 55.300 -0.068 0.000 1.117 220 M CB -0.248 32.261 32.600 -0.150 0.000 1.334 220 M HN 0.216 nan 8.290 nan 0.000 0.407 221 V N 0.503 120.367 119.914 -0.083 0.000 2.343 221 V HA -0.273 3.847 4.120 0.000 0.000 0.247 221 V C 2.285 178.391 176.094 0.021 0.000 1.051 221 V CA 2.330 64.606 62.300 -0.040 0.000 1.036 221 V CB -1.139 30.646 31.823 -0.064 0.000 0.654 221 V HN 0.606 nan 8.190 nan 0.000 0.451 222 T N 0.473 115.029 114.554 0.004 0.000 2.708 222 T HA -0.173 4.178 4.350 0.000 0.000 0.266 222 T C 2.022 176.735 174.700 0.022 0.000 1.037 222 T CA 1.665 63.773 62.100 0.013 0.000 1.146 222 T CB -0.443 68.427 68.868 0.003 0.000 0.865 222 T HN 0.574 nan 8.240 nan 0.000 0.435 223 A N 0.979 123.814 122.820 0.025 0.000 1.969 223 A HA -0.050 4.270 4.320 0.000 0.000 0.218 223 A C 1.245 178.833 177.584 0.007 0.000 1.169 223 A CA 0.595 52.648 52.037 0.027 0.000 0.635 223 A CB -0.690 18.326 19.000 0.028 0.000 0.810 223 A HN 0.572 nan 8.150 nan 0.000 0.445 224 H N 0.884 119.909 119.070 -0.074 0.000 2.886 224 H HA 0.092 4.648 4.556 0.001 0.000 0.329 224 H C -1.535 173.668 175.328 -0.210 0.000 1.044 224 H CA -0.995 54.970 56.048 -0.138 0.000 1.456 224 H CB 1.246 30.954 29.762 -0.089 0.000 1.464 224 H HN 0.149 nan 8.280 nan 0.000 0.573 225 P HA -0.111 nan 4.420 nan 0.000 0.226 225 P C -0.188 177.077 177.300 -0.057 0.000 1.153 225 P CA 0.902 63.683 63.100 -0.532 0.000 0.777 225 P CB 0.226 31.258 31.700 -1.114 0.000 0.794 226 Y N 0.432 120.804 120.300 0.119 0.000 2.316 226 Y HA 0.210 4.760 4.550 0.000 0.000 0.324 226 Y C 2.017 177.970 175.900 0.088 0.000 1.267 226 Y CA -1.160 57.021 58.100 0.136 0.000 1.311 226 Y CB 0.278 38.857 38.460 0.198 0.000 1.267 226 Y HN -0.119 nan 8.280 nan 0.000 0.516 227 E N 0.169 120.490 120.200 0.201 0.000 2.099 227 E HA -0.028 4.322 4.350 0.000 0.000 0.191 227 E C -0.204 176.435 176.600 0.065 0.000 0.962 227 E CA 0.438 56.894 56.400 0.093 0.000 0.826 227 E CB 0.223 29.949 29.700 0.044 0.000 0.788 227 E HN 0.540 nan 8.360 nan 0.000 0.461 228 E N 2.026 122.246 120.200 0.034 0.000 2.046 228 E HA 0.204 4.554 4.350 0.000 0.000 0.279 228 E C -0.656 175.962 176.600 0.031 0.000 0.989 228 E CA -0.261 56.142 56.400 0.005 0.000 0.798 228 E CB 1.360 31.029 29.700 -0.051 0.000 1.086 228 E HN -0.160 nan 8.360 nan 0.000 0.399 229 V N 2.106 122.042 119.914 0.036 0.000 2.427 229 V HA 0.521 4.641 4.120 0.000 0.000 0.286 229 V C 0.205 176.354 176.094 0.092 0.000 1.034 229 V CA -0.866 61.424 62.300 -0.016 0.000 0.893 229 V CB 1.430 33.157 31.823 -0.159 0.000 0.982 229 V HN 0.802 nan 8.190 nan 0.000 0.452 230 A N 5.964 128.844 122.820 0.098 0.000 2.252 230 A HA 0.810 5.130 4.320 0.000 0.000 0.309 230 A C -0.805 176.992 177.584 0.355 0.000 1.285 230 A CA -0.322 51.797 52.037 0.136 0.000 0.900 230 A CB 0.067 19.109 19.000 0.069 0.000 1.157 230 A HN 1.112 nan 8.150 nan 0.000 0.536 231 Y N -0.113 120.273 120.300 0.143 0.000 2.597 231 Y HA 0.772 5.323 4.550 0.001 0.000 0.340 231 Y C -1.335 174.631 175.900 0.110 0.000 1.097 231 Y CA -1.707 56.478 58.100 0.142 0.000 1.037 231 Y CB 1.278 39.757 38.460 0.032 0.000 1.305 231 Y HN 0.427 nan 8.280 nan 0.000 0.463 232 D N 1.297 121.804 120.400 0.178 0.000 2.457 232 D HA 0.579 5.220 4.640 0.000 0.000 0.240 232 D C -1.292 175.065 176.300 0.095 0.000 1.041 232 D CA -0.519 53.479 54.000 -0.003 0.000 0.861 232 D CB 2.992 43.780 40.800 -0.020 0.000 1.394 232 D HN 0.480 nan 8.370 nan 0.000 0.473 233 V N 2.350 122.246 119.914 -0.030 0.000 2.376 233 V HA 0.271 4.391 4.120 0.000 0.000 0.287 233 V C -1.066 175.013 176.094 -0.024 0.000 1.015 233 V CA -0.726 61.620 62.300 0.077 0.000 0.834 233 V CB 0.623 32.508 31.823 0.103 0.000 1.001 233 V HN 0.389 nan 8.190 nan 0.000 0.428 234 Y N 6.480 126.806 120.300 0.044 0.000 2.342 234 Y HA 0.543 5.093 4.550 -0.000 0.000 0.334 234 Y C -2.002 173.910 175.900 0.020 0.000 1.067 234 Y CA -2.669 55.448 58.100 0.029 0.000 1.128 234 Y CB 1.684 40.160 38.460 0.028 0.000 1.200 234 Y HN 0.418 nan 8.280 nan 0.000 0.464 235 P HA 0.317 nan 4.420 nan 0.000 0.282 235 P C -0.958 176.397 177.300 0.092 0.000 1.249 235 P CA -0.140 63.014 63.100 0.091 0.000 0.806 235 P CB 1.500 33.231 31.700 0.052 0.000 0.984 236 L N 1.581 122.837 121.223 0.054 0.000 2.279 236 L HA 0.414 4.755 4.340 0.000 0.000 0.262 236 L C 1.090 177.968 176.870 0.012 0.000 1.019 236 L CA -0.672 54.187 54.840 0.031 0.000 0.823 236 L CB 1.342 43.411 42.059 0.017 0.000 1.358 236 L HN 0.161 nan 8.230 nan 0.000 0.432 237 D N -0.353 120.049 120.400 0.003 0.000 2.333 237 D HA 0.024 4.665 4.640 0.000 0.000 0.208 237 D C 0.151 176.443 176.300 -0.012 0.000 0.984 237 D CA 0.457 54.454 54.000 -0.005 0.000 0.873 237 D CB 0.035 40.832 40.800 -0.005 0.000 0.935 237 D HN 0.449 nan 8.370 nan 0.000 0.521 238 N N 1.478 120.170 118.700 -0.013 0.000 2.412 238 N HA 0.004 4.744 4.740 0.000 0.000 0.254 238 N C 0.178 175.675 175.510 -0.022 0.000 1.232 238 N CA 0.315 53.355 53.050 -0.016 0.000 0.880 238 N CB 0.727 39.205 38.487 -0.015 0.000 1.076 238 N HN -0.197 nan 8.380 nan 0.000 0.458 239 K N 0.991 121.375 120.400 -0.027 0.000 2.166 239 K HA 0.423 4.744 4.320 0.000 0.000 0.245 239 K C 0.580 177.160 176.600 -0.033 0.000 0.967 239 K CA -0.695 55.566 56.287 -0.043 0.000 0.863 239 K CB 1.545 34.011 32.500 -0.056 0.000 1.107 239 K HN 0.594 nan 8.250 nan 0.000 0.436 240 G N 0.292 109.067 108.800 -0.043 0.000 2.516 240 G HA2 0.076 4.036 3.960 0.000 0.000 0.276 240 G HA3 0.076 4.036 3.960 0.000 0.000 0.276 240 G C -0.567 174.331 174.900 -0.004 0.000 1.390 240 G CA -0.371 44.721 45.100 -0.012 0.000 1.050 240 G HN 0.656 nan 8.290 nan 0.000 0.519 241 E N -0.529 119.685 120.200 0.023 0.000 2.376 241 E HA 0.176 4.526 4.350 0.000 0.000 0.266 241 E C -0.453 176.170 176.600 0.039 0.000 1.009 241 E CA -0.218 56.199 56.400 0.028 0.000 0.902 241 E CB 0.176 29.897 29.700 0.035 0.000 0.972 241 E HN 0.142 nan 8.360 nan 0.000 0.439 242 T N 4.343 118.913 114.554 0.027 0.000 2.916 242 T HA 0.223 4.573 4.350 0.000 0.000 0.303 242 T C 0.116 174.859 174.700 0.071 0.000 1.025 242 T CA -0.065 62.057 62.100 0.036 0.000 1.142 242 T CB 0.143 69.027 68.868 0.026 0.000 0.947 242 T HN 0.359 nan 8.240 nan 0.000 0.544 243 L N 1.874 123.168 121.223 0.120 0.000 2.341 243 L HA 0.859 5.200 4.340 0.000 0.000 0.267 243 L C 0.686 177.626 176.870 0.116 0.000 1.009 243 L CA -0.640 54.280 54.840 0.135 0.000 0.819 243 L CB 2.278 44.463 42.059 0.210 0.000 1.323 243 L HN 0.895 nan 8.230 nan 0.000 0.425 244 G N 0.880 109.721 108.800 0.068 0.000 2.428 244 G HA2 0.385 4.346 3.960 0.000 0.000 0.305 244 G HA3 0.385 4.346 3.960 0.000 0.000 0.305 244 G C -1.949 172.939 174.900 -0.020 0.000 1.260 244 G CA -0.875 44.242 45.100 0.027 0.000 0.853 244 G HN 0.332 nan 8.290 nan 0.000 0.480 245 L N 1.241 122.403 121.223 -0.101 0.000 2.312 245 L HA 0.593 4.934 4.340 0.000 0.000 0.281 245 L C 1.146 177.936 176.870 -0.134 0.000 1.070 245 L CA 0.435 55.189 54.840 -0.143 0.000 0.805 245 L CB 0.873 42.750 42.059 -0.304 0.000 1.174 245 L HN 1.606 nan 8.230 nan 0.000 0.434 246 G N 2.653 111.424 108.800 -0.049 0.000 2.856 246 G HA2 -0.163 3.797 3.960 0.000 0.000 0.674 246 G HA3 -0.163 3.797 3.960 0.000 0.000 0.674 246 G C -0.954 173.948 174.900 0.003 0.000 1.519 246 G CA -0.777 44.325 45.100 0.002 0.000 0.940 246 G HN 0.465 nan 8.290 nan 0.000 0.564 247 K N -0.411 120.006 120.400 0.028 0.000 2.318 247 K HA 0.741 5.061 4.320 0.000 0.000 0.249 247 K C -0.320 176.281 176.600 0.002 0.000 0.942 247 K CA -0.868 55.427 56.287 0.014 0.000 0.808 247 K CB 2.675 35.190 32.500 0.024 0.000 1.189 247 K HN 0.708 nan 8.250 nan 0.000 0.428 248 I N 0.531 121.079 120.570 -0.037 0.000 2.499 248 I HA 0.606 4.776 4.170 0.000 0.000 0.288 248 I C -0.451 175.578 176.117 -0.147 0.000 1.048 248 I CA -0.169 61.074 61.300 -0.096 0.000 1.062 248 I CB 1.741 39.667 38.000 -0.123 0.000 1.238 248 I HN 0.736 nan 8.210 nan 0.000 0.426 249 G N 5.242 113.908 108.800 -0.224 0.000 2.815 249 G HA2 0.489 4.449 3.960 0.000 0.000 0.305 249 G HA3 0.489 4.449 3.960 0.000 0.000 0.305 249 G C -2.247 172.378 174.900 -0.458 0.000 1.277 249 G CA -0.453 44.499 45.100 -0.246 0.000 0.795 249 G HN 0.428 nan 8.290 nan 0.000 0.528 250 Y N -0.253 120.040 120.300 -0.012 0.000 2.409 250 Y HA 0.560 5.110 4.550 0.000 0.000 0.343 250 Y C 0.679 176.568 175.900 -0.019 0.000 0.973 250 Y CA -0.747 57.336 58.100 -0.029 0.000 1.064 250 Y CB 1.975 40.416 38.460 -0.031 0.000 1.207 250 Y HN 0.313 nan 8.280 nan 0.000 0.452 251 L N 1.917 123.201 121.223 0.102 0.000 2.479 251 L HA 0.010 4.350 4.340 0.000 0.000 0.270 251 L C 1.587 178.493 176.870 0.060 0.000 1.236 251 L CA 0.047 54.921 54.840 0.057 0.000 0.823 251 L CB 0.649 42.705 42.059 -0.004 0.000 1.098 251 L HN 0.717 nan 8.230 nan 0.000 0.500 252 Q N 0.524 120.341 119.800 0.028 0.000 2.119 252 Q HA -0.005 4.336 4.340 0.000 0.000 0.201 252 Q C -0.257 175.743 176.000 0.000 0.000 0.972 252 Q CA 1.544 57.356 55.803 0.016 0.000 0.847 252 Q CB 0.384 29.128 28.738 0.009 0.000 0.903 252 Q HN 0.583 nan 8.270 nan 0.000 0.433 253 E N -0.267 119.927 120.200 -0.010 0.000 2.383 253 E HA 0.198 4.548 4.350 0.000 0.000 0.275 253 E C -1.478 175.114 176.600 -0.014 0.000 0.918 253 E CA -0.681 55.712 56.400 -0.012 0.000 0.764 253 E CB 1.631 31.322 29.700 -0.015 0.000 1.252 253 E HN 0.178 nan 8.360 nan 0.000 0.449 254 E N 2.408 122.602 120.200 -0.011 0.000 2.392 254 E HA 0.170 4.520 4.350 0.000 0.000 0.264 254 E C -0.807 175.790 176.600 -0.005 0.000 1.024 254 E CA 0.551 56.944 56.400 -0.012 0.000 0.903 254 E CB 0.625 30.320 29.700 -0.009 0.000 0.963 254 E HN 0.327 nan 8.360 nan 0.000 0.432 255 M N 1.327 120.927 119.600 -0.001 0.000 2.683 255 M HA 0.238 4.719 4.480 0.000 0.000 0.274 255 M C -0.194 176.126 176.300 0.033 0.000 1.272 255 M CA -0.982 54.335 55.300 0.028 0.000 0.833 255 M CB 2.118 34.762 32.600 0.073 0.000 1.708 255 M HN 0.552 nan 8.290 nan 0.000 0.463 256 T N -1.212 113.374 114.554 0.053 0.000 2.847 256 T HA 0.340 4.690 4.350 0.000 0.000 0.279 256 T C 0.658 175.419 174.700 0.102 0.000 0.984 256 T CA -0.763 61.370 62.100 0.055 0.000 0.988 256 T CB 0.948 69.844 68.868 0.047 0.000 1.040 256 T HN 0.601 nan 8.240 nan 0.000 0.528 257 L N 1.703 122.982 121.223 0.095 0.000 2.056 257 L HA 0.202 4.542 4.340 0.000 0.000 0.207 257 L C 2.588 179.554 176.870 0.161 0.000 1.078 257 L CA 2.444 57.375 54.840 0.151 0.000 0.749 257 L CB -1.512 40.607 42.059 0.100 0.000 0.901 257 L HN 0.978 nan 8.230 nan 0.000 0.433 258 G N -0.624 108.235 108.800 0.097 0.000 2.476 258 G HA2 -0.336 3.624 3.960 0.000 0.000 0.218 258 G HA3 -0.336 3.624 3.960 0.000 0.000 0.218 258 G C 1.315 176.256 174.900 0.069 0.000 1.164 258 G CA 0.952 46.093 45.100 0.068 0.000 0.768 258 G HN 0.686 nan 8.290 nan 0.000 0.560 259 Q N -1.130 118.723 119.800 0.089 0.000 2.331 259 Q HA 0.121 4.462 4.340 0.000 0.000 0.203 259 Q C 2.259 178.341 176.000 0.135 0.000 0.944 259 Q CA 0.614 56.469 55.803 0.087 0.000 0.892 259 Q CB -0.403 28.379 28.738 0.073 0.000 0.983 259 Q HN 0.429 nan 8.270 nan 0.000 0.482 260 F N 2.586 122.559 119.950 0.038 0.000 2.113 260 F HA -0.010 4.517 4.527 0.001 0.000 0.297 260 F C 2.328 178.181 175.800 0.088 0.000 1.103 260 F CA 1.240 59.279 58.000 0.065 0.000 1.248 260 F CB -0.563 38.463 39.000 0.042 0.000 0.999 260 F HN 0.105 nan 8.300 nan 0.000 0.475 261 A N 0.374 123.151 122.820 -0.073 0.000 1.917 261 A HA -0.228 4.092 4.320 0.000 0.000 0.219 261 A C 2.172 179.642 177.584 -0.190 0.000 1.182 261 A CA 2.014 53.947 52.037 -0.173 0.000 0.633 261 A CB -0.836 18.143 19.000 -0.034 0.000 0.819 261 A HN 0.476 nan 8.150 nan 0.000 0.448 262 E N -0.839 119.303 120.200 -0.096 0.000 2.051 262 E HA -0.199 4.151 4.350 0.000 0.000 0.192 262 E C 1.944 178.484 176.600 -0.100 0.000 0.991 262 E CA 1.314 57.667 56.400 -0.078 0.000 0.799 262 E CB -0.696 28.992 29.700 -0.019 0.000 0.748 262 E HN 0.872 nan 8.360 nan 0.000 0.449 263 H N 0.698 119.658 119.070 -0.185 0.000 2.352 263 H HA -0.084 4.472 4.556 0.000 0.000 0.299 263 H C 2.051 177.212 175.328 -0.278 0.000 1.097 263 H CA 1.542 57.477 56.048 -0.188 0.000 1.311 263 H CB 0.209 29.889 29.762 -0.137 0.000 1.377 263 H HN -0.055 nan 8.280 nan 0.000 0.504 264 V N 1.577 121.189 119.914 -0.503 0.000 2.392 264 V HA -0.251 3.870 4.120 0.000 0.000 0.249 264 V C 2.510 178.406 176.094 -0.330 0.000 1.059 264 V CA 1.968 63.978 62.300 -0.483 0.000 1.051 264 V CB -0.359 31.162 31.823 -0.503 0.000 0.658 264 V HN 0.417 nan 8.190 nan 0.000 0.455 265 K N -0.415 119.824 120.400 -0.269 0.000 2.031 265 K HA -0.180 4.140 4.320 0.000 0.000 0.205 265 K C 2.279 178.770 176.600 -0.182 0.000 1.049 265 K CA 1.254 57.417 56.287 -0.207 0.000 0.939 265 K CB -0.274 32.118 32.500 -0.180 0.000 0.717 265 K HN 0.393 nan 8.250 nan 0.000 0.438 266 Q N 1.150 120.837 119.800 -0.188 0.000 2.083 266 Q HA -0.115 4.226 4.340 0.000 0.000 0.198 266 Q C 2.169 178.061 176.000 -0.181 0.000 0.969 266 Q CA 1.605 57.317 55.803 -0.152 0.000 0.838 266 Q CB -0.097 28.572 28.738 -0.116 0.000 0.900 266 Q HN 0.132 nan 8.270 nan 0.000 0.436 267 S N -0.104 115.415 115.700 -0.301 0.000 2.368 267 S HA 0.007 4.477 4.470 0.000 0.000 0.224 267 S C 1.829 176.314 174.600 -0.192 0.000 1.029 267 S CA 0.839 58.846 58.200 -0.321 0.000 0.988 267 S CB -0.025 62.786 63.200 -0.648 0.000 0.838 267 S HN 0.473 nan 8.310 nan 0.000 0.462 268 L N 0.889 122.002 121.223 -0.183 0.000 2.667 268 L HA 0.261 4.601 4.340 0.000 0.000 0.232 268 L C 0.174 176.997 176.870 -0.079 0.000 1.138 268 L CA 0.130 54.902 54.840 -0.113 0.000 0.921 268 L CB -0.155 41.837 42.059 -0.111 0.000 1.180 268 L HN 0.234 nan 8.230 nan 0.000 0.487 269 D N 1.557 121.904 120.400 -0.089 0.000 2.705 269 D HA -0.144 4.496 4.640 0.000 0.000 0.240 269 D C -0.518 175.753 176.300 -0.049 0.000 1.137 269 D CA 0.658 54.622 54.000 -0.060 0.000 0.677 269 D CB -0.731 40.051 40.800 -0.029 0.000 1.049 269 D HN 0.169 nan 8.370 nan 0.000 0.427 270 V N -1.856 118.004 119.914 -0.089 0.000 2.769 270 V HA 0.654 4.774 4.120 0.000 0.000 0.312 270 V C 1.243 177.245 176.094 -0.152 0.000 1.061 270 V CA -0.866 61.372 62.300 -0.103 0.000 0.931 270 V CB 2.205 33.948 31.823 -0.133 0.000 1.010 270 V HN -0.110 nan 8.190 nan 0.000 0.433 271 K N 2.264 122.570 120.400 -0.157 0.000 2.167 271 K HA 0.311 4.631 4.320 0.000 0.000 0.203 271 K C 0.765 177.199 176.600 -0.278 0.000 1.052 271 K CA 1.273 57.464 56.287 -0.161 0.000 0.956 271 K CB 0.134 32.584 32.500 -0.082 0.000 0.735 271 K HN 1.041 nan 8.250 nan 0.000 0.451 272 G N -0.493 107.960 108.800 -0.579 0.000 2.672 272 G HA2 0.673 4.633 3.960 0.000 0.000 0.292 272 G HA3 0.673 4.633 3.960 0.000 0.000 0.292 272 G C -1.651 172.551 174.900 -1.164 0.000 1.375 272 G CA -0.187 44.360 45.100 -0.923 0.000 0.890 272 G HN 0.193 nan 8.290 nan 0.000 0.476 273 A N 0.176 122.591 122.820 -0.675 0.000 2.593 273 A HA 0.914 5.234 4.320 0.000 0.000 0.290 273 A C -0.691 176.932 177.584 0.066 0.000 1.126 273 A CA -0.837 51.026 52.037 -0.290 0.000 0.695 273 A CB 1.614 20.497 19.000 -0.195 0.000 1.290 273 A HN 0.684 nan 8.150 nan 0.000 0.414 274 R N -0.112 120.457 120.500 0.115 0.000 2.589 274 R HA 0.675 5.016 4.340 0.000 0.000 0.293 274 R C -1.433 174.885 176.300 0.029 0.000 0.963 274 R CA -0.661 55.497 56.100 0.096 0.000 0.905 274 R CB 2.107 32.447 30.300 0.067 0.000 1.144 274 R HN 0.408 nan 8.270 nan 0.000 0.459 275 V N 3.029 122.957 119.914 0.024 0.000 2.588 275 V HA 0.360 4.481 4.120 0.000 0.000 0.304 275 V C -0.475 175.623 176.094 0.007 0.000 1.042 275 V CA -0.856 61.457 62.300 0.021 0.000 0.877 275 V CB 2.223 34.065 31.823 0.031 0.000 0.996 275 V HN 0.449 nan 8.190 nan 0.000 0.425 276 V N 3.817 123.735 119.914 0.006 0.000 2.384 276 V HA 0.988 5.108 4.120 0.000 0.000 0.287 276 V C 0.536 176.632 176.094 0.004 0.000 1.020 276 V CA 0.516 62.806 62.300 -0.017 0.000 0.850 276 V CB 0.764 32.566 31.823 -0.034 0.000 0.987 276 V HN 1.332 nan 8.190 nan 0.000 0.436 277 G N 4.574 113.372 108.800 -0.004 0.000 2.355 277 G HA2 0.005 3.965 3.960 0.000 0.000 0.619 277 G HA3 0.005 3.965 3.960 0.000 0.000 0.619 277 G C -1.121 173.787 174.900 0.014 0.000 1.337 277 G CA -1.171 43.934 45.100 0.009 0.000 0.993 277 G HN 0.594 nan 8.290 nan 0.000 0.599 278 K N 0.853 121.263 120.400 0.017 0.000 2.349 278 K HA 0.361 4.682 4.320 0.000 0.000 0.289 278 K C 1.620 178.236 176.600 0.027 0.000 1.064 278 K CA -0.492 55.806 56.287 0.019 0.000 0.947 278 K CB 0.916 33.426 32.500 0.017 0.000 1.007 278 K HN 0.403 nan 8.250 nan 0.000 0.478 279 L N 2.339 123.579 121.223 0.029 0.000 2.447 279 L HA -0.211 4.129 4.340 0.000 0.000 0.225 279 L C 1.088 177.980 176.870 0.038 0.000 1.148 279 L CA 1.000 55.863 54.840 0.038 0.000 0.808 279 L CB -0.536 41.543 42.059 0.034 0.000 0.928 279 L HN 0.728 nan 8.230 nan 0.000 0.448 280 D N -2.353 118.064 120.400 0.029 0.000 2.369 280 D HA 0.034 4.675 4.640 0.000 0.000 0.211 280 D C 0.233 176.546 176.300 0.021 0.000 1.077 280 D CA -0.247 53.768 54.000 0.025 0.000 0.842 280 D CB -0.030 40.782 40.800 0.020 0.000 0.947 280 D HN 0.128 nan 8.370 nan 0.000 0.509 281 D N 1.522 121.935 120.400 0.022 0.000 2.372 281 D HA 0.108 4.748 4.640 0.000 0.000 0.243 281 D C 0.546 176.853 176.300 0.011 0.000 1.121 281 D CA 0.105 54.114 54.000 0.014 0.000 0.898 281 D CB 1.043 41.851 40.800 0.013 0.000 1.202 281 D HN -0.189 nan 8.370 nan 0.000 0.428 282 K N 0.816 121.217 120.400 0.002 0.000 2.249 282 K HA 0.323 4.644 4.320 0.000 0.000 0.280 282 K C -0.318 176.265 176.600 -0.028 0.000 1.033 282 K CA -0.546 55.737 56.287 -0.007 0.000 0.946 282 K CB 1.114 33.610 32.500 -0.006 0.000 1.005 282 K HN 0.300 nan 8.250 nan 0.000 0.469 283 V N 0.476 120.359 119.914 -0.052 0.000 2.656 283 V HA 0.606 4.726 4.120 0.000 0.000 0.307 283 V C 0.351 176.371 176.094 -0.123 0.000 1.051 283 V CA -0.830 61.399 62.300 -0.118 0.000 0.893 283 V CB 2.015 33.700 31.823 -0.231 0.000 0.999 283 V HN 0.826 nan 8.190 nan 0.000 0.426 284 R N 3.779 124.218 120.500 -0.102 0.000 2.493 284 R HA 0.404 4.745 4.340 0.000 0.000 0.177 284 R C 0.624 176.903 176.300 -0.035 0.000 0.861 284 R CA 0.887 56.969 56.100 -0.031 0.000 1.083 284 R CB 0.231 30.559 30.300 0.048 0.000 1.328 284 R HN 0.833 nan 8.270 nan 0.000 0.615 285 K N 1.199 121.548 120.400 -0.086 0.000 2.156 285 K HA 0.505 4.826 4.320 0.000 0.000 0.271 285 K C -1.095 175.336 176.600 -0.281 0.000 0.995 285 K CA -0.776 55.335 56.287 -0.294 0.000 0.890 285 K CB 2.223 34.361 32.500 -0.605 0.000 1.073 285 K HN -0.057 nan 8.250 nan 0.000 0.454 286 V N 1.860 121.607 119.914 -0.279 0.000 2.604 286 V HA 0.595 4.715 4.120 0.000 0.000 0.305 286 V C -0.470 175.578 176.094 -0.077 0.000 1.043 286 V CA -0.930 61.258 62.300 -0.186 0.000 0.888 286 V CB 1.500 33.226 31.823 -0.162 0.000 0.995 286 V HN 1.000 nan 8.190 nan 0.000 0.429 287 A N 3.792 126.635 122.820 0.038 0.000 2.317 287 A HA 0.877 5.197 4.320 0.000 0.000 0.327 287 A C -0.772 176.989 177.584 0.295 0.000 1.178 287 A CA -0.615 51.496 52.037 0.124 0.000 0.817 287 A CB 1.685 20.721 19.000 0.060 0.000 1.189 287 A HN 1.088 nan 8.150 nan 0.000 0.489 288 V N 3.666 123.716 119.914 0.227 0.000 2.789 288 V HA 0.798 4.918 4.120 0.000 0.000 0.311 288 V C -1.451 174.753 176.094 0.185 0.000 1.073 288 V CA -0.682 61.733 62.300 0.193 0.000 0.921 288 V CB 1.700 33.594 31.823 0.119 0.000 1.009 288 V HN 0.982 nan 8.190 nan 0.000 0.426 289 L N 6.067 127.370 121.223 0.132 0.000 2.555 289 L HA 0.779 5.120 4.340 0.000 0.000 0.264 289 L C 0.336 177.216 176.870 0.017 0.000 0.972 289 L CA -0.179 54.727 54.840 0.110 0.000 0.876 289 L CB 1.317 43.519 42.059 0.237 0.000 1.216 289 L HN 0.864 nan 8.230 nan 0.000 0.415 290 G N 2.482 111.293 108.800 0.019 0.000 2.441 290 G HA2 0.488 4.448 3.960 0.000 0.000 0.243 290 G HA3 0.488 4.448 3.960 0.000 0.000 0.243 290 G C 0.375 175.238 174.900 -0.062 0.000 1.281 290 G CA 0.740 45.836 45.100 -0.006 0.000 0.854 290 G HN 1.265 nan 8.290 nan 0.000 0.560 291 G N 1.331 109.971 108.800 -0.267 0.000 2.545 291 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 291 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 291 G C -0.349 174.215 174.900 -0.560 0.000 1.314 291 G CA 0.118 44.724 45.100 -0.823 0.000 0.906 291 G HN 0.986 nan 8.290 nan 0.000 0.563 292 D N 1.344 121.542 120.400 -0.336 0.000 2.359 292 D HA 0.490 5.130 4.640 0.000 0.000 0.250 292 D C 1.155 177.512 176.300 0.095 0.000 1.264 292 D CA 0.926 54.905 54.000 -0.035 0.000 0.911 292 D CB 0.208 41.068 40.800 0.099 0.000 1.056 292 D HN 1.095 nan 8.370 nan 0.000 0.499 293 G N 3.606 112.470 108.800 0.107 0.000 3.690 293 G HA2 -0.074 3.886 3.960 0.000 0.000 0.283 293 G HA3 -0.074 3.886 3.960 0.000 0.000 0.283 293 G C 1.202 176.308 174.900 0.343 0.000 1.057 293 G CA -0.398 44.895 45.100 0.321 0.000 0.821 293 G HN 0.405 nan 8.290 nan 0.000 0.526 294 N N 1.323 120.142 118.700 0.198 0.000 2.132 294 N HA -0.118 4.623 4.740 0.000 0.000 0.191 294 N C 1.824 177.386 175.510 0.086 0.000 1.015 294 N CA 0.903 54.061 53.050 0.181 0.000 0.864 294 N CB 0.051 38.668 38.487 0.217 0.000 1.006 294 N HN 0.373 nan 8.380 nan 0.000 0.430 295 K N -0.174 120.173 120.400 -0.088 0.000 2.504 295 K HA -0.054 4.266 4.320 0.000 0.000 0.195 295 K C 0.359 176.568 176.600 -0.651 0.000 1.036 295 K CA 0.557 56.594 56.287 -0.417 0.000 0.984 295 K CB 0.093 32.224 32.500 -0.614 0.000 0.788 295 K HN 0.373 nan 8.250 nan 0.000 0.488 296 Y N 0.076 120.448 120.300 0.121 0.000 2.681 296 Y HA 0.154 4.704 4.550 0.000 0.000 0.267 296 Y C 1.521 177.337 175.900 -0.140 0.000 1.166 296 Y CA -0.640 57.468 58.100 0.013 0.000 1.209 296 Y CB -0.265 38.211 38.460 0.026 0.000 1.161 296 Y HN 0.010 nan 8.280 nan 0.000 0.534 297 I N -2.534 118.063 120.570 0.045 0.000 2.394 297 I HA -0.189 3.982 4.170 0.000 0.000 0.251 297 I C 1.268 177.360 176.117 -0.040 0.000 1.136 297 I CA 1.684 62.974 61.300 -0.017 0.000 1.425 297 I CB -0.171 37.901 38.000 0.121 0.000 1.079 297 I HN 0.052 nan 8.210 nan 0.000 0.425 298 N N 0.741 119.439 118.700 -0.003 0.000 2.216 298 N HA -0.175 4.565 4.740 0.000 0.000 0.183 298 N C 1.870 177.413 175.510 0.055 0.000 1.017 298 N CA 1.075 54.136 53.050 0.018 0.000 0.861 298 N CB -0.159 38.328 38.487 0.000 0.000 0.986 298 N HN 0.387 nan 8.380 nan 0.000 0.428 299 Q N 0.976 120.810 119.800 0.058 0.000 2.020 299 Q HA 0.051 4.392 4.340 0.000 0.000 0.202 299 Q C 1.941 177.963 176.000 0.037 0.000 0.982 299 Q CA 1.819 57.688 55.803 0.110 0.000 0.838 299 Q CB -0.589 28.234 28.738 0.141 0.000 0.899 299 Q HN 0.354 nan 8.270 nan 0.000 0.423 300 A N 0.246 122.983 122.820 -0.138 0.000 1.917 300 A HA -0.269 4.051 4.320 0.000 0.000 0.219 300 A C 2.076 179.590 177.584 -0.117 0.000 1.182 300 A CA 2.227 54.112 52.037 -0.253 0.000 0.633 300 A CB -0.630 17.982 19.000 -0.647 0.000 0.819 300 A HN 0.319 nan 8.150 nan 0.000 0.448 301 K N -1.039 119.332 120.400 -0.048 0.000 2.076 301 K HA 0.018 4.338 4.320 0.000 0.000 0.204 301 K C 1.643 178.272 176.600 0.049 0.000 1.051 301 K CA 1.341 57.629 56.287 0.002 0.000 0.949 301 K CB -0.595 31.922 32.500 0.028 0.000 0.726 301 K HN 0.433 nan 8.250 nan 0.000 0.443 302 F N 1.475 121.397 119.950 -0.046 0.000 2.095 302 F HA -0.200 4.328 4.527 0.001 0.000 0.298 302 F C 1.350 177.131 175.800 -0.031 0.000 1.104 302 F CA 1.453 59.435 58.000 -0.029 0.000 1.232 302 F CB 0.100 39.088 39.000 -0.021 0.000 0.987 302 F HN -0.090 nan 8.300 nan 0.000 0.475 303 K N 0.750 121.042 120.400 -0.181 0.000 2.574 303 K HA 0.074 4.394 4.320 0.000 0.000 0.193 303 K C 1.391 177.869 176.600 -0.203 0.000 1.035 303 K CA 0.909 57.043 56.287 -0.256 0.000 0.982 303 K CB -0.840 31.586 32.500 -0.124 0.000 0.795 303 K HN 0.569 nan 8.250 nan 0.000 0.491 304 G N 0.835 109.542 108.800 -0.156 0.000 2.132 304 G HA2 -0.282 3.678 3.960 0.000 0.000 0.234 304 G HA3 -0.282 3.678 3.960 0.000 0.000 0.234 304 G C 0.316 175.155 174.900 -0.102 0.000 0.989 304 G CA 0.152 45.184 45.100 -0.113 0.000 0.676 304 G HN 0.530 nan 8.290 nan 0.000 0.522 305 A N -0.228 122.525 122.820 -0.112 0.000 2.483 305 A HA 0.505 4.825 4.320 0.000 0.000 0.238 305 A C 1.185 178.724 177.584 -0.076 0.000 1.070 305 A CA 1.005 52.975 52.037 -0.112 0.000 0.770 305 A CB 0.327 19.270 19.000 -0.095 0.000 1.008 305 A HN 0.209 nan 8.150 nan 0.000 0.497 306 D N -0.374 119.971 120.400 -0.092 0.000 2.338 306 D HA 0.173 4.813 4.640 0.000 0.000 0.208 306 D C 0.078 176.343 176.300 -0.059 0.000 0.997 306 D CA 1.048 55.003 54.000 -0.074 0.000 0.880 306 D CB 0.778 41.518 40.800 -0.100 0.000 0.980 306 D HN 0.284 nan 8.370 nan 0.000 0.509 307 V N -0.076 119.795 119.914 -0.071 0.000 3.012 307 V HA 0.395 4.515 4.120 0.000 0.000 0.307 307 V C -2.125 174.041 176.094 0.121 0.000 1.166 307 V CA -0.908 61.391 62.300 -0.001 0.000 0.974 307 V CB 2.837 34.590 31.823 -0.116 0.000 1.040 307 V HN 0.096 nan 8.190 nan 0.000 0.428 308 Y N 4.785 125.106 120.300 0.035 0.000 2.338 308 Y HA 0.729 5.279 4.550 0.001 0.000 0.333 308 Y C -0.930 175.032 175.900 0.103 0.000 0.968 308 Y CA -0.915 57.219 58.100 0.057 0.000 1.123 308 Y CB 2.076 40.565 38.460 0.049 0.000 1.165 308 Y HN 0.493 nan 8.280 nan 0.000 0.452 309 V N 6.418 126.351 119.914 0.032 0.000 2.318 309 V HA 0.436 4.557 4.120 0.000 0.000 0.271 309 V C -0.074 175.830 176.094 -0.315 0.000 1.030 309 V CA -0.042 62.211 62.300 -0.078 0.000 0.844 309 V CB 0.966 32.844 31.823 0.092 0.000 1.015 309 V HN 0.879 nan 8.190 nan 0.000 0.460 310 T N 3.271 117.575 114.554 -0.417 0.000 2.821 310 T HA 0.699 5.049 4.350 0.000 0.000 0.306 310 T C -0.019 174.541 174.700 -0.233 0.000 1.313 310 T CA 0.179 62.044 62.100 -0.393 0.000 1.012 310 T CB 1.894 70.330 68.868 -0.719 0.000 1.298 310 T HN 0.802 nan 8.240 nan 0.000 0.502 311 G N 0.156 108.850 108.800 -0.176 0.000 2.511 311 G HA2 0.550 4.511 3.960 0.000 0.000 0.316 311 G HA3 0.550 4.511 3.960 0.000 0.000 0.316 311 G C -0.593 174.242 174.900 -0.108 0.000 1.210 311 G CA -0.296 44.737 45.100 -0.113 0.000 0.969 311 G HN 0.824 nan 8.290 nan 0.000 0.492 312 D N -1.499 118.845 120.400 -0.093 0.000 2.837 312 D HA -0.155 4.485 4.640 0.000 0.000 0.230 312 D C 0.573 176.697 176.300 -0.293 0.000 1.152 312 D CA 0.780 54.672 54.000 -0.180 0.000 0.736 312 D CB -0.846 39.905 40.800 -0.082 0.000 1.084 312 D HN 0.299 nan 8.370 nan 0.000 0.429 313 M N 0.781 120.259 119.600 -0.205 0.000 2.356 313 M HA 0.090 4.570 4.480 0.000 0.000 0.348 313 M C -0.482 175.719 176.300 -0.165 0.000 1.595 313 M CA 0.315 55.535 55.300 -0.134 0.000 1.095 313 M CB -0.066 32.484 32.600 -0.083 0.000 1.963 313 M HN 0.004 nan 8.290 nan 0.000 0.459 314 Y N 3.829 124.155 120.300 0.043 0.000 2.304 314 Y HA 0.019 4.569 4.550 0.001 0.000 0.327 314 Y C 0.993 176.944 175.900 0.085 0.000 1.209 314 Y CA 0.065 58.212 58.100 0.077 0.000 1.299 314 Y CB 0.422 38.944 38.460 0.104 0.000 1.249 314 Y HN 0.750 nan 8.280 nan 0.000 0.519 315 Y N 1.741 122.126 120.300 0.141 0.000 2.069 315 Y HA -0.395 4.155 4.550 0.000 0.000 0.278 315 Y C 2.300 178.193 175.900 -0.012 0.000 1.175 315 Y CA 2.112 60.195 58.100 -0.029 0.000 1.134 315 Y CB -0.090 38.279 38.460 -0.152 0.000 0.965 315 Y HN 0.707 nan 8.280 nan 0.000 0.498 316 H N -1.499 117.741 119.070 0.283 0.000 2.423 316 H HA -0.116 4.440 4.556 0.001 0.000 0.297 316 H C 2.444 177.835 175.328 0.105 0.000 1.075 316 H CA 1.641 57.789 56.048 0.166 0.000 1.342 316 H CB -0.501 29.357 29.762 0.160 0.000 1.395 316 H HN 0.333 nan 8.280 nan 0.000 0.530 317 V N 1.174 121.225 119.914 0.228 0.000 2.427 317 V HA -0.204 3.917 4.120 0.000 0.000 0.248 317 V C 2.811 178.958 176.094 0.089 0.000 1.051 317 V CA 1.420 63.816 62.300 0.160 0.000 1.048 317 V CB -0.943 30.995 31.823 0.192 0.000 0.666 317 V HN 0.435 nan 8.190 nan 0.000 0.456 318 A N -1.247 121.584 122.820 0.018 0.000 1.930 318 A HA -0.229 4.091 4.320 0.000 0.000 0.217 318 A C 2.141 179.630 177.584 -0.157 0.000 1.175 318 A CA 1.553 53.538 52.037 -0.087 0.000 0.627 318 A CB -0.722 18.178 19.000 -0.166 0.000 0.815 318 A HN 0.635 nan 8.150 nan 0.000 0.443 319 H N -0.044 118.936 119.070 -0.151 0.000 2.389 319 H HA -0.098 4.458 4.556 0.000 0.000 0.299 319 H C 1.417 176.725 175.328 -0.033 0.000 1.081 319 H CA 1.655 57.628 56.048 -0.125 0.000 1.345 319 H CB -0.076 29.593 29.762 -0.154 0.000 1.393 319 H HN 0.451 nan 8.280 nan 0.000 0.520 320 D N 0.445 120.914 120.400 0.115 0.000 2.144 320 D HA -0.087 4.553 4.640 0.000 0.000 0.199 320 D C 2.247 178.584 176.300 0.062 0.000 0.984 320 D CA 1.083 55.134 54.000 0.085 0.000 0.834 320 D CB -0.225 40.624 40.800 0.081 0.000 0.955 320 D HN 0.327 nan 8.370 nan 0.000 0.465 321 A N 0.780 123.632 122.820 0.054 0.000 1.898 321 A HA -0.143 4.177 4.320 0.000 0.000 0.216 321 A C 2.259 179.863 177.584 0.033 0.000 1.181 321 A CA 1.280 53.348 52.037 0.052 0.000 0.620 321 A CB -0.512 18.529 19.000 0.068 0.000 0.819 321 A HN 0.160 nan 8.150 nan 0.000 0.442 322 M N -1.195 118.411 119.600 0.010 0.000 2.117 322 M HA -0.145 4.336 4.480 0.000 0.000 0.262 322 M C 2.357 178.676 176.300 0.032 0.000 1.065 322 M CA 1.678 56.983 55.300 0.009 0.000 1.114 322 M CB -0.635 31.958 32.600 -0.012 0.000 1.361 322 M HN 0.367 nan 8.290 nan 0.000 0.408 323 M N 0.266 119.894 119.600 0.047 0.000 2.213 323 M HA -0.146 4.334 4.480 0.000 0.000 0.263 323 M C 2.005 178.327 176.300 0.036 0.000 1.062 323 M CA 1.377 56.704 55.300 0.044 0.000 1.105 323 M CB -0.352 32.278 32.600 0.049 0.000 1.385 323 M HN 0.304 nan 8.290 nan 0.000 0.417 324 L N -0.858 120.387 121.223 0.037 0.000 2.313 324 L HA 0.046 4.386 4.340 0.000 0.000 0.214 324 L C 1.344 178.231 176.870 0.030 0.000 1.119 324 L CA 0.610 55.471 54.840 0.034 0.000 0.809 324 L CB -0.480 41.602 42.059 0.037 0.000 0.933 324 L HN 0.595 nan 8.230 nan 0.000 0.449 325 G N 0.902 109.719 108.800 0.028 0.000 2.142 325 G HA2 -0.250 3.710 3.960 0.000 0.000 0.225 325 G HA3 -0.250 3.710 3.960 0.000 0.000 0.225 325 G C -0.397 174.516 174.900 0.022 0.000 1.015 325 G CA -0.100 45.013 45.100 0.022 0.000 0.716 325 G HN 0.140 nan 8.290 nan 0.000 0.508 326 L N 0.954 122.196 121.223 0.032 0.000 2.282 326 L HA 0.698 5.039 4.340 0.000 0.000 0.288 326 L C -0.013 176.891 176.870 0.055 0.000 1.033 326 L CA -1.218 53.648 54.840 0.043 0.000 0.807 326 L CB 0.877 42.971 42.059 0.058 0.000 1.209 326 L HN 0.136 nan 8.230 nan 0.000 0.423 327 N N 5.683 124.416 118.700 0.054 0.000 2.483 327 N HA 0.536 5.276 4.740 0.000 0.000 0.269 327 N C -0.816 174.757 175.510 0.104 0.000 1.209 327 N CA -0.130 52.957 53.050 0.062 0.000 0.969 327 N CB 1.343 39.860 38.487 0.051 0.000 1.173 327 N HN 0.498 nan 8.380 nan 0.000 0.475 328 I N 0.462 121.087 120.570 0.091 0.000 2.722 328 I HA 0.311 4.481 4.170 0.000 0.000 0.295 328 I C -0.937 175.223 176.117 0.072 0.000 1.161 328 I CA -0.883 60.470 61.300 0.088 0.000 1.032 328 I CB 2.137 40.166 38.000 0.049 0.000 1.244 328 I HN -0.024 nan 8.210 nan 0.000 0.421 329 V N 3.472 123.427 119.914 0.069 0.000 2.487 329 V HA 0.344 4.464 4.120 0.000 0.000 0.298 329 V C -0.814 175.256 176.094 -0.040 0.000 1.028 329 V CA -0.406 61.914 62.300 0.033 0.000 0.860 329 V CB 2.251 34.110 31.823 0.060 0.000 0.991 329 V HN 0.668 nan 8.190 nan 0.000 0.427 330 D N 6.928 127.299 120.400 -0.049 0.000 2.464 330 D HA 0.409 5.049 4.640 0.000 0.000 0.243 330 D C -1.852 174.416 176.300 -0.053 0.000 1.104 330 D CA -1.959 52.001 54.000 -0.067 0.000 0.883 330 D CB 2.352 43.116 40.800 -0.059 0.000 1.050 330 D HN 0.265 nan 8.370 nan 0.000 0.524 331 P HA 0.245 nan 4.420 nan 0.000 0.255 331 P C 0.340 177.623 177.300 -0.028 0.000 1.248 331 P CA 0.122 63.165 63.100 -0.094 0.000 0.807 331 P CB 0.417 32.053 31.700 -0.107 0.000 1.150 332 G N -0.007 108.801 108.800 0.013 0.000 2.697 332 G HA2 -0.204 3.756 3.960 0.000 0.000 0.686 332 G HA3 -0.204 3.756 3.960 0.000 0.000 0.686 332 G C 0.097 175.076 174.900 0.131 0.000 1.179 332 G CA -0.155 44.999 45.100 0.091 0.000 0.765 332 G HN 0.274 nan 8.290 nan 0.000 0.649 333 H N 1.158 120.275 119.070 0.078 0.000 2.422 333 H HA -0.112 4.445 4.556 0.000 0.000 0.298 333 H C 2.436 177.836 175.328 0.120 0.000 1.098 333 H CA 1.993 58.100 56.048 0.098 0.000 1.315 333 H CB 0.204 30.032 29.762 0.109 0.000 1.382 333 H HN 0.480 nan 8.280 nan 0.000 0.523 334 N N 0.223 119.091 118.700 0.280 0.000 2.585 334 N HA -0.120 4.620 4.740 0.000 0.000 0.188 334 N C 1.744 177.320 175.510 0.109 0.000 1.102 334 N CA 0.843 53.991 53.050 0.163 0.000 0.920 334 N CB 0.017 38.544 38.487 0.066 0.000 0.963 334 N HN 0.366 nan 8.380 nan 0.000 0.447 335 V N -2.556 117.418 119.914 0.100 0.000 3.078 335 V HA -0.027 4.093 4.120 0.000 0.000 0.265 335 V C 1.332 177.453 176.094 0.045 0.000 1.122 335 V CA 1.236 63.565 62.300 0.048 0.000 1.141 335 V CB -0.591 31.239 31.823 0.011 0.000 0.735 335 V HN 0.243 nan 8.190 nan 0.000 0.498 336 E N 1.562 121.815 120.200 0.089 0.000 2.472 336 E HA -0.160 4.190 4.350 0.000 0.000 0.200 336 E C 1.976 178.571 176.600 -0.008 0.000 1.046 336 E CA 0.919 57.352 56.400 0.056 0.000 0.871 336 E CB -0.116 29.683 29.700 0.166 0.000 0.806 336 E HN 0.907 nan 8.360 nan 0.000 0.533 337 K N 0.710 121.116 120.400 0.010 0.000 2.360 337 K HA -0.124 4.196 4.320 0.000 0.000 0.201 337 K C 1.872 178.460 176.600 -0.020 0.000 1.046 337 K CA 1.403 57.682 56.287 -0.013 0.000 0.940 337 K CB -0.475 32.026 32.500 0.002 0.000 0.748 337 K HN 0.112 nan 8.250 nan 0.000 0.465 338 V N -0.706 119.197 119.914 -0.019 0.000 2.867 338 V HA -0.171 3.949 4.120 0.000 0.000 0.260 338 V C 2.347 178.424 176.094 -0.027 0.000 1.099 338 V CA 1.492 63.783 62.300 -0.015 0.000 1.122 338 V CB -0.765 31.052 31.823 -0.011 0.000 0.708 338 V HN 0.466 nan 8.190 nan 0.000 0.490 339 M N 1.004 120.564 119.600 -0.068 0.000 2.394 339 M HA -0.085 4.396 4.480 0.000 0.000 0.264 339 M C 1.861 178.125 176.300 -0.060 0.000 1.073 339 M CA 1.773 57.012 55.300 -0.101 0.000 1.111 339 M CB -0.621 31.827 32.600 -0.253 0.000 1.401 339 M HN 0.471 nan 8.290 nan 0.000 0.448 340 K N 0.103 120.480 120.400 -0.038 0.000 2.007 340 K HA -0.091 4.229 4.320 0.000 0.000 0.206 340 K C 2.095 178.705 176.600 0.017 0.000 1.047 340 K CA 1.291 57.573 56.287 -0.009 0.000 0.937 340 K CB -0.295 32.205 32.500 0.000 0.000 0.718 340 K HN 0.431 nan 8.250 nan 0.000 0.438 341 Q N 0.202 120.013 119.800 0.019 0.000 2.167 341 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 341 Q C 2.293 178.313 176.000 0.033 0.000 0.970 341 Q CA 1.494 57.315 55.803 0.029 0.000 0.855 341 Q CB -0.202 28.552 28.738 0.025 0.000 0.911 341 Q HN 0.492 nan 8.270 nan 0.000 0.438 342 G N 0.522 109.340 108.800 0.030 0.000 2.414 342 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 342 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 342 G C 1.578 176.526 174.900 0.080 0.000 1.188 342 G CA 0.761 45.889 45.100 0.047 0.000 0.783 342 G HN 0.231 nan 8.290 nan 0.000 0.537 343 V N 0.815 120.779 119.914 0.083 0.000 2.427 343 V HA -0.212 3.908 4.120 0.000 0.000 0.248 343 V C 2.760 178.930 176.094 0.126 0.000 1.051 343 V CA 2.155 64.543 62.300 0.146 0.000 1.048 343 V CB -0.328 31.570 31.823 0.126 0.000 0.666 343 V HN 0.524 nan 8.190 nan 0.000 0.456 344 Q N 0.456 120.301 119.800 0.076 0.000 2.096 344 Q HA -0.289 4.051 4.340 0.000 0.000 0.204 344 Q C 2.379 178.405 176.000 0.044 0.000 0.982 344 Q CA 2.244 58.081 55.803 0.057 0.000 0.850 344 Q CB -0.123 28.644 28.738 0.048 0.000 0.901 344 Q HN 0.659 nan 8.270 nan 0.000 0.422 345 K N 0.114 120.540 120.400 0.045 0.000 1.973 345 K HA -0.218 4.103 4.320 0.000 0.000 0.210 345 K C 2.135 178.758 176.600 0.038 0.000 1.045 345 K CA 1.703 58.007 56.287 0.029 0.000 0.937 345 K CB -0.169 32.347 32.500 0.027 0.000 0.721 345 K HN 0.273 nan 8.250 nan 0.000 0.438 346 Q N 0.430 120.269 119.800 0.065 0.000 2.082 346 Q HA -0.243 4.097 4.340 0.000 0.000 0.211 346 Q C 2.218 178.264 176.000 0.076 0.000 1.002 346 Q CA 2.185 58.032 55.803 0.073 0.000 0.868 346 Q CB -0.270 28.543 28.738 0.126 0.000 0.931 346 Q HN 0.287 nan 8.270 nan 0.000 0.414 347 L N 0.422 121.714 121.223 0.115 0.000 2.056 347 L HA -0.202 4.139 4.340 0.000 0.000 0.207 347 L C 2.355 179.251 176.870 0.043 0.000 1.078 347 L CA 1.865 56.772 54.840 0.111 0.000 0.749 347 L CB -0.495 41.662 42.059 0.162 0.000 0.901 347 L HN 0.170 nan 8.230 nan 0.000 0.433 348 Q N -0.043 119.765 119.800 0.014 0.000 2.096 348 Q HA -0.282 4.059 4.340 0.000 0.000 0.204 348 Q C 2.210 178.192 176.000 -0.030 0.000 0.982 348 Q CA 2.205 57.988 55.803 -0.033 0.000 0.850 348 Q CB -0.252 28.448 28.738 -0.063 0.000 0.901 348 Q HN 0.636 nan 8.270 nan 0.000 0.422 349 E N -0.740 119.452 120.200 -0.013 0.000 2.085 349 E HA -0.217 4.133 4.350 0.000 0.000 0.194 349 E C 1.568 178.161 176.600 -0.012 0.000 0.994 349 E CA 1.217 57.608 56.400 -0.014 0.000 0.801 349 E CB 0.111 29.808 29.700 -0.006 0.000 0.743 349 E HN 0.173 nan 8.360 nan 0.000 0.453 350 K N 0.096 120.496 120.400 -0.000 0.000 2.103 350 K HA -0.095 4.225 4.320 0.000 0.000 0.204 350 K C 2.293 178.890 176.600 -0.004 0.000 1.052 350 K CA 1.313 57.601 56.287 0.000 0.000 0.945 350 K CB -0.440 32.069 32.500 0.015 0.000 0.722 350 K HN 0.288 nan 8.250 nan 0.000 0.443 351 V N -0.584 119.326 119.914 -0.006 0.000 2.871 351 V HA -0.094 4.026 4.120 0.000 0.000 0.256 351 V C 1.239 177.316 176.094 -0.028 0.000 1.082 351 V CA 1.577 63.868 62.300 -0.016 0.000 1.105 351 V CB -0.284 31.527 31.823 -0.021 0.000 0.713 351 V HN -0.026 nan 8.190 nan 0.000 0.473 352 D N 1.591 121.971 120.400 -0.033 0.000 2.213 352 D HA 0.148 4.788 4.640 0.000 0.000 0.205 352 D C 2.274 178.558 176.300 -0.027 0.000 0.961 352 D CA 1.614 55.591 54.000 -0.038 0.000 0.853 352 D CB -0.206 40.566 40.800 -0.047 0.000 0.967 352 D HN 0.569 nan 8.370 nan 0.000 0.496 353 A N 0.589 123.396 122.820 -0.022 0.000 2.067 353 A HA -0.118 4.202 4.320 0.000 0.000 0.219 353 A C 1.618 179.193 177.584 -0.015 0.000 1.158 353 A CA 1.104 53.130 52.037 -0.018 0.000 0.661 353 A CB -0.148 18.842 19.000 -0.016 0.000 0.801 353 A HN 0.079 nan 8.150 nan 0.000 0.452 354 K N -0.594 119.797 120.400 -0.014 0.000 2.593 354 K HA 0.127 4.447 4.320 0.000 0.000 0.208 354 K C -0.290 176.303 176.600 -0.012 0.000 1.051 354 K CA -0.319 55.962 56.287 -0.011 0.000 1.111 354 K CB 0.493 32.989 32.500 -0.006 0.000 0.849 354 K HN 0.179 nan 8.250 nan 0.000 0.479 355 K N -0.055 120.335 120.400 -0.016 0.000 3.274 355 K HA -0.219 4.102 4.320 0.000 0.000 0.305 355 K C -0.029 176.559 176.600 -0.020 0.000 1.225 355 K CA 0.851 57.128 56.287 -0.018 0.000 0.904 355 K CB -2.141 30.351 32.500 -0.013 0.000 1.227 355 K HN 0.351 nan 8.250 nan 0.000 0.453 356 L N 1.442 122.652 121.223 -0.022 0.000 2.416 356 L HA 0.110 4.451 4.340 0.000 0.000 0.272 356 L C 1.149 177.997 176.870 -0.037 0.000 1.161 356 L CA -0.280 54.546 54.840 -0.024 0.000 0.845 356 L CB 0.297 42.344 42.059 -0.020 0.000 1.119 356 L HN -0.009 nan 8.230 nan 0.000 0.464 357 N N 3.310 121.989 118.700 -0.036 0.000 3.188 357 N HA 0.250 4.990 4.740 0.000 0.000 0.279 357 N C -1.323 174.145 175.510 -0.070 0.000 1.213 357 N CA -0.096 52.925 53.050 -0.048 0.000 1.138 357 N CB 0.099 38.566 38.487 -0.034 0.000 1.417 357 N HN 0.270 nan 8.380 nan 0.000 0.526 358 V N 2.033 121.896 119.914 -0.084 0.000 2.709 358 V HA 0.276 4.396 4.120 0.000 0.000 0.308 358 V C -0.454 175.571 176.094 -0.115 0.000 1.062 358 V CA -1.023 61.215 62.300 -0.102 0.000 0.901 358 V CB 1.828 33.614 31.823 -0.061 0.000 1.003 358 V HN 0.422 nan 8.190 nan 0.000 0.425 359 H N 5.148 124.047 119.070 -0.286 0.000 2.504 359 H HA 0.548 5.104 4.556 0.000 0.000 0.322 359 H C -1.039 174.086 175.328 -0.340 0.000 1.055 359 H CA -0.775 55.087 56.048 -0.310 0.000 1.231 359 H CB 1.353 30.916 29.762 -0.333 0.000 1.417 359 H HN 0.421 nan 8.280 nan 0.000 0.472 360 I N 5.695 126.215 120.570 -0.084 0.000 2.428 360 I HA 0.211 4.381 4.170 0.000 0.000 0.296 360 I C 0.600 176.630 176.117 -0.145 0.000 0.985 360 I CA -0.449 60.815 61.300 -0.061 0.000 1.260 360 I CB 0.961 38.948 38.000 -0.021 0.000 1.389 360 I HN 0.582 nan 8.210 nan 0.000 0.484 361 H N 3.410 122.569 119.070 0.148 0.000 2.690 361 H HA 0.641 5.197 4.556 0.000 0.000 0.368 361 H C -0.694 174.669 175.328 0.059 0.000 1.150 361 H CA -0.894 55.220 56.048 0.110 0.000 1.174 361 H CB 2.392 32.187 29.762 0.054 0.000 1.684 361 H HN 0.671 nan 8.280 nan 0.000 0.538 362 A N 2.275 125.199 122.820 0.173 0.000 2.256 362 A HA 0.246 4.566 4.320 0.000 0.000 0.317 362 A C 0.493 178.124 177.584 0.080 0.000 1.318 362 A CA -0.507 51.588 52.037 0.097 0.000 0.894 362 A CB 0.540 19.583 19.000 0.071 0.000 1.165 362 A HN 0.618 nan 8.150 nan 0.000 0.525 363 S N 1.573 117.305 115.700 0.053 0.000 2.642 363 S HA -0.032 4.438 4.470 0.000 0.000 0.308 363 S C 1.052 175.670 174.600 0.029 0.000 1.255 363 S CA 0.138 58.355 58.200 0.027 0.000 1.057 363 S CB 0.267 63.473 63.200 0.011 0.000 0.785 363 S HN 0.680 nan 8.310 nan 0.000 0.500 364 Q N 3.108 122.922 119.800 0.024 0.000 2.402 364 Q HA 0.196 4.536 4.340 0.000 0.000 0.206 364 Q C 0.267 176.293 176.000 0.043 0.000 0.919 364 Q CA 0.277 56.099 55.803 0.032 0.000 0.923 364 Q CB -0.064 28.687 28.738 0.023 0.000 1.048 364 Q HN 0.681 nan 8.270 nan 0.000 0.515 365 L N 1.873 123.116 121.223 0.033 0.000 2.490 365 L HA 0.017 4.357 4.340 0.000 0.000 0.274 365 L C 0.434 177.349 176.870 0.075 0.000 1.201 365 L CA -0.085 54.783 54.840 0.048 0.000 0.869 365 L CB -0.120 41.951 42.059 0.020 0.000 1.123 365 L HN 0.095 nan 8.230 nan 0.000 0.484 366 H N 1.666 120.736 119.070 -0.000 0.000 2.668 366 H HA 0.161 4.717 4.556 0.001 0.000 0.303 366 H C 0.527 175.857 175.328 0.004 0.000 1.074 366 H CA -0.246 55.805 56.048 0.006 0.000 1.406 366 H CB 0.978 30.744 29.762 0.007 0.000 1.442 366 H HN 0.620 nan 8.280 nan 0.000 0.482 367 T N 0.663 115.015 114.554 -0.337 0.000 3.228 367 T HA 0.076 4.427 4.350 0.000 0.000 0.278 367 T C 0.186 174.733 174.700 -0.255 0.000 1.014 367 T CA -0.745 61.226 62.100 -0.215 0.000 0.904 367 T CB -0.216 68.588 68.868 -0.108 0.000 1.110 367 T HN 0.478 nan 8.240 nan 0.000 0.541 368 D N 3.511 123.645 120.400 -0.443 0.000 2.339 368 D HA 0.208 4.848 4.640 0.000 0.000 0.256 368 D C -1.044 175.189 176.300 -0.113 0.000 1.214 368 D CA -2.009 51.875 54.000 -0.193 0.000 0.877 368 D CB 1.804 42.543 40.800 -0.102 0.000 1.111 368 D HN 0.096 nan 8.370 nan 0.000 0.478 369 P HA 0.013 nan 4.420 nan 0.000 0.233 369 P C -0.151 176.883 177.300 -0.444 0.000 1.167 369 P CA 0.416 63.275 63.100 -0.401 0.000 0.770 369 P CB 0.078 31.389 31.700 -0.649 0.000 0.837 370 F N 0.097 120.080 119.950 0.056 0.000 2.422 370 F HA 0.458 4.986 4.527 0.000 0.000 0.333 370 F C 0.826 176.722 175.800 0.159 0.000 1.095 370 F CA -1.123 56.924 58.000 0.077 0.000 1.038 370 F CB 1.415 40.468 39.000 0.088 0.000 1.156 370 F HN -0.380 nan 8.300 nan 0.000 0.483 371 I N 3.105 123.870 120.570 0.325 0.000 2.447 371 I HA 0.264 4.434 4.170 0.000 0.000 0.287 371 I C -1.039 175.235 176.117 0.263 0.000 1.023 371 I CA -0.676 60.793 61.300 0.283 0.000 1.083 371 I CB 1.443 39.537 38.000 0.157 0.000 1.245 371 I HN 0.348 nan 8.210 nan 0.000 0.434 372 F N 6.337 126.330 119.950 0.072 0.000 2.467 372 F HA 0.380 4.907 4.527 0.000 0.000 0.362 372 F C 0.606 176.421 175.800 0.025 0.000 1.090 372 F CA -0.311 57.710 58.000 0.035 0.000 1.202 372 F CB 1.041 40.049 39.000 0.013 0.000 1.113 372 F HN 0.167 nan 8.300 nan 0.000 0.541 373 V N 0.000 119.979 119.914 0.108 0.000 2.409 373 V HA 0.000 4.120 4.120 0.000 0.000 0.244 373 V CA 0.000 62.344 62.300 0.073 0.000 1.235 373 V CB 0.000 31.845 31.823 0.037 0.000 1.184 373 V HN 0.000 nan 8.190 nan 0.000 0.556