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 1ntk_1_A DATA FIRST_RESID 1 DATA SEQUENCE TATYAQALQS VPETQVSQLD NGLRVASEQS SQPTCTVGVW IDAGSRYESE DATA SEQUENCE KNNGAGYFVE HLAFKGTKNR PGNALEKEVE SMGAHLNAYS TREHTAYYIK DATA SEQUENCE ALSKDLPKAV ELLADIVQNC SLEDSQIEKE RDVILQELQE NDTSMRDVVF DATA SEQUENCE NYLHATAFQG TPLAQSVEGP SENVRKLSRA DLTEYLSRHY KAPRMVLAAA DATA SEQUENCE GGLEHRQLLD LAQKHFSGLS GTYDEDAVPT LSPCRFTGSQ ICHREDGLPL DATA SEQUENCE AHVAIAVEGP GWAHPDNVAL QVANAIIGHY DCTYGGGAHL SSPLASIAAT DATA SEQUENCE NKLCQSFQTF NICYADTGLL GAHFVCDHMS IDDMMFVLQG QWMRLCTSAT DATA SEQUENCE ESEVLRGKNL LRNALVSHLD GTTPVCEDIG RSLLTYGRRI PLAEWESRIA DATA SEQUENCE EVDARVVREV CSKYFYDQCP AVAGFGPIEQ LPDYNRIRSG MFWLRF 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.711 174.700 0.019 0.000 1.109 1 T CA 0.000 62.109 62.100 0.015 0.000 1.349 1 T CB 0.000 68.878 68.868 0.017 0.000 0.612 2 A N 3.451 126.282 122.820 0.018 0.000 2.524 2 A HA 0.482 4.802 4.320 -0.000 0.000 0.271 2 A C 1.161 178.765 177.584 0.034 0.000 1.097 2 A CA 0.441 52.490 52.037 0.019 0.000 0.791 2 A CB -0.587 18.423 19.000 0.017 0.000 1.028 2 A HN 1.063 nan 8.150 nan 0.000 0.518 3 T N 0.817 115.391 114.554 0.034 0.000 2.828 3 T HA 0.212 4.562 4.350 -0.000 0.000 0.290 3 T C 0.958 175.708 174.700 0.084 0.000 1.019 3 T CA 0.331 62.468 62.100 0.062 0.000 1.031 3 T CB 0.295 69.194 68.868 0.052 0.000 1.001 3 T HN 0.698 nan 8.240 nan 0.000 0.531 4 Y N 2.363 122.669 120.300 0.010 0.000 2.097 4 Y HA -0.056 4.494 4.550 -0.000 0.000 0.282 4 Y C 2.601 178.510 175.900 0.015 0.000 1.152 4 Y CA 2.092 60.200 58.100 0.013 0.000 1.136 4 Y CB -1.214 37.255 38.460 0.016 0.000 0.975 4 Y HN 0.842 nan 8.280 nan 0.000 0.498 5 A N 0.720 123.411 122.820 -0.215 0.000 1.869 5 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 5 A C 2.167 179.620 177.584 -0.218 0.000 1.203 5 A CA 2.455 54.324 52.037 -0.279 0.000 0.638 5 A CB -1.102 17.848 19.000 -0.084 0.000 0.831 5 A HN 0.717 nan 8.150 nan 0.000 0.450 6 Q N -0.982 118.754 119.800 -0.107 0.000 2.135 6 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 6 Q C 2.447 178.396 176.000 -0.085 0.000 0.981 6 Q CA 1.386 57.144 55.803 -0.075 0.000 0.856 6 Q CB -0.430 28.288 28.738 -0.032 0.000 0.902 6 Q HN 0.721 nan 8.270 nan 0.000 0.425 7 A N 1.132 123.898 122.820 -0.091 0.000 1.908 7 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 7 A C 2.088 179.615 177.584 -0.094 0.000 1.181 7 A CA 1.166 53.166 52.037 -0.062 0.000 0.627 7 A CB -0.738 18.259 19.000 -0.005 0.000 0.818 7 A HN 0.306 nan 8.150 nan 0.000 0.445 8 L N -1.311 119.797 121.223 -0.192 0.000 2.127 8 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 8 L C 2.773 179.582 176.870 -0.100 0.000 1.089 8 L CA 1.492 56.235 54.840 -0.162 0.000 0.757 8 L CB -0.493 41.411 42.059 -0.259 0.000 0.899 8 L HN 0.370 nan 8.230 nan 0.000 0.434 9 Q N -0.166 119.575 119.800 -0.098 0.000 2.167 9 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 9 Q C 2.506 178.476 176.000 -0.049 0.000 0.970 9 Q CA 1.688 57.450 55.803 -0.069 0.000 0.855 9 Q CB -0.147 28.554 28.738 -0.062 0.000 0.911 9 Q HN 0.561 nan 8.270 nan 0.000 0.438 10 S N -1.451 114.223 115.700 -0.043 0.000 2.447 10 S HA -0.009 4.461 4.470 -0.000 0.000 0.233 10 S C 0.754 175.340 174.600 -0.023 0.000 1.006 10 S CA 0.021 58.204 58.200 -0.028 0.000 0.957 10 S CB -0.225 62.962 63.200 -0.021 0.000 0.773 10 S HN 0.068 nan 8.310 nan 0.000 0.507 11 V N 4.555 124.454 119.914 -0.025 0.000 2.493 11 V HA 0.200 4.320 4.120 -0.000 0.000 0.292 11 V C -1.983 174.099 176.094 -0.021 0.000 1.016 11 V CA -1.312 60.978 62.300 -0.016 0.000 1.097 11 V CB -0.115 31.703 31.823 -0.008 0.000 0.947 11 V HN 0.387 nan 8.190 nan 0.000 0.479 12 P HA 0.115 nan 4.420 nan 0.000 0.268 12 P C -0.035 177.247 177.300 -0.031 0.000 1.205 12 P CA -0.216 62.870 63.100 -0.023 0.000 0.771 12 P CB 0.488 32.178 31.700 -0.017 0.000 0.858 13 E N 1.080 121.256 120.200 -0.041 0.000 2.414 13 E HA 0.067 4.417 4.350 -0.000 0.000 0.263 13 E C -0.322 176.242 176.600 -0.061 0.000 1.000 13 E CA -0.128 56.240 56.400 -0.054 0.000 0.914 13 E CB 0.305 29.967 29.700 -0.063 0.000 0.948 13 E HN 0.407 nan 8.360 nan 0.000 0.444 14 T N 4.371 118.888 114.554 -0.063 0.000 2.799 14 T HA 0.087 4.437 4.350 -0.000 0.000 0.296 14 T C -0.245 174.383 174.700 -0.121 0.000 0.947 14 T CA -0.797 61.261 62.100 -0.070 0.000 1.141 14 T CB 0.691 69.527 68.868 -0.052 0.000 0.891 14 T HN 0.305 nan 8.240 nan 0.000 0.533 15 Q N 2.532 122.216 119.800 -0.193 0.000 2.279 15 Q HA 0.459 4.799 4.340 -0.000 0.000 0.256 15 Q C -0.413 175.342 176.000 -0.409 0.000 0.937 15 Q CA -0.429 55.122 55.803 -0.420 0.000 0.933 15 Q CB 1.568 29.845 28.738 -0.769 0.000 1.189 15 Q HN 0.521 nan 8.270 nan 0.000 0.417 16 V N 1.524 121.277 119.914 -0.267 0.000 2.555 16 V HA 0.642 4.762 4.120 -0.000 0.000 0.302 16 V C -0.171 175.929 176.094 0.010 0.000 1.038 16 V CA -0.569 61.691 62.300 -0.067 0.000 0.887 16 V CB 2.051 33.846 31.823 -0.047 0.000 0.991 16 V HN 0.742 nan 8.190 nan 0.000 0.434 17 S N 2.822 118.602 115.700 0.134 0.000 2.540 17 S HA 0.586 5.056 4.470 -0.000 0.000 0.275 17 S C -1.014 173.626 174.600 0.067 0.000 1.123 17 S CA -0.687 57.595 58.200 0.137 0.000 0.907 17 S CB 2.110 65.464 63.200 0.257 0.000 1.081 17 S HN 0.776 nan 8.310 nan 0.000 0.476 18 Q N 2.161 121.986 119.800 0.043 0.000 2.316 18 Q HA 0.609 4.949 4.340 -0.000 0.000 0.264 18 Q C -0.754 175.260 176.000 0.023 0.000 0.987 18 Q CA -0.527 55.292 55.803 0.026 0.000 0.852 18 Q CB 0.913 29.663 28.738 0.020 0.000 1.287 18 Q HN 0.624 nan 8.270 nan 0.000 0.448 19 L N 2.164 123.400 121.223 0.021 0.000 2.598 19 L HA 0.189 4.529 4.340 -0.000 0.000 0.202 19 L C 0.259 177.144 176.870 0.026 0.000 1.190 19 L CA 0.083 54.938 54.840 0.026 0.000 0.869 19 L CB 0.357 42.438 42.059 0.037 0.000 1.529 19 L HN 0.800 nan 8.230 nan 0.000 0.520 20 D N -1.605 118.813 120.400 0.029 0.000 2.354 20 D HA -0.026 4.614 4.640 -0.000 0.000 0.209 20 D C 1.546 177.866 176.300 0.034 0.000 1.015 20 D CA 0.271 54.283 54.000 0.021 0.000 0.867 20 D CB 0.138 40.947 40.800 0.016 0.000 0.933 20 D HN 0.388 nan 8.370 nan 0.000 0.520 21 N N 0.146 118.880 118.700 0.057 0.000 2.188 21 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 21 N C 1.375 176.943 175.510 0.097 0.000 1.018 21 N CA 1.053 54.155 53.050 0.087 0.000 0.858 21 N CB 0.279 38.827 38.487 0.101 0.000 0.989 21 N HN 0.273 nan 8.380 nan 0.000 0.426 22 G N 0.595 109.436 108.800 0.068 0.000 2.184 22 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.206 22 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.206 22 G C -0.056 174.878 174.900 0.056 0.000 0.995 22 G CA -0.414 44.728 45.100 0.069 0.000 0.651 22 G HN 0.243 nan 8.290 nan 0.000 0.511 23 L N 1.713 122.964 121.223 0.046 0.000 2.418 23 L HA 0.425 4.765 4.340 -0.000 0.000 0.274 23 L C 0.818 177.683 176.870 -0.009 0.000 1.135 23 L CA -0.338 54.508 54.840 0.010 0.000 0.870 23 L CB 0.253 42.307 42.059 -0.008 0.000 1.154 23 L HN 0.227 nan 8.230 nan 0.000 0.462 24 R N 3.249 123.742 120.500 -0.012 0.000 2.441 24 R HA 0.426 4.766 4.340 -0.000 0.000 0.284 24 R C -0.903 175.380 176.300 -0.029 0.000 1.070 24 R CA -0.453 55.643 56.100 -0.007 0.000 1.047 24 R CB 1.543 31.842 30.300 -0.001 0.000 1.016 24 R HN 0.431 nan 8.270 nan 0.000 0.477 25 V N 2.762 122.675 119.914 -0.001 0.000 2.376 25 V HA 0.577 4.696 4.120 -0.000 0.000 0.287 25 V C -0.559 175.598 176.094 0.105 0.000 1.015 25 V CA -0.545 61.750 62.300 -0.009 0.000 0.834 25 V CB 1.409 33.199 31.823 -0.055 0.000 1.001 25 V HN 0.925 nan 8.190 nan 0.000 0.428 26 A N 4.129 126.996 122.820 0.078 0.000 2.401 26 A HA 1.023 5.343 4.320 -0.000 0.000 0.310 26 A C -0.249 177.401 177.584 0.111 0.000 1.075 26 A CA -0.279 51.835 52.037 0.128 0.000 0.746 26 A CB 2.176 21.192 19.000 0.027 0.000 1.277 26 A HN 1.106 nan 8.150 nan 0.000 0.425 27 S N 0.368 116.163 115.700 0.157 0.000 2.579 27 S HA 0.727 5.197 4.470 -0.000 0.000 0.272 27 S C -1.236 173.394 174.600 0.049 0.000 1.141 27 S CA -0.571 57.700 58.200 0.118 0.000 0.843 27 S CB 1.925 65.249 63.200 0.206 0.000 1.122 27 S HN 0.848 nan 8.310 nan 0.000 0.468 28 E N 1.077 121.293 120.200 0.027 0.000 2.316 28 E HA 0.223 4.573 4.350 -0.000 0.000 0.254 28 E C -1.030 175.579 176.600 0.015 0.000 0.902 28 E CA -0.270 56.133 56.400 0.005 0.000 0.801 28 E CB 1.473 31.165 29.700 -0.012 0.000 1.270 28 E HN 0.715 nan 8.360 nan 0.000 0.414 29 Q N 2.402 122.213 119.800 0.019 0.000 2.340 29 Q HA 0.313 4.653 4.340 -0.000 0.000 0.249 29 Q C -0.710 175.296 176.000 0.011 0.000 0.957 29 Q CA 0.071 55.887 55.803 0.022 0.000 0.882 29 Q CB 1.013 29.768 28.738 0.028 0.000 1.235 29 Q HN 0.624 nan 8.270 nan 0.000 0.439 30 S N 0.701 116.409 115.700 0.012 0.000 2.705 30 S HA 0.318 4.788 4.470 -0.000 0.000 0.280 30 S C -0.143 174.463 174.600 0.010 0.000 1.174 30 S CA -0.677 57.527 58.200 0.007 0.000 0.823 30 S CB 1.442 64.644 63.200 0.004 0.000 1.162 30 S HN 0.492 nan 8.310 nan 0.000 0.487 31 S N 0.710 116.415 115.700 0.007 0.000 2.603 31 S HA 0.123 4.593 4.470 -0.000 0.000 0.220 31 S C 0.515 175.121 174.600 0.010 0.000 0.967 31 S CA 0.000 58.205 58.200 0.009 0.000 0.920 31 S CB -0.377 62.827 63.200 0.007 0.000 0.773 31 S HN 0.531 nan 8.310 nan 0.000 0.529 32 Q N 1.358 121.164 119.800 0.009 0.000 2.428 32 Q HA 0.026 4.366 4.340 -0.000 0.000 0.276 32 Q C -1.880 174.128 176.000 0.014 0.000 1.059 32 Q CA -0.678 55.131 55.803 0.010 0.000 0.923 32 Q CB -0.205 28.538 28.738 0.009 0.000 1.283 32 Q HN 0.156 nan 8.270 nan 0.000 0.447 33 P HA -0.007 nan 4.420 nan 0.000 0.245 33 P C 0.196 177.509 177.300 0.022 0.000 1.203 33 P CA 0.687 63.797 63.100 0.017 0.000 0.792 33 P CB 0.430 32.139 31.700 0.015 0.000 0.997 34 T N -2.512 112.055 114.554 0.022 0.000 2.841 34 T HA 0.704 5.054 4.350 -0.000 0.000 0.276 34 T C -0.045 174.674 174.700 0.032 0.000 1.003 34 T CA -0.569 61.548 62.100 0.029 0.000 0.995 34 T CB 1.306 70.191 68.868 0.027 0.000 1.260 34 T HN 0.246 nan 8.240 nan 0.000 0.581 35 C N -1.614 117.711 119.300 0.043 0.000 3.253 35 C HA 0.847 5.307 4.460 -0.000 0.000 0.362 35 C C -1.171 173.862 174.990 0.070 0.000 1.487 35 C CA -0.738 58.309 59.018 0.048 0.000 1.179 35 C CB 0.818 28.589 27.740 0.051 0.000 1.660 35 C HN 1.100 nan 8.230 nan 0.000 0.438 36 T N 1.123 115.725 114.554 0.081 0.000 3.143 36 T HA 0.655 5.005 4.350 -0.000 0.000 0.312 36 T C -0.830 173.964 174.700 0.157 0.000 0.986 36 T CA -0.281 61.895 62.100 0.127 0.000 1.024 36 T CB 1.367 70.290 68.868 0.092 0.000 1.030 36 T HN 0.985 nan 8.240 nan 0.000 0.448 37 V N 1.561 121.598 119.914 0.205 0.000 2.914 37 V HA 1.062 5.182 4.120 -0.000 0.000 0.314 37 V C 0.441 176.723 176.094 0.315 0.000 1.084 37 V CA -0.577 61.857 62.300 0.223 0.000 0.963 37 V CB 2.025 33.944 31.823 0.159 0.000 1.025 37 V HN 1.193 nan 8.190 nan 0.000 0.432 38 G N 0.529 109.549 108.800 0.366 0.000 2.338 38 G HA2 0.536 4.496 3.960 -0.000 0.000 0.295 38 G HA3 0.536 4.496 3.960 -0.000 0.000 0.295 38 G C -1.697 173.411 174.900 0.347 0.000 1.461 38 G CA 0.050 45.348 45.100 0.331 0.000 0.817 38 G HN 1.400 nan 8.290 nan 0.000 0.556 39 V N -0.789 119.208 119.914 0.139 0.000 2.459 39 V HA 0.835 4.955 4.120 -0.000 0.000 0.295 39 V C -0.885 175.188 176.094 -0.034 0.000 1.029 39 V CA -1.065 61.324 62.300 0.149 0.000 0.874 39 V CB 1.524 33.410 31.823 0.106 0.000 0.985 39 V HN 0.709 nan 8.190 nan 0.000 0.438 40 W N 6.353 127.626 121.300 -0.045 0.000 2.376 40 W HA 0.606 5.266 4.660 -0.000 0.000 0.312 40 W C -0.656 175.804 176.519 -0.099 0.000 1.060 40 W CA -0.647 56.648 57.345 -0.083 0.000 1.221 40 W CB 1.935 31.338 29.460 -0.095 0.000 1.281 40 W HN 0.564 nan 8.180 nan 0.000 0.456 41 I N 2.925 123.471 120.570 -0.042 0.000 2.412 41 I HA 0.061 4.231 4.170 -0.000 0.000 0.296 41 I C 0.634 176.760 176.117 0.014 0.000 0.987 41 I CA -0.491 60.755 61.300 -0.091 0.000 1.180 41 I CB 1.516 39.326 38.000 -0.317 0.000 1.340 41 I HN 0.162 nan 8.210 nan 0.000 0.455 42 D N 5.922 126.328 120.400 0.010 0.000 2.885 42 D HA 0.323 4.963 4.640 -0.000 0.000 0.234 42 D C -0.401 175.757 176.300 -0.237 0.000 1.129 42 D CA 0.254 54.288 54.000 0.057 0.000 0.991 42 D CB 0.106 40.946 40.800 0.067 0.000 1.137 42 D HN 0.580 nan 8.370 nan 0.000 0.459 43 A N -0.167 122.556 122.820 -0.162 0.000 2.398 43 A HA 0.733 5.053 4.320 -0.000 0.000 0.301 43 A C 0.399 178.004 177.584 0.034 0.000 1.041 43 A CA -0.338 51.509 52.037 -0.317 0.000 0.711 43 A CB 1.994 20.908 19.000 -0.143 0.000 1.240 43 A HN 0.307 nan 8.150 nan 0.000 0.420 44 G N -0.031 108.885 108.800 0.195 0.000 3.420 44 G HA2 0.509 4.469 3.960 -0.000 0.000 0.183 44 G HA3 0.509 4.469 3.960 -0.000 0.000 0.183 44 G C 0.619 175.660 174.900 0.235 0.000 1.315 44 G CA 0.803 46.052 45.100 0.249 0.000 0.958 44 G HN 1.669 nan 8.290 nan 0.000 0.745 45 S N -1.583 114.215 115.700 0.163 0.000 2.661 45 S HA 0.175 4.645 4.470 -0.000 0.000 0.275 45 S C 1.554 176.171 174.600 0.028 0.000 1.075 45 S CA 0.387 58.643 58.200 0.093 0.000 1.251 45 S CB 0.419 63.635 63.200 0.027 0.000 1.167 45 S HN 0.378 nan 8.310 nan 0.000 0.648 46 R N 0.145 120.623 120.500 -0.036 0.000 2.235 46 R HA 0.133 4.473 4.340 -0.000 0.000 0.213 46 R C 0.701 176.889 176.300 -0.187 0.000 1.059 46 R CA 0.958 56.949 56.100 -0.182 0.000 0.997 46 R CB -0.173 29.926 30.300 -0.335 0.000 0.884 46 R HN 0.552 nan 8.270 nan 0.000 0.462 47 Y N 0.314 120.595 120.300 -0.031 0.000 2.500 47 Y HA 0.159 4.709 4.550 -0.000 0.000 0.270 47 Y C 0.579 176.505 175.900 0.043 0.000 1.134 47 Y CA 0.027 58.121 58.100 -0.010 0.000 1.293 47 Y CB 0.403 38.784 38.460 -0.133 0.000 1.063 47 Y HN 0.067 nan 8.280 nan 0.000 0.534 48 E N -0.041 120.275 120.200 0.193 0.000 2.385 48 E HA 0.312 4.662 4.350 -0.000 0.000 0.254 48 E C 0.050 176.716 176.600 0.110 0.000 1.228 48 E CA -0.138 56.370 56.400 0.181 0.000 0.956 48 E CB 0.811 30.592 29.700 0.136 0.000 1.116 48 E HN 0.095 nan 8.360 nan 0.000 0.507 49 S N -0.571 115.186 115.700 0.095 0.000 2.667 49 S HA 0.216 4.686 4.470 -0.000 0.000 0.292 49 S C 0.706 175.330 174.600 0.039 0.000 1.126 49 S CA -0.722 57.515 58.200 0.060 0.000 0.881 49 S CB 1.657 64.897 63.200 0.067 0.000 1.132 49 S HN 0.499 nan 8.310 nan 0.000 0.492 50 E N 0.969 121.184 120.200 0.025 0.000 2.197 50 E HA -0.205 4.144 4.350 -0.000 0.000 0.205 50 E C 1.416 178.025 176.600 0.015 0.000 1.029 50 E CA 2.152 58.561 56.400 0.016 0.000 0.828 50 E CB -0.146 29.560 29.700 0.011 0.000 0.737 50 E HN 0.712 nan 8.360 nan 0.000 0.464 51 K N -0.940 119.472 120.400 0.020 0.000 2.334 51 K HA 0.063 4.383 4.320 -0.000 0.000 0.195 51 K C 0.987 177.593 176.600 0.011 0.000 1.045 51 K CA 0.787 57.081 56.287 0.013 0.000 1.004 51 K CB 0.214 32.721 32.500 0.011 0.000 0.837 51 K HN 0.128 nan 8.250 nan 0.000 0.510 52 N N 0.770 119.486 118.700 0.025 0.000 2.214 52 N HA -0.053 4.687 4.740 -0.000 0.000 0.214 52 N C -0.424 175.082 175.510 -0.007 0.000 1.132 52 N CA -0.275 52.782 53.050 0.011 0.000 0.856 52 N CB -0.424 38.090 38.487 0.044 0.000 1.020 52 N HN 0.066 nan 8.380 nan 0.000 0.509 53 N N 0.209 118.915 118.700 0.010 0.000 2.357 53 N HA 0.198 4.938 4.740 -0.000 0.000 0.257 53 N C 0.807 176.320 175.510 0.004 0.000 1.250 53 N CA 1.179 54.232 53.050 0.005 0.000 0.862 53 N CB 0.080 38.571 38.487 0.006 0.000 1.066 53 N HN 0.457 nan 8.380 nan 0.000 0.468 54 G N 1.593 110.395 108.800 0.003 0.000 2.176 54 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.232 54 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.232 54 G C 0.847 175.794 174.900 0.078 0.000 0.986 54 G CA 0.432 45.573 45.100 0.068 0.000 0.643 54 G HN 0.815 nan 8.290 nan 0.000 0.522 55 A N 0.451 123.203 122.820 -0.114 0.000 1.877 55 A HA 0.301 4.621 4.320 -0.000 0.000 0.216 55 A C 2.828 180.161 177.584 -0.418 0.000 1.186 55 A CA 2.518 54.361 52.037 -0.325 0.000 0.620 55 A CB -1.123 17.504 19.000 -0.621 0.000 0.822 55 A HN 1.634 nan 8.150 nan 0.000 0.443 56 G N -1.778 106.711 108.800 -0.519 0.000 2.446 56 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 56 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 56 G C 1.570 176.505 174.900 0.058 0.000 1.168 56 G CA 1.320 46.303 45.100 -0.195 0.000 0.771 56 G HN 0.524 nan 8.290 nan 0.000 0.551 57 Y N 0.404 120.692 120.300 -0.021 0.000 2.128 57 Y HA -0.092 4.458 4.550 -0.000 0.000 0.284 57 Y C 2.406 178.371 175.900 0.107 0.000 1.154 57 Y CA 1.517 59.645 58.100 0.048 0.000 1.149 57 Y CB -0.530 37.942 38.460 0.020 0.000 0.976 57 Y HN 0.208 nan 8.280 nan 0.000 0.505 58 F N -1.117 118.806 119.950 -0.044 0.000 2.134 58 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 58 F C 2.277 178.012 175.800 -0.108 0.000 1.097 58 F CA 1.357 59.276 58.000 -0.135 0.000 1.264 58 F CB -0.268 38.658 39.000 -0.123 0.000 1.001 58 F HN -0.128 nan 8.300 nan 0.000 0.479 59 V N 0.225 120.216 119.914 0.129 0.000 2.261 59 V HA -0.352 3.768 4.120 -0.000 0.000 0.246 59 V C 2.251 178.369 176.094 0.041 0.000 1.047 59 V CA 2.320 64.660 62.300 0.067 0.000 1.015 59 V CB -0.706 31.139 31.823 0.037 0.000 0.642 59 V HN 0.410 nan 8.190 nan 0.000 0.446 60 E N -0.522 119.694 120.200 0.027 0.000 2.086 60 E HA -0.319 4.031 4.350 -0.000 0.000 0.200 60 E C 2.176 178.623 176.600 -0.256 0.000 1.012 60 E CA 1.978 58.324 56.400 -0.090 0.000 0.812 60 E CB -0.282 29.315 29.700 -0.173 0.000 0.743 60 E HN 0.722 nan 8.360 nan 0.000 0.453 61 H N -0.572 118.303 119.070 -0.326 0.000 2.489 61 H HA -0.092 4.464 4.556 -0.000 0.000 0.295 61 H C 1.998 177.211 175.328 -0.192 0.000 1.082 61 H CA 1.265 57.131 56.048 -0.304 0.000 1.295 61 H CB 0.246 29.774 29.762 -0.390 0.000 1.380 61 H HN 0.284 nan 8.280 nan 0.000 0.548 62 L N -0.725 120.487 121.223 -0.019 0.000 2.470 62 L HA 0.134 4.474 4.340 -0.000 0.000 0.219 62 L C 2.765 179.578 176.870 -0.095 0.000 1.071 62 L CA 0.417 55.250 54.840 -0.013 0.000 0.850 62 L CB -0.061 42.029 42.059 0.052 0.000 1.040 62 L HN 0.087 nan 8.230 nan 0.000 0.475 63 A N 0.536 123.226 122.820 -0.216 0.000 2.009 63 A HA -0.229 4.091 4.320 -0.000 0.000 0.222 63 A C 1.881 179.371 177.584 -0.158 0.000 1.175 63 A CA 1.844 53.684 52.037 -0.328 0.000 0.651 63 A CB -0.807 17.854 19.000 -0.566 0.000 0.815 63 A HN 0.498 nan 8.150 nan 0.000 0.459 64 F N -1.735 118.181 119.950 -0.058 0.000 2.695 64 F HA 0.147 4.674 4.527 -0.000 0.000 0.303 64 F C 1.509 177.279 175.800 -0.050 0.000 1.091 64 F CA -0.368 57.594 58.000 -0.064 0.000 1.300 64 F CB 0.490 39.452 39.000 -0.062 0.000 1.071 64 F HN -0.040 nan 8.300 nan 0.000 0.578 65 K N 1.097 121.553 120.400 0.094 0.000 2.487 65 K HA 0.282 4.602 4.320 -0.000 0.000 0.192 65 K C 0.708 177.328 176.600 0.033 0.000 1.027 65 K CA 0.379 56.698 56.287 0.054 0.000 1.054 65 K CB -0.045 32.475 32.500 0.032 0.000 0.824 65 K HN 0.323 nan 8.250 nan 0.000 0.510 66 G N 0.714 109.533 108.800 0.031 0.000 2.306 66 G HA2 0.007 3.966 3.960 -0.000 0.000 0.340 66 G HA3 0.007 3.966 3.960 -0.000 0.000 0.340 66 G C -0.525 174.374 174.900 -0.003 0.000 1.630 66 G CA -0.495 44.612 45.100 0.010 0.000 0.937 66 G HN 0.056 nan 8.290 nan 0.000 0.693 67 T N -0.902 113.646 114.554 -0.011 0.000 2.807 67 T HA 0.699 5.049 4.350 -0.000 0.000 0.277 67 T C 1.218 175.905 174.700 -0.022 0.000 1.006 67 T CA -0.422 61.664 62.100 -0.022 0.000 1.006 67 T CB 1.872 70.721 68.868 -0.031 0.000 1.274 67 T HN 0.399 nan 8.240 nan 0.000 0.569 68 K N 1.018 121.403 120.400 -0.025 0.000 2.026 68 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 68 K C 1.764 178.352 176.600 -0.021 0.000 1.048 68 K CA 1.713 57.987 56.287 -0.022 0.000 0.929 68 K CB -0.920 31.566 32.500 -0.023 0.000 0.713 68 K HN 0.658 nan 8.250 nan 0.000 0.439 69 N N 0.312 118.996 118.700 -0.025 0.000 2.446 69 N HA -0.026 4.714 4.740 -0.000 0.000 0.179 69 N C -0.028 175.467 175.510 -0.024 0.000 1.054 69 N CA 0.394 53.430 53.050 -0.024 0.000 0.905 69 N CB 0.206 38.677 38.487 -0.027 0.000 0.973 69 N HN 0.017 nan 8.380 nan 0.000 0.448 70 R N 0.334 120.819 120.500 -0.025 0.000 2.607 70 R HA 0.312 4.652 4.340 -0.000 0.000 0.278 70 R C -2.885 173.404 176.300 -0.017 0.000 1.637 70 R CA -1.503 54.583 56.100 -0.024 0.000 1.325 70 R CB 1.758 32.039 30.300 -0.031 0.000 1.211 70 R HN 0.050 nan 8.270 nan 0.000 0.565 71 P HA 0.171 nan 4.420 nan 0.000 0.282 71 P C 0.801 178.097 177.300 -0.006 0.000 1.249 71 P CA 0.179 63.273 63.100 -0.009 0.000 0.806 71 P CB 1.335 33.029 31.700 -0.009 0.000 0.984 72 G N 3.225 112.025 108.800 -0.000 0.000 2.685 72 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.329 72 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.329 72 G C 1.249 176.149 174.900 -0.001 0.000 1.271 72 G CA 1.055 46.157 45.100 0.003 0.000 1.003 72 G HN 0.584 nan 8.290 nan 0.000 0.549 73 N N 1.161 119.857 118.700 -0.006 0.000 2.036 73 N HA -0.156 4.584 4.740 -0.000 0.000 0.199 73 N C 2.680 178.177 175.510 -0.022 0.000 1.036 73 N CA 2.312 55.354 53.050 -0.014 0.000 0.870 73 N CB -0.409 38.069 38.487 -0.015 0.000 1.055 73 N HN 1.084 nan 8.380 nan 0.000 0.436 74 A N 1.578 124.385 122.820 -0.021 0.000 1.771 74 A HA -0.331 3.989 4.320 -0.000 0.000 0.290 74 A C 2.103 179.664 177.584 -0.040 0.000 3.024 74 A CA 2.267 54.288 52.037 -0.028 0.000 0.911 74 A CB -1.504 17.482 19.000 -0.024 0.000 0.802 74 A HN 0.342 nan 8.150 nan 0.000 0.514 75 L N -1.227 119.972 121.223 -0.040 0.000 1.963 75 L HA -0.306 4.034 4.340 -0.000 0.000 0.220 75 L C 2.769 179.585 176.870 -0.089 0.000 1.076 75 L CA 2.381 57.184 54.840 -0.063 0.000 0.772 75 L CB -0.636 41.393 42.059 -0.050 0.000 0.892 75 L HN 0.636 nan 8.230 nan 0.000 0.435 76 E N -0.241 119.909 120.200 -0.082 0.000 2.048 76 E HA -0.331 4.019 4.350 -0.000 0.000 0.202 76 E C 2.141 178.689 176.600 -0.086 0.000 1.021 76 E CA 1.964 58.306 56.400 -0.096 0.000 0.825 76 E CB -0.183 29.478 29.700 -0.064 0.000 0.756 76 E HN 0.424 nan 8.360 nan 0.000 0.454 77 K N 0.500 120.862 120.400 -0.062 0.000 2.218 77 K HA -0.185 4.135 4.320 -0.000 0.000 0.205 77 K C 2.104 178.670 176.600 -0.057 0.000 1.046 77 K CA 1.141 57.395 56.287 -0.054 0.000 0.933 77 K CB -0.022 32.455 32.500 -0.039 0.000 0.728 77 K HN 0.187 nan 8.250 nan 0.000 0.454 78 E N 0.263 120.425 120.200 -0.063 0.000 2.033 78 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 78 E C 2.205 178.763 176.600 -0.070 0.000 0.979 78 E CA 0.956 57.320 56.400 -0.060 0.000 0.802 78 E CB 0.011 29.674 29.700 -0.061 0.000 0.763 78 E HN 0.048 nan 8.360 nan 0.000 0.449 79 V N 1.856 121.713 119.914 -0.095 0.000 2.220 79 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 79 V C 2.211 178.238 176.094 -0.112 0.000 1.049 79 V CA 2.058 64.290 62.300 -0.112 0.000 1.003 79 V CB -0.648 31.076 31.823 -0.166 0.000 0.634 79 V HN 0.236 nan 8.190 nan 0.000 0.444 80 E N 0.303 120.430 120.200 -0.123 0.000 2.070 80 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 80 E C 2.369 178.920 176.600 -0.083 0.000 1.004 80 E CA 1.846 58.173 56.400 -0.120 0.000 0.805 80 E CB -0.282 29.354 29.700 -0.105 0.000 0.744 80 E HN 0.507 nan 8.360 nan 0.000 0.451 81 S N 0.636 116.299 115.700 -0.063 0.000 2.419 81 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 81 S C 1.861 176.441 174.600 -0.034 0.000 1.016 81 S CA 1.257 59.431 58.200 -0.043 0.000 0.974 81 S CB -0.128 63.051 63.200 -0.036 0.000 0.786 81 S HN 0.389 nan 8.310 nan 0.000 0.492 82 M N -0.304 119.273 119.600 -0.038 0.000 2.494 82 M HA 0.413 4.893 4.480 -0.000 0.000 0.232 82 M C 1.074 177.364 176.300 -0.017 0.000 1.137 82 M CA 0.615 55.901 55.300 -0.023 0.000 1.012 82 M CB -0.135 32.452 32.600 -0.022 0.000 1.567 82 M HN 0.181 nan 8.290 nan 0.000 0.486 83 G N 1.254 110.033 108.800 -0.034 0.000 2.179 83 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 83 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 83 G C 0.169 175.067 174.900 -0.004 0.000 1.010 83 G CA 0.301 45.386 45.100 -0.026 0.000 0.736 83 G HN 0.973 nan 8.290 nan 0.000 0.513 84 A N -0.407 122.393 122.820 -0.032 0.000 2.242 84 A HA 0.794 5.114 4.320 -0.000 0.000 0.304 84 A C 0.116 177.647 177.584 -0.088 0.000 1.100 84 A CA -0.485 51.569 52.037 0.029 0.000 0.860 84 A CB 0.657 19.664 19.000 0.012 0.000 1.168 84 A HN 0.508 nan 8.150 nan 0.000 0.503 85 H N -0.147 118.914 119.070 -0.013 0.000 2.589 85 H HA 0.411 4.967 4.556 -0.000 0.000 0.335 85 H C -1.561 173.724 175.328 -0.072 0.000 1.019 85 H CA -0.523 55.510 56.048 -0.026 0.000 1.213 85 H CB 1.706 31.484 29.762 0.026 0.000 1.472 85 H HN 0.395 nan 8.280 nan 0.000 0.508 86 L N 4.259 125.412 121.223 -0.118 0.000 2.287 86 L HA 0.366 4.706 4.340 -0.000 0.000 0.287 86 L C -0.449 176.250 176.870 -0.286 0.000 1.022 86 L CA -0.220 54.444 54.840 -0.294 0.000 0.814 86 L CB 0.738 42.456 42.059 -0.568 0.000 1.217 86 L HN 0.616 nan 8.230 nan 0.000 0.420 87 N N 3.359 121.858 118.700 -0.335 0.000 2.647 87 N HA 0.905 5.645 4.740 -0.000 0.000 0.266 87 N C -1.855 173.429 175.510 -0.376 0.000 1.373 87 N CA -0.018 52.846 53.050 -0.310 0.000 0.807 87 N CB 2.481 40.729 38.487 -0.397 0.000 1.513 87 N HN 0.789 nan 8.380 nan 0.000 0.505 88 A N 0.445 123.151 122.820 -0.189 0.000 2.601 88 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 88 A C -2.098 175.410 177.584 -0.126 0.000 1.075 88 A CA -0.558 51.310 52.037 -0.281 0.000 0.671 88 A CB 1.016 19.914 19.000 -0.169 0.000 1.277 88 A HN 0.781 nan 8.150 nan 0.000 0.417 89 Y N -1.716 118.451 120.300 -0.221 0.000 2.713 89 Y HA 0.794 5.344 4.550 -0.000 0.000 0.335 89 Y C -0.604 175.230 175.900 -0.109 0.000 1.222 89 Y CA -0.438 57.611 58.100 -0.086 0.000 1.061 89 Y CB 0.999 39.486 38.460 0.045 0.000 1.314 89 Y HN 1.466 nan 8.280 nan 0.000 0.453 90 S N 0.019 115.897 115.700 0.297 0.000 2.543 90 S HA 0.724 5.194 4.470 -0.000 0.000 0.271 90 S C -0.800 173.965 174.600 0.275 0.000 1.148 90 S CA -0.165 58.167 58.200 0.220 0.000 0.914 90 S CB 1.551 64.827 63.200 0.127 0.000 1.096 90 S HN 1.330 nan 8.310 nan 0.000 0.471 91 T N -0.106 114.614 114.554 0.277 0.000 2.708 91 T HA 0.539 4.889 4.350 -0.000 0.000 0.256 91 T C 0.861 175.649 174.700 0.147 0.000 0.946 91 T CA -0.983 61.248 62.100 0.218 0.000 1.039 91 T CB 0.643 69.692 68.868 0.301 0.000 1.557 91 T HN 0.530 nan 8.240 nan 0.000 0.576 92 R N 0.356 120.931 120.500 0.125 0.000 2.193 92 R HA 0.157 4.497 4.340 -0.000 0.000 0.213 92 R C 1.919 178.235 176.300 0.027 0.000 1.055 92 R CA 1.018 57.127 56.100 0.014 0.000 0.995 92 R CB 0.045 30.250 30.300 -0.157 0.000 0.893 92 R HN 0.683 nan 8.270 nan 0.000 0.459 93 E N -1.461 118.757 120.200 0.030 0.000 2.421 93 E HA 0.092 4.442 4.350 -0.000 0.000 0.209 93 E C -0.265 176.235 176.600 -0.167 0.000 0.871 93 E CA 0.173 56.512 56.400 -0.102 0.000 1.064 93 E CB 0.738 30.265 29.700 -0.290 0.000 1.075 93 E HN 0.396 nan 8.360 nan 0.000 0.513 94 H N -0.818 118.426 119.070 0.290 0.000 2.834 94 H HA 0.504 5.060 4.556 -0.000 0.000 0.369 94 H C -0.811 174.576 175.328 0.099 0.000 1.174 94 H CA -0.762 55.410 56.048 0.205 0.000 1.165 94 H CB 2.206 32.135 29.762 0.278 0.000 1.820 94 H HN -0.217 nan 8.280 nan 0.000 0.558 95 T N 0.811 115.404 114.554 0.065 0.000 2.952 95 T HA 0.718 5.068 4.350 -0.000 0.000 0.305 95 T C -1.159 173.162 174.700 -0.633 0.000 1.064 95 T CA -0.751 61.196 62.100 -0.254 0.000 1.008 95 T CB 1.623 70.396 68.868 -0.159 0.000 1.078 95 T HN 0.777 nan 8.240 nan 0.000 0.459 96 A N 2.299 124.464 122.820 -1.092 0.000 2.515 96 A HA 0.845 5.164 4.320 -0.000 0.000 0.298 96 A C -2.179 174.670 177.584 -1.224 0.000 1.059 96 A CA -0.806 50.397 52.037 -1.390 0.000 0.698 96 A CB 1.306 19.109 19.000 -1.994 0.000 1.289 96 A HN 0.813 nan 8.150 nan 0.000 0.404 97 Y N 1.010 120.942 120.300 -0.614 0.000 2.322 97 Y HA 0.531 5.081 4.550 -0.000 0.000 0.324 97 Y C -0.627 175.125 175.900 -0.246 0.000 1.027 97 Y CA -0.582 57.325 58.100 -0.322 0.000 1.179 97 Y CB 1.475 39.881 38.460 -0.089 0.000 1.136 97 Y HN 0.749 nan 8.280 nan 0.000 0.449 98 Y N 0.642 120.917 120.300 -0.043 0.000 2.570 98 Y HA 0.905 5.455 4.550 -0.000 0.000 0.345 98 Y C -1.271 174.675 175.900 0.077 0.000 1.014 98 Y CA -2.123 55.998 58.100 0.035 0.000 1.063 98 Y CB 1.584 40.107 38.460 0.106 0.000 1.272 98 Y HN 0.395 nan 8.280 nan 0.000 0.477 99 I N 2.987 123.714 120.570 0.261 0.000 2.436 99 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 99 I C -0.856 175.396 176.117 0.225 0.000 1.010 99 I CA -1.032 60.362 61.300 0.156 0.000 1.098 99 I CB 2.045 40.089 38.000 0.073 0.000 1.266 99 I HN 0.628 nan 8.210 nan 0.000 0.434 100 K N 5.285 125.822 120.400 0.228 0.000 2.201 100 K HA 0.810 5.130 4.320 -0.000 0.000 0.278 100 K C -0.667 176.024 176.600 0.151 0.000 1.027 100 K CA -0.352 56.048 56.287 0.189 0.000 0.909 100 K CB 2.069 34.670 32.500 0.168 0.000 1.062 100 K HN 0.713 nan 8.250 nan 0.000 0.465 101 A N 2.609 125.495 122.820 0.110 0.000 2.612 101 A HA 0.351 4.671 4.320 -0.000 0.000 0.293 101 A C -1.560 176.063 177.584 0.064 0.000 1.075 101 A CA -0.872 51.217 52.037 0.086 0.000 0.680 101 A CB 0.758 19.797 19.000 0.066 0.000 1.279 101 A HN 0.561 nan 8.150 nan 0.000 0.411 102 L N 1.555 122.810 121.223 0.053 0.000 2.601 102 L HA 0.085 4.425 4.340 -0.000 0.000 0.277 102 L C 2.046 178.938 176.870 0.037 0.000 1.219 102 L CA 1.432 56.296 54.840 0.040 0.000 0.915 102 L CB 0.771 42.849 42.059 0.032 0.000 1.160 102 L HN 1.061 nan 8.230 nan 0.000 0.494 103 S N 3.813 119.534 115.700 0.035 0.000 2.419 103 S HA -0.213 4.257 4.470 -0.000 0.000 0.235 103 S C 1.671 176.289 174.600 0.031 0.000 1.019 103 S CA 1.459 59.680 58.200 0.034 0.000 0.982 103 S CB -0.359 62.859 63.200 0.030 0.000 0.789 103 S HN 0.783 nan 8.310 nan 0.000 0.490 104 K N -0.140 120.276 120.400 0.026 0.000 2.555 104 K HA 0.039 4.359 4.320 -0.000 0.000 0.193 104 K C -0.013 176.601 176.600 0.024 0.000 1.032 104 K CA 1.141 57.442 56.287 0.023 0.000 1.004 104 K CB -0.097 32.414 32.500 0.019 0.000 0.804 104 K HN 0.218 nan 8.250 nan 0.000 0.496 105 D N 0.760 121.175 120.400 0.026 0.000 2.559 105 D HA 0.038 4.678 4.640 -0.000 0.000 0.234 105 D C 0.865 177.182 176.300 0.028 0.000 1.226 105 D CA -0.161 53.853 54.000 0.023 0.000 0.830 105 D CB 0.632 41.444 40.800 0.019 0.000 1.028 105 D HN 0.097 nan 8.370 nan 0.000 0.492 106 L N 1.315 122.559 121.223 0.035 0.000 2.046 106 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 106 L C -0.893 176.004 176.870 0.045 0.000 1.077 106 L CA 2.019 56.885 54.840 0.044 0.000 0.747 106 L CB -0.924 41.163 42.059 0.046 0.000 0.896 106 L HN -0.017 nan 8.230 nan 0.000 0.432 107 P HA -0.230 nan 4.420 nan 0.000 0.213 107 P C 1.504 178.808 177.300 0.007 0.000 1.170 107 P CA 1.658 64.793 63.100 0.059 0.000 0.902 107 P CB -0.022 31.715 31.700 0.061 0.000 0.789 108 K N -0.656 119.737 120.400 -0.011 0.000 2.148 108 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 108 K C 1.995 178.559 176.600 -0.060 0.000 1.050 108 K CA 1.128 57.383 56.287 -0.054 0.000 0.942 108 K CB -0.719 31.759 32.500 -0.037 0.000 0.724 108 K HN -0.071 nan 8.250 nan 0.000 0.446 109 A N 0.524 123.334 122.820 -0.018 0.000 1.869 109 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 109 A C 2.218 179.805 177.584 0.006 0.000 1.203 109 A CA 2.230 54.269 52.037 0.003 0.000 0.638 109 A CB -1.030 17.993 19.000 0.038 0.000 0.831 109 A HN 0.146 nan 8.150 nan 0.000 0.450 110 V N 0.007 119.935 119.914 0.023 0.000 2.295 110 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 110 V C 2.527 178.579 176.094 -0.070 0.000 1.049 110 V CA 2.410 64.754 62.300 0.074 0.000 1.024 110 V CB -0.945 30.969 31.823 0.151 0.000 0.648 110 V HN 0.785 nan 8.190 nan 0.000 0.447 111 E N -0.048 119.952 120.200 -0.333 0.000 2.065 111 E HA -0.293 4.057 4.350 -0.000 0.000 0.201 111 E C 2.166 178.597 176.600 -0.281 0.000 1.016 111 E CA 1.768 57.811 56.400 -0.594 0.000 0.818 111 E CB -0.143 29.219 29.700 -0.563 0.000 0.749 111 E HN 0.365 nan 8.360 nan 0.000 0.453 112 L N 0.480 121.604 121.223 -0.166 0.000 2.042 112 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 112 L C 2.388 179.214 176.870 -0.075 0.000 1.076 112 L CA 1.214 55.989 54.840 -0.109 0.000 0.749 112 L CB -0.955 41.051 42.059 -0.087 0.000 0.893 112 L HN 0.289 nan 8.230 nan 0.000 0.432 113 L N -0.714 120.499 121.223 -0.017 0.000 1.989 113 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 113 L C 2.647 179.529 176.870 0.019 0.000 1.071 113 L CA 2.065 56.945 54.840 0.066 0.000 0.749 113 L CB -1.710 40.473 42.059 0.208 0.000 0.890 113 L HN 0.279 nan 8.230 nan 0.000 0.431 114 A N -0.508 122.236 122.820 -0.127 0.000 1.852 114 A HA -0.334 3.986 4.320 -0.000 0.000 0.217 114 A C 2.185 179.607 177.584 -0.270 0.000 1.215 114 A CA 2.221 53.939 52.037 -0.531 0.000 0.641 114 A CB -1.149 17.351 19.000 -0.834 0.000 0.838 114 A HN 0.456 nan 8.150 nan 0.000 0.450 115 D N -0.234 120.042 120.400 -0.206 0.000 2.154 115 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 115 D C 1.754 177.998 176.300 -0.093 0.000 1.003 115 D CA 1.892 55.815 54.000 -0.128 0.000 0.849 115 D CB -0.361 40.376 40.800 -0.105 0.000 0.942 115 D HN 0.500 nan 8.370 nan 0.000 0.446 116 I N -0.431 120.088 120.570 -0.084 0.000 2.127 116 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 116 I C 2.530 178.574 176.117 -0.123 0.000 1.075 116 I CA 0.713 61.960 61.300 -0.088 0.000 1.334 116 I CB -0.171 37.790 38.000 -0.066 0.000 1.040 116 I HN -0.036 nan 8.210 nan 0.000 0.405 117 V N -0.115 119.746 119.914 -0.089 0.000 2.667 117 V HA -0.221 3.899 4.120 -0.000 0.000 0.252 117 V C 2.114 178.269 176.094 0.102 0.000 1.065 117 V CA 1.638 63.949 62.300 0.019 0.000 1.083 117 V CB -0.293 31.585 31.823 0.092 0.000 0.692 117 V HN 0.468 nan 8.190 nan 0.000 0.468 118 Q N -0.260 119.541 119.800 0.002 0.000 2.389 118 Q HA 0.092 4.432 4.340 -0.000 0.000 0.201 118 Q C 0.992 176.980 176.000 -0.020 0.000 0.956 118 Q CA 0.808 56.611 55.803 0.000 0.000 0.871 118 Q CB 0.095 28.798 28.738 -0.059 0.000 0.990 118 Q HN 0.631 nan 8.270 nan 0.000 0.554 119 N N 0.310 118.983 118.700 -0.044 0.000 2.597 119 N HA 0.138 4.878 4.740 -0.000 0.000 0.269 119 N C -0.941 174.545 175.510 -0.041 0.000 1.204 119 N CA -0.304 52.722 53.050 -0.041 0.000 0.947 119 N CB 0.405 38.866 38.487 -0.044 0.000 1.258 119 N HN 0.135 nan 8.380 nan 0.000 0.508 120 C N 0.682 119.955 119.300 -0.045 0.000 2.677 120 C HA 0.081 4.541 4.460 -0.000 0.000 0.398 120 C C 2.041 177.006 174.990 -0.040 0.000 1.378 120 C CA -0.089 58.900 59.018 -0.049 0.000 1.543 120 C CB -1.530 26.168 27.740 -0.069 0.000 2.356 120 C HN 0.567 nan 8.230 nan 0.000 0.609 121 S N 3.866 119.548 115.700 -0.030 0.000 2.404 121 S HA -0.207 4.263 4.470 -0.000 0.000 0.230 121 S C 1.254 175.839 174.600 -0.026 0.000 1.046 121 S CA 2.046 60.231 58.200 -0.024 0.000 1.135 121 S CB -0.428 62.763 63.200 -0.016 0.000 1.056 121 S HN 1.028 nan 8.310 nan 0.000 0.426 122 L N -0.110 121.100 121.223 -0.020 0.000 3.754 122 L HA -0.145 4.195 4.340 -0.000 0.000 0.410 122 L C -0.123 176.738 176.870 -0.015 0.000 1.230 122 L CA -0.493 54.336 54.840 -0.019 0.000 0.901 122 L CB -1.730 40.306 42.059 -0.039 0.000 1.982 122 L HN 0.244 nan 8.230 nan 0.000 0.822 123 E N 0.898 121.093 120.200 -0.007 0.000 2.608 123 E HA -0.092 4.258 4.350 -0.000 0.000 0.259 123 E C 1.244 177.842 176.600 -0.002 0.000 0.951 123 E CA 0.470 56.867 56.400 -0.006 0.000 0.945 123 E CB 0.429 30.128 29.700 -0.000 0.000 0.916 123 E HN 0.148 nan 8.360 nan 0.000 0.477 124 D N 1.879 122.273 120.400 -0.009 0.000 2.158 124 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 124 D C 1.514 177.817 176.300 0.005 0.000 0.995 124 D CA 1.746 55.740 54.000 -0.010 0.000 0.846 124 D CB 0.053 40.842 40.800 -0.018 0.000 0.941 124 D HN 0.511 nan 8.370 nan 0.000 0.456 125 S N 0.107 115.812 115.700 0.007 0.000 2.423 125 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 125 S C 1.894 176.509 174.600 0.025 0.000 1.014 125 S CA 0.726 58.934 58.200 0.013 0.000 0.965 125 S CB -0.023 63.182 63.200 0.008 0.000 0.785 125 S HN 0.070 nan 8.310 nan 0.000 0.495 126 Q N 1.516 121.334 119.800 0.030 0.000 2.096 126 Q HA 0.242 4.582 4.340 -0.000 0.000 0.197 126 Q C 1.953 178.002 176.000 0.083 0.000 0.964 126 Q CA 1.268 57.098 55.803 0.045 0.000 0.838 126 Q CB -0.565 28.196 28.738 0.039 0.000 0.906 126 Q HN 0.659 nan 8.270 nan 0.000 0.444 127 I N 0.853 121.480 120.570 0.096 0.000 2.248 127 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 127 I C 1.831 178.074 176.117 0.210 0.000 1.107 127 I CA 1.120 62.531 61.300 0.184 0.000 1.373 127 I CB -0.334 37.689 38.000 0.038 0.000 1.055 127 I HN 0.229 nan 8.210 nan 0.000 0.418 128 E N 1.136 121.398 120.200 0.103 0.000 2.046 128 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 128 E C 2.134 178.775 176.600 0.069 0.000 0.982 128 E CA 1.107 57.557 56.400 0.084 0.000 0.800 128 E CB -0.200 29.525 29.700 0.042 0.000 0.756 128 E HN 0.445 nan 8.360 nan 0.000 0.449 129 K N 0.658 121.087 120.400 0.048 0.000 2.026 129 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 129 K C 1.983 178.579 176.600 -0.007 0.000 1.048 129 K CA 1.173 57.473 56.287 0.021 0.000 0.929 129 K CB 0.064 32.575 32.500 0.018 0.000 0.713 129 K HN -0.037 nan 8.250 nan 0.000 0.439 130 E N 0.361 120.555 120.200 -0.010 0.000 2.153 130 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 130 E C 1.881 178.268 176.600 -0.355 0.000 0.988 130 E CA 0.881 57.187 56.400 -0.157 0.000 0.811 130 E CB -0.134 29.480 29.700 -0.143 0.000 0.746 130 E HN 0.245 nan 8.360 nan 0.000 0.466 131 R N 0.732 121.159 120.500 -0.120 0.000 2.091 131 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 131 R C 1.678 177.904 176.300 -0.124 0.000 1.136 131 R CA 1.584 57.645 56.100 -0.065 0.000 0.959 131 R CB 0.012 30.431 30.300 0.199 0.000 0.856 131 R HN 0.077 nan 8.270 nan 0.000 0.437 132 D N -0.540 119.816 120.400 -0.072 0.000 2.317 132 D HA -0.058 4.582 4.640 -0.000 0.000 0.211 132 D C 1.618 177.876 176.300 -0.071 0.000 0.966 132 D CA 0.519 54.486 54.000 -0.055 0.000 0.876 132 D CB 0.469 41.257 40.800 -0.020 0.000 0.927 132 D HN 0.112 nan 8.370 nan 0.000 0.519 133 V N 0.997 120.845 119.914 -0.110 0.000 2.379 133 V HA -0.137 3.983 4.120 -0.000 0.000 0.243 133 V C 2.474 178.505 176.094 -0.105 0.000 1.035 133 V CA 0.736 62.992 62.300 -0.075 0.000 1.035 133 V CB -0.037 31.768 31.823 -0.030 0.000 0.673 133 V HN 0.157 nan 8.190 nan 0.000 0.457 134 I N -0.503 119.888 120.570 -0.298 0.000 2.286 134 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 134 I C 2.378 178.434 176.117 -0.101 0.000 1.115 134 I CA 1.090 62.218 61.300 -0.287 0.000 1.392 134 I CB -0.428 37.221 38.000 -0.585 0.000 1.065 134 I HN 0.275 nan 8.210 nan 0.000 0.418 135 L N 0.565 121.726 121.223 -0.102 0.000 2.042 135 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 135 L C 2.571 179.430 176.870 -0.020 0.000 1.076 135 L CA 1.840 56.654 54.840 -0.043 0.000 0.749 135 L CB -1.081 40.959 42.059 -0.032 0.000 0.893 135 L HN 0.292 nan 8.230 nan 0.000 0.432 136 Q N -0.735 119.054 119.800 -0.019 0.000 2.046 136 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 136 Q C 2.136 178.145 176.000 0.015 0.000 0.975 136 Q CA 1.639 57.442 55.803 0.000 0.000 0.836 136 Q CB -0.008 28.731 28.738 0.002 0.000 0.896 136 Q HN 0.453 nan 8.270 nan 0.000 0.428 137 E N -0.137 120.083 120.200 0.033 0.000 2.187 137 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 137 E C 1.800 178.422 176.600 0.037 0.000 1.004 137 E CA 1.310 57.750 56.400 0.067 0.000 0.813 137 E CB -0.069 29.728 29.700 0.162 0.000 0.736 137 E HN 0.384 nan 8.360 nan 0.000 0.468 138 L N 0.061 121.292 121.223 0.014 0.000 2.109 138 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 138 L C 2.514 179.382 176.870 -0.004 0.000 1.086 138 L CA 1.046 55.880 54.840 -0.009 0.000 0.760 138 L CB -0.397 41.651 42.059 -0.018 0.000 0.910 138 L HN 0.142 nan 8.230 nan 0.000 0.437 139 Q N -0.013 119.789 119.800 0.005 0.000 2.124 139 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 139 Q C 2.132 178.139 176.000 0.010 0.000 0.977 139 Q CA 1.464 57.272 55.803 0.010 0.000 0.850 139 Q CB 0.002 28.746 28.738 0.011 0.000 0.901 139 Q HN 0.528 nan 8.270 nan 0.000 0.429 140 E N 0.369 120.576 120.200 0.011 0.000 2.028 140 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 140 E C 1.787 178.390 176.600 0.005 0.000 0.988 140 E CA 0.859 57.266 56.400 0.012 0.000 0.799 140 E CB 0.031 29.743 29.700 0.020 0.000 0.755 140 E HN 0.328 nan 8.360 nan 0.000 0.447 141 N N 1.363 120.061 118.700 -0.003 0.000 2.205 141 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 141 N C 1.130 176.624 175.510 -0.027 0.000 1.015 141 N CA 0.987 54.024 53.050 -0.022 0.000 0.862 141 N CB -0.336 38.126 38.487 -0.042 0.000 0.986 141 N HN 0.132 nan 8.380 nan 0.000 0.429 142 D N -0.511 119.881 120.400 -0.014 0.000 2.351 142 D HA -0.056 4.584 4.640 -0.000 0.000 0.216 142 D C 1.330 177.646 176.300 0.028 0.000 0.968 142 D CA 0.884 54.883 54.000 -0.002 0.000 0.899 142 D CB -0.166 40.644 40.800 0.017 0.000 0.907 142 D HN 0.466 nan 8.370 nan 0.000 0.514 143 T N -3.474 111.089 114.554 0.015 0.000 3.069 143 T HA 0.063 4.413 4.350 -0.000 0.000 0.252 143 T C 1.041 175.739 174.700 -0.003 0.000 1.053 143 T CA -0.331 61.778 62.100 0.015 0.000 0.964 143 T CB 0.238 69.112 68.868 0.010 0.000 1.005 143 T HN -0.056 nan 8.240 nan 0.000 0.532 144 S N 2.066 117.759 115.700 -0.011 0.000 3.363 144 S HA 0.325 4.795 4.470 -0.000 0.000 0.267 144 S C 1.446 176.010 174.600 -0.060 0.000 1.288 144 S CA -0.718 57.464 58.200 -0.029 0.000 0.948 144 S CB -0.563 62.620 63.200 -0.028 0.000 1.397 144 S HN 0.363 nan 8.310 nan 0.000 0.493 145 M N 2.506 122.028 119.600 -0.130 0.000 2.128 145 M HA -0.243 4.237 4.480 -0.000 0.000 0.253 145 M C 2.479 178.615 176.300 -0.273 0.000 1.079 145 M CA 1.825 56.975 55.300 -0.248 0.000 1.082 145 M CB -0.541 31.569 32.600 -0.816 0.000 1.335 145 M HN 0.655 nan 8.290 nan 0.000 0.401 146 R N 0.774 121.137 120.500 -0.227 0.000 2.070 146 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 146 R C 1.546 177.872 176.300 0.044 0.000 1.138 146 R CA 2.389 58.526 56.100 0.063 0.000 0.936 146 R CB -0.357 30.009 30.300 0.110 0.000 0.839 146 R HN 0.307 nan 8.270 nan 0.000 0.429 147 D N 0.027 120.402 120.400 -0.041 0.000 2.133 147 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 147 D C 1.945 178.199 176.300 -0.077 0.000 0.997 147 D CA 1.201 55.165 54.000 -0.062 0.000 0.840 147 D CB -0.231 40.521 40.800 -0.080 0.000 0.947 147 D HN 0.055 nan 8.370 nan 0.000 0.452 148 V N 0.255 120.078 119.914 -0.151 0.000 2.220 148 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 148 V C 2.511 178.305 176.094 -0.500 0.000 1.049 148 V CA 1.463 63.520 62.300 -0.404 0.000 1.003 148 V CB -0.624 30.884 31.823 -0.525 0.000 0.634 148 V HN 0.105 nan 8.190 nan 0.000 0.444 149 V N -1.035 118.732 119.914 -0.245 0.000 2.568 149 V HA -0.270 3.850 4.120 -0.000 0.000 0.253 149 V C 2.054 178.128 176.094 -0.034 0.000 1.072 149 V CA 2.173 64.413 62.300 -0.100 0.000 1.084 149 V CB -0.504 31.409 31.823 0.151 0.000 0.676 149 V HN 0.536 nan 8.190 nan 0.000 0.469 150 F N 0.039 119.952 119.950 -0.061 0.000 2.367 150 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 150 F C 2.232 178.115 175.800 0.139 0.000 1.094 150 F CA 1.160 59.171 58.000 0.020 0.000 1.409 150 F CB -0.248 38.709 39.000 -0.070 0.000 1.064 150 F HN 0.236 nan 8.300 nan 0.000 0.528 151 N N -0.833 117.958 118.700 0.152 0.000 2.250 151 N HA -0.142 4.598 4.740 -0.000 0.000 0.181 151 N C 1.886 177.540 175.510 0.241 0.000 1.017 151 N CA 1.097 54.221 53.050 0.122 0.000 0.866 151 N CB -0.528 37.949 38.487 -0.017 0.000 0.985 151 N HN 0.365 nan 8.380 nan 0.000 0.429 152 Y N 0.710 121.031 120.300 0.036 0.000 2.242 152 Y HA -0.061 4.489 4.550 -0.000 0.000 0.291 152 Y C 2.418 178.313 175.900 -0.010 0.000 1.137 152 Y CA 0.076 58.172 58.100 -0.007 0.000 1.181 152 Y CB 0.082 38.517 38.460 -0.042 0.000 0.989 152 Y HN 0.050 nan 8.280 nan 0.000 0.527 153 L N -0.399 120.916 121.223 0.152 0.000 2.017 153 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 153 L C 2.089 178.942 176.870 -0.028 0.000 1.073 153 L CA 1.873 56.713 54.840 -0.001 0.000 0.745 153 L CB -0.516 41.470 42.059 -0.123 0.000 0.894 153 L HN 0.334 nan 8.230 nan 0.000 0.432 154 H N -0.722 118.389 119.070 0.068 0.000 2.353 154 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 154 H C 2.208 177.600 175.328 0.107 0.000 1.090 154 H CA 1.715 57.854 56.048 0.152 0.000 1.327 154 H CB -0.071 29.823 29.762 0.220 0.000 1.383 154 H HN 0.451 nan 8.280 nan 0.000 0.508 155 A N -0.736 122.210 122.820 0.211 0.000 1.902 155 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 155 A C 2.450 180.041 177.584 0.011 0.000 1.181 155 A CA 2.220 54.324 52.037 0.112 0.000 0.623 155 A CB -0.934 18.126 19.000 0.100 0.000 0.818 155 A HN 0.473 nan 8.150 nan 0.000 0.443 156 T N -1.204 113.319 114.554 -0.051 0.000 2.894 156 T HA 0.189 4.539 4.350 -0.000 0.000 0.258 156 T C 2.053 176.594 174.700 -0.265 0.000 1.043 156 T CA 1.538 63.554 62.100 -0.140 0.000 1.141 156 T CB -0.426 68.359 68.868 -0.137 0.000 0.873 156 T HN 0.498 nan 8.240 nan 0.000 0.449 157 A N 0.362 122.940 122.820 -0.403 0.000 1.908 157 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 157 A C 1.412 178.542 177.584 -0.757 0.000 1.181 157 A CA 1.206 52.742 52.037 -0.835 0.000 0.627 157 A CB -0.769 17.616 19.000 -1.026 0.000 0.818 157 A HN 0.638 nan 8.150 nan 0.000 0.445 158 F N 0.905 120.765 119.950 -0.150 0.000 2.837 158 F HA 0.168 4.694 4.527 -0.000 0.000 0.298 158 F C 0.593 176.355 175.800 -0.063 0.000 1.161 158 F CA -0.703 57.255 58.000 -0.070 0.000 1.353 158 F CB 0.037 39.036 39.000 -0.002 0.000 0.951 158 F HN 0.350 nan 8.300 nan 0.000 0.508 159 Q N 0.103 119.912 119.800 0.015 0.000 2.269 159 Q HA 0.290 4.630 4.340 -0.000 0.000 0.300 159 Q C 1.073 177.083 176.000 0.017 0.000 1.070 159 Q CA 0.704 56.506 55.803 -0.002 0.000 0.957 159 Q CB 0.603 29.304 28.738 -0.062 0.000 1.131 159 Q HN 0.554 nan 8.270 nan 0.000 0.377 160 G N 1.891 110.702 108.800 0.017 0.000 2.176 160 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.253 160 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.253 160 G C 0.177 175.089 174.900 0.021 0.000 0.979 160 G CA 0.270 45.378 45.100 0.013 0.000 0.641 160 G HN 1.170 nan 8.290 nan 0.000 0.530 161 T N -3.226 111.350 114.554 0.035 0.000 2.926 161 T HA 0.753 5.103 4.350 -0.000 0.000 0.289 161 T C -1.363 173.329 174.700 -0.013 0.000 1.054 161 T CA -0.948 61.159 62.100 0.011 0.000 1.015 161 T CB 2.898 71.778 68.868 0.019 0.000 1.167 161 T HN -0.129 nan 8.240 nan 0.000 0.526 162 P HA 0.025 nan 4.420 nan 0.000 0.217 162 P C 1.662 178.899 177.300 -0.106 0.000 1.150 162 P CA 0.184 63.241 63.100 -0.071 0.000 0.832 162 P CB -0.038 31.603 31.700 -0.099 0.000 0.787 163 L N -0.189 120.916 121.223 -0.198 0.000 2.261 163 L HA -0.112 4.228 4.340 -0.000 0.000 0.216 163 L C 2.131 178.995 176.870 -0.011 0.000 1.114 163 L CA 1.450 56.110 54.840 -0.299 0.000 0.777 163 L CB -1.783 39.824 42.059 -0.753 0.000 0.910 163 L HN -0.086 nan 8.230 nan 0.000 0.440 164 A N -1.632 121.243 122.820 0.091 0.000 2.172 164 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 164 A C 1.254 178.897 177.584 0.099 0.000 1.154 164 A CA 0.368 52.510 52.037 0.174 0.000 0.701 164 A CB -0.406 18.670 19.000 0.127 0.000 0.789 164 A HN 0.537 nan 8.150 nan 0.000 0.465 165 Q N 0.311 120.129 119.800 0.029 0.000 2.312 165 Q HA 0.430 4.770 4.340 -0.000 0.000 0.236 165 Q C 0.339 176.320 176.000 -0.032 0.000 0.965 165 Q CA -0.038 55.765 55.803 -0.001 0.000 0.894 165 Q CB 0.999 29.727 28.738 -0.016 0.000 1.225 165 Q HN 0.487 nan 8.270 nan 0.000 0.478 166 S N -0.545 115.128 115.700 -0.046 0.000 2.672 166 S HA 0.238 4.708 4.470 -0.000 0.000 0.276 166 S C 0.859 175.392 174.600 -0.111 0.000 1.207 166 S CA -0.845 57.300 58.200 -0.091 0.000 1.002 166 S CB 1.117 64.265 63.200 -0.087 0.000 0.998 166 S HN 0.414 nan 8.310 nan 0.000 0.542 167 V N 1.671 121.496 119.914 -0.150 0.000 2.427 167 V HA -0.080 4.040 4.120 -0.000 0.000 0.248 167 V C 2.286 178.238 176.094 -0.237 0.000 1.051 167 V CA 2.041 64.255 62.300 -0.143 0.000 1.048 167 V CB -1.195 30.562 31.823 -0.111 0.000 0.666 167 V HN 0.886 nan 8.190 nan 0.000 0.456 168 E N 0.218 120.159 120.200 -0.431 0.000 2.285 168 E HA 0.327 4.676 4.350 -0.000 0.000 0.194 168 E C 1.128 177.621 176.600 -0.178 0.000 0.997 168 E CA 0.727 56.779 56.400 -0.581 0.000 0.845 168 E CB -0.166 29.082 29.700 -0.753 0.000 0.782 168 E HN 0.626 nan 8.360 nan 0.000 0.491 169 G N 0.775 109.505 108.800 -0.117 0.000 2.710 169 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.668 169 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.668 169 G C -2.687 172.192 174.900 -0.036 0.000 1.320 169 G CA -0.739 44.335 45.100 -0.044 0.000 0.860 169 G HN 0.035 nan 8.290 nan 0.000 0.538 170 P HA 0.421 nan 4.420 nan 0.000 0.281 170 P C 1.128 178.430 177.300 0.003 0.000 1.264 170 P CA 0.130 63.226 63.100 -0.006 0.000 0.824 170 P CB 1.180 32.879 31.700 -0.001 0.000 1.092 171 S N -0.087 115.615 115.700 0.003 0.000 2.374 171 S HA -0.215 4.255 4.470 -0.000 0.000 0.227 171 S C 1.565 176.178 174.600 0.021 0.000 1.037 171 S CA 1.146 59.352 58.200 0.010 0.000 1.024 171 S CB -0.916 62.289 63.200 0.007 0.000 0.861 171 S HN 0.479 nan 8.310 nan 0.000 0.456 172 E N 1.775 121.985 120.200 0.016 0.000 2.118 172 E HA -0.124 4.225 4.350 -0.000 0.000 0.195 172 E C 1.912 178.526 176.600 0.024 0.000 0.992 172 E CA 0.886 57.297 56.400 0.017 0.000 0.804 172 E CB -0.595 29.110 29.700 0.008 0.000 0.741 172 E HN 0.679 nan 8.360 nan 0.000 0.458 173 N N 0.021 118.737 118.700 0.027 0.000 2.120 173 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 173 N C 1.989 177.545 175.510 0.076 0.000 1.024 173 N CA 1.101 54.171 53.050 0.034 0.000 0.852 173 N CB 0.108 38.614 38.487 0.031 0.000 1.003 173 N HN -0.036 nan 8.380 nan 0.000 0.424 174 V N 1.443 121.427 119.914 0.116 0.000 2.358 174 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 174 V C 2.221 178.431 176.094 0.194 0.000 1.047 174 V CA 1.503 63.937 62.300 0.223 0.000 1.035 174 V CB -0.434 31.453 31.823 0.107 0.000 0.658 174 V HN 0.267 nan 8.190 nan 0.000 0.452 175 R N -0.209 120.348 120.500 0.094 0.000 2.115 175 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 175 R C 2.111 178.436 176.300 0.042 0.000 1.111 175 R CA 0.875 57.014 56.100 0.065 0.000 0.976 175 R CB -0.051 30.270 30.300 0.035 0.000 0.870 175 R HN 0.344 nan 8.270 nan 0.000 0.445 176 K N 0.000 120.414 120.400 0.024 0.000 2.348 176 K HA 0.184 4.504 4.320 -0.000 0.000 0.194 176 K C 0.733 177.299 176.600 -0.056 0.000 1.052 176 K CA 0.044 56.324 56.287 -0.012 0.000 1.004 176 K CB 0.199 32.693 32.500 -0.011 0.000 0.873 176 K HN 0.096 nan 8.250 nan 0.000 0.523 177 L N 2.852 124.023 121.223 -0.087 0.000 2.543 177 L HA -0.049 4.291 4.340 -0.000 0.000 0.285 177 L C 0.646 177.358 176.870 -0.263 0.000 1.236 177 L CA 0.366 55.088 54.840 -0.196 0.000 0.871 177 L CB 0.259 42.133 42.059 -0.309 0.000 1.121 177 L HN 0.155 nan 8.230 nan 0.000 0.501 178 S N 2.839 118.407 115.700 -0.221 0.000 2.648 178 S HA 0.394 4.864 4.470 -0.000 0.000 0.305 178 S C 0.652 175.125 174.600 -0.213 0.000 1.094 178 S CA -0.991 57.092 58.200 -0.196 0.000 0.983 178 S CB 2.083 65.215 63.200 -0.114 0.000 1.101 178 S HN 0.671 nan 8.310 nan 0.000 0.514 179 R N 0.424 120.820 120.500 -0.172 0.000 2.103 179 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 179 R C 2.177 178.410 176.300 -0.111 0.000 1.142 179 R CA 1.813 57.826 56.100 -0.146 0.000 0.960 179 R CB -1.086 29.154 30.300 -0.100 0.000 0.858 179 R HN 0.837 nan 8.270 nan 0.000 0.439 180 A N 1.023 123.790 122.820 -0.087 0.000 1.940 180 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 180 A C 1.711 179.261 177.584 -0.057 0.000 1.176 180 A CA 1.857 53.857 52.037 -0.061 0.000 0.631 180 A CB -0.504 18.466 19.000 -0.049 0.000 0.814 180 A HN 0.440 nan 8.150 nan 0.000 0.446 181 D N -0.054 120.298 120.400 -0.080 0.000 2.117 181 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 181 D C 1.980 178.250 176.300 -0.050 0.000 0.987 181 D CA 1.215 55.176 54.000 -0.065 0.000 0.829 181 D CB -0.170 40.565 40.800 -0.108 0.000 0.961 181 D HN 0.486 nan 8.370 nan 0.000 0.460 182 L N 0.759 121.917 121.223 -0.107 0.000 1.961 182 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 182 L C 2.873 179.737 176.870 -0.011 0.000 1.075 182 L CA 1.711 56.495 54.840 -0.094 0.000 0.749 182 L CB -1.341 40.617 42.059 -0.167 0.000 0.890 182 L HN 0.066 nan 8.230 nan 0.000 0.433 183 T N -2.317 112.211 114.554 -0.043 0.000 2.714 183 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 183 T C 1.541 176.233 174.700 -0.014 0.000 1.036 183 T CA 1.922 64.000 62.100 -0.037 0.000 1.148 183 T CB -0.559 68.283 68.868 -0.044 0.000 0.856 183 T HN 0.402 nan 8.240 nan 0.000 0.462 184 E N -0.252 119.952 120.200 0.007 0.000 2.208 184 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 184 E C 1.805 178.437 176.600 0.053 0.000 0.988 184 E CA 0.879 57.286 56.400 0.012 0.000 0.828 184 E CB -0.231 29.475 29.700 0.010 0.000 0.763 184 E HN 0.768 nan 8.360 nan 0.000 0.478 185 Y N 0.995 121.285 120.300 -0.017 0.000 2.286 185 Y HA -0.070 4.480 4.550 -0.000 0.000 0.293 185 Y C 1.781 177.714 175.900 0.055 0.000 1.124 185 Y CA 0.822 58.976 58.100 0.091 0.000 1.178 185 Y CB -0.086 38.422 38.460 0.081 0.000 1.010 185 Y HN -0.084 nan 8.280 nan 0.000 0.536 186 L N 0.060 121.332 121.223 0.082 0.000 1.955 186 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 186 L C 2.956 179.733 176.870 -0.155 0.000 1.072 186 L CA 2.303 57.023 54.840 -0.199 0.000 0.755 186 L CB -0.948 40.985 42.059 -0.210 0.000 0.888 186 L HN 0.429 nan 8.230 nan 0.000 0.432 187 S N -0.751 114.892 115.700 -0.095 0.000 2.400 187 S HA -0.263 4.207 4.470 -0.000 0.000 0.232 187 S C 2.109 176.628 174.600 -0.136 0.000 1.025 187 S CA 1.207 59.360 58.200 -0.079 0.000 0.993 187 S CB -0.368 62.794 63.200 -0.062 0.000 0.808 187 S HN 0.218 nan 8.310 nan 0.000 0.478 188 R N 0.798 121.165 120.500 -0.222 0.000 2.073 188 R HA 0.014 4.354 4.340 -0.000 0.000 0.234 188 R C 2.295 178.242 176.300 -0.587 0.000 1.134 188 R CA 2.208 58.047 56.100 -0.436 0.000 0.952 188 R CB -0.483 29.466 30.300 -0.585 0.000 0.850 188 R HN 0.694 nan 8.270 nan 0.000 0.433 189 H N -2.968 115.958 119.070 -0.239 0.000 2.681 189 H HA 0.111 4.667 4.556 -0.000 0.000 0.268 189 H C 0.095 175.456 175.328 0.056 0.000 0.967 189 H CA 0.157 56.082 56.048 -0.204 0.000 1.233 189 H CB 0.316 29.798 29.762 -0.466 0.000 1.445 189 H HN 0.078 nan 8.280 nan 0.000 0.494 190 Y N 2.766 123.032 120.300 -0.057 0.000 2.851 190 Y HA 0.200 4.750 4.550 -0.000 0.000 0.369 190 Y C 0.373 176.271 175.900 -0.002 0.000 1.226 190 Y CA -0.470 57.629 58.100 -0.001 0.000 1.949 190 Y CB -0.563 37.918 38.460 0.036 0.000 2.059 190 Y HN -0.125 nan 8.280 nan 0.000 0.420 191 K N -0.121 120.330 120.400 0.086 0.000 2.244 191 K HA 0.542 4.862 4.320 -0.000 0.000 0.260 191 K C 0.953 177.581 176.600 0.047 0.000 0.951 191 K CA -0.187 56.126 56.287 0.043 0.000 0.826 191 K CB 2.165 34.645 32.500 -0.033 0.000 1.108 191 K HN 0.319 nan 8.250 nan 0.000 0.433 192 A N 5.079 127.947 122.820 0.079 0.000 1.906 192 A HA -0.190 4.130 4.320 -0.000 0.000 0.222 192 A C -0.798 176.827 177.584 0.068 0.000 1.282 192 A CA 1.880 53.968 52.037 0.086 0.000 0.675 192 A CB -1.602 17.465 19.000 0.111 0.000 0.838 192 A HN 0.604 nan 8.150 nan 0.000 0.469 193 P HA -0.058 nan 4.420 nan 0.000 0.236 193 P C 0.623 177.955 177.300 0.053 0.000 1.172 193 P CA 1.040 64.195 63.100 0.092 0.000 0.759 193 P CB -0.046 31.746 31.700 0.154 0.000 0.843 194 R N -2.313 118.205 120.500 0.030 0.000 2.572 194 R HA 0.339 4.679 4.340 -0.000 0.000 0.370 194 R C 0.372 176.671 176.300 -0.001 0.000 1.005 194 R CA -0.060 56.048 56.100 0.012 0.000 1.146 194 R CB 0.421 30.713 30.300 -0.014 0.000 1.390 194 R HN 0.209 nan 8.270 nan 0.000 0.553 195 M N 0.858 120.460 119.600 0.005 0.000 2.598 195 M HA 0.473 4.953 4.480 -0.000 0.000 0.317 195 M C -0.841 175.463 176.300 0.007 0.000 1.179 195 M CA -1.053 54.244 55.300 -0.004 0.000 0.936 195 M CB 2.758 35.352 32.600 -0.011 0.000 1.713 195 M HN -0.283 nan 8.290 nan 0.000 0.460 196 V N 3.132 123.069 119.914 0.039 0.000 2.488 196 V HA 0.297 4.417 4.120 -0.000 0.000 0.293 196 V C -0.839 175.287 176.094 0.052 0.000 1.027 196 V CA -0.745 61.573 62.300 0.030 0.000 0.862 196 V CB 1.798 33.649 31.823 0.047 0.000 1.008 196 V HN 0.715 nan 8.190 nan 0.000 0.428 197 L N 5.034 126.216 121.223 -0.068 0.000 2.369 197 L HA 0.764 5.104 4.340 -0.000 0.000 0.279 197 L C 0.419 177.300 176.870 0.019 0.000 1.108 197 L CA 0.601 55.399 54.840 -0.071 0.000 0.852 197 L CB 0.497 42.388 42.059 -0.280 0.000 1.169 197 L HN 0.840 nan 8.230 nan 0.000 0.452 198 A N 4.473 127.367 122.820 0.123 0.000 2.356 198 A HA 1.014 5.334 4.320 -0.000 0.000 0.323 198 A C -0.897 176.741 177.584 0.090 0.000 1.119 198 A CA -0.009 52.053 52.037 0.043 0.000 0.790 198 A CB 1.558 20.469 19.000 -0.149 0.000 1.273 198 A HN 1.247 nan 8.150 nan 0.000 0.452 199 A N -0.352 122.489 122.820 0.035 0.000 2.594 199 A HA 0.878 5.198 4.320 -0.000 0.000 0.296 199 A C -0.766 176.833 177.584 0.025 0.000 1.061 199 A CA 0.128 52.198 52.037 0.056 0.000 0.689 199 A CB 0.996 20.036 19.000 0.066 0.000 1.280 199 A HN 2.588 nan 8.150 nan 0.000 0.406 200 A N 0.387 123.223 122.820 0.027 0.000 2.459 200 A HA 1.017 5.337 4.320 -0.000 0.000 0.296 200 A C 0.225 177.820 177.584 0.019 0.000 1.039 200 A CA 0.431 52.475 52.037 0.011 0.000 0.698 200 A CB 0.985 19.975 19.000 -0.016 0.000 1.261 200 A HN 2.896 nan 8.150 nan 0.000 0.405 201 G N 0.380 109.191 108.800 0.018 0.000 2.288 201 G HA2 0.469 4.429 3.960 -0.000 0.000 0.227 201 G HA3 0.469 4.429 3.960 -0.000 0.000 0.227 201 G C 0.338 175.251 174.900 0.022 0.000 1.339 201 G CA 0.080 45.192 45.100 0.019 0.000 1.057 201 G HN 1.786 nan 8.290 nan 0.000 0.470 202 G N 0.980 109.794 108.800 0.024 0.000 3.213 202 G HA2 0.621 4.581 3.960 -0.000 0.000 0.263 202 G HA3 0.621 4.581 3.960 -0.000 0.000 0.263 202 G C 0.172 175.089 174.900 0.028 0.000 0.829 202 G CA 0.740 45.854 45.100 0.023 0.000 1.983 202 G HN 1.094 nan 8.290 nan 0.000 0.616 203 L N -2.342 118.900 121.223 0.031 0.000 2.257 203 L HA 0.825 5.165 4.340 -0.000 0.000 0.257 203 L C -0.498 176.396 176.870 0.039 0.000 1.033 203 L CA -1.429 53.431 54.840 0.034 0.000 0.835 203 L CB 1.715 43.797 42.059 0.037 0.000 1.398 203 L HN -0.155 nan 8.230 nan 0.000 0.429 204 E N -0.677 119.547 120.200 0.040 0.000 2.222 204 E HA 0.171 4.521 4.350 -0.000 0.000 0.267 204 E C -0.146 176.496 176.600 0.069 0.000 0.884 204 E CA -0.550 55.883 56.400 0.055 0.000 0.764 204 E CB 1.861 31.585 29.700 0.041 0.000 1.169 204 E HN 0.758 nan 8.360 nan 0.000 0.413 205 H N 4.965 124.039 119.070 0.007 0.000 2.390 205 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 205 H C 2.081 177.415 175.328 0.009 0.000 1.106 205 H CA 2.851 58.902 56.048 0.005 0.000 1.297 205 H CB 0.409 30.170 29.762 -0.002 0.000 1.375 205 H HN 0.464 nan 8.280 nan 0.000 0.509 206 R N 0.468 120.980 120.500 0.021 0.000 2.083 206 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 206 R C 2.343 178.604 176.300 -0.064 0.000 1.137 206 R CA 1.942 58.027 56.100 -0.025 0.000 0.951 206 R CB -0.780 29.535 30.300 0.026 0.000 0.851 206 R HN 0.555 nan 8.270 nan 0.000 0.434 207 Q N 0.842 120.622 119.800 -0.034 0.000 2.135 207 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 207 Q C 2.259 178.237 176.000 -0.036 0.000 0.981 207 Q CA 1.453 57.244 55.803 -0.019 0.000 0.856 207 Q CB -0.037 28.704 28.738 0.005 0.000 0.902 207 Q HN 0.550 nan 8.270 nan 0.000 0.425 208 L N 0.371 121.539 121.223 -0.091 0.000 2.027 208 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 208 L C 2.484 179.273 176.870 -0.134 0.000 1.074 208 L CA 1.067 55.842 54.840 -0.108 0.000 0.745 208 L CB -0.435 41.515 42.059 -0.182 0.000 0.898 208 L HN 0.460 nan 8.230 nan 0.000 0.433 209 L N -0.236 120.839 121.223 -0.247 0.000 2.012 209 L HA -0.313 4.027 4.340 -0.000 0.000 0.210 209 L C 2.159 178.991 176.870 -0.062 0.000 1.073 209 L CA 2.023 56.758 54.840 -0.175 0.000 0.748 209 L CB -0.521 41.429 42.059 -0.181 0.000 0.891 209 L HN 0.349 nan 8.230 nan 0.000 0.431 210 D N -0.161 120.212 120.400 -0.046 0.000 2.106 210 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 210 D C 2.291 178.595 176.300 0.007 0.000 0.997 210 D CA 1.262 55.252 54.000 -0.016 0.000 0.834 210 D CB -0.265 40.529 40.800 -0.011 0.000 0.956 210 D HN 0.245 nan 8.370 nan 0.000 0.448 211 L N 0.397 121.649 121.223 0.048 0.000 1.989 211 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 211 L C 2.527 179.530 176.870 0.221 0.000 1.071 211 L CA 1.326 56.259 54.840 0.155 0.000 0.749 211 L CB -0.594 41.592 42.059 0.211 0.000 0.890 211 L HN 0.016 nan 8.230 nan 0.000 0.431 212 A N -0.567 122.350 122.820 0.162 0.000 1.917 212 A HA -0.319 4.000 4.320 -0.000 0.000 0.219 212 A C 2.233 179.943 177.584 0.210 0.000 1.182 212 A CA 2.181 54.332 52.037 0.189 0.000 0.633 212 A CB -0.594 18.392 19.000 -0.023 0.000 0.819 212 A HN 0.499 nan 8.150 nan 0.000 0.448 213 Q N -0.863 118.992 119.800 0.092 0.000 2.245 213 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 213 Q C 2.081 178.095 176.000 0.023 0.000 0.955 213 Q CA 1.490 57.328 55.803 0.059 0.000 0.870 213 Q CB -0.037 28.712 28.738 0.019 0.000 0.945 213 Q HN 0.715 nan 8.270 nan 0.000 0.461 214 K N -1.011 119.367 120.400 -0.038 0.000 2.067 214 K HA -0.103 4.217 4.320 -0.000 0.000 0.203 214 K C 1.283 177.718 176.600 -0.274 0.000 1.048 214 K CA 1.021 57.181 56.287 -0.212 0.000 0.954 214 K CB 0.154 32.424 32.500 -0.383 0.000 0.737 214 K HN 0.366 nan 8.250 nan 0.000 0.444 215 H N -1.608 117.501 119.070 0.065 0.000 2.592 215 H HA 0.077 4.633 4.556 -0.000 0.000 0.265 215 H C 0.938 176.132 175.328 -0.223 0.000 0.955 215 H CA 0.443 56.447 56.048 -0.073 0.000 1.175 215 H CB 0.430 30.123 29.762 -0.114 0.000 1.433 215 H HN 0.170 nan 8.280 nan 0.000 0.537 216 F N 0.775 120.782 119.950 0.096 0.000 2.717 216 F HA 0.169 4.696 4.527 -0.000 0.000 0.297 216 F C 1.216 177.041 175.800 0.042 0.000 1.113 216 F CA -0.117 57.925 58.000 0.069 0.000 1.319 216 F CB 0.385 39.425 39.000 0.066 0.000 1.097 216 F HN -0.248 nan 8.300 nan 0.000 0.595 217 S N 0.603 116.398 115.700 0.158 0.000 2.563 217 S HA 0.334 4.804 4.470 -0.000 0.000 0.294 217 S C 0.819 175.458 174.600 0.066 0.000 1.279 217 S CA 0.828 59.083 58.200 0.092 0.000 1.069 217 S CB -0.284 62.944 63.200 0.046 0.000 0.828 217 S HN 0.702 nan 8.310 nan 0.000 0.497 218 G N 2.717 111.558 108.800 0.069 0.000 2.756 218 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.272 218 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.272 218 G C 0.018 174.956 174.900 0.063 0.000 1.128 218 G CA -0.206 44.926 45.100 0.053 0.000 1.145 218 G HN 0.640 nan 8.290 nan 0.000 0.545 219 L N -0.542 120.733 121.223 0.087 0.000 2.746 219 L HA 0.354 4.694 4.340 -0.000 0.000 0.230 219 L C 1.770 178.691 176.870 0.086 0.000 1.034 219 L CA 0.884 55.780 54.840 0.094 0.000 0.922 219 L CB 0.725 42.867 42.059 0.139 0.000 1.496 219 L HN 0.458 nan 8.230 nan 0.000 0.498 220 S N -0.088 115.674 115.700 0.103 0.000 2.457 220 S HA 0.266 4.736 4.470 -0.000 0.000 0.237 220 S C 1.159 175.833 174.600 0.123 0.000 1.213 220 S CA 0.009 58.284 58.200 0.125 0.000 1.218 220 S CB 0.294 63.608 63.200 0.190 0.000 0.922 220 S HN 0.360 nan 8.310 nan 0.000 0.488 221 G N 0.970 109.821 108.800 0.083 0.000 2.776 221 G HA2 0.103 4.063 3.960 -0.000 0.000 0.209 221 G HA3 0.103 4.063 3.960 -0.000 0.000 0.209 221 G C 0.228 175.170 174.900 0.071 0.000 1.145 221 G CA 0.247 45.387 45.100 0.066 0.000 0.791 221 G HN 0.546 nan 8.290 nan 0.000 0.530 222 T N -0.183 114.423 114.554 0.086 0.000 3.077 222 T HA 0.234 4.584 4.350 -0.000 0.000 0.359 222 T C -1.406 173.362 174.700 0.114 0.000 1.108 222 T CA -0.623 61.526 62.100 0.082 0.000 1.170 222 T CB 0.956 69.848 68.868 0.040 0.000 1.045 222 T HN 0.077 nan 8.240 nan 0.000 0.505 223 Y N 3.093 123.397 120.300 0.006 0.000 2.480 223 Y HA 0.224 4.774 4.550 -0.000 0.000 0.341 223 Y C 0.796 176.696 175.900 0.000 0.000 1.031 223 Y CA -0.573 57.531 58.100 0.005 0.000 1.295 223 Y CB 0.215 38.679 38.460 0.008 0.000 1.162 223 Y HN 0.512 nan 8.280 nan 0.000 0.523 224 D N 4.275 124.571 120.400 -0.174 0.000 2.472 224 D HA -0.106 4.534 4.640 -0.000 0.000 0.237 224 D C 1.020 177.291 176.300 -0.047 0.000 1.141 224 D CA 0.397 54.332 54.000 -0.108 0.000 0.875 224 D CB 0.748 41.458 40.800 -0.151 0.000 1.192 224 D HN 0.828 nan 8.370 nan 0.000 0.450 225 E N 1.828 122.018 120.200 -0.016 0.000 1.984 225 E HA -0.202 4.148 4.350 -0.000 0.000 0.203 225 E C -0.150 176.448 176.600 -0.004 0.000 0.998 225 E CA 1.029 57.431 56.400 0.005 0.000 0.865 225 E CB 0.153 29.854 29.700 0.002 0.000 0.806 225 E HN 0.357 nan 8.360 nan 0.000 0.504 226 D N -0.420 119.972 120.400 -0.014 0.000 2.980 226 D HA 0.332 4.972 4.640 -0.000 0.000 0.333 226 D C -1.493 174.790 176.300 -0.028 0.000 1.356 226 D CA -0.050 53.942 54.000 -0.014 0.000 0.847 226 D CB 0.909 41.708 40.800 -0.001 0.000 1.122 226 D HN 0.257 nan 8.370 nan 0.000 0.475 227 A N 0.827 123.615 122.820 -0.053 0.000 2.341 227 A HA 0.440 4.760 4.320 -0.000 0.000 0.326 227 A C 0.511 178.054 177.584 -0.069 0.000 1.402 227 A CA -0.627 51.369 52.037 -0.068 0.000 0.957 227 A CB 0.267 19.205 19.000 -0.105 0.000 1.151 227 A HN 0.115 nan 8.150 nan 0.000 0.533 228 V N 1.008 120.902 119.914 -0.032 0.000 2.615 228 V HA 0.289 4.408 4.120 -0.000 0.000 0.308 228 V C -2.511 173.595 176.094 0.020 0.000 1.257 228 V CA -1.893 60.400 62.300 -0.010 0.000 1.454 228 V CB -0.348 31.481 31.823 0.010 0.000 1.537 228 V HN 0.563 nan 8.190 nan 0.000 0.566 229 P HA 0.075 nan 4.420 nan 0.000 0.231 229 P C 0.197 177.591 177.300 0.157 0.000 1.210 229 P CA 1.162 64.330 63.100 0.112 0.000 1.332 229 P CB -0.381 31.373 31.700 0.092 0.000 1.594 230 T N 3.245 117.868 114.554 0.115 0.000 2.807 230 T HA 0.403 4.753 4.350 -0.000 0.000 0.279 230 T C 0.042 174.771 174.700 0.049 0.000 0.993 230 T CA -0.572 61.581 62.100 0.089 0.000 0.970 230 T CB 0.683 69.585 68.868 0.058 0.000 0.950 230 T HN 0.074 nan 8.240 nan 0.000 0.441 231 L N 3.969 125.198 121.223 0.010 0.000 2.313 231 L HA 0.327 4.667 4.340 -0.000 0.000 0.282 231 L C 0.915 177.761 176.870 -0.040 0.000 1.092 231 L CA -0.564 54.227 54.840 -0.082 0.000 0.831 231 L CB 0.885 42.849 42.059 -0.158 0.000 1.159 231 L HN 0.713 nan 8.230 nan 0.000 0.442 232 S N 3.837 119.511 115.700 -0.045 0.000 2.548 232 S HA 0.418 4.888 4.470 -0.000 0.000 0.277 232 S C -2.255 172.325 174.600 -0.033 0.000 1.315 232 S CA -1.381 56.806 58.200 -0.022 0.000 1.050 232 S CB 0.594 63.785 63.200 -0.015 0.000 0.918 232 S HN 0.346 nan 8.310 nan 0.000 0.497 233 P HA 0.200 nan 4.420 nan 0.000 0.269 233 P C -0.884 176.412 177.300 -0.007 0.000 1.211 233 P CA -0.452 62.651 63.100 0.005 0.000 0.781 233 P CB 0.225 31.947 31.700 0.036 0.000 0.877 234 C N 2.721 122.015 119.300 -0.011 0.000 2.319 234 C HA 0.368 4.828 4.460 -0.000 0.000 0.323 234 C C 0.741 175.817 174.990 0.143 0.000 1.277 234 C CA -0.671 58.346 59.018 -0.002 0.000 1.517 234 C CB 0.351 27.976 27.740 -0.192 0.000 2.206 234 C HN 0.562 nan 8.230 nan 0.000 0.486 235 R N 1.745 122.338 120.500 0.155 0.000 2.640 235 R HA 0.153 4.493 4.340 -0.000 0.000 0.270 235 R C -0.782 175.734 176.300 0.360 0.000 1.024 235 R CA 0.332 56.556 56.100 0.207 0.000 1.085 235 R CB 0.348 30.722 30.300 0.123 0.000 0.963 235 R HN 0.727 nan 8.270 nan 0.000 0.426 236 F N 1.374 121.428 119.950 0.173 0.000 2.470 236 F HA 0.352 4.879 4.527 -0.000 0.000 0.329 236 F C -0.667 175.139 175.800 0.009 0.000 1.072 236 F CA -0.193 57.865 58.000 0.097 0.000 0.989 236 F CB 2.001 41.038 39.000 0.063 0.000 1.193 236 F HN 0.327 nan 8.300 nan 0.000 0.481 237 T N 3.561 117.653 114.554 -0.770 0.000 2.937 237 T HA 0.394 4.744 4.350 -0.000 0.000 0.297 237 T C -0.187 174.204 174.700 -0.514 0.000 0.991 237 T CA -0.568 61.276 62.100 -0.427 0.000 0.990 237 T CB 1.249 69.955 68.868 -0.270 0.000 0.991 237 T HN 0.932 nan 8.240 nan 0.000 0.440 238 G N 2.867 111.585 108.800 -0.137 0.000 2.404 238 G HA2 0.458 4.418 3.960 -0.000 0.000 0.289 238 G HA3 0.458 4.418 3.960 -0.000 0.000 0.289 238 G C 0.177 174.977 174.900 -0.167 0.000 1.074 238 G CA -0.172 44.942 45.100 0.023 0.000 1.210 238 G HN 0.831 nan 8.290 nan 0.000 0.434 239 S N 1.220 116.806 115.700 -0.189 0.000 2.752 239 S HA 0.745 5.215 4.470 -0.000 0.000 0.284 239 S C -1.023 173.502 174.600 -0.125 0.000 1.189 239 S CA -0.964 57.057 58.200 -0.299 0.000 0.835 239 S CB 2.270 65.317 63.200 -0.256 0.000 1.192 239 S HN 0.772 nan 8.310 nan 0.000 0.506 240 Q N 0.104 119.825 119.800 -0.132 0.000 2.295 240 Q HA 0.646 4.986 4.340 -0.000 0.000 0.268 240 Q C -2.183 173.792 176.000 -0.042 0.000 1.010 240 Q CA -0.686 55.123 55.803 0.010 0.000 0.856 240 Q CB 1.897 30.730 28.738 0.158 0.000 1.349 240 Q HN 0.868 nan 8.270 nan 0.000 0.412 241 I N 3.722 124.272 120.570 -0.034 0.000 2.418 241 I HA 0.529 4.699 4.170 -0.000 0.000 0.287 241 I C -1.525 174.575 176.117 -0.028 0.000 1.008 241 I CA -0.575 60.667 61.300 -0.096 0.000 1.104 241 I CB 0.957 38.833 38.000 -0.208 0.000 1.264 241 I HN 0.778 nan 8.210 nan 0.000 0.438 242 C N 6.123 125.414 119.300 -0.015 0.000 2.293 242 C HA 0.338 4.798 4.460 -0.000 0.000 0.323 242 C C -0.035 175.026 174.990 0.118 0.000 1.240 242 C CA -0.515 58.555 59.018 0.087 0.000 1.497 242 C CB -0.025 27.769 27.740 0.091 0.000 2.171 242 C HN 0.718 nan 8.230 nan 0.000 0.465 243 H N 2.852 121.995 119.070 0.122 0.000 2.741 243 H HA 0.354 4.910 4.556 -0.000 0.000 0.261 243 H C 0.575 176.083 175.328 0.301 0.000 1.365 243 H CA -0.506 55.645 56.048 0.170 0.000 1.266 243 H CB 0.070 29.941 29.762 0.182 0.000 1.485 243 H HN 0.649 nan 8.280 nan 0.000 0.529 244 R N 2.759 123.494 120.500 0.392 0.000 2.537 244 R HA 0.041 4.381 4.340 -0.000 0.000 0.280 244 R C -0.630 175.853 176.300 0.305 0.000 1.058 244 R CA 0.211 56.480 56.100 0.281 0.000 1.057 244 R CB 0.475 30.877 30.300 0.169 0.000 0.973 244 R HN 0.545 nan 8.270 nan 0.000 0.438 245 E N 3.644 123.950 120.200 0.177 0.000 2.640 245 E HA 0.071 4.421 4.350 -0.000 0.000 0.360 245 E C -1.137 175.470 176.600 0.012 0.000 1.014 245 E CA -0.338 56.124 56.400 0.103 0.000 0.757 245 E CB 0.723 30.469 29.700 0.075 0.000 1.565 245 E HN 0.651 nan 8.360 nan 0.000 0.381 246 D N 1.367 121.776 120.400 0.014 0.000 2.378 246 D HA 0.016 4.656 4.640 -0.000 0.000 0.227 246 D C 1.489 177.764 176.300 -0.041 0.000 1.012 246 D CA 0.754 54.739 54.000 -0.026 0.000 0.905 246 D CB 0.179 40.960 40.800 -0.032 0.000 0.895 246 D HN 0.549 nan 8.370 nan 0.000 0.532 247 G N -0.330 108.453 108.800 -0.030 0.000 2.777 247 G HA2 0.034 3.994 3.960 -0.000 0.000 0.211 247 G HA3 0.034 3.994 3.960 -0.000 0.000 0.211 247 G C 0.533 175.399 174.900 -0.056 0.000 1.149 247 G CA -0.093 44.988 45.100 -0.033 0.000 0.785 247 G HN 0.078 nan 8.290 nan 0.000 0.536 248 L N 0.573 121.742 121.223 -0.091 0.000 2.375 248 L HA 0.387 4.726 4.340 -0.000 0.000 0.271 248 L C -1.286 175.540 176.870 -0.072 0.000 1.107 248 L CA -2.460 52.307 54.840 -0.122 0.000 0.806 248 L CB 1.602 43.505 42.059 -0.259 0.000 1.146 248 L HN -0.125 nan 8.230 nan 0.000 0.447 249 P HA 0.103 nan 4.420 nan 0.000 0.224 249 P C -0.272 177.042 177.300 0.023 0.000 1.157 249 P CA 0.850 63.946 63.100 -0.007 0.000 0.799 249 P CB 0.530 32.231 31.700 0.002 0.000 0.809 250 L N -1.457 119.778 121.223 0.020 0.000 2.393 250 L HA 0.696 5.036 4.340 -0.000 0.000 0.260 250 L C -0.494 176.415 176.870 0.066 0.000 1.002 250 L CA -1.433 53.439 54.840 0.055 0.000 0.818 250 L CB 2.195 44.288 42.059 0.057 0.000 1.369 250 L HN -0.261 nan 8.230 nan 0.000 0.412 251 A N 0.334 123.206 122.820 0.087 0.000 2.312 251 A HA 0.714 5.034 4.320 -0.000 0.000 0.326 251 A C -1.242 176.413 177.584 0.119 0.000 1.172 251 A CA -0.335 51.764 52.037 0.103 0.000 0.821 251 A CB 0.421 19.486 19.000 0.107 0.000 1.166 251 A HN 0.722 nan 8.150 nan 0.000 0.493 252 H N -0.204 118.857 119.070 -0.016 0.000 2.457 252 H HA 0.609 5.164 4.556 -0.000 0.000 0.335 252 H C -0.477 174.792 175.328 -0.097 0.000 1.115 252 H CA -0.353 55.682 56.048 -0.021 0.000 1.219 252 H CB 1.651 31.531 29.762 0.197 0.000 1.471 252 H HN 0.380 nan 8.280 nan 0.000 0.491 253 V N 1.244 120.954 119.914 -0.339 0.000 2.823 253 V HA 0.829 4.948 4.120 -0.000 0.000 0.312 253 V C -0.445 175.474 176.094 -0.292 0.000 1.072 253 V CA -0.983 61.082 62.300 -0.392 0.000 0.937 253 V CB 1.942 33.256 31.823 -0.848 0.000 1.013 253 V HN 0.937 nan 8.190 nan 0.000 0.430 254 A N 4.361 127.130 122.820 -0.085 0.000 2.414 254 A HA 0.843 5.163 4.320 -0.000 0.000 0.286 254 A C -1.172 176.456 177.584 0.074 0.000 1.073 254 A CA -0.336 51.705 52.037 0.006 0.000 0.727 254 A CB 1.080 19.957 19.000 -0.205 0.000 1.215 254 A HN 0.923 nan 8.150 nan 0.000 0.430 255 I N 2.294 122.979 120.570 0.193 0.000 2.474 255 I HA 0.831 5.001 4.170 -0.000 0.000 0.294 255 I C -0.125 176.168 176.117 0.293 0.000 1.005 255 I CA -0.421 61.025 61.300 0.244 0.000 1.113 255 I CB 1.700 39.889 38.000 0.316 0.000 1.289 255 I HN 0.868 nan 8.210 nan 0.000 0.436 256 A N 6.099 129.047 122.820 0.213 0.000 2.593 256 A HA 0.833 5.153 4.320 -0.000 0.000 0.290 256 A C -1.853 175.782 177.584 0.085 0.000 1.126 256 A CA -0.515 51.607 52.037 0.141 0.000 0.695 256 A CB 1.911 21.051 19.000 0.234 0.000 1.290 256 A HN 0.487 nan 8.150 nan 0.000 0.414 257 V N 0.167 120.019 119.914 -0.104 0.000 3.001 257 V HA 0.418 4.538 4.120 -0.000 0.000 0.314 257 V C 0.020 175.828 176.094 -0.477 0.000 1.099 257 V CA -0.629 61.507 62.300 -0.272 0.000 0.989 257 V CB 1.905 33.410 31.823 -0.531 0.000 1.040 257 V HN 1.004 nan 8.190 nan 0.000 0.434 258 E N 1.494 121.096 120.200 -0.997 0.000 2.366 258 E HA 0.391 4.741 4.350 -0.000 0.000 0.266 258 E C 0.150 176.531 176.600 -0.365 0.000 1.015 258 E CA 0.108 55.942 56.400 -0.944 0.000 0.906 258 E CB 0.965 29.884 29.700 -1.302 0.000 0.979 258 E HN 0.838 nan 8.360 nan 0.000 0.443 259 G N 3.982 112.671 108.800 -0.186 0.000 2.522 259 G HA2 0.296 4.256 3.960 -0.000 0.000 0.304 259 G HA3 0.296 4.256 3.960 -0.000 0.000 0.304 259 G C -2.045 172.843 174.900 -0.021 0.000 1.210 259 G CA -1.074 43.926 45.100 -0.167 0.000 0.960 259 G HN 0.468 nan 8.290 nan 0.000 0.497 260 P HA 0.225 nan 4.420 nan 0.000 0.217 260 P C 0.723 178.094 177.300 0.117 0.000 1.153 260 P CA 1.158 64.306 63.100 0.079 0.000 0.843 260 P CB 0.509 32.164 31.700 -0.075 0.000 0.794 261 G N -1.792 107.033 108.800 0.042 0.000 2.525 261 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.685 261 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.685 261 G C -0.108 174.885 174.900 0.155 0.000 1.285 261 G CA -0.495 44.649 45.100 0.073 0.000 0.849 261 G HN -0.021 nan 8.290 nan 0.000 0.653 262 W N 0.460 121.834 121.300 0.123 0.000 2.238 262 W HA -0.271 4.389 4.660 -0.000 0.000 0.346 262 W C 2.841 179.521 176.519 0.268 0.000 1.418 262 W CA 3.393 60.819 57.345 0.136 0.000 1.403 262 W CB -0.442 29.040 29.460 0.036 0.000 1.083 262 W HN 1.169 nan 8.180 nan 0.000 0.474 263 A N -2.256 120.865 122.820 0.502 0.000 2.169 263 A HA -0.042 4.278 4.320 -0.000 0.000 0.212 263 A C 0.710 178.494 177.584 0.334 0.000 1.153 263 A CA 0.273 52.572 52.037 0.436 0.000 0.756 263 A CB -0.699 18.487 19.000 0.311 0.000 0.813 263 A HN 0.266 nan 8.150 nan 0.000 0.471 264 H N 0.742 119.949 119.070 0.230 0.000 2.929 264 H HA 0.130 4.686 4.556 -0.000 0.000 0.317 264 H C -1.782 173.641 175.328 0.159 0.000 1.031 264 H CA -1.521 54.628 56.048 0.169 0.000 1.466 264 H CB 1.154 31.002 29.762 0.143 0.000 1.482 264 H HN 0.057 nan 8.280 nan 0.000 0.561 265 P HA -0.108 nan 4.420 nan 0.000 0.223 265 P C 0.829 178.284 177.300 0.259 0.000 1.144 265 P CA 0.807 64.058 63.100 0.251 0.000 0.783 265 P CB 0.397 32.192 31.700 0.159 0.000 0.771 266 D N -1.237 119.368 120.400 0.342 0.000 2.309 266 D HA -0.119 4.521 4.640 -0.000 0.000 0.212 266 D C 1.671 177.961 176.300 -0.017 0.000 0.968 266 D CA 0.633 54.697 54.000 0.106 0.000 0.882 266 D CB -0.573 40.180 40.800 -0.080 0.000 0.918 266 D HN 0.119 nan 8.370 nan 0.000 0.503 267 N N 0.194 118.914 118.700 0.033 0.000 2.069 267 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 267 N C 2.034 177.550 175.510 0.009 0.000 1.031 267 N CA 0.603 53.645 53.050 -0.013 0.000 0.852 267 N CB -0.406 38.119 38.487 0.063 0.000 1.018 267 N HN 0.090 nan 8.380 nan 0.000 0.423 268 V N 1.785 121.750 119.914 0.085 0.000 2.252 268 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 268 V C 2.471 178.594 176.094 0.049 0.000 1.056 268 V CA 2.111 64.463 62.300 0.086 0.000 1.022 268 V CB -1.113 30.807 31.823 0.161 0.000 0.641 268 V HN 0.336 nan 8.190 nan 0.000 0.445 269 A N -0.655 122.194 122.820 0.048 0.000 1.933 269 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 269 A C 2.231 179.824 177.584 0.015 0.000 1.175 269 A CA 1.746 53.806 52.037 0.037 0.000 0.628 269 A CB -0.513 18.515 19.000 0.047 0.000 0.814 269 A HN 0.514 nan 8.150 nan 0.000 0.444 270 L N -0.879 120.327 121.223 -0.029 0.000 2.056 270 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 270 L C 2.843 179.712 176.870 -0.002 0.000 1.078 270 L CA 1.068 55.881 54.840 -0.045 0.000 0.749 270 L CB -0.464 41.487 42.059 -0.180 0.000 0.901 270 L HN 0.369 nan 8.230 nan 0.000 0.433 271 Q N -0.421 119.371 119.800 -0.012 0.000 2.170 271 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 271 Q C 2.374 178.390 176.000 0.027 0.000 0.976 271 Q CA 1.278 57.083 55.803 0.004 0.000 0.858 271 Q CB -0.426 28.299 28.738 -0.021 0.000 0.907 271 Q HN 0.387 nan 8.270 nan 0.000 0.433 272 V N 0.948 120.879 119.914 0.028 0.000 2.307 272 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 272 V C 2.354 178.472 176.094 0.039 0.000 1.045 272 V CA 1.777 64.097 62.300 0.033 0.000 1.024 272 V CB -1.023 30.821 31.823 0.034 0.000 0.651 272 V HN 0.326 nan 8.190 nan 0.000 0.449 273 A N -0.243 122.604 122.820 0.044 0.000 1.972 273 A HA -0.257 4.062 4.320 -0.000 0.000 0.219 273 A C 2.053 179.677 177.584 0.066 0.000 1.169 273 A CA 2.167 54.234 52.037 0.049 0.000 0.635 273 A CB -0.833 18.205 19.000 0.063 0.000 0.810 273 A HN 0.690 nan 8.150 nan 0.000 0.446 274 N N -0.166 118.585 118.700 0.085 0.000 2.142 274 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 274 N C 1.996 177.571 175.510 0.108 0.000 1.023 274 N CA 0.890 54.008 53.050 0.113 0.000 0.852 274 N CB -0.208 38.347 38.487 0.114 0.000 0.998 274 N HN 0.481 nan 8.380 nan 0.000 0.424 275 A N 1.398 124.267 122.820 0.082 0.000 1.940 275 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 275 A C 2.064 179.674 177.584 0.045 0.000 1.176 275 A CA 1.032 53.110 52.037 0.069 0.000 0.631 275 A CB -0.640 18.389 19.000 0.048 0.000 0.814 275 A HN 0.230 nan 8.150 nan 0.000 0.446 276 I N -0.520 120.072 120.570 0.038 0.000 2.179 276 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 276 I C 2.299 178.431 176.117 0.024 0.000 1.088 276 I CA 1.534 62.846 61.300 0.020 0.000 1.357 276 I CB -0.393 37.613 38.000 0.009 0.000 1.051 276 I HN 0.303 nan 8.210 nan 0.000 0.409 277 I N 0.037 120.630 120.570 0.038 0.000 2.353 277 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 277 I C 1.754 177.970 176.117 0.166 0.000 1.119 277 I CA 0.880 62.209 61.300 0.049 0.000 1.417 277 I CB -0.846 37.152 38.000 -0.003 0.000 1.078 277 I HN 0.477 nan 8.210 nan 0.000 0.421 278 G N 1.412 110.302 108.800 0.151 0.000 2.574 278 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.286 278 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.286 278 G C -0.055 174.997 174.900 0.254 0.000 1.212 278 G CA 0.422 45.579 45.100 0.094 0.000 0.979 278 G HN 0.631 nan 8.290 nan 0.000 0.557 279 H N -2.035 117.106 119.070 0.118 0.000 2.966 279 H HA 0.757 5.313 4.556 -0.000 0.000 0.330 279 H C -1.204 173.822 175.328 -0.502 0.000 1.292 279 H CA -0.320 55.617 56.048 -0.184 0.000 1.127 279 H CB 1.828 31.598 29.762 0.014 0.000 1.863 279 H HN 1.338 nan 8.280 nan 0.000 0.543 280 Y N 0.358 120.093 120.300 -0.943 0.000 2.656 280 Y HA 0.422 4.972 4.550 -0.000 0.000 0.334 280 Y C -2.006 173.305 175.900 -0.981 0.000 1.179 280 Y CA -0.622 56.834 58.100 -1.074 0.000 1.050 280 Y CB 2.570 40.343 38.460 -1.146 0.000 1.308 280 Y HN 1.020 nan 8.280 nan 0.000 0.456 281 D N 0.618 119.609 120.400 -2.349 0.000 2.706 281 D HA 0.253 4.893 4.640 -0.000 0.000 0.225 281 D C -0.041 175.365 176.300 -1.490 0.000 1.241 281 D CA -0.249 52.890 54.000 -1.435 0.000 0.784 281 D CB 1.200 41.370 40.800 -1.050 0.000 1.521 281 D HN 0.773 nan 8.370 nan 0.000 0.461 282 C N 1.003 119.900 119.300 -0.671 0.000 2.511 282 C HA 0.173 4.633 4.460 -0.000 0.000 0.277 282 C C 1.673 176.539 174.990 -0.208 0.000 1.451 282 C CA 0.853 59.659 59.018 -0.354 0.000 1.735 282 C CB -1.874 25.798 27.740 -0.113 0.000 1.704 282 C HN 0.616 nan 8.230 nan 0.000 0.571 283 T N -4.538 109.899 114.554 -0.194 0.000 3.145 283 T HA 0.242 4.592 4.350 -0.000 0.000 0.255 283 T C -0.034 174.745 174.700 0.131 0.000 1.039 283 T CA -0.148 61.945 62.100 -0.012 0.000 0.928 283 T CB -0.533 68.342 68.868 0.012 0.000 1.029 283 T HN 0.431 nan 8.240 nan 0.000 0.554 284 Y N 2.378 122.561 120.300 -0.194 0.000 2.425 284 Y HA 0.581 5.131 4.550 -0.000 0.000 0.331 284 Y C 1.337 177.214 175.900 -0.039 0.000 1.157 284 Y CA -1.257 56.771 58.100 -0.119 0.000 1.372 284 Y CB 0.247 38.617 38.460 -0.149 0.000 1.253 284 Y HN 0.297 nan 8.280 nan 0.000 0.536 285 G N 0.502 109.364 108.800 0.103 0.000 2.537 285 G HA2 0.464 4.424 3.960 -0.000 0.000 0.273 285 G HA3 0.464 4.424 3.960 -0.000 0.000 0.273 285 G C 0.066 175.025 174.900 0.099 0.000 1.189 285 G CA -0.141 45.004 45.100 0.075 0.000 0.881 285 G HN 1.115 nan 8.290 nan 0.000 0.535 286 G N -0.949 107.905 108.800 0.091 0.000 3.273 286 G HA2 0.285 4.245 3.960 -0.000 0.000 0.325 286 G HA3 0.285 4.245 3.960 -0.000 0.000 0.325 286 G C 0.679 175.650 174.900 0.118 0.000 0.960 286 G CA 0.222 45.383 45.100 0.101 0.000 0.808 286 G HN 1.468 nan 8.290 nan 0.000 0.387 287 G N 1.597 110.421 108.800 0.039 0.000 2.598 287 G HA2 0.611 4.571 3.960 -0.000 0.000 0.225 287 G HA3 0.611 4.571 3.960 -0.000 0.000 0.225 287 G C 1.973 176.828 174.900 -0.075 0.000 1.631 287 G CA 1.541 46.663 45.100 0.037 0.000 0.821 287 G HN 1.873 nan 8.290 nan 0.000 0.610 288 A N 0.555 123.247 122.820 -0.213 0.000 1.997 288 A HA -0.154 4.166 4.320 -0.000 0.000 0.221 288 A C 1.889 179.354 177.584 -0.199 0.000 1.172 288 A CA 2.095 53.973 52.037 -0.265 0.000 0.645 288 A CB -0.961 17.810 19.000 -0.382 0.000 0.813 288 A HN 0.654 nan 8.150 nan 0.000 0.454 289 H N -1.221 117.858 119.070 0.014 0.000 2.536 289 H HA 0.397 4.953 4.556 -0.000 0.000 0.276 289 H C -0.081 175.256 175.328 0.013 0.000 1.019 289 H CA -0.650 55.404 56.048 0.010 0.000 1.159 289 H CB -0.212 29.556 29.762 0.010 0.000 1.373 289 H HN 0.356 nan 8.280 nan 0.000 0.584 290 L N 0.449 121.726 121.223 0.091 0.000 2.461 290 L HA -0.005 4.335 4.340 -0.000 0.000 0.272 290 L C 1.249 178.149 176.870 0.049 0.000 1.197 290 L CA -0.152 54.733 54.840 0.075 0.000 0.836 290 L CB 1.029 43.138 42.059 0.083 0.000 1.105 290 L HN 0.222 nan 8.230 nan 0.000 0.477 291 S N -0.009 115.714 115.700 0.037 0.000 2.383 291 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 291 S C 0.990 175.598 174.600 0.014 0.000 1.026 291 S CA 0.621 58.834 58.200 0.021 0.000 0.981 291 S CB -0.065 63.141 63.200 0.011 0.000 0.818 291 S HN 0.691 nan 8.310 nan 0.000 0.472 292 S N 2.744 118.457 115.700 0.022 0.000 2.481 292 S HA 0.128 4.598 4.470 -0.000 0.000 0.282 292 S C -1.706 172.895 174.600 0.002 0.000 1.243 292 S CA -1.569 56.644 58.200 0.022 0.000 1.078 292 S CB 0.673 63.916 63.200 0.072 0.000 0.916 292 S HN 0.008 nan 8.310 nan 0.000 0.495 293 P HA -0.124 nan 4.420 nan 0.000 0.215 293 P C 1.572 178.820 177.300 -0.086 0.000 1.153 293 P CA 0.475 63.544 63.100 -0.052 0.000 0.853 293 P CB 0.043 31.706 31.700 -0.061 0.000 0.788 294 L N 0.167 121.320 121.223 -0.117 0.000 1.976 294 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 294 L C 2.298 179.108 176.870 -0.100 0.000 1.071 294 L CA 2.371 57.084 54.840 -0.211 0.000 0.746 294 L CB -1.756 40.060 42.059 -0.405 0.000 0.890 294 L HN -0.080 nan 8.230 nan 0.000 0.432 295 A N -0.653 122.239 122.820 0.121 0.000 1.917 295 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 295 A C 2.519 179.993 177.584 -0.184 0.000 1.182 295 A CA 2.835 54.912 52.037 0.066 0.000 0.633 295 A CB -1.342 17.737 19.000 0.132 0.000 0.819 295 A HN 0.748 nan 8.150 nan 0.000 0.448 296 S N -0.202 115.439 115.700 -0.098 0.000 2.371 296 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 296 S C 1.901 176.412 174.600 -0.149 0.000 1.029 296 S CA 1.287 59.418 58.200 -0.114 0.000 0.978 296 S CB -0.717 62.451 63.200 -0.053 0.000 0.833 296 S HN 0.487 nan 8.310 nan 0.000 0.466 297 I N 2.291 122.779 120.570 -0.138 0.000 2.315 297 I HA -0.105 4.064 4.170 -0.000 0.000 0.248 297 I C 3.080 179.090 176.117 -0.178 0.000 1.117 297 I CA 1.099 62.317 61.300 -0.137 0.000 1.404 297 I CB -0.661 37.268 38.000 -0.119 0.000 1.071 297 I HN 0.446 nan 8.210 nan 0.000 0.419 298 A N 0.752 123.430 122.820 -0.237 0.000 1.933 298 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 298 A C 2.519 179.906 177.584 -0.327 0.000 1.175 298 A CA 1.780 53.650 52.037 -0.277 0.000 0.628 298 A CB -0.626 18.214 19.000 -0.266 0.000 0.814 298 A HN 0.430 nan 8.150 nan 0.000 0.444 299 A N -0.378 122.179 122.820 -0.438 0.000 1.897 299 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 299 A C 2.380 179.889 177.584 -0.125 0.000 1.181 299 A CA 2.185 54.049 52.037 -0.288 0.000 0.620 299 A CB -1.226 17.622 19.000 -0.253 0.000 0.821 299 A HN 0.584 nan 8.150 nan 0.000 0.443 300 T N -0.919 113.557 114.554 -0.130 0.000 2.821 300 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 300 T C 1.268 175.921 174.700 -0.079 0.000 1.046 300 T CA 1.626 63.670 62.100 -0.093 0.000 1.139 300 T CB -0.505 68.307 68.868 -0.093 0.000 0.871 300 T HN 0.537 nan 8.240 nan 0.000 0.454 301 N N 0.788 119.432 118.700 -0.093 0.000 2.270 301 N HA 0.238 4.978 4.740 -0.000 0.000 0.198 301 N C -0.602 174.861 175.510 -0.078 0.000 1.117 301 N CA -0.304 52.696 53.050 -0.083 0.000 0.845 301 N CB -0.083 38.350 38.487 -0.092 0.000 0.980 301 N HN 0.347 nan 8.380 nan 0.000 0.486 302 K N 0.428 120.785 120.400 -0.072 0.000 3.419 302 K HA -0.194 4.126 4.320 -0.000 0.000 0.272 302 K C 0.141 176.703 176.600 -0.063 0.000 0.973 302 K CA 0.127 56.386 56.287 -0.046 0.000 0.749 302 K CB -1.576 30.906 32.500 -0.029 0.000 1.403 302 K HN 0.341 nan 8.250 nan 0.000 0.456 303 L N -1.032 120.133 121.223 -0.096 0.000 2.395 303 L HA -0.007 4.333 4.340 -0.000 0.000 0.218 303 L C 1.367 178.175 176.870 -0.104 0.000 1.130 303 L CA 0.925 55.688 54.840 -0.127 0.000 0.826 303 L CB -0.210 41.736 42.059 -0.188 0.000 0.941 303 L HN 0.776 nan 8.230 nan 0.000 0.451 304 C N -4.447 114.839 119.300 -0.024 0.000 3.254 304 C HA 0.407 4.867 4.460 -0.000 0.000 0.374 304 C C 0.707 175.761 174.990 0.108 0.000 1.710 304 C CA -0.658 58.386 59.018 0.042 0.000 1.149 304 C CB 1.986 29.768 27.740 0.070 0.000 2.019 304 C HN 0.054 nan 8.230 nan 0.000 0.427 305 Q N 0.764 120.623 119.800 0.099 0.000 2.422 305 Q HA 0.435 4.775 4.340 -0.000 0.000 0.255 305 Q C 0.386 176.380 176.000 -0.010 0.000 0.864 305 Q CA 1.363 57.192 55.803 0.043 0.000 0.968 305 Q CB 0.858 29.601 28.738 0.008 0.000 1.130 305 Q HN 1.248 nan 8.270 nan 0.000 0.556 306 S N -0.923 114.811 115.700 0.056 0.000 2.556 306 S HA 0.642 5.112 4.470 -0.000 0.000 0.280 306 S C -1.002 173.705 174.600 0.178 0.000 1.141 306 S CA -0.966 57.232 58.200 -0.003 0.000 0.883 306 S CB 0.405 63.568 63.200 -0.061 0.000 1.103 306 S HN 0.301 nan 8.310 nan 0.000 0.453 307 F N 0.204 120.235 119.950 0.136 0.000 2.643 307 F HA 0.901 5.428 4.527 -0.000 0.000 0.314 307 F C -1.370 174.586 175.800 0.260 0.000 1.096 307 F CA -0.816 57.299 58.000 0.192 0.000 0.953 307 F CB 1.763 40.856 39.000 0.155 0.000 1.345 307 F HN 0.932 nan 8.300 nan 0.000 0.468 308 Q N 1.566 121.780 119.800 0.689 0.000 2.443 308 Q HA 0.361 4.701 4.340 -0.000 0.000 0.258 308 Q C -1.826 174.540 176.000 0.610 0.000 0.967 308 Q CA -0.655 55.492 55.803 0.572 0.000 0.951 308 Q CB 1.972 30.956 28.738 0.410 0.000 1.459 308 Q HN 1.029 nan 8.270 nan 0.000 0.415 309 T N 0.197 115.045 114.554 0.489 0.000 2.847 309 T HA 0.832 5.182 4.350 -0.000 0.000 0.279 309 T C 0.005 174.919 174.700 0.356 0.000 0.984 309 T CA -0.199 62.083 62.100 0.304 0.000 0.988 309 T CB 0.555 69.566 68.868 0.239 0.000 1.040 309 T HN 0.680 nan 8.240 nan 0.000 0.528 310 F N -1.862 118.247 119.950 0.265 0.000 2.741 310 F HA 0.605 5.132 4.527 -0.000 0.000 0.311 310 F C -1.321 174.547 175.800 0.114 0.000 1.149 310 F CA -1.404 56.703 58.000 0.179 0.000 0.930 310 F CB 1.495 40.630 39.000 0.226 0.000 1.312 310 F HN 0.758 nan 8.300 nan 0.000 0.450 311 N N 2.465 121.363 118.700 0.329 0.000 2.685 311 N HA 0.352 5.092 4.740 -0.000 0.000 0.252 311 N C -1.622 173.909 175.510 0.036 0.000 1.261 311 N CA -0.420 52.706 53.050 0.126 0.000 0.768 311 N CB 0.878 39.348 38.487 -0.027 0.000 1.304 311 N HN 0.610 nan 8.380 nan 0.000 0.536 312 I N 1.961 122.588 120.570 0.096 0.000 2.529 312 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 312 I C 0.330 176.191 176.117 -0.427 0.000 1.082 312 I CA -0.362 60.833 61.300 -0.175 0.000 1.406 312 I CB 0.615 38.568 38.000 -0.079 0.000 1.405 312 I HN 0.399 nan 8.210 nan 0.000 0.548 313 C N 6.073 124.887 119.300 -0.811 0.000 2.455 313 C HA 0.701 5.160 4.460 -0.000 0.000 0.320 313 C C -0.183 174.090 174.990 -1.195 0.000 1.226 313 C CA -0.622 57.785 59.018 -1.019 0.000 1.569 313 C CB 0.952 27.792 27.740 -1.500 0.000 2.200 313 C HN 0.682 nan 8.230 nan 0.000 0.491 314 Y N 0.137 120.270 120.300 -0.278 0.000 2.698 314 Y HA 0.629 5.179 4.550 -0.000 0.000 0.332 314 Y C 0.546 176.579 175.900 0.221 0.000 1.119 314 Y CA -1.156 56.980 58.100 0.061 0.000 1.109 314 Y CB 0.902 39.367 38.460 0.008 0.000 1.308 314 Y HN 0.753 nan 8.280 nan 0.000 0.499 315 A N 0.961 124.076 122.820 0.491 0.000 2.548 315 A HA 0.116 4.436 4.320 -0.000 0.000 0.247 315 A C 0.382 178.098 177.584 0.219 0.000 1.067 315 A CA 0.594 52.838 52.037 0.345 0.000 0.757 315 A CB -0.681 18.449 19.000 0.217 0.000 0.996 315 A HN 0.943 nan 8.150 nan 0.000 0.504 316 D N -0.247 120.283 120.400 0.217 0.000 3.067 316 D HA -0.171 4.469 4.640 -0.000 0.000 0.216 316 D C 0.356 176.754 176.300 0.163 0.000 1.162 316 D CA 2.113 56.218 54.000 0.176 0.000 0.960 316 D CB -1.154 39.728 40.800 0.136 0.000 1.129 316 D HN 0.832 nan 8.370 nan 0.000 0.408 317 T N -1.922 112.734 114.554 0.170 0.000 2.749 317 T HA 0.617 4.967 4.350 -0.000 0.000 0.310 317 T C -1.134 173.692 174.700 0.210 0.000 1.496 317 T CA 0.186 62.404 62.100 0.197 0.000 1.006 317 T CB 2.139 71.149 68.868 0.237 0.000 1.457 317 T HN 0.375 nan 8.240 nan 0.000 0.497 318 G N 0.889 109.857 108.800 0.280 0.000 2.387 318 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 318 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 318 G C -2.211 172.825 174.900 0.226 0.000 1.509 318 G CA -0.810 44.416 45.100 0.209 0.000 0.806 318 G HN 0.796 nan 8.290 nan 0.000 0.546 319 L N 0.411 121.759 121.223 0.207 0.000 2.289 319 L HA 0.718 5.058 4.340 -0.000 0.000 0.285 319 L C -0.497 176.478 176.870 0.175 0.000 1.049 319 L CA -0.900 54.058 54.840 0.197 0.000 0.804 319 L CB 1.664 43.866 42.059 0.238 0.000 1.195 319 L HN 0.486 nan 8.230 nan 0.000 0.428 320 L N 3.334 124.555 121.223 -0.005 0.000 2.372 320 L HA 0.946 5.286 4.340 -0.000 0.000 0.274 320 L C -0.240 176.465 176.870 -0.276 0.000 0.988 320 L CA 0.381 55.117 54.840 -0.172 0.000 0.833 320 L CB 1.417 43.245 42.059 -0.385 0.000 1.236 320 L HN 0.656 nan 8.230 nan 0.000 0.410 321 G N 2.865 111.301 108.800 -0.606 0.000 2.512 321 G HA2 0.734 4.694 3.960 -0.000 0.000 0.186 321 G HA3 0.734 4.694 3.960 -0.000 0.000 0.186 321 G C -1.856 172.589 174.900 -0.758 0.000 1.189 321 G CA -0.011 44.843 45.100 -0.410 0.000 0.994 321 G HN 1.037 nan 8.290 nan 0.000 0.506 322 A N -1.020 121.663 122.820 -0.228 0.000 2.566 322 A HA 0.854 5.174 4.320 -0.000 0.000 0.292 322 A C -1.324 176.584 177.584 0.541 0.000 1.112 322 A CA -0.110 52.004 52.037 0.128 0.000 0.707 322 A CB 1.790 20.882 19.000 0.154 0.000 1.302 322 A HN 1.973 nan 8.150 nan 0.000 0.409 323 H N -0.115 119.296 119.070 0.567 0.000 2.759 323 H HA 0.733 5.289 4.556 -0.000 0.000 0.354 323 H C -1.243 174.310 175.328 0.375 0.000 1.074 323 H CA -0.827 55.464 56.048 0.405 0.000 1.226 323 H CB 1.118 31.232 29.762 0.586 0.000 1.648 323 H HN 0.957 nan 8.280 nan 0.000 0.529 324 F N 2.298 121.987 119.950 -0.435 0.000 2.675 324 F HA 0.813 5.340 4.527 -0.000 0.000 0.324 324 F C -1.972 173.504 175.800 -0.540 0.000 1.106 324 F CA -1.266 56.512 58.000 -0.370 0.000 0.970 324 F CB 0.816 39.767 39.000 -0.081 0.000 1.385 324 F HN 0.343 nan 8.300 nan 0.000 0.489 325 V N 1.358 121.287 119.914 0.025 0.000 2.668 325 V HA 0.655 4.775 4.120 -0.000 0.000 0.304 325 V C -0.594 175.556 176.094 0.092 0.000 1.071 325 V CA -0.429 61.778 62.300 -0.156 0.000 0.894 325 V CB 1.197 32.824 31.823 -0.326 0.000 1.008 325 V HN 1.387 nan 8.190 nan 0.000 0.425 326 C N 1.243 120.611 119.300 0.113 0.000 3.284 326 C HA 0.607 5.067 4.460 -0.000 0.000 0.348 326 C C -0.554 174.487 174.990 0.085 0.000 1.448 326 C CA -0.892 58.185 59.018 0.099 0.000 1.223 326 C CB 1.444 29.247 27.740 0.104 0.000 1.588 326 C HN 0.897 nan 8.230 nan 0.000 0.451 327 D N 0.318 120.749 120.400 0.052 0.000 2.368 327 D HA 0.058 4.698 4.640 -0.000 0.000 0.240 327 D C 1.193 177.529 176.300 0.059 0.000 1.169 327 D CA 0.705 54.736 54.000 0.052 0.000 0.906 327 D CB 0.737 41.532 40.800 -0.007 0.000 1.187 327 D HN 0.956 nan 8.370 nan 0.000 0.435 328 H N 1.136 120.224 119.070 0.029 0.000 2.518 328 H HA -0.055 4.501 4.556 -0.000 0.000 0.289 328 H C 1.038 176.382 175.328 0.027 0.000 1.051 328 H CA 1.130 57.197 56.048 0.033 0.000 1.280 328 H CB 0.062 29.839 29.762 0.025 0.000 1.380 328 H HN 0.208 nan 8.280 nan 0.000 0.566 329 M N 0.306 119.621 119.600 -0.475 0.000 2.419 329 M HA 0.241 4.720 4.480 -0.000 0.000 0.252 329 M C 0.522 176.723 176.300 -0.164 0.000 1.143 329 M CA 0.194 55.290 55.300 -0.340 0.000 0.985 329 M CB 0.446 32.782 32.600 -0.441 0.000 1.489 329 M HN 0.265 nan 8.290 nan 0.000 0.484 330 S N -0.244 115.393 115.700 -0.105 0.000 2.603 330 S HA 0.319 4.789 4.470 -0.000 0.000 0.232 330 S C 1.615 176.173 174.600 -0.070 0.000 1.016 330 S CA -0.277 57.867 58.200 -0.094 0.000 0.976 330 S CB 0.513 63.654 63.200 -0.098 0.000 0.921 330 S HN 0.383 nan 8.310 nan 0.000 0.516 331 I N 1.444 122.022 120.570 0.013 0.000 2.394 331 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 331 I C 2.286 178.433 176.117 0.049 0.000 1.136 331 I CA 1.105 62.471 61.300 0.110 0.000 1.425 331 I CB -0.257 37.857 38.000 0.189 0.000 1.079 331 I HN 0.180 nan 8.210 nan 0.000 0.425 332 D N 1.371 121.774 120.400 0.004 0.000 2.077 332 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 332 D C 1.809 178.086 176.300 -0.038 0.000 0.986 332 D CA 1.422 55.419 54.000 -0.005 0.000 0.829 332 D CB -0.038 40.747 40.800 -0.025 0.000 0.983 332 D HN 0.154 nan 8.370 nan 0.000 0.453 333 D N -0.264 120.082 120.400 -0.089 0.000 2.092 333 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 333 D C 2.133 178.345 176.300 -0.146 0.000 0.994 333 D CA 0.720 54.660 54.000 -0.100 0.000 0.828 333 D CB -0.264 40.457 40.800 -0.132 0.000 0.963 333 D HN 0.202 nan 8.370 nan 0.000 0.450 334 M N 0.072 119.490 119.600 -0.303 0.000 2.089 334 M HA -0.182 4.298 4.480 -0.000 0.000 0.257 334 M C 2.273 178.273 176.300 -0.501 0.000 1.071 334 M CA 1.161 56.112 55.300 -0.582 0.000 1.096 334 M CB -0.812 31.087 32.600 -1.169 0.000 1.330 334 M HN 0.070 nan 8.290 nan 0.000 0.403 335 M N -0.730 118.705 119.600 -0.275 0.000 2.086 335 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 335 M C 1.934 178.152 176.300 -0.137 0.000 1.067 335 M CA 1.601 56.827 55.300 -0.124 0.000 1.116 335 M CB -0.691 31.935 32.600 0.042 0.000 1.348 335 M HN 0.185 nan 8.290 nan 0.000 0.407 336 F N -0.171 119.664 119.950 -0.191 0.000 2.025 336 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 336 F C 1.931 177.610 175.800 -0.201 0.000 1.132 336 F CA 2.265 60.173 58.000 -0.154 0.000 1.191 336 F CB -0.921 38.002 39.000 -0.127 0.000 0.963 336 F HN -0.014 nan 8.300 nan 0.000 0.481 337 V N 0.764 120.575 119.914 -0.172 0.000 2.287 337 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 337 V C 2.395 178.189 176.094 -0.500 0.000 1.053 337 V CA 1.858 63.965 62.300 -0.321 0.000 1.027 337 V CB -1.059 30.635 31.823 -0.215 0.000 0.646 337 V HN 0.527 nan 8.190 nan 0.000 0.447 338 L N 0.227 121.099 121.223 -0.584 0.000 1.990 338 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 338 L C 2.490 178.767 176.870 -0.987 0.000 1.072 338 L CA 2.094 56.434 54.840 -0.833 0.000 0.755 338 L CB -0.861 40.697 42.059 -0.835 0.000 0.889 338 L HN 0.360 nan 8.230 nan 0.000 0.432 339 Q N -0.613 118.749 119.800 -0.730 0.000 2.084 339 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 339 Q C 2.108 177.883 176.000 -0.375 0.000 0.978 339 Q CA 1.352 56.883 55.803 -0.455 0.000 0.844 339 Q CB -0.589 28.019 28.738 -0.217 0.000 0.898 339 Q HN 0.742 nan 8.270 nan 0.000 0.426 340 G N 0.729 109.264 108.800 -0.442 0.000 2.432 340 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.219 340 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.219 340 G C 1.417 176.181 174.900 -0.226 0.000 1.135 340 G CA 0.407 45.353 45.100 -0.256 0.000 0.767 340 G HN 0.182 nan 8.290 nan 0.000 0.550 341 Q N -0.452 119.141 119.800 -0.344 0.000 2.049 341 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 341 Q C 2.455 178.291 176.000 -0.274 0.000 0.971 341 Q CA 0.828 56.452 55.803 -0.299 0.000 0.833 341 Q CB -0.353 28.165 28.738 -0.366 0.000 0.896 341 Q HN 0.622 nan 8.270 nan 0.000 0.434 342 W N 0.855 121.872 121.300 -0.472 0.000 2.305 342 W HA -0.170 4.489 4.660 -0.000 0.000 0.308 342 W C 2.101 178.266 176.519 -0.591 0.000 1.226 342 W CA 0.931 57.889 57.345 -0.645 0.000 1.253 342 W CB -0.638 28.360 29.460 -0.769 0.000 1.146 342 W HN 0.214 nan 8.180 nan 0.000 0.507 343 M N -0.736 118.605 119.600 -0.432 0.000 2.132 343 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 343 M C 2.082 177.912 176.300 -0.783 0.000 1.065 343 M CA 1.260 56.055 55.300 -0.842 0.000 1.122 343 M CB -1.579 29.901 32.600 -1.867 0.000 1.365 343 M HN 0.035 nan 8.290 nan 0.000 0.411 344 R N 0.763 120.957 120.500 -0.510 0.000 2.096 344 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 344 R C 2.196 178.402 176.300 -0.157 0.000 1.139 344 R CA 1.436 57.451 56.100 -0.142 0.000 0.952 344 R CB -0.336 29.963 30.300 -0.002 0.000 0.854 344 R HN 0.348 nan 8.270 nan 0.000 0.436 345 L N -0.381 120.736 121.223 -0.178 0.000 2.027 345 L HA -0.248 4.092 4.340 -0.000 0.000 0.206 345 L C 2.783 179.556 176.870 -0.163 0.000 1.074 345 L CA 1.155 55.915 54.840 -0.134 0.000 0.745 345 L CB -0.458 41.537 42.059 -0.107 0.000 0.898 345 L HN 0.359 nan 8.230 nan 0.000 0.433 346 C N -0.426 118.732 119.300 -0.236 0.000 2.401 346 C HA -0.186 4.273 4.460 -0.000 0.000 0.276 346 C C 2.843 177.597 174.990 -0.394 0.000 1.233 346 C CA 1.767 60.619 59.018 -0.277 0.000 1.753 346 C CB -1.020 26.526 27.740 -0.323 0.000 2.029 346 C HN 0.703 nan 8.230 nan 0.000 0.478 347 T N -4.124 110.156 114.554 -0.457 0.000 2.985 347 T HA 0.127 4.477 4.350 -0.000 0.000 0.254 347 T C 0.931 175.547 174.700 -0.140 0.000 1.021 347 T CA 0.795 62.617 62.100 -0.463 0.000 0.957 347 T CB 0.063 68.537 68.868 -0.657 0.000 1.047 347 T HN 0.345 nan 8.240 nan 0.000 0.511 348 S N 0.848 116.499 115.700 -0.082 0.000 3.082 348 S HA 0.618 5.088 4.470 -0.000 0.000 0.253 348 S C 0.513 175.109 174.600 -0.008 0.000 0.961 348 S CA -0.458 57.741 58.200 -0.002 0.000 1.129 348 S CB 0.469 63.704 63.200 0.057 0.000 1.083 348 S HN 0.768 nan 8.310 nan 0.000 0.605 349 A N 2.947 125.749 122.820 -0.029 0.000 2.566 349 A HA 0.425 4.745 4.320 -0.000 0.000 0.245 349 A C 0.975 178.558 177.584 -0.002 0.000 1.056 349 A CA 0.357 52.384 52.037 -0.018 0.000 0.757 349 A CB -0.262 18.726 19.000 -0.020 0.000 0.979 349 A HN 0.467 nan 8.150 nan 0.000 0.508 350 T N 0.075 114.630 114.554 0.002 0.000 2.881 350 T HA 0.428 4.778 4.350 -0.000 0.000 0.278 350 T C 0.854 175.558 174.700 0.007 0.000 0.982 350 T CA -0.010 62.094 62.100 0.007 0.000 0.989 350 T CB 1.108 69.981 68.868 0.007 0.000 1.058 350 T HN 0.543 nan 8.240 nan 0.000 0.529 351 E N 0.551 120.756 120.200 0.009 0.000 2.047 351 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 351 E C 2.466 179.071 176.600 0.008 0.000 0.987 351 E CA 1.959 58.365 56.400 0.010 0.000 0.799 351 E CB -0.550 29.157 29.700 0.011 0.000 0.752 351 E HN 0.796 nan 8.360 nan 0.000 0.449 352 S N 0.787 116.491 115.700 0.006 0.000 2.356 352 S HA -0.249 4.221 4.470 -0.000 0.000 0.223 352 S C 1.945 176.547 174.600 0.003 0.000 1.032 352 S CA 1.322 59.525 58.200 0.004 0.000 1.005 352 S CB -0.794 62.407 63.200 0.002 0.000 0.867 352 S HN 0.515 nan 8.310 nan 0.000 0.449 353 E N 1.436 121.638 120.200 0.003 0.000 2.171 353 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 353 E C 1.866 178.469 176.600 0.004 0.000 0.997 353 E CA 1.561 57.962 56.400 0.002 0.000 0.810 353 E CB -0.744 28.956 29.700 -0.001 0.000 0.738 353 E HN 0.490 nan 8.360 nan 0.000 0.467 354 V N 1.687 121.605 119.914 0.007 0.000 2.453 354 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 354 V C 2.472 178.574 176.094 0.013 0.000 1.048 354 V CA 1.381 63.688 62.300 0.012 0.000 1.049 354 V CB -0.545 31.287 31.823 0.015 0.000 0.672 354 V HN 0.313 nan 8.190 nan 0.000 0.457 355 L N 0.219 121.448 121.223 0.010 0.000 1.989 355 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 355 L C 2.845 179.716 176.870 0.002 0.000 1.071 355 L CA 2.301 57.146 54.840 0.007 0.000 0.749 355 L CB -0.370 41.692 42.059 0.004 0.000 0.890 355 L HN 0.309 nan 8.230 nan 0.000 0.431 356 R N -0.321 120.179 120.500 -0.001 0.000 2.096 356 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 356 R C 2.108 178.407 176.300 -0.001 0.000 1.139 356 R CA 1.842 57.939 56.100 -0.005 0.000 0.952 356 R CB -0.719 29.579 30.300 -0.004 0.000 0.854 356 R HN 0.487 nan 8.270 nan 0.000 0.436 357 G N 0.934 109.738 108.800 0.006 0.000 2.440 357 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 357 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 357 G C 1.187 176.096 174.900 0.015 0.000 1.154 357 G CA 0.955 46.063 45.100 0.014 0.000 0.767 357 G HN 0.356 nan 8.290 nan 0.000 0.552 358 K N 0.397 120.807 120.400 0.016 0.000 2.057 358 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 358 K C 2.275 178.880 176.600 0.007 0.000 1.049 358 K CA 1.274 57.574 56.287 0.022 0.000 0.931 358 K CB -0.324 32.193 32.500 0.029 0.000 0.714 358 K HN 0.356 nan 8.250 nan 0.000 0.440 359 N N 1.012 119.706 118.700 -0.011 0.000 2.142 359 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 359 N C 1.948 177.438 175.510 -0.033 0.000 1.023 359 N CA 0.524 53.550 53.050 -0.041 0.000 0.852 359 N CB -0.064 38.393 38.487 -0.049 0.000 0.998 359 N HN 0.027 nan 8.380 nan 0.000 0.424 360 L N 0.979 122.194 121.223 -0.013 0.000 2.012 360 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 360 L C 2.331 179.205 176.870 0.007 0.000 1.073 360 L CA 0.998 55.837 54.840 -0.001 0.000 0.748 360 L CB -0.332 41.734 42.059 0.010 0.000 0.891 360 L HN 0.333 nan 8.230 nan 0.000 0.431 361 L N -0.439 120.790 121.223 0.009 0.000 2.093 361 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 361 L C 2.790 179.665 176.870 0.007 0.000 1.085 361 L CA 1.503 56.346 54.840 0.007 0.000 0.755 361 L CB -0.296 41.768 42.059 0.009 0.000 0.904 361 L HN 0.295 nan 8.230 nan 0.000 0.435 362 R N -0.410 120.097 120.500 0.012 0.000 2.073 362 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 362 R C 2.067 178.376 176.300 0.015 0.000 1.134 362 R CA 1.503 57.621 56.100 0.030 0.000 0.952 362 R CB -0.324 29.963 30.300 -0.023 0.000 0.850 362 R HN 0.453 nan 8.270 nan 0.000 0.433 363 N N 0.609 119.298 118.700 -0.018 0.000 2.104 363 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 363 N C 1.743 177.266 175.510 0.021 0.000 1.024 363 N CA 1.569 54.613 53.050 -0.010 0.000 0.853 363 N CB -0.193 38.282 38.487 -0.021 0.000 1.008 363 N HN 0.232 nan 8.380 nan 0.000 0.424 364 A N 1.569 124.403 122.820 0.022 0.000 1.865 364 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 364 A C 2.270 179.883 177.584 0.049 0.000 1.191 364 A CA 1.175 53.231 52.037 0.032 0.000 0.623 364 A CB -0.962 18.047 19.000 0.014 0.000 0.826 364 A HN 0.252 nan 8.150 nan 0.000 0.444 365 L N 0.002 121.240 121.223 0.025 0.000 1.956 365 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 365 L C 2.444 179.364 176.870 0.083 0.000 1.073 365 L CA 2.365 57.222 54.840 0.028 0.000 0.762 365 L CB -0.840 41.214 42.059 -0.007 0.000 0.889 365 L HN 0.165 nan 8.230 nan 0.000 0.433 366 V N -1.029 118.938 119.914 0.088 0.000 2.332 366 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 366 V C 2.770 178.903 176.094 0.065 0.000 1.055 366 V CA 1.977 64.333 62.300 0.094 0.000 1.038 366 V CB -0.630 31.268 31.823 0.125 0.000 0.651 366 V HN 0.598 nan 8.190 nan 0.000 0.450 367 S N -1.785 113.952 115.700 0.062 0.000 2.383 367 S HA -0.223 4.247 4.470 -0.000 0.000 0.227 367 S C 2.048 176.681 174.600 0.055 0.000 1.026 367 S CA 1.399 59.627 58.200 0.048 0.000 0.981 367 S CB -0.451 62.777 63.200 0.047 0.000 0.818 367 S HN 0.788 nan 8.310 nan 0.000 0.472 368 H N 0.464 119.532 119.070 -0.003 0.000 2.423 368 H HA 0.085 4.641 4.556 -0.000 0.000 0.297 368 H C 0.564 175.889 175.328 -0.006 0.000 1.075 368 H CA 0.827 56.869 56.048 -0.009 0.000 1.342 368 H CB -0.092 29.659 29.762 -0.019 0.000 1.395 368 H HN 0.269 nan 8.280 nan 0.000 0.530 369 L N 2.734 123.896 121.223 -0.100 0.000 2.727 369 L HA 0.070 4.410 4.340 -0.000 0.000 0.237 369 L C -0.546 176.261 176.870 -0.106 0.000 1.370 369 L CA 0.185 54.943 54.840 -0.137 0.000 1.248 369 L CB -0.420 41.631 42.059 -0.012 0.000 1.556 369 L HN 0.135 nan 8.230 nan 0.000 0.420 370 D N 1.437 121.751 120.400 -0.144 0.000 2.446 370 D HA 0.579 5.219 4.640 -0.000 0.000 0.251 370 D C 0.160 176.410 176.300 -0.083 0.000 1.137 370 D CA 0.184 54.135 54.000 -0.082 0.000 0.890 370 D CB 1.514 42.282 40.800 -0.054 0.000 1.071 370 D HN 0.465 nan 8.370 nan 0.000 0.528 371 G N 1.592 110.353 108.800 -0.065 0.000 2.484 371 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.685 371 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.685 371 G C 1.003 175.869 174.900 -0.057 0.000 1.294 371 G CA 0.006 45.074 45.100 -0.054 0.000 0.879 371 G HN 0.372 nan 8.290 nan 0.000 0.646 372 T N -1.912 112.621 114.554 -0.036 0.000 2.607 372 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 372 T C 2.374 177.047 174.700 -0.046 0.000 1.049 372 T CA 3.139 65.223 62.100 -0.027 0.000 1.162 372 T CB -1.007 67.861 68.868 0.001 0.000 0.863 372 T HN 1.039 nan 8.240 nan 0.000 0.424 373 T N 3.311 117.834 114.554 -0.052 0.000 2.607 373 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 373 T C -0.283 174.343 174.700 -0.123 0.000 1.049 373 T CA 1.926 63.970 62.100 -0.093 0.000 1.162 373 T CB -1.518 67.292 68.868 -0.096 0.000 0.863 373 T HN 0.411 nan 8.240 nan 0.000 0.424 374 P HA -0.032 nan 4.420 nan 0.000 0.216 374 P C 1.663 178.863 177.300 -0.168 0.000 1.150 374 P CA 0.600 63.575 63.100 -0.208 0.000 0.837 374 P CB -0.221 31.250 31.700 -0.382 0.000 0.786 375 V N -0.430 119.402 119.914 -0.136 0.000 2.244 375 V HA -0.279 3.841 4.120 -0.000 0.000 0.244 375 V C 2.666 178.685 176.094 -0.125 0.000 1.042 375 V CA 2.113 64.353 62.300 -0.101 0.000 1.006 375 V CB -1.535 30.247 31.823 -0.068 0.000 0.641 375 V HN 0.256 nan 8.190 nan 0.000 0.446 376 C N 0.953 120.179 119.300 -0.123 0.000 2.385 376 C HA -0.265 4.195 4.460 -0.000 0.000 0.275 376 C C 2.953 177.700 174.990 -0.405 0.000 1.207 376 C CA 2.194 61.107 59.018 -0.175 0.000 1.760 376 C CB -1.075 26.632 27.740 -0.056 0.000 2.051 376 C HN 0.809 nan 8.230 nan 0.000 0.467 377 E N 0.239 120.258 120.200 -0.302 0.000 2.153 377 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 377 E C 1.600 177.943 176.600 -0.428 0.000 0.988 377 E CA 2.151 58.324 56.400 -0.377 0.000 0.811 377 E CB -0.577 29.181 29.700 0.097 0.000 0.746 377 E HN 0.781 nan 8.360 nan 0.000 0.466 378 D N -0.178 120.090 120.400 -0.220 0.000 2.183 378 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 378 D C 1.831 178.021 176.300 -0.184 0.000 0.969 378 D CA 1.285 55.217 54.000 -0.114 0.000 0.842 378 D CB 0.018 40.828 40.800 0.016 0.000 0.957 378 D HN 0.342 nan 8.370 nan 0.000 0.484 379 I N 0.322 120.740 120.570 -0.253 0.000 2.072 379 I HA -0.124 4.046 4.170 -0.000 0.000 0.235 379 I C 2.609 178.509 176.117 -0.362 0.000 1.058 379 I CA 1.377 62.538 61.300 -0.232 0.000 1.320 379 I CB -0.886 36.989 38.000 -0.207 0.000 1.047 379 I HN 0.142 nan 8.210 nan 0.000 0.397 380 G N 0.925 109.327 108.800 -0.663 0.000 2.476 380 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.218 380 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.218 380 G C 1.708 176.203 174.900 -0.675 0.000 1.164 380 G CA 1.441 46.071 45.100 -0.784 0.000 0.768 380 G HN 0.314 nan 8.290 nan 0.000 0.560 381 R N 0.675 120.675 120.500 -0.835 0.000 2.092 381 R HA 0.025 4.365 4.340 -0.000 0.000 0.231 381 R C 2.553 178.569 176.300 -0.474 0.000 1.119 381 R CA 2.102 57.867 56.100 -0.558 0.000 0.970 381 R CB -0.640 29.428 30.300 -0.386 0.000 0.864 381 R HN 0.268 nan 8.270 nan 0.000 0.440 382 S N 0.554 116.075 115.700 -0.298 0.000 2.383 382 S HA -0.052 4.418 4.470 -0.000 0.000 0.227 382 S C 1.720 176.248 174.600 -0.120 0.000 1.026 382 S CA 1.057 59.184 58.200 -0.122 0.000 0.981 382 S CB -0.267 63.047 63.200 0.190 0.000 0.818 382 S HN 0.181 nan 8.310 nan 0.000 0.472 383 L N 1.493 122.635 121.223 -0.136 0.000 2.083 383 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 383 L C 2.187 178.988 176.870 -0.116 0.000 1.083 383 L CA 1.286 56.071 54.840 -0.091 0.000 0.752 383 L CB -0.540 41.469 42.059 -0.083 0.000 0.899 383 L HN 0.305 nan 8.230 nan 0.000 0.433 384 L N -1.281 119.828 121.223 -0.191 0.000 2.017 384 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 384 L C 2.538 179.259 176.870 -0.248 0.000 1.073 384 L CA 2.107 56.840 54.840 -0.177 0.000 0.745 384 L CB -1.035 40.895 42.059 -0.217 0.000 0.894 384 L HN 0.489 nan 8.230 nan 0.000 0.432 385 T N -3.884 110.373 114.554 -0.496 0.000 2.901 385 T HA -0.127 4.223 4.350 -0.000 0.000 0.252 385 T C 1.568 175.996 174.700 -0.454 0.000 1.035 385 T CA 0.711 62.397 62.100 -0.691 0.000 1.142 385 T CB -0.557 67.421 68.868 -1.483 0.000 0.869 385 T HN 0.262 nan 8.240 nan 0.000 0.442 386 Y N 1.341 121.591 120.300 -0.083 0.000 2.462 386 Y HA 0.454 5.004 4.550 -0.000 0.000 0.261 386 Y C 2.299 178.187 175.900 -0.019 0.000 1.146 386 Y CA -0.213 57.885 58.100 -0.003 0.000 1.283 386 Y CB 0.064 38.541 38.460 0.028 0.000 1.090 386 Y HN 0.445 nan 8.280 nan 0.000 0.526 387 G N 1.195 110.032 108.800 0.061 0.000 2.304 387 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 387 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 387 G C 0.555 175.476 174.900 0.036 0.000 1.014 387 G CA 0.729 45.852 45.100 0.038 0.000 0.619 387 G HN 0.486 nan 8.290 nan 0.000 0.525 388 R N -1.539 119.003 120.500 0.071 0.000 3.003 388 R HA 0.836 5.176 4.340 -0.000 0.000 0.251 388 R C -0.831 175.499 176.300 0.050 0.000 1.265 388 R CA -1.165 54.952 56.100 0.028 0.000 1.026 388 R CB 0.922 31.216 30.300 -0.009 0.000 1.307 388 R HN 0.043 nan 8.270 nan 0.000 0.475 389 R N 1.279 121.777 120.500 -0.003 0.000 2.343 389 R HA 0.408 4.748 4.340 -0.000 0.000 0.320 389 R C -0.663 175.593 176.300 -0.073 0.000 0.956 389 R CA -0.662 55.442 56.100 0.006 0.000 0.836 389 R CB 0.986 31.277 30.300 -0.014 0.000 1.151 389 R HN 0.611 nan 8.270 nan 0.000 0.450 390 I N 6.990 127.489 120.570 -0.118 0.000 2.347 390 I HA 0.164 4.334 4.170 -0.000 0.000 0.294 390 I C -1.842 174.091 176.117 -0.306 0.000 1.090 390 I CA -1.814 59.240 61.300 -0.410 0.000 1.314 390 I CB 0.980 38.394 38.000 -0.977 0.000 1.423 390 I HN 0.170 nan 8.210 nan 0.000 0.503 391 P HA 0.055 nan 4.420 nan 0.000 0.265 391 P C 1.063 178.311 177.300 -0.085 0.000 1.193 391 P CA -0.126 62.903 63.100 -0.117 0.000 0.765 391 P CB 0.713 32.339 31.700 -0.123 0.000 0.823 392 L N 2.734 124.000 121.223 0.072 0.000 2.040 392 L HA -0.387 3.953 4.340 -0.000 0.000 0.228 392 L C 2.432 179.355 176.870 0.089 0.000 1.092 392 L CA 2.400 57.348 54.840 0.180 0.000 0.805 392 L CB -1.391 40.740 42.059 0.119 0.000 0.905 392 L HN 0.464 nan 8.230 nan 0.000 0.443 393 A N -0.438 122.372 122.820 -0.017 0.000 1.929 393 A HA -0.372 3.948 4.320 -0.000 0.000 0.221 393 A C 2.242 179.793 177.584 -0.055 0.000 1.211 393 A CA 2.523 54.528 52.037 -0.054 0.000 0.657 393 A CB -0.857 18.094 19.000 -0.081 0.000 0.827 393 A HN 0.597 nan 8.150 nan 0.000 0.462 394 E N -1.404 118.709 120.200 -0.146 0.000 2.085 394 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 394 E C 1.873 178.372 176.600 -0.169 0.000 0.994 394 E CA 1.496 57.757 56.400 -0.232 0.000 0.801 394 E CB -0.237 29.213 29.700 -0.417 0.000 0.743 394 E HN 0.847 nan 8.360 nan 0.000 0.453 395 W N 0.744 122.027 121.300 -0.028 0.000 2.355 395 W HA -0.166 4.494 4.660 -0.000 0.000 0.309 395 W C 2.451 178.983 176.519 0.022 0.000 1.206 395 W CA 0.708 58.050 57.345 -0.007 0.000 1.284 395 W CB -0.247 29.217 29.460 0.006 0.000 1.145 395 W HN 0.193 nan 8.180 nan 0.000 0.502 396 E N 1.137 121.487 120.200 0.251 0.000 2.085 396 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 396 E C 2.055 178.733 176.600 0.131 0.000 0.994 396 E CA 2.509 59.024 56.400 0.193 0.000 0.801 396 E CB -0.557 29.228 29.700 0.141 0.000 0.743 396 E HN 0.169 nan 8.360 nan 0.000 0.453 397 S N -0.312 115.432 115.700 0.073 0.000 2.368 397 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 397 S C 2.111 176.749 174.600 0.063 0.000 1.029 397 S CA 0.974 59.200 58.200 0.044 0.000 0.988 397 S CB -0.364 62.834 63.200 -0.002 0.000 0.838 397 S HN 0.128 nan 8.310 nan 0.000 0.462 398 R N 1.292 121.842 120.500 0.084 0.000 2.083 398 R HA 0.145 4.485 4.340 -0.000 0.000 0.237 398 R C 2.249 178.623 176.300 0.125 0.000 1.137 398 R CA 1.672 57.839 56.100 0.111 0.000 0.951 398 R CB -0.867 29.542 30.300 0.181 0.000 0.851 398 R HN 0.526 nan 8.270 nan 0.000 0.434 399 I N -0.056 120.603 120.570 0.149 0.000 2.179 399 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 399 I C 2.399 178.570 176.117 0.091 0.000 1.088 399 I CA 1.450 62.822 61.300 0.120 0.000 1.357 399 I CB -0.496 37.581 38.000 0.129 0.000 1.051 399 I HN 0.201 nan 8.210 nan 0.000 0.409 400 A N 0.412 123.287 122.820 0.092 0.000 1.917 400 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 400 A C 2.235 179.854 177.584 0.058 0.000 1.182 400 A CA 2.044 54.125 52.037 0.073 0.000 0.633 400 A CB -0.735 18.310 19.000 0.074 0.000 0.819 400 A HN 0.482 nan 8.150 nan 0.000 0.448 401 E N -0.331 119.904 120.200 0.057 0.000 2.097 401 E HA -0.098 4.251 4.350 -0.000 0.000 0.196 401 E C 0.224 176.853 176.600 0.049 0.000 1.000 401 E CA 0.818 57.247 56.400 0.049 0.000 0.804 401 E CB -0.311 29.419 29.700 0.050 0.000 0.740 401 E HN 0.410 nan 8.360 nan 0.000 0.454 402 V N 2.893 122.840 119.914 0.055 0.000 2.673 402 V HA -0.020 4.100 4.120 -0.000 0.000 0.303 402 V C 0.270 176.388 176.094 0.041 0.000 1.046 402 V CA 0.484 62.814 62.300 0.050 0.000 1.126 402 V CB 0.519 32.375 31.823 0.055 0.000 0.934 402 V HN 0.284 nan 8.190 nan 0.000 0.487 403 D N 3.609 124.031 120.400 0.036 0.000 2.677 403 D HA 0.427 5.067 4.640 -0.000 0.000 0.298 403 D C 0.765 177.080 176.300 0.025 0.000 1.250 403 D CA -0.023 53.994 54.000 0.029 0.000 0.888 403 D CB 1.869 42.686 40.800 0.027 0.000 1.397 403 D HN 0.455 nan 8.370 nan 0.000 0.461 404 A N 0.888 123.720 122.820 0.020 0.000 1.909 404 A HA -0.315 4.005 4.320 -0.000 0.000 0.221 404 A C 2.239 179.833 177.584 0.016 0.000 1.223 404 A CA 2.944 54.990 52.037 0.015 0.000 0.658 404 A CB -1.000 18.008 19.000 0.013 0.000 0.831 404 A HN 0.706 nan 8.150 nan 0.000 0.462 405 R N -0.624 119.888 120.500 0.020 0.000 2.096 405 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 405 R C 1.986 178.302 176.300 0.026 0.000 1.139 405 R CA 2.129 58.243 56.100 0.022 0.000 0.952 405 R CB -0.544 29.771 30.300 0.026 0.000 0.854 405 R HN 0.360 nan 8.270 nan 0.000 0.436 406 V N 0.298 120.231 119.914 0.031 0.000 2.407 406 V HA -0.210 3.909 4.120 -0.000 0.000 0.248 406 V C 2.425 178.543 176.094 0.040 0.000 1.055 406 V CA 1.554 63.879 62.300 0.040 0.000 1.049 406 V CB -0.279 31.571 31.823 0.046 0.000 0.662 406 V HN 0.196 nan 8.190 nan 0.000 0.455 407 V N -0.176 119.756 119.914 0.031 0.000 2.261 407 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 407 V C 2.625 178.730 176.094 0.018 0.000 1.047 407 V CA 2.236 64.553 62.300 0.028 0.000 1.015 407 V CB -0.691 31.142 31.823 0.018 0.000 0.642 407 V HN 0.439 nan 8.190 nan 0.000 0.446 408 R N -0.331 120.167 120.500 -0.002 0.000 2.083 408 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 408 R C 2.354 178.644 176.300 -0.017 0.000 1.137 408 R CA 1.975 58.055 56.100 -0.033 0.000 0.951 408 R CB -0.316 29.958 30.300 -0.042 0.000 0.851 408 R HN 0.617 nan 8.270 nan 0.000 0.434 409 E N -0.274 119.933 120.200 0.012 0.000 2.051 409 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 409 E C 2.013 178.643 176.600 0.050 0.000 0.991 409 E CA 1.476 57.893 56.400 0.027 0.000 0.799 409 E CB 0.019 29.742 29.700 0.037 0.000 0.748 409 E HN 0.092 nan 8.360 nan 0.000 0.449 410 V N 0.567 120.524 119.914 0.072 0.000 2.427 410 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 410 V C 2.356 178.548 176.094 0.164 0.000 1.051 410 V CA 1.318 63.691 62.300 0.122 0.000 1.048 410 V CB -0.286 31.596 31.823 0.099 0.000 0.666 410 V HN 0.484 nan 8.190 nan 0.000 0.456 411 C N -0.583 118.792 119.300 0.125 0.000 2.436 411 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 411 C C 3.159 178.266 174.990 0.195 0.000 1.241 411 C CA 1.451 60.593 59.018 0.207 0.000 1.721 411 C CB -0.982 26.832 27.740 0.125 0.000 2.043 411 C HN 0.588 nan 8.230 nan 0.000 0.472 412 S N 0.254 115.998 115.700 0.075 0.000 2.380 412 S HA -0.271 4.199 4.470 -0.000 0.000 0.229 412 S C 1.902 176.547 174.600 0.074 0.000 1.043 412 S CA 1.754 59.992 58.200 0.064 0.000 1.038 412 S CB -0.418 62.750 63.200 -0.053 0.000 0.872 412 S HN 0.654 nan 8.310 nan 0.000 0.456 413 K N -0.474 119.938 120.400 0.020 0.000 2.113 413 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 413 K C 1.518 177.913 176.600 -0.341 0.000 1.047 413 K CA 1.631 57.832 56.287 -0.143 0.000 0.928 413 K CB -0.141 32.256 32.500 -0.173 0.000 0.716 413 K HN 0.458 nan 8.250 nan 0.000 0.446 414 Y N -2.053 118.137 120.300 -0.182 0.000 2.522 414 Y HA 0.109 4.659 4.550 -0.000 0.000 0.277 414 Y C 1.501 177.111 175.900 -0.484 0.000 1.104 414 Y CA 0.276 58.147 58.100 -0.381 0.000 1.260 414 Y CB 0.300 38.432 38.460 -0.546 0.000 1.151 414 Y HN -0.035 nan 8.280 nan 0.000 0.539 415 F N -2.738 117.149 119.950 -0.105 0.000 2.453 415 F HA 0.090 4.616 4.527 -0.000 0.000 0.284 415 F C 0.459 176.172 175.800 -0.145 0.000 1.065 415 F CA -0.333 57.521 58.000 -0.244 0.000 1.411 415 F CB -0.157 38.633 39.000 -0.351 0.000 1.131 415 F HN -0.228 nan 8.300 nan 0.000 0.582 416 Y N 2.777 123.090 120.300 0.022 0.000 2.650 416 Y HA 0.009 4.559 4.550 -0.000 0.000 0.331 416 Y C 0.773 176.683 175.900 0.016 0.000 1.165 416 Y CA -0.263 57.833 58.100 -0.007 0.000 1.473 416 Y CB -0.401 38.044 38.460 -0.025 0.000 1.224 416 Y HN 0.179 nan 8.280 nan 0.000 0.533 417 D N 2.550 122.643 120.400 -0.512 0.000 2.708 417 D HA -0.234 4.406 4.640 -0.000 0.000 0.236 417 D C -0.779 175.459 176.300 -0.104 0.000 1.146 417 D CA 0.798 54.633 54.000 -0.276 0.000 0.662 417 D CB -0.449 40.194 40.800 -0.262 0.000 1.059 417 D HN 0.580 nan 8.370 nan 0.000 0.428 418 Q N -0.555 119.193 119.800 -0.087 0.000 2.215 418 Q HA 0.452 4.792 4.340 -0.000 0.000 0.256 418 Q C -0.057 175.940 176.000 -0.005 0.000 0.972 418 Q CA -0.490 55.275 55.803 -0.064 0.000 0.889 418 Q CB 1.760 30.421 28.738 -0.129 0.000 1.281 418 Q HN 0.286 nan 8.270 nan 0.000 0.456 419 C N 3.375 122.710 119.300 0.058 0.000 2.394 419 C HA 0.388 4.848 4.460 -0.000 0.000 0.362 419 C C -1.881 173.253 174.990 0.238 0.000 1.268 419 C CA -1.003 58.119 59.018 0.173 0.000 1.828 419 C CB -0.188 27.692 27.740 0.234 0.000 2.442 419 C HN 0.537 nan 8.230 nan 0.000 0.549 420 P HA 0.429 nan 4.420 nan 0.000 0.276 420 P C -0.993 176.483 177.300 0.293 0.000 1.252 420 P CA -0.205 63.012 63.100 0.194 0.000 0.802 420 P CB 0.681 32.410 31.700 0.048 0.000 1.035 421 A N 1.699 124.649 122.820 0.216 0.000 2.293 421 A HA 0.522 4.842 4.320 -0.000 0.000 0.312 421 A C -0.624 177.019 177.584 0.097 0.000 1.309 421 A CA -0.586 51.482 52.037 0.053 0.000 0.839 421 A CB 0.203 19.086 19.000 -0.195 0.000 1.155 421 A HN 0.313 nan 8.150 nan 0.000 0.501 422 V N 1.870 121.870 119.914 0.145 0.000 2.472 422 V HA 0.720 4.840 4.120 -0.000 0.000 0.290 422 V C 0.484 176.627 176.094 0.082 0.000 1.037 422 V CA -0.052 62.324 62.300 0.125 0.000 0.908 422 V CB 1.490 33.413 31.823 0.166 0.000 0.985 422 V HN 1.113 nan 8.190 nan 0.000 0.454 423 A N 3.472 126.335 122.820 0.071 0.000 2.343 423 A HA 0.904 5.224 4.320 -0.000 0.000 0.308 423 A C -0.025 177.642 177.584 0.138 0.000 1.092 423 A CA -0.146 51.953 52.037 0.103 0.000 0.751 423 A CB 1.609 20.673 19.000 0.107 0.000 1.203 423 A HN 1.072 nan 8.150 nan 0.000 0.452 424 G N 0.213 109.133 108.800 0.199 0.000 2.519 424 G HA2 0.715 4.675 3.960 -0.000 0.000 0.307 424 G HA3 0.715 4.675 3.960 -0.000 0.000 0.307 424 G C -1.340 173.807 174.900 0.412 0.000 1.266 424 G CA -0.620 44.621 45.100 0.235 0.000 0.970 424 G HN 0.953 nan 8.290 nan 0.000 0.481 425 F N 0.763 120.807 119.950 0.155 0.000 2.654 425 F HA 0.531 5.058 4.527 -0.000 0.000 0.314 425 F C 0.406 176.254 175.800 0.079 0.000 1.116 425 F CA 0.459 58.534 58.000 0.126 0.000 1.017 425 F CB 1.792 40.832 39.000 0.067 0.000 1.285 425 F HN 1.426 nan 8.300 nan 0.000 0.448 426 G N 4.562 113.290 108.800 -0.119 0.000 2.428 426 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.202 426 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.202 426 G C -3.167 171.727 174.900 -0.011 0.000 1.247 426 G CA -0.841 44.132 45.100 -0.212 0.000 1.020 426 G HN 0.411 nan 8.290 nan 0.000 0.529 427 P HA 0.291 nan 4.420 nan 0.000 0.230 427 P C 1.064 178.424 177.300 0.100 0.000 1.791 427 P CA -0.056 63.070 63.100 0.044 0.000 1.020 427 P CB -0.873 30.854 31.700 0.045 0.000 1.977 428 I N -2.255 118.380 120.570 0.109 0.000 3.806 428 I HA 0.162 4.332 4.170 -0.000 0.000 0.321 428 I C 1.485 177.672 176.117 0.116 0.000 1.315 428 I CA 0.013 61.389 61.300 0.126 0.000 1.148 428 I CB -0.363 37.724 38.000 0.144 0.000 1.028 428 I HN 0.053 nan 8.210 nan 0.000 0.415 429 E N 1.870 122.134 120.200 0.106 0.000 2.147 429 E HA -0.323 4.027 4.350 -0.000 0.000 0.199 429 E C 2.020 178.675 176.600 0.091 0.000 1.005 429 E CA 1.645 58.100 56.400 0.092 0.000 0.810 429 E CB -0.032 29.718 29.700 0.084 0.000 0.736 429 E HN 0.737 nan 8.360 nan 0.000 0.460 430 Q N 0.152 120.014 119.800 0.103 0.000 2.403 430 Q HA 0.024 4.364 4.340 -0.000 0.000 0.203 430 Q C -0.082 175.968 176.000 0.084 0.000 0.932 430 Q CA -0.355 55.497 55.803 0.080 0.000 0.945 430 Q CB 0.207 28.985 28.738 0.066 0.000 1.045 430 Q HN 0.195 nan 8.270 nan 0.000 0.511 431 L N 2.898 124.182 121.223 0.103 0.000 2.584 431 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 431 L C -2.307 174.619 176.870 0.093 0.000 1.195 431 L CA -1.061 53.846 54.840 0.113 0.000 0.920 431 L CB 0.326 42.456 42.059 0.119 0.000 1.173 431 L HN -0.056 nan 8.230 nan 0.000 0.489 432 P HA 0.053 nan 4.420 nan 0.000 0.268 432 P C -1.078 176.267 177.300 0.074 0.000 1.208 432 P CA -0.280 62.860 63.100 0.067 0.000 0.777 432 P CB 0.359 32.093 31.700 0.056 0.000 0.875 433 D N 0.266 120.709 120.400 0.072 0.000 2.423 433 D HA -0.106 4.534 4.640 -0.000 0.000 0.238 433 D C 0.882 177.253 176.300 0.118 0.000 1.142 433 D CA 0.111 54.169 54.000 0.097 0.000 0.884 433 D CB 0.259 41.110 40.800 0.086 0.000 1.199 433 D HN 0.397 nan 8.370 nan 0.000 0.438 434 Y N 2.999 123.325 120.300 0.043 0.000 2.256 434 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 434 Y C 1.768 177.699 175.900 0.051 0.000 1.155 434 Y CA 1.603 59.730 58.100 0.045 0.000 1.203 434 Y CB -0.039 38.440 38.460 0.031 0.000 0.980 434 Y HN 0.477 nan 8.280 nan 0.000 0.530 435 N N 0.177 119.007 118.700 0.217 0.000 2.058 435 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 435 N C 1.939 177.476 175.510 0.046 0.000 1.037 435 N CA 1.391 54.531 53.050 0.149 0.000 0.848 435 N CB -0.402 38.164 38.487 0.133 0.000 1.021 435 N HN 0.229 nan 8.380 nan 0.000 0.422 436 R N 1.342 121.863 120.500 0.036 0.000 2.083 436 R HA 0.052 4.392 4.340 -0.000 0.000 0.237 436 R C 2.277 178.554 176.300 -0.037 0.000 1.137 436 R CA 0.895 57.002 56.100 0.011 0.000 0.951 436 R CB -0.744 29.573 30.300 0.028 0.000 0.851 436 R HN 0.310 nan 8.270 nan 0.000 0.434 437 I N -0.181 120.342 120.570 -0.078 0.000 2.264 437 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 437 I C 2.338 178.349 176.117 -0.178 0.000 1.111 437 I CA 1.290 62.516 61.300 -0.123 0.000 1.382 437 I CB -0.301 37.588 38.000 -0.185 0.000 1.060 437 I HN 0.112 nan 8.210 nan 0.000 0.418 438 R N 1.243 121.594 120.500 -0.248 0.000 2.073 438 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 438 R C 2.376 178.659 176.300 -0.029 0.000 1.134 438 R CA 1.922 57.931 56.100 -0.152 0.000 0.952 438 R CB -0.822 29.448 30.300 -0.050 0.000 0.850 438 R HN 0.097 nan 8.270 nan 0.000 0.433 439 S N -0.593 115.091 115.700 -0.025 0.000 2.400 439 S HA -0.092 4.378 4.470 -0.000 0.000 0.232 439 S C 1.627 175.926 174.600 -0.502 0.000 1.025 439 S CA 1.292 59.387 58.200 -0.175 0.000 0.993 439 S CB -0.506 62.645 63.200 -0.083 0.000 0.808 439 S HN 0.691 nan 8.310 nan 0.000 0.478 440 G N 0.197 108.855 108.800 -0.237 0.000 2.776 440 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.209 440 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.209 440 G C 0.856 175.640 174.900 -0.193 0.000 1.145 440 G CA 0.151 45.138 45.100 -0.189 0.000 0.791 440 G HN 0.382 nan 8.290 nan 0.000 0.530 441 M N 0.343 119.825 119.600 -0.197 0.000 2.493 441 M HA 0.346 4.826 4.480 -0.000 0.000 0.244 441 M C -0.299 175.864 176.300 -0.228 0.000 1.182 441 M CA -0.049 55.168 55.300 -0.139 0.000 0.981 441 M CB -0.780 31.784 32.600 -0.060 0.000 1.551 441 M HN 0.335 nan 8.290 nan 0.000 0.476 442 F N -2.577 117.219 119.950 -0.256 0.000 2.668 442 F HA 0.707 5.234 4.527 -0.000 0.000 0.309 442 F C -2.188 173.704 175.800 0.154 0.000 1.117 442 F CA -1.558 56.247 58.000 -0.326 0.000 0.951 442 F CB 0.861 39.653 39.000 -0.347 0.000 1.323 442 F HN -0.164 nan 8.300 nan 0.000 0.451 443 W N 3.781 125.359 121.300 0.463 0.000 2.587 443 W HA 0.543 5.203 4.660 -0.000 0.000 0.324 443 W C 0.452 177.263 176.519 0.485 0.000 1.040 443 W CA -1.671 55.870 57.345 0.327 0.000 1.222 443 W CB 1.887 31.507 29.460 0.267 0.000 1.381 443 W HN 0.668 nan 8.180 nan 0.000 0.483 444 L N 2.854 124.408 121.223 0.552 0.000 2.275 444 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 444 L C 2.118 179.158 176.870 0.283 0.000 1.119 444 L CA 1.242 56.324 54.840 0.402 0.000 0.790 444 L CB -0.345 41.881 42.059 0.278 0.000 0.919 444 L HN 0.343 nan 8.230 nan 0.000 0.443 445 R N -0.938 119.718 120.500 0.260 0.000 2.148 445 R HA 0.005 4.345 4.340 -0.000 0.000 0.223 445 R C 0.741 177.215 176.300 0.289 0.000 1.088 445 R CA 0.660 56.873 56.100 0.189 0.000 0.985 445 R CB -0.116 30.241 30.300 0.094 0.000 0.880 445 R HN 0.162 nan 8.270 nan 0.000 0.451 446 F N 0.000 120.114 119.950 0.273 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 58.135 58.000 0.225 0.000 1.383 446 F CB 0.000 39.146 39.000 0.243 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574