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 1l0l_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 0.000 174.712 174.700 0.020 0.000 1.109 1 T CA 0.000 62.111 62.100 0.017 0.000 1.349 1 T CB 0.000 68.879 68.868 0.019 0.000 0.612 2 A N 2.955 125.787 122.820 0.020 0.000 2.450 2 A HA 0.650 4.970 4.320 -0.000 0.000 0.255 2 A C 1.050 178.655 177.584 0.034 0.000 1.096 2 A CA -0.094 51.954 52.037 0.019 0.000 0.778 2 A CB -0.008 19.000 19.000 0.012 0.000 1.031 2 A HN 1.007 nan 8.150 nan 0.000 0.494 3 T N 0.333 114.909 114.554 0.037 0.000 2.849 3 T HA 0.242 4.592 4.350 -0.000 0.000 0.284 3 T C 0.944 175.699 174.700 0.091 0.000 1.004 3 T CA 0.308 62.450 62.100 0.070 0.000 1.021 3 T CB 0.284 69.192 68.868 0.066 0.000 1.013 3 T HN 0.727 nan 8.240 nan 0.000 0.527 4 Y N 2.492 122.800 120.300 0.012 0.000 2.053 4 Y HA -0.143 4.407 4.550 -0.000 0.000 0.277 4 Y C 2.635 178.545 175.900 0.017 0.000 1.159 4 Y CA 2.437 60.546 58.100 0.016 0.000 1.125 4 Y CB -1.205 37.266 38.460 0.019 0.000 0.969 4 Y HN 0.842 nan 8.280 nan 0.000 0.492 5 A N 0.786 123.567 122.820 -0.065 0.000 1.896 5 A HA -0.353 3.967 4.320 -0.000 0.000 0.220 5 A C 2.151 179.635 177.584 -0.166 0.000 1.206 5 A CA 2.476 54.413 52.037 -0.166 0.000 0.647 5 A CB -1.073 17.935 19.000 0.014 0.000 0.828 5 A HN 0.750 nan 8.150 nan 0.000 0.455 6 Q N -1.062 118.691 119.800 -0.078 0.000 2.096 6 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 6 Q C 2.447 178.394 176.000 -0.088 0.000 0.982 6 Q CA 1.527 57.293 55.803 -0.063 0.000 0.850 6 Q CB -0.444 28.279 28.738 -0.025 0.000 0.901 6 Q HN 0.717 nan 8.270 nan 0.000 0.422 7 A N 0.990 123.749 122.820 -0.103 0.000 2.019 7 A HA -0.132 4.187 4.320 -0.000 0.000 0.219 7 A C 2.077 179.580 177.584 -0.136 0.000 1.164 7 A CA 0.924 52.904 52.037 -0.095 0.000 0.644 7 A CB -0.592 18.373 19.000 -0.058 0.000 0.805 7 A HN 0.281 nan 8.150 nan 0.000 0.449 8 L N -1.222 119.862 121.223 -0.232 0.000 2.201 8 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 8 L C 2.645 179.444 176.870 -0.118 0.000 1.105 8 L CA 1.268 55.984 54.840 -0.206 0.000 0.775 8 L CB -0.416 41.463 42.059 -0.299 0.000 0.913 8 L HN 0.487 nan 8.230 nan 0.000 0.440 9 Q N -0.759 118.979 119.800 -0.103 0.000 2.331 9 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 9 Q C 2.324 178.291 176.000 -0.056 0.000 0.944 9 Q CA 1.220 56.980 55.803 -0.072 0.000 0.892 9 Q CB 0.111 28.812 28.738 -0.062 0.000 0.983 9 Q HN 0.525 nan 8.270 nan 0.000 0.482 10 S N -0.547 115.120 115.700 -0.055 0.000 2.515 10 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 10 S C 0.857 175.436 174.600 -0.034 0.000 0.987 10 S CA -0.177 57.999 58.200 -0.039 0.000 0.936 10 S CB -0.061 63.118 63.200 -0.035 0.000 0.766 10 S HN 0.012 nan 8.310 nan 0.000 0.528 11 V N 4.467 124.358 119.914 -0.039 0.000 2.439 11 V HA 0.274 4.394 4.120 -0.000 0.000 0.271 11 V C -2.018 174.058 176.094 -0.031 0.000 1.040 11 V CA -1.673 60.609 62.300 -0.030 0.000 1.002 11 V CB 0.013 31.821 31.823 -0.025 0.000 1.000 11 V HN 0.344 nan 8.190 nan 0.000 0.477 12 P HA 0.080 nan 4.420 nan 0.000 0.267 12 P C -0.008 177.271 177.300 -0.035 0.000 1.200 12 P CA -0.155 62.928 63.100 -0.028 0.000 0.772 12 P CB 0.526 32.214 31.700 -0.021 0.000 0.855 13 E N 0.905 121.079 120.200 -0.043 0.000 2.392 13 E HA 0.088 4.438 4.350 -0.000 0.000 0.264 13 E C -0.357 176.210 176.600 -0.056 0.000 1.024 13 E CA -0.278 56.089 56.400 -0.054 0.000 0.903 13 E CB 0.335 29.997 29.700 -0.063 0.000 0.963 13 E HN 0.409 nan 8.360 nan 0.000 0.432 14 T N 3.885 118.405 114.554 -0.057 0.000 2.779 14 T HA 0.101 4.451 4.350 -0.000 0.000 0.296 14 T C -0.153 174.493 174.700 -0.090 0.000 0.938 14 T CA -0.722 61.345 62.100 -0.056 0.000 1.119 14 T CB 0.768 69.608 68.868 -0.047 0.000 0.891 14 T HN 0.338 nan 8.240 nan 0.000 0.526 15 Q N 2.408 122.136 119.800 -0.120 0.000 2.274 15 Q HA 0.475 4.815 4.340 -0.000 0.000 0.256 15 Q C -0.510 175.345 176.000 -0.241 0.000 0.927 15 Q CA -0.484 55.135 55.803 -0.306 0.000 0.939 15 Q CB 1.858 30.240 28.738 -0.593 0.000 1.201 15 Q HN 0.517 nan 8.270 nan 0.000 0.426 16 V N 1.311 121.105 119.914 -0.199 0.000 2.628 16 V HA 0.660 4.780 4.120 -0.000 0.000 0.306 16 V C -0.075 176.032 176.094 0.023 0.000 1.045 16 V CA -0.527 61.760 62.300 -0.022 0.000 0.905 16 V CB 2.091 33.898 31.823 -0.027 0.000 0.997 16 V HN 0.766 nan 8.190 nan 0.000 0.436 17 S N 2.036 117.819 115.700 0.139 0.000 2.638 17 S HA 0.644 5.114 4.470 -0.000 0.000 0.274 17 S C -1.397 173.242 174.600 0.065 0.000 1.157 17 S CA -0.758 57.524 58.200 0.136 0.000 0.826 17 S CB 2.360 65.730 63.200 0.284 0.000 1.139 17 S HN 0.733 nan 8.310 nan 0.000 0.474 18 Q N 1.156 120.983 119.800 0.045 0.000 2.289 18 Q HA 0.511 4.851 4.340 -0.000 0.000 0.270 18 Q C -1.355 174.659 176.000 0.023 0.000 1.038 18 Q CA -0.472 55.346 55.803 0.024 0.000 0.812 18 Q CB 1.954 30.703 28.738 0.020 0.000 1.300 18 Q HN 0.558 nan 8.270 nan 0.000 0.427 19 L N 1.292 122.526 121.223 0.019 0.000 2.479 19 L HA 0.197 4.537 4.340 -0.000 0.000 0.249 19 L C 1.141 178.026 176.870 0.024 0.000 1.178 19 L CA -0.365 54.490 54.840 0.025 0.000 0.811 19 L CB 0.415 42.495 42.059 0.035 0.000 1.187 19 L HN 0.696 nan 8.230 nan 0.000 0.480 20 D N -0.257 120.156 120.400 0.023 0.000 2.264 20 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 20 D C 1.399 177.712 176.300 0.023 0.000 0.966 20 D CA 0.937 54.946 54.000 0.014 0.000 0.864 20 D CB 0.005 40.810 40.800 0.009 0.000 0.933 20 D HN 0.533 nan 8.370 nan 0.000 0.499 21 N N 0.361 119.086 118.700 0.043 0.000 2.094 21 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 21 N C 1.527 177.082 175.510 0.075 0.000 1.023 21 N CA 1.289 54.379 53.050 0.067 0.000 0.857 21 N CB 0.169 38.703 38.487 0.079 0.000 1.013 21 N HN 0.277 nan 8.380 nan 0.000 0.426 22 G N 0.081 108.913 108.800 0.054 0.000 2.192 22 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 22 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 22 G C -0.056 174.867 174.900 0.038 0.000 0.999 22 G CA -0.417 44.718 45.100 0.057 0.000 0.659 22 G HN 0.237 nan 8.290 nan 0.000 0.503 23 L N 2.066 123.305 121.223 0.025 0.000 2.433 23 L HA 0.412 4.752 4.340 -0.000 0.000 0.275 23 L C 0.723 177.577 176.870 -0.028 0.000 1.128 23 L CA -0.355 54.476 54.840 -0.015 0.000 0.875 23 L CB 0.233 42.265 42.059 -0.046 0.000 1.171 23 L HN 0.206 nan 8.230 nan 0.000 0.463 24 R N 3.469 123.951 120.500 -0.029 0.000 2.340 24 R HA 0.378 4.718 4.340 -0.000 0.000 0.300 24 R C -0.865 175.409 176.300 -0.044 0.000 1.069 24 R CA -0.438 55.650 56.100 -0.021 0.000 0.984 24 R CB 1.342 31.634 30.300 -0.014 0.000 1.003 24 R HN 0.421 nan 8.270 nan 0.000 0.459 25 V N 2.750 122.654 119.914 -0.017 0.000 2.350 25 V HA 0.584 4.704 4.120 -0.000 0.000 0.285 25 V C -0.281 175.851 176.094 0.064 0.000 1.014 25 V CA -0.714 61.566 62.300 -0.035 0.000 0.831 25 V CB 1.366 33.139 31.823 -0.083 0.000 1.000 25 V HN 0.905 nan 8.190 nan 0.000 0.433 26 A N 4.041 126.883 122.820 0.036 0.000 2.386 26 A HA 1.001 5.321 4.320 -0.000 0.000 0.311 26 A C -0.181 177.443 177.584 0.065 0.000 1.068 26 A CA -0.346 51.744 52.037 0.090 0.000 0.743 26 A CB 2.045 21.051 19.000 0.010 0.000 1.258 26 A HN 1.101 nan 8.150 nan 0.000 0.429 27 S N 0.610 116.389 115.700 0.132 0.000 2.588 27 S HA 0.746 5.216 4.470 -0.000 0.000 0.275 27 S C -1.116 173.514 174.600 0.050 0.000 1.130 27 S CA -0.607 57.649 58.200 0.092 0.000 0.855 27 S CB 1.916 65.209 63.200 0.156 0.000 1.116 27 S HN 0.830 nan 8.310 nan 0.000 0.472 28 E N 0.974 121.186 120.200 0.019 0.000 2.316 28 E HA 0.225 4.575 4.350 -0.000 0.000 0.254 28 E C -1.061 175.544 176.600 0.008 0.000 0.902 28 E CA -0.285 56.116 56.400 0.002 0.000 0.801 28 E CB 1.447 31.136 29.700 -0.018 0.000 1.270 28 E HN 0.709 nan 8.360 nan 0.000 0.414 29 Q N 1.952 121.761 119.800 0.014 0.000 2.327 29 Q HA 0.180 4.520 4.340 -0.000 0.000 0.254 29 Q C 0.184 176.187 176.000 0.005 0.000 0.952 29 Q CA 0.454 56.266 55.803 0.015 0.000 0.884 29 Q CB 0.933 29.684 28.738 0.022 0.000 1.224 29 Q HN 0.646 nan 8.270 nan 0.000 0.422 30 S N -0.199 115.504 115.700 0.005 0.000 2.733 30 S HA 0.028 4.497 4.470 -0.000 0.000 0.270 30 S C 0.136 174.738 174.600 0.002 0.000 1.062 30 S CA 0.393 58.593 58.200 0.001 0.000 1.256 30 S CB 0.152 63.350 63.200 -0.003 0.000 1.187 30 S HN 1.145 nan 8.310 nan 0.000 0.666 31 S N 0.491 116.195 115.700 0.006 0.000 3.593 31 S HA -0.186 4.284 4.470 -0.000 0.000 0.301 31 S C -0.102 174.502 174.600 0.006 0.000 1.209 31 S CA 0.547 58.751 58.200 0.007 0.000 0.878 31 S CB -2.337 60.866 63.200 0.005 0.000 1.000 31 S HN 0.730 nan 8.310 nan 0.000 0.578 32 Q N 0.614 120.418 119.800 0.007 0.000 2.260 32 Q HA 0.415 4.754 4.340 -0.000 0.000 0.238 32 Q C -1.882 174.125 176.000 0.011 0.000 0.948 32 Q CA -1.677 54.130 55.803 0.007 0.000 0.895 32 Q CB 0.696 29.437 28.738 0.005 0.000 1.218 32 Q HN 0.331 nan 8.270 nan 0.000 0.470 33 P HA 0.007 nan 4.420 nan 0.000 0.249 33 P C 0.177 177.489 177.300 0.019 0.000 1.229 33 P CA 0.644 63.753 63.100 0.015 0.000 0.788 33 P CB 0.401 32.109 31.700 0.014 0.000 1.072 34 T N -1.043 113.522 114.554 0.019 0.000 2.916 34 T HA 0.652 5.002 4.350 -0.000 0.000 0.292 34 T C -0.818 173.897 174.700 0.026 0.000 1.064 34 T CA -0.615 61.501 62.100 0.026 0.000 1.011 34 T CB 1.379 70.262 68.868 0.024 0.000 1.152 34 T HN 0.186 nan 8.240 nan 0.000 0.510 35 C N 0.511 119.833 119.300 0.037 0.000 3.332 35 C HA 0.914 5.374 4.460 -0.000 0.000 0.329 35 C C -0.590 174.434 174.990 0.056 0.000 1.434 35 C CA -0.637 58.403 59.018 0.037 0.000 1.314 35 C CB 0.976 28.739 27.740 0.038 0.000 1.664 35 C HN 0.965 nan 8.230 nan 0.000 0.457 36 T N 1.362 115.948 114.554 0.055 0.000 2.861 36 T HA 0.779 5.129 4.350 -0.000 0.000 0.287 36 T C -0.534 174.234 174.700 0.113 0.000 1.003 36 T CA -0.344 61.810 62.100 0.090 0.000 0.977 36 T CB 1.531 70.420 68.868 0.035 0.000 0.996 36 T HN 1.435 nan 8.240 nan 0.000 0.448 37 V N -0.123 119.903 119.914 0.186 0.000 3.049 37 V HA 1.088 5.208 4.120 -0.000 0.000 0.309 37 V C 0.085 176.377 176.094 0.331 0.000 1.148 37 V CA -0.804 61.623 62.300 0.211 0.000 0.990 37 V CB 1.677 33.596 31.823 0.159 0.000 1.039 37 V HN 1.241 nan 8.190 nan 0.000 0.430 38 G N 0.071 109.099 108.800 0.380 0.000 2.322 38 G HA2 0.623 4.583 3.960 -0.000 0.000 0.295 38 G HA3 0.623 4.583 3.960 -0.000 0.000 0.295 38 G C -1.613 173.539 174.900 0.420 0.000 1.369 38 G CA 0.053 45.397 45.100 0.406 0.000 0.821 38 G HN 1.922 nan 8.290 nan 0.000 0.536 39 V N -1.265 118.800 119.914 0.252 0.000 2.495 39 V HA 0.850 4.970 4.120 -0.000 0.000 0.298 39 V C -0.964 175.182 176.094 0.087 0.000 1.031 39 V CA -1.060 61.376 62.300 0.228 0.000 0.871 39 V CB 1.645 33.555 31.823 0.145 0.000 0.988 39 V HN 0.736 nan 8.190 nan 0.000 0.432 40 W N 6.029 127.291 121.300 -0.063 0.000 2.429 40 W HA 0.688 5.348 4.660 -0.000 0.000 0.314 40 W C -0.854 175.593 176.519 -0.120 0.000 1.062 40 W CA -0.605 56.678 57.345 -0.104 0.000 1.211 40 W CB 2.075 31.469 29.460 -0.110 0.000 1.305 40 W HN 0.572 nan 8.180 nan 0.000 0.476 41 I N 2.823 123.364 120.570 -0.049 0.000 2.509 41 I HA 0.105 4.275 4.170 -0.000 0.000 0.293 41 I C -0.349 175.757 176.117 -0.019 0.000 1.020 41 I CA -0.846 60.387 61.300 -0.112 0.000 1.088 41 I CB 1.857 39.637 38.000 -0.366 0.000 1.267 41 I HN 0.240 nan 8.210 nan 0.000 0.430 42 D N 5.510 125.912 120.400 0.003 0.000 2.468 42 D HA 0.570 5.210 4.640 -0.000 0.000 0.218 42 D C -0.494 175.642 176.300 -0.274 0.000 1.155 42 D CA -0.323 53.710 54.000 0.056 0.000 0.924 42 D CB 0.987 41.914 40.800 0.212 0.000 1.029 42 D HN 0.617 nan 8.370 nan 0.000 0.515 43 A N 1.416 124.101 122.820 -0.225 0.000 2.520 43 A HA 0.926 5.246 4.320 -0.000 0.000 0.298 43 A C -0.220 177.376 177.584 0.021 0.000 1.051 43 A CA -0.306 51.488 52.037 -0.405 0.000 0.690 43 A CB 2.000 20.826 19.000 -0.289 0.000 1.281 43 A HN 0.887 nan 8.150 nan 0.000 0.402 44 G N -0.602 108.309 108.800 0.186 0.000 2.355 44 G HA2 0.561 4.521 3.960 -0.000 0.000 0.296 44 G HA3 0.561 4.521 3.960 -0.000 0.000 0.296 44 G C 0.652 175.678 174.900 0.210 0.000 1.507 44 G CA 0.658 45.884 45.100 0.210 0.000 0.823 44 G HN 1.934 nan 8.290 nan 0.000 0.569 45 S N 0.064 115.831 115.700 0.111 0.000 2.432 45 S HA -0.339 4.131 4.470 -0.000 0.000 0.243 45 S C 2.035 176.641 174.600 0.009 0.000 1.069 45 S CA 2.045 60.276 58.200 0.051 0.000 1.047 45 S CB -0.353 62.839 63.200 -0.014 0.000 0.854 45 S HN 0.828 nan 8.310 nan 0.000 0.474 46 R N -0.104 120.362 120.500 -0.058 0.000 2.193 46 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 46 R C 1.337 177.516 176.300 -0.201 0.000 1.110 46 R CA 1.343 57.325 56.100 -0.196 0.000 0.988 46 R CB -0.284 29.805 30.300 -0.352 0.000 0.871 46 R HN 0.630 nan 8.270 nan 0.000 0.458 47 Y N 0.399 120.664 120.300 -0.059 0.000 2.523 47 Y HA 0.151 4.701 4.550 -0.000 0.000 0.279 47 Y C 0.309 176.230 175.900 0.036 0.000 1.139 47 Y CA 0.061 58.136 58.100 -0.041 0.000 1.296 47 Y CB 0.379 38.718 38.460 -0.201 0.000 1.045 47 Y HN 0.065 nan 8.280 nan 0.000 0.538 48 E N -0.080 120.232 120.200 0.187 0.000 2.314 48 E HA 0.304 4.654 4.350 -0.000 0.000 0.262 48 E C -0.125 176.538 176.600 0.105 0.000 1.093 48 E CA -0.376 56.134 56.400 0.184 0.000 0.908 48 E CB 0.964 30.752 29.700 0.146 0.000 1.091 48 E HN 0.028 nan 8.360 nan 0.000 0.425 49 S N 0.716 116.476 115.700 0.101 0.000 2.745 49 S HA 0.111 4.581 4.470 -0.000 0.000 0.292 49 S C 0.901 175.525 174.600 0.038 0.000 1.133 49 S CA -0.876 57.360 58.200 0.060 0.000 0.998 49 S CB 1.336 64.572 63.200 0.061 0.000 1.087 49 S HN 0.606 nan 8.310 nan 0.000 0.551 50 E N 0.876 121.090 120.200 0.024 0.000 2.097 50 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 50 E C 1.557 178.164 176.600 0.013 0.000 1.000 50 E CA 1.538 57.946 56.400 0.013 0.000 0.804 50 E CB -0.020 29.686 29.700 0.009 0.000 0.740 50 E HN 0.440 nan 8.360 nan 0.000 0.454 51 K N 0.168 120.579 120.400 0.018 0.000 2.062 51 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 51 K C 1.463 178.069 176.600 0.009 0.000 1.051 51 K CA 1.423 57.717 56.287 0.012 0.000 0.941 51 K CB -0.362 32.146 32.500 0.014 0.000 0.719 51 K HN 0.289 nan 8.250 nan 0.000 0.440 52 N N 0.465 119.179 118.700 0.023 0.000 2.203 52 N HA -0.078 4.662 4.740 -0.000 0.000 0.207 52 N C -0.056 175.451 175.510 -0.004 0.000 1.130 52 N CA -0.233 52.822 53.050 0.009 0.000 0.861 52 N CB -0.620 37.891 38.487 0.040 0.000 1.005 52 N HN 0.113 nan 8.380 nan 0.000 0.507 53 N N 0.573 119.280 118.700 0.010 0.000 2.294 53 N HA 0.106 4.846 4.740 -0.000 0.000 0.263 53 N C 0.613 176.118 175.510 -0.008 0.000 1.281 53 N CA 1.403 54.454 53.050 0.003 0.000 0.846 53 N CB 0.011 38.499 38.487 0.002 0.000 1.061 53 N HN 0.501 nan 8.380 nan 0.000 0.478 54 G N 1.749 110.539 108.800 -0.017 0.000 2.179 54 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 54 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 54 G C 0.787 175.703 174.900 0.027 0.000 0.990 54 G CA 0.420 45.536 45.100 0.026 0.000 0.646 54 G HN 0.850 nan 8.290 nan 0.000 0.517 55 A N 0.480 123.207 122.820 -0.156 0.000 1.858 55 A HA 0.322 4.642 4.320 -0.000 0.000 0.216 55 A C 2.806 180.103 177.584 -0.478 0.000 1.190 55 A CA 2.508 54.315 52.037 -0.384 0.000 0.617 55 A CB -1.120 17.469 19.000 -0.685 0.000 0.827 55 A HN 1.600 nan 8.150 nan 0.000 0.443 56 G N -1.926 106.497 108.800 -0.629 0.000 2.418 56 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 56 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 56 G C 1.565 176.498 174.900 0.055 0.000 1.158 56 G CA 1.305 46.276 45.100 -0.216 0.000 0.771 56 G HN 0.548 nan 8.290 nan 0.000 0.545 57 Y N 0.315 120.588 120.300 -0.045 0.000 2.207 57 Y HA -0.053 4.497 4.550 -0.000 0.000 0.287 57 Y C 2.308 178.215 175.900 0.012 0.000 1.156 57 Y CA 1.310 59.412 58.100 0.004 0.000 1.182 57 Y CB -0.395 38.047 38.460 -0.030 0.000 0.979 57 Y HN 0.207 nan 8.280 nan 0.000 0.521 58 F N -0.998 118.882 119.950 -0.117 0.000 2.146 58 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 58 F C 2.241 177.946 175.800 -0.158 0.000 1.096 58 F CA 1.534 59.401 58.000 -0.221 0.000 1.275 58 F CB -0.284 38.610 39.000 -0.175 0.000 1.008 58 F HN -0.150 nan 8.300 nan 0.000 0.480 59 V N 0.258 120.243 119.914 0.119 0.000 2.343 59 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 59 V C 2.235 178.352 176.094 0.038 0.000 1.051 59 V CA 2.252 64.591 62.300 0.066 0.000 1.036 59 V CB -0.808 31.038 31.823 0.038 0.000 0.654 59 V HN 0.429 nan 8.190 nan 0.000 0.451 60 E N -0.641 119.583 120.200 0.040 0.000 2.171 60 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 60 E C 2.115 178.585 176.600 -0.218 0.000 0.997 60 E CA 1.671 58.037 56.400 -0.056 0.000 0.810 60 E CB -0.184 29.456 29.700 -0.100 0.000 0.738 60 E HN 0.761 nan 8.360 nan 0.000 0.467 61 H N 0.142 119.010 119.070 -0.337 0.000 2.276 61 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 61 H C 2.438 177.632 175.328 -0.223 0.000 1.073 61 H CA 1.495 57.345 56.048 -0.330 0.000 1.311 61 H CB -0.042 29.470 29.762 -0.417 0.000 1.379 61 H HN 0.221 nan 8.280 nan 0.000 0.494 62 L N 0.639 121.863 121.223 0.002 0.000 2.127 62 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 62 L C 2.966 179.784 176.870 -0.086 0.000 1.089 62 L CA 0.661 55.496 54.840 -0.008 0.000 0.757 62 L CB -0.530 41.559 42.059 0.050 0.000 0.899 62 L HN 0.262 nan 8.230 nan 0.000 0.434 63 A N 0.293 122.992 122.820 -0.201 0.000 1.971 63 A HA -0.250 4.070 4.320 -0.000 0.000 0.222 63 A C 1.929 179.435 177.584 -0.131 0.000 1.182 63 A CA 1.963 53.804 52.037 -0.327 0.000 0.649 63 A CB -0.875 17.752 19.000 -0.622 0.000 0.818 63 A HN 0.529 nan 8.150 nan 0.000 0.458 64 F N -1.682 118.226 119.950 -0.070 0.000 2.639 64 F HA 0.174 4.700 4.527 -0.000 0.000 0.302 64 F C 1.171 176.934 175.800 -0.062 0.000 1.097 64 F CA -0.377 57.577 58.000 -0.076 0.000 1.294 64 F CB 0.593 39.550 39.000 -0.072 0.000 1.027 64 F HN 0.007 nan 8.300 nan 0.000 0.550 65 K N 1.215 121.673 120.400 0.097 0.000 2.437 65 K HA 0.364 4.684 4.320 -0.000 0.000 0.205 65 K C 0.404 177.018 176.600 0.025 0.000 1.026 65 K CA 0.170 56.486 56.287 0.049 0.000 1.153 65 K CB 0.781 33.297 32.500 0.027 0.000 0.863 65 K HN 0.285 nan 8.250 nan 0.000 0.502 66 G N 1.546 110.359 108.800 0.023 0.000 2.873 66 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.507 66 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.507 66 G C -0.199 174.696 174.900 -0.009 0.000 1.440 66 G CA -0.521 44.581 45.100 0.003 0.000 1.016 66 G HN 0.074 nan 8.290 nan 0.000 0.615 67 T N -0.415 114.129 114.554 -0.017 0.000 2.898 67 T HA 0.663 5.013 4.350 -0.000 0.000 0.283 67 T C 1.313 175.998 174.700 -0.026 0.000 1.059 67 T CA -0.041 62.043 62.100 -0.027 0.000 0.958 67 T CB 1.380 70.226 68.868 -0.036 0.000 1.594 67 T HN 0.317 nan 8.240 nan 0.000 0.598 68 K N 0.600 120.983 120.400 -0.029 0.000 2.098 68 K HA 0.091 4.411 4.320 -0.000 0.000 0.203 68 K C 2.018 178.604 176.600 -0.024 0.000 1.051 68 K CA 1.181 57.453 56.287 -0.025 0.000 0.957 68 K CB -0.809 31.677 32.500 -0.024 0.000 0.738 68 K HN 0.614 nan 8.250 nan 0.000 0.447 69 N N 0.502 119.185 118.700 -0.028 0.000 2.457 69 N HA -0.039 4.701 4.740 -0.000 0.000 0.180 69 N C 0.005 175.498 175.510 -0.028 0.000 1.050 69 N CA 0.546 53.579 53.050 -0.027 0.000 0.906 69 N CB 0.175 38.644 38.487 -0.030 0.000 0.968 69 N HN -0.023 nan 8.380 nan 0.000 0.445 70 R N 0.237 120.719 120.500 -0.029 0.000 2.639 70 R HA 0.293 4.633 4.340 -0.000 0.000 0.273 70 R C -2.784 173.503 176.300 -0.023 0.000 1.732 70 R CA -1.424 54.659 56.100 -0.029 0.000 1.586 70 R CB 1.524 31.802 30.300 -0.037 0.000 1.263 70 R HN 0.091 nan 8.270 nan 0.000 0.615 71 P HA 0.190 nan 4.420 nan 0.000 0.276 71 P C 0.844 178.137 177.300 -0.012 0.000 1.261 71 P CA 0.215 63.306 63.100 -0.014 0.000 0.800 71 P CB 0.816 32.508 31.700 -0.013 0.000 1.066 72 G N 1.403 110.199 108.800 -0.007 0.000 2.634 72 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.309 72 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.309 72 G C 0.583 175.480 174.900 -0.005 0.000 1.265 72 G CA 0.632 45.729 45.100 -0.005 0.000 0.998 72 G HN 0.838 nan 8.290 nan 0.000 0.551 73 N N 1.680 120.374 118.700 -0.010 0.000 2.362 73 N HA 0.387 5.127 4.740 -0.000 0.000 0.211 73 N C 1.876 177.372 175.510 -0.024 0.000 1.170 73 N CA 0.998 54.040 53.050 -0.014 0.000 0.828 73 N CB 0.262 38.740 38.487 -0.015 0.000 1.034 73 N HN 0.825 nan 8.380 nan 0.000 0.475 74 A N 1.069 123.875 122.820 -0.024 0.000 1.930 74 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 74 A C 2.150 179.708 177.584 -0.043 0.000 1.175 74 A CA 0.500 52.519 52.037 -0.031 0.000 0.627 74 A CB -0.398 18.585 19.000 -0.028 0.000 0.815 74 A HN 0.324 nan 8.150 nan 0.000 0.443 75 L N 0.523 121.720 121.223 -0.044 0.000 1.955 75 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 75 L C 2.335 179.152 176.870 -0.088 0.000 1.072 75 L CA 2.528 57.328 54.840 -0.066 0.000 0.755 75 L CB -1.646 40.381 42.059 -0.053 0.000 0.888 75 L HN 0.583 nan 8.230 nan 0.000 0.432 76 E N -0.229 119.922 120.200 -0.081 0.000 2.095 76 E HA -0.326 4.024 4.350 -0.000 0.000 0.212 76 E C 1.975 178.521 176.600 -0.089 0.000 1.044 76 E CA 2.122 58.466 56.400 -0.093 0.000 0.857 76 E CB -0.303 29.359 29.700 -0.064 0.000 0.764 76 E HN 0.521 nan 8.360 nan 0.000 0.462 77 K N 0.574 120.935 120.400 -0.066 0.000 2.209 77 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 77 K C 2.124 178.686 176.600 -0.064 0.000 1.048 77 K CA 0.953 57.204 56.287 -0.059 0.000 0.940 77 K CB -0.012 32.461 32.500 -0.044 0.000 0.729 77 K HN 0.162 nan 8.250 nan 0.000 0.451 78 E N 0.475 120.634 120.200 -0.069 0.000 2.072 78 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 78 E C 2.147 178.699 176.600 -0.080 0.000 0.982 78 E CA 1.004 57.364 56.400 -0.067 0.000 0.803 78 E CB 0.131 29.790 29.700 -0.069 0.000 0.755 78 E HN 0.082 nan 8.360 nan 0.000 0.453 79 V N 1.616 121.467 119.914 -0.105 0.000 2.255 79 V HA -0.223 3.897 4.120 -0.000 0.000 0.243 79 V C 2.144 178.159 176.094 -0.132 0.000 1.038 79 V CA 1.711 63.935 62.300 -0.126 0.000 1.008 79 V CB -0.597 31.121 31.823 -0.174 0.000 0.645 79 V HN 0.199 nan 8.190 nan 0.000 0.449 80 E N 0.640 120.756 120.200 -0.139 0.000 2.065 80 E HA -0.247 4.103 4.350 -0.000 0.000 0.201 80 E C 2.329 178.868 176.600 -0.102 0.000 1.016 80 E CA 1.884 58.202 56.400 -0.138 0.000 0.818 80 E CB -0.336 29.297 29.700 -0.112 0.000 0.749 80 E HN 0.478 nan 8.360 nan 0.000 0.453 81 S N 0.649 116.304 115.700 -0.076 0.000 2.469 81 S HA -0.134 4.336 4.470 -0.000 0.000 0.238 81 S C 1.919 176.492 174.600 -0.045 0.000 0.998 81 S CA 1.266 59.434 58.200 -0.053 0.000 0.957 81 S CB -0.151 63.022 63.200 -0.044 0.000 0.764 81 S HN 0.362 nan 8.310 nan 0.000 0.514 82 M N -1.320 118.248 119.600 -0.052 0.000 2.465 82 M HA 0.429 4.909 4.480 -0.000 0.000 0.249 82 M C 1.365 177.647 176.300 -0.029 0.000 1.130 82 M CA 0.863 56.142 55.300 -0.035 0.000 1.067 82 M CB 0.101 32.682 32.600 -0.030 0.000 1.394 82 M HN 0.207 nan 8.290 nan 0.000 0.483 83 G N 1.176 109.942 108.800 -0.056 0.000 2.157 83 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.239 83 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.239 83 G C 0.229 175.097 174.900 -0.054 0.000 0.982 83 G CA 0.029 45.098 45.100 -0.052 0.000 0.650 83 G HN 0.909 nan 8.290 nan 0.000 0.527 84 A N 0.158 122.936 122.820 -0.070 0.000 2.296 84 A HA 0.707 5.027 4.320 -0.000 0.000 0.264 84 A C 0.203 177.682 177.584 -0.176 0.000 1.097 84 A CA -0.089 51.939 52.037 -0.014 0.000 0.811 84 A CB 0.386 19.379 19.000 -0.011 0.000 1.072 84 A HN 0.542 nan 8.150 nan 0.000 0.495 85 H N -0.523 118.539 119.070 -0.014 0.000 2.600 85 H HA 0.479 5.035 4.556 -0.000 0.000 0.357 85 H C -1.642 173.644 175.328 -0.070 0.000 1.106 85 H CA -0.535 55.496 56.048 -0.029 0.000 1.193 85 H CB 1.784 31.560 29.762 0.024 0.000 1.594 85 H HN 0.432 nan 8.280 nan 0.000 0.526 86 L N 3.913 125.072 121.223 -0.107 0.000 2.316 86 L HA 0.373 4.713 4.340 -0.000 0.000 0.280 86 L C -0.737 175.945 176.870 -0.312 0.000 1.006 86 L CA -0.315 54.337 54.840 -0.312 0.000 0.836 86 L CB 0.792 42.490 42.059 -0.602 0.000 1.221 86 L HN 0.550 nan 8.230 nan 0.000 0.418 87 N N 3.249 121.740 118.700 -0.349 0.000 2.577 87 N HA 0.937 5.677 4.740 -0.000 0.000 0.285 87 N C -1.620 173.717 175.510 -0.289 0.000 1.309 87 N CA -0.092 52.777 53.050 -0.302 0.000 0.798 87 N CB 2.457 40.667 38.487 -0.461 0.000 1.463 87 N HN 0.770 nan 8.380 nan 0.000 0.518 88 A N 0.384 123.101 122.820 -0.172 0.000 2.608 88 A HA 0.650 4.970 4.320 -0.000 0.000 0.292 88 A C -2.130 175.346 177.584 -0.179 0.000 1.066 88 A CA -0.619 51.244 52.037 -0.291 0.000 0.676 88 A CB 0.937 19.834 19.000 -0.172 0.000 1.277 88 A HN 0.726 nan 8.150 nan 0.000 0.413 89 Y N -1.200 118.938 120.300 -0.269 0.000 2.641 89 Y HA 0.770 5.320 4.550 -0.000 0.000 0.333 89 Y C -0.593 175.230 175.900 -0.129 0.000 1.174 89 Y CA -0.404 57.624 58.100 -0.118 0.000 1.057 89 Y CB 1.271 39.729 38.460 -0.004 0.000 1.322 89 Y HN 1.311 nan 8.280 nan 0.000 0.457 90 S N 0.715 116.581 115.700 0.277 0.000 2.619 90 S HA 0.730 5.200 4.470 -0.000 0.000 0.280 90 S C -0.621 174.116 174.600 0.228 0.000 1.150 90 S CA -0.096 58.236 58.200 0.220 0.000 0.978 90 S CB 1.572 64.857 63.200 0.142 0.000 1.041 90 S HN 1.207 nan 8.310 nan 0.000 0.485 91 T N 0.387 115.088 114.554 0.246 0.000 2.855 91 T HA 0.520 4.870 4.350 -0.000 0.000 0.275 91 T C 0.927 175.708 174.700 0.134 0.000 1.022 91 T CA -1.022 61.190 62.100 0.187 0.000 0.977 91 T CB 0.627 69.657 68.868 0.271 0.000 1.559 91 T HN 0.560 nan 8.240 nan 0.000 0.600 92 R N 0.212 120.782 120.500 0.116 0.000 2.236 92 R HA 0.160 4.500 4.340 -0.000 0.000 0.208 92 R C 1.528 177.830 176.300 0.004 0.000 1.036 92 R CA 0.887 56.991 56.100 0.007 0.000 1.001 92 R CB 0.057 30.264 30.300 -0.155 0.000 0.896 92 R HN 0.693 nan 8.270 nan 0.000 0.464 93 E N -1.002 119.204 120.200 0.010 0.000 2.641 93 E HA 0.131 4.481 4.350 -0.000 0.000 0.224 93 E C -0.547 175.837 176.600 -0.360 0.000 0.951 93 E CA -0.007 56.288 56.400 -0.176 0.000 1.102 93 E CB 0.852 30.357 29.700 -0.326 0.000 1.091 93 E HN 0.234 nan 8.360 nan 0.000 0.507 94 H N -0.474 118.732 119.070 0.228 0.000 2.996 94 H HA 0.423 4.979 4.556 -0.000 0.000 0.368 94 H C -0.680 174.697 175.328 0.081 0.000 1.185 94 H CA -0.410 55.737 56.048 0.164 0.000 1.160 94 H CB 2.093 32.006 29.762 0.251 0.000 1.820 94 H HN -0.158 nan 8.280 nan 0.000 0.547 95 T N 1.057 115.627 114.554 0.027 0.000 2.912 95 T HA 0.772 5.122 4.350 -0.000 0.000 0.299 95 T C -0.705 173.581 174.700 -0.689 0.000 1.052 95 T CA -0.682 61.256 62.100 -0.270 0.000 0.996 95 T CB 2.206 70.957 68.868 -0.196 0.000 1.070 95 T HN 0.769 nan 8.240 nan 0.000 0.465 96 A N 2.056 124.188 122.820 -1.147 0.000 2.549 96 A HA 0.828 5.148 4.320 -0.000 0.000 0.297 96 A C -2.237 174.559 177.584 -1.313 0.000 1.061 96 A CA -0.818 50.346 52.037 -1.455 0.000 0.690 96 A CB 1.302 18.950 19.000 -2.253 0.000 1.287 96 A HN 0.802 nan 8.150 nan 0.000 0.402 97 Y N 0.646 120.598 120.300 -0.579 0.000 2.386 97 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 97 Y C -0.593 175.197 175.900 -0.184 0.000 1.002 97 Y CA -0.511 57.424 58.100 -0.276 0.000 1.068 97 Y CB 2.022 40.460 38.460 -0.036 0.000 1.203 97 Y HN 0.806 nan 8.280 nan 0.000 0.443 98 Y N 1.163 121.480 120.300 0.029 0.000 2.597 98 Y HA 0.843 5.393 4.550 -0.000 0.000 0.340 98 Y C -1.831 174.119 175.900 0.083 0.000 1.097 98 Y CA -2.039 56.105 58.100 0.073 0.000 1.037 98 Y CB 1.351 39.883 38.460 0.119 0.000 1.305 98 Y HN 0.340 nan 8.280 nan 0.000 0.463 99 I N 2.738 123.503 120.570 0.326 0.000 2.433 99 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 99 I C -0.751 175.521 176.117 0.258 0.000 1.001 99 I CA -1.076 60.344 61.300 0.200 0.000 1.119 99 I CB 2.064 40.122 38.000 0.097 0.000 1.289 99 I HN 0.684 nan 8.210 nan 0.000 0.438 100 K N 4.632 125.180 120.400 0.245 0.000 2.183 100 K HA 0.798 5.118 4.320 -0.000 0.000 0.274 100 K C -0.604 176.088 176.600 0.154 0.000 1.009 100 K CA -0.366 56.037 56.287 0.193 0.000 0.888 100 K CB 2.253 34.861 32.500 0.180 0.000 1.078 100 K HN 0.799 nan 8.250 nan 0.000 0.459 101 A N 2.517 125.402 122.820 0.110 0.000 2.612 101 A HA 0.350 4.670 4.320 -0.000 0.000 0.293 101 A C -1.578 176.043 177.584 0.061 0.000 1.075 101 A CA -0.869 51.218 52.037 0.083 0.000 0.680 101 A CB 0.762 19.798 19.000 0.060 0.000 1.279 101 A HN 0.529 nan 8.150 nan 0.000 0.411 102 L N 1.516 122.769 121.223 0.049 0.000 2.578 102 L HA 0.067 4.406 4.340 -0.000 0.000 0.279 102 L C 2.093 178.983 176.870 0.033 0.000 1.227 102 L CA 1.557 56.419 54.840 0.036 0.000 0.900 102 L CB 0.551 42.627 42.059 0.028 0.000 1.144 102 L HN 1.087 nan 8.230 nan 0.000 0.496 103 S N 3.830 119.547 115.700 0.030 0.000 2.392 103 S HA -0.234 4.236 4.470 -0.000 0.000 0.232 103 S C 1.513 176.129 174.600 0.026 0.000 1.041 103 S CA 1.832 60.049 58.200 0.028 0.000 1.026 103 S CB -0.279 62.936 63.200 0.024 0.000 0.845 103 S HN 0.755 nan 8.310 nan 0.000 0.465 104 K N -0.368 120.045 120.400 0.022 0.000 2.569 104 K HA 0.163 4.482 4.320 -0.000 0.000 0.193 104 K C 0.054 176.665 176.600 0.018 0.000 1.026 104 K CA 0.733 57.032 56.287 0.019 0.000 1.093 104 K CB 0.032 32.541 32.500 0.016 0.000 0.849 104 K HN 0.200 nan 8.250 nan 0.000 0.509 105 D N 0.333 120.745 120.400 0.020 0.000 2.469 105 D HA 0.025 4.665 4.640 -0.000 0.000 0.215 105 D C 1.072 177.384 176.300 0.019 0.000 1.154 105 D CA -0.178 53.831 54.000 0.015 0.000 0.832 105 D CB 0.436 41.243 40.800 0.012 0.000 1.008 105 D HN 0.112 nan 8.370 nan 0.000 0.506 106 L N 1.688 122.928 121.223 0.029 0.000 2.013 106 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 106 L C -0.936 175.955 176.870 0.036 0.000 1.073 106 L CA 2.313 57.175 54.840 0.038 0.000 0.753 106 L CB -1.150 40.934 42.059 0.040 0.000 0.890 106 L HN -0.038 nan 8.230 nan 0.000 0.432 107 P HA -0.239 nan 4.420 nan 0.000 0.215 107 P C 1.531 178.820 177.300 -0.019 0.000 1.163 107 P CA 1.855 64.978 63.100 0.040 0.000 0.894 107 P CB -0.032 31.695 31.700 0.045 0.000 0.791 108 K N -0.826 119.556 120.400 -0.031 0.000 2.103 108 K HA -0.013 4.307 4.320 -0.000 0.000 0.204 108 K C 2.027 178.581 176.600 -0.077 0.000 1.052 108 K CA 1.097 57.340 56.287 -0.075 0.000 0.945 108 K CB -0.723 31.745 32.500 -0.052 0.000 0.722 108 K HN -0.081 nan 8.250 nan 0.000 0.443 109 A N 0.432 123.235 122.820 -0.029 0.000 1.873 109 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 109 A C 2.246 179.834 177.584 0.005 0.000 1.193 109 A CA 1.986 54.021 52.037 -0.004 0.000 0.629 109 A CB -0.926 18.095 19.000 0.035 0.000 0.826 109 A HN 0.160 nan 8.150 nan 0.000 0.447 110 V N -0.167 119.759 119.914 0.020 0.000 2.343 110 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 110 V C 2.536 178.576 176.094 -0.089 0.000 1.051 110 V CA 2.301 64.645 62.300 0.073 0.000 1.036 110 V CB -0.623 31.287 31.823 0.145 0.000 0.654 110 V HN 0.738 nan 8.190 nan 0.000 0.451 111 E N -0.416 119.592 120.200 -0.320 0.000 2.085 111 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 111 E C 2.201 178.618 176.600 -0.306 0.000 0.994 111 E CA 1.308 57.341 56.400 -0.612 0.000 0.801 111 E CB -0.038 29.288 29.700 -0.624 0.000 0.743 111 E HN 0.337 nan 8.360 nan 0.000 0.453 112 L N 0.640 121.757 121.223 -0.178 0.000 2.017 112 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 112 L C 2.350 179.170 176.870 -0.083 0.000 1.073 112 L CA 1.243 56.012 54.840 -0.119 0.000 0.745 112 L CB -1.027 40.975 42.059 -0.095 0.000 0.894 112 L HN 0.262 nan 8.230 nan 0.000 0.432 113 L N -0.588 120.625 121.223 -0.016 0.000 2.042 113 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 113 L C 2.680 179.563 176.870 0.022 0.000 1.076 113 L CA 2.041 56.931 54.840 0.084 0.000 0.749 113 L CB -1.813 40.398 42.059 0.254 0.000 0.893 113 L HN 0.280 nan 8.230 nan 0.000 0.432 114 A N -0.673 122.012 122.820 -0.224 0.000 1.865 114 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 114 A C 2.195 179.611 177.584 -0.281 0.000 1.191 114 A CA 1.973 53.628 52.037 -0.637 0.000 0.623 114 A CB -0.836 17.579 19.000 -0.975 0.000 0.826 114 A HN 0.416 nan 8.150 nan 0.000 0.444 115 D N 0.003 120.279 120.400 -0.207 0.000 2.116 115 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 115 D C 1.892 178.139 176.300 -0.088 0.000 0.998 115 D CA 1.532 55.455 54.000 -0.128 0.000 0.836 115 D CB -0.195 40.539 40.800 -0.110 0.000 0.951 115 D HN 0.440 nan 8.370 nan 0.000 0.449 116 I N 0.043 120.566 120.570 -0.078 0.000 2.090 116 I HA -0.218 3.952 4.170 -0.000 0.000 0.236 116 I C 2.537 178.594 176.117 -0.100 0.000 1.064 116 I CA 0.728 61.979 61.300 -0.082 0.000 1.324 116 I CB -1.110 36.842 38.000 -0.080 0.000 1.044 116 I HN -0.048 nan 8.210 nan 0.000 0.399 117 V N 0.661 120.544 119.914 -0.052 0.000 2.568 117 V HA -0.270 3.850 4.120 -0.000 0.000 0.253 117 V C 2.334 178.496 176.094 0.112 0.000 1.072 117 V CA 1.830 64.177 62.300 0.078 0.000 1.084 117 V CB -0.716 31.236 31.823 0.214 0.000 0.676 117 V HN 0.527 nan 8.190 nan 0.000 0.469 118 Q N -0.599 119.213 119.800 0.020 0.000 2.514 118 Q HA 0.109 4.449 4.340 -0.000 0.000 0.208 118 Q C 1.138 177.128 176.000 -0.018 0.000 0.938 118 Q CA 0.700 56.511 55.803 0.013 0.000 0.892 118 Q CB 0.084 28.811 28.738 -0.019 0.000 1.050 118 Q HN 0.642 nan 8.270 nan 0.000 0.595 119 N N 0.331 119.007 118.700 -0.040 0.000 2.389 119 N HA 0.135 4.875 4.740 -0.000 0.000 0.237 119 N C -0.857 174.628 175.510 -0.042 0.000 1.148 119 N CA -0.278 52.748 53.050 -0.039 0.000 0.854 119 N CB 0.437 38.899 38.487 -0.041 0.000 1.115 119 N HN 0.144 nan 8.380 nan 0.000 0.492 120 C N 0.843 120.113 119.300 -0.050 0.000 2.616 120 C HA 0.041 4.501 4.460 -0.000 0.000 0.402 120 C C 1.946 176.909 174.990 -0.044 0.000 1.436 120 C CA -0.125 58.861 59.018 -0.055 0.000 1.521 120 C CB -1.185 26.507 27.740 -0.079 0.000 2.413 120 C HN 0.541 nan 8.230 nan 0.000 0.617 121 S N 4.417 120.097 115.700 -0.033 0.000 2.359 121 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 121 S C 1.093 175.677 174.600 -0.027 0.000 1.035 121 S CA 1.409 59.593 58.200 -0.026 0.000 1.018 121 S CB -0.495 62.694 63.200 -0.019 0.000 0.876 121 S HN 0.981 nan 8.310 nan 0.000 0.448 122 L N 1.329 122.538 121.223 -0.023 0.000 3.660 122 L HA -0.167 4.173 4.340 -0.000 0.000 0.440 122 L C -0.236 176.625 176.870 -0.016 0.000 1.262 122 L CA -0.008 54.821 54.840 -0.019 0.000 0.837 122 L CB -1.518 40.517 42.059 -0.040 0.000 1.689 122 L HN 0.293 nan 8.230 nan 0.000 0.890 123 E N 0.653 120.849 120.200 -0.006 0.000 2.415 123 E HA -0.054 4.296 4.350 -0.000 0.000 0.260 123 E C 1.027 177.627 176.600 -0.000 0.000 1.016 123 E CA -0.146 56.251 56.400 -0.006 0.000 0.924 123 E CB 0.662 30.360 29.700 -0.003 0.000 0.961 123 E HN 0.228 nan 8.360 nan 0.000 0.459 124 D N 2.141 122.536 120.400 -0.009 0.000 2.218 124 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 124 D C 1.804 178.108 176.300 0.007 0.000 1.007 124 D CA 2.042 56.037 54.000 -0.009 0.000 0.879 124 D CB 0.133 40.923 40.800 -0.016 0.000 0.918 124 D HN 0.470 nan 8.370 nan 0.000 0.449 125 S N -0.209 115.496 115.700 0.009 0.000 2.387 125 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 125 S C 1.869 176.486 174.600 0.027 0.000 1.026 125 S CA 0.583 58.792 58.200 0.015 0.000 0.972 125 S CB -0.129 63.076 63.200 0.009 0.000 0.814 125 S HN 0.120 nan 8.310 nan 0.000 0.477 126 Q N 1.306 121.124 119.800 0.030 0.000 2.020 126 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 126 Q C 2.365 178.415 176.000 0.083 0.000 0.982 126 Q CA 1.488 57.317 55.803 0.043 0.000 0.838 126 Q CB -0.693 28.067 28.738 0.037 0.000 0.899 126 Q HN 0.696 nan 8.270 nan 0.000 0.423 127 I N 0.628 121.265 120.570 0.111 0.000 2.194 127 I HA -0.259 3.911 4.170 -0.000 0.000 0.246 127 I C 1.429 177.685 176.117 0.233 0.000 1.093 127 I CA 1.809 63.254 61.300 0.242 0.000 1.355 127 I CB -0.402 37.668 38.000 0.117 0.000 1.046 127 I HN 0.092 nan 8.210 nan 0.000 0.413 128 E N 1.598 121.866 120.200 0.113 0.000 2.077 128 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 128 E C 2.181 178.820 176.600 0.064 0.000 0.989 128 E CA 1.290 57.741 56.400 0.086 0.000 0.800 128 E CB -0.387 29.339 29.700 0.044 0.000 0.746 128 E HN 0.616 nan 8.360 nan 0.000 0.452 129 K N 0.532 120.960 120.400 0.046 0.000 2.097 129 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 129 K C 1.880 178.480 176.600 0.000 0.000 1.049 129 K CA 0.970 57.270 56.287 0.022 0.000 0.933 129 K CB 0.089 32.599 32.500 0.017 0.000 0.717 129 K HN 0.012 nan 8.250 nan 0.000 0.442 130 E N 0.320 120.515 120.200 -0.009 0.000 2.274 130 E HA -0.118 4.231 4.350 -0.000 0.000 0.194 130 E C 1.811 178.247 176.600 -0.274 0.000 0.996 130 E CA 0.577 56.891 56.400 -0.142 0.000 0.840 130 E CB -0.048 29.519 29.700 -0.222 0.000 0.772 130 E HN 0.234 nan 8.360 nan 0.000 0.491 131 R N 0.903 121.354 120.500 -0.081 0.000 2.094 131 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 131 R C 1.833 178.087 176.300 -0.076 0.000 1.137 131 R CA 1.707 57.790 56.100 -0.028 0.000 0.943 131 R CB -0.039 30.333 30.300 0.121 0.000 0.850 131 R HN 0.087 nan 8.270 nan 0.000 0.433 132 D N -0.449 119.929 120.400 -0.037 0.000 2.219 132 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 132 D C 1.785 178.063 176.300 -0.037 0.000 0.970 132 D CA 0.850 54.833 54.000 -0.027 0.000 0.851 132 D CB 0.263 41.059 40.800 -0.007 0.000 0.943 132 D HN 0.100 nan 8.370 nan 0.000 0.488 133 V N 1.180 121.060 119.914 -0.056 0.000 2.307 133 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 133 V C 2.541 178.620 176.094 -0.024 0.000 1.045 133 V CA 0.994 63.282 62.300 -0.021 0.000 1.024 133 V CB -0.219 31.615 31.823 0.018 0.000 0.651 133 V HN 0.165 nan 8.190 nan 0.000 0.449 134 I N -0.666 119.807 120.570 -0.160 0.000 2.127 134 I HA -0.258 3.912 4.170 -0.000 0.000 0.241 134 I C 2.407 178.504 176.117 -0.035 0.000 1.075 134 I CA 1.225 62.433 61.300 -0.153 0.000 1.334 134 I CB -0.475 37.279 38.000 -0.410 0.000 1.040 134 I HN 0.250 nan 8.210 nan 0.000 0.405 135 L N 0.448 121.641 121.223 -0.051 0.000 2.021 135 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 135 L C 2.589 179.459 176.870 0.000 0.000 1.074 135 L CA 1.889 56.720 54.840 -0.015 0.000 0.760 135 L CB -1.216 40.837 42.059 -0.010 0.000 0.889 135 L HN 0.296 nan 8.230 nan 0.000 0.433 136 Q N -0.433 119.369 119.800 0.003 0.000 2.084 136 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 136 Q C 2.135 178.151 176.000 0.026 0.000 0.978 136 Q CA 1.738 57.550 55.803 0.014 0.000 0.844 136 Q CB -0.029 28.718 28.738 0.014 0.000 0.898 136 Q HN 0.537 nan 8.270 nan 0.000 0.426 137 E N -0.439 119.791 120.200 0.048 0.000 2.153 137 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 137 E C 1.877 178.500 176.600 0.038 0.000 0.988 137 E CA 0.953 57.397 56.400 0.073 0.000 0.811 137 E CB -0.070 29.731 29.700 0.169 0.000 0.746 137 E HN 0.378 nan 8.360 nan 0.000 0.466 138 L N 0.642 121.877 121.223 0.020 0.000 2.017 138 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 138 L C 2.604 179.470 176.870 -0.006 0.000 1.073 138 L CA 1.321 56.156 54.840 -0.009 0.000 0.745 138 L CB -0.457 41.594 42.059 -0.014 0.000 0.894 138 L HN 0.172 nan 8.230 nan 0.000 0.432 139 Q N -0.331 119.472 119.800 0.005 0.000 2.084 139 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 139 Q C 2.149 178.154 176.000 0.008 0.000 0.978 139 Q CA 1.735 57.543 55.803 0.009 0.000 0.844 139 Q CB -0.136 28.610 28.738 0.013 0.000 0.898 139 Q HN 0.464 nan 8.270 nan 0.000 0.426 140 E N 0.891 121.098 120.200 0.011 0.000 2.033 140 E HA -0.265 4.085 4.350 -0.000 0.000 0.199 140 E C 1.555 178.155 176.600 0.000 0.000 1.011 140 E CA 1.479 57.886 56.400 0.011 0.000 0.815 140 E CB -0.041 29.671 29.700 0.021 0.000 0.755 140 E HN 0.324 nan 8.360 nan 0.000 0.451 141 N N 1.347 120.041 118.700 -0.010 0.000 2.149 141 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 141 N C 1.366 176.850 175.510 -0.042 0.000 1.019 141 N CA 1.401 54.431 53.050 -0.034 0.000 0.857 141 N CB -0.631 37.821 38.487 -0.058 0.000 0.997 141 N HN 0.274 nan 8.380 nan 0.000 0.426 142 D N -0.249 120.132 120.400 -0.031 0.000 2.357 142 D HA -0.092 4.548 4.640 -0.000 0.000 0.216 142 D C 1.517 177.823 176.300 0.010 0.000 0.973 142 D CA 1.082 55.066 54.000 -0.026 0.000 0.912 142 D CB -0.266 40.534 40.800 0.000 0.000 0.900 142 D HN 0.498 nan 8.370 nan 0.000 0.501 143 T N -3.555 111.003 114.554 0.007 0.000 3.086 143 T HA 0.070 4.420 4.350 -0.000 0.000 0.250 143 T C 0.971 175.671 174.700 -0.001 0.000 1.074 143 T CA -0.332 61.777 62.100 0.017 0.000 0.988 143 T CB 0.249 69.124 68.868 0.012 0.000 0.988 143 T HN -0.082 nan 8.240 nan 0.000 0.530 144 S N 1.601 117.288 115.700 -0.020 0.000 2.592 144 S HA 0.367 4.837 4.470 -0.000 0.000 0.305 144 S C 1.343 175.894 174.600 -0.082 0.000 1.118 144 S CA -0.732 57.442 58.200 -0.043 0.000 1.075 144 S CB -0.344 62.831 63.200 -0.041 0.000 1.107 144 S HN 0.392 nan 8.310 nan 0.000 0.503 145 M N 3.077 122.591 119.600 -0.144 0.000 2.143 145 M HA -0.199 4.281 4.480 -0.000 0.000 0.258 145 M C 2.420 178.510 176.300 -0.351 0.000 1.071 145 M CA 1.658 56.797 55.300 -0.268 0.000 1.088 145 M CB -0.361 31.831 32.600 -0.679 0.000 1.360 145 M HN 0.659 nan 8.290 nan 0.000 0.404 146 R N 0.614 120.937 120.500 -0.294 0.000 2.066 146 R HA -0.149 4.190 4.340 -0.000 0.000 0.232 146 R C 1.395 177.725 176.300 0.049 0.000 1.131 146 R CA 2.059 58.167 56.100 0.013 0.000 0.955 146 R CB -0.147 30.208 30.300 0.092 0.000 0.851 146 R HN 0.287 nan 8.270 nan 0.000 0.432 147 D N -0.077 120.296 120.400 -0.044 0.000 2.117 147 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 147 D C 1.913 178.156 176.300 -0.095 0.000 0.987 147 D CA 1.121 55.082 54.000 -0.065 0.000 0.829 147 D CB -0.044 40.700 40.800 -0.093 0.000 0.961 147 D HN 0.044 nan 8.370 nan 0.000 0.460 148 V N 0.168 119.969 119.914 -0.189 0.000 2.343 148 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 148 V C 2.432 178.211 176.094 -0.525 0.000 1.051 148 V CA 1.026 63.061 62.300 -0.441 0.000 1.036 148 V CB -0.379 31.099 31.823 -0.575 0.000 0.654 148 V HN 0.107 nan 8.190 nan 0.000 0.451 149 V N -0.954 118.833 119.914 -0.212 0.000 2.427 149 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 149 V C 2.117 178.216 176.094 0.009 0.000 1.051 149 V CA 2.000 64.263 62.300 -0.061 0.000 1.048 149 V CB -0.388 31.526 31.823 0.152 0.000 0.666 149 V HN 0.499 nan 8.190 nan 0.000 0.456 150 F N 0.352 120.292 119.950 -0.017 0.000 2.259 150 F HA -0.055 4.471 4.527 -0.000 0.000 0.298 150 F C 2.308 178.205 175.800 0.162 0.000 1.088 150 F CA 1.350 59.394 58.000 0.073 0.000 1.358 150 F CB -0.494 38.493 39.000 -0.022 0.000 1.040 150 F HN 0.220 nan 8.300 nan 0.000 0.505 151 N N -0.593 118.203 118.700 0.160 0.000 2.166 151 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 151 N C 1.923 177.574 175.510 0.236 0.000 1.019 151 N CA 1.274 54.382 53.050 0.098 0.000 0.856 151 N CB -0.632 37.831 38.487 -0.040 0.000 0.993 151 N HN 0.392 nan 8.380 nan 0.000 0.426 152 Y N 0.656 120.987 120.300 0.052 0.000 2.200 152 Y HA -0.094 4.455 4.550 -0.000 0.000 0.290 152 Y C 2.491 178.408 175.900 0.029 0.000 1.137 152 Y CA 0.065 58.174 58.100 0.016 0.000 1.163 152 Y CB -0.060 38.390 38.460 -0.016 0.000 0.988 152 Y HN 0.052 nan 8.280 nan 0.000 0.518 153 L N 0.015 121.366 121.223 0.213 0.000 2.012 153 L HA -0.309 4.031 4.340 -0.000 0.000 0.210 153 L C 2.013 178.900 176.870 0.029 0.000 1.073 153 L CA 2.142 57.024 54.840 0.070 0.000 0.748 153 L CB -0.649 41.403 42.059 -0.011 0.000 0.891 153 L HN 0.349 nan 8.230 nan 0.000 0.431 154 H N -0.437 118.702 119.070 0.116 0.000 2.357 154 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 154 H C 2.228 177.637 175.328 0.136 0.000 1.082 154 H CA 1.553 57.728 56.048 0.213 0.000 1.342 154 H CB -0.245 29.676 29.762 0.265 0.000 1.389 154 H HN 0.471 nan 8.280 nan 0.000 0.511 155 A N -0.597 122.358 122.820 0.225 0.000 1.940 155 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 155 A C 2.447 180.030 177.584 -0.002 0.000 1.176 155 A CA 2.244 54.348 52.037 0.111 0.000 0.631 155 A CB -0.875 18.183 19.000 0.096 0.000 0.814 155 A HN 0.480 nan 8.150 nan 0.000 0.446 156 T N -1.397 113.118 114.554 -0.066 0.000 2.939 156 T HA 0.231 4.581 4.350 -0.000 0.000 0.254 156 T C 2.039 176.548 174.700 -0.318 0.000 1.041 156 T CA 1.423 63.427 62.100 -0.160 0.000 1.142 156 T CB -0.397 68.384 68.868 -0.145 0.000 0.874 156 T HN 0.493 nan 8.240 nan 0.000 0.452 157 A N 0.478 123.002 122.820 -0.494 0.000 1.908 157 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 157 A C 1.275 178.245 177.584 -1.023 0.000 1.181 157 A CA 1.230 52.625 52.037 -1.070 0.000 0.627 157 A CB -0.710 17.480 19.000 -1.350 0.000 0.818 157 A HN 0.622 nan 8.150 nan 0.000 0.445 158 F N 0.429 120.248 119.950 -0.218 0.000 2.850 158 F HA 0.153 4.680 4.527 -0.000 0.000 0.306 158 F C 1.818 177.565 175.800 -0.087 0.000 1.162 158 F CA -0.012 57.916 58.000 -0.119 0.000 1.327 158 F CB -0.172 38.794 39.000 -0.057 0.000 0.953 158 F HN 0.422 nan 8.300 nan 0.000 0.507 159 Q N 0.357 120.140 119.800 -0.027 0.000 2.250 159 Q HA -0.241 4.099 4.340 -0.000 0.000 0.215 159 Q C 1.670 177.672 176.000 0.002 0.000 1.002 159 Q CA 2.116 57.904 55.803 -0.026 0.000 0.910 159 Q CB -0.822 27.868 28.738 -0.081 0.000 0.939 159 Q HN 0.488 nan 8.270 nan 0.000 0.416 160 G N 0.682 109.492 108.800 0.017 0.000 3.690 160 G HA2 0.234 4.194 3.960 -0.000 0.000 0.283 160 G HA3 0.234 4.194 3.960 -0.000 0.000 0.283 160 G C -0.095 174.819 174.900 0.024 0.000 1.057 160 G CA 0.291 45.400 45.100 0.014 0.000 0.821 160 G HN 0.491 nan 8.290 nan 0.000 0.526 161 T N -3.494 111.085 114.554 0.042 0.000 2.910 161 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 161 T C -2.071 172.625 174.700 -0.008 0.000 1.050 161 T CA -1.685 60.428 62.100 0.022 0.000 1.011 161 T CB 2.712 71.608 68.868 0.047 0.000 1.195 161 T HN -0.183 nan 8.240 nan 0.000 0.540 162 P HA 0.077 nan 4.420 nan 0.000 0.219 162 P C 1.466 178.693 177.300 -0.122 0.000 1.150 162 P CA 0.230 63.282 63.100 -0.079 0.000 0.814 162 P CB -0.035 31.601 31.700 -0.107 0.000 0.787 163 L N -0.878 120.218 121.223 -0.212 0.000 2.549 163 L HA -0.012 4.328 4.340 -0.000 0.000 0.229 163 L C 2.098 178.938 176.870 -0.051 0.000 1.158 163 L CA 0.922 55.553 54.840 -0.348 0.000 0.842 163 L CB -1.398 40.151 42.059 -0.850 0.000 0.952 163 L HN -0.094 nan 8.230 nan 0.000 0.452 164 A N -1.657 121.202 122.820 0.066 0.000 2.016 164 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 164 A C 1.206 178.846 177.584 0.093 0.000 1.162 164 A CA 0.266 52.398 52.037 0.159 0.000 0.662 164 A CB -0.257 18.807 19.000 0.106 0.000 0.812 164 A HN 0.486 nan 8.150 nan 0.000 0.450 165 Q N 0.775 120.588 119.800 0.021 0.000 2.354 165 Q HA 0.418 4.758 4.340 -0.000 0.000 0.244 165 Q C 0.325 176.302 176.000 -0.038 0.000 0.969 165 Q CA -0.022 55.777 55.803 -0.006 0.000 0.885 165 Q CB 0.840 29.565 28.738 -0.022 0.000 1.241 165 Q HN 0.524 nan 8.270 nan 0.000 0.461 166 S N -0.220 115.448 115.700 -0.053 0.000 2.681 166 S HA 0.217 4.687 4.470 -0.000 0.000 0.270 166 S C 0.923 175.452 174.600 -0.119 0.000 1.209 166 S CA -0.848 57.291 58.200 -0.103 0.000 0.988 166 S CB 0.862 63.998 63.200 -0.107 0.000 1.006 166 S HN 0.424 nan 8.310 nan 0.000 0.558 167 V N 1.188 121.005 119.914 -0.161 0.000 2.407 167 V HA -0.048 4.072 4.120 -0.000 0.000 0.245 167 V C 2.399 178.339 176.094 -0.256 0.000 1.041 167 V CA 1.872 64.076 62.300 -0.160 0.000 1.040 167 V CB -1.196 30.539 31.823 -0.147 0.000 0.671 167 V HN 0.854 nan 8.190 nan 0.000 0.455 168 E N 0.262 120.194 120.200 -0.446 0.000 2.208 168 E HA 0.284 4.634 4.350 -0.000 0.000 0.193 168 E C 1.135 177.621 176.600 -0.190 0.000 0.988 168 E CA 0.769 56.813 56.400 -0.593 0.000 0.828 168 E CB -0.188 29.116 29.700 -0.662 0.000 0.763 168 E HN 0.634 nan 8.360 nan 0.000 0.478 169 G N 0.600 109.321 108.800 -0.131 0.000 2.757 169 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.638 169 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.638 169 G C -2.687 172.186 174.900 -0.045 0.000 1.344 169 G CA -0.703 44.364 45.100 -0.056 0.000 0.855 169 G HN 0.027 nan 8.290 nan 0.000 0.537 170 P HA 0.392 nan 4.420 nan 0.000 0.279 170 P C 1.163 178.462 177.300 -0.002 0.000 1.252 170 P CA 0.214 63.307 63.100 -0.012 0.000 0.811 170 P CB 1.220 32.917 31.700 -0.006 0.000 1.035 171 S N -0.083 115.616 115.700 -0.001 0.000 2.383 171 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 171 S C 1.479 176.089 174.600 0.017 0.000 1.030 171 S CA 1.124 59.329 58.200 0.008 0.000 1.002 171 S CB -0.918 62.286 63.200 0.006 0.000 0.829 171 S HN 0.459 nan 8.310 nan 0.000 0.467 172 E N 1.775 121.982 120.200 0.011 0.000 2.150 172 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 172 E C 1.837 178.446 176.600 0.016 0.000 0.985 172 E CA 0.725 57.132 56.400 0.012 0.000 0.814 172 E CB -0.474 29.229 29.700 0.005 0.000 0.752 172 E HN 0.717 nan 8.360 nan 0.000 0.466 173 N N 0.236 118.947 118.700 0.018 0.000 2.244 173 N HA -0.106 4.633 4.740 -0.000 0.000 0.183 173 N C 1.914 177.458 175.510 0.056 0.000 1.016 173 N CA 0.697 53.760 53.050 0.021 0.000 0.866 173 N CB 0.226 38.723 38.487 0.018 0.000 0.980 173 N HN -0.041 nan 8.380 nan 0.000 0.430 174 V N 1.474 121.438 119.914 0.084 0.000 2.453 174 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 174 V C 2.217 178.401 176.094 0.150 0.000 1.048 174 V CA 1.351 63.750 62.300 0.165 0.000 1.049 174 V CB -0.404 31.476 31.823 0.095 0.000 0.672 174 V HN 0.257 nan 8.190 nan 0.000 0.457 175 R N 1.032 121.576 120.500 0.073 0.000 2.075 175 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 175 R C 2.254 178.572 176.300 0.030 0.000 1.126 175 R CA 1.678 57.809 56.100 0.051 0.000 0.963 175 R CB -0.190 30.127 30.300 0.028 0.000 0.858 175 R HN 0.633 nan 8.270 nan 0.000 0.435 176 K N -0.495 119.911 120.400 0.010 0.000 2.354 176 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 176 K C 0.212 176.777 176.600 -0.059 0.000 1.045 176 K CA -0.195 56.080 56.287 -0.020 0.000 1.026 176 K CB 0.121 32.611 32.500 -0.017 0.000 0.866 176 K HN -0.148 nan 8.250 nan 0.000 0.530 177 L N 3.266 124.441 121.223 -0.081 0.000 2.667 177 L HA -0.035 4.304 4.340 -0.000 0.000 0.278 177 L C 0.379 177.091 176.870 -0.263 0.000 1.217 177 L CA 0.591 55.321 54.840 -0.183 0.000 0.935 177 L CB 0.067 41.969 42.059 -0.262 0.000 1.193 177 L HN 0.430 nan 8.230 nan 0.000 0.493 178 S N 4.120 119.692 115.700 -0.214 0.000 2.718 178 S HA 0.513 4.983 4.470 -0.000 0.000 0.300 178 S C 1.170 175.637 174.600 -0.223 0.000 1.117 178 S CA -0.590 57.494 58.200 -0.194 0.000 1.002 178 S CB 1.394 64.525 63.200 -0.114 0.000 1.092 178 S HN 0.646 nan 8.310 nan 0.000 0.542 179 R N 0.508 120.901 120.500 -0.179 0.000 2.096 179 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 179 R C 2.230 178.458 176.300 -0.120 0.000 1.139 179 R CA 1.916 57.923 56.100 -0.156 0.000 0.952 179 R CB -1.203 29.035 30.300 -0.104 0.000 0.854 179 R HN 0.838 nan 8.270 nan 0.000 0.436 180 A N 0.977 123.742 122.820 -0.091 0.000 1.940 180 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 180 A C 1.701 179.250 177.584 -0.057 0.000 1.176 180 A CA 1.867 53.866 52.037 -0.064 0.000 0.631 180 A CB -0.524 18.447 19.000 -0.049 0.000 0.814 180 A HN 0.454 nan 8.150 nan 0.000 0.446 181 D N -0.016 120.337 120.400 -0.078 0.000 2.144 181 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 181 D C 1.965 178.240 176.300 -0.041 0.000 0.984 181 D CA 1.105 55.069 54.000 -0.059 0.000 0.834 181 D CB -0.191 40.550 40.800 -0.098 0.000 0.955 181 D HN 0.497 nan 8.370 nan 0.000 0.465 182 L N 0.689 121.850 121.223 -0.103 0.000 2.023 182 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 182 L C 2.807 179.673 176.870 -0.007 0.000 1.073 182 L CA 1.578 56.367 54.840 -0.085 0.000 0.745 182 L CB -1.095 40.864 42.059 -0.168 0.000 0.900 182 L HN 0.091 nan 8.230 nan 0.000 0.435 183 T N -2.510 112.019 114.554 -0.041 0.000 2.720 183 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 183 T C 1.606 176.297 174.700 -0.016 0.000 1.037 183 T CA 1.607 63.685 62.100 -0.037 0.000 1.144 183 T CB -0.418 68.423 68.868 -0.045 0.000 0.864 183 T HN 0.346 nan 8.240 nan 0.000 0.444 184 E N 0.147 120.347 120.200 0.001 0.000 2.077 184 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 184 E C 1.888 178.509 176.600 0.035 0.000 0.989 184 E CA 1.249 57.651 56.400 0.004 0.000 0.800 184 E CB -0.356 29.348 29.700 0.006 0.000 0.746 184 E HN 0.730 nan 8.360 nan 0.000 0.452 185 Y N 1.035 121.321 120.300 -0.023 0.000 2.224 185 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 185 Y C 1.957 177.896 175.900 0.065 0.000 1.146 185 Y CA 1.096 59.242 58.100 0.075 0.000 1.182 185 Y CB -0.110 38.397 38.460 0.077 0.000 0.983 185 Y HN -0.000 nan 8.280 nan 0.000 0.524 186 L N -0.754 120.498 121.223 0.049 0.000 1.988 186 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 186 L C 2.587 179.386 176.870 -0.119 0.000 1.071 186 L CA 2.036 56.770 54.840 -0.177 0.000 0.744 186 L CB -0.718 41.221 42.059 -0.200 0.000 0.893 186 L HN 0.154 nan 8.230 nan 0.000 0.433 187 S N -0.511 115.137 115.700 -0.087 0.000 2.374 187 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 187 S C 2.070 176.586 174.600 -0.140 0.000 1.037 187 S CA 1.245 59.398 58.200 -0.079 0.000 1.024 187 S CB -0.440 62.719 63.200 -0.068 0.000 0.861 187 S HN 0.328 nan 8.310 nan 0.000 0.456 188 R N 0.028 120.384 120.500 -0.241 0.000 2.096 188 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 188 R C 1.623 177.541 176.300 -0.636 0.000 1.127 188 R CA 1.369 57.188 56.100 -0.469 0.000 0.968 188 R CB -0.159 29.765 30.300 -0.627 0.000 0.861 188 R HN 0.571 nan 8.270 nan 0.000 0.440 189 H N -2.726 116.227 119.070 -0.195 0.000 2.657 189 H HA 0.065 4.620 4.556 -0.000 0.000 0.262 189 H C 0.135 175.478 175.328 0.026 0.000 0.965 189 H CA 0.002 55.939 56.048 -0.184 0.000 1.184 189 H CB 0.081 29.592 29.762 -0.418 0.000 1.443 189 H HN 0.018 nan 8.280 nan 0.000 0.462 190 Y N 3.033 123.299 120.300 -0.057 0.000 2.889 190 Y HA 0.173 4.723 4.550 -0.000 0.000 0.367 190 Y C 0.298 176.197 175.900 -0.002 0.000 1.197 190 Y CA -0.171 57.927 58.100 -0.003 0.000 1.993 190 Y CB -0.738 37.744 38.460 0.037 0.000 2.112 190 Y HN -0.121 nan 8.280 nan 0.000 0.413 191 K N -0.159 120.288 120.400 0.077 0.000 2.221 191 K HA 0.577 4.897 4.320 -0.000 0.000 0.258 191 K C 0.974 177.596 176.600 0.037 0.000 0.944 191 K CA -0.243 56.068 56.287 0.040 0.000 0.823 191 K CB 2.013 34.496 32.500 -0.028 0.000 1.113 191 K HN 0.321 nan 8.250 nan 0.000 0.431 192 A N 4.874 127.735 122.820 0.068 0.000 1.900 192 A HA -0.199 4.121 4.320 -0.000 0.000 0.225 192 A C -0.803 176.808 177.584 0.044 0.000 1.414 192 A CA 1.945 54.023 52.037 0.068 0.000 0.702 192 A CB -1.712 17.345 19.000 0.095 0.000 0.845 192 A HN 0.643 nan 8.150 nan 0.000 0.478 193 P HA -0.073 nan 4.420 nan 0.000 0.234 193 P C 0.550 177.866 177.300 0.027 0.000 1.162 193 P CA 1.113 64.248 63.100 0.058 0.000 0.759 193 P CB -0.082 31.679 31.700 0.102 0.000 0.813 194 R N -1.998 118.504 120.500 0.004 0.000 2.577 194 R HA 0.358 4.698 4.340 -0.000 0.000 0.344 194 R C 0.384 176.668 176.300 -0.027 0.000 1.037 194 R CA -0.030 56.062 56.100 -0.013 0.000 1.102 194 R CB 0.266 30.540 30.300 -0.043 0.000 1.313 194 R HN 0.218 nan 8.270 nan 0.000 0.561 195 M N 0.674 120.262 119.600 -0.020 0.000 2.465 195 M HA 0.446 4.926 4.480 -0.000 0.000 0.316 195 M C -0.989 175.298 176.300 -0.021 0.000 1.121 195 M CA -1.055 54.228 55.300 -0.027 0.000 0.934 195 M CB 2.959 35.535 32.600 -0.040 0.000 1.692 195 M HN -0.261 nan 8.290 nan 0.000 0.444 196 V N 3.465 123.384 119.914 0.009 0.000 2.482 196 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 196 V C -0.916 175.183 176.094 0.007 0.000 1.026 196 V CA -0.770 61.526 62.300 -0.007 0.000 0.856 196 V CB 1.971 33.793 31.823 -0.001 0.000 1.001 196 V HN 0.695 nan 8.190 nan 0.000 0.424 197 L N 5.706 126.870 121.223 -0.097 0.000 2.295 197 L HA 0.807 5.147 4.340 -0.000 0.000 0.288 197 L C 0.331 177.185 176.870 -0.027 0.000 1.079 197 L CA 0.317 55.095 54.840 -0.104 0.000 0.830 197 L CB 0.391 42.259 42.059 -0.317 0.000 1.200 197 L HN 0.755 nan 8.230 nan 0.000 0.438 198 A N 4.476 127.328 122.820 0.054 0.000 2.340 198 A HA 0.995 5.314 4.320 -0.000 0.000 0.331 198 A C -0.658 176.941 177.584 0.024 0.000 1.140 198 A CA -0.009 52.013 52.037 -0.025 0.000 0.801 198 A CB 1.370 20.242 19.000 -0.213 0.000 1.234 198 A HN 1.184 nan 8.150 nan 0.000 0.469 199 A N 0.039 122.853 122.820 -0.010 0.000 2.594 199 A HA 0.905 5.225 4.320 -0.000 0.000 0.295 199 A C -0.652 176.928 177.584 -0.006 0.000 1.071 199 A CA 0.053 52.099 52.037 0.016 0.000 0.685 199 A CB 1.389 20.409 19.000 0.032 0.000 1.285 199 A HN 2.547 nan 8.150 nan 0.000 0.405 200 A N 0.407 123.227 122.820 -0.001 0.000 2.437 200 A HA 0.962 5.282 4.320 -0.000 0.000 0.293 200 A C 0.110 177.695 177.584 0.002 0.000 1.038 200 A CA 0.406 52.437 52.037 -0.010 0.000 0.708 200 A CB 0.949 19.926 19.000 -0.038 0.000 1.251 200 A HN 2.825 nan 8.150 nan 0.000 0.409 201 G N 0.354 109.157 108.800 0.005 0.000 2.403 201 G HA2 0.485 4.445 3.960 -0.000 0.000 0.223 201 G HA3 0.485 4.445 3.960 -0.000 0.000 0.223 201 G C 0.326 175.234 174.900 0.013 0.000 1.287 201 G CA 0.138 45.243 45.100 0.009 0.000 0.982 201 G HN 1.706 nan 8.290 nan 0.000 0.471 202 G N 0.704 109.513 108.800 0.015 0.000 3.401 202 G HA2 0.573 4.533 3.960 -0.000 0.000 0.251 202 G HA3 0.573 4.533 3.960 -0.000 0.000 0.251 202 G C 0.129 175.041 174.900 0.020 0.000 0.960 202 G CA 0.703 45.813 45.100 0.016 0.000 1.900 202 G HN 0.763 nan 8.290 nan 0.000 0.645 203 L N -1.722 119.515 121.223 0.023 0.000 2.293 203 L HA 0.811 5.151 4.340 -0.000 0.000 0.264 203 L C -0.010 176.878 176.870 0.031 0.000 1.029 203 L CA -1.306 53.549 54.840 0.026 0.000 0.897 203 L CB 0.922 42.997 42.059 0.026 0.000 1.497 203 L HN -0.144 nan 8.230 nan 0.000 0.495 204 E N -1.360 118.860 120.200 0.034 0.000 2.314 204 E HA 0.173 4.523 4.350 -0.000 0.000 0.272 204 E C -0.224 176.414 176.600 0.064 0.000 0.884 204 E CA -0.516 55.915 56.400 0.051 0.000 0.753 204 E CB 1.934 31.659 29.700 0.041 0.000 1.213 204 E HN 0.698 nan 8.360 nan 0.000 0.432 205 H N 3.642 122.715 119.070 0.004 0.000 2.319 205 H HA -0.089 4.467 4.556 -0.000 0.000 0.297 205 H C 1.713 177.046 175.328 0.009 0.000 1.097 205 H CA 2.518 58.568 56.048 0.002 0.000 1.285 205 H CB 0.485 30.244 29.762 -0.005 0.000 1.368 205 H HN 0.362 nan 8.280 nan 0.000 0.495 206 R N -0.184 120.352 120.500 0.060 0.000 2.091 206 R HA -0.158 4.181 4.340 -0.000 0.000 0.238 206 R C 2.429 178.707 176.300 -0.036 0.000 1.136 206 R CA 1.633 57.738 56.100 0.010 0.000 0.959 206 R CB -0.069 30.257 30.300 0.043 0.000 0.856 206 R HN 0.562 nan 8.270 nan 0.000 0.437 207 Q N 0.610 120.398 119.800 -0.020 0.000 2.084 207 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 207 Q C 2.237 178.223 176.000 -0.024 0.000 0.978 207 Q CA 1.075 56.874 55.803 -0.008 0.000 0.844 207 Q CB -0.411 28.333 28.738 0.009 0.000 0.898 207 Q HN 0.385 nan 8.270 nan 0.000 0.426 208 L N 0.471 121.648 121.223 -0.076 0.000 2.093 208 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 208 L C 2.356 179.150 176.870 -0.127 0.000 1.085 208 L CA 0.798 55.582 54.840 -0.093 0.000 0.755 208 L CB -0.338 41.636 42.059 -0.141 0.000 0.904 208 L HN 0.249 nan 8.230 nan 0.000 0.435 209 L N -0.340 120.746 121.223 -0.228 0.000 2.027 209 L HA -0.281 4.059 4.340 -0.000 0.000 0.206 209 L C 1.984 178.826 176.870 -0.046 0.000 1.074 209 L CA 1.765 56.505 54.840 -0.166 0.000 0.745 209 L CB -0.181 41.777 42.059 -0.169 0.000 0.898 209 L HN 0.267 nan 8.230 nan 0.000 0.433 210 D N -0.240 120.143 120.400 -0.028 0.000 2.104 210 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 210 D C 2.279 178.596 176.300 0.028 0.000 0.994 210 D CA 1.381 55.382 54.000 0.001 0.000 0.830 210 D CB -0.108 40.694 40.800 0.003 0.000 0.959 210 D HN 0.260 nan 8.370 nan 0.000 0.452 211 L N 0.157 121.419 121.223 0.065 0.000 2.083 211 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 211 L C 2.421 179.435 176.870 0.241 0.000 1.083 211 L CA 1.029 55.970 54.840 0.167 0.000 0.752 211 L CB -0.408 41.768 42.059 0.194 0.000 0.899 211 L HN 0.034 nan 8.230 nan 0.000 0.433 212 A N -0.567 122.358 122.820 0.174 0.000 1.933 212 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 212 A C 2.248 179.959 177.584 0.213 0.000 1.175 212 A CA 1.831 53.999 52.037 0.219 0.000 0.628 212 A CB -0.457 18.553 19.000 0.018 0.000 0.814 212 A HN 0.459 nan 8.150 nan 0.000 0.444 213 Q N -0.531 119.329 119.800 0.100 0.000 2.137 213 Q HA -0.106 4.234 4.340 -0.000 0.000 0.198 213 Q C 2.096 178.111 176.000 0.025 0.000 0.960 213 Q CA 1.667 57.508 55.803 0.063 0.000 0.847 213 Q CB -0.085 28.667 28.738 0.024 0.000 0.915 213 Q HN 0.685 nan 8.270 nan 0.000 0.448 214 K N -0.904 119.478 120.400 -0.030 0.000 2.001 214 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 214 K C 1.208 177.637 176.600 -0.285 0.000 1.048 214 K CA 1.741 57.901 56.287 -0.212 0.000 0.932 214 K CB -0.016 32.261 32.500 -0.373 0.000 0.715 214 K HN 0.363 nan 8.250 nan 0.000 0.437 215 H N -2.119 116.971 119.070 0.033 0.000 2.575 215 H HA 0.136 4.692 4.556 -0.000 0.000 0.267 215 H C 0.619 175.802 175.328 -0.243 0.000 0.966 215 H CA 0.487 56.470 56.048 -0.107 0.000 1.165 215 H CB 0.441 30.101 29.762 -0.170 0.000 1.433 215 H HN 0.137 nan 8.280 nan 0.000 0.544 216 F N -0.400 119.604 119.950 0.090 0.000 2.727 216 F HA 0.222 4.749 4.527 -0.000 0.000 0.302 216 F C 0.885 176.710 175.800 0.042 0.000 1.107 216 F CA -0.158 57.883 58.000 0.068 0.000 1.277 216 F CB 0.652 39.692 39.000 0.066 0.000 1.079 216 F HN -0.232 nan 8.300 nan 0.000 0.594 217 S N 0.608 116.410 115.700 0.171 0.000 2.544 217 S HA 0.386 4.856 4.470 -0.000 0.000 0.290 217 S C 0.717 175.361 174.600 0.074 0.000 1.276 217 S CA 0.804 59.065 58.200 0.102 0.000 1.075 217 S CB -0.077 63.156 63.200 0.055 0.000 0.849 217 S HN 0.634 nan 8.310 nan 0.000 0.494 218 G N 2.794 111.640 108.800 0.076 0.000 2.953 218 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.203 218 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.203 218 G C -0.040 174.904 174.900 0.074 0.000 1.094 218 G CA -0.350 44.785 45.100 0.059 0.000 1.016 218 G HN 0.629 nan 8.290 nan 0.000 0.535 219 L N -0.618 120.661 121.223 0.093 0.000 2.688 219 L HA 0.380 4.719 4.340 -0.000 0.000 0.216 219 L C 1.789 178.715 176.870 0.094 0.000 1.036 219 L CA 0.841 55.742 54.840 0.102 0.000 0.906 219 L CB 0.683 42.828 42.059 0.142 0.000 1.501 219 L HN 0.408 nan 8.230 nan 0.000 0.489 220 S N 0.061 115.826 115.700 0.108 0.000 2.449 220 S HA 0.270 4.740 4.470 -0.000 0.000 0.237 220 S C 1.122 175.793 174.600 0.119 0.000 1.214 220 S CA 0.050 58.333 58.200 0.138 0.000 1.226 220 S CB 0.257 63.578 63.200 0.201 0.000 0.904 220 S HN 0.354 nan 8.310 nan 0.000 0.490 221 G N 0.387 109.237 108.800 0.083 0.000 2.920 221 G HA2 0.035 3.995 3.960 -0.000 0.000 0.208 221 G HA3 0.035 3.995 3.960 -0.000 0.000 0.208 221 G C 0.990 175.929 174.900 0.064 0.000 1.159 221 G CA 0.944 46.079 45.100 0.059 0.000 0.784 221 G HN 0.570 nan 8.290 nan 0.000 0.535 222 T N -1.719 112.889 114.554 0.090 0.000 3.507 222 T HA 0.348 4.697 4.350 -0.000 0.000 0.197 222 T C 0.021 174.839 174.700 0.196 0.000 0.847 222 T CA 0.578 62.736 62.100 0.098 0.000 1.531 222 T CB -0.123 68.782 68.868 0.062 0.000 1.834 222 T HN 0.692 nan 8.240 nan 0.000 0.433 223 Y N 1.056 121.359 120.300 0.005 0.000 2.601 223 Y HA -0.023 4.527 4.550 -0.000 0.000 0.022 223 Y C -1.189 174.710 175.900 -0.002 0.000 1.818 223 Y CA -0.329 57.773 58.100 0.003 0.000 1.355 223 Y CB -0.646 37.818 38.460 0.007 0.000 2.008 223 Y HN 0.603 nan 8.280 nan 0.000 0.266 224 D N 4.506 124.776 120.400 -0.216 0.000 2.304 224 D HA 0.287 4.926 4.640 -0.000 0.000 0.247 224 D C 0.366 176.658 176.300 -0.013 0.000 1.089 224 D CA 0.436 54.376 54.000 -0.099 0.000 0.910 224 D CB 0.748 41.464 40.800 -0.141 0.000 1.199 224 D HN 0.558 nan 8.370 nan 0.000 0.426 225 E N 0.904 121.118 120.200 0.022 0.000 4.471 225 E HA 0.080 4.430 4.350 -0.000 0.000 0.438 225 E C -0.471 176.131 176.600 0.004 0.000 1.497 225 E CA -0.644 55.779 56.400 0.038 0.000 2.657 225 E CB 0.083 29.802 29.700 0.030 0.000 1.488 225 E HN 0.150 nan 8.360 nan 0.000 0.743 226 D N 0.266 120.671 120.400 0.008 0.000 2.433 226 D HA 0.075 4.715 4.640 -0.000 0.000 0.274 226 D C 0.012 176.299 176.300 -0.021 0.000 1.344 226 D CA 0.575 54.574 54.000 -0.002 0.000 0.989 226 D CB 0.804 41.607 40.800 0.005 0.000 1.116 226 D HN 0.530 nan 8.370 nan 0.000 0.533 227 A N 2.316 125.112 122.820 -0.040 0.000 2.134 227 A HA 0.398 4.718 4.320 -0.000 0.000 0.223 227 A C 0.733 178.292 177.584 -0.042 0.000 1.738 227 A CA 0.906 52.907 52.037 -0.060 0.000 0.722 227 A CB 0.354 19.292 19.000 -0.104 0.000 1.346 227 A HN 1.083 nan 8.150 nan 0.000 0.557 228 V N -4.379 115.513 119.914 -0.037 0.000 7.099 228 V HA -0.017 4.103 4.120 -0.000 0.000 0.391 228 V C -2.504 173.599 176.094 0.014 0.000 0.617 228 V CA -0.108 62.188 62.300 -0.006 0.000 1.126 228 V CB -3.216 28.610 31.823 0.006 0.000 0.250 228 V HN 0.384 nan 8.190 nan 0.000 1.018 229 P HA 0.256 nan 4.420 nan 0.000 0.256 229 P C 0.675 178.056 177.300 0.136 0.000 1.335 229 P CA 0.674 63.814 63.100 0.066 0.000 0.808 229 P CB 0.010 31.713 31.700 0.006 0.000 1.305 230 T N 0.737 115.347 114.554 0.093 0.000 2.907 230 T HA 0.250 4.600 4.350 -0.000 0.000 0.298 230 T C 0.192 174.929 174.700 0.061 0.000 1.017 230 T CA -0.125 62.024 62.100 0.082 0.000 1.118 230 T CB 0.785 69.683 68.868 0.051 0.000 0.948 230 T HN -0.022 nan 8.240 nan 0.000 0.531 231 L N 3.319 124.557 121.223 0.025 0.000 2.264 231 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 231 L C 0.801 177.646 176.870 -0.041 0.000 1.044 231 L CA -0.645 54.154 54.840 -0.069 0.000 0.807 231 L CB 1.142 43.114 42.059 -0.145 0.000 1.192 231 L HN 0.784 nan 8.230 nan 0.000 0.425 232 S N 4.062 119.733 115.700 -0.048 0.000 2.584 232 S HA 0.543 5.013 4.470 -0.000 0.000 0.273 232 S C -2.341 172.241 174.600 -0.029 0.000 1.311 232 S CA -1.254 56.933 58.200 -0.021 0.000 1.034 232 S CB 0.895 64.088 63.200 -0.013 0.000 0.939 232 S HN 0.336 nan 8.310 nan 0.000 0.513 233 P HA 0.304 nan 4.420 nan 0.000 0.269 233 P C -1.020 176.291 177.300 0.019 0.000 1.215 233 P CA -0.607 62.505 63.100 0.019 0.000 0.780 233 P CB 0.247 31.977 31.700 0.049 0.000 0.898 234 C N 2.759 122.079 119.300 0.034 0.000 2.281 234 C HA 0.331 4.791 4.460 -0.000 0.000 0.323 234 C C 0.739 175.856 174.990 0.211 0.000 1.270 234 C CA -0.676 58.382 59.018 0.067 0.000 1.559 234 C CB -0.225 27.471 27.740 -0.073 0.000 2.239 234 C HN 0.536 nan 8.230 nan 0.000 0.488 235 R N 2.317 122.927 120.500 0.183 0.000 2.504 235 R HA 0.047 4.387 4.340 -0.000 0.000 0.291 235 R C -0.640 175.840 176.300 0.300 0.000 0.974 235 R CA 0.385 56.608 56.100 0.204 0.000 1.077 235 R CB 0.206 30.579 30.300 0.121 0.000 0.926 235 R HN 0.761 nan 8.270 nan 0.000 0.407 236 F N 3.058 123.086 119.950 0.129 0.000 2.408 236 F HA 0.250 4.777 4.527 -0.000 0.000 0.344 236 F C -0.488 175.277 175.800 -0.058 0.000 1.112 236 F CA -0.163 57.831 58.000 -0.010 0.000 1.096 236 F CB 1.440 40.426 39.000 -0.022 0.000 1.129 236 F HN 0.301 nan 8.300 nan 0.000 0.486 237 T N 4.731 118.969 114.554 -0.526 0.000 2.812 237 T HA 0.383 4.733 4.350 -0.000 0.000 0.282 237 T C 0.082 174.588 174.700 -0.323 0.000 0.990 237 T CA -0.517 61.428 62.100 -0.259 0.000 0.960 237 T CB 1.345 70.095 68.868 -0.196 0.000 0.948 237 T HN 0.899 nan 8.240 nan 0.000 0.438 238 G N 2.853 111.671 108.800 0.030 0.000 2.367 238 G HA2 0.457 4.417 3.960 -0.000 0.000 0.282 238 G HA3 0.457 4.417 3.960 -0.000 0.000 0.282 238 G C 0.087 174.903 174.900 -0.140 0.000 1.140 238 G CA -0.238 44.933 45.100 0.118 0.000 1.088 238 G HN 0.843 nan 8.290 nan 0.000 0.431 239 S N 1.310 116.908 115.700 -0.171 0.000 2.672 239 S HA 0.687 5.157 4.470 -0.000 0.000 0.271 239 S C -1.107 173.412 174.600 -0.134 0.000 1.171 239 S CA -1.000 57.019 58.200 -0.303 0.000 0.817 239 S CB 2.163 65.215 63.200 -0.245 0.000 1.150 239 S HN 0.679 nan 8.310 nan 0.000 0.478 240 Q N 0.103 119.820 119.800 -0.138 0.000 2.315 240 Q HA 0.713 5.053 4.340 -0.000 0.000 0.273 240 Q C -2.018 173.957 176.000 -0.041 0.000 1.053 240 Q CA -0.773 55.032 55.803 0.005 0.000 0.817 240 Q CB 2.062 30.858 28.738 0.097 0.000 1.326 240 Q HN 0.832 nan 8.270 nan 0.000 0.423 241 I N 3.093 123.652 120.570 -0.019 0.000 2.478 241 I HA 0.511 4.681 4.170 -0.000 0.000 0.287 241 I C -1.642 174.471 176.117 -0.007 0.000 1.042 241 I CA -0.607 60.647 61.300 -0.077 0.000 1.067 241 I CB 1.067 38.961 38.000 -0.176 0.000 1.233 241 I HN 0.724 nan 8.210 nan 0.000 0.431 242 C N 6.258 125.559 119.300 0.000 0.000 2.293 242 C HA 0.364 4.824 4.460 -0.000 0.000 0.323 242 C C -0.112 174.959 174.990 0.135 0.000 1.240 242 C CA -0.473 58.603 59.018 0.098 0.000 1.497 242 C CB -0.090 27.705 27.740 0.092 0.000 2.171 242 C HN 0.724 nan 8.230 nan 0.000 0.465 243 H N 2.763 121.923 119.070 0.150 0.000 2.724 243 H HA 0.430 4.986 4.556 -0.000 0.000 0.278 243 H C 0.390 175.918 175.328 0.333 0.000 1.159 243 H CA -0.598 55.580 56.048 0.218 0.000 1.254 243 H CB 0.147 30.082 29.762 0.288 0.000 1.412 243 H HN 0.626 nan 8.280 nan 0.000 0.488 244 R N 3.188 123.943 120.500 0.425 0.000 2.347 244 R HA 0.111 4.451 4.340 -0.000 0.000 0.304 244 R C -0.890 175.592 176.300 0.304 0.000 1.072 244 R CA -0.014 56.257 56.100 0.285 0.000 0.980 244 R CB 0.526 30.926 30.300 0.166 0.000 0.986 244 R HN 0.537 nan 8.270 nan 0.000 0.448 245 E N 3.690 123.988 120.200 0.164 0.000 2.649 245 E HA 0.119 4.469 4.350 -0.000 0.000 0.310 245 E C -1.025 175.564 176.600 -0.018 0.000 1.036 245 E CA -0.320 56.126 56.400 0.077 0.000 0.772 245 E CB 0.746 30.439 29.700 -0.011 0.000 1.513 245 E HN 0.645 nan 8.360 nan 0.000 0.384 246 D N 1.281 121.682 120.400 0.002 0.000 2.363 246 D HA 0.018 4.658 4.640 -0.000 0.000 0.226 246 D C 1.510 177.779 176.300 -0.053 0.000 1.020 246 D CA 0.732 54.712 54.000 -0.034 0.000 0.892 246 D CB 0.256 41.040 40.800 -0.028 0.000 0.900 246 D HN 0.561 nan 8.370 nan 0.000 0.531 247 G N -0.258 108.517 108.800 -0.042 0.000 2.813 247 G HA2 0.017 3.977 3.960 -0.000 0.000 0.209 247 G HA3 0.017 3.977 3.960 -0.000 0.000 0.209 247 G C 0.493 175.353 174.900 -0.068 0.000 1.150 247 G CA -0.048 45.026 45.100 -0.044 0.000 0.785 247 G HN 0.079 nan 8.290 nan 0.000 0.535 248 L N 0.767 121.926 121.223 -0.107 0.000 2.312 248 L HA 0.405 4.745 4.340 -0.000 0.000 0.281 248 L C -1.252 175.566 176.870 -0.087 0.000 1.070 248 L CA -2.465 52.294 54.840 -0.136 0.000 0.805 248 L CB 1.827 43.718 42.059 -0.280 0.000 1.174 248 L HN -0.134 nan 8.230 nan 0.000 0.434 249 P HA 0.051 nan 4.420 nan 0.000 0.222 249 P C -0.376 176.932 177.300 0.013 0.000 1.153 249 P CA 0.971 64.061 63.100 -0.017 0.000 0.798 249 P CB 0.422 32.120 31.700 -0.003 0.000 0.796 250 L N -1.741 119.493 121.223 0.018 0.000 2.371 250 L HA 0.691 5.031 4.340 -0.000 0.000 0.262 250 L C -0.265 176.640 176.870 0.058 0.000 1.006 250 L CA -1.587 53.284 54.840 0.052 0.000 0.818 250 L CB 1.924 44.019 42.059 0.061 0.000 1.354 250 L HN -0.317 nan 8.230 nan 0.000 0.415 251 A N -0.002 122.860 122.820 0.070 0.000 2.331 251 A HA 0.610 4.930 4.320 -0.000 0.000 0.283 251 A C -1.065 176.559 177.584 0.068 0.000 1.142 251 A CA -0.144 51.940 52.037 0.078 0.000 0.812 251 A CB 0.004 19.064 19.000 0.099 0.000 1.074 251 A HN 0.714 nan 8.150 nan 0.000 0.497 252 H N -0.013 119.056 119.070 -0.000 0.000 2.457 252 H HA 0.622 5.177 4.556 -0.000 0.000 0.335 252 H C -0.662 174.616 175.328 -0.083 0.000 1.115 252 H CA -0.150 55.901 56.048 0.005 0.000 1.219 252 H CB 1.689 31.565 29.762 0.191 0.000 1.471 252 H HN 0.369 nan 8.280 nan 0.000 0.491 253 V N 1.808 121.523 119.914 -0.332 0.000 2.760 253 V HA 0.726 4.846 4.120 -0.000 0.000 0.309 253 V C -0.760 175.077 176.094 -0.428 0.000 1.077 253 V CA -0.880 61.158 62.300 -0.438 0.000 0.910 253 V CB 1.909 33.225 31.823 -0.845 0.000 1.008 253 V HN 0.925 nan 8.190 nan 0.000 0.424 254 A N 5.557 128.297 122.820 -0.133 0.000 2.411 254 A HA 0.837 5.157 4.320 -0.000 0.000 0.285 254 A C -1.012 176.615 177.584 0.072 0.000 1.129 254 A CA -0.339 51.686 52.037 -0.019 0.000 0.736 254 A CB 0.838 19.724 19.000 -0.191 0.000 1.186 254 A HN 0.726 nan 8.150 nan 0.000 0.445 255 I N 1.886 122.554 120.570 0.163 0.000 2.460 255 I HA 0.723 4.893 4.170 -0.000 0.000 0.298 255 I C 0.264 176.539 176.117 0.263 0.000 0.989 255 I CA -0.232 61.207 61.300 0.232 0.000 1.173 255 I CB 1.971 40.174 38.000 0.338 0.000 1.338 255 I HN 0.826 nan 8.210 nan 0.000 0.456 256 A N 5.668 128.623 122.820 0.224 0.000 2.604 256 A HA 0.688 5.008 4.320 -0.000 0.000 0.295 256 A C -1.548 176.119 177.584 0.139 0.000 1.067 256 A CA -0.377 51.754 52.037 0.156 0.000 0.683 256 A CB 1.716 20.895 19.000 0.299 0.000 1.281 256 A HN 0.394 nan 8.150 nan 0.000 0.407 257 V N 0.402 120.247 119.914 -0.115 0.000 3.211 257 V HA 0.417 4.537 4.120 -0.000 0.000 0.319 257 V C 0.483 176.284 176.094 -0.487 0.000 1.096 257 V CA -0.575 61.546 62.300 -0.298 0.000 1.029 257 V CB 1.757 33.244 31.823 -0.559 0.000 1.137 257 V HN 0.971 nan 8.190 nan 0.000 0.453 258 E N 1.059 120.663 120.200 -0.994 0.000 2.257 258 E HA 0.379 4.729 4.350 -0.000 0.000 0.278 258 E C 0.143 176.532 176.600 -0.350 0.000 1.049 258 E CA -0.112 55.781 56.400 -0.845 0.000 0.876 258 E CB 0.826 29.869 29.700 -1.095 0.000 1.035 258 E HN 0.820 nan 8.360 nan 0.000 0.419 259 G N 4.276 112.949 108.800 -0.212 0.000 2.562 259 G HA2 0.166 4.125 3.960 -0.000 0.000 0.275 259 G HA3 0.166 4.125 3.960 -0.000 0.000 0.275 259 G C -1.628 173.160 174.900 -0.187 0.000 1.196 259 G CA -0.906 44.014 45.100 -0.301 0.000 0.908 259 G HN 0.519 nan 8.290 nan 0.000 0.524 260 P HA 0.180 nan 4.420 nan 0.000 0.220 260 P C 0.753 178.089 177.300 0.059 0.000 1.154 260 P CA 1.259 64.320 63.100 -0.066 0.000 0.830 260 P CB 0.625 32.178 31.700 -0.246 0.000 0.803 261 G N -0.917 107.879 108.800 -0.007 0.000 2.428 261 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.681 261 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.681 261 G C -0.217 174.751 174.900 0.115 0.000 1.340 261 G CA -0.458 44.675 45.100 0.055 0.000 0.915 261 G HN -0.039 nan 8.290 nan 0.000 0.645 262 W N 0.595 121.972 121.300 0.129 0.000 2.290 262 W HA -0.060 4.600 4.660 -0.000 0.000 0.311 262 W C 2.827 179.517 176.519 0.285 0.000 1.238 262 W CA 2.878 60.320 57.345 0.161 0.000 1.255 262 W CB -0.180 29.317 29.460 0.062 0.000 1.145 262 W HN 0.983 nan 8.180 nan 0.000 0.506 263 A N -1.709 121.399 122.820 0.480 0.000 1.970 263 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 263 A C 0.918 178.691 177.584 0.315 0.000 1.170 263 A CA 0.600 52.877 52.037 0.399 0.000 0.645 263 A CB -0.848 18.310 19.000 0.263 0.000 0.816 263 A HN 0.194 nan 8.150 nan 0.000 0.447 264 H N 0.564 119.758 119.070 0.207 0.000 3.004 264 H HA 0.100 4.656 4.556 -0.000 0.000 0.316 264 H C -1.714 173.703 175.328 0.147 0.000 1.014 264 H CA -1.334 54.804 56.048 0.150 0.000 1.454 264 H CB 1.104 30.932 29.762 0.110 0.000 1.472 264 H HN 0.078 nan 8.280 nan 0.000 0.571 265 P HA -0.100 nan 4.420 nan 0.000 0.222 265 P C 0.964 178.427 177.300 0.271 0.000 1.147 265 P CA 0.747 64.006 63.100 0.265 0.000 0.790 265 P CB 0.421 32.227 31.700 0.177 0.000 0.780 266 D N -0.923 119.699 120.400 0.370 0.000 2.271 266 D HA -0.152 4.488 4.640 -0.000 0.000 0.207 266 D C 1.600 177.908 176.300 0.013 0.000 0.983 266 D CA 0.741 54.822 54.000 0.135 0.000 0.878 266 D CB -0.672 40.100 40.800 -0.047 0.000 0.920 266 D HN 0.125 nan 8.370 nan 0.000 0.479 267 N N -0.048 118.670 118.700 0.030 0.000 2.289 267 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 267 N C 1.873 177.381 175.510 -0.004 0.000 1.016 267 N CA 0.368 53.400 53.050 -0.029 0.000 0.872 267 N CB -0.048 38.452 38.487 0.022 0.000 0.973 267 N HN 0.146 nan 8.380 nan 0.000 0.433 268 V N 1.263 121.214 119.914 0.062 0.000 2.307 268 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 268 V C 2.423 178.542 176.094 0.042 0.000 1.045 268 V CA 1.747 64.082 62.300 0.059 0.000 1.024 268 V CB -0.883 31.020 31.823 0.133 0.000 0.651 268 V HN 0.261 nan 8.190 nan 0.000 0.449 269 A N -0.406 122.447 122.820 0.054 0.000 1.930 269 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 269 A C 2.227 179.833 177.584 0.036 0.000 1.175 269 A CA 1.514 53.582 52.037 0.051 0.000 0.627 269 A CB -0.495 18.545 19.000 0.066 0.000 0.815 269 A HN 0.485 nan 8.150 nan 0.000 0.443 270 L N -0.734 120.491 121.223 0.003 0.000 2.046 270 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 270 L C 2.915 179.791 176.870 0.010 0.000 1.077 270 L CA 1.226 56.057 54.840 -0.015 0.000 0.747 270 L CB -0.438 41.537 42.059 -0.141 0.000 0.896 270 L HN 0.407 nan 8.230 nan 0.000 0.432 271 Q N -0.571 119.223 119.800 -0.009 0.000 2.124 271 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 271 Q C 2.410 178.428 176.000 0.030 0.000 0.977 271 Q CA 1.285 57.089 55.803 0.002 0.000 0.850 271 Q CB -0.417 28.299 28.738 -0.037 0.000 0.901 271 Q HN 0.378 nan 8.270 nan 0.000 0.429 272 V N 1.317 121.249 119.914 0.030 0.000 2.332 272 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 272 V C 2.394 178.518 176.094 0.051 0.000 1.055 272 V CA 1.870 64.193 62.300 0.039 0.000 1.038 272 V CB -0.997 30.850 31.823 0.039 0.000 0.651 272 V HN 0.345 nan 8.190 nan 0.000 0.450 273 A N -0.235 122.621 122.820 0.059 0.000 1.902 273 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 273 A C 2.067 179.705 177.584 0.091 0.000 1.181 273 A CA 2.200 54.279 52.037 0.069 0.000 0.623 273 A CB -0.820 18.232 19.000 0.088 0.000 0.818 273 A HN 0.684 nan 8.150 nan 0.000 0.443 274 N N -0.182 118.583 118.700 0.109 0.000 2.166 274 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 274 N C 1.990 177.590 175.510 0.149 0.000 1.019 274 N CA 0.853 53.990 53.050 0.143 0.000 0.856 274 N CB -0.197 38.368 38.487 0.131 0.000 0.993 274 N HN 0.507 nan 8.380 nan 0.000 0.426 275 A N 1.687 124.576 122.820 0.114 0.000 1.877 275 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 275 A C 2.097 179.741 177.584 0.101 0.000 1.186 275 A CA 0.968 53.075 52.037 0.117 0.000 0.620 275 A CB -0.688 18.358 19.000 0.077 0.000 0.822 275 A HN 0.190 nan 8.150 nan 0.000 0.443 276 I N 0.188 120.802 120.570 0.073 0.000 2.145 276 I HA -0.312 3.858 4.170 -0.000 0.000 0.244 276 I C 2.276 178.429 176.117 0.059 0.000 1.075 276 I CA 1.501 62.831 61.300 0.051 0.000 1.332 276 I CB -0.492 37.527 38.000 0.031 0.000 1.033 276 I HN 0.317 nan 8.210 nan 0.000 0.410 277 I N 0.264 120.883 120.570 0.082 0.000 2.315 277 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 277 I C 1.704 177.948 176.117 0.212 0.000 1.117 277 I CA 1.234 62.590 61.300 0.093 0.000 1.404 277 I CB -1.603 36.450 38.000 0.089 0.000 1.071 277 I HN 0.506 nan 8.210 nan 0.000 0.419 278 G N 1.597 110.533 108.800 0.227 0.000 2.539 278 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.256 278 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.256 278 G C -0.046 175.086 174.900 0.386 0.000 1.233 278 G CA 0.370 45.608 45.100 0.231 0.000 0.936 278 G HN 0.692 nan 8.290 nan 0.000 0.571 279 H N -1.832 117.286 119.070 0.079 0.000 2.943 279 H HA 0.781 5.337 4.556 -0.000 0.000 0.323 279 H C -1.112 173.860 175.328 -0.594 0.000 1.296 279 H CA -0.329 55.526 56.048 -0.322 0.000 1.155 279 H CB 1.675 31.399 29.762 -0.064 0.000 1.882 279 H HN 1.490 nan 8.280 nan 0.000 0.553 280 Y N 0.290 119.938 120.300 -1.085 0.000 2.604 280 Y HA 0.421 4.970 4.550 -0.000 0.000 0.331 280 Y C -2.107 173.228 175.900 -0.942 0.000 1.158 280 Y CA -0.629 56.843 58.100 -1.048 0.000 1.056 280 Y CB 2.466 40.422 38.460 -0.840 0.000 1.330 280 Y HN 0.943 nan 8.280 nan 0.000 0.457 281 D N 1.617 120.653 120.400 -2.273 0.000 2.837 281 D HA 0.275 4.915 4.640 -0.000 0.000 0.220 281 D C 0.186 175.569 176.300 -1.528 0.000 1.236 281 D CA -0.269 52.880 54.000 -1.418 0.000 0.838 281 D CB 1.432 41.689 40.800 -0.905 0.000 1.647 281 D HN 0.789 nan 8.370 nan 0.000 0.486 282 C N 1.185 120.031 119.300 -0.757 0.000 2.485 282 C HA 0.073 4.533 4.460 -0.000 0.000 0.283 282 C C 1.644 176.501 174.990 -0.222 0.000 1.478 282 C CA 0.849 59.631 59.018 -0.394 0.000 1.741 282 C CB -1.964 25.699 27.740 -0.128 0.000 1.675 282 C HN 0.633 nan 8.230 nan 0.000 0.573 283 T N -4.304 110.134 114.554 -0.194 0.000 3.206 283 T HA 0.245 4.595 4.350 -0.000 0.000 0.253 283 T C -0.140 174.646 174.700 0.145 0.000 1.042 283 T CA -0.159 61.938 62.100 -0.005 0.000 0.931 283 T CB -0.586 68.299 68.868 0.028 0.000 1.029 283 T HN 0.458 nan 8.240 nan 0.000 0.564 284 Y N 2.225 122.416 120.300 -0.181 0.000 2.319 284 Y HA 0.595 5.145 4.550 -0.000 0.000 0.328 284 Y C 1.313 177.203 175.900 -0.017 0.000 1.133 284 Y CA -1.573 56.467 58.100 -0.100 0.000 1.265 284 Y CB 0.388 38.780 38.460 -0.113 0.000 1.218 284 Y HN 0.306 nan 8.280 nan 0.000 0.508 285 G N 0.940 109.811 108.800 0.118 0.000 2.483 285 G HA2 0.425 4.385 3.960 -0.000 0.000 0.248 285 G HA3 0.425 4.385 3.960 -0.000 0.000 0.248 285 G C 0.234 175.203 174.900 0.114 0.000 1.248 285 G CA 0.056 45.207 45.100 0.085 0.000 0.838 285 G HN 1.081 nan 8.290 nan 0.000 0.566 286 G N -0.338 108.522 108.800 0.101 0.000 3.265 286 G HA2 0.254 4.214 3.960 -0.000 0.000 0.488 286 G HA3 0.254 4.214 3.960 -0.000 0.000 0.488 286 G C 0.841 175.812 174.900 0.119 0.000 0.742 286 G CA 0.206 45.366 45.100 0.100 0.000 0.841 286 G HN 1.576 nan 8.290 nan 0.000 0.457 287 G N 1.599 110.427 108.800 0.047 0.000 2.894 287 G HA2 0.538 4.498 3.960 -0.000 0.000 0.202 287 G HA3 0.538 4.498 3.960 -0.000 0.000 0.202 287 G C 1.932 176.788 174.900 -0.074 0.000 1.130 287 G CA 1.519 46.653 45.100 0.056 0.000 0.820 287 G HN 1.839 nan 8.290 nan 0.000 0.647 288 A N 0.813 123.516 122.820 -0.194 0.000 1.986 288 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 288 A C 1.890 179.356 177.584 -0.197 0.000 1.171 288 A CA 1.891 53.775 52.037 -0.254 0.000 0.640 288 A CB -0.815 17.965 19.000 -0.367 0.000 0.811 288 A HN 0.599 nan 8.150 nan 0.000 0.451 289 H N -1.289 117.787 119.070 0.009 0.000 2.539 289 H HA 0.364 4.920 4.556 -0.000 0.000 0.267 289 H C -0.010 175.324 175.328 0.011 0.000 0.982 289 H CA -0.590 55.462 56.048 0.007 0.000 1.146 289 H CB -0.070 29.698 29.762 0.010 0.000 1.382 289 H HN 0.322 nan 8.280 nan 0.000 0.577 290 L N 0.749 122.028 121.223 0.094 0.000 2.485 290 L HA -0.062 4.278 4.340 -0.000 0.000 0.275 290 L C 1.304 178.204 176.870 0.051 0.000 1.207 290 L CA -0.165 54.722 54.840 0.078 0.000 0.855 290 L CB 0.987 43.098 42.059 0.086 0.000 1.114 290 L HN 0.271 nan 8.230 nan 0.000 0.485 291 S N 1.153 116.879 115.700 0.042 0.000 2.365 291 S HA -0.184 4.286 4.470 -0.000 0.000 0.221 291 S C 1.016 175.626 174.600 0.017 0.000 1.037 291 S CA 1.234 59.449 58.200 0.026 0.000 1.060 291 S CB -0.142 63.070 63.200 0.020 0.000 0.974 291 S HN 0.770 nan 8.310 nan 0.000 0.427 292 S N 2.625 118.340 115.700 0.025 0.000 2.737 292 S HA 0.027 4.497 4.470 -0.000 0.000 0.315 292 S C -1.727 172.867 174.600 -0.010 0.000 1.236 292 S CA -1.197 57.016 58.200 0.021 0.000 1.093 292 S CB 0.566 63.810 63.200 0.075 0.000 0.832 292 S HN 0.020 nan 8.310 nan 0.000 0.507 293 P HA -0.107 nan 4.420 nan 0.000 0.216 293 P C 1.572 178.802 177.300 -0.117 0.000 1.150 293 P CA 0.427 63.484 63.100 -0.072 0.000 0.837 293 P CB 0.052 31.703 31.700 -0.081 0.000 0.786 294 L N 0.062 121.196 121.223 -0.149 0.000 1.994 294 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 294 L C 2.270 179.051 176.870 -0.149 0.000 1.071 294 L CA 2.279 56.968 54.840 -0.252 0.000 0.745 294 L CB -1.675 40.127 42.059 -0.428 0.000 0.892 294 L HN -0.099 nan 8.230 nan 0.000 0.431 295 A N -1.181 121.661 122.820 0.036 0.000 1.908 295 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 295 A C 2.545 179.991 177.584 -0.231 0.000 1.181 295 A CA 2.342 54.392 52.037 0.022 0.000 0.627 295 A CB -1.150 17.922 19.000 0.121 0.000 0.818 295 A HN 0.666 nan 8.150 nan 0.000 0.445 296 S N -0.414 115.206 115.700 -0.134 0.000 2.377 296 S HA -0.035 4.435 4.470 -0.000 0.000 0.223 296 S C 1.933 176.429 174.600 -0.174 0.000 1.030 296 S CA 1.121 59.236 58.200 -0.141 0.000 0.970 296 S CB -0.584 62.575 63.200 -0.068 0.000 0.830 296 S HN 0.456 nan 8.310 nan 0.000 0.473 297 I N 2.096 122.570 120.570 -0.160 0.000 2.286 297 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 297 I C 3.033 179.033 176.117 -0.195 0.000 1.115 297 I CA 1.096 62.304 61.300 -0.153 0.000 1.392 297 I CB -0.576 37.342 38.000 -0.137 0.000 1.065 297 I HN 0.465 nan 8.210 nan 0.000 0.418 298 A N 0.695 123.359 122.820 -0.261 0.000 1.930 298 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 298 A C 2.524 179.910 177.584 -0.331 0.000 1.175 298 A CA 1.706 53.569 52.037 -0.291 0.000 0.627 298 A CB -0.671 18.158 19.000 -0.285 0.000 0.815 298 A HN 0.421 nan 8.150 nan 0.000 0.443 299 A N -0.290 122.246 122.820 -0.473 0.000 1.929 299 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 299 A C 2.388 179.891 177.584 -0.136 0.000 1.176 299 A CA 2.290 54.141 52.037 -0.310 0.000 0.628 299 A CB -1.161 17.668 19.000 -0.285 0.000 0.816 299 A HN 0.662 nan 8.150 nan 0.000 0.444 300 T N -2.128 112.340 114.554 -0.143 0.000 2.896 300 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 300 T C 1.247 175.898 174.700 -0.083 0.000 1.050 300 T CA 1.449 63.489 62.100 -0.100 0.000 1.140 300 T CB -0.493 68.316 68.868 -0.099 0.000 0.877 300 T HN 0.546 nan 8.240 nan 0.000 0.457 301 N N 0.929 119.571 118.700 -0.097 0.000 2.270 301 N HA 0.240 4.980 4.740 -0.000 0.000 0.198 301 N C -0.570 174.895 175.510 -0.077 0.000 1.117 301 N CA -0.352 52.648 53.050 -0.084 0.000 0.845 301 N CB -0.032 38.399 38.487 -0.092 0.000 0.980 301 N HN 0.333 nan 8.380 nan 0.000 0.486 302 K N 0.517 120.877 120.400 -0.067 0.000 3.148 302 K HA -0.190 4.129 4.320 -0.000 0.000 0.267 302 K C 0.037 176.607 176.600 -0.051 0.000 0.996 302 K CA 0.176 56.441 56.287 -0.037 0.000 0.737 302 K CB -1.633 30.853 32.500 -0.022 0.000 1.308 302 K HN 0.367 nan 8.250 nan 0.000 0.470 303 L N -1.195 119.978 121.223 -0.084 0.000 2.591 303 L HA 0.083 4.423 4.340 -0.000 0.000 0.228 303 L C 1.012 177.827 176.870 -0.092 0.000 1.133 303 L CA -0.030 54.741 54.840 -0.114 0.000 0.880 303 L CB 0.619 42.570 42.059 -0.180 0.000 1.033 303 L HN 0.486 nan 8.230 nan 0.000 0.450 304 C N -1.792 117.501 119.300 -0.012 0.000 3.288 304 C HA 0.341 4.801 4.460 -0.000 0.000 0.318 304 C C 0.736 175.803 174.990 0.128 0.000 1.356 304 C CA -0.357 58.702 59.018 0.068 0.000 1.359 304 C CB 2.162 29.987 27.740 0.143 0.000 1.688 304 C HN 0.347 nan 8.230 nan 0.000 0.467 305 Q N 1.095 120.968 119.800 0.121 0.000 2.342 305 Q HA 0.408 4.748 4.340 -0.000 0.000 0.261 305 Q C 0.134 176.141 176.000 0.011 0.000 0.841 305 Q CA 0.919 56.760 55.803 0.063 0.000 0.969 305 Q CB 0.729 29.485 28.738 0.030 0.000 1.136 305 Q HN 1.013 nan 8.270 nan 0.000 0.528 306 S N -1.170 114.576 115.700 0.077 0.000 2.595 306 S HA 0.673 5.143 4.470 -0.000 0.000 0.270 306 S C -1.305 173.421 174.600 0.211 0.000 1.145 306 S CA -0.632 57.576 58.200 0.013 0.000 0.825 306 S CB 0.612 63.798 63.200 -0.025 0.000 1.107 306 S HN 0.450 nan 8.310 nan 0.000 0.461 307 F N -0.400 119.642 119.950 0.154 0.000 2.719 307 F HA 0.810 5.337 4.527 -0.000 0.000 0.309 307 F C -1.680 174.285 175.800 0.276 0.000 1.138 307 F CA -0.751 57.375 58.000 0.210 0.000 0.943 307 F CB 1.339 40.450 39.000 0.186 0.000 1.304 307 F HN 0.949 nan 8.300 nan 0.000 0.445 308 Q N 1.644 121.818 119.800 0.623 0.000 2.391 308 Q HA 0.506 4.846 4.340 -0.000 0.000 0.279 308 Q C -1.721 174.620 176.000 0.569 0.000 1.028 308 Q CA -0.606 55.504 55.803 0.511 0.000 0.836 308 Q CB 2.412 31.366 28.738 0.358 0.000 1.414 308 Q HN 0.985 nan 8.270 nan 0.000 0.397 309 T N -0.397 114.430 114.554 0.456 0.000 2.881 309 T HA 0.826 5.176 4.350 -0.000 0.000 0.278 309 T C -0.048 174.848 174.700 0.326 0.000 0.982 309 T CA -0.368 61.911 62.100 0.298 0.000 0.989 309 T CB 0.585 69.620 68.868 0.277 0.000 1.058 309 T HN 0.627 nan 8.240 nan 0.000 0.529 310 F N -1.585 118.519 119.950 0.257 0.000 2.719 310 F HA 0.648 5.175 4.527 -0.000 0.000 0.309 310 F C -1.297 174.556 175.800 0.087 0.000 1.138 310 F CA -1.627 56.470 58.000 0.163 0.000 0.943 310 F CB 1.367 40.500 39.000 0.222 0.000 1.304 310 F HN 0.775 nan 8.300 nan 0.000 0.445 311 N N 2.702 121.597 118.700 0.325 0.000 2.648 311 N HA 0.437 5.177 4.740 -0.000 0.000 0.261 311 N C -1.618 173.876 175.510 -0.027 0.000 1.138 311 N CA -0.542 52.578 53.050 0.117 0.000 0.804 311 N CB 0.771 39.232 38.487 -0.044 0.000 1.237 311 N HN 0.635 nan 8.380 nan 0.000 0.532 312 I N 2.052 122.620 120.570 -0.004 0.000 2.474 312 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 312 I C 0.170 176.000 176.117 -0.478 0.000 1.048 312 I CA -0.507 60.628 61.300 -0.276 0.000 1.383 312 I CB 0.540 38.417 38.000 -0.206 0.000 1.412 312 I HN 0.474 nan 8.210 nan 0.000 0.531 313 C N 6.212 125.000 119.300 -0.853 0.000 2.455 313 C HA 0.684 5.143 4.460 -0.000 0.000 0.320 313 C C -0.074 174.222 174.990 -1.157 0.000 1.226 313 C CA -0.592 57.798 59.018 -1.047 0.000 1.569 313 C CB 0.853 27.600 27.740 -1.655 0.000 2.200 313 C HN 0.685 nan 8.230 nan 0.000 0.491 314 Y N 0.161 120.275 120.300 -0.311 0.000 2.790 314 Y HA 0.635 5.185 4.550 -0.000 0.000 0.323 314 Y C 0.549 176.563 175.900 0.189 0.000 1.230 314 Y CA -1.170 56.950 58.100 0.033 0.000 1.121 314 Y CB 0.874 39.316 38.460 -0.030 0.000 1.328 314 Y HN 0.708 nan 8.280 nan 0.000 0.514 315 A N 0.953 124.043 122.820 0.450 0.000 2.444 315 A HA 0.205 4.525 4.320 -0.000 0.000 0.273 315 A C 0.120 177.827 177.584 0.204 0.000 1.136 315 A CA 0.316 52.547 52.037 0.323 0.000 0.799 315 A CB -0.729 18.391 19.000 0.200 0.000 1.081 315 A HN 0.915 nan 8.150 nan 0.000 0.509 316 D N -0.066 120.456 120.400 0.204 0.000 3.059 316 D HA -0.152 4.488 4.640 -0.000 0.000 0.213 316 D C 0.311 176.706 176.300 0.158 0.000 1.144 316 D CA 2.096 56.196 54.000 0.167 0.000 0.975 316 D CB -1.228 39.652 40.800 0.134 0.000 1.125 316 D HN 0.790 nan 8.370 nan 0.000 0.412 317 T N -1.942 112.710 114.554 0.164 0.000 2.739 317 T HA 0.635 4.985 4.350 -0.000 0.000 0.303 317 T C -0.938 173.881 174.700 0.197 0.000 1.389 317 T CA 0.229 62.450 62.100 0.201 0.000 1.001 317 T CB 2.119 71.146 68.868 0.265 0.000 1.436 317 T HN 0.390 nan 8.240 nan 0.000 0.500 318 G N 0.521 109.487 108.800 0.276 0.000 2.356 318 G HA2 0.525 4.485 3.960 -0.000 0.000 0.294 318 G HA3 0.525 4.485 3.960 -0.000 0.000 0.294 318 G C -2.353 172.705 174.900 0.264 0.000 1.423 318 G CA -0.761 44.459 45.100 0.201 0.000 0.806 318 G HN 0.795 nan 8.290 nan 0.000 0.527 319 L N 1.061 122.403 121.223 0.198 0.000 2.325 319 L HA 0.616 4.955 4.340 -0.000 0.000 0.281 319 L C -0.764 176.269 176.870 0.271 0.000 1.004 319 L CA -0.929 54.069 54.840 0.263 0.000 0.823 319 L CB 1.811 44.041 42.059 0.285 0.000 1.236 319 L HN 0.368 nan 8.230 nan 0.000 0.415 320 L N 3.705 124.983 121.223 0.091 0.000 2.372 320 L HA 0.867 5.207 4.340 -0.000 0.000 0.274 320 L C -0.184 176.544 176.870 -0.236 0.000 0.988 320 L CA 0.329 55.111 54.840 -0.095 0.000 0.833 320 L CB 0.880 42.713 42.059 -0.377 0.000 1.236 320 L HN 0.783 nan 8.230 nan 0.000 0.410 321 G N 3.611 112.130 108.800 -0.468 0.000 2.637 321 G HA2 0.679 4.639 3.960 -0.000 0.000 0.112 321 G HA3 0.679 4.639 3.960 -0.000 0.000 0.112 321 G C -1.789 172.726 174.900 -0.642 0.000 1.181 321 G CA 0.296 45.169 45.100 -0.378 0.000 1.150 321 G HN 0.999 nan 8.290 nan 0.000 0.561 322 A N -0.866 121.682 122.820 -0.452 0.000 2.604 322 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 322 A C -1.354 176.377 177.584 0.245 0.000 1.067 322 A CA 0.057 52.040 52.037 -0.091 0.000 0.683 322 A CB 1.441 20.541 19.000 0.168 0.000 1.281 322 A HN 1.942 nan 8.150 nan 0.000 0.407 323 H N 0.259 119.576 119.070 0.412 0.000 2.572 323 H HA 0.834 5.390 4.556 -0.000 0.000 0.359 323 H C -1.087 174.426 175.328 0.310 0.000 1.134 323 H CA -0.831 55.394 56.048 0.294 0.000 1.187 323 H CB 1.283 31.313 29.762 0.447 0.000 1.597 323 H HN 1.100 nan 8.280 nan 0.000 0.524 324 F N 1.757 121.396 119.950 -0.518 0.000 2.643 324 F HA 0.700 5.226 4.527 -0.000 0.000 0.314 324 F C -2.150 173.320 175.800 -0.550 0.000 1.096 324 F CA -1.268 56.503 58.000 -0.382 0.000 0.953 324 F CB 0.732 39.692 39.000 -0.067 0.000 1.345 324 F HN 0.356 nan 8.300 nan 0.000 0.468 325 V N 1.881 121.766 119.914 -0.048 0.000 2.531 325 V HA 0.722 4.842 4.120 -0.000 0.000 0.301 325 V C -0.313 175.820 176.094 0.066 0.000 1.034 325 V CA -0.467 61.712 62.300 -0.201 0.000 0.865 325 V CB 1.082 32.729 31.823 -0.294 0.000 0.995 325 V HN 1.360 nan 8.190 nan 0.000 0.424 326 C N 1.387 120.737 119.300 0.084 0.000 3.295 326 C HA 0.709 5.169 4.460 -0.000 0.000 0.341 326 C C -0.560 174.479 174.990 0.081 0.000 1.418 326 C CA -0.988 58.087 59.018 0.094 0.000 1.240 326 C CB 1.111 28.917 27.740 0.111 0.000 1.562 326 C HN 0.862 nan 8.230 nan 0.000 0.457 327 D N -0.592 119.843 120.400 0.059 0.000 2.382 327 D HA 0.269 4.909 4.640 -0.000 0.000 0.240 327 D C 1.471 177.814 176.300 0.072 0.000 1.146 327 D CA 0.704 54.747 54.000 0.072 0.000 0.897 327 D CB 0.704 41.520 40.800 0.026 0.000 1.197 327 D HN 0.858 nan 8.370 nan 0.000 0.432 328 H N 1.650 120.733 119.070 0.021 0.000 2.426 328 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 328 H C 0.904 176.243 175.328 0.018 0.000 1.107 328 H CA 1.336 57.398 56.048 0.023 0.000 1.298 328 H CB -0.038 29.734 29.762 0.016 0.000 1.377 328 H HN 0.293 nan 8.280 nan 0.000 0.519 329 M N 0.727 120.036 119.600 -0.486 0.000 2.571 329 M HA 0.216 4.696 4.480 -0.000 0.000 0.235 329 M C 0.369 176.566 176.300 -0.171 0.000 1.216 329 M CA 0.224 55.320 55.300 -0.340 0.000 0.979 329 M CB 0.174 32.524 32.600 -0.418 0.000 1.616 329 M HN 0.295 nan 8.290 nan 0.000 0.469 330 S N -0.518 115.117 115.700 -0.108 0.000 2.780 330 S HA 0.338 4.807 4.470 -0.000 0.000 0.248 330 S C 1.557 176.107 174.600 -0.083 0.000 1.036 330 S CA -0.335 57.806 58.200 -0.098 0.000 1.061 330 S CB 0.572 63.714 63.200 -0.096 0.000 1.037 330 S HN 0.383 nan 8.310 nan 0.000 0.584 331 I N 1.458 122.021 120.570 -0.011 0.000 2.353 331 I HA -0.120 4.050 4.170 -0.000 0.000 0.248 331 I C 2.322 178.439 176.117 0.001 0.000 1.119 331 I CA 1.281 62.619 61.300 0.064 0.000 1.417 331 I CB -0.297 37.794 38.000 0.152 0.000 1.078 331 I HN 0.213 nan 8.210 nan 0.000 0.421 332 D N 1.383 121.772 120.400 -0.018 0.000 2.097 332 D HA -0.208 4.432 4.640 -0.000 0.000 0.197 332 D C 1.797 178.065 176.300 -0.052 0.000 0.984 332 D CA 1.426 55.411 54.000 -0.025 0.000 0.826 332 D CB 0.043 40.822 40.800 -0.036 0.000 0.973 332 D HN 0.164 nan 8.370 nan 0.000 0.460 333 D N -0.478 119.866 120.400 -0.093 0.000 2.117 333 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 333 D C 2.045 178.252 176.300 -0.155 0.000 0.987 333 D CA 0.585 54.529 54.000 -0.093 0.000 0.829 333 D CB -0.157 40.571 40.800 -0.120 0.000 0.961 333 D HN 0.251 nan 8.370 nan 0.000 0.460 334 M N 0.055 119.469 119.600 -0.309 0.000 2.117 334 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 334 M C 2.239 178.206 176.300 -0.555 0.000 1.065 334 M CA 1.008 55.949 55.300 -0.598 0.000 1.114 334 M CB -0.732 31.198 32.600 -1.117 0.000 1.361 334 M HN 0.041 nan 8.290 nan 0.000 0.408 335 M N -0.720 118.685 119.600 -0.325 0.000 2.086 335 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 335 M C 1.951 178.130 176.300 -0.202 0.000 1.067 335 M CA 1.605 56.791 55.300 -0.190 0.000 1.116 335 M CB -0.640 31.948 32.600 -0.019 0.000 1.348 335 M HN 0.174 nan 8.290 nan 0.000 0.407 336 F N -0.112 119.701 119.950 -0.229 0.000 2.065 336 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 336 F C 1.861 177.516 175.800 -0.241 0.000 1.112 336 F CA 2.234 60.118 58.000 -0.194 0.000 1.212 336 F CB -0.798 38.110 39.000 -0.154 0.000 0.975 336 F HN 0.005 nan 8.300 nan 0.000 0.476 337 V N 0.535 120.257 119.914 -0.319 0.000 2.358 337 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 337 V C 2.340 178.083 176.094 -0.585 0.000 1.047 337 V CA 1.613 63.645 62.300 -0.447 0.000 1.035 337 V CB -1.076 30.558 31.823 -0.315 0.000 0.658 337 V HN 0.501 nan 8.190 nan 0.000 0.452 338 L N 0.427 121.258 121.223 -0.655 0.000 1.989 338 L HA -0.241 4.098 4.340 -0.000 0.000 0.211 338 L C 2.445 178.669 176.870 -1.076 0.000 1.071 338 L CA 2.071 56.387 54.840 -0.873 0.000 0.749 338 L CB -0.869 40.689 42.059 -0.835 0.000 0.890 338 L HN 0.318 nan 8.230 nan 0.000 0.431 339 Q N -0.590 118.699 119.800 -0.852 0.000 2.170 339 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 339 Q C 2.073 177.736 176.000 -0.561 0.000 0.976 339 Q CA 1.159 56.565 55.803 -0.663 0.000 0.858 339 Q CB -0.474 28.035 28.738 -0.382 0.000 0.907 339 Q HN 0.758 nan 8.270 nan 0.000 0.433 340 G N 0.513 108.961 108.800 -0.588 0.000 2.422 340 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 340 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 340 G C 1.388 176.045 174.900 -0.405 0.000 1.146 340 G CA 0.363 45.209 45.100 -0.424 0.000 0.769 340 G HN 0.181 nan 8.290 nan 0.000 0.547 341 Q N -0.342 119.174 119.800 -0.474 0.000 2.119 341 Q HA -0.065 4.274 4.340 -0.000 0.000 0.201 341 Q C 2.434 178.216 176.000 -0.364 0.000 0.972 341 Q CA 0.812 56.379 55.803 -0.394 0.000 0.847 341 Q CB -0.314 28.175 28.738 -0.416 0.000 0.903 341 Q HN 0.661 nan 8.270 nan 0.000 0.433 342 W N 0.526 121.495 121.300 -0.551 0.000 2.355 342 W HA -0.083 4.577 4.660 -0.000 0.000 0.309 342 W C 2.091 178.222 176.519 -0.647 0.000 1.206 342 W CA 0.610 57.512 57.345 -0.739 0.000 1.284 342 W CB -0.820 28.048 29.460 -0.986 0.000 1.145 342 W HN 0.175 nan 8.180 nan 0.000 0.502 343 M N -0.112 119.180 119.600 -0.514 0.000 2.082 343 M HA -0.204 4.276 4.480 -0.000 0.000 0.258 343 M C 2.103 177.869 176.300 -0.890 0.000 1.069 343 M CA 1.502 56.253 55.300 -0.916 0.000 1.102 343 M CB -1.741 29.706 32.600 -1.922 0.000 1.336 343 M HN 0.045 nan 8.290 nan 0.000 0.404 344 R N 0.276 120.345 120.500 -0.718 0.000 2.091 344 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 344 R C 2.210 178.387 176.300 -0.206 0.000 1.136 344 R CA 1.342 57.262 56.100 -0.300 0.000 0.959 344 R CB -0.274 29.967 30.300 -0.099 0.000 0.856 344 R HN 0.364 nan 8.270 nan 0.000 0.437 345 L N -0.520 120.575 121.223 -0.213 0.000 2.109 345 L HA -0.202 4.137 4.340 -0.000 0.000 0.207 345 L C 2.729 179.508 176.870 -0.151 0.000 1.086 345 L CA 0.797 55.554 54.840 -0.138 0.000 0.760 345 L CB -0.352 41.646 42.059 -0.103 0.000 0.910 345 L HN 0.332 nan 8.230 nan 0.000 0.437 346 C N -0.271 118.902 119.300 -0.211 0.000 2.398 346 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 346 C C 2.896 177.682 174.990 -0.339 0.000 1.222 346 C CA 1.864 60.750 59.018 -0.221 0.000 1.746 346 C CB -0.855 26.766 27.740 -0.199 0.000 2.039 346 C HN 0.693 nan 8.230 nan 0.000 0.470 347 T N -4.707 109.588 114.554 -0.431 0.000 2.990 347 T HA 0.098 4.448 4.350 -0.000 0.000 0.250 347 T C 1.342 175.941 174.700 -0.169 0.000 1.041 347 T CA 1.058 62.847 62.100 -0.517 0.000 1.010 347 T CB 0.094 68.486 68.868 -0.794 0.000 1.003 347 T HN 0.295 nan 8.240 nan 0.000 0.499 348 S N 0.124 115.768 115.700 -0.094 0.000 2.787 348 S HA 0.649 5.119 4.470 -0.000 0.000 0.255 348 S C 0.799 175.398 174.600 -0.003 0.000 1.051 348 S CA -0.088 58.112 58.200 0.001 0.000 1.124 348 S CB -0.086 63.160 63.200 0.078 0.000 1.104 348 S HN 0.797 nan 8.310 nan 0.000 0.623 349 A N 2.456 125.259 122.820 -0.028 0.000 2.587 349 A HA 0.395 4.715 4.320 -0.000 0.000 0.235 349 A C 0.820 178.404 177.584 0.001 0.000 1.044 349 A CA 0.813 52.840 52.037 -0.015 0.000 0.754 349 A CB -0.252 18.737 19.000 -0.018 0.000 0.968 349 A HN 0.550 nan 8.150 nan 0.000 0.509 350 T N -0.292 114.265 114.554 0.004 0.000 2.923 350 T HA 0.487 4.837 4.350 -0.000 0.000 0.281 350 T C 0.780 175.486 174.700 0.009 0.000 0.995 350 T CA 0.064 62.169 62.100 0.009 0.000 0.985 350 T CB 1.239 70.112 68.868 0.009 0.000 1.114 350 T HN 0.548 nan 8.240 nan 0.000 0.548 351 E N 0.266 120.472 120.200 0.011 0.000 2.072 351 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 351 E C 2.384 178.990 176.600 0.010 0.000 0.982 351 E CA 1.639 58.046 56.400 0.011 0.000 0.803 351 E CB -0.335 29.372 29.700 0.012 0.000 0.755 351 E HN 0.771 nan 8.360 nan 0.000 0.453 352 S N 0.640 116.344 115.700 0.007 0.000 2.428 352 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 352 S C 1.817 176.420 174.600 0.005 0.000 1.014 352 S CA 1.092 59.295 58.200 0.005 0.000 0.957 352 S CB -0.517 62.685 63.200 0.003 0.000 0.784 352 S HN 0.495 nan 8.310 nan 0.000 0.499 353 E N 1.444 121.647 120.200 0.006 0.000 2.150 353 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 353 E C 1.768 178.374 176.600 0.010 0.000 0.985 353 E CA 1.102 57.506 56.400 0.007 0.000 0.814 353 E CB -0.569 29.133 29.700 0.004 0.000 0.752 353 E HN 0.406 nan 8.360 nan 0.000 0.466 354 V N 1.876 121.797 119.914 0.012 0.000 2.427 354 V HA -0.207 3.912 4.120 -0.000 0.000 0.248 354 V C 2.408 178.512 176.094 0.016 0.000 1.051 354 V CA 1.272 63.582 62.300 0.017 0.000 1.048 354 V CB -0.451 31.383 31.823 0.019 0.000 0.666 354 V HN 0.352 nan 8.190 nan 0.000 0.456 355 L N 0.290 121.519 121.223 0.011 0.000 2.017 355 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 355 L C 2.784 179.655 176.870 0.002 0.000 1.073 355 L CA 2.203 57.047 54.840 0.006 0.000 0.745 355 L CB -0.375 41.685 42.059 0.002 0.000 0.894 355 L HN 0.333 nan 8.230 nan 0.000 0.432 356 R N -0.298 120.204 120.500 0.003 0.000 2.073 356 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 356 R C 2.142 178.448 176.300 0.010 0.000 1.134 356 R CA 1.619 57.721 56.100 0.002 0.000 0.952 356 R CB -0.657 29.645 30.300 0.004 0.000 0.850 356 R HN 0.422 nan 8.270 nan 0.000 0.433 357 G N 1.231 110.042 108.800 0.018 0.000 2.440 357 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 357 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 357 G C 1.193 176.107 174.900 0.023 0.000 1.154 357 G CA 0.918 46.034 45.100 0.027 0.000 0.767 357 G HN 0.346 nan 8.290 nan 0.000 0.552 358 K N 0.466 120.877 120.400 0.019 0.000 2.026 358 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 358 K C 2.286 178.889 176.600 0.005 0.000 1.048 358 K CA 1.407 57.706 56.287 0.019 0.000 0.929 358 K CB -0.404 32.110 32.500 0.022 0.000 0.713 358 K HN 0.349 nan 8.250 nan 0.000 0.439 359 N N 0.900 119.592 118.700 -0.013 0.000 2.223 359 N HA -0.117 4.623 4.740 -0.000 0.000 0.185 359 N C 1.706 177.201 175.510 -0.025 0.000 1.016 359 N CA 0.266 53.291 53.050 -0.041 0.000 0.863 359 N CB 0.051 38.507 38.487 -0.051 0.000 0.983 359 N HN 0.027 nan 8.380 nan 0.000 0.429 360 L N 0.760 121.982 121.223 -0.001 0.000 2.093 360 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 360 L C 1.997 178.878 176.870 0.018 0.000 1.085 360 L CA 1.226 56.076 54.840 0.016 0.000 0.755 360 L CB -0.645 41.434 42.059 0.034 0.000 0.904 360 L HN 0.249 nan 8.230 nan 0.000 0.435 361 L N 0.063 121.295 121.223 0.014 0.000 2.056 361 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 361 L C 2.776 179.653 176.870 0.012 0.000 1.078 361 L CA 1.540 56.383 54.840 0.004 0.000 0.749 361 L CB -0.550 41.509 42.059 0.001 0.000 0.901 361 L HN 0.179 nan 8.230 nan 0.000 0.433 362 R N -0.605 119.908 120.500 0.022 0.000 2.080 362 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 362 R C 2.086 178.417 176.300 0.052 0.000 1.137 362 R CA 1.657 57.789 56.100 0.053 0.000 0.943 362 R CB -0.782 29.513 30.300 -0.009 0.000 0.846 362 R HN 0.471 nan 8.270 nan 0.000 0.431 363 N N 0.705 119.412 118.700 0.012 0.000 2.069 363 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 363 N C 1.839 177.374 175.510 0.043 0.000 1.031 363 N CA 1.602 54.667 53.050 0.024 0.000 0.852 363 N CB -0.235 38.254 38.487 0.004 0.000 1.018 363 N HN 0.270 nan 8.380 nan 0.000 0.423 364 A N 1.420 124.260 122.820 0.033 0.000 1.902 364 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 364 A C 2.256 179.867 177.584 0.045 0.000 1.181 364 A CA 0.978 53.033 52.037 0.030 0.000 0.623 364 A CB -0.728 18.274 19.000 0.003 0.000 0.818 364 A HN 0.219 nan 8.150 nan 0.000 0.443 365 L N -0.195 121.046 121.223 0.030 0.000 2.017 365 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 365 L C 2.372 179.303 176.870 0.101 0.000 1.073 365 L CA 2.010 56.872 54.840 0.036 0.000 0.745 365 L CB -0.465 41.603 42.059 0.016 0.000 0.894 365 L HN 0.162 nan 8.230 nan 0.000 0.432 366 V N -1.787 118.191 119.914 0.106 0.000 2.535 366 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 366 V C 2.631 178.776 176.094 0.085 0.000 1.045 366 V CA 1.431 63.796 62.300 0.108 0.000 1.058 366 V CB -0.038 31.870 31.823 0.141 0.000 0.689 366 V HN 0.550 nan 8.190 nan 0.000 0.461 367 S N -1.113 114.638 115.700 0.085 0.000 2.382 367 S HA -0.248 4.222 4.470 -0.000 0.000 0.228 367 S C 2.063 176.714 174.600 0.085 0.000 1.027 367 S CA 1.662 59.904 58.200 0.070 0.000 0.991 367 S CB -0.448 62.789 63.200 0.061 0.000 0.823 367 S HN 0.777 nan 8.310 nan 0.000 0.469 368 H N 0.665 119.739 119.070 0.007 0.000 2.299 368 H HA 0.080 4.636 4.556 -0.000 0.000 0.302 368 H C 0.687 176.017 175.328 0.004 0.000 1.078 368 H CA 1.151 57.199 56.048 0.000 0.000 1.323 368 H CB -0.277 29.480 29.762 -0.008 0.000 1.381 368 H HN 0.316 nan 8.280 nan 0.000 0.498 369 L N 2.793 123.965 121.223 -0.085 0.000 2.697 369 L HA 0.012 4.352 4.340 -0.000 0.000 0.239 369 L C -0.490 176.322 176.870 -0.097 0.000 1.430 369 L CA -0.009 54.745 54.840 -0.144 0.000 1.193 369 L CB -0.368 41.682 42.059 -0.016 0.000 1.516 369 L HN 0.172 nan 8.230 nan 0.000 0.439 370 D N 1.648 121.975 120.400 -0.122 0.000 2.461 370 D HA 0.563 5.203 4.640 -0.000 0.000 0.240 370 D C 0.158 176.414 176.300 -0.074 0.000 1.094 370 D CA 0.188 54.147 54.000 -0.067 0.000 0.868 370 D CB 1.297 42.075 40.800 -0.036 0.000 1.062 370 D HN 0.393 nan 8.370 nan 0.000 0.530 371 G N 1.765 110.529 108.800 -0.061 0.000 2.539 371 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 371 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 371 G C 0.977 175.838 174.900 -0.064 0.000 1.258 371 G CA 0.001 45.069 45.100 -0.054 0.000 0.846 371 G HN 0.418 nan 8.290 nan 0.000 0.647 372 T N -2.138 112.388 114.554 -0.046 0.000 2.684 372 T HA -0.150 4.199 4.350 -0.000 0.000 0.267 372 T C 2.362 177.018 174.700 -0.072 0.000 1.036 372 T CA 3.050 65.122 62.100 -0.046 0.000 1.148 372 T CB -0.769 68.089 68.868 -0.018 0.000 0.863 372 T HN 0.961 nan 8.240 nan 0.000 0.436 373 T N 3.182 117.688 114.554 -0.080 0.000 2.622 373 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 373 T C -0.362 174.249 174.700 -0.147 0.000 1.047 373 T CA 1.773 63.795 62.100 -0.131 0.000 1.159 373 T CB -1.407 67.388 68.868 -0.122 0.000 0.863 373 T HN 0.427 nan 8.240 nan 0.000 0.422 374 P HA 0.017 nan 4.420 nan 0.000 0.218 374 P C 1.594 178.785 177.300 -0.182 0.000 1.149 374 P CA 0.526 63.497 63.100 -0.216 0.000 0.817 374 P CB -0.197 31.252 31.700 -0.418 0.000 0.785 375 V N -0.728 119.095 119.914 -0.152 0.000 2.379 375 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 375 V C 2.676 178.682 176.094 -0.147 0.000 1.044 375 V CA 1.761 63.992 62.300 -0.116 0.000 1.036 375 V CB -1.375 30.398 31.823 -0.083 0.000 0.664 375 V HN 0.238 nan 8.190 nan 0.000 0.453 376 C N 0.558 119.762 119.300 -0.160 0.000 2.393 376 C HA -0.226 4.234 4.460 -0.000 0.000 0.276 376 C C 2.949 177.650 174.990 -0.482 0.000 1.215 376 C CA 1.970 60.847 59.018 -0.236 0.000 1.743 376 C CB -0.957 26.706 27.740 -0.127 0.000 2.044 376 C HN 0.743 nan 8.230 nan 0.000 0.464 377 E N 0.082 120.081 120.200 -0.334 0.000 2.160 377 E HA -0.294 4.055 4.350 -0.000 0.000 0.195 377 E C 1.556 177.919 176.600 -0.394 0.000 0.991 377 E CA 2.198 58.417 56.400 -0.302 0.000 0.810 377 E CB -0.582 29.235 29.700 0.195 0.000 0.742 377 E HN 0.753 nan 8.360 nan 0.000 0.466 378 D N -0.065 120.199 120.400 -0.226 0.000 2.149 378 D HA -0.040 4.600 4.640 -0.000 0.000 0.201 378 D C 2.127 178.306 176.300 -0.202 0.000 0.972 378 D CA 0.958 54.882 54.000 -0.127 0.000 0.835 378 D CB -0.025 40.777 40.800 0.004 0.000 0.966 378 D HN 0.275 nan 8.370 nan 0.000 0.476 379 I N -0.018 120.385 120.570 -0.279 0.000 2.163 379 I HA -0.072 4.098 4.170 -0.000 0.000 0.240 379 I C 2.505 178.385 176.117 -0.395 0.000 1.081 379 I CA 1.165 62.312 61.300 -0.254 0.000 1.353 379 I CB -0.592 37.275 38.000 -0.222 0.000 1.054 379 I HN 0.103 nan 8.210 nan 0.000 0.407 380 G N 1.510 109.861 108.800 -0.748 0.000 2.446 380 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 380 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 380 G C 1.718 176.148 174.900 -0.782 0.000 1.168 380 G CA 1.211 45.710 45.100 -1.002 0.000 0.771 380 G HN 0.439 nan 8.290 nan 0.000 0.551 381 R N -0.207 119.808 120.500 -0.807 0.000 2.210 381 R HA 0.255 4.595 4.340 -0.000 0.000 0.203 381 R C 2.274 178.291 176.300 -0.473 0.000 1.010 381 R CA 1.391 57.175 56.100 -0.528 0.000 1.008 381 R CB -0.330 29.726 30.300 -0.408 0.000 0.923 381 R HN 0.196 nan 8.270 nan 0.000 0.469 382 S N 1.260 116.772 115.700 -0.313 0.000 2.368 382 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 382 S C 1.664 176.165 174.600 -0.166 0.000 1.029 382 S CA 1.118 59.222 58.200 -0.160 0.000 0.988 382 S CB -0.218 63.057 63.200 0.125 0.000 0.838 382 S HN 0.154 nan 8.310 nan 0.000 0.462 383 L N 1.327 122.461 121.223 -0.148 0.000 2.127 383 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 383 L C 2.114 178.910 176.870 -0.123 0.000 1.089 383 L CA 1.050 55.829 54.840 -0.101 0.000 0.757 383 L CB -0.687 41.319 42.059 -0.089 0.000 0.899 383 L HN 0.252 nan 8.230 nan 0.000 0.434 384 L N -0.876 120.234 121.223 -0.189 0.000 1.994 384 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 384 L C 2.614 179.360 176.870 -0.206 0.000 1.071 384 L CA 2.506 57.254 54.840 -0.154 0.000 0.745 384 L CB -1.826 40.127 42.059 -0.177 0.000 0.892 384 L HN 0.541 nan 8.230 nan 0.000 0.431 385 T N -2.868 111.418 114.554 -0.447 0.000 2.673 385 T HA -0.172 4.178 4.350 -0.000 0.000 0.248 385 T C 1.962 176.449 174.700 -0.355 0.000 1.080 385 T CA 1.081 62.832 62.100 -0.581 0.000 1.203 385 T CB -1.121 67.004 68.868 -1.240 0.000 0.893 385 T HN 0.250 nan 8.240 nan 0.000 0.404 386 Y N 1.975 122.251 120.300 -0.040 0.000 2.421 386 Y HA 0.271 4.821 4.550 -0.000 0.000 0.292 386 Y C 2.545 178.440 175.900 -0.008 0.000 1.136 386 Y CA 0.218 58.328 58.100 0.017 0.000 1.255 386 Y CB -0.678 37.803 38.460 0.037 0.000 0.991 386 Y HN 0.633 nan 8.280 nan 0.000 0.552 387 G N 0.473 109.312 108.800 0.065 0.000 2.299 387 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.237 387 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.237 387 G C 0.612 175.533 174.900 0.035 0.000 1.027 387 G CA 0.436 45.558 45.100 0.038 0.000 0.619 387 G HN 0.518 nan 8.290 nan 0.000 0.513 388 R N -1.503 119.038 120.500 0.068 0.000 3.151 388 R HA 0.855 5.195 4.340 -0.000 0.000 0.231 388 R C 1.205 177.530 176.300 0.043 0.000 1.511 388 R CA -0.761 55.353 56.100 0.023 0.000 1.047 388 R CB 0.527 30.817 30.300 -0.015 0.000 1.565 388 R HN -0.035 nan 8.270 nan 0.000 0.513 389 R N 0.271 120.764 120.500 -0.011 0.000 2.105 389 R HA 0.302 4.642 4.340 -0.000 0.000 0.214 389 R C 0.058 176.334 176.300 -0.039 0.000 1.091 389 R CA 0.617 56.716 56.100 -0.002 0.000 1.007 389 R CB -0.513 29.769 30.300 -0.031 0.000 0.912 389 R HN 0.776 nan 8.270 nan 0.000 0.450 390 I N 1.644 122.107 120.570 -0.178 0.000 7.450 390 I HA -0.178 3.992 4.170 -0.000 0.000 0.126 390 I C -2.472 173.423 176.117 -0.371 0.000 1.839 390 I CA -0.462 60.579 61.300 -0.432 0.000 2.040 390 I CB -0.790 36.727 38.000 -0.805 0.000 3.653 390 I HN 0.048 nan 8.210 nan 0.000 0.170 391 P HA 0.312 nan 4.420 nan 0.000 0.275 391 P C -0.072 177.154 177.300 -0.124 0.000 1.228 391 P CA -0.400 62.614 63.100 -0.143 0.000 0.786 391 P CB 0.665 32.292 31.700 -0.123 0.000 0.927 392 L N 1.945 123.183 121.223 0.025 0.000 2.584 392 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 392 L C 1.302 178.169 176.870 -0.005 0.000 1.195 392 L CA 0.960 55.861 54.840 0.102 0.000 0.920 392 L CB -0.729 41.386 42.059 0.093 0.000 1.173 392 L HN 0.694 nan 8.230 nan 0.000 0.489 393 A N 2.163 124.989 122.820 0.009 0.000 3.163 393 A HA -0.152 4.168 4.320 -0.000 0.000 0.197 393 A C 1.631 179.191 177.584 -0.039 0.000 0.841 393 A CA 0.353 52.368 52.037 -0.036 0.000 1.998 393 A CB -1.162 17.794 19.000 -0.072 0.000 0.770 393 A HN 0.669 nan 8.150 nan 0.000 0.563 394 E N -0.465 119.660 120.200 -0.125 0.000 2.028 394 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 394 E C 1.727 178.259 176.600 -0.113 0.000 0.988 394 E CA 1.362 57.644 56.400 -0.196 0.000 0.799 394 E CB -0.191 29.281 29.700 -0.379 0.000 0.755 394 E HN 0.787 nan 8.360 nan 0.000 0.447 395 W N 1.017 122.304 121.300 -0.022 0.000 2.321 395 W HA -0.233 4.427 4.660 -0.000 0.000 0.306 395 W C 2.458 178.993 176.519 0.028 0.000 1.217 395 W CA 0.773 58.117 57.345 -0.002 0.000 1.257 395 W CB -0.199 29.267 29.460 0.011 0.000 1.145 395 W HN 0.256 nan 8.180 nan 0.000 0.509 396 E N 0.889 121.245 120.200 0.260 0.000 2.085 396 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 396 E C 1.991 178.681 176.600 0.150 0.000 0.994 396 E CA 2.512 59.036 56.400 0.206 0.000 0.801 396 E CB -0.598 29.204 29.700 0.170 0.000 0.743 396 E HN 0.145 nan 8.360 nan 0.000 0.453 397 S N -0.013 115.744 115.700 0.095 0.000 2.383 397 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 397 S C 2.021 176.670 174.600 0.082 0.000 1.026 397 S CA 1.038 59.278 58.200 0.067 0.000 0.981 397 S CB -0.314 62.900 63.200 0.023 0.000 0.818 397 S HN 0.117 nan 8.310 nan 0.000 0.472 398 R N 1.364 121.929 120.500 0.110 0.000 2.080 398 R HA 0.135 4.475 4.340 -0.000 0.000 0.236 398 R C 2.206 178.585 176.300 0.132 0.000 1.137 398 R CA 1.454 57.634 56.100 0.133 0.000 0.943 398 R CB -0.920 29.511 30.300 0.220 0.000 0.846 398 R HN 0.457 nan 8.270 nan 0.000 0.431 399 I N -0.004 120.658 120.570 0.152 0.000 2.226 399 I HA -0.289 3.880 4.170 -0.000 0.000 0.245 399 I C 2.301 178.473 176.117 0.091 0.000 1.100 399 I CA 1.415 62.786 61.300 0.118 0.000 1.374 399 I CB -0.383 37.691 38.000 0.124 0.000 1.057 399 I HN 0.221 nan 8.210 nan 0.000 0.413 400 A N 0.297 123.174 122.820 0.093 0.000 1.902 400 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 400 A C 2.204 179.824 177.584 0.061 0.000 1.181 400 A CA 1.774 53.856 52.037 0.074 0.000 0.623 400 A CB -0.629 18.417 19.000 0.077 0.000 0.818 400 A HN 0.426 nan 8.150 nan 0.000 0.443 401 E N -0.359 119.879 120.200 0.063 0.000 2.209 401 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 401 E C -0.047 176.585 176.600 0.053 0.000 0.993 401 E CA 0.538 56.971 56.400 0.055 0.000 0.819 401 E CB -0.192 29.543 29.700 0.057 0.000 0.745 401 E HN 0.393 nan 8.360 nan 0.000 0.477 402 V N 3.030 122.979 119.914 0.058 0.000 2.521 402 V HA 0.019 4.139 4.120 -0.000 0.000 0.286 402 V C 0.278 176.397 176.094 0.042 0.000 1.034 402 V CA 0.111 62.443 62.300 0.053 0.000 1.045 402 V CB 0.634 32.491 31.823 0.057 0.000 0.974 402 V HN 0.211 nan 8.190 nan 0.000 0.480 403 D N 4.356 124.779 120.400 0.037 0.000 2.758 403 D HA 0.487 5.127 4.640 -0.000 0.000 0.279 403 D C 0.969 177.285 176.300 0.027 0.000 1.111 403 D CA -0.040 53.979 54.000 0.030 0.000 1.109 403 D CB 1.967 42.784 40.800 0.028 0.000 1.428 403 D HN 0.380 nan 8.370 nan 0.000 0.586 404 A N 0.441 123.274 122.820 0.022 0.000 1.903 404 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 404 A C 2.293 179.887 177.584 0.017 0.000 1.191 404 A CA 2.444 54.491 52.037 0.017 0.000 0.638 404 A CB -0.888 18.121 19.000 0.015 0.000 0.823 404 A HN 0.663 nan 8.150 nan 0.000 0.451 405 R N -0.567 119.946 120.500 0.021 0.000 2.094 405 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 405 R C 2.032 178.347 176.300 0.024 0.000 1.137 405 R CA 2.149 58.261 56.100 0.022 0.000 0.943 405 R CB -0.579 29.736 30.300 0.025 0.000 0.850 405 R HN 0.352 nan 8.270 nan 0.000 0.433 406 V N 0.176 120.109 119.914 0.032 0.000 2.332 406 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 406 V C 2.381 178.501 176.094 0.043 0.000 1.055 406 V CA 1.738 64.063 62.300 0.041 0.000 1.038 406 V CB -0.417 31.435 31.823 0.049 0.000 0.651 406 V HN 0.210 nan 8.190 nan 0.000 0.450 407 V N -0.338 119.597 119.914 0.035 0.000 2.307 407 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 407 V C 2.630 178.738 176.094 0.022 0.000 1.045 407 V CA 2.126 64.446 62.300 0.034 0.000 1.024 407 V CB -0.700 31.138 31.823 0.025 0.000 0.651 407 V HN 0.440 nan 8.190 nan 0.000 0.449 408 R N -0.259 120.242 120.500 0.001 0.000 2.073 408 R HA -0.178 4.161 4.340 -0.000 0.000 0.234 408 R C 2.339 178.625 176.300 -0.023 0.000 1.134 408 R CA 1.908 57.990 56.100 -0.030 0.000 0.952 408 R CB -0.260 30.017 30.300 -0.037 0.000 0.850 408 R HN 0.633 nan 8.270 nan 0.000 0.433 409 E N -0.264 119.936 120.200 0.002 0.000 2.046 409 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 409 E C 2.023 178.632 176.600 0.015 0.000 0.982 409 E CA 1.238 57.640 56.400 0.003 0.000 0.800 409 E CB 0.052 29.762 29.700 0.015 0.000 0.756 409 E HN 0.087 nan 8.360 nan 0.000 0.449 410 V N 0.856 120.801 119.914 0.053 0.000 2.427 410 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 410 V C 2.353 178.542 176.094 0.158 0.000 1.051 410 V CA 1.281 63.645 62.300 0.107 0.000 1.048 410 V CB -0.310 31.587 31.823 0.123 0.000 0.666 410 V HN 0.463 nan 8.190 nan 0.000 0.456 411 C N -0.690 118.690 119.300 0.133 0.000 2.453 411 C HA -0.120 4.340 4.460 -0.000 0.000 0.277 411 C C 3.154 178.260 174.990 0.194 0.000 1.262 411 C CA 1.343 60.497 59.018 0.227 0.000 1.718 411 C CB -0.924 26.907 27.740 0.153 0.000 2.031 411 C HN 0.588 nan 8.230 nan 0.000 0.480 412 S N 0.394 116.133 115.700 0.064 0.000 2.368 412 S HA -0.290 4.180 4.470 -0.000 0.000 0.226 412 S C 1.888 176.500 174.600 0.019 0.000 1.044 412 S CA 1.984 60.206 58.200 0.037 0.000 1.062 412 S CB -0.432 62.727 63.200 -0.068 0.000 0.931 412 S HN 0.670 nan 8.310 nan 0.000 0.440 413 K N -0.229 120.111 120.400 -0.100 0.000 2.034 413 K HA -0.203 4.116 4.320 -0.000 0.000 0.214 413 K C 1.842 178.149 176.600 -0.488 0.000 1.051 413 K CA 2.007 58.099 56.287 -0.325 0.000 0.931 413 K CB -0.274 31.929 32.500 -0.495 0.000 0.715 413 K HN 0.471 nan 8.250 nan 0.000 0.446 414 Y N -1.606 118.578 120.300 -0.193 0.000 2.397 414 Y HA 0.026 4.576 4.550 -0.000 0.000 0.292 414 Y C 1.775 177.376 175.900 -0.499 0.000 1.115 414 Y CA 0.569 58.432 58.100 -0.395 0.000 1.208 414 Y CB 0.122 38.249 38.460 -0.555 0.000 1.046 414 Y HN 0.022 nan 8.280 nan 0.000 0.552 415 F N -2.670 117.213 119.950 -0.111 0.000 2.343 415 F HA 0.042 4.569 4.527 -0.000 0.000 0.286 415 F C 0.573 176.310 175.800 -0.105 0.000 1.057 415 F CA -0.266 57.611 58.000 -0.205 0.000 1.365 415 F CB -0.341 38.495 39.000 -0.273 0.000 1.114 415 F HN -0.219 nan 8.300 nan 0.000 0.545 416 Y N 2.818 123.154 120.300 0.059 0.000 2.754 416 Y HA 0.028 4.578 4.550 -0.000 0.000 0.349 416 Y C 0.441 176.376 175.900 0.058 0.000 1.179 416 Y CA -0.222 57.900 58.100 0.038 0.000 1.538 416 Y CB -0.629 37.838 38.460 0.011 0.000 1.200 416 Y HN 0.197 nan 8.280 nan 0.000 0.522 417 D N 2.791 123.030 120.400 -0.269 0.000 2.739 417 D HA -0.204 4.436 4.640 -0.000 0.000 0.240 417 D C -1.169 175.124 176.300 -0.011 0.000 1.114 417 D CA 0.667 54.603 54.000 -0.108 0.000 0.695 417 D CB -0.652 40.108 40.800 -0.067 0.000 1.078 417 D HN 0.577 nan 8.370 nan 0.000 0.434 418 Q N -0.152 119.639 119.800 -0.014 0.000 2.342 418 Q HA 0.442 4.782 4.340 -0.000 0.000 0.267 418 Q C -0.275 175.743 176.000 0.031 0.000 1.038 418 Q CA -0.579 55.213 55.803 -0.018 0.000 0.832 418 Q CB 1.950 30.635 28.738 -0.089 0.000 1.323 418 Q HN 0.310 nan 8.270 nan 0.000 0.448 419 C N 4.346 123.693 119.300 0.080 0.000 2.540 419 C HA 0.308 4.768 4.460 -0.000 0.000 0.377 419 C C -1.764 173.383 174.990 0.262 0.000 1.274 419 C CA -0.814 58.324 59.018 0.202 0.000 1.718 419 C CB -0.844 27.044 27.740 0.247 0.000 2.391 419 C HN 0.511 nan 8.230 nan 0.000 0.565 420 P HA 0.466 nan 4.420 nan 0.000 0.278 420 P C -0.939 176.589 177.300 0.380 0.000 1.266 420 P CA -0.277 62.989 63.100 0.276 0.000 0.807 420 P CB 0.675 32.471 31.700 0.159 0.000 1.094 421 A N 0.943 123.938 122.820 0.291 0.000 2.288 421 A HA 0.583 4.903 4.320 -0.000 0.000 0.320 421 A C -0.818 176.847 177.584 0.134 0.000 1.217 421 A CA -0.563 51.526 52.037 0.087 0.000 0.840 421 A CB 0.382 19.256 19.000 -0.209 0.000 1.179 421 A HN 0.315 nan 8.150 nan 0.000 0.504 422 V N 1.783 121.789 119.914 0.154 0.000 2.495 422 V HA 0.739 4.859 4.120 -0.000 0.000 0.298 422 V C 0.299 176.450 176.094 0.094 0.000 1.031 422 V CA -0.206 62.180 62.300 0.143 0.000 0.871 422 V CB 1.507 33.448 31.823 0.197 0.000 0.988 422 V HN 1.207 nan 8.190 nan 0.000 0.432 423 A N 3.377 126.248 122.820 0.085 0.000 2.356 423 A HA 0.961 5.281 4.320 -0.000 0.000 0.310 423 A C -0.042 177.627 177.584 0.142 0.000 1.075 423 A CA -0.189 51.919 52.037 0.119 0.000 0.746 423 A CB 1.791 20.870 19.000 0.132 0.000 1.221 423 A HN 1.161 nan 8.150 nan 0.000 0.443 424 G N 0.281 109.209 108.800 0.212 0.000 2.682 424 G HA2 0.618 4.578 3.960 -0.000 0.000 0.300 424 G HA3 0.618 4.578 3.960 -0.000 0.000 0.300 424 G C -1.529 173.614 174.900 0.405 0.000 1.391 424 G CA -0.408 44.833 45.100 0.235 0.000 0.990 424 G HN 0.840 nan 8.290 nan 0.000 0.501 425 F N 2.020 122.069 119.950 0.166 0.000 2.574 425 F HA 0.630 5.157 4.527 -0.000 0.000 0.313 425 F C 0.567 176.417 175.800 0.083 0.000 1.130 425 F CA 0.536 58.615 58.000 0.132 0.000 0.936 425 F CB 1.936 40.969 39.000 0.054 0.000 1.219 425 F HN 1.277 nan 8.300 nan 0.000 0.445 426 G N 5.095 113.823 108.800 -0.119 0.000 2.384 426 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.200 426 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.200 426 G C -3.055 171.825 174.900 -0.033 0.000 1.205 426 G CA -0.809 44.145 45.100 -0.243 0.000 1.116 426 G HN 0.398 nan 8.290 nan 0.000 0.547 427 P HA 0.309 nan 4.420 nan 0.000 0.235 427 P C 0.825 178.178 177.300 0.089 0.000 1.765 427 P CA 0.084 63.202 63.100 0.030 0.000 1.034 427 P CB -1.127 30.592 31.700 0.030 0.000 1.984 428 I N -2.895 117.733 120.570 0.097 0.000 3.884 428 I HA 0.265 4.435 4.170 -0.000 0.000 0.330 428 I C 1.493 177.674 176.117 0.106 0.000 1.451 428 I CA -0.220 61.149 61.300 0.115 0.000 1.165 428 I CB -0.236 37.844 38.000 0.134 0.000 1.097 428 I HN -0.011 nan 8.210 nan 0.000 0.404 429 E N 1.740 121.999 120.200 0.099 0.000 2.130 429 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 429 E C 1.973 178.621 176.600 0.080 0.000 0.998 429 E CA 1.395 57.846 56.400 0.086 0.000 0.806 429 E CB 0.067 29.817 29.700 0.082 0.000 0.738 429 E HN 0.726 nan 8.360 nan 0.000 0.459 430 Q N 0.305 120.156 119.800 0.086 0.000 2.403 430 Q HA 0.008 4.348 4.340 -0.000 0.000 0.203 430 Q C 0.062 176.102 176.000 0.067 0.000 0.932 430 Q CA -0.330 55.511 55.803 0.062 0.000 0.945 430 Q CB 0.200 28.963 28.738 0.042 0.000 1.045 430 Q HN 0.159 nan 8.270 nan 0.000 0.511 431 L N 2.769 124.046 121.223 0.089 0.000 2.559 431 L HA 0.133 4.473 4.340 -0.000 0.000 0.274 431 L C -2.309 174.609 176.870 0.079 0.000 1.205 431 L CA -1.046 53.854 54.840 0.099 0.000 0.907 431 L CB 0.317 42.443 42.059 0.113 0.000 1.153 431 L HN -0.064 nan 8.230 nan 0.000 0.490 432 P HA 0.011 nan 4.420 nan 0.000 0.267 432 P C -0.730 176.607 177.300 0.061 0.000 1.200 432 P CA -0.191 62.938 63.100 0.049 0.000 0.772 432 P CB 0.343 32.063 31.700 0.033 0.000 0.855 433 D N 1.056 121.491 120.400 0.059 0.000 2.378 433 D HA -0.119 4.520 4.640 -0.000 0.000 0.238 433 D C 0.681 177.042 176.300 0.102 0.000 1.180 433 D CA 0.014 54.066 54.000 0.087 0.000 0.895 433 D CB 0.454 41.299 40.800 0.076 0.000 1.192 433 D HN 0.385 nan 8.370 nan 0.000 0.438 434 Y N 3.235 123.560 120.300 0.042 0.000 2.181 434 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 434 Y C 2.144 178.074 175.900 0.051 0.000 1.146 434 Y CA 1.576 59.704 58.100 0.046 0.000 1.164 434 Y CB -0.037 38.446 38.460 0.038 0.000 0.982 434 Y HN 0.446 nan 8.280 nan 0.000 0.515 435 N N 0.343 119.167 118.700 0.207 0.000 2.094 435 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 435 N C 1.928 177.449 175.510 0.018 0.000 1.023 435 N CA 1.600 54.727 53.050 0.129 0.000 0.857 435 N CB -0.352 38.210 38.487 0.125 0.000 1.013 435 N HN 0.284 nan 8.380 nan 0.000 0.426 436 R N 0.940 121.442 120.500 0.004 0.000 2.075 436 R HA 0.141 4.481 4.340 -0.000 0.000 0.232 436 R C 2.295 178.551 176.300 -0.074 0.000 1.126 436 R CA 0.621 56.709 56.100 -0.019 0.000 0.963 436 R CB -0.423 29.879 30.300 0.004 0.000 0.858 436 R HN 0.229 nan 8.270 nan 0.000 0.435 437 I N -0.128 120.366 120.570 -0.127 0.000 2.179 437 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 437 I C 2.319 178.298 176.117 -0.229 0.000 1.088 437 I CA 1.234 62.426 61.300 -0.179 0.000 1.357 437 I CB -0.184 37.665 38.000 -0.251 0.000 1.051 437 I HN 0.083 nan 8.210 nan 0.000 0.409 438 R N 0.922 121.227 120.500 -0.325 0.000 2.120 438 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 438 R C 2.163 178.429 176.300 -0.057 0.000 1.123 438 R CA 1.691 57.676 56.100 -0.193 0.000 0.975 438 R CB -0.586 29.658 30.300 -0.093 0.000 0.866 438 R HN 0.160 nan 8.270 nan 0.000 0.446 439 S N -0.955 114.691 115.700 -0.090 0.000 2.489 439 S HA 0.058 4.528 4.470 -0.000 0.000 0.228 439 S C 1.535 175.820 174.600 -0.524 0.000 0.995 439 S CA 0.831 58.883 58.200 -0.248 0.000 0.934 439 S CB 0.120 63.244 63.200 -0.126 0.000 0.771 439 S HN 0.641 nan 8.310 nan 0.000 0.522 440 G N 0.668 109.306 108.800 -0.271 0.000 2.744 440 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.211 440 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.211 440 G C 1.001 175.759 174.900 -0.237 0.000 1.143 440 G CA 0.178 45.143 45.100 -0.225 0.000 0.788 440 G HN 0.353 nan 8.290 nan 0.000 0.534 441 M N 0.297 119.769 119.600 -0.215 0.000 2.561 441 M HA 0.326 4.806 4.480 -0.000 0.000 0.238 441 M C -0.021 176.103 176.300 -0.294 0.000 1.131 441 M CA -0.212 55.000 55.300 -0.147 0.000 1.046 441 M CB -1.001 31.579 32.600 -0.035 0.000 1.532 441 M HN 0.358 nan 8.290 nan 0.000 0.497 442 F N -2.769 116.976 119.950 -0.343 0.000 2.645 442 F HA 0.710 5.237 4.527 -0.000 0.000 0.310 442 F C -1.925 173.891 175.800 0.027 0.000 1.102 442 F CA -1.586 56.090 58.000 -0.541 0.000 0.952 442 F CB 0.928 39.669 39.000 -0.432 0.000 1.326 442 F HN -0.174 nan 8.300 nan 0.000 0.456 443 W N 4.018 125.527 121.300 0.349 0.000 2.532 443 W HA 0.524 5.184 4.660 -0.000 0.000 0.321 443 W C 0.391 177.205 176.519 0.492 0.000 1.037 443 W CA -1.685 55.847 57.345 0.313 0.000 1.220 443 W CB 1.909 31.545 29.460 0.292 0.000 1.361 443 W HN 0.666 nan 8.180 nan 0.000 0.468 444 L N 3.167 124.708 121.223 0.529 0.000 2.275 444 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 444 L C 1.933 178.960 176.870 0.260 0.000 1.119 444 L CA 1.251 56.329 54.840 0.396 0.000 0.790 444 L CB -0.192 42.031 42.059 0.273 0.000 0.919 444 L HN 0.315 nan 8.230 nan 0.000 0.443 445 R N -1.457 119.169 120.500 0.210 0.000 2.275 445 R HA 0.036 4.376 4.340 -0.000 0.000 0.199 445 R C 0.595 177.053 176.300 0.264 0.000 0.989 445 R CA 0.118 56.303 56.100 0.143 0.000 1.016 445 R CB -0.158 30.151 30.300 0.016 0.000 0.918 445 R HN 0.047 nan 8.270 nan 0.000 0.473 446 F N 0.000 120.105 119.950 0.259 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 58.139 58.000 0.232 0.000 1.383 446 F CB 0.000 39.191 39.000 0.318 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574