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 2gvu_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPVIEPLFTK VTEDIPGAEG PVFDKNGDFY IVAPEVEVNG KPAGEILRID DATA SEQUENCE LKTGKKTVIC KPEVNGYGGI PAGCQcDRDA NQLFVADMRL GLLVVQTDGT DATA SEQUENCE FEEIAKKDSE GRRMQGCDDC AFDYEGNLWI TAPAGEVAPA DYTRSMQEKF DATA SEQUENCE GSIYCFTTDG QMIQVDTAFQ FPNGIAVRHM NDGRPYQLIV AETPTKKLWS DATA SEQUENCE YDIKGPAKIE NKKVWGHIPG THEGGANGMD FDEDNNLLVA NWGSSHIEVF DATA SEQUENCE GPDGGQPKMR IRCPFEKPSN LHFKPQTKTI FVTEHENNAV WKFEWQRNGK DATA SEQUENCE KQYcETLKFG IF 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.092 176.117 -0.042 0.000 1.063 3 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 3 I CB 0.000 37.949 38.000 -0.084 0.000 1.214 4 P HA 0.249 nan 4.420 nan 0.000 0.267 4 P C -0.875 176.428 177.300 0.005 0.000 1.200 4 P CA -0.055 63.042 63.100 -0.005 0.000 0.772 4 P CB 1.426 33.131 31.700 0.008 0.000 0.855 5 V N 3.872 123.795 119.914 0.015 0.000 2.577 5 V HA 0.408 4.528 4.120 0.000 0.000 0.303 5 V C 0.465 176.583 176.094 0.039 0.000 1.042 5 V CA -0.763 61.559 62.300 0.037 0.000 0.872 5 V CB 1.614 33.463 31.823 0.043 0.000 0.998 5 V HN 0.550 nan 8.190 nan 0.000 0.423 6 I N 0.710 121.315 120.570 0.059 0.000 2.607 6 I HA 0.731 4.901 4.170 0.000 0.000 0.305 6 I C -0.326 175.801 176.117 0.017 0.000 0.995 6 I CA -0.465 60.866 61.300 0.052 0.000 1.148 6 I CB 2.199 40.260 38.000 0.102 0.000 1.323 6 I HN 0.595 nan 8.210 nan 0.000 0.461 7 E N 5.020 125.224 120.200 0.006 0.000 3.037 7 E HA 0.350 4.700 4.350 0.000 0.000 0.220 7 E C -2.361 174.253 176.600 0.023 0.000 1.142 7 E CA -1.653 54.736 56.400 -0.019 0.000 0.888 7 E CB 0.749 30.421 29.700 -0.047 0.000 1.329 7 E HN 0.582 nan 8.360 nan 0.000 0.409 8 P HA 0.079 nan 4.420 nan 0.000 0.274 8 P C -0.394 176.953 177.300 0.079 0.000 1.246 8 P CA -0.715 62.409 63.100 0.040 0.000 0.795 8 P CB 1.023 32.740 31.700 0.030 0.000 1.006 9 L N 1.590 122.856 121.223 0.072 0.000 2.361 9 L HA 0.285 4.625 4.340 0.000 0.000 0.278 9 L C -0.779 176.169 176.870 0.129 0.000 1.113 9 L CA 0.045 54.958 54.840 0.122 0.000 0.849 9 L CB -1.005 41.107 42.059 0.089 0.000 1.155 9 L HN 0.100 nan 8.230 nan 0.000 0.452 10 F N 3.293 123.291 119.950 0.080 0.000 2.410 10 F HA 0.455 4.982 4.527 0.000 0.000 0.349 10 F C 0.704 176.720 175.800 0.361 0.000 1.117 10 F CA -0.263 57.860 58.000 0.205 0.000 1.104 10 F CB 1.557 40.586 39.000 0.047 0.000 1.122 10 F HN 0.391 nan 8.300 nan 0.000 0.483 11 T N 3.672 118.505 114.554 0.465 0.000 2.779 11 T HA 0.244 4.594 4.350 0.000 0.000 0.280 11 T C -0.352 174.511 174.700 0.272 0.000 0.987 11 T CA -0.868 61.421 62.100 0.315 0.000 0.966 11 T CB 1.134 70.074 68.868 0.119 0.000 0.933 11 T HN 0.345 nan 8.240 nan 0.000 0.442 12 K N 2.637 123.043 120.400 0.010 0.000 2.401 12 K HA 0.252 4.572 4.320 0.000 0.000 0.278 12 K C 0.452 176.922 176.600 -0.217 0.000 1.018 12 K CA 0.104 56.097 56.287 -0.489 0.000 0.981 12 K CB 0.238 32.309 32.500 -0.715 0.000 0.933 12 K HN 0.312 nan 8.250 nan 0.000 0.477 13 V N 1.951 121.747 119.914 -0.196 0.000 2.743 13 V HA 0.166 4.286 4.120 0.000 0.000 0.237 13 V C 0.722 176.790 176.094 -0.043 0.000 1.113 13 V CA 1.029 63.313 62.300 -0.026 0.000 1.141 13 V CB 0.551 32.455 31.823 0.135 0.000 0.873 13 V HN 0.943 nan 8.190 nan 0.000 0.486 14 T N -0.475 114.028 114.554 -0.084 0.000 2.749 14 T HA 0.515 4.865 4.350 0.000 0.000 0.310 14 T C -1.908 172.728 174.700 -0.106 0.000 1.496 14 T CA -0.381 61.680 62.100 -0.065 0.000 1.006 14 T CB 2.078 70.953 68.868 0.011 0.000 1.457 14 T HN 0.629 nan 8.240 nan 0.000 0.497 15 E N 0.382 120.538 120.200 -0.074 0.000 2.421 15 E HA 0.513 4.863 4.350 0.000 0.000 0.265 15 E C -1.428 175.157 176.600 -0.025 0.000 0.990 15 E CA -0.885 55.477 56.400 -0.062 0.000 0.874 15 E CB 0.719 30.364 29.700 -0.091 0.000 1.646 15 E HN 0.536 nan 8.360 nan 0.000 0.451 16 D N -0.047 120.347 120.400 -0.011 0.000 2.775 16 D HA -0.128 4.512 4.640 0.000 0.000 0.235 16 D C -0.739 175.560 176.300 -0.001 0.000 1.120 16 D CA 0.895 54.892 54.000 -0.004 0.000 0.708 16 D CB -1.273 39.522 40.800 -0.009 0.000 1.084 16 D HN 0.402 nan 8.370 nan 0.000 0.434 17 I N 0.415 120.991 120.570 0.009 0.000 2.464 17 I HA 0.197 4.367 4.170 0.000 0.000 0.277 17 I C -2.291 173.835 176.117 0.014 0.000 1.040 17 I CA -1.869 59.437 61.300 0.009 0.000 1.153 17 I CB 1.567 39.578 38.000 0.018 0.000 1.274 17 I HN -0.376 nan 8.210 nan 0.000 0.469 18 P HA -0.036 nan 4.420 nan 0.000 0.255 18 P C 0.975 178.244 177.300 -0.053 0.000 1.173 18 P CA 0.871 63.955 63.100 -0.027 0.000 0.780 18 P CB 0.293 31.973 31.700 -0.033 0.000 0.758 19 G N 3.325 112.055 108.800 -0.116 0.000 2.179 19 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 19 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 19 G C 0.490 175.408 174.900 0.031 0.000 1.010 19 G CA -0.126 44.797 45.100 -0.296 0.000 0.736 19 G HN 0.851 nan 8.290 nan 0.000 0.513 20 A N -0.726 122.184 122.820 0.150 0.000 2.602 20 A HA 0.352 4.672 4.320 0.000 0.000 0.257 20 A C 0.778 178.529 177.584 0.278 0.000 0.973 20 A CA 1.851 54.002 52.037 0.189 0.000 0.862 20 A CB 0.113 19.222 19.000 0.181 0.000 0.855 20 A HN 0.644 nan 8.150 nan 0.000 0.492 21 E N 0.661 120.960 120.200 0.165 0.000 2.435 21 E HA 0.514 4.864 4.350 0.000 0.000 0.272 21 E C 0.486 177.124 176.600 0.062 0.000 1.031 21 E CA 0.065 56.556 56.400 0.152 0.000 0.872 21 E CB 1.479 31.282 29.700 0.171 0.000 1.588 21 E HN 1.739 nan 8.360 nan 0.000 0.460 22 G N 2.779 111.613 108.800 0.056 0.000 2.421 22 G HA2 -0.189 3.771 3.960 0.000 0.000 0.300 22 G HA3 -0.189 3.771 3.960 0.000 0.000 0.300 22 G C -2.247 172.606 174.900 -0.079 0.000 0.974 22 G CA 0.284 45.383 45.100 -0.002 0.000 1.062 22 G HN 0.146 nan 8.290 nan 0.000 0.514 23 P HA 0.454 nan 4.420 nan 0.000 0.268 23 P C -0.062 177.068 177.300 -0.282 0.000 1.204 23 P CA 0.056 63.092 63.100 -0.106 0.000 0.768 23 P CB 2.160 34.029 31.700 0.281 0.000 0.842 24 V N 4.321 123.967 119.914 -0.447 0.000 3.147 24 V HA 0.537 4.658 4.120 0.000 0.000 0.299 24 V C -1.727 174.253 176.094 -0.189 0.000 1.302 24 V CA -0.733 61.310 62.300 -0.429 0.000 1.015 24 V CB 2.041 33.687 31.823 -0.295 0.000 1.086 24 V HN 0.257 nan 8.190 nan 0.000 0.437 25 F N 3.694 123.799 119.950 0.259 0.000 2.495 25 F HA 0.622 5.149 4.527 0.000 0.000 0.327 25 F C 0.232 176.199 175.800 0.278 0.000 1.103 25 F CA -0.520 57.679 58.000 0.333 0.000 0.949 25 F CB 1.699 40.896 39.000 0.329 0.000 1.142 25 F HN 0.767 nan 8.300 nan 0.000 0.457 26 D N 1.488 122.167 120.400 0.465 0.000 2.506 26 D HA 0.206 4.846 4.640 0.000 0.000 0.272 26 D C 0.646 177.105 176.300 0.265 0.000 1.214 26 D CA -0.497 53.688 54.000 0.309 0.000 1.067 26 D CB 0.597 41.561 40.800 0.274 0.000 1.117 26 D HN 0.450 nan 8.370 nan 0.000 0.578 27 K N -0.913 119.592 120.400 0.176 0.000 2.152 27 K HA -0.070 4.250 4.320 0.000 0.000 0.206 27 K C 1.076 177.750 176.600 0.122 0.000 1.048 27 K CA 1.066 57.427 56.287 0.123 0.000 0.933 27 K CB -0.221 32.324 32.500 0.075 0.000 0.721 27 K HN 0.334 nan 8.250 nan 0.000 0.447 28 N N -0.215 118.574 118.700 0.147 0.000 2.398 28 N HA 0.007 4.747 4.740 0.000 0.000 0.188 28 N C 0.889 176.487 175.510 0.146 0.000 1.122 28 N CA 0.966 54.092 53.050 0.127 0.000 0.866 28 N CB 1.113 39.672 38.487 0.120 0.000 0.970 28 N HN 0.393 nan 8.380 nan 0.000 0.462 29 G N 0.672 109.596 108.800 0.206 0.000 2.157 29 G HA2 -0.219 3.741 3.960 0.000 0.000 0.248 29 G HA3 -0.219 3.741 3.960 0.000 0.000 0.248 29 G C -0.408 174.708 174.900 0.360 0.000 0.979 29 G CA -0.191 45.052 45.100 0.239 0.000 0.650 29 G HN 0.252 nan 8.290 nan 0.000 0.529 30 D N -0.324 120.258 120.400 0.304 0.000 2.341 30 D HA 0.493 5.133 4.640 0.000 0.000 0.245 30 D C -0.114 176.269 176.300 0.137 0.000 1.106 30 D CA 0.054 54.147 54.000 0.155 0.000 0.905 30 D CB 0.950 41.771 40.800 0.033 0.000 1.202 30 D HN 0.062 nan 8.370 nan 0.000 0.426 31 F N 2.611 122.337 119.950 -0.373 0.000 2.436 31 F HA 0.360 4.887 4.527 0.000 0.000 0.340 31 F C -1.203 174.185 175.800 -0.687 0.000 1.113 31 F CA -0.644 56.946 58.000 -0.683 0.000 1.022 31 F CB 0.505 39.029 39.000 -0.793 0.000 1.128 31 F HN 0.159 nan 8.300 nan 0.000 0.466 32 Y N 5.981 125.672 120.300 -1.016 0.000 2.576 32 Y HA 0.714 5.264 4.550 0.000 0.000 0.346 32 Y C -0.231 175.101 175.900 -0.946 0.000 1.018 32 Y CA -1.329 56.315 58.100 -0.760 0.000 1.050 32 Y CB 1.790 40.015 38.460 -0.393 0.000 1.280 32 Y HN 0.576 nan 8.280 nan 0.000 0.474 33 I N -0.674 119.648 120.570 -0.413 0.000 3.102 33 I HA 0.886 5.056 4.170 0.000 0.000 0.310 33 I C -1.342 174.690 176.117 -0.142 0.000 1.246 33 I CA -1.529 59.588 61.300 -0.305 0.000 0.979 33 I CB 2.251 40.091 38.000 -0.268 0.000 1.267 33 I HN 0.390 nan 8.210 nan 0.000 0.451 34 V N 0.331 120.193 119.914 -0.087 0.000 2.815 34 V HA 0.964 5.084 4.120 0.000 0.000 0.314 34 V C 0.018 176.094 176.094 -0.030 0.000 1.064 34 V CA -0.457 61.807 62.300 -0.061 0.000 0.952 34 V CB 1.461 33.248 31.823 -0.059 0.000 1.020 34 V HN 1.117 nan 8.190 nan 0.000 0.439 35 A N 3.753 126.549 122.820 -0.040 0.000 2.664 35 A HA 0.717 5.037 4.320 0.000 0.000 0.338 35 A C -1.472 176.084 177.584 -0.047 0.000 1.280 35 A CA -1.358 50.660 52.037 -0.032 0.000 0.809 35 A CB 0.693 19.672 19.000 -0.035 0.000 1.114 35 A HN 0.756 nan 8.150 nan 0.000 0.479 36 P HA -0.115 nan 4.420 nan 0.000 0.223 36 P C 0.481 177.738 177.300 -0.072 0.000 1.151 36 P CA 1.094 64.160 63.100 -0.057 0.000 0.787 36 P CB 0.385 32.067 31.700 -0.030 0.000 0.788 37 E N -0.317 119.841 120.200 -0.070 0.000 2.444 37 E HA 0.131 4.481 4.350 0.000 0.000 0.191 37 E C -0.000 176.566 176.600 -0.057 0.000 1.041 37 E CA -0.299 56.060 56.400 -0.069 0.000 0.883 37 E CB 0.344 29.996 29.700 -0.079 0.000 1.024 37 E HN 0.064 nan 8.360 nan 0.000 0.470 38 V N 2.031 121.911 119.914 -0.056 0.000 2.555 38 V HA 0.072 4.192 4.120 0.000 0.000 0.286 38 V C 0.345 176.408 176.094 -0.051 0.000 1.044 38 V CA 0.422 62.694 62.300 -0.048 0.000 1.026 38 V CB 0.980 32.774 31.823 -0.048 0.000 0.981 38 V HN 0.149 nan 8.190 nan 0.000 0.480 39 E N 2.801 122.976 120.200 -0.041 0.000 2.359 39 E HA 0.755 5.105 4.350 0.000 0.000 0.266 39 E C -1.649 174.931 176.600 -0.033 0.000 0.920 39 E CA -0.801 55.575 56.400 -0.040 0.000 0.788 39 E CB 2.748 32.428 29.700 -0.034 0.000 1.279 39 E HN 0.386 nan 8.360 nan 0.000 0.438 40 V N 2.253 122.147 119.914 -0.033 0.000 2.555 40 V HA 0.203 4.324 4.120 0.000 0.000 0.283 40 V C -0.590 175.488 176.094 -0.027 0.000 1.020 40 V CA -0.697 61.586 62.300 -0.029 0.000 0.883 40 V CB 0.841 32.645 31.823 -0.033 0.000 1.030 40 V HN 0.890 nan 8.190 nan 0.000 0.448 41 N N 3.540 122.228 118.700 -0.021 0.000 2.783 41 N HA -0.205 4.536 4.740 0.000 0.000 0.247 41 N C 1.114 176.614 175.510 -0.016 0.000 1.089 41 N CA 0.545 53.585 53.050 -0.018 0.000 0.690 41 N CB -0.766 37.709 38.487 -0.021 0.000 0.991 41 N HN 1.442 nan 8.380 nan 0.000 0.552 42 G N -1.227 107.565 108.800 -0.013 0.000 2.189 42 G HA2 -0.374 3.586 3.960 0.000 0.000 0.267 42 G HA3 -0.374 3.586 3.960 0.000 0.000 0.267 42 G C 0.083 174.976 174.900 -0.012 0.000 0.975 42 G CA 1.196 46.291 45.100 -0.008 0.000 0.644 42 G HN 0.384 nan 8.290 nan 0.000 0.537 43 K N 0.593 120.979 120.400 -0.023 0.000 2.203 43 K HA 0.636 4.956 4.320 0.000 0.000 0.251 43 K C -2.474 174.099 176.600 -0.045 0.000 0.944 43 K CA -2.311 53.959 56.287 -0.029 0.000 0.829 43 K CB 1.540 34.020 32.500 -0.034 0.000 1.125 43 K HN -0.064 nan 8.250 nan 0.000 0.430 44 P HA 0.044 nan 4.420 nan 0.000 0.265 44 P C -0.948 176.310 177.300 -0.069 0.000 1.193 44 P CA 0.169 63.219 63.100 -0.084 0.000 0.765 44 P CB 0.708 32.337 31.700 -0.119 0.000 0.823 45 A N 3.057 125.832 122.820 -0.074 0.000 2.958 45 A HA 0.485 4.805 4.320 0.000 0.000 0.214 45 A C 0.717 178.254 177.584 -0.080 0.000 0.902 45 A CA -0.120 51.875 52.037 -0.070 0.000 1.136 45 A CB -0.433 18.534 19.000 -0.056 0.000 1.250 45 A HN 0.584 nan 8.150 nan 0.000 0.497 46 G N 0.241 108.985 108.800 -0.093 0.000 2.562 46 G HA2 0.399 4.359 3.960 0.000 0.000 0.233 46 G HA3 0.399 4.359 3.960 0.000 0.000 0.233 46 G C -0.128 174.708 174.900 -0.106 0.000 1.266 46 G CA 0.216 45.259 45.100 -0.096 0.000 0.852 46 G HN 0.590 nan 8.290 nan 0.000 0.581 47 E N -0.293 119.852 120.200 -0.092 0.000 2.336 47 E HA 0.535 4.885 4.350 0.000 0.000 0.267 47 E C -0.795 175.750 176.600 -0.091 0.000 0.906 47 E CA -0.785 55.559 56.400 -0.093 0.000 0.781 47 E CB 2.539 32.198 29.700 -0.068 0.000 1.261 47 E HN 0.336 nan 8.360 nan 0.000 0.436 48 I N 2.289 122.804 120.570 -0.091 0.000 2.406 48 I HA 0.307 4.477 4.170 0.000 0.000 0.290 48 I C -1.222 174.877 176.117 -0.029 0.000 0.999 48 I CA -0.751 60.505 61.300 -0.073 0.000 1.124 48 I CB 0.824 38.764 38.000 -0.100 0.000 1.289 48 I HN 0.174 nan 8.210 nan 0.000 0.441 49 L N 6.112 127.322 121.223 -0.022 0.000 2.354 49 L HA 0.596 4.936 4.340 0.000 0.000 0.269 49 L C -0.152 176.688 176.870 -0.050 0.000 1.005 49 L CA -0.550 54.274 54.840 -0.027 0.000 0.819 49 L CB 1.628 43.651 42.059 -0.060 0.000 1.311 49 L HN 0.500 nan 8.230 nan 0.000 0.423 50 R N 2.169 122.601 120.500 -0.113 0.000 2.460 50 R HA 0.711 5.051 4.340 0.000 0.000 0.303 50 R C -1.347 174.807 176.300 -0.244 0.000 0.968 50 R CA -0.589 55.284 56.100 -0.378 0.000 0.889 50 R CB 0.998 31.073 30.300 -0.375 0.000 1.123 50 R HN 0.515 nan 8.270 nan 0.000 0.455 51 I N 3.502 123.924 120.570 -0.247 0.000 2.406 51 I HA 0.162 4.332 4.170 0.000 0.000 0.290 51 I C -0.287 175.822 176.117 -0.013 0.000 0.999 51 I CA -0.662 60.606 61.300 -0.053 0.000 1.124 51 I CB 1.550 39.619 38.000 0.114 0.000 1.289 51 I HN 0.696 nan 8.210 nan 0.000 0.441 52 D N 6.654 127.051 120.400 -0.004 0.000 2.336 52 D HA 0.147 4.787 4.640 0.000 0.000 0.249 52 D C 1.067 177.395 176.300 0.046 0.000 1.213 52 D CA -0.193 53.813 54.000 0.011 0.000 0.870 52 D CB 1.232 42.035 40.800 0.004 0.000 1.076 52 D HN 0.449 nan 8.370 nan 0.000 0.483 53 L N 3.801 125.062 121.223 0.063 0.000 2.275 53 L HA -0.150 4.190 4.340 0.000 0.000 0.215 53 L C 2.321 179.235 176.870 0.074 0.000 1.119 53 L CA 0.801 55.692 54.840 0.086 0.000 0.790 53 L CB -0.104 42.015 42.059 0.099 0.000 0.919 53 L HN 0.331 nan 8.230 nan 0.000 0.443 54 K N -0.270 120.162 120.400 0.054 0.000 2.057 54 K HA -0.099 4.221 4.320 0.000 0.000 0.206 54 K C 1.982 178.602 176.600 0.033 0.000 1.050 54 K CA 1.902 58.215 56.287 0.042 0.000 0.935 54 K CB -0.237 32.283 32.500 0.033 0.000 0.715 54 K HN 0.408 nan 8.250 nan 0.000 0.439 55 T N -3.989 110.582 114.554 0.028 0.000 2.969 55 T HA 0.248 4.598 4.350 0.000 0.000 0.250 55 T C 1.436 176.147 174.700 0.017 0.000 1.021 55 T CA 0.381 62.492 62.100 0.019 0.000 1.003 55 T CB 0.796 69.672 68.868 0.012 0.000 1.040 55 T HN 0.329 nan 8.240 nan 0.000 0.492 56 G N 1.833 110.649 108.800 0.028 0.000 2.157 56 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 56 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 56 G C -0.075 174.834 174.900 0.015 0.000 0.979 56 G CA 0.004 45.120 45.100 0.028 0.000 0.650 56 G HN 0.652 nan 8.290 nan 0.000 0.529 57 K N 0.773 121.178 120.400 0.009 0.000 2.350 57 K HA 0.353 4.673 4.320 0.000 0.000 0.279 57 K C 0.486 177.081 176.600 -0.008 0.000 1.027 57 K CA 0.102 56.388 56.287 -0.001 0.000 0.969 57 K CB 0.688 33.187 32.500 -0.003 0.000 0.954 57 K HN 0.261 nan 8.250 nan 0.000 0.474 58 K N 1.468 121.860 120.400 -0.013 0.000 2.110 58 K HA 0.280 4.600 4.320 0.000 0.000 0.263 58 K C -0.533 176.051 176.600 -0.027 0.000 0.975 58 K CA -0.443 55.830 56.287 -0.024 0.000 0.895 58 K CB 1.625 34.112 32.500 -0.022 0.000 1.060 58 K HN 0.386 nan 8.250 nan 0.000 0.448 59 T N 1.179 115.712 114.554 -0.036 0.000 2.949 59 T HA 0.164 4.514 4.350 0.000 0.000 0.300 59 T C -0.664 174.023 174.700 -0.022 0.000 0.988 59 T CA -0.713 61.371 62.100 -0.027 0.000 0.993 59 T CB 1.194 70.047 68.868 -0.026 0.000 0.984 59 T HN 0.183 nan 8.240 nan 0.000 0.442 60 V N 5.704 125.608 119.914 -0.017 0.000 2.415 60 V HA 0.169 4.290 4.120 0.000 0.000 0.267 60 V C 1.574 177.666 176.094 -0.003 0.000 1.042 60 V CA 0.006 62.296 62.300 -0.017 0.000 1.000 60 V CB -0.187 31.622 31.823 -0.024 0.000 1.015 60 V HN 0.915 nan 8.190 nan 0.000 0.478 61 I N 1.611 122.188 120.570 0.012 0.000 3.645 61 I HA 0.354 4.524 4.170 0.000 0.000 0.300 61 I C 0.678 176.801 176.117 0.009 0.000 1.260 61 I CA 0.384 61.703 61.300 0.031 0.000 1.365 61 I CB 0.466 38.518 38.000 0.087 0.000 1.077 61 I HN 0.596 nan 8.210 nan 0.000 0.439 62 C N 1.222 120.504 119.300 -0.029 0.000 3.006 62 C HA 0.447 4.907 4.460 0.000 0.000 0.359 62 C C -0.973 173.936 174.990 -0.134 0.000 1.103 62 C CA -0.773 58.200 59.018 -0.075 0.000 1.286 62 C CB 1.576 29.252 27.740 -0.107 0.000 1.694 62 C HN 0.416 nan 8.230 nan 0.000 0.511 63 K N 5.690 125.999 120.400 -0.151 0.000 2.624 63 K HA 0.391 4.711 4.320 0.000 0.000 0.200 63 K C -2.311 174.130 176.600 -0.266 0.000 1.036 63 K CA -1.151 55.038 56.287 -0.164 0.000 1.029 63 K CB 1.068 33.516 32.500 -0.087 0.000 1.317 63 K HN 0.646 nan 8.250 nan 0.000 0.555 64 P HA -0.052 nan 4.420 nan 0.000 0.264 64 P C -1.162 175.954 177.300 -0.306 0.000 1.193 64 P CA 0.229 62.853 63.100 -0.794 0.000 0.763 64 P CB 0.806 32.001 31.700 -0.842 0.000 0.810 65 E N 1.663 121.823 120.200 -0.068 0.000 2.347 65 E HA 0.493 4.843 4.350 0.000 0.000 0.285 65 E C -1.821 174.925 176.600 0.242 0.000 0.925 65 E CA -1.051 55.401 56.400 0.086 0.000 0.779 65 E CB 1.141 30.871 29.700 0.050 0.000 1.233 65 E HN 0.035 nan 8.360 nan 0.000 0.414 66 V N 3.647 123.680 119.914 0.198 0.000 2.407 66 V HA 0.401 4.521 4.120 0.000 0.000 0.291 66 V C -0.264 175.946 176.094 0.193 0.000 1.018 66 V CA -1.083 61.330 62.300 0.188 0.000 0.842 66 V CB 1.132 33.052 31.823 0.163 0.000 0.996 66 V HN 0.858 nan 8.190 nan 0.000 0.426 67 N N 4.139 122.916 118.700 0.129 0.000 2.727 67 N HA -0.219 4.521 4.740 0.000 0.000 0.249 67 N C 1.187 176.723 175.510 0.043 0.000 1.048 67 N CA 1.416 54.534 53.050 0.114 0.000 0.714 67 N CB -1.060 37.533 38.487 0.178 0.000 0.959 67 N HN 1.552 nan 8.380 nan 0.000 0.544 68 G N -1.960 106.825 108.800 -0.025 0.000 2.179 68 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 68 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 68 G C -0.274 174.453 174.900 -0.287 0.000 0.977 68 G CA 0.501 45.496 45.100 -0.175 0.000 0.641 68 G HN 0.471 nan 8.290 nan 0.000 0.533 69 Y N 1.546 121.846 120.300 0.000 0.000 2.385 69 Y HA 0.546 5.096 4.550 0.000 0.000 0.341 69 Y C 1.258 177.142 175.900 -0.026 0.000 0.965 69 Y CA -0.186 57.906 58.100 -0.013 0.000 1.180 69 Y CB 1.350 39.806 38.460 -0.008 0.000 1.139 69 Y HN 0.298 nan 8.280 nan 0.000 0.502 70 G N 1.520 110.359 108.800 0.065 0.000 2.569 70 G HA2 0.433 4.393 3.960 0.000 0.000 0.249 70 G HA3 0.433 4.393 3.960 0.000 0.000 0.249 70 G C 0.289 175.174 174.900 -0.024 0.000 1.216 70 G CA -0.173 44.925 45.100 -0.004 0.000 0.845 70 G HN 0.817 nan 8.290 nan 0.000 0.568 71 G N -1.174 107.577 108.800 -0.082 0.000 2.488 71 G HA2 0.533 4.493 3.960 0.000 0.000 0.318 71 G HA3 0.533 4.493 3.960 0.000 0.000 0.318 71 G C -0.359 174.468 174.900 -0.122 0.000 1.188 71 G CA -0.797 44.241 45.100 -0.104 0.000 0.944 71 G HN 0.585 nan 8.290 nan 0.000 0.495 72 I N 2.126 122.623 120.570 -0.121 0.000 2.833 72 I HA 0.210 4.380 4.170 0.000 0.000 0.286 72 I C -2.240 173.828 176.117 -0.081 0.000 1.287 72 I CA -1.649 59.581 61.300 -0.117 0.000 1.046 72 I CB 1.872 39.774 38.000 -0.163 0.000 1.612 72 I HN 0.221 nan 8.210 nan 0.000 0.585 73 P HA 0.066 nan 4.420 nan 0.000 0.267 73 P C 0.263 177.537 177.300 -0.043 0.000 1.209 73 P CA 0.292 63.343 63.100 -0.081 0.000 0.763 73 P CB 2.117 33.749 31.700 -0.113 0.000 0.816 74 A N 3.248 126.055 122.820 -0.021 0.000 2.242 74 A HA 0.537 4.857 4.320 0.000 0.000 0.205 74 A C 0.870 178.468 177.584 0.023 0.000 1.353 74 A CA 0.600 52.648 52.037 0.018 0.000 1.005 74 A CB 0.202 19.230 19.000 0.047 0.000 1.127 74 A HN 0.605 nan 8.150 nan 0.000 0.498 75 G N -1.222 107.579 108.800 0.000 0.000 2.659 75 G HA2 0.513 4.474 3.960 0.000 0.000 0.296 75 G HA3 0.513 4.474 3.960 0.000 0.000 0.296 75 G C -1.104 173.789 174.900 -0.012 0.000 1.369 75 G CA -0.277 44.827 45.100 0.006 0.000 0.937 75 G HN 0.395 nan 8.290 nan 0.000 0.485 76 C N 0.197 119.490 119.300 -0.011 0.000 2.994 76 C HA 0.894 5.354 4.460 0.000 0.000 0.304 76 C C -0.877 174.143 174.990 0.051 0.000 1.273 76 C CA -0.952 58.063 59.018 -0.004 0.000 1.537 76 C CB 2.133 29.833 27.740 -0.066 0.000 2.001 76 C HN 0.701 nan 8.230 nan 0.000 0.471 77 Q N 0.400 120.284 119.800 0.140 0.000 2.340 77 Q HA 0.365 4.705 4.340 0.000 0.000 0.276 77 Q C -0.973 175.280 176.000 0.421 0.000 1.048 77 Q CA -0.205 55.771 55.803 0.288 0.000 0.832 77 Q CB 2.103 30.976 28.738 0.224 0.000 1.373 77 Q HN 0.983 nan 8.270 nan 0.000 0.409 78 c N 1.761 120.626 118.600 0.442 0.000 2.463 78 c HA 0.475 5.045 4.570 0.000 0.000 0.380 78 c C 0.107 174.447 174.090 0.417 0.000 1.264 78 c CA -0.080 56.470 56.329 0.368 0.000 2.161 78 c CB 0.340 43.029 42.510 0.298 0.000 2.515 78 c HN 0.768 nan 8.230 nan 0.000 0.565 79 D N 2.342 122.947 120.400 0.342 0.000 2.210 79 D HA 0.290 4.930 4.640 0.000 0.000 0.249 79 D C 0.986 177.275 176.300 -0.017 0.000 1.062 79 D CA -0.271 53.856 54.000 0.210 0.000 0.891 79 D CB 0.967 42.028 40.800 0.433 0.000 1.186 79 D HN 0.697 nan 8.370 nan 0.000 0.432 80 R N 1.900 122.229 120.500 -0.284 0.000 2.057 80 R HA -0.036 4.304 4.340 0.000 0.000 0.224 80 R C 0.313 176.501 176.300 -0.187 0.000 1.136 80 R CA 0.777 56.625 56.100 -0.419 0.000 0.968 80 R CB 0.086 29.774 30.300 -1.020 0.000 0.863 80 R HN 0.487 nan 8.270 nan 0.000 0.433 81 D N 0.370 120.704 120.400 -0.110 0.000 2.358 81 D HA 0.105 4.745 4.640 0.000 0.000 0.241 81 D C -0.413 175.906 176.300 0.032 0.000 1.094 81 D CA 0.685 54.670 54.000 -0.024 0.000 0.907 81 D CB 0.653 41.459 40.800 0.010 0.000 0.893 81 D HN 0.330 nan 8.370 nan 0.000 0.528 82 A N 0.314 123.159 122.820 0.041 0.000 2.586 82 A HA 0.162 4.482 4.320 0.000 0.000 0.298 82 A C -0.897 176.726 177.584 0.065 0.000 1.013 82 A CA -0.794 51.279 52.037 0.059 0.000 0.707 82 A CB 0.402 19.448 19.000 0.077 0.000 1.276 82 A HN 0.028 nan 8.150 nan 0.000 0.414 83 N N 1.513 120.245 118.700 0.054 0.000 2.895 83 N HA 0.198 4.938 4.740 0.000 0.000 0.277 83 N C -0.189 175.342 175.510 0.035 0.000 1.185 83 N CA 0.234 53.318 53.050 0.057 0.000 1.106 83 N CB 0.019 38.544 38.487 0.063 0.000 1.422 83 N HN 0.681 nan 8.380 nan 0.000 0.521 84 Q N 1.798 121.627 119.800 0.048 0.000 2.456 84 Q HA 0.504 4.844 4.340 0.000 0.000 0.283 84 Q C -1.411 174.604 176.000 0.025 0.000 1.084 84 Q CA -0.961 54.837 55.803 -0.009 0.000 0.801 84 Q CB 1.664 30.385 28.738 -0.028 0.000 1.434 84 Q HN 0.196 nan 8.270 nan 0.000 0.419 85 L N 1.399 122.570 121.223 -0.087 0.000 2.334 85 L HA 0.573 4.913 4.340 0.000 0.000 0.276 85 L C -1.045 175.779 176.870 -0.077 0.000 1.014 85 L CA -0.844 53.981 54.840 -0.024 0.000 0.815 85 L CB 1.183 43.127 42.059 -0.191 0.000 1.268 85 L HN 0.586 nan 8.230 nan 0.000 0.428 86 F N 1.950 121.929 119.950 0.048 0.000 2.415 86 F HA 0.493 5.020 4.527 0.000 0.000 0.348 86 F C 0.023 175.784 175.800 -0.064 0.000 1.119 86 F CA -0.538 57.460 58.000 -0.003 0.000 1.069 86 F CB 1.780 40.783 39.000 0.006 0.000 1.124 86 F HN -0.024 nan 8.300 nan 0.000 0.472 87 V N 3.466 123.379 119.914 -0.002 0.000 2.444 87 V HA 0.632 4.753 4.120 0.000 0.000 0.294 87 V C -0.151 175.911 176.094 -0.054 0.000 1.022 87 V CA -1.208 61.067 62.300 -0.042 0.000 0.850 87 V CB 1.455 33.220 31.823 -0.097 0.000 0.992 87 V HN 0.866 nan 8.190 nan 0.000 0.426 88 A N 3.411 126.205 122.820 -0.044 0.000 2.404 88 A HA 0.511 4.831 4.320 0.000 0.000 0.273 88 A C -0.158 177.394 177.584 -0.053 0.000 1.144 88 A CA -0.058 51.947 52.037 -0.053 0.000 0.806 88 A CB 0.136 19.113 19.000 -0.037 0.000 1.080 88 A HN 0.819 nan 8.150 nan 0.000 0.509 89 D N 3.235 123.597 120.400 -0.063 0.000 2.502 89 D HA 0.283 4.924 4.640 0.000 0.000 0.249 89 D C 0.828 177.110 176.300 -0.030 0.000 1.092 89 D CA -0.535 53.430 54.000 -0.058 0.000 0.839 89 D CB 1.103 41.854 40.800 -0.082 0.000 1.264 89 D HN 0.385 nan 8.370 nan 0.000 0.511 90 M N 2.539 122.138 119.600 -0.001 0.000 2.358 90 M HA -0.084 4.396 4.480 0.000 0.000 0.264 90 M C 1.432 177.793 176.300 0.101 0.000 1.064 90 M CA 1.136 56.483 55.300 0.079 0.000 1.093 90 M CB -0.259 32.433 32.600 0.153 0.000 1.401 90 M HN 0.326 nan 8.290 nan 0.000 0.440 91 R N -0.609 119.891 120.500 -0.000 0.000 2.221 91 R HA 0.282 4.622 4.340 0.000 0.000 0.195 91 R C 1.859 178.146 176.300 -0.021 0.000 0.956 91 R CA 0.553 56.650 56.100 -0.004 0.000 1.064 91 R CB -0.046 30.213 30.300 -0.069 0.000 1.049 91 R HN 0.366 nan 8.270 nan 0.000 0.534 92 L N -0.407 120.794 121.223 -0.037 0.000 2.640 92 L HA 0.271 4.611 4.340 0.000 0.000 0.230 92 L C 1.175 178.008 176.870 -0.062 0.000 1.123 92 L CA 0.394 55.210 54.840 -0.039 0.000 0.900 92 L CB 0.204 42.249 42.059 -0.023 0.000 1.146 92 L HN 0.322 nan 8.230 nan 0.000 0.484 93 G N 1.173 109.928 108.800 -0.075 0.000 2.742 93 G HA2 -0.295 3.665 3.960 0.000 0.000 0.255 93 G HA3 -0.295 3.665 3.960 0.000 0.000 0.255 93 G C -0.767 174.049 174.900 -0.140 0.000 1.322 93 G CA -0.039 44.986 45.100 -0.124 0.000 0.967 93 G HN 0.010 nan 8.290 nan 0.000 0.556 94 L N 1.385 122.501 121.223 -0.179 0.000 2.313 94 L HA 0.847 5.187 4.340 0.000 0.000 0.283 94 L C -0.219 176.559 176.870 -0.153 0.000 1.013 94 L CA -0.651 54.080 54.840 -0.182 0.000 0.816 94 L CB 1.222 43.110 42.059 -0.286 0.000 1.236 94 L HN 0.611 nan 8.230 nan 0.000 0.419 95 L N 5.201 126.351 121.223 -0.123 0.000 2.341 95 L HA 0.727 5.067 4.340 0.000 0.000 0.267 95 L C -0.933 175.800 176.870 -0.229 0.000 1.009 95 L CA -1.152 53.624 54.840 -0.107 0.000 0.819 95 L CB 2.182 44.213 42.059 -0.046 0.000 1.323 95 L HN 0.224 nan 8.230 nan 0.000 0.425 96 V N 2.503 122.256 119.914 -0.268 0.000 2.409 96 V HA 0.447 4.567 4.120 0.000 0.000 0.291 96 V C -0.278 175.686 176.094 -0.216 0.000 1.020 96 V CA -0.584 61.423 62.300 -0.488 0.000 0.848 96 V CB 2.034 33.504 31.823 -0.588 0.000 0.990 96 V HN 0.431 nan 8.190 nan 0.000 0.430 97 V N 4.815 124.606 119.914 -0.205 0.000 2.448 97 V HA 0.472 4.592 4.120 0.000 0.000 0.295 97 V C -0.194 175.832 176.094 -0.114 0.000 1.025 97 V CA -0.808 61.435 62.300 -0.094 0.000 0.859 97 V CB 1.795 33.551 31.823 -0.111 0.000 0.988 97 V HN 0.777 nan 8.190 nan 0.000 0.431 98 Q N 1.627 121.393 119.800 -0.056 0.000 2.312 98 Q HA 0.249 4.589 4.340 0.000 0.000 0.236 98 Q C 1.469 177.445 176.000 -0.040 0.000 0.965 98 Q CA 0.192 55.967 55.803 -0.046 0.000 0.894 98 Q CB 1.213 29.940 28.738 -0.018 0.000 1.225 98 Q HN 0.984 nan 8.270 nan 0.000 0.478 99 T N -2.486 112.056 114.554 -0.020 0.000 3.007 99 T HA -0.142 4.209 4.350 0.000 0.000 0.270 99 T C 0.773 175.512 174.700 0.065 0.000 1.107 99 T CA 1.336 63.456 62.100 0.032 0.000 1.118 99 T CB -0.046 68.877 68.868 0.092 0.000 0.889 99 T HN 0.604 nan 8.240 nan 0.000 0.506 100 D N 0.701 121.126 120.400 0.041 0.000 2.340 100 D HA 0.206 4.846 4.640 0.000 0.000 0.220 100 D C 1.671 177.997 176.300 0.043 0.000 1.039 100 D CA 0.655 54.680 54.000 0.042 0.000 0.866 100 D CB -0.574 40.244 40.800 0.030 0.000 0.913 100 D HN 0.600 nan 8.370 nan 0.000 0.523 101 G N 0.325 109.151 108.800 0.044 0.000 2.213 101 G HA2 -0.245 3.715 3.960 0.000 0.000 0.226 101 G HA3 -0.245 3.715 3.960 0.000 0.000 0.226 101 G C 0.480 175.446 174.900 0.109 0.000 0.992 101 G CA 0.258 45.393 45.100 0.058 0.000 0.632 101 G HN 0.739 nan 8.290 nan 0.000 0.511 102 T N 0.017 114.620 114.554 0.082 0.000 2.907 102 T HA 0.664 5.014 4.350 0.000 0.000 0.298 102 T C -0.054 174.722 174.700 0.126 0.000 1.017 102 T CA 0.246 62.395 62.100 0.081 0.000 1.118 102 T CB 1.416 70.281 68.868 -0.005 0.000 0.948 102 T HN 1.540 nan 8.240 nan 0.000 0.531 103 F N -0.835 119.071 119.950 -0.074 0.000 2.650 103 F HA 0.880 5.407 4.527 0.000 0.000 0.320 103 F C -0.787 174.957 175.800 -0.093 0.000 1.091 103 F CA -1.529 56.411 58.000 -0.100 0.000 0.962 103 F CB 1.778 40.716 39.000 -0.103 0.000 1.363 103 F HN 0.779 nan 8.300 nan 0.000 0.482 104 E N 0.795 120.914 120.200 -0.135 0.000 2.343 104 E HA 0.215 4.565 4.350 0.000 0.000 0.278 104 E C -1.808 174.760 176.600 -0.054 0.000 0.910 104 E CA -0.719 55.548 56.400 -0.221 0.000 0.757 104 E CB 2.260 31.855 29.700 -0.175 0.000 1.218 104 E HN 0.846 nan 8.360 nan 0.000 0.435 105 E N 4.586 124.754 120.200 -0.054 0.000 2.316 105 E HA 0.078 4.428 4.350 0.000 0.000 0.275 105 E C 0.841 177.391 176.600 -0.084 0.000 1.029 105 E CA -0.360 56.024 56.400 -0.026 0.000 0.871 105 E CB 0.671 30.366 29.700 -0.009 0.000 1.022 105 E HN 0.506 nan 8.360 nan 0.000 0.418 106 I N 2.643 123.135 120.570 -0.131 0.000 2.333 106 I HA 0.041 4.211 4.170 0.000 0.000 0.246 106 I C 0.829 176.869 176.117 -0.129 0.000 1.106 106 I CA 1.033 62.229 61.300 -0.173 0.000 1.411 106 I CB -0.791 36.990 38.000 -0.365 0.000 1.082 106 I HN 0.525 nan 8.210 nan 0.000 0.420 107 A N -0.135 122.601 122.820 -0.140 0.000 2.594 107 A HA 0.485 4.805 4.320 0.000 0.000 0.296 107 A C 0.308 177.831 177.584 -0.102 0.000 1.061 107 A CA -0.562 51.415 52.037 -0.100 0.000 0.689 107 A CB 1.127 20.070 19.000 -0.097 0.000 1.280 107 A HN 0.086 nan 8.150 nan 0.000 0.406 108 K N 0.074 120.432 120.400 -0.070 0.000 2.360 108 K HA 0.213 4.533 4.320 0.000 0.000 0.196 108 K C -0.188 176.378 176.600 -0.057 0.000 1.049 108 K CA 0.708 56.956 56.287 -0.065 0.000 1.049 108 K CB 0.456 32.928 32.500 -0.048 0.000 0.881 108 K HN 0.568 nan 8.250 nan 0.000 0.542 109 K N 1.292 121.664 120.400 -0.047 0.000 2.527 109 K HA 0.101 4.421 4.320 0.000 0.000 0.260 109 K C -1.447 175.146 176.600 -0.011 0.000 0.937 109 K CA -0.817 55.456 56.287 -0.022 0.000 0.826 109 K CB 1.960 34.455 32.500 -0.009 0.000 1.359 109 K HN -0.039 nan 8.250 nan 0.000 0.434 110 D N -0.363 120.054 120.400 0.028 0.000 2.478 110 D HA 0.011 4.651 4.640 0.000 0.000 0.274 110 D C 1.037 177.370 176.300 0.055 0.000 1.234 110 D CA -0.414 53.626 54.000 0.067 0.000 1.069 110 D CB 0.326 41.239 40.800 0.189 0.000 1.113 110 D HN 0.382 nan 8.370 nan 0.000 0.571 111 S N -1.387 114.350 115.700 0.062 0.000 2.442 111 S HA -0.171 4.299 4.470 0.000 0.000 0.236 111 S C 1.128 175.743 174.600 0.026 0.000 1.007 111 S CA 0.658 58.879 58.200 0.036 0.000 0.965 111 S CB -0.439 62.776 63.200 0.026 0.000 0.773 111 S HN 0.474 nan 8.310 nan 0.000 0.504 112 E N 0.832 121.052 120.200 0.032 0.000 2.465 112 E HA 0.229 4.579 4.350 0.000 0.000 0.191 112 E C 1.372 177.982 176.600 0.017 0.000 1.053 112 E CA 0.478 56.890 56.400 0.020 0.000 0.869 112 E CB -0.106 29.605 29.700 0.018 0.000 0.977 112 E HN 0.708 nan 8.360 nan 0.000 0.483 113 G N 2.691 111.503 108.800 0.020 0.000 2.162 113 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 113 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 113 G C 0.383 175.290 174.900 0.012 0.000 0.976 113 G CA 0.718 45.825 45.100 0.013 0.000 0.655 113 G HN 0.404 nan 8.290 nan 0.000 0.533 114 R N -0.591 119.923 120.500 0.023 0.000 2.500 114 R HA 0.756 5.097 4.340 0.000 0.000 0.277 114 R C 0.291 176.606 176.300 0.025 0.000 1.026 114 R CA -1.009 55.104 56.100 0.021 0.000 1.058 114 R CB 0.908 31.224 30.300 0.027 0.000 1.078 114 R HN 0.067 nan 8.270 nan 0.000 0.509 115 R N 1.479 121.983 120.500 0.008 0.000 2.583 115 R HA -0.056 4.284 4.340 0.000 0.000 0.274 115 R C 0.181 176.492 176.300 0.018 0.000 0.998 115 R CA 0.057 56.155 56.100 -0.003 0.000 1.081 115 R CB 0.095 30.383 30.300 -0.021 0.000 0.940 115 R HN 0.580 nan 8.270 nan 0.000 0.413 116 M N 2.164 121.754 119.600 -0.018 0.000 2.252 116 M HA 0.006 4.486 4.480 0.000 0.000 0.333 116 M C -0.255 176.041 176.300 -0.008 0.000 1.111 116 M CA 1.006 56.274 55.300 -0.053 0.000 1.140 116 M CB 0.623 33.134 32.600 -0.148 0.000 1.538 116 M HN 0.465 nan 8.290 nan 0.000 0.448 117 Q N 1.615 121.446 119.800 0.052 0.000 2.215 117 Q HA 0.588 4.928 4.340 0.000 0.000 0.256 117 Q C -0.080 175.938 176.000 0.029 0.000 0.972 117 Q CA -0.606 55.255 55.803 0.096 0.000 0.889 117 Q CB 1.318 30.194 28.738 0.230 0.000 1.281 117 Q HN 0.963 nan 8.270 nan 0.000 0.456 118 G N 0.418 109.248 108.800 0.049 0.000 2.398 118 G HA2 0.219 4.180 3.960 0.000 0.000 0.246 118 G HA3 0.219 4.180 3.960 0.000 0.000 0.246 118 G C -0.456 174.449 174.900 0.009 0.000 1.289 118 G CA -0.287 44.835 45.100 0.038 0.000 0.869 118 G HN 0.570 nan 8.290 nan 0.000 0.543 119 C N 1.717 121.003 119.300 -0.024 0.000 2.399 119 C HA 0.509 4.970 4.460 0.000 0.000 0.348 119 C C 1.235 176.203 174.990 -0.036 0.000 1.183 119 C CA -0.511 58.484 59.018 -0.039 0.000 2.023 119 C CB 2.109 29.808 27.740 -0.068 0.000 2.361 119 C HN 0.945 nan 8.230 nan 0.000 0.521 120 D N -0.519 119.853 120.400 -0.046 0.000 2.929 120 D HA 0.100 4.740 4.640 0.000 0.000 0.291 120 D C -0.256 176.046 176.300 0.003 0.000 1.086 120 D CA 0.812 54.802 54.000 -0.018 0.000 0.971 120 D CB 0.566 41.340 40.800 -0.043 0.000 1.275 120 D HN 0.649 nan 8.370 nan 0.000 0.469 121 D N -1.012 119.384 120.400 -0.006 0.000 2.579 121 D HA 0.411 5.051 4.640 0.000 0.000 0.257 121 D C -0.952 175.345 176.300 -0.005 0.000 1.176 121 D CA -0.337 53.668 54.000 0.009 0.000 0.914 121 D CB 2.279 43.098 40.800 0.032 0.000 1.431 121 D HN 0.293 nan 8.370 nan 0.000 0.454 122 C N -0.275 119.025 119.300 -0.000 0.000 3.288 122 C HA 1.041 5.501 4.460 0.000 0.000 0.318 122 C C -1.280 173.709 174.990 -0.001 0.000 1.356 122 C CA -0.865 58.135 59.018 -0.030 0.000 1.359 122 C CB 0.797 28.469 27.740 -0.113 0.000 1.688 122 C HN 0.723 nan 8.230 nan 0.000 0.467 123 A N 0.788 123.605 122.820 -0.006 0.000 2.465 123 A HA 0.750 5.070 4.320 0.000 0.000 0.292 123 A C -1.346 176.306 177.584 0.114 0.000 1.041 123 A CA -0.187 51.904 52.037 0.090 0.000 0.718 123 A CB 0.574 19.653 19.000 0.131 0.000 1.266 123 A HN 0.787 nan 8.150 nan 0.000 0.403 124 F N 1.954 122.005 119.950 0.168 0.000 2.399 124 F HA 0.414 4.941 4.527 0.000 0.000 0.342 124 F C 0.886 176.781 175.800 0.158 0.000 1.106 124 F CA 0.110 58.152 58.000 0.071 0.000 1.196 124 F CB 1.297 40.276 39.000 -0.034 0.000 1.163 124 F HN 0.736 nan 8.300 nan 0.000 0.547 125 D N 0.715 121.354 120.400 0.398 0.000 2.387 125 D HA 0.110 4.750 4.640 0.000 0.000 0.255 125 D C 0.282 176.771 176.300 0.315 0.000 1.081 125 D CA -0.416 53.823 54.000 0.398 0.000 0.994 125 D CB 0.265 41.317 40.800 0.420 0.000 1.127 125 D HN 0.354 nan 8.370 nan 0.000 0.513 126 Y N -0.519 119.973 120.300 0.320 0.000 2.639 126 Y HA -0.005 4.545 4.550 0.000 0.000 0.297 126 Y C 1.382 177.345 175.900 0.105 0.000 1.151 126 Y CA 0.549 58.704 58.100 0.092 0.000 1.335 126 Y CB -0.598 37.766 38.460 -0.162 0.000 0.994 126 Y HN 0.536 nan 8.280 nan 0.000 0.548 127 E N -1.302 119.028 120.200 0.217 0.000 2.479 127 E HA 0.183 4.533 4.350 0.000 0.000 0.193 127 E C 1.619 178.189 176.600 -0.050 0.000 1.049 127 E CA 0.493 56.957 56.400 0.106 0.000 0.870 127 E CB 0.094 29.861 29.700 0.112 0.000 0.944 127 E HN 0.455 nan 8.360 nan 0.000 0.492 128 G N 1.848 110.450 108.800 -0.329 0.000 2.157 128 G HA2 -0.205 3.755 3.960 0.000 0.000 0.239 128 G HA3 -0.205 3.755 3.960 0.000 0.000 0.239 128 G C -0.051 174.707 174.900 -0.237 0.000 0.982 128 G CA -0.376 44.321 45.100 -0.673 0.000 0.650 128 G HN 0.146 nan 8.290 nan 0.000 0.527 129 N N 0.119 118.755 118.700 -0.106 0.000 2.499 129 N HA 0.477 5.218 4.740 0.000 0.000 0.281 129 N C -0.488 174.906 175.510 -0.193 0.000 1.098 129 N CA -0.205 52.724 53.050 -0.202 0.000 0.979 129 N CB 1.980 40.289 38.487 -0.297 0.000 1.121 129 N HN 0.255 nan 8.380 nan 0.000 0.466 130 L N 3.039 124.032 121.223 -0.382 0.000 2.272 130 L HA 0.441 4.781 4.340 0.000 0.000 0.289 130 L C -1.362 175.233 176.870 -0.460 0.000 1.032 130 L CA -0.615 53.914 54.840 -0.518 0.000 0.810 130 L CB 0.390 42.014 42.059 -0.725 0.000 1.205 130 L HN 0.430 nan 8.230 nan 0.000 0.422 131 W N 6.578 127.768 121.300 -0.183 0.000 2.361 131 W HA 0.662 5.322 4.660 0.000 0.000 0.309 131 W C -0.487 175.961 176.519 -0.119 0.000 1.122 131 W CA -0.263 57.010 57.345 -0.119 0.000 1.208 131 W CB 0.827 30.218 29.460 -0.116 0.000 1.246 131 W HN 0.273 nan 8.180 nan 0.000 0.490 132 I N 2.806 123.439 120.570 0.106 0.000 2.608 132 I HA 0.425 4.595 4.170 0.000 0.000 0.295 132 I C 0.179 176.331 176.117 0.059 0.000 1.049 132 I CA -1.118 60.213 61.300 0.052 0.000 1.063 132 I CB 2.199 40.209 38.000 0.017 0.000 1.248 132 I HN 0.323 nan 8.210 nan 0.000 0.424 133 T N 1.709 116.260 114.554 -0.005 0.000 2.867 133 T HA 0.799 5.149 4.350 0.000 0.000 0.282 133 T C -0.293 174.382 174.700 -0.043 0.000 1.000 133 T CA -0.766 61.291 62.100 -0.073 0.000 1.042 133 T CB 1.774 70.565 68.868 -0.129 0.000 0.973 133 T HN 0.737 nan 8.240 nan 0.000 0.465 134 A N 4.419 127.206 122.820 -0.054 0.000 2.763 134 A HA 0.602 4.922 4.320 0.000 0.000 0.325 134 A C -1.915 175.581 177.584 -0.146 0.000 1.209 134 A CA -1.512 50.518 52.037 -0.012 0.000 0.764 134 A CB 1.013 20.168 19.000 0.258 0.000 1.120 134 A HN 0.675 nan 8.150 nan 0.000 0.463 135 P HA 0.096 nan 4.420 nan 0.000 0.235 135 P C 0.770 177.799 177.300 -0.451 0.000 1.177 135 P CA 0.931 63.638 63.100 -0.655 0.000 0.785 135 P CB 0.394 31.172 31.700 -1.536 0.000 0.885 136 A N 0.348 123.057 122.820 -0.186 0.000 2.246 136 A HA 0.598 4.918 4.320 0.000 0.000 0.291 136 A C 0.986 178.701 177.584 0.218 0.000 1.103 136 A CA -0.038 51.997 52.037 -0.003 0.000 0.844 136 A CB -0.293 18.750 19.000 0.072 0.000 1.136 136 A HN 0.184 nan 8.150 nan 0.000 0.500 137 G N -1.003 107.912 108.800 0.192 0.000 2.531 137 G HA2 0.463 4.423 3.960 0.000 0.000 0.253 137 G HA3 0.463 4.423 3.960 0.000 0.000 0.253 137 G C -0.249 174.667 174.900 0.027 0.000 1.439 137 G CA -0.569 44.571 45.100 0.067 0.000 1.056 137 G HN 0.815 nan 8.290 nan 0.000 0.555 138 E N -0.681 119.496 120.200 -0.039 0.000 2.437 138 E HA 0.217 4.567 4.350 0.000 0.000 0.263 138 E C 0.810 177.404 176.600 -0.010 0.000 1.030 138 E CA -0.255 56.131 56.400 -0.024 0.000 0.934 138 E CB 0.919 30.586 29.700 -0.056 0.000 0.943 138 E HN 0.399 nan 8.360 nan 0.000 0.444 139 V N -0.098 119.802 119.914 -0.024 0.000 3.319 139 V HA 0.377 4.497 4.120 0.000 0.000 0.303 139 V C 0.550 176.587 176.094 -0.095 0.000 1.094 139 V CA -0.621 61.658 62.300 -0.035 0.000 1.106 139 V CB 0.546 32.335 31.823 -0.057 0.000 1.099 139 V HN 0.770 nan 8.190 nan 0.000 0.476 140 A N 2.588 125.323 122.820 -0.141 0.000 2.547 140 A HA 0.336 4.656 4.320 0.000 0.000 0.233 140 A C -0.637 176.720 177.584 -0.379 0.000 1.067 140 A CA -0.071 51.753 52.037 -0.355 0.000 0.763 140 A CB -0.664 18.086 19.000 -0.417 0.000 1.007 140 A HN 0.959 nan 8.150 nan 0.000 0.506 141 P HA 0.149 nan 4.420 nan 0.000 0.253 141 P C 0.401 177.484 177.300 -0.361 0.000 1.260 141 P CA 0.769 63.360 63.100 -0.848 0.000 0.800 141 P CB -0.285 31.052 31.700 -0.605 0.000 1.162 142 A N 0.579 123.272 122.820 -0.212 0.000 2.425 142 A HA 0.091 4.411 4.320 0.000 0.000 0.242 142 A C 0.357 177.914 177.584 -0.045 0.000 1.077 142 A CA -0.125 51.852 52.037 -0.101 0.000 0.781 142 A CB -0.195 18.756 19.000 -0.081 0.000 1.020 142 A HN 0.055 nan 8.150 nan 0.000 0.494 143 D N 0.160 120.556 120.400 -0.008 0.000 2.455 143 D HA 0.061 4.701 4.640 0.000 0.000 0.241 143 D C -0.464 175.885 176.300 0.081 0.000 1.138 143 D CA 0.845 54.873 54.000 0.047 0.000 0.877 143 D CB 0.361 41.178 40.800 0.029 0.000 1.187 143 D HN 0.458 nan 8.370 nan 0.000 0.451 144 Y N 2.451 122.755 120.300 0.006 0.000 2.496 144 Y HA 0.139 4.689 4.550 0.000 0.000 0.334 144 Y C 0.309 176.238 175.900 0.050 0.000 1.080 144 Y CA -0.128 57.987 58.100 0.024 0.000 1.355 144 Y CB 0.174 38.656 38.460 0.036 0.000 1.193 144 Y HN 0.211 nan 8.280 nan 0.000 0.523 145 T N 5.309 119.566 114.554 -0.495 0.000 2.883 145 T HA 0.786 5.136 4.350 0.000 0.000 0.301 145 T C -1.103 173.396 174.700 -0.336 0.000 1.158 145 T CA -1.362 60.535 62.100 -0.339 0.000 1.007 145 T CB 2.071 70.876 68.868 -0.105 0.000 1.186 145 T HN 0.782 nan 8.240 nan 0.000 0.499 146 R N -0.328 120.129 120.500 -0.071 0.000 2.673 146 R HA 0.640 4.980 4.340 0.000 0.000 0.281 146 R C -0.243 176.042 176.300 -0.026 0.000 0.991 146 R CA -0.868 55.221 56.100 -0.018 0.000 0.896 146 R CB 1.474 31.801 30.300 0.045 0.000 1.201 146 R HN 0.700 nan 8.270 nan 0.000 0.457 147 S N 2.722 118.132 115.700 -0.483 0.000 2.930 147 S HA 0.042 4.512 4.470 0.000 0.000 0.257 147 S C 1.004 175.526 174.600 -0.130 0.000 1.208 147 S CA -0.518 57.204 58.200 -0.797 0.000 1.233 147 S CB -0.056 62.381 63.200 -1.272 0.000 0.900 147 S HN 0.593 nan 8.310 nan 0.000 0.472 148 M N 1.105 120.754 119.600 0.081 0.000 2.254 148 M HA -0.007 4.473 4.480 0.000 0.000 0.265 148 M C 1.995 178.304 176.300 0.015 0.000 1.066 148 M CA 1.591 56.938 55.300 0.077 0.000 1.123 148 M CB -0.836 31.760 32.600 -0.006 0.000 1.388 148 M HN 0.597 nan 8.290 nan 0.000 0.425 149 Q N -0.976 118.831 119.800 0.011 0.000 2.481 149 Q HA 0.079 4.419 4.340 0.000 0.000 0.219 149 Q C 0.121 176.133 176.000 0.020 0.000 0.920 149 Q CA 0.159 55.974 55.803 0.021 0.000 0.915 149 Q CB 0.542 29.304 28.738 0.039 0.000 1.057 149 Q HN 0.273 nan 8.270 nan 0.000 0.581 150 E N 1.763 121.981 120.200 0.030 0.000 2.277 150 E HA 0.194 4.544 4.350 0.000 0.000 0.274 150 E C -0.656 175.906 176.600 -0.065 0.000 1.022 150 E CA -0.184 56.258 56.400 0.069 0.000 0.853 150 E CB 0.963 30.829 29.700 0.276 0.000 1.086 150 E HN 0.060 nan 8.360 nan 0.000 0.397 151 K N 2.336 122.736 120.400 -0.001 0.000 2.333 151 K HA 0.150 4.470 4.320 0.000 0.000 0.241 151 K C -0.025 176.585 176.600 0.016 0.000 1.193 151 K CA -0.125 56.129 56.287 -0.054 0.000 1.142 151 K CB -0.399 32.074 32.500 -0.046 0.000 1.731 151 K HN 0.377 nan 8.250 nan 0.000 0.344 152 F N -2.040 117.907 119.950 -0.005 0.000 2.735 152 F HA 0.360 4.887 4.527 0.000 0.000 0.308 152 F C 0.564 176.352 175.800 -0.020 0.000 1.112 152 F CA -1.211 56.777 58.000 -0.020 0.000 1.235 152 F CB -0.061 38.922 39.000 -0.029 0.000 1.027 152 F HN 0.048 nan 8.300 nan 0.000 0.528 153 G N 0.925 109.625 108.800 -0.166 0.000 2.432 153 G HA2 0.470 4.430 3.960 0.000 0.000 0.257 153 G HA3 0.470 4.430 3.960 0.000 0.000 0.257 153 G C -0.576 174.337 174.900 0.021 0.000 1.238 153 G CA -0.117 44.912 45.100 -0.118 0.000 0.838 153 G HN 0.320 nan 8.290 nan 0.000 0.547 154 S N -0.114 115.556 115.700 -0.050 0.000 2.715 154 S HA 0.705 5.175 4.470 0.000 0.000 0.307 154 S C -0.675 173.778 174.600 -0.245 0.000 1.119 154 S CA -0.653 57.464 58.200 -0.138 0.000 0.937 154 S CB 1.549 64.570 63.200 -0.299 0.000 1.150 154 S HN 0.435 nan 8.310 nan 0.000 0.521 155 I N 1.568 121.940 120.570 -0.330 0.000 2.498 155 I HA 0.468 4.638 4.170 0.000 0.000 0.290 155 I C -1.435 174.495 176.117 -0.312 0.000 1.032 155 I CA -0.453 60.695 61.300 -0.253 0.000 1.073 155 I CB 1.253 39.116 38.000 -0.229 0.000 1.251 155 I HN 0.644 nan 8.210 nan 0.000 0.426 156 Y N 3.509 123.776 120.300 -0.054 0.000 2.598 156 Y HA 0.579 5.130 4.550 0.000 0.000 0.340 156 Y C 0.013 175.846 175.900 -0.111 0.000 1.038 156 Y CA -0.639 57.422 58.100 -0.066 0.000 1.100 156 Y CB 2.145 40.564 38.460 -0.067 0.000 1.281 156 Y HN 0.582 nan 8.280 nan 0.000 0.488 157 C N 2.814 122.097 119.300 -0.029 0.000 2.432 157 C HA 0.559 5.019 4.460 0.000 0.000 0.334 157 C C -1.398 173.456 174.990 -0.227 0.000 1.155 157 C CA -0.894 57.877 59.018 -0.413 0.000 1.335 157 C CB -1.092 26.114 27.740 -0.890 0.000 1.964 157 C HN 0.680 nan 8.230 nan 0.000 0.444 158 F N 6.876 126.591 119.950 -0.392 0.000 2.335 158 F HA 0.469 4.996 4.527 0.000 0.000 0.365 158 F C 0.950 176.571 175.800 -0.297 0.000 1.122 158 F CA -0.249 57.589 58.000 -0.270 0.000 1.151 158 F CB 0.902 39.767 39.000 -0.225 0.000 1.282 158 F HN 0.761 nan 8.300 nan 0.000 0.513 159 T N 0.751 114.964 114.554 -0.568 0.000 2.813 159 T HA 0.127 4.477 4.350 0.000 0.000 0.297 159 T C 1.564 175.923 174.700 -0.568 0.000 1.036 159 T CA 0.077 61.879 62.100 -0.498 0.000 1.044 159 T CB 1.007 69.670 68.868 -0.342 0.000 0.993 159 T HN 0.685 nan 8.240 nan 0.000 0.535 160 T N -1.190 113.158 114.554 -0.344 0.000 2.849 160 T HA -0.168 4.182 4.350 0.000 0.000 0.270 160 T C 1.131 175.688 174.700 -0.239 0.000 1.066 160 T CA 1.329 63.278 62.100 -0.251 0.000 1.130 160 T CB -0.618 68.164 68.868 -0.143 0.000 0.864 160 T HN 0.844 nan 8.240 nan 0.000 0.481 161 D N 1.085 121.341 120.400 -0.240 0.000 2.370 161 D HA 0.229 4.869 4.640 0.000 0.000 0.230 161 D C 1.374 177.543 176.300 -0.218 0.000 1.143 161 D CA 0.256 54.150 54.000 -0.176 0.000 0.834 161 D CB -0.787 39.940 40.800 -0.121 0.000 0.944 161 D HN 0.612 nan 8.370 nan 0.000 0.504 162 G N 0.758 109.311 108.800 -0.412 0.000 2.176 162 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 162 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 162 G C -0.139 174.603 174.900 -0.263 0.000 1.024 162 G CA -0.066 44.764 45.100 -0.451 0.000 0.755 162 G HN 0.486 nan 8.290 nan 0.000 0.507 163 Q N -1.063 118.554 119.800 -0.306 0.000 2.257 163 Q HA 0.641 4.981 4.340 0.000 0.000 0.255 163 Q C -0.003 176.006 176.000 0.015 0.000 0.920 163 Q CA -0.763 54.985 55.803 -0.092 0.000 0.927 163 Q CB 1.548 30.227 28.738 -0.099 0.000 1.229 163 Q HN 0.250 nan 8.270 nan 0.000 0.433 164 M N 4.274 123.962 119.600 0.146 0.000 2.080 164 M HA 0.373 4.854 4.480 0.000 0.000 0.350 164 M C -1.681 174.699 176.300 0.132 0.000 1.143 164 M CA -0.013 55.396 55.300 0.183 0.000 1.064 164 M CB 0.153 32.819 32.600 0.109 0.000 1.429 164 M HN 0.500 nan 8.290 nan 0.000 0.418 165 I N 3.504 124.143 120.570 0.115 0.000 2.362 165 I HA 0.320 4.490 4.170 0.000 0.000 0.289 165 I C -0.081 176.104 176.117 0.113 0.000 0.994 165 I CA -0.744 60.607 61.300 0.086 0.000 1.158 165 I CB 1.750 39.739 38.000 -0.018 0.000 1.315 165 I HN 0.570 nan 8.210 nan 0.000 0.451 166 Q N 4.656 124.490 119.800 0.057 0.000 2.293 166 Q HA 0.146 4.486 4.340 0.000 0.000 0.263 166 Q C 0.697 176.604 176.000 -0.155 0.000 1.002 166 Q CA -0.272 55.391 55.803 -0.233 0.000 0.910 166 Q CB 1.357 29.912 28.738 -0.304 0.000 1.185 166 Q HN 0.757 nan 8.270 nan 0.000 0.401 167 V N 0.026 119.838 119.914 -0.170 0.000 3.471 167 V HA 0.321 4.441 4.120 0.000 0.000 0.258 167 V C 0.185 176.200 176.094 -0.131 0.000 1.192 167 V CA 0.459 62.692 62.300 -0.113 0.000 1.116 167 V CB 0.426 32.215 31.823 -0.057 0.000 0.792 167 V HN 0.719 nan 8.190 nan 0.000 0.459 168 D N -2.333 117.986 120.400 -0.136 0.000 2.807 168 D HA 0.517 5.157 4.640 0.000 0.000 0.279 168 D C -0.787 175.509 176.300 -0.006 0.000 1.247 168 D CA 0.467 54.442 54.000 -0.041 0.000 0.749 168 D CB 1.833 42.664 40.800 0.052 0.000 1.264 168 D HN 0.137 nan 8.370 nan 0.000 0.421 169 T N -0.673 113.905 114.554 0.041 0.000 2.612 169 T HA 0.654 5.004 4.350 0.000 0.000 0.296 169 T C -0.964 173.723 174.700 -0.022 0.000 1.148 169 T CA 1.100 63.236 62.100 0.060 0.000 1.077 169 T CB 0.403 69.260 68.868 -0.018 0.000 1.591 169 T HN 1.459 nan 8.240 nan 0.000 0.479 170 A N 0.034 122.834 122.820 -0.033 0.000 2.996 170 A HA -0.064 4.256 4.320 0.000 0.000 0.257 170 A C -0.253 177.169 177.584 -0.271 0.000 1.394 170 A CA 0.805 52.758 52.037 -0.141 0.000 0.820 170 A CB -2.735 16.139 19.000 -0.209 0.000 1.054 170 A HN 0.553 nan 8.150 nan 0.000 0.619 171 F N -0.370 119.483 119.950 -0.161 0.000 2.422 171 F HA 0.518 5.045 4.527 0.000 0.000 0.333 171 F C 0.982 176.691 175.800 -0.151 0.000 1.095 171 F CA 0.009 57.908 58.000 -0.167 0.000 1.038 171 F CB 1.401 40.301 39.000 -0.166 0.000 1.156 171 F HN 0.338 nan 8.300 nan 0.000 0.483 172 Q N 4.002 123.874 119.800 0.119 0.000 2.571 172 Q HA 0.226 4.566 4.340 0.000 0.000 0.222 172 Q C -1.076 175.033 176.000 0.181 0.000 1.167 172 Q CA -0.504 55.338 55.803 0.064 0.000 0.966 172 Q CB -0.181 28.601 28.738 0.073 0.000 1.274 172 Q HN 0.682 nan 8.270 nan 0.000 0.552 173 F N 3.224 123.119 119.950 -0.091 0.000 2.563 173 F HA -0.167 4.360 4.527 0.000 0.000 0.351 173 F C -2.310 173.471 175.800 -0.033 0.000 1.086 173 F CA -0.312 57.635 58.000 -0.088 0.000 1.174 173 F CB -0.241 38.705 39.000 -0.091 0.000 1.590 173 F HN 0.441 nan 8.300 nan 0.000 0.808 174 P HA 0.124 nan 4.420 nan 0.000 0.276 174 P C -0.276 176.964 177.300 -0.099 0.000 1.230 174 P CA 0.149 63.157 63.100 -0.154 0.000 0.776 174 P CB 1.648 33.081 31.700 -0.446 0.000 0.888 175 N N 1.962 120.674 118.700 0.019 0.000 2.927 175 N HA 0.148 4.888 4.740 0.000 0.000 0.156 175 N C 0.610 176.139 175.510 0.031 0.000 1.474 175 N CA 0.208 53.308 53.050 0.084 0.000 1.124 175 N CB -0.237 38.377 38.487 0.211 0.000 1.132 175 N HN 0.426 nan 8.380 nan 0.000 0.444 176 G N 1.067 109.895 108.800 0.047 0.000 2.594 176 G HA2 0.440 4.400 3.960 0.000 0.000 0.243 176 G HA3 0.440 4.400 3.960 0.000 0.000 0.243 176 G C -0.478 174.407 174.900 -0.025 0.000 1.229 176 G CA -0.048 45.067 45.100 0.024 0.000 0.843 176 G HN 0.461 nan 8.290 nan 0.000 0.578 177 I N 0.104 120.656 120.570 -0.030 0.000 2.775 177 I HA 0.660 4.830 4.170 0.000 0.000 0.295 177 I C -0.697 175.388 176.117 -0.053 0.000 1.287 177 I CA -0.786 60.477 61.300 -0.062 0.000 1.029 177 I CB 1.987 39.963 38.000 -0.039 0.000 1.282 177 I HN 0.835 nan 8.210 nan 0.000 0.426 178 A N 5.825 128.582 122.820 -0.105 0.000 2.572 178 A HA 0.809 5.129 4.320 0.000 0.000 0.295 178 A C -1.965 175.591 177.584 -0.048 0.000 1.072 178 A CA -0.532 51.480 52.037 -0.042 0.000 0.691 178 A CB 2.006 20.904 19.000 -0.170 0.000 1.291 178 A HN 0.407 nan 8.150 nan 0.000 0.404 179 V N 1.683 121.608 119.914 0.019 0.000 2.448 179 V HA 0.520 4.640 4.120 0.000 0.000 0.295 179 V C 0.313 176.228 176.094 -0.298 0.000 1.025 179 V CA -0.582 61.571 62.300 -0.245 0.000 0.859 179 V CB 1.466 33.069 31.823 -0.367 0.000 0.988 179 V HN 0.889 nan 8.190 nan 0.000 0.431 180 R N 4.043 124.280 120.500 -0.439 0.000 2.254 180 R HA 0.406 4.746 4.340 0.000 0.000 0.318 180 R C -0.762 175.221 176.300 -0.528 0.000 1.031 180 R CA -0.464 55.278 56.100 -0.597 0.000 0.905 180 R CB 0.522 30.544 30.300 -0.463 0.000 1.050 180 R HN 0.788 nan 8.270 nan 0.000 0.456 181 H N 4.025 122.936 119.070 -0.264 0.000 2.573 181 H HA 0.273 4.829 4.556 0.000 0.000 0.351 181 H C 0.330 175.651 175.328 -0.011 0.000 1.163 181 H CA -0.714 55.268 56.048 -0.110 0.000 1.205 181 H CB 1.659 31.322 29.762 -0.165 0.000 1.605 181 H HN 0.358 nan 8.280 nan 0.000 0.525 182 M N 1.246 120.940 119.600 0.156 0.000 2.163 182 M HA 0.012 4.492 4.480 0.000 0.000 0.305 182 M C 1.197 177.556 176.300 0.099 0.000 1.166 182 M CA -0.192 55.150 55.300 0.070 0.000 1.132 182 M CB 0.169 32.768 32.600 -0.002 0.000 1.413 182 M HN 0.570 nan 8.290 nan 0.000 0.478 183 N N 1.284 120.017 118.700 0.056 0.000 2.205 183 N HA -0.196 4.545 4.740 0.000 0.000 0.186 183 N C 0.626 176.176 175.510 0.066 0.000 1.015 183 N CA 1.463 54.550 53.050 0.061 0.000 0.862 183 N CB -0.280 38.229 38.487 0.037 0.000 0.986 183 N HN 0.606 nan 8.380 nan 0.000 0.429 184 D N -1.421 119.013 120.400 0.057 0.000 2.378 184 D HA 0.108 4.749 4.640 0.000 0.000 0.227 184 D C 1.226 177.575 176.300 0.083 0.000 1.012 184 D CA 0.674 54.705 54.000 0.051 0.000 0.905 184 D CB -0.426 40.393 40.800 0.031 0.000 0.895 184 D HN 0.212 nan 8.370 nan 0.000 0.532 185 G N 0.136 109.025 108.800 0.148 0.000 2.176 185 G HA2 -0.349 3.611 3.960 0.000 0.000 0.253 185 G HA3 -0.349 3.611 3.960 0.000 0.000 0.253 185 G C 0.269 175.367 174.900 0.331 0.000 0.979 185 G CA -0.035 45.215 45.100 0.250 0.000 0.641 185 G HN 0.613 nan 8.290 nan 0.000 0.530 186 R N 1.066 121.710 120.500 0.240 0.000 2.390 186 R HA 0.486 4.826 4.340 0.000 0.000 0.291 186 R C -2.435 174.022 176.300 0.261 0.000 1.070 186 R CA -1.705 54.530 56.100 0.225 0.000 1.014 186 R CB 0.696 31.066 30.300 0.116 0.000 1.007 186 R HN 0.039 nan 8.270 nan 0.000 0.466 187 P HA -0.027 nan 4.420 nan 0.000 0.267 187 P C -1.264 176.041 177.300 0.009 0.000 1.209 187 P CA 0.410 63.483 63.100 -0.045 0.000 0.763 187 P CB 0.363 32.064 31.700 0.001 0.000 0.816 188 Y N 3.278 123.435 120.300 -0.238 0.000 2.569 188 Y HA 0.233 4.783 4.550 0.000 0.000 0.278 188 Y C 0.369 176.160 175.900 -0.181 0.000 1.130 188 Y CA 0.129 58.137 58.100 -0.154 0.000 1.280 188 Y CB 0.909 39.300 38.460 -0.115 0.000 1.379 188 Y HN 0.272 nan 8.280 nan 0.000 0.508 189 Q N 1.321 120.840 119.800 -0.467 0.000 2.397 189 Q HA 0.385 4.725 4.340 0.000 0.000 0.275 189 Q C -2.110 173.597 176.000 -0.488 0.000 1.090 189 Q CA -1.091 54.379 55.803 -0.555 0.000 0.809 189 Q CB 3.254 31.569 28.738 -0.705 0.000 1.362 189 Q HN 0.268 nan 8.270 nan 0.000 0.431 190 L N 2.642 123.600 121.223 -0.441 0.000 2.296 190 L HA 0.508 4.848 4.340 0.000 0.000 0.286 190 L C -1.492 175.194 176.870 -0.307 0.000 1.023 190 L CA -0.403 54.166 54.840 -0.451 0.000 0.812 190 L CB 1.075 42.798 42.059 -0.560 0.000 1.223 190 L HN 0.503 nan 8.230 nan 0.000 0.421 191 I N 6.442 126.814 120.570 -0.330 0.000 2.378 191 I HA 0.436 4.606 4.170 0.000 0.000 0.291 191 I C -0.613 175.376 176.117 -0.214 0.000 0.992 191 I CA -0.596 60.477 61.300 -0.379 0.000 1.154 191 I CB 1.633 39.259 38.000 -0.622 0.000 1.315 191 I HN 0.265 nan 8.210 nan 0.000 0.448 192 V N 5.149 125.007 119.914 -0.092 0.000 2.487 192 V HA 0.634 4.754 4.120 0.000 0.000 0.298 192 V C 0.387 176.510 176.094 0.049 0.000 1.028 192 V CA -0.814 61.457 62.300 -0.048 0.000 0.860 192 V CB 1.795 33.565 31.823 -0.088 0.000 0.991 192 V HN 0.856 nan 8.190 nan 0.000 0.427 193 A N 3.454 126.282 122.820 0.014 0.000 2.328 193 A HA 0.628 4.948 4.320 0.000 0.000 0.284 193 A C 0.026 177.708 177.584 0.163 0.000 1.160 193 A CA -0.295 51.792 52.037 0.084 0.000 0.818 193 A CB 0.396 19.429 19.000 0.055 0.000 1.087 193 A HN 0.898 nan 8.150 nan 0.000 0.504 194 E N 2.686 123.052 120.200 0.276 0.000 2.183 194 E HA 0.271 4.621 4.350 0.000 0.000 0.250 194 E C 0.476 177.219 176.600 0.238 0.000 0.901 194 E CA -0.329 56.277 56.400 0.343 0.000 0.741 194 E CB 0.491 30.555 29.700 0.608 0.000 1.182 194 E HN 0.752 nan 8.360 nan 0.000 0.425 195 T N 4.567 119.242 114.554 0.201 0.000 2.505 195 T HA -0.154 4.197 4.350 0.000 0.000 0.259 195 T C -0.956 173.779 174.700 0.059 0.000 1.158 195 T CA 1.764 63.926 62.100 0.104 0.000 1.190 195 T CB -0.963 67.900 68.868 -0.008 0.000 0.864 195 T HN 0.540 nan 8.240 nan 0.000 0.413 196 P HA -0.099 nan 4.420 nan 0.000 0.219 196 P C 1.535 178.856 177.300 0.035 0.000 1.146 196 P CA 1.711 64.816 63.100 0.008 0.000 0.808 196 P CB -0.523 31.174 31.700 -0.006 0.000 0.779 197 T N -4.150 110.458 114.554 0.089 0.000 3.118 197 T HA 0.062 4.412 4.350 0.000 0.000 0.260 197 T C 0.885 175.627 174.700 0.070 0.000 1.139 197 T CA 0.049 62.206 62.100 0.095 0.000 1.085 197 T CB -0.714 68.257 68.868 0.171 0.000 0.934 197 T HN -0.048 nan 8.240 nan 0.000 0.518 198 K N 0.406 120.845 120.400 0.064 0.000 3.129 198 K HA -0.125 4.195 4.320 0.000 0.000 0.273 198 K C -0.491 176.136 176.600 0.045 0.000 1.123 198 K CA 0.849 57.174 56.287 0.062 0.000 0.800 198 K CB -2.013 30.512 32.500 0.043 0.000 1.238 198 K HN 0.597 nan 8.250 nan 0.000 0.492 199 K N 0.163 120.565 120.400 0.003 0.000 2.267 199 K HA 0.636 4.956 4.320 0.000 0.000 0.246 199 K C 0.042 176.529 176.600 -0.188 0.000 0.954 199 K CA -0.873 55.295 56.287 -0.198 0.000 0.824 199 K CB 1.698 33.952 32.500 -0.411 0.000 1.167 199 K HN -0.049 nan 8.250 nan 0.000 0.431 200 L N 2.004 123.029 121.223 -0.330 0.000 2.356 200 L HA 0.486 4.826 4.340 0.000 0.000 0.277 200 L C -1.287 175.426 176.870 -0.261 0.000 0.996 200 L CA -0.797 53.940 54.840 -0.172 0.000 0.822 200 L CB 1.075 43.056 42.059 -0.130 0.000 1.256 200 L HN 0.533 nan 8.230 nan 0.000 0.413 201 W N 1.612 122.897 121.300 -0.025 0.000 2.639 201 W HA 0.623 5.283 4.660 0.000 0.000 0.347 201 W C 0.145 176.554 176.519 -0.182 0.000 1.067 201 W CA -0.378 56.930 57.345 -0.062 0.000 1.218 201 W CB 2.069 31.545 29.460 0.026 0.000 1.393 201 W HN 0.440 nan 8.180 nan 0.000 0.557 202 S N 0.896 116.591 115.700 -0.008 0.000 2.570 202 S HA 0.784 5.254 4.470 0.000 0.000 0.286 202 S C -1.605 172.824 174.600 -0.285 0.000 1.099 202 S CA -0.788 57.299 58.200 -0.188 0.000 0.913 202 S CB 1.597 64.654 63.200 -0.239 0.000 1.085 202 S HN 0.401 nan 8.310 nan 0.000 0.480 203 Y N -0.254 119.962 120.300 -0.140 0.000 2.553 203 Y HA 0.486 5.036 4.550 0.000 0.000 0.347 203 Y C -0.582 175.198 175.900 -0.200 0.000 1.019 203 Y CA -0.942 57.088 58.100 -0.117 0.000 1.032 203 Y CB 1.611 39.997 38.460 -0.123 0.000 1.284 203 Y HN 0.610 nan 8.280 nan 0.000 0.466 204 D N 2.279 122.708 120.400 0.048 0.000 2.225 204 D HA 0.349 4.989 4.640 0.000 0.000 0.248 204 D C -0.432 175.857 176.300 -0.018 0.000 1.096 204 D CA -0.011 53.972 54.000 -0.028 0.000 0.863 204 D CB 1.507 42.340 40.800 0.054 0.000 1.156 204 D HN 0.369 nan 8.370 nan 0.000 0.450 205 I N 2.985 123.512 120.570 -0.071 0.000 2.312 205 I HA 0.060 4.230 4.170 0.000 0.000 0.291 205 I C 1.422 177.568 176.117 0.048 0.000 1.031 205 I CA -0.357 60.904 61.300 -0.065 0.000 1.293 205 I CB 0.957 38.852 38.000 -0.174 0.000 1.403 205 I HN 0.016 nan 8.210 nan 0.000 0.484 206 K N 4.420 124.864 120.400 0.074 0.000 2.354 206 K HA 0.389 4.709 4.320 0.000 0.000 0.194 206 K C 0.559 177.212 176.600 0.088 0.000 1.038 206 K CA 0.015 56.350 56.287 0.080 0.000 1.052 206 K CB 1.119 33.661 32.500 0.070 0.000 0.861 206 K HN 0.882 nan 8.250 nan 0.000 0.535 207 G N 1.613 110.486 108.800 0.122 0.000 2.317 207 G HA2 0.129 4.089 3.960 0.000 0.000 0.293 207 G HA3 0.129 4.089 3.960 0.000 0.000 0.293 207 G C -3.143 171.861 174.900 0.174 0.000 1.287 207 G CA -0.932 44.241 45.100 0.121 0.000 0.850 207 G HN -0.260 nan 8.290 nan 0.000 0.515 208 P HA 0.374 nan 4.420 nan 0.000 0.267 208 P C 0.705 177.982 177.300 -0.039 0.000 1.209 208 P CA 1.503 64.607 63.100 0.006 0.000 0.763 208 P CB 1.178 32.835 31.700 -0.071 0.000 0.816 209 A N 2.757 125.474 122.820 -0.172 0.000 2.816 209 A HA -0.240 4.080 4.320 0.000 0.000 0.270 209 A C 0.092 177.719 177.584 0.071 0.000 1.413 209 A CA 1.302 53.257 52.037 -0.136 0.000 0.866 209 A CB -2.548 16.351 19.000 -0.168 0.000 1.032 209 A HN 0.659 nan 8.150 nan 0.000 0.642 210 K N 0.193 120.710 120.400 0.194 0.000 2.521 210 K HA 0.641 4.961 4.320 0.000 0.000 0.248 210 K C -0.237 176.440 176.600 0.127 0.000 0.978 210 K CA -0.085 56.277 56.287 0.125 0.000 0.947 210 K CB 1.067 33.619 32.500 0.087 0.000 1.165 210 K HN 0.697 nan 8.250 nan 0.000 0.445 211 I N -0.418 120.189 120.570 0.061 0.000 2.785 211 I HA 0.577 4.748 4.170 0.000 0.000 0.302 211 I C -0.593 175.564 176.117 0.066 0.000 1.069 211 I CA -0.834 60.470 61.300 0.006 0.000 1.045 211 I CB 2.134 40.010 38.000 -0.205 0.000 1.236 211 I HN 0.553 nan 8.210 nan 0.000 0.429 212 E N 2.559 122.849 120.200 0.149 0.000 2.449 212 E HA 0.400 4.750 4.350 0.000 0.000 0.278 212 E C -1.179 175.536 176.600 0.191 0.000 1.059 212 E CA -1.068 55.436 56.400 0.174 0.000 0.854 212 E CB 1.036 30.796 29.700 0.100 0.000 1.465 212 E HN 0.673 nan 8.360 nan 0.000 0.462 213 N N 0.781 119.559 118.700 0.129 0.000 2.726 213 N HA -0.162 4.578 4.740 0.000 0.000 0.253 213 N C -0.922 174.598 175.510 0.017 0.000 1.059 213 N CA 1.029 54.123 53.050 0.074 0.000 0.701 213 N CB -0.845 37.681 38.487 0.065 0.000 0.899 213 N HN 0.592 nan 8.380 nan 0.000 0.548 214 K N 1.245 121.630 120.400 -0.026 0.000 2.451 214 K HA 0.123 4.444 4.320 0.000 0.000 0.280 214 K C 0.158 176.724 176.600 -0.056 0.000 1.020 214 K CA 0.412 56.528 56.287 -0.285 0.000 1.008 214 K CB 0.639 32.984 32.500 -0.257 0.000 0.917 214 K HN 0.305 nan 8.250 nan 0.000 0.478 215 K N 3.121 123.522 120.400 0.001 0.000 2.527 215 K HA 0.186 4.506 4.320 0.000 0.000 0.260 215 K C -1.445 175.210 176.600 0.091 0.000 0.937 215 K CA -0.840 55.505 56.287 0.098 0.000 0.826 215 K CB 1.857 34.382 32.500 0.042 0.000 1.359 215 K HN 0.333 nan 8.250 nan 0.000 0.434 216 V N 4.828 124.669 119.914 -0.121 0.000 2.403 216 V HA 0.004 4.124 4.120 0.000 0.000 0.265 216 V C 0.464 176.398 176.094 -0.267 0.000 1.034 216 V CA 0.177 62.165 62.300 -0.520 0.000 1.036 216 V CB 0.254 31.730 31.823 -0.578 0.000 1.032 216 V HN 0.874 nan 8.190 nan 0.000 0.478 217 W N 5.097 126.142 121.300 -0.425 0.000 2.576 217 W HA 0.411 5.071 4.660 0.000 0.000 0.275 217 W C 1.007 177.304 176.519 -0.371 0.000 1.241 217 W CA 0.824 57.980 57.345 -0.314 0.000 1.328 217 W CB 0.368 29.675 29.460 -0.255 0.000 1.092 217 W HN 0.626 nan 8.180 nan 0.000 0.586 218 G N -0.815 107.770 108.800 -0.359 0.000 2.677 218 G HA2 0.382 4.342 3.960 0.000 0.000 0.291 218 G HA3 0.382 4.342 3.960 0.000 0.000 0.291 218 G C -2.104 172.456 174.900 -0.567 0.000 1.435 218 G CA -0.798 44.009 45.100 -0.488 0.000 0.826 218 G HN 0.018 nan 8.290 nan 0.000 0.491 219 H N 0.569 119.667 119.070 0.046 0.000 2.529 219 H HA 0.378 4.934 4.556 0.000 0.000 0.348 219 H C -0.439 175.013 175.328 0.206 0.000 1.079 219 H CA -0.499 55.583 56.048 0.056 0.000 1.198 219 H CB 2.192 31.960 29.762 0.010 0.000 1.521 219 H HN 0.178 nan 8.280 nan 0.000 0.514 220 I N 4.905 125.627 120.570 0.254 0.000 2.342 220 I HA 0.187 4.357 4.170 0.000 0.000 0.291 220 I C -2.020 174.208 176.117 0.184 0.000 1.010 220 I CA -2.325 59.133 61.300 0.263 0.000 1.308 220 I CB 0.838 38.968 38.000 0.217 0.000 1.400 220 I HN 0.246 nan 8.210 nan 0.000 0.488 221 P HA 0.400 nan 4.420 nan 0.000 0.272 221 P C 0.007 177.416 177.300 0.181 0.000 1.230 221 P CA 0.240 63.397 63.100 0.095 0.000 0.788 221 P CB 0.651 32.355 31.700 0.007 0.000 0.949 222 G N 0.049 108.932 108.800 0.138 0.000 2.629 222 G HA2 0.011 3.971 3.960 0.000 0.000 0.686 222 G HA3 0.011 3.971 3.960 0.000 0.000 0.686 222 G C 0.323 175.267 174.900 0.073 0.000 1.232 222 G CA -0.075 45.176 45.100 0.251 0.000 0.803 222 G HN 0.666 nan 8.290 nan 0.000 0.638 223 T N -2.010 112.598 114.554 0.090 0.000 3.010 223 T HA 0.288 4.638 4.350 0.000 0.000 0.257 223 T C 1.135 175.802 174.700 -0.056 0.000 1.020 223 T CA 0.985 63.073 62.100 -0.019 0.000 0.938 223 T CB -0.234 68.644 68.868 0.017 0.000 1.049 223 T HN 1.573 nan 8.240 nan 0.000 0.522 224 H N 1.470 120.563 119.070 0.039 0.000 2.964 224 H HA 0.216 4.772 4.556 0.000 0.000 0.368 224 H C -0.450 174.927 175.328 0.083 0.000 1.212 224 H CA 0.046 56.125 56.048 0.052 0.000 1.421 224 H CB 0.338 30.128 29.762 0.048 0.000 1.385 224 H HN 0.144 nan 8.280 nan 0.000 0.614 225 E N 0.687 120.978 120.200 0.151 0.000 2.259 225 E HA 0.379 4.729 4.350 0.000 0.000 0.281 225 E C 0.877 177.655 176.600 0.296 0.000 1.037 225 E CA 0.649 57.128 56.400 0.133 0.000 0.854 225 E CB 1.267 31.064 29.700 0.163 0.000 1.051 225 E HN 0.892 nan 8.360 nan 0.000 0.409 226 G N 1.465 110.367 108.800 0.171 0.000 2.295 226 G HA2 0.306 4.266 3.960 0.000 0.000 0.195 226 G HA3 0.306 4.266 3.960 0.000 0.000 0.195 226 G C 0.020 175.015 174.900 0.158 0.000 1.269 226 G CA 0.053 45.327 45.100 0.290 0.000 1.170 226 G HN 0.977 nan 8.290 nan 0.000 0.511 227 G N -1.544 107.453 108.800 0.327 0.000 2.332 227 G HA2 0.600 4.560 3.960 0.000 0.000 0.265 227 G HA3 0.600 4.560 3.960 0.000 0.000 0.265 227 G C 0.230 175.286 174.900 0.261 0.000 1.329 227 G CA 1.068 46.326 45.100 0.264 0.000 0.949 227 G HN 2.458 nan 8.290 nan 0.000 0.476 228 A N 0.239 123.180 122.820 0.201 0.000 2.567 228 A HA 0.490 4.810 4.320 0.000 0.000 0.240 228 A C 0.912 178.585 177.584 0.149 0.000 1.053 228 A CA 1.449 53.594 52.037 0.179 0.000 0.755 228 A CB 0.133 19.216 19.000 0.139 0.000 0.978 228 A HN 0.947 nan 8.150 nan 0.000 0.507 229 N N 1.766 120.559 118.700 0.155 0.000 2.477 229 N HA 0.284 5.024 4.740 0.000 0.000 0.167 229 N C 0.824 176.402 175.510 0.112 0.000 1.351 229 N CA 0.716 53.840 53.050 0.123 0.000 1.087 229 N CB 0.001 38.566 38.487 0.130 0.000 1.263 229 N HN 0.720 nan 8.380 nan 0.000 0.408 230 G N 0.626 109.498 108.800 0.120 0.000 2.507 230 G HA2 0.569 4.529 3.960 0.000 0.000 0.271 230 G HA3 0.569 4.529 3.960 0.000 0.000 0.271 230 G C -0.068 174.891 174.900 0.098 0.000 1.189 230 G CA -0.193 44.973 45.100 0.111 0.000 0.859 230 G HN 0.581 nan 8.290 nan 0.000 0.542 231 M N -0.366 119.279 119.600 0.074 0.000 2.644 231 M HA 0.732 5.212 4.480 0.000 0.000 0.273 231 M C -2.189 174.131 176.300 0.034 0.000 1.253 231 M CA -0.997 54.317 55.300 0.023 0.000 0.852 231 M CB 2.862 35.416 32.600 -0.076 0.000 1.708 231 M HN 0.353 nan 8.290 nan 0.000 0.471 232 D N 0.295 120.687 120.400 -0.013 0.000 2.685 232 D HA 0.494 5.134 4.640 0.000 0.000 0.236 232 D C -2.013 174.297 176.300 0.017 0.000 1.233 232 D CA -0.199 53.843 54.000 0.070 0.000 0.760 232 D CB 2.278 43.234 40.800 0.261 0.000 1.410 232 D HN 0.507 nan 8.370 nan 0.000 0.439 233 F N 1.291 121.344 119.950 0.172 0.000 2.399 233 F HA 0.250 4.777 4.527 0.000 0.000 0.328 233 F C 1.044 176.889 175.800 0.075 0.000 1.084 233 F CA -0.423 57.663 58.000 0.144 0.000 1.053 233 F CB 0.992 40.049 39.000 0.095 0.000 1.209 233 F HN 0.147 nan 8.300 nan 0.000 0.502 234 D N -0.210 120.390 120.400 0.334 0.000 2.478 234 D HA 0.145 4.785 4.640 0.000 0.000 0.263 234 D C 0.767 177.124 176.300 0.095 0.000 1.153 234 D CA -0.562 53.480 54.000 0.071 0.000 1.038 234 D CB 0.155 41.224 40.800 0.448 0.000 1.120 234 D HN 0.715 nan 8.370 nan 0.000 0.564 235 E N -0.704 119.500 120.200 0.008 0.000 2.219 235 E HA -0.251 4.100 4.350 0.000 0.000 0.198 235 E C 0.146 176.794 176.600 0.081 0.000 0.998 235 E CA 1.180 57.599 56.400 0.032 0.000 0.818 235 E CB -0.285 29.418 29.700 0.004 0.000 0.741 235 E HN 0.333 nan 8.360 nan 0.000 0.477 236 D N 0.671 121.151 120.400 0.133 0.000 2.328 236 D HA 0.041 4.681 4.640 0.000 0.000 0.221 236 D C -0.208 176.191 176.300 0.166 0.000 1.072 236 D CA 0.048 54.129 54.000 0.134 0.000 0.850 236 D CB 0.144 41.028 40.800 0.141 0.000 0.922 236 D HN 0.142 nan 8.370 nan 0.000 0.516 237 N N 0.697 119.509 118.700 0.187 0.000 2.815 237 N HA -0.182 4.558 4.740 0.000 0.000 0.249 237 N C -0.777 175.028 175.510 0.492 0.000 1.114 237 N CA 0.363 53.526 53.050 0.188 0.000 0.717 237 N CB -2.012 36.471 38.487 -0.006 0.000 1.074 237 N HN 0.392 nan 8.380 nan 0.000 0.555 238 N N 0.488 119.499 118.700 0.518 0.000 2.518 238 N HA 0.422 5.162 4.740 0.000 0.000 0.283 238 N C -0.170 175.663 175.510 0.539 0.000 1.119 238 N CA -0.491 52.872 53.050 0.521 0.000 0.983 238 N CB 1.143 39.922 38.487 0.487 0.000 1.139 238 N HN 0.126 nan 8.380 nan 0.000 0.465 239 L N 3.314 124.797 121.223 0.433 0.000 2.265 239 L HA 0.424 4.764 4.340 0.000 0.000 0.289 239 L C -1.495 175.479 176.870 0.173 0.000 1.033 239 L CA -0.466 54.411 54.840 0.062 0.000 0.814 239 L CB 0.543 42.542 42.059 -0.100 0.000 1.203 239 L HN 0.417 nan 8.230 nan 0.000 0.423 240 L N 6.160 127.414 121.223 0.052 0.000 2.275 240 L HA 0.551 4.891 4.340 0.000 0.000 0.288 240 L C -0.527 176.386 176.870 0.072 0.000 1.046 240 L CA -0.070 54.792 54.840 0.038 0.000 0.805 240 L CB 1.634 43.632 42.059 -0.102 0.000 1.193 240 L HN 0.309 nan 8.230 nan 0.000 0.426 241 V N 2.766 122.771 119.914 0.151 0.000 2.531 241 V HA 0.632 4.752 4.120 0.000 0.000 0.301 241 V C 0.205 176.399 176.094 0.165 0.000 1.034 241 V CA -1.045 61.353 62.300 0.164 0.000 0.865 241 V CB 1.707 33.682 31.823 0.252 0.000 0.995 241 V HN 0.821 nan 8.190 nan 0.000 0.424 242 A N 3.657 126.571 122.820 0.156 0.000 2.444 242 A HA 0.259 4.579 4.320 0.000 0.000 0.273 242 A C 0.422 178.127 177.584 0.202 0.000 1.136 242 A CA 0.058 52.199 52.037 0.172 0.000 0.799 242 A CB -0.468 18.641 19.000 0.181 0.000 1.081 242 A HN 0.933 nan 8.150 nan 0.000 0.509 243 N N 2.981 121.795 118.700 0.190 0.000 2.918 243 N HA 0.131 4.871 4.740 0.000 0.000 0.247 243 N C -0.554 175.094 175.510 0.230 0.000 1.117 243 N CA -0.555 52.632 53.050 0.228 0.000 1.005 243 N CB 0.148 38.745 38.487 0.184 0.000 1.297 243 N HN 0.760 nan 8.380 nan 0.000 0.513 244 W N 3.560 124.915 121.300 0.091 0.000 2.443 244 W HA 0.105 4.765 4.660 0.000 0.000 0.335 244 W C 1.319 177.896 176.519 0.096 0.000 1.382 244 W CA 1.845 59.228 57.345 0.064 0.000 1.305 244 W CB 0.236 29.726 29.460 0.050 0.000 1.283 244 W HN 0.710 nan 8.180 nan 0.000 0.567 245 G N 2.401 111.022 108.800 -0.299 0.000 2.194 245 G HA2 -0.370 3.590 3.960 0.000 0.000 0.236 245 G HA3 -0.370 3.590 3.960 0.000 0.000 0.236 245 G C 0.986 175.625 174.900 -0.435 0.000 0.987 245 G CA 0.592 45.528 45.100 -0.273 0.000 0.635 245 G HN 1.128 nan 8.290 nan 0.000 0.520 246 S N -0.868 114.532 115.700 -0.501 0.000 2.512 246 S HA 0.471 4.941 4.470 0.000 0.000 0.216 246 S C 1.497 176.003 174.600 -0.156 0.000 1.006 246 S CA 1.248 59.144 58.200 -0.506 0.000 0.915 246 S CB 0.142 63.057 63.200 -0.476 0.000 0.824 246 S HN 1.528 nan 8.310 nan 0.000 0.497 247 S N 0.248 115.804 115.700 -0.241 0.000 3.228 247 S HA -0.151 4.319 4.470 0.000 0.000 0.282 247 S C -0.342 173.917 174.600 -0.567 0.000 1.286 247 S CA 1.264 59.226 58.200 -0.397 0.000 1.066 247 S CB -1.920 61.019 63.200 -0.436 0.000 1.277 247 S HN 0.928 nan 8.310 nan 0.000 0.661 248 H N -1.072 117.851 119.070 -0.244 0.000 2.865 248 H HA 0.751 5.307 4.556 0.000 0.000 0.372 248 H C -0.251 175.017 175.328 -0.101 0.000 1.173 248 H CA -0.638 55.294 56.048 -0.193 0.000 1.147 248 H CB 0.889 30.561 29.762 -0.150 0.000 1.805 248 H HN 0.196 nan 8.280 nan 0.000 0.553 249 I N 2.370 122.972 120.570 0.053 0.000 2.382 249 I HA 0.170 4.340 4.170 0.000 0.000 0.286 249 I C -0.495 175.652 176.117 0.051 0.000 1.002 249 I CA -0.765 60.571 61.300 0.061 0.000 1.135 249 I CB 1.137 39.161 38.000 0.040 0.000 1.288 249 I HN 0.414 nan 8.210 nan 0.000 0.448 250 E N 6.099 126.343 120.200 0.073 0.000 2.331 250 E HA 0.335 4.685 4.350 0.000 0.000 0.272 250 E C -0.675 175.922 176.600 -0.005 0.000 1.036 250 E CA -0.447 55.944 56.400 -0.015 0.000 0.864 250 E CB 2.188 31.892 29.700 0.007 0.000 1.035 250 E HN 0.182 nan 8.360 nan 0.000 0.408 251 V N 3.972 123.812 119.914 -0.123 0.000 2.409 251 V HA 0.348 4.468 4.120 0.000 0.000 0.291 251 V C -0.574 175.461 176.094 -0.098 0.000 1.020 251 V CA -0.653 61.654 62.300 0.012 0.000 0.848 251 V CB 0.251 32.144 31.823 0.116 0.000 0.990 251 V HN 0.444 nan 8.190 nan 0.000 0.430 252 F N 2.037 122.084 119.950 0.162 0.000 2.458 252 F HA 0.767 5.294 4.527 0.000 0.000 0.330 252 F C 1.064 176.997 175.800 0.221 0.000 1.082 252 F CA -0.396 57.696 58.000 0.154 0.000 0.995 252 F CB 1.647 40.767 39.000 0.200 0.000 1.170 252 F HN 0.585 nan 8.300 nan 0.000 0.478 253 G N 1.546 110.536 108.800 0.316 0.000 2.562 253 G HA2 0.333 4.293 3.960 0.000 0.000 0.275 253 G HA3 0.333 4.293 3.960 0.000 0.000 0.275 253 G C -2.051 173.067 174.900 0.364 0.000 1.196 253 G CA -1.314 43.954 45.100 0.280 0.000 0.908 253 G HN 0.431 nan 8.290 nan 0.000 0.524 254 P HA -0.098 nan 4.420 nan 0.000 0.217 254 P C 1.004 178.557 177.300 0.423 0.000 1.148 254 P CA 1.184 64.528 63.100 0.406 0.000 0.834 254 P CB 0.251 32.106 31.700 0.258 0.000 0.783 255 D N -1.534 118.981 120.400 0.191 0.000 2.347 255 D HA 0.089 4.729 4.640 0.000 0.000 0.213 255 D C 1.474 177.516 176.300 -0.429 0.000 0.985 255 D CA 1.118 55.132 54.000 0.023 0.000 0.879 255 D CB -0.043 40.757 40.800 -0.000 0.000 0.919 255 D HN 0.141 nan 8.370 nan 0.000 0.526 256 G N 0.468 108.817 108.800 -0.751 0.000 2.553 256 G HA2 -0.001 3.959 3.960 0.000 0.000 0.242 256 G HA3 -0.001 3.959 3.960 0.000 0.000 0.242 256 G C 0.664 175.178 174.900 -0.643 0.000 1.277 256 G CA -0.073 44.013 45.100 -1.692 0.000 0.910 256 G HN 0.881 nan 8.290 nan 0.000 0.576 257 G N -2.123 106.337 108.800 -0.566 0.000 2.848 257 G HA2 0.153 4.113 3.960 0.000 0.000 0.246 257 G HA3 0.153 4.113 3.960 0.000 0.000 0.246 257 G C 0.032 174.997 174.900 0.108 0.000 1.374 257 G CA 1.106 46.110 45.100 -0.160 0.000 0.982 257 G HN 1.643 nan 8.290 nan 0.000 0.563 258 Q N 1.380 121.237 119.800 0.095 0.000 2.301 258 Q HA 0.583 4.923 4.340 0.000 0.000 0.267 258 Q C -2.529 173.384 176.000 -0.145 0.000 1.035 258 Q CA -1.706 54.143 55.803 0.076 0.000 0.856 258 Q CB 1.318 30.059 28.738 0.005 0.000 1.337 258 Q HN 0.346 nan 8.270 nan 0.000 0.450 259 P HA -0.056 nan 4.420 nan 0.000 0.266 259 P C 0.287 177.398 177.300 -0.315 0.000 1.195 259 P CA 0.334 62.971 63.100 -0.772 0.000 0.768 259 P CB 0.482 31.777 31.700 -0.674 0.000 0.838 260 K N 3.870 124.142 120.400 -0.214 0.000 2.361 260 K HA 0.143 4.463 4.320 0.000 0.000 0.196 260 K C 0.701 177.277 176.600 -0.041 0.000 1.039 260 K CA 0.697 56.944 56.287 -0.067 0.000 1.001 260 K CB -0.067 32.443 32.500 0.017 0.000 0.795 260 K HN 0.525 nan 8.250 nan 0.000 0.495 261 M N -1.248 118.313 119.600 -0.065 0.000 2.956 261 M HA 0.429 4.909 4.480 0.000 0.000 0.272 261 M C -1.963 174.315 176.300 -0.036 0.000 1.132 261 M CA -1.104 54.189 55.300 -0.012 0.000 0.805 261 M CB 1.655 34.307 32.600 0.086 0.000 1.639 261 M HN -0.179 nan 8.290 nan 0.000 0.520 262 R N 0.752 121.254 120.500 0.003 0.000 2.795 262 R HA 0.838 5.178 4.340 0.000 0.000 0.275 262 R C -1.479 174.874 176.300 0.089 0.000 0.981 262 R CA -0.859 55.251 56.100 0.017 0.000 0.917 262 R CB 2.619 32.892 30.300 -0.044 0.000 1.202 262 R HN 0.701 nan 8.270 nan 0.000 0.469 263 I N 1.966 122.581 120.570 0.075 0.000 2.355 263 I HA 0.333 4.503 4.170 0.000 0.000 0.288 263 I C -0.085 175.967 176.117 -0.108 0.000 0.999 263 I CA -0.980 60.320 61.300 0.000 0.000 1.163 263 I CB 1.545 39.495 38.000 -0.083 0.000 1.316 263 I HN 0.263 nan 8.210 nan 0.000 0.454 264 R N 5.375 125.760 120.500 -0.192 0.000 2.298 264 R HA 0.379 4.719 4.340 0.000 0.000 0.310 264 R C -1.265 174.631 176.300 -0.672 0.000 1.068 264 R CA -0.015 55.767 56.100 -0.530 0.000 0.957 264 R CB 0.307 30.371 30.300 -0.394 0.000 1.003 264 R HN 0.663 nan 8.270 nan 0.000 0.454 265 C N 6.803 125.510 119.300 -0.989 0.000 2.391 265 C HA 0.495 4.955 4.460 0.000 0.000 0.339 265 C C -1.490 172.592 174.990 -1.514 0.000 1.205 265 C CA -1.242 56.798 59.018 -1.630 0.000 1.937 265 C CB 2.053 28.647 27.740 -1.910 0.000 2.341 265 C HN 0.755 nan 8.230 nan 0.000 0.516 266 P HA 0.169 nan 4.420 nan 0.000 0.249 266 P C -0.837 175.969 177.300 -0.823 0.000 1.593 266 P CA 0.436 62.916 63.100 -1.033 0.000 0.896 266 P CB -0.413 30.775 31.700 -0.854 0.000 1.581 267 F N -3.692 115.884 119.950 -0.623 0.000 2.703 267 F HA 0.461 4.988 4.527 0.000 0.000 0.308 267 F C 0.967 176.515 175.800 -0.420 0.000 1.126 267 F CA -1.410 56.318 58.000 -0.453 0.000 0.959 267 F CB 0.650 39.388 39.000 -0.438 0.000 1.297 267 F HN -0.300 nan 8.300 nan 0.000 0.441 268 E N 0.453 120.586 120.200 -0.112 0.000 2.230 268 E HA 0.079 4.429 4.350 0.000 0.000 0.192 268 E C -0.058 176.359 176.600 -0.305 0.000 0.987 268 E CA 0.681 56.943 56.400 -0.231 0.000 0.841 268 E CB 0.255 29.814 29.700 -0.236 0.000 0.783 268 E HN 0.616 nan 8.360 nan 0.000 0.481 269 K N 2.167 122.398 120.400 -0.281 0.000 2.901 269 K HA 0.259 4.579 4.320 0.000 0.000 0.199 269 K C -2.570 173.865 176.600 -0.275 0.000 1.140 269 K CA -1.788 54.137 56.287 -0.605 0.000 1.030 269 K CB 1.471 33.389 32.500 -0.971 0.000 1.437 269 K HN 0.097 nan 8.250 nan 0.000 0.552 270 P HA -0.044 nan 4.420 nan 0.000 0.268 270 P C 0.275 177.652 177.300 0.129 0.000 1.204 270 P CA 0.261 63.441 63.100 0.134 0.000 0.768 270 P CB 1.675 33.537 31.700 0.270 0.000 0.842 271 S N 1.913 117.637 115.700 0.040 0.000 2.566 271 S HA 0.159 4.629 4.470 0.000 0.000 0.234 271 S C 0.725 175.387 174.600 0.104 0.000 1.075 271 S CA 0.119 58.342 58.200 0.037 0.000 0.926 271 S CB 0.023 63.001 63.200 -0.372 0.000 0.811 271 S HN 0.480 nan 8.310 nan 0.000 0.518 272 N N -0.024 118.753 118.700 0.128 0.000 3.020 272 N HA 0.638 5.378 4.740 0.000 0.000 0.248 272 N C -2.122 173.517 175.510 0.215 0.000 1.480 272 N CA -0.394 52.755 53.050 0.165 0.000 0.874 272 N CB 1.890 40.468 38.487 0.153 0.000 1.433 272 N HN 0.376 nan 8.380 nan 0.000 0.530 273 L N -1.314 120.053 121.223 0.240 0.000 2.765 273 L HA 0.768 5.108 4.340 0.000 0.000 0.263 273 L C -1.181 175.918 176.870 0.381 0.000 1.068 273 L CA -0.651 54.355 54.840 0.277 0.000 0.903 273 L CB 1.793 43.962 42.059 0.184 0.000 1.512 273 L HN 0.700 nan 8.230 nan 0.000 0.404 274 H N -0.976 118.227 119.070 0.221 0.000 3.114 274 H HA 0.653 5.210 4.556 0.000 0.000 0.325 274 H C -1.943 173.578 175.328 0.322 0.000 1.206 274 H CA -0.483 55.761 56.048 0.328 0.000 1.316 274 H CB 1.233 31.248 29.762 0.423 0.000 1.981 274 H HN 0.572 nan 8.280 nan 0.000 0.527 275 F N 2.442 122.442 119.950 0.083 0.000 2.384 275 F HA 0.294 4.821 4.527 0.000 0.000 0.338 275 F C 0.734 176.642 175.800 0.179 0.000 1.103 275 F CA -0.283 57.793 58.000 0.128 0.000 1.157 275 F CB 0.962 39.971 39.000 0.015 0.000 1.167 275 F HN 0.294 nan 8.300 nan 0.000 0.529 276 K N 4.632 125.191 120.400 0.265 0.000 2.276 276 K HA 0.298 4.618 4.320 0.000 0.000 0.283 276 K C -2.591 173.903 176.600 -0.176 0.000 1.044 276 K CA -1.716 54.356 56.287 -0.357 0.000 0.944 276 K CB 0.758 33.138 32.500 -0.201 0.000 1.012 276 K HN 0.185 nan 8.250 nan 0.000 0.472 277 P HA -0.109 nan 4.420 nan 0.000 0.261 277 P C -0.900 176.361 177.300 -0.064 0.000 1.173 277 P CA 0.646 63.688 63.100 -0.097 0.000 0.760 277 P CB 0.472 32.117 31.700 -0.091 0.000 0.783 278 Q N -1.574 118.213 119.800 -0.022 0.000 2.452 278 Q HA -0.181 4.159 4.340 0.000 0.000 0.248 278 Q C 0.354 176.357 176.000 0.005 0.000 0.874 278 Q CA 1.858 57.653 55.803 -0.013 0.000 1.208 278 Q CB -2.844 25.882 28.738 -0.020 0.000 1.569 278 Q HN 0.733 nan 8.270 nan 0.000 0.579 279 T N -4.287 110.290 114.554 0.038 0.000 2.804 279 T HA 0.650 5.000 4.350 0.000 0.000 0.290 279 T C 0.517 175.316 174.700 0.164 0.000 1.099 279 T CA -0.839 61.304 62.100 0.071 0.000 1.011 279 T CB 1.677 70.578 68.868 0.054 0.000 1.291 279 T HN 0.036 nan 8.240 nan 0.000 0.523 280 K N 0.285 120.779 120.400 0.157 0.000 2.372 280 K HA 0.228 4.548 4.320 0.000 0.000 0.200 280 K C -0.085 176.618 176.600 0.171 0.000 1.022 280 K CA -0.157 56.281 56.287 0.250 0.000 1.125 280 K CB 0.374 32.960 32.500 0.143 0.000 0.855 280 K HN 0.534 nan 8.250 nan 0.000 0.524 281 T N 2.074 116.682 114.554 0.090 0.000 2.794 281 T HA 0.313 4.663 4.350 0.000 0.000 0.296 281 T C 0.142 174.725 174.700 -0.195 0.000 0.949 281 T CA -0.070 61.970 62.100 -0.101 0.000 1.101 281 T CB 0.796 69.648 68.868 -0.027 0.000 0.905 281 T HN 0.047 nan 8.240 nan 0.000 0.516 282 I N 3.471 123.673 120.570 -0.612 0.000 2.378 282 I HA 0.410 4.580 4.170 0.000 0.000 0.291 282 I C -0.693 175.186 176.117 -0.397 0.000 0.992 282 I CA -0.833 60.065 61.300 -0.670 0.000 1.154 282 I CB 1.295 38.560 38.000 -1.226 0.000 1.315 282 I HN 0.472 nan 8.210 nan 0.000 0.448 283 F N 5.531 125.449 119.950 -0.055 0.000 2.420 283 F HA 0.497 5.024 4.527 0.000 0.000 0.342 283 F C 0.083 176.026 175.800 0.238 0.000 1.113 283 F CA -0.626 57.438 58.000 0.107 0.000 1.059 283 F CB 1.619 40.653 39.000 0.057 0.000 1.128 283 F HN -0.001 nan 8.300 nan 0.000 0.475 284 V N 2.094 122.281 119.914 0.455 0.000 2.540 284 V HA 0.507 4.627 4.120 0.000 0.000 0.302 284 V C -0.224 176.106 176.094 0.392 0.000 1.035 284 V CA -0.952 61.617 62.300 0.450 0.000 0.873 284 V CB 1.955 34.133 31.823 0.590 0.000 0.992 284 V HN 0.821 nan 8.190 nan 0.000 0.428 285 T N 1.486 116.204 114.554 0.273 0.000 2.902 285 T HA 0.852 5.203 4.350 0.000 0.000 0.283 285 T C -0.631 174.075 174.700 0.011 0.000 1.009 285 T CA -0.711 61.499 62.100 0.183 0.000 1.051 285 T CB 1.837 70.814 68.868 0.180 0.000 0.999 285 T HN 0.879 nan 8.240 nan 0.000 0.474 286 E N -0.099 120.056 120.200 -0.075 0.000 2.366 286 E HA 0.357 4.707 4.350 0.000 0.000 0.278 286 E C -0.807 175.804 176.600 0.019 0.000 0.923 286 E CA -1.054 55.185 56.400 -0.268 0.000 0.761 286 E CB 0.768 29.874 29.700 -0.991 0.000 1.231 286 E HN 0.748 nan 8.360 nan 0.000 0.443 287 H N 0.321 119.397 119.070 0.010 0.000 2.529 287 H HA 0.148 4.704 4.556 0.000 0.000 0.277 287 H C 0.870 176.203 175.328 0.009 0.000 1.004 287 H CA 0.174 56.275 56.048 0.088 0.000 1.167 287 H CB 0.733 30.695 29.762 0.333 0.000 1.445 287 H HN 0.723 nan 8.280 nan 0.000 0.554 288 E N 1.487 121.710 120.200 0.039 0.000 2.051 288 E HA -0.097 4.253 4.350 0.000 0.000 0.189 288 E C 0.827 177.463 176.600 0.060 0.000 0.979 288 E CA 0.996 57.407 56.400 0.018 0.000 0.803 288 E CB 0.288 29.987 29.700 -0.000 0.000 0.761 288 E HN 0.494 nan 8.360 nan 0.000 0.451 289 N N 0.158 118.906 118.700 0.080 0.000 2.205 289 N HA 0.100 4.840 4.740 0.000 0.000 0.201 289 N C -0.830 174.732 175.510 0.086 0.000 1.128 289 N CA -0.024 53.087 53.050 0.101 0.000 0.867 289 N CB 0.754 39.345 38.487 0.172 0.000 0.996 289 N HN 0.029 nan 8.380 nan 0.000 0.503 290 N N 0.530 119.291 118.700 0.101 0.000 2.708 290 N HA -0.174 4.566 4.740 0.000 0.000 0.255 290 N C -1.115 174.441 175.510 0.076 0.000 1.046 290 N CA 0.929 54.042 53.050 0.105 0.000 0.715 290 N CB -1.091 37.433 38.487 0.061 0.000 0.895 290 N HN 0.434 nan 8.380 nan 0.000 0.545 291 A N -1.079 121.794 122.820 0.088 0.000 2.524 291 A HA 0.855 5.175 4.320 0.000 0.000 0.286 291 A C -0.459 177.178 177.584 0.089 0.000 1.203 291 A CA -0.511 51.542 52.037 0.027 0.000 0.736 291 A CB 1.890 20.836 19.000 -0.091 0.000 1.322 291 A HN 0.047 nan 8.150 nan 0.000 0.424 292 V N -0.082 119.841 119.914 0.016 0.000 2.540 292 V HA 0.570 4.690 4.120 0.000 0.000 0.302 292 V C -1.189 174.967 176.094 0.102 0.000 1.035 292 V CA -0.228 62.191 62.300 0.199 0.000 0.873 292 V CB 1.086 33.084 31.823 0.291 0.000 0.992 292 V HN 0.863 nan 8.190 nan 0.000 0.428 293 W N 3.092 124.514 121.300 0.203 0.000 2.967 293 W HA 0.818 5.478 4.660 0.000 0.000 0.342 293 W C -0.237 176.344 176.519 0.104 0.000 1.162 293 W CA -0.957 56.528 57.345 0.232 0.000 1.085 293 W CB 1.436 31.183 29.460 0.477 0.000 1.460 293 W HN 0.515 nan 8.180 nan 0.000 0.584 294 K N 0.674 121.213 120.400 0.232 0.000 2.527 294 K HA 0.813 5.133 4.320 0.000 0.000 0.260 294 K C -1.512 175.006 176.600 -0.136 0.000 0.937 294 K CA -0.732 55.400 56.287 -0.258 0.000 0.826 294 K CB 2.500 34.439 32.500 -0.936 0.000 1.359 294 K HN 0.493 nan 8.250 nan 0.000 0.434 295 F N -1.301 118.368 119.950 -0.468 0.000 2.662 295 F HA 0.530 5.057 4.527 0.000 0.000 0.312 295 F C -1.274 174.360 175.800 -0.276 0.000 1.113 295 F CA -1.084 56.622 58.000 -0.489 0.000 0.951 295 F CB 1.493 39.883 39.000 -1.018 0.000 1.344 295 F HN 0.330 nan 8.300 nan 0.000 0.462 296 E N 2.329 122.473 120.200 -0.092 0.000 2.200 296 E HA 0.058 4.408 4.350 0.000 0.000 0.283 296 E C -1.039 175.643 176.600 0.137 0.000 1.015 296 E CA -0.263 56.101 56.400 -0.061 0.000 0.819 296 E CB 1.564 31.272 29.700 0.015 0.000 1.081 296 E HN 0.835 nan 8.360 nan 0.000 0.397 297 W N 2.883 124.086 121.300 -0.161 0.000 2.116 297 W HA 0.042 4.702 4.660 0.000 0.000 0.374 297 W C 0.735 177.309 176.519 0.092 0.000 1.445 297 W CA -0.437 56.927 57.345 0.031 0.000 1.582 297 W CB 0.825 30.339 29.460 0.091 0.000 1.263 297 W HN 0.477 nan 8.180 nan 0.000 0.683 298 Q N 0.532 119.821 119.800 -0.852 0.000 2.432 298 Q HA -0.010 4.330 4.340 0.000 0.000 0.205 298 Q C 0.029 175.757 176.000 -0.453 0.000 0.945 298 Q CA 0.787 56.167 55.803 -0.704 0.000 0.924 298 Q CB 0.336 28.505 28.738 -0.948 0.000 1.016 298 Q HN 0.322 nan 8.270 nan 0.000 0.503 299 R N -1.133 119.143 120.500 -0.374 0.000 2.733 299 R HA 0.348 4.688 4.340 0.000 0.000 0.272 299 R C -1.290 175.115 176.300 0.175 0.000 1.029 299 R CA -0.994 55.069 56.100 -0.062 0.000 0.888 299 R CB 0.444 30.700 30.300 -0.074 0.000 1.251 299 R HN -0.235 nan 8.270 nan 0.000 0.464 300 N N -0.437 118.308 118.700 0.076 0.000 2.371 300 N HA 0.222 4.962 4.740 0.000 0.000 0.243 300 N C 0.002 175.345 175.510 -0.278 0.000 1.287 300 N CA 0.828 53.886 53.050 0.013 0.000 0.911 300 N CB 0.549 39.025 38.487 -0.019 0.000 1.142 300 N HN 0.695 nan 8.380 nan 0.000 0.451 301 G N -0.250 108.107 108.800 -0.738 0.000 2.537 301 G HA2 0.277 4.237 3.960 0.000 0.000 0.273 301 G HA3 0.277 4.237 3.960 0.000 0.000 0.273 301 G C -0.120 174.487 174.900 -0.488 0.000 1.189 301 G CA -0.269 43.938 45.100 -1.488 0.000 0.881 301 G HN 0.450 nan 8.290 nan 0.000 0.535 302 K N 0.386 120.612 120.400 -0.290 0.000 2.326 302 K HA 0.158 4.478 4.320 0.000 0.000 0.275 302 K C 0.562 177.190 176.600 0.047 0.000 1.018 302 K CA -0.004 56.277 56.287 -0.011 0.000 0.962 302 K CB 0.428 33.005 32.500 0.128 0.000 0.953 302 K HN 0.346 nan 8.250 nan 0.000 0.475 303 K N 3.453 123.919 120.400 0.110 0.000 2.448 303 K HA -0.017 4.303 4.320 0.000 0.000 0.278 303 K C 0.171 176.938 176.600 0.279 0.000 1.009 303 K CA -0.044 56.322 56.287 0.131 0.000 0.995 303 K CB 0.493 33.025 32.500 0.053 0.000 0.917 303 K HN 0.537 nan 8.250 nan 0.000 0.481 304 Q N 1.456 121.408 119.800 0.253 0.000 2.317 304 Q HA -0.033 4.307 4.340 0.000 0.000 0.229 304 Q C 0.883 177.118 176.000 0.392 0.000 0.984 304 Q CA 0.046 56.067 55.803 0.365 0.000 0.911 304 Q CB 0.278 29.237 28.738 0.368 0.000 1.217 304 Q HN 0.610 nan 8.270 nan 0.000 0.501 305 Y N 1.381 121.879 120.300 0.330 0.000 2.151 305 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 305 Y C 2.155 178.073 175.900 0.030 0.000 1.166 305 Y CA 2.045 60.267 58.100 0.202 0.000 1.163 305 Y CB -0.340 38.188 38.460 0.114 0.000 0.974 305 Y HN 0.731 nan 8.280 nan 0.000 0.511 306 c N 0.379 118.923 118.600 -0.093 0.000 2.546 306 c HA 0.148 4.718 4.570 0.000 0.000 0.275 306 c C 1.693 175.711 174.090 -0.120 0.000 1.393 306 c CA 0.498 56.688 56.329 -0.232 0.000 1.703 306 c CB -1.625 40.868 42.510 -0.029 0.000 1.710 306 c HN 0.619 nan 8.230 nan 0.000 0.581 307 E N 1.170 121.329 120.200 -0.068 0.000 2.431 307 E HA 0.044 4.394 4.350 0.000 0.000 0.200 307 E C 0.994 177.523 176.600 -0.118 0.000 0.995 307 E CA 0.461 56.833 56.400 -0.047 0.000 0.915 307 E CB 0.464 30.171 29.700 0.012 0.000 0.930 307 E HN 0.839 nan 8.360 nan 0.000 0.496 308 T N -0.830 113.603 114.554 -0.202 0.000 2.882 308 T HA 0.410 4.760 4.350 0.000 0.000 0.287 308 T C 0.164 174.729 174.700 -0.224 0.000 1.014 308 T CA -0.532 61.418 62.100 -0.250 0.000 1.049 308 T CB 1.059 69.725 68.868 -0.337 0.000 1.001 308 T HN -0.079 nan 8.240 nan 0.000 0.525 309 L N 2.124 123.244 121.223 -0.172 0.000 2.296 309 L HA 0.435 4.775 4.340 0.000 0.000 0.286 309 L C 1.667 178.443 176.870 -0.157 0.000 1.023 309 L CA -0.917 53.848 54.840 -0.125 0.000 0.812 309 L CB 1.722 43.754 42.059 -0.045 0.000 1.223 309 L HN 0.882 nan 8.230 nan 0.000 0.421 310 K N 2.860 123.125 120.400 -0.226 0.000 2.057 310 K HA -0.071 4.249 4.320 0.000 0.000 0.207 310 K C 0.570 176.884 176.600 -0.476 0.000 1.049 310 K CA 1.665 57.708 56.287 -0.407 0.000 0.931 310 K CB 0.122 32.257 32.500 -0.609 0.000 0.714 310 K HN 0.428 nan 8.250 nan 0.000 0.440 311 F N 0.890 120.821 119.950 -0.032 0.000 2.983 311 F HA 0.329 4.856 4.527 0.000 0.000 0.307 311 F C 0.508 176.300 175.800 -0.013 0.000 1.218 311 F CA -0.662 57.326 58.000 -0.019 0.000 1.323 311 F CB 0.790 39.782 39.000 -0.014 0.000 0.989 311 F HN -0.056 nan 8.300 nan 0.000 0.509 312 G N 0.346 109.196 108.800 0.082 0.000 2.322 312 G HA2 0.434 4.394 3.960 0.000 0.000 0.309 312 G HA3 0.434 4.394 3.960 0.000 0.000 0.309 312 G C 1.026 175.967 174.900 0.068 0.000 1.121 312 G CA -0.369 44.775 45.100 0.073 0.000 0.886 312 G HN 0.311 nan 8.290 nan 0.000 0.447 313 I N 1.484 122.122 120.570 0.113 0.000 2.090 313 I HA -0.078 4.092 4.170 0.000 0.000 0.236 313 I C 0.807 176.911 176.117 -0.022 0.000 1.064 313 I CA 1.077 62.420 61.300 0.072 0.000 1.324 313 I CB -0.221 37.900 38.000 0.200 0.000 1.044 313 I HN 0.271 nan 8.210 nan 0.000 0.399 314 F N 0.000 119.944 119.950 -0.010 0.000 2.286 314 F HA 0.000 4.527 4.527 0.000 0.000 0.279 314 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 314 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574