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 3mh6_1_A DATA FIRST_RESID 11 DATA SEQUENCE QMPSLAPMLE KVMPSVVSIN VEGSTXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XQKFMALGSG VIIDADKGYV VTNNHVVDNA DATA SEQUENCE TVIKVQLSDG RKFDAKMVGK DPRSDIALIQ IQNPKNLTAI KMADSDALRV DATA SEQUENCE GDYTVAIGNP FGLGETVTSG IVSALGRSGL NAENYENFIQ TDAAINRGNS DATA SEQUENCE GGALVNLNGE LIGINTAILA PDGGNIGIGF AIPSNMVKNL TSQMVEYGQV DATA SEQUENCE KRGELGIMGT ELNSELAKAM KVDAQRGAFV SQVLPNSSAA KAGIKAGDVI DATA SEQUENCE TSLNGKPISS FAALRAQVGT MPVGSKLTLG LLRDGKQVNV NLELQQSSQN DATA SEQUENCE QVDSSSIFNG IEGAEMSNKG KDQGVVVNNV KTGTPAAQIG LKKGDVIIGA DATA SEQUENCE NQQAVKNIAE LRKVLDSKPS VLALNIQRGD STIYLLMQ 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.994 176.000 -0.011 0.000 1.003 11 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 11 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 12 M N 3.590 123.183 119.600 -0.012 0.000 2.078 12 M HA 0.472 4.952 4.480 0.000 0.000 0.320 12 M C -2.398 173.890 176.300 -0.019 0.000 0.969 12 M CA -1.657 53.635 55.300 -0.014 0.000 0.929 12 M CB 1.355 33.948 32.600 -0.011 0.000 1.504 12 M HN 0.005 nan 8.290 nan 0.000 0.419 13 P HA 0.110 nan 4.420 nan 0.000 0.262 13 P C -0.753 176.525 177.300 -0.037 0.000 1.182 13 P CA 0.222 63.300 63.100 -0.036 0.000 0.761 13 P CB 0.907 32.578 31.700 -0.048 0.000 0.795 14 S N 1.174 116.852 115.700 -0.037 0.000 2.656 14 S HA 0.493 4.963 4.470 0.000 0.000 0.273 14 S C 0.362 174.942 174.600 -0.033 0.000 1.168 14 S CA -0.791 57.390 58.200 -0.032 0.000 0.817 14 S CB 0.664 63.852 63.200 -0.020 0.000 1.146 14 S HN 0.282 nan 8.310 nan 0.000 0.475 15 L N 1.427 122.635 121.223 -0.025 0.000 2.577 15 L HA 0.386 4.726 4.340 0.000 0.000 0.225 15 L C 2.702 179.565 176.870 -0.012 0.000 1.053 15 L CA 0.610 55.437 54.840 -0.021 0.000 0.866 15 L CB -1.058 40.989 42.059 -0.019 0.000 1.132 15 L HN 0.780 nan 8.230 nan 0.000 0.486 16 A N 1.565 124.380 122.820 -0.009 0.000 1.957 16 A HA -0.239 4.081 4.320 0.000 0.000 0.224 16 A C -0.133 177.449 177.584 -0.004 0.000 1.287 16 A CA 2.554 54.588 52.037 -0.005 0.000 0.682 16 A CB -2.065 16.933 19.000 -0.004 0.000 0.833 16 A HN 0.270 nan 8.150 nan 0.000 0.482 17 P HA -0.244 nan 4.420 nan 0.000 0.214 17 P C 1.898 179.195 177.300 -0.004 0.000 1.169 17 P CA 1.901 64.997 63.100 -0.006 0.000 0.908 17 P CB -0.312 31.382 31.700 -0.010 0.000 0.791 18 M N -1.159 118.438 119.600 -0.006 0.000 2.200 18 M HA -0.073 4.407 4.480 0.000 0.000 0.265 18 M C 1.896 178.196 176.300 -0.000 0.000 1.066 18 M CA 1.712 57.010 55.300 -0.003 0.000 1.127 18 M CB -1.425 31.172 32.600 -0.004 0.000 1.379 18 M HN -0.107 nan 8.290 nan 0.000 0.420 19 L N 0.528 121.751 121.223 0.000 0.000 1.990 19 L HA -0.256 4.085 4.340 0.000 0.000 0.213 19 L C 2.386 179.259 176.870 0.004 0.000 1.072 19 L CA 1.979 56.821 54.840 0.003 0.000 0.755 19 L CB -1.065 40.996 42.059 0.003 0.000 0.889 19 L HN 0.291 nan 8.230 nan 0.000 0.432 20 E N 0.521 120.723 120.200 0.003 0.000 2.172 20 E HA -0.306 4.044 4.350 0.000 0.000 0.213 20 E C 2.032 178.635 176.600 0.005 0.000 1.051 20 E CA 2.153 58.555 56.400 0.004 0.000 0.860 20 E CB 0.026 29.727 29.700 0.002 0.000 0.755 20 E HN 0.418 nan 8.360 nan 0.000 0.462 21 K N -1.185 119.217 120.400 0.003 0.000 2.186 21 K HA 0.034 4.354 4.320 0.000 0.000 0.202 21 K C 1.968 178.571 176.600 0.004 0.000 1.052 21 K CA 0.938 57.227 56.287 0.003 0.000 0.965 21 K CB 0.420 32.921 32.500 0.002 0.000 0.746 21 K HN 0.011 nan 8.250 nan 0.000 0.457 22 V N 1.112 121.029 119.914 0.005 0.000 2.521 22 V HA -0.062 4.058 4.120 0.000 0.000 0.239 22 V C 2.081 178.180 176.094 0.008 0.000 1.053 22 V CA 0.803 63.107 62.300 0.006 0.000 1.073 22 V CB -0.206 31.621 31.823 0.007 0.000 0.746 22 V HN 0.214 nan 8.190 nan 0.000 0.476 23 M N 0.054 119.660 119.600 0.009 0.000 2.152 23 M HA -0.260 4.220 4.480 0.000 0.000 0.251 23 M C -0.194 176.113 176.300 0.013 0.000 1.080 23 M CA 2.736 58.042 55.300 0.011 0.000 1.079 23 M CB -1.701 30.906 32.600 0.011 0.000 1.317 23 M HN 0.264 nan 8.290 nan 0.000 0.404 24 P HA -0.186 nan 4.420 nan 0.000 0.218 24 P C 1.140 178.447 177.300 0.011 0.000 1.154 24 P CA 1.538 64.647 63.100 0.014 0.000 0.872 24 P CB -0.187 31.520 31.700 0.011 0.000 0.790 25 S N -1.008 114.696 115.700 0.007 0.000 2.954 25 S HA 0.117 4.587 4.470 0.000 0.000 0.234 25 S C 0.180 174.784 174.600 0.007 0.000 0.978 25 S CA -0.176 58.027 58.200 0.004 0.000 1.045 25 S CB -1.093 62.109 63.200 0.004 0.000 0.807 25 S HN -0.222 nan 8.310 nan 0.000 0.508 26 V N 0.804 120.725 119.914 0.011 0.000 2.971 26 V HA 0.674 4.794 4.120 0.000 0.000 0.309 26 V C -0.543 175.563 176.094 0.020 0.000 1.130 26 V CA -0.699 61.609 62.300 0.014 0.000 0.964 26 V CB 2.249 34.080 31.823 0.013 0.000 1.029 26 V HN 0.219 nan 8.190 nan 0.000 0.427 27 V N 0.414 120.341 119.914 0.021 0.000 3.078 27 V HA 0.830 4.950 4.120 0.000 0.000 0.311 27 V C -0.490 175.621 176.094 0.029 0.000 1.138 27 V CA -0.560 61.759 62.300 0.032 0.000 1.007 27 V CB 2.411 34.255 31.823 0.037 0.000 1.045 27 V HN 0.769 nan 8.190 nan 0.000 0.432 28 S N 3.888 119.611 115.700 0.037 0.000 2.422 28 S HA 0.686 5.156 4.470 0.000 0.000 0.308 28 S C -0.248 174.376 174.600 0.041 0.000 1.097 28 S CA -0.347 57.873 58.200 0.034 0.000 1.099 28 S CB 0.486 63.707 63.200 0.035 0.000 0.976 28 S HN 0.659 nan 8.310 nan 0.000 0.471 29 I N 3.997 124.589 120.570 0.037 0.000 2.331 29 I HA 0.304 4.474 4.170 0.000 0.000 0.292 29 I C -0.141 176.006 176.117 0.050 0.000 0.998 29 I CA -0.547 60.779 61.300 0.043 0.000 1.267 29 I CB 0.712 38.733 38.000 0.035 0.000 1.386 29 I HN 0.486 nan 8.210 nan 0.000 0.476 30 N N 6.414 125.146 118.700 0.053 0.000 2.342 30 N HA 0.564 5.304 4.740 0.000 0.000 0.293 30 N C -1.006 174.537 175.510 0.054 0.000 1.026 30 N CA -0.445 52.638 53.050 0.055 0.000 0.857 30 N CB 2.990 41.505 38.487 0.046 0.000 1.256 30 N HN 0.191 nan 8.380 nan 0.000 0.484 31 V N 0.964 120.919 119.914 0.069 0.000 2.735 31 V HA 0.443 4.563 4.120 0.000 0.000 0.310 31 V C -0.229 175.860 176.094 -0.007 0.000 1.061 31 V CA -0.734 61.605 62.300 0.064 0.000 0.913 31 V CB 2.593 34.506 31.823 0.151 0.000 1.005 31 V HN 0.589 nan 8.190 nan 0.000 0.428 32 E N 1.221 121.344 120.200 -0.128 0.000 2.256 32 E HA 0.730 5.080 4.350 0.000 0.000 0.268 32 E C -0.208 176.063 176.600 -0.548 0.000 0.877 32 E CA -0.316 55.880 56.400 -0.340 0.000 0.757 32 E CB 2.638 32.221 29.700 -0.195 0.000 1.183 32 E HN 0.953 nan 8.360 nan 0.000 0.418 33 G N 0.862 108.934 108.800 -1.213 0.000 2.731 33 G HA2 0.680 4.640 3.960 0.000 0.000 0.309 33 G HA3 0.680 4.640 3.960 0.000 0.000 0.309 33 G C -1.153 173.322 174.900 -0.707 0.000 1.273 33 G CA -0.156 44.395 45.100 -0.916 0.000 0.798 33 G HN 0.575 nan 8.290 nan 0.000 0.509 34 S N -2.308 113.390 115.700 -0.003 0.000 2.615 34 S HA 0.853 5.323 4.470 0.000 0.000 0.268 34 S C -0.884 173.876 174.600 0.267 0.000 1.146 34 S CA -0.044 58.286 58.200 0.216 0.000 0.818 34 S CB 1.651 64.889 63.200 0.063 0.000 1.111 34 S HN 1.263 nan 8.310 nan 0.000 0.465 83 K N 3.374 123.833 120.400 0.098 0.000 2.316 83 K HA 0.770 5.090 4.320 0.000 0.000 0.251 83 K C -1.536 175.147 176.600 0.138 0.000 0.934 83 K CA -0.754 55.570 56.287 0.063 0.000 0.802 83 K CB 1.256 33.758 32.500 0.003 0.000 1.171 83 K HN 0.612 nan 8.250 nan 0.000 0.426 84 F N 0.900 120.867 119.950 0.027 0.000 2.629 84 F HA 0.670 5.197 4.527 0.000 0.000 0.316 84 F C -1.418 174.401 175.800 0.031 0.000 1.081 84 F CA -1.228 56.790 58.000 0.029 0.000 0.954 84 F CB 1.556 40.575 39.000 0.032 0.000 1.337 84 F HN 0.330 nan 8.300 nan 0.000 0.474 85 M N 2.486 122.281 119.600 0.326 0.000 2.326 85 M HA 0.768 5.248 4.480 0.000 0.000 0.292 85 M C -0.845 175.622 176.300 0.279 0.000 1.081 85 M CA -0.474 54.945 55.300 0.198 0.000 0.919 85 M CB 2.312 34.970 32.600 0.096 0.000 1.634 85 M HN 1.043 nan 8.290 nan 0.000 0.451 86 A N 2.896 125.868 122.820 0.255 0.000 2.525 86 A HA 1.072 5.392 4.320 0.000 0.000 0.291 86 A C -1.799 175.868 177.584 0.139 0.000 1.268 86 A CA -0.785 51.374 52.037 0.204 0.000 0.712 86 A CB 1.894 21.036 19.000 0.237 0.000 1.320 86 A HN 1.048 nan 8.150 nan 0.000 0.456 87 L N -3.153 118.139 121.223 0.115 0.000 2.653 87 L HA 0.897 5.238 4.340 0.000 0.000 0.257 87 L C -0.348 176.559 176.870 0.063 0.000 0.969 87 L CA -0.084 54.806 54.840 0.083 0.000 0.869 87 L CB 1.410 43.514 42.059 0.075 0.000 1.439 87 L HN 1.462 nan 8.230 nan 0.000 0.414 88 G N 0.641 109.465 108.800 0.041 0.000 2.933 88 G HA2 0.794 4.754 3.960 0.000 0.000 0.203 88 G HA3 0.794 4.754 3.960 0.000 0.000 0.203 88 G C -1.463 173.441 174.900 0.008 0.000 1.170 88 G CA -0.244 44.866 45.100 0.017 0.000 0.880 88 G HN 0.791 nan 8.290 nan 0.000 0.573 89 S N -1.624 114.074 115.700 -0.003 0.000 2.537 89 S HA 0.781 5.251 4.470 0.000 0.000 0.270 89 S C -0.332 174.268 174.600 -0.001 0.000 1.142 89 S CA -0.108 58.092 58.200 0.001 0.000 0.870 89 S CB 1.790 64.987 63.200 -0.005 0.000 1.112 89 S HN 1.388 nan 8.310 nan 0.000 0.466 90 G N 0.198 109.003 108.800 0.008 0.000 2.680 90 G HA2 0.740 4.700 3.960 0.000 0.000 0.290 90 G HA3 0.740 4.700 3.960 0.000 0.000 0.290 90 G C -1.757 173.150 174.900 0.010 0.000 1.355 90 G CA -0.775 44.329 45.100 0.008 0.000 0.903 90 G HN 0.701 nan 8.290 nan 0.000 0.474 91 V N 0.701 120.621 119.914 0.011 0.000 2.577 91 V HA 0.371 4.491 4.120 0.000 0.000 0.303 91 V C -0.133 175.971 176.094 0.016 0.000 1.042 91 V CA -0.594 61.713 62.300 0.012 0.000 0.872 91 V CB 1.555 33.386 31.823 0.013 0.000 0.998 91 V HN 0.686 nan 8.190 nan 0.000 0.423 92 I N 5.155 125.731 120.570 0.010 0.000 2.588 92 I HA 0.141 4.311 4.170 0.000 0.000 0.283 92 I C 0.643 176.774 176.117 0.023 0.000 1.119 92 I CA 0.257 61.562 61.300 0.009 0.000 1.419 92 I CB 0.539 38.529 38.000 -0.015 0.000 1.394 92 I HN 0.495 nan 8.210 nan 0.000 0.562 93 I N 2.312 122.912 120.570 0.050 0.000 3.673 93 I HA 0.142 4.312 4.170 0.000 0.000 0.281 93 I C 0.566 176.724 176.117 0.067 0.000 1.182 93 I CA 0.900 62.237 61.300 0.061 0.000 1.391 93 I CB -0.422 37.628 38.000 0.083 0.000 1.383 93 I HN 0.516 nan 8.210 nan 0.000 0.456 94 D N 1.557 122.014 120.400 0.095 0.000 2.440 94 D HA 0.468 5.108 4.640 0.000 0.000 0.239 94 D C 0.896 177.165 176.300 -0.052 0.000 1.084 94 D CA -0.078 53.947 54.000 0.041 0.000 0.843 94 D CB 2.393 43.256 40.800 0.105 0.000 1.097 94 D HN 0.089 nan 8.370 nan 0.000 0.531 95 A N 3.869 126.659 122.820 -0.050 0.000 1.940 95 A HA -0.200 4.120 4.320 0.000 0.000 0.219 95 A C 1.738 179.253 177.584 -0.115 0.000 1.176 95 A CA 1.556 53.548 52.037 -0.073 0.000 0.631 95 A CB -0.160 18.811 19.000 -0.049 0.000 0.814 95 A HN 0.697 nan 8.150 nan 0.000 0.446 96 D N -0.737 119.592 120.400 -0.119 0.000 2.120 96 D HA -0.117 4.523 4.640 0.000 0.000 0.202 96 D C 1.476 177.643 176.300 -0.221 0.000 0.972 96 D CA 1.054 54.971 54.000 -0.139 0.000 0.837 96 D CB -0.060 40.677 40.800 -0.105 0.000 0.989 96 D HN 0.164 nan 8.370 nan 0.000 0.469 97 K N 0.199 120.400 120.400 -0.333 0.000 2.217 97 K HA 0.026 4.347 4.320 0.000 0.000 0.202 97 K C 1.394 177.648 176.600 -0.576 0.000 1.051 97 K CA 0.932 56.861 56.287 -0.595 0.000 0.952 97 K CB -0.568 31.207 32.500 -1.208 0.000 0.736 97 K HN 0.334 nan 8.250 nan 0.000 0.453 98 G N 1.494 110.050 108.800 -0.408 0.000 2.291 98 G HA2 -0.267 3.693 3.960 0.000 0.000 0.271 98 G HA3 -0.267 3.693 3.960 0.000 0.000 0.271 98 G C -0.635 174.167 174.900 -0.163 0.000 1.099 98 G CA -0.302 44.630 45.100 -0.279 0.000 0.919 98 G HN 0.365 nan 8.290 nan 0.000 0.496 99 Y N -0.253 120.005 120.300 -0.069 0.000 2.535 99 Y HA 0.440 4.990 4.550 0.000 0.000 0.349 99 Y C 0.987 176.860 175.900 -0.045 0.000 0.992 99 Y CA -1.178 56.892 58.100 -0.051 0.000 1.248 99 Y CB 1.024 39.459 38.460 -0.041 0.000 1.124 99 Y HN 0.142 nan 8.280 nan 0.000 0.520 100 V N 4.719 124.713 119.914 0.132 0.000 2.966 100 V HA 0.462 4.582 4.120 0.000 0.000 0.317 100 V C -0.232 175.885 176.094 0.039 0.000 1.070 100 V CA -0.752 61.583 62.300 0.058 0.000 1.008 100 V CB 2.040 33.882 31.823 0.031 0.000 1.070 100 V HN 0.442 nan 8.190 nan 0.000 0.457 101 V N 1.489 121.414 119.914 0.017 0.000 3.126 101 V HA 0.947 5.067 4.120 0.000 0.000 0.314 101 V C -0.421 175.669 176.094 -0.007 0.000 1.138 101 V CA 0.205 62.504 62.300 -0.001 0.000 1.034 101 V CB 2.638 34.458 31.823 -0.005 0.000 1.075 101 V HN 1.138 nan 8.190 nan 0.000 0.442 102 T N 1.935 116.476 114.554 -0.021 0.000 2.774 102 T HA 0.272 4.622 4.350 0.000 0.000 0.325 102 T C -1.228 173.427 174.700 -0.074 0.000 1.753 102 T CA -0.576 61.498 62.100 -0.044 0.000 1.024 102 T CB 0.749 69.590 68.868 -0.044 0.000 1.628 102 T HN 0.862 nan 8.240 nan 0.000 0.497 103 N N 2.705 121.319 118.700 -0.144 0.000 2.411 103 N HA 0.055 4.795 4.740 0.000 0.000 0.265 103 N C 1.389 176.759 175.510 -0.232 0.000 1.266 103 N CA 0.128 53.032 53.050 -0.243 0.000 0.889 103 N CB 0.418 38.531 38.487 -0.623 0.000 1.069 103 N HN 0.659 nan 8.380 nan 0.000 0.476 104 N N 2.340 120.983 118.700 -0.095 0.000 2.132 104 N HA -0.320 4.420 4.740 0.000 0.000 0.191 104 N C 1.659 177.161 175.510 -0.014 0.000 1.015 104 N CA 1.435 54.468 53.050 -0.029 0.000 0.864 104 N CB -0.082 38.419 38.487 0.025 0.000 1.006 104 N HN 0.710 nan 8.380 nan 0.000 0.430 105 H N -1.539 117.553 119.070 0.037 0.000 2.560 105 H HA 0.001 4.557 4.556 0.000 0.000 0.283 105 H C 1.159 176.500 175.328 0.022 0.000 1.028 105 H CA 1.137 57.200 56.048 0.024 0.000 1.221 105 H CB 0.013 29.789 29.762 0.022 0.000 1.363 105 H HN 0.225 nan 8.280 nan 0.000 0.594 106 V N 0.618 120.451 119.914 -0.135 0.000 3.174 106 V HA -0.054 4.066 4.120 0.000 0.000 0.254 106 V C 2.177 178.304 176.094 0.055 0.000 1.120 106 V CA 0.820 63.108 62.300 -0.020 0.000 1.114 106 V CB 0.727 32.478 31.823 -0.120 0.000 0.756 106 V HN 0.373 nan 8.190 nan 0.000 0.467 107 V N -0.541 119.399 119.914 0.042 0.000 3.556 107 V HA 0.281 4.401 4.120 0.000 0.000 0.287 107 V C 0.417 176.578 176.094 0.111 0.000 1.422 107 V CA 0.012 62.361 62.300 0.080 0.000 1.038 107 V CB 0.476 32.324 31.823 0.042 0.000 0.850 107 V HN 0.513 nan 8.190 nan 0.000 0.437 108 D N 2.034 122.494 120.400 0.099 0.000 2.531 108 D HA 0.046 4.686 4.640 0.000 0.000 0.239 108 D C 0.646 177.039 176.300 0.156 0.000 1.144 108 D CA 1.046 55.105 54.000 0.099 0.000 0.869 108 D CB 0.090 40.935 40.800 0.075 0.000 1.160 108 D HN 0.437 nan 8.370 nan 0.000 0.484 109 N N 1.248 120.034 118.700 0.144 0.000 2.776 109 N HA -0.183 4.558 4.740 0.000 0.000 0.249 109 N C -1.024 174.627 175.510 0.236 0.000 1.111 109 N CA 0.882 54.043 53.050 0.186 0.000 0.711 109 N CB -1.580 37.036 38.487 0.215 0.000 1.065 109 N HN 0.441 nan 8.380 nan 0.000 0.556 110 A N -0.370 122.550 122.820 0.167 0.000 2.309 110 A HA 0.516 4.836 4.320 0.000 0.000 0.290 110 A C 1.420 179.023 177.584 0.033 0.000 1.206 110 A CA 0.195 52.297 52.037 0.109 0.000 0.850 110 A CB 0.527 19.587 19.000 0.100 0.000 1.118 110 A HN 0.212 nan 8.150 nan 0.000 0.523 111 T N 1.501 116.032 114.554 -0.038 0.000 2.755 111 T HA 0.060 4.410 4.350 0.000 0.000 0.251 111 T C 0.531 175.216 174.700 -0.026 0.000 1.044 111 T CA 1.160 63.238 62.100 -0.037 0.000 1.154 111 T CB -0.032 68.787 68.868 -0.082 0.000 0.866 111 T HN 0.361 nan 8.240 nan 0.000 0.416 112 V N 2.797 122.680 119.914 -0.050 0.000 2.495 112 V HA 0.596 4.716 4.120 0.000 0.000 0.298 112 V C -0.987 175.100 176.094 -0.012 0.000 1.031 112 V CA -0.999 61.287 62.300 -0.024 0.000 0.871 112 V CB 1.463 33.268 31.823 -0.030 0.000 0.988 112 V HN 0.456 nan 8.190 nan 0.000 0.432 113 I N 3.289 123.868 120.570 0.014 0.000 2.478 113 I HA 0.679 4.849 4.170 0.000 0.000 0.287 113 I C -0.756 175.387 176.117 0.042 0.000 1.042 113 I CA -0.633 60.685 61.300 0.030 0.000 1.067 113 I CB 1.766 39.790 38.000 0.041 0.000 1.233 113 I HN 0.387 nan 8.210 nan 0.000 0.431 114 K N 5.384 125.810 120.400 0.044 0.000 2.259 114 K HA 0.762 5.082 4.320 0.000 0.000 0.249 114 K C -1.170 175.473 176.600 0.072 0.000 0.942 114 K CA -1.010 55.313 56.287 0.059 0.000 0.816 114 K CB 3.239 35.764 32.500 0.041 0.000 1.155 114 K HN 0.484 nan 8.250 nan 0.000 0.428 115 V N 2.014 121.991 119.914 0.105 0.000 2.495 115 V HA 0.284 4.404 4.120 0.000 0.000 0.298 115 V C -0.438 175.736 176.094 0.134 0.000 1.031 115 V CA -0.854 61.513 62.300 0.111 0.000 0.871 115 V CB 1.478 33.369 31.823 0.114 0.000 0.988 115 V HN 0.732 nan 8.190 nan 0.000 0.432 116 Q N 3.254 123.113 119.800 0.098 0.000 2.309 116 Q HA 0.678 5.018 4.340 0.000 0.000 0.264 116 Q C -1.297 174.758 176.000 0.093 0.000 1.008 116 Q CA -0.564 55.293 55.803 0.090 0.000 0.853 116 Q CB 2.021 30.792 28.738 0.055 0.000 1.314 116 Q HN 0.720 nan 8.270 nan 0.000 0.448 117 L N 1.147 122.433 121.223 0.105 0.000 2.472 117 L HA 0.289 4.629 4.340 0.000 0.000 0.256 117 L C 1.424 178.330 176.870 0.060 0.000 1.111 117 L CA -0.062 54.834 54.840 0.093 0.000 0.800 117 L CB 1.282 43.419 42.059 0.130 0.000 1.286 117 L HN 0.977 nan 8.230 nan 0.000 0.479 118 S N -1.057 114.672 115.700 0.049 0.000 2.442 118 S HA -0.147 4.323 4.470 0.000 0.000 0.236 118 S C 0.700 175.321 174.600 0.035 0.000 1.007 118 S CA 1.111 59.332 58.200 0.036 0.000 0.965 118 S CB -0.418 62.800 63.200 0.029 0.000 0.773 118 S HN 0.794 nan 8.310 nan 0.000 0.504 119 D N -0.767 119.659 120.400 0.043 0.000 2.501 119 D HA 0.427 5.067 4.640 0.000 0.000 0.226 119 D C 1.184 177.504 176.300 0.033 0.000 1.198 119 D CA 0.147 54.168 54.000 0.036 0.000 0.830 119 D CB -0.103 40.720 40.800 0.039 0.000 1.014 119 D HN 0.427 nan 8.370 nan 0.000 0.496 120 G N 0.477 109.297 108.800 0.034 0.000 2.241 120 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 120 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 120 G C 0.422 175.327 174.900 0.008 0.000 0.998 120 G CA -0.251 44.861 45.100 0.019 0.000 0.621 120 G HN 0.428 nan 8.290 nan 0.000 0.519 121 R N 0.950 121.463 120.500 0.023 0.000 2.623 121 R HA 0.401 4.741 4.340 0.000 0.000 0.271 121 R C 0.029 176.309 176.300 -0.033 0.000 1.043 121 R CA 0.449 56.531 56.100 -0.031 0.000 1.083 121 R CB 0.386 30.717 30.300 0.052 0.000 0.974 121 R HN 0.262 nan 8.270 nan 0.000 0.436 122 K N 2.907 123.198 120.400 -0.182 0.000 2.244 122 K HA 0.369 4.689 4.320 0.000 0.000 0.260 122 K C -0.961 175.455 176.600 -0.306 0.000 0.951 122 K CA -0.362 55.854 56.287 -0.119 0.000 0.826 122 K CB 1.288 33.738 32.500 -0.084 0.000 1.108 122 K HN 0.276 nan 8.250 nan 0.000 0.433 123 F N 0.463 120.415 119.950 0.004 0.000 2.598 123 F HA 0.303 4.830 4.527 0.000 0.000 0.327 123 F C 0.139 175.942 175.800 0.005 0.000 1.057 123 F CA -0.812 57.190 58.000 0.002 0.000 0.957 123 F CB 1.743 40.743 39.000 0.001 0.000 1.278 123 F HN 0.359 nan 8.300 nan 0.000 0.484 124 D N 1.044 121.576 120.400 0.219 0.000 2.163 124 D HA 0.648 5.288 4.640 0.000 0.000 0.248 124 D C -0.741 175.631 176.300 0.120 0.000 1.035 124 D CA -0.037 54.039 54.000 0.126 0.000 0.872 124 D CB 1.863 42.710 40.800 0.079 0.000 1.183 124 D HN 0.629 nan 8.370 nan 0.000 0.445 125 A N 1.895 124.765 122.820 0.083 0.000 2.430 125 A HA 0.774 5.094 4.320 0.000 0.000 0.300 125 A C -0.677 176.938 177.584 0.052 0.000 1.124 125 A CA -0.699 51.377 52.037 0.065 0.000 0.766 125 A CB 1.726 20.762 19.000 0.060 0.000 1.328 125 A HN 0.306 nan 8.150 nan 0.000 0.424 126 K N 0.251 120.681 120.400 0.050 0.000 2.426 126 K HA 0.460 4.780 4.320 0.000 0.000 0.251 126 K C -0.856 175.770 176.600 0.043 0.000 0.941 126 K CA -0.923 55.391 56.287 0.045 0.000 0.808 126 K CB 1.989 34.515 32.500 0.043 0.000 1.265 126 K HN 0.769 nan 8.250 nan 0.000 0.432 127 M N 1.498 121.119 119.600 0.035 0.000 2.252 127 M HA 0.010 4.490 4.480 0.000 0.000 0.333 127 M C 0.017 176.330 176.300 0.021 0.000 1.111 127 M CA 0.694 56.010 55.300 0.027 0.000 1.140 127 M CB 0.355 32.969 32.600 0.023 0.000 1.538 127 M HN 0.402 nan 8.290 nan 0.000 0.448 128 V N 2.509 122.427 119.914 0.007 0.000 3.440 128 V HA 0.520 4.640 4.120 0.000 0.000 0.301 128 V C 0.164 176.240 176.094 -0.030 0.000 1.555 128 V CA 0.193 62.487 62.300 -0.009 0.000 1.095 128 V CB 0.016 31.831 31.823 -0.014 0.000 0.936 128 V HN 1.126 nan 8.190 nan 0.000 0.452 129 G N 1.796 110.583 108.800 -0.021 0.000 2.220 129 G HA2 0.261 4.221 3.960 0.000 0.000 0.232 129 G HA3 0.261 4.221 3.960 0.000 0.000 0.232 129 G C -1.190 173.699 174.900 -0.018 0.000 1.680 129 G CA -0.681 44.406 45.100 -0.022 0.000 0.922 129 G HN 0.306 nan 8.290 nan 0.000 0.723 130 K N 0.868 121.262 120.400 -0.009 0.000 2.316 130 K HA 0.803 5.123 4.320 0.000 0.000 0.251 130 K C -1.556 175.044 176.600 -0.001 0.000 0.934 130 K CA -1.046 55.240 56.287 -0.001 0.000 0.802 130 K CB 3.097 35.604 32.500 0.011 0.000 1.171 130 K HN 0.273 nan 8.250 nan 0.000 0.426 131 D N 3.159 123.561 120.400 0.003 0.000 2.552 131 D HA 0.271 4.912 4.640 0.000 0.000 0.285 131 D C -2.165 174.154 176.300 0.032 0.000 1.206 131 D CA -2.214 51.790 54.000 0.007 0.000 0.826 131 D CB 1.447 42.237 40.800 -0.016 0.000 1.179 131 D HN 0.273 nan 8.370 nan 0.000 0.508 132 P HA 0.049 nan 4.420 nan 0.000 0.244 132 P C 1.080 178.428 177.300 0.081 0.000 1.211 132 P CA 0.459 63.598 63.100 0.064 0.000 0.760 132 P CB 0.203 31.937 31.700 0.056 0.000 0.961 133 R N -0.552 120.005 120.500 0.094 0.000 2.080 133 R HA 0.030 4.370 4.340 0.000 0.000 0.222 133 R C 1.727 178.133 176.300 0.177 0.000 1.107 133 R CA 1.791 57.983 56.100 0.155 0.000 0.980 133 R CB -0.382 30.064 30.300 0.242 0.000 0.879 133 R HN 0.257 nan 8.270 nan 0.000 0.439 134 S N -0.358 115.419 115.700 0.129 0.000 2.559 134 S HA 0.078 4.548 4.470 0.000 0.000 0.226 134 S C 0.019 174.671 174.600 0.086 0.000 1.000 134 S CA 0.057 58.314 58.200 0.095 0.000 0.948 134 S CB 0.553 63.775 63.200 0.037 0.000 0.870 134 S HN 0.297 nan 8.310 nan 0.000 0.497 135 D N 0.499 120.953 120.400 0.090 0.000 2.907 135 D HA -0.141 4.499 4.640 0.000 0.000 0.226 135 D C -0.512 175.818 176.300 0.050 0.000 1.141 135 D CA 0.503 54.562 54.000 0.099 0.000 0.779 135 D CB -1.618 39.293 40.800 0.186 0.000 1.095 135 D HN 0.400 nan 8.370 nan 0.000 0.430 136 I N 0.027 120.611 120.570 0.024 0.000 2.793 136 I HA 0.794 4.964 4.170 0.000 0.000 0.313 136 I C 0.722 176.831 176.117 -0.013 0.000 0.998 136 I CA -0.929 60.370 61.300 -0.002 0.000 1.140 136 I CB 1.282 39.276 38.000 -0.009 0.000 1.327 136 I HN 0.228 nan 8.210 nan 0.000 0.491 137 A N 4.153 126.959 122.820 -0.023 0.000 2.541 137 A HA 0.472 4.792 4.320 0.000 0.000 0.285 137 A C -1.257 176.311 177.584 -0.027 0.000 1.058 137 A CA -0.441 51.583 52.037 -0.022 0.000 0.886 137 A CB 0.711 19.703 19.000 -0.014 0.000 1.411 137 A HN 0.509 nan 8.150 nan 0.000 0.403 138 L N 4.428 125.626 121.223 -0.043 0.000 2.367 138 L HA 0.747 5.088 4.340 0.000 0.000 0.275 138 L C -0.001 176.853 176.870 -0.026 0.000 1.129 138 L CA 0.118 54.922 54.840 -0.060 0.000 0.839 138 L CB 0.450 42.427 42.059 -0.137 0.000 1.133 138 L HN 0.668 nan 8.230 nan 0.000 0.453 139 I N 1.751 122.328 120.570 0.010 0.000 2.934 139 I HA 0.607 4.777 4.170 0.000 0.000 0.306 139 I C -1.120 175.064 176.117 0.112 0.000 1.110 139 I CA -0.824 60.504 61.300 0.046 0.000 1.019 139 I CB 2.096 40.119 38.000 0.039 0.000 1.227 139 I HN 0.721 nan 8.210 nan 0.000 0.434 140 Q N 3.242 123.115 119.800 0.122 0.000 2.416 140 Q HA 0.641 4.981 4.340 0.000 0.000 0.279 140 Q C -1.664 174.362 176.000 0.043 0.000 1.101 140 Q CA -1.023 54.865 55.803 0.141 0.000 0.830 140 Q CB 2.906 31.769 28.738 0.207 0.000 1.402 140 Q HN 0.760 nan 8.270 nan 0.000 0.445 141 I N 2.878 123.429 120.570 -0.031 0.000 2.377 141 I HA 0.175 4.345 4.170 0.000 0.000 0.293 141 I C -0.494 175.598 176.117 -0.041 0.000 0.987 141 I CA -0.920 60.344 61.300 -0.061 0.000 1.185 141 I CB 1.730 39.598 38.000 -0.221 0.000 1.341 141 I HN 0.463 nan 8.210 nan 0.000 0.455 142 Q N 6.256 126.084 119.800 0.048 0.000 2.324 142 Q HA 0.151 4.491 4.340 0.000 0.000 0.257 142 Q C -0.345 175.729 176.000 0.124 0.000 1.080 142 Q CA 0.181 56.028 55.803 0.072 0.000 0.907 142 Q CB 0.129 28.921 28.738 0.090 0.000 1.274 142 Q HN 0.512 nan 8.270 nan 0.000 0.434 143 N N 1.851 120.584 118.700 0.056 0.000 2.765 143 N HA -0.095 4.645 4.740 0.000 0.000 0.254 143 N C -2.564 172.975 175.510 0.048 0.000 1.094 143 N CA 0.061 53.159 53.050 0.080 0.000 0.680 143 N CB -0.463 38.115 38.487 0.150 0.000 0.902 143 N HN 0.387 nan 8.380 nan 0.000 0.557 144 P HA 0.146 nan 4.420 nan 0.000 0.271 144 P C -0.436 176.786 177.300 -0.130 0.000 1.233 144 P CA 0.614 63.553 63.100 -0.269 0.000 0.764 144 P CB 0.707 32.247 31.700 -0.266 0.000 0.825 145 K N 3.097 123.444 120.400 -0.088 0.000 2.507 145 K HA 0.231 4.551 4.320 0.000 0.000 0.251 145 K C -0.220 176.392 176.600 0.020 0.000 0.943 145 K CA -0.778 55.520 56.287 0.018 0.000 0.794 145 K CB 1.412 33.982 32.500 0.116 0.000 1.188 145 K HN 0.307 nan 8.250 nan 0.000 0.428 146 N N 1.609 120.308 118.700 -0.002 0.000 2.727 146 N HA -0.199 4.541 4.740 0.000 0.000 0.251 146 N C -0.675 174.828 175.510 -0.011 0.000 1.040 146 N CA 0.639 53.692 53.050 0.004 0.000 0.712 146 N CB -1.005 37.502 38.487 0.033 0.000 0.912 146 N HN 0.350 nan 8.380 nan 0.000 0.545 147 L N 0.003 121.196 121.223 -0.051 0.000 2.472 147 L HA 0.531 4.871 4.340 0.000 0.000 0.256 147 L C 1.130 177.975 176.870 -0.041 0.000 1.111 147 L CA 0.137 54.936 54.840 -0.068 0.000 0.800 147 L CB 0.769 42.752 42.059 -0.127 0.000 1.286 147 L HN 0.123 nan 8.230 nan 0.000 0.479 148 T N 0.833 115.364 114.554 -0.038 0.000 3.008 148 T HA 0.641 4.991 4.350 0.000 0.000 0.328 148 T C 0.010 174.698 174.700 -0.020 0.000 1.020 148 T CA -0.498 61.589 62.100 -0.021 0.000 1.043 148 T CB 1.173 70.036 68.868 -0.008 0.000 1.010 148 T HN 0.735 nan 8.240 nan 0.000 0.466 149 A N 3.376 126.184 122.820 -0.019 0.000 2.245 149 A HA 0.806 5.126 4.320 0.000 0.000 0.279 149 A C 0.134 177.717 177.584 -0.001 0.000 1.290 149 A CA -0.392 51.640 52.037 -0.009 0.000 0.819 149 A CB 0.199 19.195 19.000 -0.006 0.000 1.173 149 A HN 0.856 nan 8.150 nan 0.000 0.508 150 I N -1.656 118.918 120.570 0.006 0.000 2.722 150 I HA 0.369 4.539 4.170 0.000 0.000 0.295 150 I C -0.835 175.287 176.117 0.009 0.000 1.161 150 I CA -0.765 60.539 61.300 0.007 0.000 1.032 150 I CB 1.876 39.882 38.000 0.010 0.000 1.244 150 I HN 0.666 nan 8.210 nan 0.000 0.421 151 K N 7.317 127.722 120.400 0.008 0.000 2.298 151 K HA 0.408 4.728 4.320 0.000 0.000 0.280 151 K C -0.667 175.939 176.600 0.010 0.000 1.032 151 K CA -0.185 56.106 56.287 0.008 0.000 0.958 151 K CB 1.007 33.512 32.500 0.007 0.000 0.978 151 K HN 0.542 nan 8.250 nan 0.000 0.472 152 M N 1.776 121.382 119.600 0.010 0.000 2.478 152 M HA 0.398 4.878 4.480 0.000 0.000 0.327 152 M C -0.198 176.108 176.300 0.011 0.000 1.187 152 M CA -0.577 54.729 55.300 0.011 0.000 1.022 152 M CB 1.951 34.556 32.600 0.009 0.000 1.629 152 M HN 0.768 nan 8.290 nan 0.000 0.461 153 A N 0.810 123.637 122.820 0.013 0.000 2.309 153 A HA 0.488 4.808 4.320 0.000 0.000 0.317 153 A C -1.025 176.566 177.584 0.012 0.000 1.134 153 A CA -0.578 51.467 52.037 0.013 0.000 0.866 153 A CB 0.940 19.950 19.000 0.017 0.000 1.329 153 A HN 0.717 nan 8.150 nan 0.000 0.477 154 D N 0.541 120.948 120.400 0.011 0.000 2.441 154 D HA 0.210 4.850 4.640 0.000 0.000 0.221 154 D C 1.483 177.790 176.300 0.012 0.000 1.156 154 D CA 0.598 54.603 54.000 0.009 0.000 0.896 154 D CB 0.557 41.361 40.800 0.006 0.000 1.028 154 D HN 0.448 nan 8.370 nan 0.000 0.509 155 S N 2.597 118.304 115.700 0.013 0.000 2.440 155 S HA -0.225 4.245 4.470 0.000 0.000 0.240 155 S C 1.177 175.786 174.600 0.015 0.000 1.014 155 S CA 0.894 59.104 58.200 0.017 0.000 0.980 155 S CB 0.058 63.269 63.200 0.018 0.000 0.775 155 S HN 0.369 nan 8.310 nan 0.000 0.499 156 D N 2.379 122.784 120.400 0.009 0.000 2.149 156 D HA 0.166 4.807 4.640 0.000 0.000 0.201 156 D C 1.793 178.098 176.300 0.009 0.000 0.972 156 D CA 1.344 55.347 54.000 0.006 0.000 0.835 156 D CB -0.530 40.270 40.800 0.000 0.000 0.966 156 D HN 0.610 nan 8.370 nan 0.000 0.476 157 A N 0.384 123.210 122.820 0.010 0.000 2.327 157 A HA 0.163 4.483 4.320 0.000 0.000 0.228 157 A C 0.844 178.436 177.584 0.015 0.000 1.275 157 A CA -0.167 51.876 52.037 0.011 0.000 0.875 157 A CB -0.544 18.462 19.000 0.010 0.000 0.925 157 A HN 0.142 nan 8.150 nan 0.000 0.493 158 L N 0.086 121.319 121.223 0.017 0.000 2.452 158 L HA 0.276 4.617 4.340 0.000 0.000 0.267 158 L C 0.748 177.627 176.870 0.015 0.000 1.188 158 L CA -0.019 54.833 54.840 0.019 0.000 0.821 158 L CB 0.653 42.726 42.059 0.023 0.000 1.102 158 L HN 0.384 nan 8.230 nan 0.000 0.470 159 R N 0.645 121.152 120.500 0.013 0.000 2.795 159 R HA 0.286 4.626 4.340 0.000 0.000 0.275 159 R C 0.652 176.949 176.300 -0.005 0.000 0.981 159 R CA -0.769 55.334 56.100 0.005 0.000 0.917 159 R CB 2.109 32.412 30.300 0.004 0.000 1.202 159 R HN 0.409 nan 8.270 nan 0.000 0.469 160 V N 1.350 121.258 119.914 -0.010 0.000 2.332 160 V HA -0.184 3.936 4.120 0.000 0.000 0.248 160 V C 1.797 177.857 176.094 -0.057 0.000 1.055 160 V CA 2.548 64.835 62.300 -0.022 0.000 1.038 160 V CB -0.343 31.470 31.823 -0.016 0.000 0.651 160 V HN 1.035 nan 8.190 nan 0.000 0.450 161 G N -0.732 108.028 108.800 -0.068 0.000 2.920 161 G HA2 -0.039 3.921 3.960 0.000 0.000 0.208 161 G HA3 -0.039 3.921 3.960 0.000 0.000 0.208 161 G C 0.316 175.092 174.900 -0.206 0.000 1.159 161 G CA -0.142 44.880 45.100 -0.130 0.000 0.784 161 G HN 0.469 nan 8.290 nan 0.000 0.535 162 D N -0.084 120.246 120.400 -0.117 0.000 2.357 162 D HA 0.205 4.845 4.640 0.000 0.000 0.242 162 D C -0.315 175.912 176.300 -0.121 0.000 1.153 162 D CA 0.174 54.140 54.000 -0.058 0.000 0.918 162 D CB 0.806 41.623 40.800 0.028 0.000 1.181 162 D HN 0.128 nan 8.370 nan 0.000 0.435 163 Y N -0.114 120.187 120.300 0.003 0.000 2.316 163 Y HA 0.343 4.893 4.550 0.000 0.000 0.324 163 Y C 1.237 177.138 175.900 0.001 0.000 1.267 163 Y CA -0.428 57.672 58.100 0.001 0.000 1.311 163 Y CB 1.264 39.724 38.460 0.000 0.000 1.267 163 Y HN 0.192 nan 8.280 nan 0.000 0.516 164 T N -1.037 113.610 114.554 0.155 0.000 2.894 164 T HA 0.648 4.998 4.350 0.000 0.000 0.309 164 T C -1.378 173.363 174.700 0.069 0.000 1.208 164 T CA -0.904 61.248 62.100 0.087 0.000 1.016 164 T CB 1.103 70.000 68.868 0.047 0.000 1.192 164 T HN 0.828 nan 8.240 nan 0.000 0.491 165 V N -0.072 119.871 119.914 0.047 0.000 2.735 165 V HA 0.985 5.105 4.120 0.000 0.000 0.310 165 V C -0.593 175.513 176.094 0.020 0.000 1.061 165 V CA -0.669 61.650 62.300 0.031 0.000 0.913 165 V CB 1.119 32.958 31.823 0.026 0.000 1.005 165 V HN 1.614 nan 8.190 nan 0.000 0.428 166 A N 6.517 129.343 122.820 0.011 0.000 2.343 166 A HA 0.933 5.253 4.320 0.000 0.000 0.316 166 A C -0.640 176.944 177.584 0.000 0.000 1.104 166 A CA -0.767 51.272 52.037 0.004 0.000 0.768 166 A CB 0.987 19.983 19.000 -0.005 0.000 1.213 166 A HN 1.085 nan 8.150 nan 0.000 0.456 167 I N 0.883 121.453 120.570 0.001 0.000 2.797 167 I HA 0.928 5.098 4.170 0.000 0.000 0.307 167 I C 0.563 176.675 176.117 -0.007 0.000 1.033 167 I CA -0.872 60.427 61.300 -0.001 0.000 1.071 167 I CB 2.480 40.483 38.000 0.005 0.000 1.255 167 I HN 0.887 nan 8.210 nan 0.000 0.445 168 G N 1.759 110.552 108.800 -0.011 0.000 2.316 168 G HA2 0.115 4.075 3.960 0.000 0.000 0.296 168 G HA3 0.115 4.075 3.960 0.000 0.000 0.296 168 G C -1.944 172.943 174.900 -0.021 0.000 1.399 168 G CA -0.758 44.331 45.100 -0.018 0.000 0.833 168 G HN 0.583 nan 8.290 nan 0.000 0.565 169 N N 1.565 120.252 118.700 -0.022 0.000 3.229 169 N HA 0.423 5.163 4.740 0.000 0.000 0.275 169 N C -2.346 173.135 175.510 -0.049 0.000 1.225 169 N CA -1.897 51.145 53.050 -0.013 0.000 1.119 169 N CB 0.771 39.263 38.487 0.009 0.000 1.392 169 N HN 0.259 nan 8.380 nan 0.000 0.520 170 P HA 0.168 nan 4.420 nan 0.000 0.281 170 P C -0.238 176.966 177.300 -0.160 0.000 1.252 170 P CA -0.087 62.834 63.100 -0.298 0.000 0.778 170 P CB -0.007 31.470 31.700 -0.373 0.000 0.895 171 F N 1.188 121.156 119.950 0.030 0.000 3.084 171 F HA -0.229 4.298 4.527 0.000 0.000 0.286 171 F C 1.374 177.191 175.800 0.028 0.000 0.855 171 F CA 0.557 58.574 58.000 0.027 0.000 1.091 171 F CB -2.466 36.547 39.000 0.021 0.000 1.177 171 F HN 0.687 nan 8.300 nan 0.000 0.542 172 G N 0.840 109.724 108.800 0.139 0.000 2.295 172 G HA2 -0.298 3.662 3.960 0.000 0.000 0.287 172 G HA3 -0.298 3.662 3.960 0.000 0.000 0.287 172 G C 0.268 175.225 174.900 0.096 0.000 1.055 172 G CA 0.157 45.317 45.100 0.100 0.000 0.922 172 G HN 0.554 nan 8.290 nan 0.000 0.503 173 L N 0.343 121.621 121.223 0.091 0.000 2.848 173 L HA 0.387 4.727 4.340 0.000 0.000 0.240 173 L C 1.746 178.648 176.870 0.053 0.000 1.232 173 L CA 0.237 55.128 54.840 0.084 0.000 1.031 173 L CB -0.596 41.530 42.059 0.112 0.000 1.338 173 L HN 0.943 nan 8.230 nan 0.000 0.509 174 G N 0.801 109.627 108.800 0.043 0.000 2.791 174 G HA2 -0.266 3.694 3.960 0.000 0.000 0.256 174 G HA3 -0.266 3.694 3.960 0.000 0.000 0.256 174 G C 0.004 174.920 174.900 0.027 0.000 1.380 174 G CA -0.683 44.437 45.100 0.033 0.000 0.904 174 G HN 0.412 nan 8.290 nan 0.000 0.563 175 E N 0.778 120.992 120.200 0.024 0.000 2.672 175 E HA 0.120 4.470 4.350 0.000 0.000 0.234 175 E C 0.171 176.782 176.600 0.017 0.000 1.162 175 E CA 1.055 57.466 56.400 0.018 0.000 0.952 175 E CB -0.331 29.380 29.700 0.019 0.000 0.987 175 E HN 0.415 nan 8.360 nan 0.000 0.507 176 T N 2.418 116.979 114.554 0.012 0.000 2.842 176 T HA 0.247 4.598 4.350 0.000 0.000 0.308 176 T C -0.320 174.383 174.700 0.005 0.000 1.041 176 T CA -0.469 61.639 62.100 0.012 0.000 0.964 176 T CB 1.413 70.289 68.868 0.014 0.000 0.972 176 T HN 0.218 nan 8.240 nan 0.000 0.460 177 V N 5.053 124.973 119.914 0.009 0.000 2.539 177 V HA 0.869 4.989 4.120 0.000 0.000 0.292 177 V C -0.093 176.006 176.094 0.008 0.000 1.045 177 V CA -0.062 62.242 62.300 0.007 0.000 0.945 177 V CB 1.459 33.287 31.823 0.009 0.000 0.993 177 V HN 1.038 nan 8.190 nan 0.000 0.464 178 T N 2.776 117.334 114.554 0.006 0.000 2.865 178 T HA 0.788 5.138 4.350 0.000 0.000 0.294 178 T C -0.418 174.290 174.700 0.012 0.000 1.119 178 T CA -0.287 61.817 62.100 0.008 0.000 1.007 178 T CB 1.678 70.547 68.868 0.002 0.000 1.225 178 T HN 1.144 nan 8.240 nan 0.000 0.515 179 S N -1.030 114.680 115.700 0.018 0.000 2.568 179 S HA 0.999 5.469 4.470 0.000 0.000 0.293 179 S C -0.062 174.559 174.600 0.035 0.000 1.089 179 S CA -0.269 57.950 58.200 0.032 0.000 0.945 179 S CB 1.685 64.909 63.200 0.040 0.000 1.077 179 S HN 1.725 nan 8.310 nan 0.000 0.485 180 G N 0.462 109.296 108.800 0.057 0.000 2.428 180 G HA2 0.557 4.517 3.960 0.000 0.000 0.305 180 G HA3 0.557 4.517 3.960 0.000 0.000 0.305 180 G C -1.335 173.595 174.900 0.049 0.000 1.260 180 G CA -0.286 44.838 45.100 0.040 0.000 0.853 180 G HN 1.527 nan 8.290 nan 0.000 0.480 181 I N -2.729 117.824 120.570 -0.028 0.000 3.343 181 I HA 0.803 4.973 4.170 0.000 0.000 0.315 181 I C -0.642 175.432 176.117 -0.073 0.000 1.153 181 I CA -1.392 59.852 61.300 -0.093 0.000 0.952 181 I CB 1.882 39.733 38.000 -0.248 0.000 1.287 181 I HN 0.313 nan 8.210 nan 0.000 0.472 182 V N 3.004 122.871 119.914 -0.078 0.000 2.364 182 V HA 0.037 4.157 4.120 0.000 0.000 0.252 182 V C 1.348 177.412 176.094 -0.051 0.000 1.075 182 V CA 0.514 62.787 62.300 -0.044 0.000 1.033 182 V CB -0.055 31.753 31.823 -0.025 0.000 1.116 182 V HN 0.877 nan 8.190 nan 0.000 0.488 183 S N 3.364 119.034 115.700 -0.051 0.000 2.383 183 S HA 0.091 4.561 4.470 0.000 0.000 0.229 183 S C 0.757 175.348 174.600 -0.015 0.000 1.030 183 S CA 1.320 59.492 58.200 -0.047 0.000 1.002 183 S CB 0.029 63.188 63.200 -0.068 0.000 0.829 183 S HN 1.114 nan 8.310 nan 0.000 0.467 184 A N -0.772 122.054 122.820 0.011 0.000 2.517 184 A HA 0.575 4.895 4.320 0.000 0.000 0.296 184 A C -1.894 175.732 177.584 0.071 0.000 0.983 184 A CA -0.905 51.154 52.037 0.038 0.000 0.634 184 A CB 0.297 19.326 19.000 0.049 0.000 1.341 184 A HN 0.158 nan 8.150 nan 0.000 0.438 185 L N 0.236 121.501 121.223 0.070 0.000 2.319 185 L HA 0.725 5.065 4.340 0.000 0.000 0.267 185 L C 1.403 178.327 176.870 0.090 0.000 1.011 185 L CA -0.107 54.782 54.840 0.082 0.000 0.818 185 L CB 1.753 43.844 42.059 0.053 0.000 1.316 185 L HN 2.025 nan 8.230 nan 0.000 0.432 186 G N 0.639 109.495 108.800 0.094 0.000 2.179 186 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 186 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 186 G C 0.365 175.323 174.900 0.096 0.000 1.010 186 G CA -0.186 44.957 45.100 0.072 0.000 0.736 186 G HN 0.460 nan 8.290 nan 0.000 0.513 187 R N 0.280 120.878 120.500 0.164 0.000 2.643 187 R HA 0.534 4.874 4.340 0.000 0.000 0.270 187 R C 0.494 176.906 176.300 0.186 0.000 1.061 187 R CA 0.974 57.187 56.100 0.188 0.000 1.107 187 R CB 0.946 31.418 30.300 0.287 0.000 0.999 187 R HN 0.475 nan 8.270 nan 0.000 0.460 188 S N -1.102 114.670 115.700 0.121 0.000 2.973 188 S HA 0.652 5.122 4.470 0.000 0.000 0.317 188 S C 0.657 175.290 174.600 0.055 0.000 1.196 188 S CA -0.328 57.926 58.200 0.090 0.000 0.894 188 S CB 1.660 64.875 63.200 0.025 0.000 1.292 188 S HN 0.710 nan 8.310 nan 0.000 0.614 189 G N -0.102 108.719 108.800 0.034 0.000 2.217 189 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 189 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 189 G C 0.681 175.572 174.900 -0.015 0.000 0.990 189 G CA 0.329 45.431 45.100 0.004 0.000 0.627 189 G HN 0.511 nan 8.290 nan 0.000 0.522 190 L N 0.012 121.219 121.223 -0.027 0.000 1.956 190 L HA -0.018 4.322 4.340 0.000 0.000 0.216 190 L C 1.447 178.300 176.870 -0.028 0.000 1.073 190 L CA 1.857 56.660 54.840 -0.061 0.000 0.762 190 L CB -0.320 41.663 42.059 -0.127 0.000 0.889 190 L HN 0.331 nan 8.230 nan 0.000 0.433 191 N N -0.242 118.458 118.700 0.000 0.000 2.936 191 N HA 0.266 5.006 4.740 0.000 0.000 0.243 191 N C 0.605 176.105 175.510 -0.018 0.000 1.149 191 N CA 0.365 53.411 53.050 -0.007 0.000 0.914 191 N CB 1.272 39.762 38.487 0.005 0.000 1.179 191 N HN 0.179 nan 8.380 nan 0.000 0.502 192 A N 2.526 125.329 122.820 -0.028 0.000 2.023 192 A HA -0.271 4.049 4.320 0.000 0.000 0.223 192 A C 1.761 179.301 177.584 -0.074 0.000 1.180 192 A CA 2.218 54.230 52.037 -0.041 0.000 0.659 192 A CB -0.455 18.521 19.000 -0.040 0.000 0.817 192 A HN 0.834 nan 8.150 nan 0.000 0.466 193 E N -0.407 119.748 120.200 -0.075 0.000 2.358 193 E HA -0.049 4.301 4.350 0.000 0.000 0.195 193 E C 0.204 176.701 176.600 -0.172 0.000 1.010 193 E CA 0.272 56.606 56.400 -0.111 0.000 0.856 193 E CB -0.237 29.422 29.700 -0.068 0.000 0.795 193 E HN 0.506 nan 8.360 nan 0.000 0.504 194 N N 0.779 119.410 118.700 -0.115 0.000 2.483 194 N HA 0.063 4.803 4.740 0.000 0.000 0.269 194 N C -1.106 174.286 175.510 -0.196 0.000 1.209 194 N CA -0.232 52.762 53.050 -0.094 0.000 0.969 194 N CB 0.351 38.846 38.487 0.013 0.000 1.173 194 N HN 0.116 nan 8.380 nan 0.000 0.475 195 Y N 0.662 120.928 120.300 -0.057 0.000 2.640 195 Y HA 0.083 4.633 4.550 0.000 0.000 0.355 195 Y C 0.590 176.367 175.900 -0.204 0.000 1.088 195 Y CA -0.234 57.806 58.100 -0.100 0.000 1.443 195 Y CB -0.258 38.149 38.460 -0.088 0.000 1.224 195 Y HN 0.325 nan 8.280 nan 0.000 0.516 196 E N 0.821 120.914 120.200 -0.179 0.000 2.210 196 E HA 0.380 4.730 4.350 0.000 0.000 0.266 196 E C -0.927 175.425 176.600 -0.413 0.000 0.883 196 E CA -1.034 55.049 56.400 -0.529 0.000 0.761 196 E CB 1.759 31.116 29.700 -0.573 0.000 1.156 196 E HN 0.427 nan 8.360 nan 0.000 0.412 197 N N 2.727 121.118 118.700 -0.515 0.000 2.547 197 N HA 0.158 4.899 4.740 0.000 0.000 0.285 197 N C -1.442 173.992 175.510 -0.128 0.000 1.600 197 N CA -0.418 52.502 53.050 -0.217 0.000 0.872 197 N CB 0.181 38.598 38.487 -0.116 0.000 1.412 197 N HN 0.330 nan 8.380 nan 0.000 0.489 198 F N 0.863 120.846 119.950 0.055 0.000 2.650 198 F HA 0.074 4.601 4.527 0.000 0.000 0.355 198 F C 1.187 177.062 175.800 0.125 0.000 1.163 198 F CA 0.215 58.279 58.000 0.106 0.000 1.374 198 F CB 0.268 39.361 39.000 0.155 0.000 1.065 198 F HN 0.003 nan 8.300 nan 0.000 0.616 199 I N 1.722 122.492 120.570 0.334 0.000 2.499 199 I HA 0.236 4.406 4.170 0.000 0.000 0.296 199 I C -0.080 176.180 176.117 0.239 0.000 0.992 199 I CA -0.526 60.906 61.300 0.220 0.000 1.297 199 I CB 1.185 39.267 38.000 0.136 0.000 1.410 199 I HN 0.512 nan 8.210 nan 0.000 0.507 200 Q N 3.982 123.870 119.800 0.146 0.000 2.333 200 Q HA 0.472 4.812 4.340 0.000 0.000 0.267 200 Q C -1.211 174.745 176.000 -0.074 0.000 1.012 200 Q CA -0.384 55.431 55.803 0.020 0.000 0.824 200 Q CB 2.276 31.064 28.738 0.083 0.000 1.290 200 Q HN 0.739 nan 8.270 nan 0.000 0.449 201 T N 0.658 115.109 114.554 -0.171 0.000 2.906 201 T HA 0.202 4.552 4.350 0.000 0.000 0.295 201 T C 0.016 174.621 174.700 -0.158 0.000 1.075 201 T CA -0.493 61.532 62.100 -0.125 0.000 1.005 201 T CB 1.130 69.952 68.868 -0.077 0.000 1.136 201 T HN 0.762 nan 8.240 nan 0.000 0.498 202 D N 1.469 121.807 120.400 -0.105 0.000 2.339 202 D HA 0.191 4.831 4.640 0.000 0.000 0.217 202 D C 0.872 177.131 176.300 -0.067 0.000 1.050 202 D CA -0.220 53.725 54.000 -0.091 0.000 0.856 202 D CB -0.172 40.589 40.800 -0.065 0.000 0.922 202 D HN 0.623 nan 8.370 nan 0.000 0.518 203 A N 0.665 123.450 122.820 -0.057 0.000 2.547 203 A HA 0.416 4.736 4.320 0.000 0.000 0.233 203 A C 0.571 178.126 177.584 -0.049 0.000 1.067 203 A CA 0.285 52.300 52.037 -0.036 0.000 0.763 203 A CB 0.089 19.074 19.000 -0.024 0.000 1.007 203 A HN 0.399 nan 8.150 nan 0.000 0.506 204 A N 1.645 124.447 122.820 -0.030 0.000 2.309 204 A HA 0.616 4.936 4.320 0.000 0.000 0.290 204 A C -0.096 177.463 177.584 -0.041 0.000 1.206 204 A CA -0.178 51.842 52.037 -0.029 0.000 0.850 204 A CB -0.184 18.813 19.000 -0.005 0.000 1.118 204 A HN 0.700 nan 8.150 nan 0.000 0.523 205 I N 2.715 123.252 120.570 -0.056 0.000 2.769 205 I HA 0.456 4.626 4.170 0.000 0.000 0.298 205 I C -0.624 175.435 176.117 -0.096 0.000 1.128 205 I CA -0.772 60.482 61.300 -0.077 0.000 1.031 205 I CB 2.515 40.470 38.000 -0.076 0.000 1.235 205 I HN 0.757 nan 8.210 nan 0.000 0.423 206 N N 2.780 121.373 118.700 -0.179 0.000 3.106 206 N HA 0.350 5.090 4.740 0.000 0.000 0.253 206 N C -1.156 174.144 175.510 -0.349 0.000 1.506 206 N CA -1.095 51.791 53.050 -0.272 0.000 0.876 206 N CB 1.241 39.448 38.487 -0.465 0.000 1.452 206 N HN 0.398 nan 8.380 nan 0.000 0.542 207 R N 0.279 120.570 120.500 -0.348 0.000 2.501 207 R HA 0.222 4.562 4.340 0.000 0.000 0.319 207 R C 1.197 177.292 176.300 -0.342 0.000 0.913 207 R CA 1.769 57.740 56.100 -0.214 0.000 1.104 207 R CB -0.586 29.715 30.300 0.001 0.000 0.901 207 R HN 0.909 nan 8.270 nan 0.000 0.407 208 G N 2.308 111.015 108.800 -0.154 0.000 2.909 208 G HA2 -0.260 3.700 3.960 0.000 0.000 0.198 208 G HA3 -0.260 3.700 3.960 0.000 0.000 0.198 208 G C 0.828 175.674 174.900 -0.090 0.000 1.124 208 G CA -0.145 44.881 45.100 -0.123 0.000 0.796 208 G HN 0.594 nan 8.290 nan 0.000 0.489 209 N N 1.395 120.020 118.700 -0.124 0.000 2.585 209 N HA -0.001 4.739 4.740 0.000 0.000 0.188 209 N C 0.493 175.988 175.510 -0.025 0.000 1.102 209 N CA 0.923 53.931 53.050 -0.071 0.000 0.920 209 N CB -0.038 38.399 38.487 -0.083 0.000 0.963 209 N HN 0.375 nan 8.380 nan 0.000 0.447 210 S N -0.335 115.362 115.700 -0.005 0.000 2.509 210 S HA 0.254 4.724 4.470 0.000 0.000 0.287 210 S C 1.306 175.886 174.600 -0.033 0.000 1.248 210 S CA 0.393 58.606 58.200 0.022 0.000 1.089 210 S CB 0.548 63.813 63.200 0.108 0.000 0.900 210 S HN 0.582 nan 8.310 nan 0.000 0.496 211 G N 3.084 111.867 108.800 -0.028 0.000 2.175 211 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 211 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 211 G C 0.499 175.395 174.900 -0.007 0.000 0.982 211 G CA -0.169 44.913 45.100 -0.030 0.000 0.641 211 G HN 1.063 nan 8.290 nan 0.000 0.527 212 G N 0.056 108.855 108.800 -0.003 0.000 2.712 212 G HA2 0.660 4.620 3.960 0.000 0.000 0.258 212 G HA3 0.660 4.620 3.960 0.000 0.000 0.258 212 G C 0.524 175.430 174.900 0.010 0.000 1.241 212 G CA 0.644 45.745 45.100 0.001 0.000 0.923 212 G HN 1.571 nan 8.290 nan 0.000 0.548 213 A N -1.054 121.772 122.820 0.010 0.000 2.288 213 A HA 0.780 5.100 4.320 0.000 0.000 0.328 213 A C -0.819 176.776 177.584 0.018 0.000 1.123 213 A CA -0.633 51.414 52.037 0.017 0.000 0.861 213 A CB 1.614 20.623 19.000 0.015 0.000 1.272 213 A HN 1.088 nan 8.150 nan 0.000 0.490 214 L N 1.573 122.811 121.223 0.024 0.000 2.596 214 L HA 0.553 4.893 4.340 0.000 0.000 0.265 214 L C -1.211 175.676 176.870 0.029 0.000 0.962 214 L CA -0.341 54.515 54.840 0.026 0.000 0.891 214 L CB 0.972 43.050 42.059 0.031 0.000 1.248 214 L HN 0.864 nan 8.230 nan 0.000 0.410 215 V N 2.023 121.954 119.914 0.028 0.000 3.001 215 V HA 0.679 4.799 4.120 0.000 0.000 0.314 215 V C -0.023 176.093 176.094 0.037 0.000 1.099 215 V CA -0.985 61.332 62.300 0.029 0.000 0.989 215 V CB 1.799 33.636 31.823 0.023 0.000 1.040 215 V HN 0.888 nan 8.190 nan 0.000 0.434 216 N N 1.949 120.672 118.700 0.037 0.000 2.288 216 N HA 0.190 4.930 4.740 0.000 0.000 0.237 216 N C 0.771 176.303 175.510 0.036 0.000 1.311 216 N CA -0.184 52.894 53.050 0.046 0.000 0.909 216 N CB 0.079 38.590 38.487 0.041 0.000 1.167 216 N HN 0.730 nan 8.380 nan 0.000 0.476 217 L N -1.160 120.085 121.223 0.037 0.000 2.127 217 L HA -0.129 4.211 4.340 0.000 0.000 0.211 217 L C 1.161 178.034 176.870 0.006 0.000 1.089 217 L CA 1.155 56.003 54.840 0.012 0.000 0.757 217 L CB -0.676 41.379 42.059 -0.008 0.000 0.899 217 L HN 0.531 nan 8.230 nan 0.000 0.434 218 N N 0.649 119.356 118.700 0.011 0.000 2.571 218 N HA -0.026 4.714 4.740 0.000 0.000 0.189 218 N C 1.323 176.838 175.510 0.008 0.000 1.154 218 N CA 0.996 54.050 53.050 0.008 0.000 0.907 218 N CB 0.009 38.502 38.487 0.010 0.000 0.977 218 N HN 0.427 nan 8.380 nan 0.000 0.449 219 G N 0.525 109.331 108.800 0.010 0.000 2.176 219 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 219 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 219 G C -0.285 174.622 174.900 0.012 0.000 1.024 219 G CA -0.024 45.082 45.100 0.010 0.000 0.755 219 G HN 0.414 nan 8.290 nan 0.000 0.507 220 E N -0.809 119.399 120.200 0.015 0.000 2.191 220 E HA 0.558 4.908 4.350 0.000 0.000 0.278 220 E C 0.112 176.724 176.600 0.018 0.000 0.972 220 E CA -1.073 55.336 56.400 0.015 0.000 0.804 220 E CB 1.643 31.352 29.700 0.015 0.000 1.110 220 E HN 0.158 nan 8.360 nan 0.000 0.394 221 L N 4.766 125.999 121.223 0.017 0.000 2.417 221 L HA 0.217 4.557 4.340 0.000 0.000 0.268 221 L C 0.345 177.229 176.870 0.023 0.000 1.158 221 L CA 0.652 55.504 54.840 0.020 0.000 0.819 221 L CB 0.640 42.710 42.059 0.018 0.000 1.112 221 L HN 0.729 nan 8.230 nan 0.000 0.458 222 I N -0.134 120.452 120.570 0.028 0.000 4.887 222 I HA 0.612 4.782 4.170 0.000 0.000 0.349 222 I C 0.428 176.569 176.117 0.039 0.000 1.266 222 I CA 0.179 61.497 61.300 0.031 0.000 1.376 222 I CB 0.549 38.569 38.000 0.034 0.000 1.556 222 I HN 0.626 nan 8.210 nan 0.000 0.530 223 G N 1.915 110.742 108.800 0.044 0.000 2.368 223 G HA2 0.485 4.445 3.960 0.000 0.000 0.293 223 G HA3 0.485 4.445 3.960 0.000 0.000 0.293 223 G C -1.974 172.963 174.900 0.062 0.000 1.467 223 G CA -0.446 44.690 45.100 0.061 0.000 0.804 223 G HN -0.022 nan 8.290 nan 0.000 0.535 224 I N 1.146 121.764 120.570 0.080 0.000 2.389 224 I HA 0.247 4.417 4.170 0.000 0.000 0.288 224 I C 0.242 176.418 176.117 0.098 0.000 0.999 224 I CA -1.228 60.115 61.300 0.072 0.000 1.129 224 I CB 0.865 38.900 38.000 0.059 0.000 1.288 224 I HN 0.548 nan 8.210 nan 0.000 0.444 225 N N 4.509 123.249 118.700 0.067 0.000 2.332 225 N HA -0.002 4.738 4.740 0.000 0.000 0.274 225 N C 0.632 176.198 175.510 0.092 0.000 1.351 225 N CA 0.173 53.262 53.050 0.064 0.000 0.875 225 N CB 0.756 39.257 38.487 0.024 0.000 1.140 225 N HN 0.568 nan 8.380 nan 0.000 0.489 226 T N 0.854 115.490 114.554 0.137 0.000 3.252 226 T HA 0.320 4.670 4.350 0.000 0.000 0.233 226 T C 0.518 175.332 174.700 0.189 0.000 0.975 226 T CA 0.328 62.546 62.100 0.197 0.000 1.318 226 T CB 0.287 69.330 68.868 0.292 0.000 1.014 226 T HN 0.600 nan 8.240 nan 0.000 0.418 227 A N 0.806 123.668 122.820 0.070 0.000 2.527 227 A HA 0.834 5.155 4.320 0.000 0.000 0.293 227 A C -1.227 176.432 177.584 0.126 0.000 1.117 227 A CA -0.946 51.113 52.037 0.037 0.000 0.723 227 A CB 0.970 19.930 19.000 -0.066 0.000 1.313 227 A HN 0.602 nan 8.150 nan 0.000 0.411 228 I N -1.460 119.173 120.570 0.105 0.000 2.957 228 I HA 0.841 5.011 4.170 0.000 0.000 0.310 228 I C -1.151 175.088 176.117 0.203 0.000 1.063 228 I CA -1.152 60.221 61.300 0.122 0.000 1.033 228 I CB 1.696 39.684 38.000 -0.020 0.000 1.230 228 I HN 0.569 nan 8.210 nan 0.000 0.447 229 L N 3.965 125.340 121.223 0.253 0.000 2.312 229 L HA 0.851 5.191 4.340 0.000 0.000 0.281 229 L C -0.401 176.510 176.870 0.069 0.000 1.070 229 L CA -0.054 54.897 54.840 0.185 0.000 0.805 229 L CB 0.962 43.171 42.059 0.250 0.000 1.174 229 L HN 0.950 nan 8.230 nan 0.000 0.434 230 A N 4.977 127.826 122.820 0.048 0.000 2.528 230 A HA 0.601 4.921 4.320 0.000 0.000 0.306 230 A C -2.872 174.726 177.584 0.024 0.000 1.042 230 A CA -0.895 51.160 52.037 0.031 0.000 0.950 230 A CB 0.068 19.086 19.000 0.031 0.000 1.374 230 A HN 0.535 nan 8.150 nan 0.000 0.387 231 P HA 0.484 nan 4.420 nan 0.000 0.275 231 P C -0.383 176.926 177.300 0.016 0.000 1.227 231 P CA 0.675 63.783 63.100 0.014 0.000 0.781 231 P CB 0.622 32.328 31.700 0.011 0.000 0.906 232 D N 2.064 122.472 120.400 0.014 0.000 3.508 232 D HA -0.115 4.525 4.640 0.000 0.000 0.232 232 D C 0.477 176.794 176.300 0.029 0.000 1.131 232 D CA 0.957 54.967 54.000 0.016 0.000 1.040 232 D CB -1.156 39.651 40.800 0.011 0.000 0.879 232 D HN 0.696 nan 8.370 nan 0.000 0.407 233 G N 2.739 111.561 108.800 0.036 0.000 2.815 233 G HA2 0.383 4.343 3.960 0.000 0.000 0.304 233 G HA3 0.383 4.343 3.960 0.000 0.000 0.304 233 G C 0.677 175.630 174.900 0.088 0.000 0.392 233 G CA 0.428 45.564 45.100 0.060 0.000 1.202 233 G HN 1.038 nan 8.290 nan 0.000 0.200 234 G N 1.282 110.128 108.800 0.077 0.000 2.733 234 G HA2 0.381 4.341 3.960 0.000 0.000 0.297 234 G HA3 0.381 4.341 3.960 0.000 0.000 0.297 234 G C -0.799 174.136 174.900 0.058 0.000 1.452 234 G CA -1.024 44.130 45.100 0.091 0.000 0.940 234 G HN 0.622 nan 8.290 nan 0.000 0.547 235 N N 1.023 119.759 118.700 0.061 0.000 2.431 235 N HA 0.208 4.948 4.740 0.000 0.000 0.265 235 N C 1.331 176.844 175.510 0.006 0.000 1.184 235 N CA -0.221 52.840 53.050 0.018 0.000 0.943 235 N CB 0.411 38.904 38.487 0.009 0.000 1.080 235 N HN 0.371 nan 8.380 nan 0.000 0.477 236 I N 1.998 122.561 120.570 -0.012 0.000 3.793 236 I HA 0.187 4.357 4.170 0.000 0.000 0.315 236 I C 1.292 177.390 176.117 -0.031 0.000 1.275 236 I CA 0.174 61.465 61.300 -0.014 0.000 1.214 236 I CB -0.226 37.768 38.000 -0.011 0.000 1.018 236 I HN 0.839 nan 8.210 nan 0.000 0.439 237 G N 2.103 110.873 108.800 -0.051 0.000 2.138 237 G HA2 -0.186 3.774 3.960 0.000 0.000 0.193 237 G HA3 -0.186 3.774 3.960 0.000 0.000 0.193 237 G C 0.028 174.856 174.900 -0.120 0.000 0.998 237 G CA -0.551 44.508 45.100 -0.068 0.000 0.668 237 G HN 0.301 nan 8.290 nan 0.000 0.516 238 I N 1.314 121.786 120.570 -0.164 0.000 2.420 238 I HA 0.600 4.770 4.170 0.000 0.000 0.282 238 I C 0.662 176.483 176.117 -0.494 0.000 1.019 238 I CA -0.545 60.567 61.300 -0.314 0.000 1.130 238 I CB 1.588 39.440 38.000 -0.247 0.000 1.262 238 I HN 0.167 nan 8.210 nan 0.000 0.454 239 G N 5.137 113.583 108.800 -0.591 0.000 2.473 239 G HA2 0.823 4.783 3.960 0.000 0.000 0.321 239 G HA3 0.823 4.783 3.960 0.000 0.000 0.321 239 G C -1.317 173.064 174.900 -0.865 0.000 1.200 239 G CA -0.405 44.347 45.100 -0.579 0.000 0.963 239 G HN 0.326 nan 8.290 nan 0.000 0.483 240 F N -0.114 119.752 119.950 -0.139 0.000 2.563 240 F HA 0.795 5.323 4.527 0.000 0.000 0.316 240 F C 0.402 176.170 175.800 -0.053 0.000 1.076 240 F CA -0.825 57.076 58.000 -0.166 0.000 0.921 240 F CB 2.759 41.426 39.000 -0.554 0.000 1.209 240 F HN 0.712 nan 8.300 nan 0.000 0.462 241 A N 1.939 124.944 122.820 0.308 0.000 2.539 241 A HA 0.819 5.139 4.320 0.000 0.000 0.296 241 A C -1.267 176.550 177.584 0.388 0.000 1.073 241 A CA -0.729 51.483 52.037 0.291 0.000 0.700 241 A CB 1.199 20.291 19.000 0.152 0.000 1.296 241 A HN 0.713 nan 8.150 nan 0.000 0.405 242 I N 2.232 122.978 120.570 0.292 0.000 2.352 242 I HA 0.269 4.439 4.170 0.000 0.000 0.290 242 I C -2.153 174.021 176.117 0.095 0.000 1.036 242 I CA -1.891 59.511 61.300 0.170 0.000 1.336 242 I CB 1.374 39.439 38.000 0.108 0.000 1.407 242 I HN 0.349 nan 8.210 nan 0.000 0.497 243 P HA -0.065 nan 4.420 nan 0.000 0.264 243 P C 0.743 178.058 177.300 0.025 0.000 1.179 243 P CA 0.163 63.288 63.100 0.042 0.000 0.763 243 P CB 0.593 32.306 31.700 0.021 0.000 0.806 244 S N 3.302 119.017 115.700 0.025 0.000 2.414 244 S HA -0.322 4.148 4.470 0.000 0.000 0.225 244 S C 1.562 176.163 174.600 0.002 0.000 1.041 244 S CA 2.120 60.329 58.200 0.015 0.000 1.114 244 S CB -1.666 61.543 63.200 0.015 0.000 1.064 244 S HN 0.363 nan 8.310 nan 0.000 0.420 245 N N 2.196 120.895 118.700 -0.001 0.000 2.106 245 N HA -0.208 4.532 4.740 0.000 0.000 0.200 245 N C 1.813 177.310 175.510 -0.022 0.000 1.014 245 N CA 2.344 55.387 53.050 -0.011 0.000 0.891 245 N CB -0.811 37.669 38.487 -0.011 0.000 1.069 245 N HN 0.560 nan 8.380 nan 0.000 0.490 246 M N -0.122 119.462 119.600 -0.026 0.000 2.110 246 M HA -0.218 4.262 4.480 0.000 0.000 0.257 246 M C 2.054 178.329 176.300 -0.041 0.000 1.071 246 M CA 1.663 56.938 55.300 -0.042 0.000 1.096 246 M CB -0.688 31.884 32.600 -0.047 0.000 1.300 246 M HN 0.019 nan 8.290 nan 0.000 0.411 247 V N 0.239 120.138 119.914 -0.025 0.000 2.287 247 V HA -0.323 3.797 4.120 0.000 0.000 0.248 247 V C 2.312 178.388 176.094 -0.029 0.000 1.053 247 V CA 2.282 64.568 62.300 -0.023 0.000 1.027 247 V CB -1.075 30.744 31.823 -0.006 0.000 0.646 247 V HN 0.488 nan 8.190 nan 0.000 0.447 248 K N 0.411 120.797 120.400 -0.022 0.000 2.052 248 K HA -0.303 4.017 4.320 0.000 0.000 0.215 248 K C 2.095 178.676 176.600 -0.031 0.000 1.053 248 K CA 2.324 58.597 56.287 -0.023 0.000 0.934 248 K CB -0.278 32.212 32.500 -0.016 0.000 0.717 248 K HN 0.552 nan 8.250 nan 0.000 0.450 249 N N 0.916 119.594 118.700 -0.037 0.000 2.006 249 N HA -0.197 4.543 4.740 0.000 0.000 0.196 249 N C 2.041 177.521 175.510 -0.051 0.000 1.057 249 N CA 1.739 54.762 53.050 -0.045 0.000 0.853 249 N CB -0.714 37.738 38.487 -0.060 0.000 1.051 249 N HN 0.197 nan 8.380 nan 0.000 0.423 250 L N 0.933 122.117 121.223 -0.064 0.000 2.103 250 L HA -0.240 4.101 4.340 0.000 0.000 0.215 250 L C 2.247 179.084 176.870 -0.056 0.000 1.080 250 L CA 1.231 56.031 54.840 -0.067 0.000 0.764 250 L CB -1.090 40.928 42.059 -0.067 0.000 0.890 250 L HN 0.225 nan 8.230 nan 0.000 0.435 251 T N -0.529 113.992 114.554 -0.056 0.000 2.559 251 T HA -0.176 4.174 4.350 0.000 0.000 0.251 251 T C 2.003 176.656 174.700 -0.078 0.000 1.122 251 T CA 1.727 63.783 62.100 -0.074 0.000 1.231 251 T CB -0.470 68.359 68.868 -0.066 0.000 0.881 251 T HN 0.557 nan 8.240 nan 0.000 0.397 252 S N 1.958 117.624 115.700 -0.057 0.000 2.461 252 S HA -0.278 4.192 4.470 0.000 0.000 0.249 252 S C 1.924 176.525 174.600 0.002 0.000 1.012 252 S CA 1.280 59.455 58.200 -0.042 0.000 0.982 252 S CB -0.791 62.400 63.200 -0.016 0.000 0.764 252 S HN 0.505 nan 8.310 nan 0.000 0.506 253 Q N 0.946 120.760 119.800 0.024 0.000 1.917 253 Q HA -0.054 4.287 4.340 0.000 0.000 0.205 253 Q C 2.429 178.521 176.000 0.152 0.000 0.988 253 Q CA 1.922 57.794 55.803 0.115 0.000 0.851 253 Q CB -0.361 28.392 28.738 0.027 0.000 0.916 253 Q HN 0.609 nan 8.270 nan 0.000 0.424 254 M N 0.248 119.866 119.600 0.031 0.000 2.144 254 M HA -0.196 4.284 4.480 0.000 0.000 0.260 254 M C 2.254 178.501 176.300 -0.088 0.000 1.067 254 M CA 1.063 56.358 55.300 -0.008 0.000 1.095 254 M CB -0.536 32.026 32.600 -0.064 0.000 1.365 254 M HN 0.029 nan 8.290 nan 0.000 0.406 255 V N 0.587 120.403 119.914 -0.163 0.000 2.428 255 V HA -0.292 3.828 4.120 0.000 0.000 0.255 255 V C 1.674 177.641 176.094 -0.213 0.000 1.080 255 V CA 2.114 64.264 62.300 -0.249 0.000 1.083 255 V CB -0.660 31.032 31.823 -0.218 0.000 0.665 255 V HN 0.557 nan 8.190 nan 0.000 0.461 256 E N -3.128 116.908 120.200 -0.273 0.000 2.630 256 E HA 0.161 4.511 4.350 0.000 0.000 0.218 256 E C 0.219 176.183 176.600 -1.061 0.000 0.977 256 E CA 0.094 56.106 56.400 -0.646 0.000 1.038 256 E CB 0.708 29.918 29.700 -0.816 0.000 1.051 256 E HN 0.757 nan 8.360 nan 0.000 0.487 257 Y N -1.153 119.118 120.300 -0.049 0.000 2.772 257 Y HA 0.233 4.784 4.550 0.000 0.000 0.287 257 Y C 1.442 177.316 175.900 -0.044 0.000 0.985 257 Y CA -0.027 58.048 58.100 -0.042 0.000 1.207 257 Y CB 1.037 39.471 38.460 -0.044 0.000 1.425 257 Y HN 0.093 nan 8.280 nan 0.000 0.587 258 G N 1.462 110.290 108.800 0.046 0.000 2.180 258 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 258 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 258 G C 0.089 175.002 174.900 0.022 0.000 0.989 258 G CA 1.134 46.241 45.100 0.012 0.000 0.692 258 G HN 0.574 nan 8.290 nan 0.000 0.526 259 Q N -2.655 117.177 119.800 0.053 0.000 2.869 259 Q HA 0.644 4.985 4.340 0.000 0.000 0.322 259 Q C -0.808 175.196 176.000 0.007 0.000 0.832 259 Q CA -0.698 55.117 55.803 0.019 0.000 0.791 259 Q CB 1.385 30.128 28.738 0.009 0.000 1.412 259 Q HN 1.093 nan 8.270 nan 0.000 0.483 260 V N -0.935 118.960 119.914 -0.032 0.000 2.417 260 V HA 0.613 4.733 4.120 0.000 0.000 0.291 260 V C -0.814 175.223 176.094 -0.096 0.000 1.024 260 V CA -0.785 61.475 62.300 -0.067 0.000 0.861 260 V CB 1.202 32.982 31.823 -0.072 0.000 0.985 260 V HN 0.679 nan 8.190 nan 0.000 0.436 261 K N 3.758 124.074 120.400 -0.140 0.000 2.357 261 K HA 0.441 4.761 4.320 0.000 0.000 0.251 261 K C -0.385 176.133 176.600 -0.136 0.000 1.069 261 K CA -0.694 55.500 56.287 -0.155 0.000 0.994 261 K CB 1.510 33.867 32.500 -0.238 0.000 1.411 261 K HN 0.647 nan 8.250 nan 0.000 0.450 262 R N 1.377 121.810 120.500 -0.111 0.000 2.351 262 R HA 0.106 4.446 4.340 0.000 0.000 0.318 262 R C 0.037 176.283 176.300 -0.090 0.000 1.055 262 R CA 0.187 56.220 56.100 -0.112 0.000 0.968 262 R CB 0.412 30.662 30.300 -0.084 0.000 0.974 262 R HN 0.705 nan 8.270 nan 0.000 0.439 263 G N 3.479 112.220 108.800 -0.098 0.000 2.377 263 G HA2 0.381 4.341 3.960 0.000 0.000 0.299 263 G HA3 0.381 4.341 3.960 0.000 0.000 0.299 263 G C -0.981 173.887 174.900 -0.053 0.000 1.150 263 G CA -0.537 44.518 45.100 -0.074 0.000 0.847 263 G HN 0.730 nan 8.290 nan 0.000 0.501 264 E N 1.285 121.465 120.200 -0.033 0.000 2.369 264 E HA 0.417 4.767 4.350 0.000 0.000 0.270 264 E C -0.117 176.471 176.600 -0.020 0.000 0.909 264 E CA -0.979 55.412 56.400 -0.014 0.000 0.775 264 E CB 1.735 31.439 29.700 0.007 0.000 1.270 264 E HN 0.287 nan 8.360 nan 0.000 0.445 265 L N 1.087 122.300 121.223 -0.017 0.000 2.354 265 L HA 0.288 4.628 4.340 0.000 0.000 0.212 265 L C 0.960 177.823 176.870 -0.012 0.000 1.091 265 L CA 0.626 55.453 54.840 -0.021 0.000 0.828 265 L CB -0.136 41.905 42.059 -0.029 0.000 0.973 265 L HN 1.021 nan 8.230 nan 0.000 0.461 266 G N 2.234 111.035 108.800 0.000 0.000 2.638 266 G HA2 -0.197 3.763 3.960 0.000 0.000 0.269 266 G HA3 -0.197 3.763 3.960 0.000 0.000 0.269 266 G C -0.340 174.565 174.900 0.009 0.000 1.141 266 G CA 0.296 45.399 45.100 0.006 0.000 1.081 266 G HN 0.417 nan 8.290 nan 0.000 0.527 267 I N -2.813 117.773 120.570 0.026 0.000 3.095 267 I HA 0.907 5.077 4.170 0.000 0.000 0.310 267 I C -0.339 175.827 176.117 0.081 0.000 1.196 267 I CA -1.874 59.447 61.300 0.035 0.000 0.985 267 I CB 2.189 40.203 38.000 0.023 0.000 1.250 267 I HN 0.073 nan 8.210 nan 0.000 0.446 268 M N 1.920 121.563 119.600 0.071 0.000 2.602 268 M HA 0.811 5.291 4.480 0.000 0.000 0.312 268 M C -0.128 176.226 176.300 0.090 0.000 1.181 268 M CA -0.333 55.017 55.300 0.084 0.000 0.910 268 M CB 2.017 34.634 32.600 0.029 0.000 1.723 268 M HN 1.079 nan 8.290 nan 0.000 0.459 269 G N 0.287 109.105 108.800 0.031 0.000 2.427 269 G HA2 0.568 4.528 3.960 0.000 0.000 0.306 269 G HA3 0.568 4.528 3.960 0.000 0.000 0.306 269 G C -1.763 172.896 174.900 -0.402 0.000 1.280 269 G CA -0.242 44.850 45.100 -0.013 0.000 0.837 269 G HN 0.715 nan 8.290 nan 0.000 0.482 270 T N -0.501 113.881 114.554 -0.286 0.000 2.775 270 T HA 0.421 4.771 4.350 0.000 0.000 0.320 270 T C -1.677 172.966 174.700 -0.094 0.000 1.597 270 T CA -0.566 61.306 62.100 -0.380 0.000 1.022 270 T CB 1.664 70.422 68.868 -0.185 0.000 1.485 270 T HN 0.465 nan 8.240 nan 0.000 0.494 271 E N 2.170 122.317 120.200 -0.088 0.000 2.493 271 E HA 0.062 4.412 4.350 0.000 0.000 0.255 271 E C -0.099 176.517 176.600 0.027 0.000 0.999 271 E CA -0.192 56.231 56.400 0.039 0.000 0.934 271 E CB 0.403 30.115 29.700 0.020 0.000 0.940 271 E HN 0.442 nan 8.360 nan 0.000 0.473 272 L N 5.868 127.140 121.223 0.081 0.000 2.433 272 L HA 0.034 4.374 4.340 0.000 0.000 0.284 272 L C 0.358 177.235 176.870 0.011 0.000 1.120 272 L CA -0.238 54.623 54.840 0.034 0.000 0.879 272 L CB -0.424 41.694 42.059 0.098 0.000 1.232 272 L HN 0.377 nan 8.230 nan 0.000 0.454 273 N N 1.817 120.502 118.700 -0.026 0.000 2.514 273 N HA 0.135 4.875 4.740 0.000 0.000 0.299 273 N C 0.727 176.222 175.510 -0.025 0.000 1.292 273 N CA 0.070 53.109 53.050 -0.019 0.000 0.963 273 N CB 0.385 38.856 38.487 -0.027 0.000 1.124 273 N HN 0.438 nan 8.380 nan 0.000 0.580 274 S N -0.490 115.198 115.700 -0.020 0.000 2.345 274 S HA -0.127 4.343 4.470 0.000 0.000 0.220 274 S C 1.302 175.883 174.600 -0.032 0.000 1.031 274 S CA 0.907 59.096 58.200 -0.019 0.000 0.996 274 S CB -0.504 62.689 63.200 -0.012 0.000 0.882 274 S HN 0.535 nan 8.310 nan 0.000 0.445 275 E N 1.348 121.525 120.200 -0.038 0.000 2.086 275 E HA -0.183 4.167 4.350 0.000 0.000 0.200 275 E C 2.041 178.601 176.600 -0.066 0.000 1.012 275 E CA 0.967 57.339 56.400 -0.047 0.000 0.812 275 E CB -0.978 28.692 29.700 -0.051 0.000 0.743 275 E HN 0.428 nan 8.360 nan 0.000 0.453 276 L N 1.080 122.248 121.223 -0.092 0.000 1.994 276 L HA -0.070 4.270 4.340 0.000 0.000 0.208 276 L C 2.348 179.155 176.870 -0.105 0.000 1.071 276 L CA 2.185 56.939 54.840 -0.143 0.000 0.745 276 L CB -1.359 40.570 42.059 -0.217 0.000 0.892 276 L HN 0.116 nan 8.230 nan 0.000 0.431 277 A N -0.843 121.939 122.820 -0.064 0.000 1.997 277 A HA -0.297 4.023 4.320 0.000 0.000 0.221 277 A C 2.294 179.865 177.584 -0.022 0.000 1.172 277 A CA 2.144 54.166 52.037 -0.026 0.000 0.645 277 A CB -0.524 18.472 19.000 -0.007 0.000 0.813 277 A HN 0.549 nan 8.150 nan 0.000 0.454 278 K N -0.684 119.697 120.400 -0.031 0.000 1.963 278 K HA -0.028 4.292 4.320 0.000 0.000 0.216 278 K C 2.430 179.013 176.600 -0.028 0.000 1.045 278 K CA 1.093 57.365 56.287 -0.025 0.000 0.954 278 K CB -0.499 31.985 32.500 -0.027 0.000 0.732 278 K HN 0.388 nan 8.250 nan 0.000 0.442 279 A N 1.338 124.132 122.820 -0.044 0.000 1.940 279 A HA -0.209 4.111 4.320 0.000 0.000 0.221 279 A C 1.825 179.389 177.584 -0.032 0.000 1.190 279 A CA 1.939 53.949 52.037 -0.045 0.000 0.647 279 A CB -0.401 18.556 19.000 -0.071 0.000 0.821 279 A HN 0.276 nan 8.150 nan 0.000 0.457 280 M N -0.414 119.165 119.600 -0.035 0.000 2.549 280 M HA 0.114 4.594 4.480 0.000 0.000 0.273 280 M C -0.335 175.977 176.300 0.021 0.000 1.213 280 M CA 0.075 55.377 55.300 0.003 0.000 0.976 280 M CB -0.088 32.525 32.600 0.022 0.000 1.457 280 M HN 0.371 nan 8.290 nan 0.000 0.485 281 K N 0.423 120.827 120.400 0.008 0.000 3.177 281 K HA -0.145 4.176 4.320 0.000 0.000 0.266 281 K C -0.225 176.388 176.600 0.021 0.000 0.937 281 K CA 0.472 56.767 56.287 0.012 0.000 0.702 281 K CB -2.775 29.733 32.500 0.013 0.000 1.365 281 K HN 0.459 nan 8.250 nan 0.000 0.466 282 V N -3.147 116.781 119.914 0.024 0.000 3.046 282 V HA 0.585 4.706 4.120 0.000 0.000 0.316 282 V C -0.119 175.989 176.094 0.023 0.000 1.104 282 V CA -1.184 61.135 62.300 0.031 0.000 1.006 282 V CB 2.434 34.287 31.823 0.050 0.000 1.058 282 V HN 0.028 nan 8.190 nan 0.000 0.440 283 D N 2.357 122.772 120.400 0.024 0.000 2.467 283 D HA 0.757 5.397 4.640 0.000 0.000 0.220 283 D C -0.070 176.244 176.300 0.024 0.000 1.103 283 D CA 0.694 54.705 54.000 0.020 0.000 0.886 283 D CB 0.919 41.729 40.800 0.016 0.000 1.025 283 D HN 1.264 nan 8.370 nan 0.000 0.514 284 A N 2.329 125.164 122.820 0.024 0.000 2.104 284 A HA 0.161 4.481 4.320 0.000 0.000 0.294 284 A C 0.204 177.804 177.584 0.027 0.000 0.988 284 A CA -0.541 51.514 52.037 0.029 0.000 0.992 284 A CB 0.579 19.603 19.000 0.040 0.000 1.198 284 A HN 0.107 nan 8.150 nan 0.000 0.345 285 Q N 0.739 120.552 119.800 0.021 0.000 2.398 285 Q HA 0.167 4.507 4.340 0.000 0.000 0.204 285 Q C 0.656 176.671 176.000 0.024 0.000 0.932 285 Q CA 1.328 57.142 55.803 0.017 0.000 0.916 285 Q CB 0.253 28.998 28.738 0.012 0.000 1.024 285 Q HN 0.703 nan 8.270 nan 0.000 0.504 286 R N -1.020 119.499 120.500 0.033 0.000 2.740 286 R HA 0.759 5.099 4.340 0.000 0.000 0.282 286 R C -0.290 176.045 176.300 0.058 0.000 0.969 286 R CA -0.131 55.995 56.100 0.044 0.000 0.918 286 R CB 2.005 32.328 30.300 0.038 0.000 1.175 286 R HN 0.161 nan 8.270 nan 0.000 0.464 287 G N -0.002 108.846 108.800 0.079 0.000 2.359 287 G HA2 0.344 4.304 3.960 0.000 0.000 0.293 287 G HA3 0.344 4.304 3.960 0.000 0.000 0.293 287 G C -1.973 173.019 174.900 0.154 0.000 1.300 287 G CA -0.432 44.726 45.100 0.096 0.000 0.888 287 G HN 0.641 nan 8.290 nan 0.000 0.541 288 A N -0.311 122.607 122.820 0.163 0.000 2.260 288 A HA 0.739 5.059 4.320 0.000 0.000 0.314 288 A C -0.829 176.921 177.584 0.276 0.000 1.257 288 A CA -0.451 51.747 52.037 0.268 0.000 0.871 288 A CB 0.590 19.679 19.000 0.148 0.000 1.166 288 A HN 1.738 nan 8.150 nan 0.000 0.522 289 F N 3.742 123.797 119.950 0.174 0.000 2.410 289 F HA 0.492 5.019 4.527 0.000 0.000 0.349 289 F C -0.078 175.789 175.800 0.112 0.000 1.117 289 F CA -0.504 57.554 58.000 0.097 0.000 1.104 289 F CB 1.393 40.418 39.000 0.043 0.000 1.122 289 F HN 0.269 nan 8.300 nan 0.000 0.483 290 V N 7.391 126.876 119.914 -0.715 0.000 2.287 290 V HA 0.004 4.124 4.120 0.000 0.000 0.246 290 V C 1.044 176.687 176.094 -0.751 0.000 1.165 290 V CA 0.567 62.554 62.300 -0.522 0.000 1.088 290 V CB -0.214 31.413 31.823 -0.327 0.000 1.242 290 V HN 1.055 nan 8.190 nan 0.000 0.497 291 S N 4.387 119.846 115.700 -0.401 0.000 2.378 291 S HA -0.162 4.308 4.470 0.000 0.000 0.221 291 S C 0.835 175.366 174.600 -0.115 0.000 1.037 291 S CA 1.891 60.009 58.200 -0.138 0.000 1.069 291 S CB 0.039 63.261 63.200 0.037 0.000 1.006 291 S HN 0.933 nan 8.310 nan 0.000 0.423 292 Q N 0.966 120.722 119.800 -0.074 0.000 2.444 292 Q HA 0.531 4.872 4.340 0.000 0.000 0.239 292 Q C -0.568 175.411 176.000 -0.034 0.000 0.853 292 Q CA -0.801 54.975 55.803 -0.045 0.000 0.856 292 Q CB 1.175 29.904 28.738 -0.014 0.000 1.413 292 Q HN 0.333 nan 8.270 nan 0.000 0.437 293 V N 0.978 120.866 119.914 -0.043 0.000 3.287 293 V HA 0.331 4.451 4.120 0.000 0.000 0.306 293 V C -0.044 176.040 176.094 -0.016 0.000 1.103 293 V CA -0.352 61.931 62.300 -0.029 0.000 1.159 293 V CB 0.308 32.111 31.823 -0.034 0.000 1.036 293 V HN 0.773 nan 8.190 nan 0.000 0.487 294 L N 2.558 123.774 121.223 -0.011 0.000 2.344 294 L HA 0.575 4.915 4.340 0.000 0.000 0.272 294 L C -2.375 174.490 176.870 -0.010 0.000 1.035 294 L CA -1.983 52.852 54.840 -0.008 0.000 0.807 294 L CB 2.105 44.162 42.059 -0.003 0.000 1.237 294 L HN 0.513 nan 8.230 nan 0.000 0.442 295 P HA 0.251 nan 4.420 nan 0.000 0.285 295 P C -0.614 176.681 177.300 -0.009 0.000 1.259 295 P CA -0.226 62.869 63.100 -0.009 0.000 0.794 295 P CB 0.574 32.269 31.700 -0.007 0.000 0.940 296 N N -1.436 117.258 118.700 -0.010 0.000 2.800 296 N HA -0.151 4.589 4.740 0.000 0.000 0.250 296 N C -0.341 175.162 175.510 -0.012 0.000 1.078 296 N CA 0.849 53.892 53.050 -0.010 0.000 0.804 296 N CB -1.183 37.298 38.487 -0.009 0.000 1.135 296 N HN 0.601 nan 8.380 nan 0.000 0.565 297 S N -2.066 113.627 115.700 -0.012 0.000 2.651 297 S HA 0.583 5.053 4.470 0.000 0.000 0.291 297 S C 1.377 175.968 174.600 -0.016 0.000 1.141 297 S CA -0.221 57.971 58.200 -0.013 0.000 1.027 297 S CB 1.969 65.163 63.200 -0.011 0.000 1.043 297 S HN 0.108 nan 8.310 nan 0.000 0.530 298 S N 1.749 117.437 115.700 -0.019 0.000 2.378 298 S HA -0.222 4.248 4.470 0.000 0.000 0.229 298 S C 2.243 176.830 174.600 -0.022 0.000 1.052 298 S CA 1.658 59.846 58.200 -0.021 0.000 1.084 298 S CB -1.331 61.853 63.200 -0.025 0.000 0.950 298 S HN 1.001 nan 8.310 nan 0.000 0.440 299 A N 2.112 124.918 122.820 -0.022 0.000 1.851 299 A HA 0.014 4.334 4.320 0.000 0.000 0.216 299 A C 2.432 180.002 177.584 -0.022 0.000 1.195 299 A CA 2.156 54.179 52.037 -0.024 0.000 0.622 299 A CB -1.528 17.457 19.000 -0.025 0.000 0.831 299 A HN 0.593 nan 8.150 nan 0.000 0.444 300 A N 0.214 123.022 122.820 -0.020 0.000 1.859 300 A HA -0.317 4.003 4.320 0.000 0.000 0.218 300 A C 2.076 179.649 177.584 -0.017 0.000 1.242 300 A CA 2.479 54.505 52.037 -0.018 0.000 0.661 300 A CB -0.890 18.101 19.000 -0.015 0.000 0.842 300 A HN 0.600 nan 8.150 nan 0.000 0.455 301 K N -0.393 119.997 120.400 -0.016 0.000 2.059 301 K HA -0.175 4.145 4.320 0.000 0.000 0.212 301 K C 2.280 178.870 176.600 -0.016 0.000 1.050 301 K CA 1.448 57.726 56.287 -0.015 0.000 0.927 301 K CB -0.544 31.947 32.500 -0.015 0.000 0.714 301 K HN 0.498 nan 8.250 nan 0.000 0.447 302 A N 0.948 123.757 122.820 -0.018 0.000 1.948 302 A HA -0.064 4.256 4.320 0.000 0.000 0.220 302 A C 1.432 179.005 177.584 -0.018 0.000 1.177 302 A CA 1.694 53.720 52.037 -0.019 0.000 0.636 302 A CB -0.782 18.204 19.000 -0.022 0.000 0.815 302 A HN 0.548 nan 8.150 nan 0.000 0.449 303 G N -1.189 107.599 108.800 -0.019 0.000 2.919 303 G HA2 -0.052 3.908 3.960 0.000 0.000 0.225 303 G HA3 -0.052 3.908 3.960 0.000 0.000 0.225 303 G C -0.424 174.462 174.900 -0.022 0.000 1.117 303 G CA -0.070 45.018 45.100 -0.019 0.000 1.033 303 G HN 0.630 nan 8.290 nan 0.000 0.532 304 I N -0.080 120.474 120.570 -0.027 0.000 2.509 304 I HA 0.508 4.678 4.170 0.000 0.000 0.293 304 I C 0.267 176.359 176.117 -0.042 0.000 1.020 304 I CA -0.972 60.307 61.300 -0.035 0.000 1.088 304 I CB 2.113 40.088 38.000 -0.041 0.000 1.267 304 I HN 0.008 nan 8.210 nan 0.000 0.430 305 K N 3.922 124.293 120.400 -0.048 0.000 2.164 305 K HA 0.686 5.006 4.320 0.000 0.000 0.258 305 K C -0.315 176.232 176.600 -0.088 0.000 0.951 305 K CA -0.783 55.473 56.287 -0.052 0.000 0.844 305 K CB 2.056 34.535 32.500 -0.035 0.000 1.099 305 K HN 0.728 nan 8.250 nan 0.000 0.435 306 A N 1.228 123.996 122.820 -0.088 0.000 2.548 306 A HA 0.366 4.687 4.320 0.000 0.000 0.247 306 A C 1.106 178.603 177.584 -0.145 0.000 1.067 306 A CA 1.081 53.036 52.037 -0.137 0.000 0.757 306 A CB -0.806 18.148 19.000 -0.078 0.000 0.996 306 A HN 0.973 nan 8.150 nan 0.000 0.504 307 G N 2.355 110.962 108.800 -0.322 0.000 2.154 307 G HA2 -0.127 3.833 3.960 0.000 0.000 0.186 307 G HA3 -0.127 3.833 3.960 0.000 0.000 0.186 307 G C -0.310 174.521 174.900 -0.114 0.000 1.000 307 G CA 0.127 45.124 45.100 -0.171 0.000 0.664 307 G HN 0.774 nan 8.290 nan 0.000 0.513 308 D N -0.435 119.839 120.400 -0.211 0.000 2.332 308 D HA 0.689 5.329 4.640 0.000 0.000 0.252 308 D C 0.104 176.350 176.300 -0.089 0.000 1.050 308 D CA -0.304 53.639 54.000 -0.095 0.000 0.970 308 D CB 2.175 42.928 40.800 -0.078 0.000 1.141 308 D HN 0.132 nan 8.370 nan 0.000 0.485 309 V N 1.305 121.226 119.914 0.011 0.000 2.656 309 V HA 0.390 4.510 4.120 0.000 0.000 0.307 309 V C -0.127 175.987 176.094 0.033 0.000 1.051 309 V CA -0.762 61.574 62.300 0.059 0.000 0.893 309 V CB 1.924 33.828 31.823 0.134 0.000 0.999 309 V HN 0.345 nan 8.190 nan 0.000 0.426 310 I N 3.114 123.704 120.570 0.033 0.000 2.353 310 I HA 0.335 4.505 4.170 0.000 0.000 0.293 310 I C 1.091 177.222 176.117 0.023 0.000 0.992 310 I CA 0.050 61.358 61.300 0.013 0.000 1.268 310 I CB 1.716 39.710 38.000 -0.010 0.000 1.387 310 I HN 0.669 nan 8.210 nan 0.000 0.478 311 T N 2.626 117.189 114.554 0.014 0.000 2.990 311 T HA 0.131 4.481 4.350 0.000 0.000 0.249 311 T C 0.402 175.106 174.700 0.006 0.000 1.039 311 T CA 0.424 62.534 62.100 0.017 0.000 1.036 311 T CB 0.205 69.083 68.868 0.017 0.000 0.994 311 T HN 0.774 nan 8.240 nan 0.000 0.489 312 S N 0.599 116.298 115.700 -0.003 0.000 2.570 312 S HA 0.726 5.196 4.470 0.000 0.000 0.270 312 S C -1.817 172.773 174.600 -0.018 0.000 1.149 312 S CA -0.963 57.232 58.200 -0.008 0.000 0.837 312 S CB 1.917 65.114 63.200 -0.005 0.000 1.124 312 S HN 0.221 nan 8.310 nan 0.000 0.465 313 L N 2.002 123.213 121.223 -0.021 0.000 2.406 313 L HA 0.659 4.999 4.340 0.000 0.000 0.272 313 L C -0.497 176.359 176.870 -0.023 0.000 0.980 313 L CA 0.162 54.985 54.840 -0.028 0.000 0.831 313 L CB 0.911 42.947 42.059 -0.039 0.000 1.253 313 L HN 0.857 nan 8.230 nan 0.000 0.406 314 N N 4.310 122.997 118.700 -0.022 0.000 2.716 314 N HA -0.216 4.524 4.740 0.000 0.000 0.250 314 N C 1.057 176.559 175.510 -0.014 0.000 1.033 314 N CA 1.526 54.565 53.050 -0.018 0.000 0.727 314 N CB -1.169 37.305 38.487 -0.021 0.000 0.950 314 N HN 1.337 nan 8.380 nan 0.000 0.541 315 G N -1.667 107.126 108.800 -0.012 0.000 2.304 315 G HA2 -0.367 3.593 3.960 0.000 0.000 0.252 315 G HA3 -0.367 3.593 3.960 0.000 0.000 0.252 315 G C 0.063 174.959 174.900 -0.006 0.000 1.014 315 G CA 0.641 45.737 45.100 -0.008 0.000 0.619 315 G HN 0.337 nan 8.290 nan 0.000 0.525 316 K N 2.230 122.625 120.400 -0.009 0.000 2.292 316 K HA 0.408 4.728 4.320 0.000 0.000 0.290 316 K C -2.191 174.405 176.600 -0.006 0.000 1.083 316 K CA -2.036 54.247 56.287 -0.007 0.000 0.918 316 K CB 0.817 33.311 32.500 -0.010 0.000 1.089 316 K HN 0.214 nan 8.250 nan 0.000 0.473 317 P HA -0.028 nan 4.420 nan 0.000 0.267 317 P C -0.168 177.133 177.300 0.002 0.000 1.195 317 P CA 0.399 63.500 63.100 0.003 0.000 0.773 317 P CB 0.432 32.136 31.700 0.007 0.000 0.837 318 I N 1.334 121.907 120.570 0.005 0.000 2.355 318 I HA 0.095 4.265 4.170 0.000 0.000 0.288 318 I C 1.621 177.750 176.117 0.019 0.000 0.999 318 I CA -0.153 61.150 61.300 0.004 0.000 1.163 318 I CB 1.522 39.520 38.000 -0.003 0.000 1.316 318 I HN 0.366 nan 8.210 nan 0.000 0.454 319 S N 4.657 120.370 115.700 0.021 0.000 2.356 319 S HA -0.060 4.410 4.470 0.000 0.000 0.223 319 S C 0.749 175.377 174.600 0.046 0.000 1.032 319 S CA 1.167 59.386 58.200 0.032 0.000 1.005 319 S CB -0.022 63.198 63.200 0.033 0.000 0.867 319 S HN 0.789 nan 8.310 nan 0.000 0.449 320 S N -1.663 114.068 115.700 0.052 0.000 2.636 320 S HA 0.491 4.961 4.470 0.000 0.000 0.266 320 S C -0.020 174.648 174.600 0.112 0.000 1.147 320 S CA -0.341 57.914 58.200 0.092 0.000 0.815 320 S CB -0.042 63.214 63.200 0.094 0.000 1.119 320 S HN 0.194 nan 8.310 nan 0.000 0.470 321 F N 1.867 121.829 119.950 0.020 0.000 2.069 321 F HA 0.027 4.554 4.527 0.000 0.000 0.298 321 F C 2.673 178.474 175.800 0.002 0.000 1.113 321 F CA 2.489 60.499 58.000 0.017 0.000 1.214 321 F CB -0.829 38.186 39.000 0.025 0.000 0.978 321 F HN 0.864 nan 8.300 nan 0.000 0.474 322 A N 0.669 123.673 122.820 0.307 0.000 1.896 322 A HA -0.318 4.002 4.320 0.000 0.000 0.220 322 A C 2.410 180.007 177.584 0.022 0.000 1.206 322 A CA 2.738 54.873 52.037 0.164 0.000 0.647 322 A CB -1.780 17.279 19.000 0.099 0.000 0.828 322 A HN 0.601 nan 8.150 nan 0.000 0.455 323 A N -0.431 122.390 122.820 0.002 0.000 1.851 323 A HA -0.128 4.192 4.320 0.000 0.000 0.216 323 A C 2.179 179.718 177.584 -0.073 0.000 1.195 323 A CA 1.791 53.808 52.037 -0.033 0.000 0.622 323 A CB -0.854 18.136 19.000 -0.017 0.000 0.831 323 A HN 0.761 nan 8.150 nan 0.000 0.444 324 L N -0.233 120.914 121.223 -0.128 0.000 2.034 324 L HA -0.278 4.062 4.340 0.000 0.000 0.217 324 L C 2.429 179.173 176.870 -0.210 0.000 1.077 324 L CA 2.785 57.504 54.840 -0.201 0.000 0.769 324 L CB -1.023 40.843 42.059 -0.323 0.000 0.890 324 L HN 0.572 nan 8.230 nan 0.000 0.435 325 R N -0.585 119.754 120.500 -0.267 0.000 2.109 325 R HA -0.189 4.151 4.340 0.000 0.000 0.227 325 R C 2.350 178.753 176.300 0.172 0.000 1.132 325 R CA 2.078 58.121 56.100 -0.095 0.000 0.907 325 R CB -0.563 29.690 30.300 -0.079 0.000 0.825 325 R HN 0.531 nan 8.270 nan 0.000 0.432 326 A N 0.928 123.867 122.820 0.197 0.000 1.915 326 A HA -0.293 4.027 4.320 0.000 0.000 0.220 326 A C 2.111 179.720 177.584 0.042 0.000 1.198 326 A CA 1.869 54.060 52.037 0.257 0.000 0.647 326 A CB -0.762 18.272 19.000 0.057 0.000 0.825 326 A HN 0.485 nan 8.150 nan 0.000 0.456 327 Q N -0.693 119.096 119.800 -0.018 0.000 2.077 327 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 327 Q C 2.445 178.397 176.000 -0.081 0.000 0.989 327 Q CA 2.423 58.191 55.803 -0.057 0.000 0.853 327 Q CB -0.874 27.827 28.738 -0.062 0.000 0.907 327 Q HN 0.893 nan 8.270 nan 0.000 0.418 328 V N -3.303 116.564 119.914 -0.078 0.000 2.685 328 V HA 0.198 4.318 4.120 0.000 0.000 0.244 328 V C 2.130 178.132 176.094 -0.154 0.000 1.054 328 V CA 1.642 63.885 62.300 -0.096 0.000 1.076 328 V CB -1.077 30.699 31.823 -0.079 0.000 0.725 328 V HN 0.227 nan 8.190 nan 0.000 0.467 329 G N 0.419 109.097 108.800 -0.204 0.000 2.475 329 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 329 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 329 G C 1.520 176.084 174.900 -0.559 0.000 1.125 329 G CA 1.811 46.562 45.100 -0.582 0.000 0.755 329 G HN 0.490 nan 8.290 nan 0.000 0.565 330 T N 1.211 115.526 114.554 -0.398 0.000 2.635 330 T HA -0.061 4.289 4.350 0.000 0.000 0.267 330 T C 1.441 176.028 174.700 -0.189 0.000 1.040 330 T CA 0.860 62.807 62.100 -0.256 0.000 1.156 330 T CB -0.177 68.596 68.868 -0.158 0.000 0.863 330 T HN 0.213 nan 8.240 nan 0.000 0.430 331 M N 2.014 121.520 119.600 -0.157 0.000 2.226 331 M HA 0.217 4.697 4.480 0.000 0.000 0.324 331 M C -2.242 173.985 176.300 -0.122 0.000 1.112 331 M CA -1.686 53.544 55.300 -0.117 0.000 1.176 331 M CB 0.420 32.965 32.600 -0.092 0.000 1.430 331 M HN -0.022 nan 8.290 nan 0.000 0.462 332 P HA 0.230 nan 4.420 nan 0.000 0.288 332 P C -0.762 176.475 177.300 -0.104 0.000 1.267 332 P CA -0.480 62.552 63.100 -0.114 0.000 0.815 332 P CB 0.661 32.298 31.700 -0.104 0.000 0.989 333 V N 2.301 122.147 119.914 -0.114 0.000 2.872 333 V HA 0.071 4.191 4.120 0.000 0.000 0.302 333 V C 1.996 178.042 176.094 -0.080 0.000 1.166 333 V CA 1.999 64.243 62.300 -0.094 0.000 1.298 333 V CB -1.092 30.672 31.823 -0.099 0.000 0.894 333 V HN 1.094 nan 8.190 nan 0.000 0.509 334 G N 3.197 111.960 108.800 -0.062 0.000 2.234 334 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 334 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 334 G C 0.443 175.316 174.900 -0.044 0.000 0.987 334 G CA 0.228 45.298 45.100 -0.050 0.000 0.625 334 G HN 0.892 nan 8.290 nan 0.000 0.532 335 S N 1.827 117.496 115.700 -0.051 0.000 2.546 335 S HA 0.310 4.781 4.470 0.000 0.000 0.290 335 S C 0.777 175.353 174.600 -0.039 0.000 1.262 335 S CA 0.408 58.581 58.200 -0.045 0.000 1.083 335 S CB 0.569 63.737 63.200 -0.053 0.000 0.859 335 S HN 0.521 nan 8.310 nan 0.000 0.495 336 K N 2.315 122.696 120.400 -0.032 0.000 2.154 336 K HA 0.647 4.967 4.320 0.000 0.000 0.264 336 K C -0.329 176.254 176.600 -0.030 0.000 1.008 336 K CA -0.558 55.712 56.287 -0.029 0.000 0.937 336 K CB 0.541 33.028 32.500 -0.023 0.000 1.002 336 K HN 0.503 nan 8.250 nan 0.000 0.469 337 L N -2.553 118.653 121.223 -0.029 0.000 2.869 337 L HA 0.513 4.853 4.340 0.000 0.000 0.265 337 L C -1.142 175.712 176.870 -0.026 0.000 1.011 337 L CA -0.872 53.951 54.840 -0.029 0.000 0.913 337 L CB 2.017 44.054 42.059 -0.036 0.000 1.490 337 L HN 0.416 nan 8.230 nan 0.000 0.410 338 T N 1.615 116.154 114.554 -0.025 0.000 2.886 338 T HA 0.814 5.165 4.350 0.000 0.000 0.292 338 T C -0.723 173.964 174.700 -0.023 0.000 1.012 338 T CA -0.435 61.652 62.100 -0.022 0.000 0.982 338 T CB 1.510 70.368 68.868 -0.017 0.000 1.018 338 T HN 0.608 nan 8.240 nan 0.000 0.451 339 L N 1.439 122.649 121.223 -0.022 0.000 2.341 339 L HA 0.832 5.172 4.340 0.000 0.000 0.267 339 L C 0.451 177.311 176.870 -0.016 0.000 1.009 339 L CA -1.165 53.662 54.840 -0.022 0.000 0.819 339 L CB 2.109 44.151 42.059 -0.028 0.000 1.323 339 L HN 0.809 nan 8.230 nan 0.000 0.425 340 G N 2.010 110.802 108.800 -0.013 0.000 2.533 340 G HA2 0.594 4.554 3.960 0.000 0.000 0.310 340 G HA3 0.594 4.554 3.960 0.000 0.000 0.310 340 G C -0.491 174.406 174.900 -0.005 0.000 1.266 340 G CA -0.304 44.791 45.100 -0.007 0.000 0.967 340 G HN 0.328 nan 8.290 nan 0.000 0.493 341 L N 1.050 122.270 121.223 -0.004 0.000 2.985 341 L HA 0.688 5.029 4.340 0.000 0.000 0.201 341 L C -0.120 176.754 176.870 0.008 0.000 1.291 341 L CA -0.922 53.917 54.840 -0.001 0.000 1.141 341 L CB 1.279 43.333 42.059 -0.008 0.000 2.131 341 L HN 0.420 nan 8.230 nan 0.000 0.538 342 L N 0.787 122.017 121.223 0.011 0.000 2.662 342 L HA 0.170 4.510 4.340 0.000 0.000 0.237 342 L C -0.692 176.193 176.870 0.024 0.000 1.158 342 L CA -0.133 54.718 54.840 0.019 0.000 1.000 342 L CB 0.045 42.120 42.059 0.027 0.000 1.182 342 L HN 0.497 nan 8.230 nan 0.000 0.598 343 R N 0.138 120.647 120.500 0.015 0.000 2.357 343 R HA 0.597 4.937 4.340 0.000 0.000 0.296 343 R C -0.644 175.668 176.300 0.020 0.000 1.052 343 R CA -0.426 55.684 56.100 0.017 0.000 0.988 343 R CB 0.544 30.846 30.300 0.004 0.000 1.025 343 R HN 0.350 nan 8.270 nan 0.000 0.469 344 D N 2.399 122.815 120.400 0.028 0.000 2.802 344 D HA -0.183 4.457 4.640 0.000 0.000 0.229 344 D C 1.082 177.395 176.300 0.021 0.000 1.203 344 D CA 1.799 55.813 54.000 0.025 0.000 0.712 344 D CB -1.216 39.594 40.800 0.018 0.000 0.973 344 D HN 1.065 nan 8.370 nan 0.000 0.407 345 G N 0.168 108.983 108.800 0.025 0.000 2.230 345 G HA2 -0.409 3.551 3.960 0.000 0.000 0.270 345 G HA3 -0.409 3.551 3.960 0.000 0.000 0.270 345 G C 0.455 175.364 174.900 0.016 0.000 0.987 345 G CA 1.199 46.312 45.100 0.020 0.000 0.664 345 G HN 0.622 nan 8.290 nan 0.000 0.539 346 K N 0.464 120.872 120.400 0.014 0.000 2.265 346 K HA 0.372 4.692 4.320 0.000 0.000 0.267 346 K C 0.477 177.083 176.600 0.009 0.000 0.994 346 K CA -0.795 55.498 56.287 0.010 0.000 0.860 346 K CB 0.544 33.049 32.500 0.008 0.000 1.099 346 K HN 0.071 nan 8.250 nan 0.000 0.448 347 Q N 1.805 121.610 119.800 0.008 0.000 2.432 347 Q HA 0.158 4.498 4.340 0.000 0.000 0.264 347 Q C -0.673 175.328 176.000 0.003 0.000 1.035 347 Q CA 0.182 55.988 55.803 0.006 0.000 0.908 347 Q CB 1.407 30.148 28.738 0.006 0.000 1.280 347 Q HN 0.387 nan 8.270 nan 0.000 0.455 348 V N 2.447 122.362 119.914 0.001 0.000 2.888 348 V HA 0.382 4.502 4.120 0.000 0.000 0.309 348 V C -0.931 175.160 176.094 -0.005 0.000 1.114 348 V CA -0.997 61.301 62.300 -0.003 0.000 0.940 348 V CB 2.543 34.362 31.823 -0.005 0.000 1.021 348 V HN 0.707 nan 8.190 nan 0.000 0.426 349 N N 1.191 119.887 118.700 -0.007 0.000 2.314 349 N HA 0.793 5.533 4.740 0.000 0.000 0.294 349 N C -1.334 174.170 175.510 -0.011 0.000 1.029 349 N CA -0.282 52.763 53.050 -0.009 0.000 0.845 349 N CB 2.271 40.753 38.487 -0.007 0.000 1.321 349 N HN 0.567 nan 8.380 nan 0.000 0.481 350 V N 2.158 122.063 119.914 -0.014 0.000 3.007 350 V HA 0.580 4.700 4.120 0.000 0.000 0.311 350 V C -1.343 174.740 176.094 -0.018 0.000 1.120 350 V CA -0.690 61.601 62.300 -0.016 0.000 0.980 350 V CB 2.187 33.999 31.823 -0.018 0.000 1.033 350 V HN 0.661 nan 8.190 nan 0.000 0.429 351 N N 3.700 122.390 118.700 -0.017 0.000 2.459 351 N HA 0.802 5.542 4.740 0.000 0.000 0.288 351 N C -0.910 174.587 175.510 -0.022 0.000 1.186 351 N CA -0.352 52.687 53.050 -0.019 0.000 0.917 351 N CB 2.120 40.597 38.487 -0.017 0.000 1.219 351 N HN 0.687 nan 8.380 nan 0.000 0.525 352 L N -0.665 120.544 121.223 -0.024 0.000 2.947 352 L HA 0.408 4.748 4.340 0.000 0.000 0.272 352 L C -1.395 175.458 176.870 -0.028 0.000 1.071 352 L CA -0.557 54.268 54.840 -0.026 0.000 0.987 352 L CB 2.338 44.380 42.059 -0.029 0.000 1.577 352 L HN 0.625 nan 8.230 nan 0.000 0.373 353 E N 0.798 120.980 120.200 -0.030 0.000 2.343 353 E HA 0.366 4.716 4.350 0.000 0.000 0.286 353 E C -1.814 174.764 176.600 -0.036 0.000 0.915 353 E CA -0.630 55.750 56.400 -0.033 0.000 0.784 353 E CB 1.760 31.443 29.700 -0.030 0.000 1.251 353 E HN 0.485 nan 8.360 nan 0.000 0.407 354 L N 3.403 124.600 121.223 -0.043 0.000 2.485 354 L HA 0.125 4.465 4.340 0.000 0.000 0.275 354 L C 0.743 177.586 176.870 -0.045 0.000 1.207 354 L CA 0.473 55.285 54.840 -0.047 0.000 0.855 354 L CB 0.374 42.398 42.059 -0.059 0.000 1.114 354 L HN 0.635 nan 8.230 nan 0.000 0.485 355 Q N 1.512 121.288 119.800 -0.040 0.000 2.823 355 Q HA 0.368 4.708 4.340 0.000 0.000 0.230 355 Q C -0.526 175.449 176.000 -0.041 0.000 1.026 355 Q CA -0.910 54.870 55.803 -0.038 0.000 0.940 355 Q CB 1.225 29.946 28.738 -0.029 0.000 1.382 355 Q HN 0.548 nan 8.270 nan 0.000 0.502 356 Q N -0.212 119.566 119.800 -0.037 0.000 2.447 356 Q HA 0.232 4.572 4.340 0.000 0.000 0.180 356 Q C -0.023 175.961 176.000 -0.027 0.000 1.135 356 Q CA 0.045 55.826 55.803 -0.037 0.000 1.206 356 Q CB 0.493 29.210 28.738 -0.034 0.000 1.351 356 Q HN 0.473 nan 8.270 nan 0.000 0.646 357 S N -1.730 113.957 115.700 -0.022 0.000 4.438 357 S HA 0.215 4.685 4.470 0.000 0.000 0.233 357 S C -1.661 172.935 174.600 -0.007 0.000 1.080 357 S CA 0.054 58.248 58.200 -0.010 0.000 1.101 357 S CB 0.439 63.636 63.200 -0.006 0.000 1.989 357 S HN 0.700 nan 8.310 nan 0.000 0.546 358 S N 1.367 117.066 115.700 -0.002 0.000 2.653 358 S HA 0.230 4.700 4.470 0.000 0.000 0.155 358 S C -0.574 174.029 174.600 0.005 0.000 0.868 358 S CA -0.464 57.736 58.200 -0.001 0.000 0.958 358 S CB -0.778 62.423 63.200 0.002 0.000 1.694 358 S HN 0.806 nan 8.310 nan 0.000 0.550 359 Q N 1.289 121.091 119.800 0.003 0.000 2.177 359 Q HA 0.759 5.099 4.340 0.000 0.000 0.183 359 Q C -0.903 175.100 176.000 0.006 0.000 1.040 359 Q CA -0.769 55.041 55.803 0.011 0.000 1.089 359 Q CB 0.324 29.067 28.738 0.009 0.000 1.130 359 Q HN 0.312 nan 8.270 nan 0.000 0.575 360 N N -0.037 118.670 118.700 0.011 0.000 2.287 360 N HA 0.375 5.115 4.740 0.000 0.000 0.289 360 N C -1.620 173.895 175.510 0.007 0.000 1.066 360 N CA -0.576 52.478 53.050 0.008 0.000 0.841 360 N CB 2.152 40.646 38.487 0.012 0.000 1.599 360 N HN 0.700 nan 8.380 nan 0.000 0.476 361 Q N -1.292 118.507 119.800 -0.001 0.000 2.813 361 Q HA 0.563 4.903 4.340 0.000 0.000 0.338 361 Q C -1.301 174.692 176.000 -0.011 0.000 0.785 361 Q CA -1.088 54.714 55.803 -0.003 0.000 0.834 361 Q CB 0.223 28.957 28.738 -0.007 0.000 1.329 361 Q HN 0.164 nan 8.270 nan 0.000 0.511 362 V N 0.875 120.780 119.914 -0.015 0.000 4.665 362 V HA -0.198 3.922 4.120 0.000 0.000 0.459 362 V C -0.188 175.881 176.094 -0.042 0.000 0.691 362 V CA 1.390 63.672 62.300 -0.030 0.000 1.763 362 V CB -1.385 30.414 31.823 -0.040 0.000 2.086 362 V HN 0.828 nan 8.190 nan 0.000 0.494 363 D N 3.454 123.830 120.400 -0.039 0.000 2.437 363 D HA 0.535 5.175 4.640 0.000 0.000 0.259 363 D C 1.234 177.480 176.300 -0.090 0.000 1.118 363 D CA 0.054 54.031 54.000 -0.038 0.000 1.017 363 D CB 1.768 42.567 40.800 -0.001 0.000 1.120 363 D HN 0.647 nan 8.370 nan 0.000 0.541 364 S N -0.736 114.925 115.700 -0.065 0.000 2.660 364 S HA -0.048 4.422 4.470 0.000 0.000 0.228 364 S C 1.302 175.926 174.600 0.041 0.000 0.966 364 S CA 1.038 59.169 58.200 -0.115 0.000 0.940 364 S CB -0.506 62.763 63.200 0.114 0.000 0.773 364 S HN 0.373 nan 8.310 nan 0.000 0.535 365 S N 1.255 116.978 115.700 0.037 0.000 2.545 365 S HA 0.037 4.507 4.470 0.000 0.000 0.232 365 S C 1.812 176.443 174.600 0.051 0.000 1.070 365 S CA 0.442 58.695 58.200 0.089 0.000 0.923 365 S CB -0.801 62.449 63.200 0.083 0.000 0.806 365 S HN 0.654 nan 8.310 nan 0.000 0.506 366 S N 1.391 117.094 115.700 0.005 0.000 2.547 366 S HA 0.215 4.685 4.470 0.000 0.000 0.235 366 S C 1.424 176.011 174.600 -0.023 0.000 0.980 366 S CA 0.654 58.855 58.200 0.002 0.000 0.941 366 S CB -0.724 62.471 63.200 -0.008 0.000 0.763 366 S HN 0.678 nan 8.310 nan 0.000 0.532 367 I N -2.104 118.422 120.570 -0.075 0.000 4.398 367 I HA 0.277 4.447 4.170 0.000 0.000 0.310 367 I C 1.568 177.682 176.117 -0.005 0.000 1.232 367 I CA 0.099 61.335 61.300 -0.106 0.000 1.312 367 I CB -0.113 37.734 38.000 -0.255 0.000 1.347 367 I HN 0.178 nan 8.210 nan 0.000 0.454 368 F N 1.349 121.313 119.950 0.023 0.000 2.416 368 F HA 0.050 4.577 4.527 0.000 0.000 0.296 368 F C 0.676 176.489 175.800 0.022 0.000 1.099 368 F CA 0.274 58.287 58.000 0.022 0.000 1.427 368 F CB 0.149 39.162 39.000 0.021 0.000 1.079 368 F HN 0.131 nan 8.300 nan 0.000 0.536 369 N N 0.344 119.168 118.700 0.208 0.000 2.610 369 N HA -0.157 4.583 4.740 0.000 0.000 0.271 369 N C 0.176 175.757 175.510 0.118 0.000 1.146 369 N CA 0.845 53.973 53.050 0.131 0.000 0.711 369 N CB -0.881 37.661 38.487 0.093 0.000 0.883 369 N HN 0.595 nan 8.380 nan 0.000 0.548 370 G N 0.206 109.081 108.800 0.124 0.000 2.541 370 G HA2 -0.220 3.740 3.960 0.000 0.000 0.201 370 G HA3 -0.220 3.740 3.960 0.000 0.000 0.201 370 G C 0.044 174.997 174.900 0.088 0.000 1.026 370 G CA -0.110 45.042 45.100 0.087 0.000 0.687 370 G HN 0.413 nan 8.290 nan 0.000 0.492 371 I N 4.154 124.796 120.570 0.121 0.000 2.352 371 I HA 0.292 4.462 4.170 0.000 0.000 0.303 371 I C 0.989 177.236 176.117 0.216 0.000 1.194 371 I CA -0.203 61.143 61.300 0.077 0.000 1.518 371 I CB -0.178 37.677 38.000 -0.240 0.000 1.489 371 I HN 0.320 nan 8.210 nan 0.000 0.702 372 E N 3.104 123.382 120.200 0.130 0.000 2.683 372 E HA 0.465 4.816 4.350 0.000 0.000 0.266 372 E C 1.035 177.713 176.600 0.130 0.000 1.434 372 E CA 0.385 56.858 56.400 0.121 0.000 1.137 372 E CB 0.237 29.982 29.700 0.076 0.000 0.992 372 E HN 0.651 nan 8.360 nan 0.000 0.607 373 G N -0.601 108.258 108.800 0.098 0.000 2.341 373 G HA2 0.111 4.071 3.960 0.000 0.000 0.196 373 G HA3 0.111 4.071 3.960 0.000 0.000 0.196 373 G C -0.683 174.266 174.900 0.082 0.000 1.231 373 G CA -0.529 44.626 45.100 0.091 0.000 1.155 373 G HN 0.796 nan 8.290 nan 0.000 0.529 374 A N 0.064 122.934 122.820 0.084 0.000 2.507 374 A HA 0.514 4.835 4.320 0.000 0.000 0.235 374 A C 0.675 178.280 177.584 0.036 0.000 1.070 374 A CA 1.157 53.227 52.037 0.055 0.000 0.768 374 A CB -0.126 18.906 19.000 0.055 0.000 1.011 374 A HN 0.702 nan 8.150 nan 0.000 0.502 375 E N -0.029 120.181 120.200 0.016 0.000 2.371 375 E HA 0.503 4.853 4.350 0.000 0.000 0.257 375 E C -0.590 175.997 176.600 -0.021 0.000 1.134 375 E CA 0.151 56.548 56.400 -0.005 0.000 0.919 375 E CB 0.728 30.426 29.700 -0.002 0.000 1.025 375 E HN 0.648 nan 8.360 nan 0.000 0.438 376 M N 0.614 120.187 119.600 -0.045 0.000 2.470 376 M HA 0.348 4.828 4.480 0.000 0.000 0.285 376 M C -0.912 175.355 176.300 -0.054 0.000 1.213 376 M CA -0.686 54.578 55.300 -0.060 0.000 0.901 376 M CB 2.342 34.872 32.600 -0.117 0.000 1.718 376 M HN 0.618 nan 8.290 nan 0.000 0.469 377 S N 0.044 115.718 115.700 -0.042 0.000 2.636 377 S HA 0.599 5.069 4.470 0.000 0.000 0.268 377 S C -1.277 173.308 174.600 -0.025 0.000 1.159 377 S CA -1.173 57.008 58.200 -0.033 0.000 0.815 377 S CB 1.299 64.484 63.200 -0.025 0.000 1.130 377 S HN 0.681 nan 8.310 nan 0.000 0.471 378 N N 1.065 119.756 118.700 -0.016 0.000 2.294 378 N HA 0.367 5.108 4.740 0.000 0.000 0.248 378 N C -0.527 174.978 175.510 -0.009 0.000 1.300 378 N CA -0.065 52.981 53.050 -0.007 0.000 0.925 378 N CB 0.159 38.652 38.487 0.009 0.000 1.188 378 N HN 0.703 nan 8.380 nan 0.000 0.512 379 K N -0.622 119.775 120.400 -0.004 0.000 2.525 379 K HA 0.367 4.687 4.320 0.000 0.000 0.254 379 K C 0.360 176.959 176.600 -0.002 0.000 0.934 379 K CA -0.299 55.984 56.287 -0.006 0.000 0.802 379 K CB 1.186 33.681 32.500 -0.007 0.000 1.295 379 K HN 0.615 nan 8.250 nan 0.000 0.433 380 G N 3.727 112.524 108.800 -0.005 0.000 2.661 380 G HA2 -0.386 3.574 3.960 0.000 0.000 0.327 380 G HA3 -0.386 3.574 3.960 0.000 0.000 0.327 380 G C 0.257 175.159 174.900 0.004 0.000 1.320 380 G CA 0.837 45.935 45.100 -0.003 0.000 0.997 380 G HN 0.699 nan 8.290 nan 0.000 0.543 381 K N -0.116 120.289 120.400 0.008 0.000 3.054 381 K HA 0.156 4.476 4.320 0.000 0.000 0.348 381 K C 0.341 176.953 176.600 0.020 0.000 1.024 381 K CA 0.182 56.480 56.287 0.018 0.000 1.316 381 K CB -0.204 32.305 32.500 0.015 0.000 1.328 381 K HN 0.344 nan 8.250 nan 0.000 0.534 382 D N 1.988 122.400 120.400 0.020 0.000 2.885 382 D HA 0.001 4.641 4.640 0.000 0.000 0.234 382 D C -0.027 176.278 176.300 0.009 0.000 1.129 382 D CA 0.428 54.437 54.000 0.016 0.000 0.991 382 D CB 0.061 40.869 40.800 0.013 0.000 1.137 382 D HN 0.202 nan 8.370 nan 0.000 0.459 383 Q N 0.005 119.809 119.800 0.006 0.000 2.189 383 Q HA 0.333 4.673 4.340 0.000 0.000 0.221 383 Q C 1.086 177.084 176.000 -0.003 0.000 0.848 383 Q CA -0.348 55.455 55.803 0.001 0.000 1.007 383 Q CB 0.858 29.595 28.738 -0.001 0.000 1.116 383 Q HN 0.378 nan 8.270 nan 0.000 0.481 384 G N -0.061 108.738 108.800 -0.001 0.000 2.685 384 G HA2 -0.188 3.772 3.960 0.000 0.000 0.387 384 G HA3 -0.188 3.772 3.960 0.000 0.000 0.387 384 G C -0.936 173.960 174.900 -0.007 0.000 1.324 384 G CA -0.643 44.454 45.100 -0.004 0.000 0.878 384 G HN 0.066 nan 8.290 nan 0.000 0.527 385 V N -0.084 119.824 119.914 -0.010 0.000 2.427 385 V HA 0.593 4.713 4.120 0.000 0.000 0.286 385 V C 0.647 176.732 176.094 -0.014 0.000 1.034 385 V CA -0.684 61.606 62.300 -0.016 0.000 0.893 385 V CB 1.502 33.309 31.823 -0.028 0.000 0.982 385 V HN 0.866 nan 8.190 nan 0.000 0.452 386 V N 5.298 125.203 119.914 -0.015 0.000 2.427 386 V HA 0.305 4.425 4.120 0.000 0.000 0.286 386 V C 0.107 176.195 176.094 -0.010 0.000 1.034 386 V CA -0.544 61.750 62.300 -0.011 0.000 0.893 386 V CB 2.022 33.839 31.823 -0.010 0.000 0.982 386 V HN 0.671 nan 8.190 nan 0.000 0.452 387 V N 6.635 126.549 119.914 0.000 0.000 2.421 387 V HA 0.156 4.276 4.120 0.000 0.000 0.271 387 V C 1.166 177.264 176.094 0.005 0.000 1.031 387 V CA 0.108 62.413 62.300 0.008 0.000 1.032 387 V CB 0.424 32.263 31.823 0.026 0.000 1.009 387 V HN 0.980 nan 8.190 nan 0.000 0.477 388 N N 5.406 124.106 118.700 0.001 0.000 2.047 388 N HA -0.005 4.735 4.740 0.000 0.000 0.193 388 N C 0.232 175.746 175.510 0.008 0.000 1.055 388 N CA 1.487 54.538 53.050 0.002 0.000 0.847 388 N CB -0.096 38.389 38.487 -0.003 0.000 1.038 388 N HN 0.755 nan 8.380 nan 0.000 0.427 389 N N -0.164 118.544 118.700 0.013 0.000 2.599 389 N HA 0.138 4.878 4.740 0.000 0.000 0.283 389 N C -1.417 174.108 175.510 0.025 0.000 1.160 389 N CA -0.335 52.725 53.050 0.017 0.000 0.869 389 N CB 2.160 40.655 38.487 0.013 0.000 1.448 389 N HN -0.030 nan 8.380 nan 0.000 0.535 390 V N 0.916 120.847 119.914 0.028 0.000 2.572 390 V HA 0.366 4.487 4.120 0.000 0.000 0.291 390 V C 1.113 177.224 176.094 0.028 0.000 1.039 390 V CA -0.166 62.155 62.300 0.035 0.000 1.055 390 V CB 0.617 32.461 31.823 0.035 0.000 0.969 390 V HN 0.307 nan 8.190 nan 0.000 0.482 391 K N 3.535 123.953 120.400 0.031 0.000 3.063 391 K HA 0.329 4.649 4.320 0.000 0.000 0.353 391 K C 1.232 177.845 176.600 0.022 0.000 1.008 391 K CA 0.572 56.874 56.287 0.025 0.000 1.228 391 K CB -0.309 32.208 32.500 0.027 0.000 1.165 391 K HN 0.860 nan 8.250 nan 0.000 0.495 392 T N -0.470 114.095 114.554 0.020 0.000 3.499 392 T HA 0.099 4.449 4.350 0.000 0.000 0.227 392 T C 1.095 175.805 174.700 0.017 0.000 0.946 392 T CA 0.562 62.672 62.100 0.017 0.000 1.368 392 T CB -0.471 68.405 68.868 0.014 0.000 1.227 392 T HN 0.596 nan 8.240 nan 0.000 0.398 393 G N 3.771 112.581 108.800 0.016 0.000 3.455 393 G HA2 0.359 4.319 3.960 0.000 0.000 0.250 393 G HA3 0.359 4.319 3.960 0.000 0.000 0.250 393 G C 0.022 174.933 174.900 0.018 0.000 1.071 393 G CA -0.284 44.825 45.100 0.015 0.000 1.812 393 G HN 0.535 nan 8.290 nan 0.000 0.643 394 T N -1.891 112.676 114.554 0.022 0.000 2.779 394 T HA 0.468 4.818 4.350 0.000 0.000 0.280 394 T C -1.843 172.870 174.700 0.022 0.000 0.987 394 T CA -1.983 60.134 62.100 0.028 0.000 0.966 394 T CB 2.866 71.757 68.868 0.039 0.000 0.933 394 T HN -0.142 nan 8.240 nan 0.000 0.442 395 P HA -0.135 nan 4.420 nan 0.000 0.216 395 P C 1.752 179.040 177.300 -0.019 0.000 1.150 395 P CA 1.406 64.503 63.100 -0.004 0.000 0.843 395 P CB -0.108 31.587 31.700 -0.009 0.000 0.787 396 A N 0.326 123.145 122.820 -0.002 0.000 1.873 396 A HA -0.219 4.101 4.320 0.000 0.000 0.218 396 A C 2.384 179.972 177.584 0.006 0.000 1.193 396 A CA 2.641 54.674 52.037 -0.007 0.000 0.629 396 A CB -1.715 17.349 19.000 0.107 0.000 0.826 396 A HN 0.219 nan 8.150 nan 0.000 0.447 397 A N -0.777 122.058 122.820 0.026 0.000 1.972 397 A HA -0.148 4.172 4.320 0.000 0.000 0.219 397 A C 1.769 179.358 177.584 0.009 0.000 1.169 397 A CA 1.330 53.381 52.037 0.022 0.000 0.635 397 A CB -0.523 18.493 19.000 0.026 0.000 0.810 397 A HN 0.694 nan 8.150 nan 0.000 0.446 398 Q N -1.322 118.479 119.800 0.002 0.000 2.283 398 Q HA 0.239 4.579 4.340 0.000 0.000 0.223 398 Q C -0.025 175.967 176.000 -0.014 0.000 0.918 398 Q CA 0.042 55.843 55.803 -0.004 0.000 0.952 398 Q CB -0.073 28.663 28.738 -0.004 0.000 1.030 398 Q HN 0.546 nan 8.270 nan 0.000 0.452 399 I N -1.645 118.917 120.570 -0.014 0.000 4.541 399 I HA 0.193 4.363 4.170 0.000 0.000 0.337 399 I C 0.871 176.985 176.117 -0.004 0.000 1.338 399 I CA 0.300 61.586 61.300 -0.022 0.000 1.244 399 I CB 1.408 39.376 38.000 -0.053 0.000 1.417 399 I HN 0.242 nan 8.210 nan 0.000 0.501 400 G N 0.785 109.588 108.800 0.004 0.000 2.168 400 G HA2 -0.175 3.785 3.960 0.000 0.000 0.197 400 G HA3 -0.175 3.785 3.960 0.000 0.000 0.197 400 G C 0.223 175.134 174.900 0.018 0.000 0.997 400 G CA -0.251 44.857 45.100 0.013 0.000 0.658 400 G HN 0.183 nan 8.290 nan 0.000 0.513 401 L N 0.632 121.867 121.223 0.020 0.000 2.380 401 L HA 0.577 4.917 4.340 0.000 0.000 0.273 401 L C 0.516 177.405 176.870 0.030 0.000 1.138 401 L CA 0.155 55.015 54.840 0.033 0.000 0.832 401 L CB 0.975 43.064 42.059 0.051 0.000 1.124 401 L HN 0.087 nan 8.230 nan 0.000 0.454 402 K N 3.519 123.936 120.400 0.029 0.000 2.525 402 K HA 0.297 4.617 4.320 0.000 0.000 0.254 402 K C -1.084 175.530 176.600 0.023 0.000 0.934 402 K CA -1.056 55.245 56.287 0.024 0.000 0.802 402 K CB 2.511 35.021 32.500 0.017 0.000 1.295 402 K HN 0.439 nan 8.250 nan 0.000 0.433 403 K N 0.151 120.564 120.400 0.021 0.000 2.457 403 K HA 0.004 4.324 4.320 0.000 0.000 0.269 403 K C 0.854 177.461 176.600 0.011 0.000 0.969 403 K CA 0.862 57.160 56.287 0.017 0.000 0.921 403 K CB -0.076 32.433 32.500 0.014 0.000 0.940 403 K HN 0.817 nan 8.250 nan 0.000 0.517 404 G N 0.326 109.131 108.800 0.008 0.000 2.328 404 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 404 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 404 G C -0.243 174.658 174.900 0.001 0.000 1.014 404 G CA 0.582 45.684 45.100 0.003 0.000 0.620 404 G HN 0.791 nan 8.290 nan 0.000 0.530 405 D N -0.276 120.127 120.400 0.004 0.000 2.346 405 D HA 0.409 5.049 4.640 0.000 0.000 0.236 405 D C 0.639 176.937 176.300 -0.004 0.000 1.259 405 D CA 0.758 54.757 54.000 -0.001 0.000 0.898 405 D CB 1.096 41.900 40.800 0.006 0.000 1.178 405 D HN 0.476 nan 8.370 nan 0.000 0.457 406 V N 1.685 121.591 119.914 -0.013 0.000 2.670 406 V HA 0.143 4.264 4.120 0.000 0.000 0.258 406 V C 0.207 176.285 176.094 -0.026 0.000 0.906 406 V CA -0.587 61.704 62.300 -0.016 0.000 0.887 406 V CB 0.123 31.935 31.823 -0.017 0.000 1.059 406 V HN 0.399 nan 8.190 nan 0.000 0.484 407 I N 3.179 123.738 120.570 -0.018 0.000 3.045 407 I HA -0.104 4.067 4.170 0.000 0.000 0.306 407 I C 1.249 177.348 176.117 -0.030 0.000 1.232 407 I CA 0.797 62.082 61.300 -0.025 0.000 1.415 407 I CB 0.329 38.332 38.000 0.005 0.000 1.364 407 I HN 0.553 nan 8.210 nan 0.000 0.538 408 I N 5.118 125.657 120.570 -0.052 0.000 4.139 408 I HA 0.392 4.562 4.170 0.000 0.000 0.320 408 I C 0.748 176.849 176.117 -0.028 0.000 1.290 408 I CA 0.477 61.754 61.300 -0.039 0.000 1.253 408 I CB 0.580 38.552 38.000 -0.048 0.000 1.122 408 I HN 0.580 nan 8.210 nan 0.000 0.421 409 G N 0.187 108.964 108.800 -0.039 0.000 2.660 409 G HA2 0.767 4.727 3.960 0.000 0.000 0.290 409 G HA3 0.767 4.727 3.960 0.000 0.000 0.290 409 G C -1.935 172.980 174.900 0.026 0.000 1.432 409 G CA -0.177 44.923 45.100 -0.001 0.000 0.807 409 G HN 0.442 nan 8.290 nan 0.000 0.485 410 A N 0.174 123.038 122.820 0.072 0.000 2.547 410 A HA 0.640 4.960 4.320 0.000 0.000 0.298 410 A C -0.122 177.523 177.584 0.102 0.000 1.062 410 A CA -0.409 51.692 52.037 0.107 0.000 0.748 410 A CB 0.742 19.793 19.000 0.085 0.000 1.288 410 A HN 1.661 nan 8.150 nan 0.000 0.396 411 N N 1.832 120.603 118.700 0.118 0.000 2.725 411 N HA -0.164 4.576 4.740 0.000 0.000 0.251 411 N C 0.065 175.614 175.510 0.065 0.000 1.031 411 N CA 1.512 54.607 53.050 0.075 0.000 0.720 411 N CB -0.923 37.597 38.487 0.055 0.000 0.930 411 N HN 0.800 nan 8.380 nan 0.000 0.543 412 Q N -2.979 116.872 119.800 0.085 0.000 2.457 412 Q HA -0.264 4.076 4.340 0.000 0.000 0.283 412 Q C -0.862 175.169 176.000 0.052 0.000 1.234 412 Q CA 1.273 57.117 55.803 0.067 0.000 0.877 412 Q CB -1.742 27.021 28.738 0.043 0.000 1.250 412 Q HN 0.783 nan 8.270 nan 0.000 0.481 413 Q N -0.773 119.060 119.800 0.056 0.000 2.337 413 Q HA 0.674 5.014 4.340 0.000 0.000 0.264 413 Q C -0.285 175.737 176.000 0.038 0.000 1.007 413 Q CA -0.056 55.772 55.803 0.041 0.000 0.727 413 Q CB 1.793 30.554 28.738 0.038 0.000 1.256 413 Q HN 0.336 nan 8.270 nan 0.000 0.467 414 A N 2.144 124.981 122.820 0.029 0.000 2.555 414 A HA 0.300 4.620 4.320 0.000 0.000 0.233 414 A C -0.072 177.523 177.584 0.018 0.000 1.060 414 A CA 0.154 52.203 52.037 0.021 0.000 0.759 414 A CB 0.434 19.444 19.000 0.016 0.000 0.995 414 A HN 0.491 nan 8.150 nan 0.000 0.506 415 V N 2.921 122.842 119.914 0.012 0.000 2.577 415 V HA 0.334 4.454 4.120 0.000 0.000 0.303 415 V C 0.386 176.483 176.094 0.005 0.000 1.042 415 V CA -0.491 61.815 62.300 0.011 0.000 0.872 415 V CB 1.696 33.527 31.823 0.013 0.000 0.998 415 V HN 1.057 nan 8.190 nan 0.000 0.423 416 K N 2.777 123.181 120.400 0.006 0.000 2.391 416 K HA 0.303 4.623 4.320 0.000 0.000 0.197 416 K C -0.045 176.559 176.600 0.007 0.000 1.087 416 K CA 0.092 56.382 56.287 0.005 0.000 1.012 416 K CB 0.523 33.026 32.500 0.006 0.000 0.925 416 K HN 0.863 nan 8.250 nan 0.000 0.547 417 N N -1.471 117.232 118.700 0.005 0.000 3.127 417 N HA 0.138 4.878 4.740 0.000 0.000 0.239 417 N C 0.237 175.747 175.510 -0.001 0.000 1.407 417 N CA -0.739 52.314 53.050 0.005 0.000 0.891 417 N CB 0.143 38.639 38.487 0.014 0.000 1.447 417 N HN -0.199 nan 8.380 nan 0.000 0.507 418 I N -0.151 120.415 120.570 -0.008 0.000 2.290 418 I HA -0.344 3.826 4.170 0.000 0.000 0.253 418 I C 2.279 178.389 176.117 -0.012 0.000 1.112 418 I CA 2.080 63.367 61.300 -0.021 0.000 1.377 418 I CB -0.653 37.330 38.000 -0.029 0.000 1.060 418 I HN 0.771 nan 8.210 nan 0.000 0.428 419 A N 1.094 123.912 122.820 -0.004 0.000 1.841 419 A HA -0.243 4.077 4.320 0.000 0.000 0.216 419 A C 2.166 179.753 177.584 0.005 0.000 1.199 419 A CA 1.880 53.917 52.037 -0.001 0.000 0.621 419 A CB -0.799 18.199 19.000 -0.004 0.000 0.835 419 A HN 0.491 nan 8.150 nan 0.000 0.445 420 E N -0.375 119.828 120.200 0.005 0.000 2.333 420 E HA -0.184 4.166 4.350 0.000 0.000 0.200 420 E C 1.759 178.369 176.600 0.017 0.000 1.010 420 E CA 0.772 57.179 56.400 0.011 0.000 0.841 420 E CB -0.260 29.446 29.700 0.010 0.000 0.757 420 E HN 0.497 nan 8.360 nan 0.000 0.508 421 L N 1.036 122.266 121.223 0.013 0.000 2.056 421 L HA -0.040 4.300 4.340 0.000 0.000 0.202 421 L C 2.382 179.268 176.870 0.028 0.000 1.086 421 L CA 1.562 56.414 54.840 0.020 0.000 0.758 421 L CB -0.755 41.304 42.059 0.001 0.000 0.912 421 L HN -0.049 nan 8.230 nan 0.000 0.446 422 R N 0.006 120.514 120.500 0.013 0.000 2.261 422 R HA -0.251 4.089 4.340 0.000 0.000 0.236 422 R C 2.124 178.443 176.300 0.030 0.000 1.141 422 R CA 1.622 57.735 56.100 0.021 0.000 1.001 422 R CB -0.021 30.283 30.300 0.007 0.000 0.866 422 R HN 0.222 nan 8.270 nan 0.000 0.468 423 K N -0.555 119.861 120.400 0.026 0.000 2.062 423 K HA -0.031 4.289 4.320 0.000 0.000 0.205 423 K C 1.643 178.262 176.600 0.032 0.000 1.051 423 K CA 1.430 57.733 56.287 0.027 0.000 0.941 423 K CB -0.042 32.471 32.500 0.021 0.000 0.719 423 K HN 0.039 nan 8.250 nan 0.000 0.440 424 V N 1.028 120.964 119.914 0.037 0.000 2.358 424 V HA -0.176 3.944 4.120 0.000 0.000 0.246 424 V C 2.244 178.368 176.094 0.051 0.000 1.047 424 V CA 1.454 63.780 62.300 0.043 0.000 1.035 424 V CB -0.423 31.430 31.823 0.050 0.000 0.658 424 V HN 0.267 nan 8.190 nan 0.000 0.452 425 L N 0.048 121.308 121.223 0.063 0.000 2.129 425 L HA -0.241 4.100 4.340 0.000 0.000 0.212 425 L C 2.305 179.209 176.870 0.056 0.000 1.087 425 L CA 1.529 56.413 54.840 0.075 0.000 0.757 425 L CB -0.643 41.473 42.059 0.096 0.000 0.896 425 L HN 0.378 nan 8.230 nan 0.000 0.434 426 D N -0.689 119.738 120.400 0.045 0.000 2.144 426 D HA -0.151 4.489 4.640 0.000 0.000 0.199 426 D C 2.340 178.658 176.300 0.032 0.000 0.984 426 D CA 1.589 55.611 54.000 0.036 0.000 0.834 426 D CB -0.137 40.682 40.800 0.032 0.000 0.955 426 D HN 0.346 nan 8.370 nan 0.000 0.465 427 S N 0.171 115.889 115.700 0.031 0.000 2.469 427 S HA -0.129 4.341 4.470 0.000 0.000 0.238 427 S C 0.810 175.426 174.600 0.026 0.000 0.998 427 S CA 0.420 58.636 58.200 0.026 0.000 0.957 427 S CB -0.342 62.873 63.200 0.026 0.000 0.764 427 S HN 0.235 nan 8.310 nan 0.000 0.514 428 K N 0.353 120.772 120.400 0.032 0.000 3.150 428 K HA -0.087 4.233 4.320 0.000 0.000 0.267 428 K C -2.620 173.994 176.600 0.024 0.000 1.028 428 K CA 0.402 56.707 56.287 0.030 0.000 0.753 428 K CB -2.025 30.489 32.500 0.024 0.000 1.288 428 K HN 0.424 nan 8.250 nan 0.000 0.473 429 P HA -0.103 nan 4.420 nan 0.000 0.260 429 P C 0.995 178.303 177.300 0.013 0.000 1.172 429 P CA 0.626 63.739 63.100 0.020 0.000 0.760 429 P CB 0.951 32.667 31.700 0.027 0.000 0.773 430 S N 2.525 118.229 115.700 0.008 0.000 2.370 430 S HA -0.106 4.364 4.470 0.000 0.000 0.226 430 S C 0.880 175.479 174.600 -0.002 0.000 1.033 430 S CA 0.787 58.988 58.200 0.002 0.000 1.011 430 S CB -0.459 62.741 63.200 0.000 0.000 0.852 430 S HN 0.390 nan 8.310 nan 0.000 0.457 431 V N 1.611 121.526 119.914 0.000 0.000 2.459 431 V HA 0.681 4.801 4.120 0.000 0.000 0.295 431 V C -1.162 174.937 176.094 0.007 0.000 1.029 431 V CA -1.170 61.129 62.300 -0.002 0.000 0.874 431 V CB 1.545 33.365 31.823 -0.004 0.000 0.985 431 V HN 0.453 nan 8.190 nan 0.000 0.438 432 L N 7.073 128.299 121.223 0.006 0.000 2.294 432 L HA 0.807 5.147 4.340 0.000 0.000 0.283 432 L C 0.234 177.132 176.870 0.047 0.000 1.015 432 L CA -0.323 54.531 54.840 0.023 0.000 0.831 432 L CB 1.019 43.079 42.059 0.002 0.000 1.217 432 L HN 0.807 nan 8.230 nan 0.000 0.420 433 A N 6.867 129.733 122.820 0.076 0.000 2.341 433 A HA 0.600 4.920 4.320 0.000 0.000 0.326 433 A C -0.622 177.085 177.584 0.205 0.000 1.402 433 A CA -0.460 51.661 52.037 0.139 0.000 0.957 433 A CB -0.216 18.851 19.000 0.112 0.000 1.151 433 A HN 0.687 nan 8.150 nan 0.000 0.533 434 L N 2.469 123.811 121.223 0.199 0.000 2.292 434 L HA 0.313 4.653 4.340 0.000 0.000 0.284 434 L C 0.361 177.211 176.870 -0.034 0.000 1.065 434 L CA -0.648 54.257 54.840 0.107 0.000 0.806 434 L CB 1.036 43.135 42.059 0.067 0.000 1.175 434 L HN 0.705 nan 8.230 nan 0.000 0.431 435 N N 4.957 123.522 118.700 -0.226 0.000 3.044 435 N HA 0.301 5.041 4.740 0.000 0.000 0.254 435 N C -0.408 174.882 175.510 -0.368 0.000 1.253 435 N CA -0.446 52.186 53.050 -0.697 0.000 0.944 435 N CB 0.281 38.456 38.487 -0.521 0.000 1.217 435 N HN 0.597 nan 8.380 nan 0.000 0.498 436 I N -0.890 119.507 120.570 -0.290 0.000 4.019 436 I HA 0.536 4.706 4.170 0.000 0.000 0.257 436 I C -0.675 175.361 176.117 -0.134 0.000 1.421 436 I CA -0.680 60.533 61.300 -0.145 0.000 0.967 436 I CB 0.973 38.930 38.000 -0.073 0.000 1.591 436 I HN 0.310 nan 8.210 nan 0.000 0.671 437 Q N 0.831 120.587 119.800 -0.074 0.000 2.643 437 Q HA 0.414 4.754 4.340 0.000 0.000 0.225 437 Q C -1.685 174.297 176.000 -0.029 0.000 0.786 437 Q CA -0.693 55.078 55.803 -0.054 0.000 0.953 437 Q CB 0.777 29.484 28.738 -0.051 0.000 1.517 437 Q HN 0.633 nan 8.270 nan 0.000 0.457 438 R N 1.321 121.809 120.500 -0.020 0.000 2.390 438 R HA 0.541 4.881 4.340 0.000 0.000 0.291 438 R C 1.042 177.338 176.300 -0.007 0.000 1.070 438 R CA 0.781 56.876 56.100 -0.009 0.000 1.014 438 R CB 0.998 31.296 30.300 -0.003 0.000 1.007 438 R HN 0.957 nan 8.270 nan 0.000 0.466 439 G N 2.503 111.300 108.800 -0.005 0.000 2.672 439 G HA2 -0.401 3.559 3.960 0.000 0.000 0.324 439 G HA3 -0.401 3.559 3.960 0.000 0.000 0.324 439 G C 0.397 175.294 174.900 -0.005 0.000 1.286 439 G CA 0.737 45.834 45.100 -0.004 0.000 1.004 439 G HN 0.690 nan 8.290 nan 0.000 0.548 440 D N 1.029 121.427 120.400 -0.003 0.000 2.325 440 D HA 0.346 4.986 4.640 0.000 0.000 0.225 440 D C 1.191 177.489 176.300 -0.003 0.000 1.096 440 D CA 0.788 54.787 54.000 -0.003 0.000 0.844 440 D CB -0.203 40.596 40.800 -0.001 0.000 0.925 440 D HN 0.313 nan 8.370 nan 0.000 0.513 441 S N -1.384 114.313 115.700 -0.005 0.000 2.719 441 S HA 0.604 5.074 4.470 0.000 0.000 0.285 441 S C 0.034 174.627 174.600 -0.012 0.000 1.137 441 S CA -0.517 57.681 58.200 -0.003 0.000 1.012 441 S CB 1.839 65.040 63.200 0.002 0.000 1.134 441 S HN 0.013 nan 8.310 nan 0.000 0.544 442 T N 1.544 116.093 114.554 -0.008 0.000 2.937 442 T HA 0.617 4.967 4.350 0.000 0.000 0.297 442 T C -0.446 174.246 174.700 -0.013 0.000 0.991 442 T CA -0.495 61.587 62.100 -0.030 0.000 0.990 442 T CB 0.524 69.381 68.868 -0.018 0.000 0.991 442 T HN 0.634 nan 8.240 nan 0.000 0.440 443 I N -0.080 120.450 120.570 -0.067 0.000 3.466 443 I HA 0.815 4.985 4.170 0.000 0.000 0.311 443 I C -1.996 174.055 176.117 -0.110 0.000 1.155 443 I CA -1.455 59.847 61.300 0.005 0.000 0.959 443 I CB 2.195 40.206 38.000 0.020 0.000 1.332 443 I HN 0.544 nan 8.210 nan 0.000 0.483 444 Y N 1.197 121.503 120.300 0.011 0.000 2.524 444 Y HA 0.721 5.271 4.550 0.000 0.000 0.347 444 Y C -0.920 174.985 175.900 0.009 0.000 1.005 444 Y CA -0.678 57.429 58.100 0.011 0.000 1.025 444 Y CB 2.250 40.716 38.460 0.009 0.000 1.275 444 Y HN 0.401 nan 8.280 nan 0.000 0.460 445 L N 2.756 124.072 121.223 0.155 0.000 2.301 445 L HA 0.596 4.937 4.340 0.000 0.000 0.264 445 L C -1.156 175.767 176.870 0.087 0.000 1.016 445 L CA -0.698 54.197 54.840 0.091 0.000 0.821 445 L CB 1.791 43.878 42.059 0.048 0.000 1.346 445 L HN 0.456 nan 8.230 nan 0.000 0.429 446 L N 1.351 122.599 121.223 0.040 0.000 2.257 446 L HA 0.686 5.026 4.340 0.000 0.000 0.257 446 L C -0.387 176.473 176.870 -0.018 0.000 1.033 446 L CA -0.547 54.306 54.840 0.021 0.000 0.835 446 L CB 2.078 44.147 42.059 0.016 0.000 1.398 446 L HN 0.646 nan 8.230 nan 0.000 0.429 447 M N -0.253 119.332 119.600 -0.025 0.000 3.196 447 M HA 0.285 4.766 4.480 0.000 0.000 0.279 447 M C -1.866 174.412 176.300 -0.037 0.000 1.173 447 M CA -0.465 54.804 55.300 -0.052 0.000 0.820 447 M CB 3.195 35.737 32.600 -0.097 0.000 1.621 447 M HN 0.589 nan 8.290 nan 0.000 0.521 448 Q N 0.000 119.774 119.800 -0.044 0.000 2.315 448 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 448 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 448 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 448 Q HN 0.000 nan 8.270 nan 0.000 0.481