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 3cs0_1_A DATA FIRST_RESID 11 DATA SEQUENCE QXPSLAPXLE KVXPSVVSIN VEGSTXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XQKFXALGSG VIIDADKGYV VTNNHVVDNA DATA SEQUENCE TVIKVQLSDG RKFDAKXVGK DPRSDIALIQ IQNPKNLTAI KXADSDALRV DATA SEQUENCE GDYTVAIGNP FGLGETVTSG IVSALGRSGL NAENYENFIQ TDAAINRGNS DATA SEQUENCE GGALVNLNGE LIGINTAILA PDGGNIGIGF AIPSNXVKNL TSQXVEYGQV DATA SEQUENCE KRGELGIXGT ELNSELAKAX KVDAQRGAFV SQVLPNSSAA KAGIKAGDVI DATA SEQUENCE TSLNGKPISS FAALRAQVGT XPVGSKLTLG LLRDGKQVNV NLELQQSSQN DATA SEQUENCE QVDSSSIFNG IEGAEXSNKG KDQGVVVNNV KTGTPAAQIG LKKGDVIIGA DATA SEQUENCE NQQAVKNIAE LRKVLDSKPS VLALNIQRGD STIYLLXQ 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 -0.010 0.000 1.003 11 Q CA 0.000 55.798 55.803 -0.007 0.000 1.022 11 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 14 S N 0.256 115.933 115.700 -0.038 0.000 2.543 14 S HA 0.402 4.873 4.470 0.001 0.000 0.274 14 S C 0.220 174.798 174.600 -0.035 0.000 1.149 14 S CA -0.822 57.356 58.200 -0.036 0.000 0.866 14 S CB 0.949 64.135 63.200 -0.024 0.000 1.111 14 S HN 0.408 nan 8.310 nan 0.000 0.457 15 L N 3.289 124.490 121.223 -0.036 0.000 2.610 15 L HA 0.201 4.541 4.340 0.001 0.000 0.232 15 L C 2.567 179.427 176.870 -0.016 0.000 1.149 15 L CA 0.793 55.616 54.840 -0.029 0.000 0.872 15 L CB -0.696 41.346 42.059 -0.028 0.000 0.992 15 L HN 0.825 nan 8.230 nan 0.000 0.447 16 A N 0.603 123.415 122.820 -0.015 0.000 1.859 16 A HA -0.083 4.237 4.320 0.001 0.000 0.217 16 A C -0.984 176.597 177.584 -0.006 0.000 1.198 16 A CA 1.068 53.100 52.037 -0.008 0.000 0.629 16 A CB -1.738 17.257 19.000 -0.008 0.000 0.830 16 A HN 0.225 nan 8.150 nan 0.000 0.446 20 E N 1.387 121.588 120.200 0.003 0.000 2.153 20 E HA -0.178 4.172 4.350 0.001 0.000 0.194 20 E C 1.696 178.298 176.600 0.004 0.000 0.988 20 E CA 1.590 57.992 56.400 0.004 0.000 0.811 20 E CB 0.235 29.936 29.700 0.002 0.000 0.746 20 E HN 0.326 nan 8.360 nan 0.000 0.466 21 K N -0.655 119.748 120.400 0.004 0.000 2.137 21 K HA 0.065 4.386 4.320 0.001 0.000 0.202 21 K C 0.698 177.300 176.600 0.004 0.000 1.052 21 K CA 0.281 56.570 56.287 0.004 0.000 0.961 21 K CB 0.365 32.867 32.500 0.003 0.000 0.741 21 K HN -0.079 nan 8.250 nan 0.000 0.452 25 S N -0.347 115.351 115.700 -0.003 0.000 2.428 25 S HA 0.062 4.533 4.470 0.001 0.000 0.230 25 S C 0.923 175.519 174.600 -0.008 0.000 1.014 25 S CA 0.686 58.881 58.200 -0.008 0.000 0.957 25 S CB 0.044 63.242 63.200 -0.003 0.000 0.784 25 S HN 0.030 nan 8.310 nan 0.000 0.499 26 V N 2.179 122.093 119.914 -0.001 0.000 2.743 26 V HA 0.571 4.691 4.120 0.001 0.000 0.301 26 V C 0.086 176.181 176.094 0.002 0.000 1.057 26 V CA -0.453 61.848 62.300 0.001 0.000 1.006 26 V CB 1.429 33.256 31.823 0.006 0.000 1.024 26 V HN 0.244 nan 8.190 nan 0.000 0.473 27 V N 0.891 120.806 119.914 0.002 0.000 3.159 27 V HA 0.859 4.979 4.120 0.001 0.000 0.308 27 V C -0.441 175.660 176.094 0.013 0.000 1.190 27 V CA -0.658 61.646 62.300 0.007 0.000 1.037 27 V CB 2.306 34.126 31.823 -0.004 0.000 1.060 27 V HN 0.827 nan 8.190 nan 0.000 0.437 28 S N 2.539 118.253 115.700 0.023 0.000 2.509 28 S HA 0.843 5.313 4.470 0.001 0.000 0.297 28 S C -0.477 174.140 174.600 0.028 0.000 1.118 28 S CA -0.623 57.592 58.200 0.024 0.000 1.074 28 S CB 1.387 64.606 63.200 0.031 0.000 1.038 28 S HN 0.759 nan 8.310 nan 0.000 0.498 29 I N 2.344 122.928 120.570 0.023 0.000 2.474 29 I HA 0.393 4.564 4.170 0.001 0.000 0.294 29 I C -0.636 175.502 176.117 0.035 0.000 1.005 29 I CA -0.720 60.597 61.300 0.028 0.000 1.113 29 I CB 1.637 39.647 38.000 0.017 0.000 1.289 29 I HN 0.550 nan 8.210 nan 0.000 0.436 30 N N 5.236 123.959 118.700 0.039 0.000 2.372 30 N HA 0.541 5.282 4.740 0.001 0.000 0.285 30 N C -1.156 174.376 175.510 0.037 0.000 1.008 30 N CA -0.348 52.726 53.050 0.041 0.000 0.880 30 N CB 2.996 41.504 38.487 0.036 0.000 1.239 30 N HN 0.166 nan 8.380 nan 0.000 0.484 31 V N 1.467 121.409 119.914 0.046 0.000 2.769 31 V HA 0.400 4.520 4.120 0.001 0.000 0.312 31 V C -0.298 175.769 176.094 -0.045 0.000 1.061 31 V CA -0.658 61.660 62.300 0.031 0.000 0.931 31 V CB 2.543 34.430 31.823 0.107 0.000 1.010 31 V HN 0.561 nan 8.190 nan 0.000 0.433 32 E N 1.493 121.603 120.200 -0.150 0.000 2.218 32 E HA 0.669 5.020 4.350 0.001 0.000 0.263 32 E C -0.201 176.091 176.600 -0.512 0.000 0.879 32 E CA -0.235 55.978 56.400 -0.312 0.000 0.762 32 E CB 2.191 31.786 29.700 -0.176 0.000 1.166 32 E HN 0.902 nan 8.360 nan 0.000 0.415 33 G N 1.056 109.168 108.800 -1.148 0.000 3.021 33 G HA2 0.741 4.701 3.960 0.001 0.000 0.290 33 G HA3 0.741 4.701 3.960 0.001 0.000 0.290 33 G C -1.103 173.382 174.900 -0.691 0.000 1.291 33 G CA -0.503 43.998 45.100 -0.998 0.000 0.834 33 G HN 0.521 nan 8.290 nan 0.000 0.564 34 S N -1.981 113.676 115.700 -0.071 0.000 2.586 34 S HA 0.778 5.248 4.470 0.001 0.000 0.277 34 S C -0.911 173.831 174.600 0.238 0.000 1.131 34 S CA -0.367 57.926 58.200 0.154 0.000 0.848 34 S CB 1.592 64.812 63.200 0.034 0.000 1.091 34 S HN 1.084 nan 8.310 nan 0.000 0.453 83 K N 3.256 123.711 120.400 0.092 0.000 2.203 83 K HA 0.794 5.115 4.320 0.001 0.000 0.251 83 K C -1.360 175.321 176.600 0.135 0.000 0.944 83 K CA -0.684 55.634 56.287 0.052 0.000 0.829 83 K CB 1.024 33.521 32.500 -0.005 0.000 1.125 83 K HN 0.617 nan 8.250 nan 0.000 0.430 87 L N -0.995 120.279 121.223 0.085 0.000 2.472 87 L HA 1.039 5.380 4.340 0.001 0.000 0.260 87 L C -0.127 176.758 176.870 0.024 0.000 0.963 87 L CA -0.090 54.782 54.840 0.052 0.000 0.829 87 L CB 1.778 43.866 42.059 0.049 0.000 1.348 87 L HN 1.785 nan 8.230 nan 0.000 0.408 88 G N 1.057 109.863 108.800 0.011 0.000 2.664 88 G HA2 0.693 4.654 3.960 0.001 0.000 0.303 88 G HA3 0.693 4.654 3.960 0.001 0.000 0.303 88 G C -1.591 173.303 174.900 -0.009 0.000 1.243 88 G CA -0.234 44.859 45.100 -0.012 0.000 0.826 88 G HN 0.756 nan 8.290 nan 0.000 0.498 89 S N -1.915 113.773 115.700 -0.020 0.000 2.709 89 S HA 0.940 5.411 4.470 0.001 0.000 0.302 89 S C -0.183 174.408 174.600 -0.015 0.000 1.127 89 S CA -0.139 58.054 58.200 -0.011 0.000 0.905 89 S CB 1.851 65.045 63.200 -0.009 0.000 1.151 89 S HN 1.669 nan 8.310 nan 0.000 0.510 90 G N -0.324 108.472 108.800 -0.007 0.000 2.698 90 G HA2 0.579 4.540 3.960 0.001 0.000 0.293 90 G HA3 0.579 4.540 3.960 0.001 0.000 0.293 90 G C -1.977 172.920 174.900 -0.004 0.000 1.437 90 G CA -0.528 44.567 45.100 -0.008 0.000 0.852 90 G HN 0.629 nan 8.290 nan 0.000 0.499 91 V N 1.441 121.354 119.914 -0.001 0.000 2.487 91 V HA 0.408 4.528 4.120 0.001 0.000 0.298 91 V C 0.231 176.327 176.094 0.003 0.000 1.028 91 V CA -0.675 61.626 62.300 0.001 0.000 0.860 91 V CB 1.662 33.489 31.823 0.006 0.000 0.991 91 V HN 0.683 nan 8.190 nan 0.000 0.427 92 I N 4.889 125.456 120.570 -0.006 0.000 2.494 92 I HA 0.062 4.232 4.170 0.001 0.000 0.289 92 I C 0.871 176.994 176.117 0.010 0.000 1.106 92 I CA 0.213 61.508 61.300 -0.008 0.000 1.369 92 I CB 0.872 38.850 38.000 -0.036 0.000 1.410 92 I HN 0.591 nan 8.210 nan 0.000 0.523 93 I N 4.377 124.970 120.570 0.039 0.000 2.867 93 I HA 0.018 4.189 4.170 0.001 0.000 0.265 93 I C 0.725 176.879 176.117 0.063 0.000 1.162 93 I CA 1.187 62.518 61.300 0.052 0.000 1.471 93 I CB -0.063 37.975 38.000 0.063 0.000 1.123 93 I HN 0.504 nan 8.210 nan 0.000 0.440 94 D N -0.594 119.851 120.400 0.075 0.000 2.575 94 D HA 0.377 5.018 4.640 0.001 0.000 0.250 94 D C 0.724 176.998 176.300 -0.044 0.000 1.279 94 D CA 0.034 54.059 54.000 0.041 0.000 0.925 94 D CB 1.812 42.682 40.800 0.118 0.000 1.261 94 D HN 0.036 nan 8.370 nan 0.000 0.567 95 A N 3.774 126.565 122.820 -0.047 0.000 1.877 95 A HA -0.182 4.138 4.320 0.001 0.000 0.216 95 A C 1.732 179.253 177.584 -0.105 0.000 1.186 95 A CA 1.588 53.580 52.037 -0.075 0.000 0.620 95 A CB -0.301 18.668 19.000 -0.051 0.000 0.822 95 A HN 0.719 nan 8.150 nan 0.000 0.443 96 D N -0.401 119.943 120.400 -0.094 0.000 2.092 96 D HA -0.171 4.470 4.640 0.001 0.000 0.193 96 D C 1.242 177.438 176.300 -0.173 0.000 0.994 96 D CA 1.389 55.326 54.000 -0.105 0.000 0.828 96 D CB -0.020 40.734 40.800 -0.076 0.000 0.963 96 D HN 0.208 nan 8.370 nan 0.000 0.450 97 K N -0.290 119.948 120.400 -0.271 0.000 2.418 97 K HA 0.088 4.409 4.320 0.001 0.000 0.195 97 K C 1.440 177.718 176.600 -0.538 0.000 1.035 97 K CA 0.747 56.746 56.287 -0.481 0.000 1.003 97 K CB -0.022 31.971 32.500 -0.846 0.000 0.793 97 K HN 0.333 nan 8.250 nan 0.000 0.494 98 G N 1.613 110.194 108.800 -0.365 0.000 2.176 98 G HA2 -0.298 3.662 3.960 0.001 0.000 0.252 98 G HA3 -0.298 3.662 3.960 0.001 0.000 0.252 98 G C -0.334 174.443 174.900 -0.205 0.000 1.024 98 G CA -0.078 44.858 45.100 -0.274 0.000 0.755 98 G HN 0.374 nan 8.290 nan 0.000 0.507 99 Y N -0.978 119.286 120.300 -0.061 0.000 2.442 99 Y HA 0.408 4.959 4.550 0.001 0.000 0.330 99 Y C 0.791 176.660 175.900 -0.052 0.000 1.129 99 Y CA -0.794 57.276 58.100 -0.048 0.000 1.365 99 Y CB 1.344 39.782 38.460 -0.038 0.000 1.233 99 Y HN 0.059 nan 8.280 nan 0.000 0.529 100 V N 5.426 125.426 119.914 0.143 0.000 2.525 100 V HA 0.211 4.331 4.120 0.001 0.000 0.299 100 V C -0.446 175.670 176.094 0.037 0.000 1.034 100 V CA -0.875 61.457 62.300 0.053 0.000 0.863 100 V CB 1.760 33.590 31.823 0.011 0.000 0.999 100 V HN 0.561 nan 8.190 nan 0.000 0.423 101 V N 4.879 124.805 119.914 0.019 0.000 3.036 101 V HA 0.885 5.006 4.120 0.001 0.000 0.308 101 V C 0.200 176.290 176.094 -0.006 0.000 1.070 101 V CA 0.824 63.125 62.300 0.001 0.000 1.056 101 V CB 1.994 33.816 31.823 -0.001 0.000 1.084 101 V HN 1.162 nan 8.190 nan 0.000 0.471 102 T N 3.320 117.864 114.554 -0.017 0.000 2.800 102 T HA 0.202 4.552 4.350 0.001 0.000 0.327 102 T C -1.221 173.445 174.700 -0.057 0.000 1.838 102 T CA -0.791 61.288 62.100 -0.035 0.000 1.024 102 T CB 0.855 69.699 68.868 -0.040 0.000 1.755 102 T HN 0.749 nan 8.240 nan 0.000 0.507 103 N N 3.074 121.705 118.700 -0.115 0.000 2.492 103 N HA 0.064 4.804 4.740 0.001 0.000 0.262 103 N C 1.243 176.642 175.510 -0.184 0.000 1.202 103 N CA -0.020 52.925 53.050 -0.175 0.000 0.926 103 N CB 0.857 39.077 38.487 -0.445 0.000 1.078 103 N HN 0.700 nan 8.380 nan 0.000 0.454 104 N N 2.309 120.966 118.700 -0.072 0.000 2.309 104 N HA -0.191 4.550 4.740 0.001 0.000 0.182 104 N C 1.255 176.754 175.510 -0.018 0.000 1.018 104 N CA 0.990 54.025 53.050 -0.024 0.000 0.876 104 N CB -0.083 38.420 38.487 0.027 0.000 0.972 104 N HN 0.657 nan 8.380 nan 0.000 0.434 105 H N -0.641 118.445 119.070 0.026 0.000 2.559 105 H HA 0.050 4.606 4.556 0.001 0.000 0.273 105 H C 1.447 176.781 175.328 0.011 0.000 1.000 105 H CA 0.452 56.507 56.048 0.012 0.000 1.195 105 H CB 0.122 29.887 29.762 0.004 0.000 1.368 105 H HN 0.058 nan 8.280 nan 0.000 0.592 106 V N 0.586 120.336 119.914 -0.274 0.000 2.575 106 V HA -0.088 4.032 4.120 0.001 0.000 0.242 106 V C 2.349 178.454 176.094 0.019 0.000 1.045 106 V CA 0.952 63.178 62.300 -0.124 0.000 1.065 106 V CB 0.297 32.010 31.823 -0.183 0.000 0.717 106 V HN 0.336 nan 8.190 nan 0.000 0.467 107 V N 0.358 120.279 119.914 0.012 0.000 3.621 107 V HA 0.175 4.295 4.120 0.001 0.000 0.285 107 V C 0.564 176.717 176.094 0.099 0.000 1.346 107 V CA 0.088 62.426 62.300 0.063 0.000 1.104 107 V CB 0.074 31.915 31.823 0.030 0.000 0.913 107 V HN 0.639 nan 8.190 nan 0.000 0.432 108 D N 1.365 121.820 120.400 0.092 0.000 2.458 108 D HA 0.015 4.655 4.640 0.001 0.000 0.243 108 D C 0.578 176.983 176.300 0.174 0.000 1.146 108 D CA 0.617 54.678 54.000 0.102 0.000 0.877 108 D CB 0.171 41.015 40.800 0.073 0.000 1.176 108 D HN 0.350 nan 8.370 nan 0.000 0.461 109 N N 1.498 120.294 118.700 0.160 0.000 2.758 109 N HA -0.174 4.566 4.740 0.001 0.000 0.248 109 N C -1.325 174.352 175.510 0.279 0.000 1.076 109 N CA 0.957 54.135 53.050 0.214 0.000 0.696 109 N CB -1.546 37.089 38.487 0.247 0.000 0.979 109 N HN 0.473 nan 8.380 nan 0.000 0.550 110 A N -0.776 122.147 122.820 0.171 0.000 2.288 110 A HA 0.612 4.932 4.320 0.001 0.000 0.320 110 A C 1.299 178.895 177.584 0.019 0.000 1.217 110 A CA -0.237 51.849 52.037 0.082 0.000 0.840 110 A CB 0.763 19.816 19.000 0.089 0.000 1.179 110 A HN 0.157 nan 8.150 nan 0.000 0.504 111 T N 0.937 115.461 114.554 -0.050 0.000 2.978 111 T HA 0.130 4.480 4.350 0.001 0.000 0.262 111 T C 0.313 174.996 174.700 -0.028 0.000 1.063 111 T CA 1.226 63.305 62.100 -0.036 0.000 1.140 111 T CB -0.012 68.814 68.868 -0.071 0.000 0.886 111 T HN 0.412 nan 8.240 nan 0.000 0.470 112 V N 1.619 121.506 119.914 -0.045 0.000 2.777 112 V HA 0.561 4.682 4.120 0.001 0.000 0.306 112 V C -1.523 174.564 176.094 -0.012 0.000 1.112 112 V CA -1.214 61.072 62.300 -0.023 0.000 0.917 112 V CB 2.250 34.053 31.823 -0.033 0.000 1.018 112 V HN 0.419 nan 8.190 nan 0.000 0.426 113 I N 3.439 124.017 120.570 0.012 0.000 2.447 113 I HA 0.680 4.851 4.170 0.001 0.000 0.287 113 I C -0.934 175.204 176.117 0.036 0.000 1.023 113 I CA -0.423 60.892 61.300 0.025 0.000 1.083 113 I CB 1.619 39.639 38.000 0.034 0.000 1.245 113 I HN 0.478 nan 8.210 nan 0.000 0.434 114 K N 6.082 126.505 120.400 0.039 0.000 2.292 114 K HA 0.610 4.931 4.320 0.001 0.000 0.257 114 K C -1.206 175.434 176.600 0.066 0.000 0.940 114 K CA -0.858 55.463 56.287 0.057 0.000 0.811 114 K CB 2.930 35.458 32.500 0.047 0.000 1.120 114 K HN 0.478 nan 8.250 nan 0.000 0.428 115 V N 3.171 123.140 119.914 0.093 0.000 2.439 115 V HA 0.212 4.332 4.120 0.001 0.000 0.282 115 V C -0.285 175.890 176.094 0.136 0.000 1.039 115 V CA -0.503 61.847 62.300 0.084 0.000 0.913 115 V CB 1.427 33.277 31.823 0.044 0.000 0.983 115 V HN 0.716 nan 8.190 nan 0.000 0.460 116 Q N 4.549 124.409 119.800 0.100 0.000 2.327 116 Q HA 0.538 4.878 4.340 0.001 0.000 0.270 116 Q C -1.031 175.027 176.000 0.096 0.000 1.022 116 Q CA -0.632 55.242 55.803 0.120 0.000 0.773 116 Q CB 1.570 30.357 28.738 0.082 0.000 1.251 116 Q HN 0.692 nan 8.270 nan 0.000 0.457 117 L N 1.485 122.787 121.223 0.132 0.000 2.468 117 L HA 0.109 4.449 4.340 0.001 0.000 0.253 117 L C 1.685 178.595 176.870 0.066 0.000 1.237 117 L CA 0.135 55.027 54.840 0.087 0.000 0.823 117 L CB 0.404 42.536 42.059 0.121 0.000 1.124 117 L HN 0.839 nan 8.230 nan 0.000 0.504 118 S N -0.813 114.915 115.700 0.046 0.000 2.453 118 S HA -0.151 4.320 4.470 0.001 0.000 0.231 118 S C 1.072 175.695 174.600 0.039 0.000 1.005 118 S CA 0.843 59.065 58.200 0.037 0.000 0.949 118 S CB -0.430 62.786 63.200 0.026 0.000 0.774 118 S HN 0.853 nan 8.310 nan 0.000 0.510 119 D N 0.163 120.592 120.400 0.049 0.000 2.355 119 D HA 0.301 4.941 4.640 0.001 0.000 0.218 119 D C 1.453 177.779 176.300 0.043 0.000 1.004 119 D CA 0.779 54.806 54.000 0.044 0.000 0.880 119 D CB -0.319 40.510 40.800 0.049 0.000 0.911 119 D HN 0.558 nan 8.370 nan 0.000 0.528 120 G N 0.015 108.846 108.800 0.053 0.000 2.436 120 G HA2 -0.258 3.702 3.960 0.001 0.000 0.204 120 G HA3 -0.258 3.702 3.960 0.001 0.000 0.204 120 G C 0.322 175.250 174.900 0.047 0.000 1.026 120 G CA -0.274 44.851 45.100 0.041 0.000 0.658 120 G HN 0.369 nan 8.290 nan 0.000 0.499 121 R N 1.485 122.024 120.500 0.065 0.000 2.566 121 R HA 0.300 4.640 4.340 0.001 0.000 0.273 121 R C 0.021 176.379 176.300 0.097 0.000 0.981 121 R CA 0.728 56.851 56.100 0.039 0.000 1.091 121 R CB 0.246 30.620 30.300 0.123 0.000 0.924 121 R HN 0.264 nan 8.270 nan 0.000 0.411 122 K N 2.921 123.284 120.400 -0.061 0.000 2.207 122 K HA 0.434 4.754 4.320 0.001 0.000 0.255 122 K C -0.920 175.626 176.600 -0.091 0.000 0.941 122 K CA -0.493 55.818 56.287 0.041 0.000 0.825 122 K CB 1.370 33.870 32.500 -0.000 0.000 1.119 122 K HN 0.224 nan 8.250 nan 0.000 0.430 123 F N 0.106 120.056 119.950 -0.001 0.000 2.650 123 F HA 0.294 4.822 4.527 0.001 0.000 0.320 123 F C -0.287 175.513 175.800 -0.000 0.000 1.091 123 F CA -0.985 57.013 58.000 -0.002 0.000 0.962 123 F CB 1.591 40.588 39.000 -0.005 0.000 1.363 123 F HN 0.417 nan 8.300 nan 0.000 0.482 124 D N 0.396 120.925 120.400 0.216 0.000 2.185 124 D HA 0.703 5.343 4.640 0.001 0.000 0.247 124 D C -1.046 175.318 176.300 0.107 0.000 1.027 124 D CA -0.228 53.843 54.000 0.118 0.000 0.861 124 D CB 1.764 42.607 40.800 0.071 0.000 1.202 124 D HN 0.713 nan 8.370 nan 0.000 0.453 125 A N 1.799 124.662 122.820 0.072 0.000 2.413 125 A HA 0.702 5.022 4.320 0.001 0.000 0.307 125 A C -0.662 176.950 177.584 0.048 0.000 1.087 125 A CA -0.789 51.280 52.037 0.053 0.000 0.750 125 A CB 1.416 20.440 19.000 0.040 0.000 1.296 125 A HN 0.331 nan 8.150 nan 0.000 0.423 129 G N 0.858 109.647 108.800 -0.019 0.000 2.692 129 G HA2 0.719 4.679 3.960 0.001 0.000 0.291 129 G HA3 0.719 4.679 3.960 0.001 0.000 0.291 129 G C -1.483 173.406 174.900 -0.018 0.000 1.423 129 G CA -0.194 44.891 45.100 -0.025 0.000 0.843 129 G HN 1.073 nan 8.290 nan 0.000 0.486 130 K N 0.549 120.940 120.400 -0.016 0.000 2.575 130 K HA 0.374 4.694 4.320 0.001 0.000 0.271 130 K C -2.509 174.085 176.600 -0.009 0.000 1.013 130 K CA -0.803 55.478 56.287 -0.009 0.000 0.939 130 K CB 2.139 34.642 32.500 0.005 0.000 1.328 130 K HN 0.435 nan 8.250 nan 0.000 0.450 131 D N 5.216 125.609 120.400 -0.012 0.000 2.472 131 D HA 0.338 4.978 4.640 0.001 0.000 0.234 131 D C -1.823 174.486 176.300 0.014 0.000 1.088 131 D CA -2.404 51.588 54.000 -0.013 0.000 0.882 131 D CB 1.971 42.743 40.800 -0.047 0.000 1.037 131 D HN 0.271 nan 8.370 nan 0.000 0.520 132 P HA -0.127 nan 4.420 nan 0.000 0.218 132 P C 1.429 178.775 177.300 0.076 0.000 1.148 132 P CA 0.715 63.847 63.100 0.053 0.000 0.822 132 P CB 0.317 32.043 31.700 0.044 0.000 0.784 133 R N -0.111 120.443 120.500 0.091 0.000 2.081 133 R HA -0.058 4.282 4.340 0.001 0.000 0.235 133 R C 2.265 178.681 176.300 0.194 0.000 1.131 133 R CA 2.119 58.328 56.100 0.180 0.000 0.960 133 R CB -1.431 29.067 30.300 0.330 0.000 0.856 133 R HN 0.340 nan 8.270 nan 0.000 0.436 134 S N -0.388 115.369 115.700 0.094 0.000 2.517 134 S HA -0.019 4.452 4.470 0.001 0.000 0.214 134 S C 0.260 174.909 174.600 0.082 0.000 0.991 134 S CA 0.364 58.600 58.200 0.059 0.000 0.906 134 S CB 0.294 63.466 63.200 -0.047 0.000 0.789 134 S HN 0.258 nan 8.310 nan 0.000 0.513 135 D N 0.379 120.832 120.400 0.088 0.000 2.775 135 D HA -0.119 4.522 4.640 0.001 0.000 0.235 135 D C -1.078 175.268 176.300 0.077 0.000 1.120 135 D CA 0.446 54.515 54.000 0.114 0.000 0.708 135 D CB -1.606 39.313 40.800 0.198 0.000 1.084 135 D HN 0.439 nan 8.370 nan 0.000 0.434 136 I N 0.472 121.062 120.570 0.034 0.000 2.436 136 I HA 0.687 4.857 4.170 0.001 0.000 0.289 136 I C 0.539 176.650 176.117 -0.009 0.000 1.010 136 I CA -0.818 60.488 61.300 0.009 0.000 1.098 136 I CB 1.299 39.297 38.000 -0.004 0.000 1.266 136 I HN 0.173 nan 8.210 nan 0.000 0.434 137 A N 7.268 130.078 122.820 -0.017 0.000 2.374 137 A HA 0.792 5.112 4.320 0.001 0.000 0.317 137 A C -1.414 176.156 177.584 -0.023 0.000 1.094 137 A CA -0.553 51.474 52.037 -0.018 0.000 0.765 137 A CB 2.152 21.144 19.000 -0.013 0.000 1.268 137 A HN 0.570 nan 8.150 nan 0.000 0.438 138 L N 4.166 125.372 121.223 -0.028 0.000 2.319 138 L HA 0.627 4.967 4.340 0.001 0.000 0.281 138 L C -0.517 176.353 176.870 0.001 0.000 1.005 138 L CA -0.420 54.400 54.840 -0.035 0.000 0.828 138 L CB 0.671 42.670 42.059 -0.100 0.000 1.227 138 L HN 0.810 nan 8.230 nan 0.000 0.415 139 I N 1.942 122.532 120.570 0.034 0.000 2.947 139 I HA 0.633 4.803 4.170 0.001 0.000 0.314 139 I C -0.846 175.346 176.117 0.124 0.000 1.028 139 I CA -0.824 60.513 61.300 0.061 0.000 1.077 139 I CB 2.141 40.166 38.000 0.042 0.000 1.274 139 I HN 0.757 nan 8.210 nan 0.000 0.485 140 Q N 2.886 122.756 119.800 0.116 0.000 2.274 140 Q HA 0.498 4.838 4.340 0.001 0.000 0.268 140 Q C -1.632 174.382 176.000 0.023 0.000 1.015 140 Q CA -0.686 55.185 55.803 0.114 0.000 0.775 140 Q CB 2.249 31.095 28.738 0.179 0.000 1.256 140 Q HN 0.771 nan 8.270 nan 0.000 0.442 141 I N 4.023 124.567 120.570 -0.042 0.000 2.587 141 I HA -0.020 4.150 4.170 0.001 0.000 0.284 141 I C 0.220 176.318 176.117 -0.033 0.000 1.134 141 I CA 0.000 61.258 61.300 -0.070 0.000 1.410 141 I CB 0.683 38.537 38.000 -0.244 0.000 1.392 141 I HN 0.493 nan 8.210 nan 0.000 0.545 142 Q N 6.734 126.561 119.800 0.045 0.000 2.295 142 Q HA 0.131 4.472 4.340 0.001 0.000 0.259 142 Q C -0.010 176.057 176.000 0.112 0.000 0.976 142 Q CA 0.026 55.864 55.803 0.059 0.000 0.923 142 Q CB 0.723 29.501 28.738 0.067 0.000 1.185 142 Q HN 0.551 nan 8.270 nan 0.000 0.410 143 N N 1.483 120.224 118.700 0.069 0.000 2.862 143 N HA -0.093 4.648 4.740 0.001 0.000 0.246 143 N C -2.512 173.093 175.510 0.159 0.000 1.101 143 N CA 0.081 53.194 53.050 0.105 0.000 0.679 143 N CB -0.587 37.979 38.487 0.132 0.000 0.986 143 N HN 0.434 nan 8.380 nan 0.000 0.557 144 P HA 0.102 nan 4.420 nan 0.000 0.266 144 P C -0.504 176.800 177.300 0.008 0.000 1.215 144 P CA 0.695 63.746 63.100 -0.083 0.000 0.763 144 P CB 0.624 32.224 31.700 -0.167 0.000 0.806 145 K N 3.356 123.804 120.400 0.079 0.000 2.507 145 K HA 0.200 4.521 4.320 0.001 0.000 0.252 145 K C -0.226 176.419 176.600 0.075 0.000 0.943 145 K CA -0.742 55.605 56.287 0.100 0.000 0.808 145 K CB 1.322 33.922 32.500 0.166 0.000 1.142 145 K HN 0.377 nan 8.250 nan 0.000 0.426 146 N N 1.791 120.506 118.700 0.025 0.000 2.708 146 N HA -0.202 4.539 4.740 0.001 0.000 0.255 146 N C -0.824 174.686 175.510 -0.001 0.000 1.046 146 N CA 0.651 53.712 53.050 0.018 0.000 0.715 146 N CB -1.115 37.397 38.487 0.042 0.000 0.895 146 N HN 0.307 nan 8.380 nan 0.000 0.545 147 L N 0.195 121.392 121.223 -0.042 0.000 2.400 147 L HA 0.557 4.898 4.340 0.001 0.000 0.264 147 L C 1.054 177.898 176.870 -0.043 0.000 1.061 147 L CA -0.082 54.718 54.840 -0.067 0.000 0.799 147 L CB 1.266 43.248 42.059 -0.129 0.000 1.240 147 L HN 0.077 nan 8.230 nan 0.000 0.461 148 T N 0.973 115.504 114.554 -0.038 0.000 2.812 148 T HA 0.773 5.123 4.350 0.001 0.000 0.282 148 T C -0.337 174.349 174.700 -0.024 0.000 0.990 148 T CA -0.525 61.561 62.100 -0.023 0.000 0.960 148 T CB 1.542 70.403 68.868 -0.012 0.000 0.948 148 T HN 0.700 nan 8.240 nan 0.000 0.438 149 A N 3.252 126.062 122.820 -0.018 0.000 2.269 149 A HA 0.842 5.163 4.320 0.001 0.000 0.319 149 A C -0.231 177.352 177.584 -0.002 0.000 1.110 149 A CA -0.775 51.256 52.037 -0.010 0.000 0.847 149 A CB 0.532 19.530 19.000 -0.004 0.000 1.161 149 A HN 0.893 nan 8.150 nan 0.000 0.497 150 I N 0.491 121.062 120.570 0.003 0.000 2.488 150 I HA 0.322 4.492 4.170 0.001 0.000 0.299 150 I C 0.310 176.432 176.117 0.008 0.000 0.984 150 I CA -0.617 60.686 61.300 0.006 0.000 1.250 150 I CB 1.136 39.141 38.000 0.008 0.000 1.389 150 I HN 0.605 nan 8.210 nan 0.000 0.488 154 D N 1.183 121.590 120.400 0.013 0.000 2.393 154 D HA 0.353 4.993 4.640 0.001 0.000 0.232 154 D C 1.544 177.852 176.300 0.014 0.000 1.192 154 D CA 0.662 54.668 54.000 0.011 0.000 0.882 154 D CB 0.950 41.755 40.800 0.009 0.000 1.038 154 D HN 0.617 nan 8.370 nan 0.000 0.499 155 S N 2.578 118.287 115.700 0.016 0.000 2.442 155 S HA -0.184 4.286 4.470 0.001 0.000 0.236 155 S C 1.206 175.817 174.600 0.018 0.000 1.007 155 S CA 0.610 58.823 58.200 0.021 0.000 0.965 155 S CB 0.066 63.282 63.200 0.027 0.000 0.773 155 S HN 0.344 nan 8.310 nan 0.000 0.504 156 D N 2.241 122.648 120.400 0.012 0.000 2.309 156 D HA 0.136 4.776 4.640 0.001 0.000 0.212 156 D C 1.669 177.975 176.300 0.011 0.000 0.968 156 D CA 1.120 55.126 54.000 0.010 0.000 0.882 156 D CB -0.338 40.465 40.800 0.005 0.000 0.918 156 D HN 0.636 nan 8.370 nan 0.000 0.503 157 A N -0.190 122.637 122.820 0.012 0.000 2.307 157 A HA 0.189 4.509 4.320 0.001 0.000 0.218 157 A C 0.806 178.397 177.584 0.012 0.000 1.228 157 A CA -0.236 51.808 52.037 0.011 0.000 0.857 157 A CB -0.178 18.828 19.000 0.011 0.000 0.897 157 A HN 0.124 nan 8.150 nan 0.000 0.495 158 L N 0.714 121.945 121.223 0.014 0.000 2.426 158 L HA 0.296 4.636 4.340 0.001 0.000 0.271 158 L C 0.557 177.432 176.870 0.008 0.000 1.169 158 L CA -0.016 54.832 54.840 0.013 0.000 0.836 158 L CB 0.710 42.781 42.059 0.020 0.000 1.112 158 L HN 0.329 nan 8.230 nan 0.000 0.465 159 R N 1.461 121.960 120.500 -0.002 0.000 2.807 159 R HA 0.282 4.623 4.340 0.001 0.000 0.276 159 R C 0.708 176.994 176.300 -0.023 0.000 0.979 159 R CA -0.823 55.272 56.100 -0.009 0.000 0.928 159 R CB 2.122 32.414 30.300 -0.012 0.000 1.191 159 R HN 0.369 nan 8.270 nan 0.000 0.471 160 V N 1.654 121.556 119.914 -0.021 0.000 2.324 160 V HA -0.233 3.888 4.120 0.001 0.000 0.250 160 V C 2.025 178.076 176.094 -0.072 0.000 1.060 160 V CA 2.644 64.924 62.300 -0.034 0.000 1.042 160 V CB -0.480 31.330 31.823 -0.021 0.000 0.650 160 V HN 1.100 nan 8.190 nan 0.000 0.450 161 G N -0.808 107.942 108.800 -0.084 0.000 2.535 161 G HA2 -0.134 3.826 3.960 0.001 0.000 0.218 161 G HA3 -0.134 3.826 3.960 0.001 0.000 0.218 161 G C 0.346 175.097 174.900 -0.249 0.000 1.122 161 G CA 0.173 45.185 45.100 -0.147 0.000 0.769 161 G HN 0.507 nan 8.290 nan 0.000 0.549 162 D N -0.348 119.949 120.400 -0.170 0.000 2.472 162 D HA 0.122 4.762 4.640 0.001 0.000 0.237 162 D C 0.014 176.179 176.300 -0.224 0.000 1.141 162 D CA 0.175 54.078 54.000 -0.161 0.000 0.875 162 D CB 0.440 41.211 40.800 -0.048 0.000 1.192 162 D HN 0.259 nan 8.370 nan 0.000 0.450 163 Y N 0.128 120.430 120.300 0.004 0.000 2.301 163 Y HA 0.313 4.863 4.550 0.001 0.000 0.328 163 Y C 1.231 177.132 175.900 0.001 0.000 1.242 163 Y CA -0.026 58.075 58.100 0.001 0.000 1.323 163 Y CB 1.144 39.604 38.460 0.001 0.000 1.266 163 Y HN 0.237 nan 8.280 nan 0.000 0.527 164 T N -0.336 114.331 114.554 0.188 0.000 2.956 164 T HA 0.589 4.939 4.350 0.001 0.000 0.312 164 T C -1.232 173.517 174.700 0.081 0.000 1.151 164 T CA -0.970 61.189 62.100 0.099 0.000 1.024 164 T CB 0.916 69.815 68.868 0.052 0.000 1.140 164 T HN 0.658 nan 8.240 nan 0.000 0.473 165 V N -0.086 119.860 119.914 0.053 0.000 2.604 165 V HA 0.994 5.114 4.120 0.001 0.000 0.305 165 V C -0.306 175.803 176.094 0.024 0.000 1.043 165 V CA -0.860 61.461 62.300 0.035 0.000 0.888 165 V CB 1.041 32.879 31.823 0.024 0.000 0.995 165 V HN 1.535 nan 8.190 nan 0.000 0.429 166 A N 6.095 128.926 122.820 0.017 0.000 2.330 166 A HA 0.934 5.254 4.320 0.001 0.000 0.327 166 A C -0.643 176.947 177.584 0.011 0.000 1.155 166 A CA -0.745 51.299 52.037 0.011 0.000 0.803 166 A CB 0.872 19.873 19.000 0.002 0.000 1.208 166 A HN 1.007 nan 8.150 nan 0.000 0.477 167 I N 1.635 122.211 120.570 0.010 0.000 2.498 167 I HA 0.733 4.904 4.170 0.001 0.000 0.290 167 I C 0.568 176.690 176.117 0.008 0.000 1.032 167 I CA -0.159 61.147 61.300 0.011 0.000 1.073 167 I CB 2.408 40.415 38.000 0.011 0.000 1.251 167 I HN 0.905 nan 8.210 nan 0.000 0.426 168 G N 3.752 112.558 108.800 0.009 0.000 2.341 168 G HA2 0.150 4.111 3.960 0.001 0.000 0.299 168 G HA3 0.150 4.111 3.960 0.001 0.000 0.299 168 G C -1.846 173.060 174.900 0.010 0.000 1.274 168 G CA -0.777 44.326 45.100 0.005 0.000 0.853 168 G HN 0.587 nan 8.290 nan 0.000 0.493 169 N N 1.824 120.525 118.700 0.003 0.000 3.044 169 N HA 0.424 5.165 4.740 0.001 0.000 0.254 169 N C -2.471 173.037 175.510 -0.004 0.000 1.253 169 N CA -1.595 51.463 53.050 0.014 0.000 0.944 169 N CB 1.347 39.845 38.487 0.019 0.000 1.217 169 N HN 0.227 nan 8.380 nan 0.000 0.498 170 P HA -0.003 nan 4.420 nan 0.000 0.267 170 P C -0.415 176.957 177.300 0.120 0.000 1.205 170 P CA 0.313 63.384 63.100 -0.048 0.000 0.765 170 P CB 0.086 31.845 31.700 0.097 0.000 0.828 171 F N 1.974 121.939 119.950 0.024 0.000 3.056 171 F HA -0.223 4.304 4.527 0.001 0.000 0.266 171 F C 1.640 177.454 175.800 0.024 0.000 0.957 171 F CA 1.162 59.177 58.000 0.024 0.000 0.894 171 F CB -2.783 36.229 39.000 0.019 0.000 0.832 171 F HN 0.671 nan 8.300 nan 0.000 0.745 172 G N -0.655 108.227 108.800 0.136 0.000 2.200 172 G HA2 -0.390 3.571 3.960 0.001 0.000 0.268 172 G HA3 -0.390 3.571 3.960 0.001 0.000 0.268 172 G C 1.061 176.020 174.900 0.099 0.000 0.986 172 G CA 0.552 45.713 45.100 0.102 0.000 0.677 172 G HN 0.595 nan 8.290 nan 0.000 0.532 173 L N -0.247 121.051 121.223 0.125 0.000 2.187 173 L HA 0.302 4.642 4.340 0.001 0.000 0.213 173 L C 1.875 178.784 176.870 0.065 0.000 1.100 173 L CA 1.552 56.447 54.840 0.092 0.000 0.765 173 L CB -0.397 41.725 42.059 0.105 0.000 0.904 173 L HN 1.142 nan 8.230 nan 0.000 0.437 174 G N -0.986 107.852 108.800 0.063 0.000 2.331 174 G HA2 -0.139 3.822 3.960 0.001 0.000 0.402 174 G HA3 -0.139 3.822 3.960 0.001 0.000 0.402 174 G C -0.951 173.974 174.900 0.042 0.000 1.275 174 G CA -0.868 44.260 45.100 0.047 0.000 1.003 174 G HN -0.049 nan 8.290 nan 0.000 0.500 175 E N 0.626 120.846 120.200 0.034 0.000 2.383 175 E HA 0.364 4.715 4.350 0.001 0.000 0.257 175 E C -0.247 176.371 176.600 0.030 0.000 1.079 175 E CA 0.579 56.996 56.400 0.029 0.000 0.934 175 E CB 0.260 29.975 29.700 0.024 0.000 0.978 175 E HN 0.376 nan 8.360 nan 0.000 0.462 176 T N 2.595 117.168 114.554 0.031 0.000 2.829 176 T HA 0.330 4.680 4.350 0.001 0.000 0.280 176 T C -0.815 173.900 174.700 0.025 0.000 0.999 176 T CA -0.635 61.485 62.100 0.033 0.000 0.983 176 T CB 1.527 70.424 68.868 0.048 0.000 0.968 176 T HN 0.283 nan 8.240 nan 0.000 0.446 177 V N 3.665 123.592 119.914 0.022 0.000 2.495 177 V HA 0.935 5.055 4.120 0.001 0.000 0.298 177 V C -0.409 175.695 176.094 0.017 0.000 1.031 177 V CA -0.302 62.008 62.300 0.017 0.000 0.871 177 V CB 1.451 33.281 31.823 0.013 0.000 0.988 177 V HN 1.049 nan 8.190 nan 0.000 0.432 178 T N 2.587 117.151 114.554 0.017 0.000 2.906 178 T HA 0.854 5.204 4.350 0.001 0.000 0.295 178 T C -0.251 174.460 174.700 0.017 0.000 1.061 178 T CA -0.075 62.035 62.100 0.017 0.000 1.000 178 T CB 1.731 70.610 68.868 0.019 0.000 1.103 178 T HN 1.533 nan 8.240 nan 0.000 0.486 179 S N 0.141 115.854 115.700 0.021 0.000 2.667 179 S HA 1.033 5.503 4.470 0.001 0.000 0.292 179 S C 0.112 174.742 174.600 0.050 0.000 1.126 179 S CA -0.263 57.958 58.200 0.035 0.000 0.881 179 S CB 1.647 64.865 63.200 0.032 0.000 1.132 179 S HN 1.754 nan 8.310 nan 0.000 0.492 180 G N 0.055 108.906 108.800 0.086 0.000 2.474 180 G HA2 0.531 4.491 3.960 0.001 0.000 0.234 180 G HA3 0.531 4.491 3.960 0.001 0.000 0.234 180 G C -1.421 173.551 174.900 0.120 0.000 1.204 180 G CA -0.246 44.908 45.100 0.091 0.000 0.939 180 G HN 1.545 nan 8.290 nan 0.000 0.491 181 I N -2.078 118.506 120.570 0.023 0.000 3.174 181 I HA 0.804 4.974 4.170 0.001 0.000 0.313 181 I C -0.675 175.408 176.117 -0.058 0.000 1.155 181 I CA -1.382 59.883 61.300 -0.058 0.000 0.977 181 I CB 2.066 39.962 38.000 -0.173 0.000 1.248 181 I HN 0.321 nan 8.210 nan 0.000 0.453 182 V N 3.295 123.166 119.914 -0.072 0.000 2.421 182 V HA 0.061 4.182 4.120 0.001 0.000 0.271 182 V C 1.090 177.154 176.094 -0.049 0.000 1.031 182 V CA 0.527 62.801 62.300 -0.044 0.000 1.032 182 V CB 0.620 32.423 31.823 -0.034 0.000 1.009 182 V HN 0.919 nan 8.190 nan 0.000 0.477 183 S N 3.521 119.196 115.700 -0.042 0.000 2.458 183 S HA 0.446 4.917 4.470 0.001 0.000 0.223 183 S C 0.577 175.173 174.600 -0.007 0.000 1.019 183 S CA 0.665 58.844 58.200 -0.036 0.000 0.937 183 S CB 0.347 63.515 63.200 -0.052 0.000 0.788 183 S HN 1.004 nan 8.310 nan 0.000 0.511 184 A N 0.332 123.162 122.820 0.017 0.000 2.586 184 A HA 0.703 5.024 4.320 0.001 0.000 0.291 184 A C -1.943 175.686 177.584 0.076 0.000 1.062 184 A CA -0.761 51.306 52.037 0.049 0.000 0.666 184 A CB 0.625 19.671 19.000 0.077 0.000 1.281 184 A HN 0.177 nan 8.150 nan 0.000 0.421 185 L N 0.298 121.566 121.223 0.074 0.000 2.341 185 L HA 0.698 5.039 4.340 0.001 0.000 0.267 185 L C 1.263 178.186 176.870 0.087 0.000 1.009 185 L CA -0.006 54.883 54.840 0.082 0.000 0.819 185 L CB 2.041 44.131 42.059 0.052 0.000 1.323 185 L HN 1.844 nan 8.230 nan 0.000 0.425 186 G N 0.734 109.588 108.800 0.090 0.000 2.153 186 G HA2 -0.217 3.744 3.960 0.001 0.000 0.252 186 G HA3 -0.217 3.744 3.960 0.001 0.000 0.252 186 G C 0.267 175.210 174.900 0.073 0.000 0.994 186 G CA -0.323 44.813 45.100 0.060 0.000 0.698 186 G HN 0.421 nan 8.290 nan 0.000 0.521 187 R N 0.639 121.232 120.500 0.155 0.000 2.570 187 R HA 0.505 4.845 4.340 0.001 0.000 0.277 187 R C 0.649 176.994 176.300 0.075 0.000 1.039 187 R CA 0.918 57.113 56.100 0.158 0.000 1.065 187 R CB 0.872 31.356 30.300 0.306 0.000 0.964 187 R HN 1.076 nan 8.270 nan 0.000 0.428 188 S N -0.990 114.712 115.700 0.002 0.000 2.565 188 S HA 0.669 5.139 4.470 0.001 0.000 0.269 188 S C 0.380 174.949 174.600 -0.051 0.000 1.153 188 S CA -0.099 58.056 58.200 -0.074 0.000 0.835 188 S CB 2.204 65.333 63.200 -0.118 0.000 1.122 188 S HN 0.734 nan 8.310 nan 0.000 0.462 189 G N 0.271 109.035 108.800 -0.060 0.000 2.367 189 G HA2 -0.159 3.801 3.960 0.001 0.000 0.181 189 G HA3 -0.159 3.801 3.960 0.001 0.000 0.181 189 G C 0.660 175.532 174.900 -0.047 0.000 1.000 189 G CA 0.010 45.083 45.100 -0.045 0.000 0.693 189 G HN 0.744 nan 8.290 nan 0.000 0.480 190 L N 0.051 121.242 121.223 -0.053 0.000 1.971 190 L HA 0.018 4.358 4.340 0.001 0.000 0.215 190 L C 1.131 177.986 176.870 -0.024 0.000 1.072 190 L CA 1.692 56.499 54.840 -0.055 0.000 0.758 190 L CB -0.263 41.771 42.059 -0.041 0.000 0.889 190 L HN 0.314 nan 8.230 nan 0.000 0.433 191 N N -0.686 118.010 118.700 -0.006 0.000 2.682 191 N HA 0.258 4.998 4.740 0.001 0.000 0.252 191 N C 0.463 175.951 175.510 -0.037 0.000 1.081 191 N CA 0.280 53.321 53.050 -0.015 0.000 0.844 191 N CB 1.668 40.157 38.487 0.002 0.000 1.167 191 N HN 0.107 nan 8.380 nan 0.000 0.523 192 A N 2.255 125.050 122.820 -0.042 0.000 2.214 192 A HA -0.213 4.107 4.320 0.001 0.000 0.221 192 A C 1.649 179.187 177.584 -0.078 0.000 1.167 192 A CA 1.794 53.798 52.037 -0.055 0.000 0.670 192 A CB -0.250 18.727 19.000 -0.037 0.000 0.797 192 A HN 0.834 nan 8.150 nan 0.000 0.477 193 E N -0.647 119.509 120.200 -0.074 0.000 2.340 193 E HA 0.013 4.364 4.350 0.001 0.000 0.194 193 E C 0.319 176.832 176.600 -0.146 0.000 0.996 193 E CA -0.229 56.115 56.400 -0.094 0.000 0.869 193 E CB -0.191 29.477 29.700 -0.052 0.000 0.835 193 E HN 0.549 nan 8.360 nan 0.000 0.493 194 N N 0.672 119.308 118.700 -0.107 0.000 2.364 194 N HA 0.090 4.831 4.740 0.001 0.000 0.264 194 N C -0.907 174.485 175.510 -0.197 0.000 1.263 194 N CA -0.078 52.928 53.050 -0.074 0.000 0.959 194 N CB 0.263 38.756 38.487 0.010 0.000 1.204 194 N HN 0.045 nan 8.380 nan 0.000 0.550 195 Y N 0.181 120.412 120.300 -0.115 0.000 2.341 195 Y HA 0.224 4.775 4.550 0.001 0.000 0.340 195 Y C 0.252 175.997 175.900 -0.260 0.000 0.997 195 Y CA -0.486 57.519 58.100 -0.159 0.000 1.149 195 Y CB 0.610 38.990 38.460 -0.133 0.000 1.171 195 Y HN 0.369 nan 8.280 nan 0.000 0.494 196 E N 1.335 121.394 120.200 -0.235 0.000 2.278 196 E HA 0.389 4.739 4.350 0.001 0.000 0.272 196 E C -1.411 174.914 176.600 -0.458 0.000 0.890 196 E CA -1.047 55.008 56.400 -0.575 0.000 0.770 196 E CB 1.870 31.111 29.700 -0.766 0.000 1.212 196 E HN 0.408 nan 8.360 nan 0.000 0.415 197 N N 2.974 121.385 118.700 -0.482 0.000 2.636 197 N HA 0.184 4.924 4.740 0.001 0.000 0.287 197 N C -1.721 173.735 175.510 -0.090 0.000 1.817 197 N CA -0.434 52.493 53.050 -0.205 0.000 0.842 197 N CB 0.188 38.609 38.487 -0.111 0.000 1.353 197 N HN 0.314 nan 8.380 nan 0.000 0.500 198 F N 0.843 120.822 119.950 0.048 0.000 2.563 198 F HA 0.244 4.771 4.527 0.001 0.000 0.363 198 F C 1.272 177.160 175.800 0.146 0.000 1.123 198 F CA -0.167 57.900 58.000 0.112 0.000 1.307 198 F CB 0.378 39.474 39.000 0.160 0.000 1.115 198 F HN 0.071 nan 8.300 nan 0.000 0.592 199 I N 2.678 123.472 120.570 0.373 0.000 2.396 199 I HA 0.178 4.349 4.170 0.001 0.000 0.292 199 I C -0.006 176.235 176.117 0.208 0.000 0.999 199 I CA -0.421 61.008 61.300 0.216 0.000 1.310 199 I CB 1.140 39.223 38.000 0.138 0.000 1.404 199 I HN 0.515 nan 8.210 nan 0.000 0.496 200 Q N 4.359 124.235 119.800 0.127 0.000 2.293 200 Q HA 0.456 4.796 4.340 0.001 0.000 0.261 200 Q C -0.903 175.037 176.000 -0.100 0.000 0.960 200 Q CA -0.329 55.453 55.803 -0.036 0.000 0.882 200 Q CB 1.919 30.667 28.738 0.016 0.000 1.275 200 Q HN 0.675 nan 8.270 nan 0.000 0.445 201 T N 1.033 115.473 114.554 -0.190 0.000 2.900 201 T HA 0.215 4.565 4.350 0.001 0.000 0.303 201 T C -0.672 173.942 174.700 -0.144 0.000 1.142 201 T CA -0.655 61.371 62.100 -0.124 0.000 1.007 201 T CB 0.997 69.821 68.868 -0.073 0.000 1.156 201 T HN 0.737 nan 8.240 nan 0.000 0.490 202 D N 1.612 121.959 120.400 -0.088 0.000 2.342 202 D HA 0.313 4.954 4.640 0.001 0.000 0.221 202 D C 0.701 176.975 176.300 -0.043 0.000 1.101 202 D CA -0.322 53.634 54.000 -0.074 0.000 0.837 202 D CB -0.172 40.597 40.800 -0.051 0.000 0.938 202 D HN 0.583 nan 8.370 nan 0.000 0.508 203 A N 0.608 123.407 122.820 -0.035 0.000 2.440 203 A HA 0.550 4.870 4.320 0.001 0.000 0.251 203 A C 0.780 178.349 177.584 -0.025 0.000 1.089 203 A CA -0.160 51.870 52.037 -0.012 0.000 0.779 203 A CB 0.142 19.142 19.000 -0.001 0.000 1.022 203 A HN 0.401 nan 8.150 nan 0.000 0.492 204 A N 2.495 125.310 122.820 -0.008 0.000 2.546 204 A HA 0.456 4.777 4.320 0.001 0.000 0.243 204 A C 0.009 177.588 177.584 -0.009 0.000 1.063 204 A CA 0.566 52.601 52.037 -0.004 0.000 0.757 204 A CB -0.404 18.607 19.000 0.020 0.000 0.991 204 A HN 0.765 nan 8.150 nan 0.000 0.503 205 I N 3.507 124.063 120.570 -0.022 0.000 2.571 205 I HA 0.313 4.484 4.170 0.001 0.000 0.289 205 I C -0.576 175.517 176.117 -0.040 0.000 1.115 205 I CA -0.515 60.763 61.300 -0.036 0.000 1.045 205 I CB 2.020 39.983 38.000 -0.062 0.000 1.238 205 I HN 0.746 nan 8.210 nan 0.000 0.424 206 N N 4.464 123.121 118.700 -0.072 0.000 2.831 206 N HA 0.491 5.231 4.740 0.001 0.000 0.276 206 N C -0.791 174.528 175.510 -0.318 0.000 1.416 206 N CA -1.036 51.919 53.050 -0.158 0.000 0.799 206 N CB 1.604 40.037 38.487 -0.090 0.000 1.554 206 N HN 0.400 nan 8.380 nan 0.000 0.541 207 R N -0.075 120.120 120.500 -0.508 0.000 2.502 207 R HA 0.232 4.573 4.340 0.001 0.000 0.292 207 R C 1.048 177.044 176.300 -0.507 0.000 0.998 207 R CA 1.453 57.286 56.100 -0.445 0.000 1.056 207 R CB -0.132 29.917 30.300 -0.418 0.000 0.939 207 R HN 0.937 nan 8.270 nan 0.000 0.411 208 G N 2.308 110.968 108.800 -0.233 0.000 2.352 208 G HA2 -0.240 3.720 3.960 0.001 0.000 0.204 208 G HA3 -0.240 3.720 3.960 0.001 0.000 0.204 208 G C 0.802 175.649 174.900 -0.087 0.000 1.004 208 G CA -0.212 44.799 45.100 -0.149 0.000 0.648 208 G HN 0.574 nan 8.290 nan 0.000 0.491 209 N N 1.705 120.345 118.700 -0.100 0.000 2.396 209 N HA 0.131 4.872 4.740 0.001 0.000 0.180 209 N C 1.667 177.163 175.510 -0.024 0.000 1.028 209 N CA 1.176 54.195 53.050 -0.052 0.000 0.893 209 N CB -0.347 38.107 38.487 -0.054 0.000 0.967 209 N HN 0.899 nan 8.380 nan 0.000 0.440 210 S N -0.236 115.460 115.700 -0.008 0.000 2.558 210 S HA 0.345 4.815 4.470 0.001 0.000 0.293 210 S C 1.471 176.050 174.600 -0.036 0.000 1.292 210 S CA 0.636 58.844 58.200 0.013 0.000 1.063 210 S CB -0.077 63.172 63.200 0.082 0.000 0.831 210 S HN 0.462 nan 8.310 nan 0.000 0.499 211 G N 1.496 110.276 108.800 -0.033 0.000 2.225 211 G HA2 -0.014 3.947 3.960 0.001 0.000 0.254 211 G HA3 -0.014 3.947 3.960 0.001 0.000 0.254 211 G C 0.912 175.805 174.900 -0.012 0.000 0.988 211 G CA 0.577 45.655 45.100 -0.036 0.000 0.625 211 G HN 1.819 nan 8.290 nan 0.000 0.527 212 G N 0.036 108.832 108.800 -0.007 0.000 0.000 212 G HA2 0.711 4.672 3.960 0.001 0.000 0.000 212 G HA3 0.711 4.672 3.960 0.001 0.000 0.000 212 G C 0.443 175.348 174.900 0.008 0.000 0.000 212 G CA 0.492 45.592 45.100 -0.000 0.000 0.000 212 G HN 1.525 nan 8.290 nan 0.000 0.000 213 A N -0.847 121.978 122.820 0.009 0.000 2.293 213 A HA 0.685 5.006 4.320 0.001 0.000 0.302 213 A C -0.600 176.994 177.584 0.016 0.000 1.119 213 A CA -0.544 51.502 52.037 0.014 0.000 0.823 213 A CB 1.162 20.170 19.000 0.013 0.000 1.097 213 A HN 0.683 nan 8.150 nan 0.000 0.491 214 L N 3.321 124.557 121.223 0.022 0.000 2.415 214 L HA 0.555 4.896 4.340 0.001 0.000 0.268 214 L C -0.731 176.156 176.870 0.028 0.000 0.984 214 L CA -0.427 54.427 54.840 0.024 0.000 0.853 214 L CB 1.052 43.128 42.059 0.028 0.000 1.215 214 L HN 0.759 nan 8.230 nan 0.000 0.419 215 V N 2.480 122.411 119.914 0.028 0.000 2.919 215 V HA 0.681 4.801 4.120 0.001 0.000 0.316 215 V C -0.212 175.905 176.094 0.038 0.000 1.077 215 V CA -0.875 61.443 62.300 0.029 0.000 0.977 215 V CB 1.968 33.805 31.823 0.023 0.000 1.039 215 V HN 0.863 nan 8.190 nan 0.000 0.441 216 N N 1.971 120.695 118.700 0.039 0.000 2.405 216 N HA 0.293 5.034 4.740 0.001 0.000 0.269 216 N C 0.562 176.101 175.510 0.048 0.000 1.249 216 N CA -0.718 52.362 53.050 0.051 0.000 0.974 216 N CB 0.101 38.616 38.487 0.047 0.000 1.204 216 N HN 0.490 nan 8.380 nan 0.000 0.565 217 L N -0.295 120.964 121.223 0.060 0.000 2.127 217 L HA -0.063 4.278 4.340 0.001 0.000 0.211 217 L C 1.246 178.130 176.870 0.023 0.000 1.089 217 L CA 1.455 56.318 54.840 0.038 0.000 0.757 217 L CB -1.364 40.721 42.059 0.043 0.000 0.899 217 L HN 0.581 nan 8.230 nan 0.000 0.434 218 N N -0.106 118.610 118.700 0.026 0.000 2.521 218 N HA -0.005 4.735 4.740 0.001 0.000 0.188 218 N C 1.462 176.981 175.510 0.015 0.000 1.146 218 N CA 0.929 53.990 53.050 0.018 0.000 0.893 218 N CB 0.182 38.680 38.487 0.019 0.000 0.975 218 N HN 0.449 nan 8.380 nan 0.000 0.451 219 G N 0.562 109.373 108.800 0.017 0.000 2.176 219 G HA2 -0.281 3.680 3.960 0.001 0.000 0.253 219 G HA3 -0.281 3.680 3.960 0.001 0.000 0.253 219 G C -0.089 174.820 174.900 0.016 0.000 0.979 219 G CA -0.035 45.074 45.100 0.015 0.000 0.641 219 G HN 0.426 nan 8.290 nan 0.000 0.530 220 E N -0.262 119.949 120.200 0.018 0.000 2.331 220 E HA 0.521 4.872 4.350 0.001 0.000 0.272 220 E C 0.314 176.926 176.600 0.020 0.000 1.036 220 E CA -0.777 55.633 56.400 0.018 0.000 0.864 220 E CB 1.434 31.145 29.700 0.018 0.000 1.035 220 E HN 0.281 nan 8.360 nan 0.000 0.408 221 L N 4.994 126.229 121.223 0.019 0.000 2.418 221 L HA 0.112 4.453 4.340 0.001 0.000 0.274 221 L C 0.402 177.286 176.870 0.024 0.000 1.135 221 L CA 0.629 55.482 54.840 0.021 0.000 0.870 221 L CB 0.299 42.369 42.059 0.019 0.000 1.154 221 L HN 0.669 nan 8.230 nan 0.000 0.462 222 I N 1.515 122.103 120.570 0.029 0.000 4.181 222 I HA 0.622 4.792 4.170 0.001 0.000 0.331 222 I C 0.647 176.790 176.117 0.043 0.000 1.312 222 I CA 0.176 61.496 61.300 0.033 0.000 1.146 222 I CB 0.200 38.221 38.000 0.035 0.000 1.074 222 I HN 0.624 nan 8.210 nan 0.000 0.402 223 G N 1.478 110.305 108.800 0.044 0.000 2.506 223 G HA2 0.511 4.472 3.960 0.001 0.000 0.292 223 G HA3 0.511 4.472 3.960 0.001 0.000 0.292 223 G C -1.830 173.102 174.900 0.054 0.000 1.425 223 G CA -0.478 44.657 45.100 0.060 0.000 0.788 223 G HN -0.027 nan 8.290 nan 0.000 0.490 224 I N 1.219 121.831 120.570 0.071 0.000 2.410 224 I HA 0.264 4.435 4.170 0.001 0.000 0.286 224 I C -0.176 175.982 176.117 0.067 0.000 1.009 224 I CA -1.005 60.329 61.300 0.057 0.000 1.111 224 I CB 0.973 39.006 38.000 0.056 0.000 1.262 224 I HN 0.486 nan 8.210 nan 0.000 0.443 225 N N 3.864 122.587 118.700 0.038 0.000 2.447 225 N HA 0.159 4.899 4.740 0.001 0.000 0.263 225 N C 0.724 176.257 175.510 0.038 0.000 1.226 225 N CA 0.303 53.367 53.050 0.023 0.000 0.906 225 N CB 1.156 39.643 38.487 -0.000 0.000 1.060 225 N HN 0.530 nan 8.380 nan 0.000 0.468 226 T N 0.212 114.781 114.554 0.025 0.000 3.098 226 T HA 0.385 4.736 4.350 0.001 0.000 0.246 226 T C 0.110 174.835 174.700 0.041 0.000 0.983 226 T CA 0.132 62.276 62.100 0.073 0.000 1.094 226 T CB 0.493 69.421 68.868 0.101 0.000 1.035 226 T HN 0.612 nan 8.240 nan 0.000 0.456 227 A N 1.132 123.913 122.820 -0.064 0.000 2.588 227 A HA 0.831 5.151 4.320 0.001 0.000 0.290 227 A C -1.976 175.647 177.584 0.065 0.000 1.136 227 A CA -0.939 51.079 52.037 -0.033 0.000 0.681 227 A CB 0.970 19.908 19.000 -0.103 0.000 1.282 227 A HN 0.479 nan 8.150 nan 0.000 0.421 228 I N -1.396 119.218 120.570 0.073 0.000 2.607 228 I HA 0.687 4.857 4.170 0.001 0.000 0.290 228 I C -1.107 175.087 176.117 0.128 0.000 1.129 228 I CA -0.917 60.423 61.300 0.066 0.000 1.042 228 I CB 1.696 39.677 38.000 -0.030 0.000 1.242 228 I HN 0.593 nan 8.210 nan 0.000 0.421 229 L N 6.182 127.535 121.223 0.217 0.000 2.455 229 L HA 0.702 5.042 4.340 0.001 0.000 0.272 229 L C 0.104 177.011 176.870 0.062 0.000 1.174 229 L CA 0.723 55.666 54.840 0.171 0.000 0.869 229 L CB 0.804 42.987 42.059 0.207 0.000 1.130 229 L HN 0.967 nan 8.230 nan 0.000 0.474 230 A N 6.022 128.869 122.820 0.045 0.000 0.000 230 A HA 0.472 4.792 4.320 0.001 0.000 0.000 230 A C -2.793 174.805 177.584 0.024 0.000 0.000 230 A CA -0.896 51.157 52.037 0.027 0.000 0.000 230 A CB 0.038 19.049 19.000 0.019 0.000 0.000 230 A HN 0.539 nan 8.150 nan 0.000 0.000 231 P HA 0.466 nan 4.420 nan 0.000 0.280 231 P C -0.253 177.060 177.300 0.022 0.000 1.244 231 P CA 0.693 63.804 63.100 0.019 0.000 0.784 231 P CB 1.127 32.837 31.700 0.017 0.000 0.913 232 D N 2.257 122.670 120.400 0.022 0.000 2.737 232 D HA -0.115 4.525 4.640 0.001 0.000 0.243 232 D C 0.809 177.135 176.300 0.042 0.000 1.109 232 D CA 1.192 55.209 54.000 0.028 0.000 0.702 232 D CB -1.733 39.082 40.800 0.025 0.000 1.068 232 D HN 0.782 nan 8.370 nan 0.000 0.432 233 G N 0.557 109.382 108.800 0.042 0.000 2.113 233 G HA2 0.198 4.158 3.960 0.001 0.000 0.253 233 G HA3 0.198 4.158 3.960 0.001 0.000 0.253 233 G C 0.599 175.557 174.900 0.097 0.000 0.781 233 G CA 0.767 45.902 45.100 0.058 0.000 1.077 233 G HN 1.123 nan 8.290 nan 0.000 0.396 234 G N -0.221 108.624 108.800 0.076 0.000 2.741 234 G HA2 0.481 4.442 3.960 0.001 0.000 0.293 234 G HA3 0.481 4.442 3.960 0.001 0.000 0.293 234 G C -0.426 174.510 174.900 0.059 0.000 1.457 234 G CA -0.535 44.622 45.100 0.096 0.000 1.098 234 G HN 0.572 nan 8.290 nan 0.000 0.536 235 N N 1.107 119.844 118.700 0.063 0.000 2.353 235 N HA 0.090 4.830 4.740 0.001 0.000 0.248 235 N C 0.808 176.326 175.510 0.013 0.000 1.240 235 N CA 0.324 53.388 53.050 0.023 0.000 0.862 235 N CB 0.458 38.959 38.487 0.024 0.000 1.086 235 N HN 0.360 nan 8.380 nan 0.000 0.453 236 I N 1.268 121.833 120.570 -0.008 0.000 4.338 236 I HA 0.263 4.433 4.170 0.001 0.000 0.329 236 I C 1.033 177.136 176.117 -0.024 0.000 1.378 236 I CA 0.168 61.463 61.300 -0.009 0.000 1.170 236 I CB 0.161 38.159 38.000 -0.003 0.000 1.206 236 I HN 0.912 nan 8.210 nan 0.000 0.432 237 G N 1.651 110.425 108.800 -0.044 0.000 2.184 237 G HA2 -0.164 3.797 3.960 0.001 0.000 0.206 237 G HA3 -0.164 3.797 3.960 0.001 0.000 0.206 237 G C 0.137 174.974 174.900 -0.106 0.000 0.995 237 G CA -0.425 44.641 45.100 -0.057 0.000 0.651 237 G HN 0.233 nan 8.290 nan 0.000 0.511 238 I N 1.670 122.154 120.570 -0.143 0.000 2.466 238 I HA 0.592 4.762 4.170 0.001 0.000 0.279 238 I C 0.563 176.408 176.117 -0.452 0.000 1.033 238 I CA -0.464 60.672 61.300 -0.274 0.000 1.123 238 I CB 1.441 39.330 38.000 -0.185 0.000 1.237 238 I HN 0.181 nan 8.210 nan 0.000 0.460 239 G N 4.998 113.455 108.800 -0.571 0.000 2.533 239 G HA2 0.807 4.767 3.960 0.001 0.000 0.304 239 G HA3 0.807 4.767 3.960 0.001 0.000 0.304 239 G C -1.376 173.007 174.900 -0.862 0.000 1.263 239 G CA -0.407 44.344 45.100 -0.582 0.000 0.964 239 G HN 0.284 nan 8.290 nan 0.000 0.479 240 F N 0.057 119.885 119.950 -0.204 0.000 2.546 240 F HA 0.769 5.297 4.527 0.001 0.000 0.320 240 F C 0.431 176.064 175.800 -0.278 0.000 1.076 240 F CA -0.765 57.048 58.000 -0.311 0.000 0.928 240 F CB 2.864 41.423 39.000 -0.734 0.000 1.189 240 F HN 0.682 nan 8.300 nan 0.000 0.465 241 A N 2.541 125.415 122.820 0.089 0.000 2.486 241 A HA 0.760 5.081 4.320 0.001 0.000 0.300 241 A C -0.958 176.844 177.584 0.362 0.000 1.048 241 A CA -0.708 51.416 52.037 0.145 0.000 0.696 241 A CB 0.943 19.996 19.000 0.089 0.000 1.278 241 A HN 0.730 nan 8.150 nan 0.000 0.405 242 I N 3.863 124.656 120.570 0.371 0.000 2.618 242 I HA 0.191 4.361 4.170 0.001 0.000 0.284 242 I C -1.604 174.618 176.117 0.174 0.000 1.146 242 I CA -1.162 60.330 61.300 0.320 0.000 1.425 242 I CB 0.937 39.068 38.000 0.218 0.000 1.383 242 I HN 0.474 nan 8.210 nan 0.000 0.562 243 P HA 0.014 nan 4.420 nan 0.000 0.270 243 P C 0.433 177.764 177.300 0.052 0.000 1.223 243 P CA -0.267 62.882 63.100 0.081 0.000 0.785 243 P CB 0.744 32.480 31.700 0.060 0.000 0.923 244 S N 0.527 116.251 115.700 0.040 0.000 2.402 244 S HA -0.110 4.360 4.470 0.001 0.000 0.229 244 S C 0.864 175.471 174.600 0.012 0.000 1.021 244 S CA 0.354 58.569 58.200 0.026 0.000 0.974 244 S CB -1.089 62.125 63.200 0.023 0.000 0.800 244 S HN 0.476 nan 8.310 nan 0.000 0.484 248 K N 0.844 121.233 120.400 -0.018 0.000 2.211 248 K HA -0.119 4.201 4.320 0.001 0.000 0.203 248 K C 1.597 178.179 176.600 -0.030 0.000 1.050 248 K CA 1.714 57.988 56.287 -0.021 0.000 0.945 248 K CB 0.062 32.555 32.500 -0.012 0.000 0.732 248 K HN 0.520 nan 8.250 nan 0.000 0.451 249 N N 0.833 119.512 118.700 -0.036 0.000 2.176 249 N HA -0.053 4.687 4.740 0.001 0.000 0.187 249 N C 1.997 177.475 175.510 -0.053 0.000 1.043 249 N CA 0.759 53.783 53.050 -0.043 0.000 0.851 249 N CB -0.553 37.902 38.487 -0.054 0.000 1.018 249 N HN 0.052 nan 8.380 nan 0.000 0.436 250 L N 0.847 122.030 121.223 -0.068 0.000 2.051 250 L HA -0.220 4.121 4.340 0.001 0.000 0.214 250 L C 2.333 179.164 176.870 -0.066 0.000 1.076 250 L CA 1.270 56.064 54.840 -0.077 0.000 0.758 250 L CB -0.794 41.215 42.059 -0.083 0.000 0.890 250 L HN 0.210 nan 8.230 nan 0.000 0.433 251 T N -0.910 113.605 114.554 -0.065 0.000 2.668 251 T HA -0.170 4.180 4.350 0.001 0.000 0.262 251 T C 2.134 176.771 174.700 -0.105 0.000 1.045 251 T CA 1.706 63.754 62.100 -0.086 0.000 1.152 251 T CB -0.184 68.639 68.868 -0.076 0.000 0.864 251 T HN 0.596 nan 8.240 nan 0.000 0.419 252 S N 1.328 116.981 115.700 -0.079 0.000 2.387 252 S HA -0.134 4.336 4.470 0.001 0.000 0.230 252 S C 1.254 175.820 174.600 -0.056 0.000 1.035 252 S CA 0.820 58.974 58.200 -0.077 0.000 1.014 252 S CB -0.650 62.526 63.200 -0.042 0.000 0.836 252 S HN 0.564 nan 8.310 nan 0.000 0.466 256 E N -0.557 119.491 120.200 -0.252 0.000 2.463 256 E HA 0.131 4.481 4.350 0.001 0.000 0.191 256 E C 0.384 176.476 176.600 -0.846 0.000 1.083 256 E CA 0.947 57.038 56.400 -0.515 0.000 0.872 256 E CB 0.195 29.516 29.700 -0.630 0.000 0.966 256 E HN 0.842 nan 8.360 nan 0.000 0.491 257 Y N -2.203 118.069 120.300 -0.047 0.000 2.604 257 Y HA 0.174 4.724 4.550 0.001 0.000 0.304 257 Y C 1.458 177.336 175.900 -0.037 0.000 0.937 257 Y CA 0.104 58.182 58.100 -0.037 0.000 0.999 257 Y CB 0.893 39.329 38.460 -0.041 0.000 1.428 257 Y HN 0.083 nan 8.280 nan 0.000 0.586 258 G N 0.869 109.720 108.800 0.085 0.000 2.213 258 G HA2 -0.208 3.752 3.960 0.001 0.000 0.236 258 G HA3 -0.208 3.752 3.960 0.001 0.000 0.236 258 G C 0.140 175.056 174.900 0.026 0.000 0.991 258 G CA 0.360 45.483 45.100 0.038 0.000 0.629 258 G HN 0.543 nan 8.290 nan 0.000 0.517 259 Q N -1.032 118.796 119.800 0.046 0.000 2.648 259 Q HA 0.681 5.021 4.340 0.001 0.000 0.300 259 Q C -0.599 175.398 176.000 -0.004 0.000 0.954 259 Q CA -0.595 55.210 55.803 0.003 0.000 0.757 259 Q CB 2.066 30.795 28.738 -0.016 0.000 1.482 259 Q HN 1.174 nan 8.270 nan 0.000 0.437 260 V N -0.940 118.948 119.914 -0.044 0.000 2.407 260 V HA 0.539 4.660 4.120 0.001 0.000 0.278 260 V C -0.671 175.363 176.094 -0.101 0.000 1.037 260 V CA -0.734 61.524 62.300 -0.070 0.000 0.900 260 V CB 0.913 32.676 31.823 -0.099 0.000 0.983 260 V HN 0.698 nan 8.190 nan 0.000 0.459 261 K N 4.034 124.355 120.400 -0.133 0.000 2.273 261 K HA 0.410 4.730 4.320 0.001 0.000 0.287 261 K C -0.117 176.409 176.600 -0.123 0.000 1.089 261 K CA -0.461 55.735 56.287 -0.151 0.000 0.909 261 K CB 0.914 33.276 32.500 -0.231 0.000 1.123 261 K HN 0.678 nan 8.250 nan 0.000 0.473 262 R N 1.560 121.998 120.500 -0.103 0.000 2.347 262 R HA 0.163 4.503 4.340 0.001 0.000 0.304 262 R C -0.123 176.137 176.300 -0.066 0.000 1.072 262 R CA 0.137 56.181 56.100 -0.093 0.000 0.980 262 R CB 0.753 31.010 30.300 -0.072 0.000 0.986 262 R HN 0.732 nan 8.270 nan 0.000 0.448 263 G N 2.890 111.652 108.800 -0.063 0.000 2.400 263 G HA2 0.434 4.394 3.960 0.001 0.000 0.333 263 G HA3 0.434 4.394 3.960 0.001 0.000 0.333 263 G C -1.190 173.697 174.900 -0.023 0.000 1.143 263 G CA -0.581 44.493 45.100 -0.044 0.000 0.914 263 G HN 0.703 nan 8.290 nan 0.000 0.480 264 E N 0.903 121.094 120.200 -0.015 0.000 2.343 264 E HA 0.431 4.781 4.350 0.001 0.000 0.270 264 E C -0.426 176.170 176.600 -0.007 0.000 0.895 264 E CA -0.927 55.472 56.400 -0.003 0.000 0.767 264 E CB 1.795 31.500 29.700 0.008 0.000 1.248 264 E HN 0.175 nan 8.360 nan 0.000 0.440 265 L N 1.862 123.083 121.223 -0.004 0.000 2.249 265 L HA 0.274 4.614 4.340 0.001 0.000 0.207 265 L C 1.438 178.309 176.870 0.001 0.000 1.090 265 L CA 1.562 56.399 54.840 -0.004 0.000 0.802 265 L CB -0.230 41.828 42.059 -0.002 0.000 0.947 265 L HN 1.034 nan 8.230 nan 0.000 0.453 266 G N 0.458 109.264 108.800 0.010 0.000 2.270 266 G HA2 -0.180 3.780 3.960 0.001 0.000 0.224 266 G HA3 -0.180 3.780 3.960 0.001 0.000 0.224 266 G C -0.055 174.853 174.900 0.014 0.000 1.079 266 G CA 0.277 45.383 45.100 0.009 0.000 0.807 266 G HN 0.367 nan 8.290 nan 0.000 0.492 270 T N -0.585 113.302 114.554 -1.111 0.000 2.907 270 T HA 0.427 4.777 4.350 0.001 0.000 0.344 270 T C -1.689 172.870 174.700 -0.235 0.000 1.675 270 T CA -0.514 61.276 62.100 -0.516 0.000 1.076 270 T CB 1.626 70.385 68.868 -0.182 0.000 1.483 270 T HN 0.537 nan 8.240 nan 0.000 0.487 271 E N 2.636 122.802 120.200 -0.056 0.000 2.465 271 E HA 0.063 4.413 4.350 0.001 0.000 0.260 271 E C 0.044 176.648 176.600 0.007 0.000 0.980 271 E CA -0.280 56.145 56.400 0.042 0.000 0.927 271 E CB 0.534 30.261 29.700 0.045 0.000 0.934 271 E HN 0.512 nan 8.360 nan 0.000 0.459 272 L N 5.984 127.233 121.223 0.043 0.000 2.387 272 L HA 0.065 4.406 4.340 0.001 0.000 0.267 272 L C 0.338 177.196 176.870 -0.019 0.000 1.197 272 L CA -0.128 54.715 54.840 0.004 0.000 1.070 272 L CB -0.683 41.418 42.059 0.071 0.000 1.349 272 L HN 0.477 nan 8.230 nan 0.000 0.422 273 N N 1.091 119.760 118.700 -0.050 0.000 2.327 273 N HA -0.053 4.687 4.740 0.001 0.000 0.257 273 N C 0.598 176.079 175.510 -0.049 0.000 1.281 273 N CA -0.150 52.876 53.050 -0.040 0.000 0.942 273 N CB 0.772 39.234 38.487 -0.042 0.000 1.199 273 N HN 0.354 nan 8.380 nan 0.000 0.532 274 S N -0.415 115.263 115.700 -0.036 0.000 2.383 274 S HA -0.121 4.350 4.470 0.001 0.000 0.227 274 S C 1.367 175.937 174.600 -0.050 0.000 1.026 274 S CA 0.850 59.029 58.200 -0.035 0.000 0.981 274 S CB -0.241 62.945 63.200 -0.023 0.000 0.818 274 S HN 0.532 nan 8.310 nan 0.000 0.472 275 E N 1.264 121.430 120.200 -0.057 0.000 2.017 275 E HA -0.123 4.228 4.350 0.001 0.000 0.193 275 E C 2.116 178.658 176.600 -0.097 0.000 0.997 275 E CA 0.904 57.264 56.400 -0.066 0.000 0.804 275 E CB -1.023 28.640 29.700 -0.061 0.000 0.757 275 E HN 0.487 nan 8.360 nan 0.000 0.448 276 L N 1.109 122.251 121.223 -0.135 0.000 2.187 276 L HA -0.089 4.251 4.340 0.001 0.000 0.213 276 L C 2.099 178.842 176.870 -0.211 0.000 1.100 276 L CA 1.976 56.686 54.840 -0.217 0.000 0.765 276 L CB -0.660 41.209 42.059 -0.316 0.000 0.904 276 L HN 0.073 nan 8.230 nan 0.000 0.437 277 A N -0.827 121.910 122.820 -0.139 0.000 2.014 277 A HA -0.150 4.171 4.320 0.001 0.000 0.218 277 A C 2.242 179.786 177.584 -0.068 0.000 1.163 277 A CA 1.554 53.535 52.037 -0.094 0.000 0.652 277 A CB -0.354 18.614 19.000 -0.052 0.000 0.808 277 A HN 0.559 nan 8.150 nan 0.000 0.449 278 K N 0.312 120.672 120.400 -0.066 0.000 1.991 278 K HA 0.214 4.534 4.320 0.001 0.000 0.207 278 K C 1.440 178.009 176.600 -0.053 0.000 1.045 278 K CA 0.558 56.817 56.287 -0.048 0.000 0.937 278 K CB -0.540 31.935 32.500 -0.042 0.000 0.720 278 K HN 0.413 nan 8.250 nan 0.000 0.438 282 V N -2.355 117.562 119.914 0.004 0.000 2.487 282 V HA 0.554 4.675 4.120 0.001 0.000 0.298 282 V C -0.189 175.911 176.094 0.010 0.000 1.028 282 V CA -0.628 61.683 62.300 0.018 0.000 0.860 282 V CB 2.325 34.172 31.823 0.039 0.000 0.991 282 V HN 0.171 nan 8.190 nan 0.000 0.427 283 D N 4.516 124.924 120.400 0.013 0.000 2.455 283 D HA 0.610 5.250 4.640 0.001 0.000 0.234 283 D C 0.114 176.423 176.300 0.014 0.000 1.224 283 D CA 0.910 54.916 54.000 0.010 0.000 0.999 283 D CB 1.020 41.825 40.800 0.010 0.000 1.072 283 D HN 1.220 nan 8.370 nan 0.000 0.514 284 A N 2.672 125.500 122.820 0.013 0.000 2.573 284 A HA 0.158 4.479 4.320 0.001 0.000 0.312 284 A C -0.060 177.531 177.584 0.012 0.000 1.041 284 A CA -0.557 51.491 52.037 0.018 0.000 0.880 284 A CB 1.126 20.144 19.000 0.030 0.000 1.249 284 A HN 0.181 nan 8.150 nan 0.000 0.385 285 Q N 0.200 120.007 119.800 0.011 0.000 2.282 285 Q HA 0.354 4.694 4.340 0.001 0.000 0.206 285 Q C 0.347 176.355 176.000 0.013 0.000 0.878 285 Q CA 0.887 56.694 55.803 0.005 0.000 0.944 285 Q CB 0.456 29.196 28.738 0.003 0.000 1.100 285 Q HN 0.610 nan 8.270 nan 0.000 0.509 286 R N -1.743 118.772 120.500 0.025 0.000 2.643 286 R HA 0.719 5.059 4.340 0.001 0.000 0.269 286 R C -0.936 175.397 176.300 0.055 0.000 1.037 286 R CA 0.006 56.129 56.100 0.038 0.000 0.894 286 R CB 1.954 32.274 30.300 0.034 0.000 1.238 286 R HN 0.162 nan 8.270 nan 0.000 0.459 287 G N 0.448 109.295 108.800 0.077 0.000 2.369 287 G HA2 0.373 4.333 3.960 0.001 0.000 0.293 287 G HA3 0.373 4.333 3.960 0.001 0.000 0.293 287 G C -1.869 173.125 174.900 0.158 0.000 1.301 287 G CA -0.398 44.763 45.100 0.102 0.000 0.913 287 G HN 0.659 nan 8.290 nan 0.000 0.540 288 A N -0.285 122.652 122.820 0.195 0.000 2.260 288 A HA 0.709 5.029 4.320 0.001 0.000 0.308 288 A C -0.711 176.995 177.584 0.204 0.000 1.254 288 A CA -0.399 51.823 52.037 0.309 0.000 0.874 288 A CB 0.412 19.695 19.000 0.471 0.000 1.153 288 A HN 1.717 nan 8.150 nan 0.000 0.527 289 F N 4.224 124.150 119.950 -0.040 0.000 2.411 289 F HA 0.474 5.002 4.527 0.001 0.000 0.355 289 F C -0.109 175.612 175.800 -0.131 0.000 1.117 289 F CA -0.446 57.505 58.000 -0.081 0.000 1.139 289 F CB 1.067 40.004 39.000 -0.106 0.000 1.120 289 F HN 0.305 nan 8.300 nan 0.000 0.493 290 V N 6.993 126.465 119.914 -0.737 0.000 2.427 290 V HA 0.012 4.132 4.120 0.001 0.000 0.268 290 V C 0.862 176.432 176.094 -0.874 0.000 1.046 290 V CA 0.450 62.395 62.300 -0.592 0.000 0.970 290 V CB 0.668 32.290 31.823 -0.335 0.000 1.001 290 V HN 1.005 nan 8.190 nan 0.000 0.476 291 S N 4.106 119.508 115.700 -0.498 0.000 2.377 291 S HA 0.028 4.498 4.470 0.001 0.000 0.223 291 S C 0.569 175.060 174.600 -0.182 0.000 1.030 291 S CA 1.065 59.102 58.200 -0.270 0.000 0.970 291 S CB 0.118 63.252 63.200 -0.111 0.000 0.830 291 S HN 0.951 nan 8.310 nan 0.000 0.473 292 Q N -0.143 119.566 119.800 -0.152 0.000 2.617 292 Q HA 0.526 4.867 4.340 0.001 0.000 0.270 292 Q C -1.115 174.842 176.000 -0.071 0.000 0.967 292 Q CA -0.995 54.751 55.803 -0.096 0.000 0.887 292 Q CB 1.581 30.285 28.738 -0.058 0.000 1.516 292 Q HN 0.146 nan 8.270 nan 0.000 0.395 293 V N 0.159 120.040 119.914 -0.056 0.000 2.612 293 V HA 0.688 4.808 4.120 0.001 0.000 0.301 293 V C -0.492 175.587 176.094 -0.025 0.000 1.046 293 V CA -0.887 61.391 62.300 -0.036 0.000 0.946 293 V CB 1.122 32.924 31.823 -0.035 0.000 1.003 293 V HN 0.811 nan 8.190 nan 0.000 0.459 294 L N 4.048 125.262 121.223 -0.016 0.000 2.395 294 L HA 0.481 4.821 4.340 0.001 0.000 0.269 294 L C -2.206 174.657 176.870 -0.013 0.000 1.133 294 L CA -1.683 53.150 54.840 -0.012 0.000 0.812 294 L CB 0.793 42.848 42.059 -0.007 0.000 1.125 294 L HN 0.454 nan 8.230 nan 0.000 0.452 295 P HA 0.119 nan 4.420 nan 0.000 0.271 295 P C -0.509 176.785 177.300 -0.011 0.000 1.216 295 P CA 0.013 63.106 63.100 -0.012 0.000 0.771 295 P CB 0.337 32.030 31.700 -0.011 0.000 0.864 296 N N -0.974 117.720 118.700 -0.011 0.000 2.747 296 N HA -0.154 4.586 4.740 0.001 0.000 0.249 296 N C -0.361 175.142 175.510 -0.011 0.000 1.107 296 N CA 1.115 54.159 53.050 -0.010 0.000 0.707 296 N CB -1.342 37.139 38.487 -0.010 0.000 1.054 296 N HN 0.515 nan 8.380 nan 0.000 0.555 297 S N -2.786 112.907 115.700 -0.011 0.000 2.722 297 S HA 0.644 5.115 4.470 0.001 0.000 0.292 297 S C 1.427 176.020 174.600 -0.011 0.000 1.135 297 S CA -0.203 57.991 58.200 -0.010 0.000 1.003 297 S CB 1.812 65.007 63.200 -0.008 0.000 1.067 297 S HN 0.109 nan 8.310 nan 0.000 0.546 298 S N 1.349 117.043 115.700 -0.011 0.000 2.359 298 S HA -0.117 4.354 4.470 0.001 0.000 0.224 298 S C 2.205 176.799 174.600 -0.011 0.000 1.035 298 S CA 1.149 59.342 58.200 -0.012 0.000 1.018 298 S CB -1.304 61.889 63.200 -0.012 0.000 0.876 298 S HN 1.011 nan 8.310 nan 0.000 0.448 299 A N 2.087 124.901 122.820 -0.010 0.000 1.908 299 A HA 0.087 4.408 4.320 0.001 0.000 0.218 299 A C 2.429 180.004 177.584 -0.014 0.000 1.181 299 A CA 1.860 53.891 52.037 -0.011 0.000 0.627 299 A CB -1.332 17.662 19.000 -0.010 0.000 0.818 299 A HN 0.584 nan 8.150 nan 0.000 0.445 300 A N 0.316 123.128 122.820 -0.014 0.000 1.851 300 A HA -0.224 4.096 4.320 0.001 0.000 0.216 300 A C 2.087 179.663 177.584 -0.014 0.000 1.195 300 A CA 1.976 54.004 52.037 -0.015 0.000 0.622 300 A CB -0.609 18.383 19.000 -0.014 0.000 0.831 300 A HN 0.574 nan 8.150 nan 0.000 0.444 301 K N -0.139 120.254 120.400 -0.012 0.000 2.103 301 K HA -0.080 4.240 4.320 0.001 0.000 0.207 301 K C 2.112 178.706 176.600 -0.010 0.000 1.048 301 K CA 1.201 57.481 56.287 -0.011 0.000 0.930 301 K CB -0.374 32.120 32.500 -0.010 0.000 0.716 301 K HN 0.447 nan 8.250 nan 0.000 0.444 302 A N 0.578 123.391 122.820 -0.011 0.000 2.066 302 A HA 0.073 4.393 4.320 0.001 0.000 0.218 302 A C 1.674 179.252 177.584 -0.011 0.000 1.157 302 A CA 1.337 53.367 52.037 -0.010 0.000 0.670 302 A CB -0.362 18.632 19.000 -0.010 0.000 0.804 302 A HN 0.477 nan 8.150 nan 0.000 0.453 303 G N -1.628 107.164 108.800 -0.013 0.000 2.154 303 G HA2 -0.147 3.814 3.960 0.001 0.000 0.186 303 G HA3 -0.147 3.814 3.960 0.001 0.000 0.186 303 G C 0.053 174.942 174.900 -0.017 0.000 1.000 303 G CA -0.075 45.017 45.100 -0.013 0.000 0.664 303 G HN 0.381 nan 8.290 nan 0.000 0.513 304 I N 0.822 121.379 120.570 -0.020 0.000 2.496 304 I HA 0.351 4.521 4.170 0.001 0.000 0.285 304 I C 0.515 176.609 176.117 -0.038 0.000 1.080 304 I CA 0.029 61.312 61.300 -0.028 0.000 1.404 304 I CB 0.936 38.919 38.000 -0.028 0.000 1.403 304 I HN -0.084 nan 8.210 nan 0.000 0.539 305 K N 4.636 125.008 120.400 -0.047 0.000 2.221 305 K HA 0.682 5.002 4.320 0.001 0.000 0.243 305 K C -0.275 176.270 176.600 -0.091 0.000 0.968 305 K CA -0.538 55.717 56.287 -0.054 0.000 0.846 305 K CB 1.663 34.139 32.500 -0.039 0.000 1.141 305 K HN 0.622 nan 8.250 nan 0.000 0.434 306 A N 0.291 123.051 122.820 -0.100 0.000 2.409 306 A HA 0.445 4.765 4.320 0.001 0.000 0.246 306 A C 1.002 178.480 177.584 -0.176 0.000 1.099 306 A CA 0.660 52.598 52.037 -0.164 0.000 0.789 306 A CB -0.847 18.081 19.000 -0.120 0.000 1.053 306 A HN 1.033 nan 8.150 nan 0.000 0.503 307 G N 0.196 108.802 108.800 -0.323 0.000 2.160 307 G HA2 -0.166 3.795 3.960 0.001 0.000 0.251 307 G HA3 -0.166 3.795 3.960 0.001 0.000 0.251 307 G C -0.337 174.481 174.900 -0.136 0.000 1.008 307 G CA 0.590 45.583 45.100 -0.178 0.000 0.724 307 G HN 0.905 nan 8.290 nan 0.000 0.514 308 D N -1.086 119.155 120.400 -0.265 0.000 2.228 308 D HA 0.625 5.265 4.640 0.001 0.000 0.247 308 D C 0.003 176.246 176.300 -0.094 0.000 0.995 308 D CA -0.342 53.587 54.000 -0.118 0.000 0.903 308 D CB 2.032 42.774 40.800 -0.096 0.000 1.205 308 D HN 0.077 nan 8.370 nan 0.000 0.459 309 V N 2.833 122.761 119.914 0.023 0.000 2.357 309 V HA 0.338 4.458 4.120 0.001 0.000 0.284 309 V C 0.013 176.140 176.094 0.054 0.000 1.018 309 V CA -0.671 61.676 62.300 0.079 0.000 0.841 309 V CB 1.112 33.010 31.823 0.126 0.000 0.991 309 V HN 0.428 nan 8.190 nan 0.000 0.437 310 I N 4.170 124.779 120.570 0.065 0.000 2.371 310 I HA 0.235 4.406 4.170 0.001 0.000 0.290 310 I C 1.135 177.291 176.117 0.065 0.000 1.028 310 I CA 0.287 61.622 61.300 0.058 0.000 1.345 310 I CB 1.555 39.597 38.000 0.070 0.000 1.407 310 I HN 0.611 nan 8.210 nan 0.000 0.501 311 T N 2.869 117.450 114.554 0.045 0.000 3.004 311 T HA 0.138 4.489 4.350 0.001 0.000 0.266 311 T C 0.094 174.811 174.700 0.030 0.000 0.986 311 T CA 0.128 62.253 62.100 0.042 0.000 0.902 311 T CB 0.139 69.029 68.868 0.037 0.000 1.118 311 T HN 0.753 nan 8.240 nan 0.000 0.522 312 S N 0.532 116.246 115.700 0.023 0.000 2.535 312 S HA 0.625 5.096 4.470 0.001 0.000 0.272 312 S C -1.607 172.997 174.600 0.007 0.000 1.149 312 S CA -0.909 57.299 58.200 0.014 0.000 0.888 312 S CB 1.448 64.655 63.200 0.012 0.000 1.110 312 S HN 0.229 nan 8.310 nan 0.000 0.463 313 L N 2.588 123.812 121.223 0.001 0.000 2.341 313 L HA 0.537 4.878 4.340 0.001 0.000 0.278 313 L C -0.608 176.259 176.870 -0.005 0.000 1.005 313 L CA -0.595 54.241 54.840 -0.006 0.000 0.818 313 L CB 1.015 43.065 42.059 -0.015 0.000 1.259 313 L HN 0.996 nan 8.230 nan 0.000 0.418 314 N N 4.405 123.102 118.700 -0.006 0.000 2.691 314 N HA -0.231 4.510 4.740 0.001 0.000 0.277 314 N C 1.030 176.539 175.510 -0.002 0.000 1.029 314 N CA 1.167 54.214 53.050 -0.005 0.000 0.798 314 N CB -0.770 37.713 38.487 -0.007 0.000 0.922 314 N HN 1.109 nan 8.380 nan 0.000 0.562 315 G N -0.526 108.274 108.800 0.000 0.000 2.623 315 G HA2 -0.410 3.551 3.960 0.001 0.000 0.241 315 G HA3 -0.410 3.551 3.960 0.001 0.000 0.241 315 G C 0.187 175.089 174.900 0.003 0.000 1.114 315 G CA 1.009 46.110 45.100 0.002 0.000 0.682 315 G HN 0.472 nan 8.290 nan 0.000 0.524 316 K N 2.177 122.578 120.400 0.002 0.000 2.379 316 K HA 0.391 4.712 4.320 0.001 0.000 0.284 316 K C -2.291 174.312 176.600 0.005 0.000 1.044 316 K CA -1.778 54.511 56.287 0.003 0.000 0.974 316 K CB 0.862 33.362 32.500 0.000 0.000 0.962 316 K HN 0.195 nan 8.250 nan 0.000 0.474 317 P HA 0.115 nan 4.420 nan 0.000 0.269 317 P C -0.167 177.141 177.300 0.013 0.000 1.215 317 P CA 0.124 63.232 63.100 0.012 0.000 0.780 317 P CB 0.502 32.210 31.700 0.013 0.000 0.898 318 I N 1.881 122.462 120.570 0.018 0.000 2.371 318 I HA 0.055 4.226 4.170 0.001 0.000 0.282 318 I C 1.675 177.809 176.117 0.028 0.000 1.031 318 I CA 0.012 61.323 61.300 0.018 0.000 1.180 318 I CB 1.111 39.123 38.000 0.020 0.000 1.336 318 I HN 0.417 nan 8.210 nan 0.000 0.467 319 S N 5.039 120.752 115.700 0.022 0.000 2.390 319 S HA -0.180 4.290 4.470 0.001 0.000 0.234 319 S C 0.863 175.488 174.600 0.042 0.000 1.063 319 S CA 2.067 60.284 58.200 0.028 0.000 1.108 319 S CB 0.098 63.311 63.200 0.023 0.000 0.975 319 S HN 0.845 nan 8.310 nan 0.000 0.442 320 S N -1.958 113.769 115.700 0.046 0.000 2.724 320 S HA 0.506 4.976 4.470 0.001 0.000 0.278 320 S C 0.056 174.724 174.600 0.114 0.000 1.190 320 S CA -0.123 58.128 58.200 0.085 0.000 0.860 320 S CB -0.047 63.199 63.200 0.076 0.000 1.206 320 S HN 0.210 nan 8.310 nan 0.000 0.507 321 F N 1.815 121.767 119.950 0.004 0.000 2.163 321 F HA 0.261 4.788 4.527 0.001 0.000 0.297 321 F C 2.618 178.405 175.800 -0.022 0.000 1.094 321 F CA 1.811 59.810 58.000 -0.002 0.000 1.290 321 F CB -0.960 38.044 39.000 0.006 0.000 1.017 321 F HN 0.791 nan 8.300 nan 0.000 0.483 322 A N 0.401 123.223 122.820 0.003 0.000 1.917 322 A HA -0.155 4.165 4.320 0.001 0.000 0.219 322 A C 2.429 179.920 177.584 -0.155 0.000 1.182 322 A CA 2.153 54.127 52.037 -0.104 0.000 0.633 322 A CB -1.564 17.411 19.000 -0.042 0.000 0.819 322 A HN 0.482 nan 8.150 nan 0.000 0.448 323 A N -0.437 122.322 122.820 -0.102 0.000 1.855 323 A HA -0.015 4.306 4.320 0.001 0.000 0.215 323 A C 2.177 179.690 177.584 -0.119 0.000 1.191 323 A CA 1.380 53.364 52.037 -0.090 0.000 0.613 323 A CB -0.694 18.279 19.000 -0.045 0.000 0.829 323 A HN 0.533 nan 8.150 nan 0.000 0.442 324 L N -0.531 120.601 121.223 -0.152 0.000 2.021 324 L HA -0.265 4.075 4.340 0.001 0.000 0.215 324 L C 2.674 179.404 176.870 -0.233 0.000 1.074 324 L CA 2.572 57.305 54.840 -0.179 0.000 0.760 324 L CB -0.576 41.358 42.059 -0.210 0.000 0.889 324 L HN 0.537 nan 8.230 nan 0.000 0.433 325 R N -0.478 119.794 120.500 -0.381 0.000 2.070 325 R HA -0.178 4.162 4.340 0.001 0.000 0.232 325 R C 2.329 178.619 176.300 -0.016 0.000 1.138 325 R CA 1.804 57.724 56.100 -0.300 0.000 0.936 325 R CB -0.384 29.645 30.300 -0.452 0.000 0.839 325 R HN 0.510 nan 8.270 nan 0.000 0.429 326 A N 0.253 123.072 122.820 -0.002 0.000 1.940 326 A HA -0.248 4.072 4.320 0.001 0.000 0.219 326 A C 2.050 179.644 177.584 0.016 0.000 1.176 326 A CA 1.611 53.721 52.037 0.122 0.000 0.631 326 A CB -0.532 18.465 19.000 -0.006 0.000 0.814 326 A HN 0.400 nan 8.150 nan 0.000 0.446 327 Q N -0.446 119.333 119.800 -0.036 0.000 1.942 327 Q HA -0.137 4.203 4.340 0.001 0.000 0.203 327 Q C 2.350 178.319 176.000 -0.052 0.000 0.987 327 Q CA 2.579 58.354 55.803 -0.047 0.000 0.844 327 Q CB -0.691 28.017 28.738 -0.050 0.000 0.911 327 Q HN 0.720 nan 8.270 nan 0.000 0.423 328 V N -2.159 117.725 119.914 -0.049 0.000 2.626 328 V HA 0.009 4.130 4.120 0.001 0.000 0.252 328 V C 1.813 177.875 176.094 -0.052 0.000 1.067 328 V CA 2.073 64.345 62.300 -0.047 0.000 1.081 328 V CB -1.314 30.483 31.823 -0.043 0.000 0.686 328 V HN 0.372 nan 8.190 nan 0.000 0.468 329 G N -0.404 108.387 108.800 -0.016 0.000 2.708 329 G HA2 0.044 4.004 3.960 0.001 0.000 0.210 329 G HA3 0.044 4.004 3.960 0.001 0.000 0.210 329 G C 0.749 175.425 174.900 -0.373 0.000 1.141 329 G CA 1.039 46.081 45.100 -0.097 0.000 0.788 329 G HN 0.557 nan 8.290 nan 0.000 0.531 333 V N 1.410 121.278 119.914 -0.077 0.000 2.625 333 V HA 0.315 4.435 4.120 0.001 0.000 0.305 333 V C 1.726 177.789 176.094 -0.052 0.000 1.055 333 V CA 2.178 64.438 62.300 -0.066 0.000 1.209 333 V CB -0.004 31.771 31.823 -0.081 0.000 0.877 333 V HN 1.290 nan 8.190 nan 0.000 0.489 334 G N 3.567 112.344 108.800 -0.039 0.000 2.213 334 G HA2 -0.222 3.738 3.960 0.001 0.000 0.226 334 G HA3 -0.222 3.738 3.960 0.001 0.000 0.226 334 G C 0.328 175.214 174.900 -0.023 0.000 0.992 334 G CA 0.019 45.102 45.100 -0.029 0.000 0.632 334 G HN 0.789 nan 8.290 nan 0.000 0.511 335 S N 1.294 116.978 115.700 -0.026 0.000 2.560 335 S HA 0.434 4.905 4.470 0.001 0.000 0.284 335 S C 0.354 174.943 174.600 -0.019 0.000 1.327 335 S CA 0.145 58.332 58.200 -0.022 0.000 1.055 335 S CB 1.624 64.809 63.200 -0.026 0.000 0.868 335 S HN 0.405 nan 8.310 nan 0.000 0.506 336 K N 2.679 123.070 120.400 -0.015 0.000 2.263 336 K HA 0.424 4.744 4.320 0.001 0.000 0.272 336 K C -0.887 175.706 176.600 -0.013 0.000 1.033 336 K CA -0.605 55.675 56.287 -0.013 0.000 0.884 336 K CB 0.256 32.750 32.500 -0.010 0.000 1.107 336 K HN 0.528 nan 8.250 nan 0.000 0.460 337 L N 0.852 122.067 121.223 -0.013 0.000 2.257 337 L HA 0.762 5.102 4.340 0.001 0.000 0.257 337 L C -0.281 176.583 176.870 -0.010 0.000 1.033 337 L CA -0.730 54.102 54.840 -0.013 0.000 0.835 337 L CB 1.456 43.505 42.059 -0.016 0.000 1.398 337 L HN 0.547 nan 8.230 nan 0.000 0.429 338 T N -0.984 113.565 114.554 -0.009 0.000 2.991 338 T HA 0.718 5.068 4.350 0.001 0.000 0.303 338 T C -0.739 173.958 174.700 -0.005 0.000 1.015 338 T CA -0.502 61.594 62.100 -0.006 0.000 1.007 338 T CB 0.713 69.578 68.868 -0.004 0.000 1.034 338 T HN 0.712 nan 8.240 nan 0.000 0.446 339 L N 2.738 123.959 121.223 -0.004 0.000 2.334 339 L HA 0.741 5.082 4.340 0.001 0.000 0.275 339 L C 0.976 177.848 176.870 0.003 0.000 1.036 339 L CA -1.080 53.760 54.840 -0.001 0.000 0.807 339 L CB 1.560 43.619 42.059 -0.000 0.000 1.231 339 L HN 0.998 nan 8.230 nan 0.000 0.438 340 G N 3.598 112.403 108.800 0.007 0.000 2.329 340 G HA2 0.561 4.521 3.960 0.001 0.000 0.309 340 G HA3 0.561 4.521 3.960 0.001 0.000 0.309 340 G C -0.565 174.344 174.900 0.014 0.000 1.110 340 G CA -0.387 44.719 45.100 0.009 0.000 0.923 340 G HN 0.330 nan 8.290 nan 0.000 0.430 341 L N 1.500 122.730 121.223 0.011 0.000 2.332 341 L HA 0.626 4.966 4.340 0.001 0.000 0.269 341 L C -0.603 176.276 176.870 0.016 0.000 1.016 341 L CA -1.113 53.734 54.840 0.012 0.000 0.809 341 L CB 2.160 44.221 42.059 0.003 0.000 1.280 341 L HN 0.360 nan 8.230 nan 0.000 0.447 342 L N 2.662 123.897 121.223 0.020 0.000 2.529 342 L HA 0.357 4.698 4.340 0.001 0.000 0.258 342 L C -0.690 176.197 176.870 0.028 0.000 1.032 342 L CA -0.198 54.657 54.840 0.026 0.000 0.899 342 L CB 0.666 42.747 42.059 0.037 0.000 1.174 342 L HN 0.587 nan 8.230 nan 0.000 0.458 343 R N 1.714 122.225 120.500 0.018 0.000 2.387 343 R HA 0.602 4.943 4.340 0.001 0.000 0.314 343 R C -0.851 175.461 176.300 0.020 0.000 0.958 343 R CA -0.585 55.526 56.100 0.018 0.000 0.846 343 R CB 1.131 31.434 30.300 0.004 0.000 1.147 343 R HN 0.436 nan 8.270 nan 0.000 0.447 344 D N 2.936 123.353 120.400 0.027 0.000 2.803 344 D HA -0.192 4.449 4.640 0.001 0.000 0.233 344 D C 1.024 177.335 176.300 0.019 0.000 1.182 344 D CA 1.914 55.928 54.000 0.023 0.000 0.726 344 D CB -0.851 39.959 40.800 0.016 0.000 0.987 344 D HN 1.125 nan 8.370 nan 0.000 0.412 345 G N 0.585 109.399 108.800 0.022 0.000 2.343 345 G HA2 -0.403 3.557 3.960 0.001 0.000 0.264 345 G HA3 -0.403 3.557 3.960 0.001 0.000 0.264 345 G C 0.484 175.393 174.900 0.015 0.000 0.989 345 G CA 1.298 46.409 45.100 0.018 0.000 0.627 345 G HN 0.638 nan 8.290 nan 0.000 0.549 346 K N 0.709 121.118 120.400 0.014 0.000 2.156 346 K HA 0.447 4.768 4.320 0.001 0.000 0.271 346 K C 0.353 176.960 176.600 0.012 0.000 0.995 346 K CA -0.749 55.544 56.287 0.011 0.000 0.890 346 K CB 0.570 33.075 32.500 0.008 0.000 1.073 346 K HN 0.068 nan 8.250 nan 0.000 0.454 347 Q N 1.955 121.762 119.800 0.010 0.000 2.392 347 Q HA 0.213 4.553 4.340 0.001 0.000 0.262 347 Q C -0.881 175.123 176.000 0.008 0.000 1.003 347 Q CA -0.055 55.754 55.803 0.010 0.000 0.888 347 Q CB 1.469 30.213 28.738 0.009 0.000 1.260 347 Q HN 0.447 nan 8.270 nan 0.000 0.435 348 V N 2.574 122.493 119.914 0.007 0.000 2.971 348 V HA 0.411 4.532 4.120 0.001 0.000 0.309 348 V C -0.992 175.104 176.094 0.004 0.000 1.130 348 V CA -1.014 61.288 62.300 0.004 0.000 0.964 348 V CB 2.634 34.459 31.823 0.002 0.000 1.029 348 V HN 0.695 nan 8.190 nan 0.000 0.427 349 N N 1.066 119.767 118.700 0.002 0.000 2.399 349 N HA 0.736 5.477 4.740 0.001 0.000 0.284 349 N C -1.353 174.156 175.510 -0.001 0.000 1.025 349 N CA -0.155 52.896 53.050 0.001 0.000 0.885 349 N CB 2.117 40.604 38.487 0.001 0.000 1.339 349 N HN 0.543 nan 8.380 nan 0.000 0.487 350 V N 2.407 122.320 119.914 -0.002 0.000 2.914 350 V HA 0.566 4.686 4.120 0.001 0.000 0.314 350 V C -1.227 174.864 176.094 -0.005 0.000 1.084 350 V CA -0.741 61.556 62.300 -0.004 0.000 0.963 350 V CB 2.138 33.957 31.823 -0.005 0.000 1.025 350 V HN 0.603 nan 8.190 nan 0.000 0.432 351 N N 4.902 123.599 118.700 -0.006 0.000 2.408 351 N HA 0.609 5.350 4.740 0.001 0.000 0.280 351 N C -1.097 174.408 175.510 -0.008 0.000 1.002 351 N CA -0.165 52.881 53.050 -0.007 0.000 0.907 351 N CB 1.900 40.384 38.487 -0.006 0.000 1.161 351 N HN 0.538 nan 8.380 nan 0.000 0.488 352 L N 0.639 121.856 121.223 -0.009 0.000 2.301 352 L HA 0.503 4.844 4.340 0.001 0.000 0.264 352 L C 0.111 176.973 176.870 -0.013 0.000 1.016 352 L CA -0.705 54.128 54.840 -0.011 0.000 0.821 352 L CB 2.257 44.309 42.059 -0.012 0.000 1.346 352 L HN 0.448 nan 8.230 nan 0.000 0.429 353 E N 2.131 122.323 120.200 -0.014 0.000 2.325 353 E HA 0.316 4.667 4.350 0.001 0.000 0.248 353 E C -1.111 175.478 176.600 -0.019 0.000 0.912 353 E CA -0.585 55.806 56.400 -0.016 0.000 0.782 353 E CB 1.241 30.932 29.700 -0.015 0.000 1.264 353 E HN 0.480 nan 8.360 nan 0.000 0.417 354 L N 3.729 124.938 121.223 -0.022 0.000 2.628 354 L HA -0.117 4.223 4.340 0.001 0.000 0.292 354 L C 0.557 177.410 176.870 -0.027 0.000 1.250 354 L CA 1.136 55.961 54.840 -0.025 0.000 0.892 354 L CB 0.337 42.377 42.059 -0.032 0.000 1.138 354 L HN 0.686 nan 8.230 nan 0.000 0.502 355 Q N 2.636 122.421 119.800 -0.026 0.000 2.852 355 Q HA 0.343 4.684 4.340 0.001 0.000 0.262 355 Q C -0.340 175.640 176.000 -0.032 0.000 1.051 355 Q CA -0.972 54.815 55.803 -0.027 0.000 0.894 355 Q CB 1.104 29.829 28.738 -0.022 0.000 1.381 355 Q HN 0.563 nan 8.270 nan 0.000 0.501 356 Q N 0.240 120.021 119.800 -0.033 0.000 3.145 356 Q HA 0.093 4.434 4.340 0.001 0.000 0.229 356 Q C -0.027 175.955 176.000 -0.030 0.000 1.222 356 Q CA 0.486 56.267 55.803 -0.037 0.000 1.326 356 Q CB 0.070 28.788 28.738 -0.034 0.000 1.637 356 Q HN 0.484 nan 8.270 nan 0.000 0.707 357 S N -2.233 113.450 115.700 -0.027 0.000 2.627 357 S HA 0.148 4.618 4.470 0.001 0.000 0.270 357 S C -1.524 173.066 174.600 -0.017 0.000 1.147 357 S CA -0.106 58.083 58.200 -0.018 0.000 0.944 357 S CB 0.302 63.493 63.200 -0.015 0.000 1.201 357 S HN 0.615 nan 8.310 nan 0.000 0.479 358 S N 0.934 116.629 115.700 -0.009 0.000 2.941 358 S HA 0.242 4.713 4.470 0.001 0.000 0.251 358 S C -0.003 174.594 174.600 -0.004 0.000 1.029 358 S CA -0.265 57.929 58.200 -0.009 0.000 1.062 358 S CB -0.267 62.929 63.200 -0.006 0.000 0.977 358 S HN 0.835 nan 8.310 nan 0.000 0.552 359 Q N 1.342 121.141 119.800 -0.003 0.000 2.436 359 Q HA 0.057 4.398 4.340 0.001 0.000 0.326 359 Q C -1.000 175.000 176.000 0.001 0.000 1.079 359 Q CA 0.309 56.117 55.803 0.007 0.000 1.049 359 Q CB -0.389 28.346 28.738 -0.005 0.000 1.047 359 Q HN 0.224 nan 8.270 nan 0.000 0.386 360 N N 3.545 122.252 118.700 0.011 0.000 2.439 360 N HA 0.094 4.834 4.740 0.001 0.000 0.243 360 N C -1.056 174.457 175.510 0.005 0.000 1.088 360 N CA -0.149 52.903 53.050 0.004 0.000 0.940 360 N CB 0.890 39.382 38.487 0.007 0.000 1.180 360 N HN 0.597 nan 8.380 nan 0.000 0.505 361 Q N -0.511 119.283 119.800 -0.010 0.000 3.093 361 Q HA 0.575 4.915 4.340 0.001 0.000 0.330 361 Q C -0.710 175.275 176.000 -0.026 0.000 0.947 361 Q CA -1.141 54.653 55.803 -0.014 0.000 0.801 361 Q CB 0.014 28.738 28.738 -0.023 0.000 1.470 361 Q HN 0.064 nan 8.270 nan 0.000 0.498 362 V N 0.954 120.849 119.914 -0.031 0.000 3.890 362 V HA -0.229 3.891 4.120 0.001 0.000 0.277 362 V C -0.292 175.765 176.094 -0.061 0.000 1.288 362 V CA 1.152 63.425 62.300 -0.045 0.000 1.306 362 V CB -1.556 30.235 31.823 -0.054 0.000 0.824 362 V HN 0.772 nan 8.190 nan 0.000 0.371 363 D N 3.582 123.947 120.400 -0.058 0.000 2.253 363 D HA 0.487 5.127 4.640 0.001 0.000 0.249 363 D C 1.320 177.547 176.300 -0.122 0.000 1.049 363 D CA 0.190 54.150 54.000 -0.067 0.000 0.929 363 D CB 1.676 42.456 40.800 -0.034 0.000 1.176 363 D HN 0.670 nan 8.370 nan 0.000 0.437 364 S N 0.633 116.239 115.700 -0.156 0.000 2.520 364 S HA -0.213 4.257 4.470 0.001 0.000 0.249 364 S C 1.566 176.027 174.600 -0.231 0.000 0.983 364 S CA 1.300 59.315 58.200 -0.308 0.000 0.958 364 S CB -0.615 62.456 63.200 -0.216 0.000 0.750 364 S HN 0.428 nan 8.310 nan 0.000 0.527 365 S N 1.547 117.199 115.700 -0.079 0.000 2.470 365 S HA 0.012 4.483 4.470 0.001 0.000 0.222 365 S C 1.875 176.486 174.600 0.019 0.000 1.024 365 S CA 0.447 58.654 58.200 0.012 0.000 0.931 365 S CB -0.680 62.539 63.200 0.031 0.000 0.791 365 S HN 0.720 nan 8.310 nan 0.000 0.513 366 S N 1.554 117.240 115.700 -0.023 0.000 2.489 366 S HA 0.238 4.708 4.470 0.001 0.000 0.228 366 S C 1.549 176.150 174.600 0.001 0.000 0.995 366 S CA 0.423 58.622 58.200 -0.002 0.000 0.934 366 S CB -0.665 62.526 63.200 -0.015 0.000 0.771 366 S HN 0.628 nan 8.310 nan 0.000 0.522 367 I N -1.360 119.181 120.570 -0.049 0.000 4.139 367 I HA 0.293 4.463 4.170 0.001 0.000 0.320 367 I C 1.347 177.601 176.117 0.229 0.000 1.290 367 I CA 0.381 61.679 61.300 -0.003 0.000 1.253 367 I CB 0.043 37.955 38.000 -0.147 0.000 1.122 367 I HN 0.223 nan 8.210 nan 0.000 0.421 368 F N 0.537 120.503 119.950 0.026 0.000 2.731 368 F HA 0.193 4.721 4.527 0.001 0.000 0.298 368 F C 0.456 176.272 175.800 0.027 0.000 1.106 368 F CA -0.421 57.594 58.000 0.025 0.000 1.329 368 F CB 0.388 39.402 39.000 0.024 0.000 1.100 368 F HN 0.078 nan 8.300 nan 0.000 0.592 369 N N 1.100 119.926 118.700 0.210 0.000 2.573 369 N HA -0.169 4.571 4.740 0.001 0.000 0.280 369 N C 0.262 175.848 175.510 0.126 0.000 1.187 369 N CA 0.991 54.123 53.050 0.136 0.000 0.717 369 N CB -0.897 37.655 38.487 0.108 0.000 0.899 369 N HN 0.617 nan 8.380 nan 0.000 0.546 370 G N 0.326 109.200 108.800 0.124 0.000 2.284 370 G HA2 -0.219 3.742 3.960 0.001 0.000 0.201 370 G HA3 -0.219 3.742 3.960 0.001 0.000 0.201 370 G C 0.018 174.986 174.900 0.114 0.000 0.998 370 G CA -0.031 45.131 45.100 0.104 0.000 0.651 370 G HN 0.462 nan 8.290 nan 0.000 0.489 371 I N 3.619 124.294 120.570 0.175 0.000 2.227 371 I HA 0.283 4.454 4.170 0.001 0.000 0.297 371 I C 0.789 176.997 176.117 0.152 0.000 1.173 371 I CA -0.622 60.799 61.300 0.200 0.000 1.356 371 I CB 0.038 38.281 38.000 0.404 0.000 1.485 371 I HN 0.225 nan 8.210 nan 0.000 0.604 372 E N 3.655 123.912 120.200 0.096 0.000 2.459 372 E HA 0.433 4.784 4.350 0.001 0.000 0.264 372 E C 0.716 177.355 176.600 0.065 0.000 1.055 372 E CA 0.325 56.764 56.400 0.064 0.000 0.957 372 E CB 0.476 30.206 29.700 0.050 0.000 0.952 372 E HN 0.724 nan 8.360 nan 0.000 0.448 373 G N 0.122 108.946 108.800 0.039 0.000 2.369 373 G HA2 0.310 4.270 3.960 0.001 0.000 0.307 373 G HA3 0.310 4.270 3.960 0.001 0.000 0.307 373 G C -0.847 174.057 174.900 0.007 0.000 1.327 373 G CA -0.694 44.426 45.100 0.034 0.000 0.963 373 G HN 0.699 nan 8.290 nan 0.000 0.590 374 A N -0.245 122.578 122.820 0.006 0.000 2.641 374 A HA 0.343 4.664 4.320 0.001 0.000 0.228 374 A C 0.817 178.378 177.584 -0.039 0.000 1.049 374 A CA 1.696 53.726 52.037 -0.011 0.000 0.779 374 A CB -0.230 18.766 19.000 -0.006 0.000 0.947 374 A HN 0.778 nan 8.150 nan 0.000 0.498 378 N N 1.239 119.915 118.700 -0.040 0.000 2.229 378 N HA 0.270 5.010 4.740 0.001 0.000 0.242 378 N C -0.386 175.100 175.510 -0.040 0.000 1.327 378 N CA 0.040 53.071 53.050 -0.031 0.000 0.896 378 N CB 0.024 38.484 38.487 -0.046 0.000 1.129 378 N HN 0.749 nan 8.380 nan 0.000 0.490 379 K N -0.403 119.978 120.400 -0.032 0.000 2.581 379 K HA 0.333 4.653 4.320 0.001 0.000 0.249 379 K C 0.281 176.863 176.600 -0.031 0.000 0.966 379 K CA -0.233 56.034 56.287 -0.032 0.000 0.811 379 K CB 0.858 33.346 32.500 -0.020 0.000 1.223 379 K HN 0.666 nan 8.250 nan 0.000 0.438 380 G N 4.073 112.849 108.800 -0.041 0.000 2.602 380 G HA2 -0.425 3.536 3.960 0.001 0.000 0.317 380 G HA3 -0.425 3.536 3.960 0.001 0.000 0.317 380 G C 0.048 174.929 174.900 -0.031 0.000 1.327 380 G CA 0.887 45.965 45.100 -0.036 0.000 0.971 380 G HN 0.907 nan 8.290 nan 0.000 0.540 381 K N 0.176 120.572 120.400 -0.006 0.000 2.400 381 K HA 0.207 4.528 4.320 0.001 0.000 0.253 381 K C -0.239 176.387 176.600 0.044 0.000 1.076 381 K CA 0.312 56.614 56.287 0.025 0.000 0.887 381 K CB 0.061 32.579 32.500 0.029 0.000 1.168 381 K HN 0.265 nan 8.250 nan 0.000 0.505 382 D N 1.675 122.121 120.400 0.077 0.000 2.606 382 D HA -0.017 4.624 4.640 0.001 0.000 0.234 382 D C 0.129 176.454 176.300 0.041 0.000 1.140 382 D CA 0.408 54.454 54.000 0.077 0.000 1.182 382 D CB 0.281 41.127 40.800 0.077 0.000 1.130 382 D HN 0.334 nan 8.370 nan 0.000 0.485 383 Q N 0.255 120.072 119.800 0.028 0.000 2.282 383 Q HA 0.282 4.622 4.340 0.001 0.000 0.206 383 Q C 1.082 177.089 176.000 0.011 0.000 0.878 383 Q CA -0.119 55.692 55.803 0.014 0.000 0.944 383 Q CB 1.164 29.905 28.738 0.004 0.000 1.100 383 Q HN 0.522 nan 8.270 nan 0.000 0.509 384 G N -0.170 108.641 108.800 0.018 0.000 2.555 384 G HA2 -0.146 3.814 3.960 0.001 0.000 0.686 384 G HA3 -0.146 3.814 3.960 0.001 0.000 0.686 384 G C -0.929 173.976 174.900 0.008 0.000 1.275 384 G CA -0.716 44.393 45.100 0.015 0.000 0.871 384 G HN -0.032 nan 8.290 nan 0.000 0.603 385 V N 0.049 119.967 119.914 0.008 0.000 2.530 385 V HA 0.487 4.608 4.120 0.001 0.000 0.282 385 V C 0.914 177.001 176.094 -0.012 0.000 1.048 385 V CA -0.469 61.828 62.300 -0.005 0.000 0.997 385 V CB 1.319 33.138 31.823 -0.007 0.000 0.987 385 V HN 0.816 nan 8.190 nan 0.000 0.477 386 V N 5.292 125.192 119.914 -0.022 0.000 2.483 386 V HA 0.338 4.458 4.120 0.001 0.000 0.295 386 V C -0.011 176.065 176.094 -0.029 0.000 1.035 386 V CA -0.593 61.693 62.300 -0.022 0.000 0.896 386 V CB 2.073 33.882 31.823 -0.023 0.000 0.986 386 V HN 0.617 nan 8.190 nan 0.000 0.447 387 V N 5.998 125.899 119.914 -0.023 0.000 2.353 387 V HA 0.239 4.360 4.120 0.001 0.000 0.264 387 V C 1.093 177.173 176.094 -0.023 0.000 1.049 387 V CA -0.097 62.187 62.300 -0.027 0.000 0.896 387 V CB 0.450 32.266 31.823 -0.012 0.000 1.025 387 V HN 0.998 nan 8.190 nan 0.000 0.475 388 N N 5.180 123.863 118.700 -0.029 0.000 1.997 388 N HA -0.104 4.636 4.740 0.001 0.000 0.198 388 N C 0.496 175.997 175.510 -0.016 0.000 1.063 388 N CA 1.737 54.773 53.050 -0.023 0.000 0.860 388 N CB -0.063 38.408 38.487 -0.027 0.000 1.063 388 N HN 0.702 nan 8.380 nan 0.000 0.424 389 N N -0.424 118.268 118.700 -0.015 0.000 2.519 389 N HA 0.178 4.919 4.740 0.001 0.000 0.291 389 N C -1.644 173.863 175.510 -0.005 0.000 1.107 389 N CA -0.362 52.683 53.050 -0.008 0.000 0.904 389 N CB 1.726 40.209 38.487 -0.007 0.000 1.500 389 N HN 0.012 nan 8.380 nan 0.000 0.510 390 V N 1.487 121.401 119.914 0.001 0.000 2.583 390 V HA 0.484 4.604 4.120 0.001 0.000 0.287 390 V C 1.218 177.317 176.094 0.008 0.000 1.051 390 V CA -0.333 61.971 62.300 0.008 0.000 1.010 390 V CB 1.154 32.985 31.823 0.014 0.000 0.988 390 V HN 0.399 nan 8.190 nan 0.000 0.478 391 K N 3.426 123.832 120.400 0.011 0.000 2.088 391 K HA 0.281 4.602 4.320 0.001 0.000 0.201 391 K C 1.096 177.703 176.600 0.012 0.000 1.054 391 K CA 1.382 57.675 56.287 0.011 0.000 1.025 391 K CB -0.489 32.018 32.500 0.012 0.000 1.258 391 K HN 0.933 nan 8.250 nan 0.000 0.456 392 T N -2.121 112.442 114.554 0.015 0.000 3.714 392 T HA 0.094 4.444 4.350 0.001 0.000 0.244 392 T C 1.228 175.938 174.700 0.018 0.000 0.900 392 T CA 0.275 62.384 62.100 0.015 0.000 1.114 392 T CB -0.495 68.380 68.868 0.012 0.000 1.072 392 T HN 0.412 nan 8.240 nan 0.000 0.379 393 G N 2.970 111.781 108.800 0.017 0.000 3.088 393 G HA2 0.223 4.183 3.960 0.001 0.000 0.212 393 G HA3 0.223 4.183 3.960 0.001 0.000 0.212 393 G C 0.589 175.504 174.900 0.024 0.000 1.173 393 G CA 0.521 45.632 45.100 0.019 0.000 0.779 393 G HN 0.609 nan 8.290 nan 0.000 0.540 394 T N -0.513 114.057 114.554 0.026 0.000 2.799 394 T HA 0.301 4.652 4.350 0.001 0.000 0.296 394 T C -1.397 173.328 174.700 0.043 0.000 0.947 394 T CA -1.398 60.722 62.100 0.034 0.000 1.141 394 T CB 1.985 70.873 68.868 0.032 0.000 0.891 394 T HN -0.164 nan 8.240 nan 0.000 0.533 395 P HA -0.256 nan 4.420 nan 0.000 0.219 395 P C 1.687 179.028 177.300 0.069 0.000 1.153 395 P CA 1.786 64.918 63.100 0.054 0.000 0.865 395 P CB -0.135 31.599 31.700 0.057 0.000 0.788 396 A N -0.106 122.770 122.820 0.093 0.000 1.865 396 A HA -0.152 4.168 4.320 0.001 0.000 0.217 396 A C 2.318 179.956 177.584 0.090 0.000 1.191 396 A CA 2.280 54.393 52.037 0.127 0.000 0.623 396 A CB -1.653 17.430 19.000 0.140 0.000 0.826 396 A HN 0.220 nan 8.150 nan 0.000 0.444 397 A N -1.000 121.857 122.820 0.063 0.000 2.178 397 A HA -0.113 4.207 4.320 0.001 0.000 0.218 397 A C 1.775 179.384 177.584 0.041 0.000 1.157 397 A CA 1.212 53.277 52.037 0.047 0.000 0.689 397 A CB -0.450 18.571 19.000 0.035 0.000 0.787 397 A HN 0.676 nan 8.150 nan 0.000 0.465 398 Q N -1.530 118.296 119.800 0.043 0.000 2.253 398 Q HA 0.239 4.579 4.340 0.001 0.000 0.210 398 Q C 0.083 176.102 176.000 0.032 0.000 0.907 398 Q CA 0.068 55.891 55.803 0.033 0.000 0.948 398 Q CB 0.116 28.873 28.738 0.030 0.000 1.033 398 Q HN 0.549 nan 8.270 nan 0.000 0.471 399 I N -1.583 119.011 120.570 0.038 0.000 4.050 399 I HA 0.230 4.401 4.170 0.001 0.000 0.328 399 I C 0.557 176.697 176.117 0.039 0.000 1.439 399 I CA 0.351 61.671 61.300 0.033 0.000 1.099 399 I CB 0.920 38.938 38.000 0.029 0.000 1.469 399 I HN 0.138 nan 8.210 nan 0.000 0.572 400 G N 1.099 109.923 108.800 0.039 0.000 2.141 400 G HA2 -0.213 3.748 3.960 0.001 0.000 0.231 400 G HA3 -0.213 3.748 3.960 0.001 0.000 0.231 400 G C 0.241 175.167 174.900 0.044 0.000 0.984 400 G CA 0.037 45.160 45.100 0.038 0.000 0.660 400 G HN 0.271 nan 8.290 nan 0.000 0.525 401 L N 1.283 122.539 121.223 0.055 0.000 2.363 401 L HA 0.340 4.680 4.340 0.001 0.000 0.286 401 L C 0.432 177.326 176.870 0.041 0.000 1.106 401 L CA 0.104 54.981 54.840 0.061 0.000 0.859 401 L CB 0.377 42.491 42.059 0.092 0.000 1.223 401 L HN 0.070 nan 8.230 nan 0.000 0.446 402 K N 4.624 125.042 120.400 0.030 0.000 2.221 402 K HA 0.310 4.630 4.320 0.001 0.000 0.258 402 K C -0.501 176.106 176.600 0.012 0.000 0.944 402 K CA -0.940 55.358 56.287 0.019 0.000 0.823 402 K CB 2.152 34.661 32.500 0.015 0.000 1.113 402 K HN 0.432 nan 8.250 nan 0.000 0.431 403 K N 0.387 120.792 120.400 0.008 0.000 2.511 403 K HA 0.072 4.393 4.320 0.001 0.000 0.280 403 K C 0.735 177.334 176.600 -0.001 0.000 1.008 403 K CA 0.573 56.861 56.287 0.001 0.000 1.050 403 K CB 0.039 32.538 32.500 -0.001 0.000 0.889 403 K HN 0.854 nan 8.250 nan 0.000 0.484 404 G N 1.755 110.552 108.800 -0.005 0.000 2.218 404 G HA2 -0.182 3.778 3.960 0.001 0.000 0.216 404 G HA3 -0.182 3.778 3.960 0.001 0.000 0.216 404 G C -0.549 174.347 174.900 -0.007 0.000 0.994 404 G CA -0.118 44.978 45.100 -0.007 0.000 0.637 404 G HN 0.714 nan 8.290 nan 0.000 0.505 405 D N 0.273 120.670 120.400 -0.004 0.000 2.372 405 D HA 0.469 5.109 4.640 0.001 0.000 0.243 405 D C 0.435 176.730 176.300 -0.009 0.000 1.121 405 D CA 0.229 54.226 54.000 -0.005 0.000 0.898 405 D CB 1.887 42.690 40.800 0.004 0.000 1.202 405 D HN 0.227 nan 8.370 nan 0.000 0.428 406 V N 3.046 122.952 119.914 -0.014 0.000 2.315 406 V HA 0.176 4.296 4.120 0.001 0.000 0.265 406 V C 0.585 176.670 176.094 -0.015 0.000 1.019 406 V CA -0.652 61.640 62.300 -0.014 0.000 0.824 406 V CB 0.116 31.929 31.823 -0.017 0.000 1.072 406 V HN 0.429 nan 8.190 nan 0.000 0.448 407 I N 3.888 124.458 120.570 -0.001 0.000 3.022 407 I HA -0.101 4.069 4.170 0.001 0.000 0.290 407 I C 1.157 177.275 176.117 0.002 0.000 1.212 407 I CA 0.685 61.990 61.300 0.008 0.000 1.377 407 I CB 0.211 38.236 38.000 0.042 0.000 1.417 407 I HN 0.529 nan 8.210 nan 0.000 0.540 408 I N 5.417 125.976 120.570 -0.018 0.000 3.976 408 I HA 0.389 4.560 4.170 0.001 0.000 0.337 408 I C 0.701 176.817 176.117 -0.001 0.000 1.359 408 I CA 0.248 61.540 61.300 -0.013 0.000 1.098 408 I CB 0.084 38.066 38.000 -0.029 0.000 1.027 408 I HN 0.578 nan 8.210 nan 0.000 0.394 409 G N 0.162 108.968 108.800 0.009 0.000 2.387 409 G HA2 0.668 4.628 3.960 0.001 0.000 0.294 409 G HA3 0.668 4.628 3.960 0.001 0.000 0.294 409 G C -1.994 172.943 174.900 0.062 0.000 1.509 409 G CA -0.100 45.022 45.100 0.035 0.000 0.806 409 G HN 0.388 nan 8.290 nan 0.000 0.546 410 A N 0.591 123.459 122.820 0.079 0.000 2.456 410 A HA 0.704 5.025 4.320 0.001 0.000 0.288 410 A C 0.068 177.702 177.584 0.083 0.000 1.042 410 A CA -0.351 51.742 52.037 0.093 0.000 0.738 410 A CB 0.854 19.904 19.000 0.084 0.000 1.266 410 A HN 1.758 nan 8.150 nan 0.000 0.407 411 N N 1.920 120.675 118.700 0.092 0.000 2.714 411 N HA -0.154 4.586 4.740 0.001 0.000 0.253 411 N C 0.086 175.630 175.510 0.056 0.000 1.024 411 N CA 1.516 54.601 53.050 0.058 0.000 0.726 411 N CB -0.817 37.690 38.487 0.034 0.000 0.908 411 N HN 0.769 nan 8.380 nan 0.000 0.542 412 Q N -3.231 116.618 119.800 0.082 0.000 2.494 412 Q HA -0.251 4.089 4.340 0.001 0.000 0.272 412 Q C -0.675 175.357 176.000 0.053 0.000 1.145 412 Q CA 1.285 57.128 55.803 0.068 0.000 0.943 412 Q CB -1.569 27.194 28.738 0.042 0.000 1.338 412 Q HN 0.784 nan 8.270 nan 0.000 0.492 413 Q N -0.961 118.873 119.800 0.056 0.000 2.347 413 Q HA 0.725 5.066 4.340 0.001 0.000 0.271 413 Q C -0.552 175.476 176.000 0.045 0.000 1.064 413 Q CA -0.160 55.670 55.803 0.044 0.000 0.800 413 Q CB 2.101 30.864 28.738 0.041 0.000 1.304 413 Q HN 0.286 nan 8.270 nan 0.000 0.438 414 A N 1.909 124.751 122.820 0.036 0.000 2.440 414 A HA 0.407 4.728 4.320 0.001 0.000 0.251 414 A C -0.228 177.376 177.584 0.033 0.000 1.089 414 A CA -0.265 51.791 52.037 0.032 0.000 0.779 414 A CB 0.432 19.447 19.000 0.025 0.000 1.022 414 A HN 0.462 nan 8.150 nan 0.000 0.492 415 V N 4.673 124.607 119.914 0.033 0.000 2.275 415 V HA 0.163 4.283 4.120 0.001 0.000 0.272 415 V C 0.794 176.907 176.094 0.032 0.000 1.028 415 V CA -0.292 62.030 62.300 0.036 0.000 0.810 415 V CB 0.710 32.559 31.823 0.044 0.000 1.043 415 V HN 1.070 nan 8.190 nan 0.000 0.453 416 K N 2.993 123.414 120.400 0.034 0.000 2.243 416 K HA 0.077 4.397 4.320 0.001 0.000 0.201 416 K C 0.463 177.095 176.600 0.052 0.000 1.051 416 K CA 0.974 57.284 56.287 0.039 0.000 0.970 416 K CB 0.172 32.696 32.500 0.040 0.000 0.755 416 K HN 0.900 nan 8.250 nan 0.000 0.465 417 N N -2.218 116.515 118.700 0.056 0.000 3.179 417 N HA 0.139 4.880 4.740 0.001 0.000 0.250 417 N C 0.296 175.838 175.510 0.052 0.000 1.507 417 N CA -0.723 52.367 53.050 0.067 0.000 0.883 417 N CB 0.128 38.693 38.487 0.129 0.000 1.435 417 N HN -0.266 nan 8.380 nan 0.000 0.532 418 I N -0.248 120.349 120.570 0.046 0.000 2.335 418 I HA -0.261 3.910 4.170 0.001 0.000 0.251 418 I C 2.274 178.413 176.117 0.037 0.000 1.129 418 I CA 1.791 63.109 61.300 0.029 0.000 1.402 418 I CB -0.572 37.434 38.000 0.010 0.000 1.069 418 I HN 0.754 nan 8.210 nan 0.000 0.424 419 A N 0.689 123.535 122.820 0.042 0.000 1.858 419 A HA -0.229 4.091 4.320 0.001 0.000 0.216 419 A C 2.229 179.836 177.584 0.038 0.000 1.190 419 A CA 1.701 53.758 52.037 0.032 0.000 0.617 419 A CB -0.604 18.405 19.000 0.015 0.000 0.827 419 A HN 0.424 nan 8.150 nan 0.000 0.443 420 E N -0.339 119.884 120.200 0.037 0.000 2.085 420 E HA -0.177 4.173 4.350 0.001 0.000 0.194 420 E C 2.009 178.639 176.600 0.051 0.000 0.994 420 E CA 1.007 57.431 56.400 0.039 0.000 0.801 420 E CB -0.319 29.402 29.700 0.035 0.000 0.743 420 E HN 0.505 nan 8.360 nan 0.000 0.453 421 L N 1.276 122.534 121.223 0.057 0.000 2.042 421 L HA -0.197 4.143 4.340 0.001 0.000 0.210 421 L C 2.327 179.252 176.870 0.092 0.000 1.076 421 L CA 1.765 56.652 54.840 0.079 0.000 0.749 421 L CB -0.405 41.702 42.059 0.080 0.000 0.893 421 L HN 0.026 nan 8.230 nan 0.000 0.432 422 R N -0.336 120.209 120.500 0.076 0.000 2.280 422 R HA -0.167 4.173 4.340 0.001 0.000 0.207 422 R C 2.065 178.405 176.300 0.068 0.000 1.043 422 R CA 0.798 56.945 56.100 0.079 0.000 1.006 422 R CB 0.072 30.409 30.300 0.062 0.000 0.885 422 R HN 0.179 nan 8.270 nan 0.000 0.467 423 K N -0.793 119.642 120.400 0.059 0.000 2.067 423 K HA 0.037 4.358 4.320 0.001 0.000 0.203 423 K C 1.600 178.229 176.600 0.047 0.000 1.048 423 K CA 1.056 57.373 56.287 0.049 0.000 0.954 423 K CB -0.081 32.445 32.500 0.042 0.000 0.737 423 K HN -0.031 nan 8.250 nan 0.000 0.444 424 V N 1.216 121.161 119.914 0.052 0.000 2.343 424 V HA -0.227 3.894 4.120 0.001 0.000 0.247 424 V C 2.170 178.291 176.094 0.045 0.000 1.051 424 V CA 1.666 63.994 62.300 0.047 0.000 1.036 424 V CB -0.399 31.456 31.823 0.054 0.000 0.654 424 V HN 0.274 nan 8.190 nan 0.000 0.451 425 L N -0.402 120.858 121.223 0.061 0.000 2.201 425 L HA -0.175 4.165 4.340 0.001 0.000 0.212 425 L C 2.159 179.057 176.870 0.046 0.000 1.105 425 L CA 1.359 56.234 54.840 0.057 0.000 0.775 425 L CB -0.578 41.541 42.059 0.100 0.000 0.913 425 L HN 0.359 nan 8.230 nan 0.000 0.440 426 D N -0.374 120.055 120.400 0.048 0.000 2.144 426 D HA -0.170 4.470 4.640 0.001 0.000 0.199 426 D C 2.288 178.605 176.300 0.030 0.000 0.984 426 D CA 1.482 55.507 54.000 0.041 0.000 0.834 426 D CB 0.126 40.951 40.800 0.042 0.000 0.955 426 D HN 0.279 nan 8.370 nan 0.000 0.465 427 S N -0.208 115.508 115.700 0.026 0.000 2.474 427 S HA -0.103 4.368 4.470 0.001 0.000 0.235 427 S C 0.653 175.261 174.600 0.012 0.000 0.997 427 S CA 0.316 58.527 58.200 0.018 0.000 0.949 427 S CB -0.251 62.959 63.200 0.017 0.000 0.766 427 S HN 0.230 nan 8.310 nan 0.000 0.517 428 K N 1.079 121.487 120.400 0.013 0.000 3.585 428 K HA -0.085 4.236 4.320 0.001 0.000 0.275 428 K C -2.674 173.924 176.600 -0.004 0.000 1.026 428 K CA 0.222 56.512 56.287 0.004 0.000 0.800 428 K CB -1.771 30.732 32.500 0.005 0.000 1.401 428 K HN 0.429 nan 8.250 nan 0.000 0.453 429 P HA 0.047 nan 4.420 nan 0.000 0.273 429 P C 0.828 178.116 177.300 -0.020 0.000 1.250 429 P CA -0.335 62.758 63.100 -0.012 0.000 0.793 429 P CB 0.762 32.455 31.700 -0.012 0.000 1.011 430 S N -0.917 114.770 115.700 -0.021 0.000 2.439 430 S HA 0.069 4.540 4.470 0.001 0.000 0.224 430 S C 0.692 175.273 174.600 -0.032 0.000 1.029 430 S CA 0.152 58.338 58.200 -0.024 0.000 0.946 430 S CB -0.145 63.043 63.200 -0.020 0.000 0.797 430 S HN 0.356 nan 8.310 nan 0.000 0.504 431 V N 1.941 121.836 119.914 -0.032 0.000 2.525 431 V HA 0.671 4.792 4.120 0.001 0.000 0.299 431 V C -1.423 174.649 176.094 -0.036 0.000 1.034 431 V CA -1.203 61.075 62.300 -0.038 0.000 0.863 431 V CB 1.587 33.390 31.823 -0.033 0.000 0.999 431 V HN 0.400 nan 8.190 nan 0.000 0.423 432 L N 7.332 128.524 121.223 -0.052 0.000 2.255 432 L HA 0.830 5.171 4.340 0.001 0.000 0.289 432 L C 0.446 177.308 176.870 -0.013 0.000 1.046 432 L CA 0.205 55.017 54.840 -0.046 0.000 0.816 432 L CB 1.056 43.047 42.059 -0.114 0.000 1.197 432 L HN 0.852 nan 8.230 nan 0.000 0.427 433 A N 6.672 129.508 122.820 0.028 0.000 2.582 433 A HA 0.474 4.795 4.320 0.001 0.000 0.336 433 A C -0.614 177.079 177.584 0.183 0.000 1.445 433 A CA -0.597 51.492 52.037 0.087 0.000 0.997 433 A CB -0.271 18.751 19.000 0.037 0.000 1.148 433 A HN 0.570 nan 8.150 nan 0.000 0.514 434 L N 2.261 123.582 121.223 0.163 0.000 2.360 434 L HA 0.163 4.503 4.340 0.001 0.000 0.276 434 L C 0.390 177.326 176.870 0.110 0.000 1.121 434 L CA 0.210 55.132 54.840 0.136 0.000 0.845 434 L CB 0.461 42.581 42.059 0.102 0.000 1.143 434 L HN 0.810 nan 8.230 nan 0.000 0.452 435 N N 5.004 123.685 118.700 -0.032 0.000 2.955 435 N HA 0.286 5.026 4.740 0.001 0.000 0.242 435 N C -0.390 174.970 175.510 -0.248 0.000 1.123 435 N CA -0.432 52.374 53.050 -0.406 0.000 0.949 435 N CB 0.215 38.505 38.487 -0.329 0.000 1.214 435 N HN 0.568 nan 8.380 nan 0.000 0.504 436 I N -0.630 119.820 120.570 -0.199 0.000 2.918 436 I HA 0.511 4.681 4.170 0.001 0.000 0.316 436 I C -0.741 175.305 176.117 -0.118 0.000 1.001 436 I CA -0.895 60.341 61.300 -0.106 0.000 1.142 436 I CB 1.612 39.587 38.000 -0.041 0.000 1.356 436 I HN 0.347 nan 8.210 nan 0.000 0.524 437 Q N 3.391 123.149 119.800 -0.070 0.000 2.309 437 Q HA 0.526 4.867 4.340 0.001 0.000 0.270 437 Q C -1.418 174.561 176.000 -0.034 0.000 1.023 437 Q CA -0.880 54.889 55.803 -0.058 0.000 0.758 437 Q CB 1.936 30.644 28.738 -0.050 0.000 1.247 437 Q HN 0.577 nan 8.270 nan 0.000 0.455 438 R N 1.962 122.445 120.500 -0.029 0.000 2.294 438 R HA 0.471 4.811 4.340 0.001 0.000 0.319 438 R C 0.739 177.031 176.300 -0.014 0.000 0.984 438 R CA 0.472 56.562 56.100 -0.016 0.000 0.861 438 R CB 1.508 31.802 30.300 -0.010 0.000 1.104 438 R HN 1.026 nan 8.270 nan 0.000 0.451 439 G N 2.998 111.792 108.800 -0.011 0.000 2.632 439 G HA2 -0.370 3.590 3.960 0.001 0.000 0.322 439 G HA3 -0.370 3.590 3.960 0.001 0.000 0.322 439 G C 0.284 175.177 174.900 -0.011 0.000 1.326 439 G CA 0.581 45.675 45.100 -0.009 0.000 0.986 439 G HN 0.638 nan 8.290 nan 0.000 0.541 440 D N 1.256 121.651 120.400 -0.009 0.000 2.538 440 D HA 0.447 5.087 4.640 0.001 0.000 0.234 440 D C 0.210 176.504 176.300 -0.010 0.000 1.191 440 D CA 0.512 54.507 54.000 -0.009 0.000 0.828 440 D CB -0.320 40.477 40.800 -0.005 0.000 0.981 440 D HN 0.265 nan 8.370 nan 0.000 0.490 441 S N -1.151 114.541 115.700 -0.013 0.000 2.542 441 S HA 0.436 4.906 4.470 0.001 0.000 0.293 441 S C -0.272 174.309 174.600 -0.032 0.000 1.089 441 S CA -0.596 57.595 58.200 -0.015 0.000 0.961 441 S CB 2.333 65.529 63.200 -0.007 0.000 1.062 441 S HN -0.060 nan 8.310 nan 0.000 0.483 442 T N 3.332 117.863 114.554 -0.039 0.000 2.767 442 T HA 0.619 4.970 4.350 0.001 0.000 0.284 442 T C 0.038 174.683 174.700 -0.092 0.000 0.973 442 T CA -0.363 61.686 62.100 -0.086 0.000 0.996 442 T CB -0.091 68.726 68.868 -0.085 0.000 0.927 442 T HN 0.583 nan 8.240 nan 0.000 0.456 443 I N 0.056 120.537 120.570 -0.148 0.000 3.239 443 I HA 0.771 4.942 4.170 0.001 0.000 0.314 443 I C -1.867 174.124 176.117 -0.210 0.000 1.126 443 I CA -1.471 59.778 61.300 -0.086 0.000 0.973 443 I CB 2.236 40.227 38.000 -0.015 0.000 1.252 443 I HN 0.413 nan 8.210 nan 0.000 0.463 444 Y N 2.232 122.539 120.300 0.012 0.000 2.373 444 Y HA 0.630 5.180 4.550 0.001 0.000 0.336 444 Y C -1.056 174.850 175.900 0.011 0.000 0.979 444 Y CA -0.576 57.531 58.100 0.012 0.000 1.080 444 Y CB 2.066 40.530 38.460 0.007 0.000 1.190 444 Y HN 0.357 nan 8.280 nan 0.000 0.446 445 L N 4.644 125.972 121.223 0.174 0.000 2.296 445 L HA 0.437 4.778 4.340 0.001 0.000 0.286 445 L C -0.529 176.395 176.870 0.089 0.000 1.023 445 L CA -0.264 54.639 54.840 0.105 0.000 0.812 445 L CB 0.827 42.931 42.059 0.075 0.000 1.223 445 L HN 0.505 nan 8.230 nan 0.000 0.421 448 Q N 0.000 119.755 119.800 -0.075 0.000 2.315 448 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 448 Q CA 0.000 55.769 55.803 -0.056 0.000 1.022 448 Q CB 0.000 28.715 28.738 -0.037 0.000 1.108 448 Q HN 0.000 nan 8.270 nan 0.000 0.481