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 1nxk_1_A DATA FIRST_RESID 42 DATA SEQUENCE QFPQFHVKSG LQIKKNAIID DYKVTSQVLG LGINGKVLQI FNKRTQEKFA DATA SEQUENCE LKXLQDCPKA RREVELHWRA SQCPHIVRIV DVYENLYAGR KCLLIVXECL DATA SEQUENCE DGGELFSRIQ DRXXXAFTER EASEIXKSIG EAIQYLHSIN IAHRDVKPEN DATA SEQUENCE LLYTSKRPNA ILKLTDFGFA KETTXXXXXX XXXXXPYYVA PEVLGPEKYD DATA SEQUENCE KSCDXWSLGV IXYILLCGYP PFYSNHGLAI SPGXKTRIRX GQYEFPNPEW DATA SEQUENCE SEVSEEVKXL IRNLLKTEPT QRXTITEFXN HPWIXQSTKV PQTPLHTSRV DATA SEQUENCE LKED 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 42 Q HA 0.000 nan 4.340 nan 0.000 0.214 42 Q C 0.000 176.133 176.000 0.221 0.000 1.003 42 Q CA 0.000 55.893 55.803 0.151 0.000 1.022 42 Q CB 0.000 28.810 28.738 0.119 0.000 1.108 43 F N 4.095 124.078 119.950 0.056 0.000 2.399 43 F HA 0.527 5.054 4.527 0.000 0.000 0.342 43 F C -1.861 173.965 175.800 0.044 0.000 1.106 43 F CA -2.262 55.762 58.000 0.040 0.000 1.196 43 F CB 1.113 40.128 39.000 0.024 0.000 1.163 43 F HN -0.009 nan 8.300 nan 0.000 0.547 44 P HA 0.019 nan 4.420 nan 0.000 0.228 44 P C 0.302 177.120 177.300 -0.803 0.000 1.748 44 P CA 0.357 63.031 63.100 -0.711 0.000 0.909 44 P CB 0.126 31.402 31.700 -0.706 0.000 1.882 45 Q N 0.163 119.819 119.800 -0.240 0.000 2.197 45 Q HA -0.179 4.161 4.340 0.000 0.000 0.207 45 Q C 1.374 177.336 176.000 -0.064 0.000 0.984 45 Q CA 1.574 57.396 55.803 0.032 0.000 0.869 45 Q CB -0.568 28.325 28.738 0.258 0.000 0.906 45 Q HN 0.491 nan 8.270 nan 0.000 0.426 46 F N -2.830 117.059 119.950 -0.102 0.000 2.699 46 F HA -0.035 4.492 4.527 0.000 0.000 0.298 46 F C 1.352 177.066 175.800 -0.143 0.000 1.154 46 F CA 0.637 58.557 58.000 -0.133 0.000 1.457 46 F CB -0.133 38.743 39.000 -0.207 0.000 1.106 46 F HN 0.078 nan 8.300 nan 0.000 0.585 47 H N 0.192 118.894 119.070 -0.614 0.000 2.551 47 H HA 0.374 4.930 4.556 0.000 0.000 0.271 47 H C -0.074 175.131 175.328 -0.204 0.000 0.984 47 H CA -0.120 55.666 56.048 -0.437 0.000 1.164 47 H CB 0.214 29.599 29.762 -0.628 0.000 1.437 47 H HN 0.123 nan 8.280 nan 0.000 0.550 48 V N 2.213 122.109 119.914 -0.029 0.000 2.364 48 V HA 0.185 4.305 4.120 0.000 0.000 0.272 48 V C 0.332 176.457 176.094 0.052 0.000 1.036 48 V CA -0.478 61.839 62.300 0.028 0.000 0.880 48 V CB 1.697 33.563 31.823 0.071 0.000 0.991 48 V HN 0.140 nan 8.190 nan 0.000 0.460 49 K N 3.651 124.085 120.400 0.056 0.000 2.318 49 K HA 0.612 4.932 4.320 0.000 0.000 0.249 49 K C 0.156 176.818 176.600 0.103 0.000 0.942 49 K CA -0.487 55.836 56.287 0.060 0.000 0.808 49 K CB 1.895 34.404 32.500 0.016 0.000 1.189 49 K HN 0.702 nan 8.250 nan 0.000 0.428 50 S N 1.578 117.359 115.700 0.135 0.000 2.572 50 S HA 0.291 4.762 4.470 0.000 0.000 0.279 50 S C 0.666 175.463 174.600 0.328 0.000 1.341 50 S CA -0.458 57.854 58.200 0.187 0.000 1.043 50 S CB 0.932 64.241 63.200 0.182 0.000 0.887 50 S HN 0.750 nan 8.310 nan 0.000 0.516 51 G N 0.419 109.367 108.800 0.248 0.000 2.611 51 G HA2 0.438 4.398 3.960 0.000 0.000 0.273 51 G HA3 0.438 4.398 3.960 0.000 0.000 0.273 51 G C -0.719 174.242 174.900 0.103 0.000 1.305 51 G CA -0.820 44.445 45.100 0.274 0.000 1.010 51 G HN 0.889 nan 8.290 nan 0.000 0.509 52 L N -0.376 120.624 121.223 -0.373 0.000 2.262 52 L HA 0.497 4.837 4.340 0.000 0.000 0.288 52 L C -0.034 176.523 176.870 -0.522 0.000 1.035 52 L CA -0.723 53.531 54.840 -0.976 0.000 0.820 52 L CB 1.512 42.561 42.059 -1.683 0.000 1.204 52 L HN 0.450 nan 8.230 nan 0.000 0.424 53 Q N 5.031 124.590 119.800 -0.401 0.000 2.322 53 Q HA 0.436 4.776 4.340 0.000 0.000 0.256 53 Q C -0.988 174.825 176.000 -0.311 0.000 0.960 53 Q CA 0.025 55.666 55.803 -0.271 0.000 0.934 53 Q CB 0.639 29.268 28.738 -0.182 0.000 1.200 53 Q HN 0.725 nan 8.270 nan 0.000 0.435 54 I N 4.392 124.800 120.570 -0.270 0.000 2.471 54 I HA 0.137 4.307 4.170 0.000 0.000 0.286 54 I C 0.399 176.366 176.117 -0.249 0.000 1.079 54 I CA -0.235 60.906 61.300 -0.266 0.000 1.398 54 I CB 0.682 38.568 38.000 -0.190 0.000 1.403 54 I HN 0.450 nan 8.210 nan 0.000 0.530 55 K N 6.345 126.526 120.400 -0.365 0.000 2.174 55 K HA 0.248 4.568 4.320 0.000 0.000 0.275 55 K C 0.472 176.979 176.600 -0.156 0.000 1.015 55 K CA -0.745 55.346 56.287 -0.327 0.000 0.933 55 K CB 1.405 33.550 32.500 -0.590 0.000 1.025 55 K HN 0.394 nan 8.250 nan 0.000 0.463 56 K N 1.137 121.505 120.400 -0.054 0.000 2.334 56 K HA -0.004 4.316 4.320 0.000 0.000 0.195 56 K C 0.548 177.200 176.600 0.088 0.000 1.045 56 K CA 0.248 56.548 56.287 0.022 0.000 1.004 56 K CB -0.167 32.334 32.500 0.001 0.000 0.837 56 K HN 0.729 nan 8.250 nan 0.000 0.510 57 N N 1.921 120.679 118.700 0.097 0.000 2.395 57 N HA -0.037 4.704 4.740 0.000 0.000 0.246 57 N C -0.248 175.380 175.510 0.197 0.000 1.246 57 N CA 0.166 53.292 53.050 0.127 0.000 0.879 57 N CB 0.658 39.209 38.487 0.107 0.000 1.098 57 N HN -0.076 nan 8.380 nan 0.000 0.444 58 A N 2.607 125.490 122.820 0.104 0.000 2.546 58 A HA 0.013 4.333 4.320 0.000 0.000 0.243 58 A C 1.578 179.162 177.584 0.000 0.000 1.063 58 A CA -0.446 51.626 52.037 0.059 0.000 0.757 58 A CB -0.333 18.682 19.000 0.025 0.000 0.991 58 A HN 0.888 nan 8.150 nan 0.000 0.503 59 I N 3.010 123.477 120.570 -0.172 0.000 2.423 59 I HA -0.232 3.938 4.170 0.000 0.000 0.254 59 I C 1.926 177.949 176.117 -0.156 0.000 1.151 59 I CA 1.780 62.779 61.300 -0.502 0.000 1.421 59 I CB -0.076 37.526 38.000 -0.664 0.000 1.079 59 I HN 0.835 nan 8.210 nan 0.000 0.431 60 I N -2.149 118.382 120.570 -0.065 0.000 3.010 60 I HA -0.178 3.992 4.170 0.000 0.000 0.271 60 I C 1.189 177.300 176.117 -0.011 0.000 1.293 60 I CA 0.952 62.245 61.300 -0.010 0.000 1.452 60 I CB -0.794 37.209 38.000 0.005 0.000 1.082 60 I HN 0.133 nan 8.210 nan 0.000 0.484 61 D N 1.810 122.197 120.400 -0.022 0.000 2.194 61 D HA -0.094 4.546 4.640 0.000 0.000 0.204 61 D C 1.492 177.752 176.300 -0.066 0.000 0.964 61 D CA 1.060 55.047 54.000 -0.022 0.000 0.846 61 D CB -0.027 40.773 40.800 0.001 0.000 0.962 61 D HN 0.482 nan 8.370 nan 0.000 0.490 62 D N -1.414 118.916 120.400 -0.118 0.000 2.392 62 D HA 0.050 4.690 4.640 0.000 0.000 0.206 62 D C -0.046 175.901 176.300 -0.588 0.000 1.046 62 D CA 0.273 54.072 54.000 -0.335 0.000 0.865 62 D CB 0.724 41.294 40.800 -0.382 0.000 0.969 62 D HN 0.230 nan 8.370 nan 0.000 0.509 63 Y N -0.034 120.229 120.300 -0.063 0.000 2.588 63 Y HA 0.287 4.837 4.550 0.000 0.000 0.343 63 Y C 0.080 175.987 175.900 0.013 0.000 1.065 63 Y CA -1.247 56.838 58.100 -0.025 0.000 1.038 63 Y CB 1.822 40.230 38.460 -0.086 0.000 1.297 63 Y HN -0.460 nan 8.280 nan 0.000 0.467 64 K N 1.500 122.057 120.400 0.261 0.000 2.211 64 K HA 0.612 4.932 4.320 0.000 0.000 0.275 64 K C -1.606 175.125 176.600 0.219 0.000 1.024 64 K CA -0.429 55.980 56.287 0.204 0.000 0.887 64 K CB 0.952 33.585 32.500 0.222 0.000 1.084 64 K HN 0.551 nan 8.250 nan 0.000 0.463 65 V N 5.131 125.128 119.914 0.138 0.000 2.259 65 V HA 0.054 4.174 4.120 0.000 0.000 0.267 65 V C 0.522 176.679 176.094 0.106 0.000 1.051 65 V CA -0.707 61.650 62.300 0.094 0.000 0.830 65 V CB 0.489 32.338 31.823 0.043 0.000 1.080 65 V HN 0.985 nan 8.190 nan 0.000 0.467 66 T N 1.317 115.959 114.554 0.147 0.000 2.855 66 T HA 0.012 4.362 4.350 0.000 0.000 0.314 66 T C 1.110 175.859 174.700 0.082 0.000 1.077 66 T CA 0.414 62.598 62.100 0.139 0.000 1.095 66 T CB 1.161 70.155 68.868 0.209 0.000 0.987 66 T HN 0.622 nan 8.240 nan 0.000 0.546 67 S N 1.159 116.903 115.700 0.073 0.000 2.763 67 S HA 0.108 4.578 4.470 0.000 0.000 0.237 67 S C 0.427 175.053 174.600 0.044 0.000 0.966 67 S CA -0.641 57.591 58.200 0.053 0.000 1.017 67 S CB -0.767 62.464 63.200 0.051 0.000 0.780 67 S HN 0.803 nan 8.310 nan 0.000 0.476 68 Q N 1.418 121.248 119.800 0.050 0.000 2.271 68 Q HA 0.459 4.799 4.340 0.000 0.000 0.258 68 Q C -1.319 174.694 176.000 0.022 0.000 0.936 68 Q CA -0.602 55.226 55.803 0.042 0.000 0.909 68 Q CB 1.591 30.367 28.738 0.063 0.000 1.253 68 Q HN 0.251 nan 8.270 nan 0.000 0.440 69 V N 6.301 126.224 119.914 0.015 0.000 2.407 69 V HA 0.107 4.227 4.120 0.000 0.000 0.278 69 V C 1.194 177.290 176.094 0.004 0.000 1.037 69 V CA -0.193 62.109 62.300 0.003 0.000 0.900 69 V CB 1.284 33.108 31.823 0.001 0.000 0.983 69 V HN 0.932 nan 8.190 nan 0.000 0.459 70 L N 3.531 124.752 121.223 -0.004 0.000 2.240 70 L HA 0.367 4.707 4.340 0.000 0.000 0.211 70 L C 1.105 177.976 176.870 0.002 0.000 1.106 70 L CA 1.209 56.048 54.840 -0.002 0.000 0.793 70 L CB -0.072 41.981 42.059 -0.009 0.000 0.927 70 L HN 0.908 nan 8.230 nan 0.000 0.446 71 G N -0.629 108.169 108.800 -0.003 0.000 2.320 71 G HA2 0.247 4.207 3.960 0.000 0.000 0.297 71 G HA3 0.247 4.207 3.960 0.000 0.000 0.297 71 G C -1.765 173.130 174.900 -0.010 0.000 1.344 71 G CA -0.942 44.156 45.100 -0.002 0.000 0.851 71 G HN -0.095 nan 8.290 nan 0.000 0.567 72 L N 1.421 122.637 121.223 -0.010 0.000 2.276 72 L HA 0.642 4.982 4.340 0.000 0.000 0.286 72 L C 1.132 177.986 176.870 -0.027 0.000 1.024 72 L CA -0.519 54.309 54.840 -0.020 0.000 0.826 72 L CB 1.126 43.175 42.059 -0.016 0.000 1.211 72 L HN 0.807 nan 8.230 nan 0.000 0.422 73 G N 3.077 111.855 108.800 -0.036 0.000 2.557 73 G HA2 0.536 4.497 3.960 0.000 0.000 0.292 73 G HA3 0.536 4.497 3.960 0.000 0.000 0.292 73 G C 0.026 174.869 174.900 -0.094 0.000 1.237 73 G CA -0.875 44.193 45.100 -0.054 0.000 0.978 73 G HN 0.488 nan 8.290 nan 0.000 0.498 74 I N 1.540 122.011 120.570 -0.165 0.000 2.576 74 I HA -0.044 4.126 4.170 0.000 0.000 0.288 74 I C 0.411 176.429 176.117 -0.166 0.000 1.126 74 I CA 0.305 61.453 61.300 -0.252 0.000 1.362 74 I CB 0.074 37.753 38.000 -0.535 0.000 1.419 74 I HN 0.531 nan 8.210 nan 0.000 0.533 75 N N 4.099 122.732 118.700 -0.112 0.000 2.994 75 N HA -0.117 4.624 4.740 0.000 0.000 0.221 75 N C -0.161 175.314 175.510 -0.058 0.000 0.900 75 N CA 1.048 54.054 53.050 -0.073 0.000 1.008 75 N CB -0.955 37.487 38.487 -0.075 0.000 1.053 75 N HN 0.880 nan 8.380 nan 0.000 0.580 76 G N -0.308 108.455 108.800 -0.062 0.000 2.616 76 G HA2 0.491 4.451 3.960 0.000 0.000 0.294 76 G HA3 0.491 4.451 3.960 0.000 0.000 0.294 76 G C -1.084 173.782 174.900 -0.056 0.000 1.489 76 G CA -0.803 44.261 45.100 -0.061 0.000 0.836 76 G HN 0.100 nan 8.290 nan 0.000 0.527 77 K N -0.535 119.826 120.400 -0.065 0.000 2.107 77 K HA 0.652 4.972 4.320 0.000 0.000 0.251 77 K C -0.568 176.003 176.600 -0.049 0.000 1.012 77 K CA -0.753 55.502 56.287 -0.054 0.000 0.920 77 K CB 1.987 34.450 32.500 -0.062 0.000 1.033 77 K HN 0.172 nan 8.250 nan 0.000 0.478 78 V N 3.089 122.981 119.914 -0.036 0.000 2.340 78 V HA 0.233 4.353 4.120 0.000 0.000 0.277 78 V C -0.442 175.632 176.094 -0.033 0.000 1.017 78 V CA -0.660 61.621 62.300 -0.031 0.000 0.820 78 V CB 0.346 32.160 31.823 -0.015 0.000 1.028 78 V HN 0.559 nan 8.190 nan 0.000 0.436 79 L N 2.907 124.103 121.223 -0.046 0.000 2.431 79 L HA 0.572 4.912 4.340 0.000 0.000 0.260 79 L C 0.172 177.007 176.870 -0.060 0.000 1.098 79 L CA -0.583 54.233 54.840 -0.041 0.000 0.800 79 L CB 1.199 43.234 42.059 -0.040 0.000 1.210 79 L HN 0.546 nan 8.230 nan 0.000 0.465 80 Q N 1.831 121.596 119.800 -0.058 0.000 2.257 80 Q HA 0.603 4.943 4.340 0.000 0.000 0.255 80 Q C -0.968 174.941 176.000 -0.152 0.000 0.920 80 Q CA -0.359 55.367 55.803 -0.128 0.000 0.927 80 Q CB 1.417 30.083 28.738 -0.120 0.000 1.229 80 Q HN 0.487 nan 8.270 nan 0.000 0.433 81 I N -0.689 119.733 120.570 -0.248 0.000 2.892 81 I HA 0.671 4.841 4.170 0.000 0.000 0.306 81 I C -1.345 174.581 176.117 -0.318 0.000 1.078 81 I CA -1.196 60.009 61.300 -0.159 0.000 1.032 81 I CB 1.826 39.740 38.000 -0.144 0.000 1.229 81 I HN 0.465 nan 8.210 nan 0.000 0.435 82 F N 1.533 121.618 119.950 0.225 0.000 2.532 82 F HA 0.395 4.922 4.527 0.000 0.000 0.321 82 F C 0.297 176.312 175.800 0.357 0.000 1.089 82 F CA -0.688 57.483 58.000 0.285 0.000 0.926 82 F CB 1.633 40.733 39.000 0.167 0.000 1.168 82 F HN 0.514 nan 8.300 nan 0.000 0.459 83 N N 3.168 122.195 118.700 0.544 0.000 2.399 83 N HA 0.044 4.784 4.740 0.000 0.000 0.259 83 N C 0.708 176.287 175.510 0.114 0.000 1.160 83 N CA 0.209 53.401 53.050 0.237 0.000 0.946 83 N CB 0.766 39.424 38.487 0.284 0.000 1.156 83 N HN 0.692 nan 8.380 nan 0.000 0.489 84 K N 2.802 123.196 120.400 -0.010 0.000 2.152 84 K HA -0.130 4.190 4.320 0.000 0.000 0.206 84 K C 1.572 178.164 176.600 -0.013 0.000 1.048 84 K CA 1.318 57.604 56.287 -0.002 0.000 0.933 84 K CB 0.292 32.767 32.500 -0.041 0.000 0.721 84 K HN 0.502 nan 8.250 nan 0.000 0.447 85 R N -0.326 120.146 120.500 -0.047 0.000 2.080 85 R HA -0.030 4.310 4.340 0.000 0.000 0.222 85 R C 2.214 178.526 176.300 0.020 0.000 1.107 85 R CA 1.686 57.773 56.100 -0.022 0.000 0.980 85 R CB 0.029 30.302 30.300 -0.045 0.000 0.879 85 R HN 0.284 nan 8.270 nan 0.000 0.439 86 T N -3.792 110.795 114.554 0.054 0.000 3.044 86 T HA 0.155 4.505 4.350 0.000 0.000 0.260 86 T C 1.141 175.924 174.700 0.137 0.000 1.019 86 T CA 0.734 62.891 62.100 0.096 0.000 0.921 86 T CB 1.039 69.981 68.868 0.122 0.000 1.053 86 T HN 0.280 nan 8.240 nan 0.000 0.533 87 Q N 0.029 119.931 119.800 0.169 0.000 2.362 87 Q HA -0.247 4.093 4.340 0.000 0.000 0.220 87 Q C 0.033 176.225 176.000 0.320 0.000 0.713 87 Q CA 1.929 57.862 55.803 0.215 0.000 1.345 87 Q CB -2.866 25.940 28.738 0.113 0.000 1.570 87 Q HN 0.907 nan 8.270 nan 0.000 0.701 88 E N -0.192 120.212 120.200 0.341 0.000 2.392 88 E HA 0.416 4.766 4.350 0.000 0.000 0.259 88 E C 0.056 176.853 176.600 0.329 0.000 1.108 88 E CA -0.287 56.285 56.400 0.287 0.000 0.916 88 E CB 0.729 30.593 29.700 0.273 0.000 0.989 88 E HN 0.479 nan 8.360 nan 0.000 0.432 89 K N 1.787 122.176 120.400 -0.019 0.000 2.156 89 K HA 0.368 4.688 4.320 0.000 0.000 0.271 89 K C -1.385 174.926 176.600 -0.481 0.000 0.995 89 K CA -0.277 55.871 56.287 -0.231 0.000 0.890 89 K CB 0.510 32.876 32.500 -0.225 0.000 1.073 89 K HN 0.243 nan 8.250 nan 0.000 0.454 90 F N 0.847 120.638 119.950 -0.265 0.000 2.629 90 F HA 0.537 5.064 4.527 0.000 0.000 0.316 90 F C -0.123 175.543 175.800 -0.224 0.000 1.081 90 F CA -0.929 56.959 58.000 -0.188 0.000 0.954 90 F CB 1.843 40.739 39.000 -0.173 0.000 1.337 90 F HN 0.507 nan 8.300 nan 0.000 0.474 91 A N 1.485 124.331 122.820 0.042 0.000 2.312 91 A HA 0.810 5.130 4.320 0.000 0.000 0.328 91 A C -1.778 175.783 177.584 -0.038 0.000 1.158 91 A CA -0.546 51.478 52.037 -0.022 0.000 0.821 91 A CB 1.211 20.209 19.000 -0.004 0.000 1.170 91 A HN 0.699 nan 8.150 nan 0.000 0.490 92 L N 1.585 122.765 121.223 -0.070 0.000 2.404 92 L HA 0.544 4.884 4.340 0.000 0.000 0.272 92 L C -0.206 176.627 176.870 -0.063 0.000 0.980 92 L CA -0.203 54.580 54.840 -0.095 0.000 0.836 92 L CB 1.451 43.420 42.059 -0.150 0.000 1.238 92 L HN 0.839 nan 8.230 nan 0.000 0.408 96 Q N 0.991 120.777 119.800 -0.023 0.000 2.267 96 Q HA 0.336 4.676 4.340 0.000 0.000 0.255 96 Q C -0.383 175.619 176.000 0.003 0.000 0.923 96 Q CA -0.539 55.260 55.803 -0.007 0.000 0.925 96 Q CB 1.262 29.998 28.738 -0.003 0.000 1.195 96 Q HN 0.507 nan 8.270 nan 0.000 0.417 97 D N 0.813 121.219 120.400 0.011 0.000 2.487 97 D HA 0.313 4.953 4.640 0.000 0.000 0.243 97 D C 0.009 176.315 176.300 0.010 0.000 1.154 97 D CA 0.952 54.959 54.000 0.011 0.000 0.876 97 D CB -0.167 40.641 40.800 0.014 0.000 1.161 97 D HN 1.014 nan 8.370 nan 0.000 0.478 98 C N 1.904 121.209 119.300 0.009 0.000 3.176 98 C HA 0.331 4.791 4.460 0.000 0.000 0.343 98 C C -2.054 172.942 174.990 0.011 0.000 1.332 98 C CA -1.190 57.834 59.018 0.010 0.000 1.200 98 C CB 0.786 28.533 27.740 0.011 0.000 1.440 98 C HN 0.305 nan 8.230 nan 0.000 0.458 99 P HA -0.149 nan 4.420 nan 0.000 0.216 99 P C 1.538 178.850 177.300 0.020 0.000 1.157 99 P CA 2.295 65.403 63.100 0.014 0.000 0.880 99 P CB 0.067 31.776 31.700 0.014 0.000 0.791 100 K N -0.705 119.708 120.400 0.022 0.000 2.026 100 K HA -0.111 4.209 4.320 0.000 0.000 0.208 100 K C 2.184 178.801 176.600 0.028 0.000 1.048 100 K CA 1.556 57.861 56.287 0.029 0.000 0.929 100 K CB -0.830 31.688 32.500 0.030 0.000 0.713 100 K HN 0.034 nan 8.250 nan 0.000 0.439 101 A N 1.990 124.822 122.820 0.020 0.000 1.903 101 A HA -0.215 4.105 4.320 0.000 0.000 0.219 101 A C 2.048 179.646 177.584 0.024 0.000 1.191 101 A CA 1.537 53.586 52.037 0.019 0.000 0.638 101 A CB -0.449 18.557 19.000 0.010 0.000 0.823 101 A HN 0.208 nan 8.150 nan 0.000 0.451 102 R N -1.143 119.368 120.500 0.018 0.000 2.235 102 R HA -0.023 4.317 4.340 0.000 0.000 0.213 102 R C 2.289 178.607 176.300 0.030 0.000 1.059 102 R CA 0.993 57.102 56.100 0.015 0.000 0.997 102 R CB -0.329 29.975 30.300 0.006 0.000 0.884 102 R HN 0.641 nan 8.270 nan 0.000 0.462 103 R N 1.245 121.769 120.500 0.040 0.000 2.062 103 R HA -0.111 4.229 4.340 0.000 0.000 0.229 103 R C 2.053 178.403 176.300 0.084 0.000 1.128 103 R CA 1.371 57.505 56.100 0.056 0.000 0.960 103 R CB -0.019 30.312 30.300 0.052 0.000 0.855 103 R HN 0.189 nan 8.270 nan 0.000 0.432 104 E N -0.111 120.140 120.200 0.085 0.000 2.085 104 E HA -0.175 4.175 4.350 0.000 0.000 0.194 104 E C 1.813 178.506 176.600 0.154 0.000 0.994 104 E CA 1.581 58.059 56.400 0.130 0.000 0.801 104 E CB 0.114 29.877 29.700 0.106 0.000 0.743 104 E HN 0.195 nan 8.360 nan 0.000 0.453 105 V N 1.280 121.255 119.914 0.101 0.000 2.270 105 V HA -0.231 3.889 4.120 0.000 0.000 0.245 105 V C 2.393 178.560 176.094 0.121 0.000 1.043 105 V CA 2.037 64.386 62.300 0.081 0.000 1.014 105 V CB -0.518 31.310 31.823 0.007 0.000 0.645 105 V HN 0.323 nan 8.190 nan 0.000 0.447 106 E N -0.089 120.172 120.200 0.101 0.000 2.038 106 E HA -0.220 4.130 4.350 0.000 0.000 0.195 106 E C 2.274 178.980 176.600 0.177 0.000 1.000 106 E CA 1.633 58.116 56.400 0.139 0.000 0.803 106 E CB -0.198 29.556 29.700 0.091 0.000 0.750 106 E HN 0.505 nan 8.360 nan 0.000 0.448 107 L N -0.307 121.002 121.223 0.143 0.000 1.990 107 L HA -0.252 4.088 4.340 0.000 0.000 0.213 107 L C 2.667 179.574 176.870 0.062 0.000 1.072 107 L CA 1.773 56.698 54.840 0.142 0.000 0.755 107 L CB -0.696 41.479 42.059 0.194 0.000 0.889 107 L HN 0.326 nan 8.230 nan 0.000 0.432 108 H N -1.236 117.737 119.070 -0.162 0.000 2.421 108 H HA -0.255 4.301 4.556 0.000 0.000 0.298 108 H C 2.207 177.382 175.328 -0.255 0.000 1.087 108 H CA 1.293 56.970 56.048 -0.618 0.000 1.330 108 H CB 0.006 29.492 29.762 -0.459 0.000 1.388 108 H HN 0.461 nan 8.280 nan 0.000 0.526 109 W N 1.872 123.124 121.300 -0.081 0.000 2.355 109 W HA -0.180 4.480 4.660 0.000 0.000 0.309 109 W C 1.923 178.428 176.519 -0.023 0.000 1.206 109 W CA 0.971 58.268 57.345 -0.080 0.000 1.284 109 W CB -0.057 29.368 29.460 -0.058 0.000 1.145 109 W HN 0.213 nan 8.180 nan 0.000 0.502 110 R N 0.170 120.679 120.500 0.015 0.000 2.081 110 R HA -0.134 4.206 4.340 0.000 0.000 0.235 110 R C 2.400 178.709 176.300 0.015 0.000 1.131 110 R CA 1.587 57.664 56.100 -0.038 0.000 0.960 110 R CB -0.953 29.391 30.300 0.074 0.000 0.856 110 R HN 0.136 nan 8.270 nan 0.000 0.436 111 A N 0.458 123.297 122.820 0.031 0.000 2.067 111 A HA -0.137 4.183 4.320 0.000 0.000 0.219 111 A C 2.109 179.711 177.584 0.031 0.000 1.158 111 A CA 1.521 53.648 52.037 0.150 0.000 0.661 111 A CB -0.395 18.638 19.000 0.055 0.000 0.801 111 A HN 0.312 nan 8.150 nan 0.000 0.452 112 S N -0.733 114.884 115.700 -0.138 0.000 2.442 112 S HA -0.205 4.265 4.470 0.000 0.000 0.236 112 S C 2.041 176.486 174.600 -0.258 0.000 1.007 112 S CA 1.613 59.697 58.200 -0.193 0.000 0.965 112 S CB -0.334 62.660 63.200 -0.344 0.000 0.773 112 S HN 0.562 nan 8.310 nan 0.000 0.504 113 Q N 0.933 120.549 119.800 -0.305 0.000 2.368 113 Q HA -0.014 4.326 4.340 0.000 0.000 0.210 113 Q C 0.678 176.436 176.000 -0.404 0.000 0.982 113 Q CA 0.738 56.341 55.803 -0.333 0.000 0.884 113 Q CB -0.921 27.654 28.738 -0.271 0.000 0.933 113 Q HN 0.635 nan 8.270 nan 0.000 0.460 114 C N 0.731 119.766 119.300 -0.441 0.000 2.307 114 C HA 0.459 4.919 4.460 0.000 0.000 0.340 114 C C -1.507 173.374 174.990 -0.182 0.000 1.275 114 C CA -2.008 56.764 59.018 -0.410 0.000 1.811 114 C CB 0.602 28.106 27.740 -0.393 0.000 2.372 114 C HN 0.347 nan 8.230 nan 0.000 0.531 115 P HA -0.091 nan 4.420 nan 0.000 0.226 115 P C 0.629 177.729 177.300 -0.333 0.000 1.146 115 P CA 1.448 64.394 63.100 -0.257 0.000 0.773 115 P CB -0.211 31.297 31.700 -0.320 0.000 0.772 116 H N -1.690 117.373 119.070 -0.011 0.000 2.505 116 H HA 0.334 4.890 4.556 0.000 0.000 0.286 116 H C 0.433 175.787 175.328 0.043 0.000 1.072 116 H CA -0.115 55.941 56.048 0.013 0.000 1.141 116 H CB 0.338 30.108 29.762 0.014 0.000 1.550 116 H HN 0.199 nan 8.280 nan 0.000 0.547 117 I N 0.856 121.503 120.570 0.127 0.000 2.498 117 I HA 0.059 4.229 4.170 0.000 0.000 0.290 117 I C 0.176 176.384 176.117 0.152 0.000 1.032 117 I CA -0.918 60.493 61.300 0.184 0.000 1.073 117 I CB 3.291 41.432 38.000 0.235 0.000 1.251 117 I HN -0.210 nan 8.210 nan 0.000 0.426 118 V N 7.382 127.421 119.914 0.209 0.000 2.678 118 V HA -0.083 4.037 4.120 0.000 0.000 0.304 118 V C 0.810 177.001 176.094 0.162 0.000 1.086 118 V CA 0.594 63.005 62.300 0.185 0.000 1.246 118 V CB 0.206 32.170 31.823 0.236 0.000 0.861 118 V HN 0.723 nan 8.190 nan 0.000 0.491 119 R N 5.635 126.180 120.500 0.075 0.000 2.537 119 R HA 0.284 4.624 4.340 0.000 0.000 0.280 119 R C -0.234 176.090 176.300 0.040 0.000 1.058 119 R CA -0.364 55.754 56.100 0.031 0.000 1.057 119 R CB 0.402 30.723 30.300 0.034 0.000 0.973 119 R HN 0.765 nan 8.270 nan 0.000 0.438 120 I N 5.048 125.628 120.570 0.018 0.000 2.312 120 I HA -0.004 4.166 4.170 0.000 0.000 0.291 120 I C 1.172 177.417 176.117 0.213 0.000 1.031 120 I CA -0.330 61.022 61.300 0.087 0.000 1.293 120 I CB 1.785 39.880 38.000 0.159 0.000 1.403 120 I HN 0.561 nan 8.210 nan 0.000 0.484 121 V N 5.239 125.246 119.914 0.155 0.000 2.379 121 V HA 0.020 4.140 4.120 0.000 0.000 0.243 121 V C 0.398 176.545 176.094 0.089 0.000 1.035 121 V CA 1.424 63.813 62.300 0.149 0.000 1.035 121 V CB -0.312 31.579 31.823 0.114 0.000 0.673 121 V HN 0.741 nan 8.190 nan 0.000 0.457 122 D N -2.002 118.419 120.400 0.035 0.000 2.623 122 D HA 0.449 5.089 4.640 0.000 0.000 0.241 122 D C -1.532 174.729 176.300 -0.065 0.000 1.241 122 D CA -0.142 53.827 54.000 -0.053 0.000 0.788 122 D CB 3.198 43.991 40.800 -0.011 0.000 1.413 122 D HN -0.085 nan 8.370 nan 0.000 0.429 123 V N 1.625 121.413 119.914 -0.210 0.000 2.540 123 V HA 0.439 4.559 4.120 0.000 0.000 0.302 123 V C -1.099 174.869 176.094 -0.210 0.000 1.035 123 V CA -0.657 61.563 62.300 -0.134 0.000 0.873 123 V CB 1.329 33.035 31.823 -0.194 0.000 0.992 123 V HN 0.423 nan 8.190 nan 0.000 0.428 124 Y N 1.601 121.855 120.300 -0.076 0.000 2.409 124 Y HA 0.539 5.089 4.550 0.000 0.000 0.339 124 Y C 0.344 176.220 175.900 -0.040 0.000 1.033 124 Y CA -0.784 57.288 58.100 -0.047 0.000 1.094 124 Y CB 1.895 40.343 38.460 -0.019 0.000 1.210 124 Y HN 0.622 nan 8.280 nan 0.000 0.456 125 E N 3.285 123.547 120.200 0.103 0.000 2.149 125 E HA 0.354 4.704 4.350 0.000 0.000 0.255 125 E C -1.308 175.345 176.600 0.087 0.000 0.888 125 E CA -0.137 56.300 56.400 0.060 0.000 0.742 125 E CB 0.373 30.078 29.700 0.009 0.000 1.164 125 E HN 0.878 nan 8.360 nan 0.000 0.422 126 N N 2.410 121.168 118.700 0.097 0.000 3.100 126 N HA 0.464 5.204 4.740 0.000 0.000 0.344 126 N C -1.504 174.053 175.510 0.078 0.000 1.413 126 N CA -0.860 52.244 53.050 0.090 0.000 0.752 126 N CB 0.914 39.460 38.487 0.098 0.000 1.519 126 N HN 0.170 nan 8.380 nan 0.000 0.620 127 L N 1.793 123.060 121.223 0.072 0.000 2.353 127 L HA 0.311 4.651 4.340 0.000 0.000 0.270 127 L C -1.494 175.422 176.870 0.077 0.000 1.003 127 L CA -0.441 54.437 54.840 0.063 0.000 0.862 127 L CB -0.045 42.029 42.059 0.025 0.000 1.221 127 L HN 0.501 nan 8.230 nan 0.000 0.430 128 Y N 4.537 124.838 120.300 0.002 0.000 2.454 128 Y HA 0.499 5.049 4.550 0.000 0.000 0.345 128 Y C 1.026 176.926 175.900 0.000 0.000 0.970 128 Y CA -0.146 57.953 58.100 -0.001 0.000 1.204 128 Y CB 0.688 39.146 38.460 -0.003 0.000 1.122 128 Y HN 0.792 nan 8.280 nan 0.000 0.514 129 A N 4.295 126.851 122.820 -0.440 0.000 2.739 129 A HA -0.056 4.264 4.320 0.000 0.000 0.296 129 A C 1.636 179.171 177.584 -0.081 0.000 1.488 129 A CA 1.401 53.264 52.037 -0.290 0.000 0.746 129 A CB -2.065 16.730 19.000 -0.341 0.000 1.047 129 A HN 2.238 nan 8.150 nan 0.000 0.477 130 G N -2.872 105.898 108.800 -0.051 0.000 2.336 130 G HA2 0.231 4.191 3.960 0.000 0.000 0.233 130 G HA3 0.231 4.191 3.960 0.000 0.000 0.233 130 G C 0.742 175.654 174.900 0.021 0.000 1.053 130 G CA 1.431 46.525 45.100 -0.011 0.000 0.625 130 G HN 2.517 nan 8.290 nan 0.000 0.511 131 R N 0.955 121.488 120.500 0.054 0.000 2.459 131 R HA 0.789 5.129 4.340 0.000 0.000 0.281 131 R C 0.293 176.642 176.300 0.082 0.000 1.050 131 R CA 0.504 56.649 56.100 0.074 0.000 1.055 131 R CB 0.326 30.690 30.300 0.107 0.000 1.045 131 R HN 0.648 nan 8.270 nan 0.000 0.495 132 K N 0.875 121.309 120.400 0.057 0.000 2.234 132 K HA 0.510 4.830 4.320 0.000 0.000 0.282 132 K C -0.673 175.957 176.600 0.051 0.000 1.039 132 K CA -0.177 56.141 56.287 0.051 0.000 0.928 132 K CB 0.554 33.073 32.500 0.032 0.000 1.039 132 K HN 0.909 nan 8.250 nan 0.000 0.470 133 C N 1.991 121.324 119.300 0.055 0.000 3.239 133 C HA 0.541 5.001 4.460 0.000 0.000 0.317 133 C C -1.385 173.625 174.990 0.033 0.000 1.310 133 C CA -1.502 57.537 59.018 0.034 0.000 1.371 133 C CB 0.431 28.187 27.740 0.027 0.000 1.714 133 C HN 0.470 nan 8.230 nan 0.000 0.473 134 L N 2.380 123.612 121.223 0.015 0.000 2.264 134 L HA 0.559 4.899 4.340 0.000 0.000 0.289 134 L C -0.115 176.764 176.870 0.014 0.000 1.044 134 L CA -0.379 54.471 54.840 0.017 0.000 0.807 134 L CB 1.068 43.129 42.059 0.004 0.000 1.192 134 L HN 0.716 nan 8.230 nan 0.000 0.425 135 L N 5.526 126.776 121.223 0.045 0.000 2.276 135 L HA 0.500 4.840 4.340 0.000 0.000 0.286 135 L C -0.047 176.848 176.870 0.042 0.000 1.024 135 L CA -0.303 54.552 54.840 0.024 0.000 0.826 135 L CB 1.295 43.361 42.059 0.012 0.000 1.211 135 L HN 0.419 nan 8.230 nan 0.000 0.422 136 I N 4.049 124.615 120.570 -0.006 0.000 2.297 136 I HA 0.276 4.446 4.170 0.000 0.000 0.291 136 I C 0.361 176.452 176.117 -0.043 0.000 1.033 136 I CA -0.451 60.838 61.300 -0.018 0.000 1.253 136 I CB 1.575 39.561 38.000 -0.023 0.000 1.396 136 I HN 0.305 nan 8.210 nan 0.000 0.476 140 C N 2.999 122.175 119.300 -0.207 0.000 2.527 140 C HA 0.482 4.942 4.460 0.000 0.000 0.396 140 C C -0.088 174.858 174.990 -0.074 0.000 1.289 140 C CA -0.229 58.697 59.018 -0.153 0.000 2.047 140 C CB -0.799 26.801 27.740 -0.234 0.000 2.568 140 C HN 0.512 nan 8.230 nan 0.000 0.573 141 L N 5.719 126.924 121.223 -0.029 0.000 2.337 141 L HA 0.332 4.672 4.340 0.000 0.000 0.269 141 L C -0.050 176.829 176.870 0.015 0.000 1.018 141 L CA 0.132 54.977 54.840 0.008 0.000 0.876 141 L CB 0.920 42.995 42.059 0.027 0.000 1.236 141 L HN 0.659 nan 8.230 nan 0.000 0.436 142 D N 1.268 121.679 120.400 0.017 0.000 2.395 142 D HA 0.072 4.712 4.640 0.000 0.000 0.213 142 D C 1.840 178.166 176.300 0.044 0.000 1.110 142 D CA 0.243 54.255 54.000 0.021 0.000 0.835 142 D CB 0.838 41.641 40.800 0.004 0.000 0.965 142 D HN 0.637 nan 8.370 nan 0.000 0.505 143 G N -0.009 108.841 108.800 0.084 0.000 2.484 143 G HA2 0.303 4.263 3.960 0.000 0.000 0.218 143 G HA3 0.303 4.263 3.960 0.000 0.000 0.218 143 G C 0.940 175.925 174.900 0.142 0.000 1.130 143 G CA 0.337 45.509 45.100 0.121 0.000 0.784 143 G HN 0.509 nan 8.290 nan 0.000 0.543 144 G N -0.508 108.365 108.800 0.121 0.000 2.746 144 G HA2 -0.142 3.818 3.960 0.000 0.000 0.685 144 G HA3 -0.142 3.818 3.960 0.000 0.000 0.685 144 G C -0.306 174.666 174.900 0.119 0.000 1.350 144 G CA -0.380 44.781 45.100 0.101 0.000 0.837 144 G HN 0.450 nan 8.290 nan 0.000 0.564 145 E N -0.535 119.705 120.200 0.067 0.000 2.458 145 E HA 0.136 4.486 4.350 0.000 0.000 0.264 145 E C 1.744 178.374 176.600 0.050 0.000 1.097 145 E CA 0.113 56.521 56.400 0.013 0.000 0.973 145 E CB 0.587 30.292 29.700 0.009 0.000 0.963 145 E HN 0.775 nan 8.360 nan 0.000 0.451 146 L N 2.043 123.196 121.223 -0.117 0.000 2.042 146 L HA -0.190 4.150 4.340 0.000 0.000 0.210 146 L C 1.606 178.596 176.870 0.200 0.000 1.076 146 L CA 1.826 56.614 54.840 -0.087 0.000 0.749 146 L CB -0.318 41.528 42.059 -0.356 0.000 0.893 146 L HN 0.627 nan 8.230 nan 0.000 0.432 147 F N -1.463 118.480 119.950 -0.011 0.000 2.615 147 F HA -0.055 4.472 4.527 0.000 0.000 0.297 147 F C 2.293 178.083 175.800 -0.017 0.000 1.124 147 F CA 0.186 58.167 58.000 -0.032 0.000 1.451 147 F CB 0.006 38.994 39.000 -0.020 0.000 1.103 147 F HN 0.109 nan 8.300 nan 0.000 0.569 148 S N 0.256 116.075 115.700 0.198 0.000 2.357 148 S HA -0.170 4.300 4.470 0.000 0.000 0.221 148 S C 1.878 176.529 174.600 0.084 0.000 1.031 148 S CA 0.853 59.122 58.200 0.116 0.000 0.982 148 S CB -0.237 63.020 63.200 0.095 0.000 0.853 148 S HN 0.255 nan 8.310 nan 0.000 0.458 149 R N 0.871 121.438 120.500 0.111 0.000 2.097 149 R HA -0.101 4.239 4.340 0.000 0.000 0.236 149 R C 2.051 178.348 176.300 -0.005 0.000 1.135 149 R CA 1.592 57.721 56.100 0.048 0.000 0.934 149 R CB -0.669 29.675 30.300 0.073 0.000 0.846 149 R HN 0.265 nan 8.270 nan 0.000 0.431 150 I N 0.964 121.524 120.570 -0.018 0.000 2.118 150 I HA -0.359 3.811 4.170 0.000 0.000 0.241 150 I C 2.605 178.661 176.117 -0.101 0.000 1.070 150 I CA 1.764 62.964 61.300 -0.166 0.000 1.327 150 I CB -0.481 37.341 38.000 -0.297 0.000 1.034 150 I HN 0.376 nan 8.210 nan 0.000 0.405 151 Q N 0.540 120.311 119.800 -0.048 0.000 2.135 151 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 151 Q C 0.757 176.746 176.000 -0.018 0.000 0.981 151 Q CA 1.555 57.339 55.803 -0.032 0.000 0.856 151 Q CB -0.363 28.376 28.738 0.002 0.000 0.902 151 Q HN 0.693 nan 8.270 nan 0.000 0.425 152 D N 0.530 120.924 120.400 -0.011 0.000 2.435 152 D HA 0.318 4.958 4.640 0.000 0.000 0.230 152 D C -0.375 175.917 176.300 -0.014 0.000 1.215 152 D CA -0.089 53.906 54.000 -0.008 0.000 0.947 152 D CB 0.132 40.929 40.800 -0.004 0.000 1.048 152 D HN 0.224 nan 8.370 nan 0.000 0.512 158 F N 3.038 122.967 119.950 -0.035 0.000 2.404 158 F HA 0.548 5.076 4.527 0.000 0.000 0.358 158 F C 1.092 176.873 175.800 -0.031 0.000 1.120 158 F CA 0.282 58.267 58.000 -0.026 0.000 1.144 158 F CB 1.118 40.104 39.000 -0.022 0.000 1.133 158 F HN 0.756 nan 8.300 nan 0.000 0.495 159 T N 0.975 115.266 114.554 -0.439 0.000 2.833 159 T HA 0.211 4.561 4.350 0.000 0.000 0.292 159 T C 0.980 175.319 174.700 -0.601 0.000 1.031 159 T CA -0.086 61.776 62.100 -0.396 0.000 0.937 159 T CB 0.968 69.674 68.868 -0.269 0.000 1.256 159 T HN 0.764 nan 8.240 nan 0.000 0.551 160 E N -0.282 119.717 120.200 -0.334 0.000 2.140 160 E HA -0.011 4.339 4.350 0.000 0.000 0.191 160 E C 2.658 179.060 176.600 -0.331 0.000 0.973 160 E CA 0.509 56.767 56.400 -0.237 0.000 0.829 160 E CB -0.363 29.308 29.700 -0.048 0.000 0.781 160 E HN 0.667 nan 8.360 nan 0.000 0.466 161 R N 1.327 121.619 120.500 -0.347 0.000 2.189 161 R HA -0.105 4.235 4.340 0.000 0.000 0.223 161 R C 1.749 177.831 176.300 -0.364 0.000 1.092 161 R CA 1.581 57.445 56.100 -0.393 0.000 0.989 161 R CB -1.046 29.084 30.300 -0.282 0.000 0.876 161 R HN 0.361 nan 8.270 nan 0.000 0.457 162 E N -0.157 119.783 120.200 -0.434 0.000 2.015 162 E HA -0.042 4.308 4.350 0.000 0.000 0.191 162 E C 2.596 179.060 176.600 -0.227 0.000 0.991 162 E CA 1.033 57.203 56.400 -0.383 0.000 0.802 162 E CB -0.236 29.031 29.700 -0.722 0.000 0.759 162 E HN 0.598 nan 8.360 nan 0.000 0.447 163 A N 0.666 123.208 122.820 -0.465 0.000 1.986 163 A HA -0.261 4.059 4.320 0.000 0.000 0.220 163 A C 2.226 179.915 177.584 0.176 0.000 1.171 163 A CA 2.039 54.184 52.037 0.180 0.000 0.640 163 A CB -0.719 18.412 19.000 0.217 0.000 0.811 163 A HN 0.255 nan 8.150 nan 0.000 0.451 164 S N -0.889 114.673 115.700 -0.231 0.000 2.368 164 S HA -0.173 4.297 4.470 0.000 0.000 0.224 164 S C 1.920 176.409 174.600 -0.185 0.000 1.029 164 S CA 1.559 59.397 58.200 -0.603 0.000 0.988 164 S CB -0.325 62.057 63.200 -1.364 0.000 0.838 164 S HN 0.665 nan 8.310 nan 0.000 0.462 165 E N 0.286 120.402 120.200 -0.141 0.000 2.110 165 E HA -0.022 4.328 4.350 0.000 0.000 0.193 165 E C 0.735 177.375 176.600 0.066 0.000 0.988 165 E CA 0.695 57.075 56.400 -0.034 0.000 0.804 165 E CB -0.079 29.607 29.700 -0.024 0.000 0.745 165 E HN 0.538 nan 8.360 nan 0.000 0.458 169 S N 1.248 116.908 115.700 -0.066 0.000 2.371 169 S HA -0.013 4.457 4.470 0.000 0.000 0.224 169 S C 1.950 176.312 174.600 -0.397 0.000 1.029 169 S CA 0.964 58.957 58.200 -0.346 0.000 0.978 169 S CB -0.437 62.579 63.200 -0.307 0.000 0.833 169 S HN 0.307 nan 8.310 nan 0.000 0.466 170 I N 2.588 123.046 120.570 -0.186 0.000 2.226 170 I HA -0.100 4.070 4.170 0.000 0.000 0.245 170 I C 2.888 178.920 176.117 -0.142 0.000 1.100 170 I CA 1.309 62.510 61.300 -0.164 0.000 1.374 170 I CB -1.214 36.717 38.000 -0.116 0.000 1.057 170 I HN 0.465 nan 8.210 nan 0.000 0.413 171 G N 0.270 109.037 108.800 -0.055 0.000 2.462 171 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 171 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 171 G C 1.532 176.427 174.900 -0.009 0.000 1.121 171 G CA 0.506 45.587 45.100 -0.030 0.000 0.758 171 G HN 0.439 nan 8.290 nan 0.000 0.559 172 E N 0.242 120.423 120.200 -0.032 0.000 2.072 172 E HA 0.010 4.360 4.350 0.000 0.000 0.190 172 E C 2.928 179.575 176.600 0.079 0.000 0.982 172 E CA 0.668 57.083 56.400 0.026 0.000 0.803 172 E CB -0.096 29.606 29.700 0.004 0.000 0.755 172 E HN 0.421 nan 8.360 nan 0.000 0.453 173 A N 1.373 124.210 122.820 0.028 0.000 1.873 173 A HA -0.149 4.171 4.320 0.000 0.000 0.215 173 A C 2.076 179.691 177.584 0.052 0.000 1.186 173 A CA 0.901 53.007 52.037 0.115 0.000 0.616 173 A CB -0.342 18.714 19.000 0.093 0.000 0.823 173 A HN 0.100 nan 8.150 nan 0.000 0.442 174 I N 0.434 120.950 120.570 -0.089 0.000 2.208 174 I HA -0.278 3.892 4.170 0.000 0.000 0.245 174 I C 2.626 178.561 176.117 -0.303 0.000 1.097 174 I CA 1.985 63.135 61.300 -0.250 0.000 1.363 174 I CB -1.517 36.274 38.000 -0.348 0.000 1.051 174 I HN 0.643 nan 8.210 nan 0.000 0.413 175 Q N -0.032 119.693 119.800 -0.124 0.000 2.124 175 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 175 Q C 2.474 178.483 176.000 0.015 0.000 0.977 175 Q CA 1.640 57.415 55.803 -0.047 0.000 0.850 175 Q CB -0.399 28.376 28.738 0.061 0.000 0.901 175 Q HN 0.491 nan 8.270 nan 0.000 0.429 176 Y N 0.885 121.190 120.300 0.007 0.000 2.181 176 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 176 Y C 1.741 177.679 175.900 0.064 0.000 1.146 176 Y CA 1.616 59.745 58.100 0.048 0.000 1.164 176 Y CB -0.205 38.295 38.460 0.066 0.000 0.982 176 Y HN 0.114 nan 8.280 nan 0.000 0.515 177 L N -0.921 120.276 121.223 -0.043 0.000 1.994 177 L HA -0.294 4.046 4.340 0.000 0.000 0.208 177 L C 2.424 179.316 176.870 0.036 0.000 1.071 177 L CA 1.987 56.824 54.840 -0.005 0.000 0.745 177 L CB -0.958 41.197 42.059 0.160 0.000 0.892 177 L HN 0.343 nan 8.230 nan 0.000 0.431 178 H N -0.728 118.310 119.070 -0.053 0.000 2.456 178 H HA -0.116 4.440 4.556 0.000 0.000 0.296 178 H C 2.480 177.755 175.328 -0.087 0.000 1.079 178 H CA 1.033 57.052 56.048 -0.049 0.000 1.322 178 H CB 0.121 29.874 29.762 -0.015 0.000 1.388 178 H HN 0.442 nan 8.280 nan 0.000 0.538 179 S N 1.219 116.906 115.700 -0.022 0.000 2.461 179 S HA -0.064 4.406 4.470 0.000 0.000 0.228 179 S C 1.716 176.219 174.600 -0.162 0.000 1.005 179 S CA 0.684 58.834 58.200 -0.083 0.000 0.942 179 S CB -0.471 62.672 63.200 -0.095 0.000 0.776 179 S HN 0.570 nan 8.310 nan 0.000 0.514 180 I N -2.093 118.328 120.570 -0.248 0.000 3.891 180 I HA 0.469 4.639 4.170 0.000 0.000 0.331 180 I C -0.403 175.657 176.117 -0.095 0.000 1.406 180 I CA -0.612 60.563 61.300 -0.207 0.000 1.139 180 I CB -0.836 36.990 38.000 -0.290 0.000 1.056 180 I HN -0.056 nan 8.210 nan 0.000 0.399 181 N N 1.824 120.490 118.700 -0.058 0.000 2.783 181 N HA -0.121 4.619 4.740 0.000 0.000 0.247 181 N C -0.923 174.585 175.510 -0.002 0.000 1.089 181 N CA 0.822 53.853 53.050 -0.032 0.000 0.690 181 N CB -1.360 37.102 38.487 -0.040 0.000 0.991 181 N HN 0.599 nan 8.380 nan 0.000 0.552 182 I N -0.435 120.165 120.570 0.049 0.000 2.545 182 I HA 0.674 4.844 4.170 0.000 0.000 0.292 182 I C 0.078 176.291 176.117 0.159 0.000 1.040 182 I CA -1.016 60.342 61.300 0.096 0.000 1.068 182 I CB 2.039 40.129 38.000 0.150 0.000 1.251 182 I HN 0.140 nan 8.210 nan 0.000 0.424 183 A N 4.017 126.895 122.820 0.097 0.000 2.318 183 A HA 0.361 4.681 4.320 0.000 0.000 0.324 183 A C 0.405 178.064 177.584 0.126 0.000 1.170 183 A CA -0.411 51.693 52.037 0.111 0.000 0.810 183 A CB 0.540 19.536 19.000 -0.007 0.000 1.198 183 A HN 0.909 nan 8.150 nan 0.000 0.484 184 H N 2.322 121.416 119.070 0.040 0.000 2.403 184 H HA -0.012 4.544 4.556 0.000 0.000 0.298 184 H C 0.783 176.086 175.328 -0.042 0.000 1.059 184 H CA 1.774 57.764 56.048 -0.097 0.000 1.363 184 H CB 0.064 29.704 29.762 -0.204 0.000 1.410 184 H HN 0.921 nan 8.280 nan 0.000 0.528 185 R N -0.334 120.297 120.500 0.219 0.000 4.010 185 R HA -0.217 4.123 4.340 0.000 0.000 0.409 185 R C -0.447 175.997 176.300 0.240 0.000 1.120 185 R CA 1.366 57.559 56.100 0.154 0.000 1.244 185 R CB -1.641 28.683 30.300 0.039 0.000 1.799 185 R HN 0.368 nan 8.270 nan 0.000 0.559 186 D N 0.064 120.776 120.400 0.520 0.000 2.992 186 D HA 0.179 4.819 4.640 0.000 0.000 0.372 186 D C -0.878 175.555 176.300 0.221 0.000 1.374 186 D CA -0.170 54.071 54.000 0.402 0.000 0.769 186 D CB 0.830 41.925 40.800 0.493 0.000 1.215 186 D HN -0.030 nan 8.370 nan 0.000 0.473 187 V N 2.746 122.642 119.914 -0.030 0.000 2.470 187 V HA 0.331 4.451 4.120 0.000 0.000 0.276 187 V C 0.325 176.349 176.094 -0.117 0.000 1.040 187 V CA 0.228 62.355 62.300 -0.288 0.000 1.008 187 V CB 0.630 32.274 31.823 -0.297 0.000 0.990 187 V HN 0.299 nan 8.190 nan 0.000 0.477 188 K N 5.707 126.026 120.400 -0.135 0.000 2.568 188 K HA 0.485 4.805 4.320 0.000 0.000 0.273 188 K C -2.626 173.874 176.600 -0.165 0.000 0.951 188 K CA -1.551 54.682 56.287 -0.090 0.000 0.854 188 K CB 2.272 34.763 32.500 -0.016 0.000 1.424 188 K HN 0.172 nan 8.250 nan 0.000 0.427 189 P HA -0.250 nan 4.420 nan 0.000 0.218 189 P C 0.381 177.490 177.300 -0.318 0.000 1.154 189 P CA 1.702 64.548 63.100 -0.423 0.000 0.872 189 P CB 0.204 31.544 31.700 -0.601 0.000 0.790 190 E N -0.746 119.350 120.200 -0.175 0.000 2.409 190 E HA -0.067 4.283 4.350 0.000 0.000 0.198 190 E C 1.461 178.004 176.600 -0.095 0.000 1.024 190 E CA 0.540 56.875 56.400 -0.109 0.000 0.861 190 E CB -0.741 28.935 29.700 -0.041 0.000 0.788 190 E HN 0.300 nan 8.360 nan 0.000 0.521 191 N N -0.092 118.540 118.700 -0.112 0.000 2.270 191 N HA 0.096 4.836 4.740 0.000 0.000 0.198 191 N C -0.609 174.829 175.510 -0.119 0.000 1.117 191 N CA 0.170 53.167 53.050 -0.088 0.000 0.845 191 N CB 0.469 38.910 38.487 -0.075 0.000 0.980 191 N HN 0.152 nan 8.380 nan 0.000 0.486 192 L N 1.608 122.726 121.223 -0.175 0.000 2.277 192 L HA 0.428 4.769 4.340 0.000 0.000 0.284 192 L C -0.476 176.266 176.870 -0.213 0.000 1.028 192 L CA -0.215 54.499 54.840 -0.210 0.000 0.835 192 L CB 1.122 43.012 42.059 -0.283 0.000 1.215 192 L HN -0.224 nan 8.230 nan 0.000 0.425 193 L N 2.826 123.957 121.223 -0.153 0.000 2.346 193 L HA 0.493 4.833 4.340 0.000 0.000 0.274 193 L C -0.798 176.017 176.870 -0.092 0.000 1.007 193 L CA -0.905 53.879 54.840 -0.095 0.000 0.818 193 L CB 1.975 44.024 42.059 -0.016 0.000 1.284 193 L HN 0.326 nan 8.230 nan 0.000 0.424 194 Y N 0.480 120.782 120.300 0.003 0.000 2.299 194 Y HA 0.063 4.613 4.550 0.000 0.000 0.326 194 Y C 1.731 177.636 175.900 0.007 0.000 1.164 194 Y CA -0.046 58.062 58.100 0.013 0.000 1.234 194 Y CB 1.574 40.040 38.460 0.011 0.000 1.219 194 Y HN 0.752 nan 8.280 nan 0.000 0.497 195 T N -1.277 113.403 114.554 0.211 0.000 2.569 195 T HA -0.095 4.255 4.350 0.000 0.000 0.263 195 T C 0.774 175.514 174.700 0.066 0.000 1.074 195 T CA 1.431 63.590 62.100 0.098 0.000 1.176 195 T CB -0.635 68.276 68.868 0.072 0.000 0.863 195 T HN 0.562 nan 8.240 nan 0.000 0.410 196 S N 0.020 115.754 115.700 0.056 0.000 2.806 196 S HA 0.759 5.229 4.470 0.000 0.000 0.315 196 S C 0.822 175.414 174.600 -0.013 0.000 1.127 196 S CA -0.368 57.841 58.200 0.014 0.000 0.918 196 S CB 1.450 64.648 63.200 -0.003 0.000 1.240 196 S HN 0.648 nan 8.310 nan 0.000 0.552 197 K N -0.397 119.985 120.400 -0.031 0.000 2.374 197 K HA 0.296 4.616 4.320 0.000 0.000 0.196 197 K C 0.868 177.417 176.600 -0.085 0.000 1.023 197 K CA -0.190 56.058 56.287 -0.065 0.000 1.103 197 K CB -0.383 32.095 32.500 -0.038 0.000 0.848 197 K HN 0.601 nan 8.250 nan 0.000 0.528 198 R N 0.656 121.116 120.500 -0.067 0.000 2.861 198 R HA 0.020 4.360 4.340 0.000 0.000 0.268 198 R C -1.788 174.458 176.300 -0.090 0.000 1.027 198 R CA -0.819 55.246 56.100 -0.059 0.000 1.163 198 R CB 0.339 30.617 30.300 -0.036 0.000 1.060 198 R HN -0.011 nan 8.270 nan 0.000 0.483 199 P HA -0.009 nan 4.420 nan 0.000 0.221 199 P C 0.193 177.457 177.300 -0.061 0.000 1.150 199 P CA 1.711 64.769 63.100 -0.070 0.000 0.800 199 P CB 0.079 31.756 31.700 -0.038 0.000 0.787 200 N N -1.108 117.570 118.700 -0.036 0.000 2.380 200 N HA 0.497 5.237 4.740 0.000 0.000 0.255 200 N C 0.461 175.979 175.510 0.013 0.000 1.158 200 N CA 0.015 53.062 53.050 -0.004 0.000 0.878 200 N CB -0.317 38.173 38.487 0.005 0.000 1.138 200 N HN 0.146 nan 8.380 nan 0.000 0.509 201 A N 0.274 123.085 122.820 -0.016 0.000 2.386 201 A HA 0.633 4.953 4.320 0.000 0.000 0.248 201 A C 0.453 178.146 177.584 0.182 0.000 1.082 201 A CA -0.290 51.775 52.037 0.046 0.000 0.789 201 A CB 0.095 19.094 19.000 -0.001 0.000 1.025 201 A HN 0.877 nan 8.150 nan 0.000 0.490 202 I N 1.599 122.294 120.570 0.209 0.000 2.437 202 I HA 0.537 4.707 4.170 0.000 0.000 0.298 202 I C -0.668 175.615 176.117 0.276 0.000 0.984 202 I CA -1.020 60.429 61.300 0.248 0.000 1.214 202 I CB 1.226 39.282 38.000 0.093 0.000 1.365 202 I HN 0.627 nan 8.210 nan 0.000 0.469 203 L N 7.907 129.255 121.223 0.209 0.000 2.367 203 L HA 0.387 4.727 4.340 0.000 0.000 0.275 203 L C -0.822 176.092 176.870 0.073 0.000 1.129 203 L CA 0.507 55.284 54.840 -0.105 0.000 0.839 203 L CB 0.275 42.156 42.059 -0.296 0.000 1.133 203 L HN 0.604 nan 8.230 nan 0.000 0.453 204 K N 5.002 125.395 120.400 -0.012 0.000 2.427 204 K HA 0.423 4.743 4.320 0.000 0.000 0.252 204 K C -1.410 175.199 176.600 0.014 0.000 0.931 204 K CA -1.092 55.228 56.287 0.054 0.000 0.793 204 K CB 2.121 34.663 32.500 0.070 0.000 1.211 204 K HN 0.356 nan 8.250 nan 0.000 0.426 205 L N 2.815 124.065 121.223 0.046 0.000 2.416 205 L HA 0.226 4.566 4.340 0.000 0.000 0.272 205 L C 0.233 177.179 176.870 0.126 0.000 1.161 205 L CA 0.845 55.688 54.840 0.005 0.000 0.845 205 L CB 0.679 42.726 42.059 -0.020 0.000 1.119 205 L HN 0.903 nan 8.230 nan 0.000 0.464 206 T N 0.362 114.966 114.554 0.085 0.000 2.762 206 T HA 0.426 4.776 4.350 0.000 0.000 0.272 206 T C -0.394 174.386 174.700 0.133 0.000 0.982 206 T CA -0.767 61.435 62.100 0.171 0.000 1.013 206 T CB 0.802 69.739 68.868 0.115 0.000 1.309 206 T HN 0.603 nan 8.240 nan 0.000 0.572 207 D N -0.048 120.439 120.400 0.145 0.000 4.066 207 D HA -0.163 4.477 4.640 0.000 0.000 0.224 207 D C -0.821 175.356 176.300 -0.205 0.000 1.024 207 D CA 0.402 54.426 54.000 0.040 0.000 1.202 207 D CB -0.667 40.120 40.800 -0.021 0.000 0.747 207 D HN 0.541 nan 8.370 nan 0.000 0.377 208 F N 1.032 120.830 119.950 -0.253 0.000 2.639 208 F HA 0.302 4.829 4.527 0.000 0.000 0.300 208 F C 2.207 177.864 175.800 -0.239 0.000 1.109 208 F CA 0.170 57.967 58.000 -0.338 0.000 1.335 208 F CB 0.544 39.365 39.000 -0.299 0.000 1.014 208 F HN 0.412 nan 8.300 nan 0.000 0.537 209 G N -0.418 108.269 108.800 -0.190 0.000 2.479 209 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 209 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 209 G C 1.113 175.837 174.900 -0.295 0.000 1.115 209 G CA 0.854 45.796 45.100 -0.264 0.000 0.757 209 G HN 0.296 nan 8.290 nan 0.000 0.560 210 F N 0.771 120.625 119.950 -0.161 0.000 2.688 210 F HA 0.594 5.121 4.527 0.000 0.000 0.310 210 F C 1.476 177.180 175.800 -0.160 0.000 1.098 210 F CA -1.308 56.614 58.000 -0.130 0.000 1.228 210 F CB -0.122 38.809 39.000 -0.115 0.000 1.042 210 F HN 0.156 nan 8.300 nan 0.000 0.557 211 A N 1.232 124.010 122.820 -0.071 0.000 2.547 211 A HA 0.333 4.653 4.320 0.000 0.000 0.233 211 A C 0.325 177.937 177.584 0.047 0.000 1.067 211 A CA 0.290 52.292 52.037 -0.058 0.000 0.763 211 A CB 0.175 19.198 19.000 0.039 0.000 1.007 211 A HN 0.338 nan 8.150 nan 0.000 0.506 212 K N 0.339 120.769 120.400 0.049 0.000 2.542 212 K HA 0.354 4.674 4.320 0.000 0.000 0.259 212 K C -0.798 175.822 176.600 0.034 0.000 0.932 212 K CA -0.441 55.871 56.287 0.041 0.000 0.820 212 K CB 1.597 34.108 32.500 0.019 0.000 1.345 212 K HN 0.831 nan 8.250 nan 0.000 0.432 213 E N 1.064 121.280 120.200 0.027 0.000 2.354 213 E HA 0.103 4.453 4.350 0.000 0.000 0.269 213 E C -0.737 175.853 176.600 -0.016 0.000 1.036 213 E CA -0.265 56.143 56.400 0.014 0.000 0.876 213 E CB 0.788 30.498 29.700 0.016 0.000 1.009 213 E HN 0.529 nan 8.360 nan 0.000 0.416 214 T N 1.399 115.932 114.554 -0.035 0.000 3.390 214 T HA 0.407 4.757 4.350 0.000 0.000 0.315 214 T C -0.582 174.077 174.700 -0.069 0.000 1.799 214 T CA -0.250 61.810 62.100 -0.067 0.000 1.553 214 T CB -0.199 68.609 68.868 -0.100 0.000 1.002 214 T HN 0.501 nan 8.240 nan 0.000 0.715 228 Y N -0.161 120.083 120.300 -0.092 0.000 2.632 228 Y HA 0.080 4.630 4.550 0.000 0.000 0.301 228 Y C 0.988 176.917 175.900 0.048 0.000 1.172 228 Y CA 0.525 58.624 58.100 -0.001 0.000 1.328 228 Y CB -0.543 37.961 38.460 0.073 0.000 1.016 228 Y HN 0.451 nan 8.280 nan 0.000 0.529 229 Y N -2.156 117.866 120.300 -0.464 0.000 2.527 229 Y HA 0.447 4.997 4.550 0.000 0.000 0.247 229 Y C 0.091 175.885 175.900 -0.177 0.000 1.138 229 Y CA -1.472 56.417 58.100 -0.351 0.000 1.228 229 Y CB -0.745 37.373 38.460 -0.569 0.000 1.252 229 Y HN -0.070 nan 8.280 nan 0.000 0.531 230 V N 2.910 122.460 119.914 -0.607 0.000 2.585 230 V HA 0.574 4.694 4.120 0.000 0.000 0.296 230 V C 0.587 176.599 176.094 -0.135 0.000 1.035 230 V CA -0.149 61.932 62.300 -0.364 0.000 1.084 230 V CB 0.131 31.739 31.823 -0.357 0.000 0.953 230 V HN 0.544 nan 8.190 nan 0.000 0.483 231 A N 8.463 131.245 122.820 -0.064 0.000 2.351 231 A HA 0.604 4.924 4.320 0.000 0.000 0.257 231 A C -1.079 176.485 177.584 -0.034 0.000 1.087 231 A CA -0.968 51.054 52.037 -0.024 0.000 0.798 231 A CB 0.237 19.237 19.000 0.000 0.000 1.033 231 A HN 0.801 nan 8.150 nan 0.000 0.488 232 P HA -0.194 nan 4.420 nan 0.000 0.216 232 P C 0.556 177.837 177.300 -0.032 0.000 1.150 232 P CA 1.628 64.713 63.100 -0.024 0.000 0.837 232 P CB 0.011 31.704 31.700 -0.011 0.000 0.786 233 E N -0.703 119.484 120.200 -0.022 0.000 2.409 233 E HA -0.046 4.304 4.350 0.000 0.000 0.198 233 E C 1.716 178.298 176.600 -0.030 0.000 1.024 233 E CA 0.453 56.838 56.400 -0.025 0.000 0.861 233 E CB -0.609 29.087 29.700 -0.007 0.000 0.788 233 E HN 0.132 nan 8.360 nan 0.000 0.521 234 V N 0.378 120.271 119.914 -0.035 0.000 3.431 234 V HA 0.030 4.150 4.120 0.000 0.000 0.253 234 V C 1.450 177.515 176.094 -0.048 0.000 1.184 234 V CA 0.448 62.724 62.300 -0.039 0.000 1.104 234 V CB 0.089 31.886 31.823 -0.044 0.000 0.799 234 V HN 0.325 nan 8.190 nan 0.000 0.462 235 L N 0.646 121.837 121.223 -0.053 0.000 2.599 235 L HA 0.387 4.727 4.340 0.000 0.000 0.230 235 L C 0.803 177.643 176.870 -0.049 0.000 1.141 235 L CA 0.880 55.688 54.840 -0.054 0.000 0.877 235 L CB -0.158 41.867 42.059 -0.056 0.000 1.009 235 L HN 0.496 nan 8.230 nan 0.000 0.447 236 G N -0.488 108.283 108.800 -0.050 0.000 2.146 236 G HA2 0.133 4.093 3.960 0.000 0.000 0.261 236 G HA3 0.133 4.093 3.960 0.000 0.000 0.261 236 G C -2.451 172.409 174.900 -0.067 0.000 1.745 236 G CA -0.795 44.272 45.100 -0.054 0.000 0.905 236 G HN -0.235 nan 8.290 nan 0.000 0.746 237 P HA 0.214 nan 4.420 nan 0.000 0.201 237 P C 0.831 178.049 177.300 -0.137 0.000 1.046 237 P CA 2.406 65.453 63.100 -0.088 0.000 0.942 237 P CB -0.307 31.346 31.700 -0.078 0.000 0.733 238 E N -1.973 118.137 120.200 -0.150 0.000 7.199 238 E HA 0.134 4.484 4.350 0.000 0.000 0.263 238 E C 0.420 176.801 176.600 -0.365 0.000 1.009 238 E CA 0.996 57.273 56.400 -0.204 0.000 1.473 238 E CB -2.294 27.300 29.700 -0.176 0.000 0.927 238 E HN 0.641 nan 8.360 nan 0.000 0.276 239 K N 0.629 120.803 120.400 -0.377 0.000 3.054 239 K HA 0.670 4.990 4.320 0.000 0.000 0.348 239 K C 0.839 176.854 176.600 -0.976 0.000 1.024 239 K CA 1.546 57.449 56.287 -0.640 0.000 1.316 239 K CB 0.090 32.444 32.500 -0.243 0.000 1.328 239 K HN 1.392 nan 8.250 nan 0.000 0.534 240 Y N -0.054 120.211 120.300 -0.057 0.000 2.578 240 Y HA 0.249 4.799 4.550 0.000 0.000 0.317 240 Y C 0.628 176.486 175.900 -0.071 0.000 0.940 240 Y CA -0.939 57.124 58.100 -0.060 0.000 1.174 240 Y CB 0.744 39.176 38.460 -0.047 0.000 1.198 240 Y HN 0.596 nan 8.280 nan 0.000 0.597 241 D N 0.316 120.692 120.400 -0.040 0.000 2.305 241 D HA -0.033 4.607 4.640 0.000 0.000 0.206 241 D C 1.638 177.899 176.300 -0.066 0.000 0.974 241 D CA 0.792 54.766 54.000 -0.043 0.000 0.871 241 D CB 0.476 41.238 40.800 -0.063 0.000 0.947 241 D HN 0.389 nan 8.370 nan 0.000 0.516 242 K N 0.379 120.685 120.400 -0.158 0.000 2.097 242 K HA -0.066 4.254 4.320 0.000 0.000 0.205 242 K C 2.068 178.634 176.600 -0.056 0.000 1.050 242 K CA 0.587 56.676 56.287 -0.330 0.000 0.938 242 K CB -0.102 32.015 32.500 -0.638 0.000 0.718 242 K HN -0.085 nan 8.250 nan 0.000 0.442 243 S N 1.309 117.015 115.700 0.011 0.000 2.392 243 S HA -0.205 4.265 4.470 0.000 0.000 0.232 243 S C 2.268 176.941 174.600 0.121 0.000 1.041 243 S CA 1.779 60.038 58.200 0.098 0.000 1.026 243 S CB -0.474 62.812 63.200 0.142 0.000 0.845 243 S HN 0.578 nan 8.310 nan 0.000 0.465 244 C N 0.320 119.674 119.300 0.089 0.000 2.539 244 C HA 0.310 4.770 4.460 0.000 0.000 0.268 244 C C 0.970 176.051 174.990 0.151 0.000 1.395 244 C CA -1.071 58.017 59.018 0.115 0.000 1.757 244 C CB -1.376 26.373 27.740 0.014 0.000 1.851 244 C HN 0.318 nan 8.230 nan 0.000 0.545 248 S N 2.319 118.105 115.700 0.143 0.000 2.372 248 S HA -0.232 4.239 4.470 0.000 0.000 0.227 248 S C 1.564 176.104 174.600 -0.100 0.000 1.044 248 S CA 2.217 60.438 58.200 0.035 0.000 1.050 248 S CB -0.659 62.557 63.200 0.026 0.000 0.901 248 S HN 0.175 nan 8.310 nan 0.000 0.447 249 L N 1.542 122.680 121.223 -0.141 0.000 2.043 249 L HA -0.117 4.223 4.340 0.000 0.000 0.212 249 L C 2.489 179.275 176.870 -0.141 0.000 1.075 249 L CA 1.987 56.711 54.840 -0.193 0.000 0.752 249 L CB -1.574 40.266 42.059 -0.365 0.000 0.891 249 L HN 0.392 nan 8.230 nan 0.000 0.432 250 G N -1.357 107.315 108.800 -0.214 0.000 2.514 250 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 250 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 250 G C 1.643 176.413 174.900 -0.217 0.000 1.198 250 G CA 1.205 46.149 45.100 -0.260 0.000 0.780 250 G HN 0.289 nan 8.290 nan 0.000 0.565 251 V N 1.435 121.166 119.914 -0.305 0.000 2.392 251 V HA -0.081 4.039 4.120 0.000 0.000 0.249 251 V C 2.018 178.142 176.094 0.050 0.000 1.059 251 V CA 0.837 63.052 62.300 -0.142 0.000 1.051 251 V CB -0.495 31.280 31.823 -0.080 0.000 0.658 251 V HN 0.295 nan 8.190 nan 0.000 0.455 255 I N 2.157 122.949 120.570 0.370 0.000 2.300 255 I HA -0.338 3.832 4.170 0.000 0.000 0.252 255 I C 2.065 178.130 176.117 -0.087 0.000 1.119 255 I CA 1.857 63.229 61.300 0.119 0.000 1.384 255 I CB -0.389 37.745 38.000 0.224 0.000 1.062 255 I HN 0.363 nan 8.210 nan 0.000 0.426 256 L N 0.155 121.439 121.223 0.102 0.000 2.275 256 L HA -0.146 4.194 4.340 0.000 0.000 0.215 256 L C 2.095 178.989 176.870 0.040 0.000 1.119 256 L CA 1.068 55.977 54.840 0.115 0.000 0.790 256 L CB -0.122 42.138 42.059 0.335 0.000 0.919 256 L HN 0.356 nan 8.230 nan 0.000 0.443 257 L N -1.575 119.549 121.223 -0.165 0.000 2.590 257 L HA 0.022 4.362 4.340 0.000 0.000 0.227 257 L C 1.683 178.128 176.870 -0.709 0.000 1.099 257 L CA 0.005 54.591 54.840 -0.423 0.000 0.872 257 L CB 0.159 41.813 42.059 -0.674 0.000 1.088 257 L HN 0.437 nan 8.230 nan 0.000 0.479 258 C N -3.850 115.054 119.300 -0.659 0.000 4.095 258 C HA 0.607 5.067 4.460 0.000 0.000 0.327 258 C C 1.502 176.302 174.990 -0.316 0.000 1.811 258 C CA -0.021 58.608 59.018 -0.648 0.000 1.785 258 C CB 0.239 27.317 27.740 -1.104 0.000 3.120 258 C HN 0.597 nan 8.230 nan 0.000 0.621 259 G N 0.916 109.543 108.800 -0.288 0.000 2.179 259 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 259 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 259 G C -0.264 174.639 174.900 0.005 0.000 0.977 259 G CA 1.137 46.142 45.100 -0.159 0.000 0.641 259 G HN 1.696 nan 8.290 nan 0.000 0.533 260 Y N -1.434 118.875 120.300 0.015 0.000 2.609 260 Y HA 0.867 5.417 4.550 0.000 0.000 0.342 260 Y C -2.845 173.185 175.900 0.217 0.000 1.058 260 Y CA -2.724 55.421 58.100 0.076 0.000 1.055 260 Y CB 1.087 39.567 38.460 0.035 0.000 1.292 260 Y HN 0.086 nan 8.280 nan 0.000 0.476 261 P HA 0.255 nan 4.420 nan 0.000 0.282 261 P C -2.436 174.723 177.300 -0.234 0.000 1.259 261 P CA -1.983 61.130 63.100 0.022 0.000 0.826 261 P CB 2.392 34.142 31.700 0.084 0.000 1.064 262 P HA 0.027 nan 4.420 nan 0.000 0.219 262 P C 0.005 176.746 177.300 -0.932 0.000 1.154 262 P CA 1.005 63.348 63.100 -1.261 0.000 0.826 262 P CB 0.210 30.717 31.700 -1.989 0.000 0.795 263 F N 0.545 120.478 119.950 -0.028 0.000 2.450 263 F HA 0.453 4.980 4.527 0.000 0.000 0.332 263 F C 0.635 176.630 175.800 0.325 0.000 1.093 263 F CA -0.863 57.248 58.000 0.185 0.000 1.003 263 F CB 1.031 40.096 39.000 0.107 0.000 1.151 263 F HN -0.037 nan 8.300 nan 0.000 0.474 264 Y N -1.270 119.108 120.300 0.130 0.000 2.900 264 Y HA 0.653 5.203 4.550 0.000 0.000 0.318 264 Y C -1.184 174.737 175.900 0.034 0.000 1.457 264 Y CA -2.205 55.941 58.100 0.076 0.000 1.082 264 Y CB 0.593 39.081 38.460 0.048 0.000 1.419 264 Y HN 0.343 nan 8.280 nan 0.000 0.459 265 S N 0.880 116.557 115.700 -0.037 0.000 2.457 265 S HA 0.528 4.998 4.470 0.000 0.000 0.289 265 S C -1.071 173.335 174.600 -0.323 0.000 1.163 265 S CA -0.367 57.701 58.200 -0.220 0.000 1.078 265 S CB -0.547 62.608 63.200 -0.076 0.000 0.987 265 S HN 0.667 nan 8.310 nan 0.000 0.482 266 N N 2.095 120.522 118.700 -0.455 0.000 2.827 266 N HA 0.254 4.994 4.740 0.000 0.000 0.240 266 N C -0.124 175.235 175.510 -0.251 0.000 1.352 266 N CA -0.314 52.546 53.050 -0.317 0.000 0.760 266 N CB 0.419 38.644 38.487 -0.436 0.000 1.426 266 N HN 0.600 nan 8.380 nan 0.000 0.561 267 H N 0.776 119.812 119.070 -0.058 0.000 2.524 267 H HA 0.104 4.660 4.556 0.000 0.000 0.282 267 H C 1.736 177.048 175.328 -0.027 0.000 1.016 267 H CA 1.239 57.264 56.048 -0.039 0.000 1.270 267 H CB 0.372 30.120 29.762 -0.023 0.000 1.394 267 H HN 0.621 nan 8.280 nan 0.000 0.568 268 G N 0.459 109.306 108.800 0.079 0.000 2.559 268 G HA2 -0.054 3.906 3.960 0.000 0.000 0.216 268 G HA3 -0.054 3.906 3.960 0.000 0.000 0.216 268 G C 0.970 175.886 174.900 0.028 0.000 1.126 268 G CA -0.137 44.994 45.100 0.052 0.000 0.778 268 G HN 0.154 nan 8.290 nan 0.000 0.543 269 L N -0.626 120.599 121.223 0.004 0.000 2.474 269 L HA 0.356 4.697 4.340 0.000 0.000 0.259 269 L C 1.921 178.796 176.870 0.007 0.000 1.232 269 L CA -0.086 54.749 54.840 -0.007 0.000 0.821 269 L CB 0.949 42.979 42.059 -0.048 0.000 1.108 269 L HN 0.139 nan 8.230 nan 0.000 0.495 270 A N 0.923 123.745 122.820 0.003 0.000 1.909 270 A HA 0.232 4.552 4.320 0.000 0.000 0.209 270 A C 0.575 178.161 177.584 0.002 0.000 1.247 270 A CA 0.544 52.585 52.037 0.006 0.000 0.660 270 A CB 0.150 19.153 19.000 0.005 0.000 0.910 270 A HN 0.380 nan 8.150 nan 0.000 0.465 271 I N 0.592 121.159 120.570 -0.004 0.000 2.498 271 I HA 0.345 4.515 4.170 0.000 0.000 0.301 271 I C 0.367 176.475 176.117 -0.015 0.000 0.984 271 I CA -0.739 60.557 61.300 -0.006 0.000 1.204 271 I CB 0.854 38.851 38.000 -0.005 0.000 1.362 271 I HN 0.270 nan 8.210 nan 0.000 0.471 272 S N 5.822 121.513 115.700 -0.015 0.000 3.336 272 S HA -0.116 4.354 4.470 0.000 0.000 0.362 272 S C -1.675 172.891 174.600 -0.058 0.000 0.941 272 S CA -0.137 58.047 58.200 -0.027 0.000 1.297 272 S CB -1.079 62.112 63.200 -0.015 0.000 0.915 272 S HN 0.546 nan 8.310 nan 0.000 0.527 273 P HA -0.130 nan 4.420 nan 0.000 0.208 273 P C 1.456 178.634 177.300 -0.204 0.000 1.180 273 P CA 1.672 64.706 63.100 -0.110 0.000 0.935 273 P CB -0.321 31.387 31.700 0.012 0.000 0.785 277 T N 1.486 115.996 114.554 -0.075 0.000 2.652 277 T HA -0.126 4.224 4.350 0.000 0.000 0.267 277 T C 2.090 176.763 174.700 -0.045 0.000 1.039 277 T CA 1.657 63.720 62.100 -0.061 0.000 1.153 277 T CB -0.269 68.573 68.868 -0.043 0.000 0.863 277 T HN 0.510 nan 8.240 nan 0.000 0.428 278 R N 0.515 121.010 120.500 -0.008 0.000 2.117 278 R HA -0.064 4.276 4.340 0.000 0.000 0.243 278 R C 2.389 178.728 176.300 0.065 0.000 1.143 278 R CA 1.336 57.497 56.100 0.101 0.000 0.968 278 R CB -0.730 29.688 30.300 0.196 0.000 0.863 278 R HN 0.427 nan 8.270 nan 0.000 0.444 279 I N 0.292 120.740 120.570 -0.203 0.000 2.233 279 I HA -0.159 4.011 4.170 0.000 0.000 0.243 279 I C 1.754 177.649 176.117 -0.370 0.000 1.093 279 I CA 0.774 61.691 61.300 -0.638 0.000 1.380 279 I CB -0.156 37.445 38.000 -0.665 0.000 1.067 279 I HN 0.067 nan 8.210 nan 0.000 0.413 283 Q N 1.052 121.153 119.800 0.502 0.000 2.441 283 Q HA 0.542 4.882 4.340 0.000 0.000 0.234 283 Q C -0.464 175.746 176.000 0.351 0.000 1.078 283 Q CA -0.581 55.406 55.803 0.306 0.000 0.907 283 Q CB 0.612 29.457 28.738 0.178 0.000 1.269 283 Q HN 0.705 nan 8.270 nan 0.000 0.502 284 Y N -0.495 119.777 120.300 -0.046 0.000 2.728 284 Y HA 0.710 5.260 4.550 0.000 0.000 0.330 284 Y C -0.893 174.797 175.900 -0.350 0.000 1.234 284 Y CA -1.280 56.609 58.100 -0.352 0.000 1.070 284 Y CB 1.361 39.295 38.460 -0.876 0.000 1.300 284 Y HN 0.399 nan 8.280 nan 0.000 0.467 285 E N 0.341 120.295 120.200 -0.411 0.000 2.432 285 E HA 0.298 4.648 4.350 0.000 0.000 0.279 285 E C -2.210 174.093 176.600 -0.495 0.000 1.099 285 E CA -0.819 55.263 56.400 -0.529 0.000 0.859 285 E CB 1.353 30.914 29.700 -0.230 0.000 1.402 285 E HN 0.615 nan 8.360 nan 0.000 0.451 286 F N 1.940 121.697 119.950 -0.323 0.000 2.434 286 F HA 0.339 4.866 4.527 0.000 0.000 0.316 286 F C -1.842 173.871 175.800 -0.145 0.000 1.222 286 F CA -1.601 55.950 58.000 -0.749 0.000 1.207 286 F CB 0.544 38.872 39.000 -1.119 0.000 1.466 286 F HN 0.067 nan 8.300 nan 0.000 0.545 287 P HA -0.037 nan 4.420 nan 0.000 0.273 287 P C -0.632 176.860 177.300 0.320 0.000 1.252 287 P CA 0.052 63.308 63.100 0.261 0.000 0.809 287 P CB 0.993 32.821 31.700 0.213 0.000 1.017 288 N N -0.635 118.170 118.700 0.175 0.000 2.459 288 N HA 0.322 5.062 4.740 0.000 0.000 0.288 288 N C -1.626 173.918 175.510 0.057 0.000 1.186 288 N CA -1.339 51.780 53.050 0.114 0.000 0.917 288 N CB 0.784 39.318 38.487 0.078 0.000 1.219 288 N HN 0.351 nan 8.380 nan 0.000 0.525 289 P HA 0.136 nan 4.420 nan 0.000 0.251 289 P C 0.264 177.403 177.300 -0.269 0.000 1.223 289 P CA 0.469 63.538 63.100 -0.051 0.000 0.796 289 P CB 0.465 32.180 31.700 0.025 0.000 1.068 290 E N -0.019 119.958 120.200 -0.372 0.000 2.136 290 E HA -0.208 4.143 4.350 0.000 0.000 0.208 290 E C 0.964 177.184 176.600 -0.633 0.000 1.035 290 E CA 1.761 57.761 56.400 -0.666 0.000 0.838 290 E CB -0.946 28.588 29.700 -0.276 0.000 0.748 290 E HN 0.452 nan 8.360 nan 0.000 0.459 291 W N -0.158 121.045 121.300 -0.161 0.000 3.278 291 W HA 0.222 4.882 4.660 0.000 0.000 0.308 291 W C 2.084 178.537 176.519 -0.111 0.000 1.253 291 W CA 0.188 57.452 57.345 -0.135 0.000 1.759 291 W CB 0.076 29.493 29.460 -0.071 0.000 1.093 291 W HN -0.087 nan 8.180 nan 0.000 0.648 292 S N 0.927 116.661 115.700 0.055 0.000 2.378 292 S HA -0.284 4.186 4.470 0.000 0.000 0.229 292 S C 1.188 175.810 174.600 0.036 0.000 1.052 292 S CA 1.916 60.146 58.200 0.049 0.000 1.084 292 S CB -0.330 62.889 63.200 0.033 0.000 0.950 292 S HN 0.444 nan 8.310 nan 0.000 0.440 293 E N 0.347 120.557 120.200 0.018 0.000 2.501 293 E HA 0.182 4.532 4.350 0.000 0.000 0.201 293 E C -0.663 175.943 176.600 0.010 0.000 1.016 293 E CA -0.230 56.179 56.400 0.015 0.000 0.920 293 E CB 0.571 30.279 29.700 0.015 0.000 1.023 293 E HN 0.179 nan 8.360 nan 0.000 0.474 294 V N 2.561 122.484 119.914 0.015 0.000 2.637 294 V HA -0.009 4.111 4.120 0.000 0.000 0.296 294 V C 0.720 176.824 176.094 0.016 0.000 1.046 294 V CA -0.438 61.879 62.300 0.028 0.000 1.066 294 V CB 1.032 32.920 31.823 0.107 0.000 0.968 294 V HN 0.237 nan 8.190 nan 0.000 0.483 295 S N 2.477 118.187 115.700 0.016 0.000 2.572 295 S HA 0.109 4.579 4.470 0.000 0.000 0.279 295 S C 0.966 175.517 174.600 -0.081 0.000 1.341 295 S CA -0.081 58.114 58.200 -0.009 0.000 1.043 295 S CB 1.142 64.367 63.200 0.042 0.000 0.887 295 S HN 0.790 nan 8.310 nan 0.000 0.516 296 E N 1.381 121.533 120.200 -0.079 0.000 2.118 296 E HA -0.230 4.120 4.350 0.000 0.000 0.195 296 E C 1.858 178.389 176.600 -0.115 0.000 0.992 296 E CA 1.998 58.327 56.400 -0.118 0.000 0.804 296 E CB -0.407 29.252 29.700 -0.069 0.000 0.741 296 E HN 0.930 nan 8.360 nan 0.000 0.458 297 E N -0.493 119.672 120.200 -0.057 0.000 2.049 297 E HA -0.220 4.130 4.350 0.000 0.000 0.198 297 E C 1.930 178.430 176.600 -0.166 0.000 1.007 297 E CA 2.200 58.583 56.400 -0.028 0.000 0.809 297 E CB -0.194 29.547 29.700 0.068 0.000 0.749 297 E HN 0.193 nan 8.360 nan 0.000 0.450 298 V N 1.031 120.779 119.914 -0.278 0.000 2.261 298 V HA -0.180 3.940 4.120 0.000 0.000 0.246 298 V C 2.051 177.907 176.094 -0.396 0.000 1.047 298 V CA 2.213 64.185 62.300 -0.547 0.000 1.015 298 V CB -1.444 30.084 31.823 -0.492 0.000 0.642 298 V HN 0.549 nan 8.190 nan 0.000 0.446 302 I N 0.349 120.884 120.570 -0.058 0.000 2.315 302 I HA -0.134 4.036 4.170 0.000 0.000 0.248 302 I C 2.260 178.428 176.117 0.085 0.000 1.117 302 I CA 0.719 62.038 61.300 0.031 0.000 1.404 302 I CB -0.277 37.820 38.000 0.161 0.000 1.071 302 I HN 0.251 nan 8.210 nan 0.000 0.419 303 R N 0.697 121.298 120.500 0.168 0.000 2.120 303 R HA -0.160 4.180 4.340 0.000 0.000 0.234 303 R C 1.516 177.893 176.300 0.128 0.000 1.123 303 R CA 1.330 57.555 56.100 0.208 0.000 0.975 303 R CB -0.719 29.687 30.300 0.177 0.000 0.866 303 R HN 0.378 nan 8.270 nan 0.000 0.446 304 N N -0.108 118.642 118.700 0.084 0.000 2.398 304 N HA 0.089 4.829 4.740 0.000 0.000 0.188 304 N C 1.311 176.869 175.510 0.080 0.000 1.122 304 N CA 0.093 53.195 53.050 0.087 0.000 0.866 304 N CB 0.351 38.892 38.487 0.090 0.000 0.970 304 N HN 0.109 nan 8.380 nan 0.000 0.462 305 L N -0.747 120.496 121.223 0.033 0.000 2.388 305 L HA 0.215 4.555 4.340 0.000 0.000 0.209 305 L C 0.862 177.672 176.870 -0.100 0.000 1.061 305 L CA 0.349 55.186 54.840 -0.006 0.000 0.834 305 L CB 0.196 42.228 42.059 -0.046 0.000 1.029 305 L HN 0.129 nan 8.230 nan 0.000 0.473 306 L N 0.581 121.674 121.223 -0.217 0.000 2.715 306 L HA 0.076 4.416 4.340 0.000 0.000 0.238 306 L C 0.325 177.251 176.870 0.092 0.000 1.212 306 L CA 0.132 54.677 54.840 -0.491 0.000 1.017 306 L CB -0.381 41.225 42.059 -0.756 0.000 1.269 306 L HN 0.086 nan 8.230 nan 0.000 0.452 307 K N -0.147 120.392 120.400 0.231 0.000 2.276 307 K HA 0.117 4.437 4.320 0.000 0.000 0.283 307 K C 1.131 177.937 176.600 0.343 0.000 1.044 307 K CA -0.244 56.212 56.287 0.280 0.000 0.944 307 K CB 1.691 34.294 32.500 0.170 0.000 1.012 307 K HN -0.031 nan 8.250 nan 0.000 0.472 308 T N 1.308 116.017 114.554 0.257 0.000 2.720 308 T HA -0.173 4.177 4.350 0.000 0.000 0.268 308 T C 0.628 175.321 174.700 -0.011 0.000 1.037 308 T CA 1.393 63.540 62.100 0.079 0.000 1.144 308 T CB -0.099 68.785 68.868 0.026 0.000 0.864 308 T HN 0.469 nan 8.240 nan 0.000 0.444 309 E N 2.164 122.372 120.200 0.014 0.000 1.858 309 E HA 0.125 4.475 4.350 0.000 0.000 0.267 309 E C -1.815 174.757 176.600 -0.048 0.000 1.215 309 E CA -2.719 53.655 56.400 -0.043 0.000 0.952 309 E CB 0.601 30.282 29.700 -0.032 0.000 1.058 309 E HN 0.090 nan 8.360 nan 0.000 0.407 310 P HA -0.351 nan 4.420 nan 0.000 0.224 310 P C 1.108 178.378 177.300 -0.050 0.000 1.130 310 P CA 3.072 66.130 63.100 -0.068 0.000 0.976 310 P CB -0.291 31.312 31.700 -0.162 0.000 0.781 311 T N -3.671 110.784 114.554 -0.166 0.000 2.897 311 T HA -0.211 4.139 4.350 0.000 0.000 0.271 311 T C 1.742 176.446 174.700 0.006 0.000 1.084 311 T CA 1.232 63.285 62.100 -0.078 0.000 1.123 311 T CB -0.917 67.857 68.868 -0.157 0.000 0.865 311 T HN 0.287 nan 8.240 nan 0.000 0.496 312 Q N -0.041 119.764 119.800 0.009 0.000 2.432 312 Q HA 0.185 4.525 4.340 0.000 0.000 0.205 312 Q C 1.443 177.486 176.000 0.072 0.000 0.945 312 Q CA -0.010 55.818 55.803 0.041 0.000 0.924 312 Q CB 0.172 28.935 28.738 0.042 0.000 1.016 312 Q HN 0.538 nan 8.270 nan 0.000 0.503 316 I N 1.000 121.688 120.570 0.197 0.000 2.614 316 I HA 0.059 4.229 4.170 0.000 0.000 0.258 316 I C 2.243 178.485 176.117 0.208 0.000 1.189 316 I CA 1.831 63.230 61.300 0.165 0.000 1.462 316 I CB -0.457 37.569 38.000 0.044 0.000 1.092 316 I HN 0.888 nan 8.210 nan 0.000 0.442 317 T N -0.185 114.475 114.554 0.176 0.000 2.896 317 T HA -0.080 4.270 4.350 0.000 0.000 0.263 317 T C 1.721 176.520 174.700 0.164 0.000 1.050 317 T CA 1.240 63.432 62.100 0.153 0.000 1.140 317 T CB -0.082 68.856 68.868 0.117 0.000 0.877 317 T HN 0.405 nan 8.240 nan 0.000 0.457 318 E N 0.184 120.490 120.200 0.177 0.000 2.047 318 E HA 0.021 4.371 4.350 0.000 0.000 0.191 318 E C 0.775 177.507 176.600 0.220 0.000 0.987 318 E CA 0.311 56.813 56.400 0.171 0.000 0.799 318 E CB -0.106 29.692 29.700 0.165 0.000 0.752 318 E HN 0.417 nan 8.360 nan 0.000 0.449 322 H N 2.087 121.128 119.070 -0.048 0.000 2.897 322 H HA 0.091 4.647 4.556 0.000 0.000 0.347 322 H C -1.583 173.734 175.328 -0.018 0.000 1.068 322 H CA -0.318 55.700 56.048 -0.050 0.000 1.426 322 H CB 1.222 30.905 29.762 -0.132 0.000 1.410 322 H HN -0.017 nan 8.280 nan 0.000 0.597 323 P HA -0.139 nan 4.420 nan 0.000 0.216 323 P C 1.382 178.825 177.300 0.237 0.000 1.150 323 P CA 1.192 64.331 63.100 0.064 0.000 0.837 323 P CB -0.122 31.555 31.700 -0.039 0.000 0.786 324 W N -0.378 121.087 121.300 0.275 0.000 2.388 324 W HA -0.007 4.653 4.660 0.000 0.000 0.294 324 W C 0.936 177.436 176.519 -0.032 0.000 1.212 324 W CA 0.656 58.047 57.345 0.077 0.000 1.271 324 W CB -0.302 29.157 29.460 -0.001 0.000 1.126 324 W HN -0.212 nan 8.180 nan 0.000 0.535 328 S N 1.332 116.921 115.700 -0.184 0.000 2.889 328 S HA 0.059 4.529 4.470 0.000 0.000 0.235 328 S C 1.198 175.666 174.600 -0.220 0.000 0.978 328 S CA 1.337 59.365 58.200 -0.287 0.000 1.010 328 S CB -0.410 62.642 63.200 -0.247 0.000 0.799 328 S HN 1.245 nan 8.310 nan 0.000 0.534 329 T N -4.077 110.379 114.554 -0.163 0.000 3.672 329 T HA 0.555 4.905 4.350 0.000 0.000 0.296 329 T C 0.291 174.928 174.700 -0.105 0.000 0.979 329 T CA 0.022 62.048 62.100 -0.123 0.000 1.013 329 T CB 0.320 69.138 68.868 -0.084 0.000 1.184 329 T HN 0.247 nan 8.240 nan 0.000 0.477 330 K N -0.232 120.093 120.400 -0.124 0.000 2.618 330 K HA 0.641 4.961 4.320 0.000 0.000 0.205 330 K C 0.234 176.770 176.600 -0.106 0.000 1.445 330 K CA 0.377 56.609 56.287 -0.091 0.000 1.034 330 K CB 0.084 32.543 32.500 -0.067 0.000 1.209 330 K HN 0.767 nan 8.250 nan 0.000 0.627 331 V N 2.300 122.110 119.914 -0.173 0.000 2.583 331 V HA 0.521 4.641 4.120 0.000 0.000 0.287 331 V C -2.748 173.257 176.094 -0.148 0.000 1.051 331 V CA -1.941 60.238 62.300 -0.201 0.000 1.010 331 V CB 1.094 32.645 31.823 -0.452 0.000 0.988 331 V HN 0.298 nan 8.190 nan 0.000 0.478 332 P HA 0.164 nan 4.420 nan 0.000 0.260 332 P C 0.032 177.276 177.300 -0.092 0.000 1.172 332 P CA 0.929 63.993 63.100 -0.061 0.000 0.760 332 P CB 0.286 31.975 31.700 -0.017 0.000 0.773 333 Q N 2.177 121.922 119.800 -0.092 0.000 2.297 333 Q HA 0.143 4.484 4.340 0.000 0.000 0.265 333 Q C 0.739 176.682 176.000 -0.094 0.000 0.904 333 Q CA 0.019 55.754 55.803 -0.113 0.000 0.969 333 Q CB -0.930 27.748 28.738 -0.100 0.000 1.115 333 Q HN 0.548 nan 8.270 nan 0.000 0.433 334 T N 1.077 115.586 114.554 -0.076 0.000 2.928 334 T HA 0.329 4.679 4.350 0.000 0.000 0.305 334 T C -2.451 172.206 174.700 -0.072 0.000 1.035 334 T CA -1.308 60.759 62.100 -0.056 0.000 1.145 334 T CB 0.548 69.397 68.868 -0.030 0.000 0.963 334 T HN 0.287 nan 8.240 nan 0.000 0.545 335 P HA 0.377 nan 4.420 nan 0.000 0.275 335 P C -0.728 176.561 177.300 -0.018 0.000 1.227 335 P CA -0.341 62.728 63.100 -0.052 0.000 0.781 335 P CB 0.558 32.225 31.700 -0.054 0.000 0.906 336 L N 2.364 123.585 121.223 -0.003 0.000 2.303 336 L HA 0.400 4.740 4.340 0.000 0.000 0.266 336 L C 1.272 178.212 176.870 0.117 0.000 1.011 336 L CA -0.733 54.142 54.840 0.057 0.000 0.818 336 L CB 1.469 43.518 42.059 -0.017 0.000 1.326 336 L HN 0.533 nan 8.230 nan 0.000 0.435 337 H N -0.516 118.482 119.070 -0.119 0.000 2.524 337 H HA 0.039 4.595 4.556 0.000 0.000 0.280 337 H C 0.829 176.111 175.328 -0.076 0.000 1.018 337 H CA -0.084 55.918 56.048 -0.077 0.000 1.165 337 H CB 0.359 30.081 29.762 -0.067 0.000 1.411 337 H HN 0.715 nan 8.280 nan 0.000 0.569 338 T N 0.309 114.878 114.554 0.025 0.000 2.595 338 T HA -0.244 4.106 4.350 0.000 0.000 0.264 338 T C 2.323 176.983 174.700 -0.066 0.000 1.058 338 T CA 1.677 63.739 62.100 -0.062 0.000 1.166 338 T CB -0.295 68.544 68.868 -0.048 0.000 0.863 338 T HN 0.300 nan 8.240 nan 0.000 0.415 339 S N 0.894 116.576 115.700 -0.030 0.000 2.359 339 S HA -0.199 4.271 4.470 0.000 0.000 0.222 339 S C 2.200 176.783 174.600 -0.027 0.000 1.038 339 S CA 1.561 59.737 58.200 -0.040 0.000 1.051 339 S CB -0.244 62.953 63.200 -0.006 0.000 0.944 339 S HN 0.477 nan 8.310 nan 0.000 0.433 340 R N 0.254 120.746 120.500 -0.012 0.000 2.088 340 R HA -0.076 4.264 4.340 0.000 0.000 0.232 340 R C 2.269 178.574 176.300 0.009 0.000 1.136 340 R CA 1.768 57.864 56.100 -0.007 0.000 0.926 340 R CB -1.209 29.082 30.300 -0.015 0.000 0.837 340 R HN 0.318 nan 8.270 nan 0.000 0.429 341 V N 1.768 121.703 119.914 0.035 0.000 2.317 341 V HA -0.271 3.850 4.120 0.000 0.000 0.251 341 V C 2.384 178.490 176.094 0.021 0.000 1.065 341 V CA 1.726 64.056 62.300 0.051 0.000 1.049 341 V CB -0.604 31.284 31.823 0.108 0.000 0.651 341 V HN 0.211 nan 8.190 nan 0.000 0.450 342 L N 0.596 121.807 121.223 -0.020 0.000 2.012 342 L HA -0.201 4.139 4.340 0.000 0.000 0.210 342 L C 2.757 179.622 176.870 -0.008 0.000 1.073 342 L CA 2.738 57.553 54.840 -0.041 0.000 0.748 342 L CB -1.365 40.630 42.059 -0.107 0.000 0.891 342 L HN 0.464 nan 8.230 nan 0.000 0.431 343 K N -0.388 120.008 120.400 -0.007 0.000 2.057 343 K HA -0.117 4.203 4.320 0.000 0.000 0.207 343 K C 2.090 178.696 176.600 0.009 0.000 1.049 343 K CA 1.750 58.038 56.287 0.003 0.000 0.931 343 K CB -1.539 30.960 32.500 -0.001 0.000 0.714 343 K HN 0.544 nan 8.250 nan 0.000 0.440 344 E N 0.825 121.031 120.200 0.010 0.000 2.358 344 E HA 0.201 4.551 4.350 0.000 0.000 0.195 344 E C 0.444 177.053 176.600 0.015 0.000 1.010 344 E CA 0.633 57.040 56.400 0.011 0.000 0.856 344 E CB -0.638 29.067 29.700 0.009 0.000 0.795 344 E HN 0.723 nan 8.360 nan 0.000 0.504 345 D N 0.000 120.412 120.400 0.020 0.000 6.856 345 D HA 0.000 4.640 4.640 0.000 0.000 0.175 345 D CA 0.000 54.017 54.000 0.029 0.000 0.868 345 D CB 0.000 40.819 40.800 0.031 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683