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 1xoe_1_A DATA FIRST_RESID 84 DATA SEQUENCE DFNNLTKGLc TINSWHIYGK DNAVRIGEDS DVLVTREPYV ScDPDEcRFY DATA SEQUENCE ALSQGTTIRG KHSNGTIHDR SQYRALISWP LSSPPTVYNS RVEcIGWSST DATA SEQUENCE ScHDGKTRMS IcISGPNNNA SAVIWYNRRP VTEINTWARN ILRTQESEcV DATA SEQUENCE cHNGVcPVVF TDGSATGPAE TRIYYFKEGK ILKWEPLAGT AKHIEEcScY DATA SEQUENCE GERAEITcTc RDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPNDP DATA SEQUENCE TVGKcNDPYP GNNNNGVKGF SYLDGVNTWL GRTISIASRS GYEMLKVPNA DATA SEQUENCE LTDDKSKPTQ GQTIVLNTDW SGYSGSFMDY WAEGEcYRAc FYVELIRGRP DATA SEQUENCE KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG AKIEYFL 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 84 D HA 0.000 nan 4.640 nan 0.000 0.175 84 D C 0.000 176.307 176.300 0.012 0.000 2.045 84 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 84 D CB 0.000 40.818 40.800 0.030 0.000 0.688 85 F N 1.239 121.270 119.950 0.134 0.000 2.496 85 F HA 0.137 4.666 4.527 0.003 0.000 0.344 85 F C 1.394 177.293 175.800 0.166 0.000 1.155 85 F CA -0.078 58.020 58.000 0.163 0.000 1.302 85 F CB 0.178 39.239 39.000 0.102 0.000 1.159 85 F HN 0.157 nan 8.300 nan 0.000 0.595 86 N N 1.546 120.516 118.700 0.450 0.000 2.530 86 N HA 0.167 4.909 4.740 0.002 0.000 0.273 86 N C -1.244 174.334 175.510 0.114 0.000 1.173 86 N CA -0.137 53.089 53.050 0.292 0.000 0.967 86 N CB 0.307 38.967 38.487 0.288 0.000 1.109 86 N HN 0.475 nan 8.380 nan 0.000 0.453 87 N N 1.618 120.367 118.700 0.080 0.000 2.284 87 N HA 0.354 5.096 4.740 0.002 0.000 0.300 87 N C -1.017 174.638 175.510 0.243 0.000 1.047 87 N CA -0.493 52.583 53.050 0.042 0.000 0.821 87 N CB 1.358 39.841 38.487 -0.006 0.000 1.337 87 N HN 0.431 nan 8.380 nan 0.000 0.482 88 L N 1.871 123.359 121.223 0.443 0.000 2.382 88 L HA 0.145 4.487 4.340 0.002 0.000 0.259 88 L C 1.307 178.388 176.870 0.352 0.000 1.291 88 L CA 0.001 55.091 54.840 0.417 0.000 1.176 88 L CB -0.837 41.381 42.059 0.265 0.000 1.373 88 L HN 0.707 nan 8.230 nan 0.000 0.426 89 T N -2.783 111.932 114.554 0.267 0.000 3.060 89 T HA 0.150 4.502 4.350 0.002 0.000 0.249 89 T C 0.769 175.446 174.700 -0.039 0.000 1.079 89 T CA -0.100 62.065 62.100 0.108 0.000 1.013 89 T CB 0.218 69.129 68.868 0.073 0.000 0.975 89 T HN 0.325 nan 8.240 nan 0.000 0.518 90 K N 0.537 120.785 120.400 -0.252 0.000 2.185 90 K HA 0.673 4.994 4.320 0.002 0.000 0.240 90 K C 0.329 176.805 176.600 -0.207 0.000 0.983 90 K CA -1.061 54.945 56.287 -0.468 0.000 0.873 90 K CB 1.649 33.507 32.500 -1.071 0.000 1.118 90 K HN 0.206 nan 8.250 nan 0.000 0.441 91 G N 0.536 109.261 108.800 -0.124 0.000 2.511 91 G HA2 0.459 4.420 3.960 0.002 0.000 0.316 91 G HA3 0.459 4.420 3.960 0.002 0.000 0.316 91 G C -0.518 174.411 174.900 0.047 0.000 1.210 91 G CA -0.931 44.189 45.100 0.033 0.000 0.969 91 G HN 0.358 nan 8.290 nan 0.000 0.492 92 L N -0.059 121.225 121.223 0.102 0.000 2.426 92 L HA 0.182 4.523 4.340 0.002 0.000 0.271 92 L C 0.526 177.369 176.870 -0.044 0.000 1.169 92 L CA -0.731 54.135 54.840 0.043 0.000 0.836 92 L CB 0.637 42.715 42.059 0.031 0.000 1.112 92 L HN 0.378 nan 8.230 nan 0.000 0.465 93 c N 1.269 119.805 118.600 -0.107 0.000 2.700 93 c HA 0.095 4.667 4.570 0.002 0.000 0.397 93 c C 1.054 175.045 174.090 -0.164 0.000 1.301 93 c CA -0.526 55.720 56.329 -0.138 0.000 2.219 93 c CB 0.055 42.461 42.510 -0.174 0.000 2.699 93 c HN 0.694 nan 8.230 nan 0.000 0.669 94 T N 3.082 117.549 114.554 -0.145 0.000 2.799 94 T HA 0.206 4.558 4.350 0.002 0.000 0.296 94 T C 0.109 174.653 174.700 -0.261 0.000 0.947 94 T CA 0.359 62.377 62.100 -0.136 0.000 1.141 94 T CB -0.144 68.672 68.868 -0.087 0.000 0.891 94 T HN 0.371 nan 8.240 nan 0.000 0.533 95 I N 4.620 125.020 120.570 -0.283 0.000 2.278 95 I HA 0.158 4.329 4.170 0.002 0.000 0.296 95 I C 0.969 176.821 176.117 -0.441 0.000 1.121 95 I CA -0.359 60.579 61.300 -0.603 0.000 1.267 95 I CB 0.227 37.690 38.000 -0.895 0.000 1.447 95 I HN 0.562 nan 8.210 nan 0.000 0.509 96 N N 3.433 121.780 118.700 -0.588 0.000 2.282 96 N HA 0.074 4.816 4.740 0.002 0.000 0.185 96 N C 0.183 175.331 175.510 -0.603 0.000 1.099 96 N CA 0.199 52.846 53.050 -0.672 0.000 0.878 96 N CB 0.631 38.353 38.487 -1.275 0.000 0.993 96 N HN 0.718 nan 8.380 nan 0.000 0.481 97 S N -1.503 113.750 115.700 -0.745 0.000 2.654 97 S HA 0.470 4.942 4.470 0.002 0.000 0.267 97 S C -2.261 171.810 174.600 -0.882 0.000 1.151 97 S CA -1.060 56.819 58.200 -0.534 0.000 0.873 97 S CB 0.767 63.880 63.200 -0.145 0.000 1.181 97 S HN 0.120 nan 8.310 nan 0.000 0.489 98 W N 1.976 123.207 121.300 -0.116 0.000 2.839 98 W HA 0.640 5.301 4.660 0.002 0.000 0.334 98 W C 0.020 176.561 176.519 0.037 0.000 1.064 98 W CA -0.382 56.915 57.345 -0.079 0.000 1.236 98 W CB 1.251 30.716 29.460 0.009 0.000 1.405 98 W HN 0.894 nan 8.180 nan 0.000 0.478 99 H N 1.311 120.469 119.070 0.146 0.000 2.525 99 H HA 0.570 5.127 4.556 0.002 0.000 0.340 99 H C -0.478 174.914 175.328 0.106 0.000 1.168 99 H CA -1.113 55.013 56.048 0.130 0.000 1.247 99 H CB 1.900 31.697 29.762 0.058 0.000 1.568 99 H HN 0.456 nan 8.280 nan 0.000 0.536 100 I N 2.857 123.503 120.570 0.128 0.000 2.618 100 I HA -0.095 4.076 4.170 0.002 0.000 0.284 100 I C 0.152 176.280 176.117 0.018 0.000 1.146 100 I CA 0.144 61.359 61.300 -0.143 0.000 1.425 100 I CB -0.088 37.715 38.000 -0.329 0.000 1.383 100 I HN 0.650 nan 8.210 nan 0.000 0.562 101 Y N 6.884 127.057 120.300 -0.211 0.000 2.506 101 Y HA 0.562 5.113 4.550 0.002 0.000 0.287 101 Y C 0.797 176.688 175.900 -0.016 0.000 1.147 101 Y CA 0.684 58.747 58.100 -0.063 0.000 1.241 101 Y CB 0.280 38.702 38.460 -0.064 0.000 1.279 101 Y HN 0.539 nan 8.280 nan 0.000 0.527 102 G N 0.526 109.312 108.800 -0.023 0.000 2.702 102 G HA2 0.465 4.426 3.960 0.002 0.000 0.296 102 G HA3 0.465 4.426 3.960 0.002 0.000 0.296 102 G C -2.111 172.859 174.900 0.115 0.000 1.463 102 G CA -0.921 44.170 45.100 -0.015 0.000 0.890 102 G HN 0.029 nan 8.290 nan 0.000 0.534 103 K N 0.258 120.744 120.400 0.143 0.000 2.557 103 K HA 0.402 4.723 4.320 0.002 0.000 0.257 103 K C -0.749 176.001 176.600 0.249 0.000 0.933 103 K CA -0.577 55.818 56.287 0.180 0.000 0.820 103 K CB 1.881 34.425 32.500 0.074 0.000 1.330 103 K HN 0.521 nan 8.250 nan 0.000 0.432 104 D N 2.159 122.762 120.400 0.339 0.000 2.433 104 D HA 0.004 4.645 4.640 0.002 0.000 0.211 104 D C -0.350 176.073 176.300 0.204 0.000 1.114 104 D CA -0.074 54.112 54.000 0.311 0.000 0.837 104 D CB 0.064 41.180 40.800 0.528 0.000 0.984 104 D HN 0.613 nan 8.370 nan 0.000 0.505 105 N N 0.627 119.437 118.700 0.183 0.000 2.701 105 N HA -0.255 4.486 4.740 0.002 0.000 0.250 105 N C 1.156 176.740 175.510 0.124 0.000 1.046 105 N CA 0.725 53.865 53.050 0.150 0.000 0.733 105 N CB -0.927 37.643 38.487 0.140 0.000 0.973 105 N HN 0.479 nan 8.380 nan 0.000 0.541 106 A N 0.015 122.906 122.820 0.117 0.000 1.892 106 A HA -0.155 4.166 4.320 0.002 0.000 0.218 106 A C 2.232 179.834 177.584 0.031 0.000 1.188 106 A CA 2.069 54.137 52.037 0.051 0.000 0.631 106 A CB -0.418 18.596 19.000 0.022 0.000 0.822 106 A HN 0.225 nan 8.150 nan 0.000 0.447 107 V N -0.256 119.694 119.914 0.059 0.000 2.343 107 V HA -0.267 3.855 4.120 0.002 0.000 0.247 107 V C 2.601 178.838 176.094 0.238 0.000 1.051 107 V CA 2.239 64.588 62.300 0.082 0.000 1.036 107 V CB -0.892 30.989 31.823 0.098 0.000 0.654 107 V HN 0.516 nan 8.190 nan 0.000 0.451 108 R N -0.211 120.415 120.500 0.211 0.000 2.083 108 R HA -0.101 4.241 4.340 0.002 0.000 0.237 108 R C 2.250 178.635 176.300 0.142 0.000 1.137 108 R CA 1.812 58.039 56.100 0.211 0.000 0.951 108 R CB -0.402 29.996 30.300 0.165 0.000 0.851 108 R HN 0.450 nan 8.270 nan 0.000 0.434 109 I N -0.518 120.111 120.570 0.099 0.000 2.286 109 I HA -0.116 4.055 4.170 0.002 0.000 0.245 109 I C 2.413 178.548 176.117 0.030 0.000 1.104 109 I CA 1.284 62.614 61.300 0.050 0.000 1.397 109 I CB -0.557 37.464 38.000 0.035 0.000 1.072 109 I HN 0.307 nan 8.210 nan 0.000 0.417 110 G N 0.282 109.101 108.800 0.033 0.000 2.535 110 G HA2 -0.248 3.713 3.960 0.002 0.000 0.218 110 G HA3 -0.248 3.713 3.960 0.002 0.000 0.218 110 G C 1.536 176.478 174.900 0.070 0.000 1.122 110 G CA 0.295 45.397 45.100 0.002 0.000 0.769 110 G HN 0.315 nan 8.290 nan 0.000 0.549 111 E N 0.877 121.144 120.200 0.112 0.000 2.204 111 E HA -0.157 4.194 4.350 0.002 0.000 0.195 111 E C 0.551 177.080 176.600 -0.118 0.000 0.990 111 E CA 1.234 57.581 56.400 -0.089 0.000 0.821 111 E CB 0.022 29.550 29.700 -0.285 0.000 0.750 111 E HN 0.429 nan 8.360 nan 0.000 0.477 112 D N -0.342 120.020 120.400 -0.062 0.000 2.865 112 D HA 0.109 4.751 4.640 0.002 0.000 0.347 112 D C -1.357 174.925 176.300 -0.030 0.000 1.498 112 D CA -0.047 53.917 54.000 -0.059 0.000 0.787 112 D CB 0.212 40.965 40.800 -0.079 0.000 1.190 112 D HN 0.049 nan 8.370 nan 0.000 0.445 113 S N -1.359 114.327 115.700 -0.024 0.000 2.615 113 S HA 0.404 4.875 4.470 0.002 0.000 0.269 113 S C -1.161 173.411 174.600 -0.048 0.000 1.161 113 S CA -1.046 57.144 58.200 -0.017 0.000 0.817 113 S CB 1.282 64.474 63.200 -0.013 0.000 1.131 113 S HN -0.106 nan 8.310 nan 0.000 0.467 114 D N 1.616 121.980 120.400 -0.060 0.000 2.551 114 D HA 0.371 5.013 4.640 0.002 0.000 0.223 114 D C -0.460 175.683 176.300 -0.262 0.000 1.144 114 D CA 0.113 54.014 54.000 -0.165 0.000 1.025 114 D CB 0.310 40.975 40.800 -0.225 0.000 1.085 114 D HN 0.355 nan 8.370 nan 0.000 0.506 115 V N 2.168 121.954 119.914 -0.213 0.000 2.427 115 V HA 0.264 4.385 4.120 0.002 0.000 0.286 115 V C 0.718 176.646 176.094 -0.277 0.000 1.034 115 V CA -0.869 61.274 62.300 -0.260 0.000 0.893 115 V CB 1.797 33.494 31.823 -0.209 0.000 0.982 115 V HN 0.249 nan 8.190 nan 0.000 0.452 116 L N 4.262 125.290 121.223 -0.325 0.000 2.417 116 L HA 0.333 4.674 4.340 0.002 0.000 0.268 116 L C -0.020 176.692 176.870 -0.263 0.000 1.158 116 L CA -0.289 54.382 54.840 -0.282 0.000 0.819 116 L CB 1.062 42.944 42.059 -0.294 0.000 1.112 116 L HN 0.350 nan 8.230 nan 0.000 0.458 117 V N 1.601 121.391 119.914 -0.206 0.000 2.583 117 V HA 0.381 4.502 4.120 0.002 0.000 0.287 117 V C 0.516 176.538 176.094 -0.120 0.000 1.051 117 V CA -0.061 62.133 62.300 -0.178 0.000 1.010 117 V CB 1.052 32.801 31.823 -0.124 0.000 0.988 117 V HN 1.022 nan 8.190 nan 0.000 0.478 118 T N 3.213 117.709 114.554 -0.096 0.000 2.696 118 T HA 0.819 5.171 4.350 0.002 0.000 0.291 118 T C -0.641 174.055 174.700 -0.007 0.000 1.095 118 T CA -1.002 61.073 62.100 -0.041 0.000 1.026 118 T CB 2.548 71.391 68.868 -0.042 0.000 1.390 118 T HN 0.593 nan 8.240 nan 0.000 0.513 119 R N -0.652 119.860 120.500 0.019 0.000 2.829 119 R HA 0.332 4.673 4.340 0.002 0.000 0.283 119 R C -1.467 174.851 176.300 0.030 0.000 1.013 119 R CA -0.684 55.414 56.100 -0.003 0.000 0.848 119 R CB 0.974 31.249 30.300 -0.042 0.000 1.291 119 R HN 0.941 nan 8.270 nan 0.000 0.496 120 E N -0.021 120.171 120.200 -0.013 0.000 2.230 120 E HA -0.158 4.193 4.350 0.002 0.000 0.206 120 E C -2.516 174.212 176.600 0.214 0.000 1.309 120 E CA 0.747 57.223 56.400 0.126 0.000 0.697 120 E CB -0.998 28.802 29.700 0.168 0.000 1.146 120 E HN 0.260 nan 8.360 nan 0.000 0.363 121 P HA 0.468 nan 4.420 nan 0.000 0.284 121 P C -0.735 176.372 177.300 -0.320 0.000 1.287 121 P CA -0.431 62.638 63.100 -0.052 0.000 0.824 121 P CB 1.037 32.656 31.700 -0.135 0.000 1.180 122 Y N -3.267 116.550 120.300 -0.804 0.000 2.871 122 Y HA 0.654 5.206 4.550 0.002 0.000 0.331 122 Y C -1.739 173.655 175.900 -0.843 0.000 1.378 122 Y CA -1.332 55.997 58.100 -1.286 0.000 1.079 122 Y CB 0.041 38.115 38.460 -0.642 0.000 1.441 122 Y HN 0.105 nan 8.280 nan 0.000 0.446 123 V N 0.850 120.395 119.914 -0.615 0.000 2.823 123 V HA 0.825 4.946 4.120 0.002 0.000 0.312 123 V C -0.704 175.106 176.094 -0.474 0.000 1.072 123 V CA -0.502 61.384 62.300 -0.690 0.000 0.937 123 V CB 1.580 32.550 31.823 -1.422 0.000 1.013 123 V HN 0.858 nan 8.190 nan 0.000 0.430 124 S N 1.509 117.050 115.700 -0.266 0.000 2.533 124 S HA 0.610 5.081 4.470 0.002 0.000 0.271 124 S C -0.984 173.693 174.600 0.129 0.000 1.143 124 S CA -0.363 57.791 58.200 -0.077 0.000 0.891 124 S CB 1.315 64.264 63.200 -0.417 0.000 1.105 124 S HN 0.840 nan 8.310 nan 0.000 0.468 125 c N 2.857 121.630 118.600 0.290 0.000 2.399 125 c HA 0.797 5.368 4.570 0.002 0.000 0.348 125 c C -0.064 174.130 174.090 0.174 0.000 1.183 125 c CA -0.630 55.880 56.329 0.302 0.000 2.023 125 c CB 1.042 43.826 42.510 0.458 0.000 2.361 125 c HN 0.871 nan 8.230 nan 0.000 0.521 126 D N 0.641 120.972 120.400 -0.114 0.000 2.621 126 D HA 0.384 5.025 4.640 0.002 0.000 0.255 126 D C -1.877 173.847 176.300 -0.959 0.000 1.122 126 D CA -1.480 52.140 54.000 -0.633 0.000 1.096 126 D CB 0.543 41.141 40.800 -0.337 0.000 1.282 126 D HN 0.102 nan 8.370 nan 0.000 0.619 127 P HA -0.027 nan 4.420 nan 0.000 0.221 127 P C 0.218 177.305 177.300 -0.356 0.000 1.150 127 P CA 1.091 63.561 63.100 -1.050 0.000 0.800 127 P CB 0.245 31.384 31.700 -0.935 0.000 0.787 128 D N -1.564 118.664 120.400 -0.285 0.000 2.433 128 D HA 0.058 4.699 4.640 0.002 0.000 0.211 128 D C 0.269 176.528 176.300 -0.069 0.000 1.114 128 D CA 0.017 53.943 54.000 -0.123 0.000 0.837 128 D CB -0.073 40.663 40.800 -0.106 0.000 0.984 128 D HN 0.321 nan 8.370 nan 0.000 0.505 129 E N -1.602 118.558 120.200 -0.066 0.000 2.389 129 E HA 0.399 4.750 4.350 0.002 0.000 0.281 129 E C -1.758 174.857 176.600 0.025 0.000 1.111 129 E CA -1.009 55.380 56.400 -0.017 0.000 0.869 129 E CB 0.620 30.294 29.700 -0.042 0.000 1.259 129 E HN -0.032 nan 8.360 nan 0.000 0.434 130 c N 1.088 119.721 118.600 0.055 0.000 2.456 130 c HA 0.777 5.349 4.570 0.002 0.000 0.325 130 c C -0.273 173.820 174.090 0.006 0.000 1.217 130 c CA -0.508 55.887 56.329 0.111 0.000 1.687 130 c CB 0.834 43.500 42.510 0.260 0.000 2.270 130 c HN 0.621 nan 8.230 nan 0.000 0.499 131 R N 0.832 121.356 120.500 0.040 0.000 2.867 131 R HA 0.631 4.972 4.340 0.002 0.000 0.268 131 R C -1.390 174.871 176.300 -0.065 0.000 1.014 131 R CA -0.678 55.355 56.100 -0.113 0.000 0.946 131 R CB 1.378 31.582 30.300 -0.160 0.000 1.208 131 R HN 0.442 nan 8.270 nan 0.000 0.477 132 F N 1.002 120.494 119.950 -0.763 0.000 2.375 132 F HA 0.407 4.935 4.527 0.002 0.000 0.333 132 F C -0.124 174.861 175.800 -1.358 0.000 1.104 132 F CA -0.697 56.619 58.000 -1.140 0.000 1.149 132 F CB 0.587 38.505 39.000 -1.804 0.000 1.190 132 F HN 0.290 nan 8.300 nan 0.000 0.533 133 Y N 0.101 119.708 120.300 -1.156 0.000 2.524 133 Y HA 0.713 5.265 4.550 0.002 0.000 0.347 133 Y C -0.198 175.314 175.900 -0.646 0.000 1.005 133 Y CA -1.210 56.304 58.100 -0.976 0.000 1.025 133 Y CB 2.009 39.571 38.460 -1.498 0.000 1.275 133 Y HN 0.692 nan 8.280 nan 0.000 0.460 134 A N 1.369 124.182 122.820 -0.012 0.000 2.544 134 A HA 0.669 4.991 4.320 0.002 0.000 0.291 134 A C -2.349 175.327 177.584 0.153 0.000 1.055 134 A CA -0.860 51.269 52.037 0.153 0.000 0.651 134 A CB 0.965 20.172 19.000 0.346 0.000 1.296 134 A HN 0.645 nan 8.150 nan 0.000 0.431 135 L N 2.091 123.395 121.223 0.135 0.000 2.270 135 L HA 0.421 4.762 4.340 0.002 0.000 0.286 135 L C 0.928 177.834 176.870 0.060 0.000 1.059 135 L CA -0.334 54.570 54.840 0.106 0.000 0.839 135 L CB 1.251 43.392 42.059 0.137 0.000 1.221 135 L HN 0.782 nan 8.230 nan 0.000 0.431 136 S N 1.853 117.567 115.700 0.023 0.000 2.580 136 S HA 0.060 4.531 4.470 0.002 0.000 0.266 136 S C 0.779 175.390 174.600 0.020 0.000 1.354 136 S CA -0.143 58.045 58.200 -0.021 0.000 1.008 136 S CB 0.793 63.958 63.200 -0.059 0.000 0.898 136 S HN 0.615 nan 8.310 nan 0.000 0.555 137 Q N 1.254 121.060 119.800 0.009 0.000 2.194 137 Q HA 0.203 4.544 4.340 0.002 0.000 0.214 137 Q C 0.882 176.923 176.000 0.068 0.000 0.838 137 Q CA 0.550 56.390 55.803 0.061 0.000 0.972 137 Q CB 0.553 29.322 28.738 0.052 0.000 1.131 137 Q HN 1.138 nan 8.270 nan 0.000 0.498 138 G N 2.147 110.957 108.800 0.017 0.000 2.351 138 G HA2 -0.247 3.715 3.960 0.002 0.000 0.297 138 G HA3 -0.247 3.715 3.960 0.002 0.000 0.297 138 G C -0.019 174.842 174.900 -0.066 0.000 1.054 138 G CA 1.120 46.215 45.100 -0.009 0.000 1.123 138 G HN 0.362 nan 8.290 nan 0.000 0.512 139 T N -1.576 112.930 114.554 -0.080 0.000 2.886 139 T HA 0.627 4.978 4.350 0.002 0.000 0.341 139 T C 0.186 174.825 174.700 -0.103 0.000 1.839 139 T CA 0.909 62.963 62.100 -0.077 0.000 1.052 139 T CB 0.630 69.493 68.868 -0.009 0.000 1.715 139 T HN 1.644 nan 8.240 nan 0.000 0.504 140 T N 1.626 116.120 114.554 -0.100 0.000 2.874 140 T HA 0.517 4.868 4.350 0.002 0.000 0.281 140 T C 1.980 176.580 174.700 -0.167 0.000 0.994 140 T CA -0.907 61.106 62.100 -0.145 0.000 1.015 140 T CB 0.441 69.233 68.868 -0.127 0.000 1.028 140 T HN 0.478 nan 8.240 nan 0.000 0.523 141 I N 0.149 120.568 120.570 -0.252 0.000 2.226 141 I HA -0.076 4.096 4.170 0.002 0.000 0.245 141 I C 2.573 178.524 176.117 -0.275 0.000 1.100 141 I CA 1.261 62.294 61.300 -0.446 0.000 1.374 141 I CB -1.432 36.227 38.000 -0.569 0.000 1.057 141 I HN 0.611 nan 8.210 nan 0.000 0.413 142 R N 1.074 121.526 120.500 -0.080 0.000 2.236 142 R HA 0.127 4.468 4.340 0.002 0.000 0.208 142 R C 1.098 177.419 176.300 0.035 0.000 1.036 142 R CA 0.273 56.399 56.100 0.044 0.000 1.001 142 R CB -0.771 29.559 30.300 0.050 0.000 0.896 142 R HN 0.382 nan 8.270 nan 0.000 0.464 143 G N 0.867 109.667 108.800 -0.000 0.000 2.484 143 G HA2 -0.071 3.890 3.960 0.002 0.000 0.235 143 G HA3 -0.071 3.890 3.960 0.002 0.000 0.235 143 G C 0.524 175.443 174.900 0.031 0.000 1.282 143 G CA -0.343 44.773 45.100 0.026 0.000 0.857 143 G HN 0.136 nan 8.290 nan 0.000 0.571 144 K N 0.263 120.651 120.400 -0.021 0.000 2.280 144 K HA -0.100 4.221 4.320 0.002 0.000 0.202 144 K C 1.653 178.164 176.600 -0.148 0.000 1.047 144 K CA 1.126 57.352 56.287 -0.102 0.000 0.942 144 K CB -0.011 32.367 32.500 -0.203 0.000 0.739 144 K HN 0.694 nan 8.250 nan 0.000 0.457 145 H N -0.526 118.530 119.070 -0.023 0.000 2.556 145 H HA -0.005 4.553 4.556 0.002 0.000 0.268 145 H C 1.976 177.308 175.328 0.006 0.000 0.996 145 H CA 0.937 56.966 56.048 -0.032 0.000 1.157 145 H CB 0.194 29.912 29.762 -0.074 0.000 1.355 145 H HN 0.189 nan 8.280 nan 0.000 0.597 146 S N -0.274 115.496 115.700 0.117 0.000 2.481 146 S HA -0.153 4.319 4.470 0.002 0.000 0.231 146 S C 0.966 175.689 174.600 0.205 0.000 0.996 146 S CA -0.030 58.246 58.200 0.127 0.000 0.942 146 S CB -0.417 62.824 63.200 0.069 0.000 0.768 146 S HN 0.467 nan 8.310 nan 0.000 0.520 147 N N 0.936 119.734 118.700 0.163 0.000 2.427 147 N HA 0.368 5.109 4.740 0.002 0.000 0.269 147 N C 0.804 176.383 175.510 0.115 0.000 1.235 147 N CA 0.520 53.666 53.050 0.160 0.000 0.934 147 N CB -0.187 38.297 38.487 -0.006 0.000 1.121 147 N HN 0.483 nan 8.380 nan 0.000 0.480 148 G N 2.024 110.896 108.800 0.120 0.000 2.192 148 G HA2 -0.271 3.690 3.960 0.002 0.000 0.193 148 G HA3 -0.271 3.690 3.960 0.002 0.000 0.193 148 G C 0.707 175.568 174.900 -0.065 0.000 0.999 148 G CA 0.210 45.307 45.100 -0.005 0.000 0.659 148 G HN 0.665 nan 8.290 nan 0.000 0.503 149 T N -0.724 113.860 114.554 0.050 0.000 3.320 149 T HA 0.238 4.589 4.350 0.002 0.000 0.258 149 T C 2.075 176.776 174.700 0.002 0.000 1.176 149 T CA 0.910 63.048 62.100 0.063 0.000 1.037 149 T CB 0.051 68.983 68.868 0.107 0.000 0.958 149 T HN 0.681 nan 8.240 nan 0.000 0.545 150 I N 0.415 120.916 120.570 -0.115 0.000 2.928 150 I HA -0.006 4.166 4.170 0.002 0.000 0.266 150 I C 0.403 176.465 176.117 -0.092 0.000 1.234 150 I CA 0.216 61.440 61.300 -0.127 0.000 1.483 150 I CB -0.095 37.796 38.000 -0.181 0.000 1.097 150 I HN 0.251 nan 8.210 nan 0.000 0.455 151 H N 1.827 120.909 119.070 0.020 0.000 2.790 151 H HA 0.044 4.602 4.556 0.002 0.000 0.358 151 H C 0.408 175.723 175.328 -0.020 0.000 1.103 151 H CA 0.150 56.194 56.048 -0.007 0.000 1.426 151 H CB 0.772 30.537 29.762 0.004 0.000 1.424 151 H HN 0.262 nan 8.280 nan 0.000 0.599 152 D N 1.682 122.126 120.400 0.073 0.000 2.262 152 D HA 0.006 4.647 4.640 0.002 0.000 0.212 152 D C 0.210 176.467 176.300 -0.072 0.000 0.964 152 D CA 0.753 54.749 54.000 -0.006 0.000 0.875 152 D CB 0.802 41.571 40.800 -0.050 0.000 0.996 152 D HN 0.389 nan 8.370 nan 0.000 0.497 153 R N 0.827 121.193 120.500 -0.223 0.000 2.371 153 R HA 0.419 4.761 4.340 0.002 0.000 0.312 153 R C -0.484 175.671 176.300 -0.242 0.000 0.980 153 R CA -0.271 55.549 56.100 -0.467 0.000 0.867 153 R CB 1.801 31.377 30.300 -1.207 0.000 1.163 153 R HN -0.025 nan 8.270 nan 0.000 0.492 154 S N 1.153 116.832 115.700 -0.035 0.000 2.661 154 S HA 0.220 4.691 4.470 0.002 0.000 0.285 154 S C 0.273 174.774 174.600 -0.164 0.000 1.138 154 S CA -0.983 57.148 58.200 -0.115 0.000 0.855 154 S CB 2.012 65.183 63.200 -0.048 0.000 1.136 154 S HN 0.474 nan 8.310 nan 0.000 0.484 155 Q N -0.407 119.035 119.800 -0.596 0.000 2.415 155 Q HA 0.248 4.590 4.340 0.002 0.000 0.206 155 Q C -0.401 175.285 176.000 -0.525 0.000 0.946 155 Q CA 0.652 56.143 55.803 -0.519 0.000 0.951 155 Q CB -0.381 28.054 28.738 -0.504 0.000 1.026 155 Q HN 0.764 nan 8.270 nan 0.000 0.510 156 Y N -0.822 119.517 120.300 0.064 0.000 2.555 156 Y HA 0.306 4.857 4.550 0.002 0.000 0.259 156 Y C 0.416 176.331 175.900 0.025 0.000 1.179 156 Y CA -0.544 57.569 58.100 0.023 0.000 1.230 156 Y CB 0.298 38.758 38.460 0.001 0.000 1.146 156 Y HN -0.127 nan 8.280 nan 0.000 0.526 157 R N 1.353 121.911 120.500 0.097 0.000 2.573 157 R HA 0.835 5.177 4.340 0.002 0.000 0.272 157 R C -0.509 175.816 176.300 0.041 0.000 1.009 157 R CA -0.491 55.665 56.100 0.093 0.000 1.059 157 R CB 1.580 31.970 30.300 0.150 0.000 1.112 157 R HN 0.160 nan 8.270 nan 0.000 0.517 158 A N 1.541 124.375 122.820 0.022 0.000 2.594 158 A HA 0.307 4.628 4.320 0.002 0.000 0.296 158 A C -1.612 175.964 177.584 -0.014 0.000 1.061 158 A CA -0.768 51.254 52.037 -0.025 0.000 0.689 158 A CB 1.301 20.269 19.000 -0.053 0.000 1.280 158 A HN 0.531 nan 8.150 nan 0.000 0.406 159 L N 3.433 124.635 121.223 -0.035 0.000 2.369 159 L HA 0.659 5.001 4.340 0.002 0.000 0.279 159 L C -0.146 176.699 176.870 -0.042 0.000 1.108 159 L CA 0.175 55.019 54.840 0.006 0.000 0.852 159 L CB -0.230 41.846 42.059 0.028 0.000 1.169 159 L HN 0.578 nan 8.230 nan 0.000 0.452 160 I N 2.099 122.663 120.570 -0.011 0.000 2.797 160 I HA 0.873 5.044 4.170 0.002 0.000 0.307 160 I C -0.386 175.673 176.117 -0.097 0.000 1.033 160 I CA -0.597 60.681 61.300 -0.037 0.000 1.071 160 I CB 2.178 40.181 38.000 0.005 0.000 1.255 160 I HN 0.658 nan 8.210 nan 0.000 0.445 161 S N 2.775 118.345 115.700 -0.217 0.000 2.548 161 S HA 0.845 5.316 4.470 0.002 0.000 0.286 161 S C -1.307 173.243 174.600 -0.083 0.000 1.098 161 S CA -0.588 57.255 58.200 -0.595 0.000 0.930 161 S CB 1.448 63.888 63.200 -1.266 0.000 1.070 161 S HN 1.036 nan 8.310 nan 0.000 0.480 162 W N -0.751 120.335 121.300 -0.357 0.000 3.025 162 W HA 0.732 5.393 4.660 0.002 0.000 0.343 162 W C -3.580 172.806 176.519 -0.222 0.000 1.246 162 W CA -2.390 54.818 57.345 -0.229 0.000 1.178 162 W CB -0.345 29.016 29.460 -0.165 0.000 1.463 162 W HN 0.470 nan 8.180 nan 0.000 0.578 163 P HA -0.008 nan 4.420 nan 0.000 0.262 163 P C -0.056 177.015 177.300 -0.383 0.000 1.182 163 P CA 0.225 63.230 63.100 -0.159 0.000 0.761 163 P CB 0.408 32.070 31.700 -0.063 0.000 0.795 164 L N 4.129 125.024 121.223 -0.548 0.000 2.640 164 L HA -0.157 4.184 4.340 0.002 0.000 0.280 164 L C 0.927 177.259 176.870 -0.897 0.000 1.229 164 L CA 1.542 55.806 54.840 -0.960 0.000 0.919 164 L CB -0.614 41.080 42.059 -0.607 0.000 1.168 164 L HN 0.550 nan 8.230 nan 0.000 0.496 165 S N 0.869 115.690 115.700 -1.464 0.000 2.929 165 S HA -0.216 4.255 4.470 0.002 0.000 0.271 165 S C 0.715 175.245 174.600 -0.118 0.000 1.295 165 S CA 1.232 59.128 58.200 -0.506 0.000 1.277 165 S CB -1.124 61.908 63.200 -0.279 0.000 1.557 165 S HN 0.771 nan 8.310 nan 0.000 0.666 166 S N 2.210 117.857 115.700 -0.088 0.000 2.645 166 S HA 0.549 5.020 4.470 0.002 0.000 0.266 166 S C -2.177 172.610 174.600 0.311 0.000 1.258 166 S CA -0.942 57.323 58.200 0.109 0.000 0.990 166 S CB 0.976 64.247 63.200 0.118 0.000 0.967 166 S HN 0.309 nan 8.310 nan 0.000 0.556 167 P HA 0.351 nan 4.420 nan 0.000 0.285 167 P C -2.921 174.012 177.300 -0.612 0.000 1.269 167 P CA -2.464 60.596 63.100 -0.067 0.000 0.844 167 P CB 0.555 32.216 31.700 -0.065 0.000 1.094 168 P HA 0.052 nan 4.420 nan 0.000 0.260 168 P C 0.179 177.045 177.300 -0.723 0.000 1.651 168 P CA 0.373 62.581 63.100 -1.486 0.000 1.139 168 P CB -0.646 29.955 31.700 -1.830 0.000 1.756 169 T N -1.194 113.045 114.554 -0.526 0.000 2.902 169 T HA 0.219 4.570 4.350 0.002 0.000 0.280 169 T C 1.453 175.891 174.700 -0.436 0.000 0.992 169 T CA -0.690 61.161 62.100 -0.415 0.000 1.015 169 T CB 0.760 69.450 68.868 -0.297 0.000 1.044 169 T HN -0.055 nan 8.240 nan 0.000 0.520 170 V N 0.908 120.465 119.914 -0.595 0.000 2.343 170 V HA -0.134 3.987 4.120 0.002 0.000 0.247 170 V C 2.096 177.939 176.094 -0.417 0.000 1.051 170 V CA 1.627 63.581 62.300 -0.577 0.000 1.036 170 V CB -1.146 30.197 31.823 -0.800 0.000 0.654 170 V HN 0.913 nan 8.190 nan 0.000 0.451 171 Y N 0.008 120.252 120.300 -0.094 0.000 2.519 171 Y HA 0.139 4.690 4.550 0.002 0.000 0.287 171 Y C 1.995 177.855 175.900 -0.068 0.000 1.128 171 Y CA 0.086 58.142 58.100 -0.073 0.000 1.282 171 Y CB -0.514 37.908 38.460 -0.062 0.000 1.027 171 Y HN 0.349 nan 8.280 nan 0.000 0.551 172 N N -1.134 117.564 118.700 -0.002 0.000 2.159 172 N HA 0.083 4.824 4.740 0.002 0.000 0.217 172 N C -0.241 175.257 175.510 -0.021 0.000 1.223 172 N CA 0.138 53.187 53.050 -0.002 0.000 0.896 172 N CB 0.575 39.063 38.487 0.001 0.000 1.064 172 N HN -0.030 nan 8.380 nan 0.000 0.518 173 S N 1.221 116.871 115.700 -0.084 0.000 2.489 173 S HA 0.251 4.722 4.470 0.002 0.000 0.277 173 S C 0.313 174.880 174.600 -0.055 0.000 1.230 173 S CA -0.444 57.715 58.200 -0.069 0.000 1.053 173 S CB 1.741 64.830 63.200 -0.185 0.000 0.955 173 S HN 0.207 nan 8.310 nan 0.000 0.488 174 R N 2.748 123.221 120.500 -0.045 0.000 2.346 174 R HA 0.458 4.800 4.340 0.002 0.000 0.311 174 R C -1.236 175.000 176.300 -0.105 0.000 0.983 174 R CA -0.497 55.558 56.100 -0.076 0.000 0.880 174 R CB 0.655 30.904 30.300 -0.085 0.000 1.100 174 R HN 0.442 nan 8.270 nan 0.000 0.453 175 V N 5.456 125.302 119.914 -0.112 0.000 2.408 175 V HA 0.066 4.187 4.120 0.002 0.000 0.267 175 V C 0.812 176.778 176.094 -0.212 0.000 1.047 175 V CA -0.139 62.073 62.300 -0.147 0.000 0.937 175 V CB 1.341 33.082 31.823 -0.136 0.000 0.999 175 V HN 0.896 nan 8.190 nan 0.000 0.472 176 E N 2.886 122.944 120.200 -0.237 0.000 2.086 176 E HA 0.057 4.408 4.350 0.002 0.000 0.190 176 E C 0.518 176.738 176.600 -0.633 0.000 0.975 176 E CA 1.037 57.250 56.400 -0.312 0.000 0.813 176 E CB 0.351 29.955 29.700 -0.161 0.000 0.768 176 E HN 0.908 nan 8.360 nan 0.000 0.457 177 c N -0.946 117.335 118.600 -0.532 0.000 3.197 177 c HA 0.452 5.024 4.570 0.002 0.000 0.343 177 c C -0.767 173.136 174.090 -0.312 0.000 1.291 177 c CA -1.473 54.452 56.329 -0.672 0.000 1.191 177 c CB 0.371 42.292 42.510 -0.982 0.000 1.444 177 c HN 0.029 nan 8.230 nan 0.000 0.468 178 I N 2.604 123.047 120.570 -0.212 0.000 2.441 178 I HA 0.730 4.901 4.170 0.002 0.000 0.287 178 I C 0.968 177.003 176.117 -0.137 0.000 1.049 178 I CA 1.481 62.712 61.300 -0.116 0.000 1.381 178 I CB 0.342 38.309 38.000 -0.054 0.000 1.409 178 I HN 1.486 nan 8.210 nan 0.000 0.523 179 G N 6.617 115.330 108.800 -0.145 0.000 2.356 179 G HA2 0.105 4.067 3.960 0.002 0.000 0.300 179 G HA3 0.105 4.067 3.960 0.002 0.000 0.300 179 G C -0.988 173.821 174.900 -0.153 0.000 1.331 179 G CA -0.608 44.316 45.100 -0.293 0.000 0.905 179 G HN 0.668 nan 8.290 nan 0.000 0.587 180 W N -0.030 121.271 121.300 0.002 0.000 2.599 180 W HA 0.650 5.312 4.660 0.003 0.000 0.396 180 W C -0.053 176.486 176.519 0.033 0.000 0.944 180 W CA -0.098 57.255 57.345 0.013 0.000 2.042 180 W CB 0.378 29.836 29.460 -0.003 0.000 1.184 180 W HN 0.953 nan 8.180 nan 0.000 0.604 181 S N 1.797 117.597 115.700 0.166 0.000 2.563 181 S HA 0.530 5.002 4.470 0.002 0.000 0.279 181 S C -0.721 173.898 174.600 0.032 0.000 1.155 181 S CA 0.072 58.383 58.200 0.185 0.000 0.928 181 S CB 1.281 64.646 63.200 0.275 0.000 1.107 181 S HN 0.313 nan 8.310 nan 0.000 0.462 182 S N 2.243 117.973 115.700 0.051 0.000 2.643 182 S HA 0.886 5.357 4.470 0.002 0.000 0.270 182 S C -0.794 173.766 174.600 -0.068 0.000 1.166 182 S CA -0.342 57.863 58.200 0.009 0.000 0.815 182 S CB 1.591 64.846 63.200 0.092 0.000 1.139 182 S HN 1.090 nan 8.310 nan 0.000 0.472 183 T N -0.270 114.239 114.554 -0.076 0.000 2.840 183 T HA 0.755 5.107 4.350 0.002 0.000 0.317 183 T C -1.777 172.905 174.700 -0.030 0.000 1.401 183 T CA 0.018 62.014 62.100 -0.173 0.000 1.028 183 T CB 1.471 70.196 68.868 -0.240 0.000 1.317 183 T HN 1.553 nan 8.240 nan 0.000 0.495 184 S N 0.665 116.354 115.700 -0.018 0.000 2.542 184 S HA 0.731 5.203 4.470 0.002 0.000 0.276 184 S C -1.319 173.292 174.600 0.019 0.000 1.148 184 S CA -0.268 57.951 58.200 0.033 0.000 0.886 184 S CB 0.200 63.449 63.200 0.082 0.000 1.109 184 S HN 1.532 nan 8.310 nan 0.000 0.458 185 c N 2.825 121.467 118.600 0.070 0.000 3.307 185 c HA 0.708 5.279 4.570 0.002 0.000 0.333 185 c C -1.133 173.087 174.090 0.218 0.000 1.291 185 c CA -0.866 55.553 56.329 0.151 0.000 1.273 185 c CB 0.909 43.504 42.510 0.142 0.000 1.580 185 c HN 1.007 nan 8.230 nan 0.000 0.481 186 H N 1.429 120.634 119.070 0.225 0.000 2.458 186 H HA 0.398 4.956 4.556 0.002 0.000 0.330 186 H C -0.114 175.432 175.328 0.363 0.000 1.111 186 H CA 0.500 56.670 56.048 0.204 0.000 1.245 186 H CB 1.997 31.775 29.762 0.027 0.000 1.456 186 H HN 0.950 nan 8.280 nan 0.000 0.488 187 D N 1.912 122.581 120.400 0.448 0.000 2.340 187 D HA 0.144 4.786 4.640 0.002 0.000 0.217 187 D C 1.423 178.162 176.300 0.733 0.000 1.081 187 D CA 0.513 54.838 54.000 0.543 0.000 0.842 187 D CB 0.430 41.505 40.800 0.459 0.000 0.934 187 D HN 0.846 nan 8.370 nan 0.000 0.511 188 G N 0.288 109.643 108.800 0.924 0.000 2.284 188 G HA2 -0.311 3.650 3.960 0.002 0.000 0.216 188 G HA3 -0.311 3.650 3.960 0.002 0.000 0.216 188 G C 1.182 176.349 174.900 0.445 0.000 1.009 188 G CA 0.240 45.742 45.100 0.668 0.000 0.625 188 G HN 0.393 nan 8.290 nan 0.000 0.501 189 K N -0.771 119.858 120.400 0.383 0.000 2.240 189 K HA 0.390 4.711 4.320 0.002 0.000 0.202 189 K C 0.991 177.604 176.600 0.022 0.000 1.053 189 K CA 1.225 57.600 56.287 0.146 0.000 0.973 189 K CB 0.643 33.139 32.500 -0.007 0.000 0.924 189 K HN 0.300 nan 8.250 nan 0.000 0.477 190 T N -0.628 113.699 114.554 -0.379 0.000 2.671 190 T HA 0.320 4.672 4.350 0.002 0.000 0.300 190 T C -1.792 172.232 174.700 -1.126 0.000 1.238 190 T CA -0.765 60.862 62.100 -0.788 0.000 1.020 190 T CB 1.654 70.172 68.868 -0.584 0.000 1.503 190 T HN 0.054 nan 8.240 nan 0.000 0.497 191 R N 1.528 121.600 120.500 -0.713 0.000 2.460 191 R HA 0.688 5.029 4.340 0.002 0.000 0.303 191 R C -0.634 175.579 176.300 -0.146 0.000 0.968 191 R CA -0.674 55.222 56.100 -0.341 0.000 0.889 191 R CB 1.292 31.533 30.300 -0.097 0.000 1.123 191 R HN 0.706 nan 8.270 nan 0.000 0.455 192 M N 2.967 122.606 119.600 0.065 0.000 2.268 192 M HA 0.375 4.857 4.480 0.002 0.000 0.344 192 M C -1.436 174.924 176.300 0.099 0.000 1.106 192 M CA -0.131 55.279 55.300 0.184 0.000 1.010 192 M CB 1.869 34.607 32.600 0.231 0.000 1.649 192 M HN 0.556 nan 8.290 nan 0.000 0.443 193 S N 5.128 120.899 115.700 0.118 0.000 2.536 193 S HA 0.730 5.201 4.470 0.002 0.000 0.287 193 S C -1.037 173.607 174.600 0.073 0.000 1.101 193 S CA -0.689 57.556 58.200 0.074 0.000 0.950 193 S CB 1.664 64.891 63.200 0.045 0.000 1.056 193 S HN 0.721 nan 8.310 nan 0.000 0.481 194 I N 1.795 122.372 120.570 0.012 0.000 2.466 194 I HA 0.486 4.658 4.170 0.002 0.000 0.289 194 I C -0.947 175.168 176.117 -0.002 0.000 1.026 194 I CA -0.461 60.849 61.300 0.017 0.000 1.078 194 I CB 1.703 39.671 38.000 -0.054 0.000 1.249 194 I HN 0.482 nan 8.210 nan 0.000 0.429 195 c N 6.606 125.209 118.600 0.005 0.000 2.563 195 c HA 0.662 5.234 4.570 0.002 0.000 0.314 195 c C -0.120 173.885 174.090 -0.142 0.000 1.199 195 c CA -0.586 55.694 56.329 -0.082 0.000 1.564 195 c CB 1.595 44.033 42.510 -0.120 0.000 2.173 195 c HN 0.555 nan 8.230 nan 0.000 0.485 196 I N 2.949 123.323 120.570 -0.327 0.000 2.509 196 I HA 0.623 4.794 4.170 0.002 0.000 0.293 196 I C 0.193 175.631 176.117 -1.131 0.000 1.020 196 I CA 0.303 61.272 61.300 -0.551 0.000 1.088 196 I CB 1.891 39.579 38.000 -0.519 0.000 1.267 196 I HN 0.837 nan 8.210 nan 0.000 0.430 197 S N 3.544 118.715 115.700 -0.882 0.000 2.720 197 S HA 1.018 5.489 4.470 0.002 0.000 0.287 197 S C -0.343 174.122 174.600 -0.225 0.000 1.168 197 S CA -0.277 57.396 58.200 -0.879 0.000 0.832 197 S CB 2.092 65.041 63.200 -0.417 0.000 1.166 197 S HN 1.406 nan 8.310 nan 0.000 0.493 198 G N 0.261 109.158 108.800 0.163 0.000 2.462 198 G HA2 0.201 4.162 3.960 0.002 0.000 0.685 198 G HA3 0.201 4.162 3.960 0.002 0.000 0.685 198 G C -3.419 171.672 174.900 0.319 0.000 1.295 198 G CA -0.400 44.821 45.100 0.201 0.000 0.941 198 G HN 0.794 nan 8.290 nan 0.000 0.554 199 P HA 0.242 nan 4.420 nan 0.000 0.274 199 P C 0.565 177.907 177.300 0.070 0.000 1.246 199 P CA -0.351 62.793 63.100 0.073 0.000 0.795 199 P CB 0.633 32.349 31.700 0.027 0.000 1.006 200 N N 1.183 119.870 118.700 -0.022 0.000 2.094 200 N HA -0.177 4.565 4.740 0.002 0.000 0.191 200 N C 1.147 176.648 175.510 -0.016 0.000 1.023 200 N CA 1.561 54.582 53.050 -0.049 0.000 0.857 200 N CB -0.924 37.505 38.487 -0.097 0.000 1.013 200 N HN 0.570 nan 8.380 nan 0.000 0.426 201 N N -0.579 118.112 118.700 -0.015 0.000 2.362 201 N HA 0.028 4.770 4.740 0.002 0.000 0.204 201 N C -0.408 175.097 175.510 -0.010 0.000 1.166 201 N CA 0.158 53.197 53.050 -0.018 0.000 0.831 201 N CB -0.129 38.347 38.487 -0.018 0.000 1.008 201 N HN 0.035 nan 8.380 nan 0.000 0.472 202 N N -0.786 117.919 118.700 0.009 0.000 2.471 202 N HA 0.228 4.969 4.740 0.002 0.000 0.253 202 N C -1.158 174.364 175.510 0.020 0.000 1.451 202 N CA -0.083 52.970 53.050 0.005 0.000 1.068 202 N CB 0.420 38.912 38.487 0.007 0.000 1.396 202 N HN 0.345 nan 8.380 nan 0.000 0.524 203 A N 0.389 123.234 122.820 0.042 0.000 2.327 203 A HA 0.683 5.005 4.320 0.002 0.000 0.255 203 A C 0.338 177.886 177.584 -0.060 0.000 1.099 203 A CA 0.249 52.315 52.037 0.048 0.000 0.801 203 A CB 0.278 19.382 19.000 0.173 0.000 1.062 203 A HN 0.554 nan 8.150 nan 0.000 0.496 204 S N -0.894 114.738 115.700 -0.113 0.000 2.536 204 S HA 0.728 5.200 4.470 0.002 0.000 0.271 204 S C -0.630 173.886 174.600 -0.140 0.000 1.134 204 S CA -0.104 58.027 58.200 -0.114 0.000 0.897 204 S CB 1.397 64.554 63.200 -0.071 0.000 1.094 204 S HN 1.969 nan 8.310 nan 0.000 0.473 205 A N 1.910 124.666 122.820 -0.107 0.000 2.305 205 A HA 0.798 5.119 4.320 0.002 0.000 0.322 205 A C -0.639 176.939 177.584 -0.010 0.000 1.187 205 A CA -0.808 51.199 52.037 -0.051 0.000 0.825 205 A CB 0.930 19.936 19.000 0.009 0.000 1.164 205 A HN 1.147 nan 8.150 nan 0.000 0.498 206 V N 3.556 123.501 119.914 0.052 0.000 2.407 206 V HA 0.313 4.434 4.120 0.002 0.000 0.291 206 V C -0.819 175.387 176.094 0.186 0.000 1.018 206 V CA -0.217 62.142 62.300 0.099 0.000 0.842 206 V CB 1.153 33.099 31.823 0.205 0.000 0.996 206 V HN 0.710 nan 8.190 nan 0.000 0.426 207 I N 4.789 125.399 120.570 0.066 0.000 2.304 207 I HA 0.378 4.549 4.170 0.002 0.000 0.291 207 I C -0.430 175.735 176.117 0.080 0.000 1.018 207 I CA 0.130 61.457 61.300 0.044 0.000 1.260 207 I CB 0.716 38.628 38.000 -0.146 0.000 1.390 207 I HN 0.504 nan 8.210 nan 0.000 0.475 208 W N 6.770 128.054 121.300 -0.027 0.000 2.512 208 W HA 0.535 5.196 4.660 0.002 0.000 0.335 208 W C -0.654 175.923 176.519 0.096 0.000 1.088 208 W CA -0.543 56.818 57.345 0.026 0.000 1.236 208 W CB 0.763 30.227 29.460 0.006 0.000 1.307 208 W HN 0.283 nan 8.180 nan 0.000 0.567 209 Y N 2.151 122.536 120.300 0.143 0.000 2.441 209 Y HA 0.195 4.746 4.550 0.002 0.000 0.334 209 Y C 0.484 176.431 175.900 0.078 0.000 1.061 209 Y CA -1.516 56.631 58.100 0.079 0.000 1.032 209 Y CB 1.315 39.801 38.460 0.043 0.000 1.266 209 Y HN 0.739 nan 8.280 nan 0.000 0.441 210 N N 4.423 122.866 118.700 -0.429 0.000 2.725 210 N HA -0.307 4.434 4.740 0.002 0.000 0.249 210 N C 0.383 175.876 175.510 -0.029 0.000 1.103 210 N CA 1.150 54.030 53.050 -0.282 0.000 0.707 210 N CB -0.351 37.982 38.487 -0.257 0.000 1.043 210 N HN 0.950 nan 8.380 nan 0.000 0.553 211 R N -1.623 118.929 120.500 0.086 0.000 3.951 211 R HA -0.210 4.132 4.340 0.002 0.000 0.352 211 R C -1.096 175.467 176.300 0.438 0.000 1.178 211 R CA 1.748 58.005 56.100 0.263 0.000 0.949 211 R CB -0.878 29.500 30.300 0.131 0.000 1.452 211 R HN 0.452 nan 8.270 nan 0.000 0.540 212 R N 0.319 120.963 120.500 0.239 0.000 2.740 212 R HA 0.456 4.797 4.340 0.002 0.000 0.282 212 R C -2.516 173.514 176.300 -0.450 0.000 0.969 212 R CA -1.992 54.072 56.100 -0.059 0.000 0.918 212 R CB 1.695 31.967 30.300 -0.047 0.000 1.175 212 R HN -0.024 nan 8.270 nan 0.000 0.464 213 P HA 0.046 nan 4.420 nan 0.000 0.276 213 P C -0.129 176.904 177.300 -0.445 0.000 1.230 213 P CA -0.030 62.414 63.100 -1.094 0.000 0.776 213 P CB 1.413 32.449 31.700 -1.107 0.000 0.888 214 V N 1.821 121.563 119.914 -0.287 0.000 3.159 214 V HA 0.156 4.277 4.120 0.002 0.000 0.234 214 V C 0.758 176.807 176.094 -0.075 0.000 1.313 214 V CA 1.004 63.232 62.300 -0.121 0.000 1.271 214 V CB 0.260 32.067 31.823 -0.027 0.000 1.053 214 V HN 0.528 nan 8.190 nan 0.000 0.476 215 T N 1.028 115.548 114.554 -0.058 0.000 2.900 215 T HA 0.713 5.064 4.350 0.002 0.000 0.295 215 T C -1.266 173.426 174.700 -0.015 0.000 1.044 215 T CA -0.411 61.688 62.100 -0.001 0.000 0.995 215 T CB 2.691 71.618 68.868 0.098 0.000 1.072 215 T HN 0.206 nan 8.240 nan 0.000 0.473 216 E N 1.253 121.446 120.200 -0.012 0.000 2.288 216 E HA 0.717 5.069 4.350 0.002 0.000 0.268 216 E C -0.941 175.639 176.600 -0.033 0.000 0.885 216 E CA -0.600 55.784 56.400 -0.026 0.000 0.767 216 E CB 2.042 31.721 29.700 -0.034 0.000 1.220 216 E HN 0.476 nan 8.360 nan 0.000 0.427 217 I N 1.996 122.526 120.570 -0.067 0.000 2.512 217 I HA 0.323 4.494 4.170 0.002 0.000 0.287 217 I C -0.641 175.428 176.117 -0.081 0.000 1.069 217 I CA -0.983 60.255 61.300 -0.102 0.000 1.056 217 I CB 1.808 39.649 38.000 -0.265 0.000 1.229 217 I HN 0.380 nan 8.210 nan 0.000 0.429 218 N N 3.297 121.978 118.700 -0.032 0.000 2.483 218 N HA 0.283 5.024 4.740 0.002 0.000 0.269 218 N C -0.056 175.439 175.510 -0.025 0.000 1.209 218 N CA -0.077 52.956 53.050 -0.030 0.000 0.969 218 N CB 1.000 39.486 38.487 -0.003 0.000 1.173 218 N HN 0.652 nan 8.380 nan 0.000 0.475 219 T N -0.301 114.190 114.554 -0.105 0.000 2.908 219 T HA 0.022 4.373 4.350 0.002 0.000 0.325 219 T C 0.780 175.450 174.700 -0.051 0.000 1.092 219 T CA 0.303 62.263 62.100 -0.233 0.000 1.125 219 T CB 0.209 68.959 68.868 -0.196 0.000 1.016 219 T HN 0.802 nan 8.240 nan 0.000 0.550 220 W N 0.129 121.375 121.300 -0.090 0.000 2.725 220 W HA 0.725 5.386 4.660 0.002 0.000 0.336 220 W C 1.152 177.644 176.519 -0.046 0.000 1.012 220 W CA -0.195 57.100 57.345 -0.083 0.000 1.566 220 W CB -0.033 29.343 29.460 -0.141 0.000 1.068 220 W HN 0.794 nan 8.180 nan 0.000 0.546 221 A N 0.905 123.648 122.820 -0.129 0.000 2.508 221 A HA 0.376 4.697 4.320 0.002 0.000 0.250 221 A C 1.220 178.757 177.584 -0.077 0.000 1.208 221 A CA -0.307 51.699 52.037 -0.052 0.000 0.960 221 A CB -0.190 18.762 19.000 -0.081 0.000 1.099 221 A HN 0.155 nan 8.150 nan 0.000 0.542 222 R N -0.054 120.381 120.500 -0.110 0.000 3.416 222 R HA -0.163 4.178 4.340 0.002 0.000 0.263 222 R C -0.559 175.700 176.300 -0.069 0.000 1.053 222 R CA 0.924 56.980 56.100 -0.073 0.000 0.705 222 R CB -2.154 28.128 30.300 -0.031 0.000 1.124 222 R HN 0.470 nan 8.270 nan 0.000 0.444 223 N N 0.737 119.377 118.700 -0.099 0.000 2.827 223 N HA 0.137 4.878 4.740 0.002 0.000 0.240 223 N C -0.333 175.132 175.510 -0.075 0.000 1.352 223 N CA -0.405 52.600 53.050 -0.074 0.000 0.760 223 N CB 0.477 38.928 38.487 -0.061 0.000 1.426 223 N HN 0.306 nan 8.380 nan 0.000 0.561 224 I N 1.190 121.736 120.570 -0.040 0.000 7.474 224 I HA -0.333 3.839 4.170 0.002 0.000 0.126 224 I C 0.117 176.272 176.117 0.064 0.000 1.805 224 I CA 0.087 61.401 61.300 0.024 0.000 2.128 224 I CB -0.823 37.136 38.000 -0.067 0.000 3.592 224 I HN 0.380 nan 8.210 nan 0.000 0.196 225 L N 6.714 127.951 121.223 0.023 0.000 2.540 225 L HA 0.299 4.641 4.340 0.002 0.000 0.276 225 L C 0.785 177.728 176.870 0.121 0.000 1.212 225 L CA 0.818 55.575 54.840 -0.138 0.000 0.893 225 L CB 0.271 42.158 42.059 -0.287 0.000 1.138 225 L HN 0.549 nan 8.230 nan 0.000 0.491 226 R N 2.085 122.658 120.500 0.123 0.000 2.734 226 R HA 0.805 5.146 4.340 0.002 0.000 0.271 226 R C -1.143 175.250 176.300 0.155 0.000 1.021 226 R CA -0.540 55.686 56.100 0.210 0.000 0.893 226 R CB 1.052 31.491 30.300 0.231 0.000 1.244 226 R HN 0.578 nan 8.270 nan 0.000 0.464 227 T N -1.027 113.561 114.554 0.057 0.000 2.762 227 T HA 0.213 4.564 4.350 0.002 0.000 0.272 227 T C 1.047 175.697 174.700 -0.083 0.000 0.982 227 T CA -0.938 61.087 62.100 -0.125 0.000 1.013 227 T CB 1.158 69.821 68.868 -0.342 0.000 1.309 227 T HN 0.612 nan 8.240 nan 0.000 0.572 228 Q N 0.537 120.237 119.800 -0.167 0.000 2.133 228 Q HA -0.173 4.168 4.340 0.002 0.000 0.208 228 Q C -0.068 175.868 176.000 -0.107 0.000 0.991 228 Q CA 1.583 57.304 55.803 -0.137 0.000 0.867 228 Q CB -0.167 28.458 28.738 -0.188 0.000 0.911 228 Q HN 0.645 nan 8.270 nan 0.000 0.417 229 E N -0.649 119.464 120.200 -0.146 0.000 3.057 229 E HA -0.135 4.217 4.350 0.002 0.000 0.296 229 E C -0.713 175.667 176.600 -0.367 0.000 0.943 229 E CA 1.068 57.413 56.400 -0.091 0.000 0.965 229 E CB -2.141 27.661 29.700 0.170 0.000 1.485 229 E HN 0.477 nan 8.360 nan 0.000 0.417 230 S N -1.598 113.651 115.700 -0.752 0.000 2.595 230 S HA 0.422 4.893 4.470 0.002 0.000 0.270 230 S C -0.315 173.805 174.600 -0.799 0.000 1.145 230 S CA -0.614 56.986 58.200 -1.001 0.000 0.825 230 S CB 1.964 65.085 63.200 -0.133 0.000 1.107 230 S HN 0.251 nan 8.310 nan 0.000 0.461 231 E N 0.281 120.216 120.200 -0.442 0.000 2.437 231 E HA 0.330 4.681 4.350 0.002 0.000 0.263 231 E C 0.562 177.126 176.600 -0.059 0.000 1.030 231 E CA -0.561 55.762 56.400 -0.128 0.000 0.934 231 E CB -0.041 29.712 29.700 0.088 0.000 0.943 231 E HN 0.823 nan 8.360 nan 0.000 0.444 232 c N 1.911 120.489 118.600 -0.036 0.000 2.517 232 c HA 0.756 5.328 4.570 0.002 0.000 0.357 232 c C 0.161 174.271 174.090 0.034 0.000 1.485 232 c CA -0.968 55.350 56.329 -0.018 0.000 2.148 232 c CB 0.049 42.547 42.510 -0.020 0.000 2.019 232 c HN 0.607 nan 8.230 nan 0.000 0.576 233 V N -0.338 119.581 119.914 0.009 0.000 2.760 233 V HA 0.515 4.636 4.120 0.002 0.000 0.309 233 V C -0.349 175.727 176.094 -0.030 0.000 1.077 233 V CA -0.205 62.066 62.300 -0.047 0.000 0.910 233 V CB 1.324 33.095 31.823 -0.087 0.000 1.008 233 V HN 1.185 nan 8.190 nan 0.000 0.424 234 c N 2.623 121.188 118.600 -0.059 0.000 2.529 234 c HA 0.800 5.371 4.570 0.002 0.000 0.329 234 c C -0.366 173.744 174.090 0.033 0.000 1.194 234 c CA -0.622 55.722 56.329 0.025 0.000 1.779 234 c CB 1.070 43.641 42.510 0.101 0.000 2.322 234 c HN 1.032 nan 8.230 nan 0.000 0.500 235 H N 1.522 120.574 119.070 -0.031 0.000 3.108 235 H HA 0.352 4.910 4.556 0.003 0.000 0.329 235 H C 0.039 175.357 175.328 -0.017 0.000 0.978 235 H CA 0.198 56.237 56.048 -0.015 0.000 1.413 235 H CB 0.357 30.115 29.762 -0.007 0.000 1.670 235 H HN 0.702 nan 8.280 nan 0.000 0.512 236 N N 3.894 122.358 118.700 -0.393 0.000 2.725 236 N HA -0.207 4.535 4.740 0.002 0.000 0.251 236 N C 1.087 176.345 175.510 -0.420 0.000 1.031 236 N CA 2.208 55.106 53.050 -0.254 0.000 0.720 236 N CB -1.207 37.099 38.487 -0.302 0.000 0.930 236 N HN 1.335 nan 8.380 nan 0.000 0.543 237 G N -2.674 105.731 108.800 -0.659 0.000 2.267 237 G HA2 -0.295 3.666 3.960 0.002 0.000 0.257 237 G HA3 -0.295 3.666 3.960 0.002 0.000 0.257 237 G C 0.092 174.704 174.900 -0.480 0.000 0.998 237 G CA 0.311 44.636 45.100 -1.291 0.000 0.620 237 G HN 0.872 nan 8.290 nan 0.000 0.529 238 V N 1.419 121.204 119.914 -0.214 0.000 2.406 238 V HA 0.470 4.591 4.120 0.002 0.000 0.272 238 V C 0.492 176.634 176.094 0.080 0.000 1.043 238 V CA -0.153 62.138 62.300 -0.016 0.000 0.915 238 V CB 1.262 33.117 31.823 0.053 0.000 0.988 238 V HN 0.490 nan 8.190 nan 0.000 0.466 239 c N 7.399 126.084 118.600 0.142 0.000 2.362 239 c HA 0.436 5.007 4.570 0.002 0.000 0.309 239 c C -2.411 171.804 174.090 0.209 0.000 1.110 239 c CA -1.633 54.791 56.329 0.159 0.000 1.485 239 c CB 0.462 43.066 42.510 0.156 0.000 1.949 239 c HN 0.608 nan 8.230 nan 0.000 0.419 240 P HA 0.351 nan 4.420 nan 0.000 0.271 240 P C -0.627 176.675 177.300 0.003 0.000 1.216 240 P CA 0.155 63.220 63.100 -0.058 0.000 0.776 240 P CB 0.779 32.394 31.700 -0.142 0.000 0.881 241 V N 4.118 124.056 119.914 0.040 0.000 2.686 241 V HA 0.246 4.367 4.120 0.002 0.000 0.306 241 V C -0.226 175.853 176.094 -0.024 0.000 1.065 241 V CA -0.738 61.569 62.300 0.012 0.000 0.894 241 V CB 2.511 34.394 31.823 0.100 0.000 1.004 241 V HN 0.167 nan 8.190 nan 0.000 0.424 242 V N 5.352 125.186 119.914 -0.134 0.000 2.383 242 V HA 0.533 4.654 4.120 0.002 0.000 0.275 242 V C -0.480 175.564 176.094 -0.083 0.000 1.036 242 V CA -0.167 62.103 62.300 -0.048 0.000 0.889 242 V CB 0.923 32.703 31.823 -0.071 0.000 0.985 242 V HN 0.639 nan 8.190 nan 0.000 0.459 243 F N 1.865 121.913 119.950 0.163 0.000 2.594 243 F HA 0.791 5.319 4.527 0.002 0.000 0.335 243 F C 0.551 176.481 175.800 0.217 0.000 1.058 243 F CA -0.527 57.600 58.000 0.212 0.000 0.981 243 F CB 2.400 41.650 39.000 0.418 0.000 1.289 243 F HN 0.324 nan 8.300 nan 0.000 0.490 244 T N 0.458 115.229 114.554 0.361 0.000 2.956 244 T HA 0.344 4.695 4.350 0.002 0.000 0.312 244 T C -2.093 172.619 174.700 0.020 0.000 1.151 244 T CA -0.734 61.488 62.100 0.203 0.000 1.024 244 T CB 2.100 71.012 68.868 0.074 0.000 1.140 244 T HN 0.461 nan 8.240 nan 0.000 0.473 245 D N 0.463 120.820 120.400 -0.071 0.000 2.964 245 D HA 0.668 5.310 4.640 0.002 0.000 0.234 245 D C 0.081 176.298 176.300 -0.137 0.000 1.223 245 D CA 0.506 54.316 54.000 -0.318 0.000 0.889 245 D CB 1.896 42.082 40.800 -1.023 0.000 1.609 245 D HN 0.990 nan 8.370 nan 0.000 0.523 246 G N 1.299 110.038 108.800 -0.102 0.000 2.293 246 G HA2 0.117 4.078 3.960 0.002 0.000 0.282 246 G HA3 0.117 4.078 3.960 0.002 0.000 0.282 246 G C -0.851 174.038 174.900 -0.019 0.000 1.299 246 G CA -0.200 44.871 45.100 -0.048 0.000 1.018 246 G HN 0.527 nan 8.290 nan 0.000 0.478 247 S N -0.085 115.607 115.700 -0.012 0.000 2.549 247 S HA 0.517 4.989 4.470 0.002 0.000 0.283 247 S C 1.496 176.141 174.600 0.075 0.000 1.320 247 S CA 0.970 59.169 58.200 -0.003 0.000 1.058 247 S CB 0.990 64.160 63.200 -0.049 0.000 0.882 247 S HN 2.059 nan 8.310 nan 0.000 0.498 248 A N 3.241 126.093 122.820 0.053 0.000 2.238 248 A HA 0.199 4.521 4.320 0.002 0.000 0.210 248 A C 1.402 178.931 177.584 -0.091 0.000 1.179 248 A CA 0.745 52.829 52.037 0.078 0.000 0.827 248 A CB -0.275 18.764 19.000 0.066 0.000 0.856 248 A HN 0.973 nan 8.150 nan 0.000 0.488 249 T N -3.765 110.741 114.554 -0.079 0.000 3.355 249 T HA 0.565 4.916 4.350 0.002 0.000 0.276 249 T C 0.344 174.994 174.700 -0.083 0.000 1.003 249 T CA 0.328 62.407 62.100 -0.036 0.000 0.943 249 T CB 0.094 68.984 68.868 0.036 0.000 1.158 249 T HN 1.048 nan 8.240 nan 0.000 0.513 250 G N 1.290 109.779 108.800 -0.518 0.000 2.335 250 G HA2 0.490 4.451 3.960 0.002 0.000 0.291 250 G HA3 0.490 4.451 3.960 0.002 0.000 0.291 250 G C -3.297 170.901 174.900 -1.170 0.000 1.261 250 G CA -0.972 43.414 45.100 -1.191 0.000 0.871 250 G HN 0.054 nan 8.290 nan 0.000 0.491 251 P HA 0.472 nan 4.420 nan 0.000 0.264 251 P C -0.167 177.016 177.300 -0.195 0.000 1.193 251 P CA 0.768 63.627 63.100 -0.402 0.000 0.763 251 P CB 1.301 32.869 31.700 -0.220 0.000 0.810 252 A N 2.859 125.595 122.820 -0.140 0.000 2.530 252 A HA 0.542 4.864 4.320 0.002 0.000 0.288 252 A C -1.013 176.559 177.584 -0.021 0.000 1.172 252 A CA -0.614 51.370 52.037 -0.089 0.000 0.733 252 A CB 1.180 20.094 19.000 -0.144 0.000 1.320 252 A HN 0.452 nan 8.150 nan 0.000 0.419 253 E N 0.999 121.246 120.200 0.078 0.000 2.070 253 E HA 0.408 4.759 4.350 0.002 0.000 0.261 253 E C -0.976 175.825 176.600 0.335 0.000 0.926 253 E CA -0.197 56.337 56.400 0.222 0.000 0.760 253 E CB 1.253 31.180 29.700 0.378 0.000 1.133 253 E HN 0.522 nan 8.360 nan 0.000 0.420 254 T N 2.984 117.651 114.554 0.189 0.000 2.875 254 T HA 0.486 4.837 4.350 0.002 0.000 0.284 254 T C 0.015 174.821 174.700 0.178 0.000 0.995 254 T CA -0.565 61.655 62.100 0.200 0.000 1.060 254 T CB 0.929 69.841 68.868 0.073 0.000 0.967 254 T HN 0.277 nan 8.240 nan 0.000 0.476 255 R N 1.363 121.993 120.500 0.218 0.000 2.698 255 R HA 0.544 4.885 4.340 0.002 0.000 0.275 255 R C -1.492 174.877 176.300 0.115 0.000 1.001 255 R CA -0.961 55.179 56.100 0.066 0.000 0.896 255 R CB 1.650 31.772 30.300 -0.296 0.000 1.218 255 R HN 0.368 nan 8.270 nan 0.000 0.462 256 I N 2.824 123.349 120.570 -0.076 0.000 2.359 256 I HA 0.250 4.421 4.170 0.002 0.000 0.284 256 I C -0.813 175.111 176.117 -0.322 0.000 1.018 256 I CA -0.429 60.744 61.300 -0.212 0.000 1.173 256 I CB 0.511 38.204 38.000 -0.511 0.000 1.326 256 I HN 0.392 nan 8.210 nan 0.000 0.462 257 Y N 5.567 125.767 120.300 -0.167 0.000 2.310 257 Y HA 0.386 4.937 4.550 0.002 0.000 0.326 257 Y C -0.552 175.035 175.900 -0.523 0.000 1.151 257 Y CA -0.026 57.899 58.100 -0.291 0.000 1.195 257 Y CB 0.904 39.178 38.460 -0.311 0.000 1.210 257 Y HN 0.366 nan 8.280 nan 0.000 0.483 258 Y N 3.805 123.991 120.300 -0.191 0.000 2.478 258 Y HA 0.379 4.930 4.550 0.002 0.000 0.329 258 Y C -0.937 174.864 175.900 -0.165 0.000 0.967 258 Y CA -0.893 57.147 58.100 -0.100 0.000 1.255 258 Y CB 0.232 38.648 38.460 -0.074 0.000 1.103 258 Y HN 0.392 nan 8.280 nan 0.000 0.497 259 F N 2.253 122.316 119.950 0.188 0.000 2.399 259 F HA 0.606 5.134 4.527 0.002 0.000 0.328 259 F C 0.098 175.904 175.800 0.009 0.000 1.084 259 F CA -1.061 57.001 58.000 0.105 0.000 1.053 259 F CB 1.570 40.624 39.000 0.090 0.000 1.209 259 F HN 0.163 nan 8.300 nan 0.000 0.502 260 K N 1.321 121.803 120.400 0.137 0.000 2.619 260 K HA 0.238 4.559 4.320 0.002 0.000 0.251 260 K C -0.831 175.646 176.600 -0.203 0.000 0.987 260 K CA -0.377 55.866 56.287 -0.072 0.000 0.844 260 K CB 0.899 33.343 32.500 -0.093 0.000 1.237 260 K HN 0.759 nan 8.250 nan 0.000 0.447 261 E N 2.395 122.290 120.200 -0.509 0.000 2.637 261 E HA -0.258 4.094 4.350 0.002 0.000 0.265 261 E C 0.528 176.584 176.600 -0.906 0.000 1.073 261 E CA 0.900 56.603 56.400 -1.161 0.000 0.778 261 E CB -1.308 28.149 29.700 -0.406 0.000 1.362 261 E HN 1.160 nan 8.360 nan 0.000 0.413 262 G N -0.286 108.196 108.800 -0.531 0.000 2.184 262 G HA2 -0.389 3.572 3.960 0.002 0.000 0.264 262 G HA3 -0.389 3.572 3.960 0.002 0.000 0.264 262 G C 0.215 175.165 174.900 0.084 0.000 0.975 262 G CA 1.002 46.027 45.100 -0.124 0.000 0.642 262 G HN 0.271 nan 8.290 nan 0.000 0.536 263 K N -0.106 120.341 120.400 0.079 0.000 2.123 263 K HA 0.652 4.973 4.320 0.002 0.000 0.259 263 K C 0.438 177.161 176.600 0.205 0.000 0.960 263 K CA -0.942 55.426 56.287 0.136 0.000 0.872 263 K CB 1.618 34.143 32.500 0.042 0.000 1.079 263 K HN 0.190 nan 8.250 nan 0.000 0.440 264 I N 4.102 124.770 120.570 0.164 0.000 2.452 264 I HA -0.047 4.125 4.170 0.002 0.000 0.287 264 I C 1.033 177.175 176.117 0.041 0.000 1.079 264 I CA 0.123 61.458 61.300 0.057 0.000 1.387 264 I CB 0.427 38.486 38.000 0.098 0.000 1.404 264 I HN 0.527 nan 8.210 nan 0.000 0.522 265 L N 5.791 127.023 121.223 0.016 0.000 2.357 265 L HA 0.253 4.594 4.340 0.002 0.000 0.211 265 L C 0.702 177.558 176.870 -0.023 0.000 1.075 265 L CA 0.461 55.302 54.840 0.001 0.000 0.830 265 L CB 0.057 42.116 42.059 -0.001 0.000 0.996 265 L HN 0.601 nan 8.230 nan 0.000 0.467 266 K N -0.168 120.234 120.400 0.003 0.000 2.736 266 K HA 0.206 4.528 4.320 0.002 0.000 0.290 266 K C -2.333 174.299 176.600 0.054 0.000 1.033 266 K CA -0.806 55.456 56.287 -0.041 0.000 0.852 266 K CB 1.566 33.984 32.500 -0.137 0.000 1.494 266 K HN 0.079 nan 8.250 nan 0.000 0.378 267 W N 1.843 122.988 121.300 -0.258 0.000 3.217 267 W HA 0.619 5.280 4.660 0.002 0.000 0.323 267 W C -1.631 174.694 176.519 -0.324 0.000 1.216 267 W CA -0.592 56.441 57.345 -0.520 0.000 1.194 267 W CB 1.186 29.817 29.460 -1.383 0.000 1.397 267 W HN 0.634 nan 8.180 nan 0.000 0.537 268 E N 3.030 123.256 120.200 0.044 0.000 2.343 268 E HA 0.468 4.819 4.350 0.002 0.000 0.270 268 E C -2.477 174.234 176.600 0.185 0.000 0.895 268 E CA -1.989 54.397 56.400 -0.023 0.000 0.767 268 E CB 3.614 33.395 29.700 0.135 0.000 1.248 268 E HN 0.043 nan 8.360 nan 0.000 0.440 269 P HA 0.111 nan 4.420 nan 0.000 0.279 269 P C -0.601 176.821 177.300 0.204 0.000 1.252 269 P CA -0.686 62.537 63.100 0.205 0.000 0.811 269 P CB 0.814 32.606 31.700 0.153 0.000 1.035 270 L N 1.315 122.642 121.223 0.172 0.000 2.490 270 L HA 0.374 4.716 4.340 0.002 0.000 0.274 270 L C -0.061 176.949 176.870 0.234 0.000 1.201 270 L CA 0.607 55.595 54.840 0.245 0.000 0.869 270 L CB -0.489 41.653 42.059 0.138 0.000 1.123 270 L HN 0.587 nan 8.230 nan 0.000 0.484 271 A N 2.994 125.973 122.820 0.266 0.000 2.443 271 A HA 0.975 5.296 4.320 0.002 0.000 0.278 271 A C 0.233 177.814 177.584 -0.005 0.000 1.252 271 A CA -0.145 51.899 52.037 0.011 0.000 0.816 271 A CB 0.541 19.432 19.000 -0.182 0.000 1.369 271 A HN 1.846 nan 8.150 nan 0.000 0.446 272 G N -1.442 107.336 108.800 -0.037 0.000 2.627 272 G HA2 0.106 4.068 3.960 0.002 0.000 0.214 272 G HA3 0.106 4.068 3.960 0.002 0.000 0.214 272 G C 0.589 175.510 174.900 0.035 0.000 1.331 272 G CA 0.757 45.849 45.100 -0.013 0.000 0.891 272 G HN 2.138 nan 8.290 nan 0.000 0.539 273 T N -1.381 113.205 114.554 0.053 0.000 3.060 273 T HA 0.619 4.971 4.350 0.002 0.000 0.249 273 T C 1.354 176.145 174.700 0.152 0.000 1.079 273 T CA 1.509 63.679 62.100 0.115 0.000 1.013 273 T CB 0.189 69.148 68.868 0.151 0.000 0.975 273 T HN 2.219 nan 8.240 nan 0.000 0.518 274 A N 2.184 125.000 122.820 -0.007 0.000 2.545 274 A HA 0.310 4.631 4.320 0.002 0.000 0.253 274 A C 1.306 178.958 177.584 0.113 0.000 1.074 274 A CA -0.342 51.586 52.037 -0.181 0.000 0.760 274 A CB 0.267 19.125 19.000 -0.237 0.000 1.005 274 A HN 0.198 nan 8.150 nan 0.000 0.506 275 K N 0.819 121.419 120.400 0.333 0.000 2.400 275 K HA 0.060 4.381 4.320 0.002 0.000 0.194 275 K C 0.046 176.966 176.600 0.532 0.000 1.033 275 K CA 0.841 57.398 56.287 0.449 0.000 1.021 275 K CB -0.075 32.754 32.500 0.548 0.000 0.808 275 K HN 0.913 nan 8.250 nan 0.000 0.505 276 H N -0.781 118.495 119.070 0.343 0.000 3.129 276 H HA 0.313 4.871 4.556 0.002 0.000 0.342 276 H C -1.525 173.901 175.328 0.163 0.000 1.092 276 H CA -0.514 55.688 56.048 0.256 0.000 1.310 276 H CB 0.960 30.966 29.762 0.408 0.000 1.932 276 H HN -0.223 nan 8.280 nan 0.000 0.507 277 I N 3.585 124.068 120.570 -0.146 0.000 2.530 277 I HA 0.465 4.636 4.170 0.002 0.000 0.297 277 I C -0.373 175.761 176.117 0.028 0.000 1.011 277 I CA -0.505 60.792 61.300 -0.005 0.000 1.107 277 I CB 1.757 39.737 38.000 -0.033 0.000 1.285 277 I HN 0.768 nan 8.210 nan 0.000 0.436 278 E N 2.755 123.009 120.200 0.090 0.000 2.380 278 E HA 0.254 4.605 4.350 0.002 0.000 0.281 278 E C -1.341 175.279 176.600 0.033 0.000 0.999 278 E CA -0.693 55.760 56.400 0.089 0.000 0.800 278 E CB 1.617 31.419 29.700 0.171 0.000 1.228 278 E HN 0.529 nan 8.360 nan 0.000 0.436 279 E N 0.544 120.751 120.200 0.011 0.000 2.272 279 E HA -0.260 4.091 4.350 0.002 0.000 0.160 279 E C -0.842 175.727 176.600 -0.052 0.000 1.627 279 E CA 0.251 56.629 56.400 -0.036 0.000 0.641 279 E CB -1.511 28.136 29.700 -0.089 0.000 1.060 279 E HN 0.293 nan 8.360 nan 0.000 0.324 280 c N 2.052 120.622 118.600 -0.050 0.000 2.593 280 c HA 0.262 4.833 4.570 0.002 0.000 0.409 280 c C 1.070 175.136 174.090 -0.040 0.000 1.304 280 c CA -0.383 55.920 56.329 -0.044 0.000 2.007 280 c CB 0.709 43.186 42.510 -0.055 0.000 2.614 280 c HN 0.477 nan 8.230 nan 0.000 0.585 281 S N 1.819 117.519 115.700 0.000 0.000 2.433 281 S HA 0.558 5.029 4.470 0.002 0.000 0.310 281 S C -0.344 174.282 174.600 0.043 0.000 1.097 281 S CA -0.486 57.739 58.200 0.041 0.000 1.103 281 S CB 0.510 63.777 63.200 0.112 0.000 0.992 281 S HN 0.859 nan 8.310 nan 0.000 0.469 282 c N 2.723 121.349 118.600 0.044 0.000 2.719 282 c HA 0.935 5.507 4.570 0.002 0.000 0.327 282 c C -0.791 173.394 174.090 0.159 0.000 1.238 282 c CA -1.090 55.250 56.329 0.019 0.000 1.727 282 c CB 0.520 43.004 42.510 -0.044 0.000 2.256 282 c HN 0.978 nan 8.230 nan 0.000 0.489 283 Y N -1.277 119.056 120.300 0.055 0.000 2.609 283 Y HA 0.783 5.335 4.550 0.002 0.000 0.336 283 Y C -0.402 175.589 175.900 0.152 0.000 1.129 283 Y CA -0.818 57.379 58.100 0.161 0.000 1.040 283 Y CB 1.014 39.581 38.460 0.179 0.000 1.310 283 Y HN 0.913 nan 8.280 nan 0.000 0.460 284 G N 1.010 110.052 108.800 0.403 0.000 2.542 284 G HA2 0.657 4.619 3.960 0.002 0.000 0.311 284 G HA3 0.657 4.619 3.960 0.002 0.000 0.311 284 G C -1.889 173.237 174.900 0.376 0.000 1.298 284 G CA -1.039 44.171 45.100 0.183 0.000 0.973 284 G HN 0.945 nan 8.290 nan 0.000 0.487 285 E N 0.051 120.443 120.200 0.319 0.000 2.381 285 E HA 0.477 4.828 4.350 0.002 0.000 0.286 285 E C -0.091 176.660 176.600 0.251 0.000 0.960 285 E CA -1.113 55.550 56.400 0.438 0.000 0.793 285 E CB 0.880 30.871 29.700 0.484 0.000 1.225 285 E HN 0.534 nan 8.360 nan 0.000 0.420 286 R N 2.341 122.982 120.500 0.235 0.000 3.188 286 R HA -0.136 4.206 4.340 0.002 0.000 0.247 286 R C 0.199 176.519 176.300 0.034 0.000 0.918 286 R CA 0.727 56.897 56.100 0.117 0.000 0.629 286 R CB -2.194 28.160 30.300 0.090 0.000 1.087 286 R HN 1.611 nan 8.270 nan 0.000 0.462 287 A N -0.656 122.146 122.820 -0.030 0.000 2.816 287 A HA -0.284 4.038 4.320 0.002 0.000 0.270 287 A C 0.286 177.726 177.584 -0.240 0.000 1.413 287 A CA 2.042 53.887 52.037 -0.321 0.000 0.866 287 A CB -0.847 17.986 19.000 -0.280 0.000 1.032 287 A HN 0.712 nan 8.150 nan 0.000 0.642 288 E N -1.147 118.992 120.200 -0.102 0.000 2.340 288 E HA 0.745 5.097 4.350 0.002 0.000 0.273 288 E C -0.956 175.598 176.600 -0.077 0.000 0.891 288 E CA -0.873 55.482 56.400 -0.075 0.000 0.757 288 E CB 1.329 31.011 29.700 -0.031 0.000 1.231 288 E HN 0.457 nan 8.360 nan 0.000 0.439 289 I N 2.690 123.203 120.570 -0.096 0.000 2.389 289 I HA 0.266 4.437 4.170 0.002 0.000 0.288 289 I C -0.591 175.394 176.117 -0.218 0.000 0.999 289 I CA -0.476 60.733 61.300 -0.151 0.000 1.129 289 I CB 2.108 40.054 38.000 -0.091 0.000 1.288 289 I HN 0.388 nan 8.210 nan 0.000 0.444 290 T N 5.012 119.294 114.554 -0.453 0.000 2.794 290 T HA 0.391 4.742 4.350 0.002 0.000 0.280 290 T C -0.632 173.831 174.700 -0.395 0.000 0.987 290 T CA -0.286 61.540 62.100 -0.456 0.000 0.993 290 T CB 0.790 69.260 68.868 -0.662 0.000 0.939 290 T HN 0.506 nan 8.240 nan 0.000 0.449 291 c N 3.184 121.672 118.600 -0.188 0.000 2.369 291 c HA 0.655 5.227 4.570 0.002 0.000 0.322 291 c C 0.561 174.617 174.090 -0.057 0.000 1.258 291 c CA -0.793 55.471 56.329 -0.107 0.000 1.487 291 c CB 1.018 43.478 42.510 -0.084 0.000 2.165 291 c HN 0.858 nan 8.230 nan 0.000 0.483 292 T N 2.724 117.269 114.554 -0.015 0.000 2.758 292 T HA 0.525 4.877 4.350 0.002 0.000 0.285 292 T C 0.088 174.788 174.700 -0.000 0.000 0.981 292 T CA -0.216 61.883 62.100 -0.001 0.000 0.965 292 T CB 0.443 69.323 68.868 0.019 0.000 0.927 292 T HN 0.828 nan 8.240 nan 0.000 0.448 293 c N 2.056 120.649 118.600 -0.011 0.000 3.018 293 c HA 0.789 5.361 4.570 0.002 0.000 0.393 293 c C 0.206 174.306 174.090 0.018 0.000 2.195 293 c CA -1.202 55.124 56.329 -0.004 0.000 1.696 293 c CB 0.957 43.462 42.510 -0.008 0.000 2.455 293 c HN 0.919 nan 8.230 nan 0.000 0.478 294 R N 1.053 121.578 120.500 0.043 0.000 2.476 294 R HA 0.355 4.697 4.340 0.002 0.000 0.305 294 R C -1.700 174.702 176.300 0.170 0.000 0.965 294 R CA -0.054 56.093 56.100 0.080 0.000 0.867 294 R CB 0.982 31.304 30.300 0.037 0.000 1.176 294 R HN 0.806 nan 8.270 nan 0.000 0.447 295 D N 3.469 123.995 120.400 0.210 0.000 2.468 295 D HA 0.030 4.671 4.640 0.002 0.000 0.218 295 D C 0.198 176.634 176.300 0.227 0.000 1.155 295 D CA -0.114 54.079 54.000 0.321 0.000 0.924 295 D CB 0.742 41.777 40.800 0.391 0.000 1.029 295 D HN 0.688 nan 8.370 nan 0.000 0.515 296 N N 2.997 121.803 118.700 0.175 0.000 2.573 296 N HA -0.092 4.650 4.740 0.002 0.000 0.187 296 N C 1.317 176.854 175.510 0.046 0.000 1.107 296 N CA 0.838 53.925 53.050 0.063 0.000 0.918 296 N CB 0.078 38.592 38.487 0.045 0.000 0.966 296 N HN 0.619 nan 8.380 nan 0.000 0.448 297 W N -1.105 120.028 121.300 -0.277 0.000 2.777 297 W HA 0.300 4.961 4.660 0.002 0.000 0.260 297 W C 0.666 177.144 176.519 -0.070 0.000 1.194 297 W CA 0.398 57.627 57.345 -0.193 0.000 1.447 297 W CB -0.063 29.242 29.460 -0.258 0.000 1.009 297 W HN 0.049 nan 8.180 nan 0.000 0.613 298 Q N 0.054 119.662 119.800 -0.319 0.000 2.123 298 Q HA 0.211 4.553 4.340 0.002 0.000 0.244 298 Q C 0.590 176.457 176.000 -0.222 0.000 0.769 298 Q CA 0.334 55.874 55.803 -0.438 0.000 0.938 298 Q CB 1.776 29.958 28.738 -0.926 0.000 1.170 298 Q HN 0.114 nan 8.270 nan 0.000 0.469 299 G N -0.056 108.711 108.800 -0.056 0.000 2.335 299 G HA2 0.319 4.281 3.960 0.002 0.000 0.316 299 G HA3 0.319 4.281 3.960 0.002 0.000 0.316 299 G C 0.158 175.103 174.900 0.076 0.000 1.129 299 G CA -0.199 44.910 45.100 0.015 0.000 0.899 299 G HN -0.038 nan 8.290 nan 0.000 0.448 300 S N 1.233 116.977 115.700 0.074 0.000 2.524 300 S HA 0.004 4.475 4.470 0.002 0.000 0.216 300 S C 1.161 175.802 174.600 0.069 0.000 0.987 300 S CA -0.236 58.013 58.200 0.081 0.000 0.909 300 S CB -0.126 63.138 63.200 0.107 0.000 0.781 300 S HN 0.837 nan 8.310 nan 0.000 0.521 301 N N 1.921 120.677 118.700 0.094 0.000 2.495 301 N HA 0.205 4.946 4.740 0.002 0.000 0.280 301 N C -0.683 174.942 175.510 0.192 0.000 1.168 301 N CA -0.464 52.639 53.050 0.088 0.000 0.978 301 N CB 0.541 39.072 38.487 0.072 0.000 1.191 301 N HN 0.051 nan 8.380 nan 0.000 0.497 302 R N 0.459 121.051 120.500 0.153 0.000 2.312 302 R HA 0.411 4.753 4.340 0.002 0.000 0.311 302 R C -2.158 174.220 176.300 0.130 0.000 1.004 302 R CA -1.636 54.549 56.100 0.141 0.000 0.902 302 R CB 1.205 31.530 30.300 0.040 0.000 1.073 302 R HN 0.537 nan 8.270 nan 0.000 0.457 303 P HA 0.086 nan 4.420 nan 0.000 0.272 303 P C -0.606 176.611 177.300 -0.138 0.000 1.230 303 P CA -0.205 62.710 63.100 -0.309 0.000 0.788 303 P CB 1.030 32.478 31.700 -0.420 0.000 0.949 304 V N 3.310 123.137 119.914 -0.145 0.000 2.760 304 V HA 0.403 4.524 4.120 0.002 0.000 0.309 304 V C 0.165 176.227 176.094 -0.054 0.000 1.077 304 V CA -0.553 61.706 62.300 -0.067 0.000 0.910 304 V CB 2.034 33.841 31.823 -0.027 0.000 1.008 304 V HN 0.393 nan 8.190 nan 0.000 0.424 305 I N 4.394 124.942 120.570 -0.037 0.000 2.389 305 I HA 0.541 4.712 4.170 0.002 0.000 0.288 305 I C -0.021 176.090 176.117 -0.011 0.000 0.999 305 I CA -0.518 60.785 61.300 0.005 0.000 1.129 305 I CB 1.719 39.722 38.000 0.005 0.000 1.288 305 I HN 0.438 nan 8.210 nan 0.000 0.444 306 R N 6.556 127.067 120.500 0.017 0.000 2.338 306 R HA 0.667 5.008 4.340 0.002 0.000 0.317 306 R C -0.952 175.376 176.300 0.045 0.000 0.968 306 R CA -0.607 55.488 56.100 -0.008 0.000 0.849 306 R CB 1.660 31.953 30.300 -0.012 0.000 1.128 306 R HN 0.544 nan 8.270 nan 0.000 0.448 307 I N 1.793 122.378 120.570 0.025 0.000 2.441 307 I HA 0.162 4.334 4.170 0.002 0.000 0.295 307 I C -0.334 175.818 176.117 0.059 0.000 0.994 307 I CA -0.710 60.643 61.300 0.089 0.000 1.144 307 I CB 1.888 39.933 38.000 0.075 0.000 1.314 307 I HN 0.416 nan 8.210 nan 0.000 0.445 308 D N 8.515 128.967 120.400 0.085 0.000 2.412 308 D HA 0.224 4.865 4.640 0.002 0.000 0.224 308 D C -1.711 174.620 176.300 0.052 0.000 1.093 308 D CA -2.268 51.745 54.000 0.022 0.000 0.850 308 D CB 1.750 42.549 40.800 -0.002 0.000 1.046 308 D HN 0.234 nan 8.370 nan 0.000 0.507 309 P HA -0.075 nan 4.420 nan 0.000 0.229 309 P C 1.234 178.579 177.300 0.075 0.000 1.160 309 P CA 0.236 63.399 63.100 0.105 0.000 0.777 309 P CB 0.823 32.588 31.700 0.108 0.000 0.814 310 V N 0.678 120.610 119.914 0.030 0.000 2.426 310 V HA 0.036 4.157 4.120 0.002 0.000 0.242 310 V C 2.671 178.738 176.094 -0.046 0.000 1.036 310 V CA 1.893 64.216 62.300 0.038 0.000 1.044 310 V CB -1.362 30.495 31.823 0.057 0.000 0.688 310 V HN 0.059 nan 8.190 nan 0.000 0.462 311 A N -0.971 121.807 122.820 -0.071 0.000 2.208 311 A HA 0.175 4.496 4.320 0.002 0.000 0.209 311 A C 1.226 178.680 177.584 -0.217 0.000 1.161 311 A CA 0.179 52.148 52.037 -0.112 0.000 0.782 311 A CB -0.515 18.437 19.000 -0.080 0.000 0.816 311 A HN 0.515 nan 8.150 nan 0.000 0.477 312 M N 0.735 120.164 119.600 -0.285 0.000 2.573 312 M HA -0.162 4.319 4.480 0.002 0.000 0.184 312 M C -0.073 175.920 176.300 -0.512 0.000 0.953 312 M CA 0.994 55.844 55.300 -0.750 0.000 0.592 312 M CB -2.448 29.474 32.600 -1.131 0.000 1.151 312 M HN 0.636 nan 8.290 nan 0.000 0.850 313 T N -2.198 112.308 114.554 -0.081 0.000 2.864 313 T HA 0.896 5.247 4.350 0.002 0.000 0.299 313 T C -0.720 174.115 174.700 0.225 0.000 1.166 313 T CA -0.633 61.509 62.100 0.069 0.000 1.007 313 T CB 2.532 71.381 68.868 -0.032 0.000 1.219 313 T HN 0.685 nan 8.240 nan 0.000 0.506 314 H N -1.691 117.416 119.070 0.061 0.000 2.960 314 H HA 0.860 5.417 4.556 0.002 0.000 0.323 314 H C -1.062 174.276 175.328 0.016 0.000 1.326 314 H CA -0.910 55.167 56.048 0.047 0.000 1.124 314 H CB 1.756 31.558 29.762 0.068 0.000 1.853 314 H HN 0.861 nan 8.280 nan 0.000 0.536 315 T N 0.074 114.574 114.554 -0.089 0.000 2.816 315 T HA 0.606 4.957 4.350 0.002 0.000 0.299 315 T C -1.487 173.222 174.700 0.015 0.000 1.230 315 T CA -0.152 61.865 62.100 -0.140 0.000 1.007 315 T CB 1.258 70.078 68.868 -0.080 0.000 1.289 315 T HN 1.173 nan 8.240 nan 0.000 0.508 316 S N 1.828 117.526 115.700 -0.003 0.000 2.588 316 S HA 0.842 5.313 4.470 0.002 0.000 0.275 316 S C -1.028 173.560 174.600 -0.020 0.000 1.130 316 S CA -0.540 57.661 58.200 0.003 0.000 0.855 316 S CB 2.368 65.577 63.200 0.016 0.000 1.116 316 S HN 0.980 nan 8.310 nan 0.000 0.472 317 Q N 0.237 120.003 119.800 -0.058 0.000 2.832 317 Q HA 0.477 4.818 4.340 0.002 0.000 0.329 317 Q C -2.043 173.901 176.000 -0.094 0.000 0.816 317 Q CA -0.769 55.031 55.803 -0.006 0.000 0.804 317 Q CB 1.186 29.949 28.738 0.041 0.000 1.376 317 Q HN 0.796 nan 8.270 nan 0.000 0.503 318 Y N -0.080 120.245 120.300 0.041 0.000 2.562 318 Y HA 0.502 5.054 4.550 0.003 0.000 0.343 318 Y C -0.044 175.870 175.900 0.024 0.000 1.025 318 Y CA -0.805 57.318 58.100 0.038 0.000 1.082 318 Y CB 1.664 40.151 38.460 0.045 0.000 1.264 318 Y HN 0.450 nan 8.280 nan 0.000 0.478 319 I N 2.538 123.223 120.570 0.192 0.000 2.494 319 I HA -0.127 4.045 4.170 0.002 0.000 0.289 319 I C 0.600 176.768 176.117 0.085 0.000 1.106 319 I CA 0.079 61.437 61.300 0.096 0.000 1.369 319 I CB 0.266 38.296 38.000 0.050 0.000 1.410 319 I HN 0.870 nan 8.210 nan 0.000 0.523 320 c N 3.425 122.063 118.600 0.063 0.000 2.401 320 c HA -0.156 4.415 4.570 0.002 0.000 0.276 320 c C 1.972 176.055 174.090 -0.011 0.000 1.233 320 c CA 0.479 56.829 56.329 0.035 0.000 1.753 320 c CB -0.836 41.691 42.510 0.028 0.000 2.029 320 c HN 0.873 nan 8.230 nan 0.000 0.478 321 S N 1.662 117.347 115.700 -0.025 0.000 2.571 321 S HA -0.032 4.439 4.470 0.002 0.000 0.298 321 S C -0.851 173.682 174.600 -0.112 0.000 1.280 321 S CA -0.461 57.702 58.200 -0.062 0.000 1.052 321 S CB 0.640 63.801 63.200 -0.064 0.000 0.799 321 S HN 0.400 nan 8.310 nan 0.000 0.501 322 P HA 0.049 nan 4.420 nan 0.000 0.241 322 P C -0.046 177.125 177.300 -0.215 0.000 1.191 322 P CA 0.265 63.235 63.100 -0.218 0.000 0.771 322 P CB -0.057 31.540 31.700 -0.171 0.000 0.929 323 V N 2.339 122.159 119.914 -0.158 0.000 2.326 323 V HA 0.026 4.147 4.120 0.002 0.000 0.249 323 V C 0.721 176.726 176.094 -0.147 0.000 1.114 323 V CA -0.374 61.839 62.300 -0.145 0.000 1.028 323 V CB -0.729 31.018 31.823 -0.127 0.000 1.170 323 V HN -0.079 nan 8.190 nan 0.000 0.494 324 L N 4.984 126.108 121.223 -0.165 0.000 2.453 324 L HA 0.218 4.559 4.340 0.002 0.000 0.272 324 L C 1.365 178.169 176.870 -0.110 0.000 1.182 324 L CA 1.024 55.783 54.840 -0.134 0.000 0.858 324 L CB 0.953 42.930 42.059 -0.138 0.000 1.120 324 L HN 0.769 nan 8.230 nan 0.000 0.474 325 T N -3.058 111.442 114.554 -0.091 0.000 3.200 325 T HA 0.235 4.587 4.350 0.002 0.000 0.284 325 T C 0.309 174.967 174.700 -0.071 0.000 1.009 325 T CA -0.532 61.500 62.100 -0.112 0.000 0.907 325 T CB -0.018 68.755 68.868 -0.158 0.000 1.120 325 T HN 0.426 nan 8.240 nan 0.000 0.534 326 D N 1.733 122.118 120.400 -0.025 0.000 2.539 326 D HA 0.434 5.075 4.640 0.002 0.000 0.280 326 D C -0.542 175.767 176.300 0.016 0.000 1.208 326 D CA -0.457 53.549 54.000 0.010 0.000 1.088 326 D CB 1.279 42.102 40.800 0.040 0.000 1.149 326 D HN 0.293 nan 8.370 nan 0.000 0.596 327 N N -0.093 118.634 118.700 0.044 0.000 2.827 327 N HA 0.116 4.858 4.740 0.002 0.000 0.248 327 N C -3.061 172.491 175.510 0.070 0.000 1.074 327 N CA -0.837 52.245 53.050 0.054 0.000 1.042 327 N CB 2.215 40.741 38.487 0.065 0.000 1.684 327 N HN 0.075 nan 8.380 nan 0.000 0.542 328 P HA 0.215 nan 4.420 nan 0.000 0.272 328 P C -0.844 176.478 177.300 0.037 0.000 1.254 328 P CA 0.179 63.307 63.100 0.047 0.000 0.795 328 P CB 0.866 32.591 31.700 0.042 0.000 1.022 329 R N -2.069 118.449 120.500 0.030 0.000 2.709 329 R HA 0.534 4.876 4.340 0.002 0.000 0.270 329 R C -3.094 173.224 176.300 0.031 0.000 1.038 329 R CA -1.784 54.335 56.100 0.031 0.000 0.872 329 R CB 0.534 30.845 30.300 0.018 0.000 1.259 329 R HN 0.191 nan 8.270 nan 0.000 0.473 330 P HA 0.131 nan 4.420 nan 0.000 0.279 330 P C -0.902 176.416 177.300 0.031 0.000 1.282 330 P CA -0.498 62.634 63.100 0.054 0.000 0.788 330 P CB 0.551 32.314 31.700 0.104 0.000 1.139 331 N N -0.400 118.314 118.700 0.024 0.000 2.482 331 N HA 0.048 4.789 4.740 0.002 0.000 0.260 331 N C -0.188 175.299 175.510 -0.039 0.000 1.236 331 N CA -0.214 52.832 53.050 -0.007 0.000 0.938 331 N CB 0.051 38.536 38.487 -0.004 0.000 1.128 331 N HN 0.354 nan 8.380 nan 0.000 0.448 332 D N 2.049 122.405 120.400 -0.074 0.000 2.450 332 D HA 0.054 4.695 4.640 0.002 0.000 0.247 332 D C -1.620 174.609 176.300 -0.119 0.000 1.162 332 D CA -0.405 53.517 54.000 -0.129 0.000 0.879 332 D CB 0.531 41.263 40.800 -0.113 0.000 1.163 332 D HN 0.373 nan 8.370 nan 0.000 0.472 333 P HA 0.256 nan 4.420 nan 0.000 0.321 333 P C 0.209 177.445 177.300 -0.106 0.000 1.304 333 P CA -0.374 62.658 63.100 -0.113 0.000 0.759 333 P CB 0.971 32.591 31.700 -0.133 0.000 1.385 334 T N -1.642 112.874 114.554 -0.065 0.000 3.014 334 T HA 0.199 4.551 4.350 0.002 0.000 0.250 334 T C 0.520 175.187 174.700 -0.056 0.000 1.060 334 T CA 0.290 62.356 62.100 -0.055 0.000 1.040 334 T CB 0.039 68.888 68.868 -0.031 0.000 0.971 334 T HN 0.110 nan 8.240 nan 0.000 0.497 335 V N 1.093 120.976 119.914 -0.052 0.000 2.656 335 V HA 0.778 4.900 4.120 0.002 0.000 0.307 335 V C 0.490 176.546 176.094 -0.063 0.000 1.051 335 V CA -1.025 61.253 62.300 -0.037 0.000 0.893 335 V CB 1.739 33.565 31.823 0.004 0.000 0.999 335 V HN 0.362 nan 8.190 nan 0.000 0.426 336 G N 2.784 111.543 108.800 -0.069 0.000 2.671 336 G HA2 0.675 4.636 3.960 0.002 0.000 0.275 336 G HA3 0.675 4.636 3.960 0.002 0.000 0.275 336 G C -0.937 173.979 174.900 0.026 0.000 1.368 336 G CA -0.725 44.320 45.100 -0.092 0.000 1.044 336 G HN 0.576 nan 8.290 nan 0.000 0.543 337 K N -1.144 119.280 120.400 0.040 0.000 2.426 337 K HA 0.355 4.676 4.320 0.002 0.000 0.254 337 K C -0.129 176.488 176.600 0.028 0.000 0.936 337 K CA -0.802 55.505 56.287 0.032 0.000 0.801 337 K CB 2.086 34.592 32.500 0.011 0.000 1.139 337 K HN 0.404 nan 8.250 nan 0.000 0.424 338 c N 1.646 120.276 118.600 0.051 0.000 2.519 338 c HA 0.019 4.591 4.570 0.002 0.000 0.281 338 c C 1.151 175.354 174.090 0.188 0.000 1.331 338 c CA 0.281 56.673 56.329 0.106 0.000 1.725 338 c CB -0.672 41.882 42.510 0.073 0.000 2.079 338 c HN 0.860 nan 8.230 nan 0.000 0.496 339 N N 0.046 118.829 118.700 0.139 0.000 2.235 339 N HA 0.180 4.922 4.740 0.002 0.000 0.231 339 N C -0.993 174.626 175.510 0.183 0.000 1.177 339 N CA 0.131 53.309 53.050 0.214 0.000 0.874 339 N CB 0.447 39.009 38.487 0.125 0.000 1.097 339 N HN 0.492 nan 8.380 nan 0.000 0.518 340 D N -0.194 120.161 120.400 -0.076 0.000 2.596 340 D HA 0.267 4.909 4.640 0.002 0.000 0.262 340 D C -2.889 172.858 176.300 -0.921 0.000 1.210 340 D CA -1.297 52.528 54.000 -0.292 0.000 0.873 340 D CB 2.873 43.575 40.800 -0.164 0.000 1.408 340 D HN -0.154 nan 8.370 nan 0.000 0.441 341 P HA 0.156 nan 4.420 nan 0.000 0.285 341 P C -0.919 176.150 177.300 -0.383 0.000 1.259 341 P CA -0.281 62.379 63.100 -0.734 0.000 0.794 341 P CB 0.582 32.053 31.700 -0.381 0.000 0.940 342 Y N 6.549 126.645 120.300 -0.340 0.000 2.402 342 Y HA 0.208 4.759 4.550 0.002 0.000 0.333 342 Y C -1.837 173.958 175.900 -0.175 0.000 1.076 342 Y CA -1.612 56.363 58.100 -0.209 0.000 1.299 342 Y CB 0.483 38.856 38.460 -0.146 0.000 1.197 342 Y HN 0.339 nan 8.280 nan 0.000 0.517 343 P HA 0.408 nan 4.420 nan 0.000 0.279 343 P C 0.001 177.150 177.300 -0.252 0.000 1.276 343 P CA 0.446 63.329 63.100 -0.363 0.000 0.801 343 P CB 2.033 33.508 31.700 -0.375 0.000 1.127 344 G N -0.189 108.522 108.800 -0.148 0.000 2.901 344 G HA2 -0.107 3.854 3.960 0.002 0.000 0.194 344 G HA3 -0.107 3.854 3.960 0.002 0.000 0.194 344 G C -0.271 174.605 174.900 -0.040 0.000 1.020 344 G CA -0.323 44.736 45.100 -0.069 0.000 0.787 344 G HN 0.590 nan 8.290 nan 0.000 0.477 345 N N 0.356 119.031 118.700 -0.041 0.000 2.287 345 N HA 0.575 5.316 4.740 0.002 0.000 0.289 345 N C -1.206 174.281 175.510 -0.038 0.000 1.066 345 N CA -0.618 52.418 53.050 -0.023 0.000 0.841 345 N CB 1.533 40.023 38.487 0.006 0.000 1.599 345 N HN 0.394 nan 8.380 nan 0.000 0.476 346 N N 0.540 119.226 118.700 -0.023 0.000 2.381 346 N HA 0.422 5.164 4.740 0.002 0.000 0.294 346 N C -1.169 174.359 175.510 0.031 0.000 1.216 346 N CA -0.900 52.142 53.050 -0.014 0.000 0.803 346 N CB 1.010 39.487 38.487 -0.016 0.000 1.372 346 N HN 0.413 nan 8.380 nan 0.000 0.500 347 N N 1.292 120.034 118.700 0.069 0.000 2.686 347 N HA -0.241 4.500 4.740 0.002 0.000 0.261 347 N C -1.307 174.235 175.510 0.053 0.000 1.001 347 N CA 1.062 54.156 53.050 0.073 0.000 0.764 347 N CB -1.303 37.226 38.487 0.069 0.000 0.898 347 N HN 0.763 nan 8.380 nan 0.000 0.544 348 N N -2.054 116.679 118.700 0.056 0.000 3.533 348 N HA 0.602 5.344 4.740 0.002 0.000 0.229 348 N C -0.692 174.861 175.510 0.071 0.000 1.418 348 N CA -0.302 52.785 53.050 0.060 0.000 0.880 348 N CB 0.955 39.472 38.487 0.051 0.000 1.415 348 N HN 0.357 nan 8.380 nan 0.000 0.491 349 G N -0.026 108.825 108.800 0.085 0.000 2.333 349 G HA2 0.410 4.371 3.960 0.002 0.000 0.288 349 G HA3 0.410 4.371 3.960 0.002 0.000 0.288 349 G C -2.180 172.790 174.900 0.118 0.000 1.286 349 G CA 0.001 45.154 45.100 0.089 0.000 0.865 349 G HN 0.801 nan 8.290 nan 0.000 0.506 350 V N -0.159 119.812 119.914 0.095 0.000 3.012 350 V HA 0.743 4.865 4.120 0.002 0.000 0.307 350 V C -0.193 175.849 176.094 -0.086 0.000 1.166 350 V CA -0.727 61.640 62.300 0.112 0.000 0.974 350 V CB 1.858 33.799 31.823 0.196 0.000 1.040 350 V HN 1.091 nan 8.190 nan 0.000 0.428 351 K N 3.444 123.544 120.400 -0.500 0.000 2.401 351 K HA 0.604 4.925 4.320 0.002 0.000 0.278 351 K C 0.029 176.543 176.600 -0.142 0.000 1.018 351 K CA 0.830 56.813 56.287 -0.506 0.000 0.981 351 K CB 0.801 32.667 32.500 -1.055 0.000 0.933 351 K HN 1.035 nan 8.250 nan 0.000 0.477 352 G N 2.267 111.052 108.800 -0.026 0.000 2.827 352 G HA2 0.683 4.644 3.960 0.002 0.000 0.296 352 G HA3 0.683 4.644 3.960 0.002 0.000 0.296 352 G C -1.598 173.398 174.900 0.161 0.000 1.362 352 G CA -0.819 44.340 45.100 0.099 0.000 0.809 352 G HN 0.665 nan 8.290 nan 0.000 0.522 353 F N -1.254 118.666 119.950 -0.051 0.000 2.779 353 F HA 0.869 5.397 4.527 0.002 0.000 0.316 353 F C -0.526 175.220 175.800 -0.090 0.000 1.164 353 F CA -0.822 57.127 58.000 -0.084 0.000 0.924 353 F CB 1.546 40.473 39.000 -0.122 0.000 1.348 353 F HN 1.172 nan 8.300 nan 0.000 0.467 354 S N -0.326 115.213 115.700 -0.268 0.000 2.587 354 S HA 0.690 5.161 4.470 0.002 0.000 0.269 354 S C -2.421 172.121 174.600 -0.096 0.000 1.154 354 S CA -0.792 57.239 58.200 -0.282 0.000 0.824 354 S CB 1.603 64.717 63.200 -0.143 0.000 1.118 354 S HN 0.830 nan 8.310 nan 0.000 0.462 355 Y N 0.774 121.173 120.300 0.164 0.000 2.376 355 Y HA 0.536 5.088 4.550 0.002 0.000 0.326 355 Y C -0.594 175.431 175.900 0.208 0.000 0.970 355 Y CA -0.740 57.440 58.100 0.133 0.000 1.248 355 Y CB 1.563 40.069 38.460 0.076 0.000 1.117 355 Y HN 0.591 nan 8.280 nan 0.000 0.476 356 L N 4.220 125.670 121.223 0.377 0.000 2.321 356 L HA 0.374 4.715 4.340 0.002 0.000 0.272 356 L C -0.479 176.560 176.870 0.281 0.000 1.050 356 L CA -0.173 54.829 54.840 0.270 0.000 0.893 356 L CB 0.673 42.851 42.059 0.197 0.000 1.272 356 L HN 0.539 nan 8.230 nan 0.000 0.435 357 D N 2.596 123.139 120.400 0.238 0.000 2.772 357 D HA 0.426 5.068 4.640 0.002 0.000 0.326 357 D C 0.841 177.224 176.300 0.140 0.000 1.207 357 D CA 0.549 54.669 54.000 0.200 0.000 0.777 357 D CB 0.681 41.609 40.800 0.213 0.000 1.169 357 D HN 0.583 nan 8.370 nan 0.000 0.506 358 G N 0.265 109.131 108.800 0.111 0.000 2.591 358 G HA2 -0.379 3.583 3.960 0.002 0.000 0.298 358 G HA3 -0.379 3.583 3.960 0.002 0.000 0.298 358 G C 1.383 176.323 174.900 0.067 0.000 1.195 358 G CA 1.120 46.266 45.100 0.077 0.000 0.989 358 G HN 0.987 nan 8.290 nan 0.000 0.551 359 V N -1.172 118.776 119.914 0.057 0.000 2.809 359 V HA 0.150 4.271 4.120 0.002 0.000 0.256 359 V C 1.670 177.804 176.094 0.067 0.000 1.080 359 V CA 2.575 64.901 62.300 0.042 0.000 1.102 359 V CB -0.479 31.368 31.823 0.039 0.000 0.705 359 V HN 0.790 nan 8.190 nan 0.000 0.475 360 N N 1.214 119.982 118.700 0.114 0.000 2.843 360 N HA 0.088 4.829 4.740 0.002 0.000 0.284 360 N C -0.224 175.456 175.510 0.283 0.000 1.274 360 N CA 0.170 53.336 53.050 0.193 0.000 1.045 360 N CB -0.679 37.894 38.487 0.143 0.000 1.370 360 N HN 0.563 nan 8.380 nan 0.000 0.525 361 T N 0.479 115.149 114.554 0.192 0.000 2.794 361 T HA 0.362 4.714 4.350 0.002 0.000 0.280 361 T C -0.989 173.792 174.700 0.135 0.000 0.987 361 T CA -0.229 62.000 62.100 0.215 0.000 0.993 361 T CB 0.525 69.454 68.868 0.102 0.000 0.939 361 T HN 0.190 nan 8.240 nan 0.000 0.449 362 W N 2.785 124.184 121.300 0.164 0.000 2.819 362 W HA 0.684 5.346 4.660 0.002 0.000 0.337 362 W C -0.999 175.527 176.519 0.011 0.000 1.077 362 W CA -0.848 56.587 57.345 0.151 0.000 1.226 362 W CB 1.145 30.822 29.460 0.361 0.000 1.419 362 W HN 0.360 nan 8.180 nan 0.000 0.502 363 L N 2.500 123.755 121.223 0.053 0.000 2.342 363 L HA 0.928 5.270 4.340 0.002 0.000 0.271 363 L C 0.563 177.235 176.870 -0.331 0.000 1.008 363 L CA -1.101 53.630 54.840 -0.180 0.000 0.818 363 L CB 1.623 43.581 42.059 -0.168 0.000 1.296 363 L HN 0.557 nan 8.230 nan 0.000 0.427 364 G N 1.362 109.790 108.800 -0.619 0.000 2.420 364 G HA2 0.856 4.817 3.960 0.002 0.000 0.331 364 G HA3 0.856 4.817 3.960 0.002 0.000 0.331 364 G C -1.119 173.426 174.900 -0.591 0.000 1.168 364 G CA -0.519 44.188 45.100 -0.655 0.000 0.936 364 G HN 0.757 nan 8.290 nan 0.000 0.479 365 R N -0.989 118.990 120.500 -0.867 0.000 2.709 365 R HA 0.573 4.915 4.340 0.002 0.000 0.270 365 R C -0.379 175.456 176.300 -0.774 0.000 1.038 365 R CA -0.928 54.797 56.100 -0.626 0.000 0.872 365 R CB 0.285 30.380 30.300 -0.341 0.000 1.259 365 R HN 0.657 nan 8.270 nan 0.000 0.473 366 T N -0.934 113.407 114.554 -0.355 0.000 2.898 366 T HA 0.303 4.655 4.350 0.002 0.000 0.301 366 T C 1.321 175.940 174.700 -0.134 0.000 1.049 366 T CA -0.743 61.269 62.100 -0.147 0.000 1.095 366 T CB 0.575 69.469 68.868 0.042 0.000 0.976 366 T HN 0.566 nan 8.240 nan 0.000 0.539 367 I N 0.742 121.274 120.570 -0.064 0.000 2.353 367 I HA -0.036 4.136 4.170 0.002 0.000 0.248 367 I C 1.931 178.033 176.117 -0.025 0.000 1.119 367 I CA 0.538 61.808 61.300 -0.050 0.000 1.417 367 I CB -0.274 37.714 38.000 -0.019 0.000 1.078 367 I HN 0.688 nan 8.210 nan 0.000 0.421 368 S N 1.336 117.039 115.700 0.006 0.000 2.564 368 S HA 0.154 4.626 4.470 0.002 0.000 0.278 368 S C 1.067 175.679 174.600 0.021 0.000 1.333 368 S CA -0.555 57.658 58.200 0.022 0.000 1.048 368 S CB 0.811 64.047 63.200 0.059 0.000 0.900 368 S HN 0.337 nan 8.310 nan 0.000 0.505 369 I N 1.874 122.454 120.570 0.017 0.000 3.645 369 I HA 0.365 4.537 4.170 0.002 0.000 0.300 369 I C 1.464 177.601 176.117 0.032 0.000 1.260 369 I CA 0.493 61.802 61.300 0.015 0.000 1.365 369 I CB -0.184 37.819 38.000 0.005 0.000 1.077 369 I HN 0.558 nan 8.210 nan 0.000 0.439 370 A N 0.913 123.760 122.820 0.045 0.000 2.140 370 A HA 0.401 4.722 4.320 0.002 0.000 0.209 370 A C 1.086 178.716 177.584 0.076 0.000 1.181 370 A CA 0.648 52.716 52.037 0.053 0.000 0.824 370 A CB -0.071 18.957 19.000 0.047 0.000 0.879 370 A HN 0.570 nan 8.150 nan 0.000 0.480 371 S N -1.504 114.260 115.700 0.106 0.000 2.671 371 S HA 0.564 5.035 4.470 0.002 0.000 0.277 371 S C -0.665 174.048 174.600 0.188 0.000 1.165 371 S CA -0.867 57.423 58.200 0.150 0.000 0.822 371 S CB 0.855 64.188 63.200 0.221 0.000 1.150 371 S HN 0.209 nan 8.310 nan 0.000 0.479 372 R N 1.762 122.396 120.500 0.223 0.000 4.164 372 R HA 0.328 4.669 4.340 0.002 0.000 0.195 372 R C -0.143 176.399 176.300 0.404 0.000 1.712 372 R CA -0.036 56.222 56.100 0.264 0.000 1.457 372 R CB -0.311 30.119 30.300 0.217 0.000 1.387 372 R HN 0.701 nan 8.270 nan 0.000 0.785 373 S N -0.444 115.444 115.700 0.314 0.000 2.521 373 S HA 0.767 5.238 4.470 0.002 0.000 0.295 373 S C 0.277 174.958 174.600 0.134 0.000 1.098 373 S CA -0.279 58.062 58.200 0.234 0.000 0.999 373 S CB 2.236 65.477 63.200 0.069 0.000 1.034 373 S HN 0.618 nan 8.310 nan 0.000 0.483 374 G N 0.984 109.855 108.800 0.119 0.000 2.856 374 G HA2 0.002 3.963 3.960 0.002 0.000 0.674 374 G HA3 0.002 3.963 3.960 0.002 0.000 0.674 374 G C -1.197 173.835 174.900 0.220 0.000 1.519 374 G CA -0.255 44.920 45.100 0.125 0.000 0.940 374 G HN 1.587 nan 8.290 nan 0.000 0.564 375 Y N 0.526 120.878 120.300 0.086 0.000 2.480 375 Y HA 0.550 5.102 4.550 0.002 0.000 0.329 375 Y C -0.245 175.699 175.900 0.074 0.000 1.127 375 Y CA -0.146 58.006 58.100 0.087 0.000 1.037 375 Y CB 1.668 40.211 38.460 0.138 0.000 1.320 375 Y HN 1.060 nan 8.280 nan 0.000 0.446 376 E N 4.887 124.952 120.200 -0.226 0.000 2.383 376 E HA 0.597 4.949 4.350 0.002 0.000 0.275 376 E C -1.709 174.804 176.600 -0.145 0.000 0.918 376 E CA -1.275 55.093 56.400 -0.054 0.000 0.764 376 E CB 2.362 32.032 29.700 -0.050 0.000 1.252 376 E HN 0.353 nan 8.360 nan 0.000 0.449 377 M N 2.284 121.895 119.600 0.018 0.000 2.336 377 M HA 0.479 4.961 4.480 0.002 0.000 0.342 377 M C -0.998 175.429 176.300 0.211 0.000 1.128 377 M CA -0.775 54.556 55.300 0.051 0.000 1.016 377 M CB 1.054 33.660 32.600 0.011 0.000 1.665 377 M HN 0.614 nan 8.290 nan 0.000 0.445 378 L N 2.378 123.668 121.223 0.112 0.000 2.406 378 L HA 0.468 4.809 4.340 0.002 0.000 0.272 378 L C -0.029 176.615 176.870 -0.377 0.000 0.980 378 L CA -0.653 54.130 54.840 -0.094 0.000 0.831 378 L CB 2.256 44.240 42.059 -0.126 0.000 1.253 378 L HN 0.635 nan 8.230 nan 0.000 0.406 379 K N 3.205 123.056 120.400 -0.915 0.000 2.338 379 K HA 0.389 4.711 4.320 0.002 0.000 0.290 379 K C -1.042 175.229 176.600 -0.549 0.000 1.069 379 K CA -0.265 55.258 56.287 -1.274 0.000 0.941 379 K CB 0.660 32.190 32.500 -1.617 0.000 1.023 379 K HN 0.396 nan 8.250 nan 0.000 0.477 380 V N 7.591 127.285 119.914 -0.367 0.000 2.276 380 V HA 0.219 4.341 4.120 0.002 0.000 0.268 380 V C -2.304 173.709 176.094 -0.134 0.000 1.032 380 V CA -2.143 60.037 62.300 -0.201 0.000 0.810 380 V CB 0.834 32.570 31.823 -0.146 0.000 1.060 380 V HN 0.800 nan 8.190 nan 0.000 0.446 381 P HA 0.038 nan 4.420 nan 0.000 0.261 381 P C 0.610 177.894 177.300 -0.028 0.000 1.173 381 P CA 0.672 63.738 63.100 -0.057 0.000 0.760 381 P CB 0.144 31.816 31.700 -0.047 0.000 0.783 382 N N 1.282 119.984 118.700 0.002 0.000 2.693 382 N HA -0.288 4.453 4.740 0.002 0.000 0.249 382 N C 1.149 176.663 175.510 0.006 0.000 1.119 382 N CA 1.034 54.093 53.050 0.014 0.000 0.717 382 N CB -1.476 37.017 38.487 0.010 0.000 1.071 382 N HN 0.517 nan 8.380 nan 0.000 0.555 383 A N 1.145 123.963 122.820 -0.005 0.000 1.896 383 A HA -0.224 4.097 4.320 0.002 0.000 0.220 383 A C 2.203 179.791 177.584 0.007 0.000 1.206 383 A CA 1.812 53.840 52.037 -0.013 0.000 0.647 383 A CB -0.530 18.455 19.000 -0.025 0.000 0.828 383 A HN 0.411 nan 8.150 nan 0.000 0.455 384 L N 0.077 121.316 121.223 0.028 0.000 2.137 384 L HA -0.197 4.145 4.340 0.002 0.000 0.213 384 L C 2.215 179.107 176.870 0.037 0.000 1.085 384 L CA 3.049 57.913 54.840 0.040 0.000 0.760 384 L CB -1.073 41.018 42.059 0.054 0.000 0.893 384 L HN 0.706 nan 8.230 nan 0.000 0.434 385 T N -5.206 109.365 114.554 0.029 0.000 2.975 385 T HA 0.071 4.423 4.350 0.002 0.000 0.257 385 T C 0.597 175.307 174.700 0.016 0.000 1.003 385 T CA -0.353 61.763 62.100 0.026 0.000 0.932 385 T CB 0.260 69.144 68.868 0.026 0.000 1.087 385 T HN 0.155 nan 8.240 nan 0.000 0.512 386 D N 3.157 123.561 120.400 0.008 0.000 2.412 386 D HA 0.157 4.798 4.640 0.002 0.000 0.224 386 D C 0.155 176.449 176.300 -0.011 0.000 1.093 386 D CA -0.399 53.600 54.000 -0.003 0.000 0.850 386 D CB 1.162 41.956 40.800 -0.010 0.000 1.046 386 D HN 0.299 nan 8.370 nan 0.000 0.507 387 D N 2.566 122.961 120.400 -0.008 0.000 2.338 387 D HA -0.068 4.573 4.640 0.002 0.000 0.239 387 D C 0.449 176.730 176.300 -0.032 0.000 1.095 387 D CA 0.282 54.273 54.000 -0.016 0.000 0.888 387 D CB 0.187 40.986 40.800 -0.003 0.000 0.899 387 D HN 0.337 nan 8.370 nan 0.000 0.525 388 K N -0.178 120.203 120.400 -0.032 0.000 2.520 388 K HA 0.081 4.403 4.320 0.002 0.000 0.206 388 K C -0.116 176.457 176.600 -0.044 0.000 1.122 388 K CA -0.197 56.067 56.287 -0.038 0.000 1.045 388 K CB 1.121 33.605 32.500 -0.027 0.000 0.932 388 K HN 0.067 nan 8.250 nan 0.000 0.571 389 S N 1.603 117.275 115.700 -0.046 0.000 2.533 389 S HA 0.236 4.707 4.470 0.002 0.000 0.282 389 S C -0.015 174.544 174.600 -0.069 0.000 1.304 389 S CA -0.365 57.803 58.200 -0.053 0.000 1.063 389 S CB 1.049 64.220 63.200 -0.048 0.000 0.881 389 S HN -0.046 nan 8.310 nan 0.000 0.493 390 K N 1.919 122.277 120.400 -0.071 0.000 2.295 390 K HA 0.564 4.885 4.320 0.002 0.000 0.239 390 K C -2.918 173.625 176.600 -0.094 0.000 0.991 390 K CA -2.432 53.807 56.287 -0.080 0.000 0.845 390 K CB 0.886 33.347 32.500 -0.066 0.000 1.197 390 K HN 0.313 nan 8.250 nan 0.000 0.441 391 P HA -0.007 nan 4.420 nan 0.000 0.266 391 P C 0.370 177.605 177.300 -0.109 0.000 1.193 391 P CA 0.469 63.494 63.100 -0.126 0.000 0.770 391 P CB 0.449 32.086 31.700 -0.105 0.000 0.836 392 T N -1.727 112.743 114.554 -0.140 0.000 3.041 392 T HA 0.238 4.589 4.350 0.002 0.000 0.276 392 T C 0.161 174.817 174.700 -0.074 0.000 0.948 392 T CA -0.149 61.895 62.100 -0.093 0.000 0.885 392 T CB 0.227 69.042 68.868 -0.088 0.000 1.175 392 T HN 0.478 nan 8.240 nan 0.000 0.529 393 Q N -0.981 118.741 119.800 -0.130 0.000 2.702 393 Q HA 0.552 4.894 4.340 0.002 0.000 0.289 393 Q C -1.816 174.138 176.000 -0.077 0.000 0.923 393 Q CA -0.656 55.123 55.803 -0.041 0.000 0.787 393 Q CB 1.526 30.285 28.738 0.034 0.000 1.476 393 Q HN 0.472 nan 8.270 nan 0.000 0.402 394 G N 0.692 109.585 108.800 0.156 0.000 2.559 394 G HA2 0.510 4.471 3.960 0.002 0.000 0.291 394 G HA3 0.510 4.471 3.960 0.002 0.000 0.291 394 G C -2.166 172.986 174.900 0.420 0.000 1.424 394 G CA -0.378 44.878 45.100 0.260 0.000 0.786 394 G HN 0.436 nan 8.290 nan 0.000 0.485 395 Q N -0.448 119.599 119.800 0.412 0.000 2.327 395 Q HA 0.508 4.850 4.340 0.002 0.000 0.265 395 Q C -1.252 174.921 176.000 0.289 0.000 0.993 395 Q CA -0.530 55.502 55.803 0.382 0.000 0.885 395 Q CB 1.943 30.986 28.738 0.510 0.000 1.379 395 Q HN 0.569 nan 8.270 nan 0.000 0.408 396 T N 4.776 119.483 114.554 0.255 0.000 2.856 396 T HA 0.304 4.656 4.350 0.002 0.000 0.292 396 T C 0.867 175.746 174.700 0.298 0.000 0.980 396 T CA -0.381 61.852 62.100 0.223 0.000 1.091 396 T CB 0.529 69.499 68.868 0.171 0.000 0.936 396 T HN 0.486 nan 8.240 nan 0.000 0.503 397 I N 1.967 122.735 120.570 0.330 0.000 3.445 397 I HA 0.205 4.376 4.170 0.002 0.000 0.288 397 I C 0.390 176.728 176.117 0.368 0.000 1.198 397 I CA 0.616 62.166 61.300 0.418 0.000 1.417 397 I CB -0.014 38.278 38.000 0.488 0.000 1.205 397 I HN 0.296 nan 8.210 nan 0.000 0.448 398 V N 2.791 122.882 119.914 0.296 0.000 2.686 398 V HA 0.378 4.499 4.120 0.002 0.000 0.306 398 V C -0.023 176.148 176.094 0.129 0.000 1.065 398 V CA -0.749 61.675 62.300 0.206 0.000 0.894 398 V CB 2.826 34.793 31.823 0.240 0.000 1.004 398 V HN 0.017 nan 8.190 nan 0.000 0.424 399 L N 2.610 123.863 121.223 0.050 0.000 2.467 399 L HA 0.219 4.560 4.340 0.002 0.000 0.270 399 L C 1.575 178.434 176.870 -0.019 0.000 1.205 399 L CA -0.089 54.755 54.840 0.008 0.000 0.828 399 L CB 0.199 42.237 42.059 -0.035 0.000 1.101 399 L HN 0.740 nan 8.230 nan 0.000 0.479 400 N N 0.140 118.823 118.700 -0.029 0.000 2.635 400 N HA -0.116 4.625 4.740 0.002 0.000 0.191 400 N C 1.027 176.451 175.510 -0.143 0.000 1.155 400 N CA 0.995 54.010 53.050 -0.057 0.000 0.927 400 N CB 0.073 38.536 38.487 -0.040 0.000 0.976 400 N HN 0.751 nan 8.380 nan 0.000 0.448 401 T N -4.191 110.262 114.554 -0.167 0.000 3.176 401 T HA 0.276 4.627 4.350 0.002 0.000 0.263 401 T C -0.303 174.180 174.700 -0.363 0.000 1.021 401 T CA -0.594 61.351 62.100 -0.260 0.000 0.905 401 T CB 0.304 69.066 68.868 -0.176 0.000 1.057 401 T HN -0.138 nan 8.240 nan 0.000 0.558 402 D N 0.399 120.602 120.400 -0.327 0.000 2.671 402 D HA 0.310 4.951 4.640 0.002 0.000 0.232 402 D C -0.966 175.189 176.300 -0.241 0.000 1.114 402 D CA -0.598 53.217 54.000 -0.308 0.000 0.858 402 D CB 1.585 42.325 40.800 -0.101 0.000 1.544 402 D HN 0.350 nan 8.370 nan 0.000 0.471 403 W N 1.316 122.650 121.300 0.057 0.000 2.218 403 W HA 0.263 4.924 4.660 0.002 0.000 0.326 403 W C 1.359 177.938 176.519 0.101 0.000 1.276 403 W CA -0.355 57.032 57.345 0.069 0.000 1.210 403 W CB 0.862 30.351 29.460 0.048 0.000 1.143 403 W HN 0.297 nan 8.180 nan 0.000 0.563 404 S N 1.713 117.659 115.700 0.411 0.000 4.225 404 S HA 0.973 5.444 4.470 0.002 0.000 0.215 404 S C 0.310 175.079 174.600 0.282 0.000 1.051 404 S CA -0.076 58.314 58.200 0.317 0.000 1.729 404 S CB 1.127 64.547 63.200 0.367 0.000 0.892 404 S HN 0.956 nan 8.310 nan 0.000 0.720 405 G N -0.626 108.353 108.800 0.298 0.000 2.403 405 G HA2 0.284 4.245 3.960 0.002 0.000 0.223 405 G HA3 0.284 4.245 3.960 0.002 0.000 0.223 405 G C -1.619 173.526 174.900 0.408 0.000 1.287 405 G CA -0.758 44.517 45.100 0.292 0.000 0.982 405 G HN 0.537 nan 8.290 nan 0.000 0.471 406 Y N 1.547 121.959 120.300 0.185 0.000 2.607 406 Y HA 0.444 4.996 4.550 0.002 0.000 0.348 406 Y C 1.297 177.299 175.900 0.169 0.000 1.261 406 Y CA -0.029 58.193 58.100 0.204 0.000 1.480 406 Y CB 0.776 39.378 38.460 0.237 0.000 1.358 406 Y HN 0.917 nan 8.280 nan 0.000 0.630 407 S N 0.016 115.838 115.700 0.203 0.000 2.543 407 S HA 0.868 5.339 4.470 0.002 0.000 0.271 407 S C -0.551 173.899 174.600 -0.251 0.000 1.148 407 S CA -0.422 57.691 58.200 -0.145 0.000 0.914 407 S CB 1.826 65.058 63.200 0.054 0.000 1.096 407 S HN 1.002 nan 8.310 nan 0.000 0.471 408 G N 0.758 108.913 108.800 -1.074 0.000 2.695 408 G HA2 0.724 4.685 3.960 0.002 0.000 0.290 408 G HA3 0.724 4.685 3.960 0.002 0.000 0.290 408 G C -0.859 173.672 174.900 -0.615 0.000 1.410 408 G CA -0.517 44.279 45.100 -0.507 0.000 0.844 408 G HN 1.366 nan 8.290 nan 0.000 0.478 409 S N -0.986 114.597 115.700 -0.195 0.000 2.608 409 S HA 0.896 5.367 4.470 0.002 0.000 0.291 409 S C -0.665 174.112 174.600 0.294 0.000 1.146 409 S CA -0.612 57.538 58.200 -0.082 0.000 1.043 409 S CB 1.345 64.498 63.200 -0.078 0.000 1.037 409 S HN 1.748 nan 8.310 nan 0.000 0.520 410 F N -1.338 118.667 119.950 0.091 0.000 2.719 410 F HA 0.788 5.316 4.527 0.002 0.000 0.309 410 F C -1.553 174.235 175.800 -0.021 0.000 1.138 410 F CA -1.311 56.748 58.000 0.099 0.000 0.943 410 F CB 1.161 40.224 39.000 0.106 0.000 1.304 410 F HN 0.618 nan 8.300 nan 0.000 0.445 411 M N 1.687 121.152 119.600 -0.225 0.000 2.520 411 M HA 0.239 4.721 4.480 0.002 0.000 0.283 411 M C -1.846 174.173 176.300 -0.467 0.000 1.237 411 M CA -0.620 54.311 55.300 -0.615 0.000 0.885 411 M CB 2.317 34.370 32.600 -0.912 0.000 1.727 411 M HN 0.757 nan 8.290 nan 0.000 0.468 412 D N 1.275 121.473 120.400 -0.336 0.000 2.517 412 D HA 0.161 4.802 4.640 0.002 0.000 0.220 412 D C 0.110 176.300 176.300 -0.183 0.000 1.158 412 D CA 0.072 54.054 54.000 -0.031 0.000 0.992 412 D CB 0.075 40.933 40.800 0.097 0.000 1.058 412 D HN 0.380 nan 8.370 nan 0.000 0.516 413 Y N 0.853 120.984 120.300 -0.282 0.000 2.716 413 Y HA -0.057 4.495 4.550 0.002 0.000 0.302 413 Y C 1.168 176.661 175.900 -0.679 0.000 1.160 413 Y CA 0.435 58.103 58.100 -0.719 0.000 1.362 413 Y CB 0.007 37.685 38.460 -1.303 0.000 0.988 413 Y HN 0.521 nan 8.280 nan 0.000 0.546 414 W N -0.883 120.536 121.300 0.199 0.000 2.653 414 W HA 0.581 5.242 4.660 0.002 0.000 0.391 414 W C 0.427 177.013 176.519 0.112 0.000 0.962 414 W CA -0.663 56.775 57.345 0.155 0.000 1.900 414 W CB -0.294 29.224 29.460 0.098 0.000 1.176 414 W HN -0.156 nan 8.180 nan 0.000 0.582 415 A N 1.805 124.762 122.820 0.228 0.000 2.313 415 A HA 0.316 4.637 4.320 0.002 0.000 0.261 415 A C 0.845 178.497 177.584 0.114 0.000 1.090 415 A CA -0.142 51.989 52.037 0.156 0.000 0.807 415 A CB 0.476 19.539 19.000 0.106 0.000 1.055 415 A HN 0.182 nan 8.150 nan 0.000 0.492 416 E N 0.333 120.581 120.200 0.080 0.000 2.392 416 E HA 0.505 4.857 4.350 0.002 0.000 0.256 416 E C 0.372 176.985 176.600 0.022 0.000 1.145 416 E CA 0.326 56.756 56.400 0.051 0.000 0.929 416 E CB 0.328 30.051 29.700 0.039 0.000 0.998 416 E HN 1.961 nan 8.360 nan 0.000 0.442 417 G N 1.205 110.007 108.800 0.002 0.000 2.353 417 G HA2 -0.125 3.836 3.960 0.002 0.000 0.615 417 G HA3 -0.125 3.836 3.960 0.002 0.000 0.615 417 G C 0.057 174.926 174.900 -0.052 0.000 1.280 417 G CA 0.065 45.149 45.100 -0.026 0.000 1.000 417 G HN 0.598 nan 8.290 nan 0.000 0.516 418 E N -1.291 118.865 120.200 -0.074 0.000 2.447 418 E HA 0.224 4.575 4.350 0.002 0.000 0.204 418 E C 1.198 177.702 176.600 -0.160 0.000 0.977 418 E CA 1.244 57.585 56.400 -0.098 0.000 0.950 418 E CB -0.128 29.530 29.700 -0.070 0.000 0.975 418 E HN 1.443 nan 8.360 nan 0.000 0.496 419 c N -0.411 118.093 118.600 -0.160 0.000 3.044 419 c HA 0.761 5.333 4.570 0.002 0.000 0.315 419 c C -0.634 173.357 174.090 -0.166 0.000 1.320 419 c CA -1.294 54.915 56.329 -0.199 0.000 1.582 419 c CB 0.273 42.711 42.510 -0.120 0.000 2.039 419 c HN 0.096 nan 8.230 nan 0.000 0.466 420 Y N 0.623 120.874 120.300 -0.083 0.000 2.327 420 Y HA 0.535 5.086 4.550 0.002 0.000 0.336 420 Y C 0.941 176.710 175.900 -0.218 0.000 1.035 420 Y CA -0.243 57.770 58.100 -0.145 0.000 1.165 420 Y CB 0.524 38.925 38.460 -0.098 0.000 1.181 420 Y HN 0.698 nan 8.280 nan 0.000 0.494 421 R N 2.731 123.176 120.500 -0.092 0.000 2.220 421 R HA 0.587 4.928 4.340 0.002 0.000 0.340 421 R C -0.334 175.739 176.300 -0.379 0.000 1.076 421 R CA -0.478 55.484 56.100 -0.230 0.000 0.920 421 R CB 0.154 30.348 30.300 -0.177 0.000 1.062 421 R HN 0.836 nan 8.270 nan 0.000 0.469 422 A N 4.226 126.741 122.820 -0.509 0.000 2.524 422 A HA 0.216 4.537 4.320 0.002 0.000 0.250 422 A C -0.339 176.961 177.584 -0.473 0.000 1.078 422 A CA -0.200 51.389 52.037 -0.748 0.000 0.761 422 A CB 0.013 18.218 19.000 -1.325 0.000 1.012 422 A HN 0.859 nan 8.150 nan 0.000 0.500 423 c N 1.116 119.417 118.600 -0.499 0.000 3.044 423 c HA 0.959 5.530 4.570 0.002 0.000 0.315 423 c C -0.602 173.226 174.090 -0.438 0.000 1.320 423 c CA -0.466 55.482 56.329 -0.635 0.000 1.582 423 c CB 1.206 42.756 42.510 -1.600 0.000 2.039 423 c HN 1.067 nan 8.230 nan 0.000 0.466 424 F N -0.174 119.489 119.950 -0.479 0.000 2.719 424 F HA 0.722 5.251 4.527 0.002 0.000 0.309 424 F C -1.456 174.307 175.800 -0.063 0.000 1.138 424 F CA -1.208 56.535 58.000 -0.429 0.000 0.943 424 F CB 0.697 39.072 39.000 -1.043 0.000 1.304 424 F HN 0.723 nan 8.300 nan 0.000 0.445 425 Y N 0.190 120.463 120.300 -0.046 0.000 2.570 425 Y HA 0.908 5.459 4.550 0.002 0.000 0.345 425 Y C -1.988 173.876 175.900 -0.060 0.000 1.014 425 Y CA -2.089 55.911 58.100 -0.165 0.000 1.063 425 Y CB 1.717 40.070 38.460 -0.179 0.000 1.272 425 Y HN 0.615 nan 8.280 nan 0.000 0.477 426 V N 2.174 122.079 119.914 -0.015 0.000 2.525 426 V HA 0.255 4.377 4.120 0.002 0.000 0.299 426 V C -0.638 175.535 176.094 0.132 0.000 1.034 426 V CA -1.005 61.253 62.300 -0.070 0.000 0.863 426 V CB 1.528 33.201 31.823 -0.250 0.000 0.999 426 V HN 0.893 nan 8.190 nan 0.000 0.423 427 E N 5.072 125.411 120.200 0.231 0.000 2.257 427 E HA 0.328 4.679 4.350 0.002 0.000 0.278 427 E C -1.104 175.594 176.600 0.163 0.000 1.049 427 E CA -0.439 56.083 56.400 0.203 0.000 0.876 427 E CB 0.766 30.612 29.700 0.243 0.000 1.035 427 E HN 0.627 nan 8.360 nan 0.000 0.419 428 L N 7.209 128.516 121.223 0.141 0.000 2.314 428 L HA 0.358 4.699 4.340 0.002 0.000 0.275 428 L C 0.062 177.027 176.870 0.158 0.000 1.068 428 L CA -0.545 54.397 54.840 0.170 0.000 0.894 428 L CB 0.353 42.511 42.059 0.166 0.000 1.275 428 L HN 0.534 nan 8.230 nan 0.000 0.432 429 I N 3.715 124.374 120.570 0.149 0.000 2.588 429 I HA 0.181 4.352 4.170 0.002 0.000 0.283 429 I C 0.288 176.452 176.117 0.079 0.000 1.119 429 I CA -0.000 61.348 61.300 0.080 0.000 1.419 429 I CB 0.344 38.346 38.000 0.002 0.000 1.394 429 I HN 0.502 nan 8.210 nan 0.000 0.562 430 R N 3.799 124.348 120.500 0.083 0.000 2.795 430 R HA 0.770 5.112 4.340 0.002 0.000 0.275 430 R C 0.022 176.308 176.300 -0.024 0.000 0.981 430 R CA -0.497 55.653 56.100 0.083 0.000 0.917 430 R CB 1.490 31.950 30.300 0.266 0.000 1.202 430 R HN 0.908 nan 8.270 nan 0.000 0.469 431 G N 1.591 110.176 108.800 -0.360 0.000 2.512 431 G HA2 -0.221 3.740 3.960 0.002 0.000 0.210 431 G HA3 -0.221 3.740 3.960 0.002 0.000 0.210 431 G C -0.877 173.743 174.900 -0.468 0.000 1.295 431 G CA -0.758 43.945 45.100 -0.661 0.000 0.934 431 G HN 0.511 nan 8.290 nan 0.000 0.554 432 R N 1.270 121.523 120.500 -0.412 0.000 2.734 432 R HA 0.283 4.624 4.340 0.002 0.000 0.266 432 R C -1.146 174.991 176.300 -0.272 0.000 1.044 432 R CA -0.494 55.408 56.100 -0.330 0.000 1.128 432 R CB 0.714 30.851 30.300 -0.273 0.000 1.010 432 R HN 0.461 nan 8.270 nan 0.000 0.461 433 P HA -0.017 nan 4.420 nan 0.000 0.239 433 P C 0.221 177.335 177.300 -0.310 0.000 1.188 433 P CA 0.704 63.652 63.100 -0.255 0.000 0.794 433 P CB 0.412 32.003 31.700 -0.183 0.000 0.937 434 K N 0.843 120.982 120.400 -0.436 0.000 2.097 434 K HA -0.036 4.285 4.320 0.002 0.000 0.205 434 K C 0.721 177.089 176.600 -0.388 0.000 1.050 434 K CA 1.009 56.973 56.287 -0.537 0.000 0.938 434 K CB -0.151 31.635 32.500 -1.191 0.000 0.718 434 K HN 0.412 nan 8.250 nan 0.000 0.442 435 E N 1.547 121.501 120.200 -0.409 0.000 2.683 435 E HA 0.028 4.379 4.350 0.002 0.000 0.224 435 E C -0.729 175.626 176.600 -0.409 0.000 1.046 435 E CA -0.215 55.991 56.400 -0.323 0.000 0.811 435 E CB 0.608 30.129 29.700 -0.299 0.000 1.296 435 E HN 0.166 nan 8.360 nan 0.000 0.421 436 D N 0.897 121.077 120.400 -0.366 0.000 2.324 436 D HA -0.075 4.567 4.640 0.002 0.000 0.235 436 D C 1.045 177.025 176.300 -0.534 0.000 1.095 436 D CA 0.000 53.726 54.000 -0.458 0.000 0.871 436 D CB 0.339 40.906 40.800 -0.389 0.000 0.906 436 D HN -0.012 nan 8.370 nan 0.000 0.522 437 K N 0.280 120.425 120.400 -0.426 0.000 2.217 437 K HA 0.032 4.354 4.320 0.002 0.000 0.202 437 K C 1.047 177.371 176.600 -0.461 0.000 1.051 437 K CA 0.470 56.540 56.287 -0.362 0.000 0.952 437 K CB -0.038 32.337 32.500 -0.209 0.000 0.736 437 K HN 0.383 nan 8.250 nan 0.000 0.453 438 V N -3.464 116.091 119.914 -0.599 0.000 3.093 438 V HA 0.354 4.475 4.120 0.002 0.000 0.320 438 V C 0.183 175.823 176.094 -0.758 0.000 1.093 438 V CA -1.008 60.902 62.300 -0.650 0.000 1.016 438 V CB 1.119 32.259 31.823 -1.139 0.000 1.096 438 V HN 0.146 nan 8.190 nan 0.000 0.452 439 W N 0.440 121.553 121.300 -0.313 0.000 3.239 439 W HA 0.398 5.059 4.660 0.002 0.000 0.348 439 W C 0.503 176.966 176.519 -0.093 0.000 1.183 439 W CA -0.631 56.616 57.345 -0.165 0.000 1.819 439 W CB 0.265 29.698 29.460 -0.044 0.000 1.091 439 W HN 0.780 nan 8.180 nan 0.000 0.629 440 W N -0.378 120.939 121.300 0.028 0.000 2.671 440 W HA 0.792 5.453 4.660 0.003 0.000 0.360 440 W C -0.811 175.640 176.519 -0.113 0.000 1.128 440 W CA -1.136 56.187 57.345 -0.038 0.000 1.184 440 W CB 0.413 29.840 29.460 -0.056 0.000 1.415 440 W HN -0.513 nan 8.180 nan 0.000 0.604 441 T N 1.634 116.401 114.554 0.355 0.000 2.949 441 T HA 0.370 4.722 4.350 0.002 0.000 0.300 441 T C -0.762 174.087 174.700 0.249 0.000 0.988 441 T CA -0.181 62.045 62.100 0.210 0.000 0.993 441 T CB 1.826 70.706 68.868 0.020 0.000 0.984 441 T HN 0.513 nan 8.240 nan 0.000 0.442 442 S N 2.797 118.674 115.700 0.295 0.000 2.998 442 S HA 0.889 5.361 4.470 0.002 0.000 0.321 442 S C -1.466 173.181 174.600 0.079 0.000 1.171 442 S CA -0.658 57.593 58.200 0.085 0.000 0.882 442 S CB 1.346 64.464 63.200 -0.136 0.000 1.301 442 S HN 1.011 nan 8.310 nan 0.000 0.629 443 N N -0.982 117.734 118.700 0.028 0.000 3.355 443 N HA 0.498 5.240 4.740 0.002 0.000 0.238 443 N C -1.238 174.302 175.510 0.050 0.000 1.466 443 N CA -0.313 52.773 53.050 0.059 0.000 0.882 443 N CB 1.094 39.614 38.487 0.054 0.000 1.406 443 N HN 0.670 nan 8.380 nan 0.000 0.500 444 S N -0.414 115.336 115.700 0.082 0.000 2.810 444 S HA 0.789 5.261 4.470 0.002 0.000 0.315 444 S C -0.929 173.715 174.600 0.074 0.000 1.138 444 S CA -0.837 57.420 58.200 0.094 0.000 0.889 444 S CB 0.917 64.187 63.200 0.118 0.000 1.236 444 S HN 0.590 nan 8.310 nan 0.000 0.548 445 I N 0.411 121.016 120.570 0.058 0.000 2.689 445 I HA 0.683 4.855 4.170 0.002 0.000 0.299 445 I C -1.273 174.833 176.117 -0.018 0.000 1.059 445 I CA -1.098 60.160 61.300 -0.070 0.000 1.055 445 I CB 2.206 39.923 38.000 -0.471 0.000 1.243 445 I HN 0.522 nan 8.210 nan 0.000 0.425 446 V N 4.128 124.014 119.914 -0.046 0.000 2.709 446 V HA 0.690 4.812 4.120 0.002 0.000 0.308 446 V C -0.980 175.027 176.094 -0.144 0.000 1.062 446 V CA -0.045 62.214 62.300 -0.069 0.000 0.901 446 V CB 2.259 34.057 31.823 -0.040 0.000 1.003 446 V HN 0.772 nan 8.190 nan 0.000 0.425 447 S N 6.934 122.536 115.700 -0.163 0.000 2.549 447 S HA 0.873 5.344 4.470 0.002 0.000 0.280 447 S C -1.106 173.315 174.600 -0.298 0.000 1.109 447 S CA -0.720 57.378 58.200 -0.169 0.000 0.905 447 S CB 1.491 64.840 63.200 0.247 0.000 1.081 447 S HN 0.710 nan 8.310 nan 0.000 0.477 448 M N 2.525 121.748 119.600 -0.628 0.000 2.550 448 M HA 0.540 5.021 4.480 0.002 0.000 0.292 448 M C -1.257 174.782 176.300 -0.436 0.000 1.221 448 M CA -0.532 54.461 55.300 -0.512 0.000 0.873 448 M CB 1.297 33.603 32.600 -0.491 0.000 1.727 448 M HN 0.604 nan 8.290 nan 0.000 0.459 449 c N 0.514 118.837 118.600 -0.461 0.000 2.848 449 c HA 0.749 5.321 4.570 0.002 0.000 0.317 449 c C 0.604 174.472 174.090 -0.370 0.000 1.260 449 c CA -0.643 55.441 56.329 -0.408 0.000 1.656 449 c CB 2.212 44.422 42.510 -0.500 0.000 2.174 449 c HN 1.005 nan 8.230 nan 0.000 0.479 450 S N 1.015 116.416 115.700 -0.497 0.000 2.617 450 S HA 0.608 5.079 4.470 0.002 0.000 0.269 450 S C -0.347 174.027 174.600 -0.377 0.000 1.292 450 S CA -0.259 57.409 58.200 -0.886 0.000 1.010 450 S CB 1.237 63.629 63.200 -1.348 0.000 0.944 450 S HN 0.960 nan 8.310 nan 0.000 0.536 451 S N 0.045 115.482 115.700 -0.437 0.000 2.542 451 S HA 0.513 4.984 4.470 0.002 0.000 0.293 451 S C 0.805 175.185 174.600 -0.367 0.000 1.089 451 S CA -0.155 57.890 58.200 -0.258 0.000 0.961 451 S CB 1.347 64.468 63.200 -0.132 0.000 1.062 451 S HN 1.025 nan 8.310 nan 0.000 0.483 452 T N 0.296 114.686 114.554 -0.274 0.000 3.148 452 T HA 0.242 4.593 4.350 0.002 0.000 0.253 452 T C 0.257 174.790 174.700 -0.278 0.000 1.134 452 T CA 0.109 62.046 62.100 -0.273 0.000 1.051 452 T CB -0.177 68.589 68.868 -0.171 0.000 0.959 452 T HN 0.505 nan 8.240 nan 0.000 0.525 453 E N 0.845 120.901 120.200 -0.240 0.000 2.254 453 E HA 0.413 4.764 4.350 0.002 0.000 0.261 453 E C -1.062 175.381 176.600 -0.262 0.000 1.051 453 E CA -1.194 55.123 56.400 -0.138 0.000 0.902 453 E CB 0.680 30.357 29.700 -0.039 0.000 1.168 453 E HN 0.349 nan 8.360 nan 0.000 0.423 454 F N 1.257 121.215 119.950 0.012 0.000 2.395 454 F HA 0.245 4.773 4.527 0.002 0.000 0.347 454 F C 0.342 176.177 175.800 0.059 0.000 1.157 454 F CA -0.341 57.686 58.000 0.045 0.000 1.272 454 F CB 0.032 39.066 39.000 0.058 0.000 1.607 454 F HN 0.001 nan 8.300 nan 0.000 0.571 455 L N 1.630 122.935 121.223 0.137 0.000 2.439 455 L HA 0.328 4.670 4.340 0.002 0.000 0.269 455 L C 1.246 178.227 176.870 0.185 0.000 1.179 455 L CA -0.457 54.470 54.840 0.145 0.000 0.828 455 L CB 0.363 42.498 42.059 0.127 0.000 1.106 455 L HN 0.526 nan 8.230 nan 0.000 0.467 456 G N 1.656 110.550 108.800 0.156 0.000 2.544 456 G HA2 0.283 4.245 3.960 0.002 0.000 0.242 456 G HA3 0.283 4.245 3.960 0.002 0.000 0.242 456 G C -0.440 174.585 174.900 0.207 0.000 1.247 456 G CA -0.446 44.745 45.100 0.153 0.000 0.840 456 G HN 0.734 nan 8.290 nan 0.000 0.578 457 Q N -0.804 119.132 119.800 0.227 0.000 2.241 457 Q HA 0.696 5.037 4.340 0.002 0.000 0.262 457 Q C -1.315 174.896 176.000 0.351 0.000 1.014 457 Q CA -1.046 54.944 55.803 0.313 0.000 0.885 457 Q CB 2.272 31.195 28.738 0.309 0.000 1.311 457 Q HN 0.518 nan 8.270 nan 0.000 0.461 458 W N 1.311 122.706 121.300 0.160 0.000 3.074 458 W HA 0.311 4.973 4.660 0.002 0.000 0.332 458 W C -1.902 174.576 176.519 -0.068 0.000 1.253 458 W CA -0.884 56.435 57.345 -0.042 0.000 1.180 458 W CB 1.734 31.054 29.460 -0.232 0.000 1.445 458 W HN 0.884 nan 8.180 nan 0.000 0.573 459 D N 0.719 120.914 120.400 -0.342 0.000 2.198 459 D HA 0.353 4.995 4.640 0.002 0.000 0.247 459 D C -1.225 174.673 176.300 -0.671 0.000 1.010 459 D CA -0.376 53.462 54.000 -0.270 0.000 0.880 459 D CB 1.487 42.191 40.800 -0.159 0.000 1.209 459 D HN 0.344 nan 8.370 nan 0.000 0.451 460 W N 2.208 123.436 121.300 -0.120 0.000 2.433 460 W HA 0.301 4.962 4.660 0.003 0.000 0.288 460 W C -2.233 174.248 176.519 -0.063 0.000 0.986 460 W CA -1.703 55.563 57.345 -0.131 0.000 1.680 460 W CB 1.034 30.476 29.460 -0.031 0.000 1.615 460 W HN 0.161 nan 8.180 nan 0.000 0.416 461 P HA 0.022 nan 4.420 nan 0.000 0.274 461 P C 0.652 178.015 177.300 0.104 0.000 1.246 461 P CA 0.060 63.194 63.100 0.057 0.000 0.795 461 P CB 1.770 33.453 31.700 -0.028 0.000 1.006 462 D N 0.989 121.464 120.400 0.125 0.000 2.116 462 D HA -0.147 4.494 4.640 0.002 0.000 0.193 462 D C 1.497 177.876 176.300 0.132 0.000 0.998 462 D CA 2.885 56.973 54.000 0.146 0.000 0.836 462 D CB -0.679 40.224 40.800 0.172 0.000 0.951 462 D HN 0.699 nan 8.370 nan 0.000 0.449 463 G N -1.052 107.810 108.800 0.104 0.000 2.195 463 G HA2 -0.165 3.796 3.960 0.002 0.000 0.246 463 G HA3 -0.165 3.796 3.960 0.002 0.000 0.246 463 G C 0.427 175.403 174.900 0.125 0.000 0.984 463 G CA 0.543 45.697 45.100 0.090 0.000 0.633 463 G HN 0.790 nan 8.290 nan 0.000 0.525 464 A N 0.141 123.065 122.820 0.172 0.000 2.322 464 A HA 0.658 4.980 4.320 0.002 0.000 0.269 464 A C 0.524 178.217 177.584 0.181 0.000 1.094 464 A CA 0.080 52.262 52.037 0.243 0.000 0.807 464 A CB 0.652 19.865 19.000 0.354 0.000 1.047 464 A HN 0.237 nan 8.150 nan 0.000 0.487 465 K N 3.136 123.624 120.400 0.146 0.000 2.354 465 K HA 0.230 4.551 4.320 0.002 0.000 0.257 465 K C 0.562 177.186 176.600 0.040 0.000 1.062 465 K CA -0.602 55.621 56.287 -0.107 0.000 0.971 465 K CB 0.430 32.533 32.500 -0.661 0.000 1.305 465 K HN 0.680 nan 8.250 nan 0.000 0.449 466 I N 2.689 123.347 120.570 0.148 0.000 2.300 466 I HA -0.295 3.876 4.170 0.002 0.000 0.252 466 I C 1.324 177.566 176.117 0.209 0.000 1.119 466 I CA 1.489 62.930 61.300 0.236 0.000 1.384 466 I CB -0.302 37.739 38.000 0.068 0.000 1.062 466 I HN 0.572 nan 8.210 nan 0.000 0.426 467 E N -0.166 120.048 120.200 0.023 0.000 2.209 467 E HA -0.213 4.139 4.350 0.002 0.000 0.196 467 E C 2.027 178.720 176.600 0.155 0.000 0.993 467 E CA 0.993 57.410 56.400 0.028 0.000 0.819 467 E CB -0.461 29.196 29.700 -0.071 0.000 0.745 467 E HN 0.482 nan 8.360 nan 0.000 0.477 468 Y N -1.096 119.256 120.300 0.087 0.000 2.352 468 Y HA -0.062 4.489 4.550 0.002 0.000 0.292 468 Y C 1.546 177.382 175.900 -0.106 0.000 1.136 468 Y CA 0.268 58.336 58.100 -0.054 0.000 1.227 468 Y CB -0.610 37.743 38.460 -0.179 0.000 0.991 468 Y HN 0.077 nan 8.280 nan 0.000 0.545 469 F N -1.132 118.992 119.950 0.290 0.000 2.811 469 F HA 0.054 4.582 4.527 0.002 0.000 0.301 469 F C 0.670 176.594 175.800 0.206 0.000 1.151 469 F CA -0.079 58.089 58.000 0.280 0.000 1.412 469 F CB -0.251 39.005 39.000 0.427 0.000 1.113 469 F HN -0.142 nan 8.300 nan 0.000 0.579 470 L N 0.000 121.392 121.223 0.282 0.000 2.949 470 L HA 0.000 4.341 4.340 0.002 0.000 0.249 470 L CA 0.000 54.951 54.840 0.185 0.000 0.813 470 L CB 0.000 42.132 42.059 0.122 0.000 0.961 470 L HN 0.000 nan 8.230 nan 0.000 0.502