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 1jdx_1_A DATA FIRST_RESID 64 DATA SEQUENCE CPVSSYNEWD PLEEVIVGRA ENACVPPFTI EVKANTYEKY WPFYQKQGGH DATA SEQUENCE YFPKDHLKKA VAEIEEMCNI LKTEGVTVRR PDPIDWSLKY KTPDFESTGL DATA SEQUENCE YSAMPRDILI VVGNEIIEAP MAWRSRFFEY RAYRSIIKDY FHRGAKWTTA DATA SEQUENCE PKPTMADELY NQDYPIHSVE DRHKLAAQGK FVTTEFEPCF DAADFIRAGR DATA SEQUENCE DIFAQRSQVT NYLGIEWMRR HLAPDYRVHI ISFKDPNPMH IDATFNIIGP DATA SEQUENCE GIVLSNPDRP CHQIDLFKKA GWTIITPPTP IIPDDHPLWM SSKWLSMNVL DATA SEQUENCE MLDEKRVMVD ANEVPIQKMF EKLGITTIKV NIRNANSLGG GFHCWTCDVR DATA SEQUENCE RRGTLQSYLD 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 64 C HA 0.000 nan 4.460 nan 0.000 0.325 64 C C 0.000 174.952 174.990 -0.063 0.000 1.270 64 C CA 0.000 59.000 59.018 -0.030 0.000 1.963 64 C CB 0.000 27.729 27.740 -0.019 0.000 2.134 65 P HA -0.082 nan 4.420 nan 0.000 0.218 65 P C -1.367 175.744 177.300 -0.315 0.000 1.149 65 P CA 0.721 63.722 63.100 -0.165 0.000 0.817 65 P CB 0.496 32.115 31.700 -0.134 0.000 0.785 66 V N -1.462 118.259 119.914 -0.322 0.000 2.439 66 V HA 0.330 nan 4.120 nan 0.000 0.282 66 V C -0.801 175.162 176.094 -0.220 0.000 1.039 66 V CA -0.255 61.846 62.300 -0.330 0.000 0.913 66 V CB 0.387 32.021 31.823 -0.314 0.000 0.983 66 V HN -0.681 7.340 8.190 -0.236 0.027 0.460 67 S N 8.603 124.159 115.700 -0.240 0.000 2.288 67 S HA 0.147 nan 4.470 nan 0.000 0.258 67 S C -2.699 171.705 174.600 -0.328 0.000 0.919 67 S CA 0.795 58.828 58.200 -0.278 0.000 1.010 67 S CB 0.635 63.742 63.200 -0.155 0.000 1.231 67 S HN 0.953 9.113 8.310 -0.251 0.000 0.403 68 S N 6.937 122.353 115.700 -0.474 0.000 2.668 68 S HA 0.356 nan 4.470 nan 0.000 0.277 68 S C -1.451 172.873 174.600 -0.461 0.000 1.170 68 S CA -0.146 57.837 58.200 -0.361 0.000 0.994 68 S CB 1.588 64.659 63.200 -0.216 0.000 1.051 68 S HN 0.012 7.987 8.310 -0.559 0.000 0.484 69 Y N 5.487 125.756 120.300 -0.053 0.000 2.444 69 Y HA 0.148 nan 4.550 nan 0.000 0.249 69 Y C -1.463 174.392 175.900 -0.076 0.000 1.134 69 Y CA -0.004 58.097 58.100 0.001 0.000 1.261 69 Y CB 1.189 39.694 38.460 0.075 0.000 1.143 69 Y HN 0.702 8.947 8.280 -0.059 0.000 0.523 70 N N -4.014 114.593 118.700 -0.155 0.000 3.364 70 N HA 0.113 nan 4.740 nan 0.000 0.294 70 N C -0.651 174.598 175.510 -0.436 0.000 1.562 70 N CA -0.638 52.131 53.050 -0.469 0.000 0.862 70 N CB 1.095 38.797 38.487 -1.309 0.000 1.691 70 N HN -0.889 7.391 8.380 -0.168 0.000 0.572 71 E N -3.036 116.895 120.200 -0.448 0.000 2.479 71 E HA 0.032 nan 4.350 nan 0.000 0.193 71 E C -0.664 175.993 176.600 0.095 0.000 1.049 71 E CA 0.993 57.388 56.400 -0.009 0.000 0.870 71 E CB -0.106 29.744 29.700 0.250 0.000 0.944 71 E HN 0.143 8.072 8.360 -0.720 0.000 0.492 72 W N -4.850 116.458 121.300 0.013 0.000 2.661 72 W HA 0.224 nan 4.660 nan 0.000 0.288 72 W C -0.718 175.796 176.519 -0.009 0.000 1.014 72 W CA -1.027 56.304 57.345 -0.023 0.000 1.396 72 W CB 0.774 30.184 29.460 -0.083 0.000 0.963 72 W HN -0.583 7.209 8.180 -0.976 -0.197 0.584 73 D N 2.632 122.945 120.400 -0.145 0.000 2.390 73 D HA 0.081 nan 4.640 nan 0.000 0.236 73 D C -1.443 174.874 176.300 0.028 0.000 1.189 73 D CA -0.047 53.954 54.000 0.002 0.000 0.887 73 D CB 0.221 40.995 40.800 -0.043 0.000 1.198 73 D HN -0.438 7.936 8.370 -0.524 -0.318 0.444 74 P HA -0.169 nan 4.420 nan 0.000 0.253 74 P C -1.237 176.069 177.300 0.011 0.000 1.170 74 P CA 0.666 63.784 63.100 0.030 0.000 0.806 74 P CB -0.270 31.449 31.700 0.032 0.000 0.775 75 L N 6.218 127.445 121.223 0.007 0.000 2.455 75 L HA -0.170 nan 4.340 nan 0.000 0.272 75 L C -1.058 175.811 176.870 -0.002 0.000 1.174 75 L CA 1.261 56.100 54.840 -0.002 0.000 0.869 75 L CB 0.475 42.535 42.059 0.003 0.000 1.130 75 L HN 0.223 8.460 8.230 0.012 0.000 0.474 76 E N 4.054 124.249 120.200 -0.008 0.000 2.441 76 E HA 0.196 nan 4.350 nan 0.000 0.212 76 E C -0.639 175.961 176.600 0.000 0.000 0.840 76 E CA 0.397 56.794 56.400 -0.005 0.000 1.143 76 E CB 3.077 32.771 29.700 -0.009 0.000 1.153 76 E HN 0.744 9.094 8.360 -0.018 0.000 0.539 77 E N -1.520 118.677 120.200 -0.006 0.000 2.343 77 E HA 0.665 nan 4.350 nan 0.000 0.278 77 E C -2.812 173.799 176.600 0.019 0.000 0.910 77 E CA -0.620 55.788 56.400 0.014 0.000 0.757 77 E CB 4.281 33.986 29.700 0.008 0.000 1.218 77 E HN -0.519 7.829 8.360 -0.019 0.000 0.435 78 V N 4.054 123.999 119.914 0.053 0.000 3.087 78 V HA 0.699 nan 4.120 nan 0.000 0.306 78 V C -2.303 173.850 176.094 0.099 0.000 1.187 78 V CA -1.575 60.761 62.300 0.060 0.000 0.999 78 V CB 4.532 36.386 31.823 0.051 0.000 1.049 78 V HN 0.724 8.953 8.190 0.066 0.000 0.431 79 I N 5.189 125.825 120.570 0.110 0.000 2.412 79 I HA 0.656 nan 4.170 nan 0.000 0.296 79 I C -1.569 174.635 176.117 0.144 0.000 0.987 79 I CA -1.108 60.278 61.300 0.144 0.000 1.180 79 I CB 2.440 40.551 38.000 0.185 0.000 1.340 79 I HN 0.363 8.518 8.210 0.086 0.106 0.455 80 V N 5.109 125.118 119.914 0.158 0.000 2.540 80 V HA 0.596 nan 4.120 nan 0.000 0.302 80 V C 0.395 176.623 176.094 0.224 0.000 1.035 80 V CA -2.124 60.293 62.300 0.194 0.000 0.873 80 V CB 2.181 34.103 31.823 0.165 0.000 0.992 80 V HN 0.579 8.854 8.190 0.142 0.000 0.428 81 G N 6.039 115.007 108.800 0.281 0.000 2.712 81 G HA2 0.193 nan 3.960 nan 0.000 0.258 81 G HA3 0.193 nan 3.960 nan 0.000 0.258 81 G C -1.848 173.236 174.900 0.306 0.000 1.241 81 G CA 0.044 45.269 45.100 0.209 0.000 0.923 81 G HN 0.689 9.167 8.290 0.313 0.000 0.548 82 R N -1.149 119.470 120.500 0.199 0.000 2.686 82 R HA 0.331 nan 4.340 nan 0.000 0.286 82 R C -0.872 175.575 176.300 0.245 0.000 0.969 82 R CA -1.358 54.891 56.100 0.248 0.000 0.898 82 R CB 3.105 33.510 30.300 0.175 0.000 1.183 82 R HN 0.065 8.247 8.270 0.047 0.117 0.456 83 A N 1.631 124.641 122.820 0.317 0.000 2.220 83 A HA 0.017 nan 4.320 nan 0.000 0.211 83 A C -0.653 177.091 177.584 0.267 0.000 1.176 83 A CA 0.413 52.630 52.037 0.301 0.000 0.834 83 A CB 0.405 19.603 19.000 0.331 0.000 0.868 83 A HN 0.395 8.715 8.150 0.285 0.000 0.488 84 E N -1.113 119.231 120.200 0.240 0.000 2.465 84 E HA -0.250 nan 4.350 nan 0.000 0.260 84 E C -0.890 175.916 176.600 0.344 0.000 0.980 84 E CA 0.977 57.511 56.400 0.222 0.000 0.927 84 E CB -0.217 29.579 29.700 0.160 0.000 0.934 84 E HN -0.188 8.255 8.360 0.220 0.048 0.459 85 N N -2.720 116.142 118.700 0.271 0.000 2.708 85 N HA -0.421 nan 4.740 nan 0.000 0.251 85 N C -1.041 174.936 175.510 0.778 0.000 1.123 85 N CA 0.945 54.251 53.050 0.428 0.000 0.739 85 N CB -1.551 37.185 38.487 0.415 0.000 1.113 85 N HN 0.271 8.729 8.380 0.130 0.000 0.561 86 A N -1.316 121.892 122.820 0.646 0.000 2.540 86 A HA -0.047 nan 4.320 nan 0.000 0.239 86 A C -0.756 177.244 177.584 0.694 0.000 1.061 86 A CA 0.844 53.276 52.037 0.657 0.000 0.758 86 A CB 0.695 20.084 19.000 0.648 0.000 0.991 86 A HN -0.644 7.760 8.150 0.507 0.050 0.502 87 C N 2.834 122.396 119.300 0.437 0.000 2.507 87 C HA 0.572 nan 4.460 nan 0.000 0.319 87 C C 0.146 174.988 174.990 -0.246 0.000 1.208 87 C CA -0.755 58.299 59.018 0.060 0.000 1.619 87 C CB 2.717 30.437 27.740 -0.034 0.000 2.230 87 C HN 0.361 8.696 8.230 0.363 0.113 0.492 88 V N 5.273 124.737 119.914 -0.750 0.000 2.529 88 V HA 0.140 nan 4.120 nan 0.000 0.292 88 V C -1.595 174.271 176.094 -0.380 0.000 1.028 88 V CA -1.383 60.343 62.300 -0.957 0.000 1.074 88 V CB 0.267 31.369 31.823 -1.202 0.000 0.958 88 V HN 0.991 8.766 8.190 -0.692 0.000 0.481 89 P HA 0.250 nan 4.420 nan 0.000 0.275 89 P C -1.942 175.320 177.300 -0.063 0.000 1.228 89 P CA -2.389 60.688 63.100 -0.038 0.000 0.786 89 P CB -0.626 31.123 31.700 0.082 0.000 0.927 90 P HA -0.040 nan 4.420 nan 0.000 0.266 90 P C 0.051 177.321 177.300 -0.051 0.000 1.195 90 P CA 0.199 63.235 63.100 -0.106 0.000 0.768 90 P CB 0.510 32.125 31.700 -0.142 0.000 0.838 91 F N 4.694 124.505 119.950 -0.232 0.000 2.678 91 F HA 0.066 nan 4.527 nan 0.000 0.358 91 F C -1.262 174.325 175.800 -0.356 0.000 1.256 91 F CA -1.800 56.017 58.000 -0.306 0.000 1.278 91 F CB -1.044 37.807 39.000 -0.248 0.000 1.681 91 F HN 0.279 8.629 8.300 0.084 0.000 0.661 92 T N -0.706 113.588 114.554 -0.433 0.000 2.912 92 T HA 0.268 nan 4.350 nan 0.000 0.280 92 T C 0.923 175.222 174.700 -0.669 0.000 0.989 92 T CA -2.840 58.954 62.100 -0.511 0.000 0.995 92 T CB 2.570 71.139 68.868 -0.498 0.000 1.077 92 T HN -0.514 7.439 8.240 -0.410 0.041 0.531 93 I N 1.156 121.381 120.570 -0.576 0.000 2.143 93 I HA -0.523 nan 4.170 nan 0.000 0.245 93 I C 0.593 176.386 176.117 -0.540 0.000 1.068 93 I CA 3.142 64.134 61.300 -0.513 0.000 1.326 93 I CB 0.045 37.837 38.000 -0.346 0.000 1.028 93 I HN 0.604 8.517 8.210 -0.496 0.000 0.412 94 E N -2.027 117.782 120.200 -0.652 0.000 2.204 94 E HA -0.274 nan 4.350 nan 0.000 0.194 94 E C 1.612 177.769 176.600 -0.738 0.000 0.989 94 E CA 2.640 58.688 56.400 -0.587 0.000 0.824 94 E CB -1.172 28.185 29.700 -0.572 0.000 0.756 94 E HN 0.149 8.038 8.360 -0.784 0.000 0.477 95 V N 1.715 121.057 119.914 -0.954 0.000 2.346 95 V HA -0.336 nan 4.120 nan 0.000 0.244 95 V C 1.863 177.579 176.094 -0.630 0.000 1.037 95 V CA 3.677 65.405 62.300 -0.952 0.000 1.029 95 V CB -0.600 30.747 31.823 -0.794 0.000 0.663 95 V HN -0.333 7.194 8.190 -0.908 0.119 0.454 96 K N -0.995 118.882 120.400 -0.872 0.000 2.103 96 K HA -0.412 nan 4.320 nan 0.000 0.207 96 K C 2.065 178.448 176.600 -0.361 0.000 1.048 96 K CA 3.274 58.951 56.287 -1.017 0.000 0.930 96 K CB -0.242 31.459 32.500 -1.331 0.000 0.716 96 K HN -0.001 7.675 8.250 -0.957 0.000 0.444 97 A N -3.669 119.009 122.820 -0.236 0.000 2.019 97 A HA -0.201 nan 4.320 nan 0.000 0.219 97 A C 1.346 178.980 177.584 0.084 0.000 1.164 97 A CA 2.574 54.615 52.037 0.007 0.000 0.644 97 A CB -0.263 18.701 19.000 -0.062 0.000 0.805 97 A HN -0.174 7.745 8.150 -0.364 0.013 0.449 98 N N -4.972 113.766 118.700 0.064 0.000 2.405 98 N HA 0.029 nan 4.740 nan 0.000 0.175 98 N C -0.078 175.570 175.510 0.230 0.000 1.051 98 N CA 0.688 53.848 53.050 0.184 0.000 0.899 98 N CB 1.362 40.066 38.487 0.362 0.000 1.000 98 N HN -0.282 7.911 8.380 -0.056 0.153 0.451 99 T N 3.918 118.602 114.554 0.217 0.000 2.832 99 T HA 0.101 nan 4.350 nan 0.000 0.296 99 T C -0.014 175.121 174.700 0.725 0.000 0.968 99 T CA 0.816 63.176 62.100 0.434 0.000 1.107 99 T CB 0.169 69.145 68.868 0.181 0.000 0.916 99 T HN -0.682 7.495 8.240 0.071 0.106 0.517 100 Y N 5.651 126.328 120.300 0.629 0.000 2.442 100 Y HA -0.153 nan 4.550 nan 0.000 0.330 100 Y C 1.089 177.194 175.900 0.342 0.000 1.129 100 Y CA 0.340 58.703 58.100 0.438 0.000 1.365 100 Y CB 0.359 39.038 38.460 0.366 0.000 1.233 100 Y HN 0.299 9.213 8.280 1.058 0.000 0.529 101 E N 6.036 126.246 120.200 0.017 0.000 2.164 101 E HA -0.521 nan 4.350 nan 0.000 0.206 101 E C 2.421 178.945 176.600 -0.127 0.000 1.032 101 E CA 4.246 60.347 56.400 -0.499 0.000 0.832 101 E CB -0.279 29.172 29.700 -0.415 0.000 0.742 101 E HN 0.648 9.013 8.360 0.009 0.000 0.460 102 K N -2.037 118.330 120.400 -0.056 0.000 2.160 102 K HA -0.270 nan 4.320 nan 0.000 0.206 102 K C 1.201 177.692 176.600 -0.181 0.000 1.047 102 K CA 2.417 58.570 56.287 -0.223 0.000 0.930 102 K CB -0.299 31.910 32.500 -0.484 0.000 0.720 102 K HN 0.069 8.305 8.250 0.012 0.022 0.450 103 Y N -6.335 114.251 120.300 0.477 0.000 2.467 103 Y HA 0.166 nan 4.550 nan 0.000 0.250 103 Y C 0.618 176.950 175.900 0.719 0.000 1.155 103 Y CA -0.735 57.732 58.100 0.611 0.000 1.249 103 Y CB -0.215 38.707 38.460 0.769 0.000 1.146 103 Y HN 0.045 8.420 8.280 0.413 0.153 0.524 104 W N 0.270 121.804 121.300 0.390 0.000 2.321 104 W HA -0.174 nan 4.660 nan 0.000 0.306 104 W C -0.897 175.659 176.519 0.062 0.000 1.217 104 W CA 4.690 62.171 57.345 0.227 0.000 1.257 104 W CB -3.154 26.508 29.460 0.338 0.000 1.145 104 W HN -0.301 8.281 8.180 0.859 0.113 0.509 105 P HA -0.257 nan 4.420 nan 0.000 0.217 105 P C 1.226 178.602 177.300 0.126 0.000 1.150 105 P CA 3.296 66.517 63.100 0.202 0.000 0.832 105 P CB -0.355 31.465 31.700 0.199 0.000 0.787 106 F N -0.353 119.642 119.950 0.074 0.000 2.102 106 F HA -0.373 nan 4.527 nan 0.000 0.298 106 F C 1.224 176.857 175.800 -0.278 0.000 1.105 106 F CA 3.644 61.605 58.000 -0.064 0.000 1.239 106 F CB -0.110 38.910 39.000 0.033 0.000 0.991 106 F HN -0.904 7.669 8.300 0.472 0.011 0.474 107 Y N -2.061 117.993 120.300 -0.410 0.000 2.242 107 Y HA -0.531 nan 4.550 nan 0.000 0.291 107 Y C 2.600 178.036 175.900 -0.772 0.000 1.137 107 Y CA 4.464 62.082 58.100 -0.803 0.000 1.181 107 Y CB -0.305 37.407 38.460 -1.248 0.000 0.989 107 Y HN -0.265 8.146 8.280 0.217 0.000 0.527 108 Q N -0.888 118.627 119.800 -0.476 0.000 2.124 108 Q HA -0.313 nan 4.340 nan 0.000 0.202 108 Q C 1.815 177.711 176.000 -0.173 0.000 0.977 108 Q CA 2.989 58.654 55.803 -0.230 0.000 0.850 108 Q CB -0.101 28.608 28.738 -0.048 0.000 0.901 108 Q HN 0.185 8.022 8.270 -0.402 0.192 0.429 109 K N -2.499 117.769 120.400 -0.219 0.000 2.242 109 K HA -0.014 nan 4.320 nan 0.000 0.200 109 K C 1.447 177.875 176.600 -0.287 0.000 1.050 109 K CA 1.565 57.732 56.287 -0.201 0.000 0.981 109 K CB 0.457 32.862 32.500 -0.158 0.000 0.795 109 K HN -0.367 7.645 8.250 -0.247 0.090 0.477 110 Q N -2.955 116.544 119.800 -0.501 0.000 2.402 110 Q HA 0.072 nan 4.340 nan 0.000 0.206 110 Q C 0.911 176.693 176.000 -0.363 0.000 0.919 110 Q CA -0.314 55.143 55.803 -0.577 0.000 0.923 110 Q CB 0.973 28.954 28.738 -1.262 0.000 1.048 110 Q HN 0.301 8.093 8.270 -0.622 0.105 0.515 111 G N -1.500 107.069 108.800 -0.384 0.000 2.138 111 G HA2 -0.377 nan 3.960 nan 0.000 0.244 111 G HA3 -0.377 nan 3.960 nan 0.000 0.244 111 G C -0.152 174.560 174.900 -0.314 0.000 1.166 111 G CA 1.527 46.442 45.100 -0.310 0.000 0.902 111 G HN -0.482 7.561 8.290 -0.413 0.000 0.460 112 G N 5.305 113.882 108.800 -0.373 0.000 2.217 112 G HA2 -0.354 nan 3.960 nan 0.000 0.246 112 G HA3 -0.354 nan 3.960 nan 0.000 0.246 112 G C -0.574 173.939 174.900 -0.646 0.000 0.990 112 G CA 0.003 44.817 45.100 -0.477 0.000 0.627 112 G HN 0.348 8.434 8.290 -0.339 0.000 0.522 113 H N -0.483 118.364 119.070 -0.371 0.000 2.615 113 H HA 0.310 nan 4.556 nan 0.000 0.346 113 H C -0.950 174.143 175.328 -0.392 0.000 1.200 113 H CA -1.825 53.997 56.048 -0.377 0.000 1.264 113 H CB 2.156 31.747 29.762 -0.286 0.000 1.699 113 H HN -0.011 7.962 8.280 -0.365 0.088 0.567 114 Y N -2.400 117.903 120.300 0.005 0.000 2.457 114 Y HA -0.092 nan 4.550 nan 0.000 0.341 114 Y C 0.549 176.413 175.900 -0.061 0.000 1.240 114 Y CA 0.706 58.818 58.100 0.019 0.000 1.437 114 Y CB 0.462 38.984 38.460 0.104 0.000 1.328 114 Y HN 0.027 8.270 8.280 -0.063 0.000 0.588 115 F N 4.149 124.203 119.950 0.174 0.000 2.490 115 F HA -0.028 nan 4.527 nan 0.000 0.336 115 F C -1.078 174.779 175.800 0.096 0.000 1.178 115 F CA -0.087 57.918 58.000 0.009 0.000 1.301 115 F CB -0.132 38.879 39.000 0.017 0.000 1.175 115 F HN -0.011 8.611 8.300 0.536 0.000 0.593 116 P HA -0.051 nan 4.420 nan 0.000 0.253 116 P C -0.074 177.400 177.300 0.291 0.000 1.159 116 P CA 0.377 63.638 63.100 0.268 0.000 0.779 116 P CB 0.000 31.895 31.700 0.324 0.000 0.745 117 K N 4.911 125.433 120.400 0.204 0.000 2.152 117 K HA -0.421 nan 4.320 nan 0.000 0.206 117 K C 1.319 178.008 176.600 0.149 0.000 1.048 117 K CA 4.231 60.608 56.287 0.151 0.000 0.933 117 K CB -0.472 32.072 32.500 0.072 0.000 0.721 117 K HN 0.645 8.999 8.250 0.174 0.000 0.447 118 D N -4.069 116.425 120.400 0.158 0.000 2.178 118 D HA -0.249 nan 4.640 nan 0.000 0.202 118 D C 2.031 178.420 176.300 0.148 0.000 0.974 118 D CA 3.040 57.116 54.000 0.127 0.000 0.841 118 D CB -0.924 39.948 40.800 0.120 0.000 0.953 118 D HN 0.473 8.924 8.370 0.166 0.018 0.478 119 H N 1.431 120.597 119.070 0.161 0.000 2.372 119 H HA -0.088 nan 4.556 nan 0.000 0.301 119 H C 2.252 177.678 175.328 0.163 0.000 1.065 119 H CA 3.077 59.236 56.048 0.185 0.000 1.364 119 H CB 0.656 30.610 29.762 0.320 0.000 1.406 119 H HN -0.676 7.706 8.280 0.363 0.116 0.521 120 L N -1.060 120.357 121.223 0.324 0.000 2.083 120 L HA -0.474 nan 4.340 nan 0.000 0.209 120 L C 1.826 178.771 176.870 0.126 0.000 1.083 120 L CA 3.201 58.185 54.840 0.241 0.000 0.752 120 L CB -0.411 41.785 42.059 0.227 0.000 0.899 120 L HN 0.258 8.619 8.230 0.345 0.076 0.433 121 K N -1.006 119.447 120.400 0.088 0.000 2.097 121 K HA -0.376 nan 4.320 nan 0.000 0.206 121 K C 2.184 178.783 176.600 -0.002 0.000 1.049 121 K CA 3.952 60.261 56.287 0.037 0.000 0.933 121 K CB -0.288 32.230 32.500 0.029 0.000 0.717 121 K HN -0.072 8.234 8.250 0.110 0.010 0.442 122 K N -1.444 118.936 120.400 -0.034 0.000 2.097 122 K HA -0.250 nan 4.320 nan 0.000 0.205 122 K C 2.138 178.680 176.600 -0.096 0.000 1.050 122 K CA 2.889 59.124 56.287 -0.087 0.000 0.938 122 K CB -0.234 32.169 32.500 -0.162 0.000 0.718 122 K HN -0.750 7.485 8.250 -0.025 0.000 0.442 123 A N -0.071 122.709 122.820 -0.067 0.000 1.902 123 A HA -0.178 nan 4.320 nan 0.000 0.217 123 A C 2.089 179.607 177.584 -0.110 0.000 1.181 123 A CA 3.151 55.137 52.037 -0.085 0.000 0.623 123 A CB -0.738 18.290 19.000 0.047 0.000 0.818 123 A HN -0.381 7.752 8.150 -0.029 0.000 0.443 124 V N -0.816 119.081 119.914 -0.028 0.000 2.287 124 V HA -0.527 nan 4.120 nan 0.000 0.248 124 V C 2.014 178.075 176.094 -0.054 0.000 1.053 124 V CA 4.359 66.647 62.300 -0.019 0.000 1.027 124 V CB -1.254 30.581 31.823 0.019 0.000 0.646 124 V HN 0.256 8.453 8.190 0.012 0.000 0.447 125 A N -1.944 120.842 122.820 -0.055 0.000 1.877 125 A HA -0.389 nan 4.320 nan 0.000 0.216 125 A C 2.032 179.565 177.584 -0.085 0.000 1.186 125 A CA 3.441 55.443 52.037 -0.058 0.000 0.620 125 A CB -0.831 18.139 19.000 -0.051 0.000 0.822 125 A HN -0.297 7.825 8.150 -0.047 0.000 0.443 126 E N -1.000 119.127 120.200 -0.122 0.000 2.085 126 E HA -0.360 nan 4.350 nan 0.000 0.194 126 E C 2.620 179.109 176.600 -0.186 0.000 0.994 126 E CA 3.008 59.315 56.400 -0.156 0.000 0.801 126 E CB -0.108 29.466 29.700 -0.209 0.000 0.743 126 E HN -0.433 7.853 8.360 -0.124 0.000 0.453 127 I N -1.506 118.917 120.570 -0.244 0.000 2.439 127 I HA -0.307 nan 4.170 nan 0.000 0.251 127 I C 2.345 178.401 176.117 -0.101 0.000 1.139 127 I CA 2.092 63.246 61.300 -0.243 0.000 1.438 127 I CB -1.427 36.375 38.000 -0.330 0.000 1.085 127 I HN 0.178 8.240 8.210 -0.245 0.000 0.427 128 E N 0.052 120.209 120.200 -0.071 0.000 2.072 128 E HA -0.323 nan 4.350 nan 0.000 0.191 128 E C 2.718 179.300 176.600 -0.031 0.000 0.985 128 E CA 2.980 59.360 56.400 -0.034 0.000 0.801 128 E CB -0.813 28.871 29.700 -0.026 0.000 0.750 128 E HN -0.241 7.983 8.360 -0.084 0.085 0.452 129 E N 0.329 120.503 120.200 -0.042 0.000 2.051 129 E HA -0.235 nan 4.350 nan 0.000 0.192 129 E C 2.167 178.755 176.600 -0.021 0.000 0.991 129 E CA 2.224 58.605 56.400 -0.031 0.000 0.799 129 E CB -0.545 29.133 29.700 -0.037 0.000 0.748 129 E HN -0.493 7.832 8.360 -0.058 0.000 0.449 130 M N 0.065 119.652 119.600 -0.021 0.000 2.106 130 M HA -0.423 nan 4.480 nan 0.000 0.259 130 M C 2.010 178.317 176.300 0.012 0.000 1.068 130 M CA 4.032 59.340 55.300 0.013 0.000 1.100 130 M CB -0.015 32.603 32.600 0.030 0.000 1.351 130 M HN -0.250 8.012 8.290 -0.047 0.000 0.404 131 C N -1.640 117.663 119.300 0.005 0.000 2.425 131 C HA -0.424 nan 4.460 nan 0.000 0.277 131 C C 1.994 176.988 174.990 0.007 0.000 1.280 131 C CA 4.029 63.056 59.018 0.016 0.000 1.744 131 C CB -2.040 25.711 27.740 0.018 0.000 1.989 131 C HN 0.095 8.236 8.230 -0.010 0.083 0.491 132 N N 0.523 119.222 118.700 -0.002 0.000 2.120 132 N HA -0.325 nan 4.740 nan 0.000 0.188 132 N C 2.034 177.538 175.510 -0.009 0.000 1.024 132 N CA 3.426 56.473 53.050 -0.006 0.000 0.852 132 N CB -0.005 38.475 38.487 -0.011 0.000 1.003 132 N HN -0.314 7.971 8.380 -0.007 0.091 0.424 133 I N 0.566 121.127 120.570 -0.014 0.000 2.226 133 I HA -0.539 nan 4.170 nan 0.000 0.245 133 I C 1.486 177.590 176.117 -0.022 0.000 1.100 133 I CA 4.289 65.575 61.300 -0.023 0.000 1.374 133 I CB -0.178 37.801 38.000 -0.035 0.000 1.057 133 I HN 0.314 8.516 8.210 -0.012 0.000 0.413 134 L N -0.761 120.455 121.223 -0.011 0.000 2.046 134 L HA -0.507 nan 4.340 nan 0.000 0.208 134 L C 2.013 178.882 176.870 -0.002 0.000 1.077 134 L CA 3.645 58.482 54.840 -0.005 0.000 0.747 134 L CB -0.579 41.489 42.059 0.015 0.000 0.896 134 L HN 0.051 8.205 8.230 -0.003 0.074 0.432 135 K N -1.340 119.061 120.400 0.002 0.000 2.097 135 K HA -0.321 nan 4.320 nan 0.000 0.206 135 K C 3.183 179.781 176.600 -0.003 0.000 1.049 135 K CA 3.668 59.957 56.287 0.003 0.000 0.933 135 K CB -0.387 32.116 32.500 0.005 0.000 0.717 135 K HN -0.153 8.099 8.250 0.003 0.000 0.442 136 T N 2.355 116.904 114.554 -0.009 0.000 2.746 136 T HA -0.195 nan 4.350 nan 0.000 0.267 136 T C 1.480 176.171 174.700 -0.015 0.000 1.039 136 T CA 3.582 65.674 62.100 -0.013 0.000 1.142 136 T CB -0.411 68.447 68.868 -0.018 0.000 0.866 136 T HN -0.178 7.966 8.240 -0.010 0.090 0.444 137 E N -1.897 118.291 120.200 -0.019 0.000 2.512 137 E HA 0.077 nan 4.350 nan 0.000 0.195 137 E C 0.729 177.321 176.600 -0.013 0.000 1.083 137 E CA -0.595 55.792 56.400 -0.021 0.000 0.873 137 E CB -0.367 29.314 29.700 -0.032 0.000 0.897 137 E HN -0.254 7.997 8.360 -0.020 0.098 0.514 138 G N -1.660 107.136 108.800 -0.007 0.000 2.143 138 G HA2 -0.462 nan 3.960 nan 0.000 0.249 138 G HA3 -0.462 nan 3.960 nan 0.000 0.249 138 G C -0.717 174.184 174.900 0.003 0.000 0.981 138 G CA 0.521 45.620 45.100 -0.001 0.000 0.665 138 G HN -0.221 7.842 8.290 -0.007 0.223 0.528 139 V N 0.822 120.739 119.914 0.004 0.000 2.439 139 V HA 0.107 nan 4.120 nan 0.000 0.282 139 V C 0.170 176.276 176.094 0.020 0.000 1.039 139 V CA -0.497 61.810 62.300 0.011 0.000 0.913 139 V CB 0.263 32.093 31.823 0.011 0.000 0.983 139 V HN -0.338 7.815 8.190 0.001 0.039 0.460 140 T N 9.533 124.102 114.554 0.026 0.000 2.794 140 T HA 0.137 nan 4.350 nan 0.000 0.296 140 T C -1.230 173.501 174.700 0.050 0.000 0.949 140 T CA 0.556 62.678 62.100 0.037 0.000 1.101 140 T CB 0.044 68.939 68.868 0.045 0.000 0.905 140 T HN 0.292 8.546 8.240 0.023 0.000 0.516 141 V N 5.497 125.441 119.914 0.050 0.000 2.435 141 V HA 0.570 nan 4.120 nan 0.000 0.290 141 V C -0.447 175.686 176.094 0.064 0.000 1.030 141 V CA -1.074 61.262 62.300 0.060 0.000 0.881 141 V CB 1.026 32.880 31.823 0.051 0.000 0.983 141 V HN 0.384 8.598 8.190 0.041 0.000 0.445 142 R N 5.677 126.226 120.500 0.081 0.000 2.711 142 R HA 0.426 nan 4.340 nan 0.000 0.284 142 R C -1.775 174.567 176.300 0.071 0.000 0.968 142 R CA -2.819 53.320 56.100 0.066 0.000 0.924 142 R CB 3.326 33.672 30.300 0.076 0.000 1.162 142 R HN 0.533 8.862 8.270 0.097 0.000 0.465 143 R N 1.685 122.210 120.500 0.042 0.000 2.686 143 R HA 0.534 nan 4.340 nan 0.000 0.286 143 R C -2.074 174.220 176.300 -0.009 0.000 0.969 143 R CA -3.155 52.970 56.100 0.042 0.000 0.898 143 R CB 0.916 31.239 30.300 0.039 0.000 1.183 143 R HN 0.296 8.578 8.270 0.021 0.000 0.456 144 P HA 0.259 nan 4.420 nan 0.000 0.273 144 P C -1.074 176.158 177.300 -0.114 0.000 1.250 144 P CA -0.675 62.299 63.100 -0.209 0.000 0.793 144 P CB 1.001 32.378 31.700 -0.539 0.000 1.011 145 D N 0.844 121.171 120.400 -0.123 0.000 2.341 145 D HA 0.154 nan 4.640 nan 0.000 0.245 145 D C -1.643 174.629 176.300 -0.047 0.000 1.106 145 D CA -1.298 52.658 54.000 -0.073 0.000 0.905 145 D CB -0.649 40.102 40.800 -0.081 0.000 1.202 145 D HN -0.196 8.070 8.370 -0.173 0.000 0.426 146 P HA 0.078 nan 4.420 nan 0.000 0.276 146 P C -1.326 175.914 177.300 -0.099 0.000 1.230 146 P CA -0.114 62.980 63.100 -0.011 0.000 0.776 146 P CB 0.766 32.463 31.700 -0.005 0.000 0.888 147 I N 0.888 121.352 120.570 -0.178 0.000 2.802 147 I HA 0.082 nan 4.170 nan 0.000 0.298 147 I C -1.667 174.151 176.117 -0.498 0.000 1.176 147 I CA -1.848 59.181 61.300 -0.452 0.000 1.025 147 I CB 4.826 42.299 38.000 -0.878 0.000 1.243 147 I HN -0.457 7.721 8.210 -0.054 0.000 0.424 148 D N 4.486 124.673 120.400 -0.356 0.000 2.365 148 D HA 0.049 nan 4.640 nan 0.000 0.237 148 D C 0.259 176.420 176.300 -0.231 0.000 1.190 148 D CA -0.955 52.964 54.000 -0.136 0.000 0.867 148 D CB -0.276 40.517 40.800 -0.012 0.000 1.050 148 D HN 0.135 8.316 8.370 -0.315 0.000 0.491 149 W N 5.008 126.423 121.300 0.192 0.000 2.961 149 W HA -0.132 nan 4.660 nan 0.000 0.240 149 W C 0.162 176.721 176.519 0.066 0.000 1.305 149 W CA 0.812 58.252 57.345 0.158 0.000 1.465 149 W CB -0.415 29.168 29.460 0.205 0.000 1.135 149 W HN 0.063 8.388 8.180 0.242 0.000 0.688 150 S N -1.816 113.947 115.700 0.104 0.000 2.562 150 S HA -0.161 nan 4.470 nan 0.000 0.221 150 S C 0.300 174.866 174.600 -0.056 0.000 0.975 150 S CA 1.218 59.362 58.200 -0.094 0.000 0.918 150 S CB -0.220 62.783 63.200 -0.327 0.000 0.772 150 S HN -0.592 7.983 8.310 0.121 -0.193 0.531 151 L N 3.237 124.463 121.223 0.006 0.000 2.559 151 L HA -0.108 nan 4.340 nan 0.000 0.274 151 L C -1.194 175.692 176.870 0.027 0.000 1.205 151 L CA 0.374 55.216 54.840 0.004 0.000 0.907 151 L CB 0.947 43.007 42.059 0.001 0.000 1.153 151 L HN -1.010 7.185 8.230 0.022 0.048 0.490 152 K N 6.403 126.771 120.400 -0.053 0.000 2.258 152 K HA 0.210 nan 4.320 nan 0.000 0.284 152 K C -1.100 175.466 176.600 -0.057 0.000 1.051 152 K CA -0.496 55.706 56.287 -0.141 0.000 0.923 152 K CB 0.756 33.170 32.500 -0.143 0.000 1.046 152 K HN -0.053 8.161 8.250 -0.059 0.000 0.474 153 Y N 3.871 124.170 120.300 -0.002 0.000 2.587 153 Y HA 0.427 nan 4.550 nan 0.000 0.337 153 Y C -2.409 173.454 175.900 -0.062 0.000 1.065 153 Y CA -2.764 55.315 58.100 -0.035 0.000 1.126 153 Y CB 2.902 41.365 38.460 0.004 0.000 1.279 153 Y HN 0.875 8.710 8.280 -0.741 0.000 0.489 154 K N 1.368 121.826 120.400 0.098 0.000 2.565 154 K HA 0.401 nan 4.320 nan 0.000 0.249 154 K C -1.320 175.188 176.600 -0.153 0.000 0.958 154 K CA -0.933 55.300 56.287 -0.091 0.000 0.806 154 K CB 2.319 34.769 32.500 -0.084 0.000 1.194 154 K HN 0.028 8.357 8.250 0.131 0.000 0.434 155 T N 2.429 116.734 114.554 -0.415 0.000 2.923 155 T HA 0.561 nan 4.350 nan 0.000 0.281 155 T C -0.516 174.015 174.700 -0.282 0.000 0.995 155 T CA -3.268 58.592 62.100 -0.399 0.000 0.985 155 T CB -0.444 67.983 68.868 -0.737 0.000 1.114 155 T HN 0.606 8.438 8.240 -0.680 0.000 0.548 156 P HA -0.012 nan 4.420 nan 0.000 0.228 156 P C -0.743 176.520 177.300 -0.063 0.000 1.151 156 P CA 1.562 64.612 63.100 -0.084 0.000 0.770 156 P CB 0.257 31.936 31.700 -0.035 0.000 0.786 157 D N -3.868 116.479 120.400 -0.087 0.000 2.388 157 D HA 0.155 nan 4.640 nan 0.000 0.208 157 D C -0.602 175.787 176.300 0.149 0.000 1.035 157 D CA 1.267 55.303 54.000 0.059 0.000 0.875 157 D CB 2.372 43.293 40.800 0.202 0.000 0.984 157 D HN -0.313 7.878 8.370 -0.195 0.062 0.508 158 F N -6.027 113.902 119.950 -0.034 0.000 2.858 158 F HA 0.366 nan 4.527 nan 0.000 0.319 158 F C -3.320 172.449 175.800 -0.051 0.000 1.166 158 F CA -1.315 56.660 58.000 -0.041 0.000 0.899 158 F CB 1.334 40.316 39.000 -0.030 0.000 1.332 158 F HN -0.884 7.120 8.300 -0.493 0.000 0.461 159 E N -0.921 119.338 120.200 0.098 0.000 2.293 159 E HA 0.729 nan 4.350 nan 0.000 0.270 159 E C -2.132 174.488 176.600 0.033 0.000 0.879 159 E CA -1.422 54.950 56.400 -0.046 0.000 0.756 159 E CB 3.075 32.735 29.700 -0.067 0.000 1.208 159 E HN -0.034 8.484 8.360 0.263 0.000 0.428 160 S N 1.802 117.362 115.700 -0.234 0.000 2.627 160 S HA 0.267 nan 4.470 nan 0.000 0.268 160 S C -2.505 171.705 174.600 -0.651 0.000 1.130 160 S CA -0.403 57.605 58.200 -0.321 0.000 0.819 160 S CB 2.591 65.735 63.200 -0.093 0.000 1.100 160 S HN 0.593 8.663 8.310 -0.399 0.000 0.465 161 T N -1.581 112.754 114.554 -0.364 0.000 2.952 161 T HA 0.836 nan 4.350 nan 0.000 0.286 161 T C -0.053 174.660 174.700 0.021 0.000 1.024 161 T CA -1.887 60.079 62.100 -0.223 0.000 1.029 161 T CB 1.674 70.441 68.868 -0.168 0.000 1.094 161 T HN -0.010 8.087 8.240 -0.238 0.000 0.515 162 G N -0.084 108.903 108.800 0.313 0.000 2.563 162 G HA2 0.516 nan 3.960 nan 0.000 0.283 162 G HA3 0.516 nan 3.960 nan 0.000 0.283 162 G C -2.142 172.921 174.900 0.272 0.000 1.309 162 G CA -0.512 44.904 45.100 0.527 0.000 1.022 162 G HN -0.104 8.364 8.290 0.296 0.000 0.501 163 L N -2.003 119.271 121.223 0.085 0.000 3.076 163 L HA 0.538 nan 4.340 nan 0.000 0.173 163 L C -1.498 175.099 176.870 -0.454 0.000 1.343 163 L CA -0.486 54.221 54.840 -0.222 0.000 0.894 163 L CB 2.992 44.806 42.059 -0.408 0.000 1.372 163 L HN -0.169 8.108 8.230 0.078 0.000 0.565 164 Y N -8.200 111.557 120.300 -0.905 0.000 2.952 164 Y HA 0.349 nan 4.550 nan 0.000 0.346 164 Y C -2.162 172.996 175.900 -1.236 0.000 1.388 164 Y CA -1.995 55.301 58.100 -1.339 0.000 1.097 164 Y CB 0.533 38.749 38.460 -0.406 0.000 1.732 164 Y HN -0.732 7.012 8.280 -0.893 0.000 0.431 165 S N -1.544 113.982 115.700 -0.290 0.000 2.740 165 S HA 0.239 nan 4.470 nan 0.000 0.244 165 S C 0.703 175.201 174.600 -0.170 0.000 1.101 165 S CA -1.536 56.628 58.200 -0.059 0.000 1.123 165 S CB 0.436 63.710 63.200 0.123 0.000 1.012 165 S HN 0.362 8.594 8.310 -0.130 0.000 0.491 166 A N 1.288 123.715 122.820 -0.655 0.000 1.970 166 A HA 0.064 nan 4.320 nan 0.000 0.216 166 A C -0.911 176.016 177.584 -1.094 0.000 1.170 166 A CA 2.215 53.583 52.037 -1.114 0.000 0.645 166 A CB 0.158 18.017 19.000 -1.902 0.000 0.816 166 A HN -0.020 7.551 8.150 -0.858 0.064 0.447 167 M N -4.395 114.767 119.600 -0.730 0.000 2.131 167 M HA 0.414 nan 4.480 nan 0.000 0.345 167 M C -1.998 174.174 176.300 -0.213 0.000 1.060 167 M CA -4.435 50.571 55.300 -0.490 0.000 1.011 167 M CB -1.124 31.220 32.600 -0.427 0.000 1.328 167 M HN -0.380 7.547 8.290 -0.606 0.000 0.396 168 P HA -0.155 nan 4.420 nan 0.000 0.218 168 P C 0.844 178.008 177.300 -0.227 0.000 1.149 168 P CA 2.260 65.270 63.100 -0.150 0.000 0.817 168 P CB 0.017 31.716 31.700 -0.001 0.000 0.785 169 R N -3.312 117.067 120.500 -0.202 0.000 2.152 169 R HA -0.270 nan 4.340 nan 0.000 0.232 169 R C 0.780 176.941 176.300 -0.231 0.000 1.117 169 R CA 2.430 58.403 56.100 -0.213 0.000 0.981 169 R CB -0.618 29.544 30.300 -0.231 0.000 0.870 169 R HN -0.621 7.511 8.270 -0.188 0.025 0.451 170 D N -2.898 117.339 120.400 -0.271 0.000 2.224 170 D HA -0.055 nan 4.640 nan 0.000 0.205 170 D C 0.971 177.160 176.300 -0.185 0.000 0.965 170 D CA 2.995 56.817 54.000 -0.297 0.000 0.852 170 D CB 0.666 41.328 40.800 -0.230 0.000 0.947 170 D HN -0.421 7.647 8.370 -0.254 0.151 0.494 171 I N -3.540 116.908 120.570 -0.204 0.000 4.312 171 I HA 0.204 nan 4.170 nan 0.000 0.324 171 I C -2.000 173.990 176.117 -0.211 0.000 1.298 171 I CA 0.044 61.222 61.300 -0.203 0.000 1.231 171 I CB 1.979 39.853 38.000 -0.211 0.000 1.152 171 I HN -0.796 7.236 8.210 -0.245 0.031 0.421 172 L N -1.462 119.620 121.223 -0.236 0.000 2.365 172 L HA 0.609 nan 4.340 nan 0.000 0.273 172 L C -1.857 174.948 176.870 -0.109 0.000 1.000 172 L CA -0.985 53.747 54.840 -0.181 0.000 0.819 172 L CB 2.676 44.590 42.059 -0.242 0.000 1.284 172 L HN -0.346 7.728 8.230 -0.261 0.000 0.418 173 I N 1.701 122.230 120.570 -0.067 0.000 2.619 173 I HA 0.387 nan 4.170 nan 0.000 0.292 173 I C -2.612 173.467 176.117 -0.064 0.000 1.100 173 I CA -1.450 59.818 61.300 -0.053 0.000 1.043 173 I CB 4.502 42.482 38.000 -0.033 0.000 1.239 173 I HN 0.181 8.357 8.210 -0.056 0.000 0.420 174 V N 7.899 127.764 119.914 -0.082 0.000 2.370 174 V HA 0.550 nan 4.120 nan 0.000 0.283 174 V C -1.483 174.520 176.094 -0.152 0.000 1.023 174 V CA -0.931 61.301 62.300 -0.112 0.000 0.857 174 V CB 0.810 32.552 31.823 -0.135 0.000 0.985 174 V HN 0.246 8.391 8.190 -0.075 0.000 0.443 175 V N 6.700 126.505 119.914 -0.182 0.000 2.325 175 V HA 0.551 nan 4.120 nan 0.000 0.280 175 V C 0.478 176.423 176.094 -0.249 0.000 1.016 175 V CA -1.723 60.408 62.300 -0.283 0.000 0.818 175 V CB -0.280 31.286 31.823 -0.428 0.000 1.019 175 V HN 0.466 8.572 8.190 -0.140 0.000 0.434 176 G N 8.213 116.804 108.800 -0.349 0.000 2.543 176 G HA2 -0.463 nan 3.960 nan 0.000 0.286 176 G HA3 -0.463 nan 3.960 nan 0.000 0.286 176 G C -0.593 174.127 174.900 -0.300 0.000 1.153 176 G CA 1.421 46.280 45.100 -0.402 0.000 0.968 176 G HN 0.383 8.408 8.290 -0.440 0.000 0.544 177 N N 5.275 123.914 118.700 -0.103 0.000 2.268 177 N HA 0.052 nan 4.740 nan 0.000 0.204 177 N C -1.705 173.792 175.510 -0.021 0.000 1.124 177 N CA -0.401 52.609 53.050 -0.067 0.000 0.838 177 N CB 0.614 39.102 38.487 0.000 0.000 0.994 177 N HN 0.213 8.588 8.380 -0.008 0.000 0.489 178 E N 0.020 120.206 120.200 -0.024 0.000 2.176 178 E HA 0.539 nan 4.350 nan 0.000 0.267 178 E C -2.556 174.057 176.600 0.022 0.000 0.893 178 E CA -1.539 54.886 56.400 0.042 0.000 0.761 178 E CB 3.196 32.942 29.700 0.077 0.000 1.133 178 E HN -0.564 7.660 8.360 -0.072 0.093 0.409 179 I N 6.831 127.446 120.570 0.075 0.000 2.336 179 I HA 0.635 nan 4.170 nan 0.000 0.292 179 I C -2.255 173.936 176.117 0.123 0.000 0.991 179 I CA -1.103 60.230 61.300 0.054 0.000 1.227 179 I CB 2.324 40.344 38.000 0.033 0.000 1.366 179 I HN 0.644 8.933 8.210 0.132 0.000 0.466 180 I N 9.351 129.960 120.570 0.065 0.000 2.378 180 I HA 0.400 nan 4.170 nan 0.000 0.291 180 I C -1.568 174.556 176.117 0.011 0.000 0.992 180 I CA -1.082 60.257 61.300 0.066 0.000 1.154 180 I CB 1.682 39.714 38.000 0.054 0.000 1.315 180 I HN 0.837 9.057 8.210 0.017 0.000 0.448 181 E N 6.810 127.004 120.200 -0.011 0.000 2.146 181 E HA 0.393 nan 4.350 nan 0.000 0.282 181 E C -0.938 175.526 176.600 -0.226 0.000 0.989 181 E CA -1.558 54.786 56.400 -0.093 0.000 0.799 181 E CB 1.044 30.708 29.700 -0.060 0.000 1.088 181 E HN 0.433 8.806 8.360 0.021 0.000 0.397 182 A N 5.872 128.535 122.820 -0.262 0.000 2.406 182 A HA 0.105 nan 4.320 nan 0.000 0.243 182 A C -1.696 175.512 177.584 -0.627 0.000 1.082 182 A CA -1.450 50.245 52.037 -0.569 0.000 0.786 182 A CB -0.888 17.889 19.000 -0.372 0.000 1.029 182 A HN 0.801 8.726 8.150 -0.182 0.116 0.495 183 P HA -0.030 nan 4.420 nan 0.000 0.221 183 P C -0.831 176.217 177.300 -0.421 0.000 1.155 183 P CA 0.917 63.638 63.100 -0.632 0.000 0.812 183 P CB 0.478 31.772 31.700 -0.677 0.000 0.801 184 M N -4.761 114.617 119.600 -0.371 0.000 7.319 184 M HA -0.428 nan 4.480 nan 0.000 0.149 184 M C -0.754 175.513 176.300 -0.055 0.000 0.480 184 M CA 0.882 56.086 55.300 -0.161 0.000 1.311 184 M CB -1.773 30.774 32.600 -0.088 0.000 0.421 184 M HN -0.044 7.922 8.290 -0.539 0.000 0.280 185 A N -2.259 120.614 122.820 0.089 0.000 2.530 185 A HA 0.223 nan 4.320 nan 0.000 0.214 185 A C -1.678 176.172 177.584 0.443 0.000 1.352 185 A CA -0.095 52.076 52.037 0.223 0.000 1.035 185 A CB 1.459 20.593 19.000 0.223 0.000 1.296 185 A HN 0.282 8.482 8.150 0.083 0.000 0.563 186 W N -2.371 118.960 121.300 0.052 0.000 2.390 186 W HA 0.148 nan 4.660 nan 0.000 0.312 186 W C 1.375 177.893 176.519 -0.002 0.000 1.123 186 W CA -2.263 55.081 57.345 -0.000 0.000 1.202 186 W CB 0.246 29.695 29.460 -0.018 0.000 1.251 186 W HN -0.708 7.690 8.180 0.363 0.000 0.511 187 R N 5.152 125.651 120.500 -0.002 0.000 2.120 187 R HA -0.368 nan 4.340 nan 0.000 0.234 187 R C 1.913 178.351 176.300 0.230 0.000 1.123 187 R CA 3.839 59.833 56.100 -0.176 0.000 0.975 187 R CB -0.256 29.659 30.300 -0.643 0.000 0.866 187 R HN 0.290 8.743 8.270 -0.176 -0.289 0.446 188 S N -2.496 113.335 115.700 0.219 0.000 2.607 188 S HA -0.095 nan 4.470 nan 0.000 0.224 188 S C 0.790 175.632 174.600 0.405 0.000 0.969 188 S CA 2.216 60.605 58.200 0.315 0.000 0.927 188 S CB -0.586 62.721 63.200 0.177 0.000 0.772 188 S HN 0.227 8.592 8.310 0.128 0.021 0.533 189 R N 0.145 120.876 120.500 0.384 0.000 2.565 189 R HA 0.184 nan 4.340 nan 0.000 0.347 189 R C 0.585 177.038 176.300 0.255 0.000 1.010 189 R CA -0.732 55.526 56.100 0.263 0.000 1.126 189 R CB -0.193 30.191 30.300 0.139 0.000 1.331 189 R HN -0.228 8.070 8.270 0.390 0.206 0.552 190 F N 2.988 123.049 119.950 0.186 0.000 2.126 190 F HA -0.343 nan 4.527 nan 0.000 0.299 190 F C -0.210 175.445 175.800 -0.242 0.000 1.096 190 F CA 4.430 62.411 58.000 -0.031 0.000 1.255 190 F CB 0.585 39.580 39.000 -0.009 0.000 0.997 190 F HN -0.744 7.865 8.300 0.615 0.060 0.479 191 F N -4.763 115.269 119.950 0.136 0.000 2.668 191 F HA 0.122 nan 4.527 nan 0.000 0.297 191 F C 0.820 176.537 175.800 -0.138 0.000 1.124 191 F CA -1.176 56.682 58.000 -0.237 0.000 1.353 191 F CB -0.759 38.009 39.000 -0.387 0.000 0.992 191 F HN -0.513 7.948 8.300 0.269 0.000 0.524 192 E N 2.280 122.611 120.200 0.218 0.000 2.204 192 E HA -0.352 nan 4.350 nan 0.000 0.194 192 E C 1.532 178.364 176.600 0.386 0.000 0.989 192 E CA 3.251 59.849 56.400 0.330 0.000 0.824 192 E CB -0.159 29.630 29.700 0.148 0.000 0.756 192 E HN -0.521 7.770 8.360 0.176 0.174 0.477 193 Y N -4.152 116.327 120.300 0.298 0.000 2.403 193 Y HA -0.268 nan 4.550 nan 0.000 0.291 193 Y C 1.888 177.990 175.900 0.336 0.000 1.143 193 Y CA 1.134 59.412 58.100 0.297 0.000 1.257 193 Y CB -1.068 37.469 38.460 0.128 0.000 0.984 193 Y HN -0.177 8.226 8.280 0.249 0.026 0.550 194 R N -0.144 120.307 120.500 -0.082 0.000 2.127 194 R HA -0.404 nan 4.340 nan 0.000 0.238 194 R C 2.359 178.698 176.300 0.065 0.000 1.134 194 R CA 2.856 58.944 56.100 -0.020 0.000 0.975 194 R CB -0.597 29.589 30.300 -0.189 0.000 0.865 194 R HN -0.407 7.570 8.270 -0.414 0.045 0.447 195 A N -1.129 121.760 122.820 0.115 0.000 2.014 195 A HA -0.104 nan 4.320 nan 0.000 0.218 195 A C 0.930 178.368 177.584 -0.243 0.000 1.163 195 A CA 2.443 54.434 52.037 -0.077 0.000 0.652 195 A CB -0.310 18.662 19.000 -0.046 0.000 0.808 195 A HN -0.435 7.857 8.150 0.275 0.024 0.449 196 Y N -5.320 115.049 120.300 0.115 0.000 2.457 196 Y HA 0.134 nan 4.550 nan 0.000 0.263 196 Y C 1.318 177.214 175.900 -0.006 0.000 1.164 196 Y CA 0.493 58.624 58.100 0.051 0.000 1.274 196 Y CB -0.189 38.307 38.460 0.059 0.000 1.097 196 Y HN -0.595 7.742 8.280 0.336 0.144 0.523 197 R N 0.130 120.722 120.500 0.152 0.000 2.120 197 R HA -0.326 nan 4.340 nan 0.000 0.234 197 R C 2.002 178.277 176.300 -0.041 0.000 1.123 197 R CA 2.912 59.053 56.100 0.069 0.000 0.975 197 R CB -1.034 29.370 30.300 0.174 0.000 0.866 197 R HN -0.715 7.661 8.270 0.176 0.000 0.446 198 S N 0.016 115.697 115.700 -0.031 0.000 2.368 198 S HA -0.248 nan 4.470 nan 0.000 0.225 198 S C 2.060 176.579 174.600 -0.135 0.000 1.030 198 S CA 3.783 61.948 58.200 -0.058 0.000 0.999 198 S CB -0.734 62.435 63.200 -0.051 0.000 0.844 198 S HN 0.217 8.520 8.310 -0.011 0.000 0.459 199 I N 1.829 122.297 120.570 -0.170 0.000 2.163 199 I HA -0.437 nan 4.170 nan 0.000 0.240 199 I C 1.461 177.271 176.117 -0.512 0.000 1.081 199 I CA 3.554 64.646 61.300 -0.346 0.000 1.353 199 I CB -0.060 37.801 38.000 -0.233 0.000 1.054 199 I HN -0.796 7.352 8.210 -0.103 0.000 0.407 200 I N -0.487 119.867 120.570 -0.360 0.000 2.264 200 I HA -0.638 nan 4.170 nan 0.000 0.248 200 I C 1.969 177.762 176.117 -0.539 0.000 1.111 200 I CA 4.418 65.433 61.300 -0.476 0.000 1.382 200 I CB -0.512 37.070 38.000 -0.697 0.000 1.060 200 I HN -0.277 7.794 8.210 -0.232 0.000 0.418 201 K N -1.016 119.127 120.400 -0.429 0.000 2.148 201 K HA -0.395 nan 4.320 nan 0.000 0.204 201 K C 2.093 178.759 176.600 0.110 0.000 1.050 201 K CA 3.832 60.008 56.287 -0.184 0.000 0.942 201 K CB -0.503 32.000 32.500 0.006 0.000 0.724 201 K HN 0.061 8.100 8.250 -0.353 0.000 0.446 202 D N -0.072 120.339 120.400 0.019 0.000 2.097 202 D HA -0.242 nan 4.640 nan 0.000 0.195 202 D C 2.379 178.754 176.300 0.126 0.000 0.989 202 D CA 3.238 57.278 54.000 0.067 0.000 0.827 202 D CB -0.104 40.612 40.800 -0.138 0.000 0.966 202 D HN -0.670 7.523 8.370 -0.134 0.097 0.456 203 Y N -1.757 118.560 120.300 0.028 0.000 2.224 203 Y HA -0.326 nan 4.550 nan 0.000 0.289 203 Y C 2.189 178.113 175.900 0.040 0.000 1.146 203 Y CA 1.480 59.587 58.100 0.013 0.000 1.182 203 Y CB -0.641 37.801 38.460 -0.030 0.000 0.983 203 Y HN -0.452 7.689 8.280 -0.231 0.000 0.524 204 F N 1.251 121.234 119.950 0.055 0.000 2.075 204 F HA -0.451 nan 4.527 nan 0.000 0.297 204 F C 2.354 178.170 175.800 0.027 0.000 1.113 204 F CA 3.615 61.631 58.000 0.027 0.000 1.218 204 F CB 0.034 39.027 39.000 -0.013 0.000 0.984 204 F HN 0.116 8.461 8.300 0.209 0.080 0.472 205 H N -1.410 117.682 119.070 0.038 0.000 2.457 205 H HA -0.226 nan 4.556 nan 0.000 0.297 205 H C 1.634 176.910 175.328 -0.086 0.000 1.092 205 H CA 3.389 59.405 56.048 -0.053 0.000 1.309 205 H CB -0.140 29.649 29.762 0.046 0.000 1.382 205 H HN 0.207 8.463 8.280 0.141 0.109 0.535 206 R N -4.083 116.468 120.500 0.086 0.000 2.356 206 R HA 0.091 nan 4.340 nan 0.000 0.234 206 R C 0.374 176.671 176.300 -0.006 0.000 0.929 206 R CA -0.368 55.764 56.100 0.053 0.000 1.084 206 R CB 0.356 30.721 30.300 0.109 0.000 1.105 206 R HN -0.609 7.600 8.270 0.138 0.144 0.515 207 G N -2.694 106.053 108.800 -0.088 0.000 2.184 207 G HA2 -0.271 nan 3.960 nan 0.000 0.206 207 G HA3 -0.271 nan 3.960 nan 0.000 0.206 207 G C -0.713 174.160 174.900 -0.045 0.000 0.995 207 G CA -0.367 44.678 45.100 -0.091 0.000 0.651 207 G HN -0.162 7.846 8.290 -0.171 0.180 0.511 208 A N 0.684 123.509 122.820 0.009 0.000 2.304 208 A HA 0.102 nan 4.320 nan 0.000 0.271 208 A C -0.578 177.129 177.584 0.204 0.000 1.091 208 A CA -0.222 51.862 52.037 0.077 0.000 0.812 208 A CB 1.235 20.280 19.000 0.077 0.000 1.056 208 A HN -0.182 7.981 8.150 0.022 0.000 0.489 209 K N 0.326 120.847 120.400 0.202 0.000 2.174 209 K HA 0.124 nan 4.320 nan 0.000 0.275 209 K C -1.372 175.462 176.600 0.389 0.000 1.015 209 K CA -0.341 56.120 56.287 0.290 0.000 0.933 209 K CB 1.403 34.019 32.500 0.192 0.000 1.025 209 K HN 0.287 8.613 8.250 0.125 0.000 0.463 210 W N 2.517 123.926 121.300 0.181 0.000 2.715 210 W HA 0.416 nan 4.660 nan 0.000 0.331 210 W C -1.402 175.126 176.519 0.015 0.000 1.031 210 W CA -1.949 55.442 57.345 0.077 0.000 1.237 210 W CB 1.518 30.983 29.460 0.008 0.000 1.378 210 W HN 0.021 8.495 8.180 0.490 0.000 0.454 211 T N 9.274 123.999 114.554 0.285 0.000 2.886 211 T HA 0.423 nan 4.350 nan 0.000 0.292 211 T C -1.709 172.975 174.700 -0.025 0.000 1.012 211 T CA -0.239 61.884 62.100 0.037 0.000 0.982 211 T CB 3.289 72.212 68.868 0.091 0.000 1.018 211 T HN 0.453 8.961 8.240 0.447 0.000 0.451 212 T N 1.044 115.477 114.554 -0.202 0.000 2.791 212 T HA 0.613 nan 4.350 nan 0.000 0.288 212 T C -0.314 174.153 174.700 -0.388 0.000 0.999 212 T CA -2.572 59.366 62.100 -0.270 0.000 0.952 212 T CB 0.776 69.432 68.868 -0.353 0.000 0.938 212 T HN 0.226 8.314 8.240 -0.253 0.000 0.444 213 A N 6.542 129.033 122.820 -0.548 0.000 2.406 213 A HA 0.299 nan 4.320 nan 0.000 0.243 213 A C -1.449 175.634 177.584 -0.835 0.000 1.082 213 A CA -1.545 49.844 52.037 -1.081 0.000 0.786 213 A CB -0.465 17.862 19.000 -1.122 0.000 1.029 213 A HN 0.133 8.019 8.150 -0.440 0.000 0.495 214 P HA -0.090 nan 4.420 nan 0.000 0.258 214 P C -1.872 175.151 177.300 -0.460 0.000 1.187 214 P CA 0.208 62.988 63.100 -0.533 0.000 0.767 214 P CB 0.298 31.727 31.700 -0.452 0.000 0.770 215 K N 6.282 126.449 120.400 -0.389 0.000 2.383 215 K HA 0.114 nan 4.320 nan 0.000 0.286 215 K C -1.603 174.881 176.600 -0.193 0.000 1.051 215 K CA -0.878 55.184 56.287 -0.375 0.000 0.974 215 K CB -0.257 31.982 32.500 -0.436 0.000 0.968 215 K HN 0.012 8.044 8.250 -0.364 0.000 0.475 216 P HA 0.149 nan 4.420 nan 0.000 0.273 216 P C -1.235 176.202 177.300 0.228 0.000 1.250 216 P CA -0.766 62.346 63.100 0.019 0.000 0.793 216 P CB 1.073 32.784 31.700 0.020 0.000 1.011 217 T N -4.366 110.323 114.554 0.226 0.000 2.978 217 T HA 0.004 nan 4.350 nan 0.000 0.262 217 T C 0.717 175.659 174.700 0.403 0.000 1.063 217 T CA 0.436 62.721 62.100 0.308 0.000 1.140 217 T CB 0.373 69.401 68.868 0.268 0.000 0.886 217 T HN 0.123 8.971 8.240 0.153 -0.516 0.470 218 M N -1.725 118.056 119.600 0.303 0.000 2.537 218 M HA -0.491 nan 4.480 nan 0.000 0.205 218 M C -1.147 175.293 176.300 0.234 0.000 0.450 218 M CA 0.591 56.017 55.300 0.209 0.000 0.553 218 M CB -1.934 30.761 32.600 0.159 0.000 2.046 218 M HN -0.379 8.295 8.290 0.250 -0.234 0.797 219 A N -1.816 121.134 122.820 0.216 0.000 2.313 219 A HA 0.010 nan 4.320 nan 0.000 0.261 219 A C 0.872 178.469 177.584 0.023 0.000 1.090 219 A CA -0.487 51.636 52.037 0.143 0.000 0.807 219 A CB 0.800 19.861 19.000 0.102 0.000 1.055 219 A HN -0.817 7.475 8.150 0.269 0.019 0.492 220 D N 1.104 121.516 120.400 0.019 0.000 2.172 220 D HA -0.441 nan 4.640 nan 0.000 0.196 220 D C 2.082 178.302 176.300 -0.133 0.000 0.999 220 D CA 3.985 57.997 54.000 0.020 0.000 0.856 220 D CB -0.467 40.321 40.800 -0.020 0.000 0.934 220 D HN 0.693 9.082 8.370 0.033 0.000 0.453 221 E N -0.814 119.146 120.200 -0.401 0.000 2.331 221 E HA -0.232 nan 4.350 nan 0.000 0.199 221 E C 1.772 178.046 176.600 -0.543 0.000 1.008 221 E CA 2.329 58.329 56.400 -0.666 0.000 0.843 221 E CB -0.702 28.105 29.700 -1.489 0.000 0.761 221 E HN 0.351 8.437 8.360 -0.415 0.025 0.507 222 L N -1.534 119.406 121.223 -0.472 0.000 2.395 222 L HA -0.130 nan 4.340 nan 0.000 0.218 222 L C -1.168 175.323 176.870 -0.632 0.000 1.130 222 L CA 0.827 55.395 54.840 -0.454 0.000 0.826 222 L CB 0.743 42.436 42.059 -0.611 0.000 0.941 222 L HN -0.057 7.738 8.230 -0.444 0.168 0.451 223 Y N -3.849 116.407 120.300 -0.073 0.000 2.409 223 Y HA 0.291 nan 4.550 nan 0.000 0.339 223 Y C -0.599 175.256 175.900 -0.074 0.000 1.033 223 Y CA -1.790 56.258 58.100 -0.086 0.000 1.094 223 Y CB 1.466 39.849 38.460 -0.128 0.000 1.210 223 Y HN -0.108 7.847 8.280 -0.269 0.163 0.456 224 N N 3.363 122.116 118.700 0.088 0.000 2.739 224 N HA -0.062 nan 4.740 nan 0.000 0.266 224 N C 0.586 176.141 175.510 0.074 0.000 1.168 224 N CA -0.199 52.895 53.050 0.073 0.000 1.055 224 N CB -0.243 38.302 38.487 0.098 0.000 1.393 224 N HN 0.540 8.864 8.380 0.084 0.107 0.514 225 Q N 3.162 122.990 119.800 0.046 0.000 2.308 225 Q HA -0.245 nan 4.340 nan 0.000 0.209 225 Q C -0.030 175.978 176.000 0.014 0.000 0.985 225 Q CA 2.539 58.349 55.803 0.010 0.000 0.881 225 Q CB -0.159 28.575 28.738 -0.007 0.000 0.917 225 Q HN -0.056 8.220 8.270 0.040 0.018 0.443 226 D N -3.798 116.628 120.400 0.043 0.000 2.643 226 D HA -0.069 nan 4.640 nan 0.000 0.244 226 D C -0.907 175.426 176.300 0.055 0.000 1.257 226 D CA -1.181 52.840 54.000 0.036 0.000 0.831 226 D CB -1.169 39.649 40.800 0.029 0.000 1.043 226 D HN -0.387 7.969 8.370 0.055 0.048 0.488 227 Y N 2.321 122.575 120.300 -0.075 0.000 2.497 227 Y HA -0.057 nan 4.550 nan 0.000 0.334 227 Y C -0.439 175.345 175.900 -0.194 0.000 1.199 227 Y CA -1.453 56.591 58.100 -0.092 0.000 1.425 227 Y CB 1.676 40.094 38.460 -0.069 0.000 1.291 227 Y HN -0.481 7.829 8.280 0.173 0.074 0.562 228 P HA 0.160 nan 4.420 nan 0.000 0.225 228 P C -0.625 176.225 177.300 -0.750 0.000 1.768 228 P CA -0.328 62.323 63.100 -0.748 0.000 0.943 228 P CB -2.172 29.288 31.700 -0.400 0.000 1.936 229 I N -2.597 117.688 120.570 -0.475 0.000 2.179 229 I HA -0.403 nan 4.170 nan 0.000 0.242 229 I C 1.481 177.640 176.117 0.070 0.000 1.088 229 I CA 2.923 64.193 61.300 -0.050 0.000 1.357 229 I CB -0.656 37.402 38.000 0.096 0.000 1.051 229 I HN -0.149 7.741 8.210 -0.395 0.083 0.409 230 H N -1.724 117.472 119.070 0.210 0.000 2.545 230 H HA -0.224 nan 4.556 nan 0.000 0.294 230 H C -0.226 175.072 175.328 -0.050 0.000 1.077 230 H CA -0.856 55.268 56.048 0.126 0.000 1.197 230 H CB -1.279 28.535 29.762 0.086 0.000 1.347 230 H HN 0.168 8.193 8.280 -0.424 0.000 0.594 231 S N -3.822 112.034 115.700 0.260 0.000 2.864 231 S HA -0.335 nan 4.470 nan 0.000 0.856 231 S C -1.177 173.542 174.600 0.198 0.000 0.893 231 S CA 0.330 58.601 58.200 0.119 0.000 1.458 231 S CB 0.572 63.773 63.200 0.002 0.000 1.046 231 S HN -0.266 7.974 8.310 0.169 0.171 0.226 232 V N 4.865 124.830 119.914 0.086 0.000 3.153 232 V HA -0.030 nan 4.120 nan 0.000 0.248 232 V C -0.066 176.052 176.094 0.041 0.000 1.789 232 V CA 1.391 63.733 62.300 0.070 0.000 0.974 232 V CB 0.020 31.903 31.823 0.099 0.000 0.955 232 V HN 0.488 8.707 8.190 0.049 0.000 0.371 233 E N -2.573 117.649 120.200 0.038 0.000 4.205 233 E HA -0.400 nan 4.350 nan 0.000 0.310 233 E C 0.534 177.212 176.600 0.130 0.000 0.654 233 E CA 2.336 58.796 56.400 0.101 0.000 1.279 233 E CB -2.071 27.717 29.700 0.148 0.000 1.720 233 E HN 0.593 8.962 8.360 0.015 0.000 0.403 234 D N -1.703 118.727 120.400 0.050 0.000 2.371 234 D HA -0.176 nan 4.640 nan 0.000 0.234 234 D C 1.044 177.335 176.300 -0.015 0.000 1.049 234 D CA 1.570 55.592 54.000 0.037 0.000 0.907 234 D CB -0.837 39.964 40.800 0.002 0.000 0.891 234 D HN 0.085 8.344 8.370 0.026 0.126 0.531 235 R N -0.598 119.864 120.500 -0.065 0.000 2.152 235 R HA -0.332 nan 4.340 nan 0.000 0.232 235 R C 1.952 178.208 176.300 -0.073 0.000 1.117 235 R CA 3.111 59.123 56.100 -0.147 0.000 0.981 235 R CB -0.931 29.290 30.300 -0.132 0.000 0.870 235 R HN -0.040 8.063 8.270 -0.041 0.142 0.451 236 H N -0.424 118.632 119.070 -0.023 0.000 2.352 236 H HA -0.229 nan 4.556 nan 0.000 0.299 236 H C 1.839 177.156 175.328 -0.019 0.000 1.097 236 H CA 4.200 60.254 56.048 0.011 0.000 1.311 236 H CB -0.096 29.686 29.762 0.033 0.000 1.377 236 H HN 0.218 8.420 8.280 0.121 0.151 0.504 237 K N 0.016 120.473 120.400 0.096 0.000 2.025 237 K HA -0.231 nan 4.320 nan 0.000 0.207 237 K C 2.327 178.913 176.600 -0.022 0.000 1.049 237 K CA 2.860 59.164 56.287 0.027 0.000 0.933 237 K CB -0.370 32.136 32.500 0.010 0.000 0.714 237 K HN -0.321 7.827 8.250 0.103 0.164 0.438 238 L N -1.099 120.083 121.223 -0.069 0.000 2.056 238 L HA -0.309 nan 4.340 nan 0.000 0.207 238 L C 2.260 178.990 176.870 -0.233 0.000 1.078 238 L CA 2.752 57.521 54.840 -0.118 0.000 0.749 238 L CB -0.272 41.716 42.059 -0.119 0.000 0.901 238 L HN -0.270 7.919 8.230 -0.068 0.000 0.433 239 A N -1.129 121.509 122.820 -0.303 0.000 1.940 239 A HA -0.315 nan 4.320 nan 0.000 0.219 239 A C 2.225 179.777 177.584 -0.055 0.000 1.176 239 A CA 3.026 54.824 52.037 -0.400 0.000 0.631 239 A CB -1.217 17.700 19.000 -0.138 0.000 0.814 239 A HN 0.745 8.587 8.150 -0.203 0.186 0.446 240 A N -1.400 121.425 122.820 0.009 0.000 1.972 240 A HA -0.204 nan 4.320 nan 0.000 0.219 240 A C 1.284 178.888 177.584 0.033 0.000 1.169 240 A CA 2.440 54.502 52.037 0.041 0.000 0.635 240 A CB -0.431 18.583 19.000 0.023 0.000 0.810 240 A HN 0.226 8.147 8.150 -0.003 0.226 0.446 241 Q N -3.209 116.597 119.800 0.011 0.000 2.360 241 Q HA 0.059 nan 4.340 nan 0.000 0.202 241 Q C 0.277 176.347 176.000 0.117 0.000 0.915 241 Q CA -0.824 55.002 55.803 0.039 0.000 0.943 241 Q CB 0.461 29.209 28.738 0.016 0.000 1.064 241 Q HN -0.415 7.686 8.270 -0.029 0.152 0.511 242 G N -1.266 107.624 108.800 0.150 0.000 2.179 242 G HA2 -0.445 nan 3.960 nan 0.000 0.257 242 G HA3 -0.445 nan 3.960 nan 0.000 0.257 242 G C -1.156 173.946 174.900 0.337 0.000 1.010 242 G CA 0.407 45.762 45.100 0.426 0.000 0.736 242 G HN -0.097 8.010 8.290 0.073 0.227 0.513 243 K N 0.310 120.649 120.400 -0.101 0.000 2.240 243 K HA 0.302 nan 4.320 nan 0.000 0.271 243 K C -1.143 175.234 176.600 -0.371 0.000 1.018 243 K CA -0.683 55.572 56.287 -0.055 0.000 0.874 243 K CB 0.860 33.363 32.500 0.005 0.000 1.098 243 K HN -0.154 7.826 8.250 -0.215 0.141 0.458 244 F N 1.417 121.426 119.950 0.097 0.000 2.900 244 F HA 0.389 nan 4.527 nan 0.000 0.375 244 F C 0.129 175.720 175.800 -0.348 0.000 1.258 244 F CA -1.118 56.862 58.000 -0.032 0.000 1.094 244 F CB 1.593 40.548 39.000 -0.076 0.000 1.505 244 F HN -0.347 8.162 8.300 0.348 0.000 0.510 245 V N -0.970 118.630 119.914 -0.523 0.000 2.809 245 V HA -0.133 nan 4.120 nan 0.000 0.256 245 V C -0.774 175.260 176.094 -0.099 0.000 1.080 245 V CA 1.467 63.421 62.300 -0.577 0.000 1.102 245 V CB 0.346 31.814 31.823 -0.592 0.000 0.705 245 V HN 0.238 8.567 8.190 -0.357 -0.354 0.475 246 T N -3.926 110.625 114.554 -0.004 0.000 2.837 246 T HA 0.468 nan 4.350 nan 0.000 0.285 246 T C -0.032 174.688 174.700 0.034 0.000 0.984 246 T CA -2.454 59.650 62.100 0.006 0.000 1.049 246 T CB 1.251 70.123 68.868 0.007 0.000 0.947 246 T HN -0.354 7.869 8.240 0.017 0.027 0.472 247 T N 1.716 116.274 114.554 0.007 0.000 2.833 247 T HA 0.192 nan 4.350 nan 0.000 0.292 247 T C 0.168 174.928 174.700 0.100 0.000 1.031 247 T CA -1.312 60.828 62.100 0.067 0.000 0.937 247 T CB 0.744 69.645 68.868 0.054 0.000 1.256 247 T HN 0.666 8.746 8.240 -0.069 0.118 0.551 248 E N -1.601 118.682 120.200 0.139 0.000 2.423 248 E HA 0.229 nan 4.350 nan 0.000 0.198 248 E C -0.667 176.026 176.600 0.155 0.000 1.038 248 E CA -0.819 55.668 56.400 0.145 0.000 1.011 248 E CB -0.356 29.440 29.700 0.161 0.000 1.118 248 E HN 0.430 8.873 8.360 0.140 0.000 0.451 249 F N 1.563 121.510 119.950 -0.005 0.000 2.126 249 F HA -0.328 nan 4.527 nan 0.000 0.299 249 F C -0.679 175.117 175.800 -0.005 0.000 1.096 249 F CA 2.511 60.502 58.000 -0.015 0.000 1.255 249 F CB 1.069 40.037 39.000 -0.053 0.000 0.997 249 F HN -0.421 7.937 8.300 0.254 0.094 0.479 250 E N -4.688 115.426 120.200 -0.144 0.000 2.423 250 E HA 0.209 nan 4.350 nan 0.000 0.280 250 E C -2.842 173.721 176.600 -0.061 0.000 1.030 250 E CA -3.439 52.819 56.400 -0.237 0.000 0.812 250 E CB 1.108 30.583 29.700 -0.374 0.000 1.313 250 E HN -0.680 7.709 8.360 0.048 0.000 0.456 251 P HA 0.134 nan 4.420 nan 0.000 0.271 251 P C -1.286 176.011 177.300 -0.005 0.000 1.216 251 P CA -0.195 62.923 63.100 0.030 0.000 0.771 251 P CB 0.179 31.892 31.700 0.021 0.000 0.864 252 C N 1.829 121.181 119.300 0.087 0.000 3.170 252 C HA 0.689 nan 4.460 nan 0.000 0.319 252 C C -2.344 172.781 174.990 0.226 0.000 1.260 252 C CA -2.049 56.985 59.018 0.026 0.000 1.374 252 C CB 3.409 31.151 27.740 0.005 0.000 1.739 252 C HN 0.047 8.614 8.230 0.165 -0.238 0.479 253 F N -3.376 116.580 119.950 0.011 0.000 2.793 253 F HA 0.375 nan 4.527 nan 0.000 0.316 253 F C -3.389 172.453 175.800 0.070 0.000 1.147 253 F CA -0.593 57.454 58.000 0.078 0.000 0.930 253 F CB 1.277 40.407 39.000 0.217 0.000 1.277 253 F HN -0.272 7.893 8.300 -0.226 0.000 0.443 254 D N 1.251 121.879 120.400 0.380 0.000 2.192 254 D HA 0.450 nan 4.640 nan 0.000 0.246 254 D C 0.593 177.168 176.300 0.458 0.000 1.042 254 D CA -1.631 52.512 54.000 0.239 0.000 0.847 254 D CB 2.007 42.952 40.800 0.242 0.000 1.186 254 D HN -0.098 8.524 8.370 0.420 0.000 0.461 255 A N 4.186 127.185 122.820 0.298 0.000 2.019 255 A HA -0.175 nan 4.320 nan 0.000 0.219 255 A C 1.043 178.819 177.584 0.321 0.000 1.164 255 A CA 3.170 55.422 52.037 0.358 0.000 0.644 255 A CB -0.079 18.994 19.000 0.122 0.000 0.805 255 A HN 0.446 8.657 8.150 0.102 0.000 0.449 256 A N -3.455 119.405 122.820 0.067 0.000 2.248 256 A HA -0.168 nan 4.320 nan 0.000 0.210 256 A C 0.721 178.396 177.584 0.151 0.000 1.174 256 A CA 1.894 53.917 52.037 -0.022 0.000 0.750 256 A CB -0.662 18.017 19.000 -0.535 0.000 0.780 256 A HN -0.166 7.912 8.150 -0.061 0.034 0.478 257 D N -2.445 118.086 120.400 0.218 0.000 2.339 257 D HA 0.155 nan 4.640 nan 0.000 0.217 257 D C -1.193 174.989 176.300 -0.197 0.000 1.050 257 D CA 1.305 55.321 54.000 0.027 0.000 0.856 257 D CB 0.610 41.363 40.800 -0.079 0.000 0.922 257 D HN -0.516 7.971 8.370 0.332 0.082 0.518 258 F N -2.158 117.877 119.950 0.141 0.000 2.495 258 F HA 0.515 nan 4.527 nan 0.000 0.327 258 F C -0.715 175.215 175.800 0.216 0.000 1.103 258 F CA -0.967 57.126 58.000 0.155 0.000 0.949 258 F CB 2.879 41.923 39.000 0.074 0.000 1.142 258 F HN -0.542 7.829 8.300 0.419 0.180 0.457 259 I N 2.866 123.703 120.570 0.445 0.000 2.533 259 I HA 0.343 nan 4.170 nan 0.000 0.290 259 I C -2.369 174.037 176.117 0.482 0.000 1.056 259 I CA -1.553 60.010 61.300 0.437 0.000 1.057 259 I CB 4.415 42.669 38.000 0.424 0.000 1.240 259 I HN 0.837 9.326 8.210 0.465 0.000 0.423 260 R N 7.746 128.475 120.500 0.382 0.000 2.368 260 R HA 0.623 nan 4.340 nan 0.000 0.302 260 R C -1.554 174.988 176.300 0.404 0.000 1.002 260 R CA -1.183 55.125 56.100 0.346 0.000 0.929 260 R CB 1.328 31.741 30.300 0.187 0.000 1.073 260 R HN 0.352 9.143 8.270 0.329 -0.324 0.464 261 A N 3.043 126.184 122.820 0.535 0.000 3.410 261 A HA 0.361 nan 4.320 nan 0.000 0.276 261 A C -0.442 177.599 177.584 0.763 0.000 0.995 261 A CA -1.098 51.384 52.037 0.742 0.000 0.934 261 A CB 0.181 19.851 19.000 1.116 0.000 1.191 261 A HN 0.411 8.864 8.150 0.504 0.000 0.511 262 G N 2.778 111.909 108.800 0.551 0.000 2.565 262 G HA2 -0.486 nan 3.960 nan 0.000 0.295 262 G HA3 -0.486 nan 3.960 nan 0.000 0.295 262 G C 0.122 175.281 174.900 0.432 0.000 1.165 262 G CA 1.090 46.484 45.100 0.490 0.000 0.977 262 G HN 0.208 8.711 8.290 0.354 0.000 0.546 263 R N 3.294 123.937 120.500 0.237 0.000 2.316 263 R HA -0.071 nan 4.340 nan 0.000 0.202 263 R C -1.087 175.366 176.300 0.254 0.000 1.029 263 R CA 1.552 57.730 56.100 0.131 0.000 1.018 263 R CB 0.707 30.983 30.300 -0.040 0.000 0.888 263 R HN -0.000 8.357 8.270 0.145 0.000 0.471 264 D N -1.585 119.011 120.400 0.326 0.000 2.391 264 D HA 0.583 nan 4.640 nan 0.000 0.245 264 D C -1.939 174.428 176.300 0.112 0.000 1.069 264 D CA -0.029 54.106 54.000 0.224 0.000 0.831 264 D CB 2.926 43.829 40.800 0.172 0.000 1.204 264 D HN -0.718 7.827 8.370 0.403 0.067 0.503 265 I N 1.371 121.933 120.570 -0.013 0.000 2.465 265 I HA 0.663 nan 4.170 nan 0.000 0.291 265 I C -1.613 174.439 176.117 -0.107 0.000 1.014 265 I CA -0.963 60.378 61.300 0.069 0.000 1.093 265 I CB 3.171 41.278 38.000 0.177 0.000 1.267 265 I HN 0.748 8.974 8.210 0.026 0.000 0.431 266 F N 6.187 126.388 119.950 0.419 0.000 2.443 266 F HA 0.787 nan 4.527 nan 0.000 0.335 266 F C -1.579 174.327 175.800 0.176 0.000 1.104 266 F CA -1.804 56.395 58.000 0.332 0.000 1.013 266 F CB 2.218 41.437 39.000 0.364 0.000 1.136 266 F HN 0.427 9.034 8.300 0.512 0.000 0.470 267 A N 2.180 125.091 122.820 0.151 0.000 2.454 267 A HA 0.936 nan 4.320 nan 0.000 0.302 267 A C -2.829 174.685 177.584 -0.116 0.000 1.079 267 A CA -1.716 50.175 52.037 -0.244 0.000 0.731 267 A CB 3.744 22.400 19.000 -0.573 0.000 1.299 267 A HN 1.121 9.402 8.150 0.219 0.000 0.413 268 Q N 0.066 119.746 119.800 -0.199 0.000 2.356 268 Q HA 0.417 nan 4.340 nan 0.000 0.270 268 Q C -1.615 174.255 176.000 -0.217 0.000 1.058 268 Q CA -1.473 54.285 55.803 -0.076 0.000 0.802 268 Q CB 3.455 32.262 28.738 0.115 0.000 1.303 268 Q HN -0.115 7.933 8.270 -0.370 0.000 0.444 269 R N 6.617 126.970 120.500 -0.244 0.000 2.316 269 R HA 0.038 nan 4.340 nan 0.000 0.314 269 R C -1.073 174.845 176.300 -0.638 0.000 1.069 269 R CA -0.290 55.521 56.100 -0.482 0.000 0.959 269 R CB -0.335 29.549 30.300 -0.693 0.000 0.987 269 R HN 0.386 8.580 8.270 -0.127 0.000 0.446 270 S N 4.154 119.436 115.700 -0.696 0.000 2.900 270 S HA 0.410 nan 4.470 nan 0.000 0.320 270 S C -0.334 173.762 174.600 -0.840 0.000 1.130 270 S CA -1.348 56.358 58.200 -0.823 0.000 0.863 270 S CB 2.905 65.898 63.200 -0.345 0.000 1.295 270 S HN 0.380 8.276 8.310 -0.515 0.105 0.596 271 Q N -2.013 117.529 119.800 -0.430 0.000 2.170 271 Q HA -0.073 nan 4.340 nan 0.000 0.203 271 Q C 2.034 178.003 176.000 -0.051 0.000 0.976 271 Q CA 2.514 58.236 55.803 -0.134 0.000 0.858 271 Q CB 0.449 29.198 28.738 0.018 0.000 0.907 271 Q HN 0.231 8.313 8.270 -0.313 0.000 0.433 272 V N -10.777 109.103 119.914 -0.056 0.000 3.605 272 V HA 0.279 nan 4.120 nan 0.000 0.284 272 V C -0.016 176.102 176.094 0.039 0.000 1.386 272 V CA -0.833 61.490 62.300 0.040 0.000 1.053 272 V CB 0.317 32.160 31.823 0.033 0.000 0.857 272 V HN -0.749 7.340 8.190 -0.125 0.026 0.436 273 T N 5.668 120.196 114.554 -0.042 0.000 2.864 273 T HA 0.348 nan 4.350 nan 0.000 0.310 273 T C -1.450 173.172 174.700 -0.129 0.000 1.040 273 T CA -0.272 61.836 62.100 0.013 0.000 0.977 273 T CB 0.831 69.699 68.868 -0.001 0.000 0.976 273 T HN -0.632 7.406 8.240 -0.155 0.108 0.459 274 N N 7.201 125.878 118.700 -0.038 0.000 2.447 274 N HA 0.359 nan 4.740 nan 0.000 0.271 274 N C 0.538 175.997 175.510 -0.085 0.000 1.226 274 N CA -2.476 50.509 53.050 -0.107 0.000 0.980 274 N CB 0.938 39.434 38.487 0.015 0.000 1.206 274 N HN -0.240 8.184 8.380 0.073 0.000 0.558 275 Y N -2.131 118.220 120.300 0.085 0.000 2.333 275 Y HA -0.236 nan 4.550 nan 0.000 0.290 275 Y C 2.314 178.274 175.900 0.100 0.000 1.144 275 Y CA 3.792 61.941 58.100 0.081 0.000 1.228 275 Y CB -0.050 38.456 38.460 0.075 0.000 0.985 275 Y HN 0.098 8.692 8.280 -0.064 -0.352 0.542 276 L N -0.806 120.562 121.223 0.242 0.000 2.046 276 L HA -0.451 nan 4.340 nan 0.000 0.208 276 L C 2.344 179.362 176.870 0.247 0.000 1.077 276 L CA 2.812 57.775 54.840 0.205 0.000 0.747 276 L CB -0.550 41.598 42.059 0.148 0.000 0.896 276 L HN -0.074 8.518 8.230 0.221 -0.230 0.432 277 G N -1.332 107.621 108.800 0.254 0.000 2.418 277 G HA2 -0.348 nan 3.960 nan 0.000 0.217 277 G HA3 -0.348 nan 3.960 nan 0.000 0.217 277 G C 1.177 176.222 174.900 0.242 0.000 1.158 277 G CA 2.148 47.475 45.100 0.378 0.000 0.771 277 G HN 0.147 8.816 8.290 0.205 -0.256 0.545 278 I N 1.623 122.306 120.570 0.188 0.000 2.252 278 I HA -0.521 nan 4.170 nan 0.000 0.245 278 I C 1.362 177.583 176.117 0.174 0.000 1.102 278 I CA 3.737 65.149 61.300 0.187 0.000 1.385 278 I CB -0.084 37.993 38.000 0.129 0.000 1.064 278 I HN -0.180 8.061 8.210 0.170 0.071 0.414 279 E N 0.317 120.627 120.200 0.183 0.000 2.150 279 E HA -0.296 nan 4.350 nan 0.000 0.193 279 E C 1.817 178.487 176.600 0.117 0.000 0.985 279 E CA 2.757 59.235 56.400 0.130 0.000 0.814 279 E CB -0.632 29.146 29.700 0.131 0.000 0.752 279 E HN -0.109 8.378 8.360 0.211 0.000 0.466 280 W N 0.544 121.876 121.300 0.053 0.000 2.355 280 W HA -0.317 nan 4.660 nan 0.000 0.309 280 W C 2.040 178.578 176.519 0.031 0.000 1.206 280 W CA 4.027 61.404 57.345 0.055 0.000 1.284 280 W CB 0.173 29.691 29.460 0.096 0.000 1.145 280 W HN -0.082 8.225 8.180 0.371 0.096 0.502 281 M N -1.585 118.112 119.600 0.162 0.000 2.086 281 M HA -0.483 nan 4.480 nan 0.000 0.261 281 M C 2.384 178.610 176.300 -0.123 0.000 1.067 281 M CA 2.698 57.964 55.300 -0.057 0.000 1.116 281 M CB -1.111 31.332 32.600 -0.262 0.000 1.348 281 M HN -0.521 7.921 8.290 0.255 0.000 0.407 282 R N -1.123 119.343 120.500 -0.056 0.000 2.083 282 R HA -0.411 nan 4.340 nan 0.000 0.237 282 R C 2.202 178.427 176.300 -0.125 0.000 1.137 282 R CA 3.876 59.936 56.100 -0.066 0.000 0.951 282 R CB -0.048 30.232 30.300 -0.032 0.000 0.851 282 R HN 0.187 8.462 8.270 0.009 0.000 0.434 283 R N -2.759 117.639 120.500 -0.171 0.000 2.092 283 R HA -0.246 nan 4.340 nan 0.000 0.231 283 R C 2.041 178.160 176.300 -0.302 0.000 1.119 283 R CA 2.727 58.700 56.100 -0.213 0.000 0.970 283 R CB -0.179 29.994 30.300 -0.211 0.000 0.864 283 R HN -0.221 7.959 8.270 -0.151 0.000 0.440 284 H N -1.499 117.229 119.070 -0.569 0.000 2.423 284 H HA -0.153 nan 4.556 nan 0.000 0.297 284 H C 1.060 176.206 175.328 -0.303 0.000 1.075 284 H CA 2.661 58.344 56.048 -0.608 0.000 1.342 284 H CB 0.870 29.949 29.762 -1.137 0.000 1.395 284 H HN -0.199 7.709 8.280 -0.492 0.077 0.530 285 L N -3.158 117.893 121.223 -0.286 0.000 2.463 285 L HA 0.052 nan 4.340 nan 0.000 0.219 285 L C -0.366 176.482 176.870 -0.037 0.000 1.088 285 L CA -0.063 54.688 54.840 -0.149 0.000 0.849 285 L CB 0.763 42.796 42.059 -0.043 0.000 1.012 285 L HN -0.442 7.640 8.230 -0.211 0.022 0.468 286 A N 0.907 123.674 122.820 -0.089 0.000 2.466 286 A HA -0.005 nan 4.320 nan 0.000 0.238 286 A C -1.506 176.028 177.584 -0.082 0.000 1.074 286 A CA -0.097 51.898 52.037 -0.069 0.000 0.774 286 A CB -0.924 18.023 19.000 -0.089 0.000 1.015 286 A HN -0.544 7.526 8.150 -0.133 0.000 0.498 287 P HA 0.166 nan 4.420 nan 0.000 0.261 287 P C -0.530 176.715 177.300 -0.092 0.000 1.268 287 P CA 0.207 63.265 63.100 -0.071 0.000 0.833 287 P CB 1.052 32.710 31.700 -0.070 0.000 1.231 288 D N -0.712 119.626 120.400 -0.104 0.000 2.144 288 D HA -0.175 nan 4.640 nan 0.000 0.199 288 D C -0.320 175.686 176.300 -0.491 0.000 0.984 288 D CA 3.172 56.998 54.000 -0.289 0.000 0.834 288 D CB 0.709 41.325 40.800 -0.308 0.000 0.955 288 D HN 0.057 8.343 8.370 -0.055 0.051 0.465 289 Y N -2.941 117.336 120.300 -0.038 0.000 2.524 289 Y HA 0.343 nan 4.550 nan 0.000 0.344 289 Y C -0.968 174.890 175.900 -0.070 0.000 1.012 289 Y CA -1.203 56.883 58.100 -0.024 0.000 1.068 289 Y CB 2.954 41.412 38.460 -0.003 0.000 1.249 289 Y HN -0.812 7.548 8.280 0.134 0.000 0.468 290 R N 1.150 121.685 120.500 0.059 0.000 2.393 290 R HA 0.399 nan 4.340 nan 0.000 0.315 290 R C -1.903 174.223 176.300 -0.291 0.000 0.952 290 R CA -1.121 54.885 56.100 -0.158 0.000 0.842 290 R CB 1.907 32.090 30.300 -0.195 0.000 1.163 290 R HN 0.702 9.052 8.270 0.132 0.000 0.450 291 V N 4.005 123.742 119.914 -0.295 0.000 2.364 291 V HA 0.349 nan 4.120 nan 0.000 0.272 291 V C -0.643 175.250 176.094 -0.335 0.000 1.036 291 V CA -0.801 61.391 62.300 -0.180 0.000 0.880 291 V CB -0.050 31.774 31.823 0.002 0.000 0.991 291 V HN 0.441 8.489 8.190 -0.236 0.000 0.460 292 H N 6.397 125.418 119.070 -0.081 0.000 2.492 292 H HA 0.374 nan 4.556 nan 0.000 0.345 292 H C -1.151 174.227 175.328 0.084 0.000 1.136 292 H CA -1.846 54.198 56.048 -0.008 0.000 1.202 292 H CB 3.150 32.907 29.762 -0.007 0.000 1.524 292 H HN 0.959 9.114 8.280 -0.028 0.108 0.506 293 I N 2.935 123.617 120.570 0.187 0.000 2.353 293 I HA 0.536 nan 4.170 nan 0.000 0.293 293 I C -0.616 175.572 176.117 0.118 0.000 0.992 293 I CA -0.385 61.000 61.300 0.141 0.000 1.268 293 I CB 1.265 39.354 38.000 0.148 0.000 1.387 293 I HN 0.297 8.601 8.210 0.157 0.000 0.478 294 I N 2.385 122.981 120.570 0.043 0.000 2.865 294 I HA 0.620 nan 4.170 nan 0.000 0.302 294 I C -2.446 173.478 176.117 -0.320 0.000 1.140 294 I CA -2.092 59.118 61.300 -0.150 0.000 1.021 294 I CB 3.257 41.118 38.000 -0.231 0.000 1.233 294 I HN 0.651 8.893 8.210 0.052 0.000 0.427 295 S N -0.292 115.118 115.700 -0.483 0.000 2.634 295 S HA 0.461 nan 4.470 nan 0.000 0.296 295 S C -1.526 172.486 174.600 -0.981 0.000 1.104 295 S CA -1.655 56.305 58.200 -0.399 0.000 0.920 295 S CB 3.156 66.448 63.200 0.153 0.000 1.111 295 S HN 0.102 8.332 8.310 -0.422 -0.172 0.493 296 F N -2.263 117.562 119.950 -0.209 0.000 2.650 296 F HA 0.430 nan 4.527 nan 0.000 0.320 296 F C -0.845 174.786 175.800 -0.283 0.000 1.091 296 F CA -1.055 56.707 58.000 -0.397 0.000 0.962 296 F CB 4.519 43.417 39.000 -0.171 0.000 1.363 296 F HN -0.023 8.308 8.300 0.051 0.000 0.482 297 K N 2.095 122.492 120.400 -0.004 0.000 2.262 297 K HA -0.163 nan 4.320 nan 0.000 0.288 297 K C -1.358 175.383 176.600 0.235 0.000 1.090 297 K CA 0.325 56.731 56.287 0.198 0.000 0.918 297 K CB 0.013 32.622 32.500 0.183 0.000 1.139 297 K HN 0.107 8.343 8.250 -0.024 0.000 0.462 298 D N 4.559 125.106 120.400 0.245 0.000 2.688 298 D HA 0.197 nan 4.640 nan 0.000 0.210 298 D C -1.587 174.724 176.300 0.018 0.000 1.333 298 D CA -2.538 51.544 54.000 0.137 0.000 0.920 298 D CB 2.847 43.733 40.800 0.144 0.000 1.554 298 D HN -0.504 8.041 8.370 0.291 0.000 0.579 299 P HA -0.025 nan 4.420 nan 0.000 0.245 299 P C -1.425 175.870 177.300 -0.007 0.000 1.206 299 P CA 0.589 63.484 63.100 -0.342 0.000 0.781 299 P CB 0.805 32.121 31.700 -0.640 0.000 0.994 300 N N -1.112 117.626 118.700 0.063 0.000 2.673 300 N HA 0.245 nan 4.740 nan 0.000 0.265 300 N C -2.913 172.662 175.510 0.109 0.000 1.709 300 N CA -2.443 50.678 53.050 0.119 0.000 0.792 300 N CB 0.879 39.400 38.487 0.055 0.000 1.286 300 N HN -0.344 8.311 8.380 0.043 -0.249 0.506 301 P HA 0.080 nan 4.420 nan 0.000 0.280 301 P C -1.908 175.358 177.300 -0.056 0.000 1.244 301 P CA -0.221 62.900 63.100 0.034 0.000 0.784 301 P CB 1.202 32.925 31.700 0.040 0.000 0.913 302 M N 4.187 123.727 119.600 -0.099 0.000 2.380 302 M HA 0.024 nan 4.480 nan 0.000 0.202 302 M C -2.249 173.853 176.300 -0.329 0.000 0.975 302 M CA 0.561 55.691 55.300 -0.283 0.000 0.971 302 M CB 1.178 33.574 32.600 -0.340 0.000 2.685 302 M HN -0.010 8.248 8.290 -0.054 0.000 0.431 303 H N -0.489 118.571 119.070 -0.016 0.000 4.882 303 H HA -0.241 nan 4.556 nan 0.000 0.307 303 H C -1.626 173.705 175.328 0.005 0.000 0.642 303 H CA 0.115 56.171 56.048 0.013 0.000 0.772 303 H CB -0.165 29.616 29.762 0.030 0.000 1.125 303 H HN 0.115 8.729 8.280 0.000 -0.334 0.328 304 I N 0.683 121.348 120.570 0.158 0.000 3.462 304 I HA -0.060 nan 4.170 nan 0.000 0.290 304 I C -0.208 175.938 176.117 0.049 0.000 1.236 304 I CA 0.102 61.439 61.300 0.062 0.000 1.418 304 I CB 1.229 39.306 38.000 0.129 0.000 1.102 304 I HN 0.398 8.725 8.210 0.195 0.000 0.441 305 D N 0.945 121.418 120.400 0.122 0.000 2.390 305 D HA -0.223 nan 4.640 nan 0.000 0.235 305 D C -0.816 175.520 176.300 0.060 0.000 1.040 305 D CA 1.199 55.250 54.000 0.085 0.000 0.923 305 D CB -1.242 39.669 40.800 0.185 0.000 0.886 305 D HN -0.347 8.130 8.370 0.178 0.000 0.532 306 A N -5.220 117.630 122.820 0.050 0.000 2.610 306 A HA 0.287 nan 4.320 nan 0.000 0.291 306 A C -0.547 176.991 177.584 -0.077 0.000 1.116 306 A CA -0.219 51.855 52.037 0.063 0.000 0.963 306 A CB 0.966 20.058 19.000 0.153 0.000 1.220 306 A HN -0.168 7.918 8.150 0.035 0.086 0.530 307 T N 0.271 114.722 114.554 -0.172 0.000 3.254 307 T HA 0.266 nan 4.350 nan 0.000 0.267 307 T C -1.466 173.059 174.700 -0.292 0.000 0.946 307 T CA 1.706 63.583 62.100 -0.371 0.000 0.991 307 T CB 3.101 71.586 68.868 -0.638 0.000 1.205 307 T HN -0.092 8.002 8.240 -0.112 0.079 0.494 308 F N 2.450 122.175 119.950 -0.375 0.000 3.094 308 F HA 0.339 nan 4.527 nan 0.000 0.385 308 F C -2.785 172.944 175.800 -0.118 0.000 1.231 308 F CA -0.662 57.199 58.000 -0.230 0.000 1.207 308 F CB 2.052 40.962 39.000 -0.150 0.000 1.703 308 F HN 0.010 8.254 8.300 -0.093 0.000 0.610 309 N N 6.867 125.436 118.700 -0.218 0.000 2.457 309 N HA 0.313 nan 4.740 nan 0.000 0.250 309 N C -1.133 174.236 175.510 -0.236 0.000 0.982 309 N CA -1.490 51.455 53.050 -0.176 0.000 0.941 309 N CB 2.300 40.709 38.487 -0.130 0.000 1.120 309 N HN 0.153 8.379 8.380 -0.258 0.000 0.505 310 I N 6.161 126.648 120.570 -0.138 0.000 2.379 310 I HA -0.123 nan 4.170 nan 0.000 0.290 310 I C -0.302 175.812 176.117 -0.006 0.000 1.063 310 I CA 1.130 62.363 61.300 -0.111 0.000 1.351 310 I CB 0.061 38.142 38.000 0.137 0.000 1.410 310 I HN 0.506 8.697 8.210 -0.031 0.000 0.505 311 I N 0.917 121.399 120.570 -0.147 0.000 4.018 311 I HA 0.370 nan 4.170 nan 0.000 0.337 311 I C -0.398 175.570 176.117 -0.249 0.000 1.327 311 I CA -0.656 60.600 61.300 -0.074 0.000 1.100 311 I CB 1.275 39.266 38.000 -0.016 0.000 1.025 311 I HN -0.034 8.013 8.210 -0.272 0.000 0.396 312 G N -0.147 108.192 108.800 -0.769 0.000 2.441 312 G HA2 0.160 nan 3.960 nan 0.000 0.294 312 G HA3 0.160 nan 3.960 nan 0.000 0.294 312 G C -3.549 170.069 174.900 -2.138 0.000 1.393 312 G CA -0.305 43.936 45.100 -1.432 0.000 0.796 312 G HN -0.756 7.057 8.290 -0.795 0.000 0.494 313 P HA -0.018 nan 4.420 nan 0.000 0.264 313 P C -0.314 176.350 177.300 -1.060 0.000 1.236 313 P CA 0.258 62.485 63.100 -1.455 0.000 0.811 313 P CB -0.742 30.509 31.700 -0.749 0.000 0.840 314 G N 3.559 111.491 108.800 -1.447 0.000 2.147 314 G HA2 -0.443 nan 3.960 nan 0.000 0.244 314 G HA3 -0.443 nan 3.960 nan 0.000 0.244 314 G C -1.616 172.627 174.900 -1.094 0.000 1.005 314 G CA 0.280 44.334 45.100 -1.742 0.000 0.713 314 G HN 0.258 7.561 8.290 -1.645 0.000 0.515 315 I N -1.828 118.155 120.570 -0.979 0.000 2.569 315 I HA 0.786 nan 4.170 nan 0.000 0.290 315 I C -2.446 173.354 176.117 -0.528 0.000 1.088 315 I CA -0.927 60.032 61.300 -0.569 0.000 1.047 315 I CB 3.091 40.815 38.000 -0.459 0.000 1.237 315 I HN -0.598 6.868 8.210 -1.192 0.029 0.421 316 V N 6.229 125.907 119.914 -0.394 0.000 2.971 316 V HA 0.704 nan 4.120 nan 0.000 0.309 316 V C -2.555 173.305 176.094 -0.390 0.000 1.130 316 V CA -2.078 59.935 62.300 -0.478 0.000 0.964 316 V CB 4.633 35.982 31.823 -0.790 0.000 1.029 316 V HN 0.727 8.735 8.190 -0.304 0.000 0.427 317 L N 7.492 128.495 121.223 -0.366 0.000 2.257 317 L HA 0.698 nan 4.340 nan 0.000 0.290 317 L C -1.657 175.036 176.870 -0.295 0.000 1.044 317 L CA -1.363 53.324 54.840 -0.255 0.000 0.810 317 L CB 0.228 42.199 42.059 -0.146 0.000 1.193 317 L HN 0.696 8.590 8.230 -0.385 0.105 0.425 318 S N 4.971 120.542 115.700 -0.215 0.000 2.456 318 S HA 0.177 nan 4.470 nan 0.000 0.316 318 S C -1.267 173.221 174.600 -0.188 0.000 1.089 318 S CA -1.461 56.661 58.200 -0.129 0.000 1.101 318 S CB 1.198 64.396 63.200 -0.004 0.000 0.995 318 S HN 0.305 8.505 8.310 -0.183 0.000 0.468 319 N N 8.929 127.453 118.700 -0.294 0.000 2.434 319 N HA 0.069 nan 4.740 nan 0.000 0.268 319 N C 0.033 175.287 175.510 -0.427 0.000 1.256 319 N CA -1.607 51.094 53.050 -0.581 0.000 0.914 319 N CB 0.572 38.630 38.487 -0.716 0.000 1.088 319 N HN 0.190 8.418 8.380 -0.253 0.000 0.478 320 P HA -0.168 nan 4.420 nan 0.000 0.217 320 P C -0.303 176.934 177.300 -0.105 0.000 1.148 320 P CA 2.184 65.194 63.100 -0.151 0.000 0.828 320 P CB 0.130 31.811 31.700 -0.031 0.000 0.783 321 D N -2.482 117.804 120.400 -0.190 0.000 2.347 321 D HA 0.027 nan 4.640 nan 0.000 0.213 321 D C -0.100 176.171 176.300 -0.047 0.000 0.985 321 D CA 1.025 54.994 54.000 -0.051 0.000 0.879 321 D CB 0.250 41.065 40.800 0.025 0.000 0.919 321 D HN -0.041 8.331 8.370 -0.434 -0.263 0.526 322 R N -0.771 119.652 120.500 -0.128 0.000 2.651 322 R HA 0.456 nan 4.340 nan 0.000 0.282 322 R C -2.557 173.764 176.300 0.035 0.000 1.565 322 R CA -2.810 53.261 56.100 -0.048 0.000 1.661 322 R CB 0.831 31.038 30.300 -0.155 0.000 1.189 322 R HN -0.355 7.702 8.270 -0.235 0.071 0.621 323 P HA -0.014 nan 4.420 nan 0.000 0.271 323 P C -1.499 175.845 177.300 0.073 0.000 1.218 323 P CA -0.621 62.528 63.100 0.082 0.000 0.780 323 P CB 0.834 32.564 31.700 0.051 0.000 0.901 324 C N 3.047 122.406 119.300 0.099 0.000 2.415 324 C HA 0.230 nan 4.460 nan 0.000 0.369 324 C C 1.993 176.875 174.990 -0.180 0.000 1.279 324 C CA -1.279 57.628 59.018 -0.185 0.000 1.886 324 C CB 0.039 27.690 27.740 -0.148 0.000 2.468 324 C HN 0.559 8.881 8.230 0.152 0.000 0.553 325 H N 7.648 126.621 119.070 -0.162 0.000 2.456 325 H HA -0.276 nan 4.556 nan 0.000 0.296 325 H C 1.036 176.315 175.328 -0.081 0.000 1.079 325 H CA 2.267 58.263 56.048 -0.088 0.000 1.322 325 H CB 0.068 29.777 29.762 -0.089 0.000 1.388 325 H HN 0.648 8.417 8.280 -0.674 0.107 0.538 326 Q N -2.776 117.013 119.800 -0.019 0.000 2.201 326 Q HA 0.144 nan 4.340 nan 0.000 0.236 326 Q C 0.378 176.400 176.000 0.037 0.000 0.857 326 Q CA -1.049 54.733 55.803 -0.035 0.000 1.025 326 Q CB -0.830 27.843 28.738 -0.107 0.000 1.124 326 Q HN -0.583 7.571 8.270 -0.137 0.035 0.473 327 I N 1.424 122.064 120.570 0.117 0.000 2.423 327 I HA -0.500 nan 4.170 nan 0.000 0.254 327 I C 0.148 176.377 176.117 0.187 0.000 1.151 327 I CA 2.396 63.849 61.300 0.255 0.000 1.421 327 I CB 0.268 38.374 38.000 0.176 0.000 1.079 327 I HN -0.667 7.512 8.210 0.071 0.074 0.431 328 D N -0.729 119.705 120.400 0.057 0.000 2.218 328 D HA -0.280 nan 4.640 nan 0.000 0.204 328 D C 1.873 178.125 176.300 -0.079 0.000 0.976 328 D CA 4.376 58.380 54.000 0.007 0.000 0.853 328 D CB -0.241 40.555 40.800 -0.007 0.000 0.939 328 D HN 0.137 8.507 8.370 0.041 0.025 0.481 329 L N -0.409 120.684 121.223 -0.218 0.000 2.083 329 L HA -0.273 nan 4.340 nan 0.000 0.209 329 L C 0.963 177.515 176.870 -0.530 0.000 1.083 329 L CA 3.198 57.778 54.840 -0.434 0.000 0.752 329 L CB -0.182 41.468 42.059 -0.681 0.000 0.899 329 L HN -0.508 7.580 8.230 -0.194 0.025 0.433 330 F N -2.490 117.327 119.950 -0.221 0.000 2.234 330 F HA -0.273 nan 4.527 nan 0.000 0.296 330 F C 1.849 177.597 175.800 -0.087 0.000 1.089 330 F CA 3.643 61.462 58.000 -0.302 0.000 1.343 330 F CB -0.504 38.394 39.000 -0.170 0.000 1.040 330 F HN -0.741 7.319 8.300 -0.221 0.108 0.498 331 K N -0.653 119.843 120.400 0.159 0.000 2.057 331 K HA -0.344 nan 4.320 nan 0.000 0.207 331 K C 2.891 179.534 176.600 0.072 0.000 1.049 331 K CA 3.493 59.857 56.287 0.128 0.000 0.931 331 K CB -0.454 32.105 32.500 0.098 0.000 0.714 331 K HN -0.035 8.311 8.250 0.161 0.000 0.440 332 K N -0.910 119.495 120.400 0.008 0.000 2.211 332 K HA -0.203 nan 4.320 nan 0.000 0.203 332 K C 1.422 178.023 176.600 0.001 0.000 1.050 332 K CA 2.376 58.657 56.287 -0.009 0.000 0.945 332 K CB -0.317 32.153 32.500 -0.049 0.000 0.732 332 K HN 0.148 8.277 8.250 -0.021 0.108 0.451 333 A N -3.867 118.939 122.820 -0.024 0.000 2.238 333 A HA 0.126 nan 4.320 nan 0.000 0.208 333 A C 0.139 177.862 177.584 0.232 0.000 1.177 333 A CA -0.415 51.636 52.037 0.023 0.000 0.804 333 A CB -0.302 18.565 19.000 -0.222 0.000 0.823 333 A HN -0.543 7.415 8.150 -0.070 0.150 0.482 334 G N -2.308 106.622 108.800 0.217 0.000 2.147 334 G HA2 -0.290 nan 3.960 nan 0.000 0.244 334 G HA3 -0.290 nan 3.960 nan 0.000 0.244 334 G C -0.242 174.870 174.900 0.353 0.000 1.005 334 G CA 0.001 45.245 45.100 0.239 0.000 0.713 334 G HN -0.539 7.650 8.290 0.148 0.190 0.515 335 W N -0.244 121.101 121.300 0.074 0.000 2.251 335 W HA 0.135 nan 4.660 nan 0.000 0.329 335 W C 0.319 176.840 176.519 0.004 0.000 1.234 335 W CA -1.576 55.797 57.345 0.048 0.000 1.228 335 W CB 0.265 29.792 29.460 0.112 0.000 1.135 335 W HN -0.464 7.986 8.180 0.503 0.032 0.576 336 T N 5.796 120.400 114.554 0.083 0.000 2.727 336 T HA 0.199 nan 4.350 nan 0.000 0.298 336 T C -1.279 173.403 174.700 -0.030 0.000 0.942 336 T CA 0.359 62.459 62.100 -0.001 0.000 0.997 336 T CB -0.096 68.719 68.868 -0.089 0.000 0.917 336 T HN 1.026 9.122 8.240 -0.060 0.108 0.487 337 I N 7.693 128.267 120.570 0.006 0.000 2.304 337 I HA 0.405 nan 4.170 nan 0.000 0.291 337 I C -0.864 175.215 176.117 -0.063 0.000 1.018 337 I CA -0.862 60.416 61.300 -0.037 0.000 1.260 337 I CB 0.626 38.643 38.000 0.028 0.000 1.390 337 I HN 0.324 8.559 8.210 0.041 0.000 0.475 338 I N 9.587 130.089 120.570 -0.114 0.000 2.354 338 I HA 0.270 nan 4.170 nan 0.000 0.292 338 I C -1.132 174.915 176.117 -0.116 0.000 0.989 338 I CA -2.002 59.228 61.300 -0.117 0.000 1.188 338 I CB 1.494 39.398 38.000 -0.160 0.000 1.342 338 I HN 0.825 8.941 8.210 -0.156 0.000 0.457 339 T N 3.633 118.137 114.554 -0.083 0.000 2.743 339 T HA 0.494 nan 4.350 nan 0.000 0.292 339 T C -1.673 172.997 174.700 -0.050 0.000 0.972 339 T CA -3.728 58.330 62.100 -0.070 0.000 0.967 339 T CB 0.340 69.184 68.868 -0.040 0.000 0.926 339 T HN 0.293 8.492 8.240 -0.068 0.000 0.459 340 P HA 0.351 nan 4.420 nan 0.000 0.272 340 P C -2.385 174.994 177.300 0.133 0.000 1.230 340 P CA -1.662 61.447 63.100 0.016 0.000 0.788 340 P CB -0.681 31.069 31.700 0.082 0.000 0.949 341 P HA 0.081 nan 4.420 nan 0.000 0.276 341 P C -1.063 176.313 177.300 0.127 0.000 1.261 341 P CA -0.562 62.593 63.100 0.091 0.000 0.800 341 P CB 0.827 32.537 31.700 0.016 0.000 1.066 342 T N -4.102 110.482 114.554 0.050 0.000 2.900 342 T HA 0.067 nan 4.350 nan 0.000 0.307 342 T C -1.181 173.321 174.700 -0.330 0.000 1.065 342 T CA -2.059 59.922 62.100 -0.198 0.000 1.105 342 T CB -0.740 68.063 68.868 -0.108 0.000 0.979 342 T HN -0.222 8.053 8.240 0.058 0.000 0.544 343 P HA 0.103 nan 4.420 nan 0.000 0.272 343 P C -0.665 176.484 177.300 -0.252 0.000 1.223 343 P CA -0.622 62.236 63.100 -0.404 0.000 0.784 343 P CB 0.558 31.929 31.700 -0.549 0.000 0.923 344 I N -5.635 114.835 120.570 -0.166 0.000 3.974 344 I HA 0.247 nan 4.170 nan 0.000 0.334 344 I C -0.048 176.001 176.117 -0.113 0.000 1.437 344 I CA -1.180 60.048 61.300 -0.120 0.000 1.113 344 I CB 0.764 38.714 38.000 -0.084 0.000 1.063 344 I HN 0.001 8.648 8.210 -0.149 -0.525 0.400 345 I N 3.842 124.331 120.570 -0.134 0.000 2.683 345 I HA 0.007 nan 4.170 nan 0.000 0.286 345 I C -2.251 173.811 176.117 -0.092 0.000 1.175 345 I CA -2.211 59.015 61.300 -0.124 0.000 1.429 345 I CB 1.410 39.331 38.000 -0.131 0.000 1.371 345 I HN -0.727 7.388 8.210 -0.162 -0.003 0.569 346 P HA -0.022 nan 4.420 nan 0.000 0.266 346 P C -0.799 176.492 177.300 -0.015 0.000 1.195 346 P CA 0.114 63.193 63.100 -0.036 0.000 0.768 346 P CB 0.727 32.416 31.700 -0.018 0.000 0.838 347 D N 1.479 121.865 120.400 -0.023 0.000 2.312 347 D HA -0.229 nan 4.640 nan 0.000 0.211 347 D C 0.796 177.088 176.300 -0.013 0.000 0.964 347 D CA 2.656 56.641 54.000 -0.026 0.000 0.877 347 D CB -0.219 40.561 40.800 -0.034 0.000 0.924 347 D HN 0.381 8.735 8.370 -0.027 0.000 0.515 348 D N -5.584 114.818 120.400 0.005 0.000 2.347 348 D HA -0.188 nan 4.640 nan 0.000 0.213 348 D C 0.086 176.395 176.300 0.016 0.000 0.985 348 D CA 0.444 54.449 54.000 0.007 0.000 0.879 348 D CB -0.301 40.506 40.800 0.012 0.000 0.919 348 D HN -0.060 8.266 8.370 0.007 0.048 0.526 349 H N 2.494 121.523 119.070 -0.069 0.000 2.722 349 H HA 0.143 nan 4.556 nan 0.000 0.328 349 H C -1.427 173.799 175.328 -0.169 0.000 1.067 349 H CA -1.939 54.047 56.048 -0.103 0.000 1.447 349 H CB 1.405 31.107 29.762 -0.101 0.000 1.469 349 H HN -0.645 7.552 8.280 0.108 0.148 0.544 350 P HA 0.014 nan 4.420 nan 0.000 0.276 350 P C -1.477 175.139 177.300 -1.141 0.000 1.253 350 P CA -0.346 62.170 63.100 -0.972 0.000 0.766 350 P CB 0.381 31.237 31.700 -1.406 0.000 0.845 351 L N 3.795 124.603 121.223 -0.692 0.000 2.445 351 L HA 0.231 nan 4.340 nan 0.000 0.252 351 L C 0.080 176.649 176.870 -0.502 0.000 1.105 351 L CA -0.720 53.859 54.840 -0.435 0.000 0.943 351 L CB -0.084 41.898 42.059 -0.129 0.000 1.277 351 L HN 0.072 8.082 8.230 -0.366 0.000 0.465 352 W N 1.778 122.793 121.300 -0.475 0.000 2.402 352 W HA -0.150 nan 4.660 nan 0.000 0.286 352 W C 1.009 177.596 176.519 0.114 0.000 1.221 352 W CA 2.555 59.630 57.345 -0.451 0.000 1.257 352 W CB 0.143 29.488 29.460 -0.191 0.000 1.120 352 W HN -0.109 7.643 8.180 -0.714 0.000 0.551 353 M N -4.908 114.915 119.600 0.373 0.000 2.333 353 M HA 0.090 nan 4.480 nan 0.000 0.257 353 M C -0.908 175.591 176.300 0.332 0.000 1.078 353 M CA 0.215 55.761 55.300 0.411 0.000 1.005 353 M CB 1.016 33.842 32.600 0.376 0.000 1.444 353 M HN -0.539 7.870 8.290 0.243 0.027 0.496 354 S N -1.633 114.236 115.700 0.282 0.000 2.843 354 S HA 0.195 nan 4.470 nan 0.000 0.301 354 S C -1.073 173.679 174.600 0.254 0.000 1.206 354 S CA -1.313 57.058 58.200 0.286 0.000 0.875 354 S CB 1.774 65.102 63.200 0.213 0.000 1.248 354 S HN -0.786 7.652 8.310 0.214 0.000 0.555 355 S N -1.126 114.729 115.700 0.258 0.000 2.745 355 S HA 0.215 nan 4.470 nan 0.000 0.292 355 S C 0.969 175.630 174.600 0.102 0.000 1.127 355 S CA -1.043 57.269 58.200 0.187 0.000 1.007 355 S CB 2.278 65.703 63.200 0.375 0.000 1.165 355 S HN 0.051 8.528 8.310 0.279 0.000 0.544 356 K N 0.835 121.242 120.400 0.012 0.000 2.439 356 K HA -0.099 nan 4.320 nan 0.000 0.197 356 K C 1.847 178.361 176.600 -0.144 0.000 1.041 356 K CA 2.086 58.302 56.287 -0.119 0.000 0.970 356 K CB -0.164 32.176 32.500 -0.268 0.000 0.773 356 K HN 0.316 8.578 8.250 0.021 0.000 0.479 357 W N -1.083 120.251 121.300 0.057 0.000 3.109 357 W HA -0.185 nan 4.660 nan 0.000 0.242 357 W C 0.970 177.527 176.519 0.064 0.000 1.318 357 W CA 1.038 58.416 57.345 0.056 0.000 1.491 357 W CB -0.600 28.894 29.460 0.056 0.000 1.120 357 W HN -0.396 7.892 8.180 0.275 0.058 0.715 358 L N -0.820 120.527 121.223 0.207 0.000 2.353 358 L HA -0.466 nan 4.340 nan 0.000 0.220 358 L C 1.809 178.778 176.870 0.165 0.000 1.133 358 L CA 2.200 57.142 54.840 0.170 0.000 0.798 358 L CB -0.990 41.131 42.059 0.104 0.000 0.922 358 L HN -0.432 7.769 8.230 0.136 0.111 0.445 359 S N 1.344 117.128 115.700 0.140 0.000 2.400 359 S HA -0.332 nan 4.470 nan 0.000 0.232 359 S C 1.067 175.814 174.600 0.245 0.000 1.025 359 S CA 2.870 61.158 58.200 0.148 0.000 0.993 359 S CB -0.220 63.008 63.200 0.046 0.000 0.808 359 S HN -0.468 7.842 8.310 0.091 0.055 0.478 360 M N -4.675 115.104 119.600 0.299 0.000 2.495 360 M HA 0.197 nan 4.480 nan 0.000 0.237 360 M C 0.112 176.547 176.300 0.225 0.000 1.131 360 M CA 0.228 55.694 55.300 0.277 0.000 1.032 360 M CB 0.427 33.187 32.600 0.267 0.000 1.513 360 M HN -0.694 7.784 8.290 0.351 0.022 0.488 361 N N 3.498 122.341 118.700 0.238 0.000 3.111 361 N HA 0.069 nan 4.740 nan 0.000 0.302 361 N C -1.219 174.475 175.510 0.306 0.000 1.317 361 N CA -0.676 52.510 53.050 0.227 0.000 1.151 361 N CB -0.092 38.530 38.487 0.225 0.000 1.456 361 N HN -0.416 7.909 8.380 0.250 0.204 0.547 362 V N -3.634 116.441 119.914 0.269 0.000 3.133 362 V HA 0.445 nan 4.120 nan 0.000 0.305 362 V C -1.406 174.819 176.094 0.218 0.000 1.084 362 V CA -1.524 60.932 62.300 0.260 0.000 1.089 362 V CB 0.804 32.702 31.823 0.124 0.000 1.073 362 V HN -0.406 7.819 8.190 0.222 0.098 0.477 363 L N 3.065 124.380 121.223 0.154 0.000 2.333 363 L HA 0.540 nan 4.340 nan 0.000 0.280 363 L C -1.316 175.561 176.870 0.012 0.000 1.004 363 L CA -0.886 54.054 54.840 0.166 0.000 0.820 363 L CB 3.764 45.943 42.059 0.200 0.000 1.247 363 L HN -0.325 7.931 8.230 0.043 0.000 0.416 364 M N 4.863 124.494 119.600 0.051 0.000 2.144 364 M HA 0.343 nan 4.480 nan 0.000 0.356 364 M C 0.488 176.796 176.300 0.013 0.000 1.217 364 M CA -1.415 53.885 55.300 0.001 0.000 1.087 364 M CB -0.474 32.166 32.600 0.067 0.000 1.609 364 M HN 0.771 9.139 8.290 0.130 0.000 0.467 365 L N 2.824 124.028 121.223 -0.031 0.000 2.270 365 L HA -0.053 nan 4.340 nan 0.000 0.210 365 L C -0.362 176.512 176.870 0.008 0.000 1.104 365 L CA 2.175 57.004 54.840 -0.019 0.000 0.804 365 L CB -0.125 41.904 42.059 -0.049 0.000 0.937 365 L HN 0.785 8.867 8.230 -0.074 0.103 0.450 366 D N -4.330 116.080 120.400 0.017 0.000 2.792 366 D HA 0.036 nan 4.640 nan 0.000 0.335 366 D C 0.876 177.212 176.300 0.060 0.000 1.353 366 D CA -0.533 53.501 54.000 0.056 0.000 0.839 366 D CB 0.062 40.884 40.800 0.036 0.000 1.396 366 D HN -0.635 7.710 8.370 -0.008 0.021 0.479 367 E N -1.628 118.620 120.200 0.079 0.000 2.160 367 E HA -0.283 nan 4.350 nan 0.000 0.195 367 E C 0.845 177.425 176.600 -0.033 0.000 0.991 367 E CA 2.964 59.375 56.400 0.018 0.000 0.810 367 E CB 0.002 29.695 29.700 -0.013 0.000 0.742 367 E HN 0.247 8.668 8.360 0.102 0.000 0.466 368 K N -4.959 115.425 120.400 -0.027 0.000 2.358 368 K HA 0.187 nan 4.320 nan 0.000 0.197 368 K C -1.189 175.370 176.600 -0.067 0.000 1.025 368 K CA -0.938 55.324 56.287 -0.042 0.000 1.104 368 K CB 0.852 33.335 32.500 -0.028 0.000 0.855 368 K HN -0.141 8.346 8.250 -0.010 -0.243 0.531 369 R N -1.817 118.634 120.500 -0.083 0.000 2.513 369 R HA 0.605 nan 4.340 nan 0.000 0.301 369 R C -2.351 173.842 176.300 -0.177 0.000 0.968 369 R CA -0.745 55.284 56.100 -0.118 0.000 0.872 369 R CB 3.153 33.401 30.300 -0.086 0.000 1.177 369 R HN -0.479 7.872 8.270 -0.061 -0.117 0.444 370 V N 4.590 124.336 119.914 -0.281 0.000 2.656 370 V HA 0.742 nan 4.120 nan 0.000 0.307 370 V C -2.413 173.447 176.094 -0.390 0.000 1.051 370 V CA -2.574 59.490 62.300 -0.392 0.000 0.893 370 V CB 4.326 35.687 31.823 -0.770 0.000 0.999 370 V HN 0.760 8.786 8.190 -0.273 0.000 0.426 371 M N 9.718 129.076 119.600 -0.403 0.000 2.084 371 M HA 0.611 nan 4.480 nan 0.000 0.351 371 M C -2.399 173.445 176.300 -0.759 0.000 1.240 371 M CA 0.030 54.966 55.300 -0.607 0.000 1.083 371 M CB 1.277 33.468 32.600 -0.681 0.000 1.593 371 M HN 0.566 8.660 8.290 -0.327 0.000 0.463 372 V N 6.447 126.002 119.914 -0.598 0.000 3.001 372 V HA 0.488 nan 4.120 nan 0.000 0.314 372 V C -2.791 173.320 176.094 0.027 0.000 1.099 372 V CA -3.229 58.948 62.300 -0.205 0.000 0.989 372 V CB 4.507 36.288 31.823 -0.071 0.000 1.040 372 V HN 0.385 8.270 8.190 -0.509 0.000 0.434 373 D N 3.377 124.000 120.400 0.372 0.000 2.425 373 D HA -0.017 nan 4.640 nan 0.000 0.247 373 D C 0.960 177.337 176.300 0.128 0.000 1.147 373 D CA 0.836 55.032 54.000 0.326 0.000 0.879 373 D CB 1.271 42.201 40.800 0.216 0.000 1.179 373 D HN 0.338 8.940 8.370 0.387 0.000 0.456 374 A N 8.545 131.418 122.820 0.088 0.000 1.978 374 A HA -0.259 nan 4.320 nan 0.000 0.220 374 A C 1.093 178.683 177.584 0.010 0.000 1.170 374 A CA 2.715 54.769 52.037 0.028 0.000 0.636 374 A CB -0.208 18.799 19.000 0.011 0.000 0.810 374 A HN 0.604 8.725 8.150 0.127 0.105 0.448 375 N N -4.414 114.286 118.700 0.000 0.000 2.409 375 N HA -0.083 nan 4.740 nan 0.000 0.179 375 N C -0.025 175.474 175.510 -0.019 0.000 1.032 375 N CA 1.390 54.425 53.050 -0.026 0.000 0.898 375 N CB 0.502 38.952 38.487 -0.061 0.000 0.971 375 N HN -0.463 8.137 8.380 0.010 -0.215 0.441 376 E N 1.201 121.405 120.200 0.008 0.000 2.028 376 E HA 0.168 nan 4.350 nan 0.000 0.275 376 E C -0.051 176.565 176.600 0.025 0.000 1.171 376 E CA -0.900 55.506 56.400 0.010 0.000 1.186 376 E CB -1.590 28.132 29.700 0.036 0.000 1.256 376 E HN -0.554 7.676 8.360 0.031 0.149 0.474 377 V N 3.360 123.278 119.914 0.007 0.000 2.343 377 V HA -0.271 nan 4.120 nan 0.000 0.247 377 V C -0.478 175.624 176.094 0.014 0.000 1.051 377 V CA 6.066 68.373 62.300 0.011 0.000 1.036 377 V CB -2.779 29.043 31.823 -0.002 0.000 0.654 377 V HN -0.521 7.625 8.190 -0.008 0.039 0.451 378 P HA -0.274 nan 4.420 nan 0.000 0.215 378 P C 1.639 178.935 177.300 -0.006 0.000 1.157 378 P CA 3.626 66.721 63.100 -0.007 0.000 0.874 378 P CB -0.364 31.324 31.700 -0.019 0.000 0.790 379 I N -4.515 116.062 120.570 0.012 0.000 2.546 379 I HA -0.413 nan 4.170 nan 0.000 0.255 379 I C 1.153 177.322 176.117 0.086 0.000 1.163 379 I CA 2.411 63.711 61.300 0.001 0.000 1.457 379 I CB -0.246 37.789 38.000 0.059 0.000 1.092 379 I HN -0.598 7.624 8.210 0.020 0.000 0.434 380 Q N 0.072 119.950 119.800 0.131 0.000 2.046 380 Q HA -0.385 nan 4.340 nan 0.000 0.200 380 Q C 2.340 178.413 176.000 0.122 0.000 0.975 380 Q CA 3.679 59.586 55.803 0.173 0.000 0.836 380 Q CB -0.401 28.390 28.738 0.090 0.000 0.896 380 Q HN -0.622 7.576 8.270 0.088 0.125 0.428 381 K N -0.776 119.654 120.400 0.051 0.000 2.063 381 K HA -0.300 nan 4.320 nan 0.000 0.208 381 K C 2.258 178.860 176.600 0.003 0.000 1.048 381 K CA 2.257 58.557 56.287 0.023 0.000 0.928 381 K CB -0.743 31.758 32.500 0.003 0.000 0.713 381 K HN -0.067 8.206 8.250 0.039 0.000 0.442 382 M N -0.225 119.345 119.600 -0.049 0.000 2.065 382 M HA -0.391 nan 4.480 nan 0.000 0.259 382 M C 2.215 178.436 176.300 -0.132 0.000 1.069 382 M CA 3.901 59.116 55.300 -0.142 0.000 1.110 382 M CB -0.043 32.388 32.600 -0.281 0.000 1.328 382 M HN -0.616 7.563 8.290 -0.046 0.084 0.405 383 F N -2.524 117.412 119.950 -0.024 0.000 2.134 383 F HA -0.405 nan 4.527 nan 0.000 0.299 383 F C 2.245 178.024 175.800 -0.035 0.000 1.097 383 F CA 3.668 61.647 58.000 -0.035 0.000 1.264 383 F CB -0.694 38.285 39.000 -0.036 0.000 1.001 383 F HN -0.436 7.850 8.300 -0.024 0.000 0.479 384 E N -0.678 119.618 120.200 0.160 0.000 2.110 384 E HA -0.371 nan 4.350 nan 0.000 0.193 384 E C 3.004 179.628 176.600 0.040 0.000 0.988 384 E CA 3.353 59.799 56.400 0.077 0.000 0.804 384 E CB -0.411 29.319 29.700 0.051 0.000 0.745 384 E HN 0.032 8.493 8.360 0.169 0.000 0.458 385 K N -0.850 119.564 120.400 0.022 0.000 2.362 385 K HA -0.202 nan 4.320 nan 0.000 0.200 385 K C 1.131 177.731 176.600 -0.001 0.000 1.046 385 K CA 2.299 58.587 56.287 0.001 0.000 0.952 385 K CB -0.109 32.382 32.500 -0.014 0.000 0.753 385 K HN -0.164 8.099 8.250 0.021 0.000 0.466 386 L N -2.974 118.256 121.223 0.012 0.000 2.592 386 L HA 0.063 nan 4.340 nan 0.000 0.227 386 L C -0.102 176.778 176.870 0.017 0.000 1.127 386 L CA -0.315 54.529 54.840 0.008 0.000 0.884 386 L CB 0.294 42.361 42.059 0.014 0.000 1.065 386 L HN -0.709 7.374 8.230 0.031 0.166 0.457 387 G N -1.967 106.847 108.800 0.023 0.000 2.136 387 G HA2 -0.385 nan 3.960 nan 0.000 0.242 387 G HA3 -0.385 nan 3.960 nan 0.000 0.242 387 G C -0.431 174.477 174.900 0.013 0.000 0.989 387 G CA 0.223 45.330 45.100 0.012 0.000 0.682 387 G HN -0.464 7.650 8.290 0.028 0.194 0.522 388 I N 1.442 122.038 120.570 0.043 0.000 2.312 388 I HA -0.017 nan 4.170 nan 0.000 0.290 388 I C -0.791 175.317 176.117 -0.015 0.000 1.008 388 I CA -0.602 60.706 61.300 0.013 0.000 1.226 388 I CB 0.642 38.675 38.000 0.055 0.000 1.371 388 I HN -0.303 7.916 8.210 0.079 0.038 0.468 389 T N 10.193 124.717 114.554 -0.050 0.000 2.853 389 T HA 0.053 nan 4.350 nan 0.000 0.298 389 T C -0.255 174.379 174.700 -0.110 0.000 0.978 389 T CA 1.024 63.088 62.100 -0.060 0.000 1.152 389 T CB 0.234 69.067 68.868 -0.058 0.000 0.914 389 T HN 0.479 8.689 8.240 -0.050 0.000 0.539 390 T N 3.162 117.661 114.554 -0.091 0.000 2.744 390 T HA 0.599 nan 4.350 nan 0.000 0.291 390 T C -0.375 174.249 174.700 -0.128 0.000 0.957 390 T CA -2.014 60.007 62.100 -0.132 0.000 1.002 390 T CB 0.256 69.086 68.868 -0.063 0.000 0.919 390 T HN 0.184 8.392 8.240 -0.053 0.000 0.468 391 I N 6.956 127.417 120.570 -0.181 0.000 2.307 391 I HA 0.219 nan 4.170 nan 0.000 0.287 391 I C -0.958 175.038 176.117 -0.201 0.000 1.054 391 I CA -0.688 60.511 61.300 -0.168 0.000 1.218 391 I CB 0.543 38.434 38.000 -0.182 0.000 1.398 391 I HN 1.003 9.071 8.210 -0.238 0.000 0.475 392 K N 7.066 127.390 120.400 -0.128 0.000 2.258 392 K HA 0.320 nan 4.320 nan 0.000 0.284 392 K C -1.208 175.350 176.600 -0.069 0.000 1.051 392 K CA 0.038 56.267 56.287 -0.096 0.000 0.923 392 K CB 0.342 32.816 32.500 -0.044 0.000 1.046 392 K HN 0.171 8.364 8.250 -0.096 0.000 0.474 393 V N 3.671 123.569 119.914 -0.026 0.000 2.789 393 V HA 0.223 nan 4.120 nan 0.000 0.311 393 V C -1.608 174.589 176.094 0.171 0.000 1.073 393 V CA -1.771 60.570 62.300 0.067 0.000 0.921 393 V CB 4.179 36.065 31.823 0.104 0.000 1.009 393 V HN 0.394 8.569 8.190 -0.026 0.000 0.426 394 N N 4.780 123.520 118.700 0.067 0.000 2.422 394 N HA 0.392 nan 4.740 nan 0.000 0.266 394 N C -0.438 175.038 175.510 -0.057 0.000 1.007 394 N CA -0.126 52.931 53.050 0.011 0.000 0.941 394 N CB 0.805 39.272 38.487 -0.035 0.000 1.115 394 N HN 0.258 8.655 8.380 0.028 0.000 0.492 395 I N -0.337 120.158 120.570 -0.126 0.000 3.171 395 I HA 0.424 nan 4.170 nan 0.000 0.329 395 I C -0.068 175.913 176.117 -0.226 0.000 1.522 395 I CA -1.879 59.264 61.300 -0.262 0.000 0.948 395 I CB 0.374 38.075 38.000 -0.498 0.000 1.527 395 I HN -0.213 8.152 8.210 -0.094 -0.212 0.547 396 R N 3.452 123.842 120.500 -0.183 0.000 2.103 396 R HA -0.398 nan 4.340 nan 0.000 0.242 396 R C 1.136 177.378 176.300 -0.095 0.000 1.142 396 R CA 3.471 59.436 56.100 -0.224 0.000 0.960 396 R CB -0.477 29.651 30.300 -0.286 0.000 0.858 396 R HN -0.126 8.225 8.270 -0.162 -0.179 0.439 397 N N -1.821 116.846 118.700 -0.054 0.000 2.376 397 N HA -0.124 nan 4.740 nan 0.000 0.177 397 N C 2.242 177.837 175.510 0.142 0.000 1.024 397 N CA 2.412 55.499 53.050 0.062 0.000 0.893 397 N CB 0.326 38.671 38.487 -0.237 0.000 0.980 397 N HN -0.457 8.275 8.380 -0.126 -0.428 0.439 398 A N 1.339 124.136 122.820 -0.037 0.000 1.969 398 A HA -0.193 nan 4.320 nan 0.000 0.218 398 A C 1.721 179.434 177.584 0.215 0.000 1.169 398 A CA 2.741 54.758 52.037 -0.034 0.000 0.635 398 A CB -0.617 17.989 19.000 -0.657 0.000 0.810 398 A HN 0.197 8.435 8.150 -0.147 -0.177 0.445 399 N N -1.470 117.291 118.700 0.101 0.000 2.205 399 N HA -0.331 nan 4.740 nan 0.000 0.186 399 N C 2.499 178.088 175.510 0.131 0.000 1.015 399 N CA 2.764 55.893 53.050 0.132 0.000 0.862 399 N CB -0.144 38.376 38.487 0.055 0.000 0.986 399 N HN 0.148 8.508 8.380 0.000 0.020 0.429 400 S N 1.608 117.369 115.700 0.102 0.000 2.400 400 S HA -0.315 nan 4.470 nan 0.000 0.232 400 S C 1.060 175.667 174.600 0.011 0.000 1.025 400 S CA 2.763 60.852 58.200 -0.184 0.000 0.993 400 S CB -0.132 62.748 63.200 -0.533 0.000 0.808 400 S HN -0.537 7.758 8.310 0.200 0.134 0.478 401 L N -3.179 118.125 121.223 0.135 0.000 2.465 401 L HA -0.211 nan 4.340 nan 0.000 0.224 401 L C 0.144 177.113 176.870 0.165 0.000 1.145 401 L CA 1.159 56.062 54.840 0.105 0.000 0.834 401 L CB 0.095 42.196 42.059 0.070 0.000 0.944 401 L HN -0.527 7.692 8.230 0.205 0.134 0.451 402 G N -5.129 103.764 108.800 0.155 0.000 2.183 402 G HA2 -0.216 nan 3.960 nan 0.000 0.168 402 G HA3 -0.216 nan 3.960 nan 0.000 0.168 402 G C -0.938 174.033 174.900 0.118 0.000 1.008 402 G CA -0.514 44.679 45.100 0.155 0.000 0.677 402 G HN -0.133 8.077 8.290 0.161 0.177 0.498 403 G N -1.382 107.505 108.800 0.144 0.000 2.692 403 G HA2 0.314 nan 3.960 nan 0.000 0.291 403 G HA3 0.314 nan 3.960 nan 0.000 0.291 403 G C -1.780 173.294 174.900 0.290 0.000 1.423 403 G CA -0.493 44.697 45.100 0.151 0.000 0.843 403 G HN -0.962 7.472 8.290 0.240 0.000 0.486 404 G N -1.168 107.751 108.800 0.198 0.000 2.782 404 G HA2 0.683 nan 3.960 nan 0.000 0.201 404 G HA3 0.683 nan 3.960 nan 0.000 0.201 404 G C -0.006 174.904 174.900 0.017 0.000 1.374 404 G CA -1.620 43.484 45.100 0.006 0.000 1.039 404 G HN -0.137 8.472 8.290 0.186 -0.208 0.576 405 F N -0.118 119.961 119.950 0.215 0.000 2.146 405 F HA -0.217 nan 4.527 nan 0.000 0.298 405 F C 1.632 177.565 175.800 0.221 0.000 1.096 405 F CA 3.961 62.074 58.000 0.187 0.000 1.275 405 F CB 0.100 39.164 39.000 0.106 0.000 1.008 405 F HN -0.466 7.836 8.300 0.004 0.000 0.480 406 H N -1.512 117.728 119.070 0.283 0.000 2.387 406 H HA -0.282 nan 4.556 nan 0.000 0.299 406 H C 2.275 177.680 175.328 0.127 0.000 1.090 406 H CA 4.250 60.409 56.048 0.185 0.000 1.332 406 H CB 1.093 30.949 29.762 0.156 0.000 1.386 406 H HN -0.404 8.166 8.280 0.484 0.000 0.516 407 C N -0.799 118.592 119.300 0.153 0.000 2.446 407 C HA -0.262 nan 4.460 nan 0.000 0.277 407 C C 1.950 176.883 174.990 -0.094 0.000 1.275 407 C CA 4.566 63.576 59.018 -0.014 0.000 1.727 407 C CB -1.326 26.402 27.740 -0.019 0.000 2.010 407 C HN -0.434 8.179 8.230 0.247 -0.235 0.486 408 W N -2.201 119.068 121.300 -0.052 0.000 2.961 408 W HA -0.198 nan 4.660 nan 0.000 0.240 408 W C -1.025 175.481 176.519 -0.021 0.000 1.305 408 W CA 2.039 59.350 57.345 -0.057 0.000 1.465 408 W CB -0.366 29.052 29.460 -0.070 0.000 1.135 408 W HN -0.180 8.193 8.180 0.321 0.000 0.688 409 T N -8.393 106.233 114.554 0.120 0.000 2.864 409 T HA 0.599 nan 4.350 nan 0.000 0.289 409 T C -2.695 171.981 174.700 -0.040 0.000 1.082 409 T CA -2.473 59.671 62.100 0.074 0.000 1.009 409 T CB 3.451 72.374 68.868 0.092 0.000 1.234 409 T HN -0.683 7.514 8.240 0.066 0.082 0.526 410 C N 2.201 121.490 119.300 -0.017 0.000 2.620 410 C HA 0.395 nan 4.460 nan 0.000 0.356 410 C C -2.114 172.860 174.990 -0.027 0.000 1.082 410 C CA -1.177 57.806 59.018 -0.059 0.000 1.293 410 C CB 1.963 29.667 27.740 -0.060 0.000 1.836 410 C HN 0.347 8.597 8.230 0.033 0.000 0.453 411 D N 7.846 128.216 120.400 -0.049 0.000 2.358 411 D HA -0.037 nan 4.640 nan 0.000 0.258 411 D C -0.587 175.672 176.300 -0.069 0.000 1.223 411 D CA 0.427 54.402 54.000 -0.040 0.000 0.886 411 D CB -0.089 40.689 40.800 -0.037 0.000 1.120 411 D HN -0.071 8.252 8.370 -0.077 0.000 0.482 412 V N 1.072 120.943 119.914 -0.071 0.000 2.599 412 V HA -0.014 nan 4.120 nan 0.000 0.245 412 V C -0.251 175.728 176.094 -0.191 0.000 1.046 412 V CA 2.301 64.512 62.300 -0.148 0.000 1.065 412 V CB 0.870 32.595 31.823 -0.163 0.000 0.703 412 V HN 0.119 8.286 8.190 -0.038 0.000 0.464 413 R N -2.245 118.173 120.500 -0.135 0.000 2.533 413 R HA 0.477 nan 4.340 nan 0.000 0.288 413 R C -2.532 173.721 176.300 -0.078 0.000 1.039 413 R CA -0.434 55.591 56.100 -0.125 0.000 0.909 413 R CB 3.108 33.337 30.300 -0.119 0.000 1.195 413 R HN -0.546 7.667 8.270 -0.094 0.000 0.438 414 R N 4.566 125.020 120.500 -0.076 0.000 2.621 414 R HA 0.575 nan 4.340 nan 0.000 0.292 414 R C -1.669 174.626 176.300 -0.008 0.000 0.969 414 R CA -1.660 54.414 56.100 -0.043 0.000 0.887 414 R CB 3.541 33.802 30.300 -0.065 0.000 1.180 414 R HN 0.664 8.872 8.270 -0.103 0.000 0.450 415 R N 3.849 124.357 120.500 0.013 0.000 2.288 415 R HA -0.080 nan 4.340 nan 0.000 0.330 415 R C -0.943 175.398 176.300 0.069 0.000 1.069 415 R CA 0.739 56.862 56.100 0.038 0.000 0.941 415 R CB -0.078 30.242 30.300 0.032 0.000 0.998 415 R HN 0.687 8.846 8.270 0.009 0.117 0.452 416 G N 4.167 113.032 108.800 0.108 0.000 2.320 416 G HA2 -0.001 nan 3.960 nan 0.000 0.296 416 G HA3 -0.001 nan 3.960 nan 0.000 0.296 416 G C -2.828 172.183 174.900 0.185 0.000 1.306 416 G CA 0.356 45.538 45.100 0.138 0.000 0.836 416 G HN -0.261 8.098 8.290 0.115 0.000 0.517 417 T N -4.091 110.512 114.554 0.082 0.000 2.940 417 T HA 0.330 nan 4.350 nan 0.000 0.288 417 T C -0.642 173.793 174.700 -0.443 0.000 1.045 417 T CA -2.024 59.997 62.100 -0.132 0.000 1.018 417 T CB 2.736 71.548 68.868 -0.093 0.000 1.151 417 T HN 0.091 8.385 8.240 0.090 0.000 0.529 418 L N 1.656 122.339 121.223 -0.900 0.000 2.361 418 L HA 0.128 nan 4.340 nan 0.000 0.278 418 L C -0.838 175.818 176.870 -0.357 0.000 1.113 418 L CA 0.290 54.635 54.840 -0.825 0.000 0.849 418 L CB 0.230 41.798 42.059 -0.819 0.000 1.155 418 L HN 0.143 7.881 8.230 -0.820 0.000 0.452 419 Q N 4.729 124.377 119.800 -0.252 0.000 2.615 419 Q HA 0.263 nan 4.340 nan 0.000 0.298 419 Q C -2.160 173.556 176.000 -0.475 0.000 1.023 419 Q CA -1.405 54.187 55.803 -0.352 0.000 0.768 419 Q CB 4.249 32.739 28.738 -0.412 0.000 1.500 419 Q HN 0.055 8.239 8.270 -0.144 0.000 0.441 420 S N -0.978 114.439 115.700 -0.473 0.000 2.472 420 S HA 0.338 nan 4.470 nan 0.000 0.303 420 S C -0.816 173.557 174.600 -0.378 0.000 1.099 420 S CA -1.291 56.739 58.200 -0.284 0.000 1.077 420 S CB 0.483 63.633 63.200 -0.082 0.000 1.031 420 S HN 0.186 8.265 8.310 -0.385 0.000 0.487 421 Y N 4.779 125.297 120.300 0.363 0.000 2.588 421 Y HA 0.206 nan 4.550 nan 0.000 0.247 421 Y C -0.820 175.464 175.900 0.640 0.000 1.157 421 Y CA -0.486 57.869 58.100 0.425 0.000 1.215 421 Y CB 0.662 39.384 38.460 0.435 0.000 1.245 421 Y HN 0.947 9.431 8.280 0.339 0.000 0.534 422 L N -0.315 121.235 121.223 0.546 0.000 2.857 422 L HA 0.100 nan 4.340 nan 0.000 0.249 422 L C -1.014 175.976 176.870 0.199 0.000 1.172 422 L CA -0.124 54.939 54.840 0.371 0.000 0.980 422 L CB 0.214 42.412 42.059 0.231 0.000 1.299 422 L HN -0.501 7.890 8.230 0.379 0.066 0.535 423 D N 0.000 120.519 120.400 0.198 0.000 6.856 423 D HA 0.000 nan 4.640 nan 0.000 0.175 423 D CA 0.000 54.068 54.000 0.113 0.000 0.868 423 D CB 0.000 40.853 40.800 0.088 0.000 0.688 423 D HN 0.000 8.429 8.370 0.251 0.092 0.683