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 1r7x_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVXXXXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPSFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYMGAFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.291 176.300 -0.016 0.000 1.140 63 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 63 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 64 V N 2.132 122.037 119.914 -0.014 0.000 2.785 64 V HA 0.509 4.629 4.120 0.000 0.000 0.300 64 V C 0.404 176.496 176.094 -0.003 0.000 1.062 64 V CA -0.636 61.660 62.300 -0.005 0.000 1.029 64 V CB 1.327 33.149 31.823 -0.001 0.000 1.024 64 V HN 0.462 nan 8.190 nan 0.000 0.477 65 S N 3.735 119.437 115.700 0.003 0.000 2.558 65 S HA 0.247 4.717 4.470 0.000 0.000 0.288 65 S C -0.108 174.499 174.600 0.013 0.000 1.318 65 S CA -0.291 57.914 58.200 0.008 0.000 1.056 65 S CB -0.029 63.177 63.200 0.009 0.000 0.853 65 S HN 0.426 nan 8.310 nan 0.000 0.505 66 L N 4.765 126.000 121.223 0.020 0.000 2.395 66 L HA 0.368 4.709 4.340 0.000 0.000 0.269 66 L C -1.325 175.566 176.870 0.035 0.000 1.133 66 L CA -1.610 53.249 54.840 0.032 0.000 0.812 66 L CB 0.017 42.105 42.059 0.047 0.000 1.125 66 L HN 0.476 nan 8.230 nan 0.000 0.452 67 P HA 0.130 nan 4.420 nan 0.000 0.277 67 P C -0.855 176.470 177.300 0.040 0.000 1.271 67 P CA -0.863 62.257 63.100 0.032 0.000 0.795 67 P CB 0.623 32.340 31.700 0.029 0.000 1.101 68 R N 0.964 121.479 120.500 0.026 0.000 2.538 68 R HA 0.214 4.554 4.340 0.000 0.000 0.282 68 R C -0.496 175.823 176.300 0.032 0.000 1.009 68 R CA 0.519 56.628 56.100 0.016 0.000 1.063 68 R CB -0.136 30.164 30.300 -0.000 0.000 0.945 68 R HN 0.460 nan 8.270 nan 0.000 0.414 69 M N 4.164 123.782 119.600 0.030 0.000 2.446 69 M HA 0.304 4.784 4.480 0.000 0.000 0.294 69 M C -1.325 174.928 176.300 -0.077 0.000 1.158 69 M CA -1.090 54.256 55.300 0.076 0.000 0.899 69 M CB 2.702 35.466 32.600 0.273 0.000 1.687 69 M HN 0.273 nan 8.290 nan 0.000 0.455 70 V N 3.683 123.578 119.914 -0.031 0.000 2.357 70 V HA 0.643 4.763 4.120 0.000 0.000 0.284 70 V C -1.239 174.842 176.094 -0.022 0.000 1.018 70 V CA -0.484 61.734 62.300 -0.137 0.000 0.841 70 V CB 0.792 32.580 31.823 -0.059 0.000 0.991 70 V HN 0.829 nan 8.190 nan 0.000 0.437 71 Y N 3.409 123.711 120.300 0.004 0.000 2.689 71 Y HA 0.812 5.362 4.550 0.000 0.000 0.333 71 Y C -3.022 172.879 175.900 0.001 0.000 1.208 71 Y CA -3.280 54.822 58.100 0.003 0.000 1.055 71 Y CB 0.041 38.505 38.460 0.007 0.000 1.304 71 Y HN 0.415 nan 8.280 nan 0.000 0.455 72 P HA 0.091 nan 4.420 nan 0.000 0.264 72 P C -0.913 176.511 177.300 0.207 0.000 1.193 72 P CA -0.214 62.977 63.100 0.150 0.000 0.763 72 P CB 0.629 32.391 31.700 0.103 0.000 0.810 73 Q N 4.734 124.594 119.800 0.100 0.000 2.289 73 Q HA 0.111 4.451 4.340 0.000 0.000 0.273 73 Q C -1.856 174.202 176.000 0.097 0.000 1.029 73 Q CA -1.581 54.280 55.803 0.096 0.000 0.896 73 Q CB 0.276 29.035 28.738 0.035 0.000 1.182 73 Q HN 0.334 nan 8.270 nan 0.000 0.385 74 P HA 0.053 nan 4.420 nan 0.000 0.271 74 P C -1.419 175.909 177.300 0.048 0.000 1.216 74 P CA 0.223 63.367 63.100 0.073 0.000 0.776 74 P CB 0.581 32.325 31.700 0.075 0.000 0.881 75 K N 1.970 122.390 120.400 0.033 0.000 2.292 75 K HA 0.214 4.534 4.320 0.000 0.000 0.270 75 K C 1.227 177.839 176.600 0.020 0.000 1.062 75 K CA -0.703 55.597 56.287 0.023 0.000 0.916 75 K CB 1.310 33.819 32.500 0.015 0.000 1.166 75 K HN 0.078 nan 8.250 nan 0.000 0.458 76 V N 3.181 123.108 119.914 0.021 0.000 2.392 76 V HA -0.234 3.886 4.120 0.000 0.000 0.249 76 V C 1.500 177.602 176.094 0.014 0.000 1.059 76 V CA 1.636 63.947 62.300 0.019 0.000 1.051 76 V CB -0.377 31.457 31.823 0.019 0.000 0.658 76 V HN 0.691 nan 8.190 nan 0.000 0.455 77 L N -0.286 120.943 121.223 0.011 0.000 2.728 77 L HA 0.199 4.539 4.340 0.000 0.000 0.235 77 L C 0.095 176.967 176.870 0.004 0.000 1.197 77 L CA 0.211 55.055 54.840 0.007 0.000 0.992 77 L CB -0.163 41.900 42.059 0.006 0.000 1.263 77 L HN 0.220 nan 8.230 nan 0.000 0.484 78 T N 0.102 114.658 114.554 0.004 0.000 3.038 78 T HA 0.318 4.668 4.350 0.000 0.000 0.344 78 T C -2.405 172.293 174.700 -0.002 0.000 1.054 78 T CA -1.075 61.025 62.100 -0.001 0.000 1.092 78 T CB 1.617 70.484 68.868 -0.001 0.000 1.031 78 T HN -0.161 nan 8.240 nan 0.000 0.482 79 P HA 0.179 nan 4.420 nan 0.000 0.266 79 P C 0.639 177.929 177.300 -0.018 0.000 1.195 79 P CA -0.389 62.705 63.100 -0.009 0.000 0.768 79 P CB 0.573 32.263 31.700 -0.016 0.000 0.838 80 C N 2.362 121.653 119.300 -0.015 0.000 2.453 80 C HA -0.005 4.455 4.460 0.000 0.000 0.277 80 C C 1.044 176.006 174.990 -0.047 0.000 1.262 80 C CA 0.838 59.842 59.018 -0.024 0.000 1.718 80 C CB -0.776 26.958 27.740 -0.011 0.000 2.031 80 C HN 0.477 nan 8.230 nan 0.000 0.480 81 R N 0.206 120.668 120.500 -0.063 0.000 2.561 81 R HA 0.291 4.631 4.340 0.000 0.000 0.297 81 R C -0.094 176.142 176.300 -0.106 0.000 0.969 81 R CA -0.218 55.813 56.100 -0.114 0.000 0.879 81 R CB 1.101 31.283 30.300 -0.196 0.000 1.178 81 R HN 0.394 nan 8.270 nan 0.000 0.445 82 K N 0.428 120.765 120.400 -0.104 0.000 2.373 82 K HA 0.024 4.344 4.320 0.000 0.000 0.200 82 K C 0.454 176.998 176.600 -0.094 0.000 1.054 82 K CA 0.205 56.445 56.287 -0.079 0.000 1.065 82 K CB 0.719 33.187 32.500 -0.053 0.000 0.886 82 K HN 0.489 nan 8.250 nan 0.000 0.546 83 D N 0.655 120.970 120.400 -0.142 0.000 2.346 83 D HA -0.043 4.597 4.640 0.000 0.000 0.206 83 D C 0.776 176.953 176.300 -0.204 0.000 1.001 83 D CA 0.241 54.152 54.000 -0.148 0.000 0.871 83 D CB 0.132 40.841 40.800 -0.152 0.000 0.943 83 D HN 0.027 nan 8.370 nan 0.000 0.518 84 V N -2.441 117.284 119.914 -0.314 0.000 3.130 84 V HA 0.542 4.662 4.120 0.000 0.000 0.310 84 V C -0.764 175.209 176.094 -0.203 0.000 1.158 84 V CA -1.539 60.534 62.300 -0.379 0.000 1.029 84 V CB 2.068 33.233 31.823 -1.097 0.000 1.057 84 V HN -0.016 nan 8.190 nan 0.000 0.436 85 L N 3.117 124.338 121.223 -0.004 0.000 2.360 85 L HA 0.528 4.868 4.340 0.000 0.000 0.276 85 L C 0.880 177.867 176.870 0.195 0.000 1.121 85 L CA 0.759 55.666 54.840 0.111 0.000 0.845 85 L CB 1.482 43.667 42.059 0.211 0.000 1.143 85 L HN 0.879 nan 8.230 nan 0.000 0.452 86 V N 3.476 123.471 119.914 0.134 0.000 3.578 86 V HA 0.393 4.513 4.120 0.000 0.000 0.290 86 V C 0.200 176.379 176.094 0.142 0.000 1.376 86 V CA 0.233 62.658 62.300 0.209 0.000 1.083 86 V CB 0.262 32.170 31.823 0.142 0.000 0.911 86 V HN 0.492 nan 8.190 nan 0.000 0.433 87 V N 1.164 121.126 119.914 0.081 0.000 2.932 87 V HA 0.664 4.784 4.120 0.000 0.000 0.307 87 V C 0.147 176.203 176.094 -0.064 0.000 1.147 87 V CA 0.474 62.774 62.300 0.001 0.000 0.951 87 V CB 2.419 34.241 31.823 -0.001 0.000 1.031 87 V HN 0.662 nan 8.190 nan 0.000 0.426 88 T N 3.594 118.003 114.554 -0.242 0.000 2.816 88 T HA 0.461 4.811 4.350 0.000 0.000 0.282 88 T C -1.958 172.491 174.700 -0.418 0.000 0.993 88 T CA -1.221 60.592 62.100 -0.478 0.000 0.994 88 T CB 1.268 69.340 68.868 -1.327 0.000 1.025 88 T HN 0.523 nan 8.240 nan 0.000 0.529 89 P HA 0.081 nan 4.420 nan 0.000 0.228 89 P C 0.255 177.626 177.300 0.118 0.000 1.151 89 P CA 0.625 63.715 63.100 -0.016 0.000 0.770 89 P CB -0.157 31.620 31.700 0.129 0.000 0.786 90 W N -1.872 119.495 121.300 0.112 0.000 3.067 90 W HA 0.509 5.169 4.660 0.000 0.000 0.417 90 W C -0.319 176.254 176.519 0.090 0.000 1.029 90 W CA -0.587 56.811 57.345 0.088 0.000 1.992 90 W CB -0.982 28.529 29.460 0.085 0.000 1.122 90 W HN -0.329 nan 8.180 nan 0.000 0.681 91 L N 0.576 121.765 121.223 -0.057 0.000 3.865 91 L HA -0.265 4.075 4.340 0.000 0.000 0.408 91 L C 0.596 177.445 176.870 -0.035 0.000 1.209 91 L CA 0.614 55.435 54.840 -0.031 0.000 0.940 91 L CB -2.127 39.966 42.059 0.057 0.000 1.971 91 L HN 0.415 nan 8.230 nan 0.000 0.899 92 A N -0.529 122.180 122.820 -0.186 0.000 2.290 92 A HA 0.772 5.092 4.320 0.000 0.000 0.310 92 A C -2.175 175.368 177.584 -0.068 0.000 1.202 92 A CA -1.389 50.622 52.037 -0.042 0.000 0.837 92 A CB 0.646 19.692 19.000 0.077 0.000 1.139 92 A HN 0.003 nan 8.150 nan 0.000 0.509 93 P HA 0.253 nan 4.420 nan 0.000 0.271 93 P C -0.782 176.514 177.300 -0.007 0.000 1.218 93 P CA 0.213 63.319 63.100 0.009 0.000 0.780 93 P CB 0.505 32.220 31.700 0.024 0.000 0.901 94 I N 2.365 122.956 120.570 0.036 0.000 2.354 94 I HA 0.150 4.320 4.170 0.000 0.000 0.286 94 I C -0.257 175.875 176.117 0.025 0.000 1.007 94 I CA -1.029 60.267 61.300 -0.008 0.000 1.167 94 I CB 1.362 39.420 38.000 0.096 0.000 1.320 94 I HN -0.031 nan 8.210 nan 0.000 0.458 95 V N 6.378 126.212 119.914 -0.134 0.000 2.403 95 V HA 0.042 4.162 4.120 0.000 0.000 0.265 95 V C -0.578 175.510 176.094 -0.010 0.000 1.034 95 V CA 0.081 62.360 62.300 -0.035 0.000 1.036 95 V CB -0.723 30.975 31.823 -0.208 0.000 1.032 95 V HN 0.564 nan 8.190 nan 0.000 0.478 96 W N 2.072 123.515 121.300 0.239 0.000 2.864 96 W HA 0.568 5.228 4.660 0.000 0.000 0.343 96 W C 0.107 176.735 176.519 0.180 0.000 1.109 96 W CA -1.008 56.450 57.345 0.190 0.000 1.192 96 W CB 1.168 30.675 29.460 0.078 0.000 1.426 96 W HN 0.427 nan 8.180 nan 0.000 0.529 97 E N 0.715 121.122 120.200 0.345 0.000 2.415 97 E HA 0.365 4.716 4.350 0.000 0.000 0.263 97 E C 1.045 177.625 176.600 -0.033 0.000 0.995 97 E CA 1.949 58.379 56.400 0.051 0.000 0.915 97 E CB 0.445 30.169 29.700 0.040 0.000 0.951 97 E HN 0.690 nan 8.360 nan 0.000 0.449 98 G N 2.812 111.463 108.800 -0.249 0.000 2.213 98 G HA2 -0.314 3.646 3.960 0.000 0.000 0.226 98 G HA3 -0.314 3.646 3.960 0.000 0.000 0.226 98 G C 0.949 175.779 174.900 -0.116 0.000 0.992 98 G CA 0.741 45.741 45.100 -0.168 0.000 0.632 98 G HN 0.826 nan 8.290 nan 0.000 0.511 99 T N -1.315 113.212 114.554 -0.046 0.000 3.057 99 T HA 0.555 4.905 4.350 0.000 0.000 0.254 99 T C 0.674 175.453 174.700 0.132 0.000 1.094 99 T CA 0.953 63.109 62.100 0.093 0.000 1.088 99 T CB -0.120 68.896 68.868 0.247 0.000 0.934 99 T HN 1.368 nan 8.240 nan 0.000 0.497 100 F N -0.095 119.869 119.950 0.024 0.000 2.588 100 F HA 0.711 5.238 4.527 0.000 0.000 0.314 100 F C -0.888 174.886 175.800 -0.043 0.000 1.069 100 F CA -1.940 56.055 58.000 -0.009 0.000 0.931 100 F CB 1.115 40.115 39.000 0.001 0.000 1.260 100 F HN -0.215 nan 8.300 nan 0.000 0.465 101 N N 3.046 121.812 118.700 0.111 0.000 2.485 101 N HA 0.154 4.894 4.740 0.000 0.000 0.243 101 N C 0.397 175.983 175.510 0.127 0.000 0.987 101 N CA -0.289 52.754 53.050 -0.012 0.000 0.940 101 N CB 1.260 39.641 38.487 -0.176 0.000 1.122 101 N HN 0.929 nan 8.380 nan 0.000 0.509 102 I N 3.328 124.008 120.570 0.183 0.000 2.567 102 I HA -0.168 4.002 4.170 0.000 0.000 0.257 102 I C 1.303 177.470 176.117 0.084 0.000 1.184 102 I CA 1.236 62.647 61.300 0.184 0.000 1.451 102 I CB 0.031 38.089 38.000 0.096 0.000 1.089 102 I HN 0.505 nan 8.210 nan 0.000 0.441 103 D N 0.318 120.736 120.400 0.031 0.000 2.117 103 D HA -0.141 4.499 4.640 0.000 0.000 0.198 103 D C 2.310 178.628 176.300 0.029 0.000 0.982 103 D CA 1.629 55.646 54.000 0.028 0.000 0.828 103 D CB -0.105 40.706 40.800 0.017 0.000 0.967 103 D HN 0.391 nan 8.370 nan 0.000 0.464 104 I N 0.789 121.343 120.570 -0.027 0.000 2.202 104 I HA -0.215 3.955 4.170 0.000 0.000 0.242 104 I C 2.510 178.659 176.117 0.054 0.000 1.091 104 I CA 0.662 61.948 61.300 -0.023 0.000 1.368 104 I CB -0.235 37.687 38.000 -0.130 0.000 1.058 104 I HN -0.054 nan 8.210 nan 0.000 0.410 105 L N 0.491 121.768 121.223 0.089 0.000 2.017 105 L HA -0.217 4.123 4.340 0.000 0.000 0.208 105 L C 2.381 179.417 176.870 0.276 0.000 1.073 105 L CA 1.261 56.211 54.840 0.182 0.000 0.745 105 L CB -0.859 41.274 42.059 0.124 0.000 0.894 105 L HN 0.318 nan 8.230 nan 0.000 0.432 106 N N -0.161 118.664 118.700 0.208 0.000 2.104 106 N HA -0.189 4.552 4.740 0.000 0.000 0.190 106 N C 1.797 177.460 175.510 0.255 0.000 1.024 106 N CA 1.142 54.367 53.050 0.292 0.000 0.853 106 N CB -0.181 38.422 38.487 0.194 0.000 1.008 106 N HN 0.318 nan 8.380 nan 0.000 0.424 107 E N 1.340 121.628 120.200 0.147 0.000 2.058 107 E HA -0.170 4.180 4.350 0.000 0.000 0.194 107 E C 1.974 178.626 176.600 0.088 0.000 0.997 107 E CA 0.956 57.413 56.400 0.096 0.000 0.801 107 E CB -0.257 29.483 29.700 0.067 0.000 0.746 107 E HN 0.535 nan 8.360 nan 0.000 0.450 108 Q N -0.581 119.261 119.800 0.069 0.000 2.061 108 Q HA -0.153 4.188 4.340 0.000 0.000 0.204 108 Q C 2.183 178.114 176.000 -0.115 0.000 0.984 108 Q CA 1.505 57.272 55.803 -0.061 0.000 0.846 108 Q CB -0.276 28.366 28.738 -0.161 0.000 0.902 108 Q HN 0.252 nan 8.270 nan 0.000 0.421 109 F N 0.107 120.088 119.950 0.051 0.000 2.259 109 F HA -0.059 4.468 4.527 0.000 0.000 0.298 109 F C 2.415 178.299 175.800 0.141 0.000 1.088 109 F CA 0.586 58.626 58.000 0.066 0.000 1.358 109 F CB 0.045 39.016 39.000 -0.048 0.000 1.040 109 F HN -0.076 nan 8.300 nan 0.000 0.505 110 R N 0.480 121.166 120.500 0.311 0.000 2.092 110 R HA -0.043 4.297 4.340 0.000 0.000 0.231 110 R C 2.223 178.578 176.300 0.092 0.000 1.119 110 R CA 0.924 57.122 56.100 0.164 0.000 0.970 110 R CB -1.143 29.179 30.300 0.038 0.000 0.864 110 R HN 0.335 nan 8.270 nan 0.000 0.440 111 L N 0.823 122.085 121.223 0.065 0.000 2.265 111 L HA -0.169 4.171 4.340 0.000 0.000 0.215 111 L C 1.785 178.673 176.870 0.029 0.000 1.117 111 L CA 1.250 56.109 54.840 0.031 0.000 0.782 111 L CB -0.199 41.867 42.059 0.010 0.000 0.914 111 L HN 0.203 nan 8.230 nan 0.000 0.441 112 Q N -0.775 119.051 119.800 0.043 0.000 2.319 112 Q HA 0.009 4.349 4.340 0.000 0.000 0.202 112 Q C 0.097 176.148 176.000 0.083 0.000 0.896 112 Q CA -0.157 55.673 55.803 0.045 0.000 0.942 112 Q CB 0.194 28.946 28.738 0.023 0.000 1.083 112 Q HN 0.338 nan 8.270 nan 0.000 0.510 113 N N 1.452 120.210 118.700 0.098 0.000 2.714 113 N HA -0.138 4.602 4.740 0.000 0.000 0.252 113 N C -1.291 174.302 175.510 0.138 0.000 1.014 113 N CA 0.768 53.878 53.050 0.101 0.000 0.735 113 N CB -1.032 37.494 38.487 0.064 0.000 0.924 113 N HN 0.079 nan 8.380 nan 0.000 0.540 114 T N 1.209 115.889 114.554 0.209 0.000 2.902 114 T HA 0.167 4.517 4.350 0.000 0.000 0.301 114 T C 0.372 175.190 174.700 0.197 0.000 1.012 114 T CA 0.420 62.672 62.100 0.252 0.000 1.151 114 T CB 0.626 69.720 68.868 0.377 0.000 0.946 114 T HN 0.239 nan 8.240 nan 0.000 0.542 115 T N 4.202 118.867 114.554 0.185 0.000 2.786 115 T HA 0.533 4.883 4.350 0.000 0.000 0.283 115 T C -0.185 174.619 174.700 0.172 0.000 0.992 115 T CA -0.540 61.651 62.100 0.151 0.000 0.954 115 T CB 0.450 69.405 68.868 0.145 0.000 0.934 115 T HN 0.302 nan 8.240 nan 0.000 0.440 116 I N 2.672 123.313 120.570 0.118 0.000 2.354 116 I HA 0.526 4.696 4.170 0.000 0.000 0.292 116 I C 0.896 177.114 176.117 0.168 0.000 0.989 116 I CA -0.344 61.032 61.300 0.125 0.000 1.188 116 I CB 1.474 39.465 38.000 -0.015 0.000 1.342 116 I HN 0.685 nan 8.210 nan 0.000 0.457 117 G N 5.874 114.787 108.800 0.188 0.000 2.356 117 G HA2 0.584 4.544 3.960 0.000 0.000 0.298 117 G HA3 0.584 4.544 3.960 0.000 0.000 0.298 117 G C -1.263 173.749 174.900 0.188 0.000 1.145 117 G CA -0.367 44.886 45.100 0.254 0.000 0.850 117 G HN 0.460 nan 8.290 nan 0.000 0.487 118 L N 2.796 124.151 121.223 0.220 0.000 2.319 118 L HA 0.644 4.984 4.340 0.000 0.000 0.281 118 L C 0.464 177.513 176.870 0.298 0.000 1.005 118 L CA -0.534 54.397 54.840 0.152 0.000 0.828 118 L CB 1.794 43.833 42.059 -0.033 0.000 1.227 118 L HN 0.594 nan 8.230 nan 0.000 0.415 119 T N 2.937 117.624 114.554 0.222 0.000 2.824 119 T HA 0.796 5.146 4.350 0.000 0.000 0.280 119 T C -0.352 174.515 174.700 0.277 0.000 0.995 119 T CA -0.426 61.863 62.100 0.316 0.000 1.009 119 T CB 1.388 70.418 68.868 0.270 0.000 0.955 119 T HN 0.762 nan 8.240 nan 0.000 0.452 120 V N 0.170 120.246 119.914 0.270 0.000 2.925 120 V HA 0.837 4.958 4.120 0.000 0.000 0.311 120 V C -1.551 174.645 176.094 0.170 0.000 1.104 120 V CA -1.384 61.013 62.300 0.160 0.000 0.954 120 V CB 1.640 33.363 31.823 -0.167 0.000 1.022 120 V HN 0.804 nan 8.190 nan 0.000 0.427 121 F N 2.497 122.457 119.950 0.016 0.000 2.403 121 F HA 0.848 5.375 4.527 0.000 0.000 0.355 121 F C 0.564 176.354 175.800 -0.016 0.000 1.119 121 F CA -0.475 57.551 58.000 0.043 0.000 1.007 121 F CB 1.935 40.912 39.000 -0.039 0.000 1.194 121 F HN 0.894 nan 8.300 nan 0.000 0.443 122 A N 5.261 128.161 122.820 0.135 0.000 2.431 122 A HA 0.758 5.078 4.320 0.000 0.000 0.318 122 A C -0.925 176.758 177.584 0.166 0.000 1.330 122 A CA -0.386 51.737 52.037 0.144 0.000 0.804 122 A CB -0.137 18.937 19.000 0.125 0.000 1.135 122 A HN 0.531 nan 8.150 nan 0.000 0.483 123 I N 1.757 122.439 120.570 0.185 0.000 2.648 123 I HA 0.456 4.626 4.170 0.000 0.000 0.304 123 I C 0.768 177.032 176.117 0.245 0.000 1.009 123 I CA 0.079 61.486 61.300 0.179 0.000 1.114 123 I CB 1.543 39.629 38.000 0.143 0.000 1.293 123 I HN 0.931 nan 8.210 nan 0.000 0.449 124 K N 2.888 123.394 120.400 0.177 0.000 1.867 124 K HA -0.269 4.051 4.320 0.000 0.000 0.140 124 K C 0.977 177.672 176.600 0.158 0.000 1.408 124 K CA 1.810 58.192 56.287 0.159 0.000 0.461 124 K CB -0.809 31.796 32.500 0.175 0.000 0.594 124 K HN 0.681 nan 8.250 nan 0.000 0.888 125 K N 1.229 121.703 120.400 0.124 0.000 2.442 125 K HA -0.120 4.200 4.320 0.000 0.000 0.198 125 K C 1.824 178.455 176.600 0.051 0.000 1.042 125 K CA 1.855 58.160 56.287 0.029 0.000 0.958 125 K CB -0.279 32.183 32.500 -0.063 0.000 0.766 125 K HN 0.495 nan 8.250 nan 0.000 0.474 126 Y N 2.037 122.454 120.300 0.194 0.000 2.571 126 Y HA -0.106 4.444 4.550 0.000 0.000 0.294 126 Y C 2.310 178.380 175.900 0.283 0.000 1.141 126 Y CA 0.616 58.908 58.100 0.320 0.000 1.308 126 Y CB -0.386 38.173 38.460 0.165 0.000 1.002 126 Y HN -0.025 nan 8.280 nan 0.000 0.551 127 V N -2.760 117.311 119.914 0.262 0.000 2.720 127 V HA -0.177 3.943 4.120 0.000 0.000 0.256 127 V C 2.198 178.357 176.094 0.109 0.000 1.082 127 V CA 1.397 63.794 62.300 0.163 0.000 1.101 127 V CB -1.258 30.624 31.823 0.098 0.000 0.693 127 V HN 0.290 nan 8.190 nan 0.000 0.479 128 A N -0.138 122.706 122.820 0.039 0.000 2.121 128 A HA 0.069 4.389 4.320 0.000 0.000 0.218 128 A C 1.796 179.262 177.584 -0.196 0.000 1.154 128 A CA 1.526 53.480 52.037 -0.138 0.000 0.679 128 A CB -0.800 18.015 19.000 -0.308 0.000 0.795 128 A HN 0.601 nan 8.150 nan 0.000 0.458 129 F N -0.650 119.330 119.950 0.050 0.000 2.743 129 F HA 0.187 4.714 4.527 0.000 0.000 0.297 129 F C 1.742 177.618 175.800 0.126 0.000 1.131 129 F CA 0.088 58.136 58.000 0.081 0.000 1.426 129 F CB -0.235 38.821 39.000 0.094 0.000 1.116 129 F HN 0.084 nan 8.300 nan 0.000 0.583 130 L N 0.260 121.630 121.223 0.245 0.000 2.012 130 L HA -0.282 4.058 4.340 0.000 0.000 0.210 130 L C 2.633 179.631 176.870 0.213 0.000 1.073 130 L CA 1.616 56.580 54.840 0.206 0.000 0.748 130 L CB -0.561 41.567 42.059 0.115 0.000 0.891 130 L HN 0.106 nan 8.230 nan 0.000 0.431 131 K N 0.198 120.677 120.400 0.132 0.000 1.991 131 K HA -0.261 4.059 4.320 0.000 0.000 0.212 131 K C 2.158 178.836 176.600 0.131 0.000 1.049 131 K CA 1.788 58.133 56.287 0.095 0.000 0.932 131 K CB -0.228 32.300 32.500 0.046 0.000 0.717 131 K HN 0.066 nan 8.250 nan 0.000 0.441 132 L N 0.738 122.056 121.223 0.158 0.000 2.083 132 L HA -0.100 4.240 4.340 0.000 0.000 0.209 132 L C 2.036 179.054 176.870 0.245 0.000 1.083 132 L CA 1.502 56.446 54.840 0.174 0.000 0.752 132 L CB -0.662 41.498 42.059 0.168 0.000 0.899 132 L HN 0.272 nan 8.230 nan 0.000 0.433 133 F N -0.316 119.743 119.950 0.182 0.000 2.069 133 F HA -0.254 4.273 4.527 0.000 0.000 0.298 133 F C 2.077 178.019 175.800 0.236 0.000 1.113 133 F CA 2.065 60.215 58.000 0.250 0.000 1.214 133 F CB -0.321 38.818 39.000 0.232 0.000 0.978 133 F HN 0.031 nan 8.300 nan 0.000 0.474 134 L N 0.036 121.403 121.223 0.241 0.000 2.056 134 L HA -0.190 4.150 4.340 0.000 0.000 0.207 134 L C 2.415 179.247 176.870 -0.064 0.000 1.078 134 L CA 1.643 56.462 54.840 -0.035 0.000 0.749 134 L CB -0.853 41.156 42.059 -0.084 0.000 0.901 134 L HN 0.215 nan 8.230 nan 0.000 0.433 135 E N -0.193 120.017 120.200 0.017 0.000 2.077 135 E HA -0.204 4.146 4.350 0.000 0.000 0.193 135 E C 2.159 178.780 176.600 0.036 0.000 0.989 135 E CA 1.921 58.333 56.400 0.020 0.000 0.800 135 E CB -0.175 29.551 29.700 0.043 0.000 0.746 135 E HN 0.613 nan 8.360 nan 0.000 0.452 136 T N -0.869 113.744 114.554 0.099 0.000 2.904 136 T HA 0.069 4.419 4.350 0.000 0.000 0.267 136 T C 2.095 176.872 174.700 0.128 0.000 1.059 136 T CA 0.799 63.019 62.100 0.201 0.000 1.137 136 T CB -0.063 69.007 68.868 0.336 0.000 0.879 136 T HN 0.139 nan 8.240 nan 0.000 0.467 137 A N 1.851 124.633 122.820 -0.063 0.000 1.930 137 A HA -0.058 4.262 4.320 0.000 0.000 0.217 137 A C 2.422 179.920 177.584 -0.143 0.000 1.175 137 A CA 1.212 52.981 52.037 -0.447 0.000 0.627 137 A CB -0.519 18.236 19.000 -0.408 0.000 0.815 137 A HN 0.395 nan 8.150 nan 0.000 0.443 138 E N 0.170 120.353 120.200 -0.029 0.000 2.204 138 E HA -0.137 4.214 4.350 0.000 0.000 0.195 138 E C 1.711 178.266 176.600 -0.074 0.000 0.990 138 E CA 1.129 57.533 56.400 0.007 0.000 0.821 138 E CB -0.139 29.566 29.700 0.008 0.000 0.750 138 E HN 0.680 nan 8.360 nan 0.000 0.477 139 K N -0.982 119.325 120.400 -0.156 0.000 2.323 139 K HA 0.033 4.353 4.320 0.000 0.000 0.197 139 K C 1.131 177.439 176.600 -0.486 0.000 1.043 139 K CA 0.557 56.641 56.287 -0.339 0.000 0.997 139 K CB 0.236 32.452 32.500 -0.473 0.000 0.807 139 K HN 0.205 nan 8.250 nan 0.000 0.497 140 H N -2.229 116.805 119.070 -0.060 0.000 3.440 140 H HA 0.145 4.701 4.556 0.000 0.000 0.259 140 H C -0.750 174.449 175.328 -0.215 0.000 1.120 140 H CA -0.503 55.502 56.048 -0.072 0.000 1.191 140 H CB 0.583 30.373 29.762 0.047 0.000 1.537 140 H HN -0.066 nan 8.280 nan 0.000 0.547 141 F N 2.876 122.566 119.950 -0.433 0.000 2.371 141 F HA 0.233 4.760 4.527 0.000 0.000 0.363 141 F C 0.211 175.818 175.800 -0.321 0.000 1.122 141 F CA -0.986 56.695 58.000 -0.531 0.000 1.129 141 F CB 0.508 38.972 39.000 -0.893 0.000 1.173 141 F HN 0.047 nan 8.300 nan 0.000 0.489 142 M N 4.810 123.878 119.600 -0.887 0.000 2.393 142 M HA -0.188 4.292 4.480 0.000 0.000 0.201 142 M C -0.464 175.717 176.300 -0.198 0.000 0.403 142 M CA 0.350 55.256 55.300 -0.657 0.000 0.471 142 M CB -2.875 29.168 32.600 -0.929 0.000 1.669 142 M HN 0.174 nan 8.290 nan 0.000 0.864 143 V N 0.531 120.372 119.914 -0.123 0.000 2.509 143 V HA 0.340 4.460 4.120 0.000 0.000 0.297 143 V C 1.690 177.778 176.094 -0.009 0.000 1.014 143 V CA 1.597 63.871 62.300 -0.043 0.000 1.127 143 V CB 0.564 32.371 31.823 -0.027 0.000 0.925 143 V HN 0.942 nan 8.190 nan 0.000 0.480 144 G N 3.870 112.630 108.800 -0.066 0.000 2.238 144 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 144 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 144 G C -0.060 174.641 174.900 -0.331 0.000 0.996 144 G CA 0.076 45.065 45.100 -0.185 0.000 0.632 144 G HN 0.784 nan 8.290 nan 0.000 0.503 145 H N -0.019 118.996 119.070 -0.092 0.000 2.676 145 H HA 0.760 5.316 4.556 0.000 0.000 0.352 145 H C 0.568 175.850 175.328 -0.078 0.000 1.193 145 H CA -0.746 55.254 56.048 -0.081 0.000 1.243 145 H CB 0.651 30.337 29.762 -0.127 0.000 1.751 145 H HN 0.179 nan 8.280 nan 0.000 0.567 146 R N 0.891 121.443 120.500 0.087 0.000 2.347 146 R HA 0.340 4.680 4.340 0.000 0.000 0.304 146 R C -1.004 175.306 176.300 0.016 0.000 1.072 146 R CA -0.238 55.883 56.100 0.036 0.000 0.980 146 R CB 0.414 30.747 30.300 0.055 0.000 0.986 146 R HN 0.199 nan 8.270 nan 0.000 0.448 147 V N 3.112 123.005 119.914 -0.036 0.000 2.656 147 V HA 0.215 4.335 4.120 0.000 0.000 0.307 147 V C -0.712 175.312 176.094 -0.115 0.000 1.051 147 V CA -0.761 61.485 62.300 -0.090 0.000 0.893 147 V CB 1.784 33.483 31.823 -0.207 0.000 0.999 147 V HN 0.778 nan 8.190 nan 0.000 0.426 148 H N 3.733 122.695 119.070 -0.180 0.000 2.860 148 H HA 0.519 5.075 4.556 0.000 0.000 0.312 148 H C -1.380 173.768 175.328 -0.300 0.000 0.995 148 H CA -0.600 55.309 56.048 -0.232 0.000 1.311 148 H CB 0.814 30.481 29.762 -0.159 0.000 1.478 148 H HN 0.629 nan 8.280 nan 0.000 0.508 149 Y N 3.887 124.239 120.300 0.087 0.000 2.319 149 Y HA 0.119 4.669 4.550 0.000 0.000 0.328 149 Y C -0.622 175.213 175.900 -0.107 0.000 1.133 149 Y CA -0.224 57.915 58.100 0.065 0.000 1.265 149 Y CB 0.568 39.081 38.460 0.089 0.000 1.218 149 Y HN 0.568 nan 8.280 nan 0.000 0.508 150 Y N 1.730 122.193 120.300 0.270 0.000 2.376 150 Y HA 0.465 5.015 4.550 0.000 0.000 0.326 150 Y C -0.720 175.177 175.900 -0.006 0.000 0.970 150 Y CA -1.068 57.074 58.100 0.069 0.000 1.248 150 Y CB 1.195 39.744 38.460 0.148 0.000 1.117 150 Y HN 0.245 nan 8.280 nan 0.000 0.476 151 V N 5.336 125.234 119.914 -0.026 0.000 2.318 151 V HA 0.277 4.397 4.120 0.000 0.000 0.271 151 V C -0.554 175.386 176.094 -0.256 0.000 1.030 151 V CA -0.794 61.469 62.300 -0.061 0.000 0.844 151 V CB -0.052 31.758 31.823 -0.022 0.000 1.015 151 V HN 0.462 nan 8.190 nan 0.000 0.460 152 F N 3.358 123.127 119.950 -0.300 0.000 2.411 152 F HA 0.631 5.158 4.527 0.000 0.000 0.355 152 F C 0.644 176.314 175.800 -0.217 0.000 1.117 152 F CA 0.071 57.839 58.000 -0.387 0.000 1.139 152 F CB 1.700 40.108 39.000 -0.988 0.000 1.120 152 F HN 0.453 nan 8.300 nan 0.000 0.493 153 T N 1.101 115.671 114.554 0.027 0.000 2.843 153 T HA 0.238 4.588 4.350 0.000 0.000 0.302 153 T C -0.066 174.673 174.700 0.064 0.000 1.232 153 T CA -0.733 61.402 62.100 0.059 0.000 1.009 153 T CB 1.282 70.172 68.868 0.038 0.000 1.254 153 T HN 0.620 nan 8.240 nan 0.000 0.504 154 D N 1.236 121.683 120.400 0.077 0.000 2.349 154 D HA 0.092 4.732 4.640 0.000 0.000 0.214 154 D C 0.279 176.609 176.300 0.050 0.000 1.063 154 D CA 0.165 54.205 54.000 0.068 0.000 0.847 154 D CB 0.335 41.182 40.800 0.079 0.000 0.933 154 D HN 0.553 nan 8.370 nan 0.000 0.513 155 Q N 0.377 120.205 119.800 0.046 0.000 3.122 155 Q HA 0.257 4.597 4.340 0.000 0.000 0.282 155 Q C -2.165 173.848 176.000 0.022 0.000 0.947 155 Q CA -1.590 54.234 55.803 0.035 0.000 0.812 155 Q CB 2.054 30.816 28.738 0.041 0.000 1.333 155 Q HN -0.051 nan 8.270 nan 0.000 0.430 156 P HA -0.274 nan 4.420 nan 0.000 0.216 156 P C 1.008 178.308 177.300 0.000 0.000 1.154 156 P CA 1.603 64.703 63.100 -0.001 0.000 0.865 156 P CB 0.322 32.019 31.700 -0.005 0.000 0.789 157 A N -0.707 122.115 122.820 0.004 0.000 2.119 157 A HA 0.083 4.403 4.320 0.000 0.000 0.217 157 A C 2.125 179.712 177.584 0.005 0.000 1.153 157 A CA 1.461 53.500 52.037 0.003 0.000 0.692 157 A CB -1.211 17.791 19.000 0.004 0.000 0.799 157 A HN 0.211 nan 8.150 nan 0.000 0.458 158 A N -0.548 122.278 122.820 0.010 0.000 2.218 158 A HA 0.388 4.708 4.320 0.000 0.000 0.209 158 A C 0.796 178.388 177.584 0.013 0.000 1.168 158 A CA 0.097 52.142 52.037 0.013 0.000 0.804 158 A CB -0.364 18.648 19.000 0.021 0.000 0.834 158 A HN 0.219 nan 8.150 nan 0.000 0.482 159 V N 3.584 123.504 119.914 0.010 0.000 2.485 159 V HA 0.112 4.233 4.120 0.000 0.000 0.287 159 V C -1.735 174.361 176.094 0.003 0.000 1.022 159 V CA -1.135 61.171 62.300 0.009 0.000 1.067 159 V CB 0.236 32.057 31.823 -0.002 0.000 0.967 159 V HN 0.421 nan 8.190 nan 0.000 0.479 160 P HA 0.179 nan 4.420 nan 0.000 0.271 160 P C -0.576 176.719 177.300 -0.008 0.000 1.218 160 P CA -0.653 62.449 63.100 0.002 0.000 0.780 160 P CB 0.766 32.473 31.700 0.011 0.000 0.901 161 R N 2.137 122.632 120.500 -0.009 0.000 2.419 161 R HA 0.319 4.660 4.340 0.000 0.000 0.305 161 R C -0.622 175.668 176.300 -0.016 0.000 1.242 161 R CA -0.254 55.838 56.100 -0.014 0.000 1.105 161 R CB -0.640 29.653 30.300 -0.011 0.000 1.116 161 R HN 0.241 nan 8.270 nan 0.000 0.523 162 V N 3.502 123.399 119.914 -0.028 0.000 2.481 162 V HA 0.242 4.362 4.120 0.000 0.000 0.286 162 V C 0.318 176.395 176.094 -0.028 0.000 1.042 162 V CA -0.625 61.656 62.300 -0.031 0.000 0.928 162 V CB 1.889 33.679 31.823 -0.055 0.000 0.986 162 V HN 0.686 nan 8.190 nan 0.000 0.462 163 T N 6.972 121.516 114.554 -0.017 0.000 2.834 163 T HA 0.418 4.768 4.350 0.000 0.000 0.298 163 T C -0.122 174.577 174.700 -0.002 0.000 0.966 163 T CA 0.080 62.175 62.100 -0.009 0.000 1.141 163 T CB -0.037 68.828 68.868 -0.006 0.000 0.905 163 T HN 0.336 nan 8.240 nan 0.000 0.535 164 L N 2.380 123.608 121.223 0.009 0.000 2.331 164 L HA 0.637 4.977 4.340 0.000 0.000 0.275 164 L C 1.222 178.108 176.870 0.027 0.000 1.022 164 L CA -1.230 53.633 54.840 0.038 0.000 0.812 164 L CB 1.226 43.327 42.059 0.070 0.000 1.257 164 L HN 0.694 nan 8.230 nan 0.000 0.435 165 G N 0.109 108.929 108.800 0.034 0.000 2.634 165 G HA2 0.210 4.170 3.960 0.000 0.000 0.255 165 G HA3 0.210 4.170 3.960 0.000 0.000 0.255 165 G C -0.056 174.848 174.900 0.007 0.000 1.205 165 G CA -0.223 44.885 45.100 0.012 0.000 0.884 165 G HN 0.525 nan 8.290 nan 0.000 0.549 166 T N -1.234 113.316 114.554 -0.006 0.000 2.932 166 T HA 0.398 4.748 4.350 0.000 0.000 0.312 166 T C 1.607 176.297 174.700 -0.016 0.000 1.071 166 T CA 1.672 63.764 62.100 -0.012 0.000 1.128 166 T CB 0.064 68.922 68.868 -0.016 0.000 0.984 166 T HN 2.050 nan 8.240 nan 0.000 0.549 167 G N 3.646 112.433 108.800 -0.021 0.000 2.148 167 G HA2 -0.221 3.739 3.960 0.000 0.000 0.254 167 G HA3 -0.221 3.739 3.960 0.000 0.000 0.254 167 G C 0.066 174.946 174.900 -0.032 0.000 0.981 167 G CA 0.376 45.461 45.100 -0.025 0.000 0.670 167 G HN 0.864 nan 8.290 nan 0.000 0.528 168 R N 0.024 120.508 120.500 -0.026 0.000 2.621 168 R HA 0.638 4.978 4.340 0.000 0.000 0.292 168 R C 0.033 176.319 176.300 -0.023 0.000 0.969 168 R CA -0.641 55.446 56.100 -0.022 0.000 0.887 168 R CB 1.555 31.882 30.300 0.045 0.000 1.180 168 R HN 0.575 nan 8.270 nan 0.000 0.450 169 Q N 2.496 122.243 119.800 -0.087 0.000 2.495 169 Q HA 0.662 5.002 4.340 0.000 0.000 0.287 169 Q C -1.568 174.415 176.000 -0.029 0.000 1.078 169 Q CA -1.101 54.623 55.803 -0.131 0.000 0.793 169 Q CB 2.481 31.013 28.738 -0.344 0.000 1.459 169 Q HN 0.527 nan 8.270 nan 0.000 0.422 170 L N 0.810 122.033 121.223 -0.001 0.000 2.410 170 L HA 0.680 5.020 4.340 0.000 0.000 0.270 170 L C -1.536 175.343 176.870 0.014 0.000 0.983 170 L CA -0.354 54.542 54.840 0.093 0.000 0.822 170 L CB 2.536 44.643 42.059 0.080 0.000 1.285 170 L HN 0.830 nan 8.230 nan 0.000 0.409 171 S N 3.160 118.875 115.700 0.025 0.000 2.473 171 S HA 0.601 5.071 4.470 0.000 0.000 0.307 171 S C -0.750 173.814 174.600 -0.060 0.000 1.094 171 S CA -0.537 57.664 58.200 0.001 0.000 1.070 171 S CB 1.976 65.208 63.200 0.054 0.000 1.019 171 S HN 0.385 nan 8.310 nan 0.000 0.480 172 V N 4.618 124.489 119.914 -0.072 0.000 2.370 172 V HA 0.422 4.542 4.120 0.000 0.000 0.279 172 V C -0.788 175.209 176.094 -0.162 0.000 1.029 172 V CA -0.637 61.597 62.300 -0.110 0.000 0.870 172 V CB 1.015 32.800 31.823 -0.064 0.000 0.984 172 V HN 0.626 nan 8.190 nan 0.000 0.451 173 L N 4.517 125.566 121.223 -0.291 0.000 2.319 173 L HA 0.522 4.862 4.340 0.000 0.000 0.281 173 L C 0.125 176.898 176.870 -0.162 0.000 1.005 173 L CA -0.202 54.456 54.840 -0.304 0.000 0.828 173 L CB 1.400 43.063 42.059 -0.659 0.000 1.227 173 L HN 0.748 nan 8.230 nan 0.000 0.415 174 E N 2.652 122.816 120.200 -0.061 0.000 2.354 174 E HA 0.499 4.849 4.350 0.000 0.000 0.269 174 E C -0.647 175.984 176.600 0.053 0.000 1.036 174 E CA -0.399 56.001 56.400 0.001 0.000 0.876 174 E CB 1.570 31.272 29.700 0.003 0.000 1.009 174 E HN 0.454 nan 8.360 nan 0.000 0.416 197 E N 1.071 121.189 120.200 -0.138 0.000 2.265 197 E HA -0.198 4.152 4.350 0.000 0.000 0.196 197 E C 1.449 178.006 176.600 -0.071 0.000 0.996 197 E CA 1.357 57.700 56.400 -0.095 0.000 0.832 197 E CB -0.150 29.551 29.700 0.003 0.000 0.756 197 E HN 0.676 nan 8.360 nan 0.000 0.491 198 R N 1.118 121.573 120.500 -0.075 0.000 2.127 198 R HA -0.090 4.250 4.340 0.000 0.000 0.238 198 R C 2.352 178.623 176.300 -0.050 0.000 1.134 198 R CA 1.662 57.736 56.100 -0.043 0.000 0.975 198 R CB -0.755 29.520 30.300 -0.040 0.000 0.865 198 R HN 0.296 nan 8.270 nan 0.000 0.447 199 R N 0.258 120.679 120.500 -0.131 0.000 2.080 199 R HA -0.148 4.192 4.340 0.000 0.000 0.236 199 R C 1.829 178.098 176.300 -0.052 0.000 1.137 199 R CA 1.775 57.792 56.100 -0.139 0.000 0.943 199 R CB -0.470 29.662 30.300 -0.280 0.000 0.846 199 R HN 0.275 nan 8.270 nan 0.000 0.431 200 F N 1.025 120.918 119.950 -0.095 0.000 2.120 200 F HA -0.246 4.281 4.527 0.000 0.000 0.300 200 F C 2.363 178.129 175.800 -0.057 0.000 1.095 200 F CA 0.779 58.703 58.000 -0.127 0.000 1.249 200 F CB -0.213 38.682 39.000 -0.176 0.000 0.995 200 F HN 0.060 nan 8.300 nan 0.000 0.480 201 L N -0.183 121.129 121.223 0.148 0.000 2.127 201 L HA -0.246 4.094 4.340 0.000 0.000 0.211 201 L C 2.376 179.281 176.870 0.058 0.000 1.089 201 L CA 1.687 56.569 54.840 0.070 0.000 0.757 201 L CB -0.554 41.527 42.059 0.036 0.000 0.899 201 L HN 0.213 nan 8.230 nan 0.000 0.434 202 S N -2.475 113.266 115.700 0.069 0.000 2.511 202 S HA 0.058 4.528 4.470 0.000 0.000 0.214 202 S C 1.427 176.088 174.600 0.100 0.000 0.997 202 S CA -0.246 57.993 58.200 0.065 0.000 0.908 202 S CB 0.173 63.402 63.200 0.048 0.000 0.803 202 S HN 0.451 nan 8.310 nan 0.000 0.504 203 E N 0.988 121.278 120.200 0.149 0.000 2.340 203 E HA 0.205 4.555 4.350 0.000 0.000 0.198 203 E C 0.498 177.234 176.600 0.227 0.000 0.961 203 E CA 0.452 56.981 56.400 0.214 0.000 0.905 203 E CB 1.060 30.942 29.700 0.304 0.000 0.884 203 E HN 0.555 nan 8.360 nan 0.000 0.491 204 V N -1.867 118.159 119.914 0.187 0.000 3.130 204 V HA 0.336 4.456 4.120 0.000 0.000 0.310 204 V C -0.308 175.820 176.094 0.056 0.000 1.158 204 V CA -0.862 61.530 62.300 0.152 0.000 1.029 204 V CB 2.263 34.193 31.823 0.179 0.000 1.057 204 V HN -0.195 nan 8.190 nan 0.000 0.436 205 D N -0.358 120.065 120.400 0.038 0.000 2.324 205 D HA 0.188 4.828 4.640 0.000 0.000 0.212 205 D C -0.485 175.582 176.300 -0.388 0.000 0.984 205 D CA 1.548 55.460 54.000 -0.146 0.000 0.885 205 D CB 0.501 41.258 40.800 -0.072 0.000 0.996 205 D HN 0.643 nan 8.370 nan 0.000 0.505 206 Y N -0.241 120.069 120.300 0.017 0.000 2.545 206 Y HA 0.488 5.039 4.550 0.000 0.000 0.348 206 Y C -0.310 175.554 175.900 -0.061 0.000 1.002 206 Y CA -0.841 57.252 58.100 -0.012 0.000 1.039 206 Y CB 2.126 40.589 38.460 0.005 0.000 1.271 206 Y HN -0.338 nan 8.280 nan 0.000 0.467 207 L N 2.826 124.071 121.223 0.038 0.000 2.341 207 L HA 0.750 5.090 4.340 0.000 0.000 0.278 207 L C -1.241 175.564 176.870 -0.108 0.000 1.005 207 L CA -1.064 53.697 54.840 -0.132 0.000 0.818 207 L CB 1.874 43.728 42.059 -0.343 0.000 1.259 207 L HN 0.351 nan 8.230 nan 0.000 0.418 208 V N 1.945 121.807 119.914 -0.088 0.000 2.444 208 V HA 0.344 4.464 4.120 0.000 0.000 0.294 208 V C -0.612 175.359 176.094 -0.206 0.000 1.022 208 V CA -0.593 61.647 62.300 -0.101 0.000 0.850 208 V CB 1.702 33.590 31.823 0.109 0.000 0.992 208 V HN 0.837 nan 8.190 nan 0.000 0.426 209 C N 5.708 124.718 119.300 -0.483 0.000 2.281 209 C HA 0.849 5.309 4.460 0.000 0.000 0.323 209 C C 0.239 175.080 174.990 -0.248 0.000 1.270 209 C CA -0.881 57.852 59.018 -0.476 0.000 1.559 209 C CB 0.161 27.300 27.740 -1.002 0.000 2.239 209 C HN 0.787 nan 8.230 nan 0.000 0.488 210 V N -0.302 119.662 119.914 0.083 0.000 3.158 210 V HA 0.708 4.828 4.120 0.000 0.000 0.311 210 V C -1.041 175.173 176.094 0.201 0.000 1.181 210 V CA -0.487 62.003 62.300 0.316 0.000 1.054 210 V CB 1.849 34.041 31.823 0.614 0.000 1.085 210 V HN 0.622 nan 8.190 nan 0.000 0.446 211 D N 0.450 120.958 120.400 0.181 0.000 2.264 211 D HA 0.367 5.007 4.640 0.000 0.000 0.249 211 D C 0.676 176.933 176.300 -0.072 0.000 1.070 211 D CA -0.015 53.987 54.000 0.004 0.000 0.912 211 D CB 2.199 42.959 40.800 -0.066 0.000 1.193 211 D HN 0.476 nan 8.370 nan 0.000 0.427 212 V N 1.501 121.290 119.914 -0.207 0.000 2.719 212 V HA -0.137 3.983 4.120 0.000 0.000 0.252 212 V C 0.390 176.387 176.094 -0.161 0.000 1.065 212 V CA 1.042 63.132 62.300 -0.352 0.000 1.086 212 V CB -0.237 31.446 31.823 -0.234 0.000 0.700 212 V HN 0.500 nan 8.190 nan 0.000 0.467 213 D N 1.015 121.226 120.400 -0.315 0.000 2.934 213 D HA 0.162 4.802 4.640 0.000 0.000 0.237 213 D C 0.100 176.214 176.300 -0.310 0.000 1.158 213 D CA 0.198 53.813 54.000 -0.642 0.000 0.971 213 D CB -0.104 40.006 40.800 -1.150 0.000 1.123 213 D HN 0.304 nan 8.370 nan 0.000 0.467 214 M N 0.372 119.913 119.600 -0.099 0.000 2.779 214 M HA 0.442 4.922 4.480 0.000 0.000 0.277 214 M C -0.583 175.694 176.300 -0.038 0.000 1.284 214 M CA -0.620 54.507 55.300 -0.289 0.000 0.801 214 M CB 2.415 34.496 32.600 -0.865 0.000 1.712 214 M HN 0.213 nan 8.290 nan 0.000 0.453 215 E N 0.313 120.373 120.200 -0.233 0.000 2.372 215 E HA 0.623 4.973 4.350 0.000 0.000 0.279 215 E C -1.945 174.623 176.600 -0.054 0.000 0.946 215 E CA -0.649 55.748 56.400 -0.004 0.000 0.769 215 E CB 1.818 31.555 29.700 0.061 0.000 1.230 215 E HN 0.339 nan 8.360 nan 0.000 0.442 216 F N 1.499 121.555 119.950 0.176 0.000 2.410 216 F HA 0.418 4.945 4.527 0.000 0.000 0.348 216 F C 1.512 177.277 175.800 -0.059 0.000 1.106 216 F CA -0.414 57.679 58.000 0.154 0.000 1.163 216 F CB 1.293 40.396 39.000 0.172 0.000 1.129 216 F HN 0.474 nan 8.300 nan 0.000 0.516 217 R N 0.263 120.681 120.500 -0.137 0.000 2.419 217 R HA 0.165 4.505 4.340 0.000 0.000 0.235 217 R C -0.391 175.530 176.300 -0.631 0.000 0.899 217 R CA 0.078 55.997 56.100 -0.302 0.000 1.048 217 R CB 0.515 30.708 30.300 -0.178 0.000 1.182 217 R HN 0.579 nan 8.270 nan 0.000 0.544 218 D N -1.325 118.680 120.400 -0.658 0.000 2.768 218 D HA 0.030 4.670 4.640 0.000 0.000 0.327 218 D C -1.407 174.841 176.300 -0.087 0.000 1.302 218 D CA -0.782 52.983 54.000 -0.392 0.000 0.897 218 D CB 0.953 41.669 40.800 -0.140 0.000 1.420 218 D HN -0.054 nan 8.370 nan 0.000 0.494 219 H N -0.202 118.901 119.070 0.055 0.000 3.070 219 H HA 0.358 4.914 4.556 0.000 0.000 0.313 219 H C -0.794 174.595 175.328 0.102 0.000 0.997 219 H CA 0.807 56.930 56.048 0.125 0.000 1.438 219 H CB 0.265 30.102 29.762 0.126 0.000 1.455 219 H HN -0.079 nan 8.280 nan 0.000 0.575 220 V N 6.228 125.867 119.914 -0.459 0.000 2.445 220 V HA 0.458 4.578 4.120 0.000 0.000 0.283 220 V C 0.592 176.301 176.094 -0.642 0.000 1.014 220 V CA 0.147 62.327 62.300 -0.199 0.000 0.852 220 V CB 1.192 33.204 31.823 0.315 0.000 1.021 220 V HN 1.043 nan 8.190 nan 0.000 0.435 221 G N 1.999 110.348 108.800 -0.752 0.000 3.262 221 G HA2 0.519 4.479 3.960 0.000 0.000 0.229 221 G HA3 0.519 4.479 3.960 0.000 0.000 0.229 221 G C 1.001 175.511 174.900 -0.651 0.000 1.280 221 G CA 0.236 44.937 45.100 -0.666 0.000 0.951 221 G HN 0.829 nan 8.290 nan 0.000 0.589 222 V N -0.287 119.195 119.914 -0.720 0.000 3.026 222 V HA -0.066 4.054 4.120 0.000 0.000 0.265 222 V C 2.224 177.767 176.094 -0.919 0.000 1.121 222 V CA 2.352 64.014 62.300 -1.063 0.000 1.142 222 V CB -0.725 30.271 31.823 -1.378 0.000 0.730 222 V HN 0.730 nan 8.190 nan 0.000 0.503 223 E N 2.729 122.520 120.200 -0.682 0.000 2.265 223 E HA -0.247 4.103 4.350 0.000 0.000 0.196 223 E C 1.995 178.183 176.600 -0.687 0.000 0.996 223 E CA 2.099 58.064 56.400 -0.725 0.000 0.832 223 E CB -0.656 28.267 29.700 -1.296 0.000 0.756 223 E HN 0.888 nan 8.360 nan 0.000 0.491 224 I N -1.519 118.585 120.570 -0.777 0.000 3.226 224 I HA 0.140 4.310 4.170 0.000 0.000 0.277 224 I C 0.849 176.441 176.117 -0.874 0.000 1.243 224 I CA -0.266 60.474 61.300 -0.934 0.000 1.459 224 I CB -0.094 37.204 38.000 -1.171 0.000 1.093 224 I HN -0.166 nan 8.210 nan 0.000 0.453 225 L N 2.402 123.145 121.223 -0.799 0.000 2.455 225 L HA 0.313 4.653 4.340 0.000 0.000 0.272 225 L C 0.286 176.981 176.870 -0.291 0.000 1.174 225 L CA 0.572 54.967 54.840 -0.743 0.000 0.869 225 L CB 0.517 41.784 42.059 -1.319 0.000 1.130 225 L HN 0.294 nan 8.230 nan 0.000 0.474 226 T N 2.348 116.897 114.554 -0.008 0.000 2.686 226 T HA 0.262 4.612 4.350 0.000 0.000 0.308 226 T C -2.352 172.568 174.700 0.367 0.000 1.667 226 T CA -0.749 61.478 62.100 0.212 0.000 0.987 226 T CB 1.535 70.482 68.868 0.131 0.000 1.652 226 T HN 0.170 nan 8.240 nan 0.000 0.496 227 P HA 0.148 nan 4.420 nan 0.000 0.216 227 P C -0.320 177.081 177.300 0.168 0.000 1.150 227 P CA 0.708 63.934 63.100 0.210 0.000 0.837 227 P CB 0.172 31.955 31.700 0.138 0.000 0.786 228 L N -1.136 120.188 121.223 0.169 0.000 2.543 228 L HA 0.502 4.842 4.340 0.000 0.000 0.265 228 L C -1.519 175.442 176.870 0.152 0.000 0.945 228 L CA -1.196 53.701 54.840 0.094 0.000 0.869 228 L CB 0.989 43.087 42.059 0.066 0.000 1.294 228 L HN -0.145 nan 8.230 nan 0.000 0.405 229 F N 2.370 122.322 119.950 0.004 0.000 2.599 229 F HA 1.022 5.549 4.527 0.000 0.000 0.311 229 F C -0.105 175.666 175.800 -0.049 0.000 1.076 229 F CA -0.563 57.414 58.000 -0.038 0.000 0.937 229 F CB 1.663 40.596 39.000 -0.112 0.000 1.282 229 F HN 0.629 nan 8.300 nan 0.000 0.460 230 G N 0.275 109.180 108.800 0.175 0.000 2.569 230 G HA2 0.614 4.574 3.960 0.000 0.000 0.300 230 G HA3 0.614 4.574 3.960 0.000 0.000 0.300 230 G C -1.808 173.311 174.900 0.366 0.000 1.269 230 G CA -1.112 44.042 45.100 0.089 0.000 0.959 230 G HN 0.763 nan 8.290 nan 0.000 0.478 231 T N 1.170 115.980 114.554 0.426 0.000 2.824 231 T HA 0.421 4.771 4.350 0.000 0.000 0.282 231 T C 0.234 175.132 174.700 0.329 0.000 0.993 231 T CA -0.352 61.968 62.100 0.367 0.000 0.967 231 T CB 1.317 70.469 68.868 0.473 0.000 0.960 231 T HN 0.333 nan 8.240 nan 0.000 0.441 232 L N 3.300 124.621 121.223 0.163 0.000 2.462 232 L HA 0.168 4.508 4.340 0.000 0.000 0.272 232 L C 0.881 177.903 176.870 0.254 0.000 1.166 232 L CA -0.365 54.546 54.840 0.119 0.000 0.880 232 L CB -0.051 42.021 42.059 0.021 0.000 1.142 232 L HN 0.717 nan 8.230 nan 0.000 0.473 233 H N 6.284 125.496 119.070 0.237 0.000 2.964 233 H HA 0.026 4.582 4.556 0.000 0.000 0.328 233 H C -1.344 174.193 175.328 0.349 0.000 1.030 233 H CA -1.011 55.225 56.048 0.313 0.000 1.445 233 H CB 1.082 31.147 29.762 0.505 0.000 1.449 233 H HN 0.359 nan 8.280 nan 0.000 0.581 234 P HA -0.136 nan 4.420 nan 0.000 0.221 234 P C 0.691 178.198 177.300 0.346 0.000 1.145 234 P CA 1.067 64.372 63.100 0.341 0.000 0.795 234 P CB 0.429 32.044 31.700 -0.143 0.000 0.775 235 S N -1.537 114.371 115.700 0.346 0.000 2.528 235 S HA 0.145 4.615 4.470 0.000 0.000 0.219 235 S C 0.877 175.103 174.600 -0.623 0.000 0.985 235 S CA 0.440 58.484 58.200 -0.260 0.000 0.914 235 S CB -0.430 62.413 63.200 -0.594 0.000 0.776 235 S HN 0.166 nan 8.310 nan 0.000 0.526 236 F N -0.397 119.619 119.950 0.111 0.000 2.798 236 F HA 0.262 4.789 4.527 0.000 0.000 0.328 236 F C 1.305 177.237 175.800 0.220 0.000 1.098 236 F CA -1.259 56.794 58.000 0.089 0.000 1.172 236 F CB -0.510 38.479 39.000 -0.018 0.000 1.072 236 F HN 0.225 nan 8.300 nan 0.000 0.555 237 Y N -0.328 120.201 120.300 0.382 0.000 2.384 237 Y HA 0.096 4.646 4.550 0.000 0.000 0.289 237 Y C 1.688 177.818 175.900 0.384 0.000 1.152 237 Y CA 1.203 59.530 58.100 0.379 0.000 1.258 237 Y CB -0.965 37.702 38.460 0.346 0.000 0.979 237 Y HN 0.013 nan 8.280 nan 0.000 0.549 238 G N -0.278 108.424 108.800 -0.164 0.000 3.519 238 G HA2 0.264 4.224 3.960 0.000 0.000 0.269 238 G HA3 0.264 4.224 3.960 0.000 0.000 0.269 238 G C -0.301 174.618 174.900 0.033 0.000 1.028 238 G CA -0.136 44.933 45.100 -0.052 0.000 0.809 238 G HN 0.261 nan 8.290 nan 0.000 0.521 239 S N 0.366 116.156 115.700 0.149 0.000 2.672 239 S HA 0.579 5.049 4.470 0.000 0.000 0.276 239 S C 0.543 175.147 174.600 0.007 0.000 1.207 239 S CA -0.515 57.756 58.200 0.119 0.000 1.002 239 S CB 1.544 64.897 63.200 0.255 0.000 0.998 239 S HN 0.471 nan 8.310 nan 0.000 0.542 240 S N 0.878 116.479 115.700 -0.164 0.000 2.601 240 S HA 0.231 4.701 4.470 0.000 0.000 0.271 240 S C 1.242 175.360 174.600 -0.804 0.000 1.305 240 S CA -0.877 57.129 58.200 -0.322 0.000 1.022 240 S CB 0.616 63.700 63.200 -0.195 0.000 0.940 240 S HN 0.803 nan 8.310 nan 0.000 0.525 241 R N 1.052 120.983 120.500 -0.948 0.000 2.139 241 R HA -0.176 4.164 4.340 0.000 0.000 0.243 241 R C 1.135 176.997 176.300 -0.731 0.000 1.145 241 R CA 1.823 57.142 56.100 -1.303 0.000 0.976 241 R CB -0.816 29.203 30.300 -0.470 0.000 0.866 241 R HN 0.645 nan 8.270 nan 0.000 0.449 242 E N 1.292 121.255 120.200 -0.395 0.000 2.209 242 E HA -0.122 4.228 4.350 0.000 0.000 0.196 242 E C 1.933 178.428 176.600 -0.176 0.000 0.993 242 E CA 1.600 57.878 56.400 -0.203 0.000 0.819 242 E CB -0.143 29.481 29.700 -0.127 0.000 0.745 242 E HN 0.580 nan 8.360 nan 0.000 0.477 243 A N 0.159 122.844 122.820 -0.225 0.000 2.132 243 A HA 0.094 4.414 4.320 0.000 0.000 0.213 243 A C 0.532 178.111 177.584 -0.008 0.000 1.154 243 A CA -0.278 51.725 52.037 -0.056 0.000 0.753 243 A CB -0.314 18.700 19.000 0.024 0.000 0.826 243 A HN 0.179 nan 8.150 nan 0.000 0.469 244 F N 1.453 121.188 119.950 -0.358 0.000 2.629 244 F HA 0.010 4.537 4.527 0.000 0.000 0.377 244 F C 1.444 176.756 175.800 -0.814 0.000 1.101 244 F CA 0.413 57.879 58.000 -0.891 0.000 1.301 244 F CB 0.633 38.976 39.000 -1.095 0.000 1.062 244 F HN 0.177 nan 8.300 nan 0.000 0.583 245 T N 1.272 115.237 114.554 -0.982 0.000 3.467 245 T HA 0.184 4.535 4.350 0.000 0.000 0.232 245 T C -0.093 174.669 174.700 0.104 0.000 0.876 245 T CA -0.359 61.535 62.100 -0.342 0.000 0.939 245 T CB -1.111 67.639 68.868 -0.198 0.000 1.165 245 T HN 0.358 nan 8.240 nan 0.000 0.615 246 Y N 0.888 121.283 120.300 0.158 0.000 2.335 246 Y HA 0.238 4.788 4.550 0.000 0.000 0.348 246 Y C 1.155 177.134 175.900 0.131 0.000 1.280 246 Y CA -1.283 56.946 58.100 0.214 0.000 1.504 246 Y CB 0.478 39.024 38.460 0.143 0.000 1.366 246 Y HN 0.244 nan 8.280 nan 0.000 0.621 247 E N 1.262 121.614 120.200 0.253 0.000 2.257 247 E HA 0.062 4.413 4.350 0.000 0.000 0.278 247 E C -0.056 176.664 176.600 0.200 0.000 1.049 247 E CA -0.193 56.288 56.400 0.136 0.000 0.876 247 E CB 0.592 30.309 29.700 0.028 0.000 1.035 247 E HN 0.375 nan 8.360 nan 0.000 0.419 248 R N 3.702 124.321 120.500 0.198 0.000 2.362 248 R HA 0.188 4.528 4.340 0.000 0.000 0.227 248 R C -0.024 176.457 176.300 0.301 0.000 0.905 248 R CA 0.027 56.298 56.100 0.287 0.000 1.067 248 R CB 0.002 30.410 30.300 0.179 0.000 1.078 248 R HN 0.404 nan 8.270 nan 0.000 0.516 249 R N 1.480 122.066 120.500 0.143 0.000 2.216 249 R HA 0.155 4.495 4.340 0.000 0.000 0.332 249 R C -1.719 174.425 176.300 -0.261 0.000 1.056 249 R CA -1.633 54.435 56.100 -0.053 0.000 0.901 249 R CB 0.773 31.043 30.300 -0.049 0.000 1.039 249 R HN -0.174 nan 8.270 nan 0.000 0.456 250 P HA -0.172 nan 4.420 nan 0.000 0.223 250 P C 0.450 177.522 177.300 -0.381 0.000 1.144 250 P CA 1.069 63.547 63.100 -1.036 0.000 0.783 250 P CB 0.362 31.569 31.700 -0.823 0.000 0.771 251 Q N -1.279 118.388 119.800 -0.222 0.000 2.369 251 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 251 Q C 0.960 176.930 176.000 -0.050 0.000 0.963 251 Q CA 0.551 56.288 55.803 -0.109 0.000 0.894 251 Q CB -0.429 28.259 28.738 -0.084 0.000 0.965 251 Q HN 0.110 nan 8.270 nan 0.000 0.475 252 S N -0.261 115.421 115.700 -0.030 0.000 2.554 252 S HA 0.098 4.568 4.470 0.000 0.000 0.278 252 S C 0.758 175.399 174.600 0.068 0.000 1.242 252 S CA -0.654 57.561 58.200 0.024 0.000 1.051 252 S CB 0.834 64.040 63.200 0.010 0.000 0.986 252 S HN 0.074 nan 8.310 nan 0.000 0.502 253 Q N 2.696 122.550 119.800 0.090 0.000 2.437 253 Q HA 0.047 4.387 4.340 0.000 0.000 0.210 253 Q C 1.616 177.663 176.000 0.078 0.000 0.972 253 Q CA 1.099 56.968 55.803 0.110 0.000 0.903 253 Q CB -0.438 28.390 28.738 0.149 0.000 0.967 253 Q HN 0.769 nan 8.270 nan 0.000 0.486 254 A N -0.330 122.467 122.820 -0.040 0.000 2.307 254 A HA 0.011 4.331 4.320 0.000 0.000 0.218 254 A C 0.268 177.812 177.584 -0.067 0.000 1.228 254 A CA -0.518 51.407 52.037 -0.187 0.000 0.857 254 A CB -0.373 18.258 19.000 -0.614 0.000 0.897 254 A HN 0.261 nan 8.150 nan 0.000 0.495 255 Y N 0.885 121.129 120.300 -0.094 0.000 2.717 255 Y HA 0.320 4.870 4.550 0.000 0.000 0.330 255 Y C -0.355 175.501 175.900 -0.073 0.000 1.217 255 Y CA -0.054 58.011 58.100 -0.060 0.000 1.506 255 Y CB -0.000 38.438 38.460 -0.036 0.000 1.268 255 Y HN 0.220 nan 8.280 nan 0.000 0.561 256 I N 9.360 129.512 120.570 -0.697 0.000 2.529 256 I HA 0.245 4.416 4.170 0.000 0.000 0.284 256 I C -2.375 173.364 176.117 -0.630 0.000 1.088 256 I CA -2.134 58.755 61.300 -0.686 0.000 1.062 256 I CB 2.121 39.809 38.000 -0.519 0.000 1.218 256 I HN 0.501 nan 8.210 nan 0.000 0.442 257 P HA 0.066 nan 4.420 nan 0.000 0.271 257 P C 0.109 177.384 177.300 -0.042 0.000 1.244 257 P CA -0.297 62.650 63.100 -0.255 0.000 0.793 257 P CB 1.071 32.691 31.700 -0.134 0.000 0.984 258 K N 0.804 121.221 120.400 0.028 0.000 2.280 258 K HA -0.112 4.208 4.320 0.000 0.000 0.202 258 K C 1.052 177.657 176.600 0.009 0.000 1.047 258 K CA 1.370 57.675 56.287 0.031 0.000 0.942 258 K CB -0.664 31.849 32.500 0.023 0.000 0.739 258 K HN 0.607 nan 8.250 nan 0.000 0.457 259 D N -0.055 120.347 120.400 0.002 0.000 2.342 259 D HA 0.016 4.656 4.640 0.000 0.000 0.221 259 D C -0.064 176.236 176.300 -0.000 0.000 1.101 259 D CA -0.014 53.984 54.000 -0.004 0.000 0.837 259 D CB 0.139 40.936 40.800 -0.004 0.000 0.938 259 D HN 0.107 nan 8.370 nan 0.000 0.508 260 E N -0.424 119.785 120.200 0.014 0.000 2.320 260 E HA 0.639 4.989 4.350 0.000 0.000 0.264 260 E C -0.358 176.325 176.600 0.139 0.000 0.923 260 E CA -1.229 55.183 56.400 0.019 0.000 0.796 260 E CB 2.255 31.916 29.700 -0.064 0.000 1.262 260 E HN 0.178 nan 8.360 nan 0.000 0.428 261 G N 1.478 110.361 108.800 0.137 0.000 3.014 261 G HA2 -0.094 3.866 3.960 0.000 0.000 0.683 261 G HA3 -0.094 3.866 3.960 0.000 0.000 0.683 261 G C -0.570 174.486 174.900 0.260 0.000 1.271 261 G CA -0.667 44.632 45.100 0.332 0.000 0.843 261 G HN 0.518 nan 8.290 nan 0.000 0.612 262 D N 0.295 120.821 120.400 0.209 0.000 2.468 262 D HA 0.274 4.914 4.640 0.000 0.000 0.243 262 D C 0.741 176.815 176.300 -0.376 0.000 0.994 262 D CA 1.337 55.281 54.000 -0.094 0.000 0.932 262 D CB 0.306 41.163 40.800 0.095 0.000 1.078 262 D HN 0.350 nan 8.370 nan 0.000 0.473 263 F N -1.375 118.696 119.950 0.202 0.000 2.692 263 F HA 0.339 4.866 4.527 0.000 0.000 0.320 263 F C -0.972 174.426 175.800 -0.670 0.000 1.123 263 F CA -1.344 56.523 58.000 -0.222 0.000 0.961 263 F CB 1.545 40.278 39.000 -0.445 0.000 1.383 263 F HN -0.299 nan 8.300 nan 0.000 0.483 264 Y N 1.734 121.474 120.300 -0.933 0.000 2.369 264 Y HA 0.506 5.056 4.550 0.000 0.000 0.337 264 Y C -1.350 174.354 175.900 -0.326 0.000 0.961 264 Y CA -1.167 56.459 58.100 -0.789 0.000 1.186 264 Y CB 0.241 37.919 38.460 -1.304 0.000 1.139 264 Y HN 0.375 nan 8.280 nan 0.000 0.494 265 Y N 5.793 125.886 120.300 -0.345 0.000 2.310 265 Y HA 0.341 4.891 4.550 0.000 0.000 0.326 265 Y C 0.348 176.153 175.900 -0.158 0.000 1.151 265 Y CA -0.748 57.282 58.100 -0.116 0.000 1.195 265 Y CB 1.062 39.492 38.460 -0.049 0.000 1.210 265 Y HN 0.563 nan 8.280 nan 0.000 0.483 266 M N 1.711 121.453 119.600 0.236 0.000 2.233 266 M HA 0.389 4.869 4.480 0.000 0.000 0.355 266 M C 1.081 177.496 176.300 0.192 0.000 1.191 266 M CA -0.028 55.400 55.300 0.214 0.000 1.101 266 M CB 1.109 33.757 32.600 0.079 0.000 1.592 266 M HN 0.949 nan 8.290 nan 0.000 0.461 267 G N 2.194 111.083 108.800 0.149 0.000 2.848 267 G HA2 0.073 4.033 3.960 0.000 0.000 0.208 267 G HA3 0.073 4.033 3.960 0.000 0.000 0.208 267 G C 0.867 175.941 174.900 0.291 0.000 1.152 267 G CA 0.617 45.822 45.100 0.174 0.000 0.789 267 G HN 0.851 nan 8.290 nan 0.000 0.531 268 A N -0.449 122.513 122.820 0.236 0.000 2.238 268 A HA 0.541 4.861 4.320 0.000 0.000 0.208 268 A C 0.219 178.066 177.584 0.438 0.000 1.177 268 A CA -0.026 52.149 52.037 0.230 0.000 0.804 268 A CB -0.116 18.926 19.000 0.071 0.000 0.823 268 A HN 0.343 nan 8.150 nan 0.000 0.482 269 F N 0.412 120.516 119.950 0.258 0.000 3.287 269 F HA 0.460 4.987 4.527 0.000 0.000 0.379 269 F C -1.023 174.959 175.800 0.303 0.000 1.268 269 F CA -1.339 56.816 58.000 0.257 0.000 1.220 269 F CB 1.012 40.200 39.000 0.312 0.000 1.687 269 F HN 0.218 nan 8.300 nan 0.000 0.648 270 F N 2.429 122.350 119.950 -0.048 0.000 2.715 270 F HA 1.022 5.549 4.527 0.000 0.000 0.318 270 F C -0.392 174.869 175.800 -0.898 0.000 1.141 270 F CA -0.642 57.072 58.000 -0.477 0.000 0.950 270 F CB 1.543 40.338 39.000 -0.342 0.000 1.374 270 F HN 0.520 nan 8.300 nan 0.000 0.477 271 G N -0.838 107.110 108.800 -1.419 0.000 2.336 271 G HA2 0.660 4.621 3.960 0.000 0.000 0.286 271 G HA3 0.660 4.621 3.960 0.000 0.000 0.286 271 G C -0.725 173.694 174.900 -0.801 0.000 1.269 271 G CA 0.120 44.584 45.100 -1.060 0.000 0.873 271 G HN 2.333 nan 8.290 nan 0.000 0.494 272 G N -1.318 107.378 108.800 -0.172 0.000 2.332 272 G HA2 0.585 4.545 3.960 0.000 0.000 0.265 272 G HA3 0.585 4.545 3.960 0.000 0.000 0.265 272 G C 0.199 175.229 174.900 0.217 0.000 1.329 272 G CA 0.705 45.894 45.100 0.148 0.000 0.949 272 G HN 2.267 nan 8.290 nan 0.000 0.476 273 S N -0.548 115.227 115.700 0.126 0.000 2.584 273 S HA 0.378 4.849 4.470 0.000 0.000 0.270 273 S C 1.646 176.186 174.600 -0.099 0.000 1.346 273 S CA 0.311 58.442 58.200 -0.115 0.000 1.018 273 S CB 1.458 64.575 63.200 -0.139 0.000 0.899 273 S HN 1.460 nan 8.310 nan 0.000 0.542 274 V N 1.997 121.826 119.914 -0.141 0.000 2.287 274 V HA -0.239 3.881 4.120 0.000 0.000 0.248 274 V C 2.932 178.984 176.094 -0.069 0.000 1.053 274 V CA 2.430 64.666 62.300 -0.105 0.000 1.027 274 V CB -1.336 30.446 31.823 -0.068 0.000 0.646 274 V HN 1.027 nan 8.190 nan 0.000 0.447 275 Q N -0.355 119.408 119.800 -0.062 0.000 2.061 275 Q HA -0.255 4.085 4.340 0.000 0.000 0.204 275 Q C 2.308 178.284 176.000 -0.040 0.000 0.984 275 Q CA 1.966 57.744 55.803 -0.041 0.000 0.846 275 Q CB -0.097 28.620 28.738 -0.035 0.000 0.902 275 Q HN 0.599 nan 8.270 nan 0.000 0.421 276 E N -0.256 119.923 120.200 -0.035 0.000 2.106 276 E HA -0.126 4.224 4.350 0.000 0.000 0.192 276 E C 2.145 178.706 176.600 -0.065 0.000 0.984 276 E CA 1.049 57.435 56.400 -0.023 0.000 0.806 276 E CB -0.131 29.575 29.700 0.009 0.000 0.750 276 E HN 0.270 nan 8.360 nan 0.000 0.458 277 V N 1.579 121.448 119.914 -0.075 0.000 2.427 277 V HA -0.243 3.877 4.120 0.000 0.000 0.248 277 V C 2.357 178.389 176.094 -0.104 0.000 1.051 277 V CA 1.616 63.865 62.300 -0.086 0.000 1.048 277 V CB -0.473 31.291 31.823 -0.099 0.000 0.666 277 V HN 0.257 nan 8.190 nan 0.000 0.456 278 Q N -0.419 119.331 119.800 -0.082 0.000 2.167 278 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 278 Q C 2.469 178.399 176.000 -0.118 0.000 0.970 278 Q CA 1.225 56.985 55.803 -0.071 0.000 0.855 278 Q CB -0.188 28.533 28.738 -0.029 0.000 0.911 278 Q HN 0.579 nan 8.270 nan 0.000 0.438 279 R N 0.524 120.949 120.500 -0.124 0.000 2.075 279 R HA -0.094 4.246 4.340 0.000 0.000 0.232 279 R C 2.376 178.473 176.300 -0.338 0.000 1.126 279 R CA 0.959 56.973 56.100 -0.143 0.000 0.963 279 R CB -0.334 29.930 30.300 -0.061 0.000 0.858 279 R HN 0.252 nan 8.270 nan 0.000 0.435 280 L N 0.850 121.761 121.223 -0.521 0.000 1.994 280 L HA -0.190 4.150 4.340 0.000 0.000 0.208 280 L C 2.426 178.892 176.870 -0.674 0.000 1.071 280 L CA 2.147 56.341 54.840 -1.077 0.000 0.745 280 L CB -0.612 40.941 42.059 -0.844 0.000 0.892 280 L HN 0.328 nan 8.230 nan 0.000 0.431 281 T N -2.466 111.865 114.554 -0.371 0.000 2.746 281 T HA -0.298 4.052 4.350 0.000 0.000 0.267 281 T C 1.978 176.572 174.700 -0.177 0.000 1.039 281 T CA 1.498 63.459 62.100 -0.231 0.000 1.142 281 T CB -0.547 68.253 68.868 -0.113 0.000 0.866 281 T HN 0.416 nan 8.240 nan 0.000 0.444 282 R N 1.449 121.845 120.500 -0.173 0.000 2.092 282 R HA 0.116 4.456 4.340 0.000 0.000 0.231 282 R C 2.663 178.900 176.300 -0.105 0.000 1.119 282 R CA 1.237 57.264 56.100 -0.123 0.000 0.970 282 R CB -0.715 29.520 30.300 -0.110 0.000 0.864 282 R HN 0.483 nan 8.270 nan 0.000 0.440 283 A N 0.262 122.976 122.820 -0.176 0.000 1.898 283 A HA -0.172 4.148 4.320 0.000 0.000 0.216 283 A C 2.466 179.987 177.584 -0.104 0.000 1.181 283 A CA 1.356 53.328 52.037 -0.110 0.000 0.620 283 A CB -1.127 17.811 19.000 -0.104 0.000 0.819 283 A HN 0.626 nan 8.150 nan 0.000 0.442 284 C N -1.232 117.949 119.300 -0.198 0.000 2.446 284 C HA -0.109 4.351 4.460 0.000 0.000 0.277 284 C C 2.637 177.504 174.990 -0.204 0.000 1.275 284 C CA 1.435 60.336 59.018 -0.195 0.000 1.727 284 C CB -1.313 26.282 27.740 -0.240 0.000 2.010 284 C HN 0.739 nan 8.230 nan 0.000 0.486 285 H N 0.465 119.407 119.070 -0.214 0.000 2.353 285 H HA -0.115 4.442 4.556 0.000 0.000 0.300 285 H C 2.180 177.416 175.328 -0.153 0.000 1.090 285 H CA 2.234 58.174 56.048 -0.180 0.000 1.327 285 H CB -0.376 29.303 29.762 -0.138 0.000 1.383 285 H HN 0.663 nan 8.280 nan 0.000 0.508 286 Q N -0.277 119.571 119.800 0.080 0.000 2.079 286 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 286 Q C 2.555 178.539 176.000 -0.026 0.000 0.974 286 Q CA 1.071 56.905 55.803 0.051 0.000 0.840 286 Q CB -0.036 28.720 28.738 0.031 0.000 0.898 286 Q HN 0.476 nan 8.270 nan 0.000 0.430 287 A N 0.797 123.578 122.820 -0.065 0.000 1.933 287 A HA -0.160 4.160 4.320 0.000 0.000 0.218 287 A C 2.037 179.528 177.584 -0.155 0.000 1.175 287 A CA 1.256 53.264 52.037 -0.048 0.000 0.628 287 A CB -0.425 18.605 19.000 0.051 0.000 0.814 287 A HN 0.280 nan 8.150 nan 0.000 0.444 288 M N -1.227 118.145 119.600 -0.380 0.000 2.200 288 M HA -0.083 4.397 4.480 0.000 0.000 0.265 288 M C 2.313 178.495 176.300 -0.198 0.000 1.066 288 M CA 1.391 56.453 55.300 -0.396 0.000 1.127 288 M CB -0.441 31.860 32.600 -0.499 0.000 1.379 288 M HN 0.417 nan 8.290 nan 0.000 0.420 289 M N -0.510 118.987 119.600 -0.173 0.000 2.132 289 M HA -0.158 4.322 4.480 0.000 0.000 0.263 289 M C 2.188 178.462 176.300 -0.043 0.000 1.065 289 M CA 1.223 56.467 55.300 -0.094 0.000 1.122 289 M CB -0.576 32.006 32.600 -0.030 0.000 1.365 289 M HN 0.099 nan 8.290 nan 0.000 0.411 290 V N 0.569 120.467 119.914 -0.027 0.000 2.343 290 V HA -0.279 3.841 4.120 0.000 0.000 0.247 290 V C 1.719 177.815 176.094 0.004 0.000 1.051 290 V CA 2.028 64.327 62.300 -0.002 0.000 1.036 290 V CB -0.730 31.101 31.823 0.014 0.000 0.654 290 V HN 0.381 nan 8.190 nan 0.000 0.451 291 D N -0.673 119.735 120.400 0.012 0.000 2.117 291 D HA -0.190 4.450 4.640 0.000 0.000 0.197 291 D C 2.223 178.526 176.300 0.005 0.000 0.987 291 D CA 1.426 55.445 54.000 0.030 0.000 0.829 291 D CB -0.210 40.643 40.800 0.088 0.000 0.961 291 D HN 0.507 nan 8.370 nan 0.000 0.460 292 Q N 0.056 119.848 119.800 -0.015 0.000 2.061 292 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 292 Q C 2.015 178.007 176.000 -0.013 0.000 0.984 292 Q CA 1.778 57.570 55.803 -0.018 0.000 0.846 292 Q CB -0.130 28.586 28.738 -0.037 0.000 0.902 292 Q HN 0.240 nan 8.270 nan 0.000 0.421 293 A N 1.067 123.880 122.820 -0.012 0.000 1.940 293 A HA -0.166 4.154 4.320 0.000 0.000 0.219 293 A C 1.543 179.123 177.584 -0.007 0.000 1.176 293 A CA 1.582 53.614 52.037 -0.008 0.000 0.631 293 A CB -0.459 18.538 19.000 -0.005 0.000 0.814 293 A HN 0.453 nan 8.150 nan 0.000 0.446 294 N N -0.105 118.592 118.700 -0.006 0.000 2.421 294 N HA 0.135 4.875 4.740 0.000 0.000 0.201 294 N C 0.961 176.465 175.510 -0.010 0.000 1.198 294 N CA 0.865 53.910 53.050 -0.008 0.000 0.838 294 N CB -0.059 38.424 38.487 -0.006 0.000 1.011 294 N HN 0.602 nan 8.380 nan 0.000 0.463 295 G N 1.461 110.256 108.800 -0.009 0.000 2.341 295 G HA2 -0.281 3.679 3.960 0.000 0.000 0.292 295 G HA3 -0.281 3.679 3.960 0.000 0.000 0.292 295 G C -0.040 174.853 174.900 -0.013 0.000 1.021 295 G CA 0.414 45.508 45.100 -0.010 0.000 0.905 295 G HN 0.469 nan 8.290 nan 0.000 0.508 296 I N -1.280 119.284 120.570 -0.009 0.000 2.730 296 I HA 0.735 4.905 4.170 0.000 0.000 0.298 296 I C -1.119 174.996 176.117 -0.004 0.000 1.089 296 I CA -1.366 59.926 61.300 -0.013 0.000 1.041 296 I CB 2.145 40.136 38.000 -0.015 0.000 1.235 296 I HN 0.045 nan 8.210 nan 0.000 0.423 297 E N 5.554 125.738 120.200 -0.025 0.000 2.218 297 E HA 0.612 4.962 4.350 0.000 0.000 0.263 297 E C -0.837 175.695 176.600 -0.113 0.000 0.879 297 E CA -0.567 55.814 56.400 -0.032 0.000 0.762 297 E CB 1.872 31.557 29.700 -0.025 0.000 1.166 297 E HN 0.687 nan 8.360 nan 0.000 0.415 298 A N 3.845 126.615 122.820 -0.084 0.000 2.565 298 A HA 0.031 4.351 4.320 0.000 0.000 0.237 298 A C 1.530 178.913 177.584 -0.335 0.000 1.053 298 A CA 0.471 52.410 52.037 -0.162 0.000 0.755 298 A CB 0.410 19.308 19.000 -0.169 0.000 0.980 298 A HN 0.856 nan 8.150 nan 0.000 0.506 299 V N 2.390 122.135 119.914 -0.282 0.000 2.313 299 V HA -0.239 3.882 4.120 0.000 0.000 0.253 299 V C 1.107 176.785 176.094 -0.694 0.000 1.070 299 V CA 2.382 64.408 62.300 -0.456 0.000 1.057 299 V CB -0.362 31.264 31.823 -0.329 0.000 0.653 299 V HN 0.879 nan 8.190 nan 0.000 0.450 300 W N -1.047 120.181 121.300 -0.119 0.000 2.357 300 W HA 0.445 5.105 4.660 0.000 0.000 0.386 300 W C 1.126 177.722 176.519 0.128 0.000 0.889 300 W CA -0.137 57.239 57.345 0.052 0.000 2.425 300 W CB -0.051 29.509 29.460 0.166 0.000 1.244 300 W HN 0.533 nan 8.180 nan 0.000 0.646 301 H N -1.034 118.156 119.070 0.200 0.000 1.452 301 H HA -0.367 4.190 4.556 0.000 0.000 0.090 301 H C 1.523 176.997 175.328 0.243 0.000 0.964 301 H CA 1.663 57.821 56.048 0.183 0.000 1.901 301 H CB -1.012 28.824 29.762 0.124 0.000 2.257 301 H HN 0.060 nan 8.280 nan 0.000 0.961 302 D N 0.523 121.116 120.400 0.321 0.000 2.149 302 D HA -0.208 4.432 4.640 0.000 0.000 0.194 302 D C 2.027 178.411 176.300 0.139 0.000 1.001 302 D CA 1.809 55.910 54.000 0.168 0.000 0.849 302 D CB -0.446 40.379 40.800 0.041 0.000 0.939 302 D HN 0.620 nan 8.370 nan 0.000 0.449 303 E N 0.629 120.932 120.200 0.171 0.000 2.110 303 E HA -0.138 4.212 4.350 0.000 0.000 0.193 303 E C 1.996 178.649 176.600 0.088 0.000 0.988 303 E CA 0.994 57.462 56.400 0.113 0.000 0.804 303 E CB 0.179 29.993 29.700 0.190 0.000 0.745 303 E HN 0.015 nan 8.360 nan 0.000 0.458 304 S N -0.325 115.465 115.700 0.150 0.000 2.368 304 S HA -0.152 4.318 4.470 0.000 0.000 0.225 304 S C 1.577 176.110 174.600 -0.112 0.000 1.030 304 S CA 1.409 59.635 58.200 0.043 0.000 0.999 304 S CB -0.361 62.819 63.200 -0.034 0.000 0.844 304 S HN 0.474 nan 8.310 nan 0.000 0.459 305 H N 0.585 119.657 119.070 0.003 0.000 2.428 305 H HA 0.109 4.665 4.556 0.000 0.000 0.296 305 H C 2.020 177.307 175.328 -0.067 0.000 1.062 305 H CA 0.998 57.026 56.048 -0.033 0.000 1.350 305 H CB -0.256 29.476 29.762 -0.050 0.000 1.403 305 H HN 0.178 nan 8.280 nan 0.000 0.533 306 L N 0.685 121.897 121.223 -0.019 0.000 2.042 306 L HA -0.171 4.169 4.340 0.000 0.000 0.210 306 L C 1.711 178.529 176.870 -0.085 0.000 1.076 306 L CA 1.704 56.454 54.840 -0.150 0.000 0.749 306 L CB -0.525 41.372 42.059 -0.271 0.000 0.893 306 L HN 0.256 nan 8.230 nan 0.000 0.432 307 N N -0.236 118.423 118.700 -0.069 0.000 2.244 307 N HA -0.210 4.530 4.740 0.000 0.000 0.183 307 N C 1.820 177.266 175.510 -0.107 0.000 1.016 307 N CA 1.232 54.259 53.050 -0.039 0.000 0.866 307 N CB -0.034 38.408 38.487 -0.074 0.000 0.980 307 N HN 0.287 nan 8.380 nan 0.000 0.430 308 K N 0.774 121.106 120.400 -0.114 0.000 2.057 308 K HA -0.123 4.197 4.320 0.000 0.000 0.206 308 K C 1.964 178.548 176.600 -0.027 0.000 1.050 308 K CA 0.997 57.212 56.287 -0.120 0.000 0.935 308 K CB -0.776 31.676 32.500 -0.080 0.000 0.715 308 K HN 0.139 nan 8.250 nan 0.000 0.439 309 Y N 0.786 121.039 120.300 -0.078 0.000 2.145 309 Y HA -0.100 4.450 4.550 0.000 0.000 0.286 309 Y C 1.581 177.475 175.900 -0.010 0.000 1.145 309 Y CA 1.852 59.935 58.100 -0.029 0.000 1.148 309 Y CB -0.079 38.290 38.460 -0.150 0.000 0.981 309 Y HN 0.010 nan 8.280 nan 0.000 0.507 310 L N -0.396 120.809 121.223 -0.031 0.000 2.376 310 L HA -0.142 4.198 4.340 0.000 0.000 0.219 310 L C 2.140 178.932 176.870 -0.129 0.000 1.133 310 L CA 0.496 55.242 54.840 -0.157 0.000 0.816 310 L CB -0.435 41.383 42.059 -0.402 0.000 0.933 310 L HN 0.338 nan 8.230 nan 0.000 0.449 311 L N -0.397 120.762 121.223 -0.107 0.000 2.095 311 L HA -0.054 4.286 4.340 0.000 0.000 0.204 311 L C 2.558 179.275 176.870 -0.255 0.000 1.080 311 L CA 1.539 56.294 54.840 -0.141 0.000 0.759 311 L CB -0.356 41.600 42.059 -0.171 0.000 0.914 311 L HN 0.046 nan 8.230 nan 0.000 0.439 312 R N -0.829 119.501 120.500 -0.284 0.000 2.210 312 R HA 0.135 4.476 4.340 0.000 0.000 0.203 312 R C -0.048 175.833 176.300 -0.697 0.000 1.010 312 R CA 0.399 56.237 56.100 -0.437 0.000 1.008 312 R CB -0.691 29.358 30.300 -0.418 0.000 0.923 312 R HN 0.495 nan 8.270 nan 0.000 0.469 313 H N 0.710 119.473 119.070 -0.512 0.000 2.675 313 H HA 0.242 4.798 4.556 0.000 0.000 0.258 313 H C -0.533 174.547 175.328 -0.414 0.000 1.271 313 H CA -0.710 55.038 56.048 -0.500 0.000 1.462 313 H CB 0.751 30.058 29.762 -0.757 0.000 1.467 313 H HN -0.341 nan 8.280 nan 0.000 0.501 314 K N 3.684 123.842 120.400 -0.403 0.000 2.491 314 K HA 0.052 4.372 4.320 0.000 0.000 0.279 314 K C -2.322 174.187 176.600 -0.152 0.000 1.026 314 K CA -1.280 54.669 56.287 -0.563 0.000 1.070 314 K CB 0.126 31.805 32.500 -1.369 0.000 0.887 314 K HN 0.456 nan 8.250 nan 0.000 0.481 315 P HA 0.020 nan 4.420 nan 0.000 0.271 315 P C 0.506 178.029 177.300 0.372 0.000 1.218 315 P CA -0.105 63.106 63.100 0.184 0.000 0.780 315 P CB 0.420 32.208 31.700 0.146 0.000 0.901 316 T N -1.017 113.697 114.554 0.266 0.000 3.085 316 T HA 0.102 4.452 4.350 0.000 0.000 0.263 316 T C 0.571 175.402 174.700 0.217 0.000 1.127 316 T CA 0.658 62.916 62.100 0.263 0.000 1.103 316 T CB -0.046 68.936 68.868 0.190 0.000 0.921 316 T HN 0.382 nan 8.240 nan 0.000 0.510 317 K N 0.151 120.678 120.400 0.211 0.000 2.546 317 K HA 0.630 4.950 4.320 0.000 0.000 0.264 317 K C -1.963 174.719 176.600 0.137 0.000 0.937 317 K CA -0.817 55.534 56.287 0.107 0.000 0.833 317 K CB 3.195 35.686 32.500 -0.014 0.000 1.378 317 K HN -0.111 nan 8.250 nan 0.000 0.432 318 V N 3.373 123.311 119.914 0.040 0.000 2.531 318 V HA 0.412 4.532 4.120 0.000 0.000 0.301 318 V C -0.514 175.490 176.094 -0.149 0.000 1.034 318 V CA -0.936 61.386 62.300 0.038 0.000 0.865 318 V CB 1.588 33.409 31.823 -0.004 0.000 0.995 318 V HN 0.562 nan 8.190 nan 0.000 0.424 319 L N 4.000 125.129 121.223 -0.158 0.000 2.312 319 L HA 0.499 4.839 4.340 0.000 0.000 0.281 319 L C 0.958 177.670 176.870 -0.264 0.000 1.070 319 L CA -0.121 54.517 54.840 -0.336 0.000 0.805 319 L CB 1.672 43.462 42.059 -0.448 0.000 1.174 319 L HN 0.844 nan 8.230 nan 0.000 0.434 320 S N 2.387 117.824 115.700 -0.438 0.000 2.617 320 S HA 0.237 4.707 4.470 0.000 0.000 0.259 320 S C -1.935 172.486 174.600 -0.298 0.000 1.301 320 S CA -1.055 56.685 58.200 -0.767 0.000 0.984 320 S CB 0.608 62.698 63.200 -1.851 0.000 0.954 320 S HN 0.443 nan 8.310 nan 0.000 0.572 321 P HA -0.003 nan 4.420 nan 0.000 0.231 321 P C 0.729 177.994 177.300 -0.060 0.000 1.158 321 P CA 0.814 63.884 63.100 -0.049 0.000 0.763 321 P CB -0.122 31.546 31.700 -0.052 0.000 0.805 322 E N -1.513 118.565 120.200 -0.203 0.000 2.153 322 E HA -0.192 4.158 4.350 0.000 0.000 0.194 322 E C 0.844 177.278 176.600 -0.278 0.000 0.988 322 E CA 1.089 57.312 56.400 -0.295 0.000 0.811 322 E CB -0.467 29.041 29.700 -0.321 0.000 0.746 322 E HN 0.460 nan 8.360 nan 0.000 0.466 323 Y N -0.583 119.707 120.300 -0.016 0.000 2.490 323 Y HA 0.207 4.757 4.550 0.000 0.000 0.281 323 Y C 0.197 176.070 175.900 -0.045 0.000 1.174 323 Y CA 0.079 58.236 58.100 0.095 0.000 1.295 323 Y CB 0.696 39.376 38.460 0.365 0.000 1.062 323 Y HN -0.062 nan 8.280 nan 0.000 0.522 324 L N 0.123 121.403 121.223 0.095 0.000 2.628 324 L HA 0.248 4.588 4.340 0.000 0.000 0.258 324 L C -1.441 175.480 176.870 0.086 0.000 1.027 324 L CA -0.756 54.070 54.840 -0.023 0.000 0.910 324 L CB 0.697 42.774 42.059 0.031 0.000 1.157 324 L HN 0.162 nan 8.230 nan 0.000 0.452 325 W N 3.117 124.264 121.300 -0.256 0.000 3.032 325 W HA 0.521 5.181 4.660 0.000 0.000 0.341 325 W C -1.425 174.957 176.519 -0.227 0.000 1.202 325 W CA -0.535 56.682 57.345 -0.214 0.000 1.132 325 W CB 2.394 31.718 29.460 -0.226 0.000 1.465 325 W HN 0.386 nan 8.180 nan 0.000 0.576 326 D N 2.445 122.493 120.400 -0.587 0.000 2.386 326 D HA 0.080 4.720 4.640 0.000 0.000 0.247 326 D C 0.413 176.543 176.300 -0.284 0.000 1.336 326 D CA -0.124 53.661 54.000 -0.359 0.000 0.976 326 D CB 1.725 42.302 40.800 -0.371 0.000 1.257 326 D HN 0.487 nan 8.370 nan 0.000 0.570 327 Q N 1.889 121.707 119.800 0.029 0.000 2.224 327 Q HA -0.150 4.190 4.340 0.000 0.000 0.203 327 Q C 1.250 177.299 176.000 0.081 0.000 0.970 327 Q CA 1.394 57.295 55.803 0.163 0.000 0.865 327 Q CB 0.472 29.293 28.738 0.138 0.000 0.922 327 Q HN 0.572 nan 8.270 nan 0.000 0.445 328 Q N -0.324 119.479 119.800 0.005 0.000 2.083 328 Q HA -0.083 4.257 4.340 0.000 0.000 0.198 328 Q C 1.957 177.945 176.000 -0.021 0.000 0.969 328 Q CA 0.993 56.798 55.803 0.003 0.000 0.838 328 Q CB 0.155 28.885 28.738 -0.012 0.000 0.900 328 Q HN 0.366 nan 8.270 nan 0.000 0.436 329 L N -0.403 120.769 121.223 -0.086 0.000 2.307 329 L HA 0.015 4.355 4.340 0.000 0.000 0.211 329 L C 1.498 178.297 176.870 -0.119 0.000 1.099 329 L CA 0.625 55.400 54.840 -0.110 0.000 0.816 329 L CB 0.262 42.224 42.059 -0.162 0.000 0.952 329 L HN 0.214 nan 8.230 nan 0.000 0.455 330 L N -1.788 119.345 121.223 -0.151 0.000 2.966 330 L HA 0.398 4.738 4.340 0.000 0.000 0.262 330 L C 1.159 178.199 176.870 0.283 0.000 1.165 330 L CA 0.157 54.959 54.840 -0.063 0.000 0.978 330 L CB 0.396 42.126 42.059 -0.550 0.000 1.337 330 L HN 0.268 nan 8.230 nan 0.000 0.563 331 G N 0.829 109.800 108.800 0.285 0.000 2.539 331 G HA2 -0.332 3.628 3.960 0.000 0.000 0.256 331 G HA3 -0.332 3.628 3.960 0.000 0.000 0.256 331 G C -1.100 174.146 174.900 0.577 0.000 1.233 331 G CA 0.161 45.483 45.100 0.369 0.000 0.936 331 G HN 0.192 nan 8.290 nan 0.000 0.571 332 W N 2.604 124.034 121.300 0.216 0.000 2.330 332 W HA 0.582 5.242 4.660 0.000 0.000 0.286 332 W C -2.297 174.235 176.519 0.021 0.000 1.019 332 W CA -2.328 55.058 57.345 0.068 0.000 1.485 332 W CB -0.289 29.181 29.460 0.017 0.000 1.457 332 W HN 0.561 nan 8.180 nan 0.000 0.359 333 P HA 0.205 nan 4.420 nan 0.000 0.269 333 P C 0.851 178.248 177.300 0.160 0.000 1.215 333 P CA 0.382 63.617 63.100 0.226 0.000 0.780 333 P CB 0.917 32.761 31.700 0.240 0.000 0.898 334 A N 1.771 124.639 122.820 0.080 0.000 1.972 334 A HA -0.146 4.175 4.320 0.000 0.000 0.219 334 A C 2.040 179.642 177.584 0.030 0.000 1.169 334 A CA 1.628 53.678 52.037 0.020 0.000 0.635 334 A CB -1.297 17.702 19.000 -0.002 0.000 0.810 334 A HN 0.459 nan 8.150 nan 0.000 0.446 335 V N -0.275 119.667 119.914 0.046 0.000 2.913 335 V HA 0.032 4.152 4.120 0.000 0.000 0.260 335 V C 0.584 176.707 176.094 0.049 0.000 1.098 335 V CA 0.948 63.253 62.300 0.009 0.000 1.121 335 V CB -0.411 31.440 31.823 0.046 0.000 0.714 335 V HN 0.442 nan 8.190 nan 0.000 0.487 336 L N 0.812 122.066 121.223 0.051 0.000 2.277 336 L HA 0.435 4.775 4.340 0.000 0.000 0.284 336 L C 1.294 178.291 176.870 0.213 0.000 1.028 336 L CA -0.215 54.641 54.840 0.026 0.000 0.835 336 L CB 1.077 42.935 42.059 -0.335 0.000 1.215 336 L HN 0.090 nan 8.230 nan 0.000 0.425 337 R N 1.561 122.159 120.500 0.164 0.000 2.236 337 R HA 0.113 4.453 4.340 0.000 0.000 0.208 337 R C -0.115 176.336 176.300 0.251 0.000 1.036 337 R CA 0.688 56.897 56.100 0.183 0.000 1.001 337 R CB 0.245 30.596 30.300 0.086 0.000 0.896 337 R HN 0.503 nan 8.270 nan 0.000 0.464 338 K N 0.568 121.035 120.400 0.111 0.000 2.527 338 K HA 0.380 4.700 4.320 0.000 0.000 0.260 338 K C -1.292 175.111 176.600 -0.329 0.000 0.937 338 K CA -0.578 55.694 56.287 -0.025 0.000 0.826 338 K CB 2.531 35.013 32.500 -0.030 0.000 1.359 338 K HN -0.119 nan 8.250 nan 0.000 0.434 339 L N 3.810 124.719 121.223 -0.524 0.000 2.324 339 L HA 0.436 4.776 4.340 0.000 0.000 0.274 339 L C 0.866 177.510 176.870 -0.377 0.000 1.012 339 L CA -0.477 54.008 54.840 -0.593 0.000 0.859 339 L CB 1.032 42.575 42.059 -0.860 0.000 1.224 339 L HN 0.540 nan 8.230 nan 0.000 0.429 340 R N 2.016 122.326 120.500 -0.317 0.000 2.128 340 R HA 0.163 4.504 4.340 0.000 0.000 0.211 340 R C -0.255 176.002 176.300 -0.072 0.000 1.067 340 R CA 0.724 56.692 56.100 -0.221 0.000 1.010 340 R CB 0.387 30.490 30.300 -0.328 0.000 0.922 340 R HN 0.261 nan 8.270 nan 0.000 0.457 341 F N 1.901 121.640 119.950 -0.353 0.000 2.579 341 F HA 0.325 4.852 4.527 0.000 0.000 0.325 341 F C -0.737 174.836 175.800 -0.379 0.000 1.162 341 F CA -1.086 56.619 58.000 -0.492 0.000 0.946 341 F CB 1.564 40.138 39.000 -0.709 0.000 1.211 341 F HN -0.087 nan 8.300 nan 0.000 0.447 342 T N 2.090 116.322 114.554 -0.537 0.000 2.916 342 T HA 0.904 5.254 4.350 0.000 0.000 0.292 342 T C -0.295 174.116 174.700 -0.482 0.000 1.064 342 T CA -0.839 61.007 62.100 -0.424 0.000 1.011 342 T CB 1.607 70.347 68.868 -0.213 0.000 1.152 342 T HN 0.803 nan 8.240 nan 0.000 0.510 343 A N 0.987 123.600 122.820 -0.345 0.000 2.351 343 A HA 0.614 4.934 4.320 0.000 0.000 0.257 343 A C 0.111 177.598 177.584 -0.161 0.000 1.087 343 A CA -0.656 51.213 52.037 -0.281 0.000 0.798 343 A CB 0.070 18.930 19.000 -0.234 0.000 1.033 343 A HN 0.851 nan 8.150 nan 0.000 0.488 344 V N 4.918 124.777 119.914 -0.092 0.000 2.406 344 V HA 0.272 4.392 4.120 0.000 0.000 0.272 344 V C -1.281 174.850 176.094 0.062 0.000 1.043 344 V CA -1.000 61.324 62.300 0.039 0.000 0.915 344 V CB 0.587 32.543 31.823 0.221 0.000 0.988 344 V HN 1.005 nan 8.190 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.121 63.100 0.035 0.000 0.800 345 P CB 0.000 31.715 31.700 0.025 0.000 0.726