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 3lw5_1_L DATA FIRST_RESID 51 DATA SEQUENCE KPTYQVIQPI NGDPFIGSLE TPVTSSPLIA WYLSNLPAYR TAVSPLLRGI DATA SEQUENCE EVGLAHGYLL VGPFVKAGPL RNTEIAGQAG SLAAGGLVVI LSLCLTIYGI DATA SEQUENCE SSFNEGAPST APSLTLTGRK KEPDQLQTAD GWAKFTGGFF FGGISGVIWA DATA SEQUENCE YFLLYVLDLP Y 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 51 K HA 0.000 nan 4.320 nan 0.000 0.191 51 K C 0.000 176.572 176.600 -0.046 0.000 0.988 51 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 51 K CB 0.000 32.485 32.500 -0.024 0.000 1.064 52 P HA 0.217 nan 4.420 nan 0.000 0.267 52 P C 0.657 177.891 177.300 -0.110 0.000 1.200 52 P CA 0.400 63.472 63.100 -0.047 0.000 0.772 52 P CB 0.584 32.285 31.700 0.002 0.000 0.855 53 T N 0.440 114.844 114.554 -0.250 0.000 2.721 53 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 53 T C 0.295 174.555 174.700 -0.734 0.000 1.038 53 T CA 1.765 63.514 62.100 -0.585 0.000 1.145 53 T CB -0.578 67.730 68.868 -0.934 0.000 0.858 53 T HN 0.526 nan 8.240 nan 0.000 0.459 54 Y N 0.752 121.051 120.300 -0.001 0.000 2.513 54 Y HA 0.699 5.249 4.550 -0.000 0.000 0.341 54 Y C -0.057 175.844 175.900 0.001 0.000 1.075 54 Y CA -2.084 56.016 58.100 0.001 0.000 1.190 54 Y CB -0.685 37.776 38.460 0.002 0.000 1.111 54 Y HN 0.078 nan 8.280 nan 0.000 0.644 55 Q N 0.007 119.895 119.800 0.148 0.000 0.372 55 Q HA -0.148 4.192 4.340 -0.000 0.000 0.261 55 Q C -0.523 175.531 176.000 0.090 0.000 1.090 55 Q CA 1.167 57.027 55.803 0.096 0.000 0.302 55 Q CB -0.623 28.166 28.738 0.086 0.000 5.532 55 Q HN 1.061 nan 8.270 nan 0.000 0.298 56 V N 1.020 120.970 119.914 0.059 0.000 3.102 56 V HA 0.415 4.535 4.120 -0.000 0.000 0.371 56 V C 0.680 176.818 176.094 0.074 0.000 1.414 56 V CA 0.675 63.007 62.300 0.052 0.000 1.565 56 V CB -1.711 30.131 31.823 0.031 0.000 1.273 56 V HN 0.837 nan 8.190 nan 0.000 0.478 57 I N -0.663 119.988 120.570 0.134 0.000 8.030 57 I HA -0.214 3.956 4.170 -0.000 0.000 0.126 57 I C -0.010 176.148 176.117 0.070 0.000 1.796 57 I CA 1.017 62.436 61.300 0.198 0.000 2.138 57 I CB -1.233 36.917 38.000 0.250 0.000 3.659 57 I HN 0.673 nan 8.210 nan 0.000 0.199 58 Q N 6.631 126.441 119.800 0.017 0.000 2.340 58 Q HA 0.646 4.986 4.340 -0.000 0.000 0.276 58 Q C -2.603 173.362 176.000 -0.057 0.000 1.048 58 Q CA -1.604 54.187 55.803 -0.019 0.000 0.832 58 Q CB 3.217 31.951 28.738 -0.005 0.000 1.373 58 Q HN 0.293 nan 8.270 nan 0.000 0.409 59 P HA 0.451 nan 4.420 nan 0.000 0.301 59 P C -0.271 176.989 177.300 -0.066 0.000 1.385 59 P CA -0.237 62.811 63.100 -0.087 0.000 0.902 59 P CB 0.775 32.407 31.700 -0.113 0.000 0.965 60 I N 0.806 121.350 120.570 -0.042 0.000 2.710 60 I HA -0.331 3.839 4.170 -0.000 0.000 0.310 60 I C 1.528 177.638 176.117 -0.010 0.000 3.147 60 I CA 0.096 61.385 61.300 -0.018 0.000 1.138 60 I CB -0.906 37.087 38.000 -0.011 0.000 2.695 60 I HN 0.372 nan 8.210 nan 0.000 0.678 61 N N 0.942 119.642 118.700 -0.000 0.000 2.062 61 N HA -0.029 4.711 4.740 -0.000 0.000 0.191 61 N C 1.192 176.701 175.510 -0.002 0.000 1.042 61 N CA 2.925 55.973 53.050 -0.002 0.000 0.845 61 N CB -0.153 38.334 38.487 -0.000 0.000 1.024 61 N HN 0.729 nan 8.380 nan 0.000 0.424 62 G N -1.279 107.523 108.800 0.005 0.000 2.532 62 G HA2 0.024 3.984 3.960 -0.000 0.000 0.198 62 G HA3 0.024 3.984 3.960 -0.000 0.000 0.198 62 G C -0.702 174.195 174.900 -0.005 0.000 1.301 62 G CA 0.254 45.355 45.100 0.000 0.000 0.651 62 G HN 0.493 nan 8.290 nan 0.000 0.972 63 D N 1.451 121.864 120.400 0.022 0.000 2.424 63 D HA 0.246 4.886 4.640 -0.000 0.000 0.244 63 D C -1.531 174.737 176.300 -0.052 0.000 1.134 63 D CA -1.678 52.347 54.000 0.041 0.000 0.881 63 D CB 1.756 42.652 40.800 0.160 0.000 1.191 63 D HN -0.010 nan 8.370 nan 0.000 0.445 64 P HA -0.107 nan 4.420 nan 0.000 0.218 64 P C 1.163 178.280 177.300 -0.304 0.000 1.148 64 P CA 1.023 63.881 63.100 -0.403 0.000 0.822 64 P CB -0.077 31.160 31.700 -0.770 0.000 0.784 65 F N -1.206 118.744 119.950 0.000 0.000 2.234 65 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 65 F C 2.382 178.183 175.800 0.001 0.000 1.087 65 F CA 0.786 58.786 58.000 0.000 0.000 1.340 65 F CB -1.230 37.770 39.000 0.001 0.000 1.031 65 F HN -0.174 nan 8.300 nan 0.000 0.500 66 I N -0.432 120.220 120.570 0.136 0.000 2.226 66 I HA -0.054 4.116 4.170 -0.000 0.000 0.245 66 I C 1.594 177.734 176.117 0.038 0.000 1.100 66 I CA 0.989 62.334 61.300 0.075 0.000 1.374 66 I CB -1.047 36.988 38.000 0.059 0.000 1.057 66 I HN 0.288 nan 8.210 nan 0.000 0.413 67 G N 0.289 109.095 108.800 0.010 0.000 2.828 67 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.463 67 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.463 67 G C 0.473 175.372 174.900 -0.001 0.000 1.394 67 G CA 0.431 45.525 45.100 -0.010 0.000 0.862 67 G HN 0.991 nan 8.290 nan 0.000 0.540 68 S N -3.156 112.541 115.700 -0.006 0.000 2.012 68 S HA -0.158 4.312 4.470 -0.000 0.000 0.252 68 S C 0.975 175.566 174.600 -0.015 0.000 1.285 68 S CA 0.754 58.953 58.200 -0.003 0.000 1.201 68 S CB -2.048 61.157 63.200 0.008 0.000 1.497 68 S HN 2.539 nan 8.310 nan 0.000 0.616 69 L N 0.811 122.014 121.223 -0.033 0.000 3.762 69 L HA -0.164 4.176 4.340 -0.000 0.000 0.460 69 L C 0.347 177.189 176.870 -0.047 0.000 1.255 69 L CA 1.102 55.912 54.840 -0.051 0.000 0.783 69 L CB -1.524 40.510 42.059 -0.042 0.000 1.600 69 L HN 0.581 nan 8.230 nan 0.000 0.862 70 E N 1.013 121.188 120.200 -0.041 0.000 2.417 70 E HA 0.251 4.601 4.350 -0.000 0.000 0.261 70 E C 0.727 177.300 176.600 -0.045 0.000 1.000 70 E CA 1.005 57.390 56.400 -0.025 0.000 0.919 70 E CB 0.738 30.432 29.700 -0.010 0.000 0.955 70 E HN 0.458 nan 8.360 nan 0.000 0.455 71 T N 0.481 115.020 114.554 -0.025 0.000 2.686 71 T HA 0.412 4.762 4.350 -0.000 0.000 0.302 71 T C -2.885 171.817 174.700 0.004 0.000 1.355 71 T CA -1.959 60.120 62.100 -0.034 0.000 1.003 71 T CB 1.267 70.111 68.868 -0.040 0.000 1.530 71 T HN 0.040 nan 8.240 nan 0.000 0.496 72 P HA 0.280 nan 4.420 nan 0.000 0.269 72 P C 1.260 178.580 177.300 0.035 0.000 1.209 72 P CA 1.193 64.314 63.100 0.034 0.000 0.776 72 P CB 0.568 32.289 31.700 0.036 0.000 0.876 73 V N -1.136 118.808 119.914 0.050 0.000 0.792 73 V HA -0.319 3.801 4.120 -0.000 0.000 0.068 73 V C 1.331 177.459 176.094 0.056 0.000 2.635 73 V CA 2.391 64.725 62.300 0.055 0.000 3.584 73 V CB -3.223 28.625 31.823 0.042 0.000 1.239 73 V HN 0.495 nan 8.190 nan 0.000 1.127 74 T N 0.283 114.865 114.554 0.047 0.000 2.668 74 T HA 0.096 4.446 4.350 -0.000 0.000 0.262 74 T C 0.915 175.660 174.700 0.077 0.000 1.045 74 T CA 2.119 64.253 62.100 0.056 0.000 1.152 74 T CB -0.287 68.604 68.868 0.038 0.000 0.864 74 T HN 1.041 nan 8.240 nan 0.000 0.419 75 S N 1.491 117.231 115.700 0.067 0.000 2.440 75 S HA 0.382 4.852 4.470 -0.000 0.000 0.142 75 S C -0.630 174.012 174.600 0.071 0.000 1.578 75 S CA -0.850 57.394 58.200 0.074 0.000 1.260 75 S CB 0.923 64.160 63.200 0.061 0.000 1.407 75 S HN 0.497 nan 8.310 nan 0.000 0.392 76 S N 0.736 116.488 115.700 0.088 0.000 2.513 76 S HA 0.640 5.110 4.470 -0.000 0.000 0.299 76 S C -2.591 172.069 174.600 0.101 0.000 1.087 76 S CA -1.660 56.589 58.200 0.083 0.000 1.012 76 S CB 2.016 65.261 63.200 0.076 0.000 1.044 76 S HN 0.039 nan 8.310 nan 0.000 0.485 77 P HA -0.139 nan 4.420 nan 0.000 0.216 77 P C 1.580 178.957 177.300 0.129 0.000 1.150 77 P CA 1.004 64.160 63.100 0.092 0.000 0.843 77 P CB -0.273 31.457 31.700 0.050 0.000 0.787 78 L N -2.571 118.716 121.223 0.106 0.000 2.046 78 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 78 L C 2.342 179.340 176.870 0.212 0.000 1.077 78 L CA 1.800 56.719 54.840 0.131 0.000 0.747 78 L CB -1.803 40.305 42.059 0.082 0.000 0.896 78 L HN -0.108 nan 8.230 nan 0.000 0.432 79 I N 0.118 120.803 120.570 0.191 0.000 2.233 79 I HA -0.169 4.000 4.170 -0.000 0.000 0.243 79 I C 2.613 178.904 176.117 0.290 0.000 1.093 79 I CA 1.260 62.702 61.300 0.236 0.000 1.380 79 I CB -0.139 37.969 38.000 0.180 0.000 1.067 79 I HN 0.353 nan 8.210 nan 0.000 0.413 80 A N 0.166 123.132 122.820 0.244 0.000 1.972 80 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 80 A C 2.098 179.822 177.584 0.232 0.000 1.169 80 A CA 1.633 53.797 52.037 0.212 0.000 0.635 80 A CB -1.361 17.748 19.000 0.182 0.000 0.810 80 A HN 0.802 nan 8.150 nan 0.000 0.446 81 W N -0.518 120.849 121.300 0.111 0.000 2.388 81 W HA -0.142 4.518 4.660 -0.000 0.000 0.294 81 W C 1.169 177.758 176.519 0.117 0.000 1.212 81 W CA 1.252 58.657 57.345 0.100 0.000 1.271 81 W CB -0.254 29.258 29.460 0.087 0.000 1.126 81 W HN 0.425 nan 8.180 nan 0.000 0.535 82 Y N 2.723 123.112 120.300 0.148 0.000 3.096 82 Y HA 0.247 4.797 4.550 -0.000 0.000 0.377 82 Y C -0.547 175.257 175.900 -0.160 0.000 1.107 82 Y CA 0.286 58.332 58.100 -0.090 0.000 2.045 82 Y CB -0.907 37.634 38.460 0.135 0.000 2.203 82 Y HN 0.083 nan 8.280 nan 0.000 0.408 83 L N -0.932 119.977 121.223 -0.523 0.000 2.326 83 L HA 0.265 4.604 4.340 -0.000 0.000 0.278 83 L C -0.563 176.129 176.870 -0.296 0.000 1.297 83 L CA 0.160 54.716 54.840 -0.473 0.000 0.630 83 L CB -0.583 41.240 42.059 -0.394 0.000 0.911 83 L HN 0.035 nan 8.230 nan 0.000 0.529 84 S N -1.047 114.447 115.700 -0.343 0.000 2.701 84 S HA 0.270 4.740 4.470 -0.000 0.000 0.242 84 S C 1.131 175.652 174.600 -0.131 0.000 1.025 84 S CA 0.101 58.189 58.200 -0.187 0.000 1.016 84 S CB -0.046 63.113 63.200 -0.069 0.000 0.977 84 S HN 0.669 nan 8.310 nan 0.000 0.546 85 N N 1.179 119.788 118.700 -0.152 0.000 2.270 85 N HA 0.024 4.764 4.740 -0.000 0.000 0.181 85 N C -0.245 175.233 175.510 -0.054 0.000 1.016 85 N CA 0.538 53.542 53.050 -0.077 0.000 0.870 85 N CB -0.132 38.313 38.487 -0.070 0.000 0.979 85 N HN 0.225 nan 8.380 nan 0.000 0.431 86 L N 0.560 121.730 121.223 -0.088 0.000 2.472 86 L HA 0.140 4.480 4.340 -0.000 0.000 0.260 86 L C -1.406 175.421 176.870 -0.072 0.000 1.209 86 L CA -1.210 53.588 54.840 -0.069 0.000 0.817 86 L CB -0.317 41.673 42.059 -0.115 0.000 1.106 86 L HN -0.228 nan 8.230 nan 0.000 0.479 87 P HA -0.104 nan 4.420 nan 0.000 0.216 87 P C 0.021 177.253 177.300 -0.114 0.000 1.150 87 P CA 1.234 64.285 63.100 -0.082 0.000 0.837 87 P CB 0.101 31.739 31.700 -0.104 0.000 0.786 88 A N -0.989 121.743 122.820 -0.146 0.000 2.466 88 A HA 0.018 4.338 4.320 -0.000 0.000 0.238 88 A C -0.394 177.120 177.584 -0.116 0.000 1.074 88 A CA -0.195 51.711 52.037 -0.218 0.000 0.774 88 A CB -1.006 17.870 19.000 -0.207 0.000 1.015 88 A HN 0.076 nan 8.150 nan 0.000 0.498 89 Y N 1.093 121.365 120.300 -0.047 0.000 3.059 89 Y HA 0.072 4.622 4.550 -0.000 0.000 0.343 89 Y C 1.346 177.229 175.900 -0.029 0.000 1.273 89 Y CA 2.256 60.338 58.100 -0.029 0.000 1.572 89 Y CB 0.059 38.511 38.460 -0.014 0.000 1.228 89 Y HN 0.986 nan 8.280 nan 0.000 0.610 90 R N -0.413 120.178 120.500 0.153 0.000 4.093 90 R HA -0.139 4.201 4.340 -0.000 0.000 0.398 90 R C -1.090 175.227 176.300 0.028 0.000 0.243 90 R CA 0.461 56.607 56.100 0.076 0.000 1.273 90 R CB -0.685 29.654 30.300 0.065 0.000 1.180 90 R HN 0.876 nan 8.270 nan 0.000 0.470 91 T N 0.013 114.580 114.554 0.023 0.000 2.770 91 T HA 0.633 4.983 4.350 -0.000 0.000 0.297 91 T C 1.159 175.869 174.700 0.017 0.000 0.997 91 T CA -0.144 61.962 62.100 0.011 0.000 0.949 91 T CB 1.809 70.686 68.868 0.015 0.000 0.941 91 T HN 0.712 nan 8.240 nan 0.000 0.457 92 A N 4.426 127.253 122.820 0.012 0.000 1.859 92 A HA 0.224 4.544 4.320 -0.000 0.000 0.217 92 A C 0.997 178.596 177.584 0.024 0.000 1.198 92 A CA 1.307 53.354 52.037 0.015 0.000 0.629 92 A CB -0.518 18.489 19.000 0.011 0.000 0.830 92 A HN 0.800 nan 8.150 nan 0.000 0.446 93 V N -0.987 118.945 119.914 0.031 0.000 3.007 93 V HA 0.414 4.534 4.120 -0.000 0.000 0.311 93 V C 0.154 176.274 176.094 0.044 0.000 1.120 93 V CA -0.468 61.854 62.300 0.036 0.000 0.980 93 V CB 1.924 33.771 31.823 0.039 0.000 1.033 93 V HN 0.598 nan 8.190 nan 0.000 0.429 94 S N 2.964 118.691 115.700 0.044 0.000 2.558 94 S HA 0.066 4.536 4.470 -0.000 0.000 0.291 94 S C -1.817 172.826 174.600 0.072 0.000 1.306 94 S CA -0.284 57.949 58.200 0.055 0.000 1.056 94 S CB 0.309 63.540 63.200 0.052 0.000 0.836 94 S HN 0.617 nan 8.310 nan 0.000 0.504 95 P HA -0.174 nan 4.420 nan 0.000 0.216 95 P C 1.704 179.098 177.300 0.158 0.000 1.150 95 P CA 1.271 64.462 63.100 0.150 0.000 0.843 95 P CB -0.354 31.465 31.700 0.197 0.000 0.787 96 L N -3.177 118.114 121.223 0.114 0.000 2.051 96 L HA -0.197 4.143 4.340 -0.000 0.000 0.214 96 L C 2.186 179.097 176.870 0.068 0.000 1.076 96 L CA 1.766 56.663 54.840 0.095 0.000 0.758 96 L CB -1.947 40.150 42.059 0.064 0.000 0.890 96 L HN -0.057 nan 8.230 nan 0.000 0.433 97 L N 0.475 121.734 121.223 0.059 0.000 2.056 97 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 97 L C 3.041 179.940 176.870 0.048 0.000 1.078 97 L CA 1.700 56.560 54.840 0.034 0.000 0.749 97 L CB -1.080 40.996 42.059 0.028 0.000 0.901 97 L HN 0.407 nan 8.230 nan 0.000 0.433 98 R N -0.244 120.325 120.500 0.117 0.000 2.103 98 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 98 R C 2.269 178.645 176.300 0.126 0.000 1.142 98 R CA 1.182 57.383 56.100 0.168 0.000 0.960 98 R CB -1.025 29.432 30.300 0.262 0.000 0.858 98 R HN 0.436 nan 8.270 nan 0.000 0.439 99 G N 2.689 111.485 108.800 -0.006 0.000 2.759 99 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.224 99 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.224 99 G C 1.463 176.145 174.900 -0.362 0.000 1.173 99 G CA 2.027 46.779 45.100 -0.579 0.000 0.770 99 G HN 0.499 nan 8.290 nan 0.000 0.626 100 I N -1.891 118.575 120.570 -0.174 0.000 2.333 100 I HA 0.181 4.350 4.170 -0.000 0.000 0.246 100 I C 2.291 178.364 176.117 -0.073 0.000 1.106 100 I CA 2.024 63.241 61.300 -0.138 0.000 1.411 100 I CB -0.581 37.354 38.000 -0.109 0.000 1.082 100 I HN 0.261 nan 8.210 nan 0.000 0.420 101 E N 1.421 121.614 120.200 -0.013 0.000 2.160 101 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 101 E C 2.080 178.717 176.600 0.063 0.000 0.991 101 E CA 1.832 58.259 56.400 0.044 0.000 0.810 101 E CB 0.053 29.789 29.700 0.059 0.000 0.742 101 E HN 0.524 nan 8.360 nan 0.000 0.466 102 V N 0.303 120.247 119.914 0.050 0.000 2.255 102 V HA -0.143 3.977 4.120 -0.000 0.000 0.243 102 V C 2.507 178.602 176.094 0.002 0.000 1.038 102 V CA 1.813 64.181 62.300 0.114 0.000 1.008 102 V CB -1.129 30.803 31.823 0.182 0.000 0.645 102 V HN 0.442 nan 8.190 nan 0.000 0.449 103 G N 0.096 108.758 108.800 -0.230 0.000 2.476 103 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 103 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 103 G C 1.614 176.313 174.900 -0.335 0.000 1.164 103 G CA 1.525 46.288 45.100 -0.562 0.000 0.768 103 G HN 0.415 nan 8.290 nan 0.000 0.560 104 L N 1.066 122.190 121.223 -0.165 0.000 2.044 104 L HA 0.312 4.652 4.340 -0.000 0.000 0.205 104 L C 3.086 179.944 176.870 -0.020 0.000 1.075 104 L CA 2.104 56.877 54.840 -0.113 0.000 0.747 104 L CB -0.745 41.305 42.059 -0.014 0.000 0.903 104 L HN 0.230 nan 8.230 nan 0.000 0.435 105 A N -1.444 121.412 122.820 0.060 0.000 1.877 105 A HA -0.246 4.073 4.320 -0.000 0.000 0.216 105 A C 2.285 179.792 177.584 -0.129 0.000 1.186 105 A CA 1.728 53.804 52.037 0.065 0.000 0.620 105 A CB -1.071 17.971 19.000 0.070 0.000 0.822 105 A HN 0.654 nan 8.150 nan 0.000 0.443 106 H N -0.506 118.506 119.070 -0.097 0.000 2.491 106 H HA -0.073 4.483 4.556 -0.000 0.000 0.290 106 H C 2.298 177.536 175.328 -0.151 0.000 1.050 106 H CA 0.929 56.918 56.048 -0.098 0.000 1.309 106 H CB -0.282 29.477 29.762 -0.006 0.000 1.392 106 H HN 0.524 nan 8.280 nan 0.000 0.554 107 G N 1.142 109.895 108.800 -0.078 0.000 2.736 107 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.214 107 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.214 107 G C 1.220 176.048 174.900 -0.121 0.000 1.327 107 G CA 1.029 46.046 45.100 -0.138 0.000 0.818 107 G HN 0.556 nan 8.290 nan 0.000 0.611 108 Y N 0.767 120.886 120.300 -0.300 0.000 2.688 108 Y HA 0.402 4.952 4.550 -0.000 0.000 0.311 108 Y C 1.209 177.050 175.900 -0.098 0.000 1.185 108 Y CA -1.033 56.919 58.100 -0.246 0.000 1.336 108 Y CB -1.067 37.164 38.460 -0.381 0.000 1.015 108 Y HN 0.163 nan 8.280 nan 0.000 0.522 109 L N 1.138 122.147 121.223 -0.356 0.000 2.506 109 L HA 0.203 4.543 4.340 -0.000 0.000 0.199 109 L C 0.849 177.705 176.870 -0.023 0.000 1.178 109 L CA -0.347 54.355 54.840 -0.230 0.000 0.868 109 L CB -0.064 41.870 42.059 -0.208 0.000 1.451 109 L HN 0.370 nan 8.230 nan 0.000 0.526 110 L N -0.586 120.678 121.223 0.069 0.000 3.762 110 L HA -0.236 4.104 4.340 -0.000 0.000 0.460 110 L C 0.353 177.397 176.870 0.290 0.000 1.255 110 L CA 0.455 55.484 54.840 0.315 0.000 0.783 110 L CB -1.670 40.670 42.059 0.469 0.000 1.600 110 L HN 0.627 nan 8.230 nan 0.000 0.862 111 V N -5.127 114.885 119.914 0.164 0.000 3.671 111 V HA 0.429 4.549 4.120 -0.000 0.000 0.202 111 V C 2.060 178.216 176.094 0.103 0.000 1.188 111 V CA 0.752 63.104 62.300 0.086 0.000 1.325 111 V CB -0.480 31.371 31.823 0.047 0.000 1.470 111 V HN 0.201 nan 8.190 nan 0.000 0.520 112 G N 2.335 111.177 108.800 0.069 0.000 2.485 112 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.221 112 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.221 112 G C 0.135 175.080 174.900 0.074 0.000 1.115 112 G CA 1.538 46.671 45.100 0.055 0.000 0.751 112 G HN 0.628 nan 8.290 nan 0.000 0.567 113 P HA -0.077 nan 4.420 nan 0.000 0.214 113 P C 0.780 178.182 177.300 0.171 0.000 1.163 113 P CA 1.044 64.186 63.100 0.069 0.000 0.883 113 P CB -0.162 31.534 31.700 -0.007 0.000 0.788 114 F N -0.763 119.160 119.950 -0.045 0.000 2.893 114 F HA 0.511 5.038 4.527 -0.000 0.000 0.340 114 F C 0.534 176.288 175.800 -0.077 0.000 1.300 114 F CA -2.180 55.788 58.000 -0.053 0.000 1.227 114 F CB -0.868 38.104 39.000 -0.046 0.000 1.044 114 F HN -0.124 nan 8.300 nan 0.000 0.512 115 V N -3.164 116.788 119.914 0.063 0.000 3.283 115 V HA 0.397 4.517 4.120 -0.000 0.000 0.265 115 V C 1.203 177.279 176.094 -0.029 0.000 1.672 115 V CA 0.102 62.373 62.300 -0.048 0.000 1.020 115 V CB 0.593 32.344 31.823 -0.120 0.000 0.854 115 V HN 0.224 nan 8.190 nan 0.000 0.408 116 K N 0.889 121.296 120.400 0.012 0.000 2.435 116 K HA 0.523 4.843 4.320 -0.000 0.000 0.199 116 K C 1.470 178.083 176.600 0.021 0.000 1.153 116 K CA 1.037 57.332 56.287 0.012 0.000 0.974 116 K CB 1.392 33.905 32.500 0.022 0.000 0.997 116 K HN 0.563 nan 8.250 nan 0.000 0.547 117 A N 0.815 123.657 122.820 0.036 0.000 2.430 117 A HA 0.331 4.651 4.320 -0.000 0.000 0.243 117 A C 0.880 178.489 177.584 0.043 0.000 1.254 117 A CA 0.100 52.155 52.037 0.029 0.000 0.914 117 A CB 0.017 19.026 19.000 0.015 0.000 0.998 117 A HN 0.197 nan 8.150 nan 0.000 0.515 118 G N 0.927 109.762 108.800 0.058 0.000 2.825 118 G HA2 0.226 4.186 3.960 -0.000 0.000 0.241 118 G HA3 0.226 4.186 3.960 -0.000 0.000 0.241 118 G C -0.579 174.340 174.900 0.033 0.000 1.239 118 G CA 0.024 45.160 45.100 0.060 0.000 0.859 118 G HN 0.209 nan 8.290 nan 0.000 0.598 119 P HA -0.027 nan 4.420 nan 0.000 0.216 119 P C 0.524 177.831 177.300 0.010 0.000 1.153 119 P CA 1.111 64.225 63.100 0.022 0.000 0.844 119 P CB 0.232 31.946 31.700 0.022 0.000 0.787 120 L N 0.628 121.853 121.223 0.004 0.000 2.337 120 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 120 L C 1.499 178.366 176.870 -0.004 0.000 1.018 120 L CA -1.030 53.809 54.840 -0.000 0.000 0.876 120 L CB 1.289 43.346 42.059 -0.003 0.000 1.236 120 L HN -0.041 nan 8.230 nan 0.000 0.436 121 R N 1.695 122.195 120.500 -0.000 0.000 2.234 121 R HA 0.006 4.346 4.340 -0.000 0.000 0.102 121 R C 0.571 176.865 176.300 -0.010 0.000 0.560 121 R CA -0.414 55.685 56.100 -0.002 0.000 1.847 121 R CB -0.272 30.032 30.300 0.006 0.000 0.534 121 R HN 0.528 nan 8.270 nan 0.000 0.684 122 N N 1.781 120.478 118.700 -0.006 0.000 2.832 122 N HA -0.173 4.567 4.740 -0.000 0.000 0.275 122 N C -0.668 174.827 175.510 -0.025 0.000 0.975 122 N CA 0.613 53.658 53.050 -0.008 0.000 0.872 122 N CB -0.538 37.956 38.487 0.013 0.000 0.922 122 N HN 0.588 nan 8.380 nan 0.000 0.587 123 T N -0.895 113.629 114.554 -0.051 0.000 2.905 123 T HA -0.070 4.280 4.350 -0.000 0.000 0.299 123 T C 0.595 175.264 174.700 -0.051 0.000 1.024 123 T CA -0.165 61.901 62.100 -0.057 0.000 1.151 123 T CB 0.879 69.697 68.868 -0.084 0.000 0.987 123 T HN 0.365 nan 8.240 nan 0.000 0.535 124 E N 3.568 123.747 120.200 -0.034 0.000 2.127 124 E HA 0.520 4.869 4.350 -0.000 0.000 0.262 124 E C -0.414 176.166 176.600 -0.034 0.000 1.144 124 E CA -0.745 55.638 56.400 -0.028 0.000 1.144 124 E CB 0.031 29.723 29.700 -0.013 0.000 1.297 124 E HN 0.763 nan 8.360 nan 0.000 0.469 125 I N 0.405 120.946 120.570 -0.049 0.000 2.994 125 I HA 0.455 4.625 4.170 -0.000 0.000 0.306 125 I C 0.595 176.682 176.117 -0.050 0.000 1.195 125 I CA -0.736 60.535 61.300 -0.047 0.000 1.001 125 I CB 1.984 39.949 38.000 -0.058 0.000 1.244 125 I HN 0.319 nan 8.210 nan 0.000 0.437 126 A N 3.872 126.672 122.820 -0.033 0.000 1.933 126 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 126 A C 1.834 179.411 177.584 -0.011 0.000 1.175 126 A CA 1.873 53.900 52.037 -0.017 0.000 0.628 126 A CB -1.228 17.770 19.000 -0.004 0.000 0.814 126 A HN 0.989 nan 8.150 nan 0.000 0.444 127 G N -1.016 107.758 108.800 -0.043 0.000 2.421 127 G HA2 0.096 4.056 3.960 -0.000 0.000 0.216 127 G HA3 0.096 4.056 3.960 -0.000 0.000 0.216 127 G C 0.823 175.561 174.900 -0.270 0.000 1.171 127 G CA 1.102 46.147 45.100 -0.092 0.000 0.775 127 G HN 0.634 nan 8.290 nan 0.000 0.543 128 Q N -3.018 116.630 119.800 -0.255 0.000 2.495 128 Q HA 0.657 4.997 4.340 -0.000 0.000 0.283 128 Q C 0.243 176.096 176.000 -0.245 0.000 1.097 128 Q CA -0.210 55.383 55.803 -0.349 0.000 0.836 128 Q CB 2.048 30.608 28.738 -0.297 0.000 1.426 128 Q HN 0.672 nan 8.270 nan 0.000 0.459 129 A N -1.117 121.551 122.820 -0.253 0.000 3.300 129 A HA 0.009 4.329 4.320 -0.000 0.000 0.234 129 A C 0.293 177.748 177.584 -0.216 0.000 1.310 129 A CA 0.601 52.503 52.037 -0.225 0.000 1.123 129 A CB -2.127 16.753 19.000 -0.200 0.000 1.143 129 A HN 0.944 nan 8.150 nan 0.000 0.853 130 G N -0.878 107.651 108.800 -0.452 0.000 2.482 130 G HA2 0.686 4.646 3.960 -0.000 0.000 0.317 130 G HA3 0.686 4.646 3.960 -0.000 0.000 0.317 130 G C 0.809 174.895 174.900 -1.356 0.000 1.241 130 G CA 0.653 45.082 45.100 -1.118 0.000 0.967 130 G HN 1.321 nan 8.290 nan 0.000 0.482 131 S N 1.826 115.932 115.700 -2.655 0.000 2.380 131 S HA -0.029 4.441 4.470 -0.000 0.000 0.213 131 S C 1.587 175.891 174.600 -0.493 0.000 1.037 131 S CA 1.413 59.246 58.200 -0.611 0.000 1.034 131 S CB -0.778 62.682 63.200 0.433 0.000 1.022 131 S HN 1.618 nan 8.310 nan 0.000 0.418 132 L N 0.494 121.491 121.223 -0.377 0.000 6.889 132 L HA -0.342 3.998 4.340 -0.000 0.000 0.053 132 L C 1.803 178.528 176.870 -0.242 0.000 1.907 132 L CA 1.674 56.336 54.840 -0.296 0.000 1.578 132 L CB -1.704 40.119 42.059 -0.392 0.000 2.819 132 L HN 0.512 nan 8.230 nan 0.000 1.095 133 A N -0.930 121.717 122.820 -0.289 0.000 1.930 133 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 133 A C 2.124 179.494 177.584 -0.357 0.000 1.175 133 A CA 3.127 55.012 52.037 -0.252 0.000 0.627 133 A CB -1.101 17.773 19.000 -0.211 0.000 0.815 133 A HN 1.354 nan 8.150 nan 0.000 0.443 134 A N -0.311 122.084 122.820 -0.709 0.000 1.940 134 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 134 A C 2.389 179.847 177.584 -0.209 0.000 1.176 134 A CA 1.978 53.584 52.037 -0.719 0.000 0.631 134 A CB -1.383 17.082 19.000 -0.891 0.000 0.814 134 A HN 0.750 nan 8.150 nan 0.000 0.446 135 G N -0.716 107.971 108.800 -0.189 0.000 2.432 135 G HA2 0.028 3.988 3.960 -0.000 0.000 0.219 135 G HA3 0.028 3.988 3.960 -0.000 0.000 0.219 135 G C 1.478 176.337 174.900 -0.068 0.000 1.135 135 G CA 1.223 46.256 45.100 -0.112 0.000 0.767 135 G HN 0.716 nan 8.290 nan 0.000 0.550 136 G N 0.760 109.525 108.800 -0.059 0.000 2.422 136 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 136 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 136 G C 1.733 176.671 174.900 0.064 0.000 1.146 136 G CA 0.803 45.907 45.100 0.007 0.000 0.769 136 G HN 0.458 nan 8.290 nan 0.000 0.547 137 L N 1.336 122.616 121.223 0.094 0.000 2.046 137 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 137 L C 3.013 179.978 176.870 0.159 0.000 1.077 137 L CA 1.813 56.756 54.840 0.171 0.000 0.747 137 L CB -0.273 41.978 42.059 0.322 0.000 0.896 137 L HN 0.185 nan 8.230 nan 0.000 0.432 138 V N -3.169 116.818 119.914 0.122 0.000 2.469 138 V HA -0.197 3.923 4.120 -0.000 0.000 0.251 138 V C 2.290 178.507 176.094 0.205 0.000 1.064 138 V CA 1.724 64.117 62.300 0.153 0.000 1.066 138 V CB -1.184 30.624 31.823 -0.025 0.000 0.667 138 V HN 0.309 nan 8.190 nan 0.000 0.461 139 V N 0.289 120.300 119.914 0.160 0.000 2.307 139 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 139 V C 2.624 178.835 176.094 0.195 0.000 1.045 139 V CA 2.094 64.551 62.300 0.262 0.000 1.024 139 V CB -0.597 31.363 31.823 0.227 0.000 0.651 139 V HN 0.418 nan 8.190 nan 0.000 0.449 140 I N -0.284 120.372 120.570 0.143 0.000 2.226 140 I HA -0.202 3.967 4.170 -0.000 0.000 0.245 140 I C 2.446 178.625 176.117 0.103 0.000 1.100 140 I CA 1.532 62.897 61.300 0.108 0.000 1.374 140 I CB -1.150 36.904 38.000 0.092 0.000 1.057 140 I HN 0.282 nan 8.210 nan 0.000 0.413 141 L N 1.017 122.316 121.223 0.126 0.000 2.017 141 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 141 L C 1.490 178.374 176.870 0.024 0.000 1.073 141 L CA 1.714 56.604 54.840 0.083 0.000 0.745 141 L CB -0.930 41.228 42.059 0.165 0.000 0.894 141 L HN 0.206 nan 8.230 nan 0.000 0.432 142 S N 0.690 116.480 115.700 0.150 0.000 3.864 142 S HA 0.302 4.772 4.470 -0.000 0.000 0.202 142 S C 0.981 175.638 174.600 0.095 0.000 1.402 142 S CA -0.067 58.199 58.200 0.110 0.000 1.072 142 S CB -0.145 63.356 63.200 0.502 0.000 1.383 142 S HN 0.462 nan 8.310 nan 0.000 0.458 143 L N -1.653 119.601 121.223 0.052 0.000 4.356 143 L HA -0.050 4.289 4.340 -0.000 0.000 0.480 143 L C 1.742 178.660 176.870 0.079 0.000 0.865 143 L CA 0.000 54.886 54.840 0.076 0.000 2.086 143 L CB -1.127 40.974 42.059 0.070 0.000 2.440 143 L HN 0.546 nan 8.230 nan 0.000 0.545 144 C N 1.210 120.548 119.300 0.063 0.000 2.398 144 C HA -0.189 4.271 4.460 -0.000 0.000 0.276 144 C C 2.541 177.586 174.990 0.092 0.000 1.222 144 C CA 1.780 60.835 59.018 0.062 0.000 1.746 144 C CB -0.715 27.046 27.740 0.036 0.000 2.039 144 C HN 0.444 nan 8.230 nan 0.000 0.470 145 L N 0.320 121.571 121.223 0.047 0.000 2.017 145 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 145 L C 2.951 180.034 176.870 0.354 0.000 1.073 145 L CA 2.531 57.445 54.840 0.125 0.000 0.745 145 L CB -0.975 40.984 42.059 -0.167 0.000 0.894 145 L HN 0.471 nan 8.230 nan 0.000 0.432 146 T N -0.525 114.165 114.554 0.226 0.000 2.708 146 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 146 T C 1.175 176.061 174.700 0.310 0.000 1.037 146 T CA 0.957 63.248 62.100 0.319 0.000 1.146 146 T CB -0.278 68.700 68.868 0.184 0.000 0.865 146 T HN 0.183 nan 8.240 nan 0.000 0.435 147 I N 1.263 121.949 120.570 0.192 0.000 2.528 147 I HA 0.137 4.307 4.170 -0.000 0.000 0.276 147 I C 0.536 176.744 176.117 0.152 0.000 1.056 147 I CA 0.141 61.514 61.300 0.122 0.000 1.858 147 I CB -0.269 37.769 38.000 0.064 0.000 1.448 147 I HN 0.393 nan 8.210 nan 0.000 0.776 148 Y N 0.975 121.304 120.300 0.048 0.000 2.572 148 Y HA 0.303 4.853 4.550 -0.000 0.000 0.274 148 Y C 2.129 177.827 175.900 -0.335 0.000 1.135 148 Y CA -0.089 57.926 58.100 -0.141 0.000 1.230 148 Y CB 0.312 38.666 38.460 -0.177 0.000 1.293 148 Y HN 0.182 nan 8.280 nan 0.000 0.501 149 G N 1.635 110.373 108.800 -0.104 0.000 3.229 149 G HA2 0.032 3.992 3.960 -0.000 0.000 0.214 149 G HA3 0.032 3.992 3.960 -0.000 0.000 0.214 149 G C 0.589 175.482 174.900 -0.012 0.000 1.256 149 G CA 0.906 45.981 45.100 -0.042 0.000 1.042 149 G HN 0.546 nan 8.290 nan 0.000 0.497 150 I N -3.182 117.314 120.570 -0.124 0.000 4.154 150 I HA 0.309 4.479 4.170 -0.000 0.000 0.334 150 I C 1.873 177.897 176.117 -0.155 0.000 1.371 150 I CA 0.324 61.556 61.300 -0.113 0.000 1.110 150 I CB 0.573 38.503 38.000 -0.115 0.000 1.085 150 I HN -0.006 nan 8.210 nan 0.000 0.398 151 S N 1.375 116.860 115.700 -0.358 0.000 2.371 151 S HA 0.062 4.532 4.470 -0.000 0.000 0.224 151 S C 1.072 175.555 174.600 -0.196 0.000 1.029 151 S CA 0.863 58.837 58.200 -0.377 0.000 0.978 151 S CB -0.514 62.187 63.200 -0.831 0.000 0.833 151 S HN 0.646 nan 8.310 nan 0.000 0.466 152 S N 0.710 116.271 115.700 -0.232 0.000 2.478 152 S HA 0.620 5.090 4.470 -0.000 0.000 0.312 152 S C 0.309 174.989 174.600 0.133 0.000 1.094 152 S CA -0.887 57.238 58.200 -0.125 0.000 1.081 152 S CB 1.193 64.258 63.200 -0.225 0.000 1.007 152 S HN 0.519 nan 8.310 nan 0.000 0.475 153 F N 0.884 120.773 119.950 -0.101 0.000 2.390 153 F HA 0.441 4.968 4.527 0.000 0.000 0.281 153 F C 0.949 176.735 175.800 -0.023 0.000 1.016 153 F CA -0.371 57.602 58.000 -0.044 0.000 1.286 153 F CB -0.689 38.290 39.000 -0.036 0.000 1.134 153 F HN 0.585 nan 8.300 nan 0.000 0.597 154 N N 2.345 120.780 118.700 -0.442 0.000 2.705 154 N HA -0.198 4.542 4.740 -0.000 0.000 0.255 154 N C -1.032 174.425 175.510 -0.088 0.000 1.008 154 N CA 0.719 53.591 53.050 -0.297 0.000 0.742 154 N CB -1.075 37.248 38.487 -0.272 0.000 0.906 154 N HN 0.724 nan 8.380 nan 0.000 0.541 155 E N -0.361 119.833 120.200 -0.009 0.000 2.197 155 E HA 0.653 5.003 4.350 -0.000 0.000 0.281 155 E C 0.679 177.299 176.600 0.034 0.000 0.995 155 E CA -0.597 55.832 56.400 0.049 0.000 0.808 155 E CB 1.769 31.533 29.700 0.105 0.000 1.093 155 E HN 0.402 nan 8.360 nan 0.000 0.394 156 G N 0.665 109.488 108.800 0.037 0.000 2.704 156 G HA2 0.567 4.527 3.960 -0.000 0.000 0.293 156 G HA3 0.567 4.527 3.960 -0.000 0.000 0.293 156 G C -1.616 173.306 174.900 0.037 0.000 1.421 156 G CA -0.735 44.383 45.100 0.029 0.000 0.870 156 G HN 0.570 nan 8.290 nan 0.000 0.492 157 A N 1.468 124.306 122.820 0.031 0.000 2.273 157 A HA 0.767 5.087 4.320 -0.000 0.000 0.315 157 A C -0.432 177.166 177.584 0.024 0.000 1.256 157 A CA -1.175 50.881 52.037 0.031 0.000 0.851 157 A CB 1.037 20.055 19.000 0.031 0.000 1.172 157 A HN 0.609 nan 8.150 nan 0.000 0.508 158 P HA 0.066 nan 4.420 nan 0.000 0.216 158 P C 0.528 177.841 177.300 0.022 0.000 1.154 158 P CA 1.096 64.209 63.100 0.020 0.000 0.857 158 P CB 0.422 32.133 31.700 0.019 0.000 0.787 159 S N -1.443 114.273 115.700 0.027 0.000 2.872 159 S HA -0.074 4.396 4.470 -0.000 0.000 0.270 159 S C 0.241 174.857 174.600 0.026 0.000 1.345 159 S CA 0.796 59.013 58.200 0.027 0.000 1.080 159 S CB -2.342 60.873 63.200 0.024 0.000 1.328 159 S HN 0.768 nan 8.310 nan 0.000 0.692 160 T N -0.436 114.134 114.554 0.026 0.000 2.929 160 T HA 0.793 5.143 4.350 -0.000 0.000 0.331 160 T C 1.013 175.730 174.700 0.027 0.000 1.120 160 T CA 0.163 62.277 62.100 0.024 0.000 0.973 160 T CB 1.361 70.241 68.868 0.021 0.000 1.036 160 T HN 0.643 nan 8.240 nan 0.000 0.502 161 A N 4.788 127.625 122.820 0.028 0.000 2.016 161 A HA 0.302 4.622 4.320 -0.000 0.000 0.217 161 A C -0.693 176.905 177.584 0.023 0.000 1.162 161 A CA -0.052 52.002 52.037 0.028 0.000 0.662 161 A CB -1.246 17.772 19.000 0.029 0.000 0.812 161 A HN 0.751 nan 8.150 nan 0.000 0.450 162 P HA 0.253 nan 4.420 nan 0.000 0.271 162 P C -0.583 176.728 177.300 0.019 0.000 1.218 162 P CA 0.232 63.344 63.100 0.019 0.000 0.780 162 P CB 1.108 32.818 31.700 0.017 0.000 0.901 163 S N 1.312 117.022 115.700 0.018 0.000 2.478 163 S HA 0.340 4.810 4.470 -0.000 0.000 0.312 163 S C 1.019 175.628 174.600 0.016 0.000 1.094 163 S CA -0.752 57.459 58.200 0.018 0.000 1.081 163 S CB 0.984 64.195 63.200 0.019 0.000 1.007 163 S HN 0.315 nan 8.310 nan 0.000 0.475 164 L N 1.812 123.044 121.223 0.015 0.000 2.023 164 L HA 0.374 4.714 4.340 -0.000 0.000 0.205 164 L C 1.004 177.882 176.870 0.013 0.000 1.073 164 L CA 1.349 56.197 54.840 0.013 0.000 0.745 164 L CB -1.542 40.525 42.059 0.012 0.000 0.900 164 L HN 1.012 nan 8.230 nan 0.000 0.435 165 T N -2.505 112.057 114.554 0.014 0.000 4.252 165 T HA 0.322 4.672 4.350 -0.000 0.000 0.395 165 T C -0.834 173.875 174.700 0.014 0.000 1.131 165 T CA -0.689 61.419 62.100 0.013 0.000 1.087 165 T CB -0.130 68.745 68.868 0.011 0.000 1.218 165 T HN 0.344 nan 8.240 nan 0.000 0.470 166 L N 4.941 126.173 121.223 0.014 0.000 2.667 166 L HA 0.212 4.552 4.340 -0.000 0.000 0.278 166 L C 2.009 178.889 176.870 0.017 0.000 1.217 166 L CA 1.633 56.483 54.840 0.017 0.000 0.935 166 L CB 0.310 42.379 42.059 0.016 0.000 1.193 166 L HN 1.028 nan 8.230 nan 0.000 0.493 167 T N 1.286 115.852 114.554 0.019 0.000 2.622 167 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 167 T C 1.518 176.229 174.700 0.018 0.000 1.047 167 T CA 0.938 63.049 62.100 0.019 0.000 1.159 167 T CB -1.000 67.882 68.868 0.023 0.000 0.863 167 T HN 1.443 nan 8.240 nan 0.000 0.422 168 G N 1.799 110.611 108.800 0.020 0.000 2.162 168 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.260 168 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.260 168 G C 0.800 175.715 174.900 0.025 0.000 0.976 168 G CA 1.182 46.294 45.100 0.019 0.000 0.655 168 G HN 0.864 nan 8.290 nan 0.000 0.533 169 R N -0.592 119.924 120.500 0.027 0.000 4.081 169 R HA -0.378 3.961 4.340 -0.000 0.000 0.370 169 R C 1.556 177.867 176.300 0.018 0.000 1.047 169 R CA 3.733 59.847 56.100 0.024 0.000 1.769 169 R CB -1.231 29.086 30.300 0.028 0.000 2.379 169 R HN 1.307 nan 8.270 nan 0.000 0.525 170 K N -3.253 117.158 120.400 0.017 0.000 1.957 170 K HA -0.284 4.036 4.320 -0.000 0.000 0.155 170 K C -0.160 176.452 176.600 0.019 0.000 1.342 170 K CA 1.633 57.929 56.287 0.015 0.000 0.382 170 K CB -1.369 31.137 32.500 0.010 0.000 0.664 170 K HN 0.233 nan 8.250 nan 0.000 0.799 171 K N 2.776 123.185 120.400 0.014 0.000 3.006 171 K HA -0.029 4.291 4.320 -0.000 0.000 0.265 171 K C 1.292 177.902 176.600 0.018 0.000 1.279 171 K CA 0.560 56.857 56.287 0.016 0.000 1.229 171 K CB -0.100 32.404 32.500 0.007 0.000 1.555 171 K HN 0.426 nan 8.250 nan 0.000 0.300 172 E N 0.925 121.142 120.200 0.028 0.000 2.153 172 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 172 E C -1.512 175.100 176.600 0.020 0.000 0.988 172 E CA -0.071 56.344 56.400 0.025 0.000 0.811 172 E CB -0.873 28.850 29.700 0.038 0.000 0.746 172 E HN 0.205 nan 8.360 nan 0.000 0.466 173 P HA -0.040 nan 4.420 nan 0.000 0.266 173 P C -0.038 177.265 177.300 0.005 0.000 1.186 173 P CA 1.065 64.182 63.100 0.027 0.000 0.767 173 P CB 0.389 32.115 31.700 0.044 0.000 0.820 174 D N 0.465 120.859 120.400 -0.009 0.000 4.199 174 D HA -0.181 4.459 4.640 -0.000 0.000 0.291 174 D C 0.286 176.570 176.300 -0.027 0.000 2.213 174 D CA 1.280 55.267 54.000 -0.022 0.000 1.174 174 D CB -0.946 39.840 40.800 -0.022 0.000 1.012 174 D HN 0.551 nan 8.370 nan 0.000 1.213 175 Q N -0.640 119.135 119.800 -0.040 0.000 2.827 175 Q HA 0.640 4.980 4.340 -0.000 0.000 0.411 175 Q C 0.587 176.565 176.000 -0.036 0.000 1.118 175 Q CA 0.168 55.941 55.803 -0.049 0.000 0.461 175 Q CB 0.015 28.705 28.738 -0.080 0.000 5.129 175 Q HN 0.534 nan 8.270 nan 0.000 0.316 176 L N 0.542 121.738 121.223 -0.045 0.000 3.717 176 L HA -0.249 4.091 4.340 -0.000 0.000 0.414 176 L C -0.639 176.225 176.870 -0.009 0.000 1.228 176 L CA 0.055 54.879 54.840 -0.028 0.000 0.918 176 L CB -1.442 40.608 42.059 -0.016 0.000 1.865 176 L HN 0.434 nan 8.230 nan 0.000 0.922 177 Q N 0.180 119.973 119.800 -0.012 0.000 2.341 177 Q HA 0.396 4.736 4.340 -0.000 0.000 0.268 177 Q C 0.334 176.340 176.000 0.010 0.000 1.013 177 Q CA -0.389 55.429 55.803 0.025 0.000 0.798 177 Q CB 1.746 30.532 28.738 0.079 0.000 1.253 177 Q HN 0.235 nan 8.270 nan 0.000 0.457 178 T N 0.670 115.238 114.554 0.024 0.000 2.701 178 T HA 0.072 4.422 4.350 -0.000 0.000 0.303 178 T C 1.346 176.097 174.700 0.086 0.000 1.030 178 T CA 0.239 62.351 62.100 0.020 0.000 1.010 178 T CB 0.662 69.549 68.868 0.032 0.000 1.007 178 T HN 0.732 nan 8.240 nan 0.000 0.532 179 A N 0.283 123.167 122.820 0.107 0.000 1.930 179 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 179 A C 1.329 179.027 177.584 0.189 0.000 1.175 179 A CA 0.962 53.106 52.037 0.179 0.000 0.627 179 A CB -0.329 18.790 19.000 0.200 0.000 0.815 179 A HN 0.780 nan 8.150 nan 0.000 0.443 180 D N -0.162 120.320 120.400 0.137 0.000 2.671 180 D HA 0.370 5.010 4.640 -0.000 0.000 0.228 180 D C 0.821 177.195 176.300 0.124 0.000 1.102 180 D CA 0.921 54.993 54.000 0.120 0.000 1.044 180 D CB 0.195 41.047 40.800 0.087 0.000 1.113 180 D HN 0.450 nan 8.370 nan 0.000 0.480 181 G N -0.120 108.781 108.800 0.168 0.000 4.259 181 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.193 181 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.193 181 G C 0.866 175.905 174.900 0.231 0.000 1.373 181 G CA -0.428 44.775 45.100 0.172 0.000 1.011 181 G HN 0.329 nan 8.290 nan 0.000 0.408 182 W N 2.640 124.001 121.300 0.101 0.000 2.538 182 W HA 0.296 4.956 4.660 -0.000 0.000 0.254 182 W C 2.442 179.070 176.519 0.182 0.000 1.249 182 W CA 1.778 59.208 57.345 0.141 0.000 1.253 182 W CB 0.239 29.767 29.460 0.114 0.000 1.130 182 W HN 0.394 nan 8.180 nan 0.000 0.618 183 A N 0.889 123.857 122.820 0.246 0.000 1.832 183 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 183 A C 2.040 179.675 177.584 0.085 0.000 1.204 183 A CA 1.859 53.984 52.037 0.147 0.000 0.606 183 A CB -0.864 18.216 19.000 0.132 0.000 0.849 183 A HN 0.350 nan 8.150 nan 0.000 0.445 184 K N -1.448 119.012 120.400 0.100 0.000 2.442 184 K HA -0.103 4.217 4.320 -0.000 0.000 0.198 184 K C 1.587 178.237 176.600 0.084 0.000 1.044 184 K CA 1.382 57.719 56.287 0.083 0.000 0.948 184 K CB -0.365 32.187 32.500 0.088 0.000 0.762 184 K HN 0.437 nan 8.250 nan 0.000 0.472 185 F N 3.244 123.132 119.950 -0.104 0.000 2.148 185 F HA -0.099 4.428 4.527 -0.000 0.000 0.285 185 F C 2.499 178.200 175.800 -0.164 0.000 1.092 185 F CA 1.776 59.670 58.000 -0.175 0.000 1.218 185 F CB -0.513 38.267 39.000 -0.368 0.000 1.059 185 F HN 0.096 nan 8.300 nan 0.000 0.490 186 T N -1.630 112.811 114.554 -0.189 0.000 3.163 186 T HA 0.104 4.454 4.350 -0.000 0.000 0.260 186 T C 1.846 176.540 174.700 -0.010 0.000 1.156 186 T CA 0.826 62.813 62.100 -0.189 0.000 1.072 186 T CB -0.816 67.860 68.868 -0.319 0.000 0.937 186 T HN 0.309 nan 8.240 nan 0.000 0.528 187 G N 0.735 109.531 108.800 -0.006 0.000 2.459 187 G HA2 0.255 4.215 3.960 -0.000 0.000 0.213 187 G HA3 0.255 4.215 3.960 -0.000 0.000 0.213 187 G C 1.608 176.556 174.900 0.079 0.000 1.155 187 G CA 0.293 45.424 45.100 0.052 0.000 0.811 187 G HN 0.545 nan 8.290 nan 0.000 0.534 188 G N 0.592 109.382 108.800 -0.017 0.000 2.422 188 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 188 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 188 G C 1.569 176.410 174.900 -0.098 0.000 1.146 188 G CA 0.782 45.843 45.100 -0.064 0.000 0.769 188 G HN 0.310 nan 8.290 nan 0.000 0.547 189 F N 0.462 120.229 119.950 -0.305 0.000 2.091 189 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 189 F C 2.197 177.975 175.800 -0.035 0.000 1.103 189 F CA 1.610 59.462 58.000 -0.248 0.000 1.228 189 F CB -0.270 38.550 39.000 -0.299 0.000 0.984 189 F HN 0.149 nan 8.300 nan 0.000 0.477 190 F N -0.109 119.870 119.950 0.049 0.000 2.026 190 F HA -0.160 4.367 4.527 -0.000 0.000 0.296 190 F C 1.312 177.098 175.800 -0.022 0.000 1.133 190 F CA 1.388 59.395 58.000 0.011 0.000 1.188 190 F CB -0.829 38.182 39.000 0.019 0.000 0.968 190 F HN -0.173 nan 8.300 nan 0.000 0.476 191 F N 0.495 120.456 119.950 0.019 0.000 2.678 191 F HA 0.252 4.779 4.527 0.000 0.000 0.358 191 F C 1.014 176.713 175.800 -0.168 0.000 1.256 191 F CA 0.171 58.120 58.000 -0.083 0.000 1.278 191 F CB -0.454 38.550 39.000 0.006 0.000 1.681 191 F HN 0.226 nan 8.300 nan 0.000 0.661 192 G N 0.619 109.381 108.800 -0.063 0.000 4.264 192 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.204 192 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.204 192 G C 1.142 175.824 174.900 -0.364 0.000 1.003 192 G CA 0.274 45.234 45.100 -0.233 0.000 0.998 192 G HN 0.580 nan 8.290 nan 0.000 0.361 193 G N 1.325 109.779 108.800 -0.576 0.000 2.813 193 G HA2 0.113 4.073 3.960 -0.000 0.000 0.208 193 G HA3 0.113 4.073 3.960 -0.000 0.000 0.208 193 G C 0.765 175.458 174.900 -0.344 0.000 1.395 193 G CA 0.640 45.438 45.100 -0.503 0.000 0.849 193 G HN 0.483 nan 8.290 nan 0.000 0.617 194 I N 1.161 121.466 120.570 -0.441 0.000 2.668 194 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 194 I C 1.251 177.236 176.117 -0.220 0.000 1.168 194 I CA 1.182 62.250 61.300 -0.386 0.000 1.424 194 I CB 1.275 38.871 38.000 -0.675 0.000 1.377 194 I HN 0.592 nan 8.210 nan 0.000 0.560 195 S N 4.506 120.138 115.700 -0.113 0.000 1.495 195 S HA -0.156 4.314 4.470 -0.000 0.000 0.254 195 S C 1.635 176.126 174.600 -0.182 0.000 0.682 195 S CA 0.480 58.678 58.200 -0.003 0.000 1.326 195 S CB -1.865 61.494 63.200 0.265 0.000 0.714 195 S HN 0.884 nan 8.310 nan 0.000 0.488 196 G N 1.314 109.958 108.800 -0.260 0.000 2.601 196 G HA2 0.023 3.983 3.960 -0.000 0.000 0.214 196 G HA3 0.023 3.983 3.960 -0.000 0.000 0.214 196 G C 1.202 175.887 174.900 -0.360 0.000 1.132 196 G CA 1.356 46.170 45.100 -0.478 0.000 0.761 196 G HN 0.817 nan 8.290 nan 0.000 0.550 197 V N 0.054 119.845 119.914 -0.205 0.000 3.174 197 V HA 0.120 4.240 4.120 -0.000 0.000 0.254 197 V C 2.506 178.624 176.094 0.040 0.000 1.120 197 V CA 0.615 62.883 62.300 -0.053 0.000 1.114 197 V CB 0.042 31.854 31.823 -0.018 0.000 0.756 197 V HN 0.418 nan 8.190 nan 0.000 0.467 198 I N 0.071 120.562 120.570 -0.131 0.000 2.400 198 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 198 I C 2.318 178.385 176.117 -0.083 0.000 1.109 198 I CA 1.093 62.231 61.300 -0.270 0.000 1.425 198 I CB -0.395 37.451 38.000 -0.257 0.000 1.094 198 I HN 0.500 nan 8.210 nan 0.000 0.425 199 W N 1.899 123.143 121.300 -0.094 0.000 2.961 199 W HA 0.233 4.893 4.660 -0.000 0.000 0.240 199 W C 1.849 178.365 176.519 -0.005 0.000 1.305 199 W CA 0.434 57.736 57.345 -0.072 0.000 1.465 199 W CB -1.234 28.117 29.460 -0.181 0.000 1.135 199 W HN 0.039 nan 8.180 nan 0.000 0.688 200 A N 2.980 125.817 122.820 0.028 0.000 1.889 200 A HA -0.176 4.144 4.320 -0.000 0.000 0.209 200 A C 1.914 179.644 177.584 0.242 0.000 1.315 200 A CA 1.894 54.035 52.037 0.175 0.000 0.611 200 A CB -1.821 17.290 19.000 0.186 0.000 0.950 200 A HN 0.463 nan 8.150 nan 0.000 0.477 201 Y N -2.711 117.626 120.300 0.061 0.000 2.384 201 Y HA -0.133 4.417 4.550 -0.000 0.000 0.289 201 Y C 2.041 178.002 175.900 0.101 0.000 1.152 201 Y CA 1.036 59.161 58.100 0.043 0.000 1.258 201 Y CB -0.708 37.734 38.460 -0.028 0.000 0.979 201 Y HN 0.274 nan 8.280 nan 0.000 0.549 202 F N 1.882 121.754 119.950 -0.130 0.000 2.091 202 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 202 F C 1.048 176.860 175.800 0.021 0.000 1.103 202 F CA 0.766 58.705 58.000 -0.102 0.000 1.228 202 F CB -0.225 38.740 39.000 -0.058 0.000 0.984 202 F HN -0.062 nan 8.300 nan 0.000 0.477 203 L N 2.327 123.713 121.223 0.272 0.000 2.540 203 L HA -0.091 4.249 4.340 -0.000 0.000 0.276 203 L C 0.492 177.438 176.870 0.126 0.000 1.212 203 L CA -0.454 54.509 54.840 0.204 0.000 0.893 203 L CB 0.025 42.219 42.059 0.225 0.000 1.138 203 L HN 0.129 nan 8.230 nan 0.000 0.491 204 L N 5.803 127.084 121.223 0.097 0.000 2.529 204 L HA -0.068 4.272 4.340 -0.000 0.000 0.287 204 L C -0.259 176.779 176.870 0.280 0.000 1.241 204 L CA 0.398 55.338 54.840 0.167 0.000 0.857 204 L CB 0.180 42.307 42.059 0.112 0.000 1.113 204 L HN 0.518 nan 8.230 nan 0.000 0.504 205 Y N 3.269 123.593 120.300 0.039 0.000 2.454 205 Y HA 0.340 4.890 4.550 -0.000 0.000 0.345 205 Y C 0.848 176.767 175.900 0.031 0.000 0.970 205 Y CA -1.068 57.060 58.100 0.046 0.000 1.204 205 Y CB 0.781 39.268 38.460 0.044 0.000 1.122 205 Y HN 0.400 nan 8.280 nan 0.000 0.514 206 V N 6.750 126.675 119.914 0.018 0.000 2.427 206 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 206 V C 0.718 176.739 176.094 -0.121 0.000 1.051 206 V CA 1.543 63.793 62.300 -0.083 0.000 1.048 206 V CB -0.554 31.256 31.823 -0.021 0.000 0.666 206 V HN 0.981 nan 8.190 nan 0.000 0.456 207 L N -0.038 121.155 121.223 -0.050 0.000 0.584 207 L HA -0.138 4.201 4.340 -0.000 0.000 0.356 207 L C -0.920 175.915 176.870 -0.058 0.000 1.004 207 L CA 0.692 55.498 54.840 -0.057 0.000 1.223 207 L CB -0.236 41.659 42.059 -0.273 0.000 0.012 207 L HN 0.451 nan 8.230 nan 0.000 0.091 208 D N 3.473 123.855 120.400 -0.030 0.000 2.502 208 D HA 0.413 5.053 4.640 -0.000 0.000 0.249 208 D C -0.711 175.556 176.300 -0.055 0.000 1.092 208 D CA -0.484 53.493 54.000 -0.039 0.000 0.839 208 D CB 1.834 42.621 40.800 -0.022 0.000 1.264 208 D HN 0.571 nan 8.370 nan 0.000 0.511 209 L N 5.925 127.115 121.223 -0.054 0.000 2.467 209 L HA 0.251 4.591 4.340 -0.000 0.000 0.270 209 L C -1.460 175.340 176.870 -0.116 0.000 1.205 209 L CA -0.594 54.213 54.840 -0.055 0.000 0.828 209 L CB 0.452 42.502 42.059 -0.015 0.000 1.101 209 L HN 0.291 nan 8.230 nan 0.000 0.479 210 P HA -0.167 nan 4.420 nan 0.000 0.217 210 P C -1.148 175.649 177.300 -0.839 0.000 1.162 210 P CA 2.151 64.835 63.100 -0.693 0.000 0.901 210 P CB -0.178 31.284 31.700 -0.395 0.000 0.793 211 Y N 0.000 120.304 120.300 0.006 0.000 2.660 211 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 211 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 211 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 211 Y HN 0.000 nan 8.280 nan 0.000 0.758