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 3kcv_1_J DATA FIRST_RESID 29 DATA SEQUENCE KHPLKTFYLA ITAGVFISIA FVFYITATTG TGTMPFGMAK LVGGICFSLG DATA SEQUENCE LILCVVCGAD LFTSTVLIVV AKXXXRITWG QLAKNWLNVY FGNLVGALLF DATA SEQUENCE VLLMWLSGEY MTANGQWGLN VLQTADHKVH HTFIEAVCLG ILANLMVCLA DATA SEQUENCE VWMSYSGRSL MDKAFIMVLP VAMFVASGFE HSIANMFMIP MGIVIRDFAS DATA SEQUENCE PEFWTAVGSA PENFSHLTVM NFITDNLIPV TIGNIIGGGL LVGLTYWVIY DATA SEQUENCE LR 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 29 K HA 0.000 nan 4.320 nan 0.000 0.191 29 K C 0.000 176.701 176.600 0.169 0.000 0.988 29 K CA 0.000 56.350 56.287 0.106 0.000 0.838 29 K CB 0.000 32.544 32.500 0.074 0.000 1.064 30 H N 0.254 119.357 119.070 0.054 0.000 3.026 30 H HA 0.333 4.892 4.556 0.004 0.000 0.352 30 H C -2.698 172.679 175.328 0.081 0.000 1.090 30 H CA -1.430 54.652 56.048 0.056 0.000 1.268 30 H CB 2.947 32.736 29.762 0.045 0.000 1.816 30 H HN -0.004 nan 8.280 nan 0.000 0.518 31 P HA -0.165 nan 4.420 nan 0.000 0.214 31 P C 1.711 178.977 177.300 -0.057 0.000 1.163 31 P CA 0.973 63.960 63.100 -0.187 0.000 0.889 31 P CB 0.382 31.937 31.700 -0.242 0.000 0.790 32 L N -1.036 120.104 121.223 -0.138 0.000 2.217 32 L HA -0.098 4.244 4.340 0.004 0.000 0.211 32 L C 2.430 179.445 176.870 0.242 0.000 1.107 32 L CA 1.398 56.314 54.840 0.127 0.000 0.783 32 L CB -0.343 41.799 42.059 0.137 0.000 0.919 32 L HN -0.153 nan 8.230 nan 0.000 0.442 33 K N -0.813 119.738 120.400 0.251 0.000 2.020 33 K HA -0.224 4.099 4.320 0.004 0.000 0.212 33 K C 1.917 178.647 176.600 0.217 0.000 1.050 33 K CA 2.261 58.690 56.287 0.236 0.000 0.929 33 K CB -0.185 32.462 32.500 0.246 0.000 0.714 33 K HN 0.296 nan 8.250 nan 0.000 0.443 34 T N 0.605 115.272 114.554 0.190 0.000 2.708 34 T HA -0.154 4.198 4.350 0.004 0.000 0.266 34 T C 1.415 176.243 174.700 0.214 0.000 1.037 34 T CA 1.405 63.614 62.100 0.182 0.000 1.146 34 T CB -0.358 68.612 68.868 0.170 0.000 0.865 34 T HN 0.250 nan 8.240 nan 0.000 0.435 35 F N 0.598 120.616 119.950 0.112 0.000 2.126 35 F HA -0.114 4.415 4.527 0.004 0.000 0.299 35 F C 2.062 177.904 175.800 0.069 0.000 1.096 35 F CA 0.932 58.993 58.000 0.102 0.000 1.255 35 F CB -0.553 38.517 39.000 0.116 0.000 0.997 35 F HN 0.203 nan 8.300 nan 0.000 0.479 36 Y N 0.242 120.558 120.300 0.026 0.000 2.200 36 Y HA -0.179 4.373 4.550 0.004 0.000 0.290 36 Y C 2.154 177.957 175.900 -0.161 0.000 1.137 36 Y CA 1.767 59.814 58.100 -0.089 0.000 1.163 36 Y CB -0.358 38.112 38.460 0.017 0.000 0.988 36 Y HN 0.038 nan 8.280 nan 0.000 0.518 37 L N -0.754 120.503 121.223 0.057 0.000 2.083 37 L HA -0.245 4.098 4.340 0.004 0.000 0.209 37 L C 2.713 179.466 176.870 -0.196 0.000 1.083 37 L CA 1.075 55.883 54.840 -0.053 0.000 0.752 37 L CB -0.913 41.168 42.059 0.037 0.000 0.899 37 L HN 0.299 nan 8.230 nan 0.000 0.433 38 A N 0.440 123.145 122.820 -0.191 0.000 1.902 38 A HA -0.168 4.154 4.320 0.004 0.000 0.217 38 A C 2.211 179.554 177.584 -0.402 0.000 1.181 38 A CA 1.434 53.329 52.037 -0.237 0.000 0.623 38 A CB -0.620 18.270 19.000 -0.184 0.000 0.818 38 A HN 0.349 nan 8.150 nan 0.000 0.443 39 I N -0.461 119.751 120.570 -0.596 0.000 2.264 39 I HA -0.231 3.942 4.170 0.004 0.000 0.248 39 I C 2.501 178.273 176.117 -0.575 0.000 1.111 39 I CA 1.741 62.663 61.300 -0.630 0.000 1.382 39 I CB -0.670 36.865 38.000 -0.774 0.000 1.060 39 I HN 0.246 nan 8.210 nan 0.000 0.418 40 T N 0.671 114.831 114.554 -0.656 0.000 2.821 40 T HA -0.099 4.253 4.350 0.004 0.000 0.267 40 T C 2.035 176.137 174.700 -0.996 0.000 1.046 40 T CA 1.389 62.996 62.100 -0.821 0.000 1.139 40 T CB -0.187 68.204 68.868 -0.795 0.000 0.871 40 T HN 0.483 nan 8.240 nan 0.000 0.454 41 A N 1.233 123.680 122.820 -0.621 0.000 1.930 41 A HA 0.181 4.504 4.320 0.004 0.000 0.217 41 A C 2.598 180.065 177.584 -0.195 0.000 1.175 41 A CA 1.693 53.538 52.037 -0.320 0.000 0.627 41 A CB -1.246 17.673 19.000 -0.135 0.000 0.815 41 A HN 0.499 nan 8.150 nan 0.000 0.443 42 G N -0.449 108.209 108.800 -0.237 0.000 2.440 42 G HA2 -0.135 3.827 3.960 0.004 0.000 0.218 42 G HA3 -0.135 3.827 3.960 0.004 0.000 0.218 42 G C 1.489 176.290 174.900 -0.166 0.000 1.154 42 G CA 1.302 46.305 45.100 -0.161 0.000 0.767 42 G HN 0.315 nan 8.290 nan 0.000 0.552 43 V N 0.451 120.206 119.914 -0.266 0.000 2.427 43 V HA -0.067 4.056 4.120 0.004 0.000 0.248 43 V C 2.525 178.399 176.094 -0.367 0.000 1.051 43 V CA 1.118 63.204 62.300 -0.357 0.000 1.048 43 V CB -0.583 31.044 31.823 -0.327 0.000 0.666 43 V HN 0.229 nan 8.190 nan 0.000 0.456 44 F N -0.435 119.285 119.950 -0.385 0.000 2.095 44 F HA -0.166 4.363 4.527 0.004 0.000 0.298 44 F C 2.222 177.794 175.800 -0.380 0.000 1.104 44 F CA 1.274 59.060 58.000 -0.355 0.000 1.232 44 F CB -0.973 37.878 39.000 -0.248 0.000 0.987 44 F HN 0.132 nan 8.300 nan 0.000 0.475 45 I N -0.372 120.139 120.570 -0.099 0.000 2.394 45 I HA -0.214 3.958 4.170 0.004 0.000 0.251 45 I C 2.357 178.371 176.117 -0.172 0.000 1.136 45 I CA 1.076 62.272 61.300 -0.174 0.000 1.425 45 I CB -0.749 37.224 38.000 -0.044 0.000 1.079 45 I HN -0.062 nan 8.210 nan 0.000 0.425 46 S N 0.529 116.068 115.700 -0.270 0.000 2.348 46 S HA -0.129 4.344 4.470 0.004 0.000 0.221 46 S C 2.105 176.388 174.600 -0.529 0.000 1.033 46 S CA 1.566 59.431 58.200 -0.558 0.000 1.010 46 S CB -0.431 62.432 63.200 -0.562 0.000 0.891 46 S HN 0.412 nan 8.310 nan 0.000 0.442 47 I N 2.105 122.288 120.570 -0.644 0.000 2.236 47 I HA -0.320 3.853 4.170 0.004 0.000 0.249 47 I C 2.734 178.783 176.117 -0.113 0.000 1.102 47 I CA 1.278 62.362 61.300 -0.359 0.000 1.365 47 I CB -0.805 36.938 38.000 -0.430 0.000 1.051 47 I HN 0.281 nan 8.210 nan 0.000 0.420 48 A N 1.010 123.698 122.820 -0.221 0.000 1.851 48 A HA -0.244 4.078 4.320 0.004 0.000 0.216 48 A C 2.143 179.896 177.584 0.282 0.000 1.195 48 A CA 1.665 53.540 52.037 -0.269 0.000 0.622 48 A CB -1.051 17.302 19.000 -1.079 0.000 0.831 48 A HN 0.316 nan 8.150 nan 0.000 0.444 49 F N 0.123 120.314 119.950 0.402 0.000 2.171 49 F HA -0.125 4.405 4.527 0.004 0.000 0.300 49 F C 2.502 178.566 175.800 0.440 0.000 1.090 49 F CA 1.022 59.340 58.000 0.529 0.000 1.293 49 F CB -0.544 38.731 39.000 0.459 0.000 1.013 49 F HN 0.019 nan 8.300 nan 0.000 0.486 50 V N -0.690 119.543 119.914 0.531 0.000 2.287 50 V HA -0.323 3.799 4.120 0.004 0.000 0.248 50 V C 2.301 178.769 176.094 0.624 0.000 1.053 50 V CA 1.700 64.361 62.300 0.601 0.000 1.027 50 V CB -0.865 31.285 31.823 0.545 0.000 0.646 50 V HN 0.220 nan 8.190 nan 0.000 0.447 51 F N 0.040 120.184 119.950 0.323 0.000 2.126 51 F HA -0.230 4.300 4.527 0.005 0.000 0.299 51 F C 2.369 178.336 175.800 0.278 0.000 1.096 51 F CA 1.698 59.848 58.000 0.251 0.000 1.255 51 F CB -0.917 38.173 39.000 0.150 0.000 0.997 51 F HN 0.317 nan 8.300 nan 0.000 0.479 52 Y N 0.181 120.679 120.300 0.329 0.000 2.145 52 Y HA -0.225 4.328 4.550 0.004 0.000 0.286 52 Y C 2.364 178.313 175.900 0.081 0.000 1.145 52 Y CA 1.805 59.988 58.100 0.138 0.000 1.148 52 Y CB -0.529 38.045 38.460 0.191 0.000 0.981 52 Y HN -0.047 nan 8.280 nan 0.000 0.507 53 I N 0.096 120.761 120.570 0.159 0.000 2.127 53 I HA -0.331 3.841 4.170 0.004 0.000 0.241 53 I C 2.312 178.330 176.117 -0.164 0.000 1.075 53 I CA 2.101 63.299 61.300 -0.171 0.000 1.334 53 I CB -1.707 36.089 38.000 -0.339 0.000 1.040 53 I HN 0.266 nan 8.210 nan 0.000 0.405 54 T N 1.399 116.103 114.554 0.250 0.000 2.653 54 T HA -0.244 4.109 4.350 0.004 0.000 0.268 54 T C 1.904 176.700 174.700 0.160 0.000 1.035 54 T CA 2.092 64.477 62.100 0.476 0.000 1.154 54 T CB -0.368 68.848 68.868 0.581 0.000 0.862 54 T HN 0.507 nan 8.240 nan 0.000 0.441 55 A N 1.152 123.961 122.820 -0.019 0.000 1.968 55 A HA -0.020 4.303 4.320 0.004 0.000 0.217 55 A C 2.390 179.857 177.584 -0.194 0.000 1.169 55 A CA 1.751 53.700 52.037 -0.146 0.000 0.638 55 A CB -0.654 18.157 19.000 -0.316 0.000 0.812 55 A HN 0.617 nan 8.150 nan 0.000 0.446 56 T N -3.179 111.192 114.554 -0.305 0.000 3.144 56 T HA 0.156 4.508 4.350 0.004 0.000 0.249 56 T C 0.426 175.000 174.700 -0.211 0.000 1.089 56 T CA 0.375 62.275 62.100 -0.334 0.000 0.989 56 T CB -0.461 68.053 68.868 -0.590 0.000 0.992 56 T HN 0.120 nan 8.240 nan 0.000 0.540 57 T N 2.798 117.271 114.554 -0.136 0.000 2.779 57 T HA 0.485 4.837 4.350 0.004 0.000 0.296 57 T C 1.123 175.814 174.700 -0.015 0.000 0.938 57 T CA 0.530 62.594 62.100 -0.061 0.000 1.119 57 T CB 0.231 69.121 68.868 0.036 0.000 0.891 57 T HN 0.744 nan 8.240 nan 0.000 0.526 58 G N 3.110 111.901 108.800 -0.015 0.000 2.303 58 G HA2 -0.214 3.748 3.960 0.004 0.000 0.260 58 G HA3 -0.214 3.748 3.960 0.004 0.000 0.260 58 G C 0.395 175.285 174.900 -0.017 0.000 1.106 58 G CA 0.113 45.212 45.100 -0.002 0.000 0.900 58 G HN 1.073 nan 8.290 nan 0.000 0.495 59 T N -3.628 110.908 114.554 -0.031 0.000 3.442 59 T HA 0.533 4.885 4.350 0.004 0.000 0.295 59 T C 1.773 176.461 174.700 -0.021 0.000 1.007 59 T CA 0.812 62.889 62.100 -0.038 0.000 0.962 59 T CB 0.796 69.619 68.868 -0.075 0.000 1.187 59 T HN 1.148 nan 8.240 nan 0.000 0.490 60 G N 1.948 110.745 108.800 -0.004 0.000 2.448 60 G HA2 -0.088 3.875 3.960 0.004 0.000 0.218 60 G HA3 -0.088 3.875 3.960 0.004 0.000 0.218 60 G C 1.569 176.476 174.900 0.011 0.000 1.135 60 G CA 1.169 46.276 45.100 0.012 0.000 0.784 60 G HN 0.678 nan 8.290 nan 0.000 0.543 61 T N -2.193 112.363 114.554 0.003 0.000 3.155 61 T HA 0.217 4.570 4.350 0.004 0.000 0.264 61 T C 0.725 175.427 174.700 0.002 0.000 1.160 61 T CA 0.433 62.534 62.100 0.003 0.000 1.075 61 T CB -0.210 68.657 68.868 -0.001 0.000 0.921 61 T HN 0.250 nan 8.240 nan 0.000 0.533 62 M N 1.068 120.669 119.600 0.001 0.000 2.446 62 M HA 0.542 5.025 4.480 0.004 0.000 0.294 62 M C -2.975 173.330 176.300 0.007 0.000 1.158 62 M CA -2.285 53.012 55.300 -0.005 0.000 0.899 62 M CB 2.025 34.610 32.600 -0.025 0.000 1.687 62 M HN -0.250 nan 8.290 nan 0.000 0.455 63 P HA -0.012 nan 4.420 nan 0.000 0.260 63 P C 0.076 177.409 177.300 0.055 0.000 1.172 63 P CA 0.135 63.262 63.100 0.045 0.000 0.760 63 P CB 0.056 31.771 31.700 0.025 0.000 0.773 64 F N 4.670 124.604 119.950 -0.027 0.000 2.037 64 F HA -0.311 4.218 4.527 0.003 0.000 0.296 64 F C 2.184 177.965 175.800 -0.032 0.000 1.132 64 F CA 2.800 60.782 58.000 -0.031 0.000 1.211 64 F CB -1.208 37.777 39.000 -0.026 0.000 0.951 64 F HN 0.379 nan 8.300 nan 0.000 0.503 65 G N -0.614 108.037 108.800 -0.248 0.000 2.432 65 G HA2 -0.265 3.698 3.960 0.004 0.000 0.219 65 G HA3 -0.265 3.698 3.960 0.004 0.000 0.219 65 G C 1.513 176.251 174.900 -0.269 0.000 1.135 65 G CA 0.976 45.852 45.100 -0.373 0.000 0.767 65 G HN 0.439 nan 8.290 nan 0.000 0.550 66 M N 0.881 120.386 119.600 -0.158 0.000 2.200 66 M HA 0.255 4.738 4.480 0.004 0.000 0.265 66 M C 2.756 178.958 176.300 -0.164 0.000 1.066 66 M CA 1.353 56.578 55.300 -0.126 0.000 1.127 66 M CB -0.163 32.394 32.600 -0.071 0.000 1.379 66 M HN 0.243 nan 8.290 nan 0.000 0.420 67 A N -0.825 121.878 122.820 -0.195 0.000 1.929 67 A HA -0.122 4.201 4.320 0.004 0.000 0.216 67 A C 2.055 179.483 177.584 -0.260 0.000 1.176 67 A CA 1.508 53.421 52.037 -0.206 0.000 0.628 67 A CB -0.398 18.494 19.000 -0.180 0.000 0.816 67 A HN 0.309 nan 8.150 nan 0.000 0.444 68 K N -0.586 119.607 120.400 -0.345 0.000 2.217 68 K HA 0.039 4.361 4.320 0.004 0.000 0.202 68 K C 1.706 178.191 176.600 -0.192 0.000 1.051 68 K CA 0.765 56.879 56.287 -0.287 0.000 0.952 68 K CB -0.470 31.722 32.500 -0.513 0.000 0.736 68 K HN 0.423 nan 8.250 nan 0.000 0.453 69 L N -0.065 121.031 121.223 -0.211 0.000 2.056 69 L HA -0.092 4.250 4.340 0.004 0.000 0.207 69 L C 1.726 178.520 176.870 -0.126 0.000 1.078 69 L CA 1.490 56.239 54.840 -0.151 0.000 0.749 69 L CB -0.371 41.612 42.059 -0.126 0.000 0.901 69 L HN -0.069 nan 8.230 nan 0.000 0.433 70 V N 0.191 120.022 119.914 -0.139 0.000 2.358 70 V HA -0.164 3.958 4.120 0.004 0.000 0.246 70 V C 2.621 178.620 176.094 -0.159 0.000 1.047 70 V CA 1.674 63.887 62.300 -0.144 0.000 1.035 70 V CB -1.490 30.244 31.823 -0.149 0.000 0.658 70 V HN 0.634 nan 8.190 nan 0.000 0.452 71 G N 0.010 108.712 108.800 -0.162 0.000 2.450 71 G HA2 -0.167 3.795 3.960 0.004 0.000 0.220 71 G HA3 -0.167 3.795 3.960 0.004 0.000 0.220 71 G C 1.591 176.602 174.900 0.184 0.000 1.130 71 G CA 1.001 46.051 45.100 -0.083 0.000 0.760 71 G HN 0.578 nan 8.290 nan 0.000 0.557 72 G N 1.297 110.117 108.800 0.032 0.000 2.453 72 G HA2 -0.180 3.783 3.960 0.004 0.000 0.215 72 G HA3 -0.180 3.783 3.960 0.004 0.000 0.215 72 G C 1.702 176.578 174.900 -0.040 0.000 1.201 72 G CA 0.805 45.855 45.100 -0.083 0.000 0.784 72 G HN 0.430 nan 8.290 nan 0.000 0.545 73 I N 0.215 120.741 120.570 -0.074 0.000 2.700 73 I HA -0.153 4.019 4.170 0.004 0.000 0.261 73 I C 2.413 178.477 176.117 -0.089 0.000 1.219 73 I CA 0.184 61.430 61.300 -0.091 0.000 1.463 73 I CB -0.164 37.771 38.000 -0.109 0.000 1.092 73 I HN 0.208 nan 8.210 nan 0.000 0.452 74 C N -0.337 118.898 119.300 -0.110 0.000 2.507 74 C HA -0.026 4.436 4.460 0.004 0.000 0.280 74 C C 2.602 177.644 174.990 0.086 0.000 1.345 74 C CA -0.248 58.642 59.018 -0.214 0.000 1.736 74 C CB -0.679 26.632 27.740 -0.715 0.000 2.060 74 C HN 0.507 nan 8.230 nan 0.000 0.498 75 F N 2.987 122.894 119.950 -0.072 0.000 2.192 75 F HA -0.180 4.350 4.527 0.004 0.000 0.301 75 F C 2.619 178.379 175.800 -0.066 0.000 1.079 75 F CA 1.966 59.918 58.000 -0.080 0.000 1.303 75 F CB -0.432 38.403 39.000 -0.275 0.000 1.024 75 F HN 0.295 nan 8.300 nan 0.000 0.494 76 S N 0.432 116.111 115.700 -0.036 0.000 2.442 76 S HA -0.166 4.306 4.470 0.004 0.000 0.236 76 S C 2.237 176.729 174.600 -0.180 0.000 1.007 76 S CA 0.907 59.029 58.200 -0.130 0.000 0.965 76 S CB -1.062 62.088 63.200 -0.083 0.000 0.773 76 S HN 0.484 nan 8.310 nan 0.000 0.504 77 L N 2.186 123.340 121.223 -0.115 0.000 2.089 77 L HA -0.136 4.207 4.340 0.004 0.000 0.213 77 L C 2.307 179.004 176.870 -0.289 0.000 1.079 77 L CA 2.408 57.157 54.840 -0.152 0.000 0.758 77 L CB -1.886 40.133 42.059 -0.067 0.000 0.891 77 L HN 0.510 nan 8.230 nan 0.000 0.433 78 G N -0.178 108.398 108.800 -0.374 0.000 2.418 78 G HA2 -0.296 3.667 3.960 0.004 0.000 0.217 78 G HA3 -0.296 3.667 3.960 0.004 0.000 0.217 78 G C 1.566 176.252 174.900 -0.357 0.000 1.158 78 G CA 0.849 45.684 45.100 -0.441 0.000 0.771 78 G HN 0.407 nan 8.290 nan 0.000 0.545 79 L N 0.354 121.387 121.223 -0.316 0.000 2.209 79 L HA 0.308 4.650 4.340 0.004 0.000 0.207 79 L C 2.653 179.427 176.870 -0.160 0.000 1.094 79 L CA 0.772 55.493 54.840 -0.197 0.000 0.790 79 L CB -0.199 41.765 42.059 -0.159 0.000 0.932 79 L HN 0.210 nan 8.230 nan 0.000 0.447 80 I N -1.374 119.090 120.570 -0.178 0.000 2.163 80 I HA -0.341 3.832 4.170 0.004 0.000 0.243 80 I C 2.292 178.291 176.117 -0.196 0.000 1.085 80 I CA 1.031 62.241 61.300 -0.149 0.000 1.347 80 I CB -0.340 37.578 38.000 -0.137 0.000 1.044 80 I HN 0.239 nan 8.210 nan 0.000 0.408 81 L N 0.368 121.386 121.223 -0.342 0.000 1.963 81 L HA -0.334 4.009 4.340 0.004 0.000 0.220 81 L C 2.721 179.373 176.870 -0.363 0.000 1.076 81 L CA 1.964 56.445 54.840 -0.598 0.000 0.772 81 L CB -0.873 40.494 42.059 -1.154 0.000 0.892 81 L HN 0.365 nan 8.230 nan 0.000 0.435 82 C N -1.871 117.350 119.300 -0.132 0.000 2.375 82 C HA -0.218 4.244 4.460 0.004 0.000 0.274 82 C C 2.790 177.860 174.990 0.134 0.000 1.190 82 C CA 1.266 60.428 59.018 0.239 0.000 1.775 82 C CB -0.772 27.046 27.740 0.130 0.000 2.067 82 C HN 0.479 nan 8.230 nan 0.000 0.463 83 V N -0.378 119.555 119.914 0.032 0.000 2.379 83 V HA -0.057 4.066 4.120 0.004 0.000 0.243 83 V C 1.924 178.042 176.094 0.039 0.000 1.035 83 V CA 1.571 63.890 62.300 0.032 0.000 1.035 83 V CB -0.246 31.566 31.823 -0.018 0.000 0.673 83 V HN 0.414 nan 8.190 nan 0.000 0.457 84 V N -1.462 118.456 119.914 0.005 0.000 3.636 84 V HA -0.053 4.069 4.120 0.004 0.000 0.279 84 V C 1.461 177.572 176.094 0.028 0.000 1.263 84 V CA 1.029 63.334 62.300 0.008 0.000 1.182 84 V CB -0.503 31.308 31.823 -0.021 0.000 0.955 84 V HN 0.647 nan 8.190 nan 0.000 0.443 85 C N -0.551 118.794 119.300 0.075 0.000 3.730 85 C HA 0.524 4.986 4.460 0.004 0.000 0.397 85 C C 1.837 176.913 174.990 0.144 0.000 1.468 85 C CA 0.152 59.251 59.018 0.134 0.000 1.931 85 C CB 0.157 28.054 27.740 0.261 0.000 2.773 85 C HN 0.689 nan 8.230 nan 0.000 0.692 86 G N 1.506 110.387 108.800 0.134 0.000 2.137 86 G HA2 0.013 3.976 3.960 0.004 0.000 0.237 86 G HA3 0.013 3.976 3.960 0.004 0.000 0.237 86 G C 0.038 175.002 174.900 0.106 0.000 1.002 86 G CA 0.400 45.569 45.100 0.115 0.000 0.702 86 G HN 0.954 nan 8.290 nan 0.000 0.515 87 A N -0.408 122.483 122.820 0.118 0.000 2.351 87 A HA 0.583 4.905 4.320 0.004 0.000 0.257 87 A C 0.271 177.879 177.584 0.041 0.000 1.087 87 A CA 0.059 52.110 52.037 0.023 0.000 0.798 87 A CB 0.579 19.501 19.000 -0.131 0.000 1.033 87 A HN 0.286 nan 8.150 nan 0.000 0.488 88 D N 0.482 120.888 120.400 0.010 0.000 2.249 88 D HA 0.460 5.103 4.640 0.004 0.000 0.246 88 D C -1.465 174.857 176.300 0.038 0.000 1.114 88 D CA 0.095 54.125 54.000 0.051 0.000 0.854 88 D CB 1.135 41.980 40.800 0.076 0.000 1.132 88 D HN 0.284 nan 8.370 nan 0.000 0.461 89 L N 5.719 126.982 121.223 0.067 0.000 2.406 89 L HA 0.340 4.682 4.340 0.004 0.000 0.270 89 L C -0.740 176.191 176.870 0.102 0.000 0.982 89 L CA -0.850 54.042 54.840 0.086 0.000 0.843 89 L CB 1.194 43.297 42.059 0.073 0.000 1.225 89 L HN 0.268 nan 8.230 nan 0.000 0.412 90 F N 5.948 125.882 119.950 -0.028 0.000 2.276 90 F HA -0.023 4.507 4.527 0.004 0.000 0.428 90 F C 1.530 177.183 175.800 -0.243 0.000 0.915 90 F CA 1.873 59.793 58.000 -0.134 0.000 1.051 90 F CB 0.067 39.041 39.000 -0.044 0.000 0.847 90 F HN 0.954 nan 8.300 nan 0.000 0.511 91 T N -0.306 113.631 114.554 -1.029 0.000 10.376 91 T HA -0.379 3.974 4.350 0.004 0.000 0.366 91 T C 1.485 176.048 174.700 -0.227 0.000 1.790 91 T CA 1.466 63.062 62.100 -0.839 0.000 2.837 91 T CB -2.300 65.954 68.868 -1.023 0.000 2.485 91 T HN 1.269 nan 8.240 nan 0.000 0.947 92 S N 2.249 117.887 115.700 -0.103 0.000 2.440 92 S HA -0.063 4.410 4.470 0.004 0.000 0.238 92 S C 1.620 176.261 174.600 0.069 0.000 1.010 92 S CA 1.642 59.843 58.200 0.001 0.000 0.972 92 S CB -1.380 61.832 63.200 0.020 0.000 0.774 92 S HN 1.671 nan 8.310 nan 0.000 0.501 93 T N 0.373 114.980 114.554 0.088 0.000 4.096 93 T HA 0.266 4.618 4.350 0.004 0.000 0.241 93 T C 1.267 176.099 174.700 0.220 0.000 0.869 93 T CA 0.187 62.396 62.100 0.181 0.000 0.909 93 T CB -1.004 67.981 68.868 0.196 0.000 1.260 93 T HN 0.177 nan 8.240 nan 0.000 0.692 94 V N 0.958 120.993 119.914 0.201 0.000 2.352 94 V HA -0.310 3.812 4.120 0.004 0.000 0.266 94 V C 2.441 178.677 176.094 0.237 0.000 1.117 94 V CA 2.235 64.663 62.300 0.213 0.000 1.109 94 V CB -0.888 31.097 31.823 0.271 0.000 0.705 94 V HN 0.685 nan 8.190 nan 0.000 0.455 95 L N -1.174 120.221 121.223 0.287 0.000 2.072 95 L HA -0.102 4.240 4.340 0.004 0.000 0.205 95 L C 2.333 179.267 176.870 0.108 0.000 1.079 95 L CA 1.578 56.528 54.840 0.183 0.000 0.752 95 L CB -0.169 41.955 42.059 0.108 0.000 0.906 95 L HN 0.285 nan 8.230 nan 0.000 0.436 96 I N -0.599 120.047 120.570 0.126 0.000 2.163 96 I HA -0.297 3.875 4.170 0.004 0.000 0.243 96 I C 2.286 178.422 176.117 0.031 0.000 1.085 96 I CA 1.321 62.670 61.300 0.082 0.000 1.347 96 I CB -0.413 37.675 38.000 0.146 0.000 1.044 96 I HN 0.123 nan 8.210 nan 0.000 0.408 97 V N 0.829 120.800 119.914 0.096 0.000 2.913 97 V HA -0.159 3.963 4.120 0.004 0.000 0.260 97 V C 2.413 178.498 176.094 -0.016 0.000 1.098 97 V CA 1.442 63.764 62.300 0.038 0.000 1.121 97 V CB -0.864 31.071 31.823 0.187 0.000 0.714 97 V HN 0.502 nan 8.190 nan 0.000 0.487 98 V N -0.867 119.055 119.914 0.015 0.000 2.535 98 V HA 0.111 4.233 4.120 0.004 0.000 0.246 98 V C 2.556 178.621 176.094 -0.048 0.000 1.045 98 V CA 1.416 63.714 62.300 -0.003 0.000 1.058 98 V CB -0.808 31.047 31.823 0.054 0.000 0.689 98 V HN 0.322 nan 8.190 nan 0.000 0.461 99 A N 1.326 124.120 122.820 -0.044 0.000 1.917 99 A HA -0.183 4.140 4.320 0.004 0.000 0.219 99 A C 1.694 179.185 177.584 -0.155 0.000 1.182 99 A CA 2.274 54.264 52.037 -0.077 0.000 0.633 99 A CB -0.589 18.378 19.000 -0.056 0.000 0.819 99 A HN 0.703 nan 8.150 nan 0.000 0.448 105 I N 1.903 122.372 120.570 -0.170 0.000 3.205 105 I HA 0.061 4.234 4.170 0.004 0.000 0.287 105 I C 0.453 176.396 176.117 -0.290 0.000 1.266 105 I CA 0.637 61.828 61.300 -0.182 0.000 1.378 105 I CB 0.105 38.021 38.000 -0.140 0.000 1.347 105 I HN 0.700 nan 8.210 nan 0.000 0.603 106 T N 1.337 115.744 114.554 -0.245 0.000 2.824 106 T HA 0.267 4.620 4.350 0.004 0.000 0.277 106 T C 0.823 175.328 174.700 -0.325 0.000 0.975 106 T CA -0.346 61.567 62.100 -0.312 0.000 0.966 106 T CB 0.776 69.568 68.868 -0.126 0.000 1.054 106 T HN 0.758 nan 8.240 nan 0.000 0.533 107 W N 0.670 121.911 121.300 -0.098 0.000 2.348 107 W HA 0.090 4.752 4.660 0.004 0.000 0.324 107 W C 2.896 179.352 176.519 -0.105 0.000 1.209 107 W CA 0.976 58.250 57.345 -0.119 0.000 1.275 107 W CB -1.156 28.245 29.460 -0.098 0.000 1.175 107 W HN 0.945 nan 8.180 nan 0.000 0.461 108 G N 0.126 109.042 108.800 0.193 0.000 2.547 108 G HA2 -0.351 3.612 3.960 0.004 0.000 0.221 108 G HA3 -0.351 3.612 3.960 0.004 0.000 0.221 108 G C 1.325 176.250 174.900 0.043 0.000 1.140 108 G CA 1.496 46.651 45.100 0.092 0.000 0.760 108 G HN 0.361 nan 8.290 nan 0.000 0.583 109 Q N -0.507 119.297 119.800 0.006 0.000 2.020 109 Q HA -0.023 4.319 4.340 0.004 0.000 0.202 109 Q C 2.607 178.583 176.000 -0.041 0.000 0.982 109 Q CA 1.346 57.136 55.803 -0.023 0.000 0.838 109 Q CB -0.317 28.387 28.738 -0.056 0.000 0.899 109 Q HN 0.536 nan 8.270 nan 0.000 0.423 110 L N 0.325 121.484 121.223 -0.107 0.000 2.042 110 L HA -0.187 4.155 4.340 0.004 0.000 0.210 110 L C 2.249 179.012 176.870 -0.178 0.000 1.076 110 L CA 1.585 56.300 54.840 -0.209 0.000 0.749 110 L CB -0.347 41.497 42.059 -0.357 0.000 0.893 110 L HN 0.174 nan 8.230 nan 0.000 0.432 111 A N -0.047 122.738 122.820 -0.058 0.000 1.933 111 A HA -0.224 4.098 4.320 0.004 0.000 0.218 111 A C 2.249 179.916 177.584 0.138 0.000 1.175 111 A CA 1.927 53.992 52.037 0.048 0.000 0.628 111 A CB -0.440 18.600 19.000 0.068 0.000 0.814 111 A HN 0.517 nan 8.150 nan 0.000 0.444 112 K N -0.520 119.940 120.400 0.100 0.000 2.283 112 K HA -0.118 4.204 4.320 0.004 0.000 0.202 112 K C 1.850 178.557 176.600 0.178 0.000 1.048 112 K CA 1.283 57.643 56.287 0.122 0.000 0.948 112 K CB -0.202 32.343 32.500 0.074 0.000 0.742 112 K HN 0.661 nan 8.250 nan 0.000 0.458 113 N N -0.128 118.683 118.700 0.184 0.000 2.092 113 N HA -0.153 4.589 4.740 0.004 0.000 0.189 113 N C 1.411 177.187 175.510 0.442 0.000 1.040 113 N CA 1.018 54.226 53.050 0.262 0.000 0.845 113 N CB -0.013 38.600 38.487 0.211 0.000 1.017 113 N HN 0.123 nan 8.380 nan 0.000 0.426 114 W N 1.069 122.474 121.300 0.175 0.000 2.332 114 W HA -0.104 4.558 4.660 0.004 0.000 0.321 114 W C 2.191 178.957 176.519 0.410 0.000 1.219 114 W CA 0.488 57.998 57.345 0.275 0.000 1.277 114 W CB -1.370 28.204 29.460 0.190 0.000 1.161 114 W HN 0.216 nan 8.180 nan 0.000 0.476 115 L N 1.143 122.678 121.223 0.521 0.000 1.978 115 L HA -0.318 4.025 4.340 0.004 0.000 0.218 115 L C 2.096 179.210 176.870 0.407 0.000 1.075 115 L CA 2.745 57.803 54.840 0.362 0.000 0.767 115 L CB -1.580 40.614 42.059 0.226 0.000 0.890 115 L HN 0.048 nan 8.230 nan 0.000 0.434 116 N N -1.425 117.501 118.700 0.377 0.000 2.104 116 N HA -0.176 4.566 4.740 0.004 0.000 0.190 116 N C 1.667 177.490 175.510 0.522 0.000 1.024 116 N CA 1.634 54.946 53.050 0.438 0.000 0.853 116 N CB -0.112 38.577 38.487 0.338 0.000 1.008 116 N HN 0.281 nan 8.380 nan 0.000 0.424 117 V N -0.304 119.870 119.914 0.432 0.000 2.323 117 V HA -0.188 3.934 4.120 0.004 0.000 0.244 117 V C 1.736 178.014 176.094 0.306 0.000 1.041 117 V CA 1.519 64.016 62.300 0.329 0.000 1.025 117 V CB -0.851 31.163 31.823 0.317 0.000 0.656 117 V HN 0.371 nan 8.190 nan 0.000 0.451 118 Y N 0.072 120.540 120.300 0.280 0.000 2.081 118 Y HA -0.346 4.206 4.550 0.004 0.000 0.280 118 Y C 2.313 178.293 175.900 0.132 0.000 1.163 118 Y CA 2.395 60.532 58.100 0.062 0.000 1.135 118 Y CB -0.445 37.925 38.460 -0.150 0.000 0.970 118 Y HN 0.268 nan 8.280 nan 0.000 0.498 119 F N 0.349 120.470 119.950 0.285 0.000 2.102 119 F HA -0.055 4.475 4.527 0.004 0.000 0.298 119 F C 2.381 178.284 175.800 0.172 0.000 1.105 119 F CA 1.755 59.914 58.000 0.266 0.000 1.239 119 F CB -1.071 38.152 39.000 0.372 0.000 0.991 119 F HN 0.054 nan 8.300 nan 0.000 0.474 120 G N -0.100 108.683 108.800 -0.029 0.000 2.446 120 G HA2 -0.348 3.614 3.960 0.004 0.000 0.217 120 G HA3 -0.348 3.614 3.960 0.004 0.000 0.217 120 G C 1.528 176.106 174.900 -0.537 0.000 1.168 120 G CA 1.108 45.700 45.100 -0.846 0.000 0.771 120 G HN 0.498 nan 8.290 nan 0.000 0.551 121 N N -0.064 118.459 118.700 -0.295 0.000 2.061 121 N HA -0.163 4.580 4.740 0.004 0.000 0.193 121 N C 2.062 177.428 175.510 -0.239 0.000 1.030 121 N CA 1.121 54.026 53.050 -0.240 0.000 0.856 121 N CB -0.193 38.190 38.487 -0.174 0.000 1.023 121 N HN 0.258 nan 8.380 nan 0.000 0.424 122 L N 1.203 122.270 121.223 -0.259 0.000 1.989 122 L HA -0.137 4.206 4.340 0.004 0.000 0.211 122 L C 2.034 178.792 176.870 -0.187 0.000 1.071 122 L CA 1.490 56.218 54.840 -0.186 0.000 0.749 122 L CB -0.753 41.235 42.059 -0.118 0.000 0.890 122 L HN -0.018 nan 8.230 nan 0.000 0.431 123 V N 0.373 120.088 119.914 -0.332 0.000 2.282 123 V HA -0.286 3.836 4.120 0.004 0.000 0.249 123 V C 2.596 178.571 176.094 -0.198 0.000 1.057 123 V CA 2.016 64.143 62.300 -0.288 0.000 1.032 123 V CB -1.648 29.940 31.823 -0.392 0.000 0.645 123 V HN 0.680 nan 8.190 nan 0.000 0.447 124 G N -1.026 107.620 108.800 -0.257 0.000 2.408 124 G HA2 -0.127 3.835 3.960 0.004 0.000 0.217 124 G HA3 -0.127 3.835 3.960 0.004 0.000 0.217 124 G C 1.752 176.623 174.900 -0.048 0.000 1.150 124 G CA 0.981 45.961 45.100 -0.200 0.000 0.776 124 G HN 0.614 nan 8.290 nan 0.000 0.542 125 A N 0.938 123.747 122.820 -0.018 0.000 1.851 125 A HA 0.027 4.350 4.320 0.004 0.000 0.216 125 A C 2.431 180.157 177.584 0.237 0.000 1.195 125 A CA 1.397 53.525 52.037 0.152 0.000 0.622 125 A CB -0.646 18.437 19.000 0.138 0.000 0.831 125 A HN 0.325 nan 8.150 nan 0.000 0.444 126 L N -0.598 120.680 121.223 0.092 0.000 2.013 126 L HA -0.252 4.090 4.340 0.004 0.000 0.212 126 L C 2.668 179.579 176.870 0.068 0.000 1.073 126 L CA 1.412 56.280 54.840 0.046 0.000 0.753 126 L CB -0.643 41.409 42.059 -0.011 0.000 0.890 126 L HN 0.413 nan 8.230 nan 0.000 0.432 127 L N -1.547 119.715 121.223 0.064 0.000 2.043 127 L HA -0.290 4.053 4.340 0.004 0.000 0.212 127 L C 2.551 179.526 176.870 0.175 0.000 1.075 127 L CA 1.429 56.317 54.840 0.080 0.000 0.752 127 L CB -0.552 41.533 42.059 0.045 0.000 0.891 127 L HN 0.167 nan 8.230 nan 0.000 0.432 128 F N -0.047 119.965 119.950 0.103 0.000 2.186 128 F HA -0.168 4.361 4.527 0.004 0.000 0.299 128 F C 2.267 178.282 175.800 0.358 0.000 1.090 128 F CA 1.112 59.224 58.000 0.186 0.000 1.307 128 F CB -0.296 38.780 39.000 0.128 0.000 1.019 128 F HN -0.240 nan 8.300 nan 0.000 0.489 129 V N 0.176 120.335 119.914 0.409 0.000 2.250 129 V HA -0.331 3.791 4.120 0.004 0.000 0.250 129 V C 2.396 178.495 176.094 0.008 0.000 1.060 129 V CA 1.845 64.194 62.300 0.081 0.000 1.030 129 V CB -1.083 30.659 31.823 -0.135 0.000 0.643 129 V HN 0.359 nan 8.190 nan 0.000 0.445 130 L N -0.201 121.023 121.223 0.000 0.000 1.989 130 L HA -0.148 4.194 4.340 0.004 0.000 0.211 130 L C 2.255 179.123 176.870 -0.004 0.000 1.071 130 L CA 2.128 56.964 54.840 -0.006 0.000 0.749 130 L CB -1.035 41.014 42.059 -0.015 0.000 0.890 130 L HN 0.343 nan 8.230 nan 0.000 0.431 131 L N -1.062 120.122 121.223 -0.066 0.000 2.012 131 L HA -0.219 4.124 4.340 0.004 0.000 0.210 131 L C 2.365 179.117 176.870 -0.196 0.000 1.073 131 L CA 1.934 56.694 54.840 -0.134 0.000 0.748 131 L CB -0.645 41.311 42.059 -0.172 0.000 0.891 131 L HN 0.260 nan 8.230 nan 0.000 0.431 132 M N -1.273 118.168 119.600 -0.266 0.000 2.117 132 M HA -0.270 4.212 4.480 0.004 0.000 0.262 132 M C 2.168 178.431 176.300 -0.063 0.000 1.065 132 M CA 1.792 56.983 55.300 -0.182 0.000 1.114 132 M CB -1.699 30.889 32.600 -0.020 0.000 1.361 132 M HN 0.652 nan 8.290 nan 0.000 0.408 133 W N 0.975 122.171 121.300 -0.174 0.000 2.378 133 W HA -0.196 4.467 4.660 0.004 0.000 0.313 133 W C 1.887 178.303 176.519 -0.172 0.000 1.197 133 W CA 1.075 58.300 57.345 -0.200 0.000 1.304 133 W CB -0.561 28.737 29.460 -0.270 0.000 1.148 133 W HN 0.143 nan 8.180 nan 0.000 0.494 134 L N 1.897 123.030 121.223 -0.149 0.000 2.129 134 L HA -0.287 4.056 4.340 0.004 0.000 0.212 134 L C 2.805 179.509 176.870 -0.277 0.000 1.087 134 L CA 1.960 56.666 54.840 -0.224 0.000 0.757 134 L CB -1.050 40.963 42.059 -0.077 0.000 0.896 134 L HN 0.034 nan 8.230 nan 0.000 0.434 135 S N 0.084 115.638 115.700 -0.244 0.000 2.537 135 S HA -0.053 4.419 4.470 0.004 0.000 0.240 135 S C 1.507 175.940 174.600 -0.279 0.000 0.981 135 S CA 0.422 58.482 58.200 -0.232 0.000 0.948 135 S CB -0.762 62.307 63.200 -0.219 0.000 0.759 135 S HN 0.581 nan 8.310 nan 0.000 0.531 136 G N 1.015 109.587 108.800 -0.380 0.000 2.338 136 G HA2 -0.304 3.659 3.960 0.004 0.000 0.296 136 G HA3 -0.304 3.659 3.960 0.004 0.000 0.296 136 G C 0.268 175.007 174.900 -0.269 0.000 1.040 136 G CA 0.571 45.465 45.100 -0.343 0.000 1.004 136 G HN 0.622 nan 8.290 nan 0.000 0.509 137 E N -0.670 119.358 120.200 -0.285 0.000 2.340 137 E HA 0.069 4.422 4.350 0.004 0.000 0.194 137 E C 2.092 178.451 176.600 -0.402 0.000 0.996 137 E CA 1.070 57.188 56.400 -0.470 0.000 0.869 137 E CB -0.222 29.057 29.700 -0.701 0.000 0.835 137 E HN 0.866 nan 8.360 nan 0.000 0.493 138 Y N -0.574 119.567 120.300 -0.264 0.000 2.315 138 Y HA -0.092 4.460 4.550 0.004 0.000 0.288 138 Y C 1.515 177.461 175.900 0.077 0.000 1.154 138 Y CA 0.903 59.043 58.100 0.067 0.000 1.229 138 Y CB -0.605 37.793 38.460 -0.103 0.000 0.980 138 Y HN 0.031 nan 8.280 nan 0.000 0.540 139 M N 0.519 119.754 119.600 -0.608 0.000 2.562 139 M HA 0.038 4.520 4.480 0.004 0.000 0.257 139 M C 0.439 176.632 176.300 -0.179 0.000 1.099 139 M CA 0.393 55.416 55.300 -0.462 0.000 1.099 139 M CB -1.247 31.023 32.600 -0.550 0.000 1.427 139 M HN 0.142 nan 8.290 nan 0.000 0.489 140 T N 1.776 116.227 114.554 -0.172 0.000 2.933 140 T HA 0.185 4.538 4.350 0.004 0.000 0.306 140 T C 0.809 175.541 174.700 0.052 0.000 1.045 140 T CA 0.929 62.953 62.100 -0.128 0.000 1.143 140 T CB 0.209 68.858 68.868 -0.364 0.000 1.003 140 T HN 0.533 nan 8.240 nan 0.000 0.540 141 A N 4.804 127.643 122.820 0.031 0.000 2.739 141 A HA -0.233 4.089 4.320 0.004 0.000 0.296 141 A C 0.939 178.552 177.584 0.049 0.000 1.488 141 A CA 1.087 53.162 52.037 0.063 0.000 0.746 141 A CB -2.423 16.653 19.000 0.128 0.000 1.047 141 A HN 1.269 nan 8.150 nan 0.000 0.477 142 N N -2.279 116.425 118.700 0.007 0.000 2.714 142 N HA -0.165 4.578 4.740 0.004 0.000 0.253 142 N C 1.287 176.795 175.510 -0.002 0.000 1.024 142 N CA 1.709 54.752 53.050 -0.013 0.000 0.726 142 N CB -1.061 37.418 38.487 -0.014 0.000 0.908 142 N HN 2.573 nan 8.380 nan 0.000 0.542 143 G N -0.207 108.618 108.800 0.042 0.000 2.328 143 G HA2 -0.417 3.545 3.960 0.004 0.000 0.256 143 G HA3 -0.417 3.545 3.960 0.004 0.000 0.256 143 G C 0.772 175.817 174.900 0.241 0.000 1.014 143 G CA 0.777 45.980 45.100 0.172 0.000 0.620 143 G HN 0.526 nan 8.290 nan 0.000 0.530 144 Q N -0.648 119.236 119.800 0.139 0.000 2.133 144 Q HA -0.167 4.176 4.340 0.004 0.000 0.208 144 Q C 2.002 178.110 176.000 0.180 0.000 0.991 144 Q CA 2.326 58.205 55.803 0.127 0.000 0.867 144 Q CB -0.406 28.385 28.738 0.088 0.000 0.911 144 Q HN 0.842 nan 8.270 nan 0.000 0.417 145 W N 0.631 121.967 121.300 0.060 0.000 2.322 145 W HA -0.200 4.463 4.660 0.004 0.000 0.326 145 W C 2.345 178.923 176.519 0.099 0.000 1.224 145 W CA 2.555 59.940 57.345 0.065 0.000 1.257 145 W CB -0.954 28.535 29.460 0.048 0.000 1.174 145 W HN 0.250 nan 8.180 nan 0.000 0.460 146 G N 0.528 109.687 108.800 0.598 0.000 2.507 146 G HA2 -0.342 3.620 3.960 0.004 0.000 0.221 146 G HA3 -0.342 3.620 3.960 0.004 0.000 0.221 146 G C 1.327 176.341 174.900 0.189 0.000 1.119 146 G CA 1.281 46.630 45.100 0.416 0.000 0.751 146 G HN 0.360 nan 8.290 nan 0.000 0.574 147 L N 1.071 122.458 121.223 0.274 0.000 2.056 147 L HA 0.039 4.382 4.340 0.004 0.000 0.207 147 L C 2.268 179.137 176.870 -0.001 0.000 1.078 147 L CA 1.972 56.910 54.840 0.162 0.000 0.749 147 L CB -0.754 41.405 42.059 0.167 0.000 0.901 147 L HN 0.165 nan 8.230 nan 0.000 0.433 148 N N -0.246 118.415 118.700 -0.066 0.000 2.137 148 N HA -0.188 4.555 4.740 0.004 0.000 0.190 148 N C 1.765 177.143 175.510 -0.220 0.000 1.017 148 N CA 1.872 54.824 53.050 -0.164 0.000 0.859 148 N CB -0.217 38.097 38.487 -0.287 0.000 1.002 148 N HN 0.319 nan 8.380 nan 0.000 0.428 149 V N 1.191 120.920 119.914 -0.307 0.000 2.307 149 V HA -0.180 3.942 4.120 0.004 0.000 0.245 149 V C 2.532 178.485 176.094 -0.235 0.000 1.045 149 V CA 1.141 63.263 62.300 -0.296 0.000 1.024 149 V CB -0.505 31.138 31.823 -0.300 0.000 0.651 149 V HN 0.238 nan 8.190 nan 0.000 0.449 150 L N -0.456 120.608 121.223 -0.264 0.000 1.970 150 L HA -0.286 4.057 4.340 0.004 0.000 0.212 150 L C 2.766 179.457 176.870 -0.299 0.000 1.071 150 L CA 1.990 56.556 54.840 -0.455 0.000 0.751 150 L CB -0.680 40.813 42.059 -0.943 0.000 0.889 150 L HN 0.343 nan 8.230 nan 0.000 0.432 151 Q N -0.877 118.850 119.800 -0.120 0.000 2.061 151 Q HA -0.217 4.126 4.340 0.004 0.000 0.204 151 Q C 2.178 178.228 176.000 0.083 0.000 0.984 151 Q CA 2.236 58.105 55.803 0.110 0.000 0.846 151 Q CB -0.430 28.390 28.738 0.136 0.000 0.902 151 Q HN 0.459 nan 8.270 nan 0.000 0.421 152 T N 0.744 115.304 114.554 0.011 0.000 2.720 152 T HA -0.212 4.140 4.350 0.004 0.000 0.268 152 T C 1.849 176.554 174.700 0.009 0.000 1.037 152 T CA 1.348 63.467 62.100 0.032 0.000 1.144 152 T CB -0.325 68.524 68.868 -0.032 0.000 0.864 152 T HN 0.443 nan 8.240 nan 0.000 0.444 153 A N 1.266 124.045 122.820 -0.069 0.000 1.873 153 A HA -0.095 4.227 4.320 0.004 0.000 0.215 153 A C 2.088 179.668 177.584 -0.007 0.000 1.186 153 A CA 1.968 53.959 52.037 -0.076 0.000 0.616 153 A CB -0.900 18.017 19.000 -0.139 0.000 0.823 153 A HN 0.501 nan 8.150 nan 0.000 0.442 154 D N -1.304 119.132 120.400 0.059 0.000 2.158 154 D HA -0.253 4.390 4.640 0.004 0.000 0.197 154 D C 1.766 178.127 176.300 0.101 0.000 0.995 154 D CA 1.684 55.756 54.000 0.121 0.000 0.846 154 D CB -0.224 40.783 40.800 0.345 0.000 0.941 154 D HN 0.605 nan 8.370 nan 0.000 0.456 155 H N 0.479 119.577 119.070 0.046 0.000 2.457 155 H HA -0.020 4.539 4.556 0.004 0.000 0.297 155 H C 1.508 176.730 175.328 -0.177 0.000 1.092 155 H CA 1.481 57.532 56.048 0.006 0.000 1.309 155 H CB 0.140 29.921 29.762 0.033 0.000 1.382 155 H HN 0.129 nan 8.280 nan 0.000 0.535 156 K N -0.194 120.064 120.400 -0.237 0.000 2.243 156 K HA 0.008 4.331 4.320 0.004 0.000 0.201 156 K C 1.873 178.320 176.600 -0.254 0.000 1.051 156 K CA 1.104 57.216 56.287 -0.292 0.000 0.970 156 K CB 0.464 32.937 32.500 -0.044 0.000 0.755 156 K HN 0.346 nan 8.250 nan 0.000 0.465 157 V N -2.160 117.596 119.914 -0.263 0.000 3.506 157 V HA 0.010 4.132 4.120 0.004 0.000 0.263 157 V C 0.732 176.620 176.094 -0.343 0.000 1.203 157 V CA 0.608 62.761 62.300 -0.245 0.000 1.133 157 V CB -0.832 30.878 31.823 -0.188 0.000 0.802 157 V HN 0.190 nan 8.190 nan 0.000 0.459 158 H N 0.006 118.957 119.070 -0.197 0.000 2.708 158 H HA 0.345 4.904 4.556 0.004 0.000 0.309 158 H C 0.036 175.292 175.328 -0.120 0.000 1.084 158 H CA -0.230 55.712 56.048 -0.176 0.000 1.165 158 H CB -0.268 29.411 29.762 -0.139 0.000 1.388 158 H HN 0.446 nan 8.280 nan 0.000 0.553 159 H N 0.393 119.478 119.070 0.025 0.000 2.483 159 H HA 0.188 4.746 4.556 0.004 0.000 0.338 159 H C 0.679 176.028 175.328 0.036 0.000 1.152 159 H CA -0.631 55.427 56.048 0.016 0.000 1.264 159 H CB 1.238 30.982 29.762 -0.031 0.000 1.510 159 H HN 0.294 nan 8.280 nan 0.000 0.530 160 T N -1.192 113.477 114.554 0.192 0.000 2.847 160 T HA 0.096 4.449 4.350 0.004 0.000 0.279 160 T C 1.423 176.204 174.700 0.135 0.000 0.984 160 T CA -0.681 61.509 62.100 0.150 0.000 0.988 160 T CB 0.862 69.804 68.868 0.124 0.000 1.040 160 T HN 0.400 nan 8.240 nan 0.000 0.528 161 F N 0.047 120.012 119.950 0.024 0.000 2.126 161 F HA 0.009 4.538 4.527 0.004 0.000 0.299 161 F C 2.063 177.857 175.800 -0.011 0.000 1.096 161 F CA 1.258 59.261 58.000 0.005 0.000 1.255 161 F CB -0.329 38.672 39.000 0.001 0.000 0.997 161 F HN 0.509 nan 8.300 nan 0.000 0.479 162 I N -0.391 120.254 120.570 0.124 0.000 2.286 162 I HA -0.229 3.944 4.170 0.004 0.000 0.245 162 I C 2.216 178.300 176.117 -0.055 0.000 1.104 162 I CA 1.211 62.531 61.300 0.033 0.000 1.397 162 I CB -0.476 37.563 38.000 0.065 0.000 1.072 162 I HN 0.166 nan 8.210 nan 0.000 0.417 163 E N 0.998 121.167 120.200 -0.051 0.000 2.085 163 E HA -0.255 4.098 4.350 0.004 0.000 0.194 163 E C 2.260 178.710 176.600 -0.250 0.000 0.994 163 E CA 1.503 57.828 56.400 -0.125 0.000 0.801 163 E CB -0.154 29.488 29.700 -0.098 0.000 0.743 163 E HN 0.503 nan 8.360 nan 0.000 0.453 164 A N 0.819 123.483 122.820 -0.260 0.000 1.930 164 A HA -0.099 4.224 4.320 0.004 0.000 0.217 164 A C 2.476 179.908 177.584 -0.253 0.000 1.175 164 A CA 0.881 52.747 52.037 -0.286 0.000 0.627 164 A CB -0.432 18.428 19.000 -0.234 0.000 0.815 164 A HN 0.099 nan 8.150 nan 0.000 0.443 165 V N -0.846 118.903 119.914 -0.275 0.000 2.307 165 V HA -0.303 3.820 4.120 0.004 0.000 0.245 165 V C 2.622 178.627 176.094 -0.148 0.000 1.045 165 V CA 2.130 64.296 62.300 -0.224 0.000 1.024 165 V CB -0.941 30.762 31.823 -0.199 0.000 0.651 165 V HN 0.703 nan 8.190 nan 0.000 0.449 166 C N -0.437 118.785 119.300 -0.131 0.000 2.435 166 C HA -0.039 4.424 4.460 0.004 0.000 0.279 166 C C 2.579 177.482 174.990 -0.146 0.000 1.321 166 C CA 0.505 59.452 59.018 -0.119 0.000 1.752 166 C CB -1.082 26.605 27.740 -0.089 0.000 1.959 166 C HN 0.506 nan 8.230 nan 0.000 0.500 167 L N 0.618 121.766 121.223 -0.125 0.000 2.217 167 L HA 0.007 4.350 4.340 0.004 0.000 0.211 167 L C 2.667 179.521 176.870 -0.026 0.000 1.107 167 L CA 1.497 56.307 54.840 -0.049 0.000 0.783 167 L CB -0.862 41.183 42.059 -0.024 0.000 0.919 167 L HN 0.513 nan 8.230 nan 0.000 0.442 168 G N 0.021 108.776 108.800 -0.075 0.000 2.426 168 G HA2 -0.111 3.852 3.960 0.004 0.000 0.214 168 G HA3 -0.111 3.852 3.960 0.004 0.000 0.214 168 G C 1.587 176.431 174.900 -0.093 0.000 1.156 168 G CA 0.087 45.149 45.100 -0.063 0.000 0.802 168 G HN 0.186 nan 8.290 nan 0.000 0.534 169 I N 0.427 120.926 120.570 -0.118 0.000 2.163 169 I HA -0.192 3.980 4.170 0.004 0.000 0.243 169 I C 2.697 178.701 176.117 -0.188 0.000 1.085 169 I CA 0.939 62.161 61.300 -0.130 0.000 1.347 169 I CB -0.162 37.764 38.000 -0.123 0.000 1.044 169 I HN 0.121 nan 8.210 nan 0.000 0.408 170 L N 0.116 121.160 121.223 -0.297 0.000 2.093 170 L HA -0.184 4.158 4.340 0.004 0.000 0.208 170 L C 2.765 179.426 176.870 -0.348 0.000 1.085 170 L CA 1.212 55.708 54.840 -0.573 0.000 0.755 170 L CB -0.617 40.665 42.059 -1.296 0.000 0.904 170 L HN 0.247 nan 8.230 nan 0.000 0.435 171 A N 0.139 122.898 122.820 -0.103 0.000 1.845 171 A HA -0.245 4.078 4.320 0.004 0.000 0.215 171 A C 2.082 179.483 177.584 -0.305 0.000 1.195 171 A CA 2.096 54.043 52.037 -0.150 0.000 0.616 171 A CB -0.729 18.219 19.000 -0.088 0.000 0.832 171 A HN 0.387 nan 8.150 nan 0.000 0.443 172 N N -0.089 118.513 118.700 -0.164 0.000 2.289 172 N HA -0.066 4.677 4.740 0.004 0.000 0.184 172 N C 1.578 177.023 175.510 -0.109 0.000 1.016 172 N CA 0.665 53.647 53.050 -0.114 0.000 0.872 172 N CB -0.371 38.065 38.487 -0.085 0.000 0.973 172 N HN 0.434 nan 8.380 nan 0.000 0.433 173 L N -0.080 121.076 121.223 -0.112 0.000 1.971 173 L HA -0.228 4.114 4.340 0.004 0.000 0.215 173 L C 1.956 178.798 176.870 -0.046 0.000 1.072 173 L CA 1.367 56.157 54.840 -0.083 0.000 0.758 173 L CB -0.442 41.555 42.059 -0.103 0.000 0.889 173 L HN 0.292 nan 8.230 nan 0.000 0.433 174 M N -1.240 118.343 119.600 -0.030 0.000 2.200 174 M HA -0.106 4.377 4.480 0.004 0.000 0.265 174 M C 2.278 178.584 176.300 0.010 0.000 1.066 174 M CA 1.091 56.419 55.300 0.047 0.000 1.127 174 M CB -1.098 31.617 32.600 0.192 0.000 1.379 174 M HN 0.101 nan 8.290 nan 0.000 0.420 175 V N -0.143 119.713 119.914 -0.097 0.000 2.343 175 V HA -0.279 3.844 4.120 0.004 0.000 0.247 175 V C 2.584 178.661 176.094 -0.030 0.000 1.051 175 V CA 1.591 63.839 62.300 -0.088 0.000 1.036 175 V CB -1.073 30.647 31.823 -0.173 0.000 0.654 175 V HN 0.480 nan 8.190 nan 0.000 0.451 176 C N -0.196 119.088 119.300 -0.025 0.000 2.446 176 C HA -0.051 4.411 4.460 0.004 0.000 0.277 176 C C 2.654 177.682 174.990 0.063 0.000 1.275 176 C CA 0.590 59.612 59.018 0.007 0.000 1.727 176 C CB -1.082 26.641 27.740 -0.029 0.000 2.010 176 C HN 0.519 nan 8.230 nan 0.000 0.486 177 L N 1.237 122.494 121.223 0.057 0.000 2.046 177 L HA -0.152 4.190 4.340 0.004 0.000 0.208 177 L C 2.922 179.880 176.870 0.147 0.000 1.077 177 L CA 1.603 56.522 54.840 0.131 0.000 0.747 177 L CB -0.964 41.153 42.059 0.096 0.000 0.896 177 L HN 0.340 nan 8.230 nan 0.000 0.432 178 A N -0.034 122.832 122.820 0.077 0.000 1.865 178 A HA -0.173 4.150 4.320 0.004 0.000 0.217 178 A C 2.385 179.963 177.584 -0.009 0.000 1.191 178 A CA 1.997 54.058 52.037 0.039 0.000 0.623 178 A CB -0.963 18.052 19.000 0.024 0.000 0.826 178 A HN 0.158 nan 8.150 nan 0.000 0.444 179 V N -1.199 118.694 119.914 -0.034 0.000 2.295 179 V HA -0.280 3.842 4.120 0.004 0.000 0.246 179 V C 2.157 178.062 176.094 -0.316 0.000 1.049 179 V CA 1.896 64.092 62.300 -0.173 0.000 1.024 179 V CB -0.890 30.864 31.823 -0.116 0.000 0.648 179 V HN 0.795 nan 8.190 nan 0.000 0.447 180 W N 0.071 121.214 121.300 -0.262 0.000 2.285 180 W HA -0.355 4.307 4.660 0.004 0.000 0.333 180 W C 2.556 179.007 176.519 -0.114 0.000 1.290 180 W CA 2.314 59.588 57.345 -0.120 0.000 1.234 180 W CB -0.388 29.084 29.460 0.019 0.000 1.154 180 W HN 0.207 nan 8.180 nan 0.000 0.463 181 M N 0.531 120.137 119.600 0.011 0.000 2.337 181 M HA -0.243 4.239 4.480 0.004 0.000 0.261 181 M C 2.374 178.593 176.300 -0.135 0.000 1.067 181 M CA 1.924 57.169 55.300 -0.090 0.000 1.074 181 M CB -0.557 32.056 32.600 0.021 0.000 1.395 181 M HN 0.042 nan 8.290 nan 0.000 0.431 182 S N -0.134 115.451 115.700 -0.191 0.000 2.383 182 S HA -0.158 4.315 4.470 0.004 0.000 0.227 182 S C 1.665 176.182 174.600 -0.139 0.000 1.026 182 S CA 1.070 59.161 58.200 -0.180 0.000 0.981 182 S CB -0.284 62.776 63.200 -0.233 0.000 0.818 182 S HN 0.489 nan 8.310 nan 0.000 0.472 183 Y N 2.163 122.395 120.300 -0.113 0.000 2.403 183 Y HA 0.074 4.627 4.550 0.004 0.000 0.291 183 Y C 2.765 178.564 175.900 -0.169 0.000 1.143 183 Y CA 0.748 58.758 58.100 -0.150 0.000 1.257 183 Y CB -0.879 37.440 38.460 -0.236 0.000 0.984 183 Y HN 0.261 nan 8.280 nan 0.000 0.550 184 S N -0.715 114.948 115.700 -0.063 0.000 2.603 184 S HA 0.144 4.616 4.470 0.004 0.000 0.220 184 S C 1.227 175.804 174.600 -0.039 0.000 0.967 184 S CA 0.333 58.484 58.200 -0.081 0.000 0.920 184 S CB -0.394 62.731 63.200 -0.124 0.000 0.773 184 S HN 0.392 nan 8.310 nan 0.000 0.529 185 G N 1.367 110.156 108.800 -0.018 0.000 2.338 185 G HA2 0.360 4.323 3.960 0.004 0.000 0.298 185 G HA3 0.360 4.323 3.960 0.004 0.000 0.298 185 G C 0.660 175.559 174.900 -0.001 0.000 1.140 185 G CA -0.667 44.428 45.100 -0.008 0.000 0.860 185 G HN 0.111 nan 8.290 nan 0.000 0.470 186 R N 1.744 122.241 120.500 -0.005 0.000 2.082 186 R HA -0.006 4.337 4.340 0.004 0.000 0.218 186 R C 1.828 178.127 176.300 -0.002 0.000 1.171 186 R CA 0.996 57.093 56.100 -0.005 0.000 0.914 186 R CB -1.358 28.936 30.300 -0.010 0.000 0.806 186 R HN 0.625 nan 8.270 nan 0.000 0.453 187 S N 1.242 116.938 115.700 -0.007 0.000 2.587 187 S HA 0.006 4.479 4.470 0.004 0.000 0.260 187 S C 1.339 175.939 174.600 0.000 0.000 1.353 187 S CA -0.575 57.620 58.200 -0.008 0.000 0.995 187 S CB 0.576 63.764 63.200 -0.020 0.000 0.912 187 S HN 0.301 nan 8.310 nan 0.000 0.568 188 L N 0.477 121.701 121.223 0.001 0.000 2.093 188 L HA 0.046 4.389 4.340 0.004 0.000 0.208 188 L C 2.366 179.250 176.870 0.023 0.000 1.085 188 L CA 1.795 56.641 54.840 0.011 0.000 0.755 188 L CB -1.230 40.833 42.059 0.007 0.000 0.904 188 L HN 0.838 nan 8.230 nan 0.000 0.435 189 M N -0.137 119.464 119.600 0.002 0.000 2.089 189 M HA -0.276 4.206 4.480 0.004 0.000 0.257 189 M C 1.695 178.018 176.300 0.039 0.000 1.071 189 M CA 2.088 57.383 55.300 -0.009 0.000 1.096 189 M CB -0.598 31.946 32.600 -0.094 0.000 1.330 189 M HN 0.324 nan 8.290 nan 0.000 0.403 190 D N -0.387 120.024 120.400 0.018 0.000 2.078 190 D HA -0.137 4.506 4.640 0.004 0.000 0.193 190 D C 1.894 178.219 176.300 0.041 0.000 0.990 190 D CA 1.551 55.568 54.000 0.030 0.000 0.827 190 D CB -0.311 40.494 40.800 0.007 0.000 0.975 190 D HN 0.404 nan 8.370 nan 0.000 0.451 191 K N 0.495 120.910 120.400 0.026 0.000 2.211 191 K HA -0.064 4.258 4.320 0.004 0.000 0.204 191 K C 1.873 178.483 176.600 0.018 0.000 1.047 191 K CA 1.261 57.555 56.287 0.011 0.000 0.935 191 K CB 0.001 32.508 32.500 0.011 0.000 0.728 191 K HN 0.079 nan 8.250 nan 0.000 0.452 192 A N 0.798 123.652 122.820 0.057 0.000 1.896 192 A HA 0.065 4.388 4.320 0.004 0.000 0.213 192 A C 1.810 179.451 177.584 0.094 0.000 1.306 192 A CA 0.248 52.324 52.037 0.065 0.000 0.626 192 A CB -0.829 18.227 19.000 0.093 0.000 0.994 192 A HN 0.187 nan 8.150 nan 0.000 0.475 193 F N -0.389 119.549 119.950 -0.022 0.000 2.411 193 F HA -0.158 4.372 4.527 0.004 0.000 0.299 193 F C 1.814 177.609 175.800 -0.008 0.000 1.077 193 F CA 1.043 59.036 58.000 -0.013 0.000 1.439 193 F CB 0.065 39.059 39.000 -0.009 0.000 1.085 193 F HN 0.269 nan 8.300 nan 0.000 0.564 194 I N -0.656 119.986 120.570 0.121 0.000 3.059 194 I HA -0.128 4.045 4.170 0.004 0.000 0.270 194 I C 1.731 177.863 176.117 0.026 0.000 1.238 194 I CA 1.193 62.534 61.300 0.070 0.000 1.478 194 I CB -0.203 37.826 38.000 0.048 0.000 1.097 194 I HN 0.052 nan 8.210 nan 0.000 0.455 195 M N -1.693 117.905 119.600 -0.003 0.000 2.510 195 M HA -0.008 4.474 4.480 0.004 0.000 0.256 195 M C 1.958 178.243 176.300 -0.024 0.000 1.132 195 M CA 0.392 55.684 55.300 -0.013 0.000 1.105 195 M CB 0.137 32.717 32.600 -0.033 0.000 1.375 195 M HN 0.024 nan 8.290 nan 0.000 0.477 196 V N 0.819 120.686 119.914 -0.079 0.000 2.233 196 V HA -0.297 3.825 4.120 0.004 0.000 0.247 196 V C 2.294 178.356 176.094 -0.053 0.000 1.050 196 V CA 1.686 63.916 62.300 -0.117 0.000 1.010 196 V CB -0.644 31.017 31.823 -0.271 0.000 0.637 196 V HN 0.335 nan 8.190 nan 0.000 0.444 197 L N 0.062 121.266 121.223 -0.031 0.000 1.989 197 L HA -0.107 4.236 4.340 0.004 0.000 0.211 197 L C 0.158 177.053 176.870 0.041 0.000 1.071 197 L CA 2.552 57.395 54.840 0.003 0.000 0.749 197 L CB -2.219 39.853 42.059 0.021 0.000 0.890 197 L HN 0.306 nan 8.230 nan 0.000 0.431 198 P HA -0.122 nan 4.420 nan 0.000 0.218 198 P C 2.046 179.449 177.300 0.172 0.000 1.148 198 P CA 1.109 64.275 63.100 0.110 0.000 0.822 198 P CB 0.098 31.855 31.700 0.095 0.000 0.784 199 V N 0.062 120.068 119.914 0.153 0.000 2.302 199 V HA -0.135 3.988 4.120 0.004 0.000 0.243 199 V C 2.499 178.661 176.094 0.113 0.000 1.036 199 V CA 1.980 64.440 62.300 0.266 0.000 1.020 199 V CB -1.682 30.256 31.823 0.192 0.000 0.657 199 V HN 0.062 nan 8.190 nan 0.000 0.453 200 A N -0.045 122.778 122.820 0.004 0.000 1.948 200 A HA -0.300 4.023 4.320 0.004 0.000 0.220 200 A C 2.261 179.767 177.584 -0.130 0.000 1.177 200 A CA 2.401 54.381 52.037 -0.095 0.000 0.636 200 A CB -0.617 18.338 19.000 -0.075 0.000 0.815 200 A HN 0.451 nan 8.150 nan 0.000 0.449 201 M N -0.398 119.185 119.600 -0.029 0.000 2.108 201 M HA -0.144 4.338 4.480 0.004 0.000 0.261 201 M C 2.028 178.284 176.300 -0.073 0.000 1.066 201 M CA 2.322 57.613 55.300 -0.016 0.000 1.107 201 M CB -0.756 31.898 32.600 0.089 0.000 1.356 201 M HN 0.621 nan 8.290 nan 0.000 0.406 202 F N -0.269 119.653 119.950 -0.047 0.000 2.558 202 F HA 0.045 4.574 4.527 0.004 0.000 0.298 202 F C 1.473 177.099 175.800 -0.290 0.000 1.119 202 F CA 0.648 58.609 58.000 -0.065 0.000 1.451 202 F CB -0.807 38.348 39.000 0.259 0.000 1.091 202 F HN -0.063 nan 8.300 nan 0.000 0.563 203 V N 0.530 119.823 119.914 -1.034 0.000 2.575 203 V HA 0.083 4.205 4.120 0.004 0.000 0.242 203 V C 2.745 178.456 176.094 -0.639 0.000 1.045 203 V CA 1.273 62.891 62.300 -1.136 0.000 1.065 203 V CB -0.521 30.519 31.823 -1.305 0.000 0.717 203 V HN 0.445 nan 8.190 nan 0.000 0.467 204 A N -0.696 121.865 122.820 -0.432 0.000 1.969 204 A HA -0.162 4.161 4.320 0.004 0.000 0.218 204 A C 2.393 179.802 177.584 -0.290 0.000 1.169 204 A CA 2.104 53.959 52.037 -0.304 0.000 0.635 204 A CB -0.449 18.405 19.000 -0.244 0.000 0.810 204 A HN 0.481 nan 8.150 nan 0.000 0.445 205 S N -1.558 113.893 115.700 -0.416 0.000 2.436 205 S HA 0.285 4.757 4.470 0.004 0.000 0.228 205 S C 1.377 175.698 174.600 -0.465 0.000 1.014 205 S CA 0.869 58.759 58.200 -0.517 0.000 0.950 205 S CB -0.221 62.327 63.200 -1.087 0.000 0.784 205 S HN 1.673 nan 8.310 nan 0.000 0.504 206 G N 1.744 110.277 108.800 -0.445 0.000 2.256 206 G HA2 -0.227 3.735 3.960 0.004 0.000 0.272 206 G HA3 -0.227 3.735 3.960 0.004 0.000 0.272 206 G C -0.154 174.766 174.900 0.033 0.000 1.076 206 G CA -0.336 44.669 45.100 -0.158 0.000 0.882 206 G HN 0.293 nan 8.290 nan 0.000 0.497 207 F N 0.093 120.156 119.950 0.187 0.000 2.444 207 F HA 0.457 4.986 4.527 0.004 0.000 0.331 207 F C 1.033 177.018 175.800 0.309 0.000 1.167 207 F CA -1.232 56.916 58.000 0.248 0.000 1.262 207 F CB 0.583 39.773 39.000 0.317 0.000 1.196 207 F HN 0.054 nan 8.300 nan 0.000 0.583 208 E N 1.080 121.517 120.200 0.395 0.000 2.115 208 E HA 0.075 4.427 4.350 0.004 0.000 0.282 208 E C -0.660 176.110 176.600 0.284 0.000 0.987 208 E CA -0.191 56.389 56.400 0.299 0.000 0.797 208 E CB 0.741 30.530 29.700 0.149 0.000 1.086 208 E HN 0.472 nan 8.360 nan 0.000 0.397 209 H N 2.481 121.724 119.070 0.288 0.000 2.541 209 H HA 0.095 4.653 4.556 0.004 0.000 0.316 209 H C 0.977 176.427 175.328 0.204 0.000 1.043 209 H CA -0.116 56.045 56.048 0.189 0.000 1.232 209 H CB 1.051 30.925 29.762 0.187 0.000 1.406 209 H HN 0.443 nan 8.280 nan 0.000 0.469 210 S N 4.970 120.525 115.700 -0.241 0.000 2.374 210 S HA -0.159 4.313 4.470 0.004 0.000 0.227 210 S C 1.936 176.539 174.600 0.005 0.000 1.037 210 S CA 0.877 59.026 58.200 -0.086 0.000 1.024 210 S CB -0.018 63.116 63.200 -0.109 0.000 0.861 210 S HN 0.597 nan 8.310 nan 0.000 0.456 211 I N 2.746 123.315 120.570 -0.001 0.000 2.353 211 I HA 0.006 4.178 4.170 0.004 0.000 0.248 211 I C 3.041 179.370 176.117 0.353 0.000 1.119 211 I CA 1.012 62.403 61.300 0.152 0.000 1.417 211 I CB -2.000 36.121 38.000 0.201 0.000 1.078 211 I HN 0.409 nan 8.210 nan 0.000 0.421 212 A N 1.531 124.708 122.820 0.596 0.000 1.877 212 A HA -0.221 4.102 4.320 0.004 0.000 0.216 212 A C 2.028 180.023 177.584 0.685 0.000 1.186 212 A CA 1.894 54.327 52.037 0.661 0.000 0.620 212 A CB -0.779 18.628 19.000 0.678 0.000 0.822 212 A HN 0.400 nan 8.150 nan 0.000 0.443 213 N N -0.244 118.781 118.700 0.542 0.000 2.272 213 N HA -0.116 4.626 4.740 0.004 0.000 0.185 213 N C 1.543 177.259 175.510 0.343 0.000 1.014 213 N CA 1.377 54.669 53.050 0.403 0.000 0.870 213 N CB -0.511 38.194 38.487 0.363 0.000 0.975 213 N HN 0.561 nan 8.380 nan 0.000 0.433 214 M N -1.114 118.685 119.600 0.332 0.000 2.358 214 M HA -0.119 4.364 4.480 0.004 0.000 0.264 214 M C 1.547 177.935 176.300 0.146 0.000 1.064 214 M CA 1.142 56.589 55.300 0.245 0.000 1.093 214 M CB -0.139 32.549 32.600 0.147 0.000 1.401 214 M HN 0.144 nan 8.290 nan 0.000 0.440 215 F N 0.105 120.111 119.950 0.094 0.000 2.315 215 F HA -0.047 4.482 4.527 0.004 0.000 0.284 215 F C 2.171 177.952 175.800 -0.032 0.000 1.049 215 F CA 0.593 58.636 58.000 0.072 0.000 1.323 215 F CB -0.199 38.930 39.000 0.215 0.000 1.113 215 F HN -0.035 nan 8.300 nan 0.000 0.544 216 M N 1.508 121.142 119.600 0.055 0.000 2.065 216 M HA -0.165 4.318 4.480 0.004 0.000 0.259 216 M C 1.900 177.971 176.300 -0.382 0.000 1.071 216 M CA 2.014 57.132 55.300 -0.304 0.000 1.109 216 M CB -1.077 31.132 32.600 -0.651 0.000 1.313 216 M HN 0.333 nan 8.290 nan 0.000 0.408 217 I N -0.325 120.064 120.570 -0.302 0.000 2.163 217 I HA -0.194 3.978 4.170 0.004 0.000 0.240 217 I C -0.596 175.220 176.117 -0.501 0.000 1.081 217 I CA 1.204 62.297 61.300 -0.344 0.000 1.353 217 I CB -1.902 35.973 38.000 -0.208 0.000 1.054 217 I HN 0.221 nan 8.210 nan 0.000 0.407 218 P HA -0.220 nan 4.420 nan 0.000 0.216 218 P C 1.778 178.802 177.300 -0.460 0.000 1.153 218 P CA 1.517 64.275 63.100 -0.570 0.000 0.858 218 P CB -0.029 31.355 31.700 -0.526 0.000 0.789 219 M N -0.474 118.799 119.600 -0.545 0.000 2.117 219 M HA -0.034 4.448 4.480 0.004 0.000 0.262 219 M C 1.969 178.059 176.300 -0.351 0.000 1.065 219 M CA 2.087 57.082 55.300 -0.507 0.000 1.114 219 M CB -1.565 30.593 32.600 -0.737 0.000 1.361 219 M HN -0.113 nan 8.290 nan 0.000 0.408 220 G N -0.017 108.587 108.800 -0.327 0.000 2.418 220 G HA2 -0.191 3.771 3.960 0.004 0.000 0.217 220 G HA3 -0.191 3.771 3.960 0.004 0.000 0.217 220 G C 1.591 176.373 174.900 -0.197 0.000 1.158 220 G CA 1.161 46.112 45.100 -0.248 0.000 0.771 220 G HN 0.528 nan 8.290 nan 0.000 0.545 221 I N 0.229 120.677 120.570 -0.203 0.000 2.163 221 I HA -0.194 3.978 4.170 0.004 0.000 0.243 221 I C 2.817 178.853 176.117 -0.134 0.000 1.085 221 I CA 0.697 61.916 61.300 -0.136 0.000 1.347 221 I CB -0.319 37.585 38.000 -0.160 0.000 1.044 221 I HN 0.044 nan 8.210 nan 0.000 0.408 222 V N 1.187 120.941 119.914 -0.267 0.000 2.255 222 V HA -0.315 3.807 4.120 0.004 0.000 0.247 222 V C 2.307 178.118 176.094 -0.472 0.000 1.051 222 V CA 2.036 64.077 62.300 -0.431 0.000 1.018 222 V CB -0.365 31.031 31.823 -0.711 0.000 0.641 222 V HN 0.311 nan 8.190 nan 0.000 0.445 223 I N -0.522 119.796 120.570 -0.420 0.000 2.127 223 I HA -0.262 3.911 4.170 0.004 0.000 0.241 223 I C 2.793 178.832 176.117 -0.130 0.000 1.075 223 I CA 1.692 62.785 61.300 -0.345 0.000 1.334 223 I CB -0.549 37.293 38.000 -0.264 0.000 1.040 223 I HN 0.226 nan 8.210 nan 0.000 0.405 224 R N 0.929 121.436 120.500 0.011 0.000 2.139 224 R HA -0.221 4.122 4.340 0.004 0.000 0.243 224 R C 1.082 177.559 176.300 0.296 0.000 1.145 224 R CA 1.982 58.271 56.100 0.315 0.000 0.976 224 R CB -0.465 29.964 30.300 0.215 0.000 0.866 224 R HN 0.380 nan 8.270 nan 0.000 0.449 225 D N -1.892 118.559 120.400 0.085 0.000 2.367 225 D HA 0.078 4.721 4.640 0.004 0.000 0.207 225 D C 0.532 176.539 176.300 -0.488 0.000 1.034 225 D CA 0.511 54.420 54.000 -0.152 0.000 0.861 225 D CB 0.284 40.969 40.800 -0.191 0.000 0.943 225 D HN 0.217 nan 8.370 nan 0.000 0.515 226 F N -0.002 119.870 119.950 -0.130 0.000 2.835 226 F HA 0.360 4.890 4.527 0.004 0.000 0.341 226 F C 0.909 176.768 175.800 0.099 0.000 0.940 226 F CA -0.517 57.412 58.000 -0.119 0.000 1.125 226 F CB 0.055 38.769 39.000 -0.478 0.000 0.974 226 F HN -0.255 nan 8.300 nan 0.000 0.601 227 A N 2.080 125.011 122.820 0.185 0.000 2.583 227 A HA 0.231 4.554 4.320 0.004 0.000 0.249 227 A C 0.810 178.615 177.584 0.367 0.000 1.035 227 A CA 0.340 52.464 52.037 0.145 0.000 0.777 227 A CB -0.589 18.142 19.000 -0.449 0.000 0.942 227 A HN 0.388 nan 8.150 nan 0.000 0.516 228 S N 3.271 119.229 115.700 0.429 0.000 2.563 228 S HA 0.171 4.644 4.470 0.004 0.000 0.284 228 S C -1.804 173.065 174.600 0.447 0.000 1.331 228 S CA -0.346 58.083 58.200 0.381 0.000 1.047 228 S CB 0.153 63.533 63.200 0.300 0.000 0.859 228 S HN 0.531 nan 8.310 nan 0.000 0.514 229 P HA -0.148 nan 4.420 nan 0.000 0.219 229 P C 1.449 178.976 177.300 0.378 0.000 1.146 229 P CA 1.129 64.552 63.100 0.539 0.000 0.808 229 P CB -0.034 31.857 31.700 0.318 0.000 0.779 230 E N -0.766 119.588 120.200 0.256 0.000 2.150 230 E HA -0.199 4.153 4.350 0.004 0.000 0.193 230 E C 1.956 178.628 176.600 0.122 0.000 0.985 230 E CA 0.911 57.406 56.400 0.158 0.000 0.814 230 E CB -1.442 28.324 29.700 0.109 0.000 0.752 230 E HN 0.304 nan 8.360 nan 0.000 0.466 231 F N 1.211 121.163 119.950 0.003 0.000 2.102 231 F HA -0.140 4.389 4.527 0.004 0.000 0.298 231 F C 1.896 177.653 175.800 -0.072 0.000 1.105 231 F CA 1.479 59.399 58.000 -0.133 0.000 1.239 231 F CB -0.659 38.221 39.000 -0.201 0.000 0.991 231 F HN -0.083 nan 8.300 nan 0.000 0.474 232 W N 0.594 121.886 121.300 -0.013 0.000 2.364 232 W HA -0.176 4.486 4.660 0.004 0.000 0.281 232 W C 2.547 178.979 176.519 -0.145 0.000 1.219 232 W CA 1.359 58.632 57.345 -0.119 0.000 1.220 232 W CB -0.879 28.658 29.460 0.128 0.000 1.127 232 W HN -0.034 nan 8.180 nan 0.000 0.556 233 T N -0.001 114.621 114.554 0.112 0.000 2.668 233 T HA -0.127 4.225 4.350 0.004 0.000 0.258 233 T C 2.096 176.771 174.700 -0.041 0.000 1.051 233 T CA 1.845 63.973 62.100 0.048 0.000 1.155 233 T CB -0.816 68.086 68.868 0.057 0.000 0.864 233 T HN 0.140 nan 8.240 nan 0.000 0.413 234 A N 1.345 124.109 122.820 -0.094 0.000 1.958 234 A HA -0.132 4.191 4.320 0.004 0.000 0.221 234 A C 2.544 180.041 177.584 -0.145 0.000 1.178 234 A CA 2.274 54.245 52.037 -0.110 0.000 0.642 234 A CB -1.061 17.872 19.000 -0.111 0.000 0.816 234 A HN 0.551 nan 8.150 nan 0.000 0.453 235 V N -3.644 116.102 119.914 -0.281 0.000 3.052 235 V HA 0.460 4.582 4.120 0.004 0.000 0.254 235 V C 1.363 177.421 176.094 -0.060 0.000 1.100 235 V CA 0.842 63.011 62.300 -0.218 0.000 1.112 235 V CB -1.203 30.361 31.823 -0.431 0.000 0.738 235 V HN 1.833 nan 8.190 nan 0.000 0.469 236 G N 0.022 108.806 108.800 -0.027 0.000 2.368 236 G HA2 -0.123 3.840 3.960 0.004 0.000 0.290 236 G HA3 -0.123 3.840 3.960 0.004 0.000 0.290 236 G C -0.084 174.866 174.900 0.083 0.000 1.098 236 G CA 0.660 45.780 45.100 0.033 0.000 1.073 236 G HN 1.236 nan 8.290 nan 0.000 0.511 237 S N -1.322 114.483 115.700 0.175 0.000 2.800 237 S HA 1.025 5.497 4.470 0.004 0.000 0.293 237 S C -0.572 174.131 174.600 0.173 0.000 1.209 237 S CA 0.524 58.843 58.200 0.198 0.000 0.884 237 S CB 1.403 64.826 63.200 0.371 0.000 1.244 237 S HN 2.176 nan 8.310 nan 0.000 0.540 238 A N 0.939 123.682 122.820 -0.128 0.000 2.574 238 A HA 0.751 5.074 4.320 0.004 0.000 0.297 238 A C -2.691 174.314 177.584 -0.965 0.000 1.062 238 A CA -1.266 50.366 52.037 -0.675 0.000 0.686 238 A CB 0.890 19.655 19.000 -0.391 0.000 1.285 238 A HN 0.431 nan 8.150 nan 0.000 0.403 239 P HA -0.212 nan 4.420 nan 0.000 0.216 239 P C 0.868 178.032 177.300 -0.228 0.000 1.157 239 P CA 1.965 64.714 63.100 -0.585 0.000 0.880 239 P CB 0.248 31.690 31.700 -0.429 0.000 0.791 240 E N -1.042 118.983 120.200 -0.291 0.000 2.209 240 E HA -0.166 4.186 4.350 0.004 0.000 0.196 240 E C 1.846 178.326 176.600 -0.200 0.000 0.993 240 E CA 0.872 57.156 56.400 -0.193 0.000 0.819 240 E CB -0.912 28.679 29.700 -0.183 0.000 0.745 240 E HN 0.365 nan 8.360 nan 0.000 0.477 241 N N -0.052 118.450 118.700 -0.329 0.000 2.104 241 N HA -0.130 4.613 4.740 0.004 0.000 0.190 241 N C 0.128 175.377 175.510 -0.435 0.000 1.024 241 N CA 0.888 53.658 53.050 -0.466 0.000 0.853 241 N CB -0.125 37.915 38.487 -0.746 0.000 1.008 241 N HN 0.201 nan 8.380 nan 0.000 0.424 242 F N 1.372 121.373 119.950 0.086 0.000 2.871 242 F HA 0.182 4.711 4.527 0.004 0.000 0.317 242 F C 1.797 177.655 175.800 0.096 0.000 1.193 242 F CA -0.612 57.474 58.000 0.143 0.000 1.311 242 F CB -0.425 38.695 39.000 0.200 0.000 1.380 242 F HN -0.047 nan 8.300 nan 0.000 0.557 243 S N -1.140 114.634 115.700 0.124 0.000 2.387 243 S HA -0.263 4.210 4.470 0.004 0.000 0.230 243 S C 1.645 176.222 174.600 -0.038 0.000 1.035 243 S CA 1.430 59.621 58.200 -0.015 0.000 1.014 243 S CB -0.582 62.535 63.200 -0.137 0.000 0.836 243 S HN 0.531 nan 8.310 nan 0.000 0.466 244 H N 0.983 120.134 119.070 0.134 0.000 2.547 244 H HA 0.278 4.836 4.556 0.004 0.000 0.266 244 H C 0.372 175.727 175.328 0.045 0.000 0.988 244 H CA 0.262 56.355 56.048 0.073 0.000 1.147 244 H CB -0.135 29.632 29.762 0.010 0.000 1.365 244 H HN 0.398 nan 8.280 nan 0.000 0.589 245 L N 3.205 124.525 121.223 0.161 0.000 2.416 245 L HA 0.035 4.378 4.340 0.004 0.000 0.243 245 L C 0.302 177.212 176.870 0.067 0.000 1.373 245 L CA 0.031 54.934 54.840 0.104 0.000 1.227 245 L CB -0.784 41.340 42.059 0.107 0.000 1.428 245 L HN 0.127 nan 8.230 nan 0.000 0.425 246 T N -4.320 110.283 114.554 0.081 0.000 2.887 246 T HA 0.290 4.642 4.350 0.004 0.000 0.288 246 T C 1.107 175.874 174.700 0.113 0.000 1.021 246 T CA -0.774 61.369 62.100 0.071 0.000 1.000 246 T CB 2.654 71.558 68.868 0.060 0.000 1.034 246 T HN -0.133 nan 8.240 nan 0.000 0.467 247 V N 1.491 121.468 119.914 0.104 0.000 2.278 247 V HA -0.198 3.924 4.120 0.004 0.000 0.251 247 V C 2.557 178.780 176.094 0.215 0.000 1.062 247 V CA 2.254 64.665 62.300 0.183 0.000 1.038 247 V CB -0.713 31.191 31.823 0.135 0.000 0.646 247 V HN 0.913 nan 8.190 nan 0.000 0.447 248 M N -0.178 119.500 119.600 0.129 0.000 2.229 248 M HA -0.097 4.385 4.480 0.004 0.000 0.264 248 M C 1.726 178.082 176.300 0.094 0.000 1.063 248 M CA 1.572 56.930 55.300 0.096 0.000 1.114 248 M CB -1.054 31.587 32.600 0.068 0.000 1.387 248 M HN 0.344 nan 8.290 nan 0.000 0.420 249 N N -0.516 118.256 118.700 0.119 0.000 2.084 249 N HA -0.162 4.581 4.740 0.004 0.000 0.190 249 N C 1.514 177.098 175.510 0.124 0.000 1.030 249 N CA 1.489 54.611 53.050 0.120 0.000 0.849 249 N CB -0.623 37.948 38.487 0.140 0.000 1.012 249 N HN 0.450 nan 8.380 nan 0.000 0.423 250 F N 1.306 121.268 119.950 0.021 0.000 2.095 250 F HA -0.082 4.448 4.527 0.004 0.000 0.298 250 F C 1.960 177.778 175.800 0.030 0.000 1.104 250 F CA 1.315 59.322 58.000 0.011 0.000 1.232 250 F CB -0.506 38.494 39.000 -0.000 0.000 0.987 250 F HN -0.005 nan 8.300 nan 0.000 0.475 251 I N 0.361 120.704 120.570 -0.379 0.000 2.202 251 I HA -0.266 3.906 4.170 0.004 0.000 0.242 251 I C 2.602 178.599 176.117 -0.201 0.000 1.091 251 I CA 1.901 62.931 61.300 -0.450 0.000 1.368 251 I CB -0.827 37.071 38.000 -0.170 0.000 1.058 251 I HN 0.428 nan 8.210 nan 0.000 0.410 252 T N -2.517 112.000 114.554 -0.061 0.000 2.851 252 T HA -0.081 4.271 4.350 0.004 0.000 0.262 252 T C 1.371 176.110 174.700 0.064 0.000 1.043 252 T CA 1.009 63.122 62.100 0.022 0.000 1.140 252 T CB -0.228 68.668 68.868 0.046 0.000 0.872 252 T HN 0.156 nan 8.240 nan 0.000 0.446 253 D N 0.711 121.133 120.400 0.037 0.000 2.350 253 D HA 0.123 4.766 4.640 0.004 0.000 0.213 253 D C 1.656 177.971 176.300 0.025 0.000 1.031 253 D CA 0.296 54.334 54.000 0.063 0.000 0.861 253 D CB 0.105 40.935 40.800 0.050 0.000 0.926 253 D HN 0.519 nan 8.370 nan 0.000 0.520 254 N N -0.142 118.532 118.700 -0.044 0.000 2.995 254 N HA -0.052 4.691 4.740 0.004 0.000 0.254 254 N C 1.486 176.913 175.510 -0.140 0.000 0.967 254 N CA -0.225 52.791 53.050 -0.055 0.000 1.054 254 N CB -0.178 38.317 38.487 0.013 0.000 1.615 254 N HN -0.063 nan 8.380 nan 0.000 0.766 255 L N 2.400 123.452 121.223 -0.284 0.000 2.046 255 L HA 0.121 4.463 4.340 0.004 0.000 0.208 255 L C 2.363 179.143 176.870 -0.151 0.000 1.077 255 L CA 1.203 55.882 54.840 -0.267 0.000 0.747 255 L CB -0.550 41.207 42.059 -0.505 0.000 0.896 255 L HN 0.283 nan 8.230 nan 0.000 0.432 256 I N -0.365 120.131 120.570 -0.122 0.000 2.142 256 I HA -0.224 3.948 4.170 0.004 0.000 0.240 256 I C -0.221 175.813 176.117 -0.140 0.000 1.078 256 I CA 1.383 62.654 61.300 -0.048 0.000 1.343 256 I CB -1.760 36.299 38.000 0.097 0.000 1.046 256 I HN 0.248 nan 8.210 nan 0.000 0.405 257 P HA -0.124 nan 4.420 nan 0.000 0.214 257 P C 2.016 179.091 177.300 -0.375 0.000 1.163 257 P CA 1.313 63.967 63.100 -0.743 0.000 0.883 257 P CB -0.016 31.192 31.700 -0.820 0.000 0.788 258 V N -0.568 119.210 119.914 -0.227 0.000 2.427 258 V HA -0.214 3.908 4.120 0.004 0.000 0.248 258 V C 2.272 178.309 176.094 -0.095 0.000 1.051 258 V CA 2.470 64.691 62.300 -0.132 0.000 1.048 258 V CB -1.881 29.906 31.823 -0.061 0.000 0.666 258 V HN 0.194 nan 8.190 nan 0.000 0.456 259 T N 0.208 114.715 114.554 -0.079 0.000 2.788 259 T HA -0.111 4.241 4.350 0.004 0.000 0.268 259 T C 1.823 176.518 174.700 -0.008 0.000 1.044 259 T CA 1.576 63.658 62.100 -0.029 0.000 1.139 259 T CB -0.256 68.565 68.868 -0.079 0.000 0.867 259 T HN 0.335 nan 8.240 nan 0.000 0.454 260 I N 1.240 121.778 120.570 -0.054 0.000 2.202 260 I HA -0.067 4.106 4.170 0.004 0.000 0.242 260 I C 2.882 178.979 176.117 -0.033 0.000 1.091 260 I CA 1.280 62.564 61.300 -0.026 0.000 1.368 260 I CB -0.645 37.334 38.000 -0.035 0.000 1.058 260 I HN 0.301 nan 8.210 nan 0.000 0.410 261 G N 0.289 109.038 108.800 -0.085 0.000 2.440 261 G HA2 -0.292 3.670 3.960 0.004 0.000 0.218 261 G HA3 -0.292 3.670 3.960 0.004 0.000 0.218 261 G C 1.402 176.268 174.900 -0.056 0.000 1.154 261 G CA 1.267 46.319 45.100 -0.081 0.000 0.767 261 G HN 0.448 nan 8.290 nan 0.000 0.552 262 N N 0.039 118.714 118.700 -0.042 0.000 2.058 262 N HA -0.049 4.694 4.740 0.004 0.000 0.191 262 N C 2.206 177.689 175.510 -0.045 0.000 1.037 262 N CA 0.920 53.948 53.050 -0.037 0.000 0.848 262 N CB -0.163 38.333 38.487 0.015 0.000 1.021 262 N HN 0.291 nan 8.380 nan 0.000 0.422 263 I N 1.120 121.699 120.570 0.016 0.000 2.286 263 I HA -0.227 3.946 4.170 0.004 0.000 0.248 263 I C 1.868 178.034 176.117 0.081 0.000 1.115 263 I CA 0.979 62.301 61.300 0.036 0.000 1.392 263 I CB -0.208 37.899 38.000 0.177 0.000 1.065 263 I HN 0.165 nan 8.210 nan 0.000 0.418 264 I N 0.689 121.284 120.570 0.042 0.000 2.454 264 I HA -0.189 3.983 4.170 0.004 0.000 0.254 264 I C 2.582 178.702 176.117 0.005 0.000 1.156 264 I CA 1.361 62.677 61.300 0.027 0.000 1.433 264 I CB -0.752 37.249 38.000 0.002 0.000 1.082 264 I HN 0.261 nan 8.210 nan 0.000 0.432 265 G N 0.427 109.211 108.800 -0.026 0.000 2.422 265 G HA2 -0.123 3.840 3.960 0.004 0.000 0.218 265 G HA3 -0.123 3.840 3.960 0.004 0.000 0.218 265 G C 1.652 176.533 174.900 -0.032 0.000 1.140 265 G CA 0.793 45.864 45.100 -0.049 0.000 0.775 265 G HN 0.491 nan 8.290 nan 0.000 0.545 266 G N 0.691 109.487 108.800 -0.007 0.000 2.417 266 G HA2 0.180 4.142 3.960 0.004 0.000 0.212 266 G HA3 0.180 4.142 3.960 0.004 0.000 0.212 266 G C 1.793 176.773 174.900 0.134 0.000 1.187 266 G CA 1.169 46.316 45.100 0.079 0.000 0.804 266 G HN 0.487 nan 8.290 nan 0.000 0.534 267 G N 1.194 110.099 108.800 0.175 0.000 2.529 267 G HA2 -0.238 3.724 3.960 0.004 0.000 0.219 267 G HA3 -0.238 3.724 3.960 0.004 0.000 0.219 267 G C 1.698 176.638 174.900 0.067 0.000 1.177 267 G CA 0.990 46.164 45.100 0.123 0.000 0.773 267 G HN 0.391 nan 8.290 nan 0.000 0.573 268 L N -0.304 120.946 121.223 0.044 0.000 2.002 268 L HA -0.195 4.147 4.340 0.004 0.000 0.242 268 L C 2.934 179.812 176.870 0.013 0.000 1.095 268 L CA 1.455 56.307 54.840 0.020 0.000 0.834 268 L CB -0.611 41.444 42.059 -0.006 0.000 0.918 268 L HN 0.172 nan 8.230 nan 0.000 0.438 269 L N -0.311 120.898 121.223 -0.022 0.000 2.081 269 L HA -0.239 4.103 4.340 0.004 0.000 0.212 269 L C 2.593 179.424 176.870 -0.065 0.000 1.080 269 L CA 1.797 56.594 54.840 -0.071 0.000 0.754 269 L CB -0.627 41.349 42.059 -0.138 0.000 0.893 269 L HN 0.492 nan 8.230 nan 0.000 0.433 270 V N -2.125 117.777 119.914 -0.020 0.000 2.261 270 V HA -0.139 3.984 4.120 0.004 0.000 0.246 270 V C 2.407 178.541 176.094 0.066 0.000 1.047 270 V CA 1.939 64.241 62.300 0.003 0.000 1.015 270 V CB -1.748 30.086 31.823 0.019 0.000 0.642 270 V HN 0.388 nan 8.190 nan 0.000 0.446 271 G N 0.666 109.515 108.800 0.081 0.000 2.553 271 G HA2 -0.342 3.620 3.960 0.004 0.000 0.218 271 G HA3 -0.342 3.620 3.960 0.004 0.000 0.218 271 G C 1.534 176.613 174.900 0.298 0.000 1.195 271 G CA 1.792 46.993 45.100 0.170 0.000 0.779 271 G HN 0.623 nan 8.290 nan 0.000 0.577 272 L N 0.303 121.627 121.223 0.168 0.000 1.948 272 L HA -0.008 4.334 4.340 0.004 0.000 0.212 272 L C 2.886 179.836 176.870 0.133 0.000 1.074 272 L CA 2.961 57.890 54.840 0.148 0.000 0.753 272 L CB -1.218 40.873 42.059 0.054 0.000 0.888 272 L HN 0.200 nan 8.230 nan 0.000 0.432 273 T N -1.192 113.378 114.554 0.026 0.000 2.760 273 T HA -0.287 4.066 4.350 0.004 0.000 0.269 273 T C 1.552 176.301 174.700 0.082 0.000 1.047 273 T CA 1.735 63.828 62.100 -0.011 0.000 1.139 273 T CB -0.564 68.166 68.868 -0.231 0.000 0.855 273 T HN 0.575 nan 8.240 nan 0.000 0.471 274 Y N 0.168 120.473 120.300 0.008 0.000 1.993 274 Y HA -0.279 4.273 4.550 0.004 0.000 0.267 274 Y C 1.993 177.899 175.900 0.010 0.000 1.155 274 Y CA 1.497 59.587 58.100 -0.016 0.000 1.105 274 Y CB -0.972 37.454 38.460 -0.056 0.000 0.960 274 Y HN 0.297 nan 8.280 nan 0.000 0.486 275 W N -0.310 120.731 121.300 -0.431 0.000 2.363 275 W HA -0.174 4.488 4.660 0.004 0.000 0.296 275 W C 2.644 179.079 176.519 -0.140 0.000 1.212 275 W CA 2.102 59.174 57.345 -0.455 0.000 1.260 275 W CB -0.763 28.564 29.460 -0.222 0.000 1.131 275 W HN -0.020 nan 8.180 nan 0.000 0.530 276 V N 0.469 120.472 119.914 0.149 0.000 2.255 276 V HA -0.261 3.862 4.120 0.004 0.000 0.247 276 V C 1.388 177.530 176.094 0.081 0.000 1.051 276 V CA 1.412 63.783 62.300 0.120 0.000 1.018 276 V CB -0.536 31.350 31.823 0.104 0.000 0.641 276 V HN 0.038 nan 8.190 nan 0.000 0.445 277 I N -0.618 119.985 120.570 0.055 0.000 3.585 277 I HA 0.060 4.232 4.170 0.004 0.000 0.325 277 I C 0.804 176.908 176.117 -0.021 0.000 1.370 277 I CA 0.510 61.833 61.300 0.039 0.000 1.298 277 I CB -0.178 37.878 38.000 0.094 0.000 1.387 277 I HN 0.475 nan 8.210 nan 0.000 0.466 278 Y N 0.334 120.480 120.300 -0.255 0.000 2.460 278 Y HA 0.258 4.810 4.550 0.004 0.000 0.276 278 Y C 1.303 177.061 175.900 -0.238 0.000 1.119 278 Y CA 0.127 57.995 58.100 -0.386 0.000 1.181 278 Y CB 0.407 38.310 38.460 -0.928 0.000 1.304 278 Y HN 0.046 nan 8.280 nan 0.000 0.536 279 L N 1.270 122.513 121.223 0.032 0.000 2.529 279 L HA 0.294 4.637 4.340 0.004 0.000 0.223 279 L C 1.935 178.793 176.870 -0.020 0.000 1.113 279 L CA 0.388 55.251 54.840 0.039 0.000 0.861 279 L CB -0.638 41.582 42.059 0.269 0.000 1.012 279 L HN 0.159 nan 8.230 nan 0.000 0.461 280 R N 0.000 120.488 120.500 -0.020 0.000 2.786 280 R HA 0.000 4.342 4.340 0.004 0.000 0.208 280 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 280 R CB 0.000 30.305 30.300 0.008 0.000 0.687 280 R HN 0.000 nan 8.270 nan 0.000 0.535