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 3dae_1_B DATA FIRST_RESID 50 DATA SEQUENCE AHIGNYQIVK TLGEGSFGKV KLAYHTTTGQ KVALKIINKK VLAXXXXQGR DATA SEQUENCE IEREISYLRL LRHPHIIKLY DVIKSKDEII MVIEYAGNEL FDYIVQRDKM DATA SEQUENCE SEQEARRFFQ QIISAVEYCH RHKIVHRDLK PENLLLDEHL NVKIADFXXX DATA SEQUENCE XXXXXXXXXX XXXGSPNYAA PEVISGKLYA GPEVDVWSCG VILYVMLCRR DATA SEQUENCE LPFDDESIPV LFKNISNGVY TLPKFLSPGA AGLIKRMLIV NPLNRISIHE DATA SEQUENCE IMQDDWFKVD LPEYLL 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 50 A HA 0.000 nan 4.320 nan 0.000 0.244 50 A C 0.000 177.617 177.584 0.054 0.000 1.274 50 A CA 0.000 52.062 52.037 0.041 0.000 0.836 50 A CB 0.000 19.038 19.000 0.064 0.000 0.831 51 H N -0.349 118.709 119.070 -0.020 0.000 3.044 51 H HA 0.344 4.901 4.556 0.001 0.000 0.356 51 H C -0.514 174.808 175.328 -0.009 0.000 1.134 51 H CA 2.293 58.323 56.048 -0.031 0.000 1.387 51 H CB 0.176 29.920 29.762 -0.031 0.000 1.325 51 H HN 0.392 nan 8.280 nan 0.000 0.609 52 I N 2.393 123.000 120.570 0.061 0.000 2.604 52 I HA 0.110 4.281 4.170 0.001 0.000 0.260 52 I C 0.357 176.545 176.117 0.119 0.000 1.371 52 I CA -0.028 61.344 61.300 0.121 0.000 1.015 52 I CB 0.743 38.810 38.000 0.111 0.000 1.395 52 I HN 0.924 nan 8.210 nan 0.000 0.498 53 G N 5.354 114.228 108.800 0.125 0.000 2.144 53 G HA2 -0.306 3.655 3.960 0.001 0.000 0.251 53 G HA3 -0.306 3.655 3.960 0.001 0.000 0.251 53 G C 0.822 175.637 174.900 -0.142 0.000 0.780 53 G CA 1.161 46.286 45.100 0.042 0.000 1.183 53 G HN 0.799 nan 8.290 nan 0.000 0.345 54 N N -1.840 116.649 118.700 -0.352 0.000 2.962 54 N HA -0.194 4.547 4.740 0.001 0.000 0.206 54 N C -0.029 174.939 175.510 -0.904 0.000 0.907 54 N CA 2.032 54.622 53.050 -0.766 0.000 1.029 54 N CB -1.225 36.647 38.487 -1.025 0.000 1.009 54 N HN 0.771 nan 8.380 nan 0.000 0.587 55 Y N 1.634 121.725 120.300 -0.348 0.000 2.388 55 Y HA 0.417 4.968 4.550 0.001 0.000 0.328 55 Y C 0.345 176.053 175.900 -0.320 0.000 0.963 55 Y CA -0.609 57.312 58.100 -0.298 0.000 1.240 55 Y CB 1.092 39.472 38.460 -0.134 0.000 1.118 55 Y HN -0.117 nan 8.280 nan 0.000 0.484 56 Q N 3.976 123.570 119.800 -0.342 0.000 2.323 56 Q HA 0.324 4.664 4.340 0.001 0.000 0.257 56 Q C -0.345 175.612 176.000 -0.072 0.000 1.022 56 Q CA -0.204 55.433 55.803 -0.277 0.000 0.919 56 Q CB 1.012 29.495 28.738 -0.426 0.000 1.220 56 Q HN 0.634 nan 8.270 nan 0.000 0.427 57 I N 2.699 123.258 120.570 -0.017 0.000 2.618 57 I HA -0.111 4.060 4.170 0.001 0.000 0.284 57 I C 0.928 177.070 176.117 0.041 0.000 1.146 57 I CA -0.003 61.309 61.300 0.021 0.000 1.425 57 I CB 0.740 38.749 38.000 0.015 0.000 1.383 57 I HN 0.527 nan 8.210 nan 0.000 0.562 58 V N 5.541 125.483 119.914 0.047 0.000 2.599 58 V HA 0.099 4.220 4.120 0.001 0.000 0.237 58 V C 0.088 176.191 176.094 0.016 0.000 1.081 58 V CA 1.052 63.379 62.300 0.045 0.000 1.107 58 V CB -0.083 31.765 31.823 0.042 0.000 0.808 58 V HN 0.939 nan 8.190 nan 0.000 0.486 59 K N -1.133 119.266 120.400 -0.002 0.000 2.615 59 K HA 0.401 4.722 4.320 0.001 0.000 0.291 59 K C -0.684 175.909 176.600 -0.011 0.000 1.017 59 K CA -0.341 55.944 56.287 -0.004 0.000 0.882 59 K CB 1.275 33.772 32.500 -0.005 0.000 1.522 59 K HN -0.095 nan 8.250 nan 0.000 0.412 60 T N 1.572 116.124 114.554 -0.003 0.000 2.739 60 T HA 0.276 4.627 4.350 0.001 0.000 0.298 60 T C 0.763 175.464 174.700 0.001 0.000 0.929 60 T CA -0.644 61.455 62.100 -0.000 0.000 1.014 60 T CB -0.326 68.546 68.868 0.007 0.000 0.914 60 T HN 0.575 nan 8.240 nan 0.000 0.509 61 L N 4.454 125.676 121.223 -0.003 0.000 2.017 61 L HA 0.273 4.614 4.340 0.001 0.000 0.208 61 L C 1.745 178.629 176.870 0.025 0.000 1.073 61 L CA 1.244 56.090 54.840 0.010 0.000 0.745 61 L CB -0.458 41.611 42.059 0.016 0.000 0.894 61 L HN 0.780 nan 8.230 nan 0.000 0.432 62 G N -2.606 106.210 108.800 0.027 0.000 2.846 62 G HA2 0.493 4.453 3.960 0.001 0.000 0.299 62 G HA3 0.493 4.453 3.960 0.001 0.000 0.299 62 G C -0.930 173.985 174.900 0.025 0.000 1.242 62 G CA -0.274 44.843 45.100 0.028 0.000 0.800 62 G HN -0.129 nan 8.290 nan 0.000 0.538 63 E N -2.333 117.881 120.200 0.023 0.000 3.240 63 E HA 0.602 4.953 4.350 0.001 0.000 0.103 63 E C 0.351 176.958 176.600 0.012 0.000 1.246 63 E CA 0.509 56.917 56.400 0.014 0.000 0.790 63 E CB 1.192 30.889 29.700 -0.006 0.000 2.027 63 E HN 1.663 nan 8.360 nan 0.000 0.511 64 G N 0.349 109.129 108.800 -0.033 0.000 2.236 64 G HA2 -0.062 3.898 3.960 0.001 0.000 0.231 64 G HA3 -0.062 3.898 3.960 0.001 0.000 0.231 64 G C 0.306 175.078 174.900 -0.215 0.000 1.334 64 G CA 0.287 45.335 45.100 -0.087 0.000 1.137 64 G HN 0.348 nan 8.290 nan 0.000 0.482 65 S N -0.437 114.960 115.700 -0.505 0.000 2.349 65 S HA 0.363 4.833 4.470 0.001 0.000 0.167 65 S C 2.140 176.454 174.600 -0.478 0.000 1.027 65 S CA 1.569 59.370 58.200 -0.666 0.000 1.284 65 S CB -0.628 61.840 63.200 -1.221 0.000 0.774 65 S HN 0.724 nan 8.310 nan 0.000 0.448 66 F N 2.331 122.282 119.950 0.002 0.000 2.115 66 F HA 0.031 4.559 4.527 0.001 0.000 0.300 66 F C 2.128 177.930 175.800 0.003 0.000 1.092 66 F CA 0.321 58.322 58.000 0.002 0.000 1.245 66 F CB -1.981 37.020 39.000 0.000 0.000 0.995 66 F HN 0.429 nan 8.300 nan 0.000 0.481 67 G N 0.291 109.281 108.800 0.318 0.000 3.562 67 G HA2 -0.493 3.467 3.960 0.001 0.000 0.296 67 G HA3 -0.493 3.467 3.960 0.001 0.000 0.296 67 G C 0.390 175.373 174.900 0.138 0.000 0.884 67 G CA 1.466 46.695 45.100 0.216 0.000 0.739 67 G HN 0.759 nan 8.290 nan 0.000 1.278 68 K N -1.645 118.796 120.400 0.069 0.000 5.705 68 K HA -0.012 4.309 4.320 0.001 0.000 0.638 68 K C -0.805 175.828 176.600 0.055 0.000 1.874 68 K CA 0.824 57.141 56.287 0.050 0.000 1.442 68 K CB -0.765 31.761 32.500 0.045 0.000 1.832 68 K HN 0.878 nan 8.250 nan 0.000 0.290 69 V N 6.046 125.987 119.914 0.044 0.000 2.443 69 V HA 0.381 4.502 4.120 0.001 0.000 0.293 69 V C 0.107 176.214 176.094 0.021 0.000 1.021 69 V CA -0.648 61.677 62.300 0.041 0.000 0.848 69 V CB 1.675 33.533 31.823 0.058 0.000 0.998 69 V HN 0.630 nan 8.190 nan 0.000 0.424 70 K N 3.427 123.832 120.400 0.008 0.000 2.166 70 K HA 0.710 5.030 4.320 0.001 0.000 0.245 70 K C -0.989 175.589 176.600 -0.037 0.000 0.967 70 K CA -0.955 55.326 56.287 -0.011 0.000 0.863 70 K CB 2.535 35.031 32.500 -0.006 0.000 1.107 70 K HN 0.437 nan 8.250 nan 0.000 0.436 71 L N 1.059 122.243 121.223 -0.066 0.000 2.334 71 L HA 0.696 5.036 4.340 0.001 0.000 0.275 71 L C -1.027 175.820 176.870 -0.039 0.000 1.036 71 L CA 0.169 54.934 54.840 -0.125 0.000 0.807 71 L CB 1.461 43.385 42.059 -0.225 0.000 1.231 71 L HN 0.859 nan 8.230 nan 0.000 0.438 72 A N 3.253 126.076 122.820 0.006 0.000 2.564 72 A HA 0.715 5.036 4.320 0.001 0.000 0.291 72 A C -2.030 175.702 177.584 0.246 0.000 1.102 72 A CA -0.167 51.936 52.037 0.111 0.000 0.660 72 A CB 0.972 20.013 19.000 0.068 0.000 1.283 72 A HN 1.099 nan 8.150 nan 0.000 0.430 73 Y N -1.262 119.105 120.300 0.112 0.000 2.513 73 Y HA 0.722 5.273 4.550 0.001 0.000 0.340 73 Y C -0.548 175.415 175.900 0.106 0.000 1.055 73 Y CA -0.839 57.342 58.100 0.134 0.000 1.020 73 Y CB 0.655 39.150 38.460 0.057 0.000 1.301 73 Y HN 0.953 nan 8.280 nan 0.000 0.453 74 H N 2.175 121.218 119.070 -0.044 0.000 3.070 74 H HA 0.048 4.604 4.556 0.001 0.000 0.313 74 H C 1.432 176.535 175.328 -0.375 0.000 0.997 74 H CA 1.812 57.643 56.048 -0.361 0.000 1.438 74 H CB 1.505 31.095 29.762 -0.287 0.000 1.455 74 H HN 0.976 nan 8.280 nan 0.000 0.575 75 T N 1.241 115.369 114.554 -0.710 0.000 2.746 75 T HA -0.211 4.140 4.350 0.001 0.000 0.267 75 T C 2.075 176.661 174.700 -0.190 0.000 1.039 75 T CA 2.161 63.958 62.100 -0.504 0.000 1.142 75 T CB -0.244 68.320 68.868 -0.507 0.000 0.866 75 T HN 0.741 nan 8.240 nan 0.000 0.444 76 T N -1.099 113.387 114.554 -0.113 0.000 2.983 76 T HA 0.072 4.422 4.350 0.001 0.000 0.250 76 T C 2.106 176.892 174.700 0.143 0.000 1.037 76 T CA 1.556 63.686 62.100 0.050 0.000 1.142 76 T CB -0.608 68.282 68.868 0.038 0.000 0.876 76 T HN 0.381 nan 8.240 nan 0.000 0.455 77 T N 0.013 114.741 114.554 0.291 0.000 2.937 77 T HA 0.296 4.647 4.350 0.001 0.000 0.260 77 T C 1.550 176.322 174.700 0.118 0.000 1.051 77 T CA 1.222 63.371 62.100 0.081 0.000 1.141 77 T CB -0.538 68.207 68.868 -0.205 0.000 0.879 77 T HN 0.701 nan 8.240 nan 0.000 0.459 78 G N 1.378 110.324 108.800 0.244 0.000 2.179 78 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 78 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 78 G C 0.132 175.201 174.900 0.283 0.000 0.977 78 G CA 0.359 45.675 45.100 0.361 0.000 0.641 78 G HN 0.629 nan 8.290 nan 0.000 0.533 79 Q N 1.321 121.236 119.800 0.192 0.000 2.289 79 Q HA 0.486 4.827 4.340 0.001 0.000 0.273 79 Q C 0.601 176.744 176.000 0.238 0.000 1.029 79 Q CA 0.262 56.147 55.803 0.136 0.000 0.896 79 Q CB 0.298 29.020 28.738 -0.027 0.000 1.182 79 Q HN 0.478 nan 8.270 nan 0.000 0.385 80 K N 2.075 122.613 120.400 0.231 0.000 2.326 80 K HA 0.389 4.710 4.320 0.001 0.000 0.275 80 K C -0.913 175.870 176.600 0.305 0.000 1.018 80 K CA -0.362 56.078 56.287 0.256 0.000 0.962 80 K CB 1.071 33.716 32.500 0.241 0.000 0.953 80 K HN 0.390 nan 8.250 nan 0.000 0.475 81 V N 1.198 121.253 119.914 0.235 0.000 2.971 81 V HA 0.517 4.638 4.120 0.001 0.000 0.309 81 V C -1.250 174.912 176.094 0.112 0.000 1.130 81 V CA -0.920 61.519 62.300 0.231 0.000 0.964 81 V CB 2.140 34.070 31.823 0.178 0.000 1.029 81 V HN 0.902 nan 8.190 nan 0.000 0.427 82 A N 5.088 128.001 122.820 0.154 0.000 2.260 82 A HA 0.840 5.161 4.320 0.001 0.000 0.314 82 A C -0.939 176.663 177.584 0.030 0.000 1.257 82 A CA -0.393 51.702 52.037 0.097 0.000 0.871 82 A CB 0.417 19.533 19.000 0.194 0.000 1.166 82 A HN 0.752 nan 8.150 nan 0.000 0.522 83 L N 3.498 124.716 121.223 -0.008 0.000 2.262 83 L HA 0.332 4.673 4.340 0.001 0.000 0.288 83 L C 0.129 177.001 176.870 0.003 0.000 1.035 83 L CA -0.188 54.632 54.840 -0.033 0.000 0.820 83 L CB 1.069 43.093 42.059 -0.059 0.000 1.204 83 L HN 0.578 nan 8.230 nan 0.000 0.424 84 K N 5.702 126.107 120.400 0.008 0.000 2.299 84 K HA 0.481 4.802 4.320 0.001 0.000 0.268 84 K C -0.494 176.117 176.600 0.018 0.000 1.075 84 K CA -0.347 55.956 56.287 0.027 0.000 0.936 84 K CB 1.374 33.892 32.500 0.029 0.000 1.228 84 K HN 0.499 nan 8.250 nan 0.000 0.454 85 I N 4.565 125.158 120.570 0.038 0.000 2.472 85 I HA 0.391 4.562 4.170 0.001 0.000 0.290 85 I C 0.217 176.369 176.117 0.059 0.000 1.016 85 I CA -0.538 60.785 61.300 0.038 0.000 1.348 85 I CB 0.688 38.715 38.000 0.046 0.000 1.417 85 I HN 0.359 nan 8.210 nan 0.000 0.521 86 I N 5.568 126.151 120.570 0.022 0.000 2.775 86 I HA 0.393 4.564 4.170 0.001 0.000 0.295 86 I C -0.810 175.302 176.117 -0.009 0.000 1.287 86 I CA -0.709 60.575 61.300 -0.026 0.000 1.029 86 I CB 2.105 40.010 38.000 -0.158 0.000 1.282 86 I HN 0.708 nan 8.210 nan 0.000 0.426 87 N N 3.519 122.230 118.700 0.018 0.000 3.649 87 N HA 0.343 5.084 4.740 0.001 0.000 0.342 87 N C 0.168 175.696 175.510 0.031 0.000 1.609 87 N CA -0.772 52.295 53.050 0.029 0.000 0.692 87 N CB 0.828 39.349 38.487 0.057 0.000 2.712 87 N HN 0.389 nan 8.380 nan 0.000 0.598 88 K N 0.916 121.340 120.400 0.041 0.000 2.034 88 K HA -0.159 4.162 4.320 0.001 0.000 0.214 88 K C 1.698 178.337 176.600 0.064 0.000 1.051 88 K CA 1.855 58.165 56.287 0.039 0.000 0.931 88 K CB -0.372 32.148 32.500 0.033 0.000 0.715 88 K HN 0.423 nan 8.250 nan 0.000 0.446 89 K N 0.776 121.240 120.400 0.106 0.000 2.127 89 K HA -0.206 4.114 4.320 0.001 0.000 0.212 89 K C 1.889 178.598 176.600 0.181 0.000 1.050 89 K CA 1.937 58.316 56.287 0.154 0.000 0.929 89 K CB -0.613 32.018 32.500 0.218 0.000 0.715 89 K HN -0.020 nan 8.250 nan 0.000 0.457 90 V N 2.252 122.264 119.914 0.162 0.000 3.099 90 V HA -0.215 3.906 4.120 0.001 0.000 0.269 90 V C 1.955 178.064 176.094 0.024 0.000 1.150 90 V CA 1.271 63.593 62.300 0.037 0.000 1.165 90 V CB -0.940 30.789 31.823 -0.156 0.000 0.756 90 V HN 0.313 nan 8.190 nan 0.000 0.527 91 L N -0.161 121.086 121.223 0.039 0.000 2.129 91 L HA -0.137 4.203 4.340 0.001 0.000 0.212 91 L C 1.659 178.548 176.870 0.031 0.000 1.087 91 L CA 1.380 56.235 54.840 0.025 0.000 0.757 91 L CB -0.623 41.452 42.059 0.026 0.000 0.896 91 L HN 0.505 nan 8.230 nan 0.000 0.434 98 G N 0.890 109.645 108.800 -0.075 0.000 2.404 98 G HA2 -0.199 3.762 3.960 0.001 0.000 0.215 98 G HA3 -0.199 3.762 3.960 0.001 0.000 0.215 98 G C 1.241 176.077 174.900 -0.107 0.000 1.174 98 G CA 0.546 45.599 45.100 -0.079 0.000 0.780 98 G HN 0.032 nan 8.290 nan 0.000 0.537 99 R N -0.324 120.113 120.500 -0.104 0.000 2.280 99 R HA 0.196 4.537 4.340 0.001 0.000 0.207 99 R C 2.295 178.515 176.300 -0.134 0.000 1.043 99 R CA 0.219 56.246 56.100 -0.123 0.000 1.006 99 R CB -0.140 30.109 30.300 -0.085 0.000 0.885 99 R HN 0.424 nan 8.270 nan 0.000 0.467 100 I N -0.296 120.196 120.570 -0.130 0.000 2.480 100 I HA -0.125 4.046 4.170 0.001 0.000 0.251 100 I C 1.715 177.761 176.117 -0.119 0.000 1.124 100 I CA 0.839 62.063 61.300 -0.128 0.000 1.444 100 I CB 0.017 37.927 38.000 -0.150 0.000 1.098 100 I HN -0.020 nan 8.210 nan 0.000 0.428 101 E N 0.858 120.988 120.200 -0.118 0.000 2.106 101 E HA -0.189 4.162 4.350 0.001 0.000 0.192 101 E C 2.162 178.671 176.600 -0.151 0.000 0.984 101 E CA 0.904 57.239 56.400 -0.108 0.000 0.806 101 E CB -0.112 29.534 29.700 -0.089 0.000 0.750 101 E HN 0.206 nan 8.360 nan 0.000 0.458 102 R N 0.763 121.129 120.500 -0.223 0.000 2.082 102 R HA -0.172 4.169 4.340 0.001 0.000 0.234 102 R C 1.941 177.983 176.300 -0.430 0.000 1.136 102 R CA 1.822 57.666 56.100 -0.427 0.000 0.935 102 R CB -0.099 29.919 30.300 -0.470 0.000 0.842 102 R HN 0.193 nan 8.270 nan 0.000 0.430 103 E N 0.367 120.420 120.200 -0.245 0.000 2.085 103 E HA -0.231 4.119 4.350 0.001 0.000 0.194 103 E C 2.185 178.738 176.600 -0.079 0.000 0.994 103 E CA 1.449 57.779 56.400 -0.116 0.000 0.801 103 E CB -0.235 29.437 29.700 -0.046 0.000 0.743 103 E HN 0.483 nan 8.360 nan 0.000 0.453 104 I N 1.874 122.395 120.570 -0.081 0.000 2.090 104 I HA -0.298 3.873 4.170 0.001 0.000 0.236 104 I C 2.931 179.030 176.117 -0.031 0.000 1.064 104 I CA 1.651 62.919 61.300 -0.053 0.000 1.324 104 I CB -0.615 37.355 38.000 -0.050 0.000 1.044 104 I HN 0.132 nan 8.210 nan 0.000 0.399 105 S N 0.450 116.136 115.700 -0.022 0.000 2.370 105 S HA -0.251 4.220 4.470 0.001 0.000 0.226 105 S C 2.120 176.783 174.600 0.105 0.000 1.033 105 S CA 1.199 59.417 58.200 0.030 0.000 1.011 105 S CB -0.885 62.335 63.200 0.033 0.000 0.852 105 S HN 0.311 nan 8.310 nan 0.000 0.457 106 Y N 1.998 122.211 120.300 -0.145 0.000 2.036 106 Y HA 0.046 4.597 4.550 0.001 0.000 0.273 106 Y C 2.513 178.227 175.900 -0.310 0.000 1.135 106 Y CA 0.549 58.505 58.100 -0.241 0.000 1.106 106 Y CB -1.163 37.109 38.460 -0.314 0.000 0.976 106 Y HN 0.217 nan 8.280 nan 0.000 0.483 107 L N -0.517 120.620 121.223 -0.144 0.000 2.127 107 L HA -0.264 4.077 4.340 0.001 0.000 0.211 107 L C 2.528 179.327 176.870 -0.118 0.000 1.089 107 L CA 1.258 55.980 54.840 -0.196 0.000 0.757 107 L CB -0.385 41.590 42.059 -0.141 0.000 0.899 107 L HN 0.200 nan 8.230 nan 0.000 0.434 108 R N -0.811 119.648 120.500 -0.069 0.000 2.148 108 R HA -0.127 4.214 4.340 0.001 0.000 0.223 108 R C 2.046 178.322 176.300 -0.039 0.000 1.088 108 R CA 0.833 56.909 56.100 -0.040 0.000 0.985 108 R CB -0.177 30.114 30.300 -0.014 0.000 0.880 108 R HN 0.209 nan 8.270 nan 0.000 0.451 109 L N 0.721 121.906 121.223 -0.064 0.000 2.240 109 L HA 0.056 4.397 4.340 0.001 0.000 0.211 109 L C 0.477 177.265 176.870 -0.137 0.000 1.106 109 L CA 1.356 56.144 54.840 -0.086 0.000 0.793 109 L CB 0.074 42.071 42.059 -0.104 0.000 0.927 109 L HN -0.005 nan 8.230 nan 0.000 0.446 110 L N 2.317 123.470 121.223 -0.115 0.000 2.287 110 L HA 0.337 4.678 4.340 0.001 0.000 0.280 110 L C -0.359 176.552 176.870 0.069 0.000 1.055 110 L CA -0.376 54.473 54.840 0.016 0.000 0.863 110 L CB 0.182 42.209 42.059 -0.054 0.000 1.245 110 L HN -0.017 nan 8.230 nan 0.000 0.432 111 R N 3.061 123.622 120.500 0.101 0.000 2.278 111 R HA 0.402 4.742 4.340 0.001 0.000 0.322 111 R C -0.755 175.410 176.300 -0.226 0.000 1.058 111 R CA -0.332 55.751 56.100 -0.027 0.000 0.991 111 R CB 0.800 31.098 30.300 -0.005 0.000 1.140 111 R HN 0.517 nan 8.270 nan 0.000 0.518 112 H N 2.881 121.744 119.070 -0.346 0.000 2.895 112 H HA 0.286 4.843 4.556 0.001 0.000 0.373 112 H C -1.948 173.256 175.328 -0.208 0.000 1.174 112 H CA -1.861 53.919 56.048 -0.447 0.000 1.144 112 H CB 2.982 32.406 29.762 -0.563 0.000 1.793 112 H HN 0.052 nan 8.280 nan 0.000 0.551 113 P HA -0.096 nan 4.420 nan 0.000 0.219 113 P C 0.473 177.494 177.300 -0.465 0.000 1.146 113 P CA 1.399 64.224 63.100 -0.458 0.000 0.808 113 P CB 0.237 31.664 31.700 -0.455 0.000 0.779 114 H N -2.044 117.147 119.070 0.203 0.000 2.581 114 H HA 0.325 4.882 4.556 0.001 0.000 0.275 114 H C 0.468 175.915 175.328 0.200 0.000 1.126 114 H CA -0.248 55.934 56.048 0.224 0.000 1.097 114 H CB 0.645 30.547 29.762 0.233 0.000 1.626 114 H HN 0.185 nan 8.280 nan 0.000 0.565 115 I N 1.600 122.324 120.570 0.257 0.000 2.404 115 I HA 0.112 4.282 4.170 0.001 0.000 0.293 115 I C 0.200 176.392 176.117 0.126 0.000 0.992 115 I CA -1.118 60.313 61.300 0.218 0.000 1.149 115 I CB 2.072 40.219 38.000 0.245 0.000 1.315 115 I HN -0.144 nan 8.210 nan 0.000 0.446 116 I N 6.715 127.368 120.570 0.139 0.000 2.880 116 I HA -0.087 4.083 4.170 0.001 0.000 0.296 116 I C 0.471 176.575 176.117 -0.023 0.000 1.220 116 I CA 0.600 61.937 61.300 0.062 0.000 1.435 116 I CB 0.006 38.063 38.000 0.095 0.000 1.339 116 I HN 0.454 nan 8.210 nan 0.000 0.583 117 K N 6.322 126.629 120.400 -0.155 0.000 2.156 117 K HA 0.361 4.682 4.320 0.001 0.000 0.271 117 K C -0.987 175.345 176.600 -0.446 0.000 0.995 117 K CA -0.952 55.121 56.287 -0.357 0.000 0.890 117 K CB 1.250 33.390 32.500 -0.600 0.000 1.073 117 K HN 0.326 nan 8.250 nan 0.000 0.454 118 L N 4.494 125.527 121.223 -0.317 0.000 2.270 118 L HA 0.178 4.518 4.340 0.001 0.000 0.286 118 L C -0.156 176.604 176.870 -0.183 0.000 1.059 118 L CA 0.180 54.897 54.840 -0.205 0.000 0.839 118 L CB -0.004 41.995 42.059 -0.099 0.000 1.221 118 L HN 0.607 nan 8.230 nan 0.000 0.431 119 Y N 1.330 121.659 120.300 0.048 0.000 2.206 119 Y HA 0.135 4.686 4.550 0.001 0.000 0.292 119 Y C 0.883 176.831 175.900 0.080 0.000 1.123 119 Y CA 0.492 58.639 58.100 0.079 0.000 1.142 119 Y CB 0.163 38.708 38.460 0.141 0.000 1.006 119 Y HN 0.535 nan 8.280 nan 0.000 0.518 120 D N -1.723 118.805 120.400 0.213 0.000 2.753 120 D HA 0.414 5.054 4.640 0.001 0.000 0.224 120 D C -1.659 174.676 176.300 0.060 0.000 1.213 120 D CA -0.393 53.690 54.000 0.139 0.000 0.833 120 D CB 2.388 43.299 40.800 0.186 0.000 1.607 120 D HN -0.284 nan 8.370 nan 0.000 0.463 121 V N 3.779 123.720 119.914 0.045 0.000 2.350 121 V HA 0.444 4.564 4.120 0.001 0.000 0.285 121 V C 0.112 176.219 176.094 0.022 0.000 1.014 121 V CA -0.612 61.699 62.300 0.018 0.000 0.831 121 V CB 1.210 33.037 31.823 0.006 0.000 1.000 121 V HN 0.444 nan 8.190 nan 0.000 0.433 122 I N 5.647 126.226 120.570 0.014 0.000 2.306 122 I HA 0.407 4.578 4.170 0.001 0.000 0.288 122 I C 0.265 176.386 176.117 0.007 0.000 1.036 122 I CA -0.279 61.032 61.300 0.018 0.000 1.221 122 I CB 0.786 38.799 38.000 0.022 0.000 1.385 122 I HN 0.509 nan 8.210 nan 0.000 0.472 123 K N 4.569 124.973 120.400 0.007 0.000 2.166 123 K HA 0.729 5.050 4.320 0.001 0.000 0.245 123 K C -0.180 176.422 176.600 0.003 0.000 0.967 123 K CA -0.608 55.679 56.287 -0.000 0.000 0.863 123 K CB 2.203 34.700 32.500 -0.005 0.000 1.107 123 K HN 0.702 nan 8.250 nan 0.000 0.436 124 S N -0.726 114.974 115.700 0.000 0.000 2.819 124 S HA 0.198 4.668 4.470 0.001 0.000 0.299 124 S C 0.546 175.146 174.600 -0.000 0.000 1.192 124 S CA -0.834 57.368 58.200 0.003 0.000 0.847 124 S CB 0.995 64.199 63.200 0.006 0.000 1.224 124 S HN 0.717 nan 8.310 nan 0.000 0.537 125 K N 0.163 120.564 120.400 0.001 0.000 2.148 125 K HA -0.020 4.300 4.320 0.001 0.000 0.204 125 K C 0.484 177.084 176.600 0.001 0.000 1.050 125 K CA 1.730 58.017 56.287 0.000 0.000 0.942 125 K CB -0.406 32.095 32.500 0.002 0.000 0.724 125 K HN 0.486 nan 8.250 nan 0.000 0.446 126 D N 1.036 121.438 120.400 0.003 0.000 2.429 126 D HA 0.005 4.645 4.640 0.001 0.000 0.242 126 D C 0.164 176.466 176.300 0.004 0.000 1.076 126 D CA 0.552 54.556 54.000 0.006 0.000 0.955 126 D CB -0.258 40.549 40.800 0.012 0.000 1.076 126 D HN 0.244 nan 8.370 nan 0.000 0.448 127 E N 0.353 120.556 120.200 0.005 0.000 2.343 127 E HA 0.393 4.743 4.350 0.001 0.000 0.269 127 E C -0.254 176.341 176.600 -0.009 0.000 1.047 127 E CA -0.110 56.291 56.400 0.002 0.000 0.874 127 E CB 1.579 31.285 29.700 0.009 0.000 1.033 127 E HN 0.106 nan 8.360 nan 0.000 0.409 128 I N 4.159 124.717 120.570 -0.021 0.000 2.382 128 I HA 0.301 4.471 4.170 0.001 0.000 0.285 128 I C -0.519 175.583 176.117 -0.024 0.000 1.007 128 I CA -0.453 60.830 61.300 -0.028 0.000 1.142 128 I CB 0.907 38.877 38.000 -0.050 0.000 1.289 128 I HN 0.297 nan 8.210 nan 0.000 0.453 129 I N 6.592 127.152 120.570 -0.017 0.000 2.339 129 I HA 0.386 4.556 4.170 0.001 0.000 0.290 129 I C -0.146 175.956 176.117 -0.025 0.000 0.994 129 I CA -0.428 60.860 61.300 -0.019 0.000 1.191 129 I CB 1.378 39.368 38.000 -0.018 0.000 1.343 129 I HN 0.430 nan 8.210 nan 0.000 0.458 130 M N 6.271 125.856 119.600 -0.026 0.000 2.113 130 M HA 0.340 4.821 4.480 0.001 0.000 0.352 130 M C -0.646 175.636 176.300 -0.030 0.000 1.170 130 M CA -0.749 54.538 55.300 -0.022 0.000 1.053 130 M CB 1.734 34.325 32.600 -0.016 0.000 1.601 130 M HN 0.258 nan 8.290 nan 0.000 0.459 131 V N 6.029 125.925 119.914 -0.030 0.000 2.353 131 V HA 0.380 4.500 4.120 0.001 0.000 0.264 131 V C 0.036 176.162 176.094 0.054 0.000 1.049 131 V CA -0.153 62.125 62.300 -0.035 0.000 0.896 131 V CB -0.070 31.703 31.823 -0.084 0.000 1.025 131 V HN 0.682 nan 8.190 nan 0.000 0.475 132 I N 3.217 123.832 120.570 0.074 0.000 2.530 132 I HA 0.412 4.582 4.170 0.001 0.000 0.297 132 I C 0.401 176.628 176.117 0.183 0.000 1.011 132 I CA -0.778 60.564 61.300 0.070 0.000 1.107 132 I CB 2.057 40.097 38.000 0.066 0.000 1.285 132 I HN 0.592 nan 8.210 nan 0.000 0.436 133 E N 4.801 125.055 120.200 0.090 0.000 2.493 133 E HA -0.115 4.236 4.350 0.001 0.000 0.255 133 E C -1.439 175.303 176.600 0.238 0.000 0.999 133 E CA 0.015 56.562 56.400 0.245 0.000 0.934 133 E CB 0.468 30.196 29.700 0.045 0.000 0.940 133 E HN 0.444 nan 8.360 nan 0.000 0.473 134 Y N 3.975 124.378 120.300 0.170 0.000 2.350 134 Y HA 0.444 4.994 4.550 0.001 0.000 0.340 134 Y C -0.744 175.212 175.900 0.094 0.000 1.006 134 Y CA -0.586 57.582 58.100 0.115 0.000 1.166 134 Y CB 0.932 39.459 38.460 0.111 0.000 1.168 134 Y HN 0.536 nan 8.280 nan 0.000 0.502 135 A N 4.187 126.622 122.820 -0.641 0.000 2.319 135 A HA 0.545 4.866 4.320 0.001 0.000 0.310 135 A C 0.766 177.862 177.584 -0.814 0.000 1.152 135 A CA -0.158 51.556 52.037 -0.538 0.000 0.783 135 A CB 0.747 19.619 19.000 -0.212 0.000 1.184 135 A HN 1.075 nan 8.150 nan 0.000 0.474 136 G N 1.502 109.923 108.800 -0.631 0.000 2.777 136 G HA2 0.109 4.070 3.960 0.001 0.000 0.211 136 G HA3 0.109 4.070 3.960 0.001 0.000 0.211 136 G C 0.192 175.025 174.900 -0.111 0.000 1.149 136 G CA 0.025 44.904 45.100 -0.368 0.000 0.785 136 G HN 0.679 nan 8.290 nan 0.000 0.536 137 N N 0.866 119.505 118.700 -0.101 0.000 2.238 137 N HA 0.256 4.997 4.740 0.001 0.000 0.302 137 N C -1.008 174.490 175.510 -0.020 0.000 1.072 137 N CA -0.457 52.582 53.050 -0.017 0.000 0.792 137 N CB 2.032 40.531 38.487 0.020 0.000 1.425 137 N HN 0.205 nan 8.380 nan 0.000 0.478 138 E N 0.609 120.828 120.200 0.032 0.000 2.373 138 E HA 0.058 4.409 4.350 0.001 0.000 0.263 138 E C 0.855 177.485 176.600 0.051 0.000 1.073 138 E CA -0.593 55.835 56.400 0.047 0.000 0.894 138 E CB 1.523 31.291 29.700 0.114 0.000 1.008 138 E HN 0.347 nan 8.360 nan 0.000 0.420 139 L N 2.546 123.763 121.223 -0.011 0.000 2.291 139 L HA -0.076 4.265 4.340 0.001 0.000 0.214 139 L C 1.658 178.552 176.870 0.041 0.000 1.120 139 L CA 1.272 56.060 54.840 -0.086 0.000 0.799 139 L CB -0.566 41.354 42.059 -0.231 0.000 0.925 139 L HN 0.675 nan 8.230 nan 0.000 0.446 140 F N 0.964 120.887 119.950 -0.045 0.000 2.015 140 F HA -0.351 4.176 4.527 0.001 0.000 0.297 140 F C 2.192 178.010 175.800 0.030 0.000 1.141 140 F CA 2.459 60.456 58.000 -0.005 0.000 1.192 140 F CB -0.562 38.434 39.000 -0.008 0.000 0.957 140 F HN 0.222 nan 8.300 nan 0.000 0.491 141 D N -0.938 119.659 120.400 0.328 0.000 2.133 141 D HA -0.282 4.358 4.640 0.001 0.000 0.195 141 D C 2.019 178.366 176.300 0.078 0.000 0.997 141 D CA 1.923 56.041 54.000 0.195 0.000 0.840 141 D CB -0.964 39.976 40.800 0.233 0.000 0.947 141 D HN 0.531 nan 8.370 nan 0.000 0.452 142 Y N 0.960 121.246 120.300 -0.022 0.000 2.352 142 Y HA -0.093 4.458 4.550 0.001 0.000 0.292 142 Y C 2.129 177.997 175.900 -0.053 0.000 1.136 142 Y CA 0.891 58.974 58.100 -0.029 0.000 1.227 142 Y CB -0.119 38.319 38.460 -0.037 0.000 0.991 142 Y HN -0.085 nan 8.280 nan 0.000 0.545 143 I N -1.692 118.867 120.570 -0.017 0.000 2.193 143 I HA -0.249 3.921 4.170 0.001 0.000 0.240 143 I C 2.229 178.245 176.117 -0.169 0.000 1.084 143 I CA 0.929 62.172 61.300 -0.095 0.000 1.365 143 I CB -0.580 37.363 38.000 -0.095 0.000 1.064 143 I HN -0.002 nan 8.210 nan 0.000 0.410 144 V N 0.411 120.187 119.914 -0.230 0.000 2.223 144 V HA -0.328 3.793 4.120 0.001 0.000 0.244 144 V C 2.388 178.397 176.094 -0.141 0.000 1.045 144 V CA 1.964 64.131 62.300 -0.221 0.000 1.000 144 V CB -0.645 30.983 31.823 -0.324 0.000 0.635 144 V HN 0.436 nan 8.190 nan 0.000 0.445 145 Q N -0.678 119.054 119.800 -0.113 0.000 2.308 145 Q HA -0.125 4.215 4.340 0.001 0.000 0.209 145 Q C 1.018 176.945 176.000 -0.121 0.000 0.985 145 Q CA 1.149 56.902 55.803 -0.084 0.000 0.881 145 Q CB 0.010 28.723 28.738 -0.042 0.000 0.917 145 Q HN 0.565 nan 8.270 nan 0.000 0.443 146 R N 0.846 121.235 120.500 -0.185 0.000 2.856 146 R HA 0.160 4.500 4.340 0.001 0.000 0.258 146 R C -0.487 175.727 176.300 -0.144 0.000 1.066 146 R CA -0.785 55.199 56.100 -0.194 0.000 1.045 146 R CB 0.819 30.920 30.300 -0.331 0.000 1.178 146 R HN 0.083 nan 8.270 nan 0.000 0.499 147 D N 0.750 121.080 120.400 -0.117 0.000 2.414 147 D HA 0.013 4.654 4.640 0.001 0.000 0.259 147 D C -0.324 175.922 176.300 -0.089 0.000 1.269 147 D CA -0.482 53.462 54.000 -0.094 0.000 1.028 147 D CB 0.434 41.185 40.800 -0.082 0.000 1.093 147 D HN 0.188 nan 8.370 nan 0.000 0.545 148 K N -0.384 119.966 120.400 -0.082 0.000 2.484 148 K HA 0.066 4.386 4.320 0.001 0.000 0.280 148 K C 0.235 176.810 176.600 -0.041 0.000 1.013 148 K CA -0.011 56.236 56.287 -0.067 0.000 1.029 148 K CB 0.131 32.562 32.500 -0.114 0.000 0.902 148 K HN 0.532 nan 8.250 nan 0.000 0.481 149 M N 1.916 121.522 119.600 0.010 0.000 2.409 149 M HA 0.278 4.759 4.480 0.001 0.000 0.329 149 M C 0.044 176.381 176.300 0.062 0.000 1.180 149 M CA -0.639 54.692 55.300 0.052 0.000 1.053 149 M CB 1.570 34.255 32.600 0.142 0.000 1.586 149 M HN 0.540 nan 8.290 nan 0.000 0.461 150 S N 0.232 115.965 115.700 0.055 0.000 2.569 150 S HA -0.000 4.471 4.470 0.001 0.000 0.274 150 S C 0.774 175.433 174.600 0.099 0.000 1.353 150 S CA 0.280 58.514 58.200 0.055 0.000 1.023 150 S CB 0.724 63.944 63.200 0.032 0.000 0.876 150 S HN 1.004 nan 8.310 nan 0.000 0.540 151 E N 1.069 121.343 120.200 0.123 0.000 2.160 151 E HA -0.246 4.105 4.350 0.001 0.000 0.195 151 E C 2.043 178.732 176.600 0.149 0.000 0.991 151 E CA 1.523 58.047 56.400 0.207 0.000 0.810 151 E CB -0.178 29.679 29.700 0.262 0.000 0.742 151 E HN 0.823 nan 8.360 nan 0.000 0.466 152 Q N -0.018 119.809 119.800 0.045 0.000 2.084 152 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 152 Q C 2.122 178.081 176.000 -0.068 0.000 0.978 152 Q CA 1.381 57.156 55.803 -0.047 0.000 0.844 152 Q CB 0.004 28.708 28.738 -0.056 0.000 0.898 152 Q HN 0.384 nan 8.270 nan 0.000 0.426 153 E N 0.100 120.282 120.200 -0.029 0.000 2.047 153 E HA -0.148 4.203 4.350 0.001 0.000 0.191 153 E C 1.901 178.483 176.600 -0.029 0.000 0.987 153 E CA 0.870 57.207 56.400 -0.104 0.000 0.799 153 E CB -0.040 29.666 29.700 0.010 0.000 0.752 153 E HN 0.305 nan 8.360 nan 0.000 0.449 154 A N 1.269 124.199 122.820 0.182 0.000 2.015 154 A HA -0.166 4.155 4.320 0.001 0.000 0.219 154 A C 2.034 179.822 177.584 0.339 0.000 1.163 154 A CA 1.185 53.421 52.037 0.332 0.000 0.646 154 A CB -0.368 18.807 19.000 0.293 0.000 0.806 154 A HN 0.071 nan 8.150 nan 0.000 0.448 155 R N -0.581 120.040 120.500 0.202 0.000 2.193 155 R HA 0.001 4.342 4.340 0.001 0.000 0.213 155 R C 2.277 178.558 176.300 -0.032 0.000 1.055 155 R CA 0.904 57.040 56.100 0.061 0.000 0.995 155 R CB -0.226 29.762 30.300 -0.521 0.000 0.893 155 R HN 0.502 nan 8.270 nan 0.000 0.459 156 R N -0.251 120.186 120.500 -0.104 0.000 2.073 156 R HA -0.088 4.253 4.340 0.001 0.000 0.229 156 R C 1.551 177.785 176.300 -0.109 0.000 1.120 156 R CA 1.204 57.188 56.100 -0.194 0.000 0.967 156 R CB -0.226 29.885 30.300 -0.315 0.000 0.862 156 R HN 0.163 nan 8.270 nan 0.000 0.436 157 F N 0.103 120.081 119.950 0.046 0.000 2.146 157 F HA -0.130 4.398 4.527 0.001 0.000 0.298 157 F C 2.108 177.955 175.800 0.078 0.000 1.096 157 F CA 0.905 58.931 58.000 0.043 0.000 1.275 157 F CB -0.843 38.211 39.000 0.091 0.000 1.008 157 F HN 0.024 nan 8.300 nan 0.000 0.480 158 F N 0.933 121.014 119.950 0.219 0.000 2.259 158 F HA -0.155 4.373 4.527 0.001 0.000 0.298 158 F C 2.247 178.172 175.800 0.207 0.000 1.088 158 F CA 1.361 59.493 58.000 0.219 0.000 1.358 158 F CB -0.518 38.675 39.000 0.320 0.000 1.040 158 F HN -0.011 nan 8.300 nan 0.000 0.505 159 Q N -0.218 119.601 119.800 0.032 0.000 2.083 159 Q HA -0.213 4.127 4.340 0.001 0.000 0.198 159 Q C 2.217 178.137 176.000 -0.133 0.000 0.969 159 Q CA 1.693 57.427 55.803 -0.115 0.000 0.838 159 Q CB -0.360 28.160 28.738 -0.363 0.000 0.900 159 Q HN 0.525 nan 8.270 nan 0.000 0.436 160 Q N 0.489 120.165 119.800 -0.206 0.000 2.045 160 Q HA -0.210 4.130 4.340 0.001 0.000 0.206 160 Q C 2.147 177.987 176.000 -0.266 0.000 0.991 160 Q CA 1.473 57.026 55.803 -0.417 0.000 0.851 160 Q CB -0.264 28.139 28.738 -0.559 0.000 0.911 160 Q HN 0.427 nan 8.270 nan 0.000 0.418 161 I N 0.538 121.000 120.570 -0.180 0.000 2.058 161 I HA -0.307 3.864 4.170 0.001 0.000 0.235 161 I C 2.248 178.228 176.117 -0.229 0.000 1.053 161 I CA 0.898 62.097 61.300 -0.167 0.000 1.313 161 I CB -0.530 37.382 38.000 -0.146 0.000 1.039 161 I HN 0.235 nan 8.210 nan 0.000 0.396 162 I N 0.656 121.012 120.570 -0.356 0.000 2.181 162 I HA -0.373 3.797 4.170 0.001 0.000 0.247 162 I C 2.828 178.824 176.117 -0.202 0.000 1.081 162 I CA 1.770 62.864 61.300 -0.344 0.000 1.340 162 I CB -1.450 36.283 38.000 -0.444 0.000 1.036 162 I HN 0.334 nan 8.210 nan 0.000 0.417 163 S N 0.439 116.081 115.700 -0.096 0.000 2.351 163 S HA -0.211 4.259 4.470 0.001 0.000 0.220 163 S C 2.264 176.752 174.600 -0.187 0.000 1.035 163 S CA 1.878 60.065 58.200 -0.021 0.000 1.031 163 S CB -0.272 62.988 63.200 0.100 0.000 0.928 163 S HN 0.510 nan 8.310 nan 0.000 0.433 164 A N 1.109 123.744 122.820 -0.309 0.000 1.859 164 A HA -0.098 4.222 4.320 0.001 0.000 0.217 164 A C 2.388 179.799 177.584 -0.287 0.000 1.198 164 A CA 2.253 53.960 52.037 -0.550 0.000 0.629 164 A CB -1.476 17.418 19.000 -0.177 0.000 0.830 164 A HN 0.494 nan 8.150 nan 0.000 0.446 165 V N 0.582 120.340 119.914 -0.260 0.000 2.278 165 V HA -0.314 3.807 4.120 0.001 0.000 0.251 165 V C 2.702 178.505 176.094 -0.486 0.000 1.062 165 V CA 2.463 64.534 62.300 -0.381 0.000 1.038 165 V CB -0.811 30.770 31.823 -0.404 0.000 0.646 165 V HN 0.728 nan 8.190 nan 0.000 0.447 166 E N -0.676 119.336 120.200 -0.314 0.000 2.153 166 E HA -0.256 4.095 4.350 0.001 0.000 0.194 166 E C 2.104 178.683 176.600 -0.035 0.000 0.988 166 E CA 1.661 57.940 56.400 -0.201 0.000 0.811 166 E CB -0.189 29.424 29.700 -0.145 0.000 0.746 166 E HN 0.786 nan 8.360 nan 0.000 0.466 167 Y N 0.040 120.257 120.300 -0.139 0.000 2.337 167 Y HA -0.138 4.413 4.550 0.001 0.000 0.293 167 Y C 2.421 178.383 175.900 0.103 0.000 1.123 167 Y CA 1.409 59.509 58.100 -0.001 0.000 1.201 167 Y CB -0.301 38.089 38.460 -0.117 0.000 1.011 167 Y HN 0.091 nan 8.280 nan 0.000 0.545 168 C N 0.165 119.461 119.300 -0.007 0.000 2.473 168 C HA -0.158 4.303 4.460 0.001 0.000 0.279 168 C C 2.497 177.536 174.990 0.083 0.000 1.250 168 C CA 1.557 60.575 59.018 -0.001 0.000 1.713 168 C CB -1.453 26.347 27.740 0.100 0.000 2.066 168 C HN 0.648 nan 8.230 nan 0.000 0.474 169 H N -0.185 118.876 119.070 -0.015 0.000 2.431 169 H HA -0.224 4.332 4.556 0.001 0.000 0.297 169 H C 2.391 177.695 175.328 -0.040 0.000 1.115 169 H CA 1.374 57.410 56.048 -0.020 0.000 1.277 169 H CB -0.120 29.624 29.762 -0.030 0.000 1.372 169 H HN 0.422 nan 8.280 nan 0.000 0.516 170 R N 0.354 120.888 120.500 0.058 0.000 2.280 170 R HA -0.056 4.285 4.340 0.001 0.000 0.207 170 R C 0.464 176.585 176.300 -0.297 0.000 1.043 170 R CA 0.568 56.614 56.100 -0.089 0.000 1.006 170 R CB 0.257 30.493 30.300 -0.107 0.000 0.885 170 R HN 0.495 nan 8.270 nan 0.000 0.467 171 H N 0.276 119.246 119.070 -0.166 0.000 2.472 171 H HA 0.155 4.711 4.556 0.001 0.000 0.287 171 H C -0.020 175.230 175.328 -0.130 0.000 1.112 171 H CA -0.234 55.702 56.048 -0.187 0.000 1.021 171 H CB 0.756 30.334 29.762 -0.306 0.000 1.635 171 H HN 0.014 nan 8.280 nan 0.000 0.559 172 K N 0.480 120.872 120.400 -0.014 0.000 2.971 172 K HA -0.211 4.109 4.320 0.001 0.000 0.265 172 K C 0.403 177.004 176.600 0.002 0.000 1.052 172 K CA 0.637 56.927 56.287 0.004 0.000 0.780 172 K CB -1.829 30.677 32.500 0.009 0.000 1.214 172 K HN 0.570 nan 8.250 nan 0.000 0.478 173 I N -1.280 119.270 120.570 -0.033 0.000 2.355 173 I HA 0.278 4.449 4.170 0.001 0.000 0.288 173 I C -0.199 175.978 176.117 0.101 0.000 0.999 173 I CA -0.909 60.327 61.300 -0.106 0.000 1.163 173 I CB 1.318 38.966 38.000 -0.587 0.000 1.316 173 I HN -0.195 nan 8.210 nan 0.000 0.454 174 V N 7.221 127.220 119.914 0.141 0.000 2.481 174 V HA 0.166 4.287 4.120 0.001 0.000 0.286 174 V C 0.917 177.147 176.094 0.228 0.000 1.042 174 V CA -0.187 62.237 62.300 0.207 0.000 0.928 174 V CB 1.346 33.213 31.823 0.074 0.000 0.986 174 V HN 0.876 nan 8.190 nan 0.000 0.462 175 H N 3.711 122.868 119.070 0.145 0.000 2.268 175 H HA 0.000 4.557 4.556 0.001 0.000 0.304 175 H C 1.614 176.968 175.328 0.044 0.000 1.064 175 H CA 2.280 58.350 56.048 0.037 0.000 1.316 175 H CB 0.135 29.820 29.762 -0.128 0.000 1.386 175 H HN 0.688 nan 8.280 nan 0.000 0.496 176 R N -1.862 118.783 120.500 0.241 0.000 3.603 176 R HA -0.169 4.172 4.340 0.001 0.000 0.479 176 R C -0.490 175.919 176.300 0.183 0.000 0.745 176 R CA 1.152 57.338 56.100 0.143 0.000 1.476 176 R CB -1.543 28.792 30.300 0.058 0.000 2.147 176 R HN 0.426 nan 8.270 nan 0.000 0.447 177 D N -0.102 120.530 120.400 0.387 0.000 2.914 177 D HA 0.166 4.806 4.640 0.001 0.000 0.349 177 D C -0.899 175.446 176.300 0.075 0.000 1.540 177 D CA -0.302 53.850 54.000 0.254 0.000 0.778 177 D CB 0.351 41.267 40.800 0.193 0.000 1.213 177 D HN -0.098 nan 8.370 nan 0.000 0.451 178 L N 1.916 123.020 121.223 -0.197 0.000 2.525 178 L HA 0.200 4.541 4.340 0.001 0.000 0.278 178 L C 0.683 177.402 176.870 -0.252 0.000 1.218 178 L CA 0.977 55.562 54.840 -0.425 0.000 0.878 178 L CB -0.095 41.777 42.059 -0.311 0.000 1.127 178 L HN 0.241 nan 8.230 nan 0.000 0.492 179 K N 2.568 122.764 120.400 -0.341 0.000 2.625 179 K HA 0.525 4.846 4.320 0.001 0.000 0.284 179 K C -3.029 173.340 176.600 -0.385 0.000 0.984 179 K CA -1.842 54.111 56.287 -0.556 0.000 0.865 179 K CB 0.986 33.254 32.500 -0.387 0.000 1.468 179 K HN 0.056 nan 8.250 nan 0.000 0.407 180 P HA -0.043 nan 4.420 nan 0.000 0.268 180 P C -0.327 176.950 177.300 -0.038 0.000 1.204 180 P CA 0.582 63.629 63.100 -0.090 0.000 0.768 180 P CB 0.515 32.267 31.700 0.087 0.000 0.842 181 E N 1.291 121.467 120.200 -0.041 0.000 4.316 181 E HA -0.202 4.148 4.350 0.001 0.000 0.408 181 E C -0.232 176.324 176.600 -0.073 0.000 0.555 181 E CA 0.627 56.973 56.400 -0.090 0.000 1.486 181 E CB -2.216 27.378 29.700 -0.176 0.000 1.914 181 E HN 0.287 nan 8.360 nan 0.000 0.337 182 N N 0.322 118.968 118.700 -0.090 0.000 2.227 182 N HA 0.322 5.062 4.740 0.001 0.000 0.196 182 N C -0.453 175.000 175.510 -0.095 0.000 1.142 182 N CA 0.409 53.412 53.050 -0.078 0.000 0.887 182 N CB 0.673 39.092 38.487 -0.113 0.000 1.022 182 N HN 0.260 nan 8.380 nan 0.000 0.500 183 L N 1.586 122.748 121.223 -0.102 0.000 2.276 183 L HA 0.474 4.815 4.340 0.001 0.000 0.286 183 L C -0.408 176.424 176.870 -0.063 0.000 1.024 183 L CA -0.353 54.432 54.840 -0.090 0.000 0.826 183 L CB 1.197 43.185 42.059 -0.117 0.000 1.211 183 L HN -0.188 nan 8.230 nan 0.000 0.422 184 L N 3.830 125.025 121.223 -0.046 0.000 2.331 184 L HA 0.655 4.996 4.340 0.001 0.000 0.268 184 L C -0.469 176.372 176.870 -0.047 0.000 1.015 184 L CA -0.850 53.961 54.840 -0.049 0.000 0.807 184 L CB 1.948 43.976 42.059 -0.053 0.000 1.293 184 L HN 0.447 nan 8.230 nan 0.000 0.451 185 L N 0.542 121.730 121.223 -0.059 0.000 2.408 185 L HA 0.283 4.623 4.340 0.001 0.000 0.268 185 L C -0.385 176.463 176.870 -0.037 0.000 0.986 185 L CA -0.701 54.111 54.840 -0.046 0.000 0.820 185 L CB 2.156 44.153 42.059 -0.103 0.000 1.303 185 L HN 0.711 nan 8.230 nan 0.000 0.411 186 D N 1.250 121.653 120.400 0.004 0.000 2.063 186 D HA -0.086 4.555 4.640 0.001 0.000 0.289 186 D C 0.873 177.154 176.300 -0.032 0.000 1.111 186 D CA 0.638 54.636 54.000 -0.003 0.000 1.023 186 D CB 0.235 41.069 40.800 0.056 0.000 1.152 186 D HN 0.667 nan 8.370 nan 0.000 0.465 187 E N -2.152 118.005 120.200 -0.071 0.000 2.364 187 E HA -0.029 4.322 4.350 0.001 0.000 0.203 187 E C 1.479 177.954 176.600 -0.209 0.000 0.888 187 E CA -0.132 56.167 56.400 -0.169 0.000 0.989 187 E CB -0.379 29.162 29.700 -0.266 0.000 0.985 187 E HN 0.452 nan 8.360 nan 0.000 0.499 188 H N 1.804 120.880 119.070 0.010 0.000 2.547 188 H HA 0.230 4.787 4.556 0.001 0.000 0.274 188 H C 0.323 175.660 175.328 0.014 0.000 1.024 188 H CA 0.576 56.627 56.048 0.006 0.000 1.155 188 H CB 0.146 29.904 29.762 -0.007 0.000 1.344 188 H HN 0.153 nan 8.280 nan 0.000 0.598 189 L N 1.045 122.319 121.223 0.085 0.000 3.548 189 L HA -0.232 4.109 4.340 0.001 0.000 0.443 189 L C -0.451 176.528 176.870 0.181 0.000 1.286 189 L CA 0.217 55.098 54.840 0.069 0.000 0.863 189 L CB -1.519 40.552 42.059 0.019 0.000 1.734 189 L HN 0.413 nan 8.230 nan 0.000 0.873 190 N N -0.087 118.728 118.700 0.192 0.000 2.473 190 N HA 0.477 5.218 4.740 0.001 0.000 0.291 190 N C 0.072 175.745 175.510 0.271 0.000 1.083 190 N CA -0.456 52.766 53.050 0.286 0.000 0.951 190 N CB 2.262 40.901 38.487 0.255 0.000 1.164 190 N HN -0.061 nan 8.380 nan 0.000 0.480 191 V N 2.590 122.720 119.914 0.359 0.000 2.686 191 V HA 0.162 4.282 4.120 0.001 0.000 0.295 191 V C 0.327 176.595 176.094 0.291 0.000 1.055 191 V CA 0.074 62.509 62.300 0.225 0.000 1.050 191 V CB 0.617 32.518 31.823 0.130 0.000 0.984 191 V HN 0.454 nan 8.190 nan 0.000 0.482 192 K N 5.172 125.652 120.400 0.134 0.000 2.640 192 K HA 0.491 4.812 4.320 0.001 0.000 0.245 192 K C -0.844 175.798 176.600 0.069 0.000 0.962 192 K CA -0.432 55.928 56.287 0.121 0.000 0.896 192 K CB 2.161 34.704 32.500 0.072 0.000 1.147 192 K HN 0.495 nan 8.250 nan 0.000 0.445 193 I N 1.760 122.377 120.570 0.079 0.000 2.648 193 I HA -0.057 4.113 4.170 0.001 0.000 0.284 193 I C 1.163 177.339 176.117 0.098 0.000 1.153 193 I CA 0.377 61.686 61.300 0.014 0.000 1.426 193 I CB 0.982 38.962 38.000 -0.033 0.000 1.381 193 I HN 0.729 nan 8.210 nan 0.000 0.571 194 A N 3.673 126.528 122.820 0.059 0.000 2.340 194 A HA 0.149 4.469 4.320 0.001 0.000 0.213 194 A C 0.993 178.699 177.584 0.203 0.000 1.299 194 A CA -0.035 52.089 52.037 0.145 0.000 0.994 194 A CB 0.036 19.082 19.000 0.076 0.000 1.132 194 A HN 0.677 nan 8.150 nan 0.000 0.519 195 D N -1.365 119.107 120.400 0.121 0.000 2.525 195 D HA 0.542 5.182 4.640 0.001 0.000 0.261 195 D C -0.031 176.357 176.300 0.147 0.000 1.379 195 D CA 0.890 54.958 54.000 0.114 0.000 1.074 195 D CB 0.013 40.872 40.800 0.099 0.000 0.939 195 D HN 0.159 nan 8.370 nan 0.000 0.272 214 S N 1.952 117.727 115.700 0.125 0.000 2.501 214 S HA 0.879 5.350 4.470 0.001 0.000 0.301 214 S C -2.154 172.563 174.600 0.194 0.000 1.096 214 S CA -1.442 56.861 58.200 0.171 0.000 1.063 214 S CB 3.154 66.516 63.200 0.269 0.000 1.042 214 S HN 0.272 nan 8.310 nan 0.000 0.494 215 P HA 0.319 nan 4.420 nan 0.000 0.302 215 P C -0.111 177.289 177.300 0.167 0.000 1.455 215 P CA -0.314 62.905 63.100 0.198 0.000 1.200 215 P CB -0.035 31.821 31.700 0.259 0.000 1.586 216 N N -0.249 118.505 118.700 0.091 0.000 2.494 216 N HA -0.042 4.699 4.740 0.001 0.000 0.182 216 N C 0.514 175.952 175.510 -0.119 0.000 1.076 216 N CA 0.727 53.750 53.050 -0.045 0.000 0.908 216 N CB -0.165 38.202 38.487 -0.200 0.000 0.967 216 N HN 0.299 nan 8.380 nan 0.000 0.449 217 Y N 0.984 121.407 120.300 0.205 0.000 2.457 217 Y HA 0.341 4.892 4.550 0.002 0.000 0.263 217 Y C 1.085 177.166 175.900 0.303 0.000 1.164 217 Y CA -0.617 57.630 58.100 0.246 0.000 1.274 217 Y CB 0.264 38.821 38.460 0.161 0.000 1.097 217 Y HN -0.058 nan 8.280 nan 0.000 0.523 218 A N 1.110 124.109 122.820 0.298 0.000 2.331 218 A HA 0.702 5.023 4.320 0.001 0.000 0.283 218 A C 0.497 177.958 177.584 -0.205 0.000 1.142 218 A CA -0.360 51.743 52.037 0.111 0.000 0.812 218 A CB 0.005 19.044 19.000 0.064 0.000 1.074 218 A HN 0.309 nan 8.150 nan 0.000 0.497 219 A N 3.936 126.465 122.820 -0.485 0.000 2.448 219 A HA 0.478 4.799 4.320 0.001 0.000 0.239 219 A C -1.281 175.775 177.584 -0.879 0.000 1.080 219 A CA -0.805 50.489 52.037 -1.238 0.000 0.779 219 A CB -0.414 18.204 19.000 -0.636 0.000 1.026 219 A HN 0.608 nan 8.150 nan 0.000 0.499 220 P HA -0.246 nan 4.420 nan 0.000 0.216 220 P C 1.335 178.411 177.300 -0.372 0.000 1.157 220 P CA 1.970 64.722 63.100 -0.579 0.000 0.880 220 P CB 0.028 31.422 31.700 -0.511 0.000 0.791 221 E N -0.558 119.444 120.200 -0.331 0.000 2.150 221 E HA -0.097 4.253 4.350 0.001 0.000 0.193 221 E C 1.937 178.417 176.600 -0.200 0.000 0.985 221 E CA 1.256 57.526 56.400 -0.216 0.000 0.814 221 E CB -1.320 28.280 29.700 -0.167 0.000 0.752 221 E HN 0.107 nan 8.360 nan 0.000 0.466 222 V N 1.862 121.645 119.914 -0.219 0.000 2.379 222 V HA -0.200 3.921 4.120 0.001 0.000 0.245 222 V C 2.566 178.552 176.094 -0.180 0.000 1.044 222 V CA 1.070 63.269 62.300 -0.170 0.000 1.036 222 V CB -0.382 31.361 31.823 -0.133 0.000 0.664 222 V HN 0.205 nan 8.190 nan 0.000 0.453 223 I N 1.306 121.741 120.570 -0.225 0.000 2.248 223 I HA -0.240 3.930 4.170 0.001 0.000 0.248 223 I C 2.664 178.589 176.117 -0.320 0.000 1.107 223 I CA 2.374 63.511 61.300 -0.272 0.000 1.373 223 I CB -1.183 36.662 38.000 -0.258 0.000 1.055 223 I HN 0.550 nan 8.210 nan 0.000 0.418 224 S N 0.033 115.582 115.700 -0.252 0.000 2.335 224 S HA 0.074 4.544 4.470 0.001 0.000 0.217 224 S C 1.884 176.380 174.600 -0.173 0.000 1.032 224 S CA 1.014 59.086 58.200 -0.213 0.000 0.985 224 S CB -0.457 62.645 63.200 -0.164 0.000 0.896 224 S HN 0.529 nan 8.310 nan 0.000 0.445 225 G N 0.762 109.475 108.800 -0.145 0.000 2.201 225 G HA2 -0.166 3.795 3.960 0.001 0.000 0.212 225 G HA3 -0.166 3.795 3.960 0.001 0.000 0.212 225 G C 1.009 175.858 174.900 -0.086 0.000 0.994 225 G CA 0.776 45.810 45.100 -0.110 0.000 0.644 225 G HN 1.057 nan 8.290 nan 0.000 0.508 226 K N -0.138 120.210 120.400 -0.086 0.000 2.428 226 K HA 0.085 4.405 4.320 0.001 0.000 0.202 226 K C 1.648 178.228 176.600 -0.033 0.000 1.039 226 K CA 2.432 58.684 56.287 -0.059 0.000 0.935 226 K CB -0.547 31.915 32.500 -0.063 0.000 0.744 226 K HN 1.833 nan 8.250 nan 0.000 0.500 227 L N -4.529 116.668 121.223 -0.044 0.000 7.855 227 L HA -0.249 4.091 4.340 0.001 0.000 0.097 227 L C 0.574 177.444 176.870 -0.000 0.000 1.202 227 L CA 0.465 55.294 54.840 -0.018 0.000 1.379 227 L CB -1.001 41.082 42.059 0.041 0.000 2.900 227 L HN 0.600 nan 8.230 nan 0.000 1.196 228 Y N 1.040 121.323 120.300 -0.029 0.000 2.792 228 Y HA 0.015 4.565 4.550 0.001 0.000 0.395 228 Y C 0.593 176.475 175.900 -0.029 0.000 1.183 228 Y CA 0.863 58.948 58.100 -0.024 0.000 1.600 228 Y CB -0.020 38.428 38.460 -0.021 0.000 1.074 228 Y HN 0.416 nan 8.280 nan 0.000 0.521 229 A N 6.413 128.735 122.820 -0.829 0.000 2.478 229 A HA 0.602 4.922 4.320 0.001 0.000 0.327 229 A C 0.827 177.883 177.584 -0.880 0.000 1.431 229 A CA 0.052 51.733 52.037 -0.594 0.000 1.014 229 A CB -0.325 18.444 19.000 -0.384 0.000 1.143 229 A HN 0.976 nan 8.150 nan 0.000 0.532 230 G N 1.868 110.439 108.800 -0.380 0.000 2.489 230 G HA2 0.420 4.381 3.960 0.001 0.000 0.271 230 G HA3 0.420 4.381 3.960 0.001 0.000 0.271 230 G C -1.584 173.254 174.900 -0.104 0.000 1.427 230 G CA -0.778 44.298 45.100 -0.040 0.000 1.057 230 G HN 0.388 nan 8.290 nan 0.000 0.532 231 P HA 0.086 nan 4.420 nan 0.000 0.231 231 P C 1.202 178.473 177.300 -0.049 0.000 1.168 231 P CA 0.745 63.657 63.100 -0.314 0.000 0.779 231 P CB 0.205 31.463 31.700 -0.737 0.000 0.844 232 E N -0.340 119.863 120.200 0.005 0.000 2.147 232 E HA -0.171 4.180 4.350 0.001 0.000 0.199 232 E C 1.942 178.617 176.600 0.125 0.000 1.005 232 E CA 1.014 57.461 56.400 0.078 0.000 0.810 232 E CB -1.386 28.356 29.700 0.070 0.000 0.736 232 E HN 0.041 nan 8.360 nan 0.000 0.460 233 V N 1.268 121.225 119.914 0.072 0.000 2.407 233 V HA -0.240 3.881 4.120 0.001 0.000 0.248 233 V C 1.307 177.505 176.094 0.173 0.000 1.055 233 V CA 2.045 64.394 62.300 0.083 0.000 1.049 233 V CB -0.257 31.555 31.823 -0.019 0.000 0.662 233 V HN 0.234 nan 8.190 nan 0.000 0.455 234 D N -0.752 119.758 120.400 0.184 0.000 2.219 234 D HA -0.096 4.545 4.640 0.001 0.000 0.205 234 D C 2.068 178.485 176.300 0.196 0.000 0.970 234 D CA 1.007 55.132 54.000 0.209 0.000 0.851 234 D CB -0.072 40.904 40.800 0.293 0.000 0.943 234 D HN 0.339 nan 8.370 nan 0.000 0.488 235 V N 0.598 120.638 119.914 0.212 0.000 2.307 235 V HA -0.172 3.948 4.120 0.001 0.000 0.245 235 V C 2.146 178.357 176.094 0.196 0.000 1.045 235 V CA 1.113 63.518 62.300 0.176 0.000 1.024 235 V CB -0.402 31.512 31.823 0.151 0.000 0.651 235 V HN 0.387 nan 8.190 nan 0.000 0.449 236 W N 1.159 122.506 121.300 0.077 0.000 2.315 236 W HA -0.269 4.391 4.660 0.001 0.000 0.323 236 W C 2.621 179.200 176.519 0.099 0.000 1.233 236 W CA 2.483 59.872 57.345 0.074 0.000 1.267 236 W CB -0.800 28.693 29.460 0.055 0.000 1.160 236 W HN 0.300 nan 8.180 nan 0.000 0.474 237 S N 0.083 116.060 115.700 0.462 0.000 2.374 237 S HA -0.253 4.217 4.470 0.001 0.000 0.227 237 S C 1.889 176.623 174.600 0.223 0.000 1.037 237 S CA 1.770 60.188 58.200 0.364 0.000 1.024 237 S CB -0.922 62.429 63.200 0.252 0.000 0.861 237 S HN 0.380 nan 8.310 nan 0.000 0.456 238 C N 0.926 120.330 119.300 0.172 0.000 2.450 238 C HA 0.073 4.534 4.460 0.001 0.000 0.279 238 C C 2.821 177.961 174.990 0.250 0.000 1.335 238 C CA 0.413 59.554 59.018 0.205 0.000 1.749 238 C CB -1.590 26.256 27.740 0.177 0.000 1.963 238 C HN 0.736 nan 8.230 nan 0.000 0.501 239 G N -0.094 108.753 108.800 0.079 0.000 2.484 239 G HA2 -0.068 3.893 3.960 0.001 0.000 0.218 239 G HA3 -0.068 3.893 3.960 0.001 0.000 0.218 239 G C 1.538 176.354 174.900 -0.140 0.000 1.130 239 G CA 1.156 46.205 45.100 -0.086 0.000 0.784 239 G HN 0.426 nan 8.290 nan 0.000 0.543 240 V N 0.855 120.721 119.914 -0.079 0.000 2.649 240 V HA -0.002 4.119 4.120 0.001 0.000 0.248 240 V C 2.666 178.866 176.094 0.177 0.000 1.054 240 V CA 0.874 63.149 62.300 -0.041 0.000 1.073 240 V CB -0.235 31.598 31.823 0.018 0.000 0.699 240 V HN 0.362 nan 8.190 nan 0.000 0.463 241 I N -0.237 120.487 120.570 0.257 0.000 2.252 241 I HA -0.221 3.950 4.170 0.001 0.000 0.245 241 I C 2.396 178.629 176.117 0.192 0.000 1.102 241 I CA 1.262 62.709 61.300 0.246 0.000 1.385 241 I CB -0.382 37.733 38.000 0.192 0.000 1.064 241 I HN 0.293 nan 8.210 nan 0.000 0.414 242 L N 0.350 121.654 121.223 0.135 0.000 1.994 242 L HA -0.279 4.061 4.340 0.001 0.000 0.208 242 L C 2.516 179.369 176.870 -0.028 0.000 1.071 242 L CA 1.943 56.759 54.840 -0.040 0.000 0.745 242 L CB -1.043 40.759 42.059 -0.428 0.000 0.892 242 L HN 0.227 nan 8.230 nan 0.000 0.431 243 Y N -0.696 119.500 120.300 -0.173 0.000 2.102 243 Y HA -0.328 4.223 4.550 0.002 0.000 0.280 243 Y C 2.375 178.224 175.900 -0.085 0.000 1.178 243 Y CA 2.536 60.527 58.100 -0.183 0.000 1.146 243 Y CB -0.333 37.958 38.460 -0.283 0.000 0.968 243 Y HN 0.057 nan 8.280 nan 0.000 0.504 244 V N 0.324 120.374 119.914 0.226 0.000 2.490 244 V HA -0.358 3.763 4.120 0.001 0.000 0.250 244 V C 2.258 178.409 176.094 0.094 0.000 1.061 244 V CA 2.182 64.591 62.300 0.182 0.000 1.064 244 V CB -0.562 31.393 31.823 0.220 0.000 0.670 244 V HN 0.514 nan 8.190 nan 0.000 0.461 245 M N -1.236 118.423 119.600 0.099 0.000 2.156 245 M HA -0.093 4.387 4.480 0.001 0.000 0.264 245 M C 2.104 178.456 176.300 0.086 0.000 1.067 245 M CA 1.549 56.917 55.300 0.113 0.000 1.131 245 M CB -0.307 32.403 32.600 0.183 0.000 1.368 245 M HN 0.266 nan 8.290 nan 0.000 0.416 246 L N -0.607 120.637 121.223 0.035 0.000 2.109 246 L HA -0.142 4.199 4.340 0.001 0.000 0.207 246 L C 2.201 179.097 176.870 0.043 0.000 1.086 246 L CA 1.621 56.474 54.840 0.023 0.000 0.760 246 L CB -0.715 41.293 42.059 -0.085 0.000 0.910 246 L HN 0.397 nan 8.230 nan 0.000 0.437 247 C N -2.516 116.745 119.300 -0.065 0.000 2.791 247 C HA 0.237 4.698 4.460 0.001 0.000 0.288 247 C C 1.619 176.629 174.990 0.034 0.000 1.271 247 C CA -0.512 58.501 59.018 -0.009 0.000 1.726 247 C CB -0.072 27.446 27.740 -0.370 0.000 2.145 247 C HN 0.523 nan 8.230 nan 0.000 0.572 248 R N -0.003 120.508 120.500 0.020 0.000 3.875 248 R HA -0.160 4.180 4.340 0.001 0.000 0.321 248 R C -0.204 176.116 176.300 0.033 0.000 1.196 248 R CA 0.790 56.898 56.100 0.014 0.000 0.868 248 R CB -1.197 29.095 30.300 -0.015 0.000 1.333 248 R HN 0.610 nan 8.270 nan 0.000 0.522 249 R N -0.169 120.378 120.500 0.078 0.000 2.771 249 R HA 0.477 4.818 4.340 0.001 0.000 0.274 249 R C -0.429 175.997 176.300 0.210 0.000 0.987 249 R CA -0.952 55.217 56.100 0.114 0.000 0.908 249 R CB 1.549 31.920 30.300 0.118 0.000 1.213 249 R HN -0.068 nan 8.270 nan 0.000 0.468 250 L N 3.279 124.553 121.223 0.086 0.000 2.350 250 L HA 0.267 4.607 4.340 0.001 0.000 0.275 250 L C -1.439 175.261 176.870 -0.284 0.000 1.099 250 L CA -1.745 53.059 54.840 -0.061 0.000 0.808 250 L CB 1.219 43.210 42.059 -0.113 0.000 1.149 250 L HN 0.400 nan 8.230 nan 0.000 0.442 251 P HA -0.142 nan 4.420 nan 0.000 0.215 251 P C 0.889 177.679 177.300 -0.851 0.000 1.153 251 P CA 1.752 64.009 63.100 -1.405 0.000 0.853 251 P CB 0.183 30.597 31.700 -2.144 0.000 0.788 252 F N -2.624 117.178 119.950 -0.246 0.000 2.637 252 F HA 0.181 4.708 4.527 0.001 0.000 0.284 252 F C 0.610 176.350 175.800 -0.101 0.000 1.105 252 F CA -0.642 57.284 58.000 -0.123 0.000 1.356 252 F CB -0.398 38.555 39.000 -0.079 0.000 1.096 252 F HN -0.285 nan 8.300 nan 0.000 0.616 253 D N 2.623 123.042 120.400 0.032 0.000 7.011 253 D HA -0.220 4.421 4.640 0.001 0.000 0.125 253 D C -0.588 175.710 176.300 -0.003 0.000 1.093 253 D CA 1.209 55.203 54.000 -0.010 0.000 0.765 253 D CB -0.061 40.723 40.800 -0.026 0.000 1.507 253 D HN 0.309 nan 8.370 nan 0.000 0.865 254 D N 2.640 123.023 120.400 -0.029 0.000 2.736 254 D HA 0.088 4.729 4.640 0.001 0.000 0.223 254 D C 0.257 176.528 176.300 -0.048 0.000 1.231 254 D CA -0.427 53.555 54.000 -0.030 0.000 0.818 254 D CB 1.070 41.853 40.800 -0.029 0.000 1.587 254 D HN 0.338 nan 8.370 nan 0.000 0.463 255 E N 0.030 120.211 120.200 -0.031 0.000 2.347 255 E HA -0.026 4.325 4.350 0.001 0.000 0.196 255 E C 0.377 176.952 176.600 -0.041 0.000 1.008 255 E CA 0.419 56.801 56.400 -0.029 0.000 0.852 255 E CB 0.314 30.006 29.700 -0.013 0.000 0.783 255 E HN 0.070 nan 8.360 nan 0.000 0.505 256 S N 0.698 116.367 115.700 -0.050 0.000 2.410 256 S HA 0.122 4.592 4.470 0.001 0.000 0.304 256 S C 1.288 175.820 174.600 -0.113 0.000 1.095 256 S CA -0.625 57.541 58.200 -0.056 0.000 1.089 256 S CB 0.219 63.400 63.200 -0.032 0.000 0.968 256 S HN 0.069 nan 8.310 nan 0.000 0.480 257 I N 7.123 127.618 120.570 -0.126 0.000 2.145 257 I HA -0.112 4.058 4.170 0.001 0.000 0.244 257 I C -0.749 175.235 176.117 -0.221 0.000 1.075 257 I CA 1.546 62.701 61.300 -0.243 0.000 1.332 257 I CB -2.361 35.593 38.000 -0.078 0.000 1.033 257 I HN 0.523 nan 8.210 nan 0.000 0.410 258 P HA -0.071 nan 4.420 nan 0.000 0.215 258 P C 2.244 179.548 177.300 0.007 0.000 1.157 258 P CA 1.087 64.216 63.100 0.049 0.000 0.863 258 P CB -0.084 31.642 31.700 0.043 0.000 0.787 259 V N -0.103 119.794 119.914 -0.029 0.000 2.287 259 V HA -0.245 3.876 4.120 0.001 0.000 0.248 259 V C 2.505 178.570 176.094 -0.047 0.000 1.053 259 V CA 1.719 64.006 62.300 -0.022 0.000 1.027 259 V CB -1.417 30.395 31.823 -0.019 0.000 0.646 259 V HN 0.024 nan 8.190 nan 0.000 0.447 260 L N -0.219 120.923 121.223 -0.136 0.000 1.963 260 L HA -0.220 4.121 4.340 0.001 0.000 0.220 260 L C 2.225 178.989 176.870 -0.177 0.000 1.076 260 L CA 2.336 57.052 54.840 -0.207 0.000 0.772 260 L CB -0.836 40.978 42.059 -0.410 0.000 0.892 260 L HN 0.266 nan 8.230 nan 0.000 0.435 261 F N 0.043 119.964 119.950 -0.047 0.000 2.269 261 F HA -0.160 4.366 4.527 -0.001 0.000 0.301 261 F C 2.528 178.268 175.800 -0.100 0.000 1.082 261 F CA 1.517 59.465 58.000 -0.088 0.000 1.360 261 F CB -0.900 38.056 39.000 -0.073 0.000 1.041 261 F HN 0.204 nan 8.300 nan 0.000 0.512 262 K N 0.316 120.768 120.400 0.087 0.000 2.057 262 K HA -0.163 4.158 4.320 0.001 0.000 0.206 262 K C 1.879 178.483 176.600 0.007 0.000 1.050 262 K CA 1.340 57.651 56.287 0.039 0.000 0.935 262 K CB -0.115 32.407 32.500 0.037 0.000 0.715 262 K HN 0.124 nan 8.250 nan 0.000 0.439 263 N N 1.185 119.890 118.700 0.007 0.000 2.120 263 N HA -0.137 4.603 4.740 0.001 0.000 0.188 263 N C 1.893 177.300 175.510 -0.171 0.000 1.024 263 N CA 1.230 54.303 53.050 0.038 0.000 0.852 263 N CB -0.189 38.394 38.487 0.159 0.000 1.003 263 N HN 0.263 nan 8.380 nan 0.000 0.424 264 I N 0.754 121.103 120.570 -0.368 0.000 2.163 264 I HA -0.232 3.939 4.170 0.001 0.000 0.240 264 I C 2.306 178.212 176.117 -0.352 0.000 1.081 264 I CA 1.163 62.047 61.300 -0.692 0.000 1.353 264 I CB -0.464 37.255 38.000 -0.468 0.000 1.054 264 I HN 0.147 nan 8.210 nan 0.000 0.407 265 S N 0.418 116.001 115.700 -0.195 0.000 2.465 265 S HA -0.169 4.302 4.470 0.001 0.000 0.241 265 S C 1.316 175.876 174.600 -0.067 0.000 1.000 265 S CA 1.653 59.764 58.200 -0.148 0.000 0.964 265 S CB -0.680 62.462 63.200 -0.096 0.000 0.763 265 S HN 0.530 nan 8.310 nan 0.000 0.512 266 N N 0.143 118.833 118.700 -0.016 0.000 2.184 266 N HA 0.366 5.106 4.740 0.001 0.000 0.206 266 N C 0.719 176.312 175.510 0.139 0.000 1.151 266 N CA 0.261 53.342 53.050 0.051 0.000 0.878 266 N CB 0.760 39.275 38.487 0.047 0.000 1.014 266 N HN 0.490 nan 8.380 nan 0.000 0.512 267 G N 1.046 109.971 108.800 0.209 0.000 2.305 267 G HA2 -0.255 3.706 3.960 0.001 0.000 0.287 267 G HA3 -0.255 3.706 3.960 0.001 0.000 0.287 267 G C -0.189 175.032 174.900 0.535 0.000 1.036 267 G CA 0.034 45.413 45.100 0.465 0.000 0.887 267 G HN 0.164 nan 8.290 nan 0.000 0.505 268 V N 1.227 121.412 119.914 0.453 0.000 2.356 268 V HA 0.592 4.713 4.120 0.001 0.000 0.258 268 V C 0.305 176.681 176.094 0.470 0.000 1.065 268 V CA 0.354 62.852 62.300 0.330 0.000 0.935 268 V CB -0.630 31.302 31.823 0.181 0.000 1.061 268 V HN 0.671 nan 8.190 nan 0.000 0.484 269 Y N 1.838 122.192 120.300 0.090 0.000 2.705 269 Y HA 0.786 5.336 4.550 0.001 0.000 0.332 269 Y C -0.556 175.289 175.900 -0.093 0.000 1.221 269 Y CA -1.189 56.833 58.100 -0.131 0.000 1.059 269 Y CB 1.798 39.913 38.460 -0.576 0.000 1.298 269 Y HN 0.129 nan 8.280 nan 0.000 0.459 270 T N 2.808 117.360 114.554 -0.004 0.000 2.812 270 T HA 0.502 4.852 4.350 0.001 0.000 0.282 270 T C -0.989 173.783 174.700 0.120 0.000 0.990 270 T CA -0.606 61.473 62.100 -0.036 0.000 0.960 270 T CB 0.730 69.595 68.868 -0.005 0.000 0.948 270 T HN 0.567 nan 8.240 nan 0.000 0.438 271 L N 5.727 126.937 121.223 -0.022 0.000 2.255 271 L HA 0.365 4.706 4.340 0.001 0.000 0.289 271 L C -1.908 174.843 176.870 -0.198 0.000 1.046 271 L CA -2.005 52.801 54.840 -0.057 0.000 0.816 271 L CB 0.775 42.780 42.059 -0.090 0.000 1.197 271 L HN 0.371 nan 8.230 nan 0.000 0.427 272 P HA 0.001 nan 4.420 nan 0.000 0.265 272 P C 0.183 177.206 177.300 -0.462 0.000 1.187 272 P CA 0.043 62.858 63.100 -0.475 0.000 0.766 272 P CB 0.609 31.666 31.700 -1.071 0.000 0.820 273 K N 1.649 121.910 120.400 -0.232 0.000 2.362 273 K HA -0.080 4.241 4.320 0.001 0.000 0.200 273 K C 1.444 177.987 176.600 -0.096 0.000 1.046 273 K CA 1.114 57.321 56.287 -0.133 0.000 0.952 273 K CB -0.429 32.046 32.500 -0.041 0.000 0.753 273 K HN 0.560 nan 8.250 nan 0.000 0.466 274 F N 0.200 120.112 119.950 -0.064 0.000 2.710 274 F HA 0.162 4.689 4.527 0.001 0.000 0.298 274 F C 0.262 176.018 175.800 -0.073 0.000 1.137 274 F CA -0.568 57.396 58.000 -0.060 0.000 1.444 274 F CB -0.427 38.538 39.000 -0.058 0.000 1.111 274 F HN -0.273 nan 8.300 nan 0.000 0.580 275 L N 1.771 122.725 121.223 -0.449 0.000 2.467 275 L HA 0.170 4.510 4.340 0.001 0.000 0.270 275 L C 0.975 177.772 176.870 -0.122 0.000 1.205 275 L CA -0.440 54.231 54.840 -0.282 0.000 0.828 275 L CB 0.534 42.333 42.059 -0.433 0.000 1.101 275 L HN 0.399 nan 8.230 nan 0.000 0.479 276 S N 2.553 118.210 115.700 -0.072 0.000 2.585 276 S HA 0.297 4.768 4.470 0.001 0.000 0.273 276 S C -1.764 172.772 174.600 -0.107 0.000 1.339 276 S CA -0.918 57.261 58.200 -0.035 0.000 1.028 276 S CB 0.616 63.850 63.200 0.056 0.000 0.906 276 S HN 0.528 nan 8.310 nan 0.000 0.528 277 P HA -0.040 nan 4.420 nan 0.000 0.217 277 P C 1.593 178.831 177.300 -0.103 0.000 1.151 277 P CA 1.769 64.829 63.100 -0.067 0.000 0.849 277 P CB -0.413 31.278 31.700 -0.015 0.000 0.787 278 G N -0.595 108.151 108.800 -0.090 0.000 2.408 278 G HA2 -0.097 3.864 3.960 0.001 0.000 0.215 278 G HA3 -0.097 3.864 3.960 0.001 0.000 0.215 278 G C 1.600 176.174 174.900 -0.545 0.000 1.156 278 G CA 0.774 45.809 45.100 -0.107 0.000 0.793 278 G HN 0.324 nan 8.290 nan 0.000 0.535 279 A N 1.399 123.674 122.820 -0.908 0.000 1.841 279 A HA 0.322 4.642 4.320 0.001 0.000 0.214 279 A C 2.833 180.049 177.584 -0.613 0.000 1.195 279 A CA 2.261 53.599 52.037 -1.164 0.000 0.611 279 A CB -0.990 17.457 19.000 -0.921 0.000 0.835 279 A HN 0.746 nan 8.150 nan 0.000 0.443 280 A N -0.436 122.146 122.820 -0.397 0.000 1.908 280 A HA 0.077 4.398 4.320 0.001 0.000 0.218 280 A C 2.447 179.916 177.584 -0.190 0.000 1.181 280 A CA 2.037 53.920 52.037 -0.256 0.000 0.627 280 A CB -1.571 17.308 19.000 -0.202 0.000 0.818 280 A HN 0.904 nan 8.150 nan 0.000 0.445 281 G N -0.668 108.024 108.800 -0.179 0.000 2.517 281 G HA2 -0.191 3.770 3.960 0.001 0.000 0.222 281 G HA3 -0.191 3.770 3.960 0.001 0.000 0.222 281 G C 1.410 176.246 174.900 -0.106 0.000 1.109 281 G CA 1.462 46.496 45.100 -0.111 0.000 0.746 281 G HN 0.412 nan 8.290 nan 0.000 0.576 282 L N 0.266 121.377 121.223 -0.187 0.000 2.121 282 L HA 0.344 4.685 4.340 0.001 0.000 0.200 282 L C 2.768 179.551 176.870 -0.145 0.000 1.077 282 L CA 0.805 55.556 54.840 -0.148 0.000 0.766 282 L CB -0.673 41.252 42.059 -0.222 0.000 0.931 282 L HN 0.213 nan 8.230 nan 0.000 0.452 283 I N -0.109 120.330 120.570 -0.219 0.000 2.143 283 I HA -0.429 3.742 4.170 0.001 0.000 0.245 283 I C 2.433 178.491 176.117 -0.099 0.000 1.068 283 I CA 1.736 62.925 61.300 -0.185 0.000 1.326 283 I CB -0.443 37.458 38.000 -0.164 0.000 1.028 283 I HN 0.270 nan 8.210 nan 0.000 0.412 284 K N 0.685 121.067 120.400 -0.029 0.000 2.218 284 K HA -0.159 4.161 4.320 0.001 0.000 0.205 284 K C 1.981 178.600 176.600 0.032 0.000 1.046 284 K CA 1.414 57.733 56.287 0.053 0.000 0.933 284 K CB 0.047 32.556 32.500 0.014 0.000 0.728 284 K HN 0.322 nan 8.250 nan 0.000 0.454 285 R N -1.213 119.282 120.500 -0.007 0.000 2.308 285 R HA 0.188 4.528 4.340 0.001 0.000 0.202 285 R C 1.854 178.159 176.300 0.008 0.000 0.898 285 R CA 0.115 56.223 56.100 0.013 0.000 1.046 285 R CB 0.224 30.534 30.300 0.016 0.000 1.026 285 R HN 0.208 nan 8.270 nan 0.000 0.512 286 M N 0.420 119.991 119.600 -0.047 0.000 2.357 286 M HA 0.074 4.555 4.480 0.001 0.000 0.266 286 M C 0.899 177.094 176.300 -0.176 0.000 1.095 286 M CA 1.099 56.360 55.300 -0.065 0.000 1.156 286 M CB 0.348 32.895 32.600 -0.088 0.000 1.365 286 M HN 0.007 nan 8.290 nan 0.000 0.447 287 L N 1.885 122.914 121.223 -0.322 0.000 2.934 287 L HA 0.232 4.573 4.340 0.001 0.000 0.233 287 L C -0.549 176.298 176.870 -0.039 0.000 1.358 287 L CA -0.496 53.980 54.840 -0.607 0.000 1.233 287 L CB -0.410 41.154 42.059 -0.825 0.000 1.594 287 L HN 0.140 nan 8.230 nan 0.000 0.439 288 I N 0.344 121.004 120.570 0.150 0.000 2.304 288 I HA 0.063 4.233 4.170 0.001 0.000 0.291 288 I C 1.509 177.866 176.117 0.400 0.000 1.018 288 I CA -0.011 61.436 61.300 0.244 0.000 1.260 288 I CB 1.565 39.660 38.000 0.158 0.000 1.390 288 I HN 0.013 nan 8.210 nan 0.000 0.475 289 V N 5.554 125.690 119.914 0.370 0.000 2.282 289 V HA -0.216 3.905 4.120 0.001 0.000 0.249 289 V C 1.335 177.499 176.094 0.117 0.000 1.057 289 V CA 1.386 63.833 62.300 0.245 0.000 1.032 289 V CB -0.585 31.321 31.823 0.138 0.000 0.645 289 V HN 0.796 nan 8.190 nan 0.000 0.447 290 N N 0.961 119.725 118.700 0.107 0.000 2.405 290 N HA 0.063 4.804 4.740 0.001 0.000 0.260 290 N C -1.861 173.700 175.510 0.085 0.000 1.152 290 N CA -1.607 51.484 53.050 0.068 0.000 0.948 290 N CB 1.647 40.168 38.487 0.058 0.000 1.111 290 N HN 0.111 nan 8.380 nan 0.000 0.485 291 P HA -0.084 nan 4.420 nan 0.000 0.225 291 P C 1.310 178.655 177.300 0.074 0.000 1.148 291 P CA 0.402 63.550 63.100 0.079 0.000 0.779 291 P CB 0.437 32.167 31.700 0.050 0.000 0.780 292 L N -0.411 120.848 121.223 0.061 0.000 2.109 292 L HA -0.050 4.291 4.340 0.001 0.000 0.207 292 L C 1.520 178.424 176.870 0.057 0.000 1.086 292 L CA 1.808 56.680 54.840 0.052 0.000 0.760 292 L CB -1.344 40.740 42.059 0.041 0.000 0.910 292 L HN 0.007 nan 8.230 nan 0.000 0.437 293 N N -0.839 117.900 118.700 0.064 0.000 2.280 293 N HA 0.022 4.762 4.740 0.001 0.000 0.192 293 N C 0.654 176.210 175.510 0.075 0.000 1.109 293 N CA 0.080 53.168 53.050 0.064 0.000 0.855 293 N CB 0.151 38.675 38.487 0.062 0.000 0.974 293 N HN 0.239 nan 8.380 nan 0.000 0.482 294 R N 1.110 121.665 120.500 0.091 0.000 2.441 294 R HA 0.243 4.583 4.340 0.001 0.000 0.284 294 R C 0.156 176.505 176.300 0.082 0.000 1.070 294 R CA -0.473 55.690 56.100 0.105 0.000 1.047 294 R CB 0.777 31.166 30.300 0.148 0.000 1.016 294 R HN 0.064 nan 8.270 nan 0.000 0.477 295 I N 3.511 124.123 120.570 0.070 0.000 2.710 295 I HA -0.085 4.086 4.170 0.001 0.000 0.286 295 I C 0.309 176.461 176.117 0.058 0.000 1.181 295 I CA 0.499 61.833 61.300 0.056 0.000 1.430 295 I CB 0.716 38.742 38.000 0.043 0.000 1.367 295 I HN 0.809 nan 8.210 nan 0.000 0.577 296 S N 7.350 123.082 115.700 0.054 0.000 2.614 296 S HA 0.223 4.694 4.470 0.001 0.000 0.265 296 S C 1.297 175.902 174.600 0.008 0.000 1.303 296 S CA -0.832 57.399 58.200 0.052 0.000 1.000 296 S CB 1.399 64.647 63.200 0.080 0.000 0.935 296 S HN 0.602 nan 8.310 nan 0.000 0.551 297 I N 1.279 121.825 120.570 -0.040 0.000 2.226 297 I HA -0.164 4.006 4.170 0.001 0.000 0.245 297 I C 2.349 178.332 176.117 -0.223 0.000 1.100 297 I CA 1.798 63.003 61.300 -0.159 0.000 1.374 297 I CB -1.736 36.147 38.000 -0.195 0.000 1.057 297 I HN 0.815 nan 8.210 nan 0.000 0.413 298 H N 0.744 119.805 119.070 -0.015 0.000 2.319 298 H HA -0.164 4.392 4.556 0.001 0.000 0.299 298 H C 2.176 177.488 175.328 -0.027 0.000 1.092 298 H CA 1.637 57.674 56.048 -0.019 0.000 1.302 298 H CB -0.098 29.669 29.762 0.008 0.000 1.373 298 H HN 0.359 nan 8.280 nan 0.000 0.497 299 E N 0.482 120.742 120.200 0.100 0.000 2.097 299 E HA -0.192 4.158 4.350 0.001 0.000 0.196 299 E C 2.091 178.694 176.600 0.004 0.000 1.000 299 E CA 1.300 57.734 56.400 0.056 0.000 0.804 299 E CB -0.103 29.630 29.700 0.054 0.000 0.740 299 E HN 0.502 nan 8.360 nan 0.000 0.454 300 I N 0.646 121.173 120.570 -0.072 0.000 2.226 300 I HA -0.274 3.897 4.170 0.001 0.000 0.245 300 I C 2.379 178.253 176.117 -0.404 0.000 1.100 300 I CA 1.041 62.230 61.300 -0.184 0.000 1.374 300 I CB -0.241 37.601 38.000 -0.264 0.000 1.057 300 I HN 0.194 nan 8.210 nan 0.000 0.413 301 M N -0.400 118.961 119.600 -0.398 0.000 2.460 301 M HA -0.184 4.297 4.480 0.001 0.000 0.263 301 M C 1.385 177.763 176.300 0.129 0.000 1.071 301 M CA 1.446 56.585 55.300 -0.268 0.000 1.096 301 M CB -0.346 32.219 32.600 -0.059 0.000 1.408 301 M HN 0.289 nan 8.290 nan 0.000 0.463 302 Q N -0.280 119.574 119.800 0.090 0.000 2.247 302 Q HA 0.078 4.419 4.340 0.001 0.000 0.204 302 Q C -0.345 175.746 176.000 0.153 0.000 0.872 302 Q CA -0.267 55.616 55.803 0.133 0.000 0.951 302 Q CB 0.381 29.177 28.738 0.096 0.000 1.099 302 Q HN 0.259 nan 8.270 nan 0.000 0.501 303 D N 0.267 120.782 120.400 0.192 0.000 2.382 303 D HA -0.039 4.601 4.640 0.001 0.000 0.245 303 D C 0.480 176.947 176.300 0.278 0.000 1.120 303 D CA 0.212 54.352 54.000 0.233 0.000 0.890 303 D CB 0.952 41.924 40.800 0.286 0.000 1.201 303 D HN -0.060 nan 8.370 nan 0.000 0.433 304 D N 2.172 122.707 120.400 0.225 0.000 2.183 304 D HA -0.100 4.541 4.640 0.001 0.000 0.203 304 D C 1.498 177.925 176.300 0.212 0.000 0.969 304 D CA 0.562 54.672 54.000 0.183 0.000 0.842 304 D CB -0.184 40.700 40.800 0.139 0.000 0.957 304 D HN 0.623 nan 8.370 nan 0.000 0.484 305 W N 0.427 121.788 121.300 0.103 0.000 2.453 305 W HA -0.100 4.562 4.660 0.002 0.000 0.289 305 W C 1.964 178.555 176.519 0.120 0.000 1.215 305 W CA 0.491 57.886 57.345 0.083 0.000 1.297 305 W CB -0.383 29.114 29.460 0.062 0.000 1.113 305 W HN -0.134 nan 8.180 nan 0.000 0.551 306 F N 1.861 121.996 119.950 0.309 0.000 2.102 306 F HA -0.126 4.402 4.527 0.001 0.000 0.298 306 F C 2.174 177.953 175.800 -0.035 0.000 1.105 306 F CA 2.285 60.392 58.000 0.179 0.000 1.239 306 F CB -0.499 38.695 39.000 0.323 0.000 0.991 306 F HN -0.278 nan 8.300 nan 0.000 0.474 307 K N 0.089 120.517 120.400 0.047 0.000 2.209 307 K HA -0.054 4.266 4.320 0.001 0.000 0.204 307 K C 0.492 176.977 176.600 -0.192 0.000 1.048 307 K CA 0.566 56.816 56.287 -0.061 0.000 0.940 307 K CB -0.405 32.134 32.500 0.064 0.000 0.729 307 K HN 0.024 nan 8.250 nan 0.000 0.451 308 V N 3.564 123.336 119.914 -0.237 0.000 2.475 308 V HA -0.119 4.001 4.120 0.001 0.000 0.292 308 V C -0.037 175.893 176.094 -0.274 0.000 1.003 308 V CA 0.883 63.038 62.300 -0.241 0.000 1.120 308 V CB -0.015 31.637 31.823 -0.286 0.000 0.937 308 V HN 0.533 nan 8.190 nan 0.000 0.476 309 D N 1.646 121.934 120.400 -0.187 0.000 2.945 309 D HA -0.192 4.449 4.640 0.001 0.000 0.225 309 D C -0.167 176.022 176.300 -0.185 0.000 1.158 309 D CA 0.753 54.654 54.000 -0.165 0.000 0.805 309 D CB -0.857 39.841 40.800 -0.170 0.000 1.098 309 D HN 0.461 nan 8.370 nan 0.000 0.426 310 L N 0.969 122.067 121.223 -0.208 0.000 2.418 310 L HA 0.336 4.677 4.340 0.001 0.000 0.274 310 L C -1.875 174.920 176.870 -0.125 0.000 1.135 310 L CA -0.772 53.933 54.840 -0.225 0.000 0.870 310 L CB 0.393 42.291 42.059 -0.269 0.000 1.154 310 L HN -0.265 nan 8.230 nan 0.000 0.462 311 P HA 0.035 nan 4.420 nan 0.000 0.268 311 P C 0.386 177.684 177.300 -0.003 0.000 1.204 311 P CA -0.061 63.051 63.100 0.020 0.000 0.768 311 P CB 0.659 32.475 31.700 0.192 0.000 0.842 312 E N 2.503 122.746 120.200 0.072 0.000 2.136 312 E HA -0.289 4.062 4.350 0.001 0.000 0.202 312 E C 1.404 178.036 176.600 0.053 0.000 1.019 312 E CA 1.625 58.061 56.400 0.060 0.000 0.819 312 E CB -0.392 29.355 29.700 0.077 0.000 0.739 312 E HN 0.691 nan 8.360 nan 0.000 0.458 313 Y N -0.823 119.468 120.300 -0.015 0.000 2.439 313 Y HA 0.051 4.601 4.550 0.001 0.000 0.292 313 Y C 1.697 177.594 175.900 -0.005 0.000 1.130 313 Y CA 0.363 58.451 58.100 -0.021 0.000 1.254 313 Y CB -0.298 38.136 38.460 -0.044 0.000 1.000 313 Y HN -0.036 nan 8.280 nan 0.000 0.554 314 L N 0.876 121.700 121.223 -0.666 0.000 2.551 314 L HA 0.016 4.356 4.340 0.001 0.000 0.228 314 L C 0.709 177.513 176.870 -0.111 0.000 1.153 314 L CA 0.176 54.755 54.840 -0.434 0.000 0.851 314 L CB -0.343 41.448 42.059 -0.447 0.000 0.959 314 L HN 0.274 nan 8.230 nan 0.000 0.451 315 L N 0.000 121.189 121.223 -0.056 0.000 2.949 315 L HA 0.000 4.341 4.340 0.001 0.000 0.249 315 L CA 0.000 54.854 54.840 0.024 0.000 0.813 315 L CB 0.000 42.076 42.059 0.028 0.000 0.961 315 L HN 0.000 nan 8.230 nan 0.000 0.502