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 2wms_1_A DATA FIRST_RESID 7 DATA SEQUENCE EDWDLVQTLG XXXXXEVQLA VNRVTEEAVA VKIXXXXXXX XXXXNIKKEI DATA SEQUENCE CINKMLNHEN VVKFYGHRXX XXXQYLFLEY CSGGELFDRI EPDIGMPEPD DATA SEQUENCE AQRFFHQLMA GVVYLHGIGI THRDIKPENL LLDERDNLKI SDFGLATVFR DATA SEQUENCE YNNRERLLNK MCGTLPYVAP ELLKRREFHA EPVDVWSCGI VLTAMLAGEL DATA SEQUENCE PWDQPSDSCQ EYSDWKEKKT YLNPWKKIDS APLALLHKIL VENPSARITI DATA SEQUENCE PDIKKDRWYN KPLK 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.483 176.600 -0.195 0.000 1.382 7 E CA 0.000 56.220 56.400 -0.300 0.000 0.976 7 E CB 0.000 29.643 29.700 -0.096 0.000 0.812 8 D N 0.122 120.380 120.400 -0.238 0.000 2.460 8 D HA 0.453 2.560 4.640 -4.222 0.000 0.232 8 D C -0.833 175.421 176.300 -0.077 0.000 1.079 8 D CA -0.461 53.502 54.000 -0.061 0.000 0.864 8 D CB 0.168 40.945 40.800 -0.038 0.000 1.048 8 D HN 0.382 nan 8.370 nan 0.000 0.523 9 W N 2.258 123.567 121.300 0.016 0.000 2.304 9 W HA 0.225 2.442 4.660 -4.072 0.000 0.313 9 W C 0.430 176.956 176.519 0.012 0.000 1.323 9 W CA -0.558 56.803 57.345 0.027 0.000 1.223 9 W CB 0.450 29.957 29.460 0.079 0.000 1.237 9 W HN 0.209 nan 8.180 nan 0.000 0.535 10 D N 2.854 123.359 120.400 0.176 0.000 2.351 10 D HA 0.190 2.297 4.640 -4.222 0.000 0.251 10 D C -0.346 176.030 176.300 0.128 0.000 1.137 10 D CA -0.051 54.015 54.000 0.109 0.000 0.879 10 D CB 0.739 41.568 40.800 0.048 0.000 1.181 10 D HN 0.137 nan 8.370 nan 0.000 0.448 11 L N 3.501 124.779 121.223 0.091 0.000 2.302 11 L HA 0.140 1.947 4.340 -4.222 0.000 0.285 11 L C 1.390 178.281 176.870 0.035 0.000 1.090 11 L CA -0.511 54.368 54.840 0.065 0.000 0.866 11 L CB 0.887 42.982 42.059 0.061 0.000 1.244 11 L HN 0.301 nan 8.230 nan 0.000 0.435 12 V N 2.618 122.544 119.914 0.020 0.000 2.295 12 V HA -0.167 1.420 4.120 -4.222 0.000 0.246 12 V C 0.835 176.929 176.094 -0.000 0.000 1.049 12 V CA 1.660 63.963 62.300 0.004 0.000 1.024 12 V CB -0.430 31.385 31.823 -0.013 0.000 0.648 12 V HN 1.002 nan 8.190 nan 0.000 0.447 13 Q N -2.654 117.141 119.800 -0.009 0.000 2.633 13 Q HA 0.342 2.149 4.340 -4.222 0.000 0.289 13 Q C -1.244 174.753 176.000 -0.004 0.000 0.940 13 Q CA -0.693 55.108 55.803 -0.003 0.000 0.785 13 Q CB 1.496 30.234 28.738 0.000 0.000 1.467 13 Q HN 0.063 nan 8.270 nan 0.000 0.401 14 T N 1.453 116.009 114.554 0.004 0.000 2.909 14 T HA 0.417 2.233 4.350 -4.222 0.000 0.289 14 T C 0.580 175.290 174.700 0.016 0.000 1.005 14 T CA -0.359 61.744 62.100 0.005 0.000 1.084 14 T CB 0.495 69.365 68.868 0.004 0.000 0.975 14 T HN 0.529 nan 8.240 nan 0.000 0.509 15 L N 1.114 122.351 121.223 0.023 0.000 2.749 15 L HA 0.479 2.286 4.340 -4.222 0.000 0.242 15 L C 1.166 178.058 176.870 0.037 0.000 1.103 15 L CA -0.198 54.669 54.840 0.046 0.000 0.906 15 L CB 0.416 42.523 42.059 0.081 0.000 1.228 15 L HN 0.788 nan 8.230 nan 0.000 0.517 23 V N 3.779 123.678 119.914 -0.026 0.000 2.532 23 V HA 0.638 2.225 4.120 -4.222 0.000 0.295 23 V C 0.065 176.151 176.094 -0.014 0.000 1.041 23 V CA -0.411 61.876 62.300 -0.021 0.000 0.926 23 V CB 1.781 33.609 31.823 0.009 0.000 0.992 23 V HN 0.736 nan 8.190 nan 0.000 0.457 24 Q N 2.051 121.836 119.800 -0.026 0.000 2.458 24 Q HA 0.661 2.467 4.340 -4.222 0.000 0.282 24 Q C -1.476 174.496 176.000 -0.047 0.000 1.106 24 Q CA -0.852 54.937 55.803 -0.024 0.000 0.814 24 Q CB 2.199 30.928 28.738 -0.014 0.000 1.425 24 Q HN 0.634 nan 8.270 nan 0.000 0.437 25 L N 1.926 123.107 121.223 -0.070 0.000 2.264 25 L HA 0.747 2.554 4.340 -4.222 0.000 0.289 25 L C -1.342 175.488 176.870 -0.066 0.000 1.044 25 L CA 0.066 54.816 54.840 -0.151 0.000 0.807 25 L CB 0.939 42.841 42.059 -0.261 0.000 1.192 25 L HN 0.630 nan 8.230 nan 0.000 0.425 26 A N 5.371 128.174 122.820 -0.027 0.000 2.304 26 A HA 0.778 2.565 4.320 -4.222 0.000 0.323 26 A C -1.069 176.706 177.584 0.318 0.000 1.195 26 A CA -0.545 51.578 52.037 0.143 0.000 0.826 26 A CB 1.168 20.235 19.000 0.113 0.000 1.184 26 A HN 0.529 nan 8.150 nan 0.000 0.496 27 V N 3.180 123.293 119.914 0.332 0.000 2.604 27 V HA 0.342 1.929 4.120 -4.222 0.000 0.305 27 V C 0.009 176.155 176.094 0.086 0.000 1.043 27 V CA -1.102 61.355 62.300 0.261 0.000 0.888 27 V CB 1.808 33.680 31.823 0.082 0.000 0.995 27 V HN 0.939 nan 8.190 nan 0.000 0.429 28 N N 4.101 122.630 118.700 -0.285 0.000 2.458 28 N HA 0.167 2.373 4.740 -4.222 0.000 0.270 28 N C 1.374 176.658 175.510 -0.376 0.000 1.102 28 N CA -0.409 52.174 53.050 -0.778 0.000 0.967 28 N CB 1.389 39.071 38.487 -1.341 0.000 1.078 28 N HN 0.807 nan 8.380 nan 0.000 0.471 29 R N 2.681 122.994 120.500 -0.312 0.000 2.081 29 R HA -0.078 1.729 4.340 -4.222 0.000 0.235 29 R C 1.230 177.426 176.300 -0.174 0.000 1.131 29 R CA 1.412 57.401 56.100 -0.185 0.000 0.960 29 R CB -0.874 29.338 30.300 -0.147 0.000 0.856 29 R HN 0.341 nan 8.270 nan 0.000 0.436 30 V N 1.448 121.232 119.914 -0.217 0.000 2.358 30 V HA -0.182 1.405 4.120 -4.222 0.000 0.246 30 V C 2.513 178.518 176.094 -0.148 0.000 1.047 30 V CA 2.277 64.475 62.300 -0.169 0.000 1.035 30 V CB -0.652 31.065 31.823 -0.176 0.000 0.658 30 V HN 0.734 nan 8.190 nan 0.000 0.452 31 T N -3.878 110.564 114.554 -0.187 0.000 2.955 31 T HA 0.351 2.167 4.350 -4.222 0.000 0.251 31 T C 1.127 175.764 174.700 -0.104 0.000 1.002 31 T CA 1.855 63.876 62.100 -0.131 0.000 0.970 31 T CB 0.722 69.513 68.868 -0.127 0.000 1.091 31 T HN 0.969 nan 8.240 nan 0.000 0.495 32 E N 0.676 120.791 120.200 -0.143 0.000 3.927 32 E HA -0.197 1.620 4.350 -4.222 0.000 0.330 32 E C -0.144 176.456 176.600 -0.001 0.000 0.751 32 E CA 1.195 57.551 56.400 -0.074 0.000 1.254 32 E CB -2.799 26.877 29.700 -0.040 0.000 1.643 32 E HN 0.908 nan 8.360 nan 0.000 0.430 33 E N -0.122 120.082 120.200 0.008 0.000 2.415 33 E HA 0.478 2.294 4.350 -4.222 0.000 0.260 33 E C 0.626 177.391 176.600 0.275 0.000 1.016 33 E CA 0.286 56.759 56.400 0.122 0.000 0.924 33 E CB 1.099 30.869 29.700 0.117 0.000 0.961 33 E HN 0.963 nan 8.360 nan 0.000 0.459 34 A N 3.275 126.239 122.820 0.240 0.000 2.388 34 A HA 0.424 2.211 4.320 -4.222 0.000 0.257 34 A C 0.129 177.874 177.584 0.268 0.000 1.095 34 A CA -0.551 51.630 52.037 0.240 0.000 0.791 34 A CB 0.566 19.654 19.000 0.147 0.000 1.029 34 A HN 0.469 nan 8.150 nan 0.000 0.489 35 V N -1.329 118.686 119.914 0.168 0.000 3.049 35 V HA 0.900 2.486 4.120 -4.222 0.000 0.309 35 V C -0.071 176.051 176.094 0.047 0.000 1.148 35 V CA -0.479 61.901 62.300 0.132 0.000 0.990 35 V CB 1.340 33.113 31.823 -0.082 0.000 1.039 35 V HN 1.738 nan 8.190 nan 0.000 0.430 36 A N 2.606 125.515 122.820 0.148 0.000 2.290 36 A HA 0.817 2.603 4.320 -4.222 0.000 0.310 36 A C -0.417 177.154 177.584 -0.023 0.000 1.202 36 A CA -0.585 51.502 52.037 0.082 0.000 0.837 36 A CB 1.097 20.221 19.000 0.208 0.000 1.139 36 A HN 1.447 nan 8.150 nan 0.000 0.509 37 V N 3.713 123.570 119.914 -0.096 0.000 2.357 37 V HA 0.300 1.887 4.120 -4.222 0.000 0.284 37 V C 0.237 176.259 176.094 -0.120 0.000 1.018 37 V CA -0.635 61.545 62.300 -0.199 0.000 0.841 37 V CB 1.425 33.094 31.823 -0.257 0.000 0.991 37 V HN 0.881 nan 8.190 nan 0.000 0.437 38 K N 5.607 125.943 120.400 -0.107 0.000 2.253 38 K HA 0.484 2.271 4.320 -4.222 0.000 0.277 38 K C -0.556 175.951 176.600 -0.154 0.000 1.053 38 K CA -0.504 55.736 56.287 -0.079 0.000 0.892 38 K CB 0.712 33.203 32.500 -0.014 0.000 1.102 38 K HN 0.484 nan 8.250 nan 0.000 0.469 52 I N 1.380 121.932 120.570 -0.031 0.000 2.406 52 I HA 0.190 1.827 4.170 -4.222 0.000 0.249 52 I C 1.950 178.034 176.117 -0.055 0.000 1.122 52 I CA 1.719 62.997 61.300 -0.036 0.000 1.431 52 I CB -0.063 37.922 38.000 -0.024 0.000 1.087 52 I HN 0.397 nan 8.210 nan 0.000 0.424 53 K N 0.387 120.758 120.400 -0.049 0.000 2.103 53 K HA -0.265 1.522 4.320 -4.222 0.000 0.207 53 K C 2.181 178.730 176.600 -0.085 0.000 1.048 53 K CA 1.786 58.035 56.287 -0.064 0.000 0.930 53 K CB -0.253 32.222 32.500 -0.042 0.000 0.716 53 K HN 0.294 nan 8.250 nan 0.000 0.444 54 K N 1.606 121.963 120.400 -0.071 0.000 2.097 54 K HA -0.199 1.588 4.320 -4.222 0.000 0.205 54 K C 2.068 178.613 176.600 -0.093 0.000 1.050 54 K CA 1.467 57.710 56.287 -0.074 0.000 0.938 54 K CB 0.071 32.540 32.500 -0.052 0.000 0.718 54 K HN 0.120 nan 8.250 nan 0.000 0.442 55 E N 0.576 120.726 120.200 -0.083 0.000 2.038 55 E HA -0.213 1.603 4.350 -4.222 0.000 0.195 55 E C 1.871 178.341 176.600 -0.218 0.000 1.000 55 E CA 1.805 58.152 56.400 -0.088 0.000 0.803 55 E CB -0.103 29.570 29.700 -0.045 0.000 0.750 55 E HN 0.378 nan 8.360 nan 0.000 0.448 56 I N 0.544 120.957 120.570 -0.261 0.000 2.226 56 I HA -0.302 1.335 4.170 -4.222 0.000 0.245 56 I C 2.805 178.664 176.117 -0.430 0.000 1.100 56 I CA 0.660 61.684 61.300 -0.460 0.000 1.374 56 I CB -0.424 37.342 38.000 -0.390 0.000 1.057 56 I HN 0.413 nan 8.210 nan 0.000 0.413 57 C N 1.528 120.677 119.300 -0.252 0.000 2.388 57 C HA -0.211 1.715 4.460 -4.222 0.000 0.277 57 C C 2.779 177.649 174.990 -0.199 0.000 1.210 57 C CA 1.199 60.110 59.018 -0.178 0.000 1.743 57 C CB -0.847 26.824 27.740 -0.115 0.000 2.047 57 C HN 0.414 nan 8.230 nan 0.000 0.458 58 I N 1.036 121.485 120.570 -0.201 0.000 2.179 58 I HA -0.192 1.445 4.170 -4.222 0.000 0.242 58 I C 2.396 178.308 176.117 -0.343 0.000 1.088 58 I CA 1.694 62.866 61.300 -0.212 0.000 1.357 58 I CB -0.763 37.148 38.000 -0.149 0.000 1.051 58 I HN 0.491 nan 8.210 nan 0.000 0.409 59 N N 1.256 119.670 118.700 -0.477 0.000 2.137 59 N HA -0.239 1.968 4.740 -4.222 0.000 0.190 59 N C 2.027 177.271 175.510 -0.443 0.000 1.017 59 N CA 2.154 54.837 53.050 -0.611 0.000 0.859 59 N CB -0.205 37.659 38.487 -1.038 0.000 1.002 59 N HN 0.425 nan 8.380 nan 0.000 0.428 60 K N 1.221 121.384 120.400 -0.396 0.000 2.147 60 K HA -0.043 1.743 4.320 -4.222 0.000 0.205 60 K C 2.053 178.639 176.600 -0.023 0.000 1.049 60 K CA 1.437 57.667 56.287 -0.096 0.000 0.936 60 K CB -0.697 31.768 32.500 -0.057 0.000 0.722 60 K HN 0.265 nan 8.250 nan 0.000 0.446 61 M N 0.328 119.884 119.600 -0.074 0.000 2.254 61 M HA 0.149 2.096 4.480 -4.222 0.000 0.265 61 M C 0.507 176.822 176.300 0.025 0.000 1.066 61 M CA 0.447 55.731 55.300 -0.027 0.000 1.123 61 M CB -0.311 32.255 32.600 -0.057 0.000 1.388 61 M HN 0.142 nan 8.290 nan 0.000 0.425 62 L N 1.474 122.691 121.223 -0.010 0.000 2.410 62 L HA 0.142 1.948 4.340 -4.222 0.000 0.273 62 L C 0.010 176.955 176.870 0.126 0.000 1.152 62 L CA -0.172 54.729 54.840 0.101 0.000 0.855 62 L CB -0.129 41.886 42.059 -0.072 0.000 1.129 62 L HN 0.144 nan 8.230 nan 0.000 0.463 63 N N 1.847 120.656 118.700 0.181 0.000 2.722 63 N HA 0.206 2.413 4.740 -4.222 0.000 0.242 63 N C -1.281 174.118 175.510 -0.184 0.000 1.398 63 N CA -0.271 52.798 53.050 0.031 0.000 0.755 63 N CB 0.357 38.891 38.487 0.077 0.000 1.268 63 N HN 0.579 nan 8.380 nan 0.000 0.522 64 H N 0.631 119.475 119.070 -0.376 0.000 2.821 64 H HA 0.218 2.239 4.556 -4.224 0.000 0.373 64 H C 0.406 175.606 175.328 -0.213 0.000 1.165 64 H CA -0.378 55.375 56.048 -0.491 0.000 1.154 64 H CB 1.846 31.076 29.762 -0.887 0.000 1.765 64 H HN 0.421 nan 8.280 nan 0.000 0.549 65 E N 2.334 122.149 120.200 -0.642 0.000 2.427 65 E HA -0.094 1.722 4.350 -4.222 0.000 0.196 65 E C -0.286 176.256 176.600 -0.097 0.000 1.028 65 E CA 0.703 56.919 56.400 -0.307 0.000 0.864 65 E CB -0.072 29.443 29.700 -0.308 0.000 0.813 65 E HN 0.523 nan 8.360 nan 0.000 0.514 66 N N 0.200 118.982 118.700 0.137 0.000 2.275 66 N HA 0.173 2.379 4.740 -4.222 0.000 0.236 66 N C -1.237 174.408 175.510 0.225 0.000 1.154 66 N CA -0.167 53.030 53.050 0.245 0.000 0.866 66 N CB 1.557 40.229 38.487 0.309 0.000 1.093 66 N HN -0.119 nan 8.380 nan 0.000 0.515 67 V N 1.111 121.145 119.914 0.199 0.000 2.638 67 V HA 0.260 1.846 4.120 -4.222 0.000 0.306 67 V C 0.206 176.390 176.094 0.150 0.000 1.052 67 V CA -1.023 61.402 62.300 0.209 0.000 0.885 67 V CB 2.249 34.223 31.823 0.251 0.000 0.999 67 V HN -0.160 nan 8.190 nan 0.000 0.424 68 V N 4.884 124.904 119.914 0.177 0.000 2.583 68 V HA -0.051 1.536 4.120 -4.222 0.000 0.302 68 V C 0.769 176.912 176.094 0.081 0.000 1.033 68 V CA 0.343 62.715 62.300 0.121 0.000 1.194 68 V CB -0.258 31.657 31.823 0.153 0.000 0.879 68 V HN 0.779 nan 8.190 nan 0.000 0.482 69 K N 4.417 124.791 120.400 -0.044 0.000 2.350 69 K HA 0.262 2.048 4.320 -4.222 0.000 0.279 69 K C -0.435 176.003 176.600 -0.269 0.000 1.027 69 K CA -0.226 55.959 56.287 -0.169 0.000 0.969 69 K CB 0.550 32.876 32.500 -0.290 0.000 0.954 69 K HN 0.556 nan 8.250 nan 0.000 0.474 70 F N 3.800 123.586 119.950 -0.272 0.000 2.391 70 F HA 0.185 2.263 4.527 -4.081 0.000 0.359 70 F C -0.144 175.567 175.800 -0.148 0.000 1.122 70 F CA -0.416 57.477 58.000 -0.178 0.000 1.120 70 F CB 0.421 39.389 39.000 -0.054 0.000 1.142 70 F HN 0.539 nan 8.300 nan 0.000 0.483 71 Y N 3.971 124.016 120.300 -0.425 0.000 2.389 71 Y HA 0.461 2.439 4.550 -4.288 0.000 0.292 71 Y C 1.536 177.087 175.900 -0.582 0.000 1.117 71 Y CA 0.302 58.190 58.100 -0.353 0.000 1.195 71 Y CB -0.370 37.972 38.460 -0.197 0.000 1.076 71 Y HN 0.686 nan 8.280 nan 0.000 0.548 72 G N -1.521 106.764 108.800 -0.857 0.000 2.399 72 G HA2 0.427 1.853 3.960 -4.222 0.000 0.256 72 G HA3 0.427 1.853 3.960 -4.222 0.000 0.256 72 G C -1.756 173.143 174.900 -0.002 0.000 1.236 72 G CA -0.290 44.494 45.100 -0.528 0.000 0.914 72 G HN 0.460 nan 8.290 nan 0.000 0.482 73 H N -3.680 115.486 119.070 0.159 0.000 2.935 73 H HA 0.946 2.966 4.556 -4.227 0.000 0.297 73 H C -0.489 175.032 175.328 0.322 0.000 1.423 73 H CA 0.252 56.550 56.048 0.417 0.000 1.161 73 H CB 0.479 30.494 29.762 0.421 0.000 1.841 73 H HN 1.538 nan 8.280 nan 0.000 0.506 81 Y N 1.183 121.522 120.300 0.066 0.000 2.331 81 Y HA 0.561 2.567 4.550 -4.241 0.000 0.334 81 Y C -0.733 175.154 175.900 -0.022 0.000 0.960 81 Y CA -0.698 57.364 58.100 -0.062 0.000 1.130 81 Y CB 1.266 39.626 38.460 -0.165 0.000 1.164 81 Y HN 0.433 nan 8.280 nan 0.000 0.458 82 L N 4.415 125.649 121.223 0.019 0.000 2.287 82 L HA 0.458 2.264 4.340 -4.222 0.000 0.287 82 L C -1.025 175.797 176.870 -0.079 0.000 1.022 82 L CA -0.219 54.707 54.840 0.144 0.000 0.814 82 L CB 0.455 42.654 42.059 0.234 0.000 1.217 82 L HN 0.459 nan 8.230 nan 0.000 0.420 83 F N 5.007 124.959 119.950 0.002 0.000 2.375 83 F HA 0.461 4.876 4.527 -0.186 0.000 0.362 83 F C 0.006 175.799 175.800 -0.012 0.000 1.129 83 F CA -0.274 57.692 58.000 -0.056 0.000 1.154 83 F CB 0.320 39.233 39.000 -0.146 0.000 1.205 83 F HN 0.191 nan 8.300 nan 0.000 0.513 84 L N 2.098 123.420 121.223 0.164 0.000 2.333 84 L HA 0.386 2.193 4.340 -4.222 0.000 0.269 84 L C 0.197 177.133 176.870 0.111 0.000 1.010 84 L CA -1.147 53.732 54.840 0.065 0.000 0.818 84 L CB 1.841 43.970 42.059 0.117 0.000 1.306 84 L HN 0.464 nan 8.230 nan 0.000 0.430 85 E N 1.446 121.581 120.200 -0.108 0.000 2.558 85 E HA -0.134 1.683 4.350 -4.222 0.000 0.255 85 E C -1.433 175.295 176.600 0.213 0.000 0.968 85 E CA 0.008 56.471 56.400 0.105 0.000 0.939 85 E CB 0.442 30.131 29.700 -0.019 0.000 0.921 85 E HN 0.378 nan 8.360 nan 0.000 0.477 86 Y N 5.322 125.722 120.300 0.166 0.000 2.365 86 Y HA 0.248 2.261 4.550 -4.227 0.000 0.340 86 Y C -0.861 175.096 175.900 0.094 0.000 1.016 86 Y CA -1.234 56.934 58.100 0.114 0.000 1.196 86 Y CB 0.570 39.102 38.460 0.119 0.000 1.167 86 Y HN 0.471 nan 8.280 nan 0.000 0.509 87 C N 5.928 124.906 119.300 -0.537 0.000 2.203 87 C HA 0.205 2.132 4.460 -4.222 0.000 0.325 87 C C 1.462 176.003 174.990 -0.748 0.000 1.156 87 C CA -0.086 58.644 59.018 -0.480 0.000 1.597 87 C CB -1.072 26.547 27.740 -0.202 0.000 2.148 87 C HN 0.966 nan 8.230 nan 0.000 0.472 88 S N 1.555 116.841 115.700 -0.690 0.000 2.607 88 S HA -0.013 1.924 4.470 -4.222 0.000 0.224 88 S C 1.633 176.141 174.600 -0.153 0.000 0.969 88 S CA 0.902 58.848 58.200 -0.423 0.000 0.927 88 S CB -0.140 62.989 63.200 -0.118 0.000 0.772 88 S HN 0.894 nan 8.310 nan 0.000 0.533 89 G N 0.769 109.486 108.800 -0.139 0.000 2.464 89 G HA2 0.452 1.879 3.960 -4.222 0.000 0.217 89 G HA3 0.452 1.879 3.960 -4.222 0.000 0.217 89 G C 0.917 175.793 174.900 -0.040 0.000 1.138 89 G CA 0.240 45.308 45.100 -0.053 0.000 0.793 89 G HN 1.258 nan 8.290 nan 0.000 0.539 90 G N -0.134 108.625 108.800 -0.069 0.000 2.416 90 G HA2 0.054 1.481 3.960 -4.222 0.000 0.203 90 G HA3 0.054 1.481 3.960 -4.222 0.000 0.203 90 G C -0.453 174.417 174.900 -0.050 0.000 1.227 90 G CA -0.085 44.995 45.100 -0.035 0.000 1.041 90 G HN 0.868 nan 8.290 nan 0.000 0.546 91 E N -0.619 119.560 120.200 -0.034 0.000 2.281 91 E HA 0.707 2.524 4.350 -4.222 0.000 0.262 91 E C 1.125 177.667 176.600 -0.095 0.000 0.933 91 E CA -0.838 55.525 56.400 -0.062 0.000 0.809 91 E CB 2.091 31.780 29.700 -0.019 0.000 1.242 91 E HN 0.794 nan 8.360 nan 0.000 0.418 92 L N 0.735 121.842 121.223 -0.194 0.000 2.079 92 L HA -0.056 1.751 4.340 -4.222 0.000 0.210 92 L C 1.729 178.506 176.870 -0.154 0.000 1.081 92 L CA 1.684 56.342 54.840 -0.303 0.000 0.752 92 L CB -0.559 41.236 42.059 -0.441 0.000 0.896 92 L HN 0.818 nan 8.230 nan 0.000 0.433 93 F N -0.198 119.682 119.950 -0.118 0.000 2.161 93 F HA -0.268 1.725 4.527 -4.223 0.000 0.300 93 F C 2.152 177.918 175.800 -0.057 0.000 1.089 93 F CA 0.996 58.951 58.000 -0.075 0.000 1.282 93 F CB -0.094 38.872 39.000 -0.056 0.000 1.010 93 F HN 0.223 nan 8.300 nan 0.000 0.485 94 D N -0.166 120.319 120.400 0.143 0.000 2.144 94 D HA -0.143 1.964 4.640 -4.222 0.000 0.199 94 D C 2.138 178.475 176.300 0.062 0.000 0.984 94 D CA 0.863 54.907 54.000 0.075 0.000 0.834 94 D CB -0.369 40.457 40.800 0.043 0.000 0.955 94 D HN 0.158 nan 8.370 nan 0.000 0.465 95 R N 0.280 120.807 120.500 0.045 0.000 2.280 95 R HA 0.091 1.898 4.340 -4.222 0.000 0.207 95 R C 0.650 176.997 176.300 0.078 0.000 1.043 95 R CA 0.150 56.287 56.100 0.062 0.000 1.006 95 R CB -0.095 30.238 30.300 0.056 0.000 0.885 95 R HN 0.304 nan 8.270 nan 0.000 0.467 96 I N 1.695 122.318 120.570 0.089 0.000 2.321 96 I HA 0.125 1.761 4.170 -4.222 0.000 0.291 96 I C 0.195 176.357 176.117 0.074 0.000 0.998 96 I CA -0.889 60.467 61.300 0.094 0.000 1.227 96 I CB 1.393 39.478 38.000 0.142 0.000 1.368 96 I HN -0.212 nan 8.210 nan 0.000 0.466 97 E N 9.276 129.502 120.200 0.043 0.000 2.223 97 E HA 0.281 2.098 4.350 -4.222 0.000 0.282 97 E C -2.424 174.178 176.600 0.004 0.000 1.046 97 E CA -1.944 54.467 56.400 0.018 0.000 0.857 97 E CB 0.742 30.449 29.700 0.012 0.000 1.055 97 E HN 0.212 nan 8.360 nan 0.000 0.409 98 P HA 0.015 nan 4.420 nan 0.000 0.264 98 P C -0.400 176.877 177.300 -0.039 0.000 1.183 98 P CA 0.593 63.673 63.100 -0.033 0.000 0.763 98 P CB 0.439 32.109 31.700 -0.050 0.000 0.807 99 D N 1.109 121.476 120.400 -0.055 0.000 2.946 99 D HA -0.201 1.905 4.640 -4.222 0.000 0.202 99 D C 0.485 176.748 176.300 -0.061 0.000 1.068 99 D CA 1.481 55.441 54.000 -0.067 0.000 1.011 99 D CB -1.296 39.470 40.800 -0.056 0.000 1.105 99 D HN 0.376 nan 8.370 nan 0.000 0.425 100 I N -2.503 118.040 120.570 -0.046 0.000 3.873 100 I HA 0.436 2.073 4.170 -4.222 0.000 0.284 100 I C 1.883 177.978 176.117 -0.036 0.000 1.186 100 I CA 0.439 61.717 61.300 -0.037 0.000 1.362 100 I CB 0.363 38.351 38.000 -0.020 0.000 1.432 100 I HN 0.263 nan 8.210 nan 0.000 0.454 101 G N 2.540 111.328 108.800 -0.021 0.000 2.662 101 G HA2 -0.195 1.231 3.960 -4.222 0.000 0.236 101 G HA3 -0.195 1.231 3.960 -4.222 0.000 0.236 101 G C -0.214 174.696 174.900 0.017 0.000 1.212 101 G CA 0.123 45.216 45.100 -0.011 0.000 0.968 101 G HN 0.367 nan 8.290 nan 0.000 0.576 102 M N -1.647 117.968 119.600 0.024 0.000 2.813 102 M HA 0.706 2.653 4.480 -4.222 0.000 0.270 102 M C -3.182 173.141 176.300 0.038 0.000 1.267 102 M CA -1.788 53.541 55.300 0.047 0.000 0.822 102 M CB 1.479 34.136 32.600 0.094 0.000 1.671 102 M HN 0.342 nan 8.290 nan 0.000 0.468 103 P HA 0.072 nan 4.420 nan 0.000 0.263 103 P C 0.019 177.346 177.300 0.044 0.000 1.195 103 P CA 0.313 63.430 63.100 0.028 0.000 0.762 103 P CB 0.554 32.261 31.700 0.012 0.000 0.799 104 E N 5.208 125.447 120.200 0.065 0.000 2.147 104 E HA -0.232 1.585 4.350 -4.222 0.000 0.199 104 E C -0.840 175.834 176.600 0.124 0.000 1.005 104 E CA 1.715 58.198 56.400 0.138 0.000 0.810 104 E CB -0.971 28.835 29.700 0.177 0.000 0.736 104 E HN 0.396 nan 8.360 nan 0.000 0.460 105 P HA -0.130 nan 4.420 nan 0.000 0.215 105 P C 0.552 177.776 177.300 -0.126 0.000 1.153 105 P CA 1.533 64.596 63.100 -0.062 0.000 0.853 105 P CB -0.026 31.639 31.700 -0.060 0.000 0.788 106 D N -0.833 119.499 120.400 -0.112 0.000 2.178 106 D HA -0.066 2.041 4.640 -4.222 0.000 0.202 106 D C 1.967 178.154 176.300 -0.189 0.000 0.974 106 D CA 1.272 55.125 54.000 -0.245 0.000 0.841 106 D CB -0.722 39.990 40.800 -0.146 0.000 0.953 106 D HN 0.072 nan 8.370 nan 0.000 0.478 107 A N 0.672 123.523 122.820 0.053 0.000 1.930 107 A HA -0.202 1.585 4.320 -4.222 0.000 0.217 107 A C 2.131 179.833 177.584 0.197 0.000 1.175 107 A CA 1.282 53.445 52.037 0.211 0.000 0.627 107 A CB -0.518 18.602 19.000 0.201 0.000 0.815 107 A HN 0.160 nan 8.150 nan 0.000 0.443 108 Q N -0.665 119.147 119.800 0.020 0.000 2.046 108 Q HA -0.187 1.619 4.340 -4.222 0.000 0.200 108 Q C 2.415 178.081 176.000 -0.557 0.000 0.975 108 Q CA 1.539 57.113 55.803 -0.381 0.000 0.836 108 Q CB -0.175 28.131 28.738 -0.719 0.000 0.896 108 Q HN 0.688 nan 8.270 nan 0.000 0.428 109 R N -0.527 119.726 120.500 -0.411 0.000 2.091 109 R HA -0.166 1.641 4.340 -4.222 0.000 0.238 109 R C 1.982 178.195 176.300 -0.145 0.000 1.136 109 R CA 1.497 57.397 56.100 -0.333 0.000 0.959 109 R CB -0.216 29.867 30.300 -0.363 0.000 0.856 109 R HN 0.202 nan 8.270 nan 0.000 0.437 110 F N -0.338 119.596 119.950 -0.026 0.000 2.234 110 F HA -0.095 1.899 4.527 -4.222 0.000 0.299 110 F C 1.984 177.836 175.800 0.086 0.000 1.087 110 F CA 0.730 58.748 58.000 0.029 0.000 1.340 110 F CB -0.712 38.310 39.000 0.037 0.000 1.031 110 F HN 0.023 nan 8.300 nan 0.000 0.500 111 F N 0.033 120.063 119.950 0.133 0.000 2.234 111 F HA -0.102 1.892 4.527 -4.221 0.000 0.296 111 F C 2.580 178.508 175.800 0.212 0.000 1.089 111 F CA 1.551 59.645 58.000 0.156 0.000 1.343 111 F CB -0.728 38.402 39.000 0.217 0.000 1.040 111 F HN 0.040 nan 8.300 nan 0.000 0.498 112 H N -0.741 118.393 119.070 0.107 0.000 2.352 112 H HA -0.190 1.832 4.556 -4.223 0.000 0.299 112 H C 2.075 177.426 175.328 0.038 0.000 1.097 112 H CA 1.566 57.616 56.048 0.004 0.000 1.311 112 H CB -0.065 29.610 29.762 -0.144 0.000 1.377 112 H HN 0.411 nan 8.280 nan 0.000 0.504 113 Q N 0.040 119.944 119.800 0.173 0.000 2.137 113 Q HA -0.085 1.721 4.340 -4.222 0.000 0.198 113 Q C 2.280 178.324 176.000 0.073 0.000 0.960 113 Q CA 0.567 56.451 55.803 0.135 0.000 0.847 113 Q CB 0.036 28.866 28.738 0.154 0.000 0.915 113 Q HN 0.284 nan 8.270 nan 0.000 0.448 114 L N 0.450 121.685 121.223 0.019 0.000 2.042 114 L HA -0.184 1.622 4.340 -4.222 0.000 0.210 114 L C 2.050 178.828 176.870 -0.153 0.000 1.076 114 L CA 1.761 56.549 54.840 -0.086 0.000 0.749 114 L CB -0.366 41.614 42.059 -0.132 0.000 0.893 114 L HN 0.213 nan 8.230 nan 0.000 0.432 115 M N -0.600 118.886 119.600 -0.190 0.000 2.132 115 M HA -0.099 1.848 4.480 -4.222 0.000 0.263 115 M C 2.438 178.701 176.300 -0.062 0.000 1.065 115 M CA 1.723 56.927 55.300 -0.161 0.000 1.122 115 M CB -1.737 30.813 32.600 -0.083 0.000 1.365 115 M HN 0.440 nan 8.290 nan 0.000 0.411 116 A N 0.246 123.079 122.820 0.020 0.000 1.883 116 A HA -0.072 1.714 4.320 -4.222 0.000 0.217 116 A C 2.435 179.961 177.584 -0.096 0.000 1.186 116 A CA 2.181 54.252 52.037 0.058 0.000 0.624 116 A CB -1.492 17.615 19.000 0.179 0.000 0.822 116 A HN 0.513 nan 8.150 nan 0.000 0.444 117 G N -0.852 107.886 108.800 -0.104 0.000 2.404 117 G HA2 -0.077 1.349 3.960 -4.222 0.000 0.215 117 G HA3 -0.077 1.349 3.960 -4.222 0.000 0.215 117 G C 1.504 176.318 174.900 -0.143 0.000 1.174 117 G CA 1.216 46.191 45.100 -0.209 0.000 0.780 117 G HN 0.332 nan 8.290 nan 0.000 0.537 118 V N 0.429 120.243 119.914 -0.167 0.000 2.427 118 V HA -0.134 1.452 4.120 -4.222 0.000 0.248 118 V C 3.004 178.873 176.094 -0.375 0.000 1.051 118 V CA 1.203 63.320 62.300 -0.304 0.000 1.048 118 V CB -0.203 31.415 31.823 -0.341 0.000 0.666 118 V HN 0.227 nan 8.190 nan 0.000 0.456 119 V N -0.597 119.204 119.914 -0.188 0.000 2.332 119 V HA -0.325 1.262 4.120 -4.222 0.000 0.248 119 V C 2.207 178.299 176.094 -0.002 0.000 1.055 119 V CA 2.668 64.929 62.300 -0.065 0.000 1.038 119 V CB -0.735 31.087 31.823 -0.002 0.000 0.651 119 V HN 0.703 nan 8.190 nan 0.000 0.450 120 Y N 0.362 120.562 120.300 -0.166 0.000 2.114 120 Y HA -0.219 1.796 4.550 -4.224 0.000 0.284 120 Y C 2.241 178.121 175.900 -0.034 0.000 1.143 120 Y CA 1.753 59.767 58.100 -0.144 0.000 1.135 120 Y CB -0.362 37.849 38.460 -0.416 0.000 0.980 120 Y HN 0.127 nan 8.280 nan 0.000 0.499 121 L N -0.474 120.719 121.223 -0.050 0.000 1.990 121 L HA -0.334 1.473 4.340 -4.222 0.000 0.213 121 L C 2.519 179.480 176.870 0.152 0.000 1.072 121 L CA 2.153 57.002 54.840 0.014 0.000 0.755 121 L CB -1.046 41.137 42.059 0.206 0.000 0.889 121 L HN 0.415 nan 8.230 nan 0.000 0.432 122 H N -0.933 118.219 119.070 0.137 0.000 2.387 122 H HA -0.131 1.891 4.556 -4.223 0.000 0.299 122 H C 2.273 177.685 175.328 0.139 0.000 1.099 122 H CA 0.480 56.715 56.048 0.310 0.000 1.315 122 H CB -0.172 29.733 29.762 0.237 0.000 1.380 122 H HN 0.449 nan 8.280 nan 0.000 0.513 123 G N 1.478 110.338 108.800 0.099 0.000 2.462 123 G HA2 -0.202 1.224 3.960 -4.222 0.000 0.220 123 G HA3 -0.202 1.224 3.960 -4.222 0.000 0.220 123 G C 1.363 176.189 174.900 -0.123 0.000 1.121 123 G CA 1.061 46.148 45.100 -0.022 0.000 0.758 123 G HN 0.585 nan 8.290 nan 0.000 0.559 124 I N -3.606 116.843 120.570 -0.203 0.000 3.654 124 I HA 0.584 2.221 4.170 -4.222 0.000 0.337 124 I C 1.097 177.094 176.117 -0.200 0.000 1.568 124 I CA 0.003 61.167 61.300 -0.227 0.000 1.115 124 I CB 0.184 37.994 38.000 -0.318 0.000 1.300 124 I HN 0.110 nan 8.210 nan 0.000 0.471 125 G N 2.272 110.908 108.800 -0.273 0.000 2.179 125 G HA2 -0.265 1.162 3.960 -4.222 0.000 0.257 125 G HA3 -0.265 1.162 3.960 -4.222 0.000 0.257 125 G C -0.072 174.629 174.900 -0.331 0.000 1.010 125 G CA 0.503 45.215 45.100 -0.647 0.000 0.736 125 G HN 0.574 nan 8.290 nan 0.000 0.513 126 I N 0.625 121.298 120.570 0.171 0.000 2.378 126 I HA 0.483 2.120 4.170 -4.222 0.000 0.291 126 I C 0.375 176.865 176.117 0.621 0.000 0.992 126 I CA -0.626 60.892 61.300 0.364 0.000 1.154 126 I CB 2.161 40.269 38.000 0.181 0.000 1.315 126 I HN 0.090 nan 8.210 nan 0.000 0.448 127 T N 3.861 118.723 114.554 0.513 0.000 2.794 127 T HA 0.201 2.017 4.350 -4.222 0.000 0.280 127 T C 0.899 175.776 174.700 0.295 0.000 0.987 127 T CA -0.279 62.019 62.100 0.330 0.000 0.993 127 T CB 0.806 69.717 68.868 0.072 0.000 0.939 127 T HN 0.629 nan 8.240 nan 0.000 0.449 128 H N 4.843 124.026 119.070 0.187 0.000 2.299 128 H HA 0.047 2.069 4.556 -4.224 0.000 0.302 128 H C 1.300 176.646 175.328 0.029 0.000 1.078 128 H CA 2.101 58.195 56.048 0.076 0.000 1.323 128 H CB 0.193 29.929 29.762 -0.044 0.000 1.381 128 H HN 0.835 nan 8.280 nan 0.000 0.498 129 R N -0.767 119.859 120.500 0.209 0.000 3.603 129 R HA -0.160 1.647 4.340 -4.222 0.000 0.479 129 R C -0.620 175.769 176.300 0.147 0.000 0.745 129 R CA 1.181 57.359 56.100 0.130 0.000 1.476 129 R CB -1.587 28.747 30.300 0.057 0.000 2.147 129 R HN 0.332 nan 8.270 nan 0.000 0.447 130 D N 0.610 121.212 120.400 0.336 0.000 2.735 130 D HA 0.352 2.459 4.640 -4.222 0.000 0.291 130 D C -0.709 175.686 176.300 0.158 0.000 1.205 130 D CA -0.201 53.929 54.000 0.217 0.000 0.777 130 D CB 0.296 41.147 40.800 0.085 0.000 1.234 130 D HN 0.136 nan 8.370 nan 0.000 0.520 131 I N 2.699 123.244 120.570 -0.042 0.000 2.325 131 I HA 0.317 1.953 4.170 -4.222 0.000 0.291 131 I C 0.187 176.082 176.117 -0.370 0.000 1.019 131 I CA -0.151 60.966 61.300 -0.305 0.000 1.302 131 I CB 0.617 38.484 38.000 -0.221 0.000 1.401 131 I HN 0.114 nan 8.210 nan 0.000 0.485 132 K N 5.199 125.299 120.400 -0.500 0.000 2.625 132 K HA 0.408 2.194 4.320 -4.222 0.000 0.284 132 K C -2.946 173.319 176.600 -0.557 0.000 0.984 132 K CA -1.385 54.420 56.287 -0.803 0.000 0.865 132 K CB 1.369 33.142 32.500 -1.212 0.000 1.468 132 K HN -0.076 nan 8.250 nan 0.000 0.407 133 P HA -0.135 nan 4.420 nan 0.000 0.219 133 P C 0.298 177.373 177.300 -0.375 0.000 1.146 133 P CA 1.236 63.943 63.100 -0.654 0.000 0.808 133 P CB 0.165 31.046 31.700 -1.364 0.000 0.779 134 E N -0.808 119.267 120.200 -0.208 0.000 2.204 134 E HA -0.126 1.691 4.350 -4.222 0.000 0.195 134 E C 1.174 177.716 176.600 -0.096 0.000 0.990 134 E CA 0.941 57.324 56.400 -0.029 0.000 0.821 134 E CB -0.639 29.084 29.700 0.038 0.000 0.750 134 E HN 0.252 nan 8.360 nan 0.000 0.477 135 N N -0.243 118.351 118.700 -0.177 0.000 2.230 135 N HA 0.120 2.327 4.740 -4.222 0.000 0.202 135 N C -0.705 174.680 175.510 -0.209 0.000 1.119 135 N CA 0.126 53.076 53.050 -0.167 0.000 0.851 135 N CB 0.621 39.005 38.487 -0.171 0.000 0.990 135 N HN 0.111 nan 8.380 nan 0.000 0.497 136 L N 1.625 122.713 121.223 -0.226 0.000 2.277 136 L HA 0.448 2.254 4.340 -4.222 0.000 0.284 136 L C -0.297 176.463 176.870 -0.183 0.000 1.028 136 L CA -0.324 54.385 54.840 -0.218 0.000 0.835 136 L CB 1.183 43.079 42.059 -0.271 0.000 1.215 136 L HN -0.230 nan 8.230 nan 0.000 0.425 137 L N 4.308 125.455 121.223 -0.126 0.000 2.334 137 L HA 0.578 2.385 4.340 -4.222 0.000 0.275 137 L C -0.378 176.435 176.870 -0.095 0.000 1.036 137 L CA -0.698 54.081 54.840 -0.101 0.000 0.807 137 L CB 1.837 43.857 42.059 -0.065 0.000 1.231 137 L HN 0.457 nan 8.230 nan 0.000 0.438 138 L N 1.868 123.036 121.223 -0.092 0.000 2.322 138 L HA 0.354 2.161 4.340 -4.222 0.000 0.281 138 L C -0.279 176.556 176.870 -0.058 0.000 1.014 138 L CA -0.868 53.941 54.840 -0.051 0.000 0.815 138 L CB 1.659 43.699 42.059 -0.032 0.000 1.247 138 L HN 0.622 nan 8.230 nan 0.000 0.421 139 D N 1.800 122.181 120.400 -0.031 0.000 2.478 139 D HA 0.021 2.127 4.640 -4.222 0.000 0.274 139 D C 1.013 177.300 176.300 -0.023 0.000 1.234 139 D CA -0.433 53.537 54.000 -0.050 0.000 1.069 139 D CB 0.526 41.313 40.800 -0.021 0.000 1.113 139 D HN 0.575 nan 8.370 nan 0.000 0.571 140 E N 0.579 120.768 120.200 -0.018 0.000 2.077 140 E HA -0.261 1.556 4.350 -4.222 0.000 0.193 140 E C 1.698 178.309 176.600 0.018 0.000 0.989 140 E CA 1.063 57.465 56.400 0.003 0.000 0.800 140 E CB -0.482 29.227 29.700 0.016 0.000 0.746 140 E HN 0.518 nan 8.360 nan 0.000 0.452 141 R N 0.348 120.860 120.500 0.020 0.000 2.316 141 R HA -0.056 1.751 4.340 -4.222 0.000 0.202 141 R C 0.013 176.335 176.300 0.036 0.000 1.029 141 R CA 0.828 56.941 56.100 0.022 0.000 1.018 141 R CB 0.010 30.319 30.300 0.016 0.000 0.888 141 R HN 0.115 nan 8.270 nan 0.000 0.471 142 D N -1.088 119.346 120.400 0.057 0.000 3.044 142 D HA -0.131 1.976 4.640 -4.222 0.000 0.206 142 D C -0.984 175.422 176.300 0.176 0.000 1.053 142 D CA 0.572 54.644 54.000 0.121 0.000 0.990 142 D CB -1.167 39.703 40.800 0.116 0.000 1.078 142 D HN 0.175 nan 8.370 nan 0.000 0.433 143 N N 0.947 119.708 118.700 0.102 0.000 2.483 143 N HA 0.161 2.367 4.740 -4.222 0.000 0.264 143 N C 0.416 175.992 175.510 0.109 0.000 1.197 143 N CA -0.037 53.077 53.050 0.106 0.000 0.927 143 N CB 0.784 39.302 38.487 0.051 0.000 1.065 143 N HN 0.368 nan 8.380 nan 0.000 0.461 144 L N 2.551 123.861 121.223 0.146 0.000 2.380 144 L HA 0.179 1.985 4.340 -4.222 0.000 0.273 144 L C -0.170 176.721 176.870 0.035 0.000 1.138 144 L CA -0.044 54.832 54.840 0.060 0.000 0.832 144 L CB 0.333 42.435 42.059 0.072 0.000 1.124 144 L HN 0.254 nan 8.230 nan 0.000 0.454 145 K N 7.059 127.457 120.400 -0.004 0.000 2.471 145 K HA 0.430 2.217 4.320 -4.222 0.000 0.252 145 K C -0.949 175.648 176.600 -0.006 0.000 0.938 145 K CA -0.570 55.730 56.287 0.022 0.000 0.796 145 K CB 2.189 34.704 32.500 0.025 0.000 1.161 145 K HN 0.568 nan 8.250 nan 0.000 0.425 146 I N 1.550 122.135 120.570 0.025 0.000 2.471 146 I HA 0.045 1.682 4.170 -4.222 0.000 0.286 146 I C 0.706 176.824 176.117 0.001 0.000 1.079 146 I CA 0.101 61.371 61.300 -0.050 0.000 1.398 146 I CB 0.889 38.858 38.000 -0.050 0.000 1.403 146 I HN 0.413 nan 8.210 nan 0.000 0.530 147 S N 4.942 120.579 115.700 -0.104 0.000 2.536 147 S HA 0.412 2.348 4.470 -4.222 0.000 0.298 147 S C -0.714 173.812 174.600 -0.124 0.000 1.083 147 S CA -0.338 57.837 58.200 -0.041 0.000 0.995 147 S CB 1.018 64.213 63.200 -0.009 0.000 1.058 147 S HN 0.775 nan 8.310 nan 0.000 0.488 148 D N 1.942 122.288 120.400 -0.090 0.000 4.494 148 D HA -0.158 1.949 4.640 -4.222 0.000 0.243 148 D C -0.946 175.116 176.300 -0.395 0.000 1.082 148 D CA 0.345 54.277 54.000 -0.113 0.000 1.170 148 D CB -1.405 39.352 40.800 -0.072 0.000 0.792 148 D HN 0.457 nan 8.370 nan 0.000 0.376 149 F N 1.239 121.140 119.950 -0.083 0.000 2.798 149 F HA 0.388 2.380 4.527 -4.226 0.000 0.291 149 F C 2.157 177.864 175.800 -0.154 0.000 1.174 149 F CA 0.150 58.053 58.000 -0.163 0.000 1.392 149 F CB 0.553 39.500 39.000 -0.089 0.000 0.966 149 F HN 0.373 nan 8.300 nan 0.000 0.509 150 G N 0.136 108.899 108.800 -0.061 0.000 2.408 150 G HA2 -0.161 1.266 3.960 -4.222 0.000 0.217 150 G HA3 -0.161 1.266 3.960 -4.222 0.000 0.217 150 G C 1.444 176.302 174.900 -0.069 0.000 1.150 150 G CA 0.543 45.612 45.100 -0.051 0.000 0.776 150 G HN 0.414 nan 8.290 nan 0.000 0.542 151 L N 0.670 121.814 121.223 -0.132 0.000 2.607 151 L HA 0.399 2.205 4.340 -4.222 0.000 0.228 151 L C 1.530 178.348 176.870 -0.088 0.000 1.123 151 L CA -0.494 54.285 54.840 -0.102 0.000 0.890 151 L CB 0.172 42.166 42.059 -0.108 0.000 1.103 151 L HN 0.202 nan 8.230 nan 0.000 0.468 152 A N -0.185 122.581 122.820 -0.089 0.000 2.407 152 A HA 0.488 2.275 4.320 -4.222 0.000 0.248 152 A C 0.141 177.761 177.584 0.060 0.000 1.082 152 A CA 0.354 52.400 52.037 0.015 0.000 0.785 152 A CB 0.647 19.752 19.000 0.176 0.000 1.020 152 A HN 0.097 nan 8.150 nan 0.000 0.489 153 T N 0.298 114.914 114.554 0.103 0.000 2.841 153 T HA 0.482 2.299 4.350 -4.222 0.000 0.296 153 T C -0.959 173.829 174.700 0.148 0.000 1.166 153 T CA -0.372 61.782 62.100 0.089 0.000 1.007 153 T CB 1.196 70.100 68.868 0.059 0.000 1.253 153 T HN 0.574 nan 8.240 nan 0.000 0.511 154 V N 4.001 123.968 119.914 0.089 0.000 2.546 154 V HA 0.384 1.970 4.120 -4.222 0.000 0.284 154 V C 0.469 176.640 176.094 0.128 0.000 1.050 154 V CA 0.131 62.476 62.300 0.075 0.000 0.981 154 V CB 0.804 32.621 31.823 -0.009 0.000 0.990 154 V HN 0.878 nan 8.190 nan 0.000 0.474 155 F N 2.899 122.865 119.950 0.026 0.000 2.834 155 F HA 0.538 2.531 4.527 -4.224 0.000 0.332 155 F C 0.587 176.403 175.800 0.027 0.000 1.056 155 F CA -0.459 57.547 58.000 0.011 0.000 1.178 155 F CB 0.319 39.320 39.000 0.002 0.000 1.037 155 F HN 0.297 nan 8.300 nan 0.000 0.580 156 R N 0.661 120.740 120.500 -0.702 0.000 2.575 156 R HA 0.456 2.262 4.340 -4.222 0.000 0.293 156 R C -2.429 173.776 176.300 -0.159 0.000 0.983 156 R CA -0.693 55.154 56.100 -0.422 0.000 0.887 156 R CB 1.933 31.877 30.300 -0.594 0.000 1.184 156 R HN 0.257 nan 8.270 nan 0.000 0.445 157 Y N 3.938 124.125 120.300 -0.188 0.000 2.441 157 Y HA 0.193 2.209 4.550 -4.224 0.000 0.334 157 Y C -0.545 175.299 175.900 -0.094 0.000 1.061 157 Y CA -0.751 57.270 58.100 -0.132 0.000 1.032 157 Y CB 1.534 39.933 38.460 -0.102 0.000 1.266 157 Y HN 0.820 nan 8.280 nan 0.000 0.441 158 N N 4.560 123.032 118.700 -0.380 0.000 2.721 158 N HA -0.292 1.915 4.740 -4.222 0.000 0.249 158 N C -0.410 175.033 175.510 -0.112 0.000 1.072 158 N CA 1.472 54.389 53.050 -0.221 0.000 0.710 158 N CB -1.034 37.388 38.487 -0.107 0.000 0.993 158 N HN 0.860 nan 8.380 nan 0.000 0.547 159 N N -1.910 116.717 118.700 -0.121 0.000 2.741 159 N HA -0.248 1.959 4.740 -4.222 0.000 0.250 159 N C 0.001 175.487 175.510 -0.040 0.000 1.115 159 N CA 1.426 54.428 53.050 -0.079 0.000 0.724 159 N CB -0.584 37.864 38.487 -0.065 0.000 1.090 159 N HN 0.714 nan 8.380 nan 0.000 0.558 160 R N 1.144 121.627 120.500 -0.028 0.000 2.480 160 R HA 0.329 2.135 4.340 -4.222 0.000 0.306 160 R C -0.498 175.809 176.300 0.012 0.000 0.958 160 R CA -0.549 55.553 56.100 0.003 0.000 0.861 160 R CB 1.301 31.610 30.300 0.015 0.000 1.171 160 R HN 0.091 nan 8.270 nan 0.000 0.445 161 E N 3.737 123.962 120.200 0.042 0.000 2.338 161 E HA 0.118 1.935 4.350 -4.222 0.000 0.272 161 E C -0.746 175.896 176.600 0.071 0.000 1.029 161 E CA -0.323 56.131 56.400 0.091 0.000 0.872 161 E CB 0.697 30.502 29.700 0.175 0.000 1.015 161 E HN 0.485 nan 8.360 nan 0.000 0.417 162 R N 4.385 124.931 120.500 0.077 0.000 2.310 162 R HA 0.351 2.158 4.340 -4.222 0.000 0.324 162 R C -0.263 176.039 176.300 0.003 0.000 0.955 162 R CA -0.688 55.425 56.100 0.023 0.000 0.830 162 R CB 1.010 31.314 30.300 0.008 0.000 1.154 162 R HN 0.431 nan 8.270 nan 0.000 0.458 163 L N 3.802 124.969 121.223 -0.094 0.000 2.467 163 L HA 0.192 1.998 4.340 -4.222 0.000 0.270 163 L C 0.166 176.875 176.870 -0.269 0.000 1.205 163 L CA -0.109 54.599 54.840 -0.219 0.000 0.828 163 L CB 0.306 42.178 42.059 -0.312 0.000 1.101 163 L HN 0.424 nan 8.230 nan 0.000 0.479 164 L N 2.175 123.127 121.223 -0.452 0.000 2.295 164 L HA 0.238 2.044 4.340 -4.222 0.000 0.285 164 L C 0.421 176.686 176.870 -1.008 0.000 1.035 164 L CA -0.395 54.108 54.840 -0.562 0.000 0.806 164 L CB 1.391 43.223 42.059 -0.379 0.000 1.214 164 L HN 0.682 nan 8.230 nan 0.000 0.426 165 N N 0.711 119.083 118.700 -0.547 0.000 2.273 165 N HA 0.034 2.241 4.740 -4.222 0.000 0.192 165 N C 0.044 175.462 175.510 -0.153 0.000 1.132 165 N CA -0.249 52.559 53.050 -0.404 0.000 0.887 165 N CB 0.377 38.733 38.487 -0.218 0.000 1.048 165 N HN 0.381 nan 8.380 nan 0.000 0.490 166 K N 0.401 120.747 120.400 -0.091 0.000 2.258 166 K HA 0.200 1.986 4.320 -4.222 0.000 0.264 166 K C -0.304 176.392 176.600 0.160 0.000 1.007 166 K CA 0.056 56.359 56.287 0.028 0.000 0.941 166 K CB 0.879 33.385 32.500 0.010 0.000 0.966 166 K HN 0.119 nan 8.250 nan 0.000 0.480 167 M N 2.314 121.985 119.600 0.118 0.000 2.129 167 M HA 0.250 2.197 4.480 -4.222 0.000 0.348 167 M C -0.940 175.402 176.300 0.071 0.000 1.116 167 M CA -0.530 54.840 55.300 0.117 0.000 1.022 167 M CB 1.105 33.744 32.600 0.065 0.000 1.599 167 M HN 0.609 nan 8.290 nan 0.000 0.449 168 C N 1.930 121.273 119.300 0.072 0.000 2.994 168 C HA 0.982 2.909 4.460 -4.222 0.000 0.304 168 C C 0.558 175.572 174.990 0.039 0.000 1.273 168 C CA 0.146 59.192 59.018 0.046 0.000 1.537 168 C CB 1.667 29.435 27.740 0.047 0.000 2.001 168 C HN 1.096 nan 8.230 nan 0.000 0.471 169 G N 1.544 110.365 108.800 0.035 0.000 2.337 169 G HA2 0.187 1.614 3.960 -4.222 0.000 0.197 169 G HA3 0.187 1.614 3.960 -4.222 0.000 0.197 169 G C -0.878 174.059 174.900 0.062 0.000 1.238 169 G CA -0.015 45.114 45.100 0.050 0.000 1.119 169 G HN 0.847 nan 8.290 nan 0.000 0.514 170 T N 1.216 115.836 114.554 0.109 0.000 2.949 170 T HA 0.512 2.328 4.350 -4.222 0.000 0.300 170 T C 1.633 176.454 174.700 0.201 0.000 0.988 170 T CA -0.191 62.003 62.100 0.158 0.000 0.993 170 T CB 1.593 70.582 68.868 0.202 0.000 0.984 170 T HN 0.649 nan 8.240 nan 0.000 0.442 171 L N 3.418 124.717 121.223 0.126 0.000 2.054 171 L HA -0.163 1.644 4.340 -4.222 0.000 0.220 171 L C -0.637 176.301 176.870 0.114 0.000 1.081 171 L CA 2.070 56.964 54.840 0.089 0.000 0.780 171 L CB -1.026 41.066 42.059 0.056 0.000 0.893 171 L HN 0.481 nan 8.230 nan 0.000 0.438 172 P HA -0.159 nan 4.420 nan 0.000 0.219 172 P C 0.919 178.148 177.300 -0.119 0.000 1.150 172 P CA 1.447 64.502 63.100 -0.075 0.000 0.814 172 P CB -0.042 31.454 31.700 -0.340 0.000 0.787 173 Y N -1.716 118.667 120.300 0.139 0.000 2.523 173 Y HA 0.117 2.135 4.550 -4.220 0.000 0.279 173 Y C 1.366 177.425 175.900 0.265 0.000 1.139 173 Y CA -0.359 57.853 58.100 0.186 0.000 1.296 173 Y CB -0.532 37.984 38.460 0.093 0.000 1.045 173 Y HN -0.226 nan 8.280 nan 0.000 0.538 174 V N 1.474 121.540 119.914 0.253 0.000 2.715 174 V HA 0.484 2.071 4.120 -4.222 0.000 0.299 174 V C 0.444 176.357 176.094 -0.302 0.000 1.054 174 V CA -0.981 61.337 62.300 0.030 0.000 1.077 174 V CB 0.490 32.279 31.823 -0.057 0.000 0.972 174 V HN 0.249 nan 8.190 nan 0.000 0.484 175 A N 8.577 131.065 122.820 -0.555 0.000 2.462 175 A HA 0.463 2.250 4.320 -4.222 0.000 0.243 175 A C -1.057 175.964 177.584 -0.937 0.000 1.076 175 A CA -0.678 50.651 52.037 -1.180 0.000 0.773 175 A CB 0.042 18.647 19.000 -0.659 0.000 1.010 175 A HN 0.817 nan 8.150 nan 0.000 0.493 176 P HA -0.236 nan 4.420 nan 0.000 0.216 176 P C 1.122 178.151 177.300 -0.450 0.000 1.150 176 P CA 1.661 64.351 63.100 -0.682 0.000 0.837 176 P CB 0.024 31.369 31.700 -0.591 0.000 0.786 177 E N 0.854 120.798 120.200 -0.426 0.000 2.209 177 E HA -0.182 1.635 4.350 -4.222 0.000 0.196 177 E C 2.160 178.510 176.600 -0.416 0.000 0.993 177 E CA 0.815 57.033 56.400 -0.302 0.000 0.819 177 E CB -1.409 28.170 29.700 -0.201 0.000 0.745 177 E HN 0.299 nan 8.360 nan 0.000 0.477 178 L N 0.232 121.045 121.223 -0.684 0.000 2.275 178 L HA -0.034 1.772 4.340 -4.222 0.000 0.215 178 L C 2.336 179.010 176.870 -0.327 0.000 1.119 178 L CA 0.657 54.994 54.840 -0.838 0.000 0.790 178 L CB -0.008 41.539 42.059 -0.852 0.000 0.919 178 L HN 0.096 nan 8.230 nan 0.000 0.443 179 L N -0.218 120.841 121.223 -0.273 0.000 2.375 179 L HA -0.047 1.760 4.340 -4.222 0.000 0.215 179 L C 2.031 178.841 176.870 -0.099 0.000 1.108 179 L CA 0.753 55.495 54.840 -0.163 0.000 0.830 179 L CB -0.089 41.859 42.059 -0.186 0.000 0.959 179 L HN 0.357 nan 8.230 nan 0.000 0.457 180 K N -0.915 119.426 120.400 -0.099 0.000 2.438 180 K HA 0.252 2.039 4.320 -4.222 0.000 0.206 180 K C 0.304 176.899 176.600 -0.009 0.000 1.081 180 K CA -0.304 55.953 56.287 -0.049 0.000 1.053 180 K CB 0.857 33.323 32.500 -0.056 0.000 0.908 180 K HN 0.062 nan 8.250 nan 0.000 0.556 181 R N 1.092 121.608 120.500 0.025 0.000 2.686 181 R HA 0.334 2.140 4.340 -4.222 0.000 0.286 181 R C 0.429 176.821 176.300 0.153 0.000 0.969 181 R CA -0.692 55.462 56.100 0.091 0.000 0.898 181 R CB 2.055 32.430 30.300 0.124 0.000 1.183 181 R HN -0.012 nan 8.270 nan 0.000 0.456 182 R N 1.225 121.773 120.500 0.079 0.000 2.081 182 R HA -0.066 1.741 4.340 -4.222 0.000 0.235 182 R C -0.223 176.062 176.300 -0.026 0.000 1.131 182 R CA 1.600 57.720 56.100 0.033 0.000 0.960 182 R CB 0.422 30.719 30.300 -0.005 0.000 0.856 182 R HN 0.587 nan 8.270 nan 0.000 0.436 183 E N -1.325 118.845 120.200 -0.050 0.000 2.367 183 E HA 0.348 2.164 4.350 -4.222 0.000 0.273 183 E C -1.493 175.013 176.600 -0.157 0.000 0.903 183 E CA -0.753 55.477 56.400 -0.283 0.000 0.764 183 E CB 2.038 31.590 29.700 -0.247 0.000 1.252 183 E HN 0.066 nan 8.360 nan 0.000 0.446 184 F N -2.184 117.687 119.950 -0.131 0.000 2.713 184 F HA 0.415 2.408 4.527 -4.223 0.000 0.311 184 F C -0.590 175.095 175.800 -0.192 0.000 1.141 184 F CA -1.216 56.698 58.000 -0.142 0.000 0.939 184 F CB 0.670 39.629 39.000 -0.069 0.000 1.325 184 F HN 0.282 nan 8.300 nan 0.000 0.453 185 H N 0.939 120.125 119.070 0.193 0.000 2.652 185 H HA 0.450 2.472 4.556 -4.223 0.000 0.349 185 H C 0.677 176.050 175.328 0.076 0.000 1.099 185 H CA 0.522 56.620 56.048 0.084 0.000 1.417 185 H CB 1.903 31.691 29.762 0.044 0.000 1.457 185 H HN 0.936 nan 8.280 nan 0.000 0.568 186 A N 3.614 126.442 122.820 0.013 0.000 1.897 186 A HA -0.132 1.654 4.320 -4.222 0.000 0.215 186 A C 2.122 179.520 177.584 -0.310 0.000 1.181 186 A CA 1.216 53.144 52.037 -0.181 0.000 0.620 186 A CB -0.222 18.490 19.000 -0.481 0.000 0.821 186 A HN 0.806 nan 8.150 nan 0.000 0.443 187 E N -0.351 119.556 120.200 -0.489 0.000 2.031 187 E HA -0.152 1.664 4.350 -4.222 0.000 0.193 187 E C -0.661 175.895 176.600 -0.073 0.000 0.994 187 E CA 1.506 57.615 56.400 -0.484 0.000 0.800 187 E CB -0.952 28.478 29.700 -0.451 0.000 0.752 187 E HN 0.466 nan 8.360 nan 0.000 0.447 188 P HA -0.096 nan 4.420 nan 0.000 0.222 188 P C 1.276 178.665 177.300 0.148 0.000 1.147 188 P CA 0.757 63.920 63.100 0.105 0.000 0.790 188 P CB 0.129 31.895 31.700 0.109 0.000 0.780 189 V N 0.267 120.233 119.914 0.086 0.000 2.307 189 V HA -0.203 1.383 4.120 -4.222 0.000 0.245 189 V C 1.975 178.165 176.094 0.160 0.000 1.045 189 V CA 2.036 64.380 62.300 0.073 0.000 1.024 189 V CB -1.090 30.736 31.823 0.005 0.000 0.651 189 V HN 0.086 nan 8.190 nan 0.000 0.449 190 D N -0.122 120.371 120.400 0.154 0.000 2.178 190 D HA -0.118 1.988 4.640 -4.222 0.000 0.201 190 D C 2.140 178.561 176.300 0.201 0.000 0.980 190 D CA 1.020 55.136 54.000 0.194 0.000 0.842 190 D CB -0.145 40.828 40.800 0.289 0.000 0.948 190 D HN 0.281 nan 8.370 nan 0.000 0.472 191 V N 0.639 120.688 119.914 0.225 0.000 2.307 191 V HA -0.182 1.405 4.120 -4.222 0.000 0.245 191 V C 2.167 178.417 176.094 0.260 0.000 1.045 191 V CA 1.229 63.658 62.300 0.216 0.000 1.024 191 V CB -0.379 31.566 31.823 0.203 0.000 0.651 191 V HN 0.391 nan 8.190 nan 0.000 0.449 192 W N 1.651 123.021 121.300 0.117 0.000 2.315 192 W HA -0.306 1.820 4.660 -4.224 0.000 0.323 192 W C 2.866 179.465 176.519 0.133 0.000 1.233 192 W CA 3.086 60.508 57.345 0.127 0.000 1.267 192 W CB -0.838 28.685 29.460 0.105 0.000 1.160 192 W HN 0.510 nan 8.180 nan 0.000 0.474 193 S N 0.196 116.167 115.700 0.453 0.000 2.387 193 S HA -0.262 1.674 4.470 -4.222 0.000 0.230 193 S C 1.987 176.706 174.600 0.197 0.000 1.035 193 S CA 1.748 60.154 58.200 0.344 0.000 1.014 193 S CB -1.383 61.982 63.200 0.275 0.000 0.836 193 S HN 0.309 nan 8.310 nan 0.000 0.466 194 C N 1.790 121.188 119.300 0.164 0.000 2.435 194 C HA 0.148 2.075 4.460 -4.222 0.000 0.279 194 C C 3.051 178.195 174.990 0.256 0.000 1.321 194 C CA 0.335 59.461 59.018 0.180 0.000 1.752 194 C CB -1.924 25.896 27.740 0.134 0.000 1.959 194 C HN 0.795 nan 8.230 nan 0.000 0.500 195 G N 0.644 109.517 108.800 0.122 0.000 2.402 195 G HA2 -0.105 1.321 3.960 -4.222 0.000 0.216 195 G HA3 -0.105 1.321 3.960 -4.222 0.000 0.216 195 G C 1.386 176.183 174.900 -0.171 0.000 1.162 195 G CA 0.570 45.642 45.100 -0.046 0.000 0.777 195 G HN 0.385 nan 8.290 nan 0.000 0.539 196 I N 1.035 121.497 120.570 -0.181 0.000 2.361 196 I HA -0.087 1.549 4.170 -4.222 0.000 0.251 196 I C 2.856 178.898 176.117 -0.125 0.000 1.133 196 I CA 0.666 61.827 61.300 -0.233 0.000 1.413 196 I CB -0.957 36.949 38.000 -0.158 0.000 1.073 196 I HN 0.028 nan 8.210 nan 0.000 0.424 197 V N 0.628 120.559 119.914 0.028 0.000 2.427 197 V HA -0.218 1.368 4.120 -4.222 0.000 0.248 197 V C 2.466 178.541 176.094 -0.032 0.000 1.051 197 V CA 1.085 63.397 62.300 0.020 0.000 1.048 197 V CB -0.503 31.342 31.823 0.037 0.000 0.666 197 V HN 0.288 nan 8.190 nan 0.000 0.456 198 L N 0.098 121.306 121.223 -0.024 0.000 2.056 198 L HA -0.129 1.677 4.340 -4.222 0.000 0.207 198 L C 2.471 179.206 176.870 -0.224 0.000 1.078 198 L CA 2.391 57.145 54.840 -0.144 0.000 0.749 198 L CB -1.111 40.728 42.059 -0.367 0.000 0.901 198 L HN 0.349 nan 8.230 nan 0.000 0.433 199 T N 0.033 114.433 114.554 -0.257 0.000 2.665 199 T HA -0.231 1.586 4.350 -4.222 0.000 0.268 199 T C 1.880 176.406 174.700 -0.289 0.000 1.035 199 T CA 1.599 63.504 62.100 -0.324 0.000 1.151 199 T CB -0.622 67.974 68.868 -0.454 0.000 0.862 199 T HN 0.525 nan 8.240 nan 0.000 0.438 200 A N 0.918 123.601 122.820 -0.229 0.000 1.969 200 A HA 0.032 1.819 4.320 -4.222 0.000 0.218 200 A C 2.297 179.820 177.584 -0.103 0.000 1.169 200 A CA 1.263 53.207 52.037 -0.156 0.000 0.635 200 A CB -0.605 18.332 19.000 -0.104 0.000 0.810 200 A HN 0.473 nan 8.150 nan 0.000 0.445 201 M N -1.061 118.481 119.600 -0.096 0.000 2.288 201 M HA 0.076 2.022 4.480 -4.222 0.000 0.266 201 M C 1.609 177.880 176.300 -0.047 0.000 1.072 201 M CA 1.019 56.297 55.300 -0.037 0.000 1.132 201 M CB -0.149 32.465 32.600 0.023 0.000 1.386 201 M HN 0.345 nan 8.290 nan 0.000 0.432 202 L N -1.294 119.860 121.223 -0.115 0.000 2.513 202 L HA 0.164 1.970 4.340 -4.222 0.000 0.222 202 L C 2.136 178.924 176.870 -0.138 0.000 1.096 202 L CA 0.208 54.969 54.840 -0.130 0.000 0.857 202 L CB -0.205 41.728 42.059 -0.210 0.000 1.026 202 L HN 0.182 nan 8.230 nan 0.000 0.469 203 A N -1.084 121.632 122.820 -0.173 0.000 2.287 203 A HA 0.466 2.253 4.320 -4.222 0.000 0.214 203 A C 1.674 179.168 177.584 -0.150 0.000 1.228 203 A CA 0.639 52.563 52.037 -0.188 0.000 0.939 203 A CB 0.360 19.179 19.000 -0.302 0.000 0.992 203 A HN 0.345 nan 8.150 nan 0.000 0.502 204 G N 0.162 108.891 108.800 -0.117 0.000 2.184 204 G HA2 -0.265 1.162 3.960 -4.222 0.000 0.264 204 G HA3 -0.265 1.162 3.960 -4.222 0.000 0.264 204 G C -0.042 174.809 174.900 -0.081 0.000 0.975 204 G CA 0.813 45.874 45.100 -0.065 0.000 0.642 204 G HN 1.210 nan 8.290 nan 0.000 0.536 205 E N -0.645 119.460 120.200 -0.158 0.000 2.393 205 E HA 0.732 2.549 4.350 -4.222 0.000 0.273 205 E C -0.570 175.853 176.600 -0.294 0.000 0.918 205 E CA -1.405 54.879 56.400 -0.193 0.000 0.773 205 E CB 1.355 30.926 29.700 -0.215 0.000 1.275 205 E HN 0.194 nan 8.360 nan 0.000 0.451 206 L N 2.525 123.569 121.223 -0.298 0.000 2.292 206 L HA 0.309 2.115 4.340 -4.222 0.000 0.284 206 L C -1.381 175.153 176.870 -0.560 0.000 1.065 206 L CA -1.830 52.742 54.840 -0.448 0.000 0.806 206 L CB 1.173 43.004 42.059 -0.381 0.000 1.175 206 L HN 0.606 nan 8.230 nan 0.000 0.431 207 P HA -0.110 nan 4.420 nan 0.000 0.216 207 P C -0.677 176.387 177.300 -0.393 0.000 1.153 207 P CA 1.335 63.889 63.100 -0.910 0.000 0.848 207 P CB 0.082 30.835 31.700 -1.578 0.000 0.787 208 W N -2.251 118.999 121.300 -0.083 0.000 3.075 208 W HA 0.444 2.570 4.660 -4.223 0.000 0.334 208 W C 0.320 176.802 176.519 -0.061 0.000 1.243 208 W CA -0.822 56.512 57.345 -0.019 0.000 1.170 208 W CB -0.357 29.150 29.460 0.078 0.000 1.452 208 W HN -0.411 nan 8.180 nan 0.000 0.572 209 D N 0.338 120.891 120.400 0.255 0.000 2.117 209 D HA -0.117 1.989 4.640 -4.222 0.000 0.198 209 D C 0.423 176.823 176.300 0.167 0.000 0.982 209 D CA 1.646 55.728 54.000 0.138 0.000 0.828 209 D CB 0.315 41.172 40.800 0.094 0.000 0.967 209 D HN 0.560 nan 8.370 nan 0.000 0.464 210 Q N -0.947 118.975 119.800 0.204 0.000 2.522 210 Q HA 0.352 2.159 4.340 -4.222 0.000 0.285 210 Q C -3.091 172.763 176.000 -0.243 0.000 0.982 210 Q CA -1.623 54.221 55.803 0.069 0.000 0.805 210 Q CB 2.483 31.207 28.738 -0.023 0.000 1.457 210 Q HN -0.233 nan 8.270 nan 0.000 0.394 211 P HA 0.064 nan 4.420 nan 0.000 0.214 211 P C -0.870 175.823 177.300 -1.012 0.000 1.826 211 P CA 0.170 62.437 63.100 -1.388 0.000 0.977 211 P CB -0.093 30.939 31.700 -1.113 0.000 1.930 212 S N -0.693 114.699 115.700 -0.513 0.000 2.542 212 S HA 0.359 2.295 4.470 -4.222 0.000 0.293 212 S C 0.566 175.214 174.600 0.080 0.000 1.089 212 S CA -0.591 57.516 58.200 -0.155 0.000 0.961 212 S CB 1.601 64.733 63.200 -0.112 0.000 1.062 212 S HN -0.170 nan 8.310 nan 0.000 0.483 213 D N 1.812 122.276 120.400 0.106 0.000 2.221 213 D HA -0.107 1.999 4.640 -4.222 0.000 0.204 213 D C 1.953 178.289 176.300 0.061 0.000 0.982 213 D CA 1.793 55.850 54.000 0.095 0.000 0.857 213 D CB -0.183 40.644 40.800 0.045 0.000 0.934 213 D HN 0.696 nan 8.370 nan 0.000 0.475 214 S N -1.048 114.675 115.700 0.039 0.000 2.595 214 S HA -0.088 1.849 4.470 -4.222 0.000 0.235 214 S C 0.833 175.461 174.600 0.047 0.000 0.974 214 S CA -0.263 57.956 58.200 0.032 0.000 0.942 214 S CB -0.529 62.680 63.200 0.016 0.000 0.766 214 S HN 0.305 nan 8.310 nan 0.000 0.536 215 C N 1.919 121.262 119.300 0.071 0.000 2.264 215 C HA 0.533 2.460 4.460 -4.222 0.000 0.324 215 C C 1.603 176.674 174.990 0.134 0.000 1.267 215 C CA -0.676 58.403 59.018 0.100 0.000 1.618 215 C CB 0.774 28.574 27.740 0.100 0.000 2.278 215 C HN 0.629 nan 8.230 nan 0.000 0.499 216 Q N 2.814 122.686 119.800 0.120 0.000 2.045 216 Q HA -0.180 1.626 4.340 -4.222 0.000 0.206 216 Q C 1.695 177.800 176.000 0.175 0.000 0.991 216 Q CA 2.424 58.299 55.803 0.120 0.000 0.851 216 Q CB -0.006 28.792 28.738 0.100 0.000 0.911 216 Q HN 0.884 nan 8.270 nan 0.000 0.418 217 E N -1.143 119.199 120.200 0.237 0.000 2.130 217 E HA -0.201 1.615 4.350 -4.222 0.000 0.196 217 E C 1.632 178.542 176.600 0.517 0.000 0.998 217 E CA 1.439 58.054 56.400 0.358 0.000 0.806 217 E CB -0.449 29.482 29.700 0.386 0.000 0.738 217 E HN 0.496 nan 8.360 nan 0.000 0.459 218 Y N 0.524 120.963 120.300 0.232 0.000 2.286 218 Y HA -0.051 1.966 4.550 -4.222 0.000 0.293 218 Y C 2.207 178.134 175.900 0.046 0.000 1.124 218 Y CA 1.203 59.273 58.100 -0.050 0.000 1.178 218 Y CB -0.236 37.910 38.460 -0.523 0.000 1.010 218 Y HN -0.078 nan 8.280 nan 0.000 0.536 219 S N 0.310 115.998 115.700 -0.020 0.000 2.399 219 S HA -0.179 1.758 4.470 -4.222 0.000 0.231 219 S C 1.474 176.042 174.600 -0.054 0.000 1.022 219 S CA 1.455 59.597 58.200 -0.097 0.000 0.983 219 S CB -0.318 62.876 63.200 -0.010 0.000 0.803 219 S HN 0.531 nan 8.310 nan 0.000 0.480 220 D N 0.303 120.745 120.400 0.070 0.000 2.144 220 D HA -0.091 2.015 4.640 -4.222 0.000 0.200 220 D C 1.486 177.833 176.300 0.079 0.000 0.978 220 D CA 0.614 54.666 54.000 0.087 0.000 0.833 220 D CB -0.266 40.629 40.800 0.157 0.000 0.961 220 D HN 0.557 nan 8.370 nan 0.000 0.470 221 W N 2.032 123.318 121.300 -0.025 0.000 2.407 221 W HA -0.122 2.006 4.660 -4.221 0.000 0.305 221 W C 1.477 177.854 176.519 -0.237 0.000 1.196 221 W CA 0.837 58.099 57.345 -0.137 0.000 1.311 221 W CB -0.038 29.474 29.460 0.087 0.000 1.135 221 W HN -0.073 nan 8.180 nan 0.000 0.514 222 K N 0.463 120.650 120.400 -0.355 0.000 2.280 222 K HA -0.171 1.616 4.320 -4.222 0.000 0.202 222 K C 1.623 178.015 176.600 -0.346 0.000 1.047 222 K CA 1.515 57.534 56.287 -0.447 0.000 0.942 222 K CB -0.203 32.041 32.500 -0.426 0.000 0.739 222 K HN 0.256 nan 8.250 nan 0.000 0.457 223 E N 0.191 120.237 120.200 -0.256 0.000 2.479 223 E HA 0.010 1.827 4.350 -4.222 0.000 0.193 223 E C -0.264 176.213 176.600 -0.204 0.000 1.049 223 E CA -0.019 56.272 56.400 -0.182 0.000 0.870 223 E CB 0.475 30.117 29.700 -0.096 0.000 0.944 223 E HN 0.039 nan 8.360 nan 0.000 0.492 224 K N 0.366 120.575 120.400 -0.318 0.000 3.291 224 K HA -0.168 1.618 4.320 -4.222 0.000 0.290 224 K C -0.647 175.836 176.600 -0.195 0.000 1.235 224 K CA 0.619 56.712 56.287 -0.323 0.000 0.848 224 K CB -1.874 30.454 32.500 -0.287 0.000 1.295 224 K HN 0.200 nan 8.250 nan 0.000 0.497 225 K N 1.510 121.787 120.400 -0.204 0.000 2.449 225 K HA 0.030 1.817 4.320 -4.222 0.000 0.237 225 K C 1.342 177.670 176.600 -0.453 0.000 1.265 225 K CA 0.637 56.668 56.287 -0.427 0.000 1.193 225 K CB -0.277 31.967 32.500 -0.426 0.000 1.515 225 K HN 0.304 nan 8.250 nan 0.000 0.259 226 T N -2.601 111.835 114.554 -0.196 0.000 3.160 226 T HA -0.122 1.694 4.350 -4.222 0.000 0.257 226 T C 1.546 176.313 174.700 0.111 0.000 1.147 226 T CA 0.308 62.438 62.100 0.050 0.000 1.064 226 T CB -0.416 68.519 68.868 0.111 0.000 0.949 226 T HN 0.549 nan 8.240 nan 0.000 0.526 227 Y N 0.745 121.146 120.300 0.168 0.000 2.561 227 Y HA 0.498 2.515 4.550 -4.222 0.000 0.291 227 Y C 0.736 176.716 175.900 0.133 0.000 1.141 227 Y CA -1.154 57.022 58.100 0.125 0.000 1.303 227 Y CB -0.739 37.770 38.460 0.081 0.000 1.015 227 Y HN 0.161 nan 8.280 nan 0.000 0.547 228 L N 0.951 122.142 121.223 -0.054 0.000 2.448 228 L HA 0.267 2.074 4.340 -4.222 0.000 0.258 228 L C 0.032 176.940 176.870 0.065 0.000 1.104 228 L CA -0.981 53.894 54.840 0.057 0.000 0.800 228 L CB 0.357 42.416 42.059 0.000 0.000 1.241 228 L HN 0.090 nan 8.230 nan 0.000 0.472 229 N N 1.351 120.035 118.700 -0.026 0.000 2.513 229 N HA 0.181 2.388 4.740 -4.222 0.000 0.274 229 N C -1.749 173.495 175.510 -0.444 0.000 1.189 229 N CA -1.388 51.550 53.050 -0.188 0.000 0.975 229 N CB 0.922 39.320 38.487 -0.148 0.000 1.157 229 N HN 0.360 nan 8.380 nan 0.000 0.465 230 P HA 0.028 nan 4.420 nan 0.000 0.240 230 P C 0.659 177.649 177.300 -0.517 0.000 1.190 230 P CA 0.606 63.296 63.100 -0.684 0.000 0.781 230 P CB 0.089 31.276 31.700 -0.855 0.000 0.931 231 W N 1.559 122.803 121.300 -0.092 0.000 2.350 231 W HA -0.021 2.105 4.660 -4.223 0.000 0.289 231 W C 2.432 178.927 176.519 -0.039 0.000 1.215 231 W CA 0.595 57.900 57.345 -0.066 0.000 1.236 231 W CB -1.016 28.464 29.460 0.034 0.000 1.130 231 W HN -0.049 nan 8.180 nan 0.000 0.541 232 K N 1.469 121.950 120.400 0.135 0.000 2.209 232 K HA -0.172 1.615 4.320 -4.222 0.000 0.204 232 K C 1.401 178.022 176.600 0.036 0.000 1.048 232 K CA 1.171 57.517 56.287 0.098 0.000 0.940 232 K CB -0.176 32.380 32.500 0.094 0.000 0.729 232 K HN 0.114 nan 8.250 nan 0.000 0.451 233 K N 0.278 120.665 120.400 -0.022 0.000 2.487 233 K HA 0.120 1.907 4.320 -4.222 0.000 0.192 233 K C -0.059 176.512 176.600 -0.047 0.000 1.027 233 K CA 0.230 56.489 56.287 -0.045 0.000 1.054 233 K CB 0.289 32.736 32.500 -0.089 0.000 0.824 233 K HN 0.153 nan 8.250 nan 0.000 0.510 234 I N 1.064 121.618 120.570 -0.026 0.000 2.406 234 I HA 0.077 1.713 4.170 -4.222 0.000 0.290 234 I C -0.199 175.896 176.117 -0.036 0.000 0.999 234 I CA -1.045 60.221 61.300 -0.056 0.000 1.124 234 I CB 1.686 39.643 38.000 -0.072 0.000 1.289 234 I HN -0.015 nan 8.210 nan 0.000 0.441 235 D N 3.227 123.590 120.400 -0.062 0.000 2.390 235 D HA -0.072 2.035 4.640 -4.222 0.000 0.236 235 D C 1.421 177.700 176.300 -0.036 0.000 1.189 235 D CA 0.483 54.465 54.000 -0.031 0.000 0.887 235 D CB 1.067 41.858 40.800 -0.014 0.000 1.198 235 D HN 0.602 nan 8.370 nan 0.000 0.444 236 S N 1.876 117.584 115.700 0.012 0.000 2.399 236 S HA -0.188 1.749 4.470 -4.222 0.000 0.231 236 S C 1.877 176.493 174.600 0.027 0.000 1.022 236 S CA 0.866 59.086 58.200 0.033 0.000 0.983 236 S CB -0.399 62.832 63.200 0.051 0.000 0.803 236 S HN 0.527 nan 8.310 nan 0.000 0.480 237 A N 2.913 125.749 122.820 0.028 0.000 1.874 237 A HA 0.219 2.006 4.320 -4.222 0.000 0.214 237 A C 0.128 177.682 177.584 -0.049 0.000 1.189 237 A CA 1.018 53.104 52.037 0.082 0.000 0.615 237 A CB -1.556 17.583 19.000 0.232 0.000 0.830 237 A HN 0.571 nan 8.150 nan 0.000 0.443 238 P HA -0.075 nan 4.420 nan 0.000 0.221 238 P C 1.473 178.517 177.300 -0.425 0.000 1.150 238 P CA 0.501 63.057 63.100 -0.907 0.000 0.800 238 P CB -0.038 30.794 31.700 -1.447 0.000 0.787 239 L N -0.244 120.844 121.223 -0.225 0.000 2.217 239 L HA 0.068 1.875 4.340 -4.222 0.000 0.211 239 L C 2.180 179.044 176.870 -0.010 0.000 1.107 239 L CA 1.482 56.261 54.840 -0.102 0.000 0.783 239 L CB -1.458 40.596 42.059 -0.008 0.000 0.919 239 L HN -0.123 nan 8.230 nan 0.000 0.442 240 A N -0.825 122.033 122.820 0.063 0.000 1.969 240 A HA -0.150 1.636 4.320 -4.222 0.000 0.218 240 A C 2.158 179.818 177.584 0.126 0.000 1.169 240 A CA 1.648 53.777 52.037 0.155 0.000 0.635 240 A CB -0.765 18.304 19.000 0.116 0.000 0.810 240 A HN 0.450 nan 8.150 nan 0.000 0.445 241 L N -0.559 120.697 121.223 0.056 0.000 2.109 241 L HA 0.050 1.856 4.340 -4.222 0.000 0.207 241 L C 2.056 178.941 176.870 0.024 0.000 1.086 241 L CA 1.447 56.326 54.840 0.065 0.000 0.760 241 L CB -0.416 41.683 42.059 0.068 0.000 0.910 241 L HN 0.358 nan 8.230 nan 0.000 0.437 242 L N -1.428 119.761 121.223 -0.056 0.000 2.217 242 L HA -0.131 1.675 4.340 -4.222 0.000 0.211 242 L C 2.479 179.403 176.870 0.090 0.000 1.107 242 L CA 0.427 55.218 54.840 -0.083 0.000 0.783 242 L CB -0.802 41.143 42.059 -0.190 0.000 0.919 242 L HN 0.345 nan 8.230 nan 0.000 0.442 243 H N 0.627 119.801 119.070 0.173 0.000 2.421 243 H HA -0.099 1.924 4.556 -4.222 0.000 0.298 243 H C 2.038 177.414 175.328 0.079 0.000 1.087 243 H CA 1.215 57.322 56.048 0.099 0.000 1.330 243 H CB 0.239 29.956 29.762 -0.074 0.000 1.388 243 H HN 0.342 nan 8.280 nan 0.000 0.526 244 K N -0.167 120.345 120.400 0.186 0.000 2.186 244 K HA 0.057 1.843 4.320 -4.222 0.000 0.202 244 K C 2.206 178.888 176.600 0.137 0.000 1.052 244 K CA 0.416 56.786 56.287 0.138 0.000 0.965 244 K CB 0.490 33.060 32.500 0.117 0.000 0.746 244 K HN 0.167 nan 8.250 nan 0.000 0.457 245 I N 0.986 121.622 120.570 0.110 0.000 2.339 245 I HA -0.151 1.486 4.170 -4.222 0.000 0.245 245 I C 1.174 177.303 176.117 0.020 0.000 1.096 245 I CA 0.855 62.202 61.300 0.078 0.000 1.408 245 I CB 0.057 38.074 38.000 0.028 0.000 1.092 245 I HN 0.024 nan 8.210 nan 0.000 0.423 246 L N 2.166 123.346 121.223 -0.071 0.000 2.919 246 L HA 0.144 1.951 4.340 -4.222 0.000 0.242 246 L C -0.304 176.773 176.870 0.345 0.000 1.366 246 L CA -0.308 54.349 54.840 -0.305 0.000 1.212 246 L CB -0.465 41.319 42.059 -0.458 0.000 1.604 246 L HN -0.028 nan 8.230 nan 0.000 0.433 247 V N 0.540 120.695 119.914 0.402 0.000 2.432 247 V HA 0.014 1.600 4.120 -4.222 0.000 0.275 247 V C 1.382 177.801 176.094 0.541 0.000 1.043 247 V CA -0.086 62.454 62.300 0.401 0.000 0.925 247 V CB 1.831 33.800 31.823 0.243 0.000 0.985 247 V HN 0.500 nan 8.190 nan 0.000 0.466 248 E N 4.269 124.719 120.200 0.417 0.000 2.072 248 E HA -0.158 1.659 4.350 -4.222 0.000 0.191 248 E C 1.078 177.769 176.600 0.153 0.000 0.985 248 E CA 0.535 57.123 56.400 0.312 0.000 0.801 248 E CB 0.110 29.943 29.700 0.222 0.000 0.750 248 E HN 0.714 nan 8.360 nan 0.000 0.452 249 N N 1.221 120.001 118.700 0.133 0.000 2.405 249 N HA 0.003 2.210 4.740 -4.222 0.000 0.260 249 N C -1.869 173.709 175.510 0.113 0.000 1.152 249 N CA -1.701 51.404 53.050 0.092 0.000 0.948 249 N CB 1.335 39.865 38.487 0.070 0.000 1.111 249 N HN 0.012 nan 8.380 nan 0.000 0.485 250 P HA -0.056 nan 4.420 nan 0.000 0.222 250 P C 0.575 177.931 177.300 0.094 0.000 1.147 250 P CA 0.857 64.025 63.100 0.113 0.000 0.790 250 P CB 0.376 32.138 31.700 0.104 0.000 0.780 251 S N -0.289 115.458 115.700 0.077 0.000 2.470 251 S HA 0.113 2.050 4.470 -4.222 0.000 0.225 251 S C 2.018 176.647 174.600 0.048 0.000 1.006 251 S CA 0.863 59.090 58.200 0.045 0.000 0.934 251 S CB -0.375 62.851 63.200 0.043 0.000 0.778 251 S HN 0.200 nan 8.310 nan 0.000 0.517 252 A N 1.237 124.098 122.820 0.068 0.000 2.095 252 A HA 0.217 2.003 4.320 -4.222 0.000 0.212 252 A C 1.148 178.785 177.584 0.088 0.000 1.162 252 A CA -0.129 51.947 52.037 0.066 0.000 0.753 252 A CB -0.146 18.892 19.000 0.063 0.000 0.840 252 A HN 0.363 nan 8.150 nan 0.000 0.468 253 R N 0.531 121.102 120.500 0.120 0.000 2.585 253 R HA 0.201 2.008 4.340 -4.222 0.000 0.275 253 R C -0.030 176.341 176.300 0.118 0.000 1.018 253 R CA -0.150 56.042 56.100 0.154 0.000 1.072 253 R CB 0.079 30.507 30.300 0.215 0.000 0.953 253 R HN 0.440 nan 8.270 nan 0.000 0.419 254 I N 3.358 124.000 120.570 0.120 0.000 2.872 254 I HA -0.067 1.570 4.170 -4.222 0.000 0.291 254 I C 0.460 176.633 176.117 0.093 0.000 1.216 254 I CA 0.671 62.029 61.300 0.096 0.000 1.424 254 I CB 0.776 38.837 38.000 0.102 0.000 1.351 254 I HN 0.849 nan 8.210 nan 0.000 0.592 255 T N 4.206 118.801 114.554 0.068 0.000 2.944 255 T HA 0.387 2.204 4.350 -4.222 0.000 0.284 255 T C 1.315 176.046 174.700 0.052 0.000 1.010 255 T CA -0.726 61.412 62.100 0.063 0.000 1.025 255 T CB 1.387 70.282 68.868 0.045 0.000 1.079 255 T HN 0.527 nan 8.240 nan 0.000 0.516 256 I N 0.956 121.559 120.570 0.055 0.000 2.226 256 I HA -0.040 1.596 4.170 -4.222 0.000 0.245 256 I C -0.708 175.392 176.117 -0.027 0.000 1.100 256 I CA 0.898 62.207 61.300 0.015 0.000 1.374 256 I CB -1.325 36.694 38.000 0.033 0.000 1.057 256 I HN 0.525 nan 8.210 nan 0.000 0.413 257 P HA -0.143 nan 4.420 nan 0.000 0.216 257 P C 0.962 178.246 177.300 -0.027 0.000 1.150 257 P CA 1.449 64.542 63.100 -0.012 0.000 0.837 257 P CB -0.015 31.692 31.700 0.012 0.000 0.786 258 D N -1.235 119.160 120.400 -0.008 0.000 2.234 258 D HA -0.003 2.104 4.640 -4.222 0.000 0.205 258 D C 1.956 178.248 176.300 -0.014 0.000 0.962 258 D CA 0.574 54.574 54.000 0.001 0.000 0.855 258 D CB -0.517 40.298 40.800 0.025 0.000 0.951 258 D HN 0.167 nan 8.370 nan 0.000 0.500 259 I N 0.899 121.448 120.570 -0.036 0.000 2.208 259 I HA -0.253 1.384 4.170 -4.222 0.000 0.245 259 I C 2.131 178.051 176.117 -0.329 0.000 1.097 259 I CA 1.105 62.360 61.300 -0.076 0.000 1.363 259 I CB -0.116 37.862 38.000 -0.036 0.000 1.051 259 I HN -0.099 nan 8.210 nan 0.000 0.413 260 K N 0.758 120.925 120.400 -0.388 0.000 2.442 260 K HA -0.127 1.659 4.320 -4.222 0.000 0.198 260 K C 1.408 177.941 176.600 -0.110 0.000 1.044 260 K CA 0.909 56.925 56.287 -0.451 0.000 0.948 260 K CB 0.052 32.428 32.500 -0.206 0.000 0.762 260 K HN 0.387 nan 8.250 nan 0.000 0.472 261 K N 0.391 120.767 120.400 -0.040 0.000 2.358 261 K HA 0.022 1.809 4.320 -4.222 0.000 0.200 261 K C -0.149 176.505 176.600 0.090 0.000 1.030 261 K CA -0.136 56.176 56.287 0.042 0.000 1.097 261 K CB 0.418 32.936 32.500 0.029 0.000 0.862 261 K HN 0.091 nan 8.250 nan 0.000 0.534 262 D N 1.366 121.834 120.400 0.114 0.000 2.399 262 D HA -0.035 2.071 4.640 -4.222 0.000 0.241 262 D C 1.227 177.667 176.300 0.233 0.000 1.133 262 D CA 0.011 54.120 54.000 0.181 0.000 0.890 262 D CB 1.043 41.981 40.800 0.230 0.000 1.201 262 D HN -0.042 nan 8.370 nan 0.000 0.432 263 R N 2.804 123.427 120.500 0.205 0.000 2.081 263 R HA -0.149 1.657 4.340 -4.222 0.000 0.235 263 R C 1.728 178.164 176.300 0.228 0.000 1.131 263 R CA 1.446 57.657 56.100 0.185 0.000 0.960 263 R CB -0.360 30.031 30.300 0.152 0.000 0.856 263 R HN 0.793 nan 8.270 nan 0.000 0.436 264 W N 0.166 121.539 121.300 0.122 0.000 2.388 264 W HA -0.199 1.927 4.660 -4.223 0.000 0.294 264 W C 1.706 178.320 176.519 0.158 0.000 1.212 264 W CA 1.333 58.739 57.345 0.102 0.000 1.271 264 W CB -0.483 29.011 29.460 0.057 0.000 1.126 264 W HN 0.152 nan 8.180 nan 0.000 0.535 265 Y N 1.556 121.912 120.300 0.093 0.000 2.165 265 Y HA -0.268 1.748 4.550 -4.223 0.000 0.286 265 Y C 1.813 177.716 175.900 0.005 0.000 1.155 265 Y CA 2.341 60.466 58.100 0.041 0.000 1.164 265 Y CB -0.484 38.131 38.460 0.259 0.000 0.978 265 Y HN -0.115 nan 8.280 nan 0.000 0.513 266 N N 0.661 119.440 118.700 0.131 0.000 2.268 266 N HA 0.009 2.216 4.740 -4.222 0.000 0.204 266 N C -0.351 175.133 175.510 -0.045 0.000 1.124 266 N CA 0.166 53.236 53.050 0.032 0.000 0.838 266 N CB 0.082 38.626 38.487 0.095 0.000 0.994 266 N HN 0.282 nan 8.380 nan 0.000 0.489 267 K N 2.257 122.583 120.400 -0.124 0.000 2.312 267 K HA 0.245 2.032 4.320 -4.222 0.000 0.287 267 K C -2.629 173.881 176.600 -0.151 0.000 1.062 267 K CA -1.468 54.748 56.287 -0.118 0.000 0.934 267 K CB 0.844 33.277 32.500 -0.113 0.000 1.027 267 K HN -0.196 nan 8.250 nan 0.000 0.478 268 P HA 0.073 nan 4.420 nan 0.000 0.271 268 P C -1.191 176.062 177.300 -0.078 0.000 1.233 268 P CA 0.128 63.181 63.100 -0.078 0.000 0.764 268 P CB 0.472 32.145 31.700 -0.045 0.000 0.825 269 L N 2.053 123.217 121.223 -0.097 0.000 2.386 269 L HA 0.735 2.542 4.340 -4.222 0.000 0.271 269 L C 0.757 177.588 176.870 -0.066 0.000 0.993 269 L CA -0.933 53.860 54.840 -0.078 0.000 0.819 269 L CB 1.832 43.827 42.059 -0.106 0.000 1.294 269 L HN 0.177 nan 8.230 nan 0.000 0.414 270 K N 0.000 120.375 120.400 -0.042 0.000 2.780 270 K HA 0.000 1.787 4.320 -4.222 0.000 0.191 270 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 270 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543