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 1hil_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFSFS SYGMSWVRQT PDKRLEWVAT DATA SEQUENCE INGGGYTYYP DSVKGRFTIS RDNAKNTLYL QLKSEDSAMY YcARRERYDF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVXXX XXXXXSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.582 176.600 -0.030 0.000 1.382 1 E CA 0.000 56.402 56.400 0.004 0.000 0.976 1 E CB 0.000 29.714 29.700 0.023 0.000 0.812 2 V N 2.311 122.143 119.914 -0.137 0.000 2.599 2 V HA 0.112 4.232 4.120 0.000 0.000 0.300 2 V C 0.251 176.262 176.094 -0.140 0.000 1.034 2 V CA 0.821 62.959 62.300 -0.270 0.000 1.115 2 V CB 0.629 31.873 31.823 -0.965 0.000 0.934 2 V HN 0.707 nan 8.190 nan 0.000 0.485 3 Q N 4.444 124.243 119.800 -0.001 0.000 2.320 3 Q HA 0.609 4.950 4.340 0.000 0.000 0.272 3 Q C -1.966 174.081 176.000 0.078 0.000 1.023 3 Q CA -0.680 55.147 55.803 0.041 0.000 0.855 3 Q CB 1.972 30.733 28.738 0.038 0.000 1.367 3 Q HN 0.698 nan 8.270 nan 0.000 0.406 4 L N 3.220 124.487 121.223 0.075 0.000 2.341 4 L HA 0.741 5.081 4.340 0.000 0.000 0.278 4 L C -0.992 175.905 176.870 0.045 0.000 1.005 4 L CA -1.142 53.730 54.840 0.053 0.000 0.818 4 L CB 2.069 44.156 42.059 0.047 0.000 1.259 4 L HN 0.402 nan 8.230 nan 0.000 0.418 5 V N 2.194 122.115 119.914 0.011 0.000 2.447 5 V HA 0.284 4.404 4.120 0.000 0.000 0.292 5 V C -0.453 175.662 176.094 0.035 0.000 1.021 5 V CA -0.742 61.576 62.300 0.031 0.000 0.850 5 V CB 1.815 33.645 31.823 0.012 0.000 1.005 5 V HN 0.680 nan 8.190 nan 0.000 0.426 6 E N 2.182 122.431 120.200 0.081 0.000 2.313 6 E HA 0.750 5.100 4.350 0.000 0.000 0.272 6 E C -0.323 176.344 176.600 0.112 0.000 1.038 6 E CA -0.078 56.412 56.400 0.151 0.000 0.863 6 E CB 1.377 31.216 29.700 0.232 0.000 1.060 6 E HN 0.650 nan 8.360 nan 0.000 0.402 7 S N -0.137 115.636 115.700 0.123 0.000 2.579 7 S HA 0.702 5.173 4.470 0.000 0.000 0.272 7 S C 0.359 174.978 174.600 0.032 0.000 1.141 7 S CA -0.333 57.902 58.200 0.057 0.000 0.843 7 S CB 1.879 65.102 63.200 0.038 0.000 1.122 7 S HN 0.775 nan 8.310 nan 0.000 0.468 8 G N 0.401 109.195 108.800 -0.010 0.000 2.231 8 G HA2 -0.085 3.875 3.960 0.000 0.000 0.206 8 G HA3 -0.085 3.875 3.960 0.000 0.000 0.206 8 G C 0.456 175.305 174.900 -0.085 0.000 0.996 8 G CA -0.180 44.890 45.100 -0.049 0.000 0.645 8 G HN 1.194 nan 8.290 nan 0.000 0.498 9 G N -0.071 108.684 108.800 -0.075 0.000 2.414 9 G HA2 0.467 4.427 3.960 0.000 0.000 0.236 9 G HA3 0.467 4.427 3.960 0.000 0.000 0.236 9 G C -0.323 174.535 174.900 -0.070 0.000 1.293 9 G CA 1.299 46.347 45.100 -0.086 0.000 0.869 9 G HN 0.574 nan 8.290 nan 0.000 0.556 10 D N -0.445 119.912 120.400 -0.072 0.000 2.725 10 D HA 0.277 4.918 4.640 0.000 0.000 0.292 10 D C -1.307 174.971 176.300 -0.036 0.000 1.288 10 D CA -0.701 53.267 54.000 -0.055 0.000 0.784 10 D CB 1.196 41.963 40.800 -0.056 0.000 1.308 10 D HN 0.372 nan 8.370 nan 0.000 0.429 11 L N 1.592 122.805 121.223 -0.015 0.000 2.305 11 L HA 0.737 5.078 4.340 0.000 0.000 0.281 11 L C -1.147 175.742 176.870 0.032 0.000 1.085 11 L CA -0.342 54.516 54.840 0.029 0.000 0.813 11 L CB 0.960 43.054 42.059 0.059 0.000 1.157 11 L HN 0.229 nan 8.230 nan 0.000 0.436 12 V N 5.475 125.413 119.914 0.041 0.000 2.841 12 V HA 0.514 4.634 4.120 0.000 0.000 0.310 12 V C -0.546 175.572 176.094 0.041 0.000 1.090 12 V CA -0.881 61.430 62.300 0.019 0.000 0.930 12 V CB 2.161 33.970 31.823 -0.024 0.000 1.014 12 V HN 0.859 nan 8.190 nan 0.000 0.425 13 K N 5.203 125.621 120.400 0.030 0.000 2.202 13 K HA 0.383 4.703 4.320 0.000 0.000 0.264 13 K C -2.525 174.089 176.600 0.023 0.000 1.010 13 K CA -1.405 54.901 56.287 0.031 0.000 0.940 13 K CB 0.718 33.229 32.500 0.019 0.000 0.983 13 K HN 0.497 nan 8.250 nan 0.000 0.475 14 P HA -0.065 nan 4.420 nan 0.000 0.267 14 P C 0.621 177.929 177.300 0.014 0.000 1.200 14 P CA 0.727 63.841 63.100 0.024 0.000 0.772 14 P CB 0.435 32.148 31.700 0.023 0.000 0.855 15 G N 1.065 109.874 108.800 0.015 0.000 2.234 15 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 15 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 15 G C 0.697 175.597 174.900 -0.001 0.000 0.987 15 G CA 0.036 45.141 45.100 0.007 0.000 0.625 15 G HN 0.895 nan 8.290 nan 0.000 0.532 16 G N -0.499 108.298 108.800 -0.004 0.000 2.553 16 G HA2 0.593 4.553 3.960 0.000 0.000 0.278 16 G HA3 0.593 4.553 3.960 0.000 0.000 0.278 16 G C 0.045 174.922 174.900 -0.038 0.000 1.349 16 G CA 0.764 45.852 45.100 -0.020 0.000 1.037 16 G HN 0.963 nan 8.290 nan 0.000 0.508 17 S N -1.586 114.078 115.700 -0.060 0.000 2.599 17 S HA 0.725 5.195 4.470 0.000 0.000 0.294 17 S C -1.347 173.178 174.600 -0.125 0.000 1.094 17 S CA -0.381 57.763 58.200 -0.093 0.000 0.931 17 S CB 1.879 65.030 63.200 -0.082 0.000 1.093 17 S HN 0.658 nan 8.310 nan 0.000 0.488 18 L N 1.814 122.926 121.223 -0.186 0.000 2.591 18 L HA 0.533 4.874 4.340 0.000 0.000 0.257 18 L C -1.554 175.162 176.870 -0.257 0.000 0.935 18 L CA -0.272 54.445 54.840 -0.206 0.000 0.873 18 L CB 1.840 43.756 42.059 -0.238 0.000 1.397 18 L HN 0.640 nan 8.230 nan 0.000 0.414 19 K N 4.836 125.116 120.400 -0.201 0.000 2.307 19 K HA 0.662 4.983 4.320 0.000 0.000 0.263 19 K C -1.518 174.977 176.600 -0.176 0.000 0.973 19 K CA -0.585 55.589 56.287 -0.188 0.000 0.846 19 K CB 0.992 33.424 32.500 -0.112 0.000 1.100 19 K HN 0.714 nan 8.250 nan 0.000 0.438 20 L N 2.498 123.560 121.223 -0.269 0.000 2.360 20 L HA 0.443 4.784 4.340 0.000 0.000 0.271 20 L C 0.231 177.116 176.870 0.025 0.000 1.057 20 L CA -0.666 54.035 54.840 -0.232 0.000 0.803 20 L CB 1.772 43.475 42.059 -0.593 0.000 1.207 20 L HN 0.768 nan 8.230 nan 0.000 0.445 21 S N 0.135 115.932 115.700 0.162 0.000 2.632 21 S HA 0.634 5.105 4.470 0.000 0.000 0.289 21 S C -1.056 173.701 174.600 0.262 0.000 1.115 21 S CA -0.823 57.493 58.200 0.193 0.000 0.889 21 S CB 2.038 65.283 63.200 0.074 0.000 1.116 21 S HN 0.734 nan 8.310 nan 0.000 0.486 22 c N 1.984 120.624 118.600 0.067 0.000 2.505 22 c HA 0.820 5.390 4.570 0.000 0.000 0.342 22 c C 0.001 173.983 174.090 -0.179 0.000 1.121 22 c CA 0.016 56.316 56.329 -0.048 0.000 1.306 22 c CB -0.246 42.129 42.510 -0.225 0.000 1.897 22 c HN 1.242 nan 8.230 nan 0.000 0.446 23 A N 4.703 127.432 122.820 -0.152 0.000 2.260 23 A HA 0.805 5.126 4.320 0.000 0.000 0.308 23 A C 0.209 177.667 177.584 -0.209 0.000 1.254 23 A CA 0.136 52.044 52.037 -0.215 0.000 0.874 23 A CB 0.573 19.491 19.000 -0.137 0.000 1.153 23 A HN 1.838 nan 8.150 nan 0.000 0.527 24 A N 2.637 125.240 122.820 -0.362 0.000 2.317 24 A HA 0.817 5.137 4.320 0.000 0.000 0.327 24 A C 0.251 177.662 177.584 -0.290 0.000 1.178 24 A CA 0.086 51.970 52.037 -0.255 0.000 0.817 24 A CB 0.709 19.478 19.000 -0.384 0.000 1.189 24 A HN 1.885 nan 8.150 nan 0.000 0.489 25 S N 0.280 115.913 115.700 -0.112 0.000 2.588 25 S HA 0.759 5.230 4.470 0.000 0.000 0.275 25 S C 0.407 175.019 174.600 0.021 0.000 1.130 25 S CA -0.013 58.114 58.200 -0.121 0.000 0.855 25 S CB 1.294 64.449 63.200 -0.075 0.000 1.116 25 S HN 2.583 nan 8.310 nan 0.000 0.472 26 G N 0.199 108.993 108.800 -0.010 0.000 2.141 26 G HA2 -0.058 3.903 3.960 0.000 0.000 0.242 26 G HA3 -0.058 3.903 3.960 0.000 0.000 0.242 26 G C -0.261 174.748 174.900 0.181 0.000 0.982 26 G CA 0.550 45.691 45.100 0.069 0.000 0.662 26 G HN 1.948 nan 8.290 nan 0.000 0.527 27 F N -1.993 117.915 119.950 -0.069 0.000 2.779 27 F HA 0.814 5.342 4.527 0.000 0.000 0.316 27 F C -0.271 175.565 175.800 0.060 0.000 1.164 27 F CA -1.331 56.645 58.000 -0.040 0.000 0.924 27 F CB 1.000 39.892 39.000 -0.180 0.000 1.348 27 F HN 0.272 nan 8.300 nan 0.000 0.467 28 S N 1.733 117.571 115.700 0.230 0.000 2.400 28 S HA 0.232 4.702 4.470 0.000 0.000 0.295 28 S C 0.603 175.304 174.600 0.168 0.000 1.113 28 S CA -0.526 57.744 58.200 0.116 0.000 1.064 28 S CB -0.521 62.777 63.200 0.164 0.000 0.990 28 S HN 0.632 nan 8.310 nan 0.000 0.502 29 F N 5.072 124.828 119.950 -0.323 0.000 2.095 29 F HA -0.116 4.411 4.527 0.000 0.000 0.298 29 F C 2.542 178.393 175.800 0.085 0.000 1.104 29 F CA 2.271 60.104 58.000 -0.278 0.000 1.232 29 F CB -0.866 37.916 39.000 -0.364 0.000 0.987 29 F HN 0.704 nan 8.300 nan 0.000 0.475 30 S N -1.364 114.326 115.700 -0.018 0.000 2.500 30 S HA -0.130 4.341 4.470 0.000 0.000 0.239 30 S C 1.835 176.398 174.600 -0.062 0.000 0.989 30 S CA 1.141 59.283 58.200 -0.096 0.000 0.951 30 S CB -0.837 62.358 63.200 -0.008 0.000 0.759 30 S HN 0.328 nan 8.310 nan 0.000 0.523 31 S N 0.125 115.832 115.700 0.011 0.000 2.562 31 S HA 0.274 4.744 4.470 0.000 0.000 0.221 31 S C -0.498 173.896 174.600 -0.343 0.000 0.975 31 S CA -0.071 58.034 58.200 -0.159 0.000 0.918 31 S CB -0.182 62.871 63.200 -0.245 0.000 0.772 31 S HN 0.645 nan 8.310 nan 0.000 0.531 32 Y N 0.680 120.948 120.300 -0.053 0.000 2.446 32 Y HA 0.613 5.164 4.550 0.001 0.000 0.345 32 Y C 0.809 176.646 175.900 -0.105 0.000 0.984 32 Y CA -1.371 56.697 58.100 -0.053 0.000 1.058 32 Y CB 0.743 39.218 38.460 0.026 0.000 1.220 32 Y HN 0.031 nan 8.280 nan 0.000 0.455 33 G N 2.735 111.586 108.800 0.084 0.000 2.569 33 G HA2 0.489 4.450 3.960 0.000 0.000 0.249 33 G HA3 0.489 4.450 3.960 0.000 0.000 0.249 33 G C -0.598 174.352 174.900 0.084 0.000 1.216 33 G CA -0.474 44.664 45.100 0.063 0.000 0.845 33 G HN 0.363 nan 8.290 nan 0.000 0.568 34 M N -0.098 119.552 119.600 0.083 0.000 2.550 34 M HA 0.529 5.009 4.480 0.000 0.000 0.292 34 M C -0.506 175.865 176.300 0.118 0.000 1.221 34 M CA -0.686 54.660 55.300 0.078 0.000 0.873 34 M CB 1.940 34.579 32.600 0.066 0.000 1.727 34 M HN 0.485 nan 8.290 nan 0.000 0.459 35 S N -0.119 115.617 115.700 0.060 0.000 2.618 35 S HA 0.729 5.200 4.470 0.000 0.000 0.277 35 S C -1.946 172.576 174.600 -0.131 0.000 1.138 35 S CA -0.714 57.580 58.200 0.157 0.000 0.844 35 S CB 1.837 65.297 63.200 0.434 0.000 1.127 35 S HN 0.627 nan 8.310 nan 0.000 0.474 36 W N 0.971 122.319 121.300 0.079 0.000 2.573 36 W HA 0.722 5.383 4.660 0.000 0.000 0.326 36 W C -0.945 175.520 176.519 -0.090 0.000 1.049 36 W CA -0.460 56.902 57.345 0.028 0.000 1.220 36 W CB 1.390 30.925 29.460 0.125 0.000 1.373 36 W HN 0.339 nan 8.180 nan 0.000 0.507 37 V N 3.716 123.674 119.914 0.072 0.000 2.789 37 V HA 0.604 4.725 4.120 0.000 0.000 0.311 37 V C -0.335 175.807 176.094 0.081 0.000 1.073 37 V CA -1.385 60.863 62.300 -0.087 0.000 0.921 37 V CB 1.936 33.466 31.823 -0.489 0.000 1.009 37 V HN 0.590 nan 8.190 nan 0.000 0.426 38 R N 2.766 123.253 120.500 -0.022 0.000 2.803 38 R HA 0.787 5.127 4.340 0.000 0.000 0.276 38 R C -1.005 175.311 176.300 0.026 0.000 0.978 38 R CA -0.900 55.086 56.100 -0.190 0.000 0.939 38 R CB 2.338 32.168 30.300 -0.783 0.000 1.179 38 R HN 0.663 nan 8.270 nan 0.000 0.472 39 Q N 1.994 121.846 119.800 0.087 0.000 2.341 39 Q HA 0.222 4.562 4.340 0.000 0.000 0.268 39 Q C -0.728 175.304 176.000 0.054 0.000 1.013 39 Q CA -0.645 55.238 55.803 0.134 0.000 0.798 39 Q CB 1.866 30.762 28.738 0.263 0.000 1.253 39 Q HN 0.827 nan 8.270 nan 0.000 0.457 40 T N 0.955 115.535 114.554 0.044 0.000 2.766 40 T HA 0.237 4.588 4.350 0.000 0.000 0.295 40 T C -1.836 172.903 174.700 0.066 0.000 1.024 40 T CA -1.210 60.917 62.100 0.045 0.000 1.018 40 T CB 0.485 69.380 68.868 0.046 0.000 1.002 40 T HN 0.425 nan 8.240 nan 0.000 0.532 41 P HA -0.073 nan 4.420 nan 0.000 0.218 41 P C 0.814 178.160 177.300 0.077 0.000 1.148 41 P CA 1.123 64.275 63.100 0.086 0.000 0.822 41 P CB -0.162 31.602 31.700 0.105 0.000 0.784 42 D N -1.122 119.319 120.400 0.068 0.000 2.323 42 D HA -0.021 4.619 4.640 0.000 0.000 0.239 42 D C 0.260 176.593 176.300 0.055 0.000 1.129 42 D CA -0.141 53.895 54.000 0.060 0.000 0.865 42 D CB -0.862 39.969 40.800 0.053 0.000 0.913 42 D HN 0.057 nan 8.370 nan 0.000 0.517 43 K N -0.866 119.570 120.400 0.060 0.000 3.341 43 K HA -0.214 4.106 4.320 0.000 0.000 0.305 43 K C -0.218 176.415 176.600 0.055 0.000 1.270 43 K CA 0.451 56.773 56.287 0.057 0.000 0.897 43 K CB -1.117 31.409 32.500 0.044 0.000 1.264 43 K HN 0.367 nan 8.250 nan 0.000 0.468 44 R N 0.599 121.134 120.500 0.059 0.000 2.490 44 R HA 0.421 4.761 4.340 0.000 0.000 0.278 44 R C 0.313 176.660 176.300 0.078 0.000 1.069 44 R CA -0.456 55.682 56.100 0.063 0.000 1.080 44 R CB 0.614 30.950 30.300 0.060 0.000 1.030 44 R HN 0.045 nan 8.270 nan 0.000 0.491 45 L N 1.987 123.266 121.223 0.094 0.000 2.295 45 L HA 0.367 4.708 4.340 0.000 0.000 0.285 45 L C -0.090 176.854 176.870 0.123 0.000 1.035 45 L CA -0.207 54.709 54.840 0.127 0.000 0.806 45 L CB 1.439 43.593 42.059 0.159 0.000 1.214 45 L HN 0.518 nan 8.230 nan 0.000 0.426 46 E N 2.085 122.350 120.200 0.109 0.000 2.246 46 E HA 0.129 4.479 4.350 0.000 0.000 0.266 46 E C -1.531 175.146 176.600 0.128 0.000 0.880 46 E CA -0.770 55.701 56.400 0.119 0.000 0.762 46 E CB 2.105 31.846 29.700 0.068 0.000 1.180 46 E HN 0.411 nan 8.360 nan 0.000 0.416 47 W N 4.790 126.089 121.300 -0.002 0.000 2.210 47 W HA 0.102 4.762 4.660 0.000 0.000 0.330 47 W C -0.290 176.276 176.519 0.079 0.000 1.334 47 W CA 0.131 57.457 57.345 -0.031 0.000 1.227 47 W CB 0.603 30.116 29.460 0.089 0.000 1.178 47 W HN 0.343 nan 8.180 nan 0.000 0.560 48 V N 4.764 124.404 119.914 -0.455 0.000 2.806 48 V HA 0.465 4.585 4.120 0.000 0.000 0.239 48 V C 0.758 176.502 176.094 -0.584 0.000 1.113 48 V CA 0.988 63.094 62.300 -0.323 0.000 1.137 48 V CB -0.607 31.309 31.823 0.155 0.000 0.865 48 V HN 0.757 nan 8.190 nan 0.000 0.482 49 A N -1.023 121.486 122.820 -0.518 0.000 2.605 49 A HA 0.701 5.022 4.320 0.000 0.000 0.294 49 A C -0.771 176.976 177.584 0.272 0.000 1.062 49 A CA -0.267 51.612 52.037 -0.262 0.000 0.682 49 A CB 1.540 20.592 19.000 0.086 0.000 1.278 49 A HN 0.062 nan 8.150 nan 0.000 0.410 50 T N 1.306 116.117 114.554 0.429 0.000 2.900 50 T HA 0.700 5.050 4.350 0.000 0.000 0.295 50 T C -0.139 174.733 174.700 0.286 0.000 1.044 50 T CA -0.167 62.225 62.100 0.487 0.000 0.995 50 T CB 1.439 70.671 68.868 0.606 0.000 1.072 50 T HN 0.817 nan 8.240 nan 0.000 0.473 51 I N 1.313 122.023 120.570 0.233 0.000 3.767 51 I HA 0.422 4.593 4.170 0.000 0.000 0.276 51 I C 0.351 176.564 176.117 0.160 0.000 1.128 51 I CA -0.964 60.431 61.300 0.158 0.000 1.212 51 I CB 1.774 39.855 38.000 0.136 0.000 1.369 51 I HN 0.677 nan 8.210 nan 0.000 0.459 52 N N 0.377 119.090 118.700 0.021 0.000 2.368 52 N HA 0.069 4.809 4.740 0.000 0.000 0.176 52 N C 1.229 176.703 175.510 -0.059 0.000 1.021 52 N CA 1.250 54.267 53.050 -0.057 0.000 0.888 52 N CB -0.564 37.882 38.487 -0.068 0.000 0.995 52 N HN 0.615 nan 8.380 nan 0.000 0.437 53 G N -1.206 107.591 108.800 -0.006 0.000 2.777 53 G HA2 0.338 4.299 3.960 0.000 0.000 0.211 53 G HA3 0.338 4.299 3.960 0.000 0.000 0.211 53 G C 1.019 175.915 174.900 -0.007 0.000 1.149 53 G CA 0.332 45.427 45.100 -0.007 0.000 0.785 53 G HN 0.747 nan 8.290 nan 0.000 0.536 54 G N -1.011 107.791 108.800 0.003 0.000 2.194 54 G HA2 -0.166 3.795 3.960 0.000 0.000 0.236 54 G HA3 -0.166 3.795 3.960 0.000 0.000 0.236 54 G C 1.327 176.192 174.900 -0.058 0.000 0.987 54 G CA 0.662 45.765 45.100 0.004 0.000 0.635 54 G HN 1.000 nan 8.290 nan 0.000 0.520 55 G N -0.605 108.113 108.800 -0.137 0.000 2.403 55 G HA2 0.260 4.220 3.960 0.000 0.000 0.216 55 G HA3 0.260 4.220 3.960 0.000 0.000 0.216 55 G C 0.494 175.060 174.900 -0.557 0.000 1.154 55 G CA 1.052 45.925 45.100 -0.378 0.000 0.784 55 G HN 0.513 nan 8.290 nan 0.000 0.538 56 Y N 0.898 121.161 120.300 -0.062 0.000 2.341 56 Y HA 0.521 5.072 4.550 0.000 0.000 0.338 56 Y C 0.170 175.858 175.900 -0.353 0.000 0.965 56 Y CA -1.064 56.915 58.100 -0.202 0.000 1.108 56 Y CB 1.942 40.339 38.460 -0.105 0.000 1.180 56 Y HN 0.025 nan 8.280 nan 0.000 0.458 57 T N -0.155 114.157 114.554 -0.404 0.000 2.893 57 T HA 0.770 5.120 4.350 0.000 0.000 0.291 57 T C -1.357 172.904 174.700 -0.732 0.000 1.028 57 T CA -0.950 60.889 62.100 -0.436 0.000 0.995 57 T CB 1.373 70.137 68.868 -0.174 0.000 1.051 57 T HN 0.357 nan 8.240 nan 0.000 0.470 58 Y N 0.148 120.303 120.300 -0.242 0.000 2.512 58 Y HA 0.712 5.263 4.550 0.000 0.000 0.348 58 Y C -1.071 174.620 175.900 -0.349 0.000 0.990 58 Y CA -1.264 56.828 58.100 -0.014 0.000 1.033 58 Y CB 2.094 40.743 38.460 0.316 0.000 1.259 58 Y HN 0.755 nan 8.280 nan 0.000 0.461 59 Y N 1.232 121.710 120.300 0.298 0.000 2.552 59 Y HA 0.493 5.043 4.550 0.000 0.000 0.337 59 Y C -2.629 173.235 175.900 -0.060 0.000 1.094 59 Y CA -2.432 55.584 58.100 -0.140 0.000 1.028 59 Y CB 1.810 40.226 38.460 -0.073 0.000 1.321 59 Y HN 0.339 nan 8.280 nan 0.000 0.456 60 P HA 0.134 nan 4.420 nan 0.000 0.276 60 P C -0.190 177.148 177.300 0.063 0.000 1.252 60 P CA -0.152 63.025 63.100 0.128 0.000 0.802 60 P CB 1.377 33.129 31.700 0.086 0.000 1.035 61 D N 0.092 120.536 120.400 0.075 0.000 2.182 61 D HA -0.142 4.498 4.640 0.000 0.000 0.201 61 D C 1.908 178.179 176.300 -0.047 0.000 0.986 61 D CA 1.739 55.752 54.000 0.022 0.000 0.847 61 D CB -0.527 40.295 40.800 0.036 0.000 0.942 61 D HN 0.455 nan 8.370 nan 0.000 0.467 62 S N -0.275 115.387 115.700 -0.063 0.000 2.400 62 S HA -0.115 4.355 4.470 0.000 0.000 0.232 62 S C 1.987 176.440 174.600 -0.245 0.000 1.025 62 S CA 0.790 58.921 58.200 -0.115 0.000 0.993 62 S CB -0.252 62.894 63.200 -0.091 0.000 0.808 62 S HN 0.140 nan 8.310 nan 0.000 0.478 63 V N 0.669 120.384 119.914 -0.331 0.000 3.635 63 V HA 0.277 4.398 4.120 0.000 0.000 0.266 63 V C 0.900 176.717 176.094 -0.461 0.000 1.316 63 V CA -0.171 61.748 62.300 -0.635 0.000 1.060 63 V CB -0.013 31.368 31.823 -0.737 0.000 0.820 63 V HN 0.364 nan 8.190 nan 0.000 0.447 64 K N 0.491 120.730 120.400 -0.267 0.000 2.448 64 K HA 0.296 4.616 4.320 0.000 0.000 0.278 64 K C 1.305 177.766 176.600 -0.231 0.000 1.009 64 K CA 1.111 57.244 56.287 -0.257 0.000 0.995 64 K CB 0.413 32.865 32.500 -0.079 0.000 0.917 64 K HN 0.362 nan 8.250 nan 0.000 0.481 65 G N 3.738 112.377 108.800 -0.267 0.000 2.320 65 G HA2 -0.315 3.646 3.960 0.000 0.000 0.242 65 G HA3 -0.315 3.646 3.960 0.000 0.000 0.242 65 G C 0.959 175.776 174.900 -0.138 0.000 1.033 65 G CA 0.441 45.443 45.100 -0.165 0.000 0.620 65 G HN 0.711 nan 8.290 nan 0.000 0.517 66 R N -1.091 119.318 120.500 -0.151 0.000 2.167 66 R HA 0.379 4.719 4.340 0.000 0.000 0.201 66 R C 0.261 176.675 176.300 0.189 0.000 1.024 66 R CA 0.394 56.488 56.100 -0.009 0.000 1.053 66 R CB 0.267 30.559 30.300 -0.013 0.000 0.987 66 R HN 0.276 nan 8.270 nan 0.000 0.493 67 F N 0.727 120.534 119.950 -0.238 0.000 2.458 67 F HA 0.418 4.945 4.527 0.000 0.000 0.330 67 F C 0.198 175.833 175.800 -0.275 0.000 1.082 67 F CA -1.250 56.624 58.000 -0.210 0.000 0.995 67 F CB 1.904 40.821 39.000 -0.139 0.000 1.170 67 F HN -0.304 nan 8.300 nan 0.000 0.478 68 T N 4.032 118.630 114.554 0.073 0.000 2.879 68 T HA 0.480 4.830 4.350 0.000 0.000 0.290 68 T C -0.583 174.270 174.700 0.255 0.000 0.993 68 T CA -0.401 61.782 62.100 0.137 0.000 0.975 68 T CB 1.573 70.475 68.868 0.056 0.000 0.981 68 T HN 0.500 nan 8.240 nan 0.000 0.439 69 I N 3.631 124.463 120.570 0.438 0.000 2.385 69 I HA 0.673 4.843 4.170 0.000 0.000 0.294 69 I C -0.044 176.249 176.117 0.293 0.000 0.988 69 I CA -0.002 61.512 61.300 0.356 0.000 1.265 69 I CB 0.801 39.029 38.000 0.380 0.000 1.388 69 I HN 0.805 nan 8.210 nan 0.000 0.480 70 S N 7.060 122.951 115.700 0.318 0.000 2.638 70 S HA 0.764 5.234 4.470 0.000 0.000 0.274 70 S C -0.983 173.838 174.600 0.368 0.000 1.157 70 S CA -1.029 57.341 58.200 0.282 0.000 0.826 70 S CB 2.173 65.507 63.200 0.223 0.000 1.139 70 S HN 0.858 nan 8.310 nan 0.000 0.474 71 R N 0.011 120.700 120.500 0.314 0.000 2.740 71 R HA 0.676 5.016 4.340 0.000 0.000 0.273 71 R C -2.179 174.316 176.300 0.325 0.000 0.998 71 R CA -0.729 55.579 56.100 0.346 0.000 0.900 71 R CB 1.558 32.024 30.300 0.277 0.000 1.223 71 R HN 0.599 nan 8.270 nan 0.000 0.466 72 D N 1.317 121.927 120.400 0.349 0.000 2.454 72 D HA 0.203 4.844 4.640 0.000 0.000 0.247 72 D C -0.432 176.033 176.300 0.276 0.000 1.129 72 D CA -0.504 53.656 54.000 0.267 0.000 0.877 72 D CB 1.248 42.213 40.800 0.276 0.000 1.082 72 D HN 0.513 nan 8.370 nan 0.000 0.537 73 N N 2.033 120.883 118.700 0.250 0.000 2.396 73 N HA -0.047 4.693 4.740 0.000 0.000 0.180 73 N C 1.474 177.094 175.510 0.182 0.000 1.028 73 N CA 0.688 53.907 53.050 0.282 0.000 0.893 73 N CB 0.202 38.775 38.487 0.142 0.000 0.967 73 N HN 0.527 nan 8.380 nan 0.000 0.440 74 A N 0.325 123.211 122.820 0.110 0.000 2.016 74 A HA 0.018 4.338 4.320 0.000 0.000 0.217 74 A C 1.647 179.246 177.584 0.025 0.000 1.162 74 A CA 1.052 53.124 52.037 0.059 0.000 0.662 74 A CB 0.147 19.174 19.000 0.046 0.000 0.812 74 A HN -0.023 nan 8.150 nan 0.000 0.450 75 K N -0.110 120.302 120.400 0.020 0.000 2.399 75 K HA 0.123 4.443 4.320 0.000 0.000 0.204 75 K C -0.383 176.117 176.600 -0.166 0.000 1.023 75 K CA -0.260 56.002 56.287 -0.042 0.000 1.127 75 K CB -0.005 32.495 32.500 -0.000 0.000 0.856 75 K HN 0.395 nan 8.250 nan 0.000 0.514 76 N N 1.188 119.747 118.700 -0.235 0.000 2.727 76 N HA -0.137 4.603 4.740 0.000 0.000 0.249 76 N C -1.174 173.712 175.510 -1.040 0.000 1.048 76 N CA 1.078 53.696 53.050 -0.719 0.000 0.714 76 N CB -1.287 36.884 38.487 -0.525 0.000 0.959 76 N HN 0.104 nan 8.380 nan 0.000 0.544 77 T N 0.191 114.317 114.554 -0.712 0.000 2.881 77 T HA 0.571 4.921 4.350 0.000 0.000 0.290 77 T C -0.215 174.259 174.700 -0.377 0.000 1.000 77 T CA -0.627 61.129 62.100 -0.573 0.000 0.978 77 T CB 2.192 70.800 68.868 -0.432 0.000 0.997 77 T HN 0.188 nan 8.240 nan 0.000 0.443 78 L N 3.528 124.581 121.223 -0.282 0.000 2.334 78 L HA 0.740 5.080 4.340 0.000 0.000 0.275 78 L C -1.701 175.096 176.870 -0.123 0.000 1.036 78 L CA -0.385 54.468 54.840 0.022 0.000 0.807 78 L CB 0.699 42.863 42.059 0.175 0.000 1.231 78 L HN 0.613 nan 8.230 nan 0.000 0.438 79 Y N 4.094 124.629 120.300 0.392 0.000 2.536 79 Y HA 0.670 5.220 4.550 0.000 0.000 0.347 79 Y C -0.982 175.047 175.900 0.216 0.000 1.000 79 Y CA -0.824 57.444 58.100 0.281 0.000 1.051 79 Y CB 1.969 40.501 38.460 0.120 0.000 1.259 79 Y HN 0.479 nan 8.280 nan 0.000 0.468 80 L N 2.922 124.142 121.223 -0.005 0.000 2.415 80 L HA 0.506 4.846 4.340 0.000 0.000 0.268 80 L C -0.902 175.765 176.870 -0.339 0.000 0.984 80 L CA -0.586 54.036 54.840 -0.363 0.000 0.853 80 L CB 1.299 42.662 42.059 -1.160 0.000 1.215 80 L HN 0.672 nan 8.230 nan 0.000 0.419 81 Q N 4.063 123.744 119.800 -0.198 0.000 2.259 81 Q HA 0.836 5.176 4.340 0.000 0.000 0.246 81 Q C -1.742 174.068 176.000 -0.317 0.000 0.920 81 Q CA 0.077 55.752 55.803 -0.214 0.000 0.895 81 Q CB 1.282 29.951 28.738 -0.114 0.000 1.220 81 Q HN 0.720 nan 8.270 nan 0.000 0.439 82 L N 2.209 123.467 121.223 0.058 0.000 2.643 82 L HA 0.476 4.817 4.340 0.000 0.000 0.256 82 L C -1.065 175.849 176.870 0.073 0.000 0.931 82 L CA -0.670 54.224 54.840 0.088 0.000 0.895 82 L CB 2.306 44.388 42.059 0.038 0.000 1.430 82 L HN 0.602 nan 8.230 nan 0.000 0.419 83 K N 0.116 120.573 120.400 0.094 0.000 2.350 83 K HA 0.524 4.844 4.320 0.000 0.000 0.241 83 K C 0.417 177.066 176.600 0.082 0.000 0.994 83 K CA -0.793 55.535 56.287 0.068 0.000 0.839 83 K CB 2.043 34.575 32.500 0.053 0.000 1.244 83 K HN 0.491 nan 8.250 nan 0.000 0.443 84 S N 0.854 116.593 115.700 0.066 0.000 2.383 84 S HA -0.181 4.290 4.470 0.000 0.000 0.229 84 S C 1.439 176.092 174.600 0.089 0.000 1.030 84 S CA 1.316 59.561 58.200 0.075 0.000 1.002 84 S CB -0.154 63.078 63.200 0.053 0.000 0.829 84 S HN 0.596 nan 8.310 nan 0.000 0.467 85 E N 0.526 120.772 120.200 0.077 0.000 2.333 85 E HA -0.171 4.180 4.350 0.000 0.000 0.200 85 E C 0.598 177.268 176.600 0.117 0.000 1.010 85 E CA 0.839 57.286 56.400 0.078 0.000 0.841 85 E CB -0.037 29.695 29.700 0.053 0.000 0.757 85 E HN 0.448 nan 8.360 nan 0.000 0.508 86 D N -0.191 120.307 120.400 0.163 0.000 2.339 86 D HA 0.024 4.665 4.640 0.000 0.000 0.217 86 D C -0.035 176.447 176.300 0.303 0.000 1.050 86 D CA 0.171 54.336 54.000 0.275 0.000 0.856 86 D CB 0.347 41.359 40.800 0.353 0.000 0.922 86 D HN -0.105 nan 8.370 nan 0.000 0.518 87 S N 0.826 116.649 115.700 0.205 0.000 2.544 87 S HA 0.397 4.867 4.470 0.000 0.000 0.290 87 S C 0.344 175.053 174.600 0.181 0.000 1.276 87 S CA -0.116 58.201 58.200 0.194 0.000 1.075 87 S CB 0.791 64.085 63.200 0.155 0.000 0.849 87 S HN 0.377 nan 8.310 nan 0.000 0.494 88 A N 3.186 126.129 122.820 0.205 0.000 2.490 88 A HA 0.615 4.935 4.320 0.000 0.000 0.292 88 A C -1.223 176.409 177.584 0.080 0.000 1.047 88 A CA -0.897 51.179 52.037 0.064 0.000 0.632 88 A CB 0.610 19.516 19.000 -0.158 0.000 1.323 88 A HN 0.630 nan 8.150 nan 0.000 0.448 89 M N 1.193 120.781 119.600 -0.021 0.000 2.120 89 M HA 0.619 5.099 4.480 0.000 0.000 0.354 89 M C -1.703 174.467 176.300 -0.217 0.000 1.287 89 M CA 0.128 55.375 55.300 -0.088 0.000 1.103 89 M CB -0.215 32.292 32.600 -0.155 0.000 1.623 89 M HN 0.488 nan 8.290 nan 0.000 0.471 90 Y N 4.642 124.838 120.300 -0.172 0.000 2.323 90 Y HA 0.510 5.061 4.550 0.000 0.000 0.331 90 Y C -1.166 174.706 175.900 -0.046 0.000 1.092 90 Y CA 0.029 58.128 58.100 -0.001 0.000 1.150 90 Y CB 0.970 39.456 38.460 0.043 0.000 1.200 90 Y HN 0.551 nan 8.280 nan 0.000 0.472 91 Y N 1.305 121.853 120.300 0.413 0.000 2.477 91 Y HA 0.533 5.083 4.550 0.000 0.000 0.347 91 Y C -0.218 175.670 175.900 -0.019 0.000 0.981 91 Y CA -1.454 56.786 58.100 0.233 0.000 1.033 91 Y CB 1.431 40.031 38.460 0.233 0.000 1.245 91 Y HN 0.711 nan 8.280 nan 0.000 0.455 92 c N 0.750 119.240 118.600 -0.184 0.000 2.397 92 c HA 1.035 5.606 4.570 0.000 0.000 0.343 92 c C -0.057 173.813 174.090 -0.366 0.000 1.188 92 c CA -0.712 55.223 56.329 -0.656 0.000 1.992 92 c CB 0.399 42.214 42.510 -1.158 0.000 2.358 92 c HN 1.046 nan 8.230 nan 0.000 0.518 93 A N 2.285 124.881 122.820 -0.374 0.000 2.572 93 A HA 0.832 5.153 4.320 0.000 0.000 0.295 93 A C -0.799 176.723 177.584 -0.103 0.000 1.072 93 A CA -0.687 51.176 52.037 -0.290 0.000 0.691 93 A CB 1.192 19.810 19.000 -0.636 0.000 1.291 93 A HN 1.046 nan 8.150 nan 0.000 0.404 94 R N 0.392 120.867 120.500 -0.042 0.000 2.404 94 R HA 0.544 4.884 4.340 0.000 0.000 0.291 94 R C -0.305 176.004 176.300 0.016 0.000 1.025 94 R CA -0.571 55.507 56.100 -0.037 0.000 0.991 94 R CB 0.803 30.967 30.300 -0.227 0.000 1.053 94 R HN 0.702 nan 8.270 nan 0.000 0.479 95 R N 2.401 122.931 120.500 0.049 0.000 2.221 95 R HA 0.097 4.437 4.340 0.000 0.000 0.327 95 R C -0.570 175.778 176.300 0.080 0.000 1.033 95 R CA -0.315 55.796 56.100 0.018 0.000 0.887 95 R CB 0.737 31.047 30.300 0.017 0.000 1.057 95 R HN 0.527 nan 8.270 nan 0.000 0.455 96 E N 3.292 123.510 120.200 0.030 0.000 2.373 96 E HA 0.122 4.472 4.350 0.000 0.000 0.263 96 E C 0.167 176.753 176.600 -0.025 0.000 1.073 96 E CA -0.130 56.311 56.400 0.069 0.000 0.894 96 E CB 0.801 30.515 29.700 0.024 0.000 1.008 96 E HN 0.489 nan 8.360 nan 0.000 0.420 97 R N 0.492 120.910 120.500 -0.137 0.000 2.668 97 R HA 0.096 4.436 4.340 0.000 0.000 0.268 97 R C -0.206 175.914 176.300 -0.301 0.000 1.232 97 R CA -0.461 55.402 56.100 -0.395 0.000 1.166 97 R CB 0.125 29.946 30.300 -0.799 0.000 1.179 97 R HN 0.503 nan 8.270 nan 0.000 0.606 98 Y N -1.030 119.248 120.300 -0.037 0.000 4.177 98 Y HA -0.264 4.286 4.550 0.000 0.000 0.227 98 Y C -0.298 175.581 175.900 -0.035 0.000 1.154 98 Y CA 0.723 58.805 58.100 -0.030 0.000 1.887 98 Y CB -2.734 35.719 38.460 -0.012 0.000 1.594 98 Y HN 0.836 nan 8.280 nan 0.000 0.668 99 D N -0.848 119.581 120.400 0.047 0.000 4.044 99 D HA -0.177 4.464 4.640 0.000 0.000 0.242 99 D C -0.821 175.467 176.300 -0.020 0.000 1.076 99 D CA 0.701 54.697 54.000 -0.006 0.000 1.171 99 D CB -1.059 39.740 40.800 -0.001 0.000 0.866 99 D HN 0.199 nan 8.370 nan 0.000 0.413 100 F N 1.471 121.432 119.950 0.019 0.000 2.404 100 F HA 0.657 5.184 4.527 0.000 0.000 0.358 100 F C 1.126 176.973 175.800 0.078 0.000 1.120 100 F CA -0.016 57.943 58.000 -0.069 0.000 1.144 100 F CB 1.266 40.156 39.000 -0.183 0.000 1.133 100 F HN 0.316 nan 8.300 nan 0.000 0.495 101 A N 2.083 124.993 122.820 0.151 0.000 2.469 101 A HA 0.698 5.018 4.320 0.000 0.000 0.299 101 A C -1.212 176.513 177.584 0.236 0.000 1.098 101 A CA -0.875 51.262 52.037 0.168 0.000 0.737 101 A CB 0.464 19.441 19.000 -0.038 0.000 1.312 101 A HN 0.695 nan 8.150 nan 0.000 0.414 102 Y N -2.183 118.230 120.300 0.188 0.000 3.234 102 Y HA -0.186 4.365 4.550 0.000 0.000 0.207 102 Y C -0.302 175.697 175.900 0.165 0.000 1.316 102 Y CA 0.775 58.933 58.100 0.096 0.000 1.309 102 Y CB -2.370 36.045 38.460 -0.074 0.000 1.408 102 Y HN 0.609 nan 8.280 nan 0.000 0.544 103 W N 0.915 122.232 121.300 0.027 0.000 2.231 103 W HA 0.400 5.061 4.660 0.001 0.000 0.341 103 W C 1.247 177.811 176.519 0.074 0.000 1.298 103 W CA 0.234 57.585 57.345 0.010 0.000 1.266 103 W CB 0.290 29.660 29.460 -0.150 0.000 1.172 103 W HN 0.351 nan 8.180 nan 0.000 0.568 104 G N 0.981 109.993 108.800 0.352 0.000 2.516 104 G HA2 0.061 4.021 3.960 0.000 0.000 0.276 104 G HA3 0.061 4.021 3.960 0.000 0.000 0.276 104 G C 0.344 175.477 174.900 0.388 0.000 1.390 104 G CA -0.475 44.797 45.100 0.286 0.000 1.050 104 G HN 0.586 nan 8.290 nan 0.000 0.519 105 Q N -0.578 119.390 119.800 0.281 0.000 2.432 105 Q HA 0.253 4.594 4.340 0.000 0.000 0.205 105 Q C 1.149 177.319 176.000 0.283 0.000 0.945 105 Q CA 0.571 56.542 55.803 0.279 0.000 0.924 105 Q CB 0.169 28.995 28.738 0.147 0.000 1.016 105 Q HN 0.960 nan 8.270 nan 0.000 0.503 106 G N 0.567 109.464 108.800 0.162 0.000 2.690 106 G HA2 -0.186 3.775 3.960 0.000 0.000 0.686 106 G HA3 -0.186 3.775 3.960 0.000 0.000 0.686 106 G C -0.774 174.071 174.900 -0.091 0.000 1.277 106 G CA -0.301 44.645 45.100 -0.257 0.000 0.799 106 G HN 0.060 nan 8.290 nan 0.000 0.613 107 T N -0.280 114.236 114.554 -0.063 0.000 2.876 107 T HA 0.623 4.973 4.350 0.000 0.000 0.289 107 T C -0.599 174.106 174.700 0.009 0.000 1.014 107 T CA -0.376 61.724 62.100 0.000 0.000 0.986 107 T CB 1.316 70.214 68.868 0.049 0.000 1.021 107 T HN 1.559 nan 8.240 nan 0.000 0.458 108 L N 5.823 127.045 121.223 -0.002 0.000 2.282 108 L HA 0.748 5.088 4.340 0.000 0.000 0.288 108 L C -1.063 175.821 176.870 0.023 0.000 1.033 108 L CA -0.280 54.572 54.840 0.021 0.000 0.807 108 L CB 1.189 43.242 42.059 -0.010 0.000 1.209 108 L HN 0.445 nan 8.230 nan 0.000 0.423 109 V N 4.367 124.334 119.914 0.088 0.000 2.384 109 V HA 0.512 4.632 4.120 0.000 0.000 0.287 109 V C -0.095 176.046 176.094 0.078 0.000 1.020 109 V CA -0.390 61.933 62.300 0.037 0.000 0.850 109 V CB 1.661 33.464 31.823 -0.034 0.000 0.987 109 V HN 0.860 nan 8.190 nan 0.000 0.436 110 T N 4.662 119.244 114.554 0.047 0.000 2.791 110 T HA 0.465 4.815 4.350 0.000 0.000 0.288 110 T C -0.357 174.409 174.700 0.110 0.000 0.999 110 T CA -0.340 61.814 62.100 0.091 0.000 0.952 110 T CB 1.419 70.314 68.868 0.046 0.000 0.938 110 T HN 0.297 nan 8.240 nan 0.000 0.444 111 V N 3.495 123.486 119.914 0.129 0.000 2.350 111 V HA 0.759 4.879 4.120 0.000 0.000 0.276 111 V C 0.146 176.325 176.094 0.141 0.000 1.028 111 V CA -0.206 62.159 62.300 0.109 0.000 0.860 111 V CB 1.178 33.055 31.823 0.091 0.000 0.990 111 V HN 0.928 nan 8.190 nan 0.000 0.453 112 S N 3.294 119.084 115.700 0.149 0.000 2.567 112 S HA 0.665 5.135 4.470 0.000 0.000 0.270 112 S C 0.523 175.167 174.600 0.074 0.000 1.152 112 S CA 0.276 58.556 58.200 0.133 0.000 0.835 112 S CB 1.944 65.306 63.200 0.270 0.000 1.115 112 S HN 0.865 nan 8.310 nan 0.000 0.459 113 A N 1.807 124.623 122.820 -0.006 0.000 2.081 113 A HA 0.676 4.997 4.320 0.000 0.000 0.214 113 A C 1.182 178.719 177.584 -0.077 0.000 1.158 113 A CA 0.858 52.878 52.037 -0.029 0.000 0.724 113 A CB -0.833 18.142 19.000 -0.042 0.000 0.826 113 A HN 1.414 nan 8.150 nan 0.000 0.463 114 A N 0.973 123.667 122.820 -0.209 0.000 2.483 114 A HA 0.419 4.740 4.320 0.000 0.000 0.238 114 A C 0.501 178.001 177.584 -0.140 0.000 1.070 114 A CA 0.185 52.010 52.037 -0.353 0.000 0.770 114 A CB -0.032 18.387 19.000 -0.967 0.000 1.008 114 A HN 0.631 nan 8.150 nan 0.000 0.497 115 K N 0.724 121.099 120.400 -0.042 0.000 2.106 115 K HA 0.537 4.857 4.320 0.000 0.000 0.246 115 K C -0.504 176.248 176.600 0.253 0.000 0.987 115 K CA -0.540 55.812 56.287 0.108 0.000 0.904 115 K CB 0.509 33.047 32.500 0.063 0.000 1.071 115 K HN 0.402 nan 8.250 nan 0.000 0.453 116 T N 2.070 116.788 114.554 0.274 0.000 2.822 116 T HA 0.032 4.382 4.350 0.000 0.000 0.288 116 T C -0.551 174.307 174.700 0.263 0.000 0.991 116 T CA 0.318 62.602 62.100 0.307 0.000 1.176 116 T CB -0.071 68.912 68.868 0.192 0.000 0.951 116 T HN 0.535 nan 8.240 nan 0.000 0.526 117 T N 3.037 117.784 114.554 0.321 0.000 2.879 117 T HA 0.608 4.959 4.350 0.000 0.000 0.290 117 T C 0.224 175.047 174.700 0.204 0.000 0.993 117 T CA -0.704 61.524 62.100 0.213 0.000 0.975 117 T CB 1.494 70.463 68.868 0.168 0.000 0.981 117 T HN 0.748 nan 8.240 nan 0.000 0.439 118 A N 5.130 128.041 122.820 0.152 0.000 2.425 118 A HA 0.637 4.958 4.320 0.000 0.000 0.242 118 A C -2.091 175.497 177.584 0.006 0.000 1.077 118 A CA -1.130 50.968 52.037 0.101 0.000 0.781 118 A CB -0.231 18.826 19.000 0.095 0.000 1.020 118 A HN 0.561 nan 8.150 nan 0.000 0.494 119 P HA 0.259 nan 4.420 nan 0.000 0.279 119 P C -0.652 176.591 177.300 -0.095 0.000 1.252 119 P CA -0.288 62.783 63.100 -0.049 0.000 0.811 119 P CB 1.242 32.859 31.700 -0.139 0.000 1.035 120 S N 0.515 116.127 115.700 -0.145 0.000 2.462 120 S HA 0.364 4.834 4.470 0.000 0.000 0.294 120 S C -0.071 174.174 174.600 -0.591 0.000 1.144 120 S CA -0.581 57.411 58.200 -0.346 0.000 1.088 120 S CB 0.691 63.702 63.200 -0.315 0.000 1.009 120 S HN 0.198 nan 8.310 nan 0.000 0.484 121 V N 4.749 124.322 119.914 -0.567 0.000 2.370 121 V HA 0.436 4.557 4.120 0.000 0.000 0.283 121 V C -1.330 174.482 176.094 -0.469 0.000 1.023 121 V CA -0.609 61.435 62.300 -0.426 0.000 0.857 121 V CB 0.511 32.196 31.823 -0.229 0.000 0.985 121 V HN 0.767 nan 8.190 nan 0.000 0.443 122 Y N 6.000 126.310 120.300 0.018 0.000 2.376 122 Y HA 0.542 5.092 4.550 0.000 0.000 0.340 122 Y C -2.180 173.743 175.900 0.039 0.000 0.965 122 Y CA -3.276 54.842 58.100 0.029 0.000 1.078 122 Y CB 1.943 40.424 38.460 0.035 0.000 1.193 122 Y HN 0.427 nan 8.280 nan 0.000 0.452 123 P HA 0.233 nan 4.420 nan 0.000 0.275 123 P C -0.952 176.437 177.300 0.148 0.000 1.227 123 P CA -0.074 63.121 63.100 0.159 0.000 0.781 123 P CB 1.426 33.214 31.700 0.146 0.000 0.906 124 L N 2.270 123.569 121.223 0.125 0.000 2.353 124 L HA 0.604 4.944 4.340 0.000 0.000 0.270 124 L C 0.256 177.134 176.870 0.013 0.000 1.003 124 L CA -0.723 54.163 54.840 0.078 0.000 0.862 124 L CB 1.519 43.627 42.059 0.082 0.000 1.221 124 L HN 0.376 nan 8.230 nan 0.000 0.430 125 A N 4.802 127.634 122.820 0.019 0.000 2.325 125 A HA 0.923 5.243 4.320 0.000 0.000 0.333 125 A C -2.374 175.217 177.584 0.012 0.000 1.155 125 A CA -1.259 50.767 52.037 -0.019 0.000 0.814 125 A CB 0.716 19.797 19.000 0.136 0.000 1.206 125 A HN 0.468 nan 8.150 nan 0.000 0.482 126 P HA 0.363 nan 4.420 nan 0.000 0.281 126 P C 0.097 177.455 177.300 0.096 0.000 1.252 126 P CA -0.102 63.024 63.100 0.042 0.000 0.778 126 P CB 0.873 32.592 31.700 0.032 0.000 0.895 137 S N 0.791 116.503 115.700 0.020 0.000 2.671 137 S HA 0.913 5.384 4.470 0.000 0.000 0.299 137 S C -0.902 173.710 174.600 0.019 0.000 1.116 137 S CA -0.718 57.492 58.200 0.017 0.000 0.912 137 S CB 2.173 65.373 63.200 0.000 0.000 1.130 137 S HN 0.618 nan 8.310 nan 0.000 0.501 138 V N 1.001 120.921 119.914 0.010 0.000 2.680 138 V HA 0.593 4.713 4.120 0.000 0.000 0.309 138 V C -0.349 175.689 176.094 -0.093 0.000 1.052 138 V CA -0.597 61.695 62.300 -0.014 0.000 0.908 138 V CB 2.113 33.959 31.823 0.038 0.000 1.001 138 V HN 1.044 nan 8.190 nan 0.000 0.431 139 T N 5.735 120.223 114.554 -0.110 0.000 2.749 139 T HA 0.695 5.045 4.350 0.000 0.000 0.287 139 T C -0.419 174.150 174.700 -0.218 0.000 0.970 139 T CA -0.177 61.837 62.100 -0.143 0.000 0.980 139 T CB 0.744 69.571 68.868 -0.067 0.000 0.924 139 T HN 0.261 nan 8.240 nan 0.000 0.456 140 L N 2.201 123.232 121.223 -0.320 0.000 2.335 140 L HA 0.960 5.300 4.340 0.000 0.000 0.268 140 L C 0.858 177.633 176.870 -0.159 0.000 1.016 140 L CA -0.364 54.271 54.840 -0.342 0.000 0.805 140 L CB 1.396 43.120 42.059 -0.557 0.000 1.311 140 L HN 0.802 nan 8.230 nan 0.000 0.456 141 G N -1.659 107.166 108.800 0.041 0.000 2.663 141 G HA2 0.574 4.534 3.960 0.000 0.000 0.299 141 G HA3 0.574 4.534 3.960 0.000 0.000 0.299 141 G C -2.200 172.934 174.900 0.389 0.000 1.372 141 G CA -0.448 44.805 45.100 0.255 0.000 0.781 141 G HN 0.693 nan 8.290 nan 0.000 0.491 142 c N -0.022 118.784 118.600 0.345 0.000 2.871 142 c HA 0.675 5.246 4.570 0.000 0.000 0.378 142 c C -1.462 172.718 174.090 0.150 0.000 1.052 142 c CA -0.679 55.765 56.329 0.192 0.000 1.250 142 c CB 0.319 42.842 42.510 0.022 0.000 1.689 142 c HN 0.931 nan 8.230 nan 0.000 0.506 143 L N 6.804 128.110 121.223 0.138 0.000 2.313 143 L HA 0.844 5.184 4.340 0.000 0.000 0.283 143 L C -0.896 176.025 176.870 0.084 0.000 1.013 143 L CA -0.013 54.919 54.840 0.154 0.000 0.816 143 L CB 1.723 43.918 42.059 0.227 0.000 1.236 143 L HN 0.504 nan 8.230 nan 0.000 0.419 144 V N 5.315 125.280 119.914 0.085 0.000 2.349 144 V HA 0.480 4.600 4.120 0.000 0.000 0.284 144 V C -0.291 175.902 176.094 0.166 0.000 1.014 144 V CA -0.668 61.654 62.300 0.036 0.000 0.826 144 V CB 1.159 32.973 31.823 -0.015 0.000 1.009 144 V HN 0.785 nan 8.190 nan 0.000 0.431 145 K N 3.323 123.787 120.400 0.107 0.000 2.292 145 K HA 0.679 4.999 4.320 0.000 0.000 0.257 145 K C 0.591 177.270 176.600 0.131 0.000 0.940 145 K CA 0.318 56.695 56.287 0.149 0.000 0.811 145 K CB 1.633 34.250 32.500 0.195 0.000 1.120 145 K HN 0.936 nan 8.250 nan 0.000 0.428 146 G N 3.292 112.150 108.800 0.096 0.000 2.248 146 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 146 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 146 G C -0.733 174.223 174.900 0.093 0.000 1.082 146 G CA 0.730 45.862 45.100 0.053 0.000 0.863 146 G HN 0.658 nan 8.290 nan 0.000 0.495 147 Y N -2.083 118.245 120.300 0.047 0.000 2.568 147 Y HA 0.896 5.446 4.550 0.000 0.000 0.327 147 Y C -0.387 175.663 175.900 0.250 0.000 1.163 147 Y CA -3.025 55.054 58.100 -0.036 0.000 1.219 147 Y CB 1.463 39.694 38.460 -0.382 0.000 1.308 147 Y HN 0.431 nan 8.280 nan 0.000 0.503 148 F N 2.655 122.741 119.950 0.226 0.000 2.652 148 F HA 0.522 5.049 4.527 0.000 0.000 0.320 148 F C -3.010 173.040 175.800 0.416 0.000 1.115 148 F CA -1.957 56.226 58.000 0.306 0.000 1.053 148 F CB 2.177 41.263 39.000 0.144 0.000 1.297 148 F HN 0.463 nan 8.300 nan 0.000 0.471 149 P HA 0.255 nan 4.420 nan 0.000 0.310 149 P C -0.919 176.361 177.300 -0.033 0.000 1.309 149 P CA -0.291 62.399 63.100 -0.683 0.000 0.769 149 P CB 1.255 32.520 31.700 -0.726 0.000 1.327 150 E N 0.267 120.327 120.200 -0.232 0.000 2.392 150 E HA 0.201 4.552 4.350 0.000 0.000 0.259 150 E C -1.660 174.892 176.600 -0.081 0.000 1.108 150 E CA -0.907 55.405 56.400 -0.147 0.000 0.916 150 E CB -0.229 29.260 29.700 -0.351 0.000 0.989 150 E HN 0.437 nan 8.360 nan 0.000 0.432 151 P HA 0.298 nan 4.420 nan 0.000 0.286 151 P C -0.825 176.447 177.300 -0.046 0.000 1.292 151 P CA -0.541 62.524 63.100 -0.058 0.000 0.842 151 P CB 1.246 32.904 31.700 -0.071 0.000 1.207 152 V N -4.053 115.769 119.914 -0.154 0.000 2.914 152 V HA 0.718 4.838 4.120 0.000 0.000 0.314 152 V C -0.365 175.632 176.094 -0.163 0.000 1.084 152 V CA -0.535 61.627 62.300 -0.229 0.000 0.963 152 V CB 1.483 32.986 31.823 -0.533 0.000 1.025 152 V HN 0.510 nan 8.190 nan 0.000 0.432 153 T N 3.985 118.453 114.554 -0.145 0.000 2.855 153 T HA 0.774 5.124 4.350 0.000 0.000 0.281 153 T C -0.614 173.999 174.700 -0.144 0.000 1.007 153 T CA -0.202 61.828 62.100 -0.117 0.000 1.009 153 T CB 1.262 70.073 68.868 -0.095 0.000 0.983 153 T HN 0.872 nan 8.240 nan 0.000 0.455 163 S N -0.286 115.441 115.700 0.045 0.000 3.614 163 S HA -0.153 4.317 4.470 0.000 0.000 0.360 163 S C 1.369 175.984 174.600 0.024 0.000 1.023 163 S CA 1.715 59.925 58.200 0.017 0.000 1.114 163 S CB -1.461 61.748 63.200 0.015 0.000 0.907 163 S HN 1.102 nan 8.310 nan 0.000 0.470 164 G N -0.483 108.342 108.800 0.042 0.000 2.253 164 G HA2 -0.368 3.592 3.960 0.000 0.000 0.251 164 G HA3 -0.368 3.592 3.960 0.000 0.000 0.251 164 G C 0.921 175.850 174.900 0.048 0.000 0.998 164 G CA 0.642 45.766 45.100 0.041 0.000 0.621 164 G HN 0.992 nan 8.290 nan 0.000 0.524 165 S N -0.379 115.352 115.700 0.052 0.000 2.440 165 S HA 0.116 4.586 4.470 0.000 0.000 0.238 165 S C 1.004 175.631 174.600 0.044 0.000 1.010 165 S CA 0.810 59.036 58.200 0.043 0.000 0.972 165 S CB 0.072 63.298 63.200 0.044 0.000 0.774 165 S HN 0.512 nan 8.310 nan 0.000 0.501 166 L N 1.766 123.032 121.223 0.071 0.000 2.276 166 L HA 0.293 4.634 4.340 0.000 0.000 0.286 166 L C 0.262 177.158 176.870 0.043 0.000 1.024 166 L CA -0.245 54.623 54.840 0.047 0.000 0.826 166 L CB 1.400 43.499 42.059 0.066 0.000 1.211 166 L HN 0.173 nan 8.230 nan 0.000 0.422 167 S N -0.846 114.853 115.700 -0.003 0.000 2.691 167 S HA 0.093 4.563 4.470 0.000 0.000 0.258 167 S C 0.435 174.994 174.600 -0.068 0.000 1.078 167 S CA -0.309 57.882 58.200 -0.015 0.000 1.000 167 S CB 0.409 63.605 63.200 -0.007 0.000 0.942 167 S HN 0.542 nan 8.310 nan 0.000 0.521 168 S N 1.878 117.536 115.700 -0.070 0.000 2.545 168 S HA 0.683 5.153 4.470 0.000 0.000 0.275 168 S C 0.797 175.321 174.600 -0.127 0.000 1.299 168 S CA -0.079 58.068 58.200 -0.089 0.000 1.048 168 S CB 0.473 63.638 63.200 -0.058 0.000 0.938 168 S HN 1.512 nan 8.310 nan 0.000 0.496 172 H N 1.167 120.185 119.070 -0.088 0.000 2.609 172 H HA 0.716 5.272 4.556 0.000 0.000 0.344 172 H C -0.428 174.684 175.328 -0.361 0.000 1.040 172 H CA -0.389 55.496 56.048 -0.272 0.000 1.216 172 H CB 2.058 31.589 29.762 -0.385 0.000 1.529 172 H HN 0.585 nan 8.280 nan 0.000 0.519 173 T N 4.155 118.538 114.554 -0.285 0.000 2.779 173 T HA 0.335 4.685 4.350 0.000 0.000 0.280 173 T C -0.468 174.017 174.700 -0.358 0.000 0.987 173 T CA -0.657 61.341 62.100 -0.170 0.000 0.966 173 T CB 0.241 69.091 68.868 -0.030 0.000 0.933 173 T HN 0.227 nan 8.240 nan 0.000 0.442 174 F N 4.372 124.393 119.950 0.118 0.000 2.385 174 F HA 0.396 4.923 4.527 0.000 0.000 0.336 174 F C -1.551 174.302 175.800 0.089 0.000 1.100 174 F CA -2.569 55.489 58.000 0.097 0.000 1.116 174 F CB 0.367 39.420 39.000 0.088 0.000 1.166 174 F HN 0.316 nan 8.300 nan 0.000 0.511 175 P HA 0.053 nan 4.420 nan 0.000 0.264 175 P C -0.644 176.765 177.300 0.183 0.000 1.183 175 P CA -0.183 63.004 63.100 0.145 0.000 0.763 175 P CB 0.450 32.222 31.700 0.120 0.000 0.807 176 A N 3.278 126.196 122.820 0.163 0.000 2.483 176 A HA 0.409 4.729 4.320 0.000 0.000 0.238 176 A C 0.374 178.114 177.584 0.260 0.000 1.070 176 A CA -0.152 52.014 52.037 0.215 0.000 0.770 176 A CB -0.118 18.975 19.000 0.154 0.000 1.008 176 A HN 0.454 nan 8.150 nan 0.000 0.497 177 V N 0.482 120.557 119.914 0.269 0.000 2.735 177 V HA 0.654 4.774 4.120 0.000 0.000 0.310 177 V C -0.501 175.667 176.094 0.123 0.000 1.061 177 V CA -1.043 61.377 62.300 0.199 0.000 0.913 177 V CB 1.455 33.344 31.823 0.110 0.000 1.005 177 V HN 0.810 nan 8.190 nan 0.000 0.428 178 L N 4.420 125.623 121.223 -0.033 0.000 2.261 178 L HA 0.608 4.948 4.340 0.000 0.000 0.289 178 L C 0.002 176.765 176.870 -0.178 0.000 1.059 178 L CA 0.104 54.753 54.840 -0.319 0.000 0.816 178 L CB 0.908 42.712 42.059 -0.425 0.000 1.191 178 L HN 0.982 nan 8.230 nan 0.000 0.431 179 Q N 3.560 123.260 119.800 -0.166 0.000 2.348 179 Q HA 0.780 5.120 4.340 0.000 0.000 0.265 179 Q C 0.031 175.954 176.000 -0.128 0.000 0.998 179 Q CA -0.547 55.193 55.803 -0.106 0.000 0.831 179 Q CB 1.420 30.122 28.738 -0.061 0.000 1.251 179 Q HN 0.637 nan 8.270 nan 0.000 0.456 184 L N 0.536 121.579 121.223 -0.300 0.000 2.409 184 L HA 0.493 4.833 4.340 0.000 0.000 0.262 184 L C -0.883 175.812 176.870 -0.291 0.000 0.992 184 L CA -0.961 53.759 54.840 -0.201 0.000 0.817 184 L CB 1.897 43.889 42.059 -0.111 0.000 1.350 184 L HN -0.192 nan 8.230 nan 0.000 0.411 185 Y N 0.056 120.180 120.300 -0.293 0.000 2.376 185 Y HA 0.532 5.082 4.550 0.000 0.000 0.325 185 Y C 0.411 176.063 175.900 -0.413 0.000 1.199 185 Y CA -0.264 57.561 58.100 -0.459 0.000 1.206 185 Y CB 2.010 39.929 38.460 -0.903 0.000 1.229 185 Y HN 0.374 nan 8.280 nan 0.000 0.480 186 T N 3.813 118.387 114.554 0.034 0.000 2.893 186 T HA 0.619 4.969 4.350 0.000 0.000 0.293 186 T C -1.542 173.294 174.700 0.226 0.000 1.027 186 T CA -0.688 61.494 62.100 0.135 0.000 0.988 186 T CB 1.278 70.204 68.868 0.097 0.000 1.043 186 T HN 0.547 nan 8.240 nan 0.000 0.461 187 L N 2.293 123.686 121.223 0.284 0.000 2.393 187 L HA 0.889 5.229 4.340 0.000 0.000 0.260 187 L C -0.915 176.089 176.870 0.224 0.000 1.002 187 L CA -0.385 54.615 54.840 0.267 0.000 0.818 187 L CB 2.042 44.274 42.059 0.288 0.000 1.369 187 L HN 0.849 nan 8.230 nan 0.000 0.412 188 S N 1.304 117.168 115.700 0.273 0.000 2.651 188 S HA 0.822 5.292 4.470 0.000 0.000 0.279 188 S C -1.033 173.829 174.600 0.436 0.000 1.148 188 S CA -0.697 57.676 58.200 0.288 0.000 0.837 188 S CB 1.757 65.088 63.200 0.218 0.000 1.138 188 S HN 0.719 nan 8.310 nan 0.000 0.478 189 S N 0.369 116.324 115.700 0.425 0.000 2.541 189 S HA 0.806 5.276 4.470 0.000 0.000 0.271 189 S C -1.015 173.919 174.600 0.558 0.000 1.133 189 S CA -0.353 58.140 58.200 0.487 0.000 0.876 189 S CB 1.419 64.872 63.200 0.421 0.000 1.105 189 S HN 1.476 nan 8.310 nan 0.000 0.470 190 S N 1.928 117.906 115.700 0.463 0.000 2.568 190 S HA 0.865 5.336 4.470 0.000 0.000 0.302 190 S C -0.977 173.577 174.600 -0.077 0.000 1.082 190 S CA -0.754 57.586 58.200 0.234 0.000 1.009 190 S CB 1.588 64.952 63.200 0.273 0.000 1.069 190 S HN 1.043 nan 8.310 nan 0.000 0.500 191 V N 1.501 121.164 119.914 -0.420 0.000 2.686 191 V HA 0.666 4.786 4.120 0.000 0.000 0.306 191 V C -1.009 174.861 176.094 -0.373 0.000 1.065 191 V CA -0.156 61.784 62.300 -0.599 0.000 0.894 191 V CB 2.199 33.226 31.823 -1.326 0.000 1.004 191 V HN 1.120 nan 8.190 nan 0.000 0.424 192 T N 6.501 120.914 114.554 -0.234 0.000 2.758 192 T HA 0.644 4.994 4.350 0.000 0.000 0.285 192 T C -0.358 174.260 174.700 -0.137 0.000 0.981 192 T CA -0.231 61.780 62.100 -0.149 0.000 0.965 192 T CB 1.147 69.978 68.868 -0.061 0.000 0.927 192 T HN 0.991 nan 8.240 nan 0.000 0.448 193 V N 1.088 120.934 119.914 -0.114 0.000 3.113 193 V HA 0.740 4.860 4.120 0.000 0.000 0.316 193 V C 0.266 176.355 176.094 -0.008 0.000 1.125 193 V CA -1.023 61.241 62.300 -0.061 0.000 1.026 193 V CB 1.532 33.328 31.823 -0.045 0.000 1.080 193 V HN 0.678 nan 8.190 nan 0.000 0.444 194 T N 1.649 116.211 114.554 0.013 0.000 2.918 194 T HA 0.174 4.525 4.350 0.000 0.000 0.302 194 T C 1.418 176.157 174.700 0.066 0.000 1.045 194 T CA 0.529 62.647 62.100 0.031 0.000 1.114 194 T CB 1.147 70.029 68.868 0.023 0.000 0.965 194 T HN 0.959 nan 8.240 nan 0.000 0.540 195 S N 1.700 117.442 115.700 0.071 0.000 2.465 195 S HA -0.086 4.385 4.470 0.000 0.000 0.241 195 S C 1.388 176.033 174.600 0.074 0.000 1.000 195 S CA 0.506 58.764 58.200 0.096 0.000 0.964 195 S CB -0.328 62.914 63.200 0.070 0.000 0.763 195 S HN 0.848 nan 8.310 nan 0.000 0.512 199 W N 5.774 127.069 121.300 -0.008 0.000 2.438 199 W HA 0.644 5.304 4.660 0.000 0.000 0.324 199 W C -2.749 173.771 176.519 0.002 0.000 1.119 199 W CA -1.783 55.562 57.345 -0.000 0.000 1.221 199 W CB 1.056 30.513 29.460 -0.006 0.000 1.253 199 W HN 0.089 nan 8.180 nan 0.000 0.555 203 Q N 2.096 121.903 119.800 0.011 0.000 2.293 203 Q HA 0.616 4.957 4.340 0.000 0.000 0.251 203 Q C -0.770 175.302 176.000 0.121 0.000 0.930 203 Q CA -0.016 55.823 55.803 0.060 0.000 0.893 203 Q CB 1.012 29.797 28.738 0.079 0.000 1.215 203 Q HN 0.232 nan 8.270 nan 0.000 0.425 204 S N 2.110 117.884 115.700 0.124 0.000 2.565 204 S HA 0.306 4.777 4.470 0.000 0.000 0.276 204 S C -0.079 174.656 174.600 0.225 0.000 1.326 204 S CA -0.412 57.900 58.200 0.186 0.000 1.045 204 S CB 0.417 63.695 63.200 0.131 0.000 0.918 204 S HN 0.343 nan 8.310 nan 0.000 0.505 205 I N 3.350 124.101 120.570 0.301 0.000 2.382 205 I HA 0.372 4.542 4.170 0.000 0.000 0.286 205 I C 0.452 176.750 176.117 0.303 0.000 1.002 205 I CA -0.229 61.232 61.300 0.268 0.000 1.135 205 I CB 0.807 38.904 38.000 0.162 0.000 1.288 205 I HN 0.506 nan 8.210 nan 0.000 0.448 209 N N 3.852 122.346 118.700 -0.343 0.000 2.457 209 N HA 0.610 5.350 4.740 0.000 0.000 0.250 209 N C -0.645 174.732 175.510 -0.222 0.000 0.982 209 N CA -0.454 52.473 53.050 -0.204 0.000 0.941 209 N CB 1.753 40.160 38.487 -0.134 0.000 1.120 209 N HN 0.481 nan 8.380 nan 0.000 0.505 210 V N 1.093 120.894 119.914 -0.188 0.000 2.581 210 V HA 0.856 4.976 4.120 0.000 0.000 0.303 210 V C -0.251 175.762 176.094 -0.135 0.000 1.041 210 V CA -0.808 61.382 62.300 -0.184 0.000 0.907 210 V CB 1.527 33.230 31.823 -0.200 0.000 0.994 210 V HN 0.747 nan 8.190 nan 0.000 0.442 211 A N 2.684 125.428 122.820 -0.127 0.000 2.374 211 A HA 0.662 4.982 4.320 0.000 0.000 0.305 211 A C -0.908 176.636 177.584 -0.067 0.000 1.053 211 A CA -0.493 51.491 52.037 -0.088 0.000 0.726 211 A CB 1.020 19.971 19.000 -0.082 0.000 1.229 211 A HN 0.985 nan 8.150 nan 0.000 0.431 212 H N 4.550 123.525 119.070 -0.157 0.000 2.786 212 H HA 0.301 4.857 4.556 0.001 0.000 0.284 212 H C -2.290 172.978 175.328 -0.100 0.000 1.104 212 H CA -1.929 54.019 56.048 -0.167 0.000 1.339 212 H CB 1.673 31.334 29.762 -0.168 0.000 1.427 212 H HN 0.354 nan 8.280 nan 0.000 0.497 213 P HA -0.145 nan 4.420 nan 0.000 0.215 213 P C 1.313 178.423 177.300 -0.316 0.000 1.153 213 P CA 1.801 64.759 63.100 -0.237 0.000 0.853 213 P CB 0.241 31.834 31.700 -0.177 0.000 0.788 214 A N -0.314 122.173 122.820 -0.555 0.000 2.015 214 A HA -0.125 4.196 4.320 0.000 0.000 0.219 214 A C 2.072 179.515 177.584 -0.236 0.000 1.163 214 A CA 2.000 53.808 52.037 -0.381 0.000 0.646 214 A CB -1.208 17.574 19.000 -0.364 0.000 0.806 214 A HN 0.342 nan 8.150 nan 0.000 0.448 215 S N -2.239 113.314 115.700 -0.246 0.000 2.540 215 S HA 0.307 4.778 4.470 0.000 0.000 0.218 215 S C 0.625 175.223 174.600 -0.004 0.000 0.977 215 S CA 0.753 58.962 58.200 0.015 0.000 0.918 215 S CB -0.161 63.178 63.200 0.230 0.000 0.806 215 S HN 1.104 nan 8.310 nan 0.000 0.496 216 S N 0.870 116.532 115.700 -0.064 0.000 3.706 216 S HA -0.141 4.329 4.470 0.000 0.000 0.363 216 S C -0.166 174.427 174.600 -0.013 0.000 0.999 216 S CA 0.826 59.001 58.200 -0.042 0.000 1.143 216 S CB -1.974 61.208 63.200 -0.030 0.000 0.902 216 S HN 0.767 nan 8.310 nan 0.000 0.476 217 T N 3.015 117.572 114.554 0.004 0.000 2.797 217 T HA 0.549 4.899 4.350 0.000 0.000 0.279 217 T C -0.392 174.299 174.700 -0.015 0.000 0.991 217 T CA -0.577 61.530 62.100 0.012 0.000 0.979 217 T CB 1.536 70.434 68.868 0.051 0.000 0.943 217 T HN 0.311 nan 8.240 nan 0.000 0.444 218 K N 2.311 122.694 120.400 -0.028 0.000 2.507 218 K HA 0.674 4.994 4.320 0.000 0.000 0.251 218 K C -1.449 175.123 176.600 -0.047 0.000 0.943 218 K CA -0.827 55.434 56.287 -0.044 0.000 0.794 218 K CB 2.439 34.915 32.500 -0.040 0.000 1.188 218 K HN 0.342 nan 8.250 nan 0.000 0.428 219 V N 1.434 121.309 119.914 -0.066 0.000 2.577 219 V HA 0.290 4.411 4.120 0.000 0.000 0.303 219 V C -1.028 175.020 176.094 -0.076 0.000 1.042 219 V CA -1.059 61.201 62.300 -0.067 0.000 0.872 219 V CB 1.992 33.764 31.823 -0.085 0.000 0.998 219 V HN 0.660 nan 8.190 nan 0.000 0.423 220 D N 3.426 123.795 120.400 -0.053 0.000 2.454 220 D HA 0.341 4.981 4.640 0.000 0.000 0.225 220 D C -0.228 176.053 176.300 -0.033 0.000 1.081 220 D CA -0.443 53.527 54.000 -0.051 0.000 0.864 220 D CB 1.954 42.738 40.800 -0.026 0.000 1.040 220 D HN 0.456 nan 8.370 nan 0.000 0.517 221 K N 2.076 122.445 120.400 -0.052 0.000 2.264 221 K HA 0.180 4.500 4.320 0.000 0.000 0.277 221 K C -0.268 176.354 176.600 0.036 0.000 1.067 221 K CA -0.600 55.678 56.287 -0.014 0.000 0.900 221 K CB 0.642 33.118 32.500 -0.041 0.000 1.124 221 K HN 0.016 nan 8.250 nan 0.000 0.469 222 K N 5.331 125.775 120.400 0.074 0.000 2.322 222 K HA 0.184 4.504 4.320 0.000 0.000 0.283 222 K C -0.053 176.648 176.600 0.169 0.000 1.042 222 K CA -0.583 55.781 56.287 0.128 0.000 0.958 222 K CB 0.458 33.029 32.500 0.119 0.000 0.984 222 K HN 0.503 nan 8.250 nan 0.000 0.473 227 P HA -0.077 nan 4.420 nan 0.000 0.214 227 P C 0.084 177.478 177.300 0.157 0.000 1.162 227 P CA 0.988 64.226 63.100 0.231 0.000 0.874 227 P CB 0.390 32.053 31.700 -0.061 0.000 0.784 228 R N 0.000 120.554 120.500 0.090 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.141 56.100 0.068 0.000 0.921 228 R CB 0.000 30.323 30.300 0.038 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535