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 2hup_1_A DATA FIRST_RESID 15 DATA SEQUENCE YDFLFKLVLV GDASVGKTCV VQRFKTGAFX XXXXXXXXXD FTMKTLEIQG DATA SEQUENCE KRVKLQIWDT AGQERFRTIT QSYYRSANGA ILAYDITKRS SFLSVPHWIE DATA SEQUENCE DVRKYAGSNI VQLLIGNKSD LSELREVSLA EAQSLAEHYD ILCAIETSAK DATA SEQUENCE DSSNVEEAFL RVATELIMRH GG 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.793 175.900 -0.178 0.000 1.272 15 Y CA 0.000 58.037 58.100 -0.105 0.000 1.940 15 Y CB 0.000 38.401 38.460 -0.099 0.000 1.050 16 D N 0.824 121.192 120.400 -0.053 0.000 2.201 16 D HA 0.099 4.735 4.640 -0.006 0.000 0.209 16 D C -0.409 175.411 176.300 -0.800 0.000 0.961 16 D CA 1.577 55.351 54.000 -0.378 0.000 0.861 16 D CB 0.478 41.112 40.800 -0.277 0.000 0.997 16 D HN 0.162 nan 8.370 nan 0.000 0.486 17 F N -0.025 119.838 119.950 -0.144 0.000 2.588 17 F HA 0.394 4.918 4.527 -0.006 0.000 0.310 17 F C -0.527 174.928 175.800 -0.575 0.000 1.082 17 F CA -1.198 56.528 58.000 -0.457 0.000 0.929 17 F CB 2.031 40.542 39.000 -0.815 0.000 1.254 17 F HN -0.330 nan 8.300 nan 0.000 0.455 18 L N 3.479 124.437 121.223 -0.441 0.000 2.325 18 L HA 0.724 5.060 4.340 -0.006 0.000 0.281 18 L C -1.867 174.755 176.870 -0.413 0.000 1.004 18 L CA -0.243 54.360 54.840 -0.395 0.000 0.823 18 L CB 0.411 42.357 42.059 -0.188 0.000 1.236 18 L HN 0.358 nan 8.230 nan 0.000 0.415 19 F N 3.280 123.218 119.950 -0.021 0.000 2.495 19 F HA 0.559 5.082 4.527 -0.006 0.000 0.327 19 F C 0.059 175.864 175.800 0.009 0.000 1.103 19 F CA -0.992 56.982 58.000 -0.043 0.000 0.949 19 F CB 1.737 40.703 39.000 -0.057 0.000 1.142 19 F HN 0.310 nan 8.300 nan 0.000 0.457 20 K N 4.301 124.816 120.400 0.192 0.000 2.281 20 K HA 0.602 4.919 4.320 -0.006 0.000 0.272 20 K C -1.053 175.583 176.600 0.060 0.000 1.048 20 K CA -0.301 56.053 56.287 0.110 0.000 0.898 20 K CB 1.144 33.598 32.500 -0.077 0.000 1.128 20 K HN 0.516 nan 8.250 nan 0.000 0.460 21 L N 2.782 124.134 121.223 0.215 0.000 2.334 21 L HA 0.584 4.920 4.340 -0.006 0.000 0.276 21 L C -0.545 176.523 176.870 0.330 0.000 1.014 21 L CA -1.272 53.688 54.840 0.201 0.000 0.815 21 L CB 1.832 44.039 42.059 0.247 0.000 1.268 21 L HN 0.269 nan 8.230 nan 0.000 0.428 22 V N 3.777 123.841 119.914 0.250 0.000 2.604 22 V HA 0.502 4.619 4.120 -0.006 0.000 0.305 22 V C -1.011 175.178 176.094 0.159 0.000 1.043 22 V CA -0.645 61.842 62.300 0.312 0.000 0.888 22 V CB 2.273 34.342 31.823 0.411 0.000 0.995 22 V HN 0.520 nan 8.190 nan 0.000 0.429 23 L N 8.105 129.408 121.223 0.132 0.000 2.287 23 L HA 0.807 5.144 4.340 -0.006 0.000 0.287 23 L C -0.445 176.370 176.870 -0.092 0.000 1.022 23 L CA 0.003 54.846 54.840 0.005 0.000 0.814 23 L CB 1.537 43.614 42.059 0.031 0.000 1.217 23 L HN 0.637 nan 8.230 nan 0.000 0.420 24 V N 2.190 121.947 119.914 -0.261 0.000 3.001 24 V HA 1.138 5.255 4.120 -0.006 0.000 0.314 24 V C -0.191 175.367 176.094 -0.893 0.000 1.099 24 V CA 0.097 62.004 62.300 -0.656 0.000 0.989 24 V CB 1.347 32.724 31.823 -0.742 0.000 1.040 24 V HN 1.184 nan 8.190 nan 0.000 0.434 25 G N 1.105 109.079 108.800 -1.376 0.000 2.339 25 G HA2 0.364 4.320 3.960 -0.006 0.000 0.302 25 G HA3 0.364 4.320 3.960 -0.006 0.000 0.302 25 G C -1.816 173.034 174.900 -0.083 0.000 1.425 25 G CA -0.669 43.959 45.100 -0.788 0.000 0.899 25 G HN 0.890 nan 8.290 nan 0.000 0.619 26 D N 0.282 120.878 120.400 0.326 0.000 2.361 26 D HA 0.505 5.141 4.640 -0.006 0.000 0.239 26 D C 1.149 177.567 176.300 0.196 0.000 1.200 26 D CA 0.964 55.188 54.000 0.373 0.000 0.915 26 D CB 0.998 41.985 40.800 0.312 0.000 1.170 26 D HN 0.848 nan 8.370 nan 0.000 0.444 27 A N 0.775 123.702 122.820 0.178 0.000 2.546 27 A HA 0.294 4.611 4.320 -0.006 0.000 0.243 27 A C 1.058 178.696 177.584 0.090 0.000 1.063 27 A CA 0.674 52.780 52.037 0.114 0.000 0.757 27 A CB -0.020 19.038 19.000 0.096 0.000 0.991 27 A HN 0.614 nan 8.150 nan 0.000 0.503 28 S N -0.070 115.669 115.700 0.065 0.000 3.450 28 S HA -0.189 4.278 4.470 -0.006 0.000 0.288 28 S C 0.749 175.384 174.600 0.059 0.000 1.256 28 S CA 1.394 59.627 58.200 0.054 0.000 0.910 28 S CB -2.213 61.019 63.200 0.053 0.000 1.090 28 S HN 2.193 nan 8.310 nan 0.000 0.630 29 V N -0.924 119.024 119.914 0.057 0.000 3.461 29 V HA 0.600 4.717 4.120 -0.006 0.000 0.267 29 V C 1.733 177.841 176.094 0.025 0.000 1.186 29 V CA 1.220 63.548 62.300 0.047 0.000 1.154 29 V CB -0.366 31.489 31.823 0.054 0.000 0.802 29 V HN 1.823 nan 8.190 nan 0.000 0.474 30 G N 0.531 109.353 108.800 0.036 0.000 2.131 30 G HA2 -0.234 3.722 3.960 -0.006 0.000 0.201 30 G HA3 -0.234 3.722 3.960 -0.006 0.000 0.201 30 G C 0.553 175.476 174.900 0.040 0.000 1.000 30 G CA 0.379 45.510 45.100 0.053 0.000 0.680 30 G HN 0.514 nan 8.290 nan 0.000 0.514 31 K N -0.322 120.087 120.400 0.014 0.000 2.002 31 K HA -0.065 4.251 4.320 -0.006 0.000 0.209 31 K C 2.570 179.195 176.600 0.041 0.000 1.048 31 K CA 1.928 58.220 56.287 0.008 0.000 0.930 31 K CB -0.375 32.109 32.500 -0.027 0.000 0.714 31 K HN 0.312 nan 8.250 nan 0.000 0.438 32 T N 1.086 115.656 114.554 0.027 0.000 2.746 32 T HA -0.163 4.184 4.350 -0.006 0.000 0.267 32 T C 2.208 176.938 174.700 0.049 0.000 1.039 32 T CA 1.257 63.371 62.100 0.025 0.000 1.142 32 T CB -0.493 68.373 68.868 -0.004 0.000 0.866 32 T HN 0.297 nan 8.240 nan 0.000 0.444 33 C N 0.996 120.333 119.300 0.061 0.000 2.413 33 C HA -0.034 4.422 4.460 -0.006 0.000 0.276 33 C C 2.840 177.939 174.990 0.182 0.000 1.248 33 C CA 0.121 59.211 59.018 0.120 0.000 1.742 33 C CB -1.277 26.588 27.740 0.209 0.000 2.017 33 C HN 0.358 nan 8.230 nan 0.000 0.481 34 V N 0.944 120.954 119.914 0.159 0.000 2.252 34 V HA -0.241 3.875 4.120 -0.006 0.000 0.249 34 V C 2.408 178.654 176.094 0.253 0.000 1.056 34 V CA 2.475 64.884 62.300 0.182 0.000 1.022 34 V CB -0.726 31.171 31.823 0.122 0.000 0.641 34 V HN 0.483 nan 8.190 nan 0.000 0.445 35 V N -0.655 119.394 119.914 0.226 0.000 2.427 35 V HA -0.271 3.845 4.120 -0.006 0.000 0.248 35 V C 2.622 178.813 176.094 0.162 0.000 1.051 35 V CA 2.158 64.594 62.300 0.227 0.000 1.048 35 V CB -0.836 31.087 31.823 0.166 0.000 0.666 35 V HN 0.648 nan 8.190 nan 0.000 0.456 36 Q N -0.121 119.749 119.800 0.118 0.000 2.050 36 Q HA -0.214 4.122 4.340 -0.006 0.000 0.202 36 Q C 2.535 178.595 176.000 0.100 0.000 0.980 36 Q CA 1.667 57.515 55.803 0.076 0.000 0.840 36 Q CB -0.494 28.270 28.738 0.043 0.000 0.898 36 Q HN 0.637 nan 8.270 nan 0.000 0.424 37 R N -0.647 119.948 120.500 0.159 0.000 2.094 37 R HA -0.106 4.230 4.340 -0.006 0.000 0.239 37 R C 2.118 178.519 176.300 0.168 0.000 1.137 37 R CA 1.977 58.179 56.100 0.171 0.000 0.943 37 R CB -1.318 29.103 30.300 0.201 0.000 0.850 37 R HN 0.584 nan 8.270 nan 0.000 0.433 38 F N 1.846 121.806 119.950 0.017 0.000 2.171 38 F HA -0.211 4.312 4.527 -0.007 0.000 0.300 38 F C 2.278 178.015 175.800 -0.105 0.000 1.090 38 F CA 1.652 59.610 58.000 -0.070 0.000 1.293 38 F CB -0.125 38.739 39.000 -0.226 0.000 1.013 38 F HN -0.085 nan 8.300 nan 0.000 0.486 39 K N -0.050 120.283 120.400 -0.112 0.000 2.029 39 K HA -0.044 4.272 4.320 -0.006 0.000 0.205 39 K C 2.063 178.580 176.600 -0.139 0.000 1.042 39 K CA 2.260 58.427 56.287 -0.200 0.000 0.949 39 K CB -0.932 31.517 32.500 -0.087 0.000 0.740 39 K HN 0.304 nan 8.250 nan 0.000 0.442 40 T N -4.090 110.430 114.554 -0.056 0.000 3.015 40 T HA 0.252 4.599 4.350 -0.006 0.000 0.250 40 T C 1.345 176.037 174.700 -0.013 0.000 1.057 40 T CA 0.546 62.626 62.100 -0.034 0.000 1.066 40 T CB 0.115 68.975 68.868 -0.013 0.000 0.959 40 T HN 0.400 nan 8.240 nan 0.000 0.488 41 G N 1.283 110.090 108.800 0.012 0.000 2.143 41 G HA2 0.048 4.005 3.960 -0.006 0.000 0.249 41 G HA3 0.048 4.005 3.960 -0.006 0.000 0.249 41 G C 0.192 175.132 174.900 0.066 0.000 0.981 41 G CA -0.018 45.106 45.100 0.039 0.000 0.665 41 G HN 1.219 nan 8.290 nan 0.000 0.528 42 A N -0.885 121.980 122.820 0.075 0.000 2.330 42 A HA 0.980 5.296 4.320 -0.006 0.000 0.329 42 A C -0.653 177.034 177.584 0.171 0.000 1.135 42 A CA -0.298 51.797 52.037 0.096 0.000 0.817 42 A CB 1.896 20.924 19.000 0.047 0.000 1.269 42 A HN 1.430 nan 8.150 nan 0.000 0.469 55 F N 2.180 121.956 119.950 -0.289 0.000 2.553 55 F HA 0.340 4.864 4.527 -0.005 0.000 0.335 55 F C 0.574 176.286 175.800 -0.147 0.000 1.148 55 F CA -0.519 57.274 58.000 -0.346 0.000 0.963 55 F CB 2.208 40.894 39.000 -0.522 0.000 1.217 55 F HN 0.118 nan 8.300 nan 0.000 0.441 56 T N 1.195 115.790 114.554 0.067 0.000 2.885 56 T HA 0.758 5.104 4.350 -0.006 0.000 0.285 56 T C -0.456 174.287 174.700 0.072 0.000 1.019 56 T CA -0.965 61.166 62.100 0.052 0.000 1.010 56 T CB 1.731 70.612 68.868 0.022 0.000 1.022 56 T HN 0.323 nan 8.240 nan 0.000 0.466 57 M N 2.229 121.845 119.600 0.027 0.000 2.436 57 M HA 0.654 5.130 4.480 -0.006 0.000 0.331 57 M C -0.556 175.719 176.300 -0.042 0.000 1.135 57 M CA -0.773 54.531 55.300 0.007 0.000 0.987 57 M CB 1.659 34.256 32.600 -0.006 0.000 1.687 57 M HN 0.910 nan 8.290 nan 0.000 0.445 58 K N 1.041 121.409 120.400 -0.054 0.000 2.588 58 K HA 0.441 4.757 4.320 -0.006 0.000 0.250 58 K C -1.504 175.053 176.600 -0.071 0.000 0.972 58 K CA -0.067 56.149 56.287 -0.117 0.000 0.821 58 K CB 1.631 33.997 32.500 -0.224 0.000 1.249 58 K HN 0.678 nan 8.250 nan 0.000 0.442 59 T N 4.629 119.152 114.554 -0.051 0.000 2.837 59 T HA 0.543 4.889 4.350 -0.006 0.000 0.285 59 T C -0.674 174.042 174.700 0.027 0.000 0.984 59 T CA -0.521 61.599 62.100 0.033 0.000 1.049 59 T CB 0.360 69.326 68.868 0.162 0.000 0.947 59 T HN 0.377 nan 8.240 nan 0.000 0.472 60 L N 2.607 123.882 121.223 0.086 0.000 2.354 60 L HA 0.577 4.913 4.340 -0.006 0.000 0.264 60 L C -0.508 176.435 176.870 0.121 0.000 1.008 60 L CA -1.061 53.841 54.840 0.104 0.000 0.819 60 L CB 2.375 44.535 42.059 0.169 0.000 1.339 60 L HN 0.548 nan 8.230 nan 0.000 0.420 61 E N 2.672 122.935 120.200 0.104 0.000 2.145 61 E HA 0.535 4.881 4.350 -0.006 0.000 0.270 61 E C -1.018 175.648 176.600 0.110 0.000 0.906 61 E CA -0.041 56.420 56.400 0.103 0.000 0.761 61 E CB 2.071 31.815 29.700 0.073 0.000 1.116 61 E HN 0.316 nan 8.360 nan 0.000 0.408 62 I N 3.287 123.932 120.570 0.126 0.000 2.466 62 I HA 0.151 4.317 4.170 -0.006 0.000 0.279 62 I C -0.318 175.865 176.117 0.110 0.000 1.033 62 I CA -0.414 60.957 61.300 0.119 0.000 1.123 62 I CB 0.999 39.080 38.000 0.135 0.000 1.237 62 I HN 0.531 nan 8.210 nan 0.000 0.460 63 Q N 4.159 124.011 119.800 0.087 0.000 2.452 63 Q HA -0.241 4.096 4.340 -0.006 0.000 0.318 63 Q C 1.111 177.160 176.000 0.082 0.000 1.386 63 Q CA 0.821 56.670 55.803 0.076 0.000 0.872 63 Q CB -0.984 27.798 28.738 0.074 0.000 1.151 63 Q HN 1.213 nan 8.270 nan 0.000 0.417 64 G N -2.699 106.146 108.800 0.075 0.000 2.184 64 G HA2 -0.362 3.595 3.960 -0.006 0.000 0.264 64 G HA3 -0.362 3.595 3.960 -0.006 0.000 0.264 64 G C 0.097 175.047 174.900 0.084 0.000 0.975 64 G CA 0.731 45.871 45.100 0.067 0.000 0.642 64 G HN 0.793 nan 8.290 nan 0.000 0.536 65 K N -0.344 120.132 120.400 0.125 0.000 2.213 65 K HA 0.923 5.239 4.320 -0.006 0.000 0.270 65 K C 0.113 176.815 176.600 0.170 0.000 1.002 65 K CA 0.652 57.043 56.287 0.173 0.000 0.868 65 K CB 0.624 33.308 32.500 0.306 0.000 1.093 65 K HN 1.622 nan 8.250 nan 0.000 0.454 66 R N 1.315 121.898 120.500 0.138 0.000 2.242 66 R HA 0.554 4.890 4.340 -0.006 0.000 0.334 66 R C -0.335 176.109 176.300 0.241 0.000 1.071 66 R CA -0.252 55.948 56.100 0.167 0.000 0.922 66 R CB -0.103 30.258 30.300 0.101 0.000 1.023 66 R HN 0.679 nan 8.270 nan 0.000 0.458 67 V N 3.226 123.266 119.914 0.211 0.000 2.384 67 V HA 0.380 4.497 4.120 -0.006 0.000 0.287 67 V C 0.196 176.299 176.094 0.014 0.000 1.020 67 V CA -1.036 61.335 62.300 0.119 0.000 0.850 67 V CB 1.557 33.471 31.823 0.152 0.000 0.987 67 V HN 0.868 nan 8.190 nan 0.000 0.436 68 K N 5.209 125.477 120.400 -0.220 0.000 2.248 68 K HA 0.612 4.928 4.320 -0.006 0.000 0.281 68 K C -1.093 175.400 176.600 -0.179 0.000 1.054 68 K CA -0.425 55.619 56.287 -0.405 0.000 0.903 68 K CB 0.648 32.576 32.500 -0.953 0.000 1.077 68 K HN 0.628 nan 8.250 nan 0.000 0.474 69 L N 4.162 125.362 121.223 -0.037 0.000 2.317 69 L HA 0.350 4.686 4.340 -0.006 0.000 0.281 69 L C -0.117 176.812 176.870 0.098 0.000 1.024 69 L CA -0.766 54.132 54.840 0.097 0.000 0.810 69 L CB 1.775 43.955 42.059 0.201 0.000 1.240 69 L HN 0.553 nan 8.230 nan 0.000 0.427 70 Q N 3.949 123.852 119.800 0.172 0.000 2.340 70 Q HA 0.568 4.905 4.340 -0.006 0.000 0.259 70 Q C -1.090 175.121 176.000 0.352 0.000 0.964 70 Q CA -0.334 55.620 55.803 0.252 0.000 0.900 70 Q CB 2.293 31.217 28.738 0.309 0.000 1.228 70 Q HN 0.508 nan 8.270 nan 0.000 0.449 71 I N 2.066 122.841 120.570 0.342 0.000 2.389 71 I HA 0.326 4.492 4.170 -0.006 0.000 0.288 71 I C -0.993 175.356 176.117 0.388 0.000 0.999 71 I CA -0.732 60.784 61.300 0.360 0.000 1.129 71 I CB 1.018 39.182 38.000 0.273 0.000 1.288 71 I HN 0.415 nan 8.210 nan 0.000 0.444 72 W N 4.587 125.887 121.300 0.000 0.000 2.361 72 W HA 0.330 4.986 4.660 -0.007 0.000 0.309 72 W C 0.075 176.488 176.519 -0.177 0.000 1.122 72 W CA -0.726 56.475 57.345 -0.238 0.000 1.208 72 W CB 0.851 30.082 29.460 -0.381 0.000 1.246 72 W HN 0.356 nan 8.180 nan 0.000 0.490 73 D N 1.444 121.755 120.400 -0.148 0.000 2.634 73 D HA 0.138 4.775 4.640 -0.006 0.000 0.318 73 D C 0.855 177.032 176.300 -0.205 0.000 1.226 73 D CA -0.026 53.908 54.000 -0.109 0.000 0.899 73 D CB 0.214 40.969 40.800 -0.075 0.000 1.025 73 D HN 0.273 nan 8.370 nan 0.000 0.501 74 T N -1.944 112.518 114.554 -0.152 0.000 3.023 74 T HA 0.463 4.810 4.350 -0.006 0.000 0.253 74 T C 1.018 175.787 174.700 0.115 0.000 1.038 74 T CA -0.090 61.950 62.100 -0.100 0.000 0.962 74 T CB 0.343 69.082 68.868 -0.215 0.000 1.018 74 T HN 0.240 nan 8.240 nan 0.000 0.521 75 A N 0.686 123.552 122.820 0.076 0.000 2.407 75 A HA 0.587 4.903 4.320 -0.006 0.000 0.248 75 A C 1.668 179.333 177.584 0.135 0.000 1.082 75 A CA 0.232 52.348 52.037 0.132 0.000 0.785 75 A CB -0.829 18.162 19.000 -0.014 0.000 1.020 75 A HN 1.401 nan 8.150 nan 0.000 0.489 76 G N 0.423 109.338 108.800 0.192 0.000 2.176 76 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.253 76 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.253 76 G C 0.040 174.987 174.900 0.079 0.000 0.979 76 G CA 0.553 45.735 45.100 0.137 0.000 0.641 76 G HN 0.941 nan 8.290 nan 0.000 0.530 77 Q N -0.364 119.484 119.800 0.080 0.000 2.339 77 Q HA 0.506 4.842 4.340 -0.006 0.000 0.268 77 Q C 0.664 176.653 176.000 -0.018 0.000 1.027 77 Q CA -0.583 55.212 55.803 -0.013 0.000 0.759 77 Q CB 1.818 30.508 28.738 -0.080 0.000 1.244 77 Q HN 0.218 nan 8.270 nan 0.000 0.464 78 E N 2.891 123.069 120.200 -0.037 0.000 2.204 78 E HA -0.189 4.157 4.350 -0.006 0.000 0.194 78 E C 1.721 178.295 176.600 -0.043 0.000 0.989 78 E CA 1.357 57.751 56.400 -0.011 0.000 0.824 78 E CB 0.242 29.937 29.700 -0.009 0.000 0.756 78 E HN 0.582 nan 8.360 nan 0.000 0.477 79 R N -0.559 119.844 120.500 -0.161 0.000 2.211 79 R HA -0.144 4.192 4.340 -0.006 0.000 0.240 79 R C 0.711 176.942 176.300 -0.113 0.000 1.144 79 R CA 1.402 57.365 56.100 -0.229 0.000 0.992 79 R CB -0.454 29.576 30.300 -0.450 0.000 0.869 79 R HN 0.154 nan 8.270 nan 0.000 0.462 80 F N 0.299 120.263 119.950 0.023 0.000 2.678 80 F HA 0.356 4.879 4.527 -0.007 0.000 0.305 80 F C 2.058 177.888 175.800 0.051 0.000 1.090 80 F CA -1.185 56.838 58.000 0.038 0.000 1.272 80 F CB 0.055 39.056 39.000 0.002 0.000 1.060 80 F HN -0.079 nan 8.300 nan 0.000 0.576 81 R N 1.197 121.812 120.500 0.192 0.000 2.070 81 R HA -0.154 4.182 4.340 -0.006 0.000 0.232 81 R C 2.355 178.682 176.300 0.046 0.000 1.138 81 R CA 2.708 58.881 56.100 0.121 0.000 0.936 81 R CB -0.975 29.379 30.300 0.090 0.000 0.839 81 R HN 0.299 nan 8.270 nan 0.000 0.429 82 T N -1.441 113.141 114.554 0.047 0.000 2.857 82 T HA -0.045 4.301 4.350 -0.006 0.000 0.266 82 T C 2.080 176.780 174.700 -0.001 0.000 1.048 82 T CA 1.396 63.492 62.100 -0.007 0.000 1.139 82 T CB -0.453 68.429 68.868 0.024 0.000 0.874 82 T HN 0.235 nan 8.240 nan 0.000 0.455 83 I N 1.908 122.542 120.570 0.107 0.000 2.194 83 I HA -0.202 3.964 4.170 -0.006 0.000 0.246 83 I C 2.894 179.134 176.117 0.205 0.000 1.093 83 I CA 1.714 63.126 61.300 0.187 0.000 1.355 83 I CB -0.718 37.450 38.000 0.279 0.000 1.046 83 I HN 0.321 nan 8.210 nan 0.000 0.413 84 T N -0.325 114.320 114.554 0.152 0.000 2.777 84 T HA -0.194 4.152 4.350 -0.006 0.000 0.266 84 T C 1.853 176.157 174.700 -0.659 0.000 1.040 84 T CA 1.152 63.224 62.100 -0.046 0.000 1.141 84 T CB -0.223 68.648 68.868 0.005 0.000 0.868 84 T HN 0.403 nan 8.240 nan 0.000 0.444 85 Q N 0.734 120.139 119.800 -0.658 0.000 2.124 85 Q HA -0.091 4.245 4.340 -0.006 0.000 0.202 85 Q C 2.627 178.327 176.000 -0.500 0.000 0.977 85 Q CA 1.492 56.755 55.803 -0.900 0.000 0.850 85 Q CB -0.256 27.875 28.738 -1.012 0.000 0.901 85 Q HN 0.455 nan 8.270 nan 0.000 0.429 86 S N -0.317 115.235 115.700 -0.246 0.000 2.382 86 S HA -0.200 4.266 4.470 -0.006 0.000 0.228 86 S C 1.810 176.391 174.600 -0.030 0.000 1.027 86 S CA 0.892 59.059 58.200 -0.057 0.000 0.991 86 S CB -0.294 62.919 63.200 0.021 0.000 0.823 86 S HN 0.531 nan 8.310 nan 0.000 0.469 87 Y N 1.116 121.248 120.300 -0.281 0.000 2.224 87 Y HA -0.102 4.444 4.550 -0.007 0.000 0.289 87 Y C 1.756 177.514 175.900 -0.237 0.000 1.146 87 Y CA 1.523 59.358 58.100 -0.443 0.000 1.182 87 Y CB -0.765 37.031 38.460 -1.107 0.000 0.983 87 Y HN 0.312 nan 8.280 nan 0.000 0.524 88 Y N -0.182 120.023 120.300 -0.158 0.000 2.181 88 Y HA -0.312 4.234 4.550 -0.006 0.000 0.284 88 Y C 2.958 178.781 175.900 -0.129 0.000 1.179 88 Y CA 1.562 59.579 58.100 -0.139 0.000 1.179 88 Y CB -1.613 36.861 38.460 0.023 0.000 0.973 88 Y HN 0.048 nan 8.280 nan 0.000 0.519 89 R N 0.335 120.887 120.500 0.088 0.000 2.115 89 R HA -0.087 4.249 4.340 -0.006 0.000 0.230 89 R C 2.220 178.498 176.300 -0.036 0.000 1.111 89 R CA 1.403 57.537 56.100 0.056 0.000 0.976 89 R CB -0.996 29.353 30.300 0.082 0.000 0.870 89 R HN 0.651 nan 8.270 nan 0.000 0.445 90 S N -1.173 114.443 115.700 -0.139 0.000 2.511 90 S HA 0.453 4.919 4.470 -0.006 0.000 0.214 90 S C 0.914 175.340 174.600 -0.290 0.000 0.997 90 S CA 0.131 58.227 58.200 -0.173 0.000 0.908 90 S CB 0.269 63.375 63.200 -0.158 0.000 0.803 90 S HN 0.609 nan 8.310 nan 0.000 0.504 91 A N 2.012 124.563 122.820 -0.448 0.000 2.511 91 A HA 0.402 4.718 4.320 -0.006 0.000 0.242 91 A C 0.697 178.161 177.584 -0.201 0.000 1.069 91 A CA -0.226 51.522 52.037 -0.481 0.000 0.763 91 A CB -0.172 18.538 19.000 -0.482 0.000 1.001 91 A HN 0.556 nan 8.150 nan 0.000 0.498 92 N N 0.783 119.403 118.700 -0.134 0.000 2.395 92 N HA 0.263 5.000 4.740 -0.006 0.000 0.175 92 N C 0.649 176.094 175.510 -0.109 0.000 1.029 92 N CA 0.855 53.863 53.050 -0.070 0.000 0.897 92 N CB 0.293 38.754 38.487 -0.043 0.000 0.991 92 N HN 0.780 nan 8.380 nan 0.000 0.441 93 G N -0.902 107.836 108.800 -0.103 0.000 2.696 93 G HA2 0.731 4.687 3.960 -0.006 0.000 0.295 93 G HA3 0.731 4.687 3.960 -0.006 0.000 0.295 93 G C -1.895 172.964 174.900 -0.067 0.000 1.398 93 G CA -0.551 44.492 45.100 -0.096 0.000 0.920 93 G HN 0.139 nan 8.290 nan 0.000 0.492 94 A N 0.973 123.744 122.820 -0.081 0.000 2.343 94 A HA 0.778 5.095 4.320 -0.006 0.000 0.308 94 A C -0.652 176.874 177.584 -0.097 0.000 1.092 94 A CA -0.543 51.450 52.037 -0.072 0.000 0.751 94 A CB 0.882 19.815 19.000 -0.112 0.000 1.203 94 A HN 0.637 nan 8.150 nan 0.000 0.452 95 I N 2.929 123.436 120.570 -0.105 0.000 2.321 95 I HA 0.285 4.451 4.170 -0.006 0.000 0.291 95 I C -0.806 175.220 176.117 -0.150 0.000 0.998 95 I CA -0.316 60.889 61.300 -0.159 0.000 1.227 95 I CB 1.423 39.267 38.000 -0.261 0.000 1.368 95 I HN 0.499 nan 8.210 nan 0.000 0.466 96 L N 6.887 128.035 121.223 -0.124 0.000 2.265 96 L HA 0.676 5.012 4.340 -0.006 0.000 0.289 96 L C 0.194 177.028 176.870 -0.060 0.000 1.033 96 L CA -0.301 54.471 54.840 -0.114 0.000 0.814 96 L CB 1.274 43.308 42.059 -0.042 0.000 1.203 96 L HN 0.634 nan 8.230 nan 0.000 0.423 97 A N 3.716 126.470 122.820 -0.110 0.000 2.317 97 A HA 0.803 5.119 4.320 -0.006 0.000 0.327 97 A C -1.078 176.565 177.584 0.099 0.000 1.178 97 A CA -0.397 51.605 52.037 -0.058 0.000 0.817 97 A CB 0.804 19.733 19.000 -0.120 0.000 1.189 97 A HN 0.689 nan 8.150 nan 0.000 0.489 98 Y N -0.249 120.079 120.300 0.047 0.000 2.665 98 Y HA 0.760 5.305 4.550 -0.007 0.000 0.336 98 Y C -0.896 175.053 175.900 0.081 0.000 1.085 98 Y CA -1.520 56.645 58.100 0.109 0.000 1.096 98 Y CB 1.269 39.867 38.460 0.230 0.000 1.301 98 Y HN 0.489 nan 8.280 nan 0.000 0.493 99 D N 1.580 122.057 120.400 0.128 0.000 2.349 99 D HA 0.192 4.828 4.640 -0.006 0.000 0.232 99 D C 0.790 177.169 176.300 0.131 0.000 1.071 99 D CA -0.712 53.305 54.000 0.028 0.000 0.832 99 D CB 1.213 42.059 40.800 0.076 0.000 1.086 99 D HN 0.781 nan 8.370 nan 0.000 0.504 100 I N 1.564 122.134 120.570 0.001 0.000 2.567 100 I HA -0.113 4.053 4.170 -0.006 0.000 0.257 100 I C 1.430 177.592 176.117 0.076 0.000 1.184 100 I CA 1.543 62.897 61.300 0.089 0.000 1.451 100 I CB -0.498 37.502 38.000 -0.000 0.000 1.089 100 I HN 0.383 nan 8.210 nan 0.000 0.441 101 T N -1.848 112.741 114.554 0.058 0.000 3.107 101 T HA 0.179 4.525 4.350 -0.006 0.000 0.249 101 T C 0.549 175.290 174.700 0.069 0.000 1.096 101 T CA -0.223 61.906 62.100 0.049 0.000 1.012 101 T CB -0.140 68.747 68.868 0.032 0.000 0.977 101 T HN 0.310 nan 8.240 nan 0.000 0.527 102 K N 0.943 121.408 120.400 0.108 0.000 2.675 102 K HA 0.481 4.797 4.320 -0.006 0.000 0.224 102 K C 0.854 177.548 176.600 0.158 0.000 1.003 102 K CA -0.713 55.644 56.287 0.116 0.000 1.034 102 K CB 0.958 33.526 32.500 0.114 0.000 1.218 102 K HN -0.002 nan 8.250 nan 0.000 0.507 103 R N 1.297 121.873 120.500 0.126 0.000 2.120 103 R HA -0.141 4.196 4.340 -0.006 0.000 0.234 103 R C 1.400 177.806 176.300 0.177 0.000 1.123 103 R CA 2.254 58.445 56.100 0.151 0.000 0.975 103 R CB -0.014 30.347 30.300 0.101 0.000 0.866 103 R HN 0.741 nan 8.270 nan 0.000 0.446 104 S N -0.136 115.642 115.700 0.130 0.000 2.374 104 S HA -0.233 4.233 4.470 -0.006 0.000 0.227 104 S C 2.034 176.719 174.600 0.141 0.000 1.037 104 S CA 1.628 59.892 58.200 0.107 0.000 1.024 104 S CB -0.628 62.618 63.200 0.077 0.000 0.861 104 S HN 0.530 nan 8.310 nan 0.000 0.456 105 S N 1.058 116.878 115.700 0.200 0.000 2.382 105 S HA -0.078 4.388 4.470 -0.006 0.000 0.228 105 S C 1.618 176.398 174.600 0.300 0.000 1.027 105 S CA 0.957 59.316 58.200 0.265 0.000 0.991 105 S CB -1.010 62.367 63.200 0.295 0.000 0.823 105 S HN 0.511 nan 8.310 nan 0.000 0.469 106 F N 2.501 122.503 119.950 0.087 0.000 2.146 106 F HA 0.226 4.752 4.527 -0.001 0.000 0.298 106 F C 1.908 177.670 175.800 -0.064 0.000 1.096 106 F CA 0.840 58.744 58.000 -0.160 0.000 1.275 106 F CB -0.449 38.358 39.000 -0.321 0.000 1.008 106 F HN 0.131 nan 8.300 nan 0.000 0.480 107 L N -0.721 120.510 121.223 0.014 0.000 2.265 107 L HA -0.203 4.133 4.340 -0.006 0.000 0.215 107 L C 2.207 179.076 176.870 -0.001 0.000 1.117 107 L CA 1.160 55.977 54.840 -0.038 0.000 0.782 107 L CB -0.759 41.326 42.059 0.043 0.000 0.914 107 L HN 0.065 nan 8.230 nan 0.000 0.441 108 S N -1.099 114.626 115.700 0.040 0.000 2.527 108 S HA -0.036 4.431 4.470 -0.006 0.000 0.222 108 S C 2.005 176.702 174.600 0.162 0.000 0.985 108 S CA 0.174 58.419 58.200 0.075 0.000 0.921 108 S CB 0.222 63.475 63.200 0.088 0.000 0.772 108 S HN 0.133 nan 8.310 nan 0.000 0.529 109 V N 2.969 122.915 119.914 0.054 0.000 2.287 109 V HA -0.130 3.986 4.120 -0.006 0.000 0.248 109 V C -0.749 175.280 176.094 -0.107 0.000 1.053 109 V CA 1.818 64.137 62.300 0.032 0.000 1.027 109 V CB -1.593 30.120 31.823 -0.182 0.000 0.646 109 V HN 0.329 nan 8.190 nan 0.000 0.447 110 P HA -0.133 nan 4.420 nan 0.000 0.218 110 P C 1.169 178.249 177.300 -0.367 0.000 1.148 110 P CA 1.542 64.320 63.100 -0.536 0.000 0.822 110 P CB -0.098 31.296 31.700 -0.511 0.000 0.784 111 H N -3.061 115.891 119.070 -0.196 0.000 2.395 111 H HA -0.035 4.517 4.556 -0.007 0.000 0.299 111 H C 1.824 177.044 175.328 -0.180 0.000 1.070 111 H CA 1.325 57.253 56.048 -0.200 0.000 1.356 111 H CB -0.886 28.717 29.762 -0.264 0.000 1.401 111 H HN 0.208 nan 8.280 nan 0.000 0.524 112 W N 0.866 122.183 121.300 0.028 0.000 2.354 112 W HA -0.135 4.522 4.660 -0.006 0.000 0.315 112 W C 2.099 178.564 176.519 -0.090 0.000 1.206 112 W CA 0.860 58.202 57.345 -0.005 0.000 1.290 112 W CB -0.348 29.109 29.460 -0.005 0.000 1.152 112 W HN 0.096 nan 8.180 nan 0.000 0.489 113 I N 0.081 120.696 120.570 0.074 0.000 2.145 113 I HA -0.385 3.781 4.170 -0.006 0.000 0.244 113 I C 2.545 178.617 176.117 -0.074 0.000 1.075 113 I CA 2.031 63.284 61.300 -0.078 0.000 1.332 113 I CB -1.143 36.702 38.000 -0.259 0.000 1.033 113 I HN -0.008 nan 8.210 nan 0.000 0.410 114 E N 0.590 120.738 120.200 -0.085 0.000 2.077 114 E HA -0.296 4.050 4.350 -0.006 0.000 0.193 114 E C 1.656 178.256 176.600 -0.001 0.000 0.989 114 E CA 1.976 58.340 56.400 -0.059 0.000 0.800 114 E CB -0.352 29.295 29.700 -0.088 0.000 0.746 114 E HN 0.602 nan 8.360 nan 0.000 0.452 115 D N -0.991 119.444 120.400 0.058 0.000 2.149 115 D HA -0.057 4.579 4.640 -0.006 0.000 0.201 115 D C 1.926 178.331 176.300 0.176 0.000 0.972 115 D CA 1.213 55.325 54.000 0.187 0.000 0.835 115 D CB -0.098 40.857 40.800 0.258 0.000 0.966 115 D HN 0.278 nan 8.370 nan 0.000 0.476 116 V N 0.514 120.373 119.914 -0.092 0.000 2.287 116 V HA -0.239 3.877 4.120 -0.006 0.000 0.248 116 V C 2.399 178.392 176.094 -0.168 0.000 1.053 116 V CA 1.820 63.831 62.300 -0.482 0.000 1.027 116 V CB -0.412 31.130 31.823 -0.469 0.000 0.646 116 V HN 0.205 nan 8.190 nan 0.000 0.447 117 R N -0.320 120.129 120.500 -0.084 0.000 2.189 117 R HA -0.116 4.221 4.340 -0.006 0.000 0.218 117 R C 2.363 178.635 176.300 -0.046 0.000 1.074 117 R CA 0.966 57.033 56.100 -0.055 0.000 0.991 117 R CB -0.257 30.012 30.300 -0.051 0.000 0.883 117 R HN 0.484 nan 8.270 nan 0.000 0.457 118 K N -0.017 120.353 120.400 -0.051 0.000 2.147 118 K HA -0.181 4.135 4.320 -0.006 0.000 0.205 118 K C 0.800 177.199 176.600 -0.334 0.000 1.049 118 K CA 1.549 57.707 56.287 -0.215 0.000 0.936 118 K CB 0.123 32.445 32.500 -0.296 0.000 0.722 118 K HN 0.215 nan 8.250 nan 0.000 0.446 119 Y N -0.834 119.514 120.300 0.080 0.000 2.535 119 Y HA 0.359 4.905 4.550 -0.006 0.000 0.264 119 Y C 0.751 176.698 175.900 0.078 0.000 1.087 119 Y CA -0.249 57.923 58.100 0.120 0.000 1.285 119 Y CB 0.338 38.953 38.460 0.258 0.000 1.200 119 Y HN -0.018 nan 8.280 nan 0.000 0.514 120 A N 1.036 123.955 122.820 0.166 0.000 2.332 120 A HA 0.512 4.829 4.320 -0.006 0.000 0.258 120 A C 1.009 178.607 177.584 0.023 0.000 1.087 120 A CA 0.106 52.184 52.037 0.069 0.000 0.802 120 A CB -0.404 18.579 19.000 -0.028 0.000 1.042 120 A HN 0.339 nan 8.150 nan 0.000 0.489 121 G N 0.051 108.855 108.800 0.006 0.000 2.562 121 G HA2 0.304 4.261 3.960 -0.006 0.000 0.233 121 G HA3 0.304 4.261 3.960 -0.006 0.000 0.233 121 G C 0.922 175.808 174.900 -0.023 0.000 1.266 121 G CA 0.302 45.397 45.100 -0.008 0.000 0.852 121 G HN 0.840 nan 8.290 nan 0.000 0.581 122 S N 1.112 116.797 115.700 -0.025 0.000 2.419 122 S HA -0.116 4.350 4.470 -0.006 0.000 0.233 122 S C 1.657 176.234 174.600 -0.039 0.000 1.016 122 S CA 0.947 59.128 58.200 -0.032 0.000 0.974 122 S CB -0.055 63.127 63.200 -0.030 0.000 0.786 122 S HN 0.636 nan 8.310 nan 0.000 0.492 123 N N 0.992 119.668 118.700 -0.041 0.000 2.276 123 N HA 0.267 5.004 4.740 -0.006 0.000 0.212 123 N C 0.037 175.514 175.510 -0.055 0.000 1.127 123 N CA -0.075 52.945 53.050 -0.050 0.000 0.834 123 N CB -0.027 38.427 38.487 -0.056 0.000 1.014 123 N HN 0.439 nan 8.380 nan 0.000 0.491 124 I N 1.427 121.964 120.570 -0.056 0.000 2.775 124 I HA -0.085 4.081 4.170 -0.006 0.000 0.290 124 I C -0.106 175.964 176.117 -0.077 0.000 1.203 124 I CA -0.019 61.240 61.300 -0.069 0.000 1.433 124 I CB 0.684 38.636 38.000 -0.080 0.000 1.354 124 I HN -0.258 nan 8.210 nan 0.000 0.579 125 V N 7.992 127.852 119.914 -0.091 0.000 2.583 125 V HA 0.238 4.355 4.120 -0.006 0.000 0.287 125 V C -0.020 176.017 176.094 -0.095 0.000 1.051 125 V CA -0.196 62.046 62.300 -0.097 0.000 1.010 125 V CB 1.246 32.993 31.823 -0.127 0.000 0.988 125 V HN 0.711 nan 8.190 nan 0.000 0.478 126 Q N 3.757 123.508 119.800 -0.081 0.000 2.323 126 Q HA 0.662 4.998 4.340 -0.006 0.000 0.271 126 Q C -1.297 174.661 176.000 -0.070 0.000 1.048 126 Q CA -0.603 55.153 55.803 -0.078 0.000 0.792 126 Q CB 3.044 31.743 28.738 -0.065 0.000 1.280 126 Q HN 0.670 nan 8.270 nan 0.000 0.441 127 L N 2.811 123.982 121.223 -0.086 0.000 2.381 127 L HA 0.558 4.895 4.340 -0.006 0.000 0.268 127 L C -1.753 175.080 176.870 -0.062 0.000 0.997 127 L CA -1.046 53.746 54.840 -0.080 0.000 0.818 127 L CB 1.586 43.568 42.059 -0.128 0.000 1.310 127 L HN 0.530 nan 8.230 nan 0.000 0.416 128 L N 6.153 127.372 121.223 -0.007 0.000 2.275 128 L HA 0.596 4.932 4.340 -0.006 0.000 0.288 128 L C -0.629 176.270 176.870 0.047 0.000 1.046 128 L CA -0.189 54.691 54.840 0.066 0.000 0.805 128 L CB 1.182 43.334 42.059 0.154 0.000 1.193 128 L HN 0.533 nan 8.230 nan 0.000 0.426 129 I N 1.639 122.211 120.570 0.003 0.000 2.465 129 I HA 0.803 4.969 4.170 -0.006 0.000 0.291 129 I C 0.108 176.013 176.117 -0.354 0.000 1.014 129 I CA -0.676 60.554 61.300 -0.116 0.000 1.093 129 I CB 1.975 39.865 38.000 -0.185 0.000 1.267 129 I HN 0.675 nan 8.210 nan 0.000 0.431 130 G N 3.985 112.453 108.800 -0.553 0.000 2.347 130 G HA2 0.326 4.282 3.960 -0.006 0.000 0.314 130 G HA3 0.326 4.282 3.960 -0.006 0.000 0.314 130 G C -0.847 173.744 174.900 -0.514 0.000 1.126 130 G CA -0.421 43.976 45.100 -1.171 0.000 0.929 130 G HN 0.715 nan 8.290 nan 0.000 0.441 131 N N 0.990 119.438 118.700 -0.420 0.000 2.478 131 N HA 0.321 5.058 4.740 -0.006 0.000 0.275 131 N C 0.549 175.977 175.510 -0.137 0.000 1.221 131 N CA -0.555 52.372 53.050 -0.204 0.000 0.979 131 N CB 0.578 38.988 38.487 -0.127 0.000 1.202 131 N HN 0.539 nan 8.380 nan 0.000 0.564 132 K N -1.220 119.130 120.400 -0.083 0.000 3.251 132 K HA -0.165 4.151 4.320 -0.006 0.000 0.282 132 K C 0.616 177.178 176.600 -0.063 0.000 1.201 132 K CA 0.742 56.995 56.287 -0.057 0.000 0.827 132 K CB -2.344 30.143 32.500 -0.022 0.000 1.286 132 K HN 0.639 nan 8.250 nan 0.000 0.503 133 S N 0.784 116.439 115.700 -0.076 0.000 2.440 133 S HA -0.204 4.262 4.470 -0.006 0.000 0.238 133 S C 1.567 176.135 174.600 -0.055 0.000 1.010 133 S CA 1.489 59.651 58.200 -0.064 0.000 0.972 133 S CB -0.229 62.932 63.200 -0.065 0.000 0.774 133 S HN 0.510 nan 8.310 nan 0.000 0.501 134 D N 1.740 122.100 120.400 -0.066 0.000 2.311 134 D HA -0.138 4.498 4.640 -0.006 0.000 0.212 134 D C 0.956 177.230 176.300 -0.044 0.000 0.972 134 D CA 0.619 54.581 54.000 -0.063 0.000 0.887 134 D CB -0.416 40.328 40.800 -0.093 0.000 0.915 134 D HN 0.476 nan 8.370 nan 0.000 0.497 135 L N 2.136 123.338 121.223 -0.036 0.000 2.796 135 L HA 0.102 4.439 4.340 -0.006 0.000 0.235 135 L C 1.817 178.677 176.870 -0.016 0.000 1.344 135 L CA -0.424 54.404 54.840 -0.020 0.000 1.245 135 L CB 0.255 42.308 42.059 -0.009 0.000 1.556 135 L HN -0.006 nan 8.230 nan 0.000 0.423 136 S N -2.004 113.685 115.700 -0.019 0.000 2.368 136 S HA -0.187 4.279 4.470 -0.006 0.000 0.225 136 S C 1.653 176.246 174.600 -0.011 0.000 1.030 136 S CA 1.236 59.426 58.200 -0.016 0.000 0.999 136 S CB -0.110 63.079 63.200 -0.018 0.000 0.844 136 S HN 0.491 nan 8.310 nan 0.000 0.459 137 E N 0.521 120.716 120.200 -0.008 0.000 2.472 137 E HA 0.127 4.474 4.350 -0.006 0.000 0.200 137 E C 0.958 177.557 176.600 -0.001 0.000 1.046 137 E CA 0.616 57.014 56.400 -0.004 0.000 0.871 137 E CB -0.476 29.223 29.700 -0.003 0.000 0.806 137 E HN 0.531 nan 8.360 nan 0.000 0.533 138 L N -0.186 121.037 121.223 -0.000 0.000 2.959 138 L HA 0.283 4.620 4.340 -0.006 0.000 0.259 138 L C 0.926 177.800 176.870 0.007 0.000 1.185 138 L CA -0.001 54.842 54.840 0.006 0.000 0.998 138 L CB -0.037 42.028 42.059 0.010 0.000 1.337 138 L HN -0.013 nan 8.230 nan 0.000 0.555 139 R N 0.910 121.410 120.500 -0.000 0.000 2.522 139 R HA -0.002 4.334 4.340 -0.006 0.000 0.284 139 R C 0.453 176.752 176.300 -0.002 0.000 1.032 139 R CA 0.583 56.681 56.100 -0.003 0.000 1.049 139 R CB 0.484 30.776 30.300 -0.012 0.000 0.956 139 R HN 0.316 nan 8.270 nan 0.000 0.422 140 E N 2.513 122.714 120.200 0.002 0.000 2.539 140 E HA 0.111 4.457 4.350 -0.006 0.000 0.215 140 E C -0.658 175.916 176.600 -0.043 0.000 0.965 140 E CA -0.020 56.378 56.400 -0.003 0.000 1.019 140 E CB 1.270 30.985 29.700 0.025 0.000 1.059 140 E HN 0.307 nan 8.360 nan 0.000 0.496 141 V N 1.674 121.541 119.914 -0.078 0.000 2.709 141 V HA 0.208 4.324 4.120 -0.006 0.000 0.308 141 V C -0.067 175.919 176.094 -0.181 0.000 1.062 141 V CA -1.014 61.146 62.300 -0.233 0.000 0.901 141 V CB 1.927 33.507 31.823 -0.406 0.000 1.003 141 V HN 0.144 nan 8.190 nan 0.000 0.425 142 S N 3.742 119.317 115.700 -0.209 0.000 2.610 142 S HA 0.464 4.930 4.470 -0.006 0.000 0.273 142 S C 0.990 175.523 174.600 -0.111 0.000 1.274 142 S CA -0.503 57.624 58.200 -0.122 0.000 1.023 142 S CB 1.348 64.496 63.200 -0.087 0.000 0.962 142 S HN 0.697 nan 8.310 nan 0.000 0.523 143 L N 1.830 123.025 121.223 -0.045 0.000 2.079 143 L HA -0.101 4.236 4.340 -0.006 0.000 0.210 143 L C 2.692 179.560 176.870 -0.003 0.000 1.081 143 L CA 1.988 56.823 54.840 -0.008 0.000 0.752 143 L CB -0.856 41.202 42.059 -0.002 0.000 0.896 143 L HN 0.988 nan 8.230 nan 0.000 0.433 144 A N 0.015 122.825 122.820 -0.017 0.000 1.898 144 A HA -0.228 4.088 4.320 -0.006 0.000 0.216 144 A C 2.127 179.716 177.584 0.009 0.000 1.181 144 A CA 1.518 53.554 52.037 -0.001 0.000 0.620 144 A CB -0.597 18.399 19.000 -0.007 0.000 0.819 144 A HN 0.691 nan 8.150 nan 0.000 0.442 145 E N -0.042 120.143 120.200 -0.024 0.000 2.208 145 E HA 0.017 4.363 4.350 -0.006 0.000 0.193 145 E C 1.911 178.594 176.600 0.139 0.000 0.988 145 E CA 0.931 57.346 56.400 0.026 0.000 0.828 145 E CB -0.353 29.337 29.700 -0.017 0.000 0.763 145 E HN 0.456 nan 8.360 nan 0.000 0.478 146 A N 1.593 124.441 122.820 0.048 0.000 1.898 146 A HA -0.206 4.110 4.320 -0.006 0.000 0.216 146 A C 2.203 179.912 177.584 0.209 0.000 1.181 146 A CA 1.525 53.700 52.037 0.229 0.000 0.620 146 A CB -0.484 18.630 19.000 0.191 0.000 0.819 146 A HN 0.274 nan 8.150 nan 0.000 0.442 147 Q N -0.588 119.288 119.800 0.126 0.000 2.124 147 Q HA -0.152 4.185 4.340 -0.006 0.000 0.202 147 Q C 2.460 178.521 176.000 0.101 0.000 0.977 147 Q CA 1.719 57.581 55.803 0.099 0.000 0.850 147 Q CB -0.239 28.535 28.738 0.061 0.000 0.901 147 Q HN 0.713 nan 8.270 nan 0.000 0.429 148 S N 0.420 116.180 115.700 0.100 0.000 2.368 148 S HA -0.147 4.319 4.470 -0.006 0.000 0.224 148 S C 1.891 176.570 174.600 0.131 0.000 1.029 148 S CA 0.756 59.010 58.200 0.091 0.000 0.988 148 S CB -0.171 63.067 63.200 0.062 0.000 0.838 148 S HN 0.317 nan 8.310 nan 0.000 0.462 149 L N 1.912 123.245 121.223 0.184 0.000 2.012 149 L HA 0.018 4.355 4.340 -0.006 0.000 0.210 149 L C 2.723 179.761 176.870 0.280 0.000 1.073 149 L CA 2.060 57.042 54.840 0.238 0.000 0.748 149 L CB -1.138 41.034 42.059 0.189 0.000 0.891 149 L HN 0.399 nan 8.230 nan 0.000 0.431 150 A N -1.169 121.771 122.820 0.200 0.000 1.892 150 A HA -0.289 4.027 4.320 -0.006 0.000 0.218 150 A C 2.288 179.949 177.584 0.129 0.000 1.188 150 A CA 2.131 54.263 52.037 0.157 0.000 0.631 150 A CB -1.059 18.010 19.000 0.115 0.000 0.822 150 A HN 0.451 nan 8.150 nan 0.000 0.447 151 E N -1.339 118.924 120.200 0.104 0.000 2.031 151 E HA -0.226 4.120 4.350 -0.006 0.000 0.193 151 E C 2.123 178.747 176.600 0.040 0.000 0.994 151 E CA 1.333 57.770 56.400 0.061 0.000 0.800 151 E CB -0.761 28.971 29.700 0.053 0.000 0.752 151 E HN 0.822 nan 8.360 nan 0.000 0.447 152 H N -1.929 117.106 119.070 -0.057 0.000 2.353 152 H HA -0.170 4.382 4.556 -0.006 0.000 0.298 152 H C 1.262 176.376 175.328 -0.358 0.000 1.103 152 H CA 2.050 57.964 56.048 -0.224 0.000 1.293 152 H CB -0.087 29.495 29.762 -0.300 0.000 1.372 152 H HN 0.435 nan 8.280 nan 0.000 0.501 153 Y N 0.944 121.222 120.300 -0.036 0.000 2.532 153 Y HA 0.086 4.632 4.550 -0.007 0.000 0.283 153 Y C 0.155 176.009 175.900 -0.077 0.000 1.181 153 Y CA -0.085 57.959 58.100 -0.093 0.000 1.256 153 Y CB 0.369 38.805 38.460 -0.040 0.000 1.112 153 Y HN 0.163 nan 8.280 nan 0.000 0.521 154 D N -0.576 119.832 120.400 0.012 0.000 2.772 154 D HA -0.214 4.423 4.640 -0.006 0.000 0.233 154 D C 0.155 176.466 176.300 0.017 0.000 1.143 154 D CA 1.066 55.065 54.000 -0.002 0.000 0.700 154 D CB -1.724 39.058 40.800 -0.031 0.000 1.076 154 D HN 0.321 nan 8.370 nan 0.000 0.430 155 I N -0.314 120.282 120.570 0.044 0.000 2.581 155 I HA 0.363 4.530 4.170 -0.006 0.000 0.288 155 I C 1.947 178.068 176.117 0.007 0.000 1.047 155 I CA -0.512 60.805 61.300 0.027 0.000 1.374 155 I CB 0.374 38.405 38.000 0.052 0.000 1.423 155 I HN 0.056 nan 8.210 nan 0.000 0.549 156 L N 4.206 125.419 121.223 -0.016 0.000 2.010 156 L HA -0.076 4.261 4.340 -0.006 0.000 0.219 156 L C 1.113 177.976 176.870 -0.011 0.000 1.077 156 L CA 2.693 57.518 54.840 -0.025 0.000 0.773 156 L CB -0.449 41.582 42.059 -0.047 0.000 0.892 156 L HN 1.430 nan 8.230 nan 0.000 0.436 157 C N -4.834 114.464 119.300 -0.003 0.000 3.165 157 C HA 0.746 5.203 4.460 -0.006 0.000 0.345 157 C C -0.539 174.467 174.990 0.027 0.000 1.367 157 C CA -1.127 57.898 59.018 0.011 0.000 1.205 157 C CB 0.529 28.267 27.740 -0.003 0.000 1.447 157 C HN 0.691 nan 8.230 nan 0.000 0.451 158 A N 1.213 124.061 122.820 0.047 0.000 2.342 158 A HA 0.924 5.241 4.320 -0.006 0.000 0.323 158 A C -0.834 176.776 177.584 0.044 0.000 1.125 158 A CA -0.482 51.601 52.037 0.077 0.000 0.785 158 A CB 0.615 19.697 19.000 0.137 0.000 1.221 158 A HN 1.045 nan 8.150 nan 0.000 0.463 159 I N 0.673 121.258 120.570 0.024 0.000 2.865 159 I HA 0.427 4.594 4.170 -0.006 0.000 0.302 159 I C -0.246 175.851 176.117 -0.033 0.000 1.140 159 I CA -0.507 60.786 61.300 -0.012 0.000 1.021 159 I CB 1.929 39.901 38.000 -0.048 0.000 1.233 159 I HN 0.753 nan 8.210 nan 0.000 0.427 160 E N 2.197 122.371 120.200 -0.044 0.000 2.179 160 E HA 0.572 4.919 4.350 -0.006 0.000 0.275 160 E C -0.555 175.996 176.600 -0.082 0.000 0.945 160 E CA -0.507 55.844 56.400 -0.081 0.000 0.792 160 E CB 2.359 32.024 29.700 -0.059 0.000 1.125 160 E HN 0.714 nan 8.360 nan 0.000 0.397 161 T N -1.055 113.435 114.554 -0.107 0.000 2.916 161 T HA 0.573 4.920 4.350 -0.006 0.000 0.292 161 T C -0.481 174.171 174.700 -0.080 0.000 1.064 161 T CA -0.894 61.157 62.100 -0.082 0.000 1.011 161 T CB 1.805 70.624 68.868 -0.082 0.000 1.152 161 T HN 0.219 nan 8.240 nan 0.000 0.510 162 S N -0.166 115.495 115.700 -0.066 0.000 2.789 162 S HA 0.591 5.057 4.470 -0.006 0.000 0.286 162 S C 1.114 175.664 174.600 -0.083 0.000 1.153 162 S CA -0.163 57.985 58.200 -0.086 0.000 1.084 162 S CB 0.561 63.699 63.200 -0.104 0.000 1.036 162 S HN 1.122 nan 8.310 nan 0.000 0.484 163 A N 5.119 127.906 122.820 -0.055 0.000 1.933 163 A HA -0.056 4.261 4.320 -0.006 0.000 0.218 163 A C 2.054 179.474 177.584 -0.275 0.000 1.175 163 A CA 1.629 53.666 52.037 -0.001 0.000 0.628 163 A CB -0.496 18.628 19.000 0.206 0.000 0.814 163 A HN 0.806 nan 8.150 nan 0.000 0.444 164 K N -0.566 119.420 120.400 -0.690 0.000 2.032 164 K HA -0.201 4.115 4.320 -0.006 0.000 0.209 164 K C 0.681 176.986 176.600 -0.492 0.000 1.048 164 K CA 1.831 57.416 56.287 -1.169 0.000 0.927 164 K CB -0.190 31.729 32.500 -0.969 0.000 0.712 164 K HN 0.352 nan 8.250 nan 0.000 0.441 165 D N 0.053 120.286 120.400 -0.278 0.000 2.340 165 D HA -0.030 4.607 4.640 -0.006 0.000 0.220 165 D C -0.007 176.243 176.300 -0.084 0.000 1.039 165 D CA 0.343 54.255 54.000 -0.147 0.000 0.866 165 D CB 0.307 41.042 40.800 -0.108 0.000 0.913 165 D HN 0.136 nan 8.370 nan 0.000 0.523 166 S N 0.177 115.832 115.700 -0.074 0.000 3.484 166 S HA -0.223 4.244 4.470 -0.006 0.000 0.384 166 S C -0.093 174.505 174.600 -0.002 0.000 0.932 166 S CA 0.453 58.649 58.200 -0.007 0.000 1.293 166 S CB -1.380 61.833 63.200 0.022 0.000 0.919 166 S HN 0.214 nan 8.310 nan 0.000 0.540 167 S N 2.416 118.105 115.700 -0.019 0.000 2.433 167 S HA 0.628 5.095 4.470 -0.006 0.000 0.310 167 S C 0.639 175.233 174.600 -0.009 0.000 1.097 167 S CA 0.006 58.196 58.200 -0.015 0.000 1.103 167 S CB 0.446 63.626 63.200 -0.034 0.000 0.992 167 S HN 0.753 nan 8.310 nan 0.000 0.469 168 N N 2.600 121.303 118.700 0.004 0.000 2.753 168 N HA -0.146 4.591 4.740 -0.006 0.000 0.251 168 N C 0.814 176.324 175.510 0.001 0.000 1.097 168 N CA 1.099 54.147 53.050 -0.002 0.000 0.786 168 N CB -1.757 36.714 38.487 -0.027 0.000 1.137 168 N HN 0.384 nan 8.380 nan 0.000 0.566 169 V N 0.712 120.654 119.914 0.047 0.000 2.283 169 V HA -0.193 3.923 4.120 -0.006 0.000 0.243 169 V C 2.086 178.267 176.094 0.146 0.000 1.039 169 V CA 2.293 64.650 62.300 0.095 0.000 1.016 169 V CB -0.271 31.649 31.823 0.162 0.000 0.650 169 V HN 0.349 nan 8.190 nan 0.000 0.449 170 E N -0.707 119.615 120.200 0.203 0.000 2.118 170 E HA -0.248 4.098 4.350 -0.006 0.000 0.195 170 E C 2.300 178.981 176.600 0.136 0.000 0.992 170 E CA 1.254 57.809 56.400 0.257 0.000 0.804 170 E CB -0.585 29.278 29.700 0.272 0.000 0.741 170 E HN 0.761 nan 8.360 nan 0.000 0.458 171 E N 0.088 120.330 120.200 0.070 0.000 2.058 171 E HA -0.217 4.130 4.350 -0.006 0.000 0.194 171 E C 2.255 178.831 176.600 -0.039 0.000 0.997 171 E CA 1.217 57.631 56.400 0.023 0.000 0.801 171 E CB -0.687 29.017 29.700 0.006 0.000 0.746 171 E HN 0.541 nan 8.360 nan 0.000 0.450 172 A N -0.676 122.072 122.820 -0.119 0.000 1.908 172 A HA -0.056 4.261 4.320 -0.006 0.000 0.218 172 A C 2.077 179.444 177.584 -0.361 0.000 1.181 172 A CA 1.864 53.735 52.037 -0.276 0.000 0.627 172 A CB -0.855 17.889 19.000 -0.426 0.000 0.818 172 A HN 0.558 nan 8.150 nan 0.000 0.445 173 F N -0.384 119.396 119.950 -0.284 0.000 2.234 173 F HA 0.049 4.572 4.527 -0.007 0.000 0.296 173 F C 2.103 177.836 175.800 -0.111 0.000 1.089 173 F CA 0.823 58.642 58.000 -0.302 0.000 1.343 173 F CB -0.374 38.176 39.000 -0.749 0.000 1.040 173 F HN 0.072 nan 8.300 nan 0.000 0.498 174 L N -0.286 121.009 121.223 0.121 0.000 2.042 174 L HA -0.232 4.104 4.340 -0.006 0.000 0.210 174 L C 2.618 179.512 176.870 0.040 0.000 1.076 174 L CA 1.418 56.323 54.840 0.108 0.000 0.749 174 L CB -0.551 41.571 42.059 0.105 0.000 0.893 174 L HN 0.092 nan 8.230 nan 0.000 0.432 175 R N -0.653 119.841 120.500 -0.010 0.000 2.073 175 R HA -0.128 4.208 4.340 -0.006 0.000 0.234 175 R C 2.227 178.491 176.300 -0.061 0.000 1.134 175 R CA 1.296 57.373 56.100 -0.038 0.000 0.952 175 R CB -0.561 29.705 30.300 -0.057 0.000 0.850 175 R HN 0.205 nan 8.270 nan 0.000 0.433 176 V N 1.190 121.054 119.914 -0.084 0.000 2.261 176 V HA -0.263 3.853 4.120 -0.006 0.000 0.246 176 V C 2.514 178.537 176.094 -0.118 0.000 1.047 176 V CA 2.069 64.305 62.300 -0.107 0.000 1.015 176 V CB -0.775 30.977 31.823 -0.118 0.000 0.642 176 V HN 0.413 nan 8.190 nan 0.000 0.446 177 A N -0.465 122.338 122.820 -0.028 0.000 1.933 177 A HA -0.220 4.097 4.320 -0.006 0.000 0.218 177 A C 2.379 179.939 177.584 -0.040 0.000 1.175 177 A CA 2.476 54.520 52.037 0.012 0.000 0.628 177 A CB -0.920 18.202 19.000 0.204 0.000 0.814 177 A HN 0.525 nan 8.150 nan 0.000 0.444 178 T N -0.510 114.031 114.554 -0.022 0.000 2.777 178 T HA -0.115 4.231 4.350 -0.006 0.000 0.266 178 T C 1.898 176.548 174.700 -0.083 0.000 1.040 178 T CA 1.636 63.717 62.100 -0.031 0.000 1.141 178 T CB -0.210 68.655 68.868 -0.005 0.000 0.868 178 T HN 0.635 nan 8.240 nan 0.000 0.444 179 E N 1.217 121.355 120.200 -0.103 0.000 2.085 179 E HA -0.067 4.280 4.350 -0.006 0.000 0.194 179 E C 1.996 178.491 176.600 -0.175 0.000 0.994 179 E CA 1.088 57.418 56.400 -0.118 0.000 0.801 179 E CB -0.596 29.038 29.700 -0.110 0.000 0.743 179 E HN 0.450 nan 8.360 nan 0.000 0.453 180 L N -0.030 121.003 121.223 -0.316 0.000 2.056 180 L HA -0.122 4.215 4.340 -0.006 0.000 0.207 180 L C 2.505 179.146 176.870 -0.382 0.000 1.078 180 L CA 0.949 55.459 54.840 -0.550 0.000 0.749 180 L CB -0.359 40.857 42.059 -1.406 0.000 0.901 180 L HN 0.228 nan 8.230 nan 0.000 0.433 181 I N -0.780 119.594 120.570 -0.325 0.000 2.151 181 I HA -0.376 3.790 4.170 -0.006 0.000 0.243 181 I C 2.618 178.622 176.117 -0.187 0.000 1.080 181 I CA 1.460 62.536 61.300 -0.374 0.000 1.339 181 I CB -0.152 37.677 38.000 -0.285 0.000 1.039 181 I HN 0.333 nan 8.210 nan 0.000 0.409 182 M N 0.807 120.347 119.600 -0.100 0.000 2.086 182 M HA -0.170 4.307 4.480 -0.006 0.000 0.261 182 M C 2.238 178.522 176.300 -0.026 0.000 1.067 182 M CA 1.851 57.127 55.300 -0.041 0.000 1.116 182 M CB -0.378 32.197 32.600 -0.042 0.000 1.348 182 M HN -0.014 nan 8.290 nan 0.000 0.407 183 R N -1.451 119.022 120.500 -0.044 0.000 2.237 183 R HA -0.094 4.243 4.340 -0.006 0.000 0.219 183 R C 0.647 176.835 176.300 -0.186 0.000 1.080 183 R CA 1.032 57.074 56.100 -0.097 0.000 0.995 183 R CB -0.469 29.754 30.300 -0.128 0.000 0.875 183 R HN 0.559 nan 8.270 nan 0.000 0.462 184 H N -1.437 117.629 119.070 -0.007 0.000 2.542 184 H HA 0.241 4.793 4.556 -0.006 0.000 0.283 184 H C 0.962 176.434 175.328 0.241 0.000 1.059 184 H CA 0.463 56.604 56.048 0.155 0.000 1.162 184 H CB 1.176 31.131 29.762 0.321 0.000 1.539 184 H HN 0.357 nan 8.280 nan 0.000 0.543 185 G N -0.073 108.844 108.800 0.196 0.000 2.157 185 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.239 185 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.239 185 G C 0.798 175.846 174.900 0.246 0.000 0.982 185 G CA -0.015 45.199 45.100 0.190 0.000 0.650 185 G HN 0.741 nan 8.290 nan 0.000 0.527 186 G N 0.000 108.976 108.800 0.294 0.000 5.446 186 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 186 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 186 G CA 0.000 45.323 45.100 0.372 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925