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 2j4k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIX XXXXXXXXXX XELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.456 32.600 -0.240 0.000 1.302 2 N N 2.369 121.195 118.700 0.210 0.000 2.479 2 N HA 0.791 5.534 4.740 0.005 0.000 0.285 2 N C -1.329 174.351 175.510 0.283 0.000 1.075 2 N CA -0.323 52.926 53.050 0.332 0.000 0.967 2 N CB 1.829 40.536 38.487 0.367 0.000 1.137 2 N HN 0.811 nan 8.380 nan 0.000 0.472 3 I N 1.693 122.440 120.570 0.294 0.000 2.722 3 I HA 0.387 4.559 4.170 0.005 0.000 0.295 3 I C -1.453 174.724 176.117 0.101 0.000 1.161 3 I CA -0.760 60.645 61.300 0.175 0.000 1.032 3 I CB 1.591 39.694 38.000 0.172 0.000 1.244 3 I HN 0.208 nan 8.210 nan 0.000 0.421 4 I N 7.432 128.009 120.570 0.011 0.000 2.412 4 I HA 0.409 4.582 4.170 0.005 0.000 0.296 4 I C -0.578 175.513 176.117 -0.043 0.000 0.987 4 I CA -0.688 60.591 61.300 -0.036 0.000 1.180 4 I CB 1.658 39.585 38.000 -0.122 0.000 1.340 4 I HN 0.481 nan 8.210 nan 0.000 0.455 5 L N 5.701 126.898 121.223 -0.044 0.000 2.316 5 L HA 0.348 4.691 4.340 0.005 0.000 0.280 5 L C -0.377 176.440 176.870 -0.089 0.000 1.006 5 L CA -0.861 53.940 54.840 -0.065 0.000 0.836 5 L CB 1.299 43.321 42.059 -0.062 0.000 1.221 5 L HN 0.476 nan 8.230 nan 0.000 0.418 6 K N 5.690 126.036 120.400 -0.091 0.000 2.234 6 K HA 0.432 4.755 4.320 0.005 0.000 0.277 6 K C -0.961 175.587 176.600 -0.087 0.000 1.038 6 K CA -0.290 55.940 56.287 -0.096 0.000 0.888 6 K CB 0.653 33.099 32.500 -0.090 0.000 1.091 6 K HN 0.339 nan 8.250 nan 0.000 0.467 7 I N 3.623 124.131 120.570 -0.104 0.000 2.312 7 I HA 0.163 4.335 4.170 0.005 0.000 0.290 7 I C 0.322 176.445 176.117 0.012 0.000 1.008 7 I CA -0.489 60.718 61.300 -0.155 0.000 1.226 7 I CB 0.709 38.474 38.000 -0.392 0.000 1.371 7 I HN 0.713 nan 8.210 nan 0.000 0.468 8 S N 4.217 119.970 115.700 0.089 0.000 2.558 8 S HA 0.096 4.569 4.470 0.005 0.000 0.291 8 S C 1.616 176.378 174.600 0.270 0.000 1.306 8 S CA 0.384 58.695 58.200 0.184 0.000 1.056 8 S CB 0.826 64.198 63.200 0.288 0.000 0.836 8 S HN 0.881 nan 8.310 nan 0.000 0.504 9 G N 3.787 112.730 108.800 0.238 0.000 2.462 9 G HA2 -0.182 3.781 3.960 0.005 0.000 0.220 9 G HA3 -0.182 3.781 3.960 0.005 0.000 0.220 9 G C 1.322 176.426 174.900 0.341 0.000 1.121 9 G CA 0.706 45.980 45.100 0.291 0.000 0.758 9 G HN 0.831 nan 8.290 nan 0.000 0.559 10 K N -0.479 120.086 120.400 0.275 0.000 2.147 10 K HA -0.031 4.292 4.320 0.005 0.000 0.205 10 K C 2.024 178.727 176.600 0.170 0.000 1.049 10 K CA 0.817 57.250 56.287 0.244 0.000 0.936 10 K CB -0.303 32.365 32.500 0.281 0.000 0.722 10 K HN 0.368 nan 8.250 nan 0.000 0.446 11 F N 0.835 120.676 119.950 -0.181 0.000 2.192 11 F HA -0.220 4.310 4.527 0.005 0.000 0.301 11 F C 1.241 176.680 175.800 -0.601 0.000 1.079 11 F CA 1.442 58.959 58.000 -0.805 0.000 1.303 11 F CB -0.041 38.302 39.000 -1.095 0.000 1.024 11 F HN -0.097 nan 8.300 nan 0.000 0.494 12 F N -0.036 119.938 119.950 0.039 0.000 2.797 12 F HA 0.036 4.566 4.527 0.005 0.000 0.302 12 F C 1.758 177.531 175.800 -0.045 0.000 1.130 12 F CA 0.136 58.133 58.000 -0.004 0.000 1.387 12 F CB -0.391 38.659 39.000 0.084 0.000 1.107 12 F HN -0.035 nan 8.300 nan 0.000 0.577 13 D N -0.351 120.103 120.400 0.090 0.000 2.320 13 D HA 0.000 4.643 4.640 0.005 0.000 0.228 13 D C 0.687 176.985 176.300 -0.003 0.000 0.978 13 D CA 0.885 54.923 54.000 0.063 0.000 0.905 13 D CB -0.019 40.833 40.800 0.086 0.000 1.051 13 D HN 0.119 nan 8.370 nan 0.000 0.471 14 E N 0.398 120.577 120.200 -0.035 0.000 2.199 14 E HA 0.302 4.655 4.350 0.005 0.000 0.269 14 E C -0.997 175.537 176.600 -0.110 0.000 0.899 14 E CA -0.423 55.949 56.400 -0.046 0.000 0.772 14 E CB 1.131 30.833 29.700 0.003 0.000 1.155 14 E HN -0.070 nan 8.360 nan 0.000 0.408 15 D N 2.644 122.982 120.400 -0.102 0.000 2.988 15 D HA -0.189 4.454 4.640 0.005 0.000 0.221 15 D C 0.090 176.256 176.300 -0.223 0.000 1.122 15 D CA 1.182 55.107 54.000 -0.125 0.000 0.821 15 D CB -1.507 39.236 40.800 -0.095 0.000 1.098 15 D HN 0.756 nan 8.370 nan 0.000 0.433 16 N N -0.466 118.109 118.700 -0.208 0.000 2.090 16 N HA -0.340 4.403 4.740 0.005 0.000 0.196 16 N C 2.109 177.481 175.510 -0.230 0.000 1.017 16 N CA 3.243 56.152 53.050 -0.236 0.000 0.890 16 N CB -0.490 37.934 38.487 -0.105 0.000 1.080 16 N HN 0.316 nan 8.380 nan 0.000 0.576 17 V N -0.008 119.833 119.914 -0.122 0.000 2.282 17 V HA -0.231 3.892 4.120 0.005 0.000 0.249 17 V C 1.504 177.542 176.094 -0.094 0.000 1.057 17 V CA 2.188 64.440 62.300 -0.081 0.000 1.032 17 V CB -0.644 31.156 31.823 -0.038 0.000 0.645 17 V HN 0.189 nan 8.190 nan 0.000 0.447 18 D N 0.669 121.006 120.400 -0.106 0.000 2.178 18 D HA -0.128 4.515 4.640 0.005 0.000 0.201 18 D C 2.065 178.292 176.300 -0.121 0.000 0.980 18 D CA 1.562 55.512 54.000 -0.084 0.000 0.842 18 D CB -0.404 40.357 40.800 -0.065 0.000 0.948 18 D HN 0.543 nan 8.370 nan 0.000 0.472 19 N N 0.500 119.029 118.700 -0.285 0.000 2.106 19 N HA -0.060 4.683 4.740 0.005 0.000 0.188 19 N C 2.090 177.506 175.510 -0.158 0.000 1.029 19 N CA 0.413 53.168 53.050 -0.492 0.000 0.848 19 N CB -0.473 37.142 38.487 -1.453 0.000 1.007 19 N HN 0.221 nan 8.380 nan 0.000 0.423 20 L N 0.601 121.735 121.223 -0.148 0.000 2.083 20 L HA -0.055 4.288 4.340 0.005 0.000 0.209 20 L C 2.103 179.020 176.870 0.079 0.000 1.083 20 L CA 0.771 55.659 54.840 0.080 0.000 0.752 20 L CB -0.292 41.796 42.059 0.049 0.000 0.899 20 L HN 0.136 nan 8.230 nan 0.000 0.433 21 I N -1.063 119.524 120.570 0.028 0.000 2.226 21 I HA -0.269 3.904 4.170 0.005 0.000 0.245 21 I C 2.567 178.712 176.117 0.046 0.000 1.100 21 I CA 1.203 62.524 61.300 0.034 0.000 1.374 21 I CB -0.270 37.739 38.000 0.014 0.000 1.057 21 I HN 0.116 nan 8.210 nan 0.000 0.413 22 V N 0.955 120.900 119.914 0.052 0.000 2.427 22 V HA -0.226 3.897 4.120 0.005 0.000 0.248 22 V C 2.302 178.442 176.094 0.077 0.000 1.051 22 V CA 1.651 63.989 62.300 0.063 0.000 1.048 22 V CB -0.088 31.780 31.823 0.075 0.000 0.666 22 V HN 0.364 nan 8.190 nan 0.000 0.456 23 L N 0.904 122.196 121.223 0.114 0.000 2.027 23 L HA -0.091 4.252 4.340 0.005 0.000 0.206 23 L C 2.621 179.517 176.870 0.044 0.000 1.074 23 L CA 2.655 57.536 54.840 0.068 0.000 0.745 23 L CB -1.023 41.076 42.059 0.066 0.000 0.898 23 L HN 0.389 nan 8.230 nan 0.000 0.433 24 R N -0.817 119.719 120.500 0.061 0.000 2.073 24 R HA -0.239 4.104 4.340 0.005 0.000 0.234 24 R C 2.433 178.759 176.300 0.044 0.000 1.134 24 R CA 1.941 58.074 56.100 0.054 0.000 0.952 24 R CB -0.448 29.889 30.300 0.062 0.000 0.850 24 R HN 0.632 nan 8.270 nan 0.000 0.433 25 Q N 0.257 120.082 119.800 0.042 0.000 2.077 25 Q HA -0.213 4.130 4.340 0.005 0.000 0.206 25 Q C 1.915 177.931 176.000 0.027 0.000 0.989 25 Q CA 2.713 58.536 55.803 0.034 0.000 0.853 25 Q CB -0.136 28.621 28.738 0.033 0.000 0.907 25 Q HN 0.514 nan 8.270 nan 0.000 0.418 26 S N -0.428 115.285 115.700 0.023 0.000 2.428 26 S HA -0.069 4.404 4.470 0.005 0.000 0.230 26 S C 1.922 176.523 174.600 0.001 0.000 1.014 26 S CA 0.667 58.871 58.200 0.006 0.000 0.957 26 S CB -0.219 62.979 63.200 -0.002 0.000 0.784 26 S HN 0.375 nan 8.310 nan 0.000 0.499 27 I N 2.601 123.180 120.570 0.014 0.000 2.252 27 I HA -0.081 4.092 4.170 0.005 0.000 0.245 27 I C 2.385 178.526 176.117 0.039 0.000 1.102 27 I CA 1.315 62.630 61.300 0.026 0.000 1.385 27 I CB -1.076 36.947 38.000 0.039 0.000 1.064 27 I HN 0.401 nan 8.210 nan 0.000 0.414 28 K N 0.267 120.690 120.400 0.039 0.000 2.211 28 K HA -0.212 4.111 4.320 0.005 0.000 0.203 28 K C 1.973 178.599 176.600 0.044 0.000 1.050 28 K CA 1.041 57.354 56.287 0.044 0.000 0.945 28 K CB -0.013 32.511 32.500 0.040 0.000 0.732 28 K HN 0.157 nan 8.250 nan 0.000 0.451 29 E N 1.168 121.387 120.200 0.032 0.000 2.015 29 E HA -0.134 4.219 4.350 0.005 0.000 0.191 29 E C 1.833 178.457 176.600 0.041 0.000 0.991 29 E CA 0.922 57.339 56.400 0.028 0.000 0.802 29 E CB -0.087 29.617 29.700 0.006 0.000 0.759 29 E HN -0.008 nan 8.360 nan 0.000 0.447 30 L N 0.560 121.789 121.223 0.009 0.000 2.043 30 L HA -0.174 4.169 4.340 0.005 0.000 0.212 30 L C 2.391 179.369 176.870 0.180 0.000 1.075 30 L CA 2.065 56.914 54.840 0.015 0.000 0.752 30 L CB -1.828 40.196 42.059 -0.059 0.000 0.891 30 L HN 0.264 nan 8.230 nan 0.000 0.432 31 A N -0.399 122.497 122.820 0.126 0.000 1.877 31 A HA -0.216 4.107 4.320 0.005 0.000 0.216 31 A C 1.975 179.629 177.584 0.117 0.000 1.186 31 A CA 1.796 53.908 52.037 0.125 0.000 0.620 31 A CB -0.535 18.515 19.000 0.083 0.000 0.822 31 A HN 0.410 nan 8.150 nan 0.000 0.443 32 D N 0.243 120.701 120.400 0.098 0.000 2.182 32 D HA -0.113 4.530 4.640 0.005 0.000 0.201 32 D C 0.953 177.317 176.300 0.106 0.000 0.986 32 D CA 0.927 54.977 54.000 0.083 0.000 0.847 32 D CB -0.405 40.434 40.800 0.065 0.000 0.942 32 D HN 0.422 nan 8.370 nan 0.000 0.467 33 N N -0.037 118.767 118.700 0.174 0.000 2.362 33 N HA 0.078 4.821 4.740 0.005 0.000 0.204 33 N C 0.885 176.513 175.510 0.197 0.000 1.166 33 N CA 0.463 53.651 53.050 0.229 0.000 0.831 33 N CB 0.952 39.653 38.487 0.355 0.000 1.008 33 N HN 0.171 nan 8.380 nan 0.000 0.472 34 G N 0.693 109.567 108.800 0.125 0.000 2.147 34 G HA2 -0.274 3.689 3.960 0.005 0.000 0.244 34 G HA3 -0.274 3.689 3.960 0.005 0.000 0.244 34 G C -0.242 174.611 174.900 -0.078 0.000 1.005 34 G CA -0.151 44.946 45.100 -0.006 0.000 0.713 34 G HN 0.250 nan 8.290 nan 0.000 0.515 35 F N 0.099 120.075 119.950 0.044 0.000 2.425 35 F HA 0.667 5.196 4.527 0.005 0.000 0.331 35 F C 1.106 176.953 175.800 0.078 0.000 1.085 35 F CA -0.852 57.187 58.000 0.066 0.000 1.028 35 F CB 1.232 40.274 39.000 0.070 0.000 1.177 35 F HN -0.112 nan 8.300 nan 0.000 0.487 36 R N 1.829 122.511 120.500 0.305 0.000 2.294 36 R HA 0.630 4.973 4.340 0.005 0.000 0.319 36 R C -1.353 175.200 176.300 0.421 0.000 0.984 36 R CA -0.696 55.552 56.100 0.247 0.000 0.861 36 R CB 1.753 32.148 30.300 0.159 0.000 1.104 36 R HN 0.394 nan 8.270 nan 0.000 0.451 37 V N 1.768 121.896 119.914 0.358 0.000 2.581 37 V HA 0.599 4.722 4.120 0.005 0.000 0.303 37 V C 0.529 176.916 176.094 0.488 0.000 1.041 37 V CA -0.816 61.699 62.300 0.357 0.000 0.907 37 V CB 1.947 33.885 31.823 0.192 0.000 0.994 37 V HN 0.928 nan 8.190 nan 0.000 0.442 38 G N 3.674 112.702 108.800 0.380 0.000 2.495 38 G HA2 0.790 4.753 3.960 0.005 0.000 0.318 38 G HA3 0.790 4.753 3.960 0.005 0.000 0.318 38 G C -1.151 173.838 174.900 0.149 0.000 1.257 38 G CA -0.554 44.759 45.100 0.356 0.000 0.962 38 G HN 0.589 nan 8.290 nan 0.000 0.483 39 I N 1.326 121.975 120.570 0.131 0.000 2.498 39 I HA 0.405 4.577 4.170 0.005 0.000 0.290 39 I C -0.715 175.381 176.117 -0.035 0.000 1.032 39 I CA -1.117 60.196 61.300 0.022 0.000 1.073 39 I CB 2.464 40.475 38.000 0.017 0.000 1.251 39 I HN 0.062 nan 8.210 nan 0.000 0.426 40 V N 3.884 123.740 119.914 -0.097 0.000 2.487 40 V HA 0.436 4.559 4.120 0.005 0.000 0.298 40 V C 0.092 176.112 176.094 -0.122 0.000 1.028 40 V CA -0.514 61.693 62.300 -0.155 0.000 0.860 40 V CB 2.012 33.701 31.823 -0.224 0.000 0.991 40 V HN 0.873 nan 8.190 nan 0.000 0.427 41 T N 1.584 116.061 114.554 -0.128 0.000 2.824 41 T HA 0.742 5.095 4.350 0.005 0.000 0.280 41 T C 0.371 174.993 174.700 -0.131 0.000 0.995 41 T CA -0.338 61.719 62.100 -0.072 0.000 1.009 41 T CB 1.726 70.515 68.868 -0.131 0.000 0.955 41 T HN 0.860 nan 8.240 nan 0.000 0.452 42 G N 0.481 109.258 108.800 -0.039 0.000 2.562 42 G HA2 0.488 4.451 3.960 0.005 0.000 0.275 42 G HA3 0.488 4.451 3.960 0.005 0.000 0.275 42 G C 0.978 175.799 174.900 -0.131 0.000 1.196 42 G CA -0.542 44.522 45.100 -0.060 0.000 0.908 42 G HN 1.000 nan 8.290 nan 0.000 0.524 43 G N -0.892 107.853 108.800 -0.091 0.000 2.430 43 G HA2 0.387 4.350 3.960 0.005 0.000 0.216 43 G HA3 0.387 4.350 3.960 0.005 0.000 0.216 43 G C 1.266 176.140 174.900 -0.044 0.000 1.146 43 G CA 1.002 46.047 45.100 -0.092 0.000 0.793 43 G HN 1.917 nan 8.290 nan 0.000 0.537 44 G N -0.119 108.697 108.800 0.027 0.000 2.575 44 G HA2 -0.220 3.743 3.960 0.005 0.000 0.267 44 G HA3 -0.220 3.743 3.960 0.005 0.000 0.267 44 G C 1.488 176.434 174.900 0.077 0.000 1.264 44 G CA 1.404 46.556 45.100 0.085 0.000 0.935 44 G HN 1.334 nan 8.290 nan 0.000 0.568 45 S N -1.733 114.022 115.700 0.092 0.000 2.423 45 S HA -0.047 4.426 4.470 0.005 0.000 0.231 45 S C 2.203 176.865 174.600 0.102 0.000 1.014 45 S CA 2.341 60.593 58.200 0.086 0.000 0.965 45 S CB -0.531 62.718 63.200 0.083 0.000 0.785 45 S HN 1.079 nan 8.310 nan 0.000 0.495 46 T N 2.684 117.303 114.554 0.108 0.000 2.746 46 T HA 0.084 4.437 4.350 0.005 0.000 0.267 46 T C 2.221 177.055 174.700 0.224 0.000 1.039 46 T CA 1.369 63.572 62.100 0.171 0.000 1.142 46 T CB -0.756 68.171 68.868 0.098 0.000 0.866 46 T HN 0.632 nan 8.240 nan 0.000 0.444 47 A N 1.780 124.672 122.820 0.119 0.000 1.877 47 A HA -0.085 4.238 4.320 0.005 0.000 0.216 47 A C 2.377 180.042 177.584 0.134 0.000 1.186 47 A CA 1.327 53.432 52.037 0.114 0.000 0.620 47 A CB -0.507 18.518 19.000 0.043 0.000 0.822 47 A HN 0.367 nan 8.150 nan 0.000 0.443 48 R N -1.098 119.460 120.500 0.098 0.000 2.120 48 R HA -0.090 4.253 4.340 0.005 0.000 0.234 48 R C 2.519 178.863 176.300 0.074 0.000 1.123 48 R CA 1.260 57.405 56.100 0.076 0.000 0.975 48 R CB -0.273 30.061 30.300 0.057 0.000 0.866 48 R HN 0.492 nan 8.270 nan 0.000 0.446 49 R N -0.052 120.502 120.500 0.089 0.000 2.066 49 R HA -0.157 4.186 4.340 0.005 0.000 0.232 49 R C 1.758 178.029 176.300 -0.048 0.000 1.131 49 R CA 1.645 57.755 56.100 0.017 0.000 0.955 49 R CB -0.229 30.080 30.300 0.014 0.000 0.851 49 R HN 0.229 nan 8.270 nan 0.000 0.432 50 Y N 0.602 120.921 120.300 0.033 0.000 2.242 50 Y HA -0.096 4.457 4.550 0.005 0.000 0.291 50 Y C 2.211 178.137 175.900 0.043 0.000 1.137 50 Y CA 1.149 59.272 58.100 0.039 0.000 1.181 50 Y CB -0.139 38.352 38.460 0.051 0.000 0.989 50 Y HN 0.048 nan 8.280 nan 0.000 0.527 51 I N -0.025 120.647 120.570 0.171 0.000 2.226 51 I HA -0.331 3.842 4.170 0.005 0.000 0.245 51 I C 2.533 178.689 176.117 0.066 0.000 1.100 51 I CA 1.565 62.933 61.300 0.114 0.000 1.374 51 I CB -0.324 37.731 38.000 0.092 0.000 1.057 51 I HN 0.139 nan 8.210 nan 0.000 0.413 52 K N 0.971 121.394 120.400 0.038 0.000 2.025 52 K HA -0.213 4.110 4.320 0.005 0.000 0.207 52 K C 2.244 178.840 176.600 -0.006 0.000 1.049 52 K CA 1.336 57.630 56.287 0.012 0.000 0.933 52 K CB -0.098 32.401 32.500 -0.001 0.000 0.714 52 K HN 0.062 nan 8.250 nan 0.000 0.438 53 L N 1.149 122.348 121.223 -0.040 0.000 2.043 53 L HA -0.168 4.175 4.340 0.005 0.000 0.212 53 L C 2.270 179.129 176.870 -0.018 0.000 1.075 53 L CA 2.156 56.955 54.840 -0.067 0.000 0.752 53 L CB -0.689 41.265 42.059 -0.175 0.000 0.891 53 L HN 0.301 nan 8.230 nan 0.000 0.432 54 A N -1.098 121.736 122.820 0.023 0.000 1.930 54 A HA -0.166 4.157 4.320 0.005 0.000 0.215 54 A C 2.483 180.093 177.584 0.043 0.000 1.176 54 A CA 1.256 53.322 52.037 0.049 0.000 0.632 54 A CB -0.520 18.539 19.000 0.099 0.000 0.819 54 A HN 0.432 nan 8.150 nan 0.000 0.445 55 R N 0.139 120.664 120.500 0.042 0.000 2.120 55 R HA -0.119 4.224 4.340 0.005 0.000 0.234 55 R C 1.667 177.980 176.300 0.023 0.000 1.123 55 R CA 1.607 57.729 56.100 0.037 0.000 0.975 55 R CB -0.259 30.062 30.300 0.036 0.000 0.866 55 R HN 0.618 nan 8.270 nan 0.000 0.446 56 E N 0.427 120.634 120.200 0.012 0.000 2.338 56 E HA -0.137 4.216 4.350 0.005 0.000 0.197 56 E C 1.336 177.938 176.600 0.003 0.000 1.007 56 E CA 1.177 57.579 56.400 0.004 0.000 0.849 56 E CB 0.026 29.723 29.700 -0.005 0.000 0.774 56 E HN 0.616 nan 8.360 nan 0.000 0.506 57 I N -4.370 116.203 120.570 0.006 0.000 3.927 57 I HA 0.420 4.593 4.170 0.005 0.000 0.332 57 I C 0.863 176.983 176.117 0.006 0.000 1.485 57 I CA 0.080 61.381 61.300 0.002 0.000 1.131 57 I CB 0.446 38.444 38.000 -0.002 0.000 1.092 57 I HN -0.004 nan 8.210 nan 0.000 0.410 58 G N 2.159 110.967 108.800 0.014 0.000 2.147 58 G HA2 -0.188 3.775 3.960 0.005 0.000 0.244 58 G HA3 -0.188 3.775 3.960 0.005 0.000 0.244 58 G C 0.026 174.942 174.900 0.027 0.000 1.005 58 G CA -0.210 44.901 45.100 0.019 0.000 0.713 58 G HN 0.360 nan 8.290 nan 0.000 0.515 59 I N 1.624 122.217 120.570 0.037 0.000 2.556 59 I HA 0.349 4.521 4.170 0.005 0.000 0.284 59 I C 1.667 177.850 176.117 0.110 0.000 1.114 59 I CA 0.145 61.479 61.300 0.057 0.000 1.418 59 I CB 0.186 38.230 38.000 0.074 0.000 1.394 59 I HN 0.203 nan 8.210 nan 0.000 0.552 60 G N 4.331 113.232 108.800 0.168 0.000 2.630 60 G HA2 -0.021 3.942 3.960 0.005 0.000 0.236 60 G HA3 -0.021 3.942 3.960 0.005 0.000 0.236 60 G C 0.853 175.869 174.900 0.193 0.000 1.248 60 G CA -0.174 45.050 45.100 0.207 0.000 0.844 60 G HN 0.767 nan 8.290 nan 0.000 0.588 61 E N 0.865 121.131 120.200 0.109 0.000 2.085 61 E HA -0.130 4.223 4.350 0.005 0.000 0.194 61 E C 2.756 179.367 176.600 0.019 0.000 0.994 61 E CA 1.898 58.334 56.400 0.060 0.000 0.801 61 E CB -0.318 29.401 29.700 0.031 0.000 0.743 61 E HN 0.532 nan 8.360 nan 0.000 0.453 62 A N -0.428 122.361 122.820 -0.051 0.000 1.883 62 A HA -0.218 4.105 4.320 0.005 0.000 0.217 62 A C 2.024 179.459 177.584 -0.249 0.000 1.186 62 A CA 1.802 53.713 52.037 -0.210 0.000 0.624 62 A CB -1.021 17.746 19.000 -0.389 0.000 0.822 62 A HN 0.437 nan 8.150 nan 0.000 0.444 63 Y N -0.050 120.281 120.300 0.052 0.000 2.314 63 Y HA -0.025 4.527 4.550 0.004 0.000 0.293 63 Y C 2.154 178.101 175.900 0.079 0.000 1.129 63 Y CA 1.020 59.163 58.100 0.072 0.000 1.201 63 Y CB -0.466 38.035 38.460 0.067 0.000 0.999 63 Y HN 0.174 nan 8.280 nan 0.000 0.541 64 L N -0.435 120.897 121.223 0.182 0.000 2.046 64 L HA -0.224 4.119 4.340 0.005 0.000 0.208 64 L C 1.861 178.788 176.870 0.095 0.000 1.077 64 L CA 1.340 56.261 54.840 0.135 0.000 0.747 64 L CB -0.472 41.646 42.059 0.099 0.000 0.896 64 L HN 0.136 nan 8.230 nan 0.000 0.432 65 D N -0.122 120.306 120.400 0.047 0.000 2.144 65 D HA -0.144 4.499 4.640 0.005 0.000 0.199 65 D C 2.165 178.470 176.300 0.008 0.000 0.984 65 D CA 0.934 54.939 54.000 0.009 0.000 0.834 65 D CB -0.017 40.767 40.800 -0.027 0.000 0.955 65 D HN 0.068 nan 8.370 nan 0.000 0.465 66 L N 0.362 121.608 121.223 0.038 0.000 2.093 66 L HA -0.059 4.283 4.340 0.005 0.000 0.208 66 L C 2.330 179.312 176.870 0.188 0.000 1.085 66 L CA 1.066 55.953 54.840 0.078 0.000 0.755 66 L CB -0.837 41.319 42.059 0.161 0.000 0.904 66 L HN 0.105 nan 8.230 nan 0.000 0.435 67 L N -1.435 119.916 121.223 0.214 0.000 2.093 67 L HA -0.099 4.244 4.340 0.005 0.000 0.208 67 L C 2.430 179.387 176.870 0.145 0.000 1.085 67 L CA 1.106 56.084 54.840 0.231 0.000 0.755 67 L CB -0.961 41.232 42.059 0.224 0.000 0.904 67 L HN 0.369 nan 8.230 nan 0.000 0.435 68 G N 0.228 109.079 108.800 0.086 0.000 2.402 68 G HA2 -0.199 3.764 3.960 0.005 0.000 0.216 68 G HA3 -0.199 3.764 3.960 0.005 0.000 0.216 68 G C 1.581 176.462 174.900 -0.032 0.000 1.162 68 G CA 0.514 45.633 45.100 0.032 0.000 0.777 68 G HN 0.267 nan 8.290 nan 0.000 0.539 69 I N -0.970 119.551 120.570 -0.081 0.000 2.226 69 I HA -0.154 4.019 4.170 0.005 0.000 0.245 69 I C 2.549 178.513 176.117 -0.255 0.000 1.100 69 I CA 0.938 62.108 61.300 -0.216 0.000 1.374 69 I CB -0.232 37.580 38.000 -0.313 0.000 1.057 69 I HN 0.256 nan 8.210 nan 0.000 0.413 70 W N 0.652 121.918 121.300 -0.056 0.000 2.402 70 W HA -0.122 4.540 4.660 0.003 0.000 0.286 70 W C 2.726 179.174 176.519 -0.118 0.000 1.221 70 W CA 0.964 58.266 57.345 -0.072 0.000 1.257 70 W CB -0.245 29.171 29.460 -0.074 0.000 1.120 70 W HN 0.072 nan 8.180 nan 0.000 0.551 71 A N 0.294 123.150 122.820 0.061 0.000 1.902 71 A HA -0.255 4.068 4.320 0.005 0.000 0.217 71 A C 2.065 179.588 177.584 -0.102 0.000 1.181 71 A CA 2.400 54.411 52.037 -0.043 0.000 0.623 71 A CB -1.322 17.659 19.000 -0.032 0.000 0.818 71 A HN 0.267 nan 8.150 nan 0.000 0.443 72 S N -0.215 115.406 115.700 -0.132 0.000 2.402 72 S HA -0.153 4.320 4.470 0.005 0.000 0.229 72 S C 1.954 176.416 174.600 -0.230 0.000 1.021 72 S CA 1.133 59.203 58.200 -0.216 0.000 0.974 72 S CB -0.426 62.645 63.200 -0.214 0.000 0.800 72 S HN 0.610 nan 8.310 nan 0.000 0.484 73 R N 0.206 120.612 120.500 -0.156 0.000 2.115 73 R HA 0.128 4.471 4.340 0.005 0.000 0.230 73 R C 2.279 178.564 176.300 -0.024 0.000 1.111 73 R CA 1.071 57.088 56.100 -0.139 0.000 0.976 73 R CB -0.586 29.695 30.300 -0.032 0.000 0.870 73 R HN 0.368 nan 8.270 nan 0.000 0.445 74 L N 1.479 122.729 121.223 0.045 0.000 2.046 74 L HA -0.155 4.188 4.340 0.005 0.000 0.208 74 L C 1.158 177.983 176.870 -0.076 0.000 1.077 74 L CA 1.845 56.722 54.840 0.061 0.000 0.747 74 L CB -0.599 41.462 42.059 0.003 0.000 0.896 74 L HN 0.140 nan 8.230 nan 0.000 0.432 75 N N -0.802 117.742 118.700 -0.260 0.000 2.188 75 N HA -0.115 4.628 4.740 0.005 0.000 0.184 75 N C 1.845 177.182 175.510 -0.289 0.000 1.018 75 N CA 0.923 53.677 53.050 -0.494 0.000 0.858 75 N CB -0.184 37.592 38.487 -1.184 0.000 0.989 75 N HN 0.498 nan 8.380 nan 0.000 0.426 76 A N 0.697 123.344 122.820 -0.288 0.000 1.877 76 A HA -0.176 4.147 4.320 0.005 0.000 0.216 76 A C 1.661 179.035 177.584 -0.349 0.000 1.186 76 A CA 1.262 53.122 52.037 -0.294 0.000 0.620 76 A CB -0.940 17.824 19.000 -0.394 0.000 0.822 76 A HN 0.309 nan 8.150 nan 0.000 0.443 77 Y N -0.748 119.356 120.300 -0.326 0.000 2.224 77 Y HA -0.150 4.402 4.550 0.004 0.000 0.289 77 Y C 2.240 177.709 175.900 -0.719 0.000 1.146 77 Y CA 1.286 58.978 58.100 -0.681 0.000 1.182 77 Y CB -0.611 37.426 38.460 -0.704 0.000 0.983 77 Y HN 0.345 nan 8.280 nan 0.000 0.524 78 L N -0.569 120.562 121.223 -0.153 0.000 1.989 78 L HA -0.189 4.154 4.340 0.005 0.000 0.211 78 L C 2.199 179.121 176.870 0.087 0.000 1.071 78 L CA 1.641 56.500 54.840 0.032 0.000 0.749 78 L CB -1.031 41.113 42.059 0.142 0.000 0.890 78 L HN 0.045 nan 8.230 nan 0.000 0.431 79 V N -0.392 119.578 119.914 0.094 0.000 2.343 79 V HA -0.341 3.782 4.120 0.005 0.000 0.247 79 V C 2.624 178.757 176.094 0.066 0.000 1.051 79 V CA 2.196 64.565 62.300 0.115 0.000 1.036 79 V CB -0.556 31.334 31.823 0.111 0.000 0.654 79 V HN 0.621 nan 8.190 nan 0.000 0.451 80 M N -0.675 118.909 119.600 -0.027 0.000 2.108 80 M HA -0.211 4.272 4.480 0.005 0.000 0.261 80 M C 2.104 178.520 176.300 0.193 0.000 1.066 80 M CA 2.164 57.471 55.300 0.012 0.000 1.107 80 M CB -0.269 32.262 32.600 -0.116 0.000 1.356 80 M HN 0.342 nan 8.290 nan 0.000 0.406 81 F N -0.447 119.565 119.950 0.104 0.000 2.365 81 F HA -0.163 4.367 4.527 0.004 0.000 0.300 81 F C 2.617 178.460 175.800 0.071 0.000 1.090 81 F CA 0.711 58.764 58.000 0.088 0.000 1.408 81 F CB -0.270 38.787 39.000 0.095 0.000 1.060 81 F HN 0.400 nan 8.300 nan 0.000 0.534 82 S N -0.104 115.749 115.700 0.254 0.000 2.528 82 S HA 0.055 4.528 4.470 0.005 0.000 0.219 82 S C 1.059 175.736 174.600 0.129 0.000 0.985 82 S CA 0.181 58.481 58.200 0.166 0.000 0.914 82 S CB -0.404 62.882 63.200 0.143 0.000 0.776 82 S HN 0.410 nan 8.310 nan 0.000 0.526 83 L N 1.196 122.500 121.223 0.135 0.000 2.872 83 L HA 0.316 4.659 4.340 0.005 0.000 0.245 83 L C 0.190 177.122 176.870 0.104 0.000 1.211 83 L CA -0.381 54.522 54.840 0.104 0.000 1.013 83 L CB -0.176 41.938 42.059 0.093 0.000 1.326 83 L HN 0.245 nan 8.230 nan 0.000 0.525 84 Q N 0.850 120.719 119.800 0.115 0.000 2.310 84 Q HA -0.122 4.221 4.340 0.005 0.000 0.315 84 Q C 0.083 176.124 176.000 0.068 0.000 1.081 84 Q CA 0.918 56.778 55.803 0.095 0.000 0.981 84 Q CB 0.390 29.174 28.738 0.076 0.000 1.184 84 Q HN 0.247 nan 8.270 nan 0.000 0.389 85 D N -0.024 120.413 120.400 0.062 0.000 2.202 85 D HA -0.218 4.425 4.640 0.005 0.000 0.165 85 D C 0.405 176.738 176.300 0.056 0.000 1.170 85 D CA 1.347 55.379 54.000 0.052 0.000 1.110 85 D CB -0.896 39.929 40.800 0.042 0.000 1.160 85 D HN 0.470 nan 8.370 nan 0.000 0.496 86 L N -0.582 120.679 121.223 0.064 0.000 2.408 86 L HA 0.485 4.828 4.340 0.005 0.000 0.215 86 L C 1.074 177.989 176.870 0.074 0.000 1.081 86 L CA 0.767 55.645 54.840 0.063 0.000 0.840 86 L CB 0.125 42.222 42.059 0.064 0.000 1.002 86 L HN 0.162 nan 8.230 nan 0.000 0.468 87 A N -1.299 121.574 122.820 0.087 0.000 2.311 87 A HA 0.374 4.697 4.320 0.005 0.000 0.334 87 A C -1.398 176.258 177.584 0.120 0.000 1.139 87 A CA -0.350 51.751 52.037 0.106 0.000 0.830 87 A CB 0.452 19.514 19.000 0.103 0.000 1.234 87 A HN 0.120 nan 8.150 nan 0.000 0.483 88 Y N 2.649 122.954 120.300 0.008 0.000 2.436 88 Y HA 0.262 4.814 4.550 0.004 0.000 0.336 88 Y C 0.412 176.327 175.900 0.026 0.000 1.049 88 Y CA -0.970 57.104 58.100 -0.042 0.000 1.294 88 Y CB 0.532 38.904 38.460 -0.146 0.000 1.179 88 Y HN 0.510 nan 8.280 nan 0.000 0.520 89 M N 8.289 127.639 119.600 -0.417 0.000 3.593 89 M HA 0.070 4.553 4.480 0.005 0.000 0.204 89 M C -0.617 175.519 176.300 -0.273 0.000 1.569 89 M CA 0.822 55.988 55.300 -0.223 0.000 1.694 89 M CB -1.920 30.638 32.600 -0.071 0.000 1.149 89 M HN 0.688 nan 8.290 nan 0.000 0.552 90 H N -0.270 118.578 119.070 -0.371 0.000 3.140 90 H HA 0.316 4.875 4.556 0.005 0.000 0.336 90 H C -2.007 173.278 175.328 -0.071 0.000 1.142 90 H CA -0.371 55.555 56.048 -0.203 0.000 1.308 90 H CB 1.828 31.381 29.762 -0.350 0.000 1.970 90 H HN 0.078 nan 8.280 nan 0.000 0.521 91 V N 7.369 126.915 119.914 -0.613 0.000 2.311 91 V HA 0.244 4.367 4.120 0.005 0.000 0.275 91 V C -1.974 173.830 176.094 -0.484 0.000 1.022 91 V CA -1.322 60.674 62.300 -0.506 0.000 0.830 91 V CB 1.041 32.404 31.823 -0.768 0.000 1.012 91 V HN 0.538 nan 8.190 nan 0.000 0.452 92 P HA 0.185 nan 4.420 nan 0.000 0.271 92 P C -0.414 176.944 177.300 0.097 0.000 1.218 92 P CA -0.163 62.986 63.100 0.081 0.000 0.780 92 P CB 1.049 32.917 31.700 0.280 0.000 0.901 93 Q N 0.209 120.031 119.800 0.037 0.000 2.194 93 Q HA 0.192 4.535 4.340 0.005 0.000 0.214 93 Q C 0.348 176.279 176.000 -0.115 0.000 0.838 93 Q CA -0.098 55.713 55.803 0.013 0.000 0.972 93 Q CB 0.463 29.172 28.738 -0.047 0.000 1.131 93 Q HN 0.615 nan 8.270 nan 0.000 0.498 94 S N -1.414 113.996 115.700 -0.482 0.000 2.588 94 S HA 0.276 4.749 4.470 0.005 0.000 0.269 94 S C 0.085 173.918 174.600 -1.277 0.000 1.157 94 S CA -0.803 56.839 58.200 -0.931 0.000 0.824 94 S CB 1.075 64.054 63.200 -0.369 0.000 1.126 94 S HN 0.072 nan 8.310 nan 0.000 0.464 95 L N 1.515 122.040 121.223 -1.163 0.000 2.046 95 L HA 0.064 4.407 4.340 0.005 0.000 0.208 95 L C 2.374 179.156 176.870 -0.147 0.000 1.077 95 L CA 2.066 56.585 54.840 -0.535 0.000 0.747 95 L CB -0.972 40.955 42.059 -0.220 0.000 0.896 95 L HN 0.909 nan 8.230 nan 0.000 0.432 96 E N -0.625 119.482 120.200 -0.154 0.000 2.077 96 E HA -0.257 4.096 4.350 0.005 0.000 0.193 96 E C 2.071 178.669 176.600 -0.003 0.000 0.989 96 E CA 1.515 57.887 56.400 -0.046 0.000 0.800 96 E CB -0.186 29.483 29.700 -0.052 0.000 0.746 96 E HN 0.621 nan 8.360 nan 0.000 0.452 97 E N 0.061 120.246 120.200 -0.025 0.000 2.150 97 E HA -0.165 4.188 4.350 0.005 0.000 0.193 97 E C 1.772 178.447 176.600 0.125 0.000 0.985 97 E CA 0.563 57.002 56.400 0.066 0.000 0.814 97 E CB -0.109 29.648 29.700 0.095 0.000 0.752 97 E HN 0.188 nan 8.360 nan 0.000 0.466 98 F N 1.288 121.241 119.950 0.006 0.000 2.134 98 F HA -0.162 4.367 4.527 0.004 0.000 0.299 98 F C 1.912 177.805 175.800 0.156 0.000 1.097 98 F CA 1.235 59.304 58.000 0.114 0.000 1.264 98 F CB -0.078 38.985 39.000 0.105 0.000 1.001 98 F HN -0.086 nan 8.300 nan 0.000 0.479 99 I N 0.139 120.769 120.570 0.100 0.000 2.264 99 I HA -0.329 3.844 4.170 0.005 0.000 0.248 99 I C 2.563 178.680 176.117 -0.000 0.000 1.111 99 I CA 1.660 62.996 61.300 0.060 0.000 1.382 99 I CB -0.628 37.436 38.000 0.107 0.000 1.060 99 I HN 0.345 nan 8.210 nan 0.000 0.418 100 Q N 0.817 120.620 119.800 0.005 0.000 2.016 100 Q HA -0.232 4.111 4.340 0.005 0.000 0.200 100 Q C 1.750 177.760 176.000 0.017 0.000 0.978 100 Q CA 1.872 57.677 55.803 0.003 0.000 0.833 100 Q CB 0.092 28.851 28.738 0.035 0.000 0.895 100 Q HN 0.417 nan 8.270 nan 0.000 0.427 101 D N -0.064 120.351 120.400 0.025 0.000 2.123 101 D HA -0.208 4.435 4.640 0.005 0.000 0.196 101 D C 1.305 177.578 176.300 -0.046 0.000 0.992 101 D CA 0.830 54.820 54.000 -0.017 0.000 0.833 101 D CB -0.630 40.270 40.800 0.167 0.000 0.954 101 D HN 0.475 nan 8.370 nan 0.000 0.455 102 W N 1.375 122.415 121.300 -0.434 0.000 2.364 102 W HA -0.173 4.490 4.660 0.004 0.000 0.281 102 W C 1.724 178.130 176.519 -0.189 0.000 1.219 102 W CA 0.919 58.024 57.345 -0.401 0.000 1.220 102 W CB 0.040 29.142 29.460 -0.597 0.000 1.127 102 W HN -0.081 nan 8.180 nan 0.000 0.556 103 S N -0.137 115.492 115.700 -0.119 0.000 2.442 103 S HA -0.205 4.268 4.470 0.005 0.000 0.236 103 S C 0.868 175.247 174.600 -0.369 0.000 1.007 103 S CA 1.332 59.388 58.200 -0.240 0.000 0.965 103 S CB -0.433 62.617 63.200 -0.250 0.000 0.773 103 S HN 0.384 nan 8.310 nan 0.000 0.504 104 H N 0.236 119.060 119.070 -0.409 0.000 2.559 104 H HA 0.243 4.802 4.556 0.004 0.000 0.273 104 H C 1.764 176.909 175.328 -0.305 0.000 1.000 104 H CA 0.428 56.248 56.048 -0.379 0.000 1.195 104 H CB -0.431 28.996 29.762 -0.559 0.000 1.368 104 H HN 0.411 nan 8.280 nan 0.000 0.592 105 G N -0.022 108.594 108.800 -0.307 0.000 2.155 105 G HA2 -0.330 3.633 3.960 0.005 0.000 0.257 105 G HA3 -0.330 3.633 3.960 0.005 0.000 0.257 105 G C 0.325 175.061 174.900 -0.273 0.000 0.983 105 G CA 0.544 45.443 45.100 -0.335 0.000 0.676 105 G HN 0.428 nan 8.290 nan 0.000 0.528 106 K N -1.045 119.221 120.400 -0.224 0.000 2.303 106 K HA 0.696 5.019 4.320 0.005 0.000 0.233 106 K C 0.419 176.961 176.600 -0.097 0.000 1.046 106 K CA -0.983 55.246 56.287 -0.096 0.000 0.895 106 K CB 1.793 34.319 32.500 0.042 0.000 1.220 106 K HN -0.002 nan 8.250 nan 0.000 0.470 107 V N 1.997 121.931 119.914 0.034 0.000 2.637 107 V HA 0.097 4.220 4.120 0.005 0.000 0.296 107 V C -0.263 175.952 176.094 0.201 0.000 1.046 107 V CA -0.255 62.124 62.300 0.131 0.000 1.066 107 V CB 1.074 32.973 31.823 0.127 0.000 0.968 107 V HN 0.342 nan 8.190 nan 0.000 0.483 108 V N 5.544 125.659 119.914 0.335 0.000 2.555 108 V HA 0.541 4.664 4.120 0.005 0.000 0.302 108 V C -0.279 175.984 176.094 0.282 0.000 1.038 108 V CA -0.582 61.923 62.300 0.341 0.000 0.887 108 V CB 2.029 34.131 31.823 0.466 0.000 0.991 108 V HN 0.587 nan 8.190 nan 0.000 0.434 109 V N 3.150 123.160 119.914 0.160 0.000 2.487 109 V HA 0.737 4.860 4.120 0.005 0.000 0.298 109 V C -0.049 176.041 176.094 -0.008 0.000 1.028 109 V CA -0.233 62.097 62.300 0.051 0.000 0.860 109 V CB 1.837 33.643 31.823 -0.030 0.000 0.991 109 V HN 0.976 nan 8.190 nan 0.000 0.427 110 T N 2.676 117.210 114.554 -0.034 0.000 2.883 110 T HA 0.817 5.170 4.350 0.005 0.000 0.296 110 T C 0.122 174.694 174.700 -0.213 0.000 1.117 110 T CA 0.341 62.388 62.100 -0.087 0.000 1.006 110 T CB 1.979 70.883 68.868 0.059 0.000 1.191 110 T HN 0.941 nan 8.240 nan 0.000 0.508 111 G N 0.310 108.953 108.800 -0.262 0.000 3.122 111 G HA2 0.681 4.644 3.960 0.005 0.000 0.180 111 G HA3 0.681 4.644 3.960 0.005 0.000 0.180 111 G C 0.459 175.107 174.900 -0.420 0.000 1.279 111 G CA -0.195 44.719 45.100 -0.309 0.000 0.987 111 G HN 0.985 nan 8.290 nan 0.000 0.589 112 G N -1.753 106.824 108.800 -0.372 0.000 2.684 112 G HA2 0.400 4.363 3.960 0.005 0.000 0.255 112 G HA3 0.400 4.363 3.960 0.005 0.000 0.255 112 G C -0.214 174.522 174.900 -0.272 0.000 1.219 112 G CA -0.054 44.801 45.100 -0.409 0.000 0.901 112 G HN 0.209 nan 8.290 nan 0.000 0.548 113 F N -1.419 118.421 119.950 -0.184 0.000 2.423 113 F HA 0.355 4.886 4.527 0.006 0.000 0.269 113 F C 1.012 176.719 175.800 -0.155 0.000 0.880 113 F CA 0.119 58.020 58.000 -0.165 0.000 1.134 113 F CB -0.234 38.694 39.000 -0.121 0.000 1.143 113 F HN 0.417 nan 8.300 nan 0.000 0.802 114 Q N 1.110 120.967 119.800 0.095 0.000 2.397 114 Q HA 0.417 4.760 4.340 0.005 0.000 0.275 114 Q C -2.973 173.009 176.000 -0.030 0.000 1.090 114 Q CA -2.052 53.755 55.803 0.008 0.000 0.809 114 Q CB 2.842 31.591 28.738 0.019 0.000 1.362 114 Q HN -0.120 nan 8.270 nan 0.000 0.431 115 P HA 0.119 nan 4.420 nan 0.000 0.267 115 P C 0.020 177.293 177.300 -0.045 0.000 1.200 115 P CA 1.459 64.524 63.100 -0.059 0.000 0.772 115 P CB 0.493 32.143 31.700 -0.084 0.000 0.855 116 G N 0.403 109.179 108.800 -0.040 0.000 2.144 116 G HA2 -0.148 3.815 3.960 0.005 0.000 0.218 116 G HA3 -0.148 3.815 3.960 0.005 0.000 0.218 116 G C -0.154 174.728 174.900 -0.031 0.000 0.988 116 G CA 0.246 45.327 45.100 -0.031 0.000 0.659 116 G HN 0.768 nan 8.290 nan 0.000 0.522 117 Q N -0.888 118.888 119.800 -0.039 0.000 2.626 117 Q HA 0.774 5.116 4.340 0.005 0.000 0.300 117 Q C -0.195 175.768 176.000 -0.062 0.000 0.988 117 Q CA -0.281 55.495 55.803 -0.046 0.000 0.761 117 Q CB 1.155 29.866 28.738 -0.046 0.000 1.494 117 Q HN 0.873 nan 8.270 nan 0.000 0.439 118 S N -0.884 114.772 115.700 -0.073 0.000 2.766 118 S HA 0.383 4.856 4.470 0.005 0.000 0.307 118 S C 0.909 175.430 174.600 -0.133 0.000 1.121 118 S CA 0.087 58.235 58.200 -0.086 0.000 0.980 118 S CB 1.125 64.287 63.200 -0.063 0.000 1.159 118 S HN 0.840 nan 8.310 nan 0.000 0.546 119 T N -2.186 112.280 114.554 -0.148 0.000 3.007 119 T HA 0.054 4.407 4.350 0.005 0.000 0.270 119 T C 1.887 176.472 174.700 -0.191 0.000 1.107 119 T CA 0.843 62.816 62.100 -0.211 0.000 1.118 119 T CB -0.884 67.868 68.868 -0.194 0.000 0.889 119 T HN 0.850 nan 8.240 nan 0.000 0.506 120 A N 1.972 124.714 122.820 -0.130 0.000 1.908 120 A HA 0.263 4.585 4.320 0.005 0.000 0.218 120 A C 2.832 180.342 177.584 -0.125 0.000 1.181 120 A CA 1.856 53.827 52.037 -0.110 0.000 0.627 120 A CB -1.423 17.533 19.000 -0.073 0.000 0.818 120 A HN 0.738 nan 8.150 nan 0.000 0.445 121 A N -0.693 122.055 122.820 -0.120 0.000 1.930 121 A HA 0.036 4.359 4.320 0.005 0.000 0.217 121 A C 2.231 179.725 177.584 -0.151 0.000 1.175 121 A CA 1.685 53.656 52.037 -0.109 0.000 0.627 121 A CB -0.896 18.055 19.000 -0.081 0.000 0.815 121 A HN 0.375 nan 8.150 nan 0.000 0.443 122 V N -0.042 119.728 119.914 -0.239 0.000 2.287 122 V HA -0.281 3.842 4.120 0.005 0.000 0.248 122 V C 3.078 178.961 176.094 -0.352 0.000 1.053 122 V CA 2.017 64.079 62.300 -0.397 0.000 1.027 122 V CB -1.258 30.119 31.823 -0.742 0.000 0.646 122 V HN 0.616 nan 8.190 nan 0.000 0.447 123 A N -0.164 122.476 122.820 -0.299 0.000 1.940 123 A HA -0.162 4.161 4.320 0.005 0.000 0.219 123 A C 2.398 179.852 177.584 -0.218 0.000 1.176 123 A CA 2.277 54.159 52.037 -0.258 0.000 0.631 123 A CB -0.733 18.153 19.000 -0.190 0.000 0.814 123 A HN 0.594 nan 8.150 nan 0.000 0.446 124 A N -0.329 122.389 122.820 -0.169 0.000 1.873 124 A HA 0.014 4.337 4.320 0.005 0.000 0.215 124 A C 2.157 179.658 177.584 -0.138 0.000 1.186 124 A CA 1.394 53.352 52.037 -0.130 0.000 0.616 124 A CB -0.618 18.326 19.000 -0.094 0.000 0.823 124 A HN 0.457 nan 8.150 nan 0.000 0.442 125 L N -0.544 120.600 121.223 -0.131 0.000 2.042 125 L HA -0.174 4.169 4.340 0.005 0.000 0.210 125 L C 2.480 179.239 176.870 -0.186 0.000 1.076 125 L CA 1.079 55.859 54.840 -0.101 0.000 0.749 125 L CB -0.475 41.578 42.059 -0.011 0.000 0.893 125 L HN 0.248 nan 8.230 nan 0.000 0.432 126 V N -0.334 119.378 119.914 -0.336 0.000 2.548 126 V HA -0.208 3.915 4.120 0.005 0.000 0.249 126 V C 2.634 178.435 176.094 -0.488 0.000 1.055 126 V CA 1.578 63.474 62.300 -0.675 0.000 1.065 126 V CB -0.476 30.759 31.823 -0.981 0.000 0.681 126 V HN 0.461 nan 8.190 nan 0.000 0.462 127 A N -0.281 122.352 122.820 -0.311 0.000 1.898 127 A HA -0.244 4.079 4.320 0.005 0.000 0.216 127 A C 2.272 179.762 177.584 -0.156 0.000 1.181 127 A CA 1.868 53.777 52.037 -0.214 0.000 0.620 127 A CB -0.424 18.490 19.000 -0.143 0.000 0.819 127 A HN 0.629 nan 8.150 nan 0.000 0.442 128 E N -0.002 120.119 120.200 -0.132 0.000 2.047 128 E HA -0.101 4.252 4.350 0.005 0.000 0.191 128 E C 2.060 178.620 176.600 -0.067 0.000 0.987 128 E CA 1.051 57.404 56.400 -0.080 0.000 0.799 128 E CB -0.273 29.389 29.700 -0.063 0.000 0.752 128 E HN 0.491 nan 8.360 nan 0.000 0.449 129 A N 0.770 123.540 122.820 -0.083 0.000 2.015 129 A HA -0.119 4.204 4.320 0.005 0.000 0.219 129 A C 2.204 179.771 177.584 -0.028 0.000 1.163 129 A CA 1.618 53.644 52.037 -0.017 0.000 0.646 129 A CB -0.384 18.645 19.000 0.049 0.000 0.806 129 A HN 0.397 nan 8.150 nan 0.000 0.448 130 S N -1.949 113.653 115.700 -0.165 0.000 2.575 130 S HA 0.255 4.728 4.470 0.005 0.000 0.215 130 S C 0.615 175.183 174.600 -0.053 0.000 0.966 130 S CA 0.649 58.649 58.200 -0.334 0.000 0.911 130 S CB -0.270 62.360 63.200 -0.951 0.000 0.780 130 S HN 0.674 nan 8.310 nan 0.000 0.514 131 S N 0.790 116.477 115.700 -0.023 0.000 3.698 131 S HA -0.139 4.334 4.470 0.005 0.000 0.338 131 S C 0.079 174.699 174.600 0.035 0.000 1.089 131 S CA 0.552 58.768 58.200 0.027 0.000 0.991 131 S CB -2.110 61.136 63.200 0.076 0.000 0.909 131 S HN 0.700 nan 8.310 nan 0.000 0.485 132 S N 0.701 116.397 115.700 -0.007 0.000 2.489 132 S HA 0.255 4.728 4.470 0.005 0.000 0.277 132 S C 1.212 175.821 174.600 0.015 0.000 1.230 132 S CA -0.710 57.502 58.200 0.019 0.000 1.053 132 S CB 1.235 64.421 63.200 -0.024 0.000 0.955 132 S HN 0.442 nan 8.310 nan 0.000 0.488 133 K N 1.254 121.679 120.400 0.042 0.000 2.400 133 K HA 0.093 4.416 4.320 0.005 0.000 0.194 133 K C -0.040 176.578 176.600 0.030 0.000 1.033 133 K CA 0.550 56.857 56.287 0.032 0.000 1.021 133 K CB 0.344 32.870 32.500 0.044 0.000 0.808 133 K HN 0.417 nan 8.250 nan 0.000 0.505 134 T N 1.416 115.993 114.554 0.039 0.000 2.881 134 T HA 0.373 4.726 4.350 0.005 0.000 0.290 134 T C -1.564 173.137 174.700 0.001 0.000 1.000 134 T CA -0.734 61.382 62.100 0.027 0.000 0.978 134 T CB 1.810 70.710 68.868 0.054 0.000 0.997 134 T HN -0.083 nan 8.240 nan 0.000 0.443 135 L N 4.549 125.759 121.223 -0.022 0.000 2.319 135 L HA 0.729 5.072 4.340 0.005 0.000 0.281 135 L C -1.072 175.771 176.870 -0.045 0.000 1.005 135 L CA -0.602 54.211 54.840 -0.045 0.000 0.828 135 L CB 1.225 43.247 42.059 -0.062 0.000 1.227 135 L HN 0.453 nan 8.230 nan 0.000 0.415 136 V N 5.917 125.801 119.914 -0.050 0.000 2.407 136 V HA 0.448 4.571 4.120 0.005 0.000 0.278 136 V C -0.173 175.889 176.094 -0.053 0.000 1.037 136 V CA -0.610 61.658 62.300 -0.052 0.000 0.900 136 V CB 1.569 33.357 31.823 -0.058 0.000 0.983 136 V HN 0.533 nan 8.190 nan 0.000 0.459 137 V N 4.701 124.588 119.914 -0.045 0.000 2.313 137 V HA 0.569 4.692 4.120 0.005 0.000 0.278 137 V C 0.516 176.603 176.094 -0.012 0.000 1.017 137 V CA -0.512 61.768 62.300 -0.033 0.000 0.823 137 V CB 1.371 33.175 31.823 -0.032 0.000 1.010 137 V HN 0.953 nan 8.190 nan 0.000 0.443 138 A N 3.768 126.595 122.820 0.012 0.000 2.366 138 A HA 0.656 4.979 4.320 0.005 0.000 0.322 138 A C 0.303 178.007 177.584 0.200 0.000 1.397 138 A CA -0.078 52.006 52.037 0.079 0.000 0.984 138 A CB 0.609 19.662 19.000 0.088 0.000 1.149 138 A HN 0.703 nan 8.150 nan 0.000 0.540 139 T N 0.368 114.965 114.554 0.072 0.000 2.870 139 T HA 0.254 4.607 4.350 0.005 0.000 0.277 139 T C 1.401 175.863 174.700 -0.397 0.000 1.000 139 T CA -0.002 62.123 62.100 0.043 0.000 0.982 139 T CB 0.616 69.492 68.868 0.014 0.000 1.249 139 T HN 0.737 nan 8.240 nan 0.000 0.589 140 N N -0.030 118.454 118.700 -0.361 0.000 2.463 140 N HA 0.064 4.807 4.740 0.005 0.000 0.181 140 N C 0.755 176.083 175.510 -0.303 0.000 1.078 140 N CA 0.118 52.818 53.050 -0.583 0.000 0.902 140 N CB -0.118 38.252 38.487 -0.194 0.000 0.970 140 N HN 0.384 nan 8.380 nan 0.000 0.451 141 V N -2.093 117.731 119.914 -0.150 0.000 3.096 141 V HA 0.302 4.425 4.120 0.005 0.000 0.319 141 V C 0.372 176.451 176.094 -0.024 0.000 1.082 141 V CA -0.610 61.674 62.300 -0.028 0.000 1.022 141 V CB 1.651 33.530 31.823 0.094 0.000 1.103 141 V HN -0.204 nan 8.190 nan 0.000 0.455 142 D N 1.054 121.490 120.400 0.060 0.000 2.224 142 D HA 0.321 4.964 4.640 0.005 0.000 0.205 142 D C 0.816 177.068 176.300 -0.080 0.000 0.965 142 D CA 1.957 55.957 54.000 -0.001 0.000 0.852 142 D CB 0.402 41.229 40.800 0.046 0.000 0.947 142 D HN 1.040 nan 8.370 nan 0.000 0.494 143 G N -1.430 107.301 108.800 -0.115 0.000 2.450 143 G HA2 0.320 4.283 3.960 0.005 0.000 0.273 143 G HA3 0.320 4.283 3.960 0.005 0.000 0.273 143 G C -1.636 173.110 174.900 -0.258 0.000 1.221 143 G CA -0.500 44.465 45.100 -0.224 0.000 0.900 143 G HN -0.076 nan 8.290 nan 0.000 0.483 144 V N 1.001 120.724 119.914 -0.317 0.000 2.394 144 V HA 0.615 4.738 4.120 0.005 0.000 0.282 144 V C -1.021 174.866 176.094 -0.345 0.000 1.031 144 V CA -0.375 61.802 62.300 -0.205 0.000 0.881 144 V CB 0.640 32.392 31.823 -0.119 0.000 0.982 144 V HN 0.521 nan 8.190 nan 0.000 0.451 145 Y N 2.000 122.287 120.300 -0.022 0.000 2.509 145 Y HA 0.295 4.848 4.550 0.005 0.000 0.341 145 Y C 1.534 177.418 175.900 -0.026 0.000 1.038 145 Y CA -0.931 57.158 58.100 -0.019 0.000 1.089 145 Y CB 1.455 39.911 38.460 -0.007 0.000 1.241 145 Y HN 0.779 nan 8.280 nan 0.000 0.468 146 E N 0.650 120.919 120.200 0.116 0.000 2.085 146 E HA -0.116 4.237 4.350 0.005 0.000 0.194 146 E C -0.313 176.284 176.600 -0.004 0.000 0.994 146 E CA 1.197 57.612 56.400 0.026 0.000 0.801 146 E CB 0.093 29.788 29.700 -0.008 0.000 0.743 146 E HN 0.228 nan 8.360 nan 0.000 0.453 147 K N 1.197 121.599 120.400 0.003 0.000 2.435 147 K HA 0.189 4.511 4.320 0.005 0.000 0.251 147 K C -1.348 175.308 176.600 0.093 0.000 0.954 147 K CA -0.999 55.258 56.287 -0.050 0.000 0.820 147 K CB 1.724 33.989 32.500 -0.390 0.000 1.292 147 K HN -0.025 nan 8.250 nan 0.000 0.436 148 D N 3.092 123.587 120.400 0.158 0.000 2.520 148 D HA -0.026 4.617 4.640 0.005 0.000 0.243 148 D C -1.202 175.132 176.300 0.056 0.000 1.160 148 D CA -0.969 53.093 54.000 0.104 0.000 0.877 148 D CB 0.823 41.688 40.800 0.108 0.000 1.150 148 D HN 0.109 nan 8.370 nan 0.000 0.494 149 P HA -0.113 nan 4.420 nan 0.000 0.230 149 P C 0.611 177.828 177.300 -0.138 0.000 1.158 149 P CA 0.651 63.608 63.100 -0.238 0.000 0.769 149 P CB 0.270 31.593 31.700 -0.629 0.000 0.807 150 R N -0.801 119.639 120.500 -0.099 0.000 2.320 150 R HA 0.295 4.638 4.340 0.005 0.000 0.211 150 R C 1.639 177.883 176.300 -0.093 0.000 0.931 150 R CA 0.271 56.321 56.100 -0.084 0.000 1.071 150 R CB 0.055 30.316 30.300 -0.066 0.000 1.025 150 R HN 0.318 nan 8.270 nan 0.000 0.495 151 I N -1.973 118.531 120.570 -0.111 0.000 4.738 151 I HA 0.076 4.249 4.170 0.005 0.000 0.315 151 I C -0.414 175.474 176.117 -0.381 0.000 1.214 151 I CA -0.058 61.079 61.300 -0.271 0.000 1.337 151 I CB 0.651 38.418 38.000 -0.388 0.000 1.433 151 I HN -0.088 nan 8.210 nan 0.000 0.472 152 Y N 1.732 122.003 120.300 -0.049 0.000 2.360 152 Y HA 0.687 5.240 4.550 0.005 0.000 0.337 152 Y C 0.527 176.397 175.900 -0.049 0.000 1.039 152 Y CA -0.892 57.184 58.100 -0.039 0.000 1.109 152 Y CB 1.192 39.635 38.460 -0.027 0.000 1.201 152 Y HN -0.027 nan 8.280 nan 0.000 0.458 153 A N 0.947 123.839 122.820 0.119 0.000 2.242 153 A HA 0.484 4.807 4.320 0.005 0.000 0.304 153 A C -0.108 177.515 177.584 0.066 0.000 1.100 153 A CA -0.402 51.668 52.037 0.055 0.000 0.860 153 A CB -0.160 18.859 19.000 0.031 0.000 1.168 153 A HN 0.943 nan 8.150 nan 0.000 0.503 154 D N -1.916 118.507 120.400 0.039 0.000 2.792 154 D HA -0.120 4.522 4.640 0.005 0.000 0.231 154 D C -0.422 175.906 176.300 0.047 0.000 1.160 154 D CA 1.242 55.266 54.000 0.038 0.000 0.697 154 D CB -1.616 39.205 40.800 0.035 0.000 1.070 154 D HN 0.303 nan 8.370 nan 0.000 0.426 155 V N 0.025 119.971 119.914 0.053 0.000 2.398 155 V HA 0.360 4.483 4.120 0.005 0.000 0.286 155 V C 0.596 176.783 176.094 0.154 0.000 1.026 155 V CA -0.452 61.896 62.300 0.080 0.000 0.868 155 V CB 1.951 33.812 31.823 0.064 0.000 0.982 155 V HN -0.003 nan 8.190 nan 0.000 0.443 156 K N 3.684 124.199 120.400 0.192 0.000 2.208 156 K HA 0.601 4.924 4.320 0.005 0.000 0.247 156 K C -0.580 176.136 176.600 0.194 0.000 0.953 156 K CA -0.887 55.535 56.287 0.225 0.000 0.837 156 K CB 2.560 35.118 32.500 0.097 0.000 1.131 156 K HN 0.587 nan 8.250 nan 0.000 0.431 157 L N 2.982 124.207 121.223 0.004 0.000 2.490 157 L HA 0.086 4.429 4.340 0.005 0.000 0.274 157 L C -0.579 176.137 176.870 -0.256 0.000 1.201 157 L CA -0.210 54.320 54.840 -0.516 0.000 0.869 157 L CB 0.332 42.090 42.059 -0.502 0.000 1.123 157 L HN 0.452 nan 8.230 nan 0.000 0.484 158 I N 7.864 128.268 120.570 -0.276 0.000 2.291 158 I HA 0.196 4.369 4.170 0.005 0.000 0.290 158 I C -1.276 174.744 176.117 -0.161 0.000 1.050 158 I CA -2.227 58.985 61.300 -0.148 0.000 1.245 158 I CB 0.575 38.512 38.000 -0.105 0.000 1.405 158 I HN 0.563 nan 8.210 nan 0.000 0.478 159 P HA -0.141 nan 4.420 nan 0.000 0.215 159 P C 0.251 177.357 177.300 -0.324 0.000 1.153 159 P CA 1.647 64.636 63.100 -0.185 0.000 0.853 159 P CB 0.494 32.153 31.700 -0.068 0.000 0.788 160 H N -0.756 118.281 119.070 -0.055 0.000 2.806 160 H HA 0.587 5.146 4.556 0.005 0.000 0.367 160 H C 0.121 175.424 175.328 -0.042 0.000 1.136 160 H CA -0.621 55.401 56.048 -0.044 0.000 1.178 160 H CB 2.320 32.063 29.762 -0.032 0.000 1.718 160 H HN -0.018 nan 8.280 nan 0.000 0.540 161 L N -0.970 120.312 121.223 0.098 0.000 2.892 161 L HA 0.673 5.016 4.340 0.005 0.000 0.269 161 L C -0.466 176.426 176.870 0.036 0.000 1.058 161 L CA -1.112 53.752 54.840 0.041 0.000 0.923 161 L CB 2.033 44.093 42.059 0.001 0.000 1.518 161 L HN 0.626 nan 8.230 nan 0.000 0.402 162 T N -4.220 110.343 114.554 0.015 0.000 2.949 162 T HA 0.431 4.783 4.350 0.005 0.000 0.287 162 T C 1.005 175.705 174.700 -0.000 0.000 1.034 162 T CA 0.114 62.220 62.100 0.009 0.000 1.018 162 T CB 1.516 70.386 68.868 0.003 0.000 1.135 162 T HN 0.914 nan 8.240 nan 0.000 0.532 163 T N -1.029 113.523 114.554 -0.003 0.000 2.867 163 T HA -0.144 4.209 4.350 0.005 0.000 0.268 163 T C 1.787 176.482 174.700 -0.008 0.000 1.057 163 T CA 1.147 63.242 62.100 -0.008 0.000 1.136 163 T CB -0.602 68.260 68.868 -0.010 0.000 0.874 163 T HN 0.679 nan 8.240 nan 0.000 0.466 164 Q N 0.892 120.688 119.800 -0.007 0.000 2.050 164 Q HA -0.133 4.210 4.340 0.005 0.000 0.202 164 Q C 2.317 178.313 176.000 -0.007 0.000 0.980 164 Q CA 1.625 57.423 55.803 -0.007 0.000 0.840 164 Q CB -0.324 28.410 28.738 -0.007 0.000 0.898 164 Q HN 0.505 nan 8.270 nan 0.000 0.424 165 D N 0.803 121.199 120.400 -0.006 0.000 2.117 165 D HA -0.171 4.472 4.640 0.005 0.000 0.197 165 D C 1.808 178.102 176.300 -0.009 0.000 0.987 165 D CA 0.771 54.767 54.000 -0.007 0.000 0.829 165 D CB -0.026 40.771 40.800 -0.005 0.000 0.961 165 D HN 0.144 nan 8.370 nan 0.000 0.460 166 L N 0.787 122.004 121.223 -0.010 0.000 2.093 166 L HA 0.005 4.348 4.340 0.005 0.000 0.208 166 L C 2.476 179.341 176.870 -0.009 0.000 1.085 166 L CA 1.477 56.311 54.840 -0.011 0.000 0.755 166 L CB -0.591 41.459 42.059 -0.014 0.000 0.904 166 L HN -0.088 nan 8.230 nan 0.000 0.435 167 R N -0.083 120.411 120.500 -0.009 0.000 2.133 167 R HA -0.239 4.104 4.340 0.005 0.000 0.247 167 R C 2.191 178.487 176.300 -0.006 0.000 1.151 167 R CA 2.193 58.288 56.100 -0.008 0.000 0.971 167 R CB -0.147 30.148 30.300 -0.008 0.000 0.866 167 R HN 0.624 nan 8.270 nan 0.000 0.447 168 K N -0.942 119.454 120.400 -0.007 0.000 2.020 168 K HA 0.071 4.394 4.320 0.005 0.000 0.206 168 K C 0.995 177.592 176.600 -0.005 0.000 1.038 168 K CA 0.890 57.173 56.287 -0.006 0.000 0.947 168 K CB 0.192 32.687 32.500 -0.009 0.000 0.744 168 K HN 0.131 nan 8.250 nan 0.000 0.442 183 L N -0.040 121.183 121.223 0.000 0.000 3.147 183 L HA 0.459 4.802 4.340 0.005 0.000 0.166 183 L C -0.430 176.427 176.870 -0.021 0.000 1.146 183 L CA 0.119 54.955 54.840 -0.007 0.000 0.858 183 L CB 1.138 43.194 42.059 -0.004 0.000 1.500 183 L HN -0.113 nan 8.230 nan 0.000 0.547 184 L N 0.955 122.165 121.223 -0.022 0.000 2.493 184 L HA 0.308 4.651 4.340 0.005 0.000 0.265 184 L C -1.595 175.259 176.870 -0.026 0.000 0.954 184 L CA -0.831 53.991 54.840 -0.030 0.000 0.844 184 L CB 2.346 44.387 42.059 -0.031 0.000 1.302 184 L HN 0.229 nan 8.230 nan 0.000 0.405 185 D N 3.123 123.504 120.400 -0.032 0.000 2.529 185 D HA 0.354 4.997 4.640 0.005 0.000 0.273 185 D C -2.058 174.227 176.300 -0.026 0.000 1.197 185 D CA -1.556 52.428 54.000 -0.027 0.000 1.070 185 D CB 0.615 41.396 40.800 -0.032 0.000 1.134 185 D HN 0.191 nan 8.370 nan 0.000 0.590 186 P HA -0.166 nan 4.420 nan 0.000 0.215 186 P C 1.828 179.115 177.300 -0.023 0.000 1.157 186 P CA 0.876 63.964 63.100 -0.020 0.000 0.868 186 P CB 0.144 31.834 31.700 -0.016 0.000 0.788 187 L N -0.088 121.119 121.223 -0.027 0.000 2.093 187 L HA 0.006 4.349 4.340 0.005 0.000 0.208 187 L C 2.545 179.394 176.870 -0.035 0.000 1.085 187 L CA 1.857 56.680 54.840 -0.029 0.000 0.755 187 L CB -1.576 40.465 42.059 -0.030 0.000 0.904 187 L HN -0.091 nan 8.230 nan 0.000 0.435 188 A N 0.087 122.881 122.820 -0.042 0.000 1.865 188 A HA -0.225 4.098 4.320 0.005 0.000 0.217 188 A C 2.264 179.824 177.584 -0.040 0.000 1.191 188 A CA 2.356 54.363 52.037 -0.049 0.000 0.623 188 A CB -0.975 17.993 19.000 -0.054 0.000 0.826 188 A HN 0.504 nan 8.150 nan 0.000 0.444 189 I N -0.459 120.091 120.570 -0.032 0.000 2.226 189 I HA -0.275 3.898 4.170 0.005 0.000 0.245 189 I C 2.560 178.662 176.117 -0.024 0.000 1.100 189 I CA 1.881 63.166 61.300 -0.026 0.000 1.374 189 I CB -0.298 37.690 38.000 -0.021 0.000 1.057 189 I HN 0.416 nan 8.210 nan 0.000 0.413 190 K N 1.298 121.684 120.400 -0.023 0.000 2.032 190 K HA -0.207 4.115 4.320 0.005 0.000 0.209 190 K C 2.177 178.763 176.600 -0.023 0.000 1.048 190 K CA 1.539 57.814 56.287 -0.020 0.000 0.927 190 K CB 0.060 32.548 32.500 -0.019 0.000 0.712 190 K HN 0.147 nan 8.250 nan 0.000 0.441 191 I N 1.688 122.241 120.570 -0.029 0.000 2.163 191 I HA -0.217 3.955 4.170 0.005 0.000 0.240 191 I C 2.573 178.670 176.117 -0.033 0.000 1.081 191 I CA 1.221 62.502 61.300 -0.033 0.000 1.353 191 I CB -1.319 36.655 38.000 -0.043 0.000 1.054 191 I HN 0.186 nan 8.210 nan 0.000 0.407 192 V N -1.339 118.553 119.914 -0.035 0.000 2.720 192 V HA -0.171 3.952 4.120 0.005 0.000 0.256 192 V C 2.045 178.126 176.094 -0.022 0.000 1.082 192 V CA 1.474 63.755 62.300 -0.032 0.000 1.101 192 V CB -0.890 30.914 31.823 -0.033 0.000 0.693 192 V HN 0.402 nan 8.190 nan 0.000 0.479 193 E N 1.228 121.416 120.200 -0.020 0.000 2.086 193 E HA -0.116 4.237 4.350 0.005 0.000 0.190 193 E C 2.465 179.057 176.600 -0.013 0.000 0.975 193 E CA 1.174 57.565 56.400 -0.014 0.000 0.813 193 E CB -0.136 29.556 29.700 -0.014 0.000 0.768 193 E HN 0.804 nan 8.360 nan 0.000 0.457 194 R N 0.149 120.640 120.500 -0.014 0.000 2.148 194 R HA 0.083 4.426 4.340 0.005 0.000 0.223 194 R C 1.556 177.850 176.300 -0.012 0.000 1.088 194 R CA 1.241 57.333 56.100 -0.012 0.000 0.985 194 R CB -0.040 30.253 30.300 -0.013 0.000 0.880 194 R HN -0.132 nan 8.270 nan 0.000 0.451 195 S N 0.424 116.115 115.700 -0.015 0.000 2.557 195 S HA 0.186 4.659 4.470 0.005 0.000 0.223 195 S C -0.526 174.068 174.600 -0.010 0.000 0.969 195 S CA -0.426 57.766 58.200 -0.013 0.000 0.927 195 S CB 0.248 63.436 63.200 -0.020 0.000 0.806 195 S HN 0.303 nan 8.310 nan 0.000 0.489 196 K N 1.390 121.784 120.400 -0.010 0.000 3.689 196 K HA -0.172 4.151 4.320 0.005 0.000 0.276 196 K C -0.863 175.735 176.600 -0.004 0.000 0.932 196 K CA 0.435 56.719 56.287 -0.006 0.000 0.758 196 K CB -1.566 30.933 32.500 -0.002 0.000 1.500 196 K HN 0.440 nan 8.250 nan 0.000 0.448 197 I N 1.093 121.656 120.570 -0.010 0.000 2.359 197 I HA 0.185 4.358 4.170 0.005 0.000 0.294 197 I C 0.761 176.874 176.117 -0.007 0.000 0.987 197 I CA -0.751 60.542 61.300 -0.011 0.000 1.225 197 I CB 1.374 39.358 38.000 -0.027 0.000 1.366 197 I HN 0.217 nan 8.210 nan 0.000 0.466 198 R N 5.691 126.193 120.500 0.003 0.000 2.340 198 R HA 0.475 4.818 4.340 0.005 0.000 0.300 198 R C -1.401 174.896 176.300 -0.006 0.000 1.069 198 R CA -0.316 55.789 56.100 0.007 0.000 0.984 198 R CB 0.906 31.220 30.300 0.024 0.000 1.003 198 R HN 0.452 nan 8.270 nan 0.000 0.459 199 V N 7.189 127.095 119.914 -0.014 0.000 2.384 199 V HA 0.348 4.471 4.120 0.005 0.000 0.287 199 V C 0.071 176.142 176.094 -0.039 0.000 1.020 199 V CA -0.637 61.646 62.300 -0.029 0.000 0.850 199 V CB 1.489 33.292 31.823 -0.034 0.000 0.987 199 V HN 0.708 nan 8.190 nan 0.000 0.436 200 I N 5.376 125.918 120.570 -0.046 0.000 2.330 200 I HA 0.385 4.558 4.170 0.005 0.000 0.289 200 I C -0.384 175.694 176.117 -0.064 0.000 1.001 200 I CA -0.665 60.598 61.300 -0.062 0.000 1.193 200 I CB 1.761 39.726 38.000 -0.058 0.000 1.345 200 I HN 0.282 nan 8.210 nan 0.000 0.461 201 V N 7.859 127.727 119.914 -0.077 0.000 2.407 201 V HA 0.531 4.654 4.120 0.005 0.000 0.278 201 V C 0.131 176.177 176.094 -0.080 0.000 1.037 201 V CA -0.303 61.955 62.300 -0.070 0.000 0.900 201 V CB 1.190 32.970 31.823 -0.071 0.000 0.983 201 V HN 0.824 nan 8.190 nan 0.000 0.459 202 M N 2.798 122.361 119.600 -0.063 0.000 2.813 202 M HA 0.567 5.050 4.480 0.005 0.000 0.270 202 M C -0.890 175.370 176.300 -0.068 0.000 1.267 202 M CA -0.705 54.555 55.300 -0.066 0.000 0.822 202 M CB 1.308 33.874 32.600 -0.057 0.000 1.671 202 M HN 0.240 nan 8.290 nan 0.000 0.468 203 N N 0.836 119.486 118.700 -0.083 0.000 2.458 203 N HA 0.179 4.922 4.740 0.005 0.000 0.270 203 N C -0.091 175.375 175.510 -0.073 0.000 1.102 203 N CA -0.150 52.806 53.050 -0.157 0.000 0.967 203 N CB 0.693 39.097 38.487 -0.138 0.000 1.078 203 N HN 0.860 nan 8.380 nan 0.000 0.471 204 Y N 2.994 123.322 120.300 0.047 0.000 2.639 204 Y HA 0.095 4.648 4.550 0.005 0.000 0.297 204 Y C 1.597 177.553 175.900 0.093 0.000 1.151 204 Y CA 0.535 58.682 58.100 0.077 0.000 1.335 204 Y CB -0.386 38.177 38.460 0.172 0.000 0.994 204 Y HN 0.446 nan 8.280 nan 0.000 0.548 205 R N 0.922 121.545 120.500 0.205 0.000 2.236 205 R HA 0.040 4.383 4.340 0.005 0.000 0.208 205 R C 1.100 177.455 176.300 0.091 0.000 1.036 205 R CA 0.840 57.040 56.100 0.166 0.000 1.001 205 R CB -0.060 30.277 30.300 0.063 0.000 0.896 205 R HN 0.375 nan 8.270 nan 0.000 0.464 206 K N 0.639 121.075 120.400 0.059 0.000 2.410 206 K HA 0.154 4.477 4.320 0.005 0.000 0.200 206 K C 1.319 177.940 176.600 0.033 0.000 1.023 206 K CA -0.134 56.171 56.287 0.031 0.000 1.149 206 K CB 0.362 32.863 32.500 0.002 0.000 0.859 206 K HN 0.081 nan 8.250 nan 0.000 0.514 207 L N 1.359 122.622 121.223 0.067 0.000 2.127 207 L HA -0.239 4.104 4.340 0.005 0.000 0.211 207 L C 1.416 178.300 176.870 0.023 0.000 1.089 207 L CA 1.346 56.212 54.840 0.045 0.000 0.757 207 L CB -0.571 41.533 42.059 0.076 0.000 0.899 207 L HN 0.406 nan 8.230 nan 0.000 0.434 208 N N 0.115 118.835 118.700 0.033 0.000 2.609 208 N HA -0.160 4.583 4.740 0.005 0.000 0.190 208 N C 0.890 176.405 175.510 0.009 0.000 1.157 208 N CA 0.685 53.748 53.050 0.021 0.000 0.918 208 N CB -0.111 38.392 38.487 0.027 0.000 0.978 208 N HN 0.276 nan 8.380 nan 0.000 0.448 209 R N -0.382 120.119 120.500 0.002 0.000 2.668 209 R HA 0.293 4.636 4.340 0.005 0.000 0.435 209 R C 0.634 176.921 176.300 -0.023 0.000 1.059 209 R CA -0.176 55.920 56.100 -0.007 0.000 1.073 209 R CB -0.060 30.238 30.300 -0.003 0.000 1.401 209 R HN 0.212 nan 8.270 nan 0.000 0.590 210 I N 0.795 121.342 120.570 -0.038 0.000 2.286 210 I HA -0.262 3.911 4.170 0.005 0.000 0.248 210 I C 1.523 177.585 176.117 -0.092 0.000 1.115 210 I CA 1.331 62.589 61.300 -0.071 0.000 1.392 210 I CB 0.248 38.189 38.000 -0.098 0.000 1.065 210 I HN 0.198 nan 8.210 nan 0.000 0.418 211 I N 0.788 121.312 120.570 -0.076 0.000 2.252 211 I HA -0.267 3.906 4.170 0.005 0.000 0.245 211 I C 1.947 178.053 176.117 -0.019 0.000 1.102 211 I CA 1.509 62.775 61.300 -0.057 0.000 1.385 211 I CB -1.442 36.551 38.000 -0.013 0.000 1.064 211 I HN 0.294 nan 8.210 nan 0.000 0.414 212 D N 0.479 120.870 120.400 -0.014 0.000 2.312 212 D HA -0.059 4.584 4.640 0.005 0.000 0.211 212 D C 2.265 178.558 176.300 -0.012 0.000 0.964 212 D CA 0.576 54.574 54.000 -0.004 0.000 0.877 212 D CB 0.342 41.141 40.800 -0.002 0.000 0.924 212 D HN 0.219 nan 8.370 nan 0.000 0.515 213 I N 0.636 121.190 120.570 -0.027 0.000 2.233 213 I HA -0.151 4.022 4.170 0.005 0.000 0.243 213 I C 2.446 178.546 176.117 -0.029 0.000 1.093 213 I CA 0.622 61.901 61.300 -0.035 0.000 1.380 213 I CB -0.840 37.130 38.000 -0.049 0.000 1.067 213 I HN 0.034 nan 8.210 nan 0.000 0.413 214 L N 0.483 121.687 121.223 -0.032 0.000 2.191 214 L HA -0.172 4.171 4.340 0.005 0.000 0.212 214 L C 1.850 178.738 176.870 0.031 0.000 1.103 214 L CA 1.238 56.075 54.840 -0.004 0.000 0.769 214 L CB -0.551 41.501 42.059 -0.013 0.000 0.908 214 L HN 0.208 nan 8.230 nan 0.000 0.438 215 K N 0.376 120.793 120.400 0.028 0.000 2.469 215 K HA 0.142 4.465 4.320 0.005 0.000 0.201 215 K C 1.107 177.723 176.600 0.027 0.000 1.028 215 K CA 0.503 56.812 56.287 0.038 0.000 1.170 215 K CB 0.234 32.757 32.500 0.038 0.000 0.874 215 K HN 0.348 nan 8.250 nan 0.000 0.507 216 G N 2.212 111.022 108.800 0.016 0.000 2.269 216 G HA2 -0.309 3.654 3.960 0.005 0.000 0.277 216 G HA3 -0.309 3.654 3.960 0.005 0.000 0.277 216 G C 0.446 175.350 174.900 0.006 0.000 1.008 216 G CA 0.665 45.771 45.100 0.010 0.000 0.774 216 G HN 0.519 nan 8.290 nan 0.000 0.511 217 E N -0.793 119.410 120.200 0.004 0.000 2.474 217 E HA 0.204 4.557 4.350 0.005 0.000 0.194 217 E C 0.957 177.555 176.600 -0.004 0.000 1.041 217 E CA 0.606 57.009 56.400 0.004 0.000 0.874 217 E CB 0.382 30.086 29.700 0.008 0.000 0.914 217 E HN 0.608 nan 8.360 nan 0.000 0.498 218 E N -0.454 119.738 120.200 -0.014 0.000 2.410 218 E HA 0.227 4.580 4.350 0.005 0.000 0.269 218 E C -1.141 175.438 176.600 -0.035 0.000 0.937 218 E CA -0.859 55.529 56.400 -0.020 0.000 0.793 218 E CB 1.642 31.331 29.700 -0.019 0.000 1.314 218 E HN -0.235 nan 8.360 nan 0.000 0.447 219 V N 2.706 122.598 119.914 -0.036 0.000 2.540 219 V HA 0.437 4.560 4.120 0.005 0.000 0.297 219 V C 0.088 176.137 176.094 -0.075 0.000 1.024 219 V CA 1.145 63.413 62.300 -0.054 0.000 1.105 219 V CB -0.177 31.622 31.823 -0.040 0.000 0.938 219 V HN 0.724 nan 8.190 nan 0.000 0.482 220 S N 3.490 119.125 115.700 -0.109 0.000 2.645 220 S HA 0.484 4.957 4.470 0.005 0.000 0.268 220 S C -1.056 173.434 174.600 -0.183 0.000 1.110 220 S CA -0.858 57.264 58.200 -0.131 0.000 0.823 220 S CB 1.665 64.799 63.200 -0.110 0.000 1.091 220 S HN 0.535 nan 8.310 nan 0.000 0.466 221 S N 0.792 116.379 115.700 -0.188 0.000 2.498 221 S HA 0.618 5.091 4.470 0.005 0.000 0.317 221 S C -0.681 173.798 174.600 -0.201 0.000 1.090 221 S CA -0.650 57.419 58.200 -0.218 0.000 1.089 221 S CB 0.551 63.632 63.200 -0.200 0.000 0.997 221 S HN 0.608 nan 8.310 nan 0.000 0.470 222 I N 3.902 124.301 120.570 -0.284 0.000 2.339 222 I HA 0.400 4.573 4.170 0.005 0.000 0.290 222 I C -0.625 175.447 176.117 -0.074 0.000 0.994 222 I CA -0.497 60.684 61.300 -0.197 0.000 1.191 222 I CB 1.006 38.842 38.000 -0.273 0.000 1.343 222 I HN 0.467 nan 8.210 nan 0.000 0.458 223 I N 6.296 126.847 120.570 -0.032 0.000 2.312 223 I HA 0.249 4.422 4.170 0.005 0.000 0.290 223 I C 0.038 176.168 176.117 0.022 0.000 1.008 223 I CA -0.636 60.663 61.300 -0.001 0.000 1.226 223 I CB 0.870 38.858 38.000 -0.020 0.000 1.371 223 I HN 0.450 nan 8.210 nan 0.000 0.468 224 E N 8.198 128.424 120.200 0.044 0.000 2.216 224 E HA 0.338 4.691 4.350 0.005 0.000 0.279 224 E C -2.353 174.255 176.600 0.013 0.000 0.997 224 E CA -1.889 54.532 56.400 0.035 0.000 0.817 224 E CB 1.308 31.033 29.700 0.042 0.000 1.096 224 E HN 0.301 nan 8.360 nan 0.000 0.393 225 P HA 0.081 nan 4.420 nan 0.000 0.276 225 P C -0.243 177.056 177.300 -0.002 0.000 1.230 225 P CA -0.173 62.926 63.100 -0.002 0.000 0.776 225 P CB 1.059 32.757 31.700 -0.004 0.000 0.888 226 V N 0.000 119.911 119.914 -0.005 0.000 2.409 226 V HA 0.000 4.123 4.120 0.005 0.000 0.244 226 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 226 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556