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 3hki_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGWDAEKG IAPWQVMLFR SPQELLcGAS LISDRWVLTA AHcITENDLL DATA SEQUENCE VRIGKHSRTR YRNVEKISML EKIYVHPRYN WENLDRDIAL LKLKKPVPFS DATA SEQUENCE DYIHPVCLPD KQTLLRAGYK GRVTGWGNLR ETWEIQPSVL QVVNLPIVER DATA SEQUENCE PVcKASTRIR ITDNMFcAFK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSA DATA SEQUENCE GAXGcRKGKY GFYTHVFRLK RWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.108 176.117 -0.016 0.000 1.063 16 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 16 I CB 0.000 37.937 38.000 -0.104 0.000 1.214 17 V N 2.240 122.162 119.914 0.013 0.000 2.370 17 V HA 0.712 4.828 4.120 -0.007 0.000 0.283 17 V C 0.334 176.451 176.094 0.038 0.000 1.023 17 V CA -0.333 61.981 62.300 0.024 0.000 0.857 17 V CB 1.540 33.384 31.823 0.036 0.000 0.985 17 V HN 0.829 nan 8.190 nan 0.000 0.443 18 E N 2.085 122.310 120.200 0.041 0.000 2.305 18 E HA -0.134 4.211 4.350 -0.007 0.000 0.242 18 E C 0.302 176.967 176.600 0.107 0.000 1.143 18 E CA 1.040 57.485 56.400 0.076 0.000 0.716 18 E CB -1.351 28.388 29.700 0.065 0.000 1.255 18 E HN 1.347 nan 8.360 nan 0.000 0.391 19 G N -0.529 108.299 108.800 0.046 0.000 3.222 19 G HA2 0.791 4.746 3.960 -0.007 0.000 0.263 19 G HA3 0.791 4.746 3.960 -0.007 0.000 0.263 19 G C -1.028 173.916 174.900 0.073 0.000 1.312 19 G CA -0.175 44.833 45.100 -0.153 0.000 0.934 19 G HN 0.190 nan 8.290 nan 0.000 0.577 20 W N -1.441 119.859 121.300 0.001 0.000 3.075 20 W HA 0.623 5.278 4.660 -0.008 0.000 0.334 20 W C -1.523 174.990 176.519 -0.010 0.000 1.243 20 W CA -1.283 56.061 57.345 -0.001 0.000 1.170 20 W CB 0.420 29.884 29.460 0.007 0.000 1.452 20 W HN 0.356 nan 8.180 nan 0.000 0.572 21 D N 1.861 122.379 120.400 0.196 0.000 2.520 21 D HA 0.317 4.953 4.640 -0.007 0.000 0.243 21 D C 0.586 176.987 176.300 0.168 0.000 1.160 21 D CA 0.909 54.982 54.000 0.122 0.000 0.877 21 D CB 0.700 41.595 40.800 0.158 0.000 1.150 21 D HN 0.702 nan 8.370 nan 0.000 0.494 22 A N 3.214 126.073 122.820 0.066 0.000 2.425 22 A HA 0.206 4.522 4.320 -0.007 0.000 0.242 22 A C 0.495 178.193 177.584 0.189 0.000 1.077 22 A CA -0.271 51.813 52.037 0.078 0.000 0.781 22 A CB 0.307 19.286 19.000 -0.034 0.000 1.020 22 A HN 0.537 nan 8.150 nan 0.000 0.494 23 E N 0.728 120.980 120.200 0.086 0.000 2.313 23 E HA 0.254 4.600 4.350 -0.007 0.000 0.272 23 E C -0.402 176.138 176.600 -0.100 0.000 1.038 23 E CA -0.408 55.998 56.400 0.009 0.000 0.863 23 E CB 0.807 30.517 29.700 0.017 0.000 1.060 23 E HN 0.514 nan 8.360 nan 0.000 0.402 24 K N 1.167 121.436 120.400 -0.218 0.000 2.491 24 K HA 0.023 4.338 4.320 -0.007 0.000 0.279 24 K C 0.741 177.305 176.600 -0.059 0.000 1.026 24 K CA 1.031 57.194 56.287 -0.206 0.000 1.070 24 K CB 0.150 32.569 32.500 -0.135 0.000 0.887 24 K HN 0.855 nan 8.250 nan 0.000 0.481 25 G N 3.261 112.050 108.800 -0.018 0.000 2.153 25 G HA2 -0.287 3.668 3.960 -0.007 0.000 0.252 25 G HA3 -0.287 3.668 3.960 -0.007 0.000 0.252 25 G C 0.608 175.355 174.900 -0.255 0.000 0.994 25 G CA 0.318 45.336 45.100 -0.136 0.000 0.698 25 G HN 0.746 nan 8.290 nan 0.000 0.521 26 I N -0.111 120.319 120.570 -0.233 0.000 2.676 26 I HA 0.367 4.532 4.170 -0.007 0.000 0.259 26 I C 1.564 177.349 176.117 -0.552 0.000 1.194 26 I CA 1.461 62.591 61.300 -0.282 0.000 1.473 26 I CB 0.009 37.914 38.000 -0.158 0.000 1.096 26 I HN 0.515 nan 8.210 nan 0.000 0.443 27 A N 1.177 123.592 122.820 -0.675 0.000 3.266 27 A HA 0.405 4.721 4.320 -0.007 0.000 0.310 27 A C -1.721 175.129 177.584 -1.224 0.000 1.066 27 A CA -0.762 50.554 52.037 -1.202 0.000 0.839 27 A CB -0.177 18.379 19.000 -0.740 0.000 1.192 27 A HN 0.100 nan 8.150 nan 0.000 0.496 28 P HA -0.154 nan 4.420 nan 0.000 0.226 28 P C 0.554 177.622 177.300 -0.386 0.000 1.146 28 P CA 1.139 63.886 63.100 -0.590 0.000 0.773 28 P CB -0.239 31.216 31.700 -0.409 0.000 0.772 29 W N -1.048 120.230 121.300 -0.036 0.000 3.278 29 W HA 0.454 5.109 4.660 -0.007 0.000 0.308 29 W C 0.540 177.079 176.519 0.034 0.000 1.253 29 W CA -0.777 56.566 57.345 -0.003 0.000 1.759 29 W CB -1.365 28.082 29.460 -0.022 0.000 1.093 29 W HN -0.168 nan 8.180 nan 0.000 0.648 30 Q N 2.306 122.060 119.800 -0.076 0.000 2.311 30 Q HA 0.328 4.663 4.340 -0.007 0.000 0.272 30 Q C -0.728 175.392 176.000 0.199 0.000 1.012 30 Q CA 0.172 56.013 55.803 0.063 0.000 0.891 30 Q CB 0.972 29.641 28.738 -0.116 0.000 1.201 30 Q HN 0.131 nan 8.270 nan 0.000 0.391 31 V N 5.259 125.331 119.914 0.263 0.000 2.769 31 V HA 0.466 4.582 4.120 -0.007 0.000 0.312 31 V C -0.368 175.931 176.094 0.340 0.000 1.061 31 V CA -0.932 61.530 62.300 0.269 0.000 0.931 31 V CB 1.999 33.945 31.823 0.206 0.000 1.010 31 V HN 0.929 nan 8.190 nan 0.000 0.433 32 M N 4.134 123.879 119.600 0.241 0.000 2.149 32 M HA 0.545 5.021 4.480 -0.007 0.000 0.342 32 M C -1.366 175.009 176.300 0.125 0.000 1.068 32 M CA -0.846 54.540 55.300 0.145 0.000 0.991 32 M CB 1.209 33.702 32.600 -0.179 0.000 1.596 32 M HN 0.616 nan 8.290 nan 0.000 0.439 33 L N 6.506 127.808 121.223 0.131 0.000 2.278 33 L HA 0.462 4.798 4.340 -0.007 0.000 0.287 33 L C -1.890 175.052 176.870 0.119 0.000 1.072 33 L CA 0.339 55.243 54.840 0.106 0.000 0.819 33 L CB 0.444 42.544 42.059 0.068 0.000 1.176 33 L HN 0.651 nan 8.230 nan 0.000 0.435 34 F N 5.307 125.228 119.950 -0.049 0.000 2.482 34 F HA 0.542 5.065 4.527 -0.008 0.000 0.331 34 F C 0.554 176.319 175.800 -0.057 0.000 1.115 34 F CA -0.559 57.400 58.000 -0.070 0.000 0.955 34 F CB 1.057 40.001 39.000 -0.094 0.000 1.136 34 F HN 0.600 nan 8.300 nan 0.000 0.452 35 R N 1.580 121.904 120.500 -0.294 0.000 2.879 35 R HA 0.327 4.663 4.340 -0.007 0.000 0.219 35 R C -0.226 176.056 176.300 -0.029 0.000 1.167 35 R CA 0.073 56.075 56.100 -0.162 0.000 1.062 35 R CB 0.412 30.565 30.300 -0.244 0.000 1.093 35 R HN 0.726 nan 8.270 nan 0.000 0.510 36 S N 1.639 117.339 115.700 -0.000 0.000 2.465 36 S HA 0.229 4.695 4.470 -0.007 0.000 0.280 36 S C -2.204 172.372 174.600 -0.041 0.000 1.232 36 S CA -1.332 56.859 58.200 -0.016 0.000 1.066 36 S CB 0.630 63.828 63.200 -0.005 0.000 0.929 36 S HN 0.359 nan 8.310 nan 0.000 0.494 37 P HA 0.124 nan 4.420 nan 0.000 0.267 37 P C -0.402 176.831 177.300 -0.111 0.000 1.209 37 P CA -0.164 62.897 63.100 -0.064 0.000 0.763 37 P CB 0.233 31.890 31.700 -0.071 0.000 0.816 38 Q N 2.233 121.997 119.800 -0.059 0.000 2.262 38 Q HA 0.019 4.355 4.340 -0.007 0.000 0.298 38 Q C 0.117 175.867 176.000 -0.416 0.000 1.083 38 Q CA 1.085 56.837 55.803 -0.084 0.000 0.962 38 Q CB 0.282 29.158 28.738 0.229 0.000 1.104 38 Q HN 0.475 nan 8.270 nan 0.000 0.376 39 E N 2.611 122.214 120.200 -0.995 0.000 2.363 39 E HA 0.209 4.555 4.350 -0.007 0.000 0.281 39 E C -1.887 174.131 176.600 -0.969 0.000 0.953 39 E CA -0.853 55.096 56.400 -0.751 0.000 0.778 39 E CB 1.198 30.665 29.700 -0.388 0.000 1.220 39 E HN 0.357 nan 8.360 nan 0.000 0.431 40 L N 5.521 126.410 121.223 -0.556 0.000 2.313 40 L HA 0.281 4.616 4.340 -0.007 0.000 0.282 40 L C -0.371 176.383 176.870 -0.195 0.000 1.092 40 L CA 0.518 55.164 54.840 -0.324 0.000 0.831 40 L CB 0.526 42.495 42.059 -0.150 0.000 1.159 40 L HN 0.829 nan 8.230 nan 0.000 0.442 41 L N 3.729 124.871 121.223 -0.135 0.000 2.349 41 L HA 0.264 4.600 4.340 -0.007 0.000 0.200 41 L C 0.387 177.253 176.870 -0.006 0.000 1.064 41 L CA 0.257 55.053 54.840 -0.072 0.000 0.821 41 L CB 0.159 42.173 42.059 -0.074 0.000 1.027 41 L HN 0.603 nan 8.230 nan 0.000 0.476 42 c N -1.838 116.781 118.600 0.030 0.000 3.284 42 c HA 0.625 5.190 4.570 -0.007 0.000 0.348 42 c C 0.357 174.530 174.090 0.138 0.000 1.448 42 c CA -1.022 55.348 56.329 0.068 0.000 1.223 42 c CB 1.012 43.528 42.510 0.011 0.000 1.588 42 c HN 0.418 nan 8.230 nan 0.000 0.451 43 G N -0.005 108.891 108.800 0.159 0.000 2.535 43 G HA2 0.862 4.817 3.960 -0.007 0.000 0.303 43 G HA3 0.862 4.817 3.960 -0.007 0.000 0.303 43 G C -0.693 174.311 174.900 0.173 0.000 1.237 43 G CA 0.413 45.646 45.100 0.222 0.000 0.986 43 G HN 1.701 nan 8.290 nan 0.000 0.494 44 A N -1.002 121.937 122.820 0.200 0.000 2.515 44 A HA 0.779 5.095 4.320 -0.007 0.000 0.292 44 A C -0.460 177.253 177.584 0.215 0.000 1.065 44 A CA 0.115 52.261 52.037 0.181 0.000 0.641 44 A CB 0.877 19.973 19.000 0.160 0.000 1.306 44 A HN 2.051 nan 8.150 nan 0.000 0.441 45 S N -0.428 115.402 115.700 0.217 0.000 2.548 45 S HA 0.690 5.155 4.470 -0.007 0.000 0.286 45 S C -1.106 173.638 174.600 0.240 0.000 1.098 45 S CA -0.596 57.757 58.200 0.255 0.000 0.930 45 S CB 1.501 64.844 63.200 0.238 0.000 1.070 45 S HN 1.802 nan 8.310 nan 0.000 0.480 46 L N 3.684 125.068 121.223 0.269 0.000 2.283 46 L HA 0.495 4.831 4.340 -0.007 0.000 0.287 46 L C 0.698 177.694 176.870 0.209 0.000 1.073 46 L CA -0.411 54.573 54.840 0.240 0.000 0.822 46 L CB 0.244 42.444 42.059 0.235 0.000 1.186 46 L HN 0.864 nan 8.230 nan 0.000 0.436 47 I N 1.052 121.745 120.570 0.204 0.000 3.941 47 I HA 0.324 4.490 4.170 -0.007 0.000 0.321 47 I C 0.379 176.593 176.117 0.162 0.000 1.284 47 I CA 0.314 61.704 61.300 0.149 0.000 1.226 47 I CB -0.111 37.971 38.000 0.136 0.000 1.045 47 I HN 0.623 nan 8.210 nan 0.000 0.420 48 S N 0.747 116.594 115.700 0.246 0.000 2.661 48 S HA 0.187 4.652 4.470 -0.007 0.000 0.268 48 S C -0.287 174.545 174.600 0.387 0.000 1.162 48 S CA -0.071 58.316 58.200 0.312 0.000 0.817 48 S CB 1.129 64.515 63.200 0.310 0.000 1.141 48 S HN 0.253 nan 8.310 nan 0.000 0.477 49 D N -0.404 120.225 120.400 0.381 0.000 2.352 49 D HA 0.113 4.748 4.640 -0.007 0.000 0.232 49 D C 0.985 177.330 176.300 0.073 0.000 1.055 49 D CA 0.236 54.352 54.000 0.192 0.000 0.891 49 D CB -0.221 40.435 40.800 -0.240 0.000 0.897 49 D HN 0.553 nan 8.370 nan 0.000 0.529 50 R N -2.039 118.514 120.500 0.087 0.000 2.556 50 R HA 0.239 4.575 4.340 -0.007 0.000 0.276 50 R C -0.619 175.522 176.300 -0.265 0.000 0.931 50 R CA -0.322 55.708 56.100 -0.117 0.000 1.061 50 R CB 0.608 30.788 30.300 -0.200 0.000 1.432 50 R HN 0.048 nan 8.270 nan 0.000 0.547 51 W N 0.362 121.723 121.300 0.100 0.000 2.785 51 W HA 0.571 5.227 4.660 -0.007 0.000 0.333 51 W C -0.783 175.802 176.519 0.110 0.000 1.062 51 W CA -0.725 56.679 57.345 0.098 0.000 1.233 51 W CB 1.838 31.346 29.460 0.079 0.000 1.413 51 W HN -0.365 nan 8.180 nan 0.000 0.489 52 V N 4.258 124.390 119.914 0.363 0.000 2.656 52 V HA 0.442 4.558 4.120 -0.007 0.000 0.307 52 V C -0.973 175.286 176.094 0.275 0.000 1.051 52 V CA -0.997 61.464 62.300 0.268 0.000 0.893 52 V CB 1.822 33.759 31.823 0.190 0.000 0.999 52 V HN 0.278 nan 8.190 nan 0.000 0.426 53 L N 3.625 124.989 121.223 0.234 0.000 2.322 53 L HA 0.875 5.211 4.340 -0.007 0.000 0.279 53 L C 0.156 177.133 176.870 0.178 0.000 1.036 53 L CA 0.862 55.833 54.840 0.218 0.000 0.807 53 L CB 1.759 43.941 42.059 0.204 0.000 1.226 53 L HN 0.910 nan 8.230 nan 0.000 0.433 54 T N 1.926 116.569 114.554 0.148 0.000 2.665 54 T HA 0.799 5.145 4.350 -0.007 0.000 0.303 54 T C -1.502 173.214 174.700 0.027 0.000 1.334 54 T CA -0.025 62.126 62.100 0.085 0.000 1.011 54 T CB 1.081 69.984 68.868 0.058 0.000 1.573 54 T HN 0.757 nan 8.240 nan 0.000 0.492 55 A N 0.645 123.419 122.820 -0.077 0.000 2.310 55 A HA 0.742 5.058 4.320 -0.007 0.000 0.299 55 A C 1.500 178.902 177.584 -0.304 0.000 1.147 55 A CA 0.264 52.187 52.037 -0.190 0.000 0.818 55 A CB 0.367 19.170 19.000 -0.328 0.000 1.096 55 A HN 1.262 nan 8.150 nan 0.000 0.495 56 A N 1.255 123.857 122.820 -0.363 0.000 1.933 56 A HA -0.175 4.141 4.320 -0.007 0.000 0.218 56 A C 1.776 179.004 177.584 -0.594 0.000 1.175 56 A CA 1.830 53.511 52.037 -0.593 0.000 0.628 56 A CB -1.014 17.325 19.000 -1.102 0.000 0.814 56 A HN 1.095 nan 8.150 nan 0.000 0.444 57 H N -2.116 116.734 119.070 -0.367 0.000 2.559 57 H HA -0.017 4.535 4.556 -0.007 0.000 0.273 57 H C 1.539 176.844 175.328 -0.040 0.000 1.000 57 H CA 1.205 57.219 56.048 -0.057 0.000 1.195 57 H CB -0.645 29.186 29.762 0.115 0.000 1.368 57 H HN 0.411 nan 8.280 nan 0.000 0.592 58 c N 1.231 119.547 118.600 -0.473 0.000 2.539 58 c HA 0.310 4.876 4.570 -0.007 0.000 0.268 58 c C 1.409 175.422 174.090 -0.128 0.000 1.395 58 c CA -0.174 55.995 56.329 -0.267 0.000 1.757 58 c CB -0.725 41.629 42.510 -0.259 0.000 1.851 58 c HN 0.415 nan 8.230 nan 0.000 0.545 59 I N -0.122 120.370 120.570 -0.129 0.000 3.023 59 I HA 0.320 4.485 4.170 -0.007 0.000 0.312 59 I C 0.585 176.671 176.117 -0.052 0.000 1.056 59 I CA -0.113 61.140 61.300 -0.079 0.000 1.033 59 I CB 1.911 39.865 38.000 -0.077 0.000 1.233 59 I HN 0.036 nan 8.210 nan 0.000 0.462 60 T N -0.601 113.934 114.554 -0.032 0.000 2.912 60 T HA 0.220 4.566 4.350 -0.007 0.000 0.280 60 T C 0.729 175.404 174.700 -0.042 0.000 0.989 60 T CA -0.473 61.605 62.100 -0.036 0.000 0.995 60 T CB 1.317 70.169 68.868 -0.026 0.000 1.077 60 T HN 0.591 nan 8.240 nan 0.000 0.531 61 E N 1.161 121.328 120.200 -0.055 0.000 2.273 61 E HA -0.147 4.198 4.350 -0.007 0.000 0.198 61 E C 1.642 178.220 176.600 -0.037 0.000 1.002 61 E CA 1.707 58.072 56.400 -0.057 0.000 0.828 61 E CB -0.662 28.994 29.700 -0.074 0.000 0.747 61 E HN 0.768 nan 8.360 nan 0.000 0.491 62 N N 0.401 119.083 118.700 -0.029 0.000 2.354 62 N HA -0.071 4.664 4.740 -0.007 0.000 0.179 62 N C 0.738 176.239 175.510 -0.015 0.000 1.021 62 N CA 1.006 54.044 53.050 -0.021 0.000 0.887 62 N CB 0.184 38.660 38.487 -0.018 0.000 0.974 62 N HN 0.137 nan 8.380 nan 0.000 0.437 63 D N 0.237 120.627 120.400 -0.017 0.000 2.347 63 D HA 0.048 4.683 4.640 -0.007 0.000 0.213 63 D C 0.458 176.757 176.300 -0.002 0.000 0.985 63 D CA 0.586 54.578 54.000 -0.013 0.000 0.879 63 D CB 0.553 41.340 40.800 -0.022 0.000 0.919 63 D HN 0.267 nan 8.370 nan 0.000 0.526 64 L N 0.211 121.434 121.223 0.000 0.000 2.286 64 L HA 0.647 4.982 4.340 -0.007 0.000 0.265 64 L C -0.320 176.570 176.870 0.033 0.000 1.012 64 L CA -1.048 53.804 54.840 0.021 0.000 0.818 64 L CB 2.381 44.445 42.059 0.007 0.000 1.337 64 L HN -0.145 nan 8.230 nan 0.000 0.438 65 L N 0.786 122.048 121.223 0.066 0.000 2.622 65 L HA 0.782 5.118 4.340 -0.007 0.000 0.258 65 L C -1.669 175.241 176.870 0.066 0.000 0.996 65 L CA -0.704 54.166 54.840 0.049 0.000 0.858 65 L CB 2.467 44.555 42.059 0.048 0.000 1.449 65 L HN 0.460 nan 8.230 nan 0.000 0.411 66 V N 0.200 120.133 119.914 0.032 0.000 2.823 66 V HA 0.721 4.837 4.120 -0.007 0.000 0.312 66 V C -0.926 175.172 176.094 0.007 0.000 1.072 66 V CA -0.710 61.619 62.300 0.047 0.000 0.937 66 V CB 1.946 33.808 31.823 0.064 0.000 1.013 66 V HN 0.899 nan 8.190 nan 0.000 0.430 67 R N 3.469 123.970 120.500 0.003 0.000 2.480 67 R HA 0.782 5.117 4.340 -0.007 0.000 0.306 67 R C -1.275 175.052 176.300 0.044 0.000 0.958 67 R CA -0.552 55.528 56.100 -0.033 0.000 0.861 67 R CB 2.202 32.413 30.300 -0.147 0.000 1.171 67 R HN 0.782 nan 8.270 nan 0.000 0.445 68 I N 0.620 121.230 120.570 0.067 0.000 2.530 68 I HA 0.434 4.600 4.170 -0.007 0.000 0.297 68 I C 0.915 177.103 176.117 0.120 0.000 1.011 68 I CA -0.515 60.855 61.300 0.117 0.000 1.107 68 I CB 2.153 40.228 38.000 0.124 0.000 1.285 68 I HN 0.889 nan 8.210 nan 0.000 0.436 69 G N 3.387 112.276 108.800 0.147 0.000 2.149 69 G HA2 -0.213 3.742 3.960 -0.007 0.000 0.235 69 G HA3 -0.213 3.742 3.960 -0.007 0.000 0.235 69 G C 0.008 174.988 174.900 0.133 0.000 1.018 69 G CA -0.360 44.830 45.100 0.151 0.000 0.728 69 G HN 0.583 nan 8.290 nan 0.000 0.508 70 K N -1.362 119.164 120.400 0.210 0.000 2.087 70 K HA 0.599 4.914 4.320 -0.007 0.000 0.255 70 K C 0.778 177.629 176.600 0.419 0.000 0.988 70 K CA -0.465 55.975 56.287 0.255 0.000 0.915 70 K CB 1.189 33.810 32.500 0.202 0.000 1.043 70 K HN 0.321 nan 8.250 nan 0.000 0.457 71 H N -0.336 118.874 119.070 0.233 0.000 2.027 71 H HA 0.107 4.659 4.556 -0.007 0.000 0.209 71 H C 0.079 175.612 175.328 0.342 0.000 0.903 71 H CA 0.321 56.507 56.048 0.230 0.000 1.078 71 H CB 0.141 29.946 29.762 0.073 0.000 1.248 71 H HN 0.479 nan 8.280 nan 0.000 0.432 72 S N 0.789 116.564 115.700 0.125 0.000 2.549 72 S HA 0.034 4.500 4.470 -0.007 0.000 0.283 72 S C 1.480 176.101 174.600 0.035 0.000 1.320 72 S CA -0.086 58.144 58.200 0.049 0.000 1.058 72 S CB 0.797 64.022 63.200 0.042 0.000 0.882 72 S HN 0.560 nan 8.310 nan 0.000 0.498 73 R N 2.065 122.565 120.500 0.001 0.000 2.092 73 R HA -0.059 4.277 4.340 -0.007 0.000 0.231 73 R C 1.927 178.100 176.300 -0.212 0.000 1.119 73 R CA 2.035 57.971 56.100 -0.275 0.000 0.970 73 R CB -0.527 29.706 30.300 -0.113 0.000 0.864 73 R HN 0.869 nan 8.270 nan 0.000 0.440 74 T N -2.180 112.324 114.554 -0.083 0.000 2.969 74 T HA 0.278 4.624 4.350 -0.007 0.000 0.250 74 T C 0.723 175.409 174.700 -0.023 0.000 1.021 74 T CA -0.593 61.480 62.100 -0.046 0.000 1.003 74 T CB 0.168 69.027 68.868 -0.015 0.000 1.040 74 T HN -0.061 nan 8.240 nan 0.000 0.492 75 R N 0.943 121.438 120.500 -0.008 0.000 2.679 75 R HA 0.374 4.710 4.340 -0.007 0.000 0.269 75 R C -0.033 176.305 176.300 0.063 0.000 1.076 75 R CA -0.517 55.597 56.100 0.025 0.000 1.160 75 R CB 0.385 30.695 30.300 0.018 0.000 1.054 75 R HN 0.539 nan 8.270 nan 0.000 0.507 76 Y N 0.608 120.862 120.300 -0.077 0.000 2.540 76 Y HA 0.414 4.960 4.550 -0.007 0.000 0.371 76 Y C -0.039 175.816 175.900 -0.076 0.000 1.337 76 Y CA -0.841 57.203 58.100 -0.093 0.000 1.590 76 Y CB 1.150 39.558 38.460 -0.085 0.000 1.676 76 Y HN 0.372 nan 8.280 nan 0.000 0.614 77 R N 1.192 121.285 120.500 -0.678 0.000 2.736 77 R HA 0.110 4.445 4.340 -0.007 0.000 0.250 77 R C -0.896 175.208 176.300 -0.326 0.000 1.098 77 R CA -0.431 55.266 56.100 -0.672 0.000 0.978 77 R CB 1.143 31.066 30.300 -0.630 0.000 1.263 77 R HN 0.926 nan 8.270 nan 0.000 0.460 78 N N -0.744 117.819 118.700 -0.228 0.000 2.955 78 N HA -0.194 4.542 4.740 -0.007 0.000 0.230 78 N C 0.566 176.012 175.510 -0.108 0.000 0.891 78 N CA 1.627 54.603 53.050 -0.123 0.000 1.002 78 N CB -0.905 37.519 38.487 -0.105 0.000 1.063 78 N HN 0.330 nan 8.380 nan 0.000 0.601 79 V N 0.607 120.421 119.914 -0.166 0.000 2.840 79 V HA 0.034 4.150 4.120 -0.007 0.000 0.234 79 V C 1.223 177.260 176.094 -0.095 0.000 1.159 79 V CA 1.162 63.346 62.300 -0.193 0.000 1.194 79 V CB 0.099 31.684 31.823 -0.396 0.000 0.971 79 V HN 0.411 nan 8.190 nan 0.000 0.494 80 E N 1.200 121.351 120.200 -0.083 0.000 2.342 80 E HA 0.422 4.768 4.350 -0.007 0.000 0.257 80 E C -0.947 175.671 176.600 0.030 0.000 1.150 80 E CA -0.599 55.800 56.400 -0.001 0.000 0.926 80 E CB 0.964 30.670 29.700 0.010 0.000 1.074 80 E HN 0.055 nan 8.360 nan 0.000 0.449 81 K N 0.831 121.261 120.400 0.050 0.000 2.427 81 K HA 0.432 4.748 4.320 -0.007 0.000 0.252 81 K C -1.449 175.167 176.600 0.028 0.000 0.931 81 K CA -0.658 55.658 56.287 0.049 0.000 0.793 81 K CB 1.688 34.225 32.500 0.061 0.000 1.211 81 K HN 0.432 nan 8.250 nan 0.000 0.426 82 I N 1.181 121.756 120.570 0.009 0.000 2.412 82 I HA 0.469 4.635 4.170 -0.007 0.000 0.296 82 I C -0.508 175.596 176.117 -0.022 0.000 0.987 82 I CA -0.029 61.252 61.300 -0.032 0.000 1.180 82 I CB 1.993 39.946 38.000 -0.078 0.000 1.340 82 I HN 0.410 nan 8.210 nan 0.000 0.455 83 S N 5.647 121.335 115.700 -0.021 0.000 2.536 83 S HA 0.648 5.113 4.470 -0.007 0.000 0.287 83 S C -0.467 174.117 174.600 -0.026 0.000 1.101 83 S CA -0.678 57.510 58.200 -0.020 0.000 0.950 83 S CB 1.739 64.934 63.200 -0.008 0.000 1.056 83 S HN 0.414 nan 8.310 nan 0.000 0.481 84 M N 2.115 121.695 119.600 -0.034 0.000 2.197 84 M HA 0.494 4.970 4.480 -0.007 0.000 0.305 84 M C -1.057 175.216 176.300 -0.045 0.000 1.162 84 M CA -0.223 55.056 55.300 -0.035 0.000 1.099 84 M CB 0.324 32.902 32.600 -0.037 0.000 1.430 84 M HN 0.535 nan 8.290 nan 0.000 0.481 85 L N 1.285 122.480 121.223 -0.047 0.000 2.313 85 L HA 0.333 4.669 4.340 -0.007 0.000 0.283 85 L C 0.831 177.653 176.870 -0.079 0.000 1.013 85 L CA -0.325 54.474 54.840 -0.068 0.000 0.816 85 L CB 1.544 43.569 42.059 -0.058 0.000 1.236 85 L HN 0.807 nan 8.230 nan 0.000 0.419 86 E N 2.509 122.646 120.200 -0.105 0.000 2.051 86 E HA -0.058 4.287 4.350 -0.007 0.000 0.189 86 E C 0.064 176.609 176.600 -0.091 0.000 0.979 86 E CA 1.117 57.464 56.400 -0.087 0.000 0.803 86 E CB 0.557 30.198 29.700 -0.099 0.000 0.761 86 E HN 0.416 nan 8.360 nan 0.000 0.451 87 K N -0.591 119.716 120.400 -0.155 0.000 2.568 87 K HA 0.462 4.777 4.320 -0.007 0.000 0.273 87 K C -1.858 174.485 176.600 -0.428 0.000 0.951 87 K CA -0.449 55.669 56.287 -0.282 0.000 0.854 87 K CB 1.516 33.848 32.500 -0.281 0.000 1.424 87 K HN 0.029 nan 8.250 nan 0.000 0.427 88 I N 3.362 123.619 120.570 -0.523 0.000 2.406 88 I HA 0.386 4.551 4.170 -0.007 0.000 0.290 88 I C -1.084 174.708 176.117 -0.541 0.000 0.999 88 I CA -0.806 60.266 61.300 -0.379 0.000 1.124 88 I CB 1.313 39.218 38.000 -0.159 0.000 1.289 88 I HN 0.514 nan 8.210 nan 0.000 0.441 89 Y N 5.315 125.695 120.300 0.135 0.000 2.376 89 Y HA 0.458 5.003 4.550 -0.007 0.000 0.326 89 Y C -0.224 175.857 175.900 0.301 0.000 0.970 89 Y CA -1.037 57.148 58.100 0.141 0.000 1.248 89 Y CB 1.571 40.048 38.460 0.028 0.000 1.117 89 Y HN 0.155 nan 8.280 nan 0.000 0.476 90 V N 3.596 123.702 119.914 0.320 0.000 2.432 90 V HA 0.072 4.187 4.120 -0.007 0.000 0.275 90 V C 0.450 176.686 176.094 0.236 0.000 1.043 90 V CA -0.865 61.567 62.300 0.220 0.000 0.925 90 V CB 0.521 32.417 31.823 0.123 0.000 0.985 90 V HN 0.688 nan 8.190 nan 0.000 0.466 91 H N 8.992 127.941 119.070 -0.202 0.000 3.167 91 H HA -0.015 4.537 4.556 -0.008 0.000 0.306 91 H C -1.409 173.865 175.328 -0.091 0.000 0.965 91 H CA -0.987 54.728 56.048 -0.555 0.000 1.408 91 H CB 1.384 30.574 29.762 -0.954 0.000 1.406 91 H HN 0.421 nan 8.280 nan 0.000 0.576 92 P HA -0.101 nan 4.420 nan 0.000 0.225 92 P C 0.940 178.414 177.300 0.290 0.000 1.148 92 P CA 0.823 64.060 63.100 0.229 0.000 0.779 92 P CB 0.461 32.246 31.700 0.143 0.000 0.780 93 R N -1.344 119.457 120.500 0.502 0.000 2.393 93 R HA 0.105 4.440 4.340 -0.007 0.000 0.244 93 R C 0.408 176.685 176.300 -0.038 0.000 0.920 93 R CA -0.929 55.232 56.100 0.102 0.000 1.076 93 R CB -1.467 28.816 30.300 -0.029 0.000 1.119 93 R HN 0.237 nan 8.270 nan 0.000 0.524 94 Y N 2.608 122.863 120.300 -0.075 0.000 2.865 94 Y HA -0.129 4.416 4.550 -0.007 0.000 0.338 94 Y C 0.048 175.936 175.900 -0.021 0.000 1.269 94 Y CA -0.252 57.809 58.100 -0.064 0.000 1.585 94 Y CB -0.107 38.387 38.460 0.058 0.000 1.224 94 Y HN -0.090 nan 8.280 nan 0.000 0.554 95 N N 8.798 127.347 118.700 -0.253 0.000 2.527 95 N HA 0.044 4.780 4.740 -0.007 0.000 0.236 95 N C -0.479 174.694 175.510 -0.560 0.000 0.999 95 N CA -0.512 52.260 53.050 -0.463 0.000 0.935 95 N CB 0.063 38.383 38.487 -0.278 0.000 1.132 95 N HN 0.871 nan 8.380 nan 0.000 0.511 96 W N 4.391 125.212 121.300 -0.798 0.000 2.676 96 W HA 0.269 4.924 4.660 -0.008 0.000 0.430 96 W C 0.778 177.143 176.519 -0.257 0.000 0.690 96 W CA -0.630 56.387 57.345 -0.547 0.000 2.297 96 W CB -0.652 28.458 29.460 -0.583 0.000 1.361 96 W HN 0.585 nan 8.180 nan 0.000 0.800 97 E N 3.005 123.039 120.200 -0.276 0.000 2.217 97 E HA -0.364 3.982 4.350 -0.007 0.000 0.219 97 E C 1.315 177.829 176.600 -0.144 0.000 1.070 97 E CA 2.877 59.167 56.400 -0.182 0.000 0.889 97 E CB -0.104 29.480 29.700 -0.194 0.000 0.768 97 E HN 0.440 nan 8.360 nan 0.000 0.465 98 N N -1.331 117.280 118.700 -0.149 0.000 2.081 98 N HA 0.001 4.737 4.740 -0.007 0.000 0.230 98 N C 0.358 175.810 175.510 -0.097 0.000 1.351 98 N CA 0.496 53.465 53.050 -0.136 0.000 0.840 98 N CB 0.036 38.436 38.487 -0.144 0.000 1.189 98 N HN 0.305 nan 8.380 nan 0.000 0.503 99 L N 0.344 121.544 121.223 -0.039 0.000 4.291 99 L HA -0.230 4.106 4.340 -0.007 0.000 0.413 99 L C -0.502 176.408 176.870 0.067 0.000 1.162 99 L CA 0.830 55.728 54.840 0.097 0.000 0.961 99 L CB -1.975 40.133 42.059 0.082 0.000 2.095 99 L HN 0.219 nan 8.230 nan 0.000 0.838 100 D N 1.563 121.952 120.400 -0.018 0.000 2.455 100 D HA 0.220 4.856 4.640 -0.007 0.000 0.241 100 D C 0.974 177.249 176.300 -0.041 0.000 1.138 100 D CA 0.487 54.462 54.000 -0.042 0.000 0.877 100 D CB 0.443 41.192 40.800 -0.086 0.000 1.187 100 D HN 0.204 nan 8.370 nan 0.000 0.451 101 R N 1.768 122.216 120.500 -0.088 0.000 3.418 101 R HA -0.195 4.141 4.340 -0.007 0.000 0.274 101 R C -0.830 175.417 176.300 -0.088 0.000 1.108 101 R CA 0.516 56.486 56.100 -0.216 0.000 0.741 101 R CB -1.769 28.180 30.300 -0.585 0.000 1.223 101 R HN 0.478 nan 8.270 nan 0.000 0.434 102 D N 1.412 121.818 120.400 0.010 0.000 2.551 102 D HA 0.338 4.973 4.640 -0.007 0.000 0.223 102 D C -0.088 176.158 176.300 -0.089 0.000 1.144 102 D CA 0.194 54.189 54.000 -0.008 0.000 1.025 102 D CB 0.127 40.999 40.800 0.121 0.000 1.085 102 D HN 0.379 nan 8.370 nan 0.000 0.506 103 I N 0.724 121.188 120.570 -0.177 0.000 3.006 103 I HA 0.706 4.872 4.170 -0.007 0.000 0.306 103 I C -1.839 174.227 176.117 -0.085 0.000 1.250 103 I CA -0.733 60.516 61.300 -0.086 0.000 0.996 103 I CB 1.890 39.870 38.000 -0.034 0.000 1.261 103 I HN 0.258 nan 8.210 nan 0.000 0.442 104 A N 6.312 129.202 122.820 0.117 0.000 2.594 104 A HA 0.772 5.087 4.320 -0.007 0.000 0.295 104 A C -2.219 175.595 177.584 0.384 0.000 1.071 104 A CA -0.504 51.687 52.037 0.256 0.000 0.685 104 A CB 1.810 20.856 19.000 0.078 0.000 1.285 104 A HN 0.622 nan 8.150 nan 0.000 0.405 105 L N 1.370 122.875 121.223 0.471 0.000 2.365 105 L HA 0.639 4.975 4.340 -0.007 0.000 0.273 105 L C -1.168 175.956 176.870 0.425 0.000 1.000 105 L CA -0.638 54.467 54.840 0.441 0.000 0.819 105 L CB 1.833 44.102 42.059 0.350 0.000 1.284 105 L HN 0.656 nan 8.230 nan 0.000 0.418 106 L N 3.600 125.056 121.223 0.388 0.000 2.349 106 L HA 0.525 4.861 4.340 -0.007 0.000 0.278 106 L C -0.407 176.500 176.870 0.061 0.000 0.996 106 L CA -0.642 54.305 54.840 0.179 0.000 0.825 106 L CB 1.831 43.947 42.059 0.096 0.000 1.243 106 L HN 0.499 nan 8.230 nan 0.000 0.412 107 K N 4.075 124.339 120.400 -0.226 0.000 2.211 107 K HA 0.522 4.838 4.320 -0.007 0.000 0.275 107 K C -0.695 175.673 176.600 -0.385 0.000 1.024 107 K CA -0.617 55.224 56.287 -0.743 0.000 0.887 107 K CB 1.101 33.046 32.500 -0.925 0.000 1.084 107 K HN 0.569 nan 8.250 nan 0.000 0.463 108 L N 4.401 125.407 121.223 -0.362 0.000 2.397 108 L HA 0.075 4.411 4.340 -0.007 0.000 0.271 108 L C 1.433 178.200 176.870 -0.173 0.000 1.148 108 L CA -0.343 54.381 54.840 -0.193 0.000 0.825 108 L CB 0.756 42.737 42.059 -0.130 0.000 1.117 108 L HN 0.720 nan 8.230 nan 0.000 0.456 109 K N 2.008 122.341 120.400 -0.112 0.000 2.113 109 K HA -0.070 4.246 4.320 -0.007 0.000 0.208 109 K C -0.002 176.550 176.600 -0.080 0.000 1.047 109 K CA 1.732 57.968 56.287 -0.085 0.000 0.928 109 K CB 0.195 32.659 32.500 -0.060 0.000 0.716 109 K HN 0.459 nan 8.250 nan 0.000 0.446 110 K N -0.313 120.040 120.400 -0.078 0.000 2.532 110 K HA 0.300 4.616 4.320 -0.007 0.000 0.265 110 K C -2.770 173.785 176.600 -0.075 0.000 0.948 110 K CA -2.087 54.158 56.287 -0.070 0.000 0.842 110 K CB 2.148 34.617 32.500 -0.052 0.000 1.392 110 K HN -0.122 nan 8.250 nan 0.000 0.436 111 P HA 0.023 nan 4.420 nan 0.000 0.269 111 P C -0.587 176.663 177.300 -0.084 0.000 1.209 111 P CA -0.350 62.697 63.100 -0.089 0.000 0.776 111 P CB 0.926 32.561 31.700 -0.107 0.000 0.876 112 V N 4.241 124.112 119.914 -0.072 0.000 2.472 112 V HA 0.422 4.537 4.120 -0.007 0.000 0.290 112 V C -2.373 173.648 176.094 -0.122 0.000 1.037 112 V CA -2.604 59.674 62.300 -0.037 0.000 0.908 112 V CB 1.200 33.058 31.823 0.059 0.000 0.985 112 V HN 0.462 nan 8.190 nan 0.000 0.454 113 P HA 0.324 nan 4.420 nan 0.000 0.275 113 P C -1.029 176.314 177.300 0.071 0.000 1.228 113 P CA -0.115 62.915 63.100 -0.117 0.000 0.786 113 P CB 0.283 31.965 31.700 -0.031 0.000 0.927 114 F N 0.760 120.728 119.950 0.030 0.000 2.370 114 F HA 0.575 5.098 4.527 -0.007 0.000 0.319 114 F C 1.427 177.269 175.800 0.071 0.000 1.129 114 F CA -0.374 57.653 58.000 0.045 0.000 1.109 114 F CB 0.424 39.429 39.000 0.009 0.000 1.262 114 F HN 0.411 nan 8.300 nan 0.000 0.534 115 S N -0.993 114.885 115.700 0.296 0.000 2.755 115 S HA 0.272 4.737 4.470 -0.007 0.000 0.286 115 S C -0.059 174.562 174.600 0.036 0.000 1.207 115 S CA -0.731 57.569 58.200 0.167 0.000 0.892 115 S CB 0.996 64.312 63.200 0.194 0.000 1.240 115 S HN 0.340 nan 8.310 nan 0.000 0.525 116 D N 0.022 120.337 120.400 -0.142 0.000 2.263 116 D HA 0.053 4.689 4.640 -0.007 0.000 0.208 116 D C 0.722 176.598 176.300 -0.706 0.000 0.971 116 D CA 1.466 55.180 54.000 -0.477 0.000 0.867 116 D CB -0.260 40.099 40.800 -0.736 0.000 0.929 116 D HN 0.584 nan 8.370 nan 0.000 0.492 117 Y N -0.631 119.667 120.300 -0.003 0.000 2.444 117 Y HA 0.349 4.895 4.550 -0.007 0.000 0.249 117 Y C 0.756 176.646 175.900 -0.018 0.000 1.134 117 Y CA -0.198 57.880 58.100 -0.036 0.000 1.261 117 Y CB 0.931 39.379 38.460 -0.019 0.000 1.143 117 Y HN -0.205 nan 8.280 nan 0.000 0.523 118 I N 0.542 121.198 120.570 0.143 0.000 2.439 118 I HA 0.337 4.502 4.170 -0.007 0.000 0.283 118 I C -1.254 174.921 176.117 0.097 0.000 1.023 118 I CA -0.476 60.914 61.300 0.151 0.000 1.100 118 I CB 1.415 39.559 38.000 0.239 0.000 1.238 118 I HN 0.070 nan 8.210 nan 0.000 0.445 119 H N 7.063 126.046 119.070 -0.145 0.000 3.086 119 H HA 0.384 4.936 4.556 -0.008 0.000 0.353 119 H C -2.821 172.424 175.328 -0.138 0.000 1.134 119 H CA -1.032 54.804 56.048 -0.354 0.000 1.248 119 H CB 3.056 32.700 29.762 -0.198 0.000 1.878 119 H HN 0.238 nan 8.280 nan 0.000 0.527 120 P HA 0.036 nan 4.420 nan 0.000 0.270 120 P C -0.731 176.652 177.300 0.138 0.000 1.223 120 P CA -0.184 62.875 63.100 -0.069 0.000 0.785 120 P CB 1.515 33.073 31.700 -0.236 0.000 0.923 121 V N 2.424 122.331 119.914 -0.011 0.000 2.630 121 V HA 0.262 4.377 4.120 -0.007 0.000 0.305 121 V C -0.168 175.749 176.094 -0.295 0.000 1.046 121 V CA -0.620 61.420 62.300 -0.433 0.000 0.934 121 V CB 1.512 32.750 31.823 -0.976 0.000 1.003 121 V HN 0.694 nan 8.190 nan 0.000 0.451 122 C N 6.280 125.337 119.300 -0.405 0.000 2.605 122 C HA 0.443 4.898 4.460 -0.007 0.000 0.404 122 C C 0.473 175.337 174.990 -0.209 0.000 1.284 122 C CA -0.778 58.016 59.018 -0.374 0.000 2.199 122 C CB -0.298 26.948 27.740 -0.822 0.000 2.647 122 C HN 0.741 nan 8.230 nan 0.000 0.604 123 L N 4.599 125.806 121.223 -0.027 0.000 2.439 123 L HA 0.473 4.809 4.340 -0.007 0.000 0.259 123 L C -1.790 175.271 176.870 0.317 0.000 1.129 123 L CA -1.197 53.721 54.840 0.130 0.000 0.803 123 L CB 0.800 42.934 42.059 0.124 0.000 1.161 123 L HN 0.465 nan 8.230 nan 0.000 0.462 124 P HA 0.313 nan 4.420 nan 0.000 0.287 124 P C -1.991 175.506 177.300 0.328 0.000 1.290 124 P CA -0.542 62.771 63.100 0.356 0.000 0.889 124 P CB 1.891 33.709 31.700 0.196 0.000 1.190 125 D N -0.713 119.737 120.400 0.082 0.000 2.525 125 D HA 0.270 4.905 4.640 -0.007 0.000 0.249 125 D C 1.095 177.078 176.300 -0.529 0.000 1.072 125 D CA -0.803 53.249 54.000 0.085 0.000 1.067 125 D CB 0.588 41.444 40.800 0.093 0.000 1.282 125 D HN 0.073 nan 8.370 nan 0.000 0.587 126 K N -0.697 119.412 120.400 -0.484 0.000 2.034 126 K HA -0.263 4.053 4.320 -0.007 0.000 0.214 126 K C 1.867 178.196 176.600 -0.452 0.000 1.051 126 K CA 1.854 57.758 56.287 -0.639 0.000 0.931 126 K CB -0.285 32.132 32.500 -0.138 0.000 0.715 126 K HN 0.425 nan 8.250 nan 0.000 0.446 127 Q N 0.409 120.046 119.800 -0.272 0.000 2.061 127 Q HA -0.089 4.247 4.340 -0.007 0.000 0.204 127 Q C -0.109 175.712 176.000 -0.299 0.000 0.984 127 Q CA 1.546 57.211 55.803 -0.231 0.000 0.846 127 Q CB -0.590 28.054 28.738 -0.156 0.000 0.902 127 Q HN 0.348 nan 8.270 nan 0.000 0.421 128 T N 2.159 116.496 114.554 -0.362 0.000 2.765 128 T HA 0.162 4.508 4.350 -0.007 0.000 0.284 128 T C 1.129 175.577 174.700 -0.419 0.000 0.946 128 T CA 0.511 62.336 62.100 -0.459 0.000 1.185 128 T CB 0.109 68.590 68.868 -0.646 0.000 0.887 128 T HN 0.434 nan 8.240 nan 0.000 0.532 129 L N 1.148 122.088 121.223 -0.471 0.000 2.614 129 L HA -0.145 4.191 4.340 -0.007 0.000 0.448 129 L C 0.743 177.187 176.870 -0.710 0.000 0.707 129 L CA 0.274 54.752 54.840 -0.603 0.000 3.083 129 L CB -0.922 40.916 42.059 -0.368 0.000 0.738 129 L HN 0.455 nan 8.230 nan 0.000 0.734 130 L N 2.865 123.772 121.223 -0.525 0.000 2.382 130 L HA 0.247 4.583 4.340 -0.007 0.000 0.259 130 L C 0.529 177.119 176.870 -0.467 0.000 1.291 130 L CA 1.182 55.723 54.840 -0.499 0.000 1.176 130 L CB -0.497 41.289 42.059 -0.455 0.000 1.373 130 L HN 0.033 nan 8.230 nan 0.000 0.426 131 R N 2.688 122.878 120.500 -0.517 0.000 2.725 131 R HA 0.677 5.013 4.340 -0.007 0.000 0.277 131 R C -0.312 176.010 176.300 0.036 0.000 0.987 131 R CA -0.826 55.117 56.100 -0.262 0.000 0.901 131 R CB 1.369 31.495 30.300 -0.291 0.000 1.207 131 R HN 0.435 nan 8.270 nan 0.000 0.463 132 A N 0.966 123.793 122.820 0.012 0.000 2.603 132 A HA 0.297 4.613 4.320 -0.007 0.000 0.235 132 A C 1.392 179.027 177.584 0.085 0.000 1.035 132 A CA 1.540 53.581 52.037 0.008 0.000 0.755 132 A CB -0.581 18.405 19.000 -0.024 0.000 0.954 132 A HN 1.044 nan 8.150 nan 0.000 0.511 133 G N 1.058 109.866 108.800 0.013 0.000 2.417 133 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.233 133 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.233 133 G C 0.247 175.147 174.900 -0.000 0.000 1.103 133 G CA 0.496 45.584 45.100 -0.020 0.000 0.647 133 G HN 1.000 nan 8.290 nan 0.000 0.512 134 Y N 2.605 122.863 120.300 -0.071 0.000 2.620 134 Y HA 0.415 4.959 4.550 -0.010 0.000 0.330 134 Y C 1.337 177.223 175.900 -0.025 0.000 1.186 134 Y CA 0.533 58.601 58.100 -0.052 0.000 1.467 134 Y CB 0.517 38.935 38.460 -0.070 0.000 1.262 134 Y HN 0.165 nan 8.280 nan 0.000 0.550 135 K N 2.338 122.813 120.400 0.124 0.000 2.172 135 K HA 0.554 4.870 4.320 -0.007 0.000 0.276 135 K C 0.371 177.024 176.600 0.089 0.000 1.013 135 K CA -0.430 55.915 56.287 0.097 0.000 0.913 135 K CB 1.177 33.727 32.500 0.083 0.000 1.055 135 K HN 0.861 nan 8.250 nan 0.000 0.461 136 G N 1.354 110.164 108.800 0.017 0.000 2.644 136 G HA2 0.508 4.463 3.960 -0.007 0.000 0.307 136 G HA3 0.508 4.463 3.960 -0.007 0.000 0.307 136 G C -1.303 173.290 174.900 -0.512 0.000 1.250 136 G CA -0.640 44.199 45.100 -0.435 0.000 0.996 136 G HN 0.522 nan 8.290 nan 0.000 0.489 137 R N -0.502 119.661 120.500 -0.561 0.000 2.599 137 R HA 0.639 4.975 4.340 -0.007 0.000 0.295 137 R C -1.551 174.548 176.300 -0.335 0.000 0.963 137 R CA -0.448 55.487 56.100 -0.275 0.000 0.883 137 R CB 2.098 32.394 30.300 -0.007 0.000 1.171 137 R HN 0.319 nan 8.270 nan 0.000 0.450 138 V N 3.108 122.918 119.914 -0.174 0.000 2.604 138 V HA 0.487 4.602 4.120 -0.007 0.000 0.305 138 V C -0.345 175.695 176.094 -0.090 0.000 1.043 138 V CA -0.649 61.628 62.300 -0.039 0.000 0.888 138 V CB 2.045 33.954 31.823 0.144 0.000 0.995 138 V HN 1.002 nan 8.190 nan 0.000 0.429 139 T N 0.708 115.214 114.554 -0.079 0.000 2.908 139 T HA 0.966 5.311 4.350 -0.007 0.000 0.290 139 T C -0.111 174.470 174.700 -0.197 0.000 1.034 139 T CA -0.417 61.563 62.100 -0.200 0.000 1.010 139 T CB 2.144 70.865 68.868 -0.244 0.000 1.068 139 T HN 1.356 nan 8.240 nan 0.000 0.481 140 G N -0.245 108.352 108.800 -0.339 0.000 2.356 140 G HA2 0.423 4.378 3.960 -0.007 0.000 0.294 140 G HA3 0.423 4.378 3.960 -0.007 0.000 0.294 140 G C -1.351 173.354 174.900 -0.325 0.000 1.423 140 G CA -0.862 44.080 45.100 -0.262 0.000 0.806 140 G HN 0.670 nan 8.290 nan 0.000 0.527 141 W N 1.161 122.450 121.300 -0.018 0.000 2.926 141 W HA 0.372 5.028 4.660 -0.007 0.000 0.419 141 W C 1.117 177.622 176.519 -0.024 0.000 0.993 141 W CA -0.265 57.063 57.345 -0.029 0.000 2.025 141 W CB 0.935 30.384 29.460 -0.018 0.000 1.152 141 W HN 0.850 nan 8.180 nan 0.000 0.659 142 G N 1.578 110.467 108.800 0.148 0.000 2.712 142 G HA2 -0.061 3.895 3.960 -0.007 0.000 0.258 142 G HA3 -0.061 3.895 3.960 -0.007 0.000 0.258 142 G C 0.299 175.231 174.900 0.053 0.000 1.241 142 G CA -0.245 44.909 45.100 0.090 0.000 0.923 142 G HN -0.068 nan 8.290 nan 0.000 0.548 143 N N -0.821 117.892 118.700 0.021 0.000 2.482 143 N HA 0.109 4.844 4.740 -0.007 0.000 0.260 143 N C 1.557 177.063 175.510 -0.006 0.000 1.236 143 N CA -0.367 52.680 53.050 -0.005 0.000 0.938 143 N CB 1.392 39.855 38.487 -0.039 0.000 1.128 143 N HN 0.319 nan 8.380 nan 0.000 0.448 144 L N 0.016 121.232 121.223 -0.012 0.000 2.313 144 L HA 0.063 4.399 4.340 -0.007 0.000 0.214 144 L C 0.949 177.815 176.870 -0.007 0.000 1.119 144 L CA 0.784 55.619 54.840 -0.008 0.000 0.809 144 L CB -0.084 41.972 42.059 -0.004 0.000 0.933 144 L HN 0.459 nan 8.230 nan 0.000 0.449 145 R N -0.197 120.290 120.500 -0.021 0.000 2.728 145 R HA 0.153 4.489 4.340 -0.007 0.000 0.274 145 R C -1.006 175.268 176.300 -0.043 0.000 1.030 145 R CA -0.729 55.359 56.100 -0.019 0.000 0.876 145 R CB 0.761 31.053 30.300 -0.014 0.000 1.259 145 R HN -0.002 nan 8.270 nan 0.000 0.468 146 E N 1.038 121.221 120.200 -0.028 0.000 2.458 146 E HA 0.037 4.383 4.350 -0.007 0.000 0.264 146 E C -0.868 175.664 176.600 -0.114 0.000 1.097 146 E CA 0.424 56.800 56.400 -0.041 0.000 0.973 146 E CB 0.354 30.058 29.700 0.008 0.000 0.963 146 E HN 0.556 nan 8.360 nan 0.000 0.451 147 T N 1.624 116.041 114.554 -0.228 0.000 2.849 147 T HA 0.253 4.598 4.350 -0.007 0.000 0.284 147 T C -0.447 174.003 174.700 -0.417 0.000 1.004 147 T CA 0.210 61.966 62.100 -0.573 0.000 1.021 147 T CB -0.057 68.096 68.868 -1.192 0.000 1.013 147 T HN 0.729 nan 8.240 nan 0.000 0.527 148 W N -0.731 120.574 121.300 0.009 0.000 4.359 148 W HA -0.154 4.501 4.660 -0.007 0.000 0.384 148 W C 0.089 176.613 176.519 0.008 0.000 1.485 148 W CA -0.371 56.978 57.345 0.007 0.000 0.802 148 W CB -2.037 27.427 29.460 0.006 0.000 2.645 148 W HN 0.711 nan 8.180 nan 0.000 1.286 149 E N 1.805 122.001 120.200 -0.008 0.000 2.324 149 E HA 0.256 4.601 4.350 -0.007 0.000 0.271 149 E C 1.358 177.944 176.600 -0.023 0.000 1.028 149 E CA 0.261 56.651 56.400 -0.016 0.000 0.890 149 E CB 0.486 30.182 29.700 -0.005 0.000 1.004 149 E HN 0.472 nan 8.360 nan 0.000 0.431 150 I N 0.829 121.373 120.570 -0.043 0.000 3.462 150 I HA 0.108 4.273 4.170 -0.007 0.000 0.290 150 I C 0.325 176.423 176.117 -0.032 0.000 1.236 150 I CA -0.212 61.057 61.300 -0.051 0.000 1.418 150 I CB 0.174 38.115 38.000 -0.099 0.000 1.102 150 I HN 0.301 nan 8.210 nan 0.000 0.441 151 Q N 4.084 123.871 119.800 -0.022 0.000 2.256 151 Q HA 0.421 4.757 4.340 -0.007 0.000 0.254 151 Q C -2.283 173.731 176.000 0.023 0.000 0.916 151 Q CA -2.140 53.665 55.803 0.003 0.000 0.932 151 Q CB 1.216 29.953 28.738 -0.003 0.000 1.207 151 Q HN 0.185 nan 8.270 nan 0.000 0.426 152 P HA 0.000 nan 4.420 nan 0.000 0.274 152 P C -0.153 177.190 177.300 0.072 0.000 1.246 152 P CA -0.201 62.932 63.100 0.054 0.000 0.795 152 P CB 1.247 32.981 31.700 0.056 0.000 1.006 153 S N -0.356 115.373 115.700 0.049 0.000 2.502 153 S HA 0.205 4.671 4.470 -0.007 0.000 0.215 153 S C 0.813 175.437 174.600 0.039 0.000 1.009 153 S CA 0.134 58.359 58.200 0.041 0.000 0.908 153 S CB -0.623 62.591 63.200 0.024 0.000 0.801 153 S HN 0.495 nan 8.310 nan 0.000 0.505 154 V N -1.371 118.549 119.914 0.010 0.000 3.114 154 V HA 0.725 4.840 4.120 -0.007 0.000 0.308 154 V C -0.378 175.624 176.094 -0.153 0.000 1.168 154 V CA -1.551 60.663 62.300 -0.144 0.000 1.015 154 V CB 1.240 32.781 31.823 -0.470 0.000 1.050 154 V HN 0.239 nan 8.190 nan 0.000 0.433 155 L N 2.635 123.649 121.223 -0.347 0.000 2.554 155 L HA 0.277 4.613 4.340 -0.007 0.000 0.293 155 L C 0.126 176.712 176.870 -0.474 0.000 1.252 155 L CA 1.335 55.692 54.840 -0.805 0.000 0.862 155 L CB -0.094 41.483 42.059 -0.803 0.000 1.113 155 L HN 0.893 nan 8.230 nan 0.000 0.510 156 Q N 3.615 123.119 119.800 -0.494 0.000 2.348 156 Q HA 0.657 4.992 4.340 -0.007 0.000 0.271 156 Q C -1.073 174.656 176.000 -0.451 0.000 1.067 156 Q CA -0.588 54.986 55.803 -0.382 0.000 0.839 156 Q CB 2.270 30.839 28.738 -0.283 0.000 1.354 156 Q HN 0.638 nan 8.270 nan 0.000 0.447 157 V N -0.664 118.869 119.914 -0.635 0.000 2.914 157 V HA 0.917 5.032 4.120 -0.007 0.000 0.314 157 V C -1.318 174.129 176.094 -1.079 0.000 1.084 157 V CA -0.623 61.252 62.300 -0.709 0.000 0.963 157 V CB 2.234 33.722 31.823 -0.558 0.000 1.025 157 V HN 0.537 nan 8.190 nan 0.000 0.432 158 V N 3.938 123.466 119.914 -0.643 0.000 3.048 158 V HA 0.644 4.760 4.120 -0.007 0.000 0.303 158 V C -1.638 174.401 176.094 -0.091 0.000 1.214 158 V CA -0.605 61.408 62.300 -0.478 0.000 0.984 158 V CB 2.599 34.310 31.823 -0.185 0.000 1.054 158 V HN 1.091 nan 8.190 nan 0.000 0.430 159 N N 5.647 124.454 118.700 0.178 0.000 2.400 159 N HA 0.709 5.444 4.740 -0.007 0.000 0.288 159 N C -1.238 174.446 175.510 0.289 0.000 1.024 159 N CA -0.242 52.945 53.050 0.229 0.000 0.894 159 N CB 2.012 40.700 38.487 0.335 0.000 1.173 159 N HN 0.619 nan 8.380 nan 0.000 0.487 160 L N 2.368 123.679 121.223 0.147 0.000 2.401 160 L HA 0.598 4.934 4.340 -0.007 0.000 0.266 160 L C -2.454 174.397 176.870 -0.032 0.000 0.991 160 L CA -1.914 52.956 54.840 0.051 0.000 0.818 160 L CB 2.980 45.168 42.059 0.214 0.000 1.321 160 L HN 0.240 nan 8.230 nan 0.000 0.413 161 P HA 0.350 nan 4.420 nan 0.000 0.294 161 P C -0.265 176.961 177.300 -0.124 0.000 1.294 161 P CA -0.428 62.554 63.100 -0.198 0.000 0.827 161 P CB 1.632 33.112 31.700 -0.366 0.000 0.992 162 I N 1.850 122.392 120.570 -0.045 0.000 3.381 162 I HA 0.120 4.286 4.170 -0.007 0.000 0.275 162 I C 0.585 176.599 176.117 -0.171 0.000 1.252 162 I CA 0.107 61.337 61.300 -0.116 0.000 1.292 162 I CB 0.253 38.156 38.000 -0.160 0.000 1.396 162 I HN 0.101 nan 8.210 nan 0.000 0.637 163 V N 1.636 121.419 119.914 -0.220 0.000 2.971 163 V HA 0.191 4.306 4.120 -0.007 0.000 0.309 163 V C -0.706 175.256 176.094 -0.220 0.000 1.130 163 V CA -0.930 61.189 62.300 -0.302 0.000 0.964 163 V CB 2.037 33.477 31.823 -0.637 0.000 1.029 163 V HN 0.619 nan 8.190 nan 0.000 0.427 164 E N 1.945 122.043 120.200 -0.169 0.000 2.502 164 E HA 0.061 4.406 4.350 -0.007 0.000 0.261 164 E C 1.042 177.592 176.600 -0.085 0.000 0.974 164 E CA 0.291 56.633 56.400 -0.098 0.000 0.936 164 E CB 0.393 30.056 29.700 -0.061 0.000 0.926 164 E HN 0.578 nan 8.360 nan 0.000 0.459 165 R N 4.632 125.111 120.500 -0.034 0.000 2.113 165 R HA -0.152 4.184 4.340 -0.007 0.000 0.231 165 R C -0.856 175.461 176.300 0.029 0.000 1.129 165 R CA 1.794 57.901 56.100 0.011 0.000 0.915 165 R CB -1.260 29.062 30.300 0.037 0.000 0.837 165 R HN 0.430 nan 8.270 nan 0.000 0.430 166 P HA -0.207 nan 4.420 nan 0.000 0.219 166 P C 1.287 178.621 177.300 0.057 0.000 1.153 166 P CA 1.704 64.829 63.100 0.042 0.000 0.865 166 P CB -0.049 31.668 31.700 0.029 0.000 0.788 167 V N -1.510 118.424 119.914 0.032 0.000 2.515 167 V HA -0.241 3.875 4.120 -0.007 0.000 0.250 167 V C 2.498 178.669 176.094 0.128 0.000 1.058 167 V CA 1.827 64.163 62.300 0.060 0.000 1.064 167 V CB -1.513 30.300 31.823 -0.016 0.000 0.675 167 V HN 0.227 nan 8.190 nan 0.000 0.461 168 c N -0.151 118.485 118.600 0.059 0.000 2.462 168 c HA -0.124 4.442 4.570 -0.007 0.000 0.278 168 c C 2.784 177.054 174.090 0.299 0.000 1.253 168 c CA 1.143 57.567 56.329 0.157 0.000 1.713 168 c CB -0.811 41.728 42.510 0.048 0.000 2.049 168 c HN 0.567 nan 8.230 nan 0.000 0.477 169 K N 1.186 121.712 120.400 0.210 0.000 2.074 169 K HA -0.166 4.149 4.320 -0.007 0.000 0.209 169 K C 1.826 178.517 176.600 0.151 0.000 1.048 169 K CA 1.770 58.164 56.287 0.178 0.000 0.926 169 K CB -0.261 32.308 32.500 0.114 0.000 0.713 169 K HN 0.460 nan 8.250 nan 0.000 0.444 170 A N 0.165 123.070 122.820 0.142 0.000 2.238 170 A HA -0.015 4.300 4.320 -0.007 0.000 0.208 170 A C 1.586 179.251 177.584 0.134 0.000 1.177 170 A CA 1.028 53.135 52.037 0.116 0.000 0.804 170 A CB -0.210 18.849 19.000 0.098 0.000 0.823 170 A HN 0.410 nan 8.150 nan 0.000 0.482 171 S N -1.608 114.212 115.700 0.200 0.000 2.597 171 S HA 0.316 4.781 4.470 -0.007 0.000 0.224 171 S C 0.386 175.074 174.600 0.146 0.000 0.955 171 S CA 0.471 58.778 58.200 0.178 0.000 0.933 171 S CB -0.308 63.049 63.200 0.262 0.000 0.788 171 S HN 0.522 nan 8.310 nan 0.000 0.488 172 T N 0.336 114.964 114.554 0.124 0.000 2.827 172 T HA 0.378 4.723 4.350 -0.007 0.000 0.328 172 T C 0.057 174.768 174.700 0.019 0.000 1.598 172 T CA -0.811 61.324 62.100 0.058 0.000 1.043 172 T CB 1.107 69.992 68.868 0.030 0.000 1.447 172 T HN 0.203 nan 8.240 nan 0.000 0.491 173 R N 1.726 122.218 120.500 -0.014 0.000 2.127 173 R HA 0.332 4.668 4.340 -0.007 0.000 0.217 173 R C 0.997 177.268 176.300 -0.049 0.000 1.074 173 R CA 0.279 56.366 56.100 -0.023 0.000 0.991 173 R CB -0.445 29.839 30.300 -0.026 0.000 0.895 173 R HN 0.533 nan 8.270 nan 0.000 0.450 174 I N 2.995 123.512 120.570 -0.087 0.000 2.826 174 I HA -0.127 4.039 4.170 -0.007 0.000 0.295 174 I C 0.792 176.840 176.117 -0.114 0.000 1.213 174 I CA 0.218 61.438 61.300 -0.133 0.000 1.436 174 I CB 0.173 38.032 38.000 -0.235 0.000 1.348 174 I HN 0.151 nan 8.210 nan 0.000 0.570 175 R N 7.077 127.518 120.500 -0.098 0.000 2.345 175 R HA 0.200 4.536 4.340 -0.007 0.000 0.331 175 R C -0.395 175.862 176.300 -0.073 0.000 1.067 175 R CA -0.554 55.506 56.100 -0.067 0.000 0.962 175 R CB 0.156 30.418 30.300 -0.063 0.000 0.987 175 R HN 0.416 nan 8.270 nan 0.000 0.451 176 I N 3.560 124.112 120.570 -0.031 0.000 2.720 176 I HA 0.155 4.320 4.170 -0.007 0.000 0.287 176 I C 1.092 177.228 176.117 0.032 0.000 1.090 176 I CA -0.013 61.295 61.300 0.012 0.000 1.384 176 I CB 1.034 39.115 38.000 0.134 0.000 1.420 176 I HN 0.740 nan 8.210 nan 0.000 0.575 177 T N -0.835 113.750 114.554 0.053 0.000 2.888 177 T HA 0.371 4.716 4.350 -0.007 0.000 0.288 177 T C 0.509 175.262 174.700 0.088 0.000 1.063 177 T CA -0.687 61.440 62.100 0.046 0.000 1.010 177 T CB 1.877 70.751 68.868 0.011 0.000 1.214 177 T HN 0.469 nan 8.240 nan 0.000 0.533 178 D N 0.539 120.979 120.400 0.066 0.000 2.264 178 D HA -0.059 4.576 4.640 -0.007 0.000 0.208 178 D C 1.128 177.499 176.300 0.117 0.000 0.966 178 D CA 0.703 54.752 54.000 0.082 0.000 0.864 178 D CB -0.097 40.723 40.800 0.033 0.000 0.933 178 D HN 0.449 nan 8.370 nan 0.000 0.499 179 N N 0.488 119.247 118.700 0.098 0.000 2.521 179 N HA 0.011 4.747 4.740 -0.007 0.000 0.188 179 N C 0.671 176.322 175.510 0.234 0.000 1.146 179 N CA 0.318 53.447 53.050 0.132 0.000 0.893 179 N CB 0.225 38.737 38.487 0.041 0.000 0.975 179 N HN 0.445 nan 8.380 nan 0.000 0.451 180 M N -1.027 118.724 119.600 0.252 0.000 2.667 180 M HA 0.636 5.112 4.480 -0.007 0.000 0.286 180 M C -1.328 175.166 176.300 0.324 0.000 1.270 180 M CA -1.194 54.247 55.300 0.236 0.000 0.826 180 M CB 2.534 35.242 32.600 0.180 0.000 1.743 180 M HN -0.131 nan 8.290 nan 0.000 0.460 181 F N -0.106 119.916 119.950 0.119 0.000 2.654 181 F HA 0.835 5.359 4.527 -0.005 0.000 0.308 181 F C -1.173 174.567 175.800 -0.100 0.000 1.108 181 F CA -1.299 56.689 58.000 -0.021 0.000 0.957 181 F CB 0.754 39.660 39.000 -0.158 0.000 1.309 181 F HN 1.084 nan 8.300 nan 0.000 0.446 182 c N 2.025 120.582 118.600 -0.071 0.000 2.486 182 c HA 1.046 5.612 4.570 -0.007 0.000 0.348 182 c C -0.376 173.635 174.090 -0.131 0.000 1.203 182 c CA 0.043 56.167 56.329 -0.343 0.000 1.911 182 c CB 0.763 42.753 42.510 -0.866 0.000 2.340 182 c HN 1.727 nan 8.230 nan 0.000 0.511 183 A N 1.284 124.065 122.820 -0.065 0.000 2.566 183 A HA 0.760 5.075 4.320 -0.007 0.000 0.297 183 A C -0.993 176.640 177.584 0.082 0.000 1.059 183 A CA -0.449 51.560 52.037 -0.048 0.000 0.691 183 A CB 0.506 19.467 19.000 -0.064 0.000 1.282 183 A HN 0.808 nan 8.150 nan 0.000 0.401 184 F N 1.111 121.196 119.950 0.226 0.000 2.399 184 F HA 0.384 4.907 4.527 -0.007 0.000 0.313 184 F C 1.643 177.594 175.800 0.253 0.000 1.202 184 F CA -0.292 57.823 58.000 0.192 0.000 1.192 184 F CB 0.696 39.778 39.000 0.137 0.000 1.256 184 F HN 0.510 nan 8.300 nan 0.000 0.558 185 K N 0.063 120.701 120.400 0.398 0.000 2.314 185 K HA 0.042 4.357 4.320 -0.007 0.000 0.198 185 K C -0.088 176.625 176.600 0.189 0.000 1.045 185 K CA 0.182 56.646 56.287 0.296 0.000 0.988 185 K CB -0.314 32.326 32.500 0.233 0.000 0.783 185 K HN 0.485 nan 8.250 nan 0.000 0.484 186 K N 1.870 122.118 120.400 -0.253 0.000 2.968 186 K HA -0.276 4.040 4.320 -0.007 0.000 0.386 186 K C 0.974 177.235 176.600 -0.565 0.000 1.645 186 K CA 0.780 56.733 56.287 -0.557 0.000 1.272 186 K CB 0.092 31.898 32.500 -1.156 0.000 1.006 186 K HN 0.345 nan 8.250 nan 0.000 0.391 187 R N 2.575 122.897 120.500 -0.296 0.000 1.589 187 R HA 0.479 4.814 4.340 -0.007 0.000 0.112 187 R C 0.364 176.686 176.300 0.037 0.000 1.790 187 R CA -0.158 55.910 56.100 -0.053 0.000 1.885 187 R CB -0.265 30.041 30.300 0.009 0.000 1.244 187 R HN 0.749 nan 8.270 nan 0.000 0.571 188 G N 1.312 110.174 108.800 0.103 0.000 3.399 188 G HA2 -0.062 3.894 3.960 -0.007 0.000 0.685 188 G HA3 -0.062 3.894 3.960 -0.007 0.000 0.685 188 G C -1.216 173.837 174.900 0.254 0.000 0.952 188 G CA 0.030 45.238 45.100 0.181 0.000 0.793 188 G HN 0.647 nan 8.290 nan 0.000 0.492 189 D N 0.372 120.877 120.400 0.174 0.000 2.665 189 D HA 0.726 5.361 4.640 -0.007 0.000 0.287 189 D C 0.101 176.481 176.300 0.134 0.000 1.266 189 D CA 0.290 54.401 54.000 0.185 0.000 0.830 189 D CB 1.968 42.864 40.800 0.159 0.000 1.356 189 D HN 1.221 nan 8.370 nan 0.000 0.437 190 A N 0.512 123.421 122.820 0.148 0.000 2.306 190 A HA 0.611 4.926 4.320 -0.007 0.000 0.314 190 A C 0.111 177.735 177.584 0.067 0.000 1.164 190 A CA -0.372 51.730 52.037 0.108 0.000 0.822 190 A CB 0.584 19.670 19.000 0.144 0.000 1.130 190 A HN 0.597 nan 8.150 nan 0.000 0.496 191 c N 0.320 118.951 118.600 0.051 0.000 2.548 191 c HA 0.431 4.997 4.570 -0.007 0.000 0.412 191 c C 2.094 176.210 174.090 0.043 0.000 1.588 191 c CA -0.237 56.115 56.329 0.038 0.000 1.861 191 c CB 1.033 43.558 42.510 0.025 0.000 1.983 191 c HN 0.997 nan 8.230 nan 0.000 0.497 192 E N 1.074 121.296 120.200 0.036 0.000 2.051 192 E HA -0.108 4.238 4.350 -0.007 0.000 0.192 192 E C 1.867 178.512 176.600 0.075 0.000 0.991 192 E CA 1.771 58.201 56.400 0.050 0.000 0.799 192 E CB -1.202 28.518 29.700 0.033 0.000 0.748 192 E HN 0.896 nan 8.360 nan 0.000 0.449 193 G N 1.160 109.996 108.800 0.060 0.000 2.708 193 G HA2 -0.159 3.796 3.960 -0.007 0.000 0.210 193 G HA3 -0.159 3.796 3.960 -0.007 0.000 0.210 193 G C 0.769 175.732 174.900 0.105 0.000 1.141 193 G CA 0.441 45.587 45.100 0.075 0.000 0.788 193 G HN 0.127 nan 8.290 nan 0.000 0.531 194 D N 0.022 120.480 120.400 0.097 0.000 2.360 194 D HA 0.088 4.723 4.640 -0.007 0.000 0.210 194 D C 1.043 177.411 176.300 0.113 0.000 1.047 194 D CA 0.074 54.136 54.000 0.104 0.000 0.854 194 D CB 0.386 41.235 40.800 0.081 0.000 0.936 194 D HN 0.064 nan 8.370 nan 0.000 0.514 195 S N -0.501 115.268 115.700 0.115 0.000 2.558 195 S HA 0.263 4.728 4.470 -0.007 0.000 0.287 195 S C 1.585 176.223 174.600 0.064 0.000 1.321 195 S CA 0.915 59.191 58.200 0.126 0.000 1.048 195 S CB 0.929 64.284 63.200 0.258 0.000 0.844 195 S HN 0.480 nan 8.310 nan 0.000 0.512 196 G N 1.688 110.510 108.800 0.037 0.000 2.234 196 G HA2 -0.220 3.735 3.960 -0.007 0.000 0.260 196 G HA3 -0.220 3.735 3.960 -0.007 0.000 0.260 196 G C 0.478 175.444 174.900 0.110 0.000 0.987 196 G CA 0.190 45.305 45.100 0.026 0.000 0.625 196 G HN 1.128 nan 8.290 nan 0.000 0.532 197 G N 0.629 109.513 108.800 0.141 0.000 2.621 197 G HA2 0.603 4.559 3.960 -0.007 0.000 0.271 197 G HA3 0.603 4.559 3.960 -0.007 0.000 0.271 197 G C -2.130 172.898 174.900 0.215 0.000 1.236 197 G CA -0.213 44.990 45.100 0.171 0.000 0.958 197 G HN 0.398 nan 8.290 nan 0.000 0.512 198 P HA 0.338 nan 4.420 nan 0.000 0.292 198 P C -1.575 175.881 177.300 0.260 0.000 1.283 198 P CA -0.609 62.638 63.100 0.244 0.000 0.835 198 P CB 1.685 33.515 31.700 0.218 0.000 1.017 199 F N 4.856 124.897 119.950 0.151 0.000 2.347 199 F HA 0.396 4.918 4.527 -0.008 0.000 0.366 199 F C -0.573 175.288 175.800 0.101 0.000 1.107 199 F CA -0.639 57.407 58.000 0.077 0.000 1.058 199 F CB 0.746 39.702 39.000 -0.073 0.000 1.236 199 F HN 0.157 nan 8.300 nan 0.000 0.456 200 V N 4.430 124.253 119.914 -0.152 0.000 2.715 200 V HA 0.708 4.823 4.120 -0.007 0.000 0.310 200 V C -0.742 175.410 176.094 0.097 0.000 1.054 200 V CA -0.907 61.423 62.300 0.050 0.000 0.928 200 V CB 2.034 33.912 31.823 0.092 0.000 1.007 200 V HN 0.776 nan 8.190 nan 0.000 0.437 201 M N 3.461 123.182 119.600 0.202 0.000 2.326 201 M HA 0.509 4.985 4.480 -0.007 0.000 0.306 201 M C -0.680 175.617 176.300 -0.006 0.000 1.054 201 M CA -0.507 54.854 55.300 0.102 0.000 0.922 201 M CB 2.423 35.046 32.600 0.038 0.000 1.632 201 M HN 0.813 nan 8.290 nan 0.000 0.436 202 K N 1.676 121.828 120.400 -0.414 0.000 2.276 202 K HA 0.293 4.609 4.320 -0.007 0.000 0.285 202 K C 0.408 176.802 176.600 -0.343 0.000 1.062 202 K CA -0.086 55.741 56.287 -0.766 0.000 0.918 202 K CB 1.312 32.938 32.500 -1.457 0.000 1.055 202 K HN 0.766 nan 8.250 nan 0.000 0.477 203 S N 3.813 119.402 115.700 -0.184 0.000 2.154 203 S HA -0.171 4.295 4.470 -0.007 0.000 0.154 203 S C 0.928 175.447 174.600 -0.136 0.000 1.392 203 S CA 1.229 59.347 58.200 -0.136 0.000 2.418 203 S CB -0.450 62.710 63.200 -0.066 0.000 0.325 203 S HN 1.050 nan 8.310 nan 0.000 0.348 204 N N 0.748 119.444 118.700 -0.006 0.000 2.178 204 N HA -0.404 4.331 4.740 -0.007 0.000 0.229 204 N C 0.168 175.683 175.510 0.008 0.000 1.390 204 N CA 1.409 54.470 53.050 0.018 0.000 0.820 204 N CB -1.402 37.121 38.487 0.059 0.000 1.303 204 N HN 0.661 nan 8.380 nan 0.000 0.628 205 N N -1.103 117.579 118.700 -0.030 0.000 2.828 205 N HA -0.160 4.575 4.740 -0.007 0.000 0.248 205 N C -0.977 174.486 175.510 -0.078 0.000 1.044 205 N CA 1.292 54.298 53.050 -0.074 0.000 0.851 205 N CB -0.699 37.767 38.487 -0.036 0.000 1.136 205 N HN 0.546 nan 8.380 nan 0.000 0.572 206 R N -0.574 119.922 120.500 -0.007 0.000 2.368 206 R HA 0.286 4.622 4.340 -0.007 0.000 0.302 206 R C -0.422 175.858 176.300 -0.033 0.000 1.002 206 R CA -0.501 55.598 56.100 -0.001 0.000 0.929 206 R CB 0.537 30.826 30.300 -0.018 0.000 1.073 206 R HN 0.114 nan 8.270 nan 0.000 0.464 207 W N 2.400 123.608 121.300 -0.154 0.000 2.272 207 W HA 0.213 4.871 4.660 -0.004 0.000 0.318 207 W C -0.257 175.993 176.519 -0.449 0.000 1.255 207 W CA 0.162 57.379 57.345 -0.213 0.000 1.200 207 W CB 0.402 29.644 29.460 -0.363 0.000 1.170 207 W HN 0.434 nan 8.180 nan 0.000 0.549 208 Y N 1.156 121.454 120.300 -0.004 0.000 2.409 208 Y HA 0.198 4.744 4.550 -0.006 0.000 0.343 208 Y C 0.129 176.007 175.900 -0.035 0.000 0.973 208 Y CA -1.366 56.703 58.100 -0.052 0.000 1.064 208 Y CB 1.840 40.279 38.460 -0.035 0.000 1.207 208 Y HN 0.313 nan 8.280 nan 0.000 0.452 209 Q N 3.606 123.446 119.800 0.066 0.000 2.406 209 Q HA 0.186 4.521 4.340 -0.007 0.000 0.242 209 Q C 0.066 176.199 176.000 0.222 0.000 1.036 209 Q CA -0.472 55.392 55.803 0.102 0.000 0.904 209 Q CB 0.630 29.390 28.738 0.037 0.000 1.244 209 Q HN 0.768 nan 8.270 nan 0.000 0.478 210 M N 1.941 121.714 119.600 0.287 0.000 2.288 210 M HA 0.231 4.706 4.480 -0.007 0.000 0.266 210 M C 0.817 177.339 176.300 0.370 0.000 1.072 210 M CA 0.752 56.205 55.300 0.256 0.000 1.132 210 M CB -0.332 32.347 32.600 0.131 0.000 1.386 210 M HN 0.597 nan 8.290 nan 0.000 0.432 211 G N -0.174 108.908 108.800 0.470 0.000 2.708 211 G HA2 0.703 4.659 3.960 -0.007 0.000 0.289 211 G HA3 0.703 4.659 3.960 -0.007 0.000 0.289 211 G C -1.500 173.609 174.900 0.348 0.000 1.416 211 G CA -0.688 44.646 45.100 0.389 0.000 0.829 211 G HN 0.130 nan 8.290 nan 0.000 0.480 212 I N 0.584 121.320 120.570 0.276 0.000 2.465 212 I HA 0.274 4.439 4.170 -0.007 0.000 0.291 212 I C 0.051 176.314 176.117 0.243 0.000 1.014 212 I CA -1.058 60.393 61.300 0.253 0.000 1.093 212 I CB 2.287 40.387 38.000 0.166 0.000 1.267 212 I HN 0.123 nan 8.210 nan 0.000 0.431 213 V N 5.008 125.080 119.914 0.263 0.000 2.475 213 V HA -0.076 4.040 4.120 -0.007 0.000 0.292 213 V C 1.105 177.196 176.094 -0.005 0.000 1.003 213 V CA 0.759 63.078 62.300 0.032 0.000 1.120 213 V CB 0.708 32.592 31.823 0.102 0.000 0.937 213 V HN 0.976 nan 8.190 nan 0.000 0.476 214 S N 3.594 119.212 115.700 -0.136 0.000 2.527 214 S HA 0.441 4.907 4.470 -0.007 0.000 0.227 214 S C 0.742 175.341 174.600 -0.003 0.000 1.059 214 S CA 0.512 58.738 58.200 0.045 0.000 0.919 214 S CB 0.391 63.598 63.200 0.010 0.000 0.805 214 S HN 1.092 nan 8.310 nan 0.000 0.500 215 A N 1.039 123.784 122.820 -0.125 0.000 2.969 215 A HA 0.627 4.943 4.320 -0.007 0.000 0.303 215 A C 0.256 177.794 177.584 -0.077 0.000 1.198 215 A CA -0.172 51.815 52.037 -0.084 0.000 0.819 215 A CB -0.066 18.900 19.000 -0.056 0.000 1.385 215 A HN 0.507 nan 8.150 nan 0.000 0.479 216 G N 0.690 109.440 108.800 -0.084 0.000 2.562 216 G HA2 0.563 4.518 3.960 -0.007 0.000 0.233 216 G HA3 0.563 4.518 3.960 -0.007 0.000 0.233 216 G C 0.443 175.358 174.900 0.025 0.000 1.266 216 G CA 0.552 45.628 45.100 -0.039 0.000 0.852 216 G HN 1.586 nan 8.290 nan 0.000 0.581 220 c N -1.269 117.346 118.600 0.025 0.000 5.885 220 c HA -0.328 4.237 4.570 -0.007 0.000 0.328 220 c C 2.523 176.622 174.090 0.015 0.000 2.433 220 c CA 2.921 59.255 56.329 0.008 0.000 2.197 220 c CB -1.566 40.941 42.510 -0.006 0.000 3.236 220 c HN 1.850 nan 8.230 nan 0.000 0.260 221 R N -0.265 120.251 120.500 0.026 0.000 3.419 221 R HA -0.296 4.040 4.340 -0.007 0.000 0.227 221 R C 0.166 176.480 176.300 0.024 0.000 0.834 221 R CA 2.625 58.738 56.100 0.022 0.000 0.996 221 R CB -0.898 29.412 30.300 0.016 0.000 1.079 221 R HN 0.674 nan 8.270 nan 0.000 0.360 222 K N -0.026 120.390 120.400 0.028 0.000 4.483 222 K HA -0.165 4.150 4.320 -0.007 0.000 0.487 222 K C 0.006 176.616 176.600 0.017 0.000 1.159 222 K CA 1.773 58.074 56.287 0.024 0.000 1.030 222 K CB -1.146 31.367 32.500 0.022 0.000 1.904 222 K HN 0.628 nan 8.250 nan 0.000 0.278 223 G N 1.618 110.426 108.800 0.014 0.000 2.682 223 G HA2 0.423 4.379 3.960 -0.007 0.000 0.290 223 G HA3 0.423 4.379 3.960 -0.007 0.000 0.290 223 G C 0.434 175.301 174.900 -0.054 0.000 1.425 223 G CA -0.710 44.394 45.100 0.007 0.000 0.807 223 G HN 0.277 nan 8.290 nan 0.000 0.482 224 K N -0.922 119.386 120.400 -0.153 0.000 1.964 224 K HA -0.012 4.303 4.320 -0.007 0.000 0.218 224 K C 0.036 176.337 176.600 -0.498 0.000 1.043 224 K CA 1.477 57.480 56.287 -0.474 0.000 0.966 224 K CB -0.253 31.746 32.500 -0.836 0.000 0.739 224 K HN 0.466 nan 8.250 nan 0.000 0.443 225 Y N -0.138 120.193 120.300 0.053 0.000 2.496 225 Y HA 0.443 4.989 4.550 -0.006 0.000 0.331 225 Y C 0.750 176.606 175.900 -0.073 0.000 1.140 225 Y CA -1.355 56.718 58.100 -0.044 0.000 1.166 225 Y CB 0.817 39.163 38.460 -0.191 0.000 1.249 225 Y HN 0.098 nan 8.280 nan 0.000 0.479 226 G N 0.615 109.479 108.800 0.107 0.000 2.476 226 G HA2 0.472 4.428 3.960 -0.007 0.000 0.269 226 G HA3 0.472 4.428 3.960 -0.007 0.000 0.269 226 G C -1.540 173.202 174.900 -0.263 0.000 1.195 226 G CA -0.306 44.796 45.100 0.003 0.000 0.843 226 G HN 0.336 nan 8.290 nan 0.000 0.545 227 F N -0.071 119.680 119.950 -0.332 0.000 2.480 227 F HA 0.561 5.084 4.527 -0.007 0.000 0.329 227 F C -0.519 174.845 175.800 -0.727 0.000 1.091 227 F CA -0.485 57.310 58.000 -0.342 0.000 0.972 227 F CB 2.140 41.035 39.000 -0.175 0.000 1.150 227 F HN 0.310 nan 8.300 nan 0.000 0.467 228 Y N -0.053 120.002 120.300 -0.409 0.000 2.462 228 Y HA 0.435 4.981 4.550 -0.006 0.000 0.346 228 Y C 0.174 175.805 175.900 -0.449 0.000 0.976 228 Y CA -1.332 56.425 58.100 -0.572 0.000 1.044 228 Y CB 1.761 39.495 38.460 -1.210 0.000 1.230 228 Y HN 0.423 nan 8.280 nan 0.000 0.455 229 T N 2.483 117.012 114.554 -0.042 0.000 2.901 229 T HA -0.016 4.329 4.350 -0.007 0.000 0.301 229 T C -0.266 174.534 174.700 0.166 0.000 1.012 229 T CA -0.151 61.988 62.100 0.066 0.000 1.135 229 T CB -0.056 68.866 68.868 0.091 0.000 0.936 229 T HN 0.453 nan 8.240 nan 0.000 0.539 230 H N 4.265 123.455 119.070 0.200 0.000 3.067 230 H HA 0.179 4.730 4.556 -0.008 0.000 0.265 230 H C 1.107 176.598 175.328 0.272 0.000 1.234 230 H CA -0.635 55.623 56.048 0.350 0.000 1.452 230 H CB -0.161 29.787 29.762 0.311 0.000 1.527 230 H HN 0.387 nan 8.280 nan 0.000 0.486 231 V N 5.914 126.108 119.914 0.467 0.000 2.231 231 V HA -0.336 3.779 4.120 -0.007 0.000 0.250 231 V C 2.232 178.559 176.094 0.388 0.000 1.058 231 V CA 2.216 64.743 62.300 0.378 0.000 1.022 231 V CB -0.956 31.061 31.823 0.324 0.000 0.640 231 V HN 0.627 nan 8.190 nan 0.000 0.445 232 F N 1.302 121.460 119.950 0.347 0.000 2.091 232 F HA -0.206 4.318 4.527 -0.005 0.000 0.299 232 F C 2.611 178.475 175.800 0.106 0.000 1.103 232 F CA 1.754 59.875 58.000 0.202 0.000 1.228 232 F CB -0.333 38.772 39.000 0.176 0.000 0.984 232 F HN -0.019 nan 8.300 nan 0.000 0.477 233 R N -0.121 120.415 120.500 0.061 0.000 2.249 233 R HA -0.125 4.211 4.340 -0.007 0.000 0.230 233 R C 1.403 177.669 176.300 -0.058 0.000 1.121 233 R CA 0.911 56.933 56.100 -0.130 0.000 0.997 233 R CB -0.656 29.542 30.300 -0.169 0.000 0.867 233 R HN 0.338 nan 8.270 nan 0.000 0.465 234 L N -0.438 120.813 121.223 0.046 0.000 2.766 234 L HA 0.173 4.508 4.340 -0.007 0.000 0.242 234 L C 1.916 178.870 176.870 0.139 0.000 1.136 234 L CA 0.346 55.267 54.840 0.135 0.000 0.933 234 L CB 0.104 42.289 42.059 0.210 0.000 1.241 234 L HN -0.099 nan 8.230 nan 0.000 0.522 235 K N 0.333 120.711 120.400 -0.036 0.000 2.160 235 K HA -0.229 4.087 4.320 -0.007 0.000 0.206 235 K C 2.258 178.814 176.600 -0.073 0.000 1.047 235 K CA 1.519 57.763 56.287 -0.072 0.000 0.930 235 K CB 0.098 32.454 32.500 -0.239 0.000 0.720 235 K HN 0.203 nan 8.250 nan 0.000 0.450 236 R N -0.640 119.812 120.500 -0.081 0.000 2.075 236 R HA -0.167 4.168 4.340 -0.007 0.000 0.232 236 R C 2.069 178.366 176.300 -0.004 0.000 1.126 236 R CA 1.671 57.739 56.100 -0.055 0.000 0.963 236 R CB -0.447 29.824 30.300 -0.048 0.000 0.858 236 R HN 0.441 nan 8.270 nan 0.000 0.435 237 W N 1.222 122.466 121.300 -0.093 0.000 2.363 237 W HA -0.108 4.548 4.660 -0.008 0.000 0.296 237 W C 1.407 177.836 176.519 -0.151 0.000 1.212 237 W CA 1.225 58.498 57.345 -0.120 0.000 1.260 237 W CB -0.133 29.270 29.460 -0.094 0.000 1.131 237 W HN 0.039 nan 8.180 nan 0.000 0.530 238 I N 0.690 121.156 120.570 -0.174 0.000 2.361 238 I HA -0.342 3.824 4.170 -0.007 0.000 0.251 238 I C 2.454 178.260 176.117 -0.519 0.000 1.133 238 I CA 1.446 62.480 61.300 -0.443 0.000 1.413 238 I CB -0.594 37.324 38.000 -0.136 0.000 1.073 238 I HN 0.188 nan 8.210 nan 0.000 0.424 239 Q N 0.298 119.893 119.800 -0.340 0.000 2.061 239 Q HA -0.144 4.192 4.340 -0.007 0.000 0.195 239 Q C 2.247 178.048 176.000 -0.330 0.000 0.967 239 Q CA 0.638 56.263 55.803 -0.297 0.000 0.829 239 Q CB -0.224 28.409 28.738 -0.176 0.000 0.900 239 Q HN 0.222 nan 8.270 nan 0.000 0.450 240 K N 1.113 121.331 120.400 -0.303 0.000 2.107 240 K HA -0.172 4.143 4.320 -0.007 0.000 0.211 240 K C 1.948 178.321 176.600 -0.379 0.000 1.049 240 K CA 1.204 57.327 56.287 -0.273 0.000 0.927 240 K CB -0.445 31.922 32.500 -0.222 0.000 0.714 240 K HN 0.068 nan 8.250 nan 0.000 0.452 241 V N 1.143 120.647 119.914 -0.683 0.000 2.283 241 V HA -0.210 3.906 4.120 -0.007 0.000 0.243 241 V C 2.504 178.233 176.094 -0.608 0.000 1.039 241 V CA 1.496 63.318 62.300 -0.798 0.000 1.016 241 V CB -0.240 30.838 31.823 -1.243 0.000 0.650 241 V HN 0.207 nan 8.190 nan 0.000 0.449 242 I N 0.154 120.292 120.570 -0.720 0.000 2.045 242 I HA -0.252 3.913 4.170 -0.007 0.000 0.233 242 I C 2.423 178.406 176.117 -0.222 0.000 1.048 242 I CA 1.925 62.841 61.300 -0.640 0.000 1.313 242 I CB -0.754 36.769 38.000 -0.794 0.000 1.043 242 I HN 0.306 nan 8.210 nan 0.000 0.393 243 D N 0.266 120.548 120.400 -0.198 0.000 2.200 243 D HA -0.313 4.323 4.640 -0.007 0.000 0.192 243 D C 2.002 178.270 176.300 -0.054 0.000 1.008 243 D CA 1.692 55.634 54.000 -0.096 0.000 0.872 243 D CB -0.372 40.368 40.800 -0.100 0.000 0.923 243 D HN 0.498 nan 8.370 nan 0.000 0.447 244 Q N -1.623 118.146 119.800 -0.051 0.000 2.354 244 Q HA -0.026 4.310 4.340 -0.007 0.000 0.203 244 Q C 0.987 176.997 176.000 0.018 0.000 0.933 244 Q CA 0.550 56.355 55.803 0.004 0.000 0.901 244 Q CB 0.211 28.996 28.738 0.079 0.000 1.007 244 Q HN 0.203 nan 8.270 nan 0.000 0.495 245 F N -1.362 118.512 119.950 -0.127 0.000 2.767 245 F HA 0.411 4.933 4.527 -0.008 0.000 0.323 245 F C 0.770 176.664 175.800 0.158 0.000 1.091 245 F CA 0.233 58.215 58.000 -0.031 0.000 1.192 245 F CB 1.561 40.416 39.000 -0.243 0.000 1.056 245 F HN 0.028 nan 8.300 nan 0.000 0.571 246 G N 0.000 109.040 108.800 0.400 0.000 5.446 246 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 246 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 246 G CA 0.000 45.333 45.100 0.389 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925