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 2afq_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNXX XXXXXXXSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEGXcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 0.000 176.153 176.117 0.060 0.000 1.063 16 I CA 0.000 61.335 61.300 0.059 0.000 1.566 16 I CB 0.000 38.012 38.000 0.020 0.000 1.214 17 V N 1.027 120.978 119.914 0.062 0.000 2.841 17 V HA 0.734 4.854 4.120 -0.000 0.000 0.310 17 V C 0.145 176.270 176.094 0.053 0.000 1.090 17 V CA -0.610 61.724 62.300 0.056 0.000 0.930 17 V CB 2.130 33.987 31.823 0.057 0.000 1.014 17 V HN 0.831 nan 8.190 nan 0.000 0.425 18 E N 0.724 120.948 120.200 0.041 0.000 2.586 18 E HA -0.178 4.172 4.350 -0.000 0.000 0.259 18 E C 0.544 177.165 176.600 0.034 0.000 1.107 18 E CA 1.237 57.657 56.400 0.033 0.000 0.754 18 E CB -1.601 28.119 29.700 0.034 0.000 1.335 18 E HN 1.391 nan 8.360 nan 0.000 0.411 19 G N 0.026 108.844 108.800 0.030 0.000 2.583 19 G HA2 0.667 4.627 3.960 -0.000 0.000 0.280 19 G HA3 0.667 4.627 3.960 -0.000 0.000 0.280 19 G C -0.067 174.839 174.900 0.009 0.000 1.376 19 G CA 0.266 45.380 45.100 0.023 0.000 1.043 19 G HN 0.323 nan 8.290 nan 0.000 0.538 20 S N -1.196 114.503 115.700 -0.002 0.000 2.599 20 S HA 0.497 4.967 4.470 -0.000 0.000 0.287 20 S C -1.419 173.168 174.600 -0.021 0.000 1.105 20 S CA -0.812 57.386 58.200 -0.005 0.000 0.899 20 S CB 2.102 65.303 63.200 0.002 0.000 1.100 20 S HN 0.340 nan 8.310 nan 0.000 0.482 21 D N 1.721 122.114 120.400 -0.012 0.000 2.458 21 D HA 0.497 5.137 4.640 -0.000 0.000 0.243 21 D C 0.411 176.707 176.300 -0.007 0.000 1.146 21 D CA 0.579 54.570 54.000 -0.015 0.000 0.877 21 D CB 0.827 41.636 40.800 0.015 0.000 1.176 21 D HN 0.854 nan 8.370 nan 0.000 0.461 22 A N 3.126 125.934 122.820 -0.021 0.000 2.371 22 A HA 0.260 4.580 4.320 -0.000 0.000 0.257 22 A C 0.417 178.060 177.584 0.098 0.000 1.089 22 A CA -0.456 51.580 52.037 -0.002 0.000 0.794 22 A CB 0.363 19.325 19.000 -0.063 0.000 1.029 22 A HN 0.570 nan 8.150 nan 0.000 0.488 23 E N 0.623 120.831 120.200 0.014 0.000 2.349 23 E HA 0.310 4.660 4.350 -0.000 0.000 0.262 23 E C -0.515 176.030 176.600 -0.093 0.000 1.088 23 E CA -0.308 56.078 56.400 -0.022 0.000 0.899 23 E CB 0.827 30.500 29.700 -0.045 0.000 1.044 23 E HN 0.572 nan 8.360 nan 0.000 0.420 24 I N 1.797 122.243 120.570 -0.207 0.000 2.683 24 I HA -0.043 4.126 4.170 -0.000 0.000 0.286 24 I C 1.367 177.409 176.117 -0.125 0.000 1.175 24 I CA 0.880 62.005 61.300 -0.292 0.000 1.429 24 I CB -0.023 37.828 38.000 -0.249 0.000 1.371 24 I HN 0.893 nan 8.210 nan 0.000 0.569 25 G N 5.130 113.885 108.800 -0.074 0.000 2.153 25 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.252 25 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.252 25 G C 0.827 175.574 174.900 -0.256 0.000 0.994 25 G CA 0.597 45.631 45.100 -0.110 0.000 0.698 25 G HN 0.726 nan 8.290 nan 0.000 0.521 26 M N -0.150 119.298 119.600 -0.254 0.000 2.349 26 M HA 0.196 4.676 4.480 -0.000 0.000 0.266 26 M C 0.791 176.739 176.300 -0.587 0.000 1.076 26 M CA 1.737 56.837 55.300 -0.334 0.000 1.126 26 M CB 0.304 32.774 32.600 -0.218 0.000 1.392 26 M HN 0.146 nan 8.290 nan 0.000 0.440 27 S N 1.122 116.450 115.700 -0.619 0.000 2.235 27 S HA 0.283 4.753 4.470 -0.000 0.000 0.152 27 S C -1.959 172.080 174.600 -0.934 0.000 1.649 27 S CA -0.985 56.635 58.200 -0.967 0.000 1.277 27 S CB 0.918 63.802 63.200 -0.527 0.000 1.299 27 S HN 0.313 nan 8.310 nan 0.000 0.388 28 P HA -0.036 nan 4.420 nan 0.000 0.228 28 P C 0.570 177.699 177.300 -0.285 0.000 1.151 28 P CA 0.695 63.494 63.100 -0.502 0.000 0.770 28 P CB -0.202 31.269 31.700 -0.382 0.000 0.786 29 W N -0.840 120.448 121.300 -0.019 0.000 3.290 29 W HA 0.451 5.112 4.660 0.000 0.000 0.287 29 W C 0.567 177.107 176.519 0.034 0.000 1.288 29 W CA -0.787 56.557 57.345 -0.001 0.000 1.725 29 W CB -1.470 27.977 29.460 -0.021 0.000 1.103 29 W HN -0.151 nan 8.180 nan 0.000 0.670 30 Q N 2.025 121.851 119.800 0.043 0.000 2.311 30 Q HA 0.324 4.664 4.340 -0.000 0.000 0.272 30 Q C -0.742 175.355 176.000 0.161 0.000 1.012 30 Q CA 0.290 56.159 55.803 0.110 0.000 0.891 30 Q CB 0.909 29.644 28.738 -0.005 0.000 1.201 30 Q HN 0.118 nan 8.270 nan 0.000 0.391 31 V N 5.328 125.357 119.914 0.193 0.000 2.735 31 V HA 0.481 4.601 4.120 -0.000 0.000 0.310 31 V C -0.493 175.724 176.094 0.205 0.000 1.061 31 V CA -0.792 61.629 62.300 0.202 0.000 0.913 31 V CB 2.076 34.014 31.823 0.191 0.000 1.005 31 V HN 0.846 nan 8.190 nan 0.000 0.428 32 M N 4.831 124.567 119.600 0.228 0.000 2.149 32 M HA 0.515 4.995 4.480 -0.000 0.000 0.342 32 M C -1.064 175.291 176.300 0.092 0.000 1.068 32 M CA -0.638 54.748 55.300 0.144 0.000 0.991 32 M CB 1.728 34.452 32.600 0.207 0.000 1.596 32 M HN 0.472 nan 8.290 nan 0.000 0.439 33 L N 4.522 125.711 121.223 -0.056 0.000 2.264 33 L HA 0.631 4.971 4.340 -0.000 0.000 0.289 33 L C -1.741 175.033 176.870 -0.159 0.000 1.044 33 L CA 0.309 55.145 54.840 -0.007 0.000 0.807 33 L CB 0.212 42.270 42.059 -0.000 0.000 1.192 33 L HN 0.461 nan 8.230 nan 0.000 0.425 34 F N 4.249 124.208 119.950 0.015 0.000 2.546 34 F HA 0.622 5.148 4.527 -0.000 0.000 0.320 34 F C 0.574 176.370 175.800 -0.007 0.000 1.076 34 F CA -0.616 57.382 58.000 -0.004 0.000 0.928 34 F CB 1.659 40.650 39.000 -0.014 0.000 1.189 34 F HN 0.503 nan 8.300 nan 0.000 0.465 35 R N -0.000 120.614 120.500 0.190 0.000 2.523 35 R HA 0.450 4.790 4.340 -0.000 0.000 0.216 35 R C -0.080 176.281 176.300 0.101 0.000 1.279 35 R CA -0.539 55.622 56.100 0.101 0.000 1.015 35 R CB 0.746 31.078 30.300 0.055 0.000 1.756 35 R HN 0.609 nan 8.270 nan 0.000 0.528 36 S N 1.788 117.494 115.700 0.009 0.000 2.498 36 S HA 0.178 4.648 4.470 -0.000 0.000 0.281 36 S C -2.056 172.546 174.600 0.004 0.000 1.265 36 S CA -1.341 56.859 58.200 0.002 0.000 1.071 36 S CB 0.450 63.645 63.200 -0.008 0.000 0.894 36 S HN 0.337 nan 8.310 nan 0.000 0.491 37 P HA 0.128 nan 4.420 nan 0.000 0.275 37 P C -0.783 176.531 177.300 0.023 0.000 1.227 37 P CA -0.507 62.597 63.100 0.006 0.000 0.781 37 P CB 0.485 32.187 31.700 0.004 0.000 0.906 38 Q N 2.036 121.848 119.800 0.020 0.000 2.264 38 Q HA -0.005 4.335 4.340 -0.000 0.000 0.296 38 Q C -0.340 175.720 176.000 0.101 0.000 1.103 38 Q CA 1.158 56.992 55.803 0.051 0.000 0.967 38 Q CB -0.076 28.660 28.738 -0.003 0.000 1.090 38 Q HN 0.501 nan 8.270 nan 0.000 0.379 39 E N 3.764 124.070 120.200 0.177 0.000 2.321 39 E HA 0.258 4.608 4.350 -0.000 0.000 0.281 39 E C -1.796 174.843 176.600 0.066 0.000 0.910 39 E CA -0.952 55.519 56.400 0.119 0.000 0.770 39 E CB 0.768 30.493 29.700 0.042 0.000 1.225 39 E HN 0.579 nan 8.360 nan 0.000 0.417 40 L N 6.011 127.161 121.223 -0.122 0.000 2.433 40 L HA 0.211 4.551 4.340 -0.000 0.000 0.275 40 L C -0.191 176.519 176.870 -0.267 0.000 1.128 40 L CA 0.529 55.051 54.840 -0.529 0.000 0.875 40 L CB 0.303 42.023 42.059 -0.565 0.000 1.171 40 L HN 0.844 nan 8.230 nan 0.000 0.463 41 L N 3.873 124.952 121.223 -0.240 0.000 2.145 41 L HA 0.175 4.514 4.340 -0.000 0.000 0.201 41 L C 0.506 177.323 176.870 -0.088 0.000 1.075 41 L CA 0.364 55.135 54.840 -0.114 0.000 0.773 41 L CB 0.018 42.032 42.059 -0.075 0.000 0.936 41 L HN 0.629 nan 8.230 nan 0.000 0.451 42 c N -2.205 116.332 118.600 -0.106 0.000 3.284 42 c HA 0.599 5.169 4.570 -0.000 0.000 0.348 42 c C 0.335 174.422 174.090 -0.004 0.000 1.448 42 c CA -1.069 55.237 56.329 -0.039 0.000 1.223 42 c CB 0.907 43.383 42.510 -0.056 0.000 1.588 42 c HN 0.403 nan 8.230 nan 0.000 0.451 43 G N -0.060 108.776 108.800 0.059 0.000 2.522 43 G HA2 0.862 4.822 3.960 -0.000 0.000 0.304 43 G HA3 0.862 4.822 3.960 -0.000 0.000 0.304 43 G C -0.655 174.306 174.900 0.102 0.000 1.210 43 G CA 0.449 45.614 45.100 0.109 0.000 0.960 43 G HN 1.642 nan 8.290 nan 0.000 0.497 44 A N -0.869 122.033 122.820 0.137 0.000 2.511 44 A HA 0.852 5.172 4.320 -0.000 0.000 0.293 44 A C -0.436 177.259 177.584 0.185 0.000 1.098 44 A CA 0.150 52.276 52.037 0.148 0.000 0.643 44 A CB 1.033 20.114 19.000 0.136 0.000 1.302 44 A HN 2.120 nan 8.150 nan 0.000 0.446 45 S N -0.670 115.147 115.700 0.195 0.000 2.546 45 S HA 0.682 5.152 4.470 -0.000 0.000 0.274 45 S C -1.315 173.415 174.600 0.218 0.000 1.121 45 S CA -0.565 57.770 58.200 0.225 0.000 0.887 45 S CB 1.435 64.759 63.200 0.207 0.000 1.094 45 S HN 1.810 nan 8.310 nan 0.000 0.474 46 L N 3.231 124.599 121.223 0.242 0.000 2.265 46 L HA 0.565 4.905 4.340 -0.000 0.000 0.288 46 L C 0.484 177.455 176.870 0.169 0.000 1.058 46 L CA -0.376 54.594 54.840 0.217 0.000 0.809 46 L CB 0.533 42.721 42.059 0.215 0.000 1.179 46 L HN 0.862 nan 8.230 nan 0.000 0.429 47 I N 1.266 121.940 120.570 0.174 0.000 4.082 47 I HA 0.439 4.609 4.170 -0.000 0.000 0.337 47 I C 0.195 176.395 176.117 0.139 0.000 1.352 47 I CA 0.217 61.587 61.300 0.117 0.000 1.097 47 I CB 0.060 38.124 38.000 0.108 0.000 1.048 47 I HN 0.600 nan 8.210 nan 0.000 0.393 48 S N 0.447 116.286 115.700 0.232 0.000 2.656 48 S HA 0.113 4.583 4.470 -0.000 0.000 0.265 48 S C -0.061 174.784 174.600 0.408 0.000 1.132 48 S CA -0.038 58.351 58.200 0.315 0.000 0.819 48 S CB 0.755 64.149 63.200 0.323 0.000 1.119 48 S HN 0.292 nan 8.310 nan 0.000 0.476 49 D N 0.180 120.824 120.400 0.406 0.000 2.350 49 D HA -0.017 4.623 4.640 -0.000 0.000 0.216 49 D C 1.060 177.418 176.300 0.097 0.000 0.968 49 D CA 0.547 54.665 54.000 0.197 0.000 0.894 49 D CB -0.109 40.592 40.800 -0.164 0.000 0.909 49 D HN 0.457 nan 8.370 nan 0.000 0.520 50 R N -1.553 119.008 120.500 0.103 0.000 2.521 50 R HA 0.156 4.496 4.340 -0.000 0.000 0.289 50 R C -0.540 175.578 176.300 -0.303 0.000 0.936 50 R CA -0.183 55.845 56.100 -0.120 0.000 1.089 50 R CB 0.378 30.545 30.300 -0.222 0.000 1.348 50 R HN 0.104 nan 8.270 nan 0.000 0.536 51 W N 0.658 122.011 121.300 0.089 0.000 2.702 51 W HA 0.531 5.191 4.660 -0.001 0.000 0.331 51 W C -0.376 176.202 176.519 0.098 0.000 1.049 51 W CA -0.685 56.706 57.345 0.076 0.000 1.230 51 W CB 1.776 31.255 29.460 0.032 0.000 1.408 51 W HN -0.401 nan 8.180 nan 0.000 0.492 52 V N 4.448 124.568 119.914 0.344 0.000 2.656 52 V HA 0.457 4.577 4.120 -0.000 0.000 0.307 52 V C -0.991 175.268 176.094 0.275 0.000 1.051 52 V CA -1.079 61.379 62.300 0.263 0.000 0.893 52 V CB 1.716 33.657 31.823 0.196 0.000 0.999 52 V HN 0.343 nan 8.190 nan 0.000 0.426 53 L N 3.805 125.167 121.223 0.233 0.000 2.317 53 L HA 0.906 5.246 4.340 -0.000 0.000 0.281 53 L C -0.024 176.959 176.870 0.188 0.000 1.024 53 L CA 0.883 55.857 54.840 0.223 0.000 0.810 53 L CB 1.898 44.079 42.059 0.204 0.000 1.240 53 L HN 0.897 nan 8.230 nan 0.000 0.427 54 T N 2.579 117.236 114.554 0.172 0.000 2.645 54 T HA 0.806 5.156 4.350 -0.000 0.000 0.300 54 T C -1.514 173.231 174.700 0.075 0.000 1.210 54 T CA -0.017 62.151 62.100 0.112 0.000 1.034 54 T CB 1.053 69.967 68.868 0.076 0.000 1.537 54 T HN 0.848 nan 8.240 nan 0.000 0.492 55 A N 0.573 123.388 122.820 -0.009 0.000 2.310 55 A HA 0.748 5.068 4.320 -0.000 0.000 0.299 55 A C 1.452 178.927 177.584 -0.182 0.000 1.147 55 A CA 0.242 52.242 52.037 -0.061 0.000 0.818 55 A CB 0.459 19.410 19.000 -0.081 0.000 1.096 55 A HN 1.220 nan 8.150 nan 0.000 0.495 56 A N 1.349 124.021 122.820 -0.247 0.000 1.940 56 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 56 A C 1.796 179.137 177.584 -0.405 0.000 1.176 56 A CA 1.848 53.598 52.037 -0.478 0.000 0.631 56 A CB -1.048 17.276 19.000 -1.127 0.000 0.814 56 A HN 1.117 nan 8.150 nan 0.000 0.446 57 H N -1.593 117.345 119.070 -0.221 0.000 2.543 57 H HA -0.071 4.484 4.556 -0.000 0.000 0.286 57 H C 1.643 176.968 175.328 -0.006 0.000 1.037 57 H CA 1.354 57.413 56.048 0.017 0.000 1.250 57 H CB -0.733 29.119 29.762 0.150 0.000 1.373 57 H HN 0.436 nan 8.280 nan 0.000 0.580 58 c N 1.023 119.360 118.600 -0.439 0.000 2.468 58 c HA 0.256 4.826 4.570 -0.000 0.000 0.277 58 c C 1.468 175.486 174.090 -0.121 0.000 1.400 58 c CA -0.228 55.931 56.329 -0.283 0.000 1.770 58 c CB -0.607 41.740 42.510 -0.271 0.000 1.905 58 c HN 0.342 nan 8.230 nan 0.000 0.519 59 L N 0.155 121.314 121.223 -0.106 0.000 2.304 59 L HA 0.453 4.793 4.340 -0.000 0.000 0.268 59 L C 0.659 177.503 176.870 -0.043 0.000 1.010 59 L CA -0.221 54.584 54.840 -0.058 0.000 0.813 59 L CB 1.206 43.241 42.059 -0.041 0.000 1.315 59 L HN 0.093 nan 8.230 nan 0.000 0.445 60 T N -3.596 110.946 114.554 -0.019 0.000 2.897 60 T HA 0.141 4.491 4.350 -0.000 0.000 0.278 60 T C 0.935 175.620 174.700 -0.025 0.000 0.981 60 T CA -0.646 61.437 62.100 -0.027 0.000 0.973 60 T CB 1.135 69.986 68.868 -0.028 0.000 1.092 60 T HN 0.726 nan 8.240 nan 0.000 0.543 61 E N 0.988 121.165 120.200 -0.038 0.000 2.209 61 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 61 E C 1.387 177.975 176.600 -0.019 0.000 0.993 61 E CA 1.676 58.057 56.400 -0.032 0.000 0.819 61 E CB -0.613 29.055 29.700 -0.053 0.000 0.745 61 E HN 0.692 nan 8.360 nan 0.000 0.477 62 N N 1.006 119.694 118.700 -0.020 0.000 2.467 62 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 62 N C 0.885 176.391 175.510 -0.007 0.000 1.106 62 N CA 0.705 53.746 53.050 -0.014 0.000 0.892 62 N CB 0.119 38.597 38.487 -0.016 0.000 0.969 62 N HN 0.080 nan 8.380 nan 0.000 0.454 63 D N -0.531 119.866 120.400 -0.004 0.000 2.347 63 D HA 0.079 4.719 4.640 -0.000 0.000 0.213 63 D C 0.190 176.499 176.300 0.016 0.000 0.985 63 D CA 0.487 54.488 54.000 0.002 0.000 0.879 63 D CB 0.710 41.509 40.800 -0.001 0.000 0.919 63 D HN 0.317 nan 8.370 nan 0.000 0.526 64 L N -0.177 121.059 121.223 0.021 0.000 2.230 64 L HA 0.591 4.930 4.340 -0.000 0.000 0.255 64 L C -0.801 176.099 176.870 0.051 0.000 1.039 64 L CA -1.264 53.604 54.840 0.046 0.000 0.846 64 L CB 1.635 43.722 42.059 0.047 0.000 1.419 64 L HN -0.226 nan 8.230 nan 0.000 0.435 65 L N -0.784 120.493 121.223 0.090 0.000 2.710 65 L HA 0.888 5.228 4.340 -0.000 0.000 0.260 65 L C -1.078 175.890 176.870 0.163 0.000 0.993 65 L CA -0.757 54.135 54.840 0.087 0.000 0.877 65 L CB 1.518 43.600 42.059 0.039 0.000 1.461 65 L HN 0.364 nan 8.230 nan 0.000 0.413 66 V N -1.172 118.831 119.914 0.148 0.000 2.914 66 V HA 0.831 4.951 4.120 -0.000 0.000 0.314 66 V C -0.476 175.735 176.094 0.194 0.000 1.084 66 V CA -0.768 61.661 62.300 0.215 0.000 0.963 66 V CB 1.983 33.906 31.823 0.167 0.000 1.025 66 V HN 0.922 nan 8.190 nan 0.000 0.432 67 R N 2.556 123.220 120.500 0.272 0.000 2.534 67 R HA 0.811 5.151 4.340 -0.000 0.000 0.301 67 R C -1.272 175.160 176.300 0.220 0.000 0.961 67 R CA -0.574 55.651 56.100 0.209 0.000 0.871 67 R CB 2.198 32.629 30.300 0.218 0.000 1.170 67 R HN 0.791 nan 8.270 nan 0.000 0.446 68 I N 0.342 121.016 120.570 0.173 0.000 2.608 68 I HA 0.420 4.590 4.170 -0.000 0.000 0.295 68 I C 0.906 177.114 176.117 0.151 0.000 1.049 68 I CA -0.579 60.824 61.300 0.171 0.000 1.063 68 I CB 2.221 40.321 38.000 0.167 0.000 1.248 68 I HN 0.891 nan 8.210 nan 0.000 0.424 69 G N 3.342 112.230 108.800 0.147 0.000 2.157 69 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 69 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 69 G C 0.098 175.061 174.900 0.105 0.000 0.979 69 G CA -0.348 44.828 45.100 0.128 0.000 0.650 69 G HN 0.584 nan 8.290 nan 0.000 0.529 70 K N -0.501 119.998 120.400 0.166 0.000 2.276 70 K HA 0.471 4.791 4.320 -0.000 0.000 0.283 70 K C 0.841 177.621 176.600 0.301 0.000 1.044 70 K CA -0.360 56.051 56.287 0.207 0.000 0.944 70 K CB 0.927 33.578 32.500 0.251 0.000 1.012 70 K HN 0.358 nan 8.250 nan 0.000 0.472 71 H N 0.567 119.723 119.070 0.144 0.000 2.506 71 H HA 0.133 4.690 4.556 0.001 0.000 0.289 71 H C 0.084 175.583 175.328 0.286 0.000 1.009 71 H CA 0.514 56.640 56.048 0.130 0.000 1.303 71 H CB 0.768 30.534 29.762 0.007 0.000 1.453 71 H HN 0.411 nan 8.280 nan 0.000 0.526 72 S N -0.120 115.717 115.700 0.228 0.000 2.475 72 S HA 0.274 4.744 4.470 -0.000 0.000 0.298 72 S C 0.801 175.458 174.600 0.095 0.000 1.119 72 S CA -0.791 57.511 58.200 0.169 0.000 1.085 72 S CB 1.276 64.539 63.200 0.106 0.000 1.028 72 S HN 0.537 nan 8.310 nan 0.000 0.489 73 R N 2.566 123.044 120.500 -0.038 0.000 2.310 73 R HA 0.137 4.477 4.340 -0.000 0.000 0.202 73 R C 0.456 176.665 176.300 -0.152 0.000 0.933 73 R CA 0.770 56.648 56.100 -0.370 0.000 1.054 73 R CB -0.017 29.855 30.300 -0.713 0.000 0.985 73 R HN 0.675 nan 8.270 nan 0.000 0.489 74 T N -1.081 113.446 114.554 -0.045 0.000 2.955 74 T HA 0.226 4.576 4.350 -0.000 0.000 0.251 74 T C 0.444 175.155 174.700 0.017 0.000 1.002 74 T CA 0.181 62.271 62.100 -0.017 0.000 0.970 74 T CB 0.604 69.471 68.868 -0.003 0.000 1.091 74 T HN 0.204 nan 8.240 nan 0.000 0.495 75 R N 0.892 121.415 120.500 0.038 0.000 2.407 75 R HA 0.724 5.064 4.340 -0.000 0.000 0.303 75 R C -0.600 175.759 176.300 0.098 0.000 0.981 75 R CA -0.800 55.337 56.100 0.062 0.000 0.905 75 R CB -0.096 30.233 30.300 0.047 0.000 1.099 75 R HN 0.349 nan 8.270 nan 0.000 0.459 76 Y N 1.610 121.895 120.300 -0.025 0.000 2.421 76 Y HA 0.623 5.173 4.550 0.001 0.000 0.366 76 Y C 0.498 176.382 175.900 -0.027 0.000 1.360 76 Y CA -0.097 57.983 58.100 -0.033 0.000 1.663 76 Y CB 1.182 39.617 38.460 -0.041 0.000 1.677 76 Y HN 0.920 nan 8.280 nan 0.000 0.584 77 R N -1.309 118.726 120.500 -0.775 0.000 2.634 77 R HA 0.545 4.885 4.340 -0.000 0.000 0.263 77 R C -0.164 175.969 176.300 -0.277 0.000 1.060 77 R CA -0.221 55.520 56.100 -0.598 0.000 0.898 77 R CB -0.428 29.663 30.300 -0.349 0.000 1.253 77 R HN 1.877 nan 8.270 nan 0.000 0.461 78 N N -0.290 118.310 118.700 -0.167 0.000 2.955 78 N HA -0.234 4.506 4.740 -0.000 0.000 0.230 78 N C 0.747 176.220 175.510 -0.062 0.000 0.891 78 N CA 1.963 54.967 53.050 -0.077 0.000 1.002 78 N CB -2.040 36.413 38.487 -0.057 0.000 1.063 78 N HN 0.823 nan 8.380 nan 0.000 0.601 79 I N 0.259 120.750 120.570 -0.131 0.000 3.393 79 I HA 0.106 4.276 4.170 -0.000 0.000 0.250 79 I C 1.109 177.192 176.117 -0.057 0.000 1.122 79 I CA 0.435 61.660 61.300 -0.125 0.000 1.484 79 I CB 0.026 37.826 38.000 -0.334 0.000 1.468 79 I HN 0.667 nan 8.210 nan 0.000 0.461 80 E N 3.278 123.425 120.200 -0.089 0.000 2.383 80 E HA 0.233 4.583 4.350 -0.000 0.000 0.264 80 E C -0.836 175.785 176.600 0.035 0.000 1.050 80 E CA -0.313 56.087 56.400 -0.001 0.000 0.896 80 E CB 0.876 30.583 29.700 0.012 0.000 0.982 80 E HN -0.001 nan 8.360 nan 0.000 0.424 81 K N 2.630 123.075 120.400 0.075 0.000 2.375 81 K HA 0.500 4.819 4.320 -0.000 0.000 0.249 81 K C -0.539 176.108 176.600 0.079 0.000 0.942 81 K CA -0.799 55.533 56.287 0.076 0.000 0.806 81 K CB 1.983 34.533 32.500 0.084 0.000 1.227 81 K HN 0.569 nan 8.250 nan 0.000 0.430 82 I N 1.110 121.716 120.570 0.060 0.000 2.441 82 I HA 0.292 4.462 4.170 -0.000 0.000 0.295 82 I C -0.255 175.886 176.117 0.040 0.000 0.994 82 I CA -0.495 60.830 61.300 0.042 0.000 1.144 82 I CB 1.942 39.948 38.000 0.009 0.000 1.314 82 I HN 0.337 nan 8.210 nan 0.000 0.445 83 S N 6.318 122.046 115.700 0.047 0.000 2.538 83 S HA 0.608 5.078 4.470 -0.000 0.000 0.288 83 S C -0.448 174.169 174.600 0.028 0.000 1.108 83 S CA -0.813 57.408 58.200 0.035 0.000 0.971 83 S CB 1.941 65.169 63.200 0.047 0.000 1.041 83 S HN 0.364 nan 8.310 nan 0.000 0.483 84 M N 2.385 121.990 119.600 0.009 0.000 2.368 84 M HA 0.510 4.990 4.480 -0.000 0.000 0.311 84 M C -0.545 175.752 176.300 -0.006 0.000 1.168 84 M CA -0.512 54.789 55.300 0.003 0.000 1.044 84 M CB 0.282 32.877 32.600 -0.008 0.000 1.506 84 M HN 0.521 nan 8.290 nan 0.000 0.475 85 L N 0.811 122.029 121.223 -0.007 0.000 2.309 85 L HA 0.314 4.654 4.340 -0.000 0.000 0.282 85 L C 1.283 178.129 176.870 -0.041 0.000 1.036 85 L CA -0.216 54.611 54.840 -0.022 0.000 0.806 85 L CB 1.301 43.357 42.059 -0.005 0.000 1.220 85 L HN 0.804 nan 8.230 nan 0.000 0.429 86 E N 1.978 122.140 120.200 -0.063 0.000 2.166 86 E HA 0.010 4.360 4.350 -0.000 0.000 0.192 86 E C 0.017 176.568 176.600 -0.082 0.000 0.967 86 E CA 0.547 56.908 56.400 -0.066 0.000 0.840 86 E CB 0.722 30.377 29.700 -0.075 0.000 0.795 86 E HN 0.482 nan 8.360 nan 0.000 0.470 87 K N -0.107 120.235 120.400 -0.097 0.000 2.587 87 K HA 0.414 4.733 4.320 -0.000 0.000 0.276 87 K C -1.901 174.578 176.600 -0.202 0.000 0.956 87 K CA -0.413 55.750 56.287 -0.207 0.000 0.857 87 K CB 1.419 33.733 32.500 -0.309 0.000 1.431 87 K HN 0.014 nan 8.250 nan 0.000 0.420 88 I N 3.239 123.615 120.570 -0.323 0.000 2.603 88 I HA 0.463 4.633 4.170 -0.000 0.000 0.300 88 I C -1.089 174.831 176.117 -0.328 0.000 1.017 88 I CA -1.005 60.218 61.300 -0.128 0.000 1.098 88 I CB 1.447 39.421 38.000 -0.042 0.000 1.279 88 I HN 0.525 nan 8.210 nan 0.000 0.437 89 Y N 5.610 126.009 120.300 0.165 0.000 2.329 89 Y HA 0.548 5.098 4.550 -0.000 0.000 0.328 89 Y C -0.332 175.781 175.900 0.355 0.000 0.992 89 Y CA -0.688 57.554 58.100 0.237 0.000 1.151 89 Y CB 1.241 39.854 38.460 0.255 0.000 1.150 89 Y HN 0.249 nan 8.280 nan 0.000 0.450 90 I N 3.408 124.198 120.570 0.366 0.000 2.377 90 I HA 0.197 4.367 4.170 -0.000 0.000 0.293 90 I C 0.232 176.430 176.117 0.135 0.000 0.987 90 I CA -0.996 60.434 61.300 0.217 0.000 1.185 90 I CB 1.045 39.121 38.000 0.127 0.000 1.341 90 I HN 0.631 nan 8.210 nan 0.000 0.455 91 H N 8.928 127.801 119.070 -0.328 0.000 3.125 91 H HA 0.007 4.563 4.556 -0.000 0.000 0.310 91 H C -1.590 173.632 175.328 -0.178 0.000 0.980 91 H CA -0.872 54.757 56.048 -0.700 0.000 1.422 91 H CB 1.213 30.447 29.762 -0.881 0.000 1.432 91 H HN 0.373 nan 8.280 nan 0.000 0.577 92 P HA -0.119 nan 4.420 nan 0.000 0.223 92 P C 0.484 177.883 177.300 0.164 0.000 1.144 92 P CA 1.235 64.373 63.100 0.063 0.000 0.783 92 P CB 0.223 31.937 31.700 0.023 0.000 0.771 93 R N -1.680 119.032 120.500 0.354 0.000 2.507 93 R HA 0.122 4.462 4.340 -0.000 0.000 0.298 93 R C 0.298 176.653 176.300 0.090 0.000 0.999 93 R CA -0.666 55.539 56.100 0.175 0.000 1.082 93 R CB -0.318 30.059 30.300 0.129 0.000 1.246 93 R HN 0.146 nan 8.270 nan 0.000 0.553 94 Y N 2.405 122.725 120.300 0.033 0.000 2.632 94 Y HA 0.013 4.563 4.550 0.000 0.000 0.329 94 Y C -0.257 175.653 175.900 0.018 0.000 1.174 94 Y CA -0.581 57.520 58.100 0.002 0.000 1.469 94 Y CB 0.197 38.698 38.460 0.069 0.000 1.242 94 Y HN -0.068 nan 8.280 nan 0.000 0.540 95 N N 8.475 126.952 118.700 -0.372 0.000 2.511 95 N HA 0.084 4.824 4.740 -0.000 0.000 0.249 95 N C -0.679 174.476 175.510 -0.591 0.000 0.971 95 N CA -0.620 52.119 53.050 -0.518 0.000 0.938 95 N CB 0.372 38.680 38.487 -0.298 0.000 1.131 95 N HN 0.937 nan 8.380 nan 0.000 0.505 96 W N 4.739 125.597 121.300 -0.736 0.000 2.676 96 W HA 0.269 4.929 4.660 -0.000 0.000 0.430 96 W C 0.781 177.138 176.519 -0.271 0.000 0.690 96 W CA -0.609 56.453 57.345 -0.472 0.000 2.297 96 W CB -0.646 28.581 29.460 -0.390 0.000 1.361 96 W HN 0.661 nan 8.180 nan 0.000 0.800 97 E N 3.218 123.225 120.200 -0.323 0.000 2.598 97 E HA -0.403 3.947 4.350 -0.000 0.000 0.250 97 E C 1.027 177.482 176.600 -0.242 0.000 1.037 97 E CA 3.416 59.669 56.400 -0.245 0.000 1.274 97 E CB -0.384 29.181 29.700 -0.226 0.000 1.177 97 E HN 0.466 nan 8.360 nan 0.000 0.490 98 N N -1.256 117.299 118.700 -0.240 0.000 2.142 98 N HA 0.079 4.818 4.740 -0.000 0.000 0.233 98 N C 0.170 175.523 175.510 -0.261 0.000 1.335 98 N CA 0.479 53.354 53.050 -0.291 0.000 0.837 98 N CB 0.011 38.378 38.487 -0.199 0.000 1.238 98 N HN 0.384 nan 8.380 nan 0.000 0.501 99 L N -0.028 121.107 121.223 -0.146 0.000 3.898 99 L HA -0.228 4.112 4.340 -0.000 0.000 0.407 99 L C -0.604 176.353 176.870 0.145 0.000 1.207 99 L CA 0.637 55.512 54.840 0.059 0.000 0.931 99 L CB -1.722 40.369 42.059 0.053 0.000 2.014 99 L HN 0.239 nan 8.230 nan 0.000 0.858 100 D N 1.412 121.838 120.400 0.044 0.000 2.424 100 D HA 0.210 4.850 4.640 -0.000 0.000 0.244 100 D C 0.920 177.258 176.300 0.062 0.000 1.134 100 D CA 0.367 54.395 54.000 0.047 0.000 0.881 100 D CB 0.465 41.249 40.800 -0.026 0.000 1.191 100 D HN 0.194 nan 8.370 nan 0.000 0.445 101 R N 1.725 122.230 120.500 0.009 0.000 3.336 101 R HA -0.211 4.129 4.340 -0.000 0.000 0.260 101 R C -0.766 175.557 176.300 0.039 0.000 1.032 101 R CA 0.478 56.507 56.100 -0.118 0.000 0.693 101 R CB -1.677 28.353 30.300 -0.450 0.000 1.134 101 R HN 0.467 nan 8.270 nan 0.000 0.433 102 D N 1.432 121.922 120.400 0.150 0.000 2.498 102 D HA 0.334 4.973 4.640 -0.000 0.000 0.229 102 D C -0.117 176.199 176.300 0.027 0.000 1.188 102 D CA 0.197 54.285 54.000 0.148 0.000 1.028 102 D CB 0.105 41.080 40.800 0.293 0.000 1.087 102 D HN 0.398 nan 8.370 nan 0.000 0.510 103 I N 1.071 121.592 120.570 -0.082 0.000 2.841 103 I HA 0.661 4.831 4.170 -0.000 0.000 0.298 103 I C -1.885 174.231 176.117 -0.001 0.000 1.304 103 I CA -0.599 60.703 61.300 0.003 0.000 1.019 103 I CB 1.770 39.815 38.000 0.074 0.000 1.282 103 I HN 0.294 nan 8.210 nan 0.000 0.432 104 A N 6.833 129.754 122.820 0.168 0.000 2.594 104 A HA 0.817 5.137 4.320 -0.000 0.000 0.295 104 A C -2.160 175.671 177.584 0.412 0.000 1.071 104 A CA -0.523 51.695 52.037 0.303 0.000 0.685 104 A CB 1.791 20.872 19.000 0.134 0.000 1.285 104 A HN 0.626 nan 8.150 nan 0.000 0.405 105 L N 1.012 122.551 121.223 0.527 0.000 2.342 105 L HA 0.738 5.078 4.340 -0.000 0.000 0.271 105 L C -0.503 176.686 176.870 0.531 0.000 1.008 105 L CA -0.405 54.719 54.840 0.473 0.000 0.818 105 L CB 2.083 44.342 42.059 0.333 0.000 1.296 105 L HN 0.766 nan 8.230 nan 0.000 0.427 106 M N 3.020 122.884 119.600 0.441 0.000 2.263 106 M HA 0.386 4.866 4.480 -0.000 0.000 0.295 106 M C -0.929 175.433 176.300 0.103 0.000 1.028 106 M CA -0.505 54.967 55.300 0.288 0.000 0.921 106 M CB 2.441 35.144 32.600 0.172 0.000 1.601 106 M HN 0.344 nan 8.290 nan 0.000 0.440 107 K N 4.098 124.447 120.400 -0.085 0.000 2.211 107 K HA 0.605 4.925 4.320 -0.000 0.000 0.275 107 K C -1.065 175.369 176.600 -0.277 0.000 1.024 107 K CA -0.478 55.473 56.287 -0.560 0.000 0.887 107 K CB 0.993 33.038 32.500 -0.758 0.000 1.084 107 K HN 0.717 nan 8.250 nan 0.000 0.463 108 L N 4.411 125.475 121.223 -0.265 0.000 2.436 108 L HA 0.139 4.479 4.340 -0.000 0.000 0.265 108 L C 1.500 178.295 176.870 -0.125 0.000 1.168 108 L CA -0.244 54.518 54.840 -0.130 0.000 0.815 108 L CB 0.582 42.595 42.059 -0.078 0.000 1.109 108 L HN 0.711 nan 8.230 nan 0.000 0.462 109 K N 0.895 121.251 120.400 -0.072 0.000 2.148 109 K HA -0.018 4.302 4.320 -0.000 0.000 0.204 109 K C -0.015 176.553 176.600 -0.054 0.000 1.050 109 K CA 1.300 57.552 56.287 -0.058 0.000 0.942 109 K CB 0.125 32.603 32.500 -0.036 0.000 0.724 109 K HN 0.500 nan 8.250 nan 0.000 0.446 110 K N 0.450 120.821 120.400 -0.049 0.000 2.477 110 K HA 0.293 4.613 4.320 -0.000 0.000 0.255 110 K C -2.789 173.783 176.600 -0.047 0.000 0.952 110 K CA -2.105 54.157 56.287 -0.043 0.000 0.826 110 K CB 2.103 34.586 32.500 -0.028 0.000 1.331 110 K HN -0.156 nan 8.250 nan 0.000 0.437 111 P HA -0.004 nan 4.420 nan 0.000 0.268 111 P C -0.441 176.823 177.300 -0.060 0.000 1.205 111 P CA -0.325 62.735 63.100 -0.066 0.000 0.771 111 P CB 0.951 32.597 31.700 -0.090 0.000 0.858 112 V N 2.794 122.684 119.914 -0.040 0.000 2.567 112 V HA 0.501 4.621 4.120 -0.000 0.000 0.289 112 V C 0.083 176.124 176.094 -0.088 0.000 1.049 112 V CA -0.632 61.669 62.300 0.003 0.000 0.969 112 V CB 0.982 32.872 31.823 0.111 0.000 0.995 112 V HN 0.766 nan 8.190 nan 0.000 0.471 113 A N 6.622 129.423 122.820 -0.031 0.000 2.362 113 A HA 0.626 4.946 4.320 -0.000 0.000 0.276 113 A C -0.409 177.248 177.584 0.121 0.000 1.153 113 A CA -0.345 51.654 52.037 -0.062 0.000 0.813 113 A CB -0.136 18.860 19.000 -0.006 0.000 1.081 113 A HN 0.665 nan 8.150 nan 0.000 0.507 114 F N 1.786 121.777 119.950 0.068 0.000 2.444 114 F HA 0.497 5.024 4.527 -0.001 0.000 0.331 114 F C 1.325 177.173 175.800 0.080 0.000 1.167 114 F CA 0.031 58.088 58.000 0.095 0.000 1.262 114 F CB 0.841 39.917 39.000 0.126 0.000 1.196 114 F HN 0.780 nan 8.300 nan 0.000 0.583 115 S N -0.562 115.301 115.700 0.271 0.000 2.800 115 S HA 0.311 4.781 4.470 -0.000 0.000 0.293 115 S C 0.011 174.571 174.600 -0.068 0.000 1.209 115 S CA -0.754 57.503 58.200 0.095 0.000 0.884 115 S CB 1.157 64.425 63.200 0.113 0.000 1.244 115 S HN 0.361 nan 8.310 nan 0.000 0.540 116 D N 0.026 120.232 120.400 -0.323 0.000 2.310 116 D HA 0.060 4.700 4.640 -0.000 0.000 0.212 116 D C 0.640 176.558 176.300 -0.637 0.000 0.965 116 D CA 1.368 55.023 54.000 -0.575 0.000 0.879 116 D CB -0.250 40.033 40.800 -0.862 0.000 0.921 116 D HN 0.582 nan 8.370 nan 0.000 0.510 117 Y N -0.509 119.769 120.300 -0.036 0.000 2.444 117 Y HA 0.370 4.919 4.550 -0.001 0.000 0.249 117 Y C 0.739 176.622 175.900 -0.028 0.000 1.134 117 Y CA -0.244 57.822 58.100 -0.056 0.000 1.261 117 Y CB 0.831 39.269 38.460 -0.037 0.000 1.143 117 Y HN -0.205 nan 8.280 nan 0.000 0.523 118 I N 0.541 121.187 120.570 0.127 0.000 2.468 118 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 118 I C -1.316 174.872 176.117 0.117 0.000 1.038 118 I CA -0.499 60.891 61.300 0.150 0.000 1.083 118 I CB 1.483 39.627 38.000 0.239 0.000 1.223 118 I HN 0.027 nan 8.210 nan 0.000 0.443 119 H N 7.242 126.233 119.070 -0.131 0.000 3.029 119 H HA 0.439 4.995 4.556 0.000 0.000 0.358 119 H C -2.902 172.348 175.328 -0.130 0.000 1.129 119 H CA -1.150 54.702 56.048 -0.327 0.000 1.230 119 H CB 3.166 32.818 29.762 -0.183 0.000 1.827 119 H HN 0.197 nan 8.280 nan 0.000 0.530 120 P HA 0.093 nan 4.420 nan 0.000 0.274 120 P C -0.592 176.695 177.300 -0.022 0.000 1.231 120 P CA -0.238 62.734 63.100 -0.214 0.000 0.790 120 P CB 1.786 33.292 31.700 -0.323 0.000 0.951 121 V N 2.595 122.463 119.914 -0.076 0.000 2.837 121 V HA 0.301 4.421 4.120 -0.000 0.000 0.310 121 V C -0.108 175.813 176.094 -0.288 0.000 1.059 121 V CA -0.474 61.554 62.300 -0.453 0.000 1.004 121 V CB 1.432 32.699 31.823 -0.926 0.000 1.045 121 V HN 0.705 nan 8.190 nan 0.000 0.465 122 C N 4.822 123.906 119.300 -0.360 0.000 2.398 122 C HA 0.545 5.005 4.460 -0.000 0.000 0.364 122 C C 0.082 175.051 174.990 -0.035 0.000 1.219 122 C CA -0.863 58.006 59.018 -0.250 0.000 2.312 122 C CB 0.311 27.707 27.740 -0.575 0.000 2.428 122 C HN 0.726 nan 8.230 nan 0.000 0.564 123 L N 4.284 125.575 121.223 0.113 0.000 2.309 123 L HA 0.416 4.756 4.340 -0.000 0.000 0.282 123 L C -1.835 175.249 176.870 0.357 0.000 1.036 123 L CA -1.372 53.595 54.840 0.211 0.000 0.806 123 L CB 1.312 43.459 42.059 0.147 0.000 1.220 123 L HN 0.469 nan 8.230 nan 0.000 0.429 124 P HA 0.086 nan 4.420 nan 0.000 0.272 124 P C -1.535 175.780 177.300 0.025 0.000 1.223 124 P CA -0.324 62.785 63.100 0.014 0.000 0.784 124 P CB 0.940 32.576 31.700 -0.106 0.000 0.923 125 D N 0.238 120.511 120.400 -0.211 0.000 2.494 125 D HA 0.253 4.893 4.640 -0.000 0.000 0.259 125 D C 1.350 177.294 176.300 -0.593 0.000 1.109 125 D CA -0.932 52.983 54.000 -0.141 0.000 1.040 125 D CB 0.656 41.414 40.800 -0.070 0.000 1.175 125 D HN 0.243 nan 8.370 nan 0.000 0.584 126 R N -0.276 119.967 120.500 -0.428 0.000 2.083 126 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 126 R C 1.883 177.914 176.300 -0.449 0.000 1.137 126 R CA 2.004 57.765 56.100 -0.564 0.000 0.951 126 R CB -0.201 30.055 30.300 -0.073 0.000 0.851 126 R HN 0.720 nan 8.270 nan 0.000 0.434 127 E N 0.039 120.065 120.200 -0.289 0.000 2.038 127 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 127 E C -0.270 176.145 176.600 -0.308 0.000 1.000 127 E CA 1.531 57.787 56.400 -0.239 0.000 0.803 127 E CB -0.150 29.448 29.700 -0.170 0.000 0.750 127 E HN 0.215 nan 8.360 nan 0.000 0.448 128 T N 2.021 116.330 114.554 -0.408 0.000 2.758 128 T HA 0.087 4.437 4.350 -0.000 0.000 0.281 128 T C 0.788 175.228 174.700 -0.433 0.000 0.963 128 T CA 0.868 62.678 62.100 -0.483 0.000 1.201 128 T CB 0.324 68.707 68.868 -0.808 0.000 0.906 128 T HN 0.380 nan 8.240 nan 0.000 0.528 129 L N 0.785 121.908 121.223 -0.166 0.000 2.794 129 L HA -0.138 4.202 4.340 -0.000 0.000 0.442 129 L C 0.573 177.298 176.870 -0.241 0.000 0.710 129 L CA 0.256 55.040 54.840 -0.093 0.000 2.990 129 L CB -1.021 40.999 42.059 -0.066 0.000 0.803 129 L HN 0.433 nan 8.230 nan 0.000 0.711 130 L N 2.772 123.799 121.223 -0.326 0.000 2.384 130 L HA 0.310 4.650 4.340 -0.000 0.000 0.258 130 L C 0.340 176.953 176.870 -0.428 0.000 1.266 130 L CA 1.294 55.887 54.840 -0.412 0.000 1.162 130 L CB -0.030 41.770 42.059 -0.432 0.000 1.375 130 L HN 0.116 nan 8.230 nan 0.000 0.420 131 Q N 1.600 121.079 119.800 -0.535 0.000 2.423 131 Q HA 0.709 5.048 4.340 -0.000 0.000 0.278 131 Q C -0.396 175.382 176.000 -0.370 0.000 1.097 131 Q CA -1.039 54.437 55.803 -0.545 0.000 0.809 131 Q CB 1.939 30.128 28.738 -0.915 0.000 1.391 131 Q HN 0.520 nan 8.270 nan 0.000 0.428 132 A N 0.457 123.137 122.820 -0.233 0.000 2.540 132 A HA 0.449 4.769 4.320 -0.000 0.000 0.239 132 A C 1.172 178.744 177.584 -0.020 0.000 1.061 132 A CA 1.218 53.180 52.037 -0.125 0.000 0.758 132 A CB -0.636 18.305 19.000 -0.099 0.000 0.991 132 A HN 1.053 nan 8.150 nan 0.000 0.502 133 G N 0.592 109.405 108.800 0.021 0.000 2.317 133 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.227 133 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.227 133 G C 0.139 175.144 174.900 0.176 0.000 1.042 133 G CA 0.344 45.502 45.100 0.096 0.000 0.623 133 G HN 0.803 nan 8.290 nan 0.000 0.509 134 Y N 2.410 122.664 120.300 -0.076 0.000 2.511 134 Y HA 0.504 5.054 4.550 -0.000 0.000 0.332 134 Y C 1.231 177.099 175.900 -0.053 0.000 1.177 134 Y CA -0.246 57.812 58.100 -0.070 0.000 1.422 134 Y CB 0.598 39.002 38.460 -0.092 0.000 1.271 134 Y HN 0.152 nan 8.280 nan 0.000 0.550 135 K N 1.997 122.425 120.400 0.046 0.000 2.130 135 K HA 0.638 4.958 4.320 -0.000 0.000 0.268 135 K C 0.314 176.892 176.600 -0.036 0.000 0.983 135 K CA -0.548 55.743 56.287 0.007 0.000 0.893 135 K CB 1.387 33.872 32.500 -0.024 0.000 1.066 135 K HN 0.857 nan 8.250 nan 0.000 0.450 136 G N 1.134 109.836 108.800 -0.163 0.000 2.685 136 G HA2 0.525 4.485 3.960 -0.000 0.000 0.298 136 G HA3 0.525 4.485 3.960 -0.000 0.000 0.298 136 G C -1.359 173.147 174.900 -0.657 0.000 1.277 136 G CA -0.647 44.054 45.100 -0.665 0.000 0.986 136 G HN 0.525 nan 8.290 nan 0.000 0.487 137 R N -0.430 119.692 120.500 -0.630 0.000 2.599 137 R HA 0.638 4.978 4.340 -0.000 0.000 0.295 137 R C -1.626 174.525 176.300 -0.248 0.000 0.963 137 R CA -0.441 55.488 56.100 -0.284 0.000 0.883 137 R CB 2.126 32.404 30.300 -0.036 0.000 1.171 137 R HN 0.328 nan 8.270 nan 0.000 0.450 138 V N 2.939 122.801 119.914 -0.087 0.000 2.604 138 V HA 0.500 4.620 4.120 -0.000 0.000 0.305 138 V C -0.326 175.777 176.094 0.015 0.000 1.043 138 V CA -0.683 61.645 62.300 0.047 0.000 0.888 138 V CB 2.077 34.011 31.823 0.185 0.000 0.995 138 V HN 0.985 nan 8.190 nan 0.000 0.429 139 T N 0.720 115.280 114.554 0.010 0.000 2.863 139 T HA 0.946 5.296 4.350 -0.000 0.000 0.285 139 T C -0.053 174.566 174.700 -0.135 0.000 1.009 139 T CA -0.195 61.851 62.100 -0.091 0.000 0.989 139 T CB 2.030 70.826 68.868 -0.119 0.000 1.004 139 T HN 1.278 nan 8.240 nan 0.000 0.455 140 G N 0.446 109.073 108.800 -0.289 0.000 2.427 140 G HA2 0.510 4.470 3.960 -0.000 0.000 0.306 140 G HA3 0.510 4.470 3.960 -0.000 0.000 0.306 140 G C -2.311 172.213 174.900 -0.627 0.000 1.280 140 G CA -1.176 43.697 45.100 -0.378 0.000 0.837 140 G HN 0.689 nan 8.290 nan 0.000 0.482 141 W N 0.308 121.610 121.300 0.003 0.000 2.551 141 W HA 0.598 5.258 4.660 -0.001 0.000 0.330 141 W C 0.773 177.294 176.519 0.003 0.000 1.063 141 W CA -0.172 57.168 57.345 -0.008 0.000 1.222 141 W CB 1.465 30.916 29.460 -0.014 0.000 1.349 141 W HN 0.817 nan 8.180 nan 0.000 0.536 142 G N 2.420 111.328 108.800 0.180 0.000 2.414 142 G HA2 0.313 4.272 3.960 -0.000 0.000 0.236 142 G HA3 0.313 4.272 3.960 -0.000 0.000 0.236 142 G C -0.482 174.492 174.900 0.124 0.000 1.293 142 G CA 0.420 45.589 45.100 0.115 0.000 0.869 142 G HN 0.577 nan 8.290 nan 0.000 0.556 154 V N 3.023 122.975 119.914 0.062 0.000 2.975 154 V HA 0.825 4.944 4.120 -0.000 0.000 0.318 154 V C 0.328 176.315 176.094 -0.179 0.000 1.077 154 V CA -1.151 61.094 62.300 -0.092 0.000 1.000 154 V CB 1.353 32.958 31.823 -0.363 0.000 1.066 154 V HN 0.871 nan 8.190 nan 0.000 0.452 155 L N 2.792 123.688 121.223 -0.546 0.000 2.578 155 L HA 0.199 4.539 4.340 -0.000 0.000 0.279 155 L C 0.324 176.921 176.870 -0.456 0.000 1.227 155 L CA 1.192 55.501 54.840 -0.885 0.000 0.900 155 L CB -0.156 41.422 42.059 -0.801 0.000 1.144 155 L HN 0.845 nan 8.230 nan 0.000 0.496 156 Q N 3.584 123.140 119.800 -0.407 0.000 2.215 156 Q HA 0.618 4.958 4.340 -0.000 0.000 0.256 156 Q C -1.062 174.834 176.000 -0.175 0.000 0.972 156 Q CA -0.550 55.132 55.803 -0.202 0.000 0.889 156 Q CB 2.319 30.988 28.738 -0.115 0.000 1.281 156 Q HN 0.570 nan 8.270 nan 0.000 0.456 157 V N 0.845 120.702 119.914 -0.095 0.000 2.925 157 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 157 V C -1.441 174.645 176.094 -0.013 0.000 1.104 157 V CA -0.684 61.577 62.300 -0.065 0.000 0.954 157 V CB 2.330 34.110 31.823 -0.071 0.000 1.022 157 V HN 0.595 nan 8.190 nan 0.000 0.427 158 V N 2.905 122.824 119.914 0.010 0.000 2.932 158 V HA 0.734 4.854 4.120 -0.000 0.000 0.307 158 V C -1.142 174.980 176.094 0.046 0.000 1.147 158 V CA -0.877 61.456 62.300 0.055 0.000 0.951 158 V CB 2.268 34.147 31.823 0.093 0.000 1.031 158 V HN 0.826 nan 8.190 nan 0.000 0.426 159 N N 3.674 122.423 118.700 0.082 0.000 2.408 159 N HA 0.791 5.531 4.740 -0.000 0.000 0.280 159 N C -1.081 174.467 175.510 0.064 0.000 1.002 159 N CA -0.244 52.833 53.050 0.044 0.000 0.907 159 N CB 2.147 40.675 38.487 0.068 0.000 1.161 159 N HN 0.762 nan 8.380 nan 0.000 0.488 160 L N 2.518 123.712 121.223 -0.048 0.000 2.401 160 L HA 0.594 4.934 4.340 -0.000 0.000 0.266 160 L C -2.414 174.376 176.870 -0.134 0.000 0.991 160 L CA -1.914 52.831 54.840 -0.158 0.000 0.818 160 L CB 3.012 45.076 42.059 0.007 0.000 1.321 160 L HN 0.255 nan 8.230 nan 0.000 0.413 161 P HA 0.302 nan 4.420 nan 0.000 0.290 161 P C -0.539 176.700 177.300 -0.101 0.000 1.276 161 P CA -0.332 62.677 63.100 -0.151 0.000 0.808 161 P CB 1.385 32.958 31.700 -0.212 0.000 0.966 162 I N 2.436 122.981 120.570 -0.042 0.000 2.692 162 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 162 I C 0.678 176.692 176.117 -0.172 0.000 1.159 162 I CA -0.191 61.038 61.300 -0.119 0.000 1.423 162 I CB 0.618 38.512 38.000 -0.178 0.000 1.380 162 I HN 0.070 nan 8.210 nan 0.000 0.580 163 V N 5.716 125.481 119.914 -0.248 0.000 2.612 163 V HA 0.173 4.293 4.120 -0.000 0.000 0.301 163 V C 0.146 176.119 176.094 -0.200 0.000 1.046 163 V CA -0.911 61.210 62.300 -0.298 0.000 0.946 163 V CB 1.507 32.957 31.823 -0.622 0.000 1.003 163 V HN 0.682 nan 8.190 nan 0.000 0.459 164 E N 2.530 122.644 120.200 -0.144 0.000 2.502 164 E HA -0.029 4.321 4.350 -0.000 0.000 0.261 164 E C 0.987 177.547 176.600 -0.067 0.000 0.974 164 E CA 0.015 56.362 56.400 -0.087 0.000 0.936 164 E CB 0.817 30.486 29.700 -0.052 0.000 0.926 164 E HN 0.491 nan 8.360 nan 0.000 0.459 165 R N 3.854 124.334 120.500 -0.034 0.000 2.091 165 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 165 R C -0.796 175.523 176.300 0.031 0.000 1.136 165 R CA 1.530 57.635 56.100 0.008 0.000 0.959 165 R CB -0.706 29.608 30.300 0.024 0.000 0.856 165 R HN 0.386 nan 8.270 nan 0.000 0.437 166 P HA -0.105 nan 4.420 nan 0.000 0.217 166 P C 1.174 178.508 177.300 0.056 0.000 1.150 166 P CA 0.995 64.118 63.100 0.039 0.000 0.832 166 P CB 0.114 31.830 31.700 0.027 0.000 0.787 167 V N -0.659 119.279 119.914 0.040 0.000 2.379 167 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 167 V C 2.608 178.769 176.094 0.112 0.000 1.044 167 V CA 1.845 64.186 62.300 0.069 0.000 1.036 167 V CB -1.435 30.405 31.823 0.028 0.000 0.664 167 V HN 0.273 nan 8.190 nan 0.000 0.453 168 c N 0.692 119.323 118.600 0.051 0.000 2.413 168 c HA -0.192 4.378 4.570 -0.000 0.000 0.276 168 c C 2.845 177.103 174.090 0.281 0.000 1.236 168 c CA 1.520 57.925 56.329 0.127 0.000 1.735 168 c CB -0.987 41.558 42.510 0.058 0.000 2.031 168 c HN 0.559 nan 8.230 nan 0.000 0.474 169 K N 0.166 120.682 120.400 0.194 0.000 2.103 169 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 169 K C 1.477 178.174 176.600 0.162 0.000 1.048 169 K CA 1.859 58.251 56.287 0.176 0.000 0.930 169 K CB -0.289 32.281 32.500 0.116 0.000 0.716 169 K HN 0.576 nan 8.250 nan 0.000 0.444 170 D N 0.054 120.544 120.400 0.152 0.000 2.347 170 D HA -0.013 4.627 4.640 -0.000 0.000 0.215 170 D C 1.014 177.413 176.300 0.164 0.000 0.976 170 D CA 0.719 54.798 54.000 0.132 0.000 0.884 170 D CB 0.279 41.144 40.800 0.109 0.000 0.915 170 D HN -0.018 nan 8.370 nan 0.000 0.526 171 S N -0.588 115.261 115.700 0.247 0.000 2.605 171 S HA 0.067 4.536 4.470 -0.000 0.000 0.217 171 S C 0.763 175.533 174.600 0.283 0.000 0.958 171 S CA -0.036 58.331 58.200 0.278 0.000 0.919 171 S CB 0.704 64.158 63.200 0.424 0.000 0.780 171 S HN 0.165 nan 8.310 nan 0.000 0.507 172 T N 0.739 115.431 114.554 0.229 0.000 2.853 172 T HA 0.327 4.677 4.350 -0.000 0.000 0.311 172 T C 0.425 175.167 174.700 0.069 0.000 1.307 172 T CA -0.863 61.322 62.100 0.142 0.000 1.019 172 T CB 1.243 70.150 68.868 0.066 0.000 1.264 172 T HN 0.224 nan 8.240 nan 0.000 0.497 173 R N 2.189 122.699 120.500 0.017 0.000 2.276 173 R HA 0.259 4.599 4.340 -0.000 0.000 0.196 173 R C 0.649 176.923 176.300 -0.045 0.000 0.961 173 R CA -0.073 56.021 56.100 -0.010 0.000 1.024 173 R CB -0.081 30.205 30.300 -0.024 0.000 0.940 173 R HN 0.384 nan 8.270 nan 0.000 0.480 174 I N 2.796 123.320 120.570 -0.077 0.000 2.634 174 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 174 I C 0.546 176.638 176.117 -0.042 0.000 1.124 174 I CA -0.327 60.895 61.300 -0.130 0.000 1.417 174 I CB 0.620 38.464 38.000 -0.261 0.000 1.396 174 I HN 0.212 nan 8.210 nan 0.000 0.571 175 R N 6.067 126.536 120.500 -0.052 0.000 2.288 175 R HA 0.246 4.586 4.340 -0.000 0.000 0.330 175 R C -0.695 175.634 176.300 0.049 0.000 1.069 175 R CA -0.537 55.561 56.100 -0.003 0.000 0.941 175 R CB 0.287 30.570 30.300 -0.029 0.000 0.998 175 R HN 0.364 nan 8.270 nan 0.000 0.452 176 I N 5.110 125.740 120.570 0.100 0.000 2.371 176 I HA 0.079 4.249 4.170 -0.000 0.000 0.290 176 I C 1.052 177.238 176.117 0.115 0.000 1.028 176 I CA 0.022 61.418 61.300 0.160 0.000 1.345 176 I CB 0.808 38.933 38.000 0.208 0.000 1.407 176 I HN 0.701 nan 8.210 nan 0.000 0.501 177 T N 1.091 115.714 114.554 0.116 0.000 2.936 177 T HA 0.313 4.663 4.350 -0.000 0.000 0.282 177 T C 0.719 175.471 174.700 0.088 0.000 1.003 177 T CA -0.686 61.459 62.100 0.075 0.000 1.005 177 T CB 1.601 70.497 68.868 0.047 0.000 1.097 177 T HN 0.445 nan 8.240 nan 0.000 0.532 178 D N 0.509 120.938 120.400 0.049 0.000 2.378 178 D HA -0.031 4.609 4.640 -0.000 0.000 0.222 178 D C 0.903 177.217 176.300 0.024 0.000 0.980 178 D CA 0.549 54.572 54.000 0.037 0.000 0.907 178 D CB -0.128 40.666 40.800 -0.010 0.000 0.899 178 D HN 0.472 nan 8.370 nan 0.000 0.527 179 N N -0.022 118.706 118.700 0.047 0.000 2.314 179 N HA 0.099 4.838 4.740 -0.000 0.000 0.200 179 N C 0.209 175.842 175.510 0.206 0.000 1.135 179 N CA 0.203 53.294 53.050 0.069 0.000 0.835 179 N CB 0.595 39.090 38.487 0.014 0.000 0.989 179 N HN 0.274 nan 8.380 nan 0.000 0.478 180 M N -0.008 119.737 119.600 0.241 0.000 2.593 180 M HA 0.498 4.978 4.480 -0.000 0.000 0.290 180 M C -1.119 175.365 176.300 0.306 0.000 1.244 180 M CA -1.050 54.388 55.300 0.230 0.000 0.857 180 M CB 2.595 35.316 32.600 0.201 0.000 1.738 180 M HN -0.046 nan 8.290 nan 0.000 0.461 181 F N -0.731 119.256 119.950 0.062 0.000 2.685 181 F HA 0.934 5.460 4.527 -0.000 0.000 0.315 181 F C -1.757 173.957 175.800 -0.144 0.000 1.126 181 F CA -1.346 56.614 58.000 -0.067 0.000 0.950 181 F CB 1.039 39.920 39.000 -0.198 0.000 1.360 181 F HN 0.694 nan 8.300 nan 0.000 0.469 182 c N 1.210 119.790 118.600 -0.033 0.000 2.994 182 c HA 1.027 5.597 4.570 -0.000 0.000 0.305 182 c C -0.388 173.531 174.090 -0.285 0.000 1.251 182 c CA -0.549 55.551 56.329 -0.381 0.000 1.478 182 c CB 0.811 42.879 42.510 -0.737 0.000 1.922 182 c HN 1.291 nan 8.230 nan 0.000 0.472 183 A N 0.435 123.093 122.820 -0.271 0.000 2.572 183 A HA 0.808 5.128 4.320 -0.000 0.000 0.295 183 A C -1.734 175.822 177.584 -0.047 0.000 1.072 183 A CA -0.425 51.503 52.037 -0.182 0.000 0.691 183 A CB 0.681 19.635 19.000 -0.077 0.000 1.291 183 A HN 0.746 nan 8.150 nan 0.000 0.404 184 Y N 1.730 122.165 120.300 0.224 0.000 2.301 184 Y HA 0.243 4.793 4.550 -0.000 0.000 0.328 184 Y C 1.878 177.896 175.900 0.198 0.000 1.242 184 Y CA -0.258 57.950 58.100 0.180 0.000 1.323 184 Y CB 0.959 39.483 38.460 0.106 0.000 1.266 184 Y HN 0.732 nan 8.280 nan 0.000 0.527 185 K N 0.943 121.567 120.400 0.374 0.000 2.097 185 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 185 K C -0.018 176.668 176.600 0.143 0.000 1.049 185 K CA 1.109 57.535 56.287 0.231 0.000 0.933 185 K CB -0.383 32.232 32.500 0.192 0.000 0.717 185 K HN 0.512 nan 8.250 nan 0.000 0.442 186 K N 2.584 122.959 120.400 -0.040 0.000 2.079 186 K HA 0.070 4.390 4.320 -0.000 0.000 0.255 186 K C -0.076 176.491 176.600 -0.055 0.000 1.114 186 K CA 0.088 56.358 56.287 -0.029 0.000 1.056 186 K CB 0.257 32.746 32.500 -0.018 0.000 1.176 186 K HN 0.028 nan 8.250 nan 0.000 0.353 187 R N 0.693 121.162 120.500 -0.052 0.000 2.668 187 R HA 0.294 4.634 4.340 -0.000 0.000 0.279 187 R C 0.536 176.871 176.300 0.059 0.000 0.976 187 R CA -0.752 55.297 56.100 -0.084 0.000 0.978 187 R CB 1.339 31.517 30.300 -0.202 0.000 1.133 187 R HN 0.582 nan 8.270 nan 0.000 0.484 188 G N 0.575 109.438 108.800 0.106 0.000 2.594 188 G HA2 0.172 4.132 3.960 -0.000 0.000 0.243 188 G HA3 0.172 4.132 3.960 -0.000 0.000 0.243 188 G C -0.581 174.435 174.900 0.193 0.000 1.229 188 G CA -0.081 45.101 45.100 0.137 0.000 0.843 188 G HN 0.438 nan 8.290 nan 0.000 0.578 189 D N -0.655 119.831 120.400 0.144 0.000 2.756 189 D HA 0.511 5.151 4.640 -0.000 0.000 0.226 189 D C -0.221 176.156 176.300 0.128 0.000 1.186 189 D CA -0.148 53.940 54.000 0.146 0.000 0.845 189 D CB 2.223 43.093 40.800 0.116 0.000 1.610 189 D HN 0.594 nan 8.370 nan 0.000 0.465 190 A N 0.739 123.646 122.820 0.144 0.000 2.304 190 A HA 0.641 4.960 4.320 -0.000 0.000 0.301 190 A C -0.192 177.448 177.584 0.094 0.000 1.132 190 A CA -0.304 51.814 52.037 0.136 0.000 0.819 190 A CB 0.578 19.701 19.000 0.205 0.000 1.094 190 A HN 0.658 nan 8.150 nan 0.000 0.492 191 c N 0.373 119.024 118.600 0.084 0.000 2.771 191 c HA 0.529 5.099 4.570 -0.000 0.000 0.333 191 c C 1.793 175.933 174.090 0.082 0.000 1.267 191 c CA -0.218 56.160 56.329 0.080 0.000 1.721 191 c CB 1.601 44.161 42.510 0.084 0.000 2.222 191 c HN 1.117 nan 8.230 nan 0.000 0.485 192 E N 1.200 121.457 120.200 0.095 0.000 2.130 192 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 192 E C 2.005 178.678 176.600 0.122 0.000 0.998 192 E CA 2.126 58.595 56.400 0.116 0.000 0.806 192 E CB -0.490 29.277 29.700 0.113 0.000 0.738 192 E HN 0.909 nan 8.360 nan 0.000 0.459 193 G N -0.206 108.657 108.800 0.104 0.000 2.559 193 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 193 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 193 G C 0.866 175.836 174.900 0.116 0.000 1.126 193 G CA 0.808 45.970 45.100 0.104 0.000 0.778 193 G HN 0.236 nan 8.290 nan 0.000 0.543 194 D N 0.508 120.976 120.400 0.113 0.000 2.339 194 D HA 0.092 4.732 4.640 -0.000 0.000 0.217 194 D C 0.933 177.300 176.300 0.112 0.000 1.050 194 D CA 0.060 54.128 54.000 0.113 0.000 0.856 194 D CB 0.274 41.135 40.800 0.101 0.000 0.922 194 D HN 0.052 nan 8.370 nan 0.000 0.518 195 S N -0.312 115.465 115.700 0.127 0.000 2.571 195 S HA 0.217 4.687 4.470 -0.000 0.000 0.298 195 S C 1.636 176.287 174.600 0.085 0.000 1.280 195 S CA 0.959 59.252 58.200 0.156 0.000 1.052 195 S CB 0.818 64.200 63.200 0.303 0.000 0.799 195 S HN 0.527 nan 8.310 nan 0.000 0.501 196 G N 2.163 111.011 108.800 0.080 0.000 2.284 196 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.247 196 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.247 196 G C 0.443 175.412 174.900 0.114 0.000 1.012 196 G CA 0.053 45.187 45.100 0.056 0.000 0.618 196 G HN 1.159 nan 8.290 nan 0.000 0.521 197 G N 1.190 110.071 108.800 0.134 0.000 2.606 197 G HA2 0.585 4.545 3.960 -0.000 0.000 0.252 197 G HA3 0.585 4.545 3.960 -0.000 0.000 0.252 197 G C -1.887 173.143 174.900 0.217 0.000 1.206 197 G CA -0.142 45.057 45.100 0.164 0.000 0.861 197 G HN 0.402 nan 8.290 nan 0.000 0.561 198 P HA 0.310 nan 4.420 nan 0.000 0.284 198 P C -1.436 176.053 177.300 0.315 0.000 1.258 198 P CA -0.545 62.713 63.100 0.264 0.000 0.824 198 P CB 1.536 33.362 31.700 0.210 0.000 1.038 199 F N 4.127 124.187 119.950 0.183 0.000 2.382 199 F HA 0.386 4.914 4.527 0.000 0.000 0.361 199 F C -0.577 175.293 175.800 0.116 0.000 1.109 199 F CA -0.707 57.365 58.000 0.120 0.000 1.031 199 F CB 0.748 39.738 39.000 -0.017 0.000 1.234 199 F HN 0.163 nan 8.300 nan 0.000 0.445 200 V N 4.216 124.099 119.914 -0.052 0.000 2.881 200 V HA 0.728 4.848 4.120 -0.000 0.000 0.316 200 V C -0.662 175.481 176.094 0.081 0.000 1.070 200 V CA -0.889 61.466 62.300 0.093 0.000 0.976 200 V CB 2.067 33.990 31.823 0.166 0.000 1.038 200 V HN 0.815 nan 8.190 nan 0.000 0.446 201 M N 2.472 122.185 119.600 0.188 0.000 2.446 201 M HA 0.512 4.992 4.480 -0.000 0.000 0.294 201 M C -0.945 175.288 176.300 -0.111 0.000 1.158 201 M CA -0.525 54.806 55.300 0.052 0.000 0.899 201 M CB 2.758 35.375 32.600 0.028 0.000 1.687 201 M HN 0.802 nan 8.290 nan 0.000 0.455 202 K N 1.307 121.389 120.400 -0.530 0.000 2.234 202 K HA 0.389 4.709 4.320 -0.000 0.000 0.277 202 K C 0.221 176.587 176.600 -0.390 0.000 1.038 202 K CA -0.135 55.625 56.287 -0.877 0.000 0.888 202 K CB 1.567 33.130 32.500 -1.562 0.000 1.091 202 K HN 0.751 nan 8.250 nan 0.000 0.467 203 S N 3.793 119.378 115.700 -0.191 0.000 2.154 203 S HA -0.156 4.313 4.470 -0.000 0.000 0.154 203 S C 0.758 175.282 174.600 -0.126 0.000 1.392 203 S CA 1.400 59.550 58.200 -0.083 0.000 2.418 203 S CB -0.276 62.977 63.200 0.088 0.000 0.325 203 S HN 1.011 nan 8.310 nan 0.000 0.348 204 N N 1.823 120.518 118.700 -0.007 0.000 2.231 204 N HA -0.305 4.434 4.740 -0.000 0.000 0.232 204 N C -0.128 175.370 175.510 -0.020 0.000 1.357 204 N CA 1.572 54.624 53.050 0.004 0.000 0.795 204 N CB -2.318 36.195 38.487 0.043 0.000 1.266 204 N HN 0.610 nan 8.380 nan 0.000 0.616 205 N N -1.927 116.736 118.700 -0.061 0.000 2.708 205 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 205 N C -0.779 174.644 175.510 -0.146 0.000 1.097 205 N CA 1.327 54.305 53.050 -0.119 0.000 0.710 205 N CB -1.031 37.413 38.487 -0.073 0.000 1.032 205 N HN 0.700 nan 8.380 nan 0.000 0.551 206 R N -1.081 119.334 120.500 -0.142 0.000 2.598 206 R HA 0.411 4.751 4.340 -0.000 0.000 0.279 206 R C -0.249 175.851 176.300 -0.334 0.000 0.984 206 R CA -0.552 55.433 56.100 -0.193 0.000 0.999 206 R CB 0.771 30.902 30.300 -0.281 0.000 1.114 206 R HN 0.050 nan 8.270 nan 0.000 0.493 207 W N 1.566 122.694 121.300 -0.287 0.000 2.351 207 W HA 0.301 4.961 4.660 -0.001 0.000 0.311 207 W C -0.579 175.610 176.519 -0.552 0.000 1.168 207 W CA 0.015 57.174 57.345 -0.309 0.000 1.200 207 W CB 0.610 29.861 29.460 -0.350 0.000 1.221 207 W HN 0.388 nan 8.180 nan 0.000 0.519 208 Y N 1.287 121.568 120.300 -0.032 0.000 2.409 208 Y HA 0.228 4.778 4.550 0.000 0.000 0.343 208 Y C 0.170 176.046 175.900 -0.041 0.000 0.973 208 Y CA -1.315 56.744 58.100 -0.068 0.000 1.064 208 Y CB 1.837 40.263 38.460 -0.056 0.000 1.207 208 Y HN 0.296 nan 8.280 nan 0.000 0.452 209 Q N 3.528 123.387 119.800 0.097 0.000 2.361 209 Q HA 0.199 4.539 4.340 -0.000 0.000 0.250 209 Q C 0.059 176.186 176.000 0.212 0.000 1.023 209 Q CA -0.360 55.513 55.803 0.118 0.000 0.915 209 Q CB 0.614 29.389 28.738 0.062 0.000 1.238 209 Q HN 0.768 nan 8.270 nan 0.000 0.451 210 M N 1.840 121.601 119.600 0.268 0.000 2.486 210 M HA 0.263 4.743 4.480 -0.000 0.000 0.264 210 M C 0.744 177.240 176.300 0.327 0.000 1.125 210 M CA 0.541 55.975 55.300 0.223 0.000 1.144 210 M CB 0.122 32.794 32.600 0.121 0.000 1.353 210 M HN 0.567 nan 8.290 nan 0.000 0.466 211 G N 0.169 109.229 108.800 0.432 0.000 2.708 211 G HA2 0.730 4.690 3.960 -0.000 0.000 0.289 211 G HA3 0.730 4.690 3.960 -0.000 0.000 0.289 211 G C -1.522 173.593 174.900 0.360 0.000 1.416 211 G CA -0.614 44.716 45.100 0.384 0.000 0.829 211 G HN 0.126 nan 8.290 nan 0.000 0.480 212 I N 0.553 121.301 120.570 0.297 0.000 2.466 212 I HA 0.265 4.434 4.170 -0.000 0.000 0.289 212 I C -0.092 176.137 176.117 0.187 0.000 1.026 212 I CA -1.059 60.397 61.300 0.259 0.000 1.078 212 I CB 2.373 40.488 38.000 0.191 0.000 1.249 212 I HN 0.138 nan 8.210 nan 0.000 0.429 213 V N 4.994 124.996 119.914 0.147 0.000 2.458 213 V HA -0.054 4.065 4.120 -0.000 0.000 0.287 213 V C 1.086 177.159 176.094 -0.035 0.000 1.009 213 V CA 0.691 62.891 62.300 -0.168 0.000 1.091 213 V CB 0.874 32.671 31.823 -0.043 0.000 0.960 213 V HN 0.969 nan 8.190 nan 0.000 0.476 214 S N 4.791 120.418 115.700 -0.122 0.000 2.452 214 S HA 0.182 4.652 4.470 -0.000 0.000 0.225 214 S C 0.031 174.813 174.600 0.303 0.000 1.057 214 S CA 0.341 58.658 58.200 0.196 0.000 0.949 214 S CB 0.288 63.641 63.200 0.254 0.000 0.836 214 S HN 0.901 nan 8.310 nan 0.000 0.518 215 W N -0.982 120.265 121.300 -0.088 0.000 3.275 215 W HA 0.668 5.328 4.660 -0.000 0.000 0.306 215 W C -0.861 175.667 176.519 0.015 0.000 1.259 215 W CA -0.754 56.552 57.345 -0.065 0.000 1.194 215 W CB 0.178 29.568 29.460 -0.117 0.000 1.375 215 W HN 0.123 nan 8.180 nan 0.000 0.564 216 G N 0.964 109.872 108.800 0.179 0.000 2.590 216 G HA2 0.482 4.442 3.960 -0.000 0.000 0.310 216 G HA3 0.482 4.442 3.960 -0.000 0.000 0.310 216 G C -0.546 174.490 174.900 0.227 0.000 1.347 216 G CA -0.693 44.469 45.100 0.104 0.000 0.963 216 G HN 0.701 nan 8.290 nan 0.000 0.494 217 E N 1.272 121.620 120.200 0.245 0.000 2.476 217 E HA 0.144 4.494 4.350 -0.000 0.000 0.199 217 E C 1.417 178.094 176.600 0.129 0.000 1.021 217 E CA -0.099 56.442 56.400 0.235 0.000 0.907 217 E CB 1.155 31.049 29.700 0.324 0.000 0.974 217 E HN 0.514 nan 8.360 nan 0.000 0.489 221 R N 1.706 122.234 120.500 0.047 0.000 2.159 221 R HA -0.168 4.172 4.340 -0.000 0.000 0.354 221 R C 0.002 176.324 176.300 0.037 0.000 0.982 221 R CA 1.548 57.675 56.100 0.044 0.000 1.011 221 R CB -0.391 29.945 30.300 0.059 0.000 0.725 221 R HN 0.597 nan 8.270 nan 0.000 0.416 222 D N 0.147 120.565 120.400 0.031 0.000 2.324 222 D HA 0.106 4.746 4.640 -0.000 0.000 0.235 222 D C 1.156 177.465 176.300 0.015 0.000 1.095 222 D CA 0.813 54.825 54.000 0.020 0.000 0.871 222 D CB -0.132 40.678 40.800 0.017 0.000 0.906 222 D HN 0.506 nan 8.370 nan 0.000 0.522 223 G N 0.164 108.982 108.800 0.030 0.000 2.553 223 G HA2 0.127 4.087 3.960 -0.000 0.000 0.278 223 G HA3 0.127 4.087 3.960 -0.000 0.000 0.278 223 G C 0.935 175.807 174.900 -0.047 0.000 1.349 223 G CA -0.285 44.833 45.100 0.029 0.000 1.037 223 G HN 0.008 nan 8.290 nan 0.000 0.508 224 K N -1.473 118.852 120.400 -0.125 0.000 2.266 224 K HA 0.192 4.512 4.320 -0.000 0.000 0.209 224 K C -0.099 176.184 176.600 -0.529 0.000 1.065 224 K CA 0.502 56.513 56.287 -0.461 0.000 0.946 224 K CB 0.330 32.304 32.500 -0.876 0.000 1.069 224 K HN 0.529 nan 8.250 nan 0.000 0.472 225 Y N -0.072 120.244 120.300 0.026 0.000 2.650 225 Y HA 0.528 5.078 4.550 -0.000 0.000 0.331 225 Y C 0.543 176.298 175.900 -0.241 0.000 1.082 225 Y CA -1.523 56.479 58.100 -0.164 0.000 1.171 225 Y CB 1.235 39.449 38.460 -0.411 0.000 1.326 225 Y HN -0.038 nan 8.280 nan 0.000 0.513 226 G N 0.261 108.965 108.800 -0.160 0.000 2.389 226 G HA2 0.596 4.556 3.960 -0.000 0.000 0.328 226 G HA3 0.596 4.556 3.960 -0.000 0.000 0.328 226 G C -1.823 172.609 174.900 -0.780 0.000 1.133 226 G CA -0.382 44.533 45.100 -0.309 0.000 0.891 226 G HN 0.299 nan 8.290 nan 0.000 0.485 227 F N 0.171 119.547 119.950 -0.957 0.000 2.495 227 F HA 0.587 5.113 4.527 -0.000 0.000 0.327 227 F C -0.641 174.489 175.800 -1.117 0.000 1.103 227 F CA -0.714 56.644 58.000 -1.070 0.000 0.949 227 F CB 2.198 40.046 39.000 -1.920 0.000 1.142 227 F HN 0.313 nan 8.300 nan 0.000 0.457 228 Y N -0.293 119.574 120.300 -0.721 0.000 2.499 228 Y HA 0.474 5.024 4.550 -0.000 0.000 0.347 228 Y C 0.173 175.786 175.900 -0.480 0.000 0.987 228 Y CA -1.506 56.166 58.100 -0.715 0.000 1.044 228 Y CB 1.647 39.292 38.460 -1.358 0.000 1.245 228 Y HN 0.411 nan 8.280 nan 0.000 0.461 229 T N 2.477 117.010 114.554 -0.035 0.000 2.814 229 T HA -0.009 4.341 4.350 -0.000 0.000 0.297 229 T C -0.257 174.562 174.700 0.199 0.000 0.956 229 T CA -0.165 61.998 62.100 0.106 0.000 1.123 229 T CB -0.195 68.759 68.868 0.144 0.000 0.902 229 T HN 0.453 nan 8.240 nan 0.000 0.528 230 H N 4.643 123.828 119.070 0.191 0.000 3.157 230 H HA 0.151 4.707 4.556 -0.000 0.000 0.260 230 H C 1.066 176.538 175.328 0.240 0.000 1.232 230 H CA -0.520 55.719 56.048 0.318 0.000 1.488 230 H CB -0.075 29.848 29.762 0.268 0.000 1.548 230 H HN 0.389 nan 8.280 nan 0.000 0.487 231 V N 5.934 126.101 119.914 0.421 0.000 2.287 231 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 231 V C 2.230 178.544 176.094 0.366 0.000 1.053 231 V CA 1.926 64.434 62.300 0.348 0.000 1.027 231 V CB -0.893 31.107 31.823 0.295 0.000 0.646 231 V HN 0.588 nan 8.190 nan 0.000 0.447 232 F N 1.230 121.370 119.950 0.317 0.000 2.171 232 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 232 F C 2.546 178.435 175.800 0.149 0.000 1.090 232 F CA 1.541 59.669 58.000 0.215 0.000 1.293 232 F CB -0.352 38.765 39.000 0.194 0.000 1.013 232 F HN -0.038 nan 8.300 nan 0.000 0.486 233 R N 0.338 120.826 120.500 -0.020 0.000 2.193 233 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 233 R C 1.592 177.800 176.300 -0.152 0.000 1.110 233 R CA 1.097 57.033 56.100 -0.273 0.000 0.988 233 R CB -0.634 29.458 30.300 -0.347 0.000 0.871 233 R HN 0.385 nan 8.270 nan 0.000 0.458 234 L N -0.232 120.989 121.223 -0.003 0.000 2.857 234 L HA 0.193 4.533 4.340 -0.000 0.000 0.249 234 L C 1.903 178.869 176.870 0.161 0.000 1.172 234 L CA -0.138 54.770 54.840 0.112 0.000 0.980 234 L CB 0.150 42.317 42.059 0.180 0.000 1.299 234 L HN -0.051 nan 8.230 nan 0.000 0.535 235 K N 0.773 121.180 120.400 0.012 0.000 2.147 235 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 235 K C 2.208 178.816 176.600 0.013 0.000 1.049 235 K CA 1.099 57.402 56.287 0.026 0.000 0.936 235 K CB 0.227 32.718 32.500 -0.014 0.000 0.722 235 K HN 0.022 nan 8.250 nan 0.000 0.446 236 K N -0.321 120.076 120.400 -0.006 0.000 2.057 236 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 236 K C 1.390 178.026 176.600 0.060 0.000 1.049 236 K CA 1.648 57.940 56.287 0.010 0.000 0.931 236 K CB -0.738 31.767 32.500 0.008 0.000 0.714 236 K HN 0.585 nan 8.250 nan 0.000 0.440 237 W N 1.067 122.359 121.300 -0.013 0.000 2.379 237 W HA -0.039 4.621 4.660 -0.000 0.000 0.307 237 W C 1.656 178.145 176.519 -0.049 0.000 1.200 237 W CA 1.228 58.564 57.345 -0.015 0.000 1.297 237 W CB -0.355 29.134 29.460 0.049 0.000 1.140 237 W HN 0.113 nan 8.180 nan 0.000 0.507 238 I N 0.545 121.069 120.570 -0.077 0.000 2.163 238 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 238 I C 2.517 178.362 176.117 -0.453 0.000 1.085 238 I CA 1.995 63.078 61.300 -0.360 0.000 1.347 238 I CB -0.839 37.127 38.000 -0.055 0.000 1.044 238 I HN 0.073 nan 8.210 nan 0.000 0.408 239 Q N 1.321 120.963 119.800 -0.263 0.000 2.124 239 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 239 Q C 2.091 177.914 176.000 -0.295 0.000 0.977 239 Q CA 1.734 57.389 55.803 -0.247 0.000 0.850 239 Q CB -0.225 28.434 28.738 -0.131 0.000 0.901 239 Q HN 0.336 nan 8.270 nan 0.000 0.429 240 K N -0.889 119.337 120.400 -0.290 0.000 2.026 240 K HA -0.122 4.197 4.320 -0.000 0.000 0.208 240 K C 1.826 178.216 176.600 -0.350 0.000 1.048 240 K CA 1.572 57.699 56.287 -0.266 0.000 0.929 240 K CB -0.123 32.262 32.500 -0.191 0.000 0.713 240 K HN 0.149 nan 8.250 nan 0.000 0.439 241 V N 1.814 121.402 119.914 -0.543 0.000 2.295 241 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 241 V C 2.362 178.146 176.094 -0.516 0.000 1.049 241 V CA 1.874 63.876 62.300 -0.497 0.000 1.024 241 V CB -0.337 30.914 31.823 -0.954 0.000 0.648 241 V HN 0.334 nan 8.190 nan 0.000 0.447 242 I N 0.122 120.217 120.570 -0.793 0.000 2.226 242 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 242 I C 2.238 178.138 176.117 -0.361 0.000 1.100 242 I CA 1.568 62.359 61.300 -0.848 0.000 1.374 242 I CB -0.531 36.898 38.000 -0.951 0.000 1.057 242 I HN 0.328 nan 8.210 nan 0.000 0.413 243 D N 0.223 120.438 120.400 -0.309 0.000 2.144 243 D HA -0.215 4.425 4.640 -0.000 0.000 0.200 243 D C 2.091 178.257 176.300 -0.223 0.000 0.978 243 D CA 1.127 55.003 54.000 -0.207 0.000 0.833 243 D CB -0.170 40.520 40.800 -0.182 0.000 0.961 243 D HN 0.431 nan 8.370 nan 0.000 0.470 244 Q N -1.017 118.573 119.800 -0.350 0.000 2.163 244 Q HA -0.025 4.315 4.340 -0.000 0.000 0.198 244 Q C 0.965 176.546 176.000 -0.698 0.000 0.954 244 Q CA 0.800 56.246 55.803 -0.595 0.000 0.851 244 Q CB 0.171 28.365 28.738 -0.906 0.000 0.928 244 Q HN 0.237 nan 8.270 nan 0.000 0.459 245 F N -0.826 119.142 119.950 0.029 0.000 2.682 245 F HA 0.367 4.893 4.527 -0.000 0.000 0.308 245 F C 1.056 177.027 175.800 0.286 0.000 1.093 245 F CA -0.310 57.793 58.000 0.172 0.000 1.244 245 F CB 0.535 39.703 39.000 0.280 0.000 1.052 245 F HN -0.015 nan 8.300 nan 0.000 0.573 246 G N 0.208 109.226 108.800 0.364 0.000 2.616 246 G HA2 0.480 4.440 3.960 -0.000 0.000 0.268 246 G HA3 0.480 4.440 3.960 -0.000 0.000 0.268 246 G C -0.329 174.717 174.900 0.244 0.000 1.213 246 G CA 0.211 45.586 45.100 0.458 0.000 0.926 246 G HN 0.134 nan 8.290 nan 0.000 0.523 247 E N 0.000 120.330 120.200 0.216 0.000 2.725 247 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 247 E CA 0.000 56.471 56.400 0.118 0.000 0.976 247 E CB 0.000 29.749 29.700 0.082 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440