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 2yza_1_A DATA FIRST_RESID 10 DATA SEQUENCE RVKIGHYVLG DTLGVGTFGK VKIGEHQLTG HKVAVKILNR QKIRSLDVVG DATA SEQUENCE KIKREIQNLK LFRHPHIIKL YQVISTPTDF FMVMEYVSGG ELFDYICKHG DATA SEQUENCE RVEEMEARRL FQQILSAVDY CHRHMVVHRD LKPENVLLDA HMNAKIADFG DATA SEQUENCE LSNMMSDXXX XXXXXXXXNY AAPEVISGRL YAGPEVDIWS CGVILYALLC DATA SEQUENCE GTLPFDDEHV PTLFKKIRGG VFYIPEYLNR SVATLLMHML QVDPLKRATI DATA SEQUENCE KDIREHEWFK QDLPSYLFP 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.303 176.300 0.005 0.000 0.893 10 R CA 0.000 56.106 56.100 0.009 0.000 0.921 10 R CB 0.000 30.302 30.300 0.004 0.000 0.687 11 V N 4.249 124.174 119.914 0.018 0.000 2.555 11 V HA 0.269 4.492 4.120 0.172 0.000 0.286 11 V C 0.376 176.462 176.094 -0.012 0.000 1.044 11 V CA 0.130 62.434 62.300 0.007 0.000 1.026 11 V CB 1.309 33.164 31.823 0.053 0.000 0.981 11 V HN 0.569 nan 8.190 nan 0.000 0.480 12 K N 4.395 124.765 120.400 -0.050 0.000 2.324 12 K HA 0.707 5.130 4.320 0.172 0.000 0.253 12 K C -1.405 175.140 176.600 -0.093 0.000 0.932 12 K CA -0.722 55.532 56.287 -0.055 0.000 0.799 12 K CB 1.686 34.147 32.500 -0.065 0.000 1.154 12 K HN 0.611 nan 8.250 nan 0.000 0.425 13 I N 4.289 124.831 120.570 -0.048 0.000 2.466 13 I HA 0.264 4.537 4.170 0.172 0.000 0.279 13 I C 0.709 176.842 176.117 0.027 0.000 1.033 13 I CA -0.257 61.014 61.300 -0.048 0.000 1.123 13 I CB 1.409 39.380 38.000 -0.048 0.000 1.237 13 I HN 1.050 nan 8.210 nan 0.000 0.460 14 G N 5.115 113.866 108.800 -0.082 0.000 2.602 14 G HA2 -0.313 3.750 3.960 0.172 0.000 0.310 14 G HA3 -0.313 3.750 3.960 0.172 0.000 0.310 14 G C 0.747 175.406 174.900 -0.402 0.000 1.183 14 G CA 0.231 45.216 45.100 -0.191 0.000 0.979 14 G HN 0.648 nan 8.290 nan 0.000 0.545 15 H N 0.316 119.148 119.070 -0.397 0.000 2.586 15 H HA 0.244 4.903 4.556 0.172 0.000 0.273 15 H C 0.238 175.185 175.328 -0.635 0.000 0.997 15 H CA 0.294 55.943 56.048 -0.666 0.000 1.177 15 H CB 0.244 29.231 29.762 -1.292 0.000 1.471 15 H HN 0.414 nan 8.280 nan 0.000 0.538 16 Y N 1.008 121.234 120.300 -0.124 0.000 2.365 16 Y HA 0.220 4.873 4.550 0.173 0.000 0.340 16 Y C 0.394 176.259 175.900 -0.060 0.000 1.016 16 Y CA -0.497 57.568 58.100 -0.059 0.000 1.196 16 Y CB 1.003 39.458 38.460 -0.008 0.000 1.167 16 Y HN -0.245 nan 8.280 nan 0.000 0.509 17 V N 5.974 125.932 119.914 0.073 0.000 2.350 17 V HA 0.193 4.416 4.120 0.172 0.000 0.276 17 V C 0.090 176.211 176.094 0.045 0.000 1.028 17 V CA -0.923 61.397 62.300 0.033 0.000 0.860 17 V CB 0.863 32.688 31.823 0.003 0.000 0.990 17 V HN 0.619 nan 8.190 nan 0.000 0.453 18 L N 5.161 126.410 121.223 0.043 0.000 2.418 18 L HA 0.441 4.884 4.340 0.172 0.000 0.274 18 L C 1.140 178.028 176.870 0.029 0.000 1.135 18 L CA 0.508 55.375 54.840 0.044 0.000 0.870 18 L CB 0.364 42.464 42.059 0.069 0.000 1.154 18 L HN 0.830 nan 8.230 nan 0.000 0.462 19 G N 2.646 111.457 108.800 0.018 0.000 2.667 19 G HA2 0.097 4.160 3.960 0.172 0.000 0.209 19 G HA3 0.097 4.160 3.960 0.172 0.000 0.209 19 G C -0.211 174.698 174.900 0.014 0.000 1.963 19 G CA -0.290 44.818 45.100 0.013 0.000 0.728 19 G HN 0.465 nan 8.290 nan 0.000 0.807 20 D N 1.333 121.739 120.400 0.010 0.000 2.423 20 D HA 0.268 5.011 4.640 0.172 0.000 0.238 20 D C -0.201 176.109 176.300 0.017 0.000 1.142 20 D CA 0.776 54.786 54.000 0.017 0.000 0.884 20 D CB 0.985 41.799 40.800 0.023 0.000 1.199 20 D HN -0.005 nan 8.370 nan 0.000 0.438 21 T N 2.566 117.132 114.554 0.021 0.000 2.727 21 T HA 0.150 4.603 4.350 0.172 0.000 0.298 21 T C 1.543 176.256 174.700 0.021 0.000 0.942 21 T CA -0.436 61.674 62.100 0.018 0.000 0.997 21 T CB 0.877 69.757 68.868 0.020 0.000 0.917 21 T HN 0.242 nan 8.240 nan 0.000 0.487 22 L N 2.742 123.968 121.223 0.006 0.000 2.044 22 L HA 0.290 4.734 4.340 0.172 0.000 0.205 22 L C 1.203 178.091 176.870 0.029 0.000 1.075 22 L CA 0.844 55.689 54.840 0.007 0.000 0.747 22 L CB 0.057 42.077 42.059 -0.065 0.000 0.903 22 L HN 0.758 nan 8.230 nan 0.000 0.435 23 G N -1.607 107.210 108.800 0.030 0.000 2.732 23 G HA2 0.499 4.562 3.960 0.172 0.000 0.296 23 G HA3 0.499 4.562 3.960 0.172 0.000 0.296 23 G C -2.027 172.910 174.900 0.061 0.000 1.448 23 G CA -0.391 44.748 45.100 0.065 0.000 0.911 23 G HN -0.211 nan 8.290 nan 0.000 0.528 24 V N 0.717 120.663 119.914 0.054 0.000 2.495 24 V HA 0.876 5.099 4.120 0.172 0.000 0.298 24 V C 0.845 176.962 176.094 0.039 0.000 1.031 24 V CA 0.094 62.419 62.300 0.042 0.000 0.871 24 V CB 1.314 33.150 31.823 0.022 0.000 0.988 24 V HN 1.127 nan 8.190 nan 0.000 0.432 25 G N 2.072 110.897 108.800 0.041 0.000 2.887 25 G HA2 0.484 4.547 3.960 0.172 0.000 0.277 25 G HA3 0.484 4.547 3.960 0.172 0.000 0.277 25 G C 0.734 175.572 174.900 -0.104 0.000 1.346 25 G CA 0.278 45.379 45.100 0.002 0.000 1.058 25 G HN 0.595 nan 8.290 nan 0.000 0.535 26 T N -0.041 114.319 114.554 -0.323 0.000 2.942 26 T HA -0.014 4.439 4.350 0.172 0.000 0.265 26 T C 1.841 176.296 174.700 -0.408 0.000 1.062 26 T CA 1.248 63.075 62.100 -0.455 0.000 1.139 26 T CB -0.240 68.207 68.868 -0.702 0.000 0.883 26 T HN 0.336 nan 8.240 nan 0.000 0.468 27 F N 1.457 121.412 119.950 0.009 0.000 2.335 27 F HA 0.457 5.086 4.527 0.170 0.000 0.296 27 F C 1.668 177.472 175.800 0.007 0.000 1.091 27 F CA 0.067 58.071 58.000 0.007 0.000 1.399 27 F CB -0.061 38.939 39.000 0.001 0.000 1.067 27 F HN 0.344 nan 8.300 nan 0.000 0.520 28 G N -0.450 108.447 108.800 0.161 0.000 2.428 28 G HA2 0.470 4.533 3.960 0.172 0.000 0.304 28 G HA3 0.470 4.533 3.960 0.172 0.000 0.304 28 G C -1.713 173.225 174.900 0.064 0.000 1.303 28 G CA -1.104 44.049 45.100 0.088 0.000 0.825 28 G HN -0.090 nan 8.290 nan 0.000 0.484 29 K N -1.046 119.375 120.400 0.036 0.000 2.238 29 K HA 0.737 5.160 4.320 0.172 0.000 0.239 29 K C -1.056 175.563 176.600 0.031 0.000 0.987 29 K CA -0.825 55.481 56.287 0.031 0.000 0.857 29 K CB 2.751 35.259 32.500 0.014 0.000 1.154 29 K HN 0.248 nan 8.250 nan 0.000 0.439 30 V N 2.272 122.199 119.914 0.021 0.000 2.380 30 V HA 0.288 4.511 4.120 0.172 0.000 0.286 30 V C -0.732 175.334 176.094 -0.047 0.000 1.015 30 V CA -0.896 61.389 62.300 -0.026 0.000 0.834 30 V CB 1.056 32.836 31.823 -0.073 0.000 1.009 30 V HN 0.607 nan 8.190 nan 0.000 0.428 31 K N 4.376 124.760 120.400 -0.027 0.000 2.206 31 K HA 0.571 4.994 4.320 0.172 0.000 0.264 31 K C -0.411 176.171 176.600 -0.030 0.000 0.967 31 K CA -0.704 55.577 56.287 -0.010 0.000 0.844 31 K CB 2.917 35.434 32.500 0.029 0.000 1.099 31 K HN 0.689 nan 8.250 nan 0.000 0.441 32 I N 1.691 122.244 120.570 -0.029 0.000 2.471 32 I HA 0.179 4.452 4.170 0.172 0.000 0.286 32 I C -0.050 176.034 176.117 -0.055 0.000 1.079 32 I CA 0.204 61.471 61.300 -0.056 0.000 1.398 32 I CB 0.522 38.491 38.000 -0.053 0.000 1.403 32 I HN 0.652 nan 8.210 nan 0.000 0.530 33 G N 5.866 114.627 108.800 -0.064 0.000 2.400 33 G HA2 0.383 4.446 3.960 0.172 0.000 0.333 33 G HA3 0.383 4.446 3.960 0.172 0.000 0.333 33 G C -1.315 173.615 174.900 0.051 0.000 1.143 33 G CA -0.494 44.616 45.100 0.016 0.000 0.914 33 G HN 0.759 nan 8.290 nan 0.000 0.480 34 E N 0.280 120.558 120.200 0.129 0.000 2.241 34 E HA 0.142 4.595 4.350 0.172 0.000 0.263 34 E C -0.786 175.898 176.600 0.141 0.000 0.882 34 E CA -0.770 55.710 56.400 0.133 0.000 0.769 34 E CB 1.121 30.823 29.700 0.003 0.000 1.185 34 E HN 0.604 nan 8.360 nan 0.000 0.415 35 H N 3.170 122.252 119.070 0.020 0.000 3.125 35 H HA -0.072 4.587 4.556 0.171 0.000 0.310 35 H C 0.643 175.889 175.328 -0.136 0.000 0.980 35 H CA 1.260 57.135 56.048 -0.288 0.000 1.422 35 H CB 1.237 30.823 29.762 -0.294 0.000 1.432 35 H HN 0.717 nan 8.280 nan 0.000 0.577 36 Q N 3.178 122.891 119.800 -0.145 0.000 2.245 36 Q HA -0.071 4.372 4.340 0.172 0.000 0.201 36 Q C 1.332 177.328 176.000 -0.007 0.000 0.955 36 Q CA 0.707 56.480 55.803 -0.051 0.000 0.870 36 Q CB 0.354 29.058 28.738 -0.057 0.000 0.945 36 Q HN 0.545 nan 8.270 nan 0.000 0.461 37 L N -1.020 120.231 121.223 0.047 0.000 2.200 37 L HA 0.012 4.455 4.340 0.172 0.000 0.200 37 L C 2.281 179.153 176.870 0.004 0.000 1.072 37 L CA 1.864 56.708 54.840 0.006 0.000 0.787 37 L CB -0.589 41.407 42.059 -0.106 0.000 0.957 37 L HN 0.346 nan 8.230 nan 0.000 0.459 38 T N -5.150 109.410 114.554 0.010 0.000 3.014 38 T HA 0.316 4.770 4.350 0.172 0.000 0.250 38 T C 1.445 176.125 174.700 -0.033 0.000 1.060 38 T CA 0.490 62.516 62.100 -0.124 0.000 1.040 38 T CB 0.368 69.027 68.868 -0.349 0.000 0.971 38 T HN 0.331 nan 8.240 nan 0.000 0.497 39 G N 1.418 110.243 108.800 0.041 0.000 2.148 39 G HA2 -0.281 3.783 3.960 0.172 0.000 0.254 39 G HA3 -0.281 3.783 3.960 0.172 0.000 0.254 39 G C -0.075 174.871 174.900 0.077 0.000 0.981 39 G CA 0.299 45.429 45.100 0.050 0.000 0.670 39 G HN 1.014 nan 8.290 nan 0.000 0.528 40 H N 1.045 120.127 119.070 0.020 0.000 2.764 40 H HA 0.594 5.254 4.556 0.173 0.000 0.341 40 H C 0.557 176.000 175.328 0.191 0.000 1.072 40 H CA 0.491 56.582 56.048 0.073 0.000 1.444 40 H CB 0.502 30.284 29.762 0.034 0.000 1.458 40 H HN 0.309 nan 8.280 nan 0.000 0.572 41 K N 4.179 124.276 120.400 -0.505 0.000 2.164 41 K HA 0.478 4.901 4.320 0.172 0.000 0.258 41 K C -1.010 175.294 176.600 -0.494 0.000 0.951 41 K CA -1.032 54.966 56.287 -0.481 0.000 0.844 41 K CB 2.059 34.043 32.500 -0.860 0.000 1.099 41 K HN 0.472 nan 8.250 nan 0.000 0.435 42 V N -1.726 117.992 119.914 -0.325 0.000 3.074 42 V HA 0.880 5.103 4.120 0.172 0.000 0.314 42 V C -0.982 175.075 176.094 -0.061 0.000 1.117 42 V CA -1.183 61.022 62.300 -0.159 0.000 1.014 42 V CB 1.774 33.404 31.823 -0.323 0.000 1.057 42 V HN 0.783 nan 8.190 nan 0.000 0.438 43 A N 1.752 124.581 122.820 0.015 0.000 2.273 43 A HA 0.798 5.221 4.320 0.172 0.000 0.315 43 A C -0.624 176.913 177.584 -0.078 0.000 1.256 43 A CA -0.586 51.382 52.037 -0.115 0.000 0.851 43 A CB 1.054 19.803 19.000 -0.418 0.000 1.172 43 A HN 1.254 nan 8.150 nan 0.000 0.508 44 V N 3.727 123.607 119.914 -0.057 0.000 2.328 44 V HA 0.266 4.489 4.120 0.172 0.000 0.278 44 V C 0.364 176.480 176.094 0.036 0.000 1.021 44 V CA -0.567 61.758 62.300 0.042 0.000 0.838 44 V CB 1.247 33.139 31.823 0.115 0.000 0.999 44 V HN 0.867 nan 8.190 nan 0.000 0.447 45 K N 5.671 126.111 120.400 0.066 0.000 2.284 45 K HA 0.485 4.908 4.320 0.172 0.000 0.287 45 K C -0.739 175.863 176.600 0.004 0.000 1.081 45 K CA -0.388 55.935 56.287 0.060 0.000 0.910 45 K CB 0.437 33.005 32.500 0.112 0.000 1.088 45 K HN 0.613 nan 8.250 nan 0.000 0.478 46 I N 6.425 126.960 120.570 -0.059 0.000 2.304 46 I HA 0.198 4.471 4.170 0.172 0.000 0.291 46 I C -0.428 175.612 176.117 -0.128 0.000 1.018 46 I CA -0.558 60.599 61.300 -0.238 0.000 1.260 46 I CB 0.878 38.718 38.000 -0.265 0.000 1.390 46 I HN 0.349 nan 8.210 nan 0.000 0.475 47 L N 6.500 127.658 121.223 -0.108 0.000 2.318 47 L HA 0.383 4.826 4.340 0.172 0.000 0.277 47 L C 0.122 177.017 176.870 0.042 0.000 1.008 47 L CA -0.471 54.399 54.840 0.050 0.000 0.846 47 L CB 0.886 43.042 42.059 0.162 0.000 1.220 47 L HN 0.583 nan 8.230 nan 0.000 0.423 48 N N 3.071 121.776 118.700 0.007 0.000 2.452 48 N HA 0.081 4.924 4.740 0.172 0.000 0.266 48 N C 1.013 176.542 175.510 0.031 0.000 1.175 48 N CA 0.113 53.151 53.050 -0.021 0.000 0.945 48 N CB 1.170 39.648 38.487 -0.015 0.000 1.063 48 N HN 0.605 nan 8.380 nan 0.000 0.472 49 R N 2.692 123.173 120.500 -0.032 0.000 2.091 49 R HA -0.251 4.192 4.340 0.172 0.000 0.238 49 R C 2.167 178.490 176.300 0.040 0.000 1.136 49 R CA 2.433 58.538 56.100 0.008 0.000 0.959 49 R CB -0.440 29.793 30.300 -0.112 0.000 0.856 49 R HN 0.758 nan 8.270 nan 0.000 0.437 50 Q N 1.443 121.250 119.800 0.012 0.000 2.124 50 Q HA -0.138 4.305 4.340 0.172 0.000 0.202 50 Q C 1.949 177.969 176.000 0.034 0.000 0.977 50 Q CA 1.411 57.225 55.803 0.019 0.000 0.850 50 Q CB -0.390 28.351 28.738 0.005 0.000 0.901 50 Q HN 0.171 nan 8.270 nan 0.000 0.429 51 K N 0.065 120.489 120.400 0.040 0.000 2.097 51 K HA -0.006 4.417 4.320 0.172 0.000 0.205 51 K C 2.155 178.805 176.600 0.082 0.000 1.050 51 K CA 1.514 57.831 56.287 0.050 0.000 0.938 51 K CB -0.113 32.414 32.500 0.045 0.000 0.718 51 K HN 0.805 nan 8.250 nan 0.000 0.442 52 I N -2.811 117.824 120.570 0.108 0.000 3.030 52 I HA -0.019 4.255 4.170 0.172 0.000 0.270 52 I C 1.979 178.157 176.117 0.102 0.000 1.211 52 I CA 0.410 61.791 61.300 0.135 0.000 1.479 52 I CB -0.106 37.986 38.000 0.153 0.000 1.105 52 I HN -0.126 nan 8.210 nan 0.000 0.447 53 R N 0.971 121.522 120.500 0.085 0.000 2.090 53 R HA -0.048 4.395 4.340 0.172 0.000 0.228 53 R C 2.541 178.871 176.300 0.052 0.000 1.110 53 R CA 1.396 57.534 56.100 0.063 0.000 0.973 53 R CB -0.321 30.011 30.300 0.054 0.000 0.869 53 R HN 0.401 nan 8.270 nan 0.000 0.440 54 S N 0.847 116.577 115.700 0.050 0.000 2.382 54 S HA -0.013 4.560 4.470 0.172 0.000 0.228 54 S C 1.726 176.353 174.600 0.046 0.000 1.027 54 S CA 0.906 59.130 58.200 0.040 0.000 0.991 54 S CB 0.061 63.281 63.200 0.032 0.000 0.823 54 S HN 0.215 nan 8.310 nan 0.000 0.469 55 L N 0.646 121.910 121.223 0.068 0.000 2.592 55 L HA 0.195 4.638 4.340 0.172 0.000 0.227 55 L C 0.468 177.387 176.870 0.082 0.000 1.127 55 L CA 0.247 55.137 54.840 0.083 0.000 0.884 55 L CB -0.185 41.954 42.059 0.134 0.000 1.065 55 L HN 0.199 nan 8.230 nan 0.000 0.457 56 D N -0.047 120.392 120.400 0.065 0.000 2.800 56 D HA -0.142 4.601 4.640 0.172 0.000 0.232 56 D C 0.644 176.967 176.300 0.038 0.000 1.137 56 D CA 0.954 54.981 54.000 0.045 0.000 0.718 56 D CB -0.723 40.098 40.800 0.034 0.000 1.084 56 D HN 0.233 nan 8.370 nan 0.000 0.432 57 V N -3.926 116.014 119.914 0.042 0.000 3.253 57 V HA 0.261 4.484 4.120 0.172 0.000 0.320 57 V C 1.934 177.998 176.094 -0.051 0.000 1.442 57 V CA 0.097 62.395 62.300 -0.003 0.000 1.097 57 V CB 0.526 32.353 31.823 0.006 0.000 1.008 57 V HN 0.064 nan 8.190 nan 0.000 0.463 58 V N 2.325 122.229 119.914 -0.017 0.000 2.255 58 V HA -0.147 4.076 4.120 0.172 0.000 0.247 58 V C 2.888 178.931 176.094 -0.085 0.000 1.051 58 V CA 2.915 65.196 62.300 -0.032 0.000 1.018 58 V CB -1.368 30.477 31.823 0.037 0.000 0.641 58 V HN 0.619 nan 8.190 nan 0.000 0.445 59 G N -0.074 108.691 108.800 -0.057 0.000 2.476 59 G HA2 -0.358 3.705 3.960 0.172 0.000 0.218 59 G HA3 -0.358 3.705 3.960 0.172 0.000 0.218 59 G C 1.848 176.689 174.900 -0.098 0.000 1.164 59 G CA 1.944 47.005 45.100 -0.066 0.000 0.768 59 G HN 0.583 nan 8.290 nan 0.000 0.560 60 K N 0.715 121.053 120.400 -0.104 0.000 2.032 60 K HA 0.034 4.457 4.320 0.172 0.000 0.209 60 K C 2.419 178.911 176.600 -0.180 0.000 1.048 60 K CA 1.575 57.785 56.287 -0.129 0.000 0.927 60 K CB -0.743 31.678 32.500 -0.131 0.000 0.712 60 K HN 0.440 nan 8.250 nan 0.000 0.441 61 I N 0.479 120.916 120.570 -0.221 0.000 2.142 61 I HA -0.291 3.982 4.170 0.172 0.000 0.240 61 I C 2.709 178.663 176.117 -0.272 0.000 1.078 61 I CA 1.609 62.744 61.300 -0.275 0.000 1.343 61 I CB -0.152 37.662 38.000 -0.310 0.000 1.046 61 I HN 0.328 nan 8.210 nan 0.000 0.405 62 K N 0.554 120.794 120.400 -0.265 0.000 2.059 62 K HA -0.233 4.190 4.320 0.172 0.000 0.212 62 K C 2.271 178.767 176.600 -0.174 0.000 1.050 62 K CA 1.713 57.854 56.287 -0.243 0.000 0.927 62 K CB -0.228 32.168 32.500 -0.174 0.000 0.714 62 K HN 0.311 nan 8.250 nan 0.000 0.447 63 R N 0.610 121.024 120.500 -0.143 0.000 2.115 63 R HA -0.079 4.364 4.340 0.172 0.000 0.226 63 R C 2.147 178.367 176.300 -0.134 0.000 1.100 63 R CA 0.975 57.008 56.100 -0.113 0.000 0.980 63 R CB -0.031 30.216 30.300 -0.088 0.000 0.875 63 R HN 0.320 nan 8.270 nan 0.000 0.445 64 E N 0.648 120.746 120.200 -0.169 0.000 2.106 64 E HA -0.157 4.296 4.350 0.172 0.000 0.192 64 E C 1.949 178.416 176.600 -0.221 0.000 0.984 64 E CA 0.990 57.270 56.400 -0.200 0.000 0.806 64 E CB -0.022 29.547 29.700 -0.218 0.000 0.750 64 E HN 0.316 nan 8.360 nan 0.000 0.458 65 I N 1.134 121.583 120.570 -0.202 0.000 2.142 65 I HA -0.290 3.983 4.170 0.172 0.000 0.240 65 I C 2.561 178.591 176.117 -0.146 0.000 1.078 65 I CA 0.935 62.128 61.300 -0.179 0.000 1.343 65 I CB -0.288 37.606 38.000 -0.177 0.000 1.046 65 I HN 0.069 nan 8.210 nan 0.000 0.405 66 Q N 0.471 120.199 119.800 -0.120 0.000 2.096 66 Q HA -0.251 4.192 4.340 0.172 0.000 0.204 66 Q C 1.955 177.911 176.000 -0.074 0.000 0.982 66 Q CA 1.795 57.552 55.803 -0.076 0.000 0.850 66 Q CB -0.777 27.927 28.738 -0.057 0.000 0.901 66 Q HN 0.490 nan 8.270 nan 0.000 0.422 67 N N 0.484 119.116 118.700 -0.114 0.000 2.084 67 N HA -0.149 4.694 4.740 0.172 0.000 0.190 67 N C 1.599 176.949 175.510 -0.266 0.000 1.030 67 N CA 0.708 53.683 53.050 -0.125 0.000 0.849 67 N CB -0.253 38.139 38.487 -0.158 0.000 1.012 67 N HN 0.102 nan 8.380 nan 0.000 0.423 68 L N 1.126 122.106 121.223 -0.404 0.000 2.141 68 L HA 0.008 4.451 4.340 0.172 0.000 0.209 68 L C 1.951 178.717 176.870 -0.173 0.000 1.094 68 L CA 1.472 56.003 54.840 -0.515 0.000 0.763 68 L CB -0.414 41.403 42.059 -0.404 0.000 0.908 68 L HN 0.107 nan 8.230 nan 0.000 0.437 69 K N -0.720 119.627 120.400 -0.089 0.000 2.089 69 K HA -0.215 4.208 4.320 0.172 0.000 0.210 69 K C 1.952 178.591 176.600 0.065 0.000 1.048 69 K CA 1.934 58.218 56.287 -0.006 0.000 0.926 69 K CB -0.383 32.116 32.500 -0.001 0.000 0.714 69 K HN 0.354 nan 8.250 nan 0.000 0.448 70 L N -0.092 121.196 121.223 0.110 0.000 2.093 70 L HA -0.077 4.366 4.340 0.172 0.000 0.208 70 L C 0.901 177.936 176.870 0.274 0.000 1.085 70 L CA 0.087 55.030 54.840 0.171 0.000 0.755 70 L CB -0.478 41.688 42.059 0.179 0.000 0.904 70 L HN -0.024 nan 8.230 nan 0.000 0.435 71 F N 1.112 121.094 119.950 0.053 0.000 2.642 71 F HA 0.071 4.700 4.527 0.170 0.000 0.371 71 F C 0.929 176.749 175.800 0.033 0.000 1.120 71 F CA 0.270 58.349 58.000 0.131 0.000 1.331 71 F CB -0.025 39.040 39.000 0.109 0.000 1.044 71 F HN -0.027 nan 8.300 nan 0.000 0.594 72 R N 2.710 123.238 120.500 0.046 0.000 2.921 72 R HA 0.243 4.686 4.340 0.172 0.000 0.269 72 R C -1.866 174.238 176.300 -0.327 0.000 1.696 72 R CA -0.238 55.814 56.100 -0.079 0.000 1.161 72 R CB 0.177 30.477 30.300 -0.001 0.000 1.337 72 R HN 0.732 nan 8.270 nan 0.000 0.496 73 H N 4.524 123.319 119.070 -0.458 0.000 2.947 73 H HA 0.307 4.966 4.556 0.172 0.000 0.354 73 H C -2.299 172.837 175.328 -0.320 0.000 1.085 73 H CA -1.907 53.823 56.048 -0.531 0.000 1.253 73 H CB 2.748 31.976 29.762 -0.890 0.000 1.757 73 H HN 0.333 nan 8.280 nan 0.000 0.523 74 P HA -0.005 nan 4.420 nan 0.000 0.239 74 P C 0.295 177.234 177.300 -0.602 0.000 1.184 74 P CA 0.891 63.683 63.100 -0.514 0.000 0.760 74 P CB 0.377 31.701 31.700 -0.627 0.000 0.884 75 H N -1.523 117.647 119.070 0.167 0.000 3.052 75 H HA 0.388 5.047 4.556 0.173 0.000 0.257 75 H C 0.581 175.962 175.328 0.090 0.000 1.193 75 H CA -0.288 55.855 56.048 0.159 0.000 1.072 75 H CB 0.952 30.815 29.762 0.168 0.000 1.685 75 H HN 0.177 nan 8.280 nan 0.000 0.630 76 I N 1.087 121.738 120.570 0.134 0.000 2.646 76 I HA 0.189 4.462 4.170 0.172 0.000 0.299 76 I C 0.013 176.123 176.117 -0.012 0.000 1.036 76 I CA -1.284 60.021 61.300 0.009 0.000 1.074 76 I CB 2.640 40.626 38.000 -0.023 0.000 1.258 76 I HN -0.147 nan 8.210 nan 0.000 0.430 77 I N 5.084 125.618 120.570 -0.059 0.000 2.668 77 I HA -0.016 4.257 4.170 0.172 0.000 0.285 77 I C 0.158 176.219 176.117 -0.094 0.000 1.168 77 I CA 0.575 61.826 61.300 -0.081 0.000 1.424 77 I CB -0.048 37.856 38.000 -0.159 0.000 1.377 77 I HN 0.414 nan 8.210 nan 0.000 0.560 78 K N 7.016 127.324 120.400 -0.154 0.000 2.227 78 K HA 0.334 4.758 4.320 0.172 0.000 0.280 78 K C -0.968 175.347 176.600 -0.474 0.000 1.041 78 K CA -0.858 55.271 56.287 -0.264 0.000 0.905 78 K CB 1.151 33.494 32.500 -0.262 0.000 1.068 78 K HN 0.419 nan 8.250 nan 0.000 0.470 79 L N 4.521 125.561 121.223 -0.305 0.000 2.260 79 L HA 0.177 4.621 4.340 0.172 0.000 0.289 79 L C -0.149 176.602 176.870 -0.198 0.000 1.057 79 L CA 0.244 54.938 54.840 -0.244 0.000 0.811 79 L CB 0.287 42.279 42.059 -0.112 0.000 1.184 79 L HN 0.591 nan 8.230 nan 0.000 0.429 80 Y N 2.794 123.125 120.300 0.053 0.000 2.201 80 Y HA 0.113 4.767 4.550 0.173 0.000 0.292 80 Y C 0.768 176.697 175.900 0.049 0.000 1.119 80 Y CA 0.771 58.902 58.100 0.051 0.000 1.127 80 Y CB -0.234 38.257 38.460 0.052 0.000 1.019 80 Y HN 0.692 nan 8.280 nan 0.000 0.514 81 Q N -1.527 118.393 119.800 0.200 0.000 2.578 81 Q HA 0.561 5.004 4.340 0.172 0.000 0.284 81 Q C -2.113 173.961 176.000 0.123 0.000 0.960 81 Q CA -1.007 54.877 55.803 0.136 0.000 0.809 81 Q CB 2.244 31.060 28.738 0.130 0.000 1.462 81 Q HN -0.088 nan 8.270 nan 0.000 0.392 82 V N 2.795 122.776 119.914 0.112 0.000 2.417 82 V HA 0.608 4.831 4.120 0.172 0.000 0.291 82 V C -1.199 174.995 176.094 0.167 0.000 1.024 82 V CA -0.727 61.658 62.300 0.142 0.000 0.861 82 V CB 1.264 33.153 31.823 0.110 0.000 0.985 82 V HN 0.780 nan 8.190 nan 0.000 0.436 83 I N 5.904 126.609 120.570 0.226 0.000 2.330 83 I HA 0.387 4.660 4.170 0.172 0.000 0.289 83 I C 0.210 176.504 176.117 0.295 0.000 1.001 83 I CA 0.150 61.573 61.300 0.204 0.000 1.193 83 I CB 1.826 39.892 38.000 0.110 0.000 1.345 83 I HN 0.575 nan 8.210 nan 0.000 0.461 84 S N 4.856 120.678 115.700 0.204 0.000 2.532 84 S HA 0.433 5.006 4.470 0.172 0.000 0.318 84 S C -0.061 174.570 174.600 0.052 0.000 1.083 84 S CA -0.616 57.680 58.200 0.159 0.000 1.131 84 S CB 0.253 63.583 63.200 0.217 0.000 0.973 84 S HN 0.707 nan 8.310 nan 0.000 0.468 85 T N 2.701 117.269 114.554 0.024 0.000 2.929 85 T HA 0.520 4.973 4.350 0.172 0.000 0.284 85 T C -2.147 172.489 174.700 -0.106 0.000 1.014 85 T CA -2.032 60.065 62.100 -0.006 0.000 1.051 85 T CB 1.135 70.042 68.868 0.066 0.000 1.028 85 T HN 0.192 nan 8.240 nan 0.000 0.485 86 P HA -0.047 nan 4.420 nan 0.000 0.227 86 P C 1.260 178.486 177.300 -0.123 0.000 1.145 86 P CA 1.068 64.113 63.100 -0.092 0.000 0.769 86 P CB -0.077 31.596 31.700 -0.044 0.000 0.769 87 T N -6.924 107.555 114.554 -0.126 0.000 2.987 87 T HA 0.192 4.645 4.350 0.172 0.000 0.248 87 T C 0.202 174.782 174.700 -0.200 0.000 0.997 87 T CA -0.089 61.938 62.100 -0.121 0.000 1.013 87 T CB 0.087 68.925 68.868 -0.049 0.000 1.077 87 T HN -0.085 nan 8.240 nan 0.000 0.483 88 D N -0.304 119.943 120.400 -0.255 0.000 2.596 88 D HA 0.604 5.347 4.640 0.172 0.000 0.234 88 D C -1.796 174.217 176.300 -0.477 0.000 1.181 88 D CA -0.554 53.236 54.000 -0.350 0.000 0.856 88 D CB 1.702 42.304 40.800 -0.330 0.000 1.498 88 D HN 0.107 nan 8.370 nan 0.000 0.446 89 F N 1.057 120.891 119.950 -0.194 0.000 2.427 89 F HA 0.514 5.144 4.527 0.172 0.000 0.346 89 F C -0.490 175.148 175.800 -0.270 0.000 1.120 89 F CA -0.668 57.269 58.000 -0.105 0.000 1.033 89 F CB 0.803 39.766 39.000 -0.061 0.000 1.126 89 F HN 0.165 nan 8.300 nan 0.000 0.462 90 F N 3.872 123.937 119.950 0.192 0.000 2.375 90 F HA 0.465 5.096 4.527 0.172 0.000 0.361 90 F C -0.059 175.806 175.800 0.108 0.000 1.117 90 F CA -0.618 57.453 58.000 0.117 0.000 1.037 90 F CB 1.201 40.244 39.000 0.072 0.000 1.192 90 F HN 0.248 nan 8.300 nan 0.000 0.452 91 M N 4.684 124.406 119.600 0.204 0.000 2.152 91 M HA 0.293 4.876 4.480 0.172 0.000 0.354 91 M C -0.867 175.515 176.300 0.136 0.000 1.173 91 M CA -0.607 54.777 55.300 0.139 0.000 1.110 91 M CB 0.859 33.505 32.600 0.077 0.000 1.366 91 M HN 0.178 nan 8.290 nan 0.000 0.415 92 V N 5.431 125.431 119.914 0.143 0.000 2.439 92 V HA 0.269 4.492 4.120 0.172 0.000 0.271 92 V C 0.268 176.442 176.094 0.133 0.000 1.040 92 V CA 0.399 62.778 62.300 0.132 0.000 1.002 92 V CB 0.188 32.089 31.823 0.129 0.000 1.000 92 V HN 0.870 nan 8.190 nan 0.000 0.477 93 M N 2.569 122.236 119.600 0.113 0.000 2.719 93 M HA 0.464 5.047 4.480 0.172 0.000 0.291 93 M C -0.009 176.357 176.300 0.110 0.000 1.264 93 M CA -0.720 54.586 55.300 0.009 0.000 0.811 93 M CB 2.191 34.864 32.600 0.123 0.000 1.756 93 M HN 0.591 nan 8.290 nan 0.000 0.464 94 E N 0.848 121.032 120.200 -0.027 0.000 2.442 94 E HA -0.047 4.406 4.350 0.172 0.000 0.262 94 E C -1.741 175.022 176.600 0.272 0.000 1.004 94 E CA 0.168 56.694 56.400 0.210 0.000 0.928 94 E CB 0.655 30.406 29.700 0.084 0.000 0.937 94 E HN 0.446 nan 8.360 nan 0.000 0.446 95 Y N 4.136 124.502 120.300 0.110 0.000 2.308 95 Y HA 0.365 5.020 4.550 0.175 0.000 0.329 95 Y C -1.021 174.923 175.900 0.073 0.000 1.111 95 Y CA -0.627 57.491 58.100 0.030 0.000 1.179 95 Y CB 0.901 39.321 38.460 -0.068 0.000 1.201 95 Y HN 0.189 nan 8.280 nan 0.000 0.483 96 V N 5.301 124.849 119.914 -0.610 0.000 2.555 96 V HA 0.319 4.542 4.120 0.172 0.000 0.302 96 V C 0.200 175.771 176.094 -0.871 0.000 1.038 96 V CA -0.015 61.994 62.300 -0.485 0.000 0.887 96 V CB 1.347 33.110 31.823 -0.100 0.000 0.991 96 V HN 0.893 nan 8.190 nan 0.000 0.434 97 S N 1.512 116.912 115.700 -0.501 0.000 2.526 97 S HA 0.154 4.727 4.470 0.172 0.000 0.220 97 S C 1.404 175.948 174.600 -0.093 0.000 1.017 97 S CA 0.505 58.526 58.200 -0.298 0.000 0.930 97 S CB 0.593 63.761 63.200 -0.053 0.000 0.856 97 S HN 0.966 nan 8.310 nan 0.000 0.497 98 G N 0.933 109.686 108.800 -0.079 0.000 3.189 98 G HA2 0.528 4.591 3.960 0.172 0.000 0.225 98 G HA3 0.528 4.591 3.960 0.172 0.000 0.225 98 G C 0.898 175.818 174.900 0.032 0.000 1.159 98 G CA 0.062 45.155 45.100 -0.012 0.000 0.763 98 G HN 1.040 nan 8.290 nan 0.000 0.549 99 G N 0.311 109.125 108.800 0.023 0.000 2.645 99 G HA2 -0.245 3.818 3.960 0.172 0.000 0.246 99 G HA3 -0.245 3.818 3.960 0.172 0.000 0.246 99 G C -0.131 174.817 174.900 0.080 0.000 1.322 99 G CA -0.275 44.865 45.100 0.066 0.000 0.898 99 G HN 0.491 nan 8.290 nan 0.000 0.573 100 E N -0.600 119.666 120.200 0.111 0.000 2.390 100 E HA 0.323 4.776 4.350 0.172 0.000 0.261 100 E C 1.428 178.134 176.600 0.177 0.000 1.076 100 E CA -0.235 56.237 56.400 0.121 0.000 0.905 100 E CB 1.100 30.879 29.700 0.132 0.000 0.984 100 E HN 0.508 nan 8.360 nan 0.000 0.427 101 L N 2.361 123.693 121.223 0.182 0.000 2.095 101 L HA -0.069 4.374 4.340 0.172 0.000 0.204 101 L C 1.581 178.698 176.870 0.413 0.000 1.080 101 L CA 1.604 56.599 54.840 0.258 0.000 0.759 101 L CB -0.225 41.968 42.059 0.224 0.000 0.914 101 L HN 0.560 nan 8.230 nan 0.000 0.439 102 F N 0.447 120.463 119.950 0.110 0.000 2.216 102 F HA -0.155 4.412 4.527 0.067 0.000 0.300 102 F C 2.263 178.125 175.800 0.102 0.000 1.085 102 F CA 1.132 59.191 58.000 0.098 0.000 1.326 102 F CB -0.719 38.321 39.000 0.067 0.000 1.027 102 F HN 0.235 nan 8.300 nan 0.000 0.497 103 D N -1.662 118.912 120.400 0.289 0.000 2.149 103 D HA -0.201 4.542 4.640 0.172 0.000 0.201 103 D C 2.090 178.500 176.300 0.184 0.000 0.972 103 D CA 0.895 55.008 54.000 0.188 0.000 0.835 103 D CB -0.629 40.272 40.800 0.168 0.000 0.966 103 D HN 0.314 nan 8.370 nan 0.000 0.476 104 Y N 1.403 121.788 120.300 0.141 0.000 2.224 104 Y HA -0.140 4.509 4.550 0.165 0.000 0.289 104 Y C 2.130 178.115 175.900 0.143 0.000 1.146 104 Y CA 1.276 59.484 58.100 0.181 0.000 1.182 104 Y CB -0.208 38.349 38.460 0.161 0.000 0.983 104 Y HN -0.113 nan 8.280 nan 0.000 0.524 105 I N -1.394 119.279 120.570 0.172 0.000 2.286 105 I HA -0.295 3.978 4.170 0.172 0.000 0.245 105 I C 2.743 178.819 176.117 -0.069 0.000 1.104 105 I CA 1.089 62.405 61.300 0.028 0.000 1.397 105 I CB -0.671 37.332 38.000 0.005 0.000 1.072 105 I HN 0.358 nan 8.210 nan 0.000 0.417 106 C N 1.384 120.653 119.300 -0.051 0.000 2.425 106 C HA -0.139 4.425 4.460 0.172 0.000 0.277 106 C C 2.809 177.727 174.990 -0.120 0.000 1.280 106 C CA 1.198 60.175 59.018 -0.068 0.000 1.744 106 C CB -0.821 26.906 27.740 -0.022 0.000 1.989 106 C HN 0.375 nan 8.230 nan 0.000 0.491 107 K N -1.217 119.073 120.400 -0.183 0.000 2.078 107 K HA 0.025 4.448 4.320 0.172 0.000 0.203 107 K C 1.127 177.402 176.600 -0.541 0.000 1.043 107 K CA 0.819 56.879 56.287 -0.378 0.000 0.960 107 K CB -0.191 32.021 32.500 -0.479 0.000 0.761 107 K HN 0.581 nan 8.250 nan 0.000 0.448 108 H N 0.188 119.065 119.070 -0.322 0.000 2.503 108 H HA 0.227 4.886 4.556 0.172 0.000 0.296 108 H C 0.673 175.836 175.328 -0.276 0.000 1.097 108 H CA 0.379 56.207 56.048 -0.366 0.000 1.055 108 H CB 0.226 29.595 29.762 -0.655 0.000 1.580 108 H HN 0.414 nan 8.280 nan 0.000 0.546 109 G N 2.316 111.042 108.800 -0.123 0.000 2.697 109 G HA2 -0.317 3.746 3.960 0.172 0.000 0.240 109 G HA3 -0.317 3.746 3.960 0.172 0.000 0.240 109 G C 0.255 175.125 174.900 -0.051 0.000 1.346 109 G CA -0.177 44.877 45.100 -0.077 0.000 0.887 109 G HN 0.612 nan 8.290 nan 0.000 0.569 110 R N -1.240 119.237 120.500 -0.037 0.000 2.707 110 R HA 0.572 5.015 4.340 0.172 0.000 0.270 110 R C -0.044 176.269 176.300 0.022 0.000 1.083 110 R CA -0.467 55.624 56.100 -0.015 0.000 1.182 110 R CB 0.576 30.856 30.300 -0.033 0.000 1.084 110 R HN 0.580 nan 8.270 nan 0.000 0.528 111 V N 1.270 121.218 119.914 0.057 0.000 2.539 111 V HA 0.106 4.329 4.120 0.172 0.000 0.292 111 V C 0.554 176.686 176.094 0.063 0.000 1.045 111 V CA -0.841 61.517 62.300 0.097 0.000 0.945 111 V CB 1.356 33.263 31.823 0.141 0.000 0.993 111 V HN 0.797 nan 8.190 nan 0.000 0.464 112 E N 3.088 123.323 120.200 0.058 0.000 2.529 112 E HA -0.092 4.361 4.350 0.172 0.000 0.259 112 E C 1.124 177.768 176.600 0.073 0.000 0.966 112 E CA 0.330 56.756 56.400 0.044 0.000 0.937 112 E CB 0.640 30.362 29.700 0.036 0.000 0.923 112 E HN 0.837 nan 8.360 nan 0.000 0.468 113 E N 3.914 124.166 120.200 0.087 0.000 2.114 113 E HA -0.274 4.179 4.350 0.172 0.000 0.199 113 E C 1.807 178.492 176.600 0.143 0.000 1.008 113 E CA 1.753 58.245 56.400 0.154 0.000 0.810 113 E CB 0.034 29.841 29.700 0.178 0.000 0.739 113 E HN 0.657 nan 8.360 nan 0.000 0.456 114 M N 0.217 119.857 119.600 0.068 0.000 2.175 114 M HA -0.147 4.436 4.480 0.172 0.000 0.264 114 M C 1.933 178.236 176.300 0.006 0.000 1.063 114 M CA 1.279 56.583 55.300 0.006 0.000 1.119 114 M CB 0.188 32.784 32.600 -0.007 0.000 1.377 114 M HN -0.023 nan 8.290 nan 0.000 0.415 115 E N -0.143 120.080 120.200 0.039 0.000 2.107 115 E HA -0.071 4.382 4.350 0.172 0.000 0.191 115 E C 2.016 178.665 176.600 0.082 0.000 0.982 115 E CA 1.184 57.611 56.400 0.044 0.000 0.809 115 E CB -0.273 29.458 29.700 0.051 0.000 0.756 115 E HN 0.554 nan 8.360 nan 0.000 0.459 116 A N 1.759 124.655 122.820 0.126 0.000 1.883 116 A HA -0.226 4.197 4.320 0.172 0.000 0.217 116 A C 2.236 179.979 177.584 0.264 0.000 1.186 116 A CA 1.812 53.962 52.037 0.189 0.000 0.624 116 A CB -0.544 18.576 19.000 0.201 0.000 0.822 116 A HN 0.134 nan 8.150 nan 0.000 0.444 117 R N -0.551 120.077 120.500 0.212 0.000 2.081 117 R HA -0.154 4.289 4.340 0.172 0.000 0.235 117 R C 2.473 178.781 176.300 0.014 0.000 1.131 117 R CA 1.665 57.783 56.100 0.030 0.000 0.960 117 R CB -0.334 29.676 30.300 -0.484 0.000 0.856 117 R HN 0.568 nan 8.270 nan 0.000 0.436 118 R N 0.486 120.973 120.500 -0.022 0.000 2.073 118 R HA -0.117 4.326 4.340 0.172 0.000 0.234 118 R C 2.400 178.688 176.300 -0.020 0.000 1.134 118 R CA 1.564 57.633 56.100 -0.052 0.000 0.952 118 R CB -0.313 29.962 30.300 -0.042 0.000 0.850 118 R HN 0.274 nan 8.270 nan 0.000 0.433 119 L N -0.191 121.059 121.223 0.045 0.000 2.046 119 L HA -0.167 4.276 4.340 0.172 0.000 0.208 119 L C 2.365 179.296 176.870 0.102 0.000 1.077 119 L CA 1.109 55.977 54.840 0.046 0.000 0.747 119 L CB -0.436 41.672 42.059 0.082 0.000 0.896 119 L HN 0.209 nan 8.230 nan 0.000 0.432 120 F N 0.621 120.618 119.950 0.079 0.000 2.234 120 F HA -0.220 4.407 4.527 0.167 0.000 0.299 120 F C 2.514 178.446 175.800 0.219 0.000 1.087 120 F CA 1.453 59.556 58.000 0.172 0.000 1.340 120 F CB -0.185 38.992 39.000 0.294 0.000 1.031 120 F HN 0.062 nan 8.300 nan 0.000 0.500 121 Q N -0.201 119.637 119.800 0.064 0.000 2.124 121 Q HA -0.237 4.206 4.340 0.172 0.000 0.202 121 Q C 2.193 178.114 176.000 -0.132 0.000 0.977 121 Q CA 1.938 57.717 55.803 -0.041 0.000 0.850 121 Q CB -0.249 28.345 28.738 -0.240 0.000 0.901 121 Q HN 0.581 nan 8.270 nan 0.000 0.429 122 Q N 0.037 119.690 119.800 -0.245 0.000 2.123 122 Q HA -0.102 4.341 4.340 0.172 0.000 0.199 122 Q C 2.014 177.847 176.000 -0.279 0.000 0.966 122 Q CA 0.928 56.457 55.803 -0.457 0.000 0.845 122 Q CB 0.031 28.318 28.738 -0.750 0.000 0.907 122 Q HN 0.405 nan 8.270 nan 0.000 0.439 123 I N 0.198 120.651 120.570 -0.195 0.000 2.163 123 I HA -0.261 4.012 4.170 0.172 0.000 0.240 123 I C 2.195 178.203 176.117 -0.181 0.000 1.081 123 I CA 0.673 61.886 61.300 -0.146 0.000 1.353 123 I CB -0.153 37.806 38.000 -0.069 0.000 1.054 123 I HN 0.176 nan 8.210 nan 0.000 0.407 124 L N 0.189 121.249 121.223 -0.271 0.000 2.046 124 L HA -0.233 4.211 4.340 0.172 0.000 0.208 124 L C 2.705 179.562 176.870 -0.023 0.000 1.077 124 L CA 1.898 56.630 54.840 -0.180 0.000 0.747 124 L CB -0.576 41.331 42.059 -0.254 0.000 0.896 124 L HN 0.221 nan 8.230 nan 0.000 0.432 125 S N -0.937 114.708 115.700 -0.093 0.000 2.374 125 S HA -0.250 4.323 4.470 0.172 0.000 0.227 125 S C 2.149 176.647 174.600 -0.170 0.000 1.037 125 S CA 1.445 59.457 58.200 -0.314 0.000 1.024 125 S CB -0.441 62.507 63.200 -0.421 0.000 0.861 125 S HN 0.627 nan 8.310 nan 0.000 0.456 126 A N 0.647 123.330 122.820 -0.229 0.000 1.898 126 A HA 0.011 4.434 4.320 0.172 0.000 0.216 126 A C 2.348 179.758 177.584 -0.289 0.000 1.181 126 A CA 1.769 53.529 52.037 -0.462 0.000 0.620 126 A CB -0.995 17.851 19.000 -0.257 0.000 0.819 126 A HN 0.483 nan 8.150 nan 0.000 0.442 127 V N 0.493 120.274 119.914 -0.221 0.000 2.407 127 V HA -0.237 3.986 4.120 0.172 0.000 0.248 127 V C 2.275 178.116 176.094 -0.421 0.000 1.055 127 V CA 2.371 64.488 62.300 -0.305 0.000 1.049 127 V CB -0.849 30.813 31.823 -0.269 0.000 0.662 127 V HN 0.677 nan 8.190 nan 0.000 0.455 128 D N -0.962 119.324 120.400 -0.191 0.000 2.144 128 D HA -0.226 4.517 4.640 0.172 0.000 0.200 128 D C 1.990 178.271 176.300 -0.031 0.000 0.978 128 D CA 1.211 55.182 54.000 -0.047 0.000 0.833 128 D CB -0.192 40.711 40.800 0.172 0.000 0.961 128 D HN 0.511 nan 8.370 nan 0.000 0.470 129 Y N 0.225 120.419 120.300 -0.176 0.000 2.181 129 Y HA -0.226 4.427 4.550 0.171 0.000 0.288 129 Y C 2.371 178.191 175.900 -0.133 0.000 1.146 129 Y CA 1.526 59.543 58.100 -0.138 0.000 1.164 129 Y CB -0.343 37.931 38.460 -0.310 0.000 0.982 129 Y HN 0.133 nan 8.280 nan 0.000 0.515 130 C N -0.464 118.838 119.300 0.004 0.000 2.432 130 C HA -0.203 4.360 4.460 0.172 0.000 0.277 130 C C 2.468 177.533 174.990 0.125 0.000 1.249 130 C CA 1.561 60.640 59.018 0.103 0.000 1.725 130 C CB -1.580 26.219 27.740 0.098 0.000 2.028 130 C HN 0.629 nan 8.230 nan 0.000 0.477 131 H N -0.105 118.979 119.070 0.024 0.000 2.457 131 H HA -0.120 4.538 4.556 0.171 0.000 0.297 131 H C 2.463 177.735 175.328 -0.094 0.000 1.092 131 H CA 0.990 57.050 56.048 0.022 0.000 1.309 131 H CB 0.003 29.786 29.762 0.035 0.000 1.382 131 H HN 0.502 nan 8.280 nan 0.000 0.535 132 R N -0.650 119.760 120.500 -0.150 0.000 2.100 132 R HA -0.017 4.426 4.340 0.172 0.000 0.220 132 R C 1.204 177.155 176.300 -0.581 0.000 1.091 132 R CA 1.173 56.989 56.100 -0.473 0.000 0.986 132 R CB 0.191 29.987 30.300 -0.840 0.000 0.888 132 R HN 0.501 nan 8.270 nan 0.000 0.444 133 H N -1.489 117.468 119.070 -0.188 0.000 2.927 133 H HA 0.199 4.858 4.556 0.171 0.000 0.255 133 H C 0.314 175.721 175.328 0.132 0.000 0.974 133 H CA -0.358 55.609 56.048 -0.134 0.000 1.199 133 H CB 0.458 29.939 29.762 -0.469 0.000 1.447 133 H HN -0.045 nan 8.280 nan 0.000 0.467 134 M N 2.513 122.299 119.600 0.310 0.000 2.364 134 M HA 0.002 4.585 4.480 0.172 0.000 0.342 134 M C 0.277 176.664 176.300 0.146 0.000 1.601 134 M CA -0.143 55.328 55.300 0.285 0.000 1.156 134 M CB 0.522 33.280 32.600 0.264 0.000 1.912 134 M HN 0.076 nan 8.290 nan 0.000 0.460 135 V N 5.924 125.900 119.914 0.103 0.000 2.216 135 V HA -0.128 4.095 4.120 0.172 0.000 0.243 135 V C 0.780 176.903 176.094 0.048 0.000 1.044 135 V CA 1.570 63.906 62.300 0.060 0.000 0.995 135 V CB -0.832 31.013 31.823 0.036 0.000 0.633 135 V HN 0.802 nan 8.190 nan 0.000 0.446 136 V N -0.973 118.959 119.914 0.031 0.000 2.407 136 V HA 0.457 4.681 4.120 0.172 0.000 0.278 136 V C 0.016 176.146 176.094 0.059 0.000 1.037 136 V CA -0.874 61.447 62.300 0.034 0.000 0.900 136 V CB 0.386 32.209 31.823 0.000 0.000 0.983 136 V HN 0.511 nan 8.190 nan 0.000 0.459 137 H N 3.925 122.998 119.070 0.004 0.000 3.004 137 H HA 0.548 5.206 4.556 0.170 0.000 0.316 137 H C 0.468 175.814 175.328 0.030 0.000 1.014 137 H CA 1.170 57.237 56.048 0.031 0.000 1.454 137 H CB 0.535 30.307 29.762 0.017 0.000 1.472 137 H HN 1.132 nan 8.280 nan 0.000 0.571 138 R N 3.856 124.113 120.500 -0.406 0.000 2.310 138 R HA 0.268 4.711 4.340 0.172 0.000 0.324 138 R C -0.613 175.435 176.300 -0.419 0.000 0.955 138 R CA -0.709 55.224 56.100 -0.278 0.000 0.830 138 R CB -0.220 29.978 30.300 -0.170 0.000 1.154 138 R HN 0.838 nan 8.270 nan 0.000 0.458 139 D N 1.361 121.687 120.400 -0.124 0.000 2.488 139 D HA 0.105 4.848 4.640 0.172 0.000 0.238 139 D C 0.333 176.644 176.300 0.018 0.000 1.138 139 D CA -0.001 54.044 54.000 0.075 0.000 0.873 139 D CB 0.887 41.815 40.800 0.212 0.000 1.183 139 D HN 0.522 nan 8.370 nan 0.000 0.458 140 L N 2.426 123.693 121.223 0.073 0.000 2.410 140 L HA 0.166 4.609 4.340 0.172 0.000 0.273 140 L C -0.353 176.529 176.870 0.020 0.000 1.144 140 L CA 0.426 55.284 54.840 0.029 0.000 0.863 140 L CB 0.047 42.137 42.059 0.052 0.000 1.140 140 L HN 0.226 nan 8.230 nan 0.000 0.463 141 K N 6.507 126.885 120.400 -0.037 0.000 2.292 141 K HA 0.392 4.815 4.320 0.172 0.000 0.257 141 K C -1.923 174.582 176.600 -0.159 0.000 0.940 141 K CA -1.626 54.616 56.287 -0.076 0.000 0.811 141 K CB 1.699 34.157 32.500 -0.070 0.000 1.120 141 K HN 0.328 nan 8.250 nan 0.000 0.428 142 P HA -0.264 nan 4.420 nan 0.000 0.216 142 P C 0.871 177.859 177.300 -0.519 0.000 1.150 142 P CA 1.229 64.006 63.100 -0.539 0.000 0.843 142 P CB 0.243 31.342 31.700 -1.002 0.000 0.787 143 E N -0.165 119.820 120.200 -0.358 0.000 2.409 143 E HA -0.157 4.296 4.350 0.172 0.000 0.198 143 E C 0.542 177.066 176.600 -0.128 0.000 1.024 143 E CA 1.043 57.322 56.400 -0.202 0.000 0.861 143 E CB -1.325 28.305 29.700 -0.116 0.000 0.788 143 E HN 0.424 nan 8.360 nan 0.000 0.521 144 N N 0.478 119.091 118.700 -0.144 0.000 2.276 144 N HA 0.107 4.950 4.740 0.172 0.000 0.212 144 N C -0.932 174.502 175.510 -0.128 0.000 1.127 144 N CA -0.228 52.743 53.050 -0.131 0.000 0.834 144 N CB 1.145 39.554 38.487 -0.129 0.000 1.014 144 N HN -0.084 nan 8.380 nan 0.000 0.491 145 V N 2.323 122.169 119.914 -0.113 0.000 2.328 145 V HA 0.371 4.594 4.120 0.172 0.000 0.278 145 V C 0.069 176.146 176.094 -0.027 0.000 1.021 145 V CA -0.517 61.742 62.300 -0.068 0.000 0.838 145 V CB 0.968 32.761 31.823 -0.050 0.000 0.999 145 V HN 0.133 nan 8.190 nan 0.000 0.447 146 L N 4.917 126.126 121.223 -0.023 0.000 2.341 146 L HA 0.745 5.188 4.340 0.172 0.000 0.267 146 L C -0.771 176.100 176.870 0.002 0.000 1.022 146 L CA -1.017 53.824 54.840 0.002 0.000 0.844 146 L CB 1.646 43.705 42.059 -0.000 0.000 1.436 146 L HN 0.367 nan 8.230 nan 0.000 0.483 147 L N 0.306 121.524 121.223 -0.009 0.000 2.436 147 L HA 0.364 4.807 4.340 0.172 0.000 0.268 147 L C -1.210 175.634 176.870 -0.044 0.000 0.974 147 L CA -0.814 54.005 54.840 -0.034 0.000 0.826 147 L CB 1.988 43.994 42.059 -0.089 0.000 1.291 147 L HN 0.577 nan 8.230 nan 0.000 0.406 148 D N 1.931 122.312 120.400 -0.031 0.000 2.451 148 D HA 0.358 5.101 4.640 0.172 0.000 0.259 148 D C 1.123 177.380 176.300 -0.071 0.000 1.201 148 D CA -0.214 53.752 54.000 -0.056 0.000 1.028 148 D CB 1.021 41.805 40.800 -0.025 0.000 1.095 148 D HN 0.480 nan 8.370 nan 0.000 0.539 149 A N -0.633 122.111 122.820 -0.127 0.000 2.032 149 A HA -0.242 4.181 4.320 0.172 0.000 0.221 149 A C 1.639 179.159 177.584 -0.105 0.000 1.165 149 A CA 1.533 53.482 52.037 -0.147 0.000 0.645 149 A CB -1.225 17.641 19.000 -0.224 0.000 0.807 149 A HN 0.736 nan 8.150 nan 0.000 0.453 150 H N -2.260 116.815 119.070 0.007 0.000 2.526 150 H HA 0.240 4.899 4.556 0.171 0.000 0.274 150 H C 0.298 175.619 175.328 -0.011 0.000 0.999 150 H CA -0.078 55.973 56.048 0.004 0.000 1.157 150 H CB 0.201 29.973 29.762 0.016 0.000 1.407 150 H HN 0.232 nan 8.280 nan 0.000 0.568 151 M N 0.468 120.100 119.600 0.054 0.000 2.732 151 M HA -0.231 4.352 4.480 0.172 0.000 0.207 151 M C -1.043 175.260 176.300 0.006 0.000 0.513 151 M CA 0.498 55.782 55.300 -0.026 0.000 0.652 151 M CB -2.359 30.207 32.600 -0.057 0.000 2.410 151 M HN 0.431 nan 8.290 nan 0.000 0.660 152 N N 0.135 118.873 118.700 0.064 0.000 2.473 152 N HA 0.618 5.461 4.740 0.172 0.000 0.291 152 N C 0.250 175.808 175.510 0.080 0.000 1.083 152 N CA -0.069 53.044 53.050 0.105 0.000 0.951 152 N CB 1.118 39.741 38.487 0.226 0.000 1.164 152 N HN 0.392 nan 8.380 nan 0.000 0.480 153 A N 2.123 124.973 122.820 0.051 0.000 2.450 153 A HA 0.209 4.632 4.320 0.172 0.000 0.255 153 A C -0.182 177.464 177.584 0.102 0.000 1.096 153 A CA 0.209 52.266 52.037 0.034 0.000 0.778 153 A CB 0.236 19.223 19.000 -0.022 0.000 1.031 153 A HN 0.489 nan 8.150 nan 0.000 0.494 154 K N 2.531 122.961 120.400 0.050 0.000 2.443 154 K HA 0.408 4.831 4.320 0.172 0.000 0.252 154 K C -1.199 175.379 176.600 -0.036 0.000 0.933 154 K CA -0.603 55.705 56.287 0.036 0.000 0.792 154 K CB 1.939 34.451 32.500 0.020 0.000 1.185 154 K HN 0.552 nan 8.250 nan 0.000 0.425 155 I N 2.316 122.852 120.570 -0.056 0.000 2.304 155 I HA 0.454 4.727 4.170 0.172 0.000 0.291 155 I C 0.204 176.198 176.117 -0.205 0.000 1.018 155 I CA -0.501 60.730 61.300 -0.115 0.000 1.260 155 I CB 0.507 38.453 38.000 -0.091 0.000 1.390 155 I HN 0.597 nan 8.210 nan 0.000 0.475 156 A N 4.882 127.507 122.820 -0.325 0.000 2.572 156 A HA 0.558 4.981 4.320 0.172 0.000 0.295 156 A C -1.080 176.160 177.584 -0.574 0.000 1.072 156 A CA -0.575 51.090 52.037 -0.621 0.000 0.691 156 A CB 1.754 20.057 19.000 -1.162 0.000 1.291 156 A HN 0.538 nan 8.150 nan 0.000 0.404 157 D N 1.108 121.167 120.400 -0.568 0.000 2.540 157 D HA 0.499 5.242 4.640 0.172 0.000 0.251 157 D C -0.531 175.717 176.300 -0.086 0.000 1.159 157 D CA -0.122 53.723 54.000 -0.259 0.000 0.974 157 D CB -0.258 40.463 40.800 -0.133 0.000 0.996 157 D HN 0.239 nan 8.370 nan 0.000 0.512 158 F N 0.505 120.456 119.950 0.002 0.000 2.717 158 F HA 0.299 4.928 4.527 0.170 0.000 0.297 158 F C 1.968 177.782 175.800 0.024 0.000 1.113 158 F CA -0.010 57.998 58.000 0.014 0.000 1.319 158 F CB -0.115 38.889 39.000 0.006 0.000 1.097 158 F HN 0.426 nan 8.300 nan 0.000 0.595 159 G N 1.520 110.429 108.800 0.182 0.000 2.326 159 G HA2 -0.253 3.810 3.960 0.172 0.000 0.286 159 G HA3 -0.253 3.810 3.960 0.172 0.000 0.286 159 G C 0.856 175.818 174.900 0.103 0.000 1.096 159 G CA 0.435 45.603 45.100 0.114 0.000 1.003 159 G HN 0.380 nan 8.290 nan 0.000 0.503 160 L N 0.409 121.696 121.223 0.107 0.000 2.240 160 L HA -0.026 4.417 4.340 0.172 0.000 0.211 160 L C 2.958 179.870 176.870 0.070 0.000 1.106 160 L CA 1.610 56.505 54.840 0.093 0.000 0.793 160 L CB -0.644 41.477 42.059 0.103 0.000 0.927 160 L HN 0.585 nan 8.230 nan 0.000 0.446 161 S N -0.311 115.424 115.700 0.058 0.000 2.447 161 S HA -0.105 4.468 4.470 0.172 0.000 0.233 161 S C 1.599 176.228 174.600 0.048 0.000 1.006 161 S CA 0.933 59.164 58.200 0.052 0.000 0.957 161 S CB -0.412 62.808 63.200 0.034 0.000 0.773 161 S HN 0.439 nan 8.310 nan 0.000 0.507 162 N N 1.230 119.957 118.700 0.044 0.000 2.354 162 N HA 0.124 4.967 4.740 0.172 0.000 0.179 162 N C 0.269 175.802 175.510 0.038 0.000 1.021 162 N CA 0.637 53.708 53.050 0.036 0.000 0.887 162 N CB -0.397 38.106 38.487 0.027 0.000 0.974 162 N HN 0.386 nan 8.380 nan 0.000 0.437 163 M N 1.024 120.651 119.600 0.045 0.000 2.228 163 M HA 0.157 4.740 4.480 0.172 0.000 0.351 163 M C -0.010 176.316 176.300 0.044 0.000 1.233 163 M CA 0.579 55.905 55.300 0.043 0.000 1.129 163 M CB 0.375 33.005 32.600 0.049 0.000 1.604 163 M HN -0.062 nan 8.290 nan 0.000 0.457 164 M N 2.158 121.781 119.600 0.038 0.000 2.326 164 M HA 0.340 4.923 4.480 0.172 0.000 0.306 164 M C 0.309 176.630 176.300 0.034 0.000 1.054 164 M CA -0.144 55.178 55.300 0.037 0.000 0.922 164 M CB 1.822 34.442 32.600 0.033 0.000 1.632 164 M HN 0.831 nan 8.290 nan 0.000 0.436 165 S N -0.152 115.569 115.700 0.035 0.000 2.784 165 S HA 0.258 4.831 4.470 0.172 0.000 0.266 165 S C -0.030 174.586 174.600 0.027 0.000 1.079 165 S CA -0.124 58.094 58.200 0.031 0.000 0.989 165 S CB 0.753 63.975 63.200 0.036 0.000 0.926 165 S HN 0.744 nan 8.310 nan 0.000 0.497 179 Y N 0.640 121.153 120.300 0.356 0.000 2.769 179 Y HA 0.751 5.394 4.550 0.154 0.000 0.266 179 Y C 0.849 176.900 175.900 0.252 0.000 1.091 179 Y CA 1.326 59.584 58.100 0.264 0.000 1.272 179 Y CB 0.982 39.567 38.460 0.207 0.000 1.469 179 Y HN 1.249 nan 8.280 nan 0.000 0.475 180 A N -0.083 122.934 122.820 0.329 0.000 2.606 180 A HA 0.734 5.157 4.320 0.172 0.000 0.293 180 A C -1.094 175.997 177.584 -0.821 0.000 1.082 180 A CA -0.421 51.558 52.037 -0.096 0.000 0.685 180 A CB 0.226 19.209 19.000 -0.029 0.000 1.284 180 A HN 0.364 nan 8.150 nan 0.000 0.408 181 A N 1.159 123.212 122.820 -1.277 0.000 2.448 181 A HA 0.543 4.966 4.320 0.172 0.000 0.239 181 A C -1.582 175.403 177.584 -1.000 0.000 1.080 181 A CA -0.502 50.438 52.037 -1.828 0.000 0.779 181 A CB -0.509 17.785 19.000 -1.175 0.000 1.026 181 A HN 0.511 nan 8.150 nan 0.000 0.499 182 P HA -0.164 nan 4.420 nan 0.000 0.218 182 P C 1.195 178.302 177.300 -0.321 0.000 1.149 182 P CA 1.601 64.445 63.100 -0.425 0.000 0.817 182 P CB 0.103 31.631 31.700 -0.286 0.000 0.785 183 E N -0.351 119.646 120.200 -0.338 0.000 2.216 183 E HA -0.052 4.401 4.350 0.172 0.000 0.192 183 E C 1.792 178.243 176.600 -0.248 0.000 0.988 183 E CA 0.987 57.253 56.400 -0.223 0.000 0.834 183 E CB -1.215 28.400 29.700 -0.142 0.000 0.772 183 E HN 0.091 nan 8.360 nan 0.000 0.479 184 V N 2.899 122.535 119.914 -0.464 0.000 2.307 184 V HA -0.209 4.014 4.120 0.172 0.000 0.245 184 V C 2.725 178.665 176.094 -0.256 0.000 1.045 184 V CA 1.878 63.896 62.300 -0.470 0.000 1.024 184 V CB -0.743 30.690 31.823 -0.651 0.000 0.651 184 V HN 0.410 nan 8.190 nan 0.000 0.449 185 I N 0.150 120.544 120.570 -0.294 0.000 3.001 185 I HA -0.052 4.221 4.170 0.172 0.000 0.268 185 I C 2.181 178.142 176.117 -0.260 0.000 1.267 185 I CA 1.494 62.616 61.300 -0.298 0.000 1.472 185 I CB -0.459 37.339 38.000 -0.335 0.000 1.089 185 I HN 0.334 nan 8.210 nan 0.000 0.468 186 S N 0.602 116.187 115.700 -0.192 0.000 2.558 186 S HA 0.315 4.888 4.470 0.172 0.000 0.217 186 S C 1.755 176.297 174.600 -0.096 0.000 0.975 186 S CA 0.300 58.417 58.200 -0.138 0.000 0.912 186 S CB -0.111 63.023 63.200 -0.110 0.000 0.776 186 S HN 0.833 nan 8.310 nan 0.000 0.526 187 G N 2.184 110.938 108.800 -0.077 0.000 2.143 187 G HA2 -0.315 3.748 3.960 0.172 0.000 0.249 187 G HA3 -0.315 3.748 3.960 0.172 0.000 0.249 187 G C 0.078 174.977 174.900 -0.002 0.000 0.981 187 G CA 0.180 45.258 45.100 -0.035 0.000 0.665 187 G HN 0.978 nan 8.290 nan 0.000 0.528 188 R N -0.266 120.242 120.500 0.014 0.000 2.546 188 R HA 0.710 5.153 4.340 0.172 0.000 0.266 188 R C 0.203 176.539 176.300 0.060 0.000 1.086 188 R CA -0.950 55.162 56.100 0.020 0.000 1.160 188 R CB 0.648 30.952 30.300 0.007 0.000 1.138 188 R HN 0.176 nan 8.270 nan 0.000 0.567 189 L N 3.297 124.514 121.223 -0.011 0.000 2.315 189 L HA 0.253 4.697 4.340 0.172 0.000 0.283 189 L C -0.528 176.300 176.870 -0.071 0.000 1.089 189 L CA -0.600 54.179 54.840 -0.101 0.000 0.833 189 L CB -0.234 41.754 42.059 -0.118 0.000 1.170 189 L HN 0.620 nan 8.230 nan 0.000 0.442 190 Y N 1.901 122.158 120.300 -0.071 0.000 2.496 190 Y HA 0.796 5.453 4.550 0.178 0.000 0.331 190 Y C 0.014 175.853 175.900 -0.103 0.000 1.140 190 Y CA -1.648 56.400 58.100 -0.087 0.000 1.166 190 Y CB 1.079 39.481 38.460 -0.097 0.000 1.249 190 Y HN 0.481 nan 8.280 nan 0.000 0.479 191 A N 1.848 124.709 122.820 0.070 0.000 2.302 191 A HA 0.488 4.911 4.320 0.172 0.000 0.295 191 A C 1.301 178.859 177.584 -0.044 0.000 1.235 191 A CA -0.001 52.004 52.037 -0.053 0.000 0.876 191 A CB -0.269 18.685 19.000 -0.077 0.000 1.133 191 A HN 1.225 nan 8.150 nan 0.000 0.533 192 G N 3.646 112.297 108.800 -0.248 0.000 2.553 192 G HA2 -0.197 3.866 3.960 0.172 0.000 0.218 192 G HA3 -0.197 3.866 3.960 0.172 0.000 0.218 192 G C -0.572 174.033 174.900 -0.491 0.000 1.195 192 G CA 1.496 46.271 45.100 -0.542 0.000 0.779 192 G HN 0.585 nan 8.290 nan 0.000 0.577 193 P HA -0.054 nan 4.420 nan 0.000 0.217 193 P C 1.576 178.806 177.300 -0.117 0.000 1.148 193 P CA 1.369 64.174 63.100 -0.491 0.000 0.828 193 P CB -0.005 31.280 31.700 -0.691 0.000 0.783 194 E N -0.881 119.264 120.200 -0.093 0.000 2.072 194 E HA -0.084 4.369 4.350 0.172 0.000 0.190 194 E C 1.913 178.547 176.600 0.056 0.000 0.982 194 E CA 0.852 57.248 56.400 -0.008 0.000 0.803 194 E CB -0.473 29.214 29.700 -0.022 0.000 0.755 194 E HN 0.043 nan 8.360 nan 0.000 0.453 195 V N 1.862 121.801 119.914 0.042 0.000 2.515 195 V HA -0.212 4.011 4.120 0.172 0.000 0.250 195 V C 1.450 177.664 176.094 0.200 0.000 1.058 195 V CA 1.727 64.056 62.300 0.048 0.000 1.064 195 V CB -0.387 31.378 31.823 -0.096 0.000 0.675 195 V HN 0.170 nan 8.190 nan 0.000 0.461 196 D N 0.042 120.581 120.400 0.230 0.000 2.144 196 D HA -0.123 4.621 4.640 0.172 0.000 0.199 196 D C 2.056 178.502 176.300 0.244 0.000 0.984 196 D CA 1.022 55.195 54.000 0.288 0.000 0.834 196 D CB -0.112 40.954 40.800 0.443 0.000 0.955 196 D HN 0.259 nan 8.370 nan 0.000 0.465 197 I N -0.501 120.200 120.570 0.219 0.000 2.202 197 I HA -0.201 4.072 4.170 0.172 0.000 0.242 197 I C 2.325 178.548 176.117 0.177 0.000 1.091 197 I CA 0.687 62.088 61.300 0.168 0.000 1.368 197 I CB -1.325 36.739 38.000 0.106 0.000 1.058 197 I HN 0.223 nan 8.210 nan 0.000 0.410 198 W N 2.208 123.523 121.300 0.025 0.000 2.321 198 W HA -0.260 4.497 4.660 0.161 0.000 0.306 198 W C 2.756 179.298 176.519 0.039 0.000 1.217 198 W CA 2.305 59.658 57.345 0.014 0.000 1.257 198 W CB -0.127 29.323 29.460 -0.016 0.000 1.145 198 W HN -0.011 nan 8.180 nan 0.000 0.509 199 S N -0.685 115.240 115.700 0.376 0.000 2.402 199 S HA -0.226 4.348 4.470 0.172 0.000 0.229 199 S C 1.685 176.330 174.600 0.075 0.000 1.021 199 S CA 1.383 59.716 58.200 0.222 0.000 0.974 199 S CB -0.910 62.451 63.200 0.269 0.000 0.800 199 S HN 0.408 nan 8.310 nan 0.000 0.484 200 C N 1.499 120.871 119.300 0.119 0.000 2.446 200 C HA 0.102 4.665 4.460 0.172 0.000 0.279 200 C C 2.820 177.902 174.990 0.154 0.000 1.366 200 C CA 0.152 59.283 59.018 0.190 0.000 1.763 200 C CB -1.670 26.210 27.740 0.234 0.000 1.929 200 C HN 0.724 nan 8.230 nan 0.000 0.509 201 G N 0.223 108.998 108.800 -0.042 0.000 2.404 201 G HA2 -0.171 3.892 3.960 0.172 0.000 0.215 201 G HA3 -0.171 3.892 3.960 0.172 0.000 0.215 201 G C 1.821 176.556 174.900 -0.274 0.000 1.174 201 G CA 1.133 46.109 45.100 -0.206 0.000 0.780 201 G HN 0.417 nan 8.290 nan 0.000 0.537 202 V N 0.907 120.603 119.914 -0.365 0.000 2.407 202 V HA -0.104 4.119 4.120 0.172 0.000 0.248 202 V C 2.669 178.770 176.094 0.012 0.000 1.055 202 V CA 1.720 63.859 62.300 -0.268 0.000 1.049 202 V CB -0.335 31.274 31.823 -0.357 0.000 0.662 202 V HN 0.434 nan 8.190 nan 0.000 0.455 203 I N -0.446 120.191 120.570 0.111 0.000 2.179 203 I HA -0.209 4.064 4.170 0.172 0.000 0.242 203 I C 2.432 178.642 176.117 0.156 0.000 1.088 203 I CA 1.907 63.363 61.300 0.261 0.000 1.357 203 I CB -0.461 37.706 38.000 0.279 0.000 1.051 203 I HN 0.401 nan 8.210 nan 0.000 0.409 204 L N 0.067 121.311 121.223 0.035 0.000 2.046 204 L HA -0.272 4.171 4.340 0.172 0.000 0.208 204 L C 2.444 179.218 176.870 -0.159 0.000 1.077 204 L CA 1.891 56.624 54.840 -0.179 0.000 0.747 204 L CB -0.912 40.792 42.059 -0.591 0.000 0.896 204 L HN 0.216 nan 8.230 nan 0.000 0.432 205 Y N -0.163 119.983 120.300 -0.256 0.000 2.145 205 Y HA -0.242 4.402 4.550 0.156 0.000 0.286 205 Y C 2.418 178.211 175.900 -0.178 0.000 1.145 205 Y CA 1.969 59.913 58.100 -0.260 0.000 1.148 205 Y CB -0.398 37.853 38.460 -0.348 0.000 0.981 205 Y HN 0.264 nan 8.280 nan 0.000 0.507 206 A N -0.127 122.715 122.820 0.036 0.000 1.908 206 A HA -0.204 4.219 4.320 0.172 0.000 0.218 206 A C 2.082 179.620 177.584 -0.076 0.000 1.181 206 A CA 1.823 53.815 52.037 -0.076 0.000 0.627 206 A CB -1.120 17.745 19.000 -0.224 0.000 0.818 206 A HN 0.462 nan 8.150 nan 0.000 0.445 207 L N -0.639 120.578 121.223 -0.009 0.000 1.989 207 L HA -0.134 4.309 4.340 0.172 0.000 0.211 207 L C 2.478 179.340 176.870 -0.013 0.000 1.071 207 L CA 1.706 56.567 54.840 0.035 0.000 0.749 207 L CB -0.945 41.171 42.059 0.095 0.000 0.890 207 L HN 0.398 nan 8.230 nan 0.000 0.431 208 L N -2.508 118.654 121.223 -0.102 0.000 2.240 208 L HA -0.155 4.288 4.340 0.172 0.000 0.211 208 L C 2.135 178.943 176.870 -0.105 0.000 1.106 208 L CA 0.556 55.330 54.840 -0.110 0.000 0.793 208 L CB -0.202 41.722 42.059 -0.224 0.000 0.927 208 L HN 0.308 nan 8.230 nan 0.000 0.446 209 C N -1.556 117.593 119.300 -0.252 0.000 2.800 209 C HA 0.459 5.023 4.460 0.172 0.000 0.379 209 C C 1.846 176.792 174.990 -0.075 0.000 1.304 209 C CA 0.112 58.998 59.018 -0.221 0.000 1.960 209 C CB 0.215 27.537 27.740 -0.696 0.000 2.599 209 C HN 0.730 nan 8.230 nan 0.000 0.578 210 G N 1.246 109.993 108.800 -0.089 0.000 2.217 210 G HA2 -0.212 3.852 3.960 0.172 0.000 0.246 210 G HA3 -0.212 3.852 3.960 0.172 0.000 0.246 210 G C 0.242 175.110 174.900 -0.054 0.000 0.990 210 G CA 0.887 45.951 45.100 -0.059 0.000 0.627 210 G HN 0.710 nan 8.290 nan 0.000 0.522 211 T N -1.370 113.182 114.554 -0.003 0.000 2.883 211 T HA 0.786 5.239 4.350 0.172 0.000 0.284 211 T C -0.060 174.710 174.700 0.117 0.000 1.041 211 T CA -0.941 61.187 62.100 0.048 0.000 1.007 211 T CB 2.243 71.179 68.868 0.114 0.000 1.220 211 T HN 0.531 nan 8.240 nan 0.000 0.552 212 L N 2.057 123.311 121.223 0.053 0.000 2.307 212 L HA 0.380 4.824 4.340 0.172 0.000 0.282 212 L C -1.206 175.526 176.870 -0.230 0.000 1.051 212 L CA -2.373 52.452 54.840 -0.025 0.000 0.804 212 L CB 1.594 43.651 42.059 -0.003 0.000 1.197 212 L HN 0.536 nan 8.230 nan 0.000 0.431 213 P HA -0.140 nan 4.420 nan 0.000 0.218 213 P C -0.145 176.537 177.300 -1.030 0.000 1.149 213 P CA 1.322 63.542 63.100 -1.466 0.000 0.817 213 P CB 0.112 30.694 31.700 -1.864 0.000 0.785 214 F N 0.321 120.144 119.950 -0.212 0.000 2.445 214 F HA 0.496 5.115 4.527 0.152 0.000 0.348 214 F C 0.210 175.996 175.800 -0.023 0.000 1.125 214 F CA -0.815 57.153 58.000 -0.054 0.000 0.983 214 F CB 1.496 40.509 39.000 0.023 0.000 1.198 214 F HN -0.251 nan 8.300 nan 0.000 0.436 215 D N 2.713 123.182 120.400 0.115 0.000 2.966 215 D HA 0.225 4.968 4.640 0.172 0.000 0.222 215 D C -2.090 174.241 176.300 0.051 0.000 1.292 215 D CA -0.158 53.883 54.000 0.068 0.000 0.907 215 D CB 2.451 43.278 40.800 0.046 0.000 1.621 215 D HN 0.562 nan 8.370 nan 0.000 0.557 216 D N 1.707 122.123 120.400 0.027 0.000 2.836 216 D HA 0.214 4.957 4.640 0.172 0.000 0.215 216 D C 0.698 177.004 176.300 0.010 0.000 1.255 216 D CA -0.085 53.931 54.000 0.027 0.000 0.822 216 D CB 1.848 42.672 40.800 0.040 0.000 1.656 216 D HN 0.460 nan 8.370 nan 0.000 0.511 217 E N 1.899 122.117 120.200 0.031 0.000 2.110 217 E HA -0.161 4.292 4.350 0.172 0.000 0.193 217 E C 0.882 177.506 176.600 0.040 0.000 0.988 217 E CA 1.078 57.495 56.400 0.029 0.000 0.804 217 E CB -0.482 29.241 29.700 0.037 0.000 0.745 217 E HN 0.531 nan 8.360 nan 0.000 0.458 218 H N 0.417 119.469 119.070 -0.031 0.000 2.878 218 H HA 0.261 4.920 4.556 0.173 0.000 0.290 218 H C 1.124 176.411 175.328 -0.068 0.000 1.065 218 H CA -0.004 56.023 56.048 -0.034 0.000 1.477 218 H CB 1.429 31.180 29.762 -0.018 0.000 1.484 218 H HN 0.084 nan 8.280 nan 0.000 0.504 219 V N 7.505 127.162 119.914 -0.429 0.000 2.307 219 V HA -0.143 4.080 4.120 0.172 0.000 0.245 219 V C -0.810 175.036 176.094 -0.412 0.000 1.045 219 V CA 1.322 63.380 62.300 -0.404 0.000 1.024 219 V CB -1.236 30.409 31.823 -0.297 0.000 0.651 219 V HN 0.668 nan 8.190 nan 0.000 0.449 220 P HA -0.113 nan 4.420 nan 0.000 0.219 220 P C 1.657 178.973 177.300 0.026 0.000 1.146 220 P CA 1.540 64.592 63.100 -0.080 0.000 0.808 220 P CB -0.216 31.441 31.700 -0.071 0.000 0.779 221 T N -0.529 114.060 114.554 0.058 0.000 2.904 221 T HA -0.080 4.373 4.350 0.172 0.000 0.267 221 T C 1.628 176.349 174.700 0.035 0.000 1.059 221 T CA 0.578 62.766 62.100 0.147 0.000 1.137 221 T CB -0.750 68.276 68.868 0.264 0.000 0.879 221 T HN 0.031 nan 8.240 nan 0.000 0.467 222 L N 0.679 121.835 121.223 -0.112 0.000 2.012 222 L HA -0.018 4.425 4.340 0.172 0.000 0.210 222 L C 1.817 178.583 176.870 -0.174 0.000 1.073 222 L CA 1.886 56.611 54.840 -0.192 0.000 0.748 222 L CB -0.728 41.079 42.059 -0.421 0.000 0.891 222 L HN 0.135 nan 8.230 nan 0.000 0.431 223 F N -0.001 119.936 119.950 -0.021 0.000 2.234 223 F HA -0.088 4.548 4.527 0.182 0.000 0.299 223 F C 2.519 178.286 175.800 -0.056 0.000 1.087 223 F CA 1.212 59.176 58.000 -0.060 0.000 1.340 223 F CB -0.867 38.087 39.000 -0.078 0.000 1.031 223 F HN 0.096 nan 8.300 nan 0.000 0.500 224 K N 0.942 121.429 120.400 0.146 0.000 2.057 224 K HA -0.194 4.229 4.320 0.172 0.000 0.207 224 K C 2.012 178.659 176.600 0.077 0.000 1.049 224 K CA 1.372 57.717 56.287 0.097 0.000 0.931 224 K CB -0.085 32.474 32.500 0.098 0.000 0.714 224 K HN 0.224 nan 8.250 nan 0.000 0.440 225 K N 0.448 120.905 120.400 0.095 0.000 2.026 225 K HA -0.110 4.313 4.320 0.172 0.000 0.208 225 K C 2.195 178.768 176.600 -0.044 0.000 1.048 225 K CA 1.630 58.021 56.287 0.173 0.000 0.929 225 K CB -0.185 32.514 32.500 0.333 0.000 0.713 225 K HN 0.154 nan 8.250 nan 0.000 0.439 226 I N 0.679 121.051 120.570 -0.329 0.000 2.163 226 I HA -0.293 3.980 4.170 0.172 0.000 0.243 226 I C 2.450 178.380 176.117 -0.311 0.000 1.085 226 I CA 1.335 62.213 61.300 -0.703 0.000 1.347 226 I CB -0.248 37.555 38.000 -0.328 0.000 1.044 226 I HN 0.130 nan 8.210 nan 0.000 0.408 227 R N 0.578 121.005 120.500 -0.121 0.000 2.148 227 R HA -0.060 4.383 4.340 0.172 0.000 0.223 227 R C 2.369 178.668 176.300 -0.001 0.000 1.088 227 R CA 1.178 57.243 56.100 -0.058 0.000 0.985 227 R CB -0.436 29.847 30.300 -0.028 0.000 0.880 227 R HN 0.460 nan 8.270 nan 0.000 0.451 228 G N -0.446 108.374 108.800 0.034 0.000 2.421 228 G HA2 -0.059 4.005 3.960 0.172 0.000 0.217 228 G HA3 -0.059 4.005 3.960 0.172 0.000 0.217 228 G C 0.969 175.957 174.900 0.147 0.000 1.143 228 G CA 0.668 45.822 45.100 0.090 0.000 0.784 228 G HN 0.469 nan 8.290 nan 0.000 0.541 229 G N -1.411 107.517 108.800 0.212 0.000 2.160 229 G HA2 -0.181 3.882 3.960 0.172 0.000 0.251 229 G HA3 -0.181 3.882 3.960 0.172 0.000 0.251 229 G C 0.045 175.240 174.900 0.493 0.000 1.008 229 G CA 0.257 45.585 45.100 0.380 0.000 0.724 229 G HN 0.900 nan 8.290 nan 0.000 0.514 230 V N 0.815 121.008 119.914 0.465 0.000 2.417 230 V HA 0.841 5.064 4.120 0.172 0.000 0.291 230 V C 0.152 176.421 176.094 0.292 0.000 1.024 230 V CA -0.327 62.116 62.300 0.238 0.000 0.861 230 V CB 0.957 32.847 31.823 0.112 0.000 0.985 230 V HN 0.693 nan 8.190 nan 0.000 0.436 231 F N 3.015 122.941 119.950 -0.040 0.000 2.664 231 F HA 0.740 5.376 4.527 0.182 0.000 0.317 231 F C -1.196 174.564 175.800 -0.067 0.000 1.108 231 F CA -1.632 56.221 58.000 -0.245 0.000 0.957 231 F CB 1.501 40.066 39.000 -0.725 0.000 1.365 231 F HN 0.423 nan 8.300 nan 0.000 0.475 232 Y N 3.114 123.415 120.300 0.001 0.000 2.327 232 Y HA 0.623 5.271 4.550 0.164 0.000 0.336 232 Y C -1.112 174.871 175.900 0.138 0.000 1.035 232 Y CA -1.809 56.294 58.100 0.005 0.000 1.165 232 Y CB 0.764 39.235 38.460 0.019 0.000 1.181 232 Y HN 0.512 nan 8.280 nan 0.000 0.494 233 I N 9.451 129.783 120.570 -0.397 0.000 2.354 233 I HA 0.286 4.559 4.170 0.172 0.000 0.286 233 I C -2.270 173.312 176.117 -0.891 0.000 1.007 233 I CA -2.275 58.715 61.300 -0.517 0.000 1.167 233 I CB 1.099 38.939 38.000 -0.267 0.000 1.320 233 I HN 0.569 nan 8.210 nan 0.000 0.458 234 P HA 0.141 nan 4.420 nan 0.000 0.267 234 P C 1.053 177.975 177.300 -0.631 0.000 1.200 234 P CA 0.153 62.670 63.100 -0.973 0.000 0.772 234 P CB 0.659 31.622 31.700 -1.229 0.000 0.855 235 E N 1.545 121.570 120.200 -0.291 0.000 2.265 235 E HA -0.220 4.233 4.350 0.172 0.000 0.196 235 E C 1.358 177.897 176.600 -0.103 0.000 0.996 235 E CA 1.601 57.923 56.400 -0.131 0.000 0.832 235 E CB -1.594 28.109 29.700 0.005 0.000 0.756 235 E HN 0.785 nan 8.360 nan 0.000 0.491 236 Y N -1.178 119.080 120.300 -0.070 0.000 2.529 236 Y HA 0.478 5.128 4.550 0.166 0.000 0.290 236 Y C 0.733 176.587 175.900 -0.077 0.000 1.177 236 Y CA -0.483 57.581 58.100 -0.060 0.000 1.305 236 Y CB -0.374 38.055 38.460 -0.050 0.000 1.047 236 Y HN 0.088 nan 8.280 nan 0.000 0.522 237 L N 3.037 124.104 121.223 -0.260 0.000 2.295 237 L HA 0.300 4.744 4.340 0.172 0.000 0.285 237 L C -0.431 176.358 176.870 -0.135 0.000 1.035 237 L CA -1.033 53.686 54.840 -0.202 0.000 0.806 237 L CB 1.215 43.059 42.059 -0.359 0.000 1.214 237 L HN 0.296 nan 8.230 nan 0.000 0.426 238 N N 2.102 120.759 118.700 -0.072 0.000 2.444 238 N HA 0.131 4.975 4.740 0.172 0.000 0.255 238 N C 0.740 176.211 175.510 -0.066 0.000 1.255 238 N CA -0.674 52.355 53.050 -0.035 0.000 0.933 238 N CB 0.685 39.194 38.487 0.037 0.000 1.143 238 N HN 0.347 nan 8.380 nan 0.000 0.453 239 R N 0.382 120.862 120.500 -0.032 0.000 2.105 239 R HA -0.145 4.298 4.340 0.172 0.000 0.239 239 R C 1.828 178.126 176.300 -0.003 0.000 1.135 239 R CA 1.064 57.147 56.100 -0.028 0.000 0.967 239 R CB -1.046 29.248 30.300 -0.010 0.000 0.861 239 R HN 0.787 nan 8.270 nan 0.000 0.442 240 S N 0.353 116.078 115.700 0.042 0.000 2.354 240 S HA -0.126 4.447 4.470 0.172 0.000 0.219 240 S C 1.990 176.642 174.600 0.088 0.000 1.035 240 S CA 1.659 59.947 58.200 0.148 0.000 1.037 240 S CB -0.360 62.984 63.200 0.239 0.000 0.956 240 S HN 0.200 nan 8.310 nan 0.000 0.428 241 V N 1.746 121.507 119.914 -0.254 0.000 2.427 241 V HA -0.033 4.190 4.120 0.172 0.000 0.248 241 V C 2.526 178.340 176.094 -0.467 0.000 1.051 241 V CA 1.983 63.817 62.300 -0.776 0.000 1.048 241 V CB -1.011 29.962 31.823 -1.418 0.000 0.666 241 V HN 0.580 nan 8.190 nan 0.000 0.456 242 A N -1.268 121.393 122.820 -0.266 0.000 1.902 242 A HA -0.230 4.193 4.320 0.172 0.000 0.217 242 A C 2.430 179.977 177.584 -0.062 0.000 1.181 242 A CA 2.543 54.488 52.037 -0.153 0.000 0.623 242 A CB -1.111 17.813 19.000 -0.127 0.000 0.818 242 A HN 0.510 nan 8.150 nan 0.000 0.443 243 T N -1.039 113.505 114.554 -0.017 0.000 2.995 243 T HA -0.014 4.439 4.350 0.172 0.000 0.269 243 T C 1.689 176.450 174.700 0.102 0.000 1.091 243 T CA 1.252 63.392 62.100 0.067 0.000 1.128 243 T CB -0.401 68.528 68.868 0.101 0.000 0.891 243 T HN 0.313 nan 8.240 nan 0.000 0.492 244 L N 0.474 121.662 121.223 -0.059 0.000 2.044 244 L HA 0.242 4.685 4.340 0.172 0.000 0.205 244 L C 2.129 178.929 176.870 -0.116 0.000 1.075 244 L CA 1.595 56.286 54.840 -0.249 0.000 0.747 244 L CB -0.574 41.039 42.059 -0.744 0.000 0.903 244 L HN 0.249 nan 8.230 nan 0.000 0.435 245 L N -1.078 120.051 121.223 -0.158 0.000 2.046 245 L HA -0.236 4.208 4.340 0.172 0.000 0.208 245 L C 2.571 179.501 176.870 0.100 0.000 1.077 245 L CA 1.736 56.519 54.840 -0.095 0.000 0.747 245 L CB -0.433 41.571 42.059 -0.093 0.000 0.896 245 L HN 0.315 nan 8.230 nan 0.000 0.432 246 M N -1.563 118.170 119.600 0.221 0.000 2.358 246 M HA -0.228 4.356 4.480 0.172 0.000 0.264 246 M C 2.115 178.574 176.300 0.264 0.000 1.064 246 M CA 1.288 56.772 55.300 0.307 0.000 1.093 246 M CB -0.420 32.277 32.600 0.162 0.000 1.401 246 M HN 0.270 nan 8.290 nan 0.000 0.440 247 H N -0.165 118.955 119.070 0.084 0.000 2.497 247 H HA 0.151 4.810 4.556 0.173 0.000 0.282 247 H C 1.696 177.065 175.328 0.068 0.000 1.003 247 H CA 1.264 57.357 56.048 0.074 0.000 1.307 247 H CB 0.201 30.003 29.762 0.067 0.000 1.437 247 H HN 0.253 nan 8.280 nan 0.000 0.544 248 M N -0.593 119.008 119.600 0.002 0.000 2.388 248 M HA 0.051 4.635 4.480 0.172 0.000 0.265 248 M C 0.704 177.000 176.300 -0.006 0.000 1.088 248 M CA 0.893 56.156 55.300 -0.062 0.000 1.134 248 M CB 0.451 33.009 32.600 -0.069 0.000 1.384 248 M HN 0.111 nan 8.290 nan 0.000 0.447 249 L N 0.413 121.650 121.223 0.024 0.000 2.984 249 L HA 0.165 4.609 4.340 0.172 0.000 0.246 249 L C 0.109 177.142 176.870 0.272 0.000 1.268 249 L CA -0.406 54.479 54.840 0.075 0.000 1.054 249 L CB -0.028 41.930 42.059 -0.168 0.000 1.393 249 L HN 0.138 nan 8.230 nan 0.000 0.532 250 Q N 0.516 120.449 119.800 0.222 0.000 2.313 250 Q HA 0.040 4.484 4.340 0.172 0.000 0.266 250 Q C 1.472 177.586 176.000 0.190 0.000 0.989 250 Q CA 0.015 55.941 55.803 0.206 0.000 0.890 250 Q CB 2.218 31.050 28.738 0.158 0.000 1.200 250 Q HN 0.262 nan 8.270 nan 0.000 0.396 251 V N -0.464 119.543 119.914 0.156 0.000 2.343 251 V HA -0.126 4.097 4.120 0.172 0.000 0.247 251 V C 0.710 176.822 176.094 0.030 0.000 1.051 251 V CA 1.388 63.734 62.300 0.077 0.000 1.036 251 V CB -0.276 31.576 31.823 0.049 0.000 0.654 251 V HN 0.568 nan 8.190 nan 0.000 0.451 252 D N 1.585 122.013 120.400 0.046 0.000 2.336 252 D HA 0.262 5.005 4.640 0.172 0.000 0.249 252 D C -1.681 174.638 176.300 0.031 0.000 1.213 252 D CA -2.442 51.575 54.000 0.029 0.000 0.870 252 D CB 1.582 42.404 40.800 0.037 0.000 1.076 252 D HN 0.179 nan 8.370 nan 0.000 0.483 253 P HA -0.074 nan 4.420 nan 0.000 0.222 253 P C 1.288 178.596 177.300 0.013 0.000 1.147 253 P CA 0.554 63.660 63.100 0.009 0.000 0.790 253 P CB 0.258 31.954 31.700 -0.006 0.000 0.780 254 L N -0.943 120.291 121.223 0.018 0.000 2.275 254 L HA -0.087 4.356 4.340 0.172 0.000 0.215 254 L C 1.913 178.810 176.870 0.044 0.000 1.119 254 L CA 1.705 56.559 54.840 0.024 0.000 0.790 254 L CB -0.666 41.406 42.059 0.021 0.000 0.919 254 L HN -0.087 nan 8.230 nan 0.000 0.443 255 K N -1.218 119.218 120.400 0.059 0.000 2.355 255 K HA 0.136 4.559 4.320 0.172 0.000 0.198 255 K C 0.721 177.382 176.600 0.102 0.000 1.039 255 K CA -0.234 56.116 56.287 0.105 0.000 1.075 255 K CB 0.482 33.050 32.500 0.113 0.000 0.870 255 K HN 0.056 nan 8.250 nan 0.000 0.540 256 R N 1.553 122.063 120.500 0.018 0.000 2.543 256 R HA 0.236 4.680 4.340 0.172 0.000 0.277 256 R C -0.408 175.751 176.300 -0.235 0.000 1.074 256 R CA -0.159 55.888 56.100 -0.089 0.000 1.076 256 R CB 0.638 30.933 30.300 -0.009 0.000 0.993 256 R HN 0.056 nan 8.270 nan 0.000 0.459 257 A N 2.757 125.236 122.820 -0.569 0.000 2.520 257 A HA 0.111 4.534 4.320 0.172 0.000 0.235 257 A C 0.371 177.863 177.584 -0.153 0.000 1.065 257 A CA 0.242 51.971 52.037 -0.513 0.000 0.764 257 A CB 0.128 18.801 19.000 -0.545 0.000 1.002 257 A HN 0.862 nan 8.150 nan 0.000 0.502 258 T N -0.441 114.075 114.554 -0.063 0.000 2.884 258 T HA 0.526 4.979 4.350 0.172 0.000 0.277 258 T C 1.244 175.927 174.700 -0.028 0.000 0.976 258 T CA -0.227 61.862 62.100 -0.019 0.000 0.956 258 T CB 0.453 69.321 68.868 0.001 0.000 1.113 258 T HN 0.356 nan 8.240 nan 0.000 0.554 259 I N 0.134 120.699 120.570 -0.008 0.000 2.286 259 I HA -0.083 4.190 4.170 0.172 0.000 0.248 259 I C 2.757 178.787 176.117 -0.145 0.000 1.115 259 I CA 1.444 62.707 61.300 -0.061 0.000 1.392 259 I CB -0.340 37.673 38.000 0.023 0.000 1.065 259 I HN 0.724 nan 8.210 nan 0.000 0.418 260 K N 0.736 121.086 120.400 -0.082 0.000 2.217 260 K HA -0.171 4.252 4.320 0.172 0.000 0.202 260 K C 1.585 178.156 176.600 -0.048 0.000 1.051 260 K CA 1.261 57.496 56.287 -0.086 0.000 0.952 260 K CB 0.069 32.547 32.500 -0.036 0.000 0.736 260 K HN 0.182 nan 8.250 nan 0.000 0.453 261 D N 0.635 121.033 120.400 -0.004 0.000 2.144 261 D HA -0.141 4.602 4.640 0.172 0.000 0.199 261 D C 1.703 178.048 176.300 0.076 0.000 0.984 261 D CA 1.135 55.183 54.000 0.080 0.000 0.834 261 D CB 0.018 40.910 40.800 0.154 0.000 0.955 261 D HN 0.315 nan 8.370 nan 0.000 0.465 262 I N 0.182 120.713 120.570 -0.065 0.000 2.406 262 I HA -0.112 4.162 4.170 0.172 0.000 0.249 262 I C 2.327 178.238 176.117 -0.343 0.000 1.122 262 I CA 0.616 61.791 61.300 -0.208 0.000 1.431 262 I CB -0.053 37.718 38.000 -0.380 0.000 1.087 262 I HN -0.163 nan 8.210 nan 0.000 0.424 263 R N 0.847 121.148 120.500 -0.332 0.000 2.148 263 R HA -0.099 4.344 4.340 0.172 0.000 0.227 263 R C 1.534 177.875 176.300 0.068 0.000 1.103 263 R CA 0.971 56.961 56.100 -0.182 0.000 0.983 263 R CB -0.101 29.989 30.300 -0.350 0.000 0.874 263 R HN 0.416 nan 8.270 nan 0.000 0.451 264 E N -0.456 119.780 120.200 0.059 0.000 2.479 264 E HA -0.013 4.441 4.350 0.172 0.000 0.193 264 E C -0.063 176.621 176.600 0.139 0.000 1.049 264 E CA -0.130 56.321 56.400 0.085 0.000 0.870 264 E CB 0.186 29.914 29.700 0.047 0.000 0.944 264 E HN 0.261 nan 8.360 nan 0.000 0.492 265 H N 1.149 120.304 119.070 0.142 0.000 2.652 265 H HA 0.013 4.674 4.556 0.175 0.000 0.349 265 H C 0.683 176.144 175.328 0.222 0.000 1.099 265 H CA 0.430 56.593 56.048 0.190 0.000 1.417 265 H CB 0.961 30.872 29.762 0.248 0.000 1.457 265 H HN 0.100 nan 8.280 nan 0.000 0.568 266 E N 3.375 123.522 120.200 -0.089 0.000 2.048 266 E HA -0.285 4.168 4.350 0.172 0.000 0.202 266 E C 1.835 178.619 176.600 0.307 0.000 1.021 266 E CA 1.943 58.385 56.400 0.069 0.000 0.825 266 E CB -0.284 29.395 29.700 -0.034 0.000 0.756 266 E HN 0.743 nan 8.360 nan 0.000 0.454 267 W N 0.413 121.957 121.300 0.408 0.000 2.402 267 W HA -0.109 4.655 4.660 0.172 0.000 0.286 267 W C 1.937 178.621 176.519 0.276 0.000 1.221 267 W CA 1.035 58.565 57.345 0.308 0.000 1.257 267 W CB -0.184 29.449 29.460 0.288 0.000 1.120 267 W HN 0.050 nan 8.180 nan 0.000 0.551 268 F N 1.260 121.435 119.950 0.375 0.000 2.293 268 F HA 0.037 4.665 4.527 0.169 0.000 0.297 268 F C 2.163 177.973 175.800 0.016 0.000 1.089 268 F CA 1.577 59.675 58.000 0.164 0.000 1.377 268 F CB -0.335 38.864 39.000 0.331 0.000 1.051 268 F HN -0.307 nan 8.300 nan 0.000 0.511 269 K N 0.237 120.722 120.400 0.143 0.000 2.209 269 K HA -0.128 4.295 4.320 0.172 0.000 0.204 269 K C 0.496 177.028 176.600 -0.112 0.000 1.048 269 K CA 0.596 56.894 56.287 0.019 0.000 0.940 269 K CB -0.237 32.307 32.500 0.074 0.000 0.729 269 K HN 0.368 nan 8.250 nan 0.000 0.451 270 Q N 1.335 121.036 119.800 -0.165 0.000 2.274 270 Q HA -0.065 4.378 4.340 0.172 0.000 0.280 270 Q C -0.605 175.252 176.000 -0.239 0.000 1.047 270 Q CA 0.214 55.901 55.803 -0.192 0.000 0.907 270 Q CB 0.595 29.196 28.738 -0.228 0.000 1.171 270 Q HN 0.147 nan 8.270 nan 0.000 0.381 271 D N 0.924 121.228 120.400 -0.160 0.000 2.911 271 D HA -0.203 4.540 4.640 0.172 0.000 0.227 271 D C -0.690 175.513 176.300 -0.162 0.000 1.164 271 D CA 0.705 54.621 54.000 -0.141 0.000 0.782 271 D CB -0.919 39.796 40.800 -0.142 0.000 1.094 271 D HN 0.345 nan 8.370 nan 0.000 0.425 272 L N 1.043 122.158 121.223 -0.180 0.000 2.433 272 L HA 0.331 4.775 4.340 0.172 0.000 0.275 272 L C -1.927 174.886 176.870 -0.095 0.000 1.128 272 L CA -1.021 53.705 54.840 -0.189 0.000 0.875 272 L CB 0.372 42.310 42.059 -0.201 0.000 1.171 272 L HN -0.240 nan 8.230 nan 0.000 0.463 273 P HA 0.164 nan 4.420 nan 0.000 0.271 273 P C 0.388 177.650 177.300 -0.064 0.000 1.226 273 P CA -0.100 62.974 63.100 -0.044 0.000 0.765 273 P CB 0.728 32.406 31.700 -0.038 0.000 0.835 274 S N 1.853 117.579 115.700 0.044 0.000 2.507 274 S HA -0.202 4.371 4.470 0.172 0.000 0.235 274 S C 1.592 176.246 174.600 0.090 0.000 0.988 274 S CA 0.556 58.800 58.200 0.074 0.000 0.944 274 S CB -1.221 62.029 63.200 0.083 0.000 0.762 274 S HN 0.618 nan 8.310 nan 0.000 0.526 275 Y N 0.928 121.238 120.300 0.017 0.000 2.457 275 Y HA 0.376 5.029 4.550 0.172 0.000 0.292 275 Y C 1.616 177.478 175.900 -0.063 0.000 1.125 275 Y CA -0.064 58.025 58.100 -0.019 0.000 1.254 275 Y CB -0.516 37.915 38.460 -0.048 0.000 1.012 275 Y HN 0.166 nan 8.280 nan 0.000 0.555 276 L N -0.709 120.114 121.223 -0.668 0.000 2.291 276 L HA 0.006 4.449 4.340 0.172 0.000 0.214 276 L C -0.298 176.112 176.870 -0.767 0.000 1.120 276 L CA 0.784 55.171 54.840 -0.754 0.000 0.799 276 L CB -0.176 41.401 42.059 -0.803 0.000 0.925 276 L HN 0.165 nan 8.230 nan 0.000 0.446 277 F N -0.227 119.706 119.950 -0.029 0.000 2.809 277 F HA 0.358 4.987 4.527 0.170 0.000 0.369 277 F C -1.976 173.856 175.800 0.053 0.000 1.225 277 F CA -1.933 56.094 58.000 0.045 0.000 1.201 277 F CB 0.083 39.120 39.000 0.060 0.000 1.527 277 F HN -0.145 nan 8.300 nan 0.000 0.565 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.181 63.100 0.134 0.000 0.800 278 P CB 0.000 31.768 31.700 0.113 0.000 0.726