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 1rzr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNVTIYDVAR EASVSXATVS RVVNGNPNVK PSTRKKVLET IERLGYRPNA DATA SEQUENCE VARGLASKKT TTVGVIIPDI SNIFYAELAR GIEDIATXYK YNIILSNSDQ DATA SEQUENCE NQDKELHLLN NXLGKQVDGI IFXSGNVTEE HVEELKKSPV PVVLAASIES DATA SEQUENCE TNQIPSVTID YEQAAFDAVQ SLIDSGHKNI AFVSGTLEEP INHAKKVKGY DATA SEQUENCE KRALTESGLP VRDSYIVEGD YTYDSGIEAV EKLLEEDEKP TAIFVGTDEX DATA SEQUENCE ALGVIHGAQD RGLNVPNDLE IIGFDNTRLS TXVRPQLTSV VQPXYDIGAV DATA SEQUENCE AXRLLTKYXN KETVDSSIVQ LPHRIEFRQS TK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.013 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 N N 1.481 120.182 118.700 0.002 0.000 2.458 2 N HA 0.425 5.165 4.740 -0.000 0.000 0.258 2 N C -1.104 174.440 175.510 0.056 0.000 1.219 2 N CA -0.053 52.993 53.050 -0.006 0.000 0.902 2 N CB 1.002 39.481 38.487 -0.013 0.000 1.076 2 N HN 0.329 nan 8.380 nan 0.000 0.455 3 V N 1.767 121.758 119.914 0.128 0.000 2.525 3 V HA 0.307 4.427 4.120 -0.000 0.000 0.299 3 V C 0.567 176.830 176.094 0.281 0.000 1.034 3 V CA -1.022 61.396 62.300 0.196 0.000 0.863 3 V CB 1.288 33.245 31.823 0.224 0.000 0.999 3 V HN 0.957 nan 8.190 nan 0.000 0.423 4 T N 3.259 117.930 114.554 0.196 0.000 2.908 4 T HA 0.021 4.370 4.350 -0.000 0.000 0.325 4 T C 1.069 175.891 174.700 0.204 0.000 1.092 4 T CA 0.309 62.531 62.100 0.204 0.000 1.125 4 T CB 0.148 69.112 68.868 0.160 0.000 1.016 4 T HN 0.577 nan 8.240 nan 0.000 0.550 5 I N 3.946 124.623 120.570 0.178 0.000 3.083 5 I HA 0.042 4.212 4.170 -0.000 0.000 0.273 5 I C 1.404 177.542 176.117 0.035 0.000 1.297 5 I CA 1.040 62.351 61.300 0.018 0.000 1.452 5 I CB -0.599 37.429 38.000 0.046 0.000 1.078 5 I HN 0.814 nan 8.210 nan 0.000 0.484 6 Y N 0.109 120.395 120.300 -0.024 0.000 2.314 6 Y HA -0.116 4.434 4.550 -0.000 0.000 0.294 6 Y C 2.075 177.956 175.900 -0.032 0.000 1.119 6 Y CA 1.173 59.259 58.100 -0.025 0.000 1.179 6 Y CB -0.012 38.445 38.460 -0.005 0.000 1.025 6 Y HN 0.177 nan 8.280 nan 0.000 0.541 7 D N 0.114 120.547 120.400 0.055 0.000 2.095 7 D HA -0.210 4.430 4.640 -0.000 0.000 0.192 7 D C 2.400 178.627 176.300 -0.122 0.000 0.990 7 D CA 2.085 56.064 54.000 -0.036 0.000 0.836 7 D CB -0.701 40.132 40.800 0.054 0.000 0.979 7 D HN 0.272 nan 8.370 nan 0.000 0.447 8 V N 1.984 121.822 119.914 -0.126 0.000 2.250 8 V HA -0.334 3.786 4.120 -0.000 0.000 0.250 8 V C 2.629 178.619 176.094 -0.173 0.000 1.060 8 V CA 2.243 64.438 62.300 -0.174 0.000 1.030 8 V CB -1.106 30.525 31.823 -0.320 0.000 0.643 8 V HN 0.248 nan 8.190 nan 0.000 0.445 9 A N -0.245 122.464 122.820 -0.186 0.000 1.985 9 A HA -0.320 3.999 4.320 -0.000 0.000 0.223 9 A C 2.319 179.794 177.584 -0.182 0.000 1.189 9 A CA 2.382 54.317 52.037 -0.170 0.000 0.658 9 A CB -0.497 18.407 19.000 -0.159 0.000 0.820 9 A HN 0.494 nan 8.150 nan 0.000 0.464 10 R N -0.758 119.601 120.500 -0.235 0.000 2.055 10 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 10 R C 1.820 178.042 176.300 -0.131 0.000 1.135 10 R CA 1.149 57.126 56.100 -0.205 0.000 0.959 10 R CB -0.904 29.238 30.300 -0.263 0.000 0.854 10 R HN 0.572 nan 8.270 nan 0.000 0.431 11 E N 1.027 121.158 120.200 -0.115 0.000 2.273 11 E HA -0.136 4.213 4.350 -0.000 0.000 0.198 11 E C 1.516 178.074 176.600 -0.070 0.000 1.002 11 E CA 1.308 57.661 56.400 -0.079 0.000 0.828 11 E CB -0.115 29.546 29.700 -0.065 0.000 0.747 11 E HN 0.323 nan 8.360 nan 0.000 0.491 12 A N -0.268 122.502 122.820 -0.083 0.000 2.252 12 A HA 0.185 4.505 4.320 -0.000 0.000 0.213 12 A C 0.975 178.521 177.584 -0.065 0.000 1.188 12 A CA 0.471 52.466 52.037 -0.069 0.000 0.863 12 A CB 0.348 19.301 19.000 -0.077 0.000 0.893 12 A HN 0.019 nan 8.150 nan 0.000 0.495 13 S N -1.128 114.527 115.700 -0.076 0.000 3.698 13 S HA -0.156 4.314 4.470 -0.000 0.000 0.338 13 S C 0.414 174.978 174.600 -0.060 0.000 1.089 13 S CA 0.618 58.778 58.200 -0.067 0.000 0.991 13 S CB -2.259 60.911 63.200 -0.050 0.000 0.909 13 S HN 1.482 nan 8.310 nan 0.000 0.485 14 V N -3.180 116.692 119.914 -0.070 0.000 4.114 14 V HA 1.014 5.134 4.120 -0.000 0.000 0.293 14 V C 0.579 176.636 176.094 -0.061 0.000 1.371 14 V CA -0.009 62.257 62.300 -0.058 0.000 0.929 14 V CB 1.443 33.233 31.823 -0.056 0.000 1.281 14 V HN 0.310 nan 8.190 nan 0.000 0.468 18 T N -0.856 113.688 114.554 -0.017 0.000 2.976 18 T HA 0.061 4.411 4.350 -0.000 0.000 0.257 18 T C 1.736 176.416 174.700 -0.033 0.000 1.051 18 T CA 1.523 63.609 62.100 -0.022 0.000 1.141 18 T CB -0.789 68.064 68.868 -0.026 0.000 0.881 18 T HN 0.386 nan 8.240 nan 0.000 0.461 19 V N 2.375 122.258 119.914 -0.051 0.000 2.282 19 V HA -0.220 3.900 4.120 -0.000 0.000 0.249 19 V C 3.026 179.088 176.094 -0.052 0.000 1.057 19 V CA 2.004 64.255 62.300 -0.083 0.000 1.032 19 V CB -1.494 30.248 31.823 -0.136 0.000 0.645 19 V HN 0.640 nan 8.190 nan 0.000 0.447 20 S N 0.650 116.335 115.700 -0.025 0.000 2.377 20 S HA -0.335 4.135 4.470 -0.000 0.000 0.224 20 S C 2.197 176.802 174.600 0.008 0.000 1.042 20 S CA 2.416 60.620 58.200 0.006 0.000 1.086 20 S CB -0.395 62.812 63.200 0.012 0.000 0.995 20 S HN 0.620 nan 8.310 nan 0.000 0.428 21 R N 0.026 120.526 120.500 -0.000 0.000 2.127 21 R HA -0.049 4.291 4.340 -0.000 0.000 0.238 21 R C 2.312 178.612 176.300 0.000 0.000 1.134 21 R CA 1.513 57.614 56.100 0.001 0.000 0.975 21 R CB -0.683 29.615 30.300 -0.003 0.000 0.865 21 R HN 0.385 nan 8.270 nan 0.000 0.447 22 V N 0.362 120.272 119.914 -0.007 0.000 2.307 22 V HA -0.208 3.911 4.120 -0.000 0.000 0.245 22 V C 2.345 178.444 176.094 0.010 0.000 1.045 22 V CA 1.564 63.860 62.300 -0.007 0.000 1.024 22 V CB -0.366 31.444 31.823 -0.023 0.000 0.651 22 V HN 0.100 nan 8.190 nan 0.000 0.449 23 V N 0.674 120.601 119.914 0.022 0.000 2.220 23 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 23 V C 2.180 178.298 176.094 0.040 0.000 1.049 23 V CA 2.352 64.687 62.300 0.058 0.000 1.003 23 V CB -0.842 31.048 31.823 0.111 0.000 0.634 23 V HN 0.577 nan 8.190 nan 0.000 0.444 24 N N 0.470 119.188 118.700 0.031 0.000 2.573 24 N HA -0.037 4.703 4.740 -0.000 0.000 0.187 24 N C 1.179 176.695 175.510 0.011 0.000 1.107 24 N CA 0.979 54.039 53.050 0.018 0.000 0.918 24 N CB -0.202 38.294 38.487 0.015 0.000 0.966 24 N HN 0.642 nan 8.380 nan 0.000 0.448 25 G N 0.697 109.503 108.800 0.010 0.000 2.222 25 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.234 25 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.234 25 G C 0.020 174.922 174.900 0.004 0.000 0.698 25 G CA 0.733 45.837 45.100 0.006 0.000 1.094 25 G HN 0.757 nan 8.290 nan 0.000 0.316 26 N N 0.583 119.285 118.700 0.003 0.000 2.469 26 N HA 0.960 5.700 4.740 -0.000 0.000 0.286 26 N C -1.180 174.331 175.510 0.002 0.000 1.275 26 N CA -0.511 52.541 53.050 0.003 0.000 0.790 26 N CB 1.176 nan 38.487 nan 0.000 1.446 26 N HN 1.133 nan 8.380 nan 0.000 0.501 27 P HA 0.505 nan 4.420 nan 0.000 0.252 27 P C 0.164 177.465 177.300 0.000 0.000 1.694 27 P CA 1.408 64.508 63.100 0.001 0.000 1.163 27 P CB -1.480 nan 31.700 nan 0.000 1.934 28 N N -0.108 118.592 118.700 -0.001 0.000 2.170 28 N HA 0.411 5.150 4.740 -0.000 0.000 0.230 28 N C -0.474 175.033 175.510 -0.004 0.000 1.402 28 N CA 0.562 53.611 53.050 -0.002 0.000 0.830 28 N CB 0.273 nan 38.487 nan 0.000 1.259 28 N HN 0.257 nan 8.380 nan 0.000 0.532 29 V N 0.460 120.371 119.914 -0.005 0.000 2.888 29 V HA 0.497 4.617 4.120 -0.000 0.000 0.309 29 V C -0.291 175.799 176.094 -0.007 0.000 1.114 29 V CA -1.178 61.118 62.300 -0.007 0.000 0.940 29 V CB 2.051 33.868 31.823 -0.009 0.000 1.021 29 V HN 0.490 nan 8.190 nan 0.000 0.426 30 K N 4.324 124.719 120.400 -0.008 0.000 2.298 30 K HA 0.319 4.639 4.320 -0.000 0.000 0.280 30 K C -1.814 174.782 176.600 -0.008 0.000 1.032 30 K CA -1.478 54.804 56.287 -0.008 0.000 0.958 30 K CB 1.484 33.979 32.500 -0.008 0.000 0.978 30 K HN 0.298 nan 8.250 nan 0.000 0.472 31 P HA -0.213 nan 4.420 nan 0.000 0.221 31 P C 0.798 178.094 177.300 -0.008 0.000 1.141 31 P CA 1.065 64.161 63.100 -0.007 0.000 0.794 31 P CB 0.255 31.952 31.700 -0.005 0.000 0.764 32 S N -2.150 113.544 115.700 -0.009 0.000 2.356 32 S HA -0.080 4.390 4.470 -0.000 0.000 0.219 32 S C 1.928 176.520 174.600 -0.014 0.000 1.036 32 S CA 1.668 59.861 58.200 -0.011 0.000 0.965 32 S CB -1.197 61.997 63.200 -0.010 0.000 0.864 32 S HN 0.054 nan 8.310 nan 0.000 0.471 33 T N 2.291 116.836 114.554 -0.015 0.000 2.643 33 T HA -0.093 4.257 4.350 -0.000 0.000 0.264 33 T C 1.920 176.609 174.700 -0.020 0.000 1.045 33 T CA 1.673 63.761 62.100 -0.019 0.000 1.155 33 T CB -0.489 68.367 68.868 -0.019 0.000 0.863 33 T HN 0.484 nan 8.240 nan 0.000 0.420 34 R N 0.684 121.175 120.500 -0.015 0.000 2.204 34 R HA -0.164 4.176 4.340 -0.000 0.000 0.253 34 R C 2.001 178.293 176.300 -0.013 0.000 1.172 34 R CA 1.345 57.437 56.100 -0.013 0.000 0.994 34 R CB 0.061 30.356 30.300 -0.009 0.000 0.874 34 R HN 0.129 nan 8.270 nan 0.000 0.462 35 K N 0.047 120.440 120.400 -0.013 0.000 2.190 35 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 35 K C 1.699 178.290 176.600 -0.015 0.000 1.045 35 K CA 0.782 57.062 56.287 -0.011 0.000 0.976 35 K CB -0.255 32.240 32.500 -0.008 0.000 0.849 35 K HN 0.120 nan 8.250 nan 0.000 0.468 36 K N 1.276 121.665 120.400 -0.018 0.000 2.059 36 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 36 K C 1.941 178.524 176.600 -0.029 0.000 1.050 36 K CA 1.762 58.036 56.287 -0.022 0.000 0.927 36 K CB -0.144 32.341 32.500 -0.025 0.000 0.714 36 K HN -0.014 nan 8.250 nan 0.000 0.447 37 V N 1.085 120.977 119.914 -0.035 0.000 2.649 37 V HA -0.086 4.034 4.120 -0.000 0.000 0.248 37 V C 2.021 178.091 176.094 -0.040 0.000 1.054 37 V CA 1.103 63.373 62.300 -0.050 0.000 1.073 37 V CB -0.113 31.671 31.823 -0.066 0.000 0.699 37 V HN 0.459 nan 8.190 nan 0.000 0.463 38 L N -0.222 120.987 121.223 -0.023 0.000 2.187 38 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 38 L C 2.349 179.219 176.870 0.000 0.000 1.100 38 L CA 1.933 56.769 54.840 -0.006 0.000 0.765 38 L CB -0.066 41.992 42.059 -0.001 0.000 0.904 38 L HN 0.369 nan 8.230 nan 0.000 0.437 39 E N -0.760 119.435 120.200 -0.007 0.000 2.075 39 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 39 E C 2.027 178.624 176.600 -0.005 0.000 0.969 39 E CA 1.283 57.681 56.400 -0.003 0.000 0.815 39 E CB -0.366 29.330 29.700 -0.006 0.000 0.776 39 E HN 0.257 nan 8.360 nan 0.000 0.457 40 T N 1.130 115.673 114.554 -0.019 0.000 2.836 40 T HA -0.172 4.177 4.350 -0.000 0.000 0.268 40 T C 1.700 176.390 174.700 -0.017 0.000 1.080 40 T CA 1.050 63.134 62.100 -0.028 0.000 1.128 40 T CB -0.246 68.590 68.868 -0.052 0.000 0.839 40 T HN 0.136 nan 8.240 nan 0.000 0.507 41 I N 0.024 120.591 120.570 -0.004 0.000 2.480 41 I HA -0.042 4.128 4.170 -0.000 0.000 0.251 41 I C 2.601 178.757 176.117 0.064 0.000 1.124 41 I CA 0.953 62.278 61.300 0.042 0.000 1.444 41 I CB -0.274 37.772 38.000 0.076 0.000 1.098 41 I HN 0.254 nan 8.210 nan 0.000 0.428 42 E N 1.223 121.447 120.200 0.041 0.000 2.077 42 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 42 E C 2.374 178.991 176.600 0.029 0.000 0.989 42 E CA 1.198 57.619 56.400 0.035 0.000 0.800 42 E CB 0.174 29.888 29.700 0.022 0.000 0.746 42 E HN 0.320 nan 8.360 nan 0.000 0.452 43 R N -0.114 120.399 120.500 0.021 0.000 2.064 43 R HA -0.099 4.241 4.340 -0.000 0.000 0.228 43 R C 2.312 178.626 176.300 0.023 0.000 1.144 43 R CA 0.967 57.077 56.100 0.016 0.000 0.932 43 R CB -0.556 29.748 30.300 0.007 0.000 0.833 43 R HN 0.214 nan 8.270 nan 0.000 0.429 44 L N 0.863 122.102 121.223 0.026 0.000 2.362 44 L HA 0.084 4.424 4.340 -0.000 0.000 0.219 44 L C 0.172 177.080 176.870 0.065 0.000 1.134 44 L CA 1.412 56.275 54.840 0.037 0.000 0.807 44 L CB -1.095 40.980 42.059 0.028 0.000 0.927 44 L HN 0.477 nan 8.230 nan 0.000 0.447 45 G N -0.117 108.728 108.800 0.074 0.000 3.341 45 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.374 45 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.374 45 G C -0.818 174.170 174.900 0.147 0.000 0.885 45 G CA 0.262 45.412 45.100 0.084 0.000 0.740 45 G HN 0.484 nan 8.290 nan 0.000 0.390 46 Y N 3.561 123.862 120.300 0.002 0.000 2.373 46 Y HA 0.711 5.260 4.550 -0.000 0.000 0.336 46 Y C 0.216 176.117 175.900 0.003 0.000 0.979 46 Y CA -1.343 56.759 58.100 0.004 0.000 1.080 46 Y CB 1.502 39.964 38.460 0.003 0.000 1.190 46 Y HN 0.817 nan 8.280 nan 0.000 0.446 47 R N 6.916 127.035 120.500 -0.636 0.000 2.472 47 R HA 0.495 4.835 4.340 -0.000 0.000 0.294 47 R C -3.187 172.699 176.300 -0.690 0.000 1.243 47 R CA -1.796 53.989 56.100 -0.526 0.000 1.023 47 R CB 0.981 31.141 30.300 -0.233 0.000 1.157 47 R HN 0.378 nan 8.270 nan 0.000 0.530 48 P HA -0.049 nan 4.420 nan 0.000 0.267 48 P C -0.905 176.286 177.300 -0.182 0.000 1.200 48 P CA -0.168 62.668 63.100 -0.440 0.000 0.772 48 P CB 0.687 32.290 31.700 -0.161 0.000 0.855 49 N N 1.264 119.916 118.700 -0.080 0.000 2.408 49 N HA 0.188 4.928 4.740 -0.000 0.000 0.257 49 N C 0.991 176.485 175.510 -0.026 0.000 1.064 49 N CA -0.218 52.805 53.050 -0.046 0.000 0.952 49 N CB 1.262 39.738 38.487 -0.018 0.000 1.093 49 N HN 0.465 nan 8.380 nan 0.000 0.490 50 A N 2.381 125.180 122.820 -0.034 0.000 2.235 50 A HA 0.030 4.350 4.320 -0.000 0.000 0.208 50 A C 1.647 179.220 177.584 -0.018 0.000 1.172 50 A CA 0.483 52.504 52.037 -0.027 0.000 0.786 50 A CB 0.116 19.096 19.000 -0.033 0.000 0.804 50 A HN 0.485 nan 8.150 nan 0.000 0.479 51 V N -1.309 118.596 119.914 -0.014 0.000 2.788 51 V HA 0.016 4.136 4.120 -0.000 0.000 0.241 51 V C 2.831 178.924 176.094 -0.003 0.000 1.083 51 V CA 1.305 63.600 62.300 -0.009 0.000 1.103 51 V CB -0.463 31.355 31.823 -0.009 0.000 0.800 51 V HN 0.499 nan 8.190 nan 0.000 0.476 52 A N 0.336 123.157 122.820 0.002 0.000 1.969 52 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 52 A C 2.347 179.938 177.584 0.011 0.000 1.169 52 A CA 1.732 53.775 52.037 0.009 0.000 0.635 52 A CB -0.475 18.536 19.000 0.018 0.000 0.810 52 A HN 0.383 nan 8.150 nan 0.000 0.445 53 R N -0.201 120.305 120.500 0.010 0.000 2.064 53 R HA -0.105 4.235 4.340 -0.000 0.000 0.228 53 R C 2.325 178.627 176.300 0.003 0.000 1.144 53 R CA 1.834 57.940 56.100 0.010 0.000 0.932 53 R CB -1.113 29.191 30.300 0.007 0.000 0.833 53 R HN 0.406 nan 8.270 nan 0.000 0.429 54 G N 2.110 110.907 108.800 -0.004 0.000 2.475 54 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 54 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 54 G C 1.631 176.531 174.900 -0.001 0.000 1.125 54 G CA 0.596 45.693 45.100 -0.005 0.000 0.755 54 G HN 0.311 nan 8.290 nan 0.000 0.565 55 L N 0.453 121.676 121.223 0.001 0.000 1.976 55 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 55 L C 3.182 180.054 176.870 0.004 0.000 1.071 55 L CA 1.774 56.615 54.840 0.002 0.000 0.746 55 L CB -0.446 41.615 42.059 0.002 0.000 0.890 55 L HN 0.329 nan 8.230 nan 0.000 0.432 56 A N -1.027 121.797 122.820 0.006 0.000 2.121 56 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 56 A C 1.914 179.503 177.584 0.007 0.000 1.154 56 A CA 1.503 53.545 52.037 0.008 0.000 0.679 56 A CB -0.374 18.632 19.000 0.011 0.000 0.795 56 A HN 0.635 nan 8.150 nan 0.000 0.458 57 S N -2.095 113.609 115.700 0.006 0.000 2.730 57 S HA 0.320 4.790 4.470 -0.000 0.000 0.244 57 S C 0.352 174.955 174.600 0.006 0.000 1.022 57 S CA 0.209 58.413 58.200 0.006 0.000 1.014 57 S CB 0.023 63.225 63.200 0.004 0.000 0.963 57 S HN 0.342 nan 8.310 nan 0.000 0.540 58 K N 0.581 120.984 120.400 0.006 0.000 2.914 58 K HA -0.216 4.104 4.320 -0.000 0.000 0.253 58 K C -0.573 176.033 176.600 0.011 0.000 0.986 58 K CA 1.298 57.590 56.287 0.008 0.000 0.730 58 K CB -2.161 30.345 32.500 0.010 0.000 1.228 58 K HN 0.600 nan 8.250 nan 0.000 0.483 59 K N -0.976 119.427 120.400 0.005 0.000 2.535 59 K HA 0.283 4.603 4.320 -0.000 0.000 0.250 59 K C 0.442 177.033 176.600 -0.015 0.000 0.948 59 K CA -0.111 56.179 56.287 0.004 0.000 0.796 59 K CB 1.739 34.241 32.500 0.004 0.000 1.216 59 K HN 0.162 nan 8.250 nan 0.000 0.432 60 T N -2.522 112.025 114.554 -0.012 0.000 3.044 60 T HA -0.036 4.314 4.350 -0.000 0.000 0.260 60 T C 0.636 175.297 174.700 -0.064 0.000 1.019 60 T CA 0.519 62.603 62.100 -0.026 0.000 0.921 60 T CB -0.271 68.595 68.868 -0.003 0.000 1.053 60 T HN 0.821 nan 8.240 nan 0.000 0.533 61 T N -0.044 114.431 114.554 -0.132 0.000 3.704 61 T HA -0.157 4.193 4.350 -0.000 0.000 0.388 61 T C -0.166 174.496 174.700 -0.062 0.000 0.763 61 T CA 0.870 62.758 62.100 -0.352 0.000 2.005 61 T CB -2.933 65.703 68.868 -0.387 0.000 1.752 61 T HN 0.617 nan 8.240 nan 0.000 0.747 62 T N 1.020 115.652 114.554 0.130 0.000 3.237 62 T HA 0.550 4.899 4.350 -0.000 0.000 0.319 62 T C -0.384 174.416 174.700 0.167 0.000 1.037 62 T CA -0.577 61.611 62.100 0.146 0.000 1.048 62 T CB 1.931 70.834 68.868 0.058 0.000 1.081 62 T HN 0.477 nan 8.240 nan 0.000 0.455 63 V N 2.433 122.433 119.914 0.143 0.000 2.532 63 V HA 0.826 4.946 4.120 -0.000 0.000 0.295 63 V C 0.572 176.685 176.094 0.032 0.000 1.041 63 V CA -0.198 62.141 62.300 0.065 0.000 0.926 63 V CB 1.803 33.631 31.823 0.008 0.000 0.992 63 V HN 1.033 nan 8.190 nan 0.000 0.457 64 G N 3.495 112.305 108.800 0.015 0.000 2.370 64 G HA2 0.547 4.507 3.960 -0.000 0.000 0.317 64 G HA3 0.547 4.507 3.960 -0.000 0.000 0.317 64 G C -0.968 173.934 174.900 0.002 0.000 1.162 64 G CA -0.300 44.804 45.100 0.006 0.000 0.922 64 G HN 0.886 nan 8.290 nan 0.000 0.454 65 V N 4.080 123.988 119.914 -0.010 0.000 2.448 65 V HA 0.723 4.843 4.120 -0.000 0.000 0.295 65 V C -0.480 175.592 176.094 -0.036 0.000 1.025 65 V CA -1.024 61.262 62.300 -0.023 0.000 0.859 65 V CB 1.046 32.842 31.823 -0.045 0.000 0.988 65 V HN 0.568 nan 8.190 nan 0.000 0.431 66 I N 7.111 127.656 120.570 -0.042 0.000 2.392 66 I HA 0.596 4.766 4.170 -0.000 0.000 0.295 66 I C -0.310 175.677 176.117 -0.216 0.000 0.985 66 I CA -0.527 60.723 61.300 -0.083 0.000 1.221 66 I CB 1.718 39.728 38.000 0.017 0.000 1.366 66 I HN 0.702 nan 8.210 nan 0.000 0.467 67 I N 7.332 127.761 120.570 -0.234 0.000 2.743 67 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 67 I C -2.272 173.615 176.117 -0.384 0.000 1.343 67 I CA -1.859 59.231 61.300 -0.349 0.000 1.038 67 I CB 2.684 40.534 38.000 -0.250 0.000 1.311 67 I HN 0.278 nan 8.210 nan 0.000 0.426 68 P HA -0.145 nan 4.420 nan 0.000 0.202 68 P C -0.753 176.377 177.300 -0.284 0.000 1.121 68 P CA 1.375 64.197 63.100 -0.464 0.000 0.939 68 P CB 0.126 31.395 31.700 -0.719 0.000 0.761 69 D N -1.924 118.317 120.400 -0.266 0.000 2.421 69 D HA 0.133 4.773 4.640 -0.000 0.000 0.254 69 D C 0.658 176.969 176.300 0.018 0.000 1.238 69 D CA -0.407 53.557 54.000 -0.060 0.000 0.919 69 D CB -0.040 40.778 40.800 0.031 0.000 1.152 69 D HN -0.195 nan 8.370 nan 0.000 0.552 70 I N 2.630 123.195 120.570 -0.009 0.000 2.800 70 I HA -0.176 3.994 4.170 -0.000 0.000 0.266 70 I C 1.726 177.877 176.117 0.056 0.000 1.249 70 I CA 1.131 62.446 61.300 0.024 0.000 1.458 70 I CB -0.728 37.271 38.000 -0.001 0.000 1.093 70 I HN 0.437 nan 8.210 nan 0.000 0.466 71 S N 0.507 116.243 115.700 0.061 0.000 2.383 71 S HA -0.148 4.322 4.470 -0.000 0.000 0.227 71 S C 1.145 175.802 174.600 0.095 0.000 1.026 71 S CA 0.254 58.493 58.200 0.066 0.000 0.981 71 S CB -0.433 62.800 63.200 0.055 0.000 0.818 71 S HN 0.624 nan 8.310 nan 0.000 0.472 72 N N 1.987 120.777 118.700 0.150 0.000 2.427 72 N HA 0.015 4.754 4.740 -0.000 0.000 0.269 72 N C 1.646 177.250 175.510 0.155 0.000 1.235 72 N CA 0.008 53.166 53.050 0.181 0.000 0.934 72 N CB 0.458 39.132 38.487 0.312 0.000 1.121 72 N HN 0.376 nan 8.380 nan 0.000 0.480 73 I N 3.138 123.771 120.570 0.106 0.000 2.479 73 I HA -0.281 3.889 4.170 -0.000 0.000 0.258 73 I C 1.453 177.630 176.117 0.100 0.000 1.165 73 I CA 1.347 62.699 61.300 0.086 0.000 1.422 73 I CB -1.796 36.242 38.000 0.064 0.000 1.087 73 I HN 0.606 nan 8.210 nan 0.000 0.441 74 F N 1.690 121.584 119.950 -0.093 0.000 2.046 74 F HA -0.307 4.220 4.527 -0.000 0.000 0.297 74 F C 2.498 178.168 175.800 -0.216 0.000 1.123 74 F CA 1.796 59.664 58.000 -0.221 0.000 1.199 74 F CB -0.394 38.343 39.000 -0.439 0.000 0.972 74 F HN -0.070 nan 8.300 nan 0.000 0.474 75 Y N 0.412 120.610 120.300 -0.169 0.000 2.314 75 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 75 Y C 2.455 178.247 175.900 -0.180 0.000 1.129 75 Y CA 0.810 58.733 58.100 -0.295 0.000 1.201 75 Y CB -1.239 37.130 38.460 -0.151 0.000 0.999 75 Y HN 0.190 nan 8.280 nan 0.000 0.541 76 A N -0.124 122.726 122.820 0.051 0.000 1.930 76 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 76 A C 2.215 179.789 177.584 -0.017 0.000 1.175 76 A CA 1.500 53.549 52.037 0.021 0.000 0.627 76 A CB -0.399 18.626 19.000 0.042 0.000 0.815 76 A HN 0.360 nan 8.150 nan 0.000 0.443 77 E N -0.479 119.711 120.200 -0.016 0.000 2.028 77 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 77 E C 2.025 178.570 176.600 -0.093 0.000 0.988 77 E CA 1.358 57.764 56.400 0.009 0.000 0.799 77 E CB -0.318 29.423 29.700 0.068 0.000 0.755 77 E HN 0.486 nan 8.360 nan 0.000 0.447 78 L N 1.342 122.466 121.223 -0.164 0.000 2.042 78 L HA -0.143 4.196 4.340 -0.000 0.000 0.210 78 L C 2.212 178.964 176.870 -0.197 0.000 1.076 78 L CA 2.363 57.070 54.840 -0.221 0.000 0.749 78 L CB -1.241 40.623 42.059 -0.325 0.000 0.893 78 L HN 0.023 nan 8.230 nan 0.000 0.432 79 A N -0.184 122.558 122.820 -0.131 0.000 1.948 79 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 79 A C 2.465 179.968 177.584 -0.135 0.000 1.177 79 A CA 1.944 53.919 52.037 -0.105 0.000 0.636 79 A CB -0.652 18.315 19.000 -0.055 0.000 0.815 79 A HN 0.541 nan 8.150 nan 0.000 0.449 80 R N -0.064 120.343 120.500 -0.155 0.000 2.189 80 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 80 R C 1.991 178.043 176.300 -0.413 0.000 1.074 80 R CA 1.472 57.464 56.100 -0.179 0.000 0.991 80 R CB -0.940 29.315 30.300 -0.076 0.000 0.883 80 R HN 0.374 nan 8.270 nan 0.000 0.457 81 G N 0.512 108.964 108.800 -0.580 0.000 2.404 81 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 81 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 81 G C 1.414 176.072 174.900 -0.403 0.000 1.174 81 G CA 0.942 45.548 45.100 -0.823 0.000 0.780 81 G HN 0.319 nan 8.290 nan 0.000 0.537 82 I N 0.241 120.659 120.570 -0.253 0.000 2.179 82 I HA -0.132 4.038 4.170 -0.000 0.000 0.242 82 I C 2.750 178.799 176.117 -0.113 0.000 1.088 82 I CA 1.141 62.347 61.300 -0.156 0.000 1.357 82 I CB -0.190 37.739 38.000 -0.118 0.000 1.051 82 I HN 0.088 nan 8.210 nan 0.000 0.409 83 E N 1.055 121.191 120.200 -0.106 0.000 2.070 83 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 83 E C 1.768 178.357 176.600 -0.017 0.000 1.004 83 E CA 1.707 58.078 56.400 -0.048 0.000 0.805 83 E CB -0.219 29.455 29.700 -0.043 0.000 0.744 83 E HN 0.418 nan 8.360 nan 0.000 0.451 84 D N -0.069 120.306 120.400 -0.042 0.000 2.123 84 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 84 D C 2.039 178.380 176.300 0.068 0.000 0.992 84 D CA 0.788 54.806 54.000 0.029 0.000 0.833 84 D CB -0.141 40.700 40.800 0.068 0.000 0.954 84 D HN 0.185 nan 8.370 nan 0.000 0.455 85 I N 1.001 121.595 120.570 0.040 0.000 2.333 85 I HA -0.095 4.075 4.170 -0.000 0.000 0.246 85 I C 2.355 178.546 176.117 0.123 0.000 1.106 85 I CA 0.540 61.899 61.300 0.099 0.000 1.411 85 I CB -0.624 37.379 38.000 0.004 0.000 1.082 85 I HN -0.124 nan 8.210 nan 0.000 0.420 86 A N -0.461 122.380 122.820 0.036 0.000 1.865 86 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 86 A C 1.816 179.513 177.584 0.188 0.000 1.191 86 A CA 1.899 53.977 52.037 0.069 0.000 0.623 86 A CB -1.369 17.649 19.000 0.030 0.000 0.826 86 A HN 0.389 nan 8.150 nan 0.000 0.444 90 K N -0.472 120.077 120.400 0.248 0.000 3.035 90 K HA -0.254 4.066 4.320 -0.000 0.000 0.262 90 K C -1.908 174.741 176.600 0.081 0.000 1.024 90 K CA 1.297 57.659 56.287 0.126 0.000 0.748 90 K CB -2.187 30.332 32.500 0.032 0.000 1.247 90 K HN 0.555 nan 8.250 nan 0.000 0.482 91 Y N 0.185 120.527 120.300 0.070 0.000 2.409 91 Y HA 0.477 5.026 4.550 -0.000 0.000 0.339 91 Y C 0.719 176.635 175.900 0.026 0.000 1.033 91 Y CA -0.995 57.132 58.100 0.044 0.000 1.094 91 Y CB 1.585 40.069 38.460 0.040 0.000 1.210 91 Y HN 0.131 nan 8.280 nan 0.000 0.456 92 N N 3.017 121.805 118.700 0.145 0.000 2.456 92 N HA 0.494 5.233 4.740 -0.000 0.000 0.288 92 N C -0.973 174.592 175.510 0.092 0.000 1.059 92 N CA -0.671 52.431 53.050 0.087 0.000 0.946 92 N CB 1.124 39.635 38.487 0.039 0.000 1.150 92 N HN 0.555 nan 8.380 nan 0.000 0.479 93 I N -0.290 120.315 120.570 0.058 0.000 2.498 93 I HA 0.544 4.714 4.170 -0.000 0.000 0.301 93 I C -0.875 175.254 176.117 0.019 0.000 0.984 93 I CA -0.704 60.618 61.300 0.037 0.000 1.204 93 I CB 1.206 39.214 38.000 0.013 0.000 1.362 93 I HN 0.387 nan 8.210 nan 0.000 0.471 94 I N 6.020 126.597 120.570 0.012 0.000 2.382 94 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 94 I C -0.744 175.369 176.117 -0.006 0.000 1.002 94 I CA -0.666 60.636 61.300 0.004 0.000 1.135 94 I CB 1.786 39.788 38.000 0.004 0.000 1.288 94 I HN 0.484 nan 8.210 nan 0.000 0.448 95 L N 5.931 127.148 121.223 -0.010 0.000 2.322 95 L HA 0.645 4.985 4.340 -0.000 0.000 0.279 95 L C -0.195 176.663 176.870 -0.020 0.000 1.036 95 L CA 0.362 55.190 54.840 -0.021 0.000 0.807 95 L CB 1.694 43.740 42.059 -0.021 0.000 1.226 95 L HN 0.604 nan 8.230 nan 0.000 0.433 96 S N 2.709 118.391 115.700 -0.030 0.000 2.547 96 S HA 0.584 5.054 4.470 -0.000 0.000 0.270 96 S C -1.394 173.179 174.600 -0.046 0.000 1.150 96 S CA -0.791 57.394 58.200 -0.024 0.000 0.850 96 S CB 1.097 64.290 63.200 -0.011 0.000 1.118 96 S HN 0.717 nan 8.310 nan 0.000 0.461 97 N N 1.286 119.963 118.700 -0.038 0.000 2.419 97 N HA 0.324 5.064 4.740 -0.000 0.000 0.277 97 N C 0.785 176.265 175.510 -0.051 0.000 1.006 97 N CA -0.330 52.683 53.050 -0.062 0.000 0.923 97 N CB 1.688 40.146 38.487 -0.048 0.000 1.140 97 N HN 0.547 nan 8.380 nan 0.000 0.488 98 S N 1.101 116.746 115.700 -0.091 0.000 2.458 98 S HA -0.010 4.460 4.470 -0.000 0.000 0.223 98 S C 0.410 174.979 174.600 -0.052 0.000 1.019 98 S CA 0.174 58.336 58.200 -0.064 0.000 0.937 98 S CB 0.102 63.234 63.200 -0.114 0.000 0.788 98 S HN 0.564 nan 8.310 nan 0.000 0.511 99 D N 0.485 120.837 120.400 -0.079 0.000 3.046 99 D HA -0.256 4.384 4.640 -0.000 0.000 0.210 99 D C 0.609 176.887 176.300 -0.038 0.000 1.124 99 D CA 1.432 55.404 54.000 -0.047 0.000 0.986 99 D CB -1.478 39.311 40.800 -0.018 0.000 1.118 99 D HN 0.703 nan 8.370 nan 0.000 0.416 100 Q N -1.337 118.426 119.800 -0.063 0.000 2.324 100 Q HA -0.305 4.035 4.340 -0.000 0.000 0.200 100 Q C -0.427 175.591 176.000 0.030 0.000 0.645 100 Q CA 1.776 57.559 55.803 -0.034 0.000 1.377 100 Q CB -1.315 27.415 28.738 -0.014 0.000 1.486 100 Q HN 0.765 nan 8.270 nan 0.000 0.796 101 N N -0.499 118.222 118.700 0.036 0.000 2.498 101 N HA 0.241 4.981 4.740 -0.000 0.000 0.287 101 N C 0.987 176.563 175.510 0.109 0.000 1.097 101 N CA -0.042 53.044 53.050 0.060 0.000 0.973 101 N CB 1.043 39.550 38.487 0.034 0.000 1.153 101 N HN 0.081 nan 8.380 nan 0.000 0.472 102 Q N 1.938 121.821 119.800 0.139 0.000 2.112 102 Q HA -0.318 4.022 4.340 -0.000 0.000 0.206 102 Q C 0.772 176.874 176.000 0.171 0.000 0.987 102 Q CA 2.430 58.360 55.803 0.212 0.000 0.858 102 Q CB -1.246 27.535 28.738 0.072 0.000 0.905 102 Q HN 0.904 nan 8.270 nan 0.000 0.420 103 D N 0.860 121.316 120.400 0.093 0.000 2.097 103 D HA -0.195 4.444 4.640 -0.000 0.000 0.195 103 D C 1.605 177.965 176.300 0.100 0.000 0.989 103 D CA 1.789 55.833 54.000 0.073 0.000 0.827 103 D CB -0.302 40.512 40.800 0.024 0.000 0.966 103 D HN 0.415 nan 8.370 nan 0.000 0.456 104 K N 0.150 120.604 120.400 0.090 0.000 2.103 104 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 104 K C 2.253 178.953 176.600 0.167 0.000 1.052 104 K CA 1.086 57.445 56.287 0.120 0.000 0.945 104 K CB -0.043 32.497 32.500 0.067 0.000 0.722 104 K HN 0.318 nan 8.250 nan 0.000 0.443 105 E N 0.879 121.164 120.200 0.143 0.000 2.005 105 E HA -0.215 4.134 4.350 -0.000 0.000 0.198 105 E C 1.918 178.597 176.600 0.133 0.000 1.010 105 E CA 1.233 57.723 56.400 0.150 0.000 0.825 105 E CB -0.190 29.621 29.700 0.185 0.000 0.769 105 E HN 0.040 nan 8.360 nan 0.000 0.456 106 L N 0.680 121.987 121.223 0.140 0.000 2.081 106 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 106 L C 2.346 179.263 176.870 0.078 0.000 1.080 106 L CA 1.836 56.729 54.840 0.088 0.000 0.754 106 L CB -0.996 41.131 42.059 0.113 0.000 0.893 106 L HN 0.258 nan 8.230 nan 0.000 0.433 107 H N -0.297 118.793 119.070 0.034 0.000 2.253 107 H HA -0.171 4.385 4.556 -0.000 0.000 0.296 107 H C 2.186 177.524 175.328 0.016 0.000 1.067 107 H CA 2.019 58.079 56.048 0.021 0.000 1.245 107 H CB -0.375 29.399 29.762 0.020 0.000 1.364 107 H HN 0.171 nan 8.280 nan 0.000 0.494 108 L N -0.431 120.752 121.223 -0.066 0.000 2.021 108 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 108 L C 2.681 179.486 176.870 -0.107 0.000 1.074 108 L CA 1.428 56.205 54.840 -0.104 0.000 0.760 108 L CB -0.688 41.380 42.059 0.014 0.000 0.889 108 L HN 0.327 nan 8.230 nan 0.000 0.433 109 L N 0.154 121.346 121.223 -0.051 0.000 2.137 109 L HA -0.261 4.078 4.340 -0.000 0.000 0.213 109 L C 2.255 179.071 176.870 -0.089 0.000 1.085 109 L CA 1.839 56.644 54.840 -0.059 0.000 0.760 109 L CB -0.583 41.435 42.059 -0.068 0.000 0.893 109 L HN 0.322 nan 8.230 nan 0.000 0.434 110 N N -0.606 118.014 118.700 -0.133 0.000 2.220 110 N HA -0.103 4.637 4.740 -0.000 0.000 0.182 110 N C 0.887 176.300 175.510 -0.162 0.000 1.023 110 N CA 0.450 53.418 53.050 -0.137 0.000 0.856 110 N CB -0.602 37.808 38.487 -0.129 0.000 0.997 110 N HN 0.475 nan 8.380 nan 0.000 0.429 114 G N 0.770 109.545 108.800 -0.042 0.000 2.394 114 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 114 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 114 G C 1.236 176.123 174.900 -0.023 0.000 1.176 114 G CA 0.372 45.452 45.100 -0.032 0.000 0.786 114 G HN -0.021 nan 8.290 nan 0.000 0.533 115 K N 0.757 121.142 120.400 -0.025 0.000 2.640 115 K HA -0.036 4.284 4.320 -0.000 0.000 0.193 115 K C 0.822 177.417 176.600 -0.007 0.000 1.036 115 K CA 0.250 56.528 56.287 -0.015 0.000 0.962 115 K CB -0.166 32.325 32.500 -0.015 0.000 0.791 115 K HN 0.309 nan 8.250 nan 0.000 0.491 116 Q N -0.740 119.054 119.800 -0.008 0.000 2.435 116 Q HA -0.175 4.165 4.340 -0.000 0.000 0.286 116 Q C 0.205 176.211 176.000 0.010 0.000 1.229 116 Q CA 0.751 56.554 55.803 -0.001 0.000 0.884 116 Q CB -2.767 25.971 28.738 -0.000 0.000 1.245 116 Q HN 0.282 nan 8.270 nan 0.000 0.488 117 V N -1.980 117.940 119.914 0.011 0.000 3.332 117 V HA -0.009 4.111 4.120 -0.000 0.000 0.305 117 V C 1.183 177.304 176.094 0.045 0.000 1.114 117 V CA 0.499 62.817 62.300 0.030 0.000 1.194 117 V CB 0.591 32.429 31.823 0.025 0.000 1.027 117 V HN 0.051 nan 8.190 nan 0.000 0.492 118 D N 1.089 121.541 120.400 0.088 0.000 2.388 118 D HA 0.490 5.129 4.640 -0.000 0.000 0.221 118 D C 0.518 176.875 176.300 0.094 0.000 1.133 118 D CA 1.278 55.349 54.000 0.118 0.000 0.831 118 D CB 0.475 41.413 40.800 0.230 0.000 0.962 118 D HN 1.121 nan 8.370 nan 0.000 0.502 119 G N -0.292 108.533 108.800 0.042 0.000 2.321 119 G HA2 0.327 4.287 3.960 -0.000 0.000 0.298 119 G HA3 0.327 4.287 3.960 -0.000 0.000 0.298 119 G C -1.784 173.108 174.900 -0.014 0.000 1.385 119 G CA -0.892 44.207 45.100 -0.002 0.000 0.856 119 G HN 0.025 nan 8.290 nan 0.000 0.584 120 I N 0.763 121.315 120.570 -0.031 0.000 2.529 120 I HA 0.357 4.527 4.170 -0.000 0.000 0.284 120 I C -0.560 175.560 176.117 0.005 0.000 1.088 120 I CA -0.525 60.767 61.300 -0.012 0.000 1.062 120 I CB 1.937 39.927 38.000 -0.016 0.000 1.218 120 I HN 0.310 nan 8.210 nan 0.000 0.442 121 I N 6.367 126.944 120.570 0.011 0.000 2.315 121 I HA 0.354 4.523 4.170 -0.000 0.000 0.291 121 I C -0.522 175.642 176.117 0.077 0.000 1.006 121 I CA -0.285 61.028 61.300 0.022 0.000 1.265 121 I CB 1.191 39.176 38.000 -0.024 0.000 1.387 121 I HN 0.426 nan 8.210 nan 0.000 0.475 125 G N 1.345 110.162 108.800 0.030 0.000 2.688 125 G HA2 0.138 4.098 3.960 -0.000 0.000 0.214 125 G HA3 0.138 4.098 3.960 -0.000 0.000 0.214 125 G C 0.335 175.283 174.900 0.080 0.000 1.211 125 G CA 0.078 45.229 45.100 0.084 0.000 0.853 125 G HN 0.592 nan 8.290 nan 0.000 0.591 126 N N 1.627 120.381 118.700 0.090 0.000 2.807 126 N HA 0.184 4.924 4.740 -0.000 0.000 0.259 126 N C -0.451 175.172 175.510 0.188 0.000 1.149 126 N CA -0.089 53.013 53.050 0.086 0.000 1.042 126 N CB 0.673 39.191 38.487 0.053 0.000 1.367 126 N HN -0.107 nan 8.380 nan 0.000 0.516 127 V N 3.523 123.561 119.914 0.206 0.000 2.364 127 V HA 0.003 4.123 4.120 -0.000 0.000 0.252 127 V C 1.296 177.533 176.094 0.238 0.000 1.075 127 V CA -0.384 62.126 62.300 0.349 0.000 1.033 127 V CB -0.436 31.551 31.823 0.274 0.000 1.116 127 V HN 0.571 nan 8.190 nan 0.000 0.488 128 T N 1.224 115.894 114.554 0.194 0.000 2.795 128 T HA 0.054 4.404 4.350 -0.000 0.000 0.314 128 T C 1.010 175.705 174.700 -0.009 0.000 1.069 128 T CA -0.055 62.020 62.100 -0.041 0.000 1.071 128 T CB 0.976 69.680 68.868 -0.274 0.000 0.988 128 T HN 0.585 nan 8.240 nan 0.000 0.543 129 E N 0.043 120.224 120.200 -0.033 0.000 2.358 129 E HA -0.004 4.345 4.350 -0.000 0.000 0.195 129 E C 1.818 178.402 176.600 -0.027 0.000 1.010 129 E CA 0.701 57.094 56.400 -0.011 0.000 0.856 129 E CB -0.171 29.520 29.700 -0.014 0.000 0.795 129 E HN 0.816 nan 8.360 nan 0.000 0.504 130 E N -1.094 119.058 120.200 -0.080 0.000 2.150 130 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 130 E C 1.527 178.108 176.600 -0.031 0.000 0.985 130 E CA 1.204 57.556 56.400 -0.080 0.000 0.814 130 E CB -0.210 29.411 29.700 -0.132 0.000 0.752 130 E HN 0.518 nan 8.360 nan 0.000 0.466 131 H N -0.417 118.627 119.070 -0.044 0.000 2.270 131 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 131 H C 2.069 177.323 175.328 -0.124 0.000 1.077 131 H CA 1.304 57.298 56.048 -0.090 0.000 1.294 131 H CB 0.034 29.758 29.762 -0.063 0.000 1.371 131 H HN -0.033 nan 8.280 nan 0.000 0.491 132 V N 0.939 120.890 119.914 0.062 0.000 2.380 132 V HA -0.247 3.873 4.120 -0.000 0.000 0.251 132 V C 2.052 178.128 176.094 -0.031 0.000 1.063 132 V CA 1.951 64.245 62.300 -0.010 0.000 1.055 132 V CB -0.361 31.467 31.823 0.007 0.000 0.657 132 V HN 0.376 nan 8.190 nan 0.000 0.455 133 E N -0.549 119.640 120.200 -0.018 0.000 2.418 133 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 133 E C 1.956 178.536 176.600 -0.034 0.000 1.026 133 E CA 0.608 56.993 56.400 -0.026 0.000 0.862 133 E CB 0.026 29.714 29.700 -0.020 0.000 0.799 133 E HN 0.677 nan 8.360 nan 0.000 0.518 134 E N -0.951 119.226 120.200 -0.038 0.000 2.127 134 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 134 E C 1.321 177.866 176.600 -0.092 0.000 0.964 134 E CA 0.319 56.689 56.400 -0.050 0.000 0.832 134 E CB -0.141 29.544 29.700 -0.026 0.000 0.790 134 E HN 0.136 nan 8.360 nan 0.000 0.465 135 L N 0.908 122.047 121.223 -0.139 0.000 2.456 135 L HA -0.021 4.318 4.340 -0.000 0.000 0.224 135 L C 1.876 178.667 176.870 -0.131 0.000 1.148 135 L CA 1.213 55.940 54.840 -0.188 0.000 0.825 135 L CB -0.371 41.522 42.059 -0.277 0.000 0.937 135 L HN 0.015 nan 8.230 nan 0.000 0.450 136 K N -0.183 120.161 120.400 -0.093 0.000 2.243 136 K HA -0.016 4.304 4.320 -0.000 0.000 0.201 136 K C 1.703 178.266 176.600 -0.062 0.000 1.051 136 K CA 1.117 57.361 56.287 -0.073 0.000 0.970 136 K CB 0.143 32.612 32.500 -0.052 0.000 0.755 136 K HN 0.118 nan 8.250 nan 0.000 0.465 137 K N 0.906 121.272 120.400 -0.058 0.000 2.444 137 K HA 0.085 4.405 4.320 -0.000 0.000 0.193 137 K C -0.249 176.321 176.600 -0.051 0.000 1.024 137 K CA 0.219 56.478 56.287 -0.046 0.000 1.077 137 K CB 0.377 32.855 32.500 -0.037 0.000 0.833 137 K HN 0.144 nan 8.250 nan 0.000 0.517 138 S N 1.547 117.207 115.700 -0.067 0.000 2.515 138 S HA 0.070 4.539 4.470 -0.000 0.000 0.285 138 S C -1.990 172.577 174.600 -0.056 0.000 1.265 138 S CA -1.121 57.038 58.200 -0.069 0.000 1.079 138 S CB 0.769 63.913 63.200 -0.093 0.000 0.877 138 S HN -0.055 nan 8.310 nan 0.000 0.493 139 P HA -0.037 nan 4.420 nan 0.000 0.222 139 P C 0.355 177.637 177.300 -0.029 0.000 1.142 139 P CA 0.901 63.983 63.100 -0.029 0.000 0.788 139 P CB -0.151 31.536 31.700 -0.021 0.000 0.767 140 V N -7.107 112.784 119.914 -0.040 0.000 3.001 140 V HA 0.653 4.773 4.120 -0.000 0.000 0.314 140 V C -2.953 173.095 176.094 -0.075 0.000 1.099 140 V CA -3.388 58.889 62.300 -0.039 0.000 0.989 140 V CB 1.345 33.158 31.823 -0.018 0.000 1.040 140 V HN -0.347 nan 8.190 nan 0.000 0.434 141 P HA 0.209 nan 4.420 nan 0.000 0.263 141 P C -0.333 176.864 177.300 -0.172 0.000 1.175 141 P CA 0.536 63.522 63.100 -0.190 0.000 0.761 141 P CB 0.601 32.202 31.700 -0.164 0.000 0.794 142 V N 2.910 122.695 119.914 -0.214 0.000 3.158 142 V HA 0.881 5.001 4.120 -0.000 0.000 0.315 142 V C -1.030 174.974 176.094 -0.151 0.000 1.148 142 V CA -1.022 61.192 62.300 -0.142 0.000 1.042 142 V CB 2.509 34.248 31.823 -0.138 0.000 1.101 142 V HN 0.394 nan 8.190 nan 0.000 0.448 143 V N 2.986 122.871 119.914 -0.049 0.000 2.903 143 V HA 0.461 4.581 4.120 -0.000 0.000 0.289 143 V C -1.670 174.468 176.094 0.073 0.000 1.355 143 V CA -0.568 61.726 62.300 -0.010 0.000 0.953 143 V CB 1.928 33.752 31.823 0.003 0.000 1.102 143 V HN 1.042 nan 8.190 nan 0.000 0.435 144 L N 4.911 126.194 121.223 0.099 0.000 2.421 144 L HA 0.932 5.272 4.340 -0.000 0.000 0.263 144 L C 0.525 177.446 176.870 0.085 0.000 1.122 144 L CA 0.140 55.065 54.840 0.141 0.000 0.804 144 L CB 1.039 43.199 42.059 0.169 0.000 1.150 144 L HN 1.015 nan 8.230 nan 0.000 0.457 145 A N 1.251 124.108 122.820 0.062 0.000 2.455 145 A HA 0.664 4.984 4.320 -0.000 0.000 0.300 145 A C 0.482 178.103 177.584 0.061 0.000 1.040 145 A CA -0.067 51.993 52.037 0.039 0.000 0.697 145 A CB 1.369 20.365 19.000 -0.008 0.000 1.265 145 A HN 1.398 nan 8.150 nan 0.000 0.407 146 A N 0.909 123.783 122.820 0.091 0.000 2.765 146 A HA -0.086 4.234 4.320 -0.000 0.000 0.286 146 A C 0.843 178.581 177.584 0.257 0.000 1.457 146 A CA 1.730 53.870 52.037 0.172 0.000 0.899 146 A CB -2.441 16.620 19.000 0.102 0.000 0.983 146 A HN 2.449 nan 8.150 nan 0.000 0.584 147 S N -0.593 115.227 115.700 0.201 0.000 2.664 147 S HA 0.851 5.321 4.470 -0.000 0.000 0.304 147 S C -0.111 174.613 174.600 0.207 0.000 1.099 147 S CA -0.349 57.964 58.200 0.189 0.000 1.003 147 S CB 2.066 65.335 63.200 0.116 0.000 1.092 147 S HN 1.392 nan 8.310 nan 0.000 0.525 148 I N -0.618 120.046 120.570 0.157 0.000 2.418 148 I HA 0.832 5.002 4.170 -0.000 0.000 0.287 148 I C -1.016 175.166 176.117 0.109 0.000 1.008 148 I CA -0.709 60.671 61.300 0.133 0.000 1.104 148 I CB 1.437 39.463 38.000 0.044 0.000 1.264 148 I HN 0.893 nan 8.210 nan 0.000 0.438 149 E N 4.062 124.328 120.200 0.111 0.000 2.290 149 E HA 0.361 4.711 4.350 -0.000 0.000 0.274 149 E C -0.273 176.373 176.600 0.077 0.000 0.889 149 E CA -0.707 55.748 56.400 0.092 0.000 0.760 149 E CB 2.186 31.946 29.700 0.100 0.000 1.206 149 E HN 0.574 nan 8.360 nan 0.000 0.419 150 S N 2.721 118.457 115.700 0.060 0.000 2.502 150 S HA -0.265 4.204 4.470 -0.000 0.000 0.219 150 S C 1.902 176.533 174.600 0.051 0.000 1.064 150 S CA 2.772 61.005 58.200 0.054 0.000 1.173 150 S CB -0.995 62.229 63.200 0.041 0.000 1.118 150 S HN 0.954 nan 8.310 nan 0.000 0.406 151 T N 0.751 115.329 114.554 0.040 0.000 2.931 151 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 151 T C 0.762 175.484 174.700 0.036 0.000 1.133 151 T CA 2.288 64.408 62.100 0.034 0.000 1.115 151 T CB -1.468 67.414 68.868 0.024 0.000 0.808 151 T HN 0.728 nan 8.240 nan 0.000 0.561 152 N N -0.147 118.580 118.700 0.045 0.000 2.732 152 N HA -0.317 4.423 4.740 -0.000 0.000 0.250 152 N C 0.936 176.467 175.510 0.035 0.000 1.097 152 N CA 0.890 53.968 53.050 0.047 0.000 0.812 152 N CB -1.080 37.436 38.487 0.049 0.000 1.148 152 N HN 0.739 nan 8.380 nan 0.000 0.572 153 Q N 0.990 120.805 119.800 0.024 0.000 1.993 153 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 153 Q C 0.597 176.595 176.000 -0.002 0.000 0.984 153 Q CA 1.560 57.369 55.803 0.010 0.000 0.837 153 Q CB 0.087 28.826 28.738 0.001 0.000 0.902 153 Q HN 0.522 nan 8.270 nan 0.000 0.423 154 I N 0.474 121.038 120.570 -0.010 0.000 2.496 154 I HA 0.302 4.472 4.170 -0.000 0.000 0.285 154 I C -2.423 173.688 176.117 -0.010 0.000 1.080 154 I CA -3.091 58.188 61.300 -0.036 0.000 1.404 154 I CB -0.212 37.761 38.000 -0.044 0.000 1.403 154 I HN -0.046 nan 8.210 nan 0.000 0.539 155 P HA 0.097 nan 4.420 nan 0.000 0.264 155 P C -0.368 176.966 177.300 0.056 0.000 1.183 155 P CA 0.267 63.389 63.100 0.036 0.000 0.763 155 P CB 0.528 32.221 31.700 -0.013 0.000 0.807 156 S N 2.522 118.275 115.700 0.087 0.000 2.661 156 S HA 0.796 5.266 4.470 -0.000 0.000 0.285 156 S C -1.395 173.258 174.600 0.088 0.000 1.138 156 S CA -0.730 57.524 58.200 0.089 0.000 0.855 156 S CB 1.671 64.928 63.200 0.094 0.000 1.136 156 S HN 0.285 nan 8.310 nan 0.000 0.484 157 V N 1.485 121.451 119.914 0.085 0.000 2.852 157 V HA 0.814 4.934 4.120 -0.000 0.000 0.300 157 V C -0.715 175.424 176.094 0.075 0.000 1.205 157 V CA 0.956 63.298 62.300 0.071 0.000 0.940 157 V CB 1.257 33.112 31.823 0.053 0.000 1.047 157 V HN 1.474 nan 8.190 nan 0.000 0.429 158 T N 5.776 120.366 114.554 0.061 0.000 2.632 158 T HA 0.460 4.810 4.350 -0.000 0.000 0.290 158 T C -1.960 172.735 174.700 -0.008 0.000 1.899 158 T CA -0.313 61.808 62.100 0.035 0.000 0.946 158 T CB 0.984 69.901 68.868 0.082 0.000 2.024 158 T HN 0.683 nan 8.240 nan 0.000 0.471 159 I N 1.811 122.302 120.570 -0.132 0.000 2.924 159 I HA 0.426 4.595 4.170 -0.000 0.000 0.316 159 I C 0.253 176.272 176.117 -0.164 0.000 1.014 159 I CA -0.481 60.758 61.300 -0.102 0.000 1.106 159 I CB 1.460 39.387 38.000 -0.122 0.000 1.311 159 I HN 0.726 nan 8.210 nan 0.000 0.502 160 D N 2.528 122.943 120.400 0.025 0.000 2.494 160 D HA 0.091 4.731 4.640 -0.000 0.000 0.217 160 D C 0.765 177.114 176.300 0.082 0.000 1.153 160 D CA -0.213 53.842 54.000 0.090 0.000 0.954 160 D CB 0.302 41.217 40.800 0.192 0.000 1.034 160 D HN 0.260 nan 8.370 nan 0.000 0.518 161 Y N 1.567 121.959 120.300 0.153 0.000 2.102 161 Y HA -0.228 4.322 4.550 -0.000 0.000 0.280 161 Y C 2.430 178.460 175.900 0.217 0.000 1.178 161 Y CA 1.147 59.356 58.100 0.182 0.000 1.146 161 Y CB -0.167 38.346 38.460 0.088 0.000 0.968 161 Y HN 0.408 nan 8.280 nan 0.000 0.504 162 E N 0.081 120.495 120.200 0.356 0.000 2.012 162 E HA -0.259 4.090 4.350 -0.000 0.000 0.197 162 E C 2.263 179.014 176.600 0.253 0.000 1.007 162 E CA 1.337 57.908 56.400 0.285 0.000 0.816 162 E CB -0.176 29.651 29.700 0.212 0.000 0.762 162 E HN 0.457 nan 8.360 nan 0.000 0.451 163 Q N -0.219 119.676 119.800 0.158 0.000 2.217 163 Q HA -0.228 4.112 4.340 -0.000 0.000 0.209 163 Q C 1.896 177.950 176.000 0.091 0.000 0.988 163 Q CA 1.429 57.290 55.803 0.098 0.000 0.878 163 Q CB -0.328 28.484 28.738 0.124 0.000 0.909 163 Q HN 0.297 nan 8.270 nan 0.000 0.424 164 A N 0.775 123.591 122.820 -0.006 0.000 1.825 164 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 164 A C 2.345 179.989 177.584 0.099 0.000 1.206 164 A CA 1.965 53.926 52.037 -0.126 0.000 0.609 164 A CB -1.097 17.891 19.000 -0.020 0.000 0.851 164 A HN 0.384 nan 8.150 nan 0.000 0.445 165 A N -1.247 121.815 122.820 0.403 0.000 1.971 165 A HA -0.203 4.117 4.320 -0.000 0.000 0.222 165 A C 2.059 179.608 177.584 -0.058 0.000 1.182 165 A CA 2.109 54.336 52.037 0.316 0.000 0.649 165 A CB -0.857 18.517 19.000 0.623 0.000 0.818 165 A HN 0.726 nan 8.150 nan 0.000 0.458 166 F N 1.097 121.037 119.950 -0.016 0.000 2.031 166 F HA -0.177 4.350 4.527 -0.000 0.000 0.295 166 F C 1.884 177.624 175.800 -0.100 0.000 1.133 166 F CA 2.315 60.289 58.000 -0.043 0.000 1.188 166 F CB -0.540 38.473 39.000 0.021 0.000 0.974 166 F HN 0.261 nan 8.300 nan 0.000 0.473 167 D N 0.445 121.051 120.400 0.343 0.000 2.158 167 D HA -0.208 4.431 4.640 -0.000 0.000 0.197 167 D C 2.254 178.548 176.300 -0.010 0.000 0.995 167 D CA 1.527 55.645 54.000 0.197 0.000 0.846 167 D CB -0.729 40.169 40.800 0.163 0.000 0.941 167 D HN 0.395 nan 8.370 nan 0.000 0.456 168 A N 0.308 123.029 122.820 -0.165 0.000 1.828 168 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 168 A C 2.415 179.811 177.584 -0.313 0.000 1.203 168 A CA 1.650 53.517 52.037 -0.283 0.000 0.614 168 A CB -1.125 17.635 19.000 -0.400 0.000 0.844 168 A HN 0.180 nan 8.150 nan 0.000 0.445 169 V N -0.157 119.443 119.914 -0.524 0.000 2.343 169 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 169 V C 2.442 178.387 176.094 -0.249 0.000 1.051 169 V CA 2.549 64.624 62.300 -0.375 0.000 1.036 169 V CB -0.620 30.967 31.823 -0.392 0.000 0.654 169 V HN 0.636 nan 8.190 nan 0.000 0.451 170 Q N 0.389 120.015 119.800 -0.289 0.000 2.449 170 Q HA -0.153 4.186 4.340 -0.000 0.000 0.214 170 Q C 2.318 178.271 176.000 -0.077 0.000 0.986 170 Q CA 1.814 57.477 55.803 -0.232 0.000 0.893 170 Q CB -0.316 28.267 28.738 -0.257 0.000 0.940 170 Q HN 0.931 nan 8.270 nan 0.000 0.477 171 S N -1.371 114.309 115.700 -0.033 0.000 2.461 171 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 171 S C 1.965 176.583 174.600 0.030 0.000 1.005 171 S CA 0.187 58.425 58.200 0.064 0.000 0.942 171 S CB -0.223 63.106 63.200 0.215 0.000 0.776 171 S HN 0.335 nan 8.310 nan 0.000 0.514 172 L N 0.829 122.031 121.223 -0.036 0.000 2.072 172 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 172 L C 2.506 179.381 176.870 0.008 0.000 1.079 172 L CA 0.716 55.521 54.840 -0.058 0.000 0.752 172 L CB -0.596 41.409 42.059 -0.090 0.000 0.906 172 L HN 0.262 nan 8.230 nan 0.000 0.436 173 I N 0.331 120.886 120.570 -0.025 0.000 2.099 173 I HA -0.320 3.849 4.170 -0.000 0.000 0.239 173 I C 2.400 178.526 176.117 0.015 0.000 1.066 173 I CA 1.728 63.019 61.300 -0.015 0.000 1.324 173 I CB -1.315 36.645 38.000 -0.065 0.000 1.037 173 I HN 0.351 nan 8.210 nan 0.000 0.401 174 D N 0.759 121.164 120.400 0.008 0.000 2.172 174 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 174 D C 2.101 178.421 176.300 0.033 0.000 0.999 174 D CA 1.697 55.708 54.000 0.018 0.000 0.856 174 D CB -0.034 40.777 40.800 0.018 0.000 0.934 174 D HN 0.142 nan 8.370 nan 0.000 0.453 175 S N -2.239 113.496 115.700 0.059 0.000 2.593 175 S HA 0.343 4.813 4.470 -0.000 0.000 0.217 175 S C 1.327 176.024 174.600 0.162 0.000 0.966 175 S CA 0.970 59.229 58.200 0.098 0.000 0.914 175 S CB -0.125 63.137 63.200 0.103 0.000 0.776 175 S HN 0.632 nan 8.310 nan 0.000 0.523 176 G N 0.610 109.486 108.800 0.125 0.000 2.424 176 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.207 176 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.207 176 G C -0.059 174.881 174.900 0.067 0.000 1.061 176 G CA -0.231 44.915 45.100 0.077 0.000 0.657 176 G HN 0.629 nan 8.290 nan 0.000 0.508 177 H N 2.587 121.651 119.070 -0.008 0.000 3.257 177 H HA 0.088 4.644 4.556 -0.000 0.000 0.256 177 H C 1.470 176.787 175.328 -0.019 0.000 0.885 177 H CA 1.124 57.165 56.048 -0.012 0.000 1.406 177 H CB 0.514 30.271 29.762 -0.008 0.000 1.506 177 H HN 0.475 nan 8.280 nan 0.000 0.527 178 K N 2.163 122.585 120.400 0.038 0.000 2.062 178 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 178 K C 1.003 177.624 176.600 0.034 0.000 1.051 178 K CA 0.526 56.826 56.287 0.023 0.000 0.941 178 K CB 0.266 32.769 32.500 0.006 0.000 0.719 178 K HN 0.352 nan 8.250 nan 0.000 0.440 179 N N 1.667 120.389 118.700 0.037 0.000 2.678 179 N HA 0.114 4.854 4.740 -0.000 0.000 0.231 179 N C -1.387 174.115 175.510 -0.013 0.000 1.038 179 N CA -0.336 52.732 53.050 0.031 0.000 0.932 179 N CB 0.373 38.871 38.487 0.019 0.000 1.176 179 N HN 0.013 nan 8.380 nan 0.000 0.511 180 I N 0.279 120.859 120.570 0.017 0.000 2.493 180 I HA 0.799 4.968 4.170 -0.000 0.000 0.298 180 I C 0.031 176.228 176.117 0.134 0.000 0.998 180 I CA -1.258 60.066 61.300 0.041 0.000 1.137 180 I CB 1.586 39.618 38.000 0.052 0.000 1.310 180 I HN 0.248 nan 8.210 nan 0.000 0.445 181 A N 4.422 127.339 122.820 0.161 0.000 2.312 181 A HA 0.886 5.206 4.320 -0.000 0.000 0.310 181 A C -1.386 176.493 177.584 0.491 0.000 1.139 181 A CA -0.512 51.719 52.037 0.324 0.000 0.886 181 A CB 1.053 20.091 19.000 0.063 0.000 1.350 181 A HN 0.779 nan 8.150 nan 0.000 0.479 182 F N 0.415 120.448 119.950 0.139 0.000 2.539 182 F HA 0.603 5.130 4.527 -0.000 0.000 0.318 182 F C -1.087 174.649 175.800 -0.106 0.000 1.135 182 F CA -0.638 57.291 58.000 -0.119 0.000 0.915 182 F CB 1.871 40.333 39.000 -0.897 0.000 1.176 182 F HN 0.330 nan 8.300 nan 0.000 0.440 183 V N 5.578 125.133 119.914 -0.598 0.000 2.495 183 V HA 0.832 4.952 4.120 -0.000 0.000 0.298 183 V C -0.591 175.102 176.094 -0.668 0.000 1.031 183 V CA -0.013 62.043 62.300 -0.406 0.000 0.871 183 V CB 1.511 33.171 31.823 -0.271 0.000 0.988 183 V HN 0.979 nan 8.190 nan 0.000 0.432 184 S N 2.902 118.464 115.700 -0.231 0.000 2.694 184 S HA 0.782 5.251 4.470 -0.000 0.000 0.273 184 S C -0.071 174.547 174.600 0.030 0.000 1.180 184 S CA -0.150 58.000 58.200 -0.084 0.000 0.864 184 S CB 1.149 64.428 63.200 0.132 0.000 1.198 184 S HN 1.064 nan 8.310 nan 0.000 0.499 185 G N 0.266 109.114 108.800 0.080 0.000 2.574 185 G HA2 0.544 4.504 3.960 -0.000 0.000 0.248 185 G HA3 0.544 4.504 3.960 -0.000 0.000 0.248 185 G C -0.069 174.739 174.900 -0.153 0.000 1.422 185 G CA -0.276 44.623 45.100 -0.336 0.000 1.051 185 G HN 0.904 nan 8.290 nan 0.000 0.560 186 T N -0.290 114.136 114.554 -0.213 0.000 2.716 186 T HA 0.013 4.362 4.350 -0.000 0.000 0.335 186 T C 1.430 176.122 174.700 -0.014 0.000 1.081 186 T CA 0.343 62.386 62.100 -0.094 0.000 1.073 186 T CB 0.821 69.632 68.868 -0.096 0.000 0.993 186 T HN 0.388 nan 8.240 nan 0.000 0.547 187 L N 0.323 121.553 121.223 0.011 0.000 2.362 187 L HA 0.218 4.558 4.340 -0.000 0.000 0.204 187 L C 1.991 178.911 176.870 0.083 0.000 1.060 187 L CA 0.584 55.464 54.840 0.066 0.000 0.827 187 L CB -0.064 42.030 42.059 0.059 0.000 1.027 187 L HN 0.491 nan 8.230 nan 0.000 0.474 188 E N 1.128 121.344 120.200 0.027 0.000 2.501 188 E HA -0.173 4.177 4.350 -0.000 0.000 0.203 188 E C 0.115 176.679 176.600 -0.060 0.000 1.072 188 E CA 0.365 56.751 56.400 -0.025 0.000 0.885 188 E CB -0.176 29.509 29.700 -0.024 0.000 0.813 188 E HN 0.399 nan 8.360 nan 0.000 0.556 189 E N 0.112 120.298 120.200 -0.024 0.000 2.035 189 E HA 0.090 4.440 4.350 -0.000 0.000 0.271 189 E C -1.949 174.635 176.600 -0.027 0.000 0.953 189 E CA -2.516 53.872 56.400 -0.019 0.000 0.777 189 E CB 0.842 30.550 29.700 0.012 0.000 1.104 189 E HN -0.138 nan 8.360 nan 0.000 0.408 190 P HA -0.278 nan 4.420 nan 0.000 0.224 190 P C 1.117 178.362 177.300 -0.091 0.000 1.154 190 P CA 1.209 64.256 63.100 -0.087 0.000 0.868 190 P CB 0.084 31.736 31.700 -0.080 0.000 0.782 191 I N -1.906 118.569 120.570 -0.158 0.000 2.315 191 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 191 I C 1.374 177.388 176.117 -0.171 0.000 1.117 191 I CA 1.875 62.963 61.300 -0.353 0.000 1.404 191 I CB 0.007 37.753 38.000 -0.423 0.000 1.071 191 I HN -0.058 nan 8.210 nan 0.000 0.419 192 N N -0.189 118.501 118.700 -0.017 0.000 2.322 192 N HA -0.156 4.583 4.740 -0.000 0.000 0.186 192 N C 1.855 177.406 175.510 0.068 0.000 1.037 192 N CA 1.019 54.111 53.050 0.070 0.000 0.869 192 N CB -0.691 37.874 38.487 0.129 0.000 1.036 192 N HN 0.326 nan 8.380 nan 0.000 0.439 193 H N 1.259 120.308 119.070 -0.035 0.000 2.255 193 H HA -0.157 4.399 4.556 -0.000 0.000 0.290 193 H C 1.562 176.873 175.328 -0.030 0.000 1.087 193 H CA 2.466 58.490 56.048 -0.040 0.000 1.213 193 H CB -0.558 29.185 29.762 -0.031 0.000 1.349 193 H HN 0.243 nan 8.280 nan 0.000 0.487 194 A N 0.456 123.530 122.820 0.422 0.000 1.970 194 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 194 A C 2.262 179.915 177.584 0.114 0.000 1.170 194 A CA 1.529 53.738 52.037 0.287 0.000 0.645 194 A CB 0.106 19.244 19.000 0.231 0.000 0.816 194 A HN 0.420 nan 8.150 nan 0.000 0.447 195 K N -0.837 119.610 120.400 0.078 0.000 2.443 195 K HA 0.204 4.524 4.320 -0.000 0.000 0.200 195 K C 1.555 178.260 176.600 0.175 0.000 1.278 195 K CA 0.494 56.853 56.287 0.120 0.000 0.925 195 K CB -0.173 32.407 32.500 0.133 0.000 1.225 195 K HN 0.322 nan 8.250 nan 0.000 0.514 196 K N 1.250 121.743 120.400 0.155 0.000 2.007 196 K HA 0.023 4.342 4.320 -0.000 0.000 0.206 196 K C 2.121 178.871 176.600 0.249 0.000 1.047 196 K CA 1.219 57.683 56.287 0.294 0.000 0.937 196 K CB -0.176 32.511 32.500 0.313 0.000 0.718 196 K HN -0.163 nan 8.250 nan 0.000 0.438 197 V N 2.333 122.213 119.914 -0.057 0.000 2.358 197 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 197 V C 2.068 178.140 176.094 -0.037 0.000 1.047 197 V CA 1.622 63.685 62.300 -0.395 0.000 1.035 197 V CB -0.516 30.982 31.823 -0.541 0.000 0.658 197 V HN 0.286 nan 8.190 nan 0.000 0.452 198 K N 0.575 120.987 120.400 0.019 0.000 2.211 198 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 198 K C 2.087 178.791 176.600 0.173 0.000 1.047 198 K CA 1.417 57.749 56.287 0.076 0.000 0.935 198 K CB -0.438 32.097 32.500 0.059 0.000 0.728 198 K HN 0.588 nan 8.250 nan 0.000 0.452 199 G N -0.178 108.767 108.800 0.243 0.000 2.683 199 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.213 199 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.213 199 G C 1.228 176.298 174.900 0.284 0.000 1.142 199 G CA 0.010 45.317 45.100 0.345 0.000 0.793 199 G HN 0.335 nan 8.290 nan 0.000 0.534 200 Y N 1.451 121.808 120.300 0.095 0.000 2.269 200 Y HA 0.091 4.641 4.550 -0.000 0.000 0.294 200 Y C 2.587 178.467 175.900 -0.032 0.000 1.120 200 Y CA 1.726 59.847 58.100 0.036 0.000 1.159 200 Y CB -0.005 38.542 38.460 0.144 0.000 1.024 200 Y HN 0.073 nan 8.280 nan 0.000 0.532 201 K N 1.514 122.011 120.400 0.161 0.000 1.963 201 K HA -0.283 4.037 4.320 -0.000 0.000 0.216 201 K C 2.299 178.890 176.600 -0.015 0.000 1.045 201 K CA 1.953 58.255 56.287 0.024 0.000 0.954 201 K CB -0.917 31.629 32.500 0.077 0.000 0.732 201 K HN 0.377 nan 8.250 nan 0.000 0.442 202 R N 0.291 120.856 120.500 0.108 0.000 2.198 202 R HA -0.200 4.140 4.340 -0.000 0.000 0.258 202 R C 2.087 178.481 176.300 0.157 0.000 1.173 202 R CA 1.868 58.099 56.100 0.219 0.000 0.991 202 R CB -0.377 30.165 30.300 0.403 0.000 0.879 202 R HN 0.479 nan 8.270 nan 0.000 0.460 203 A N -0.422 122.220 122.820 -0.296 0.000 2.072 203 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 203 A C 1.755 179.062 177.584 -0.461 0.000 1.156 203 A CA 0.406 51.880 52.037 -0.938 0.000 0.701 203 A CB 0.000 18.064 19.000 -1.560 0.000 0.816 203 A HN 0.309 nan 8.150 nan 0.000 0.458 204 L N -0.330 120.691 121.223 -0.337 0.000 2.221 204 L HA 0.031 4.371 4.340 -0.000 0.000 0.202 204 L C 2.602 179.381 176.870 -0.152 0.000 1.074 204 L CA 2.466 57.139 54.840 -0.278 0.000 0.795 204 L CB -0.487 41.325 42.059 -0.411 0.000 0.960 204 L HN 0.479 nan 8.230 nan 0.000 0.458 205 T N -4.283 110.209 114.554 -0.103 0.000 3.067 205 T HA -0.059 4.291 4.350 -0.000 0.000 0.261 205 T C 1.632 176.323 174.700 -0.016 0.000 1.110 205 T CA 0.793 62.865 62.100 -0.046 0.000 1.113 205 T CB 0.008 68.863 68.868 -0.022 0.000 0.917 205 T HN 0.164 nan 8.240 nan 0.000 0.499 206 E N 2.710 122.906 120.200 -0.007 0.000 2.012 206 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 206 E C 2.453 179.064 176.600 0.019 0.000 1.007 206 E CA 1.969 58.392 56.400 0.039 0.000 0.816 206 E CB -0.428 29.335 29.700 0.105 0.000 0.762 206 E HN 0.661 nan 8.360 nan 0.000 0.451 207 S N -1.794 113.903 115.700 -0.006 0.000 2.436 207 S HA 0.131 4.601 4.470 -0.000 0.000 0.228 207 S C 1.276 175.869 174.600 -0.011 0.000 1.014 207 S CA 0.719 58.915 58.200 -0.006 0.000 0.950 207 S CB 0.538 63.728 63.200 -0.017 0.000 0.784 207 S HN 0.519 nan 8.310 nan 0.000 0.504 208 G N 0.395 109.181 108.800 -0.023 0.000 2.325 208 G HA2 0.020 3.979 3.960 -0.000 0.000 0.214 208 G HA3 0.020 3.979 3.960 -0.000 0.000 0.214 208 G C -0.180 174.706 174.900 -0.024 0.000 1.087 208 G CA -0.161 44.928 45.100 -0.018 0.000 0.811 208 G HN 0.404 nan 8.290 nan 0.000 0.486 209 L N 0.046 121.244 121.223 -0.042 0.000 3.255 209 L HA 0.250 4.589 4.340 -0.000 0.000 0.293 209 L C -1.992 174.850 176.870 -0.048 0.000 1.302 209 L CA -1.622 53.193 54.840 -0.041 0.000 0.977 209 L CB 0.793 42.816 42.059 -0.060 0.000 1.390 209 L HN -0.041 nan 8.230 nan 0.000 0.588 210 P HA -0.195 nan 4.420 nan 0.000 0.271 210 P C -0.075 177.210 177.300 -0.026 0.000 1.164 210 P CA 0.704 63.784 63.100 -0.033 0.000 0.758 210 P CB 0.333 32.023 31.700 -0.017 0.000 0.769 211 V N 1.099 120.999 119.914 -0.023 0.000 2.785 211 V HA 0.635 4.755 4.120 -0.000 0.000 0.300 211 V C 0.194 176.303 176.094 0.025 0.000 1.062 211 V CA -0.470 61.844 62.300 0.023 0.000 1.029 211 V CB 1.370 33.232 31.823 0.065 0.000 1.024 211 V HN 0.530 nan 8.190 nan 0.000 0.477 212 R N 1.571 122.092 120.500 0.036 0.000 2.502 212 R HA 0.423 4.763 4.340 -0.000 0.000 0.300 212 R C -0.595 175.678 176.300 -0.044 0.000 0.984 212 R CA -0.504 55.556 56.100 -0.066 0.000 0.882 212 R CB 1.136 31.299 30.300 -0.229 0.000 1.180 212 R HN 0.776 nan 8.270 nan 0.000 0.444 213 D N 1.289 121.666 120.400 -0.039 0.000 2.420 213 D HA -0.105 4.535 4.640 -0.000 0.000 0.233 213 D C 0.569 176.849 176.300 -0.034 0.000 1.017 213 D CA 0.898 54.883 54.000 -0.024 0.000 0.951 213 D CB 0.341 41.123 40.800 -0.030 0.000 0.877 213 D HN 0.519 nan 8.370 nan 0.000 0.528 214 S N -0.935 114.704 115.700 -0.102 0.000 2.511 214 S HA -0.016 4.454 4.470 -0.000 0.000 0.214 214 S C 0.870 175.487 174.600 0.030 0.000 0.997 214 S CA -0.303 57.839 58.200 -0.097 0.000 0.908 214 S CB 0.141 63.223 63.200 -0.196 0.000 0.803 214 S HN 0.137 nan 8.310 nan 0.000 0.504 215 Y N 0.888 121.246 120.300 0.097 0.000 2.458 215 Y HA 0.487 5.036 4.550 -0.000 0.000 0.256 215 Y C 0.278 176.261 175.900 0.138 0.000 1.159 215 Y CA -1.021 57.156 58.100 0.129 0.000 1.261 215 Y CB -0.050 38.523 38.460 0.188 0.000 1.119 215 Y HN 0.169 nan 8.280 nan 0.000 0.524 216 I N 1.180 121.885 120.570 0.226 0.000 2.313 216 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 216 I C -0.530 175.665 176.117 0.129 0.000 1.091 216 I CA -0.546 60.846 61.300 0.153 0.000 1.216 216 I CB 0.856 38.843 38.000 -0.022 0.000 1.434 216 I HN -0.269 nan 8.210 nan 0.000 0.487 217 V N 7.611 127.610 119.914 0.142 0.000 2.398 217 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 217 V C -0.190 175.939 176.094 0.059 0.000 1.026 217 V CA -0.106 62.242 62.300 0.079 0.000 0.868 217 V CB 1.763 33.623 31.823 0.061 0.000 0.982 217 V HN 0.810 nan 8.190 nan 0.000 0.443 218 E N 5.302 125.521 120.200 0.031 0.000 2.227 218 E HA 0.877 5.227 4.350 -0.000 0.000 0.268 218 E C -0.343 176.231 176.600 -0.043 0.000 0.907 218 E CA -0.936 55.465 56.400 0.001 0.000 0.786 218 E CB 2.387 32.094 29.700 0.012 0.000 1.191 218 E HN 0.905 nan 8.360 nan 0.000 0.411 219 G N 1.694 110.444 108.800 -0.083 0.000 2.673 219 G HA2 0.249 4.209 3.960 -0.000 0.000 0.292 219 G HA3 0.249 4.209 3.960 -0.000 0.000 0.292 219 G C -1.171 173.630 174.900 -0.166 0.000 1.450 219 G CA -0.773 44.267 45.100 -0.099 0.000 0.837 219 G HN 0.748 nan 8.290 nan 0.000 0.505 220 D N -0.008 120.293 120.400 -0.166 0.000 2.703 220 D HA -0.167 4.473 4.640 -0.000 0.000 0.225 220 D C 0.567 176.785 176.300 -0.137 0.000 1.119 220 D CA 0.275 54.150 54.000 -0.209 0.000 0.845 220 D CB 0.599 41.338 40.800 -0.101 0.000 1.182 220 D HN 0.550 nan 8.370 nan 0.000 0.493 221 Y N 0.334 120.613 120.300 -0.035 0.000 2.738 221 Y HA -0.180 4.369 4.550 -0.000 0.000 0.293 221 Y C 1.702 177.587 175.900 -0.025 0.000 1.156 221 Y CA 0.563 58.633 58.100 -0.050 0.000 1.410 221 Y CB -0.376 38.048 38.460 -0.059 0.000 0.966 221 Y HN 0.442 nan 8.280 nan 0.000 0.568 222 T N -3.333 111.292 114.554 0.118 0.000 2.900 222 T HA -0.135 4.215 4.350 -0.000 0.000 0.307 222 T C 0.795 175.565 174.700 0.116 0.000 1.065 222 T CA -0.431 61.734 62.100 0.109 0.000 1.105 222 T CB 0.808 69.721 68.868 0.074 0.000 0.979 222 T HN 0.366 nan 8.240 nan 0.000 0.544 223 Y N 2.652 122.964 120.300 0.019 0.000 2.070 223 Y HA -0.214 4.336 4.550 -0.000 0.000 0.280 223 Y C 2.115 178.026 175.900 0.019 0.000 1.148 223 Y CA 2.502 60.610 58.100 0.013 0.000 1.125 223 Y CB -0.862 37.613 38.460 0.025 0.000 0.975 223 Y HN 0.801 nan 8.280 nan 0.000 0.492 224 D N -0.181 120.064 120.400 -0.258 0.000 2.182 224 D HA -0.219 4.420 4.640 -0.000 0.000 0.201 224 D C 2.174 178.354 176.300 -0.200 0.000 0.986 224 D CA 1.667 55.452 54.000 -0.359 0.000 0.847 224 D CB -1.114 39.591 40.800 -0.159 0.000 0.942 224 D HN 0.512 nan 8.370 nan 0.000 0.467 225 S N -0.055 115.586 115.700 -0.099 0.000 2.603 225 S HA 0.084 4.554 4.470 -0.000 0.000 0.229 225 S C 1.960 176.514 174.600 -0.077 0.000 0.972 225 S CA 0.675 58.833 58.200 -0.070 0.000 0.935 225 S CB -0.393 62.783 63.200 -0.039 0.000 0.769 225 S HN 0.365 nan 8.310 nan 0.000 0.536 226 G N 1.271 110.007 108.800 -0.107 0.000 2.595 226 G HA2 0.194 4.153 3.960 -0.000 0.000 0.213 226 G HA3 0.194 4.153 3.960 -0.000 0.000 0.213 226 G C 1.276 176.105 174.900 -0.117 0.000 1.141 226 G CA 0.249 45.295 45.100 -0.090 0.000 0.806 226 G HN 0.559 nan 8.290 nan 0.000 0.530 227 I N 0.581 121.036 120.570 -0.193 0.000 2.315 227 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 227 I C 2.656 178.719 176.117 -0.090 0.000 1.117 227 I CA 0.910 62.119 61.300 -0.152 0.000 1.404 227 I CB -0.119 37.755 38.000 -0.210 0.000 1.071 227 I HN 0.207 nan 8.210 nan 0.000 0.419 228 E N 1.120 121.267 120.200 -0.089 0.000 2.038 228 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 228 E C 2.379 178.957 176.600 -0.038 0.000 1.000 228 E CA 1.420 57.787 56.400 -0.055 0.000 0.803 228 E CB -0.285 29.384 29.700 -0.053 0.000 0.750 228 E HN 0.508 nan 8.360 nan 0.000 0.448 229 A N 1.107 123.901 122.820 -0.043 0.000 1.909 229 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 229 A C 2.573 180.148 177.584 -0.015 0.000 1.223 229 A CA 2.712 54.731 52.037 -0.030 0.000 0.658 229 A CB -1.265 17.706 19.000 -0.049 0.000 0.831 229 A HN 0.219 nan 8.150 nan 0.000 0.462 230 V N -1.379 118.522 119.914 -0.021 0.000 2.379 230 V HA -0.195 3.924 4.120 -0.000 0.000 0.245 230 V C 2.199 178.293 176.094 0.000 0.000 1.044 230 V CA 1.714 64.008 62.300 -0.009 0.000 1.036 230 V CB -1.177 30.640 31.823 -0.010 0.000 0.664 230 V HN 0.535 nan 8.190 nan 0.000 0.453 231 E N 1.746 121.942 120.200 -0.007 0.000 2.055 231 E HA -0.301 4.049 4.350 -0.000 0.000 0.209 231 E C 2.079 178.685 176.600 0.011 0.000 1.036 231 E CA 2.059 58.458 56.400 -0.002 0.000 0.849 231 E CB -0.485 29.209 29.700 -0.011 0.000 0.767 231 E HN 0.631 nan 8.360 nan 0.000 0.461 232 K N 0.304 120.713 120.400 0.015 0.000 2.486 232 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 232 K C 2.144 178.778 176.600 0.057 0.000 1.033 232 K CA 0.048 56.353 56.287 0.031 0.000 1.004 232 K CB 0.127 32.642 32.500 0.026 0.000 0.798 232 K HN 0.074 nan 8.250 nan 0.000 0.495 233 L N 0.274 121.528 121.223 0.052 0.000 2.185 233 L HA -0.025 4.314 4.340 -0.000 0.000 0.198 233 L C 1.882 178.790 176.870 0.063 0.000 1.079 233 L CA 0.599 55.486 54.840 0.077 0.000 0.780 233 L CB -0.056 42.030 42.059 0.045 0.000 0.955 233 L HN 0.106 nan 8.230 nan 0.000 0.462 234 L N -0.012 121.227 121.223 0.028 0.000 1.933 234 L HA -0.315 4.025 4.340 -0.000 0.000 0.220 234 L C 2.598 179.493 176.870 0.042 0.000 1.078 234 L CA 2.099 56.952 54.840 0.021 0.000 0.773 234 L CB -1.115 40.952 42.059 0.013 0.000 0.890 234 L HN 0.430 nan 8.230 nan 0.000 0.434 235 E N 0.659 120.882 120.200 0.037 0.000 2.113 235 E HA -0.375 3.975 4.350 -0.000 0.000 0.210 235 E C 1.971 178.603 176.600 0.054 0.000 1.040 235 E CA 2.322 58.745 56.400 0.039 0.000 0.847 235 E CB -0.193 29.525 29.700 0.029 0.000 0.755 235 E HN 0.431 nan 8.360 nan 0.000 0.459 236 E N 1.490 121.733 120.200 0.072 0.000 2.035 236 E HA -0.164 4.185 4.350 -0.000 0.000 0.204 236 E C 0.934 177.594 176.600 0.100 0.000 1.025 236 E CA 2.519 58.970 56.400 0.084 0.000 0.835 236 E CB -0.561 29.198 29.700 0.098 0.000 0.764 236 E HN 0.539 nan 8.360 nan 0.000 0.457 237 D N -1.059 119.441 120.400 0.166 0.000 2.808 237 D HA 0.334 4.974 4.640 -0.000 0.000 0.249 237 D C -0.861 175.541 176.300 0.169 0.000 1.151 237 D CA -0.137 53.963 54.000 0.166 0.000 1.089 237 D CB -0.090 nan 40.800 nan 0.000 1.295 237 D HN 0.201 nan 8.370 nan 0.000 0.631 238 E N 1.754 122.063 120.200 0.182 0.000 2.271 238 E HA 0.154 4.504 4.350 -0.000 0.000 0.255 238 E C 0.119 176.806 176.600 0.145 0.000 1.177 238 E CA -0.237 56.246 56.400 0.139 0.000 0.946 238 E CB 0.087 29.871 29.700 0.139 0.000 1.009 238 E HN 0.402 nan 8.360 nan 0.000 0.451 239 K N 3.061 123.503 120.400 0.070 0.000 2.513 239 K HA -0.014 4.306 4.320 -0.000 0.000 0.275 239 K C -2.558 173.996 176.600 -0.077 0.000 1.025 239 K CA -0.670 55.618 56.287 0.000 0.000 1.125 239 K CB -0.245 32.258 32.500 0.004 0.000 0.843 239 K HN 0.060 nan 8.250 nan 0.000 0.486 240 P HA 0.123 nan 4.420 nan 0.000 0.274 240 P C 0.292 177.545 177.300 -0.079 0.000 1.260 240 P CA -0.118 62.828 63.100 -0.257 0.000 0.793 240 P CB 0.482 31.907 31.700 -0.458 0.000 1.048 241 T N -3.678 110.880 114.554 0.006 0.000 3.043 241 T HA 0.619 4.969 4.350 -0.000 0.000 0.272 241 T C 0.107 174.951 174.700 0.239 0.000 0.990 241 T CA -0.228 61.947 62.100 0.125 0.000 0.897 241 T CB 0.094 69.031 68.868 0.114 0.000 1.111 241 T HN 0.489 nan 8.240 nan 0.000 0.529 242 A N 1.622 124.504 122.820 0.103 0.000 2.491 242 A HA 0.658 4.978 4.320 -0.000 0.000 0.293 242 A C -1.063 176.538 177.584 0.028 0.000 1.047 242 A CA -0.847 51.199 52.037 0.015 0.000 0.735 242 A CB 1.018 19.946 19.000 -0.120 0.000 1.281 242 A HN 0.216 nan 8.150 nan 0.000 0.398 243 I N 0.848 121.434 120.570 0.028 0.000 2.924 243 I HA 0.624 4.794 4.170 -0.000 0.000 0.316 243 I C -0.571 175.629 176.117 0.138 0.000 1.014 243 I CA -0.942 60.396 61.300 0.064 0.000 1.106 243 I CB 1.434 39.434 38.000 0.001 0.000 1.311 243 I HN 0.685 nan 8.210 nan 0.000 0.502 244 F N 3.371 123.287 119.950 -0.057 0.000 2.902 244 F HA 0.500 5.026 4.527 -0.000 0.000 0.368 244 F C -1.069 174.592 175.800 -0.232 0.000 1.202 244 F CA -0.828 57.119 58.000 -0.087 0.000 1.109 244 F CB 0.734 39.752 39.000 0.030 0.000 1.418 244 F HN 0.051 nan 8.300 nan 0.000 0.527 245 V N 4.322 123.913 119.914 -0.538 0.000 2.498 245 V HA 0.427 4.546 4.120 -0.000 0.000 0.279 245 V C 1.077 176.713 176.094 -0.762 0.000 1.048 245 V CA -0.016 61.929 62.300 -0.592 0.000 0.967 245 V CB 1.210 32.853 31.823 -0.300 0.000 0.988 245 V HN 0.893 nan 8.190 nan 0.000 0.473 246 G N 2.669 111.019 108.800 -0.750 0.000 3.496 246 G HA2 0.395 4.355 3.960 -0.000 0.000 0.273 246 G HA3 0.395 4.355 3.960 -0.000 0.000 0.273 246 G C 0.304 174.956 174.900 -0.414 0.000 1.279 246 G CA 0.100 44.849 45.100 -0.585 0.000 1.041 246 G HN 0.670 nan 8.290 nan 0.000 0.539 247 T N -0.500 113.864 114.554 -0.317 0.000 3.435 247 T HA 0.142 4.491 4.350 -0.000 0.000 0.344 247 T C 0.000 174.588 174.700 -0.188 0.000 1.211 247 T CA -0.616 61.304 62.100 -0.299 0.000 1.104 247 T CB 1.610 70.262 68.868 -0.360 0.000 1.196 247 T HN 0.122 nan 8.240 nan 0.000 0.471 248 D N 1.060 121.371 120.400 -0.149 0.000 2.149 248 D HA -0.063 4.576 4.640 -0.000 0.000 0.198 248 D C 1.159 177.405 176.300 -0.091 0.000 0.990 248 D CA 0.996 54.931 54.000 -0.110 0.000 0.839 248 D CB 0.357 41.102 40.800 -0.091 0.000 0.948 248 D HN 0.625 nan 8.370 nan 0.000 0.460 252 L N 1.681 122.879 121.223 -0.042 0.000 2.362 252 L HA 0.083 4.423 4.340 -0.000 0.000 0.219 252 L C 2.410 179.273 176.870 -0.011 0.000 1.134 252 L CA 1.962 56.741 54.840 -0.102 0.000 0.807 252 L CB -0.561 41.422 42.059 -0.126 0.000 0.927 252 L HN 0.548 nan 8.230 nan 0.000 0.447 253 G N -1.088 107.773 108.800 0.102 0.000 2.505 253 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.214 253 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.214 253 G C 1.574 176.463 174.900 -0.019 0.000 1.237 253 G CA 0.780 45.890 45.100 0.017 0.000 0.802 253 G HN 0.152 nan 8.290 nan 0.000 0.549 254 V N 1.412 121.301 119.914 -0.041 0.000 2.511 254 V HA -0.255 3.865 4.120 -0.000 0.000 0.257 254 V C 2.741 178.821 176.094 -0.023 0.000 1.088 254 V CA 1.803 64.080 62.300 -0.039 0.000 1.098 254 V CB -0.477 31.312 31.823 -0.057 0.000 0.674 254 V HN 0.418 nan 8.190 nan 0.000 0.470 255 I N -1.351 119.192 120.570 -0.045 0.000 2.333 255 I HA -0.136 4.034 4.170 -0.000 0.000 0.246 255 I C 2.434 178.573 176.117 0.037 0.000 1.106 255 I CA 1.125 62.396 61.300 -0.048 0.000 1.411 255 I CB -0.539 37.379 38.000 -0.137 0.000 1.082 255 I HN 0.311 nan 8.210 nan 0.000 0.420 256 H N 0.579 119.686 119.070 0.063 0.000 2.502 256 H HA 0.055 4.610 4.556 -0.000 0.000 0.283 256 H C 2.263 177.601 175.328 0.017 0.000 1.015 256 H CA 1.085 57.171 56.048 0.064 0.000 1.298 256 H CB -0.471 29.374 29.762 0.138 0.000 1.411 256 H HN 0.323 nan 8.280 nan 0.000 0.556 257 G N 0.165 109.031 108.800 0.109 0.000 2.396 257 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.214 257 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.214 257 G C 1.953 176.875 174.900 0.036 0.000 1.166 257 G CA 0.807 45.930 45.100 0.039 0.000 0.793 257 G HN 0.473 nan 8.290 nan 0.000 0.533 258 A N 0.265 123.106 122.820 0.035 0.000 1.972 258 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 258 A C 2.278 179.886 177.584 0.040 0.000 1.169 258 A CA 2.120 54.175 52.037 0.029 0.000 0.635 258 A CB -0.397 18.616 19.000 0.023 0.000 0.810 258 A HN 0.421 nan 8.150 nan 0.000 0.446 259 Q N 0.540 120.378 119.800 0.063 0.000 2.016 259 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 259 Q C 0.682 176.709 176.000 0.045 0.000 0.978 259 Q CA 1.932 57.776 55.803 0.068 0.000 0.833 259 Q CB -0.624 28.186 28.738 0.119 0.000 0.895 259 Q HN 0.585 nan 8.270 nan 0.000 0.427 260 D N 0.369 120.794 120.400 0.042 0.000 2.407 260 D HA -0.098 4.542 4.640 -0.000 0.000 0.234 260 D C 0.951 177.260 176.300 0.015 0.000 1.029 260 D CA 0.407 54.419 54.000 0.020 0.000 0.937 260 D CB 0.206 41.013 40.800 0.012 0.000 0.882 260 D HN 0.187 nan 8.370 nan 0.000 0.531 261 R N -1.148 119.363 120.500 0.020 0.000 2.476 261 R HA 0.177 4.517 4.340 -0.000 0.000 0.276 261 R C 1.386 177.695 176.300 0.016 0.000 0.941 261 R CA 0.413 56.522 56.100 0.015 0.000 1.088 261 R CB 0.901 31.210 30.300 0.015 0.000 1.216 261 R HN 0.145 nan 8.270 nan 0.000 0.533 262 G N 1.454 110.266 108.800 0.019 0.000 2.179 262 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 262 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 262 G C 0.018 174.930 174.900 0.020 0.000 0.977 262 G CA 0.177 45.288 45.100 0.018 0.000 0.641 262 G HN 0.246 nan 8.290 nan 0.000 0.533 263 L N 3.070 124.306 121.223 0.022 0.000 2.375 263 L HA 0.369 4.709 4.340 -0.000 0.000 0.276 263 L C 1.059 177.947 176.870 0.029 0.000 1.162 263 L CA -0.456 54.398 54.840 0.023 0.000 0.991 263 L CB -0.670 41.402 42.059 0.021 0.000 1.315 263 L HN 0.466 nan 8.230 nan 0.000 0.431 264 N N 1.741 120.458 118.700 0.030 0.000 2.344 264 N HA -0.008 4.731 4.740 -0.000 0.000 0.236 264 N C 0.717 176.248 175.510 0.036 0.000 1.279 264 N CA -0.450 52.620 53.050 0.034 0.000 0.882 264 N CB 0.891 39.397 38.487 0.031 0.000 1.110 264 N HN 0.259 nan 8.380 nan 0.000 0.436 265 V N 1.953 121.889 119.914 0.036 0.000 2.273 265 V HA -0.062 4.058 4.120 -0.000 0.000 0.242 265 V C -0.765 175.350 176.094 0.034 0.000 1.035 265 V CA 1.277 63.595 62.300 0.030 0.000 1.013 265 V CB -1.465 30.372 31.823 0.022 0.000 0.652 265 V HN 0.698 nan 8.190 nan 0.000 0.452 266 P HA -0.122 nan 4.420 nan 0.000 0.216 266 P C 1.049 178.384 177.300 0.058 0.000 1.153 266 P CA 1.551 64.675 63.100 0.041 0.000 0.858 266 P CB -0.037 31.685 31.700 0.037 0.000 0.789 267 N N -1.256 117.477 118.700 0.055 0.000 2.234 267 N HA -0.047 4.692 4.740 -0.000 0.000 0.217 267 N C 1.272 176.832 175.510 0.082 0.000 1.028 267 N CA 0.521 53.609 53.050 0.064 0.000 1.080 267 N CB -1.256 37.255 38.487 0.041 0.000 1.341 267 N HN -0.066 nan 8.380 nan 0.000 0.574 268 D N 1.208 121.641 120.400 0.055 0.000 2.633 268 D HA -0.167 4.473 4.640 -0.000 0.000 0.206 268 D C 0.678 177.028 176.300 0.084 0.000 1.055 268 D CA 1.575 55.605 54.000 0.050 0.000 0.903 268 D CB -0.644 40.175 40.800 0.032 0.000 1.115 268 D HN 0.268 nan 8.370 nan 0.000 0.479 269 L N -1.879 119.388 121.223 0.072 0.000 2.322 269 L HA 0.684 5.024 4.340 -0.000 0.000 0.269 269 L C -0.517 176.387 176.870 0.057 0.000 1.012 269 L CA -0.727 54.160 54.840 0.078 0.000 0.815 269 L CB 1.317 43.397 42.059 0.034 0.000 1.295 269 L HN -0.108 nan 8.230 nan 0.000 0.438 270 E N 2.076 122.283 120.200 0.013 0.000 2.275 270 E HA 0.578 4.928 4.350 -0.000 0.000 0.270 270 E C -1.226 175.347 176.600 -0.046 0.000 0.882 270 E CA -0.752 55.622 56.400 -0.044 0.000 0.758 270 E CB 2.707 32.319 29.700 -0.146 0.000 1.195 270 E HN 0.723 nan 8.360 nan 0.000 0.419 271 I N 0.734 121.283 120.570 -0.034 0.000 2.441 271 I HA 0.572 4.742 4.170 -0.000 0.000 0.295 271 I C -0.989 175.109 176.117 -0.031 0.000 0.994 271 I CA -0.870 60.414 61.300 -0.026 0.000 1.144 271 I CB 0.992 38.965 38.000 -0.044 0.000 1.314 271 I HN 0.431 nan 8.210 nan 0.000 0.445 272 I N 5.041 125.624 120.570 0.022 0.000 2.389 272 I HA 0.692 4.862 4.170 -0.000 0.000 0.288 272 I C 0.681 176.820 176.117 0.037 0.000 0.999 272 I CA 0.126 61.436 61.300 0.016 0.000 1.129 272 I CB 1.702 39.739 38.000 0.061 0.000 1.288 272 I HN 0.866 nan 8.210 nan 0.000 0.444 273 G N 4.840 113.602 108.800 -0.064 0.000 2.522 273 G HA2 0.521 4.480 3.960 -0.000 0.000 0.304 273 G HA3 0.521 4.480 3.960 -0.000 0.000 0.304 273 G C -1.424 173.442 174.900 -0.057 0.000 1.210 273 G CA -0.188 44.852 45.100 -0.099 0.000 0.960 273 G HN 0.299 nan 8.290 nan 0.000 0.497 274 F N -0.460 119.366 119.950 -0.206 0.000 2.563 274 F HA 0.493 5.020 4.527 -0.000 0.000 0.316 274 F C 0.545 176.233 175.800 -0.187 0.000 1.076 274 F CA -0.615 57.289 58.000 -0.159 0.000 0.921 274 F CB 2.202 41.075 39.000 -0.213 0.000 1.209 274 F HN 0.616 nan 8.300 nan 0.000 0.462 275 D N 1.351 121.920 120.400 0.282 0.000 2.504 275 D HA -0.250 4.390 4.640 -0.000 0.000 0.238 275 D C 0.293 176.609 176.300 0.027 0.000 1.018 275 D CA 1.661 55.738 54.000 0.128 0.000 1.756 275 D CB -0.889 39.883 40.800 -0.048 0.000 1.359 275 D HN 0.727 nan 8.370 nan 0.000 0.651 276 N N -0.069 118.617 118.700 -0.023 0.000 2.861 276 N HA -0.159 4.581 4.740 -0.000 0.000 0.247 276 N C -0.605 174.897 175.510 -0.014 0.000 1.117 276 N CA 1.789 54.819 53.050 -0.034 0.000 0.703 276 N CB -1.547 36.919 38.487 -0.035 0.000 1.052 276 N HN 0.623 nan 8.380 nan 0.000 0.555 277 T N -1.807 112.737 114.554 -0.016 0.000 2.937 277 T HA 0.079 4.429 4.350 -0.000 0.000 0.316 277 T C 1.466 176.159 174.700 -0.011 0.000 1.079 277 T CA -0.174 61.925 62.100 -0.002 0.000 1.131 277 T CB 0.815 69.673 68.868 -0.017 0.000 1.000 277 T HN 0.231 nan 8.240 nan 0.000 0.549 278 R N 1.335 121.835 120.500 0.001 0.000 2.438 278 R HA -0.099 4.240 4.340 -0.000 0.000 0.227 278 R C 1.829 178.119 176.300 -0.018 0.000 1.153 278 R CA 0.919 57.015 56.100 -0.007 0.000 1.059 278 R CB -1.171 29.130 30.300 0.002 0.000 0.831 278 R HN 0.825 nan 8.270 nan 0.000 0.487 279 L N -2.365 118.842 121.223 -0.027 0.000 2.416 279 L HA 0.236 4.576 4.340 -0.000 0.000 0.216 279 L C 2.024 178.864 176.870 -0.050 0.000 1.098 279 L CA 1.163 55.979 54.840 -0.041 0.000 0.840 279 L CB -0.410 41.619 42.059 -0.051 0.000 0.981 279 L HN -0.182 nan 8.230 nan 0.000 0.462 280 S N -0.420 115.250 115.700 -0.050 0.000 2.462 280 S HA -0.085 4.384 4.470 -0.000 0.000 0.243 280 S C 1.096 175.668 174.600 -0.047 0.000 1.003 280 S CA 1.240 59.405 58.200 -0.057 0.000 0.970 280 S CB -0.721 62.444 63.200 -0.057 0.000 0.762 280 S HN 0.732 nan 8.310 nan 0.000 0.510 284 R N 1.688 122.220 120.500 0.052 0.000 2.256 284 R HA -0.058 4.282 4.340 -0.000 0.000 0.216 284 R C -1.538 174.778 176.300 0.028 0.000 1.080 284 R CA 1.849 57.987 56.100 0.064 0.000 0.848 284 R CB -0.683 29.687 30.300 0.117 0.000 0.794 284 R HN 0.605 nan 8.270 nan 0.000 0.438 285 P HA 0.106 nan 4.420 nan 0.000 0.284 285 P C -1.297 175.999 177.300 -0.007 0.000 1.343 285 P CA 0.169 63.276 63.100 0.011 0.000 0.826 285 P CB 1.129 32.837 31.700 0.014 0.000 0.956 286 Q N 2.022 121.819 119.800 -0.005 0.000 2.757 286 Q HA -0.105 4.235 4.340 -0.000 0.000 0.366 286 Q C 0.245 176.228 176.000 -0.028 0.000 1.083 286 Q CA 0.050 55.843 55.803 -0.017 0.000 1.146 286 Q CB 0.129 28.862 28.738 -0.008 0.000 1.060 286 Q HN 0.348 nan 8.270 nan 0.000 0.416 287 L N 3.036 124.230 121.223 -0.048 0.000 2.483 287 L HA 0.042 4.382 4.340 -0.000 0.000 0.276 287 L C -0.111 176.715 176.870 -0.072 0.000 1.213 287 L CA 0.994 55.795 54.840 -0.064 0.000 0.843 287 L CB 1.101 43.112 42.059 -0.081 0.000 1.107 287 L HN 0.557 nan 8.230 nan 0.000 0.487 288 T N 4.230 118.724 114.554 -0.100 0.000 2.801 288 T HA 0.491 4.841 4.350 -0.000 0.000 0.306 288 T C -0.062 174.515 174.700 -0.205 0.000 1.020 288 T CA -0.385 61.612 62.100 -0.171 0.000 0.948 288 T CB 0.438 69.160 68.868 -0.242 0.000 0.962 288 T HN 0.713 nan 8.240 nan 0.000 0.465 289 S N 1.734 117.317 115.700 -0.194 0.000 2.739 289 S HA 0.675 5.145 4.470 -0.000 0.000 0.306 289 S C -0.070 174.375 174.600 -0.257 0.000 1.115 289 S CA -0.861 57.228 58.200 -0.186 0.000 0.985 289 S CB 1.379 64.502 63.200 -0.128 0.000 1.133 289 S HN 0.453 nan 8.310 nan 0.000 0.541 290 V N 1.932 121.648 119.914 -0.330 0.000 2.370 290 V HA 0.289 4.409 4.120 -0.000 0.000 0.279 290 V C -0.095 175.786 176.094 -0.355 0.000 1.029 290 V CA -0.749 61.262 62.300 -0.481 0.000 0.870 290 V CB 1.265 32.479 31.823 -1.014 0.000 0.984 290 V HN 0.648 nan 8.190 nan 0.000 0.451 291 V N 5.233 125.031 119.914 -0.193 0.000 2.485 291 V HA 0.182 4.302 4.120 -0.000 0.000 0.287 291 V C 0.247 176.333 176.094 -0.012 0.000 1.022 291 V CA 0.268 62.526 62.300 -0.070 0.000 1.067 291 V CB 1.049 32.861 31.823 -0.019 0.000 0.967 291 V HN 1.051 nan 8.190 nan 0.000 0.479 292 Q N 7.719 127.549 119.800 0.051 0.000 2.414 292 Q HA 0.510 4.850 4.340 -0.000 0.000 0.256 292 Q C -2.787 173.292 176.000 0.132 0.000 0.974 292 Q CA -1.307 54.573 55.803 0.128 0.000 0.723 292 Q CB 2.090 30.964 28.738 0.228 0.000 1.281 292 Q HN 0.470 nan 8.270 nan 0.000 0.470 296 D N 1.932 122.582 120.400 0.416 0.000 2.149 296 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 296 D C 2.119 178.486 176.300 0.110 0.000 0.990 296 D CA 2.211 56.370 54.000 0.265 0.000 0.839 296 D CB 0.016 40.910 40.800 0.157 0.000 0.948 296 D HN 0.502 nan 8.370 nan 0.000 0.460 297 I N 1.146 121.759 120.570 0.071 0.000 2.264 297 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 297 I C 2.613 178.719 176.117 -0.019 0.000 1.111 297 I CA 1.370 62.685 61.300 0.025 0.000 1.382 297 I CB -0.481 37.527 38.000 0.014 0.000 1.060 297 I HN 0.015 nan 8.210 nan 0.000 0.418 298 G N 0.222 108.983 108.800 -0.064 0.000 2.403 298 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 298 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 298 G C 1.850 176.667 174.900 -0.138 0.000 1.154 298 G CA 0.708 45.727 45.100 -0.135 0.000 0.784 298 G HN 0.475 nan 8.290 nan 0.000 0.538 299 A N 0.150 122.904 122.820 -0.109 0.000 1.897 299 A HA 0.187 4.507 4.320 -0.000 0.000 0.215 299 A C 2.562 180.126 177.584 -0.033 0.000 1.181 299 A CA 1.485 53.486 52.037 -0.060 0.000 0.620 299 A CB -0.617 18.431 19.000 0.081 0.000 0.821 299 A HN 0.193 nan 8.150 nan 0.000 0.443 300 V N 0.369 120.281 119.914 -0.003 0.000 2.255 300 V HA -0.135 3.984 4.120 -0.000 0.000 0.247 300 V C 2.109 178.182 176.094 -0.035 0.000 1.051 300 V CA 1.096 63.391 62.300 -0.010 0.000 1.018 300 V CB -1.399 30.431 31.823 0.012 0.000 0.641 300 V HN 0.680 nan 8.190 nan 0.000 0.445 304 L N 1.316 122.455 121.223 -0.140 0.000 2.027 304 L HA 0.206 4.545 4.340 -0.000 0.000 0.206 304 L C 1.815 178.658 176.870 -0.045 0.000 1.074 304 L CA 2.052 56.827 54.840 -0.108 0.000 0.745 304 L CB -0.669 41.390 42.059 0.000 0.000 0.898 304 L HN 0.417 nan 8.230 nan 0.000 0.433 305 L N -0.756 120.480 121.223 0.021 0.000 2.261 305 L HA -0.188 4.152 4.340 -0.000 0.000 0.216 305 L C 2.211 179.033 176.870 -0.079 0.000 1.114 305 L CA 2.251 57.132 54.840 0.067 0.000 0.777 305 L CB -0.839 41.186 42.059 -0.057 0.000 0.910 305 L HN 0.510 nan 8.230 nan 0.000 0.440 306 T N -2.434 111.975 114.554 -0.242 0.000 2.770 306 T HA -0.140 4.210 4.350 -0.000 0.000 0.263 306 T C 1.843 176.463 174.700 -0.132 0.000 1.039 306 T CA 1.199 63.115 62.100 -0.307 0.000 1.142 306 T CB -0.222 68.308 68.868 -0.563 0.000 0.868 306 T HN 0.301 nan 8.240 nan 0.000 0.435 307 K N 0.397 120.699 120.400 -0.163 0.000 1.987 307 K HA -0.059 4.261 4.320 -0.000 0.000 0.216 307 K C 0.846 177.388 176.600 -0.097 0.000 1.051 307 K CA 1.024 57.221 56.287 -0.151 0.000 0.942 307 K CB -0.582 31.757 32.500 -0.269 0.000 0.722 307 K HN 0.269 nan 8.250 nan 0.000 0.444 311 K N -0.274 120.164 120.400 0.063 0.000 3.658 311 K HA -0.271 4.049 4.320 -0.000 0.000 0.372 311 K C -0.285 176.331 176.600 0.027 0.000 0.598 311 K CA 2.029 58.346 56.287 0.051 0.000 1.635 311 K CB -1.615 30.912 32.500 0.045 0.000 1.178 311 K HN 0.758 nan 8.250 nan 0.000 0.470 312 E N 1.365 121.574 120.200 0.015 0.000 2.459 312 E HA 0.206 4.556 4.350 -0.000 0.000 0.264 312 E C -0.515 176.055 176.600 -0.049 0.000 1.055 312 E CA 0.583 56.978 56.400 -0.009 0.000 0.957 312 E CB 0.587 30.283 29.700 -0.006 0.000 0.952 312 E HN 0.172 nan 8.360 nan 0.000 0.448 313 T N 1.514 116.032 114.554 -0.060 0.000 2.933 313 T HA 0.500 4.850 4.350 -0.000 0.000 0.305 313 T C -0.836 173.807 174.700 -0.095 0.000 1.092 313 T CA -0.435 61.603 62.100 -0.103 0.000 1.008 313 T CB 1.670 70.516 68.868 -0.036 0.000 1.102 313 T HN 0.665 nan 8.240 nan 0.000 0.469 314 V N -0.326 119.506 119.914 -0.135 0.000 3.182 314 V HA 0.874 4.994 4.120 -0.000 0.000 0.308 314 V C -1.813 174.231 176.094 -0.083 0.000 1.240 314 V CA -1.016 61.230 62.300 -0.090 0.000 1.063 314 V CB 2.502 34.270 31.823 -0.091 0.000 1.076 314 V HN 0.720 nan 8.190 nan 0.000 0.446 315 D N 1.320 121.692 120.400 -0.048 0.000 2.392 315 D HA 0.758 5.398 4.640 -0.000 0.000 0.228 315 D C -0.767 175.522 176.300 -0.019 0.000 1.074 315 D CA 0.667 54.651 54.000 -0.027 0.000 0.838 315 D CB 1.263 42.057 40.800 -0.009 0.000 1.067 315 D HN 1.042 nan 8.370 nan 0.000 0.511 316 S N 1.500 117.194 115.700 -0.010 0.000 2.585 316 S HA 0.113 4.583 4.470 -0.000 0.000 0.335 316 S C -0.253 174.366 174.600 0.032 0.000 0.747 316 S CA -0.528 57.677 58.200 0.008 0.000 0.747 316 S CB -0.241 62.956 63.200 -0.006 0.000 1.052 316 S HN 0.204 nan 8.310 nan 0.000 0.522 317 S N 2.864 118.606 115.700 0.071 0.000 2.549 317 S HA 0.393 4.863 4.470 -0.000 0.000 0.225 317 S C -0.048 174.618 174.600 0.110 0.000 1.039 317 S CA 0.012 58.292 58.200 0.133 0.000 0.942 317 S CB 0.349 63.632 63.200 0.138 0.000 0.881 317 S HN 0.562 nan 8.310 nan 0.000 0.503 318 I N 2.443 123.060 120.570 0.078 0.000 2.495 318 I HA 0.318 4.488 4.170 -0.000 0.000 0.277 318 I C -0.820 175.332 176.117 0.059 0.000 1.045 318 I CA -0.399 60.944 61.300 0.073 0.000 1.135 318 I CB 1.506 39.547 38.000 0.068 0.000 1.241 318 I HN -0.123 nan 8.210 nan 0.000 0.469 319 V N 5.868 125.817 119.914 0.059 0.000 2.509 319 V HA 0.421 4.540 4.120 -0.000 0.000 0.284 319 V C 0.091 176.213 176.094 0.046 0.000 1.047 319 V CA -0.585 61.741 62.300 0.044 0.000 0.952 319 V CB 1.271 33.116 31.823 0.037 0.000 0.988 319 V HN 0.508 nan 8.190 nan 0.000 0.469 320 Q N 3.814 123.637 119.800 0.038 0.000 2.327 320 Q HA 0.474 4.814 4.340 -0.000 0.000 0.270 320 Q C -1.405 174.611 176.000 0.028 0.000 1.022 320 Q CA -0.845 54.982 55.803 0.041 0.000 0.773 320 Q CB 2.404 31.168 28.738 0.044 0.000 1.251 320 Q HN 0.476 nan 8.270 nan 0.000 0.457 321 L N 4.043 125.288 121.223 0.036 0.000 2.375 321 L HA 0.438 4.777 4.340 -0.000 0.000 0.271 321 L C -1.956 174.924 176.870 0.018 0.000 1.107 321 L CA -1.540 53.316 54.840 0.028 0.000 0.806 321 L CB -0.117 41.967 42.059 0.041 0.000 1.146 321 L HN 0.354 nan 8.230 nan 0.000 0.447 322 P HA 0.119 nan 4.420 nan 0.000 0.271 322 P C -1.065 176.215 177.300 -0.034 0.000 1.238 322 P CA 0.168 63.203 63.100 -0.108 0.000 0.794 322 P CB 0.329 31.984 31.700 -0.076 0.000 0.959 323 H N -1.161 117.904 119.070 -0.008 0.000 2.990 323 H HA 0.768 5.324 4.556 -0.000 0.000 0.336 323 H C -0.800 174.513 175.328 -0.026 0.000 1.306 323 H CA -1.081 54.953 56.048 -0.023 0.000 1.118 323 H CB 2.229 31.971 29.762 -0.032 0.000 1.856 323 H HN 0.521 nan 8.280 nan 0.000 0.538 324 R N 1.029 121.623 120.500 0.158 0.000 2.753 324 R HA 0.354 4.694 4.340 -0.000 0.000 0.272 324 R C -1.793 174.508 176.300 0.003 0.000 1.034 324 R CA -0.722 55.431 56.100 0.090 0.000 0.869 324 R CB 1.682 32.014 30.300 0.053 0.000 1.264 324 R HN 0.729 nan 8.270 nan 0.000 0.481 325 I N -0.100 120.466 120.570 -0.006 0.000 2.382 325 I HA 0.480 4.650 4.170 -0.000 0.000 0.285 325 I C -0.475 175.591 176.117 -0.084 0.000 1.007 325 I CA -0.738 60.464 61.300 -0.164 0.000 1.142 325 I CB 1.735 39.532 38.000 -0.338 0.000 1.289 325 I HN 0.623 nan 8.210 nan 0.000 0.453 326 E N 5.943 126.099 120.200 -0.073 0.000 2.130 326 E HA 0.341 4.691 4.350 -0.000 0.000 0.284 326 E C -1.328 175.283 176.600 0.018 0.000 1.018 326 E CA -0.836 55.605 56.400 0.069 0.000 0.817 326 E CB 0.834 30.557 29.700 0.037 0.000 1.078 326 E HN 0.508 nan 8.360 nan 0.000 0.396 327 F N 4.257 124.193 119.950 -0.024 0.000 2.438 327 F HA 0.259 4.786 4.527 -0.000 0.000 0.360 327 F C 1.251 177.040 175.800 -0.020 0.000 1.118 327 F CA -0.306 57.680 58.000 -0.023 0.000 1.164 327 F CB 0.491 39.478 39.000 -0.021 0.000 1.131 327 F HN 0.422 nan 8.300 nan 0.000 0.527 328 R N 1.739 122.301 120.500 0.102 0.000 1.371 328 R HA 0.115 4.454 4.340 -0.000 0.000 0.100 328 R C 1.600 177.945 176.300 0.075 0.000 1.357 328 R CA 0.236 56.375 56.100 0.064 0.000 1.953 328 R CB -0.125 30.185 30.300 0.017 0.000 0.918 328 R HN 0.690 nan 8.270 nan 0.000 0.642 329 Q N 0.470 120.296 119.800 0.044 0.000 2.211 329 Q HA 0.056 4.396 4.340 -0.000 0.000 0.242 329 Q C 1.266 177.289 176.000 0.038 0.000 0.825 329 Q CA 0.541 56.372 55.803 0.046 0.000 0.951 329 Q CB 0.656 29.413 28.738 0.032 0.000 1.130 329 Q HN 0.389 nan 8.270 nan 0.000 0.496 330 S N 0.182 115.893 115.700 0.018 0.000 2.462 330 S HA -0.046 4.423 4.470 -0.000 0.000 0.243 330 S C 0.569 175.178 174.600 0.015 0.000 1.003 330 S CA 1.065 59.268 58.200 0.005 0.000 0.970 330 S CB -0.278 62.907 63.200 -0.024 0.000 0.762 330 S HN 0.283 nan 8.310 nan 0.000 0.510 331 T N 2.594 117.176 114.554 0.046 0.000 2.963 331 T HA 0.361 4.711 4.350 -0.000 0.000 0.328 331 T C -0.255 174.517 174.700 0.120 0.000 1.048 331 T CA -0.760 61.381 62.100 0.068 0.000 1.033 331 T CB 1.323 70.228 68.868 0.062 0.000 1.010 331 T HN 0.272 nan 8.240 nan 0.000 0.469 332 K N 0.000 120.446 120.400 0.077 0.000 2.780 332 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 332 K CA 0.000 56.327 56.287 0.067 0.000 0.838 332 K CB 0.000 32.544 32.500 0.073 0.000 1.064 332 K HN 0.000 nan 8.250 nan 0.000 0.543