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 3op4_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQFXNLEGKV ALVTGASRGI GKAIAELLAE RGAKVIGTAT SESGAQAISD DATA SEQUENCE YLGDNGKGXA LNVTNPESIE AVLKAITDEF GGVDILVNNA GITRDNLLXR DATA SEQUENCE XKEEEWSDIX ETNLTSIFRL SKAVLRGXXK KRQGRIINVG SVVGTXGNAG DATA SEQUENCE QANYAAAKAG VIGFTKSXAR EVASRGVTVN TVAPGFIETD XTKALNDEQR DATA SEQUENCE TATLAQVPAG RLGDPREIAS AVAFLASPEA AYITGETLHV NGGXYXI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.652 174.600 0.087 0.000 1.055 2 S CA 0.000 58.246 58.200 0.077 0.000 1.107 2 S CB 0.000 63.258 63.200 0.096 0.000 0.593 3 Q N -0.069 119.791 119.800 0.100 0.000 2.280 3 Q HA 0.376 4.715 4.340 -0.001 0.000 0.201 3 Q C -0.060 176.021 176.000 0.134 0.000 0.890 3 Q CA -0.104 55.752 55.803 0.089 0.000 0.947 3 Q CB -0.048 28.729 28.738 0.064 0.000 1.081 3 Q HN 0.590 nan 8.270 nan 0.000 0.502 7 L N 1.563 122.759 121.223 -0.044 0.000 2.910 7 L HA 0.297 4.636 4.340 -0.001 0.000 0.252 7 L C 0.421 177.273 176.870 -0.030 0.000 1.195 7 L CA -0.305 54.509 54.840 -0.043 0.000 1.003 7 L CB 0.125 42.155 42.059 -0.049 0.000 1.328 7 L HN 0.317 nan 8.230 nan 0.000 0.540 8 E N 1.390 121.578 120.200 -0.019 0.000 2.452 8 E HA 0.109 4.458 4.350 -0.001 0.000 0.261 8 E C 1.144 177.737 176.600 -0.011 0.000 0.987 8 E CA 1.006 57.399 56.400 -0.011 0.000 0.926 8 E CB 0.957 30.656 29.700 -0.001 0.000 0.934 8 E HN 0.390 nan 8.360 nan 0.000 0.452 9 G N 2.707 111.503 108.800 -0.008 0.000 2.176 9 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.253 9 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.253 9 G C 0.116 175.011 174.900 -0.009 0.000 0.979 9 G CA 0.073 45.171 45.100 -0.003 0.000 0.641 9 G HN 0.339 nan 8.290 nan 0.000 0.530 10 K N 0.462 120.848 120.400 -0.023 0.000 2.138 10 K HA 0.674 4.993 4.320 -0.001 0.000 0.263 10 K C -0.065 176.505 176.600 -0.050 0.000 0.965 10 K CA -0.704 55.564 56.287 -0.032 0.000 0.868 10 K CB 2.479 34.955 32.500 -0.040 0.000 1.083 10 K HN 0.112 nan 8.250 nan 0.000 0.443 11 V N 1.974 121.857 119.914 -0.051 0.000 2.370 11 V HA 0.446 4.565 4.120 -0.001 0.000 0.279 11 V C -0.103 175.939 176.094 -0.086 0.000 1.029 11 V CA -0.838 61.409 62.300 -0.088 0.000 0.870 11 V CB 1.180 32.971 31.823 -0.054 0.000 0.984 11 V HN 0.827 nan 8.190 nan 0.000 0.451 12 A N 5.622 128.374 122.820 -0.113 0.000 2.331 12 A HA 0.830 5.150 4.320 -0.001 0.000 0.320 12 A C -1.063 176.465 177.584 -0.093 0.000 1.138 12 A CA -0.549 51.437 52.037 -0.085 0.000 0.790 12 A CB 1.256 20.213 19.000 -0.071 0.000 1.206 12 A HN 0.776 nan 8.150 nan 0.000 0.470 13 L N 3.727 124.911 121.223 -0.065 0.000 2.287 13 L HA 0.675 5.014 4.340 -0.001 0.000 0.287 13 L C -1.049 175.796 176.870 -0.041 0.000 1.022 13 L CA -0.210 54.597 54.840 -0.056 0.000 0.814 13 L CB 1.501 43.536 42.059 -0.041 0.000 1.217 13 L HN 0.359 nan 8.230 nan 0.000 0.420 14 V N 4.100 123.994 119.914 -0.035 0.000 2.326 14 V HA 0.400 4.519 4.120 -0.001 0.000 0.281 14 V C 0.291 176.378 176.094 -0.012 0.000 1.015 14 V CA -0.438 61.852 62.300 -0.018 0.000 0.823 14 V CB 1.443 33.264 31.823 -0.004 0.000 1.009 14 V HN 0.880 nan 8.190 nan 0.000 0.436 15 T N 0.941 115.486 114.554 -0.015 0.000 2.884 15 T HA 0.516 4.865 4.350 -0.001 0.000 0.298 15 T C 0.894 175.591 174.700 -0.004 0.000 0.998 15 T CA 0.405 62.497 62.100 -0.014 0.000 1.124 15 T CB 1.217 70.071 68.868 -0.023 0.000 0.931 15 T HN 1.944 nan 8.240 nan 0.000 0.531 16 G N 1.631 110.432 108.800 0.002 0.000 2.385 16 G HA2 0.094 4.053 3.960 -0.001 0.000 0.294 16 G HA3 0.094 4.053 3.960 -0.001 0.000 0.294 16 G C 0.462 175.379 174.900 0.028 0.000 1.070 16 G CA -0.201 44.906 45.100 0.012 0.000 1.172 16 G HN 1.606 nan 8.290 nan 0.000 0.516 17 A N 0.069 122.917 122.820 0.048 0.000 2.500 17 A HA 0.612 4.931 4.320 -0.001 0.000 0.267 17 A C 2.106 179.787 177.584 0.162 0.000 1.290 17 A CA 1.287 53.384 52.037 0.100 0.000 0.928 17 A CB -0.102 18.967 19.000 0.114 0.000 1.066 17 A HN 1.641 nan 8.150 nan 0.000 0.516 18 S N 0.502 116.266 115.700 0.107 0.000 2.461 18 S HA 0.089 4.558 4.470 -0.001 0.000 0.228 18 S C 0.931 175.590 174.600 0.098 0.000 1.005 18 S CA 0.438 58.712 58.200 0.124 0.000 0.942 18 S CB -0.180 63.061 63.200 0.068 0.000 0.776 18 S HN 0.798 nan 8.310 nan 0.000 0.514 19 R N -1.407 119.124 120.500 0.052 0.000 2.741 19 R HA 0.579 4.918 4.340 -0.001 0.000 0.274 19 R C 0.532 176.833 176.300 0.001 0.000 1.029 19 R CA -0.636 55.473 56.100 0.014 0.000 0.880 19 R CB -0.257 30.051 30.300 0.014 0.000 1.264 19 R HN 0.456 nan 8.270 nan 0.000 0.465 20 G N 0.811 109.604 108.800 -0.012 0.000 2.564 20 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.273 20 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.273 20 G C 0.724 175.614 174.900 -0.015 0.000 1.242 20 G CA 0.389 45.483 45.100 -0.011 0.000 0.951 20 G HN 0.631 nan 8.290 nan 0.000 0.564 21 I N 1.590 122.155 120.570 -0.008 0.000 2.226 21 I HA -0.078 4.091 4.170 -0.001 0.000 0.245 21 I C 3.074 179.188 176.117 -0.006 0.000 1.100 21 I CA 2.015 63.310 61.300 -0.008 0.000 1.374 21 I CB -0.672 37.325 38.000 -0.006 0.000 1.057 21 I HN 0.665 nan 8.210 nan 0.000 0.413 22 G N 0.603 109.405 108.800 0.002 0.000 2.422 22 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.218 22 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.218 22 G C 1.689 176.606 174.900 0.029 0.000 1.146 22 G CA 0.860 45.969 45.100 0.015 0.000 0.769 22 G HN 0.328 nan 8.290 nan 0.000 0.547 23 K N 0.548 120.957 120.400 0.014 0.000 2.026 23 K HA 0.082 4.401 4.320 -0.001 0.000 0.208 23 K C 2.774 179.324 176.600 -0.083 0.000 1.048 23 K CA 1.286 57.560 56.287 -0.022 0.000 0.929 23 K CB -0.336 32.099 32.500 -0.107 0.000 0.713 23 K HN 0.180 nan 8.250 nan 0.000 0.439 24 A N 1.252 124.031 122.820 -0.068 0.000 1.933 24 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 24 A C 2.083 179.651 177.584 -0.026 0.000 1.175 24 A CA 1.499 53.500 52.037 -0.061 0.000 0.628 24 A CB -0.589 18.387 19.000 -0.041 0.000 0.814 24 A HN 0.365 nan 8.150 nan 0.000 0.444 25 I N -0.230 120.336 120.570 -0.007 0.000 2.127 25 I HA -0.313 3.856 4.170 -0.001 0.000 0.241 25 I C 3.011 179.139 176.117 0.018 0.000 1.075 25 I CA 1.212 62.515 61.300 0.005 0.000 1.334 25 I CB -0.392 37.610 38.000 0.004 0.000 1.040 25 I HN 0.358 nan 8.210 nan 0.000 0.405 26 A N 0.364 123.212 122.820 0.046 0.000 1.908 26 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 26 A C 2.215 179.860 177.584 0.101 0.000 1.181 26 A CA 1.897 53.988 52.037 0.090 0.000 0.627 26 A CB -0.665 18.450 19.000 0.192 0.000 0.818 26 A HN 0.476 nan 8.150 nan 0.000 0.445 27 E N -0.928 119.315 120.200 0.071 0.000 2.077 27 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 27 E C 1.942 178.557 176.600 0.024 0.000 0.989 27 E CA 1.168 57.594 56.400 0.043 0.000 0.800 27 E CB -0.225 29.430 29.700 -0.074 0.000 0.746 27 E HN 0.491 nan 8.360 nan 0.000 0.452 28 L N 0.968 122.196 121.223 0.008 0.000 2.056 28 L HA -0.121 4.218 4.340 -0.001 0.000 0.207 28 L C 2.023 178.897 176.870 0.006 0.000 1.078 28 L CA 1.411 56.255 54.840 0.007 0.000 0.749 28 L CB -0.272 41.790 42.059 0.005 0.000 0.901 28 L HN 0.115 nan 8.230 nan 0.000 0.433 29 L N -0.669 120.556 121.223 0.004 0.000 2.079 29 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 29 L C 2.644 179.508 176.870 -0.009 0.000 1.081 29 L CA 1.189 56.024 54.840 -0.009 0.000 0.752 29 L CB -1.023 41.026 42.059 -0.017 0.000 0.896 29 L HN 0.387 nan 8.230 nan 0.000 0.433 30 A N 0.011 122.835 122.820 0.006 0.000 1.902 30 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 30 A C 2.142 179.732 177.584 0.010 0.000 1.181 30 A CA 1.516 53.557 52.037 0.007 0.000 0.623 30 A CB -0.417 18.601 19.000 0.031 0.000 0.818 30 A HN 0.439 nan 8.150 nan 0.000 0.443 31 E N -0.626 119.583 120.200 0.016 0.000 2.118 31 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 31 E C 1.708 178.315 176.600 0.011 0.000 0.992 31 E CA 0.901 57.311 56.400 0.016 0.000 0.804 31 E CB -0.089 29.621 29.700 0.017 0.000 0.741 31 E HN 0.280 nan 8.360 nan 0.000 0.458 32 R N -0.766 119.735 120.500 0.002 0.000 2.310 32 R HA 0.083 4.422 4.340 -0.001 0.000 0.202 32 R C 1.272 177.565 176.300 -0.012 0.000 0.933 32 R CA 0.750 56.845 56.100 -0.007 0.000 1.054 32 R CB 0.480 30.766 30.300 -0.024 0.000 0.985 32 R HN 0.355 nan 8.270 nan 0.000 0.489 33 G N -0.577 108.218 108.800 -0.009 0.000 2.184 33 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.206 33 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.206 33 G C 0.313 175.199 174.900 -0.022 0.000 0.995 33 G CA -0.063 45.030 45.100 -0.011 0.000 0.651 33 G HN 0.554 nan 8.290 nan 0.000 0.511 34 A N -0.042 122.759 122.820 -0.033 0.000 2.425 34 A HA 0.634 4.953 4.320 -0.001 0.000 0.242 34 A C 0.545 178.086 177.584 -0.071 0.000 1.077 34 A CA 0.825 52.831 52.037 -0.051 0.000 0.781 34 A CB 0.466 19.433 19.000 -0.056 0.000 1.020 34 A HN 0.753 nan 8.150 nan 0.000 0.494 35 K N 1.631 121.968 120.400 -0.104 0.000 2.316 35 K HA 0.442 4.761 4.320 -0.001 0.000 0.289 35 K C -1.091 175.359 176.600 -0.250 0.000 1.070 35 K CA 0.163 56.337 56.287 -0.187 0.000 0.928 35 K CB 0.289 32.653 32.500 -0.226 0.000 1.039 35 K HN 0.331 nan 8.250 nan 0.000 0.480 36 V N 6.425 126.201 119.914 -0.230 0.000 2.459 36 V HA 0.456 4.575 4.120 -0.001 0.000 0.295 36 V C -0.351 175.597 176.094 -0.244 0.000 1.029 36 V CA -0.907 61.279 62.300 -0.189 0.000 0.874 36 V CB 1.375 33.142 31.823 -0.093 0.000 0.985 36 V HN 0.593 nan 8.190 nan 0.000 0.438 37 I N 4.180 124.621 120.570 -0.214 0.000 2.354 37 I HA 0.624 4.793 4.170 -0.001 0.000 0.286 37 I C 0.775 176.836 176.117 -0.095 0.000 1.007 37 I CA 0.322 61.523 61.300 -0.165 0.000 1.167 37 I CB 1.482 39.398 38.000 -0.139 0.000 1.320 37 I HN 0.684 nan 8.210 nan 0.000 0.458 38 G N 3.315 112.064 108.800 -0.086 0.000 2.410 38 G HA2 0.699 4.658 3.960 -0.001 0.000 0.330 38 G HA3 0.699 4.658 3.960 -0.001 0.000 0.330 38 G C -0.507 174.369 174.900 -0.040 0.000 1.142 38 G CA -0.440 44.633 45.100 -0.044 0.000 0.902 38 G HN 0.509 nan 8.290 nan 0.000 0.491 39 T N -1.901 112.644 114.554 -0.016 0.000 2.908 39 T HA 0.817 5.166 4.350 -0.001 0.000 0.290 39 T C -0.176 174.524 174.700 -0.000 0.000 1.034 39 T CA -0.282 61.811 62.100 -0.013 0.000 1.010 39 T CB 2.037 70.897 68.868 -0.013 0.000 1.068 39 T HN 1.372 nan 8.240 nan 0.000 0.481 40 A N 1.164 123.983 122.820 -0.002 0.000 2.485 40 A HA 0.755 5.074 4.320 -0.001 0.000 0.292 40 A C 1.161 178.745 177.584 0.000 0.000 1.147 40 A CA -0.253 51.787 52.037 0.005 0.000 0.750 40 A CB 1.031 20.038 19.000 0.011 0.000 1.331 40 A HN 1.235 nan 8.150 nan 0.000 0.419 41 T N -1.618 112.938 114.554 0.002 0.000 3.085 41 T HA 0.164 4.513 4.350 -0.001 0.000 0.263 41 T C 0.808 175.508 174.700 0.000 0.000 1.127 41 T CA 1.102 63.202 62.100 -0.001 0.000 1.103 41 T CB -0.609 68.258 68.868 -0.000 0.000 0.921 41 T HN 1.377 nan 8.240 nan 0.000 0.510 42 S N -0.127 115.574 115.700 0.002 0.000 2.607 42 S HA 0.507 4.976 4.470 -0.001 0.000 0.303 42 S C 0.616 175.216 174.600 0.000 0.000 1.086 42 S CA -0.947 57.255 58.200 0.002 0.000 0.995 42 S CB 2.128 65.331 63.200 0.005 0.000 1.084 42 S HN 0.020 nan 8.310 nan 0.000 0.507 43 E N 1.528 121.728 120.200 -0.001 0.000 2.150 43 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 43 E C 2.195 178.794 176.600 -0.002 0.000 0.985 43 E CA 1.526 57.925 56.400 -0.003 0.000 0.814 43 E CB -0.473 29.226 29.700 -0.003 0.000 0.752 43 E HN 0.828 nan 8.360 nan 0.000 0.466 44 S N 0.233 115.934 115.700 0.002 0.000 2.368 44 S HA -0.084 4.385 4.470 -0.001 0.000 0.224 44 S C 2.263 176.868 174.600 0.008 0.000 1.029 44 S CA 1.209 59.412 58.200 0.005 0.000 0.988 44 S CB -0.822 62.383 63.200 0.009 0.000 0.838 44 S HN 0.264 nan 8.310 nan 0.000 0.462 45 G N 1.575 110.381 108.800 0.011 0.000 2.418 45 G HA2 0.070 4.029 3.960 -0.001 0.000 0.217 45 G HA3 0.070 4.029 3.960 -0.001 0.000 0.217 45 G C 1.697 176.598 174.900 0.001 0.000 1.158 45 G CA 0.868 45.979 45.100 0.018 0.000 0.771 45 G HN 0.793 nan 8.290 nan 0.000 0.545 46 A N 0.190 123.004 122.820 -0.011 0.000 1.902 46 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 46 A C 2.317 179.873 177.584 -0.047 0.000 1.181 46 A CA 2.289 54.307 52.037 -0.030 0.000 0.623 46 A CB -0.442 18.546 19.000 -0.021 0.000 0.818 46 A HN 0.411 nan 8.150 nan 0.000 0.443 47 Q N -0.203 119.579 119.800 -0.029 0.000 2.119 47 Q HA 0.025 4.364 4.340 -0.001 0.000 0.201 47 Q C 2.019 177.994 176.000 -0.042 0.000 0.972 47 Q CA 1.929 57.712 55.803 -0.033 0.000 0.847 47 Q CB -0.624 28.105 28.738 -0.014 0.000 0.903 47 Q HN 0.554 nan 8.270 nan 0.000 0.433 48 A N 0.098 122.907 122.820 -0.017 0.000 1.940 48 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 48 A C 2.082 179.626 177.584 -0.066 0.000 1.176 48 A CA 1.512 53.558 52.037 0.015 0.000 0.631 48 A CB -0.707 18.336 19.000 0.071 0.000 0.814 48 A HN 0.476 nan 8.150 nan 0.000 0.446 49 I N -0.498 119.954 120.570 -0.196 0.000 2.202 49 I HA -0.213 3.956 4.170 -0.001 0.000 0.242 49 I C 2.704 178.461 176.117 -0.601 0.000 1.091 49 I CA 1.385 62.315 61.300 -0.617 0.000 1.368 49 I CB -0.375 37.416 38.000 -0.349 0.000 1.058 49 I HN 0.213 nan 8.210 nan 0.000 0.410 50 S N 0.579 116.112 115.700 -0.279 0.000 2.374 50 S HA -0.228 4.241 4.470 -0.001 0.000 0.227 50 S C 1.621 176.125 174.600 -0.160 0.000 1.037 50 S CA 1.707 59.797 58.200 -0.184 0.000 1.024 50 S CB -0.398 62.748 63.200 -0.088 0.000 0.861 50 S HN 0.439 nan 8.310 nan 0.000 0.456 51 D N 0.489 120.817 120.400 -0.119 0.000 2.117 51 D HA -0.098 4.541 4.640 -0.001 0.000 0.197 51 D C 1.848 178.153 176.300 0.009 0.000 0.987 51 D CA 1.258 55.237 54.000 -0.036 0.000 0.829 51 D CB -0.372 40.433 40.800 0.008 0.000 0.961 51 D HN 0.719 nan 8.370 nan 0.000 0.460 52 Y N -0.011 120.289 120.300 0.000 0.000 2.395 52 Y HA 0.180 4.728 4.550 -0.002 0.000 0.293 52 Y C 1.956 177.853 175.900 -0.004 0.000 1.123 52 Y CA 0.405 58.504 58.100 -0.002 0.000 1.227 52 Y CB -0.860 37.598 38.460 -0.003 0.000 1.012 52 Y HN -0.105 nan 8.280 nan 0.000 0.552 53 L N 0.297 121.431 121.223 -0.149 0.000 2.179 53 L HA 0.152 4.491 4.340 -0.001 0.000 0.208 53 L C 2.200 179.062 176.870 -0.014 0.000 1.096 53 L CA 0.744 55.550 54.840 -0.057 0.000 0.779 53 L CB -1.031 40.914 42.059 -0.190 0.000 0.922 53 L HN 0.593 nan 8.230 nan 0.000 0.443 54 G N 0.838 109.621 108.800 -0.028 0.000 2.651 54 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.315 54 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.315 54 G C 0.463 175.363 174.900 0.000 0.000 1.258 54 G CA 0.618 45.716 45.100 -0.003 0.000 1.002 54 G HN 0.315 nan 8.290 nan 0.000 0.551 55 D N 1.649 122.056 120.400 0.012 0.000 2.378 55 D HA 0.021 4.660 4.640 -0.001 0.000 0.227 55 D C 1.924 178.232 176.300 0.013 0.000 1.012 55 D CA 0.576 54.587 54.000 0.019 0.000 0.905 55 D CB -0.172 40.641 40.800 0.022 0.000 0.895 55 D HN 0.321 nan 8.370 nan 0.000 0.532 56 N N 0.038 118.737 118.700 -0.002 0.000 2.336 56 N HA 0.147 4.886 4.740 -0.001 0.000 0.189 56 N C 1.004 176.474 175.510 -0.068 0.000 1.113 56 N CA 0.290 53.327 53.050 -0.021 0.000 0.858 56 N CB 1.498 39.981 38.487 -0.006 0.000 0.970 56 N HN 0.188 nan 8.380 nan 0.000 0.471 57 G N -0.002 108.756 108.800 -0.071 0.000 2.360 57 G HA2 0.323 4.282 3.960 -0.001 0.000 0.276 57 G HA3 0.323 4.282 3.960 -0.001 0.000 0.276 57 G C -1.845 173.000 174.900 -0.092 0.000 1.256 57 G CA -0.641 44.372 45.100 -0.145 0.000 0.890 57 G HN 0.236 nan 8.290 nan 0.000 0.486 58 K N -1.421 118.906 120.400 -0.123 0.000 2.575 58 K HA 0.738 5.057 4.320 -0.001 0.000 0.279 58 K C -0.040 176.500 176.600 -0.100 0.000 0.969 58 K CA -0.402 55.845 56.287 -0.067 0.000 0.868 58 K CB 1.419 33.955 32.500 0.059 0.000 1.457 58 K HN 1.351 nan 8.250 nan 0.000 0.426 62 L N 2.047 123.265 121.223 -0.008 0.000 2.493 62 L HA 0.715 5.054 4.340 -0.001 0.000 0.265 62 L C -1.369 175.495 176.870 -0.011 0.000 0.954 62 L CA -0.291 54.542 54.840 -0.011 0.000 0.844 62 L CB 2.117 44.168 42.059 -0.014 0.000 1.302 62 L HN 0.728 nan 8.230 nan 0.000 0.405 63 N N 3.264 121.956 118.700 -0.013 0.000 2.476 63 N HA 0.239 4.978 4.740 -0.001 0.000 0.257 63 N C 0.724 176.223 175.510 -0.019 0.000 0.970 63 N CA -0.134 52.908 53.050 -0.014 0.000 0.938 63 N CB 1.913 40.394 38.487 -0.010 0.000 1.144 63 N HN 0.620 nan 8.380 nan 0.000 0.500 64 V N 1.598 121.497 119.914 -0.024 0.000 3.444 64 V HA -0.026 4.093 4.120 -0.001 0.000 0.271 64 V C 1.581 177.656 176.094 -0.032 0.000 1.188 64 V CA 1.746 64.027 62.300 -0.033 0.000 1.168 64 V CB -1.326 30.473 31.823 -0.040 0.000 0.810 64 V HN 0.737 nan 8.190 nan 0.000 0.500 65 T N -2.911 111.629 114.554 -0.024 0.000 3.107 65 T HA 0.134 4.483 4.350 -0.001 0.000 0.249 65 T C 0.765 175.458 174.700 -0.012 0.000 1.096 65 T CA 0.327 62.416 62.100 -0.018 0.000 1.012 65 T CB -0.470 68.389 68.868 -0.016 0.000 0.977 65 T HN 0.486 nan 8.240 nan 0.000 0.527 66 N N 1.965 120.657 118.700 -0.014 0.000 2.558 66 N HA 0.350 5.089 4.740 -0.001 0.000 0.242 66 N C -2.387 173.115 175.510 -0.014 0.000 0.979 66 N CA -2.450 50.594 53.050 -0.010 0.000 0.931 66 N CB 2.112 40.594 38.487 -0.009 0.000 1.122 66 N HN -0.071 nan 8.380 nan 0.000 0.508 67 P HA -0.090 nan 4.420 nan 0.000 0.218 67 P C 0.626 177.916 177.300 -0.018 0.000 1.148 67 P CA 1.228 64.317 63.100 -0.018 0.000 0.822 67 P CB 0.531 32.226 31.700 -0.009 0.000 0.784 68 E N -0.783 119.411 120.200 -0.011 0.000 2.106 68 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 68 E C 2.144 178.737 176.600 -0.012 0.000 0.984 68 E CA 1.134 57.528 56.400 -0.010 0.000 0.806 68 E CB -0.473 29.223 29.700 -0.007 0.000 0.750 68 E HN 0.167 nan 8.360 nan 0.000 0.458 69 S N 0.622 116.314 115.700 -0.013 0.000 2.355 69 S HA -0.132 4.337 4.470 -0.001 0.000 0.222 69 S C 2.004 176.594 174.600 -0.017 0.000 1.031 69 S CA 0.784 58.977 58.200 -0.013 0.000 0.993 69 S CB -0.175 63.018 63.200 -0.012 0.000 0.859 69 S HN 0.164 nan 8.310 nan 0.000 0.453 70 I N 1.381 121.937 120.570 -0.024 0.000 2.163 70 I HA -0.210 3.960 4.170 -0.001 0.000 0.243 70 I C 2.697 178.797 176.117 -0.028 0.000 1.085 70 I CA 1.912 63.193 61.300 -0.031 0.000 1.347 70 I CB -0.448 37.524 38.000 -0.047 0.000 1.044 70 I HN 0.478 nan 8.210 nan 0.000 0.408 71 E N 1.089 121.273 120.200 -0.026 0.000 2.077 71 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 71 E C 2.263 178.854 176.600 -0.015 0.000 0.989 71 E CA 1.373 57.760 56.400 -0.022 0.000 0.800 71 E CB -0.032 29.656 29.700 -0.020 0.000 0.746 71 E HN 0.500 nan 8.360 nan 0.000 0.452 72 A N 0.415 123.228 122.820 -0.012 0.000 1.898 72 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 72 A C 2.397 179.979 177.584 -0.003 0.000 1.181 72 A CA 1.282 53.314 52.037 -0.008 0.000 0.620 72 A CB -0.603 18.393 19.000 -0.007 0.000 0.819 72 A HN 0.223 nan 8.150 nan 0.000 0.442 73 V N 0.130 120.042 119.914 -0.003 0.000 2.295 73 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 73 V C 2.569 178.670 176.094 0.012 0.000 1.049 73 V CA 1.976 64.279 62.300 0.005 0.000 1.024 73 V CB -0.705 31.117 31.823 -0.001 0.000 0.648 73 V HN 0.566 nan 8.190 nan 0.000 0.447 74 L N -0.219 121.005 121.223 0.002 0.000 2.093 74 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 74 L C 2.582 179.459 176.870 0.011 0.000 1.085 74 L CA 1.787 56.630 54.840 0.005 0.000 0.755 74 L CB -0.576 41.477 42.059 -0.011 0.000 0.904 74 L HN 0.332 nan 8.230 nan 0.000 0.435 75 K N 0.543 120.944 120.400 0.003 0.000 2.057 75 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 75 K C 2.150 178.752 176.600 0.003 0.000 1.049 75 K CA 1.340 57.626 56.287 -0.000 0.000 0.931 75 K CB -0.079 32.416 32.500 -0.007 0.000 0.714 75 K HN 0.247 nan 8.250 nan 0.000 0.440 76 A N 1.439 124.265 122.820 0.009 0.000 1.908 76 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 76 A C 2.093 179.702 177.584 0.040 0.000 1.181 76 A CA 1.600 53.643 52.037 0.010 0.000 0.627 76 A CB -0.572 18.440 19.000 0.021 0.000 0.818 76 A HN 0.368 nan 8.150 nan 0.000 0.445 77 I N -0.760 119.869 120.570 0.097 0.000 2.252 77 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 77 I C 2.595 178.805 176.117 0.156 0.000 1.102 77 I CA 1.681 63.107 61.300 0.209 0.000 1.385 77 I CB -0.586 37.506 38.000 0.152 0.000 1.064 77 I HN 0.247 nan 8.210 nan 0.000 0.414 78 T N 0.064 114.660 114.554 0.069 0.000 2.708 78 T HA -0.175 4.174 4.350 -0.001 0.000 0.266 78 T C 1.534 176.236 174.700 0.002 0.000 1.037 78 T CA 1.547 63.670 62.100 0.039 0.000 1.146 78 T CB -0.294 68.584 68.868 0.016 0.000 0.865 78 T HN 0.284 nan 8.240 nan 0.000 0.435 79 D N 0.588 120.973 120.400 -0.026 0.000 2.149 79 D HA -0.085 4.554 4.640 -0.001 0.000 0.198 79 D C 2.120 178.344 176.300 -0.127 0.000 0.990 79 D CA 1.127 55.089 54.000 -0.063 0.000 0.839 79 D CB -0.133 40.629 40.800 -0.063 0.000 0.948 79 D HN 0.543 nan 8.370 nan 0.000 0.460 80 E N -1.289 118.779 120.200 -0.221 0.000 2.099 80 E HA -0.025 4.324 4.350 -0.001 0.000 0.191 80 E C 1.179 177.498 176.600 -0.468 0.000 0.962 80 E CA 0.343 56.459 56.400 -0.474 0.000 0.826 80 E CB 0.151 29.324 29.700 -0.878 0.000 0.788 80 E HN 0.145 nan 8.360 nan 0.000 0.461 81 F N -0.975 118.966 119.950 -0.016 0.000 2.704 81 F HA 0.396 4.923 4.527 -0.002 0.000 0.304 81 F C 1.364 177.155 175.800 -0.014 0.000 1.094 81 F CA 0.453 58.443 58.000 -0.015 0.000 1.275 81 F CB 1.416 40.405 39.000 -0.017 0.000 1.073 81 F HN 0.210 nan 8.300 nan 0.000 0.586 82 G N 0.165 109.035 108.800 0.117 0.000 2.141 82 G HA2 0.142 4.101 3.960 -0.001 0.000 0.242 82 G HA3 0.142 4.101 3.960 -0.001 0.000 0.242 82 G C 0.623 175.562 174.900 0.066 0.000 0.982 82 G CA 0.042 45.183 45.100 0.068 0.000 0.662 82 G HN 1.151 nan 8.290 nan 0.000 0.527 83 G N -2.436 106.419 108.800 0.090 0.000 2.690 83 G HA2 0.246 4.205 3.960 -0.001 0.000 0.686 83 G HA3 0.246 4.205 3.960 -0.001 0.000 0.686 83 G C -0.253 174.666 174.900 0.033 0.000 1.277 83 G CA -0.085 45.046 45.100 0.053 0.000 0.799 83 G HN 1.518 nan 8.290 nan 0.000 0.613 84 V N 1.796 121.718 119.914 0.013 0.000 2.461 84 V HA 0.305 4.424 4.120 -0.001 0.000 0.275 84 V C 0.754 176.841 176.094 -0.012 0.000 1.047 84 V CA 0.358 62.654 62.300 -0.006 0.000 0.955 84 V CB 1.560 33.375 31.823 -0.013 0.000 0.988 84 V HN 0.779 nan 8.190 nan 0.000 0.471 85 D N 3.670 124.057 120.400 -0.021 0.000 2.338 85 D HA 0.233 4.872 4.640 -0.001 0.000 0.208 85 D C 0.325 176.606 176.300 -0.031 0.000 0.997 85 D CA 1.003 54.988 54.000 -0.024 0.000 0.880 85 D CB 1.002 41.787 40.800 -0.025 0.000 0.980 85 D HN 0.425 nan 8.370 nan 0.000 0.509 86 I N 1.665 122.213 120.570 -0.037 0.000 2.500 86 I HA 0.170 4.339 4.170 -0.001 0.000 0.286 86 I C -1.281 174.814 176.117 -0.037 0.000 1.063 86 I CA -0.858 60.417 61.300 -0.040 0.000 1.062 86 I CB 2.641 40.612 38.000 -0.048 0.000 1.223 86 I HN -0.226 nan 8.210 nan 0.000 0.435 87 L N 8.642 129.847 121.223 -0.030 0.000 2.287 87 L HA 0.608 4.947 4.340 -0.001 0.000 0.287 87 L C -0.885 175.970 176.870 -0.025 0.000 1.022 87 L CA -0.327 54.497 54.840 -0.026 0.000 0.814 87 L CB 1.580 43.627 42.059 -0.019 0.000 1.217 87 L HN 0.318 nan 8.230 nan 0.000 0.420 88 V N 5.324 125.222 119.914 -0.026 0.000 2.313 88 V HA 0.409 4.528 4.120 -0.001 0.000 0.278 88 V C -0.106 175.973 176.094 -0.024 0.000 1.017 88 V CA -0.688 61.598 62.300 -0.023 0.000 0.823 88 V CB 0.941 32.752 31.823 -0.021 0.000 1.010 88 V HN 0.702 nan 8.190 nan 0.000 0.443 89 N N 3.980 122.665 118.700 -0.026 0.000 2.663 89 N HA 0.095 4.834 4.740 -0.001 0.000 0.250 89 N C 0.817 176.306 175.510 -0.036 0.000 1.129 89 N CA 0.129 53.158 53.050 -0.034 0.000 0.995 89 N CB 0.735 39.197 38.487 -0.041 0.000 1.324 89 N HN 0.774 nan 8.380 nan 0.000 0.512 90 N N 1.290 119.973 118.700 -0.029 0.000 2.482 90 N HA 0.046 4.785 4.740 -0.001 0.000 0.179 90 N C 0.248 175.745 175.510 -0.021 0.000 1.039 90 N CA -0.137 52.899 53.050 -0.023 0.000 0.884 90 N CB 0.234 38.714 38.487 -0.012 0.000 1.113 90 N HN 0.360 nan 8.380 nan 0.000 0.440 91 A N -0.076 122.731 122.820 -0.021 0.000 2.580 91 A HA 0.475 4.794 4.320 -0.001 0.000 0.244 91 A C 0.569 178.140 177.584 -0.022 0.000 1.045 91 A CA 0.824 52.850 52.037 -0.018 0.000 0.761 91 A CB -0.742 18.245 19.000 -0.021 0.000 0.962 91 A HN 0.499 nan 8.150 nan 0.000 0.512 92 G N 0.816 109.613 108.800 -0.005 0.000 2.547 92 G HA2 0.597 4.556 3.960 -0.001 0.000 0.291 92 G HA3 0.597 4.556 3.960 -0.001 0.000 0.291 92 G C -0.827 174.096 174.900 0.038 0.000 1.471 92 G CA -0.108 44.997 45.100 0.008 0.000 0.798 92 G HN 1.546 nan 8.290 nan 0.000 0.504 93 I N -2.144 118.463 120.570 0.062 0.000 3.264 93 I HA 0.942 5.111 4.170 -0.001 0.000 0.315 93 I C -0.138 176.030 176.117 0.086 0.000 1.154 93 I CA -1.163 60.167 61.300 0.049 0.000 0.962 93 I CB 2.334 40.343 38.000 0.016 0.000 1.265 93 I HN 0.700 nan 8.210 nan 0.000 0.463 94 T N -0.097 114.448 114.554 -0.014 0.000 2.908 94 T HA 0.658 5.007 4.350 -0.001 0.000 0.290 94 T C -0.247 174.431 174.700 -0.037 0.000 1.034 94 T CA -0.871 61.182 62.100 -0.077 0.000 1.010 94 T CB 1.930 70.650 68.868 -0.246 0.000 1.068 94 T HN 0.688 nan 8.240 nan 0.000 0.481 95 R N 2.071 122.557 120.500 -0.023 0.000 2.655 95 R HA 0.271 4.611 4.340 -0.001 0.000 0.261 95 R C -1.404 174.900 176.300 0.007 0.000 1.624 95 R CA -0.590 55.509 56.100 -0.002 0.000 1.655 95 R CB 0.371 30.680 30.300 0.015 0.000 1.356 95 R HN 0.707 nan 8.270 nan 0.000 0.684 96 D N 1.297 121.687 120.400 -0.017 0.000 2.382 96 D HA 0.262 4.901 4.640 -0.001 0.000 0.245 96 D C 0.096 176.407 176.300 0.018 0.000 1.120 96 D CA 0.603 54.599 54.000 -0.008 0.000 0.890 96 D CB 0.868 41.649 40.800 -0.032 0.000 1.201 96 D HN 0.078 nan 8.370 nan 0.000 0.433 97 N N 0.555 119.276 118.700 0.036 0.000 3.049 97 N HA 0.170 4.909 4.740 -0.001 0.000 0.244 97 N C -0.862 174.677 175.510 0.047 0.000 1.203 97 N CA -0.572 52.501 53.050 0.038 0.000 0.945 97 N CB 1.322 39.836 38.487 0.045 0.000 1.616 97 N HN 0.182 nan 8.380 nan 0.000 0.505 98 L N 1.512 122.757 121.223 0.037 0.000 2.506 98 L HA 0.033 4.372 4.340 -0.001 0.000 0.281 98 L C 1.173 178.069 176.870 0.043 0.000 1.228 98 L CA -0.293 54.569 54.840 0.037 0.000 0.850 98 L CB 0.086 42.160 42.059 0.026 0.000 1.110 98 L HN 0.497 nan 8.230 nan 0.000 0.496 104 E N 1.504 121.751 120.200 0.077 0.000 2.097 104 E HA -0.265 4.084 4.350 -0.001 0.000 0.196 104 E C 1.393 178.084 176.600 0.150 0.000 1.000 104 E CA 1.770 58.233 56.400 0.104 0.000 0.804 104 E CB 0.273 30.008 29.700 0.058 0.000 0.740 104 E HN 0.661 nan 8.360 nan 0.000 0.454 105 E N 0.769 121.030 120.200 0.102 0.000 2.152 105 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 105 E C 1.663 178.318 176.600 0.091 0.000 0.983 105 E CA 0.700 57.152 56.400 0.087 0.000 0.818 105 E CB 0.117 29.849 29.700 0.054 0.000 0.758 105 E HN 0.278 nan 8.360 nan 0.000 0.467 106 E N 0.225 120.489 120.200 0.106 0.000 2.106 106 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 106 E C 1.718 178.390 176.600 0.121 0.000 0.984 106 E CA 0.973 57.431 56.400 0.096 0.000 0.806 106 E CB -0.325 29.433 29.700 0.096 0.000 0.750 106 E HN 0.486 nan 8.360 nan 0.000 0.458 107 W N 1.825 123.134 121.300 0.014 0.000 2.378 107 W HA -0.199 4.460 4.660 -0.003 0.000 0.313 107 W C 2.424 178.950 176.519 0.010 0.000 1.197 107 W CA 2.153 59.507 57.345 0.014 0.000 1.304 107 W CB -0.344 29.122 29.460 0.009 0.000 1.148 107 W HN 0.112 nan 8.180 nan 0.000 0.494 108 S N -0.051 115.741 115.700 0.154 0.000 2.383 108 S HA -0.242 4.227 4.470 -0.001 0.000 0.227 108 S C 1.486 176.058 174.600 -0.048 0.000 1.026 108 S CA 1.670 59.898 58.200 0.047 0.000 0.981 108 S CB -0.807 62.462 63.200 0.116 0.000 0.818 108 S HN 0.198 nan 8.310 nan 0.000 0.472 109 D N 1.252 121.636 120.400 -0.027 0.000 2.144 109 D HA 0.008 4.647 4.640 -0.001 0.000 0.199 109 D C 0.891 177.142 176.300 -0.081 0.000 0.984 109 D CA 0.540 54.519 54.000 -0.036 0.000 0.834 109 D CB -0.213 40.581 40.800 -0.011 0.000 0.955 109 D HN 0.296 nan 8.370 nan 0.000 0.465 113 T N 0.755 115.263 114.554 -0.076 0.000 2.937 113 T HA 0.050 4.400 4.350 -0.001 0.000 0.260 113 T C 1.210 175.861 174.700 -0.081 0.000 1.051 113 T CA 1.174 63.237 62.100 -0.063 0.000 1.141 113 T CB -0.104 68.737 68.868 -0.044 0.000 0.879 113 T HN 0.011 nan 8.240 nan 0.000 0.459 114 N N -0.148 118.484 118.700 -0.112 0.000 2.294 114 N HA 0.272 5.011 4.740 -0.001 0.000 0.186 114 N C 1.019 176.431 175.510 -0.164 0.000 1.107 114 N CA 0.100 53.068 53.050 -0.137 0.000 0.884 114 N CB 0.510 38.895 38.487 -0.170 0.000 1.030 114 N HN 0.189 nan 8.380 nan 0.000 0.482 115 L N -0.847 120.278 121.223 -0.164 0.000 2.691 115 L HA 0.289 4.628 4.340 -0.001 0.000 0.185 115 L C 1.601 178.369 176.870 -0.169 0.000 1.081 115 L CA 1.203 55.936 54.840 -0.178 0.000 0.865 115 L CB -0.663 41.288 42.059 -0.180 0.000 1.370 115 L HN -0.146 nan 8.230 nan 0.000 0.488 116 T N 0.177 114.663 114.554 -0.114 0.000 2.803 116 T HA -0.157 4.192 4.350 -0.001 0.000 0.269 116 T C 1.960 176.649 174.700 -0.019 0.000 1.052 116 T CA 1.682 63.762 62.100 -0.033 0.000 1.136 116 T CB -0.470 68.397 68.868 -0.003 0.000 0.864 116 T HN 0.631 nan 8.240 nan 0.000 0.467 117 S N 1.624 117.280 115.700 -0.072 0.000 2.383 117 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 117 S C 2.040 176.562 174.600 -0.131 0.000 1.030 117 S CA 0.944 59.093 58.200 -0.085 0.000 1.002 117 S CB -0.779 62.374 63.200 -0.079 0.000 0.829 117 S HN 0.523 nan 8.310 nan 0.000 0.467 118 I N 0.505 120.965 120.570 -0.184 0.000 2.252 118 I HA -0.066 4.103 4.170 -0.001 0.000 0.245 118 I C 2.397 178.281 176.117 -0.388 0.000 1.102 118 I CA 1.523 62.671 61.300 -0.254 0.000 1.385 118 I CB -0.437 37.400 38.000 -0.271 0.000 1.064 118 I HN 0.317 nan 8.210 nan 0.000 0.414 119 F N 2.266 121.823 119.950 -0.656 0.000 2.075 119 F HA -0.210 4.316 4.527 -0.003 0.000 0.297 119 F C 2.630 178.332 175.800 -0.163 0.000 1.113 119 F CA 1.624 59.285 58.000 -0.565 0.000 1.218 119 F CB -0.453 38.306 39.000 -0.401 0.000 0.984 119 F HN -0.167 nan 8.300 nan 0.000 0.472 120 R N 0.293 120.493 120.500 -0.500 0.000 2.073 120 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 120 R C 2.373 178.476 176.300 -0.328 0.000 1.134 120 R CA 1.918 57.694 56.100 -0.540 0.000 0.952 120 R CB -0.797 29.358 30.300 -0.242 0.000 0.850 120 R HN 0.368 nan 8.270 nan 0.000 0.433 121 L N 0.147 121.250 121.223 -0.202 0.000 2.056 121 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 121 L C 2.441 179.255 176.870 -0.094 0.000 1.078 121 L CA 1.231 55.998 54.840 -0.123 0.000 0.749 121 L CB -0.261 41.746 42.059 -0.086 0.000 0.901 121 L HN 0.142 nan 8.230 nan 0.000 0.433 122 S N -0.496 115.164 115.700 -0.067 0.000 2.368 122 S HA -0.236 4.233 4.470 -0.001 0.000 0.225 122 S C 1.947 176.550 174.600 0.005 0.000 1.030 122 S CA 1.393 59.613 58.200 0.033 0.000 0.999 122 S CB -0.202 63.134 63.200 0.227 0.000 0.844 122 S HN 0.308 nan 8.310 nan 0.000 0.459 123 K N 1.419 121.773 120.400 -0.075 0.000 2.063 123 K HA -0.080 4.239 4.320 -0.001 0.000 0.208 123 K C 2.119 178.663 176.600 -0.092 0.000 1.048 123 K CA 1.279 57.504 56.287 -0.102 0.000 0.928 123 K CB -0.326 32.004 32.500 -0.283 0.000 0.713 123 K HN 0.316 nan 8.250 nan 0.000 0.442 124 A N 0.599 123.348 122.820 -0.119 0.000 2.014 124 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 124 A C 1.980 179.535 177.584 -0.049 0.000 1.163 124 A CA 1.449 53.436 52.037 -0.084 0.000 0.652 124 A CB -0.303 18.642 19.000 -0.093 0.000 0.808 124 A HN 0.310 nan 8.150 nan 0.000 0.449 125 V N -3.364 116.526 119.914 -0.039 0.000 3.650 125 V HA 0.131 4.250 4.120 -0.001 0.000 0.271 125 V C 1.911 177.995 176.094 -0.016 0.000 1.281 125 V CA 0.900 63.187 62.300 -0.023 0.000 1.120 125 V CB -0.331 31.481 31.823 -0.020 0.000 0.856 125 V HN 0.248 nan 8.190 nan 0.000 0.443 126 L N 1.256 122.470 121.223 -0.014 0.000 2.093 126 L HA 0.066 4.405 4.340 -0.001 0.000 0.208 126 L C 2.637 179.502 176.870 -0.009 0.000 1.085 126 L CA 2.286 57.121 54.840 -0.008 0.000 0.755 126 L CB -0.836 41.222 42.059 -0.002 0.000 0.904 126 L HN 0.380 nan 8.230 nan 0.000 0.435 127 R N -0.288 120.206 120.500 -0.010 0.000 2.083 127 R HA -0.053 4.286 4.340 -0.001 0.000 0.237 127 R C 1.279 177.575 176.300 -0.007 0.000 1.137 127 R CA 0.975 57.070 56.100 -0.008 0.000 0.951 127 R CB -0.792 29.503 30.300 -0.008 0.000 0.851 127 R HN 0.506 nan 8.270 nan 0.000 0.434 132 K N 1.319 121.716 120.400 -0.004 0.000 2.459 132 K HA 0.169 4.488 4.320 -0.001 0.000 0.193 132 K C -0.122 176.475 176.600 -0.006 0.000 1.030 132 K CA 0.165 56.449 56.287 -0.004 0.000 1.026 132 K CB 0.311 32.808 32.500 -0.005 0.000 0.809 132 K HN 0.092 nan 8.250 nan 0.000 0.504 133 R N 0.999 121.495 120.500 -0.006 0.000 3.641 133 R HA -0.176 4.163 4.340 -0.001 0.000 0.286 133 R C -0.509 175.785 176.300 -0.009 0.000 1.153 133 R CA 0.738 56.834 56.100 -0.007 0.000 0.775 133 R CB -2.191 28.107 30.300 -0.004 0.000 1.215 133 R HN 0.371 nan 8.270 nan 0.000 0.474 134 Q N -0.608 119.185 119.800 -0.012 0.000 2.378 134 Q HA 0.572 4.911 4.340 -0.001 0.000 0.262 134 Q C -0.758 175.230 176.000 -0.020 0.000 0.978 134 Q CA 0.376 56.169 55.803 -0.016 0.000 0.918 134 Q CB 2.567 31.295 28.738 -0.016 0.000 1.415 134 Q HN 0.369 nan 8.270 nan 0.000 0.409 135 G N 2.367 111.152 108.800 -0.026 0.000 2.576 135 G HA2 0.663 4.623 3.960 -0.001 0.000 0.290 135 G HA3 0.663 4.623 3.960 -0.001 0.000 0.290 135 G C -1.668 173.210 174.900 -0.037 0.000 1.442 135 G CA -0.616 44.467 45.100 -0.029 0.000 0.792 135 G HN 0.299 nan 8.290 nan 0.000 0.491 136 R N -0.016 120.461 120.500 -0.039 0.000 2.538 136 R HA 0.525 4.864 4.340 -0.001 0.000 0.292 136 R C -1.164 175.116 176.300 -0.033 0.000 1.008 136 R CA -0.662 55.411 56.100 -0.046 0.000 0.896 136 R CB 1.971 32.235 30.300 -0.060 0.000 1.187 136 R HN 0.506 nan 8.270 nan 0.000 0.440 137 I N 4.403 124.957 120.570 -0.026 0.000 2.436 137 I HA 0.465 4.634 4.170 -0.001 0.000 0.289 137 I C -0.322 175.787 176.117 -0.013 0.000 1.010 137 I CA -0.810 60.484 61.300 -0.010 0.000 1.098 137 I CB 1.794 39.805 38.000 0.017 0.000 1.266 137 I HN 0.397 nan 8.210 nan 0.000 0.434 138 I N 6.258 126.819 120.570 -0.016 0.000 2.439 138 I HA 0.303 4.472 4.170 -0.001 0.000 0.285 138 I C -0.498 175.611 176.117 -0.014 0.000 1.021 138 I CA -0.449 60.840 61.300 -0.019 0.000 1.091 138 I CB 1.300 39.284 38.000 -0.028 0.000 1.242 138 I HN 0.464 nan 8.210 nan 0.000 0.439 139 N N 5.431 124.125 118.700 -0.011 0.000 2.479 139 N HA 0.353 5.092 4.740 -0.001 0.000 0.285 139 N C -0.645 174.843 175.510 -0.036 0.000 1.075 139 N CA -0.469 52.570 53.050 -0.019 0.000 0.967 139 N CB 2.511 40.997 38.487 -0.002 0.000 1.137 139 N HN 0.173 nan 8.380 nan 0.000 0.472 140 V N 1.789 121.676 119.914 -0.044 0.000 2.353 140 V HA 0.362 4.481 4.120 -0.001 0.000 0.264 140 V C 1.266 177.313 176.094 -0.077 0.000 1.049 140 V CA -0.390 61.880 62.300 -0.051 0.000 0.896 140 V CB 0.468 32.269 31.823 -0.038 0.000 1.025 140 V HN 0.767 nan 8.190 nan 0.000 0.475 141 G N 3.371 112.119 108.800 -0.087 0.000 2.783 141 G HA2 0.578 4.537 3.960 -0.001 0.000 0.182 141 G HA3 0.578 4.537 3.960 -0.001 0.000 0.182 141 G C -0.182 174.646 174.900 -0.119 0.000 1.516 141 G CA -0.048 44.981 45.100 -0.119 0.000 1.079 141 G HN 0.785 nan 8.290 nan 0.000 0.573 142 S N -3.055 112.579 115.700 -0.110 0.000 2.543 142 S HA 0.212 4.681 4.470 -0.001 0.000 0.274 142 S C 0.623 175.211 174.600 -0.020 0.000 1.149 142 S CA 0.121 58.279 58.200 -0.069 0.000 0.866 142 S CB 1.397 64.557 63.200 -0.067 0.000 1.111 142 S HN 1.005 nan 8.310 nan 0.000 0.457 143 V N 4.666 124.588 119.914 0.014 0.000 2.439 143 V HA -0.133 3.986 4.120 -0.001 0.000 0.253 143 V C 1.959 178.030 176.094 -0.038 0.000 1.074 143 V CA 2.886 65.213 62.300 0.045 0.000 1.076 143 V CB -0.482 31.376 31.823 0.058 0.000 0.664 143 V HN 0.762 nan 8.190 nan 0.000 0.461 144 V N 0.635 120.537 119.914 -0.020 0.000 2.490 144 V HA -0.144 3.975 4.120 -0.001 0.000 0.250 144 V C 2.642 178.721 176.094 -0.025 0.000 1.061 144 V CA 1.893 64.198 62.300 0.009 0.000 1.064 144 V CB -1.335 30.582 31.823 0.158 0.000 0.670 144 V HN 0.669 nan 8.190 nan 0.000 0.461 145 G N -0.684 108.084 108.800 -0.053 0.000 2.448 145 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.219 145 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.219 145 G C 0.924 175.813 174.900 -0.018 0.000 1.127 145 G CA 1.166 46.231 45.100 -0.057 0.000 0.766 145 G HN 0.514 nan 8.290 nan 0.000 0.552 149 N N -0.771 117.957 118.700 0.047 0.000 2.493 149 N HA 0.617 5.357 4.740 -0.001 0.000 0.279 149 N C -0.007 175.540 175.510 0.062 0.000 1.082 149 N CA 0.267 53.355 53.050 0.062 0.000 0.963 149 N CB 2.033 40.579 38.487 0.098 0.000 1.627 149 N HN 1.112 nan 8.380 nan 0.000 0.499 150 A N 1.429 124.278 122.820 0.050 0.000 2.565 150 A HA 0.468 4.787 4.320 -0.001 0.000 0.237 150 A C 1.489 179.100 177.584 0.045 0.000 1.053 150 A CA 1.106 53.169 52.037 0.044 0.000 0.755 150 A CB -0.734 18.286 19.000 0.033 0.000 0.980 150 A HN 1.646 nan 8.150 nan 0.000 0.506 151 G N 1.014 109.842 108.800 0.047 0.000 2.179 151 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 151 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 151 G C 0.290 175.219 174.900 0.048 0.000 0.977 151 G CA 0.703 45.829 45.100 0.042 0.000 0.641 151 G HN 0.962 nan 8.290 nan 0.000 0.533 152 Q N -0.750 119.092 119.800 0.069 0.000 2.144 152 Q HA 0.618 4.958 4.340 -0.001 0.000 0.305 152 Q C 1.824 177.908 176.000 0.139 0.000 0.876 152 Q CA 0.299 56.156 55.803 0.090 0.000 1.130 152 Q CB 0.998 29.780 28.738 0.073 0.000 1.267 152 Q HN 0.566 nan 8.270 nan 0.000 0.433 153 A N 1.590 124.497 122.820 0.145 0.000 1.972 153 A HA -0.247 4.072 4.320 -0.001 0.000 0.219 153 A C 1.887 179.605 177.584 0.224 0.000 1.169 153 A CA 2.040 54.188 52.037 0.184 0.000 0.635 153 A CB -0.303 18.816 19.000 0.198 0.000 0.810 153 A HN 0.547 nan 8.150 nan 0.000 0.446 154 N N -0.939 117.882 118.700 0.201 0.000 2.080 154 N HA -0.227 4.513 4.740 -0.001 0.000 0.189 154 N C 1.674 177.112 175.510 -0.120 0.000 1.036 154 N CA 1.927 54.938 53.050 -0.065 0.000 0.846 154 N CB -1.067 37.378 38.487 -0.070 0.000 1.015 154 N HN 0.514 nan 8.380 nan 0.000 0.423 155 Y N 1.197 121.425 120.300 -0.121 0.000 2.128 155 Y HA -0.105 4.444 4.550 -0.000 0.000 0.284 155 Y C 2.635 178.477 175.900 -0.096 0.000 1.154 155 Y CA 2.211 60.242 58.100 -0.114 0.000 1.149 155 Y CB -0.671 37.745 38.460 -0.073 0.000 0.976 155 Y HN 0.205 nan 8.280 nan 0.000 0.505 156 A N 0.212 123.078 122.820 0.075 0.000 1.902 156 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 156 A C 2.414 179.962 177.584 -0.059 0.000 1.181 156 A CA 1.901 53.936 52.037 -0.004 0.000 0.623 156 A CB -1.484 17.556 19.000 0.066 0.000 0.818 156 A HN 0.600 nan 8.150 nan 0.000 0.443 157 A N -0.162 122.636 122.820 -0.036 0.000 1.902 157 A HA 0.179 4.498 4.320 -0.001 0.000 0.217 157 A C 2.512 180.019 177.584 -0.128 0.000 1.181 157 A CA 2.067 54.085 52.037 -0.032 0.000 0.623 157 A CB -1.013 18.015 19.000 0.046 0.000 0.818 157 A HN 1.029 nan 8.150 nan 0.000 0.443 158 A N -0.357 122.322 122.820 -0.234 0.000 1.877 158 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 158 A C 2.090 179.535 177.584 -0.231 0.000 1.186 158 A CA 1.787 53.673 52.037 -0.251 0.000 0.620 158 A CB -0.339 18.478 19.000 -0.304 0.000 0.822 158 A HN 0.331 nan 8.150 nan 0.000 0.443 159 K N -0.050 120.168 120.400 -0.304 0.000 2.097 159 K HA 0.016 4.335 4.320 -0.001 0.000 0.205 159 K C 2.219 178.733 176.600 -0.144 0.000 1.050 159 K CA 1.286 57.404 56.287 -0.282 0.000 0.938 159 K CB -0.803 31.445 32.500 -0.419 0.000 0.718 159 K HN 0.451 nan 8.250 nan 0.000 0.442 160 A N 0.958 123.718 122.820 -0.101 0.000 1.930 160 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 160 A C 2.466 180.038 177.584 -0.019 0.000 1.175 160 A CA 1.930 53.945 52.037 -0.037 0.000 0.627 160 A CB -1.000 17.995 19.000 -0.010 0.000 0.815 160 A HN 0.365 nan 8.150 nan 0.000 0.443 161 G N -0.519 108.260 108.800 -0.034 0.000 2.432 161 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.219 161 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.219 161 G C 1.466 176.380 174.900 0.023 0.000 1.135 161 G CA 1.109 46.206 45.100 -0.005 0.000 0.767 161 G HN 0.299 nan 8.290 nan 0.000 0.550 162 V N 1.116 121.018 119.914 -0.021 0.000 2.324 162 V HA -0.223 3.896 4.120 -0.001 0.000 0.250 162 V C 2.761 178.904 176.094 0.082 0.000 1.060 162 V CA 1.735 64.043 62.300 0.013 0.000 1.042 162 V CB -0.340 31.449 31.823 -0.057 0.000 0.650 162 V HN 0.429 nan 8.190 nan 0.000 0.450 163 I N 0.293 120.886 120.570 0.037 0.000 2.286 163 I HA -0.103 4.066 4.170 -0.001 0.000 0.245 163 I C 2.623 178.773 176.117 0.055 0.000 1.104 163 I CA 1.498 62.821 61.300 0.038 0.000 1.397 163 I CB -0.940 37.070 38.000 0.017 0.000 1.072 163 I HN 0.393 nan 8.210 nan 0.000 0.417 164 G N 0.775 109.612 108.800 0.063 0.000 2.440 164 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.218 164 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.218 164 G C 1.629 176.576 174.900 0.078 0.000 1.154 164 G CA 0.633 45.769 45.100 0.060 0.000 0.767 164 G HN 0.320 nan 8.290 nan 0.000 0.552 165 F N 1.984 121.926 119.950 -0.012 0.000 2.102 165 F HA -0.078 4.451 4.527 0.004 0.000 0.298 165 F C 2.902 178.702 175.800 -0.001 0.000 1.105 165 F CA 2.115 60.114 58.000 -0.001 0.000 1.239 165 F CB -0.535 38.470 39.000 0.009 0.000 0.991 165 F HN 0.109 nan 8.300 nan 0.000 0.474 166 T N 0.640 115.250 114.554 0.094 0.000 2.684 166 T HA -0.213 4.136 4.350 -0.001 0.000 0.267 166 T C 1.935 176.581 174.700 -0.090 0.000 1.036 166 T CA 1.892 63.995 62.100 0.005 0.000 1.148 166 T CB -0.254 68.647 68.868 0.054 0.000 0.863 166 T HN 0.242 nan 8.240 nan 0.000 0.436 167 K N 0.966 121.327 120.400 -0.064 0.000 2.057 167 K HA 0.026 4.346 4.320 -0.001 0.000 0.207 167 K C 1.576 178.108 176.600 -0.112 0.000 1.049 167 K CA 0.610 56.854 56.287 -0.072 0.000 0.931 167 K CB -0.121 32.355 32.500 -0.039 0.000 0.714 167 K HN 0.172 nan 8.250 nan 0.000 0.440 171 R N 0.966 121.409 120.500 -0.095 0.000 2.120 171 R HA -0.050 4.289 4.340 -0.001 0.000 0.234 171 R C 1.684 177.943 176.300 -0.067 0.000 1.123 171 R CA 1.614 57.669 56.100 -0.075 0.000 0.975 171 R CB -0.175 30.083 30.300 -0.069 0.000 0.866 171 R HN 0.707 nan 8.270 nan 0.000 0.446 172 E N 0.174 120.326 120.200 -0.080 0.000 2.152 172 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 172 E C 1.686 178.256 176.600 -0.051 0.000 0.983 172 E CA 1.532 57.894 56.400 -0.064 0.000 0.818 172 E CB 0.259 29.915 29.700 -0.074 0.000 0.758 172 E HN 0.289 nan 8.360 nan 0.000 0.467 173 V N -3.292 116.588 119.914 -0.057 0.000 3.528 173 V HA 0.421 4.541 4.120 -0.001 0.000 0.294 173 V C 1.748 177.819 176.094 -0.038 0.000 1.404 173 V CA 0.486 62.760 62.300 -0.043 0.000 1.065 173 V CB 0.558 32.354 31.823 -0.044 0.000 0.904 173 V HN 0.108 nan 8.190 nan 0.000 0.435 174 A N 2.132 124.926 122.820 -0.044 0.000 1.933 174 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 174 A C 2.421 179.991 177.584 -0.022 0.000 1.175 174 A CA 2.261 54.273 52.037 -0.040 0.000 0.628 174 A CB -0.771 18.197 19.000 -0.054 0.000 0.814 174 A HN 1.051 nan 8.150 nan 0.000 0.444 175 S N -0.966 114.722 115.700 -0.018 0.000 2.561 175 S HA 0.044 4.513 4.470 -0.001 0.000 0.225 175 S C 1.307 175.904 174.600 -0.005 0.000 0.977 175 S CA 0.409 58.605 58.200 -0.007 0.000 0.926 175 S CB -0.192 63.005 63.200 -0.006 0.000 0.769 175 S HN 0.566 nan 8.310 nan 0.000 0.533 176 R N 0.562 121.055 120.500 -0.011 0.000 2.609 176 R HA 0.361 4.700 4.340 -0.001 0.000 0.326 176 R C 1.117 177.411 176.300 -0.010 0.000 1.090 176 R CA 0.281 56.376 56.100 -0.009 0.000 1.072 176 R CB 0.179 30.472 30.300 -0.011 0.000 1.330 176 R HN 0.507 nan 8.270 nan 0.000 0.572 177 G N 0.437 109.231 108.800 -0.009 0.000 2.159 177 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.256 177 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.256 177 G C 0.073 174.962 174.900 -0.017 0.000 0.977 177 G CA -0.003 45.092 45.100 -0.008 0.000 0.652 177 G HN 0.167 nan 8.290 nan 0.000 0.531 178 V N 1.775 121.675 119.914 -0.023 0.000 2.435 178 V HA 0.748 4.867 4.120 -0.001 0.000 0.290 178 V C 0.759 176.829 176.094 -0.039 0.000 1.030 178 V CA 0.098 62.380 62.300 -0.030 0.000 0.881 178 V CB 1.580 33.386 31.823 -0.028 0.000 0.983 178 V HN 0.738 nan 8.190 nan 0.000 0.445 179 T N 1.890 116.417 114.554 -0.045 0.000 2.925 179 T HA 0.813 5.162 4.350 -0.001 0.000 0.285 179 T C -0.755 173.915 174.700 -0.050 0.000 1.021 179 T CA -0.711 61.356 62.100 -0.055 0.000 1.042 179 T CB 1.795 70.624 68.868 -0.066 0.000 1.037 179 T HN 0.366 nan 8.240 nan 0.000 0.481 180 V N 3.267 123.150 119.914 -0.052 0.000 2.569 180 V HA 0.616 4.735 4.120 -0.001 0.000 0.301 180 V C -0.786 175.286 176.094 -0.037 0.000 1.044 180 V CA -0.876 61.403 62.300 -0.036 0.000 0.874 180 V CB 1.447 33.246 31.823 -0.040 0.000 1.002 180 V HN 0.991 nan 8.190 nan 0.000 0.424 181 N N 1.566 120.249 118.700 -0.027 0.000 2.610 181 N HA 0.589 5.328 4.740 -0.001 0.000 0.264 181 N C -1.060 174.435 175.510 -0.024 0.000 1.348 181 N CA -0.536 52.496 53.050 -0.031 0.000 0.819 181 N CB 2.717 41.180 38.487 -0.040 0.000 1.521 181 N HN 0.578 nan 8.380 nan 0.000 0.497 182 T N 0.385 114.916 114.554 -0.038 0.000 2.829 182 T HA 0.455 4.804 4.350 -0.001 0.000 0.280 182 T C -0.301 174.353 174.700 -0.076 0.000 0.999 182 T CA -0.444 61.624 62.100 -0.053 0.000 0.983 182 T CB 1.716 70.547 68.868 -0.062 0.000 0.968 182 T HN 0.094 nan 8.240 nan 0.000 0.446 183 V N 2.634 122.509 119.914 -0.065 0.000 2.370 183 V HA 0.667 4.786 4.120 -0.001 0.000 0.283 183 V C 0.173 176.214 176.094 -0.089 0.000 1.023 183 V CA -0.838 61.421 62.300 -0.068 0.000 0.857 183 V CB 1.172 32.980 31.823 -0.025 0.000 0.985 183 V HN 1.065 nan 8.190 nan 0.000 0.443 184 A N 7.938 130.677 122.820 -0.134 0.000 2.412 184 A HA 0.764 5.083 4.320 -0.001 0.000 0.334 184 A C -2.642 174.937 177.584 -0.009 0.000 1.419 184 A CA -1.642 50.337 52.037 -0.096 0.000 0.930 184 A CB 0.289 19.192 19.000 -0.162 0.000 1.149 184 A HN 0.610 nan 8.150 nan 0.000 0.515 185 P HA 0.264 nan 4.420 nan 0.000 0.271 185 P C 0.937 178.236 177.300 -0.001 0.000 1.218 185 P CA 0.229 63.331 63.100 0.003 0.000 0.780 185 P CB 1.063 32.750 31.700 -0.022 0.000 0.901 186 G N 1.373 110.198 108.800 0.041 0.000 2.481 186 G HA2 0.207 4.166 3.960 -0.001 0.000 0.251 186 G HA3 0.207 4.166 3.960 -0.001 0.000 0.251 186 G C -0.745 174.134 174.900 -0.036 0.000 1.492 186 G CA -0.610 44.525 45.100 0.059 0.000 1.060 186 G HN 0.349 nan 8.290 nan 0.000 0.553 187 F N 0.444 120.417 119.950 0.039 0.000 2.472 187 F HA 0.326 4.852 4.527 -0.001 0.000 0.364 187 F C 0.351 176.164 175.800 0.022 0.000 1.090 187 F CA -0.153 57.862 58.000 0.025 0.000 1.188 187 F CB 0.886 39.895 39.000 0.015 0.000 1.105 187 F HN -0.131 nan 8.300 nan 0.000 0.536 188 I N 2.608 123.238 120.570 0.099 0.000 2.474 188 I HA 0.164 4.334 4.170 -0.001 0.000 0.294 188 I C -0.051 176.105 176.117 0.065 0.000 1.005 188 I CA -1.213 60.125 61.300 0.063 0.000 1.113 188 I CB 1.551 39.563 38.000 0.019 0.000 1.289 188 I HN 0.427 nan 8.210 nan 0.000 0.436 189 E N 4.628 124.860 120.200 0.053 0.000 2.161 189 E HA 0.261 4.611 4.350 -0.001 0.000 0.263 189 E C -0.231 176.383 176.600 0.023 0.000 1.185 189 E CA 0.216 56.641 56.400 0.041 0.000 0.938 189 E CB 0.156 29.874 29.700 0.030 0.000 1.023 189 E HN 0.789 nan 8.360 nan 0.000 0.433 190 T N 0.858 115.426 114.554 0.024 0.000 2.681 190 T HA 0.371 4.720 4.350 -0.001 0.000 0.296 190 T C -0.197 174.509 174.700 0.012 0.000 1.157 190 T CA -1.107 60.999 62.100 0.011 0.000 1.025 190 T CB 0.717 69.588 68.868 0.004 0.000 1.441 190 T HN 0.140 nan 8.240 nan 0.000 0.504 194 K N 2.056 122.476 120.400 0.034 0.000 2.442 194 K HA 0.348 4.667 4.320 -0.001 0.000 0.199 194 K C 2.400 179.008 176.600 0.014 0.000 1.044 194 K CA 1.043 57.342 56.287 0.021 0.000 0.941 194 K CB -0.397 32.111 32.500 0.014 0.000 0.759 194 K HN 0.574 nan 8.250 nan 0.000 0.472 195 A N 1.332 124.160 122.820 0.013 0.000 1.892 195 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 195 A C 0.833 178.421 177.584 0.006 0.000 1.188 195 A CA 1.038 53.078 52.037 0.005 0.000 0.631 195 A CB -0.644 18.355 19.000 -0.002 0.000 0.822 195 A HN 0.217 nan 8.150 nan 0.000 0.447 196 L N 1.161 122.392 121.223 0.014 0.000 2.514 196 L HA 0.037 4.376 4.340 -0.001 0.000 0.280 196 L C 0.721 177.588 176.870 -0.005 0.000 1.223 196 L CA -0.348 54.494 54.840 0.004 0.000 0.864 196 L CB -0.151 41.908 42.059 0.000 0.000 1.118 196 L HN 0.648 nan 8.230 nan 0.000 0.494 197 N N 0.720 119.414 118.700 -0.010 0.000 2.327 197 N HA 0.016 4.755 4.740 -0.001 0.000 0.257 197 N C 0.270 175.770 175.510 -0.017 0.000 1.281 197 N CA -0.410 52.633 53.050 -0.012 0.000 0.942 197 N CB 0.404 38.884 38.487 -0.011 0.000 1.199 197 N HN 0.451 nan 8.380 nan 0.000 0.532 198 D N -0.722 119.669 120.400 -0.015 0.000 2.117 198 D HA -0.165 4.474 4.640 -0.001 0.000 0.198 198 D C 1.296 177.582 176.300 -0.024 0.000 0.982 198 D CA 1.209 55.199 54.000 -0.017 0.000 0.828 198 D CB -0.275 40.517 40.800 -0.013 0.000 0.967 198 D HN 0.790 nan 8.370 nan 0.000 0.464 199 E N 0.674 120.860 120.200 -0.023 0.000 2.058 199 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 199 E C 2.080 178.657 176.600 -0.039 0.000 0.997 199 E CA 1.069 57.453 56.400 -0.027 0.000 0.801 199 E CB 0.124 29.811 29.700 -0.021 0.000 0.746 199 E HN 0.274 nan 8.360 nan 0.000 0.450 200 Q N -0.150 119.625 119.800 -0.041 0.000 2.124 200 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 200 Q C 2.300 178.245 176.000 -0.092 0.000 0.977 200 Q CA 1.298 57.065 55.803 -0.061 0.000 0.850 200 Q CB -0.146 28.563 28.738 -0.048 0.000 0.901 200 Q HN 0.152 nan 8.270 nan 0.000 0.429 201 R N 0.094 120.550 120.500 -0.072 0.000 2.066 201 R HA -0.116 4.223 4.340 -0.001 0.000 0.232 201 R C 2.069 178.318 176.300 -0.085 0.000 1.131 201 R CA 1.740 57.791 56.100 -0.082 0.000 0.955 201 R CB -0.168 30.105 30.300 -0.044 0.000 0.851 201 R HN 0.174 nan 8.270 nan 0.000 0.432 202 T N 0.664 115.182 114.554 -0.060 0.000 2.720 202 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 202 T C 1.755 176.415 174.700 -0.066 0.000 1.037 202 T CA 1.544 63.613 62.100 -0.052 0.000 1.144 202 T CB -0.275 68.572 68.868 -0.036 0.000 0.864 202 T HN 0.471 nan 8.240 nan 0.000 0.444 203 A N 0.937 123.711 122.820 -0.076 0.000 1.968 203 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 203 A C 2.541 180.051 177.584 -0.123 0.000 1.169 203 A CA 1.801 53.789 52.037 -0.081 0.000 0.638 203 A CB -1.001 17.956 19.000 -0.072 0.000 0.812 203 A HN 0.467 nan 8.150 nan 0.000 0.446 204 T N 0.498 114.938 114.554 -0.191 0.000 2.737 204 T HA -0.071 4.278 4.350 -0.001 0.000 0.265 204 T C 1.795 176.368 174.700 -0.212 0.000 1.038 204 T CA 1.433 63.341 62.100 -0.319 0.000 1.144 204 T CB -0.375 68.164 68.868 -0.549 0.000 0.866 204 T HN 0.352 nan 8.240 nan 0.000 0.434 205 L N 0.881 122.019 121.223 -0.140 0.000 2.127 205 L HA -0.096 4.243 4.340 -0.001 0.000 0.211 205 L C 2.924 179.763 176.870 -0.051 0.000 1.089 205 L CA 1.079 55.874 54.840 -0.075 0.000 0.757 205 L CB -0.579 41.451 42.059 -0.048 0.000 0.899 205 L HN 0.243 nan 8.230 nan 0.000 0.434 206 A N -0.998 121.789 122.820 -0.055 0.000 2.070 206 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 206 A C 2.045 179.614 177.584 -0.025 0.000 1.159 206 A CA 1.155 53.171 52.037 -0.034 0.000 0.656 206 A CB -0.207 18.773 19.000 -0.034 0.000 0.800 206 A HN 0.415 nan 8.150 nan 0.000 0.453 207 Q N -0.431 119.348 119.800 -0.036 0.000 2.360 207 Q HA 0.151 4.490 4.340 -0.001 0.000 0.202 207 Q C -0.416 175.595 176.000 0.017 0.000 0.915 207 Q CA 0.265 56.064 55.803 -0.008 0.000 0.943 207 Q CB 0.253 28.983 28.738 -0.015 0.000 1.064 207 Q HN 0.387 nan 8.270 nan 0.000 0.511 208 V N 2.382 122.302 119.914 0.009 0.000 2.328 208 V HA 0.144 4.263 4.120 -0.001 0.000 0.278 208 V C -1.656 174.454 176.094 0.026 0.000 1.021 208 V CA -1.266 61.055 62.300 0.034 0.000 0.838 208 V CB 1.464 33.310 31.823 0.039 0.000 0.999 208 V HN -0.027 nan 8.190 nan 0.000 0.447 209 P HA -0.182 nan 4.420 nan 0.000 0.216 209 P C 1.575 178.886 177.300 0.019 0.000 1.150 209 P CA 1.668 64.780 63.100 0.020 0.000 0.843 209 P CB 0.294 32.006 31.700 0.020 0.000 0.787 210 A N -0.821 122.014 122.820 0.026 0.000 2.070 210 A HA 0.176 4.495 4.320 -0.001 0.000 0.220 210 A C 1.831 179.426 177.584 0.018 0.000 1.159 210 A CA 1.383 53.434 52.037 0.023 0.000 0.656 210 A CB -1.560 17.459 19.000 0.031 0.000 0.800 210 A HN 0.281 nan 8.150 nan 0.000 0.453 211 G N -0.826 107.984 108.800 0.017 0.000 2.160 211 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.251 211 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.251 211 G C 0.143 175.049 174.900 0.010 0.000 1.008 211 G CA 0.720 45.826 45.100 0.009 0.000 0.724 211 G HN 1.303 nan 8.290 nan 0.000 0.514 212 R N -1.455 119.056 120.500 0.019 0.000 2.764 212 R HA 0.784 5.123 4.340 -0.001 0.000 0.270 212 R C -0.189 176.134 176.300 0.039 0.000 1.014 212 R CA -1.330 54.784 56.100 0.022 0.000 0.904 212 R CB 0.983 31.296 30.300 0.021 0.000 1.236 212 R HN 0.111 nan 8.270 nan 0.000 0.466 213 L N 0.938 122.188 121.223 0.045 0.000 2.464 213 L HA 0.386 4.725 4.340 -0.001 0.000 0.264 213 L C 1.083 177.991 176.870 0.063 0.000 1.199 213 L CA -0.179 54.705 54.840 0.075 0.000 0.818 213 L CB 0.624 42.729 42.059 0.078 0.000 1.102 213 L HN 0.915 nan 8.230 nan 0.000 0.473 214 G N -0.169 108.676 108.800 0.075 0.000 2.537 214 G HA2 0.111 4.070 3.960 -0.001 0.000 0.273 214 G HA3 0.111 4.070 3.960 -0.001 0.000 0.273 214 G C -0.977 173.947 174.900 0.039 0.000 1.189 214 G CA -0.386 44.746 45.100 0.053 0.000 0.881 214 G HN 0.657 nan 8.290 nan 0.000 0.535 215 D N 0.532 120.948 120.400 0.026 0.000 2.175 215 D HA 0.245 4.884 4.640 -0.001 0.000 0.248 215 D C -1.452 174.854 176.300 0.011 0.000 1.047 215 D CA -1.757 52.253 54.000 0.016 0.000 0.883 215 D CB 2.537 43.343 40.800 0.010 0.000 1.180 215 D HN -0.072 nan 8.370 nan 0.000 0.438 216 P HA -0.122 nan 4.420 nan 0.000 0.216 216 P C 1.130 178.427 177.300 -0.005 0.000 1.150 216 P CA 1.177 64.274 63.100 -0.004 0.000 0.843 216 P CB 0.237 31.928 31.700 -0.015 0.000 0.787 217 R N -0.236 120.260 120.500 -0.007 0.000 2.127 217 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 217 R C 2.144 178.448 176.300 0.006 0.000 1.134 217 R CA 1.265 57.362 56.100 -0.004 0.000 0.975 217 R CB -0.500 29.797 30.300 -0.006 0.000 0.865 217 R HN 0.393 nan 8.270 nan 0.000 0.447 218 E N 0.141 120.347 120.200 0.010 0.000 2.150 218 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 218 E C 1.803 178.414 176.600 0.019 0.000 0.985 218 E CA 0.713 57.122 56.400 0.015 0.000 0.814 218 E CB 0.104 29.815 29.700 0.019 0.000 0.752 218 E HN 0.215 nan 8.360 nan 0.000 0.466 219 I N 0.994 121.573 120.570 0.015 0.000 2.286 219 I HA -0.135 4.034 4.170 -0.001 0.000 0.245 219 I C 2.479 178.605 176.117 0.016 0.000 1.104 219 I CA 0.862 62.171 61.300 0.014 0.000 1.397 219 I CB -1.502 36.502 38.000 0.006 0.000 1.072 219 I HN -0.009 nan 8.210 nan 0.000 0.417 220 A N 1.453 124.279 122.820 0.011 0.000 1.908 220 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 220 A C 2.589 180.188 177.584 0.025 0.000 1.181 220 A CA 2.715 54.759 52.037 0.011 0.000 0.627 220 A CB -0.976 18.026 19.000 0.002 0.000 0.818 220 A HN 0.563 nan 8.150 nan 0.000 0.445 221 S N 0.232 115.950 115.700 0.029 0.000 2.368 221 S HA -0.022 4.447 4.470 -0.001 0.000 0.225 221 S C 2.100 176.748 174.600 0.081 0.000 1.030 221 S CA 1.514 59.741 58.200 0.045 0.000 0.999 221 S CB -0.777 62.442 63.200 0.033 0.000 0.844 221 S HN 0.984 nan 8.310 nan 0.000 0.459 222 A N 1.423 124.286 122.820 0.072 0.000 1.902 222 A HA 0.092 4.411 4.320 -0.001 0.000 0.217 222 A C 2.436 180.097 177.584 0.128 0.000 1.181 222 A CA 1.578 53.684 52.037 0.115 0.000 0.623 222 A CB -1.096 17.946 19.000 0.071 0.000 0.818 222 A HN 0.462 nan 8.150 nan 0.000 0.443 223 V N -0.119 119.833 119.914 0.063 0.000 2.295 223 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 223 V C 3.072 179.178 176.094 0.021 0.000 1.049 223 V CA 1.922 64.240 62.300 0.030 0.000 1.024 223 V CB -1.250 30.578 31.823 0.008 0.000 0.648 223 V HN 0.611 nan 8.190 nan 0.000 0.447 224 A N -0.295 122.545 122.820 0.034 0.000 1.908 224 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 224 A C 2.120 179.714 177.584 0.016 0.000 1.181 224 A CA 2.164 54.209 52.037 0.013 0.000 0.627 224 A CB -0.754 18.258 19.000 0.020 0.000 0.818 224 A HN 0.541 nan 8.150 nan 0.000 0.445 225 F N 0.694 120.611 119.950 -0.056 0.000 2.095 225 F HA -0.148 4.378 4.527 -0.002 0.000 0.298 225 F C 1.846 177.615 175.800 -0.052 0.000 1.104 225 F CA 1.802 59.765 58.000 -0.063 0.000 1.232 225 F CB -0.425 38.555 39.000 -0.033 0.000 0.987 225 F HN 0.138 nan 8.300 nan 0.000 0.475 226 L N -0.117 120.949 121.223 -0.262 0.000 2.201 226 L HA -0.107 4.232 4.340 -0.001 0.000 0.212 226 L C 2.627 179.343 176.870 -0.257 0.000 1.105 226 L CA 0.921 55.557 54.840 -0.340 0.000 0.775 226 L CB -1.073 40.912 42.059 -0.122 0.000 0.913 226 L HN 0.263 nan 8.230 nan 0.000 0.440 227 A N -0.257 122.460 122.820 -0.171 0.000 2.119 227 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 227 A C 1.491 178.983 177.584 -0.153 0.000 1.153 227 A CA 0.731 52.690 52.037 -0.130 0.000 0.692 227 A CB -0.404 18.546 19.000 -0.084 0.000 0.799 227 A HN 0.459 nan 8.150 nan 0.000 0.458 228 S N -0.756 114.815 115.700 -0.215 0.000 2.603 228 S HA 0.348 4.817 4.470 -0.001 0.000 0.268 228 S C -1.711 172.779 174.600 -0.182 0.000 1.317 228 S CA -0.878 57.202 58.200 -0.199 0.000 1.012 228 S CB 0.738 63.793 63.200 -0.241 0.000 0.926 228 S HN 0.048 nan 8.310 nan 0.000 0.539 229 P HA -0.046 nan 4.420 nan 0.000 0.219 229 P C 0.787 178.032 177.300 -0.091 0.000 1.146 229 P CA 1.082 64.127 63.100 -0.091 0.000 0.808 229 P CB -0.062 31.602 31.700 -0.060 0.000 0.779 230 E N -0.662 119.469 120.200 -0.115 0.000 2.401 230 E HA -0.035 4.314 4.350 -0.001 0.000 0.199 230 E C 1.428 177.953 176.600 -0.125 0.000 1.023 230 E CA 0.897 57.254 56.400 -0.072 0.000 0.859 230 E CB -0.625 29.062 29.700 -0.021 0.000 0.780 230 E HN 0.184 nan 8.360 nan 0.000 0.523 231 A N -0.111 122.551 122.820 -0.263 0.000 2.630 231 A HA 0.549 4.868 4.320 -0.001 0.000 0.290 231 A C 1.680 179.182 177.584 -0.136 0.000 1.267 231 A CA 0.377 52.221 52.037 -0.322 0.000 0.950 231 A CB -0.008 18.584 19.000 -0.680 0.000 1.144 231 A HN 0.197 nan 8.150 nan 0.000 0.527 232 A N -1.168 121.621 122.820 -0.051 0.000 2.067 232 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 232 A C 1.490 179.132 177.584 0.095 0.000 1.158 232 A CA 1.150 53.190 52.037 0.005 0.000 0.661 232 A CB -0.463 18.547 19.000 0.017 0.000 0.801 232 A HN 0.601 nan 8.150 nan 0.000 0.452 233 Y N -0.194 120.080 120.300 -0.044 0.000 2.493 233 Y HA 0.419 4.968 4.550 -0.001 0.000 0.275 233 Y C 0.030 175.920 175.900 -0.017 0.000 1.183 233 Y CA -1.146 56.942 58.100 -0.021 0.000 1.258 233 Y CB -0.016 38.443 38.460 -0.001 0.000 1.108 233 Y HN 0.142 nan 8.280 nan 0.000 0.521 234 I N 0.564 121.126 120.570 -0.014 0.000 2.330 234 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 234 I C 0.025 176.088 176.117 -0.090 0.000 1.001 234 I CA -0.245 61.022 61.300 -0.056 0.000 1.193 234 I CB 1.441 39.428 38.000 -0.021 0.000 1.345 234 I HN -0.123 nan 8.210 nan 0.000 0.461 235 T N 3.413 117.900 114.554 -0.112 0.000 2.932 235 T HA 0.527 4.876 4.350 -0.001 0.000 0.318 235 T C 0.425 175.073 174.700 -0.086 0.000 1.265 235 T CA 0.311 62.354 62.100 -0.096 0.000 1.036 235 T CB 1.526 70.332 68.868 -0.104 0.000 1.209 235 T HN 0.942 nan 8.240 nan 0.000 0.484 236 G N 2.367 111.126 108.800 -0.068 0.000 2.155 236 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.257 236 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.257 236 G C -0.072 174.805 174.900 -0.038 0.000 0.983 236 G CA 0.913 45.980 45.100 -0.056 0.000 0.676 236 G HN 0.882 nan 8.290 nan 0.000 0.528 237 E N 0.299 120.478 120.200 -0.035 0.000 2.248 237 E HA 0.713 5.062 4.350 -0.001 0.000 0.272 237 E C -0.081 176.498 176.600 -0.034 0.000 1.008 237 E CA -0.246 56.142 56.400 -0.020 0.000 0.856 237 E CB 0.964 30.659 29.700 -0.007 0.000 1.120 237 E HN 0.055 nan 8.360 nan 0.000 0.397 238 T N 4.189 118.715 114.554 -0.046 0.000 2.809 238 T HA 0.338 4.687 4.350 -0.001 0.000 0.296 238 T C -1.092 173.491 174.700 -0.195 0.000 1.015 238 T CA -0.583 61.425 62.100 -0.153 0.000 0.954 238 T CB 0.380 69.133 68.868 -0.193 0.000 0.950 238 T HN 0.380 nan 8.240 nan 0.000 0.450 239 L N 5.632 126.754 121.223 -0.168 0.000 2.259 239 L HA 0.345 4.684 4.340 -0.001 0.000 0.288 239 L C -0.288 176.489 176.870 -0.154 0.000 1.051 239 L CA -0.373 54.418 54.840 -0.081 0.000 0.824 239 L CB -0.209 41.861 42.059 0.018 0.000 1.206 239 L HN 0.608 nan 8.230 nan 0.000 0.429 240 H N 4.971 124.071 119.070 0.049 0.000 2.690 240 H HA 0.347 4.901 4.556 -0.003 0.000 0.314 240 H C -0.657 174.699 175.328 0.046 0.000 1.069 240 H CA -0.280 55.798 56.048 0.051 0.000 1.436 240 H CB 1.402 31.206 29.762 0.069 0.000 1.462 240 H HN 0.385 nan 8.280 nan 0.000 0.511 241 V N 4.687 124.683 119.914 0.136 0.000 2.313 241 V HA 0.040 4.160 4.120 -0.001 0.000 0.262 241 V C 0.304 176.458 176.094 0.100 0.000 1.011 241 V CA -0.682 61.673 62.300 0.093 0.000 0.858 241 V CB 0.179 32.033 31.823 0.053 0.000 1.104 241 V HN 0.780 nan 8.190 nan 0.000 0.456 242 N N 1.148 119.920 118.700 0.119 0.000 2.167 242 N HA 0.231 4.970 4.740 -0.001 0.000 0.234 242 N C 1.142 176.722 175.510 0.116 0.000 1.312 242 N CA 0.306 53.434 53.050 0.129 0.000 0.861 242 N CB 0.922 39.508 38.487 0.164 0.000 1.217 242 N HN 0.604 nan 8.380 nan 0.000 0.504 243 G N -0.639 108.214 108.800 0.087 0.000 2.166 243 G HA2 0.145 4.105 3.960 -0.001 0.000 0.260 243 G HA3 0.145 4.105 3.960 -0.001 0.000 0.260 243 G C 0.763 175.702 174.900 0.064 0.000 0.986 243 G CA 0.629 45.771 45.100 0.069 0.000 0.683 243 G HN 1.432 nan 8.290 nan 0.000 0.527 248 I N 0.000 120.452 120.570 -0.196 0.000 2.984 248 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 248 I CA 0.000 61.222 61.300 -0.130 0.000 1.566 248 I CB 0.000 37.926 38.000 -0.124 0.000 1.214 248 I HN 0.000 nan 8.210 nan 0.000 0.494