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 3o14_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXEINADFTK PVVIDTDQLE WRPSPXKGVE RRXLDRIGGE VARATSIVRY DATA SEQUENCE APGSRFSAHT HDGGEEFIVL DGVFQDEHGD YPAGTYVRNP PTTSHVPGSA DATA SEQUENCE EGCTIFVKLW QFDPADRTQF SKNXEAELGA PVEGISTSLL HEDERETVTH DATA SEQUENCE RKLEPGANLT SEAAGGIEVL VLDGDVTVND EVLGRNAWLR LPEGEALSAT DATA SEQUENCE AGARGAKIWX KTGHLRFVRT PE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.888 174.900 -0.019 0.000 0.946 0 G CA 0.000 45.088 45.100 -0.021 0.000 0.502 3 I N 2.311 122.861 120.570 -0.033 0.000 2.330 3 I HA 0.238 4.408 4.170 -0.001 0.000 0.289 3 I C 0.423 176.502 176.117 -0.063 0.000 1.001 3 I CA -0.648 60.626 61.300 -0.044 0.000 1.193 3 I CB 0.593 38.565 38.000 -0.047 0.000 1.345 3 I HN 0.286 nan 8.210 nan 0.000 0.461 4 N N 4.572 123.229 118.700 -0.071 0.000 2.714 4 N HA -0.217 4.522 4.740 -0.001 0.000 0.252 4 N C 0.654 175.963 175.510 -0.335 0.000 1.014 4 N CA 0.956 53.934 53.050 -0.119 0.000 0.735 4 N CB -0.441 38.048 38.487 0.004 0.000 0.924 4 N HN 0.820 nan 8.380 nan 0.000 0.540 5 A N -0.681 121.969 122.820 -0.283 0.000 2.307 5 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 5 A C 0.650 178.034 177.584 -0.333 0.000 1.228 5 A CA 0.075 51.902 52.037 -0.350 0.000 0.857 5 A CB 0.339 19.306 19.000 -0.056 0.000 0.897 5 A HN 0.220 nan 8.150 nan 0.000 0.495 6 D N -0.581 119.637 120.400 -0.304 0.000 2.456 6 D HA 0.341 4.981 4.640 -0.001 0.000 0.219 6 D C -0.084 176.100 176.300 -0.192 0.000 1.126 6 D CA -0.644 53.272 54.000 -0.139 0.000 0.890 6 D CB -0.055 40.705 40.800 -0.066 0.000 1.025 6 D HN 0.222 nan 8.370 nan 0.000 0.511 7 F N 1.040 120.998 119.950 0.014 0.000 2.802 7 F HA -0.034 4.492 4.527 -0.001 0.000 0.300 7 F C 2.562 178.350 175.800 -0.020 0.000 1.168 7 F CA 0.639 58.640 58.000 0.002 0.000 1.433 7 F CB -0.047 38.950 39.000 -0.005 0.000 1.115 7 F HN 0.362 nan 8.300 nan 0.000 0.582 8 T N -3.141 111.469 114.554 0.095 0.000 3.088 8 T HA 0.022 4.372 4.350 -0.001 0.000 0.259 8 T C 0.759 175.463 174.700 0.008 0.000 1.122 8 T CA 0.212 62.337 62.100 0.041 0.000 1.095 8 T CB -0.111 68.772 68.868 0.027 0.000 0.930 8 T HN -0.214 nan 8.240 nan 0.000 0.508 9 K N 3.120 123.512 120.400 -0.013 0.000 2.185 9 K HA 0.444 4.763 4.320 -0.001 0.000 0.269 9 K C -2.819 173.758 176.600 -0.038 0.000 0.987 9 K CA -2.999 53.271 56.287 -0.029 0.000 0.865 9 K CB 1.353 33.829 32.500 -0.040 0.000 1.090 9 K HN 0.170 nan 8.250 nan 0.000 0.450 10 P HA 0.117 nan 4.420 nan 0.000 0.271 10 P C -0.532 176.734 177.300 -0.057 0.000 1.218 10 P CA -0.332 62.735 63.100 -0.056 0.000 0.780 10 P CB 0.670 32.341 31.700 -0.048 0.000 0.901 11 V N 2.705 122.565 119.914 -0.090 0.000 2.686 11 V HA 0.439 4.558 4.120 -0.001 0.000 0.306 11 V C -0.092 175.952 176.094 -0.083 0.000 1.065 11 V CA -0.847 61.423 62.300 -0.050 0.000 0.894 11 V CB 2.336 34.171 31.823 0.020 0.000 1.004 11 V HN 0.412 nan 8.190 nan 0.000 0.424 12 V N 6.192 126.106 119.914 -0.001 0.000 2.656 12 V HA 0.705 4.824 4.120 -0.001 0.000 0.307 12 V C -1.043 175.118 176.094 0.111 0.000 1.051 12 V CA -0.429 61.885 62.300 0.024 0.000 0.893 12 V CB 1.875 33.699 31.823 0.001 0.000 0.999 12 V HN 0.792 nan 8.190 nan 0.000 0.426 13 I N 4.953 125.636 120.570 0.187 0.000 2.512 13 I HA 0.356 4.525 4.170 -0.001 0.000 0.287 13 I C -1.195 175.009 176.117 0.145 0.000 1.069 13 I CA -0.602 60.810 61.300 0.186 0.000 1.056 13 I CB 2.041 40.203 38.000 0.271 0.000 1.229 13 I HN 0.517 nan 8.210 nan 0.000 0.429 14 D N 4.737 125.184 120.400 0.079 0.000 2.416 14 D HA 0.034 4.673 4.640 -0.001 0.000 0.240 14 D C 1.424 177.738 176.300 0.023 0.000 1.250 14 D CA -0.008 54.024 54.000 0.053 0.000 0.967 14 D CB 0.965 41.784 40.800 0.032 0.000 1.059 14 D HN 0.710 nan 8.370 nan 0.000 0.512 15 T N 0.074 114.644 114.554 0.028 0.000 3.035 15 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 15 T C 1.114 175.742 174.700 -0.121 0.000 1.109 15 T CA 0.467 62.536 62.100 -0.052 0.000 1.119 15 T CB 0.067 68.908 68.868 -0.045 0.000 0.900 15 T HN 0.137 nan 8.240 nan 0.000 0.503 16 D N 1.623 121.989 120.400 -0.057 0.000 2.351 16 D HA -0.041 4.599 4.640 -0.001 0.000 0.216 16 D C 2.050 178.308 176.300 -0.071 0.000 0.968 16 D CA 0.747 54.714 54.000 -0.055 0.000 0.899 16 D CB -0.153 40.653 40.800 0.010 0.000 0.907 16 D HN 0.615 nan 8.370 nan 0.000 0.514 17 Q N -0.408 119.350 119.800 -0.070 0.000 2.424 17 Q HA 0.141 4.481 4.340 -0.001 0.000 0.204 17 Q C 0.446 176.384 176.000 -0.104 0.000 0.933 17 Q CA 0.039 55.805 55.803 -0.061 0.000 0.929 17 Q CB 0.667 29.386 28.738 -0.031 0.000 1.037 17 Q HN 0.266 nan 8.270 nan 0.000 0.511 18 L N 1.794 122.910 121.223 -0.178 0.000 2.371 18 L HA 0.127 4.466 4.340 -0.001 0.000 0.272 18 L C 0.530 177.234 176.870 -0.277 0.000 1.124 18 L CA -0.557 54.154 54.840 -0.215 0.000 0.816 18 L CB 0.537 42.438 42.059 -0.263 0.000 1.129 18 L HN 0.018 nan 8.230 nan 0.000 0.448 19 E N 1.699 121.796 120.200 -0.171 0.000 2.415 19 E HA -0.056 4.293 4.350 -0.001 0.000 0.263 19 E C -0.981 175.531 176.600 -0.148 0.000 0.995 19 E CA 0.298 56.632 56.400 -0.111 0.000 0.915 19 E CB 0.448 30.128 29.700 -0.035 0.000 0.951 19 E HN 0.286 nan 8.360 nan 0.000 0.449 20 W N 3.395 124.682 121.300 -0.021 0.000 2.303 20 W HA 0.089 4.749 4.660 -0.001 0.000 0.318 20 W C 1.081 177.579 176.519 -0.035 0.000 1.362 20 W CA -0.102 57.225 57.345 -0.031 0.000 1.234 20 W CB 0.530 29.975 29.460 -0.024 0.000 1.248 20 W HN 0.082 nan 8.180 nan 0.000 0.546 21 R N 4.707 125.323 120.500 0.194 0.000 2.664 21 R HA 0.408 4.747 4.340 -0.001 0.000 0.286 21 R C -2.206 174.137 176.300 0.072 0.000 0.967 21 R CA -2.025 54.129 56.100 0.091 0.000 0.933 21 R CB 1.160 31.477 30.300 0.029 0.000 1.146 21 R HN 0.136 nan 8.270 nan 0.000 0.468 22 P HA -0.026 nan 4.420 nan 0.000 0.269 22 P C -0.516 176.772 177.300 -0.020 0.000 1.209 22 P CA -0.039 63.062 63.100 0.002 0.000 0.776 22 P CB 0.966 32.665 31.700 -0.002 0.000 0.876 23 S N 1.751 117.421 115.700 -0.049 0.000 2.766 23 S HA 0.784 5.254 4.470 -0.001 0.000 0.307 23 S C -2.261 172.298 174.600 -0.068 0.000 1.121 23 S CA -1.167 56.988 58.200 -0.076 0.000 0.980 23 S CB -0.642 62.478 63.200 -0.133 0.000 1.159 23 S HN 0.258 nan 8.310 nan 0.000 0.546 27 G N 1.140 109.971 108.800 0.052 0.000 2.155 27 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.257 27 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.257 27 G C -0.479 174.415 174.900 -0.010 0.000 0.983 27 G CA 0.419 45.539 45.100 0.032 0.000 0.676 27 G HN 0.482 nan 8.290 nan 0.000 0.528 28 V N 1.636 121.496 119.914 -0.090 0.000 2.444 28 V HA 0.604 4.723 4.120 -0.001 0.000 0.294 28 V C 0.196 176.163 176.094 -0.211 0.000 1.022 28 V CA -0.405 61.721 62.300 -0.290 0.000 0.850 28 V CB 1.579 33.069 31.823 -0.556 0.000 0.992 28 V HN 0.551 nan 8.190 nan 0.000 0.426 29 E N 5.673 125.752 120.200 -0.202 0.000 2.281 29 E HA 0.850 5.199 4.350 -0.001 0.000 0.262 29 E C -0.931 175.748 176.600 0.131 0.000 0.933 29 E CA -1.260 55.115 56.400 -0.042 0.000 0.809 29 E CB 2.747 32.410 29.700 -0.061 0.000 1.242 29 E HN 0.701 nan 8.360 nan 0.000 0.418 30 R N 0.792 121.458 120.500 0.277 0.000 2.698 30 R HA 0.623 4.963 4.340 -0.001 0.000 0.275 30 R C -0.708 175.663 176.300 0.118 0.000 1.001 30 R CA -1.009 55.226 56.100 0.225 0.000 0.896 30 R CB 2.022 32.333 30.300 0.018 0.000 1.218 30 R HN 0.495 nan 8.270 nan 0.000 0.462 34 D N 0.168 120.426 120.400 -0.236 0.000 2.596 34 D HA 0.618 5.257 4.640 -0.001 0.000 0.234 34 D C -0.715 175.594 176.300 0.014 0.000 1.181 34 D CA -0.538 53.454 54.000 -0.013 0.000 0.856 34 D CB 2.380 43.285 40.800 0.175 0.000 1.498 34 D HN 0.078 nan 8.370 nan 0.000 0.446 35 R N 0.531 121.057 120.500 0.044 0.000 2.563 35 R HA 0.590 4.929 4.340 -0.001 0.000 0.262 35 R C -1.743 174.602 176.300 0.074 0.000 1.128 35 R CA -0.802 55.329 56.100 0.052 0.000 0.969 35 R CB 1.202 31.500 30.300 -0.005 0.000 1.251 35 R HN 0.757 nan 8.270 nan 0.000 0.442 36 I N 0.439 121.070 120.570 0.101 0.000 2.680 36 I HA 0.878 5.047 4.170 -0.001 0.000 0.291 36 I C -0.440 175.699 176.117 0.036 0.000 1.244 36 I CA -0.226 61.135 61.300 0.102 0.000 1.042 36 I CB 2.367 40.507 38.000 0.233 0.000 1.277 36 I HN 0.848 nan 8.210 nan 0.000 0.423 37 G N 2.952 111.753 108.800 0.002 0.000 2.354 37 G HA2 0.382 4.341 3.960 -0.001 0.000 0.582 37 G HA3 0.382 4.341 3.960 -0.001 0.000 0.582 37 G C -0.350 174.513 174.900 -0.062 0.000 1.316 37 G CA -0.288 44.779 45.100 -0.054 0.000 0.995 37 G HN 1.225 nan 8.290 nan 0.000 0.573 38 G N -1.047 107.702 108.800 -0.085 0.000 3.199 38 G HA2 0.451 4.410 3.960 -0.001 0.000 0.184 38 G HA3 0.451 4.410 3.960 -0.001 0.000 0.184 38 G C 1.125 175.974 174.900 -0.084 0.000 1.974 38 G CA 1.234 46.292 45.100 -0.071 0.000 0.885 38 G HN 0.974 nan 8.290 nan 0.000 0.575 39 E N -0.935 119.213 120.200 -0.087 0.000 2.049 39 E HA -0.095 4.254 4.350 -0.001 0.000 0.198 39 E C 0.353 176.889 176.600 -0.107 0.000 1.007 39 E CA 0.777 57.129 56.400 -0.080 0.000 0.809 39 E CB -0.144 29.515 29.700 -0.069 0.000 0.749 39 E HN 0.066 nan 8.360 nan 0.000 0.450 40 V N 0.516 120.324 119.914 -0.177 0.000 2.472 40 V HA 0.535 4.654 4.120 -0.001 0.000 0.290 40 V C -0.299 175.573 176.094 -0.370 0.000 1.037 40 V CA -0.137 62.004 62.300 -0.265 0.000 0.908 40 V CB 1.342 32.963 31.823 -0.337 0.000 0.985 40 V HN 0.352 nan 8.190 nan 0.000 0.454 41 A N 5.175 127.821 122.820 -0.290 0.000 2.343 41 A HA 0.663 4.983 4.320 -0.001 0.000 0.316 41 A C -0.101 177.444 177.584 -0.064 0.000 1.104 41 A CA -0.792 51.147 52.037 -0.164 0.000 0.768 41 A CB 0.883 19.848 19.000 -0.058 0.000 1.213 41 A HN 0.816 nan 8.150 nan 0.000 0.456 42 R N 1.813 122.317 120.500 0.005 0.000 2.421 42 R HA 0.437 4.776 4.340 -0.001 0.000 0.305 42 R C -0.389 175.999 176.300 0.147 0.000 1.039 42 R CA 0.637 56.840 56.100 0.171 0.000 1.003 42 R CB 0.149 30.554 30.300 0.176 0.000 0.959 42 R HN 0.890 nan 8.270 nan 0.000 0.427 43 A N 3.560 126.467 122.820 0.145 0.000 2.455 43 A HA 0.499 4.819 4.320 -0.001 0.000 0.300 43 A C -1.133 176.451 177.584 0.000 0.000 1.040 43 A CA -0.653 51.418 52.037 0.058 0.000 0.697 43 A CB 2.195 21.206 19.000 0.017 0.000 1.265 43 A HN 0.647 nan 8.150 nan 0.000 0.407 44 T N 1.740 116.246 114.554 -0.081 0.000 2.840 44 T HA 0.729 5.078 4.350 -0.001 0.000 0.287 44 T C -0.374 174.088 174.700 -0.397 0.000 0.991 44 T CA -0.342 61.596 62.100 -0.269 0.000 0.964 44 T CB 1.258 70.024 68.868 -0.171 0.000 0.954 44 T HN 0.645 nan 8.240 nan 0.000 0.438 45 S N 1.937 117.349 115.700 -0.480 0.000 2.579 45 S HA 0.630 5.099 4.470 -0.001 0.000 0.272 45 S C -0.898 173.499 174.600 -0.338 0.000 1.141 45 S CA -0.788 57.197 58.200 -0.358 0.000 0.843 45 S CB 1.320 64.386 63.200 -0.223 0.000 1.122 45 S HN 0.601 nan 8.310 nan 0.000 0.468 46 I N 2.057 122.521 120.570 -0.176 0.000 2.377 46 I HA 0.544 4.713 4.170 -0.001 0.000 0.293 46 I C -0.959 175.229 176.117 0.118 0.000 0.987 46 I CA -0.664 60.635 61.300 -0.002 0.000 1.185 46 I CB 1.495 39.519 38.000 0.040 0.000 1.341 46 I HN 0.219 nan 8.210 nan 0.000 0.455 47 V N 6.447 126.451 119.914 0.149 0.000 2.735 47 V HA 0.530 4.649 4.120 -0.001 0.000 0.310 47 V C -0.318 175.847 176.094 0.120 0.000 1.061 47 V CA -0.812 61.559 62.300 0.119 0.000 0.913 47 V CB 2.295 34.071 31.823 -0.078 0.000 1.005 47 V HN 0.699 nan 8.190 nan 0.000 0.428 48 R N 2.380 122.837 120.500 -0.072 0.000 2.480 48 R HA 0.555 4.895 4.340 -0.001 0.000 0.306 48 R C -1.972 174.227 176.300 -0.169 0.000 0.958 48 R CA -0.536 55.464 56.100 -0.167 0.000 0.861 48 R CB 1.288 31.219 30.300 -0.614 0.000 1.171 48 R HN 0.662 nan 8.270 nan 0.000 0.445 49 Y N 2.324 122.591 120.300 -0.054 0.000 2.328 49 Y HA 0.429 4.978 4.550 -0.001 0.000 0.337 49 Y C 0.668 176.563 175.900 -0.007 0.000 1.008 49 Y CA -0.343 57.774 58.100 0.029 0.000 1.129 49 Y CB 1.932 40.471 38.460 0.133 0.000 1.185 49 Y HN 0.719 nan 8.280 nan 0.000 0.476 50 A N 5.884 128.769 122.820 0.108 0.000 2.425 50 A HA 0.371 4.690 4.320 -0.001 0.000 0.242 50 A C -2.473 175.145 177.584 0.056 0.000 1.077 50 A CA -1.431 50.626 52.037 0.033 0.000 0.781 50 A CB -0.324 18.674 19.000 -0.004 0.000 1.020 50 A HN 0.514 nan 8.150 nan 0.000 0.494 51 P HA 0.212 nan 4.420 nan 0.000 0.265 51 P C 0.958 178.248 177.300 -0.018 0.000 1.187 51 P CA 2.007 65.110 63.100 0.004 0.000 0.766 51 P CB 0.480 32.176 31.700 -0.007 0.000 0.820 52 G N 1.597 110.376 108.800 -0.036 0.000 2.162 52 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 52 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 52 G C 0.329 175.156 174.900 -0.121 0.000 0.976 52 G CA -0.056 45.001 45.100 -0.072 0.000 0.655 52 G HN 0.571 nan 8.290 nan 0.000 0.533 53 S N 0.585 116.227 115.700 -0.097 0.000 2.546 53 S HA 0.468 4.937 4.470 -0.001 0.000 0.290 53 S C 0.605 174.965 174.600 -0.400 0.000 1.262 53 S CA 0.675 58.744 58.200 -0.218 0.000 1.083 53 S CB 0.464 63.766 63.200 0.170 0.000 0.859 53 S HN 1.442 nan 8.310 nan 0.000 0.495 54 R N 2.290 122.343 120.500 -0.746 0.000 2.533 54 R HA 0.774 5.113 4.340 -0.001 0.000 0.288 54 R C -1.475 174.337 176.300 -0.813 0.000 1.039 54 R CA -0.927 54.828 56.100 -0.574 0.000 0.909 54 R CB -0.399 29.722 30.300 -0.299 0.000 1.195 54 R HN 0.417 nan 8.270 nan 0.000 0.438 55 F N -0.245 119.701 119.950 -0.006 0.000 2.679 55 F HA 0.785 5.311 4.527 -0.001 0.000 0.341 55 F C 0.886 176.682 175.800 -0.006 0.000 1.095 55 F CA -1.213 56.797 58.000 0.016 0.000 1.004 55 F CB 2.341 41.383 39.000 0.071 0.000 1.388 55 F HN 0.676 nan 8.300 nan 0.000 0.505 56 S N 0.033 115.874 115.700 0.234 0.000 2.645 56 S HA 0.628 5.097 4.470 -0.001 0.000 0.266 56 S C -0.072 174.593 174.600 0.110 0.000 1.258 56 S CA -0.616 57.656 58.200 0.119 0.000 0.990 56 S CB 1.041 64.299 63.200 0.096 0.000 0.967 56 S HN 0.744 nan 8.310 nan 0.000 0.556 57 A N 1.843 124.685 122.820 0.037 0.000 2.466 57 A HA 0.423 4.742 4.320 -0.001 0.000 0.238 57 A C 0.206 177.803 177.584 0.022 0.000 1.074 57 A CA -0.121 51.901 52.037 -0.026 0.000 0.774 57 A CB -0.161 18.818 19.000 -0.036 0.000 1.015 57 A HN 0.961 nan 8.150 nan 0.000 0.498 58 H N -0.888 118.181 119.070 -0.002 0.000 2.946 58 H HA 0.700 5.256 4.556 -0.001 0.000 0.365 58 H C -1.250 173.975 175.328 -0.172 0.000 1.197 58 H CA -0.616 55.399 56.048 -0.056 0.000 1.131 58 H CB 1.042 30.776 29.762 -0.046 0.000 1.849 58 H HN 0.457 nan 8.280 nan 0.000 0.555 59 T N 0.661 115.196 114.554 -0.033 0.000 2.918 59 T HA 0.257 4.607 4.350 -0.001 0.000 0.286 59 T C -0.646 173.907 174.700 -0.244 0.000 1.026 59 T CA -0.686 61.287 62.100 -0.213 0.000 1.031 59 T CB 0.644 69.454 68.868 -0.096 0.000 1.046 59 T HN 0.558 nan 8.240 nan 0.000 0.479 60 H N 1.500 120.537 119.070 -0.055 0.000 2.741 60 H HA 0.257 4.813 4.556 -0.001 0.000 0.261 60 H C 0.285 175.397 175.328 -0.360 0.000 1.365 60 H CA -0.635 55.289 56.048 -0.206 0.000 1.266 60 H CB 0.421 30.002 29.762 -0.302 0.000 1.485 60 H HN 0.484 nan 8.280 nan 0.000 0.529 61 D N 2.536 122.766 120.400 -0.285 0.000 2.219 61 D HA -0.076 4.563 4.640 -0.001 0.000 0.205 61 D C 2.015 177.715 176.300 -1.000 0.000 0.970 61 D CA 1.147 54.912 54.000 -0.393 0.000 0.851 61 D CB 0.142 40.915 40.800 -0.045 0.000 0.943 61 D HN 0.778 nan 8.370 nan 0.000 0.488 62 G N -1.070 106.746 108.800 -1.640 0.000 3.519 62 G HA2 0.459 4.419 3.960 -0.001 0.000 0.269 62 G HA3 0.459 4.419 3.960 -0.001 0.000 0.269 62 G C 0.628 175.057 174.900 -0.786 0.000 1.028 62 G CA 0.245 44.312 45.100 -1.721 0.000 0.809 62 G HN 0.477 nan 8.290 nan 0.000 0.521 63 G N -0.136 108.209 108.800 -0.759 0.000 2.758 63 G HA2 0.028 3.987 3.960 -0.001 0.000 0.686 63 G HA3 0.028 3.987 3.960 -0.001 0.000 0.686 63 G C -0.652 173.862 174.900 -0.643 0.000 1.389 63 G CA -0.088 44.380 45.100 -1.053 0.000 0.845 63 G HN 0.741 nan 8.290 nan 0.000 0.572 64 E N -0.184 119.575 120.200 -0.736 0.000 2.294 64 E HA 0.509 4.859 4.350 -0.001 0.000 0.272 64 E C -0.738 175.794 176.600 -0.114 0.000 0.896 64 E CA -0.583 55.623 56.400 -0.322 0.000 0.802 64 E CB 1.250 30.599 29.700 -0.584 0.000 1.267 64 E HN 0.672 nan 8.360 nan 0.000 0.406 65 E N 5.317 125.572 120.200 0.091 0.000 2.222 65 E HA 0.530 4.879 4.350 -0.001 0.000 0.267 65 E C -1.516 175.070 176.600 -0.024 0.000 0.884 65 E CA -0.719 55.644 56.400 -0.061 0.000 0.764 65 E CB 1.055 30.766 29.700 0.019 0.000 1.169 65 E HN 0.421 nan 8.360 nan 0.000 0.413 66 F N 1.789 121.558 119.950 -0.302 0.000 2.668 66 F HA 0.606 5.132 4.527 -0.001 0.000 0.309 66 F C -1.715 174.010 175.800 -0.126 0.000 1.117 66 F CA -1.159 56.709 58.000 -0.219 0.000 0.951 66 F CB 0.874 39.698 39.000 -0.292 0.000 1.323 66 F HN 0.218 nan 8.300 nan 0.000 0.451 67 I N 2.648 123.343 120.570 0.209 0.000 2.406 67 I HA 0.465 4.635 4.170 -0.001 0.000 0.290 67 I C -0.790 175.472 176.117 0.242 0.000 0.999 67 I CA -1.409 59.992 61.300 0.168 0.000 1.124 67 I CB 1.947 39.962 38.000 0.025 0.000 1.289 67 I HN 0.467 nan 8.210 nan 0.000 0.441 68 V N 7.071 127.131 119.914 0.244 0.000 2.427 68 V HA 0.134 4.253 4.120 -0.001 0.000 0.268 68 V C 1.074 177.268 176.094 0.166 0.000 1.046 68 V CA -0.057 62.380 62.300 0.229 0.000 0.970 68 V CB 0.885 32.873 31.823 0.275 0.000 1.001 68 V HN 0.687 nan 8.190 nan 0.000 0.476 69 L N 3.091 124.406 121.223 0.154 0.000 2.202 69 L HA 0.236 4.575 4.340 -0.001 0.000 0.205 69 L C 0.680 177.624 176.870 0.124 0.000 1.083 69 L CA 0.724 55.642 54.840 0.131 0.000 0.790 69 L CB 0.099 42.241 42.059 0.138 0.000 0.942 69 L HN 0.863 nan 8.230 nan 0.000 0.452 70 D N -1.637 118.841 120.400 0.131 0.000 2.653 70 D HA 0.412 5.051 4.640 -0.001 0.000 0.258 70 D C 0.032 176.402 176.300 0.117 0.000 1.252 70 D CA 0.429 54.498 54.000 0.115 0.000 0.777 70 D CB 1.452 42.314 40.800 0.103 0.000 1.339 70 D HN 0.073 nan 8.370 nan 0.000 0.422 71 G N -0.906 107.954 108.800 0.100 0.000 2.598 71 G HA2 0.065 4.024 3.960 -0.001 0.000 0.244 71 G HA3 0.065 4.024 3.960 -0.001 0.000 0.244 71 G C -1.048 173.922 174.900 0.117 0.000 1.302 71 G CA -0.017 45.140 45.100 0.095 0.000 0.903 71 G HN 1.292 nan 8.290 nan 0.000 0.575 72 V N 0.269 120.252 119.914 0.115 0.000 2.524 72 V HA 0.550 4.669 4.120 -0.001 0.000 0.297 72 V C -0.174 176.014 176.094 0.155 0.000 1.035 72 V CA -0.438 61.946 62.300 0.141 0.000 0.867 72 V CB 1.461 33.334 31.823 0.084 0.000 1.004 72 V HN 0.996 nan 8.190 nan 0.000 0.426 73 F N 4.234 124.236 119.950 0.088 0.000 2.382 73 F HA 0.643 5.169 4.527 -0.001 0.000 0.331 73 F C 0.259 176.173 175.800 0.190 0.000 1.121 73 F CA 0.230 58.239 58.000 0.014 0.000 1.183 73 F CB 1.098 40.072 39.000 -0.044 0.000 1.207 73 F HN 0.525 nan 8.300 nan 0.000 0.555 74 Q N 3.306 122.547 119.800 -0.932 0.000 2.389 74 Q HA 0.392 4.731 4.340 -0.001 0.000 0.277 74 Q C -1.656 173.948 176.000 -0.659 0.000 1.082 74 Q CA -0.996 54.535 55.803 -0.454 0.000 0.810 74 Q CB 2.681 31.254 28.738 -0.276 0.000 1.374 74 Q HN 0.740 nan 8.270 nan 0.000 0.422 75 D N -0.810 119.544 120.400 -0.077 0.000 2.895 75 D HA 0.022 4.661 4.640 -0.001 0.000 0.320 75 D C 0.481 176.784 176.300 0.006 0.000 1.249 75 D CA -0.591 53.374 54.000 -0.058 0.000 0.997 75 D CB 0.078 40.944 40.800 0.109 0.000 1.430 75 D HN 0.506 nan 8.370 nan 0.000 0.558 76 E N -0.393 119.779 120.200 -0.047 0.000 2.401 76 E HA -0.214 4.135 4.350 -0.001 0.000 0.199 76 E C 0.394 176.834 176.600 -0.266 0.000 1.023 76 E CA 1.149 57.442 56.400 -0.178 0.000 0.859 76 E CB -0.547 29.002 29.700 -0.251 0.000 0.780 76 E HN 0.537 nan 8.360 nan 0.000 0.523 77 H N 0.460 119.599 119.070 0.114 0.000 2.529 77 H HA 0.346 4.901 4.556 -0.001 0.000 0.277 77 H C 1.168 176.502 175.328 0.011 0.000 1.004 77 H CA 0.644 56.748 56.048 0.093 0.000 1.167 77 H CB 0.781 30.640 29.762 0.162 0.000 1.445 77 H HN 0.394 nan 8.280 nan 0.000 0.554 78 G N 0.852 109.683 108.800 0.052 0.000 2.384 78 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.200 78 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.200 78 G C -1.414 173.395 174.900 -0.152 0.000 1.205 78 G CA -0.664 44.392 45.100 -0.072 0.000 1.116 78 G HN 0.212 nan 8.290 nan 0.000 0.547 79 D N 0.127 120.366 120.400 -0.269 0.000 2.217 79 D HA 0.649 5.288 4.640 -0.001 0.000 0.248 79 D C -0.936 175.102 176.300 -0.437 0.000 1.008 79 D CA 0.158 54.041 54.000 -0.195 0.000 0.914 79 D CB 1.225 41.976 40.800 -0.082 0.000 1.182 79 D HN 0.355 nan 8.370 nan 0.000 0.451 80 Y N 0.692 121.087 120.300 0.159 0.000 2.681 80 Y HA 0.261 4.810 4.550 -0.001 0.000 0.347 80 Y C -2.173 173.843 175.900 0.194 0.000 1.029 80 Y CA -1.976 56.257 58.100 0.222 0.000 1.279 80 Y CB 1.445 40.151 38.460 0.411 0.000 1.096 80 Y HN 0.064 nan 8.280 nan 0.000 0.580 81 P HA 0.187 nan 4.420 nan 0.000 0.274 81 P C -0.064 177.338 177.300 0.171 0.000 1.256 81 P CA -0.415 62.781 63.100 0.159 0.000 0.795 81 P CB 0.911 32.666 31.700 0.092 0.000 1.038 82 A N 0.370 123.274 122.820 0.140 0.000 2.566 82 A HA 0.363 4.682 4.320 -0.001 0.000 0.245 82 A C 1.429 179.077 177.584 0.107 0.000 1.056 82 A CA 1.041 53.155 52.037 0.128 0.000 0.757 82 A CB -1.774 17.289 19.000 0.105 0.000 0.979 82 A HN 0.907 nan 8.150 nan 0.000 0.508 83 G N 2.001 110.864 108.800 0.105 0.000 2.195 83 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.224 83 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.224 83 G C 0.342 175.294 174.900 0.086 0.000 0.990 83 G CA 0.249 45.387 45.100 0.064 0.000 0.639 83 G HN 1.198 nan 8.290 nan 0.000 0.514 84 T N 0.854 115.494 114.554 0.144 0.000 2.856 84 T HA 0.517 4.867 4.350 -0.001 0.000 0.292 84 T C -0.618 174.184 174.700 0.171 0.000 0.980 84 T CA 0.005 62.211 62.100 0.175 0.000 1.091 84 T CB 1.788 70.798 68.868 0.237 0.000 0.936 84 T HN 0.464 nan 8.240 nan 0.000 0.503 85 Y N 3.043 123.358 120.300 0.026 0.000 2.377 85 Y HA 0.619 5.169 4.550 -0.001 0.000 0.339 85 Y C -1.219 174.559 175.900 -0.202 0.000 1.011 85 Y CA -0.991 57.077 58.100 -0.054 0.000 1.093 85 Y CB 1.049 39.572 38.460 0.105 0.000 1.201 85 Y HN 0.411 nan 8.280 nan 0.000 0.455 86 V N 6.931 126.143 119.914 -1.170 0.000 2.709 86 V HA 0.582 4.701 4.120 -0.001 0.000 0.308 86 V C -0.917 174.361 176.094 -1.359 0.000 1.062 86 V CA -1.062 60.489 62.300 -1.250 0.000 0.901 86 V CB 2.093 32.943 31.823 -1.623 0.000 1.003 86 V HN 0.741 nan 8.190 nan 0.000 0.425 87 R N 3.144 122.945 120.500 -1.165 0.000 2.409 87 R HA 0.514 4.853 4.340 -0.001 0.000 0.313 87 R C -1.097 174.867 176.300 -0.560 0.000 0.953 87 R CA -0.657 54.996 56.100 -0.746 0.000 0.849 87 R CB 1.444 31.279 30.300 -0.774 0.000 1.171 87 R HN 0.582 nan 8.270 nan 0.000 0.458 88 N N 4.593 122.977 118.700 -0.527 0.000 2.626 88 N HA 0.253 4.993 4.740 -0.001 0.000 0.242 88 N C -2.524 172.494 175.510 -0.821 0.000 1.005 88 N CA -1.699 50.991 53.050 -0.601 0.000 0.905 88 N CB 1.699 39.711 38.487 -0.791 0.000 1.128 88 N HN 0.296 nan 8.380 nan 0.000 0.512 89 P HA 0.329 nan 4.420 nan 0.000 0.277 89 P C -2.702 174.252 177.300 -0.576 0.000 1.271 89 P CA -1.400 61.225 63.100 -0.790 0.000 0.795 89 P CB -0.019 31.532 31.700 -0.248 0.000 1.101 90 P HA -0.076 nan 4.420 nan 0.000 0.265 90 P C 0.790 177.968 177.300 -0.205 0.000 1.187 90 P CA 1.774 64.666 63.100 -0.346 0.000 0.766 90 P CB -0.381 31.162 31.700 -0.262 0.000 0.820 91 T N -1.860 112.592 114.554 -0.168 0.000 7.013 91 T HA -0.199 4.150 4.350 -0.001 0.000 0.288 91 T C 0.352 174.998 174.700 -0.090 0.000 2.146 91 T CA 1.444 63.479 62.100 -0.107 0.000 3.498 91 T CB -2.958 65.865 68.868 -0.074 0.000 1.517 91 T HN 0.648 nan 8.240 nan 0.000 1.113 92 T N -0.106 114.399 114.554 -0.081 0.000 2.828 92 T HA 0.683 5.033 4.350 -0.001 0.000 0.290 92 T C 0.072 174.704 174.700 -0.114 0.000 1.019 92 T CA -0.010 62.062 62.100 -0.047 0.000 1.031 92 T CB 1.754 70.605 68.868 -0.028 0.000 1.001 92 T HN 0.712 nan 8.240 nan 0.000 0.531 93 S N 0.273 115.898 115.700 -0.124 0.000 2.579 93 S HA 0.719 5.188 4.470 -0.001 0.000 0.272 93 S C -0.992 173.590 174.600 -0.030 0.000 1.141 93 S CA -1.007 57.072 58.200 -0.202 0.000 0.843 93 S CB 1.485 64.617 63.200 -0.113 0.000 1.122 93 S HN 1.221 nan 8.310 nan 0.000 0.468 94 H N -2.567 116.350 119.070 -0.255 0.000 2.887 94 H HA 0.678 5.233 4.556 -0.001 0.000 0.290 94 H C -2.021 173.169 175.328 -0.230 0.000 1.429 94 H CA -1.272 54.696 56.048 -0.133 0.000 1.137 94 H CB 0.571 30.358 29.762 0.041 0.000 1.824 94 H HN 0.360 nan 8.280 nan 0.000 0.520 95 V N 2.772 122.583 119.914 -0.172 0.000 2.293 95 V HA 0.329 4.449 4.120 -0.001 0.000 0.275 95 V C -2.215 173.696 176.094 -0.305 0.000 1.021 95 V CA -1.334 60.840 62.300 -0.211 0.000 0.815 95 V CB 0.753 32.515 31.823 -0.101 0.000 1.025 95 V HN 0.551 nan 8.190 nan 0.000 0.448 96 P HA 0.659 nan 4.420 nan 0.000 0.279 96 P C -0.060 177.210 177.300 -0.050 0.000 1.252 96 P CA 0.025 62.969 63.100 -0.261 0.000 0.811 96 P CB 2.354 34.097 31.700 0.071 0.000 1.035 97 G N -1.016 107.587 108.800 -0.328 0.000 2.451 97 G HA2 0.461 4.420 3.960 -0.001 0.000 0.292 97 G HA3 0.461 4.420 3.960 -0.001 0.000 0.292 97 G C -1.796 172.883 174.900 -0.369 0.000 1.427 97 G CA -0.407 44.587 45.100 -0.178 0.000 0.792 97 G HN 0.534 nan 8.290 nan 0.000 0.498 98 S N -1.066 114.531 115.700 -0.172 0.000 2.536 98 S HA 0.555 5.024 4.470 -0.001 0.000 0.246 98 S C 0.982 175.543 174.600 -0.066 0.000 1.077 98 S CA 0.797 58.918 58.200 -0.131 0.000 1.091 98 S CB 0.684 63.852 63.200 -0.053 0.000 1.148 98 S HN 1.883 nan 8.310 nan 0.000 0.447 99 A N 3.543 126.317 122.820 -0.078 0.000 1.908 99 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 99 A C 1.694 179.262 177.584 -0.028 0.000 1.181 99 A CA 1.852 53.855 52.037 -0.056 0.000 0.627 99 A CB -0.472 18.495 19.000 -0.055 0.000 0.818 99 A HN 0.933 nan 8.150 nan 0.000 0.445 100 E N -1.488 118.705 120.200 -0.012 0.000 2.472 100 E HA 0.412 4.761 4.350 -0.001 0.000 0.196 100 E C 0.752 177.365 176.600 0.021 0.000 1.033 100 E CA 0.262 56.665 56.400 0.005 0.000 0.886 100 E CB -0.257 29.450 29.700 0.012 0.000 0.944 100 E HN 0.973 nan 8.360 nan 0.000 0.492 101 G N 0.264 109.085 108.800 0.035 0.000 2.690 101 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.686 101 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.686 101 G C -0.271 174.684 174.900 0.091 0.000 1.277 101 G CA -0.740 44.402 45.100 0.070 0.000 0.799 101 G HN 0.855 nan 8.290 nan 0.000 0.613 102 C N -1.504 117.878 119.300 0.137 0.000 3.312 102 C HA 0.941 5.400 4.460 -0.001 0.000 0.332 102 C C -0.058 175.035 174.990 0.171 0.000 1.340 102 C CA -0.170 58.936 59.018 0.147 0.000 1.265 102 C CB 1.511 29.348 27.740 0.161 0.000 1.563 102 C HN 1.559 nan 8.230 nan 0.000 0.471 103 T N 1.912 116.560 114.554 0.157 0.000 2.824 103 T HA 0.733 5.083 4.350 -0.001 0.000 0.282 103 T C -0.608 174.194 174.700 0.170 0.000 0.993 103 T CA -0.199 62.005 62.100 0.174 0.000 0.967 103 T CB 0.984 69.965 68.868 0.188 0.000 0.960 103 T HN 0.686 nan 8.240 nan 0.000 0.441 104 I N 2.242 122.906 120.570 0.157 0.000 2.689 104 I HA 0.519 4.688 4.170 -0.001 0.000 0.299 104 I C -1.122 175.078 176.117 0.138 0.000 1.059 104 I CA -1.181 60.185 61.300 0.111 0.000 1.055 104 I CB 2.365 40.328 38.000 -0.063 0.000 1.243 104 I HN 0.576 nan 8.210 nan 0.000 0.425 105 F N 6.556 126.494 119.950 -0.021 0.000 2.404 105 F HA 0.678 5.204 4.527 -0.001 0.000 0.354 105 F C -0.920 174.829 175.800 -0.084 0.000 1.122 105 F CA -0.487 57.457 58.000 -0.092 0.000 1.080 105 F CB 1.207 40.105 39.000 -0.171 0.000 1.131 105 F HN 0.147 nan 8.300 nan 0.000 0.471 106 V N 7.128 126.710 119.914 -0.554 0.000 2.709 106 V HA 0.523 4.643 4.120 -0.001 0.000 0.308 106 V C -1.388 174.430 176.094 -0.460 0.000 1.062 106 V CA -0.683 61.402 62.300 -0.359 0.000 0.901 106 V CB 2.048 33.736 31.823 -0.223 0.000 1.003 106 V HN 0.821 nan 8.190 nan 0.000 0.425 107 K N 6.592 126.851 120.400 -0.235 0.000 2.323 107 K HA 0.696 5.015 4.320 -0.001 0.000 0.259 107 K C -1.430 175.191 176.600 0.034 0.000 0.947 107 K CA -0.516 55.716 56.287 -0.093 0.000 0.819 107 K CB 2.056 34.568 32.500 0.020 0.000 1.109 107 K HN 0.575 nan 8.250 nan 0.000 0.429 108 L N 1.933 123.203 121.223 0.077 0.000 2.346 108 L HA 0.404 4.743 4.340 -0.001 0.000 0.274 108 L C -0.505 176.549 176.870 0.307 0.000 1.007 108 L CA -0.729 54.194 54.840 0.139 0.000 0.818 108 L CB 1.190 43.335 42.059 0.143 0.000 1.284 108 L HN 0.791 nan 8.230 nan 0.000 0.424 109 W N 1.824 123.186 121.300 0.103 0.000 4.435 109 W HA -0.211 4.449 4.660 -0.001 0.000 0.351 109 W C 0.789 177.400 176.519 0.154 0.000 1.319 109 W CA 0.371 57.783 57.345 0.112 0.000 0.791 109 W CB -1.179 28.322 29.460 0.068 0.000 2.419 109 W HN 0.612 nan 8.180 nan 0.000 1.406 110 Q N -1.236 118.777 119.800 0.355 0.000 2.159 110 Q HA 0.204 4.544 4.340 -0.001 0.000 0.217 110 Q C 0.221 176.337 176.000 0.193 0.000 0.818 110 Q CA -0.334 55.630 55.803 0.268 0.000 1.008 110 Q CB 0.364 29.236 28.738 0.223 0.000 1.148 110 Q HN 0.086 nan 8.270 nan 0.000 0.491 111 F N 1.493 121.451 119.950 0.014 0.000 2.377 111 F HA 0.143 4.669 4.527 -0.001 0.000 0.328 111 F C 0.931 176.728 175.800 -0.005 0.000 1.094 111 F CA -1.434 56.549 58.000 -0.029 0.000 1.093 111 F CB 0.580 39.516 39.000 -0.106 0.000 1.214 111 F HN -0.087 nan 8.300 nan 0.000 0.518 112 D N 3.246 123.735 120.400 0.149 0.000 2.455 112 D HA 0.026 4.665 4.640 -0.001 0.000 0.241 112 D C -1.782 174.581 176.300 0.104 0.000 1.138 112 D CA -1.080 52.975 54.000 0.091 0.000 0.877 112 D CB 1.587 42.394 40.800 0.010 0.000 1.187 112 D HN 0.209 nan 8.370 nan 0.000 0.451 113 P HA -0.085 nan 4.420 nan 0.000 0.221 113 P C 0.424 177.738 177.300 0.022 0.000 1.145 113 P CA 0.934 64.059 63.100 0.041 0.000 0.795 113 P CB 0.231 31.972 31.700 0.069 0.000 0.775 114 A N -1.436 121.406 122.820 0.036 0.000 2.275 114 A HA 0.028 4.348 4.320 -0.001 0.000 0.212 114 A C 0.913 178.520 177.584 0.037 0.000 1.201 114 A CA -0.005 52.049 52.037 0.028 0.000 0.843 114 A CB -0.694 18.323 19.000 0.027 0.000 0.873 114 A HN 0.040 nan 8.150 nan 0.000 0.492 115 D N 0.483 120.922 120.400 0.065 0.000 2.425 115 D HA 0.148 4.787 4.640 -0.001 0.000 0.247 115 D C 0.574 176.915 176.300 0.069 0.000 1.147 115 D CA 0.158 54.221 54.000 0.106 0.000 0.879 115 D CB 0.554 41.488 40.800 0.222 0.000 1.179 115 D HN 0.061 nan 8.370 nan 0.000 0.456 116 R N 2.368 122.909 120.500 0.069 0.000 2.600 116 R HA 0.131 4.470 4.340 -0.001 0.000 0.392 116 R C -0.214 176.124 176.300 0.064 0.000 1.032 116 R CA -0.310 55.811 56.100 0.036 0.000 1.139 116 R CB 0.190 30.504 30.300 0.022 0.000 1.400 116 R HN 0.310 nan 8.270 nan 0.000 0.566 117 T N 2.010 116.640 114.554 0.126 0.000 2.761 117 T HA 0.220 4.569 4.350 -0.001 0.000 0.296 117 T C -0.122 174.667 174.700 0.150 0.000 0.934 117 T CA 0.197 62.412 62.100 0.193 0.000 1.091 117 T CB 1.433 70.486 68.868 0.309 0.000 0.896 117 T HN 0.058 nan 8.240 nan 0.000 0.515 118 Q N 3.523 123.408 119.800 0.142 0.000 2.304 118 Q HA 0.640 4.979 4.340 -0.001 0.000 0.270 118 Q C -1.414 174.669 176.000 0.138 0.000 1.035 118 Q CA -0.870 54.925 55.803 -0.013 0.000 0.781 118 Q CB 1.059 29.756 28.738 -0.067 0.000 1.261 118 Q HN 0.712 nan 8.270 nan 0.000 0.444 119 F N -0.286 119.629 119.950 -0.059 0.000 2.858 119 F HA 0.724 5.250 4.527 -0.001 0.000 0.319 119 F C -1.554 174.218 175.800 -0.048 0.000 1.166 119 F CA -0.893 57.092 58.000 -0.025 0.000 0.899 119 F CB 0.739 39.752 39.000 0.022 0.000 1.332 119 F HN 0.408 nan 8.300 nan 0.000 0.461 120 S N 0.471 116.333 115.700 0.270 0.000 2.599 120 S HA 0.838 5.307 4.470 -0.001 0.000 0.287 120 S C -1.515 173.301 174.600 0.360 0.000 1.105 120 S CA -0.877 57.450 58.200 0.212 0.000 0.899 120 S CB 2.461 65.804 63.200 0.239 0.000 1.100 120 S HN 1.023 nan 8.310 nan 0.000 0.482 121 K N 0.753 121.345 120.400 0.321 0.000 2.543 121 K HA 0.353 4.672 4.320 -0.001 0.000 0.255 121 K C -1.153 175.574 176.600 0.211 0.000 0.934 121 K CA -0.593 55.867 56.287 0.288 0.000 0.810 121 K CB 1.656 34.406 32.500 0.416 0.000 1.315 121 K HN 0.738 nan 8.250 nan 0.000 0.433 125 A N 1.262 124.108 122.820 0.042 0.000 1.930 125 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 125 A C 1.556 179.163 177.584 0.039 0.000 1.175 125 A CA 1.453 53.514 52.037 0.040 0.000 0.627 125 A CB -0.171 18.851 19.000 0.037 0.000 0.815 125 A HN 0.024 nan 8.150 nan 0.000 0.443 126 E N -0.419 119.807 120.200 0.043 0.000 2.496 126 E HA 0.342 4.692 4.350 -0.001 0.000 0.202 126 E C -0.606 176.018 176.600 0.040 0.000 1.021 126 E CA -0.277 56.142 56.400 0.032 0.000 1.015 126 E CB 0.075 29.786 29.700 0.017 0.000 1.102 126 E HN 0.514 nan 8.360 nan 0.000 0.452 127 L N 1.277 122.539 121.223 0.064 0.000 2.601 127 L HA 0.038 4.377 4.340 -0.001 0.000 0.277 127 L C 1.178 178.064 176.870 0.027 0.000 1.219 127 L CA 0.130 55.005 54.840 0.059 0.000 0.915 127 L CB 0.243 42.351 42.059 0.082 0.000 1.160 127 L HN 0.258 nan 8.230 nan 0.000 0.494 128 G N 2.400 111.206 108.800 0.011 0.000 2.525 128 G HA2 0.557 4.516 3.960 -0.001 0.000 0.287 128 G HA3 0.557 4.516 3.960 -0.001 0.000 0.287 128 G C -0.260 174.639 174.900 -0.001 0.000 1.350 128 G CA -0.248 44.853 45.100 0.001 0.000 1.039 128 G HN 0.837 nan 8.290 nan 0.000 0.513 129 A N 0.508 123.325 122.820 -0.005 0.000 2.498 129 A HA 0.518 4.837 4.320 -0.001 0.000 0.239 129 A C -1.757 175.821 177.584 -0.011 0.000 1.068 129 A CA -0.688 51.345 52.037 -0.006 0.000 0.766 129 A CB -0.260 18.736 19.000 -0.006 0.000 1.003 129 A HN 0.476 nan 8.150 nan 0.000 0.497 130 P HA 0.278 nan 4.420 nan 0.000 0.271 130 P C -0.881 176.409 177.300 -0.017 0.000 1.216 130 P CA -0.032 63.059 63.100 -0.015 0.000 0.776 130 P CB 0.802 32.494 31.700 -0.013 0.000 0.881 131 V N 3.802 123.703 119.914 -0.021 0.000 2.376 131 V HA 0.127 4.246 4.120 -0.001 0.000 0.287 131 V C 0.566 176.647 176.094 -0.022 0.000 1.015 131 V CA -0.424 61.864 62.300 -0.021 0.000 0.834 131 V CB 0.305 32.113 31.823 -0.024 0.000 1.001 131 V HN 0.687 nan 8.190 nan 0.000 0.428 132 E N 3.764 123.953 120.200 -0.018 0.000 2.269 132 E HA -0.288 4.061 4.350 -0.001 0.000 0.223 132 E C 1.263 177.851 176.600 -0.020 0.000 1.244 132 E CA 0.600 56.990 56.400 -0.018 0.000 0.713 132 E CB -1.161 28.528 29.700 -0.019 0.000 1.178 132 E HN 1.456 nan 8.360 nan 0.000 0.370 133 G N -0.522 108.267 108.800 -0.018 0.000 2.184 133 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.264 133 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.264 133 G C 0.202 175.085 174.900 -0.027 0.000 0.975 133 G CA 0.340 45.428 45.100 -0.019 0.000 0.642 133 G HN 0.357 nan 8.290 nan 0.000 0.536 134 I N 1.625 122.175 120.570 -0.032 0.000 2.362 134 I HA 0.512 4.681 4.170 -0.001 0.000 0.289 134 I C 0.195 176.285 176.117 -0.044 0.000 0.994 134 I CA -0.667 60.606 61.300 -0.045 0.000 1.158 134 I CB 1.363 39.332 38.000 -0.051 0.000 1.315 134 I HN 0.013 nan 8.210 nan 0.000 0.451 135 S N 4.417 120.086 115.700 -0.051 0.000 2.475 135 S HA 0.668 5.137 4.470 -0.001 0.000 0.298 135 S C 0.083 174.646 174.600 -0.062 0.000 1.119 135 S CA -0.458 57.717 58.200 -0.042 0.000 1.085 135 S CB 1.703 64.890 63.200 -0.022 0.000 1.028 135 S HN 0.606 nan 8.310 nan 0.000 0.489 136 T N 1.871 116.398 114.554 -0.045 0.000 2.861 136 T HA 0.490 4.839 4.350 -0.001 0.000 0.287 136 T C -0.595 174.096 174.700 -0.014 0.000 1.003 136 T CA -0.550 61.519 62.100 -0.051 0.000 0.977 136 T CB 1.646 70.477 68.868 -0.060 0.000 0.996 136 T HN 0.432 nan 8.240 nan 0.000 0.448 137 S N 2.542 118.250 115.700 0.012 0.000 2.498 137 S HA 0.505 4.974 4.470 -0.001 0.000 0.317 137 S C -0.579 174.017 174.600 -0.008 0.000 1.090 137 S CA -0.780 57.440 58.200 0.033 0.000 1.089 137 S CB 0.298 63.563 63.200 0.108 0.000 0.997 137 S HN 0.568 nan 8.310 nan 0.000 0.470 138 L N 7.304 128.509 121.223 -0.030 0.000 2.433 138 L HA 0.369 4.708 4.340 -0.001 0.000 0.284 138 L C 0.597 177.444 176.870 -0.037 0.000 1.120 138 L CA 0.352 55.158 54.840 -0.056 0.000 0.879 138 L CB -0.177 41.843 42.059 -0.064 0.000 1.232 138 L HN 0.853 nan 8.230 nan 0.000 0.454 139 L N 3.733 124.926 121.223 -0.050 0.000 2.127 139 L HA 0.111 4.451 4.340 -0.001 0.000 0.203 139 L C 0.096 177.104 176.870 0.230 0.000 1.080 139 L CA 0.350 55.196 54.840 0.011 0.000 0.768 139 L CB -0.221 41.661 42.059 -0.295 0.000 0.924 139 L HN 0.708 nan 8.230 nan 0.000 0.444 140 H N -0.794 118.306 119.070 0.050 0.000 3.086 140 H HA 0.422 4.977 4.556 -0.001 0.000 0.353 140 H C -1.498 173.845 175.328 0.025 0.000 1.134 140 H CA -0.867 55.270 56.048 0.149 0.000 1.248 140 H CB 1.676 31.655 29.762 0.362 0.000 1.878 140 H HN 0.010 nan 8.280 nan 0.000 0.527 141 E N 3.472 123.282 120.200 -0.649 0.000 2.321 141 E HA 0.381 4.730 4.350 -0.001 0.000 0.278 141 E C -1.583 174.708 176.600 -0.516 0.000 0.902 141 E CA -0.683 55.439 56.400 -0.463 0.000 0.758 141 E CB 1.820 31.384 29.700 -0.227 0.000 1.213 141 E HN 0.737 nan 8.360 nan 0.000 0.426 142 D N 1.181 121.390 120.400 -0.318 0.000 2.895 142 D HA 0.060 4.699 4.640 -0.001 0.000 0.320 142 D C 0.572 176.809 176.300 -0.105 0.000 1.249 142 D CA -0.506 53.390 54.000 -0.174 0.000 0.997 142 D CB 0.034 40.782 40.800 -0.087 0.000 1.430 142 D HN 0.481 nan 8.370 nan 0.000 0.558 143 E N -0.508 119.640 120.200 -0.086 0.000 2.338 143 E HA -0.078 4.272 4.350 -0.001 0.000 0.197 143 E C 1.287 177.848 176.600 -0.065 0.000 1.007 143 E CA 0.608 56.971 56.400 -0.063 0.000 0.849 143 E CB -0.029 29.638 29.700 -0.054 0.000 0.774 143 E HN 0.309 nan 8.360 nan 0.000 0.506 144 R N 0.653 121.062 120.500 -0.152 0.000 2.167 144 R HA 0.129 4.468 4.340 -0.001 0.000 0.201 144 R C 0.710 177.055 176.300 0.076 0.000 1.024 144 R CA 0.886 56.872 56.100 -0.190 0.000 1.053 144 R CB 0.320 30.213 30.300 -0.679 0.000 0.987 144 R HN 0.328 nan 8.270 nan 0.000 0.493 145 E N -0.079 120.136 120.200 0.024 0.000 2.413 145 E HA 0.348 4.698 4.350 -0.001 0.000 0.277 145 E C -1.414 175.181 176.600 -0.009 0.000 0.958 145 E CA -0.886 55.551 56.400 0.062 0.000 0.779 145 E CB 2.314 32.064 29.700 0.084 0.000 1.278 145 E HN -0.264 nan 8.360 nan 0.000 0.456 146 T N 1.233 115.768 114.554 -0.032 0.000 2.840 146 T HA 0.403 4.753 4.350 -0.001 0.000 0.287 146 T C -0.965 173.641 174.700 -0.155 0.000 0.991 146 T CA -0.570 61.476 62.100 -0.089 0.000 0.964 146 T CB 1.303 70.120 68.868 -0.084 0.000 0.954 146 T HN 0.352 nan 8.240 nan 0.000 0.438 147 V N 4.249 124.065 119.914 -0.164 0.000 2.417 147 V HA 0.766 4.885 4.120 -0.001 0.000 0.291 147 V C 0.333 176.220 176.094 -0.344 0.000 1.024 147 V CA -0.778 61.324 62.300 -0.329 0.000 0.861 147 V CB 1.480 33.198 31.823 -0.175 0.000 0.985 147 V HN 1.085 nan 8.190 nan 0.000 0.436 148 T N 0.571 114.847 114.554 -0.464 0.000 2.906 148 T HA 0.647 4.996 4.350 -0.001 0.000 0.295 148 T C -0.960 173.590 174.700 -0.250 0.000 1.075 148 T CA -0.762 61.167 62.100 -0.285 0.000 1.005 148 T CB 1.945 70.687 68.868 -0.209 0.000 1.136 148 T HN 0.741 nan 8.240 nan 0.000 0.498 149 H N 0.939 119.909 119.070 -0.167 0.000 2.459 149 H HA 0.668 5.223 4.556 -0.001 0.000 0.332 149 H C -0.549 174.747 175.328 -0.054 0.000 1.094 149 H CA -0.816 55.195 56.048 -0.062 0.000 1.224 149 H CB 0.833 30.603 29.762 0.013 0.000 1.449 149 H HN 0.429 nan 8.280 nan 0.000 0.484 150 R N 4.175 124.385 120.500 -0.482 0.000 2.534 150 R HA 0.281 4.621 4.340 -0.001 0.000 0.301 150 R C -0.825 175.197 176.300 -0.465 0.000 0.961 150 R CA -0.872 55.005 56.100 -0.371 0.000 0.871 150 R CB 1.618 31.795 30.300 -0.206 0.000 1.170 150 R HN 0.671 nan 8.270 nan 0.000 0.446 151 K N 3.338 123.557 120.400 -0.301 0.000 2.235 151 K HA 0.390 4.710 4.320 -0.001 0.000 0.266 151 K C -1.064 175.478 176.600 -0.096 0.000 0.980 151 K CA -0.677 55.508 56.287 -0.170 0.000 0.849 151 K CB 0.826 33.276 32.500 -0.084 0.000 1.098 151 K HN 0.286 nan 8.250 nan 0.000 0.445 152 L N 4.223 125.405 121.223 -0.069 0.000 2.305 152 L HA 0.314 4.653 4.340 -0.001 0.000 0.284 152 L C 0.094 176.949 176.870 -0.025 0.000 1.013 152 L CA -0.622 54.190 54.840 -0.046 0.000 0.819 152 L CB 1.460 43.493 42.059 -0.044 0.000 1.227 152 L HN 0.599 nan 8.230 nan 0.000 0.417 153 E N 3.221 123.410 120.200 -0.019 0.000 2.409 153 E HA 0.166 4.515 4.350 -0.001 0.000 0.257 153 E C -2.225 174.370 176.600 -0.008 0.000 1.150 153 E CA -1.991 54.403 56.400 -0.010 0.000 0.942 153 E CB -0.093 29.602 29.700 -0.009 0.000 0.979 153 E HN 0.263 nan 8.360 nan 0.000 0.447 154 P HA 0.017 nan 4.420 nan 0.000 0.264 154 P C 0.663 177.960 177.300 -0.005 0.000 1.193 154 P CA 1.195 64.294 63.100 -0.002 0.000 0.763 154 P CB 0.327 32.028 31.700 0.001 0.000 0.810 155 G N 2.039 110.836 108.800 -0.006 0.000 2.205 155 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.261 155 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.261 155 G C 0.456 175.349 174.900 -0.011 0.000 0.980 155 G CA 0.060 45.156 45.100 -0.007 0.000 0.632 155 G HN 0.859 nan 8.290 nan 0.000 0.533 156 A N 0.119 122.930 122.820 -0.014 0.000 2.440 156 A HA 0.563 4.882 4.320 -0.001 0.000 0.251 156 A C 0.442 178.013 177.584 -0.021 0.000 1.089 156 A CA 0.352 52.378 52.037 -0.018 0.000 0.779 156 A CB 0.338 19.325 19.000 -0.022 0.000 1.022 156 A HN 0.614 nan 8.150 nan 0.000 0.492 157 N N 2.157 120.844 118.700 -0.023 0.000 2.392 157 N HA 0.396 5.135 4.740 -0.001 0.000 0.283 157 N C -1.804 173.688 175.510 -0.031 0.000 1.003 157 N CA -0.490 52.545 53.050 -0.025 0.000 0.892 157 N CB 1.327 39.801 38.487 -0.021 0.000 1.193 157 N HN 0.493 nan 8.380 nan 0.000 0.487 158 L N 3.305 124.507 121.223 -0.036 0.000 2.287 158 L HA 0.487 4.826 4.340 -0.001 0.000 0.287 158 L C -0.665 176.182 176.870 -0.039 0.000 1.022 158 L CA -0.083 54.732 54.840 -0.042 0.000 0.814 158 L CB 1.235 43.262 42.059 -0.053 0.000 1.217 158 L HN 0.434 nan 8.230 nan 0.000 0.420 159 T N 3.646 118.178 114.554 -0.036 0.000 2.786 159 T HA 0.481 4.830 4.350 -0.001 0.000 0.283 159 T C -0.695 173.983 174.700 -0.036 0.000 0.992 159 T CA -0.354 61.725 62.100 -0.033 0.000 0.954 159 T CB 1.112 69.963 68.868 -0.028 0.000 0.934 159 T HN 0.622 nan 8.240 nan 0.000 0.440 160 S N 2.304 117.982 115.700 -0.038 0.000 2.502 160 S HA 0.384 4.853 4.470 -0.001 0.000 0.304 160 S C 0.149 174.730 174.600 -0.031 0.000 1.097 160 S CA -0.689 57.488 58.200 -0.038 0.000 1.045 160 S CB 1.031 64.203 63.200 -0.046 0.000 1.019 160 S HN 0.720 nan 8.310 nan 0.000 0.481 161 E N 2.535 122.719 120.200 -0.028 0.000 2.569 161 E HA 0.298 4.647 4.350 -0.001 0.000 0.205 161 E C 0.247 176.835 176.600 -0.021 0.000 1.006 161 E CA -0.395 55.992 56.400 -0.023 0.000 0.985 161 E CB 0.894 30.581 29.700 -0.021 0.000 1.060 161 E HN 0.714 nan 8.360 nan 0.000 0.460 162 A N 1.452 124.259 122.820 -0.022 0.000 2.531 162 A HA 0.383 4.703 4.320 -0.001 0.000 0.236 162 A C 0.559 178.138 177.584 -0.009 0.000 1.062 162 A CA 0.156 52.184 52.037 -0.015 0.000 0.760 162 A CB 0.245 19.235 19.000 -0.017 0.000 0.995 162 A HN 0.307 nan 8.150 nan 0.000 0.501 163 A N 1.074 123.892 122.820 -0.003 0.000 2.322 163 A HA 0.586 4.905 4.320 -0.001 0.000 0.269 163 A C 1.410 178.995 177.584 0.001 0.000 1.094 163 A CA 0.382 52.416 52.037 -0.006 0.000 0.807 163 A CB -0.227 18.771 19.000 -0.004 0.000 1.047 163 A HN 2.787 nan 8.150 nan 0.000 0.487 164 G N -0.237 108.548 108.800 -0.025 0.000 2.160 164 G HA2 0.381 4.340 3.960 -0.001 0.000 0.244 164 G HA3 0.381 4.340 3.960 -0.001 0.000 0.244 164 G C 1.383 176.248 174.900 -0.059 0.000 1.022 164 G CA 0.651 45.722 45.100 -0.048 0.000 0.741 164 G HN 3.124 nan 8.290 nan 0.000 0.508 165 G N -1.483 107.287 108.800 -0.049 0.000 2.675 165 G HA2 0.261 4.220 3.960 -0.001 0.000 0.686 165 G HA3 0.261 4.220 3.960 -0.001 0.000 0.686 165 G C -0.634 174.276 174.900 0.016 0.000 1.215 165 G CA -0.274 44.786 45.100 -0.067 0.000 0.777 165 G HN 1.330 nan 8.290 nan 0.000 0.638 166 I N 0.818 121.408 120.570 0.034 0.000 2.534 166 I HA 0.553 4.722 4.170 -0.001 0.000 0.288 166 I C -0.205 175.963 176.117 0.085 0.000 1.077 166 I CA -0.604 60.739 61.300 0.071 0.000 1.051 166 I CB 2.306 40.304 38.000 -0.004 0.000 1.234 166 I HN 0.724 nan 8.210 nan 0.000 0.425 167 E N 5.735 126.028 120.200 0.155 0.000 2.256 167 E HA 0.706 5.055 4.350 -0.001 0.000 0.268 167 E C -1.918 174.726 176.600 0.074 0.000 0.877 167 E CA -0.593 55.884 56.400 0.128 0.000 0.757 167 E CB 2.619 32.587 29.700 0.445 0.000 1.183 167 E HN 0.345 nan 8.360 nan 0.000 0.418 168 V N 4.577 124.495 119.914 0.008 0.000 2.709 168 V HA 0.444 4.563 4.120 -0.001 0.000 0.308 168 V C -1.002 175.174 176.094 0.138 0.000 1.062 168 V CA -0.887 61.454 62.300 0.068 0.000 0.901 168 V CB 1.780 33.593 31.823 -0.017 0.000 1.003 168 V HN 0.629 nan 8.190 nan 0.000 0.425 169 L N 5.269 126.631 121.223 0.233 0.000 2.325 169 L HA 0.655 4.994 4.340 -0.001 0.000 0.281 169 L C -0.421 176.511 176.870 0.105 0.000 1.004 169 L CA -0.148 54.764 54.840 0.120 0.000 0.823 169 L CB 1.906 43.838 42.059 -0.211 0.000 1.236 169 L HN 0.472 nan 8.230 nan 0.000 0.415 170 V N 7.042 127.008 119.914 0.087 0.000 2.439 170 V HA 0.086 4.205 4.120 -0.001 0.000 0.271 170 V C 1.205 177.345 176.094 0.078 0.000 1.040 170 V CA 0.029 62.374 62.300 0.075 0.000 1.002 170 V CB 0.733 32.593 31.823 0.061 0.000 1.000 170 V HN 0.815 nan 8.190 nan 0.000 0.477 171 L N 2.360 123.640 121.223 0.095 0.000 2.298 171 L HA 0.352 4.692 4.340 -0.001 0.000 0.209 171 L C 0.587 177.514 176.870 0.096 0.000 1.084 171 L CA 0.805 55.709 54.840 0.106 0.000 0.816 171 L CB 0.154 42.311 42.059 0.163 0.000 0.967 171 L HN 0.641 nan 8.230 nan 0.000 0.460 172 D N -2.310 118.141 120.400 0.085 0.000 2.648 172 D HA 0.465 5.105 4.640 -0.001 0.000 0.244 172 D C -0.021 176.311 176.300 0.053 0.000 1.244 172 D CA 0.750 54.793 54.000 0.071 0.000 0.772 172 D CB 1.631 42.480 40.800 0.080 0.000 1.379 172 D HN 0.116 nan 8.370 nan 0.000 0.428 173 G N 1.736 110.563 108.800 0.045 0.000 2.564 173 G HA2 0.009 3.968 3.960 -0.001 0.000 0.273 173 G HA3 0.009 3.968 3.960 -0.001 0.000 0.273 173 G C -0.646 174.273 174.900 0.031 0.000 1.242 173 G CA 0.853 45.974 45.100 0.034 0.000 0.951 173 G HN 1.070 nan 8.290 nan 0.000 0.564 174 D N -2.410 118.003 120.400 0.022 0.000 2.623 174 D HA 0.609 5.248 4.640 -0.001 0.000 0.241 174 D C -0.397 175.909 176.300 0.010 0.000 1.241 174 D CA -0.174 53.837 54.000 0.019 0.000 0.788 174 D CB 1.808 42.620 40.800 0.019 0.000 1.413 174 D HN 1.575 nan 8.370 nan 0.000 0.429 175 V N -2.008 117.911 119.914 0.008 0.000 2.789 175 V HA 0.806 4.925 4.120 -0.001 0.000 0.311 175 V C -0.420 175.673 176.094 -0.001 0.000 1.073 175 V CA -0.664 61.636 62.300 -0.001 0.000 0.921 175 V CB 1.647 33.466 31.823 -0.007 0.000 1.009 175 V HN 0.709 nan 8.190 nan 0.000 0.426 176 T N 3.597 118.148 114.554 -0.004 0.000 2.771 176 T HA 0.665 5.014 4.350 -0.001 0.000 0.291 176 T C -0.351 174.343 174.700 -0.011 0.000 0.954 176 T CA -0.221 61.876 62.100 -0.005 0.000 1.045 176 T CB 1.170 70.035 68.868 -0.005 0.000 0.917 176 T HN 0.777 nan 8.240 nan 0.000 0.484 177 V N 4.923 124.830 119.914 -0.012 0.000 2.569 177 V HA 0.371 4.491 4.120 -0.001 0.000 0.301 177 V C 0.027 176.112 176.094 -0.016 0.000 1.044 177 V CA -1.176 61.114 62.300 -0.018 0.000 0.874 177 V CB 1.552 33.360 31.823 -0.024 0.000 1.002 177 V HN 0.969 nan 8.190 nan 0.000 0.424 178 N N 3.934 122.624 118.700 -0.017 0.000 2.725 178 N HA -0.188 4.551 4.740 -0.001 0.000 0.251 178 N C 0.315 175.818 175.510 -0.011 0.000 1.031 178 N CA 1.228 54.270 53.050 -0.015 0.000 0.720 178 N CB -0.654 37.822 38.487 -0.018 0.000 0.930 178 N HN 0.983 nan 8.380 nan 0.000 0.543 179 D N -1.686 118.709 120.400 -0.009 0.000 3.079 179 D HA -0.210 4.429 4.640 -0.001 0.000 0.214 179 D C 0.114 176.412 176.300 -0.004 0.000 1.145 179 D CA 1.520 55.517 54.000 -0.006 0.000 0.958 179 D CB -0.835 39.962 40.800 -0.005 0.000 1.117 179 D HN 0.790 nan 8.370 nan 0.000 0.416 180 E N 0.154 120.352 120.200 -0.004 0.000 2.187 180 E HA 0.437 4.787 4.350 -0.001 0.000 0.268 180 E C -0.598 176.003 176.600 0.002 0.000 0.896 180 E CA -0.728 55.672 56.400 -0.000 0.000 0.766 180 E CB 1.799 31.499 29.700 -0.001 0.000 1.142 180 E HN -0.142 nan 8.360 nan 0.000 0.408 181 V N 6.078 125.995 119.914 0.006 0.000 2.408 181 V HA 0.183 4.302 4.120 -0.001 0.000 0.267 181 V C 0.006 176.108 176.094 0.014 0.000 1.047 181 V CA -0.270 62.035 62.300 0.009 0.000 0.937 181 V CB 0.539 32.368 31.823 0.010 0.000 0.999 181 V HN 0.596 nan 8.190 nan 0.000 0.472 182 L N 5.753 126.985 121.223 0.015 0.000 2.277 182 L HA 0.601 4.940 4.340 -0.001 0.000 0.284 182 L C 0.921 177.809 176.870 0.029 0.000 1.028 182 L CA -0.123 54.731 54.840 0.024 0.000 0.835 182 L CB 1.077 43.148 42.059 0.020 0.000 1.215 182 L HN 0.745 nan 8.230 nan 0.000 0.425 183 G N 2.351 111.172 108.800 0.035 0.000 2.532 183 G HA2 0.317 4.276 3.960 -0.001 0.000 0.291 183 G HA3 0.317 4.276 3.960 -0.001 0.000 0.291 183 G C -0.319 174.611 174.900 0.050 0.000 1.349 183 G CA -0.754 44.369 45.100 0.039 0.000 1.038 183 G HN 0.620 nan 8.290 nan 0.000 0.518 184 R N 0.108 120.639 120.500 0.053 0.000 2.537 184 R HA -0.055 4.285 4.340 -0.001 0.000 0.281 184 R C 0.266 176.607 176.300 0.068 0.000 0.988 184 R CA 0.825 56.962 56.100 0.062 0.000 1.077 184 R CB -0.090 30.247 30.300 0.063 0.000 0.932 184 R HN 0.659 nan 8.270 nan 0.000 0.409 185 N N -0.129 118.617 118.700 0.076 0.000 2.965 185 N HA -0.195 4.545 4.740 -0.001 0.000 0.232 185 N C -0.843 174.731 175.510 0.108 0.000 0.913 185 N CA 1.312 54.413 53.050 0.085 0.000 0.981 185 N CB -1.403 37.129 38.487 0.074 0.000 1.077 185 N HN 0.687 nan 8.380 nan 0.000 0.589 186 A N -0.187 122.696 122.820 0.106 0.000 2.477 186 A HA 0.367 4.686 4.320 -0.001 0.000 0.246 186 A C -0.027 177.687 177.584 0.217 0.000 1.078 186 A CA 0.170 52.288 52.037 0.136 0.000 0.770 186 A CB 0.174 19.226 19.000 0.088 0.000 1.011 186 A HN 0.369 nan 8.150 nan 0.000 0.494 187 W N 2.682 124.009 121.300 0.044 0.000 2.702 187 W HA 0.594 5.253 4.660 -0.001 0.000 0.331 187 W C -1.684 174.884 176.519 0.082 0.000 1.049 187 W CA -0.919 56.473 57.345 0.078 0.000 1.230 187 W CB 1.643 31.178 29.460 0.125 0.000 1.408 187 W HN 0.601 nan 8.180 nan 0.000 0.492 188 L N 6.495 127.415 121.223 -0.505 0.000 2.436 188 L HA 0.626 4.965 4.340 -0.001 0.000 0.268 188 L C -1.242 175.180 176.870 -0.748 0.000 0.974 188 L CA -0.851 53.700 54.840 -0.483 0.000 0.826 188 L CB 1.791 43.727 42.059 -0.206 0.000 1.291 188 L HN 0.541 nan 8.230 nan 0.000 0.406 189 R N 5.360 125.462 120.500 -0.663 0.000 2.502 189 R HA 0.688 5.028 4.340 -0.001 0.000 0.300 189 R C -1.953 174.224 176.300 -0.204 0.000 0.984 189 R CA -0.612 55.226 56.100 -0.438 0.000 0.882 189 R CB 1.211 31.207 30.300 -0.507 0.000 1.180 189 R HN 0.752 nan 8.270 nan 0.000 0.444 190 L N 6.273 127.429 121.223 -0.111 0.000 2.322 190 L HA 0.580 4.920 4.340 -0.001 0.000 0.281 190 L C -2.005 174.843 176.870 -0.037 0.000 1.014 190 L CA -2.273 52.526 54.840 -0.068 0.000 0.815 190 L CB 2.079 44.102 42.059 -0.059 0.000 1.247 190 L HN 0.485 nan 8.230 nan 0.000 0.421 191 P HA 0.061 nan 4.420 nan 0.000 0.272 191 P C -0.747 176.540 177.300 -0.023 0.000 1.240 191 P CA -0.460 62.636 63.100 -0.008 0.000 0.791 191 P CB 0.514 32.214 31.700 -0.001 0.000 0.978 192 E N 0.045 120.228 120.200 -0.028 0.000 2.529 192 E HA 0.172 4.521 4.350 -0.001 0.000 0.259 192 E C 1.154 177.736 176.600 -0.030 0.000 0.966 192 E CA 1.071 57.448 56.400 -0.039 0.000 0.937 192 E CB -0.503 29.165 29.700 -0.053 0.000 0.923 192 E HN 0.825 nan 8.360 nan 0.000 0.468 193 G N 3.336 112.119 108.800 -0.028 0.000 2.234 193 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.235 193 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.235 193 G C 0.212 175.098 174.900 -0.023 0.000 0.997 193 G CA 0.192 45.278 45.100 -0.024 0.000 0.623 193 G HN 0.577 nan 8.290 nan 0.000 0.514 194 E N 1.275 121.460 120.200 -0.024 0.000 2.259 194 E HA 0.611 4.960 4.350 -0.001 0.000 0.281 194 E C 0.803 177.387 176.600 -0.026 0.000 1.037 194 E CA 0.029 56.414 56.400 -0.025 0.000 0.854 194 E CB 0.663 30.346 29.700 -0.028 0.000 1.051 194 E HN 0.696 nan 8.360 nan 0.000 0.409 195 A N 4.225 127.030 122.820 -0.025 0.000 2.386 195 A HA 0.279 4.598 4.320 -0.001 0.000 0.248 195 A C -0.643 176.923 177.584 -0.030 0.000 1.082 195 A CA -0.480 51.541 52.037 -0.026 0.000 0.789 195 A CB 0.467 19.453 19.000 -0.024 0.000 1.025 195 A HN 0.604 nan 8.150 nan 0.000 0.490 196 L N 1.890 123.093 121.223 -0.033 0.000 2.282 196 L HA 0.643 4.982 4.340 -0.001 0.000 0.288 196 L C 0.080 176.930 176.870 -0.034 0.000 1.033 196 L CA 0.330 55.148 54.840 -0.037 0.000 0.807 196 L CB 1.699 43.732 42.059 -0.043 0.000 1.209 196 L HN 0.531 nan 8.230 nan 0.000 0.423 197 S N 4.367 120.048 115.700 -0.031 0.000 2.756 197 S HA 0.877 5.346 4.470 -0.001 0.000 0.303 197 S C -0.872 173.712 174.600 -0.027 0.000 1.135 197 S CA -0.168 58.015 58.200 -0.028 0.000 1.066 197 S CB 0.681 63.867 63.200 -0.024 0.000 1.008 197 S HN 1.009 nan 8.310 nan 0.000 0.482 198 A N 4.049 126.851 122.820 -0.029 0.000 2.319 198 A HA 0.744 5.063 4.320 -0.001 0.000 0.310 198 A C -0.268 177.301 177.584 -0.024 0.000 1.152 198 A CA -0.609 51.412 52.037 -0.027 0.000 0.783 198 A CB 1.242 20.223 19.000 -0.031 0.000 1.184 198 A HN 0.626 nan 8.150 nan 0.000 0.474 199 T N 2.263 116.806 114.554 -0.019 0.000 2.786 199 T HA 0.605 4.954 4.350 -0.001 0.000 0.283 199 T C 0.408 175.101 174.700 -0.012 0.000 0.992 199 T CA 0.046 62.136 62.100 -0.016 0.000 0.954 199 T CB 1.423 70.284 68.868 -0.013 0.000 0.934 199 T HN 1.115 nan 8.240 nan 0.000 0.440 200 A N 2.897 125.709 122.820 -0.013 0.000 2.445 200 A HA 0.666 4.986 4.320 -0.001 0.000 0.242 200 A C 1.043 178.625 177.584 -0.004 0.000 1.075 200 A CA -0.159 51.873 52.037 -0.009 0.000 0.777 200 A CB -0.057 18.936 19.000 -0.011 0.000 1.013 200 A HN 0.947 nan 8.150 nan 0.000 0.493 201 G N -0.464 108.336 108.800 0.001 0.000 2.494 201 G HA2 0.456 4.415 3.960 -0.001 0.000 0.270 201 G HA3 0.456 4.415 3.960 -0.001 0.000 0.270 201 G C 1.189 176.092 174.900 0.004 0.000 1.423 201 G CA 0.204 45.306 45.100 0.003 0.000 1.055 201 G HN 1.381 nan 8.290 nan 0.000 0.536 202 A N -0.982 121.842 122.820 0.006 0.000 2.019 202 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 202 A C 2.196 179.785 177.584 0.009 0.000 1.164 202 A CA 1.033 53.074 52.037 0.007 0.000 0.644 202 A CB -0.145 18.859 19.000 0.008 0.000 0.805 202 A HN 0.358 nan 8.150 nan 0.000 0.449 203 R N -0.787 119.720 120.500 0.011 0.000 2.334 203 R HA 0.272 4.611 4.340 -0.001 0.000 0.216 203 R C 1.087 177.396 176.300 0.014 0.000 0.905 203 R CA 0.635 56.744 56.100 0.014 0.000 1.064 203 R CB -0.743 29.568 30.300 0.019 0.000 1.046 203 R HN 0.651 nan 8.270 nan 0.000 0.508 204 G N 0.788 109.593 108.800 0.009 0.000 2.693 204 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.226 204 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.226 204 G C -0.802 174.102 174.900 0.007 0.000 1.354 204 G CA -0.390 44.713 45.100 0.005 0.000 0.873 204 G HN 0.558 nan 8.290 nan 0.000 0.562 205 A N -0.904 121.917 122.820 0.001 0.000 2.601 205 A HA 0.838 5.157 4.320 -0.001 0.000 0.291 205 A C -0.725 176.853 177.584 -0.009 0.000 1.075 205 A CA 0.030 52.070 52.037 0.004 0.000 0.671 205 A CB 1.506 20.505 19.000 -0.002 0.000 1.277 205 A HN 1.049 nan 8.150 nan 0.000 0.417 206 K N 0.707 121.114 120.400 0.011 0.000 2.443 206 K HA 0.724 5.043 4.320 -0.001 0.000 0.252 206 K C -1.033 175.583 176.600 0.025 0.000 0.933 206 K CA -0.366 55.917 56.287 -0.007 0.000 0.792 206 K CB 2.388 34.958 32.500 0.116 0.000 1.185 206 K HN 0.782 nan 8.250 nan 0.000 0.425 207 I N -1.948 118.600 120.570 -0.037 0.000 2.969 207 I HA 0.651 4.820 4.170 -0.001 0.000 0.307 207 I C -1.212 174.995 176.117 0.150 0.000 1.149 207 I CA -0.949 60.385 61.300 0.055 0.000 1.008 207 I CB 1.702 39.706 38.000 0.006 0.000 1.232 207 I HN 0.786 nan 8.210 nan 0.000 0.435 211 T N -0.320 114.197 114.554 -0.062 0.000 2.907 211 T HA 0.716 5.066 4.350 -0.001 0.000 0.292 211 T C 0.800 175.627 174.700 0.212 0.000 1.043 211 T CA 0.436 62.604 62.100 0.114 0.000 1.003 211 T CB 1.771 70.648 68.868 0.016 0.000 1.084 211 T HN 1.115 nan 8.240 nan 0.000 0.483 212 G N 1.851 110.790 108.800 0.232 0.000 2.234 212 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.235 212 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.235 212 G C 0.897 175.975 174.900 0.297 0.000 0.997 212 G CA 0.786 46.014 45.100 0.213 0.000 0.623 212 G HN 1.307 nan 8.290 nan 0.000 0.514 213 H N 0.831 119.995 119.070 0.157 0.000 2.529 213 H HA 0.284 4.839 4.556 -0.001 0.000 0.277 213 H C 2.424 177.829 175.328 0.129 0.000 0.999 213 H CA 0.923 57.100 56.048 0.215 0.000 1.256 213 H CB -0.561 29.301 29.762 0.167 0.000 1.402 213 H HN 0.424 nan 8.280 nan 0.000 0.566 214 L N 0.525 121.550 121.223 -0.330 0.000 2.478 214 L HA 0.048 4.387 4.340 -0.001 0.000 0.223 214 L C 2.279 178.979 176.870 -0.283 0.000 1.140 214 L CA 0.450 55.083 54.840 -0.345 0.000 0.842 214 L CB -0.182 41.702 42.059 -0.293 0.000 0.953 214 L HN 0.162 nan 8.230 nan 0.000 0.452 215 R N -0.408 119.902 120.500 -0.317 0.000 2.280 215 R HA -0.044 4.296 4.340 -0.001 0.000 0.207 215 R C 0.526 176.307 176.300 -0.865 0.000 1.043 215 R CA 0.906 56.628 56.100 -0.630 0.000 1.006 215 R CB 0.059 29.829 30.300 -0.883 0.000 0.885 215 R HN 0.224 nan 8.270 nan 0.000 0.467 216 F N -0.557 119.355 119.950 -0.063 0.000 2.791 216 F HA 0.208 4.735 4.527 -0.001 0.000 0.316 216 F C 0.059 175.825 175.800 -0.056 0.000 1.134 216 F CA -0.809 57.173 58.000 -0.030 0.000 1.222 216 F CB 0.600 39.611 39.000 0.018 0.000 1.034 216 F HN -0.334 nan 8.300 nan 0.000 0.516 217 V N 1.788 121.654 119.914 -0.079 0.000 2.509 217 V HA 0.112 4.231 4.120 -0.001 0.000 0.297 217 V C 0.401 176.464 176.094 -0.050 0.000 1.014 217 V CA 0.162 62.352 62.300 -0.184 0.000 1.127 217 V CB 0.039 31.523 31.823 -0.565 0.000 0.925 217 V HN 0.211 nan 8.190 nan 0.000 0.480 218 R N 2.298 122.815 120.500 0.027 0.000 2.673 218 R HA 0.501 4.840 4.340 -0.001 0.000 0.281 218 R C -0.330 176.006 176.300 0.060 0.000 0.991 218 R CA -0.875 55.264 56.100 0.064 0.000 0.896 218 R CB 2.142 32.517 30.300 0.125 0.000 1.201 218 R HN 0.802 nan 8.270 nan 0.000 0.457 219 T N 4.518 119.088 114.554 0.027 0.000 2.851 219 T HA 0.272 4.621 4.350 -0.001 0.000 0.298 219 T C -2.154 172.497 174.700 -0.082 0.000 0.977 219 T CA -0.935 61.151 62.100 -0.023 0.000 1.126 219 T CB 0.840 69.692 68.868 -0.026 0.000 0.916 219 T HN 0.335 nan 8.240 nan 0.000 0.529 220 P HA 0.286 nan 4.420 nan 0.000 0.261 220 P C 0.175 177.285 177.300 -0.318 0.000 1.183 220 P CA 0.303 63.080 63.100 -0.539 0.000 0.761 220 P CB 0.178 31.069 31.700 -1.348 0.000 0.785 221 E N 0.000 120.126 120.200 -0.123 0.000 2.725 221 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 221 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 221 E CB 0.000 29.726 29.700 0.044 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440