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 2i60_1_R DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE ITILDVAHYA PHLQGRVTIT ADKSTSTVYL ELRSDDTAVY FcAGVYEGEL DATA SEQUENCE KHWGQGTLVT VSSASTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.547 176.600 -0.088 0.000 1.382 1 E CA 0.000 56.373 56.400 -0.046 0.000 0.976 1 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 2 V N 3.747 123.565 119.914 -0.161 0.000 2.420 2 V HA 0.138 4.256 4.120 -0.003 0.000 0.274 2 V C 0.011 175.967 176.094 -0.231 0.000 1.003 2 V CA 0.943 63.062 62.300 -0.302 0.000 1.092 2 V CB -0.424 31.005 31.823 -0.657 0.000 1.002 2 V HN 0.215 nan 8.190 nan 0.000 0.473 3 Q N 5.135 124.854 119.800 -0.134 0.000 2.331 3 Q HA 0.611 4.950 4.340 -0.003 0.000 0.272 3 Q C -1.323 174.667 176.000 -0.015 0.000 1.062 3 Q CA -0.798 54.977 55.803 -0.046 0.000 0.806 3 Q CB 3.033 31.762 28.738 -0.015 0.000 1.312 3 Q HN 0.589 nan 8.270 nan 0.000 0.431 4 L N 2.180 123.421 121.223 0.030 0.000 2.280 4 L HA 0.587 4.925 4.340 -0.003 0.000 0.287 4 L C -0.667 176.229 176.870 0.043 0.000 1.023 4 L CA -0.974 53.892 54.840 0.042 0.000 0.819 4 L CB 1.416 43.511 42.059 0.060 0.000 1.212 4 L HN 0.273 nan 8.230 nan 0.000 0.420 5 V N 3.096 123.023 119.914 0.021 0.000 2.448 5 V HA 0.343 4.461 4.120 -0.003 0.000 0.295 5 V C 0.052 176.159 176.094 0.023 0.000 1.025 5 V CA -0.668 61.649 62.300 0.027 0.000 0.859 5 V CB 1.850 33.680 31.823 0.013 0.000 0.988 5 V HN 0.726 nan 8.190 nan 0.000 0.431 6 E N 1.811 122.041 120.200 0.050 0.000 2.254 6 E HA 0.500 4.849 4.350 -0.003 0.000 0.261 6 E C 0.029 176.666 176.600 0.061 0.000 1.051 6 E CA -0.514 55.927 56.400 0.068 0.000 0.902 6 E CB 1.493 31.258 29.700 0.108 0.000 1.168 6 E HN 0.806 nan 8.360 nan 0.000 0.423 7 S N -0.065 115.681 115.700 0.076 0.000 2.589 7 S HA 0.294 4.762 4.470 -0.003 0.000 0.265 7 S C 0.686 175.317 174.600 0.052 0.000 1.342 7 S CA -0.589 57.646 58.200 0.058 0.000 1.005 7 S CB 0.876 64.115 63.200 0.066 0.000 0.909 7 S HN 0.606 nan 8.310 nan 0.000 0.555 8 G N 0.060 108.881 108.800 0.035 0.000 2.716 8 G HA2 0.484 4.442 3.960 -0.003 0.000 0.251 8 G HA3 0.484 4.442 3.960 -0.003 0.000 0.251 8 G C 0.336 175.251 174.900 0.025 0.000 1.224 8 G CA -0.430 44.685 45.100 0.025 0.000 0.891 8 G HN 1.227 nan 8.290 nan 0.000 0.561 9 A N -0.427 122.401 122.820 0.014 0.000 2.366 9 A HA 0.596 4.915 4.320 -0.003 0.000 0.250 9 A C 0.397 177.986 177.584 0.009 0.000 1.099 9 A CA 0.029 52.072 52.037 0.011 0.000 0.794 9 A CB 0.238 19.235 19.000 -0.005 0.000 1.056 9 A HN 0.786 nan 8.150 nan 0.000 0.499 10 E N -0.772 119.436 120.200 0.013 0.000 2.392 10 E HA 0.542 4.891 4.350 -0.003 0.000 0.279 10 E C -1.971 174.645 176.600 0.026 0.000 0.964 10 E CA -0.813 55.596 56.400 0.014 0.000 0.777 10 E CB 1.619 31.325 29.700 0.010 0.000 1.249 10 E HN 0.279 nan 8.360 nan 0.000 0.449 11 V N 1.759 121.696 119.914 0.038 0.000 2.483 11 V HA 0.418 4.536 4.120 -0.003 0.000 0.297 11 V C -0.409 175.740 176.094 0.091 0.000 1.027 11 V CA -0.747 61.600 62.300 0.079 0.000 0.855 11 V CB 1.563 33.438 31.823 0.087 0.000 0.995 11 V HN 0.514 nan 8.190 nan 0.000 0.424 12 K N 3.385 123.845 120.400 0.099 0.000 2.395 12 K HA 0.640 4.959 4.320 -0.003 0.000 0.247 12 K C -0.917 175.733 176.600 0.083 0.000 0.973 12 K CA -0.986 55.344 56.287 0.071 0.000 0.828 12 K CB 3.001 35.522 32.500 0.036 0.000 1.272 12 K HN 0.470 nan 8.250 nan 0.000 0.439 13 K N 1.571 122.003 120.400 0.053 0.000 2.098 13 K HA 0.331 4.649 4.320 -0.003 0.000 0.261 13 K C -2.450 174.165 176.600 0.025 0.000 0.987 13 K CA -1.883 54.427 56.287 0.038 0.000 0.916 13 K CB 0.520 33.032 32.500 0.020 0.000 1.039 13 K HN 0.224 nan 8.250 nan 0.000 0.455 14 P HA -0.122 nan 4.420 nan 0.000 0.263 14 P C 0.629 177.931 177.300 0.004 0.000 1.175 14 P CA 1.125 64.233 63.100 0.012 0.000 0.761 14 P CB 0.348 32.050 31.700 0.004 0.000 0.794 15 G N 1.536 110.337 108.800 0.003 0.000 2.253 15 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.251 15 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.251 15 G C 0.599 175.494 174.900 -0.010 0.000 0.998 15 G CA 0.471 45.568 45.100 -0.005 0.000 0.621 15 G HN 0.783 nan 8.290 nan 0.000 0.524 16 S N -0.352 115.344 115.700 -0.007 0.000 2.625 16 S HA 0.813 5.281 4.470 -0.003 0.000 0.262 16 S C 0.469 175.055 174.600 -0.024 0.000 1.223 16 S CA 0.675 58.867 58.200 -0.013 0.000 0.993 16 S CB 1.650 64.847 63.200 -0.006 0.000 1.051 16 S HN 0.948 nan 8.310 nan 0.000 0.562 17 S N -1.280 114.400 115.700 -0.034 0.000 2.745 17 S HA 0.867 5.335 4.470 -0.003 0.000 0.306 17 S C -1.025 173.537 174.600 -0.062 0.000 1.137 17 S CA -0.602 57.566 58.200 -0.054 0.000 0.900 17 S CB 1.554 64.719 63.200 -0.060 0.000 1.176 17 S HN 1.081 nan 8.310 nan 0.000 0.520 18 V N 0.795 120.653 119.914 -0.094 0.000 3.147 18 V HA 0.705 4.824 4.120 -0.003 0.000 0.299 18 V C -2.056 173.955 176.094 -0.138 0.000 1.302 18 V CA -0.610 61.627 62.300 -0.104 0.000 1.015 18 V CB 2.198 33.949 31.823 -0.121 0.000 1.086 18 V HN 0.845 nan 8.190 nan 0.000 0.437 19 K N 3.954 124.289 120.400 -0.108 0.000 2.541 19 K HA 0.781 5.100 4.320 -0.003 0.000 0.250 19 K C -1.852 174.715 176.600 -0.056 0.000 0.950 19 K CA -0.488 55.738 56.287 -0.101 0.000 0.805 19 K CB 2.098 34.564 32.500 -0.057 0.000 1.166 19 K HN 0.585 nan 8.250 nan 0.000 0.430 20 V N 3.089 122.936 119.914 -0.112 0.000 2.547 20 V HA 0.426 4.544 4.120 -0.003 0.000 0.299 20 V C -0.038 176.121 176.094 0.109 0.000 1.040 20 V CA -0.627 61.669 62.300 -0.007 0.000 0.913 20 V CB 1.560 33.369 31.823 -0.022 0.000 0.992 20 V HN 0.946 nan 8.190 nan 0.000 0.449 21 S N 2.656 118.444 115.700 0.146 0.000 2.681 21 S HA 0.680 5.148 4.470 -0.003 0.000 0.299 21 S C -0.588 174.056 174.600 0.072 0.000 1.113 21 S CA -0.719 57.484 58.200 0.004 0.000 1.013 21 S CB 1.800 64.970 63.200 -0.051 0.000 1.076 21 S HN 0.962 nan 8.310 nan 0.000 0.534 22 c N 2.375 120.919 118.600 -0.094 0.000 2.781 22 c HA 0.665 5.233 4.570 -0.003 0.000 0.348 22 c C -0.812 173.187 174.090 -0.152 0.000 1.051 22 c CA -0.591 55.698 56.329 -0.066 0.000 1.347 22 c CB 0.018 42.471 42.510 -0.095 0.000 1.846 22 c HN 1.030 nan 8.230 nan 0.000 0.473 23 K N 4.098 124.435 120.400 -0.106 0.000 2.297 23 K HA 0.706 5.024 4.320 -0.003 0.000 0.286 23 K C -0.212 176.353 176.600 -0.059 0.000 1.053 23 K CA 0.139 56.357 56.287 -0.116 0.000 0.940 23 K CB 0.959 33.406 32.500 -0.087 0.000 1.019 23 K HN 0.843 nan 8.250 nan 0.000 0.475 24 A N 3.691 126.480 122.820 -0.052 0.000 2.291 24 A HA 0.608 4.926 4.320 -0.003 0.000 0.311 24 A C -0.909 176.672 177.584 -0.005 0.000 1.224 24 A CA -0.514 51.553 52.037 0.050 0.000 0.821 24 A CB 0.499 19.679 19.000 0.300 0.000 1.172 24 A HN 0.833 nan 8.150 nan 0.000 0.494 25 S N 0.924 116.601 115.700 -0.039 0.000 2.595 25 S HA 0.866 5.335 4.470 -0.003 0.000 0.281 25 S C 0.457 175.009 174.600 -0.081 0.000 1.117 25 S CA -0.078 58.089 58.200 -0.056 0.000 0.873 25 S CB 1.651 64.820 63.200 -0.053 0.000 1.108 25 S HN 2.424 nan 8.310 nan 0.000 0.477 26 G N -0.016 108.744 108.800 -0.066 0.000 2.229 26 G HA2 0.052 4.011 3.960 -0.003 0.000 0.189 26 G HA3 0.052 4.011 3.960 -0.003 0.000 0.189 26 G C -0.428 174.434 174.900 -0.064 0.000 1.000 26 G CA 0.254 45.310 45.100 -0.073 0.000 0.663 26 G HN 1.037 nan 8.290 nan 0.000 0.493 27 D N -0.683 119.686 120.400 -0.052 0.000 2.755 27 D HA 0.425 5.064 4.640 -0.003 0.000 0.277 27 D C 0.326 176.682 176.300 0.092 0.000 1.261 27 D CA 0.581 54.593 54.000 0.020 0.000 0.759 27 D CB 0.382 41.202 40.800 0.034 0.000 1.279 27 D HN 0.545 nan 8.370 nan 0.000 0.420 28 T N 0.720 115.398 114.554 0.207 0.000 2.751 28 T HA 0.056 4.404 4.350 -0.003 0.000 0.279 28 T C 1.540 176.464 174.700 0.373 0.000 0.941 28 T CA -0.275 61.982 62.100 0.262 0.000 1.192 28 T CB -0.473 68.547 68.868 0.254 0.000 0.883 28 T HN 0.346 nan 8.240 nan 0.000 0.534 29 F N 4.022 124.055 119.950 0.138 0.000 2.063 29 F HA -0.121 4.405 4.527 -0.001 0.000 0.298 29 F C 1.818 177.805 175.800 0.311 0.000 1.109 29 F CA 1.349 59.457 58.000 0.179 0.000 1.212 29 F CB -0.489 38.561 39.000 0.083 0.000 0.973 29 F HN 0.584 nan 8.300 nan 0.000 0.480 30 I N 0.757 121.522 120.570 0.326 0.000 2.399 30 I HA -0.284 3.885 4.170 -0.003 0.000 0.254 30 I C 2.049 178.241 176.117 0.125 0.000 1.146 30 I CA 1.515 62.920 61.300 0.175 0.000 1.412 30 I CB -0.568 37.538 38.000 0.177 0.000 1.076 30 I HN 0.109 nan 8.210 nan 0.000 0.432 31 R N -1.459 119.176 120.500 0.225 0.000 2.356 31 R HA 0.105 4.444 4.340 -0.003 0.000 0.234 31 R C -0.732 175.506 176.300 -0.103 0.000 0.929 31 R CA 0.015 56.149 56.100 0.056 0.000 1.084 31 R CB 0.027 30.399 30.300 0.119 0.000 1.105 31 R HN 0.175 nan 8.270 nan 0.000 0.515 32 Y N -0.358 119.892 120.300 -0.084 0.000 2.462 32 Y HA 0.247 4.796 4.550 -0.002 0.000 0.346 32 Y C 0.295 176.054 175.900 -0.236 0.000 0.976 32 Y CA -1.365 56.612 58.100 -0.206 0.000 1.044 32 Y CB 1.949 40.213 38.460 -0.326 0.000 1.230 32 Y HN -0.115 nan 8.280 nan 0.000 0.455 33 S N 1.989 117.582 115.700 -0.178 0.000 2.509 33 S HA 0.817 5.285 4.470 -0.003 0.000 0.297 33 S C -1.199 173.243 174.600 -0.263 0.000 1.118 33 S CA -0.559 57.595 58.200 -0.077 0.000 1.074 33 S CB 0.771 63.935 63.200 -0.059 0.000 1.038 33 S HN 0.328 nan 8.310 nan 0.000 0.498 34 F N 0.565 120.468 119.950 -0.078 0.000 2.538 34 F HA 0.697 5.223 4.527 -0.002 0.000 0.325 34 F C 0.678 176.396 175.800 -0.136 0.000 1.066 34 F CA -0.504 57.419 58.000 -0.128 0.000 0.946 34 F CB 2.525 41.439 39.000 -0.143 0.000 1.199 34 F HN 0.614 nan 8.300 nan 0.000 0.473 35 T N 0.165 114.647 114.554 -0.119 0.000 2.906 35 T HA 0.393 4.742 4.350 -0.003 0.000 0.295 35 T C -1.771 172.719 174.700 -0.350 0.000 1.061 35 T CA -0.719 61.279 62.100 -0.170 0.000 1.000 35 T CB 1.201 69.988 68.868 -0.135 0.000 1.103 35 T HN 0.392 nan 8.240 nan 0.000 0.486 36 W N 1.394 122.571 121.300 -0.203 0.000 2.532 36 W HA 0.669 5.327 4.660 -0.003 0.000 0.321 36 W C -1.006 175.456 176.519 -0.095 0.000 1.037 36 W CA -0.586 56.705 57.345 -0.091 0.000 1.220 36 W CB 1.452 30.891 29.460 -0.034 0.000 1.361 36 W HN 0.334 nan 8.180 nan 0.000 0.468 37 V N 4.570 124.633 119.914 0.249 0.000 2.588 37 V HA 0.572 4.690 4.120 -0.003 0.000 0.304 37 V C -0.094 176.211 176.094 0.350 0.000 1.042 37 V CA -1.187 61.280 62.300 0.279 0.000 0.877 37 V CB 1.542 33.557 31.823 0.320 0.000 0.996 37 V HN 0.582 nan 8.190 nan 0.000 0.425 38 R N 3.180 123.795 120.500 0.192 0.000 2.782 38 R HA 0.854 5.192 4.340 -0.003 0.000 0.258 38 R C -0.684 175.626 176.300 0.016 0.000 1.055 38 R CA -0.792 55.258 56.100 -0.085 0.000 1.065 38 R CB 1.542 31.578 30.300 -0.441 0.000 1.172 38 R HN 0.644 nan 8.270 nan 0.000 0.510 39 Q N 1.165 120.908 119.800 -0.095 0.000 2.444 39 Q HA 0.408 4.747 4.340 -0.003 0.000 0.239 39 Q C -1.585 174.399 176.000 -0.026 0.000 0.853 39 Q CA -0.523 55.293 55.803 0.022 0.000 0.856 39 Q CB 1.854 30.693 28.738 0.169 0.000 1.413 39 Q HN 0.922 nan 8.270 nan 0.000 0.437 40 A N 4.795 127.612 122.820 -0.005 0.000 2.406 40 A HA 0.493 4.811 4.320 -0.003 0.000 0.243 40 A C -2.171 175.436 177.584 0.038 0.000 1.082 40 A CA -0.886 51.159 52.037 0.014 0.000 0.786 40 A CB -0.212 18.810 19.000 0.037 0.000 1.029 40 A HN 0.626 nan 8.150 nan 0.000 0.495 41 P HA 0.087 nan 4.420 nan 0.000 0.262 41 P C 0.776 178.113 177.300 0.063 0.000 1.199 41 P CA 1.624 64.761 63.100 0.061 0.000 0.763 41 P CB 0.317 32.065 31.700 0.081 0.000 0.790 42 G N 1.783 110.619 108.800 0.060 0.000 2.168 42 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.257 42 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.257 42 G C 0.138 175.069 174.900 0.052 0.000 0.997 42 G CA 0.272 45.405 45.100 0.056 0.000 0.708 42 G HN 0.584 nan 8.290 nan 0.000 0.520 43 Q N -0.812 119.021 119.800 0.055 0.000 2.576 43 Q HA 0.748 5.086 4.340 -0.003 0.000 0.249 43 Q C 1.058 177.093 176.000 0.058 0.000 1.041 43 Q CA 0.337 56.172 55.803 0.054 0.000 0.928 43 Q CB 1.019 29.790 28.738 0.054 0.000 1.302 43 Q HN 0.516 nan 8.270 nan 0.000 0.504 44 G N -0.556 108.279 108.800 0.059 0.000 2.532 44 G HA2 0.515 4.473 3.960 -0.003 0.000 0.291 44 G HA3 0.515 4.473 3.960 -0.003 0.000 0.291 44 G C -0.861 174.093 174.900 0.090 0.000 1.349 44 G CA -0.663 44.476 45.100 0.064 0.000 1.038 44 G HN 0.440 nan 8.290 nan 0.000 0.518 45 L N -0.260 121.024 121.223 0.101 0.000 2.395 45 L HA 0.466 4.804 4.340 -0.003 0.000 0.269 45 L C 0.153 177.122 176.870 0.165 0.000 1.133 45 L CA -0.166 54.765 54.840 0.152 0.000 0.812 45 L CB 1.329 43.484 42.059 0.159 0.000 1.125 45 L HN 0.539 nan 8.230 nan 0.000 0.452 46 E N 1.757 122.078 120.200 0.200 0.000 2.281 46 E HA 0.131 4.480 4.350 -0.003 0.000 0.266 46 E C -1.675 175.094 176.600 0.281 0.000 0.893 46 E CA -0.707 55.819 56.400 0.210 0.000 0.798 46 E CB 1.284 31.074 29.700 0.150 0.000 1.245 46 E HN 0.469 nan 8.360 nan 0.000 0.410 47 W N 6.921 128.291 121.300 0.116 0.000 2.446 47 W HA 0.139 4.798 4.660 -0.001 0.000 0.316 47 W C 0.344 176.951 176.519 0.147 0.000 1.376 47 W CA 0.175 57.595 57.345 0.125 0.000 1.300 47 W CB 0.566 30.077 29.460 0.085 0.000 1.351 47 W HN 0.725 nan 8.180 nan 0.000 0.530 48 M N 4.383 123.864 119.600 -0.199 0.000 2.552 48 M HA 0.313 4.791 4.480 -0.003 0.000 0.264 48 M C 1.090 177.082 176.300 -0.513 0.000 1.159 48 M CA 1.115 56.327 55.300 -0.146 0.000 1.176 48 M CB 0.119 32.753 32.600 0.056 0.000 1.327 48 M HN 0.512 nan 8.290 nan 0.000 0.481 49 G N 0.284 108.392 108.800 -1.153 0.000 2.322 49 G HA2 0.495 4.453 3.960 -0.003 0.000 0.295 49 G HA3 0.495 4.453 3.960 -0.003 0.000 0.295 49 G C -1.971 172.436 174.900 -0.822 0.000 1.369 49 G CA -0.916 43.464 45.100 -1.200 0.000 0.821 49 G HN 0.201 nan 8.290 nan 0.000 0.536 50 R N -0.383 119.898 120.500 -0.365 0.000 2.566 50 R HA 0.719 5.058 4.340 -0.003 0.000 0.271 50 R C -1.054 175.266 176.300 0.034 0.000 1.071 50 R CA -0.774 55.313 56.100 -0.021 0.000 0.915 50 R CB 1.848 32.293 30.300 0.242 0.000 1.228 50 R HN 0.789 nan 8.270 nan 0.000 0.449 51 I N 1.167 121.784 120.570 0.078 0.000 4.520 51 I HA 0.526 4.695 4.170 -0.003 0.000 0.203 51 I C -0.431 175.750 176.117 0.106 0.000 1.086 51 I CA -0.429 60.916 61.300 0.075 0.000 1.569 51 I CB 2.205 40.252 38.000 0.078 0.000 1.336 51 I HN 0.810 nan 8.210 nan 0.000 0.429 52 T N 0.012 114.597 114.554 0.052 0.000 3.467 52 T HA 0.121 4.470 4.350 -0.003 0.000 0.258 52 T C 1.208 175.926 174.700 0.030 0.000 0.999 52 T CA 0.574 62.681 62.100 0.012 0.000 1.148 52 T CB -0.207 68.595 68.868 -0.110 0.000 1.186 52 T HN 0.512 nan 8.240 nan 0.000 0.401 53 I N 1.253 121.836 120.570 0.022 0.000 2.502 53 I HA -0.036 4.132 4.170 -0.003 0.000 0.258 53 I C 1.435 177.576 176.117 0.039 0.000 1.172 53 I CA 1.387 62.709 61.300 0.036 0.000 1.430 53 I CB -0.108 37.902 38.000 0.016 0.000 1.086 53 I HN 0.153 nan 8.210 nan 0.000 0.440 54 L N -0.114 121.131 121.223 0.037 0.000 2.664 54 L HA 0.214 4.553 4.340 -0.003 0.000 0.233 54 L C 0.452 177.344 176.870 0.038 0.000 1.113 54 L CA 0.465 55.327 54.840 0.037 0.000 0.896 54 L CB -0.235 41.847 42.059 0.038 0.000 1.163 54 L HN 0.287 nan 8.230 nan 0.000 0.497 55 D N 0.295 120.722 120.400 0.045 0.000 2.697 55 D HA -0.185 4.453 4.640 -0.003 0.000 0.238 55 D C -1.011 175.304 176.300 0.026 0.000 1.152 55 D CA 0.572 54.601 54.000 0.047 0.000 0.666 55 D CB -0.826 40.005 40.800 0.052 0.000 1.037 55 D HN -0.006 nan 8.370 nan 0.000 0.423 56 V N 0.148 120.068 119.914 0.010 0.000 2.686 56 V HA 0.883 5.002 4.120 -0.003 0.000 0.306 56 V C 0.307 176.331 176.094 -0.116 0.000 1.065 56 V CA -0.364 61.906 62.300 -0.050 0.000 0.894 56 V CB 1.872 33.667 31.823 -0.047 0.000 1.004 56 V HN 0.477 nan 8.190 nan 0.000 0.424 57 A N 3.312 126.008 122.820 -0.207 0.000 2.374 57 A HA 0.932 5.251 4.320 -0.003 0.000 0.317 57 A C -1.160 176.114 177.584 -0.517 0.000 1.094 57 A CA -0.499 51.357 52.037 -0.302 0.000 0.765 57 A CB 1.098 19.940 19.000 -0.263 0.000 1.268 57 A HN 0.983 nan 8.150 nan 0.000 0.438 58 H N -0.446 118.477 119.070 -0.246 0.000 2.679 58 H HA 0.685 5.240 4.556 -0.002 0.000 0.367 58 H C -1.422 173.726 175.328 -0.300 0.000 1.162 58 H CA -0.153 55.856 56.048 -0.065 0.000 1.181 58 H CB 1.340 31.180 29.762 0.129 0.000 1.693 58 H HN 0.636 nan 8.280 nan 0.000 0.538 59 Y N -0.402 120.057 120.300 0.265 0.000 2.662 59 Y HA 0.647 5.195 4.550 -0.003 0.000 0.335 59 Y C 0.171 176.265 175.900 0.323 0.000 1.066 59 Y CA -1.417 56.785 58.100 0.169 0.000 1.116 59 Y CB 1.095 39.605 38.460 0.085 0.000 1.308 59 Y HN 0.745 nan 8.280 nan 0.000 0.502 60 A N 1.367 124.453 122.820 0.443 0.000 2.322 60 A HA 0.467 4.786 4.320 -0.003 0.000 0.269 60 A C -1.911 175.859 177.584 0.311 0.000 1.094 60 A CA -1.251 51.055 52.037 0.448 0.000 0.807 60 A CB -0.039 19.197 19.000 0.394 0.000 1.047 60 A HN 0.634 nan 8.150 nan 0.000 0.487 61 P HA -0.210 nan 4.420 nan 0.000 0.202 61 P C 0.733 178.208 177.300 0.291 0.000 1.121 61 P CA 1.644 64.884 63.100 0.233 0.000 0.939 61 P CB -0.239 31.571 31.700 0.183 0.000 0.761 62 H N -1.077 118.060 119.070 0.112 0.000 2.562 62 H HA -0.034 4.521 4.556 -0.003 0.000 0.289 62 H C 1.207 176.581 175.328 0.076 0.000 1.059 62 H CA -0.230 55.870 56.048 0.086 0.000 1.203 62 H CB -0.817 28.996 29.762 0.085 0.000 1.346 62 H HN 0.135 nan 8.280 nan 0.000 0.611 63 L N 0.915 122.256 121.223 0.195 0.000 2.612 63 L HA -0.057 4.282 4.340 -0.003 0.000 0.230 63 L C 0.525 177.418 176.870 0.039 0.000 1.140 63 L CA -0.172 54.736 54.840 0.114 0.000 0.896 63 L CB -0.250 41.879 42.059 0.116 0.000 1.065 63 L HN 0.280 nan 8.230 nan 0.000 0.447 64 Q N 0.460 120.289 119.800 0.048 0.000 2.323 64 Q HA -0.224 4.114 4.340 -0.003 0.000 0.373 64 Q C 1.148 177.123 176.000 -0.042 0.000 1.253 64 Q CA 0.956 56.761 55.803 0.004 0.000 1.215 64 Q CB -2.296 26.443 28.738 0.002 0.000 1.433 64 Q HN 0.486 nan 8.270 nan 0.000 0.325 65 G N 0.026 108.769 108.800 -0.094 0.000 2.175 65 G HA2 -0.416 3.543 3.960 -0.003 0.000 0.265 65 G HA3 -0.416 3.543 3.960 -0.003 0.000 0.265 65 G C 0.723 175.540 174.900 -0.139 0.000 0.979 65 G CA 0.466 45.479 45.100 -0.146 0.000 0.663 65 G HN 0.577 nan 8.290 nan 0.000 0.533 66 R N -0.670 119.767 120.500 -0.104 0.000 2.334 66 R HA 0.358 4.697 4.340 -0.003 0.000 0.220 66 R C 0.300 176.536 176.300 -0.106 0.000 0.917 66 R CA 0.472 56.520 56.100 -0.085 0.000 1.073 66 R CB 0.658 30.932 30.300 -0.043 0.000 1.056 66 R HN 0.348 nan 8.270 nan 0.000 0.506 67 V N 0.104 119.923 119.914 -0.159 0.000 2.769 67 V HA 0.433 4.552 4.120 -0.003 0.000 0.312 67 V C -0.156 175.839 176.094 -0.165 0.000 1.061 67 V CA -0.742 61.482 62.300 -0.127 0.000 0.931 67 V CB 2.252 34.072 31.823 -0.004 0.000 1.010 67 V HN -0.047 nan 8.190 nan 0.000 0.433 68 T N 4.565 119.111 114.554 -0.014 0.000 3.109 68 T HA 0.556 4.905 4.350 -0.003 0.000 0.311 68 T C -0.670 174.085 174.700 0.090 0.000 1.011 68 T CA -0.138 62.014 62.100 0.086 0.000 1.026 68 T CB 1.070 69.926 68.868 -0.020 0.000 1.047 68 T HN 0.452 nan 8.240 nan 0.000 0.448 69 I N 4.363 125.050 120.570 0.195 0.000 2.347 69 I HA 0.290 4.458 4.170 -0.003 0.000 0.283 69 I C 0.812 177.000 176.117 0.118 0.000 1.058 69 I CA -0.515 60.827 61.300 0.070 0.000 1.202 69 I CB 0.914 38.927 38.000 0.022 0.000 1.386 69 I HN 0.633 nan 8.210 nan 0.000 0.475 70 T N 2.539 117.179 114.554 0.144 0.000 2.934 70 T HA 0.833 5.182 4.350 -0.003 0.000 0.283 70 T C -0.202 174.656 174.700 0.264 0.000 1.005 70 T CA -0.899 61.302 62.100 0.169 0.000 1.041 70 T CB 2.285 71.219 68.868 0.109 0.000 1.042 70 T HN 0.555 nan 8.240 nan 0.000 0.505 71 A N 1.542 124.499 122.820 0.229 0.000 2.446 71 A HA 0.524 4.842 4.320 -0.003 0.000 0.282 71 A C -0.818 176.928 177.584 0.269 0.000 1.102 71 A CA -0.788 51.413 52.037 0.273 0.000 0.737 71 A CB 1.050 20.174 19.000 0.205 0.000 1.212 71 A HN 0.809 nan 8.150 nan 0.000 0.434 72 D N 2.789 123.350 120.400 0.269 0.000 2.468 72 D HA 0.182 4.820 4.640 -0.003 0.000 0.218 72 D C 0.829 177.134 176.300 0.008 0.000 1.155 72 D CA -0.062 54.025 54.000 0.144 0.000 0.924 72 D CB 0.638 41.548 40.800 0.183 0.000 1.029 72 D HN 0.508 nan 8.370 nan 0.000 0.515 73 K N 1.401 121.865 120.400 0.107 0.000 2.520 73 K HA -0.113 4.205 4.320 -0.003 0.000 0.197 73 K C 1.636 178.192 176.600 -0.074 0.000 1.043 73 K CA 0.420 56.758 56.287 0.085 0.000 0.944 73 K CB 0.174 32.793 32.500 0.199 0.000 0.770 73 K HN 0.200 nan 8.250 nan 0.000 0.480 74 S N 0.685 116.342 115.700 -0.072 0.000 2.388 74 S HA -0.075 4.394 4.470 -0.003 0.000 0.223 74 S C 1.831 176.354 174.600 -0.128 0.000 1.034 74 S CA 1.411 59.569 58.200 -0.071 0.000 0.963 74 S CB 0.024 63.204 63.200 -0.033 0.000 0.827 74 S HN 0.456 nan 8.310 nan 0.000 0.481 75 T N -1.925 112.524 114.554 -0.175 0.000 3.134 75 T HA 0.358 4.706 4.350 -0.003 0.000 0.260 75 T C 0.435 174.906 174.700 -0.381 0.000 1.027 75 T CA 0.513 62.495 62.100 -0.196 0.000 0.913 75 T CB -0.115 68.697 68.868 -0.094 0.000 1.046 75 T HN 0.145 nan 8.240 nan 0.000 0.553 76 S N 1.148 116.415 115.700 -0.721 0.000 3.614 76 S HA -0.137 4.331 4.470 -0.003 0.000 0.360 76 S C 0.200 174.186 174.600 -1.024 0.000 1.023 76 S CA 0.906 58.268 58.200 -1.396 0.000 1.114 76 S CB -1.868 60.933 63.200 -0.665 0.000 0.907 76 S HN 0.861 nan 8.310 nan 0.000 0.470 77 T N 0.745 114.852 114.554 -0.745 0.000 2.887 77 T HA 0.662 5.010 4.350 -0.003 0.000 0.288 77 T C 0.072 174.580 174.700 -0.320 0.000 1.021 77 T CA -0.623 61.209 62.100 -0.447 0.000 1.000 77 T CB 2.015 70.653 68.868 -0.383 0.000 1.034 77 T HN 0.063 nan 8.240 nan 0.000 0.467 78 V N 2.241 121.911 119.914 -0.406 0.000 2.815 78 V HA 0.651 4.770 4.120 -0.003 0.000 0.314 78 V C -1.379 174.541 176.094 -0.288 0.000 1.064 78 V CA -0.819 61.374 62.300 -0.180 0.000 0.952 78 V CB 1.574 33.292 31.823 -0.175 0.000 1.020 78 V HN 0.851 nan 8.190 nan 0.000 0.439 79 Y N 2.747 123.190 120.300 0.239 0.000 2.581 79 Y HA 0.772 5.320 4.550 -0.003 0.000 0.345 79 Y C -0.614 175.156 175.900 -0.217 0.000 1.036 79 Y CA -0.984 57.166 58.100 0.084 0.000 1.042 79 Y CB 2.102 40.553 38.460 -0.015 0.000 1.289 79 Y HN 0.496 nan 8.280 nan 0.000 0.471 80 L N 2.050 122.982 121.223 -0.484 0.000 2.446 80 L HA 0.537 4.875 4.340 -0.003 0.000 0.268 80 L C -0.984 175.589 176.870 -0.495 0.000 0.975 80 L CA -0.340 53.958 54.840 -0.905 0.000 0.848 80 L CB 1.559 42.371 42.059 -2.078 0.000 1.225 80 L HN 0.741 nan 8.230 nan 0.000 0.410 81 E N 4.376 124.398 120.200 -0.297 0.000 2.227 81 E HA 0.840 5.188 4.350 -0.003 0.000 0.268 81 E C -1.628 174.842 176.600 -0.217 0.000 0.990 81 E CA -0.668 55.601 56.400 -0.218 0.000 0.856 81 E CB 1.295 30.911 29.700 -0.140 0.000 1.159 81 E HN 0.726 nan 8.360 nan 0.000 0.401 82 L N 2.110 123.330 121.223 -0.005 0.000 2.591 82 L HA 0.495 4.834 4.340 -0.003 0.000 0.257 82 L C -0.882 176.004 176.870 0.027 0.000 0.935 82 L CA -0.740 54.108 54.840 0.014 0.000 0.873 82 L CB 2.155 44.223 42.059 0.014 0.000 1.397 82 L HN 0.526 nan 8.230 nan 0.000 0.414 83 R N 0.084 120.610 120.500 0.044 0.000 2.892 83 R HA 0.551 4.889 4.340 -0.003 0.000 0.265 83 R C 0.634 176.970 176.300 0.060 0.000 1.025 83 R CA -0.736 55.390 56.100 0.044 0.000 0.982 83 R CB 1.811 32.136 30.300 0.041 0.000 1.185 83 R HN 0.570 nan 8.270 nan 0.000 0.484 84 S N 1.167 116.898 115.700 0.051 0.000 2.365 84 S HA -0.209 4.260 4.470 -0.003 0.000 0.225 84 S C 1.173 175.819 174.600 0.076 0.000 1.039 84 S CA 2.160 60.396 58.200 0.061 0.000 1.033 84 S CB -0.337 62.886 63.200 0.039 0.000 0.887 84 S HN 0.832 nan 8.310 nan 0.000 0.447 85 D N 0.887 121.329 120.400 0.069 0.000 2.378 85 D HA -0.059 4.579 4.640 -0.003 0.000 0.227 85 D C 0.369 176.728 176.300 0.098 0.000 1.012 85 D CA 0.554 54.600 54.000 0.077 0.000 0.905 85 D CB -0.641 40.199 40.800 0.067 0.000 0.895 85 D HN 0.310 nan 8.370 nan 0.000 0.532 86 D N -0.500 119.969 120.400 0.116 0.000 2.340 86 D HA 0.008 4.646 4.640 -0.003 0.000 0.220 86 D C -0.124 176.300 176.300 0.206 0.000 1.039 86 D CA 0.356 54.457 54.000 0.169 0.000 0.866 86 D CB 0.102 40.999 40.800 0.162 0.000 0.913 86 D HN 0.027 nan 8.370 nan 0.000 0.523 87 T N 1.406 116.051 114.554 0.153 0.000 2.793 87 T HA 0.455 4.803 4.350 -0.003 0.000 0.289 87 T C 0.093 174.856 174.700 0.106 0.000 0.956 87 T CA 0.056 62.248 62.100 0.153 0.000 1.177 87 T CB 0.559 69.512 68.868 0.143 0.000 0.897 87 T HN 0.165 nan 8.240 nan 0.000 0.533 88 A N 3.145 126.025 122.820 0.099 0.000 2.456 88 A HA 0.582 4.900 4.320 -0.003 0.000 0.294 88 A C -1.359 176.168 177.584 -0.095 0.000 1.057 88 A CA -0.842 51.161 52.037 -0.056 0.000 0.623 88 A CB 0.723 19.591 19.000 -0.221 0.000 1.338 88 A HN 0.537 nan 8.150 nan 0.000 0.464 89 V N 1.172 120.960 119.914 -0.210 0.000 2.350 89 V HA 0.429 4.547 4.120 -0.003 0.000 0.276 89 V C -1.098 174.757 176.094 -0.398 0.000 1.028 89 V CA -0.108 62.041 62.300 -0.252 0.000 0.860 89 V CB 0.409 32.016 31.823 -0.359 0.000 0.990 89 V HN 0.636 nan 8.190 nan 0.000 0.453 90 Y N 4.608 124.841 120.300 -0.112 0.000 2.327 90 Y HA 0.560 5.109 4.550 -0.002 0.000 0.336 90 Y C -0.042 175.888 175.900 0.050 0.000 1.035 90 Y CA -0.247 57.903 58.100 0.083 0.000 1.165 90 Y CB 0.979 39.566 38.460 0.211 0.000 1.181 90 Y HN 0.489 nan 8.280 nan 0.000 0.494 91 F N 1.801 121.954 119.950 0.338 0.000 2.470 91 F HA 0.519 5.045 4.527 -0.002 0.000 0.329 91 F C -0.028 175.723 175.800 -0.082 0.000 1.072 91 F CA -1.096 57.030 58.000 0.209 0.000 0.989 91 F CB 1.206 40.408 39.000 0.337 0.000 1.193 91 F HN 0.395 nan 8.300 nan 0.000 0.481 92 c N 2.817 121.375 118.600 -0.070 0.000 2.351 92 c HA 0.943 5.512 4.570 -0.003 0.000 0.326 92 c C -0.368 173.437 174.090 -0.475 0.000 1.272 92 c CA -0.205 55.733 56.329 -0.653 0.000 1.650 92 c CB -0.685 41.407 42.510 -0.697 0.000 2.257 92 c HN 0.927 nan 8.230 nan 0.000 0.505 93 A N 3.986 126.428 122.820 -0.631 0.000 2.527 93 A HA 1.030 5.348 4.320 -0.003 0.000 0.293 93 A C -0.324 176.961 177.584 -0.498 0.000 1.117 93 A CA 0.053 51.642 52.037 -0.747 0.000 0.723 93 A CB 1.630 19.848 19.000 -1.304 0.000 1.313 93 A HN 1.800 nan 8.150 nan 0.000 0.411 94 G N -1.454 107.064 108.800 -0.470 0.000 2.660 94 G HA2 0.690 4.649 3.960 -0.003 0.000 0.290 94 G HA3 0.690 4.649 3.960 -0.003 0.000 0.290 94 G C -1.938 172.832 174.900 -0.218 0.000 1.432 94 G CA -0.018 44.779 45.100 -0.506 0.000 0.807 94 G HN 1.877 nan 8.290 nan 0.000 0.485 95 V N 0.097 119.914 119.914 -0.161 0.000 2.924 95 V HA 0.561 4.680 4.120 -0.003 0.000 0.300 95 V C -1.458 174.510 176.094 -0.211 0.000 1.227 95 V CA -1.006 61.262 62.300 -0.053 0.000 0.954 95 V CB 1.627 33.380 31.823 -0.117 0.000 1.055 95 V HN 1.045 nan 8.190 nan 0.000 0.429 96 Y N 4.581 124.568 120.300 -0.522 0.000 2.712 96 Y HA 0.268 4.817 4.550 -0.003 0.000 0.333 96 Y C 1.191 176.804 175.900 -0.479 0.000 1.225 96 Y CA 0.621 58.137 58.100 -0.973 0.000 1.499 96 Y CB 1.051 39.114 38.460 -0.661 0.000 1.288 96 Y HN 0.751 nan 8.280 nan 0.000 0.575 97 E N 3.679 123.320 120.200 -0.932 0.000 2.562 97 E HA 0.280 4.629 4.350 -0.003 0.000 0.214 97 E C 0.826 176.984 176.600 -0.736 0.000 0.979 97 E CA 0.612 56.643 56.400 -0.616 0.000 1.002 97 E CB 0.420 29.889 29.700 -0.384 0.000 1.048 97 E HN 0.947 nan 8.360 nan 0.000 0.488 98 G N 1.895 109.820 108.800 -1.458 0.000 2.526 98 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.250 98 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.250 98 G C -0.372 174.203 174.900 -0.541 0.000 1.289 98 G CA -0.574 43.972 45.100 -0.924 0.000 0.947 98 G HN 0.114 nan 8.290 nan 0.000 0.517 99 E N 0.267 120.360 120.200 -0.178 0.000 2.352 99 E HA 0.139 4.488 4.350 -0.003 0.000 0.197 99 E C 0.345 176.903 176.600 -0.069 0.000 1.224 99 E CA 0.154 56.524 56.400 -0.050 0.000 1.118 99 E CB -0.296 29.410 29.700 0.010 0.000 1.198 99 E HN 0.352 nan 8.360 nan 0.000 0.454 100 L N 1.473 122.711 121.223 0.025 0.000 2.259 100 L HA 0.207 4.546 4.340 -0.003 0.000 0.288 100 L C 1.174 178.083 176.870 0.065 0.000 1.051 100 L CA -0.507 54.294 54.840 -0.064 0.000 0.824 100 L CB 0.874 42.801 42.059 -0.219 0.000 1.206 100 L HN -0.065 nan 8.230 nan 0.000 0.429 101 K N 1.835 122.176 120.400 -0.099 0.000 2.099 101 K HA 0.094 4.412 4.320 -0.003 0.000 0.203 101 K C 0.582 177.051 176.600 -0.218 0.000 1.047 101 K CA 1.115 57.293 56.287 -0.182 0.000 0.963 101 K CB 0.379 32.644 32.500 -0.392 0.000 0.759 101 K HN 0.423 nan 8.250 nan 0.000 0.451 102 H N -0.962 118.130 119.070 0.037 0.000 2.458 102 H HA 0.219 4.774 4.556 -0.002 0.000 0.330 102 H C -0.832 174.457 175.328 -0.066 0.000 1.111 102 H CA -0.574 55.516 56.048 0.069 0.000 1.245 102 H CB 0.560 30.328 29.762 0.010 0.000 1.456 102 H HN 0.097 nan 8.280 nan 0.000 0.488 103 W N 0.586 121.919 121.300 0.054 0.000 2.781 103 W HA 0.510 5.168 4.660 -0.003 0.000 0.345 103 W C 0.565 177.111 176.519 0.045 0.000 1.085 103 W CA -0.748 56.599 57.345 0.003 0.000 1.198 103 W CB 1.435 30.844 29.460 -0.085 0.000 1.423 103 W HN 0.683 nan 8.180 nan 0.000 0.532 104 G N 0.822 109.794 108.800 0.286 0.000 2.502 104 G HA2 0.294 4.253 3.960 -0.003 0.000 0.305 104 G HA3 0.294 4.253 3.960 -0.003 0.000 0.305 104 G C 0.490 175.601 174.900 0.352 0.000 1.190 104 G CA -0.483 44.756 45.100 0.232 0.000 0.933 104 G HN 0.505 nan 8.290 nan 0.000 0.503 105 Q N -0.067 119.888 119.800 0.258 0.000 2.488 105 Q HA 0.182 4.521 4.340 -0.003 0.000 0.211 105 Q C 0.858 177.061 176.000 0.338 0.000 0.967 105 Q CA 0.890 56.856 55.803 0.272 0.000 0.926 105 Q CB -0.515 28.314 28.738 0.153 0.000 0.992 105 Q HN 1.766 nan 8.270 nan 0.000 0.506 106 G N 0.411 109.400 108.800 0.316 0.000 2.722 106 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.686 106 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.686 106 G C -0.820 174.022 174.900 -0.095 0.000 1.282 106 G CA -0.143 44.890 45.100 -0.112 0.000 0.817 106 G HN 0.259 nan 8.290 nan 0.000 0.605 107 T N 2.164 116.673 114.554 -0.076 0.000 2.824 107 T HA 0.561 4.910 4.350 -0.003 0.000 0.282 107 T C 0.151 174.869 174.700 0.031 0.000 0.993 107 T CA -0.437 61.680 62.100 0.028 0.000 0.967 107 T CB 1.778 70.724 68.868 0.130 0.000 0.960 107 T HN 1.064 nan 8.240 nan 0.000 0.441 108 L N 4.427 125.660 121.223 0.016 0.000 2.350 108 L HA 0.721 5.060 4.340 -0.003 0.000 0.275 108 L C -1.034 175.891 176.870 0.091 0.000 1.099 108 L CA -0.091 54.769 54.840 0.033 0.000 0.808 108 L CB 0.850 42.905 42.059 -0.007 0.000 1.149 108 L HN 0.457 nan 8.230 nan 0.000 0.442 109 V N 3.833 123.836 119.914 0.149 0.000 2.488 109 V HA 0.398 4.517 4.120 -0.003 0.000 0.293 109 V C -0.311 175.870 176.094 0.146 0.000 1.027 109 V CA -0.518 61.873 62.300 0.152 0.000 0.862 109 V CB 1.588 33.538 31.823 0.212 0.000 1.008 109 V HN 0.866 nan 8.190 nan 0.000 0.428 110 T N 4.393 119.010 114.554 0.105 0.000 2.795 110 T HA 0.646 4.994 4.350 -0.003 0.000 0.282 110 T C -0.301 174.498 174.700 0.166 0.000 0.980 110 T CA -0.421 61.758 62.100 0.131 0.000 1.012 110 T CB 1.725 70.640 68.868 0.079 0.000 0.936 110 T HN 0.359 nan 8.240 nan 0.000 0.457 111 V N 2.779 122.803 119.914 0.184 0.000 2.407 111 V HA 0.804 4.922 4.120 -0.003 0.000 0.291 111 V C -0.109 176.091 176.094 0.176 0.000 1.018 111 V CA -0.555 61.841 62.300 0.160 0.000 0.842 111 V CB 1.384 33.276 31.823 0.115 0.000 0.996 111 V HN 0.937 nan 8.190 nan 0.000 0.426 112 S N 2.417 118.221 115.700 0.173 0.000 2.567 112 S HA 0.381 4.849 4.470 -0.003 0.000 0.270 112 S C 0.789 175.371 174.600 -0.031 0.000 1.152 112 S CA 0.194 58.442 58.200 0.079 0.000 0.835 112 S CB 2.107 65.390 63.200 0.139 0.000 1.115 112 S HN 1.029 nan 8.310 nan 0.000 0.459 113 S N 1.850 117.485 115.700 -0.109 0.000 2.527 113 S HA 0.378 4.846 4.470 -0.003 0.000 0.222 113 S C 0.931 175.395 174.600 -0.227 0.000 0.985 113 S CA 0.360 58.487 58.200 -0.122 0.000 0.921 113 S CB -0.417 62.726 63.200 -0.096 0.000 0.772 113 S HN 1.207 nan 8.310 nan 0.000 0.529 114 A N 2.351 124.896 122.820 -0.460 0.000 2.445 114 A HA 0.543 4.861 4.320 -0.003 0.000 0.242 114 A C 0.626 177.866 177.584 -0.573 0.000 1.075 114 A CA -0.107 51.516 52.037 -0.691 0.000 0.777 114 A CB 0.083 18.304 19.000 -1.298 0.000 1.013 114 A HN 0.691 nan 8.150 nan 0.000 0.493 115 S N 1.081 116.610 115.700 -0.285 0.000 2.565 115 S HA 0.548 5.016 4.470 -0.003 0.000 0.290 115 S C 0.116 174.798 174.600 0.137 0.000 1.150 115 S CA -0.515 57.663 58.200 -0.036 0.000 1.058 115 S CB 0.894 64.091 63.200 -0.005 0.000 1.032 115 S HN 0.733 nan 8.310 nan 0.000 0.510 116 T N 2.599 117.335 114.554 0.303 0.000 2.891 116 T HA 0.124 4.473 4.350 -0.003 0.000 0.296 116 T C -0.026 174.851 174.700 0.294 0.000 1.025 116 T CA 0.483 62.820 62.100 0.394 0.000 1.149 116 T CB -0.241 68.771 68.868 0.239 0.000 1.007 116 T HN 0.714 nan 8.240 nan 0.000 0.528 117 K N 1.778 122.404 120.400 0.377 0.000 2.565 117 K HA 0.496 4.815 4.320 -0.003 0.000 0.251 117 K C 0.152 176.927 176.600 0.293 0.000 0.956 117 K CA -0.691 55.758 56.287 0.270 0.000 0.809 117 K CB 1.373 33.993 32.500 0.199 0.000 1.267 117 K HN 0.731 nan 8.250 nan 0.000 0.438 118 G N 3.884 112.812 108.800 0.213 0.000 2.544 118 G HA2 0.257 4.215 3.960 -0.003 0.000 0.242 118 G HA3 0.257 4.215 3.960 -0.003 0.000 0.242 118 G C -2.342 172.564 174.900 0.010 0.000 1.247 118 G CA -0.867 44.309 45.100 0.127 0.000 0.840 118 G HN 0.465 nan 8.290 nan 0.000 0.578 119 P HA 0.236 nan 4.420 nan 0.000 0.282 119 P C -0.502 176.712 177.300 -0.143 0.000 1.249 119 P CA -0.396 62.648 63.100 -0.094 0.000 0.806 119 P CB 1.520 33.073 31.700 -0.245 0.000 0.984 120 S N 1.026 116.619 115.700 -0.178 0.000 2.475 120 S HA 0.310 4.779 4.470 -0.003 0.000 0.281 120 S C 0.100 174.314 174.600 -0.643 0.000 1.198 120 S CA -0.580 57.383 58.200 -0.395 0.000 1.063 120 S CB 0.527 63.501 63.200 -0.377 0.000 0.972 120 S HN 0.209 nan 8.310 nan 0.000 0.486 121 V N 5.127 124.665 119.914 -0.627 0.000 2.347 121 V HA 0.469 4.588 4.120 -0.003 0.000 0.280 121 V C -0.955 174.813 176.094 -0.543 0.000 1.021 121 V CA -0.496 61.508 62.300 -0.493 0.000 0.847 121 V CB 0.097 31.759 31.823 -0.269 0.000 0.990 121 V HN 0.689 nan 8.190 nan 0.000 0.444 122 F N 6.492 126.453 119.950 0.018 0.000 2.469 122 F HA 0.607 5.133 4.527 -0.002 0.000 0.332 122 F C -2.037 173.789 175.800 0.045 0.000 1.103 122 F CA -3.120 54.897 58.000 0.029 0.000 0.979 122 F CB 1.820 40.840 39.000 0.034 0.000 1.137 122 F HN 0.285 nan 8.300 nan 0.000 0.463 123 P HA 0.153 nan 4.420 nan 0.000 0.279 123 P C -0.832 176.575 177.300 0.179 0.000 1.239 123 P CA -0.296 62.915 63.100 0.185 0.000 0.789 123 P CB 1.583 33.377 31.700 0.156 0.000 0.933 124 L N 2.937 124.269 121.223 0.182 0.000 2.360 124 L HA 0.401 4.739 4.340 -0.003 0.000 0.265 124 L C 0.652 177.593 176.870 0.117 0.000 1.066 124 L CA -0.799 54.126 54.840 0.141 0.000 0.929 124 L CB -0.302 41.848 42.059 0.151 0.000 1.306 124 L HN 0.413 nan 8.230 nan 0.000 0.434 125 A N 4.887 127.763 122.820 0.094 0.000 2.440 125 A HA 0.623 4.941 4.320 -0.003 0.000 0.251 125 A C -1.601 176.011 177.584 0.048 0.000 1.089 125 A CA -0.815 51.267 52.037 0.075 0.000 0.779 125 A CB -0.572 18.469 19.000 0.068 0.000 1.022 125 A HN 0.592 nan 8.150 nan 0.000 0.492 135 T N 1.586 116.127 114.554 -0.022 0.000 2.749 135 T HA 0.669 5.017 4.350 -0.003 0.000 0.287 135 T C 0.194 174.865 174.700 -0.047 0.000 0.970 135 T CA 0.257 62.334 62.100 -0.038 0.000 0.980 135 T CB 1.455 70.301 68.868 -0.037 0.000 0.924 135 T HN 0.704 nan 8.240 nan 0.000 0.456 136 A N 2.895 125.671 122.820 -0.072 0.000 2.304 136 A HA 0.815 5.133 4.320 -0.003 0.000 0.323 136 A C 0.099 177.605 177.584 -0.130 0.000 1.195 136 A CA -0.838 51.150 52.037 -0.082 0.000 0.826 136 A CB 0.722 19.677 19.000 -0.075 0.000 1.184 136 A HN 0.940 nan 8.150 nan 0.000 0.496 137 A N 2.511 125.273 122.820 -0.096 0.000 2.260 137 A HA 0.654 4.973 4.320 -0.003 0.000 0.308 137 A C -0.715 176.801 177.584 -0.113 0.000 1.254 137 A CA -0.193 51.779 52.037 -0.108 0.000 0.874 137 A CB -0.040 18.934 19.000 -0.043 0.000 1.153 137 A HN 0.699 nan 8.150 nan 0.000 0.527 138 L N 1.869 122.973 121.223 -0.199 0.000 2.333 138 L HA 0.910 5.248 4.340 -0.003 0.000 0.269 138 L C 0.684 177.509 176.870 -0.074 0.000 1.010 138 L CA 0.181 54.932 54.840 -0.147 0.000 0.818 138 L CB 2.077 43.970 42.059 -0.276 0.000 1.306 138 L HN 0.921 nan 8.230 nan 0.000 0.430 139 G N -0.290 108.614 108.800 0.175 0.000 2.645 139 G HA2 0.600 4.558 3.960 -0.003 0.000 0.292 139 G HA3 0.600 4.558 3.960 -0.003 0.000 0.292 139 G C -2.116 173.050 174.900 0.443 0.000 1.415 139 G CA -0.398 44.922 45.100 0.367 0.000 0.785 139 G HN 0.591 nan 8.290 nan 0.000 0.483 140 c N -0.077 118.753 118.600 0.384 0.000 2.516 140 c HA 0.561 5.130 4.570 -0.003 0.000 0.338 140 c C -0.429 173.761 174.090 0.167 0.000 1.132 140 c CA -0.616 55.834 56.329 0.200 0.000 1.310 140 c CB 0.537 43.058 42.510 0.019 0.000 1.898 140 c HN 0.788 nan 8.230 nan 0.000 0.452 141 L N 5.102 126.421 121.223 0.160 0.000 2.260 141 L HA 0.598 4.936 4.340 -0.003 0.000 0.289 141 L C -0.402 176.520 176.870 0.086 0.000 1.057 141 L CA 0.397 55.335 54.840 0.163 0.000 0.811 141 L CB 0.824 43.023 42.059 0.234 0.000 1.184 141 L HN 0.528 nan 8.230 nan 0.000 0.429 142 V N 6.650 126.607 119.914 0.072 0.000 2.277 142 V HA 0.380 4.498 4.120 -0.003 0.000 0.269 142 V C 0.193 176.364 176.094 0.128 0.000 1.036 142 V CA -0.594 61.707 62.300 0.002 0.000 0.821 142 V CB 0.269 32.054 31.823 -0.063 0.000 1.052 142 V HN 0.848 nan 8.190 nan 0.000 0.462 143 K N 2.235 122.698 120.400 0.105 0.000 2.313 143 K HA 0.521 4.840 4.320 -0.003 0.000 0.235 143 K C -0.698 176.013 176.600 0.184 0.000 1.035 143 K CA -0.650 55.752 56.287 0.192 0.000 0.868 143 K CB 1.651 34.265 32.500 0.190 0.000 1.232 143 K HN 0.325 nan 8.250 nan 0.000 0.459 144 D N 0.744 121.239 120.400 0.157 0.000 2.737 144 D HA -0.202 4.436 4.640 -0.003 0.000 0.238 144 D C -1.142 175.259 176.300 0.169 0.000 1.157 144 D CA 1.405 55.473 54.000 0.114 0.000 0.694 144 D CB -1.590 39.270 40.800 0.099 0.000 1.021 144 D HN 0.573 nan 8.370 nan 0.000 0.420 145 Y N -1.451 118.898 120.300 0.081 0.000 2.576 145 Y HA 0.794 5.342 4.550 -0.003 0.000 0.346 145 Y C -1.218 174.870 175.900 0.314 0.000 1.018 145 Y CA -1.796 56.339 58.100 0.059 0.000 1.050 145 Y CB 1.754 40.077 38.460 -0.227 0.000 1.280 145 Y HN -0.038 nan 8.280 nan 0.000 0.474 146 F N 4.104 124.229 119.950 0.292 0.000 2.654 146 F HA 0.662 5.187 4.527 -0.004 0.000 0.314 146 F C -3.135 172.916 175.800 0.418 0.000 1.116 146 F CA -1.776 56.415 58.000 0.320 0.000 1.017 146 F CB 2.361 41.469 39.000 0.180 0.000 1.285 146 F HN 0.483 nan 8.300 nan 0.000 0.448 147 P HA 0.301 nan 4.420 nan 0.000 0.325 147 P C -1.116 176.099 177.300 -0.142 0.000 1.298 147 P CA -0.262 62.368 63.100 -0.784 0.000 0.771 147 P CB 1.497 32.572 31.700 -1.041 0.000 1.389 148 E N 0.096 120.072 120.200 -0.374 0.000 2.349 148 E HA 0.312 4.660 4.350 -0.003 0.000 0.262 148 E C -1.713 174.822 176.600 -0.108 0.000 1.088 148 E CA -1.189 55.084 56.400 -0.212 0.000 0.899 148 E CB 0.088 29.531 29.700 -0.429 0.000 1.044 148 E HN 0.434 nan 8.360 nan 0.000 0.420 149 P HA 0.366 nan 4.420 nan 0.000 0.286 149 P C -1.027 176.315 177.300 0.070 0.000 1.292 149 P CA -0.587 62.517 63.100 0.006 0.000 0.842 149 P CB 1.491 33.176 31.700 -0.025 0.000 1.207 150 V N -0.661 119.242 119.914 -0.019 0.000 2.760 150 V HA 0.433 4.552 4.120 -0.003 0.000 0.309 150 V C -0.650 175.381 176.094 -0.104 0.000 1.077 150 V CA -0.266 61.951 62.300 -0.139 0.000 0.910 150 V CB 2.295 33.753 31.823 -0.609 0.000 1.008 150 V HN 0.650 nan 8.190 nan 0.000 0.424 151 T N 5.014 119.513 114.554 -0.092 0.000 2.855 151 T HA 0.748 5.096 4.350 -0.003 0.000 0.281 151 T C -0.838 173.806 174.700 -0.094 0.000 1.007 151 T CA -0.305 61.754 62.100 -0.069 0.000 1.009 151 T CB 1.566 70.405 68.868 -0.048 0.000 0.983 151 T HN 0.514 nan 8.240 nan 0.000 0.455 152 V N 2.596 122.467 119.914 -0.072 0.000 2.876 152 V HA 0.903 5.022 4.120 -0.003 0.000 0.312 152 V C -0.375 175.678 176.094 -0.068 0.000 1.085 152 V CA -0.798 61.438 62.300 -0.107 0.000 0.945 152 V CB 2.191 33.963 31.823 -0.085 0.000 1.017 152 V HN 1.103 nan 8.190 nan 0.000 0.428 153 S N 1.257 116.866 115.700 -0.153 0.000 2.615 153 S HA 0.780 5.249 4.470 -0.003 0.000 0.269 153 S C -2.211 172.265 174.600 -0.207 0.000 1.161 153 S CA -0.891 57.286 58.200 -0.038 0.000 0.817 153 S CB 1.549 64.743 63.200 -0.010 0.000 1.131 153 S HN 0.536 nan 8.310 nan 0.000 0.467 154 W N 0.760 122.068 121.300 0.013 0.000 2.736 154 W HA 0.604 5.263 4.660 -0.001 0.000 0.335 154 W C -0.130 176.413 176.519 0.040 0.000 1.059 154 W CA -0.232 57.136 57.345 0.038 0.000 1.226 154 W CB 0.856 30.348 29.460 0.054 0.000 1.416 154 W HN 0.861 nan 8.180 nan 0.000 0.505 155 N N 1.368 120.208 118.700 0.234 0.000 2.716 155 N HA -0.246 4.492 4.740 -0.003 0.000 0.250 155 N C 0.134 175.689 175.510 0.076 0.000 1.033 155 N CA 1.670 54.803 53.050 0.138 0.000 0.727 155 N CB -1.699 36.884 38.487 0.159 0.000 0.950 155 N HN 0.525 nan 8.380 nan 0.000 0.541 156 S N -3.045 112.679 115.700 0.039 0.000 3.635 156 S HA -0.114 4.355 4.470 -0.003 0.000 0.328 156 S C 1.342 175.959 174.600 0.029 0.000 1.135 156 S CA 1.664 59.872 58.200 0.014 0.000 0.942 156 S CB -1.559 61.645 63.200 0.005 0.000 0.930 156 S HN 1.654 nan 8.310 nan 0.000 0.512 157 G N -0.600 108.234 108.800 0.056 0.000 2.195 157 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.246 157 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.246 157 G C 0.854 175.790 174.900 0.060 0.000 0.984 157 G CA 0.920 46.054 45.100 0.056 0.000 0.633 157 G HN 1.658 nan 8.290 nan 0.000 0.525 158 A N -0.658 122.202 122.820 0.067 0.000 1.930 158 A HA 0.555 4.873 4.320 -0.003 0.000 0.215 158 A C 1.326 178.952 177.584 0.070 0.000 1.176 158 A CA 1.676 53.747 52.037 0.056 0.000 0.632 158 A CB -0.007 19.021 19.000 0.047 0.000 0.819 158 A HN 1.406 nan 8.150 nan 0.000 0.445 159 L N 1.454 122.745 121.223 0.114 0.000 2.268 159 L HA 0.440 4.778 4.340 -0.003 0.000 0.289 159 L C 0.885 177.807 176.870 0.087 0.000 1.064 159 L CA 1.096 56.004 54.840 0.112 0.000 0.824 159 L CB 0.739 42.912 42.059 0.191 0.000 1.202 159 L HN 0.310 nan 8.230 nan 0.000 0.433 160 T N -0.859 113.711 114.554 0.026 0.000 3.028 160 T HA 0.216 4.565 4.350 -0.003 0.000 0.250 160 T C 0.777 175.437 174.700 -0.066 0.000 0.979 160 T CA 0.228 62.327 62.100 -0.001 0.000 1.004 160 T CB -0.244 68.628 68.868 0.007 0.000 1.120 160 T HN 0.456 nan 8.240 nan 0.000 0.482 161 S N 1.355 117.015 115.700 -0.068 0.000 2.552 161 S HA 0.446 4.915 4.470 -0.003 0.000 0.289 161 S C 1.568 176.064 174.600 -0.173 0.000 1.304 161 S CA 0.528 58.668 58.200 -0.099 0.000 1.063 161 S CB 0.109 63.269 63.200 -0.067 0.000 0.848 161 S HN 1.187 nan 8.310 nan 0.000 0.499 162 G N 1.057 109.723 108.800 -0.223 0.000 2.168 162 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.263 162 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.263 162 G C 0.223 174.813 174.900 -0.515 0.000 0.977 162 G CA 0.295 45.197 45.100 -0.330 0.000 0.659 162 G HN 1.469 nan 8.290 nan 0.000 0.533 163 V N -1.756 117.881 119.914 -0.461 0.000 2.567 163 V HA 0.812 4.930 4.120 -0.003 0.000 0.289 163 V C -0.045 175.743 176.094 -0.509 0.000 1.049 163 V CA -1.116 60.930 62.300 -0.424 0.000 0.969 163 V CB 1.448 33.154 31.823 -0.195 0.000 0.995 163 V HN 0.307 nan 8.190 nan 0.000 0.471 164 H N 2.556 121.555 119.070 -0.119 0.000 2.823 164 H HA 0.500 5.055 4.556 -0.003 0.000 0.332 164 H C -0.627 174.565 175.328 -0.226 0.000 0.980 164 H CA -0.420 55.471 56.048 -0.260 0.000 1.286 164 H CB 1.880 31.402 29.762 -0.400 0.000 1.541 164 H HN 0.820 nan 8.280 nan 0.000 0.521 165 T N 5.126 119.631 114.554 -0.081 0.000 2.788 165 T HA 0.299 4.647 4.350 -0.003 0.000 0.296 165 T C 0.285 174.932 174.700 -0.089 0.000 1.009 165 T CA -0.505 61.613 62.100 0.030 0.000 0.949 165 T CB -0.015 68.901 68.868 0.080 0.000 0.946 165 T HN 0.162 nan 8.240 nan 0.000 0.453 166 F N 3.648 123.671 119.950 0.122 0.000 2.418 166 F HA 0.358 4.883 4.527 -0.003 0.000 0.341 166 F C -1.620 174.235 175.800 0.091 0.000 1.120 166 F CA -2.273 55.783 58.000 0.094 0.000 1.232 166 F CB -0.081 38.970 39.000 0.086 0.000 1.175 166 F HN 0.327 nan 8.300 nan 0.000 0.569 167 P HA 0.115 nan 4.420 nan 0.000 0.265 167 P C -0.799 176.627 177.300 0.210 0.000 1.193 167 P CA -0.110 63.096 63.100 0.177 0.000 0.765 167 P CB 0.436 32.224 31.700 0.146 0.000 0.823 168 A N 3.212 126.148 122.820 0.194 0.000 2.466 168 A HA 0.307 4.625 4.320 -0.003 0.000 0.238 168 A C -0.104 177.620 177.584 0.232 0.000 1.074 168 A CA 0.075 52.256 52.037 0.240 0.000 0.774 168 A CB 0.087 19.235 19.000 0.247 0.000 1.015 168 A HN 0.390 nan 8.150 nan 0.000 0.498 169 V N 2.436 122.489 119.914 0.231 0.000 2.604 169 V HA 0.328 4.447 4.120 -0.003 0.000 0.305 169 V C -0.367 175.801 176.094 0.123 0.000 1.043 169 V CA -0.616 61.784 62.300 0.166 0.000 0.888 169 V CB 1.507 33.389 31.823 0.098 0.000 0.995 169 V HN 0.823 nan 8.190 nan 0.000 0.429 170 L N 5.187 126.435 121.223 0.042 0.000 2.315 170 L HA 0.393 4.731 4.340 -0.003 0.000 0.283 170 L C 0.311 177.090 176.870 -0.151 0.000 1.089 170 L CA 0.695 55.404 54.840 -0.219 0.000 0.833 170 L CB 0.647 42.574 42.059 -0.219 0.000 1.170 170 L HN 0.719 nan 8.230 nan 0.000 0.442 171 Q N 2.429 122.119 119.800 -0.184 0.000 2.318 171 Q HA 0.221 4.560 4.340 -0.003 0.000 0.222 171 Q C 1.208 177.145 176.000 -0.105 0.000 1.003 171 Q CA -0.124 55.616 55.803 -0.106 0.000 0.936 171 Q CB 1.014 29.704 28.738 -0.080 0.000 1.204 171 Q HN 0.777 nan 8.270 nan 0.000 0.524 172 S N 0.185 115.845 115.700 -0.066 0.000 2.442 172 S HA -0.150 4.318 4.470 -0.003 0.000 0.236 172 S C 1.706 176.265 174.600 -0.068 0.000 1.007 172 S CA 1.370 59.535 58.200 -0.057 0.000 0.965 172 S CB -0.162 63.016 63.200 -0.037 0.000 0.773 172 S HN 0.721 nan 8.310 nan 0.000 0.504 173 S N 0.291 115.944 115.700 -0.078 0.000 2.527 173 S HA 0.343 4.811 4.470 -0.003 0.000 0.222 173 S C 1.501 176.028 174.600 -0.122 0.000 0.985 173 S CA 0.610 58.760 58.200 -0.083 0.000 0.921 173 S CB -0.058 63.103 63.200 -0.064 0.000 0.772 173 S HN 0.744 nan 8.310 nan 0.000 0.529 174 G N 0.544 109.249 108.800 -0.158 0.000 2.141 174 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.231 174 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.231 174 G C -0.217 174.537 174.900 -0.244 0.000 0.984 174 G CA 0.149 45.126 45.100 -0.205 0.000 0.660 174 G HN 0.517 nan 8.290 nan 0.000 0.525 175 L N -0.191 120.895 121.223 -0.229 0.000 2.334 175 L HA 0.696 5.034 4.340 -0.003 0.000 0.273 175 L C 0.435 177.099 176.870 -0.343 0.000 1.013 175 L CA -1.546 53.184 54.840 -0.184 0.000 0.816 175 L CB 1.219 43.238 42.059 -0.067 0.000 1.278 175 L HN 0.091 nan 8.230 nan 0.000 0.431 176 Y N 0.472 120.574 120.300 -0.330 0.000 2.334 176 Y HA 0.527 5.075 4.550 -0.003 0.000 0.325 176 Y C 0.608 176.273 175.900 -0.391 0.000 1.308 176 Y CA -0.071 57.742 58.100 -0.478 0.000 1.389 176 Y CB 1.672 39.602 38.460 -0.884 0.000 1.328 176 Y HN 0.497 nan 8.280 nan 0.000 0.532 177 S N 1.203 116.956 115.700 0.089 0.000 2.542 177 S HA 0.746 5.214 4.470 -0.003 0.000 0.276 177 S C -1.933 172.837 174.600 0.283 0.000 1.148 177 S CA -0.665 57.681 58.200 0.243 0.000 0.886 177 S CB 0.524 63.808 63.200 0.140 0.000 1.109 177 S HN 0.676 nan 8.310 nan 0.000 0.458 178 L N 0.617 122.015 121.223 0.293 0.000 2.801 178 L HA 0.986 5.324 4.340 -0.003 0.000 0.264 178 L C -0.926 176.067 176.870 0.204 0.000 1.086 178 L CA -0.583 54.403 54.840 0.243 0.000 0.920 178 L CB 1.225 43.451 42.059 0.278 0.000 1.529 178 L HN 0.459 nan 8.230 nan 0.000 0.399 179 S N -0.425 115.424 115.700 0.248 0.000 2.549 179 S HA 0.792 5.260 4.470 -0.003 0.000 0.280 179 S C -1.223 173.626 174.600 0.415 0.000 1.109 179 S CA -0.584 57.777 58.200 0.268 0.000 0.905 179 S CB 1.748 65.060 63.200 0.187 0.000 1.081 179 S HN 0.856 nan 8.310 nan 0.000 0.477 180 S N 1.765 117.688 115.700 0.373 0.000 2.502 180 S HA 0.823 5.291 4.470 -0.003 0.000 0.304 180 S C -0.584 174.322 174.600 0.510 0.000 1.097 180 S CA -0.560 57.903 58.200 0.439 0.000 1.045 180 S CB 0.588 64.034 63.200 0.410 0.000 1.019 180 S HN 0.796 nan 8.310 nan 0.000 0.481 181 V N 2.264 122.405 119.914 0.377 0.000 3.102 181 V HA 1.028 5.146 4.120 -0.003 0.000 0.312 181 V C -0.685 175.310 176.094 -0.165 0.000 1.135 181 V CA -0.683 61.717 62.300 0.168 0.000 1.022 181 V CB 1.462 33.433 31.823 0.247 0.000 1.056 181 V HN 0.778 nan 8.190 nan 0.000 0.436 182 V N 0.518 120.190 119.914 -0.404 0.000 3.147 182 V HA 0.676 4.794 4.120 -0.003 0.000 0.299 182 V C -0.629 175.209 176.094 -0.427 0.000 1.302 182 V CA 0.136 62.105 62.300 -0.550 0.000 1.015 182 V CB 2.677 33.910 31.823 -0.983 0.000 1.086 182 V HN 1.201 nan 8.190 nan 0.000 0.437 183 T N 4.763 119.113 114.554 -0.340 0.000 2.788 183 T HA 0.619 4.968 4.350 -0.003 0.000 0.296 183 T C -0.486 174.050 174.700 -0.273 0.000 1.009 183 T CA -0.063 61.886 62.100 -0.253 0.000 0.949 183 T CB 0.908 69.686 68.868 -0.150 0.000 0.946 183 T HN 1.126 nan 8.240 nan 0.000 0.453 184 V N 2.578 122.301 119.914 -0.319 0.000 2.919 184 V HA 0.862 4.980 4.120 -0.003 0.000 0.316 184 V C -2.757 173.250 176.094 -0.146 0.000 1.077 184 V CA -3.145 58.986 62.300 -0.282 0.000 0.977 184 V CB 1.862 33.329 31.823 -0.593 0.000 1.039 184 V HN 0.488 nan 8.190 nan 0.000 0.441 185 P HA 0.260 nan 4.420 nan 0.000 0.276 185 P C 0.646 177.951 177.300 0.009 0.000 1.230 185 P CA 0.085 63.176 63.100 -0.015 0.000 0.776 185 P CB 1.634 33.340 31.700 0.011 0.000 0.888 186 S N 2.686 118.386 115.700 0.001 0.000 2.372 186 S HA -0.195 4.273 4.470 -0.003 0.000 0.227 186 S C 1.990 176.616 174.600 0.044 0.000 1.044 186 S CA 2.317 60.527 58.200 0.017 0.000 1.050 186 S CB -1.047 62.157 63.200 0.008 0.000 0.901 186 S HN 0.759 nan 8.310 nan 0.000 0.447 187 S N 1.440 117.162 115.700 0.036 0.000 2.462 187 S HA -0.107 4.361 4.470 -0.003 0.000 0.243 187 S C 1.772 176.406 174.600 0.057 0.000 1.003 187 S CA 1.299 59.523 58.200 0.039 0.000 0.970 187 S CB -0.558 62.658 63.200 0.027 0.000 0.762 187 S HN 0.364 nan 8.310 nan 0.000 0.510 188 S N 1.832 117.588 115.700 0.093 0.000 2.368 188 S HA 0.185 4.653 4.470 -0.003 0.000 0.224 188 S C 0.936 175.610 174.600 0.123 0.000 1.029 188 S CA 0.506 58.783 58.200 0.129 0.000 0.988 188 S CB -0.613 62.750 63.200 0.272 0.000 0.838 188 S HN 0.523 nan 8.310 nan 0.000 0.462 189 L N 0.301 121.626 121.223 0.170 0.000 2.472 189 L HA 0.269 4.608 4.340 -0.003 0.000 0.273 189 L C 1.892 178.802 176.870 0.067 0.000 1.254 189 L CA 0.367 55.292 54.840 0.141 0.000 0.823 189 L CB -0.492 41.647 42.059 0.133 0.000 1.096 189 L HN 0.450 nan 8.230 nan 0.000 0.521 190 G N -0.390 108.440 108.800 0.050 0.000 2.640 190 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.226 190 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.226 190 G C 0.975 175.881 174.900 0.010 0.000 1.222 190 G CA 0.802 45.919 45.100 0.029 0.000 0.729 190 G HN 0.731 nan 8.290 nan 0.000 0.516 191 T N 0.118 114.672 114.554 -0.001 0.000 2.955 191 T HA 0.436 4.785 4.350 -0.003 0.000 0.251 191 T C 0.688 175.359 174.700 -0.049 0.000 1.002 191 T CA 1.410 63.500 62.100 -0.017 0.000 0.970 191 T CB 0.163 69.024 68.868 -0.011 0.000 1.091 191 T HN 0.518 nan 8.240 nan 0.000 0.495 192 Q N 1.932 121.683 119.800 -0.081 0.000 2.365 192 Q HA 0.503 4.841 4.340 -0.003 0.000 0.269 192 Q C -0.725 175.105 176.000 -0.283 0.000 1.061 192 Q CA -0.757 54.934 55.803 -0.186 0.000 0.816 192 Q CB 2.191 30.787 28.738 -0.236 0.000 1.325 192 Q HN 0.375 nan 8.270 nan 0.000 0.446 193 T N -1.407 112.972 114.554 -0.292 0.000 2.907 193 T HA 0.566 4.914 4.350 -0.003 0.000 0.284 193 T C -0.879 173.598 174.700 -0.372 0.000 1.004 193 T CA -0.493 61.472 62.100 -0.225 0.000 1.063 193 T CB 0.601 69.424 68.868 -0.076 0.000 0.992 193 T HN 0.348 nan 8.240 nan 0.000 0.483 194 Y N 1.208 121.581 120.300 0.122 0.000 2.326 194 Y HA 0.606 5.154 4.550 -0.003 0.000 0.331 194 Y C -0.104 175.961 175.900 0.275 0.000 0.962 194 Y CA -1.385 56.847 58.100 0.219 0.000 1.167 194 Y CB 1.225 39.808 38.460 0.204 0.000 1.148 194 Y HN 0.592 nan 8.280 nan 0.000 0.463 195 I N 3.891 124.688 120.570 0.379 0.000 2.465 195 I HA 0.398 4.567 4.170 -0.003 0.000 0.291 195 I C -0.620 175.414 176.117 -0.139 0.000 1.014 195 I CA -0.968 60.407 61.300 0.125 0.000 1.093 195 I CB 1.432 39.456 38.000 0.039 0.000 1.267 195 I HN 0.631 nan 8.210 nan 0.000 0.431 196 c N 2.798 121.064 118.600 -0.556 0.000 2.295 196 c HA 0.594 5.162 4.570 -0.003 0.000 0.331 196 c C -0.241 173.537 174.090 -0.520 0.000 1.280 196 c CA -0.855 54.835 56.329 -1.065 0.000 1.746 196 c CB -0.459 41.134 42.510 -1.527 0.000 2.328 196 c HN 0.742 nan 8.230 nan 0.000 0.521 197 N N 2.077 120.522 118.700 -0.425 0.000 2.457 197 N HA 0.523 5.261 4.740 -0.003 0.000 0.250 197 N C -0.855 174.515 175.510 -0.235 0.000 0.982 197 N CA -0.370 52.532 53.050 -0.246 0.000 0.941 197 N CB 1.628 40.020 38.487 -0.158 0.000 1.120 197 N HN 0.656 nan 8.380 nan 0.000 0.505 198 V N 2.475 122.267 119.914 -0.204 0.000 2.328 198 V HA 0.347 4.465 4.120 -0.003 0.000 0.278 198 V C -0.244 175.768 176.094 -0.136 0.000 1.021 198 V CA -0.811 61.375 62.300 -0.189 0.000 0.838 198 V CB 0.513 32.207 31.823 -0.215 0.000 0.999 198 V HN 0.625 nan 8.190 nan 0.000 0.447 199 N N 2.279 120.914 118.700 -0.109 0.000 2.443 199 N HA 0.471 5.209 4.740 -0.003 0.000 0.295 199 N C -0.643 174.861 175.510 -0.009 0.000 1.076 199 N CA -0.526 52.489 53.050 -0.057 0.000 0.919 199 N CB 1.068 39.524 38.487 -0.052 0.000 1.176 199 N HN 0.780 nan 8.380 nan 0.000 0.487 200 H N 1.672 120.672 119.070 -0.116 0.000 3.108 200 H HA 0.169 4.724 4.556 -0.001 0.000 0.301 200 H C 0.024 175.315 175.328 -0.062 0.000 1.139 200 H CA -0.286 55.696 56.048 -0.110 0.000 1.552 200 H CB 0.656 30.347 29.762 -0.118 0.000 1.663 200 H HN 0.532 nan 8.280 nan 0.000 0.517 201 K N 2.763 123.051 120.400 -0.186 0.000 2.057 201 K HA -0.078 4.241 4.320 -0.003 0.000 0.207 201 K C -1.034 175.419 176.600 -0.245 0.000 1.049 201 K CA 1.227 57.409 56.287 -0.176 0.000 0.931 201 K CB -0.699 31.727 32.500 -0.124 0.000 0.714 201 K HN 0.429 nan 8.250 nan 0.000 0.440 202 P HA -0.181 nan 4.420 nan 0.000 0.217 202 P C 1.150 178.333 177.300 -0.196 0.000 1.151 202 P CA 1.696 64.607 63.100 -0.315 0.000 0.849 202 P CB 0.027 31.480 31.700 -0.413 0.000 0.787 203 S N -3.027 112.542 115.700 -0.217 0.000 2.557 203 S HA 0.171 4.640 4.470 -0.003 0.000 0.223 203 S C 0.767 175.373 174.600 0.009 0.000 0.969 203 S CA 0.001 58.205 58.200 0.005 0.000 0.927 203 S CB -1.078 62.238 63.200 0.194 0.000 0.806 203 S HN 0.032 nan 8.310 nan 0.000 0.489 204 N N 1.144 119.820 118.700 -0.041 0.000 2.721 204 N HA -0.153 4.585 4.740 -0.003 0.000 0.249 204 N C -1.064 174.449 175.510 0.005 0.000 1.072 204 N CA 1.139 54.176 53.050 -0.022 0.000 0.710 204 N CB -1.873 36.605 38.487 -0.014 0.000 0.993 204 N HN 0.531 nan 8.380 nan 0.000 0.547 205 T N 1.000 115.573 114.554 0.033 0.000 2.795 205 T HA 0.403 4.751 4.350 -0.003 0.000 0.282 205 T C 0.181 174.887 174.700 0.010 0.000 0.980 205 T CA -0.470 61.654 62.100 0.040 0.000 1.012 205 T CB 1.507 70.429 68.868 0.089 0.000 0.936 205 T HN 0.306 nan 8.240 nan 0.000 0.457 206 K N 3.140 123.530 120.400 -0.016 0.000 2.690 206 K HA 0.574 4.893 4.320 -0.003 0.000 0.243 206 K C -1.759 174.810 176.600 -0.052 0.000 0.982 206 K CA -0.507 55.757 56.287 -0.038 0.000 0.955 206 K CB 0.927 33.407 32.500 -0.034 0.000 1.185 206 K HN 0.373 nan 8.250 nan 0.000 0.467 207 V N 3.357 123.226 119.914 -0.076 0.000 2.604 207 V HA 0.395 4.513 4.120 -0.003 0.000 0.305 207 V C -0.874 175.155 176.094 -0.109 0.000 1.043 207 V CA -0.824 61.425 62.300 -0.086 0.000 0.888 207 V CB 1.972 33.736 31.823 -0.097 0.000 0.995 207 V HN 0.777 nan 8.190 nan 0.000 0.429 208 D N 3.364 123.709 120.400 -0.091 0.000 2.192 208 D HA 0.566 5.204 4.640 -0.003 0.000 0.246 208 D C -0.492 175.754 176.300 -0.090 0.000 1.042 208 D CA -0.543 53.396 54.000 -0.102 0.000 0.847 208 D CB 2.269 43.027 40.800 -0.071 0.000 1.186 208 D HN 0.288 nan 8.370 nan 0.000 0.461 209 K N 1.254 121.586 120.400 -0.112 0.000 2.545 209 K HA 0.208 4.526 4.320 -0.003 0.000 0.252 209 K C -0.875 175.710 176.600 -0.025 0.000 0.948 209 K CA -0.691 55.556 56.287 -0.067 0.000 0.827 209 K CB 1.379 33.829 32.500 -0.084 0.000 1.128 209 K HN 0.138 nan 8.250 nan 0.000 0.429 210 K N 3.632 124.048 120.400 0.027 0.000 2.312 210 K HA 0.304 4.622 4.320 -0.003 0.000 0.287 210 K C -0.936 175.740 176.600 0.126 0.000 1.062 210 K CA -0.544 55.793 56.287 0.082 0.000 0.934 210 K CB 0.705 33.244 32.500 0.065 0.000 1.027 210 K HN 0.325 nan 8.250 nan 0.000 0.478 211 V N 4.570 124.609 119.914 0.209 0.000 2.394 211 V HA 0.367 4.485 4.120 -0.003 0.000 0.282 211 V C -0.283 175.936 176.094 0.208 0.000 1.031 211 V CA -0.492 61.942 62.300 0.222 0.000 0.881 211 V CB 1.104 33.119 31.823 0.320 0.000 0.982 211 V HN 0.923 nan 8.190 nan 0.000 0.451 212 E N 4.811 125.100 120.200 0.149 0.000 2.372 212 E HA 0.411 4.760 4.350 -0.003 0.000 0.279 212 E C -2.325 174.330 176.600 0.093 0.000 0.946 212 E CA -1.514 54.963 56.400 0.127 0.000 0.769 212 E CB 2.802 32.566 29.700 0.107 0.000 1.230 212 E HN 0.323 nan 8.360 nan 0.000 0.442 213 P HA -0.215 nan 4.420 nan 0.000 0.217 213 P C -0.197 177.133 177.300 0.050 0.000 1.148 213 P CA 0.982 64.117 63.100 0.057 0.000 0.834 213 P CB 0.114 31.845 31.700 0.051 0.000 0.783 214 K N 0.000 120.431 120.400 0.052 0.000 2.780 214 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 214 K CA 0.000 56.313 56.287 0.044 0.000 0.838 214 K CB 0.000 32.529 32.500 0.048 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543