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 1mvf_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLVESGGGSV QAGGSLRLSC AASGFXXSRK YMGWFRQAPG KEREGVAAIF DATA SEQUENCE IDNGNTIYAD SVQGRFTISQ DNAKNTVYLQ MNSLKPEDTA MYYCAASSRW DATA SEQUENCE MDYSALTAKA YNSWGQGTQV TVSS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.969 176.000 -0.052 0.000 1.003 3 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 3 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 4 L N 1.317 122.512 121.223 -0.047 0.000 2.346 4 L HA 0.973 5.312 4.340 -0.001 0.000 0.276 4 L C -0.441 176.407 176.870 -0.036 0.000 1.006 4 L CA -1.551 53.246 54.840 -0.072 0.000 0.817 4 L CB 2.413 44.404 42.059 -0.114 0.000 1.272 4 L HN 0.561 nan 8.230 nan 0.000 0.421 5 V N 1.818 121.706 119.914 -0.043 0.000 2.524 5 V HA 0.300 4.419 4.120 -0.001 0.000 0.297 5 V C -0.571 175.529 176.094 0.009 0.000 1.035 5 V CA -0.734 61.561 62.300 -0.008 0.000 0.867 5 V CB 1.819 33.639 31.823 -0.004 0.000 1.004 5 V HN 0.704 nan 8.190 nan 0.000 0.426 6 E N 2.548 122.779 120.200 0.052 0.000 2.283 6 E HA 0.826 5.175 4.350 -0.001 0.000 0.267 6 E C 0.034 176.702 176.600 0.113 0.000 1.045 6 E CA -0.345 56.145 56.400 0.150 0.000 0.884 6 E CB 1.639 31.501 29.700 0.271 0.000 1.106 6 E HN 0.860 nan 8.360 nan 0.000 0.408 7 S N -0.951 114.828 115.700 0.132 0.000 2.636 7 S HA 0.666 5.135 4.470 -0.001 0.000 0.268 7 S C 0.553 175.172 174.600 0.031 0.000 1.159 7 S CA -0.448 57.789 58.200 0.061 0.000 0.815 7 S CB 1.232 64.459 63.200 0.045 0.000 1.130 7 S HN 1.083 nan 8.310 nan 0.000 0.471 8 G N -0.366 108.431 108.800 -0.005 0.000 2.194 8 G HA2 0.025 3.984 3.960 -0.001 0.000 0.236 8 G HA3 0.025 3.984 3.960 -0.001 0.000 0.236 8 G C 0.854 175.700 174.900 -0.090 0.000 0.987 8 G CA 0.247 45.319 45.100 -0.046 0.000 0.635 8 G HN 1.719 nan 8.290 nan 0.000 0.520 9 G N -0.138 108.616 108.800 -0.077 0.000 2.690 9 G HA2 0.641 4.600 3.960 -0.001 0.000 0.239 9 G HA3 0.641 4.600 3.960 -0.001 0.000 0.239 9 G C 0.637 175.491 174.900 -0.078 0.000 1.233 9 G CA 1.059 46.101 45.100 -0.096 0.000 0.847 9 G HN 1.722 nan 8.290 nan 0.000 0.588 10 G N -1.655 107.097 108.800 -0.079 0.000 2.342 10 G HA2 0.493 4.452 3.960 -0.001 0.000 0.297 10 G HA3 0.493 4.452 3.960 -0.001 0.000 0.297 10 G C -1.183 173.688 174.900 -0.049 0.000 1.313 10 G CA -0.296 44.769 45.100 -0.058 0.000 0.830 10 G HN 0.967 nan 8.290 nan 0.000 0.506 11 S N -0.239 115.440 115.700 -0.036 0.000 2.498 11 S HA 0.760 5.230 4.470 -0.001 0.000 0.317 11 S C 0.042 174.624 174.600 -0.030 0.000 1.090 11 S CA -0.249 57.936 58.200 -0.025 0.000 1.089 11 S CB 1.182 64.374 63.200 -0.012 0.000 0.997 11 S HN 1.692 nan 8.310 nan 0.000 0.470 12 V N -0.265 119.631 119.914 -0.030 0.000 3.160 12 V HA 1.005 5.125 4.120 -0.001 0.000 0.310 12 V C -0.252 175.832 176.094 -0.017 0.000 1.181 12 V CA -1.101 61.180 62.300 -0.031 0.000 1.047 12 V CB 0.879 32.673 31.823 -0.049 0.000 1.068 12 V HN 0.799 nan 8.190 nan 0.000 0.441 13 Q N 0.524 120.314 119.800 -0.016 0.000 2.260 13 Q HA 0.823 5.162 4.340 -0.001 0.000 0.242 13 Q C 0.525 176.523 176.000 -0.004 0.000 0.932 13 Q CA -0.537 55.262 55.803 -0.007 0.000 0.891 13 Q CB 0.905 29.638 28.738 -0.007 0.000 1.222 13 Q HN 2.474 nan 8.270 nan 0.000 0.453 14 A N -0.004 122.819 122.820 0.005 0.000 2.587 14 A HA 0.473 4.793 4.320 -0.001 0.000 0.235 14 A C 1.701 179.288 177.584 0.006 0.000 1.044 14 A CA 1.191 53.235 52.037 0.012 0.000 0.754 14 A CB -0.784 18.226 19.000 0.016 0.000 0.968 14 A HN 2.650 nan 8.150 nan 0.000 0.509 15 G N 1.242 110.049 108.800 0.011 0.000 2.176 15 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.253 15 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.253 15 G C 0.951 175.845 174.900 -0.010 0.000 0.979 15 G CA 0.628 45.731 45.100 0.004 0.000 0.641 15 G HN 1.998 nan 8.290 nan 0.000 0.530 16 G N -0.392 108.396 108.800 -0.019 0.000 2.580 16 G HA2 0.618 4.578 3.960 -0.001 0.000 0.278 16 G HA3 0.618 4.578 3.960 -0.001 0.000 0.278 16 G C 0.149 175.011 174.900 -0.063 0.000 1.212 16 G CA 0.717 45.795 45.100 -0.038 0.000 0.939 16 G HN 0.761 nan 8.290 nan 0.000 0.513 17 S N -1.479 114.172 115.700 -0.081 0.000 2.718 17 S HA 0.788 5.257 4.470 -0.001 0.000 0.300 17 S C -0.973 173.538 174.600 -0.149 0.000 1.117 17 S CA -0.398 57.729 58.200 -0.121 0.000 1.002 17 S CB 1.650 64.787 63.200 -0.104 0.000 1.092 17 S HN 0.634 nan 8.310 nan 0.000 0.542 18 L N 1.130 122.230 121.223 -0.204 0.000 2.700 18 L HA 0.471 4.811 4.340 -0.001 0.000 0.255 18 L C -1.459 175.250 176.870 -0.268 0.000 0.933 18 L CA -0.170 54.539 54.840 -0.219 0.000 0.920 18 L CB 1.754 43.662 42.059 -0.252 0.000 1.472 18 L HN 0.703 nan 8.230 nan 0.000 0.426 19 R N 4.140 124.512 120.500 -0.214 0.000 2.476 19 R HA 0.747 5.087 4.340 -0.001 0.000 0.305 19 R C -1.674 174.512 176.300 -0.190 0.000 0.965 19 R CA -0.642 55.337 56.100 -0.200 0.000 0.867 19 R CB 1.106 31.343 30.300 -0.104 0.000 1.176 19 R HN 0.715 nan 8.270 nan 0.000 0.447 20 L N 2.401 123.439 121.223 -0.310 0.000 2.325 20 L HA 0.503 4.843 4.340 -0.001 0.000 0.279 20 L C -0.091 176.754 176.870 -0.043 0.000 1.054 20 L CA -0.642 54.011 54.840 -0.312 0.000 0.804 20 L CB 1.967 43.533 42.059 -0.821 0.000 1.200 20 L HN 0.594 nan 8.230 nan 0.000 0.436 21 S N 0.733 116.512 115.700 0.132 0.000 2.542 21 S HA 0.518 4.988 4.470 -0.001 0.000 0.293 21 S C -1.203 173.541 174.600 0.239 0.000 1.089 21 S CA -0.559 57.730 58.200 0.148 0.000 0.961 21 S CB 2.135 65.376 63.200 0.070 0.000 1.062 21 S HN 0.709 nan 8.310 nan 0.000 0.483 22 C N 3.031 122.369 119.300 0.064 0.000 2.432 22 C HA 0.815 5.275 4.460 -0.001 0.000 0.334 22 C C -0.099 174.800 174.990 -0.152 0.000 1.155 22 C CA -0.400 58.589 59.018 -0.049 0.000 1.335 22 C CB -0.787 26.786 27.740 -0.278 0.000 1.964 22 C HN 0.977 nan 8.230 nan 0.000 0.444 23 A N 4.641 127.398 122.820 -0.105 0.000 2.274 23 A HA 0.816 5.136 4.320 -0.001 0.000 0.309 23 A C 0.140 177.666 177.584 -0.097 0.000 1.226 23 A CA 0.041 52.019 52.037 -0.098 0.000 0.853 23 A CB 0.687 19.652 19.000 -0.057 0.000 1.146 23 A HN 1.811 nan 8.150 nan 0.000 0.518 24 A N 2.533 125.293 122.820 -0.100 0.000 2.304 24 A HA 0.754 5.073 4.320 -0.001 0.000 0.323 24 A C 0.316 177.859 177.584 -0.068 0.000 1.195 24 A CA 0.089 52.068 52.037 -0.096 0.000 0.826 24 A CB 0.527 19.458 19.000 -0.117 0.000 1.184 24 A HN 1.819 nan 8.150 nan 0.000 0.496 25 S N 1.327 116.992 115.700 -0.059 0.000 2.632 25 S HA 0.963 5.432 4.470 -0.001 0.000 0.289 25 S C 0.318 174.891 174.600 -0.044 0.000 1.115 25 S CA 0.091 58.265 58.200 -0.044 0.000 0.889 25 S CB 1.446 64.627 63.200 -0.032 0.000 1.116 25 S HN 2.684 nan 8.310 nan 0.000 0.486 26 G N 0.026 108.804 108.800 -0.036 0.000 2.594 26 G HA2 0.324 4.283 3.960 -0.001 0.000 0.217 26 G HA3 0.324 4.283 3.960 -0.001 0.000 0.217 26 G C 0.025 174.902 174.900 -0.038 0.000 1.163 26 G CA -0.220 44.859 45.100 -0.035 0.000 1.074 26 G HN 1.914 nan 8.290 nan 0.000 0.589 31 R N 2.064 122.454 120.500 -0.184 0.000 2.347 31 R HA 0.492 4.831 4.340 -0.001 0.000 0.304 31 R C 0.873 176.976 176.300 -0.328 0.000 1.072 31 R CA -0.342 55.588 56.100 -0.284 0.000 0.980 31 R CB 0.540 30.704 30.300 -0.226 0.000 0.986 31 R HN 0.074 nan 8.270 nan 0.000 0.448 32 K N 2.422 122.456 120.400 -0.611 0.000 2.168 32 K HA 0.056 4.375 4.320 -0.001 0.000 0.201 32 K C 0.023 176.368 176.600 -0.425 0.000 1.049 32 K CA 1.162 56.986 56.287 -0.771 0.000 0.974 32 K CB 0.235 31.663 32.500 -1.786 0.000 0.792 32 K HN 0.609 nan 8.250 nan 0.000 0.463 33 Y N -1.973 118.072 120.300 -0.424 0.000 2.624 33 Y HA 0.633 5.183 4.550 -0.001 0.000 0.334 33 Y C -0.837 174.912 175.900 -0.253 0.000 1.155 33 Y CA -1.471 56.418 58.100 -0.351 0.000 1.046 33 Y CB 0.908 39.042 38.460 -0.544 0.000 1.316 33 Y HN -0.252 nan 8.280 nan 0.000 0.457 34 M N 1.575 121.180 119.600 0.008 0.000 2.572 34 M HA 0.828 5.307 4.480 -0.001 0.000 0.299 34 M C -0.400 175.914 176.300 0.024 0.000 1.205 34 M CA -0.742 54.575 55.300 0.028 0.000 0.876 34 M CB 3.014 35.515 32.600 -0.165 0.000 1.728 34 M HN 1.069 nan 8.290 nan 0.000 0.458 35 G N 0.442 109.145 108.800 -0.160 0.000 2.690 35 G HA2 0.708 4.667 3.960 -0.001 0.000 0.291 35 G HA3 0.708 4.667 3.960 -0.001 0.000 0.291 35 G C -2.695 171.927 174.900 -0.464 0.000 1.403 35 G CA -0.558 44.356 45.100 -0.309 0.000 0.864 35 G HN 0.702 nan 8.290 nan 0.000 0.480 36 W N 0.000 121.152 121.300 -0.248 0.000 2.478 36 W HA 0.712 5.372 4.660 -0.001 0.000 0.318 36 W C -0.791 175.581 176.519 -0.245 0.000 1.062 36 W CA -0.516 56.792 57.345 -0.062 0.000 1.210 36 W CB 1.814 31.336 29.460 0.104 0.000 1.325 36 W HN 0.284 nan 8.180 nan 0.000 0.496 37 F N 2.175 122.322 119.950 0.329 0.000 2.598 37 F HA 0.678 5.204 4.527 -0.001 0.000 0.327 37 F C 0.178 176.080 175.800 0.171 0.000 1.057 37 F CA -1.343 56.790 58.000 0.220 0.000 0.957 37 F CB 1.914 41.067 39.000 0.256 0.000 1.278 37 F HN 0.207 nan 8.300 nan 0.000 0.484 38 R N 1.346 121.946 120.500 0.167 0.000 2.626 38 R HA 0.597 4.937 4.340 -0.001 0.000 0.274 38 R C -1.909 174.400 176.300 0.014 0.000 1.031 38 R CA -0.990 55.022 56.100 -0.147 0.000 0.898 38 R CB 2.298 32.095 30.300 -0.839 0.000 1.222 38 R HN 0.736 nan 8.270 nan 0.000 0.455 39 Q N 2.228 122.077 119.800 0.083 0.000 2.397 39 Q HA 0.767 5.107 4.340 -0.001 0.000 0.275 39 Q C -1.657 174.383 176.000 0.066 0.000 1.090 39 Q CA -0.586 55.253 55.803 0.060 0.000 0.809 39 Q CB 2.521 31.274 28.738 0.026 0.000 1.362 39 Q HN 0.874 nan 8.270 nan 0.000 0.431 40 A N 3.193 126.035 122.820 0.036 0.000 3.886 40 A HA 0.799 5.118 4.320 -0.001 0.000 0.217 40 A C -2.561 175.037 177.584 0.024 0.000 0.876 40 A CA -1.038 51.022 52.037 0.039 0.000 0.726 40 A CB -0.088 18.934 19.000 0.036 0.000 1.479 40 A HN 0.694 nan 8.150 nan 0.000 0.792 41 P HA 0.085 nan 4.420 nan 0.000 0.275 41 P C 1.056 178.357 177.300 0.003 0.000 1.271 41 P CA 0.884 63.991 63.100 0.013 0.000 0.861 41 P CB 0.048 31.756 31.700 0.014 0.000 1.071 42 G N -0.447 108.352 108.800 -0.002 0.000 3.041 42 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.201 42 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.201 42 G C 0.430 175.322 174.900 -0.013 0.000 1.183 42 G CA 0.458 45.551 45.100 -0.011 0.000 0.850 42 G HN 0.276 nan 8.290 nan 0.000 0.551 43 K N -0.143 120.251 120.400 -0.009 0.000 2.132 43 K HA 0.526 4.845 4.320 -0.001 0.000 0.240 43 K C 0.708 177.296 176.600 -0.021 0.000 1.036 43 K CA 0.274 56.557 56.287 -0.007 0.000 0.888 43 K CB 0.193 32.694 32.500 0.003 0.000 1.071 43 K HN 0.343 nan 8.250 nan 0.000 0.502 44 E N 0.842 121.033 120.200 -0.014 0.000 2.250 44 E HA 0.208 4.557 4.350 -0.001 0.000 0.265 44 E C -0.349 176.240 176.600 -0.019 0.000 1.033 44 E CA -0.738 55.645 56.400 -0.029 0.000 0.888 44 E CB 0.640 30.335 29.700 -0.008 0.000 1.151 44 E HN 0.472 nan 8.360 nan 0.000 0.412 45 R N 1.152 121.620 120.500 -0.054 0.000 2.272 45 R HA 0.137 4.477 4.340 -0.001 0.000 0.334 45 R C -0.100 176.308 176.300 0.181 0.000 1.117 45 R CA 0.061 56.151 56.100 -0.016 0.000 0.966 45 R CB -0.104 30.060 30.300 -0.226 0.000 1.049 45 R HN 0.741 nan 8.270 nan 0.000 0.477 46 E N 3.048 123.359 120.200 0.185 0.000 2.289 46 E HA 0.162 4.512 4.350 -0.001 0.000 0.278 46 E C -0.476 176.262 176.600 0.229 0.000 1.032 46 E CA -0.530 55.990 56.400 0.200 0.000 0.854 46 E CB 0.951 30.697 29.700 0.076 0.000 1.046 46 E HN 0.755 nan 8.360 nan 0.000 0.409 47 G N 2.392 111.256 108.800 0.108 0.000 2.370 47 G HA2 0.294 4.253 3.960 -0.001 0.000 0.272 47 G HA3 0.294 4.253 3.960 -0.001 0.000 0.272 47 G C 0.650 175.401 174.900 -0.249 0.000 1.208 47 G CA -0.181 44.583 45.100 -0.561 0.000 0.856 47 G HN 0.528 nan 8.290 nan 0.000 0.500 48 V N -0.642 119.142 119.914 -0.217 0.000 3.570 48 V HA 0.732 4.852 4.120 -0.001 0.000 0.257 48 V C 0.795 176.915 176.094 0.043 0.000 1.272 48 V CA 0.765 63.053 62.300 -0.019 0.000 1.079 48 V CB -0.392 31.496 31.823 0.109 0.000 0.829 48 V HN 1.372 nan 8.190 nan 0.000 0.454 49 A N -0.247 122.550 122.820 -0.038 0.000 2.577 49 A HA 0.934 5.253 4.320 -0.001 0.000 0.297 49 A C -0.775 176.713 177.584 -0.161 0.000 1.060 49 A CA 0.087 52.065 52.037 -0.099 0.000 0.697 49 A CB 1.233 20.284 19.000 0.086 0.000 1.281 49 A HN 1.648 nan 8.150 nan 0.000 0.402 50 A N 1.288 123.952 122.820 -0.260 0.000 2.475 50 A HA 0.879 5.198 4.320 -0.001 0.000 0.301 50 A C -1.057 176.338 177.584 -0.316 0.000 1.059 50 A CA -0.377 51.513 52.037 -0.246 0.000 0.710 50 A CB 1.174 20.018 19.000 -0.260 0.000 1.288 50 A HN 1.881 nan 8.150 nan 0.000 0.408 51 I N 0.940 121.327 120.570 -0.305 0.000 2.533 51 I HA 0.645 4.814 4.170 -0.001 0.000 0.290 51 I C -1.782 174.167 176.117 -0.279 0.000 1.056 51 I CA -0.943 60.237 61.300 -0.199 0.000 1.057 51 I CB 1.340 39.332 38.000 -0.013 0.000 1.240 51 I HN 0.569 nan 8.210 nan 0.000 0.423 52 F N 7.542 127.580 119.950 0.146 0.000 2.404 52 F HA 0.323 4.849 4.527 -0.001 0.000 0.358 52 F C 1.311 177.216 175.800 0.176 0.000 1.120 52 F CA -0.756 57.379 58.000 0.224 0.000 1.144 52 F CB 0.726 39.890 39.000 0.273 0.000 1.133 52 F HN 0.353 nan 8.300 nan 0.000 0.495 53 I N 1.408 122.127 120.570 0.248 0.000 2.151 53 I HA -0.324 3.846 4.170 -0.001 0.000 0.243 53 I C 2.129 178.356 176.117 0.183 0.000 1.080 53 I CA 1.722 63.118 61.300 0.159 0.000 1.339 53 I CB -0.905 37.138 38.000 0.073 0.000 1.039 53 I HN 0.639 nan 8.210 nan 0.000 0.409 54 D N 1.301 121.846 120.400 0.243 0.000 2.104 54 D HA -0.221 4.419 4.640 -0.001 0.000 0.194 54 D C 1.660 178.053 176.300 0.154 0.000 0.994 54 D CA 1.950 56.066 54.000 0.192 0.000 0.830 54 D CB -0.141 40.789 40.800 0.217 0.000 0.959 54 D HN 0.664 nan 8.370 nan 0.000 0.452 55 N N -2.300 116.508 118.700 0.179 0.000 2.184 55 N HA 0.134 4.873 4.740 -0.001 0.000 0.206 55 N C 1.196 176.796 175.510 0.150 0.000 1.151 55 N CA 0.326 53.458 53.050 0.136 0.000 0.878 55 N CB 0.914 39.462 38.487 0.102 0.000 1.014 55 N HN 0.207 nan 8.380 nan 0.000 0.512 56 G N 1.366 110.278 108.800 0.187 0.000 2.168 56 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.257 56 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.257 56 G C -0.135 174.883 174.900 0.196 0.000 0.997 56 G CA 0.431 45.636 45.100 0.175 0.000 0.708 56 G HN 0.634 nan 8.290 nan 0.000 0.520 57 N N 0.715 119.565 118.700 0.251 0.000 2.479 57 N HA 0.527 5.267 4.740 -0.001 0.000 0.257 57 N C 0.551 176.259 175.510 0.330 0.000 1.232 57 N CA 0.999 54.201 53.050 0.253 0.000 0.920 57 N CB 0.634 39.241 38.487 0.200 0.000 1.105 57 N HN 0.602 nan 8.380 nan 0.000 0.444 58 T N 0.028 114.721 114.554 0.231 0.000 2.906 58 T HA 0.681 5.031 4.350 -0.001 0.000 0.295 58 T C -0.115 174.620 174.700 0.058 0.000 1.075 58 T CA -0.940 61.216 62.100 0.094 0.000 1.005 58 T CB 0.604 69.467 68.868 -0.008 0.000 1.136 58 T HN 0.512 nan 8.240 nan 0.000 0.498 59 I N -1.037 119.440 120.570 -0.156 0.000 2.769 59 I HA 0.820 4.989 4.170 -0.001 0.000 0.298 59 I C -1.929 173.979 176.117 -0.349 0.000 1.128 59 I CA -1.589 59.673 61.300 -0.063 0.000 1.031 59 I CB 2.068 40.125 38.000 0.094 0.000 1.235 59 I HN 0.695 nan 8.210 nan 0.000 0.423 60 Y N 2.498 122.838 120.300 0.067 0.000 2.605 60 Y HA 0.793 5.342 4.550 -0.001 0.000 0.343 60 Y C 0.378 176.282 175.900 0.007 0.000 1.036 60 Y CA -0.959 57.163 58.100 0.036 0.000 1.065 60 Y CB 1.920 40.402 38.460 0.037 0.000 1.288 60 Y HN 0.840 nan 8.280 nan 0.000 0.481 61 A N 0.644 123.551 122.820 0.145 0.000 2.351 61 A HA 0.207 4.526 4.320 -0.001 0.000 0.257 61 A C 0.703 178.312 177.584 0.042 0.000 1.087 61 A CA -0.301 51.770 52.037 0.057 0.000 0.798 61 A CB 0.094 19.096 19.000 0.005 0.000 1.033 61 A HN 0.887 nan 8.150 nan 0.000 0.488 62 D N 1.127 121.541 120.400 0.023 0.000 2.149 62 D HA -0.168 4.471 4.640 -0.001 0.000 0.198 62 D C 2.186 178.465 176.300 -0.036 0.000 0.990 62 D CA 2.093 56.096 54.000 0.004 0.000 0.839 62 D CB -0.264 40.540 40.800 0.007 0.000 0.948 62 D HN 0.682 nan 8.370 nan 0.000 0.460 63 S N 0.187 115.853 115.700 -0.056 0.000 2.507 63 S HA -0.077 4.392 4.470 -0.001 0.000 0.235 63 S C 1.928 176.410 174.600 -0.197 0.000 0.988 63 S CA 0.967 59.109 58.200 -0.097 0.000 0.944 63 S CB -0.157 62.993 63.200 -0.083 0.000 0.762 63 S HN 0.268 nan 8.310 nan 0.000 0.526 64 V N -2.874 116.891 119.914 -0.248 0.000 3.556 64 V HA 0.389 4.509 4.120 -0.001 0.000 0.287 64 V C 0.379 176.309 176.094 -0.274 0.000 1.422 64 V CA -0.338 61.671 62.300 -0.484 0.000 1.038 64 V CB -0.673 30.647 31.823 -0.840 0.000 0.850 64 V HN 0.274 nan 8.190 nan 0.000 0.437 65 Q N 2.128 121.833 119.800 -0.158 0.000 2.269 65 Q HA 0.399 4.738 4.340 -0.001 0.000 0.300 65 Q C 1.352 177.253 176.000 -0.165 0.000 1.070 65 Q CA 1.862 57.561 55.803 -0.173 0.000 0.957 65 Q CB 0.114 28.814 28.738 -0.064 0.000 1.131 65 Q HN 1.256 nan 8.270 nan 0.000 0.377 66 G N 4.074 112.742 108.800 -0.220 0.000 2.225 66 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.254 66 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.254 66 G C 0.869 175.733 174.900 -0.059 0.000 0.988 66 G CA 0.508 45.534 45.100 -0.123 0.000 0.625 66 G HN 0.627 nan 8.290 nan 0.000 0.527 67 R N -1.461 119.033 120.500 -0.010 0.000 2.310 67 R HA 0.384 4.723 4.340 -0.001 0.000 0.199 67 R C 0.073 176.588 176.300 0.358 0.000 0.891 67 R CA 0.185 56.380 56.100 0.158 0.000 1.060 67 R CB 0.423 30.850 30.300 0.213 0.000 1.188 67 R HN 0.251 nan 8.270 nan 0.000 0.607 68 F N 1.441 121.315 119.950 -0.126 0.000 2.450 68 F HA 0.359 4.885 4.527 -0.001 0.000 0.332 68 F C 0.467 176.212 175.800 -0.090 0.000 1.093 68 F CA -1.340 56.622 58.000 -0.064 0.000 1.003 68 F CB 1.873 40.900 39.000 0.046 0.000 1.151 68 F HN -0.175 nan 8.300 nan 0.000 0.474 69 T N 1.586 116.267 114.554 0.211 0.000 2.937 69 T HA 0.642 4.991 4.350 -0.001 0.000 0.297 69 T C -0.825 174.079 174.700 0.341 0.000 0.991 69 T CA -0.589 61.683 62.100 0.286 0.000 0.990 69 T CB 1.209 70.149 68.868 0.120 0.000 0.991 69 T HN 0.613 nan 8.240 nan 0.000 0.440 70 I N 3.405 124.257 120.570 0.471 0.000 2.437 70 I HA 0.735 4.904 4.170 -0.001 0.000 0.298 70 I C -0.182 176.095 176.117 0.266 0.000 0.984 70 I CA -0.068 61.422 61.300 0.317 0.000 1.214 70 I CB 1.404 39.546 38.000 0.238 0.000 1.365 70 I HN 1.120 nan 8.210 nan 0.000 0.469 71 S N 5.813 121.685 115.700 0.287 0.000 2.672 71 S HA 0.536 5.005 4.470 -0.001 0.000 0.271 71 S C -1.348 173.450 174.600 0.330 0.000 1.171 71 S CA -0.910 57.445 58.200 0.258 0.000 0.817 71 S CB 1.817 65.140 63.200 0.205 0.000 1.150 71 S HN 0.770 nan 8.310 nan 0.000 0.478 72 Q N -0.302 119.666 119.800 0.280 0.000 2.528 72 Q HA 0.525 4.865 4.340 -0.001 0.000 0.289 72 Q C -0.803 175.385 176.000 0.314 0.000 1.091 72 Q CA -0.727 55.248 55.803 0.286 0.000 0.797 72 Q CB 1.203 30.031 28.738 0.149 0.000 1.466 72 Q HN 0.632 nan 8.270 nan 0.000 0.436 73 D N 0.091 120.689 120.400 0.331 0.000 2.317 73 D HA -0.055 4.584 4.640 -0.001 0.000 0.211 73 D C 0.986 177.369 176.300 0.138 0.000 0.966 73 D CA 1.562 55.725 54.000 0.270 0.000 0.876 73 D CB -0.368 40.607 40.800 0.292 0.000 0.927 73 D HN 1.008 nan 8.370 nan 0.000 0.519 74 N N -0.072 118.694 118.700 0.111 0.000 2.928 74 N HA -0.217 4.522 4.740 -0.001 0.000 0.186 74 N C 1.509 177.055 175.510 0.061 0.000 1.280 74 N CA 1.658 54.755 53.050 0.078 0.000 1.285 74 N CB -1.891 nan 38.487 nan 0.000 0.961 74 N HN 0.627 nan 8.380 nan 0.000 0.549 75 A N -0.055 122.802 122.820 0.061 0.000 2.123 75 A HA 0.411 4.730 4.320 -0.001 0.000 0.214 75 A C 1.207 178.812 177.584 0.036 0.000 1.152 75 A CA 1.818 53.881 52.037 0.043 0.000 0.728 75 A CB -0.277 18.748 19.000 0.042 0.000 0.814 75 A HN 1.304 nan 8.150 nan 0.000 0.464 76 K N -0.206 120.222 120.400 0.047 0.000 3.244 76 K HA -0.196 4.123 4.320 -0.001 0.000 0.270 76 K C -0.022 176.578 176.600 0.001 0.000 1.016 76 K CA 1.003 57.310 56.287 0.033 0.000 0.754 76 K CB -2.064 30.457 32.500 0.035 0.000 1.326 76 K HN 0.972 nan 8.250 nan 0.000 0.465 77 N N -1.493 117.203 118.700 -0.008 0.000 2.143 77 N HA 0.010 4.749 4.740 -0.001 0.000 0.222 77 N C -0.580 174.886 175.510 -0.073 0.000 1.264 77 N CA -0.544 52.483 53.050 -0.038 0.000 0.897 77 N CB 1.077 39.550 38.487 -0.023 0.000 1.092 77 N HN -0.003 nan 8.380 nan 0.000 0.516 78 T N 1.432 115.935 114.554 -0.086 0.000 2.916 78 T HA 0.416 4.766 4.350 -0.001 0.000 0.298 78 T C -0.646 173.886 174.700 -0.279 0.000 1.031 78 T CA -0.610 61.357 62.100 -0.221 0.000 0.993 78 T CB 2.614 71.313 68.868 -0.282 0.000 1.045 78 T HN 0.133 nan 8.240 nan 0.000 0.454 79 V N 0.794 120.507 119.914 -0.334 0.000 2.680 79 V HA 0.865 4.984 4.120 -0.001 0.000 0.309 79 V C -1.733 174.287 176.094 -0.124 0.000 1.052 79 V CA -1.029 61.194 62.300 -0.129 0.000 0.908 79 V CB 1.125 32.925 31.823 -0.039 0.000 1.001 79 V HN 0.815 nan 8.190 nan 0.000 0.431 80 Y N 3.407 123.884 120.300 0.294 0.000 2.524 80 Y HA 0.824 5.373 4.550 -0.001 0.000 0.344 80 Y C -0.448 175.560 175.900 0.181 0.000 1.012 80 Y CA -1.395 56.852 58.100 0.245 0.000 1.068 80 Y CB 2.112 40.627 38.460 0.092 0.000 1.249 80 Y HN 0.699 nan 8.280 nan 0.000 0.468 81 L N 2.689 123.901 121.223 -0.019 0.000 2.388 81 L HA 0.471 4.811 4.340 -0.001 0.000 0.267 81 L C -0.913 175.767 176.870 -0.316 0.000 0.995 81 L CA -0.753 53.884 54.840 -0.338 0.000 0.864 81 L CB 1.184 42.549 42.059 -1.157 0.000 1.216 81 L HN 0.666 nan 8.230 nan 0.000 0.430 82 Q N 4.899 124.598 119.800 -0.168 0.000 2.323 82 Q HA 0.454 4.794 4.340 -0.001 0.000 0.257 82 Q C -1.191 174.586 176.000 -0.373 0.000 1.022 82 Q CA 0.496 56.171 55.803 -0.213 0.000 0.919 82 Q CB 0.773 29.447 28.738 -0.107 0.000 1.220 82 Q HN 0.658 nan 8.270 nan 0.000 0.427 83 M N 4.466 123.740 119.600 -0.543 0.000 2.066 83 M HA 0.437 4.916 4.480 -0.001 0.000 0.340 83 M C -0.711 175.331 176.300 -0.431 0.000 1.053 83 M CA -0.475 54.313 55.300 -0.852 0.000 0.983 83 M CB 0.960 32.908 32.600 -1.087 0.000 1.520 83 M HN 0.493 nan 8.290 nan 0.000 0.428 84 N N 0.516 119.070 118.700 -0.244 0.000 2.453 84 N HA 0.408 5.147 4.740 -0.001 0.000 0.290 84 N C -0.287 175.232 175.510 0.016 0.000 1.250 84 N CA -0.488 52.507 53.050 -0.092 0.000 0.815 84 N CB 1.823 40.275 38.487 -0.057 0.000 1.381 84 N HN 0.601 nan 8.380 nan 0.000 0.510 85 S N -0.179 115.529 115.700 0.012 0.000 3.559 85 S HA -0.173 4.296 4.470 -0.001 0.000 0.369 85 S C 0.290 174.942 174.600 0.087 0.000 0.987 85 S CA 0.169 58.395 58.200 0.042 0.000 1.187 85 S CB -1.603 61.626 63.200 0.048 0.000 0.914 85 S HN 0.368 nan 8.310 nan 0.000 0.480 86 L N 0.603 121.865 121.223 0.064 0.000 2.483 86 L HA 0.193 4.533 4.340 -0.001 0.000 0.276 86 L C 0.842 177.764 176.870 0.085 0.000 1.213 86 L CA 0.653 55.553 54.840 0.100 0.000 0.843 86 L CB 0.328 42.402 42.059 0.024 0.000 1.107 86 L HN 0.271 nan 8.230 nan 0.000 0.487 87 K N 2.692 123.158 120.400 0.110 0.000 2.395 87 K HA 0.346 4.665 4.320 -0.001 0.000 0.247 87 K C -1.983 174.663 176.600 0.078 0.000 0.973 87 K CA -1.680 54.652 56.287 0.075 0.000 0.828 87 K CB 1.784 34.322 32.500 0.063 0.000 1.272 87 K HN 0.108 nan 8.250 nan 0.000 0.439 88 P HA -0.228 nan 4.420 nan 0.000 0.216 88 P C 1.153 178.495 177.300 0.070 0.000 1.150 88 P CA 1.678 64.811 63.100 0.056 0.000 0.837 88 P CB 0.235 31.958 31.700 0.039 0.000 0.786 89 E N -0.037 120.202 120.200 0.064 0.000 2.333 89 E HA -0.223 4.126 4.350 -0.001 0.000 0.198 89 E C 1.480 178.141 176.600 0.101 0.000 1.007 89 E CA 1.480 57.919 56.400 0.064 0.000 0.845 89 E CB -1.556 28.168 29.700 0.041 0.000 0.766 89 E HN 0.323 nan 8.360 nan 0.000 0.507 90 D N 0.041 120.530 120.400 0.147 0.000 2.277 90 D HA -0.012 4.628 4.640 -0.001 0.000 0.208 90 D C 0.476 176.964 176.300 0.313 0.000 0.962 90 D CA 0.735 54.895 54.000 0.266 0.000 0.865 90 D CB -0.371 40.629 40.800 0.333 0.000 0.939 90 D HN 0.317 nan 8.370 nan 0.000 0.510 91 T N 1.397 116.071 114.554 0.200 0.000 2.866 91 T HA 0.392 4.741 4.350 -0.001 0.000 0.293 91 T C 0.280 175.103 174.700 0.205 0.000 1.005 91 T CA 0.397 62.609 62.100 0.187 0.000 1.162 91 T CB 0.540 69.473 68.868 0.109 0.000 0.968 91 T HN 0.220 nan 8.240 nan 0.000 0.530 92 A N 3.728 126.710 122.820 0.270 0.000 2.402 92 A HA 0.586 4.905 4.320 -0.001 0.000 0.295 92 A C -1.326 176.409 177.584 0.253 0.000 1.001 92 A CA -0.986 51.163 52.037 0.186 0.000 0.592 92 A CB 0.632 19.659 19.000 0.046 0.000 1.404 92 A HN 0.655 nan 8.150 nan 0.000 0.493 93 M N 1.389 121.087 119.600 0.164 0.000 2.077 93 M HA 0.631 5.110 4.480 -0.001 0.000 0.348 93 M C -1.806 174.586 176.300 0.153 0.000 1.252 93 M CA -0.324 55.062 55.300 0.143 0.000 1.096 93 M CB -0.552 32.113 32.600 0.108 0.000 1.568 93 M HN 0.443 nan 8.290 nan 0.000 0.456 94 Y N 5.032 125.370 120.300 0.063 0.000 2.313 94 Y HA 0.447 4.997 4.550 -0.001 0.000 0.332 94 Y C -0.996 175.039 175.900 0.224 0.000 1.071 94 Y CA 0.070 58.324 58.100 0.256 0.000 1.169 94 Y CB 0.541 39.128 38.460 0.211 0.000 1.192 94 Y HN 0.535 nan 8.280 nan 0.000 0.487 95 Y N 1.188 121.792 120.300 0.506 0.000 2.485 95 Y HA 0.486 5.036 4.550 -0.001 0.000 0.345 95 Y C 0.009 176.064 175.900 0.258 0.000 0.998 95 Y CA -1.467 56.872 58.100 0.398 0.000 1.059 95 Y CB 1.368 40.058 38.460 0.383 0.000 1.234 95 Y HN 0.646 nan 8.280 nan 0.000 0.461 96 C N 2.335 121.663 119.300 0.048 0.000 2.370 96 C HA 0.964 5.423 4.460 -0.001 0.000 0.354 96 C C -0.120 174.643 174.990 -0.379 0.000 1.218 96 C CA -0.138 58.564 59.018 -0.526 0.000 2.154 96 C CB -0.641 26.637 27.740 -0.770 0.000 2.391 96 C HN 0.930 nan 8.230 nan 0.000 0.540 97 A N 3.177 125.625 122.820 -0.620 0.000 2.539 97 A HA 0.958 5.277 4.320 -0.001 0.000 0.296 97 A C -0.882 176.433 177.584 -0.449 0.000 1.073 97 A CA 0.066 51.575 52.037 -0.881 0.000 0.700 97 A CB 1.360 19.257 19.000 -1.838 0.000 1.296 97 A HN 2.072 nan 8.150 nan 0.000 0.405 98 A N 0.049 122.708 122.820 -0.267 0.000 2.515 98 A HA 0.935 5.254 4.320 -0.001 0.000 0.296 98 A C -0.482 176.951 177.584 -0.252 0.000 1.094 98 A CA -0.108 51.837 52.037 -0.152 0.000 0.718 98 A CB 1.618 20.471 19.000 -0.245 0.000 1.307 98 A HN 1.989 nan 8.150 nan 0.000 0.408 99 S N -0.472 114.878 115.700 -0.584 0.000 2.575 99 S HA 0.512 4.981 4.470 -0.001 0.000 0.278 99 S C 0.375 174.526 174.600 -0.749 0.000 1.139 99 S CA 0.236 57.979 58.200 -0.761 0.000 0.954 99 S CB 1.286 63.703 63.200 -1.304 0.000 1.054 99 S HN 1.656 nan 8.310 nan 0.000 0.483 100 S N 2.520 117.926 115.700 -0.489 0.000 2.577 100 S HA 0.345 4.814 4.470 -0.001 0.000 0.219 100 S C 0.425 174.786 174.600 -0.398 0.000 0.962 100 S CA -0.580 57.379 58.200 -0.402 0.000 0.921 100 S CB 0.037 63.093 63.200 -0.240 0.000 0.789 100 S HN 0.528 nan 8.310 nan 0.000 0.497 101 R N -0.307 119.914 120.500 -0.465 0.000 2.725 101 R HA 0.410 4.749 4.340 -0.001 0.000 0.277 101 R C -1.856 174.259 176.300 -0.307 0.000 0.987 101 R CA -0.895 55.023 56.100 -0.303 0.000 0.901 101 R CB 0.360 30.594 30.300 -0.111 0.000 1.207 101 R HN 0.614 nan 8.270 nan 0.000 0.463 102 W N 2.749 124.097 121.300 0.081 0.000 2.247 102 W HA 0.362 5.022 4.660 -0.001 0.000 0.394 102 W C 0.265 176.882 176.519 0.163 0.000 0.939 102 W CA -0.591 56.869 57.345 0.191 0.000 1.548 102 W CB 0.330 29.868 29.460 0.131 0.000 1.610 102 W HN 0.209 nan 8.180 nan 0.000 0.336 103 M N 1.483 121.306 119.600 0.372 0.000 2.245 103 M HA -0.037 4.442 4.480 -0.001 0.000 0.330 103 M C 0.762 177.214 176.300 0.254 0.000 1.098 103 M CA 0.160 55.656 55.300 0.327 0.000 1.172 103 M CB 0.370 33.212 32.600 0.403 0.000 1.467 103 M HN 0.263 nan 8.290 nan 0.000 0.454 104 D N 1.295 121.732 120.400 0.061 0.000 2.690 104 D HA 0.192 4.831 4.640 -0.001 0.000 0.236 104 D C -1.322 174.749 176.300 -0.382 0.000 1.218 104 D CA 0.265 54.166 54.000 -0.165 0.000 0.829 104 D CB -0.394 40.255 40.800 -0.251 0.000 1.009 104 D HN 0.327 nan 8.370 nan 0.000 0.482 105 Y N -1.171 119.177 120.300 0.080 0.000 2.605 105 Y HA 0.377 4.927 4.550 -0.001 0.000 0.343 105 Y C 0.579 176.516 175.900 0.062 0.000 1.036 105 Y CA -1.504 56.641 58.100 0.075 0.000 1.065 105 Y CB 0.982 39.499 38.460 0.095 0.000 1.288 105 Y HN -0.247 nan 8.280 nan 0.000 0.481 106 S N 0.502 116.347 115.700 0.242 0.000 2.560 106 S HA 0.293 4.762 4.470 -0.001 0.000 0.284 106 S C 1.018 175.710 174.600 0.155 0.000 1.327 106 S CA 0.063 58.359 58.200 0.161 0.000 1.055 106 S CB 0.494 63.785 63.200 0.151 0.000 0.868 106 S HN 0.845 nan 8.310 nan 0.000 0.506 107 A N 4.759 127.613 122.820 0.056 0.000 2.239 107 A HA 0.201 4.520 4.320 -0.001 0.000 0.209 107 A C 1.386 179.087 177.584 0.195 0.000 1.171 107 A CA 0.535 52.543 52.037 -0.047 0.000 0.768 107 A CB -0.490 18.311 19.000 -0.331 0.000 0.790 107 A HN 0.854 nan 8.150 nan 0.000 0.478 108 L N 0.117 121.443 121.223 0.171 0.000 2.667 108 L HA 0.115 4.454 4.340 -0.001 0.000 0.232 108 L C 0.607 177.638 176.870 0.269 0.000 1.138 108 L CA 0.329 55.224 54.840 0.091 0.000 0.921 108 L CB 0.160 42.245 42.059 0.044 0.000 1.180 108 L HN 0.446 nan 8.230 nan 0.000 0.487 109 T N -4.239 110.592 114.554 0.462 0.000 2.829 109 T HA 0.551 4.900 4.350 -0.001 0.000 0.280 109 T C 1.057 176.139 174.700 0.636 0.000 0.999 109 T CA -0.169 62.233 62.100 0.503 0.000 0.983 109 T CB 2.559 71.600 68.868 0.289 0.000 0.968 109 T HN 0.031 nan 8.240 nan 0.000 0.446 110 A N 2.222 125.268 122.820 0.376 0.000 1.978 110 A HA -0.092 4.228 4.320 -0.001 0.000 0.220 110 A C 2.135 179.874 177.584 0.259 0.000 1.170 110 A CA 1.702 53.769 52.037 0.049 0.000 0.636 110 A CB -0.768 18.107 19.000 -0.207 0.000 0.810 110 A HN 0.920 nan 8.150 nan 0.000 0.448 111 K N -0.375 120.080 120.400 0.093 0.000 2.519 111 K HA 0.010 4.329 4.320 -0.001 0.000 0.196 111 K C 1.358 177.865 176.600 -0.156 0.000 1.041 111 K CA 0.817 57.029 56.287 -0.124 0.000 0.954 111 K CB -0.223 32.069 32.500 -0.346 0.000 0.774 111 K HN 0.431 nan 8.250 nan 0.000 0.480 112 A N -0.129 122.765 122.820 0.124 0.000 2.308 112 A HA 0.159 4.478 4.320 -0.001 0.000 0.217 112 A C -0.559 176.978 177.584 -0.077 0.000 1.216 112 A CA -0.166 51.931 52.037 0.100 0.000 0.864 112 A CB 0.154 19.235 19.000 0.136 0.000 0.902 112 A HN 0.169 nan 8.150 nan 0.000 0.499 113 Y N -0.216 120.111 120.300 0.046 0.000 2.524 113 Y HA 0.376 4.926 4.550 -0.001 0.000 0.344 113 Y C 0.926 176.783 175.900 -0.071 0.000 1.012 113 Y CA -1.243 56.773 58.100 -0.139 0.000 1.068 113 Y CB 1.325 39.479 38.460 -0.510 0.000 1.249 113 Y HN 0.285 nan 8.280 nan 0.000 0.468 114 N N -1.196 117.494 118.700 -0.017 0.000 2.210 114 N HA 0.141 4.880 4.740 -0.001 0.000 0.203 114 N C -0.613 174.927 175.510 0.050 0.000 1.175 114 N CA -0.009 53.070 53.050 0.049 0.000 0.894 114 N CB 0.792 39.266 38.487 -0.021 0.000 1.041 114 N HN 0.287 nan 8.380 nan 0.000 0.506 115 S N 0.475 116.094 115.700 -0.134 0.000 2.500 115 S HA 0.591 5.060 4.470 -0.001 0.000 0.301 115 S C -1.524 172.860 174.600 -0.361 0.000 1.092 115 S CA -0.636 57.497 58.200 -0.113 0.000 1.030 115 S CB 1.205 64.321 63.200 -0.140 0.000 1.031 115 S HN 0.273 nan 8.310 nan 0.000 0.483 116 W N 0.428 121.688 121.300 -0.067 0.000 3.031 116 W HA 0.681 5.340 4.660 -0.001 0.000 0.337 116 W C 0.512 177.018 176.519 -0.023 0.000 1.187 116 W CA -0.708 56.597 57.345 -0.066 0.000 1.166 116 W CB 1.005 30.409 29.460 -0.093 0.000 1.437 116 W HN 0.834 nan 8.180 nan 0.000 0.551 117 G N 0.282 109.233 108.800 0.253 0.000 2.510 117 G HA2 0.363 4.322 3.960 -0.001 0.000 0.280 117 G HA3 0.363 4.322 3.960 -0.001 0.000 0.280 117 G C -0.053 174.999 174.900 0.254 0.000 1.386 117 G CA -0.259 44.943 45.100 0.169 0.000 1.047 117 G HN 0.456 nan 8.290 nan 0.000 0.527 118 Q N -0.998 118.890 119.800 0.147 0.000 2.373 118 Q HA 0.409 4.748 4.340 -0.001 0.000 0.210 118 Q C 1.013 177.003 176.000 -0.017 0.000 0.913 118 Q CA 0.703 56.578 55.803 0.120 0.000 0.911 118 Q CB 0.489 29.261 28.738 0.056 0.000 1.040 118 Q HN 1.236 nan 8.270 nan 0.000 0.521 119 G N -0.403 108.315 108.800 -0.137 0.000 2.587 119 G HA2 0.050 4.009 3.960 -0.001 0.000 0.686 119 G HA3 0.050 4.009 3.960 -0.001 0.000 0.686 119 G C -0.851 173.941 174.900 -0.181 0.000 1.236 119 G CA -0.426 44.382 45.100 -0.487 0.000 0.820 119 G HN 0.129 nan 8.290 nan 0.000 0.645 120 T N -0.261 114.234 114.554 -0.098 0.000 2.971 120 T HA 0.568 4.917 4.350 -0.001 0.000 0.304 120 T C -0.245 174.470 174.700 0.025 0.000 1.038 120 T CA -0.209 61.888 62.100 -0.006 0.000 1.007 120 T CB 1.728 70.625 68.868 0.048 0.000 1.055 120 T HN 1.013 nan 8.240 nan 0.000 0.451 121 Q N 2.979 122.787 119.800 0.013 0.000 2.304 121 Q HA 0.545 4.885 4.340 -0.001 0.000 0.260 121 Q C -1.220 174.798 176.000 0.031 0.000 0.965 121 Q CA -0.095 55.738 55.803 0.049 0.000 0.898 121 Q CB 0.837 29.593 28.738 0.029 0.000 1.196 121 Q HN 0.526 nan 8.270 nan 0.000 0.402 122 V N 4.372 124.337 119.914 0.085 0.000 2.407 122 V HA 0.460 4.579 4.120 -0.001 0.000 0.291 122 V C -0.683 175.448 176.094 0.062 0.000 1.018 122 V CA -0.688 61.611 62.300 -0.002 0.000 0.842 122 V CB 1.926 33.649 31.823 -0.167 0.000 0.996 122 V HN 0.871 nan 8.190 nan 0.000 0.426 123 T N 4.479 119.045 114.554 0.019 0.000 2.791 123 T HA 0.494 4.844 4.350 -0.001 0.000 0.288 123 T C -0.332 174.379 174.700 0.019 0.000 0.999 123 T CA -0.382 61.738 62.100 0.034 0.000 0.952 123 T CB 1.515 70.397 68.868 0.023 0.000 0.938 123 T HN 0.304 nan 8.240 nan 0.000 0.444 124 V N 4.303 124.239 119.914 0.037 0.000 2.311 124 V HA 0.401 4.520 4.120 -0.001 0.000 0.275 124 V C 0.552 176.662 176.094 0.027 0.000 1.022 124 V CA -0.879 61.438 62.300 0.029 0.000 0.830 124 V CB 0.820 32.672 31.823 0.048 0.000 1.012 124 V HN 1.031 nan 8.190 nan 0.000 0.452 125 S N 3.507 119.216 115.700 0.016 0.000 2.562 125 S HA 0.925 5.395 4.470 -0.001 0.000 0.275 125 S C 0.059 174.666 174.600 0.013 0.000 1.281 125 S CA 0.323 58.531 58.200 0.014 0.000 1.045 125 S CB 1.516 64.721 63.200 0.008 0.000 0.962 125 S HN 1.446 nan 8.310 nan 0.000 0.503 126 S N 0.000 115.708 115.700 0.014 0.000 2.498 126 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 126 S CA 0.000 nan 58.200 nan 0.000 1.107 126 S CB 0.000 nan 63.200 nan 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517