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 2omb_1_D DATA FIRST_RESID 2 DATA SEQUENCE SALPQPASVS GSPGQSITIS cTGTSSDVGG YDLVSWYQHH PGGAPKLIIY DATA SEQUENCE EVTNRPSGVS DRFSGSKSGN TASLTISGLQ AEDEADYYcS SYASGSTPRI DATA SEQUENCE FGGGTRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.625 174.600 0.042 0.000 1.055 2 S CA 0.000 58.219 58.200 0.031 0.000 1.107 2 S CB 0.000 63.214 63.200 0.024 0.000 0.593 3 A N 2.166 125.018 122.820 0.053 0.000 2.492 3 A HA 0.574 4.893 4.320 -0.002 0.000 0.236 3 A C 0.353 177.974 177.584 0.062 0.000 1.078 3 A CA -0.058 52.022 52.037 0.071 0.000 0.773 3 A CB 0.042 19.090 19.000 0.080 0.000 1.023 3 A HN 0.918 nan 8.150 nan 0.000 0.504 4 L N 2.592 123.856 121.223 0.068 0.000 2.272 4 L HA 0.271 4.610 4.340 -0.002 0.000 0.284 4 L C -2.260 174.654 176.870 0.072 0.000 1.045 4 L CA -1.808 53.063 54.840 0.051 0.000 0.842 4 L CB 1.004 43.074 42.059 0.018 0.000 1.224 4 L HN 0.421 nan 8.230 nan 0.000 0.430 5 P HA -0.035 nan 4.420 nan 0.000 0.258 5 P C -0.828 176.529 177.300 0.094 0.000 1.172 5 P CA 0.624 63.770 63.100 0.077 0.000 0.762 5 P CB 0.402 32.140 31.700 0.063 0.000 0.764 6 Q N 4.402 124.265 119.800 0.105 0.000 2.433 6 Q HA 0.493 4.832 4.340 -0.002 0.000 0.279 6 Q C -2.339 173.720 176.000 0.099 0.000 1.105 6 Q CA -2.265 53.615 55.803 0.127 0.000 0.815 6 Q CB 1.503 30.336 28.738 0.158 0.000 1.403 6 Q HN 0.349 nan 8.270 nan 0.000 0.435 7 P HA 0.043 nan 4.420 nan 0.000 0.276 7 P C -0.224 177.116 177.300 0.068 0.000 1.230 7 P CA 0.206 63.348 63.100 0.071 0.000 0.776 7 P CB 1.125 32.861 31.700 0.060 0.000 0.888 8 A N 3.821 126.678 122.820 0.061 0.000 1.917 8 A HA -0.086 4.232 4.320 -0.002 0.000 0.219 8 A C 1.030 178.651 177.584 0.062 0.000 1.182 8 A CA 1.929 54.002 52.037 0.060 0.000 0.633 8 A CB -0.810 18.225 19.000 0.058 0.000 0.819 8 A HN 0.785 nan 8.150 nan 0.000 0.448 9 S N -3.779 111.958 115.700 0.062 0.000 2.565 9 S HA 0.618 5.087 4.470 -0.002 0.000 0.269 9 S C -1.201 173.434 174.600 0.058 0.000 1.153 9 S CA -0.494 57.747 58.200 0.068 0.000 0.835 9 S CB 1.742 64.989 63.200 0.080 0.000 1.122 9 S HN 0.609 nan 8.310 nan 0.000 0.462 10 V N 1.484 121.434 119.914 0.061 0.000 2.733 10 V HA 0.724 4.842 4.120 -0.002 0.000 0.306 10 V C -0.752 175.372 176.094 0.050 0.000 1.084 10 V CA -0.494 61.830 62.300 0.039 0.000 0.905 10 V CB 2.037 33.864 31.823 0.008 0.000 1.010 10 V HN 1.069 nan 8.190 nan 0.000 0.424 11 S N 2.237 117.965 115.700 0.047 0.000 2.536 11 S HA 0.974 5.443 4.470 -0.002 0.000 0.298 11 S C 0.071 174.690 174.600 0.031 0.000 1.083 11 S CA -0.518 57.718 58.200 0.060 0.000 0.995 11 S CB 2.150 65.404 63.200 0.091 0.000 1.058 11 S HN 1.253 nan 8.310 nan 0.000 0.488 12 G N 0.363 109.178 108.800 0.025 0.000 2.692 12 G HA2 0.580 4.538 3.960 -0.002 0.000 0.291 12 G HA3 0.580 4.538 3.960 -0.002 0.000 0.291 12 G C -1.355 173.548 174.900 0.005 0.000 1.423 12 G CA -0.636 44.466 45.100 0.003 0.000 0.843 12 G HN 0.596 nan 8.290 nan 0.000 0.486 13 S N 1.423 117.122 115.700 -0.002 0.000 2.541 13 S HA 0.600 5.069 4.470 -0.002 0.000 0.283 13 S C -2.249 172.343 174.600 -0.015 0.000 1.196 13 S CA -0.796 57.403 58.200 -0.001 0.000 1.062 13 S CB 1.664 64.866 63.200 0.003 0.000 1.009 13 S HN 0.410 nan 8.310 nan 0.000 0.502 14 P HA -0.009 nan 4.420 nan 0.000 0.269 14 P C 1.167 178.451 177.300 -0.027 0.000 1.185 14 P CA 1.524 64.612 63.100 -0.019 0.000 0.769 14 P CB 0.123 31.816 31.700 -0.012 0.000 0.809 15 G N 0.076 108.855 108.800 -0.036 0.000 2.779 15 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.230 15 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.230 15 G C 0.339 175.206 174.900 -0.056 0.000 1.243 15 G CA 0.058 45.133 45.100 -0.042 0.000 0.769 15 G HN 0.584 nan 8.290 nan 0.000 0.516 16 Q N 0.734 120.503 119.800 -0.051 0.000 2.726 16 Q HA 0.390 4.729 4.340 -0.002 0.000 0.242 16 Q C 0.568 176.515 176.000 -0.090 0.000 1.130 16 Q CA 1.063 56.830 55.803 -0.060 0.000 1.031 16 Q CB 0.557 29.266 28.738 -0.048 0.000 1.326 16 Q HN 0.862 nan 8.270 nan 0.000 0.572 17 S N 0.481 116.124 115.700 -0.095 0.000 2.733 17 S HA 0.544 5.012 4.470 -0.002 0.000 0.307 17 S C -0.310 174.211 174.600 -0.132 0.000 1.127 17 S CA -0.893 57.229 58.200 -0.130 0.000 1.097 17 S CB -0.330 62.797 63.200 -0.122 0.000 1.003 17 S HN 0.472 nan 8.310 nan 0.000 0.477 18 I N 2.102 122.573 120.570 -0.166 0.000 2.797 18 I HA 0.765 4.934 4.170 -0.002 0.000 0.310 18 I C -0.374 175.625 176.117 -0.198 0.000 0.990 18 I CA -0.406 60.798 61.300 -0.160 0.000 1.228 18 I CB 1.853 39.755 38.000 -0.163 0.000 1.406 18 I HN 0.404 nan 8.210 nan 0.000 0.534 19 T N 5.525 119.979 114.554 -0.166 0.000 2.937 19 T HA 0.562 4.911 4.350 -0.002 0.000 0.297 19 T C -0.401 174.207 174.700 -0.153 0.000 0.991 19 T CA -0.296 61.697 62.100 -0.179 0.000 0.990 19 T CB 0.979 69.773 68.868 -0.124 0.000 0.991 19 T HN 0.409 nan 8.240 nan 0.000 0.440 20 I N 3.061 123.499 120.570 -0.221 0.000 2.412 20 I HA 0.508 4.677 4.170 -0.002 0.000 0.296 20 I C 0.706 176.812 176.117 -0.018 0.000 0.987 20 I CA -0.790 60.439 61.300 -0.120 0.000 1.180 20 I CB 1.833 39.746 38.000 -0.146 0.000 1.340 20 I HN 0.609 nan 8.210 nan 0.000 0.455 21 S N 4.064 119.841 115.700 0.129 0.000 2.638 21 S HA 0.559 5.028 4.470 -0.002 0.000 0.298 21 S C -0.688 174.123 174.600 0.351 0.000 1.111 21 S CA -0.733 57.599 58.200 0.220 0.000 1.027 21 S CB 1.962 65.237 63.200 0.125 0.000 1.064 21 S HN 0.743 nan 8.310 nan 0.000 0.525 22 c N 2.785 121.577 118.600 0.321 0.000 2.455 22 c HA 0.590 5.159 4.570 -0.002 0.000 0.321 22 c C 0.014 174.170 174.090 0.111 0.000 1.102 22 c CA -0.315 56.127 56.329 0.188 0.000 1.413 22 c CB -0.500 42.040 42.510 0.049 0.000 1.952 22 c HN 0.944 nan 8.230 nan 0.000 0.428 23 T N 5.374 119.981 114.554 0.088 0.000 2.987 23 T HA 0.442 4.791 4.350 -0.002 0.000 0.288 23 T C 0.866 175.593 174.700 0.046 0.000 0.981 23 T CA 0.312 62.452 62.100 0.065 0.000 1.031 23 T CB 0.567 69.471 68.868 0.061 0.000 0.976 23 T HN 0.924 nan 8.240 nan 0.000 0.612 24 G N 2.059 110.883 108.800 0.040 0.000 2.849 24 G HA2 0.789 4.748 3.960 -0.002 0.000 0.174 24 G HA3 0.789 4.748 3.960 -0.002 0.000 0.174 24 G C 0.053 174.972 174.900 0.032 0.000 1.370 24 G CA -0.258 44.861 45.100 0.032 0.000 1.040 24 G HN 0.751 nan 8.290 nan 0.000 0.582 25 T N -4.820 109.753 114.554 0.031 0.000 2.645 25 T HA 0.406 4.754 4.350 -0.002 0.000 0.300 25 T C 1.543 176.252 174.700 0.015 0.000 1.210 25 T CA 0.806 62.920 62.100 0.023 0.000 1.034 25 T CB 0.855 69.738 68.868 0.025 0.000 1.537 25 T HN 1.011 nan 8.240 nan 0.000 0.492 26 S N 0.774 116.474 115.700 0.001 0.000 2.402 26 S HA -0.124 4.345 4.470 -0.002 0.000 0.233 26 S C 1.800 176.375 174.600 -0.041 0.000 1.030 26 S CA 1.611 59.795 58.200 -0.028 0.000 1.003 26 S CB -1.144 62.041 63.200 -0.026 0.000 0.813 26 S HN 1.043 nan 8.310 nan 0.000 0.477 27 S N 0.812 116.523 115.700 0.019 0.000 2.575 27 S HA 0.226 4.695 4.470 -0.002 0.000 0.215 27 S C 0.115 174.845 174.600 0.216 0.000 0.966 27 S CA -0.119 58.136 58.200 0.092 0.000 0.911 27 S CB -0.014 63.243 63.200 0.095 0.000 0.780 27 S HN 0.514 nan 8.310 nan 0.000 0.514 28 D N 1.543 122.029 120.400 0.143 0.000 3.435 28 D HA 0.255 4.894 4.640 -0.002 0.000 0.209 28 D C 2.019 178.425 176.300 0.176 0.000 1.157 28 D CA -0.316 53.790 54.000 0.176 0.000 1.322 28 D CB -0.691 40.156 40.800 0.078 0.000 0.924 28 D HN 0.004 nan 8.370 nan 0.000 0.180 29 V N 1.068 121.035 119.914 0.087 0.000 2.324 29 V HA -0.119 4.000 4.120 -0.002 0.000 0.250 29 V C 2.268 178.386 176.094 0.040 0.000 1.060 29 V CA 2.370 64.708 62.300 0.063 0.000 1.042 29 V CB -1.081 30.766 31.823 0.039 0.000 0.650 29 V HN 0.505 nan 8.190 nan 0.000 0.450 30 G N -0.498 108.309 108.800 0.011 0.000 2.572 30 G HA2 0.033 3.992 3.960 -0.002 0.000 0.216 30 G HA3 0.033 3.992 3.960 -0.002 0.000 0.216 30 G C 1.419 176.249 174.900 -0.116 0.000 1.133 30 G CA 0.719 45.800 45.100 -0.032 0.000 0.791 30 G HN 0.609 nan 8.290 nan 0.000 0.538 31 G N -1.141 107.545 108.800 -0.189 0.000 2.744 31 G HA2 0.387 4.346 3.960 -0.002 0.000 0.211 31 G HA3 0.387 4.346 3.960 -0.002 0.000 0.211 31 G C -0.017 174.290 174.900 -0.988 0.000 1.146 31 G CA -0.012 44.727 45.100 -0.602 0.000 0.787 31 G HN 0.362 nan 8.290 nan 0.000 0.534 32 Y N -1.079 119.227 120.300 0.010 0.000 2.581 32 Y HA 0.329 4.877 4.550 -0.002 0.000 0.337 32 Y C -0.834 175.048 175.900 -0.031 0.000 1.108 32 Y CA -1.443 56.635 58.100 -0.037 0.000 1.033 32 Y CB 1.286 39.695 38.460 -0.085 0.000 1.318 32 Y HN -0.152 nan 8.280 nan 0.000 0.459 33 D N 2.743 123.203 120.400 0.101 0.000 3.060 33 D HA 0.203 4.842 4.640 -0.002 0.000 0.245 33 D C -0.202 176.134 176.300 0.061 0.000 1.274 33 D CA 0.489 54.525 54.000 0.061 0.000 0.864 33 D CB 0.149 40.968 40.800 0.032 0.000 1.073 33 D HN 0.429 nan 8.370 nan 0.000 0.473 34 L N 0.963 122.235 121.223 0.082 0.000 3.096 34 L HA 0.233 4.572 4.340 -0.002 0.000 0.272 34 L C -0.223 176.669 176.870 0.037 0.000 1.311 34 L CA -0.313 54.558 54.840 0.052 0.000 0.943 34 L CB 0.979 43.042 42.059 0.008 0.000 1.348 34 L HN -0.211 nan 8.230 nan 0.000 0.562 35 V N -0.239 119.687 119.914 0.019 0.000 2.617 35 V HA 0.628 4.747 4.120 -0.002 0.000 0.298 35 V C 0.317 176.363 176.094 -0.080 0.000 1.048 35 V CA -0.337 61.922 62.300 -0.068 0.000 0.964 35 V CB 1.832 33.621 31.823 -0.057 0.000 1.004 35 V HN 0.543 nan 8.190 nan 0.000 0.466 36 S N 1.871 117.420 115.700 -0.252 0.000 2.579 36 S HA 0.776 5.244 4.470 -0.002 0.000 0.272 36 S C -1.745 172.502 174.600 -0.588 0.000 1.141 36 S CA -0.918 57.130 58.200 -0.253 0.000 0.843 36 S CB 1.483 64.567 63.200 -0.193 0.000 1.122 36 S HN 0.535 nan 8.310 nan 0.000 0.468 37 W N 0.300 121.380 121.300 -0.366 0.000 2.761 37 W HA 0.719 5.377 4.660 -0.002 0.000 0.340 37 W C -1.421 174.814 176.519 -0.472 0.000 1.072 37 W CA -0.580 56.584 57.345 -0.302 0.000 1.215 37 W CB 1.247 30.706 29.460 -0.002 0.000 1.420 37 W HN 0.683 nan 8.180 nan 0.000 0.519 38 Y N 0.778 121.360 120.300 0.470 0.000 2.499 38 Y HA 0.413 4.962 4.550 -0.002 0.000 0.347 38 Y C -0.104 175.953 175.900 0.262 0.000 0.987 38 Y CA -1.461 56.821 58.100 0.303 0.000 1.044 38 Y CB 1.906 40.509 38.460 0.238 0.000 1.245 38 Y HN 0.310 nan 8.280 nan 0.000 0.461 39 Q N 3.022 122.932 119.800 0.184 0.000 2.312 39 Q HA 0.334 4.673 4.340 -0.002 0.000 0.263 39 Q C -1.729 174.209 176.000 -0.103 0.000 0.995 39 Q CA -0.661 55.011 55.803 -0.219 0.000 0.853 39 Q CB 1.430 29.992 28.738 -0.294 0.000 1.300 39 Q HN 0.946 nan 8.270 nan 0.000 0.448 40 H N 4.102 122.972 119.070 -0.333 0.000 3.172 40 H HA 0.210 4.765 4.556 -0.002 0.000 0.322 40 H C -1.189 174.016 175.328 -0.205 0.000 1.003 40 H CA -0.685 55.260 56.048 -0.172 0.000 1.466 40 H CB 0.755 30.550 29.762 0.054 0.000 1.673 40 H HN 0.729 nan 8.280 nan 0.000 0.512 41 H N 5.993 124.885 119.070 -0.297 0.000 2.934 41 H HA 0.137 4.692 4.556 -0.002 0.000 0.273 41 H C -2.240 172.741 175.328 -0.578 0.000 1.121 41 H CA -2.014 53.848 56.048 -0.311 0.000 1.451 41 H CB 0.621 30.285 29.762 -0.163 0.000 1.469 41 H HN 0.497 nan 8.280 nan 0.000 0.476 42 P HA -0.149 nan 4.420 nan 0.000 0.262 42 P C 1.078 178.235 177.300 -0.239 0.000 1.151 42 P CA 1.708 64.554 63.100 -0.424 0.000 0.757 42 P CB 0.383 31.996 31.700 -0.145 0.000 0.754 43 G N 1.586 110.316 108.800 -0.117 0.000 2.179 43 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.260 43 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.260 43 G C 0.494 175.406 174.900 0.019 0.000 0.977 43 G CA -0.158 44.936 45.100 -0.011 0.000 0.641 43 G HN 0.926 nan 8.290 nan 0.000 0.533 44 G N -0.910 107.903 108.800 0.021 0.000 3.013 44 G HA2 0.845 4.804 3.960 -0.002 0.000 0.278 44 G HA3 0.845 4.804 3.960 -0.002 0.000 0.278 44 G C -0.000 175.023 174.900 0.206 0.000 1.353 44 G CA 0.085 45.234 45.100 0.082 0.000 1.043 44 G HN 1.482 nan 8.290 nan 0.000 0.523 45 A N 0.440 123.343 122.820 0.139 0.000 2.366 45 A HA 0.677 4.996 4.320 -0.002 0.000 0.272 45 A C -2.086 175.588 177.584 0.150 0.000 1.135 45 A CA -0.937 51.164 52.037 0.107 0.000 0.804 45 A CB -0.072 18.958 19.000 0.049 0.000 1.064 45 A HN 0.412 nan 8.150 nan 0.000 0.499 46 P HA 0.210 nan 4.420 nan 0.000 0.268 46 P C -0.506 176.848 177.300 0.090 0.000 1.208 46 P CA 0.046 63.178 63.100 0.054 0.000 0.777 46 P CB 0.437 32.034 31.700 -0.172 0.000 0.875 47 K N 2.093 122.568 120.400 0.125 0.000 2.397 47 K HA 0.447 4.766 4.320 -0.002 0.000 0.253 47 K C -1.267 175.440 176.600 0.179 0.000 0.932 47 K CA -0.978 55.376 56.287 0.112 0.000 0.795 47 K CB 0.932 33.454 32.500 0.038 0.000 1.159 47 K HN 0.252 nan 8.250 nan 0.000 0.424 48 L N 7.318 128.651 121.223 0.183 0.000 2.315 48 L HA 0.267 4.606 4.340 -0.002 0.000 0.283 48 L C 0.422 177.354 176.870 0.103 0.000 1.089 48 L CA 0.347 55.287 54.840 0.167 0.000 0.833 48 L CB 0.463 42.632 42.059 0.183 0.000 1.170 48 L HN 0.826 nan 8.230 nan 0.000 0.442 49 I N 2.622 123.236 120.570 0.073 0.000 3.939 49 I HA 0.371 4.540 4.170 -0.002 0.000 0.313 49 I C -0.165 175.997 176.117 0.075 0.000 1.274 49 I CA 0.073 61.392 61.300 0.033 0.000 1.301 49 I CB 0.466 38.426 38.000 -0.067 0.000 1.105 49 I HN 0.293 nan 8.210 nan 0.000 0.427 50 I N 1.765 122.409 120.570 0.123 0.000 2.752 50 I HA 0.437 4.606 4.170 -0.002 0.000 0.295 50 I C -1.345 174.855 176.117 0.137 0.000 1.219 50 I CA -0.636 60.724 61.300 0.100 0.000 1.030 50 I CB 2.125 40.258 38.000 0.223 0.000 1.259 50 I HN 0.194 nan 8.210 nan 0.000 0.423 51 Y N 1.795 122.119 120.300 0.040 0.000 2.581 51 Y HA 0.550 5.099 4.550 -0.002 0.000 0.337 51 Y C -0.186 175.726 175.900 0.021 0.000 1.108 51 Y CA -1.261 56.840 58.100 0.003 0.000 1.033 51 Y CB 1.269 39.725 38.460 -0.006 0.000 1.318 51 Y HN 0.657 nan 8.280 nan 0.000 0.459 52 E N 1.951 122.274 120.200 0.206 0.000 2.287 52 E HA -0.205 4.144 4.350 -0.002 0.000 0.229 52 E C 0.444 177.070 176.600 0.044 0.000 1.194 52 E CA 0.851 57.323 56.400 0.121 0.000 0.704 52 E CB -1.583 28.212 29.700 0.157 0.000 1.216 52 E HN 1.058 nan 8.360 nan 0.000 0.381 53 V N -2.505 117.446 119.914 0.061 0.000 0.604 53 V HA -0.456 3.663 4.120 -0.002 0.000 0.070 53 V C 1.613 177.749 176.094 0.070 0.000 2.613 53 V CA 3.251 65.598 62.300 0.078 0.000 3.665 53 V CB -1.899 29.960 31.823 0.061 0.000 1.145 53 V HN 0.779 nan 8.190 nan 0.000 1.091 54 T N -4.856 109.695 114.554 -0.006 0.000 3.252 54 T HA 0.231 4.580 4.350 -0.002 0.000 0.295 54 T C 0.071 174.692 174.700 -0.132 0.000 0.897 54 T CA 0.458 62.536 62.100 -0.036 0.000 0.905 54 T CB -0.295 68.559 68.868 -0.024 0.000 1.202 54 T HN 0.584 nan 8.240 nan 0.000 0.592 55 N N 1.840 120.365 118.700 -0.292 0.000 2.525 55 N HA 0.354 5.093 4.740 -0.002 0.000 0.271 55 N C -0.486 174.726 175.510 -0.497 0.000 1.194 55 N CA -0.517 52.221 53.050 -0.520 0.000 0.964 55 N CB 0.827 38.665 38.487 -1.083 0.000 1.126 55 N HN 0.240 nan 8.380 nan 0.000 0.452 56 R N 2.630 122.940 120.500 -0.317 0.000 2.483 56 R HA 0.370 4.709 4.340 -0.002 0.000 0.303 56 R C -2.831 173.445 176.300 -0.040 0.000 0.987 56 R CA -1.510 54.511 56.100 -0.133 0.000 0.881 56 R CB 1.145 31.420 30.300 -0.041 0.000 1.177 56 R HN 0.345 nan 8.270 nan 0.000 0.451 57 P HA 0.040 nan 4.420 nan 0.000 0.269 57 P C -0.663 176.679 177.300 0.072 0.000 1.217 57 P CA -0.125 63.059 63.100 0.141 0.000 0.783 57 P CB 0.678 32.492 31.700 0.190 0.000 0.898 58 S N 0.455 116.196 115.700 0.069 0.000 2.549 58 S HA 0.386 4.855 4.470 -0.002 0.000 0.283 58 S C 1.337 175.963 174.600 0.044 0.000 1.320 58 S CA 0.987 59.216 58.200 0.048 0.000 1.058 58 S CB -0.041 63.185 63.200 0.044 0.000 0.882 58 S HN 0.877 nan 8.310 nan 0.000 0.498 59 G N 2.129 110.951 108.800 0.038 0.000 2.424 59 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.207 59 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.207 59 G C 0.079 174.995 174.900 0.026 0.000 1.061 59 G CA -0.271 44.849 45.100 0.033 0.000 0.657 59 G HN 0.725 nan 8.290 nan 0.000 0.508 60 V N 2.898 122.822 119.914 0.017 0.000 2.450 60 V HA 0.440 4.559 4.120 -0.002 0.000 0.281 60 V C 1.380 177.505 176.094 0.052 0.000 1.019 60 V CA 0.873 63.161 62.300 -0.020 0.000 1.062 60 V CB 1.155 32.957 31.823 -0.035 0.000 0.979 60 V HN 0.826 nan 8.190 nan 0.000 0.477 61 S N 3.740 119.504 115.700 0.107 0.000 2.596 61 S HA -0.057 4.411 4.470 -0.002 0.000 0.298 61 S C 1.323 176.087 174.600 0.273 0.000 1.255 61 S CA -0.046 58.287 58.200 0.221 0.000 1.083 61 S CB 0.039 63.439 63.200 0.332 0.000 0.837 61 S HN 0.966 nan 8.310 nan 0.000 0.499 62 D N 4.594 125.079 120.400 0.142 0.000 2.362 62 D HA -0.211 4.428 4.640 -0.002 0.000 0.215 62 D C 1.586 177.926 176.300 0.068 0.000 0.978 62 D CA 1.166 55.221 54.000 0.091 0.000 0.921 62 D CB -0.082 40.745 40.800 0.044 0.000 0.895 62 D HN 0.629 nan 8.370 nan 0.000 0.494 63 R N -0.596 119.948 120.500 0.075 0.000 2.148 63 R HA 0.032 4.371 4.340 -0.002 0.000 0.227 63 R C 0.048 176.202 176.300 -0.244 0.000 1.103 63 R CA 0.365 56.396 56.100 -0.114 0.000 0.983 63 R CB -0.258 29.919 30.300 -0.206 0.000 0.874 63 R HN 0.230 nan 8.270 nan 0.000 0.451 64 F N 1.009 120.925 119.950 -0.057 0.000 2.410 64 F HA 0.175 4.701 4.527 -0.002 0.000 0.348 64 F C 0.567 176.311 175.800 -0.093 0.000 1.106 64 F CA -0.351 57.596 58.000 -0.089 0.000 1.163 64 F CB 1.360 40.331 39.000 -0.048 0.000 1.129 64 F HN -0.112 nan 8.300 nan 0.000 0.516 65 S N 0.897 116.594 115.700 -0.004 0.000 2.533 65 S HA 0.860 5.329 4.470 -0.002 0.000 0.271 65 S C -0.747 173.798 174.600 -0.091 0.000 1.143 65 S CA -0.922 57.258 58.200 -0.035 0.000 0.891 65 S CB 1.517 64.684 63.200 -0.055 0.000 1.105 65 S HN 0.951 nan 8.310 nan 0.000 0.468 66 G N 0.389 109.158 108.800 -0.051 0.000 2.524 66 G HA2 0.774 4.733 3.960 -0.002 0.000 0.310 66 G HA3 0.774 4.733 3.960 -0.002 0.000 0.310 66 G C -0.645 174.268 174.900 0.021 0.000 1.279 66 G CA -0.405 44.673 45.100 -0.038 0.000 0.974 66 G HN 1.522 nan 8.290 nan 0.000 0.484 67 S N 0.208 115.938 115.700 0.050 0.000 2.685 67 S HA 0.829 5.298 4.470 -0.002 0.000 0.282 67 S C -0.959 173.701 174.600 0.100 0.000 1.159 67 S CA -0.806 57.426 58.200 0.054 0.000 0.833 67 S CB 2.580 65.789 63.200 0.015 0.000 1.151 67 S HN 0.796 nan 8.310 nan 0.000 0.485 68 K N -0.236 120.208 120.400 0.073 0.000 2.466 68 K HA 0.703 5.022 4.320 -0.002 0.000 0.260 68 K C -1.811 174.818 176.600 0.048 0.000 1.011 68 K CA -0.511 55.823 56.287 0.078 0.000 0.871 68 K CB 1.989 34.531 32.500 0.071 0.000 1.404 68 K HN 1.118 nan 8.250 nan 0.000 0.450 69 S N 0.452 116.178 115.700 0.044 0.000 2.582 69 S HA 0.480 4.949 4.470 -0.002 0.000 0.287 69 S C 0.209 174.824 174.600 0.025 0.000 1.146 69 S CA 0.418 58.634 58.200 0.027 0.000 0.941 69 S CB 0.622 63.837 63.200 0.025 0.000 1.115 69 S HN 1.215 nan 8.310 nan 0.000 0.458 70 G N 4.485 113.293 108.800 0.013 0.000 2.651 70 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.315 70 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.315 70 G C 0.164 175.072 174.900 0.012 0.000 1.258 70 G CA 0.672 45.777 45.100 0.009 0.000 1.002 70 G HN 1.050 nan 8.290 nan 0.000 0.551 71 N N 1.879 120.589 118.700 0.017 0.000 2.380 71 N HA 0.339 5.078 4.740 -0.002 0.000 0.255 71 N C -0.379 175.153 175.510 0.038 0.000 1.158 71 N CA 0.724 53.787 53.050 0.022 0.000 0.878 71 N CB 0.735 39.232 38.487 0.017 0.000 1.138 71 N HN 0.537 nan 8.380 nan 0.000 0.509 72 T N -0.193 114.390 114.554 0.049 0.000 2.921 72 T HA 0.672 5.021 4.350 -0.002 0.000 0.297 72 T C -0.437 174.324 174.700 0.103 0.000 1.013 72 T CA -0.672 61.472 62.100 0.073 0.000 0.990 72 T CB 2.344 71.254 68.868 0.069 0.000 1.023 72 T HN 0.127 nan 8.240 nan 0.000 0.447 73 A N 2.096 125.010 122.820 0.156 0.000 2.311 73 A HA 0.925 5.243 4.320 -0.002 0.000 0.334 73 A C -0.283 177.522 177.584 0.369 0.000 1.139 73 A CA -0.695 51.492 52.037 0.251 0.000 0.830 73 A CB 1.077 20.239 19.000 0.270 0.000 1.234 73 A HN 0.706 nan 8.150 nan 0.000 0.483 74 S N -0.054 115.839 115.700 0.323 0.000 2.572 74 S HA 0.488 4.957 4.470 -0.002 0.000 0.274 74 S C -1.215 173.239 174.600 -0.243 0.000 1.150 74 S CA -0.419 57.839 58.200 0.095 0.000 0.944 74 S CB 1.321 64.525 63.200 0.007 0.000 1.071 74 S HN 0.776 nan 8.310 nan 0.000 0.479 75 L N 2.907 123.648 121.223 -0.803 0.000 2.334 75 L HA 0.722 5.061 4.340 -0.002 0.000 0.277 75 L C -0.394 176.150 176.870 -0.544 0.000 1.075 75 L CA 0.557 54.781 54.840 -1.027 0.000 0.804 75 L CB 1.344 42.406 42.059 -1.661 0.000 1.174 75 L HN 0.659 nan 8.230 nan 0.000 0.438 76 T N 6.329 120.644 114.554 -0.399 0.000 2.930 76 T HA 0.523 4.872 4.350 -0.002 0.000 0.313 76 T C -0.314 174.170 174.700 -0.359 0.000 1.019 76 T CA -0.165 61.745 62.100 -0.316 0.000 1.004 76 T CB 0.273 69.011 68.868 -0.217 0.000 0.987 76 T HN 0.386 nan 8.240 nan 0.000 0.456 77 I N 3.623 123.931 120.570 -0.437 0.000 2.331 77 I HA 0.441 4.610 4.170 -0.002 0.000 0.292 77 I C 0.716 176.593 176.117 -0.399 0.000 0.998 77 I CA -0.519 60.425 61.300 -0.594 0.000 1.267 77 I CB 1.299 38.887 38.000 -0.686 0.000 1.386 77 I HN 0.577 nan 8.210 nan 0.000 0.476 78 S N 3.319 118.796 115.700 -0.371 0.000 2.607 78 S HA 0.726 5.195 4.470 -0.002 0.000 0.303 78 S C 0.459 174.935 174.600 -0.208 0.000 1.086 78 S CA -0.273 57.786 58.200 -0.234 0.000 0.995 78 S CB 1.779 64.872 63.200 -0.178 0.000 1.084 78 S HN 1.153 nan 8.310 nan 0.000 0.507 79 G N 1.318 110.035 108.800 -0.139 0.000 2.372 79 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.297 79 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.297 79 G C -0.045 174.791 174.900 -0.106 0.000 1.005 79 G CA 0.105 45.145 45.100 -0.101 0.000 1.173 79 G HN 0.865 nan 8.290 nan 0.000 0.511 80 L N -0.853 120.304 121.223 -0.109 0.000 2.535 80 L HA 0.080 4.419 4.340 -0.002 0.000 0.301 80 L C 1.042 177.887 176.870 -0.041 0.000 1.275 80 L CA 1.044 55.830 54.840 -0.090 0.000 0.843 80 L CB 0.269 42.285 42.059 -0.071 0.000 1.094 80 L HN 0.609 nan 8.230 nan 0.000 0.532 81 Q N 0.006 119.801 119.800 -0.009 0.000 2.391 81 Q HA 0.296 4.635 4.340 -0.002 0.000 0.279 81 Q C 0.261 176.287 176.000 0.044 0.000 1.028 81 Q CA -0.237 55.579 55.803 0.021 0.000 0.836 81 Q CB 1.913 30.677 28.738 0.044 0.000 1.414 81 Q HN 0.707 nan 8.270 nan 0.000 0.397 82 A N 1.600 124.436 122.820 0.027 0.000 1.948 82 A HA -0.265 4.053 4.320 -0.002 0.000 0.220 82 A C 1.673 179.290 177.584 0.055 0.000 1.177 82 A CA 2.246 54.295 52.037 0.022 0.000 0.636 82 A CB -0.557 18.437 19.000 -0.010 0.000 0.815 82 A HN 0.870 nan 8.150 nan 0.000 0.449 83 E N -0.163 120.077 120.200 0.067 0.000 2.267 83 E HA -0.240 4.109 4.350 -0.002 0.000 0.197 83 E C 0.281 177.032 176.600 0.253 0.000 0.998 83 E CA 1.391 57.849 56.400 0.097 0.000 0.830 83 E CB -0.559 29.198 29.700 0.093 0.000 0.751 83 E HN 0.526 nan 8.360 nan 0.000 0.491 84 D N 1.345 121.905 120.400 0.266 0.000 2.363 84 D HA -0.008 4.631 4.640 -0.002 0.000 0.226 84 D C -0.020 176.525 176.300 0.408 0.000 1.020 84 D CA 0.388 54.630 54.000 0.403 0.000 0.892 84 D CB -0.164 40.806 40.800 0.283 0.000 0.900 84 D HN 0.337 nan 8.370 nan 0.000 0.531 85 E N 0.390 120.764 120.200 0.289 0.000 2.217 85 E HA 0.384 4.733 4.350 -0.002 0.000 0.279 85 E C -0.336 176.440 176.600 0.293 0.000 1.068 85 E CA -0.289 56.255 56.400 0.240 0.000 0.882 85 E CB 0.499 30.268 29.700 0.115 0.000 1.039 85 E HN 0.144 nan 8.360 nan 0.000 0.418 86 A N 4.398 127.349 122.820 0.218 0.000 2.775 86 A HA 0.315 4.634 4.320 -0.002 0.000 0.305 86 A C -1.666 175.869 177.584 -0.083 0.000 1.082 86 A CA -0.885 51.149 52.037 -0.006 0.000 0.591 86 A CB 0.947 19.694 19.000 -0.421 0.000 1.472 86 A HN 0.538 nan 8.150 nan 0.000 0.636 87 D N 0.016 120.273 120.400 -0.237 0.000 2.192 87 D HA 0.634 5.273 4.640 -0.002 0.000 0.246 87 D C -1.684 174.400 176.300 -0.360 0.000 1.042 87 D CA 0.565 54.481 54.000 -0.141 0.000 0.847 87 D CB 1.154 41.987 40.800 0.055 0.000 1.186 87 D HN 0.345 nan 8.370 nan 0.000 0.461 88 Y N 1.189 121.472 120.300 -0.029 0.000 2.350 88 Y HA 0.396 4.944 4.550 -0.002 0.000 0.338 88 Y C -0.489 175.468 175.900 0.095 0.000 0.961 88 Y CA -0.791 57.404 58.100 0.157 0.000 1.100 88 Y CB 1.193 39.763 38.460 0.182 0.000 1.179 88 Y HN 0.244 nan 8.280 nan 0.000 0.454 89 Y N 1.319 121.961 120.300 0.571 0.000 2.602 89 Y HA 0.695 5.244 4.550 -0.002 0.000 0.342 89 Y C 0.217 176.341 175.900 0.374 0.000 1.029 89 Y CA -1.449 56.935 58.100 0.473 0.000 1.080 89 Y CB 1.553 40.258 38.460 0.408 0.000 1.284 89 Y HN 0.753 nan 8.280 nan 0.000 0.485 90 c N -0.409 118.245 118.600 0.090 0.000 2.973 90 c HA 1.010 5.578 4.570 -0.002 0.000 0.329 90 c C -0.328 173.625 174.090 -0.229 0.000 1.327 90 c CA -0.641 55.290 56.329 -0.663 0.000 1.632 90 c CB 1.213 42.769 42.510 -1.591 0.000 2.098 90 c HN 1.106 nan 8.230 nan 0.000 0.469 91 S N -0.194 115.253 115.700 -0.421 0.000 2.645 91 S HA 0.832 5.301 4.470 -0.002 0.000 0.268 91 S C -0.918 173.470 174.600 -0.353 0.000 1.110 91 S CA 0.265 58.199 58.200 -0.444 0.000 0.823 91 S CB 0.659 63.327 63.200 -0.886 0.000 1.091 91 S HN 2.814 nan 8.310 nan 0.000 0.466 92 S N 0.082 115.603 115.700 -0.298 0.000 2.636 92 S HA 0.595 5.064 4.470 -0.002 0.000 0.266 92 S C -1.294 173.263 174.600 -0.072 0.000 1.147 92 S CA -0.965 57.159 58.200 -0.127 0.000 0.815 92 S CB 0.219 63.395 63.200 -0.041 0.000 1.119 92 S HN 1.531 nan 8.310 nan 0.000 0.470 93 Y N 1.394 121.604 120.300 -0.150 0.000 2.457 93 Y HA 0.521 5.070 4.550 -0.002 0.000 0.341 93 Y C 0.314 176.096 175.900 -0.196 0.000 1.240 93 Y CA 1.133 59.085 58.100 -0.247 0.000 1.437 93 Y CB 0.508 38.724 38.460 -0.405 0.000 1.328 93 Y HN 1.092 nan 8.280 nan 0.000 0.588 94 A N 1.806 124.383 122.820 -0.405 0.000 2.479 94 A HA 0.459 4.778 4.320 -0.002 0.000 0.296 94 A C 0.304 177.779 177.584 -0.182 0.000 1.121 94 A CA -0.159 51.802 52.037 -0.126 0.000 0.743 94 A CB 0.946 19.874 19.000 -0.120 0.000 1.323 94 A HN 0.874 nan 8.150 nan 0.000 0.415 95 S N 0.296 116.078 115.700 0.137 0.000 2.501 95 S HA 0.273 4.742 4.470 -0.002 0.000 0.220 95 S C 1.050 175.671 174.600 0.035 0.000 0.997 95 S CA 0.765 59.076 58.200 0.185 0.000 0.919 95 S CB -0.391 62.972 63.200 0.271 0.000 0.778 95 S HN 1.391 nan 8.310 nan 0.000 0.523 96 G N 1.394 110.186 108.800 -0.015 0.000 2.509 96 G HA2 0.385 4.344 3.960 -0.002 0.000 0.269 96 G HA3 0.385 4.344 3.960 -0.002 0.000 0.269 96 G C 0.965 175.819 174.900 -0.078 0.000 1.416 96 G CA 0.066 45.147 45.100 -0.031 0.000 1.052 96 G HN 0.465 nan 8.290 nan 0.000 0.542 97 S N -1.454 114.210 115.700 -0.061 0.000 2.453 97 S HA -0.014 4.455 4.470 -0.002 0.000 0.231 97 S C 1.074 175.616 174.600 -0.097 0.000 1.005 97 S CA 0.943 59.100 58.200 -0.072 0.000 0.949 97 S CB -0.377 62.797 63.200 -0.044 0.000 0.774 97 S HN 0.400 nan 8.310 nan 0.000 0.510 98 T N 4.293 118.788 114.554 -0.099 0.000 2.814 98 T HA 0.274 4.623 4.350 -0.002 0.000 0.297 98 T C -1.675 172.916 174.700 -0.183 0.000 0.956 98 T CA -0.992 61.047 62.100 -0.103 0.000 1.123 98 T CB 1.175 70.004 68.868 -0.066 0.000 0.902 98 T HN 0.133 nan 8.240 nan 0.000 0.528 99 P HA -0.044 nan 4.420 nan 0.000 0.216 99 P C 0.350 177.498 177.300 -0.253 0.000 1.150 99 P CA 0.887 63.847 63.100 -0.232 0.000 0.837 99 P CB 0.308 31.938 31.700 -0.118 0.000 0.786 100 R N -0.021 120.390 120.500 -0.149 0.000 2.572 100 R HA 0.300 4.639 4.340 -0.002 0.000 0.273 100 R C -1.232 174.986 176.300 -0.136 0.000 1.168 100 R CA -0.568 55.424 56.100 -0.181 0.000 1.021 100 R CB 0.450 30.642 30.300 -0.179 0.000 1.249 100 R HN -0.058 nan 8.270 nan 0.000 0.423 101 I N 1.137 121.599 120.570 -0.180 0.000 2.385 101 I HA 0.522 4.691 4.170 -0.002 0.000 0.294 101 I C -0.938 175.048 176.117 -0.219 0.000 0.988 101 I CA -0.671 60.587 61.300 -0.069 0.000 1.265 101 I CB 0.949 38.928 38.000 -0.036 0.000 1.388 101 I HN 0.334 nan 8.210 nan 0.000 0.480 102 F N 2.651 122.594 119.950 -0.013 0.000 2.432 102 F HA 0.686 5.212 4.527 -0.002 0.000 0.329 102 F C 1.175 177.001 175.800 0.043 0.000 1.076 102 F CA -0.417 57.589 58.000 0.011 0.000 1.018 102 F CB 1.803 40.785 39.000 -0.030 0.000 1.201 102 F HN 0.629 nan 8.300 nan 0.000 0.489 103 G N 0.032 108.973 108.800 0.236 0.000 2.537 103 G HA2 0.392 4.351 3.960 -0.002 0.000 0.273 103 G HA3 0.392 4.351 3.960 -0.002 0.000 0.273 103 G C 0.907 175.983 174.900 0.293 0.000 1.189 103 G CA -0.299 44.914 45.100 0.189 0.000 0.881 103 G HN 0.909 nan 8.290 nan 0.000 0.535 104 G N -0.901 108.026 108.800 0.212 0.000 2.471 104 G HA2 0.425 4.384 3.960 -0.002 0.000 0.219 104 G HA3 0.425 4.384 3.960 -0.002 0.000 0.219 104 G C 1.029 176.063 174.900 0.223 0.000 1.125 104 G CA 1.018 46.247 45.100 0.214 0.000 0.775 104 G HN 2.030 nan 8.290 nan 0.000 0.548 105 G N -2.160 106.704 108.800 0.107 0.000 2.788 105 G HA2 0.198 4.157 3.960 -0.002 0.000 0.686 105 G HA3 0.198 4.157 3.960 -0.002 0.000 0.686 105 G C -0.616 174.203 174.900 -0.134 0.000 1.147 105 G CA -0.341 44.574 45.100 -0.309 0.000 0.755 105 G HN 0.626 nan 8.290 nan 0.000 0.634 106 T N 2.522 117.001 114.554 -0.126 0.000 2.841 106 T HA 0.585 4.934 4.350 -0.002 0.000 0.285 106 T C 0.390 175.125 174.700 0.059 0.000 0.991 106 T CA -0.723 61.393 62.100 0.026 0.000 0.966 106 T CB 1.206 70.138 68.868 0.106 0.000 0.962 106 T HN 0.658 nan 8.240 nan 0.000 0.438 107 R N 2.140 122.682 120.500 0.070 0.000 2.234 107 R HA 0.420 4.759 4.340 -0.002 0.000 0.324 107 R C -0.709 175.677 176.300 0.145 0.000 1.054 107 R CA -0.842 55.321 56.100 0.105 0.000 0.912 107 R CB 0.720 31.077 30.300 0.095 0.000 1.030 107 R HN 0.312 nan 8.270 nan 0.000 0.455 108 L N 3.128 124.476 121.223 0.209 0.000 2.265 108 L HA 0.274 4.613 4.340 -0.002 0.000 0.289 108 L C -0.660 176.303 176.870 0.154 0.000 1.033 108 L CA 0.179 55.131 54.840 0.186 0.000 0.814 108 L CB 1.671 43.881 42.059 0.252 0.000 1.203 108 L HN 0.520 nan 8.230 nan 0.000 0.423 109 T N 4.532 119.157 114.554 0.118 0.000 2.733 109 T HA 0.387 4.735 4.350 -0.002 0.000 0.294 109 T C -0.042 174.698 174.700 0.067 0.000 0.956 109 T CA -0.410 61.754 62.100 0.107 0.000 0.987 109 T CB 1.083 70.043 68.868 0.153 0.000 0.920 109 T HN 0.307 nan 8.240 nan 0.000 0.470 110 V N 5.902 125.838 119.914 0.036 0.000 2.247 110 V HA 0.218 4.337 4.120 -0.002 0.000 0.262 110 V C -0.200 175.876 176.094 -0.030 0.000 1.096 110 V CA -0.907 61.400 62.300 0.012 0.000 0.895 110 V CB -0.699 31.135 31.823 0.019 0.000 1.141 110 V HN 0.679 nan 8.190 nan 0.000 0.478 111 L N 2.003 123.220 121.223 -0.011 0.000 2.305 111 L HA 0.803 5.142 4.340 -0.002 0.000 0.281 111 L C 1.061 177.934 176.870 0.004 0.000 1.085 111 L CA 0.162 54.985 54.840 -0.029 0.000 0.813 111 L CB 0.403 42.523 42.059 0.102 0.000 1.157 111 L HN 0.305 nan 8.230 nan 0.000 0.436 112 G N 0.514 109.309 108.800 -0.009 0.000 3.324 112 G HA2 0.198 4.157 3.960 -0.002 0.000 0.251 112 G HA3 0.198 4.157 3.960 -0.002 0.000 0.251 112 G C 0.014 174.934 174.900 0.033 0.000 1.072 112 G CA -0.151 44.954 45.100 0.009 0.000 0.787 112 G HN 0.537 nan 8.290 nan 0.000 0.537 113 Q N -0.189 119.650 119.800 0.065 0.000 2.388 113 Q HA -0.106 4.233 4.340 -0.002 0.000 0.306 113 Q C -1.613 174.447 176.000 0.101 0.000 1.400 113 Q CA 0.825 56.690 55.803 0.104 0.000 0.731 113 Q CB -1.618 27.166 28.738 0.076 0.000 1.060 113 Q HN 0.579 nan 8.270 nan 0.000 0.354 114 P HA 0.040 nan 4.420 nan 0.000 0.215 114 P C 0.143 177.547 177.300 0.174 0.000 1.144 114 P CA 0.420 63.587 63.100 0.112 0.000 0.874 114 P CB 0.473 32.209 31.700 0.059 0.000 0.796 115 K N -0.228 120.346 120.400 0.291 0.000 2.009 115 K HA -0.166 4.153 4.320 -0.002 0.000 0.262 115 K C 0.592 177.357 176.600 0.276 0.000 1.647 115 K CA 1.591 58.078 56.287 0.334 0.000 0.655 115 K CB -2.433 30.210 32.500 0.239 0.000 0.797 115 K HN 0.398 nan 8.250 nan 0.000 0.855 116 A N 0.417 123.398 122.820 0.268 0.000 2.450 116 A HA 0.542 4.861 4.320 -0.002 0.000 0.255 116 A C 0.414 178.066 177.584 0.114 0.000 1.096 116 A CA 0.687 52.820 52.037 0.160 0.000 0.778 116 A CB 0.085 19.210 19.000 0.209 0.000 1.031 116 A HN 0.765 nan 8.150 nan 0.000 0.494 117 A N 3.582 126.455 122.820 0.089 0.000 2.858 117 A HA 0.902 5.221 4.320 -0.002 0.000 0.232 117 A C -2.083 175.533 177.584 0.053 0.000 1.258 117 A CA -1.408 50.669 52.037 0.068 0.000 0.909 117 A CB -0.738 18.298 19.000 0.061 0.000 1.491 117 A HN 0.679 nan 8.150 nan 0.000 0.472 118 P HA 0.084 nan 4.420 nan 0.000 0.273 118 P C 0.541 177.860 177.300 0.032 0.000 1.237 118 P CA 0.572 63.692 63.100 0.032 0.000 0.813 118 P CB 0.055 31.772 31.700 0.028 0.000 0.930 119 S N -0.875 114.836 115.700 0.019 0.000 2.960 119 S HA 0.010 4.479 4.470 -0.002 0.000 0.256 119 S C -0.050 174.560 174.600 0.017 0.000 1.474 119 S CA -0.353 57.852 58.200 0.008 0.000 1.020 119 S CB -0.211 62.985 63.200 -0.007 0.000 0.870 119 S HN 0.260 nan 8.310 nan 0.000 0.530 120 V N 1.630 121.542 119.914 -0.004 0.000 2.674 120 V HA 0.364 4.483 4.120 -0.002 0.000 0.279 120 V C 0.195 176.263 176.094 -0.043 0.000 1.051 120 V CA -0.192 62.111 62.300 0.005 0.000 0.912 120 V CB 1.294 33.121 31.823 0.007 0.000 1.044 120 V HN 1.290 nan 8.190 nan 0.000 0.464 121 T N 2.688 117.202 114.554 -0.066 0.000 2.899 121 T HA 0.798 5.147 4.350 -0.002 0.000 0.284 121 T C -0.488 174.073 174.700 -0.231 0.000 1.004 121 T CA -0.547 61.439 62.100 -0.190 0.000 1.043 121 T CB 2.052 70.722 68.868 -0.328 0.000 1.013 121 T HN 0.499 nan 8.240 nan 0.000 0.518 122 L N 0.780 121.825 121.223 -0.296 0.000 2.334 122 L HA 0.812 5.150 4.340 -0.002 0.000 0.272 122 L C -1.638 175.008 176.870 -0.373 0.000 1.020 122 L CA -1.200 53.534 54.840 -0.177 0.000 0.812 122 L CB 0.936 42.937 42.059 -0.096 0.000 1.264 122 L HN 0.716 nan 8.230 nan 0.000 0.439 123 F N 3.575 123.559 119.950 0.056 0.000 2.508 123 F HA 0.643 5.168 4.527 -0.002 0.000 0.325 123 F C -2.018 173.765 175.800 -0.028 0.000 1.090 123 F CA -1.678 56.333 58.000 0.019 0.000 0.945 123 F CB 1.667 40.669 39.000 0.003 0.000 1.156 123 F HN 0.424 nan 8.300 nan 0.000 0.463 124 P HA 0.181 nan 4.420 nan 0.000 0.281 124 P C -2.670 174.480 177.300 -0.251 0.000 1.252 124 P CA -1.679 61.350 63.100 -0.117 0.000 0.778 124 P CB 0.581 32.285 31.700 0.006 0.000 0.895 125 P HA -0.118 nan 4.420 nan 0.000 0.235 125 P C 0.638 177.778 177.300 -0.266 0.000 1.068 125 P CA 0.864 63.704 63.100 -0.434 0.000 0.934 125 P CB -0.651 30.652 31.700 -0.663 0.000 0.863 126 S N 1.729 117.339 115.700 -0.150 0.000 2.536 126 S HA -0.166 4.303 4.470 -0.002 0.000 0.294 126 S C 1.808 176.361 174.600 -0.077 0.000 1.289 126 S CA 0.326 58.472 58.200 -0.090 0.000 1.035 126 S CB 0.282 63.431 63.200 -0.086 0.000 0.783 126 S HN 0.447 nan 8.310 nan 0.000 0.497 127 S N 1.717 117.394 115.700 -0.039 0.000 2.380 127 S HA -0.241 4.228 4.470 -0.002 0.000 0.229 127 S C 1.850 176.435 174.600 -0.025 0.000 1.050 127 S CA 1.831 60.021 58.200 -0.017 0.000 1.100 127 S CB -0.803 62.396 63.200 -0.002 0.000 0.984 127 S HN 0.788 nan 8.310 nan 0.000 0.434 128 E N 0.654 120.834 120.200 -0.034 0.000 2.033 128 E HA -0.213 4.136 4.350 -0.002 0.000 0.199 128 E C 2.034 178.607 176.600 -0.045 0.000 1.011 128 E CA 1.640 58.018 56.400 -0.036 0.000 0.815 128 E CB -0.830 28.844 29.700 -0.045 0.000 0.755 128 E HN 0.688 nan 8.360 nan 0.000 0.451 129 E N 1.119 121.278 120.200 -0.068 0.000 2.119 129 E HA -0.229 4.120 4.350 -0.002 0.000 0.221 129 E C 2.215 178.776 176.600 -0.065 0.000 1.062 129 E CA 1.760 58.108 56.400 -0.086 0.000 0.894 129 E CB -0.550 29.072 29.700 -0.129 0.000 0.785 129 E HN 0.228 nan 8.360 nan 0.000 0.472 130 L N -0.255 120.935 121.223 -0.055 0.000 1.994 130 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 130 L C 2.706 179.580 176.870 0.006 0.000 1.071 130 L CA 1.721 56.556 54.840 -0.009 0.000 0.745 130 L CB -0.616 41.460 42.059 0.028 0.000 0.892 130 L HN 0.258 nan 8.230 nan 0.000 0.431 131 Q N -0.169 119.633 119.800 0.003 0.000 2.561 131 Q HA -0.088 4.251 4.340 -0.002 0.000 0.217 131 Q C 1.639 177.636 176.000 -0.005 0.000 0.980 131 Q CA 0.809 56.615 55.803 0.006 0.000 0.927 131 Q CB -0.060 28.681 28.738 0.004 0.000 0.980 131 Q HN 0.514 nan 8.270 nan 0.000 0.525 132 A N 0.955 123.767 122.820 -0.015 0.000 2.345 132 A HA 0.063 4.382 4.320 -0.002 0.000 0.225 132 A C 0.515 178.089 177.584 -0.016 0.000 1.243 132 A CA 0.117 52.141 52.037 -0.022 0.000 0.875 132 A CB -0.059 18.918 19.000 -0.038 0.000 0.929 132 A HN 0.495 nan 8.150 nan 0.000 0.502 133 N N -1.311 117.387 118.700 -0.004 0.000 2.783 133 N HA -0.184 4.555 4.740 -0.002 0.000 0.247 133 N C -0.334 175.174 175.510 -0.003 0.000 1.089 133 N CA 1.601 54.654 53.050 0.004 0.000 0.690 133 N CB -1.326 37.162 38.487 0.002 0.000 0.991 133 N HN 0.739 nan 8.380 nan 0.000 0.552 134 K N -1.211 119.182 120.400 -0.010 0.000 2.580 134 K HA 0.765 5.084 4.320 -0.002 0.000 0.288 134 K C -1.719 174.855 176.600 -0.042 0.000 1.041 134 K CA -0.198 56.073 56.287 -0.026 0.000 0.855 134 K CB 0.928 33.399 32.500 -0.048 0.000 1.543 134 K HN 0.341 nan 8.250 nan 0.000 0.388 135 A N 1.558 124.329 122.820 -0.082 0.000 3.189 135 A HA 0.246 4.565 4.320 -0.002 0.000 0.213 135 A C -1.023 176.418 177.584 -0.240 0.000 1.205 135 A CA -0.505 51.437 52.037 -0.159 0.000 1.238 135 A CB 0.097 19.052 19.000 -0.075 0.000 1.268 135 A HN 0.421 nan 8.150 nan 0.000 0.785 136 T N 1.253 115.681 114.554 -0.210 0.000 2.918 136 T HA 0.538 4.886 4.350 -0.002 0.000 0.302 136 T C -0.025 174.533 174.700 -0.237 0.000 1.045 136 T CA 0.444 62.408 62.100 -0.227 0.000 1.114 136 T CB 0.602 69.369 68.868 -0.167 0.000 0.965 136 T HN 0.295 nan 8.240 nan 0.000 0.540 137 L N 2.313 123.392 121.223 -0.239 0.000 2.333 137 L HA 0.673 5.012 4.340 -0.002 0.000 0.269 137 L C -0.344 176.636 176.870 0.184 0.000 1.010 137 L CA -0.747 54.065 54.840 -0.047 0.000 0.818 137 L CB 1.797 43.876 42.059 0.033 0.000 1.306 137 L HN 0.345 nan 8.230 nan 0.000 0.430 138 V N 0.476 120.596 119.914 0.344 0.000 2.540 138 V HA 0.349 4.468 4.120 -0.002 0.000 0.302 138 V C -0.766 175.603 176.094 0.458 0.000 1.035 138 V CA -0.628 61.926 62.300 0.422 0.000 0.873 138 V CB 1.891 33.879 31.823 0.274 0.000 0.992 138 V HN 0.890 nan 8.190 nan 0.000 0.428 139 c N 7.232 126.081 118.600 0.416 0.000 2.248 139 c HA 0.522 5.091 4.570 -0.002 0.000 0.320 139 c C -0.011 174.178 174.090 0.165 0.000 1.065 139 c CA -0.755 55.658 56.329 0.141 0.000 1.558 139 c CB -0.862 41.543 42.510 -0.175 0.000 1.787 139 c HN 0.803 nan 8.230 nan 0.000 0.426 140 L N 7.370 128.720 121.223 0.212 0.000 2.623 140 L HA 0.381 4.720 4.340 -0.002 0.000 0.281 140 L C 0.010 176.974 176.870 0.157 0.000 1.150 140 L CA 0.667 55.634 54.840 0.210 0.000 0.965 140 L CB -0.216 42.017 42.059 0.290 0.000 1.303 140 L HN 0.545 nan 8.230 nan 0.000 0.467 141 I N 4.968 125.642 120.570 0.174 0.000 2.337 141 I HA 0.335 4.504 4.170 -0.002 0.000 0.291 141 I C 0.221 176.549 176.117 0.351 0.000 1.046 141 I CA -0.045 61.383 61.300 0.213 0.000 1.324 141 I CB 0.335 38.446 38.000 0.185 0.000 1.409 141 I HN 0.721 nan 8.210 nan 0.000 0.494 142 S N 3.548 119.435 115.700 0.310 0.000 2.541 142 S HA 0.424 4.893 4.470 -0.002 0.000 0.271 142 S C -0.730 173.961 174.600 0.153 0.000 1.133 142 S CA -0.873 57.448 58.200 0.201 0.000 0.876 142 S CB 2.062 65.329 63.200 0.111 0.000 1.105 142 S HN 0.739 nan 8.310 nan 0.000 0.470 143 D N 0.590 120.977 120.400 -0.021 0.000 2.767 143 D HA -0.125 4.514 4.640 -0.002 0.000 0.239 143 D C -0.343 175.981 176.300 0.040 0.000 1.103 143 D CA 1.268 55.253 54.000 -0.024 0.000 0.710 143 D CB -2.069 38.747 40.800 0.027 0.000 1.084 143 D HN 0.588 nan 8.370 nan 0.000 0.435 144 F N -1.197 118.757 119.950 0.006 0.000 2.613 144 F HA 0.822 5.348 4.527 -0.002 0.000 0.342 144 F C -0.720 175.134 175.800 0.090 0.000 1.066 144 F CA -1.469 56.459 58.000 -0.120 0.000 1.002 144 F CB 1.358 40.065 39.000 -0.488 0.000 1.319 144 F HN -0.101 nan 8.300 nan 0.000 0.495 145 Y N 0.915 121.335 120.300 0.200 0.000 2.409 145 Y HA 0.497 5.045 4.550 -0.002 0.000 0.321 145 Y C -3.112 173.008 175.900 0.366 0.000 1.209 145 Y CA -2.428 55.793 58.100 0.202 0.000 1.086 145 Y CB 1.923 40.462 38.460 0.131 0.000 1.320 145 Y HN 0.406 nan 8.280 nan 0.000 0.440 146 P HA 0.348 nan 4.420 nan 0.000 0.302 146 P C -0.518 176.649 177.300 -0.221 0.000 1.301 146 P CA -0.020 62.617 63.100 -0.772 0.000 0.745 146 P CB 0.725 32.009 31.700 -0.694 0.000 1.331 147 G N -1.145 107.324 108.800 -0.552 0.000 4.373 147 G HA2 0.465 4.423 3.960 -0.002 0.000 0.337 147 G HA3 0.465 4.423 3.960 -0.002 0.000 0.337 147 G C 0.049 174.978 174.900 0.048 0.000 1.442 147 G CA -0.085 44.955 45.100 -0.100 0.000 1.150 147 G HN 0.497 nan 8.290 nan 0.000 0.517 148 A N 1.127 123.976 122.820 0.049 0.000 2.635 148 A HA 0.510 4.828 4.320 -0.002 0.000 0.279 148 A C 0.620 178.196 177.584 -0.014 0.000 1.122 148 A CA -0.056 51.986 52.037 0.008 0.000 0.965 148 A CB 0.502 19.475 19.000 -0.045 0.000 1.221 148 A HN 0.402 nan 8.150 nan 0.000 0.566 149 V N 1.943 121.831 119.914 -0.044 0.000 2.617 149 V HA 0.132 4.251 4.120 -0.002 0.000 0.304 149 V C 0.688 176.726 176.094 -0.094 0.000 1.040 149 V CA 0.840 63.053 62.300 -0.144 0.000 1.149 149 V CB 0.605 32.142 31.823 -0.476 0.000 0.914 149 V HN 0.457 nan 8.190 nan 0.000 0.487 150 T N 4.596 119.103 114.554 -0.079 0.000 2.929 150 T HA 0.676 5.025 4.350 -0.002 0.000 0.284 150 T C -0.434 174.232 174.700 -0.057 0.000 1.014 150 T CA -0.430 61.643 62.100 -0.046 0.000 1.051 150 T CB 1.798 70.647 68.868 -0.032 0.000 1.028 150 T HN 0.435 nan 8.240 nan 0.000 0.485 151 V N 1.416 121.314 119.914 -0.027 0.000 2.733 151 V HA 0.775 4.893 4.120 -0.002 0.000 0.306 151 V C -0.540 175.564 176.094 0.017 0.000 1.084 151 V CA -0.880 61.396 62.300 -0.039 0.000 0.905 151 V CB 1.733 33.527 31.823 -0.049 0.000 1.010 151 V HN 1.115 nan 8.190 nan 0.000 0.424 152 A N 3.636 126.447 122.820 -0.015 0.000 2.413 152 A HA 0.928 5.247 4.320 -0.002 0.000 0.307 152 A C -1.749 175.856 177.584 0.035 0.000 1.087 152 A CA -0.544 51.540 52.037 0.077 0.000 0.750 152 A CB 1.215 20.250 19.000 0.058 0.000 1.296 152 A HN 0.735 nan 8.150 nan 0.000 0.423 153 W N 1.094 122.415 121.300 0.035 0.000 2.512 153 W HA 0.590 5.249 4.660 -0.002 0.000 0.335 153 W C 0.186 176.769 176.519 0.107 0.000 1.088 153 W CA -0.231 57.156 57.345 0.070 0.000 1.236 153 W CB 1.451 30.948 29.460 0.063 0.000 1.307 153 W HN 0.364 nan 8.180 nan 0.000 0.567 154 K N 1.991 122.607 120.400 0.360 0.000 2.292 154 K HA 0.663 4.982 4.320 -0.002 0.000 0.257 154 K C -0.935 175.897 176.600 0.387 0.000 0.940 154 K CA -0.826 55.628 56.287 0.278 0.000 0.811 154 K CB 1.920 34.509 32.500 0.148 0.000 1.120 154 K HN 0.492 nan 8.250 nan 0.000 0.428 155 A N 3.460 126.416 122.820 0.227 0.000 2.644 155 A HA 0.319 4.638 4.320 -0.002 0.000 0.343 155 A C -0.699 176.872 177.584 -0.022 0.000 1.324 155 A CA -0.325 51.704 52.037 -0.013 0.000 0.846 155 A CB -0.089 18.981 19.000 0.117 0.000 1.128 155 A HN 0.826 nan 8.150 nan 0.000 0.484 156 D N 1.606 121.953 120.400 -0.088 0.000 3.026 156 D HA -0.171 4.468 4.640 -0.002 0.000 0.248 156 D C 0.586 176.877 176.300 -0.016 0.000 1.100 156 D CA 1.440 55.403 54.000 -0.063 0.000 0.855 156 D CB -1.240 39.496 40.800 -0.107 0.000 1.011 156 D HN 1.043 nan 8.370 nan 0.000 0.423 157 S N -1.536 114.171 115.700 0.011 0.000 3.225 157 S HA -0.307 4.162 4.470 -0.002 0.000 0.308 157 S C 0.223 174.839 174.600 0.027 0.000 1.270 157 S CA 1.796 60.007 58.200 0.017 0.000 1.011 157 S CB -0.548 62.652 63.200 0.001 0.000 1.138 157 S HN 0.769 nan 8.310 nan 0.000 0.661 158 S N 1.560 117.286 115.700 0.043 0.000 2.593 158 S HA 0.732 5.200 4.470 -0.002 0.000 0.297 158 S C -2.818 171.837 174.600 0.092 0.000 1.112 158 S CA -1.473 56.761 58.200 0.056 0.000 1.043 158 S CB 1.717 64.949 63.200 0.053 0.000 1.054 158 S HN 0.327 nan 8.310 nan 0.000 0.516 159 P HA 0.259 nan 4.420 nan 0.000 0.281 159 P C -1.069 176.308 177.300 0.129 0.000 1.252 159 P CA -0.320 62.841 63.100 0.102 0.000 0.778 159 P CB 0.850 32.593 31.700 0.070 0.000 0.895 160 V N 4.720 124.739 119.914 0.174 0.000 2.581 160 V HA 0.434 4.552 4.120 -0.002 0.000 0.303 160 V C 0.984 177.160 176.094 0.135 0.000 1.041 160 V CA -0.232 62.174 62.300 0.178 0.000 0.907 160 V CB 1.723 33.707 31.823 0.269 0.000 0.994 160 V HN 0.711 nan 8.190 nan 0.000 0.442 161 K N 1.981 122.428 120.400 0.080 0.000 2.646 161 K HA 0.449 4.768 4.320 -0.002 0.000 0.177 161 K C 0.714 177.319 176.600 0.009 0.000 1.222 161 K CA 0.368 56.683 56.287 0.046 0.000 1.138 161 K CB 0.411 32.938 32.500 0.046 0.000 0.955 161 K HN 0.529 nan 8.250 nan 0.000 0.524 162 A N 1.713 124.531 122.820 -0.003 0.000 1.824 162 A HA 0.151 4.469 4.320 -0.002 0.000 0.215 162 A C 1.551 179.104 177.584 -0.052 0.000 1.209 162 A CA 1.637 53.662 52.037 -0.021 0.000 0.614 162 A CB -0.735 18.252 19.000 -0.021 0.000 0.852 162 A HN 0.448 nan 8.150 nan 0.000 0.447 163 G N -0.707 108.032 108.800 -0.102 0.000 4.956 163 G HA2 0.474 4.433 3.960 -0.002 0.000 0.290 163 G HA3 0.474 4.433 3.960 -0.002 0.000 0.290 163 G C -0.785 173.984 174.900 -0.219 0.000 1.352 163 G CA -0.110 44.915 45.100 -0.125 0.000 0.983 163 G HN 0.249 nan 8.290 nan 0.000 0.581 164 V N 1.881 121.679 119.914 -0.193 0.000 2.322 164 V HA 0.251 4.370 4.120 -0.002 0.000 0.258 164 V C -0.281 175.683 176.094 -0.217 0.000 1.074 164 V CA -0.422 61.740 62.300 -0.230 0.000 0.909 164 V CB 0.621 32.423 31.823 -0.035 0.000 1.090 164 V HN 0.361 nan 8.190 nan 0.000 0.486 165 E N 2.697 122.635 120.200 -0.438 0.000 2.191 165 E HA 0.584 4.933 4.350 -0.002 0.000 0.278 165 E C -0.267 176.053 176.600 -0.468 0.000 0.972 165 E CA -0.195 55.880 56.400 -0.542 0.000 0.804 165 E CB 2.267 31.381 29.700 -0.976 0.000 1.110 165 E HN 0.553 nan 8.360 nan 0.000 0.394 166 T N 0.908 115.337 114.554 -0.208 0.000 2.907 166 T HA 0.461 4.810 4.350 -0.002 0.000 0.292 166 T C -0.397 174.310 174.700 0.012 0.000 1.043 166 T CA -0.853 61.222 62.100 -0.042 0.000 1.003 166 T CB 1.608 70.497 68.868 0.034 0.000 1.084 166 T HN 0.476 nan 8.240 nan 0.000 0.483 167 T N -0.470 114.141 114.554 0.094 0.000 2.779 167 T HA 0.467 4.816 4.350 -0.002 0.000 0.280 167 T C 0.147 174.926 174.700 0.132 0.000 0.987 167 T CA -0.772 61.399 62.100 0.118 0.000 0.966 167 T CB 0.587 69.547 68.868 0.154 0.000 0.933 167 T HN 0.471 nan 8.240 nan 0.000 0.442 168 T N 6.323 120.948 114.554 0.118 0.000 2.849 168 T HA 0.118 4.467 4.350 -0.002 0.000 0.289 168 T C -2.125 172.685 174.700 0.184 0.000 1.010 168 T CA -0.157 62.028 62.100 0.142 0.000 1.161 168 T CB -0.396 68.542 68.868 0.118 0.000 0.989 168 T HN 0.523 nan 8.240 nan 0.000 0.523 169 P HA 0.209 nan 4.420 nan 0.000 0.268 169 P C -0.658 176.810 177.300 0.280 0.000 1.205 169 P CA -0.279 63.025 63.100 0.339 0.000 0.771 169 P CB 0.530 32.574 31.700 0.574 0.000 0.858 170 S N 1.299 117.039 115.700 0.068 0.000 2.536 170 S HA 0.501 4.970 4.470 -0.002 0.000 0.287 170 S C -0.562 173.770 174.600 -0.446 0.000 1.101 170 S CA -1.156 56.947 58.200 -0.161 0.000 0.950 170 S CB 1.402 64.554 63.200 -0.081 0.000 1.056 170 S HN 0.163 nan 8.310 nan 0.000 0.481 171 K N 1.549 121.489 120.400 -0.766 0.000 2.440 171 K HA 0.211 4.530 4.320 -0.002 0.000 0.270 171 K C 0.353 176.754 176.600 -0.331 0.000 0.980 171 K CA -0.173 55.700 56.287 -0.689 0.000 0.953 171 K CB 0.203 32.357 32.500 -0.578 0.000 0.925 171 K HN 0.553 nan 8.250 nan 0.000 0.497 172 Q N -0.046 119.606 119.800 -0.246 0.000 3.353 172 Q HA 0.137 4.476 4.340 -0.002 0.000 0.302 172 Q C 1.527 177.447 176.000 -0.134 0.000 0.991 172 Q CA -0.202 55.505 55.803 -0.160 0.000 0.827 172 Q CB 0.653 29.314 28.738 -0.128 0.000 1.694 172 Q HN 0.734 nan 8.270 nan 0.000 0.458 173 S N 0.575 116.213 115.700 -0.103 0.000 2.370 173 S HA -0.211 4.258 4.470 -0.002 0.000 0.226 173 S C 1.122 175.667 174.600 -0.091 0.000 1.033 173 S CA 2.115 60.259 58.200 -0.093 0.000 1.011 173 S CB -0.606 62.552 63.200 -0.070 0.000 0.852 173 S HN 0.690 nan 8.310 nan 0.000 0.457 174 N N 1.606 120.257 118.700 -0.082 0.000 2.461 174 N HA 0.075 4.814 4.740 -0.002 0.000 0.188 174 N C 0.173 175.627 175.510 -0.092 0.000 1.134 174 N CA 0.557 53.563 53.050 -0.073 0.000 0.878 174 N CB -1.151 37.304 38.487 -0.054 0.000 0.972 174 N HN 0.707 nan 8.380 nan 0.000 0.456 175 N N -1.661 116.969 118.700 -0.117 0.000 2.800 175 N HA -0.199 4.540 4.740 -0.002 0.000 0.250 175 N C -0.879 174.547 175.510 -0.139 0.000 1.078 175 N CA 0.665 53.631 53.050 -0.141 0.000 0.804 175 N CB -0.581 37.834 38.487 -0.120 0.000 1.135 175 N HN 0.474 nan 8.380 nan 0.000 0.565 176 K N -0.164 120.175 120.400 -0.101 0.000 2.267 176 K HA 0.467 4.786 4.320 -0.002 0.000 0.236 176 K C -0.112 176.470 176.600 -0.030 0.000 1.030 176 K CA -0.417 55.889 56.287 0.031 0.000 0.930 176 K CB 0.729 33.227 32.500 -0.004 0.000 1.182 176 K HN 0.025 nan 8.250 nan 0.000 0.474 177 Y N -0.543 119.515 120.300 -0.403 0.000 2.496 177 Y HA 0.568 5.117 4.550 -0.002 0.000 0.325 177 Y C -0.045 175.352 175.900 -0.838 0.000 1.271 177 Y CA -1.117 56.634 58.100 -0.581 0.000 1.368 177 Y CB 1.583 39.704 38.460 -0.565 0.000 1.415 177 Y HN 0.533 nan 8.280 nan 0.000 0.527 178 A N 0.232 122.832 122.820 -0.367 0.000 2.530 178 A HA 0.722 5.040 4.320 -0.002 0.000 0.297 178 A C -1.585 176.089 177.584 0.149 0.000 1.059 178 A CA -0.162 51.807 52.037 -0.114 0.000 0.782 178 A CB 0.450 19.414 19.000 -0.060 0.000 1.301 178 A HN 0.868 nan 8.150 nan 0.000 0.394 179 A N 0.770 123.799 122.820 0.349 0.000 2.437 179 A HA 1.001 5.320 4.320 -0.002 0.000 0.292 179 A C -0.169 177.557 177.584 0.237 0.000 1.173 179 A CA -0.233 51.979 52.037 0.292 0.000 0.785 179 A CB 1.661 20.865 19.000 0.341 0.000 1.351 179 A HN 2.077 nan 8.150 nan 0.000 0.431 180 S N -0.220 115.606 115.700 0.209 0.000 2.689 180 S HA 0.556 5.025 4.470 -0.002 0.000 0.274 180 S C -1.087 173.665 174.600 0.252 0.000 1.176 180 S CA -0.290 58.045 58.200 0.225 0.000 1.014 180 S CB 0.955 64.287 63.200 0.219 0.000 1.071 180 S HN 0.816 nan 8.310 nan 0.000 0.478 181 S N 4.204 120.070 115.700 0.277 0.000 2.457 181 S HA 0.555 5.023 4.470 -0.002 0.000 0.289 181 S C -1.107 173.798 174.600 0.509 0.000 1.163 181 S CA -0.458 57.945 58.200 0.337 0.000 1.078 181 S CB 0.271 63.739 63.200 0.446 0.000 0.987 181 S HN 0.660 nan 8.310 nan 0.000 0.482 182 Y N 1.740 122.159 120.300 0.199 0.000 2.326 182 Y HA 0.690 5.239 4.550 -0.002 0.000 0.331 182 Y C -0.910 174.779 175.900 -0.350 0.000 0.962 182 Y CA -1.566 56.529 58.100 -0.008 0.000 1.167 182 Y CB 0.419 38.868 38.460 -0.018 0.000 1.148 182 Y HN 0.382 nan 8.280 nan 0.000 0.463 183 L N 4.429 125.193 121.223 -0.766 0.000 2.282 183 L HA 0.444 4.783 4.340 -0.002 0.000 0.287 183 L C -0.277 176.296 176.870 -0.494 0.000 1.075 183 L CA 0.064 54.309 54.840 -0.991 0.000 0.839 183 L CB 0.248 41.148 42.059 -1.931 0.000 1.219 183 L HN 0.767 nan 8.230 nan 0.000 0.434 184 S N 5.945 121.507 115.700 -0.231 0.000 2.519 184 S HA 0.192 4.661 4.470 -0.002 0.000 0.310 184 S C -0.018 174.477 174.600 -0.175 0.000 1.201 184 S CA -0.133 57.993 58.200 -0.124 0.000 1.179 184 S CB -0.349 62.830 63.200 -0.035 0.000 1.104 184 S HN 0.498 nan 8.310 nan 0.000 0.527 185 L N 3.817 124.923 121.223 -0.195 0.000 2.332 185 L HA 0.638 4.977 4.340 -0.002 0.000 0.269 185 L C 0.656 177.479 176.870 -0.078 0.000 1.016 185 L CA -0.134 54.609 54.840 -0.161 0.000 0.809 185 L CB 1.817 43.733 42.059 -0.238 0.000 1.280 185 L HN 0.629 nan 8.230 nan 0.000 0.447 186 T N -0.795 113.748 114.554 -0.018 0.000 2.945 186 T HA 0.521 4.870 4.350 -0.002 0.000 0.286 186 T C -2.180 172.568 174.700 0.079 0.000 1.025 186 T CA -1.854 60.258 62.100 0.020 0.000 1.039 186 T CB 1.606 70.493 68.868 0.031 0.000 1.068 186 T HN 0.396 nan 8.240 nan 0.000 0.497 187 P HA -0.176 nan 4.420 nan 0.000 0.215 187 P C 1.492 178.904 177.300 0.185 0.000 1.163 187 P CA 1.352 64.533 63.100 0.136 0.000 0.894 187 P CB 0.106 31.862 31.700 0.094 0.000 0.791 188 E N -0.246 120.037 120.200 0.138 0.000 2.013 188 E HA -0.266 4.083 4.350 -0.002 0.000 0.202 188 E C 2.151 178.871 176.600 0.201 0.000 1.018 188 E CA 1.641 58.127 56.400 0.144 0.000 0.834 188 E CB -1.263 28.504 29.700 0.111 0.000 0.770 188 E HN 0.023 nan 8.360 nan 0.000 0.459 189 Q N -1.000 118.908 119.800 0.179 0.000 2.274 189 Q HA -0.241 4.098 4.340 -0.002 0.000 0.217 189 Q C 1.971 178.156 176.000 0.308 0.000 1.008 189 Q CA 2.127 58.028 55.803 0.162 0.000 0.925 189 Q CB -0.650 28.144 28.738 0.094 0.000 0.957 189 Q HN 0.531 nan 8.270 nan 0.000 0.416 190 W N 0.386 121.787 121.300 0.168 0.000 2.580 190 W HA 0.047 4.707 4.660 -0.001 0.000 0.287 190 W C 2.088 178.737 176.519 0.216 0.000 1.175 190 W CA 0.733 58.233 57.345 0.258 0.000 1.409 190 W CB -0.021 29.513 29.460 0.125 0.000 1.101 190 W HN -0.014 nan 8.180 nan 0.000 0.558 191 K N 0.407 120.936 120.400 0.214 0.000 2.034 191 K HA -0.252 4.067 4.320 -0.002 0.000 0.214 191 K C 2.256 178.831 176.600 -0.042 0.000 1.051 191 K CA 2.553 58.860 56.287 0.034 0.000 0.931 191 K CB -0.721 31.844 32.500 0.110 0.000 0.715 191 K HN 0.233 nan 8.250 nan 0.000 0.446 192 S N 0.691 116.429 115.700 0.065 0.000 2.374 192 S HA -0.151 4.318 4.470 -0.002 0.000 0.207 192 S C 0.480 175.070 174.600 -0.017 0.000 1.042 192 S CA 0.375 58.596 58.200 0.035 0.000 1.034 192 S CB -1.035 62.220 63.200 0.093 0.000 1.018 192 S HN 0.288 nan 8.310 nan 0.000 0.419 193 H N 2.942 121.936 119.070 -0.127 0.000 3.199 193 H HA 0.033 4.588 4.556 -0.001 0.000 0.267 193 H C 1.004 176.173 175.328 -0.265 0.000 0.848 193 H CA 0.641 56.551 56.048 -0.229 0.000 1.426 193 H CB 0.108 29.627 29.762 -0.404 0.000 1.350 193 H HN 0.315 nan 8.280 nan 0.000 0.527 194 R N 1.745 122.155 120.500 -0.149 0.000 2.328 194 R HA 0.120 4.459 4.340 -0.002 0.000 0.206 194 R C 0.278 176.509 176.300 -0.116 0.000 0.990 194 R CA 0.114 56.125 56.100 -0.148 0.000 1.085 194 R CB -0.059 30.170 30.300 -0.118 0.000 0.998 194 R HN 0.441 nan 8.270 nan 0.000 0.484 195 S N -1.105 114.527 115.700 -0.113 0.000 2.636 195 S HA 0.629 5.098 4.470 -0.002 0.000 0.266 195 S C -2.141 172.438 174.600 -0.035 0.000 1.147 195 S CA -0.653 57.530 58.200 -0.028 0.000 0.815 195 S CB 0.980 64.166 63.200 -0.023 0.000 1.119 195 S HN 0.116 nan 8.310 nan 0.000 0.470 196 Y N -0.212 120.186 120.300 0.163 0.000 2.638 196 Y HA 0.579 5.129 4.550 -0.001 0.000 0.334 196 Y C -0.164 175.835 175.900 0.164 0.000 1.182 196 Y CA -0.422 57.813 58.100 0.226 0.000 1.102 196 Y CB 1.735 40.411 38.460 0.360 0.000 1.343 196 Y HN 0.766 nan 8.280 nan 0.000 0.463 197 S N -0.066 115.847 115.700 0.356 0.000 2.819 197 S HA 0.747 5.216 4.470 -0.002 0.000 0.299 197 S C -1.871 172.640 174.600 -0.149 0.000 1.192 197 S CA -0.638 57.616 58.200 0.089 0.000 0.847 197 S CB 2.101 65.328 63.200 0.045 0.000 1.224 197 S HN 0.745 nan 8.310 nan 0.000 0.537 198 c N 1.826 120.254 118.600 -0.287 0.000 2.832 198 c HA 0.529 5.098 4.570 -0.002 0.000 0.383 198 c C -1.643 172.266 174.090 -0.303 0.000 1.046 198 c CA -0.265 55.742 56.329 -0.536 0.000 1.242 198 c CB 0.483 42.478 42.510 -0.858 0.000 1.693 198 c HN 0.872 nan 8.230 nan 0.000 0.497 199 Q N 3.455 123.109 119.800 -0.242 0.000 2.257 199 Q HA 0.602 4.941 4.340 -0.002 0.000 0.255 199 Q C -0.831 175.080 176.000 -0.148 0.000 0.920 199 Q CA -0.434 55.281 55.803 -0.147 0.000 0.927 199 Q CB 2.199 30.884 28.738 -0.087 0.000 1.229 199 Q HN 0.636 nan 8.270 nan 0.000 0.433 200 V N 2.847 122.686 119.914 -0.125 0.000 2.289 200 V HA 0.156 4.274 4.120 -0.002 0.000 0.272 200 V C -0.344 175.691 176.094 -0.098 0.000 1.026 200 V CA -0.603 61.620 62.300 -0.129 0.000 0.807 200 V CB 1.345 33.080 31.823 -0.148 0.000 1.044 200 V HN 0.771 nan 8.190 nan 0.000 0.443 201 T N 3.225 117.727 114.554 -0.088 0.000 3.176 201 T HA 0.109 4.458 4.350 -0.002 0.000 0.301 201 T C 0.202 174.861 174.700 -0.068 0.000 1.115 201 T CA 0.077 62.136 62.100 -0.069 0.000 1.027 201 T CB -0.613 68.217 68.868 -0.064 0.000 1.063 201 T HN 0.661 nan 8.240 nan 0.000 0.669 202 H N 3.568 122.536 119.070 -0.170 0.000 2.820 202 H HA 0.229 4.784 4.556 -0.002 0.000 0.248 202 H C -0.059 175.196 175.328 -0.123 0.000 1.714 202 H CA -0.492 55.438 56.048 -0.196 0.000 1.334 202 H CB -0.757 28.868 29.762 -0.229 0.000 1.693 202 H HN 0.699 nan 8.280 nan 0.000 0.548 203 E N 2.414 122.437 120.200 -0.295 0.000 3.726 203 E HA -0.201 4.147 4.350 -0.002 0.000 0.165 203 E C 1.080 177.577 176.600 -0.171 0.000 1.525 203 E CA 0.425 56.660 56.400 -0.274 0.000 0.867 203 E CB -1.267 28.182 29.700 -0.418 0.000 1.077 203 E HN 1.047 nan 8.360 nan 0.000 0.378 204 G N 1.564 110.296 108.800 -0.112 0.000 3.718 204 G HA2 -0.463 3.495 3.960 -0.002 0.000 0.224 204 G HA3 -0.463 3.495 3.960 -0.002 0.000 0.224 204 G C 0.483 175.346 174.900 -0.062 0.000 1.328 204 G CA 0.502 45.556 45.100 -0.077 0.000 0.974 204 G HN 0.776 nan 8.290 nan 0.000 0.579 205 S N 2.646 118.307 115.700 -0.064 0.000 2.507 205 S HA 0.466 4.935 4.470 -0.002 0.000 0.299 205 S C 0.523 175.107 174.600 -0.027 0.000 1.214 205 S CA 0.718 58.897 58.200 -0.035 0.000 1.137 205 S CB 0.922 64.112 63.200 -0.017 0.000 1.009 205 S HN 0.667 nan 8.310 nan 0.000 0.512 206 T N 3.209 117.746 114.554 -0.029 0.000 2.902 206 T HA 0.633 4.981 4.350 -0.002 0.000 0.280 206 T C 0.081 174.763 174.700 -0.031 0.000 0.992 206 T CA -0.538 61.541 62.100 -0.034 0.000 1.015 206 T CB 0.947 69.793 68.868 -0.036 0.000 1.044 206 T HN 0.370 nan 8.240 nan 0.000 0.520 207 V N 0.761 120.648 119.914 -0.044 0.000 3.120 207 V HA 0.631 4.750 4.120 -0.002 0.000 0.303 207 V C -0.559 175.495 176.094 -0.066 0.000 1.238 207 V CA -0.903 61.370 62.300 -0.045 0.000 1.008 207 V CB 2.356 34.154 31.823 -0.042 0.000 1.064 207 V HN 0.933 nan 8.190 nan 0.000 0.434 208 E N 1.361 121.523 120.200 -0.064 0.000 2.458 208 E HA 0.659 5.008 4.350 -0.002 0.000 0.278 208 E C -1.919 174.635 176.600 -0.078 0.000 1.004 208 E CA -0.882 55.468 56.400 -0.083 0.000 0.823 208 E CB 2.437 32.097 29.700 -0.066 0.000 1.396 208 E HN 0.537 nan 8.360 nan 0.000 0.463 209 K N 1.064 121.408 120.400 -0.093 0.000 2.525 209 K HA 0.339 4.658 4.320 -0.002 0.000 0.254 209 K C -1.241 175.331 176.600 -0.046 0.000 0.934 209 K CA -0.659 55.581 56.287 -0.077 0.000 0.802 209 K CB 1.853 34.287 32.500 -0.110 0.000 1.295 209 K HN 0.713 nan 8.250 nan 0.000 0.433 210 T N -1.471 113.080 114.554 -0.005 0.000 2.807 210 T HA 0.756 5.105 4.350 -0.002 0.000 0.279 210 T C -0.231 174.522 174.700 0.089 0.000 0.993 210 T CA -0.647 61.482 62.100 0.049 0.000 0.970 210 T CB 1.201 70.094 68.868 0.042 0.000 0.950 210 T HN 0.142 nan 8.240 nan 0.000 0.441 211 V N 1.357 121.379 119.914 0.180 0.000 3.078 211 V HA 1.010 5.129 4.120 -0.002 0.000 0.311 211 V C -0.303 176.011 176.094 0.367 0.000 1.138 211 V CA -0.673 61.782 62.300 0.259 0.000 1.007 211 V CB 1.831 33.826 31.823 0.287 0.000 1.045 211 V HN 1.517 nan 8.190 nan 0.000 0.432 212 A N 3.312 126.355 122.820 0.372 0.000 2.569 212 A HA 0.760 5.079 4.320 -0.002 0.000 0.292 212 A C -3.255 174.324 177.584 -0.009 0.000 1.032 212 A CA -1.153 50.985 52.037 0.169 0.000 0.669 212 A CB 1.311 20.323 19.000 0.021 0.000 1.290 212 A HN 0.575 nan 8.150 nan 0.000 0.422 213 P HA 0.096 nan 4.420 nan 0.000 0.242 213 P C 0.107 177.326 177.300 -0.136 0.000 1.116 213 P CA 1.457 64.126 63.100 -0.717 0.000 0.954 213 P CB 0.204 31.389 31.700 -0.859 0.000 0.908 214 T N 1.841 116.448 114.554 0.089 0.000 3.948 214 T HA 0.061 4.410 4.350 -0.002 0.000 0.303 214 T C -0.029 174.744 174.700 0.122 0.000 0.942 214 T CA -0.442 61.707 62.100 0.082 0.000 1.028 214 T CB -0.365 68.547 68.868 0.073 0.000 1.154 214 T HN 0.266 nan 8.240 nan 0.000 0.471 215 E N -0.008 120.287 120.200 0.157 0.000 2.409 215 E HA 0.181 4.529 4.350 -0.002 0.000 0.257 215 E C 1.077 177.730 176.600 0.089 0.000 1.150 215 E CA -0.222 56.262 56.400 0.139 0.000 0.942 215 E CB 0.935 30.732 29.700 0.161 0.000 0.979 215 E HN 0.406 nan 8.360 nan 0.000 0.447 216 C N 1.922 121.267 119.300 0.075 0.000 4.666 216 C HA 0.089 4.548 4.460 -0.002 0.000 0.295 216 C C 1.102 176.122 174.990 0.050 0.000 1.271 216 C CA 0.471 59.522 59.018 0.054 0.000 1.825 216 C CB -0.532 27.237 27.740 0.048 0.000 2.116 216 C HN 0.719 nan 8.230 nan 0.000 0.453 217 S N 0.000 115.728 115.700 0.047 0.000 2.498 217 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 217 S CA 0.000 58.225 58.200 0.042 0.000 1.107 217 S CB 0.000 63.220 63.200 0.034 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517