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 1q1j_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKPGGSLRL TcVASGFTFS DVWLNWVRQA PGKGLEWVGR DATA SEQUENCE ITDGGTTDYA ASVKGRFTIS RDDSKNTLYL QLKTEDTAVY ScTTDGFIMM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPCSRS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYTcNV NHKPSNTKVD KRVXXEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.657 176.600 0.096 0.000 1.382 1 E CA 0.000 56.435 56.400 0.058 0.000 0.976 1 E CB 0.000 29.727 29.700 0.044 0.000 0.812 2 V N 2.182 122.163 119.914 0.113 0.000 2.532 2 V HA 0.545 4.663 4.120 -0.004 0.000 0.295 2 V C 0.057 176.246 176.094 0.158 0.000 1.041 2 V CA -0.007 62.408 62.300 0.192 0.000 0.926 2 V CB 1.424 33.342 31.823 0.158 0.000 0.992 2 V HN 0.616 nan 8.190 nan 0.000 0.457 3 Q N 4.156 124.083 119.800 0.211 0.000 2.633 3 Q HA 0.736 5.074 4.340 -0.004 0.000 0.289 3 Q C -2.256 173.850 176.000 0.177 0.000 0.940 3 Q CA -1.015 54.881 55.803 0.155 0.000 0.785 3 Q CB 2.393 31.189 28.738 0.096 0.000 1.467 3 Q HN 0.536 nan 8.270 nan 0.000 0.401 4 L N 1.427 122.727 121.223 0.129 0.000 2.406 4 L HA 0.641 4.978 4.340 -0.004 0.000 0.272 4 L C -1.225 175.684 176.870 0.065 0.000 0.980 4 L CA -1.041 53.859 54.840 0.099 0.000 0.831 4 L CB 2.391 44.503 42.059 0.088 0.000 1.253 4 L HN 0.500 nan 8.230 nan 0.000 0.406 5 V N 3.306 123.242 119.914 0.038 0.000 2.350 5 V HA 0.354 4.471 4.120 -0.004 0.000 0.285 5 V C -0.060 176.061 176.094 0.045 0.000 1.014 5 V CA -0.666 61.659 62.300 0.042 0.000 0.831 5 V CB 1.523 33.363 31.823 0.028 0.000 1.000 5 V HN 0.731 nan 8.190 nan 0.000 0.433 6 E N 4.071 124.321 120.200 0.083 0.000 2.232 6 E HA 0.842 5.190 4.350 -0.004 0.000 0.265 6 E C -0.467 176.208 176.600 0.126 0.000 1.001 6 E CA -0.598 55.883 56.400 0.134 0.000 0.870 6 E CB 2.321 32.160 29.700 0.231 0.000 1.175 6 E HN 0.624 nan 8.360 nan 0.000 0.407 7 S N -2.087 113.694 115.700 0.135 0.000 2.636 7 S HA 0.648 5.116 4.470 -0.004 0.000 0.268 7 S C 0.476 175.125 174.600 0.082 0.000 1.159 7 S CA -0.334 57.922 58.200 0.095 0.000 0.815 7 S CB 1.071 64.310 63.200 0.065 0.000 1.130 7 S HN 1.260 nan 8.310 nan 0.000 0.471 8 G N -0.622 108.208 108.800 0.049 0.000 2.201 8 G HA2 0.104 4.062 3.960 -0.004 0.000 0.212 8 G HA3 0.104 4.062 3.960 -0.004 0.000 0.212 8 G C 0.673 175.568 174.900 -0.009 0.000 0.994 8 G CA 0.146 45.256 45.100 0.016 0.000 0.644 8 G HN 1.607 nan 8.290 nan 0.000 0.508 9 G N -0.208 108.603 108.800 0.018 0.000 2.636 9 G HA2 0.726 4.684 3.960 -0.004 0.000 0.246 9 G HA3 0.726 4.684 3.960 -0.004 0.000 0.246 9 G C 0.601 175.515 174.900 0.023 0.000 1.216 9 G CA 0.935 46.044 45.100 0.015 0.000 0.854 9 G HN 1.667 nan 8.290 nan 0.000 0.572 10 G N -1.029 107.789 108.800 0.030 0.000 2.336 10 G HA2 0.467 4.424 3.960 -0.004 0.000 0.286 10 G HA3 0.467 4.424 3.960 -0.004 0.000 0.286 10 G C -1.774 173.167 174.900 0.069 0.000 1.269 10 G CA -0.621 44.508 45.100 0.049 0.000 0.873 10 G HN 1.104 nan 8.290 nan 0.000 0.494 11 L N 0.582 121.859 121.223 0.089 0.000 2.289 11 L HA 0.808 5.146 4.340 -0.004 0.000 0.285 11 L C -0.386 176.514 176.870 0.050 0.000 1.049 11 L CA -0.503 54.403 54.840 0.110 0.000 0.804 11 L CB 1.469 43.640 42.059 0.186 0.000 1.195 11 L HN 0.527 nan 8.230 nan 0.000 0.428 12 V N 4.299 124.230 119.914 0.029 0.000 2.841 12 V HA 0.508 4.625 4.120 -0.004 0.000 0.310 12 V C -0.294 175.796 176.094 -0.008 0.000 1.090 12 V CA -1.196 61.102 62.300 -0.003 0.000 0.930 12 V CB 1.879 33.684 31.823 -0.030 0.000 1.014 12 V HN 0.594 nan 8.190 nan 0.000 0.425 13 K N 2.556 122.946 120.400 -0.017 0.000 2.258 13 K HA 0.362 4.680 4.320 -0.004 0.000 0.264 13 K C -2.567 174.021 176.600 -0.020 0.000 1.007 13 K CA -1.693 54.580 56.287 -0.023 0.000 0.941 13 K CB 0.665 33.151 32.500 -0.024 0.000 0.966 13 K HN 0.352 nan 8.250 nan 0.000 0.480 14 P HA 0.003 nan 4.420 nan 0.000 0.268 14 P C 0.632 177.924 177.300 -0.012 0.000 1.204 14 P CA 0.795 63.889 63.100 -0.010 0.000 0.768 14 P CB 0.482 32.175 31.700 -0.011 0.000 0.842 15 G N 1.827 110.622 108.800 -0.009 0.000 2.258 15 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.233 15 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.233 15 G C 0.718 175.602 174.900 -0.025 0.000 1.006 15 G CA -0.111 44.981 45.100 -0.014 0.000 0.620 15 G HN 0.865 nan 8.290 nan 0.000 0.511 16 G N -0.054 108.727 108.800 -0.032 0.000 2.583 16 G HA2 0.537 4.495 3.960 -0.004 0.000 0.275 16 G HA3 0.537 4.495 3.960 -0.004 0.000 0.275 16 G C 0.173 175.032 174.900 -0.069 0.000 1.342 16 G CA 0.937 46.009 45.100 -0.045 0.000 1.030 16 G HN 1.066 nan 8.290 nan 0.000 0.520 17 S N -1.610 114.039 115.700 -0.085 0.000 2.638 17 S HA 0.729 5.197 4.470 -0.004 0.000 0.302 17 S C -1.223 173.291 174.600 -0.144 0.000 1.096 17 S CA -0.410 57.715 58.200 -0.125 0.000 0.953 17 S CB 1.872 65.004 63.200 -0.113 0.000 1.107 17 S HN 0.589 nan 8.310 nan 0.000 0.503 18 L N 1.526 122.626 121.223 -0.205 0.000 2.545 18 L HA 0.591 4.929 4.340 -0.004 0.000 0.258 18 L C -1.284 175.431 176.870 -0.257 0.000 0.942 18 L CA -0.282 54.431 54.840 -0.211 0.000 0.855 18 L CB 2.040 43.954 42.059 -0.242 0.000 1.374 18 L HN 0.732 nan 8.230 nan 0.000 0.411 19 R N 4.042 124.428 120.500 -0.191 0.000 2.409 19 R HA 0.768 5.106 4.340 -0.004 0.000 0.313 19 R C -1.698 174.530 176.300 -0.120 0.000 0.953 19 R CA -0.468 55.532 56.100 -0.167 0.000 0.849 19 R CB 0.917 31.158 30.300 -0.099 0.000 1.171 19 R HN 0.697 nan 8.270 nan 0.000 0.458 20 L N 3.349 124.458 121.223 -0.190 0.000 2.343 20 L HA 0.587 4.925 4.340 -0.004 0.000 0.275 20 L C 0.210 177.144 176.870 0.106 0.000 1.056 20 L CA -0.830 53.947 54.840 -0.105 0.000 0.804 20 L CB 1.885 43.749 42.059 -0.324 0.000 1.203 20 L HN 0.731 nan 8.230 nan 0.000 0.440 21 T N -1.306 113.366 114.554 0.196 0.000 2.893 21 T HA 0.534 4.881 4.350 -0.004 0.000 0.291 21 T C -0.890 173.922 174.700 0.185 0.000 1.028 21 T CA -0.773 61.424 62.100 0.161 0.000 0.995 21 T CB 1.836 70.750 68.868 0.077 0.000 1.051 21 T HN 0.698 nan 8.240 nan 0.000 0.470 22 c N 3.053 121.692 118.600 0.064 0.000 2.481 22 c HA 0.769 5.336 4.570 -0.004 0.000 0.324 22 c C -0.857 173.161 174.090 -0.120 0.000 1.170 22 c CA -0.244 56.086 56.329 0.000 0.000 1.361 22 c CB 0.069 42.516 42.510 -0.104 0.000 1.977 22 c HN 0.925 nan 8.230 nan 0.000 0.459 23 V N 5.785 125.635 119.914 -0.105 0.000 2.435 23 V HA 0.816 4.934 4.120 -0.004 0.000 0.290 23 V C 0.682 176.697 176.094 -0.132 0.000 1.030 23 V CA -0.023 62.172 62.300 -0.175 0.000 0.881 23 V CB 1.430 33.172 31.823 -0.136 0.000 0.983 23 V HN 1.156 nan 8.190 nan 0.000 0.445 24 A N 3.865 126.548 122.820 -0.228 0.000 2.330 24 A HA 1.009 5.327 4.320 -0.004 0.000 0.329 24 A C -0.110 177.333 177.584 -0.234 0.000 1.135 24 A CA -0.300 51.657 52.037 -0.132 0.000 0.817 24 A CB 1.663 20.644 19.000 -0.032 0.000 1.269 24 A HN 1.264 nan 8.150 nan 0.000 0.469 25 S N -1.140 114.464 115.700 -0.160 0.000 2.543 25 S HA 0.653 5.121 4.470 -0.004 0.000 0.274 25 S C 0.159 174.744 174.600 -0.024 0.000 1.149 25 S CA 0.189 58.297 58.200 -0.155 0.000 0.866 25 S CB 1.016 64.177 63.200 -0.064 0.000 1.111 25 S HN 2.679 nan 8.310 nan 0.000 0.457 26 G N 0.520 109.300 108.800 -0.033 0.000 2.179 26 G HA2 0.028 3.985 3.960 -0.004 0.000 0.220 26 G HA3 0.028 3.985 3.960 -0.004 0.000 0.220 26 G C -0.259 174.802 174.900 0.267 0.000 0.990 26 G CA 0.401 45.581 45.100 0.133 0.000 0.646 26 G HN 2.049 nan 8.290 nan 0.000 0.517 27 F N -2.265 117.713 119.950 0.048 0.000 2.773 27 F HA 0.688 5.213 4.527 -0.003 0.000 0.314 27 F C -0.137 175.715 175.800 0.087 0.000 1.160 27 F CA -0.916 57.115 58.000 0.053 0.000 0.920 27 F CB 0.353 39.378 39.000 0.043 0.000 1.323 27 F HN 0.023 nan 8.300 nan 0.000 0.457 28 T N 2.902 117.589 114.554 0.220 0.000 2.978 28 T HA 0.086 4.434 4.350 -0.004 0.000 0.278 28 T C 0.743 175.565 174.700 0.204 0.000 0.945 28 T CA 0.007 62.190 62.100 0.138 0.000 1.070 28 T CB -0.516 68.437 68.868 0.143 0.000 0.948 28 T HN 0.585 nan 8.240 nan 0.000 0.617 29 F N 3.731 123.593 119.950 -0.145 0.000 2.087 29 F HA -0.260 4.265 4.527 -0.003 0.000 0.299 29 F C 2.552 178.408 175.800 0.092 0.000 1.100 29 F CA 2.260 60.215 58.000 -0.075 0.000 1.226 29 F CB -0.541 38.337 39.000 -0.204 0.000 0.983 29 F HN 0.579 nan 8.300 nan 0.000 0.479 30 S N -0.779 114.984 115.700 0.105 0.000 2.440 30 S HA -0.226 4.242 4.470 -0.004 0.000 0.240 30 S C 1.566 176.169 174.600 0.004 0.000 1.014 30 S CA 1.575 59.786 58.200 0.019 0.000 0.980 30 S CB -0.719 62.542 63.200 0.101 0.000 0.775 30 S HN 0.530 nan 8.310 nan 0.000 0.499 31 D N 1.363 121.799 120.400 0.061 0.000 2.348 31 D HA 0.142 4.779 4.640 -0.004 0.000 0.211 31 D C 0.939 177.306 176.300 0.111 0.000 0.998 31 D CA 0.523 54.579 54.000 0.094 0.000 0.873 31 D CB 0.479 41.346 40.800 0.113 0.000 0.925 31 D HN 0.570 nan 8.370 nan 0.000 0.524 32 V N -2.406 117.556 119.914 0.080 0.000 2.834 32 V HA 0.519 4.637 4.120 -0.004 0.000 0.313 32 V C -0.556 175.653 176.094 0.191 0.000 1.060 32 V CA -1.029 61.335 62.300 0.107 0.000 0.989 32 V CB 1.597 33.459 31.823 0.066 0.000 1.041 32 V HN -0.166 nan 8.190 nan 0.000 0.459 33 W N 2.529 123.777 121.300 -0.087 0.000 2.316 33 W HA 0.770 5.428 4.660 -0.003 0.000 0.321 33 W C -0.284 176.173 176.519 -0.103 0.000 1.203 33 W CA -1.027 56.269 57.345 -0.081 0.000 1.214 33 W CB 0.714 30.151 29.460 -0.039 0.000 1.169 33 W HN 0.563 nan 8.180 nan 0.000 0.561 34 L N 4.005 125.271 121.223 0.072 0.000 2.342 34 L HA 0.514 4.852 4.340 -0.004 0.000 0.271 34 L C 0.017 176.880 176.870 -0.011 0.000 1.008 34 L CA -0.870 53.953 54.840 -0.027 0.000 0.818 34 L CB 1.429 43.433 42.059 -0.090 0.000 1.296 34 L HN 0.332 nan 8.230 nan 0.000 0.427 35 N N 0.796 119.440 118.700 -0.093 0.000 2.265 35 N HA 0.437 5.174 4.740 -0.004 0.000 0.300 35 N C -1.797 173.581 175.510 -0.219 0.000 1.148 35 N CA -0.518 52.516 53.050 -0.027 0.000 0.772 35 N CB 2.401 40.960 38.487 0.119 0.000 1.434 35 N HN 0.431 nan 8.380 nan 0.000 0.481 36 W N 1.098 122.340 121.300 -0.096 0.000 2.532 36 W HA 0.521 5.179 4.660 -0.004 0.000 0.321 36 W C 0.008 176.473 176.519 -0.090 0.000 1.037 36 W CA -0.604 56.724 57.345 -0.029 0.000 1.220 36 W CB 1.415 30.898 29.460 0.039 0.000 1.361 36 W HN 0.180 nan 8.180 nan 0.000 0.468 37 V N 1.594 121.640 119.914 0.221 0.000 3.074 37 V HA 0.856 4.974 4.120 -0.004 0.000 0.314 37 V C -0.692 175.444 176.094 0.071 0.000 1.117 37 V CA -1.522 60.856 62.300 0.130 0.000 1.014 37 V CB 2.006 33.910 31.823 0.136 0.000 1.057 37 V HN 0.669 nan 8.190 nan 0.000 0.438 38 R N 1.558 122.031 120.500 -0.044 0.000 2.668 38 R HA 0.741 5.078 4.340 -0.004 0.000 0.272 38 R C -1.408 174.837 176.300 -0.092 0.000 1.019 38 R CA -0.787 55.166 56.100 -0.246 0.000 0.894 38 R CB 2.175 32.026 30.300 -0.748 0.000 1.228 38 R HN 0.846 nan 8.270 nan 0.000 0.460 39 Q N 2.388 122.148 119.800 -0.066 0.000 2.337 39 Q HA 0.521 4.858 4.340 -0.004 0.000 0.260 39 Q C -1.346 174.661 176.000 0.011 0.000 0.982 39 Q CA -0.513 55.294 55.803 0.007 0.000 0.734 39 Q CB 2.122 30.893 28.738 0.056 0.000 1.272 39 Q HN 0.844 nan 8.270 nan 0.000 0.461 40 A N 4.589 127.417 122.820 0.014 0.000 2.332 40 A HA 0.579 4.897 4.320 -0.004 0.000 0.258 40 A C -2.316 175.296 177.584 0.047 0.000 1.087 40 A CA -1.226 50.833 52.037 0.037 0.000 0.802 40 A CB -0.107 18.914 19.000 0.036 0.000 1.042 40 A HN 0.621 nan 8.150 nan 0.000 0.489 41 P HA 0.241 nan 4.420 nan 0.000 0.261 41 P C 1.104 178.430 177.300 0.043 0.000 1.183 41 P CA 1.907 65.041 63.100 0.055 0.000 0.761 41 P CB 0.568 32.302 31.700 0.057 0.000 0.785 42 G N 2.930 111.756 108.800 0.044 0.000 2.708 42 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.229 42 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.229 42 G C 0.453 175.374 174.900 0.035 0.000 1.236 42 G CA 0.089 45.212 45.100 0.037 0.000 0.749 42 G HN 0.543 nan 8.290 nan 0.000 0.515 43 K N 1.122 121.542 120.400 0.034 0.000 2.143 43 K HA 0.474 4.792 4.320 -0.004 0.000 0.239 43 K C 1.054 177.678 176.600 0.040 0.000 1.048 43 K CA 0.133 56.441 56.287 0.034 0.000 0.867 43 K CB 0.084 32.604 32.500 0.033 0.000 1.088 43 K HN 0.463 nan 8.250 nan 0.000 0.510 44 G N 0.039 108.865 108.800 0.043 0.000 2.491 44 G HA2 0.353 4.311 3.960 -0.004 0.000 0.327 44 G HA3 0.353 4.311 3.960 -0.004 0.000 0.327 44 G C -0.568 174.372 174.900 0.067 0.000 1.189 44 G CA -0.874 44.258 45.100 0.053 0.000 0.956 44 G HN 0.407 nan 8.290 nan 0.000 0.491 45 L N 0.278 121.555 121.223 0.090 0.000 2.559 45 L HA 0.128 4.466 4.340 -0.004 0.000 0.282 45 L C 0.515 177.458 176.870 0.122 0.000 1.232 45 L CA 0.514 55.427 54.840 0.121 0.000 0.885 45 L CB 0.732 42.900 42.059 0.182 0.000 1.131 45 L HN 0.642 nan 8.230 nan 0.000 0.498 46 E N 4.357 124.627 120.200 0.117 0.000 2.224 46 E HA 0.121 4.468 4.350 -0.004 0.000 0.265 46 E C -1.456 175.263 176.600 0.198 0.000 0.878 46 E CA -0.857 55.626 56.400 0.139 0.000 0.759 46 E CB 1.131 30.878 29.700 0.080 0.000 1.164 46 E HN 0.497 nan 8.360 nan 0.000 0.414 47 W N 5.785 127.115 121.300 0.049 0.000 2.266 47 W HA 0.236 4.894 4.660 -0.002 0.000 0.317 47 W C -0.266 176.305 176.519 0.086 0.000 1.310 47 W CA -0.182 57.202 57.345 0.064 0.000 1.207 47 W CB 1.103 30.592 29.460 0.048 0.000 1.199 47 W HN 0.416 nan 8.180 nan 0.000 0.544 48 V N 5.681 125.324 119.914 -0.451 0.000 2.672 48 V HA 0.458 4.576 4.120 -0.004 0.000 0.242 48 V C 1.124 176.665 176.094 -0.923 0.000 1.059 48 V CA 1.119 63.167 62.300 -0.420 0.000 1.081 48 V CB -0.627 31.185 31.823 -0.019 0.000 0.752 48 V HN 0.877 nan 8.190 nan 0.000 0.472 49 G N 0.269 108.118 108.800 -1.584 0.000 2.315 49 G HA2 0.534 4.492 3.960 -0.004 0.000 0.294 49 G HA3 0.534 4.492 3.960 -0.004 0.000 0.294 49 G C -1.433 173.126 174.900 -0.568 0.000 1.300 49 G CA -0.435 43.817 45.100 -1.413 0.000 0.843 49 G HN 0.464 nan 8.290 nan 0.000 0.527 50 R N -1.325 119.093 120.500 -0.137 0.000 2.752 50 R HA 0.865 5.203 4.340 -0.004 0.000 0.271 50 R C -1.390 174.856 176.300 -0.090 0.000 1.026 50 R CA -0.973 55.160 56.100 0.054 0.000 0.901 50 R CB 1.771 32.245 30.300 0.290 0.000 1.243 50 R HN 0.961 nan 8.270 nan 0.000 0.463 51 I N -0.637 119.873 120.570 -0.100 0.000 3.343 51 I HA 0.302 4.470 4.170 -0.004 0.000 0.315 51 I C 0.347 176.259 176.117 -0.342 0.000 1.153 51 I CA -0.627 60.568 61.300 -0.175 0.000 0.952 51 I CB 2.468 40.444 38.000 -0.041 0.000 1.287 51 I HN 0.945 nan 8.210 nan 0.000 0.472 52 T N 0.296 114.889 114.554 0.065 0.000 9.343 52 T HA -0.289 4.058 4.350 -0.004 0.000 0.418 52 T C 0.626 175.378 174.700 0.086 0.000 1.444 52 T CA 2.283 64.426 62.100 0.072 0.000 2.458 52 T CB -0.922 67.996 68.868 0.082 0.000 2.977 52 T HN 0.687 nan 8.240 nan 0.000 1.232 53 D N 0.592 121.064 120.400 0.119 0.000 2.427 53 D HA 0.413 5.051 4.640 -0.004 0.000 0.224 53 D C 1.582 177.898 176.300 0.027 0.000 1.157 53 D CA 0.893 54.974 54.000 0.135 0.000 0.828 53 D CB 0.230 41.240 40.800 0.349 0.000 0.974 53 D HN 0.712 nan 8.370 nan 0.000 0.498 54 G N 0.442 109.245 108.800 0.005 0.000 2.213 54 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.226 54 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.226 54 G C 1.150 176.019 174.900 -0.050 0.000 0.992 54 G CA 0.075 45.162 45.100 -0.022 0.000 0.632 54 G HN 0.658 nan 8.290 nan 0.000 0.511 55 G N -0.279 108.469 108.800 -0.087 0.000 2.212 55 G HA2 0.020 3.978 3.960 -0.004 0.000 0.267 55 G HA3 0.020 3.978 3.960 -0.004 0.000 0.267 55 G C 0.814 175.646 174.900 -0.112 0.000 1.002 55 G CA 1.882 46.924 45.100 -0.096 0.000 0.729 55 G HN 2.317 nan 8.290 nan 0.000 0.517 56 T N -1.216 113.247 114.554 -0.151 0.000 2.828 56 T HA 0.614 4.962 4.350 -0.004 0.000 0.290 56 T C 0.507 175.089 174.700 -0.196 0.000 1.019 56 T CA 0.424 62.443 62.100 -0.135 0.000 1.031 56 T CB 1.817 70.615 68.868 -0.117 0.000 1.001 56 T HN 1.205 nan 8.240 nan 0.000 0.531 57 T N -1.036 113.413 114.554 -0.175 0.000 2.908 57 T HA 0.627 4.975 4.350 -0.004 0.000 0.290 57 T C -1.438 173.030 174.700 -0.386 0.000 1.034 57 T CA -1.003 60.913 62.100 -0.306 0.000 1.010 57 T CB 1.732 70.401 68.868 -0.331 0.000 1.068 57 T HN 0.606 nan 8.240 nan 0.000 0.481 58 D N 0.703 120.830 120.400 -0.455 0.000 2.575 58 D HA 0.500 5.137 4.640 -0.004 0.000 0.236 58 D C -1.278 174.755 176.300 -0.445 0.000 1.075 58 D CA -0.181 53.686 54.000 -0.222 0.000 0.860 58 D CB 1.852 42.752 40.800 0.167 0.000 1.475 58 D HN 0.577 nan 8.370 nan 0.000 0.474 59 Y N -0.044 120.342 120.300 0.143 0.000 2.477 59 Y HA 0.528 5.076 4.550 -0.003 0.000 0.347 59 Y C 0.408 176.372 175.900 0.107 0.000 0.981 59 Y CA -1.217 56.872 58.100 -0.019 0.000 1.033 59 Y CB 1.631 40.070 38.460 -0.035 0.000 1.245 59 Y HN 0.388 nan 8.280 nan 0.000 0.455 60 A N 1.243 124.163 122.820 0.166 0.000 2.445 60 A HA 0.478 4.796 4.320 -0.004 0.000 0.242 60 A C 1.358 179.015 177.584 0.122 0.000 1.075 60 A CA 0.293 52.480 52.037 0.251 0.000 0.777 60 A CB -0.014 19.080 19.000 0.157 0.000 1.013 60 A HN 1.129 nan 8.150 nan 0.000 0.493 61 A N 1.679 124.570 122.820 0.117 0.000 1.986 61 A HA -0.117 4.201 4.320 -0.004 0.000 0.220 61 A C 2.260 179.839 177.584 -0.009 0.000 1.171 61 A CA 2.361 54.431 52.037 0.056 0.000 0.640 61 A CB -0.983 18.049 19.000 0.054 0.000 0.811 61 A HN 1.705 nan 8.150 nan 0.000 0.451 62 S N -0.761 114.921 115.700 -0.029 0.000 2.555 62 S HA 0.048 4.515 4.470 -0.004 0.000 0.230 62 S C 1.158 175.629 174.600 -0.215 0.000 0.978 62 S CA 1.095 59.242 58.200 -0.089 0.000 0.934 62 S CB -0.351 62.809 63.200 -0.067 0.000 0.766 62 S HN 1.265 nan 8.310 nan 0.000 0.533 63 V N -3.288 116.451 119.914 -0.291 0.000 3.382 63 V HA 0.456 4.574 4.120 -0.004 0.000 0.296 63 V C 0.171 176.036 176.094 -0.382 0.000 1.529 63 V CA -0.660 61.294 62.300 -0.577 0.000 1.048 63 V CB -0.531 30.575 31.823 -1.195 0.000 0.878 63 V HN 0.235 nan 8.190 nan 0.000 0.442 64 K N 1.258 121.539 120.400 -0.198 0.000 2.448 64 K HA 0.445 4.762 4.320 -0.004 0.000 0.278 64 K C 1.369 177.875 176.600 -0.156 0.000 1.009 64 K CA 1.378 57.563 56.287 -0.170 0.000 0.995 64 K CB 0.445 32.938 32.500 -0.013 0.000 0.917 64 K HN 0.802 nan 8.250 nan 0.000 0.481 65 G N 3.812 112.497 108.800 -0.193 0.000 2.284 65 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.230 65 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.230 65 G C 0.938 175.787 174.900 -0.086 0.000 1.021 65 G CA 0.347 45.380 45.100 -0.113 0.000 0.619 65 G HN 0.695 nan 8.290 nan 0.000 0.510 66 R N -1.020 119.447 120.500 -0.055 0.000 2.250 66 R HA 0.405 4.743 4.340 -0.004 0.000 0.194 66 R C 0.225 176.659 176.300 0.223 0.000 0.927 66 R CA 0.247 56.397 56.100 0.084 0.000 1.052 66 R CB 0.322 30.721 30.300 0.166 0.000 1.055 66 R HN 0.277 nan 8.270 nan 0.000 0.537 67 F N 0.726 120.501 119.950 -0.291 0.000 2.470 67 F HA 0.433 4.957 4.527 -0.004 0.000 0.329 67 F C 0.206 175.746 175.800 -0.433 0.000 1.072 67 F CA -0.925 56.891 58.000 -0.307 0.000 0.989 67 F CB 1.990 40.841 39.000 -0.248 0.000 1.193 67 F HN -0.297 nan 8.300 nan 0.000 0.481 68 T N 3.572 118.082 114.554 -0.073 0.000 2.971 68 T HA 0.627 4.975 4.350 -0.004 0.000 0.304 68 T C -0.584 174.209 174.700 0.155 0.000 1.038 68 T CA -0.447 61.665 62.100 0.021 0.000 1.007 68 T CB 1.420 70.280 68.868 -0.013 0.000 1.055 68 T HN 0.257 nan 8.240 nan 0.000 0.451 69 I N 2.697 123.481 120.570 0.358 0.000 2.562 69 I HA 0.738 4.906 4.170 -0.004 0.000 0.301 69 I C 0.244 176.514 176.117 0.254 0.000 1.003 69 I CA -0.546 60.932 61.300 0.298 0.000 1.127 69 I CB 1.947 40.150 38.000 0.339 0.000 1.304 69 I HN 0.793 nan 8.210 nan 0.000 0.446 70 S N 4.669 120.546 115.700 0.295 0.000 2.588 70 S HA 0.752 5.220 4.470 -0.004 0.000 0.269 70 S C -1.071 173.738 174.600 0.349 0.000 1.157 70 S CA -1.165 57.193 58.200 0.264 0.000 0.824 70 S CB 2.316 65.643 63.200 0.213 0.000 1.126 70 S HN 0.776 nan 8.310 nan 0.000 0.464 71 R N 0.129 120.804 120.500 0.292 0.000 2.795 71 R HA 0.709 5.046 4.340 -0.004 0.000 0.275 71 R C -1.939 174.550 176.300 0.316 0.000 0.981 71 R CA -0.757 55.540 56.100 0.329 0.000 0.917 71 R CB 1.608 32.075 30.300 0.278 0.000 1.202 71 R HN 0.594 nan 8.270 nan 0.000 0.469 72 D N 1.314 121.903 120.400 0.314 0.000 2.412 72 D HA 0.118 4.756 4.640 -0.004 0.000 0.276 72 D C -0.303 176.112 176.300 0.191 0.000 1.196 72 D CA -0.290 53.849 54.000 0.233 0.000 0.905 72 D CB 1.001 41.951 40.800 0.250 0.000 1.081 72 D HN 0.496 nan 8.370 nan 0.000 0.502 73 D N 0.434 121.006 120.400 0.287 0.000 2.228 73 D HA -0.185 4.453 4.640 -0.004 0.000 0.203 73 D C 1.785 178.162 176.300 0.128 0.000 0.988 73 D CA 0.660 54.867 54.000 0.345 0.000 0.864 73 D CB 0.175 41.144 40.800 0.282 0.000 0.928 73 D HN 0.332 nan 8.370 nan 0.000 0.469 74 S N 0.753 116.501 115.700 0.081 0.000 2.402 74 S HA -0.202 4.265 4.470 -0.004 0.000 0.233 74 S C 1.294 175.879 174.600 -0.025 0.000 1.030 74 S CA 1.453 59.672 58.200 0.033 0.000 1.003 74 S CB -0.041 63.184 63.200 0.041 0.000 0.813 74 S HN 0.471 nan 8.310 nan 0.000 0.477 75 K N -0.416 119.938 120.400 -0.077 0.000 2.826 75 K HA 0.327 4.644 4.320 -0.004 0.000 0.206 75 K C -0.355 176.048 176.600 -0.328 0.000 1.116 75 K CA -0.372 55.827 56.287 -0.147 0.000 1.045 75 K CB -0.286 32.164 32.500 -0.083 0.000 0.758 75 K HN 0.050 nan 8.250 nan 0.000 0.465 76 N N 0.954 119.324 118.700 -0.549 0.000 2.699 76 N HA -0.139 4.599 4.740 -0.004 0.000 0.256 76 N C -1.375 173.436 175.510 -1.165 0.000 0.993 76 N CA 1.542 53.853 53.050 -1.230 0.000 0.759 76 N CB -1.254 36.788 38.487 -0.742 0.000 0.906 76 N HN 0.538 nan 8.380 nan 0.000 0.541 77 T N 0.281 114.295 114.554 -0.900 0.000 2.886 77 T HA 0.593 4.941 4.350 -0.004 0.000 0.292 77 T C -0.299 174.220 174.700 -0.302 0.000 1.012 77 T CA -0.639 61.132 62.100 -0.548 0.000 0.982 77 T CB 2.218 70.805 68.868 -0.470 0.000 1.018 77 T HN 0.187 nan 8.240 nan 0.000 0.451 78 L N 3.467 124.567 121.223 -0.206 0.000 2.334 78 L HA 0.738 5.075 4.340 -0.004 0.000 0.276 78 L C -1.817 175.051 176.870 -0.004 0.000 1.014 78 L CA -0.562 54.320 54.840 0.069 0.000 0.815 78 L CB 0.864 43.005 42.059 0.136 0.000 1.268 78 L HN 0.602 nan 8.230 nan 0.000 0.428 79 Y N 4.622 125.174 120.300 0.418 0.000 2.485 79 Y HA 0.700 5.248 4.550 -0.004 0.000 0.345 79 Y C -0.870 175.129 175.900 0.165 0.000 0.998 79 Y CA -0.834 57.438 58.100 0.286 0.000 1.059 79 Y CB 2.057 40.591 38.460 0.123 0.000 1.234 79 Y HN 0.504 nan 8.280 nan 0.000 0.461 80 L N 3.398 124.601 121.223 -0.034 0.000 2.471 80 L HA 0.496 4.833 4.340 -0.004 0.000 0.263 80 L C -1.068 175.554 176.870 -0.413 0.000 0.985 80 L CA -0.646 53.886 54.840 -0.513 0.000 0.868 80 L CB 1.259 42.419 42.059 -1.499 0.000 1.203 80 L HN 0.681 nan 8.230 nan 0.000 0.429 81 Q N 4.235 123.858 119.800 -0.295 0.000 2.230 81 Q HA 0.872 5.210 4.340 -0.004 0.000 0.248 81 Q C -1.804 173.914 176.000 -0.470 0.000 0.915 81 Q CA -0.074 55.547 55.803 -0.304 0.000 0.900 81 Q CB 1.433 30.060 28.738 -0.185 0.000 1.229 81 Q HN 0.737 nan 8.270 nan 0.000 0.439 82 L N 2.366 123.602 121.223 0.022 0.000 2.643 82 L HA 0.449 4.787 4.340 -0.004 0.000 0.256 82 L C -1.191 175.710 176.870 0.052 0.000 0.931 82 L CA -0.700 54.172 54.840 0.055 0.000 0.895 82 L CB 2.336 44.394 42.059 -0.001 0.000 1.430 82 L HN 0.594 nan 8.230 nan 0.000 0.419 83 K N -0.492 119.955 120.400 0.078 0.000 2.267 83 K HA 0.461 4.779 4.320 -0.004 0.000 0.246 83 K C 0.843 177.477 176.600 0.057 0.000 0.954 83 K CA -0.388 55.930 56.287 0.052 0.000 0.824 83 K CB 1.943 34.470 32.500 0.046 0.000 1.167 83 K HN 0.691 nan 8.250 nan 0.000 0.431 84 T N -1.880 112.696 114.554 0.035 0.000 2.822 84 T HA -0.220 4.128 4.350 -0.004 0.000 0.270 84 T C 1.264 175.995 174.700 0.052 0.000 1.064 84 T CA 1.601 63.722 62.100 0.035 0.000 1.131 84 T CB -0.313 68.562 68.868 0.012 0.000 0.858 84 T HN 0.791 nan 8.240 nan 0.000 0.483 85 E N 1.193 121.422 120.200 0.049 0.000 2.516 85 E HA -0.108 4.240 4.350 -0.004 0.000 0.199 85 E C 0.777 177.429 176.600 0.086 0.000 1.069 85 E CA 0.768 57.199 56.400 0.052 0.000 0.876 85 E CB -0.241 29.478 29.700 0.032 0.000 0.843 85 E HN 0.470 nan 8.360 nan 0.000 0.530 86 D N 1.384 121.862 120.400 0.131 0.000 2.339 86 D HA 0.007 4.645 4.640 -0.004 0.000 0.217 86 D C -0.069 176.399 176.300 0.279 0.000 1.050 86 D CA 0.333 54.474 54.000 0.235 0.000 0.856 86 D CB 0.287 41.276 40.800 0.315 0.000 0.922 86 D HN 0.023 nan 8.370 nan 0.000 0.518 87 T N 1.577 116.241 114.554 0.183 0.000 2.829 87 T HA 0.401 4.749 4.350 -0.004 0.000 0.293 87 T C 0.195 175.006 174.700 0.185 0.000 0.970 87 T CA 0.156 62.366 62.100 0.183 0.000 1.168 87 T CB 0.592 69.530 68.868 0.116 0.000 0.911 87 T HN 0.169 nan 8.240 nan 0.000 0.535 88 A N 3.335 126.309 122.820 0.256 0.000 2.490 88 A HA 0.554 4.872 4.320 -0.004 0.000 0.292 88 A C -1.130 176.587 177.584 0.222 0.000 1.047 88 A CA -0.802 51.325 52.037 0.150 0.000 0.632 88 A CB 0.661 19.644 19.000 -0.027 0.000 1.323 88 A HN 0.530 nan 8.150 nan 0.000 0.448 89 V N 1.305 121.289 119.914 0.117 0.000 2.432 89 V HA 0.413 4.531 4.120 -0.004 0.000 0.271 89 V C -1.026 175.142 176.094 0.123 0.000 1.046 89 V CA 0.210 62.617 62.300 0.179 0.000 0.945 89 V CB 0.272 32.177 31.823 0.136 0.000 0.992 89 V HN 0.620 nan 8.190 nan 0.000 0.471 90 Y N 3.153 123.568 120.300 0.192 0.000 2.341 90 Y HA 0.615 5.163 4.550 -0.004 0.000 0.337 90 Y C 0.576 176.677 175.900 0.335 0.000 1.014 90 Y CA -0.431 57.834 58.100 0.274 0.000 1.111 90 Y CB 2.071 40.681 38.460 0.249 0.000 1.194 90 Y HN 0.713 nan 8.280 nan 0.000 0.462 91 S N 1.229 117.195 115.700 0.443 0.000 2.595 91 S HA 0.804 5.272 4.470 -0.004 0.000 0.281 91 S C -0.851 173.803 174.600 0.090 0.000 1.117 91 S CA -1.018 57.355 58.200 0.289 0.000 0.873 91 S CB 0.751 64.098 63.200 0.245 0.000 1.108 91 S HN 0.763 nan 8.310 nan 0.000 0.477 92 c N 1.159 119.634 118.600 -0.209 0.000 2.365 92 c HA 1.005 5.573 4.570 -0.004 0.000 0.349 92 c C 0.489 174.401 174.090 -0.296 0.000 1.191 92 c CA -0.261 55.738 56.329 -0.549 0.000 2.114 92 c CB 0.181 42.192 42.510 -0.832 0.000 2.367 92 c HN 1.163 nan 8.230 nan 0.000 0.530 93 T N -1.025 113.315 114.554 -0.355 0.000 2.883 93 T HA 0.806 5.153 4.350 -0.004 0.000 0.301 93 T C -0.496 174.030 174.700 -0.290 0.000 1.158 93 T CA -0.200 61.655 62.100 -0.409 0.000 1.007 93 T CB 1.474 69.874 68.868 -0.780 0.000 1.186 93 T HN 1.134 nan 8.240 nan 0.000 0.499 94 T N -0.546 113.845 114.554 -0.271 0.000 2.918 94 T HA 0.606 4.953 4.350 -0.004 0.000 0.286 94 T C -1.050 173.549 174.700 -0.169 0.000 1.026 94 T CA -0.819 61.176 62.100 -0.174 0.000 1.031 94 T CB 1.241 69.976 68.868 -0.223 0.000 1.046 94 T HN 0.536 nan 8.240 nan 0.000 0.479 95 D N 1.423 121.783 120.400 -0.066 0.000 2.339 95 D HA 0.531 5.168 4.640 -0.004 0.000 0.241 95 D C 0.666 176.915 176.300 -0.085 0.000 1.183 95 D CA 0.177 54.141 54.000 -0.060 0.000 0.859 95 D CB 1.080 41.883 40.800 0.004 0.000 1.067 95 D HN 0.817 nan 8.370 nan 0.000 0.484 96 G N 0.960 109.700 108.800 -0.101 0.000 2.702 96 G HA2 0.726 4.684 3.960 -0.004 0.000 0.254 96 G HA3 0.726 4.684 3.960 -0.004 0.000 0.254 96 G C -0.918 173.981 174.900 -0.002 0.000 1.380 96 G CA -0.674 44.345 45.100 -0.136 0.000 1.042 96 G HN 0.407 nan 8.290 nan 0.000 0.557 97 F N -2.307 117.574 119.950 -0.114 0.000 2.688 97 F HA 0.618 5.143 4.527 -0.003 0.000 0.308 97 F C -1.601 174.155 175.800 -0.074 0.000 1.117 97 F CA -1.732 56.207 58.000 -0.103 0.000 0.976 97 F CB 1.134 40.056 39.000 -0.130 0.000 1.291 97 F HN 0.303 nan 8.300 nan 0.000 0.439 98 I N 4.757 125.435 120.570 0.179 0.000 2.354 98 I HA 0.296 4.464 4.170 -0.004 0.000 0.292 98 I C -0.003 176.244 176.117 0.216 0.000 0.989 98 I CA -0.420 60.944 61.300 0.107 0.000 1.188 98 I CB 1.845 39.869 38.000 0.039 0.000 1.342 98 I HN 0.893 nan 8.210 nan 0.000 0.457 99 M N 7.483 127.222 119.600 0.232 0.000 2.859 99 M HA 0.255 4.732 4.480 -0.004 0.000 0.297 99 M C -0.106 176.236 176.300 0.070 0.000 1.268 99 M CA -0.408 54.990 55.300 0.162 0.000 1.003 99 M CB -0.128 32.601 32.600 0.215 0.000 1.308 99 M HN 0.463 nan 8.290 nan 0.000 0.502 100 M N 1.494 121.070 119.600 -0.041 0.000 2.504 100 M HA -0.146 4.332 4.480 -0.004 0.000 0.378 100 M C 0.794 177.054 176.300 -0.068 0.000 1.706 100 M CA 0.640 55.814 55.300 -0.210 0.000 1.036 100 M CB -0.144 32.163 32.600 -0.489 0.000 2.129 100 M HN 0.243 nan 8.290 nan 0.000 0.474 101 D N 3.391 123.716 120.400 -0.124 0.000 2.394 101 D HA 0.050 4.688 4.640 -0.004 0.000 0.237 101 D C -0.068 176.279 176.300 0.079 0.000 1.028 101 D CA 0.804 54.794 54.000 -0.017 0.000 0.937 101 D CB 0.508 41.227 40.800 -0.135 0.000 1.072 101 D HN 0.347 nan 8.370 nan 0.000 0.457 102 V N 0.931 120.795 119.914 -0.083 0.000 2.509 102 V HA 0.338 4.456 4.120 -0.004 0.000 0.284 102 V C -0.789 175.329 176.094 0.039 0.000 1.047 102 V CA -0.465 61.851 62.300 0.026 0.000 0.952 102 V CB 1.065 32.813 31.823 -0.126 0.000 0.988 102 V HN 0.200 nan 8.190 nan 0.000 0.469 103 W N 1.890 123.173 121.300 -0.029 0.000 2.819 103 W HA 0.726 5.384 4.660 -0.004 0.000 0.337 103 W C 0.466 176.987 176.519 0.003 0.000 1.077 103 W CA -0.696 56.642 57.345 -0.010 0.000 1.226 103 W CB 1.595 31.056 29.460 0.001 0.000 1.419 103 W HN 0.783 nan 8.180 nan 0.000 0.502 104 G N 1.214 110.144 108.800 0.216 0.000 2.504 104 G HA2 0.282 4.240 3.960 -0.004 0.000 0.288 104 G HA3 0.282 4.240 3.960 -0.004 0.000 0.288 104 G C 0.287 175.291 174.900 0.174 0.000 1.182 104 G CA -0.647 44.542 45.100 0.148 0.000 0.894 104 G HN 0.553 nan 8.290 nan 0.000 0.521 105 K N -0.153 120.326 120.400 0.132 0.000 2.365 105 K HA 0.240 4.558 4.320 -0.004 0.000 0.199 105 K C 1.269 177.954 176.600 0.140 0.000 1.045 105 K CA 0.788 57.147 56.287 0.119 0.000 0.962 105 K CB -0.040 32.513 32.500 0.088 0.000 0.759 105 K HN 0.991 nan 8.250 nan 0.000 0.469 106 G N 0.405 109.305 108.800 0.165 0.000 2.699 106 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.686 106 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.686 106 G C -0.793 174.225 174.900 0.197 0.000 1.301 106 G CA -0.455 44.771 45.100 0.209 0.000 0.816 106 G HN 0.051 nan 8.290 nan 0.000 0.595 107 T N 0.017 114.719 114.554 0.246 0.000 2.921 107 T HA 0.672 5.020 4.350 -0.004 0.000 0.297 107 T C 0.268 175.101 174.700 0.221 0.000 1.013 107 T CA 0.477 62.696 62.100 0.198 0.000 0.990 107 T CB 1.227 70.205 68.868 0.183 0.000 1.023 107 T HN 1.020 nan 8.240 nan 0.000 0.447 108 T N 3.918 118.573 114.554 0.169 0.000 2.794 108 T HA 0.451 4.799 4.350 -0.004 0.000 0.296 108 T C -0.242 174.551 174.700 0.155 0.000 0.949 108 T CA -0.298 61.911 62.100 0.181 0.000 1.101 108 T CB 0.662 69.616 68.868 0.143 0.000 0.905 108 T HN 0.444 nan 8.240 nan 0.000 0.516 109 V N 4.673 124.707 119.914 0.201 0.000 2.350 109 V HA 0.354 4.472 4.120 -0.004 0.000 0.285 109 V C 0.181 176.365 176.094 0.149 0.000 1.014 109 V CA -0.678 61.687 62.300 0.108 0.000 0.831 109 V CB 1.713 33.515 31.823 -0.034 0.000 1.000 109 V HN 0.961 nan 8.190 nan 0.000 0.433 110 T N 4.768 119.395 114.554 0.121 0.000 2.772 110 T HA 0.449 4.797 4.350 -0.004 0.000 0.288 110 T C -0.216 174.541 174.700 0.094 0.000 0.994 110 T CA -0.337 61.846 62.100 0.140 0.000 0.951 110 T CB 1.432 70.421 68.868 0.202 0.000 0.933 110 T HN 0.283 nan 8.240 nan 0.000 0.447 111 V N 3.622 123.583 119.914 0.079 0.000 2.277 111 V HA 0.642 4.760 4.120 -0.004 0.000 0.269 111 V C 0.133 176.239 176.094 0.020 0.000 1.036 111 V CA -0.336 61.989 62.300 0.042 0.000 0.821 111 V CB 0.670 32.521 31.823 0.047 0.000 1.052 111 V HN 0.903 nan 8.190 nan 0.000 0.462 112 S N 2.546 118.242 115.700 -0.006 0.000 2.556 112 S HA 0.408 4.876 4.470 -0.004 0.000 0.271 112 S C 0.859 175.404 174.600 -0.090 0.000 1.135 112 S CA 0.125 58.291 58.200 -0.057 0.000 0.858 112 S CB 2.251 65.397 63.200 -0.090 0.000 1.114 112 S HN 0.786 nan 8.310 nan 0.000 0.468 113 S N 2.136 117.775 115.700 -0.102 0.000 2.558 113 S HA 0.378 4.846 4.470 -0.004 0.000 0.217 113 S C 0.895 175.399 174.600 -0.159 0.000 0.975 113 S CA 0.214 58.354 58.200 -0.100 0.000 0.912 113 S CB -0.331 62.825 63.200 -0.073 0.000 0.776 113 S HN 1.084 nan 8.310 nan 0.000 0.526 114 A N 2.097 124.760 122.820 -0.262 0.000 2.483 114 A HA 0.592 4.910 4.320 -0.004 0.000 0.238 114 A C 0.615 177.888 177.584 -0.518 0.000 1.070 114 A CA 0.014 51.795 52.037 -0.427 0.000 0.770 114 A CB 0.160 18.767 19.000 -0.656 0.000 1.008 114 A HN 0.805 nan 8.150 nan 0.000 0.497 115 S N 0.094 115.564 115.700 -0.383 0.000 2.685 115 S HA 0.646 5.113 4.470 -0.004 0.000 0.282 115 S C -0.191 174.467 174.600 0.097 0.000 1.159 115 S CA -0.501 57.614 58.200 -0.143 0.000 0.833 115 S CB 0.513 63.696 63.200 -0.029 0.000 1.151 115 S HN 0.814 nan 8.310 nan 0.000 0.485 116 T N 1.942 116.671 114.554 0.291 0.000 2.819 116 T HA 0.169 4.517 4.350 -0.004 0.000 0.282 116 T C -0.164 174.697 174.700 0.268 0.000 1.013 116 T CA 0.783 63.099 62.100 0.361 0.000 1.159 116 T CB -0.575 68.435 68.868 0.237 0.000 1.007 116 T HN 0.666 nan 8.240 nan 0.000 0.514 117 K N 1.673 122.273 120.400 0.334 0.000 2.561 117 K HA 0.490 4.808 4.320 -0.004 0.000 0.254 117 K C 0.046 176.765 176.600 0.198 0.000 0.942 117 K CA -0.706 55.715 56.287 0.224 0.000 0.818 117 K CB 1.488 34.089 32.500 0.168 0.000 1.306 117 K HN 0.711 nan 8.250 nan 0.000 0.435 118 G N 3.229 112.112 108.800 0.138 0.000 2.572 118 G HA2 0.383 4.341 3.960 -0.004 0.000 0.261 118 G HA3 0.383 4.341 3.960 -0.004 0.000 0.261 118 G C -2.439 172.455 174.900 -0.011 0.000 1.197 118 G CA -0.925 44.206 45.100 0.051 0.000 0.870 118 G HN 0.434 nan 8.290 nan 0.000 0.548 119 P HA 0.300 nan 4.420 nan 0.000 0.281 119 P C -0.628 176.639 177.300 -0.053 0.000 1.264 119 P CA -0.477 62.615 63.100 -0.013 0.000 0.824 119 P CB 1.667 33.309 31.700 -0.097 0.000 1.092 120 S N 0.101 115.773 115.700 -0.046 0.000 2.462 120 S HA 0.396 4.864 4.470 -0.004 0.000 0.294 120 S C -0.104 174.293 174.600 -0.340 0.000 1.144 120 S CA -0.575 57.492 58.200 -0.221 0.000 1.088 120 S CB 0.679 63.800 63.200 -0.131 0.000 1.009 120 S HN 0.192 nan 8.310 nan 0.000 0.484 121 V N 4.527 124.146 119.914 -0.492 0.000 2.384 121 V HA 0.539 4.657 4.120 -0.004 0.000 0.287 121 V C -1.031 174.735 176.094 -0.547 0.000 1.020 121 V CA -0.558 61.527 62.300 -0.359 0.000 0.850 121 V CB 0.516 32.212 31.823 -0.211 0.000 0.987 121 V HN 0.737 nan 8.190 nan 0.000 0.436 122 F N 5.928 125.900 119.950 0.035 0.000 2.508 122 F HA 0.649 5.174 4.527 -0.004 0.000 0.325 122 F C -2.127 173.707 175.800 0.057 0.000 1.090 122 F CA -2.677 55.348 58.000 0.041 0.000 0.945 122 F CB 2.244 41.268 39.000 0.040 0.000 1.156 122 F HN 0.288 nan 8.300 nan 0.000 0.463 123 P HA 0.261 nan 4.420 nan 0.000 0.278 123 P C -1.035 176.370 177.300 0.174 0.000 1.238 123 P CA -0.175 63.038 63.100 0.189 0.000 0.794 123 P CB 1.512 33.306 31.700 0.157 0.000 0.955 124 L N 2.286 123.605 121.223 0.160 0.000 2.337 124 L HA 0.527 4.864 4.340 -0.004 0.000 0.269 124 L C 0.436 177.355 176.870 0.081 0.000 1.018 124 L CA -0.679 54.227 54.840 0.110 0.000 0.876 124 L CB 1.161 43.283 42.059 0.106 0.000 1.236 124 L HN 0.392 nan 8.230 nan 0.000 0.436 125 A N 5.091 127.949 122.820 0.063 0.000 2.312 125 A HA 0.814 5.132 4.320 -0.004 0.000 0.328 125 A C -2.241 175.354 177.584 0.018 0.000 1.158 125 A CA -1.381 50.681 52.037 0.042 0.000 0.821 125 A CB 0.400 19.430 19.000 0.050 0.000 1.170 125 A HN 0.449 nan 8.150 nan 0.000 0.490 126 P HA 0.008 nan 4.420 nan 0.000 0.262 126 P C 1.003 178.302 177.300 -0.002 0.000 1.182 126 P CA -0.162 62.934 63.100 -0.007 0.000 0.761 126 P CB 0.567 32.258 31.700 -0.016 0.000 0.795 127 C N 3.206 122.503 119.300 -0.006 0.000 2.440 127 C HA -0.092 4.365 4.460 -0.004 0.000 0.282 127 C C 1.789 176.777 174.990 -0.003 0.000 1.223 127 C CA 1.521 60.536 59.018 -0.005 0.000 1.744 127 C CB -0.926 26.808 27.740 -0.009 0.000 2.061 127 C HN 0.763 nan 8.230 nan 0.000 0.456 128 S N 0.273 115.970 115.700 -0.006 0.000 2.564 128 S HA 0.195 4.663 4.470 -0.004 0.000 0.278 128 S C 0.129 174.727 174.600 -0.003 0.000 1.333 128 S CA -0.396 57.801 58.200 -0.005 0.000 1.048 128 S CB 0.115 63.311 63.200 -0.007 0.000 0.900 128 S HN 0.576 nan 8.310 nan 0.000 0.505 129 R N 3.523 124.023 120.500 -0.000 0.000 2.586 129 R HA 0.046 4.384 4.340 -0.004 0.000 0.346 129 R C 0.178 176.477 176.300 -0.001 0.000 1.044 129 R CA 0.036 56.138 56.100 0.002 0.000 1.004 129 R CB -0.469 29.833 30.300 0.004 0.000 0.968 129 R HN 0.619 nan 8.270 nan 0.000 0.438 134 S N 1.937 117.633 115.700 -0.005 0.000 2.362 134 S HA 0.401 4.869 4.470 -0.004 0.000 0.221 134 S C 1.510 176.105 174.600 -0.008 0.000 1.032 134 S CA 0.580 58.777 58.200 -0.006 0.000 0.973 134 S CB -1.077 62.120 63.200 -0.006 0.000 0.849 134 S HN 0.969 nan 8.310 nan 0.000 0.465 135 G N 0.061 108.854 108.800 -0.012 0.000 2.569 135 G HA2 0.463 4.421 3.960 -0.004 0.000 0.249 135 G HA3 0.463 4.421 3.960 -0.004 0.000 0.249 135 G C 0.958 175.849 174.900 -0.015 0.000 1.216 135 G CA -0.300 44.791 45.100 -0.015 0.000 0.845 135 G HN 0.392 nan 8.290 nan 0.000 0.568 136 G N -0.289 108.502 108.800 -0.016 0.000 2.418 136 G HA2 0.112 4.070 3.960 -0.004 0.000 0.217 136 G HA3 0.112 4.070 3.960 -0.004 0.000 0.217 136 G C 0.973 175.860 174.900 -0.021 0.000 1.158 136 G CA 1.505 46.596 45.100 -0.015 0.000 0.771 136 G HN 1.031 nan 8.290 nan 0.000 0.545 137 T N -2.114 112.422 114.554 -0.029 0.000 2.885 137 T HA 0.755 5.102 4.350 -0.004 0.000 0.285 137 T C -0.479 174.189 174.700 -0.053 0.000 1.019 137 T CA -0.280 61.794 62.100 -0.043 0.000 1.010 137 T CB 2.379 71.218 68.868 -0.048 0.000 1.022 137 T HN 0.457 nan 8.240 nan 0.000 0.466 138 A N 1.413 124.190 122.820 -0.073 0.000 2.337 138 A HA 0.907 5.225 4.320 -0.004 0.000 0.331 138 A C -0.041 177.470 177.584 -0.122 0.000 1.137 138 A CA -0.973 51.014 52.037 -0.082 0.000 0.807 138 A CB 0.955 19.909 19.000 -0.076 0.000 1.250 138 A HN 1.472 nan 8.150 nan 0.000 0.468 139 A N 1.670 124.426 122.820 -0.107 0.000 2.303 139 A HA 0.716 5.033 4.320 -0.004 0.000 0.320 139 A C -0.735 176.773 177.584 -0.127 0.000 1.192 139 A CA -0.322 51.639 52.037 -0.126 0.000 0.821 139 A CB 0.360 19.311 19.000 -0.081 0.000 1.188 139 A HN 0.786 nan 8.150 nan 0.000 0.492 140 L N 1.852 122.956 121.223 -0.197 0.000 2.341 140 L HA 0.902 5.240 4.340 -0.004 0.000 0.267 140 L C 0.629 177.434 176.870 -0.108 0.000 1.009 140 L CA -0.458 54.293 54.840 -0.149 0.000 0.819 140 L CB 2.615 44.528 42.059 -0.244 0.000 1.323 140 L HN 0.901 nan 8.230 nan 0.000 0.425 141 G N -0.202 108.649 108.800 0.085 0.000 2.606 141 G HA2 0.568 4.526 3.960 -0.004 0.000 0.300 141 G HA3 0.568 4.526 3.960 -0.004 0.000 0.300 141 G C -2.214 172.918 174.900 0.386 0.000 1.360 141 G CA -0.349 44.902 45.100 0.252 0.000 0.783 141 G HN 0.579 nan 8.290 nan 0.000 0.484 142 c N -0.305 118.530 118.600 0.392 0.000 2.482 142 c HA 0.655 5.222 4.570 -0.004 0.000 0.317 142 c C -0.558 173.653 174.090 0.202 0.000 1.197 142 c CA -0.577 55.905 56.329 0.255 0.000 1.432 142 c CB 0.741 43.337 42.510 0.142 0.000 2.062 142 c HN 0.755 nan 8.230 nan 0.000 0.471 143 L N 5.007 126.344 121.223 0.189 0.000 2.255 143 L HA 0.616 4.953 4.340 -0.004 0.000 0.289 143 L C -0.449 176.528 176.870 0.178 0.000 1.046 143 L CA 0.246 55.205 54.840 0.199 0.000 0.816 143 L CB 1.030 43.236 42.059 0.245 0.000 1.197 143 L HN 0.520 nan 8.230 nan 0.000 0.427 144 V N 6.114 126.125 119.914 0.161 0.000 2.270 144 V HA 0.355 4.473 4.120 -0.004 0.000 0.263 144 V C 0.440 176.692 176.094 0.264 0.000 1.066 144 V CA -0.660 61.717 62.300 0.127 0.000 0.857 144 V CB -0.060 31.786 31.823 0.039 0.000 1.099 144 V HN 0.690 nan 8.190 nan 0.000 0.476 145 K N 1.967 122.513 120.400 0.245 0.000 2.090 145 K HA 0.307 4.624 4.320 -0.004 0.000 0.249 145 K C -0.012 176.739 176.600 0.252 0.000 0.995 145 K CA -0.772 55.672 56.287 0.261 0.000 0.914 145 K CB 0.558 33.231 32.500 0.289 0.000 1.057 145 K HN 0.617 nan 8.250 nan 0.000 0.462 146 D N 1.832 122.330 120.400 0.163 0.000 2.982 146 D HA -0.226 4.412 4.640 -0.004 0.000 0.207 146 D C -0.703 175.685 176.300 0.147 0.000 1.258 146 D CA 1.280 55.340 54.000 0.099 0.000 0.758 146 D CB -1.254 39.601 40.800 0.093 0.000 0.886 146 D HN 0.416 nan 8.370 nan 0.000 0.389 147 Y N -1.062 119.295 120.300 0.095 0.000 2.630 147 Y HA 0.813 5.361 4.550 -0.004 0.000 0.337 147 Y C -0.831 175.224 175.900 0.259 0.000 1.051 147 Y CA -1.891 56.216 58.100 0.013 0.000 1.121 147 Y CB 1.597 39.886 38.460 -0.285 0.000 1.299 147 Y HN 0.012 nan 8.280 nan 0.000 0.498 148 F N 2.164 122.242 119.950 0.213 0.000 2.680 148 F HA 0.547 5.072 4.527 -0.004 0.000 0.315 148 F C -3.137 172.869 175.800 0.344 0.000 1.099 148 F CA -1.689 56.471 58.000 0.266 0.000 1.033 148 F CB 1.883 40.998 39.000 0.190 0.000 1.285 148 F HN 0.472 nan 8.300 nan 0.000 0.457 149 P HA 0.286 nan 4.420 nan 0.000 0.332 149 P C -0.933 176.208 177.300 -0.265 0.000 1.298 149 P CA -0.153 62.338 63.100 -1.015 0.000 0.755 149 P CB 1.223 32.198 31.700 -1.209 0.000 1.465 150 E N 0.029 119.942 120.200 -0.478 0.000 2.371 150 E HA 0.292 4.640 4.350 -0.004 0.000 0.257 150 E C -1.764 174.762 176.600 -0.124 0.000 1.134 150 E CA -0.989 55.269 56.400 -0.237 0.000 0.919 150 E CB -0.139 29.321 29.700 -0.400 0.000 1.025 150 E HN 0.437 nan 8.360 nan 0.000 0.438 151 P HA 0.373 nan 4.420 nan 0.000 0.290 151 P C -1.047 176.264 177.300 0.018 0.000 1.307 151 P CA -0.688 62.404 63.100 -0.012 0.000 0.948 151 P CB 1.522 33.195 31.700 -0.045 0.000 1.312 152 V N 0.272 120.143 119.914 -0.072 0.000 2.495 152 V HA 0.389 4.507 4.120 -0.004 0.000 0.298 152 V C 0.080 176.105 176.094 -0.115 0.000 1.031 152 V CA -0.127 62.057 62.300 -0.193 0.000 0.871 152 V CB 1.820 33.269 31.823 -0.624 0.000 0.988 152 V HN 0.600 nan 8.190 nan 0.000 0.432 153 T N 4.729 119.224 114.554 -0.097 0.000 2.824 153 T HA 0.722 5.070 4.350 -0.004 0.000 0.280 153 T C -0.346 174.300 174.700 -0.090 0.000 0.995 153 T CA -0.224 61.832 62.100 -0.072 0.000 1.009 153 T CB 1.557 70.388 68.868 -0.062 0.000 0.955 153 T HN 0.399 nan 8.240 nan 0.000 0.452 163 S N -0.463 115.253 115.700 0.026 0.000 3.402 163 S HA -0.203 4.265 4.470 -0.004 0.000 0.329 163 S C 1.336 175.950 174.600 0.024 0.000 1.194 163 S CA 1.967 60.170 58.200 0.006 0.000 0.951 163 S CB -1.272 61.928 63.200 0.000 0.000 0.975 163 S HN 1.149 nan 8.310 nan 0.000 0.574 164 G N -0.525 108.310 108.800 0.057 0.000 2.213 164 G HA2 -0.091 3.867 3.960 -0.004 0.000 0.226 164 G HA3 -0.091 3.867 3.960 -0.004 0.000 0.226 164 G C 0.860 175.802 174.900 0.070 0.000 0.992 164 G CA 0.841 45.978 45.100 0.061 0.000 0.632 164 G HN 1.621 nan 8.290 nan 0.000 0.511 165 A N -0.394 122.469 122.820 0.071 0.000 2.015 165 A HA 0.487 4.805 4.320 -0.004 0.000 0.219 165 A C 1.267 178.902 177.584 0.085 0.000 1.163 165 A CA 1.329 53.404 52.037 0.063 0.000 0.646 165 A CB 0.018 19.047 19.000 0.048 0.000 0.806 165 A HN 0.933 nan 8.150 nan 0.000 0.448 166 L N -0.381 120.923 121.223 0.135 0.000 2.265 166 L HA 0.358 4.696 4.340 -0.004 0.000 0.289 166 L C 0.812 177.769 176.870 0.144 0.000 1.033 166 L CA 0.012 54.944 54.840 0.154 0.000 0.814 166 L CB 1.726 43.931 42.059 0.244 0.000 1.203 166 L HN 0.237 nan 8.230 nan 0.000 0.423 167 T N 0.397 115.003 114.554 0.087 0.000 2.992 167 T HA 0.151 4.499 4.350 -0.004 0.000 0.255 167 T C 0.545 175.263 174.700 0.030 0.000 0.938 167 T CA 0.033 62.172 62.100 0.066 0.000 0.895 167 T CB 0.344 69.242 68.868 0.050 0.000 1.221 167 T HN 0.498 nan 8.240 nan 0.000 0.512 168 S N 1.528 117.243 115.700 0.025 0.000 2.523 168 S HA 0.589 5.057 4.470 -0.004 0.000 0.275 168 S C 0.656 175.251 174.600 -0.010 0.000 1.281 168 S CA 0.205 58.410 58.200 0.010 0.000 1.050 168 S CB 0.713 63.922 63.200 0.014 0.000 0.937 168 S HN 0.936 nan 8.310 nan 0.000 0.492 172 H N 1.300 120.351 119.070 -0.032 0.000 3.078 172 H HA 0.618 5.171 4.556 -0.004 0.000 0.319 172 H C -0.435 174.907 175.328 0.022 0.000 0.995 172 H CA -0.094 55.908 56.048 -0.076 0.000 1.417 172 H CB 1.826 31.512 29.762 -0.127 0.000 1.598 172 H HN 0.620 nan 8.280 nan 0.000 0.515 173 T N 5.166 119.719 114.554 -0.000 0.000 2.743 173 T HA 0.257 4.605 4.350 -0.004 0.000 0.292 173 T C -0.185 174.540 174.700 0.042 0.000 0.972 173 T CA -0.496 61.690 62.100 0.143 0.000 0.967 173 T CB -0.111 68.830 68.868 0.123 0.000 0.926 173 T HN 0.202 nan 8.240 nan 0.000 0.459 174 F N 3.792 123.824 119.950 0.136 0.000 2.389 174 F HA 0.382 4.906 4.527 -0.004 0.000 0.337 174 F C -1.616 174.253 175.800 0.114 0.000 1.112 174 F CA -2.303 55.772 58.000 0.126 0.000 1.192 174 F CB -0.107 38.969 39.000 0.126 0.000 1.185 174 F HN 0.342 nan 8.300 nan 0.000 0.552 175 P HA 0.166 nan 4.420 nan 0.000 0.269 175 P C -0.923 176.518 177.300 0.235 0.000 1.215 175 P CA -0.223 62.994 63.100 0.194 0.000 0.780 175 P CB 0.496 32.286 31.700 0.151 0.000 0.898 176 A N 2.269 125.229 122.820 0.233 0.000 2.386 176 A HA 0.351 4.669 4.320 -0.004 0.000 0.248 176 A C -0.177 177.548 177.584 0.235 0.000 1.082 176 A CA -0.247 51.954 52.037 0.274 0.000 0.789 176 A CB 0.208 19.419 19.000 0.352 0.000 1.025 176 A HN 0.438 nan 8.150 nan 0.000 0.490 177 V N 3.031 123.057 119.914 0.187 0.000 2.483 177 V HA 0.550 4.668 4.120 -0.004 0.000 0.295 177 V C -0.679 175.428 176.094 0.022 0.000 1.035 177 V CA -0.789 61.574 62.300 0.104 0.000 0.896 177 V CB 1.355 33.218 31.823 0.067 0.000 0.986 177 V HN 0.881 nan 8.190 nan 0.000 0.447 178 L N 6.583 127.771 121.223 -0.059 0.000 2.292 178 L HA 0.513 4.850 4.340 -0.004 0.000 0.284 178 L C 0.108 176.857 176.870 -0.202 0.000 1.065 178 L CA 0.510 55.172 54.840 -0.296 0.000 0.806 178 L CB 1.309 43.207 42.059 -0.269 0.000 1.175 178 L HN 0.799 nan 8.230 nan 0.000 0.431 179 Q N 2.055 121.708 119.800 -0.244 0.000 2.193 179 Q HA 0.482 4.820 4.340 -0.004 0.000 0.246 179 Q C 0.169 176.093 176.000 -0.127 0.000 0.959 179 Q CA -0.833 54.885 55.803 -0.141 0.000 0.904 179 Q CB 1.396 30.064 28.738 -0.115 0.000 1.238 179 Q HN 0.782 nan 8.270 nan 0.000 0.469 183 G N 1.610 110.324 108.800 -0.145 0.000 2.179 183 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.220 183 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.220 183 G C -0.157 174.667 174.900 -0.126 0.000 0.990 183 G CA 0.018 45.027 45.100 -0.153 0.000 0.646 183 G HN 0.667 nan 8.290 nan 0.000 0.517 184 L N 0.499 121.639 121.223 -0.139 0.000 2.357 184 L HA 0.683 5.020 4.340 -0.004 0.000 0.273 184 L C 0.505 177.220 176.870 -0.258 0.000 1.080 184 L CA -1.279 53.532 54.840 -0.048 0.000 0.803 184 L CB 0.665 42.710 42.059 -0.022 0.000 1.174 184 L HN 0.083 nan 8.230 nan 0.000 0.443 185 Y N 0.101 120.193 120.300 -0.347 0.000 2.488 185 Y HA 0.536 5.084 4.550 -0.004 0.000 0.325 185 Y C 0.304 175.874 175.900 -0.550 0.000 1.204 185 Y CA -0.639 57.155 58.100 -0.510 0.000 1.229 185 Y CB 1.860 39.873 38.460 -0.744 0.000 1.274 185 Y HN 0.432 nan 8.280 nan 0.000 0.493 186 S N 1.620 117.313 115.700 -0.011 0.000 2.543 186 S HA 0.726 5.194 4.470 -0.004 0.000 0.271 186 S C -1.696 173.069 174.600 0.275 0.000 1.148 186 S CA -0.748 57.568 58.200 0.193 0.000 0.914 186 S CB 1.457 64.732 63.200 0.125 0.000 1.096 186 S HN 0.540 nan 8.310 nan 0.000 0.471 187 L N -0.279 121.150 121.223 0.345 0.000 2.397 187 L HA 1.014 5.352 4.340 -0.004 0.000 0.251 187 L C -0.573 176.432 176.870 0.226 0.000 1.064 187 L CA -0.560 54.446 54.840 0.278 0.000 0.859 187 L CB 1.286 43.531 42.059 0.310 0.000 1.468 187 L HN 0.468 nan 8.230 nan 0.000 0.411 188 S N -0.408 115.430 115.700 0.229 0.000 2.570 188 S HA 0.828 5.295 4.470 -0.004 0.000 0.286 188 S C -1.110 173.694 174.600 0.339 0.000 1.099 188 S CA -0.607 57.722 58.200 0.215 0.000 0.913 188 S CB 1.703 64.955 63.200 0.086 0.000 1.085 188 S HN 0.866 nan 8.310 nan 0.000 0.480 189 S N 1.552 117.463 115.700 0.352 0.000 2.614 189 S HA 0.749 5.217 4.470 -0.004 0.000 0.288 189 S C -1.009 173.856 174.600 0.440 0.000 1.137 189 S CA -0.585 57.888 58.200 0.455 0.000 0.992 189 S CB 0.573 64.067 63.200 0.491 0.000 1.026 189 S HN 0.777 nan 8.310 nan 0.000 0.486 190 V N 2.312 122.425 119.914 0.331 0.000 2.823 190 V HA 0.969 5.087 4.120 -0.004 0.000 0.312 190 V C -0.522 175.496 176.094 -0.126 0.000 1.072 190 V CA -0.813 61.543 62.300 0.094 0.000 0.937 190 V CB 1.419 33.316 31.823 0.123 0.000 1.013 190 V HN 0.703 nan 8.190 nan 0.000 0.430 191 V N 3.028 122.694 119.914 -0.412 0.000 2.709 191 V HA 0.848 4.966 4.120 -0.004 0.000 0.308 191 V C 0.032 175.905 176.094 -0.368 0.000 1.062 191 V CA 0.496 62.500 62.300 -0.494 0.000 0.901 191 V CB 2.441 33.696 31.823 -0.947 0.000 1.003 191 V HN 1.411 nan 8.190 nan 0.000 0.425 192 T N 4.215 118.622 114.554 -0.245 0.000 2.771 192 T HA 0.766 5.113 4.350 -0.004 0.000 0.281 192 T C -0.403 174.177 174.700 -0.199 0.000 0.982 192 T CA -0.243 61.740 62.100 -0.194 0.000 0.978 192 T CB 1.188 69.987 68.868 -0.115 0.000 0.930 192 T HN 1.472 nan 8.240 nan 0.000 0.447 193 V N -0.164 119.622 119.914 -0.212 0.000 3.074 193 V HA 0.827 4.945 4.120 -0.004 0.000 0.314 193 V C -3.184 172.859 176.094 -0.084 0.000 1.117 193 V CA -3.481 58.724 62.300 -0.158 0.000 1.014 193 V CB 1.613 33.286 31.823 -0.250 0.000 1.057 193 V HN 0.614 nan 8.190 nan 0.000 0.438 194 P HA 0.258 nan 4.420 nan 0.000 0.266 194 P C 0.746 178.039 177.300 -0.013 0.000 1.215 194 P CA 0.370 63.461 63.100 -0.016 0.000 0.763 194 P CB 0.999 32.702 31.700 0.004 0.000 0.806 195 S N 1.809 117.498 115.700 -0.019 0.000 2.374 195 S HA -0.172 4.295 4.470 -0.004 0.000 0.227 195 S C 1.837 176.439 174.600 0.004 0.000 1.037 195 S CA 1.629 59.821 58.200 -0.013 0.000 1.024 195 S CB -0.624 62.568 63.200 -0.015 0.000 0.861 195 S HN 0.523 nan 8.310 nan 0.000 0.456 196 S N 0.968 116.671 115.700 0.005 0.000 2.653 196 S HA 0.009 4.476 4.470 -0.004 0.000 0.233 196 S C 1.657 176.270 174.600 0.021 0.000 0.970 196 S CA 0.830 59.037 58.200 0.012 0.000 0.947 196 S CB -0.317 62.888 63.200 0.008 0.000 0.771 196 S HN 0.645 nan 8.310 nan 0.000 0.538 197 S N -0.130 115.588 115.700 0.031 0.000 2.524 197 S HA 0.332 4.800 4.470 -0.004 0.000 0.222 197 S C 0.412 175.057 174.600 0.074 0.000 1.040 197 S CA -0.444 57.786 58.200 0.051 0.000 0.915 197 S CB -0.497 62.742 63.200 0.064 0.000 0.831 197 S HN 0.382 nan 8.310 nan 0.000 0.492 198 L N 2.634 123.902 121.223 0.075 0.000 2.667 198 L HA 0.285 4.623 4.340 -0.004 0.000 0.278 198 L C 1.571 178.489 176.870 0.079 0.000 1.217 198 L CA 1.236 56.136 54.840 0.100 0.000 0.935 198 L CB -0.122 41.977 42.059 0.067 0.000 1.193 198 L HN 0.685 nan 8.230 nan 0.000 0.493 199 G N 1.178 110.032 108.800 0.089 0.000 2.481 199 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.200 199 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.200 199 G C 0.356 175.276 174.900 0.034 0.000 1.012 199 G CA -0.061 45.071 45.100 0.054 0.000 0.676 199 G HN 0.648 nan 8.290 nan 0.000 0.488 206 Y N 0.314 120.702 120.300 0.148 0.000 2.363 206 Y HA 0.612 5.160 4.550 -0.004 0.000 0.325 206 Y C 0.227 176.325 175.900 0.330 0.000 0.984 206 Y CA -0.663 57.602 58.100 0.274 0.000 1.248 206 Y CB 2.271 40.880 38.460 0.248 0.000 1.116 206 Y HN 0.839 nan 8.280 nan 0.000 0.470 207 T N 2.988 117.754 114.554 0.353 0.000 2.792 207 T HA 0.371 4.719 4.350 -0.004 0.000 0.280 207 T C -0.431 174.162 174.700 -0.177 0.000 0.990 207 T CA -0.657 61.506 62.100 0.106 0.000 0.960 207 T CB 0.182 69.063 68.868 0.022 0.000 0.939 207 T HN 0.748 nan 8.240 nan 0.000 0.439 208 c N 3.401 121.663 118.600 -0.563 0.000 2.347 208 c HA 0.609 5.177 4.570 -0.004 0.000 0.353 208 c C 0.139 173.901 174.090 -0.547 0.000 1.273 208 c CA -1.302 54.346 56.329 -1.134 0.000 1.861 208 c CB -1.376 40.224 42.510 -1.517 0.000 2.420 208 c HN 0.862 nan 8.230 nan 0.000 0.542 209 N N 2.424 120.844 118.700 -0.467 0.000 2.500 209 N HA 0.470 5.208 4.740 -0.004 0.000 0.236 209 N C -0.835 174.530 175.510 -0.242 0.000 1.022 209 N CA -0.425 52.466 53.050 -0.265 0.000 0.935 209 N CB 1.404 39.783 38.487 -0.180 0.000 1.147 209 N HN 0.646 nan 8.380 nan 0.000 0.512 210 V N 2.416 122.207 119.914 -0.204 0.000 2.364 210 V HA 0.242 4.360 4.120 -0.004 0.000 0.272 210 V C 0.003 176.024 176.094 -0.121 0.000 1.036 210 V CA -0.735 61.461 62.300 -0.173 0.000 0.880 210 V CB 0.680 32.397 31.823 -0.177 0.000 0.991 210 V HN 0.695 nan 8.190 nan 0.000 0.460 211 N N 3.664 122.302 118.700 -0.103 0.000 2.417 211 N HA 0.236 4.974 4.740 -0.004 0.000 0.274 211 N C -0.879 174.611 175.510 -0.033 0.000 0.987 211 N CA -0.374 52.636 53.050 -0.066 0.000 0.912 211 N CB 1.091 39.535 38.487 -0.070 0.000 1.177 211 N HN 0.864 nan 8.380 nan 0.000 0.490 212 H N 4.385 123.379 119.070 -0.127 0.000 2.530 212 H HA 0.192 4.745 4.556 -0.004 0.000 0.246 212 H C 0.488 175.769 175.328 -0.077 0.000 1.346 212 H CA -0.279 55.691 56.048 -0.129 0.000 1.424 212 H CB 0.700 30.380 29.762 -0.137 0.000 1.445 212 H HN 0.582 nan 8.280 nan 0.000 0.511 213 K N 2.188 122.430 120.400 -0.263 0.000 2.059 213 K HA -0.148 4.169 4.320 -0.004 0.000 0.212 213 K C -0.965 175.443 176.600 -0.320 0.000 1.050 213 K CA 1.672 57.817 56.287 -0.237 0.000 0.927 213 K CB -0.801 31.599 32.500 -0.166 0.000 0.714 213 K HN 0.447 nan 8.250 nan 0.000 0.447 214 P HA -0.198 nan 4.420 nan 0.000 0.217 214 P C 1.074 178.238 177.300 -0.227 0.000 1.148 214 P CA 1.799 64.672 63.100 -0.377 0.000 0.834 214 P CB 0.040 31.474 31.700 -0.444 0.000 0.783 215 S N -3.558 111.993 115.700 -0.248 0.000 2.650 215 S HA 0.176 4.644 4.470 -0.004 0.000 0.240 215 S C 0.277 174.885 174.600 0.012 0.000 1.007 215 S CA -0.427 57.785 58.200 0.020 0.000 0.984 215 S CB -1.173 62.172 63.200 0.242 0.000 0.910 215 S HN 0.039 nan 8.310 nan 0.000 0.509 216 N N 1.089 119.757 118.700 -0.054 0.000 2.714 216 N HA -0.130 4.608 4.740 -0.004 0.000 0.253 216 N C -1.147 174.364 175.510 0.002 0.000 1.024 216 N CA 1.163 54.194 53.050 -0.032 0.000 0.726 216 N CB -1.568 36.906 38.487 -0.022 0.000 0.908 216 N HN 0.449 nan 8.380 nan 0.000 0.542 217 T N 0.703 115.273 114.554 0.026 0.000 2.812 217 T HA 0.437 4.785 4.350 -0.004 0.000 0.282 217 T C -0.033 174.672 174.700 0.008 0.000 0.990 217 T CA -0.650 61.471 62.100 0.036 0.000 0.960 217 T CB 1.809 70.726 68.868 0.082 0.000 0.948 217 T HN 0.046 nan 8.240 nan 0.000 0.438 218 K N 2.230 122.619 120.400 -0.018 0.000 2.345 218 K HA 0.723 5.041 4.320 -0.004 0.000 0.255 218 K C -1.314 175.254 176.600 -0.054 0.000 0.934 218 K CA -0.798 55.465 56.287 -0.041 0.000 0.801 218 K CB 2.338 34.812 32.500 -0.043 0.000 1.137 218 K HN 0.286 nan 8.250 nan 0.000 0.424 219 V N 2.925 122.793 119.914 -0.078 0.000 2.531 219 V HA 0.262 4.379 4.120 -0.004 0.000 0.301 219 V C -1.029 174.998 176.094 -0.112 0.000 1.034 219 V CA -0.899 61.346 62.300 -0.092 0.000 0.865 219 V CB 1.961 33.718 31.823 -0.109 0.000 0.995 219 V HN 0.731 nan 8.190 nan 0.000 0.424 220 D N 3.967 124.309 120.400 -0.098 0.000 2.425 220 D HA 0.467 5.105 4.640 -0.004 0.000 0.240 220 D C -0.536 175.710 176.300 -0.091 0.000 1.080 220 D CA -0.502 53.434 54.000 -0.107 0.000 0.836 220 D CB 2.537 43.289 40.800 -0.079 0.000 1.125 220 D HN 0.414 nan 8.370 nan 0.000 0.525 221 K N 1.941 122.275 120.400 -0.110 0.000 2.463 221 K HA 0.256 4.574 4.320 -0.004 0.000 0.255 221 K C -0.714 175.875 176.600 -0.019 0.000 0.942 221 K CA -0.733 55.516 56.287 -0.063 0.000 0.814 221 K CB 1.570 34.027 32.500 -0.072 0.000 1.122 221 K HN 0.170 nan 8.250 nan 0.000 0.425 222 R N 3.869 124.385 120.500 0.027 0.000 2.340 222 R HA 0.335 4.673 4.340 -0.004 0.000 0.300 222 R C -0.683 175.697 176.300 0.132 0.000 1.069 222 R CA -0.420 55.733 56.100 0.089 0.000 0.984 222 R CB 0.630 30.971 30.300 0.069 0.000 1.003 222 R HN 0.473 nan 8.270 nan 0.000 0.459 227 L N 0.000 121.271 121.223 0.080 0.000 2.949 227 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 227 L CA 0.000 54.874 54.840 0.056 0.000 0.813 227 L CB 0.000 42.086 42.059 0.045 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502