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 2vxv_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGTE VKKPGESLKI ScKGSGYTVT SYWIGWVRQM PGKGLEWMGF DATA SEQUENCE IPGDSETRYS PTFQGQVTIS ADKSFNTAFL QLKASDTAMY YcARVGSGWF DATA SEQUENCE DIWGQGTMVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.607 176.600 0.012 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 V N 5.155 125.063 119.914 -0.010 0.000 2.439 2 V HA 0.259 4.340 4.120 -0.066 0.000 0.271 2 V C 0.066 176.150 176.094 -0.016 0.000 1.040 2 V CA 0.477 62.773 62.300 -0.006 0.000 1.002 2 V CB 0.486 32.231 31.823 -0.131 0.000 1.000 2 V HN 0.620 nan 8.190 nan 0.000 0.477 3 Q N 5.044 124.875 119.800 0.052 0.000 2.482 3 Q HA 0.765 5.065 4.340 -0.066 0.000 0.286 3 Q C -1.960 174.084 176.000 0.075 0.000 1.007 3 Q CA -1.086 54.737 55.803 0.034 0.000 0.801 3 Q CB 2.504 31.259 28.738 0.028 0.000 1.455 3 Q HN 0.504 nan 8.270 nan 0.000 0.398 4 L N 1.434 122.678 121.223 0.036 0.000 2.356 4 L HA 0.682 4.982 4.340 -0.066 0.000 0.277 4 L C -1.068 175.815 176.870 0.022 0.000 0.996 4 L CA -1.162 53.693 54.840 0.025 0.000 0.822 4 L CB 2.257 44.300 42.059 -0.026 0.000 1.256 4 L HN 0.479 nan 8.230 nan 0.000 0.413 5 V N 3.231 123.154 119.914 0.014 0.000 2.378 5 V HA 0.360 4.441 4.120 -0.066 0.000 0.288 5 V C -0.192 175.916 176.094 0.023 0.000 1.016 5 V CA -0.618 61.695 62.300 0.022 0.000 0.840 5 V CB 1.652 33.485 31.823 0.016 0.000 0.994 5 V HN 0.747 nan 8.190 nan 0.000 0.431 6 Q N 1.860 121.688 119.800 0.047 0.000 2.205 6 Q HA 0.538 4.838 4.340 -0.066 0.000 0.249 6 Q C 0.358 176.402 176.000 0.073 0.000 0.948 6 Q CA -0.524 55.325 55.803 0.076 0.000 0.895 6 Q CB 1.885 30.689 28.738 0.109 0.000 1.249 6 Q HN 0.887 nan 8.270 nan 0.000 0.458 7 S N -0.182 115.575 115.700 0.095 0.000 2.608 7 S HA 0.441 4.871 4.470 -0.066 0.000 0.261 7 S C 0.473 175.112 174.600 0.064 0.000 1.314 7 S CA -0.545 57.701 58.200 0.076 0.000 0.992 7 S CB 0.636 63.892 63.200 0.093 0.000 0.935 7 S HN 0.695 nan 8.310 nan 0.000 0.564 8 G N -0.172 108.655 108.800 0.045 0.000 2.580 8 G HA2 0.454 4.374 3.960 -0.066 0.000 0.278 8 G HA3 0.454 4.374 3.960 -0.066 0.000 0.278 8 G C -0.271 174.648 174.900 0.032 0.000 1.212 8 G CA -0.764 44.356 45.100 0.032 0.000 0.939 8 G HN 0.787 nan 8.290 nan 0.000 0.513 9 T N 1.394 115.960 114.554 0.019 0.000 2.934 9 T HA 0.162 4.473 4.350 -0.066 0.000 0.306 9 T C -0.066 174.645 174.700 0.018 0.000 1.042 9 T CA 0.560 62.670 62.100 0.016 0.000 1.145 9 T CB 0.446 69.311 68.868 -0.004 0.000 0.982 9 T HN 0.371 nan 8.240 nan 0.000 0.544 10 E N 1.932 122.151 120.200 0.031 0.000 2.199 10 E HA 0.509 4.820 4.350 -0.066 0.000 0.269 10 E C -0.998 175.628 176.600 0.044 0.000 0.899 10 E CA -0.691 55.729 56.400 0.034 0.000 0.772 10 E CB 2.380 32.102 29.700 0.037 0.000 1.155 10 E HN 0.278 nan 8.360 nan 0.000 0.408 11 V N 3.773 123.717 119.914 0.050 0.000 2.443 11 V HA 0.385 4.466 4.120 -0.066 0.000 0.293 11 V C -0.203 175.959 176.094 0.113 0.000 1.021 11 V CA -0.792 61.561 62.300 0.088 0.000 0.848 11 V CB 1.455 33.312 31.823 0.056 0.000 0.998 11 V HN 0.448 nan 8.190 nan 0.000 0.424 12 K N 3.152 123.629 120.400 0.129 0.000 2.433 12 K HA 0.680 4.961 4.320 -0.066 0.000 0.252 12 K C -0.995 175.669 176.600 0.106 0.000 1.015 12 K CA -0.959 55.387 56.287 0.098 0.000 0.860 12 K CB 2.713 35.250 32.500 0.062 0.000 1.359 12 K HN 0.434 nan 8.250 nan 0.000 0.452 13 K N 1.420 121.861 120.400 0.067 0.000 2.156 13 K HA 0.420 4.701 4.320 -0.066 0.000 0.254 13 K C -2.497 174.119 176.600 0.028 0.000 0.950 13 K CA -1.975 54.337 56.287 0.043 0.000 0.849 13 K CB 1.058 33.574 32.500 0.026 0.000 1.100 13 K HN 0.208 nan 8.250 nan 0.000 0.434 14 P HA -0.088 nan 4.420 nan 0.000 0.264 14 P C 0.654 177.956 177.300 0.004 0.000 1.183 14 P CA 0.997 64.103 63.100 0.010 0.000 0.763 14 P CB 0.389 32.090 31.700 0.001 0.000 0.807 15 G N 1.511 110.312 108.800 0.002 0.000 2.241 15 G HA2 -0.224 3.696 3.960 -0.066 0.000 0.244 15 G HA3 -0.224 3.696 3.960 -0.066 0.000 0.244 15 G C 0.107 175.005 174.900 -0.004 0.000 0.998 15 G CA -0.278 44.820 45.100 -0.003 0.000 0.621 15 G HN 0.554 nan 8.290 nan 0.000 0.519 16 E N 1.287 121.488 120.200 0.001 0.000 2.390 16 E HA 0.480 4.790 4.350 -0.066 0.000 0.261 16 E C 0.869 177.463 176.600 -0.010 0.000 1.076 16 E CA 0.303 56.702 56.400 -0.001 0.000 0.905 16 E CB 0.851 30.556 29.700 0.008 0.000 0.984 16 E HN 0.536 nan 8.360 nan 0.000 0.427 17 S N 1.631 117.321 115.700 -0.016 0.000 2.652 17 S HA 0.611 5.042 4.470 -0.066 0.000 0.270 17 S C -0.589 173.992 174.600 -0.032 0.000 1.243 17 S CA -0.878 57.305 58.200 -0.029 0.000 0.999 17 S CB 1.075 64.256 63.200 -0.032 0.000 0.973 17 S HN 0.341 nan 8.310 nan 0.000 0.544 18 L N 0.279 121.471 121.223 -0.051 0.000 2.549 18 L HA 0.632 4.933 4.340 -0.066 0.000 0.259 18 L C -1.317 175.504 176.870 -0.083 0.000 0.934 18 L CA -0.344 54.461 54.840 -0.058 0.000 0.865 18 L CB 2.007 44.027 42.059 -0.065 0.000 1.352 18 L HN 0.978 nan 8.230 nan 0.000 0.410 19 K N 5.825 126.188 120.400 -0.062 0.000 2.507 19 K HA 0.727 5.007 4.320 -0.066 0.000 0.252 19 K C -1.286 175.323 176.600 0.014 0.000 0.943 19 K CA -0.672 55.586 56.287 -0.049 0.000 0.808 19 K CB 1.299 33.759 32.500 -0.066 0.000 1.142 19 K HN 0.730 nan 8.250 nan 0.000 0.426 20 I N 0.205 120.775 120.570 -0.000 0.000 2.750 20 I HA 0.626 4.757 4.170 -0.066 0.000 0.308 20 I C -0.437 175.818 176.117 0.229 0.000 1.016 20 I CA -0.704 60.640 61.300 0.072 0.000 1.098 20 I CB 2.124 40.115 38.000 -0.016 0.000 1.279 20 I HN 0.609 nan 8.210 nan 0.000 0.454 21 S N 3.060 118.918 115.700 0.263 0.000 2.634 21 S HA 0.723 5.154 4.470 -0.066 0.000 0.296 21 S C -0.969 173.744 174.600 0.189 0.000 1.104 21 S CA -0.728 57.583 58.200 0.186 0.000 0.920 21 S CB 1.712 64.971 63.200 0.098 0.000 1.111 21 S HN 1.015 nan 8.310 nan 0.000 0.493 22 c N 2.034 120.650 118.600 0.027 0.000 2.522 22 c HA 0.680 5.211 4.570 -0.066 0.000 0.344 22 c C -0.817 173.205 174.090 -0.113 0.000 1.104 22 c CA -0.441 55.860 56.329 -0.047 0.000 1.317 22 c CB -0.098 42.285 42.510 -0.211 0.000 1.896 22 c HN 1.077 nan 8.230 nan 0.000 0.443 23 K N 4.096 124.454 120.400 -0.070 0.000 2.235 23 K HA 0.642 4.922 4.320 -0.066 0.000 0.266 23 K C 0.375 176.959 176.600 -0.027 0.000 0.980 23 K CA -0.115 56.136 56.287 -0.061 0.000 0.849 23 K CB 1.307 33.782 32.500 -0.042 0.000 1.098 23 K HN 0.913 nan 8.250 nan 0.000 0.445 24 G N 1.624 110.403 108.800 -0.035 0.000 2.377 24 G HA2 0.417 4.338 3.960 -0.066 0.000 0.299 24 G HA3 0.417 4.338 3.960 -0.066 0.000 0.299 24 G C -0.879 173.975 174.900 -0.075 0.000 1.150 24 G CA -0.456 44.648 45.100 0.006 0.000 0.847 24 G HN 0.651 nan 8.290 nan 0.000 0.501 25 S N -0.485 115.225 115.700 0.016 0.000 2.607 25 S HA 0.707 5.138 4.470 -0.066 0.000 0.273 25 S C 0.595 175.245 174.600 0.084 0.000 1.148 25 S CA 0.143 58.333 58.200 -0.016 0.000 0.833 25 S CB 1.605 64.805 63.200 0.000 0.000 1.130 25 S HN 2.378 nan 8.310 nan 0.000 0.470 26 G N 0.040 108.863 108.800 0.038 0.000 2.162 26 G HA2 -0.145 3.776 3.960 -0.066 0.000 0.260 26 G HA3 -0.145 3.776 3.960 -0.066 0.000 0.260 26 G C -0.265 174.731 174.900 0.160 0.000 0.976 26 G CA 1.147 46.297 45.100 0.082 0.000 0.655 26 G HN 2.133 nan 8.290 nan 0.000 0.533 27 Y N -2.675 117.599 120.300 -0.043 0.000 2.725 27 Y HA 0.700 5.210 4.550 -0.067 0.000 0.333 27 Y C -0.155 175.752 175.900 0.012 0.000 1.242 27 Y CA -0.926 57.155 58.100 -0.032 0.000 1.059 27 Y CB 0.320 38.707 38.460 -0.123 0.000 1.306 27 Y HN 0.142 nan 8.280 nan 0.000 0.454 28 T N 2.257 116.836 114.554 0.042 0.000 2.863 28 T HA 0.228 4.538 4.350 -0.066 0.000 0.299 28 T C 1.060 175.692 174.700 -0.113 0.000 0.973 28 T CA -0.294 61.783 62.100 -0.037 0.000 0.994 28 T CB 0.436 69.365 68.868 0.101 0.000 0.961 28 T HN 0.629 nan 8.240 nan 0.000 0.552 29 V N 3.431 123.080 119.914 -0.442 0.000 2.490 29 V HA -0.149 3.931 4.120 -0.066 0.000 0.250 29 V C 2.727 178.803 176.094 -0.030 0.000 1.061 29 V CA 2.131 64.186 62.300 -0.409 0.000 1.064 29 V CB -0.906 30.672 31.823 -0.409 0.000 0.670 29 V HN 0.973 nan 8.190 nan 0.000 0.461 30 T N -3.757 110.772 114.554 -0.042 0.000 3.148 30 T HA 0.019 4.329 4.350 -0.066 0.000 0.253 30 T C 1.472 176.149 174.700 -0.039 0.000 1.134 30 T CA 0.954 63.029 62.100 -0.043 0.000 1.051 30 T CB 0.054 68.885 68.868 -0.061 0.000 0.959 30 T HN 0.352 nan 8.240 nan 0.000 0.525 31 S N -0.013 115.718 115.700 0.051 0.000 2.540 31 S HA 0.352 4.782 4.470 -0.066 0.000 0.218 31 S C -0.733 173.746 174.600 -0.201 0.000 0.977 31 S CA -0.532 57.624 58.200 -0.073 0.000 0.918 31 S CB 0.006 63.151 63.200 -0.092 0.000 0.806 31 S HN 0.612 nan 8.310 nan 0.000 0.496 32 Y N -0.774 119.551 120.300 0.041 0.000 2.512 32 Y HA 0.469 4.980 4.550 -0.065 0.000 0.348 32 Y C -0.648 175.271 175.900 0.033 0.000 0.990 32 Y CA -1.915 56.238 58.100 0.087 0.000 1.033 32 Y CB 0.666 39.232 38.460 0.176 0.000 1.259 32 Y HN 0.109 nan 8.280 nan 0.000 0.461 33 W N 3.388 124.775 121.300 0.146 0.000 2.150 33 W HA 0.482 5.102 4.660 -0.067 0.000 0.341 33 W C -0.581 176.030 176.519 0.152 0.000 1.276 33 W CA -0.147 57.261 57.345 0.104 0.000 1.238 33 W CB 0.394 29.826 29.460 -0.047 0.000 1.128 33 W HN 0.080 nan 8.180 nan 0.000 0.581 34 I N 2.486 123.309 120.570 0.421 0.000 2.465 34 I HA 0.423 4.553 4.170 -0.066 0.000 0.291 34 I C 0.515 176.853 176.117 0.369 0.000 1.014 34 I CA -0.643 60.807 61.300 0.249 0.000 1.093 34 I CB 0.836 38.865 38.000 0.047 0.000 1.267 34 I HN 0.521 nan 8.210 nan 0.000 0.431 35 G N 4.571 113.574 108.800 0.339 0.000 2.417 35 G HA2 0.543 4.463 3.960 -0.066 0.000 0.334 35 G HA3 0.543 4.463 3.960 -0.066 0.000 0.334 35 G C -1.923 172.852 174.900 -0.207 0.000 1.150 35 G CA -0.393 44.889 45.100 0.303 0.000 0.923 35 G HN 0.526 nan 8.290 nan 0.000 0.485 36 W N 0.611 121.895 121.300 -0.027 0.000 2.573 36 W HA 0.569 5.188 4.660 -0.068 0.000 0.326 36 W C -0.549 175.906 176.519 -0.106 0.000 1.049 36 W CA -0.625 56.676 57.345 -0.074 0.000 1.220 36 W CB 2.507 31.917 29.460 -0.085 0.000 1.373 36 W HN 0.283 nan 8.180 nan 0.000 0.507 37 V N 3.696 123.748 119.914 0.229 0.000 2.638 37 V HA 0.467 4.548 4.120 -0.066 0.000 0.306 37 V C -0.368 175.845 176.094 0.199 0.000 1.052 37 V CA -1.335 61.070 62.300 0.174 0.000 0.885 37 V CB 1.719 33.660 31.823 0.197 0.000 0.999 37 V HN 0.519 nan 8.190 nan 0.000 0.424 38 R N 3.194 123.726 120.500 0.054 0.000 2.474 38 R HA 0.624 4.925 4.340 -0.066 0.000 0.295 38 R C -0.620 175.664 176.300 -0.026 0.000 0.980 38 R CA -0.465 55.567 56.100 -0.114 0.000 0.934 38 R CB 1.288 31.540 30.300 -0.080 0.000 1.101 38 R HN 0.800 nan 8.270 nan 0.000 0.469 39 Q N 5.371 125.094 119.800 -0.128 0.000 2.414 39 Q HA 0.237 4.538 4.340 -0.066 0.000 0.256 39 Q C -0.992 174.964 176.000 -0.074 0.000 0.974 39 Q CA -0.413 55.383 55.803 -0.011 0.000 0.723 39 Q CB 1.306 30.111 28.738 0.111 0.000 1.281 39 Q HN 0.621 nan 8.270 nan 0.000 0.470 40 M N 3.384 122.969 119.600 -0.025 0.000 2.226 40 M HA 0.306 4.747 4.480 -0.066 0.000 0.324 40 M C -2.053 174.254 176.300 0.012 0.000 1.112 40 M CA -1.533 53.760 55.300 -0.011 0.000 1.176 40 M CB 0.390 33.008 32.600 0.029 0.000 1.430 40 M HN 0.414 nan 8.290 nan 0.000 0.462 41 P HA 0.045 nan 4.420 nan 0.000 0.263 41 P C 0.457 177.783 177.300 0.042 0.000 1.195 41 P CA 0.821 63.945 63.100 0.039 0.000 0.762 41 P CB 0.270 32.006 31.700 0.059 0.000 0.799 42 G N 1.542 110.367 108.800 0.042 0.000 2.162 42 G HA2 -0.224 3.697 3.960 -0.066 0.000 0.260 42 G HA3 -0.224 3.697 3.960 -0.066 0.000 0.260 42 G C 0.267 175.190 174.900 0.039 0.000 0.976 42 G CA 0.112 45.237 45.100 0.040 0.000 0.655 42 G HN 0.474 nan 8.290 nan 0.000 0.533 43 K N -0.084 120.340 120.400 0.041 0.000 2.316 43 K HA 0.754 5.034 4.320 -0.066 0.000 0.234 43 K C 1.016 177.647 176.600 0.051 0.000 1.054 43 K CA -0.065 56.250 56.287 0.046 0.000 0.879 43 K CB 0.671 33.201 32.500 0.050 0.000 1.252 43 K HN 0.312 nan 8.250 nan 0.000 0.471 44 G N -0.031 108.806 108.800 0.061 0.000 2.510 44 G HA2 0.483 4.403 3.960 -0.066 0.000 0.280 44 G HA3 0.483 4.403 3.960 -0.066 0.000 0.280 44 G C -0.481 174.475 174.900 0.094 0.000 1.386 44 G CA -0.727 44.415 45.100 0.069 0.000 1.047 44 G HN 0.276 nan 8.290 nan 0.000 0.527 45 L N 0.057 121.348 121.223 0.112 0.000 2.312 45 L HA 0.422 4.722 4.340 -0.066 0.000 0.281 45 L C -0.188 176.798 176.870 0.193 0.000 1.070 45 L CA -0.177 54.758 54.840 0.157 0.000 0.805 45 L CB 1.233 43.394 42.059 0.170 0.000 1.174 45 L HN 0.493 nan 8.230 nan 0.000 0.434 46 E N 2.048 122.373 120.200 0.208 0.000 2.224 46 E HA 0.151 4.462 4.350 -0.066 0.000 0.265 46 E C -1.538 175.202 176.600 0.232 0.000 0.878 46 E CA -0.713 55.837 56.400 0.250 0.000 0.759 46 E CB 2.081 31.951 29.700 0.283 0.000 1.164 46 E HN 0.418 nan 8.360 nan 0.000 0.414 47 W N 5.488 126.851 121.300 0.105 0.000 2.304 47 W HA 0.174 4.794 4.660 -0.066 0.000 0.313 47 W C 0.036 176.502 176.519 -0.088 0.000 1.323 47 W CA -0.030 57.320 57.345 0.009 0.000 1.223 47 W CB 0.513 30.004 29.460 0.051 0.000 1.237 47 W HN 0.692 nan 8.180 nan 0.000 0.535 48 M N 4.577 123.678 119.600 -0.832 0.000 2.557 48 M HA 0.370 4.811 4.480 -0.066 0.000 0.262 48 M C 1.022 176.693 176.300 -1.049 0.000 1.168 48 M CA 1.127 55.775 55.300 -1.087 0.000 1.194 48 M CB 0.029 32.099 32.600 -0.884 0.000 1.311 48 M HN 0.537 nan 8.290 nan 0.000 0.489 49 G N -0.472 107.729 108.800 -0.999 0.000 2.368 49 G HA2 0.496 4.416 3.960 -0.066 0.000 0.293 49 G HA3 0.496 4.416 3.960 -0.066 0.000 0.293 49 G C -2.095 172.751 174.900 -0.091 0.000 1.467 49 G CA -0.875 43.880 45.100 -0.575 0.000 0.804 49 G HN 0.019 nan 8.290 nan 0.000 0.535 50 F N -0.358 119.824 119.950 0.386 0.000 2.522 50 F HA 0.849 5.336 4.527 -0.066 0.000 0.324 50 F C 0.607 176.645 175.800 0.398 0.000 1.077 50 F CA -0.755 57.507 58.000 0.436 0.000 0.944 50 F CB 2.253 41.466 39.000 0.356 0.000 1.175 50 F HN 0.567 nan 8.300 nan 0.000 0.468 51 I N 1.320 122.288 120.570 0.663 0.000 4.020 51 I HA 0.521 4.652 4.170 -0.066 0.000 0.256 51 I C -2.253 174.023 176.117 0.265 0.000 1.058 51 I CA -1.909 59.658 61.300 0.445 0.000 1.397 51 I CB 2.672 40.834 38.000 0.270 0.000 1.298 51 I HN 0.324 nan 8.210 nan 0.000 0.416 52 P HA 0.248 nan 4.420 nan 0.000 0.392 52 P C 0.738 177.989 177.300 -0.082 0.000 1.177 52 P CA 0.353 63.418 63.100 -0.058 0.000 1.405 52 P CB 0.905 32.591 31.700 -0.023 0.000 1.457 53 G N 1.614 110.336 108.800 -0.130 0.000 2.462 53 G HA2 -0.203 3.717 3.960 -0.066 0.000 0.220 53 G HA3 -0.203 3.717 3.960 -0.066 0.000 0.220 53 G C 0.667 175.510 174.900 -0.095 0.000 1.121 53 G CA 1.614 46.647 45.100 -0.111 0.000 0.758 53 G HN 0.368 nan 8.290 nan 0.000 0.559 54 D N -3.521 116.812 120.400 -0.111 0.000 2.530 54 D HA 0.152 4.753 4.640 -0.066 0.000 0.253 54 D C 0.910 177.186 176.300 -0.039 0.000 1.338 54 D CA 0.446 54.404 54.000 -0.069 0.000 0.806 54 D CB -0.316 40.442 40.800 -0.069 0.000 1.160 54 D HN -0.014 nan 8.370 nan 0.000 0.514 55 S N -0.275 115.402 115.700 -0.039 0.000 3.380 55 S HA -0.261 4.170 4.470 -0.066 0.000 0.300 55 S C 0.269 174.897 174.600 0.048 0.000 1.255 55 S CA 0.883 59.095 58.200 0.020 0.000 0.963 55 S CB -1.715 61.515 63.200 0.051 0.000 1.106 55 S HN 0.714 nan 8.310 nan 0.000 0.629 56 E N 1.983 122.188 120.200 0.007 0.000 2.415 56 E HA 0.240 4.551 4.350 -0.066 0.000 0.263 56 E C 0.476 177.215 176.600 0.232 0.000 0.995 56 E CA 0.788 57.252 56.400 0.106 0.000 0.915 56 E CB 0.495 30.251 29.700 0.093 0.000 0.951 56 E HN 0.470 nan 8.360 nan 0.000 0.449 57 T N 2.643 117.366 114.554 0.282 0.000 2.887 57 T HA 0.590 4.900 4.350 -0.066 0.000 0.288 57 T C -0.420 174.468 174.700 0.312 0.000 1.021 57 T CA -1.187 61.072 62.100 0.266 0.000 1.000 57 T CB 1.469 70.384 68.868 0.078 0.000 1.034 57 T HN 0.335 nan 8.240 nan 0.000 0.467 58 R N 2.268 122.944 120.500 0.294 0.000 2.467 58 R HA 0.274 4.575 4.340 -0.066 0.000 0.299 58 R C -1.456 174.996 176.300 0.253 0.000 1.120 58 R CA -0.522 55.778 56.100 0.332 0.000 0.940 58 R CB 0.892 31.408 30.300 0.360 0.000 1.161 58 R HN 0.713 nan 8.270 nan 0.000 0.506 59 Y N 0.505 120.913 120.300 0.180 0.000 2.301 59 Y HA 0.139 4.649 4.550 -0.066 0.000 0.325 59 Y C 1.443 177.230 175.900 -0.189 0.000 1.203 59 Y CA 0.306 58.387 58.100 -0.031 0.000 1.255 59 Y CB 1.220 39.679 38.460 -0.001 0.000 1.232 59 Y HN 0.421 nan 8.280 nan 0.000 0.501 60 S N 3.469 118.853 115.700 -0.527 0.000 2.562 60 S HA 0.081 4.512 4.470 -0.066 0.000 0.281 60 S C -1.554 173.038 174.600 -0.013 0.000 1.333 60 S CA -1.254 56.650 58.200 -0.493 0.000 1.052 60 S CB 0.618 63.444 63.200 -0.622 0.000 0.884 60 S HN 0.462 nan 8.310 nan 0.000 0.506 61 P HA -0.062 nan 4.420 nan 0.000 0.218 61 P C 1.347 178.640 177.300 -0.012 0.000 1.148 61 P CA 1.335 64.465 63.100 0.051 0.000 0.822 61 P CB -0.310 31.435 31.700 0.074 0.000 0.784 62 T N -1.515 113.019 114.554 -0.034 0.000 2.833 62 T HA -0.078 4.232 4.350 -0.066 0.000 0.269 62 T C 1.116 175.559 174.700 -0.429 0.000 1.054 62 T CA 1.282 63.241 62.100 -0.235 0.000 1.135 62 T CB -0.636 68.049 68.868 -0.305 0.000 0.869 62 T HN 0.093 nan 8.240 nan 0.000 0.466 63 F N 0.173 120.077 119.950 -0.076 0.000 2.720 63 F HA 0.347 4.834 4.527 -0.066 0.000 0.301 63 F C 0.984 176.725 175.800 -0.099 0.000 1.103 63 F CA -0.851 57.111 58.000 -0.064 0.000 1.291 63 F CB 0.018 38.983 39.000 -0.058 0.000 1.086 63 F HN -0.039 nan 8.300 nan 0.000 0.592 64 Q N 0.951 120.752 119.800 0.001 0.000 2.269 64 Q HA 0.287 4.588 4.340 -0.066 0.000 0.300 64 Q C 1.289 177.155 176.000 -0.224 0.000 1.070 64 Q CA 1.371 57.036 55.803 -0.229 0.000 0.957 64 Q CB 0.370 29.037 28.738 -0.117 0.000 1.131 64 Q HN 0.547 nan 8.270 nan 0.000 0.377 65 G N 3.310 111.915 108.800 -0.326 0.000 2.184 65 G HA2 -0.282 3.639 3.960 -0.066 0.000 0.264 65 G HA3 -0.282 3.639 3.960 -0.066 0.000 0.264 65 G C 0.578 175.405 174.900 -0.122 0.000 0.975 65 G CA 0.542 45.525 45.100 -0.195 0.000 0.642 65 G HN 0.622 nan 8.290 nan 0.000 0.536 66 Q N -0.694 119.052 119.800 -0.090 0.000 2.392 66 Q HA 0.399 4.699 4.340 -0.066 0.000 0.219 66 Q C 1.265 177.269 176.000 0.007 0.000 0.895 66 Q CA 1.431 57.217 55.803 -0.030 0.000 0.929 66 Q CB 0.764 29.497 28.738 -0.009 0.000 1.077 66 Q HN 1.304 nan 8.270 nan 0.000 0.532 67 V N -3.143 116.780 119.914 0.015 0.000 3.159 67 V HA 0.770 4.850 4.120 -0.066 0.000 0.308 67 V C -0.704 175.419 176.094 0.049 0.000 1.190 67 V CA -0.879 61.433 62.300 0.021 0.000 1.037 67 V CB 2.073 33.920 31.823 0.039 0.000 1.060 67 V HN -0.120 nan 8.190 nan 0.000 0.437 68 T N 2.789 117.370 114.554 0.046 0.000 2.812 68 T HA 0.709 5.019 4.350 -0.066 0.000 0.282 68 T C -0.444 174.320 174.700 0.106 0.000 0.990 68 T CA -0.092 62.089 62.100 0.135 0.000 0.960 68 T CB 1.072 69.977 68.868 0.063 0.000 0.948 68 T HN 0.648 nan 8.240 nan 0.000 0.438 69 I N 3.453 124.146 120.570 0.206 0.000 2.359 69 I HA 0.539 4.669 4.170 -0.066 0.000 0.294 69 I C 0.542 176.761 176.117 0.170 0.000 0.987 69 I CA -0.330 61.020 61.300 0.084 0.000 1.225 69 I CB 1.401 39.397 38.000 -0.007 0.000 1.366 69 I HN 0.715 nan 8.210 nan 0.000 0.466 70 S N 4.644 120.486 115.700 0.237 0.000 2.720 70 S HA 0.970 5.401 4.470 -0.066 0.000 0.287 70 S C -0.936 173.897 174.600 0.390 0.000 1.168 70 S CA -0.794 57.567 58.200 0.268 0.000 0.832 70 S CB 2.381 65.703 63.200 0.203 0.000 1.166 70 S HN 0.807 nan 8.310 nan 0.000 0.493 71 A N 0.258 123.283 122.820 0.341 0.000 2.574 71 A HA 0.725 5.005 4.320 -0.066 0.000 0.297 71 A C -2.000 175.762 177.584 0.296 0.000 1.062 71 A CA -0.487 51.739 52.037 0.314 0.000 0.686 71 A CB 1.780 20.873 19.000 0.155 0.000 1.285 71 A HN 0.780 nan 8.150 nan 0.000 0.403 72 D N 1.536 122.131 120.400 0.325 0.000 2.454 72 D HA 0.214 4.814 4.640 -0.066 0.000 0.247 72 D C 0.904 177.233 176.300 0.049 0.000 1.129 72 D CA -0.357 53.749 54.000 0.176 0.000 0.877 72 D CB 1.236 42.197 40.800 0.269 0.000 1.082 72 D HN 0.629 nan 8.370 nan 0.000 0.537 73 K N 0.990 121.379 120.400 -0.017 0.000 2.283 73 K HA -0.123 4.158 4.320 -0.066 0.000 0.202 73 K C 1.439 177.995 176.600 -0.074 0.000 1.048 73 K CA 1.107 57.370 56.287 -0.040 0.000 0.948 73 K CB -0.054 32.418 32.500 -0.048 0.000 0.742 73 K HN 0.189 nan 8.250 nan 0.000 0.458 74 S N 0.234 115.829 115.700 -0.175 0.000 2.442 74 S HA -0.085 4.345 4.470 -0.066 0.000 0.236 74 S C 1.125 175.663 174.600 -0.104 0.000 1.007 74 S CA 0.385 58.446 58.200 -0.232 0.000 0.965 74 S CB -0.360 62.590 63.200 -0.417 0.000 0.773 74 S HN 0.335 nan 8.310 nan 0.000 0.504 75 F N 1.508 121.474 119.950 0.027 0.000 2.653 75 F HA 0.467 4.955 4.527 -0.064 0.000 0.304 75 F C 0.691 176.475 175.800 -0.027 0.000 1.092 75 F CA -1.550 56.462 58.000 0.020 0.000 1.279 75 F CB -1.003 38.042 39.000 0.074 0.000 1.044 75 F HN 0.052 nan 8.300 nan 0.000 0.564 76 N N 1.161 119.919 118.700 0.097 0.000 2.727 76 N HA -0.183 4.517 4.740 -0.066 0.000 0.249 76 N C -0.479 175.012 175.510 -0.030 0.000 1.048 76 N CA 1.137 54.180 53.050 -0.011 0.000 0.714 76 N CB -1.457 36.992 38.487 -0.063 0.000 0.959 76 N HN 0.148 nan 8.380 nan 0.000 0.544 77 T N -0.418 114.123 114.554 -0.022 0.000 2.886 77 T HA 0.749 5.060 4.350 -0.066 0.000 0.292 77 T C -0.015 174.507 174.700 -0.297 0.000 1.012 77 T CA -0.267 61.719 62.100 -0.189 0.000 0.982 77 T CB 2.269 70.993 68.868 -0.240 0.000 1.018 77 T HN 0.323 nan 8.240 nan 0.000 0.451 78 A N 2.564 125.204 122.820 -0.300 0.000 2.311 78 A HA 0.977 5.257 4.320 -0.066 0.000 0.334 78 A C -1.331 176.146 177.584 -0.178 0.000 1.139 78 A CA -0.597 51.384 52.037 -0.094 0.000 0.830 78 A CB 0.691 19.778 19.000 0.145 0.000 1.234 78 A HN 0.692 nan 8.150 nan 0.000 0.483 79 F N -0.528 119.658 119.950 0.392 0.000 2.613 79 F HA 0.673 5.159 4.527 -0.067 0.000 0.314 79 F C -0.584 175.122 175.800 -0.158 0.000 1.075 79 F CA -0.761 57.354 58.000 0.191 0.000 0.945 79 F CB 2.209 41.254 39.000 0.074 0.000 1.310 79 F HN 0.444 nan 8.300 nan 0.000 0.467 80 L N 1.967 122.977 121.223 -0.355 0.000 2.410 80 L HA 0.586 4.887 4.340 -0.066 0.000 0.270 80 L C -1.358 175.299 176.870 -0.356 0.000 0.983 80 L CA -0.244 54.182 54.840 -0.690 0.000 0.822 80 L CB 1.966 43.127 42.059 -1.497 0.000 1.285 80 L HN 0.655 nan 8.230 nan 0.000 0.409 81 Q N 5.244 124.900 119.800 -0.241 0.000 2.305 81 Q HA 0.789 5.090 4.340 -0.066 0.000 0.271 81 Q C -1.763 174.157 176.000 -0.133 0.000 1.046 81 Q CA -0.618 55.092 55.803 -0.154 0.000 0.798 81 Q CB 2.844 31.526 28.738 -0.094 0.000 1.286 81 Q HN 0.629 nan 8.270 nan 0.000 0.435 82 L N 1.271 122.490 121.223 -0.007 0.000 2.518 82 L HA 0.578 4.879 4.340 -0.066 0.000 0.257 82 L C -1.178 175.700 176.870 0.014 0.000 0.980 82 L CA -0.824 54.019 54.840 0.005 0.000 0.837 82 L CB 2.630 44.696 42.059 0.012 0.000 1.410 82 L HN 0.394 nan 8.230 nan 0.000 0.410 83 K N 0.103 120.519 120.400 0.027 0.000 2.328 83 K HA 0.631 4.912 4.320 -0.066 0.000 0.246 83 K C 0.477 177.104 176.600 0.044 0.000 0.955 83 K CA -0.437 55.866 56.287 0.027 0.000 0.817 83 K CB 2.187 34.700 32.500 0.023 0.000 1.208 83 K HN 0.659 nan 8.250 nan 0.000 0.432 84 A N 0.889 123.731 122.820 0.036 0.000 1.978 84 A HA -0.180 4.100 4.320 -0.066 0.000 0.220 84 A C 1.870 179.492 177.584 0.063 0.000 1.170 84 A CA 2.301 54.367 52.037 0.048 0.000 0.636 84 A CB -0.782 18.233 19.000 0.026 0.000 0.810 84 A HN 0.761 nan 8.150 nan 0.000 0.448 85 S N -0.227 115.505 115.700 0.053 0.000 2.547 85 S HA -0.099 4.332 4.470 -0.066 0.000 0.235 85 S C 0.770 175.429 174.600 0.098 0.000 0.980 85 S CA 1.067 59.304 58.200 0.062 0.000 0.941 85 S CB -0.333 62.892 63.200 0.041 0.000 0.763 85 S HN 0.541 nan 8.310 nan 0.000 0.532 86 D N 1.760 122.230 120.400 0.118 0.000 2.349 86 D HA 0.054 4.654 4.640 -0.066 0.000 0.224 86 D C -0.055 176.386 176.300 0.234 0.000 1.029 86 D CA 0.401 54.516 54.000 0.191 0.000 0.879 86 D CB -0.208 40.684 40.800 0.153 0.000 0.906 86 D HN 0.335 nan 8.370 nan 0.000 0.528 87 T N 1.500 116.151 114.554 0.161 0.000 2.829 87 T HA 0.399 4.710 4.350 -0.066 0.000 0.293 87 T C 0.237 174.995 174.700 0.098 0.000 0.970 87 T CA 0.100 62.289 62.100 0.149 0.000 1.168 87 T CB 0.727 69.671 68.868 0.127 0.000 0.911 87 T HN 0.170 nan 8.240 nan 0.000 0.535 88 A N 3.916 126.771 122.820 0.058 0.000 2.522 88 A HA 0.608 4.889 4.320 -0.066 0.000 0.294 88 A C -1.110 176.329 177.584 -0.242 0.000 1.001 88 A CA -0.997 50.943 52.037 -0.161 0.000 0.642 88 A CB 0.867 19.623 19.000 -0.408 0.000 1.326 88 A HN 0.671 nan 8.150 nan 0.000 0.435 89 M N 1.027 120.438 119.600 -0.315 0.000 2.180 89 M HA 0.665 5.105 4.480 -0.066 0.000 0.358 89 M C -1.733 174.209 176.300 -0.596 0.000 1.233 89 M CA 0.089 55.183 55.300 -0.344 0.000 1.114 89 M CB -0.112 32.304 32.600 -0.305 0.000 1.594 89 M HN 0.473 nan 8.290 nan 0.000 0.467 90 Y N 4.636 124.828 120.300 -0.180 0.000 2.335 90 Y HA 0.505 5.015 4.550 -0.067 0.000 0.338 90 Y C -1.314 174.528 175.900 -0.096 0.000 0.977 90 Y CA -0.296 57.783 58.100 -0.034 0.000 1.114 90 Y CB 1.053 39.560 38.460 0.078 0.000 1.182 90 Y HN 0.548 nan 8.280 nan 0.000 0.463 91 Y N 2.029 122.528 120.300 0.332 0.000 2.409 91 Y HA 0.540 5.050 4.550 -0.066 0.000 0.339 91 Y C 0.232 176.133 175.900 0.002 0.000 1.033 91 Y CA -1.411 56.816 58.100 0.211 0.000 1.094 91 Y CB 1.324 39.969 38.460 0.308 0.000 1.210 91 Y HN 0.729 nan 8.280 nan 0.000 0.456 92 c N 0.927 119.431 118.600 -0.161 0.000 2.397 92 c HA 1.027 5.557 4.570 -0.066 0.000 0.343 92 c C -0.177 173.610 174.090 -0.505 0.000 1.188 92 c CA -0.769 55.133 56.329 -0.711 0.000 1.992 92 c CB 0.349 42.108 42.510 -1.252 0.000 2.358 92 c HN 1.042 nan 8.230 nan 0.000 0.518 93 A N 2.568 125.000 122.820 -0.648 0.000 2.547 93 A HA 0.782 5.062 4.320 -0.066 0.000 0.297 93 A C -0.699 176.715 177.584 -0.284 0.000 1.056 93 A CA -0.622 50.985 52.037 -0.717 0.000 0.688 93 A CB 1.067 19.017 19.000 -1.751 0.000 1.282 93 A HN 1.076 nan 8.150 nan 0.000 0.400 94 R N 1.397 121.773 120.500 -0.207 0.000 2.390 94 R HA 0.516 4.816 4.340 -0.066 0.000 0.291 94 R C -0.885 175.452 176.300 0.062 0.000 1.070 94 R CA -0.254 55.806 56.100 -0.067 0.000 1.014 94 R CB 0.700 30.826 30.300 -0.290 0.000 1.007 94 R HN 0.508 nan 8.270 nan 0.000 0.466 95 V N 4.076 124.069 119.914 0.132 0.000 2.461 95 V HA 0.236 4.316 4.120 -0.066 0.000 0.275 95 V C 1.067 177.206 176.094 0.076 0.000 1.047 95 V CA -0.376 61.918 62.300 -0.009 0.000 0.955 95 V CB 1.179 32.921 31.823 -0.135 0.000 0.988 95 V HN 0.969 nan 8.190 nan 0.000 0.471 96 G N 3.196 112.001 108.800 0.009 0.000 2.491 96 G HA2 0.366 4.286 3.960 -0.066 0.000 0.238 96 G HA3 0.366 4.286 3.960 -0.066 0.000 0.238 96 G C -0.059 174.920 174.900 0.132 0.000 1.277 96 G CA 0.010 45.175 45.100 0.109 0.000 0.851 96 G HN 0.781 nan 8.290 nan 0.000 0.573 97 S N 0.648 116.486 115.700 0.230 0.000 2.619 97 S HA 0.618 5.048 4.470 -0.066 0.000 0.280 97 S C 0.836 175.505 174.600 0.115 0.000 1.150 97 S CA 0.839 59.086 58.200 0.079 0.000 0.978 97 S CB 0.819 63.947 63.200 -0.121 0.000 1.041 97 S HN 2.301 nan 8.310 nan 0.000 0.485 98 G N 5.023 113.848 108.800 0.043 0.000 5.356 98 G HA2 -0.343 3.578 3.960 -0.066 0.000 0.309 98 G HA3 -0.343 3.578 3.960 -0.066 0.000 0.309 98 G C 0.651 175.546 174.900 -0.009 0.000 1.451 98 G CA 0.641 45.756 45.100 0.026 0.000 0.978 98 G HN 0.667 nan 8.290 nan 0.000 0.771 99 W N 0.777 122.093 121.300 0.026 0.000 2.374 99 W HA 0.605 5.226 4.660 -0.065 0.000 0.308 99 W C 1.282 177.806 176.519 0.008 0.000 1.061 99 W CA 0.736 58.091 57.345 0.017 0.000 1.262 99 W CB -1.026 28.449 29.460 0.025 0.000 1.233 99 W HN 0.127 nan 8.180 nan 0.000 0.460 100 F N 3.309 123.249 119.950 -0.017 0.000 2.474 100 F HA -0.080 4.408 4.527 -0.064 0.000 0.375 100 F C 1.488 177.263 175.800 -0.042 0.000 1.090 100 F CA 0.061 57.960 58.000 -0.169 0.000 1.044 100 F CB -0.494 38.262 39.000 -0.407 0.000 1.018 100 F HN 0.131 nan 8.300 nan 0.000 0.560 101 D N 1.718 122.159 120.400 0.068 0.000 2.346 101 D HA 0.018 4.618 4.640 -0.066 0.000 0.206 101 D C 0.353 176.680 176.300 0.046 0.000 1.001 101 D CA 0.722 54.765 54.000 0.071 0.000 0.871 101 D CB 0.504 41.317 40.800 0.022 0.000 0.943 101 D HN 0.165 nan 8.370 nan 0.000 0.518 102 I N 0.498 121.037 120.570 -0.051 0.000 2.534 102 I HA 0.285 4.415 4.170 -0.066 0.000 0.288 102 I C -1.257 174.798 176.117 -0.104 0.000 1.077 102 I CA -0.658 60.612 61.300 -0.050 0.000 1.051 102 I CB 1.390 39.261 38.000 -0.215 0.000 1.234 102 I HN -0.095 nan 8.210 nan 0.000 0.425 103 W N 3.628 124.875 121.300 -0.089 0.000 2.689 103 W HA 0.689 5.309 4.660 -0.066 0.000 0.340 103 W C 0.769 177.253 176.519 -0.058 0.000 1.060 103 W CA -0.336 56.948 57.345 -0.102 0.000 1.218 103 W CB 1.648 31.015 29.460 -0.154 0.000 1.410 103 W HN 0.597 nan 8.180 nan 0.000 0.528 104 G N 1.406 110.309 108.800 0.171 0.000 2.651 104 G HA2 0.175 4.096 3.960 -0.066 0.000 0.260 104 G HA3 0.175 4.096 3.960 -0.066 0.000 0.260 104 G C 0.638 175.707 174.900 0.282 0.000 1.216 104 G CA -0.361 44.835 45.100 0.160 0.000 0.913 104 G HN 0.541 nan 8.290 nan 0.000 0.535 105 Q N -0.241 119.682 119.800 0.205 0.000 2.425 105 Q HA 0.260 4.560 4.340 -0.066 0.000 0.204 105 Q C 0.788 176.937 176.000 0.249 0.000 0.933 105 Q CA 0.882 56.810 55.803 0.209 0.000 0.939 105 Q CB -0.147 28.659 28.738 0.113 0.000 1.044 105 Q HN 1.812 nan 8.270 nan 0.000 0.513 106 G N 0.427 109.342 108.800 0.192 0.000 2.719 106 G HA2 -0.139 3.782 3.960 -0.066 0.000 0.686 106 G HA3 -0.139 3.782 3.960 -0.066 0.000 0.686 106 G C -0.946 173.931 174.900 -0.039 0.000 1.201 106 G CA -0.276 44.738 45.100 -0.143 0.000 0.768 106 G HN 0.173 nan 8.290 nan 0.000 0.629 107 T N 2.420 116.958 114.554 -0.026 0.000 2.815 107 T HA 0.539 4.850 4.350 -0.066 0.000 0.289 107 T C 0.365 175.100 174.700 0.057 0.000 1.000 107 T CA -0.312 61.823 62.100 0.058 0.000 0.958 107 T CB 1.372 70.325 68.868 0.142 0.000 0.944 107 T HN 0.801 nan 8.240 nan 0.000 0.442 108 M N 4.976 124.593 119.600 0.029 0.000 2.162 108 M HA 0.454 4.895 4.480 -0.066 0.000 0.356 108 M C -1.218 175.136 176.300 0.089 0.000 1.303 108 M CA -0.315 55.006 55.300 0.036 0.000 1.116 108 M CB 0.299 32.900 32.600 0.002 0.000 1.632 108 M HN 0.326 nan 8.290 nan 0.000 0.469 109 V N 5.052 125.056 119.914 0.151 0.000 2.444 109 V HA 0.527 4.607 4.120 -0.066 0.000 0.294 109 V C -0.351 175.833 176.094 0.150 0.000 1.022 109 V CA -0.633 61.765 62.300 0.163 0.000 0.850 109 V CB 1.732 33.697 31.823 0.237 0.000 0.992 109 V HN 0.883 nan 8.190 nan 0.000 0.426 110 T N 4.564 119.194 114.554 0.127 0.000 2.779 110 T HA 0.614 4.924 4.350 -0.066 0.000 0.280 110 T C -0.432 174.375 174.700 0.178 0.000 0.987 110 T CA -0.395 61.801 62.100 0.161 0.000 0.966 110 T CB 1.618 70.584 68.868 0.162 0.000 0.933 110 T HN 0.344 nan 8.240 nan 0.000 0.442 111 V N 2.927 122.945 119.914 0.173 0.000 2.407 111 V HA 0.805 4.885 4.120 -0.066 0.000 0.291 111 V C -0.125 176.050 176.094 0.134 0.000 1.018 111 V CA -0.558 61.827 62.300 0.141 0.000 0.842 111 V CB 1.487 33.370 31.823 0.100 0.000 0.996 111 V HN 0.911 nan 8.190 nan 0.000 0.426 112 S N 2.384 118.157 115.700 0.122 0.000 2.547 112 S HA 0.380 4.810 4.470 -0.066 0.000 0.270 112 S C 0.812 175.373 174.600 -0.065 0.000 1.150 112 S CA 0.157 58.369 58.200 0.020 0.000 0.850 112 S CB 2.174 65.381 63.200 0.012 0.000 1.118 112 S HN 0.981 nan 8.310 nan 0.000 0.461 113 S N 2.199 117.827 115.700 -0.119 0.000 2.561 113 S HA 0.333 4.764 4.470 -0.066 0.000 0.225 113 S C 0.940 175.409 174.600 -0.218 0.000 0.977 113 S CA 0.298 58.423 58.200 -0.125 0.000 0.926 113 S CB -0.451 62.692 63.200 -0.095 0.000 0.769 113 S HN 1.154 nan 8.310 nan 0.000 0.533 114 A N 2.252 124.811 122.820 -0.434 0.000 2.425 114 A HA 0.554 4.834 4.320 -0.066 0.000 0.242 114 A C 0.646 177.927 177.584 -0.506 0.000 1.077 114 A CA -0.133 51.526 52.037 -0.630 0.000 0.781 114 A CB 0.128 18.413 19.000 -1.193 0.000 1.020 114 A HN 0.666 nan 8.150 nan 0.000 0.494 115 S N 0.589 116.153 115.700 -0.227 0.000 2.638 115 S HA 0.596 5.027 4.470 -0.066 0.000 0.298 115 S C 0.040 174.781 174.600 0.235 0.000 1.111 115 S CA -0.554 57.664 58.200 0.030 0.000 1.027 115 S CB 0.926 64.148 63.200 0.037 0.000 1.064 115 S HN 0.729 nan 8.310 nan 0.000 0.525 116 T N 2.368 117.129 114.554 0.345 0.000 2.905 116 T HA 0.165 4.476 4.350 -0.066 0.000 0.299 116 T C -0.078 174.792 174.700 0.284 0.000 1.024 116 T CA 0.465 62.791 62.100 0.376 0.000 1.151 116 T CB -0.326 68.685 68.868 0.237 0.000 0.987 116 T HN 0.649 nan 8.240 nan 0.000 0.535 117 K N 1.746 122.349 120.400 0.340 0.000 2.550 117 K HA 0.499 4.779 4.320 -0.066 0.000 0.252 117 K C -0.026 176.701 176.600 0.212 0.000 0.943 117 K CA -0.692 55.732 56.287 0.229 0.000 0.806 117 K CB 1.614 34.219 32.500 0.174 0.000 1.289 117 K HN 0.735 nan 8.250 nan 0.000 0.435 118 G N 3.546 112.444 108.800 0.162 0.000 2.539 118 G HA2 0.387 4.308 3.960 -0.066 0.000 0.258 118 G HA3 0.387 4.308 3.960 -0.066 0.000 0.258 118 G C -2.444 172.452 174.900 -0.007 0.000 1.202 118 G CA -1.023 44.125 45.100 0.079 0.000 0.851 118 G HN 0.408 nan 8.290 nan 0.000 0.556 119 P HA 0.244 nan 4.420 nan 0.000 0.276 119 P C -0.400 176.840 177.300 -0.100 0.000 1.244 119 P CA -0.375 62.698 63.100 -0.046 0.000 0.801 119 P CB 1.394 33.015 31.700 -0.132 0.000 1.006 120 S N 0.110 115.725 115.700 -0.141 0.000 2.508 120 S HA 0.414 4.845 4.470 -0.066 0.000 0.284 120 S C -0.119 174.111 174.600 -0.615 0.000 1.192 120 S CA -0.576 57.398 58.200 -0.377 0.000 1.070 120 S CB 0.721 63.690 63.200 -0.386 0.000 1.004 120 S HN 0.196 nan 8.310 nan 0.000 0.493 121 V N 4.206 123.703 119.914 -0.696 0.000 2.448 121 V HA 0.579 4.660 4.120 -0.066 0.000 0.295 121 V C -1.151 174.565 176.094 -0.630 0.000 1.025 121 V CA -0.589 61.403 62.300 -0.513 0.000 0.859 121 V CB 0.794 32.461 31.823 -0.262 0.000 0.988 121 V HN 0.728 nan 8.190 nan 0.000 0.431 122 F N 5.440 125.408 119.950 0.031 0.000 2.546 122 F HA 0.680 5.175 4.527 -0.055 0.000 0.320 122 F C -2.316 173.517 175.800 0.056 0.000 1.076 122 F CA -2.895 55.128 58.000 0.039 0.000 0.928 122 F CB 2.151 41.176 39.000 0.041 0.000 1.189 122 F HN 0.265 nan 8.300 nan 0.000 0.465 123 P HA 0.282 nan 4.420 nan 0.000 0.278 123 P C -0.952 176.456 177.300 0.179 0.000 1.238 123 P CA -0.222 62.994 63.100 0.192 0.000 0.794 123 P CB 1.367 33.163 31.700 0.159 0.000 0.955 124 L N 2.116 123.445 121.223 0.176 0.000 2.321 124 L HA 0.466 4.767 4.340 -0.066 0.000 0.272 124 L C 0.819 177.755 176.870 0.109 0.000 1.050 124 L CA -0.767 54.153 54.840 0.134 0.000 0.893 124 L CB 0.637 42.781 42.059 0.141 0.000 1.272 124 L HN 0.362 nan 8.230 nan 0.000 0.435 125 A N 5.039 127.911 122.820 0.087 0.000 2.388 125 A HA 0.638 4.918 4.320 -0.066 0.000 0.257 125 A C -2.168 175.443 177.584 0.044 0.000 1.095 125 A CA -1.148 50.933 52.037 0.074 0.000 0.791 125 A CB -0.119 18.922 19.000 0.068 0.000 1.029 125 A HN 0.386 nan 8.150 nan 0.000 0.489 126 P HA 0.086 nan 4.420 nan 0.000 0.271 126 P C 0.072 177.380 177.300 0.013 0.000 1.216 126 P CA 0.031 63.133 63.100 0.003 0.000 0.771 126 P CB 0.819 32.511 31.700 -0.013 0.000 0.864 127 S N 1.761 117.464 115.700 0.006 0.000 2.560 127 S HA 0.037 4.468 4.470 -0.066 0.000 0.284 127 S C 1.642 176.248 174.600 0.010 0.000 1.327 127 S CA 0.130 58.335 58.200 0.008 0.000 1.055 127 S CB -0.006 63.196 63.200 0.003 0.000 0.868 127 S HN 0.515 nan 8.310 nan 0.000 0.506 128 S N 3.924 119.631 115.700 0.012 0.000 2.447 128 S HA 0.008 4.439 4.470 -0.066 0.000 0.233 128 S C 1.175 175.780 174.600 0.009 0.000 1.006 128 S CA 0.579 58.787 58.200 0.012 0.000 0.957 128 S CB -0.277 62.930 63.200 0.013 0.000 0.773 128 S HN 0.800 nan 8.310 nan 0.000 0.507 129 K N 1.738 122.141 120.400 0.006 0.000 2.444 129 K HA 0.240 4.521 4.320 -0.066 0.000 0.193 129 K C -0.003 176.599 176.600 0.002 0.000 1.024 129 K CA -0.099 56.190 56.287 0.004 0.000 1.077 129 K CB 0.054 32.556 32.500 0.003 0.000 0.833 129 K HN 0.235 nan 8.250 nan 0.000 0.517 130 S N 2.088 117.789 115.700 0.001 0.000 2.593 130 S HA -0.037 4.393 4.470 -0.066 0.000 0.300 130 S C 0.228 174.827 174.600 -0.001 0.000 1.267 130 S CA 0.255 58.453 58.200 -0.003 0.000 1.065 130 S CB 0.464 63.661 63.200 -0.005 0.000 0.807 130 S HN 0.180 nan 8.310 nan 0.000 0.499 131 T N 3.668 118.221 114.554 -0.003 0.000 2.829 131 T HA 0.040 4.351 4.350 -0.066 0.000 0.293 131 T C 0.627 175.327 174.700 -0.000 0.000 0.970 131 T CA -0.038 62.061 62.100 -0.002 0.000 1.168 131 T CB 0.437 69.303 68.868 -0.003 0.000 0.911 131 T HN 0.567 nan 8.240 nan 0.000 0.535 132 S N 2.734 118.436 115.700 0.002 0.000 2.525 132 S HA 0.369 4.800 4.470 -0.066 0.000 0.285 132 S C 1.599 176.201 174.600 0.003 0.000 1.283 132 S CA 0.531 58.733 58.200 0.004 0.000 1.072 132 S CB -0.458 62.745 63.200 0.005 0.000 0.867 132 S HN 1.197 nan 8.310 nan 0.000 0.492 133 G N 3.264 112.067 108.800 0.004 0.000 2.155 133 G HA2 -0.192 3.728 3.960 -0.066 0.000 0.257 133 G HA3 -0.192 3.728 3.960 -0.066 0.000 0.257 133 G C 0.521 175.421 174.900 0.000 0.000 0.983 133 G CA 0.430 45.531 45.100 0.003 0.000 0.676 133 G HN 1.187 nan 8.290 nan 0.000 0.528 134 G N -1.689 107.110 108.800 -0.002 0.000 3.039 134 G HA2 0.694 4.615 3.960 -0.066 0.000 0.159 134 G HA3 0.694 4.615 3.960 -0.066 0.000 0.159 134 G C -0.447 174.447 174.900 -0.011 0.000 1.284 134 G CA 0.469 45.566 45.100 -0.006 0.000 0.996 134 G HN 0.650 nan 8.290 nan 0.000 0.592 135 T N 0.272 114.816 114.554 -0.017 0.000 2.824 135 T HA 0.674 4.985 4.350 -0.066 0.000 0.282 135 T C -0.246 174.432 174.700 -0.036 0.000 0.993 135 T CA 0.002 62.085 62.100 -0.029 0.000 0.967 135 T CB 1.498 70.349 68.868 -0.028 0.000 0.960 135 T HN 0.829 nan 8.240 nan 0.000 0.441 136 A N 2.050 124.835 122.820 -0.058 0.000 2.356 136 A HA 0.947 5.227 4.320 -0.066 0.000 0.323 136 A C -0.432 177.089 177.584 -0.105 0.000 1.119 136 A CA -0.865 51.131 52.037 -0.068 0.000 0.790 136 A CB 1.142 20.101 19.000 -0.067 0.000 1.273 136 A HN 1.024 nan 8.150 nan 0.000 0.452 137 A N 0.744 123.512 122.820 -0.087 0.000 2.350 137 A HA 0.811 5.091 4.320 -0.066 0.000 0.324 137 A C -0.583 176.937 177.584 -0.107 0.000 1.118 137 A CA -0.408 51.567 52.037 -0.103 0.000 0.783 137 A CB 0.554 19.530 19.000 -0.040 0.000 1.236 137 A HN 1.972 nan 8.150 nan 0.000 0.457 138 L N -0.612 120.514 121.223 -0.162 0.000 2.502 138 L HA 1.095 5.395 4.340 -0.066 0.000 0.253 138 L C 0.012 176.846 176.870 -0.059 0.000 1.070 138 L CA -0.082 54.697 54.840 -0.100 0.000 0.871 138 L CB 1.409 43.381 42.059 -0.146 0.000 1.487 138 L HN 1.395 nan 8.230 nan 0.000 0.408 139 G N -1.431 107.455 108.800 0.144 0.000 2.428 139 G HA2 0.562 4.482 3.960 -0.066 0.000 0.304 139 G HA3 0.562 4.482 3.960 -0.066 0.000 0.304 139 G C -1.691 173.489 174.900 0.466 0.000 1.303 139 G CA -0.117 45.212 45.100 0.381 0.000 0.825 139 G HN 1.525 nan 8.290 nan 0.000 0.484 140 c N -1.071 117.783 118.600 0.424 0.000 2.609 140 c HA 0.824 5.355 4.570 -0.066 0.000 0.313 140 c C -0.620 173.586 174.090 0.193 0.000 1.175 140 c CA -1.136 55.328 56.329 0.225 0.000 1.434 140 c CB 0.490 43.031 42.510 0.050 0.000 2.005 140 c HN 1.036 nan 8.230 nan 0.000 0.471 141 L N 3.899 125.233 121.223 0.184 0.000 2.264 141 L HA 0.716 5.016 4.340 -0.066 0.000 0.289 141 L C -0.385 176.565 176.870 0.133 0.000 1.044 141 L CA -0.122 54.834 54.840 0.194 0.000 0.807 141 L CB 1.279 43.491 42.059 0.255 0.000 1.192 141 L HN 0.714 nan 8.230 nan 0.000 0.425 142 V N 5.870 125.858 119.914 0.123 0.000 2.275 142 V HA 0.415 4.496 4.120 -0.066 0.000 0.272 142 V C 0.083 176.294 176.094 0.196 0.000 1.028 142 V CA -0.631 61.710 62.300 0.069 0.000 0.810 142 V CB 0.601 32.430 31.823 0.011 0.000 1.043 142 V HN 0.743 nan 8.190 nan 0.000 0.453 143 K N 2.855 123.347 120.400 0.153 0.000 2.207 143 K HA 0.481 4.761 4.320 -0.066 0.000 0.255 143 K C -0.722 175.992 176.600 0.190 0.000 0.941 143 K CA -0.479 55.932 56.287 0.207 0.000 0.825 143 K CB 0.953 33.615 32.500 0.271 0.000 1.119 143 K HN 0.605 nan 8.250 nan 0.000 0.430 144 D N 2.100 122.584 120.400 0.141 0.000 2.897 144 D HA -0.194 4.407 4.640 -0.066 0.000 0.250 144 D C -1.391 174.978 176.300 0.116 0.000 1.086 144 D CA 1.143 55.189 54.000 0.077 0.000 0.799 144 D CB -1.399 39.452 40.800 0.085 0.000 1.043 144 D HN 0.500 nan 8.370 nan 0.000 0.427 145 Y N -1.382 118.941 120.300 0.039 0.000 2.602 145 Y HA 0.831 5.361 4.550 -0.033 0.000 0.342 145 Y C -1.005 175.026 175.900 0.218 0.000 1.029 145 Y CA -1.742 56.332 58.100 -0.043 0.000 1.080 145 Y CB 1.613 39.835 38.460 -0.398 0.000 1.284 145 Y HN -0.023 nan 8.280 nan 0.000 0.485 146 F N 3.134 123.206 119.950 0.203 0.000 2.672 146 F HA 0.660 5.152 4.527 -0.058 0.000 0.311 146 F C -3.014 173.033 175.800 0.413 0.000 1.113 146 F CA -2.136 56.046 58.000 0.303 0.000 0.996 146 F CB 2.336 41.444 39.000 0.181 0.000 1.286 146 F HN 0.453 nan 8.300 nan 0.000 0.441 147 P HA 0.176 nan 4.420 nan 0.000 0.302 147 P C -0.839 176.374 177.300 -0.144 0.000 1.307 147 P CA -0.170 62.365 63.100 -0.942 0.000 0.754 147 P CB 0.855 31.999 31.700 -0.926 0.000 1.298 148 E N 0.186 120.172 120.200 -0.357 0.000 2.408 148 E HA 0.162 4.472 4.350 -0.066 0.000 0.259 148 E C -1.732 174.819 176.600 -0.081 0.000 1.110 148 E CA -0.701 55.597 56.400 -0.171 0.000 0.929 148 E CB -0.452 29.027 29.700 -0.368 0.000 0.971 148 E HN 0.443 nan 8.360 nan 0.000 0.438 149 P HA 0.288 nan 4.420 nan 0.000 0.288 149 P C -0.889 176.414 177.300 0.005 0.000 1.300 149 P CA -0.647 62.454 63.100 0.001 0.000 0.910 149 P CB 1.363 33.038 31.700 -0.042 0.000 1.256 150 V N -2.410 117.435 119.914 -0.115 0.000 2.667 150 V HA 0.846 4.926 4.120 -0.066 0.000 0.308 150 V C -0.051 175.971 176.094 -0.119 0.000 1.048 150 V CA -0.586 61.590 62.300 -0.205 0.000 0.928 150 V CB 1.044 32.560 31.823 -0.511 0.000 1.004 150 V HN 0.780 nan 8.190 nan 0.000 0.444 151 T N 0.743 115.233 114.554 -0.106 0.000 2.888 151 T HA 0.831 5.142 4.350 -0.066 0.000 0.284 151 T C -0.607 174.034 174.700 -0.098 0.000 1.017 151 T CA -0.711 61.342 62.100 -0.079 0.000 1.022 151 T CB 1.591 70.421 68.868 -0.063 0.000 1.013 151 T HN 0.964 nan 8.240 nan 0.000 0.465 152 V N 2.527 122.394 119.914 -0.079 0.000 2.638 152 V HA 0.757 4.837 4.120 -0.066 0.000 0.306 152 V C 0.050 176.086 176.094 -0.096 0.000 1.052 152 V CA -0.823 61.403 62.300 -0.124 0.000 0.885 152 V CB 1.693 33.454 31.823 -0.104 0.000 0.999 152 V HN 1.297 nan 8.190 nan 0.000 0.424 153 S N 2.339 117.941 115.700 -0.164 0.000 2.709 153 S HA 0.844 5.274 4.470 -0.066 0.000 0.302 153 S C -1.675 172.779 174.600 -0.244 0.000 1.127 153 S CA -0.803 57.348 58.200 -0.081 0.000 0.905 153 S CB 1.974 65.155 63.200 -0.031 0.000 1.151 153 S HN 0.542 nan 8.310 nan 0.000 0.510 154 W N 0.661 121.970 121.300 0.014 0.000 2.656 154 W HA 0.530 5.166 4.660 -0.041 0.000 0.327 154 W C -0.247 176.295 176.519 0.038 0.000 1.041 154 W CA -0.253 57.116 57.345 0.040 0.000 1.229 154 W CB 0.958 30.452 29.460 0.057 0.000 1.397 154 W HN 0.829 nan 8.180 nan 0.000 0.479 155 N N 1.840 120.682 118.700 0.238 0.000 2.716 155 N HA -0.244 4.456 4.740 -0.066 0.000 0.250 155 N C 0.201 175.755 175.510 0.073 0.000 1.033 155 N CA 1.704 54.837 53.050 0.138 0.000 0.727 155 N CB -1.690 36.889 38.487 0.152 0.000 0.950 155 N HN 0.528 nan 8.380 nan 0.000 0.541 156 S N -3.103 112.619 115.700 0.036 0.000 3.561 156 S HA -0.143 4.288 4.470 -0.066 0.000 0.318 156 S C 1.324 175.938 174.600 0.023 0.000 1.181 156 S CA 1.765 59.972 58.200 0.010 0.000 0.916 156 S CB -1.528 61.673 63.200 0.002 0.000 0.966 156 S HN 1.683 nan 8.310 nan 0.000 0.550 157 G N -0.603 108.227 108.800 0.051 0.000 2.176 157 G HA2 -0.077 3.844 3.960 -0.066 0.000 0.232 157 G HA3 -0.077 3.844 3.960 -0.066 0.000 0.232 157 G C 0.776 175.711 174.900 0.059 0.000 0.986 157 G CA 0.839 45.970 45.100 0.052 0.000 0.643 157 G HN 1.654 nan 8.290 nan 0.000 0.522 158 A N -0.881 121.978 122.820 0.065 0.000 2.067 158 A HA 0.595 4.876 4.320 -0.066 0.000 0.217 158 A C 1.116 178.742 177.584 0.070 0.000 1.156 158 A CA 1.618 53.687 52.037 0.054 0.000 0.683 158 A CB 0.084 19.109 19.000 0.041 0.000 0.808 158 A HN 1.294 nan 8.150 nan 0.000 0.455 159 L N 0.853 122.146 121.223 0.117 0.000 2.294 159 L HA 0.499 4.800 4.340 -0.066 0.000 0.283 159 L C 0.808 177.736 176.870 0.097 0.000 1.015 159 L CA 0.844 55.754 54.840 0.116 0.000 0.831 159 L CB 1.381 43.555 42.059 0.192 0.000 1.217 159 L HN 0.259 nan 8.230 nan 0.000 0.420 160 T N -0.862 113.711 114.554 0.031 0.000 3.010 160 T HA 0.164 4.474 4.350 -0.066 0.000 0.252 160 T C 0.815 175.478 174.700 -0.062 0.000 0.963 160 T CA 0.402 62.503 62.100 0.003 0.000 0.952 160 T CB -0.161 68.711 68.868 0.007 0.000 1.182 160 T HN 0.471 nan 8.240 nan 0.000 0.495 161 S N 0.948 116.611 115.700 -0.063 0.000 2.537 161 S HA 0.425 4.856 4.470 -0.066 0.000 0.286 161 S C 1.656 176.164 174.600 -0.153 0.000 1.299 161 S CA 0.906 59.051 58.200 -0.092 0.000 1.067 161 S CB -0.500 62.663 63.200 -0.061 0.000 0.864 161 S HN 1.458 nan 8.310 nan 0.000 0.494 162 G N 2.913 111.591 108.800 -0.204 0.000 2.179 162 G HA2 -0.226 3.694 3.960 -0.066 0.000 0.260 162 G HA3 -0.226 3.694 3.960 -0.066 0.000 0.260 162 G C 0.110 174.776 174.900 -0.391 0.000 0.977 162 G CA 0.161 45.101 45.100 -0.266 0.000 0.641 162 G HN 0.968 nan 8.290 nan 0.000 0.533 163 V N 2.414 122.101 119.914 -0.377 0.000 2.498 163 V HA 0.506 4.586 4.120 -0.066 0.000 0.279 163 V C 0.183 175.991 176.094 -0.476 0.000 1.048 163 V CA -0.494 61.599 62.300 -0.346 0.000 0.967 163 V CB 1.353 33.083 31.823 -0.154 0.000 0.988 163 V HN 0.347 nan 8.190 nan 0.000 0.473 164 H N 2.269 121.256 119.070 -0.138 0.000 2.800 164 H HA 0.366 4.882 4.556 -0.067 0.000 0.322 164 H C -0.419 174.764 175.328 -0.242 0.000 0.979 164 H CA -0.425 55.466 56.048 -0.262 0.000 1.277 164 H CB 1.860 31.354 29.762 -0.447 0.000 1.484 164 H HN 0.534 nan 8.280 nan 0.000 0.512 165 T N 5.168 119.688 114.554 -0.057 0.000 2.753 165 T HA 0.247 4.557 4.350 -0.066 0.000 0.297 165 T C 0.402 175.067 174.700 -0.058 0.000 0.981 165 T CA -0.476 61.637 62.100 0.023 0.000 0.956 165 T CB -0.093 68.826 68.868 0.086 0.000 0.936 165 T HN 0.174 nan 8.240 nan 0.000 0.463 166 F N 4.088 124.117 119.950 0.131 0.000 2.459 166 F HA 0.316 4.802 4.527 -0.068 0.000 0.346 166 F C -1.556 174.302 175.800 0.095 0.000 1.128 166 F CA -2.107 55.953 58.000 0.100 0.000 1.268 166 F CB -0.022 39.032 39.000 0.090 0.000 1.161 166 F HN 0.348 nan 8.300 nan 0.000 0.583 167 P HA 0.079 nan 4.420 nan 0.000 0.265 167 P C -0.830 176.600 177.300 0.216 0.000 1.187 167 P CA -0.153 63.059 63.100 0.188 0.000 0.766 167 P CB 0.325 32.117 31.700 0.153 0.000 0.820 168 A N 3.020 125.958 122.820 0.197 0.000 2.425 168 A HA 0.374 4.654 4.320 -0.066 0.000 0.242 168 A C -0.140 177.578 177.584 0.223 0.000 1.077 168 A CA 0.023 52.201 52.037 0.235 0.000 0.781 168 A CB 0.093 19.241 19.000 0.246 0.000 1.020 168 A HN 0.386 nan 8.150 nan 0.000 0.494 169 V N 2.024 122.061 119.914 0.205 0.000 2.735 169 V HA 0.352 4.433 4.120 -0.066 0.000 0.310 169 V C -0.495 175.650 176.094 0.085 0.000 1.061 169 V CA -0.670 61.716 62.300 0.143 0.000 0.913 169 V CB 1.625 33.491 31.823 0.071 0.000 1.005 169 V HN 0.838 nan 8.190 nan 0.000 0.428 170 L N 4.570 125.788 121.223 -0.008 0.000 2.313 170 L HA 0.417 4.717 4.340 -0.066 0.000 0.282 170 L C 0.277 177.036 176.870 -0.184 0.000 1.092 170 L CA 0.615 55.281 54.840 -0.290 0.000 0.831 170 L CB 0.734 42.613 42.059 -0.301 0.000 1.159 170 L HN 0.730 nan 8.230 nan 0.000 0.442 171 Q N 1.978 121.652 119.800 -0.210 0.000 2.317 171 Q HA 0.209 4.510 4.340 -0.066 0.000 0.229 171 Q C 1.250 177.174 176.000 -0.127 0.000 0.984 171 Q CA 0.296 56.022 55.803 -0.128 0.000 0.911 171 Q CB 0.908 29.584 28.738 -0.104 0.000 1.217 171 Q HN 0.828 nan 8.270 nan 0.000 0.501 172 S N -0.696 114.952 115.700 -0.086 0.000 2.469 172 S HA -0.161 4.270 4.470 -0.066 0.000 0.238 172 S C 1.712 176.259 174.600 -0.087 0.000 0.998 172 S CA 1.145 59.299 58.200 -0.077 0.000 0.957 172 S CB -0.321 62.847 63.200 -0.054 0.000 0.764 172 S HN 0.656 nan 8.310 nan 0.000 0.514 173 S N 0.736 116.380 115.700 -0.093 0.000 2.515 173 S HA 0.324 4.754 4.470 -0.066 0.000 0.231 173 S C 1.762 176.279 174.600 -0.138 0.000 0.987 173 S CA 0.634 58.776 58.200 -0.097 0.000 0.936 173 S CB -0.906 62.246 63.200 -0.079 0.000 0.766 173 S HN 1.468 nan 8.310 nan 0.000 0.528 174 G N 0.426 109.120 108.800 -0.178 0.000 2.176 174 G HA2 -0.208 3.712 3.960 -0.066 0.000 0.253 174 G HA3 -0.208 3.712 3.960 -0.066 0.000 0.253 174 G C -0.107 174.618 174.900 -0.292 0.000 0.979 174 G CA 0.267 45.222 45.100 -0.242 0.000 0.641 174 G HN 0.540 nan 8.290 nan 0.000 0.530 175 L N -0.162 120.916 121.223 -0.242 0.000 2.344 175 L HA 0.694 4.995 4.340 -0.066 0.000 0.272 175 L C 0.494 177.149 176.870 -0.358 0.000 1.035 175 L CA -1.533 53.190 54.840 -0.196 0.000 0.807 175 L CB 0.957 42.963 42.059 -0.087 0.000 1.237 175 L HN 0.072 nan 8.230 nan 0.000 0.442 176 Y N 0.077 120.179 120.300 -0.331 0.000 2.316 176 Y HA 0.441 4.956 4.550 -0.059 0.000 0.324 176 Y C 0.494 176.079 175.900 -0.525 0.000 1.267 176 Y CA -0.047 57.742 58.100 -0.518 0.000 1.311 176 Y CB 1.654 39.593 38.460 -0.870 0.000 1.267 176 Y HN 0.484 nan 8.280 nan 0.000 0.516 177 S N 1.544 117.218 115.700 -0.042 0.000 2.579 177 S HA 0.804 5.235 4.470 -0.066 0.000 0.272 177 S C -1.667 173.082 174.600 0.250 0.000 1.141 177 S CA -0.793 57.497 58.200 0.151 0.000 0.843 177 S CB 1.952 65.220 63.200 0.114 0.000 1.122 177 S HN 0.521 nan 8.310 nan 0.000 0.468 178 L N -0.714 120.693 121.223 0.307 0.000 2.600 178 L HA 1.006 5.306 4.340 -0.066 0.000 0.257 178 L C -0.594 176.416 176.870 0.233 0.000 1.048 178 L CA -0.683 54.314 54.840 0.262 0.000 0.869 178 L CB 1.350 43.586 42.059 0.295 0.000 1.482 178 L HN 0.682 nan 8.230 nan 0.000 0.408 179 S N -0.600 115.260 115.700 0.267 0.000 2.638 179 S HA 0.897 5.327 4.470 -0.066 0.000 0.302 179 S C -0.612 174.227 174.600 0.399 0.000 1.096 179 S CA -0.339 58.035 58.200 0.290 0.000 0.953 179 S CB 1.591 64.936 63.200 0.242 0.000 1.107 179 S HN 1.122 nan 8.310 nan 0.000 0.503 180 S N 0.583 116.504 115.700 0.370 0.000 2.561 180 S HA 0.722 5.153 4.470 -0.066 0.000 0.303 180 S C -0.656 174.229 174.600 0.474 0.000 1.110 180 S CA -0.433 58.018 58.200 0.418 0.000 1.034 180 S CB 0.561 64.010 63.200 0.415 0.000 1.010 180 S HN 1.603 nan 8.310 nan 0.000 0.482 181 V N 2.316 122.424 119.914 0.323 0.000 3.074 181 V HA 1.017 5.097 4.120 -0.066 0.000 0.314 181 V C -0.692 175.310 176.094 -0.154 0.000 1.117 181 V CA -0.711 61.670 62.300 0.134 0.000 1.014 181 V CB 1.511 33.457 31.823 0.205 0.000 1.057 181 V HN 0.771 nan 8.190 nan 0.000 0.438 182 V N 1.758 121.450 119.914 -0.371 0.000 2.932 182 V HA 0.801 4.881 4.120 -0.066 0.000 0.307 182 V C -0.198 175.680 176.094 -0.360 0.000 1.147 182 V CA 0.493 62.502 62.300 -0.486 0.000 0.951 182 V CB 2.691 33.983 31.823 -0.884 0.000 1.031 182 V HN 1.483 nan 8.190 nan 0.000 0.426 183 T N 3.431 117.827 114.554 -0.263 0.000 2.829 183 T HA 0.823 5.133 4.350 -0.066 0.000 0.282 183 T C -0.401 174.167 174.700 -0.220 0.000 0.990 183 T CA -0.212 61.769 62.100 -0.198 0.000 1.028 183 T CB 1.338 70.144 68.868 -0.104 0.000 0.951 183 T HN 1.598 nan 8.240 nan 0.000 0.460 184 V N -0.960 118.825 119.914 -0.215 0.000 3.130 184 V HA 0.832 4.912 4.120 -0.066 0.000 0.310 184 V C -3.227 172.816 176.094 -0.084 0.000 1.158 184 V CA -3.340 58.859 62.300 -0.169 0.000 1.029 184 V CB 1.582 33.222 31.823 -0.306 0.000 1.057 184 V HN 0.652 nan 8.190 nan 0.000 0.436 185 P HA 0.292 nan 4.420 nan 0.000 0.267 185 P C 0.788 178.090 177.300 0.004 0.000 1.205 185 P CA 0.272 63.369 63.100 -0.005 0.000 0.765 185 P CB 1.039 32.749 31.700 0.017 0.000 0.828 186 S N 1.912 117.610 115.700 -0.004 0.000 2.402 186 S HA -0.178 4.252 4.470 -0.066 0.000 0.233 186 S C 1.808 176.423 174.600 0.026 0.000 1.030 186 S CA 1.975 60.179 58.200 0.006 0.000 1.003 186 S CB -0.802 62.399 63.200 0.001 0.000 0.813 186 S HN 0.694 nan 8.310 nan 0.000 0.477 187 S N 1.703 117.418 115.700 0.025 0.000 2.474 187 S HA -0.060 4.370 4.470 -0.066 0.000 0.235 187 S C 1.774 176.402 174.600 0.046 0.000 0.997 187 S CA 1.006 59.224 58.200 0.030 0.000 0.949 187 S CB -0.499 62.714 63.200 0.021 0.000 0.766 187 S HN 0.616 nan 8.310 nan 0.000 0.517 188 S N 1.497 117.239 115.700 0.071 0.000 2.527 188 S HA 0.220 4.650 4.470 -0.066 0.000 0.222 188 S C 1.656 176.345 174.600 0.147 0.000 0.985 188 S CA 0.001 58.265 58.200 0.106 0.000 0.921 188 S CB -0.760 62.540 63.200 0.167 0.000 0.772 188 S HN 0.527 nan 8.310 nan 0.000 0.529 189 L N 1.094 122.400 121.223 0.138 0.000 2.191 189 L HA 0.044 4.345 4.340 -0.066 0.000 0.212 189 L C 2.762 179.696 176.870 0.108 0.000 1.103 189 L CA 1.192 56.127 54.840 0.157 0.000 0.769 189 L CB -0.881 41.236 42.059 0.097 0.000 0.908 189 L HN 0.557 nan 8.230 nan 0.000 0.438 190 G N -1.081 107.760 108.800 0.068 0.000 2.551 190 G HA2 -0.139 3.781 3.960 -0.066 0.000 0.216 190 G HA3 -0.139 3.781 3.960 -0.066 0.000 0.216 190 G C 1.595 176.510 174.900 0.027 0.000 1.137 190 G CA 1.077 46.203 45.100 0.043 0.000 0.798 190 G HN 0.447 nan 8.290 nan 0.000 0.536 191 T N -3.391 111.175 114.554 0.019 0.000 2.987 191 T HA 0.245 4.555 4.350 -0.066 0.000 0.248 191 T C 0.833 175.502 174.700 -0.051 0.000 0.997 191 T CA -0.014 62.081 62.100 -0.008 0.000 1.013 191 T CB 0.279 69.145 68.868 -0.003 0.000 1.077 191 T HN 0.109 nan 8.240 nan 0.000 0.483 192 Q N 2.490 122.240 119.800 -0.084 0.000 2.278 192 Q HA 0.524 4.825 4.340 -0.066 0.000 0.257 192 Q C -0.362 175.384 176.000 -0.423 0.000 0.928 192 Q CA -0.185 55.457 55.803 -0.267 0.000 0.932 192 Q CB 1.476 30.001 28.738 -0.356 0.000 1.221 192 Q HN 0.259 nan 8.270 nan 0.000 0.434 193 T N 3.853 118.187 114.554 -0.366 0.000 2.907 193 T HA 0.405 4.716 4.350 -0.066 0.000 0.298 193 T C -1.264 173.149 174.700 -0.479 0.000 1.017 193 T CA 0.072 62.011 62.100 -0.269 0.000 1.118 193 T CB 0.137 68.941 68.868 -0.108 0.000 0.948 193 T HN 0.470 nan 8.240 nan 0.000 0.531 194 Y N 4.159 124.535 120.300 0.126 0.000 2.326 194 Y HA 0.592 5.100 4.550 -0.070 0.000 0.329 194 Y C 0.107 176.171 175.900 0.274 0.000 0.973 194 Y CA -0.976 57.263 58.100 0.232 0.000 1.162 194 Y CB 1.280 39.869 38.460 0.215 0.000 1.147 194 Y HN 0.489 nan 8.280 nan 0.000 0.456 195 I N 3.417 124.210 120.570 0.372 0.000 2.498 195 I HA 0.344 4.474 4.170 -0.066 0.000 0.290 195 I C -0.791 175.255 176.117 -0.118 0.000 1.032 195 I CA -0.912 60.464 61.300 0.126 0.000 1.073 195 I CB 1.663 39.687 38.000 0.040 0.000 1.251 195 I HN 0.669 nan 8.210 nan 0.000 0.426 196 c N 5.420 123.722 118.600 -0.495 0.000 2.285 196 c HA 0.507 5.037 4.570 -0.066 0.000 0.335 196 c C -0.223 173.564 174.090 -0.505 0.000 1.267 196 c CA -0.603 55.115 56.329 -1.017 0.000 1.762 196 c CB -0.890 40.798 42.510 -1.370 0.000 2.365 196 c HN 0.826 nan 8.230 nan 0.000 0.527 197 N N 3.970 122.413 118.700 -0.428 0.000 2.437 197 N HA 0.552 5.253 4.740 -0.066 0.000 0.259 197 N C -1.019 174.352 175.510 -0.231 0.000 0.983 197 N CA -0.473 52.429 53.050 -0.245 0.000 0.937 197 N CB 1.695 40.083 38.487 -0.164 0.000 1.122 197 N HN 0.574 nan 8.380 nan 0.000 0.499 198 V N 2.091 121.890 119.914 -0.192 0.000 2.495 198 V HA 0.455 4.536 4.120 -0.066 0.000 0.298 198 V C -0.383 175.636 176.094 -0.126 0.000 1.031 198 V CA -0.760 61.437 62.300 -0.172 0.000 0.871 198 V CB 1.571 33.283 31.823 -0.184 0.000 0.988 198 V HN 0.665 nan 8.190 nan 0.000 0.432 199 N N 1.963 120.596 118.700 -0.112 0.000 2.352 199 N HA 0.317 5.018 4.740 -0.066 0.000 0.291 199 N C -1.134 174.344 175.510 -0.054 0.000 1.040 199 N CA -0.493 52.510 53.050 -0.077 0.000 0.864 199 N CB 1.468 39.910 38.487 -0.075 0.000 1.440 199 N HN 0.838 nan 8.380 nan 0.000 0.483 200 H N 3.775 122.755 119.070 -0.150 0.000 2.697 200 H HA 0.241 4.752 4.556 -0.074 0.000 0.270 200 H C 0.304 175.578 175.328 -0.090 0.000 1.188 200 H CA -0.245 55.711 56.048 -0.154 0.000 1.322 200 H CB 0.786 30.447 29.762 -0.168 0.000 1.405 200 H HN 0.559 nan 8.280 nan 0.000 0.502 201 K N 2.981 123.210 120.400 -0.285 0.000 2.097 201 K HA -0.074 4.207 4.320 -0.066 0.000 0.206 201 K C -1.048 175.365 176.600 -0.313 0.000 1.049 201 K CA 1.097 57.242 56.287 -0.236 0.000 0.933 201 K CB -0.558 31.844 32.500 -0.164 0.000 0.717 201 K HN 0.465 nan 8.250 nan 0.000 0.442 202 P HA -0.153 nan 4.420 nan 0.000 0.219 202 P C 1.008 178.183 177.300 -0.208 0.000 1.146 202 P CA 1.500 64.376 63.100 -0.374 0.000 0.808 202 P CB 0.076 31.525 31.700 -0.418 0.000 0.779 203 S N -3.362 112.217 115.700 -0.201 0.000 2.539 203 S HA 0.128 4.558 4.470 -0.066 0.000 0.221 203 S C 0.466 175.078 174.600 0.019 0.000 0.987 203 S CA -0.401 57.823 58.200 0.041 0.000 0.929 203 S CB -0.895 62.465 63.200 0.267 0.000 0.832 203 S HN -0.037 nan 8.310 nan 0.000 0.492 204 N N 1.386 120.061 118.700 -0.043 0.000 2.738 204 N HA -0.114 4.586 4.740 -0.066 0.000 0.249 204 N C -1.149 174.362 175.510 0.001 0.000 1.047 204 N CA 1.273 54.307 53.050 -0.027 0.000 0.707 204 N CB -1.983 36.493 38.487 -0.018 0.000 0.937 204 N HN 0.518 nan 8.380 nan 0.000 0.545 205 T N 1.111 115.679 114.554 0.023 0.000 2.809 205 T HA 0.357 4.667 4.350 -0.066 0.000 0.296 205 T C 0.402 175.098 174.700 -0.007 0.000 1.015 205 T CA -0.527 61.589 62.100 0.025 0.000 0.954 205 T CB 1.652 70.561 68.868 0.068 0.000 0.950 205 T HN 0.020 nan 8.240 nan 0.000 0.450 206 K N 2.418 122.801 120.400 -0.028 0.000 2.292 206 K HA 0.775 5.055 4.320 -0.066 0.000 0.257 206 K C -1.111 175.454 176.600 -0.059 0.000 0.940 206 K CA -0.835 55.423 56.287 -0.049 0.000 0.811 206 K CB 2.244 34.716 32.500 -0.047 0.000 1.120 206 K HN 0.274 nan 8.250 nan 0.000 0.428 207 V N 2.251 122.116 119.914 -0.081 0.000 2.808 207 V HA 0.271 4.352 4.120 -0.066 0.000 0.308 207 V C -1.232 174.798 176.094 -0.107 0.000 1.099 207 V CA -1.028 61.218 62.300 -0.090 0.000 0.920 207 V CB 2.305 34.062 31.823 -0.111 0.000 1.014 207 V HN 0.733 nan 8.190 nan 0.000 0.425 208 D N 3.028 123.373 120.400 -0.091 0.000 2.391 208 D HA 0.526 5.127 4.640 -0.066 0.000 0.245 208 D C -0.608 175.641 176.300 -0.085 0.000 1.069 208 D CA -0.548 53.392 54.000 -0.100 0.000 0.831 208 D CB 2.520 43.277 40.800 -0.071 0.000 1.204 208 D HN 0.406 nan 8.370 nan 0.000 0.503 209 K N 1.684 122.022 120.400 -0.104 0.000 2.450 209 K HA 0.216 4.496 4.320 -0.066 0.000 0.257 209 K C -0.668 175.926 176.600 -0.011 0.000 0.953 209 K CA -0.735 55.519 56.287 -0.056 0.000 0.844 209 K CB 1.215 33.675 32.500 -0.068 0.000 1.103 209 K HN 0.111 nan 8.250 nan 0.000 0.429 210 K N 3.478 123.898 120.400 0.034 0.000 2.339 210 K HA 0.267 4.548 4.320 -0.066 0.000 0.286 210 K C -1.036 175.640 176.600 0.128 0.000 1.050 210 K CA -0.505 55.834 56.287 0.087 0.000 0.956 210 K CB 0.686 33.226 32.500 0.067 0.000 0.990 210 K HN 0.370 nan 8.250 nan 0.000 0.475 211 V N 5.570 125.608 119.914 0.207 0.000 2.384 211 V HA 0.295 4.375 4.120 -0.066 0.000 0.287 211 V C -0.483 175.738 176.094 0.212 0.000 1.020 211 V CA -0.577 61.856 62.300 0.222 0.000 0.850 211 V CB 1.085 33.096 31.823 0.314 0.000 0.987 211 V HN 0.972 nan 8.190 nan 0.000 0.436 212 E N 5.216 125.507 120.200 0.151 0.000 2.429 212 E HA 0.693 5.003 4.350 -0.066 0.000 0.276 212 E C -3.126 173.532 176.600 0.097 0.000 0.953 212 E CA -2.487 53.993 56.400 0.132 0.000 0.787 212 E CB 2.127 31.892 29.700 0.108 0.000 1.307 212 E HN 0.346 nan 8.360 nan 0.000 0.458 213 P HA 0.064 nan 4.420 nan 0.000 0.269 213 P C -0.527 176.804 177.300 0.052 0.000 1.209 213 P CA -0.270 62.866 63.100 0.059 0.000 0.776 213 P CB 0.498 32.229 31.700 0.052 0.000 0.876 214 K N 0.000 120.426 120.400 0.043 0.000 2.780 214 K HA 0.000 4.280 4.320 -0.066 0.000 0.191 214 K CA 0.000 56.309 56.287 0.036 0.000 0.838 214 K CB 0.000 32.518 32.500 0.030 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543