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 2r0k_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIT GSAIHWVRQA PGKGLEWVAI DATA SEQUENCE IPNGGYTYYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcARSARFSF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 0.000 176.565 176.600 -0.058 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 V N 2.502 122.333 119.914 -0.139 0.000 2.585 2 V HA 0.139 4.267 4.120 0.015 0.000 0.296 2 V C 0.190 176.096 176.094 -0.312 0.000 1.035 2 V CA 0.605 62.720 62.300 -0.308 0.000 1.084 2 V CB 0.418 31.748 31.823 -0.822 0.000 0.953 2 V HN 0.380 nan 8.190 nan 0.000 0.483 3 Q N 4.139 123.843 119.800 -0.161 0.000 2.646 3 Q HA 0.506 4.855 4.340 0.015 0.000 0.260 3 Q C -2.296 173.731 176.000 0.045 0.000 0.975 3 Q CA -1.025 54.748 55.803 -0.049 0.000 0.936 3 Q CB 1.241 29.974 28.738 -0.009 0.000 1.591 3 Q HN 0.371 nan 8.270 nan 0.000 0.412 4 L N 2.105 123.369 121.223 0.069 0.000 2.309 4 L HA 0.703 5.051 4.340 0.015 0.000 0.282 4 L C -0.608 176.284 176.870 0.037 0.000 1.036 4 L CA -0.909 53.962 54.840 0.052 0.000 0.806 4 L CB 1.721 43.799 42.059 0.031 0.000 1.220 4 L HN 0.700 nan 8.230 nan 0.000 0.429 5 V N 3.176 123.096 119.914 0.011 0.000 2.483 5 V HA 0.421 4.550 4.120 0.015 0.000 0.297 5 V C -0.115 175.995 176.094 0.027 0.000 1.027 5 V CA -0.826 61.489 62.300 0.025 0.000 0.855 5 V CB 2.085 33.919 31.823 0.018 0.000 0.995 5 V HN 0.723 nan 8.190 nan 0.000 0.424 6 E N 2.036 122.269 120.200 0.056 0.000 2.227 6 E HA 0.843 5.202 4.350 0.015 0.000 0.268 6 E C -0.807 175.856 176.600 0.105 0.000 0.990 6 E CA -0.521 55.941 56.400 0.103 0.000 0.856 6 E CB 2.034 31.817 29.700 0.138 0.000 1.159 6 E HN 0.634 nan 8.360 nan 0.000 0.401 7 S N -0.596 115.187 115.700 0.137 0.000 2.556 7 S HA 0.580 5.059 4.470 0.015 0.000 0.280 7 S C -0.019 174.630 174.600 0.082 0.000 1.141 7 S CA -0.098 58.156 58.200 0.090 0.000 0.883 7 S CB 1.697 64.939 63.200 0.069 0.000 1.103 7 S HN 0.838 nan 8.310 nan 0.000 0.453 8 G N 1.111 109.930 108.800 0.032 0.000 2.421 8 G HA2 -0.009 3.960 3.960 0.015 0.000 0.188 8 G HA3 -0.009 3.960 3.960 0.015 0.000 0.188 8 G C 0.407 175.277 174.900 -0.050 0.000 1.001 8 G CA -0.039 45.054 45.100 -0.012 0.000 0.693 8 G HN 1.152 nan 8.290 nan 0.000 0.479 9 G N -0.124 108.656 108.800 -0.033 0.000 2.539 9 G HA2 0.749 4.718 3.960 0.015 0.000 0.258 9 G HA3 0.749 4.718 3.960 0.015 0.000 0.258 9 G C 0.576 175.454 174.900 -0.036 0.000 1.202 9 G CA 0.904 45.973 45.100 -0.052 0.000 0.851 9 G HN 1.620 nan 8.290 nan 0.000 0.556 10 G N -0.639 108.140 108.800 -0.036 0.000 2.455 10 G HA2 0.429 4.397 3.960 0.015 0.000 0.223 10 G HA3 0.429 4.397 3.960 0.015 0.000 0.223 10 G C -1.556 173.341 174.900 -0.005 0.000 1.226 10 G CA -0.379 44.706 45.100 -0.025 0.000 0.948 10 G HN 1.154 nan 8.290 nan 0.000 0.478 11 L N 0.733 121.964 121.223 0.013 0.000 2.326 11 L HA 0.874 5.223 4.340 0.015 0.000 0.278 11 L C -0.043 176.859 176.870 0.053 0.000 1.092 11 L CA -0.739 54.140 54.840 0.065 0.000 0.810 11 L CB 1.215 43.343 42.059 0.114 0.000 1.153 11 L HN 1.153 nan 8.230 nan 0.000 0.439 12 V N 4.294 124.248 119.914 0.067 0.000 3.077 12 V HA 0.446 4.575 4.120 0.015 0.000 0.299 12 V C -1.070 175.053 176.094 0.049 0.000 1.276 12 V CA -0.664 61.656 62.300 0.035 0.000 0.993 12 V CB 2.432 34.248 31.823 -0.011 0.000 1.076 12 V HN 0.867 nan 8.190 nan 0.000 0.434 13 Q N 5.166 124.983 119.800 0.028 0.000 2.288 13 Q HA 0.471 4.820 4.340 0.015 0.000 0.254 13 Q C -2.560 173.451 176.000 0.017 0.000 0.932 13 Q CA -1.639 54.179 55.803 0.025 0.000 0.902 13 Q CB 1.163 29.909 28.738 0.012 0.000 1.203 13 Q HN 0.500 nan 8.270 nan 0.000 0.415 14 P HA 0.091 nan 4.420 nan 0.000 0.262 14 P C 0.171 177.477 177.300 0.010 0.000 1.199 14 P CA 0.842 63.956 63.100 0.023 0.000 0.763 14 P CB 0.533 32.248 31.700 0.026 0.000 0.790 15 G N 2.093 110.897 108.800 0.007 0.000 2.144 15 G HA2 -0.115 3.854 3.960 0.015 0.000 0.218 15 G HA3 -0.115 3.854 3.960 0.015 0.000 0.218 15 G C 0.543 175.432 174.900 -0.019 0.000 0.988 15 G CA -0.274 44.823 45.100 -0.004 0.000 0.659 15 G HN 0.839 nan 8.290 nan 0.000 0.522 16 G N -0.823 107.963 108.800 -0.023 0.000 2.543 16 G HA2 0.689 4.658 3.960 0.015 0.000 0.267 16 G HA3 0.689 4.658 3.960 0.015 0.000 0.267 16 G C -0.108 174.747 174.900 -0.074 0.000 1.406 16 G CA 0.477 45.552 45.100 -0.042 0.000 1.048 16 G HN 1.159 nan 8.290 nan 0.000 0.548 17 S N -1.397 114.246 115.700 -0.095 0.000 2.546 17 S HA 0.636 5.115 4.470 0.015 0.000 0.272 17 S C -1.211 173.290 174.600 -0.166 0.000 1.140 17 S CA -0.525 57.590 58.200 -0.142 0.000 0.920 17 S CB 0.879 64.005 63.200 -0.123 0.000 1.083 17 S HN 0.453 nan 8.310 nan 0.000 0.476 18 L N 3.205 124.284 121.223 -0.240 0.000 2.422 18 L HA 0.632 4.981 4.340 0.015 0.000 0.264 18 L C -0.347 176.346 176.870 -0.295 0.000 0.984 18 L CA -0.747 53.944 54.840 -0.248 0.000 0.819 18 L CB 2.301 44.197 42.059 -0.271 0.000 1.330 18 L HN 0.577 nan 8.230 nan 0.000 0.410 19 R N 2.414 122.777 120.500 -0.227 0.000 2.393 19 R HA 0.713 5.062 4.340 0.015 0.000 0.310 19 R C -1.653 174.541 176.300 -0.177 0.000 0.968 19 R CA -0.596 55.376 56.100 -0.213 0.000 0.867 19 R CB 1.336 31.535 30.300 -0.167 0.000 1.124 19 R HN 0.385 nan 8.270 nan 0.000 0.450 20 L N 1.762 122.864 121.223 -0.201 0.000 2.333 20 L HA 0.505 4.854 4.340 0.015 0.000 0.269 20 L C -0.687 176.283 176.870 0.167 0.000 1.010 20 L CA -0.179 54.592 54.840 -0.114 0.000 0.818 20 L CB 2.408 44.206 42.059 -0.435 0.000 1.306 20 L HN 0.639 nan 8.230 nan 0.000 0.430 21 S N 0.350 116.233 115.700 0.305 0.000 2.532 21 S HA 0.448 4.927 4.470 0.015 0.000 0.299 21 S C -1.169 173.607 174.600 0.295 0.000 1.105 21 S CA -0.520 57.875 58.200 0.325 0.000 1.018 21 S CB 1.534 64.895 63.200 0.268 0.000 1.021 21 S HN 0.653 nan 8.310 nan 0.000 0.483 22 c N 4.311 122.997 118.600 0.144 0.000 2.409 22 c HA 0.752 5.331 4.570 0.015 0.000 0.297 22 c C 0.397 174.403 174.090 -0.140 0.000 1.083 22 c CA -0.545 55.751 56.329 -0.055 0.000 1.515 22 c CB -1.713 40.624 42.510 -0.289 0.000 1.869 22 c HN 0.917 nan 8.230 nan 0.000 0.413 23 A N 5.031 127.794 122.820 -0.095 0.000 2.391 23 A HA 0.678 5.007 4.320 0.015 0.000 0.316 23 A C 0.709 178.221 177.584 -0.120 0.000 1.381 23 A CA 0.142 52.109 52.037 -0.117 0.000 0.998 23 A CB 0.025 18.988 19.000 -0.062 0.000 1.147 23 A HN 1.450 nan 8.150 nan 0.000 0.545 24 A N 2.218 124.922 122.820 -0.194 0.000 2.425 24 A HA 0.615 4.944 4.320 0.015 0.000 0.242 24 A C 0.601 178.042 177.584 -0.239 0.000 1.077 24 A CA 0.528 52.412 52.037 -0.255 0.000 0.781 24 A CB 0.281 18.899 19.000 -0.636 0.000 1.020 24 A HN 1.761 nan 8.150 nan 0.000 0.494 25 S N -0.329 115.268 115.700 -0.172 0.000 2.563 25 S HA 0.542 5.021 4.470 0.015 0.000 0.279 25 S C 0.251 174.845 174.600 -0.010 0.000 1.155 25 S CA 0.608 58.746 58.200 -0.104 0.000 0.928 25 S CB 0.585 63.752 63.200 -0.055 0.000 1.107 25 S HN 2.698 nan 8.310 nan 0.000 0.462 26 G N 2.601 111.393 108.800 -0.013 0.000 2.232 26 G HA2 -0.117 3.852 3.960 0.015 0.000 0.226 26 G HA3 -0.117 3.852 3.960 0.015 0.000 0.226 26 G C -0.172 174.824 174.900 0.161 0.000 0.996 26 G CA 0.539 45.668 45.100 0.048 0.000 0.626 26 G HN 1.839 nan 8.290 nan 0.000 0.509 27 F N 0.288 120.175 119.950 -0.106 0.000 2.664 27 F HA 0.829 5.363 4.527 0.013 0.000 0.317 27 F C -0.025 175.741 175.800 -0.056 0.000 1.108 27 F CA -0.931 57.027 58.000 -0.070 0.000 0.957 27 F CB 0.779 39.738 39.000 -0.068 0.000 1.365 27 F HN 0.448 nan 8.300 nan 0.000 0.475 28 T N -0.408 114.089 114.554 -0.095 0.000 2.882 28 T HA 0.429 4.788 4.350 0.015 0.000 0.287 28 T C 0.962 175.509 174.700 -0.255 0.000 0.992 28 T CA -0.525 61.447 62.100 -0.213 0.000 1.076 28 T CB 1.047 69.875 68.868 -0.066 0.000 0.961 28 T HN 0.738 nan 8.240 nan 0.000 0.490 29 I N 1.876 122.247 120.570 -0.332 0.000 2.286 29 I HA -0.174 4.005 4.170 0.015 0.000 0.248 29 I C 2.597 178.688 176.117 -0.043 0.000 1.115 29 I CA 1.306 62.482 61.300 -0.206 0.000 1.392 29 I CB -0.394 37.480 38.000 -0.211 0.000 1.065 29 I HN 0.802 nan 8.210 nan 0.000 0.418 30 T N -0.197 114.335 114.554 -0.038 0.000 2.788 30 T HA -0.089 4.270 4.350 0.015 0.000 0.268 30 T C 1.450 176.168 174.700 0.031 0.000 1.044 30 T CA 1.286 63.385 62.100 -0.002 0.000 1.139 30 T CB -0.508 68.357 68.868 -0.006 0.000 0.867 30 T HN 0.509 nan 8.240 nan 0.000 0.454 31 G N 0.635 109.467 108.800 0.054 0.000 3.882 31 G HA2 0.471 4.440 3.960 0.015 0.000 0.283 31 G HA3 0.471 4.440 3.960 0.015 0.000 0.283 31 G C -0.294 174.671 174.900 0.108 0.000 1.283 31 G CA -0.249 44.895 45.100 0.074 0.000 1.402 31 G HN 0.313 nan 8.290 nan 0.000 0.618 32 S N -1.181 114.581 115.700 0.103 0.000 2.551 32 S HA 0.489 4.967 4.470 0.015 0.000 0.325 32 S C 0.005 174.655 174.600 0.082 0.000 0.963 32 S CA -0.276 58.003 58.200 0.131 0.000 0.876 32 S CB 0.077 63.456 63.200 0.299 0.000 1.132 32 S HN 0.951 nan 8.310 nan 0.000 0.458 33 A N 4.542 127.378 122.820 0.027 0.000 2.425 33 A HA 0.653 4.982 4.320 0.015 0.000 0.242 33 A C -0.098 177.394 177.584 -0.153 0.000 1.077 33 A CA 0.002 51.998 52.037 -0.068 0.000 0.781 33 A CB 0.125 19.071 19.000 -0.090 0.000 1.020 33 A HN 0.678 nan 8.150 nan 0.000 0.494 34 I N 1.563 121.974 120.570 -0.265 0.000 2.465 34 I HA 0.375 4.554 4.170 0.015 0.000 0.291 34 I C -0.401 175.437 176.117 -0.465 0.000 1.014 34 I CA -0.219 60.901 61.300 -0.300 0.000 1.093 34 I CB 1.108 39.000 38.000 -0.181 0.000 1.267 34 I HN 0.748 nan 8.210 nan 0.000 0.431 35 H N 3.907 122.789 119.070 -0.312 0.000 2.710 35 H HA 0.516 5.080 4.556 0.014 0.000 0.361 35 H C -1.417 173.715 175.328 -0.327 0.000 1.175 35 H CA -0.285 55.629 56.048 -0.224 0.000 1.206 35 H CB 1.739 31.301 29.762 -0.333 0.000 1.750 35 H HN 0.451 nan 8.280 nan 0.000 0.553 36 W N 1.369 122.622 121.300 -0.079 0.000 2.538 36 W HA 0.542 5.212 4.660 0.016 0.000 0.322 36 W C -1.157 175.353 176.519 -0.015 0.000 1.028 36 W CA -0.578 56.758 57.345 -0.015 0.000 1.228 36 W CB 1.427 30.911 29.460 0.040 0.000 1.356 36 W HN 0.218 nan 8.180 nan 0.000 0.452 37 V N 5.229 125.333 119.914 0.317 0.000 2.398 37 V HA 0.533 4.662 4.120 0.015 0.000 0.286 37 V C 0.252 176.583 176.094 0.395 0.000 1.026 37 V CA -1.123 61.399 62.300 0.371 0.000 0.868 37 V CB 1.043 33.176 31.823 0.516 0.000 0.982 37 V HN 0.571 nan 8.190 nan 0.000 0.443 38 R N 3.821 124.420 120.500 0.165 0.000 2.691 38 R HA 0.823 5.172 4.340 0.015 0.000 0.259 38 R C -0.727 175.602 176.300 0.048 0.000 1.048 38 R CA -0.887 55.139 56.100 -0.123 0.000 1.086 38 R CB 1.710 31.595 30.300 -0.690 0.000 1.166 38 R HN 0.634 nan 8.270 nan 0.000 0.526 39 Q N 0.830 120.621 119.800 -0.015 0.000 2.280 39 Q HA 0.436 4.785 4.340 0.015 0.000 0.259 39 Q C -1.725 174.289 176.000 0.024 0.000 0.964 39 Q CA -0.560 55.292 55.803 0.083 0.000 0.844 39 Q CB 2.282 31.169 28.738 0.248 0.000 1.334 39 Q HN 0.872 nan 8.270 nan 0.000 0.423 40 A N 4.648 127.486 122.820 0.030 0.000 2.304 40 A HA 0.513 4.842 4.320 0.015 0.000 0.271 40 A C -1.921 175.699 177.584 0.059 0.000 1.091 40 A CA -1.189 50.873 52.037 0.042 0.000 0.812 40 A CB 0.017 19.045 19.000 0.047 0.000 1.056 40 A HN 0.729 nan 8.150 nan 0.000 0.489 41 P HA -0.210 nan 4.420 nan 0.000 0.218 41 P C 1.377 178.714 177.300 0.062 0.000 1.165 41 P CA 2.545 65.686 63.100 0.068 0.000 0.922 41 P CB 0.118 31.869 31.700 0.084 0.000 0.794 42 G N -2.717 106.119 108.800 0.060 0.000 2.986 42 G HA2 0.024 3.993 3.960 0.015 0.000 0.213 42 G HA3 0.024 3.993 3.960 0.015 0.000 0.213 42 G C 0.503 175.429 174.900 0.043 0.000 1.156 42 G CA 0.120 45.251 45.100 0.050 0.000 0.763 42 G HN 0.218 nan 8.290 nan 0.000 0.547 43 K N -0.025 120.404 120.400 0.048 0.000 2.240 43 K HA 0.623 4.952 4.320 0.015 0.000 0.237 43 K C 1.025 177.652 176.600 0.045 0.000 1.027 43 K CA -0.076 56.238 56.287 0.044 0.000 0.937 43 K CB 0.631 33.159 32.500 0.047 0.000 1.171 43 K HN 0.036 nan 8.250 nan 0.000 0.479 44 G N -0.235 108.591 108.800 0.043 0.000 2.494 44 G HA2 0.395 4.363 3.960 0.015 0.000 0.270 44 G HA3 0.395 4.363 3.960 0.015 0.000 0.270 44 G C -0.833 174.107 174.900 0.067 0.000 1.423 44 G CA -0.671 44.454 45.100 0.042 0.000 1.055 44 G HN 0.325 nan 8.290 nan 0.000 0.536 45 L N 0.201 121.470 121.223 0.076 0.000 2.272 45 L HA 0.405 4.753 4.340 0.015 0.000 0.289 45 L C 0.097 177.066 176.870 0.165 0.000 1.032 45 L CA -0.234 54.685 54.840 0.131 0.000 0.810 45 L CB 1.628 43.764 42.059 0.128 0.000 1.205 45 L HN 0.496 nan 8.230 nan 0.000 0.422 46 E N 3.285 123.596 120.200 0.184 0.000 2.145 46 E HA 0.107 4.466 4.350 0.015 0.000 0.262 46 E C -1.332 175.430 176.600 0.270 0.000 0.883 46 E CA -0.818 55.699 56.400 0.195 0.000 0.748 46 E CB 1.123 30.890 29.700 0.111 0.000 1.140 46 E HN 0.506 nan 8.360 nan 0.000 0.417 47 W N 5.795 127.196 121.300 0.167 0.000 2.210 47 W HA 0.131 4.800 4.660 0.013 0.000 0.330 47 W C 0.470 177.098 176.519 0.181 0.000 1.334 47 W CA 0.110 57.581 57.345 0.211 0.000 1.227 47 W CB 0.854 30.443 29.460 0.215 0.000 1.178 47 W HN 0.378 nan 8.180 nan 0.000 0.560 48 V N 2.266 121.736 119.914 -0.739 0.000 3.250 48 V HA 0.639 4.767 4.120 0.015 0.000 0.240 48 V C 0.377 175.694 176.094 -1.296 0.000 1.275 48 V CA 0.370 62.220 62.300 -0.750 0.000 1.206 48 V CB -0.551 31.104 31.823 -0.279 0.000 0.976 48 V HN 0.872 nan 8.190 nan 0.000 0.467 49 A N 0.150 122.133 122.820 -1.394 0.000 2.520 49 A HA 0.841 5.170 4.320 0.015 0.000 0.298 49 A C -1.410 175.998 177.584 -0.294 0.000 1.051 49 A CA -0.374 51.165 52.037 -0.829 0.000 0.690 49 A CB 2.059 20.820 19.000 -0.399 0.000 1.281 49 A HN 0.579 nan 8.150 nan 0.000 0.402 50 I N 2.844 123.437 120.570 0.038 0.000 2.569 50 I HA 0.734 4.912 4.170 0.015 0.000 0.296 50 I C -0.764 175.227 176.117 -0.210 0.000 1.028 50 I CA -0.891 60.417 61.300 0.014 0.000 1.082 50 I CB 1.324 39.450 38.000 0.210 0.000 1.264 50 I HN 0.848 nan 8.210 nan 0.000 0.429 51 I N 6.909 127.353 120.570 -0.211 0.000 4.235 51 I HA 0.661 4.840 4.170 0.015 0.000 0.228 51 I C -2.396 173.655 176.117 -0.110 0.000 1.088 51 I CA -1.718 59.485 61.300 -0.161 0.000 1.466 51 I CB 2.731 40.680 38.000 -0.084 0.000 1.351 51 I HN 0.491 nan 8.210 nan 0.000 0.433 52 P HA 0.226 nan 4.420 nan 0.000 0.520 52 P C -1.291 176.018 177.300 0.015 0.000 1.128 52 P CA -0.176 62.927 63.100 0.005 0.000 2.278 52 P CB 0.155 31.840 31.700 -0.026 0.000 1.390 53 N N -0.384 118.334 118.700 0.031 0.000 2.420 53 N HA 0.046 4.795 4.740 0.015 0.000 0.185 53 N C 1.818 177.354 175.510 0.044 0.000 1.033 53 N CA 1.015 54.084 53.050 0.032 0.000 0.879 53 N CB -1.128 37.379 38.487 0.032 0.000 1.071 53 N HN -0.082 nan 8.380 nan 0.000 0.437 54 G N -1.299 107.541 108.800 0.066 0.000 2.683 54 G HA2 0.324 4.293 3.960 0.015 0.000 0.213 54 G HA3 0.324 4.293 3.960 0.015 0.000 0.213 54 G C 1.059 176.020 174.900 0.103 0.000 1.142 54 G CA 0.197 45.345 45.100 0.080 0.000 0.793 54 G HN 0.701 nan 8.290 nan 0.000 0.534 55 G N -1.016 107.845 108.800 0.102 0.000 2.162 55 G HA2 -0.329 3.640 3.960 0.015 0.000 0.260 55 G HA3 -0.329 3.640 3.960 0.015 0.000 0.260 55 G C 0.278 175.256 174.900 0.131 0.000 0.976 55 G CA 0.463 45.620 45.100 0.094 0.000 0.655 55 G HN 1.029 nan 8.290 nan 0.000 0.533 56 Y N 2.186 122.514 120.300 0.047 0.000 2.442 56 Y HA 0.489 5.048 4.550 0.015 0.000 0.330 56 Y C 0.543 176.489 175.900 0.076 0.000 1.129 56 Y CA 0.222 58.363 58.100 0.069 0.000 1.365 56 Y CB 0.989 39.485 38.460 0.062 0.000 1.233 56 Y HN 0.526 nan 8.280 nan 0.000 0.529 57 T N 4.329 118.581 114.554 -0.504 0.000 2.949 57 T HA 0.327 4.686 4.350 0.015 0.000 0.300 57 T C -1.520 172.959 174.700 -0.367 0.000 0.988 57 T CA -0.659 61.146 62.100 -0.491 0.000 0.993 57 T CB 0.445 69.193 68.868 -0.200 0.000 0.984 57 T HN 0.679 nan 8.240 nan 0.000 0.442 58 Y N 2.957 122.950 120.300 -0.512 0.000 2.387 58 Y HA 0.671 5.230 4.550 0.014 0.000 0.336 58 Y C -1.214 174.679 175.900 -0.012 0.000 1.067 58 Y CA -1.064 56.997 58.100 -0.064 0.000 1.114 58 Y CB 1.273 39.791 38.460 0.097 0.000 1.208 58 Y HN 0.754 nan 8.280 nan 0.000 0.458 59 Y N 2.195 122.375 120.300 -0.199 0.000 2.630 59 Y HA 0.740 5.299 4.550 0.015 0.000 0.337 59 Y C 0.119 176.004 175.900 -0.025 0.000 1.051 59 Y CA -1.085 56.926 58.100 -0.148 0.000 1.121 59 Y CB 1.330 39.674 38.460 -0.193 0.000 1.299 59 Y HN 0.690 nan 8.280 nan 0.000 0.498 60 A N 0.373 123.253 122.820 0.099 0.000 2.287 60 A HA 0.190 4.519 4.320 0.015 0.000 0.273 60 A C 0.657 178.288 177.584 0.079 0.000 1.091 60 A CA -0.290 51.884 52.037 0.228 0.000 0.817 60 A CB 0.164 19.238 19.000 0.124 0.000 1.069 60 A HN 0.886 nan 8.150 nan 0.000 0.492 61 D N 0.534 120.992 120.400 0.096 0.000 2.097 61 D HA -0.149 4.500 4.640 0.015 0.000 0.195 61 D C 2.391 178.682 176.300 -0.015 0.000 0.989 61 D CA 2.231 56.252 54.000 0.036 0.000 0.827 61 D CB -0.259 40.578 40.800 0.061 0.000 0.966 61 D HN 0.645 nan 8.370 nan 0.000 0.456 62 S N -0.457 115.229 115.700 -0.022 0.000 2.440 62 S HA -0.109 4.370 4.470 0.015 0.000 0.238 62 S C 1.984 176.494 174.600 -0.149 0.000 1.010 62 S CA 0.811 58.973 58.200 -0.064 0.000 0.972 62 S CB -0.154 63.013 63.200 -0.055 0.000 0.774 62 S HN 0.106 nan 8.310 nan 0.000 0.501 63 V N 0.456 120.245 119.914 -0.209 0.000 3.379 63 V HA 0.293 4.422 4.120 0.015 0.000 0.249 63 V C 0.878 176.845 176.094 -0.212 0.000 1.184 63 V CA -0.035 62.026 62.300 -0.397 0.000 1.106 63 V CB -0.149 31.328 31.823 -0.577 0.000 0.826 63 V HN 0.348 nan 8.190 nan 0.000 0.465 64 K N 0.715 121.025 120.400 -0.150 0.000 2.466 64 K HA 0.257 4.586 4.320 0.015 0.000 0.278 64 K C 1.022 177.516 176.600 -0.176 0.000 1.048 64 K CA 1.111 57.283 56.287 -0.191 0.000 1.088 64 K CB 0.055 32.481 32.500 -0.123 0.000 0.884 64 K HN 0.480 nan 8.250 nan 0.000 0.478 65 G N 3.453 112.101 108.800 -0.253 0.000 2.137 65 G HA2 -0.274 3.695 3.960 0.015 0.000 0.237 65 G HA3 -0.274 3.695 3.960 0.015 0.000 0.237 65 G C 0.472 175.319 174.900 -0.088 0.000 1.002 65 G CA 0.451 45.452 45.100 -0.164 0.000 0.702 65 G HN 0.750 nan 8.290 nan 0.000 0.515 66 R N -2.122 118.355 120.500 -0.037 0.000 2.716 66 R HA 0.316 4.665 4.340 0.015 0.000 0.186 66 R C 0.325 176.729 176.300 0.174 0.000 0.830 66 R CA -0.019 56.140 56.100 0.097 0.000 1.059 66 R CB 0.384 30.812 30.300 0.212 0.000 1.531 66 R HN 0.226 nan 8.270 nan 0.000 0.633 67 F N 1.359 121.200 119.950 -0.181 0.000 2.408 67 F HA 0.451 4.986 4.527 0.014 0.000 0.325 67 F C 0.229 175.932 175.800 -0.163 0.000 1.082 67 F CA -0.334 57.586 58.000 -0.133 0.000 1.032 67 F CB 1.692 40.668 39.000 -0.040 0.000 1.259 67 F HN -0.278 nan 8.300 nan 0.000 0.503 68 T N 2.748 117.390 114.554 0.147 0.000 3.335 68 T HA 0.348 4.707 4.350 0.015 0.000 0.321 68 T C -0.879 173.950 174.700 0.216 0.000 0.960 68 T CA -0.359 61.849 62.100 0.179 0.000 1.034 68 T CB 0.969 69.841 68.868 0.005 0.000 1.040 68 T HN 0.493 nan 8.240 nan 0.000 0.454 69 I N 3.890 124.665 120.570 0.340 0.000 2.396 69 I HA 0.703 4.882 4.170 0.015 0.000 0.292 69 I C 0.134 176.324 176.117 0.121 0.000 0.999 69 I CA 0.245 61.613 61.300 0.114 0.000 1.310 69 I CB 0.656 38.622 38.000 -0.057 0.000 1.404 69 I HN 0.792 nan 8.210 nan 0.000 0.496 70 S N 5.763 121.551 115.700 0.147 0.000 2.705 70 S HA 0.956 5.435 4.470 0.015 0.000 0.280 70 S C -1.065 173.641 174.600 0.178 0.000 1.174 70 S CA -0.558 57.736 58.200 0.158 0.000 0.823 70 S CB 1.763 65.064 63.200 0.169 0.000 1.162 70 S HN 0.993 nan 8.310 nan 0.000 0.487 71 A N 0.318 123.233 122.820 0.159 0.000 2.547 71 A HA 0.707 5.035 4.320 0.015 0.000 0.297 71 A C -2.005 175.653 177.584 0.123 0.000 1.056 71 A CA -0.481 51.604 52.037 0.081 0.000 0.688 71 A CB 1.777 20.777 19.000 -0.001 0.000 1.282 71 A HN 0.783 nan 8.150 nan 0.000 0.400 72 D N 1.613 122.075 120.400 0.102 0.000 2.472 72 D HA 0.340 4.989 4.640 0.015 0.000 0.234 72 D C 1.173 177.478 176.300 0.008 0.000 1.088 72 D CA 0.476 54.538 54.000 0.104 0.000 0.882 72 D CB 1.474 42.396 40.800 0.203 0.000 1.037 72 D HN 0.453 nan 8.370 nan 0.000 0.520 73 T N 1.389 115.942 114.554 -0.002 0.000 2.803 73 T HA -0.183 4.175 4.350 0.015 0.000 0.269 73 T C 1.801 176.477 174.700 -0.040 0.000 1.052 73 T CA 2.385 64.465 62.100 -0.033 0.000 1.136 73 T CB 0.069 68.925 68.868 -0.020 0.000 0.864 73 T HN 0.406 nan 8.240 nan 0.000 0.467 74 S N 0.805 116.494 115.700 -0.018 0.000 2.345 74 S HA -0.004 4.474 4.470 0.015 0.000 0.220 74 S C 2.092 176.673 174.600 -0.030 0.000 1.031 74 S CA 0.763 58.951 58.200 -0.020 0.000 0.996 74 S CB -0.461 62.736 63.200 -0.005 0.000 0.882 74 S HN 0.563 nan 8.310 nan 0.000 0.445 75 K N 1.000 121.390 120.400 -0.017 0.000 2.362 75 K HA 0.045 4.373 4.320 0.015 0.000 0.200 75 K C 0.181 176.737 176.600 -0.073 0.000 1.046 75 K CA 0.559 56.832 56.287 -0.023 0.000 0.952 75 K CB -0.397 32.117 32.500 0.023 0.000 0.753 75 K HN 0.435 nan 8.250 nan 0.000 0.466 76 N N 1.147 119.785 118.700 -0.103 0.000 2.746 76 N HA -0.121 4.628 4.740 0.015 0.000 0.250 76 N C -1.716 173.667 175.510 -0.212 0.000 1.055 76 N CA 0.951 53.895 53.050 -0.176 0.000 0.699 76 N CB -1.006 37.354 38.487 -0.211 0.000 0.919 76 N HN 0.075 nan 8.380 nan 0.000 0.548 77 T N -0.434 113.986 114.554 -0.224 0.000 2.900 77 T HA 0.852 5.211 4.350 0.015 0.000 0.295 77 T C -0.134 174.271 174.700 -0.492 0.000 1.044 77 T CA -0.062 61.818 62.100 -0.366 0.000 0.995 77 T CB 1.980 70.595 68.868 -0.421 0.000 1.072 77 T HN 0.420 nan 8.240 nan 0.000 0.473 78 A N 1.747 124.277 122.820 -0.482 0.000 2.322 78 A HA 0.935 5.263 4.320 0.015 0.000 0.327 78 A C -1.687 175.625 177.584 -0.454 0.000 1.134 78 A CA -0.677 51.156 52.037 -0.341 0.000 0.831 78 A CB 0.854 19.802 19.000 -0.087 0.000 1.288 78 A HN 0.771 nan 8.150 nan 0.000 0.472 79 Y N -1.129 119.294 120.300 0.205 0.000 2.634 79 Y HA 0.686 5.245 4.550 0.015 0.000 0.340 79 Y C -0.683 175.207 175.900 -0.016 0.000 1.058 79 Y CA -1.018 57.159 58.100 0.129 0.000 1.081 79 Y CB 2.121 40.589 38.460 0.014 0.000 1.295 79 Y HN 0.515 nan 8.280 nan 0.000 0.487 80 L N 2.364 123.500 121.223 -0.145 0.000 2.529 80 L HA 0.459 4.808 4.340 0.015 0.000 0.260 80 L C -0.817 175.805 176.870 -0.413 0.000 0.997 80 L CA -0.576 54.002 54.840 -0.437 0.000 0.885 80 L CB 0.948 42.343 42.059 -1.108 0.000 1.185 80 L HN 0.692 nan 8.230 nan 0.000 0.442 81 Q N 3.293 122.931 119.800 -0.269 0.000 2.492 81 Q HA 0.721 5.070 4.340 0.015 0.000 0.238 81 Q C -1.486 174.208 176.000 -0.510 0.000 1.045 81 Q CA 0.439 56.054 55.803 -0.314 0.000 0.934 81 Q CB 0.901 29.518 28.738 -0.202 0.000 1.276 81 Q HN 0.696 nan 8.270 nan 0.000 0.521 82 L N 2.149 123.381 121.223 0.015 0.000 2.795 82 L HA 0.346 4.695 4.340 0.015 0.000 0.260 82 L C -0.963 175.947 176.870 0.067 0.000 0.935 82 L CA -0.703 54.170 54.840 0.056 0.000 0.985 82 L CB 1.773 43.839 42.059 0.011 0.000 1.433 82 L HN 0.550 nan 8.230 nan 0.000 0.447 83 R N 1.297 121.854 120.500 0.096 0.000 2.679 83 R HA 0.492 4.841 4.340 0.015 0.000 0.269 83 R C 1.143 177.494 176.300 0.085 0.000 1.076 83 R CA 0.997 57.143 56.100 0.077 0.000 1.160 83 R CB 1.292 31.637 30.300 0.074 0.000 1.054 83 R HN 0.707 nan 8.270 nan 0.000 0.507 84 A N 2.401 125.263 122.820 0.070 0.000 1.883 84 A HA -0.202 4.127 4.320 0.015 0.000 0.217 84 A C 1.620 179.260 177.584 0.094 0.000 1.186 84 A CA 1.966 54.050 52.037 0.077 0.000 0.624 84 A CB -0.675 18.361 19.000 0.059 0.000 0.822 84 A HN 0.882 nan 8.150 nan 0.000 0.444 85 E N 0.567 120.817 120.200 0.083 0.000 2.273 85 E HA -0.173 4.185 4.350 0.015 0.000 0.198 85 E C 1.095 177.762 176.600 0.111 0.000 1.002 85 E CA 1.228 57.679 56.400 0.084 0.000 0.828 85 E CB -0.254 29.483 29.700 0.062 0.000 0.747 85 E HN 0.554 nan 8.360 nan 0.000 0.491 86 D N 0.206 120.695 120.400 0.148 0.000 2.350 86 D HA -0.052 4.597 4.640 0.015 0.000 0.216 86 D C -0.067 176.401 176.300 0.280 0.000 0.968 86 D CA 0.588 54.727 54.000 0.233 0.000 0.894 86 D CB -0.363 40.617 40.800 0.300 0.000 0.909 86 D HN 0.087 nan 8.370 nan 0.000 0.520 87 T N 1.324 115.998 114.554 0.201 0.000 2.822 87 T HA 0.365 4.724 4.350 0.015 0.000 0.288 87 T C 0.317 175.123 174.700 0.176 0.000 0.991 87 T CA 0.187 62.404 62.100 0.196 0.000 1.176 87 T CB 0.623 69.586 68.868 0.158 0.000 0.951 87 T HN 0.178 nan 8.240 nan 0.000 0.526 88 A N 3.083 126.030 122.820 0.212 0.000 2.515 88 A HA 0.616 4.944 4.320 0.015 0.000 0.292 88 A C -1.068 176.578 177.584 0.102 0.000 1.065 88 A CA -0.835 51.246 52.037 0.074 0.000 0.641 88 A CB 0.825 19.732 19.000 -0.156 0.000 1.306 88 A HN 0.573 nan 8.150 nan 0.000 0.441 89 V N 0.748 120.640 119.914 -0.036 0.000 2.439 89 V HA 0.457 4.586 4.120 0.015 0.000 0.282 89 V C -1.242 174.712 176.094 -0.233 0.000 1.039 89 V CA -0.007 62.241 62.300 -0.087 0.000 0.913 89 V CB 0.938 32.648 31.823 -0.188 0.000 0.983 89 V HN 0.658 nan 8.190 nan 0.000 0.460 90 Y N 4.521 124.744 120.300 -0.129 0.000 2.356 90 Y HA 0.542 5.100 4.550 0.013 0.000 0.334 90 Y C -0.317 175.620 175.900 0.062 0.000 0.958 90 Y CA -0.633 57.524 58.100 0.094 0.000 1.196 90 Y CB 0.974 39.586 38.460 0.253 0.000 1.137 90 Y HN 0.533 nan 8.280 nan 0.000 0.485 91 Y N 2.073 122.610 120.300 0.395 0.000 2.334 91 Y HA 0.515 5.071 4.550 0.010 0.000 0.328 91 Y C 0.490 176.407 175.900 0.028 0.000 1.130 91 Y CA -1.252 57.009 58.100 0.268 0.000 1.163 91 Y CB 0.977 39.695 38.460 0.430 0.000 1.207 91 Y HN 0.632 nan 8.280 nan 0.000 0.471 92 c N 0.764 119.203 118.600 -0.268 0.000 2.435 92 c HA 1.029 5.608 4.570 0.015 0.000 0.333 92 c C -0.024 173.764 174.090 -0.502 0.000 1.202 92 c CA -0.704 55.143 56.329 -0.803 0.000 1.830 92 c CB 0.343 41.839 42.510 -1.690 0.000 2.326 92 c HN 1.055 nan 8.230 nan 0.000 0.507 93 A N 2.271 124.714 122.820 -0.627 0.000 2.564 93 A HA 1.033 5.362 4.320 0.015 0.000 0.288 93 A C -0.734 176.530 177.584 -0.532 0.000 1.164 93 A CA -0.880 50.720 52.037 -0.728 0.000 0.712 93 A CB 1.517 19.637 19.000 -1.466 0.000 1.303 93 A HN 1.264 nan 8.150 nan 0.000 0.418 94 R N -0.480 119.757 120.500 -0.438 0.000 2.686 94 R HA 0.790 5.139 4.340 0.015 0.000 0.286 94 R C -1.464 174.725 176.300 -0.186 0.000 0.969 94 R CA -0.100 55.859 56.100 -0.234 0.000 0.898 94 R CB 1.575 31.787 30.300 -0.146 0.000 1.183 94 R HN 0.482 nan 8.270 nan 0.000 0.456 95 S N 1.320 117.001 115.700 -0.032 0.000 2.561 95 S HA 0.817 5.296 4.470 0.015 0.000 0.303 95 S C -0.443 174.201 174.600 0.075 0.000 1.110 95 S CA -0.149 58.112 58.200 0.102 0.000 1.034 95 S CB 1.777 65.154 63.200 0.295 0.000 1.010 95 S HN 0.877 nan 8.310 nan 0.000 0.482 96 A N 2.889 125.750 122.820 0.068 0.000 1.713 96 A HA 0.309 4.638 4.320 0.015 0.000 0.164 96 A C 0.083 177.729 177.584 0.103 0.000 1.618 96 A CA -0.599 51.477 52.037 0.065 0.000 1.267 96 A CB -0.061 18.974 19.000 0.057 0.000 1.054 96 A HN 0.733 nan 8.150 nan 0.000 0.713 97 R N -0.370 120.202 120.500 0.120 0.000 2.605 97 R HA 0.391 4.739 4.340 0.015 0.000 0.271 97 R C -0.664 175.794 176.300 0.264 0.000 1.418 97 R CA -0.184 56.034 56.100 0.196 0.000 1.102 97 R CB -1.018 29.348 30.300 0.109 0.000 1.131 97 R HN 0.309 nan 8.270 nan 0.000 0.554 98 F N -0.321 119.640 119.950 0.019 0.000 3.094 98 F HA -0.410 4.125 4.527 0.014 0.000 0.290 98 F C 0.041 175.846 175.800 0.009 0.000 0.799 98 F CA 1.529 59.535 58.000 0.011 0.000 0.979 98 F CB -1.241 37.753 39.000 -0.011 0.000 1.296 98 F HN 0.623 nan 8.300 nan 0.000 0.410 99 S N -2.501 113.292 115.700 0.156 0.000 2.615 99 S HA 0.508 4.986 4.470 0.015 0.000 0.268 99 S C -0.961 173.798 174.600 0.265 0.000 1.146 99 S CA -1.046 57.236 58.200 0.136 0.000 0.818 99 S CB 0.669 63.895 63.200 0.044 0.000 1.111 99 S HN -0.125 nan 8.310 nan 0.000 0.465 100 F N 3.874 123.784 119.950 -0.065 0.000 2.531 100 F HA 0.121 4.656 4.527 0.013 0.000 0.340 100 F C 1.540 177.330 175.800 -0.017 0.000 1.247 100 F CA -0.860 57.045 58.000 -0.159 0.000 1.027 100 F CB -0.715 38.099 39.000 -0.310 0.000 1.241 100 F HN 0.571 nan 8.300 nan 0.000 0.622 101 D N 0.498 120.931 120.400 0.056 0.000 2.366 101 D HA -0.073 4.576 4.640 0.015 0.000 0.205 101 D C -0.228 175.891 176.300 -0.300 0.000 1.022 101 D CA 0.479 54.413 54.000 -0.109 0.000 0.868 101 D CB -0.162 40.498 40.800 -0.234 0.000 0.953 101 D HN 0.249 nan 8.370 nan 0.000 0.514 102 Y N -0.495 119.797 120.300 -0.013 0.000 2.338 102 Y HA 0.437 4.993 4.550 0.010 0.000 0.333 102 Y C -0.929 174.943 175.900 -0.046 0.000 0.968 102 Y CA -1.292 56.799 58.100 -0.015 0.000 1.123 102 Y CB 1.212 39.548 38.460 -0.207 0.000 1.165 102 Y HN -0.209 nan 8.280 nan 0.000 0.452 103 W N 1.340 122.722 121.300 0.135 0.000 2.706 103 W HA 0.717 5.386 4.660 0.015 0.000 0.346 103 W C 0.456 177.031 176.519 0.094 0.000 1.071 103 W CA -1.054 56.338 57.345 0.077 0.000 1.206 103 W CB 1.504 30.985 29.460 0.035 0.000 1.413 103 W HN 0.687 nan 8.180 nan 0.000 0.542 104 G N 0.903 109.889 108.800 0.309 0.000 2.588 104 G HA2 0.206 4.175 3.960 0.015 0.000 0.281 104 G HA3 0.206 4.175 3.960 0.015 0.000 0.281 104 G C 0.636 175.737 174.900 0.335 0.000 1.236 104 G CA -0.318 44.923 45.100 0.235 0.000 0.969 104 G HN 0.507 nan 8.290 nan 0.000 0.504 105 Q N -0.295 119.645 119.800 0.233 0.000 2.245 105 Q HA 0.214 4.563 4.340 0.015 0.000 0.201 105 Q C 0.847 176.994 176.000 0.246 0.000 0.955 105 Q CA 1.332 57.271 55.803 0.226 0.000 0.870 105 Q CB -0.342 28.475 28.738 0.131 0.000 0.945 105 Q HN 1.871 nan 8.270 nan 0.000 0.461 106 G N 0.564 109.450 108.800 0.144 0.000 3.055 106 G HA2 -0.141 3.827 3.960 0.015 0.000 0.686 106 G HA3 -0.141 3.827 3.960 0.015 0.000 0.686 106 G C -0.972 173.892 174.900 -0.060 0.000 1.087 106 G CA -0.061 44.944 45.100 -0.160 0.000 0.779 106 G HN 0.344 nan 8.290 nan 0.000 0.599 107 T N 0.869 115.425 114.554 0.003 0.000 2.888 107 T HA 0.664 5.023 4.350 0.015 0.000 0.284 107 T C -0.237 174.504 174.700 0.068 0.000 1.017 107 T CA -0.550 61.581 62.100 0.052 0.000 1.022 107 T CB 1.267 70.197 68.868 0.102 0.000 1.013 107 T HN 1.500 nan 8.240 nan 0.000 0.465 108 L N 5.895 127.142 121.223 0.041 0.000 2.265 108 L HA 0.669 5.018 4.340 0.015 0.000 0.289 108 L C -1.041 175.868 176.870 0.066 0.000 1.033 108 L CA -0.310 54.564 54.840 0.056 0.000 0.814 108 L CB 0.998 43.058 42.059 0.000 0.000 1.203 108 L HN 0.424 nan 8.230 nan 0.000 0.423 109 V N 4.360 124.360 119.914 0.142 0.000 2.347 109 V HA 0.454 4.583 4.120 0.015 0.000 0.280 109 V C 0.008 176.170 176.094 0.114 0.000 1.021 109 V CA -0.418 61.935 62.300 0.088 0.000 0.847 109 V CB 1.398 33.236 31.823 0.025 0.000 0.990 109 V HN 0.847 nan 8.190 nan 0.000 0.444 110 T N 4.412 119.009 114.554 0.072 0.000 2.770 110 T HA 0.392 4.750 4.350 0.015 0.000 0.297 110 T C -0.349 174.434 174.700 0.139 0.000 0.997 110 T CA -0.317 61.846 62.100 0.105 0.000 0.949 110 T CB 1.474 70.364 68.868 0.036 0.000 0.941 110 T HN 0.429 nan 8.240 nan 0.000 0.457 111 V N 4.520 124.525 119.914 0.152 0.000 2.275 111 V HA 0.741 4.870 4.120 0.015 0.000 0.272 111 V C -0.175 176.004 176.094 0.141 0.000 1.028 111 V CA 0.090 62.468 62.300 0.130 0.000 0.810 111 V CB 0.127 32.007 31.823 0.096 0.000 1.043 111 V HN 1.078 nan 8.190 nan 0.000 0.453 112 S N 3.906 119.698 115.700 0.153 0.000 2.929 112 S HA 0.402 4.881 4.470 0.015 0.000 0.311 112 S C 0.338 174.968 174.600 0.050 0.000 1.213 112 S CA 0.231 58.487 58.200 0.094 0.000 0.908 112 S CB 1.479 64.733 63.200 0.091 0.000 1.287 112 S HN 0.751 nan 8.310 nan 0.000 0.594 113 S N -0.217 115.470 115.700 -0.021 0.000 2.575 113 S HA 0.626 5.105 4.470 0.015 0.000 0.237 113 S C 0.430 174.976 174.600 -0.091 0.000 0.975 113 S CA 0.036 58.212 58.200 -0.039 0.000 0.960 113 S CB -1.156 62.019 63.200 -0.043 0.000 0.822 113 S HN 1.010 nan 8.310 nan 0.000 0.472 114 A N 0.651 123.368 122.820 -0.171 0.000 2.246 114 A HA 0.775 5.104 4.320 0.015 0.000 0.291 114 A C 0.054 177.594 177.584 -0.073 0.000 1.103 114 A CA -0.434 51.421 52.037 -0.303 0.000 0.844 114 A CB 0.675 19.081 19.000 -0.989 0.000 1.136 114 A HN 0.378 nan 8.150 nan 0.000 0.500 115 S N 0.305 115.977 115.700 -0.047 0.000 2.449 115 S HA 0.420 4.899 4.470 0.015 0.000 0.310 115 S C -0.238 174.483 174.600 0.202 0.000 1.096 115 S CA -0.393 57.854 58.200 0.079 0.000 1.095 115 S CB 0.983 64.204 63.200 0.034 0.000 1.007 115 S HN 0.729 nan 8.310 nan 0.000 0.474 116 T N 4.200 118.903 114.554 0.248 0.000 2.709 116 T HA -0.022 4.337 4.350 0.015 0.000 0.269 116 T C 0.047 174.880 174.700 0.220 0.000 1.008 116 T CA 0.782 63.051 62.100 0.282 0.000 1.194 116 T CB -0.311 68.680 68.868 0.204 0.000 0.986 116 T HN 0.452 nan 8.240 nan 0.000 0.508 117 K N 2.017 122.565 120.400 0.246 0.000 2.378 117 K HA 0.572 4.900 4.320 0.015 0.000 0.252 117 K C 0.386 177.001 176.600 0.025 0.000 0.931 117 K CA -0.752 55.616 56.287 0.135 0.000 0.794 117 K CB 1.582 34.157 32.500 0.126 0.000 1.181 117 K HN 0.678 nan 8.250 nan 0.000 0.425 118 G N 3.222 112.013 108.800 -0.016 0.000 2.539 118 G HA2 0.345 4.314 3.960 0.015 0.000 0.258 118 G HA3 0.345 4.314 3.960 0.015 0.000 0.258 118 G C -2.476 172.351 174.900 -0.122 0.000 1.202 118 G CA -1.044 43.982 45.100 -0.123 0.000 0.851 118 G HN 0.450 nan 8.290 nan 0.000 0.556 119 P HA 0.295 nan 4.420 nan 0.000 0.292 119 P C -0.499 176.705 177.300 -0.159 0.000 1.283 119 P CA -0.527 62.495 63.100 -0.130 0.000 0.835 119 P CB 1.666 33.193 31.700 -0.288 0.000 1.017 120 S N 1.206 116.812 115.700 -0.158 0.000 2.523 120 S HA 0.321 4.800 4.470 0.015 0.000 0.275 120 S C 0.255 174.491 174.600 -0.607 0.000 1.281 120 S CA -0.587 57.370 58.200 -0.404 0.000 1.050 120 S CB 0.407 63.384 63.200 -0.372 0.000 0.937 120 S HN 0.239 nan 8.310 nan 0.000 0.492 121 V N 4.530 124.037 119.914 -0.677 0.000 2.357 121 V HA 0.472 4.601 4.120 0.015 0.000 0.284 121 V C -0.879 174.865 176.094 -0.585 0.000 1.018 121 V CA -0.547 61.452 62.300 -0.501 0.000 0.841 121 V CB 0.032 31.681 31.823 -0.291 0.000 0.991 121 V HN 0.717 nan 8.190 nan 0.000 0.437 122 F N 6.159 126.102 119.950 -0.012 0.000 2.492 122 F HA 0.687 5.224 4.527 0.015 0.000 0.327 122 F C -2.199 173.607 175.800 0.010 0.000 1.079 122 F CA -2.935 55.067 58.000 0.002 0.000 0.967 122 F CB 1.842 40.847 39.000 0.010 0.000 1.169 122 F HN 0.273 nan 8.300 nan 0.000 0.472 123 P HA 0.306 nan 4.420 nan 0.000 0.290 123 P C -1.043 176.343 177.300 0.142 0.000 1.276 123 P CA -0.322 62.870 63.100 0.154 0.000 0.808 123 P CB 1.162 32.941 31.700 0.132 0.000 0.966 124 L N 2.391 123.694 121.223 0.133 0.000 2.315 124 L HA 0.508 4.857 4.340 0.015 0.000 0.278 124 L C 0.873 177.794 176.870 0.085 0.000 1.088 124 L CA -0.776 54.121 54.840 0.095 0.000 0.899 124 L CB 0.331 42.442 42.059 0.087 0.000 1.277 124 L HN 0.338 nan 8.230 nan 0.000 0.431 125 A N 4.701 127.563 122.820 0.069 0.000 2.363 125 A HA 0.675 5.004 4.320 0.015 0.000 0.270 125 A C -1.959 175.648 177.584 0.039 0.000 1.121 125 A CA -1.050 51.024 52.037 0.062 0.000 0.800 125 A CB -0.048 18.987 19.000 0.059 0.000 1.052 125 A HN 0.437 nan 8.150 nan 0.000 0.493 135 T N 0.714 115.266 114.554 -0.004 0.000 2.925 135 T HA 0.717 5.076 4.350 0.015 0.000 0.285 135 T C -0.860 173.831 174.700 -0.016 0.000 1.021 135 T CA 0.470 62.563 62.100 -0.011 0.000 1.042 135 T CB 1.415 70.275 68.868 -0.013 0.000 1.037 135 T HN 1.100 nan 8.240 nan 0.000 0.481 136 A N 2.241 125.044 122.820 -0.029 0.000 2.359 136 A HA 0.825 5.154 4.320 0.015 0.000 0.303 136 A C -0.110 177.433 177.584 -0.068 0.000 1.066 136 A CA -0.646 51.371 52.037 -0.034 0.000 0.730 136 A CB 1.075 20.062 19.000 -0.022 0.000 1.211 136 A HN 1.112 nan 8.150 nan 0.000 0.439 137 A N 1.622 124.408 122.820 -0.056 0.000 2.286 137 A HA 0.848 5.177 4.320 0.015 0.000 0.286 137 A C -0.314 177.219 177.584 -0.085 0.000 1.097 137 A CA -0.119 51.874 52.037 -0.074 0.000 0.821 137 A CB 0.189 19.171 19.000 -0.030 0.000 1.076 137 A HN 2.053 nan 8.150 nan 0.000 0.490 138 L N -2.012 119.141 121.223 -0.116 0.000 2.622 138 L HA 0.994 5.343 4.340 0.015 0.000 0.258 138 L C -0.158 176.728 176.870 0.026 0.000 0.996 138 L CA 0.134 54.938 54.840 -0.059 0.000 0.858 138 L CB 1.394 43.380 42.059 -0.121 0.000 1.449 138 L HN 1.333 nan 8.230 nan 0.000 0.411 139 G N -0.852 108.066 108.800 0.196 0.000 2.570 139 G HA2 0.632 4.601 3.960 0.015 0.000 0.310 139 G HA3 0.632 4.601 3.960 0.015 0.000 0.310 139 G C -1.802 173.303 174.900 0.341 0.000 1.266 139 G CA -0.252 45.096 45.100 0.413 0.000 0.825 139 G HN 0.866 nan 8.290 nan 0.000 0.483 140 c N -0.939 117.808 118.600 0.246 0.000 2.779 140 c HA 0.755 5.334 4.570 0.015 0.000 0.314 140 c C -0.527 173.616 174.090 0.088 0.000 1.231 140 c CA -0.498 55.881 56.329 0.084 0.000 1.652 140 c CB 1.367 43.808 42.510 -0.114 0.000 2.198 140 c HN 0.637 nan 8.230 nan 0.000 0.483 141 L N 2.731 124.019 121.223 0.108 0.000 2.679 141 L HA 0.436 4.785 4.340 0.015 0.000 0.238 141 L C -0.341 176.617 176.870 0.147 0.000 1.330 141 L CA 0.104 55.037 54.840 0.156 0.000 0.935 141 L CB 0.311 42.510 42.059 0.234 0.000 1.243 141 L HN 0.573 nan 8.230 nan 0.000 0.484 142 V N 3.066 123.011 119.914 0.051 0.000 2.409 142 V HA 0.153 4.282 4.120 0.015 0.000 0.270 142 V C 0.514 176.696 176.094 0.147 0.000 1.019 142 V CA 0.135 62.429 62.300 -0.010 0.000 1.066 142 V CB -0.035 31.729 31.823 -0.098 0.000 1.021 142 V HN 0.624 nan 8.190 nan 0.000 0.476 143 K N 3.653 124.150 120.400 0.162 0.000 2.435 143 K HA 0.381 4.710 4.320 0.015 0.000 0.251 143 K C -0.903 175.853 176.600 0.260 0.000 0.954 143 K CA -0.715 55.736 56.287 0.272 0.000 0.820 143 K CB 1.710 34.397 32.500 0.311 0.000 1.292 143 K HN 0.486 nan 8.250 nan 0.000 0.436 144 D N 1.870 122.401 120.400 0.218 0.000 3.082 144 D HA -0.220 4.429 4.640 0.015 0.000 0.234 144 D C -1.562 174.845 176.300 0.178 0.000 1.159 144 D CA 1.521 55.602 54.000 0.134 0.000 0.875 144 D CB -1.114 39.753 40.800 0.112 0.000 0.946 144 D HN 0.507 nan 8.370 nan 0.000 0.411 145 Y N -0.759 119.589 120.300 0.080 0.000 2.534 145 Y HA 0.770 5.329 4.550 0.016 0.000 0.345 145 Y C -1.576 174.481 175.900 0.262 0.000 1.031 145 Y CA -1.737 56.379 58.100 0.026 0.000 1.022 145 Y CB 1.456 39.790 38.460 -0.210 0.000 1.292 145 Y HN 0.002 nan 8.280 nan 0.000 0.459 146 F N 4.794 124.832 119.950 0.146 0.000 2.596 146 F HA 0.831 5.369 4.527 0.018 0.000 0.311 146 F C -3.018 172.996 175.800 0.358 0.000 1.116 146 F CA -2.207 55.927 58.000 0.222 0.000 0.957 146 F CB 2.668 41.712 39.000 0.074 0.000 1.250 146 F HN 0.439 nan 8.300 nan 0.000 0.444 147 P HA 0.285 nan 4.420 nan 0.000 0.317 147 P C -1.047 176.207 177.300 -0.076 0.000 1.301 147 P CA -0.433 62.206 63.100 -0.768 0.000 0.799 147 P CB 1.008 31.991 31.700 -1.195 0.000 1.344 148 E N 0.200 120.233 120.200 -0.279 0.000 2.422 148 E HA 0.124 4.483 4.350 0.015 0.000 0.260 148 E C -1.862 174.661 176.600 -0.129 0.000 1.108 148 E CA -0.547 55.734 56.400 -0.199 0.000 0.943 148 E CB -0.569 28.880 29.700 -0.418 0.000 0.961 148 E HN 0.397 nan 8.360 nan 0.000 0.443 149 P HA 0.317 nan 4.420 nan 0.000 0.287 149 P C -0.857 176.418 177.300 -0.042 0.000 1.290 149 P CA -0.613 62.452 63.100 -0.059 0.000 0.889 149 P CB 1.461 33.120 31.700 -0.070 0.000 1.190 150 V N 0.159 120.058 119.914 -0.025 0.000 3.019 150 V HA 0.657 4.786 4.120 0.015 0.000 0.317 150 V C -0.528 175.514 176.094 -0.086 0.000 1.094 150 V CA -0.344 61.887 62.300 -0.116 0.000 1.000 150 V CB 2.261 33.856 31.823 -0.379 0.000 1.060 150 V HN 0.667 nan 8.190 nan 0.000 0.443 151 T N 2.406 116.900 114.554 -0.099 0.000 2.893 151 T HA 0.746 5.105 4.350 0.015 0.000 0.293 151 T C -1.306 173.337 174.700 -0.096 0.000 1.027 151 T CA -0.341 61.717 62.100 -0.070 0.000 0.988 151 T CB 1.687 70.519 68.868 -0.060 0.000 1.043 151 T HN 0.533 nan 8.240 nan 0.000 0.461 152 V N 2.107 121.976 119.914 -0.074 0.000 2.971 152 V HA 0.944 5.073 4.120 0.015 0.000 0.309 152 V C -0.909 175.135 176.094 -0.084 0.000 1.130 152 V CA -0.749 61.465 62.300 -0.143 0.000 0.964 152 V CB 2.048 33.780 31.823 -0.153 0.000 1.029 152 V HN 1.242 nan 8.190 nan 0.000 0.427 153 S N 1.956 117.540 115.700 -0.193 0.000 2.884 153 S HA 0.427 4.906 4.470 0.015 0.000 0.274 153 S C -1.555 173.052 174.600 0.011 0.000 0.782 153 S CA -0.723 57.516 58.200 0.065 0.000 0.854 153 S CB -0.313 62.974 63.200 0.145 0.000 1.076 153 S HN 1.422 nan 8.310 nan 0.000 0.525 154 W N 2.293 123.614 121.300 0.035 0.000 1.335 154 W HA 0.117 4.780 4.660 0.006 0.000 0.332 154 W C 0.012 176.572 176.519 0.069 0.000 1.165 154 W CA -0.566 56.813 57.345 0.057 0.000 0.743 154 W CB -0.930 28.559 29.460 0.048 0.000 0.812 154 W HN 1.131 nan 8.180 nan 0.000 0.367 155 N N 1.902 120.838 118.700 0.393 0.000 2.686 155 N HA -0.225 4.524 4.740 0.015 0.000 0.261 155 N C -0.030 175.570 175.510 0.149 0.000 1.001 155 N CA 1.479 54.663 53.050 0.224 0.000 0.764 155 N CB -0.506 38.108 38.487 0.211 0.000 0.898 155 N HN 0.200 nan 8.380 nan 0.000 0.544 156 S N -0.947 114.827 115.700 0.124 0.000 2.589 156 S HA 0.484 4.963 4.470 0.015 0.000 0.210 156 S C 0.543 175.194 174.600 0.085 0.000 0.803 156 S CA 0.507 58.773 58.200 0.110 0.000 1.061 156 S CB 0.162 63.403 63.200 0.068 0.000 1.637 156 S HN 0.854 nan 8.310 nan 0.000 0.462 157 G N 0.342 109.207 108.800 0.107 0.000 2.296 157 G HA2 -0.042 3.927 3.960 0.015 0.000 0.188 157 G HA3 -0.042 3.927 3.960 0.015 0.000 0.188 157 G C 0.808 175.751 174.900 0.072 0.000 1.000 157 G CA 0.312 45.459 45.100 0.078 0.000 0.672 157 G HN 1.289 nan 8.290 nan 0.000 0.483 158 A N -0.728 122.141 122.820 0.080 0.000 2.055 158 A HA 0.715 5.044 4.320 0.015 0.000 0.205 158 A C 0.926 178.544 177.584 0.057 0.000 1.235 158 A CA 0.979 53.051 52.037 0.058 0.000 0.822 158 A CB 0.155 19.183 19.000 0.047 0.000 0.903 158 A HN 1.046 nan 8.150 nan 0.000 0.473 159 L N 2.450 123.723 121.223 0.084 0.000 2.312 159 L HA 0.344 4.693 4.340 0.015 0.000 0.287 159 L C 1.176 178.060 176.870 0.023 0.000 1.091 159 L CA 0.982 55.851 54.840 0.048 0.000 0.846 159 L CB 0.457 42.550 42.059 0.057 0.000 1.219 159 L HN 0.388 nan 8.230 nan 0.000 0.439 160 T N -1.210 113.341 114.554 -0.005 0.000 3.056 160 T HA 0.163 4.522 4.350 0.015 0.000 0.241 160 T C 0.806 175.462 174.700 -0.072 0.000 1.006 160 T CA 0.113 62.203 62.100 -0.018 0.000 1.115 160 T CB -0.171 68.694 68.868 -0.005 0.000 0.939 160 T HN 0.455 nan 8.240 nan 0.000 0.462 161 S N 1.572 117.228 115.700 -0.074 0.000 2.488 161 S HA 0.480 4.958 4.470 0.015 0.000 0.278 161 S C 1.388 175.903 174.600 -0.142 0.000 1.259 161 S CA 0.108 58.253 58.200 -0.091 0.000 1.061 161 S CB 0.186 63.352 63.200 -0.057 0.000 0.910 161 S HN 1.063 nan 8.310 nan 0.000 0.491 162 G N 2.092 110.780 108.800 -0.187 0.000 2.147 162 G HA2 -0.231 3.738 3.960 0.015 0.000 0.244 162 G HA3 -0.231 3.738 3.960 0.015 0.000 0.244 162 G C 0.030 174.722 174.900 -0.346 0.000 1.005 162 G CA -0.181 44.777 45.100 -0.237 0.000 0.713 162 G HN 0.685 nan 8.290 nan 0.000 0.515 163 V N 2.468 122.166 119.914 -0.359 0.000 2.455 163 V HA 0.366 4.495 4.120 0.015 0.000 0.273 163 V C 0.264 176.164 176.094 -0.322 0.000 1.045 163 V CA -0.377 61.767 62.300 -0.261 0.000 0.976 163 V CB 1.017 32.775 31.823 -0.108 0.000 0.993 163 V HN 0.373 nan 8.190 nan 0.000 0.475 164 H N 2.938 122.085 119.070 0.129 0.000 2.786 164 H HA 0.330 4.898 4.556 0.020 0.000 0.284 164 H C -0.183 175.367 175.328 0.370 0.000 1.104 164 H CA -0.383 55.778 56.048 0.188 0.000 1.339 164 H CB 1.437 31.350 29.762 0.251 0.000 1.427 164 H HN 0.525 nan 8.280 nan 0.000 0.497 165 T N 4.385 119.140 114.554 0.336 0.000 2.767 165 T HA 0.299 4.658 4.350 0.015 0.000 0.288 165 T C 0.182 175.068 174.700 0.309 0.000 0.963 165 T CA -0.378 61.941 62.100 0.365 0.000 1.019 165 T CB 0.403 69.405 68.868 0.223 0.000 0.923 165 T HN 0.140 nan 8.240 nan 0.000 0.468 166 F N 2.960 122.987 119.950 0.127 0.000 2.432 166 F HA 0.445 4.981 4.527 0.016 0.000 0.329 166 F C -1.856 174.002 175.800 0.096 0.000 1.076 166 F CA -2.762 55.302 58.000 0.107 0.000 1.018 166 F CB 0.224 39.286 39.000 0.103 0.000 1.201 166 F HN 0.324 nan 8.300 nan 0.000 0.489 167 P HA 0.058 nan 4.420 nan 0.000 0.256 167 P C -0.809 176.619 177.300 0.214 0.000 1.173 167 P CA 0.014 63.215 63.100 0.168 0.000 0.768 167 P CB -0.035 31.743 31.700 0.130 0.000 0.758 168 A N 3.890 126.822 122.820 0.186 0.000 2.511 168 A HA 0.218 4.547 4.320 0.015 0.000 0.242 168 A C 0.249 177.991 177.584 0.263 0.000 1.069 168 A CA -0.026 52.150 52.037 0.231 0.000 0.763 168 A CB 0.104 19.215 19.000 0.185 0.000 1.001 168 A HN 0.450 nan 8.150 nan 0.000 0.498 169 V N 3.474 123.542 119.914 0.256 0.000 2.732 169 V HA 0.508 4.637 4.120 0.015 0.000 0.310 169 V C -0.489 175.698 176.094 0.155 0.000 1.053 169 V CA -0.820 61.599 62.300 0.198 0.000 0.957 169 V CB 1.652 33.554 31.823 0.131 0.000 1.018 169 V HN 0.831 nan 8.190 nan 0.000 0.452 170 L N 5.681 126.942 121.223 0.064 0.000 2.288 170 L HA 0.438 4.787 4.340 0.015 0.000 0.283 170 L C 0.333 177.157 176.870 -0.077 0.000 1.072 170 L CA 0.472 55.248 54.840 -0.107 0.000 0.862 170 L CB 0.799 42.780 42.059 -0.130 0.000 1.245 170 L HN 0.746 nan 8.230 nan 0.000 0.432 171 Q N 1.512 121.260 119.800 -0.086 0.000 2.454 171 Q HA 0.045 4.394 4.340 0.015 0.000 0.247 171 Q C 1.224 177.181 176.000 -0.072 0.000 1.028 171 Q CA 0.316 56.086 55.803 -0.055 0.000 0.910 171 Q CB 0.675 29.389 28.738 -0.040 0.000 1.276 171 Q HN 0.663 nan 8.270 nan 0.000 0.489 172 S N 0.476 116.147 115.700 -0.049 0.000 2.584 172 S HA -0.096 4.382 4.470 0.015 0.000 0.240 172 S C 1.057 175.619 174.600 -0.063 0.000 0.975 172 S CA 1.037 59.206 58.200 -0.050 0.000 0.949 172 S CB -0.186 62.993 63.200 -0.033 0.000 0.761 172 S HN 0.651 nan 8.310 nan 0.000 0.536 173 S N -0.152 115.505 115.700 -0.072 0.000 2.614 173 S HA 0.404 4.883 4.470 0.015 0.000 0.230 173 S C 1.225 175.750 174.600 -0.126 0.000 0.952 173 S CA 0.275 58.427 58.200 -0.080 0.000 0.949 173 S CB -0.286 62.881 63.200 -0.055 0.000 0.786 173 S HN 0.896 nan 8.310 nan 0.000 0.478 174 G N 1.087 109.795 108.800 -0.153 0.000 2.356 174 G HA2 -0.202 3.767 3.960 0.015 0.000 0.296 174 G HA3 -0.202 3.767 3.960 0.015 0.000 0.296 174 G C -0.425 174.321 174.900 -0.257 0.000 1.022 174 G CA 0.354 45.319 45.100 -0.225 0.000 0.961 174 G HN 0.500 nan 8.290 nan 0.000 0.510 175 L N -0.925 120.163 121.223 -0.225 0.000 2.401 175 L HA 0.690 5.039 4.340 0.015 0.000 0.266 175 L C -0.098 176.591 176.870 -0.302 0.000 0.991 175 L CA -2.069 52.657 54.840 -0.190 0.000 0.818 175 L CB 1.494 43.506 42.059 -0.078 0.000 1.321 175 L HN 0.147 nan 8.230 nan 0.000 0.413 176 Y N 1.016 121.138 120.300 -0.296 0.000 2.301 176 Y HA 0.587 5.148 4.550 0.018 0.000 0.325 176 Y C 0.624 176.343 175.900 -0.303 0.000 1.203 176 Y CA 0.061 57.869 58.100 -0.486 0.000 1.255 176 Y CB 1.678 39.521 38.460 -1.028 0.000 1.232 176 Y HN 0.512 nan 8.280 nan 0.000 0.501 177 S N 3.541 119.346 115.700 0.175 0.000 2.603 177 S HA 0.736 5.215 4.470 0.015 0.000 0.274 177 S C -1.626 173.139 174.600 0.275 0.000 1.168 177 S CA -0.684 57.672 58.200 0.261 0.000 0.963 177 S CB 0.121 63.417 63.200 0.160 0.000 1.078 177 S HN 0.581 nan 8.310 nan 0.000 0.477 178 L N 1.849 123.252 121.223 0.299 0.000 2.341 178 L HA 0.990 5.339 4.340 0.015 0.000 0.254 178 L C -0.681 176.279 176.870 0.150 0.000 1.040 178 L CA -0.610 54.364 54.840 0.224 0.000 0.837 178 L CB 1.667 43.881 42.059 0.260 0.000 1.425 178 L HN 0.407 nan 8.230 nan 0.000 0.414 179 S N -0.205 115.560 115.700 0.108 0.000 2.526 179 S HA 0.757 5.236 4.470 0.015 0.000 0.293 179 S C -0.753 173.956 174.600 0.181 0.000 1.092 179 S CA -0.653 57.580 58.200 0.055 0.000 0.980 179 S CB 1.543 64.660 63.200 -0.138 0.000 1.048 179 S HN 0.807 nan 8.310 nan 0.000 0.483 180 S N 2.018 117.856 115.700 0.230 0.000 2.733 180 S HA 0.549 5.027 4.470 0.015 0.000 0.307 180 S C -0.653 174.246 174.600 0.498 0.000 1.127 180 S CA -0.486 57.957 58.200 0.406 0.000 1.097 180 S CB 0.589 64.028 63.200 0.399 0.000 1.003 180 S HN 0.577 nan 8.310 nan 0.000 0.477 181 V N 4.936 125.087 119.914 0.396 0.000 2.973 181 V HA 0.834 4.963 4.120 0.015 0.000 0.314 181 V C -0.460 175.685 176.094 0.085 0.000 1.066 181 V CA -0.288 62.163 62.300 0.252 0.000 1.021 181 V CB 1.974 33.901 31.823 0.173 0.000 1.076 181 V HN 0.701 nan 8.190 nan 0.000 0.462 182 V N 3.657 123.477 119.914 -0.158 0.000 2.808 182 V HA 0.631 4.760 4.120 0.015 0.000 0.308 182 V C -0.308 175.638 176.094 -0.247 0.000 1.099 182 V CA -0.170 61.932 62.300 -0.330 0.000 0.920 182 V CB 2.740 34.096 31.823 -0.778 0.000 1.014 182 V HN 1.065 nan 8.190 nan 0.000 0.425 183 T N 4.338 118.801 114.554 -0.152 0.000 2.744 183 T HA 0.722 5.081 4.350 0.015 0.000 0.291 183 T C -0.356 174.253 174.700 -0.151 0.000 0.957 183 T CA -0.369 61.663 62.100 -0.113 0.000 1.002 183 T CB 1.052 69.908 68.868 -0.019 0.000 0.919 183 T HN 1.285 nan 8.240 nan 0.000 0.468 184 V N -0.209 119.607 119.914 -0.164 0.000 3.130 184 V HA 0.810 4.939 4.120 0.015 0.000 0.310 184 V C -3.191 172.873 176.094 -0.050 0.000 1.158 184 V CA -3.436 58.788 62.300 -0.126 0.000 1.029 184 V CB 1.690 33.374 31.823 -0.231 0.000 1.057 184 V HN 0.524 nan 8.190 nan 0.000 0.436 185 P HA 0.255 nan 4.420 nan 0.000 0.266 185 P C 0.638 177.954 177.300 0.027 0.000 1.195 185 P CA 0.237 63.347 63.100 0.016 0.000 0.768 185 P CB 0.784 32.502 31.700 0.031 0.000 0.838 186 S N 0.696 116.407 115.700 0.018 0.000 2.453 186 S HA -0.115 4.364 4.470 0.015 0.000 0.231 186 S C 1.784 176.404 174.600 0.033 0.000 1.005 186 S CA 1.211 59.425 58.200 0.024 0.000 0.949 186 S CB -0.677 62.532 63.200 0.014 0.000 0.774 186 S HN 0.644 nan 8.310 nan 0.000 0.510 187 S N 2.648 118.367 115.700 0.031 0.000 2.395 187 S HA -0.098 4.381 4.470 0.015 0.000 0.225 187 S C 2.037 176.661 174.600 0.039 0.000 1.027 187 S CA 1.047 59.264 58.200 0.029 0.000 0.965 187 S CB -0.778 62.435 63.200 0.022 0.000 0.812 187 S HN 0.605 nan 8.310 nan 0.000 0.482 188 S N 1.910 117.643 115.700 0.056 0.000 2.423 188 S HA 0.118 4.597 4.470 0.015 0.000 0.231 188 S C 0.825 175.486 174.600 0.101 0.000 1.014 188 S CA -0.005 58.239 58.200 0.074 0.000 0.965 188 S CB -1.063 62.203 63.200 0.111 0.000 0.785 188 S HN 0.513 nan 8.310 nan 0.000 0.495 189 L N 1.972 123.268 121.223 0.122 0.000 2.514 189 L HA 0.362 4.711 4.340 0.015 0.000 0.280 189 L C 1.732 178.647 176.870 0.075 0.000 1.223 189 L CA 0.807 55.726 54.840 0.131 0.000 0.864 189 L CB 0.012 42.131 42.059 0.101 0.000 1.118 189 L HN 0.551 nan 8.230 nan 0.000 0.494 190 G N 0.991 109.831 108.800 0.067 0.000 2.234 190 G HA2 -0.371 3.598 3.960 0.015 0.000 0.260 190 G HA3 -0.371 3.598 3.960 0.015 0.000 0.260 190 G C 0.818 175.729 174.900 0.019 0.000 0.987 190 G CA 0.861 45.984 45.100 0.039 0.000 0.625 190 G HN 0.737 nan 8.290 nan 0.000 0.532 191 T N -3.487 111.074 114.554 0.011 0.000 2.914 191 T HA 0.419 4.777 4.350 0.015 0.000 0.240 191 T C 1.288 175.965 174.700 -0.038 0.000 1.025 191 T CA 1.512 63.606 62.100 -0.010 0.000 1.198 191 T CB 0.205 69.069 68.868 -0.008 0.000 0.892 191 T HN 0.383 nan 8.240 nan 0.000 0.417 192 Q N 1.012 120.763 119.800 -0.082 0.000 2.738 192 Q HA 0.511 4.860 4.340 0.015 0.000 0.197 192 Q C -0.432 175.445 176.000 -0.205 0.000 1.012 192 Q CA -0.305 55.411 55.803 -0.145 0.000 0.968 192 Q CB 1.830 30.455 28.738 -0.188 0.000 1.590 192 Q HN 0.651 nan 8.270 nan 0.000 0.490 193 T N -2.109 112.270 114.554 -0.292 0.000 2.916 193 T HA 0.654 5.013 4.350 0.015 0.000 0.292 193 T C -1.294 173.163 174.700 -0.405 0.000 1.064 193 T CA -0.541 61.430 62.100 -0.215 0.000 1.011 193 T CB 0.797 69.631 68.868 -0.056 0.000 1.152 193 T HN 0.372 nan 8.240 nan 0.000 0.510 194 Y N 0.095 120.461 120.300 0.111 0.000 2.376 194 Y HA 0.737 5.294 4.550 0.012 0.000 0.340 194 Y C -0.503 175.567 175.900 0.283 0.000 0.965 194 Y CA -1.245 56.973 58.100 0.197 0.000 1.078 194 Y CB 1.831 40.391 38.460 0.167 0.000 1.193 194 Y HN 0.593 nan 8.280 nan 0.000 0.452 195 I N 3.506 124.357 120.570 0.468 0.000 2.478 195 I HA 0.369 4.548 4.170 0.015 0.000 0.287 195 I C -0.767 175.455 176.117 0.174 0.000 1.042 195 I CA -0.607 60.845 61.300 0.253 0.000 1.067 195 I CB 1.237 39.311 38.000 0.122 0.000 1.233 195 I HN 0.759 nan 8.210 nan 0.000 0.431 196 c N 3.260 121.681 118.600 -0.298 0.000 2.330 196 c HA 0.691 5.269 4.570 0.015 0.000 0.344 196 c C -0.193 173.650 174.090 -0.412 0.000 1.273 196 c CA -0.842 54.985 56.329 -0.837 0.000 1.879 196 c CB -0.484 41.036 42.510 -1.650 0.000 2.376 196 c HN 0.831 nan 8.230 nan 0.000 0.534 197 N N 1.983 120.489 118.700 -0.324 0.000 2.444 197 N HA 0.585 5.334 4.740 0.015 0.000 0.262 197 N C -1.068 174.313 175.510 -0.216 0.000 0.974 197 N CA -0.564 52.370 53.050 -0.193 0.000 0.933 197 N CB 1.723 40.152 38.487 -0.096 0.000 1.137 197 N HN 0.638 nan 8.380 nan 0.000 0.498 198 V N 1.829 121.626 119.914 -0.194 0.000 2.448 198 V HA 0.392 4.521 4.120 0.015 0.000 0.295 198 V C -0.261 175.756 176.094 -0.129 0.000 1.025 198 V CA -0.879 61.310 62.300 -0.184 0.000 0.859 198 V CB 1.348 33.042 31.823 -0.214 0.000 0.988 198 V HN 0.759 nan 8.190 nan 0.000 0.431 199 N N 2.121 120.756 118.700 -0.108 0.000 2.354 199 N HA 0.388 5.137 4.740 0.015 0.000 0.287 199 N C -1.377 174.102 175.510 -0.052 0.000 1.016 199 N CA -0.546 52.462 53.050 -0.070 0.000 0.871 199 N CB 1.499 39.949 38.487 -0.061 0.000 1.299 199 N HN 0.907 nan 8.380 nan 0.000 0.482 200 H N 2.965 121.953 119.070 -0.136 0.000 2.539 200 H HA 0.282 4.847 4.556 0.015 0.000 0.247 200 H C 0.588 175.875 175.328 -0.068 0.000 1.363 200 H CA -0.324 55.645 56.048 -0.132 0.000 1.371 200 H CB 0.486 30.153 29.762 -0.158 0.000 1.438 200 H HN 0.573 nan 8.280 nan 0.000 0.523 201 K N 2.451 122.725 120.400 -0.210 0.000 2.127 201 K HA -0.145 4.184 4.320 0.015 0.000 0.208 201 K C -0.849 175.642 176.600 -0.182 0.000 1.047 201 K CA 1.848 58.039 56.287 -0.160 0.000 0.927 201 K CB -0.671 31.752 32.500 -0.130 0.000 0.716 201 K HN 0.497 nan 8.250 nan 0.000 0.450 202 P HA -0.138 nan 4.420 nan 0.000 0.222 202 P C 0.405 177.701 177.300 -0.007 0.000 1.142 202 P CA 1.364 64.337 63.100 -0.212 0.000 0.788 202 P CB 0.149 31.644 31.700 -0.342 0.000 0.767 203 S N -3.020 112.740 115.700 0.099 0.000 2.941 203 S HA 0.221 4.700 4.470 0.015 0.000 0.251 203 S C 0.655 175.311 174.600 0.093 0.000 1.029 203 S CA -0.312 57.987 58.200 0.164 0.000 1.062 203 S CB -1.221 62.148 63.200 0.282 0.000 0.977 203 S HN -0.037 nan 8.310 nan 0.000 0.552 204 N N 1.376 120.100 118.700 0.041 0.000 2.644 204 N HA -0.173 4.576 4.740 0.015 0.000 0.248 204 N C -0.719 174.805 175.510 0.023 0.000 1.150 204 N CA 1.460 54.520 53.050 0.018 0.000 0.727 204 N CB -1.570 36.923 38.487 0.011 0.000 1.091 204 N HN 0.627 nan 8.380 nan 0.000 0.556 205 T N 0.762 115.347 114.554 0.052 0.000 2.761 205 T HA 0.180 4.538 4.350 0.015 0.000 0.296 205 T C 0.282 174.982 174.700 -0.000 0.000 0.934 205 T CA -0.126 61.990 62.100 0.027 0.000 1.091 205 T CB 1.237 70.125 68.868 0.033 0.000 0.896 205 T HN 0.162 nan 8.240 nan 0.000 0.515 206 K N 2.859 123.245 120.400 -0.024 0.000 2.376 206 K HA 0.626 4.955 4.320 0.015 0.000 0.257 206 K C -1.529 175.036 176.600 -0.058 0.000 0.939 206 K CA -0.664 55.599 56.287 -0.041 0.000 0.809 206 K CB 1.226 33.707 32.500 -0.033 0.000 1.121 206 K HN 0.358 nan 8.250 nan 0.000 0.425 207 V N 3.357 123.221 119.914 -0.083 0.000 2.623 207 V HA 0.277 4.405 4.120 0.015 0.000 0.304 207 V C -1.234 174.793 176.094 -0.111 0.000 1.054 207 V CA -0.999 61.242 62.300 -0.098 0.000 0.882 207 V CB 2.000 33.748 31.823 -0.125 0.000 1.002 207 V HN 0.774 nan 8.190 nan 0.000 0.424 208 D N 3.403 123.750 120.400 -0.088 0.000 2.192 208 D HA 0.693 5.342 4.640 0.015 0.000 0.246 208 D C -0.437 175.815 176.300 -0.079 0.000 1.042 208 D CA -0.464 53.484 54.000 -0.086 0.000 0.847 208 D CB 2.023 42.793 40.800 -0.051 0.000 1.186 208 D HN 0.413 nan 8.370 nan 0.000 0.461 209 K N 1.398 121.744 120.400 -0.090 0.000 2.601 209 K HA 0.241 4.570 4.320 0.015 0.000 0.249 209 K C -1.152 175.447 176.600 -0.002 0.000 0.966 209 K CA -0.725 55.527 56.287 -0.058 0.000 0.827 209 K CB 1.103 33.547 32.500 -0.094 0.000 1.178 209 K HN 0.178 nan 8.250 nan 0.000 0.437 210 K N 3.971 124.395 120.400 0.040 0.000 2.312 210 K HA 0.282 4.611 4.320 0.015 0.000 0.287 210 K C -0.917 175.761 176.600 0.130 0.000 1.062 210 K CA -0.560 55.785 56.287 0.097 0.000 0.934 210 K CB 0.753 33.296 32.500 0.072 0.000 1.027 210 K HN 0.388 nan 8.250 nan 0.000 0.478 211 V N 5.213 125.255 119.914 0.214 0.000 2.364 211 V HA 0.232 4.361 4.120 0.015 0.000 0.272 211 V C -0.191 176.028 176.094 0.210 0.000 1.036 211 V CA -0.424 62.008 62.300 0.221 0.000 0.880 211 V CB 1.097 33.100 31.823 0.301 0.000 0.991 211 V HN 0.782 nan 8.190 nan 0.000 0.460 212 E N 5.142 125.430 120.200 0.147 0.000 2.288 212 E HA 0.559 4.918 4.350 0.015 0.000 0.268 212 E C -2.566 174.092 176.600 0.097 0.000 0.885 212 E CA -1.875 54.599 56.400 0.123 0.000 0.767 212 E CB 2.482 32.237 29.700 0.090 0.000 1.220 212 E HN 0.414 nan 8.360 nan 0.000 0.427 213 P HA 0.232 nan 4.420 nan 0.000 0.276 213 P C -0.163 177.167 177.300 0.051 0.000 1.261 213 P CA -0.259 62.880 63.100 0.065 0.000 0.800 213 P CB 1.152 32.888 31.700 0.061 0.000 1.066 214 K N -1.295 119.129 120.400 0.040 0.000 1.815 214 K HA 0.622 4.950 4.320 0.015 0.000 0.292 214 K C 0.706 177.321 176.600 0.025 0.000 0.932 214 K CA -0.430 55.876 56.287 0.032 0.000 0.802 214 K CB -0.228 32.290 32.500 0.030 0.000 3.215 214 K HN 0.251 nan 8.250 nan 0.000 1.129 215 S N -1.559 114.153 115.700 0.019 0.000 2.590 215 S HA 0.249 4.728 4.470 0.015 0.000 0.281 215 S C -0.422 174.185 174.600 0.011 0.000 1.068 215 S CA -0.154 58.055 58.200 0.015 0.000 1.193 215 S CB 0.261 63.469 63.200 0.014 0.000 1.040 215 S HN 0.566 nan 8.310 nan 0.000 0.544 216 C N 0.000 119.306 119.300 0.010 0.000 2.653 216 C HA 0.000 4.469 4.460 0.015 0.000 0.325 216 C CA 0.000 59.022 59.018 0.006 0.000 1.963 216 C CB 0.000 27.743 27.740 0.005 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568