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 2wub_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIN GTYIHWVRQA PGKGLEWVGG DATA SEQUENCE IPAGGATYYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcAKWXAWPF DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSCD 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 0.000 176.618 176.600 0.030 0.000 1.382 1 E CA 0.000 56.440 56.400 0.067 0.000 0.976 1 E CB 0.000 29.743 29.700 0.072 0.000 0.812 2 V N 3.537 123.405 119.914 -0.076 0.000 2.715 2 V HA 0.484 4.606 4.120 0.003 0.000 0.299 2 V C 0.134 176.150 176.094 -0.129 0.000 1.054 2 V CA 0.284 62.413 62.300 -0.284 0.000 1.077 2 V CB 1.391 32.514 31.823 -1.166 0.000 0.972 2 V HN 0.755 nan 8.190 nan 0.000 0.484 3 Q N 3.250 123.064 119.800 0.022 0.000 2.340 3 Q HA 0.662 5.004 4.340 0.003 0.000 0.276 3 Q C -2.057 174.033 176.000 0.150 0.000 1.048 3 Q CA -0.489 55.378 55.803 0.107 0.000 0.832 3 Q CB 1.886 30.681 28.738 0.095 0.000 1.373 3 Q HN 0.541 nan 8.270 nan 0.000 0.409 4 L N 3.182 124.500 121.223 0.159 0.000 2.376 4 L HA 0.676 5.018 4.340 0.003 0.000 0.275 4 L C -1.464 175.472 176.870 0.110 0.000 0.987 4 L CA -0.559 54.359 54.840 0.130 0.000 0.828 4 L CB 2.244 44.387 42.059 0.141 0.000 1.249 4 L HN 0.584 nan 8.230 nan 0.000 0.409 5 V N 3.350 123.308 119.914 0.072 0.000 2.448 5 V HA 0.506 4.628 4.120 0.003 0.000 0.295 5 V C -0.225 175.921 176.094 0.085 0.000 1.025 5 V CA -0.814 61.537 62.300 0.085 0.000 0.859 5 V CB 1.825 33.690 31.823 0.070 0.000 0.988 5 V HN 0.662 nan 8.190 nan 0.000 0.431 6 E N 2.569 122.845 120.200 0.126 0.000 2.283 6 E HA 0.808 5.160 4.350 0.003 0.000 0.267 6 E C -0.210 176.484 176.600 0.156 0.000 1.045 6 E CA -0.226 56.283 56.400 0.181 0.000 0.884 6 E CB 1.748 31.597 29.700 0.248 0.000 1.106 6 E HN 0.911 nan 8.360 nan 0.000 0.408 7 S N -0.674 115.129 115.700 0.171 0.000 2.627 7 S HA 0.623 5.095 4.470 0.003 0.000 0.268 7 S C 0.369 175.019 174.600 0.084 0.000 1.130 7 S CA -0.546 57.719 58.200 0.109 0.000 0.819 7 S CB 1.141 64.393 63.200 0.087 0.000 1.100 7 S HN 1.068 nan 8.310 nan 0.000 0.465 8 G N -0.515 108.310 108.800 0.041 0.000 2.159 8 G HA2 0.138 4.100 3.960 0.003 0.000 0.227 8 G HA3 0.138 4.100 3.960 0.003 0.000 0.227 8 G C 0.642 175.519 174.900 -0.039 0.000 0.986 8 G CA 0.170 45.271 45.100 0.002 0.000 0.651 8 G HN 1.610 nan 8.290 nan 0.000 0.523 9 G N -0.750 108.036 108.800 -0.022 0.000 2.562 9 G HA2 0.852 4.814 3.960 0.003 0.000 0.275 9 G HA3 0.852 4.814 3.960 0.003 0.000 0.275 9 G C 0.556 175.438 174.900 -0.030 0.000 1.196 9 G CA 0.618 45.691 45.100 -0.045 0.000 0.908 9 G HN 1.613 nan 8.290 nan 0.000 0.524 10 G N -1.379 107.403 108.800 -0.030 0.000 2.356 10 G HA2 0.478 4.440 3.960 0.003 0.000 0.281 10 G HA3 0.478 4.440 3.960 0.003 0.000 0.281 10 G C -1.951 172.951 174.900 0.003 0.000 1.246 10 G CA -0.506 44.587 45.100 -0.011 0.000 0.889 10 G HN 1.184 nan 8.290 nan 0.000 0.486 11 L N 0.770 122.006 121.223 0.021 0.000 2.313 11 L HA 0.836 5.178 4.340 0.003 0.000 0.283 11 L C -0.537 176.360 176.870 0.045 0.000 1.013 11 L CA -0.714 54.159 54.840 0.056 0.000 0.816 11 L CB 1.515 43.633 42.059 0.099 0.000 1.236 11 L HN 0.566 nan 8.230 nan 0.000 0.419 12 V N 3.650 123.590 119.914 0.045 0.000 2.876 12 V HA 0.485 4.607 4.120 0.003 0.000 0.312 12 V C -0.277 175.841 176.094 0.040 0.000 1.085 12 V CA -0.978 61.337 62.300 0.025 0.000 0.945 12 V CB 1.799 33.616 31.823 -0.010 0.000 1.017 12 V HN 0.677 nan 8.190 nan 0.000 0.428 13 Q N 1.967 121.783 119.800 0.026 0.000 2.421 13 Q HA 0.267 4.609 4.340 0.003 0.000 0.255 13 Q C -2.402 173.611 176.000 0.022 0.000 1.013 13 Q CA -1.326 54.491 55.803 0.023 0.000 0.895 13 Q CB 0.788 29.532 28.738 0.009 0.000 1.271 13 Q HN 0.432 nan 8.270 nan 0.000 0.460 14 P HA 0.087 nan 4.420 nan 0.000 0.271 14 P C 0.417 177.727 177.300 0.016 0.000 1.218 14 P CA 0.659 63.775 63.100 0.026 0.000 0.780 14 P CB 0.597 32.312 31.700 0.026 0.000 0.901 15 G N 1.098 109.910 108.800 0.019 0.000 2.241 15 G HA2 -0.169 3.792 3.960 0.003 0.000 0.244 15 G HA3 -0.169 3.792 3.960 0.003 0.000 0.244 15 G C 0.676 175.578 174.900 0.004 0.000 0.998 15 G CA -0.046 45.060 45.100 0.011 0.000 0.621 15 G HN 0.874 nan 8.290 nan 0.000 0.519 16 G N -0.155 108.645 108.800 0.000 0.000 2.508 16 G HA2 0.701 4.663 3.960 0.003 0.000 0.278 16 G HA3 0.701 4.663 3.960 0.003 0.000 0.278 16 G C 0.288 175.170 174.900 -0.030 0.000 1.389 16 G CA 0.924 46.015 45.100 -0.015 0.000 1.050 16 G HN 1.761 nan 8.290 nan 0.000 0.522 17 S N -1.730 113.938 115.700 -0.054 0.000 2.549 17 S HA 0.714 5.186 4.470 0.003 0.000 0.280 17 S C -1.347 173.180 174.600 -0.123 0.000 1.109 17 S CA -0.729 57.415 58.200 -0.092 0.000 0.905 17 S CB 2.086 65.236 63.200 -0.085 0.000 1.081 17 S HN 0.864 nan 8.310 nan 0.000 0.477 18 L N 1.110 122.218 121.223 -0.191 0.000 2.434 18 L HA 0.698 5.039 4.340 0.003 0.000 0.260 18 L C -0.853 175.856 176.870 -0.268 0.000 0.983 18 L CA -0.542 54.173 54.840 -0.207 0.000 0.820 18 L CB 2.301 44.225 42.059 -0.224 0.000 1.361 18 L HN 0.994 nan 8.230 nan 0.000 0.410 19 R N 3.930 124.306 120.500 -0.206 0.000 2.437 19 R HA 0.808 5.150 4.340 0.003 0.000 0.310 19 R C -1.714 174.492 176.300 -0.157 0.000 0.955 19 R CA -0.551 55.434 56.100 -0.191 0.000 0.851 19 R CB 1.042 31.272 30.300 -0.116 0.000 1.161 19 R HN 0.728 nan 8.270 nan 0.000 0.446 20 L N 2.179 123.276 121.223 -0.209 0.000 2.330 20 L HA 0.593 4.935 4.340 0.003 0.000 0.271 20 L C -0.368 176.573 176.870 0.118 0.000 1.013 20 L CA -0.996 53.772 54.840 -0.120 0.000 0.816 20 L CB 2.281 44.109 42.059 -0.385 0.000 1.287 20 L HN 0.653 nan 8.230 nan 0.000 0.435 21 S N -0.021 115.833 115.700 0.257 0.000 2.566 21 S HA 0.483 4.955 4.470 0.003 0.000 0.298 21 S C -1.154 173.618 174.600 0.287 0.000 1.083 21 S CA -0.584 57.769 58.200 0.255 0.000 0.978 21 S CB 2.115 65.428 63.200 0.189 0.000 1.073 21 S HN 0.684 nan 8.310 nan 0.000 0.491 22 c N 3.092 121.748 118.600 0.094 0.000 2.455 22 c HA 0.770 5.342 4.570 0.003 0.000 0.321 22 c C 0.110 174.137 174.090 -0.105 0.000 1.102 22 c CA -0.427 55.880 56.329 -0.036 0.000 1.413 22 c CB -1.396 40.963 42.510 -0.251 0.000 1.952 22 c HN 0.964 nan 8.230 nan 0.000 0.428 23 A N 4.573 127.358 122.820 -0.058 0.000 2.289 23 A HA 0.764 5.086 4.320 0.003 0.000 0.298 23 A C 0.336 177.868 177.584 -0.085 0.000 1.208 23 A CA 0.058 52.046 52.037 -0.082 0.000 0.845 23 A CB 0.554 19.532 19.000 -0.038 0.000 1.125 23 A HN 1.607 nan 8.150 nan 0.000 0.517 24 A N 2.679 125.394 122.820 -0.176 0.000 2.301 24 A HA 0.693 5.015 4.320 0.003 0.000 0.298 24 A C 0.267 177.684 177.584 -0.278 0.000 1.185 24 A CA -0.272 51.596 52.037 -0.281 0.000 0.830 24 A CB 0.394 18.974 19.000 -0.699 0.000 1.112 24 A HN 0.874 nan 8.150 nan 0.000 0.508 25 S N 0.143 115.766 115.700 -0.128 0.000 2.536 25 S HA 0.717 5.189 4.470 0.003 0.000 0.287 25 S C 0.777 175.418 174.600 0.069 0.000 1.101 25 S CA 0.152 58.317 58.200 -0.059 0.000 0.950 25 S CB 1.730 64.932 63.200 0.002 0.000 1.056 25 S HN 2.238 nan 8.310 nan 0.000 0.481 26 G N 1.091 109.923 108.800 0.052 0.000 2.175 26 G HA2 -0.181 3.781 3.960 0.003 0.000 0.244 26 G HA3 -0.181 3.781 3.960 0.003 0.000 0.244 26 G C -0.191 174.863 174.900 0.257 0.000 0.982 26 G CA 0.631 45.812 45.100 0.136 0.000 0.641 26 G HN 1.431 nan 8.290 nan 0.000 0.527 27 F N -1.798 118.107 119.950 -0.075 0.000 2.900 27 F HA 0.672 5.200 4.527 0.003 0.000 0.321 27 F C -0.409 175.363 175.800 -0.047 0.000 1.160 27 F CA -0.836 57.126 58.000 -0.065 0.000 0.890 27 F CB 0.492 39.438 39.000 -0.091 0.000 1.334 27 F HN 0.546 nan 8.300 nan 0.000 0.459 28 T N 0.522 115.020 114.554 -0.093 0.000 2.743 28 T HA 0.448 4.800 4.350 0.003 0.000 0.292 28 T C 1.318 175.947 174.700 -0.119 0.000 0.972 28 T CA -0.116 61.876 62.100 -0.180 0.000 0.967 28 T CB 0.701 69.546 68.868 -0.039 0.000 0.926 28 T HN 1.003 nan 8.240 nan 0.000 0.459 29 I N 1.502 121.908 120.570 -0.274 0.000 2.423 29 I HA -0.202 3.970 4.170 0.003 0.000 0.254 29 I C 2.336 178.488 176.117 0.059 0.000 1.151 29 I CA 1.303 62.562 61.300 -0.068 0.000 1.421 29 I CB -0.672 37.255 38.000 -0.122 0.000 1.079 29 I HN 0.766 nan 8.210 nan 0.000 0.431 30 N N 2.169 120.883 118.700 0.024 0.000 2.049 30 N HA -0.210 4.532 4.740 0.003 0.000 0.198 30 N C 1.881 177.449 175.510 0.097 0.000 1.030 30 N CA 2.114 55.194 53.050 0.052 0.000 0.870 30 N CB -0.303 38.203 38.487 0.031 0.000 1.045 30 N HN 0.559 nan 8.380 nan 0.000 0.434 31 G N -0.258 108.610 108.800 0.113 0.000 2.985 31 G HA2 0.034 3.996 3.960 0.003 0.000 0.209 31 G HA3 0.034 3.996 3.960 0.003 0.000 0.209 31 G C 0.574 175.592 174.900 0.197 0.000 1.165 31 G CA 0.598 45.779 45.100 0.136 0.000 0.776 31 G HN 0.540 nan 8.290 nan 0.000 0.541 32 T N -3.003 111.695 114.554 0.240 0.000 2.937 32 T HA 0.586 4.938 4.350 0.003 0.000 0.283 32 T C -0.630 174.365 174.700 0.492 0.000 1.012 32 T CA -0.924 61.348 62.100 0.287 0.000 0.997 32 T CB 1.445 70.483 68.868 0.283 0.000 1.136 32 T HN 0.110 nan 8.240 nan 0.000 0.551 33 Y N 0.344 120.738 120.300 0.157 0.000 2.369 33 Y HA 0.504 5.055 4.550 0.002 0.000 0.337 33 Y C -0.397 175.606 175.900 0.172 0.000 0.961 33 Y CA -1.320 56.870 58.100 0.150 0.000 1.186 33 Y CB 0.963 39.566 38.460 0.239 0.000 1.139 33 Y HN 0.367 nan 8.280 nan 0.000 0.494 34 I N 4.194 124.874 120.570 0.184 0.000 2.331 34 I HA 0.218 4.390 4.170 0.003 0.000 0.292 34 I C 0.108 176.189 176.117 -0.060 0.000 0.998 34 I CA -0.233 61.120 61.300 0.088 0.000 1.267 34 I CB 0.327 38.334 38.000 0.012 0.000 1.386 34 I HN 0.553 nan 8.210 nan 0.000 0.476 35 H N 3.881 122.988 119.070 0.062 0.000 2.771 35 H HA 0.377 4.935 4.556 0.003 0.000 0.367 35 H C -1.434 173.806 175.328 -0.147 0.000 1.172 35 H CA -0.592 55.534 56.048 0.130 0.000 1.186 35 H CB 1.725 31.731 29.762 0.407 0.000 1.790 35 H HN 0.478 nan 8.280 nan 0.000 0.556 36 W N 0.941 122.359 121.300 0.197 0.000 2.587 36 W HA 0.496 5.158 4.660 0.003 0.000 0.324 36 W C -0.849 175.691 176.519 0.036 0.000 1.040 36 W CA -0.494 56.913 57.345 0.102 0.000 1.222 36 W CB 1.619 31.159 29.460 0.133 0.000 1.381 36 W HN 0.103 nan 8.180 nan 0.000 0.483 37 V N 4.490 124.551 119.914 0.245 0.000 2.623 37 V HA 0.531 4.653 4.120 0.003 0.000 0.304 37 V C -0.098 176.137 176.094 0.235 0.000 1.054 37 V CA -1.289 61.107 62.300 0.159 0.000 0.882 37 V CB 1.417 33.199 31.823 -0.069 0.000 1.002 37 V HN 0.606 nan 8.190 nan 0.000 0.424 38 R N 3.370 123.896 120.500 0.044 0.000 2.782 38 R HA 0.835 5.177 4.340 0.003 0.000 0.258 38 R C -0.779 175.523 176.300 0.003 0.000 1.055 38 R CA -0.932 55.041 56.100 -0.212 0.000 1.065 38 R CB 1.960 31.801 30.300 -0.766 0.000 1.172 38 R HN 0.648 nan 8.270 nan 0.000 0.510 39 Q N 1.202 120.978 119.800 -0.039 0.000 2.483 39 Q HA 0.376 4.718 4.340 0.003 0.000 0.245 39 Q C -1.482 174.533 176.000 0.025 0.000 0.902 39 Q CA -0.457 55.388 55.803 0.070 0.000 0.767 39 Q CB 1.957 30.827 28.738 0.220 0.000 1.341 39 Q HN 0.855 nan 8.270 nan 0.000 0.453 40 A N 4.840 127.677 122.820 0.029 0.000 2.498 40 A HA 0.366 4.688 4.320 0.003 0.000 0.239 40 A C -2.223 175.395 177.584 0.056 0.000 1.068 40 A CA -0.769 51.295 52.037 0.045 0.000 0.766 40 A CB -0.275 18.758 19.000 0.055 0.000 1.003 40 A HN 0.595 nan 8.150 nan 0.000 0.497 41 P HA 0.080 nan 4.420 nan 0.000 0.259 41 P C 0.983 178.318 177.300 0.057 0.000 1.163 41 P CA 2.218 65.352 63.100 0.057 0.000 0.760 41 P CB 0.249 31.989 31.700 0.066 0.000 0.762 42 G N 1.627 110.457 108.800 0.051 0.000 2.283 42 G HA2 -0.251 3.711 3.960 0.003 0.000 0.280 42 G HA3 -0.251 3.711 3.960 0.003 0.000 0.280 42 G C 0.130 175.059 174.900 0.048 0.000 1.029 42 G CA 0.226 45.354 45.100 0.047 0.000 0.840 42 G HN 0.494 nan 8.290 nan 0.000 0.505 43 K N -1.048 119.383 120.400 0.053 0.000 2.283 43 K HA 0.747 5.069 4.320 0.003 0.000 0.257 43 K C 0.864 177.500 176.600 0.059 0.000 1.066 43 K CA -0.225 56.094 56.287 0.054 0.000 0.891 43 K CB 0.489 33.023 32.500 0.056 0.000 1.438 43 K HN 0.362 nan 8.250 nan 0.000 0.464 44 G N 0.203 109.040 108.800 0.062 0.000 2.563 44 G HA2 0.483 4.444 3.960 0.003 0.000 0.283 44 G HA3 0.483 4.444 3.960 0.003 0.000 0.283 44 G C -0.375 174.584 174.900 0.097 0.000 1.309 44 G CA -0.688 44.455 45.100 0.071 0.000 1.022 44 G HN 0.257 nan 8.290 nan 0.000 0.501 45 L N -0.145 121.150 121.223 0.120 0.000 2.350 45 L HA 0.452 4.794 4.340 0.003 0.000 0.275 45 L C 0.320 177.296 176.870 0.176 0.000 1.099 45 L CA -0.222 54.721 54.840 0.173 0.000 0.808 45 L CB 1.367 43.557 42.059 0.218 0.000 1.149 45 L HN 0.561 nan 8.230 nan 0.000 0.442 46 E N 2.326 122.632 120.200 0.177 0.000 2.260 46 E HA 0.121 4.473 4.350 0.003 0.000 0.266 46 E C -1.594 175.146 176.600 0.233 0.000 0.887 46 E CA -0.822 55.689 56.400 0.186 0.000 0.777 46 E CB 1.358 31.131 29.700 0.122 0.000 1.205 46 E HN 0.490 nan 8.360 nan 0.000 0.414 47 W N 5.982 127.332 121.300 0.084 0.000 2.251 47 W HA 0.156 4.819 4.660 0.005 0.000 0.327 47 W C -0.237 176.362 176.519 0.134 0.000 1.361 47 W CA -0.035 57.355 57.345 0.075 0.000 1.234 47 W CB 0.893 30.412 29.460 0.099 0.000 1.212 47 W HN 0.396 nan 8.180 nan 0.000 0.557 48 V N 5.516 125.244 119.914 -0.309 0.000 2.521 48 V HA 0.503 4.625 4.120 0.003 0.000 0.239 48 V C 1.152 176.732 176.094 -0.856 0.000 1.053 48 V CA 1.188 63.291 62.300 -0.327 0.000 1.073 48 V CB -0.830 31.057 31.823 0.106 0.000 0.746 48 V HN 0.861 nan 8.190 nan 0.000 0.476 49 G N -1.877 106.361 108.800 -0.937 0.000 2.349 49 G HA2 0.570 4.532 3.960 0.003 0.000 0.294 49 G HA3 0.570 4.532 3.960 0.003 0.000 0.294 49 G C -0.954 173.998 174.900 0.086 0.000 1.380 49 G CA 0.061 44.710 45.100 -0.751 0.000 0.811 49 G HN 0.633 nan 8.290 nan 0.000 0.519 50 G N -1.440 107.451 108.800 0.152 0.000 2.727 50 G HA2 0.854 4.816 3.960 0.003 0.000 0.289 50 G HA3 0.854 4.816 3.960 0.003 0.000 0.289 50 G C -1.127 173.724 174.900 -0.081 0.000 1.418 50 G CA 0.074 45.098 45.100 -0.128 0.000 0.818 50 G HN 1.382 nan 8.290 nan 0.000 0.486 51 I N -1.161 119.327 120.570 -0.136 0.000 3.617 51 I HA 0.675 4.847 4.170 0.003 0.000 0.302 51 I C -2.532 173.559 176.117 -0.043 0.000 1.193 51 I CA -1.924 59.353 61.300 -0.039 0.000 1.095 51 I CB 2.388 40.384 38.000 -0.008 0.000 1.333 51 I HN 0.439 nan 8.210 nan 0.000 0.454 52 P HA 0.360 nan 4.420 nan 0.000 0.514 52 P C 0.544 177.861 177.300 0.029 0.000 0.834 52 P CA 1.468 64.586 63.100 0.031 0.000 2.392 52 P CB 0.471 32.196 31.700 0.043 0.000 1.123 53 A N 0.510 123.359 122.820 0.048 0.000 1.881 53 A HA -0.174 4.148 4.320 0.003 0.000 0.219 53 A C 2.228 179.830 177.584 0.029 0.000 1.215 53 A CA 2.782 54.847 52.037 0.047 0.000 0.648 53 A CB -2.099 16.944 19.000 0.073 0.000 0.832 53 A HN 0.282 nan 8.150 nan 0.000 0.455 54 G N -2.327 106.485 108.800 0.020 0.000 2.813 54 G HA2 0.363 4.324 3.960 0.003 0.000 0.209 54 G HA3 0.363 4.324 3.960 0.003 0.000 0.209 54 G C 1.198 176.088 174.900 -0.018 0.000 1.150 54 G CA 0.641 45.743 45.100 0.003 0.000 0.785 54 G HN 1.798 nan 8.290 nan 0.000 0.535 55 G N -0.896 107.892 108.800 -0.020 0.000 2.221 55 G HA2 0.137 4.099 3.960 0.003 0.000 0.265 55 G HA3 0.137 4.099 3.960 0.003 0.000 0.265 55 G C 0.310 175.166 174.900 -0.073 0.000 1.041 55 G CA 0.363 45.445 45.100 -0.029 0.000 0.807 55 G HN 1.338 nan 8.290 nan 0.000 0.502 56 A N -0.246 122.504 122.820 -0.117 0.000 2.324 56 A HA 0.974 5.296 4.320 0.003 0.000 0.330 56 A C 0.493 177.861 177.584 -0.360 0.000 1.165 56 A CA 0.559 52.440 52.037 -0.260 0.000 0.813 56 A CB 1.261 20.087 19.000 -0.290 0.000 1.197 56 A HN 1.531 nan 8.150 nan 0.000 0.484 57 T N -1.183 113.055 114.554 -0.527 0.000 2.930 57 T HA 0.784 5.136 4.350 0.003 0.000 0.290 57 T C -1.064 173.131 174.700 -0.841 0.000 1.052 57 T CA -0.556 61.250 62.100 -0.490 0.000 1.017 57 T CB 1.062 69.806 68.868 -0.205 0.000 1.137 57 T HN 0.494 nan 8.240 nan 0.000 0.511 58 Y N -0.730 119.344 120.300 -0.378 0.000 2.442 58 Y HA 0.599 5.150 4.550 0.003 0.000 0.330 58 Y C -1.271 174.418 175.900 -0.352 0.000 1.100 58 Y CA -1.186 56.860 58.100 -0.090 0.000 1.034 58 Y CB 1.785 40.388 38.460 0.238 0.000 1.285 58 Y HN 0.718 nan 8.280 nan 0.000 0.440 59 Y N 0.551 120.962 120.300 0.184 0.000 2.576 59 Y HA 0.811 5.362 4.550 0.003 0.000 0.346 59 Y C -0.029 175.766 175.900 -0.176 0.000 1.018 59 Y CA -1.548 56.479 58.100 -0.122 0.000 1.050 59 Y CB 1.841 40.265 38.460 -0.060 0.000 1.280 59 Y HN 0.691 nan 8.280 nan 0.000 0.474 60 A N 0.607 123.301 122.820 -0.210 0.000 2.293 60 A HA 0.292 4.614 4.320 0.003 0.000 0.302 60 A C 0.513 178.107 177.584 0.017 0.000 1.119 60 A CA -0.469 51.534 52.037 -0.057 0.000 0.823 60 A CB 0.250 19.165 19.000 -0.142 0.000 1.097 60 A HN 0.888 nan 8.150 nan 0.000 0.491 61 D N 1.085 121.525 120.400 0.066 0.000 2.149 61 D HA -0.150 4.492 4.640 0.003 0.000 0.198 61 D C 2.162 178.438 176.300 -0.040 0.000 0.990 61 D CA 2.044 56.059 54.000 0.025 0.000 0.839 61 D CB -0.213 40.615 40.800 0.048 0.000 0.948 61 D HN 0.645 nan 8.370 nan 0.000 0.460 62 S N 0.300 115.968 115.700 -0.053 0.000 2.442 62 S HA -0.103 4.369 4.470 0.003 0.000 0.236 62 S C 1.974 176.436 174.600 -0.230 0.000 1.007 62 S CA 1.016 59.154 58.200 -0.103 0.000 0.965 62 S CB -0.283 62.875 63.200 -0.070 0.000 0.773 62 S HN 0.282 nan 8.310 nan 0.000 0.504 63 V N -2.847 116.890 119.914 -0.295 0.000 3.380 63 V HA 0.482 4.603 4.120 0.003 0.000 0.307 63 V C 0.119 176.003 176.094 -0.351 0.000 1.434 63 V CA -0.821 61.145 62.300 -0.557 0.000 1.075 63 V CB -0.628 30.685 31.823 -0.849 0.000 0.954 63 V HN 0.089 nan 8.190 nan 0.000 0.444 64 K N 1.633 121.907 120.400 -0.210 0.000 2.484 64 K HA 0.466 4.788 4.320 0.003 0.000 0.280 64 K C 1.457 177.929 176.600 -0.213 0.000 1.013 64 K CA 1.597 57.768 56.287 -0.195 0.000 1.029 64 K CB 0.336 32.778 32.500 -0.097 0.000 0.902 64 K HN 0.670 nan 8.250 nan 0.000 0.481 65 G N 3.587 112.222 108.800 -0.274 0.000 2.550 65 G HA2 -0.395 3.566 3.960 0.003 0.000 0.233 65 G HA3 -0.395 3.566 3.960 0.003 0.000 0.233 65 G C 1.222 176.042 174.900 -0.133 0.000 1.170 65 G CA 0.569 45.554 45.100 -0.191 0.000 0.693 65 G HN 0.644 nan 8.290 nan 0.000 0.512 66 R N -0.665 119.771 120.500 -0.108 0.000 2.062 66 R HA 0.240 4.582 4.340 0.003 0.000 0.226 66 R C 0.699 177.149 176.300 0.250 0.000 1.125 66 R CA 0.972 57.089 56.100 0.029 0.000 0.966 66 R CB -0.103 30.187 30.300 -0.017 0.000 0.861 66 R HN 0.329 nan 8.270 nan 0.000 0.433 67 F N 0.530 120.395 119.950 -0.143 0.000 2.397 67 F HA 0.348 4.877 4.527 0.003 0.000 0.331 67 F C 0.289 176.012 175.800 -0.128 0.000 1.090 67 F CA -0.927 57.009 58.000 -0.107 0.000 1.065 67 F CB 1.707 40.682 39.000 -0.041 0.000 1.184 67 F HN -0.257 nan 8.300 nan 0.000 0.499 68 T N 3.939 118.590 114.554 0.162 0.000 2.991 68 T HA 0.556 4.908 4.350 0.003 0.000 0.303 68 T C -0.348 174.504 174.700 0.254 0.000 1.015 68 T CA -0.438 61.781 62.100 0.198 0.000 1.007 68 T CB 1.305 70.205 68.868 0.053 0.000 1.034 68 T HN 0.242 nan 8.240 nan 0.000 0.446 69 I N 3.165 123.980 120.570 0.407 0.000 2.428 69 I HA 0.634 4.805 4.170 0.003 0.000 0.296 69 I C 0.527 176.761 176.117 0.195 0.000 0.985 69 I CA -0.373 61.061 61.300 0.222 0.000 1.260 69 I CB 1.598 39.663 38.000 0.108 0.000 1.389 69 I HN 0.741 nan 8.210 nan 0.000 0.484 70 S N 4.136 119.968 115.700 0.220 0.000 2.671 70 S HA 0.952 5.423 4.470 0.003 0.000 0.277 70 S C -1.004 173.758 174.600 0.270 0.000 1.165 70 S CA -0.762 57.567 58.200 0.216 0.000 0.822 70 S CB 2.290 65.606 63.200 0.194 0.000 1.150 70 S HN 0.850 nan 8.310 nan 0.000 0.479 71 A N 0.269 123.226 122.820 0.227 0.000 2.587 71 A HA 0.788 5.110 4.320 0.003 0.000 0.293 71 A C -1.967 175.737 177.584 0.200 0.000 1.087 71 A CA -0.475 51.661 52.037 0.166 0.000 0.692 71 A CB 1.868 20.907 19.000 0.066 0.000 1.291 71 A HN 0.825 nan 8.150 nan 0.000 0.407 72 D N 1.154 121.660 120.400 0.177 0.000 2.358 72 D HA 0.300 4.941 4.640 0.003 0.000 0.253 72 D C 1.311 177.650 176.300 0.065 0.000 1.288 72 D CA 0.444 54.543 54.000 0.165 0.000 0.950 72 D CB 1.193 42.168 40.800 0.292 0.000 1.197 72 D HN 0.572 nan 8.370 nan 0.000 0.550 73 T N 0.111 114.686 114.554 0.035 0.000 2.699 73 T HA -0.245 4.107 4.350 0.003 0.000 0.268 73 T C 1.884 176.580 174.700 -0.007 0.000 1.036 73 T CA 1.823 63.923 62.100 -0.000 0.000 1.147 73 T CB -0.400 68.470 68.868 0.004 0.000 0.862 73 T HN 0.287 nan 8.240 nan 0.000 0.446 74 S N 1.611 117.318 115.700 0.011 0.000 2.440 74 S HA -0.065 4.407 4.470 0.003 0.000 0.238 74 S C 1.826 176.428 174.600 0.004 0.000 1.010 74 S CA 0.916 59.120 58.200 0.007 0.000 0.972 74 S CB -0.474 62.736 63.200 0.016 0.000 0.774 74 S HN 0.663 nan 8.310 nan 0.000 0.501 75 K N 0.565 120.975 120.400 0.016 0.000 2.358 75 K HA 0.258 4.579 4.320 0.003 0.000 0.197 75 K C 0.240 176.817 176.600 -0.039 0.000 1.025 75 K CA 0.113 56.409 56.287 0.014 0.000 1.104 75 K CB -0.030 32.517 32.500 0.078 0.000 0.855 75 K HN 0.380 nan 8.250 nan 0.000 0.531 76 N N 1.580 120.240 118.700 -0.066 0.000 2.716 76 N HA -0.163 4.579 4.740 0.003 0.000 0.250 76 N C -1.497 173.909 175.510 -0.172 0.000 1.033 76 N CA 1.071 54.039 53.050 -0.137 0.000 0.727 76 N CB -0.704 37.676 38.487 -0.178 0.000 0.950 76 N HN 0.074 nan 8.380 nan 0.000 0.541 77 T N -0.736 113.721 114.554 -0.163 0.000 2.916 77 T HA 0.857 5.209 4.350 0.003 0.000 0.292 77 T C -0.362 174.082 174.700 -0.426 0.000 1.055 77 T CA -0.056 61.874 62.100 -0.283 0.000 1.009 77 T CB 1.961 70.647 68.868 -0.303 0.000 1.118 77 T HN 0.348 nan 8.240 nan 0.000 0.497 78 A N 1.181 123.711 122.820 -0.484 0.000 2.384 78 A HA 0.913 5.235 4.320 0.003 0.000 0.312 78 A C -1.884 175.399 177.584 -0.501 0.000 1.113 78 A CA -0.721 51.096 52.037 -0.366 0.000 0.779 78 A CB 1.010 19.967 19.000 -0.071 0.000 1.307 78 A HN 0.765 nan 8.150 nan 0.000 0.436 79 Y N -0.781 119.672 120.300 0.256 0.000 2.576 79 Y HA 0.684 5.236 4.550 0.003 0.000 0.346 79 Y C -0.640 175.335 175.900 0.124 0.000 1.018 79 Y CA -1.007 57.211 58.100 0.197 0.000 1.050 79 Y CB 2.168 40.666 38.460 0.065 0.000 1.280 79 Y HN 0.557 nan 8.280 nan 0.000 0.474 80 L N 2.515 123.714 121.223 -0.040 0.000 2.457 80 L HA 0.533 4.875 4.340 0.003 0.000 0.266 80 L C -1.059 175.578 176.870 -0.388 0.000 0.979 80 L CA -0.569 54.011 54.840 -0.434 0.000 0.857 80 L CB 1.367 42.633 42.059 -1.322 0.000 1.213 80 L HN 0.700 nan 8.230 nan 0.000 0.418 81 Q N 4.022 123.672 119.800 -0.250 0.000 2.227 81 Q HA 0.894 5.236 4.340 0.003 0.000 0.245 81 Q C -1.737 174.021 176.000 -0.404 0.000 0.926 81 Q CA -0.142 55.506 55.803 -0.258 0.000 0.895 81 Q CB 1.429 30.090 28.738 -0.128 0.000 1.230 81 Q HN 0.739 nan 8.270 nan 0.000 0.450 82 L N 2.362 123.637 121.223 0.087 0.000 2.700 82 L HA 0.508 4.850 4.340 0.003 0.000 0.255 82 L C -1.015 175.904 176.870 0.082 0.000 0.933 82 L CA -0.668 54.242 54.840 0.116 0.000 0.920 82 L CB 2.115 44.211 42.059 0.061 0.000 1.472 82 L HN 0.671 nan 8.230 nan 0.000 0.426 83 R N 0.516 121.074 120.500 0.097 0.000 2.888 83 R HA 0.728 5.070 4.340 0.003 0.000 0.266 83 R C 0.680 177.031 176.300 0.085 0.000 1.020 83 R CA -0.283 55.859 56.100 0.070 0.000 0.963 83 R CB 1.649 31.980 30.300 0.051 0.000 1.197 83 R HN 0.719 nan 8.270 nan 0.000 0.481 84 A N 1.189 124.052 122.820 0.072 0.000 1.892 84 A HA -0.237 4.085 4.320 0.003 0.000 0.218 84 A C 1.524 179.167 177.584 0.097 0.000 1.188 84 A CA 1.903 53.991 52.037 0.084 0.000 0.631 84 A CB -0.563 18.478 19.000 0.068 0.000 0.822 84 A HN 0.820 nan 8.150 nan 0.000 0.447 85 E N 0.790 121.039 120.200 0.081 0.000 2.333 85 E HA -0.170 4.182 4.350 0.003 0.000 0.200 85 E C 1.195 177.864 176.600 0.115 0.000 1.010 85 E CA 1.303 57.752 56.400 0.081 0.000 0.841 85 E CB -0.287 29.445 29.700 0.054 0.000 0.757 85 E HN 0.627 nan 8.360 nan 0.000 0.508 86 D N 0.123 120.615 120.400 0.154 0.000 2.277 86 D HA -0.029 4.613 4.640 0.003 0.000 0.208 86 D C 0.126 176.607 176.300 0.301 0.000 0.962 86 D CA 0.533 54.689 54.000 0.261 0.000 0.865 86 D CB -0.135 40.852 40.800 0.312 0.000 0.939 86 D HN 0.087 nan 8.370 nan 0.000 0.510 87 T N 1.528 116.206 114.554 0.207 0.000 2.905 87 T HA 0.349 4.701 4.350 0.003 0.000 0.299 87 T C 0.302 175.119 174.700 0.195 0.000 1.024 87 T CA 0.335 62.554 62.100 0.198 0.000 1.151 87 T CB 0.700 69.657 68.868 0.149 0.000 0.987 87 T HN 0.244 nan 8.240 nan 0.000 0.535 88 A N 2.943 125.900 122.820 0.229 0.000 2.395 88 A HA 0.489 4.811 4.320 0.003 0.000 0.296 88 A C -1.211 176.445 177.584 0.121 0.000 0.983 88 A CA -0.847 51.257 52.037 0.111 0.000 0.581 88 A CB 0.460 19.439 19.000 -0.034 0.000 1.426 88 A HN 0.576 nan 8.150 nan 0.000 0.503 89 V N 1.201 121.090 119.914 -0.041 0.000 2.406 89 V HA 0.441 4.563 4.120 0.003 0.000 0.272 89 V C -1.138 174.791 176.094 -0.275 0.000 1.043 89 V CA 0.107 62.331 62.300 -0.127 0.000 0.915 89 V CB 0.530 32.191 31.823 -0.271 0.000 0.988 89 V HN 0.621 nan 8.190 nan 0.000 0.466 90 Y N 5.220 125.435 120.300 -0.141 0.000 2.353 90 Y HA 0.551 5.102 4.550 0.003 0.000 0.340 90 Y C -0.198 175.773 175.900 0.119 0.000 0.972 90 Y CA -0.704 57.435 58.100 0.065 0.000 1.157 90 Y CB 0.827 39.375 38.460 0.147 0.000 1.157 90 Y HN 0.528 nan 8.280 nan 0.000 0.495 91 Y N 1.811 122.358 120.300 0.413 0.000 2.420 91 Y HA 0.569 5.121 4.550 0.003 0.000 0.334 91 Y C 0.260 176.213 175.900 0.088 0.000 1.094 91 Y CA -1.426 56.860 58.100 0.310 0.000 1.126 91 Y CB 1.211 39.934 38.460 0.439 0.000 1.217 91 Y HN 0.640 nan 8.280 nan 0.000 0.462 92 c N 0.571 119.136 118.600 -0.057 0.000 2.456 92 c HA 1.028 5.600 4.570 0.003 0.000 0.325 92 c C -0.038 173.879 174.090 -0.289 0.000 1.217 92 c CA -0.774 55.228 56.329 -0.546 0.000 1.687 92 c CB 0.265 42.035 42.510 -1.233 0.000 2.270 92 c HN 1.038 nan 8.230 nan 0.000 0.499 93 A N 2.229 124.845 122.820 -0.340 0.000 2.530 93 A HA 0.908 5.230 4.320 0.003 0.000 0.288 93 A C -0.965 176.639 177.584 0.033 0.000 1.172 93 A CA -0.745 51.119 52.037 -0.289 0.000 0.733 93 A CB 1.390 19.839 19.000 -0.919 0.000 1.320 93 A HN 1.058 nan 8.150 nan 0.000 0.419 94 K N 0.412 120.896 120.400 0.141 0.000 2.207 94 K HA 0.468 4.789 4.320 0.003 0.000 0.255 94 K C -0.957 175.831 176.600 0.314 0.000 0.941 94 K CA -0.501 55.925 56.287 0.231 0.000 0.825 94 K CB 1.306 33.861 32.500 0.092 0.000 1.119 94 K HN 0.737 nan 8.250 nan 0.000 0.430 98 W N 0.486 121.453 121.300 -0.556 0.000 2.116 98 W HA 0.545 5.206 4.660 0.002 0.000 0.374 98 W C -2.248 173.670 176.519 -1.001 0.000 1.445 98 W CA -1.814 55.191 57.345 -0.566 0.000 1.582 98 W CB -0.216 28.983 29.460 -0.436 0.000 1.263 98 W HN 0.016 nan 8.180 nan 0.000 0.683 99 P HA 0.003 nan 4.420 nan 0.000 0.277 99 P C -1.034 175.478 177.300 -1.314 0.000 1.617 99 P CA 0.402 63.050 63.100 -0.753 0.000 0.829 99 P CB -0.824 30.726 31.700 -0.250 0.000 1.774 100 F N 1.041 120.936 119.950 -0.093 0.000 2.371 100 F HA 0.183 4.713 4.527 0.005 0.000 0.363 100 F C 1.494 177.344 175.800 0.083 0.000 1.122 100 F CA -0.494 57.480 58.000 -0.043 0.000 1.129 100 F CB 0.734 39.567 39.000 -0.278 0.000 1.173 100 F HN 0.038 nan 8.300 nan 0.000 0.489 101 D N 1.402 121.908 120.400 0.176 0.000 2.324 101 D HA -0.067 4.575 4.640 0.003 0.000 0.212 101 D C -0.188 176.154 176.300 0.071 0.000 0.984 101 D CA 0.607 54.671 54.000 0.108 0.000 0.885 101 D CB 0.103 40.946 40.800 0.072 0.000 0.996 101 D HN 0.355 nan 8.370 nan 0.000 0.505 102 Y N 0.363 120.750 120.300 0.145 0.000 2.575 102 Y HA 0.290 4.841 4.550 0.003 0.000 0.326 102 Y C -0.778 175.219 175.900 0.162 0.000 0.979 102 Y CA -1.165 57.024 58.100 0.149 0.000 1.286 102 Y CB 0.595 39.071 38.460 0.027 0.000 1.093 102 Y HN -0.136 nan 8.280 nan 0.000 0.501 103 W N 1.901 123.278 121.300 0.127 0.000 2.438 103 W HA 0.639 5.301 4.660 0.003 0.000 0.324 103 W C 0.699 177.292 176.519 0.124 0.000 1.119 103 W CA -0.848 56.547 57.345 0.083 0.000 1.221 103 W CB 0.957 30.373 29.460 -0.072 0.000 1.253 103 W HN 0.580 nan 8.180 nan 0.000 0.555 104 G N 0.888 109.912 108.800 0.374 0.000 2.535 104 G HA2 0.116 4.078 3.960 0.003 0.000 0.282 104 G HA3 0.116 4.078 3.960 0.003 0.000 0.282 104 G C 0.327 175.457 174.900 0.384 0.000 1.350 104 G CA -0.367 44.916 45.100 0.305 0.000 1.039 104 G HN 0.400 nan 8.290 nan 0.000 0.509 105 Q N -0.321 119.661 119.800 0.303 0.000 2.444 105 Q HA 0.209 4.551 4.340 0.003 0.000 0.206 105 Q C 1.322 177.545 176.000 0.371 0.000 0.948 105 Q CA 0.697 56.692 55.803 0.321 0.000 0.946 105 Q CB -0.159 28.696 28.738 0.195 0.000 1.027 105 Q HN 1.125 nan 8.270 nan 0.000 0.513 106 G N 0.329 109.329 108.800 0.334 0.000 2.781 106 G HA2 -0.198 3.764 3.960 0.003 0.000 0.683 106 G HA3 -0.198 3.764 3.960 0.003 0.000 0.683 106 G C -0.668 174.265 174.900 0.054 0.000 1.390 106 G CA -0.075 45.055 45.100 0.049 0.000 0.850 106 G HN 0.179 nan 8.290 nan 0.000 0.557 107 T N -0.345 114.237 114.554 0.046 0.000 2.971 107 T HA 0.532 4.884 4.350 0.003 0.000 0.304 107 T C -0.500 174.240 174.700 0.067 0.000 1.038 107 T CA -0.257 61.886 62.100 0.072 0.000 1.007 107 T CB 1.185 70.119 68.868 0.111 0.000 1.055 107 T HN 1.523 nan 8.240 nan 0.000 0.451 108 L N 6.392 127.641 121.223 0.044 0.000 2.319 108 L HA 0.678 5.020 4.340 0.003 0.000 0.280 108 L C -0.920 175.984 176.870 0.057 0.000 1.099 108 L CA 0.145 55.019 54.840 0.056 0.000 0.828 108 L CB 0.697 42.774 42.059 0.030 0.000 1.150 108 L HN 0.458 nan 8.230 nan 0.000 0.442 109 V N 4.266 124.240 119.914 0.100 0.000 2.409 109 V HA 0.506 4.628 4.120 0.003 0.000 0.291 109 V C -0.105 176.043 176.094 0.090 0.000 1.020 109 V CA -0.507 61.818 62.300 0.042 0.000 0.848 109 V CB 1.573 33.347 31.823 -0.083 0.000 0.990 109 V HN 0.838 nan 8.190 nan 0.000 0.430 110 T N 4.190 118.781 114.554 0.062 0.000 2.792 110 T HA 0.523 4.875 4.350 0.003 0.000 0.280 110 T C -0.342 174.416 174.700 0.096 0.000 0.990 110 T CA -0.440 61.716 62.100 0.093 0.000 0.960 110 T CB 1.721 70.638 68.868 0.081 0.000 0.939 110 T HN 0.305 nan 8.240 nan 0.000 0.439 111 V N 3.295 123.277 119.914 0.113 0.000 2.275 111 V HA 0.669 4.791 4.120 0.003 0.000 0.272 111 V C 0.075 176.240 176.094 0.119 0.000 1.028 111 V CA -0.289 62.070 62.300 0.098 0.000 0.810 111 V CB 0.769 32.647 31.823 0.091 0.000 1.043 111 V HN 0.937 nan 8.190 nan 0.000 0.453 112 S N 2.626 118.406 115.700 0.133 0.000 2.638 112 S HA 0.511 4.983 4.470 0.003 0.000 0.274 112 S C 0.923 175.560 174.600 0.063 0.000 1.157 112 S CA 0.221 58.497 58.200 0.127 0.000 0.826 112 S CB 2.317 65.677 63.200 0.266 0.000 1.139 112 S HN 0.786 nan 8.310 nan 0.000 0.474 113 S N 1.444 117.140 115.700 -0.006 0.000 2.492 113 S HA 0.418 4.890 4.470 0.003 0.000 0.218 113 S C 0.856 175.393 174.600 -0.105 0.000 1.016 113 S CA 0.391 58.567 58.200 -0.040 0.000 0.916 113 S CB -0.380 62.791 63.200 -0.047 0.000 0.791 113 S HN 1.163 nan 8.310 nan 0.000 0.513 114 A N 2.281 124.963 122.820 -0.230 0.000 2.540 114 A HA 0.531 4.852 4.320 0.003 0.000 0.239 114 A C 0.709 178.114 177.584 -0.298 0.000 1.061 114 A CA -0.246 51.514 52.037 -0.461 0.000 0.758 114 A CB -0.072 18.241 19.000 -1.145 0.000 0.991 114 A HN 0.473 nan 8.150 nan 0.000 0.502 115 S N 0.616 116.200 115.700 -0.193 0.000 2.626 115 S HA 0.333 4.805 4.470 0.003 0.000 0.257 115 S C 0.526 175.186 174.600 0.099 0.000 1.288 115 S CA -0.236 57.949 58.200 -0.026 0.000 0.980 115 S CB 0.354 63.542 63.200 -0.019 0.000 0.975 115 S HN 0.756 nan 8.310 nan 0.000 0.577 116 T N 2.544 117.197 114.554 0.165 0.000 2.728 116 T HA 0.305 4.656 4.350 0.003 0.000 0.296 116 T C -0.030 174.795 174.700 0.209 0.000 0.940 116 T CA -0.320 61.934 62.100 0.257 0.000 1.013 116 T CB 0.275 69.237 68.868 0.156 0.000 0.912 116 T HN 0.214 nan 8.240 nan 0.000 0.484 117 K N 1.969 122.546 120.400 0.295 0.000 2.208 117 K HA 0.639 4.961 4.320 0.003 0.000 0.247 117 K C 0.241 177.029 176.600 0.313 0.000 0.953 117 K CA -0.591 55.833 56.287 0.228 0.000 0.837 117 K CB 1.992 34.597 32.500 0.175 0.000 1.131 117 K HN 0.728 nan 8.250 nan 0.000 0.431 118 G N 2.562 111.495 108.800 0.222 0.000 2.425 118 G HA2 0.410 4.372 3.960 0.003 0.000 0.302 118 G HA3 0.410 4.372 3.960 0.003 0.000 0.302 118 G C -2.513 172.500 174.900 0.187 0.000 1.159 118 G CA -1.126 44.120 45.100 0.244 0.000 0.865 118 G HN 0.349 nan 8.290 nan 0.000 0.515 119 P HA 0.224 nan 4.420 nan 0.000 0.286 119 P C -0.471 176.783 177.300 -0.077 0.000 1.269 119 P CA -0.262 62.865 63.100 0.045 0.000 0.787 119 P CB 1.794 33.444 31.700 -0.084 0.000 0.920 120 S N 2.270 117.864 115.700 -0.177 0.000 2.438 120 S HA 0.307 4.779 4.470 0.003 0.000 0.293 120 S C -0.111 174.086 174.600 -0.673 0.000 1.141 120 S CA -0.533 57.416 58.200 -0.417 0.000 1.080 120 S CB 0.049 62.961 63.200 -0.481 0.000 0.978 120 S HN 0.178 nan 8.310 nan 0.000 0.479 121 V N 6.785 126.379 119.914 -0.533 0.000 2.350 121 V HA 0.473 4.594 4.120 0.003 0.000 0.276 121 V C -0.743 175.140 176.094 -0.351 0.000 1.028 121 V CA -0.470 61.593 62.300 -0.394 0.000 0.860 121 V CB 0.179 31.881 31.823 -0.202 0.000 0.990 121 V HN 0.692 nan 8.190 nan 0.000 0.453 122 F N 6.490 126.459 119.950 0.033 0.000 2.470 122 F HA 0.646 5.175 4.527 0.003 0.000 0.329 122 F C -2.016 173.816 175.800 0.052 0.000 1.072 122 F CA -3.059 54.965 58.000 0.040 0.000 0.989 122 F CB 1.539 40.565 39.000 0.042 0.000 1.193 122 F HN 0.275 nan 8.300 nan 0.000 0.481 123 P HA 0.319 nan 4.420 nan 0.000 0.288 123 P C -0.996 176.406 177.300 0.170 0.000 1.267 123 P CA -0.223 62.994 63.100 0.195 0.000 0.815 123 P CB 1.610 33.406 31.700 0.161 0.000 0.989 124 L N 2.454 123.780 121.223 0.171 0.000 2.435 124 L HA 0.464 4.805 4.340 0.003 0.000 0.253 124 L C 0.757 177.690 176.870 0.106 0.000 1.087 124 L CA -0.679 54.238 54.840 0.129 0.000 0.950 124 L CB 0.797 42.937 42.059 0.135 0.000 1.304 124 L HN 0.389 nan 8.230 nan 0.000 0.453 125 A N 3.973 126.844 122.820 0.086 0.000 2.304 125 A HA 0.764 5.086 4.320 0.003 0.000 0.271 125 A C -1.956 175.651 177.584 0.038 0.000 1.091 125 A CA -0.899 51.178 52.037 0.067 0.000 0.812 125 A CB -0.011 19.030 19.000 0.069 0.000 1.056 125 A HN 0.414 nan 8.150 nan 0.000 0.489 135 T N -0.593 113.954 114.554 -0.013 0.000 3.186 135 T HA 0.713 5.065 4.350 0.003 0.000 0.320 135 T C -0.209 174.474 174.700 -0.030 0.000 0.955 135 T CA 0.845 62.931 62.100 -0.024 0.000 1.030 135 T CB 0.245 69.099 68.868 -0.023 0.000 1.013 135 T HN 1.690 nan 8.240 nan 0.000 0.454 136 A N 3.416 126.210 122.820 -0.043 0.000 2.269 136 A HA 1.049 5.371 4.320 0.003 0.000 0.327 136 A C 0.036 177.569 177.584 -0.084 0.000 1.112 136 A CA -0.491 51.517 52.037 -0.049 0.000 0.865 136 A CB 1.172 20.147 19.000 -0.041 0.000 1.227 136 A HN 1.392 nan 8.150 nan 0.000 0.498 137 A N -0.278 122.495 122.820 -0.077 0.000 2.435 137 A HA 0.787 5.109 4.320 0.003 0.000 0.304 137 A C -0.960 176.565 177.584 -0.099 0.000 1.064 137 A CA -0.410 51.567 52.037 -0.101 0.000 0.727 137 A CB 0.946 19.918 19.000 -0.046 0.000 1.284 137 A HN 1.976 nan 8.150 nan 0.000 0.415 138 L N -1.178 119.953 121.223 -0.153 0.000 2.630 138 L HA 1.086 5.428 4.340 0.003 0.000 0.258 138 L C 0.040 176.867 176.870 -0.071 0.000 1.072 138 L CA 0.016 54.799 54.840 -0.094 0.000 0.885 138 L CB 1.137 43.127 42.059 -0.115 0.000 1.502 138 L HN 1.666 nan 8.230 nan 0.000 0.406 139 G N -1.597 107.281 108.800 0.130 0.000 2.340 139 G HA2 0.529 4.491 3.960 0.003 0.000 0.299 139 G HA3 0.529 4.491 3.960 0.003 0.000 0.299 139 G C -2.011 173.157 174.900 0.447 0.000 1.291 139 G CA -0.269 45.063 45.100 0.387 0.000 0.841 139 G HN 0.818 nan 8.290 nan 0.000 0.500 140 c N -0.450 118.410 118.600 0.434 0.000 2.507 140 c HA 0.737 5.309 4.570 0.003 0.000 0.319 140 c C -0.317 173.876 174.090 0.171 0.000 1.208 140 c CA -0.484 55.970 56.329 0.209 0.000 1.619 140 c CB 0.797 43.312 42.510 0.010 0.000 2.230 140 c HN 0.753 nan 8.230 nan 0.000 0.492 141 L N 4.464 125.774 121.223 0.146 0.000 2.283 141 L HA 0.540 4.882 4.340 0.003 0.000 0.281 141 L C -0.454 176.451 176.870 0.059 0.000 1.033 141 L CA 0.214 55.140 54.840 0.143 0.000 0.848 141 L CB 0.805 42.997 42.059 0.222 0.000 1.226 141 L HN 0.531 nan 8.230 nan 0.000 0.429 142 V N 5.538 125.480 119.914 0.047 0.000 2.313 142 V HA 0.294 4.416 4.120 0.003 0.000 0.252 142 V C 0.470 176.633 176.094 0.115 0.000 1.112 142 V CA -0.378 61.919 62.300 -0.005 0.000 0.984 142 V CB -0.068 31.717 31.823 -0.063 0.000 1.157 142 V HN 0.687 nan 8.190 nan 0.000 0.493 143 K N 2.763 123.189 120.400 0.043 0.000 2.156 143 K HA 0.341 4.663 4.320 0.003 0.000 0.254 143 K C -0.327 176.340 176.600 0.112 0.000 0.950 143 K CA -0.643 55.713 56.287 0.115 0.000 0.849 143 K CB 0.878 33.471 32.500 0.156 0.000 1.100 143 K HN 0.642 nan 8.250 nan 0.000 0.434 144 D N 2.273 122.737 120.400 0.107 0.000 2.927 144 D HA -0.234 4.408 4.640 0.003 0.000 0.236 144 D C -1.220 175.158 176.300 0.130 0.000 1.163 144 D CA 1.210 55.254 54.000 0.073 0.000 0.801 144 D CB -1.191 39.654 40.800 0.075 0.000 0.975 144 D HN 0.481 nan 8.370 nan 0.000 0.413 145 Y N -1.161 119.190 120.300 0.085 0.000 2.536 145 Y HA 0.790 5.341 4.550 0.003 0.000 0.347 145 Y C -1.256 174.793 175.900 0.248 0.000 1.000 145 Y CA -1.671 56.471 58.100 0.071 0.000 1.051 145 Y CB 1.781 40.119 38.460 -0.204 0.000 1.259 145 Y HN -0.031 nan 8.280 nan 0.000 0.468 146 F N 4.574 124.680 119.950 0.260 0.000 2.654 146 F HA 0.612 5.141 4.527 0.003 0.000 0.314 146 F C -2.958 173.073 175.800 0.385 0.000 1.116 146 F CA -1.960 56.188 58.000 0.246 0.000 1.017 146 F CB 2.283 41.311 39.000 0.045 0.000 1.285 146 F HN 0.462 nan 8.300 nan 0.000 0.448 147 P HA 0.273 nan 4.420 nan 0.000 0.346 147 P C -0.968 176.346 177.300 0.023 0.000 1.306 147 P CA -0.074 62.579 63.100 -0.745 0.000 0.778 147 P CB 1.306 32.544 31.700 -0.770 0.000 1.710 148 E N -0.200 119.950 120.200 -0.083 0.000 2.280 148 E HA 0.364 4.716 4.350 0.003 0.000 0.264 148 E C -1.779 174.846 176.600 0.042 0.000 1.064 148 E CA -1.323 55.065 56.400 -0.020 0.000 0.900 148 E CB 0.355 29.904 29.700 -0.252 0.000 1.123 148 E HN 0.429 nan 8.360 nan 0.000 0.418 149 P HA 0.434 nan 4.420 nan 0.000 0.319 149 P C -1.021 176.248 177.300 -0.051 0.000 1.291 149 P CA -0.614 62.482 63.100 -0.008 0.000 0.817 149 P CB 1.337 33.020 31.700 -0.029 0.000 1.349 150 V N -0.606 119.202 119.914 -0.177 0.000 2.668 150 V HA 0.307 4.429 4.120 0.003 0.000 0.304 150 V C -0.045 175.941 176.094 -0.180 0.000 1.071 150 V CA -0.287 61.831 62.300 -0.305 0.000 0.894 150 V CB 2.017 33.375 31.823 -0.775 0.000 1.008 150 V HN 0.580 nan 8.190 nan 0.000 0.425 151 T N 4.034 118.510 114.554 -0.131 0.000 2.922 151 T HA 0.712 5.064 4.350 0.003 0.000 0.285 151 T C -0.664 173.968 174.700 -0.114 0.000 1.005 151 T CA -0.357 61.689 62.100 -0.090 0.000 1.061 151 T CB 1.561 70.394 68.868 -0.059 0.000 1.007 151 T HN 0.425 nan 8.240 nan 0.000 0.502 152 V N 2.727 122.589 119.914 -0.086 0.000 2.624 152 V HA 0.476 4.598 4.120 0.003 0.000 0.294 152 V C -0.434 175.611 176.094 -0.083 0.000 1.077 152 V CA -0.907 61.320 62.300 -0.122 0.000 0.905 152 V CB 1.842 33.602 31.823 -0.105 0.000 1.025 152 V HN 1.070 nan 8.190 nan 0.000 0.440 153 S N 2.926 118.544 115.700 -0.136 0.000 2.600 153 S HA 0.859 5.331 4.470 0.003 0.000 0.300 153 S C -1.467 173.045 174.600 -0.148 0.000 1.087 153 S CA -0.765 57.410 58.200 -0.041 0.000 0.965 153 S CB 2.033 65.226 63.200 -0.011 0.000 1.089 153 S HN 0.498 nan 8.310 nan 0.000 0.496 154 W N 0.908 122.217 121.300 0.015 0.000 2.606 154 W HA 0.524 5.186 4.660 0.003 0.000 0.332 154 W C 0.237 176.782 176.519 0.043 0.000 1.052 154 W CA -0.336 57.031 57.345 0.037 0.000 1.223 154 W CB 0.718 30.205 29.460 0.046 0.000 1.383 154 W HN 0.798 nan 8.180 nan 0.000 0.524 155 N N 1.846 120.706 118.700 0.265 0.000 2.708 155 N HA -0.249 4.493 4.740 0.003 0.000 0.251 155 N C 0.088 175.655 175.510 0.094 0.000 1.017 155 N CA 1.796 54.944 53.050 0.163 0.000 0.742 155 N CB -1.440 37.157 38.487 0.184 0.000 0.943 155 N HN 0.550 nan 8.380 nan 0.000 0.539 156 S N -2.488 113.246 115.700 0.057 0.000 3.682 156 S HA -0.149 4.323 4.470 0.003 0.000 0.354 156 S C 1.297 175.924 174.600 0.045 0.000 1.034 156 S CA 1.810 60.029 58.200 0.031 0.000 1.084 156 S CB -1.554 61.656 63.200 0.017 0.000 0.903 156 S HN 1.387 nan 8.310 nan 0.000 0.470 157 G N -0.626 108.216 108.800 0.071 0.000 2.199 157 G HA2 -0.176 3.786 3.960 0.003 0.000 0.254 157 G HA3 -0.176 3.786 3.960 0.003 0.000 0.254 157 G C 0.931 175.872 174.900 0.069 0.000 0.982 157 G CA 0.950 46.090 45.100 0.067 0.000 0.632 157 G HN 1.658 nan 8.290 nan 0.000 0.529 158 A N -0.754 122.114 122.820 0.079 0.000 1.898 158 A HA 0.478 4.800 4.320 0.003 0.000 0.216 158 A C 1.354 178.986 177.584 0.080 0.000 1.181 158 A CA 1.802 53.880 52.037 0.068 0.000 0.620 158 A CB -0.022 19.017 19.000 0.065 0.000 0.819 158 A HN 1.335 nan 8.150 nan 0.000 0.442 159 L N 1.155 122.454 121.223 0.126 0.000 2.272 159 L HA 0.414 4.756 4.340 0.003 0.000 0.284 159 L C 1.015 177.938 176.870 0.089 0.000 1.045 159 L CA 0.836 55.744 54.840 0.113 0.000 0.842 159 L CB 0.908 43.073 42.059 0.177 0.000 1.224 159 L HN 0.357 nan 8.230 nan 0.000 0.430 160 T N -1.029 113.544 114.554 0.031 0.000 3.056 160 T HA 0.203 4.555 4.350 0.003 0.000 0.243 160 T C 0.769 175.437 174.700 -0.052 0.000 0.995 160 T CA 0.208 62.315 62.100 0.011 0.000 1.091 160 T CB -0.162 68.715 68.868 0.015 0.000 0.990 160 T HN 0.434 nan 8.240 nan 0.000 0.464 161 S N 1.273 116.936 115.700 -0.061 0.000 2.533 161 S HA 0.480 4.952 4.470 0.003 0.000 0.282 161 S C 1.500 175.999 174.600 -0.168 0.000 1.304 161 S CA 0.305 58.447 58.200 -0.097 0.000 1.063 161 S CB 0.330 63.491 63.200 -0.066 0.000 0.881 161 S HN 1.145 nan 8.310 nan 0.000 0.493 162 G N 1.775 110.432 108.800 -0.240 0.000 2.199 162 G HA2 -0.247 3.715 3.960 0.003 0.000 0.254 162 G HA3 -0.247 3.715 3.960 0.003 0.000 0.254 162 G C 0.105 174.690 174.900 -0.525 0.000 0.982 162 G CA -0.047 44.842 45.100 -0.352 0.000 0.632 162 G HN 0.715 nan 8.290 nan 0.000 0.529 163 V N 2.439 122.094 119.914 -0.431 0.000 2.530 163 V HA 0.492 4.614 4.120 0.003 0.000 0.282 163 V C 0.134 176.004 176.094 -0.374 0.000 1.048 163 V CA -0.394 61.688 62.300 -0.364 0.000 0.997 163 V CB 1.271 33.002 31.823 -0.154 0.000 0.987 163 V HN 0.339 nan 8.190 nan 0.000 0.477 164 H N 2.351 121.349 119.070 -0.121 0.000 2.866 164 H HA 0.323 4.881 4.556 0.003 0.000 0.287 164 H C -0.153 175.030 175.328 -0.242 0.000 1.106 164 H CA -0.485 55.415 56.048 -0.247 0.000 1.396 164 H CB 1.399 30.941 29.762 -0.366 0.000 1.469 164 H HN 0.542 nan 8.280 nan 0.000 0.500 165 T N 4.969 119.510 114.554 -0.023 0.000 2.727 165 T HA 0.212 4.564 4.350 0.003 0.000 0.298 165 T C 0.636 175.311 174.700 -0.041 0.000 0.942 165 T CA -0.346 61.791 62.100 0.061 0.000 0.997 165 T CB -0.256 68.670 68.868 0.096 0.000 0.917 165 T HN 0.145 nan 8.240 nan 0.000 0.487 166 F N 3.803 123.810 119.950 0.095 0.000 2.440 166 F HA 0.333 4.862 4.527 0.003 0.000 0.323 166 F C -1.490 174.340 175.800 0.050 0.000 1.192 166 F CA -1.995 56.042 58.000 0.063 0.000 1.252 166 F CB -0.243 38.794 39.000 0.061 0.000 1.214 166 F HN 0.346 nan 8.300 nan 0.000 0.578 167 P HA 0.251 nan 4.420 nan 0.000 0.274 167 P C -1.176 176.204 177.300 0.133 0.000 1.246 167 P CA -0.451 62.724 63.100 0.124 0.000 0.795 167 P CB 0.564 32.322 31.700 0.097 0.000 1.006 168 A N 1.408 124.269 122.820 0.069 0.000 2.462 168 A HA 0.357 4.679 4.320 0.003 0.000 0.243 168 A C -0.350 177.297 177.584 0.104 0.000 1.076 168 A CA -0.011 52.069 52.037 0.071 0.000 0.773 168 A CB -0.182 18.745 19.000 -0.121 0.000 1.010 168 A HN 0.352 nan 8.150 nan 0.000 0.493 169 V N 3.836 123.847 119.914 0.162 0.000 2.350 169 V HA 0.213 4.335 4.120 0.003 0.000 0.285 169 V C -0.208 176.015 176.094 0.214 0.000 1.014 169 V CA -0.577 61.819 62.300 0.159 0.000 0.831 169 V CB 1.004 32.887 31.823 0.101 0.000 1.000 169 V HN 0.798 nan 8.190 nan 0.000 0.433 170 L N 5.822 127.191 121.223 0.244 0.000 2.530 170 L HA 0.233 4.575 4.340 0.003 0.000 0.273 170 L C 0.581 177.460 176.870 0.014 0.000 1.141 170 L CA 0.841 55.748 54.840 0.111 0.000 0.905 170 L CB 0.138 42.253 42.059 0.093 0.000 1.202 170 L HN 0.711 nan 8.230 nan 0.000 0.473 171 Q N 1.946 121.726 119.800 -0.033 0.000 2.500 171 Q HA 0.140 4.482 4.340 0.003 0.000 0.215 171 Q C 1.329 177.302 176.000 -0.046 0.000 1.062 171 Q CA 0.450 56.237 55.803 -0.026 0.000 0.996 171 Q CB 0.702 29.424 28.738 -0.026 0.000 1.239 171 Q HN 0.828 nan 8.270 nan 0.000 0.578 172 S N -1.085 114.596 115.700 -0.032 0.000 2.461 172 S HA -0.110 4.362 4.470 0.003 0.000 0.228 172 S C 1.641 176.209 174.600 -0.053 0.000 1.005 172 S CA 0.849 59.027 58.200 -0.036 0.000 0.942 172 S CB -0.180 63.007 63.200 -0.022 0.000 0.776 172 S HN 0.610 nan 8.310 nan 0.000 0.514 173 S N 0.669 116.335 115.700 -0.057 0.000 2.603 173 S HA 0.377 4.849 4.470 0.003 0.000 0.229 173 S C 1.691 176.222 174.600 -0.116 0.000 0.972 173 S CA 0.433 58.591 58.200 -0.070 0.000 0.935 173 S CB -0.930 62.240 63.200 -0.049 0.000 0.769 173 S HN 1.334 nan 8.310 nan 0.000 0.536 174 G N 0.030 108.749 108.800 -0.136 0.000 2.212 174 G HA2 -0.251 3.711 3.960 0.003 0.000 0.266 174 G HA3 -0.251 3.711 3.960 0.003 0.000 0.266 174 G C -0.122 174.620 174.900 -0.262 0.000 0.978 174 G CA 0.554 45.531 45.100 -0.205 0.000 0.632 174 G HN 0.506 nan 8.290 nan 0.000 0.537 175 L N -0.374 120.734 121.223 -0.192 0.000 2.375 175 L HA 0.759 5.101 4.340 0.003 0.000 0.268 175 L C 0.577 177.310 176.870 -0.229 0.000 1.058 175 L CA -1.267 53.487 54.840 -0.144 0.000 0.803 175 L CB 0.538 42.556 42.059 -0.067 0.000 1.212 175 L HN 0.093 nan 8.230 nan 0.000 0.451 176 Y N -0.243 119.900 120.300 -0.261 0.000 2.374 176 Y HA 0.633 5.185 4.550 0.003 0.000 0.322 176 Y C 0.494 176.106 175.900 -0.481 0.000 1.275 176 Y CA -0.413 57.387 58.100 -0.501 0.000 1.307 176 Y CB 1.729 39.604 38.460 -0.975 0.000 1.282 176 Y HN 0.514 nan 8.280 nan 0.000 0.509 177 S N 1.674 117.387 115.700 0.020 0.000 2.563 177 S HA 0.697 5.169 4.470 0.003 0.000 0.279 177 S C -1.994 172.745 174.600 0.233 0.000 1.155 177 S CA -0.677 57.622 58.200 0.166 0.000 0.928 177 S CB 0.338 63.604 63.200 0.110 0.000 1.107 177 S HN 0.653 nan 8.310 nan 0.000 0.462 178 L N 1.652 123.045 121.223 0.284 0.000 2.409 178 L HA 1.002 5.344 4.340 0.003 0.000 0.255 178 L C -0.924 176.052 176.870 0.176 0.000 1.027 178 L CA -0.336 54.634 54.840 0.216 0.000 0.834 178 L CB 1.853 44.046 42.059 0.223 0.000 1.426 178 L HN 0.431 nan 8.230 nan 0.000 0.411 179 S N 0.433 116.256 115.700 0.205 0.000 2.542 179 S HA 0.790 5.262 4.470 0.003 0.000 0.293 179 S C -0.976 173.855 174.600 0.385 0.000 1.089 179 S CA -0.644 57.695 58.200 0.231 0.000 0.961 179 S CB 1.673 64.949 63.200 0.126 0.000 1.062 179 S HN 0.819 nan 8.310 nan 0.000 0.483 180 S N 1.887 117.804 115.700 0.362 0.000 2.561 180 S HA 0.745 5.217 4.470 0.003 0.000 0.303 180 S C -0.456 174.447 174.600 0.504 0.000 1.110 180 S CA -0.591 57.875 58.200 0.443 0.000 1.034 180 S CB 0.392 63.846 63.200 0.423 0.000 1.010 180 S HN 0.728 nan 8.310 nan 0.000 0.482 181 V N 2.443 122.581 119.914 0.373 0.000 3.181 181 V HA 1.030 5.152 4.120 0.003 0.000 0.314 181 V C -0.558 175.435 176.094 -0.168 0.000 1.173 181 V CA -0.705 61.690 62.300 0.158 0.000 1.052 181 V CB 1.533 33.496 31.823 0.234 0.000 1.123 181 V HN 0.879 nan 8.190 nan 0.000 0.454 182 V N 1.046 120.754 119.914 -0.344 0.000 2.903 182 V HA 0.634 4.756 4.120 0.003 0.000 0.289 182 V C -0.479 175.382 176.094 -0.389 0.000 1.355 182 V CA 0.535 62.537 62.300 -0.496 0.000 0.953 182 V CB 2.264 33.549 31.823 -0.897 0.000 1.102 182 V HN 1.548 nan 8.190 nan 0.000 0.435 183 T N 4.137 118.518 114.554 -0.288 0.000 2.767 183 T HA 0.820 5.171 4.350 0.003 0.000 0.284 183 T C -0.347 174.222 174.700 -0.218 0.000 0.973 183 T CA -0.207 61.768 62.100 -0.209 0.000 0.996 183 T CB 1.212 70.013 68.868 -0.113 0.000 0.927 183 T HN 1.689 nan 8.240 nan 0.000 0.456 184 V N -0.345 119.441 119.914 -0.213 0.000 3.078 184 V HA 0.758 4.880 4.120 0.003 0.000 0.311 184 V C -3.204 172.841 176.094 -0.082 0.000 1.138 184 V CA -3.364 58.841 62.300 -0.158 0.000 1.007 184 V CB 1.534 33.220 31.823 -0.229 0.000 1.045 184 V HN 0.568 nan 8.190 nan 0.000 0.432 185 P HA 0.208 nan 4.420 nan 0.000 0.264 185 P C 0.850 178.156 177.300 0.010 0.000 1.193 185 P CA 0.420 63.516 63.100 -0.006 0.000 0.763 185 P CB 0.828 32.533 31.700 0.008 0.000 0.810 186 S N 1.682 117.384 115.700 0.004 0.000 2.419 186 S HA -0.175 4.297 4.470 0.003 0.000 0.235 186 S C 1.952 176.569 174.600 0.030 0.000 1.019 186 S CA 1.685 59.894 58.200 0.014 0.000 0.982 186 S CB -0.704 62.500 63.200 0.007 0.000 0.789 186 S HN 0.692 nan 8.310 nan 0.000 0.490 187 S N 2.462 118.178 115.700 0.026 0.000 2.359 187 S HA -0.143 4.329 4.470 0.003 0.000 0.222 187 S C 1.402 176.027 174.600 0.042 0.000 1.038 187 S CA 1.334 59.550 58.200 0.028 0.000 1.051 187 S CB -0.814 62.399 63.200 0.021 0.000 0.944 187 S HN 0.556 nan 8.310 nan 0.000 0.433 188 S N 0.764 116.500 115.700 0.060 0.000 3.513 188 S HA 0.496 4.968 4.470 0.003 0.000 0.209 188 S C 0.374 175.067 174.600 0.156 0.000 1.446 188 S CA -0.601 57.647 58.200 0.080 0.000 1.150 188 S CB -0.047 63.200 63.200 0.079 0.000 1.266 188 S HN 0.503 nan 8.310 nan 0.000 0.502 189 L N 0.430 121.729 121.223 0.126 0.000 2.817 189 L HA 0.423 4.764 4.340 0.003 0.000 0.248 189 L C 1.575 178.519 176.870 0.123 0.000 1.133 189 L CA 0.295 55.237 54.840 0.171 0.000 0.935 189 L CB 0.468 42.587 42.059 0.099 0.000 1.266 189 L HN 0.698 nan 8.230 nan 0.000 0.535 190 G N -1.740 107.103 108.800 0.073 0.000 2.989 190 G HA2 -0.023 3.939 3.960 0.003 0.000 0.221 190 G HA3 -0.023 3.939 3.960 0.003 0.000 0.221 190 G C 1.082 175.993 174.900 0.019 0.000 1.050 190 G CA 0.826 45.953 45.100 0.046 0.000 0.913 190 G HN 0.271 nan 8.290 nan 0.000 0.587 191 T N -2.513 112.046 114.554 0.009 0.000 3.054 191 T HA 0.385 4.737 4.350 0.003 0.000 0.255 191 T C 0.434 175.100 174.700 -0.057 0.000 1.035 191 T CA -0.083 62.008 62.100 -0.015 0.000 0.941 191 T CB 0.726 69.590 68.868 -0.007 0.000 1.026 191 T HN 0.159 nan 8.240 nan 0.000 0.533 192 Q N 2.363 122.104 119.800 -0.099 0.000 2.347 192 Q HA 0.500 4.842 4.340 0.003 0.000 0.271 192 Q C -1.064 174.716 176.000 -0.367 0.000 1.064 192 Q CA -0.445 55.199 55.803 -0.266 0.000 0.800 192 Q CB 2.005 30.510 28.738 -0.389 0.000 1.304 192 Q HN 0.343 nan 8.270 nan 0.000 0.438 193 T N 1.163 115.516 114.554 -0.335 0.000 2.767 193 T HA 0.580 4.932 4.350 0.003 0.000 0.288 193 T C -0.727 173.795 174.700 -0.297 0.000 0.963 193 T CA -0.337 61.639 62.100 -0.208 0.000 1.019 193 T CB 0.332 69.156 68.868 -0.074 0.000 0.923 193 T HN 0.396 nan 8.240 nan 0.000 0.468 194 Y N 2.145 122.519 120.300 0.124 0.000 2.335 194 Y HA 0.681 5.233 4.550 0.003 0.000 0.338 194 Y C 0.100 176.170 175.900 0.283 0.000 0.977 194 Y CA -1.504 56.730 58.100 0.222 0.000 1.114 194 Y CB 1.391 39.975 38.460 0.206 0.000 1.182 194 Y HN 0.606 nan 8.280 nan 0.000 0.463 195 I N 3.521 124.355 120.570 0.440 0.000 2.607 195 I HA 0.360 4.532 4.170 0.003 0.000 0.290 195 I C -0.889 175.159 176.117 -0.114 0.000 1.129 195 I CA -0.908 60.487 61.300 0.158 0.000 1.042 195 I CB 1.711 39.748 38.000 0.062 0.000 1.242 195 I HN 0.672 nan 8.210 nan 0.000 0.421 196 c N 2.498 120.745 118.600 -0.588 0.000 2.365 196 c HA 0.549 5.121 4.570 0.003 0.000 0.351 196 c C -0.009 173.784 174.090 -0.495 0.000 1.240 196 c CA -0.716 54.982 56.329 -1.052 0.000 2.062 196 c CB -0.010 41.570 42.510 -1.550 0.000 2.387 196 c HN 0.843 nan 8.230 nan 0.000 0.537 197 N N 1.994 120.449 118.700 -0.410 0.000 2.817 197 N HA 0.405 5.146 4.740 0.003 0.000 0.234 197 N C -0.768 174.615 175.510 -0.213 0.000 1.066 197 N CA -0.465 52.447 53.050 -0.229 0.000 0.926 197 N CB 1.135 39.535 38.487 -0.146 0.000 1.176 197 N HN 0.613 nan 8.380 nan 0.000 0.506 198 V N 1.870 121.659 119.914 -0.208 0.000 2.555 198 V HA 0.152 4.274 4.120 0.003 0.000 0.286 198 V C 0.246 176.263 176.094 -0.129 0.000 1.044 198 V CA -0.304 61.886 62.300 -0.184 0.000 1.026 198 V CB 0.677 32.387 31.823 -0.190 0.000 0.981 198 V HN 0.614 nan 8.190 nan 0.000 0.480 199 N N 2.116 120.746 118.700 -0.117 0.000 2.249 199 N HA 0.415 5.157 4.740 0.003 0.000 0.296 199 N C -1.004 174.493 175.510 -0.022 0.000 1.051 199 N CA -0.624 52.388 53.050 -0.062 0.000 0.815 199 N CB 1.460 39.913 38.487 -0.055 0.000 1.487 199 N HN 0.840 nan 8.380 nan 0.000 0.475 200 H N 2.971 121.968 119.070 -0.120 0.000 2.852 200 H HA 0.212 4.770 4.556 0.003 0.000 0.274 200 H C 0.072 175.366 175.328 -0.058 0.000 1.321 200 H CA -0.333 55.643 56.048 -0.119 0.000 1.582 200 H CB 0.727 30.409 29.762 -0.134 0.000 1.699 200 H HN 0.550 nan 8.280 nan 0.000 0.546 201 K N 2.514 122.876 120.400 -0.064 0.000 2.063 201 K HA -0.097 4.225 4.320 0.003 0.000 0.208 201 K C -1.008 175.452 176.600 -0.233 0.000 1.048 201 K CA 1.556 57.770 56.287 -0.120 0.000 0.928 201 K CB -0.545 31.923 32.500 -0.053 0.000 0.713 201 K HN 0.451 nan 8.250 nan 0.000 0.442 202 P HA -0.201 nan 4.420 nan 0.000 0.216 202 P C 1.122 178.226 177.300 -0.327 0.000 1.154 202 P CA 1.829 64.748 63.100 -0.301 0.000 0.865 202 P CB 0.047 31.616 31.700 -0.218 0.000 0.789 203 S N -2.840 112.510 115.700 -0.584 0.000 2.568 203 S HA 0.099 4.571 4.470 0.003 0.000 0.232 203 S C 0.754 175.260 174.600 -0.157 0.000 0.975 203 S CA -0.248 57.800 58.200 -0.254 0.000 0.949 203 S CB -1.288 61.839 63.200 -0.122 0.000 0.829 203 S HN 0.205 nan 8.310 nan 0.000 0.479 204 N N 0.655 119.248 118.700 -0.179 0.000 2.721 204 N HA -0.149 4.593 4.740 0.003 0.000 0.249 204 N C -1.155 174.323 175.510 -0.053 0.000 1.072 204 N CA 0.845 53.840 53.050 -0.092 0.000 0.710 204 N CB -1.196 37.257 38.487 -0.057 0.000 0.993 204 N HN 0.490 nan 8.380 nan 0.000 0.547 205 T N 1.284 115.814 114.554 -0.040 0.000 2.837 205 T HA 0.354 4.706 4.350 0.003 0.000 0.285 205 T C 0.188 174.888 174.700 -0.001 0.000 0.984 205 T CA -0.157 61.948 62.100 0.008 0.000 1.049 205 T CB 1.910 70.822 68.868 0.073 0.000 0.947 205 T HN 0.203 nan 8.240 nan 0.000 0.472 206 K N 2.991 123.381 120.400 -0.016 0.000 2.756 206 K HA 0.498 4.820 4.320 0.003 0.000 0.218 206 K C -1.392 175.183 176.600 -0.041 0.000 1.057 206 K CA -0.317 55.951 56.287 -0.032 0.000 1.056 206 K CB 0.677 33.159 32.500 -0.029 0.000 1.235 206 K HN 0.368 nan 8.250 nan 0.000 0.547 207 V N 1.835 121.714 119.914 -0.059 0.000 2.732 207 V HA 0.437 4.559 4.120 0.003 0.000 0.310 207 V C -0.484 175.558 176.094 -0.088 0.000 1.053 207 V CA -0.718 61.542 62.300 -0.066 0.000 0.957 207 V CB 1.888 33.666 31.823 -0.075 0.000 1.018 207 V HN 0.599 nan 8.190 nan 0.000 0.452 208 D N 2.713 123.069 120.400 -0.074 0.000 2.440 208 D HA 0.310 4.952 4.640 0.003 0.000 0.252 208 D C -0.581 175.679 176.300 -0.066 0.000 1.180 208 D CA -0.550 53.399 54.000 -0.086 0.000 0.894 208 D CB 1.995 42.759 40.800 -0.059 0.000 1.111 208 D HN 0.392 nan 8.370 nan 0.000 0.544 209 K N 1.675 122.020 120.400 -0.091 0.000 2.183 209 K HA 0.265 4.587 4.320 0.003 0.000 0.274 209 K C -0.497 176.097 176.600 -0.010 0.000 1.009 209 K CA -0.612 55.651 56.287 -0.040 0.000 0.888 209 K CB 1.136 33.613 32.500 -0.038 0.000 1.078 209 K HN 0.019 nan 8.250 nan 0.000 0.459 210 K N 3.690 124.115 120.400 0.042 0.000 2.253 210 K HA 0.312 4.634 4.320 0.003 0.000 0.277 210 K C -1.227 175.454 176.600 0.135 0.000 1.053 210 K CA -0.722 55.618 56.287 0.089 0.000 0.892 210 K CB 0.826 33.368 32.500 0.070 0.000 1.102 210 K HN 0.395 nan 8.250 nan 0.000 0.469 211 V N 5.509 125.552 119.914 0.215 0.000 2.394 211 V HA 0.339 4.461 4.120 0.003 0.000 0.282 211 V C -0.376 175.854 176.094 0.227 0.000 1.031 211 V CA -0.451 61.989 62.300 0.234 0.000 0.881 211 V CB 0.983 33.001 31.823 0.325 0.000 0.982 211 V HN 0.946 nan 8.190 nan 0.000 0.451 212 E N 4.619 124.916 120.200 0.162 0.000 2.392 212 E HA 0.583 4.934 4.350 0.003 0.000 0.279 212 E C -3.158 173.503 176.600 0.101 0.000 0.964 212 E CA -2.353 54.131 56.400 0.140 0.000 0.777 212 E CB 1.853 31.620 29.700 0.112 0.000 1.249 212 E HN 0.350 nan 8.360 nan 0.000 0.449 213 P HA -0.059 nan 4.420 nan 0.000 0.264 213 P C -0.850 176.481 177.300 0.051 0.000 1.179 213 P CA -0.107 63.030 63.100 0.061 0.000 0.763 213 P CB 0.369 32.101 31.700 0.054 0.000 0.806 214 K N 3.052 123.477 120.400 0.041 0.000 2.336 214 K HA 0.121 4.443 4.320 0.003 0.000 0.290 214 K C -0.469 176.147 176.600 0.028 0.000 1.067 214 K CA 0.323 56.630 56.287 0.034 0.000 0.962 214 K CB -0.854 31.661 32.500 0.026 0.000 1.008 214 K HN 0.322 nan 8.250 nan 0.000 0.467 215 S N 3.296 119.013 115.700 0.029 0.000 2.810 215 S HA -0.130 4.342 4.470 0.003 0.000 0.329 215 S C 0.433 175.044 174.600 0.019 0.000 1.231 215 S CA -0.120 58.094 58.200 0.024 0.000 1.042 215 S CB -0.076 63.138 63.200 0.023 0.000 0.756 215 S HN 0.812 nan 8.310 nan 0.000 0.504 216 C N 1.574 120.884 119.300 0.017 0.000 3.330 216 C HA 0.529 4.991 4.460 0.003 0.000 0.411 216 C C 0.710 175.707 174.990 0.012 0.000 1.640 216 C CA 0.532 59.559 59.018 0.014 0.000 2.082 216 C CB -0.314 27.434 27.740 0.013 0.000 2.488 216 C HN 1.015 nan 8.230 nan 0.000 0.520 217 D N 0.000 120.408 120.400 0.013 0.000 6.856 217 D HA 0.000 4.642 4.640 0.003 0.000 0.175 217 D CA 0.000 nan 54.000 nan 0.000 0.868 217 D CB 0.000 nan 40.800 nan 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683