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 1tzh_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFDIY DDDIHWVRQA PGKGLEWVAY DATA SEQUENCE IPSYGYTDYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcSRSSDASM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP 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 0.000 176.626 176.600 0.044 0.000 1.382 1 E CA 0.000 56.432 56.400 0.054 0.000 0.976 1 E CB 0.000 29.743 29.700 0.072 0.000 0.812 2 V N 1.269 121.192 119.914 0.015 0.000 2.715 2 V HA 0.207 4.329 4.120 0.004 0.000 0.299 2 V C -0.122 176.013 176.094 0.069 0.000 1.054 2 V CA 0.430 62.710 62.300 -0.033 0.000 1.077 2 V CB 0.974 32.509 31.823 -0.481 0.000 0.972 2 V HN 0.569 nan 8.190 nan 0.000 0.484 3 Q N 3.598 123.467 119.800 0.115 0.000 2.309 3 Q HA 0.686 5.028 4.340 0.004 0.000 0.273 3 Q C -1.893 174.186 176.000 0.132 0.000 1.040 3 Q CA -0.615 55.257 55.803 0.116 0.000 0.834 3 Q CB 2.094 30.877 28.738 0.076 0.000 1.345 3 Q HN 0.715 nan 8.270 nan 0.000 0.414 4 L N 3.405 124.701 121.223 0.123 0.000 2.446 4 L HA 0.588 4.930 4.340 0.004 0.000 0.268 4 L C -1.199 175.713 176.870 0.069 0.000 0.975 4 L CA -0.889 54.003 54.840 0.087 0.000 0.848 4 L CB 2.060 44.175 42.059 0.092 0.000 1.225 4 L HN 0.351 nan 8.230 nan 0.000 0.410 5 V N 2.249 122.186 119.914 0.038 0.000 2.326 5 V HA 0.285 4.408 4.120 0.004 0.000 0.281 5 V C -0.068 176.058 176.094 0.053 0.000 1.015 5 V CA -0.753 61.577 62.300 0.050 0.000 0.823 5 V CB 1.354 33.199 31.823 0.038 0.000 1.009 5 V HN 0.652 nan 8.190 nan 0.000 0.436 6 E N 2.885 123.138 120.200 0.090 0.000 2.390 6 E HA 0.589 4.941 4.350 0.004 0.000 0.261 6 E C 0.210 176.880 176.600 0.116 0.000 1.076 6 E CA 0.007 56.500 56.400 0.155 0.000 0.905 6 E CB 0.909 30.748 29.700 0.233 0.000 0.984 6 E HN 0.865 nan 8.360 nan 0.000 0.427 7 S N -0.384 115.390 115.700 0.123 0.000 2.588 7 S HA 0.711 5.183 4.470 0.004 0.000 0.269 7 S C 0.484 175.121 174.600 0.061 0.000 1.157 7 S CA -0.561 57.684 58.200 0.075 0.000 0.824 7 S CB 1.569 64.801 63.200 0.053 0.000 1.126 7 S HN 1.009 nan 8.310 nan 0.000 0.464 8 G N -0.444 108.372 108.800 0.027 0.000 2.184 8 G HA2 0.085 4.047 3.960 0.004 0.000 0.206 8 G HA3 0.085 4.047 3.960 0.004 0.000 0.206 8 G C 0.677 175.555 174.900 -0.036 0.000 0.995 8 G CA 0.132 45.230 45.100 -0.003 0.000 0.651 8 G HN 1.534 nan 8.290 nan 0.000 0.511 9 G N -0.588 108.200 108.800 -0.020 0.000 2.712 9 G HA2 0.694 4.656 3.960 0.004 0.000 0.258 9 G HA3 0.694 4.656 3.960 0.004 0.000 0.258 9 G C 0.947 175.830 174.900 -0.029 0.000 1.241 9 G CA 1.454 46.536 45.100 -0.031 0.000 0.923 9 G HN 1.885 nan 8.290 nan 0.000 0.548 10 G N -1.498 107.288 108.800 -0.023 0.000 2.233 10 G HA2 0.306 4.268 3.960 0.004 0.000 0.162 10 G HA3 0.306 4.268 3.960 0.004 0.000 0.162 10 G C -1.479 173.423 174.900 0.003 0.000 1.327 10 G CA -0.145 44.946 45.100 -0.015 0.000 1.187 10 G HN 1.191 nan 8.290 nan 0.000 0.479 11 L N 0.842 122.079 121.223 0.024 0.000 2.322 11 L HA 0.867 5.210 4.340 0.004 0.000 0.279 11 L C -0.018 176.887 176.870 0.059 0.000 1.036 11 L CA -1.056 53.830 54.840 0.077 0.000 0.807 11 L CB 1.427 43.560 42.059 0.122 0.000 1.226 11 L HN 0.939 nan 8.230 nan 0.000 0.433 12 V N 3.347 123.310 119.914 0.081 0.000 2.851 12 V HA 0.423 4.546 4.120 0.004 0.000 0.307 12 V C -0.497 175.637 176.094 0.067 0.000 1.129 12 V CA -1.100 61.229 62.300 0.047 0.000 0.932 12 V CB 1.765 33.595 31.823 0.011 0.000 1.024 12 V HN 0.672 nan 8.190 nan 0.000 0.426 13 Q N 2.504 122.329 119.800 0.042 0.000 2.394 13 Q HA 0.306 4.648 4.340 0.004 0.000 0.248 13 Q C -2.457 173.562 176.000 0.032 0.000 0.992 13 Q CA -1.591 54.232 55.803 0.033 0.000 0.888 13 Q CB 0.770 29.517 28.738 0.015 0.000 1.257 13 Q HN 0.428 nan 8.270 nan 0.000 0.462 14 P HA -0.019 nan 4.420 nan 0.000 0.265 14 P C 0.633 177.945 177.300 0.020 0.000 1.193 14 P CA 1.073 64.192 63.100 0.031 0.000 0.765 14 P CB 0.370 32.085 31.700 0.025 0.000 0.823 15 G N 1.612 110.426 108.800 0.023 0.000 2.268 15 G HA2 -0.177 3.785 3.960 0.004 0.000 0.240 15 G HA3 -0.177 3.785 3.960 0.004 0.000 0.240 15 G C 0.666 175.570 174.900 0.006 0.000 1.010 15 G CA -0.082 45.026 45.100 0.014 0.000 0.618 15 G HN 0.891 nan 8.290 nan 0.000 0.516 16 G N -0.090 108.712 108.800 0.004 0.000 2.616 16 G HA2 0.571 4.534 3.960 0.004 0.000 0.268 16 G HA3 0.571 4.534 3.960 0.004 0.000 0.268 16 G C 0.112 174.993 174.900 -0.031 0.000 1.213 16 G CA 0.869 45.962 45.100 -0.012 0.000 0.926 16 G HN 0.963 nan 8.290 nan 0.000 0.523 17 S N -1.383 114.285 115.700 -0.053 0.000 2.607 17 S HA 0.752 5.225 4.470 0.004 0.000 0.303 17 S C -0.869 173.661 174.600 -0.117 0.000 1.086 17 S CA -0.456 57.689 58.200 -0.092 0.000 0.995 17 S CB 1.785 64.935 63.200 -0.084 0.000 1.084 17 S HN 0.738 nan 8.310 nan 0.000 0.507 18 L N 1.383 122.499 121.223 -0.179 0.000 2.666 18 L HA 0.478 4.821 4.340 0.004 0.000 0.259 18 L C -1.334 175.377 176.870 -0.265 0.000 0.919 18 L CA -0.264 54.459 54.840 -0.194 0.000 0.927 18 L CB 1.531 43.470 42.059 -0.200 0.000 1.423 18 L HN 0.681 nan 8.230 nan 0.000 0.426 19 R N 4.169 124.547 120.500 -0.204 0.000 2.343 19 R HA 0.650 4.993 4.340 0.004 0.000 0.320 19 R C -1.544 174.663 176.300 -0.156 0.000 0.956 19 R CA -0.745 55.238 56.100 -0.194 0.000 0.836 19 R CB 1.195 31.422 30.300 -0.122 0.000 1.151 19 R HN 0.568 nan 8.270 nan 0.000 0.450 20 L N 1.832 122.903 121.223 -0.255 0.000 2.379 20 L HA 0.416 4.758 4.340 0.004 0.000 0.269 20 L C 0.026 176.935 176.870 0.066 0.000 1.084 20 L CA 0.186 54.904 54.840 -0.203 0.000 0.802 20 L CB 1.853 43.546 42.059 -0.610 0.000 1.175 20 L HN 0.578 nan 8.230 nan 0.000 0.448 21 S N 0.248 116.050 115.700 0.169 0.000 2.536 21 S HA 0.524 4.996 4.470 0.004 0.000 0.298 21 S C -1.190 173.517 174.600 0.180 0.000 1.083 21 S CA -0.517 57.740 58.200 0.096 0.000 0.995 21 S CB 1.638 64.883 63.200 0.074 0.000 1.058 21 S HN 0.677 nan 8.310 nan 0.000 0.488 22 c N 3.807 122.403 118.600 -0.006 0.000 2.534 22 c HA 0.740 5.312 4.570 0.004 0.000 0.309 22 c C 0.278 174.289 174.090 -0.132 0.000 1.072 22 c CA -0.613 55.687 56.329 -0.049 0.000 1.441 22 c CB -1.400 41.003 42.510 -0.178 0.000 1.906 22 c HN 0.929 nan 8.230 nan 0.000 0.429 23 A N 4.742 127.511 122.820 -0.085 0.000 2.437 23 A HA 0.634 4.956 4.320 0.004 0.000 0.303 23 A C 0.645 178.178 177.584 -0.085 0.000 1.324 23 A CA 0.293 52.276 52.037 -0.090 0.000 0.983 23 A CB -0.044 18.927 19.000 -0.050 0.000 1.142 23 A HN 1.503 nan 8.150 nan 0.000 0.541 24 A N 3.087 125.820 122.820 -0.145 0.000 2.327 24 A HA 0.726 5.048 4.320 0.004 0.000 0.283 24 A C 0.563 178.014 177.584 -0.221 0.000 1.127 24 A CA 0.255 52.173 52.037 -0.198 0.000 0.810 24 A CB 0.288 19.029 19.000 -0.432 0.000 1.066 24 A HN 1.850 nan 8.150 nan 0.000 0.492 25 S N 0.135 115.746 115.700 -0.148 0.000 2.579 25 S HA 0.740 5.212 4.470 0.004 0.000 0.272 25 S C 0.448 175.041 174.600 -0.012 0.000 1.141 25 S CA 0.120 58.253 58.200 -0.112 0.000 0.843 25 S CB 1.267 64.439 63.200 -0.047 0.000 1.122 25 S HN 2.584 nan 8.310 nan 0.000 0.468 26 G N 0.206 109.004 108.800 -0.003 0.000 2.217 26 G HA2 -0.096 3.867 3.960 0.004 0.000 0.246 26 G HA3 -0.096 3.867 3.960 0.004 0.000 0.246 26 G C -0.174 174.827 174.900 0.169 0.000 0.990 26 G CA 0.624 45.769 45.100 0.074 0.000 0.627 26 G HN 2.051 nan 8.290 nan 0.000 0.522 27 F N -1.215 118.687 119.950 -0.081 0.000 2.713 27 F HA 0.732 5.261 4.527 0.003 0.000 0.311 27 F C -1.405 174.373 175.800 -0.037 0.000 1.141 27 F CA -1.897 56.062 58.000 -0.069 0.000 0.939 27 F CB 0.930 39.862 39.000 -0.113 0.000 1.325 27 F HN -0.069 nan 8.300 nan 0.000 0.453 28 D N 2.674 123.056 120.400 -0.031 0.000 2.380 28 D HA 0.250 4.892 4.640 0.004 0.000 0.230 28 D C 1.373 177.651 176.300 -0.036 0.000 1.154 28 D CA -0.318 53.632 54.000 -0.083 0.000 0.859 28 D CB 0.892 41.724 40.800 0.052 0.000 1.045 28 D HN 0.728 nan 8.370 nan 0.000 0.495 29 I N 2.212 122.644 120.570 -0.230 0.000 2.567 29 I HA -0.194 3.978 4.170 0.004 0.000 0.257 29 I C 1.752 177.921 176.117 0.088 0.000 1.184 29 I CA 0.622 61.895 61.300 -0.044 0.000 1.451 29 I CB -0.419 37.507 38.000 -0.123 0.000 1.089 29 I HN 0.285 nan 8.210 nan 0.000 0.441 30 Y N 4.045 124.333 120.300 -0.021 0.000 2.053 30 Y HA -0.332 4.220 4.550 0.003 0.000 0.277 30 Y C 1.423 177.344 175.900 0.035 0.000 1.159 30 Y CA 2.219 60.319 58.100 -0.000 0.000 1.125 30 Y CB -0.595 37.855 38.460 -0.018 0.000 0.969 30 Y HN 0.565 nan 8.280 nan 0.000 0.492 31 D N -0.551 119.822 120.400 -0.045 0.000 2.722 31 D HA 0.188 4.831 4.640 0.004 0.000 0.239 31 D C -0.683 175.649 176.300 0.053 0.000 1.249 31 D CA -0.122 53.812 54.000 -0.110 0.000 0.830 31 D CB -0.075 40.712 40.800 -0.022 0.000 1.025 31 D HN 0.299 nan 8.370 nan 0.000 0.486 32 D N -0.783 119.672 120.400 0.091 0.000 2.654 32 D HA 0.356 4.998 4.640 0.004 0.000 0.255 32 D C -1.140 175.249 176.300 0.148 0.000 1.101 32 D CA -0.750 53.348 54.000 0.164 0.000 1.116 32 D CB 1.274 42.266 40.800 0.320 0.000 1.348 32 D HN -0.202 nan 8.370 nan 0.000 0.609 33 D N 0.879 121.385 120.400 0.177 0.000 2.454 33 D HA 0.343 4.986 4.640 0.004 0.000 0.247 33 D C -0.806 175.609 176.300 0.192 0.000 1.129 33 D CA -0.243 53.907 54.000 0.250 0.000 0.877 33 D CB 1.062 42.050 40.800 0.313 0.000 1.082 33 D HN 0.158 nan 8.370 nan 0.000 0.537 34 I N 2.341 122.955 120.570 0.073 0.000 2.460 34 I HA 0.278 4.450 4.170 0.004 0.000 0.298 34 I C 0.276 176.337 176.117 -0.093 0.000 0.989 34 I CA -0.369 60.937 61.300 0.010 0.000 1.173 34 I CB 1.390 39.378 38.000 -0.021 0.000 1.338 34 I HN 0.234 nan 8.210 nan 0.000 0.456 35 H N 2.896 121.945 119.070 -0.035 0.000 2.928 35 H HA 0.362 4.920 4.556 0.004 0.000 0.371 35 H C -1.650 173.554 175.328 -0.207 0.000 1.186 35 H CA -0.654 55.421 56.048 0.046 0.000 1.134 35 H CB 1.858 31.686 29.762 0.111 0.000 1.824 35 H HN 0.503 nan 8.280 nan 0.000 0.554 36 W N 1.089 122.481 121.300 0.152 0.000 2.656 36 W HA 0.523 5.185 4.660 0.003 0.000 0.327 36 W C -0.830 175.750 176.519 0.100 0.000 1.041 36 W CA -0.487 56.935 57.345 0.129 0.000 1.229 36 W CB 1.810 31.356 29.460 0.143 0.000 1.397 36 W HN 0.123 nan 8.180 nan 0.000 0.479 37 V N 4.133 124.298 119.914 0.418 0.000 2.789 37 V HA 0.624 4.746 4.120 0.004 0.000 0.311 37 V C -0.188 176.149 176.094 0.405 0.000 1.073 37 V CA -1.213 61.306 62.300 0.366 0.000 0.921 37 V CB 1.891 33.954 31.823 0.400 0.000 1.009 37 V HN 0.629 nan 8.190 nan 0.000 0.426 38 R N 2.971 123.596 120.500 0.209 0.000 2.930 38 R HA 0.866 5.208 4.340 0.004 0.000 0.257 38 R C -1.168 175.185 176.300 0.089 0.000 1.107 38 R CA -0.986 55.117 56.100 0.005 0.000 0.999 38 R CB 2.234 32.173 30.300 -0.601 0.000 1.209 38 R HN 0.594 nan 8.270 nan 0.000 0.486 39 Q N 0.925 120.742 119.800 0.028 0.000 2.567 39 Q HA 0.384 4.727 4.340 0.004 0.000 0.233 39 Q C -1.579 174.446 176.000 0.042 0.000 0.833 39 Q CA -0.385 55.472 55.803 0.089 0.000 0.844 39 Q CB 2.020 30.882 28.738 0.206 0.000 1.423 39 Q HN 0.862 nan 8.270 nan 0.000 0.442 40 A N 4.476 127.317 122.820 0.036 0.000 2.483 40 A HA 0.431 4.753 4.320 0.004 0.000 0.238 40 A C -2.263 175.361 177.584 0.067 0.000 1.070 40 A CA -0.786 51.283 52.037 0.053 0.000 0.770 40 A CB -0.202 18.833 19.000 0.058 0.000 1.008 40 A HN 0.547 nan 8.150 nan 0.000 0.497 41 P HA 0.169 nan 4.420 nan 0.000 0.261 41 P C 0.937 178.282 177.300 0.074 0.000 1.183 41 P CA 2.050 65.199 63.100 0.080 0.000 0.761 41 P CB 0.358 32.120 31.700 0.103 0.000 0.785 42 G N 1.900 110.740 108.800 0.067 0.000 2.258 42 G HA2 -0.284 3.678 3.960 0.004 0.000 0.274 42 G HA3 -0.284 3.678 3.960 0.004 0.000 0.274 42 G C 0.124 175.054 174.900 0.051 0.000 1.021 42 G CA 0.268 45.403 45.100 0.057 0.000 0.798 42 G HN 0.537 nan 8.290 nan 0.000 0.507 43 K N -1.164 119.268 120.400 0.053 0.000 2.263 43 K HA 0.671 4.994 4.320 0.004 0.000 0.249 43 K C 0.762 177.391 176.600 0.049 0.000 1.076 43 K CA -0.486 55.830 56.287 0.049 0.000 0.884 43 K CB 1.428 33.959 32.500 0.052 0.000 1.394 43 K HN 0.237 nan 8.250 nan 0.000 0.476 44 G N 0.411 109.239 108.800 0.047 0.000 2.502 44 G HA2 0.428 4.391 3.960 0.004 0.000 0.305 44 G HA3 0.428 4.391 3.960 0.004 0.000 0.305 44 G C -0.441 174.499 174.900 0.067 0.000 1.190 44 G CA -0.772 44.356 45.100 0.046 0.000 0.933 44 G HN 0.332 nan 8.290 nan 0.000 0.503 45 L N 0.199 121.463 121.223 0.068 0.000 2.410 45 L HA 0.257 4.600 4.340 0.004 0.000 0.273 45 L C 0.552 177.505 176.870 0.139 0.000 1.152 45 L CA 0.174 55.081 54.840 0.111 0.000 0.855 45 L CB 0.871 42.990 42.059 0.100 0.000 1.129 45 L HN 0.549 nan 8.230 nan 0.000 0.463 46 E N 3.329 123.628 120.200 0.165 0.000 2.182 46 E HA 0.106 4.459 4.350 0.004 0.000 0.258 46 E C -1.269 175.480 176.600 0.248 0.000 0.879 46 E CA -0.851 55.658 56.400 0.180 0.000 0.754 46 E CB 0.971 30.740 29.700 0.115 0.000 1.162 46 E HN 0.472 nan 8.360 nan 0.000 0.419 47 W N 6.057 127.431 121.300 0.124 0.000 2.264 47 W HA 0.124 4.786 4.660 0.003 0.000 0.331 47 W C 0.394 177.024 176.519 0.184 0.000 1.364 47 W CA 0.249 57.683 57.345 0.149 0.000 1.253 47 W CB 1.097 30.617 29.460 0.100 0.000 1.215 47 W HN 0.387 nan 8.180 nan 0.000 0.561 48 V N 4.262 123.827 119.914 -0.581 0.000 3.219 48 V HA 0.669 4.791 4.120 0.004 0.000 0.240 48 V C 0.337 175.939 176.094 -0.820 0.000 1.222 48 V CA 0.811 62.821 62.300 -0.484 0.000 1.181 48 V CB -0.225 31.618 31.823 0.034 0.000 0.941 48 V HN 1.003 nan 8.190 nan 0.000 0.471 49 A N -0.630 121.652 122.820 -0.898 0.000 2.586 49 A HA 0.769 5.091 4.320 0.004 0.000 0.290 49 A C -2.070 175.496 177.584 -0.030 0.000 1.086 49 A CA -0.148 51.568 52.037 -0.535 0.000 0.665 49 A CB 1.268 20.151 19.000 -0.194 0.000 1.279 49 A HN 1.252 nan 8.150 nan 0.000 0.423 50 Y N 0.141 120.347 120.300 -0.157 0.000 2.436 50 Y HA 0.703 5.255 4.550 0.003 0.000 0.327 50 Y C -1.142 174.653 175.900 -0.175 0.000 1.138 50 Y CA -0.779 57.253 58.100 -0.114 0.000 1.042 50 Y CB 1.038 39.580 38.460 0.137 0.000 1.302 50 Y HN 1.030 nan 8.280 nan 0.000 0.439 51 I N 6.202 126.442 120.570 -0.550 0.000 3.814 51 I HA 0.701 4.873 4.170 0.004 0.000 0.268 51 I C -2.555 173.139 176.117 -0.704 0.000 1.133 51 I CA -2.501 58.452 61.300 -0.579 0.000 1.236 51 I CB 2.975 40.849 38.000 -0.210 0.000 1.379 51 I HN 0.511 nan 8.210 nan 0.000 0.463 52 P HA 0.118 nan 4.420 nan 0.000 0.514 52 P C 0.872 178.085 177.300 -0.146 0.000 0.941 52 P CA 0.824 63.889 63.100 -0.058 0.000 2.355 52 P CB 0.448 32.145 31.700 -0.005 0.000 1.152 53 S N -1.078 114.342 115.700 -0.466 0.000 2.419 53 S HA -0.166 4.306 4.470 0.004 0.000 0.233 53 S C 1.432 175.804 174.600 -0.381 0.000 1.016 53 S CA 1.336 59.080 58.200 -0.760 0.000 0.974 53 S CB -1.556 60.939 63.200 -1.174 0.000 0.786 53 S HN 0.080 nan 8.310 nan 0.000 0.492 54 Y N 1.757 121.977 120.300 -0.133 0.000 2.482 54 Y HA 0.393 4.946 4.550 0.003 0.000 0.270 54 Y C 1.933 177.852 175.900 0.032 0.000 1.152 54 Y CA -0.238 57.844 58.100 -0.030 0.000 1.292 54 Y CB -0.402 38.049 38.460 -0.015 0.000 1.070 54 Y HN 0.390 nan 8.280 nan 0.000 0.528 55 G N 0.418 109.297 108.800 0.131 0.000 2.283 55 G HA2 -0.371 3.591 3.960 0.004 0.000 0.280 55 G HA3 -0.371 3.591 3.960 0.004 0.000 0.280 55 G C -0.398 174.582 174.900 0.133 0.000 1.029 55 G CA 0.346 45.509 45.100 0.105 0.000 0.840 55 G HN 0.472 nan 8.290 nan 0.000 0.505 56 Y N 1.286 121.586 120.300 -0.000 0.000 2.352 56 Y HA 0.647 5.199 4.550 0.004 0.000 0.339 56 Y C 0.475 176.285 175.900 -0.150 0.000 0.992 56 Y CA -0.119 57.961 58.100 -0.034 0.000 1.100 56 Y CB 1.814 40.257 38.460 -0.027 0.000 1.192 56 Y HN 0.504 nan 8.280 nan 0.000 0.458 57 T N 2.071 116.121 114.554 -0.840 0.000 2.906 57 T HA 0.638 4.990 4.350 0.004 0.000 0.295 57 T C -1.606 172.637 174.700 -0.761 0.000 1.075 57 T CA -0.755 60.931 62.100 -0.690 0.000 1.005 57 T CB 2.212 70.867 68.868 -0.355 0.000 1.136 57 T HN 0.587 nan 8.240 nan 0.000 0.498 58 D N -0.620 119.501 120.400 -0.465 0.000 2.736 58 D HA 0.579 5.221 4.640 0.004 0.000 0.223 58 D C -1.934 174.250 176.300 -0.193 0.000 1.231 58 D CA -0.340 53.625 54.000 -0.060 0.000 0.818 58 D CB 1.607 42.610 40.800 0.339 0.000 1.587 58 D HN 0.621 nan 8.370 nan 0.000 0.463 59 Y N 0.125 120.530 120.300 0.176 0.000 2.581 59 Y HA 0.701 5.253 4.550 0.004 0.000 0.345 59 Y C 0.483 176.416 175.900 0.056 0.000 1.036 59 Y CA -1.257 56.825 58.100 -0.029 0.000 1.042 59 Y CB 1.711 40.143 38.460 -0.046 0.000 1.289 59 Y HN 0.448 nan 8.280 nan 0.000 0.471 60 A N 0.821 123.634 122.820 -0.012 0.000 2.425 60 A HA 0.117 4.439 4.320 0.004 0.000 0.242 60 A C 0.813 178.464 177.584 0.111 0.000 1.077 60 A CA -0.007 52.126 52.037 0.159 0.000 0.781 60 A CB 0.060 19.083 19.000 0.038 0.000 1.020 60 A HN 0.912 nan 8.150 nan 0.000 0.494 61 D N 0.905 121.377 120.400 0.120 0.000 2.178 61 D HA -0.130 4.512 4.640 0.004 0.000 0.202 61 D C 2.132 178.423 176.300 -0.015 0.000 0.974 61 D CA 1.757 55.789 54.000 0.053 0.000 0.841 61 D CB -0.085 40.754 40.800 0.065 0.000 0.953 61 D HN 0.711 nan 8.370 nan 0.000 0.478 62 S N 0.414 116.101 115.700 -0.022 0.000 2.500 62 S HA -0.100 4.372 4.470 0.004 0.000 0.239 62 S C 1.789 176.269 174.600 -0.200 0.000 0.989 62 S CA 1.042 59.197 58.200 -0.076 0.000 0.951 62 S CB -0.128 63.044 63.200 -0.046 0.000 0.759 62 S HN 0.244 nan 8.310 nan 0.000 0.523 63 V N -2.291 117.466 119.914 -0.260 0.000 3.392 63 V HA 0.373 4.495 4.120 0.004 0.000 0.294 63 V C 0.210 176.094 176.094 -0.351 0.000 1.561 63 V CA -0.506 61.493 62.300 -0.503 0.000 1.056 63 V CB -0.715 30.546 31.823 -0.937 0.000 0.882 63 V HN 0.487 nan 8.190 nan 0.000 0.440 64 K N 1.286 121.559 120.400 -0.212 0.000 2.414 64 K HA 0.531 4.853 4.320 0.004 0.000 0.272 64 K C 1.170 177.644 176.600 -0.210 0.000 0.993 64 K CA 0.705 56.844 56.287 -0.246 0.000 0.964 64 K CB 0.605 33.031 32.500 -0.123 0.000 0.925 64 K HN 0.990 nan 8.250 nan 0.000 0.487 65 G N 2.049 110.708 108.800 -0.236 0.000 2.253 65 G HA2 -0.311 3.651 3.960 0.004 0.000 0.251 65 G HA3 -0.311 3.651 3.960 0.004 0.000 0.251 65 G C 1.091 175.933 174.900 -0.096 0.000 0.998 65 G CA 0.446 45.461 45.100 -0.143 0.000 0.621 65 G HN 0.700 nan 8.290 nan 0.000 0.524 66 R N -1.394 119.057 120.500 -0.083 0.000 2.167 66 R HA 0.384 4.726 4.340 0.004 0.000 0.195 66 R C 0.247 176.710 176.300 0.272 0.000 1.027 66 R CA 0.351 56.496 56.100 0.076 0.000 1.114 66 R CB 0.262 30.606 30.300 0.072 0.000 1.075 66 R HN 0.251 nan 8.270 nan 0.000 0.538 67 F N 0.741 120.591 119.950 -0.166 0.000 2.458 67 F HA 0.401 4.930 4.527 0.004 0.000 0.330 67 F C 0.059 175.780 175.800 -0.133 0.000 1.082 67 F CA -1.025 56.906 58.000 -0.116 0.000 0.995 67 F CB 1.915 40.897 39.000 -0.030 0.000 1.170 67 F HN -0.279 nan 8.300 nan 0.000 0.478 68 T N 3.849 118.506 114.554 0.171 0.000 2.965 68 T HA 0.380 4.732 4.350 0.004 0.000 0.306 68 T C -0.467 174.368 174.700 0.225 0.000 0.991 68 T CA -0.335 61.902 62.100 0.228 0.000 1.001 68 T CB 1.038 69.951 68.868 0.076 0.000 0.984 68 T HN 0.501 nan 8.240 nan 0.000 0.446 69 I N 4.211 124.975 120.570 0.323 0.000 2.371 69 I HA 0.507 4.680 4.170 0.004 0.000 0.290 69 I C 0.242 176.449 176.117 0.151 0.000 1.028 69 I CA 0.327 61.736 61.300 0.181 0.000 1.345 69 I CB 0.336 38.400 38.000 0.106 0.000 1.407 69 I HN 0.763 nan 8.210 nan 0.000 0.501 70 S N 5.922 121.736 115.700 0.190 0.000 2.806 70 S HA 0.976 5.448 4.470 0.004 0.000 0.306 70 S C -0.853 173.897 174.600 0.251 0.000 1.167 70 S CA -0.712 57.591 58.200 0.172 0.000 0.847 70 S CB 1.861 65.141 63.200 0.133 0.000 1.216 70 S HN 0.916 nan 8.310 nan 0.000 0.532 71 A N 0.310 123.266 122.820 0.227 0.000 2.540 71 A HA 0.633 4.955 4.320 0.004 0.000 0.297 71 A C -1.934 175.781 177.584 0.219 0.000 1.056 71 A CA -0.527 51.648 52.037 0.231 0.000 0.700 71 A CB 1.507 20.579 19.000 0.121 0.000 1.280 71 A HN 0.741 nan 8.150 nan 0.000 0.398 72 D N 2.620 123.174 120.400 0.256 0.000 2.456 72 D HA 0.291 4.934 4.640 0.004 0.000 0.219 72 D C 1.235 177.593 176.300 0.097 0.000 1.126 72 D CA 0.314 54.426 54.000 0.187 0.000 0.890 72 D CB 0.848 41.811 40.800 0.273 0.000 1.025 72 D HN 0.471 nan 8.370 nan 0.000 0.511 73 T N 1.196 115.800 114.554 0.082 0.000 2.680 73 T HA -0.243 4.109 4.350 0.004 0.000 0.268 73 T C 1.743 176.437 174.700 -0.010 0.000 1.033 73 T CA 2.048 64.177 62.100 0.049 0.000 1.152 73 T CB -0.086 68.785 68.868 0.005 0.000 0.859 73 T HN 0.491 nan 8.240 nan 0.000 0.452 74 S N 0.065 115.760 115.700 -0.009 0.000 2.548 74 S HA 0.140 4.612 4.470 0.004 0.000 0.215 74 S C 1.393 175.984 174.600 -0.015 0.000 0.976 74 S CA -0.188 57.997 58.200 -0.025 0.000 0.908 74 S CB 0.098 63.284 63.200 -0.023 0.000 0.781 74 S HN 0.270 nan 8.310 nan 0.000 0.519 75 K N 1.563 121.966 120.400 0.005 0.000 2.399 75 K HA 0.260 4.582 4.320 0.004 0.000 0.204 75 K C 0.064 176.640 176.600 -0.040 0.000 1.023 75 K CA -0.191 56.096 56.287 -0.000 0.000 1.127 75 K CB -0.561 31.966 32.500 0.046 0.000 0.856 75 K HN 0.335 nan 8.250 nan 0.000 0.514 76 N N 1.830 120.494 118.700 -0.060 0.000 2.702 76 N HA -0.160 4.582 4.740 0.004 0.000 0.255 76 N C -1.399 174.023 175.510 -0.147 0.000 0.983 76 N CA 0.937 53.915 53.050 -0.119 0.000 0.768 76 N CB -0.827 37.561 38.487 -0.165 0.000 0.918 76 N HN 0.105 nan 8.380 nan 0.000 0.540 77 T N -0.300 114.183 114.554 -0.119 0.000 2.881 77 T HA 0.765 5.117 4.350 0.004 0.000 0.290 77 T C -0.116 174.412 174.700 -0.287 0.000 1.000 77 T CA 0.001 61.967 62.100 -0.223 0.000 0.978 77 T CB 1.665 70.389 68.868 -0.239 0.000 0.997 77 T HN 0.383 nan 8.240 nan 0.000 0.443 78 A N 2.797 125.439 122.820 -0.297 0.000 2.256 78 A HA 0.938 5.261 4.320 0.004 0.000 0.318 78 A C -1.518 175.883 177.584 -0.305 0.000 1.103 78 A CA -0.534 51.410 52.037 -0.154 0.000 0.860 78 A CB 0.715 19.720 19.000 0.008 0.000 1.182 78 A HN 0.804 nan 8.150 nan 0.000 0.501 79 Y N -1.572 118.906 120.300 0.295 0.000 2.562 79 Y HA 0.580 5.132 4.550 0.004 0.000 0.345 79 Y C -0.773 175.168 175.900 0.068 0.000 1.045 79 Y CA -0.698 57.524 58.100 0.203 0.000 1.028 79 Y CB 2.184 40.677 38.460 0.055 0.000 1.297 79 Y HN 0.515 nan 8.280 nan 0.000 0.463 80 L N 2.857 123.981 121.223 -0.165 0.000 2.388 80 L HA 0.496 4.838 4.340 0.004 0.000 0.267 80 L C -0.851 175.773 176.870 -0.411 0.000 0.995 80 L CA -0.606 53.922 54.840 -0.521 0.000 0.864 80 L CB 1.021 42.275 42.059 -1.342 0.000 1.216 80 L HN 0.639 nan 8.230 nan 0.000 0.430 81 Q N 4.137 123.788 119.800 -0.248 0.000 2.293 81 Q HA 0.803 5.145 4.340 0.004 0.000 0.251 81 Q C -1.666 174.104 176.000 -0.383 0.000 0.930 81 Q CA 0.258 55.908 55.803 -0.254 0.000 0.893 81 Q CB 1.044 29.700 28.738 -0.137 0.000 1.215 81 Q HN 0.701 nan 8.270 nan 0.000 0.425 82 L N 2.966 124.238 121.223 0.081 0.000 2.765 82 L HA 0.437 4.779 4.340 0.004 0.000 0.254 82 L C -0.989 175.936 176.870 0.091 0.000 0.939 82 L CA -0.769 54.141 54.840 0.117 0.000 0.949 82 L CB 1.564 43.666 42.059 0.071 0.000 1.521 82 L HN 0.616 nan 8.230 nan 0.000 0.434 83 R N 0.951 121.515 120.500 0.107 0.000 2.902 83 R HA 0.659 5.001 4.340 0.004 0.000 0.258 83 R C 0.737 177.095 176.300 0.097 0.000 1.071 83 R CA -0.173 55.975 56.100 0.081 0.000 1.024 83 R CB 1.233 31.570 30.300 0.062 0.000 1.184 83 R HN 0.762 nan 8.270 nan 0.000 0.492 84 A N 0.969 123.836 122.820 0.080 0.000 1.997 84 A HA -0.227 4.095 4.320 0.004 0.000 0.221 84 A C 1.372 179.016 177.584 0.101 0.000 1.172 84 A CA 1.954 54.044 52.037 0.089 0.000 0.645 84 A CB -0.371 18.666 19.000 0.063 0.000 0.813 84 A HN 0.738 nan 8.150 nan 0.000 0.454 85 E N 0.457 120.710 120.200 0.090 0.000 2.418 85 E HA -0.049 4.303 4.350 0.004 0.000 0.197 85 E C 0.734 177.406 176.600 0.120 0.000 1.026 85 E CA 0.869 57.322 56.400 0.088 0.000 0.862 85 E CB -0.064 29.674 29.700 0.063 0.000 0.799 85 E HN 0.584 nan 8.360 nan 0.000 0.518 86 D N 0.361 120.861 120.400 0.167 0.000 2.340 86 D HA -0.016 4.626 4.640 0.004 0.000 0.220 86 D C -0.076 176.404 176.300 0.299 0.000 1.039 86 D CA 0.388 54.549 54.000 0.268 0.000 0.866 86 D CB 0.081 41.093 40.800 0.355 0.000 0.913 86 D HN 0.023 nan 8.370 nan 0.000 0.523 87 T N 1.668 116.349 114.554 0.212 0.000 2.793 87 T HA 0.387 4.739 4.350 0.004 0.000 0.289 87 T C 0.178 174.979 174.700 0.169 0.000 0.956 87 T CA 0.077 62.301 62.100 0.206 0.000 1.177 87 T CB 0.562 69.535 68.868 0.175 0.000 0.897 87 T HN 0.135 nan 8.240 nan 0.000 0.533 88 A N 3.384 126.317 122.820 0.190 0.000 2.566 88 A HA 0.612 4.934 4.320 0.004 0.000 0.290 88 A C -0.908 176.713 177.584 0.062 0.000 1.071 88 A CA -0.772 51.291 52.037 0.043 0.000 0.658 88 A CB 0.901 19.801 19.000 -0.167 0.000 1.285 88 A HN 0.523 nan 8.150 nan 0.000 0.427 89 V N 1.312 121.212 119.914 -0.024 0.000 2.488 89 V HA 0.284 4.406 4.120 0.004 0.000 0.277 89 V C -1.011 175.011 176.094 -0.121 0.000 1.046 89 V CA 0.309 62.576 62.300 -0.054 0.000 0.986 89 V CB 0.258 31.986 31.823 -0.158 0.000 0.989 89 V HN 0.631 nan 8.190 nan 0.000 0.475 90 Y N 4.962 125.270 120.300 0.013 0.000 2.404 90 Y HA 0.463 5.015 4.550 0.003 0.000 0.344 90 Y C -0.122 175.914 175.900 0.227 0.000 0.970 90 Y CA -0.504 57.712 58.100 0.193 0.000 1.180 90 Y CB 0.634 39.198 38.460 0.174 0.000 1.138 90 Y HN 0.524 nan 8.280 nan 0.000 0.510 91 Y N 2.114 122.687 120.300 0.455 0.000 2.323 91 Y HA 0.367 4.918 4.550 0.003 0.000 0.331 91 Y C 0.461 176.480 175.900 0.198 0.000 1.092 91 Y CA -0.791 57.534 58.100 0.375 0.000 1.150 91 Y CB 1.019 39.767 38.460 0.481 0.000 1.200 91 Y HN 0.635 nan 8.280 nan 0.000 0.472 92 c N 3.774 122.370 118.600 -0.007 0.000 2.370 92 c HA 0.883 5.455 4.570 0.004 0.000 0.354 92 c C 0.124 174.004 174.090 -0.350 0.000 1.218 92 c CA 0.159 56.078 56.329 -0.683 0.000 2.154 92 c CB -0.537 41.409 42.510 -0.939 0.000 2.391 92 c HN 0.986 nan 8.230 nan 0.000 0.540 93 S N 4.686 120.112 115.700 -0.458 0.000 2.727 93 S HA 0.748 5.220 4.470 0.004 0.000 0.278 93 S C -1.273 173.171 174.600 -0.259 0.000 1.186 93 S CA -0.799 57.102 58.200 -0.499 0.000 0.836 93 S CB 1.419 63.904 63.200 -1.192 0.000 1.186 93 S HN 1.202 nan 8.310 nan 0.000 0.499 94 R N -0.091 120.257 120.500 -0.253 0.000 2.594 94 R HA 0.536 4.878 4.340 0.004 0.000 0.265 94 R C -1.957 174.324 176.300 -0.032 0.000 1.070 94 R CA -0.257 55.812 56.100 -0.053 0.000 0.909 94 R CB 2.058 32.283 30.300 -0.125 0.000 1.243 94 R HN 0.760 nan 8.270 nan 0.000 0.455 95 S N 1.760 117.497 115.700 0.061 0.000 2.594 95 S HA 0.320 4.792 4.470 0.004 0.000 0.322 95 S C -0.525 174.091 174.600 0.028 0.000 1.085 95 S CA -0.245 57.974 58.200 0.032 0.000 1.116 95 S CB 1.091 64.316 63.200 0.041 0.000 0.979 95 S HN 0.576 nan 8.310 nan 0.000 0.465 96 S N 2.275 117.991 115.700 0.026 0.000 2.589 96 S HA 0.033 4.505 4.470 0.004 0.000 0.265 96 S C 1.192 175.805 174.600 0.022 0.000 1.342 96 S CA -0.262 57.943 58.200 0.009 0.000 1.005 96 S CB 0.377 63.620 63.200 0.072 0.000 0.909 96 S HN 0.912 nan 8.310 nan 0.000 0.555 97 D N 1.213 121.626 120.400 0.023 0.000 2.392 97 D HA -0.035 4.608 4.640 0.004 0.000 0.228 97 D C 1.551 177.863 176.300 0.020 0.000 1.003 97 D CA 0.830 54.846 54.000 0.025 0.000 0.917 97 D CB -0.475 40.346 40.800 0.034 0.000 0.890 97 D HN 0.425 nan 8.370 nan 0.000 0.532 98 A N 0.696 123.530 122.820 0.024 0.000 1.927 98 A HA -0.220 4.103 4.320 0.004 0.000 0.220 98 A C 2.258 179.843 177.584 0.001 0.000 1.185 98 A CA 2.590 54.637 52.037 0.017 0.000 0.639 98 A CB -0.485 18.529 19.000 0.024 0.000 0.820 98 A HN 0.494 nan 8.150 nan 0.000 0.451 99 S N -1.254 114.443 115.700 -0.004 0.000 2.967 99 S HA 0.422 4.895 4.470 0.004 0.000 0.167 99 S C 0.612 175.202 174.600 -0.017 0.000 0.696 99 S CA -0.120 58.069 58.200 -0.018 0.000 0.874 99 S CB -0.372 62.809 63.200 -0.032 0.000 0.718 99 S HN 0.241 nan 8.310 nan 0.000 0.634 100 M N 3.516 123.049 119.600 -0.112 0.000 2.383 100 M HA 0.239 4.722 4.480 0.004 0.000 0.337 100 M C -0.336 175.985 176.300 0.035 0.000 1.422 100 M CA -0.345 54.873 55.300 -0.137 0.000 1.333 100 M CB 0.428 32.818 32.600 -0.350 0.000 1.488 100 M HN 0.494 nan 8.290 nan 0.000 0.454 101 D N 1.199 121.575 120.400 -0.041 0.000 2.348 101 D HA -0.024 4.618 4.640 0.004 0.000 0.211 101 D C -0.520 175.540 176.300 -0.400 0.000 0.998 101 D CA 0.711 54.610 54.000 -0.169 0.000 0.873 101 D CB -0.019 40.627 40.800 -0.257 0.000 0.925 101 D HN 0.362 nan 8.370 nan 0.000 0.524 102 Y N -1.554 118.753 120.300 0.012 0.000 2.524 102 Y HA 0.524 5.076 4.550 0.003 0.000 0.347 102 Y C -1.146 174.742 175.900 -0.019 0.000 1.005 102 Y CA -1.262 56.877 58.100 0.066 0.000 1.025 102 Y CB 1.677 40.092 38.460 -0.074 0.000 1.275 102 Y HN -0.245 nan 8.280 nan 0.000 0.460 103 W N 0.322 121.698 121.300 0.128 0.000 3.274 103 W HA 0.616 5.279 4.660 0.004 0.000 0.327 103 W C 0.177 176.771 176.519 0.126 0.000 1.172 103 W CA -1.169 56.226 57.345 0.084 0.000 1.217 103 W CB 1.638 31.099 29.460 0.002 0.000 1.376 103 W HN 0.743 nan 8.180 nan 0.000 0.507 104 G N 1.541 110.549 108.800 0.348 0.000 2.683 104 G HA2 0.207 4.169 3.960 0.004 0.000 0.260 104 G HA3 0.207 4.169 3.960 0.004 0.000 0.260 104 G C 0.781 175.919 174.900 0.397 0.000 1.238 104 G CA -0.173 45.105 45.100 0.296 0.000 0.934 104 G HN 0.546 nan 8.290 nan 0.000 0.534 105 Q N -0.399 119.558 119.800 0.261 0.000 2.331 105 Q HA 0.230 4.572 4.340 0.004 0.000 0.203 105 Q C 0.896 176.983 176.000 0.144 0.000 0.944 105 Q CA 1.087 57.023 55.803 0.223 0.000 0.892 105 Q CB -0.251 28.564 28.738 0.128 0.000 0.983 105 Q HN 1.848 nan 8.270 nan 0.000 0.482 106 G N 0.407 109.227 108.800 0.033 0.000 2.719 106 G HA2 -0.137 3.826 3.960 0.004 0.000 0.686 106 G HA3 -0.137 3.826 3.960 0.004 0.000 0.686 106 G C -1.024 173.826 174.900 -0.084 0.000 1.201 106 G CA -0.107 44.817 45.100 -0.293 0.000 0.768 106 G HN 0.386 nan 8.290 nan 0.000 0.629 107 T N 0.779 115.323 114.554 -0.017 0.000 2.916 107 T HA 0.594 4.946 4.350 0.004 0.000 0.298 107 T C -0.183 174.555 174.700 0.063 0.000 1.031 107 T CA -0.450 61.670 62.100 0.033 0.000 0.993 107 T CB 1.328 70.240 68.868 0.073 0.000 1.045 107 T HN 1.460 nan 8.240 nan 0.000 0.454 108 L N 5.542 126.787 121.223 0.036 0.000 2.380 108 L HA 0.653 4.995 4.340 0.004 0.000 0.273 108 L C -0.841 176.075 176.870 0.077 0.000 1.138 108 L CA 0.218 55.093 54.840 0.057 0.000 0.832 108 L CB 0.874 42.939 42.059 0.010 0.000 1.124 108 L HN 0.488 nan 8.230 nan 0.000 0.454 109 V N 4.177 124.180 119.914 0.149 0.000 2.444 109 V HA 0.478 4.600 4.120 0.004 0.000 0.294 109 V C -0.273 175.902 176.094 0.135 0.000 1.022 109 V CA -0.501 61.862 62.300 0.105 0.000 0.850 109 V CB 1.871 33.727 31.823 0.056 0.000 0.992 109 V HN 0.836 nan 8.190 nan 0.000 0.426 110 T N 4.482 119.092 114.554 0.093 0.000 2.815 110 T HA 0.480 4.832 4.350 0.004 0.000 0.289 110 T C -0.430 174.368 174.700 0.163 0.000 1.000 110 T CA -0.344 61.833 62.100 0.128 0.000 0.958 110 T CB 1.450 70.354 68.868 0.059 0.000 0.944 110 T HN 0.305 nan 8.240 nan 0.000 0.442 111 V N 3.661 123.681 119.914 0.177 0.000 2.311 111 V HA 0.769 4.891 4.120 0.004 0.000 0.275 111 V C 0.056 176.253 176.094 0.173 0.000 1.022 111 V CA -0.351 62.041 62.300 0.154 0.000 0.830 111 V CB 0.915 32.813 31.823 0.126 0.000 1.012 111 V HN 0.931 nan 8.190 nan 0.000 0.452 112 S N 2.866 118.674 115.700 0.181 0.000 2.558 112 S HA 0.278 4.750 4.470 0.004 0.000 0.277 112 S C 0.787 175.407 174.600 0.033 0.000 1.143 112 S CA 0.115 58.390 58.200 0.125 0.000 0.865 112 S CB 1.991 65.331 63.200 0.233 0.000 1.102 112 S HN 0.939 nan 8.310 nan 0.000 0.454 113 S N 2.413 118.084 115.700 -0.048 0.000 2.561 113 S HA 0.346 4.818 4.470 0.004 0.000 0.225 113 S C 1.000 175.490 174.600 -0.183 0.000 0.977 113 S CA 0.334 58.486 58.200 -0.080 0.000 0.926 113 S CB -0.537 62.623 63.200 -0.067 0.000 0.769 113 S HN 1.282 nan 8.310 nan 0.000 0.533 114 A N 1.449 124.034 122.820 -0.393 0.000 2.386 114 A HA 0.599 4.921 4.320 0.004 0.000 0.246 114 A C 0.380 177.640 177.584 -0.540 0.000 1.089 114 A CA -0.367 51.280 52.037 -0.650 0.000 0.790 114 A CB 0.213 18.460 19.000 -1.255 0.000 1.042 114 A HN 0.398 nan 8.150 nan 0.000 0.497 115 S N 0.041 115.546 115.700 -0.325 0.000 2.509 115 S HA 0.428 4.901 4.470 0.004 0.000 0.297 115 S C 0.132 174.839 174.600 0.178 0.000 1.118 115 S CA -0.443 57.738 58.200 -0.032 0.000 1.074 115 S CB 1.273 64.469 63.200 -0.006 0.000 1.038 115 S HN 0.748 nan 8.310 nan 0.000 0.498 116 T N 3.570 118.329 114.554 0.342 0.000 2.849 116 T HA 0.065 4.418 4.350 0.004 0.000 0.289 116 T C 0.055 174.934 174.700 0.298 0.000 1.010 116 T CA 0.797 63.137 62.100 0.401 0.000 1.161 116 T CB -0.263 68.743 68.868 0.230 0.000 0.989 116 T HN 0.551 nan 8.240 nan 0.000 0.523 117 K N 2.048 122.677 120.400 0.381 0.000 2.550 117 K HA 0.527 4.849 4.320 0.004 0.000 0.252 117 K C 0.147 176.957 176.600 0.350 0.000 0.943 117 K CA -0.753 55.705 56.287 0.285 0.000 0.806 117 K CB 1.421 34.050 32.500 0.215 0.000 1.289 117 K HN 0.678 nan 8.250 nan 0.000 0.435 118 G N 3.282 112.248 108.800 0.277 0.000 2.636 118 G HA2 0.305 4.267 3.960 0.004 0.000 0.246 118 G HA3 0.305 4.267 3.960 0.004 0.000 0.246 118 G C -2.399 172.571 174.900 0.116 0.000 1.216 118 G CA -0.967 44.285 45.100 0.255 0.000 0.854 118 G HN 0.459 nan 8.290 nan 0.000 0.572 119 P HA 0.244 nan 4.420 nan 0.000 0.282 119 P C -0.411 176.854 177.300 -0.059 0.000 1.249 119 P CA -0.421 62.690 63.100 0.018 0.000 0.806 119 P CB 1.434 33.090 31.700 -0.074 0.000 0.984 120 S N 0.970 116.613 115.700 -0.096 0.000 2.523 120 S HA 0.319 4.792 4.470 0.004 0.000 0.275 120 S C 0.146 174.410 174.600 -0.560 0.000 1.281 120 S CA -0.483 57.513 58.200 -0.341 0.000 1.050 120 S CB 0.325 63.343 63.200 -0.305 0.000 0.937 120 S HN 0.205 nan 8.310 nan 0.000 0.492 121 V N 4.700 124.220 119.914 -0.656 0.000 2.448 121 V HA 0.567 4.689 4.120 0.004 0.000 0.295 121 V C -0.983 174.768 176.094 -0.572 0.000 1.025 121 V CA -0.558 61.462 62.300 -0.466 0.000 0.859 121 V CB 0.847 32.526 31.823 -0.239 0.000 0.988 121 V HN 0.730 nan 8.190 nan 0.000 0.431 122 F N 5.264 125.237 119.950 0.039 0.000 2.563 122 F HA 0.630 5.159 4.527 0.004 0.000 0.316 122 F C -2.260 173.576 175.800 0.060 0.000 1.076 122 F CA -2.834 55.193 58.000 0.045 0.000 0.921 122 F CB 2.110 41.137 39.000 0.045 0.000 1.209 122 F HN 0.276 nan 8.300 nan 0.000 0.462 123 P HA 0.195 nan 4.420 nan 0.000 0.276 123 P C -0.870 176.533 177.300 0.172 0.000 1.235 123 P CA 0.022 63.237 63.100 0.192 0.000 0.772 123 P CB 0.882 32.675 31.700 0.157 0.000 0.871 124 L N 2.894 124.216 121.223 0.165 0.000 2.314 124 L HA 0.445 4.787 4.340 0.004 0.000 0.275 124 L C 0.944 177.870 176.870 0.094 0.000 1.068 124 L CA -0.739 54.173 54.840 0.120 0.000 0.894 124 L CB 0.589 42.723 42.059 0.125 0.000 1.275 124 L HN 0.363 nan 8.230 nan 0.000 0.432 125 A N 5.403 128.267 122.820 0.073 0.000 2.371 125 A HA 0.599 4.921 4.320 0.004 0.000 0.257 125 A C -2.162 175.439 177.584 0.028 0.000 1.089 125 A CA -1.090 50.983 52.037 0.059 0.000 0.794 125 A CB -0.165 18.869 19.000 0.057 0.000 1.029 125 A HN 0.411 nan 8.150 nan 0.000 0.488 126 P HA 0.162 nan 4.420 nan 0.000 0.276 126 P C -0.147 177.154 177.300 0.002 0.000 1.235 126 P CA -0.026 63.067 63.100 -0.012 0.000 0.772 126 P CB 0.843 32.528 31.700 -0.026 0.000 0.871 127 S N 1.212 116.910 115.700 -0.003 0.000 2.565 127 S HA 0.100 4.572 4.470 0.004 0.000 0.276 127 S C 1.524 176.126 174.600 0.004 0.000 1.326 127 S CA -0.087 58.115 58.200 0.003 0.000 1.045 127 S CB 0.445 63.646 63.200 0.000 0.000 0.918 127 S HN 0.511 nan 8.310 nan 0.000 0.505 128 S N 1.849 117.553 115.700 0.008 0.000 2.440 128 S HA -0.113 4.359 4.470 0.004 0.000 0.238 128 S C 1.273 175.876 174.600 0.005 0.000 1.010 128 S CA 0.516 58.721 58.200 0.009 0.000 0.972 128 S CB -0.424 62.782 63.200 0.010 0.000 0.774 128 S HN 0.694 nan 8.310 nan 0.000 0.501 129 K N 1.964 122.365 120.400 0.003 0.000 2.525 129 K HA 0.254 4.576 4.320 0.004 0.000 0.192 129 K C 0.282 176.881 176.600 -0.001 0.000 1.029 129 K CA 0.028 56.316 56.287 0.001 0.000 1.029 129 K CB -0.379 32.121 32.500 0.000 0.000 0.814 129 K HN 0.362 nan 8.250 nan 0.000 0.503 130 S N 2.023 117.721 115.700 -0.003 0.000 2.563 130 S HA -0.022 4.450 4.470 0.004 0.000 0.294 130 S C 0.294 174.891 174.600 -0.004 0.000 1.279 130 S CA 0.351 58.547 58.200 -0.007 0.000 1.069 130 S CB 0.314 63.507 63.200 -0.011 0.000 0.828 130 S HN 0.200 nan 8.310 nan 0.000 0.497 131 T N 3.851 118.401 114.554 -0.006 0.000 2.928 131 T HA 0.034 4.386 4.350 0.004 0.000 0.305 131 T C 1.647 176.345 174.700 -0.002 0.000 1.035 131 T CA -0.276 61.822 62.100 -0.004 0.000 1.145 131 T CB 0.817 69.682 68.868 -0.005 0.000 0.963 131 T HN 0.592 nan 8.240 nan 0.000 0.545 132 S N 3.059 118.759 115.700 -0.000 0.000 2.359 132 S HA -0.143 4.330 4.470 0.004 0.000 0.223 132 S C 2.491 177.092 174.600 0.000 0.000 1.039 132 S CA 1.734 59.935 58.200 0.001 0.000 1.042 132 S CB -0.897 62.304 63.200 0.002 0.000 0.915 132 S HN 0.957 nan 8.310 nan 0.000 0.439 133 G N 0.373 109.172 108.800 -0.001 0.000 2.624 133 G HA2 0.042 4.004 3.960 0.004 0.000 0.221 133 G HA3 0.042 4.004 3.960 0.004 0.000 0.221 133 G C 0.759 175.657 174.900 -0.003 0.000 1.169 133 G CA 1.148 46.247 45.100 -0.002 0.000 0.771 133 G HN 1.400 nan 8.290 nan 0.000 0.598 134 G N -2.015 106.781 108.800 -0.006 0.000 2.499 134 G HA2 0.312 4.274 3.960 0.004 0.000 0.474 134 G HA3 0.312 4.274 3.960 0.004 0.000 0.474 134 G C -0.430 174.460 174.900 -0.016 0.000 1.044 134 G CA -0.107 44.988 45.100 -0.008 0.000 1.316 134 G HN 0.896 nan 8.290 nan 0.000 0.617 135 T N 0.248 114.789 114.554 -0.021 0.000 3.170 135 T HA 0.771 5.123 4.350 0.004 0.000 0.315 135 T C 0.177 174.853 174.700 -0.041 0.000 0.967 135 T CA 0.281 62.360 62.100 -0.035 0.000 1.024 135 T CB 1.648 70.497 68.868 -0.032 0.000 1.018 135 T HN 1.759 nan 8.240 nan 0.000 0.449 136 A N 2.410 125.193 122.820 -0.061 0.000 2.337 136 A HA 0.985 5.307 4.320 0.004 0.000 0.331 136 A C -0.179 177.335 177.584 -0.117 0.000 1.137 136 A CA -0.887 51.105 52.037 -0.074 0.000 0.807 136 A CB 1.093 20.051 19.000 -0.070 0.000 1.250 136 A HN 1.068 nan 8.150 nan 0.000 0.468 137 A N 1.897 124.657 122.820 -0.100 0.000 2.330 137 A HA 0.769 5.092 4.320 0.004 0.000 0.327 137 A C -0.373 177.138 177.584 -0.122 0.000 1.155 137 A CA -0.477 51.488 52.037 -0.120 0.000 0.803 137 A CB 0.634 19.600 19.000 -0.057 0.000 1.208 137 A HN 1.651 nan 8.150 nan 0.000 0.477 138 L N -0.534 120.580 121.223 -0.181 0.000 2.397 138 L HA 1.082 5.424 4.340 0.004 0.000 0.251 138 L C -0.092 176.738 176.870 -0.067 0.000 1.064 138 L CA -0.211 54.561 54.840 -0.113 0.000 0.859 138 L CB 1.026 42.998 42.059 -0.145 0.000 1.468 138 L HN 1.307 nan 8.230 nan 0.000 0.411 139 G N -0.961 107.914 108.800 0.125 0.000 2.427 139 G HA2 0.487 4.449 3.960 0.004 0.000 0.306 139 G HA3 0.487 4.449 3.960 0.004 0.000 0.306 139 G C -2.133 173.014 174.900 0.412 0.000 1.280 139 G CA -0.304 45.002 45.100 0.342 0.000 0.837 139 G HN 0.799 nan 8.290 nan 0.000 0.482 140 c N -0.171 118.663 118.600 0.390 0.000 2.431 140 c HA 0.670 5.242 4.570 0.004 0.000 0.321 140 c C -0.393 173.817 174.090 0.200 0.000 1.202 140 c CA -0.573 55.891 56.329 0.225 0.000 1.398 140 c CB 0.500 43.056 42.510 0.076 0.000 2.047 140 c HN 0.792 nan 8.230 nan 0.000 0.465 141 L N 5.184 126.525 121.223 0.197 0.000 2.257 141 L HA 0.619 4.961 4.340 0.004 0.000 0.290 141 L C -0.478 176.499 176.870 0.178 0.000 1.044 141 L CA 0.296 55.261 54.840 0.207 0.000 0.810 141 L CB 0.906 43.111 42.059 0.244 0.000 1.193 141 L HN 0.500 nan 8.230 nan 0.000 0.425 142 V N 6.363 126.370 119.914 0.156 0.000 2.259 142 V HA 0.395 4.517 4.120 0.004 0.000 0.267 142 V C 0.281 176.511 176.094 0.227 0.000 1.051 142 V CA -0.521 61.843 62.300 0.108 0.000 0.830 142 V CB 0.343 32.199 31.823 0.055 0.000 1.080 142 V HN 0.714 nan 8.190 nan 0.000 0.467 143 K N 2.457 122.968 120.400 0.185 0.000 2.203 143 K HA 0.375 4.698 4.320 0.004 0.000 0.251 143 K C -0.519 176.198 176.600 0.195 0.000 0.944 143 K CA -0.590 55.831 56.287 0.224 0.000 0.829 143 K CB 1.211 33.891 32.500 0.300 0.000 1.125 143 K HN 0.596 nan 8.250 nan 0.000 0.430 144 D N 1.962 122.443 120.400 0.135 0.000 2.746 144 D HA -0.222 4.420 4.640 0.004 0.000 0.241 144 D C -0.879 175.505 176.300 0.141 0.000 1.140 144 D CA 1.124 55.179 54.000 0.092 0.000 0.707 144 D CB -1.485 39.377 40.800 0.104 0.000 1.034 144 D HN 0.464 nan 8.370 nan 0.000 0.423 145 Y N -1.378 118.966 120.300 0.073 0.000 2.602 145 Y HA 0.804 5.357 4.550 0.005 0.000 0.330 145 Y C -0.708 175.338 175.900 0.245 0.000 1.114 145 Y CA -1.715 56.392 58.100 0.012 0.000 1.182 145 Y CB 1.511 39.766 38.460 -0.341 0.000 1.305 145 Y HN -0.033 nan 8.280 nan 0.000 0.502 146 F N 2.646 122.749 119.950 0.255 0.000 2.669 146 F HA 0.548 5.078 4.527 0.005 0.000 0.315 146 F C -3.103 172.949 175.800 0.420 0.000 1.109 146 F CA -1.881 56.310 58.000 0.318 0.000 1.028 146 F CB 1.966 41.091 39.000 0.209 0.000 1.287 146 F HN 0.459 nan 8.300 nan 0.000 0.452 147 P HA 0.252 nan 4.420 nan 0.000 0.317 147 P C -0.904 176.320 177.300 -0.128 0.000 1.307 147 P CA -0.178 62.478 63.100 -0.740 0.000 0.749 147 P CB 1.024 32.196 31.700 -0.880 0.000 1.377 148 E N 0.103 120.072 120.200 -0.384 0.000 2.392 148 E HA 0.240 4.592 4.350 0.004 0.000 0.259 148 E C -1.783 174.771 176.600 -0.075 0.000 1.108 148 E CA -0.985 55.291 56.400 -0.206 0.000 0.916 148 E CB -0.301 29.174 29.700 -0.375 0.000 0.989 148 E HN 0.420 nan 8.360 nan 0.000 0.432 149 P HA 0.338 nan 4.420 nan 0.000 0.287 149 P C -0.900 176.389 177.300 -0.018 0.000 1.292 149 P CA -0.630 62.456 63.100 -0.022 0.000 0.879 149 P CB 1.441 33.121 31.700 -0.032 0.000 1.214 150 V N -0.505 119.324 119.914 -0.142 0.000 2.864 150 V HA 0.538 4.660 4.120 0.004 0.000 0.314 150 V C -0.387 175.625 176.094 -0.136 0.000 1.073 150 V CA -0.330 61.817 62.300 -0.255 0.000 0.956 150 V CB 2.200 33.598 31.823 -0.710 0.000 1.023 150 V HN 0.651 nan 8.190 nan 0.000 0.435 151 T N 3.677 118.159 114.554 -0.120 0.000 2.841 151 T HA 0.727 5.079 4.350 0.004 0.000 0.283 151 T C -1.303 173.340 174.700 -0.095 0.000 1.000 151 T CA -0.296 61.757 62.100 -0.078 0.000 0.977 151 T CB 1.398 70.229 68.868 -0.062 0.000 0.979 151 T HN 0.502 nan 8.240 nan 0.000 0.446 152 V N 3.551 123.423 119.914 -0.069 0.000 2.612 152 V HA 0.699 4.821 4.120 0.004 0.000 0.301 152 V C -0.185 175.864 176.094 -0.076 0.000 1.059 152 V CA -0.908 61.330 62.300 -0.104 0.000 0.886 152 V CB 1.732 33.514 31.823 -0.069 0.000 1.007 152 V HN 1.009 nan 8.190 nan 0.000 0.426 153 S N 2.704 118.309 115.700 -0.158 0.000 2.709 153 S HA 0.871 5.343 4.470 0.004 0.000 0.302 153 S C -1.745 172.701 174.600 -0.256 0.000 1.127 153 S CA -0.759 57.398 58.200 -0.072 0.000 0.905 153 S CB 2.159 65.342 63.200 -0.028 0.000 1.151 153 S HN 0.541 nan 8.310 nan 0.000 0.510 154 W N 0.721 122.035 121.300 0.023 0.000 2.683 154 W HA 0.514 5.173 4.660 -0.002 0.000 0.329 154 W C -0.311 176.232 176.519 0.041 0.000 1.037 154 W CA -0.285 57.087 57.345 0.046 0.000 1.232 154 W CB 1.051 30.550 29.460 0.065 0.000 1.390 154 W HN 0.846 nan 8.180 nan 0.000 0.465 155 N N 1.794 120.635 118.700 0.235 0.000 2.710 155 N HA -0.242 4.500 4.740 0.004 0.000 0.249 155 N C 0.079 175.634 175.510 0.074 0.000 1.059 155 N CA 1.736 54.865 53.050 0.132 0.000 0.720 155 N CB -1.766 36.805 38.487 0.140 0.000 0.983 155 N HN 0.511 nan 8.380 nan 0.000 0.544 156 S N -2.937 112.786 115.700 0.039 0.000 3.698 156 S HA -0.083 4.389 4.470 0.004 0.000 0.338 156 S C 1.331 175.950 174.600 0.031 0.000 1.089 156 S CA 1.649 59.859 58.200 0.016 0.000 0.991 156 S CB -1.611 61.592 63.200 0.005 0.000 0.909 156 S HN 1.696 nan 8.310 nan 0.000 0.485 157 G N -0.515 108.320 108.800 0.058 0.000 2.175 157 G HA2 -0.110 3.853 3.960 0.004 0.000 0.244 157 G HA3 -0.110 3.853 3.960 0.004 0.000 0.244 157 G C 0.769 175.708 174.900 0.066 0.000 0.982 157 G CA 0.823 45.959 45.100 0.060 0.000 0.641 157 G HN 1.754 nan 8.290 nan 0.000 0.527 158 A N -0.677 122.187 122.820 0.073 0.000 2.123 158 A HA 0.633 4.955 4.320 0.004 0.000 0.214 158 A C 1.100 178.729 177.584 0.074 0.000 1.152 158 A CA 1.113 53.185 52.037 0.059 0.000 0.728 158 A CB 0.181 19.207 19.000 0.044 0.000 0.814 158 A HN 0.966 nan 8.150 nan 0.000 0.464 159 L N 1.189 122.485 121.223 0.122 0.000 2.316 159 L HA 0.366 4.708 4.340 0.004 0.000 0.280 159 L C 0.654 177.590 176.870 0.110 0.000 1.006 159 L CA 0.343 55.256 54.840 0.122 0.000 0.836 159 L CB 1.689 43.869 42.059 0.201 0.000 1.221 159 L HN 0.420 nan 8.230 nan 0.000 0.418 160 T N -1.993 112.588 114.554 0.045 0.000 3.010 160 T HA 0.119 4.471 4.350 0.004 0.000 0.253 160 T C 0.824 175.505 174.700 -0.032 0.000 0.939 160 T CA -0.127 61.989 62.100 0.026 0.000 0.910 160 T CB 0.252 69.142 68.868 0.036 0.000 1.226 160 T HN 0.355 nan 8.240 nan 0.000 0.508 161 S N 1.254 116.930 115.700 -0.039 0.000 2.533 161 S HA 0.467 4.939 4.470 0.004 0.000 0.282 161 S C 1.562 176.083 174.600 -0.132 0.000 1.304 161 S CA 0.792 58.952 58.200 -0.067 0.000 1.063 161 S CB 0.206 63.379 63.200 -0.045 0.000 0.881 161 S HN 1.103 nan 8.310 nan 0.000 0.493 162 G N 2.315 111.004 108.800 -0.184 0.000 2.225 162 G HA2 -0.245 3.717 3.960 0.004 0.000 0.254 162 G HA3 -0.245 3.717 3.960 0.004 0.000 0.254 162 G C 0.155 174.775 174.900 -0.467 0.000 0.988 162 G CA 0.021 44.943 45.100 -0.296 0.000 0.625 162 G HN 0.732 nan 8.290 nan 0.000 0.527 163 V N 3.196 122.890 119.914 -0.366 0.000 2.508 163 V HA 0.473 4.595 4.120 0.004 0.000 0.281 163 V C 0.132 176.023 176.094 -0.339 0.000 1.041 163 V CA -0.349 61.756 62.300 -0.324 0.000 1.016 163 V CB 1.064 32.826 31.823 -0.102 0.000 0.984 163 V HN 0.358 nan 8.190 nan 0.000 0.478 164 H N 2.434 121.431 119.070 -0.122 0.000 2.646 164 H HA 0.418 4.977 4.556 0.004 0.000 0.328 164 H C 0.257 175.461 175.328 -0.206 0.000 0.998 164 H CA -0.557 55.333 56.048 -0.263 0.000 1.225 164 H CB 1.831 31.305 29.762 -0.479 0.000 1.457 164 H HN 0.685 nan 8.280 nan 0.000 0.505 165 T N 2.355 116.894 114.554 -0.025 0.000 2.758 165 T HA 0.476 4.828 4.350 0.004 0.000 0.285 165 T C -0.111 174.564 174.700 -0.042 0.000 0.981 165 T CA -0.571 61.561 62.100 0.054 0.000 0.965 165 T CB -0.107 68.844 68.868 0.139 0.000 0.927 165 T HN 0.131 nan 8.240 nan 0.000 0.448 166 F N 4.035 124.060 119.950 0.125 0.000 2.382 166 F HA 0.439 4.970 4.527 0.006 0.000 0.331 166 F C -1.634 174.222 175.800 0.092 0.000 1.121 166 F CA -2.246 55.811 58.000 0.095 0.000 1.183 166 F CB 0.125 39.178 39.000 0.090 0.000 1.207 166 F HN 0.425 nan 8.300 nan 0.000 0.555 167 P HA 0.070 nan 4.420 nan 0.000 0.262 167 P C -0.734 176.696 177.300 0.217 0.000 1.182 167 P CA -0.078 63.138 63.100 0.192 0.000 0.761 167 P CB 0.262 32.057 31.700 0.158 0.000 0.795 168 A N 3.279 126.224 122.820 0.208 0.000 2.429 168 A HA 0.322 4.644 4.320 0.004 0.000 0.242 168 A C 0.022 177.734 177.584 0.214 0.000 1.088 168 A CA -0.087 52.093 52.037 0.240 0.000 0.784 168 A CB 0.220 19.388 19.000 0.280 0.000 1.038 168 A HN 0.448 nan 8.150 nan 0.000 0.501 169 V N 2.038 122.061 119.914 0.182 0.000 2.815 169 V HA 0.515 4.637 4.120 0.004 0.000 0.314 169 V C -0.457 175.665 176.094 0.047 0.000 1.064 169 V CA -0.934 61.435 62.300 0.114 0.000 0.952 169 V CB 1.744 33.601 31.823 0.057 0.000 1.020 169 V HN 0.813 nan 8.190 nan 0.000 0.439 170 L N 5.511 126.700 121.223 -0.055 0.000 2.257 170 L HA 0.480 4.822 4.340 0.004 0.000 0.290 170 L C 0.182 176.941 176.870 -0.185 0.000 1.044 170 L CA -0.250 54.412 54.840 -0.298 0.000 0.810 170 L CB 1.176 43.073 42.059 -0.270 0.000 1.193 170 L HN 0.804 nan 8.230 nan 0.000 0.425 171 Q N 1.266 120.945 119.800 -0.202 0.000 2.318 171 Q HA 0.102 4.444 4.340 0.004 0.000 0.222 171 Q C 1.111 177.042 176.000 -0.116 0.000 1.003 171 Q CA 0.013 55.745 55.803 -0.119 0.000 0.936 171 Q CB 1.186 29.868 28.738 -0.093 0.000 1.204 171 Q HN 0.762 nan 8.270 nan 0.000 0.524 172 S N -1.096 114.558 115.700 -0.078 0.000 2.607 172 S HA -0.091 4.381 4.470 0.004 0.000 0.224 172 S C 1.483 176.038 174.600 -0.074 0.000 0.969 172 S CA 0.761 58.920 58.200 -0.069 0.000 0.927 172 S CB -0.189 62.982 63.200 -0.047 0.000 0.772 172 S HN 0.602 nan 8.310 nan 0.000 0.533 173 S N 0.454 116.105 115.700 -0.081 0.000 2.461 173 S HA 0.379 4.851 4.470 0.004 0.000 0.228 173 S C 1.777 176.306 174.600 -0.118 0.000 1.005 173 S CA 0.625 58.775 58.200 -0.082 0.000 0.942 173 S CB -0.723 62.438 63.200 -0.065 0.000 0.776 173 S HN 1.408 nan 8.310 nan 0.000 0.514 174 G N 0.482 109.193 108.800 -0.149 0.000 2.195 174 G HA2 -0.169 3.794 3.960 0.004 0.000 0.224 174 G HA3 -0.169 3.794 3.960 0.004 0.000 0.224 174 G C -0.128 174.647 174.900 -0.209 0.000 0.990 174 G CA 0.002 44.986 45.100 -0.193 0.000 0.639 174 G HN 0.505 nan 8.290 nan 0.000 0.514 175 L N 0.377 121.494 121.223 -0.177 0.000 2.334 175 L HA 0.722 5.064 4.340 0.004 0.000 0.275 175 L C 0.604 177.306 176.870 -0.279 0.000 1.036 175 L CA -1.548 53.221 54.840 -0.117 0.000 0.807 175 L CB 0.846 42.883 42.059 -0.037 0.000 1.231 175 L HN 0.071 nan 8.230 nan 0.000 0.438 176 Y N 0.245 120.348 120.300 -0.328 0.000 2.334 176 Y HA 0.489 5.042 4.550 0.005 0.000 0.325 176 Y C 0.655 176.292 175.900 -0.437 0.000 1.308 176 Y CA -0.049 57.753 58.100 -0.496 0.000 1.389 176 Y CB 1.505 39.411 38.460 -0.924 0.000 1.328 176 Y HN 0.515 nan 8.280 nan 0.000 0.532 177 S N 1.105 116.785 115.700 -0.032 0.000 2.535 177 S HA 0.722 5.194 4.470 0.004 0.000 0.272 177 S C -1.970 172.755 174.600 0.208 0.000 1.149 177 S CA -0.669 57.600 58.200 0.115 0.000 0.888 177 S CB 0.613 63.863 63.200 0.082 0.000 1.110 177 S HN 0.625 nan 8.310 nan 0.000 0.463 178 L N 1.149 122.537 121.223 0.274 0.000 2.502 178 L HA 0.965 5.307 4.340 0.004 0.000 0.253 178 L C -0.990 176.016 176.870 0.226 0.000 1.070 178 L CA -0.428 54.563 54.840 0.251 0.000 0.871 178 L CB 1.382 43.617 42.059 0.292 0.000 1.487 178 L HN 0.446 nan 8.230 nan 0.000 0.408 179 S N 0.119 115.976 115.700 0.261 0.000 2.526 179 S HA 0.816 5.288 4.470 0.004 0.000 0.293 179 S C -0.967 173.873 174.600 0.401 0.000 1.092 179 S CA -0.526 57.846 58.200 0.287 0.000 0.980 179 S CB 1.618 64.945 63.200 0.212 0.000 1.048 179 S HN 0.866 nan 8.310 nan 0.000 0.483 180 S N 1.492 117.408 115.700 0.361 0.000 2.536 180 S HA 0.873 5.345 4.470 0.004 0.000 0.298 180 S C -1.267 173.615 174.600 0.471 0.000 1.083 180 S CA -0.489 57.965 58.200 0.425 0.000 0.995 180 S CB 1.233 64.689 63.200 0.427 0.000 1.058 180 S HN 0.525 nan 8.310 nan 0.000 0.488 181 V N 3.804 123.922 119.914 0.340 0.000 2.932 181 V HA 0.804 4.926 4.120 0.004 0.000 0.307 181 V C -1.089 174.896 176.094 -0.182 0.000 1.147 181 V CA -0.405 61.975 62.300 0.133 0.000 0.951 181 V CB 2.131 34.118 31.823 0.273 0.000 1.031 181 V HN 0.754 nan 8.190 nan 0.000 0.426 182 V N 4.394 124.053 119.914 -0.426 0.000 3.114 182 V HA 0.875 4.997 4.120 0.004 0.000 0.308 182 V C -0.484 175.361 176.094 -0.415 0.000 1.168 182 V CA 0.105 62.079 62.300 -0.543 0.000 1.015 182 V CB 2.972 34.260 31.823 -0.892 0.000 1.050 182 V HN 1.091 nan 8.190 nan 0.000 0.433 183 T N 2.493 116.844 114.554 -0.338 0.000 2.829 183 T HA 0.844 5.196 4.350 0.004 0.000 0.280 183 T C -0.588 173.977 174.700 -0.226 0.000 0.999 183 T CA -0.286 61.668 62.100 -0.243 0.000 0.983 183 T CB 1.314 70.085 68.868 -0.162 0.000 0.968 183 T HN 1.618 nan 8.240 nan 0.000 0.446 184 V N -1.100 118.695 119.914 -0.199 0.000 3.188 184 V HA 0.836 4.958 4.120 0.004 0.000 0.305 184 V C -3.264 172.785 176.094 -0.075 0.000 1.232 184 V CA -3.159 59.058 62.300 -0.139 0.000 1.043 184 V CB 1.489 33.184 31.823 -0.213 0.000 1.068 184 V HN 0.673 nan 8.190 nan 0.000 0.439 185 P HA 0.331 nan 4.420 nan 0.000 0.271 185 P C 0.612 177.913 177.300 0.001 0.000 1.216 185 P CA 0.144 63.240 63.100 -0.006 0.000 0.776 185 P CB 0.954 32.661 31.700 0.012 0.000 0.881 186 S N 0.943 116.640 115.700 -0.005 0.000 2.428 186 S HA -0.123 4.349 4.470 0.004 0.000 0.230 186 S C 1.794 176.405 174.600 0.018 0.000 1.014 186 S CA 1.399 59.599 58.200 0.001 0.000 0.957 186 S CB -0.780 62.418 63.200 -0.004 0.000 0.784 186 S HN 0.670 nan 8.310 nan 0.000 0.499 187 S N 2.053 117.764 115.700 0.018 0.000 2.469 187 S HA -0.078 4.394 4.470 0.004 0.000 0.238 187 S C 1.751 176.372 174.600 0.035 0.000 0.998 187 S CA 1.088 59.301 58.200 0.022 0.000 0.957 187 S CB -0.498 62.712 63.200 0.016 0.000 0.764 187 S HN 0.579 nan 8.310 nan 0.000 0.514 188 S N 0.813 116.545 115.700 0.054 0.000 2.524 188 S HA 0.297 4.769 4.470 0.004 0.000 0.216 188 S C 0.509 175.182 174.600 0.122 0.000 0.987 188 S CA -0.654 57.597 58.200 0.084 0.000 0.909 188 S CB -0.652 62.622 63.200 0.123 0.000 0.781 188 S HN 0.509 nan 8.310 nan 0.000 0.521 189 L N 1.914 123.203 121.223 0.109 0.000 2.410 189 L HA 0.485 4.827 4.340 0.004 0.000 0.273 189 L C 1.713 178.634 176.870 0.084 0.000 1.152 189 L CA 0.475 55.389 54.840 0.123 0.000 0.855 189 L CB 0.216 42.320 42.059 0.075 0.000 1.129 189 L HN 0.475 nan 8.230 nan 0.000 0.463 190 G N 1.818 110.670 108.800 0.088 0.000 2.320 190 G HA2 -0.336 3.626 3.960 0.004 0.000 0.242 190 G HA3 -0.336 3.626 3.960 0.004 0.000 0.242 190 G C 0.974 175.895 174.900 0.035 0.000 1.033 190 G CA 0.721 45.854 45.100 0.055 0.000 0.620 190 G HN 0.587 nan 8.290 nan 0.000 0.517 191 T N 0.197 114.771 114.554 0.032 0.000 2.939 191 T HA 0.225 4.578 4.350 0.004 0.000 0.254 191 T C 0.886 175.566 174.700 -0.033 0.000 1.041 191 T CA 1.466 63.570 62.100 0.005 0.000 1.142 191 T CB 0.009 68.883 68.868 0.009 0.000 0.874 191 T HN 0.279 nan 8.240 nan 0.000 0.452 192 Q N 1.879 121.644 119.800 -0.059 0.000 2.293 192 Q HA 0.364 4.707 4.340 0.004 0.000 0.261 192 Q C -0.870 174.912 176.000 -0.364 0.000 0.960 192 Q CA 0.014 55.671 55.803 -0.244 0.000 0.882 192 Q CB 1.609 30.125 28.738 -0.369 0.000 1.275 192 Q HN 0.168 nan 8.270 nan 0.000 0.445 193 T N 4.026 118.380 114.554 -0.334 0.000 2.832 193 T HA 0.398 4.750 4.350 0.004 0.000 0.296 193 T C -0.786 173.675 174.700 -0.397 0.000 0.968 193 T CA 0.117 62.080 62.100 -0.228 0.000 1.107 193 T CB 0.050 68.865 68.868 -0.088 0.000 0.916 193 T HN 0.224 nan 8.240 nan 0.000 0.517 194 Y N 2.502 122.881 120.300 0.132 0.000 2.350 194 Y HA 0.625 5.177 4.550 0.003 0.000 0.338 194 Y C 0.052 176.128 175.900 0.293 0.000 0.961 194 Y CA -1.073 57.176 58.100 0.247 0.000 1.100 194 Y CB 1.152 39.754 38.460 0.237 0.000 1.179 194 Y HN 0.457 nan 8.280 nan 0.000 0.454 195 I N 3.688 124.507 120.570 0.415 0.000 2.499 195 I HA 0.363 4.535 4.170 0.004 0.000 0.288 195 I C -0.725 175.269 176.117 -0.205 0.000 1.048 195 I CA -0.850 60.521 61.300 0.119 0.000 1.062 195 I CB 1.396 39.420 38.000 0.041 0.000 1.238 195 I HN 0.718 nan 8.210 nan 0.000 0.426 196 c N 2.852 121.049 118.600 -0.672 0.000 2.369 196 c HA 0.571 5.143 4.570 0.004 0.000 0.358 196 c C -0.090 173.674 174.090 -0.544 0.000 1.274 196 c CA -0.827 54.796 56.329 -1.177 0.000 1.935 196 c CB -0.602 41.065 42.510 -1.405 0.000 2.431 196 c HN 0.785 nan 8.230 nan 0.000 0.545 197 N N 2.163 120.592 118.700 -0.452 0.000 2.485 197 N HA 0.512 5.255 4.740 0.004 0.000 0.243 197 N C -0.920 174.454 175.510 -0.227 0.000 0.987 197 N CA -0.401 52.498 53.050 -0.252 0.000 0.940 197 N CB 1.492 39.881 38.487 -0.163 0.000 1.122 197 N HN 0.641 nan 8.380 nan 0.000 0.509 198 V N 2.334 122.131 119.914 -0.196 0.000 2.398 198 V HA 0.352 4.474 4.120 0.004 0.000 0.286 198 V C -0.089 175.931 176.094 -0.124 0.000 1.026 198 V CA -0.799 61.399 62.300 -0.170 0.000 0.868 198 V CB 1.105 32.820 31.823 -0.180 0.000 0.982 198 V HN 0.737 nan 8.190 nan 0.000 0.443 199 N N 3.147 121.783 118.700 -0.108 0.000 2.284 199 N HA 0.372 5.114 4.740 0.004 0.000 0.300 199 N C -1.274 174.212 175.510 -0.040 0.000 1.047 199 N CA -0.539 52.470 53.050 -0.069 0.000 0.821 199 N CB 1.603 40.051 38.487 -0.065 0.000 1.337 199 N HN 0.914 nan 8.380 nan 0.000 0.482 200 H N 3.622 122.604 119.070 -0.146 0.000 2.854 200 H HA 0.179 4.737 4.556 0.003 0.000 0.275 200 H C 0.080 175.353 175.328 -0.093 0.000 1.198 200 H CA -0.343 55.609 56.048 -0.159 0.000 1.489 200 H CB 0.928 30.578 29.762 -0.187 0.000 1.519 200 H HN 0.647 nan 8.280 nan 0.000 0.503 201 K N 2.882 123.150 120.400 -0.220 0.000 2.063 201 K HA -0.090 4.232 4.320 0.004 0.000 0.208 201 K C -1.003 175.408 176.600 -0.314 0.000 1.048 201 K CA 1.608 57.768 56.287 -0.212 0.000 0.928 201 K CB -0.521 31.901 32.500 -0.129 0.000 0.713 201 K HN 0.451 nan 8.250 nan 0.000 0.442 202 P HA -0.185 nan 4.420 nan 0.000 0.217 202 P C 0.731 177.839 177.300 -0.321 0.000 1.148 202 P CA 1.605 64.481 63.100 -0.374 0.000 0.834 202 P CB 0.079 31.548 31.700 -0.385 0.000 0.783 203 S N -3.233 112.196 115.700 -0.451 0.000 2.663 203 S HA 0.176 4.648 4.470 0.004 0.000 0.243 203 S C 0.137 174.683 174.600 -0.090 0.000 1.009 203 S CA -0.635 57.477 58.200 -0.146 0.000 0.988 203 S CB -1.398 61.821 63.200 0.031 0.000 0.896 203 S HN 0.065 nan 8.310 nan 0.000 0.502 204 N N 1.439 120.062 118.700 -0.127 0.000 2.652 204 N HA -0.138 4.605 4.740 0.004 0.000 0.281 204 N C -1.201 174.287 175.510 -0.036 0.000 1.084 204 N CA 1.026 54.031 53.050 -0.074 0.000 0.775 204 N CB -1.080 37.377 38.487 -0.050 0.000 0.923 204 N HN 0.412 nan 8.380 nan 0.000 0.558 205 T N 0.909 115.448 114.554 -0.025 0.000 2.847 205 T HA 0.384 4.736 4.350 0.004 0.000 0.291 205 T C -0.083 174.608 174.700 -0.016 0.000 0.998 205 T CA -0.622 61.480 62.100 0.005 0.000 0.967 205 T CB 1.719 70.625 68.868 0.063 0.000 0.954 205 T HN 0.173 nan 8.240 nan 0.000 0.441 206 K N 2.237 122.618 120.400 -0.030 0.000 2.221 206 K HA 0.790 5.113 4.320 0.004 0.000 0.258 206 K C -1.405 175.162 176.600 -0.055 0.000 0.944 206 K CA -0.630 55.629 56.287 -0.047 0.000 0.823 206 K CB 1.256 33.730 32.500 -0.044 0.000 1.113 206 K HN 0.354 nan 8.250 nan 0.000 0.431 207 V N 3.661 123.528 119.914 -0.077 0.000 2.697 207 V HA 0.247 4.369 4.120 0.004 0.000 0.300 207 V C -1.637 174.392 176.094 -0.108 0.000 1.115 207 V CA -0.989 61.258 62.300 -0.087 0.000 0.912 207 V CB 2.096 33.857 31.823 -0.104 0.000 1.024 207 V HN 0.816 nan 8.190 nan 0.000 0.431 208 D N 3.866 124.211 120.400 -0.091 0.000 2.381 208 D HA 0.441 5.083 4.640 0.004 0.000 0.235 208 D C -0.455 175.797 176.300 -0.081 0.000 1.068 208 D CA -0.546 53.394 54.000 -0.101 0.000 0.832 208 D CB 2.436 43.192 40.800 -0.074 0.000 1.101 208 D HN 0.345 nan 8.370 nan 0.000 0.515 209 K N 1.871 122.210 120.400 -0.102 0.000 2.339 209 K HA 0.217 4.539 4.320 0.004 0.000 0.264 209 K C -0.519 176.078 176.600 -0.006 0.000 0.986 209 K CA -0.847 55.410 56.287 -0.051 0.000 0.866 209 K CB 1.092 33.558 32.500 -0.057 0.000 1.103 209 K HN 0.107 nan 8.250 nan 0.000 0.441 210 K N 3.337 123.759 120.400 0.037 0.000 2.349 210 K HA 0.215 4.538 4.320 0.004 0.000 0.288 210 K C -1.054 175.625 176.600 0.132 0.000 1.058 210 K CA -0.483 55.860 56.287 0.094 0.000 0.953 210 K CB 0.664 33.207 32.500 0.072 0.000 0.997 210 K HN 0.306 nan 8.250 nan 0.000 0.477 211 V N 6.005 126.048 119.914 0.215 0.000 2.370 211 V HA 0.249 4.371 4.120 0.004 0.000 0.279 211 V C -0.236 175.981 176.094 0.205 0.000 1.029 211 V CA -0.459 61.973 62.300 0.219 0.000 0.870 211 V CB 0.748 32.756 31.823 0.308 0.000 0.984 211 V HN 0.997 nan 8.190 nan 0.000 0.451 212 E N 5.326 125.613 120.200 0.145 0.000 2.392 212 E HA 0.697 5.049 4.350 0.004 0.000 0.269 212 E C -2.927 173.728 176.600 0.091 0.000 0.924 212 E CA -2.256 54.219 56.400 0.126 0.000 0.784 212 E CB 1.596 31.357 29.700 0.102 0.000 1.292 212 E HN 0.345 nan 8.360 nan 0.000 0.447 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.133 63.100 0.054 0.000 0.800 213 P CB 0.000 31.729 31.700 0.048 0.000 0.726