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 2qql_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS GYGIHWVRQA PGKGLEWVAY DATA SEQUENCE IPDSGYTDYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcAREDFRNM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSSXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.577 176.600 -0.038 0.000 1.382 1 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.706 29.700 0.010 0.000 0.812 2 V N 3.125 122.952 119.914 -0.145 0.000 2.475 2 V HA 0.000 4.120 4.120 0.000 0.000 0.292 2 V C 0.035 176.018 176.094 -0.186 0.000 1.003 2 V CA 0.914 63.041 62.300 -0.288 0.000 1.120 2 V CB 0.163 31.341 31.823 -1.076 0.000 0.937 2 V HN 0.618 nan 8.190 nan 0.000 0.476 3 Q N 4.634 124.434 119.800 0.001 0.000 2.416 3 Q HA 0.724 5.064 4.340 0.000 0.000 0.281 3 Q C -1.461 174.582 176.000 0.072 0.000 1.067 3 Q CA -0.850 54.976 55.803 0.039 0.000 0.809 3 Q CB 3.045 31.801 28.738 0.030 0.000 1.418 3 Q HN 0.575 nan 8.270 nan 0.000 0.411 4 L N 1.374 122.641 121.223 0.073 0.000 2.410 4 L HA 0.712 5.052 4.340 0.000 0.000 0.270 4 L C -0.984 175.912 176.870 0.044 0.000 0.983 4 L CA -1.119 53.745 54.840 0.040 0.000 0.822 4 L CB 2.159 44.240 42.059 0.037 0.000 1.285 4 L HN 0.399 nan 8.230 nan 0.000 0.409 5 V N -0.482 119.441 119.914 0.015 0.000 2.419 5 V HA 0.509 4.629 4.120 0.000 0.000 0.287 5 V C -0.424 175.693 176.094 0.039 0.000 1.017 5 V CA -0.837 61.484 62.300 0.035 0.000 0.844 5 V CB 1.092 32.929 31.823 0.023 0.000 1.011 5 V HN 0.655 nan 8.190 nan 0.000 0.429 6 E N 2.825 123.072 120.200 0.079 0.000 2.374 6 E HA 0.736 5.086 4.350 0.000 0.000 0.260 6 E C 0.324 176.981 176.600 0.095 0.000 1.101 6 E CA 0.106 56.585 56.400 0.130 0.000 0.907 6 E CB 1.226 31.054 29.700 0.212 0.000 1.014 6 E HN 1.026 nan 8.360 nan 0.000 0.427 7 S N -0.754 115.006 115.700 0.100 0.000 2.752 7 S HA 0.678 5.148 4.470 0.000 0.000 0.284 7 S C 0.572 175.190 174.600 0.030 0.000 1.189 7 S CA -0.742 57.488 58.200 0.051 0.000 0.835 7 S CB 1.274 64.498 63.200 0.041 0.000 1.192 7 S HN 0.932 nan 8.310 nan 0.000 0.506 8 G N -0.450 108.347 108.800 -0.004 0.000 2.155 8 G HA2 -0.021 3.939 3.960 0.000 0.000 0.257 8 G HA3 -0.021 3.939 3.960 0.000 0.000 0.257 8 G C 0.428 175.276 174.900 -0.086 0.000 0.983 8 G CA 0.155 45.233 45.100 -0.036 0.000 0.676 8 G HN 1.302 nan 8.290 nan 0.000 0.528 9 G N -1.077 107.673 108.800 -0.085 0.000 2.477 9 G HA2 0.902 4.862 3.960 0.000 0.000 0.304 9 G HA3 0.902 4.862 3.960 0.000 0.000 0.304 9 G C 0.452 175.291 174.900 -0.101 0.000 1.175 9 G CA 0.473 45.498 45.100 -0.124 0.000 0.907 9 G HN 1.637 nan 8.290 nan 0.000 0.509 10 G N -1.037 107.699 108.800 -0.106 0.000 2.336 10 G HA2 0.373 4.333 3.960 0.000 0.000 0.286 10 G HA3 0.373 4.333 3.960 0.000 0.000 0.286 10 G C -1.136 173.725 174.900 -0.065 0.000 1.269 10 G CA -0.801 44.248 45.100 -0.085 0.000 0.873 10 G HN 0.904 nan 8.290 nan 0.000 0.494 11 L N 0.167 121.363 121.223 -0.045 0.000 2.456 11 L HA 0.675 5.015 4.340 0.000 0.000 0.272 11 L C -0.227 176.648 176.870 0.009 0.000 1.189 11 L CA -0.384 54.460 54.840 0.006 0.000 0.846 11 L CB 1.015 43.106 42.059 0.052 0.000 1.111 11 L HN 0.734 nan 8.230 nan 0.000 0.475 12 V N 4.415 124.348 119.914 0.031 0.000 3.000 12 V HA 0.241 4.361 4.120 0.000 0.000 0.300 12 V C -0.833 175.282 176.094 0.036 0.000 1.251 12 V CA -0.810 61.498 62.300 0.013 0.000 0.972 12 V CB 2.319 34.127 31.823 -0.026 0.000 1.065 12 V HN 0.784 nan 8.190 nan 0.000 0.431 13 Q N 5.243 125.058 119.800 0.026 0.000 2.330 13 Q HA 0.229 4.569 4.340 0.000 0.000 0.279 13 Q C -2.366 173.649 176.000 0.024 0.000 1.024 13 Q CA -1.226 54.594 55.803 0.029 0.000 0.900 13 Q CB 0.660 29.408 28.738 0.016 0.000 1.221 13 Q HN 0.505 nan 8.270 nan 0.000 0.396 14 P HA -0.064 nan 4.420 nan 0.000 0.265 14 P C 0.742 178.052 177.300 0.018 0.000 1.187 14 P CA 1.056 64.174 63.100 0.029 0.000 0.766 14 P CB 0.394 32.113 31.700 0.031 0.000 0.820 15 G N 1.367 110.178 108.800 0.017 0.000 2.304 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.252 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.252 15 G C 0.742 175.641 174.900 -0.000 0.000 1.014 15 G CA 0.132 45.237 45.100 0.009 0.000 0.619 15 G HN 0.901 nan 8.290 nan 0.000 0.525 16 G N -0.223 108.575 108.800 -0.004 0.000 2.611 16 G HA2 0.546 4.506 3.960 0.000 0.000 0.273 16 G HA3 0.546 4.506 3.960 0.000 0.000 0.273 16 G C 0.259 175.138 174.900 -0.036 0.000 1.305 16 G CA 1.180 46.269 45.100 -0.019 0.000 1.010 16 G HN 1.506 nan 8.290 nan 0.000 0.509 17 S N -1.625 114.042 115.700 -0.056 0.000 2.600 17 S HA 0.769 5.239 4.470 0.000 0.000 0.300 17 S C -1.237 173.292 174.600 -0.119 0.000 1.087 17 S CA -0.634 57.513 58.200 -0.089 0.000 0.965 17 S CB 1.624 64.776 63.200 -0.081 0.000 1.089 17 S HN 0.912 nan 8.310 nan 0.000 0.496 18 L N 1.979 123.096 121.223 -0.176 0.000 2.653 18 L HA 0.623 4.963 4.340 0.000 0.000 0.257 18 L C -1.386 175.325 176.870 -0.265 0.000 0.969 18 L CA -0.263 54.456 54.840 -0.201 0.000 0.869 18 L CB 2.129 44.061 42.059 -0.212 0.000 1.439 18 L HN 0.849 nan 8.230 nan 0.000 0.414 19 R N 4.120 124.487 120.500 -0.222 0.000 2.467 19 R HA 0.550 4.890 4.340 0.000 0.000 0.299 19 R C -1.636 174.570 176.300 -0.156 0.000 1.120 19 R CA -0.545 55.433 56.100 -0.204 0.000 0.940 19 R CB 0.684 30.898 30.300 -0.143 0.000 1.161 19 R HN 0.742 nan 8.270 nan 0.000 0.506 20 L N 2.146 123.215 121.223 -0.256 0.000 2.436 20 L HA 0.354 4.694 4.340 0.000 0.000 0.265 20 L C 0.183 177.123 176.870 0.116 0.000 1.168 20 L CA -0.264 54.478 54.840 -0.163 0.000 0.815 20 L CB 1.444 43.224 42.059 -0.465 0.000 1.109 20 L HN 0.508 nan 8.230 nan 0.000 0.462 21 S N 0.803 116.636 115.700 0.221 0.000 2.605 21 S HA 0.287 4.757 4.470 0.000 0.000 0.308 21 S C -0.828 173.888 174.600 0.194 0.000 1.113 21 S CA -0.566 57.759 58.200 0.209 0.000 1.049 21 S CB 1.584 64.891 63.200 0.178 0.000 1.001 21 S HN 0.682 nan 8.310 nan 0.000 0.480 22 c N 4.248 122.907 118.600 0.099 0.000 2.264 22 c HA 0.828 5.398 4.570 0.000 0.000 0.324 22 c C 0.244 174.245 174.090 -0.148 0.000 1.267 22 c CA -0.376 55.919 56.329 -0.056 0.000 1.618 22 c CB -1.231 41.109 42.510 -0.282 0.000 2.278 22 c HN 0.923 nan 8.230 nan 0.000 0.499 23 A N 5.411 128.164 122.820 -0.111 0.000 2.293 23 A HA 0.755 5.075 4.320 0.000 0.000 0.312 23 A C 0.080 177.573 177.584 -0.152 0.000 1.309 23 A CA -0.148 51.808 52.037 -0.135 0.000 0.839 23 A CB 0.503 19.453 19.000 -0.084 0.000 1.155 23 A HN 1.589 nan 8.150 nan 0.000 0.501 24 A N 2.455 125.125 122.820 -0.250 0.000 2.366 24 A HA 0.668 4.988 4.320 0.000 0.000 0.272 24 A C 0.372 177.728 177.584 -0.380 0.000 1.135 24 A CA -0.128 51.673 52.037 -0.393 0.000 0.804 24 A CB 0.106 18.614 19.000 -0.820 0.000 1.064 24 A HN 0.937 nan 8.150 nan 0.000 0.499 25 S N 0.618 116.163 115.700 -0.258 0.000 2.513 25 S HA 0.755 5.225 4.470 0.000 0.000 0.299 25 S C 0.896 175.432 174.600 -0.108 0.000 1.087 25 S CA 0.005 58.099 58.200 -0.178 0.000 1.012 25 S CB 1.722 64.872 63.200 -0.084 0.000 1.044 25 S HN 2.197 nan 8.310 nan 0.000 0.485 26 G N 0.939 109.688 108.800 -0.085 0.000 2.234 26 G HA2 -0.178 3.782 3.960 0.000 0.000 0.235 26 G HA3 -0.178 3.782 3.960 0.000 0.000 0.235 26 G C -0.202 174.759 174.900 0.102 0.000 0.997 26 G CA 0.401 45.512 45.100 0.020 0.000 0.623 26 G HN 1.363 nan 8.290 nan 0.000 0.514 27 F N -0.541 119.315 119.950 -0.156 0.000 2.713 27 F HA 0.724 5.251 4.527 0.000 0.000 0.311 27 F C -0.212 175.522 175.800 -0.111 0.000 1.141 27 F CA -0.723 57.187 58.000 -0.151 0.000 0.939 27 F CB 0.735 39.560 39.000 -0.291 0.000 1.325 27 F HN 0.504 nan 8.300 nan 0.000 0.453 28 T N 0.588 115.158 114.554 0.027 0.000 2.780 28 T HA 0.409 4.759 4.350 0.000 0.000 0.294 28 T C 1.194 175.949 174.700 0.092 0.000 0.949 28 T CA -0.169 61.905 62.100 -0.043 0.000 1.074 28 T CB 0.630 69.527 68.868 0.049 0.000 0.910 28 T HN 0.872 nan 8.240 nan 0.000 0.501 29 I N 1.687 122.201 120.570 -0.093 0.000 2.353 29 I HA 0.046 4.216 4.170 0.000 0.000 0.248 29 I C 1.538 177.816 176.117 0.269 0.000 1.119 29 I CA -0.123 61.238 61.300 0.102 0.000 1.417 29 I CB -0.890 37.088 38.000 -0.036 0.000 1.078 29 I HN 0.710 nan 8.210 nan 0.000 0.421 30 S N 1.870 117.666 115.700 0.160 0.000 2.559 30 S HA 0.218 4.688 4.470 0.000 0.000 0.282 30 S C 1.311 176.026 174.600 0.193 0.000 1.336 30 S CA 0.266 58.558 58.200 0.152 0.000 1.037 30 S CB 0.416 63.671 63.200 0.092 0.000 0.853 30 S HN 1.120 nan 8.310 nan 0.000 0.523 31 G N 1.392 110.267 108.800 0.125 0.000 2.179 31 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 31 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 31 G C -0.223 174.531 174.900 -0.244 0.000 1.010 31 G CA 0.959 46.035 45.100 -0.040 0.000 0.736 31 G HN 0.873 nan 8.290 nan 0.000 0.513 32 Y N -1.006 119.392 120.300 0.162 0.000 2.698 32 Y HA 0.646 5.196 4.550 0.000 0.000 0.332 32 Y C 0.852 176.918 175.900 0.277 0.000 1.119 32 Y CA -0.377 57.845 58.100 0.202 0.000 1.109 32 Y CB 1.375 39.932 38.460 0.162 0.000 1.308 32 Y HN 0.298 nan 8.280 nan 0.000 0.499 33 G N 1.611 110.674 108.800 0.440 0.000 2.368 33 G HA2 0.570 4.530 3.960 0.000 0.000 0.320 33 G HA3 0.570 4.530 3.960 0.000 0.000 0.320 33 G C -1.292 173.738 174.900 0.216 0.000 1.158 33 G CA -0.392 44.833 45.100 0.208 0.000 0.912 33 G HN 0.299 nan 8.290 nan 0.000 0.456 34 I N 3.541 124.157 120.570 0.077 0.000 2.328 34 I HA 0.292 4.462 4.170 0.000 0.000 0.287 34 I C 0.019 176.105 176.117 -0.051 0.000 1.012 34 I CA -0.737 60.579 61.300 0.027 0.000 1.195 34 I CB 0.628 38.609 38.000 -0.032 0.000 1.350 34 I HN 0.448 nan 8.210 nan 0.000 0.464 35 H N 4.380 123.409 119.070 -0.067 0.000 2.502 35 H HA 0.313 4.869 4.556 0.000 0.000 0.338 35 H C -1.230 173.969 175.328 -0.216 0.000 1.155 35 H CA -0.473 55.617 56.048 0.071 0.000 1.237 35 H CB 1.885 31.791 29.762 0.241 0.000 1.534 35 H HN 0.470 nan 8.280 nan 0.000 0.523 36 W N 1.588 122.916 121.300 0.046 0.000 2.475 36 W HA 0.428 5.089 4.660 0.000 0.000 0.317 36 W C -0.759 175.705 176.519 -0.092 0.000 1.046 36 W CA -0.496 56.852 57.345 0.004 0.000 1.215 36 W CB 1.463 30.942 29.460 0.032 0.000 1.335 36 W HN 0.150 nan 8.180 nan 0.000 0.471 37 V N 4.892 124.978 119.914 0.288 0.000 2.540 37 V HA 0.560 4.680 4.120 0.000 0.000 0.302 37 V C -0.050 176.216 176.094 0.286 0.000 1.035 37 V CA -1.240 61.221 62.300 0.268 0.000 0.873 37 V CB 1.542 33.605 31.823 0.401 0.000 0.992 37 V HN 0.586 nan 8.190 nan 0.000 0.428 38 R N 3.595 124.132 120.500 0.062 0.000 2.787 38 R HA 0.805 5.145 4.340 0.000 0.000 0.271 38 R C -0.892 175.412 176.300 0.007 0.000 0.993 38 R CA -0.903 55.085 56.100 -0.187 0.000 0.993 38 R CB 2.157 31.994 30.300 -0.772 0.000 1.155 38 R HN 0.641 nan 8.270 nan 0.000 0.486 39 Q N 1.784 121.585 119.800 0.002 0.000 2.337 39 Q HA 0.410 4.750 4.340 0.000 0.000 0.260 39 Q C -1.441 174.586 176.000 0.045 0.000 0.982 39 Q CA -0.529 55.330 55.803 0.093 0.000 0.734 39 Q CB 2.042 30.925 28.738 0.242 0.000 1.272 39 Q HN 0.849 nan 8.270 nan 0.000 0.461 40 A N 4.990 127.834 122.820 0.039 0.000 2.440 40 A HA 0.433 4.753 4.320 0.000 0.000 0.251 40 A C -2.200 175.423 177.584 0.065 0.000 1.089 40 A CA -1.078 50.990 52.037 0.051 0.000 0.779 40 A CB -0.205 18.826 19.000 0.052 0.000 1.022 40 A HN 0.598 nan 8.150 nan 0.000 0.492 41 P HA -0.017 nan 4.420 nan 0.000 0.252 41 P C 1.045 178.387 177.300 0.070 0.000 1.136 41 P CA 2.342 65.485 63.100 0.071 0.000 0.778 41 P CB -0.089 31.659 31.700 0.081 0.000 0.722 42 G N 2.138 110.978 108.800 0.067 0.000 2.203 42 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 42 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 42 G C 0.170 175.103 174.900 0.055 0.000 1.012 42 G CA 0.194 45.331 45.100 0.061 0.000 0.749 42 G HN 0.549 nan 8.290 nan 0.000 0.512 43 K N -0.516 119.919 120.400 0.059 0.000 2.331 43 K HA 0.693 5.013 4.320 0.000 0.000 0.238 43 K C 0.913 177.547 176.600 0.057 0.000 1.058 43 K CA -0.482 55.837 56.287 0.054 0.000 0.871 43 K CB 0.985 33.517 32.500 0.053 0.000 1.292 43 K HN 0.254 nan 8.250 nan 0.000 0.470 44 G N 0.373 109.206 108.800 0.054 0.000 2.621 44 G HA2 0.365 4.325 3.960 0.000 0.000 0.271 44 G HA3 0.365 4.325 3.960 0.000 0.000 0.271 44 G C -0.334 174.615 174.900 0.081 0.000 1.236 44 G CA -0.771 44.363 45.100 0.057 0.000 0.958 44 G HN 0.306 nan 8.290 nan 0.000 0.512 45 L N 0.166 121.445 121.223 0.094 0.000 2.319 45 L HA 0.320 4.660 4.340 0.000 0.000 0.280 45 L C 0.480 177.450 176.870 0.166 0.000 1.099 45 L CA -0.145 54.783 54.840 0.147 0.000 0.828 45 L CB 1.168 43.325 42.059 0.163 0.000 1.150 45 L HN 0.569 nan 8.230 nan 0.000 0.442 46 E N 3.058 123.357 120.200 0.164 0.000 2.145 46 E HA 0.126 4.476 4.350 0.000 0.000 0.270 46 E C -1.327 175.409 176.600 0.227 0.000 0.906 46 E CA -0.838 55.663 56.400 0.168 0.000 0.761 46 E CB 1.086 30.839 29.700 0.089 0.000 1.116 46 E HN 0.475 nan 8.360 nan 0.000 0.408 47 W N 5.274 126.651 121.300 0.128 0.000 2.238 47 W HA 0.223 4.883 4.660 0.000 0.000 0.321 47 W C -0.277 176.320 176.519 0.131 0.000 1.293 47 W CA -0.085 57.352 57.345 0.154 0.000 1.204 47 W CB 1.114 30.663 29.460 0.149 0.000 1.167 47 W HN 0.395 nan 8.180 nan 0.000 0.553 48 V N 4.673 124.060 119.914 -0.878 0.000 3.219 48 V HA 0.516 4.636 4.120 0.000 0.000 0.240 48 V C 0.533 175.973 176.094 -1.089 0.000 1.222 48 V CA 0.851 62.752 62.300 -0.665 0.000 1.181 48 V CB 0.106 31.832 31.823 -0.162 0.000 0.941 48 V HN 0.747 nan 8.190 nan 0.000 0.471 49 A N -0.521 121.405 122.820 -1.490 0.000 2.544 49 A HA 0.738 5.058 4.320 0.000 0.000 0.291 49 A C -1.974 175.399 177.584 -0.351 0.000 1.055 49 A CA -0.209 51.263 52.037 -0.941 0.000 0.651 49 A CB 1.262 20.067 19.000 -0.326 0.000 1.296 49 A HN 0.715 nan 8.150 nan 0.000 0.431 50 Y N -1.812 118.463 120.300 -0.042 0.000 2.689 50 Y HA 0.885 5.435 4.550 0.000 0.000 0.333 50 Y C -0.873 174.975 175.900 -0.086 0.000 1.208 50 Y CA -1.395 56.675 58.100 -0.051 0.000 1.055 50 Y CB 0.452 38.773 38.460 -0.232 0.000 1.304 50 Y HN 1.202 nan 8.280 nan 0.000 0.455 51 I N -0.049 120.639 120.570 0.196 0.000 3.617 51 I HA 0.703 4.873 4.170 0.000 0.000 0.302 51 I C -2.595 173.557 176.117 0.058 0.000 1.193 51 I CA -2.289 59.100 61.300 0.148 0.000 1.095 51 I CB 2.821 40.902 38.000 0.136 0.000 1.333 51 I HN 0.498 nan 8.210 nan 0.000 0.454 52 P HA 0.207 nan 4.420 nan 0.000 0.508 52 P C 0.048 177.411 177.300 0.105 0.000 1.021 52 P CA -0.019 63.149 63.100 0.114 0.000 2.265 52 P CB 0.941 32.706 31.700 0.107 0.000 1.196 53 D N 0.473 120.937 120.400 0.108 0.000 2.103 53 D HA -0.139 4.501 4.640 0.000 0.000 0.190 53 D C 1.786 178.139 176.300 0.088 0.000 0.997 53 D CA 2.295 56.349 54.000 0.089 0.000 0.833 53 D CB -0.349 40.501 40.800 0.084 0.000 0.961 53 D HN 0.149 nan 8.370 nan 0.000 0.447 54 S N -0.890 114.871 115.700 0.102 0.000 2.371 54 S HA 0.094 4.564 4.470 0.000 0.000 0.224 54 S C 1.976 176.646 174.600 0.116 0.000 1.029 54 S CA 1.321 59.584 58.200 0.106 0.000 0.978 54 S CB 0.096 63.365 63.200 0.115 0.000 0.833 54 S HN 0.455 nan 8.310 nan 0.000 0.466 55 G N -0.301 108.575 108.800 0.128 0.000 2.213 55 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 55 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 55 G C 0.003 174.990 174.900 0.145 0.000 0.992 55 G CA -0.062 45.110 45.100 0.121 0.000 0.632 55 G HN 0.528 nan 8.290 nan 0.000 0.511 56 Y N 3.253 123.579 120.300 0.044 0.000 2.881 56 Y HA 0.334 4.884 4.550 0.000 0.000 0.335 56 Y C 1.262 177.219 175.900 0.094 0.000 1.263 56 Y CA 1.669 59.801 58.100 0.053 0.000 1.572 56 Y CB 0.476 38.934 38.460 -0.003 0.000 1.237 56 Y HN 0.489 nan 8.280 nan 0.000 0.568 57 T N 2.443 116.995 114.554 -0.004 0.000 2.901 57 T HA 0.642 4.992 4.350 0.000 0.000 0.293 57 T C -1.316 173.331 174.700 -0.088 0.000 1.084 57 T CA -0.948 61.178 62.100 0.043 0.000 1.008 57 T CB 2.591 71.445 68.868 -0.023 0.000 1.170 57 T HN 0.537 nan 8.240 nan 0.000 0.509 58 D N -1.032 119.195 120.400 -0.288 0.000 2.710 58 D HA 0.483 5.123 4.640 0.000 0.000 0.276 58 D C -1.998 174.025 176.300 -0.460 0.000 1.267 58 D CA -0.322 53.526 54.000 -0.252 0.000 0.772 58 D CB 1.886 42.628 40.800 -0.098 0.000 1.299 58 D HN 0.676 nan 8.370 nan 0.000 0.421 59 Y N -0.437 119.877 120.300 0.023 0.000 2.544 59 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 59 Y C 0.264 176.229 175.900 0.108 0.000 1.062 59 Y CA -1.045 57.046 58.100 -0.016 0.000 1.023 59 Y CB 1.959 40.386 38.460 -0.054 0.000 1.308 59 Y HN 0.403 nan 8.280 nan 0.000 0.457 60 A N 1.204 124.153 122.820 0.215 0.000 2.425 60 A HA 0.185 4.505 4.320 0.000 0.000 0.249 60 A C 0.637 178.269 177.584 0.080 0.000 1.084 60 A CA -0.192 51.982 52.037 0.228 0.000 0.781 60 A CB 0.155 19.262 19.000 0.178 0.000 1.019 60 A HN 0.892 nan 8.150 nan 0.000 0.490 61 D N 1.320 121.762 120.400 0.070 0.000 2.190 61 D HA -0.157 4.483 4.640 0.000 0.000 0.200 61 D C 2.217 178.485 176.300 -0.052 0.000 0.992 61 D CA 2.115 56.120 54.000 0.009 0.000 0.854 61 D CB -0.191 40.621 40.800 0.020 0.000 0.936 61 D HN 0.667 nan 8.370 nan 0.000 0.462 62 S N -0.472 115.194 115.700 -0.055 0.000 2.465 62 S HA -0.134 4.336 4.470 0.000 0.000 0.241 62 S C 1.905 176.356 174.600 -0.248 0.000 1.000 62 S CA 1.217 59.352 58.200 -0.108 0.000 0.964 62 S CB -0.235 62.922 63.200 -0.073 0.000 0.763 62 S HN 0.329 nan 8.310 nan 0.000 0.512 63 V N -3.162 116.557 119.914 -0.326 0.000 3.426 63 V HA 0.412 4.532 4.120 0.000 0.000 0.271 63 V C 0.356 176.194 176.094 -0.427 0.000 1.530 63 V CA -0.504 61.410 62.300 -0.645 0.000 1.021 63 V CB -0.505 30.629 31.823 -1.147 0.000 0.824 63 V HN 0.219 nan 8.190 nan 0.000 0.432 64 K N 1.508 121.760 120.400 -0.246 0.000 2.530 64 K HA 0.282 4.602 4.320 0.000 0.000 0.280 64 K C 1.343 177.798 176.600 -0.242 0.000 1.004 64 K CA 1.586 57.720 56.287 -0.255 0.000 1.071 64 K CB -0.005 32.432 32.500 -0.104 0.000 0.876 64 K HN 1.020 nan 8.250 nan 0.000 0.487 65 G N 3.837 112.463 108.800 -0.291 0.000 2.241 65 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 65 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 65 G C 0.778 175.602 174.900 -0.127 0.000 0.998 65 G CA 0.448 45.440 45.100 -0.180 0.000 0.621 65 G HN 0.723 nan 8.290 nan 0.000 0.519 66 R N -1.316 119.119 120.500 -0.107 0.000 2.342 66 R HA 0.417 4.757 4.340 0.000 0.000 0.204 66 R C 0.069 176.533 176.300 0.274 0.000 0.882 66 R CA 0.059 56.190 56.100 0.052 0.000 1.041 66 R CB 0.530 30.863 30.300 0.055 0.000 1.188 66 R HN 0.249 nan 8.270 nan 0.000 0.598 67 F N 1.168 120.998 119.950 -0.200 0.000 2.492 67 F HA 0.427 4.954 4.527 0.000 0.000 0.327 67 F C 0.084 175.788 175.800 -0.160 0.000 1.079 67 F CA -1.208 56.709 58.000 -0.139 0.000 0.967 67 F CB 2.131 41.102 39.000 -0.048 0.000 1.169 67 F HN -0.287 nan 8.300 nan 0.000 0.472 68 T N 3.887 118.527 114.554 0.144 0.000 3.038 68 T HA 0.350 4.700 4.350 0.000 0.000 0.344 68 T C -0.212 174.639 174.700 0.251 0.000 1.054 68 T CA -0.326 61.898 62.100 0.207 0.000 1.092 68 T CB 0.624 69.537 68.868 0.075 0.000 1.031 68 T HN 0.479 nan 8.240 nan 0.000 0.482 69 I N 3.716 124.523 120.570 0.394 0.000 2.692 69 I HA 0.446 4.616 4.170 0.000 0.000 0.284 69 I C 0.422 176.677 176.117 0.231 0.000 1.159 69 I CA 0.837 62.289 61.300 0.253 0.000 1.423 69 I CB 0.414 38.512 38.000 0.164 0.000 1.380 69 I HN 0.804 nan 8.210 nan 0.000 0.580 70 S N 5.578 121.428 115.700 0.251 0.000 2.661 70 S HA 0.899 5.369 4.470 0.000 0.000 0.268 70 S C -1.206 173.553 174.600 0.265 0.000 1.162 70 S CA -0.386 57.953 58.200 0.232 0.000 0.817 70 S CB 1.578 64.901 63.200 0.205 0.000 1.141 70 S HN 1.078 nan 8.310 nan 0.000 0.477 71 A N 0.638 123.600 122.820 0.237 0.000 2.513 71 A HA 0.668 4.988 4.320 0.000 0.000 0.296 71 A C -1.963 175.733 177.584 0.187 0.000 1.052 71 A CA -0.417 51.727 52.037 0.179 0.000 0.714 71 A CB 1.648 20.712 19.000 0.107 0.000 1.279 71 A HN 0.787 nan 8.150 nan 0.000 0.397 72 D N 2.776 123.297 120.400 0.202 0.000 2.454 72 D HA 0.331 4.971 4.640 0.000 0.000 0.225 72 D C 1.340 177.681 176.300 0.070 0.000 1.081 72 D CA 0.470 54.569 54.000 0.165 0.000 0.864 72 D CB 1.377 42.334 40.800 0.262 0.000 1.040 72 D HN 0.553 nan 8.370 nan 0.000 0.517 73 T N -0.253 114.330 114.554 0.049 0.000 3.023 73 T HA -0.128 4.222 4.350 0.000 0.000 0.266 73 T C 1.851 176.555 174.700 0.005 0.000 1.093 73 T CA 1.031 63.140 62.100 0.016 0.000 1.129 73 T CB -0.148 68.737 68.868 0.027 0.000 0.899 73 T HN 0.258 nan 8.240 nan 0.000 0.491 74 S N 1.971 117.684 115.700 0.021 0.000 2.442 74 S HA -0.049 4.421 4.470 0.000 0.000 0.236 74 S C 1.716 176.319 174.600 0.005 0.000 1.007 74 S CA 0.557 58.764 58.200 0.013 0.000 0.965 74 S CB -0.473 62.739 63.200 0.021 0.000 0.773 74 S HN 0.656 nan 8.310 nan 0.000 0.504 75 K N 0.573 120.981 120.400 0.013 0.000 2.373 75 K HA 0.255 4.575 4.320 0.000 0.000 0.202 75 K C 0.125 176.693 176.600 -0.053 0.000 1.025 75 K CA 0.045 56.333 56.287 0.001 0.000 1.115 75 K CB -0.004 32.528 32.500 0.055 0.000 0.858 75 K HN 0.285 nan 8.250 nan 0.000 0.525 76 N N 1.826 120.482 118.700 -0.074 0.000 2.710 76 N HA -0.146 4.594 4.740 0.000 0.000 0.249 76 N C -1.482 173.913 175.510 -0.191 0.000 1.059 76 N CA 1.036 53.997 53.050 -0.147 0.000 0.720 76 N CB -0.921 37.451 38.487 -0.191 0.000 0.983 76 N HN 0.122 nan 8.380 nan 0.000 0.544 77 T N -0.546 113.902 114.554 -0.176 0.000 2.900 77 T HA 0.828 5.178 4.350 0.000 0.000 0.295 77 T C -0.441 174.027 174.700 -0.386 0.000 1.044 77 T CA 0.023 61.938 62.100 -0.308 0.000 0.995 77 T CB 1.827 70.460 68.868 -0.392 0.000 1.072 77 T HN 0.351 nan 8.240 nan 0.000 0.473 78 A N 1.961 124.544 122.820 -0.396 0.000 2.340 78 A HA 0.875 5.195 4.320 0.000 0.000 0.331 78 A C -1.698 175.703 177.584 -0.305 0.000 1.140 78 A CA -0.571 51.326 52.037 -0.232 0.000 0.801 78 A CB 0.735 19.709 19.000 -0.044 0.000 1.234 78 A HN 0.764 nan 8.150 nan 0.000 0.469 79 Y N -0.209 120.246 120.300 0.257 0.000 2.598 79 Y HA 0.680 5.231 4.550 0.000 0.000 0.340 79 Y C -0.447 175.565 175.900 0.187 0.000 1.038 79 Y CA -1.021 57.205 58.100 0.210 0.000 1.100 79 Y CB 2.145 40.650 38.460 0.075 0.000 1.281 79 Y HN 0.526 nan 8.280 nan 0.000 0.488 80 L N 2.573 123.816 121.223 0.033 0.000 2.485 80 L HA 0.460 4.800 4.340 0.000 0.000 0.260 80 L C -1.049 175.589 176.870 -0.386 0.000 0.998 80 L CA -0.574 54.048 54.840 -0.363 0.000 0.883 80 L CB 1.089 42.395 42.059 -1.254 0.000 1.196 80 L HN 0.665 nan 8.230 nan 0.000 0.443 81 Q N 3.992 123.656 119.800 -0.227 0.000 2.259 81 Q HA 0.802 5.142 4.340 0.000 0.000 0.249 81 Q C -1.716 174.058 176.000 -0.376 0.000 0.914 81 Q CA 0.153 55.805 55.803 -0.251 0.000 0.904 81 Q CB 1.243 29.901 28.738 -0.133 0.000 1.213 81 Q HN 0.731 nan 8.270 nan 0.000 0.428 82 L N 3.374 124.627 121.223 0.050 0.000 2.751 82 L HA 0.408 4.748 4.340 0.000 0.000 0.261 82 L C -0.819 176.092 176.870 0.067 0.000 0.927 82 L CA -0.442 54.444 54.840 0.077 0.000 0.968 82 L CB 1.909 43.990 42.059 0.036 0.000 1.432 82 L HN 0.682 nan 8.230 nan 0.000 0.439 83 R N 0.897 121.447 120.500 0.082 0.000 2.546 83 R HA 0.573 4.913 4.340 0.000 0.000 0.266 83 R C 1.101 177.448 176.300 0.078 0.000 1.086 83 R CA 0.274 56.413 56.100 0.065 0.000 1.160 83 R CB 0.955 31.285 30.300 0.051 0.000 1.138 83 R HN 0.754 nan 8.270 nan 0.000 0.567 84 A N 1.572 124.433 122.820 0.068 0.000 1.883 84 A HA -0.185 4.135 4.320 0.000 0.000 0.217 84 A C 1.557 179.196 177.584 0.091 0.000 1.186 84 A CA 1.729 53.814 52.037 0.080 0.000 0.624 84 A CB -0.518 18.523 19.000 0.069 0.000 0.822 84 A HN 0.853 nan 8.150 nan 0.000 0.444 85 E N 0.156 120.403 120.200 0.078 0.000 2.516 85 E HA -0.138 4.212 4.350 0.000 0.000 0.199 85 E C -0.087 176.573 176.600 0.099 0.000 1.069 85 E CA 0.928 57.374 56.400 0.077 0.000 0.876 85 E CB -0.414 29.317 29.700 0.053 0.000 0.843 85 E HN 0.526 nan 8.360 nan 0.000 0.530 86 D N 1.505 121.987 120.400 0.137 0.000 2.355 86 D HA -0.015 4.625 4.640 0.000 0.000 0.218 86 D C -0.003 176.456 176.300 0.265 0.000 1.004 86 D CA 0.441 54.580 54.000 0.231 0.000 0.880 86 D CB -0.083 40.896 40.800 0.299 0.000 0.911 86 D HN 0.053 nan 8.370 nan 0.000 0.528 87 T N 1.434 116.097 114.554 0.181 0.000 2.829 87 T HA 0.423 4.773 4.350 0.000 0.000 0.293 87 T C 0.276 175.078 174.700 0.170 0.000 0.970 87 T CA 0.138 62.342 62.100 0.173 0.000 1.168 87 T CB 0.700 69.647 68.868 0.132 0.000 0.911 87 T HN 0.184 nan 8.240 nan 0.000 0.535 88 A N 3.057 126.007 122.820 0.217 0.000 2.452 88 A HA 0.560 4.880 4.320 0.000 0.000 0.294 88 A C -1.060 176.632 177.584 0.181 0.000 1.010 88 A CA -0.888 51.227 52.037 0.130 0.000 0.613 88 A CB 0.612 19.596 19.000 -0.027 0.000 1.363 88 A HN 0.571 nan 8.150 nan 0.000 0.463 89 V N 0.704 120.646 119.914 0.046 0.000 2.546 89 V HA 0.450 4.570 4.120 0.000 0.000 0.284 89 V C -1.082 174.953 176.094 -0.098 0.000 1.050 89 V CA 0.038 62.323 62.300 -0.025 0.000 0.981 89 V CB 0.702 32.419 31.823 -0.176 0.000 0.990 89 V HN 0.646 nan 8.190 nan 0.000 0.474 90 Y N 4.065 124.264 120.300 -0.168 0.000 2.388 90 Y HA 0.534 5.084 4.550 0.000 0.000 0.328 90 Y C -0.203 175.760 175.900 0.104 0.000 0.963 90 Y CA -0.915 57.213 58.100 0.046 0.000 1.240 90 Y CB 0.847 39.370 38.460 0.105 0.000 1.118 90 Y HN 0.530 nan 8.280 nan 0.000 0.484 91 Y N 1.916 122.483 120.300 0.444 0.000 2.320 91 Y HA 0.475 5.025 4.550 0.000 0.000 0.324 91 Y C 0.585 176.563 175.900 0.131 0.000 1.190 91 Y CA -0.920 57.383 58.100 0.339 0.000 1.215 91 Y CB 1.006 39.751 38.460 0.475 0.000 1.221 91 Y HN 0.638 nan 8.280 nan 0.000 0.486 92 c N 0.994 119.547 118.600 -0.080 0.000 2.417 92 c HA 0.995 5.565 4.570 0.000 0.000 0.324 92 c C -0.291 173.562 174.090 -0.395 0.000 1.240 92 c CA -0.749 55.211 56.329 -0.615 0.000 1.632 92 c CB -0.004 41.754 42.510 -1.253 0.000 2.241 92 c HN 0.995 nan 8.230 nan 0.000 0.499 93 A N 3.902 126.429 122.820 -0.488 0.000 2.435 93 A HA 0.843 5.163 4.320 0.000 0.000 0.304 93 A C -0.574 176.840 177.584 -0.283 0.000 1.064 93 A CA -0.672 51.008 52.037 -0.595 0.000 0.727 93 A CB 1.172 19.291 19.000 -1.468 0.000 1.284 93 A HN 1.031 nan 8.150 nan 0.000 0.415 94 R N 0.958 121.350 120.500 -0.180 0.000 2.410 94 R HA 0.397 4.737 4.340 0.000 0.000 0.288 94 R C -0.643 175.665 176.300 0.013 0.000 1.051 94 R CA -0.167 55.910 56.100 -0.037 0.000 1.021 94 R CB 0.819 31.033 30.300 -0.143 0.000 1.032 94 R HN 0.828 nan 8.270 nan 0.000 0.481 95 E N 2.917 123.219 120.200 0.169 0.000 2.191 95 E HA 0.078 4.428 4.350 0.000 0.000 0.263 95 E C -1.615 175.176 176.600 0.317 0.000 0.881 95 E CA -0.651 55.860 56.400 0.186 0.000 0.757 95 E CB 1.478 31.334 29.700 0.260 0.000 1.147 95 E HN 0.439 nan 8.360 nan 0.000 0.414 96 D N 4.942 125.482 120.400 0.233 0.000 2.473 96 D HA 0.136 4.776 4.640 0.000 0.000 0.226 96 D C 0.216 176.546 176.300 0.050 0.000 1.089 96 D CA -0.521 53.577 54.000 0.164 0.000 0.883 96 D CB -0.033 40.872 40.800 0.175 0.000 1.029 96 D HN 0.494 nan 8.370 nan 0.000 0.517 97 F N 1.626 121.528 119.950 -0.079 0.000 2.500 97 F HA 0.419 4.946 4.527 0.000 0.000 0.285 97 F C 0.804 176.540 175.800 -0.106 0.000 1.088 97 F CA -0.593 57.355 58.000 -0.086 0.000 1.432 97 F CB -0.406 38.537 39.000 -0.095 0.000 1.131 97 F HN -0.116 nan 8.300 nan 0.000 0.582 98 R N 2.887 122.714 120.500 -1.120 0.000 2.501 98 R HA -0.050 4.290 4.340 0.000 0.000 0.319 98 R C 0.119 176.234 176.300 -0.308 0.000 0.913 98 R CA 1.344 57.025 56.100 -0.699 0.000 1.104 98 R CB -0.850 28.994 30.300 -0.759 0.000 0.901 98 R HN 0.627 nan 8.270 nan 0.000 0.407 99 N N 0.830 119.435 118.700 -0.158 0.000 2.961 99 N HA -0.244 4.496 4.740 0.000 0.000 0.223 99 N C -0.679 174.795 175.510 -0.060 0.000 0.866 99 N CA 1.246 54.241 53.050 -0.092 0.000 1.030 99 N CB -0.608 37.818 38.487 -0.102 0.000 1.037 99 N HN 0.489 nan 8.380 nan 0.000 0.608 100 M N 1.737 121.309 119.600 -0.046 0.000 2.319 100 M HA 0.089 4.569 4.480 0.000 0.000 0.343 100 M C 0.388 176.733 176.300 0.075 0.000 1.364 100 M CA 0.007 55.240 55.300 -0.111 0.000 1.292 100 M CB 0.496 32.935 32.600 -0.269 0.000 1.432 100 M HN 0.147 nan 8.290 nan 0.000 0.448 101 D N 1.304 121.715 120.400 0.018 0.000 2.271 101 D HA -0.058 4.582 4.640 0.000 0.000 0.206 101 D C -0.403 175.822 176.300 -0.126 0.000 0.967 101 D CA 1.007 54.999 54.000 -0.014 0.000 0.867 101 D CB 0.078 40.857 40.800 -0.035 0.000 0.960 101 D HN 0.366 nan 8.370 nan 0.000 0.509 102 Y N -1.201 119.108 120.300 0.015 0.000 2.406 102 Y HA 0.445 4.995 4.550 0.000 0.000 0.340 102 Y C -1.111 174.797 175.900 0.013 0.000 0.975 102 Y CA -1.180 56.955 58.100 0.059 0.000 1.056 102 Y CB 1.610 40.024 38.460 -0.077 0.000 1.210 102 Y HN -0.227 nan 8.280 nan 0.000 0.448 103 W N 1.799 123.156 121.300 0.095 0.000 2.656 103 W HA 0.651 5.311 4.660 0.000 0.000 0.327 103 W C 0.437 177.019 176.519 0.104 0.000 1.041 103 W CA -1.038 56.342 57.345 0.058 0.000 1.229 103 W CB 1.644 31.081 29.460 -0.039 0.000 1.397 103 W HN 0.704 nan 8.180 nan 0.000 0.479 104 G N 1.449 110.415 108.800 0.277 0.000 2.712 104 G HA2 0.168 4.128 3.960 0.000 0.000 0.258 104 G HA3 0.168 4.128 3.960 0.000 0.000 0.258 104 G C 0.448 175.563 174.900 0.357 0.000 1.241 104 G CA -0.255 44.989 45.100 0.241 0.000 0.923 104 G HN 0.566 nan 8.290 nan 0.000 0.548 105 Q N -0.850 119.110 119.800 0.266 0.000 2.435 105 Q HA 0.377 4.717 4.340 0.000 0.000 0.207 105 Q C 1.093 177.275 176.000 0.303 0.000 0.956 105 Q CA 0.386 56.351 55.803 0.269 0.000 0.917 105 Q CB -0.280 28.552 28.738 0.157 0.000 0.997 105 Q HN 1.616 nan 8.270 nan 0.000 0.497 106 G N -0.704 108.239 108.800 0.237 0.000 2.879 106 G HA2 -0.048 3.912 3.960 0.000 0.000 0.686 106 G HA3 -0.048 3.912 3.960 0.000 0.000 0.686 106 G C -0.780 174.101 174.900 -0.030 0.000 1.115 106 G CA -0.284 44.742 45.100 -0.123 0.000 0.770 106 G HN 0.292 nan 8.290 nan 0.000 0.601 107 T N 1.861 116.411 114.554 -0.006 0.000 2.876 107 T HA 0.633 4.983 4.350 0.000 0.000 0.289 107 T C 0.100 174.808 174.700 0.012 0.000 1.014 107 T CA -0.657 61.452 62.100 0.016 0.000 0.986 107 T CB 1.202 70.097 68.868 0.046 0.000 1.021 107 T HN 0.933 nan 8.240 nan 0.000 0.458 108 L N 5.795 127.010 121.223 -0.013 0.000 2.261 108 L HA 0.570 4.910 4.340 0.000 0.000 0.289 108 L C -0.829 176.029 176.870 -0.019 0.000 1.059 108 L CA -0.561 54.279 54.840 -0.000 0.000 0.816 108 L CB 0.798 42.837 42.059 -0.033 0.000 1.191 108 L HN 0.428 nan 8.230 nan 0.000 0.431 109 V N 4.311 124.239 119.914 0.023 0.000 2.364 109 V HA 0.332 4.452 4.120 0.000 0.000 0.272 109 V C 0.170 176.282 176.094 0.031 0.000 1.036 109 V CA -0.307 61.965 62.300 -0.046 0.000 0.880 109 V CB 1.605 33.303 31.823 -0.207 0.000 0.991 109 V HN 0.777 nan 8.190 nan 0.000 0.460 110 T N 4.513 119.066 114.554 -0.001 0.000 2.792 110 T HA 0.534 4.884 4.350 0.000 0.000 0.280 110 T C -0.321 174.415 174.700 0.060 0.000 0.990 110 T CA -0.477 61.642 62.100 0.032 0.000 0.960 110 T CB 1.666 70.517 68.868 -0.028 0.000 0.939 110 T HN 0.290 nan 8.240 nan 0.000 0.439 111 V N 2.857 122.831 119.914 0.099 0.000 2.284 111 V HA 0.664 4.784 4.120 0.000 0.000 0.274 111 V C 0.021 176.197 176.094 0.137 0.000 1.023 111 V CA -0.508 61.851 62.300 0.099 0.000 0.808 111 V CB 0.654 32.529 31.823 0.088 0.000 1.035 111 V HN 0.930 nan 8.190 nan 0.000 0.445 112 S N 2.321 118.121 115.700 0.167 0.000 2.540 112 S HA 0.427 4.897 4.470 0.000 0.000 0.275 112 S C 0.927 175.596 174.600 0.114 0.000 1.123 112 S CA -0.308 57.999 58.200 0.179 0.000 0.907 112 S CB 2.383 65.797 63.200 0.355 0.000 1.081 112 S HN 0.525 nan 8.310 nan 0.000 0.476 113 S N 2.180 117.910 115.700 0.051 0.000 2.453 113 S HA 0.158 4.628 4.470 0.000 0.000 0.231 113 S C 1.057 175.647 174.600 -0.017 0.000 1.005 113 S CA 0.664 58.874 58.200 0.017 0.000 0.949 113 S CB -0.400 62.798 63.200 -0.003 0.000 0.774 113 S HN 0.955 nan 8.310 nan 0.000 0.510 114 A N 1.665 124.435 122.820 -0.082 0.000 2.520 114 A HA 0.381 4.701 4.320 0.000 0.000 0.235 114 A C 0.643 178.184 177.584 -0.071 0.000 1.065 114 A CA 0.027 51.916 52.037 -0.247 0.000 0.764 114 A CB 0.171 18.702 19.000 -0.783 0.000 1.002 114 A HN 0.286 nan 8.150 nan 0.000 0.502 115 S N -0.136 115.527 115.700 -0.061 0.000 2.693 115 S HA 0.468 4.938 4.470 0.000 0.000 0.276 115 S C 0.685 175.412 174.600 0.212 0.000 1.192 115 S CA -0.384 57.863 58.200 0.078 0.000 0.994 115 S CB 1.023 64.247 63.200 0.039 0.000 1.012 115 S HN 0.833 nan 8.310 nan 0.000 0.550 116 T N 2.532 117.220 114.554 0.224 0.000 2.900 116 T HA 0.226 4.576 4.350 0.000 0.000 0.307 116 T C -0.258 174.583 174.700 0.235 0.000 1.065 116 T CA 0.264 62.528 62.100 0.273 0.000 1.105 116 T CB 0.100 69.072 68.868 0.173 0.000 0.979 116 T HN 0.233 nan 8.240 nan 0.000 0.544 117 K N 1.713 122.290 120.400 0.295 0.000 2.616 117 K HA 0.326 4.646 4.320 0.000 0.000 0.255 117 K C -0.187 176.544 176.600 0.219 0.000 0.995 117 K CA -0.457 55.961 56.287 0.217 0.000 0.860 117 K CB 1.465 34.078 32.500 0.189 0.000 1.264 117 K HN 0.824 nan 8.250 nan 0.000 0.451 118 G N 4.217 113.105 108.800 0.148 0.000 2.527 118 G HA2 0.345 4.305 3.960 0.000 0.000 0.248 118 G HA3 0.345 4.305 3.960 0.000 0.000 0.248 118 G C -2.323 172.575 174.900 -0.003 0.000 1.231 118 G CA -0.616 44.533 45.100 0.082 0.000 0.838 118 G HN 0.307 nan 8.290 nan 0.000 0.570 119 P HA 0.314 nan 4.420 nan 0.000 0.281 119 P C -0.555 176.669 177.300 -0.128 0.000 1.264 119 P CA -0.517 62.533 63.100 -0.083 0.000 0.824 119 P CB 1.661 33.259 31.700 -0.170 0.000 1.092 120 S N 0.118 115.699 115.700 -0.200 0.000 2.462 120 S HA 0.363 4.833 4.470 0.000 0.000 0.294 120 S C -0.177 174.039 174.600 -0.640 0.000 1.144 120 S CA -0.577 57.362 58.200 -0.435 0.000 1.088 120 S CB 0.634 63.511 63.200 -0.538 0.000 1.009 120 S HN 0.177 nan 8.310 nan 0.000 0.484 121 V N 5.289 124.862 119.914 -0.568 0.000 2.328 121 V HA 0.457 4.577 4.120 0.000 0.000 0.278 121 V C -1.090 174.792 176.094 -0.353 0.000 1.021 121 V CA -0.475 61.587 62.300 -0.397 0.000 0.838 121 V CB -0.013 31.693 31.823 -0.195 0.000 0.999 121 V HN 0.680 nan 8.190 nan 0.000 0.447 122 F N 6.716 126.685 119.950 0.031 0.000 2.443 122 F HA 0.651 5.178 4.527 0.000 0.000 0.335 122 F C -1.994 173.837 175.800 0.052 0.000 1.104 122 F CA -3.274 54.748 58.000 0.037 0.000 1.013 122 F CB 1.538 40.561 39.000 0.038 0.000 1.136 122 F HN 0.275 nan 8.300 nan 0.000 0.470 123 P HA 0.308 nan 4.420 nan 0.000 0.281 123 P C -0.991 176.414 177.300 0.174 0.000 1.249 123 P CA -0.315 62.899 63.100 0.190 0.000 0.810 123 P CB 1.482 33.279 31.700 0.161 0.000 1.008 124 L N 1.801 123.127 121.223 0.173 0.000 2.283 124 L HA 0.513 4.853 4.340 0.000 0.000 0.281 124 L C 0.597 177.531 176.870 0.107 0.000 1.033 124 L CA -0.821 54.098 54.840 0.132 0.000 0.848 124 L CB 1.041 43.183 42.059 0.138 0.000 1.226 124 L HN 0.372 nan 8.230 nan 0.000 0.429 125 A N 5.126 127.995 122.820 0.081 0.000 2.328 125 A HA 0.721 5.041 4.320 0.000 0.000 0.284 125 A C -1.990 175.618 177.584 0.040 0.000 1.160 125 A CA -1.109 50.967 52.037 0.065 0.000 0.818 125 A CB 0.127 19.163 19.000 0.061 0.000 1.087 125 A HN 0.454 nan 8.150 nan 0.000 0.504 126 P HA 0.125 nan 4.420 nan 0.000 0.293 126 P C 0.395 177.704 177.300 0.015 0.000 1.285 126 P CA -0.233 62.874 63.100 0.011 0.000 0.775 126 P CB 0.180 31.880 31.700 0.001 0.000 1.351 127 S N -1.564 114.141 115.700 0.009 0.000 2.661 127 S HA 0.499 4.969 4.470 0.000 0.000 0.265 127 S C 0.205 174.813 174.600 0.013 0.000 1.225 127 S CA -0.302 57.904 58.200 0.010 0.000 0.986 127 S CB 0.502 63.706 63.200 0.006 0.000 1.008 127 S HN 0.398 nan 8.310 nan 0.000 0.565 135 T N 0.686 115.235 114.554 -0.009 0.000 2.949 135 T HA 0.784 5.134 4.350 0.000 0.000 0.300 135 T C -0.271 174.416 174.700 -0.022 0.000 0.988 135 T CA 0.305 62.394 62.100 -0.018 0.000 0.993 135 T CB 1.727 70.584 68.868 -0.018 0.000 0.984 135 T HN 1.227 nan 8.240 nan 0.000 0.442 136 A N 2.445 125.246 122.820 -0.031 0.000 2.294 136 A HA 1.017 5.337 4.320 0.000 0.000 0.330 136 A C 0.059 177.600 177.584 -0.072 0.000 1.133 136 A CA -0.830 51.184 52.037 -0.038 0.000 0.836 136 A CB 0.969 19.952 19.000 -0.029 0.000 1.190 136 A HN 1.252 nan 8.150 nan 0.000 0.492 137 A N 0.034 122.812 122.820 -0.069 0.000 2.387 137 A HA 0.915 5.235 4.320 0.000 0.000 0.303 137 A C -0.894 176.625 177.584 -0.108 0.000 1.145 137 A CA -0.373 51.603 52.037 -0.102 0.000 0.801 137 A CB 1.012 19.983 19.000 -0.048 0.000 1.342 137 A HN 2.124 nan 8.150 nan 0.000 0.440 138 L N -3.063 118.067 121.223 -0.155 0.000 2.775 138 L HA 1.011 5.351 4.340 0.000 0.000 0.263 138 L C -0.167 176.663 176.870 -0.067 0.000 1.017 138 L CA 0.231 55.010 54.840 -0.102 0.000 0.891 138 L CB 1.139 43.107 42.059 -0.151 0.000 1.482 138 L HN 1.587 nan 8.230 nan 0.000 0.410 139 G N -1.344 107.551 108.800 0.158 0.000 2.570 139 G HA2 0.621 4.581 3.960 0.000 0.000 0.310 139 G HA3 0.621 4.581 3.960 0.000 0.000 0.310 139 G C -1.959 173.234 174.900 0.488 0.000 1.266 139 G CA -0.280 45.076 45.100 0.428 0.000 0.825 139 G HN 0.831 nan 8.290 nan 0.000 0.483 140 c N -0.476 118.366 118.600 0.404 0.000 2.609 140 c HA 0.677 5.247 4.570 0.000 0.000 0.313 140 c C -0.793 173.402 174.090 0.174 0.000 1.175 140 c CA -0.555 55.894 56.329 0.200 0.000 1.434 140 c CB 0.855 43.366 42.510 0.001 0.000 2.005 140 c HN 0.745 nan 8.230 nan 0.000 0.471 141 L N 4.838 126.152 121.223 0.153 0.000 2.277 141 L HA 0.594 4.934 4.340 0.000 0.000 0.284 141 L C -0.482 176.430 176.870 0.070 0.000 1.028 141 L CA 0.121 55.050 54.840 0.148 0.000 0.835 141 L CB 0.903 43.081 42.059 0.199 0.000 1.215 141 L HN 0.510 nan 8.230 nan 0.000 0.425 142 V N 5.924 125.882 119.914 0.072 0.000 2.372 142 V HA 0.340 4.460 4.120 0.000 0.000 0.261 142 V C 0.344 176.507 176.094 0.115 0.000 1.055 142 V CA -0.360 61.965 62.300 0.040 0.000 0.930 142 V CB 0.388 32.249 31.823 0.064 0.000 1.031 142 V HN 0.729 nan 8.190 nan 0.000 0.479 143 K N 3.140 123.545 120.400 0.009 0.000 2.318 143 K HA 0.447 4.767 4.320 0.000 0.000 0.249 143 K C -0.901 175.717 176.600 0.030 0.000 0.942 143 K CA -0.635 55.678 56.287 0.043 0.000 0.808 143 K CB 1.204 33.758 32.500 0.091 0.000 1.189 143 K HN 0.622 nan 8.250 nan 0.000 0.428 144 D N 2.082 122.489 120.400 0.012 0.000 2.990 144 D HA -0.214 4.426 4.640 0.000 0.000 0.245 144 D C -1.342 174.999 176.300 0.070 0.000 1.120 144 D CA 1.265 55.269 54.000 0.007 0.000 0.838 144 D CB -1.405 39.413 40.800 0.030 0.000 1.000 144 D HN 0.523 nan 8.370 nan 0.000 0.420 145 Y N -1.322 119.002 120.300 0.040 0.000 2.609 145 Y HA 0.826 5.376 4.550 0.000 0.000 0.342 145 Y C -1.181 174.887 175.900 0.280 0.000 1.058 145 Y CA -1.684 56.432 58.100 0.027 0.000 1.055 145 Y CB 1.804 40.106 38.460 -0.262 0.000 1.292 145 Y HN 0.004 nan 8.280 nan 0.000 0.476 146 F N 2.641 122.833 119.950 0.403 0.000 2.704 146 F HA 0.578 5.105 4.527 0.000 0.000 0.312 146 F C -3.103 172.947 175.800 0.416 0.000 1.108 146 F CA -1.832 56.421 58.000 0.423 0.000 1.005 146 F CB 2.080 41.215 39.000 0.224 0.000 1.277 146 F HN 0.451 nan 8.300 nan 0.000 0.445 147 P HA 0.208 nan 4.420 nan 0.000 0.282 147 P C -0.853 176.425 177.300 -0.037 0.000 1.287 147 P CA -0.198 62.477 63.100 -0.708 0.000 0.792 147 P CB 0.942 32.230 31.700 -0.686 0.000 1.163 148 E N 0.417 120.482 120.200 -0.224 0.000 2.422 148 E HA 0.138 4.488 4.350 0.000 0.000 0.260 148 E C -1.823 174.706 176.600 -0.118 0.000 1.108 148 E CA -0.668 55.654 56.400 -0.131 0.000 0.943 148 E CB -0.281 29.218 29.700 -0.335 0.000 0.961 148 E HN 0.428 nan 8.360 nan 0.000 0.443 149 P HA 0.258 nan 4.420 nan 0.000 0.292 149 P C -0.970 176.282 177.300 -0.080 0.000 1.308 149 P CA -0.646 62.412 63.100 -0.070 0.000 0.933 149 P CB 1.612 33.271 31.700 -0.068 0.000 1.217 150 V N 1.045 120.860 119.914 -0.165 0.000 2.713 150 V HA 0.699 4.819 4.120 0.000 0.000 0.307 150 V C -0.457 175.574 176.094 -0.105 0.000 1.052 150 V CA -0.206 61.967 62.300 -0.211 0.000 0.967 150 V CB 1.577 33.103 31.823 -0.495 0.000 1.019 150 V HN 0.888 nan 8.190 nan 0.000 0.459 151 T N 3.248 117.748 114.554 -0.091 0.000 2.841 151 T HA 0.743 5.093 4.350 0.000 0.000 0.285 151 T C -0.913 173.741 174.700 -0.076 0.000 0.991 151 T CA -0.623 61.440 62.100 -0.061 0.000 0.966 151 T CB 1.242 70.081 68.868 -0.048 0.000 0.962 151 T HN 0.616 nan 8.240 nan 0.000 0.438 152 V N 2.951 122.828 119.914 -0.062 0.000 2.581 152 V HA 0.902 5.022 4.120 0.000 0.000 0.303 152 V C 0.246 176.288 176.094 -0.087 0.000 1.041 152 V CA -0.747 61.488 62.300 -0.109 0.000 0.907 152 V CB 1.506 33.277 31.823 -0.088 0.000 0.994 152 V HN 1.276 nan 8.190 nan 0.000 0.442 153 S N 1.834 117.432 115.700 -0.170 0.000 2.607 153 S HA 0.764 5.234 4.470 0.000 0.000 0.273 153 S C -1.955 172.521 174.600 -0.207 0.000 1.148 153 S CA -0.861 57.295 58.200 -0.072 0.000 0.833 153 S CB 1.595 64.787 63.200 -0.015 0.000 1.130 153 S HN 0.540 nan 8.310 nan 0.000 0.470 154 W N 1.465 122.782 121.300 0.028 0.000 2.532 154 W HA 0.543 5.203 4.660 0.000 0.000 0.321 154 W C 0.004 176.552 176.519 0.048 0.000 1.037 154 W CA -0.249 57.128 57.345 0.054 0.000 1.220 154 W CB 0.884 30.391 29.460 0.079 0.000 1.361 154 W HN 0.870 nan 8.180 nan 0.000 0.468 155 N N 1.701 120.537 118.700 0.228 0.000 2.735 155 N HA -0.249 4.491 4.740 0.000 0.000 0.248 155 N C 0.099 175.655 175.510 0.077 0.000 1.083 155 N CA 1.617 54.746 53.050 0.133 0.000 0.703 155 N CB -1.933 36.636 38.487 0.136 0.000 1.005 155 N HN 0.533 nan 8.380 nan 0.000 0.550 156 S N -2.998 112.731 115.700 0.049 0.000 3.641 156 S HA -0.087 4.383 4.470 0.000 0.000 0.346 156 S C 1.427 176.050 174.600 0.038 0.000 1.074 156 S CA 1.692 59.907 58.200 0.025 0.000 1.026 156 S CB -1.617 61.590 63.200 0.013 0.000 0.908 156 S HN 1.710 nan 8.310 nan 0.000 0.479 157 G N -0.067 108.771 108.800 0.064 0.000 2.279 157 G HA2 -0.102 3.858 3.960 0.000 0.000 0.223 157 G HA3 -0.102 3.858 3.960 0.000 0.000 0.223 157 G C 1.065 176.005 174.900 0.065 0.000 1.015 157 G CA 0.919 46.056 45.100 0.061 0.000 0.621 157 G HN 1.754 nan 8.290 nan 0.000 0.506 158 A N -0.489 122.370 122.820 0.065 0.000 1.958 158 A HA 0.243 4.563 4.320 0.000 0.000 0.221 158 A C 1.439 179.064 177.584 0.068 0.000 1.178 158 A CA 2.104 54.174 52.037 0.056 0.000 0.642 158 A CB -0.153 18.876 19.000 0.049 0.000 0.816 158 A HN 1.507 nan 8.150 nan 0.000 0.453 159 L N 0.543 121.834 121.223 0.113 0.000 2.295 159 L HA 0.454 4.794 4.340 0.000 0.000 0.281 159 L C 0.930 177.859 176.870 0.098 0.000 1.018 159 L CA 0.768 55.673 54.840 0.108 0.000 0.841 159 L CB 1.117 43.271 42.059 0.158 0.000 1.218 159 L HN 0.373 nan 8.230 nan 0.000 0.424 160 T N -0.467 114.112 114.554 0.042 0.000 3.151 160 T HA 0.144 4.494 4.350 0.000 0.000 0.239 160 T C 0.863 175.539 174.700 -0.040 0.000 0.979 160 T CA 0.396 62.507 62.100 0.018 0.000 1.194 160 T CB -0.350 68.525 68.868 0.012 0.000 0.982 160 T HN 0.446 nan 8.240 nan 0.000 0.428 161 S N 1.060 116.735 115.700 -0.043 0.000 2.596 161 S HA 0.399 4.869 4.470 0.000 0.000 0.298 161 S C 1.532 176.065 174.600 -0.112 0.000 1.255 161 S CA 0.910 59.068 58.200 -0.070 0.000 1.083 161 S CB -0.719 62.455 63.200 -0.044 0.000 0.837 161 S HN 1.378 nan 8.310 nan 0.000 0.499 162 G N 3.025 111.725 108.800 -0.167 0.000 2.195 162 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 162 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 162 G C 0.148 174.860 174.900 -0.313 0.000 0.984 162 G CA 0.008 44.982 45.100 -0.211 0.000 0.633 162 G HN 0.863 nan 8.290 nan 0.000 0.525 163 V N 1.816 121.543 119.914 -0.313 0.000 2.834 163 V HA 0.559 4.679 4.120 0.000 0.000 0.301 163 V C 0.334 176.173 176.094 -0.425 0.000 1.066 163 V CA -0.313 61.819 62.300 -0.280 0.000 1.052 163 V CB 1.467 33.227 31.823 -0.106 0.000 1.021 163 V HN 0.366 nan 8.190 nan 0.000 0.480 164 H N 1.339 120.340 119.070 -0.115 0.000 3.177 164 H HA 0.280 4.836 4.556 0.000 0.000 0.314 164 H C -0.600 174.553 175.328 -0.291 0.000 1.059 164 H CA -0.411 55.480 56.048 -0.261 0.000 1.515 164 H CB 1.600 31.118 29.762 -0.407 0.000 1.672 164 H HN 0.590 nan 8.280 nan 0.000 0.514 165 T N 4.533 119.043 114.554 -0.074 0.000 2.743 165 T HA 0.256 4.606 4.350 0.000 0.000 0.293 165 T C 0.533 175.184 174.700 -0.082 0.000 0.945 165 T CA -0.280 61.818 62.100 -0.004 0.000 1.030 165 T CB 0.158 69.067 68.868 0.067 0.000 0.912 165 T HN 0.162 nan 8.240 nan 0.000 0.483 166 F N 3.747 123.774 119.950 0.128 0.000 2.389 166 F HA 0.347 4.874 4.527 0.000 0.000 0.337 166 F C -1.653 174.204 175.800 0.095 0.000 1.112 166 F CA -2.457 55.604 58.000 0.102 0.000 1.192 166 F CB 0.269 39.323 39.000 0.091 0.000 1.185 166 F HN 0.340 nan 8.300 nan 0.000 0.552 167 P HA 0.052 nan 4.420 nan 0.000 0.263 167 P C -0.875 176.549 177.300 0.206 0.000 1.195 167 P CA -0.126 63.091 63.100 0.195 0.000 0.762 167 P CB 0.278 32.078 31.700 0.167 0.000 0.799 168 A N 3.844 126.772 122.820 0.181 0.000 2.567 168 A HA 0.281 4.601 4.320 0.000 0.000 0.240 168 A C 0.523 178.245 177.584 0.230 0.000 1.053 168 A CA -0.081 52.081 52.037 0.207 0.000 0.755 168 A CB -0.416 18.680 19.000 0.160 0.000 0.978 168 A HN 0.506 nan 8.150 nan 0.000 0.507 169 V N 2.551 122.593 119.914 0.213 0.000 2.612 169 V HA 0.617 4.737 4.120 0.000 0.000 0.301 169 V C 0.129 176.324 176.094 0.169 0.000 1.046 169 V CA -1.073 61.331 62.300 0.173 0.000 0.946 169 V CB 1.470 33.339 31.823 0.077 0.000 1.003 169 V HN 0.819 nan 8.190 nan 0.000 0.459 170 L N 4.285 125.547 121.223 0.065 0.000 2.283 170 L HA 0.405 4.745 4.340 0.000 0.000 0.287 170 L C 0.524 177.299 176.870 -0.157 0.000 1.073 170 L CA -0.129 54.571 54.840 -0.233 0.000 0.822 170 L CB 0.878 42.804 42.059 -0.221 0.000 1.186 170 L HN 0.892 nan 8.230 nan 0.000 0.436 171 Q N 1.588 121.276 119.800 -0.186 0.000 2.443 171 Q HA 0.058 4.398 4.340 0.000 0.000 0.232 171 Q C 1.391 177.321 176.000 -0.116 0.000 1.026 171 Q CA 0.154 55.888 55.803 -0.116 0.000 0.924 171 Q CB 1.098 29.775 28.738 -0.101 0.000 1.256 171 Q HN 0.812 nan 8.270 nan 0.000 0.519 172 S N -0.220 115.434 115.700 -0.077 0.000 2.419 172 S HA -0.205 4.265 4.470 0.000 0.000 0.235 172 S C 1.761 176.313 174.600 -0.079 0.000 1.019 172 S CA 1.443 59.603 58.200 -0.068 0.000 0.982 172 S CB -0.389 62.783 63.200 -0.047 0.000 0.789 172 S HN 0.691 nan 8.310 nan 0.000 0.490 173 S N 0.937 116.586 115.700 -0.085 0.000 2.474 173 S HA 0.323 4.793 4.470 0.000 0.000 0.235 173 S C 1.799 176.324 174.600 -0.126 0.000 0.997 173 S CA 0.669 58.816 58.200 -0.089 0.000 0.949 173 S CB -0.758 62.399 63.200 -0.072 0.000 0.766 173 S HN 1.284 nan 8.310 nan 0.000 0.517 174 G N 0.487 109.188 108.800 -0.165 0.000 2.213 174 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 174 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 174 G C -0.078 174.653 174.900 -0.281 0.000 0.991 174 G CA 0.072 45.039 45.100 -0.221 0.000 0.629 174 G HN 0.505 nan 8.290 nan 0.000 0.517 175 L N 0.362 121.446 121.223 -0.231 0.000 2.334 175 L HA 0.686 5.026 4.340 0.000 0.000 0.275 175 L C 0.617 177.292 176.870 -0.325 0.000 1.036 175 L CA -1.474 53.252 54.840 -0.190 0.000 0.807 175 L CB 0.853 42.855 42.059 -0.095 0.000 1.231 175 L HN 0.084 nan 8.230 nan 0.000 0.438 176 Y N 0.519 120.643 120.300 -0.293 0.000 2.298 176 Y HA 0.428 4.978 4.550 0.000 0.000 0.329 176 Y C 0.651 176.202 175.900 -0.581 0.000 1.293 176 Y CA -0.031 57.787 58.100 -0.469 0.000 1.388 176 Y CB 1.579 39.641 38.460 -0.664 0.000 1.309 176 Y HN 0.568 nan 8.280 nan 0.000 0.544 177 S N 2.172 117.804 115.700 -0.114 0.000 2.535 177 S HA 0.717 5.187 4.470 0.000 0.000 0.272 177 S C -1.851 172.832 174.600 0.138 0.000 1.149 177 S CA -0.815 57.387 58.200 0.003 0.000 0.888 177 S CB 0.684 63.895 63.200 0.019 0.000 1.110 177 S HN 0.707 nan 8.310 nan 0.000 0.463 178 L N 0.519 121.879 121.223 0.228 0.000 2.322 178 L HA 1.033 5.373 4.340 0.000 0.000 0.252 178 L C -0.670 176.328 176.870 0.214 0.000 1.055 178 L CA -0.626 54.351 54.840 0.229 0.000 0.849 178 L CB 1.270 43.493 42.059 0.274 0.000 1.446 178 L HN 0.595 nan 8.230 nan 0.000 0.416 179 S N -0.321 115.540 115.700 0.268 0.000 2.536 179 S HA 0.746 5.216 4.470 0.000 0.000 0.287 179 S C -0.997 173.857 174.600 0.422 0.000 1.101 179 S CA -0.605 57.770 58.200 0.292 0.000 0.950 179 S CB 1.630 64.967 63.200 0.230 0.000 1.056 179 S HN 0.830 nan 8.310 nan 0.000 0.481 180 S N 1.910 117.823 115.700 0.356 0.000 2.478 180 S HA 0.764 5.234 4.470 0.000 0.000 0.312 180 S C -0.518 174.380 174.600 0.496 0.000 1.094 180 S CA -0.590 57.849 58.200 0.399 0.000 1.081 180 S CB 0.324 63.735 63.200 0.353 0.000 1.007 180 S HN 0.711 nan 8.310 nan 0.000 0.475 181 V N 2.551 122.686 119.914 0.368 0.000 2.960 181 V HA 0.973 5.093 4.120 0.000 0.000 0.315 181 V C -0.532 175.540 176.094 -0.037 0.000 1.087 181 V CA -0.785 61.641 62.300 0.210 0.000 0.982 181 V CB 1.515 33.484 31.823 0.242 0.000 1.039 181 V HN 0.650 nan 8.190 nan 0.000 0.437 182 V N 2.388 122.124 119.914 -0.297 0.000 2.808 182 V HA 0.797 4.917 4.120 0.000 0.000 0.308 182 V C -0.025 175.877 176.094 -0.321 0.000 1.099 182 V CA 0.509 62.563 62.300 -0.410 0.000 0.920 182 V CB 2.547 33.888 31.823 -0.802 0.000 1.014 182 V HN 1.443 nan 8.190 nan 0.000 0.425 183 T N 3.818 118.252 114.554 -0.201 0.000 2.867 183 T HA 0.847 5.197 4.350 0.000 0.000 0.282 183 T C -0.451 174.144 174.700 -0.175 0.000 1.000 183 T CA -0.184 61.822 62.100 -0.156 0.000 1.042 183 T CB 1.391 70.221 68.868 -0.063 0.000 0.973 183 T HN 1.733 nan 8.240 nan 0.000 0.465 184 V N -1.291 118.523 119.914 -0.167 0.000 3.120 184 V HA 0.700 4.820 4.120 0.000 0.000 0.303 184 V C -3.296 172.763 176.094 -0.058 0.000 1.238 184 V CA -2.985 59.244 62.300 -0.118 0.000 1.008 184 V CB 1.355 33.068 31.823 -0.182 0.000 1.064 184 V HN 0.665 nan 8.190 nan 0.000 0.434 185 P HA 0.144 nan 4.420 nan 0.000 0.261 185 P C 0.848 178.158 177.300 0.017 0.000 1.183 185 P CA 0.572 63.676 63.100 0.007 0.000 0.761 185 P CB 0.655 32.368 31.700 0.022 0.000 0.785 186 S N 0.570 116.274 115.700 0.007 0.000 2.720 186 S HA -0.048 4.422 4.470 0.000 0.000 0.222 186 S C 1.284 175.898 174.600 0.023 0.000 0.958 186 S CA 0.682 58.889 58.200 0.013 0.000 0.943 186 S CB -0.811 62.391 63.200 0.004 0.000 0.779 186 S HN 0.493 nan 8.310 nan 0.000 0.526 187 S N 1.718 117.434 115.700 0.027 0.000 2.506 187 S HA 0.011 4.481 4.470 0.000 0.000 0.230 187 S C 1.842 176.466 174.600 0.040 0.000 1.066 187 S CA 0.397 58.614 58.200 0.028 0.000 0.940 187 S CB -0.807 62.405 63.200 0.020 0.000 0.818 187 S HN 0.630 nan 8.310 nan 0.000 0.518 188 S N 1.846 117.578 115.700 0.053 0.000 2.522 188 S HA 0.222 4.692 4.470 0.000 0.000 0.227 188 S C 0.873 175.551 174.600 0.130 0.000 0.986 188 S CA -0.398 57.845 58.200 0.072 0.000 0.929 188 S CB -0.754 62.491 63.200 0.076 0.000 0.769 188 S HN 0.488 nan 8.310 nan 0.000 0.529 189 L N 2.593 123.896 121.223 0.133 0.000 2.483 189 L HA 0.351 4.691 4.340 0.000 0.000 0.276 189 L C 1.371 178.307 176.870 0.111 0.000 1.213 189 L CA 2.029 56.961 54.840 0.154 0.000 0.843 189 L CB -0.627 41.477 42.059 0.075 0.000 1.107 189 L HN 0.640 nan 8.230 nan 0.000 0.487 190 G N 2.904 111.779 108.800 0.125 0.000 2.180 190 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 190 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 190 G C 0.521 175.454 174.900 0.054 0.000 0.989 190 G CA 0.832 45.981 45.100 0.081 0.000 0.692 190 G HN 1.161 nan 8.290 nan 0.000 0.526 191 T N -3.874 110.707 114.554 0.046 0.000 3.475 191 T HA 0.549 4.899 4.350 0.000 0.000 0.310 191 T C -0.211 174.474 174.700 -0.026 0.000 0.963 191 T CA 0.541 62.649 62.100 0.013 0.000 0.985 191 T CB 0.922 69.797 68.868 0.012 0.000 1.198 191 T HN 0.700 nan 8.240 nan 0.000 0.508 192 Q N 1.361 121.128 119.800 -0.056 0.000 2.315 192 Q HA 0.508 4.848 4.340 0.000 0.000 0.273 192 Q C -1.229 174.604 176.000 -0.279 0.000 1.053 192 Q CA -0.192 55.483 55.803 -0.213 0.000 0.817 192 Q CB 1.885 30.409 28.738 -0.356 0.000 1.326 192 Q HN 0.184 nan 8.270 nan 0.000 0.423 193 T N 4.296 118.699 114.554 -0.252 0.000 2.784 193 T HA 0.201 4.551 4.350 0.000 0.000 0.291 193 T C -0.982 173.552 174.700 -0.276 0.000 0.942 193 T CA 0.561 62.568 62.100 -0.156 0.000 1.161 193 T CB -0.151 68.672 68.868 -0.075 0.000 0.885 193 T HN 0.337 nan 8.240 nan 0.000 0.534 194 Y N 3.964 124.341 120.300 0.130 0.000 2.555 194 Y HA 0.443 4.993 4.550 0.000 0.000 0.326 194 Y C 0.428 176.517 175.900 0.314 0.000 0.984 194 Y CA -1.639 56.599 58.100 0.230 0.000 1.298 194 Y CB 0.365 38.931 38.460 0.178 0.000 1.094 194 Y HN 0.564 nan 8.280 nan 0.000 0.500 195 I N 1.003 121.819 120.570 0.409 0.000 2.378 195 I HA 0.690 4.860 4.170 0.000 0.000 0.291 195 I C -0.084 176.050 176.117 0.030 0.000 0.992 195 I CA -0.993 60.427 61.300 0.200 0.000 1.154 195 I CB 1.147 39.196 38.000 0.082 0.000 1.315 195 I HN 0.517 nan 8.210 nan 0.000 0.448 196 c N 3.600 121.937 118.600 -0.439 0.000 2.370 196 c HA 0.617 5.187 4.570 0.000 0.000 0.354 196 c C -0.190 173.603 174.090 -0.496 0.000 1.218 196 c CA -0.507 55.197 56.329 -1.041 0.000 2.154 196 c CB 0.102 41.547 42.510 -1.776 0.000 2.391 196 c HN 0.926 nan 8.230 nan 0.000 0.540 197 N N 2.009 120.449 118.700 -0.433 0.000 2.564 197 N HA 0.501 5.241 4.740 0.000 0.000 0.248 197 N C -1.010 174.370 175.510 -0.216 0.000 0.986 197 N CA -0.480 52.428 53.050 -0.236 0.000 0.921 197 N CB 1.653 40.053 38.487 -0.146 0.000 1.136 197 N HN 0.628 nan 8.380 nan 0.000 0.509 198 V N 1.936 121.735 119.914 -0.191 0.000 2.509 198 V HA 0.384 4.504 4.120 0.000 0.000 0.284 198 V C 0.002 176.028 176.094 -0.114 0.000 1.047 198 V CA -0.466 61.738 62.300 -0.159 0.000 0.952 198 V CB 1.139 32.864 31.823 -0.163 0.000 0.988 198 V HN 0.668 nan 8.190 nan 0.000 0.469 199 N N 2.031 120.673 118.700 -0.096 0.000 2.260 199 N HA 0.355 5.095 4.740 0.000 0.000 0.293 199 N C -1.370 174.125 175.510 -0.025 0.000 1.058 199 N CA -0.518 52.497 53.050 -0.059 0.000 0.824 199 N CB 1.798 40.250 38.487 -0.058 0.000 1.551 199 N HN 0.866 nan 8.380 nan 0.000 0.475 200 H N 3.252 122.236 119.070 -0.143 0.000 3.036 200 H HA 0.186 4.742 4.556 0.000 0.000 0.295 200 H C 0.400 175.665 175.328 -0.106 0.000 1.124 200 H CA -0.305 55.644 56.048 -0.165 0.000 1.507 200 H CB 1.006 30.651 29.762 -0.196 0.000 1.591 200 H HN 0.591 nan 8.280 nan 0.000 0.510 201 K N 3.243 123.487 120.400 -0.260 0.000 2.020 201 K HA -0.098 4.222 4.320 0.000 0.000 0.212 201 K C -1.206 175.228 176.600 -0.276 0.000 1.050 201 K CA 1.237 57.396 56.287 -0.214 0.000 0.929 201 K CB -1.113 31.289 32.500 -0.164 0.000 0.714 201 K HN 0.363 nan 8.250 nan 0.000 0.443 202 P HA -0.160 nan 4.420 nan 0.000 0.220 202 P C 0.881 178.077 177.300 -0.173 0.000 1.144 202 P CA 1.672 64.566 63.100 -0.344 0.000 0.800 202 P CB 0.012 31.437 31.700 -0.459 0.000 0.772 203 S N -3.226 112.397 115.700 -0.128 0.000 2.539 203 S HA 0.133 4.603 4.470 0.000 0.000 0.221 203 S C 0.505 175.124 174.600 0.031 0.000 0.987 203 S CA -0.274 57.968 58.200 0.069 0.000 0.929 203 S CB -1.108 62.254 63.200 0.270 0.000 0.832 203 S HN 0.098 nan 8.310 nan 0.000 0.492 204 N N 1.295 119.983 118.700 -0.021 0.000 2.740 204 N HA -0.126 4.614 4.740 0.000 0.000 0.248 204 N C -1.171 174.342 175.510 0.005 0.000 1.062 204 N CA 0.856 53.896 53.050 -0.017 0.000 0.704 204 N CB -1.676 36.802 38.487 -0.015 0.000 0.968 204 N HN 0.448 nan 8.380 nan 0.000 0.547 205 T N 0.577 115.147 114.554 0.027 0.000 2.771 205 T HA 0.400 4.750 4.350 0.000 0.000 0.281 205 T C 0.175 174.872 174.700 -0.004 0.000 0.982 205 T CA -0.587 61.524 62.100 0.018 0.000 0.978 205 T CB 2.087 70.974 68.868 0.031 0.000 0.930 205 T HN 0.215 nan 8.240 nan 0.000 0.447 206 K N 2.599 122.987 120.400 -0.020 0.000 2.413 206 K HA 0.648 4.968 4.320 0.000 0.000 0.257 206 K C -1.686 174.889 176.600 -0.041 0.000 0.946 206 K CA -0.669 55.596 56.287 -0.037 0.000 0.823 206 K CB 1.244 33.723 32.500 -0.035 0.000 1.109 206 K HN 0.386 nan 8.250 nan 0.000 0.427 207 V N 4.069 123.948 119.914 -0.059 0.000 2.482 207 V HA 0.238 4.358 4.120 0.000 0.000 0.295 207 V C -1.334 174.713 176.094 -0.078 0.000 1.026 207 V CA -0.882 61.382 62.300 -0.059 0.000 0.856 207 V CB 1.811 33.597 31.823 -0.061 0.000 1.001 207 V HN 0.837 nan 8.190 nan 0.000 0.424 208 D N 4.260 124.621 120.400 -0.065 0.000 2.396 208 D HA 0.355 4.995 4.640 0.000 0.000 0.225 208 D C -0.103 176.161 176.300 -0.059 0.000 1.121 208 D CA -0.322 53.631 54.000 -0.079 0.000 0.853 208 D CB 1.491 42.257 40.800 -0.057 0.000 1.043 208 D HN 0.279 nan 8.370 nan 0.000 0.500 209 K N 1.585 121.935 120.400 -0.082 0.000 2.183 209 K HA 0.227 4.547 4.320 0.000 0.000 0.274 209 K C -0.369 176.230 176.600 -0.003 0.000 1.009 209 K CA -0.712 55.554 56.287 -0.035 0.000 0.888 209 K CB 0.998 33.476 32.500 -0.036 0.000 1.078 209 K HN 0.064 nan 8.250 nan 0.000 0.459 210 K N 4.226 124.656 120.400 0.050 0.000 2.253 210 K HA 0.262 4.582 4.320 0.000 0.000 0.277 210 K C -1.154 175.531 176.600 0.143 0.000 1.053 210 K CA -0.681 55.668 56.287 0.104 0.000 0.892 210 K CB 0.814 33.364 32.500 0.083 0.000 1.102 210 K HN 0.378 nan 8.250 nan 0.000 0.469 211 V N 4.686 124.735 119.914 0.224 0.000 2.407 211 V HA 0.275 4.395 4.120 0.000 0.000 0.278 211 V C -0.263 175.955 176.094 0.207 0.000 1.037 211 V CA -0.479 61.957 62.300 0.227 0.000 0.900 211 V CB 1.050 33.060 31.823 0.313 0.000 0.983 211 V HN 0.837 nan 8.190 nan 0.000 0.459 212 E N 5.808 126.096 120.200 0.148 0.000 2.336 212 E HA 0.497 4.847 4.350 0.000 0.000 0.267 212 E C -2.754 173.902 176.600 0.093 0.000 0.906 212 E CA -2.108 54.366 56.400 0.123 0.000 0.781 212 E CB 2.506 32.264 29.700 0.097 0.000 1.261 212 E HN 0.449 nan 8.360 nan 0.000 0.436 213 P HA 0.249 nan 4.420 nan 0.000 0.273 213 P C -1.145 176.183 177.300 0.047 0.000 1.531 213 P CA -0.567 62.567 63.100 0.056 0.000 1.027 213 P CB 0.399 32.128 31.700 0.048 0.000 1.387 214 K N 1.608 122.034 120.400 0.044 0.000 2.156 214 K HA 0.721 5.041 4.320 0.000 0.000 0.250 214 K C 0.298 176.914 176.600 0.027 0.000 0.955 214 K CA -0.563 55.745 56.287 0.036 0.000 0.855 214 K CB 2.012 34.535 32.500 0.038 0.000 1.101 214 K HN 0.539 nan 8.250 nan 0.000 0.434 215 S N -0.956 114.757 115.700 0.022 0.000 2.543 215 S HA 0.509 4.980 4.470 0.000 0.000 0.274 215 S C -0.398 174.210 174.600 0.014 0.000 1.149 215 S CA -0.738 57.471 58.200 0.016 0.000 0.866 215 S CB 0.259 63.468 63.200 0.015 0.000 1.111 215 S HN 0.789 nan 8.310 nan 0.000 0.457 216 C N 0.000 119.306 119.300 0.011 0.000 2.653 216 C HA 0.000 4.460 4.460 0.000 0.000 0.325 216 C CA 0.000 59.024 59.018 0.009 0.000 1.963 216 C CB 0.000 27.745 27.740 0.009 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568