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 1jd2_1_S DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX GTILGIAGED FAVLAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDGKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNKYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.071 176.000 0.118 0.000 1.003 -9 Q CA 0.000 55.848 55.803 0.075 0.000 1.022 -9 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 -8 F N 3.539 123.485 119.950 -0.006 0.000 2.472 -8 F HA 0.296 4.823 4.527 -0.000 0.000 0.364 -8 F C -0.280 175.516 175.800 -0.007 0.000 1.090 -8 F CA 0.073 58.070 58.000 -0.005 0.000 1.188 -8 F CB 0.473 39.470 39.000 -0.004 0.000 1.105 -8 F HN 0.486 nan 8.300 nan 0.000 0.536 -7 N N 8.670 127.014 118.700 -0.593 0.000 2.621 -7 N HA 0.237 4.977 4.740 -0.000 0.000 0.237 -7 N C -1.960 173.052 175.510 -0.830 0.000 0.997 -7 N CA -1.719 51.029 53.050 -0.502 0.000 0.918 -7 N CB 1.305 39.640 38.487 -0.253 0.000 1.122 -7 N HN 0.393 nan 8.380 nan 0.000 0.510 -6 P HA -0.092 nan 4.420 nan 0.000 0.234 -6 P C -0.800 176.174 177.300 -0.544 0.000 1.162 -6 P CA 0.821 63.500 63.100 -0.702 0.000 0.759 -6 P CB -0.122 31.348 31.700 -0.383 0.000 0.813 -5 Y N -0.853 119.175 120.300 -0.454 0.000 2.630 -5 Y HA 0.680 5.230 4.550 -0.000 0.000 0.337 -5 Y C 1.164 176.464 175.900 -1.001 0.000 1.051 -5 Y CA -0.680 56.903 58.100 -0.861 0.000 1.121 -5 Y CB 1.900 39.965 38.460 -0.659 0.000 1.299 -5 Y HN -0.150 nan 8.280 nan 0.000 0.498 -4 G N -0.437 107.607 108.800 -1.260 0.000 2.870 -4 G HA2 0.472 4.432 3.960 -0.000 0.000 0.299 -4 G HA3 0.472 4.432 3.960 -0.000 0.000 0.299 -4 G C -2.196 172.400 174.900 -0.507 0.000 1.324 -4 G CA -0.548 44.149 45.100 -0.672 0.000 0.808 -4 G HN 0.411 nan 8.290 nan 0.000 0.535 -3 D N -1.108 119.169 120.400 -0.204 0.000 2.764 -3 D HA 0.270 4.910 4.640 -0.000 0.000 0.227 -3 D C -0.619 175.690 176.300 0.014 0.000 1.347 -3 D CA -0.540 53.413 54.000 -0.079 0.000 0.953 -3 D CB 1.387 42.127 40.800 -0.099 0.000 1.476 -3 D HN 0.189 nan 8.370 nan 0.000 0.585 -2 N N 1.651 120.406 118.700 0.092 0.000 2.251 -2 N HA 0.416 5.156 4.740 -0.000 0.000 0.217 -2 N C 0.797 176.346 175.510 0.066 0.000 1.124 -2 N CA 0.199 53.301 53.050 0.087 0.000 0.843 -2 N CB 1.035 39.595 38.487 0.121 0.000 1.024 -2 N HN 0.647 nan 8.380 nan 0.000 0.501 2 T N -0.055 114.510 114.554 0.019 0.000 2.886 2 T HA 0.654 5.004 4.350 -0.000 0.000 0.330 2 T C -0.517 174.242 174.700 0.098 0.000 1.488 2 T CA -0.184 61.905 62.100 -0.019 0.000 1.054 2 T CB 1.490 70.279 68.868 -0.131 0.000 1.348 2 T HN 1.313 nan 8.240 nan 0.000 0.489 3 I N -0.243 120.356 120.570 0.048 0.000 3.191 3 I HA 0.984 5.154 4.170 -0.000 0.000 0.313 3 I C -2.111 174.058 176.117 0.088 0.000 1.193 3 I CA -1.570 59.802 61.300 0.120 0.000 0.968 3 I CB 2.378 40.389 38.000 0.018 0.000 1.262 3 I HN 0.632 nan 8.210 nan 0.000 0.456 4 L N 1.662 122.968 121.223 0.137 0.000 2.549 4 L HA 0.883 5.223 4.340 -0.000 0.000 0.259 4 L C -1.117 175.809 176.870 0.094 0.000 0.934 4 L CA 0.234 55.139 54.840 0.108 0.000 0.865 4 L CB 2.116 44.291 42.059 0.194 0.000 1.352 4 L HN 0.960 nan 8.230 nan 0.000 0.410 5 G N 4.622 113.457 108.800 0.058 0.000 2.617 5 G HA2 0.765 4.725 3.960 -0.000 0.000 0.306 5 G HA3 0.765 4.725 3.960 -0.000 0.000 0.306 5 G C -1.603 173.319 174.900 0.036 0.000 1.360 5 G CA -0.444 44.687 45.100 0.052 0.000 0.983 5 G HN 0.621 nan 8.290 nan 0.000 0.496 6 I N 0.731 121.321 120.570 0.033 0.000 2.722 6 I HA 0.622 4.792 4.170 -0.000 0.000 0.295 6 I C -0.083 176.000 176.117 -0.058 0.000 1.161 6 I CA -1.013 60.292 61.300 0.008 0.000 1.032 6 I CB 2.617 40.639 38.000 0.035 0.000 1.244 6 I HN 0.630 nan 8.210 nan 0.000 0.421 7 A N 3.590 126.348 122.820 -0.102 0.000 2.331 7 A HA 0.884 5.204 4.320 -0.000 0.000 0.320 7 A C -0.110 177.256 177.584 -0.363 0.000 1.138 7 A CA -0.398 51.478 52.037 -0.268 0.000 0.790 7 A CB 1.231 20.114 19.000 -0.196 0.000 1.206 7 A HN 0.831 nan 8.150 nan 0.000 0.470 8 G N -0.118 108.092 108.800 -0.983 0.000 2.613 8 G HA2 0.444 4.404 3.960 -0.000 0.000 0.303 8 G HA3 0.444 4.404 3.960 -0.000 0.000 0.303 8 G C 0.569 175.150 174.900 -0.532 0.000 1.312 8 G CA 0.180 44.780 45.100 -0.833 0.000 1.036 8 G HN 0.845 nan 8.290 nan 0.000 0.513 9 E N -0.651 119.469 120.200 -0.132 0.000 2.130 9 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 9 E C 0.213 176.803 176.600 -0.017 0.000 0.998 9 E CA 1.741 58.076 56.400 -0.108 0.000 0.806 9 E CB 0.126 29.857 29.700 0.053 0.000 0.738 9 E HN 0.511 nan 8.360 nan 0.000 0.459 10 D N -1.288 119.214 120.400 0.170 0.000 3.100 10 D HA 0.145 4.785 4.640 -0.000 0.000 0.350 10 D C -0.464 176.040 176.300 0.341 0.000 1.310 10 D CA -0.458 53.646 54.000 0.174 0.000 0.741 10 D CB -0.873 40.011 40.800 0.139 0.000 1.248 10 D HN 0.223 nan 8.370 nan 0.000 0.527 11 F N -1.898 118.064 119.950 0.019 0.000 3.032 11 F HA 0.743 5.270 4.527 -0.000 0.000 0.331 11 F C -2.383 173.441 175.800 0.040 0.000 1.125 11 F CA -1.196 56.824 58.000 0.034 0.000 0.873 11 F CB 0.643 39.668 39.000 0.042 0.000 1.374 11 F HN 0.175 nan 8.300 nan 0.000 0.452 12 A N 0.738 123.580 122.820 0.035 0.000 2.610 12 A HA 0.891 5.211 4.320 -0.000 0.000 0.291 12 A C -1.470 176.187 177.584 0.120 0.000 1.086 12 A CA -0.271 51.715 52.037 -0.086 0.000 0.677 12 A CB 1.407 20.377 19.000 -0.051 0.000 1.278 12 A HN 2.288 nan 8.150 nan 0.000 0.414 13 V N -1.478 118.491 119.914 0.091 0.000 3.130 13 V HA 0.930 5.050 4.120 -0.000 0.000 0.310 13 V C -1.032 175.109 176.094 0.078 0.000 1.158 13 V CA -0.849 61.523 62.300 0.120 0.000 1.029 13 V CB 2.055 33.975 31.823 0.161 0.000 1.057 13 V HN 1.314 nan 8.190 nan 0.000 0.436 14 L N 1.833 123.094 121.223 0.064 0.000 2.580 14 L HA 0.843 5.183 4.340 -0.000 0.000 0.266 14 L C -0.587 176.295 176.870 0.021 0.000 0.955 14 L CA 0.023 54.891 54.840 0.047 0.000 0.886 14 L CB 1.294 43.376 42.059 0.039 0.000 1.263 14 L HN 1.311 nan 8.230 nan 0.000 0.406 15 A N 2.970 125.813 122.820 0.037 0.000 2.430 15 A HA 1.036 5.356 4.320 -0.000 0.000 0.300 15 A C -0.479 177.121 177.584 0.027 0.000 1.124 15 A CA -0.054 51.968 52.037 -0.024 0.000 0.766 15 A CB 2.117 21.073 19.000 -0.073 0.000 1.328 15 A HN 0.877 nan 8.150 nan 0.000 0.424 16 G N 0.272 109.022 108.800 -0.082 0.000 2.703 16 G HA2 0.533 4.493 3.960 -0.000 0.000 0.294 16 G HA3 0.533 4.493 3.960 -0.000 0.000 0.294 16 G C -1.416 173.444 174.900 -0.068 0.000 1.451 16 G CA -0.320 44.815 45.100 0.059 0.000 0.869 16 G HN 0.923 nan 8.290 nan 0.000 0.516 17 D N -0.691 119.809 120.400 0.167 0.000 2.371 17 D HA 0.284 4.924 4.640 -0.000 0.000 0.242 17 D C 0.360 176.672 176.300 0.021 0.000 1.218 17 D CA -0.096 53.969 54.000 0.109 0.000 0.945 17 D CB 0.932 41.901 40.800 0.282 0.000 1.137 17 D HN 0.185 nan 8.370 nan 0.000 0.464 18 T N -0.725 113.853 114.554 0.039 0.000 3.269 18 T HA 0.158 4.508 4.350 -0.000 0.000 0.269 18 T C 0.594 175.298 174.700 0.006 0.000 0.993 18 T CA -0.521 61.557 62.100 -0.036 0.000 0.909 18 T CB -0.061 68.816 68.868 0.015 0.000 1.115 18 T HN 0.345 nan 8.240 nan 0.000 0.543 19 R N 1.872 122.396 120.500 0.041 0.000 2.732 19 R HA 0.506 4.846 4.340 -0.000 0.000 0.278 19 R C -1.195 175.128 176.300 0.038 0.000 0.976 19 R CA -0.701 55.433 56.100 0.058 0.000 0.963 19 R CB 0.837 31.190 30.300 0.089 0.000 1.150 19 R HN 0.089 nan 8.270 nan 0.000 0.478 20 N N 4.405 123.131 118.700 0.044 0.000 2.533 20 N HA 0.232 4.972 4.740 -0.000 0.000 0.289 20 N C -1.237 174.305 175.510 0.054 0.000 1.103 20 N CA -0.453 52.622 53.050 0.043 0.000 0.877 20 N CB 1.190 39.695 38.487 0.030 0.000 1.419 20 N HN 0.593 nan 8.380 nan 0.000 0.517 21 I N -0.075 120.529 120.570 0.056 0.000 3.217 21 I HA 0.737 4.907 4.170 -0.000 0.000 0.308 21 I C -0.376 175.764 176.117 0.039 0.000 1.091 21 I CA -0.474 60.858 61.300 0.052 0.000 1.013 21 I CB 2.028 40.060 38.000 0.053 0.000 1.250 21 I HN 0.240 nan 8.210 nan 0.000 0.496 22 T N 2.164 116.733 114.554 0.026 0.000 3.335 22 T HA 0.330 4.680 4.350 -0.000 0.000 0.321 22 T C -0.758 173.926 174.700 -0.025 0.000 0.960 22 T CA -0.132 61.971 62.100 0.004 0.000 1.034 22 T CB 0.460 69.344 68.868 0.027 0.000 1.040 22 T HN 0.914 nan 8.240 nan 0.000 0.454 23 D N 1.470 121.812 120.400 -0.097 0.000 4.134 23 D HA -0.238 4.402 4.640 -0.000 0.000 0.141 23 D C 0.691 176.817 176.300 -0.290 0.000 0.779 23 D CA 1.862 55.733 54.000 -0.216 0.000 1.126 23 D CB -0.739 39.999 40.800 -0.103 0.000 0.523 23 D HN 0.719 nan 8.370 nan 0.000 0.513 24 Y N 0.651 120.966 120.300 0.025 0.000 2.458 24 Y HA 0.256 4.806 4.550 -0.000 0.000 0.254 24 Y C 1.293 177.213 175.900 0.033 0.000 1.120 24 Y CA 0.321 58.438 58.100 0.027 0.000 1.282 24 Y CB 0.686 39.158 38.460 0.020 0.000 1.109 24 Y HN -0.053 nan 8.280 nan 0.000 0.526 25 S N 0.787 116.578 115.700 0.152 0.000 2.632 25 S HA 0.382 4.852 4.470 -0.000 0.000 0.267 25 S C -0.268 174.385 174.600 0.088 0.000 1.276 25 S CA -0.478 57.789 58.200 0.111 0.000 0.998 25 S CB 1.129 64.380 63.200 0.086 0.000 0.953 25 S HN 0.050 nan 8.310 nan 0.000 0.547 26 I N 2.137 122.755 120.570 0.081 0.000 2.377 26 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 26 I C 0.492 176.648 176.117 0.065 0.000 0.987 26 I CA -0.556 60.789 61.300 0.074 0.000 1.185 26 I CB 1.534 39.580 38.000 0.077 0.000 1.341 26 I HN 0.594 nan 8.210 nan 0.000 0.455 27 N N 2.665 121.401 118.700 0.061 0.000 2.349 27 N HA 0.008 4.748 4.740 -0.000 0.000 0.180 27 N C 0.326 175.870 175.510 0.055 0.000 1.024 27 N CA 0.620 53.703 53.050 0.056 0.000 0.869 27 N CB 0.503 39.022 38.487 0.054 0.000 1.022 27 N HN 0.550 nan 8.380 nan 0.000 0.433 28 S N -0.544 115.190 115.700 0.056 0.000 2.543 28 S HA 0.374 4.844 4.470 -0.000 0.000 0.271 28 S C 0.038 174.681 174.600 0.072 0.000 1.148 28 S CA -0.720 57.516 58.200 0.060 0.000 0.914 28 S CB 1.476 64.701 63.200 0.042 0.000 1.096 28 S HN 0.051 nan 8.310 nan 0.000 0.471 29 R N 1.922 122.483 120.500 0.101 0.000 2.297 29 R HA 0.109 4.449 4.340 -0.000 0.000 0.197 29 R C -0.590 175.821 176.300 0.184 0.000 0.943 29 R CA 0.465 56.645 56.100 0.132 0.000 1.038 29 R CB 0.133 30.517 30.300 0.140 0.000 0.957 29 R HN 0.638 nan 8.270 nan 0.000 0.484 30 Y N 0.900 121.209 120.300 0.015 0.000 2.517 30 Y HA 0.239 4.789 4.550 -0.000 0.000 0.346 30 Y C -1.517 174.359 175.900 -0.040 0.000 1.113 30 Y CA -1.135 56.946 58.100 -0.032 0.000 1.295 30 Y CB 0.832 39.247 38.460 -0.074 0.000 1.094 30 Y HN -0.160 nan 8.280 nan 0.000 0.608 31 E N 6.353 126.288 120.200 -0.441 0.000 2.402 31 E HA 0.495 4.845 4.350 -0.000 0.000 0.244 31 E C -2.906 173.444 176.600 -0.417 0.000 0.945 31 E CA -2.274 53.911 56.400 -0.358 0.000 0.774 31 E CB 1.265 30.890 29.700 -0.125 0.000 1.296 31 E HN 0.288 nan 8.360 nan 0.000 0.414 32 P HA 0.030 nan 4.420 nan 0.000 0.267 32 P C -0.596 176.410 177.300 -0.490 0.000 1.201 32 P CA 0.278 63.062 63.100 -0.527 0.000 0.775 32 P CB 0.469 31.884 31.700 -0.475 0.000 0.854 33 K N -0.446 119.579 120.400 -0.625 0.000 2.684 33 K HA 0.304 4.624 4.320 -0.000 0.000 0.189 33 K C -1.140 175.050 176.600 -0.684 0.000 1.154 33 K CA -0.269 55.652 56.287 -0.610 0.000 1.109 33 K CB 0.204 32.579 32.500 -0.207 0.000 0.826 33 K HN 0.084 nan 8.250 nan 0.000 0.501 34 V N 2.369 121.775 119.914 -0.847 0.000 2.443 34 V HA 0.518 4.638 4.120 -0.000 0.000 0.293 34 V C -1.145 174.578 176.094 -0.618 0.000 1.021 34 V CA -0.594 61.417 62.300 -0.483 0.000 0.848 34 V CB 0.551 32.220 31.823 -0.257 0.000 0.998 34 V HN 0.157 nan 8.190 nan 0.000 0.424 35 F N 1.738 121.680 119.950 -0.013 0.000 2.594 35 F HA 0.605 5.132 4.527 -0.000 0.000 0.335 35 F C 0.210 176.020 175.800 0.016 0.000 1.058 35 F CA -1.059 56.938 58.000 -0.006 0.000 0.981 35 F CB 1.270 40.264 39.000 -0.009 0.000 1.289 35 F HN 0.376 nan 8.300 nan 0.000 0.490 36 D N 0.021 120.568 120.400 0.244 0.000 2.303 36 D HA 0.302 4.942 4.640 -0.000 0.000 0.236 36 D C -0.337 176.031 176.300 0.113 0.000 1.068 36 D CA -0.331 53.753 54.000 0.139 0.000 0.830 36 D CB 1.297 42.154 40.800 0.096 0.000 1.109 36 D HN 0.557 nan 8.370 nan 0.000 0.496 37 C N 3.022 122.381 119.300 0.098 0.000 2.884 37 C HA 0.723 5.183 4.460 -0.000 0.000 0.287 37 C C 1.089 176.064 174.990 -0.026 0.000 1.310 37 C CA 0.008 59.044 59.018 0.030 0.000 1.725 37 C CB -1.020 26.758 27.740 0.063 0.000 2.060 37 C HN 0.854 nan 8.230 nan 0.000 0.618 38 G N 1.135 109.944 108.800 0.015 0.000 2.712 38 G HA2 0.089 4.049 3.960 -0.000 0.000 0.683 38 G HA3 0.089 4.049 3.960 -0.000 0.000 0.683 38 G C -0.414 174.506 174.900 0.033 0.000 1.320 38 G CA -0.116 44.995 45.100 0.020 0.000 0.847 38 G HN 0.186 nan 8.290 nan 0.000 0.553 39 D N -0.311 120.129 120.400 0.066 0.000 2.955 39 D HA -0.211 4.429 4.640 -0.000 0.000 0.226 39 D C 0.789 177.125 176.300 0.059 0.000 1.178 39 D CA 2.137 56.182 54.000 0.075 0.000 0.808 39 D CB -1.309 39.535 40.800 0.073 0.000 1.099 39 D HN 1.314 nan 8.370 nan 0.000 0.421 40 N N -1.070 117.665 118.700 0.058 0.000 2.746 40 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 40 N C -0.970 174.583 175.510 0.071 0.000 1.055 40 N CA 0.590 53.677 53.050 0.062 0.000 0.699 40 N CB -0.794 37.728 38.487 0.059 0.000 0.919 40 N HN 0.407 nan 8.380 nan 0.000 0.548 41 I N 0.988 121.607 120.570 0.083 0.000 2.512 41 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 41 I C 0.166 176.358 176.117 0.126 0.000 1.069 41 I CA -1.021 60.346 61.300 0.111 0.000 1.056 41 I CB 1.845 39.939 38.000 0.157 0.000 1.229 41 I HN -0.136 nan 8.210 nan 0.000 0.429 42 V N 4.340 124.320 119.914 0.110 0.000 2.630 42 V HA 0.828 4.948 4.120 -0.000 0.000 0.305 42 V C -0.370 175.780 176.094 0.094 0.000 1.046 42 V CA -0.584 61.777 62.300 0.101 0.000 0.934 42 V CB 1.832 33.697 31.823 0.071 0.000 1.003 42 V HN 0.903 nan 8.190 nan 0.000 0.451 43 M N 3.282 122.938 119.600 0.093 0.000 2.534 43 M HA 0.755 5.235 4.480 -0.000 0.000 0.280 43 M C -1.558 174.775 176.300 0.055 0.000 1.217 43 M CA -0.160 55.175 55.300 0.059 0.000 0.893 43 M CB 2.212 34.822 32.600 0.016 0.000 1.730 43 M HN 0.989 nan 8.290 nan 0.000 0.483 44 S N 1.970 117.684 115.700 0.024 0.000 2.546 44 S HA 0.918 5.388 4.470 -0.000 0.000 0.274 44 S C -1.655 172.954 174.600 0.015 0.000 1.121 44 S CA -0.119 58.086 58.200 0.008 0.000 0.887 44 S CB 2.095 65.274 63.200 -0.035 0.000 1.094 44 S HN 1.124 nan 8.310 nan 0.000 0.474 45 A N 4.176 127.008 122.820 0.020 0.000 2.431 45 A HA 0.510 4.830 4.320 -0.000 0.000 0.318 45 A C -0.377 177.235 177.584 0.046 0.000 1.330 45 A CA -0.720 51.328 52.037 0.019 0.000 0.804 45 A CB 0.124 19.104 19.000 -0.033 0.000 1.135 45 A HN 0.763 nan 8.150 nan 0.000 0.483 46 N N 2.177 120.914 118.700 0.063 0.000 2.426 46 N HA 0.611 5.351 4.740 -0.000 0.000 0.275 46 N C 0.520 176.115 175.510 0.141 0.000 1.019 46 N CA 0.974 54.067 53.050 0.073 0.000 0.941 46 N CB 1.553 40.054 38.487 0.023 0.000 1.123 46 N HN 0.770 nan 8.380 nan 0.000 0.486 47 G N 3.204 112.107 108.800 0.171 0.000 1.960 47 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.066 47 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.066 47 G C -1.418 173.667 174.900 0.308 0.000 0.709 47 G CA -0.525 44.733 45.100 0.263 0.000 1.109 47 G HN 0.447 nan 8.290 nan 0.000 0.343 48 F N 3.959 124.013 119.950 0.172 0.000 2.390 48 F HA 0.755 5.282 4.527 -0.000 0.000 0.361 48 F C 1.386 177.244 175.800 0.097 0.000 1.124 48 F CA -0.849 57.224 58.000 0.122 0.000 1.149 48 F CB 0.811 39.926 39.000 0.191 0.000 1.160 48 F HN 0.722 nan 8.300 nan 0.000 0.501 49 A N 6.503 129.474 122.820 0.250 0.000 1.870 49 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 49 A C 2.419 179.853 177.584 -0.250 0.000 1.224 49 A CA 2.791 54.833 52.037 0.008 0.000 0.650 49 A CB -1.440 17.598 19.000 0.064 0.000 0.836 49 A HN 1.045 nan 8.150 nan 0.000 0.454 50 A N -0.435 122.046 122.820 -0.565 0.000 1.870 50 A HA -0.325 3.995 4.320 -0.000 0.000 0.219 50 A C 1.798 179.065 177.584 -0.529 0.000 1.224 50 A CA 2.506 54.183 52.037 -0.600 0.000 0.650 50 A CB -1.162 17.373 19.000 -0.775 0.000 0.836 50 A HN 0.515 nan 8.150 nan 0.000 0.454 51 D N -0.783 119.183 120.400 -0.723 0.000 2.221 51 D HA -0.054 4.586 4.640 -0.000 0.000 0.204 51 D C 1.996 178.147 176.300 -0.249 0.000 0.982 51 D CA 1.326 55.163 54.000 -0.273 0.000 0.857 51 D CB -0.560 40.285 40.800 0.075 0.000 0.934 51 D HN 0.474 nan 8.370 nan 0.000 0.475 52 G N 0.440 109.131 108.800 -0.182 0.000 2.414 52 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 52 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 52 G C 1.382 176.203 174.900 -0.132 0.000 1.188 52 G CA 0.652 45.684 45.100 -0.112 0.000 0.783 52 G HN 0.123 nan 8.290 nan 0.000 0.537 53 D N 1.027 121.352 120.400 -0.125 0.000 2.104 53 D HA -0.057 4.583 4.640 -0.000 0.000 0.194 53 D C 2.826 179.021 176.300 -0.175 0.000 0.994 53 D CA 1.315 55.241 54.000 -0.124 0.000 0.830 53 D CB -0.520 40.211 40.800 -0.115 0.000 0.959 53 D HN 0.278 nan 8.370 nan 0.000 0.452 54 A N 0.722 123.420 122.820 -0.204 0.000 1.841 54 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 54 A C 2.244 179.671 177.584 -0.262 0.000 1.199 54 A CA 1.429 53.346 52.037 -0.200 0.000 0.621 54 A CB -1.104 17.793 19.000 -0.171 0.000 0.835 54 A HN 0.255 nan 8.150 nan 0.000 0.445 55 L N -0.152 120.794 121.223 -0.461 0.000 2.021 55 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 55 L C 2.485 179.220 176.870 -0.225 0.000 1.074 55 L CA 2.111 56.652 54.840 -0.498 0.000 0.760 55 L CB -0.458 41.200 42.059 -0.668 0.000 0.889 55 L HN 0.208 nan 8.230 nan 0.000 0.433 56 V N -0.511 119.301 119.914 -0.170 0.000 2.233 56 V HA -0.387 3.733 4.120 -0.000 0.000 0.247 56 V C 2.595 178.648 176.094 -0.068 0.000 1.050 56 V CA 2.282 64.538 62.300 -0.074 0.000 1.010 56 V CB -0.612 31.155 31.823 -0.093 0.000 0.637 56 V HN 0.468 nan 8.190 nan 0.000 0.444 57 K N -0.385 119.935 120.400 -0.133 0.000 2.000 57 K HA -0.272 4.048 4.320 -0.000 0.000 0.218 57 K C 2.373 178.934 176.600 -0.064 0.000 1.053 57 K CA 2.237 58.454 56.287 -0.116 0.000 0.946 57 K CB -0.322 32.109 32.500 -0.115 0.000 0.723 57 K HN 0.304 nan 8.250 nan 0.000 0.446 58 R N -0.602 119.867 120.500 -0.052 0.000 2.133 58 R HA -0.209 4.131 4.340 -0.000 0.000 0.247 58 R C 2.238 178.557 176.300 0.032 0.000 1.151 58 R CA 1.853 57.945 56.100 -0.014 0.000 0.971 58 R CB -0.380 29.915 30.300 -0.009 0.000 0.866 58 R HN 0.233 nan 8.270 nan 0.000 0.447 59 F N 1.508 121.380 119.950 -0.131 0.000 2.053 59 F HA -0.106 4.421 4.527 -0.000 0.000 0.292 59 F C 1.986 177.716 175.800 -0.117 0.000 1.125 59 F CA 1.389 59.311 58.000 -0.130 0.000 1.193 59 F CB -0.288 38.624 39.000 -0.148 0.000 0.996 59 F HN -0.233 nan 8.300 nan 0.000 0.470 60 K N 0.206 120.476 120.400 -0.218 0.000 2.052 60 K HA -0.318 4.002 4.320 -0.000 0.000 0.215 60 K C 2.133 178.545 176.600 -0.313 0.000 1.053 60 K CA 1.917 58.015 56.287 -0.314 0.000 0.934 60 K CB -0.671 31.728 32.500 -0.168 0.000 0.717 60 K HN 0.367 nan 8.250 nan 0.000 0.450 61 N N 0.323 118.914 118.700 -0.182 0.000 2.149 61 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 61 N C 1.846 177.319 175.510 -0.062 0.000 1.019 61 N CA 1.069 54.064 53.050 -0.092 0.000 0.857 61 N CB 0.023 38.507 38.487 -0.005 0.000 0.997 61 N HN 0.056 nan 8.380 nan 0.000 0.426 62 S N -0.084 115.527 115.700 -0.148 0.000 2.368 62 S HA -0.056 4.413 4.470 -0.000 0.000 0.225 62 S C 2.060 176.537 174.600 -0.204 0.000 1.030 62 S CA 0.803 58.932 58.200 -0.120 0.000 0.999 62 S CB -0.150 62.965 63.200 -0.142 0.000 0.844 62 S HN 0.170 nan 8.310 nan 0.000 0.459 63 V N 1.905 121.540 119.914 -0.466 0.000 2.392 63 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 63 V C 2.433 178.216 176.094 -0.519 0.000 1.059 63 V CA 2.030 64.004 62.300 -0.544 0.000 1.051 63 V CB -0.603 30.823 31.823 -0.663 0.000 0.658 63 V HN 0.472 nan 8.190 nan 0.000 0.455 64 K N -1.121 119.028 120.400 -0.418 0.000 2.009 64 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 64 K C 1.994 178.198 176.600 -0.660 0.000 1.049 64 K CA 2.206 58.172 56.287 -0.536 0.000 0.929 64 K CB -0.281 31.905 32.500 -0.524 0.000 0.714 64 K HN 0.528 nan 8.250 nan 0.000 0.440 65 W N -0.065 120.980 121.300 -0.425 0.000 2.425 65 W HA -0.150 4.510 4.660 -0.000 0.000 0.277 65 W C 2.046 178.539 176.519 -0.044 0.000 1.231 65 W CA 0.796 58.008 57.345 -0.221 0.000 1.248 65 W CB -0.364 29.045 29.460 -0.085 0.000 1.117 65 W HN 0.236 nan 8.180 nan 0.000 0.568 66 Y N 0.658 120.940 120.300 -0.030 0.000 2.070 66 Y HA -0.374 4.176 4.550 -0.000 0.000 0.280 66 Y C 2.713 178.653 175.900 0.067 0.000 1.148 66 Y CA 2.422 60.505 58.100 -0.030 0.000 1.125 66 Y CB -1.035 37.317 38.460 -0.181 0.000 0.975 66 Y HN -0.074 nan 8.280 nan 0.000 0.492 67 H N -0.724 118.379 119.070 0.056 0.000 2.289 67 H HA -0.210 4.346 4.556 -0.000 0.000 0.294 67 H C 2.251 177.635 175.328 0.094 0.000 1.095 67 H CA 1.860 57.910 56.048 0.004 0.000 1.256 67 H CB -1.131 28.620 29.762 -0.019 0.000 1.359 67 H HN 0.313 nan 8.280 nan 0.000 0.487 68 F N 1.559 121.528 119.950 0.032 0.000 2.011 68 F HA -0.173 4.354 4.527 -0.000 0.000 0.296 68 F C 1.487 177.285 175.800 -0.003 0.000 1.144 68 F CA 1.270 59.233 58.000 -0.060 0.000 1.185 68 F CB -1.040 37.828 39.000 -0.221 0.000 0.961 68 F HN 0.110 nan 8.300 nan 0.000 0.485 69 D N 0.554 121.137 120.400 0.305 0.000 2.826 69 D HA -0.073 4.567 4.640 -0.000 0.000 0.247 69 D C 0.371 176.674 176.300 0.004 0.000 1.238 69 D CA 0.259 54.357 54.000 0.164 0.000 0.894 69 D CB -1.477 39.449 40.800 0.210 0.000 1.100 69 D HN 0.331 nan 8.370 nan 0.000 0.453 70 N N 1.450 120.128 118.700 -0.037 0.000 3.301 70 N HA -0.029 4.711 4.740 -0.000 0.000 0.289 70 N C -0.525 174.965 175.510 -0.032 0.000 1.343 70 N CA -0.349 52.684 53.050 -0.028 0.000 1.136 70 N CB 0.136 38.603 38.487 -0.033 0.000 1.402 70 N HN -0.147 nan 8.380 nan 0.000 0.516 71 D N 0.723 121.113 120.400 -0.017 0.000 2.913 71 D HA -0.236 4.404 4.640 -0.000 0.000 0.228 71 D C 0.145 176.415 176.300 -0.051 0.000 1.180 71 D CA 1.100 55.040 54.000 -0.100 0.000 0.761 71 D CB -0.562 40.147 40.800 -0.152 0.000 1.085 71 D HN 0.623 nan 8.370 nan 0.000 0.420 72 K N 0.955 121.367 120.400 0.020 0.000 2.436 72 K HA 0.001 4.321 4.320 -0.000 0.000 0.275 72 K C 0.497 177.265 176.600 0.280 0.000 0.999 72 K CA -0.061 56.272 56.287 0.077 0.000 0.980 72 K CB 0.674 33.172 32.500 -0.004 0.000 0.919 72 K HN -0.031 nan 8.250 nan 0.000 0.484 73 K N 4.268 124.807 120.400 0.232 0.000 2.249 73 K HA 0.067 4.387 4.320 -0.000 0.000 0.280 73 K C -0.567 176.214 176.600 0.303 0.000 1.033 73 K CA -0.627 55.824 56.287 0.273 0.000 0.946 73 K CB 0.589 33.174 32.500 0.142 0.000 1.005 73 K HN 0.382 nan 8.250 nan 0.000 0.469 74 L N 4.814 126.150 121.223 0.190 0.000 2.342 74 L HA 0.090 4.430 4.340 -0.000 0.000 0.285 74 L C -0.490 176.344 176.870 -0.060 0.000 1.095 74 L CA 0.422 55.194 54.840 -0.113 0.000 0.843 74 L CB 0.038 41.886 42.059 -0.351 0.000 1.201 74 L HN 0.620 nan 8.230 nan 0.000 0.445 75 S N 3.875 119.553 115.700 -0.037 0.000 2.549 75 S HA 0.082 4.552 4.470 -0.000 0.000 0.279 75 S C 1.418 175.987 174.600 -0.051 0.000 1.321 75 S CA -0.600 57.595 58.200 -0.009 0.000 1.054 75 S CB 0.702 63.914 63.200 0.021 0.000 0.899 75 S HN 0.651 nan 8.310 nan 0.000 0.497 76 I N 2.844 123.396 120.570 -0.030 0.000 2.151 76 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 76 I C 2.317 178.297 176.117 -0.228 0.000 1.080 76 I CA 2.046 63.296 61.300 -0.083 0.000 1.339 76 I CB -0.808 37.181 38.000 -0.019 0.000 1.039 76 I HN 0.950 nan 8.210 nan 0.000 0.409 77 N N -0.139 118.473 118.700 -0.147 0.000 2.205 77 N HA -0.189 4.550 4.740 -0.000 0.000 0.186 77 N C 1.649 177.070 175.510 -0.149 0.000 1.015 77 N CA 2.016 54.968 53.050 -0.164 0.000 0.862 77 N CB -0.884 37.645 38.487 0.069 0.000 0.986 77 N HN 0.403 nan 8.380 nan 0.000 0.429 78 S N 1.136 116.772 115.700 -0.106 0.000 2.357 78 S HA 0.109 4.579 4.470 -0.000 0.000 0.221 78 S C 2.309 176.823 174.600 -0.143 0.000 1.031 78 S CA 0.987 59.124 58.200 -0.106 0.000 0.982 78 S CB -0.519 62.614 63.200 -0.112 0.000 0.853 78 S HN 0.665 nan 8.310 nan 0.000 0.458 79 A N 1.855 124.592 122.820 -0.139 0.000 1.948 79 A HA -0.011 4.309 4.320 -0.000 0.000 0.220 79 A C 2.325 179.833 177.584 -0.127 0.000 1.177 79 A CA 1.859 53.880 52.037 -0.026 0.000 0.636 79 A CB -1.143 17.926 19.000 0.116 0.000 0.815 79 A HN 0.515 nan 8.150 nan 0.000 0.449 80 A N -0.077 122.586 122.820 -0.260 0.000 1.845 80 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 80 A C 2.174 179.558 177.584 -0.333 0.000 1.195 80 A CA 2.254 54.133 52.037 -0.263 0.000 0.616 80 A CB -0.553 18.123 19.000 -0.540 0.000 0.832 80 A HN 0.479 nan 8.150 nan 0.000 0.443 81 R N 0.618 120.920 120.500 -0.329 0.000 2.139 81 R HA -0.169 4.171 4.340 -0.000 0.000 0.243 81 R C 1.956 178.211 176.300 -0.075 0.000 1.145 81 R CA 2.120 58.063 56.100 -0.262 0.000 0.976 81 R CB -0.980 29.289 30.300 -0.051 0.000 0.866 81 R HN 0.788 nan 8.270 nan 0.000 0.449 82 N N -0.316 118.335 118.700 -0.082 0.000 2.028 82 N HA -0.155 4.585 4.740 -0.000 0.000 0.194 82 N C 1.711 177.209 175.510 -0.020 0.000 1.050 82 N CA 1.887 54.925 53.050 -0.019 0.000 0.848 82 N CB -0.118 38.385 38.487 0.025 0.000 1.038 82 N HN 0.226 nan 8.380 nan 0.000 0.423 83 I N 1.088 121.555 120.570 -0.171 0.000 2.315 83 I HA -0.324 3.846 4.170 -0.000 0.000 0.251 83 I C 2.715 178.658 176.117 -0.291 0.000 1.125 83 I CA 1.153 62.232 61.300 -0.369 0.000 1.392 83 I CB -0.612 36.893 38.000 -0.824 0.000 1.065 83 I HN 0.453 nan 8.210 nan 0.000 0.424 84 Q N 0.944 120.626 119.800 -0.197 0.000 2.061 84 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 84 Q C 2.157 178.118 176.000 -0.066 0.000 0.984 84 Q CA 2.091 57.836 55.803 -0.097 0.000 0.846 84 Q CB -0.130 28.477 28.738 -0.218 0.000 0.902 84 Q HN 0.548 nan 8.270 nan 0.000 0.421 85 H N 0.086 119.125 119.070 -0.051 0.000 2.357 85 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 85 H C 1.941 177.286 175.328 0.030 0.000 1.082 85 H CA 1.655 57.710 56.048 0.012 0.000 1.342 85 H CB -0.092 29.668 29.762 -0.004 0.000 1.389 85 H HN 0.218 nan 8.280 nan 0.000 0.511 86 L N -0.258 121.029 121.223 0.107 0.000 2.012 86 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 86 L C 2.127 179.077 176.870 0.133 0.000 1.073 86 L CA 1.191 56.089 54.840 0.097 0.000 0.748 86 L CB -0.508 41.575 42.059 0.038 0.000 0.891 86 L HN 0.265 nan 8.230 nan 0.000 0.431 87 L N -1.665 119.608 121.223 0.084 0.000 1.988 87 L HA -0.266 4.074 4.340 -0.000 0.000 0.207 87 L C 2.528 179.426 176.870 0.046 0.000 1.071 87 L CA 1.435 56.349 54.840 0.124 0.000 0.744 87 L CB -0.751 41.354 42.059 0.078 0.000 0.893 87 L HN 0.119 nan 8.230 nan 0.000 0.433 88 Y N 0.954 121.204 120.300 -0.083 0.000 2.465 88 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 88 Y C 2.227 178.023 175.900 -0.173 0.000 1.150 88 Y CA 0.958 58.974 58.100 -0.140 0.000 1.293 88 Y CB -0.255 38.102 38.460 -0.170 0.000 0.977 88 Y HN 0.155 nan 8.280 nan 0.000 0.556 89 G N -0.382 108.382 108.800 -0.059 0.000 2.470 89 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 89 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 89 G C 1.272 176.026 174.900 -0.243 0.000 1.121 89 G CA 0.449 45.484 45.100 -0.108 0.000 0.766 89 G HN 0.317 nan 8.290 nan 0.000 0.553 90 K N 0.001 120.208 120.400 -0.322 0.000 2.681 90 K HA 0.196 4.516 4.320 -0.000 0.000 0.211 90 K C 1.669 178.036 176.600 -0.388 0.000 1.075 90 K CA -0.511 55.557 56.287 -0.364 0.000 1.141 90 K CB 0.622 32.773 32.500 -0.581 0.000 0.896 90 K HN 0.005 nan 8.250 nan 0.000 0.470 91 R N 0.366 120.463 120.500 -0.672 0.000 2.303 91 R HA -0.094 4.246 4.340 -0.000 0.000 0.225 91 R C 0.169 176.115 176.300 -0.589 0.000 1.114 91 R CA 1.468 57.060 56.100 -0.847 0.000 1.007 91 R CB -0.049 29.324 30.300 -1.546 0.000 0.861 91 R HN 0.084 nan 8.270 nan 0.000 0.471 92 F N -1.508 118.388 119.950 -0.090 0.000 2.735 92 F HA 0.368 4.895 4.527 -0.000 0.000 0.304 92 F C -0.223 175.644 175.800 0.112 0.000 1.119 92 F CA -0.775 57.219 58.000 -0.010 0.000 1.280 92 F CB 0.489 39.472 39.000 -0.028 0.000 0.994 92 F HN -0.125 nan 8.300 nan 0.000 0.520 93 F N 1.609 121.588 119.950 0.048 0.000 2.791 93 F HA 0.345 4.872 4.527 -0.000 0.000 0.420 93 F C -3.008 172.792 175.800 -0.001 0.000 1.265 93 F CA -2.818 55.226 58.000 0.074 0.000 1.110 93 F CB -0.199 38.816 39.000 0.024 0.000 2.417 93 F HN -0.167 nan 8.300 nan 0.000 0.502 94 P HA -0.027 nan 4.420 nan 0.000 0.270 94 P C -0.857 176.514 177.300 0.118 0.000 1.216 94 P CA 0.631 63.760 63.100 0.049 0.000 0.788 94 P CB 0.463 32.211 31.700 0.079 0.000 0.883 95 Y N -0.245 120.123 120.300 0.114 0.000 2.425 95 Y HA 0.176 4.726 4.550 -0.000 0.000 0.347 95 Y C 0.594 176.627 175.900 0.222 0.000 0.976 95 Y CA -0.500 57.687 58.100 0.145 0.000 1.190 95 Y CB 0.259 38.737 38.460 0.032 0.000 1.136 95 Y HN 0.342 nan 8.280 nan 0.000 0.517 96 Y N 5.547 126.087 120.300 0.401 0.000 2.518 96 Y HA 0.304 4.854 4.550 -0.000 0.000 0.337 96 Y C -0.226 175.813 175.900 0.231 0.000 1.261 96 Y CA -0.324 57.908 58.100 0.220 0.000 1.856 96 Y CB -0.394 38.152 38.460 0.143 0.000 1.798 96 Y HN 0.328 nan 8.280 nan 0.000 0.440 97 V N 0.310 120.373 119.914 0.247 0.000 3.048 97 V HA 0.383 4.503 4.120 -0.000 0.000 0.303 97 V C -1.345 174.863 176.094 0.191 0.000 1.214 97 V CA -1.089 61.343 62.300 0.221 0.000 0.984 97 V CB 1.869 33.790 31.823 0.164 0.000 1.054 97 V HN 0.409 nan 8.190 nan 0.000 0.430 98 H N 2.378 121.497 119.070 0.083 0.000 2.595 98 H HA 0.750 5.306 4.556 -0.000 0.000 0.313 98 H C -0.451 174.936 175.328 0.099 0.000 1.023 98 H CA 0.517 56.615 56.048 0.083 0.000 1.218 98 H CB 1.312 31.109 29.762 0.059 0.000 1.403 98 H HN 1.186 nan 8.280 nan 0.000 0.477 99 T N 5.151 119.989 114.554 0.473 0.000 2.918 99 T HA 0.713 5.063 4.350 -0.000 0.000 0.286 99 T C -0.268 174.693 174.700 0.435 0.000 1.026 99 T CA -0.612 61.667 62.100 0.299 0.000 1.031 99 T CB 0.550 69.462 68.868 0.073 0.000 1.046 99 T HN 0.541 nan 8.240 nan 0.000 0.479 100 I N 3.572 124.293 120.570 0.251 0.000 2.994 100 I HA 0.632 4.802 4.170 -0.000 0.000 0.306 100 I C -0.768 175.457 176.117 0.180 0.000 1.195 100 I CA -1.453 60.001 61.300 0.257 0.000 1.001 100 I CB 2.408 40.481 38.000 0.122 0.000 1.244 100 I HN 0.829 nan 8.210 nan 0.000 0.437 101 I N 0.774 121.466 120.570 0.203 0.000 2.913 101 I HA 0.992 5.162 4.170 -0.000 0.000 0.302 101 I C -1.263 174.942 176.117 0.146 0.000 1.246 101 I CA -0.495 60.882 61.300 0.128 0.000 1.010 101 I CB 2.315 40.353 38.000 0.063 0.000 1.259 101 I HN 0.682 nan 8.210 nan 0.000 0.434 102 A N 2.375 125.262 122.820 0.113 0.000 2.602 102 A HA 1.053 5.373 4.320 -0.000 0.000 0.290 102 A C -0.322 177.319 177.584 0.096 0.000 1.114 102 A CA -0.089 52.015 52.037 0.112 0.000 0.683 102 A CB 1.262 20.312 19.000 0.083 0.000 1.281 102 A HN 1.849 nan 8.150 nan 0.000 0.416 103 G N -1.276 107.576 108.800 0.087 0.000 2.566 103 G HA2 0.496 4.456 3.960 -0.000 0.000 0.138 103 G HA3 0.496 4.456 3.960 -0.000 0.000 0.138 103 G C -1.802 173.137 174.900 0.065 0.000 1.133 103 G CA -0.140 45.006 45.100 0.077 0.000 1.037 103 G HN 1.118 nan 8.290 nan 0.000 0.491 104 L N 1.186 122.447 121.223 0.065 0.000 2.370 104 L HA 0.512 4.852 4.340 -0.000 0.000 0.266 104 L C 0.678 177.584 176.870 0.059 0.000 1.002 104 L CA -0.704 54.168 54.840 0.054 0.000 0.818 104 L CB 2.257 44.348 42.059 0.054 0.000 1.325 104 L HN 0.827 nan 8.230 nan 0.000 0.418 105 D N 0.626 121.058 120.400 0.054 0.000 2.290 105 D HA -0.038 4.602 4.640 -0.000 0.000 0.224 105 D C 1.666 177.994 176.300 0.047 0.000 0.967 105 D CA 0.944 54.981 54.000 0.061 0.000 0.893 105 D CB -0.241 40.600 40.800 0.069 0.000 1.037 105 D HN 0.564 nan 8.370 nan 0.000 0.477 106 G N -0.167 108.647 108.800 0.023 0.000 2.744 106 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.211 106 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.211 106 G C 0.684 175.594 174.900 0.017 0.000 1.143 106 G CA -0.024 45.091 45.100 0.025 0.000 0.788 106 G HN 0.028 nan 8.290 nan 0.000 0.534 107 K N 0.925 121.325 120.400 -0.001 0.000 2.258 107 K HA 0.344 4.664 4.320 -0.000 0.000 0.264 107 K C 0.795 177.373 176.600 -0.037 0.000 1.007 107 K CA -0.470 55.798 56.287 -0.032 0.000 0.941 107 K CB 0.597 33.062 32.500 -0.058 0.000 0.966 107 K HN 0.043 nan 8.250 nan 0.000 0.480 108 G N -0.312 108.435 108.800 -0.088 0.000 2.503 108 G HA2 0.519 4.479 3.960 -0.000 0.000 0.257 108 G HA3 0.519 4.479 3.960 -0.000 0.000 0.257 108 G C -0.852 173.989 174.900 -0.099 0.000 1.214 108 G CA -0.143 44.896 45.100 -0.103 0.000 0.839 108 G HN 0.607 nan 8.290 nan 0.000 0.559 109 A N -0.118 122.678 122.820 -0.040 0.000 2.612 109 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 109 A C -1.386 176.230 177.584 0.054 0.000 1.075 109 A CA -0.468 51.565 52.037 -0.007 0.000 0.680 109 A CB 1.766 20.810 19.000 0.073 0.000 1.279 109 A HN 1.347 nan 8.150 nan 0.000 0.411 110 V N 0.661 120.586 119.914 0.019 0.000 2.808 110 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 110 V C -1.594 174.498 176.094 -0.002 0.000 1.099 110 V CA -0.398 61.942 62.300 0.067 0.000 0.920 110 V CB 1.797 33.621 31.823 0.003 0.000 1.014 110 V HN 0.837 nan 8.190 nan 0.000 0.425 111 Y N 1.754 122.041 120.300 -0.022 0.000 2.462 111 Y HA 0.701 5.251 4.550 -0.000 0.000 0.346 111 Y C 0.369 176.161 175.900 -0.180 0.000 0.976 111 Y CA -0.554 57.478 58.100 -0.113 0.000 1.044 111 Y CB 2.565 40.983 38.460 -0.071 0.000 1.230 111 Y HN 0.707 nan 8.280 nan 0.000 0.455 112 S N 1.708 117.269 115.700 -0.230 0.000 2.570 112 S HA 0.831 5.301 4.470 -0.000 0.000 0.286 112 S C -1.502 172.832 174.600 -0.443 0.000 1.099 112 S CA -0.770 57.360 58.200 -0.118 0.000 0.913 112 S CB 1.535 64.812 63.200 0.129 0.000 1.085 112 S HN 0.358 nan 8.310 nan 0.000 0.480 113 F N 0.531 120.562 119.950 0.134 0.000 2.551 113 F HA 0.506 5.033 4.527 -0.000 0.000 0.316 113 F C 0.463 176.202 175.800 -0.101 0.000 1.089 113 F CA -0.924 57.107 58.000 0.052 0.000 0.915 113 F CB 1.232 40.276 39.000 0.073 0.000 1.186 113 F HN 0.596 nan 8.300 nan 0.000 0.456 114 D N 2.336 122.787 120.400 0.085 0.000 2.354 114 D HA 0.162 4.802 4.640 -0.000 0.000 0.238 114 D C -1.798 174.529 176.300 0.044 0.000 1.250 114 D CA -1.394 52.592 54.000 -0.023 0.000 0.911 114 D CB 0.855 41.673 40.800 0.031 0.000 1.163 114 D HN 0.197 nan 8.370 nan 0.000 0.456 115 P HA 0.023 nan 4.420 nan 0.000 0.242 115 P C -0.219 177.120 177.300 0.065 0.000 1.197 115 P CA 0.566 63.683 63.100 0.029 0.000 0.765 115 P CB 0.231 31.890 31.700 -0.067 0.000 0.936 116 V N -5.781 114.180 119.914 0.078 0.000 2.838 116 V HA 0.681 4.801 4.120 -0.000 0.000 0.363 116 V C 1.074 177.305 176.094 0.228 0.000 1.324 116 V CA 0.022 62.384 62.300 0.105 0.000 1.220 116 V CB -0.275 31.575 31.823 0.044 0.000 1.328 116 V HN 0.226 nan 8.190 nan 0.000 0.595 117 G N 0.112 109.053 108.800 0.234 0.000 2.176 117 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.253 117 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.253 117 G C 0.368 175.468 174.900 0.333 0.000 0.979 117 G CA 0.306 45.588 45.100 0.304 0.000 0.641 117 G HN 1.071 nan 8.290 nan 0.000 0.530 118 S N 0.708 116.541 115.700 0.221 0.000 2.465 118 S HA 0.584 5.054 4.470 -0.000 0.000 0.280 118 S C 0.027 174.716 174.600 0.148 0.000 1.232 118 S CA 0.074 58.354 58.200 0.132 0.000 1.066 118 S CB -0.109 63.109 63.200 0.030 0.000 0.929 118 S HN 1.151 nan 8.310 nan 0.000 0.494 119 Y N 2.200 122.463 120.300 -0.061 0.000 2.570 119 Y HA 0.904 5.454 4.550 -0.000 0.000 0.345 119 Y C -0.453 175.337 175.900 -0.184 0.000 1.014 119 Y CA -1.151 56.790 58.100 -0.264 0.000 1.063 119 Y CB 1.336 39.613 38.460 -0.305 0.000 1.272 119 Y HN 0.493 nan 8.280 nan 0.000 0.477 120 E N 1.015 121.014 120.200 -0.335 0.000 2.423 120 E HA 0.368 4.718 4.350 -0.000 0.000 0.280 120 E C -1.919 174.433 176.600 -0.413 0.000 1.030 120 E CA -0.926 55.246 56.400 -0.381 0.000 0.812 120 E CB 1.871 31.396 29.700 -0.292 0.000 1.313 120 E HN 0.757 nan 8.360 nan 0.000 0.456 121 R N 1.819 122.002 120.500 -0.529 0.000 2.265 121 R HA 0.452 4.792 4.340 -0.000 0.000 0.319 121 R C -0.755 175.297 176.300 -0.413 0.000 1.006 121 R CA -0.125 55.511 56.100 -0.773 0.000 0.880 121 R CB 0.758 30.537 30.300 -0.868 0.000 1.077 121 R HN 0.556 nan 8.270 nan 0.000 0.454 122 E N 2.066 122.070 120.200 -0.326 0.000 2.359 122 E HA 0.073 4.423 4.350 -0.000 0.000 0.266 122 E C -0.286 176.233 176.600 -0.136 0.000 0.920 122 E CA -0.775 55.513 56.400 -0.186 0.000 0.788 122 E CB 2.006 31.628 29.700 -0.129 0.000 1.279 122 E HN 0.446 nan 8.360 nan 0.000 0.438 123 Q N -0.023 119.726 119.800 -0.085 0.000 2.123 123 Q HA 0.022 4.361 4.340 -0.000 0.000 0.199 123 Q C -0.149 175.840 176.000 -0.018 0.000 0.966 123 Q CA 0.965 56.745 55.803 -0.038 0.000 0.845 123 Q CB 0.110 28.855 28.738 0.012 0.000 0.907 123 Q HN 0.609 nan 8.270 nan 0.000 0.439 124 C N -2.078 117.207 119.300 -0.025 0.000 3.302 124 C HA 0.888 5.348 4.460 -0.000 0.000 0.347 124 C C -1.380 173.604 174.990 -0.011 0.000 1.218 124 C CA -1.443 57.568 59.018 -0.013 0.000 1.234 124 C CB 1.503 29.233 27.740 -0.015 0.000 1.551 124 C HN 0.328 nan 8.230 nan 0.000 0.501 125 R N 1.273 121.775 120.500 0.004 0.000 2.604 125 R HA 0.790 5.130 4.340 -0.000 0.000 0.261 125 R C -1.301 175.001 176.300 0.003 0.000 1.080 125 R CA 0.592 56.701 56.100 0.015 0.000 0.917 125 R CB 1.113 31.434 30.300 0.036 0.000 1.252 125 R HN 2.146 nan 8.270 nan 0.000 0.456 126 A N 1.441 124.254 122.820 -0.010 0.000 2.384 126 A HA 0.953 5.273 4.320 -0.000 0.000 0.312 126 A C -0.681 176.825 177.584 -0.130 0.000 1.113 126 A CA -0.411 51.595 52.037 -0.051 0.000 0.779 126 A CB 1.860 20.837 19.000 -0.038 0.000 1.307 126 A HN 1.022 nan 8.150 nan 0.000 0.436 127 G N -1.327 107.340 108.800 -0.222 0.000 2.720 127 G HA2 0.831 4.791 3.960 -0.000 0.000 0.295 127 G HA3 0.831 4.791 3.960 -0.000 0.000 0.295 127 G C -0.154 174.631 174.900 -0.192 0.000 1.437 127 G CA 0.220 45.094 45.100 -0.376 0.000 0.886 127 G HN 2.406 nan 8.290 nan 0.000 0.509 128 G N -0.749 108.007 108.800 -0.073 0.000 2.352 128 G HA2 0.414 4.374 3.960 -0.000 0.000 0.324 128 G HA3 0.414 4.374 3.960 -0.000 0.000 0.324 128 G C 1.185 176.052 174.900 -0.054 0.000 1.249 128 G CA 0.800 45.878 45.100 -0.036 0.000 1.053 128 G HN 2.023 nan 8.290 nan 0.000 0.492 129 A N -0.506 122.242 122.820 -0.121 0.000 1.884 129 A HA 0.255 4.575 4.320 -0.000 0.000 0.219 129 A C 2.595 179.996 177.584 -0.305 0.000 1.197 129 A CA 3.691 55.582 52.037 -0.245 0.000 0.637 129 A CB -0.888 17.805 19.000 -0.511 0.000 0.827 129 A HN 2.462 nan 8.150 nan 0.000 0.450 130 A N -1.017 121.593 122.820 -0.350 0.000 2.411 130 A HA 0.597 4.917 4.320 -0.000 0.000 0.251 130 A C 1.877 179.399 177.584 -0.103 0.000 1.317 130 A CA 1.032 52.951 52.037 -0.197 0.000 0.904 130 A CB -0.833 18.021 19.000 -0.244 0.000 0.993 130 A HN 0.960 nan 8.150 nan 0.000 0.504 131 A N 0.915 123.694 122.820 -0.067 0.000 1.873 131 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 131 A C 2.565 180.150 177.584 0.002 0.000 1.193 131 A CA 2.483 54.505 52.037 -0.026 0.000 0.629 131 A CB -1.118 17.899 19.000 0.028 0.000 0.826 131 A HN 1.108 nan 8.150 nan 0.000 0.447 132 S N -0.209 115.504 115.700 0.021 0.000 2.387 132 S HA -0.172 4.298 4.470 -0.000 0.000 0.230 132 S C 1.735 176.350 174.600 0.025 0.000 1.035 132 S CA 1.755 59.974 58.200 0.031 0.000 1.014 132 S CB -0.686 62.541 63.200 0.044 0.000 0.836 132 S HN 0.292 nan 8.310 nan 0.000 0.466 133 L N 1.308 122.540 121.223 0.015 0.000 1.988 133 L HA 0.143 4.483 4.340 -0.000 0.000 0.207 133 L C 2.615 179.487 176.870 0.004 0.000 1.071 133 L CA 1.516 56.358 54.840 0.003 0.000 0.744 133 L CB -0.606 41.448 42.059 -0.009 0.000 0.893 133 L HN 0.314 nan 8.230 nan 0.000 0.433 134 I N -1.941 118.623 120.570 -0.010 0.000 2.353 134 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 134 I C 2.424 178.599 176.117 0.097 0.000 1.119 134 I CA 0.481 61.809 61.300 0.047 0.000 1.417 134 I CB -0.335 37.655 38.000 -0.016 0.000 1.078 134 I HN 0.259 nan 8.210 nan 0.000 0.421 135 M N 0.654 120.282 119.600 0.047 0.000 2.089 135 M HA -0.172 4.308 4.480 -0.000 0.000 0.257 135 M C -0.165 176.171 176.300 0.059 0.000 1.071 135 M CA 2.483 57.809 55.300 0.044 0.000 1.096 135 M CB -2.280 30.339 32.600 0.033 0.000 1.330 135 M HN 0.048 nan 8.290 nan 0.000 0.403 136 P HA -0.188 nan 4.420 nan 0.000 0.214 136 P C 1.628 179.005 177.300 0.128 0.000 1.163 136 P CA 1.105 64.252 63.100 0.079 0.000 0.883 136 P CB -0.410 31.335 31.700 0.074 0.000 0.788 137 F N 0.421 120.361 119.950 -0.015 0.000 2.085 137 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 137 F C 1.826 177.618 175.800 -0.013 0.000 1.096 137 F CA 1.562 59.554 58.000 -0.014 0.000 1.227 137 F CB -1.226 37.764 39.000 -0.016 0.000 0.983 137 F HN -0.233 nan 8.300 nan 0.000 0.482 138 L N 0.420 121.593 121.223 -0.083 0.000 2.017 138 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 138 L C 2.196 178.982 176.870 -0.140 0.000 1.073 138 L CA 1.900 56.621 54.840 -0.198 0.000 0.745 138 L CB -1.867 40.140 42.059 -0.086 0.000 0.894 138 L HN 0.113 nan 8.230 nan 0.000 0.432 139 D N -0.837 119.529 120.400 -0.057 0.000 2.228 139 D HA -0.195 4.445 4.640 -0.000 0.000 0.203 139 D C 2.065 178.332 176.300 -0.055 0.000 0.988 139 D CA 0.919 54.894 54.000 -0.043 0.000 0.864 139 D CB -0.103 40.690 40.800 -0.011 0.000 0.928 139 D HN 0.448 nan 8.370 nan 0.000 0.469 140 N N -0.408 118.254 118.700 -0.064 0.000 2.333 140 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 140 N C 1.397 176.837 175.510 -0.116 0.000 1.030 140 N CA 0.414 53.432 53.050 -0.053 0.000 0.867 140 N CB 0.289 38.792 38.487 0.027 0.000 1.027 140 N HN -0.013 nan 8.380 nan 0.000 0.435 141 Q N 0.397 120.050 119.800 -0.244 0.000 2.331 141 Q HA 0.058 4.398 4.340 -0.000 0.000 0.203 141 Q C 1.881 177.726 176.000 -0.258 0.000 0.944 141 Q CA 0.500 56.130 55.803 -0.289 0.000 0.892 141 Q CB 0.537 28.947 28.738 -0.546 0.000 0.983 141 Q HN 0.291 nan 8.270 nan 0.000 0.482 142 V N 0.837 120.605 119.914 -0.243 0.000 2.627 142 V HA 0.037 4.157 4.120 -0.000 0.000 0.239 142 V C 0.398 176.387 176.094 -0.175 0.000 1.077 142 V CA 0.456 62.625 62.300 -0.219 0.000 1.103 142 V CB 0.108 31.828 31.823 -0.171 0.000 0.802 142 V HN 0.215 nan 8.190 nan 0.000 0.482 143 N N 2.327 120.960 118.700 -0.111 0.000 2.521 143 N HA 0.201 4.941 4.740 -0.000 0.000 0.236 143 N C 0.015 175.489 175.510 -0.060 0.000 1.067 143 N CA 0.057 53.069 53.050 -0.065 0.000 0.939 143 N CB 0.647 39.111 38.487 -0.038 0.000 1.201 143 N HN 0.430 nan 8.380 nan 0.000 0.511 144 K N 1.393 121.805 120.400 0.019 0.000 2.663 144 K HA -0.295 4.025 4.320 -0.000 0.000 0.289 144 K C -1.200 175.425 176.600 0.043 0.000 1.370 144 K CA 1.138 57.450 56.287 0.042 0.000 0.984 144 K CB 0.030 32.533 32.500 0.005 0.000 0.970 144 K HN 0.448 nan 8.250 nan 0.000 0.975 145 Y N 0.224 120.532 120.300 0.014 0.000 2.391 145 Y HA 0.358 4.908 4.550 -0.000 0.000 0.341 145 Y C -0.185 175.747 175.900 0.053 0.000 0.965 145 Y CA -0.960 57.153 58.100 0.022 0.000 1.067 145 Y CB 1.214 39.685 38.460 0.019 0.000 1.199 145 Y HN 0.366 nan 8.280 nan 0.000 0.450 146 L N 4.239 125.236 121.223 -0.377 0.000 2.514 146 L HA 0.121 4.461 4.340 -0.000 0.000 0.280 146 L C 0.581 177.606 176.870 0.257 0.000 1.223 146 L CA 0.034 54.845 54.840 -0.047 0.000 0.864 146 L CB 0.337 42.324 42.059 -0.120 0.000 1.118 146 L HN 0.695 nan 8.230 nan 0.000 0.494 147 S N 1.627 117.428 115.700 0.169 0.000 2.610 147 S HA 0.159 4.629 4.470 -0.000 0.000 0.273 147 S C 0.898 175.552 174.600 0.090 0.000 1.274 147 S CA -0.505 57.775 58.200 0.134 0.000 1.023 147 S CB 1.916 65.138 63.200 0.037 0.000 0.962 147 S HN 0.498 nan 8.310 nan 0.000 0.523 148 V N 2.248 121.998 119.914 -0.273 0.000 2.282 148 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 148 V C 2.249 178.277 176.094 -0.109 0.000 1.057 148 V CA 2.863 64.862 62.300 -0.501 0.000 1.032 148 V CB -1.221 30.027 31.823 -0.958 0.000 0.645 148 V HN 1.012 nan 8.190 nan 0.000 0.447 149 E N 0.070 120.214 120.200 -0.092 0.000 2.049 149 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 149 E C 2.177 178.792 176.600 0.024 0.000 1.007 149 E CA 1.928 58.316 56.400 -0.021 0.000 0.809 149 E CB -0.400 29.287 29.700 -0.022 0.000 0.749 149 E HN 0.764 nan 8.360 nan 0.000 0.450 150 E N -0.120 120.097 120.200 0.029 0.000 2.160 150 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 150 E C 1.869 178.508 176.600 0.065 0.000 0.991 150 E CA 0.788 57.211 56.400 0.039 0.000 0.810 150 E CB -0.034 29.681 29.700 0.024 0.000 0.742 150 E HN 0.072 nan 8.360 nan 0.000 0.466 151 V N 0.620 120.601 119.914 0.111 0.000 2.295 151 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 151 V C 2.240 178.417 176.094 0.138 0.000 1.049 151 V CA 1.781 64.170 62.300 0.148 0.000 1.024 151 V CB -0.423 31.575 31.823 0.291 0.000 0.648 151 V HN 0.356 nan 8.190 nan 0.000 0.447 152 I N -0.395 120.255 120.570 0.135 0.000 2.194 152 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 152 I C 2.561 178.766 176.117 0.147 0.000 1.093 152 I CA 1.772 63.160 61.300 0.146 0.000 1.355 152 I CB -0.624 37.462 38.000 0.145 0.000 1.046 152 I HN 0.340 nan 8.210 nan 0.000 0.413 153 K N 0.905 121.371 120.400 0.110 0.000 2.020 153 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 153 K C 2.119 178.807 176.600 0.148 0.000 1.050 153 K CA 1.458 57.806 56.287 0.103 0.000 0.929 153 K CB -0.291 32.252 32.500 0.072 0.000 0.714 153 K HN 0.304 nan 8.250 nan 0.000 0.443 154 L N 0.733 122.038 121.223 0.137 0.000 2.079 154 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 154 L C 2.380 179.405 176.870 0.260 0.000 1.081 154 L CA 1.007 55.951 54.840 0.174 0.000 0.752 154 L CB -0.680 41.382 42.059 0.005 0.000 0.896 154 L HN 0.049 nan 8.230 nan 0.000 0.433 155 V N -0.062 119.988 119.914 0.228 0.000 2.237 155 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 155 V C 2.599 178.919 176.094 0.376 0.000 1.046 155 V CA 1.874 64.355 62.300 0.301 0.000 1.007 155 V CB -0.720 31.242 31.823 0.232 0.000 0.638 155 V HN 0.417 nan 8.190 nan 0.000 0.445 156 R N 0.130 120.794 120.500 0.274 0.000 2.096 156 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 156 R C 2.138 178.581 176.300 0.238 0.000 1.139 156 R CA 1.953 58.200 56.100 0.245 0.000 0.952 156 R CB -0.656 29.728 30.300 0.140 0.000 0.854 156 R HN 0.547 nan 8.270 nan 0.000 0.436 157 D N 0.327 120.846 120.400 0.199 0.000 2.092 157 D HA -0.115 4.525 4.640 -0.000 0.000 0.193 157 D C 2.003 178.374 176.300 0.118 0.000 0.994 157 D CA 1.399 55.480 54.000 0.134 0.000 0.828 157 D CB -0.375 40.507 40.800 0.137 0.000 0.963 157 D HN 0.057 nan 8.370 nan 0.000 0.450 158 S N 0.028 115.867 115.700 0.231 0.000 2.407 158 S HA -0.176 4.294 4.470 -0.000 0.000 0.235 158 S C 1.782 176.352 174.600 -0.050 0.000 1.036 158 S CA 0.868 59.147 58.200 0.132 0.000 1.013 158 S CB -0.309 63.042 63.200 0.251 0.000 0.820 158 S HN 0.207 nan 8.310 nan 0.000 0.476 159 F N 1.827 121.818 119.950 0.068 0.000 2.179 159 F HA -0.056 4.471 4.527 -0.000 0.000 0.292 159 F C 2.895 178.714 175.800 0.031 0.000 1.089 159 F CA 1.366 59.396 58.000 0.051 0.000 1.295 159 F CB -1.332 37.708 39.000 0.067 0.000 1.041 159 F HN 0.208 nan 8.300 nan 0.000 0.487 160 T N -2.142 112.529 114.554 0.196 0.000 2.635 160 T HA -0.242 4.108 4.350 -0.000 0.000 0.267 160 T C 2.170 176.890 174.700 0.033 0.000 1.040 160 T CA 1.757 63.917 62.100 0.099 0.000 1.156 160 T CB -1.063 67.840 68.868 0.060 0.000 0.863 160 T HN 0.139 nan 8.240 nan 0.000 0.430 161 S N 2.308 117.997 115.700 -0.019 0.000 2.359 161 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 161 S C 2.713 177.282 174.600 -0.052 0.000 1.038 161 S CA 1.292 59.450 58.200 -0.069 0.000 1.051 161 S CB -1.121 61.984 63.200 -0.157 0.000 0.944 161 S HN 0.776 nan 8.310 nan 0.000 0.433 162 A N 1.236 124.007 122.820 -0.082 0.000 1.948 162 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 162 A C 2.305 179.896 177.584 0.012 0.000 1.177 162 A CA 2.220 54.212 52.037 -0.075 0.000 0.636 162 A CB -1.423 17.443 19.000 -0.222 0.000 0.815 162 A HN 0.547 nan 8.150 nan 0.000 0.449 163 T N -0.088 114.488 114.554 0.036 0.000 2.788 163 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 163 T C 1.708 176.446 174.700 0.064 0.000 1.044 163 T CA 1.363 63.510 62.100 0.079 0.000 1.139 163 T CB -0.212 68.716 68.868 0.099 0.000 0.867 163 T HN 0.486 nan 8.240 nan 0.000 0.454 164 E N 0.914 121.135 120.200 0.036 0.000 2.150 164 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 164 E C 2.212 178.826 176.600 0.023 0.000 0.985 164 E CA 0.801 57.215 56.400 0.023 0.000 0.814 164 E CB 0.012 29.712 29.700 0.002 0.000 0.752 164 E HN 0.301 nan 8.360 nan 0.000 0.466 165 R N -0.657 119.862 120.500 0.031 0.000 2.335 165 R HA 0.137 4.477 4.340 -0.000 0.000 0.210 165 R C 0.221 176.547 176.300 0.044 0.000 0.892 165 R CA 0.074 56.189 56.100 0.025 0.000 1.048 165 R CB 0.012 30.318 30.300 0.011 0.000 1.067 165 R HN 0.177 nan 8.270 nan 0.000 0.524 166 H N 0.896 119.968 119.070 0.003 0.000 2.638 166 H HA 0.195 4.751 4.556 -0.000 0.000 0.317 166 H C 1.581 176.929 175.328 0.032 0.000 1.006 166 H CA -0.318 55.738 56.048 0.013 0.000 1.222 166 H CB 0.846 30.606 29.762 -0.003 0.000 1.419 166 H HN -0.026 nan 8.280 nan 0.000 0.489 167 I N 0.833 121.466 120.570 0.104 0.000 2.657 167 I HA -0.213 3.957 4.170 -0.000 0.000 0.261 167 I C 1.260 177.504 176.117 0.211 0.000 1.212 167 I CA 1.261 62.645 61.300 0.140 0.000 1.453 167 I CB -0.064 38.003 38.000 0.111 0.000 1.092 167 I HN 0.591 nan 8.210 nan 0.000 0.452 168 Q N 0.706 120.734 119.800 0.381 0.000 2.402 168 Q HA 0.233 4.573 4.340 -0.000 0.000 0.206 168 Q C 0.365 176.445 176.000 0.133 0.000 0.919 168 Q CA 0.126 56.071 55.803 0.236 0.000 0.923 168 Q CB 0.781 29.653 28.738 0.223 0.000 1.048 168 Q HN 0.427 nan 8.270 nan 0.000 0.515 169 V N -0.106 119.889 119.914 0.134 0.000 2.617 169 V HA 0.761 4.881 4.120 -0.000 0.000 0.298 169 V C 0.491 176.665 176.094 0.134 0.000 1.048 169 V CA 0.177 62.535 62.300 0.097 0.000 0.964 169 V CB 1.397 33.242 31.823 0.036 0.000 1.004 169 V HN 0.443 nan 8.190 nan 0.000 0.466 170 G N 1.776 110.670 108.800 0.157 0.000 2.350 170 G HA2 0.330 4.290 3.960 -0.000 0.000 0.276 170 G HA3 0.330 4.290 3.960 -0.000 0.000 0.276 170 G C -0.463 174.527 174.900 0.150 0.000 1.313 170 G CA 0.268 45.458 45.100 0.150 0.000 0.903 170 G HN 0.581 nan 8.290 nan 0.000 0.490 171 D N -1.326 119.155 120.400 0.135 0.000 4.018 171 D HA -0.174 4.466 4.640 -0.000 0.000 0.207 171 D C 0.832 177.248 176.300 0.194 0.000 1.219 171 D CA 3.485 57.575 54.000 0.150 0.000 2.366 171 D CB -1.320 39.567 40.800 0.145 0.000 1.202 171 D HN 1.923 nan 8.370 nan 0.000 0.414 172 G N -0.146 108.784 108.800 0.218 0.000 2.703 172 G HA2 0.522 4.482 3.960 -0.000 0.000 0.294 172 G HA3 0.522 4.482 3.960 -0.000 0.000 0.294 172 G C -2.064 172.961 174.900 0.208 0.000 1.451 172 G CA -0.317 44.981 45.100 0.330 0.000 0.869 172 G HN 0.262 nan 8.290 nan 0.000 0.516 173 L N 0.483 121.794 121.223 0.146 0.000 2.343 173 L HA 0.801 5.140 4.340 -0.000 0.000 0.278 173 L C -0.400 176.513 176.870 0.071 0.000 0.996 173 L CA -0.697 54.072 54.840 -0.119 0.000 0.831 173 L CB 1.828 43.699 42.059 -0.314 0.000 1.232 173 L HN 0.623 nan 8.230 nan 0.000 0.413 174 E N 5.041 125.242 120.200 0.002 0.000 2.176 174 E HA 0.613 4.963 4.350 -0.000 0.000 0.267 174 E C -1.409 175.125 176.600 -0.110 0.000 0.893 174 E CA -0.551 55.868 56.400 0.031 0.000 0.761 174 E CB 1.285 30.971 29.700 -0.024 0.000 1.133 174 E HN 0.694 nan 8.360 nan 0.000 0.409 175 I N 4.342 124.843 120.570 -0.114 0.000 2.474 175 I HA 0.318 4.488 4.170 -0.000 0.000 0.294 175 I C -1.016 175.067 176.117 -0.057 0.000 1.005 175 I CA -1.107 60.135 61.300 -0.097 0.000 1.113 175 I CB 1.415 39.356 38.000 -0.097 0.000 1.289 175 I HN 0.391 nan 8.210 nan 0.000 0.436 176 L N 6.773 127.979 121.223 -0.027 0.000 2.313 176 L HA 0.526 4.866 4.340 -0.000 0.000 0.283 176 L C -0.665 176.228 176.870 0.038 0.000 1.013 176 L CA -0.194 54.645 54.840 -0.001 0.000 0.816 176 L CB 1.462 43.518 42.059 -0.004 0.000 1.236 176 L HN 0.353 nan 8.230 nan 0.000 0.419 177 I N 3.865 124.466 120.570 0.051 0.000 2.474 177 I HA 0.559 4.729 4.170 -0.000 0.000 0.294 177 I C -0.434 175.741 176.117 0.097 0.000 1.005 177 I CA -0.609 60.748 61.300 0.095 0.000 1.113 177 I CB 2.062 40.110 38.000 0.079 0.000 1.289 177 I HN 0.099 nan 8.210 nan 0.000 0.436 178 V N 4.809 124.805 119.914 0.136 0.000 2.540 178 V HA 0.809 4.929 4.120 -0.000 0.000 0.302 178 V C -0.217 175.964 176.094 0.147 0.000 1.035 178 V CA -0.313 62.059 62.300 0.118 0.000 0.873 178 V CB 1.980 33.865 31.823 0.104 0.000 0.992 178 V HN 0.957 nan 8.190 nan 0.000 0.428 179 T N 1.236 115.855 114.554 0.108 0.000 2.816 179 T HA 0.542 4.891 4.350 -0.000 0.000 0.299 179 T C -0.397 174.348 174.700 0.074 0.000 1.230 179 T CA -1.195 60.969 62.100 0.106 0.000 1.007 179 T CB 1.773 70.692 68.868 0.084 0.000 1.289 179 T HN 0.737 nan 8.240 nan 0.000 0.508 183 G N -0.084 108.739 108.800 0.038 0.000 2.250 183 G HA2 0.130 4.090 3.960 -0.000 0.000 0.196 183 G HA3 0.130 4.090 3.960 -0.000 0.000 0.196 183 G C -1.742 173.185 174.900 0.045 0.000 1.308 183 G CA -0.138 44.985 45.100 0.038 0.000 1.207 183 G HN 0.248 nan 8.290 nan 0.000 0.505 184 V N 1.337 121.275 119.914 0.040 0.000 2.525 184 V HA 0.735 4.855 4.120 -0.000 0.000 0.299 184 V C 0.218 176.331 176.094 0.032 0.000 1.034 184 V CA -0.512 61.813 62.300 0.043 0.000 0.863 184 V CB 1.511 33.361 31.823 0.046 0.000 0.999 184 V HN 0.880 nan 8.190 nan 0.000 0.423 185 R N 4.258 124.776 120.500 0.031 0.000 2.604 185 R HA 0.693 5.033 4.340 -0.000 0.000 0.287 185 R C -0.882 175.424 176.300 0.009 0.000 0.970 185 R CA -0.732 55.379 56.100 0.019 0.000 0.946 185 R CB 1.539 31.849 30.300 0.016 0.000 1.127 185 R HN 0.614 nan 8.270 nan 0.000 0.473 186 K N 1.961 122.361 120.400 -0.000 0.000 2.324 186 K HA 0.328 4.648 4.320 -0.000 0.000 0.253 186 K C -1.173 175.408 176.600 -0.032 0.000 0.932 186 K CA -0.662 55.617 56.287 -0.015 0.000 0.799 186 K CB 2.298 34.794 32.500 -0.008 0.000 1.154 186 K HN 0.516 nan 8.250 nan 0.000 0.425 187 E N 1.795 121.949 120.200 -0.077 0.000 2.317 187 E HA 0.417 4.767 4.350 -0.000 0.000 0.270 187 E C -1.638 174.835 176.600 -0.212 0.000 0.885 187 E CA -0.911 55.385 56.400 -0.174 0.000 0.760 187 E CB 2.199 31.735 29.700 -0.275 0.000 1.227 187 E HN 0.309 nan 8.360 nan 0.000 0.434 188 F N 2.700 122.374 119.950 -0.459 0.000 2.585 188 F HA 0.426 4.953 4.527 -0.000 0.000 0.319 188 F C -1.989 173.654 175.800 -0.262 0.000 1.165 188 F CA -0.535 57.249 58.000 -0.360 0.000 0.949 188 F CB 0.931 39.853 39.000 -0.130 0.000 1.218 188 F HN 0.406 nan 8.300 nan 0.000 0.453 189 Y N 4.072 123.959 120.300 -0.689 0.000 2.446 189 Y HA 0.413 4.963 4.550 -0.000 0.000 0.345 189 Y C 0.388 175.799 175.900 -0.814 0.000 0.984 189 Y CA -1.273 56.439 58.100 -0.647 0.000 1.058 189 Y CB 1.784 40.075 38.460 -0.282 0.000 1.220 189 Y HN 0.483 nan 8.280 nan 0.000 0.455 190 E N 2.629 122.572 120.200 -0.428 0.000 2.391 190 E HA 0.419 4.769 4.350 -0.000 0.000 0.255 190 E C -0.842 175.719 176.600 -0.065 0.000 1.187 190 E CA -0.164 56.089 56.400 -0.245 0.000 0.941 190 E CB 1.144 30.767 29.700 -0.129 0.000 1.010 190 E HN 0.468 nan 8.360 nan 0.000 0.458 191 L N 0.468 121.702 121.223 0.017 0.000 2.403 191 L HA 0.373 4.713 4.340 -0.000 0.000 0.253 191 L C -0.390 176.518 176.870 0.063 0.000 1.045 191 L CA -1.037 53.837 54.840 0.057 0.000 0.845 191 L CB 1.808 43.931 42.059 0.108 0.000 1.447 191 L HN 0.294 nan 8.230 nan 0.000 0.411 192 K N 0.679 121.118 120.400 0.065 0.000 2.451 192 K HA 0.103 4.423 4.320 -0.000 0.000 0.280 192 K C 0.072 176.715 176.600 0.071 0.000 1.020 192 K CA 0.173 56.494 56.287 0.057 0.000 1.008 192 K CB 0.519 33.049 32.500 0.050 0.000 0.917 192 K HN 0.371 nan 8.250 nan 0.000 0.478 193 R N 2.116 122.654 120.500 0.065 0.000 2.555 193 R HA 0.004 4.344 4.340 -0.000 0.000 0.272 193 R C -0.132 176.207 176.300 0.065 0.000 1.089 193 R CA -0.164 55.979 56.100 0.072 0.000 1.126 193 R CB -0.276 30.066 30.300 0.070 0.000 1.250 193 R HN 0.640 nan 8.270 nan 0.000 0.551 194 D N 0.000 120.437 120.400 0.061 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.033 54.000 0.055 0.000 0.868 194 D CB 0.000 40.825 40.800 0.041 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683