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 1mwk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLVFIDDGST NIKLQWQESD GTIKQHISPN SFKREWAVSF GDKKVFNYTL DATA SEQUENCE NGEQYSFDPI SPDAVVTTNI AWQYSDVNVV AVHHALLTSG LPVSEVDIVC DATA SEQUENCE TLPLTEYYDR NNQPNTENIE RKKANFRKKI TLNGGDTFTI KDVKVMPESI DATA SEQUENCE PAGYEVLQEL DELDSLLIID LGGTTLDISQ VMGKLSGISK IYGDSSLGVS DATA SEQUENCE LVTSAVKDAL SXXXXXGSSY LADDIIIHRK DNNYLKQRIN DENKISIVTE DATA SEQUENCE AMNEALRKLE QRVLNTLNEF SGYTHVMVIG GGAELICDAV KKHTQIRDER DATA SEQUENCE FFKTNNSQYD LVNGMYLIG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.602 32.600 0.002 0.000 1.302 2 L N 5.396 126.640 121.223 0.035 0.000 2.298 2 L HA 0.850 5.191 4.340 0.001 0.000 0.284 2 L C -1.375 175.474 176.870 -0.035 0.000 1.013 2 L CA -0.817 53.987 54.840 -0.061 0.000 0.824 2 L CB 1.313 43.347 42.059 -0.042 0.000 1.221 2 L HN 0.659 nan 8.230 nan 0.000 0.418 3 V N 4.811 124.619 119.914 -0.177 0.000 2.417 3 V HA 0.377 4.498 4.120 0.001 0.000 0.291 3 V C -0.393 175.560 176.094 -0.236 0.000 1.024 3 V CA -0.525 61.742 62.300 -0.056 0.000 0.861 3 V CB 1.563 33.327 31.823 -0.099 0.000 0.985 3 V HN 0.419 nan 8.190 nan 0.000 0.436 4 F N 5.059 125.091 119.950 0.135 0.000 2.411 4 F HA 0.599 5.127 4.527 0.001 0.000 0.350 4 F C 0.325 176.168 175.800 0.071 0.000 1.114 4 F CA -0.426 57.629 58.000 0.091 0.000 1.135 4 F CB 0.962 40.051 39.000 0.150 0.000 1.120 4 F HN 0.242 nan 8.300 nan 0.000 0.495 5 I N 2.813 123.448 120.570 0.108 0.000 2.447 5 I HA 0.189 4.360 4.170 0.001 0.000 0.287 5 I C -0.905 175.254 176.117 0.070 0.000 1.023 5 I CA -0.748 60.592 61.300 0.067 0.000 1.083 5 I CB 1.809 39.780 38.000 -0.049 0.000 1.245 5 I HN 0.394 nan 8.210 nan 0.000 0.434 6 D N 6.773 127.228 120.400 0.090 0.000 2.500 6 D HA 0.086 4.727 4.640 0.001 0.000 0.219 6 D C -0.483 175.855 176.300 0.063 0.000 1.137 6 D CA -0.434 53.606 54.000 0.066 0.000 0.946 6 D CB 0.507 41.339 40.800 0.054 0.000 1.022 6 D HN 0.411 nan 8.370 nan 0.000 0.518 7 D N 2.103 122.554 120.400 0.085 0.000 2.563 7 D HA 0.283 4.924 4.640 0.001 0.000 0.222 7 D C 0.826 177.212 176.300 0.143 0.000 1.145 7 D CA -0.716 53.371 54.000 0.146 0.000 1.001 7 D CB 0.398 41.324 40.800 0.211 0.000 1.049 7 D HN 0.292 nan 8.370 nan 0.000 0.515 8 G N 0.259 109.090 108.800 0.052 0.000 2.494 8 G HA2 0.249 4.209 3.960 0.001 0.000 0.270 8 G HA3 0.249 4.209 3.960 0.001 0.000 0.270 8 G C 0.997 175.830 174.900 -0.112 0.000 1.423 8 G CA -0.198 44.897 45.100 -0.008 0.000 1.055 8 G HN 0.320 nan 8.290 nan 0.000 0.536 9 S N -2.156 113.455 115.700 -0.148 0.000 2.561 9 S HA -0.030 4.441 4.470 0.001 0.000 0.225 9 S C 1.616 176.029 174.600 -0.313 0.000 0.977 9 S CA 1.459 59.501 58.200 -0.263 0.000 0.926 9 S CB -0.102 63.000 63.200 -0.163 0.000 0.769 9 S HN 0.891 nan 8.310 nan 0.000 0.533 10 T N -1.561 112.857 114.554 -0.226 0.000 2.969 10 T HA 0.299 4.649 4.350 0.001 0.000 0.258 10 T C 0.190 174.802 174.700 -0.147 0.000 0.962 10 T CA -0.011 61.974 62.100 -0.190 0.000 0.903 10 T CB -0.369 68.420 68.868 -0.132 0.000 1.177 10 T HN 0.717 nan 8.240 nan 0.000 0.511 11 N N -0.005 118.622 118.700 -0.121 0.000 3.373 11 N HA 0.344 5.085 4.740 0.001 0.000 0.275 11 N C -2.058 173.451 175.510 -0.002 0.000 1.489 11 N CA -1.046 51.977 53.050 -0.046 0.000 0.872 11 N CB 0.618 39.073 38.487 -0.052 0.000 1.555 11 N HN -0.076 nan 8.380 nan 0.000 0.500 12 I N 0.547 121.139 120.570 0.037 0.000 2.406 12 I HA 0.410 4.581 4.170 0.001 0.000 0.290 12 I C -0.452 175.680 176.117 0.026 0.000 0.999 12 I CA -0.479 60.859 61.300 0.063 0.000 1.124 12 I CB 1.188 39.259 38.000 0.118 0.000 1.289 12 I HN 0.504 nan 8.210 nan 0.000 0.441 13 K N 6.713 127.142 120.400 0.049 0.000 2.324 13 K HA 0.805 5.126 4.320 0.001 0.000 0.253 13 K C -1.094 175.626 176.600 0.199 0.000 0.932 13 K CA -0.699 55.652 56.287 0.106 0.000 0.799 13 K CB 2.851 35.364 32.500 0.022 0.000 1.154 13 K HN 0.410 nan 8.250 nan 0.000 0.425 14 L N 1.531 122.936 121.223 0.302 0.000 2.323 14 L HA 0.548 4.889 4.340 0.001 0.000 0.265 14 L C -0.697 176.392 176.870 0.365 0.000 1.012 14 L CA -0.978 54.071 54.840 0.347 0.000 0.820 14 L CB 2.099 44.402 42.059 0.406 0.000 1.334 14 L HN 0.611 nan 8.230 nan 0.000 0.427 15 Q N 1.384 121.417 119.800 0.389 0.000 2.295 15 Q HA 0.488 4.828 4.340 0.001 0.000 0.268 15 Q C -2.147 174.078 176.000 0.375 0.000 1.010 15 Q CA -0.664 55.224 55.803 0.142 0.000 0.856 15 Q CB 2.437 31.150 28.738 -0.041 0.000 1.349 15 Q HN 0.586 nan 8.270 nan 0.000 0.412 16 W N 1.592 122.887 121.300 -0.008 0.000 3.025 16 W HA 0.511 5.171 4.660 0.001 0.000 0.343 16 W C -1.986 174.542 176.519 0.015 0.000 1.246 16 W CA -0.832 56.580 57.345 0.112 0.000 1.178 16 W CB 1.054 30.574 29.460 0.099 0.000 1.463 16 W HN 0.596 nan 8.180 nan 0.000 0.578 17 Q N 2.078 122.059 119.800 0.302 0.000 2.333 17 Q HA 0.253 4.593 4.340 0.001 0.000 0.265 17 Q C -0.054 176.101 176.000 0.259 0.000 0.989 17 Q CA -0.495 55.403 55.803 0.157 0.000 0.842 17 Q CB 1.542 30.451 28.738 0.285 0.000 1.262 17 Q HN 0.421 nan 8.270 nan 0.000 0.451 18 E N 1.360 121.650 120.200 0.150 0.000 2.397 18 E HA 0.036 4.387 4.350 0.001 0.000 0.254 18 E C 0.794 177.475 176.600 0.136 0.000 1.231 18 E CA 0.124 56.644 56.400 0.198 0.000 0.954 18 E CB 0.846 30.626 29.700 0.132 0.000 1.024 18 E HN 0.751 nan 8.360 nan 0.000 0.481 19 S N 1.340 117.111 115.700 0.118 0.000 2.378 19 S HA -0.239 4.232 4.470 0.001 0.000 0.229 19 S C 1.314 175.952 174.600 0.063 0.000 1.052 19 S CA 2.043 60.292 58.200 0.082 0.000 1.084 19 S CB -0.395 62.844 63.200 0.065 0.000 0.950 19 S HN 0.614 nan 8.310 nan 0.000 0.440 20 D N 0.489 120.920 120.400 0.051 0.000 2.098 20 D HA 0.008 4.649 4.640 0.001 0.000 0.207 20 D C 1.566 177.889 176.300 0.038 0.000 0.979 20 D CA 1.632 55.653 54.000 0.036 0.000 0.878 20 D CB -0.635 40.180 40.800 0.024 0.000 1.028 20 D HN 0.548 nan 8.370 nan 0.000 0.452 21 G N -0.607 108.211 108.800 0.030 0.000 4.225 21 G HA2 0.029 3.989 3.960 0.001 0.000 0.177 21 G HA3 0.029 3.989 3.960 0.001 0.000 0.177 21 G C 0.209 175.111 174.900 0.003 0.000 0.949 21 G CA 0.374 45.492 45.100 0.031 0.000 0.796 21 G HN 0.581 nan 8.290 nan 0.000 0.504 22 T N 0.608 115.148 114.554 -0.024 0.000 2.928 22 T HA 0.526 4.876 4.350 0.001 0.000 0.305 22 T C 0.352 174.955 174.700 -0.161 0.000 1.035 22 T CA 0.056 62.107 62.100 -0.083 0.000 1.145 22 T CB 1.531 70.350 68.868 -0.082 0.000 0.963 22 T HN 0.138 nan 8.240 nan 0.000 0.545 23 I N 2.817 123.241 120.570 -0.243 0.000 2.331 23 I HA 0.344 4.515 4.170 0.001 0.000 0.292 23 I C 0.649 176.434 176.117 -0.554 0.000 0.998 23 I CA -0.661 60.383 61.300 -0.427 0.000 1.267 23 I CB 1.065 38.793 38.000 -0.454 0.000 1.386 23 I HN 0.559 nan 8.210 nan 0.000 0.476 24 K N 6.142 126.013 120.400 -0.883 0.000 2.259 24 K HA 0.604 4.924 4.320 0.001 0.000 0.249 24 K C -1.032 174.896 176.600 -1.121 0.000 0.942 24 K CA -0.845 54.825 56.287 -1.028 0.000 0.816 24 K CB 2.326 34.067 32.500 -1.266 0.000 1.155 24 K HN 0.511 nan 8.250 nan 0.000 0.428 25 Q N 0.949 120.309 119.800 -0.733 0.000 2.413 25 Q HA 0.392 4.733 4.340 0.001 0.000 0.276 25 Q C -1.442 174.481 176.000 -0.127 0.000 1.099 25 Q CA -0.964 54.529 55.803 -0.517 0.000 0.814 25 Q CB 2.375 30.588 28.738 -0.875 0.000 1.379 25 Q HN 0.512 nan 8.270 nan 0.000 0.436 26 H N 0.526 119.643 119.070 0.078 0.000 3.046 26 H HA 0.616 5.172 4.556 0.001 0.000 0.363 26 H C -2.086 173.440 175.328 0.329 0.000 1.203 26 H CA -0.589 55.599 56.048 0.234 0.000 1.169 26 H CB 1.257 31.218 29.762 0.331 0.000 1.851 26 H HN 0.657 nan 8.280 nan 0.000 0.546 27 I N 3.325 123.719 120.570 -0.293 0.000 2.545 27 I HA 0.587 4.758 4.170 0.001 0.000 0.292 27 I C -1.238 174.594 176.117 -0.475 0.000 1.040 27 I CA -0.285 60.872 61.300 -0.239 0.000 1.068 27 I CB 1.528 39.480 38.000 -0.080 0.000 1.251 27 I HN 0.564 nan 8.210 nan 0.000 0.424 28 S N 7.618 123.177 115.700 -0.235 0.000 2.569 28 S HA 0.690 5.160 4.470 0.001 0.000 0.280 28 S C -2.805 171.825 174.600 0.049 0.000 1.111 28 S CA -1.400 56.746 58.200 -0.090 0.000 0.887 28 S CB 2.130 65.333 63.200 0.005 0.000 1.095 28 S HN 0.476 nan 8.310 nan 0.000 0.476 29 P HA 0.280 nan 4.420 nan 0.000 0.275 29 P C -0.621 176.835 177.300 0.260 0.000 1.266 29 P CA -0.204 62.984 63.100 0.148 0.000 0.793 29 P CB 0.350 32.160 31.700 0.184 0.000 1.074 30 N N -2.123 116.695 118.700 0.197 0.000 2.200 30 N HA -0.006 4.734 4.740 0.001 0.000 0.224 30 N C -0.412 175.324 175.510 0.377 0.000 1.179 30 N CA -0.320 52.938 53.050 0.348 0.000 0.877 30 N CB -0.520 37.955 38.487 -0.020 0.000 1.072 30 N HN 0.197 nan 8.380 nan 0.000 0.519 31 S N 0.283 116.007 115.700 0.040 0.000 2.416 31 S HA 0.608 5.079 4.470 0.001 0.000 0.287 31 S C -0.751 173.522 174.600 -0.546 0.000 1.139 31 S CA -0.573 57.537 58.200 -0.151 0.000 1.058 31 S CB -0.485 62.560 63.200 -0.258 0.000 0.967 31 S HN 0.147 nan 8.310 nan 0.000 0.495 32 F N 1.115 121.110 119.950 0.075 0.000 2.631 32 F HA 0.613 5.141 4.527 0.001 0.000 0.308 32 F C -0.102 175.790 175.800 0.153 0.000 1.097 32 F CA -0.968 57.106 58.000 0.122 0.000 0.952 32 F CB 2.279 41.374 39.000 0.160 0.000 1.307 32 F HN 0.645 nan 8.300 nan 0.000 0.450 33 K N 0.097 120.705 120.400 0.347 0.000 2.385 33 K HA 0.625 4.946 4.320 0.001 0.000 0.248 33 K C -0.693 176.092 176.600 0.309 0.000 0.955 33 K CA -1.147 55.300 56.287 0.266 0.000 0.816 33 K CB 2.396 34.979 32.500 0.138 0.000 1.250 33 K HN 0.633 nan 8.250 nan 0.000 0.434 34 R N 1.633 122.241 120.500 0.180 0.000 4.860 34 R HA 0.012 4.353 4.340 0.001 0.000 0.191 34 R C -1.048 175.182 176.300 -0.117 0.000 1.936 34 R CA 0.303 56.376 56.100 -0.045 0.000 1.609 34 R CB -0.397 29.862 30.300 -0.068 0.000 1.392 34 R HN 0.884 nan 8.270 nan 0.000 0.844 35 E N -1.170 119.014 120.200 -0.026 0.000 2.411 35 E HA 0.128 4.478 4.350 0.001 0.000 0.279 35 E C -1.345 175.361 176.600 0.177 0.000 1.132 35 E CA -1.045 55.326 56.400 -0.048 0.000 0.876 35 E CB 0.110 29.801 29.700 -0.015 0.000 1.335 35 E HN -0.074 nan 8.360 nan 0.000 0.436 36 W N 0.644 121.965 121.300 0.035 0.000 2.283 36 W HA 0.740 5.401 4.660 0.001 0.000 0.341 36 W C 0.225 176.770 176.519 0.043 0.000 1.206 36 W CA -0.474 56.905 57.345 0.056 0.000 1.294 36 W CB 1.429 30.905 29.460 0.027 0.000 1.154 36 W HN 0.683 nan 8.180 nan 0.000 0.613 37 A N 1.436 124.416 122.820 0.266 0.000 2.330 37 A HA 0.824 5.145 4.320 0.001 0.000 0.329 37 A C -0.743 176.866 177.584 0.040 0.000 1.135 37 A CA -0.595 51.521 52.037 0.132 0.000 0.817 37 A CB 1.309 20.387 19.000 0.131 0.000 1.269 37 A HN 0.657 nan 8.150 nan 0.000 0.469 38 V N -1.274 118.633 119.914 -0.011 0.000 3.046 38 V HA 0.955 5.075 4.120 0.001 0.000 0.316 38 V C -0.199 175.805 176.094 -0.150 0.000 1.104 38 V CA -0.297 61.932 62.300 -0.118 0.000 1.006 38 V CB 1.605 33.314 31.823 -0.190 0.000 1.058 38 V HN 1.361 nan 8.190 nan 0.000 0.440 39 S N 0.723 116.275 115.700 -0.247 0.000 2.572 39 S HA 0.675 5.145 4.470 0.001 0.000 0.274 39 S C -0.729 173.709 174.600 -0.271 0.000 1.150 39 S CA -0.438 57.657 58.200 -0.174 0.000 0.944 39 S CB 1.419 64.581 63.200 -0.063 0.000 1.071 39 S HN 0.641 nan 8.310 nan 0.000 0.479 40 F N 3.066 123.027 119.950 0.017 0.000 2.727 40 F HA 0.409 4.937 4.527 0.001 0.000 0.302 40 F C 1.962 177.769 175.800 0.012 0.000 1.097 40 F CA 0.614 58.622 58.000 0.013 0.000 1.330 40 F CB 0.918 39.927 39.000 0.015 0.000 1.084 40 F HN 0.917 nan 8.300 nan 0.000 0.578 41 G N -0.360 108.522 108.800 0.136 0.000 2.624 41 G HA2 -0.294 3.666 3.960 0.001 0.000 0.190 41 G HA3 -0.294 3.666 3.960 0.001 0.000 0.190 41 G C 0.899 175.852 174.900 0.088 0.000 1.008 41 G CA 0.269 45.425 45.100 0.094 0.000 0.731 41 G HN 0.330 nan 8.290 nan 0.000 0.478 42 D N 0.771 121.239 120.400 0.113 0.000 2.137 42 D HA 0.001 4.642 4.640 0.001 0.000 0.193 42 D C 1.118 177.476 176.300 0.097 0.000 0.993 42 D CA 1.791 55.852 54.000 0.102 0.000 0.846 42 D CB 0.015 40.885 40.800 0.116 0.000 0.990 42 D HN 0.524 nan 8.370 nan 0.000 0.448 43 K N -1.014 119.450 120.400 0.106 0.000 2.395 43 K HA 0.423 4.744 4.320 0.001 0.000 0.245 43 K C -0.674 175.993 176.600 0.112 0.000 1.017 43 K CA -0.975 55.392 56.287 0.133 0.000 0.852 43 K CB 1.971 34.581 32.500 0.183 0.000 1.311 43 K HN -0.055 nan 8.250 nan 0.000 0.452 44 K N 1.087 121.570 120.400 0.138 0.000 2.185 44 K HA 0.251 4.572 4.320 0.001 0.000 0.271 44 K C -0.101 176.542 176.600 0.070 0.000 1.013 44 K CA -0.706 55.595 56.287 0.024 0.000 0.943 44 K CB 0.949 33.424 32.500 -0.041 0.000 0.998 44 K HN 0.374 nan 8.250 nan 0.000 0.468 45 V N -0.684 119.164 119.914 -0.109 0.000 2.732 45 V HA 0.584 4.705 4.120 0.001 0.000 0.310 45 V C -0.923 175.018 176.094 -0.255 0.000 1.053 45 V CA -0.834 61.469 62.300 0.006 0.000 0.957 45 V CB 0.654 32.456 31.823 -0.036 0.000 1.018 45 V HN 0.546 nan 8.190 nan 0.000 0.452 46 F N 2.101 122.110 119.950 0.098 0.000 2.532 46 F HA 0.512 5.039 4.527 0.001 0.000 0.365 46 F C 0.191 175.898 175.800 -0.154 0.000 1.112 46 F CA -0.564 57.410 58.000 -0.043 0.000 1.082 46 F CB 0.919 40.086 39.000 0.279 0.000 1.319 46 F HN 0.570 nan 8.300 nan 0.000 0.457 47 N N 3.043 121.562 118.700 -0.302 0.000 2.437 47 N HA 0.399 5.140 4.740 0.001 0.000 0.259 47 N C -1.259 174.084 175.510 -0.279 0.000 0.983 47 N CA -0.548 52.289 53.050 -0.355 0.000 0.937 47 N CB 1.135 38.944 38.487 -1.131 0.000 1.122 47 N HN 0.366 nan 8.380 nan 0.000 0.499 48 Y N 0.394 120.937 120.300 0.406 0.000 2.534 48 Y HA 0.500 5.051 4.550 0.001 0.000 0.329 48 Y C 0.474 176.701 175.900 0.545 0.000 1.154 48 Y CA -0.756 57.587 58.100 0.405 0.000 1.192 48 Y CB 1.870 40.537 38.460 0.345 0.000 1.275 48 Y HN 0.222 nan 8.280 nan 0.000 0.491 49 T N 3.267 118.144 114.554 0.539 0.000 2.881 49 T HA 0.336 4.686 4.350 0.001 0.000 0.291 49 T C -0.404 174.460 174.700 0.274 0.000 0.990 49 T CA -0.464 61.865 62.100 0.383 0.000 0.976 49 T CB 1.209 70.263 68.868 0.309 0.000 0.970 49 T HN 0.438 nan 8.240 nan 0.000 0.438 50 L N 2.501 123.881 121.223 0.263 0.000 3.361 50 L HA 0.556 4.897 4.340 0.001 0.000 0.187 50 L C 0.738 177.670 176.870 0.102 0.000 1.335 50 L CA 0.065 54.994 54.840 0.148 0.000 1.736 50 L CB -0.026 42.096 42.059 0.105 0.000 1.878 50 L HN 0.485 nan 8.230 nan 0.000 0.899 51 N N 0.940 119.708 118.700 0.114 0.000 3.210 51 N HA 0.072 4.812 4.740 0.001 0.000 0.314 51 N C 0.876 176.416 175.510 0.050 0.000 1.291 51 N CA 0.849 53.935 53.050 0.060 0.000 1.202 51 N CB -0.586 37.930 38.487 0.048 0.000 1.475 51 N HN 0.713 nan 8.380 nan 0.000 0.554 52 G N 0.305 109.133 108.800 0.047 0.000 2.196 52 G HA2 -0.254 3.707 3.960 0.001 0.000 0.268 52 G HA3 -0.254 3.707 3.960 0.001 0.000 0.268 52 G C 0.116 175.005 174.900 -0.019 0.000 0.975 52 G CA 0.360 45.469 45.100 0.015 0.000 0.648 52 G HN 0.477 nan 8.290 nan 0.000 0.538 53 E N -0.084 120.118 120.200 0.003 0.000 2.232 53 E HA 0.520 4.870 4.350 0.001 0.000 0.265 53 E C 0.275 176.769 176.600 -0.177 0.000 1.001 53 E CA -0.467 55.849 56.400 -0.141 0.000 0.870 53 E CB 0.879 30.468 29.700 -0.185 0.000 1.175 53 E HN 0.515 nan 8.360 nan 0.000 0.407 54 Q N 1.212 120.748 119.800 -0.441 0.000 2.322 54 Q HA 0.433 4.773 4.340 0.001 0.000 0.265 54 Q C -1.157 174.609 176.000 -0.389 0.000 0.985 54 Q CA -0.412 55.177 55.803 -0.358 0.000 0.849 54 Q CB 1.286 29.517 28.738 -0.845 0.000 1.274 54 Q HN 0.388 nan 8.270 nan 0.000 0.449 55 Y N -0.150 120.347 120.300 0.328 0.000 2.576 55 Y HA 0.595 5.146 4.550 0.001 0.000 0.346 55 Y C -0.019 176.265 175.900 0.641 0.000 1.018 55 Y CA -0.796 57.536 58.100 0.387 0.000 1.050 55 Y CB 2.446 41.076 38.460 0.284 0.000 1.280 55 Y HN 0.634 nan 8.280 nan 0.000 0.474 56 S N 0.686 116.842 115.700 0.760 0.000 2.537 56 S HA 0.525 4.995 4.470 0.001 0.000 0.270 56 S C -1.399 173.571 174.600 0.617 0.000 1.142 56 S CA -0.876 57.749 58.200 0.709 0.000 0.870 56 S CB 1.308 64.809 63.200 0.501 0.000 1.112 56 S HN 0.524 nan 8.310 nan 0.000 0.466 57 F N 2.553 122.744 119.950 0.402 0.000 2.578 57 F HA 0.396 4.924 4.527 0.001 0.000 0.381 57 F C 0.210 175.939 175.800 -0.119 0.000 1.069 57 F CA -0.130 57.770 58.000 -0.165 0.000 1.231 57 F CB 0.405 39.281 39.000 -0.206 0.000 1.086 57 F HN 0.762 nan 8.300 nan 0.000 0.564 58 D N 8.813 128.648 120.400 -0.941 0.000 2.479 58 D HA 0.273 4.913 4.640 0.001 0.000 0.247 58 D C -2.691 173.043 176.300 -0.943 0.000 1.119 58 D CA -2.387 51.212 54.000 -0.668 0.000 0.922 58 D CB 0.528 41.145 40.800 -0.304 0.000 1.014 58 D HN 0.224 nan 8.370 nan 0.000 0.510 59 P HA 0.109 nan 4.420 nan 0.000 0.266 59 P C -0.089 177.031 177.300 -0.299 0.000 1.215 59 P CA -0.075 62.620 63.100 -0.675 0.000 0.763 59 P CB 0.536 32.052 31.700 -0.307 0.000 0.806 60 I N -0.739 119.702 120.570 -0.215 0.000 3.206 60 I HA 0.534 4.705 4.170 0.001 0.000 0.313 60 I C 0.082 176.166 176.117 -0.055 0.000 1.103 60 I CA -1.475 59.756 61.300 -0.115 0.000 0.985 60 I CB 1.889 39.822 38.000 -0.112 0.000 1.240 60 I HN 0.118 nan 8.210 nan 0.000 0.464 61 S N 1.769 117.450 115.700 -0.031 0.000 2.546 61 S HA 0.197 4.667 4.470 0.001 0.000 0.290 61 S C -1.645 172.953 174.600 -0.002 0.000 1.290 61 S CA -0.662 57.535 58.200 -0.005 0.000 1.069 61 S CB 0.212 63.412 63.200 0.001 0.000 0.846 61 S HN 0.544 nan 8.310 nan 0.000 0.495 62 P HA 0.006 nan 4.420 nan 0.000 0.236 62 P C 0.439 177.755 177.300 0.026 0.000 1.172 62 P CA 0.566 63.682 63.100 0.027 0.000 0.759 62 P CB 0.114 31.843 31.700 0.049 0.000 0.843 63 D N -1.088 119.323 120.400 0.018 0.000 2.417 63 D HA 0.112 4.753 4.640 0.001 0.000 0.207 63 D C 0.844 177.122 176.300 -0.036 0.000 1.075 63 D CA 0.131 54.133 54.000 0.003 0.000 0.851 63 D CB 0.457 41.278 40.800 0.035 0.000 0.976 63 D HN 0.007 nan 8.370 nan 0.000 0.505 64 A N 0.913 123.714 122.820 -0.032 0.000 2.713 64 A HA 0.350 4.670 4.320 0.001 0.000 0.296 64 A C 0.284 177.836 177.584 -0.054 0.000 1.255 64 A CA -0.290 51.721 52.037 -0.044 0.000 0.955 64 A CB 0.159 19.138 19.000 -0.035 0.000 1.149 64 A HN -0.009 nan 8.150 nan 0.000 0.538 65 V N 1.244 121.123 119.914 -0.059 0.000 2.540 65 V HA 0.027 4.148 4.120 0.001 0.000 0.297 65 V C 0.390 176.435 176.094 -0.082 0.000 1.024 65 V CA 0.291 62.550 62.300 -0.069 0.000 1.105 65 V CB 0.891 32.672 31.823 -0.069 0.000 0.938 65 V HN 0.271 nan 8.190 nan 0.000 0.482 66 V N 4.887 124.747 119.914 -0.090 0.000 2.461 66 V HA 0.221 4.341 4.120 0.001 0.000 0.275 66 V C 0.612 176.617 176.094 -0.148 0.000 1.047 66 V CA -0.360 61.880 62.300 -0.099 0.000 0.955 66 V CB 1.399 33.175 31.823 -0.079 0.000 0.988 66 V HN 0.946 nan 8.190 nan 0.000 0.471 67 T N 4.186 118.658 114.554 -0.136 0.000 2.780 67 T HA 0.372 4.723 4.350 0.001 0.000 0.294 67 T C 0.519 175.104 174.700 -0.192 0.000 0.949 67 T CA -0.296 61.706 62.100 -0.165 0.000 1.074 67 T CB 0.696 69.496 68.868 -0.113 0.000 0.910 67 T HN 0.958 nan 8.240 nan 0.000 0.501 68 T N 1.218 115.587 114.554 -0.309 0.000 2.902 68 T HA 0.511 4.862 4.350 0.001 0.000 0.280 68 T C 0.345 174.968 174.700 -0.129 0.000 0.992 68 T CA -1.139 60.771 62.100 -0.317 0.000 1.015 68 T CB 0.723 69.092 68.868 -0.832 0.000 1.044 68 T HN 0.618 nan 8.240 nan 0.000 0.520 69 N N 0.036 118.736 118.700 -0.001 0.000 2.491 69 N HA 0.354 5.095 4.740 0.001 0.000 0.279 69 N C 0.981 176.563 175.510 0.120 0.000 1.236 69 N CA -1.035 52.048 53.050 0.056 0.000 0.982 69 N CB 0.147 38.678 38.487 0.073 0.000 1.194 69 N HN 0.553 nan 8.380 nan 0.000 0.582 70 I N -0.809 119.825 120.570 0.107 0.000 2.264 70 I HA -0.265 3.906 4.170 0.001 0.000 0.248 70 I C 2.206 178.428 176.117 0.175 0.000 1.111 70 I CA 1.713 63.087 61.300 0.123 0.000 1.382 70 I CB -0.582 37.493 38.000 0.125 0.000 1.060 70 I HN 0.760 nan 8.210 nan 0.000 0.418 71 A N -0.358 122.587 122.820 0.208 0.000 2.015 71 A HA -0.251 4.070 4.320 0.001 0.000 0.219 71 A C 2.054 179.769 177.584 0.219 0.000 1.163 71 A CA 0.961 53.150 52.037 0.254 0.000 0.646 71 A CB -1.077 18.028 19.000 0.175 0.000 0.806 71 A HN 0.667 nan 8.150 nan 0.000 0.448 72 W N 0.910 122.215 121.300 0.009 0.000 2.350 72 W HA -0.194 4.467 4.660 0.001 0.000 0.289 72 W C 1.897 178.350 176.519 -0.109 0.000 1.215 72 W CA 1.812 59.136 57.345 -0.036 0.000 1.236 72 W CB 0.087 29.526 29.460 -0.035 0.000 1.130 72 W HN 0.344 nan 8.180 nan 0.000 0.541 73 Q N -0.858 118.950 119.800 0.013 0.000 2.508 73 Q HA -0.168 4.173 4.340 0.001 0.000 0.214 73 Q C 0.348 175.999 176.000 -0.583 0.000 0.979 73 Q CA 1.201 56.825 55.803 -0.300 0.000 0.911 73 Q CB -0.468 28.009 28.738 -0.435 0.000 0.969 73 Q HN 0.561 nan 8.270 nan 0.000 0.504 74 Y N -1.012 119.195 120.300 -0.156 0.000 2.641 74 Y HA 0.155 4.705 4.550 0.001 0.000 0.248 74 Y C 0.982 176.715 175.900 -0.278 0.000 1.170 74 Y CA -0.580 57.406 58.100 -0.190 0.000 1.201 74 Y CB 0.392 38.791 38.460 -0.101 0.000 1.232 74 Y HN -0.069 nan 8.280 nan 0.000 0.537 75 S N -1.088 114.430 115.700 -0.303 0.000 2.681 75 S HA 0.171 4.642 4.470 0.001 0.000 0.270 75 S C 0.599 174.900 174.600 -0.499 0.000 1.209 75 S CA -0.513 57.466 58.200 -0.369 0.000 0.988 75 S CB 1.213 64.147 63.200 -0.445 0.000 1.006 75 S HN 0.090 nan 8.310 nan 0.000 0.558 76 D N 0.402 120.548 120.400 -0.424 0.000 2.149 76 D HA -0.034 4.606 4.640 0.001 0.000 0.201 76 D C 2.006 177.869 176.300 -0.728 0.000 0.972 76 D CA 0.731 54.438 54.000 -0.488 0.000 0.835 76 D CB -0.628 39.959 40.800 -0.356 0.000 0.966 76 D HN 0.331 nan 8.370 nan 0.000 0.476 77 V N 1.232 120.682 119.914 -0.774 0.000 2.407 77 V HA -0.261 3.859 4.120 0.001 0.000 0.248 77 V C 2.182 177.751 176.094 -0.875 0.000 1.055 77 V CA 1.716 63.550 62.300 -0.778 0.000 1.049 77 V CB -0.763 30.829 31.823 -0.386 0.000 0.662 77 V HN 0.286 nan 8.190 nan 0.000 0.455 78 N N 0.214 118.166 118.700 -1.245 0.000 2.061 78 N HA -0.189 4.552 4.740 0.001 0.000 0.193 78 N C 1.786 176.906 175.510 -0.651 0.000 1.030 78 N CA 1.707 54.006 53.050 -1.253 0.000 0.856 78 N CB -0.051 37.716 38.487 -1.201 0.000 1.023 78 N HN 0.328 nan 8.380 nan 0.000 0.424 79 V N 0.548 120.058 119.914 -0.674 0.000 2.343 79 V HA -0.176 3.945 4.120 0.001 0.000 0.247 79 V C 2.324 178.251 176.094 -0.278 0.000 1.051 79 V CA 1.203 63.225 62.300 -0.463 0.000 1.036 79 V CB -0.344 31.204 31.823 -0.459 0.000 0.654 79 V HN 0.219 nan 8.190 nan 0.000 0.451 80 V N 0.298 119.893 119.914 -0.531 0.000 2.427 80 V HA -0.226 3.895 4.120 0.001 0.000 0.248 80 V C 2.705 178.343 176.094 -0.760 0.000 1.051 80 V CA 1.879 63.760 62.300 -0.698 0.000 1.048 80 V CB -1.078 30.188 31.823 -0.928 0.000 0.666 80 V HN 0.553 nan 8.190 nan 0.000 0.456 81 A N -0.187 122.152 122.820 -0.801 0.000 1.902 81 A HA -0.167 4.154 4.320 0.001 0.000 0.217 81 A C 2.399 179.949 177.584 -0.055 0.000 1.181 81 A CA 2.152 53.913 52.037 -0.462 0.000 0.623 81 A CB -0.687 18.297 19.000 -0.027 0.000 0.818 81 A HN 0.333 nan 8.150 nan 0.000 0.443 82 V N -0.454 119.427 119.914 -0.055 0.000 2.358 82 V HA -0.237 3.884 4.120 0.001 0.000 0.246 82 V C 2.446 178.471 176.094 -0.115 0.000 1.047 82 V CA 2.007 64.293 62.300 -0.023 0.000 1.035 82 V CB -1.016 30.848 31.823 0.068 0.000 0.658 82 V HN 0.641 nan 8.190 nan 0.000 0.452 83 H N -1.048 117.963 119.070 -0.099 0.000 2.387 83 H HA -0.169 4.388 4.556 0.001 0.000 0.299 83 H C 2.362 177.664 175.328 -0.043 0.000 1.090 83 H CA 1.947 57.945 56.048 -0.084 0.000 1.332 83 H CB -0.229 29.491 29.762 -0.068 0.000 1.386 83 H HN 0.541 nan 8.280 nan 0.000 0.516 84 H N 0.606 119.666 119.070 -0.017 0.000 2.353 84 H HA -0.070 4.486 4.556 0.001 0.000 0.300 84 H C 2.137 177.456 175.328 -0.015 0.000 1.090 84 H CA 1.253 57.331 56.048 0.050 0.000 1.327 84 H CB 0.208 30.063 29.762 0.154 0.000 1.383 84 H HN 0.341 nan 8.280 nan 0.000 0.508 85 A N 1.197 124.050 122.820 0.054 0.000 1.908 85 A HA -0.126 4.195 4.320 0.001 0.000 0.218 85 A C 2.800 180.329 177.584 -0.093 0.000 1.181 85 A CA 1.273 53.343 52.037 0.055 0.000 0.627 85 A CB -0.836 18.222 19.000 0.097 0.000 0.818 85 A HN 0.415 nan 8.150 nan 0.000 0.445 86 L N -0.842 120.201 121.223 -0.299 0.000 2.046 86 L HA -0.168 4.173 4.340 0.001 0.000 0.208 86 L C 2.498 179.033 176.870 -0.557 0.000 1.077 86 L CA 1.090 55.508 54.840 -0.703 0.000 0.747 86 L CB -0.523 40.788 42.059 -1.246 0.000 0.896 86 L HN 0.358 nan 8.230 nan 0.000 0.432 87 L N -0.533 120.552 121.223 -0.231 0.000 2.191 87 L HA -0.163 4.178 4.340 0.001 0.000 0.212 87 L C 2.352 179.193 176.870 -0.049 0.000 1.103 87 L CA 1.692 56.566 54.840 0.057 0.000 0.769 87 L CB -0.701 41.468 42.059 0.183 0.000 0.908 87 L HN 0.452 nan 8.230 nan 0.000 0.438 88 T N -5.235 109.189 114.554 -0.217 0.000 3.069 88 T HA 0.041 4.392 4.350 0.001 0.000 0.252 88 T C 1.803 176.279 174.700 -0.373 0.000 1.053 88 T CA 0.376 62.357 62.100 -0.199 0.000 0.964 88 T CB 0.115 68.848 68.868 -0.225 0.000 1.005 88 T HN 0.322 nan 8.240 nan 0.000 0.532 89 S N 1.234 116.627 115.700 -0.511 0.000 2.387 89 S HA 0.325 4.795 4.470 0.001 0.000 0.226 89 S C 2.131 176.533 174.600 -0.330 0.000 1.026 89 S CA 1.021 58.747 58.200 -0.789 0.000 0.972 89 S CB -0.796 62.072 63.200 -0.553 0.000 0.814 89 S HN 1.248 nan 8.310 nan 0.000 0.477 90 G N 0.422 109.117 108.800 -0.175 0.000 2.255 90 G HA2 -0.143 3.818 3.960 0.001 0.000 0.196 90 G HA3 -0.143 3.818 3.960 0.001 0.000 0.196 90 G C -0.043 174.852 174.900 -0.008 0.000 0.998 90 G CA -0.098 44.983 45.100 -0.031 0.000 0.656 90 G HN 0.488 nan 8.290 nan 0.000 0.490 91 L N 3.176 124.329 121.223 -0.117 0.000 2.461 91 L HA 0.357 4.698 4.340 0.001 0.000 0.272 91 L C -1.178 175.748 176.870 0.093 0.000 1.197 91 L CA -1.472 53.307 54.840 -0.101 0.000 0.836 91 L CB 0.466 42.324 42.059 -0.335 0.000 1.105 91 L HN 0.069 nan 8.230 nan 0.000 0.477 92 P HA 0.089 nan 4.420 nan 0.000 0.279 92 P C -0.575 176.519 177.300 -0.342 0.000 1.239 92 P CA -0.385 62.663 63.100 -0.086 0.000 0.789 92 P CB 1.041 32.694 31.700 -0.078 0.000 0.933 93 V N 3.126 122.695 119.914 -0.576 0.000 2.617 93 V HA 0.214 4.334 4.120 0.001 0.000 0.304 93 V C 1.164 176.771 176.094 -0.812 0.000 1.040 93 V CA 1.294 62.842 62.300 -1.254 0.000 1.149 93 V CB -0.307 31.115 31.823 -0.668 0.000 0.914 93 V HN 1.040 nan 8.190 nan 0.000 0.487 94 S N 3.014 118.180 115.700 -0.890 0.000 2.680 94 S HA 0.403 4.874 4.470 0.001 0.000 0.276 94 S C -1.084 173.433 174.600 -0.139 0.000 1.189 94 S CA -1.123 56.875 58.200 -0.335 0.000 0.909 94 S CB 1.175 64.255 63.200 -0.200 0.000 1.227 94 S HN 0.578 nan 8.310 nan 0.000 0.501 95 E N 0.345 120.516 120.200 -0.048 0.000 2.301 95 E HA 0.583 4.933 4.350 0.001 0.000 0.275 95 E C -0.593 176.030 176.600 0.038 0.000 1.030 95 E CA -0.690 55.719 56.400 0.016 0.000 0.852 95 E CB 1.615 31.316 29.700 0.000 0.000 1.060 95 E HN 0.743 nan 8.360 nan 0.000 0.401 96 V N -0.583 119.362 119.914 0.051 0.000 2.971 96 V HA 0.457 4.577 4.120 0.001 0.000 0.309 96 V C -0.995 175.069 176.094 -0.050 0.000 1.130 96 V CA -1.167 61.139 62.300 0.009 0.000 0.964 96 V CB 2.260 34.098 31.823 0.024 0.000 1.029 96 V HN 0.462 nan 8.190 nan 0.000 0.427 97 D N 3.031 123.380 120.400 -0.085 0.000 2.193 97 D HA 0.759 5.400 4.640 0.001 0.000 0.249 97 D C -0.143 176.032 176.300 -0.208 0.000 1.034 97 D CA 0.100 54.024 54.000 -0.126 0.000 0.902 97 D CB 2.422 43.156 40.800 -0.110 0.000 1.182 97 D HN 0.935 nan 8.370 nan 0.000 0.436 98 I N -2.721 117.693 120.570 -0.259 0.000 3.174 98 I HA 0.682 4.853 4.170 0.001 0.000 0.313 98 I C -1.276 174.625 176.117 -0.361 0.000 1.155 98 I CA -1.041 60.051 61.300 -0.347 0.000 0.977 98 I CB 2.320 40.087 38.000 -0.388 0.000 1.248 98 I HN -0.021 nan 8.210 nan 0.000 0.453 99 V N 2.585 122.271 119.914 -0.380 0.000 2.488 99 V HA 0.388 4.508 4.120 0.001 0.000 0.293 99 V C 0.174 176.159 176.094 -0.183 0.000 1.027 99 V CA -0.444 61.696 62.300 -0.266 0.000 0.862 99 V CB 1.062 32.726 31.823 -0.265 0.000 1.008 99 V HN 1.142 nan 8.190 nan 0.000 0.428 100 C N 2.462 121.658 119.300 -0.173 0.000 2.604 100 C HA 1.040 5.501 4.460 0.001 0.000 0.416 100 C C 0.666 175.644 174.990 -0.020 0.000 1.566 100 C CA -0.114 58.834 59.018 -0.117 0.000 1.812 100 C CB 1.437 29.058 27.740 -0.198 0.000 2.028 100 C HN 0.899 nan 8.230 nan 0.000 0.489 101 T N -1.331 113.234 114.554 0.018 0.000 2.887 101 T HA 0.767 5.118 4.350 0.001 0.000 0.292 101 T C -1.104 173.628 174.700 0.054 0.000 1.087 101 T CA -0.663 61.456 62.100 0.031 0.000 1.009 101 T CB 1.221 70.102 68.868 0.021 0.000 1.203 101 T HN 0.819 nan 8.240 nan 0.000 0.518 102 L N 0.882 122.149 121.223 0.073 0.000 2.422 102 L HA 0.534 4.874 4.340 0.001 0.000 0.264 102 L C -2.695 174.230 176.870 0.092 0.000 0.984 102 L CA -2.718 52.172 54.840 0.084 0.000 0.819 102 L CB 3.029 45.186 42.059 0.164 0.000 1.330 102 L HN 0.481 nan 8.230 nan 0.000 0.410 103 P HA -0.005 nan 4.420 nan 0.000 0.267 103 P C 0.917 178.301 177.300 0.139 0.000 1.201 103 P CA -0.009 63.142 63.100 0.085 0.000 0.775 103 P CB 0.711 32.453 31.700 0.071 0.000 0.854 104 L N 1.828 123.136 121.223 0.141 0.000 2.021 104 L HA -0.218 4.122 4.340 0.001 0.000 0.215 104 L C 1.828 178.868 176.870 0.283 0.000 1.074 104 L CA 2.749 57.726 54.840 0.229 0.000 0.760 104 L CB -0.940 41.223 42.059 0.173 0.000 0.889 104 L HN 0.512 nan 8.230 nan 0.000 0.433 105 T N -4.959 109.700 114.554 0.175 0.000 3.194 105 T HA 0.009 4.359 4.350 0.001 0.000 0.251 105 T C 1.389 176.174 174.700 0.143 0.000 1.132 105 T CA 0.148 62.336 62.100 0.146 0.000 1.028 105 T CB 0.200 69.104 68.868 0.060 0.000 0.976 105 T HN 0.242 nan 8.240 nan 0.000 0.535 106 E N -0.047 120.251 120.200 0.163 0.000 2.290 106 E HA 0.153 4.504 4.350 0.001 0.000 0.199 106 E C 1.320 177.994 176.600 0.123 0.000 0.912 106 E CA 0.244 56.734 56.400 0.150 0.000 0.924 106 E CB -0.226 29.573 29.700 0.166 0.000 0.901 106 E HN 0.619 nan 8.360 nan 0.000 0.487 107 Y N 0.089 120.395 120.300 0.010 0.000 2.263 107 Y HA -0.110 4.440 4.550 0.001 0.000 0.292 107 Y C 0.318 176.053 175.900 -0.274 0.000 1.130 107 Y CA 1.111 59.120 58.100 -0.151 0.000 1.179 107 Y CB 0.243 38.558 38.460 -0.242 0.000 0.998 107 Y HN -0.117 nan 8.280 nan 0.000 0.532 108 Y N 0.225 120.643 120.300 0.198 0.000 2.496 108 Y HA 0.274 4.825 4.550 0.001 0.000 0.331 108 Y C 0.172 176.103 175.900 0.051 0.000 1.140 108 Y CA -1.160 57.011 58.100 0.119 0.000 1.166 108 Y CB 0.690 39.251 38.460 0.168 0.000 1.249 108 Y HN -0.119 nan 8.280 nan 0.000 0.479 109 D N 0.133 120.670 120.400 0.228 0.000 2.326 109 D HA 0.232 4.873 4.640 0.001 0.000 0.251 109 D C 0.602 176.965 176.300 0.105 0.000 1.023 109 D CA -0.424 53.645 54.000 0.116 0.000 0.966 109 D CB 1.378 42.222 40.800 0.075 0.000 1.156 109 D HN 0.573 nan 8.370 nan 0.000 0.494 110 R N 0.328 120.862 120.500 0.058 0.000 2.261 110 R HA -0.184 4.157 4.340 0.001 0.000 0.236 110 R C 0.657 176.978 176.300 0.035 0.000 1.141 110 R CA 1.493 57.614 56.100 0.036 0.000 1.001 110 R CB -0.307 30.005 30.300 0.020 0.000 0.866 110 R HN 0.398 nan 8.270 nan 0.000 0.468 111 N N -0.902 117.826 118.700 0.048 0.000 2.234 111 N HA 0.060 4.800 4.740 0.001 0.000 0.227 111 N C -0.850 174.690 175.510 0.051 0.000 1.151 111 N CA -0.327 52.746 53.050 0.039 0.000 0.865 111 N CB -0.034 38.473 38.487 0.035 0.000 1.066 111 N HN 0.098 nan 8.380 nan 0.000 0.515 112 N N -0.176 118.565 118.700 0.069 0.000 2.780 112 N HA -0.167 4.574 4.740 0.001 0.000 0.248 112 N C -1.319 174.300 175.510 0.180 0.000 1.102 112 N CA 0.293 53.375 53.050 0.053 0.000 0.697 112 N CB -0.579 37.898 38.487 -0.018 0.000 1.028 112 N HN 0.402 nan 8.380 nan 0.000 0.554 113 Q N 0.132 120.081 119.800 0.247 0.000 2.365 113 Q HA 0.411 4.752 4.340 0.001 0.000 0.269 113 Q C -2.521 173.615 176.000 0.226 0.000 1.061 113 Q CA -1.686 54.253 55.803 0.228 0.000 0.816 113 Q CB 1.975 30.776 28.738 0.106 0.000 1.325 113 Q HN 0.047 nan 8.270 nan 0.000 0.446 114 P HA -0.083 nan 4.420 nan 0.000 0.267 114 P C -0.104 177.058 177.300 -0.230 0.000 1.209 114 P CA 0.052 62.995 63.100 -0.262 0.000 0.763 114 P CB 0.460 31.957 31.700 -0.338 0.000 0.816 115 N N 3.296 121.828 118.700 -0.279 0.000 2.549 115 N HA -0.004 4.737 4.740 0.001 0.000 0.267 115 N C 0.758 176.146 175.510 -0.205 0.000 1.182 115 N CA 0.159 53.106 53.050 -0.171 0.000 1.019 115 N CB 0.075 38.498 38.487 -0.106 0.000 1.380 115 N HN 0.235 nan 8.380 nan 0.000 0.505 116 T N 2.013 116.471 114.554 -0.160 0.000 2.685 116 T HA -0.247 4.104 4.350 0.001 0.000 0.268 116 T C 1.509 176.149 174.700 -0.100 0.000 1.034 116 T CA 1.523 63.543 62.100 -0.133 0.000 1.149 116 T CB -0.044 68.773 68.868 -0.086 0.000 0.860 116 T HN 0.666 nan 8.240 nan 0.000 0.449 117 E N 0.875 121.025 120.200 -0.084 0.000 2.058 117 E HA -0.215 4.136 4.350 0.001 0.000 0.194 117 E C 2.104 178.659 176.600 -0.076 0.000 0.997 117 E CA 1.249 57.604 56.400 -0.075 0.000 0.801 117 E CB -0.054 29.602 29.700 -0.073 0.000 0.746 117 E HN 0.353 nan 8.360 nan 0.000 0.450 118 N N 0.639 119.300 118.700 -0.066 0.000 2.106 118 N HA -0.120 4.620 4.740 0.001 0.000 0.188 118 N C 2.087 177.646 175.510 0.081 0.000 1.029 118 N CA 1.226 54.281 53.050 0.008 0.000 0.848 118 N CB -0.298 38.233 38.487 0.073 0.000 1.007 118 N HN 0.278 nan 8.380 nan 0.000 0.423 119 I N 1.751 122.302 120.570 -0.032 0.000 2.118 119 I HA -0.256 3.914 4.170 0.001 0.000 0.241 119 I C 2.082 178.215 176.117 0.026 0.000 1.070 119 I CA 1.247 62.528 61.300 -0.032 0.000 1.327 119 I CB -0.245 37.651 38.000 -0.175 0.000 1.034 119 I HN 0.083 nan 8.210 nan 0.000 0.405 120 E N 0.505 120.701 120.200 -0.007 0.000 2.110 120 E HA -0.249 4.101 4.350 0.001 0.000 0.193 120 E C 2.154 178.774 176.600 0.033 0.000 0.988 120 E CA 1.057 57.460 56.400 0.006 0.000 0.804 120 E CB -0.458 29.230 29.700 -0.019 0.000 0.745 120 E HN 0.455 nan 8.360 nan 0.000 0.458 121 R N 0.851 121.368 120.500 0.028 0.000 2.096 121 R HA -0.123 4.218 4.340 0.001 0.000 0.235 121 R C 2.263 178.661 176.300 0.164 0.000 1.127 121 R CA 1.155 57.273 56.100 0.029 0.000 0.968 121 R CB 0.103 30.337 30.300 -0.111 0.000 0.861 121 R HN -0.115 nan 8.270 nan 0.000 0.440 122 K N 1.233 121.788 120.400 0.258 0.000 2.025 122 K HA -0.134 4.187 4.320 0.001 0.000 0.207 122 K C 1.836 178.586 176.600 0.251 0.000 1.049 122 K CA 1.662 58.110 56.287 0.268 0.000 0.933 122 K CB -0.069 32.559 32.500 0.214 0.000 0.714 122 K HN 0.199 nan 8.250 nan 0.000 0.438 123 K N 0.095 120.607 120.400 0.185 0.000 2.032 123 K HA -0.121 4.199 4.320 0.001 0.000 0.209 123 K C 2.149 178.854 176.600 0.175 0.000 1.048 123 K CA 1.491 57.884 56.287 0.177 0.000 0.927 123 K CB -0.239 32.310 32.500 0.081 0.000 0.712 123 K HN 0.150 nan 8.250 nan 0.000 0.441 124 A N 1.769 124.648 122.820 0.098 0.000 2.024 124 A HA -0.235 4.086 4.320 0.001 0.000 0.220 124 A C 1.913 179.511 177.584 0.023 0.000 1.164 124 A CA 1.858 53.927 52.037 0.053 0.000 0.643 124 A CB -0.655 18.357 19.000 0.019 0.000 0.806 124 A HN 0.299 nan 8.150 nan 0.000 0.451 125 N N -0.642 118.051 118.700 -0.011 0.000 2.149 125 N HA -0.126 4.614 4.740 0.001 0.000 0.188 125 N C 0.895 176.225 175.510 -0.300 0.000 1.019 125 N CA 1.482 54.416 53.050 -0.193 0.000 0.857 125 N CB -0.477 37.825 38.487 -0.309 0.000 0.997 125 N HN 0.449 nan 8.380 nan 0.000 0.426 126 F N -0.495 119.434 119.950 -0.035 0.000 2.804 126 F HA 0.203 4.730 4.527 0.001 0.000 0.303 126 F C 1.648 177.453 175.800 0.008 0.000 1.154 126 F CA 0.027 58.011 58.000 -0.026 0.000 1.401 126 F CB 0.229 39.197 39.000 -0.054 0.000 1.106 126 F HN -0.112 nan 8.300 nan 0.000 0.568 127 R N 0.610 121.172 120.500 0.103 0.000 2.246 127 R HA 0.069 4.410 4.340 0.001 0.000 0.199 127 R C 0.380 176.708 176.300 0.047 0.000 0.984 127 R CA 0.212 56.358 56.100 0.077 0.000 1.015 127 R CB -0.211 30.118 30.300 0.048 0.000 0.930 127 R HN 0.075 nan 8.270 nan 0.000 0.475 128 K N 2.278 122.684 120.400 0.010 0.000 2.448 128 K HA -0.012 4.308 4.320 0.001 0.000 0.278 128 K C -0.167 176.442 176.600 0.016 0.000 1.009 128 K CA 0.406 56.688 56.287 -0.008 0.000 0.995 128 K CB 0.391 32.855 32.500 -0.059 0.000 0.917 128 K HN 0.073 nan 8.250 nan 0.000 0.481 129 K N 3.300 123.708 120.400 0.012 0.000 2.185 129 K HA 0.374 4.695 4.320 0.001 0.000 0.271 129 K C -0.305 176.283 176.600 -0.020 0.000 1.013 129 K CA -0.444 55.850 56.287 0.011 0.000 0.943 129 K CB 1.118 33.631 32.500 0.021 0.000 0.998 129 K HN 0.533 nan 8.250 nan 0.000 0.468 130 I N 1.135 121.663 120.570 -0.069 0.000 2.730 130 I HA 0.286 4.456 4.170 0.001 0.000 0.298 130 I C -1.064 175.053 176.117 -0.000 0.000 1.089 130 I CA -0.367 60.883 61.300 -0.082 0.000 1.041 130 I CB 2.514 40.304 38.000 -0.349 0.000 1.235 130 I HN 0.992 nan 8.210 nan 0.000 0.423 131 T N 4.480 119.095 114.554 0.102 0.000 2.906 131 T HA 0.649 5.000 4.350 0.001 0.000 0.295 131 T C -1.212 173.579 174.700 0.152 0.000 1.061 131 T CA -0.733 61.432 62.100 0.108 0.000 1.000 131 T CB 1.887 70.808 68.868 0.088 0.000 1.103 131 T HN 0.470 nan 8.240 nan 0.000 0.486 132 L N 2.289 123.544 121.223 0.054 0.000 2.356 132 L HA 0.598 4.939 4.340 0.001 0.000 0.277 132 L C -0.832 175.947 176.870 -0.151 0.000 0.996 132 L CA -0.578 54.205 54.840 -0.094 0.000 0.822 132 L CB 1.542 43.560 42.059 -0.068 0.000 1.256 132 L HN 0.685 nan 8.230 nan 0.000 0.413 133 N N 3.494 122.031 118.700 -0.272 0.000 2.458 133 N HA 0.296 5.037 4.740 0.001 0.000 0.258 133 N C 1.082 176.444 175.510 -0.246 0.000 1.219 133 N CA 0.993 53.869 53.050 -0.290 0.000 0.902 133 N CB 0.788 38.981 38.487 -0.491 0.000 1.076 133 N HN 0.945 nan 8.380 nan 0.000 0.455 134 G N -0.171 108.521 108.800 -0.180 0.000 2.203 134 G HA2 -0.124 3.836 3.960 0.001 0.000 0.263 134 G HA3 -0.124 3.836 3.960 0.001 0.000 0.263 134 G C 0.374 175.196 174.900 -0.130 0.000 1.012 134 G CA 0.546 45.554 45.100 -0.153 0.000 0.749 134 G HN 0.986 nan 8.290 nan 0.000 0.512 135 G N -1.079 107.657 108.800 -0.107 0.000 2.576 135 G HA2 0.637 4.598 3.960 0.001 0.000 0.290 135 G HA3 0.637 4.598 3.960 0.001 0.000 0.290 135 G C -1.298 173.581 174.900 -0.034 0.000 1.442 135 G CA 0.312 45.370 45.100 -0.071 0.000 0.792 135 G HN 0.708 nan 8.290 nan 0.000 0.491 136 D N -0.899 119.491 120.400 -0.017 0.000 2.268 136 D HA 0.664 5.305 4.640 0.001 0.000 0.249 136 D C 0.233 176.560 176.300 0.045 0.000 1.008 136 D CA -0.096 53.902 54.000 -0.003 0.000 0.939 136 D CB 1.984 42.764 40.800 -0.034 0.000 1.170 136 D HN 0.601 nan 8.370 nan 0.000 0.468 137 T N -1.992 112.608 114.554 0.076 0.000 2.940 137 T HA 0.554 4.905 4.350 0.001 0.000 0.288 137 T C 0.158 174.964 174.700 0.177 0.000 1.045 137 T CA -0.819 61.400 62.100 0.198 0.000 1.018 137 T CB 0.556 69.551 68.868 0.211 0.000 1.151 137 T HN 0.238 nan 8.240 nan 0.000 0.529 138 F N 1.039 121.086 119.950 0.163 0.000 2.444 138 F HA 0.429 4.957 4.527 0.001 0.000 0.331 138 F C 1.330 177.233 175.800 0.171 0.000 1.167 138 F CA -0.085 57.986 58.000 0.118 0.000 1.262 138 F CB 0.678 39.718 39.000 0.067 0.000 1.196 138 F HN 0.548 nan 8.300 nan 0.000 0.583 139 T N 3.942 118.649 114.554 0.255 0.000 2.791 139 T HA 0.473 4.823 4.350 0.001 0.000 0.288 139 T C -0.090 174.699 174.700 0.149 0.000 0.999 139 T CA -0.460 61.754 62.100 0.189 0.000 0.952 139 T CB 0.382 69.303 68.868 0.088 0.000 0.938 139 T HN 0.255 nan 8.240 nan 0.000 0.444 140 I N 4.580 125.240 120.570 0.149 0.000 2.379 140 I HA 0.202 4.373 4.170 0.001 0.000 0.290 140 I C 1.044 177.184 176.117 0.038 0.000 1.063 140 I CA -0.486 60.845 61.300 0.051 0.000 1.351 140 I CB 0.760 38.777 38.000 0.029 0.000 1.410 140 I HN 0.455 nan 8.210 nan 0.000 0.505 141 K N 3.940 124.341 120.400 0.001 0.000 3.257 141 K HA 0.153 4.473 4.320 0.001 0.000 0.185 141 K C -0.025 176.561 176.600 -0.023 0.000 1.120 141 K CA 0.062 56.348 56.287 -0.003 0.000 1.419 141 K CB -0.378 32.117 32.500 -0.009 0.000 1.952 141 K HN 0.470 nan 8.250 nan 0.000 0.477 142 D N 0.840 121.214 120.400 -0.044 0.000 2.382 142 D HA 0.192 4.832 4.640 0.001 0.000 0.245 142 D C -1.183 175.059 176.300 -0.097 0.000 1.120 142 D CA -0.041 53.925 54.000 -0.056 0.000 0.890 142 D CB 0.797 41.564 40.800 -0.056 0.000 1.201 142 D HN -0.134 nan 8.370 nan 0.000 0.433 143 V N 4.210 124.072 119.914 -0.087 0.000 2.525 143 V HA 0.366 4.486 4.120 0.001 0.000 0.299 143 V C -0.036 176.001 176.094 -0.095 0.000 1.034 143 V CA -0.823 61.397 62.300 -0.133 0.000 0.863 143 V CB 1.624 33.378 31.823 -0.116 0.000 0.999 143 V HN 0.498 nan 8.190 nan 0.000 0.423 144 K N 2.900 123.228 120.400 -0.119 0.000 2.221 144 K HA 0.885 5.206 4.320 0.001 0.000 0.243 144 K C -1.337 175.236 176.600 -0.045 0.000 0.968 144 K CA -0.829 55.421 56.287 -0.062 0.000 0.846 144 K CB 2.691 35.154 32.500 -0.062 0.000 1.141 144 K HN 0.420 nan 8.250 nan 0.000 0.434 145 V N 2.624 122.557 119.914 0.033 0.000 2.735 145 V HA 0.505 4.626 4.120 0.001 0.000 0.310 145 V C -0.520 175.651 176.094 0.129 0.000 1.061 145 V CA -0.837 61.518 62.300 0.091 0.000 0.913 145 V CB 1.762 33.683 31.823 0.164 0.000 1.005 145 V HN 0.722 nan 8.190 nan 0.000 0.428 146 M N 5.262 124.864 119.600 0.003 0.000 2.619 146 M HA 0.542 5.023 4.480 0.001 0.000 0.297 146 M C -2.893 173.163 176.300 -0.407 0.000 1.229 146 M CA -1.810 53.349 55.300 -0.234 0.000 0.860 146 M CB 3.251 35.774 32.600 -0.129 0.000 1.741 146 M HN 0.352 nan 8.290 nan 0.000 0.462 147 P HA 0.149 nan 4.420 nan 0.000 0.277 147 P C -0.398 176.810 177.300 -0.154 0.000 1.240 147 P CA 0.008 62.821 63.100 -0.478 0.000 0.798 147 P CB 1.167 32.578 31.700 -0.481 0.000 0.979 148 E N 0.968 121.143 120.200 -0.041 0.000 1.997 148 E HA -0.188 4.163 4.350 0.001 0.000 0.201 148 E C 1.993 178.588 176.600 -0.008 0.000 1.011 148 E CA 1.815 58.209 56.400 -0.009 0.000 0.847 148 E CB -0.617 29.094 29.700 0.018 0.000 0.787 148 E HN 0.455 nan 8.360 nan 0.000 0.472 149 S N 0.261 115.966 115.700 0.009 0.000 2.370 149 S HA -0.161 4.309 4.470 0.001 0.000 0.226 149 S C 2.086 176.683 174.600 -0.005 0.000 1.033 149 S CA 1.091 59.293 58.200 0.003 0.000 1.011 149 S CB -0.396 62.810 63.200 0.011 0.000 0.852 149 S HN 0.222 nan 8.310 nan 0.000 0.457 150 I N 2.117 122.688 120.570 0.001 0.000 2.194 150 I HA -0.151 4.020 4.170 0.001 0.000 0.246 150 I C -0.870 175.247 176.117 -0.001 0.000 1.093 150 I CA 1.285 62.586 61.300 0.000 0.000 1.355 150 I CB -1.430 36.580 38.000 0.016 0.000 1.046 150 I HN 0.319 nan 8.210 nan 0.000 0.413 151 P HA -0.148 nan 4.420 nan 0.000 0.219 151 P C 1.367 178.682 177.300 0.025 0.000 1.146 151 P CA 1.469 64.561 63.100 -0.014 0.000 0.808 151 P CB -0.034 31.640 31.700 -0.045 0.000 0.779 152 A N -0.321 122.503 122.820 0.007 0.000 2.125 152 A HA 0.005 4.326 4.320 0.001 0.000 0.219 152 A C 2.138 179.716 177.584 -0.011 0.000 1.156 152 A CA 1.720 53.758 52.037 0.001 0.000 0.671 152 A CB -1.423 17.570 19.000 -0.013 0.000 0.794 152 A HN 0.318 nan 8.150 nan 0.000 0.459 153 G N -3.037 105.756 108.800 -0.011 0.000 3.233 153 G HA2 0.156 4.117 3.960 0.001 0.000 0.234 153 G HA3 0.156 4.117 3.960 0.001 0.000 0.234 153 G C 1.009 175.883 174.900 -0.044 0.000 1.137 153 G CA 0.421 45.485 45.100 -0.060 0.000 0.763 153 G HN 0.420 nan 8.290 nan 0.000 0.549 154 Y N 1.560 121.795 120.300 -0.108 0.000 2.165 154 Y HA -0.143 4.407 4.550 0.001 0.000 0.286 154 Y C 2.487 178.313 175.900 -0.123 0.000 1.155 154 Y CA 1.943 59.979 58.100 -0.107 0.000 1.164 154 Y CB 0.040 38.449 38.460 -0.086 0.000 0.978 154 Y HN 0.357 nan 8.280 nan 0.000 0.513 155 E N -1.025 119.071 120.200 -0.172 0.000 2.130 155 E HA -0.215 4.135 4.350 0.001 0.000 0.196 155 E C 2.194 178.600 176.600 -0.322 0.000 0.998 155 E CA 1.660 57.908 56.400 -0.253 0.000 0.806 155 E CB -0.196 29.427 29.700 -0.128 0.000 0.738 155 E HN 0.349 nan 8.360 nan 0.000 0.459 156 V N 0.916 120.623 119.914 -0.344 0.000 2.302 156 V HA -0.201 3.920 4.120 0.001 0.000 0.243 156 V C 2.284 178.125 176.094 -0.422 0.000 1.036 156 V CA 1.103 63.123 62.300 -0.466 0.000 1.020 156 V CB -0.367 31.017 31.823 -0.732 0.000 0.657 156 V HN 0.248 nan 8.190 nan 0.000 0.453 157 L N -0.267 120.741 121.223 -0.358 0.000 2.051 157 L HA -0.332 4.008 4.340 0.001 0.000 0.214 157 L C 2.719 179.395 176.870 -0.324 0.000 1.076 157 L CA 1.846 56.518 54.840 -0.280 0.000 0.758 157 L CB -0.623 41.355 42.059 -0.134 0.000 0.890 157 L HN 0.420 nan 8.230 nan 0.000 0.433 158 Q N -0.145 119.348 119.800 -0.511 0.000 2.112 158 Q HA -0.249 4.092 4.340 0.001 0.000 0.206 158 Q C 1.836 177.673 176.000 -0.272 0.000 0.987 158 Q CA 2.077 57.593 55.803 -0.477 0.000 0.858 158 Q CB -0.083 28.278 28.738 -0.628 0.000 0.905 158 Q HN 0.683 nan 8.270 nan 0.000 0.420 159 E N -0.421 119.629 120.200 -0.250 0.000 2.489 159 E HA 0.031 4.381 4.350 0.001 0.000 0.193 159 E C -0.080 176.432 176.600 -0.146 0.000 1.057 159 E CA -0.174 56.128 56.400 -0.163 0.000 0.866 159 E CB 0.235 29.857 29.700 -0.130 0.000 0.916 159 E HN 0.065 nan 8.360 nan 0.000 0.500 160 L N 1.853 122.957 121.223 -0.199 0.000 2.439 160 L HA 0.225 4.566 4.340 0.001 0.000 0.259 160 L C 0.100 176.896 176.870 -0.123 0.000 1.129 160 L CA -0.153 54.562 54.840 -0.208 0.000 0.803 160 L CB 0.948 42.815 42.059 -0.319 0.000 1.161 160 L HN -0.109 nan 8.230 nan 0.000 0.462 161 D N -0.357 119.993 120.400 -0.083 0.000 2.339 161 D HA 0.067 4.707 4.640 0.001 0.000 0.245 161 D C 0.985 177.268 176.300 -0.028 0.000 1.115 161 D CA -0.049 53.931 54.000 -0.033 0.000 0.917 161 D CB 0.904 41.708 40.800 0.005 0.000 1.192 161 D HN 0.584 nan 8.370 nan 0.000 0.428 162 E N 2.514 122.707 120.200 -0.012 0.000 2.265 162 E HA -0.178 4.172 4.350 0.001 0.000 0.196 162 E C 1.345 177.954 176.600 0.014 0.000 0.996 162 E CA 0.998 57.398 56.400 0.000 0.000 0.832 162 E CB -0.179 29.525 29.700 0.008 0.000 0.756 162 E HN 0.533 nan 8.360 nan 0.000 0.491 163 L N 1.020 122.255 121.223 0.020 0.000 2.592 163 L HA 0.140 4.480 4.340 0.001 0.000 0.227 163 L C 0.327 177.227 176.870 0.050 0.000 1.127 163 L CA -0.178 54.682 54.840 0.033 0.000 0.884 163 L CB -0.059 42.020 42.059 0.033 0.000 1.065 163 L HN -0.110 nan 8.230 nan 0.000 0.457 164 D N 0.076 120.502 120.400 0.043 0.000 2.313 164 D HA 0.157 4.798 4.640 0.001 0.000 0.247 164 D C -0.063 176.282 176.300 0.075 0.000 1.094 164 D CA 0.292 54.337 54.000 0.075 0.000 0.925 164 D CB 1.709 42.504 40.800 -0.008 0.000 1.188 164 D HN -0.223 nan 8.370 nan 0.000 0.430 165 S N 1.226 117.015 115.700 0.148 0.000 2.707 165 S HA 0.397 4.868 4.470 0.001 0.000 0.312 165 S C -1.135 173.586 174.600 0.201 0.000 1.116 165 S CA -0.790 57.500 58.200 0.149 0.000 1.078 165 S CB 0.256 63.555 63.200 0.166 0.000 0.997 165 S HN 0.293 nan 8.310 nan 0.000 0.477 166 L N 6.187 127.479 121.223 0.115 0.000 2.276 166 L HA 0.570 4.911 4.340 0.001 0.000 0.286 166 L C -0.759 176.148 176.870 0.063 0.000 1.061 166 L CA -0.288 54.613 54.840 0.101 0.000 0.807 166 L CB 1.056 43.110 42.059 -0.009 0.000 1.177 166 L HN 0.667 nan 8.230 nan 0.000 0.429 167 L N 7.246 128.480 121.223 0.019 0.000 2.255 167 L HA 0.426 4.767 4.340 0.001 0.000 0.289 167 L C -0.741 176.026 176.870 -0.171 0.000 1.046 167 L CA -0.329 54.425 54.840 -0.145 0.000 0.816 167 L CB 0.747 42.552 42.059 -0.423 0.000 1.197 167 L HN 0.659 nan 8.230 nan 0.000 0.427 168 I N 6.315 126.795 120.570 -0.150 0.000 2.307 168 I HA 0.298 4.468 4.170 0.001 0.000 0.289 168 I C -0.052 175.966 176.117 -0.166 0.000 1.021 168 I CA -0.246 60.972 61.300 -0.135 0.000 1.224 168 I CB 1.314 39.263 38.000 -0.085 0.000 1.376 168 I HN 0.435 nan 8.210 nan 0.000 0.470 169 I N 5.612 126.077 120.570 -0.175 0.000 2.330 169 I HA 0.219 4.390 4.170 0.001 0.000 0.286 169 I C -0.474 175.578 176.117 -0.107 0.000 1.025 169 I CA -0.261 60.940 61.300 -0.166 0.000 1.197 169 I CB 1.036 38.923 38.000 -0.188 0.000 1.358 169 I HN 0.479 nan 8.210 nan 0.000 0.467 170 D N 7.346 127.702 120.400 -0.074 0.000 2.460 170 D HA 0.283 4.923 4.640 0.001 0.000 0.232 170 D C -1.154 175.127 176.300 -0.031 0.000 1.079 170 D CA -0.473 53.498 54.000 -0.047 0.000 0.864 170 D CB 1.328 42.109 40.800 -0.031 0.000 1.048 170 D HN 0.213 nan 8.370 nan 0.000 0.523 171 L N 4.135 125.338 121.223 -0.034 0.000 2.265 171 L HA 0.712 5.052 4.340 0.001 0.000 0.289 171 L C 0.386 177.243 176.870 -0.021 0.000 1.033 171 L CA -0.107 54.719 54.840 -0.023 0.000 0.814 171 L CB 1.217 43.260 42.059 -0.027 0.000 1.203 171 L HN 0.360 nan 8.230 nan 0.000 0.423 172 G N 2.541 111.332 108.800 -0.015 0.000 2.671 172 G HA2 0.439 4.400 3.960 0.001 0.000 0.275 172 G HA3 0.439 4.400 3.960 0.001 0.000 0.275 172 G C 0.664 175.551 174.900 -0.021 0.000 1.368 172 G CA -0.210 44.878 45.100 -0.020 0.000 1.044 172 G HN 0.780 nan 8.290 nan 0.000 0.543 173 G N -1.359 107.425 108.800 -0.027 0.000 2.408 173 G HA2 0.042 4.003 3.960 0.001 0.000 0.217 173 G HA3 0.042 4.003 3.960 0.001 0.000 0.217 173 G C 1.340 176.226 174.900 -0.023 0.000 1.150 173 G CA 2.235 47.317 45.100 -0.029 0.000 0.776 173 G HN 1.196 nan 8.290 nan 0.000 0.542 174 T N -2.984 111.558 114.554 -0.020 0.000 3.087 174 T HA 0.346 4.696 4.350 0.001 0.000 0.283 174 T C 0.471 175.170 174.700 -0.001 0.000 0.956 174 T CA 0.682 62.774 62.100 -0.013 0.000 0.894 174 T CB 0.528 69.385 68.868 -0.019 0.000 1.160 174 T HN 0.495 nan 8.240 nan 0.000 0.532 175 T N 0.281 114.835 114.554 0.001 0.000 2.883 175 T HA 0.749 5.099 4.350 0.001 0.000 0.301 175 T C -1.668 173.045 174.700 0.022 0.000 1.158 175 T CA -0.938 61.172 62.100 0.015 0.000 1.007 175 T CB 2.164 71.041 68.868 0.015 0.000 1.186 175 T HN 0.225 nan 8.240 nan 0.000 0.499 176 L N 1.409 122.660 121.223 0.045 0.000 2.376 176 L HA 0.729 5.069 4.340 0.001 0.000 0.275 176 L C -1.731 175.192 176.870 0.088 0.000 0.987 176 L CA -0.274 54.599 54.840 0.055 0.000 0.828 176 L CB 1.587 43.688 42.059 0.070 0.000 1.249 176 L HN 0.722 nan 8.230 nan 0.000 0.409 177 D N 6.212 126.647 120.400 0.058 0.000 2.391 177 D HA 0.558 5.199 4.640 0.001 0.000 0.245 177 D C -0.658 175.667 176.300 0.041 0.000 1.069 177 D CA 0.203 54.248 54.000 0.075 0.000 0.831 177 D CB 2.205 43.034 40.800 0.049 0.000 1.204 177 D HN 0.467 nan 8.370 nan 0.000 0.503 178 I N 1.282 121.905 120.570 0.087 0.000 2.545 178 I HA 0.411 4.582 4.170 0.001 0.000 0.292 178 I C -0.314 175.827 176.117 0.040 0.000 1.040 178 I CA -0.637 60.635 61.300 -0.046 0.000 1.068 178 I CB 2.011 39.882 38.000 -0.216 0.000 1.251 178 I HN 0.292 nan 8.210 nan 0.000 0.424 179 S N 4.366 120.041 115.700 -0.042 0.000 2.533 179 S HA 0.426 4.897 4.470 0.001 0.000 0.271 179 S C -1.225 173.395 174.600 0.033 0.000 1.143 179 S CA -0.891 57.341 58.200 0.054 0.000 0.891 179 S CB 2.008 65.215 63.200 0.012 0.000 1.105 179 S HN 0.669 nan 8.310 nan 0.000 0.468 180 Q N 1.947 121.833 119.800 0.144 0.000 2.325 180 Q HA 0.698 5.038 4.340 0.001 0.000 0.262 180 Q C -1.600 174.452 176.000 0.086 0.000 0.968 180 Q CA -0.676 55.213 55.803 0.143 0.000 0.877 180 Q CB 1.406 30.320 28.738 0.294 0.000 1.253 180 Q HN 0.713 nan 8.270 nan 0.000 0.448 181 V N 4.191 124.142 119.914 0.061 0.000 2.735 181 V HA 0.434 4.555 4.120 0.001 0.000 0.310 181 V C -0.169 175.952 176.094 0.045 0.000 1.061 181 V CA -1.055 61.271 62.300 0.043 0.000 0.913 181 V CB 1.959 33.797 31.823 0.025 0.000 1.005 181 V HN 0.886 nan 8.190 nan 0.000 0.428 182 M N 2.272 121.899 119.600 0.044 0.000 2.241 182 M HA 0.319 4.800 4.480 0.001 0.000 0.335 182 M C 1.032 177.339 176.300 0.011 0.000 1.122 182 M CA 0.086 55.408 55.300 0.037 0.000 1.164 182 M CB 0.557 33.181 32.600 0.040 0.000 1.459 182 M HN 0.887 nan 8.290 nan 0.000 0.461 183 G N 1.595 110.387 108.800 -0.013 0.000 2.464 183 G HA2 -0.007 3.953 3.960 0.001 0.000 0.231 183 G HA3 -0.007 3.953 3.960 0.001 0.000 0.231 183 G C 0.446 175.327 174.900 -0.032 0.000 1.267 183 G CA -0.201 44.866 45.100 -0.055 0.000 0.863 183 G HN 0.883 nan 8.290 nan 0.000 0.559 184 K N -0.461 119.901 120.400 -0.063 0.000 3.349 184 K HA -0.204 4.117 4.320 0.001 0.000 0.310 184 K C 0.930 177.586 176.600 0.094 0.000 1.267 184 K CA 0.744 57.016 56.287 -0.025 0.000 0.920 184 K CB -1.333 31.158 32.500 -0.015 0.000 1.240 184 K HN 0.662 nan 8.250 nan 0.000 0.453 185 L N -0.051 121.223 121.223 0.086 0.000 3.597 185 L HA -0.258 4.082 4.340 0.001 0.000 0.440 185 L C 0.909 177.833 176.870 0.089 0.000 1.277 185 L CA 0.719 55.630 54.840 0.118 0.000 0.852 185 L CB -1.073 41.112 42.059 0.211 0.000 1.708 185 L HN 0.504 nan 8.230 nan 0.000 0.885 186 S N -1.656 114.081 115.700 0.063 0.000 2.631 186 S HA 0.520 4.990 4.470 0.001 0.000 0.217 186 S C 0.752 175.386 174.600 0.056 0.000 0.958 186 S CA 0.334 58.567 58.200 0.054 0.000 0.920 186 S CB 1.001 64.225 63.200 0.039 0.000 0.776 186 S HN 1.039 nan 8.310 nan 0.000 0.517 187 G N 0.206 109.043 108.800 0.063 0.000 2.358 187 G HA2 0.433 4.393 3.960 0.001 0.000 0.301 187 G HA3 0.433 4.393 3.960 0.001 0.000 0.301 187 G C -2.050 172.886 174.900 0.061 0.000 1.539 187 G CA -1.021 44.119 45.100 0.067 0.000 0.893 187 G HN 0.149 nan 8.290 nan 0.000 0.636 188 I N 1.468 122.074 120.570 0.059 0.000 2.389 188 I HA 0.408 4.578 4.170 0.001 0.000 0.288 188 I C 1.344 177.465 176.117 0.007 0.000 0.999 188 I CA -0.287 61.020 61.300 0.013 0.000 1.129 188 I CB 1.901 39.867 38.000 -0.056 0.000 1.288 188 I HN 0.638 nan 8.210 nan 0.000 0.444 189 S N 4.224 119.937 115.700 0.021 0.000 2.441 189 S HA 0.239 4.709 4.470 0.001 0.000 0.224 189 S C 0.653 175.262 174.600 0.014 0.000 1.043 189 S CA 0.051 58.270 58.200 0.031 0.000 0.948 189 S CB 0.226 63.463 63.200 0.062 0.000 0.810 189 S HN 0.555 nan 8.310 nan 0.000 0.504 190 K N 0.100 120.520 120.400 0.033 0.000 2.561 190 K HA 0.475 4.795 4.320 0.001 0.000 0.254 190 K C -2.162 174.501 176.600 0.105 0.000 0.942 190 K CA -0.668 55.639 56.287 0.032 0.000 0.818 190 K CB 1.411 33.899 32.500 -0.021 0.000 1.306 190 K HN 0.038 nan 8.250 nan 0.000 0.435 191 I N 3.588 124.182 120.570 0.041 0.000 2.603 191 I HA 0.468 4.638 4.170 0.001 0.000 0.300 191 I C -1.004 175.258 176.117 0.242 0.000 1.017 191 I CA -0.733 60.614 61.300 0.079 0.000 1.098 191 I CB 1.503 39.432 38.000 -0.117 0.000 1.279 191 I HN 0.707 nan 8.210 nan 0.000 0.437 192 Y N 2.565 122.965 120.300 0.167 0.000 2.442 192 Y HA 0.645 5.196 4.550 0.001 0.000 0.330 192 Y C -0.484 175.487 175.900 0.119 0.000 1.100 192 Y CA -0.576 57.630 58.100 0.176 0.000 1.034 192 Y CB 2.125 40.787 38.460 0.337 0.000 1.285 192 Y HN 0.628 nan 8.280 nan 0.000 0.440 193 G N 3.693 112.302 108.800 -0.318 0.000 2.662 193 G HA2 0.442 4.403 3.960 0.001 0.000 0.302 193 G HA3 0.442 4.403 3.960 0.001 0.000 0.302 193 G C -2.354 172.438 174.900 -0.180 0.000 1.389 193 G CA -0.610 44.436 45.100 -0.090 0.000 0.998 193 G HN 0.456 nan 8.290 nan 0.000 0.502 194 D N 1.018 121.447 120.400 0.048 0.000 2.505 194 D HA 0.299 4.940 4.640 0.001 0.000 0.250 194 D C 1.215 177.545 176.300 0.050 0.000 1.164 194 D CA -0.475 53.568 54.000 0.070 0.000 0.870 194 D CB 1.797 42.724 40.800 0.212 0.000 1.160 194 D HN 0.261 nan 8.370 nan 0.000 0.549 195 S N 1.229 116.944 115.700 0.024 0.000 2.603 195 S HA -0.032 4.439 4.470 0.001 0.000 0.220 195 S C 1.102 175.715 174.600 0.022 0.000 0.967 195 S CA 0.200 58.413 58.200 0.021 0.000 0.920 195 S CB -0.207 63.003 63.200 0.016 0.000 0.773 195 S HN 0.293 nan 8.310 nan 0.000 0.529 196 S N 0.315 116.033 115.700 0.030 0.000 2.663 196 S HA 0.467 4.938 4.470 0.001 0.000 0.243 196 S C -0.161 174.456 174.600 0.029 0.000 1.009 196 S CA -0.673 57.542 58.200 0.026 0.000 0.988 196 S CB -0.140 63.076 63.200 0.028 0.000 0.896 196 S HN 0.480 nan 8.310 nan 0.000 0.502 197 L N 1.486 122.730 121.223 0.034 0.000 2.376 197 L HA 0.790 5.131 4.340 0.001 0.000 0.275 197 L C -0.118 176.763 176.870 0.019 0.000 0.987 197 L CA -0.200 54.658 54.840 0.030 0.000 0.828 197 L CB 1.496 43.584 42.059 0.048 0.000 1.249 197 L HN 0.476 nan 8.230 nan 0.000 0.409 198 G N 1.990 110.795 108.800 0.008 0.000 2.550 198 G HA2 0.310 4.270 3.960 0.001 0.000 0.293 198 G HA3 0.310 4.270 3.960 0.001 0.000 0.293 198 G C 0.178 175.075 174.900 -0.006 0.000 1.402 198 G CA -0.410 44.689 45.100 -0.001 0.000 0.784 198 G HN 0.215 nan 8.290 nan 0.000 0.482 199 V N 1.115 121.022 119.914 -0.012 0.000 2.568 199 V HA -0.186 3.935 4.120 0.001 0.000 0.253 199 V C 3.177 179.263 176.094 -0.013 0.000 1.072 199 V CA 2.878 65.170 62.300 -0.013 0.000 1.084 199 V CB -0.525 31.287 31.823 -0.018 0.000 0.676 199 V HN 0.972 nan 8.190 nan 0.000 0.469 200 S N 0.322 116.013 115.700 -0.015 0.000 2.419 200 S HA -0.252 4.218 4.470 0.001 0.000 0.235 200 S C 1.989 176.584 174.600 -0.009 0.000 1.019 200 S CA 1.851 60.042 58.200 -0.015 0.000 0.982 200 S CB -0.748 62.442 63.200 -0.018 0.000 0.789 200 S HN 0.606 nan 8.310 nan 0.000 0.490 201 L N 1.021 122.241 121.223 -0.005 0.000 2.079 201 L HA -0.084 4.257 4.340 0.001 0.000 0.210 201 L C 2.314 179.184 176.870 -0.000 0.000 1.081 201 L CA 1.579 56.419 54.840 -0.001 0.000 0.752 201 L CB -0.276 41.784 42.059 0.002 0.000 0.896 201 L HN 0.290 nan 8.230 nan 0.000 0.433 202 V N -1.121 118.792 119.914 -0.001 0.000 2.446 202 V HA -0.191 3.930 4.120 0.001 0.000 0.244 202 V C 2.479 178.574 176.094 0.002 0.000 1.039 202 V CA 1.940 64.241 62.300 0.001 0.000 1.045 202 V CB -0.529 31.294 31.823 0.000 0.000 0.681 202 V HN 0.444 nan 8.190 nan 0.000 0.459 203 T N 0.976 115.528 114.554 -0.002 0.000 2.720 203 T HA -0.192 4.158 4.350 0.001 0.000 0.268 203 T C 2.124 176.822 174.700 -0.003 0.000 1.037 203 T CA 2.039 64.137 62.100 -0.003 0.000 1.144 203 T CB -0.320 68.539 68.868 -0.014 0.000 0.864 203 T HN 0.716 nan 8.240 nan 0.000 0.444 204 S N 1.740 117.437 115.700 -0.005 0.000 2.406 204 S HA 0.105 4.576 4.470 0.001 0.000 0.228 204 S C 2.425 177.026 174.600 0.002 0.000 1.020 204 S CA 0.768 58.965 58.200 -0.004 0.000 0.965 204 S CB -0.533 62.664 63.200 -0.005 0.000 0.798 204 S HN 0.490 nan 8.310 nan 0.000 0.488 205 A N 1.379 124.202 122.820 0.004 0.000 1.972 205 A HA 0.105 4.426 4.320 0.001 0.000 0.219 205 A C 2.337 179.927 177.584 0.011 0.000 1.169 205 A CA 1.519 53.561 52.037 0.008 0.000 0.635 205 A CB -0.891 18.114 19.000 0.008 0.000 0.810 205 A HN 0.446 nan 8.150 nan 0.000 0.446 206 V N -0.118 119.804 119.914 0.013 0.000 2.346 206 V HA -0.203 3.918 4.120 0.001 0.000 0.244 206 V C 2.365 178.470 176.094 0.018 0.000 1.037 206 V CA 2.112 64.424 62.300 0.020 0.000 1.029 206 V CB -0.621 31.218 31.823 0.027 0.000 0.663 206 V HN 0.516 nan 8.190 nan 0.000 0.454 207 K N 0.057 120.464 120.400 0.012 0.000 2.063 207 K HA -0.217 4.104 4.320 0.001 0.000 0.208 207 K C 1.884 178.489 176.600 0.009 0.000 1.048 207 K CA 1.855 58.147 56.287 0.009 0.000 0.928 207 K CB -0.296 32.204 32.500 0.001 0.000 0.713 207 K HN 0.461 nan 8.250 nan 0.000 0.442 208 D N 0.490 120.894 120.400 0.007 0.000 2.117 208 D HA -0.109 4.532 4.640 0.001 0.000 0.198 208 D C 1.817 178.122 176.300 0.009 0.000 0.982 208 D CA 1.258 55.262 54.000 0.007 0.000 0.828 208 D CB -0.184 40.619 40.800 0.006 0.000 0.967 208 D HN 0.201 nan 8.370 nan 0.000 0.464 209 A N 0.269 123.096 122.820 0.011 0.000 2.015 209 A HA -0.048 4.273 4.320 0.001 0.000 0.219 209 A C 2.181 179.773 177.584 0.013 0.000 1.163 209 A CA 0.749 52.794 52.037 0.013 0.000 0.646 209 A CB -0.430 18.579 19.000 0.016 0.000 0.806 209 A HN 0.217 nan 8.150 nan 0.000 0.448 210 L N 0.030 121.262 121.223 0.015 0.000 2.585 210 L HA 0.062 4.402 4.340 0.001 0.000 0.226 210 L C 1.066 177.943 176.870 0.011 0.000 1.113 210 L CA 0.411 55.260 54.840 0.015 0.000 0.876 210 L CB -0.414 41.658 42.059 0.021 0.000 1.072 210 L HN 0.606 nan 8.230 nan 0.000 0.468 218 S N 1.390 117.107 115.700 0.028 0.000 2.447 218 S HA 0.024 4.495 4.470 0.001 0.000 0.233 218 S C 2.230 176.838 174.600 0.014 0.000 1.006 218 S CA 1.922 60.139 58.200 0.029 0.000 0.957 218 S CB -0.127 63.080 63.200 0.011 0.000 0.773 218 S HN 0.259 nan 8.310 nan 0.000 0.507 219 S N 1.048 116.718 115.700 -0.051 0.000 2.368 219 S HA -0.015 4.455 4.470 0.001 0.000 0.225 219 S C 1.516 176.079 174.600 -0.061 0.000 1.030 219 S CA 1.202 59.336 58.200 -0.109 0.000 0.999 219 S CB -0.572 62.484 63.200 -0.241 0.000 0.844 219 S HN 0.602 nan 8.310 nan 0.000 0.459 220 Y N 1.451 121.763 120.300 0.020 0.000 2.242 220 Y HA 0.044 4.594 4.550 0.001 0.000 0.291 220 Y C 2.169 178.098 175.900 0.049 0.000 1.137 220 Y CA 0.086 58.204 58.100 0.030 0.000 1.181 220 Y CB -0.564 37.913 38.460 0.029 0.000 0.989 220 Y HN 0.190 nan 8.280 nan 0.000 0.527 221 L N -0.864 120.480 121.223 0.201 0.000 2.056 221 L HA -0.180 4.160 4.340 0.001 0.000 0.207 221 L C 2.386 179.336 176.870 0.133 0.000 1.078 221 L CA 1.532 56.463 54.840 0.152 0.000 0.749 221 L CB -0.573 41.549 42.059 0.105 0.000 0.901 221 L HN 0.253 nan 8.230 nan 0.000 0.433 222 A N -0.227 122.649 122.820 0.093 0.000 1.902 222 A HA -0.241 4.079 4.320 0.001 0.000 0.217 222 A C 1.789 179.420 177.584 0.077 0.000 1.181 222 A CA 1.867 53.946 52.037 0.070 0.000 0.623 222 A CB -0.588 18.433 19.000 0.034 0.000 0.818 222 A HN 0.468 nan 8.150 nan 0.000 0.443 223 D N 0.411 120.861 120.400 0.083 0.000 2.123 223 D HA -0.134 4.507 4.640 0.001 0.000 0.196 223 D C 1.362 177.714 176.300 0.086 0.000 0.992 223 D CA 1.433 55.479 54.000 0.076 0.000 0.833 223 D CB -0.400 40.465 40.800 0.109 0.000 0.954 223 D HN 0.399 nan 8.370 nan 0.000 0.455 224 D N 0.197 120.687 120.400 0.150 0.000 2.117 224 D HA -0.060 4.580 4.640 0.001 0.000 0.198 224 D C 2.327 178.767 176.300 0.234 0.000 0.982 224 D CA 0.328 54.451 54.000 0.206 0.000 0.828 224 D CB -0.145 40.845 40.800 0.316 0.000 0.967 224 D HN 0.272 nan 8.370 nan 0.000 0.464 225 I N 0.842 121.543 120.570 0.219 0.000 2.286 225 I HA -0.227 3.944 4.170 0.001 0.000 0.248 225 I C 2.368 178.549 176.117 0.106 0.000 1.115 225 I CA 0.725 62.147 61.300 0.204 0.000 1.392 225 I CB -0.088 38.005 38.000 0.155 0.000 1.065 225 I HN -0.029 nan 8.210 nan 0.000 0.418 226 I N 0.437 121.041 120.570 0.055 0.000 2.286 226 I HA -0.255 3.916 4.170 0.001 0.000 0.245 226 I C 2.462 178.550 176.117 -0.049 0.000 1.104 226 I CA 1.400 62.706 61.300 0.009 0.000 1.397 226 I CB -0.233 37.769 38.000 0.003 0.000 1.072 226 I HN 0.126 nan 8.210 nan 0.000 0.417 227 I N 0.417 120.922 120.570 -0.109 0.000 2.208 227 I HA -0.322 3.848 4.170 0.001 0.000 0.245 227 I C 1.729 177.609 176.117 -0.395 0.000 1.097 227 I CA 1.469 62.604 61.300 -0.274 0.000 1.363 227 I CB -0.451 37.313 38.000 -0.394 0.000 1.051 227 I HN 0.339 nan 8.210 nan 0.000 0.413 228 H N 1.153 120.085 119.070 -0.231 0.000 2.537 228 H HA 0.136 4.693 4.556 0.001 0.000 0.295 228 H C 1.641 176.903 175.328 -0.109 0.000 1.054 228 H CA -0.058 55.818 56.048 -0.288 0.000 1.156 228 H CB -0.045 29.258 29.762 -0.767 0.000 1.468 228 H HN 0.466 nan 8.280 nan 0.000 0.551 229 R N 1.334 121.844 120.500 0.016 0.000 2.170 229 R HA -0.136 4.204 4.340 0.001 0.000 0.242 229 R C 0.843 177.167 176.300 0.039 0.000 1.145 229 R CA 1.279 57.402 56.100 0.038 0.000 0.984 229 R CB -0.318 29.990 30.300 0.015 0.000 0.869 229 R HN 0.114 nan 8.270 nan 0.000 0.455 230 K N 0.597 121.011 120.400 0.023 0.000 2.437 230 K HA 0.045 4.365 4.320 0.001 0.000 0.198 230 K C -0.413 176.213 176.600 0.043 0.000 1.024 230 K CA 0.165 56.467 56.287 0.025 0.000 1.148 230 K CB 0.349 32.853 32.500 0.006 0.000 0.860 230 K HN 0.089 nan 8.250 nan 0.000 0.515 231 D N 0.369 120.813 120.400 0.073 0.000 2.400 231 D HA 0.063 4.704 4.640 0.001 0.000 0.272 231 D C 0.209 176.582 176.300 0.122 0.000 1.220 231 D CA -0.345 53.712 54.000 0.095 0.000 0.897 231 D CB 0.371 41.243 40.800 0.119 0.000 1.134 231 D HN -0.138 nan 8.370 nan 0.000 0.507 232 N N 2.696 121.447 118.700 0.084 0.000 2.258 232 N HA -0.218 4.522 4.740 0.001 0.000 0.187 232 N C 1.394 176.948 175.510 0.073 0.000 1.012 232 N CA 1.269 54.364 53.050 0.075 0.000 0.870 232 N CB 0.020 38.536 38.487 0.047 0.000 0.977 232 N HN 0.346 nan 8.380 nan 0.000 0.434 233 N N -0.990 117.753 118.700 0.072 0.000 2.223 233 N HA -0.197 4.543 4.740 0.001 0.000 0.185 233 N C 1.553 177.091 175.510 0.047 0.000 1.016 233 N CA 1.006 54.085 53.050 0.048 0.000 0.863 233 N CB -0.328 38.185 38.487 0.044 0.000 0.983 233 N HN 0.449 nan 8.380 nan 0.000 0.429 234 Y N 0.185 120.462 120.300 -0.038 0.000 2.220 234 Y HA -0.030 4.521 4.550 0.001 0.000 0.291 234 Y C 1.533 177.390 175.900 -0.072 0.000 1.129 234 Y CA 1.051 59.095 58.100 -0.093 0.000 1.161 234 Y CB -0.184 38.179 38.460 -0.161 0.000 0.997 234 Y HN 0.020 nan 8.280 nan 0.000 0.522 235 L N 0.785 122.079 121.223 0.118 0.000 2.261 235 L HA -0.232 4.108 4.340 0.001 0.000 0.216 235 L C 2.180 179.009 176.870 -0.068 0.000 1.114 235 L CA 1.474 56.343 54.840 0.049 0.000 0.777 235 L CB -0.746 41.369 42.059 0.094 0.000 0.910 235 L HN 0.133 nan 8.230 nan 0.000 0.440 236 K N -0.762 119.588 120.400 -0.082 0.000 2.044 236 K HA -0.122 4.198 4.320 0.001 0.000 0.204 236 K C 2.162 178.678 176.600 -0.140 0.000 1.049 236 K CA 0.873 57.109 56.287 -0.085 0.000 0.945 236 K CB -0.275 32.192 32.500 -0.055 0.000 0.724 236 K HN 0.213 nan 8.250 nan 0.000 0.440 237 Q N 1.125 120.794 119.800 -0.219 0.000 2.096 237 Q HA -0.114 4.227 4.340 0.001 0.000 0.204 237 Q C 2.086 177.932 176.000 -0.256 0.000 0.982 237 Q CA 1.651 57.307 55.803 -0.245 0.000 0.850 237 Q CB 0.153 28.695 28.738 -0.327 0.000 0.901 237 Q HN 0.190 nan 8.270 nan 0.000 0.422 238 R N -0.526 119.766 120.500 -0.347 0.000 2.046 238 R HA 0.150 4.490 4.340 0.001 0.000 0.223 238 R C 0.420 176.647 176.300 -0.122 0.000 1.179 238 R CA 0.531 56.487 56.100 -0.240 0.000 0.952 238 R CB -0.282 29.857 30.300 -0.269 0.000 0.843 238 R HN 0.209 nan 8.270 nan 0.000 0.439 239 I N 2.495 123.008 120.570 -0.095 0.000 2.421 239 I HA 0.001 4.171 4.170 0.001 0.000 0.291 239 I C 0.401 176.488 176.117 -0.049 0.000 1.089 239 I CA 0.402 61.675 61.300 -0.045 0.000 1.354 239 I CB 0.179 38.169 38.000 -0.017 0.000 1.413 239 I HN 0.219 nan 8.210 nan 0.000 0.513 240 N N 5.370 124.047 118.700 -0.040 0.000 2.920 240 N HA 0.092 4.833 4.740 0.001 0.000 0.310 240 N C -0.994 174.503 175.510 -0.022 0.000 1.384 240 N CA -0.095 52.933 53.050 -0.036 0.000 1.083 240 N CB 0.179 38.643 38.487 -0.037 0.000 1.389 240 N HN 0.559 nan 8.380 nan 0.000 0.521 241 D N 0.367 120.756 120.400 -0.017 0.000 2.591 241 D HA -0.002 4.639 4.640 0.001 0.000 0.222 241 D C 0.594 176.890 176.300 -0.007 0.000 1.360 241 D CA -0.404 53.590 54.000 -0.010 0.000 0.967 241 D CB 1.336 42.132 40.800 -0.007 0.000 1.456 241 D HN 0.195 nan 8.370 nan 0.000 0.588 242 E N 2.749 122.945 120.200 -0.006 0.000 2.130 242 E HA -0.239 4.112 4.350 0.001 0.000 0.196 242 E C 0.897 177.497 176.600 0.001 0.000 0.998 242 E CA 1.129 57.527 56.400 -0.003 0.000 0.806 242 E CB 0.257 29.955 29.700 -0.003 0.000 0.738 242 E HN 0.390 nan 8.360 nan 0.000 0.459 243 N N 0.514 119.214 118.700 0.001 0.000 2.142 243 N HA -0.119 4.621 4.740 0.001 0.000 0.186 243 N C 1.590 177.103 175.510 0.005 0.000 1.023 243 N CA 1.075 54.126 53.050 0.003 0.000 0.852 243 N CB -0.095 38.394 38.487 0.002 0.000 0.998 243 N HN 0.202 nan 8.380 nan 0.000 0.424 244 K N 0.647 121.050 120.400 0.004 0.000 2.217 244 K HA 0.087 4.407 4.320 0.001 0.000 0.202 244 K C 2.067 178.674 176.600 0.011 0.000 1.051 244 K CA 0.383 56.675 56.287 0.007 0.000 0.952 244 K CB 0.097 32.601 32.500 0.007 0.000 0.736 244 K HN 0.166 nan 8.250 nan 0.000 0.453 245 I N 1.326 121.901 120.570 0.009 0.000 2.142 245 I HA -0.302 3.869 4.170 0.001 0.000 0.240 245 I C 2.504 178.631 176.117 0.017 0.000 1.078 245 I CA 1.581 62.889 61.300 0.014 0.000 1.343 245 I CB -0.451 37.554 38.000 0.009 0.000 1.046 245 I HN 0.191 nan 8.210 nan 0.000 0.405 246 S N 0.663 116.370 115.700 0.013 0.000 2.423 246 S HA -0.143 4.327 4.470 0.001 0.000 0.231 246 S C 2.016 176.625 174.600 0.014 0.000 1.014 246 S CA 0.790 58.999 58.200 0.013 0.000 0.965 246 S CB -0.650 62.556 63.200 0.010 0.000 0.785 246 S HN 0.536 nan 8.310 nan 0.000 0.495 247 I N 0.970 121.548 120.570 0.013 0.000 2.716 247 I HA 0.002 4.173 4.170 0.001 0.000 0.259 247 I C 1.839 177.966 176.117 0.016 0.000 1.172 247 I CA 0.576 61.884 61.300 0.013 0.000 1.478 247 I CB 0.067 38.073 38.000 0.011 0.000 1.104 247 I HN 0.168 nan 8.210 nan 0.000 0.439 248 V N 0.714 120.640 119.914 0.020 0.000 2.407 248 V HA -0.207 3.913 4.120 0.001 0.000 0.245 248 V C 2.430 178.541 176.094 0.028 0.000 1.041 248 V CA 2.253 64.568 62.300 0.025 0.000 1.040 248 V CB -0.708 31.134 31.823 0.032 0.000 0.671 248 V HN 0.433 nan 8.190 nan 0.000 0.455 249 T N -0.399 114.172 114.554 0.028 0.000 2.708 249 T HA -0.248 4.103 4.350 0.001 0.000 0.266 249 T C 1.858 176.571 174.700 0.022 0.000 1.037 249 T CA 1.937 64.055 62.100 0.029 0.000 1.146 249 T CB -0.173 68.712 68.868 0.028 0.000 0.865 249 T HN 0.610 nan 8.240 nan 0.000 0.435 250 E N 0.825 121.036 120.200 0.018 0.000 2.051 250 E HA -0.123 4.227 4.350 0.001 0.000 0.192 250 E C 2.449 179.058 176.600 0.014 0.000 0.991 250 E CA 1.022 57.431 56.400 0.015 0.000 0.799 250 E CB -0.223 29.485 29.700 0.013 0.000 0.748 250 E HN 0.450 nan 8.360 nan 0.000 0.449 251 A N 1.411 124.240 122.820 0.015 0.000 1.883 251 A HA -0.229 4.092 4.320 0.001 0.000 0.217 251 A C 2.252 179.844 177.584 0.014 0.000 1.186 251 A CA 1.837 53.882 52.037 0.014 0.000 0.624 251 A CB -0.694 18.314 19.000 0.014 0.000 0.822 251 A HN 0.496 nan 8.150 nan 0.000 0.444 252 M N 0.056 119.667 119.600 0.018 0.000 2.065 252 M HA -0.242 4.239 4.480 0.001 0.000 0.259 252 M C 1.870 178.178 176.300 0.014 0.000 1.069 252 M CA 2.392 57.703 55.300 0.018 0.000 1.110 252 M CB -0.542 32.073 32.600 0.025 0.000 1.328 252 M HN 0.598 nan 8.290 nan 0.000 0.405 253 N N -0.257 118.452 118.700 0.015 0.000 2.069 253 N HA -0.254 4.486 4.740 0.001 0.000 0.191 253 N C 1.728 177.244 175.510 0.009 0.000 1.031 253 N CA 1.725 54.782 53.050 0.012 0.000 0.852 253 N CB -0.286 38.209 38.487 0.013 0.000 1.018 253 N HN 0.510 nan 8.380 nan 0.000 0.423 254 E N 0.926 121.132 120.200 0.010 0.000 2.085 254 E HA -0.195 4.156 4.350 0.001 0.000 0.194 254 E C 1.952 178.557 176.600 0.008 0.000 0.994 254 E CA 1.110 57.515 56.400 0.009 0.000 0.801 254 E CB -0.032 29.674 29.700 0.009 0.000 0.743 254 E HN 0.387 nan 8.360 nan 0.000 0.453 255 A N 0.864 123.688 122.820 0.008 0.000 1.930 255 A HA -0.108 4.213 4.320 0.001 0.000 0.217 255 A C 2.188 179.774 177.584 0.004 0.000 1.175 255 A CA 0.884 52.925 52.037 0.006 0.000 0.627 255 A CB -0.540 18.464 19.000 0.006 0.000 0.815 255 A HN 0.306 nan 8.150 nan 0.000 0.443 256 L N -1.058 120.167 121.223 0.004 0.000 2.083 256 L HA -0.192 4.149 4.340 0.001 0.000 0.209 256 L C 2.881 179.751 176.870 0.000 0.000 1.083 256 L CA 1.395 56.236 54.840 0.001 0.000 0.752 256 L CB -0.383 41.677 42.059 0.002 0.000 0.899 256 L HN 0.361 nan 8.230 nan 0.000 0.433 257 R N -0.001 120.501 120.500 0.003 0.000 2.073 257 R HA -0.154 4.187 4.340 0.001 0.000 0.234 257 R C 2.316 178.617 176.300 0.002 0.000 1.134 257 R CA 1.336 57.437 56.100 0.003 0.000 0.952 257 R CB -0.238 30.066 30.300 0.006 0.000 0.850 257 R HN 0.297 nan 8.270 nan 0.000 0.433 258 K N 0.786 121.188 120.400 0.003 0.000 2.009 258 K HA -0.148 4.172 4.320 0.001 0.000 0.210 258 K C 2.106 178.706 176.600 -0.001 0.000 1.049 258 K CA 1.178 57.468 56.287 0.003 0.000 0.929 258 K CB -0.412 32.092 32.500 0.006 0.000 0.714 258 K HN 0.121 nan 8.250 nan 0.000 0.440 259 L N 2.101 123.323 121.223 -0.002 0.000 2.013 259 L HA -0.253 4.087 4.340 0.001 0.000 0.212 259 L C 1.800 178.660 176.870 -0.016 0.000 1.073 259 L CA 2.035 56.871 54.840 -0.007 0.000 0.753 259 L CB -0.600 41.455 42.059 -0.006 0.000 0.890 259 L HN 0.294 nan 8.230 nan 0.000 0.432 260 E N -0.746 119.444 120.200 -0.016 0.000 2.106 260 E HA -0.236 4.114 4.350 0.001 0.000 0.192 260 E C 2.152 178.730 176.600 -0.037 0.000 0.984 260 E CA 1.129 57.513 56.400 -0.026 0.000 0.806 260 E CB -0.034 29.657 29.700 -0.015 0.000 0.750 260 E HN 0.655 nan 8.360 nan 0.000 0.458 261 Q N 0.265 120.052 119.800 -0.021 0.000 2.083 261 Q HA -0.072 4.268 4.340 0.001 0.000 0.198 261 Q C 2.196 178.178 176.000 -0.030 0.000 0.969 261 Q CA 0.849 56.641 55.803 -0.019 0.000 0.838 261 Q CB 0.017 28.754 28.738 -0.001 0.000 0.900 261 Q HN 0.166 nan 8.270 nan 0.000 0.436 262 R N -0.095 120.391 120.500 -0.022 0.000 2.075 262 R HA -0.098 4.242 4.340 0.001 0.000 0.232 262 R C 2.335 178.605 176.300 -0.050 0.000 1.126 262 R CA 1.263 57.352 56.100 -0.019 0.000 0.963 262 R CB -0.356 29.944 30.300 0.001 0.000 0.858 262 R HN 0.086 nan 8.270 nan 0.000 0.435 263 V N 1.667 121.542 119.914 -0.065 0.000 2.343 263 V HA -0.220 3.900 4.120 0.001 0.000 0.247 263 V C 2.267 178.258 176.094 -0.171 0.000 1.051 263 V CA 1.643 63.880 62.300 -0.104 0.000 1.036 263 V CB -0.404 31.364 31.823 -0.091 0.000 0.654 263 V HN 0.303 nan 8.190 nan 0.000 0.451 264 L N -0.137 120.969 121.223 -0.195 0.000 2.275 264 L HA -0.121 4.219 4.340 0.001 0.000 0.215 264 L C 2.172 178.892 176.870 -0.250 0.000 1.119 264 L CA 1.286 55.907 54.840 -0.364 0.000 0.790 264 L CB -0.673 41.165 42.059 -0.368 0.000 0.919 264 L HN 0.381 nan 8.230 nan 0.000 0.443 265 N N -0.783 117.846 118.700 -0.117 0.000 2.331 265 N HA -0.115 4.626 4.740 0.001 0.000 0.180 265 N C 1.700 177.174 175.510 -0.059 0.000 1.019 265 N CA 1.195 54.216 53.050 -0.048 0.000 0.881 265 N CB 0.098 38.573 38.487 -0.019 0.000 0.972 265 N HN 0.106 nan 8.380 nan 0.000 0.435 266 T N 0.216 114.696 114.554 -0.123 0.000 2.942 266 T HA 0.107 4.457 4.350 0.001 0.000 0.265 266 T C 1.687 176.360 174.700 -0.045 0.000 1.062 266 T CA 0.414 62.397 62.100 -0.195 0.000 1.139 266 T CB 0.010 68.647 68.868 -0.386 0.000 0.883 266 T HN 0.152 nan 8.240 nan 0.000 0.468 267 L N 1.087 122.253 121.223 -0.094 0.000 2.275 267 L HA -0.026 4.314 4.340 0.001 0.000 0.215 267 L C 2.147 179.149 176.870 0.221 0.000 1.119 267 L CA 0.812 55.638 54.840 -0.023 0.000 0.790 267 L CB -0.645 41.299 42.059 -0.190 0.000 0.919 267 L HN 0.218 nan 8.230 nan 0.000 0.443 268 N N 0.788 119.589 118.700 0.168 0.000 2.309 268 N HA -0.179 4.561 4.740 0.001 0.000 0.182 268 N C 1.245 176.866 175.510 0.185 0.000 1.018 268 N CA 0.934 54.112 53.050 0.213 0.000 0.876 268 N CB -0.014 38.564 38.487 0.152 0.000 0.972 268 N HN 0.515 nan 8.380 nan 0.000 0.434 269 E N -0.735 119.561 120.200 0.159 0.000 2.359 269 E HA 0.054 4.405 4.350 0.001 0.000 0.187 269 E C -0.754 175.793 176.600 -0.087 0.000 1.081 269 E CA 0.026 56.440 56.400 0.023 0.000 0.929 269 E CB -0.214 29.443 29.700 -0.072 0.000 1.086 269 E HN 0.149 nan 8.360 nan 0.000 0.462 270 F N 1.052 121.059 119.950 0.094 0.000 2.565 270 F HA 0.458 4.985 4.527 0.001 0.000 0.313 270 F C -0.170 175.774 175.800 0.240 0.000 1.091 270 F CA -0.680 57.418 58.000 0.163 0.000 0.915 270 F CB 2.423 41.525 39.000 0.171 0.000 1.208 270 F HN 0.048 nan 8.300 nan 0.000 0.453 271 S N -0.034 115.873 115.700 0.345 0.000 2.552 271 S HA 0.661 5.131 4.470 0.001 0.000 0.272 271 S C -0.145 174.463 174.600 0.014 0.000 1.150 271 S CA -0.351 57.903 58.200 0.089 0.000 0.849 271 S CB 1.484 64.701 63.200 0.028 0.000 1.113 271 S HN 1.738 nan 8.310 nan 0.000 0.458 272 G N 0.395 109.076 108.800 -0.198 0.000 2.176 272 G HA2 -0.187 3.774 3.960 0.001 0.000 0.232 272 G HA3 -0.187 3.774 3.960 0.001 0.000 0.232 272 G C -0.126 174.745 174.900 -0.047 0.000 0.986 272 G CA 0.133 45.174 45.100 -0.098 0.000 0.643 272 G HN 1.773 nan 8.290 nan 0.000 0.522 273 Y N 0.667 121.034 120.300 0.111 0.000 2.411 273 Y HA 0.521 5.072 4.550 0.001 0.000 0.333 273 Y C 1.480 177.449 175.900 0.115 0.000 1.186 273 Y CA 0.167 58.340 58.100 0.122 0.000 1.381 273 Y CB 0.674 39.206 38.460 0.121 0.000 1.273 273 Y HN 0.255 nan 8.280 nan 0.000 0.546 274 T N -2.225 112.522 114.554 0.321 0.000 2.971 274 T HA 0.259 4.610 4.350 0.001 0.000 0.252 274 T C -0.291 174.476 174.700 0.112 0.000 1.022 274 T CA 0.224 62.448 62.100 0.207 0.000 0.980 274 T CB -0.336 68.686 68.868 0.256 0.000 1.044 274 T HN 0.743 nan 8.240 nan 0.000 0.501 275 H N -0.267 118.963 119.070 0.266 0.000 2.768 275 H HA 0.768 5.324 4.556 0.001 0.000 0.371 275 H C -1.260 174.205 175.328 0.228 0.000 1.151 275 H CA -0.752 55.466 56.048 0.283 0.000 1.165 275 H CB 2.202 32.169 29.762 0.341 0.000 1.722 275 H HN 0.045 nan 8.280 nan 0.000 0.543 276 V N 2.940 123.031 119.914 0.294 0.000 2.604 276 V HA 0.422 4.543 4.120 0.001 0.000 0.305 276 V C -0.441 175.609 176.094 -0.072 0.000 1.043 276 V CA -0.745 61.590 62.300 0.057 0.000 0.888 276 V CB 1.936 33.811 31.823 0.086 0.000 0.995 276 V HN 0.743 nan 8.190 nan 0.000 0.429 277 M N 4.787 124.292 119.600 -0.158 0.000 2.263 277 M HA 0.675 5.156 4.480 0.001 0.000 0.295 277 M C -2.053 174.091 176.300 -0.259 0.000 1.028 277 M CA -0.476 54.709 55.300 -0.192 0.000 0.921 277 M CB 1.886 34.435 32.600 -0.086 0.000 1.601 277 M HN 0.449 nan 8.290 nan 0.000 0.440 278 V N 6.936 126.657 119.914 -0.321 0.000 2.384 278 V HA 0.606 4.727 4.120 0.001 0.000 0.287 278 V C -0.112 175.909 176.094 -0.122 0.000 1.020 278 V CA -0.437 61.743 62.300 -0.200 0.000 0.850 278 V CB 1.183 32.906 31.823 -0.166 0.000 0.987 278 V HN 0.868 nan 8.190 nan 0.000 0.436 279 I N 1.601 122.119 120.570 -0.088 0.000 3.354 279 I HA 1.089 5.260 4.170 0.001 0.000 0.316 279 I C 0.144 176.233 176.117 -0.046 0.000 1.182 279 I CA -0.887 60.377 61.300 -0.059 0.000 0.942 279 I CB 2.288 40.255 38.000 -0.055 0.000 1.299 279 I HN 0.916 nan 8.210 nan 0.000 0.473 280 G N 0.200 108.978 108.800 -0.037 0.000 2.619 280 G HA2 0.066 4.027 3.960 0.001 0.000 0.686 280 G HA3 0.066 4.027 3.960 0.001 0.000 0.686 280 G C 0.363 175.246 174.900 -0.029 0.000 1.256 280 G CA -0.310 44.771 45.100 -0.032 0.000 0.826 280 G HN 1.463 nan 8.290 nan 0.000 0.619 281 G N -0.474 108.309 108.800 -0.029 0.000 2.470 281 G HA2 0.290 4.251 3.960 0.001 0.000 0.220 281 G HA3 0.290 4.251 3.960 0.001 0.000 0.220 281 G C 1.560 176.445 174.900 -0.024 0.000 1.121 281 G CA 1.631 46.715 45.100 -0.026 0.000 0.766 281 G HN 1.887 nan 8.290 nan 0.000 0.553 282 G N -0.076 108.710 108.800 -0.024 0.000 3.284 282 G HA2 0.390 4.351 3.960 0.001 0.000 0.236 282 G HA3 0.390 4.351 3.960 0.001 0.000 0.236 282 G C 1.582 176.470 174.900 -0.019 0.000 1.158 282 G CA 1.050 46.137 45.100 -0.021 0.000 0.774 282 G HN 0.481 nan 8.290 nan 0.000 0.545 283 A N 1.447 124.254 122.820 -0.021 0.000 1.869 283 A HA -0.180 4.141 4.320 0.001 0.000 0.218 283 A C 2.101 179.685 177.584 -0.000 0.000 1.203 283 A CA 2.247 54.275 52.037 -0.016 0.000 0.638 283 A CB -0.433 18.555 19.000 -0.020 0.000 0.831 283 A HN 0.358 nan 8.150 nan 0.000 0.450 284 E N 0.040 120.237 120.200 -0.005 0.000 2.209 284 E HA -0.128 4.222 4.350 0.001 0.000 0.196 284 E C 1.697 178.294 176.600 -0.005 0.000 0.993 284 E CA 1.014 57.412 56.400 -0.003 0.000 0.819 284 E CB -0.379 29.309 29.700 -0.020 0.000 0.745 284 E HN 0.641 nan 8.360 nan 0.000 0.477 285 L N 0.110 121.327 121.223 -0.010 0.000 2.395 285 L HA 0.021 4.362 4.340 0.001 0.000 0.218 285 L C 1.887 178.754 176.870 -0.004 0.000 1.130 285 L CA 0.811 55.645 54.840 -0.010 0.000 0.826 285 L CB -0.319 41.731 42.059 -0.013 0.000 0.941 285 L HN 0.310 nan 8.230 nan 0.000 0.451 286 I N -5.555 115.016 120.570 0.003 0.000 4.442 286 I HA 0.020 4.191 4.170 0.001 0.000 0.331 286 I C 2.454 178.595 176.117 0.040 0.000 1.364 286 I CA -0.212 61.092 61.300 0.007 0.000 1.207 286 I CB -0.408 37.586 38.000 -0.010 0.000 1.298 286 I HN 0.104 nan 8.210 nan 0.000 0.463 287 C N 0.812 120.153 119.300 0.068 0.000 2.398 287 C HA -0.171 4.289 4.460 0.001 0.000 0.276 287 C C 2.260 177.309 174.990 0.097 0.000 1.222 287 C CA 1.595 60.709 59.018 0.161 0.000 1.746 287 C CB -1.155 26.689 27.740 0.174 0.000 2.039 287 C HN 0.541 nan 8.230 nan 0.000 0.470 288 D N 1.818 122.232 120.400 0.023 0.000 2.104 288 D HA -0.068 4.572 4.640 0.001 0.000 0.194 288 D C 2.584 178.869 176.300 -0.026 0.000 0.994 288 D CA 2.164 56.147 54.000 -0.029 0.000 0.830 288 D CB -0.599 40.187 40.800 -0.023 0.000 0.959 288 D HN 0.694 nan 8.370 nan 0.000 0.452 289 A N 1.011 123.832 122.820 0.001 0.000 1.933 289 A HA -0.132 4.188 4.320 0.001 0.000 0.218 289 A C 2.511 180.115 177.584 0.034 0.000 1.175 289 A CA 1.990 54.035 52.037 0.012 0.000 0.628 289 A CB -0.763 18.238 19.000 0.001 0.000 0.814 289 A HN 0.248 nan 8.150 nan 0.000 0.444 290 V N -1.822 118.117 119.914 0.041 0.000 2.453 290 V HA -0.122 3.999 4.120 0.001 0.000 0.247 290 V C 2.123 178.272 176.094 0.092 0.000 1.048 290 V CA 2.384 64.729 62.300 0.076 0.000 1.049 290 V CB -0.778 31.108 31.823 0.105 0.000 0.672 290 V HN 0.512 nan 8.190 nan 0.000 0.457 291 K N 0.747 121.118 120.400 -0.048 0.000 2.097 291 K HA -0.181 4.139 4.320 0.001 0.000 0.205 291 K C 2.377 178.889 176.600 -0.147 0.000 1.050 291 K CA 1.787 57.883 56.287 -0.317 0.000 0.938 291 K CB -0.175 31.899 32.500 -0.710 0.000 0.718 291 K HN 0.603 nan 8.250 nan 0.000 0.442 292 K N -0.482 119.877 120.400 -0.068 0.000 2.167 292 K HA -0.173 4.148 4.320 0.001 0.000 0.203 292 K C 2.116 178.734 176.600 0.030 0.000 1.052 292 K CA 1.082 57.351 56.287 -0.030 0.000 0.956 292 K CB -0.110 32.380 32.500 -0.017 0.000 0.735 292 K HN 0.264 nan 8.250 nan 0.000 0.451 293 H N 0.251 119.312 119.070 -0.015 0.000 2.448 293 H HA -0.017 4.540 4.556 0.001 0.000 0.292 293 H C 1.486 176.847 175.328 0.055 0.000 1.035 293 H CA 1.778 57.835 56.048 0.016 0.000 1.349 293 H CB 0.342 30.114 29.762 0.018 0.000 1.425 293 H HN 0.394 nan 8.280 nan 0.000 0.539 294 T N -1.731 112.959 114.554 0.226 0.000 3.065 294 T HA 0.016 4.367 4.350 0.001 0.000 0.252 294 T C 0.873 175.657 174.700 0.139 0.000 1.099 294 T CA 0.235 62.493 62.100 0.265 0.000 1.063 294 T CB -0.070 68.990 68.868 0.320 0.000 0.948 294 T HN 0.386 nan 8.240 nan 0.000 0.506 295 Q N 0.400 120.225 119.800 0.041 0.000 2.435 295 Q HA -0.164 4.176 4.340 0.001 0.000 0.286 295 Q C -0.152 175.846 176.000 -0.004 0.000 1.229 295 Q CA 0.313 56.107 55.803 -0.014 0.000 0.884 295 Q CB -1.991 26.729 28.738 -0.029 0.000 1.245 295 Q HN 0.747 nan 8.270 nan 0.000 0.488 296 I N 1.125 121.710 120.570 0.025 0.000 2.532 296 I HA 0.184 4.355 4.170 0.001 0.000 0.292 296 I C 1.000 177.093 176.117 -0.040 0.000 1.014 296 I CA -0.704 60.619 61.300 0.039 0.000 1.340 296 I CB 0.613 38.712 38.000 0.164 0.000 1.422 296 I HN 0.167 nan 8.210 nan 0.000 0.528 297 R N 4.837 125.308 120.500 -0.048 0.000 2.594 297 R HA 0.095 4.435 4.340 0.001 0.000 0.272 297 R C 0.260 176.511 176.300 -0.082 0.000 1.074 297 R CA -0.602 55.453 56.100 -0.075 0.000 1.105 297 R CB 0.413 30.672 30.300 -0.070 0.000 1.008 297 R HN 0.606 nan 8.270 nan 0.000 0.472 298 D N 1.739 122.081 120.400 -0.097 0.000 2.172 298 D HA -0.228 4.412 4.640 0.001 0.000 0.196 298 D C 1.453 177.684 176.300 -0.115 0.000 0.999 298 D CA 2.299 56.244 54.000 -0.091 0.000 0.856 298 D CB 0.121 40.871 40.800 -0.084 0.000 0.934 298 D HN 0.812 nan 8.370 nan 0.000 0.453 299 E N 0.215 120.346 120.200 -0.115 0.000 2.511 299 E HA -0.076 4.275 4.350 0.001 0.000 0.196 299 E C 1.433 177.904 176.600 -0.214 0.000 1.066 299 E CA 0.397 56.717 56.400 -0.134 0.000 0.871 299 E CB 0.170 29.841 29.700 -0.049 0.000 0.863 299 E HN -0.036 nan 8.360 nan 0.000 0.520 300 R N -0.334 120.028 120.500 -0.230 0.000 2.472 300 R HA 0.304 4.645 4.340 0.001 0.000 0.279 300 R C -1.160 175.001 176.300 -0.233 0.000 0.953 300 R CA -0.138 55.824 56.100 -0.230 0.000 1.088 300 R CB 0.295 30.426 30.300 -0.281 0.000 1.197 300 R HN 0.110 nan 8.270 nan 0.000 0.536 301 F N 0.447 120.031 119.950 -0.611 0.000 2.467 301 F HA 0.496 5.023 4.527 0.001 0.000 0.336 301 F C -1.109 174.304 175.800 -0.645 0.000 1.123 301 F CA -1.370 56.378 58.000 -0.420 0.000 0.964 301 F CB 0.768 39.637 39.000 -0.218 0.000 1.136 301 F HN -0.198 nan 8.300 nan 0.000 0.447 302 F N 4.292 123.995 119.950 -0.410 0.000 2.520 302 F HA 0.510 5.037 4.527 0.001 0.000 0.322 302 F C -0.237 175.352 175.800 -0.351 0.000 1.103 302 F CA -0.951 56.894 58.000 -0.257 0.000 0.926 302 F CB 2.022 40.932 39.000 -0.149 0.000 1.154 302 F HN 0.225 nan 8.300 nan 0.000 0.453 303 K N 1.307 121.708 120.400 0.002 0.000 2.954 303 K HA 0.154 4.474 4.320 0.001 0.000 0.171 303 K C 0.320 176.934 176.600 0.022 0.000 1.079 303 K CA -0.084 56.190 56.287 -0.023 0.000 0.908 303 K CB 0.885 33.395 32.500 0.017 0.000 1.142 303 K HN 0.788 nan 8.250 nan 0.000 0.613 304 T N -2.559 112.009 114.554 0.023 0.000 3.284 304 T HA 0.009 4.359 4.350 0.001 0.000 0.252 304 T C 0.594 175.295 174.700 0.001 0.000 1.144 304 T CA -0.246 61.864 62.100 0.018 0.000 1.021 304 T CB -0.521 68.345 68.868 -0.003 0.000 0.984 304 T HN 0.092 nan 8.240 nan 0.000 0.545 305 N N 2.394 121.091 118.700 -0.005 0.000 2.411 305 N HA 0.140 4.880 4.740 0.001 0.000 0.261 305 N C 0.754 176.264 175.510 0.001 0.000 1.248 305 N CA 0.333 53.379 53.050 -0.007 0.000 0.885 305 N CB 0.359 38.839 38.487 -0.012 0.000 1.062 305 N HN 0.595 nan 8.380 nan 0.000 0.471 306 N N 0.178 118.880 118.700 0.004 0.000 2.631 306 N HA 0.081 4.822 4.740 0.001 0.000 0.255 306 N C -0.755 174.766 175.510 0.018 0.000 1.037 306 N CA 0.010 53.067 53.050 0.011 0.000 0.919 306 N CB 0.330 38.826 38.487 0.015 0.000 1.708 306 N HN 0.520 nan 8.380 nan 0.000 0.530 307 S N -0.845 114.869 115.700 0.024 0.000 2.661 307 S HA 0.073 4.543 4.470 0.001 0.000 0.268 307 S C 0.142 174.738 174.600 -0.007 0.000 1.162 307 S CA -0.665 57.554 58.200 0.031 0.000 0.817 307 S CB 1.111 64.371 63.200 0.100 0.000 1.141 307 S HN 0.291 nan 8.310 nan 0.000 0.477 308 Q N -0.331 119.422 119.800 -0.077 0.000 2.364 308 Q HA -0.043 4.298 4.340 0.001 0.000 0.207 308 Q C 0.453 176.291 176.000 -0.271 0.000 0.970 308 Q CA 1.383 57.059 55.803 -0.211 0.000 0.888 308 Q CB -0.825 27.711 28.738 -0.336 0.000 0.951 308 Q HN 0.800 nan 8.270 nan 0.000 0.469 309 Y N 1.235 121.520 120.300 -0.024 0.000 2.461 309 Y HA 0.060 4.611 4.550 0.001 0.000 0.277 309 Y C 1.123 177.008 175.900 -0.026 0.000 1.182 309 Y CA -0.171 57.913 58.100 -0.027 0.000 1.276 309 Y CB 0.335 38.769 38.460 -0.045 0.000 1.087 309 Y HN 0.096 nan 8.280 nan 0.000 0.519 310 D N 0.595 121.042 120.400 0.080 0.000 2.116 310 D HA -0.235 4.405 4.640 0.001 0.000 0.193 310 D C 2.193 178.516 176.300 0.038 0.000 0.998 310 D CA 1.197 55.225 54.000 0.045 0.000 0.836 310 D CB -0.222 40.587 40.800 0.014 0.000 0.951 310 D HN 0.341 nan 8.370 nan 0.000 0.449 311 L N 0.309 121.548 121.223 0.028 0.000 1.988 311 L HA -0.134 4.206 4.340 0.001 0.000 0.207 311 L C 2.447 179.346 176.870 0.049 0.000 1.071 311 L CA 1.111 55.965 54.840 0.025 0.000 0.744 311 L CB -0.447 41.618 42.059 0.010 0.000 0.893 311 L HN -0.060 nan 8.230 nan 0.000 0.433 312 V N 0.624 120.587 119.914 0.082 0.000 2.392 312 V HA -0.323 3.798 4.120 0.001 0.000 0.249 312 V C 2.245 178.392 176.094 0.089 0.000 1.059 312 V CA 2.444 64.819 62.300 0.125 0.000 1.051 312 V CB -0.558 31.377 31.823 0.187 0.000 0.658 312 V HN 0.667 nan 8.190 nan 0.000 0.455 313 N N 0.376 119.118 118.700 0.070 0.000 2.188 313 N HA -0.043 4.697 4.740 0.001 0.000 0.184 313 N C 1.824 177.357 175.510 0.038 0.000 1.018 313 N CA 1.810 54.878 53.050 0.029 0.000 0.858 313 N CB -0.648 37.852 38.487 0.021 0.000 0.989 313 N HN 0.457 nan 8.380 nan 0.000 0.426 314 G N 0.246 109.064 108.800 0.030 0.000 2.422 314 G HA2 -0.210 3.750 3.960 0.001 0.000 0.218 314 G HA3 -0.210 3.750 3.960 0.001 0.000 0.218 314 G C 1.494 176.352 174.900 -0.069 0.000 1.146 314 G CA 0.808 45.923 45.100 0.024 0.000 0.769 314 G HN 0.318 nan 8.290 nan 0.000 0.547 315 M N -0.855 118.709 119.600 -0.059 0.000 2.117 315 M HA -0.016 4.464 4.480 0.001 0.000 0.262 315 M C 2.355 178.411 176.300 -0.406 0.000 1.065 315 M CA 1.318 56.574 55.300 -0.074 0.000 1.114 315 M CB -0.393 32.292 32.600 0.142 0.000 1.361 315 M HN 0.340 nan 8.290 nan 0.000 0.408 316 Y N 1.315 121.156 120.300 -0.765 0.000 2.181 316 Y HA -0.175 4.375 4.550 0.001 0.000 0.288 316 Y C 1.863 177.336 175.900 -0.713 0.000 1.146 316 Y CA 1.577 58.864 58.100 -1.356 0.000 1.164 316 Y CB -0.279 37.734 38.460 -0.745 0.000 0.982 316 Y HN 0.071 nan 8.280 nan 0.000 0.515 317 L N -0.274 120.736 121.223 -0.356 0.000 2.083 317 L HA -0.229 4.111 4.340 0.001 0.000 0.209 317 L C 2.367 179.073 176.870 -0.274 0.000 1.083 317 L CA 1.373 56.076 54.840 -0.228 0.000 0.752 317 L CB -0.542 41.579 42.059 0.103 0.000 0.899 317 L HN 0.301 nan 8.230 nan 0.000 0.433 318 I N -0.613 119.692 120.570 -0.441 0.000 2.315 318 I HA -0.049 4.121 4.170 0.001 0.000 0.248 318 I C 1.426 177.372 176.117 -0.285 0.000 1.117 318 I CA 0.699 61.666 61.300 -0.556 0.000 1.404 318 I CB -0.781 36.853 38.000 -0.610 0.000 1.071 318 I HN 0.415 nan 8.210 nan 0.000 0.419 319 G N 0.000 108.657 108.800 -0.239 0.000 5.446 319 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 319 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 319 G CA 0.000 45.116 45.100 0.027 0.000 0.502 319 G HN 0.000 nan 8.290 nan 0.000 0.925