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 3flq_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGXX XXGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.636 176.600 0.060 0.000 1.382 4 E CA 0.000 56.423 56.400 0.039 0.000 0.976 4 E CB 0.000 29.721 29.700 0.036 0.000 0.812 5 R N 1.715 122.265 120.500 0.083 0.000 2.370 5 R HA 0.296 4.643 4.340 0.012 0.000 0.309 5 R C -1.691 174.690 176.300 0.136 0.000 1.059 5 R CA -0.968 55.216 56.100 0.140 0.000 0.981 5 R CB -0.034 30.355 30.300 0.148 0.000 0.972 5 R HN 0.288 nan 8.270 nan 0.000 0.437 6 P HA 0.035 nan 4.420 nan 0.000 0.271 6 P C -0.775 176.598 177.300 0.123 0.000 1.244 6 P CA -0.193 62.920 63.100 0.021 0.000 0.793 6 P CB 0.491 32.087 31.700 -0.173 0.000 0.984 7 T N 1.435 116.017 114.554 0.047 0.000 2.832 7 T HA 0.341 4.699 4.350 0.012 0.000 0.296 7 T C -0.040 174.724 174.700 0.106 0.000 0.968 7 T CA 0.227 62.409 62.100 0.137 0.000 1.107 7 T CB -0.283 68.634 68.868 0.081 0.000 0.916 7 T HN 0.102 nan 8.240 nan 0.000 0.517 8 F N 2.866 122.843 119.950 0.045 0.000 2.425 8 F HA 0.540 5.074 4.527 0.012 0.000 0.331 8 F C 0.128 176.013 175.800 0.141 0.000 1.085 8 F CA -1.255 56.770 58.000 0.042 0.000 1.028 8 F CB 0.960 39.957 39.000 -0.006 0.000 1.177 8 F HN 0.584 nan 8.300 nan 0.000 0.487 9 Y N -0.198 120.188 120.300 0.143 0.000 2.536 9 Y HA 0.842 5.399 4.550 0.012 0.000 0.347 9 Y C -0.972 175.018 175.900 0.150 0.000 1.000 9 Y CA -1.666 56.506 58.100 0.120 0.000 1.051 9 Y CB 1.286 39.784 38.460 0.064 0.000 1.259 9 Y HN 0.522 nan 8.280 nan 0.000 0.468 10 R N 2.142 122.728 120.500 0.143 0.000 2.598 10 R HA 0.568 4.915 4.340 0.012 0.000 0.279 10 R C -1.306 175.066 176.300 0.120 0.000 0.984 10 R CA -1.056 55.097 56.100 0.088 0.000 0.999 10 R CB 1.791 32.168 30.300 0.128 0.000 1.114 10 R HN 0.845 nan 8.270 nan 0.000 0.493 11 Q N 1.123 120.993 119.800 0.117 0.000 2.443 11 Q HA 0.074 4.421 4.340 0.012 0.000 0.258 11 Q C -1.691 174.403 176.000 0.156 0.000 0.967 11 Q CA -0.406 55.474 55.803 0.129 0.000 0.951 11 Q CB 2.274 31.072 28.738 0.099 0.000 1.459 11 Q HN 0.649 nan 8.270 nan 0.000 0.415 12 E N 4.243 124.518 120.200 0.125 0.000 2.194 12 E HA 0.274 4.631 4.350 0.012 0.000 0.284 12 E C -0.698 175.938 176.600 0.060 0.000 1.035 12 E CA 0.109 56.589 56.400 0.134 0.000 0.836 12 E CB 0.785 30.549 29.700 0.106 0.000 1.070 12 E HN 0.623 nan 8.360 nan 0.000 0.401 13 L N 3.125 124.371 121.223 0.039 0.000 2.806 13 L HA 0.158 4.505 4.340 0.012 0.000 0.203 13 L C 0.265 177.124 176.870 -0.019 0.000 1.435 13 L CA -0.554 54.212 54.840 -0.123 0.000 2.687 13 L CB -0.117 41.619 42.059 -0.539 0.000 2.525 13 L HN 0.488 nan 8.230 nan 0.000 0.963 14 N N 0.913 119.621 118.700 0.014 0.000 2.971 14 N HA 0.085 4.832 4.740 0.012 0.000 0.294 14 N C -0.354 175.249 175.510 0.155 0.000 1.210 14 N CA -0.054 53.052 53.050 0.093 0.000 1.157 14 N CB -0.131 38.418 38.487 0.104 0.000 1.450 14 N HN 0.315 nan 8.380 nan 0.000 0.527 15 K N -2.358 118.109 120.400 0.112 0.000 3.495 15 K HA -0.204 4.123 4.320 0.012 0.000 0.315 15 K C -0.568 176.105 176.600 0.122 0.000 1.301 15 K CA 1.696 58.041 56.287 0.096 0.000 0.985 15 K CB -1.956 30.583 32.500 0.064 0.000 1.244 15 K HN 0.656 nan 8.250 nan 0.000 0.433 16 T N 0.330 115.012 114.554 0.214 0.000 2.912 16 T HA 0.620 4.977 4.350 0.012 0.000 0.288 16 T C 0.350 175.242 174.700 0.321 0.000 1.030 16 T CA -0.870 61.352 62.100 0.203 0.000 1.020 16 T CB 1.965 70.904 68.868 0.119 0.000 1.056 16 T HN 0.085 nan 8.240 nan 0.000 0.480 17 I N 2.195 122.889 120.570 0.206 0.000 2.347 17 I HA 0.180 4.357 4.170 0.012 0.000 0.294 17 I C -0.632 175.664 176.117 0.298 0.000 1.090 17 I CA -0.336 61.108 61.300 0.239 0.000 1.314 17 I CB 0.198 38.284 38.000 0.142 0.000 1.423 17 I HN 0.502 nan 8.210 nan 0.000 0.503 18 W N 5.799 127.170 121.300 0.118 0.000 2.351 18 W HA 0.382 5.049 4.660 0.012 0.000 0.311 18 W C 0.394 176.958 176.519 0.076 0.000 1.168 18 W CA -0.513 56.948 57.345 0.194 0.000 1.200 18 W CB 0.584 30.137 29.460 0.155 0.000 1.221 18 W HN 0.377 nan 8.180 nan 0.000 0.519 19 E N 3.089 123.444 120.200 0.258 0.000 2.267 19 E HA 0.441 4.799 4.350 0.012 0.000 0.248 19 E C -1.257 175.363 176.600 0.033 0.000 0.899 19 E CA -0.483 55.988 56.400 0.119 0.000 0.764 19 E CB 0.936 30.748 29.700 0.187 0.000 1.227 19 E HN 0.345 nan 8.360 nan 0.000 0.421 20 V N 1.362 121.190 119.914 -0.143 0.000 3.001 20 V HA 0.741 4.868 4.120 0.012 0.000 0.314 20 V C -2.774 172.929 176.094 -0.651 0.000 1.099 20 V CA -2.873 59.195 62.300 -0.387 0.000 0.989 20 V CB 1.630 33.320 31.823 -0.222 0.000 1.040 20 V HN 0.458 nan 8.190 nan 0.000 0.434 21 P HA 0.178 nan 4.420 nan 0.000 0.267 21 P C 0.556 177.683 177.300 -0.289 0.000 1.200 21 P CA 0.228 62.754 63.100 -0.957 0.000 0.772 21 P CB 0.416 31.521 31.700 -0.990 0.000 0.855 22 E N 2.344 122.465 120.200 -0.132 0.000 2.160 22 E HA -0.272 4.086 4.350 0.012 0.000 0.195 22 E C 1.884 178.426 176.600 -0.097 0.000 0.991 22 E CA 0.961 57.367 56.400 0.009 0.000 0.810 22 E CB -0.213 29.442 29.700 -0.076 0.000 0.742 22 E HN 0.503 nan 8.360 nan 0.000 0.466 23 R N 0.649 120.974 120.500 -0.291 0.000 2.139 23 R HA -0.172 4.175 4.340 0.012 0.000 0.243 23 R C 0.257 176.299 176.300 -0.429 0.000 1.145 23 R CA 1.111 56.954 56.100 -0.429 0.000 0.976 23 R CB -0.763 29.148 30.300 -0.649 0.000 0.866 23 R HN 0.162 nan 8.270 nan 0.000 0.449 24 Y N 2.061 122.337 120.300 -0.040 0.000 2.404 24 Y HA 0.253 4.810 4.550 0.012 0.000 0.344 24 Y C 0.500 176.494 175.900 0.156 0.000 0.995 24 Y CA -0.765 57.351 58.100 0.027 0.000 1.201 24 Y CB 0.879 39.339 38.460 0.000 0.000 1.151 24 Y HN 0.019 nan 8.280 nan 0.000 0.517 25 Q N 1.499 121.472 119.800 0.287 0.000 2.495 25 Q HA 0.308 4.656 4.340 0.012 0.000 0.283 25 Q C -0.229 175.910 176.000 0.231 0.000 1.097 25 Q CA -1.053 54.900 55.803 0.250 0.000 0.836 25 Q CB 1.496 30.343 28.738 0.183 0.000 1.426 25 Q HN 0.708 nan 8.270 nan 0.000 0.459 26 N N 0.220 119.016 118.700 0.160 0.000 2.705 26 N HA -0.204 4.543 4.740 0.012 0.000 0.255 26 N C -0.889 174.672 175.510 0.084 0.000 1.008 26 N CA 0.421 53.532 53.050 0.103 0.000 0.742 26 N CB -1.431 37.104 38.487 0.080 0.000 0.906 26 N HN 0.358 nan 8.380 nan 0.000 0.541 27 L N 0.169 121.436 121.223 0.073 0.000 2.462 27 L HA 0.200 4.547 4.340 0.012 0.000 0.272 27 L C 0.910 177.731 176.870 -0.082 0.000 1.166 27 L CA 0.897 55.722 54.840 -0.024 0.000 0.880 27 L CB 1.031 43.039 42.059 -0.085 0.000 1.142 27 L HN 0.229 nan 8.230 nan 0.000 0.473 28 S N 4.431 120.067 115.700 -0.106 0.000 2.575 28 S HA 0.648 5.125 4.470 0.012 0.000 0.278 28 S C -2.721 171.798 174.600 -0.135 0.000 1.139 28 S CA -1.382 56.757 58.200 -0.102 0.000 0.954 28 S CB 1.587 64.761 63.200 -0.043 0.000 1.054 28 S HN 0.219 nan 8.310 nan 0.000 0.483 29 P HA 0.148 nan 4.420 nan 0.000 0.271 29 P C 0.455 177.720 177.300 -0.059 0.000 1.216 29 P CA -0.295 62.729 63.100 -0.128 0.000 0.771 29 P CB 0.691 32.331 31.700 -0.100 0.000 0.864 30 V N 0.229 120.122 119.914 -0.036 0.000 3.432 30 V HA 0.687 4.814 4.120 0.012 0.000 0.298 30 V C 0.514 176.612 176.094 0.007 0.000 1.464 30 V CA 0.483 62.778 62.300 -0.008 0.000 1.046 30 V CB -0.108 31.716 31.823 0.002 0.000 0.887 30 V HN 0.728 nan 8.190 nan 0.000 0.441 37 S N -1.389 114.315 115.700 0.006 0.000 2.632 37 S HA 0.785 5.262 4.470 0.012 0.000 0.271 37 S C -0.319 174.471 174.600 0.316 0.000 1.260 37 S CA -0.618 57.680 58.200 0.163 0.000 1.010 37 S CB 1.780 65.140 63.200 0.267 0.000 0.965 37 S HN 1.146 nan 8.310 nan 0.000 0.534 38 V N 0.666 120.743 119.914 0.271 0.000 2.656 38 V HA 0.532 4.660 4.120 0.012 0.000 0.307 38 V C -0.454 175.695 176.094 0.091 0.000 1.051 38 V CA -0.713 61.731 62.300 0.240 0.000 0.893 38 V CB 1.413 33.302 31.823 0.109 0.000 0.999 38 V HN 1.164 nan 8.190 nan 0.000 0.426 39 C N 3.058 122.369 119.300 0.019 0.000 2.563 39 C HA 0.851 5.319 4.460 0.012 0.000 0.314 39 C C 0.694 175.654 174.990 -0.050 0.000 1.199 39 C CA -0.790 58.123 59.018 -0.175 0.000 1.564 39 C CB 1.310 28.723 27.740 -0.546 0.000 2.173 39 C HN 1.044 nan 8.230 nan 0.000 0.485 40 A N 2.162 124.958 122.820 -0.039 0.000 2.340 40 A HA 0.842 5.169 4.320 0.012 0.000 0.268 40 A C 0.021 177.624 177.584 0.031 0.000 1.100 40 A CA 0.208 52.254 52.037 0.015 0.000 0.803 40 A CB 0.374 19.390 19.000 0.027 0.000 1.043 40 A HN 1.608 nan 8.150 nan 0.000 0.488 41 A N 0.697 123.571 122.820 0.091 0.000 2.609 41 A HA 0.669 4.996 4.320 0.012 0.000 0.291 41 A C -1.407 176.327 177.584 0.249 0.000 1.096 41 A CA -0.467 51.665 52.037 0.158 0.000 0.684 41 A CB 0.781 19.877 19.000 0.159 0.000 1.282 41 A HN 1.433 nan 8.150 nan 0.000 0.412 42 F N 1.427 121.451 119.950 0.123 0.000 2.411 42 F HA 0.529 5.064 4.527 0.013 0.000 0.352 42 F C -0.267 175.614 175.800 0.135 0.000 1.123 42 F CA -0.734 57.330 58.000 0.107 0.000 1.044 42 F CB 1.302 40.337 39.000 0.059 0.000 1.135 42 F HN 0.531 nan 8.300 nan 0.000 0.461 43 D N 4.127 124.228 120.400 -0.498 0.000 2.441 43 D HA 0.079 4.726 4.640 0.012 0.000 0.221 43 D C 1.279 177.115 176.300 -0.773 0.000 1.156 43 D CA 0.083 53.816 54.000 -0.444 0.000 0.896 43 D CB 0.989 41.683 40.800 -0.176 0.000 1.028 43 D HN 0.681 nan 8.370 nan 0.000 0.509 44 T N 1.085 115.324 114.554 -0.524 0.000 2.977 44 T HA -0.155 4.203 4.350 0.012 0.000 0.271 44 T C 1.639 176.199 174.700 -0.234 0.000 1.105 44 T CA 0.818 62.741 62.100 -0.295 0.000 1.116 44 T CB 0.085 68.930 68.868 -0.038 0.000 0.878 44 T HN 0.130 nan 8.240 nan 0.000 0.509 45 K N 1.218 121.448 120.400 -0.283 0.000 2.243 45 K HA 0.073 4.400 4.320 0.012 0.000 0.201 45 K C 2.383 178.888 176.600 -0.158 0.000 1.051 45 K CA 1.335 57.503 56.287 -0.199 0.000 0.970 45 K CB -0.029 32.337 32.500 -0.222 0.000 0.755 45 K HN 0.648 nan 8.250 nan 0.000 0.465 46 T N -5.489 108.945 114.554 -0.201 0.000 2.969 46 T HA 0.250 4.607 4.350 0.012 0.000 0.250 46 T C 1.382 176.004 174.700 -0.129 0.000 1.021 46 T CA 0.359 62.381 62.100 -0.130 0.000 1.003 46 T CB 0.691 69.501 68.868 -0.096 0.000 1.040 46 T HN 0.174 nan 8.240 nan 0.000 0.492 47 G N 1.571 110.210 108.800 -0.269 0.000 2.179 47 G HA2 -0.198 3.769 3.960 0.012 0.000 0.260 47 G HA3 -0.198 3.769 3.960 0.012 0.000 0.260 47 G C -0.086 174.741 174.900 -0.121 0.000 0.977 47 G CA 0.231 45.227 45.100 -0.175 0.000 0.641 47 G HN 0.641 nan 8.290 nan 0.000 0.533 48 L N 0.407 121.509 121.223 -0.202 0.000 2.375 48 L HA 0.521 4.868 4.340 0.012 0.000 0.271 48 L C 1.235 178.095 176.870 -0.017 0.000 1.107 48 L CA -0.908 53.916 54.840 -0.028 0.000 0.806 48 L CB 0.836 42.896 42.059 0.002 0.000 1.146 48 L HN 0.074 nan 8.230 nan 0.000 0.447 49 R N 1.777 122.373 120.500 0.159 0.000 2.340 49 R HA 0.418 4.765 4.340 0.012 0.000 0.300 49 R C -0.646 175.729 176.300 0.126 0.000 1.069 49 R CA -0.339 55.878 56.100 0.195 0.000 0.984 49 R CB 1.140 31.564 30.300 0.206 0.000 1.003 49 R HN 0.501 nan 8.270 nan 0.000 0.459 50 V N -0.722 119.257 119.914 0.110 0.000 3.001 50 V HA 0.895 5.022 4.120 0.012 0.000 0.314 50 V C -0.493 175.637 176.094 0.061 0.000 1.099 50 V CA -1.206 61.135 62.300 0.069 0.000 0.989 50 V CB 2.004 33.859 31.823 0.053 0.000 1.040 50 V HN 0.785 nan 8.190 nan 0.000 0.434 51 A N 2.074 124.920 122.820 0.043 0.000 2.304 51 A HA 0.846 5.173 4.320 0.012 0.000 0.323 51 A C -0.636 176.967 177.584 0.031 0.000 1.195 51 A CA -0.649 51.414 52.037 0.043 0.000 0.826 51 A CB 1.388 20.419 19.000 0.052 0.000 1.184 51 A HN 1.355 nan 8.150 nan 0.000 0.496 52 V N 2.982 122.942 119.914 0.077 0.000 2.378 52 V HA 0.370 4.497 4.120 0.012 0.000 0.288 52 V C 0.051 176.318 176.094 0.287 0.000 1.016 52 V CA -0.586 61.800 62.300 0.145 0.000 0.840 52 V CB 1.348 33.302 31.823 0.218 0.000 0.994 52 V HN 0.904 nan 8.190 nan 0.000 0.431 53 K N 4.356 124.825 120.400 0.115 0.000 2.240 53 K HA 0.429 4.757 4.320 0.012 0.000 0.271 53 K C -0.284 176.182 176.600 -0.223 0.000 1.018 53 K CA -0.626 55.684 56.287 0.038 0.000 0.874 53 K CB 0.969 33.449 32.500 -0.034 0.000 1.098 53 K HN 0.614 nan 8.250 nan 0.000 0.458 54 K N 6.198 126.302 120.400 -0.493 0.000 2.262 54 K HA 0.214 4.541 4.320 0.012 0.000 0.282 54 K C -0.592 175.641 176.600 -0.611 0.000 1.066 54 K CA -0.518 55.175 56.287 -0.990 0.000 0.901 54 K CB 0.550 32.030 32.500 -1.700 0.000 1.089 54 K HN 0.602 nan 8.250 nan 0.000 0.476 55 L N 3.696 124.585 121.223 -0.556 0.000 2.410 55 L HA 0.078 4.425 4.340 0.012 0.000 0.273 55 L C 0.433 177.071 176.870 -0.387 0.000 1.152 55 L CA -0.271 54.333 54.840 -0.392 0.000 0.855 55 L CB 1.023 42.859 42.059 -0.371 0.000 1.129 55 L HN 0.703 nan 8.230 nan 0.000 0.463 56 S N 2.554 118.087 115.700 -0.277 0.000 2.513 56 S HA 0.376 4.853 4.470 0.012 0.000 0.276 56 S C 0.198 174.653 174.600 -0.242 0.000 1.254 56 S CA -0.957 57.100 58.200 -0.238 0.000 1.053 56 S CB 1.088 64.192 63.200 -0.160 0.000 0.958 56 S HN 0.582 nan 8.310 nan 0.000 0.491 57 R N 1.945 122.293 120.500 -0.254 0.000 2.747 57 R HA -0.121 4.226 4.340 0.012 0.000 0.236 57 R C -1.711 174.394 176.300 -0.324 0.000 0.819 57 R CA 0.594 56.534 56.100 -0.267 0.000 0.575 57 R CB -1.292 28.854 30.300 -0.257 0.000 1.219 57 R HN 0.649 nan 8.270 nan 0.000 0.518 58 P HA -0.158 nan 4.420 nan 0.000 0.223 58 P C 0.108 176.910 177.300 -0.831 0.000 1.151 58 P CA 1.374 64.029 63.100 -0.740 0.000 0.787 58 P CB 0.197 31.203 31.700 -1.158 0.000 0.788 59 F N -0.184 119.706 119.950 -0.099 0.000 2.841 59 F HA 0.281 4.815 4.527 0.012 0.000 0.358 59 F C 2.031 177.794 175.800 -0.061 0.000 1.261 59 F CA -0.639 57.328 58.000 -0.054 0.000 1.233 59 F CB -0.106 38.844 39.000 -0.083 0.000 1.008 59 F HN -0.135 nan 8.300 nan 0.000 0.507 60 Q N 0.389 120.176 119.800 -0.021 0.000 2.245 60 Q HA 0.052 4.400 4.340 0.012 0.000 0.201 60 Q C 0.610 176.603 176.000 -0.012 0.000 0.955 60 Q CA 1.048 56.801 55.803 -0.083 0.000 0.870 60 Q CB 0.196 28.776 28.738 -0.264 0.000 0.945 60 Q HN 0.343 nan 8.270 nan 0.000 0.461 61 S N -1.705 114.041 115.700 0.075 0.000 2.651 61 S HA 0.408 4.886 4.470 0.012 0.000 0.279 61 S C 0.622 175.323 174.600 0.168 0.000 1.148 61 S CA -0.896 57.383 58.200 0.132 0.000 0.837 61 S CB 0.520 63.823 63.200 0.171 0.000 1.138 61 S HN 0.164 nan 8.310 nan 0.000 0.478 62 I N 0.919 121.581 120.570 0.153 0.000 2.118 62 I HA -0.190 3.987 4.170 0.012 0.000 0.241 62 I C 2.020 178.166 176.117 0.048 0.000 1.070 62 I CA 1.274 62.678 61.300 0.173 0.000 1.327 62 I CB -0.381 37.736 38.000 0.195 0.000 1.034 62 I HN 0.606 nan 8.210 nan 0.000 0.405 63 I N 0.507 121.095 120.570 0.030 0.000 2.145 63 I HA -0.356 3.821 4.170 0.012 0.000 0.244 63 I C 2.549 178.569 176.117 -0.162 0.000 1.075 63 I CA 2.175 63.426 61.300 -0.080 0.000 1.332 63 I CB -1.679 36.272 38.000 -0.082 0.000 1.033 63 I HN 0.335 nan 8.210 nan 0.000 0.410 64 H N 0.278 119.305 119.070 -0.072 0.000 2.395 64 H HA 0.067 4.630 4.556 0.012 0.000 0.299 64 H C 2.225 177.486 175.328 -0.111 0.000 1.070 64 H CA 1.469 57.456 56.048 -0.101 0.000 1.356 64 H CB -0.120 29.582 29.762 -0.099 0.000 1.401 64 H HN 0.346 nan 8.280 nan 0.000 0.524 65 A N 0.777 123.658 122.820 0.102 0.000 1.930 65 A HA -0.177 4.150 4.320 0.012 0.000 0.217 65 A C 2.133 179.708 177.584 -0.015 0.000 1.175 65 A CA 1.664 53.830 52.037 0.213 0.000 0.627 65 A CB -0.334 18.934 19.000 0.446 0.000 0.815 65 A HN 0.361 nan 8.150 nan 0.000 0.443 66 K N -0.459 119.701 120.400 -0.400 0.000 2.103 66 K HA -0.086 4.242 4.320 0.012 0.000 0.204 66 K C 2.309 178.715 176.600 -0.322 0.000 1.052 66 K CA 1.008 56.799 56.287 -0.826 0.000 0.945 66 K CB -0.184 31.626 32.500 -1.150 0.000 0.722 66 K HN 0.413 nan 8.250 nan 0.000 0.443 67 R N 0.216 120.587 120.500 -0.215 0.000 2.081 67 R HA -0.105 4.242 4.340 0.012 0.000 0.235 67 R C 1.718 177.964 176.300 -0.089 0.000 1.131 67 R CA 1.986 58.004 56.100 -0.137 0.000 0.960 67 R CB -0.378 29.809 30.300 -0.188 0.000 0.856 67 R HN 0.187 nan 8.270 nan 0.000 0.436 68 T N 0.273 114.773 114.554 -0.089 0.000 2.684 68 T HA -0.215 4.142 4.350 0.012 0.000 0.267 68 T C 1.409 176.127 174.700 0.031 0.000 1.036 68 T CA 1.689 63.744 62.100 -0.075 0.000 1.148 68 T CB -0.525 68.231 68.868 -0.187 0.000 0.863 68 T HN 0.387 nan 8.240 nan 0.000 0.436 69 Y N 2.072 122.352 120.300 -0.033 0.000 2.181 69 Y HA -0.116 4.441 4.550 0.012 0.000 0.288 69 Y C 2.686 178.507 175.900 -0.132 0.000 1.146 69 Y CA 1.470 59.547 58.100 -0.039 0.000 1.164 69 Y CB -0.267 38.185 38.460 -0.014 0.000 0.982 69 Y HN -0.018 nan 8.280 nan 0.000 0.515 70 R N 0.425 120.864 120.500 -0.103 0.000 2.083 70 R HA -0.237 4.110 4.340 0.012 0.000 0.237 70 R C 2.380 178.663 176.300 -0.029 0.000 1.137 70 R CA 2.056 58.157 56.100 0.002 0.000 0.951 70 R CB -0.473 29.946 30.300 0.198 0.000 0.851 70 R HN 0.551 nan 8.270 nan 0.000 0.434 71 E N 0.083 120.261 120.200 -0.037 0.000 2.058 71 E HA -0.233 4.125 4.350 0.012 0.000 0.194 71 E C 2.020 178.588 176.600 -0.054 0.000 0.997 71 E CA 1.335 57.718 56.400 -0.028 0.000 0.801 71 E CB -0.101 29.573 29.700 -0.045 0.000 0.746 71 E HN 0.244 nan 8.360 nan 0.000 0.450 72 L N 1.344 122.511 121.223 -0.093 0.000 2.012 72 L HA -0.184 4.163 4.340 0.012 0.000 0.210 72 L C 2.348 179.152 176.870 -0.109 0.000 1.073 72 L CA 1.699 56.482 54.840 -0.096 0.000 0.748 72 L CB -0.500 41.515 42.059 -0.072 0.000 0.891 72 L HN 0.053 nan 8.230 nan 0.000 0.431 73 R N -0.464 119.894 120.500 -0.237 0.000 2.083 73 R HA -0.144 4.204 4.340 0.012 0.000 0.237 73 R C 2.324 178.675 176.300 0.086 0.000 1.137 73 R CA 1.758 57.765 56.100 -0.154 0.000 0.951 73 R CB -1.105 28.936 30.300 -0.432 0.000 0.851 73 R HN 0.418 nan 8.270 nan 0.000 0.434 74 L N 0.531 121.767 121.223 0.022 0.000 1.989 74 L HA -0.200 4.147 4.340 0.012 0.000 0.211 74 L C 2.532 179.339 176.870 -0.105 0.000 1.071 74 L CA 1.312 56.072 54.840 -0.133 0.000 0.749 74 L CB -0.487 41.499 42.059 -0.121 0.000 0.890 74 L HN 0.151 nan 8.230 nan 0.000 0.431 75 L N -0.630 120.576 121.223 -0.028 0.000 2.141 75 L HA -0.210 4.138 4.340 0.012 0.000 0.209 75 L C 2.534 179.441 176.870 0.062 0.000 1.094 75 L CA 1.234 56.081 54.840 0.011 0.000 0.763 75 L CB -0.429 41.637 42.059 0.011 0.000 0.908 75 L HN 0.220 nan 8.230 nan 0.000 0.437 76 K N -1.305 119.150 120.400 0.091 0.000 2.217 76 K HA -0.158 4.169 4.320 0.012 0.000 0.202 76 K C 2.084 178.788 176.600 0.173 0.000 1.051 76 K CA 0.669 57.061 56.287 0.175 0.000 0.952 76 K CB -0.145 32.466 32.500 0.185 0.000 0.736 76 K HN 0.349 nan 8.250 nan 0.000 0.453 77 H N 0.136 119.244 119.070 0.064 0.000 2.436 77 H HA 0.061 4.624 4.556 0.012 0.000 0.294 77 H C 0.173 175.550 175.328 0.082 0.000 1.048 77 H CA 0.497 56.585 56.048 0.067 0.000 1.353 77 H CB 0.374 30.151 29.762 0.024 0.000 1.414 77 H HN -0.012 nan 8.280 nan 0.000 0.536 78 M N 2.055 121.724 119.600 0.116 0.000 2.292 78 M HA 0.078 4.565 4.480 0.012 0.000 0.342 78 M C -0.259 176.097 176.300 0.093 0.000 1.538 78 M CA 0.722 56.107 55.300 0.141 0.000 1.163 78 M CB 0.101 32.725 32.600 0.040 0.000 1.823 78 M HN 0.014 nan 8.290 nan 0.000 0.462 79 K N 2.892 123.348 120.400 0.094 0.000 2.753 79 K HA 0.366 4.693 4.320 0.012 0.000 0.185 79 K C -1.142 175.327 176.600 -0.219 0.000 1.071 79 K CA -0.300 55.979 56.287 -0.014 0.000 0.999 79 K CB 0.969 33.486 32.500 0.028 0.000 1.244 79 K HN 0.637 nan 8.250 nan 0.000 0.594 80 H N -0.652 118.162 119.070 -0.427 0.000 3.038 80 H HA 0.148 4.710 4.556 0.011 0.000 0.362 80 H C 0.281 175.434 175.328 -0.291 0.000 1.167 80 H CA -0.488 55.219 56.048 -0.570 0.000 1.197 80 H CB 1.528 30.564 29.762 -1.209 0.000 1.840 80 H HN 0.267 nan 8.280 nan 0.000 0.540 81 E N 1.941 121.790 120.200 -0.584 0.000 2.160 81 E HA -0.175 4.183 4.350 0.012 0.000 0.195 81 E C 0.218 176.748 176.600 -0.116 0.000 0.991 81 E CA 1.420 57.638 56.400 -0.304 0.000 0.810 81 E CB 0.063 29.566 29.700 -0.328 0.000 0.742 81 E HN 0.570 nan 8.360 nan 0.000 0.466 82 N N -0.269 118.491 118.700 0.100 0.000 2.251 82 N HA 0.077 4.824 4.740 0.012 0.000 0.217 82 N C -1.122 174.439 175.510 0.084 0.000 1.124 82 N CA -0.207 52.898 53.050 0.092 0.000 0.843 82 N CB 1.239 39.765 38.487 0.065 0.000 1.024 82 N HN -0.158 nan 8.380 nan 0.000 0.501 83 V N 1.030 121.005 119.914 0.101 0.000 2.735 83 V HA 0.303 4.430 4.120 0.012 0.000 0.310 83 V C 0.113 176.278 176.094 0.119 0.000 1.061 83 V CA -1.271 61.099 62.300 0.116 0.000 0.913 83 V CB 2.556 34.429 31.823 0.084 0.000 1.005 83 V HN 0.136 nan 8.190 nan 0.000 0.428 84 I N 2.993 123.674 120.570 0.184 0.000 2.826 84 I HA 0.356 4.534 4.170 0.012 0.000 0.295 84 I C 0.749 176.964 176.117 0.163 0.000 1.213 84 I CA 0.915 62.322 61.300 0.179 0.000 1.436 84 I CB 0.253 38.377 38.000 0.206 0.000 1.348 84 I HN 0.802 nan 8.210 nan 0.000 0.570 85 G N 6.913 115.818 108.800 0.174 0.000 2.473 85 G HA2 0.538 4.505 3.960 0.012 0.000 0.321 85 G HA3 0.538 4.505 3.960 0.012 0.000 0.321 85 G C -1.485 173.493 174.900 0.131 0.000 1.200 85 G CA -0.834 44.358 45.100 0.153 0.000 0.963 85 G HN 0.547 nan 8.290 nan 0.000 0.483 86 L N 1.374 122.671 121.223 0.124 0.000 2.260 86 L HA 0.395 4.743 4.340 0.012 0.000 0.289 86 L C 1.128 178.095 176.870 0.162 0.000 1.057 86 L CA -0.273 54.613 54.840 0.076 0.000 0.811 86 L CB 0.971 43.045 42.059 0.025 0.000 1.184 86 L HN 0.545 nan 8.230 nan 0.000 0.429 87 L N 2.600 123.858 121.223 0.059 0.000 2.209 87 L HA 0.188 4.536 4.340 0.012 0.000 0.207 87 L C 0.010 177.029 176.870 0.248 0.000 1.094 87 L CA 0.551 55.460 54.840 0.115 0.000 0.790 87 L CB -0.027 42.008 42.059 -0.040 0.000 0.932 87 L HN 0.642 nan 8.230 nan 0.000 0.447 88 D N -2.021 118.377 120.400 -0.003 0.000 2.685 88 D HA 0.393 5.041 4.640 0.012 0.000 0.236 88 D C -1.691 174.368 176.300 -0.401 0.000 1.233 88 D CA -0.193 53.756 54.000 -0.086 0.000 0.760 88 D CB 2.472 43.446 40.800 0.291 0.000 1.410 88 D HN -0.285 nan 8.370 nan 0.000 0.439 89 V N 2.924 122.568 119.914 -0.450 0.000 2.851 89 V HA 0.909 5.036 4.120 0.012 0.000 0.307 89 V C -1.728 174.384 176.094 0.030 0.000 1.129 89 V CA -0.491 61.624 62.300 -0.308 0.000 0.932 89 V CB 1.313 32.886 31.823 -0.417 0.000 1.024 89 V HN 0.548 nan 8.190 nan 0.000 0.426 90 F N 2.440 122.447 119.950 0.095 0.000 2.668 90 F HA 0.896 5.430 4.527 0.012 0.000 0.309 90 F C -0.750 175.253 175.800 0.339 0.000 1.117 90 F CA -0.588 57.540 58.000 0.214 0.000 0.951 90 F CB 1.734 40.886 39.000 0.252 0.000 1.323 90 F HN 0.579 nan 8.300 nan 0.000 0.451 91 T N 1.432 116.335 114.554 0.581 0.000 2.893 91 T HA 0.496 4.854 4.350 0.012 0.000 0.293 91 T C -2.225 172.646 174.700 0.284 0.000 1.027 91 T CA -2.016 60.402 62.100 0.529 0.000 0.988 91 T CB 1.934 71.143 68.868 0.568 0.000 1.043 91 T HN 0.555 nan 8.240 nan 0.000 0.461 92 P HA 0.130 nan 4.420 nan 0.000 0.226 92 P C 0.434 177.551 177.300 -0.306 0.000 1.153 92 P CA 0.179 62.907 63.100 -0.620 0.000 0.777 92 P CB -0.212 31.317 31.700 -0.285 0.000 0.794 93 A N 0.809 123.645 122.820 0.027 0.000 2.498 93 A HA 0.064 4.391 4.320 0.012 0.000 0.239 93 A C 1.367 179.004 177.584 0.088 0.000 1.068 93 A CA 0.004 52.106 52.037 0.108 0.000 0.766 93 A CB 0.002 19.186 19.000 0.306 0.000 1.003 93 A HN 0.078 nan 8.150 nan 0.000 0.497 94 R N 0.597 121.132 120.500 0.058 0.000 2.237 94 R HA 0.111 4.458 4.340 0.012 0.000 0.195 94 R C 0.374 176.734 176.300 0.101 0.000 0.956 94 R CA 0.975 57.114 56.100 0.064 0.000 1.029 94 R CB 0.126 30.442 30.300 0.027 0.000 0.972 94 R HN 0.842 nan 8.270 nan 0.000 0.493 95 S N -1.152 114.582 115.700 0.056 0.000 2.685 95 S HA 0.195 4.672 4.470 0.012 0.000 0.282 95 S C 0.379 174.770 174.600 -0.348 0.000 1.159 95 S CA -0.906 57.268 58.200 -0.043 0.000 0.833 95 S CB 1.431 64.601 63.200 -0.050 0.000 1.151 95 S HN -0.010 nan 8.310 nan 0.000 0.485 96 L N 1.403 122.243 121.223 -0.638 0.000 2.083 96 L HA -0.015 4.332 4.340 0.012 0.000 0.209 96 L C 2.498 179.173 176.870 -0.325 0.000 1.083 96 L CA 2.138 56.468 54.840 -0.849 0.000 0.752 96 L CB -1.042 40.651 42.059 -0.610 0.000 0.899 96 L HN 0.853 nan 8.230 nan 0.000 0.433 97 E N -0.744 119.339 120.200 -0.196 0.000 2.150 97 E HA -0.203 4.154 4.350 0.012 0.000 0.193 97 E C 1.648 178.208 176.600 -0.067 0.000 0.985 97 E CA 1.108 57.443 56.400 -0.109 0.000 0.814 97 E CB -0.562 29.091 29.700 -0.078 0.000 0.752 97 E HN 0.589 nan 8.360 nan 0.000 0.466 98 E N 0.393 120.567 120.200 -0.044 0.000 2.435 98 E HA 0.016 4.373 4.350 0.012 0.000 0.195 98 E C 0.184 176.824 176.600 0.066 0.000 1.029 98 E CA -0.258 56.144 56.400 0.005 0.000 0.865 98 E CB -0.306 29.403 29.700 0.015 0.000 0.833 98 E HN 0.156 nan 8.360 nan 0.000 0.510 99 F N 2.268 122.144 119.950 -0.124 0.000 2.541 99 F HA 0.054 4.589 4.527 0.013 0.000 0.378 99 F C 0.998 176.799 175.800 0.002 0.000 1.068 99 F CA 0.189 58.158 58.000 -0.051 0.000 1.199 99 F CB 0.351 39.252 39.000 -0.164 0.000 1.091 99 F HN -0.231 nan 8.300 nan 0.000 0.555 100 N N 2.210 120.755 118.700 -0.260 0.000 1.983 100 N HA 0.039 4.786 4.740 0.012 0.000 0.234 100 N C -1.411 173.983 175.510 -0.195 0.000 1.339 100 N CA 0.068 52.980 53.050 -0.231 0.000 0.826 100 N CB 0.501 38.937 38.487 -0.085 0.000 1.156 100 N HN 0.478 nan 8.380 nan 0.000 0.468 101 D N 0.282 120.603 120.400 -0.131 0.000 2.362 101 D HA 0.416 5.063 4.640 0.012 0.000 0.247 101 D C -0.782 175.522 176.300 0.006 0.000 1.050 101 D CA -0.274 53.646 54.000 -0.132 0.000 0.839 101 D CB 2.883 43.641 40.800 -0.069 0.000 1.283 101 D HN -0.251 nan 8.370 nan 0.000 0.477 102 V N 2.817 122.604 119.914 -0.213 0.000 2.531 102 V HA 0.345 4.472 4.120 0.012 0.000 0.301 102 V C -1.089 174.747 176.094 -0.429 0.000 1.034 102 V CA -0.768 61.469 62.300 -0.104 0.000 0.865 102 V CB 1.067 32.863 31.823 -0.045 0.000 0.995 102 V HN 0.385 nan 8.190 nan 0.000 0.424 103 Y N 4.748 124.770 120.300 -0.463 0.000 2.364 103 Y HA 0.729 5.286 4.550 0.012 0.000 0.340 103 Y C -0.087 175.413 175.900 -0.668 0.000 0.975 103 Y CA -0.792 56.884 58.100 -0.706 0.000 1.089 103 Y CB 1.745 39.437 38.460 -1.281 0.000 1.192 103 Y HN 0.446 nan 8.280 nan 0.000 0.454 104 L N 3.961 125.007 121.223 -0.296 0.000 2.346 104 L HA 0.796 5.144 4.340 0.012 0.000 0.276 104 L C -0.958 175.819 176.870 -0.156 0.000 1.006 104 L CA -1.115 53.587 54.840 -0.230 0.000 0.817 104 L CB 1.732 43.692 42.059 -0.165 0.000 1.272 104 L HN 0.287 nan 8.230 nan 0.000 0.421 105 V N 1.350 121.180 119.914 -0.140 0.000 2.487 105 V HA 0.663 4.791 4.120 0.012 0.000 0.298 105 V C -0.098 175.958 176.094 -0.063 0.000 1.028 105 V CA -0.308 61.940 62.300 -0.087 0.000 0.860 105 V CB 1.875 33.659 31.823 -0.065 0.000 0.991 105 V HN 0.872 nan 8.190 nan 0.000 0.427 106 T N 1.876 116.405 114.554 -0.042 0.000 2.804 106 T HA 0.530 4.887 4.350 0.012 0.000 0.290 106 T C -0.703 173.966 174.700 -0.051 0.000 1.099 106 T CA -0.558 61.520 62.100 -0.038 0.000 1.011 106 T CB 1.090 69.986 68.868 0.047 0.000 1.291 106 T HN 0.780 nan 8.240 nan 0.000 0.523 107 H N 0.713 119.814 119.070 0.052 0.000 2.897 107 H HA 0.345 4.908 4.556 0.012 0.000 0.347 107 H C -0.005 175.352 175.328 0.047 0.000 1.068 107 H CA -0.199 55.879 56.048 0.051 0.000 1.426 107 H CB 0.254 30.042 29.762 0.044 0.000 1.410 107 H HN 0.228 nan 8.280 nan 0.000 0.597 108 L N 3.604 124.929 121.223 0.170 0.000 2.361 108 L HA 0.121 4.469 4.340 0.012 0.000 0.278 108 L C -0.696 176.239 176.870 0.108 0.000 1.113 108 L CA -0.019 54.892 54.840 0.117 0.000 0.849 108 L CB 0.029 42.150 42.059 0.104 0.000 1.155 108 L HN 0.541 nan 8.230 nan 0.000 0.452 109 M N 3.712 123.359 119.600 0.078 0.000 2.342 109 M HA 0.343 4.830 4.480 0.012 0.000 0.332 109 M C 1.139 177.463 176.300 0.040 0.000 1.166 109 M CA -0.113 55.218 55.300 0.053 0.000 1.086 109 M CB 0.868 33.491 32.600 0.038 0.000 1.541 109 M HN 0.693 nan 8.290 nan 0.000 0.462 110 G N 1.358 110.177 108.800 0.030 0.000 2.508 110 G HA2 0.408 4.376 3.960 0.012 0.000 0.212 110 G HA3 0.408 4.376 3.960 0.012 0.000 0.212 110 G C -0.085 174.827 174.900 0.019 0.000 1.206 110 G CA 0.573 45.689 45.100 0.027 0.000 0.822 110 G HN 0.788 nan 8.290 nan 0.000 0.550 111 A N 0.198 123.025 122.820 0.012 0.000 2.515 111 A HA 0.610 4.937 4.320 0.012 0.000 0.298 111 A C -1.105 176.475 177.584 -0.006 0.000 1.059 111 A CA -0.322 51.718 52.037 0.005 0.000 0.698 111 A CB 1.644 20.649 19.000 0.008 0.000 1.289 111 A HN 0.374 nan 8.150 nan 0.000 0.404 112 D N 0.479 120.872 120.400 -0.013 0.000 2.451 112 D HA 0.318 4.966 4.640 0.012 0.000 0.259 112 D C 0.726 177.007 176.300 -0.032 0.000 1.201 112 D CA -0.593 53.389 54.000 -0.030 0.000 1.028 112 D CB 0.376 41.153 40.800 -0.038 0.000 1.095 112 D HN 0.194 nan 8.370 nan 0.000 0.539 113 L N 0.105 121.297 121.223 -0.053 0.000 2.291 113 L HA 0.053 4.401 4.340 0.012 0.000 0.214 113 L C 1.659 178.510 176.870 -0.032 0.000 1.120 113 L CA 1.360 56.171 54.840 -0.049 0.000 0.799 113 L CB -0.964 41.047 42.059 -0.080 0.000 0.925 113 L HN 0.433 nan 8.230 nan 0.000 0.446 114 N N -0.759 117.922 118.700 -0.031 0.000 2.188 114 N HA -0.168 4.579 4.740 0.012 0.000 0.184 114 N C 1.366 176.878 175.510 0.003 0.000 1.018 114 N CA 1.401 54.448 53.050 -0.006 0.000 0.858 114 N CB -0.138 38.348 38.487 -0.001 0.000 0.989 114 N HN 0.514 nan 8.380 nan 0.000 0.426 115 N N 0.380 119.079 118.700 -0.002 0.000 2.244 115 N HA -0.043 4.705 4.740 0.012 0.000 0.183 115 N C 1.420 176.931 175.510 0.001 0.000 1.016 115 N CA 0.724 53.776 53.050 0.002 0.000 0.866 115 N CB 0.086 38.574 38.487 0.002 0.000 0.980 115 N HN 0.219 nan 8.380 nan 0.000 0.430 116 I N 0.300 120.869 120.570 -0.002 0.000 2.339 116 I HA -0.148 4.030 4.170 0.012 0.000 0.245 116 I C 2.021 178.133 176.117 -0.008 0.000 1.096 116 I CA 0.636 61.933 61.300 -0.004 0.000 1.408 116 I CB -0.157 37.844 38.000 0.001 0.000 1.092 116 I HN -0.046 nan 8.210 nan 0.000 0.423 117 V N 1.259 121.172 119.914 -0.002 0.000 2.270 117 V HA -0.249 3.878 4.120 0.012 0.000 0.245 117 V C 0.847 176.945 176.094 0.006 0.000 1.043 117 V CA 1.356 63.658 62.300 0.003 0.000 1.014 117 V CB -1.154 30.677 31.823 0.013 0.000 0.645 117 V HN 0.683 nan 8.190 nan 0.000 0.447 118 K N -0.345 120.063 120.400 0.013 0.000 4.444 118 K HA -0.320 4.007 4.320 0.012 0.000 0.281 118 K C 0.301 176.910 176.600 0.015 0.000 0.817 118 K CA 0.459 56.756 56.287 0.016 0.000 0.793 118 K CB -2.745 29.761 32.500 0.010 0.000 1.784 118 K HN 0.458 nan 8.250 nan 0.000 0.424 119 C N -0.817 118.495 119.300 0.021 0.000 4.498 119 C HA -0.273 4.194 4.460 0.012 0.000 0.286 119 C C 0.869 175.863 174.990 0.007 0.000 1.663 119 C CA 1.470 60.498 59.018 0.016 0.000 1.923 119 C CB -2.666 25.084 27.740 0.017 0.000 1.883 119 C HN 0.969 nan 8.230 nan 0.000 0.696 120 Q N 0.104 119.907 119.800 0.005 0.000 2.348 120 Q HA 0.677 5.025 4.340 0.012 0.000 0.271 120 Q C -0.667 175.334 176.000 0.003 0.000 1.067 120 Q CA -0.918 54.885 55.803 0.001 0.000 0.839 120 Q CB 1.524 30.259 28.738 -0.005 0.000 1.354 120 Q HN 0.435 nan 8.270 nan 0.000 0.447 121 K N 1.358 121.761 120.400 0.005 0.000 2.382 121 K HA 0.217 4.544 4.320 0.012 0.000 0.275 121 K C -0.627 175.977 176.600 0.007 0.000 1.009 121 K CA -0.295 55.999 56.287 0.013 0.000 0.970 121 K CB 0.364 32.876 32.500 0.019 0.000 0.934 121 K HN 0.359 nan 8.250 nan 0.000 0.479 122 L N 1.170 122.405 121.223 0.020 0.000 2.352 122 L HA 0.205 4.552 4.340 0.012 0.000 0.269 122 L C 0.735 177.642 176.870 0.062 0.000 1.034 122 L CA -0.330 54.520 54.840 0.017 0.000 0.806 122 L CB 1.326 43.408 42.059 0.039 0.000 1.244 122 L HN 0.740 nan 8.230 nan 0.000 0.447 123 T N -3.108 111.494 114.554 0.080 0.000 2.926 123 T HA 0.033 4.390 4.350 0.012 0.000 0.307 123 T C 0.797 175.605 174.700 0.180 0.000 1.059 123 T CA -0.309 61.871 62.100 0.133 0.000 1.122 123 T CB 0.567 69.542 68.868 0.178 0.000 0.972 123 T HN 0.671 nan 8.240 nan 0.000 0.545 124 D N 0.821 121.311 120.400 0.150 0.000 2.123 124 D HA -0.174 4.474 4.640 0.012 0.000 0.196 124 D C 1.644 178.049 176.300 0.175 0.000 0.992 124 D CA 1.689 55.792 54.000 0.171 0.000 0.833 124 D CB -0.366 40.524 40.800 0.151 0.000 0.954 124 D HN 0.844 nan 8.370 nan 0.000 0.455 125 D N -1.312 119.171 120.400 0.137 0.000 2.144 125 D HA -0.199 4.448 4.640 0.012 0.000 0.199 125 D C 1.909 178.305 176.300 0.160 0.000 0.984 125 D CA 1.171 55.237 54.000 0.110 0.000 0.834 125 D CB -0.110 40.715 40.800 0.041 0.000 0.955 125 D HN 0.368 nan 8.370 nan 0.000 0.465 126 H N -0.696 118.467 119.070 0.156 0.000 2.357 126 H HA -0.048 4.515 4.556 0.013 0.000 0.301 126 H C 2.234 177.680 175.328 0.198 0.000 1.082 126 H CA 1.319 57.478 56.048 0.187 0.000 1.342 126 H CB 0.049 29.890 29.762 0.131 0.000 1.389 126 H HN 0.124 nan 8.280 nan 0.000 0.511 127 V N 1.268 121.360 119.914 0.296 0.000 2.295 127 V HA -0.262 3.865 4.120 0.012 0.000 0.246 127 V C 2.458 178.740 176.094 0.313 0.000 1.049 127 V CA 1.567 64.024 62.300 0.262 0.000 1.024 127 V CB -0.544 31.427 31.823 0.247 0.000 0.648 127 V HN 0.408 nan 8.190 nan 0.000 0.447 128 Q N -0.970 118.994 119.800 0.274 0.000 2.045 128 Q HA -0.272 4.075 4.340 0.012 0.000 0.206 128 Q C 2.219 178.433 176.000 0.358 0.000 0.991 128 Q CA 2.373 58.309 55.803 0.222 0.000 0.851 128 Q CB -0.368 28.389 28.738 0.031 0.000 0.911 128 Q HN 0.632 nan 8.270 nan 0.000 0.418 129 F N 1.024 120.976 119.950 0.002 0.000 2.113 129 F HA -0.146 4.388 4.527 0.011 0.000 0.297 129 F C 1.807 177.534 175.800 -0.122 0.000 1.103 129 F CA 1.200 58.988 58.000 -0.353 0.000 1.248 129 F CB -0.304 38.496 39.000 -0.334 0.000 0.999 129 F HN -0.034 nan 8.300 nan 0.000 0.475 130 L N -0.436 120.736 121.223 -0.084 0.000 2.027 130 L HA -0.229 4.119 4.340 0.012 0.000 0.206 130 L C 2.454 179.255 176.870 -0.115 0.000 1.074 130 L CA 0.711 55.442 54.840 -0.181 0.000 0.745 130 L CB -0.683 41.358 42.059 -0.030 0.000 0.898 130 L HN 0.084 nan 8.230 nan 0.000 0.433 131 I N -0.934 119.674 120.570 0.063 0.000 2.315 131 I HA -0.300 3.877 4.170 0.012 0.000 0.248 131 I C 2.498 178.562 176.117 -0.089 0.000 1.117 131 I CA 1.455 62.809 61.300 0.090 0.000 1.404 131 I CB -1.164 37.042 38.000 0.342 0.000 1.071 131 I HN 0.265 nan 8.210 nan 0.000 0.419 132 Y N 2.365 122.528 120.300 -0.228 0.000 2.114 132 Y HA -0.315 4.242 4.550 0.011 0.000 0.282 132 Y C 2.710 178.377 175.900 -0.388 0.000 1.165 132 Y CA 2.066 59.836 58.100 -0.550 0.000 1.148 132 Y CB -0.397 37.853 38.460 -0.350 0.000 0.972 132 Y HN 0.247 nan 8.280 nan 0.000 0.504 133 Q N -0.157 119.406 119.800 -0.394 0.000 2.119 133 Q HA -0.141 4.206 4.340 0.012 0.000 0.201 133 Q C 2.354 178.150 176.000 -0.339 0.000 0.972 133 Q CA 1.917 57.482 55.803 -0.398 0.000 0.847 133 Q CB -0.171 28.338 28.738 -0.383 0.000 0.903 133 Q HN 0.579 nan 8.270 nan 0.000 0.433 134 I N 0.601 120.998 120.570 -0.288 0.000 2.179 134 I HA -0.302 3.875 4.170 0.012 0.000 0.242 134 I C 2.149 178.110 176.117 -0.261 0.000 1.088 134 I CA 1.179 62.340 61.300 -0.230 0.000 1.357 134 I CB -0.254 37.640 38.000 -0.177 0.000 1.051 134 I HN 0.192 nan 8.210 nan 0.000 0.409 135 L N 0.105 121.135 121.223 -0.322 0.000 2.141 135 L HA -0.190 4.158 4.340 0.012 0.000 0.209 135 L C 2.755 179.417 176.870 -0.347 0.000 1.094 135 L CA 1.113 55.760 54.840 -0.322 0.000 0.763 135 L CB -0.491 41.342 42.059 -0.377 0.000 0.908 135 L HN 0.201 nan 8.230 nan 0.000 0.437 136 R N 0.086 120.311 120.500 -0.459 0.000 2.070 136 R HA -0.143 4.204 4.340 0.012 0.000 0.233 136 R C 2.290 178.428 176.300 -0.269 0.000 1.137 136 R CA 1.587 57.482 56.100 -0.342 0.000 0.945 136 R CB -0.523 29.547 30.300 -0.384 0.000 0.845 136 R HN 0.374 nan 8.270 nan 0.000 0.430 137 G N 0.655 109.284 108.800 -0.285 0.000 2.418 137 G HA2 -0.225 3.742 3.960 0.012 0.000 0.217 137 G HA3 -0.225 3.742 3.960 0.012 0.000 0.217 137 G C 1.448 176.178 174.900 -0.283 0.000 1.158 137 G CA 0.548 45.419 45.100 -0.383 0.000 0.771 137 G HN 0.223 nan 8.290 nan 0.000 0.545 138 L N 0.116 121.177 121.223 -0.270 0.000 2.083 138 L HA -0.056 4.291 4.340 0.012 0.000 0.209 138 L C 2.846 179.475 176.870 -0.401 0.000 1.083 138 L CA 1.444 56.050 54.840 -0.390 0.000 0.752 138 L CB -0.323 41.487 42.059 -0.416 0.000 0.899 138 L HN 0.245 nan 8.230 nan 0.000 0.433 139 K N -0.218 120.046 120.400 -0.228 0.000 2.063 139 K HA -0.281 4.046 4.320 0.012 0.000 0.208 139 K C 2.281 178.854 176.600 -0.044 0.000 1.048 139 K CA 1.917 58.149 56.287 -0.091 0.000 0.928 139 K CB -0.301 32.172 32.500 -0.044 0.000 0.713 139 K HN 0.212 nan 8.250 nan 0.000 0.442 140 Y N 1.157 121.315 120.300 -0.236 0.000 2.200 140 Y HA -0.165 4.391 4.550 0.010 0.000 0.290 140 Y C 1.851 177.672 175.900 -0.132 0.000 1.137 140 Y CA 1.636 59.613 58.100 -0.204 0.000 1.163 140 Y CB -0.082 38.092 38.460 -0.477 0.000 0.988 140 Y HN 0.007 nan 8.280 nan 0.000 0.518 141 I N -0.372 120.164 120.570 -0.058 0.000 2.202 141 I HA -0.351 3.826 4.170 0.012 0.000 0.242 141 I C 2.216 178.330 176.117 -0.006 0.000 1.091 141 I CA 1.855 63.111 61.300 -0.075 0.000 1.368 141 I CB -0.594 37.418 38.000 0.020 0.000 1.058 141 I HN 0.327 nan 8.210 nan 0.000 0.410 142 H N -0.132 118.917 119.070 -0.036 0.000 2.423 142 H HA -0.126 4.437 4.556 0.011 0.000 0.297 142 H C 2.511 177.815 175.328 -0.040 0.000 1.075 142 H CA 1.156 57.194 56.048 -0.017 0.000 1.342 142 H CB 0.035 29.805 29.762 0.012 0.000 1.395 142 H HN 0.386 nan 8.280 nan 0.000 0.530 143 S N 0.727 116.454 115.700 0.045 0.000 2.419 143 S HA -0.097 4.381 4.470 0.012 0.000 0.233 143 S C 2.042 176.619 174.600 -0.038 0.000 1.016 143 S CA 0.759 58.954 58.200 -0.008 0.000 0.974 143 S CB -0.051 63.122 63.200 -0.046 0.000 0.786 143 S HN 0.416 nan 8.310 nan 0.000 0.492 144 A N 0.752 123.520 122.820 -0.087 0.000 2.307 144 A HA 0.316 4.643 4.320 0.012 0.000 0.218 144 A C 0.437 178.017 177.584 -0.007 0.000 1.228 144 A CA 0.273 52.267 52.037 -0.071 0.000 0.857 144 A CB -0.346 18.545 19.000 -0.182 0.000 0.897 144 A HN 0.337 nan 8.150 nan 0.000 0.495 145 D N -1.125 119.286 120.400 0.018 0.000 2.945 145 D HA -0.153 4.494 4.640 0.012 0.000 0.225 145 D C -0.244 176.089 176.300 0.055 0.000 1.158 145 D CA 1.075 55.099 54.000 0.039 0.000 0.805 145 D CB -1.655 39.169 40.800 0.041 0.000 1.098 145 D HN 0.577 nan 8.370 nan 0.000 0.426 146 I N 0.509 121.101 120.570 0.036 0.000 2.392 146 I HA 0.372 4.549 4.170 0.012 0.000 0.295 146 I C 0.796 177.018 176.117 0.174 0.000 0.985 146 I CA -0.685 60.631 61.300 0.027 0.000 1.221 146 I CB 1.360 39.251 38.000 -0.182 0.000 1.366 146 I HN -0.153 nan 8.210 nan 0.000 0.467 147 I N 4.788 125.470 120.570 0.186 0.000 2.433 147 I HA 0.205 4.383 4.170 0.012 0.000 0.292 147 I C 1.066 177.360 176.117 0.294 0.000 1.001 147 I CA -0.564 60.892 61.300 0.259 0.000 1.119 147 I CB 1.750 39.864 38.000 0.191 0.000 1.289 147 I HN 0.664 nan 8.210 nan 0.000 0.438 148 H N 6.401 125.630 119.070 0.266 0.000 2.299 148 H HA -0.026 4.537 4.556 0.012 0.000 0.302 148 H C 1.076 176.439 175.328 0.059 0.000 1.078 148 H CA 2.265 58.412 56.048 0.165 0.000 1.323 148 H CB 0.449 30.234 29.762 0.039 0.000 1.381 148 H HN 0.659 nan 8.280 nan 0.000 0.498 149 R N -1.238 119.399 120.500 0.229 0.000 3.606 149 R HA -0.185 4.162 4.340 0.012 0.000 0.439 149 R C -0.035 176.327 176.300 0.103 0.000 0.585 149 R CA 1.466 57.610 56.100 0.073 0.000 1.521 149 R CB -1.473 28.829 30.300 0.003 0.000 2.112 149 R HN 0.341 nan 8.270 nan 0.000 0.375 150 D N 0.405 120.997 120.400 0.319 0.000 2.819 150 D HA 0.275 4.922 4.640 0.012 0.000 0.326 150 D C -0.632 175.746 176.300 0.130 0.000 1.408 150 D CA -0.191 53.939 54.000 0.215 0.000 0.811 150 D CB 0.423 41.320 40.800 0.161 0.000 1.148 150 D HN 0.111 nan 8.370 nan 0.000 0.457 151 L N 1.917 123.103 121.223 -0.063 0.000 2.462 151 L HA 0.228 4.575 4.340 0.012 0.000 0.272 151 L C 0.461 177.188 176.870 -0.239 0.000 1.166 151 L CA 0.557 55.184 54.840 -0.355 0.000 0.880 151 L CB 0.267 42.133 42.059 -0.322 0.000 1.142 151 L HN 0.104 nan 8.230 nan 0.000 0.473 152 K N 2.353 122.545 120.400 -0.347 0.000 2.579 152 K HA 0.421 4.749 4.320 0.012 0.000 0.284 152 K C -2.738 173.582 176.600 -0.467 0.000 0.990 152 K CA -1.652 54.297 56.287 -0.563 0.000 0.880 152 K CB 1.208 33.432 32.500 -0.459 0.000 1.488 152 K HN -0.094 nan 8.250 nan 0.000 0.425 153 P HA -0.256 nan 4.420 nan 0.000 0.217 153 P C 1.201 178.388 177.300 -0.190 0.000 1.148 153 P CA 1.915 64.840 63.100 -0.292 0.000 0.828 153 P CB 0.058 31.620 31.700 -0.231 0.000 0.783 154 S N -2.275 113.320 115.700 -0.176 0.000 2.515 154 S HA -0.022 4.455 4.470 0.012 0.000 0.231 154 S C 1.493 176.036 174.600 -0.095 0.000 0.987 154 S CA 0.697 58.834 58.200 -0.105 0.000 0.936 154 S CB -0.904 62.249 63.200 -0.078 0.000 0.766 154 S HN 0.059 nan 8.310 nan 0.000 0.528 155 N N 0.921 119.540 118.700 -0.134 0.000 2.230 155 N HA 0.357 5.104 4.740 0.012 0.000 0.202 155 N C -0.843 174.581 175.510 -0.144 0.000 1.119 155 N CA 0.119 53.094 53.050 -0.125 0.000 0.851 155 N CB 0.348 38.744 38.487 -0.151 0.000 0.990 155 N HN 0.454 nan 8.380 nan 0.000 0.497 156 L N 0.745 121.885 121.223 -0.139 0.000 2.316 156 L HA 0.642 4.989 4.340 0.012 0.000 0.280 156 L C -0.255 176.564 176.870 -0.085 0.000 1.006 156 L CA -0.779 53.986 54.840 -0.126 0.000 0.836 156 L CB 1.727 43.694 42.059 -0.152 0.000 1.221 156 L HN -0.146 nan 8.230 nan 0.000 0.418 157 A N 3.759 126.541 122.820 -0.064 0.000 2.325 157 A HA 0.932 5.259 4.320 0.012 0.000 0.333 157 A C -0.621 176.936 177.584 -0.044 0.000 1.155 157 A CA -0.523 51.489 52.037 -0.041 0.000 0.814 157 A CB 1.590 20.578 19.000 -0.019 0.000 1.206 157 A HN 0.396 nan 8.150 nan 0.000 0.482 158 V N 2.397 122.294 119.914 -0.028 0.000 2.841 158 V HA 0.384 4.511 4.120 0.012 0.000 0.310 158 V C -0.361 175.733 176.094 0.000 0.000 1.090 158 V CA -0.965 61.321 62.300 -0.024 0.000 0.930 158 V CB 1.974 33.787 31.823 -0.017 0.000 1.014 158 V HN 1.132 nan 8.190 nan 0.000 0.425 159 N N 2.044 120.748 118.700 0.008 0.000 2.495 159 N HA 0.279 5.026 4.740 0.012 0.000 0.294 159 N C 0.677 176.216 175.510 0.048 0.000 1.276 159 N CA -0.505 52.560 53.050 0.025 0.000 0.973 159 N CB 0.471 38.968 38.487 0.017 0.000 1.143 159 N HN 0.524 nan 8.380 nan 0.000 0.589 160 E N -0.599 119.631 120.200 0.050 0.000 2.085 160 E HA -0.159 4.198 4.350 0.012 0.000 0.194 160 E C 0.290 176.941 176.600 0.084 0.000 0.994 160 E CA 1.836 58.272 56.400 0.060 0.000 0.801 160 E CB -0.496 29.233 29.700 0.048 0.000 0.743 160 E HN 0.701 nan 8.360 nan 0.000 0.453 161 D N -0.929 119.524 120.400 0.088 0.000 2.338 161 D HA 0.066 4.713 4.640 0.012 0.000 0.239 161 D C -0.347 176.084 176.300 0.219 0.000 1.095 161 D CA 0.276 54.346 54.000 0.117 0.000 0.888 161 D CB -0.136 40.720 40.800 0.094 0.000 0.899 161 D HN 0.124 nan 8.370 nan 0.000 0.525 162 C N 1.119 120.538 119.300 0.199 0.000 4.432 162 C HA -0.180 4.287 4.460 0.012 0.000 0.294 162 C C 0.181 175.236 174.990 0.109 0.000 1.398 162 C CA -0.194 58.958 59.018 0.224 0.000 1.988 162 C CB -2.501 25.482 27.740 0.406 0.000 1.251 162 C HN 0.426 nan 8.230 nan 0.000 0.791 163 E N 0.158 120.399 120.200 0.068 0.000 2.105 163 E HA 0.475 4.832 4.350 0.012 0.000 0.285 163 E C 0.035 176.577 176.600 -0.097 0.000 1.055 163 E CA -0.129 56.253 56.400 -0.031 0.000 0.843 163 E CB 0.938 30.656 29.700 0.029 0.000 1.067 163 E HN 0.614 nan 8.360 nan 0.000 0.398 164 L N 3.311 124.427 121.223 -0.179 0.000 2.325 164 L HA 0.435 4.782 4.340 0.012 0.000 0.279 164 L C -0.790 176.011 176.870 -0.116 0.000 1.054 164 L CA -0.472 54.277 54.840 -0.152 0.000 0.804 164 L CB 0.706 42.639 42.059 -0.209 0.000 1.200 164 L HN 0.353 nan 8.230 nan 0.000 0.436 165 K N 5.261 125.612 120.400 -0.081 0.000 2.371 165 K HA 0.500 4.827 4.320 0.012 0.000 0.251 165 K C -1.232 175.346 176.600 -0.037 0.000 0.934 165 K CA -0.698 55.563 56.287 -0.043 0.000 0.798 165 K CB 2.489 34.977 32.500 -0.019 0.000 1.204 165 K HN 0.523 nan 8.250 nan 0.000 0.427 166 I N 4.483 125.051 120.570 -0.005 0.000 2.416 166 I HA 0.182 4.360 4.170 0.012 0.000 0.288 166 I C -0.115 176.030 176.117 0.046 0.000 1.051 166 I CA -0.331 60.958 61.300 -0.017 0.000 1.375 166 I CB 0.319 38.327 38.000 0.013 0.000 1.407 166 I HN 0.274 nan 8.210 nan 0.000 0.516 167 L N 4.734 125.933 121.223 -0.041 0.000 2.298 167 L HA 0.591 4.938 4.340 0.012 0.000 0.268 167 L C -0.408 176.374 176.870 -0.146 0.000 1.010 167 L CA -0.870 53.955 54.840 -0.026 0.000 0.812 167 L CB 0.900 42.951 42.059 -0.015 0.000 1.331 167 L HN 0.504 nan 8.230 nan 0.000 0.450 168 D N 0.126 120.442 120.400 -0.139 0.000 3.335 168 D HA -0.151 4.496 4.640 0.012 0.000 0.254 168 D C -1.490 174.511 176.300 -0.498 0.000 1.055 168 D CA 0.540 54.418 54.000 -0.202 0.000 0.971 168 D CB -0.789 39.944 40.800 -0.112 0.000 0.990 168 D HN 0.310 nan 8.370 nan 0.000 0.423 169 F N 0.359 120.252 119.950 -0.094 0.000 2.480 169 F HA 0.564 5.099 4.527 0.014 0.000 0.329 169 F C 1.750 177.481 175.800 -0.114 0.000 1.091 169 F CA 0.149 58.061 58.000 -0.146 0.000 0.972 169 F CB 2.184 41.125 39.000 -0.099 0.000 1.150 169 F HN 0.239 nan 8.300 nan 0.000 0.467 170 G N 2.473 111.331 108.800 0.097 0.000 2.153 170 G HA2 -0.240 3.727 3.960 0.012 0.000 0.252 170 G HA3 -0.240 3.727 3.960 0.012 0.000 0.252 170 G C -0.054 174.825 174.900 -0.035 0.000 0.994 170 G CA -0.514 44.607 45.100 0.034 0.000 0.698 170 G HN 0.411 nan 8.290 nan 0.000 0.521 171 L N -0.087 121.092 121.223 -0.073 0.000 2.464 171 L HA 0.461 4.809 4.340 0.012 0.000 0.264 171 L C 2.197 178.994 176.870 -0.123 0.000 1.199 171 L CA 1.000 55.773 54.840 -0.111 0.000 0.818 171 L CB 0.268 42.244 42.059 -0.137 0.000 1.102 171 L HN 0.342 nan 8.230 nan 0.000 0.473 172 A N 2.833 125.563 122.820 -0.151 0.000 2.131 172 A HA -0.124 4.203 4.320 0.012 0.000 0.220 172 A C 0.802 178.302 177.584 -0.141 0.000 1.158 172 A CA 0.968 52.909 52.037 -0.159 0.000 0.665 172 A CB -0.404 18.491 19.000 -0.176 0.000 0.795 172 A HN 0.895 nan 8.150 nan 0.000 0.460 173 R N -1.749 118.655 120.500 -0.160 0.000 1.113 173 R HA -0.188 4.160 4.340 0.012 0.000 0.421 173 R C -1.366 174.866 176.300 -0.114 0.000 1.359 173 R CA 0.780 56.813 56.100 -0.111 0.000 1.299 173 R CB -1.873 28.410 30.300 -0.028 0.000 3.643 173 R HN 0.507 nan 8.270 nan 0.000 0.496 174 H N 1.536 120.574 119.070 -0.053 0.000 3.001 174 H HA 0.117 4.680 4.556 0.012 0.000 0.334 174 H C 0.881 176.187 175.328 -0.037 0.000 1.034 174 H CA 1.297 57.316 56.048 -0.049 0.000 1.420 174 H CB 0.656 30.384 29.762 -0.057 0.000 1.405 174 H HN 0.764 nan 8.280 nan 0.000 0.593 175 T N -0.489 114.101 114.554 0.059 0.000 2.732 175 T HA 0.003 4.360 4.350 0.012 0.000 0.287 175 T C 1.096 175.825 174.700 0.048 0.000 0.993 175 T CA -0.755 61.364 62.100 0.032 0.000 0.966 175 T CB 0.764 69.637 68.868 0.008 0.000 1.047 175 T HN 0.490 nan 8.240 nan 0.000 0.527 176 D N -0.059 120.360 120.400 0.031 0.000 2.144 176 D HA -0.083 4.564 4.640 0.012 0.000 0.199 176 D C 1.692 178.015 176.300 0.039 0.000 0.984 176 D CA 1.441 55.460 54.000 0.033 0.000 0.834 176 D CB -0.457 40.347 40.800 0.007 0.000 0.955 176 D HN 0.813 nan 8.370 nan 0.000 0.465 177 D N 0.555 120.972 120.400 0.028 0.000 2.144 177 D HA -0.128 4.520 4.640 0.012 0.000 0.200 177 D C 1.647 177.963 176.300 0.026 0.000 0.978 177 D CA 0.955 54.970 54.000 0.025 0.000 0.833 177 D CB 0.062 40.872 40.800 0.017 0.000 0.961 177 D HN 0.357 nan 8.370 nan 0.000 0.470 178 E N -0.669 119.551 120.200 0.034 0.000 2.489 178 E HA -0.029 4.328 4.350 0.012 0.000 0.193 178 E C 1.075 177.656 176.600 -0.030 0.000 1.057 178 E CA 0.050 56.464 56.400 0.023 0.000 0.866 178 E CB 0.054 29.807 29.700 0.088 0.000 0.916 178 E HN 0.334 nan 8.360 nan 0.000 0.500 179 M N 1.255 120.853 119.600 -0.004 0.000 2.371 179 M HA 0.145 4.632 4.480 0.012 0.000 0.246 179 M C 0.143 176.453 176.300 0.017 0.000 1.103 179 M CA 0.434 55.710 55.300 -0.040 0.000 1.010 179 M CB 0.516 33.137 32.600 0.035 0.000 1.457 179 M HN -0.122 nan 8.290 nan 0.000 0.486 180 T N 1.142 115.725 114.554 0.048 0.000 2.845 180 T HA 0.602 4.959 4.350 0.012 0.000 0.288 180 T C 0.802 175.532 174.700 0.050 0.000 0.980 180 T CA 0.437 62.593 62.100 0.094 0.000 1.071 180 T CB 1.611 70.523 68.868 0.074 0.000 0.941 180 T HN 0.620 nan 8.240 nan 0.000 0.487 181 G N 1.840 110.697 108.800 0.094 0.000 2.508 181 G HA2 -0.218 3.750 3.960 0.012 0.000 0.220 181 G HA3 -0.218 3.750 3.960 0.012 0.000 0.220 181 G C -0.832 174.177 174.900 0.182 0.000 1.287 181 G CA -0.659 44.517 45.100 0.128 0.000 0.916 181 G HN 0.740 nan 8.290 nan 0.000 0.574 182 Y N 1.813 122.177 120.300 0.107 0.000 2.636 182 Y HA 0.484 5.042 4.550 0.013 0.000 0.334 182 Y C 0.804 176.747 175.900 0.072 0.000 1.286 182 Y CA -0.039 58.217 58.100 0.260 0.000 1.688 182 Y CB -0.167 38.449 38.460 0.259 0.000 1.662 182 Y HN 1.044 nan 8.280 nan 0.000 0.465 183 V N 1.098 120.692 119.914 -0.534 0.000 2.686 183 V HA 0.714 4.842 4.120 0.012 0.000 0.306 183 V C 0.615 175.542 176.094 -1.944 0.000 1.065 183 V CA -0.421 61.289 62.300 -0.984 0.000 0.894 183 V CB 1.075 32.606 31.823 -0.486 0.000 1.004 183 V HN 0.485 nan 8.190 nan 0.000 0.424 184 A N 2.687 124.438 122.820 -1.781 0.000 2.070 184 A HA -0.075 4.252 4.320 0.012 0.000 0.220 184 A C 2.112 179.382 177.584 -0.523 0.000 1.159 184 A CA 2.294 53.638 52.037 -1.155 0.000 0.656 184 A CB -0.830 17.929 19.000 -0.403 0.000 0.800 184 A HN 1.586 nan 8.150 nan 0.000 0.453 185 T N -3.131 111.082 114.554 -0.567 0.000 2.977 185 T HA -0.107 4.250 4.350 0.012 0.000 0.271 185 T C 1.722 176.186 174.700 -0.394 0.000 1.105 185 T CA 1.477 63.278 62.100 -0.498 0.000 1.116 185 T CB -0.165 68.344 68.868 -0.598 0.000 0.878 185 T HN 0.534 nan 8.240 nan 0.000 0.509 186 R N -1.583 118.656 120.500 -0.436 0.000 2.394 186 R HA 0.169 4.517 4.340 0.012 0.000 0.220 186 R C 1.309 177.537 176.300 -0.120 0.000 0.887 186 R CA -0.184 55.741 56.100 -0.292 0.000 1.034 186 R CB 0.206 30.289 30.300 -0.361 0.000 1.179 186 R HN 0.373 nan 8.270 nan 0.000 0.561 187 W N 0.199 121.369 121.300 -0.218 0.000 2.468 187 W HA -0.079 4.588 4.660 0.012 0.000 0.262 187 W C 0.523 176.795 176.519 -0.411 0.000 1.241 187 W CA 0.556 57.676 57.345 -0.374 0.000 1.232 187 W CB -0.444 28.645 29.460 -0.617 0.000 1.124 187 W HN 0.158 nan 8.180 nan 0.000 0.597 188 Y N -0.396 120.046 120.300 0.237 0.000 2.507 188 Y HA 0.253 4.810 4.550 0.012 0.000 0.254 188 Y C 1.177 177.231 175.900 0.257 0.000 1.171 188 Y CA -0.437 57.804 58.100 0.235 0.000 1.238 188 Y CB -0.232 38.294 38.460 0.111 0.000 1.148 188 Y HN -0.419 nan 8.280 nan 0.000 0.525 189 R N 1.460 122.093 120.500 0.223 0.000 2.390 189 R HA 0.507 4.854 4.340 0.012 0.000 0.291 189 R C 0.275 176.500 176.300 -0.126 0.000 1.070 189 R CA -0.277 55.848 56.100 0.042 0.000 1.014 189 R CB 0.869 31.106 30.300 -0.106 0.000 1.007 189 R HN 0.171 nan 8.270 nan 0.000 0.466 190 A N 5.225 127.843 122.820 -0.337 0.000 2.498 190 A HA 0.162 4.489 4.320 0.012 0.000 0.239 190 A C -1.151 175.887 177.584 -0.911 0.000 1.068 190 A CA -1.034 50.407 52.037 -0.995 0.000 0.766 190 A CB 0.016 18.662 19.000 -0.591 0.000 1.003 190 A HN 0.481 nan 8.150 nan 0.000 0.497 191 P HA -0.229 nan 4.420 nan 0.000 0.216 191 P C 1.142 177.605 177.300 -1.396 0.000 1.150 191 P CA 1.679 64.093 63.100 -1.144 0.000 0.837 191 P CB 0.001 30.975 31.700 -1.210 0.000 0.786 192 E N 0.243 119.736 120.200 -1.178 0.000 2.204 192 E HA -0.163 4.194 4.350 0.012 0.000 0.195 192 E C 2.094 178.421 176.600 -0.456 0.000 0.990 192 E CA 0.947 56.887 56.400 -0.767 0.000 0.821 192 E CB -1.081 28.530 29.700 -0.148 0.000 0.750 192 E HN 0.325 nan 8.360 nan 0.000 0.477 193 I N -0.232 120.061 120.570 -0.462 0.000 3.035 193 I HA 0.002 4.180 4.170 0.012 0.000 0.271 193 I C 2.600 178.539 176.117 -0.296 0.000 1.190 193 I CA 0.167 61.250 61.300 -0.361 0.000 1.472 193 I CB 0.078 37.752 38.000 -0.542 0.000 1.116 193 I HN 0.039 nan 8.210 nan 0.000 0.443 194 M N 0.265 119.647 119.600 -0.365 0.000 2.175 194 M HA -0.106 4.381 4.480 0.012 0.000 0.264 194 M C 0.877 177.111 176.300 -0.110 0.000 1.063 194 M CA 1.902 57.062 55.300 -0.234 0.000 1.119 194 M CB 0.180 32.603 32.600 -0.295 0.000 1.377 194 M HN 0.207 nan 8.290 nan 0.000 0.415 195 L N 0.129 121.197 121.223 -0.259 0.000 3.014 195 L HA 0.286 4.633 4.340 0.012 0.000 0.263 195 L C -0.398 176.468 176.870 -0.006 0.000 1.207 195 L CA -0.343 54.434 54.840 -0.105 0.000 1.017 195 L CB -0.276 41.749 42.059 -0.057 0.000 1.360 195 L HN 0.342 nan 8.230 nan 0.000 0.560 196 N N -0.642 118.028 118.700 -0.050 0.000 2.688 196 N HA -0.247 4.500 4.740 0.012 0.000 0.258 196 N C 0.304 175.956 175.510 0.237 0.000 1.016 196 N CA 0.318 53.417 53.050 0.082 0.000 0.747 196 N CB -0.694 37.846 38.487 0.088 0.000 0.895 196 N HN 0.397 nan 8.380 nan 0.000 0.543 197 W N 0.010 121.327 121.300 0.027 0.000 2.436 197 W HA 0.148 4.815 4.660 0.012 0.000 0.284 197 W C 1.387 177.928 176.519 0.037 0.000 1.225 197 W CA 0.797 58.155 57.345 0.022 0.000 1.271 197 W CB -0.322 29.137 29.460 -0.001 0.000 1.114 197 W HN 0.469 nan 8.180 nan 0.000 0.559 198 M N -2.990 116.784 119.600 0.290 0.000 3.196 198 M HA 0.261 4.749 4.480 0.012 0.000 0.279 198 M C -1.205 175.208 176.300 0.188 0.000 1.173 198 M CA -1.005 54.418 55.300 0.206 0.000 0.820 198 M CB 1.828 34.545 32.600 0.195 0.000 1.621 198 M HN -0.210 nan 8.290 nan 0.000 0.521 199 H N 1.862 120.958 119.070 0.044 0.000 2.899 199 H HA 0.440 5.003 4.556 0.012 0.000 0.303 199 H C -1.505 173.804 175.328 -0.032 0.000 1.042 199 H CA 0.526 56.536 56.048 -0.063 0.000 1.479 199 H CB 0.207 29.908 29.762 -0.103 0.000 1.493 199 H HN 0.509 nan 8.280 nan 0.000 0.534 200 Y N 3.211 123.231 120.300 -0.467 0.000 2.354 200 Y HA 0.380 4.937 4.550 0.012 0.000 0.322 200 Y C -0.169 175.503 175.900 -0.380 0.000 1.253 200 Y CA -1.359 56.555 58.100 -0.310 0.000 1.272 200 Y CB 0.547 38.885 38.460 -0.204 0.000 1.255 200 Y HN 0.762 nan 8.280 nan 0.000 0.500 201 N N -0.087 118.626 118.700 0.022 0.000 2.906 201 N HA 0.228 4.975 4.740 0.012 0.000 0.327 201 N C 0.272 175.792 175.510 0.016 0.000 1.344 201 N CA -0.766 52.273 53.050 -0.019 0.000 0.823 201 N CB 0.443 38.918 38.487 -0.020 0.000 1.351 201 N HN 0.759 nan 8.380 nan 0.000 0.604 202 Q N -1.082 118.654 119.800 -0.106 0.000 2.197 202 Q HA -0.146 4.201 4.340 0.012 0.000 0.207 202 Q C 1.078 176.957 176.000 -0.201 0.000 0.984 202 Q CA 2.209 57.814 55.803 -0.329 0.000 0.869 202 Q CB -0.625 27.714 28.738 -0.666 0.000 0.906 202 Q HN 0.894 nan 8.270 nan 0.000 0.426 203 T N -1.633 112.893 114.554 -0.047 0.000 3.098 203 T HA -0.037 4.320 4.350 0.012 0.000 0.266 203 T C 1.896 176.668 174.700 0.121 0.000 1.145 203 T CA 0.778 62.919 62.100 0.068 0.000 1.092 203 T CB -0.578 68.344 68.868 0.090 0.000 0.908 203 T HN 0.261 nan 8.240 nan 0.000 0.526 204 V N 0.410 120.368 119.914 0.074 0.000 2.380 204 V HA -0.199 3.929 4.120 0.012 0.000 0.251 204 V C 2.120 178.302 176.094 0.148 0.000 1.063 204 V CA 2.055 64.388 62.300 0.055 0.000 1.055 204 V CB -0.863 30.905 31.823 -0.091 0.000 0.657 204 V HN 0.290 nan 8.190 nan 0.000 0.455 205 D N 0.506 121.011 120.400 0.176 0.000 2.178 205 D HA -0.053 4.594 4.640 0.012 0.000 0.202 205 D C 2.209 178.626 176.300 0.194 0.000 0.974 205 D CA 1.374 55.498 54.000 0.206 0.000 0.841 205 D CB -0.114 40.874 40.800 0.314 0.000 0.953 205 D HN 0.438 nan 8.370 nan 0.000 0.478 206 I N 0.275 120.977 120.570 0.221 0.000 2.315 206 I HA -0.199 3.978 4.170 0.012 0.000 0.248 206 I C 2.390 178.622 176.117 0.192 0.000 1.117 206 I CA 0.613 62.020 61.300 0.179 0.000 1.404 206 I CB -0.939 37.164 38.000 0.173 0.000 1.071 206 I HN 0.262 nan 8.210 nan 0.000 0.419 207 W N 2.351 123.695 121.300 0.074 0.000 2.318 207 W HA -0.261 4.406 4.660 0.011 0.000 0.313 207 W C 2.557 179.144 176.519 0.112 0.000 1.221 207 W CA 2.038 59.437 57.345 0.090 0.000 1.266 207 W CB -0.283 29.212 29.460 0.058 0.000 1.150 207 W HN 0.112 nan 8.180 nan 0.000 0.496 208 S N 0.787 116.683 115.700 0.326 0.000 2.370 208 S HA -0.209 4.268 4.470 0.012 0.000 0.226 208 S C 1.820 176.474 174.600 0.090 0.000 1.033 208 S CA 1.823 60.161 58.200 0.230 0.000 1.011 208 S CB -0.882 62.419 63.200 0.167 0.000 0.852 208 S HN 0.149 nan 8.310 nan 0.000 0.457 209 V N 1.811 121.749 119.914 0.040 0.000 2.407 209 V HA -0.155 3.972 4.120 0.012 0.000 0.248 209 V C 2.643 178.716 176.094 -0.034 0.000 1.055 209 V CA 1.880 64.175 62.300 -0.008 0.000 1.049 209 V CB -1.600 30.221 31.823 -0.004 0.000 0.662 209 V HN 0.592 nan 8.190 nan 0.000 0.455 210 G N -0.993 107.760 108.800 -0.079 0.000 2.446 210 G HA2 -0.281 3.686 3.960 0.012 0.000 0.217 210 G HA3 -0.281 3.686 3.960 0.012 0.000 0.217 210 G C 1.739 176.528 174.900 -0.184 0.000 1.168 210 G CA 1.399 46.398 45.100 -0.169 0.000 0.771 210 G HN 0.542 nan 8.290 nan 0.000 0.551 211 C N 0.213 119.422 119.300 -0.151 0.000 2.429 211 C HA 0.067 4.534 4.460 0.012 0.000 0.277 211 C C 2.849 177.890 174.990 0.086 0.000 1.262 211 C CA 0.452 59.438 59.018 -0.055 0.000 1.733 211 C CB -0.992 26.825 27.740 0.129 0.000 2.010 211 C HN 0.468 nan 8.230 nan 0.000 0.483 212 I N 0.513 121.152 120.570 0.115 0.000 2.202 212 I HA -0.268 3.909 4.170 0.012 0.000 0.242 212 I C 2.653 178.769 176.117 -0.001 0.000 1.091 212 I CA 1.737 63.069 61.300 0.053 0.000 1.368 212 I CB -0.422 37.548 38.000 -0.050 0.000 1.058 212 I HN 0.361 nan 8.210 nan 0.000 0.410 213 M N 0.687 120.263 119.600 -0.039 0.000 2.117 213 M HA -0.203 4.285 4.480 0.012 0.000 0.262 213 M C 2.378 178.605 176.300 -0.121 0.000 1.065 213 M CA 2.135 57.399 55.300 -0.060 0.000 1.114 213 M CB -0.124 32.430 32.600 -0.076 0.000 1.361 213 M HN 0.240 nan 8.290 nan 0.000 0.408 214 A N 0.112 122.823 122.820 -0.182 0.000 1.902 214 A HA -0.251 4.076 4.320 0.012 0.000 0.217 214 A C 1.972 179.526 177.584 -0.049 0.000 1.181 214 A CA 2.122 54.038 52.037 -0.201 0.000 0.623 214 A CB -0.981 17.918 19.000 -0.169 0.000 0.818 214 A HN 0.729 nan 8.150 nan 0.000 0.443 215 E N -0.103 120.083 120.200 -0.024 0.000 2.077 215 E HA -0.167 4.190 4.350 0.012 0.000 0.193 215 E C 1.911 178.521 176.600 0.016 0.000 0.989 215 E CA 1.221 57.629 56.400 0.013 0.000 0.800 215 E CB -0.233 29.515 29.700 0.081 0.000 0.746 215 E HN 0.650 nan 8.360 nan 0.000 0.452 216 L N 0.456 121.686 121.223 0.013 0.000 2.131 216 L HA -0.180 4.167 4.340 0.012 0.000 0.210 216 L C 2.520 179.406 176.870 0.027 0.000 1.092 216 L CA 0.707 55.562 54.840 0.024 0.000 0.759 216 L CB -0.389 41.692 42.059 0.038 0.000 0.903 216 L HN 0.239 nan 8.230 nan 0.000 0.435 217 L N -0.446 120.781 121.223 0.006 0.000 2.109 217 L HA -0.131 4.217 4.340 0.012 0.000 0.207 217 L C 2.602 179.497 176.870 0.042 0.000 1.086 217 L CA 1.833 56.681 54.840 0.014 0.000 0.760 217 L CB -0.529 41.497 42.059 -0.055 0.000 0.910 217 L HN 0.452 nan 8.230 nan 0.000 0.437 218 T N -5.307 109.276 114.554 0.047 0.000 2.990 218 T HA 0.252 4.609 4.350 0.012 0.000 0.250 218 T C 1.460 176.168 174.700 0.013 0.000 1.041 218 T CA 0.494 62.620 62.100 0.044 0.000 1.010 218 T CB 0.864 69.764 68.868 0.054 0.000 1.003 218 T HN 0.375 nan 8.240 nan 0.000 0.499 219 G N 1.952 110.759 108.800 0.012 0.000 2.162 219 G HA2 -0.204 3.763 3.960 0.012 0.000 0.260 219 G HA3 -0.204 3.763 3.960 0.012 0.000 0.260 219 G C 0.002 174.899 174.900 -0.005 0.000 0.976 219 G CA -0.088 45.015 45.100 0.006 0.000 0.655 219 G HN 0.666 nan 8.290 nan 0.000 0.533 220 R N 0.411 120.898 120.500 -0.022 0.000 2.621 220 R HA 0.519 4.866 4.340 0.012 0.000 0.292 220 R C 0.041 176.285 176.300 -0.094 0.000 0.969 220 R CA -0.440 55.624 56.100 -0.061 0.000 0.887 220 R CB 0.814 31.062 30.300 -0.086 0.000 1.180 220 R HN 0.155 nan 8.270 nan 0.000 0.450 221 T N 3.160 117.628 114.554 -0.142 0.000 2.905 221 T HA -0.065 4.292 4.350 0.012 0.000 0.299 221 T C 1.639 176.136 174.700 -0.338 0.000 1.024 221 T CA -0.018 61.933 62.100 -0.249 0.000 1.151 221 T CB 0.414 68.975 68.868 -0.512 0.000 0.987 221 T HN 0.366 nan 8.240 nan 0.000 0.535 222 L N 2.976 123.962 121.223 -0.395 0.000 2.023 222 L HA 0.242 4.589 4.340 0.012 0.000 0.205 222 L C 0.580 176.996 176.870 -0.757 0.000 1.073 222 L CA 1.634 56.099 54.840 -0.625 0.000 0.745 222 L CB -0.219 41.346 42.059 -0.824 0.000 0.900 222 L HN 0.710 nan 8.230 nan 0.000 0.435 223 F N 1.290 121.077 119.950 -0.271 0.000 2.449 223 F HA 0.374 4.908 4.527 0.012 0.000 0.329 223 F C -2.042 173.459 175.800 -0.497 0.000 1.245 223 F CA -1.817 56.034 58.000 -0.249 0.000 1.193 223 F CB 0.374 39.329 39.000 -0.075 0.000 1.425 223 F HN 0.041 nan 8.300 nan 0.000 0.544 224 P HA 0.137 nan 4.420 nan 0.000 0.238 224 P C 0.459 177.519 177.300 -0.399 0.000 1.794 224 P CA 0.189 62.558 63.100 -1.218 0.000 1.088 224 P CB 0.497 31.580 31.700 -1.027 0.000 1.923 225 G N 1.608 110.348 108.800 -0.101 0.000 2.442 225 G HA2 0.235 4.203 3.960 0.012 0.000 0.249 225 G HA3 0.235 4.203 3.960 0.012 0.000 0.249 225 G C 1.157 176.317 174.900 0.435 0.000 1.263 225 G CA -0.250 44.968 45.100 0.197 0.000 0.846 225 G HN 0.353 nan 8.290 nan 0.000 0.555 226 T N -1.442 113.325 114.554 0.356 0.000 3.085 226 T HA 0.155 4.512 4.350 0.012 0.000 0.263 226 T C 0.419 175.275 174.700 0.260 0.000 1.127 226 T CA 0.889 63.211 62.100 0.369 0.000 1.103 226 T CB -0.406 68.568 68.868 0.177 0.000 0.921 226 T HN 0.784 nan 8.240 nan 0.000 0.510 227 D N -2.357 118.169 120.400 0.210 0.000 2.769 227 D HA 0.160 4.808 4.640 0.012 0.000 0.309 227 D C 0.396 176.783 176.300 0.144 0.000 1.315 227 D CA -0.906 53.199 54.000 0.176 0.000 0.780 227 D CB 0.053 40.951 40.800 0.163 0.000 1.312 227 D HN -0.050 nan 8.370 nan 0.000 0.437 228 H N -0.479 118.615 119.070 0.039 0.000 2.319 228 H HA -0.111 4.452 4.556 0.012 0.000 0.297 228 H C 1.492 176.835 175.328 0.026 0.000 1.097 228 H CA 1.639 57.694 56.048 0.011 0.000 1.285 228 H CB 0.062 29.809 29.762 -0.025 0.000 1.368 228 H HN 0.328 nan 8.280 nan 0.000 0.495 229 I N 0.789 121.456 120.570 0.162 0.000 2.233 229 I HA -0.178 3.999 4.170 0.012 0.000 0.243 229 I C 2.316 178.512 176.117 0.132 0.000 1.093 229 I CA 1.014 62.393 61.300 0.132 0.000 1.380 229 I CB -1.099 36.949 38.000 0.080 0.000 1.067 229 I HN 0.169 nan 8.210 nan 0.000 0.413 230 D N 0.812 121.282 120.400 0.116 0.000 2.116 230 D HA -0.281 4.366 4.640 0.012 0.000 0.193 230 D C 2.257 178.612 176.300 0.091 0.000 0.998 230 D CA 1.662 55.723 54.000 0.103 0.000 0.836 230 D CB -0.017 40.849 40.800 0.110 0.000 0.951 230 D HN 0.338 nan 8.370 nan 0.000 0.449 231 Q N -0.838 119.014 119.800 0.087 0.000 2.050 231 Q HA -0.161 4.186 4.340 0.012 0.000 0.202 231 Q C 2.268 178.258 176.000 -0.015 0.000 0.980 231 Q CA 1.237 57.070 55.803 0.050 0.000 0.840 231 Q CB -0.269 28.496 28.738 0.044 0.000 0.898 231 Q HN 0.380 nan 8.270 nan 0.000 0.424 232 L N 1.059 122.290 121.223 0.014 0.000 2.042 232 L HA -0.198 4.149 4.340 0.012 0.000 0.210 232 L C 1.929 178.821 176.870 0.037 0.000 1.076 232 L CA 1.888 56.739 54.840 0.017 0.000 0.749 232 L CB -0.296 41.845 42.059 0.137 0.000 0.893 232 L HN 0.078 nan 8.230 nan 0.000 0.432 233 K N -0.642 119.802 120.400 0.073 0.000 2.063 233 K HA -0.165 4.162 4.320 0.012 0.000 0.208 233 K C 2.066 178.696 176.600 0.050 0.000 1.048 233 K CA 1.891 58.218 56.287 0.067 0.000 0.928 233 K CB -0.381 32.167 32.500 0.079 0.000 0.713 233 K HN 0.369 nan 8.250 nan 0.000 0.442 234 L N 0.758 122.013 121.223 0.054 0.000 2.046 234 L HA -0.207 4.140 4.340 0.012 0.000 0.208 234 L C 2.380 179.305 176.870 0.091 0.000 1.077 234 L CA 1.179 56.082 54.840 0.106 0.000 0.747 234 L CB -0.515 41.653 42.059 0.183 0.000 0.896 234 L HN 0.183 nan 8.230 nan 0.000 0.432 235 I N -0.117 120.343 120.570 -0.184 0.000 2.127 235 I HA -0.332 3.846 4.170 0.012 0.000 0.241 235 I C 2.412 178.527 176.117 -0.003 0.000 1.075 235 I CA 1.556 62.613 61.300 -0.404 0.000 1.334 235 I CB -0.279 37.425 38.000 -0.493 0.000 1.040 235 I HN 0.225 nan 8.210 nan 0.000 0.405 236 L N -0.041 121.201 121.223 0.032 0.000 2.217 236 L HA -0.146 4.201 4.340 0.012 0.000 0.211 236 L C 2.695 179.618 176.870 0.087 0.000 1.107 236 L CA 0.875 55.764 54.840 0.082 0.000 0.783 236 L CB -0.577 41.523 42.059 0.068 0.000 0.919 236 L HN 0.220 nan 8.230 nan 0.000 0.442 237 R N 0.368 120.914 120.500 0.077 0.000 2.096 237 R HA -0.198 4.150 4.340 0.012 0.000 0.235 237 R C 2.276 178.625 176.300 0.082 0.000 1.127 237 R CA 1.402 57.542 56.100 0.067 0.000 0.968 237 R CB -0.096 30.234 30.300 0.050 0.000 0.861 237 R HN 0.205 nan 8.270 nan 0.000 0.440 238 L N 0.189 121.487 121.223 0.125 0.000 2.049 238 L HA -0.068 4.279 4.340 0.012 0.000 0.203 238 L C 2.015 179.022 176.870 0.228 0.000 1.074 238 L CA 1.540 56.451 54.840 0.118 0.000 0.749 238 L CB -0.103 42.049 42.059 0.155 0.000 0.907 238 L HN 0.141 nan 8.230 nan 0.000 0.439 239 V N -2.299 117.783 119.914 0.279 0.000 3.608 239 V HA 0.545 4.672 4.120 0.012 0.000 0.269 239 V C 0.921 177.151 176.094 0.228 0.000 1.245 239 V CA 0.154 62.656 62.300 0.336 0.000 1.138 239 V CB -1.232 30.831 31.823 0.401 0.000 0.841 239 V HN 0.659 nan 8.190 nan 0.000 0.451 240 G N 1.018 109.918 108.800 0.167 0.000 2.692 240 G HA2 -0.028 3.939 3.960 0.012 0.000 0.686 240 G HA3 -0.028 3.939 3.960 0.012 0.000 0.686 240 G C -0.278 174.679 174.900 0.095 0.000 1.243 240 G CA -0.348 44.820 45.100 0.114 0.000 0.782 240 G HN 1.292 nan 8.290 nan 0.000 0.625 241 T N 0.883 115.470 114.554 0.056 0.000 2.918 241 T HA 0.599 4.956 4.350 0.012 0.000 0.302 241 T C -1.616 173.097 174.700 0.021 0.000 1.045 241 T CA -0.534 61.583 62.100 0.028 0.000 1.114 241 T CB 1.330 70.194 68.868 -0.006 0.000 0.965 241 T HN 0.659 nan 8.240 nan 0.000 0.540 242 P HA 0.291 nan 4.420 nan 0.000 0.269 242 P C 0.625 177.906 177.300 -0.033 0.000 1.209 242 P CA -0.222 62.866 63.100 -0.019 0.000 0.776 242 P CB 0.281 31.925 31.700 -0.094 0.000 0.876 243 G N 0.590 109.380 108.800 -0.017 0.000 2.563 243 G HA2 0.355 4.322 3.960 0.012 0.000 0.283 243 G HA3 0.355 4.322 3.960 0.012 0.000 0.283 243 G C 1.127 176.004 174.900 -0.038 0.000 1.309 243 G CA -0.024 45.064 45.100 -0.020 0.000 1.022 243 G HN 0.473 nan 8.290 nan 0.000 0.501 244 A N -1.130 121.671 122.820 -0.032 0.000 1.933 244 A HA -0.044 4.283 4.320 0.012 0.000 0.218 244 A C 2.052 179.615 177.584 -0.035 0.000 1.175 244 A CA 2.104 54.118 52.037 -0.037 0.000 0.628 244 A CB -0.583 18.401 19.000 -0.027 0.000 0.814 244 A HN 0.775 nan 8.150 nan 0.000 0.444 245 E N -0.695 119.492 120.200 -0.021 0.000 2.038 245 E HA -0.227 4.130 4.350 0.012 0.000 0.195 245 E C 1.909 178.497 176.600 -0.020 0.000 1.000 245 E CA 1.527 57.919 56.400 -0.013 0.000 0.803 245 E CB -0.200 29.501 29.700 0.001 0.000 0.750 245 E HN 0.455 nan 8.360 nan 0.000 0.448 246 L N 0.886 122.093 121.223 -0.026 0.000 2.093 246 L HA -0.119 4.229 4.340 0.012 0.000 0.208 246 L C 2.127 178.936 176.870 -0.101 0.000 1.085 246 L CA 1.354 56.170 54.840 -0.039 0.000 0.755 246 L CB -0.405 41.638 42.059 -0.026 0.000 0.904 246 L HN 0.216 nan 8.230 nan 0.000 0.435 247 L N -0.595 120.553 121.223 -0.124 0.000 2.042 247 L HA -0.281 4.066 4.340 0.012 0.000 0.210 247 L C 2.586 179.384 176.870 -0.120 0.000 1.076 247 L CA 1.610 56.352 54.840 -0.164 0.000 0.749 247 L CB -0.618 41.358 42.059 -0.138 0.000 0.893 247 L HN 0.255 nan 8.230 nan 0.000 0.432 248 K N 0.193 120.549 120.400 -0.074 0.000 2.113 248 K HA -0.218 4.109 4.320 0.012 0.000 0.208 248 K C 2.021 178.598 176.600 -0.039 0.000 1.047 248 K CA 1.461 57.719 56.287 -0.049 0.000 0.928 248 K CB -0.131 32.352 32.500 -0.030 0.000 0.716 248 K HN 0.322 nan 8.250 nan 0.000 0.446 249 K N 0.614 120.993 120.400 -0.036 0.000 2.365 249 K HA 0.029 4.356 4.320 0.012 0.000 0.199 249 K C 0.578 177.174 176.600 -0.006 0.000 1.045 249 K CA 0.399 56.683 56.287 -0.006 0.000 0.962 249 K CB 0.076 32.588 32.500 0.020 0.000 0.759 249 K HN 0.125 nan 8.250 nan 0.000 0.469 250 I N 2.719 123.243 120.570 -0.076 0.000 2.357 250 I HA -0.080 4.098 4.170 0.012 0.000 0.300 250 I C 1.307 177.398 176.117 -0.043 0.000 1.159 250 I CA -0.154 61.085 61.300 -0.101 0.000 1.339 250 I CB 0.500 38.289 38.000 -0.351 0.000 1.458 250 I HN 0.157 nan 8.210 nan 0.000 0.577 251 S N 2.258 117.970 115.700 0.021 0.000 2.423 251 S HA -0.109 4.368 4.470 0.012 0.000 0.231 251 S C 1.211 175.827 174.600 0.025 0.000 1.014 251 S CA 0.029 58.244 58.200 0.024 0.000 0.965 251 S CB -0.088 63.139 63.200 0.044 0.000 0.785 251 S HN 0.595 nan 8.310 nan 0.000 0.495 252 S N 1.607 117.335 115.700 0.047 0.000 2.481 252 S HA 0.094 4.571 4.470 0.012 0.000 0.282 252 S C 0.947 175.554 174.600 0.012 0.000 1.243 252 S CA -0.420 57.809 58.200 0.048 0.000 1.078 252 S CB 0.498 63.758 63.200 0.100 0.000 0.916 252 S HN 0.573 nan 8.310 nan 0.000 0.495 253 E N 3.583 123.788 120.200 0.009 0.000 2.152 253 E HA -0.081 4.276 4.350 0.012 0.000 0.192 253 E C 1.894 178.497 176.600 0.004 0.000 0.983 253 E CA 0.874 57.272 56.400 -0.004 0.000 0.818 253 E CB -0.127 29.572 29.700 -0.001 0.000 0.758 253 E HN 0.730 nan 8.360 nan 0.000 0.467 254 S N -0.156 115.557 115.700 0.023 0.000 2.368 254 S HA -0.102 4.375 4.470 0.012 0.000 0.224 254 S C 2.033 176.673 174.600 0.067 0.000 1.029 254 S CA 1.153 59.377 58.200 0.039 0.000 0.988 254 S CB -0.181 63.041 63.200 0.036 0.000 0.838 254 S HN 0.400 nan 8.310 nan 0.000 0.462 255 A N 1.922 124.784 122.820 0.070 0.000 1.877 255 A HA -0.099 4.228 4.320 0.012 0.000 0.216 255 A C 2.215 179.788 177.584 -0.019 0.000 1.186 255 A CA 1.765 53.862 52.037 0.101 0.000 0.620 255 A CB -0.822 18.272 19.000 0.157 0.000 0.822 255 A HN 0.633 nan 8.150 nan 0.000 0.443 256 R N -0.031 120.405 120.500 -0.107 0.000 2.091 256 R HA -0.179 4.168 4.340 0.012 0.000 0.238 256 R C 2.248 178.491 176.300 -0.095 0.000 1.136 256 R CA 1.727 57.726 56.100 -0.167 0.000 0.959 256 R CB -0.436 29.780 30.300 -0.140 0.000 0.856 256 R HN 0.710 nan 8.270 nan 0.000 0.437 257 N N -0.243 118.440 118.700 -0.028 0.000 2.149 257 N HA -0.252 4.495 4.740 0.012 0.000 0.188 257 N C 1.742 177.270 175.510 0.029 0.000 1.019 257 N CA 1.468 54.517 53.050 -0.001 0.000 0.857 257 N CB -0.199 38.302 38.487 0.024 0.000 0.997 257 N HN 0.331 nan 8.380 nan 0.000 0.426 258 Y N 1.562 121.842 120.300 -0.033 0.000 2.242 258 Y HA -0.057 4.500 4.550 0.012 0.000 0.291 258 Y C 2.276 178.163 175.900 -0.020 0.000 1.137 258 Y CA 0.980 59.073 58.100 -0.012 0.000 1.181 258 Y CB -0.279 38.193 38.460 0.019 0.000 0.989 258 Y HN 0.020 nan 8.280 nan 0.000 0.527 259 I N 0.664 121.090 120.570 -0.240 0.000 2.226 259 I HA -0.317 3.860 4.170 0.012 0.000 0.245 259 I C 2.057 178.008 176.117 -0.276 0.000 1.100 259 I CA 1.562 62.672 61.300 -0.316 0.000 1.374 259 I CB -1.509 36.328 38.000 -0.272 0.000 1.057 259 I HN 0.401 nan 8.210 nan 0.000 0.413 260 Q N 0.452 120.135 119.800 -0.196 0.000 2.437 260 Q HA -0.113 4.235 4.340 0.012 0.000 0.210 260 Q C 2.138 178.056 176.000 -0.136 0.000 0.972 260 Q CA 1.457 57.176 55.803 -0.141 0.000 0.903 260 Q CB -0.184 28.494 28.738 -0.099 0.000 0.967 260 Q HN 0.610 nan 8.270 nan 0.000 0.486 261 S N -0.196 115.392 115.700 -0.186 0.000 2.496 261 S HA 0.032 4.510 4.470 0.012 0.000 0.224 261 S C 0.810 175.311 174.600 -0.165 0.000 0.996 261 S CA -0.120 57.990 58.200 -0.149 0.000 0.927 261 S CB -0.088 63.043 63.200 -0.116 0.000 0.774 261 S HN 0.164 nan 8.310 nan 0.000 0.524 262 L N 2.573 123.655 121.223 -0.235 0.000 2.371 262 L HA 0.293 4.641 4.340 0.012 0.000 0.272 262 L C 0.249 177.059 176.870 -0.099 0.000 1.124 262 L CA -0.507 54.226 54.840 -0.178 0.000 0.816 262 L CB 0.616 42.544 42.059 -0.219 0.000 1.129 262 L HN 0.032 nan 8.230 nan 0.000 0.448 263 T N 2.836 117.354 114.554 -0.061 0.000 2.867 263 T HA 0.038 4.396 4.350 0.012 0.000 0.297 263 T C 0.163 174.844 174.700 -0.032 0.000 0.989 263 T CA -0.321 61.757 62.100 -0.037 0.000 1.159 263 T CB 0.151 69.007 68.868 -0.020 0.000 0.928 263 T HN 0.469 nan 8.240 nan 0.000 0.538 264 Q N 2.778 122.561 119.800 -0.028 0.000 2.395 264 Q HA 0.355 4.702 4.340 0.012 0.000 0.271 264 Q C -0.280 175.718 176.000 -0.003 0.000 1.026 264 Q CA 0.421 56.213 55.803 -0.018 0.000 0.900 264 Q CB 0.498 29.226 28.738 -0.017 0.000 1.266 264 Q HN 0.586 nan 8.270 nan 0.000 0.430 265 M N 2.663 122.268 119.600 0.009 0.000 2.378 265 M HA 0.409 4.897 4.480 0.012 0.000 0.289 265 M C -2.496 173.825 176.300 0.036 0.000 1.136 265 M CA -2.032 53.281 55.300 0.022 0.000 0.917 265 M CB 2.652 35.268 32.600 0.028 0.000 1.669 265 M HN 0.417 nan 8.290 nan 0.000 0.461 266 P HA 0.226 nan 4.420 nan 0.000 0.278 266 P C -1.334 176.014 177.300 0.080 0.000 1.258 266 P CA -0.595 62.536 63.100 0.052 0.000 0.811 266 P CB 0.777 32.503 31.700 0.043 0.000 1.063 267 K N 1.924 122.384 120.400 0.100 0.000 2.484 267 K HA 0.081 4.409 4.320 0.012 0.000 0.280 267 K C 0.250 176.945 176.600 0.160 0.000 1.013 267 K CA 0.116 56.497 56.287 0.156 0.000 1.029 267 K CB -0.021 32.569 32.500 0.150 0.000 0.902 267 K HN 0.425 nan 8.250 nan 0.000 0.481 268 M N 2.855 122.575 119.600 0.200 0.000 2.228 268 M HA 0.016 4.503 4.480 0.012 0.000 0.326 268 M C 0.648 177.109 176.300 0.268 0.000 1.122 268 M CA -0.282 55.114 55.300 0.160 0.000 1.161 268 M CB 0.506 33.142 32.600 0.060 0.000 1.437 268 M HN 0.560 nan 8.290 nan 0.000 0.465 269 N N 1.309 120.114 118.700 0.175 0.000 2.405 269 N HA 0.016 4.763 4.740 0.012 0.000 0.260 269 N C 0.066 175.736 175.510 0.267 0.000 1.152 269 N CA 0.249 53.420 53.050 0.203 0.000 0.948 269 N CB 0.322 38.871 38.487 0.103 0.000 1.111 269 N HN 0.452 nan 8.380 nan 0.000 0.485 270 F N 2.544 122.532 119.950 0.063 0.000 2.216 270 F HA -0.071 4.463 4.527 0.012 0.000 0.300 270 F C 2.291 178.181 175.800 0.151 0.000 1.085 270 F CA 0.951 59.035 58.000 0.141 0.000 1.326 270 F CB -0.740 38.389 39.000 0.215 0.000 1.027 270 F HN 0.664 nan 8.300 nan 0.000 0.497 271 A N -0.136 122.845 122.820 0.269 0.000 2.015 271 A HA -0.200 4.127 4.320 0.012 0.000 0.219 271 A C 1.917 179.550 177.584 0.082 0.000 1.163 271 A CA 1.851 53.986 52.037 0.163 0.000 0.646 271 A CB -0.984 18.083 19.000 0.111 0.000 0.806 271 A HN 0.499 nan 8.150 nan 0.000 0.448 272 N N -0.809 117.917 118.700 0.042 0.000 2.446 272 N HA 0.022 4.769 4.740 0.012 0.000 0.179 272 N C 1.266 176.704 175.510 -0.119 0.000 1.054 272 N CA 0.777 53.812 53.050 -0.024 0.000 0.905 272 N CB 0.201 38.677 38.487 -0.017 0.000 0.973 272 N HN 0.292 nan 8.380 nan 0.000 0.448 273 V N -0.097 119.686 119.914 -0.218 0.000 2.426 273 V HA -0.004 4.123 4.120 0.012 0.000 0.242 273 V C 0.233 175.949 176.094 -0.630 0.000 1.036 273 V CA 1.108 63.087 62.300 -0.535 0.000 1.044 273 V CB -0.249 31.040 31.823 -0.890 0.000 0.688 273 V HN 0.157 nan 8.190 nan 0.000 0.462 274 F N 0.845 120.737 119.950 -0.096 0.000 2.508 274 F HA 0.475 5.010 4.527 0.013 0.000 0.329 274 F C 0.369 176.145 175.800 -0.040 0.000 1.198 274 F CA -0.503 57.450 58.000 -0.077 0.000 1.268 274 F CB -0.622 38.333 39.000 -0.075 0.000 1.584 274 F HN -0.030 nan 8.300 nan 0.000 0.570 275 I N 1.631 122.226 120.570 0.041 0.000 2.752 275 I HA 0.087 4.264 4.170 0.012 0.000 0.289 275 I C 1.443 177.591 176.117 0.051 0.000 1.197 275 I CA 1.041 62.361 61.300 0.033 0.000 1.432 275 I CB 0.007 38.003 38.000 -0.007 0.000 1.359 275 I HN 0.779 nan 8.210 nan 0.000 0.571 276 G N 4.004 112.834 108.800 0.049 0.000 2.199 276 G HA2 -0.233 3.735 3.960 0.012 0.000 0.254 276 G HA3 -0.233 3.735 3.960 0.012 0.000 0.254 276 G C 0.415 175.347 174.900 0.054 0.000 0.982 276 G CA -0.029 45.098 45.100 0.045 0.000 0.632 276 G HN 1.019 nan 8.290 nan 0.000 0.529 277 A N 0.054 122.916 122.820 0.070 0.000 2.386 277 A HA 0.569 4.896 4.320 0.012 0.000 0.248 277 A C 0.724 178.333 177.584 0.041 0.000 1.082 277 A CA 0.338 52.408 52.037 0.055 0.000 0.789 277 A CB 0.237 19.267 19.000 0.050 0.000 1.025 277 A HN 0.733 nan 8.150 nan 0.000 0.490 278 N N 1.595 120.318 118.700 0.040 0.000 2.301 278 N HA -0.004 4.743 4.740 0.012 0.000 0.267 278 N C -1.745 173.768 175.510 0.006 0.000 1.304 278 N CA -1.194 51.887 53.050 0.051 0.000 0.851 278 N CB 0.716 39.285 38.487 0.137 0.000 1.070 278 N HN 0.202 nan 8.380 nan 0.000 0.483 279 P HA -0.121 nan 4.420 nan 0.000 0.218 279 P C 1.404 178.705 177.300 0.002 0.000 1.146 279 P CA 1.061 64.172 63.100 0.018 0.000 0.813 279 P CB 0.280 31.997 31.700 0.030 0.000 0.778 280 L N -1.480 119.758 121.223 0.026 0.000 2.109 280 L HA -0.081 4.266 4.340 0.012 0.000 0.207 280 L C 2.460 179.220 176.870 -0.182 0.000 1.086 280 L CA 1.250 56.133 54.840 0.072 0.000 0.760 280 L CB -1.036 41.145 42.059 0.203 0.000 0.910 280 L HN -0.047 nan 8.230 nan 0.000 0.437 281 A N -0.151 122.395 122.820 -0.457 0.000 1.902 281 A HA -0.139 4.188 4.320 0.012 0.000 0.217 281 A C 2.325 179.615 177.584 -0.491 0.000 1.181 281 A CA 1.659 53.167 52.037 -0.883 0.000 0.623 281 A CB -0.767 17.792 19.000 -0.734 0.000 0.818 281 A HN 0.170 nan 8.150 nan 0.000 0.443 282 V N 0.524 120.285 119.914 -0.255 0.000 2.295 282 V HA -0.292 3.835 4.120 0.012 0.000 0.246 282 V C 2.343 178.366 176.094 -0.118 0.000 1.049 282 V CA 2.566 64.801 62.300 -0.110 0.000 1.024 282 V CB -0.909 30.940 31.823 0.043 0.000 0.648 282 V HN 0.743 nan 8.190 nan 0.000 0.447 283 D N -0.288 120.047 120.400 -0.107 0.000 2.104 283 D HA -0.212 4.436 4.640 0.012 0.000 0.194 283 D C 1.980 178.162 176.300 -0.195 0.000 0.994 283 D CA 1.477 55.427 54.000 -0.083 0.000 0.830 283 D CB -0.142 40.696 40.800 0.063 0.000 0.959 283 D HN 0.277 nan 8.370 nan 0.000 0.452 284 L N 0.150 121.145 121.223 -0.381 0.000 2.046 284 L HA -0.049 4.298 4.340 0.012 0.000 0.208 284 L C 2.177 178.852 176.870 -0.326 0.000 1.077 284 L CA 1.400 55.903 54.840 -0.562 0.000 0.747 284 L CB -0.543 41.046 42.059 -0.783 0.000 0.896 284 L HN 0.215 nan 8.230 nan 0.000 0.432 285 L N -0.608 120.437 121.223 -0.298 0.000 2.043 285 L HA -0.279 4.069 4.340 0.012 0.000 0.212 285 L C 2.557 179.367 176.870 -0.099 0.000 1.075 285 L CA 1.752 56.484 54.840 -0.180 0.000 0.752 285 L CB -0.585 41.349 42.059 -0.208 0.000 0.891 285 L HN 0.393 nan 8.230 nan 0.000 0.432 286 E N -0.139 119.892 120.200 -0.282 0.000 2.160 286 E HA -0.243 4.115 4.350 0.012 0.000 0.195 286 E C 2.075 178.516 176.600 -0.265 0.000 0.991 286 E CA 1.128 57.185 56.400 -0.573 0.000 0.810 286 E CB 0.042 29.356 29.700 -0.642 0.000 0.742 286 E HN 0.481 nan 8.360 nan 0.000 0.466 287 K N -0.314 119.985 120.400 -0.168 0.000 2.305 287 K HA 0.067 4.395 4.320 0.012 0.000 0.199 287 K C 1.971 178.558 176.600 -0.022 0.000 1.047 287 K CA 0.590 56.830 56.287 -0.077 0.000 0.976 287 K CB 0.172 32.634 32.500 -0.063 0.000 0.765 287 K HN 0.111 nan 8.250 nan 0.000 0.474 288 M N 0.281 119.857 119.600 -0.041 0.000 2.357 288 M HA 0.022 4.510 4.480 0.012 0.000 0.266 288 M C 0.789 177.110 176.300 0.035 0.000 1.095 288 M CA 0.981 56.283 55.300 0.004 0.000 1.156 288 M CB 0.214 32.788 32.600 -0.043 0.000 1.365 288 M HN -0.011 nan 8.290 nan 0.000 0.447 289 L N 1.649 122.865 121.223 -0.011 0.000 2.796 289 L HA 0.224 4.571 4.340 0.012 0.000 0.235 289 L C -0.736 176.277 176.870 0.238 0.000 1.344 289 L CA -0.612 54.200 54.840 -0.048 0.000 1.245 289 L CB -0.326 41.694 42.059 -0.064 0.000 1.556 289 L HN -0.067 nan 8.230 nan 0.000 0.423 290 V N 0.874 120.972 119.914 0.307 0.000 2.394 290 V HA 0.075 4.202 4.120 0.012 0.000 0.282 290 V C 1.066 177.408 176.094 0.413 0.000 1.031 290 V CA -0.481 61.994 62.300 0.293 0.000 0.881 290 V CB 2.205 34.130 31.823 0.169 0.000 0.982 290 V HN 0.379 nan 8.190 nan 0.000 0.451 291 L N 3.033 124.471 121.223 0.359 0.000 2.012 291 L HA -0.028 4.320 4.340 0.012 0.000 0.210 291 L C 1.328 178.322 176.870 0.206 0.000 1.073 291 L CA 1.724 56.730 54.840 0.277 0.000 0.748 291 L CB -0.324 41.884 42.059 0.248 0.000 0.891 291 L HN 0.786 nan 8.230 nan 0.000 0.431 292 D N -1.166 119.341 120.400 0.178 0.000 2.342 292 D HA -0.018 4.629 4.640 0.012 0.000 0.260 292 D C 1.468 177.849 176.300 0.135 0.000 1.278 292 D CA 0.761 54.846 54.000 0.142 0.000 0.910 292 D CB 1.127 41.989 40.800 0.103 0.000 1.079 292 D HN 0.376 nan 8.370 nan 0.000 0.496 293 S N 2.972 118.747 115.700 0.125 0.000 2.400 293 S HA -0.214 4.263 4.470 0.012 0.000 0.232 293 S C 1.283 175.939 174.600 0.094 0.000 1.025 293 S CA 0.846 59.112 58.200 0.110 0.000 0.993 293 S CB -0.001 63.250 63.200 0.085 0.000 0.808 293 S HN 0.439 nan 8.310 nan 0.000 0.478 294 D N 1.878 122.328 120.400 0.084 0.000 2.182 294 D HA -0.039 4.608 4.640 0.012 0.000 0.201 294 D C 1.668 178.009 176.300 0.069 0.000 0.986 294 D CA 1.145 55.186 54.000 0.068 0.000 0.847 294 D CB -0.155 40.681 40.800 0.059 0.000 0.942 294 D HN 0.596 nan 8.370 nan 0.000 0.467 295 K N -0.163 120.285 120.400 0.080 0.000 2.358 295 K HA 0.148 4.475 4.320 0.012 0.000 0.197 295 K C 0.636 177.286 176.600 0.084 0.000 1.025 295 K CA -0.286 56.046 56.287 0.075 0.000 1.104 295 K CB 0.888 33.430 32.500 0.070 0.000 0.855 295 K HN -0.049 nan 8.250 nan 0.000 0.531 296 R N 1.451 122.013 120.500 0.103 0.000 2.643 296 R HA 0.149 4.497 4.340 0.012 0.000 0.270 296 R C 0.187 176.541 176.300 0.091 0.000 1.061 296 R CA -0.139 56.029 56.100 0.114 0.000 1.107 296 R CB 0.480 30.871 30.300 0.153 0.000 0.999 296 R HN 0.094 nan 8.270 nan 0.000 0.460 297 I N 2.197 122.815 120.570 0.081 0.000 2.752 297 I HA -0.082 4.096 4.170 0.012 0.000 0.287 297 I C 0.791 176.963 176.117 0.092 0.000 1.188 297 I CA 0.543 61.889 61.300 0.077 0.000 1.427 297 I CB 0.812 38.849 38.000 0.061 0.000 1.365 297 I HN 0.728 nan 8.210 nan 0.000 0.585 298 T N 3.679 118.289 114.554 0.092 0.000 2.816 298 T HA 0.414 4.771 4.350 0.012 0.000 0.282 298 T C 1.103 175.868 174.700 0.109 0.000 0.993 298 T CA -0.193 61.973 62.100 0.109 0.000 0.994 298 T CB 1.533 70.461 68.868 0.100 0.000 1.025 298 T HN 0.697 nan 8.240 nan 0.000 0.529 299 A N 1.052 123.950 122.820 0.131 0.000 1.883 299 A HA 0.136 4.464 4.320 0.012 0.000 0.217 299 A C 2.663 180.270 177.584 0.039 0.000 1.186 299 A CA 1.997 54.069 52.037 0.059 0.000 0.624 299 A CB -1.612 17.398 19.000 0.018 0.000 0.822 299 A HN 1.262 nan 8.150 nan 0.000 0.444 300 A N -0.843 122.017 122.820 0.067 0.000 1.902 300 A HA -0.218 4.109 4.320 0.012 0.000 0.217 300 A C 2.125 179.751 177.584 0.070 0.000 1.181 300 A CA 1.804 53.882 52.037 0.068 0.000 0.623 300 A CB -0.569 18.479 19.000 0.081 0.000 0.818 300 A HN 0.650 nan 8.150 nan 0.000 0.443 301 Q N -0.691 119.157 119.800 0.079 0.000 2.079 301 Q HA 0.005 4.352 4.340 0.012 0.000 0.200 301 Q C 2.377 178.444 176.000 0.113 0.000 0.974 301 Q CA 1.372 57.227 55.803 0.088 0.000 0.840 301 Q CB -0.372 28.419 28.738 0.090 0.000 0.898 301 Q HN 0.674 nan 8.270 nan 0.000 0.430 302 A N 0.666 123.557 122.820 0.119 0.000 1.930 302 A HA -0.135 4.192 4.320 0.012 0.000 0.217 302 A C 2.031 179.772 177.584 0.261 0.000 1.175 302 A CA 0.946 53.100 52.037 0.194 0.000 0.627 302 A CB -0.632 18.460 19.000 0.154 0.000 0.815 302 A HN 0.303 nan 8.150 nan 0.000 0.443 303 L N -0.824 120.436 121.223 0.062 0.000 2.127 303 L HA -0.212 4.135 4.340 0.012 0.000 0.211 303 L C 2.776 179.516 176.870 -0.216 0.000 1.089 303 L CA 1.083 55.904 54.840 -0.032 0.000 0.757 303 L CB -0.316 41.726 42.059 -0.029 0.000 0.899 303 L HN 0.438 nan 8.230 nan 0.000 0.434 304 A N -2.315 120.368 122.820 -0.228 0.000 2.238 304 A HA -0.071 4.256 4.320 0.012 0.000 0.208 304 A C 1.007 178.574 177.584 -0.028 0.000 1.177 304 A CA -0.041 51.778 52.037 -0.363 0.000 0.804 304 A CB -0.657 18.287 19.000 -0.095 0.000 0.823 304 A HN 0.343 nan 8.150 nan 0.000 0.482 305 H N -0.121 118.994 119.070 0.075 0.000 2.707 305 H HA 0.309 4.872 4.556 0.012 0.000 0.359 305 H C 1.411 176.803 175.328 0.106 0.000 1.113 305 H CA 0.420 56.535 56.048 0.110 0.000 1.422 305 H CB 1.181 31.033 29.762 0.151 0.000 1.443 305 H HN 0.146 nan 8.280 nan 0.000 0.591 306 A N 4.914 127.509 122.820 -0.375 0.000 2.076 306 A HA -0.254 4.073 4.320 0.012 0.000 0.220 306 A C 1.937 179.528 177.584 0.011 0.000 1.160 306 A CA 1.265 53.206 52.037 -0.161 0.000 0.653 306 A CB -0.881 17.978 19.000 -0.234 0.000 0.801 306 A HN 0.847 nan 8.150 nan 0.000 0.455 307 Y N -0.507 119.793 120.300 0.001 0.000 2.274 307 Y HA -0.136 4.421 4.550 0.012 0.000 0.290 307 Y C 0.949 176.661 175.900 -0.313 0.000 1.145 307 Y CA 1.242 59.222 58.100 -0.199 0.000 1.203 307 Y CB -0.301 37.924 38.460 -0.392 0.000 0.984 307 Y HN 0.326 nan 8.280 nan 0.000 0.533 308 F N -1.005 119.036 119.950 0.152 0.000 2.668 308 F HA 0.373 4.908 4.527 0.013 0.000 0.297 308 F C 1.938 177.783 175.800 0.075 0.000 1.124 308 F CA 0.114 58.179 58.000 0.109 0.000 1.353 308 F CB -0.485 38.700 39.000 0.308 0.000 0.992 308 F HN 0.044 nan 8.300 nan 0.000 0.524 309 A N 1.015 123.905 122.820 0.115 0.000 1.927 309 A HA -0.321 4.006 4.320 0.012 0.000 0.220 309 A C 2.305 179.878 177.584 -0.018 0.000 1.185 309 A CA 2.397 54.475 52.037 0.070 0.000 0.639 309 A CB -0.708 18.294 19.000 0.003 0.000 0.820 309 A HN 0.632 nan 8.150 nan 0.000 0.451 310 Q N -2.833 116.866 119.800 -0.169 0.000 2.435 310 Q HA -0.036 4.311 4.340 0.012 0.000 0.207 310 Q C 1.330 176.994 176.000 -0.561 0.000 0.956 310 Q CA 1.494 57.060 55.803 -0.394 0.000 0.917 310 Q CB -0.332 28.069 28.738 -0.562 0.000 0.997 310 Q HN 0.783 nan 8.270 nan 0.000 0.497 311 Y N -0.639 119.569 120.300 -0.153 0.000 2.535 311 Y HA 0.169 4.725 4.550 0.011 0.000 0.264 311 Y C 0.818 176.540 175.900 -0.296 0.000 1.087 311 Y CA -0.624 57.222 58.100 -0.423 0.000 1.285 311 Y CB 0.377 38.240 38.460 -0.995 0.000 1.200 311 Y HN 0.229 nan 8.280 nan 0.000 0.514 312 H N 1.954 121.054 119.070 0.049 0.000 3.046 312 H HA 0.008 4.572 4.556 0.013 0.000 0.303 312 H C -1.051 174.369 175.328 0.152 0.000 1.002 312 H CA 0.555 56.741 56.048 0.231 0.000 1.460 312 H CB 0.466 30.388 29.762 0.267 0.000 1.493 312 H HN 0.167 nan 8.280 nan 0.000 0.559 313 D N 7.115 127.452 120.400 -0.106 0.000 2.386 313 D HA 0.203 4.850 4.640 0.012 0.000 0.247 313 D C -2.036 174.165 176.300 -0.166 0.000 1.336 313 D CA -2.243 51.645 54.000 -0.187 0.000 0.976 313 D CB 1.839 42.630 40.800 -0.015 0.000 1.257 313 D HN 0.291 nan 8.370 nan 0.000 0.570 314 P HA -0.077 nan 4.420 nan 0.000 0.217 314 P C 0.504 177.813 177.300 0.014 0.000 1.148 314 P CA 0.896 63.959 63.100 -0.062 0.000 0.828 314 P CB 0.401 32.076 31.700 -0.042 0.000 0.783 315 D N -1.599 118.796 120.400 -0.008 0.000 2.355 315 D HA -0.062 4.585 4.640 0.012 0.000 0.218 315 D C 0.641 176.961 176.300 0.033 0.000 1.004 315 D CA 0.899 54.909 54.000 0.017 0.000 0.880 315 D CB -0.210 40.594 40.800 0.005 0.000 0.911 315 D HN 0.185 nan 8.370 nan 0.000 0.528 316 D N 0.290 120.717 120.400 0.045 0.000 2.623 316 D HA 0.058 4.705 4.640 0.012 0.000 0.252 316 D C -0.623 175.739 176.300 0.102 0.000 1.294 316 D CA -0.074 53.964 54.000 0.064 0.000 0.824 316 D CB 0.200 41.041 40.800 0.068 0.000 1.070 316 D HN -0.060 nan 8.370 nan 0.000 0.487 317 E N 1.521 121.789 120.200 0.114 0.000 3.037 317 E HA 0.233 4.591 4.350 0.012 0.000 0.220 317 E C -2.373 174.324 176.600 0.162 0.000 1.142 317 E CA -1.618 54.869 56.400 0.145 0.000 0.888 317 E CB 1.469 31.259 29.700 0.150 0.000 1.329 317 E HN 0.215 nan 8.360 nan 0.000 0.409 318 P HA 0.025 nan 4.420 nan 0.000 0.274 318 P C 0.154 177.622 177.300 0.280 0.000 1.237 318 P CA -0.342 62.886 63.100 0.213 0.000 0.793 318 P CB 1.039 32.865 31.700 0.209 0.000 0.977 319 V N -1.287 118.744 119.914 0.195 0.000 3.262 319 V HA 0.821 4.949 4.120 0.012 0.000 0.313 319 V C 0.162 176.298 176.094 0.070 0.000 1.070 319 V CA -1.029 61.338 62.300 0.112 0.000 1.049 319 V CB 0.436 32.288 31.823 0.049 0.000 1.157 319 V HN 0.741 nan 8.190 nan 0.000 0.454 320 A N 0.443 123.116 122.820 -0.245 0.000 2.269 320 A HA 0.611 4.938 4.320 0.012 0.000 0.319 320 A C -0.169 177.377 177.584 -0.065 0.000 1.110 320 A CA -0.654 51.140 52.037 -0.405 0.000 0.847 320 A CB 0.228 18.660 19.000 -0.946 0.000 1.161 320 A HN 0.949 nan 8.150 nan 0.000 0.497 321 D N 0.983 121.389 120.400 0.011 0.000 2.378 321 D HA 0.316 4.963 4.640 0.012 0.000 0.238 321 D C -2.303 174.145 176.300 0.246 0.000 1.180 321 D CA -0.543 53.518 54.000 0.101 0.000 0.895 321 D CB -0.036 40.796 40.800 0.054 0.000 1.192 321 D HN 0.182 nan 8.370 nan 0.000 0.438 322 P HA -0.003 nan 4.420 nan 0.000 0.265 322 P C -0.856 176.573 177.300 0.215 0.000 1.193 322 P CA 0.172 63.362 63.100 0.151 0.000 0.765 322 P CB 0.123 31.879 31.700 0.093 0.000 0.823 323 Y N 2.909 123.137 120.300 -0.120 0.000 2.356 323 Y HA 0.278 4.835 4.550 0.010 0.000 0.334 323 Y C -0.278 175.567 175.900 -0.092 0.000 0.958 323 Y CA -1.095 56.827 58.100 -0.298 0.000 1.196 323 Y CB 0.593 38.663 38.460 -0.650 0.000 1.137 323 Y HN 0.247 nan 8.280 nan 0.000 0.485 324 D N 5.619 125.811 120.400 -0.348 0.000 2.352 324 D HA 0.043 4.690 4.640 0.012 0.000 0.245 324 D C -0.111 175.946 176.300 -0.405 0.000 1.224 324 D CA 0.058 53.905 54.000 -0.254 0.000 0.879 324 D CB 0.792 41.541 40.800 -0.085 0.000 1.057 324 D HN 0.838 nan 8.370 nan 0.000 0.491 325 Q N 1.550 121.143 119.800 -0.346 0.000 2.206 325 Q HA 0.116 4.463 4.340 0.012 0.000 0.265 325 Q C 0.955 176.763 176.000 -0.321 0.000 0.866 325 Q CA -0.423 55.157 55.803 -0.372 0.000 1.073 325 Q CB 0.225 28.762 28.738 -0.335 0.000 1.165 325 Q HN 0.292 nan 8.270 nan 0.000 0.465 326 S N 0.772 116.413 115.700 -0.098 0.000 2.419 326 S HA -0.231 4.246 4.470 0.012 0.000 0.235 326 S C 1.653 176.258 174.600 0.008 0.000 1.019 326 S CA 0.965 59.140 58.200 -0.042 0.000 0.982 326 S CB -0.892 62.318 63.200 0.018 0.000 0.789 326 S HN 0.675 nan 8.310 nan 0.000 0.490 327 F N 2.096 122.119 119.950 0.122 0.000 2.307 327 F HA 0.123 4.657 4.527 0.011 0.000 0.301 327 F C 2.038 178.030 175.800 0.321 0.000 1.076 327 F CA 0.990 59.154 58.000 0.275 0.000 1.383 327 F CB -0.679 38.611 39.000 0.484 0.000 1.055 327 F HN 0.064 nan 8.300 nan 0.000 0.526 328 E N 1.101 120.898 120.200 -0.672 0.000 2.160 328 E HA -0.165 4.193 4.350 0.012 0.000 0.195 328 E C 2.065 178.621 176.600 -0.074 0.000 0.991 328 E CA 1.567 57.706 56.400 -0.434 0.000 0.810 328 E CB -0.459 28.948 29.700 -0.488 0.000 0.742 328 E HN 0.628 nan 8.360 nan 0.000 0.466 329 S N -0.026 115.652 115.700 -0.036 0.000 2.614 329 S HA 0.167 4.645 4.470 0.012 0.000 0.230 329 S C 0.700 175.348 174.600 0.080 0.000 0.952 329 S CA -0.455 57.755 58.200 0.017 0.000 0.949 329 S CB 0.281 63.469 63.200 -0.019 0.000 0.786 329 S HN -0.001 nan 8.310 nan 0.000 0.478 330 R N 1.375 121.980 120.500 0.174 0.000 2.428 330 R HA 0.330 4.677 4.340 0.012 0.000 0.294 330 R C -1.515 174.924 176.300 0.230 0.000 1.000 330 R CA -0.437 55.761 56.100 0.164 0.000 0.960 330 R CB 0.545 30.935 30.300 0.150 0.000 1.076 330 R HN 0.135 nan 8.270 nan 0.000 0.475 331 D N 5.529 125.988 120.400 0.099 0.000 2.392 331 D HA 0.315 4.962 4.640 0.012 0.000 0.228 331 D C -0.430 175.853 176.300 -0.029 0.000 1.074 331 D CA -0.112 53.953 54.000 0.108 0.000 0.838 331 D CB 1.342 42.184 40.800 0.069 0.000 1.067 331 D HN 0.351 nan 8.370 nan 0.000 0.511 332 L N 1.211 122.405 121.223 -0.048 0.000 2.327 332 L HA 0.510 4.857 4.340 0.012 0.000 0.258 332 L C 0.066 176.877 176.870 -0.097 0.000 1.024 332 L CA -1.071 53.572 54.840 -0.329 0.000 0.825 332 L CB 1.842 43.242 42.059 -1.098 0.000 1.386 332 L HN 0.037 nan 8.230 nan 0.000 0.417 333 L N 0.910 122.059 121.223 -0.124 0.000 2.456 333 L HA 0.296 4.643 4.340 0.012 0.000 0.257 333 L C 1.311 178.227 176.870 0.077 0.000 1.162 333 L CA -0.337 54.505 54.840 0.004 0.000 0.808 333 L CB 0.846 42.888 42.059 -0.029 0.000 1.136 333 L HN 0.576 nan 8.230 nan 0.000 0.466 334 I N 0.368 121.024 120.570 0.144 0.000 2.151 334 I HA -0.298 3.879 4.170 0.012 0.000 0.243 334 I C 1.688 177.864 176.117 0.098 0.000 1.080 334 I CA 1.398 62.816 61.300 0.197 0.000 1.339 334 I CB -0.190 37.895 38.000 0.142 0.000 1.039 334 I HN 0.737 nan 8.210 nan 0.000 0.409 335 D N 0.502 120.902 120.400 0.001 0.000 2.218 335 D HA -0.160 4.487 4.640 0.012 0.000 0.204 335 D C 2.104 178.354 176.300 -0.084 0.000 0.976 335 D CA 1.063 55.023 54.000 -0.067 0.000 0.853 335 D CB -0.079 40.679 40.800 -0.070 0.000 0.939 335 D HN 0.467 nan 8.370 nan 0.000 0.481 336 E N -0.967 119.168 120.200 -0.108 0.000 2.122 336 E HA -0.081 4.276 4.350 0.012 0.000 0.190 336 E C 1.996 178.462 176.600 -0.223 0.000 0.977 336 E CA 0.332 56.608 56.400 -0.208 0.000 0.820 336 E CB -0.113 29.395 29.700 -0.320 0.000 0.770 336 E HN 0.395 nan 8.360 nan 0.000 0.462 337 W N 1.795 123.043 121.300 -0.087 0.000 2.402 337 W HA -0.099 4.568 4.660 0.011 0.000 0.286 337 W C 2.429 178.936 176.519 -0.020 0.000 1.221 337 W CA 0.576 57.860 57.345 -0.100 0.000 1.257 337 W CB 0.140 29.611 29.460 0.020 0.000 1.120 337 W HN -0.014 nan 8.180 nan 0.000 0.551 338 K N 0.016 120.496 120.400 0.133 0.000 2.097 338 K HA -0.173 4.154 4.320 0.012 0.000 0.205 338 K C 2.311 178.943 176.600 0.053 0.000 1.050 338 K CA 1.574 57.756 56.287 -0.174 0.000 0.938 338 K CB -0.385 31.771 32.500 -0.573 0.000 0.718 338 K HN -0.043 nan 8.250 nan 0.000 0.442 339 S N 0.530 116.239 115.700 0.017 0.000 2.383 339 S HA -0.024 4.453 4.470 0.012 0.000 0.227 339 S C 1.881 176.545 174.600 0.107 0.000 1.026 339 S CA 0.715 58.946 58.200 0.051 0.000 0.981 339 S CB -0.154 63.029 63.200 -0.027 0.000 0.818 339 S HN 0.313 nan 8.310 nan 0.000 0.472 340 L N 0.768 122.016 121.223 0.041 0.000 2.046 340 L HA -0.098 4.249 4.340 0.012 0.000 0.208 340 L C 2.731 179.774 176.870 0.288 0.000 1.077 340 L CA 1.590 56.454 54.840 0.040 0.000 0.747 340 L CB -1.033 40.831 42.059 -0.325 0.000 0.896 340 L HN 0.336 nan 8.230 nan 0.000 0.432 341 T N -1.378 113.426 114.554 0.416 0.000 2.746 341 T HA -0.261 4.096 4.350 0.012 0.000 0.267 341 T C 1.685 176.582 174.700 0.330 0.000 1.039 341 T CA 1.448 63.878 62.100 0.550 0.000 1.142 341 T CB -0.395 68.926 68.868 0.755 0.000 0.866 341 T HN 0.296 nan 8.240 nan 0.000 0.444 342 Y N 2.328 122.666 120.300 0.064 0.000 2.181 342 Y HA -0.169 4.389 4.550 0.013 0.000 0.288 342 Y C 2.033 177.824 175.900 -0.182 0.000 1.146 342 Y CA 1.362 59.225 58.100 -0.395 0.000 1.164 342 Y CB -0.442 37.717 38.460 -0.502 0.000 0.982 342 Y HN 0.131 nan 8.280 nan 0.000 0.515 343 D N 0.037 120.423 120.400 -0.024 0.000 2.149 343 D HA -0.168 4.479 4.640 0.012 0.000 0.198 343 D C 1.975 178.240 176.300 -0.058 0.000 0.990 343 D CA 1.468 55.431 54.000 -0.062 0.000 0.839 343 D CB -0.137 40.692 40.800 0.049 0.000 0.948 343 D HN 0.471 nan 8.370 nan 0.000 0.460 344 E N 0.311 120.531 120.200 0.032 0.000 2.152 344 E HA -0.065 4.292 4.350 0.012 0.000 0.192 344 E C 2.422 179.035 176.600 0.021 0.000 0.983 344 E CA 0.182 56.616 56.400 0.057 0.000 0.818 344 E CB -0.072 29.684 29.700 0.094 0.000 0.758 344 E HN 0.182 nan 8.360 nan 0.000 0.467 345 V N 2.422 122.295 119.914 -0.069 0.000 2.270 345 V HA -0.231 3.896 4.120 0.012 0.000 0.245 345 V C 2.559 178.601 176.094 -0.086 0.000 1.043 345 V CA 1.847 64.094 62.300 -0.089 0.000 1.014 345 V CB -0.695 31.024 31.823 -0.174 0.000 0.645 345 V HN 0.324 nan 8.190 nan 0.000 0.447 346 I N 0.310 120.716 120.570 -0.272 0.000 2.493 346 I HA -0.100 4.077 4.170 0.012 0.000 0.254 346 I C 2.280 178.362 176.117 -0.059 0.000 1.160 346 I CA 1.815 62.985 61.300 -0.217 0.000 1.445 346 I CB -0.609 37.141 38.000 -0.418 0.000 1.086 346 I HN 0.377 nan 8.210 nan 0.000 0.433 347 S N 0.492 116.177 115.700 -0.025 0.000 2.562 347 S HA 0.048 4.525 4.470 0.012 0.000 0.221 347 S C 0.720 175.362 174.600 0.070 0.000 0.975 347 S CA -0.513 57.698 58.200 0.018 0.000 0.918 347 S CB -0.910 62.300 63.200 0.017 0.000 0.772 347 S HN 0.449 nan 8.310 nan 0.000 0.531 348 F N 3.170 123.109 119.950 -0.019 0.000 2.608 348 F HA 0.353 4.888 4.527 0.014 0.000 0.380 348 F C -0.338 175.470 175.800 0.012 0.000 1.083 348 F CA -0.362 57.641 58.000 0.006 0.000 1.266 348 F CB 0.536 39.549 39.000 0.022 0.000 1.076 348 F HN -0.080 nan 8.300 nan 0.000 0.574 349 V N 8.769 128.196 119.914 -0.811 0.000 2.357 349 V HA 0.316 4.443 4.120 0.012 0.000 0.284 349 V C -1.882 173.567 176.094 -1.075 0.000 1.018 349 V CA -1.704 60.185 62.300 -0.685 0.000 0.841 349 V CB 1.161 32.785 31.823 -0.331 0.000 0.991 349 V HN 0.682 nan 8.190 nan 0.000 0.437 350 P HA 0.218 nan 4.420 nan 0.000 0.269 350 P C -2.449 174.735 177.300 -0.194 0.000 1.209 350 P CA -0.955 61.934 63.100 -0.353 0.000 0.776 350 P CB -0.158 31.523 31.700 -0.032 0.000 0.876 351 P HA 0.185 nan 4.420 nan 0.000 0.268 351 P C -2.163 175.126 177.300 -0.018 0.000 1.208 351 P CA -0.711 62.376 63.100 -0.022 0.000 0.777 351 P CB -1.081 30.645 31.700 0.044 0.000 0.875 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 352 P CB 0.000 31.693 31.700 -0.012 0.000 0.726