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 1q9w_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQFPSS LAVSAGEKVT MScKSSQSLK SYLAWYQQKP GQFPKLLIYW DATA SEQUENCE AATRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.037 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 I N 0.428 121.027 120.570 0.047 0.000 2.752 2 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 2 I C -0.064 176.076 176.117 0.039 0.000 1.197 2 I CA -0.318 61.012 61.300 0.050 0.000 1.432 2 I CB 0.360 38.399 38.000 0.066 0.000 1.359 2 I HN 0.176 nan 8.210 nan 0.000 0.571 3 V N 7.665 127.605 119.914 0.043 0.000 2.394 3 V HA 0.348 4.468 4.120 -0.000 0.000 0.282 3 V C 0.317 176.442 176.094 0.053 0.000 1.031 3 V CA -0.594 61.734 62.300 0.047 0.000 0.881 3 V CB 1.438 33.290 31.823 0.049 0.000 0.982 3 V HN 0.561 nan 8.190 nan 0.000 0.451 4 M N 4.544 124.178 119.600 0.056 0.000 2.268 4 M HA 0.542 5.022 4.480 -0.000 0.000 0.344 4 M C -0.095 176.261 176.300 0.093 0.000 1.106 4 M CA -0.196 55.141 55.300 0.062 0.000 1.010 4 M CB 1.517 34.137 32.600 0.034 0.000 1.649 4 M HN 0.739 nan 8.290 nan 0.000 0.443 5 S N 3.117 118.881 115.700 0.107 0.000 2.536 5 S HA 0.772 5.242 4.470 -0.000 0.000 0.287 5 S C -0.928 173.774 174.600 0.170 0.000 1.101 5 S CA -0.923 57.358 58.200 0.134 0.000 0.950 5 S CB 2.577 65.850 63.200 0.122 0.000 1.056 5 S HN 0.686 nan 8.310 nan 0.000 0.481 6 Q N 0.844 120.763 119.800 0.198 0.000 2.399 6 Q HA 0.752 5.092 4.340 -0.000 0.000 0.276 6 Q C -1.823 174.360 176.000 0.305 0.000 1.098 6 Q CA -0.797 55.153 55.803 0.246 0.000 0.827 6 Q CB 2.463 31.334 28.738 0.221 0.000 1.386 6 Q HN 0.727 nan 8.270 nan 0.000 0.443 7 F N 2.017 122.048 119.950 0.134 0.000 2.635 7 F HA 0.462 4.989 4.527 -0.000 0.000 0.314 7 F C -2.713 173.145 175.800 0.095 0.000 1.119 7 F CA -1.743 56.316 58.000 0.098 0.000 1.000 7 F CB 1.839 40.888 39.000 0.082 0.000 1.278 7 F HN 0.344 nan 8.300 nan 0.000 0.446 8 P HA 0.258 nan 4.420 nan 0.000 0.279 8 P C -0.242 176.827 177.300 -0.384 0.000 1.276 8 P CA -0.250 62.199 63.100 -1.085 0.000 0.801 8 P CB 1.446 32.589 31.700 -0.928 0.000 1.127 9 S N -0.997 114.523 115.700 -0.300 0.000 2.423 9 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 9 S C 1.071 175.618 174.600 -0.088 0.000 1.014 9 S CA 1.064 59.197 58.200 -0.112 0.000 0.965 9 S CB -0.426 62.735 63.200 -0.064 0.000 0.785 9 S HN 0.802 nan 8.310 nan 0.000 0.495 10 S N 0.065 115.693 115.700 -0.121 0.000 2.587 10 S HA 0.705 5.175 4.470 -0.000 0.000 0.269 10 S C -1.798 172.756 174.600 -0.077 0.000 1.154 10 S CA -1.222 56.939 58.200 -0.065 0.000 0.824 10 S CB 1.436 64.615 63.200 -0.036 0.000 1.118 10 S HN 0.229 nan 8.310 nan 0.000 0.462 11 L N -1.432 119.771 121.223 -0.033 0.000 2.582 11 L HA 1.059 5.399 4.340 -0.000 0.000 0.257 11 L C -0.670 176.203 176.870 0.005 0.000 0.974 11 L CA -1.090 53.731 54.840 -0.031 0.000 0.851 11 L CB 1.190 43.218 42.059 -0.051 0.000 1.424 11 L HN 1.252 nan 8.230 nan 0.000 0.412 12 A N 1.340 124.168 122.820 0.013 0.000 2.371 12 A HA 1.013 5.333 4.320 -0.000 0.000 0.311 12 A C -0.567 177.030 177.584 0.022 0.000 1.068 12 A CA -0.179 51.882 52.037 0.039 0.000 0.744 12 A CB 1.804 20.848 19.000 0.074 0.000 1.239 12 A HN 1.969 nan 8.150 nan 0.000 0.435 13 V N -0.780 119.143 119.914 0.015 0.000 3.188 13 V HA 0.837 4.957 4.120 -0.000 0.000 0.305 13 V C -0.143 175.942 176.094 -0.015 0.000 1.232 13 V CA -0.662 61.634 62.300 -0.007 0.000 1.043 13 V CB 1.359 33.164 31.823 -0.030 0.000 1.068 13 V HN 0.804 nan 8.190 nan 0.000 0.439 14 S N 1.159 116.842 115.700 -0.028 0.000 2.632 14 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 14 S C 0.504 175.073 174.600 -0.051 0.000 1.260 14 S CA 0.064 58.236 58.200 -0.046 0.000 1.010 14 S CB 1.410 64.584 63.200 -0.043 0.000 0.965 14 S HN 1.666 nan 8.310 nan 0.000 0.534 15 A N 0.672 123.457 122.820 -0.059 0.000 2.531 15 A HA 0.487 4.807 4.320 -0.000 0.000 0.236 15 A C 1.486 179.037 177.584 -0.056 0.000 1.062 15 A CA 0.451 52.454 52.037 -0.057 0.000 0.760 15 A CB -1.034 17.932 19.000 -0.056 0.000 0.995 15 A HN 1.702 nan 8.150 nan 0.000 0.501 16 G N 1.251 110.012 108.800 -0.064 0.000 2.258 16 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.233 16 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.233 16 G C 0.142 175.000 174.900 -0.070 0.000 1.006 16 G CA 0.381 45.443 45.100 -0.064 0.000 0.620 16 G HN 0.874 nan 8.290 nan 0.000 0.511 17 E N 0.830 120.990 120.200 -0.068 0.000 2.374 17 E HA 0.440 4.790 4.350 -0.000 0.000 0.260 17 E C 0.268 176.812 176.600 -0.092 0.000 1.101 17 E CA -0.269 56.090 56.400 -0.069 0.000 0.907 17 E CB 0.916 30.583 29.700 -0.056 0.000 1.014 17 E HN 0.366 nan 8.360 nan 0.000 0.427 18 K N 1.256 121.602 120.400 -0.090 0.000 2.130 18 K HA 0.393 4.713 4.320 -0.000 0.000 0.268 18 K C -1.231 175.303 176.600 -0.110 0.000 0.983 18 K CA -0.451 55.768 56.287 -0.113 0.000 0.893 18 K CB 0.999 33.441 32.500 -0.097 0.000 1.066 18 K HN 0.226 nan 8.250 nan 0.000 0.450 19 V N 2.122 121.950 119.914 -0.143 0.000 2.962 19 V HA 0.449 4.569 4.120 -0.000 0.000 0.313 19 V C -0.715 175.288 176.094 -0.153 0.000 1.099 19 V CA -0.823 61.398 62.300 -0.133 0.000 0.971 19 V CB 2.361 34.097 31.823 -0.145 0.000 1.028 19 V HN 0.948 nan 8.190 nan 0.000 0.430 20 T N 4.857 119.341 114.554 -0.116 0.000 2.900 20 T HA 0.780 5.130 4.350 -0.000 0.000 0.295 20 T C -0.673 173.982 174.700 -0.075 0.000 1.044 20 T CA -0.532 61.503 62.100 -0.109 0.000 0.995 20 T CB 1.510 70.343 68.868 -0.059 0.000 1.072 20 T HN 0.780 nan 8.240 nan 0.000 0.473 21 M N 0.553 120.107 119.600 -0.076 0.000 2.484 21 M HA 0.787 5.267 4.480 -0.000 0.000 0.289 21 M C -0.671 175.719 176.300 0.149 0.000 1.206 21 M CA -0.934 54.381 55.300 0.026 0.000 0.892 21 M CB 2.314 34.912 32.600 -0.003 0.000 1.712 21 M HN 0.549 nan 8.290 nan 0.000 0.462 22 S N 1.270 117.134 115.700 0.274 0.000 2.621 22 S HA 0.853 5.323 4.470 -0.000 0.000 0.302 22 S C -0.938 173.931 174.600 0.448 0.000 1.093 22 S CA -0.636 57.779 58.200 0.358 0.000 1.017 22 S CB 2.067 65.428 63.200 0.269 0.000 1.077 22 S HN 1.098 nan 8.310 nan 0.000 0.517 23 c N 2.415 121.289 118.600 0.457 0.000 2.608 23 c HA 0.803 5.373 4.570 -0.000 0.000 0.325 23 c C -0.969 173.317 174.090 0.326 0.000 1.147 23 c CA -0.467 56.066 56.329 0.340 0.000 1.359 23 c CB 0.559 43.178 42.510 0.181 0.000 1.912 23 c HN 1.175 nan 8.230 nan 0.000 0.466 24 K N 3.800 124.338 120.400 0.230 0.000 2.371 24 K HA 0.773 5.093 4.320 -0.000 0.000 0.251 24 K C -0.404 176.295 176.600 0.165 0.000 0.934 24 K CA -0.084 56.325 56.287 0.203 0.000 0.798 24 K CB 1.844 34.419 32.500 0.125 0.000 1.204 24 K HN 0.888 nan 8.250 nan 0.000 0.427 25 S N 1.432 117.241 115.700 0.181 0.000 2.593 25 S HA 0.240 4.709 4.470 -0.000 0.000 0.297 25 S C 0.403 175.050 174.600 0.079 0.000 1.112 25 S CA -0.832 57.439 58.200 0.119 0.000 1.043 25 S CB 1.782 65.062 63.200 0.134 0.000 1.054 25 S HN 0.562 nan 8.310 nan 0.000 0.516 26 S N 0.613 116.348 115.700 0.058 0.000 2.515 26 S HA 0.048 4.518 4.470 -0.000 0.000 0.231 26 S C 0.556 175.176 174.600 0.033 0.000 0.987 26 S CA 0.526 58.752 58.200 0.043 0.000 0.936 26 S CB -0.361 62.864 63.200 0.042 0.000 0.766 26 S HN 0.805 nan 8.310 nan 0.000 0.528 27 Q N 0.379 120.196 119.800 0.029 0.000 2.377 27 Q HA 0.383 4.723 4.340 -0.000 0.000 0.279 27 Q C -0.841 175.131 176.000 -0.047 0.000 1.049 27 Q CA -0.440 55.364 55.803 0.002 0.000 0.825 27 Q CB 1.621 30.373 28.738 0.024 0.000 1.401 27 Q HN 0.084 nan 8.270 nan 0.000 0.404 28 S N 2.670 118.319 115.700 -0.085 0.000 2.558 28 S HA 0.128 4.598 4.470 -0.000 0.000 0.293 28 S C 0.299 174.659 174.600 -0.401 0.000 1.292 28 S CA 0.217 58.334 58.200 -0.140 0.000 1.063 28 S CB 0.045 63.175 63.200 -0.116 0.000 0.831 28 S HN 0.529 nan 8.310 nan 0.000 0.499 29 L N 3.763 124.830 121.223 -0.259 0.000 2.638 29 L HA 0.453 4.793 4.340 -0.000 0.000 0.205 29 L C 0.641 177.417 176.870 -0.156 0.000 1.696 29 L CA -1.182 53.412 54.840 -0.410 0.000 3.037 29 L CB -0.583 41.482 42.059 0.009 0.000 2.844 29 L HN 0.615 nan 8.230 nan 0.000 0.836 30 K N 0.786 121.102 120.400 -0.140 0.000 2.463 30 K HA -0.157 4.163 4.320 -0.000 0.000 0.248 30 K C -0.560 175.916 176.600 -0.207 0.000 1.085 30 K CA 0.365 56.468 56.287 -0.306 0.000 1.110 30 K CB -0.378 31.643 32.500 -0.798 0.000 0.702 30 K HN 0.302 nan 8.250 nan 0.000 0.420 31 S N 1.521 117.114 115.700 -0.178 0.000 2.456 31 S HA 0.245 4.715 4.470 -0.000 0.000 0.316 31 S C -0.982 173.546 174.600 -0.121 0.000 1.089 31 S CA -0.705 57.517 58.200 0.037 0.000 1.101 31 S CB 0.334 63.722 63.200 0.313 0.000 0.995 31 S HN 0.350 nan 8.310 nan 0.000 0.468 32 Y N 3.337 123.744 120.300 0.178 0.000 2.623 32 Y HA 0.419 4.969 4.550 -0.000 0.000 0.341 32 Y C -0.089 175.816 175.900 0.008 0.000 1.292 32 Y CA -0.374 57.848 58.100 0.204 0.000 1.840 32 Y CB -0.288 38.334 38.460 0.270 0.000 1.865 32 Y HN 0.457 nan 8.280 nan 0.000 0.440 33 L N 1.596 122.769 121.223 -0.083 0.000 2.408 33 L HA 0.955 5.295 4.340 -0.000 0.000 0.268 33 L C -0.886 175.865 176.870 -0.199 0.000 0.986 33 L CA -0.549 54.084 54.840 -0.344 0.000 0.820 33 L CB 1.580 43.043 42.059 -0.993 0.000 1.303 33 L HN 0.302 nan 8.230 nan 0.000 0.411 34 A N 3.176 125.855 122.820 -0.235 0.000 2.430 34 A HA 0.840 5.160 4.320 -0.000 0.000 0.300 34 A C -2.182 175.221 177.584 -0.301 0.000 1.124 34 A CA -0.488 51.458 52.037 -0.152 0.000 0.766 34 A CB 0.987 19.942 19.000 -0.074 0.000 1.328 34 A HN 0.717 nan 8.150 nan 0.000 0.424 35 W N -0.220 120.995 121.300 -0.141 0.000 2.702 35 W HA 0.669 5.329 4.660 -0.000 0.000 0.331 35 W C -1.323 175.069 176.519 -0.212 0.000 1.049 35 W CA 0.064 57.406 57.345 -0.006 0.000 1.230 35 W CB 1.619 31.117 29.460 0.063 0.000 1.408 35 W HN 0.597 nan 8.180 nan 0.000 0.492 36 Y N 1.316 121.888 120.300 0.454 0.000 2.446 36 Y HA 0.365 4.915 4.550 -0.000 0.000 0.345 36 Y C -0.062 175.993 175.900 0.258 0.000 0.984 36 Y CA -1.314 56.975 58.100 0.314 0.000 1.058 36 Y CB 2.198 40.843 38.460 0.309 0.000 1.220 36 Y HN 0.287 nan 8.280 nan 0.000 0.455 37 Q N 3.012 122.925 119.800 0.190 0.000 2.322 37 Q HA 0.340 4.680 4.340 -0.000 0.000 0.265 37 Q C -1.444 174.496 176.000 -0.100 0.000 0.985 37 Q CA -0.797 54.914 55.803 -0.153 0.000 0.849 37 Q CB 1.555 30.160 28.738 -0.222 0.000 1.274 37 Q HN 0.799 nan 8.270 nan 0.000 0.449 38 Q N 4.221 123.933 119.800 -0.148 0.000 2.401 38 Q HA 0.299 4.639 4.340 -0.000 0.000 0.260 38 Q C -1.208 174.718 176.000 -0.123 0.000 1.034 38 Q CA -0.457 55.309 55.803 -0.061 0.000 0.737 38 Q CB 1.130 29.928 28.738 0.100 0.000 1.227 38 Q HN 0.505 nan 8.270 nan 0.000 0.488 39 K N 3.825 124.139 120.400 -0.143 0.000 2.258 39 K HA 0.250 4.570 4.320 -0.000 0.000 0.264 39 K C -2.235 174.316 176.600 -0.082 0.000 1.007 39 K CA -1.549 54.667 56.287 -0.118 0.000 0.941 39 K CB 0.368 32.794 32.500 -0.123 0.000 0.966 39 K HN 0.466 nan 8.250 nan 0.000 0.480 40 P HA -0.112 nan 4.420 nan 0.000 0.261 40 P C 0.515 177.794 177.300 -0.035 0.000 1.183 40 P CA 0.782 63.864 63.100 -0.030 0.000 0.761 40 P CB 0.448 32.137 31.700 -0.018 0.000 0.785 41 G N 2.110 110.899 108.800 -0.019 0.000 2.184 41 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 41 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 41 G C 0.097 174.983 174.900 -0.025 0.000 0.975 41 G CA -0.017 45.075 45.100 -0.013 0.000 0.642 41 G HN 0.628 nan 8.290 nan 0.000 0.536 42 Q N -0.740 119.017 119.800 -0.072 0.000 2.306 42 Q HA 0.669 5.009 4.340 -0.000 0.000 0.269 42 Q C 0.316 176.253 176.000 -0.104 0.000 1.053 42 Q CA -0.970 54.736 55.803 -0.162 0.000 0.879 42 Q CB 1.090 29.625 28.738 -0.338 0.000 1.344 42 Q HN 0.456 nan 8.270 nan 0.000 0.464 43 F N -1.118 118.816 119.950 -0.028 0.000 2.380 43 F HA 0.526 5.053 4.527 -0.000 0.000 0.325 43 F C -2.240 173.546 175.800 -0.024 0.000 1.136 43 F CA -2.919 55.057 58.000 -0.039 0.000 1.171 43 F CB -0.879 38.099 39.000 -0.038 0.000 1.230 43 F HN 0.218 nan 8.300 nan 0.000 0.554 44 P HA 0.133 nan 4.420 nan 0.000 0.269 44 P C -1.216 176.201 177.300 0.195 0.000 1.209 44 P CA -0.459 62.703 63.100 0.104 0.000 0.776 44 P CB 0.630 32.344 31.700 0.023 0.000 0.876 45 K N 2.867 123.372 120.400 0.175 0.000 2.376 45 K HA 0.361 4.681 4.320 -0.000 0.000 0.257 45 K C -0.803 175.914 176.600 0.194 0.000 0.939 45 K CA -0.770 55.609 56.287 0.154 0.000 0.809 45 K CB 1.015 33.513 32.500 -0.003 0.000 1.121 45 K HN 0.412 nan 8.250 nan 0.000 0.425 46 L N 5.951 127.277 121.223 0.170 0.000 2.410 46 L HA 0.018 4.358 4.340 -0.000 0.000 0.273 46 L C -0.056 176.750 176.870 -0.107 0.000 1.144 46 L CA -0.063 54.720 54.840 -0.096 0.000 0.863 46 L CB 0.693 42.736 42.059 -0.027 0.000 1.140 46 L HN 0.854 nan 8.230 nan 0.000 0.463 47 L N 6.250 127.377 121.223 -0.159 0.000 2.433 47 L HA 0.370 4.710 4.340 -0.000 0.000 0.200 47 L C 0.305 177.153 176.870 -0.037 0.000 1.059 47 L CA 0.962 55.738 54.840 -0.107 0.000 0.835 47 L CB 0.236 42.233 42.059 -0.102 0.000 1.076 47 L HN 0.478 nan 8.230 nan 0.000 0.481 48 I N -1.557 119.017 120.570 0.006 0.000 2.722 48 I HA 0.301 4.471 4.170 -0.000 0.000 0.295 48 I C -1.301 174.856 176.117 0.067 0.000 1.161 48 I CA -0.859 60.464 61.300 0.037 0.000 1.032 48 I CB 2.387 40.487 38.000 0.166 0.000 1.244 48 I HN 0.017 nan 8.210 nan 0.000 0.421 49 Y N 1.471 121.734 120.300 -0.062 0.000 2.638 49 Y HA 0.595 5.145 4.550 -0.000 0.000 0.339 49 Y C -0.886 175.031 175.900 0.028 0.000 1.084 49 Y CA -1.725 56.303 58.100 -0.120 0.000 1.068 49 Y CB 0.578 38.848 38.460 -0.317 0.000 1.294 49 Y HN 0.579 nan 8.280 nan 0.000 0.480 50 W N 1.076 122.432 121.300 0.092 0.000 5.271 50 W HA -0.257 4.403 4.660 -0.000 0.000 0.364 50 W C 1.197 177.666 176.519 -0.083 0.000 1.342 50 W CA 2.536 59.825 57.345 -0.094 0.000 0.899 50 W CB -1.964 27.449 29.460 -0.077 0.000 2.450 50 W HN 1.633 nan 8.180 nan 0.000 1.508 51 A N -2.738 120.180 122.820 0.163 0.000 3.292 51 A HA -0.163 4.157 4.320 -0.000 0.000 0.241 51 A C 1.608 179.331 177.584 0.233 0.000 0.569 51 A CA 3.657 55.823 52.037 0.215 0.000 1.149 51 A CB -1.879 17.311 19.000 0.316 0.000 1.321 51 A HN 1.722 nan 8.150 nan 0.000 0.679 52 A N -2.098 120.801 122.820 0.131 0.000 2.653 52 A HA 0.545 4.865 4.320 -0.000 0.000 0.248 52 A C 0.560 178.129 177.584 -0.026 0.000 1.211 52 A CA 1.211 53.292 52.037 0.073 0.000 0.991 52 A CB 0.274 19.318 19.000 0.075 0.000 1.252 52 A HN 0.847 nan 8.150 nan 0.000 0.593 53 T N 1.379 115.846 114.554 -0.144 0.000 2.749 53 T HA 0.314 4.664 4.350 -0.000 0.000 0.295 53 T C 0.144 174.597 174.700 -0.412 0.000 0.936 53 T CA -0.145 61.757 62.100 -0.329 0.000 1.060 53 T CB 0.755 69.259 68.868 -0.607 0.000 0.904 53 T HN 0.418 nan 8.240 nan 0.000 0.500 54 R N 2.412 122.787 120.500 -0.209 0.000 2.389 54 R HA 0.182 4.522 4.340 -0.000 0.000 0.295 54 R C 0.326 176.570 176.300 -0.093 0.000 1.075 54 R CA -0.563 55.468 56.100 -0.114 0.000 1.005 54 R CB 0.550 30.832 30.300 -0.030 0.000 0.987 54 R HN 0.561 nan 8.270 nan 0.000 0.452 55 E N 1.897 122.090 120.200 -0.011 0.000 2.404 55 E HA 0.022 4.372 4.350 -0.000 0.000 0.261 55 E C -0.839 175.791 176.600 0.049 0.000 1.074 55 E CA 0.166 56.622 56.400 0.093 0.000 0.917 55 E CB 0.841 30.595 29.700 0.091 0.000 0.965 55 E HN 0.482 nan 8.360 nan 0.000 0.433 56 S N 2.331 118.067 115.700 0.061 0.000 2.552 56 S HA 0.369 4.839 4.470 -0.000 0.000 0.289 56 S C 1.090 175.708 174.600 0.030 0.000 1.304 56 S CA 0.466 58.690 58.200 0.040 0.000 1.063 56 S CB 0.386 63.610 63.200 0.039 0.000 0.848 56 S HN 0.907 nan 8.310 nan 0.000 0.499 57 G N 1.602 110.419 108.800 0.028 0.000 2.225 57 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 57 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 57 G C 0.140 175.057 174.900 0.027 0.000 0.988 57 G CA -0.024 45.092 45.100 0.026 0.000 0.625 57 G HN 0.738 nan 8.290 nan 0.000 0.527 58 V N 2.903 122.830 119.914 0.023 0.000 2.555 58 V HA 0.400 4.520 4.120 -0.000 0.000 0.286 58 V C -1.198 174.957 176.094 0.101 0.000 1.044 58 V CA -1.058 61.256 62.300 0.024 0.000 1.026 58 V CB 1.148 32.957 31.823 -0.024 0.000 0.981 58 V HN 0.169 nan 8.190 nan 0.000 0.480 59 P HA 0.069 nan 4.420 nan 0.000 0.267 59 P C 0.189 177.603 177.300 0.191 0.000 1.200 59 P CA -0.172 63.044 63.100 0.194 0.000 0.772 59 P CB 0.411 32.261 31.700 0.249 0.000 0.855 60 D N 2.435 122.884 120.400 0.081 0.000 2.378 60 D HA -0.159 4.481 4.640 -0.000 0.000 0.222 60 D C 1.282 177.575 176.300 -0.012 0.000 0.980 60 D CA 0.698 54.722 54.000 0.041 0.000 0.907 60 D CB -0.541 40.266 40.800 0.011 0.000 0.899 60 D HN 0.456 nan 8.370 nan 0.000 0.527 61 R N -0.348 120.110 120.500 -0.072 0.000 2.280 61 R HA 0.033 4.373 4.340 -0.000 0.000 0.207 61 R C -0.158 175.909 176.300 -0.387 0.000 1.043 61 R CA 0.236 56.190 56.100 -0.244 0.000 1.006 61 R CB -0.610 29.487 30.300 -0.338 0.000 0.885 61 R HN 0.054 nan 8.270 nan 0.000 0.467 62 F N 1.579 121.480 119.950 -0.081 0.000 2.391 62 F HA 0.330 4.857 4.527 -0.000 0.000 0.359 62 F C -0.139 175.589 175.800 -0.121 0.000 1.122 62 F CA -0.397 57.532 58.000 -0.118 0.000 1.120 62 F CB 1.955 40.907 39.000 -0.080 0.000 1.142 62 F HN -0.181 nan 8.300 nan 0.000 0.483 63 T N 2.465 116.997 114.554 -0.036 0.000 2.840 63 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 63 T C 0.151 174.792 174.700 -0.099 0.000 0.991 63 T CA -0.868 61.202 62.100 -0.049 0.000 0.964 63 T CB 1.479 70.311 68.868 -0.060 0.000 0.954 63 T HN 0.751 nan 8.240 nan 0.000 0.438 64 G N 1.789 110.564 108.800 -0.043 0.000 2.389 64 G HA2 0.647 4.607 3.960 -0.000 0.000 0.317 64 G HA3 0.647 4.607 3.960 -0.000 0.000 0.317 64 G C -0.374 174.585 174.900 0.098 0.000 1.137 64 G CA -0.514 44.588 45.100 0.004 0.000 0.870 64 G HN 0.876 nan 8.290 nan 0.000 0.496 65 S N -0.294 115.511 115.700 0.175 0.000 2.671 65 S HA 0.944 5.414 4.470 -0.000 0.000 0.277 65 S C 0.011 174.751 174.600 0.234 0.000 1.165 65 S CA 0.056 58.351 58.200 0.158 0.000 0.822 65 S CB 1.585 64.823 63.200 0.063 0.000 1.150 65 S HN 2.582 nan 8.310 nan 0.000 0.479 66 G N 0.010 108.874 108.800 0.106 0.000 2.592 66 G HA2 0.435 4.395 3.960 -0.000 0.000 0.684 66 G HA3 0.435 4.395 3.960 -0.000 0.000 0.684 66 G C -0.422 174.408 174.900 -0.117 0.000 1.291 66 G CA 0.192 45.255 45.100 -0.062 0.000 0.891 66 G HN 2.476 nan 8.290 nan 0.000 0.544 67 S N -1.669 113.732 115.700 -0.498 0.000 2.636 67 S HA 0.930 5.400 4.470 -0.000 0.000 0.266 67 S C 1.291 175.612 174.600 -0.465 0.000 1.147 67 S CA 0.687 58.714 58.200 -0.288 0.000 0.815 67 S CB 1.162 64.321 63.200 -0.068 0.000 1.119 67 S HN 3.139 nan 8.310 nan 0.000 0.470 68 G N 1.450 110.187 108.800 -0.104 0.000 2.846 68 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.317 68 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.317 68 G C 0.941 175.824 174.900 -0.028 0.000 1.210 68 G CA 1.844 46.898 45.100 -0.076 0.000 0.972 68 G HN 2.306 nan 8.290 nan 0.000 0.567 69 T N -2.503 111.954 114.554 -0.161 0.000 3.004 69 T HA 0.418 4.768 4.350 -0.000 0.000 0.266 69 T C 0.008 174.652 174.700 -0.093 0.000 0.986 69 T CA 1.014 63.111 62.100 -0.006 0.000 0.902 69 T CB 0.691 69.558 68.868 -0.002 0.000 1.118 69 T HN 0.490 nan 8.240 nan 0.000 0.522 70 D N 1.028 121.142 120.400 -0.477 0.000 2.492 70 D HA 0.552 5.192 4.640 -0.000 0.000 0.248 70 D C -1.306 174.601 176.300 -0.655 0.000 1.101 70 D CA -0.279 53.523 54.000 -0.331 0.000 0.840 70 D CB 1.645 42.340 40.800 -0.175 0.000 1.209 70 D HN 0.219 nan 8.370 nan 0.000 0.524 71 F N 0.052 120.092 119.950 0.150 0.000 2.593 71 F HA 0.530 5.057 4.527 -0.000 0.000 0.320 71 F C 0.535 176.539 175.800 0.340 0.000 1.060 71 F CA -0.580 57.566 58.000 0.244 0.000 0.940 71 F CB 2.360 41.526 39.000 0.277 0.000 1.268 71 F HN -0.070 nan 8.300 nan 0.000 0.475 72 T N 2.243 117.099 114.554 0.504 0.000 2.933 72 T HA 0.566 4.915 4.350 -0.000 0.000 0.305 72 T C -1.908 172.772 174.700 -0.034 0.000 1.092 72 T CA -0.494 61.761 62.100 0.258 0.000 1.008 72 T CB 2.020 70.945 68.868 0.095 0.000 1.102 72 T HN 0.476 nan 8.240 nan 0.000 0.469 73 L N 2.662 123.592 121.223 -0.487 0.000 2.325 73 L HA 0.735 5.075 4.340 -0.000 0.000 0.281 73 L C -0.618 175.969 176.870 -0.471 0.000 1.004 73 L CA 0.131 54.440 54.840 -0.884 0.000 0.823 73 L CB 1.635 42.616 42.059 -1.796 0.000 1.236 73 L HN 0.651 nan 8.230 nan 0.000 0.415 74 T N 6.212 120.566 114.554 -0.333 0.000 2.807 74 T HA 0.616 4.966 4.350 -0.000 0.000 0.279 74 T C -0.597 173.929 174.700 -0.290 0.000 0.993 74 T CA -0.276 61.671 62.100 -0.254 0.000 0.970 74 T CB 1.168 69.935 68.868 -0.169 0.000 0.950 74 T HN 0.292 nan 8.240 nan 0.000 0.441 75 I N 3.742 124.116 120.570 -0.326 0.000 2.382 75 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 75 I C 0.770 176.690 176.117 -0.327 0.000 1.007 75 I CA -1.135 59.902 61.300 -0.439 0.000 1.142 75 I CB 0.831 38.523 38.000 -0.513 0.000 1.289 75 I HN 0.699 nan 8.210 nan 0.000 0.453 76 S N 3.455 118.972 115.700 -0.304 0.000 2.562 76 S HA 0.418 4.888 4.470 -0.000 0.000 0.275 76 S C 0.453 174.921 174.600 -0.220 0.000 1.281 76 S CA -0.416 57.657 58.200 -0.211 0.000 1.045 76 S CB 1.327 64.429 63.200 -0.163 0.000 0.962 76 S HN 0.754 nan 8.310 nan 0.000 0.503 77 S N 1.501 117.104 115.700 -0.162 0.000 3.341 77 S HA -0.130 4.340 4.470 -0.000 0.000 0.414 77 S C 0.015 174.517 174.600 -0.163 0.000 0.869 77 S CA 0.096 58.213 58.200 -0.139 0.000 1.349 77 S CB -1.642 61.488 63.200 -0.116 0.000 0.938 77 S HN 0.995 nan 8.310 nan 0.000 0.615 78 V N 5.533 125.356 119.914 -0.151 0.000 2.673 78 V HA 0.162 4.282 4.120 -0.000 0.000 0.303 78 V C 0.826 176.867 176.094 -0.088 0.000 1.046 78 V CA 0.270 62.487 62.300 -0.137 0.000 1.126 78 V CB 1.184 32.943 31.823 -0.106 0.000 0.934 78 V HN 0.699 nan 8.190 nan 0.000 0.487 79 Q N 2.774 122.537 119.800 -0.063 0.000 2.248 79 Q HA 0.543 4.883 4.340 -0.000 0.000 0.263 79 Q C 1.135 177.128 176.000 -0.012 0.000 1.007 79 Q CA -0.097 55.686 55.803 -0.033 0.000 0.877 79 Q CB 1.678 30.407 28.738 -0.014 0.000 1.315 79 Q HN 0.738 nan 8.270 nan 0.000 0.454 80 A N 1.587 124.394 122.820 -0.021 0.000 1.978 80 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 80 A C 1.433 179.014 177.584 -0.006 0.000 1.170 80 A CA 1.963 53.984 52.037 -0.025 0.000 0.636 80 A CB -0.315 18.660 19.000 -0.042 0.000 0.810 80 A HN 0.750 nan 8.150 nan 0.000 0.448 81 E N -0.113 120.093 120.200 0.010 0.000 2.511 81 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 81 E C -0.097 176.545 176.600 0.070 0.000 1.066 81 E CA 0.825 57.239 56.400 0.024 0.000 0.871 81 E CB -0.368 29.344 29.700 0.021 0.000 0.863 81 E HN 0.495 nan 8.360 nan 0.000 0.520 82 D N 1.335 121.801 120.400 0.110 0.000 2.349 82 D HA 0.003 4.643 4.640 -0.000 0.000 0.224 82 D C 0.836 177.271 176.300 0.225 0.000 1.029 82 D CA -0.041 54.097 54.000 0.229 0.000 0.879 82 D CB -0.021 40.913 40.800 0.224 0.000 0.906 82 D HN 0.187 nan 8.370 nan 0.000 0.528 83 L N 1.277 122.565 121.223 0.110 0.000 2.628 83 L HA 0.261 4.600 4.340 -0.000 0.000 0.274 83 L C -0.187 176.707 176.870 0.041 0.000 1.209 83 L CA 0.622 55.508 54.840 0.078 0.000 0.930 83 L CB -0.981 41.086 42.059 0.014 0.000 1.183 83 L HN 0.038 nan 8.230 nan 0.000 0.492 84 A N 4.631 127.472 122.820 0.035 0.000 2.415 84 A HA 0.542 4.862 4.320 -0.000 0.000 0.294 84 A C -1.491 175.989 177.584 -0.173 0.000 1.019 84 A CA -0.395 51.558 52.037 -0.140 0.000 0.603 84 A CB 0.473 19.256 19.000 -0.361 0.000 1.382 84 A HN 0.409 nan 8.150 nan 0.000 0.483 85 V N 0.884 120.640 119.914 -0.262 0.000 2.398 85 V HA 0.507 4.627 4.120 -0.000 0.000 0.286 85 V C -1.232 174.590 176.094 -0.453 0.000 1.026 85 V CA -0.170 61.967 62.300 -0.272 0.000 0.868 85 V CB 0.932 32.584 31.823 -0.285 0.000 0.982 85 V HN 0.664 nan 8.190 nan 0.000 0.443 86 Y N 4.260 124.479 120.300 -0.134 0.000 2.328 86 Y HA 0.586 5.136 4.550 -0.000 0.000 0.337 86 Y C -0.394 175.521 175.900 0.025 0.000 1.008 86 Y CA -0.434 57.711 58.100 0.075 0.000 1.129 86 Y CB 1.207 39.776 38.460 0.182 0.000 1.185 86 Y HN 0.528 nan 8.280 nan 0.000 0.476 87 Y N 2.124 122.696 120.300 0.454 0.000 2.393 87 Y HA 0.517 5.067 4.550 -0.000 0.000 0.341 87 Y C 0.234 176.324 175.900 0.318 0.000 0.988 87 Y CA -1.259 57.062 58.100 0.368 0.000 1.078 87 Y CB 1.265 39.911 38.460 0.309 0.000 1.203 87 Y HN 0.714 nan 8.280 nan 0.000 0.453 88 c N 1.910 120.582 118.600 0.119 0.000 2.358 88 c HA 0.863 5.433 4.570 -0.000 0.000 0.354 88 c C -0.603 173.424 174.090 -0.104 0.000 1.183 88 c CA -1.097 54.963 56.329 -0.447 0.000 2.150 88 c CB 1.155 43.028 42.510 -1.062 0.000 2.361 88 c HN 0.939 nan 8.230 nan 0.000 0.535 89 K N 1.723 121.981 120.400 -0.236 0.000 2.565 89 K HA 0.374 4.694 4.320 -0.000 0.000 0.251 89 K C -1.119 175.318 176.600 -0.272 0.000 0.956 89 K CA -0.029 56.080 56.287 -0.296 0.000 0.809 89 K CB 1.761 33.976 32.500 -0.475 0.000 1.267 89 K HN 0.990 nan 8.250 nan 0.000 0.438 90 Q N 1.182 120.842 119.800 -0.233 0.000 2.259 90 Q HA 0.366 4.706 4.340 -0.000 0.000 0.246 90 Q C -0.229 175.734 176.000 -0.062 0.000 0.920 90 Q CA -0.251 55.477 55.803 -0.125 0.000 0.895 90 Q CB 1.638 30.340 28.738 -0.060 0.000 1.220 90 Q HN 0.481 nan 8.270 nan 0.000 0.439 91 S N 0.307 116.051 115.700 0.073 0.000 2.941 91 S HA 0.101 4.571 4.470 -0.000 0.000 0.251 91 S C 0.125 174.800 174.600 0.125 0.000 1.029 91 S CA -0.516 57.732 58.200 0.080 0.000 1.062 91 S CB -0.406 62.862 63.200 0.115 0.000 0.977 91 S HN 0.669 nan 8.310 nan 0.000 0.552 92 Y N 2.964 123.280 120.300 0.026 0.000 2.243 92 Y HA 0.299 4.849 4.550 -0.000 0.000 0.293 92 Y C 0.581 176.433 175.900 -0.081 0.000 1.124 92 Y CA 1.001 59.083 58.100 -0.030 0.000 1.159 92 Y CB 0.051 38.545 38.460 0.057 0.000 1.008 92 Y HN 0.544 nan 8.280 nan 0.000 0.527 93 N N 0.866 119.559 118.700 -0.012 0.000 2.581 93 N HA 0.315 5.055 4.740 -0.000 0.000 0.279 93 N C -1.237 174.248 175.510 -0.041 0.000 1.124 93 N CA -0.411 52.583 53.050 -0.094 0.000 0.833 93 N CB 0.381 38.858 38.487 -0.017 0.000 1.338 93 N HN 0.140 nan 8.380 nan 0.000 0.533 94 L N 0.876 122.058 121.223 -0.068 0.000 7.357 94 L HA -0.309 4.031 4.340 -0.000 0.000 0.053 94 L C -0.512 176.323 176.870 -0.058 0.000 1.534 94 L CA 1.399 56.206 54.840 -0.054 0.000 1.544 94 L CB -0.953 41.083 42.059 -0.039 0.000 2.835 94 L HN 0.745 nan 8.230 nan 0.000 1.139 95 R N -1.770 118.685 120.500 -0.075 0.000 2.668 95 R HA 0.789 5.129 4.340 -0.000 0.000 0.272 95 R C -1.418 174.785 176.300 -0.162 0.000 1.019 95 R CA -0.222 55.791 56.100 -0.145 0.000 0.894 95 R CB 2.215 32.391 30.300 -0.207 0.000 1.228 95 R HN 0.536 nan 8.270 nan 0.000 0.460 96 T N 1.876 116.288 114.554 -0.236 0.000 3.071 96 T HA 0.470 4.820 4.350 -0.000 0.000 0.311 96 T C -1.174 173.375 174.700 -0.252 0.000 1.042 96 T CA -0.627 61.380 62.100 -0.155 0.000 1.028 96 T CB 0.658 69.498 68.868 -0.047 0.000 1.068 96 T HN 0.190 nan 8.240 nan 0.000 0.451 97 F N 1.509 121.437 119.950 -0.037 0.000 2.379 97 F HA 0.635 5.162 4.527 -0.000 0.000 0.332 97 F C 1.393 177.216 175.800 0.039 0.000 1.096 97 F CA -0.151 57.835 58.000 -0.024 0.000 1.105 97 F CB 0.932 39.871 39.000 -0.102 0.000 1.189 97 F HN 0.722 nan 8.300 nan 0.000 0.515 98 G N 0.396 109.367 108.800 0.284 0.000 2.588 98 G HA2 0.378 4.337 3.960 -0.000 0.000 0.278 98 G HA3 0.378 4.337 3.960 -0.000 0.000 0.278 98 G C 0.974 176.070 174.900 0.327 0.000 1.307 98 G CA -0.288 44.952 45.100 0.232 0.000 1.016 98 G HN 0.894 nan 8.290 nan 0.000 0.503 99 G N -1.664 107.284 108.800 0.246 0.000 2.813 99 G HA2 0.479 4.438 3.960 -0.000 0.000 0.209 99 G HA3 0.479 4.438 3.960 -0.000 0.000 0.209 99 G C 0.948 175.979 174.900 0.218 0.000 1.150 99 G CA 0.944 46.188 45.100 0.240 0.000 0.785 99 G HN 1.957 nan 8.290 nan 0.000 0.535 100 G N -1.566 107.307 108.800 0.122 0.000 2.719 100 G HA2 0.102 4.062 3.960 -0.000 0.000 0.686 100 G HA3 0.102 4.062 3.960 -0.000 0.000 0.686 100 G C -0.568 174.277 174.900 -0.092 0.000 1.201 100 G CA -0.350 44.594 45.100 -0.260 0.000 0.768 100 G HN 0.558 nan 8.290 nan 0.000 0.629 101 T N 2.143 116.661 114.554 -0.059 0.000 2.815 101 T HA 0.489 4.839 4.350 -0.000 0.000 0.289 101 T C 0.296 175.019 174.700 0.038 0.000 1.000 101 T CA -0.564 61.551 62.100 0.025 0.000 0.958 101 T CB 1.436 70.367 68.868 0.105 0.000 0.944 101 T HN 0.693 nan 8.240 nan 0.000 0.442 102 K N 3.685 124.090 120.400 0.007 0.000 2.285 102 K HA 0.385 4.705 4.320 -0.000 0.000 0.286 102 K C -0.675 175.973 176.600 0.079 0.000 1.072 102 K CA -0.724 55.582 56.287 0.032 0.000 0.913 102 K CB 0.376 32.880 32.500 0.007 0.000 1.067 102 K HN 0.330 nan 8.250 nan 0.000 0.479 103 L N 5.753 127.069 121.223 0.155 0.000 2.257 103 L HA 0.256 4.595 4.340 -0.000 0.000 0.290 103 L C -0.618 176.320 176.870 0.113 0.000 1.044 103 L CA 0.189 55.115 54.840 0.144 0.000 0.810 103 L CB 0.830 43.032 42.059 0.239 0.000 1.193 103 L HN 0.705 nan 8.230 nan 0.000 0.425 104 E N 4.793 125.045 120.200 0.087 0.000 2.249 104 E HA 0.636 4.986 4.350 -0.000 0.000 0.263 104 E C -1.059 175.592 176.600 0.087 0.000 0.950 104 E CA -0.956 55.505 56.400 0.102 0.000 0.827 104 E CB 2.067 31.851 29.700 0.141 0.000 1.220 104 E HN 0.531 nan 8.360 nan 0.000 0.411 105 I N 0.850 121.474 120.570 0.090 0.000 2.441 105 I HA 0.316 4.486 4.170 -0.000 0.000 0.295 105 I C -0.268 175.876 176.117 0.046 0.000 0.994 105 I CA -1.034 60.288 61.300 0.037 0.000 1.144 105 I CB 1.744 39.731 38.000 -0.021 0.000 1.314 105 I HN 0.330 nan 8.210 nan 0.000 0.445 106 K N 5.662 126.051 120.400 -0.019 0.000 2.138 106 K HA 0.711 5.031 4.320 -0.000 0.000 0.263 106 K C -0.639 175.775 176.600 -0.310 0.000 0.965 106 K CA -0.782 55.456 56.287 -0.083 0.000 0.868 106 K CB 1.770 34.288 32.500 0.031 0.000 1.083 106 K HN 0.571 nan 8.250 nan 0.000 0.443 107 R N 0.008 120.101 120.500 -0.680 0.000 2.810 107 R HA 0.642 4.982 4.340 -0.000 0.000 0.266 107 R C -1.364 174.720 176.300 -0.361 0.000 1.061 107 R CA -1.017 54.796 56.100 -0.478 0.000 0.943 107 R CB 0.397 30.400 30.300 -0.494 0.000 1.237 107 R HN 0.516 nan 8.270 nan 0.000 0.459 108 A N 0.940 123.670 122.820 -0.149 0.000 2.498 108 A HA 0.227 4.547 4.320 -0.000 0.000 0.239 108 A C -0.601 177.052 177.584 0.115 0.000 1.068 108 A CA -0.120 51.915 52.037 -0.003 0.000 0.766 108 A CB -0.271 18.736 19.000 0.011 0.000 1.003 108 A HN 0.645 nan 8.150 nan 0.000 0.497 109 D N 0.506 121.041 120.400 0.225 0.000 2.449 109 D HA 0.427 5.067 4.640 -0.000 0.000 0.236 109 D C 0.127 176.596 176.300 0.281 0.000 1.149 109 D CA 1.496 55.707 54.000 0.353 0.000 0.878 109 D CB 0.900 41.866 40.800 0.276 0.000 1.198 109 D HN 0.767 nan 8.370 nan 0.000 0.446 110 A N 0.893 123.922 122.820 0.349 0.000 2.437 110 A HA 0.651 4.971 4.320 -0.000 0.000 0.293 110 A C -0.425 177.272 177.584 0.188 0.000 1.038 110 A CA -0.678 51.499 52.037 0.232 0.000 0.708 110 A CB 1.402 20.520 19.000 0.198 0.000 1.251 110 A HN 0.551 nan 8.150 nan 0.000 0.409 111 A N 3.781 126.667 122.820 0.111 0.000 2.386 111 A HA 0.739 5.059 4.320 -0.000 0.000 0.248 111 A C -2.137 175.439 177.584 -0.013 0.000 1.082 111 A CA -1.166 50.868 52.037 -0.006 0.000 0.789 111 A CB -0.287 18.735 19.000 0.038 0.000 1.025 111 A HN 0.617 nan 8.150 nan 0.000 0.490 112 P HA 0.252 nan 4.420 nan 0.000 0.276 112 P C -0.593 176.718 177.300 0.018 0.000 1.244 112 P CA -0.078 63.027 63.100 0.009 0.000 0.801 112 P CB 0.806 32.382 31.700 -0.207 0.000 1.006 113 T N 1.195 115.792 114.554 0.071 0.000 2.743 113 T HA 0.318 4.668 4.350 -0.000 0.000 0.292 113 T C 0.059 174.798 174.700 0.065 0.000 0.972 113 T CA -0.320 61.813 62.100 0.055 0.000 0.967 113 T CB 0.343 69.252 68.868 0.068 0.000 0.926 113 T HN 0.077 nan 8.240 nan 0.000 0.459 114 V N 3.480 123.411 119.914 0.029 0.000 2.481 114 V HA 0.613 4.733 4.120 -0.000 0.000 0.286 114 V C 0.146 176.266 176.094 0.043 0.000 1.042 114 V CA -0.592 61.723 62.300 0.025 0.000 0.928 114 V CB 1.781 33.576 31.823 -0.046 0.000 0.986 114 V HN 0.917 nan 8.190 nan 0.000 0.462 115 S N 4.820 120.576 115.700 0.093 0.000 2.571 115 S HA 0.618 5.087 4.470 -0.000 0.000 0.284 115 S C -0.900 173.682 174.600 -0.030 0.000 1.128 115 S CA -0.409 57.820 58.200 0.048 0.000 0.970 115 S CB 1.826 65.181 63.200 0.259 0.000 1.039 115 S HN 0.566 nan 8.310 nan 0.000 0.485 116 I N 2.904 123.336 120.570 -0.229 0.000 2.493 116 I HA 0.608 4.778 4.170 -0.000 0.000 0.298 116 I C -1.832 173.983 176.117 -0.502 0.000 0.998 116 I CA -1.115 60.101 61.300 -0.140 0.000 1.137 116 I CB 1.144 39.185 38.000 0.068 0.000 1.310 116 I HN 0.591 nan 8.210 nan 0.000 0.445 117 F N 7.760 127.698 119.950 -0.020 0.000 2.536 117 F HA 0.499 5.026 4.527 -0.000 0.000 0.322 117 F C -2.096 173.582 175.800 -0.204 0.000 1.144 117 F CA -1.868 56.051 58.000 -0.135 0.000 0.924 117 F CB 1.637 40.563 39.000 -0.123 0.000 1.181 117 F HN 0.276 nan 8.300 nan 0.000 0.438 118 P HA 0.176 nan 4.420 nan 0.000 0.274 118 P C -2.615 174.568 177.300 -0.195 0.000 1.256 118 P CA -1.388 61.466 63.100 -0.410 0.000 0.795 118 P CB -0.089 31.121 31.700 -0.817 0.000 1.038 119 P HA -0.003 nan 4.420 nan 0.000 0.269 119 P C 0.146 177.342 177.300 -0.173 0.000 1.209 119 P CA 0.311 63.238 63.100 -0.288 0.000 0.776 119 P CB 0.077 31.464 31.700 -0.522 0.000 0.876 120 S N 0.327 115.952 115.700 -0.125 0.000 2.592 120 S HA 0.091 4.561 4.470 -0.000 0.000 0.271 120 S C 1.572 176.131 174.600 -0.067 0.000 1.326 120 S CA 0.061 58.216 58.200 -0.075 0.000 1.024 120 S CB 0.334 63.497 63.200 -0.061 0.000 0.921 120 S HN 0.540 nan 8.310 nan 0.000 0.527 121 S N 1.303 116.981 115.700 -0.038 0.000 2.399 121 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 121 S C 1.333 175.917 174.600 -0.027 0.000 1.022 121 S CA 1.234 59.421 58.200 -0.022 0.000 0.983 121 S CB -0.785 62.411 63.200 -0.007 0.000 0.803 121 S HN 0.795 nan 8.310 nan 0.000 0.480 122 E N 1.494 121.676 120.200 -0.030 0.000 2.051 122 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 122 E C 2.282 178.859 176.600 -0.038 0.000 0.991 122 E CA 1.490 57.873 56.400 -0.029 0.000 0.799 122 E CB -0.403 29.280 29.700 -0.028 0.000 0.748 122 E HN 0.758 nan 8.360 nan 0.000 0.449 123 Q N 0.029 119.796 119.800 -0.055 0.000 2.124 123 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 123 Q C 1.797 177.759 176.000 -0.063 0.000 0.977 123 Q CA 0.926 56.689 55.803 -0.066 0.000 0.850 123 Q CB -0.007 28.673 28.738 -0.096 0.000 0.901 123 Q HN 0.190 nan 8.270 nan 0.000 0.429 124 L N 0.655 121.840 121.223 -0.065 0.000 2.127 124 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 124 L C 2.625 179.484 176.870 -0.018 0.000 1.089 124 L CA 2.282 57.097 54.840 -0.043 0.000 0.757 124 L CB -1.345 40.702 42.059 -0.021 0.000 0.899 124 L HN 0.465 nan 8.230 nan 0.000 0.434 125 T N -4.243 110.300 114.554 -0.017 0.000 3.051 125 T HA -0.099 4.251 4.350 -0.000 0.000 0.269 125 T C 1.751 176.444 174.700 -0.011 0.000 1.127 125 T CA 1.039 63.133 62.100 -0.009 0.000 1.107 125 T CB -0.447 68.416 68.868 -0.009 0.000 0.898 125 T HN 0.417 nan 8.240 nan 0.000 0.517 126 S N -0.174 115.515 115.700 -0.019 0.000 2.548 126 S HA 0.478 4.948 4.470 -0.000 0.000 0.215 126 S C 1.870 176.460 174.600 -0.016 0.000 0.976 126 S CA 0.332 58.520 58.200 -0.019 0.000 0.908 126 S CB -0.348 62.837 63.200 -0.026 0.000 0.781 126 S HN 1.206 nan 8.310 nan 0.000 0.519 127 G N -0.063 108.728 108.800 -0.015 0.000 2.175 127 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.244 127 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.244 127 G C 0.288 175.179 174.900 -0.016 0.000 0.982 127 G CA -0.255 44.841 45.100 -0.007 0.000 0.641 127 G HN 1.142 nan 8.290 nan 0.000 0.527 128 G N -0.945 107.832 108.800 -0.038 0.000 2.511 128 G HA2 0.905 4.865 3.960 -0.000 0.000 0.318 128 G HA3 0.905 4.865 3.960 -0.000 0.000 0.318 128 G C -0.488 174.345 174.900 -0.111 0.000 1.210 128 G CA -0.107 44.957 45.100 -0.060 0.000 0.969 128 G HN 1.673 nan 8.290 nan 0.000 0.484 129 A N 0.467 123.193 122.820 -0.157 0.000 2.530 129 A HA 0.694 5.014 4.320 -0.000 0.000 0.279 129 A C -0.378 177.022 177.584 -0.306 0.000 1.109 129 A CA -0.446 51.409 52.037 -0.304 0.000 0.763 129 A CB 1.209 19.925 19.000 -0.472 0.000 1.257 129 A HN 0.714 nan 8.150 nan 0.000 0.424 130 S N 1.060 116.592 115.700 -0.280 0.000 2.437 130 S HA 0.581 5.051 4.470 -0.000 0.000 0.305 130 S C -0.078 174.363 174.600 -0.266 0.000 1.109 130 S CA -0.472 57.577 58.200 -0.251 0.000 1.099 130 S CB 1.372 64.466 63.200 -0.176 0.000 1.004 130 S HN 0.639 nan 8.310 nan 0.000 0.475 131 V N 3.827 123.563 119.914 -0.296 0.000 2.427 131 V HA 0.572 4.692 4.120 -0.000 0.000 0.286 131 V C -0.046 175.990 176.094 -0.097 0.000 1.034 131 V CA -0.681 61.523 62.300 -0.160 0.000 0.893 131 V CB 1.520 33.254 31.823 -0.148 0.000 0.982 131 V HN 0.627 nan 8.190 nan 0.000 0.452 132 V N 5.253 125.223 119.914 0.093 0.000 2.604 132 V HA 0.642 4.762 4.120 -0.000 0.000 0.305 132 V C -0.639 175.548 176.094 0.155 0.000 1.043 132 V CA -0.161 62.176 62.300 0.063 0.000 0.888 132 V CB 1.685 33.365 31.823 -0.238 0.000 0.995 132 V HN 1.026 nan 8.190 nan 0.000 0.429 133 c N 6.886 125.560 118.600 0.125 0.000 2.408 133 c HA 0.691 5.261 4.570 -0.000 0.000 0.321 133 c C -0.726 173.295 174.090 -0.114 0.000 1.245 133 c CA -0.765 55.561 56.329 -0.005 0.000 1.523 133 c CB 0.902 43.348 42.510 -0.107 0.000 2.178 133 c HN 0.766 nan 8.230 nan 0.000 0.488 134 F N 4.293 124.345 119.950 0.171 0.000 2.436 134 F HA 0.572 5.099 4.527 -0.000 0.000 0.340 134 F C 0.090 175.927 175.800 0.061 0.000 1.113 134 F CA -1.017 57.052 58.000 0.115 0.000 1.022 134 F CB 0.975 40.072 39.000 0.160 0.000 1.128 134 F HN 0.132 nan 8.300 nan 0.000 0.466 135 L N 4.370 125.737 121.223 0.240 0.000 2.337 135 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 135 L C -0.637 176.428 176.870 0.323 0.000 1.018 135 L CA -0.211 54.715 54.840 0.142 0.000 0.876 135 L CB 0.652 42.668 42.059 -0.072 0.000 1.236 135 L HN 0.661 nan 8.230 nan 0.000 0.436 136 N N 2.887 121.745 118.700 0.262 0.000 2.417 136 N HA 0.322 5.062 4.740 -0.000 0.000 0.300 136 N C -0.359 175.282 175.510 0.218 0.000 1.102 136 N CA -0.768 52.412 53.050 0.218 0.000 0.886 136 N CB 0.945 39.495 38.487 0.106 0.000 1.203 136 N HN 0.445 nan 8.380 nan 0.000 0.496 137 N N 0.413 119.173 118.700 0.100 0.000 2.671 137 N HA -0.209 4.531 4.740 -0.000 0.000 0.261 137 N C -1.460 174.130 175.510 0.133 0.000 1.053 137 N CA 0.365 53.443 53.050 0.046 0.000 0.732 137 N CB -1.334 37.180 38.487 0.046 0.000 0.887 137 N HN 0.387 nan 8.380 nan 0.000 0.546 138 F N -1.620 118.385 119.950 0.092 0.000 2.618 138 F HA 0.870 5.397 4.527 -0.000 0.000 0.332 138 F C -0.467 175.499 175.800 0.276 0.000 1.061 138 F CA -1.458 56.576 58.000 0.057 0.000 0.974 138 F CB 1.270 40.153 39.000 -0.194 0.000 1.310 138 F HN 0.009 nan 8.300 nan 0.000 0.491 139 Y N 1.610 122.156 120.300 0.411 0.000 2.474 139 Y HA 0.474 5.024 4.550 -0.000 0.000 0.326 139 Y C -3.002 173.233 175.900 0.558 0.000 1.160 139 Y CA -2.161 56.204 58.100 0.443 0.000 1.056 139 Y CB 2.306 40.924 38.460 0.264 0.000 1.330 139 Y HN 0.536 nan 8.280 nan 0.000 0.447 140 P HA 0.107 nan 4.420 nan 0.000 0.277 140 P C -0.085 177.144 177.300 -0.118 0.000 1.276 140 P CA -0.087 62.501 63.100 -0.855 0.000 0.788 140 P CB 1.339 32.668 31.700 -0.618 0.000 1.114 141 K N -0.264 119.858 120.400 -0.464 0.000 2.097 141 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 141 K C 0.427 177.107 176.600 0.133 0.000 1.050 141 K CA 0.903 56.929 56.287 -0.434 0.000 0.938 141 K CB -0.608 31.144 32.500 -1.247 0.000 0.718 141 K HN 0.419 nan 8.250 nan 0.000 0.442 142 D N 0.932 121.313 120.400 -0.032 0.000 2.472 142 D HA 0.068 4.708 4.640 -0.000 0.000 0.248 142 D C -0.761 175.660 176.300 0.203 0.000 1.174 142 D CA 0.545 54.566 54.000 0.034 0.000 0.883 142 D CB 0.271 41.024 40.800 -0.080 0.000 1.149 142 D HN 0.225 nan 8.370 nan 0.000 0.488 143 I N 3.063 123.816 120.570 0.305 0.000 2.842 143 I HA 0.320 4.490 4.170 -0.000 0.000 0.297 143 I C -1.709 174.512 176.117 0.174 0.000 1.380 143 I CA -0.829 60.584 61.300 0.188 0.000 1.018 143 I CB 1.715 39.695 38.000 -0.035 0.000 1.311 143 I HN 0.316 nan 8.210 nan 0.000 0.439 144 N N 5.176 123.904 118.700 0.047 0.000 2.269 144 N HA 0.582 5.322 4.740 -0.000 0.000 0.304 144 N C -1.513 173.967 175.510 -0.051 0.000 1.072 144 N CA -0.415 52.656 53.050 0.035 0.000 0.802 144 N CB 2.915 41.419 38.487 0.027 0.000 1.348 144 N HN 0.196 nan 8.380 nan 0.000 0.484 145 V N 1.521 121.400 119.914 -0.058 0.000 2.540 145 V HA 0.395 4.515 4.120 -0.000 0.000 0.302 145 V C -0.030 175.991 176.094 -0.123 0.000 1.035 145 V CA -0.729 61.477 62.300 -0.157 0.000 0.873 145 V CB 2.155 33.856 31.823 -0.203 0.000 0.992 145 V HN 0.543 nan 8.190 nan 0.000 0.428 146 K N 3.781 124.064 120.400 -0.194 0.000 2.376 146 K HA 0.439 4.759 4.320 -0.000 0.000 0.257 146 K C -1.740 174.749 176.600 -0.185 0.000 0.939 146 K CA -0.545 55.682 56.287 -0.101 0.000 0.809 146 K CB 1.388 33.852 32.500 -0.060 0.000 1.121 146 K HN 0.610 nan 8.250 nan 0.000 0.425 147 W N 3.489 124.778 121.300 -0.017 0.000 2.438 147 W HA 0.393 5.053 4.660 -0.000 0.000 0.324 147 W C -0.113 176.381 176.519 -0.042 0.000 1.119 147 W CA -0.454 56.881 57.345 -0.016 0.000 1.221 147 W CB 1.400 30.863 29.460 0.004 0.000 1.253 147 W HN 0.306 nan 8.180 nan 0.000 0.555 148 K N 3.516 124.026 120.400 0.184 0.000 2.371 148 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 148 K C -1.104 175.468 176.600 -0.047 0.000 0.934 148 K CA -0.889 55.420 56.287 0.037 0.000 0.798 148 K CB 2.295 34.778 32.500 -0.029 0.000 1.204 148 K HN 0.331 nan 8.250 nan 0.000 0.427 149 I N 2.454 122.922 120.570 -0.171 0.000 2.439 149 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 149 I C -0.674 175.252 176.117 -0.318 0.000 1.021 149 I CA -0.491 60.561 61.300 -0.412 0.000 1.091 149 I CB 1.710 39.395 38.000 -0.524 0.000 1.242 149 I HN 0.679 nan 8.210 nan 0.000 0.439 150 D N 5.397 125.608 120.400 -0.315 0.000 2.708 150 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 150 D C 1.181 177.411 176.300 -0.117 0.000 1.146 150 D CA 1.687 55.583 54.000 -0.173 0.000 0.662 150 D CB -0.813 39.936 40.800 -0.085 0.000 1.059 150 D HN 1.155 nan 8.370 nan 0.000 0.428 151 G N -1.459 107.270 108.800 -0.119 0.000 2.234 151 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.260 151 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.260 151 G C 0.387 175.248 174.900 -0.064 0.000 0.987 151 G CA 0.587 45.639 45.100 -0.079 0.000 0.625 151 G HN 0.622 nan 8.290 nan 0.000 0.532 152 S N 0.584 116.239 115.700 -0.074 0.000 2.462 152 S HA 0.510 4.980 4.470 -0.000 0.000 0.294 152 S C 0.083 174.657 174.600 -0.044 0.000 1.144 152 S CA -0.433 57.734 58.200 -0.054 0.000 1.088 152 S CB 2.076 65.244 63.200 -0.053 0.000 1.009 152 S HN 0.536 nan 8.310 nan 0.000 0.484 153 E N 1.782 121.971 120.200 -0.018 0.000 2.452 153 E HA 0.026 4.376 4.350 -0.000 0.000 0.261 153 E C -0.067 176.542 176.600 0.015 0.000 0.987 153 E CA -0.095 56.311 56.400 0.010 0.000 0.926 153 E CB 0.446 30.154 29.700 0.013 0.000 0.934 153 E HN 0.396 nan 8.360 nan 0.000 0.452 154 R N 3.398 123.931 120.500 0.056 0.000 2.439 154 R HA 0.161 4.500 4.340 -0.000 0.000 0.310 154 R C -0.179 176.171 176.300 0.084 0.000 0.955 154 R CA -0.107 56.019 56.100 0.043 0.000 0.853 154 R CB 1.155 31.467 30.300 0.020 0.000 1.171 154 R HN 0.664 nan 8.270 nan 0.000 0.449 155 Q N 1.783 121.614 119.800 0.052 0.000 2.431 155 Q HA 0.163 4.503 4.340 -0.000 0.000 0.244 155 Q C -0.181 175.842 176.000 0.038 0.000 0.880 155 Q CA -0.046 55.796 55.803 0.064 0.000 0.954 155 Q CB 0.455 29.225 28.738 0.053 0.000 1.105 155 Q HN 0.566 nan 8.270 nan 0.000 0.558 156 N N 0.028 118.736 118.700 0.014 0.000 2.518 156 N HA 0.182 4.922 4.740 -0.000 0.000 0.266 156 N C 0.473 175.966 175.510 -0.029 0.000 1.196 156 N CA 1.514 54.564 53.050 -0.000 0.000 0.947 156 N CB 0.722 39.208 38.487 -0.001 0.000 1.098 156 N HN 0.320 nan 8.380 nan 0.000 0.450 157 G N 0.883 109.664 108.800 -0.031 0.000 2.136 157 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 157 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 157 G C -0.513 174.327 174.900 -0.099 0.000 0.989 157 G CA 0.295 45.357 45.100 -0.064 0.000 0.682 157 G HN 0.534 nan 8.290 nan 0.000 0.522 158 V N 1.140 121.022 119.914 -0.054 0.000 2.398 158 V HA 0.746 4.866 4.120 -0.000 0.000 0.286 158 V C 0.336 176.449 176.094 0.031 0.000 1.026 158 V CA -0.384 61.895 62.300 -0.034 0.000 0.868 158 V CB 1.490 33.355 31.823 0.070 0.000 0.982 158 V HN 0.906 nan 8.190 nan 0.000 0.443 159 L N 3.790 125.033 121.223 0.033 0.000 2.356 159 L HA 0.779 5.119 4.340 -0.000 0.000 0.277 159 L C -0.659 176.263 176.870 0.088 0.000 0.996 159 L CA -0.155 54.722 54.840 0.062 0.000 0.822 159 L CB 1.918 43.999 42.059 0.037 0.000 1.256 159 L HN 0.414 nan 8.230 nan 0.000 0.413 160 N N 2.273 121.042 118.700 0.116 0.000 2.314 160 N HA 0.630 5.370 4.740 -0.000 0.000 0.304 160 N C -1.281 174.315 175.510 0.143 0.000 1.073 160 N CA -0.510 52.584 53.050 0.073 0.000 0.822 160 N CB 2.110 40.628 38.487 0.052 0.000 1.280 160 N HN 0.738 nan 8.380 nan 0.000 0.489 161 S N 1.067 116.799 115.700 0.054 0.000 2.614 161 S HA 0.451 4.921 4.470 -0.000 0.000 0.275 161 S C -1.606 173.093 174.600 0.166 0.000 1.161 161 S CA -0.746 57.576 58.200 0.204 0.000 0.969 161 S CB 0.651 63.945 63.200 0.156 0.000 1.059 161 S HN 0.408 nan 8.310 nan 0.000 0.482 162 W N 3.685 125.067 121.300 0.136 0.000 2.496 162 W HA 0.336 4.996 4.660 -0.000 0.000 0.327 162 W C 0.856 177.456 176.519 0.135 0.000 1.086 162 W CA -0.670 56.771 57.345 0.160 0.000 1.222 162 W CB 1.851 31.400 29.460 0.148 0.000 1.304 162 W HN 0.778 nan 8.180 nan 0.000 0.547 163 T N -0.840 113.914 114.554 0.334 0.000 2.816 163 T HA 0.150 4.500 4.350 -0.000 0.000 0.282 163 T C 0.097 174.937 174.700 0.233 0.000 0.993 163 T CA -0.695 61.525 62.100 0.201 0.000 0.994 163 T CB 1.339 70.263 68.868 0.093 0.000 1.025 163 T HN 0.206 nan 8.240 nan 0.000 0.529 164 D N 0.670 121.142 120.400 0.119 0.000 2.358 164 D HA 0.117 4.757 4.640 -0.000 0.000 0.244 164 D C 0.369 176.627 176.300 -0.069 0.000 1.163 164 D CA -0.201 53.849 54.000 0.084 0.000 0.945 164 D CB 0.653 41.472 40.800 0.033 0.000 1.152 164 D HN 0.693 nan 8.370 nan 0.000 0.451 165 Q N 0.854 120.515 119.800 -0.233 0.000 2.349 165 Q HA -0.047 4.293 4.340 -0.000 0.000 0.287 165 Q C -0.608 175.214 176.000 -0.297 0.000 1.044 165 Q CA -0.020 55.427 55.803 -0.594 0.000 0.918 165 Q CB 0.571 28.959 28.738 -0.582 0.000 1.242 165 Q HN 0.299 nan 8.270 nan 0.000 0.405 166 D N 1.149 121.374 120.400 -0.290 0.000 2.424 166 D HA 0.016 4.656 4.640 -0.000 0.000 0.244 166 D C 0.173 176.396 176.300 -0.129 0.000 1.134 166 D CA 0.262 54.163 54.000 -0.165 0.000 0.881 166 D CB 0.922 41.637 40.800 -0.142 0.000 1.191 166 D HN 0.531 nan 8.370 nan 0.000 0.445 167 S N 2.014 117.661 115.700 -0.089 0.000 2.461 167 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 167 S C 1.318 175.885 174.600 -0.055 0.000 1.005 167 S CA 0.607 58.769 58.200 -0.064 0.000 0.942 167 S CB 0.064 63.234 63.200 -0.049 0.000 0.776 167 S HN 0.405 nan 8.310 nan 0.000 0.514 168 K N 1.612 121.976 120.400 -0.059 0.000 2.161 168 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 168 K C 1.322 177.888 176.600 -0.057 0.000 1.035 168 K CA 1.291 57.549 56.287 -0.049 0.000 0.970 168 K CB -0.258 32.217 32.500 -0.041 0.000 0.866 168 K HN 0.352 nan 8.250 nan 0.000 0.461 169 D N -1.053 119.308 120.400 -0.065 0.000 2.349 169 D HA 0.088 4.728 4.640 -0.000 0.000 0.214 169 D C -0.389 175.856 176.300 -0.091 0.000 1.063 169 D CA 0.119 54.080 54.000 -0.066 0.000 0.847 169 D CB 0.277 41.048 40.800 -0.048 0.000 0.933 169 D HN -0.041 nan 8.370 nan 0.000 0.513 170 S N -1.141 114.490 115.700 -0.115 0.000 3.476 170 S HA -0.210 4.260 4.470 -0.000 0.000 0.309 170 S C 0.631 175.144 174.600 -0.145 0.000 1.222 170 S CA 1.087 59.197 58.200 -0.149 0.000 0.922 170 S CB -2.822 60.285 63.200 -0.155 0.000 1.023 170 S HN 0.844 nan 8.310 nan 0.000 0.591 171 T N -1.478 112.990 114.554 -0.144 0.000 2.897 171 T HA 0.754 5.104 4.350 -0.000 0.000 0.278 171 T C -0.213 174.277 174.700 -0.350 0.000 0.981 171 T CA -0.605 61.438 62.100 -0.095 0.000 0.973 171 T CB 0.986 69.829 68.868 -0.041 0.000 1.092 171 T HN 0.172 nan 8.240 nan 0.000 0.543 172 Y N -0.901 119.199 120.300 -0.333 0.000 2.621 172 Y HA 0.699 5.249 4.550 -0.000 0.000 0.334 172 Y C 0.527 175.993 175.900 -0.724 0.000 1.074 172 Y CA -0.859 56.964 58.100 -0.461 0.000 1.149 172 Y CB 2.546 40.712 38.460 -0.489 0.000 1.302 172 Y HN 0.790 nan 8.280 nan 0.000 0.501 173 S N 2.023 117.609 115.700 -0.190 0.000 2.564 173 S HA 0.710 5.180 4.470 -0.000 0.000 0.274 173 S C -1.565 173.114 174.600 0.132 0.000 1.124 173 S CA -0.817 57.381 58.200 -0.002 0.000 0.869 173 S CB 2.002 65.214 63.200 0.020 0.000 1.105 173 S HN 0.586 nan 8.310 nan 0.000 0.472 174 M N 2.608 122.324 119.600 0.193 0.000 2.470 174 M HA 0.524 5.004 4.480 -0.000 0.000 0.285 174 M C -1.695 174.612 176.300 0.011 0.000 1.213 174 M CA -0.442 54.794 55.300 -0.108 0.000 0.901 174 M CB 2.057 34.256 32.600 -0.668 0.000 1.718 174 M HN 0.765 nan 8.290 nan 0.000 0.469 175 S N 2.019 117.720 115.700 0.002 0.000 2.482 175 S HA 0.739 5.209 4.470 -0.000 0.000 0.303 175 S C -0.874 173.732 174.600 0.010 0.000 1.091 175 S CA -0.593 57.680 58.200 0.121 0.000 1.057 175 S CB 1.838 65.189 63.200 0.252 0.000 1.031 175 S HN 0.686 nan 8.310 nan 0.000 0.485 176 S N 1.736 117.470 115.700 0.056 0.000 2.561 176 S HA 0.687 5.157 4.470 -0.000 0.000 0.303 176 S C -1.034 173.726 174.600 0.266 0.000 1.110 176 S CA -0.440 57.865 58.200 0.174 0.000 1.034 176 S CB 1.006 64.347 63.200 0.233 0.000 1.010 176 S HN 0.825 nan 8.310 nan 0.000 0.482 177 T N 5.767 120.398 114.554 0.128 0.000 2.809 177 T HA 0.400 4.750 4.350 -0.000 0.000 0.284 177 T C -1.082 173.481 174.700 -0.229 0.000 0.992 177 T CA -0.557 61.518 62.100 -0.042 0.000 0.957 177 T CB 1.135 69.970 68.868 -0.055 0.000 0.942 177 T HN 0.561 nan 8.240 nan 0.000 0.439 178 L N 4.176 125.057 121.223 -0.569 0.000 2.280 178 L HA 0.584 4.924 4.340 -0.000 0.000 0.287 178 L C -0.738 175.881 176.870 -0.418 0.000 1.023 178 L CA -0.122 54.300 54.840 -0.697 0.000 0.819 178 L CB 0.763 41.981 42.059 -1.402 0.000 1.212 178 L HN 0.594 nan 8.230 nan 0.000 0.420 179 T N 6.825 121.224 114.554 -0.259 0.000 2.779 179 T HA 0.687 5.037 4.350 -0.000 0.000 0.280 179 T C 0.074 174.697 174.700 -0.128 0.000 0.987 179 T CA -0.287 61.704 62.100 -0.181 0.000 0.966 179 T CB 1.587 70.379 68.868 -0.126 0.000 0.933 179 T HN 0.521 nan 8.240 nan 0.000 0.442 180 L N 1.692 122.852 121.223 -0.105 0.000 2.277 180 L HA 0.686 5.026 4.340 -0.000 0.000 0.254 180 L C 0.786 177.645 176.870 -0.018 0.000 1.044 180 L CA -1.368 53.454 54.840 -0.030 0.000 0.842 180 L CB 1.887 43.970 42.059 0.040 0.000 1.422 180 L HN 0.623 nan 8.230 nan 0.000 0.422 181 T N -3.402 111.168 114.554 0.026 0.000 2.882 181 T HA 0.181 4.531 4.350 -0.000 0.000 0.287 181 T C 0.775 175.513 174.700 0.065 0.000 1.014 181 T CA -0.592 61.524 62.100 0.027 0.000 1.049 181 T CB 1.539 70.428 68.868 0.035 0.000 1.001 181 T HN 0.710 nan 8.240 nan 0.000 0.525 182 K N 0.497 120.928 120.400 0.051 0.000 2.063 182 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 182 K C 1.424 178.111 176.600 0.146 0.000 1.048 182 K CA 1.961 58.306 56.287 0.097 0.000 0.928 182 K CB -0.336 32.200 32.500 0.059 0.000 0.713 182 K HN 0.634 nan 8.250 nan 0.000 0.442 183 D N 0.546 121.003 120.400 0.095 0.000 2.123 183 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 183 D C 1.886 178.250 176.300 0.106 0.000 0.992 183 D CA 1.320 55.369 54.000 0.081 0.000 0.833 183 D CB -0.142 40.689 40.800 0.051 0.000 0.954 183 D HN 0.371 nan 8.370 nan 0.000 0.455 184 E N -0.054 120.229 120.200 0.137 0.000 2.051 184 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 184 E C 2.100 178.888 176.600 0.313 0.000 0.991 184 E CA 0.815 57.334 56.400 0.197 0.000 0.799 184 E CB -0.514 29.292 29.700 0.176 0.000 0.748 184 E HN 0.333 nan 8.360 nan 0.000 0.449 185 Y N 1.574 121.967 120.300 0.155 0.000 2.165 185 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 185 Y C 1.488 177.517 175.900 0.216 0.000 1.155 185 Y CA 2.245 60.454 58.100 0.182 0.000 1.164 185 Y CB -0.089 38.376 38.460 0.009 0.000 0.978 185 Y HN 0.148 nan 8.280 nan 0.000 0.513 186 E N -0.391 119.847 120.200 0.064 0.000 2.511 186 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 186 E C 1.748 178.301 176.600 -0.078 0.000 1.066 186 E CA 0.200 56.565 56.400 -0.058 0.000 0.871 186 E CB -0.008 29.709 29.700 0.029 0.000 0.863 186 E HN 0.504 nan 8.360 nan 0.000 0.520 187 R N -0.268 120.178 120.500 -0.090 0.000 2.300 187 R HA 0.117 4.457 4.340 -0.000 0.000 0.199 187 R C 0.081 176.070 176.300 -0.520 0.000 0.920 187 R CA 0.318 56.248 56.100 -0.283 0.000 1.046 187 R CB 0.302 30.400 30.300 -0.338 0.000 0.984 187 R HN 0.176 nan 8.270 nan 0.000 0.493 188 H N -2.048 116.991 119.070 -0.051 0.000 2.797 188 H HA 0.276 4.832 4.556 -0.000 0.000 0.362 188 H C 0.198 175.448 175.328 -0.130 0.000 1.183 188 H CA -0.810 55.169 56.048 -0.114 0.000 1.197 188 H CB 1.557 31.207 29.762 -0.186 0.000 1.835 188 H HN -0.151 nan 8.280 nan 0.000 0.567 189 N N -0.071 118.590 118.700 -0.066 0.000 2.638 189 N HA -0.023 4.717 4.740 -0.000 0.000 0.220 189 N C -0.089 175.320 175.510 -0.168 0.000 1.031 189 N CA 0.390 53.392 53.050 -0.080 0.000 1.062 189 N CB 0.366 38.813 38.487 -0.067 0.000 1.406 189 N HN 0.530 nan 8.380 nan 0.000 0.495 190 S N -0.118 115.405 115.700 -0.295 0.000 2.537 190 S HA 0.347 4.817 4.470 -0.000 0.000 0.275 190 S C -1.132 173.050 174.600 -0.698 0.000 1.272 190 S CA -0.545 57.440 58.200 -0.359 0.000 1.050 190 S CB 0.695 63.764 63.200 -0.218 0.000 0.961 190 S HN 0.235 nan 8.310 nan 0.000 0.496 191 Y N 0.900 120.923 120.300 -0.462 0.000 2.350 191 Y HA 0.543 5.093 4.550 -0.000 0.000 0.338 191 Y C 0.354 176.151 175.900 -0.172 0.000 0.961 191 Y CA -0.520 57.377 58.100 -0.338 0.000 1.100 191 Y CB 2.630 40.730 38.460 -0.599 0.000 1.179 191 Y HN 0.758 nan 8.280 nan 0.000 0.454 192 T N 2.705 117.325 114.554 0.111 0.000 2.916 192 T HA 0.490 4.840 4.350 -0.000 0.000 0.298 192 T C -1.199 173.430 174.700 -0.118 0.000 1.031 192 T CA -0.734 61.374 62.100 0.013 0.000 0.993 192 T CB 0.703 69.535 68.868 -0.059 0.000 1.045 192 T HN 0.742 nan 8.240 nan 0.000 0.454 193 c N 1.841 120.213 118.600 -0.381 0.000 2.408 193 c HA 0.816 5.386 4.570 -0.000 0.000 0.321 193 c C -0.430 173.397 174.090 -0.439 0.000 1.245 193 c CA -0.884 54.961 56.329 -0.806 0.000 1.523 193 c CB 0.324 42.005 42.510 -1.381 0.000 2.178 193 c HN 0.917 nan 8.230 nan 0.000 0.488 194 E N 1.917 121.890 120.200 -0.378 0.000 2.165 194 E HA 0.605 4.955 4.350 -0.000 0.000 0.266 194 E C -0.491 175.973 176.600 -0.226 0.000 0.889 194 E CA -0.301 55.960 56.400 -0.231 0.000 0.756 194 E CB 2.097 31.703 29.700 -0.156 0.000 1.131 194 E HN 0.959 nan 8.360 nan 0.000 0.411 195 A N 2.864 125.571 122.820 -0.188 0.000 2.271 195 A HA 0.485 4.805 4.320 -0.000 0.000 0.317 195 A C -0.334 177.184 177.584 -0.110 0.000 1.245 195 A CA -0.528 51.403 52.037 -0.176 0.000 0.857 195 A CB 0.867 19.743 19.000 -0.206 0.000 1.175 195 A HN 0.480 nan 8.150 nan 0.000 0.512 196 T N 3.469 117.975 114.554 -0.080 0.000 2.772 196 T HA 0.469 4.819 4.350 -0.000 0.000 0.288 196 T C -0.569 174.138 174.700 0.012 0.000 0.994 196 T CA -0.120 61.960 62.100 -0.033 0.000 0.951 196 T CB 0.237 69.085 68.868 -0.034 0.000 0.933 196 T HN 0.728 nan 8.240 nan 0.000 0.447 197 H N 2.055 121.070 119.070 -0.092 0.000 2.821 197 H HA 0.352 4.908 4.556 -0.000 0.000 0.373 197 H C 0.998 176.306 175.328 -0.034 0.000 1.165 197 H CA -0.746 55.252 56.048 -0.083 0.000 1.154 197 H CB 1.900 31.584 29.762 -0.130 0.000 1.765 197 H HN 0.579 nan 8.280 nan 0.000 0.549 198 K N 0.913 120.969 120.400 -0.572 0.000 2.127 198 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 198 K C 1.342 177.881 176.600 -0.102 0.000 1.050 198 K CA 2.631 58.716 56.287 -0.337 0.000 0.929 198 K CB -0.319 31.919 32.500 -0.438 0.000 0.715 198 K HN 0.721 nan 8.250 nan 0.000 0.457 199 T N -1.848 112.735 114.554 0.050 0.000 3.118 199 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 199 T C 0.733 175.484 174.700 0.085 0.000 1.166 199 T CA 0.719 62.907 62.100 0.146 0.000 1.073 199 T CB -0.133 68.903 68.868 0.280 0.000 0.884 199 T HN 0.185 nan 8.240 nan 0.000 0.550 200 S N -1.497 114.233 115.700 0.050 0.000 2.580 200 S HA 0.366 4.836 4.470 -0.000 0.000 0.281 200 S C 0.510 175.115 174.600 0.008 0.000 1.129 200 S CA -0.016 58.201 58.200 0.028 0.000 0.862 200 S CB 1.195 64.414 63.200 0.033 0.000 1.090 200 S HN 0.135 nan 8.310 nan 0.000 0.451 201 T N 1.649 116.204 114.554 0.001 0.000 3.055 201 T HA 0.185 4.535 4.350 -0.000 0.000 0.265 201 T C 0.723 175.418 174.700 -0.010 0.000 1.111 201 T CA 1.292 63.388 62.100 -0.007 0.000 1.118 201 T CB -0.506 68.358 68.868 -0.006 0.000 0.909 201 T HN 0.912 nan 8.240 nan 0.000 0.501 202 S N 2.004 117.700 115.700 -0.007 0.000 2.489 202 S HA 0.661 5.131 4.470 -0.000 0.000 0.291 202 S C -2.938 171.651 174.600 -0.018 0.000 1.151 202 S CA -1.475 56.717 58.200 -0.013 0.000 1.082 202 S CB 1.376 64.569 63.200 -0.011 0.000 1.019 202 S HN 0.109 nan 8.310 nan 0.000 0.492 203 P HA 0.319 nan 4.420 nan 0.000 0.272 203 P C -0.749 176.521 177.300 -0.050 0.000 1.223 203 P CA -0.450 62.622 63.100 -0.047 0.000 0.784 203 P CB 0.345 32.009 31.700 -0.061 0.000 0.923 204 I N 2.063 122.594 120.570 -0.065 0.000 2.325 204 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 204 I C 0.219 176.283 176.117 -0.088 0.000 1.019 204 I CA -0.726 60.535 61.300 -0.065 0.000 1.302 204 I CB 0.911 38.869 38.000 -0.069 0.000 1.401 204 I HN 0.097 nan 8.210 nan 0.000 0.485 205 V N 4.317 124.187 119.914 -0.074 0.000 2.459 205 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 205 V C -0.505 175.547 176.094 -0.071 0.000 1.029 205 V CA -0.632 61.616 62.300 -0.086 0.000 0.874 205 V CB 1.675 33.457 31.823 -0.069 0.000 0.985 205 V HN 0.527 nan 8.190 nan 0.000 0.438 206 K N 2.767 123.115 120.400 -0.087 0.000 2.378 206 K HA 0.807 5.127 4.320 -0.000 0.000 0.252 206 K C -0.748 175.847 176.600 -0.009 0.000 0.931 206 K CA -0.235 56.025 56.287 -0.046 0.000 0.794 206 K CB 2.005 34.471 32.500 -0.057 0.000 1.181 206 K HN 0.982 nan 8.250 nan 0.000 0.425 207 S N 2.085 117.817 115.700 0.055 0.000 2.625 207 S HA 0.850 5.320 4.470 -0.000 0.000 0.271 207 S C -1.842 172.895 174.600 0.229 0.000 1.161 207 S CA -0.732 57.525 58.200 0.095 0.000 0.820 207 S CB 0.770 63.973 63.200 0.006 0.000 1.137 207 S HN 0.445 nan 8.310 nan 0.000 0.470 208 F N 0.545 120.553 119.950 0.097 0.000 2.693 208 F HA 0.605 5.132 4.527 -0.000 0.000 0.309 208 F C -0.147 175.736 175.800 0.138 0.000 1.129 208 F CA -0.856 57.202 58.000 0.097 0.000 0.948 208 F CB 0.766 39.824 39.000 0.096 0.000 1.315 208 F HN 0.535 nan 8.300 nan 0.000 0.447 209 N N 0.358 119.199 118.700 0.236 0.000 2.322 209 N HA 0.151 4.890 4.740 -0.000 0.000 0.181 209 N C 1.100 176.722 175.510 0.186 0.000 1.088 209 N CA 0.446 53.557 53.050 0.102 0.000 0.885 209 N CB 0.307 38.837 38.487 0.071 0.000 1.013 209 N HN 0.764 nan 8.380 nan 0.000 0.472 210 R N 0.699 121.454 120.500 0.425 0.000 1.373 210 R HA -0.296 4.043 4.340 -0.000 0.000 0.053 210 R C 0.784 177.181 176.300 0.161 0.000 0.951 210 R CA 2.033 58.336 56.100 0.339 0.000 1.972 210 R CB -1.913 28.522 30.300 0.225 0.000 0.285 210 R HN 0.431 nan 8.270 nan 0.000 0.723 211 N N 1.191 119.948 118.700 0.094 0.000 2.573 211 N HA -0.132 4.608 4.740 -0.000 0.000 0.187 211 N C 0.580 176.128 175.510 0.063 0.000 1.107 211 N CA 1.944 55.026 53.050 0.054 0.000 0.918 211 N CB -0.078 38.423 38.487 0.023 0.000 0.966 211 N HN 0.703 nan 8.380 nan 0.000 0.448 212 E N -0.563 119.692 120.200 0.092 0.000 2.481 212 E HA 0.160 4.510 4.350 -0.000 0.000 0.198 212 E C 0.025 176.678 176.600 0.087 0.000 1.027 212 E CA -0.436 56.013 56.400 0.081 0.000 0.900 212 E CB 0.460 30.212 29.700 0.086 0.000 0.993 212 E HN 0.290 nan 8.360 nan 0.000 0.482 213 C N 0.000 119.363 119.300 0.106 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.070 59.018 0.086 0.000 1.963 213 C CB 0.000 27.806 27.740 0.110 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568