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 2wm2_1_D DATA FIRST_RESID -2 DATA SEQUENCE HGSMTDTYLH ETLVFDNKLS YIDNQRDTDG PAILLLPGWc HDHRVYKYLI DATA SEQUENCE QELDADFRVI VPNWRGHGLS PSEVPDFGYQ EQVKDALEIL DQLGVETFLP DATA SEQUENCE VSHSHGGWVL VELLEQAGPE RAPRGIIMDW LMWAPKPDFA KSLTLLKDPE DATA SEQUENCE RWREGTHGLF DVWLDGHDEK RVRHHLLEEM ADYGYDcWGR SGRVIEDAYG DATA SEQUENCE RNGSPMQMMA NLTKTRPIRH IFSQPTEPEY EKINSDFAEQ HPWFSYAKLG DATA SEQUENCE GPTHFPAIDV PDRAAVHIRE FATAIRQ 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.349 175.328 0.035 0.000 0.993 -2 H CA 0.000 56.061 56.048 0.022 0.000 1.023 -2 H CB 0.000 29.768 29.762 0.010 0.000 1.292 -1 G N 1.144 109.842 108.800 -0.171 0.000 2.400 -1 G HA2 0.398 4.358 3.960 -0.000 0.000 0.199 -1 G HA3 0.398 4.358 3.960 -0.000 0.000 0.199 -1 G C -1.481 173.243 174.900 -0.292 0.000 1.383 -1 G CA 0.148 45.156 45.100 -0.153 0.000 1.117 -1 G HN 0.674 nan 8.290 nan 0.000 0.621 0 S N 1.158 116.762 115.700 -0.160 0.000 2.669 0 S HA 0.651 5.121 4.470 -0.000 0.000 0.266 0 S C 0.142 174.674 174.600 -0.114 0.000 1.149 0 S CA -0.270 57.843 58.200 -0.145 0.000 0.842 0 S CB 0.649 63.786 63.200 -0.106 0.000 1.160 0 S HN 2.048 nan 8.310 nan 0.000 0.487 1 M N 0.264 119.782 119.600 -0.137 0.000 2.350 1 M HA -0.188 4.291 4.480 -0.000 0.000 0.190 1 M C 0.832 176.927 176.300 -0.342 0.000 0.710 1 M CA 1.071 56.235 55.300 -0.227 0.000 0.495 1 M CB -2.483 29.988 32.600 -0.214 0.000 1.136 1 M HN 0.868 nan 8.290 nan 0.000 0.901 2 T N -4.742 109.672 114.554 -0.232 0.000 3.039 2 T HA 0.070 4.420 4.350 -0.000 0.000 0.250 2 T C 0.803 175.388 174.700 -0.191 0.000 1.052 2 T CA 0.842 62.841 62.100 -0.169 0.000 1.125 2 T CB 0.117 68.956 68.868 -0.050 0.000 0.908 2 T HN 0.458 nan 8.240 nan 0.000 0.473 3 D N 1.755 122.052 120.400 -0.172 0.000 2.413 3 D HA 0.218 4.858 4.640 -0.000 0.000 0.237 3 D C 1.100 177.262 176.300 -0.230 0.000 1.171 3 D CA 0.205 54.110 54.000 -0.158 0.000 0.839 3 D CB 0.070 40.834 40.800 -0.059 0.000 0.950 3 D HN 0.445 nan 8.370 nan 0.000 0.499 4 T N -1.643 112.702 114.554 -0.348 0.000 3.039 4 T HA -0.022 4.328 4.350 -0.000 0.000 0.250 4 T C 1.544 176.022 174.700 -0.369 0.000 1.052 4 T CA 0.177 62.065 62.100 -0.354 0.000 1.125 4 T CB -0.246 68.370 68.868 -0.420 0.000 0.908 4 T HN 0.330 nan 8.240 nan 0.000 0.473 5 Y N 0.905 121.031 120.300 -0.289 0.000 2.632 5 Y HA 0.278 4.828 4.550 -0.000 0.000 0.301 5 Y C 0.725 176.191 175.900 -0.723 0.000 1.172 5 Y CA -0.826 57.028 58.100 -0.409 0.000 1.328 5 Y CB -0.092 38.239 38.460 -0.215 0.000 1.016 5 Y HN 0.118 nan 8.280 nan 0.000 0.529 6 L N 1.482 122.393 121.223 -0.519 0.000 2.361 6 L HA 0.172 4.512 4.340 -0.000 0.000 0.278 6 L C -0.541 175.905 176.870 -0.707 0.000 1.113 6 L CA -0.006 54.489 54.840 -0.574 0.000 0.849 6 L CB -0.243 41.571 42.059 -0.408 0.000 1.155 6 L HN 0.113 nan 8.230 nan 0.000 0.452 7 H N 2.436 121.179 119.070 -0.544 0.000 2.797 7 H HA 0.635 5.190 4.556 -0.000 0.000 0.362 7 H C -1.040 173.981 175.328 -0.512 0.000 1.183 7 H CA -0.898 54.802 56.048 -0.580 0.000 1.197 7 H CB 1.679 30.910 29.762 -0.885 0.000 1.835 7 H HN 0.608 nan 8.280 nan 0.000 0.567 8 E N 0.623 120.759 120.200 -0.106 0.000 2.293 8 E HA 0.472 4.822 4.350 -0.000 0.000 0.270 8 E C -1.399 175.268 176.600 0.111 0.000 0.879 8 E CA -0.708 55.696 56.400 0.006 0.000 0.756 8 E CB 2.272 31.970 29.700 -0.003 0.000 1.208 8 E HN 0.510 nan 8.360 nan 0.000 0.428 9 T N 2.683 117.340 114.554 0.173 0.000 2.821 9 T HA 0.364 4.714 4.350 -0.000 0.000 0.306 9 T C -1.842 172.876 174.700 0.030 0.000 1.313 9 T CA -0.665 61.501 62.100 0.109 0.000 1.012 9 T CB 1.086 70.040 68.868 0.143 0.000 1.298 9 T HN 0.349 nan 8.240 nan 0.000 0.502 10 L N 3.787 125.001 121.223 -0.015 0.000 2.290 10 L HA 0.705 5.045 4.340 -0.000 0.000 0.284 10 L C -0.927 175.875 176.870 -0.113 0.000 1.078 10 L CA -0.043 54.773 54.840 -0.040 0.000 0.815 10 L CB 0.923 42.967 42.059 -0.027 0.000 1.162 10 L HN 0.451 nan 8.230 nan 0.000 0.435 11 V N 7.480 127.314 119.914 -0.134 0.000 2.349 11 V HA 0.409 4.529 4.120 -0.000 0.000 0.284 11 V C 0.275 176.244 176.094 -0.210 0.000 1.014 11 V CA -0.487 61.627 62.300 -0.309 0.000 0.826 11 V CB 0.298 31.954 31.823 -0.278 0.000 1.009 11 V HN 0.825 nan 8.190 nan 0.000 0.431 12 F N 1.586 121.519 119.950 -0.028 0.000 2.640 12 F HA -0.364 4.163 4.527 -0.000 0.000 0.227 12 F C 1.848 177.637 175.800 -0.017 0.000 1.481 12 F CA 1.955 59.941 58.000 -0.023 0.000 1.964 12 F CB -1.390 37.594 39.000 -0.027 0.000 0.564 12 F HN 0.497 nan 8.300 nan 0.000 0.224 13 D N 0.587 121.122 120.400 0.226 0.000 2.103 13 D HA -0.001 4.638 4.640 -0.000 0.000 0.199 13 D C 0.399 176.740 176.300 0.068 0.000 0.978 13 D CA 1.557 55.621 54.000 0.107 0.000 0.829 13 D CB -0.557 40.291 40.800 0.079 0.000 0.981 13 D HN 0.358 nan 8.370 nan 0.000 0.464 14 N N 0.723 119.461 118.700 0.064 0.000 2.509 14 N HA 0.168 4.908 4.740 -0.000 0.000 0.287 14 N C -0.355 175.165 175.510 0.016 0.000 1.121 14 N CA -0.287 52.783 53.050 0.033 0.000 0.977 14 N CB 1.295 39.793 38.487 0.019 0.000 1.167 14 N HN -0.140 nan 8.380 nan 0.000 0.476 15 K N 1.671 122.085 120.400 0.023 0.000 2.312 15 K HA 0.307 4.627 4.320 -0.000 0.000 0.287 15 K C -0.689 175.931 176.600 0.033 0.000 1.062 15 K CA -0.088 56.213 56.287 0.024 0.000 0.934 15 K CB 0.447 32.964 32.500 0.027 0.000 1.027 15 K HN 0.318 nan 8.250 nan 0.000 0.478 16 L N 2.317 123.562 121.223 0.037 0.000 2.346 16 L HA 0.330 4.670 4.340 -0.000 0.000 0.276 16 L C 0.256 177.190 176.870 0.106 0.000 1.006 16 L CA -0.856 54.014 54.840 0.052 0.000 0.817 16 L CB 1.932 43.998 42.059 0.011 0.000 1.272 16 L HN 0.653 nan 8.230 nan 0.000 0.421 17 S N 1.450 117.198 115.700 0.080 0.000 2.646 17 S HA 0.760 5.230 4.470 -0.000 0.000 0.276 17 S C -0.883 173.772 174.600 0.091 0.000 1.222 17 S CA -0.540 57.686 58.200 0.043 0.000 1.014 17 S CB 1.388 64.578 63.200 -0.016 0.000 0.991 17 S HN 0.559 nan 8.310 nan 0.000 0.533 18 Y N -1.342 118.888 120.300 -0.117 0.000 2.565 18 Y HA 0.621 5.171 4.550 -0.000 0.000 0.330 18 Y C -1.459 174.350 175.900 -0.151 0.000 1.150 18 Y CA -1.607 56.404 58.100 -0.149 0.000 1.055 18 Y CB 0.414 38.795 38.460 -0.131 0.000 1.337 18 Y HN 0.524 nan 8.280 nan 0.000 0.457 19 I N 2.973 123.495 120.570 -0.080 0.000 2.532 19 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 19 I C -0.660 175.508 176.117 0.086 0.000 1.014 19 I CA 0.202 61.441 61.300 -0.102 0.000 1.340 19 I CB 1.397 39.353 38.000 -0.073 0.000 1.422 19 I HN 0.790 nan 8.210 nan 0.000 0.528 20 D N 4.059 124.496 120.400 0.062 0.000 2.548 20 D HA 0.065 4.705 4.640 -0.000 0.000 0.214 20 D C 0.192 176.447 176.300 -0.076 0.000 1.345 20 D CA -0.420 53.631 54.000 0.085 0.000 0.945 20 D CB 0.800 41.787 40.800 0.313 0.000 1.499 20 D HN 0.510 nan 8.370 nan 0.000 0.579 21 N N 3.034 121.486 118.700 -0.412 0.000 2.461 21 N HA -0.080 4.660 4.740 -0.000 0.000 0.188 21 N C 0.437 175.802 175.510 -0.241 0.000 1.134 21 N CA 0.372 52.952 53.050 -0.783 0.000 0.878 21 N CB -0.183 37.656 38.487 -1.081 0.000 0.972 21 N HN 0.591 nan 8.380 nan 0.000 0.456 22 Q N -1.618 118.128 119.800 -0.090 0.000 2.401 22 Q HA -0.293 4.047 4.340 -0.000 0.000 0.244 22 Q C -0.499 175.479 176.000 -0.036 0.000 0.941 22 Q CA 0.934 56.720 55.803 -0.028 0.000 1.179 22 Q CB -1.272 27.477 28.738 0.018 0.000 1.665 22 Q HN 0.427 nan 8.270 nan 0.000 0.547 23 R N 2.377 122.837 120.500 -0.067 0.000 2.488 23 R HA -0.017 4.323 4.340 -0.000 0.000 0.317 23 R C -0.593 175.689 176.300 -0.030 0.000 0.941 23 R CA 0.495 56.567 56.100 -0.047 0.000 1.076 23 R CB 0.384 30.649 30.300 -0.057 0.000 0.917 23 R HN 0.008 nan 8.270 nan 0.000 0.407 24 D N 2.925 123.311 120.400 -0.023 0.000 2.352 24 D HA 0.205 4.845 4.640 -0.000 0.000 0.245 24 D C -0.800 175.482 176.300 -0.031 0.000 1.224 24 D CA 0.522 54.509 54.000 -0.022 0.000 0.879 24 D CB 0.765 41.555 40.800 -0.017 0.000 1.057 24 D HN 0.574 nan 8.370 nan 0.000 0.491 25 T N 2.179 116.713 114.554 -0.033 0.000 2.693 25 T HA 0.131 4.481 4.350 -0.000 0.000 0.304 25 T C -1.462 173.214 174.700 -0.040 0.000 1.471 25 T CA -0.767 61.302 62.100 -0.052 0.000 0.993 25 T CB 0.964 69.779 68.868 -0.089 0.000 1.554 25 T HN 0.108 nan 8.240 nan 0.000 0.496 26 D N 1.202 121.569 120.400 -0.056 0.000 2.414 26 D HA 0.396 5.035 4.640 -0.000 0.000 0.242 26 D C 0.874 177.172 176.300 -0.004 0.000 1.129 26 D CA 0.409 54.389 54.000 -0.033 0.000 0.885 26 D CB 1.027 41.800 40.800 -0.045 0.000 1.198 26 D HN 0.723 nan 8.370 nan 0.000 0.437 27 G N 2.012 110.826 108.800 0.025 0.000 2.716 27 G HA2 0.255 4.215 3.960 -0.000 0.000 0.251 27 G HA3 0.255 4.215 3.960 -0.000 0.000 0.251 27 G C -2.226 172.733 174.900 0.098 0.000 1.224 27 G CA -0.606 44.533 45.100 0.066 0.000 0.891 27 G HN 0.315 nan 8.290 nan 0.000 0.561 28 P HA 0.426 nan 4.420 nan 0.000 0.281 28 P C -0.335 177.070 177.300 0.174 0.000 1.264 28 P CA -0.326 62.849 63.100 0.125 0.000 0.824 28 P CB 1.166 32.919 31.700 0.088 0.000 1.092 29 A N 1.674 124.590 122.820 0.159 0.000 2.407 29 A HA 0.345 4.665 4.320 -0.000 0.000 0.248 29 A C 0.385 178.047 177.584 0.129 0.000 1.082 29 A CA -0.361 51.761 52.037 0.141 0.000 0.785 29 A CB -0.655 18.411 19.000 0.110 0.000 1.020 29 A HN 0.473 nan 8.150 nan 0.000 0.489 30 I N 2.071 122.671 120.570 0.050 0.000 2.304 30 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 30 I C -0.539 175.546 176.117 -0.053 0.000 1.018 30 I CA -0.376 60.904 61.300 -0.032 0.000 1.260 30 I CB 1.279 39.177 38.000 -0.171 0.000 1.390 30 I HN 0.505 nan 8.210 nan 0.000 0.475 31 L N 8.638 129.852 121.223 -0.016 0.000 2.272 31 L HA 0.403 4.743 4.340 -0.000 0.000 0.284 31 L C -0.596 176.191 176.870 -0.138 0.000 1.045 31 L CA -0.068 54.719 54.840 -0.089 0.000 0.842 31 L CB 0.446 42.450 42.059 -0.092 0.000 1.224 31 L HN 0.447 nan 8.230 nan 0.000 0.430 32 L N 6.583 127.641 121.223 -0.274 0.000 2.295 32 L HA 0.328 4.668 4.340 -0.000 0.000 0.288 32 L C -0.538 176.162 176.870 -0.283 0.000 1.079 32 L CA -0.261 54.269 54.840 -0.517 0.000 0.830 32 L CB 0.430 41.854 42.059 -1.060 0.000 1.200 32 L HN 0.502 nan 8.230 nan 0.000 0.438 33 L N 6.146 127.356 121.223 -0.020 0.000 2.265 33 L HA 0.448 4.788 4.340 -0.000 0.000 0.288 33 L C -2.187 174.935 176.870 0.419 0.000 1.058 33 L CA -1.801 53.156 54.840 0.195 0.000 0.809 33 L CB 0.975 43.201 42.059 0.278 0.000 1.179 33 L HN 0.304 nan 8.230 nan 0.000 0.429 34 P HA 0.218 nan 4.420 nan 0.000 0.278 34 P C 0.087 177.756 177.300 0.615 0.000 1.258 34 P CA -0.353 62.968 63.100 0.368 0.000 0.811 34 P CB 0.903 32.613 31.700 0.016 0.000 1.063 35 G N -0.470 108.766 108.800 0.727 0.000 2.489 35 G HA2 0.185 4.145 3.960 -0.000 0.000 0.271 35 G HA3 0.185 4.145 3.960 -0.000 0.000 0.271 35 G C -1.123 174.027 174.900 0.416 0.000 1.427 35 G CA -0.621 44.789 45.100 0.517 0.000 1.057 35 G HN 0.378 nan 8.290 nan 0.000 0.532 36 W N -1.924 119.564 121.300 0.313 0.000 2.261 36 W HA 0.428 5.088 4.660 -0.000 0.000 0.323 36 W C 0.699 177.198 176.519 -0.033 0.000 1.243 36 W CA 0.146 57.619 57.345 0.213 0.000 1.210 36 W CB 0.433 29.953 29.460 0.099 0.000 1.149 36 W HN 0.615 nan 8.180 nan 0.000 0.562 37 c N 2.756 121.437 118.600 0.136 0.000 4.365 37 c HA -0.219 4.351 4.570 -0.000 0.000 0.299 37 c C 0.061 173.644 174.090 -0.844 0.000 1.409 37 c CA 1.288 57.150 56.329 -0.778 0.000 2.007 37 c CB -3.471 38.098 42.510 -1.568 0.000 1.264 37 c HN 0.901 nan 8.230 nan 0.000 0.777 38 H N -1.578 117.246 119.070 -0.410 0.000 2.918 38 H HA 0.724 5.280 4.556 -0.000 0.000 0.303 38 H C -0.943 174.434 175.328 0.082 0.000 1.380 38 H CA -0.366 55.528 56.048 -0.257 0.000 1.134 38 H CB 1.178 30.950 29.762 0.015 0.000 1.842 38 H HN 0.272 nan 8.280 nan 0.000 0.533 39 D N -1.914 118.488 120.400 0.002 0.000 2.714 39 D HA 0.050 4.690 4.640 -0.000 0.000 0.278 39 D C 1.396 177.551 176.300 -0.241 0.000 1.102 39 D CA -0.487 53.483 54.000 -0.050 0.000 1.108 39 D CB 0.193 41.051 40.800 0.097 0.000 1.444 39 D HN 0.863 nan 8.370 nan 0.000 0.568 40 H N 0.011 119.035 119.070 -0.076 0.000 2.472 40 H HA -0.199 4.357 4.556 -0.000 0.000 0.296 40 H C 1.172 176.469 175.328 -0.051 0.000 1.120 40 H CA 1.498 57.527 56.048 -0.032 0.000 1.250 40 H CB -0.288 29.461 29.762 -0.022 0.000 1.366 40 H HN 0.342 nan 8.280 nan 0.000 0.524 41 R N 0.463 120.638 120.500 -0.541 0.000 2.159 41 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 41 R C 2.640 178.783 176.300 -0.262 0.000 1.131 41 R CA 1.012 56.928 56.100 -0.307 0.000 0.982 41 R CB -0.268 29.883 30.300 -0.248 0.000 0.868 41 R HN 0.215 nan 8.270 nan 0.000 0.453 42 V N 0.111 119.781 119.914 -0.405 0.000 2.568 42 V HA -0.238 3.881 4.120 -0.000 0.000 0.253 42 V C 0.819 176.577 176.094 -0.560 0.000 1.072 42 V CA 1.679 63.532 62.300 -0.744 0.000 1.084 42 V CB -0.227 30.976 31.823 -1.032 0.000 0.676 42 V HN 0.354 nan 8.190 nan 0.000 0.469 43 Y N -0.017 120.158 120.300 -0.208 0.000 2.485 43 Y HA 0.147 4.696 4.550 -0.000 0.000 0.260 43 Y C 2.123 177.960 175.900 -0.104 0.000 1.173 43 Y CA 0.193 58.221 58.100 -0.119 0.000 1.252 43 Y CB 0.172 38.581 38.460 -0.086 0.000 1.123 43 Y HN 0.327 nan 8.280 nan 0.000 0.524 44 K N -0.278 120.071 120.400 -0.085 0.000 2.097 44 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 44 K C 0.810 177.276 176.600 -0.222 0.000 1.049 44 K CA 1.805 57.979 56.287 -0.189 0.000 0.933 44 K CB -0.680 31.610 32.500 -0.351 0.000 0.717 44 K HN 0.387 nan 8.250 nan 0.000 0.442 45 Y N 0.715 121.025 120.300 0.016 0.000 2.337 45 Y HA -0.073 4.477 4.550 -0.000 0.000 0.293 45 Y C 2.292 178.214 175.900 0.038 0.000 1.123 45 Y CA 0.173 58.281 58.100 0.013 0.000 1.201 45 Y CB -0.058 38.395 38.460 -0.011 0.000 1.011 45 Y HN -0.002 nan 8.280 nan 0.000 0.545 46 L N 0.160 121.501 121.223 0.197 0.000 2.072 46 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 46 L C 2.000 178.921 176.870 0.084 0.000 1.079 46 L CA 1.422 56.349 54.840 0.144 0.000 0.752 46 L CB -0.653 41.520 42.059 0.191 0.000 0.906 46 L HN 0.196 nan 8.230 nan 0.000 0.436 47 I N -0.892 119.725 120.570 0.078 0.000 2.208 47 I HA -0.377 3.792 4.170 -0.000 0.000 0.245 47 I C 2.493 178.656 176.117 0.078 0.000 1.097 47 I CA 1.319 62.650 61.300 0.053 0.000 1.363 47 I CB -0.336 37.707 38.000 0.071 0.000 1.051 47 I HN 0.410 nan 8.210 nan 0.000 0.413 48 Q N 0.231 120.084 119.800 0.088 0.000 2.135 48 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 48 Q C 2.120 178.177 176.000 0.096 0.000 0.981 48 Q CA 1.311 57.172 55.803 0.096 0.000 0.856 48 Q CB -0.056 28.742 28.738 0.100 0.000 0.902 48 Q HN 0.484 nan 8.270 nan 0.000 0.425 49 E N 0.124 120.380 120.200 0.094 0.000 2.204 49 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 49 E C 1.715 178.377 176.600 0.103 0.000 0.989 49 E CA 0.837 57.290 56.400 0.087 0.000 0.824 49 E CB 0.195 29.939 29.700 0.074 0.000 0.756 49 E HN 0.393 nan 8.360 nan 0.000 0.477 50 L N 0.145 121.428 121.223 0.099 0.000 2.664 50 L HA 0.083 4.423 4.340 -0.000 0.000 0.233 50 L C 1.863 178.848 176.870 0.191 0.000 1.113 50 L CA -0.147 54.790 54.840 0.161 0.000 0.896 50 L CB 0.175 42.249 42.059 0.024 0.000 1.163 50 L HN -0.089 nan 8.230 nan 0.000 0.497 51 D N 1.593 122.060 120.400 0.113 0.000 2.092 51 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 51 D C 2.145 178.482 176.300 0.061 0.000 0.994 51 D CA 1.872 55.915 54.000 0.071 0.000 0.828 51 D CB 0.328 41.190 40.800 0.104 0.000 0.963 51 D HN 0.234 nan 8.370 nan 0.000 0.450 52 A N 0.259 123.120 122.820 0.068 0.000 1.898 52 A HA -0.131 4.188 4.320 -0.000 0.000 0.216 52 A C 1.800 179.371 177.584 -0.022 0.000 1.181 52 A CA 1.892 53.946 52.037 0.029 0.000 0.620 52 A CB -0.343 18.674 19.000 0.029 0.000 0.819 52 A HN 0.223 nan 8.150 nan 0.000 0.442 53 D N -2.010 118.372 120.400 -0.031 0.000 2.346 53 D HA 0.234 4.874 4.640 -0.000 0.000 0.206 53 D C -0.346 175.617 176.300 -0.562 0.000 1.001 53 D CA 0.466 54.298 54.000 -0.280 0.000 0.871 53 D CB 0.160 40.761 40.800 -0.332 0.000 0.943 53 D HN 0.407 nan 8.370 nan 0.000 0.518 54 F N -0.160 119.776 119.950 -0.022 0.000 2.603 54 F HA 0.360 4.886 4.527 -0.000 0.000 0.317 54 F C 0.465 176.233 175.800 -0.053 0.000 1.066 54 F CA -1.333 56.651 58.000 -0.028 0.000 0.941 54 F CB 1.811 40.798 39.000 -0.021 0.000 1.291 54 F HN -0.512 nan 8.300 nan 0.000 0.472 55 R N 1.678 122.265 120.500 0.145 0.000 2.267 55 R HA 0.596 4.936 4.340 -0.000 0.000 0.319 55 R C -1.678 174.641 176.300 0.032 0.000 1.067 55 R CA -0.187 55.938 56.100 0.041 0.000 0.936 55 R CB 0.546 30.859 30.300 0.022 0.000 1.006 55 R HN 0.542 nan 8.270 nan 0.000 0.452 56 V N 6.916 126.803 119.914 -0.045 0.000 2.417 56 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 56 V C -0.111 175.925 176.094 -0.096 0.000 1.024 56 V CA -0.776 61.476 62.300 -0.079 0.000 0.861 56 V CB 1.621 33.383 31.823 -0.101 0.000 0.985 56 V HN 0.623 nan 8.190 nan 0.000 0.436 57 I N 5.377 125.891 120.570 -0.095 0.000 2.465 57 I HA 0.539 4.709 4.170 -0.000 0.000 0.291 57 I C -0.463 175.582 176.117 -0.121 0.000 1.014 57 I CA -0.749 60.505 61.300 -0.077 0.000 1.093 57 I CB 1.998 39.938 38.000 -0.101 0.000 1.267 57 I HN 0.270 nan 8.210 nan 0.000 0.431 58 V N 7.166 127.032 119.914 -0.079 0.000 2.398 58 V HA 0.317 4.437 4.120 -0.000 0.000 0.282 58 V C -2.403 173.616 176.094 -0.126 0.000 1.014 58 V CA -1.344 60.886 62.300 -0.116 0.000 0.838 58 V CB 1.726 33.526 31.823 -0.039 0.000 1.018 58 V HN 0.566 nan 8.190 nan 0.000 0.432 59 P HA 0.307 nan 4.420 nan 0.000 0.285 59 P C -0.790 176.118 177.300 -0.654 0.000 1.259 59 P CA -0.330 62.542 63.100 -0.380 0.000 0.794 59 P CB 1.094 32.505 31.700 -0.482 0.000 0.940 60 N N 2.585 121.036 118.700 -0.415 0.000 2.498 60 N HA 0.169 4.909 4.740 -0.000 0.000 0.287 60 N C 0.150 175.376 175.510 -0.473 0.000 1.097 60 N CA -0.136 52.645 53.050 -0.447 0.000 0.973 60 N CB 0.671 39.130 38.487 -0.047 0.000 1.153 60 N HN 0.447 nan 8.380 nan 0.000 0.472 61 W N 0.619 121.806 121.300 -0.188 0.000 1.916 61 W HA 0.346 5.005 4.660 -0.000 0.000 0.403 61 W C 0.953 177.414 176.519 -0.096 0.000 1.711 61 W CA -0.881 56.277 57.345 -0.311 0.000 1.879 61 W CB 0.394 29.439 29.460 -0.691 0.000 1.359 61 W HN 0.071 nan 8.180 nan 0.000 0.718 62 R N 0.996 121.565 120.500 0.115 0.000 2.449 62 R HA 0.280 4.620 4.340 -0.000 0.000 0.296 62 R C 0.789 177.370 176.300 0.469 0.000 1.047 62 R CA 0.860 57.009 56.100 0.082 0.000 1.018 62 R CB -0.055 30.019 30.300 -0.377 0.000 0.962 62 R HN 0.870 nan 8.270 nan 0.000 0.428 63 G N 1.999 111.006 108.800 0.345 0.000 2.153 63 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 63 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 63 G C -0.563 174.537 174.900 0.333 0.000 0.994 63 G CA 0.128 45.414 45.100 0.310 0.000 0.698 63 G HN 0.676 nan 8.290 nan 0.000 0.521 64 H N -0.577 118.651 119.070 0.264 0.000 2.524 64 H HA 0.735 5.291 4.556 -0.000 0.000 0.353 64 H C 0.694 176.144 175.328 0.204 0.000 1.136 64 H CA 0.386 56.649 56.048 0.357 0.000 1.193 64 H CB 1.936 31.923 29.762 0.375 0.000 1.558 64 H HN 1.092 nan 8.280 nan 0.000 0.515 65 G N 0.124 109.106 108.800 0.304 0.000 2.356 65 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.288 65 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.288 65 G C 0.193 175.144 174.900 0.085 0.000 1.302 65 G CA -0.638 44.578 45.100 0.193 0.000 0.887 65 G HN 0.568 nan 8.290 nan 0.000 0.521 66 L N -0.028 121.248 121.223 0.089 0.000 2.127 66 L HA 0.126 4.466 4.340 -0.000 0.000 0.211 66 L C 1.736 178.592 176.870 -0.024 0.000 1.089 66 L CA 1.830 56.693 54.840 0.038 0.000 0.757 66 L CB -0.124 41.972 42.059 0.061 0.000 0.899 66 L HN 0.443 nan 8.230 nan 0.000 0.434 67 S N 0.043 115.725 115.700 -0.031 0.000 2.532 67 S HA 0.408 4.878 4.470 -0.000 0.000 0.256 67 S C -2.392 172.153 174.600 -0.092 0.000 1.298 67 S CA -1.518 56.647 58.200 -0.059 0.000 1.166 67 S CB 0.521 63.709 63.200 -0.021 0.000 1.022 67 S HN -0.134 nan 8.310 nan 0.000 0.480 68 P HA 0.292 nan 4.420 nan 0.000 0.271 68 P C -0.926 176.309 177.300 -0.109 0.000 1.216 68 P CA -0.080 62.868 63.100 -0.252 0.000 0.771 68 P CB 0.928 32.261 31.700 -0.612 0.000 0.864 69 S N 0.347 116.028 115.700 -0.032 0.000 2.549 69 S HA 0.418 4.888 4.470 -0.000 0.000 0.280 69 S C -0.606 174.020 174.600 0.043 0.000 1.109 69 S CA -1.071 57.133 58.200 0.008 0.000 0.905 69 S CB 1.439 64.653 63.200 0.023 0.000 1.081 69 S HN 0.324 nan 8.310 nan 0.000 0.477 70 E N 0.760 120.983 120.200 0.038 0.000 2.392 70 E HA 0.456 4.806 4.350 -0.000 0.000 0.264 70 E C -0.037 176.610 176.600 0.079 0.000 1.024 70 E CA -0.461 55.971 56.400 0.054 0.000 0.903 70 E CB 1.004 30.724 29.700 0.033 0.000 0.963 70 E HN 0.652 nan 8.360 nan 0.000 0.432 71 V N -0.498 119.484 119.914 0.114 0.000 3.188 71 V HA 0.550 4.670 4.120 -0.000 0.000 0.305 71 V C -2.616 173.566 176.094 0.147 0.000 1.232 71 V CA -2.163 60.216 62.300 0.132 0.000 1.043 71 V CB 1.270 33.196 31.823 0.172 0.000 1.068 71 V HN 0.545 nan 8.190 nan 0.000 0.439 72 P HA 0.230 nan 4.420 nan 0.000 0.272 72 P C -0.653 176.779 177.300 0.218 0.000 1.223 72 P CA 0.093 63.270 63.100 0.128 0.000 0.784 72 P CB 0.432 32.187 31.700 0.092 0.000 0.923 73 D N 0.628 121.116 120.400 0.146 0.000 2.423 73 D HA 0.223 4.863 4.640 -0.000 0.000 0.238 73 D C -0.144 176.313 176.300 0.261 0.000 1.142 73 D CA 0.530 54.608 54.000 0.130 0.000 0.884 73 D CB 0.037 40.841 40.800 0.006 0.000 1.199 73 D HN 0.302 nan 8.370 nan 0.000 0.438 74 F N -0.512 119.467 119.950 0.049 0.000 2.985 74 F HA 0.748 5.274 4.527 -0.000 0.000 0.322 74 F C -0.300 175.547 175.800 0.077 0.000 1.187 74 F CA -0.740 57.291 58.000 0.050 0.000 0.910 74 F CB 0.972 40.021 39.000 0.082 0.000 1.411 74 F HN 0.334 nan 8.300 nan 0.000 0.492 75 G N -0.783 108.101 108.800 0.139 0.000 2.911 75 G HA2 0.343 4.303 3.960 -0.000 0.000 0.299 75 G HA3 0.343 4.303 3.960 -0.000 0.000 0.299 75 G C -0.840 174.171 174.900 0.185 0.000 1.283 75 G CA -0.192 44.926 45.100 0.030 0.000 0.805 75 G HN 1.147 nan 8.290 nan 0.000 0.548 76 Y N -0.669 119.712 120.300 0.136 0.000 2.421 76 Y HA 0.043 4.593 4.550 -0.000 0.000 0.292 76 Y C 2.524 178.456 175.900 0.054 0.000 1.136 76 Y CA 1.715 59.860 58.100 0.074 0.000 1.255 76 Y CB -0.246 38.284 38.460 0.117 0.000 0.991 76 Y HN 0.338 nan 8.280 nan 0.000 0.552 77 Q N 0.959 120.597 119.800 -0.270 0.000 2.119 77 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 77 Q C 1.844 177.851 176.000 0.011 0.000 0.972 77 Q CA 1.865 57.601 55.803 -0.111 0.000 0.847 77 Q CB -0.123 28.480 28.738 -0.225 0.000 0.903 77 Q HN 0.536 nan 8.270 nan 0.000 0.433 78 E N 0.415 120.644 120.200 0.048 0.000 2.107 78 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 78 E C 1.912 178.558 176.600 0.077 0.000 0.982 78 E CA 0.908 57.359 56.400 0.084 0.000 0.809 78 E CB -0.007 29.784 29.700 0.151 0.000 0.756 78 E HN 0.359 nan 8.360 nan 0.000 0.459 79 Q N 0.025 119.857 119.800 0.054 0.000 2.096 79 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 79 Q C 2.212 178.246 176.000 0.057 0.000 0.982 79 Q CA 1.504 57.244 55.803 -0.106 0.000 0.850 79 Q CB -0.188 28.155 28.738 -0.658 0.000 0.901 79 Q HN 0.167 nan 8.270 nan 0.000 0.422 80 V N 1.279 121.237 119.914 0.074 0.000 2.220 80 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 80 V C 2.110 178.279 176.094 0.124 0.000 1.049 80 V CA 2.121 64.493 62.300 0.120 0.000 1.003 80 V CB -0.516 31.391 31.823 0.140 0.000 0.634 80 V HN 0.322 nan 8.190 nan 0.000 0.444 81 K N -0.221 120.256 120.400 0.128 0.000 2.059 81 K HA -0.249 4.071 4.320 -0.000 0.000 0.212 81 K C 1.893 178.612 176.600 0.198 0.000 1.050 81 K CA 2.045 58.437 56.287 0.175 0.000 0.927 81 K CB -0.412 32.201 32.500 0.188 0.000 0.714 81 K HN 0.482 nan 8.250 nan 0.000 0.447 82 D N 0.244 120.755 120.400 0.185 0.000 2.123 82 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 82 D C 1.819 178.132 176.300 0.022 0.000 0.992 82 D CA 1.444 55.507 54.000 0.104 0.000 0.833 82 D CB -0.220 40.658 40.800 0.130 0.000 0.954 82 D HN 0.269 nan 8.370 nan 0.000 0.455 83 A N 0.577 123.452 122.820 0.092 0.000 1.873 83 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 83 A C 2.407 179.919 177.584 -0.119 0.000 1.186 83 A CA 0.807 52.841 52.037 -0.004 0.000 0.616 83 A CB -0.766 18.288 19.000 0.090 0.000 0.823 83 A HN 0.195 nan 8.150 nan 0.000 0.442 84 L N -0.718 120.469 121.223 -0.059 0.000 2.083 84 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 84 L C 2.638 179.447 176.870 -0.102 0.000 1.083 84 L CA 1.670 56.466 54.840 -0.074 0.000 0.752 84 L CB -0.442 41.627 42.059 0.016 0.000 0.899 84 L HN 0.501 nan 8.230 nan 0.000 0.433 85 E N 1.073 121.203 120.200 -0.115 0.000 2.077 85 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 85 E C 2.061 178.506 176.600 -0.259 0.000 0.989 85 E CA 1.447 57.717 56.400 -0.217 0.000 0.800 85 E CB -0.217 29.224 29.700 -0.432 0.000 0.746 85 E HN 0.412 nan 8.360 nan 0.000 0.452 86 I N 0.183 120.579 120.570 -0.289 0.000 2.179 86 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 86 I C 2.335 178.254 176.117 -0.330 0.000 1.088 86 I CA 1.033 62.103 61.300 -0.384 0.000 1.357 86 I CB -0.279 37.435 38.000 -0.477 0.000 1.051 86 I HN 0.177 nan 8.210 nan 0.000 0.409 87 L N 0.211 121.269 121.223 -0.276 0.000 2.131 87 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 87 L C 2.100 178.878 176.870 -0.154 0.000 1.092 87 L CA 1.156 55.856 54.840 -0.233 0.000 0.759 87 L CB -0.673 41.222 42.059 -0.273 0.000 0.903 87 L HN 0.288 nan 8.230 nan 0.000 0.435 88 D N -0.244 120.074 120.400 -0.136 0.000 2.075 88 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 88 D C 2.218 178.452 176.300 -0.110 0.000 0.985 88 D CA 1.022 54.964 54.000 -0.095 0.000 0.834 88 D CB -0.362 40.391 40.800 -0.079 0.000 0.987 88 D HN 0.284 nan 8.370 nan 0.000 0.452 89 Q N -0.033 119.679 119.800 -0.147 0.000 2.156 89 Q HA -0.160 4.180 4.340 -0.000 0.000 0.211 89 Q C 2.174 178.097 176.000 -0.129 0.000 0.995 89 Q CA 0.993 56.710 55.803 -0.144 0.000 0.877 89 Q CB -0.238 28.387 28.738 -0.187 0.000 0.920 89 Q HN 0.331 nan 8.270 nan 0.000 0.416 90 L N -0.677 120.454 121.223 -0.154 0.000 2.599 90 L HA 0.097 4.437 4.340 -0.000 0.000 0.230 90 L C 1.080 177.902 176.870 -0.080 0.000 1.141 90 L CA 0.240 55.008 54.840 -0.121 0.000 0.877 90 L CB -0.315 41.655 42.059 -0.148 0.000 1.009 90 L HN 0.377 nan 8.230 nan 0.000 0.447 91 G N 0.984 109.741 108.800 -0.072 0.000 2.305 91 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.287 91 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.287 91 G C 0.040 174.924 174.900 -0.027 0.000 1.036 91 G CA 0.201 45.275 45.100 -0.043 0.000 0.887 91 G HN 0.155 nan 8.290 nan 0.000 0.505 92 V N -0.527 119.368 119.914 -0.032 0.000 2.481 92 V HA 0.563 4.683 4.120 -0.000 0.000 0.286 92 V C 1.051 177.173 176.094 0.046 0.000 1.042 92 V CA 0.341 62.642 62.300 0.002 0.000 0.928 92 V CB 1.724 33.534 31.823 -0.021 0.000 0.986 92 V HN 0.491 nan 8.190 nan 0.000 0.462 93 E N 2.851 123.098 120.200 0.078 0.000 2.110 93 E HA 0.082 4.431 4.350 -0.000 0.000 0.194 93 E C 0.962 177.662 176.600 0.166 0.000 0.944 93 E CA 0.540 56.999 56.400 0.098 0.000 0.899 93 E CB 0.263 29.994 29.700 0.051 0.000 0.907 93 E HN 0.657 nan 8.360 nan 0.000 0.473 94 T N 0.455 115.080 114.554 0.118 0.000 2.795 94 T HA 0.529 4.879 4.350 -0.000 0.000 0.282 94 T C -0.974 173.814 174.700 0.147 0.000 0.980 94 T CA -0.667 61.471 62.100 0.063 0.000 1.012 94 T CB -0.012 68.855 68.868 -0.001 0.000 0.936 94 T HN 0.195 nan 8.240 nan 0.000 0.457 95 F N 3.709 123.663 119.950 0.007 0.000 2.613 95 F HA 0.783 5.310 4.527 -0.000 0.000 0.314 95 F C -1.696 174.111 175.800 0.012 0.000 1.075 95 F CA -1.737 56.267 58.000 0.006 0.000 0.945 95 F CB 1.180 40.176 39.000 -0.008 0.000 1.310 95 F HN 0.372 nan 8.300 nan 0.000 0.467 96 L N 5.175 126.494 121.223 0.160 0.000 2.283 96 L HA 0.622 4.962 4.340 -0.000 0.000 0.281 96 L C -2.679 174.306 176.870 0.193 0.000 1.033 96 L CA -2.789 52.108 54.840 0.095 0.000 0.848 96 L CB 0.822 42.919 42.059 0.063 0.000 1.226 96 L HN 0.405 nan 8.230 nan 0.000 0.429 97 P HA 0.197 nan 4.420 nan 0.000 0.280 97 P C -1.205 176.155 177.300 0.100 0.000 1.244 97 P CA -0.135 63.102 63.100 0.229 0.000 0.784 97 P CB 1.620 33.510 31.700 0.317 0.000 0.913 98 V N 2.929 122.862 119.914 0.032 0.000 2.482 98 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 98 V C 0.298 176.411 176.094 0.031 0.000 1.026 98 V CA -0.458 61.843 62.300 0.002 0.000 0.856 98 V CB 1.649 33.436 31.823 -0.060 0.000 1.001 98 V HN 0.706 nan 8.190 nan 0.000 0.424 99 S N 2.570 118.296 115.700 0.042 0.000 2.593 99 S HA 0.733 5.203 4.470 -0.000 0.000 0.297 99 S C -0.760 173.895 174.600 0.091 0.000 1.112 99 S CA -0.726 57.505 58.200 0.051 0.000 1.043 99 S CB 1.689 64.807 63.200 -0.136 0.000 1.054 99 S HN 0.900 nan 8.310 nan 0.000 0.516 100 H N 1.018 120.124 119.070 0.060 0.000 2.476 100 H HA 0.611 5.167 4.556 -0.000 0.000 0.328 100 H C 0.786 176.021 175.328 -0.155 0.000 1.073 100 H CA 0.792 56.820 56.048 -0.034 0.000 1.229 100 H CB 1.010 30.776 29.762 0.007 0.000 1.432 100 H HN 0.951 nan 8.280 nan 0.000 0.477 101 S N 2.629 117.792 115.700 -0.895 0.000 4.046 101 S HA -0.363 4.107 4.470 -0.000 0.000 0.572 101 S C 1.192 175.272 174.600 -0.867 0.000 2.022 101 S CA 1.485 59.220 58.200 -0.774 0.000 4.201 101 S CB -1.285 61.453 63.200 -0.770 0.000 0.438 101 S HN 0.962 nan 8.310 nan 0.000 0.618 102 H N 1.432 120.374 119.070 -0.213 0.000 2.556 102 H HA 0.200 4.756 4.556 -0.000 0.000 0.273 102 H C 1.854 177.157 175.328 -0.041 0.000 1.030 102 H CA 0.833 56.835 56.048 -0.076 0.000 1.156 102 H CB -0.982 29.134 29.762 0.591 0.000 1.326 102 H HN 0.579 nan 8.280 nan 0.000 0.609 103 G N 0.339 109.078 108.800 -0.102 0.000 2.625 103 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 103 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 103 G C 1.831 176.509 174.900 -0.371 0.000 1.132 103 G CA 0.533 45.569 45.100 -0.106 0.000 0.782 103 G HN 0.442 nan 8.290 nan 0.000 0.538 104 G N 0.178 108.379 108.800 -0.999 0.000 2.443 104 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 104 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 104 G C 1.419 175.639 174.900 -1.133 0.000 1.131 104 G CA 0.413 44.565 45.100 -1.580 0.000 0.775 104 G HN 0.539 nan 8.290 nan 0.000 0.547 105 W N 0.472 121.404 121.300 -0.612 0.000 2.358 105 W HA -0.035 4.625 4.660 -0.000 0.000 0.303 105 W C 2.563 178.913 176.519 -0.283 0.000 1.208 105 W CA 0.590 57.729 57.345 -0.342 0.000 1.274 105 W CB -0.599 28.617 29.460 -0.407 0.000 1.138 105 W HN -0.006 nan 8.180 nan 0.000 0.515 106 V N 0.972 120.893 119.914 0.012 0.000 2.295 106 V HA -0.334 3.786 4.120 -0.000 0.000 0.246 106 V C 2.104 178.225 176.094 0.046 0.000 1.049 106 V CA 1.932 64.252 62.300 0.033 0.000 1.024 106 V CB -1.240 30.525 31.823 -0.097 0.000 0.648 106 V HN 0.252 nan 8.190 nan 0.000 0.447 107 L N -0.172 121.033 121.223 -0.030 0.000 2.042 107 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 107 L C 2.299 179.199 176.870 0.051 0.000 1.076 107 L CA 1.646 56.497 54.840 0.018 0.000 0.749 107 L CB -0.129 41.900 42.059 -0.050 0.000 0.893 107 L HN 0.169 nan 8.230 nan 0.000 0.432 108 V N -0.521 119.406 119.914 0.023 0.000 2.591 108 V HA -0.178 3.941 4.120 -0.000 0.000 0.249 108 V C 2.357 178.508 176.094 0.095 0.000 1.053 108 V CA 1.632 63.976 62.300 0.073 0.000 1.068 108 V CB -0.310 31.578 31.823 0.108 0.000 0.689 108 V HN 0.469 nan 8.190 nan 0.000 0.462 109 E N 0.204 120.478 120.200 0.124 0.000 2.216 109 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 109 E C 1.848 178.541 176.600 0.155 0.000 0.988 109 E CA 0.577 57.081 56.400 0.173 0.000 0.834 109 E CB -0.156 29.721 29.700 0.294 0.000 0.772 109 E HN 0.395 nan 8.360 nan 0.000 0.479 110 L N 0.174 121.489 121.223 0.153 0.000 2.056 110 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 110 L C 1.968 178.943 176.870 0.176 0.000 1.078 110 L CA 1.490 56.440 54.840 0.182 0.000 0.749 110 L CB -0.489 41.697 42.059 0.212 0.000 0.901 110 L HN 0.250 nan 8.230 nan 0.000 0.433 111 L N -0.628 120.671 121.223 0.126 0.000 2.042 111 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 111 L C 2.562 179.455 176.870 0.039 0.000 1.076 111 L CA 1.579 56.454 54.840 0.058 0.000 0.749 111 L CB -0.487 41.587 42.059 0.025 0.000 0.893 111 L HN 0.356 nan 8.230 nan 0.000 0.432 112 E N -0.215 120.019 120.200 0.058 0.000 2.028 112 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 112 E C 2.228 178.862 176.600 0.057 0.000 0.988 112 E CA 1.361 57.789 56.400 0.048 0.000 0.799 112 E CB 0.006 29.748 29.700 0.069 0.000 0.755 112 E HN 0.369 nan 8.360 nan 0.000 0.447 113 Q N -0.251 119.600 119.800 0.084 0.000 2.020 113 Q HA -0.036 4.304 4.340 -0.000 0.000 0.198 113 Q C 2.250 178.299 176.000 0.083 0.000 0.974 113 Q CA 1.428 57.282 55.803 0.084 0.000 0.829 113 Q CB -0.332 28.467 28.738 0.102 0.000 0.894 113 Q HN 0.384 nan 8.270 nan 0.000 0.433 114 A N 0.780 123.667 122.820 0.112 0.000 2.014 114 A HA 0.212 4.532 4.320 -0.000 0.000 0.218 114 A C 1.135 178.743 177.584 0.041 0.000 1.163 114 A CA 1.158 53.265 52.037 0.118 0.000 0.652 114 A CB -0.717 18.428 19.000 0.242 0.000 0.808 114 A HN 0.467 nan 8.150 nan 0.000 0.449 115 G N -1.332 107.476 108.800 0.013 0.000 2.819 115 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.682 115 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.682 115 G C -1.298 173.562 174.900 -0.067 0.000 1.481 115 G CA -0.159 44.928 45.100 -0.023 0.000 0.904 115 G HN 0.223 nan 8.290 nan 0.000 0.563 116 P HA 0.022 nan 4.420 nan 0.000 0.233 116 P C 1.057 178.297 177.300 -0.099 0.000 1.167 116 P CA 1.424 64.467 63.100 -0.096 0.000 0.770 116 P CB 0.212 31.863 31.700 -0.081 0.000 0.837 117 E N -0.225 119.928 120.200 -0.078 0.000 2.086 117 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 117 E C 2.384 178.928 176.600 -0.093 0.000 0.975 117 E CA 0.642 57.001 56.400 -0.070 0.000 0.813 117 E CB -0.154 29.522 29.700 -0.041 0.000 0.768 117 E HN 0.134 nan 8.360 nan 0.000 0.457 118 R N 0.288 120.726 120.500 -0.104 0.000 2.055 118 R HA 0.128 4.468 4.340 -0.000 0.000 0.228 118 R C 0.420 176.467 176.300 -0.422 0.000 1.143 118 R CA 1.115 57.125 56.100 -0.150 0.000 0.945 118 R CB 0.107 30.389 30.300 -0.030 0.000 0.841 118 R HN -0.007 nan 8.270 nan 0.000 0.429 119 A N 1.583 124.114 122.820 -0.482 0.000 2.644 119 A HA 0.306 4.626 4.320 -0.000 0.000 0.343 119 A C -2.111 175.294 177.584 -0.298 0.000 1.324 119 A CA -1.412 50.241 52.037 -0.641 0.000 0.846 119 A CB 0.881 19.443 19.000 -0.731 0.000 1.128 119 A HN 0.068 nan 8.150 nan 0.000 0.484 120 P HA 0.003 nan 4.420 nan 0.000 0.227 120 P C 0.336 177.561 177.300 -0.125 0.000 1.161 120 P CA 0.852 63.860 63.100 -0.153 0.000 0.788 120 P CB 0.466 32.084 31.700 -0.136 0.000 0.822 121 R N -1.713 118.727 120.500 -0.100 0.000 2.831 121 R HA 0.728 5.068 4.340 -0.000 0.000 0.266 121 R C -0.574 175.793 176.300 0.112 0.000 1.051 121 R CA -0.780 55.317 56.100 -0.006 0.000 0.943 121 R CB 1.883 32.121 30.300 -0.103 0.000 1.228 121 R HN -0.064 nan 8.270 nan 0.000 0.467 122 G N 0.748 109.717 108.800 0.282 0.000 2.759 122 G HA2 0.566 4.526 3.960 -0.000 0.000 0.297 122 G HA3 0.566 4.526 3.960 -0.000 0.000 0.297 122 G C -1.319 173.726 174.900 0.242 0.000 1.434 122 G CA -0.558 44.681 45.100 0.231 0.000 0.980 122 G HN 0.323 nan 8.290 nan 0.000 0.531 123 I N 2.285 122.917 120.570 0.104 0.000 2.378 123 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 123 I C 0.048 176.192 176.117 0.045 0.000 0.992 123 I CA -0.948 60.348 61.300 -0.007 0.000 1.154 123 I CB 1.879 39.802 38.000 -0.129 0.000 1.315 123 I HN 0.485 nan 8.210 nan 0.000 0.448 124 I N 3.685 124.313 120.570 0.096 0.000 2.404 124 I HA 0.572 4.742 4.170 -0.000 0.000 0.293 124 I C -0.773 175.456 176.117 0.187 0.000 0.992 124 I CA -0.662 60.703 61.300 0.109 0.000 1.149 124 I CB 1.699 39.809 38.000 0.182 0.000 1.315 124 I HN 0.481 nan 8.210 nan 0.000 0.446 125 M N 4.609 124.274 119.600 0.108 0.000 2.268 125 M HA 0.259 4.739 4.480 -0.000 0.000 0.344 125 M C -0.287 176.061 176.300 0.081 0.000 1.106 125 M CA -0.367 55.004 55.300 0.119 0.000 1.010 125 M CB 1.206 33.853 32.600 0.079 0.000 1.649 125 M HN 0.721 nan 8.290 nan 0.000 0.443 126 D N 2.861 123.381 120.400 0.200 0.000 3.091 126 D HA -0.210 4.429 4.640 -0.000 0.000 0.215 126 D C -1.903 174.459 176.300 0.103 0.000 1.214 126 D CA 1.190 55.280 54.000 0.150 0.000 0.870 126 D CB -0.030 40.695 40.800 -0.125 0.000 0.874 126 D HN 0.543 nan 8.370 nan 0.000 0.393 127 W N 5.022 126.315 121.300 -0.012 0.000 2.830 127 W HA 0.419 5.078 4.660 -0.000 0.000 0.335 127 W C -1.125 175.224 176.519 -0.284 0.000 1.043 127 W CA -1.169 55.983 57.345 -0.321 0.000 1.239 127 W CB 0.404 29.583 29.460 -0.468 0.000 1.378 127 W HN 0.135 nan 8.180 nan 0.000 0.456 128 L N 7.944 129.067 121.223 -0.166 0.000 2.638 128 L HA -0.080 4.260 4.340 -0.000 0.000 0.273 128 L C 1.646 178.297 176.870 -0.365 0.000 1.147 128 L CA 0.129 54.831 54.840 -0.229 0.000 0.941 128 L CB 0.351 42.346 42.059 -0.108 0.000 1.251 128 L HN 0.442 nan 8.230 nan 0.000 0.479 129 M N 1.802 121.131 119.600 -0.451 0.000 2.319 129 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 129 M C 0.387 176.518 176.300 -0.282 0.000 1.068 129 M CA 0.843 55.766 55.300 -0.628 0.000 1.118 129 M CB -0.499 31.630 32.600 -0.785 0.000 1.395 129 M HN 0.580 nan 8.290 nan 0.000 0.435 130 W N 0.681 121.923 121.300 -0.096 0.000 2.332 130 W HA 0.721 5.381 4.660 -0.000 0.000 0.351 130 W C -0.116 176.390 176.519 -0.023 0.000 1.195 130 W CA -2.498 54.812 57.345 -0.059 0.000 1.334 130 W CB -0.544 28.902 29.460 -0.023 0.000 1.206 130 W HN 0.041 nan 8.180 nan 0.000 0.637 131 A N 2.820 125.776 122.820 0.227 0.000 2.462 131 A HA 0.444 4.764 4.320 -0.000 0.000 0.243 131 A C -2.100 175.399 177.584 -0.143 0.000 1.076 131 A CA -1.157 50.883 52.037 0.006 0.000 0.773 131 A CB -1.047 17.979 19.000 0.043 0.000 1.010 131 A HN 0.521 nan 8.150 nan 0.000 0.493 132 P HA 0.028 nan 4.420 nan 0.000 0.261 132 P C -0.245 176.987 177.300 -0.114 0.000 1.183 132 P CA 0.332 63.368 63.100 -0.106 0.000 0.761 132 P CB 0.325 31.970 31.700 -0.092 0.000 0.785 133 K N 5.436 125.762 120.400 -0.125 0.000 2.138 133 K HA 0.125 4.445 4.320 -0.000 0.000 0.251 133 K C -1.575 174.989 176.600 -0.060 0.000 1.015 133 K CA -1.610 54.569 56.287 -0.181 0.000 0.917 133 K CB -0.372 31.970 32.500 -0.263 0.000 1.021 133 K HN 0.185 nan 8.250 nan 0.000 0.485 134 P HA -0.182 nan 4.420 nan 0.000 0.216 134 P C 0.412 177.695 177.300 -0.029 0.000 1.153 134 P CA 1.444 64.509 63.100 -0.057 0.000 0.858 134 P CB 0.243 31.905 31.700 -0.063 0.000 0.789 135 D N -1.719 118.680 120.400 -0.001 0.000 2.092 135 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 135 D C 1.644 177.989 176.300 0.075 0.000 0.994 135 D CA 1.060 55.077 54.000 0.027 0.000 0.828 135 D CB -1.025 39.802 40.800 0.045 0.000 0.963 135 D HN 0.082 nan 8.370 nan 0.000 0.450 136 F N 1.209 121.144 119.950 -0.025 0.000 2.146 136 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 136 F C 2.153 177.943 175.800 -0.017 0.000 1.096 136 F CA 1.260 59.262 58.000 0.003 0.000 1.275 136 F CB -0.573 38.460 39.000 0.055 0.000 1.008 136 F HN -0.055 nan 8.300 nan 0.000 0.480 137 A N 0.344 123.093 122.820 -0.118 0.000 1.892 137 A HA -0.300 4.019 4.320 -0.000 0.000 0.218 137 A C 2.190 179.650 177.584 -0.206 0.000 1.188 137 A CA 2.193 54.105 52.037 -0.208 0.000 0.631 137 A CB -0.919 18.014 19.000 -0.112 0.000 0.822 137 A HN 0.384 nan 8.150 nan 0.000 0.447 138 K N 0.442 120.761 120.400 -0.136 0.000 2.103 138 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 138 K C 2.055 178.565 176.600 -0.149 0.000 1.048 138 K CA 2.124 58.340 56.287 -0.118 0.000 0.930 138 K CB -0.520 31.931 32.500 -0.081 0.000 0.716 138 K HN 0.374 nan 8.250 nan 0.000 0.444 139 S N 0.550 116.138 115.700 -0.188 0.000 2.368 139 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 139 S C 1.801 176.265 174.600 -0.226 0.000 1.030 139 S CA 1.408 59.489 58.200 -0.197 0.000 0.999 139 S CB -0.326 62.772 63.200 -0.170 0.000 0.844 139 S HN 0.263 nan 8.310 nan 0.000 0.459 140 L N 1.031 122.045 121.223 -0.348 0.000 2.046 140 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 140 L C 2.717 179.500 176.870 -0.145 0.000 1.077 140 L CA 1.149 55.827 54.840 -0.269 0.000 0.747 140 L CB -1.207 40.633 42.059 -0.364 0.000 0.896 140 L HN 0.279 nan 8.230 nan 0.000 0.432 141 T N 0.179 114.649 114.554 -0.141 0.000 2.635 141 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 141 T C 1.867 176.533 174.700 -0.057 0.000 1.040 141 T CA 1.447 63.494 62.100 -0.088 0.000 1.156 141 T CB -0.249 68.566 68.868 -0.088 0.000 0.863 141 T HN 0.027 nan 8.240 nan 0.000 0.430 142 L N 0.643 121.821 121.223 -0.074 0.000 2.012 142 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 142 L C 2.428 179.299 176.870 0.003 0.000 1.073 142 L CA 1.412 56.215 54.840 -0.061 0.000 0.748 142 L CB -1.152 40.843 42.059 -0.106 0.000 0.891 142 L HN 0.281 nan 8.230 nan 0.000 0.431 143 L N -0.824 120.407 121.223 0.013 0.000 2.043 143 L HA -0.308 4.032 4.340 -0.000 0.000 0.212 143 L C 2.415 179.430 176.870 0.243 0.000 1.075 143 L CA 1.507 56.429 54.840 0.137 0.000 0.752 143 L CB -0.436 41.690 42.059 0.113 0.000 0.891 143 L HN 0.293 nan 8.230 nan 0.000 0.432 144 K N -0.930 119.552 120.400 0.138 0.000 2.365 144 K HA -0.092 4.228 4.320 -0.000 0.000 0.199 144 K C 0.450 177.205 176.600 0.258 0.000 1.045 144 K CA 0.189 56.580 56.287 0.173 0.000 0.962 144 K CB -0.120 32.406 32.500 0.043 0.000 0.759 144 K HN 0.152 nan 8.250 nan 0.000 0.469 145 D N 1.369 121.858 120.400 0.148 0.000 2.316 145 D HA 0.034 4.674 4.640 -0.000 0.000 0.245 145 D C -1.707 174.533 176.300 -0.101 0.000 1.171 145 D CA -2.460 51.560 54.000 0.033 0.000 0.856 145 D CB 1.414 42.208 40.800 -0.009 0.000 1.090 145 D HN -0.086 nan 8.370 nan 0.000 0.476 146 P HA -0.093 nan 4.420 nan 0.000 0.228 146 P C 0.600 177.789 177.300 -0.184 0.000 1.151 146 P CA 0.717 63.431 63.100 -0.644 0.000 0.770 146 P CB 0.619 32.031 31.700 -0.480 0.000 0.786 147 E N -0.126 120.001 120.200 -0.121 0.000 2.340 147 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 147 E C 1.372 177.881 176.600 -0.152 0.000 0.996 147 E CA 0.524 56.861 56.400 -0.105 0.000 0.869 147 E CB 0.183 29.832 29.700 -0.085 0.000 0.835 147 E HN 0.412 nan 8.360 nan 0.000 0.493 148 R N 0.356 120.769 120.500 -0.144 0.000 2.590 148 R HA 0.119 4.458 4.340 -0.000 0.000 0.410 148 R C 1.648 177.812 176.300 -0.227 0.000 1.010 148 R CA -0.240 55.738 56.100 -0.203 0.000 1.155 148 R CB 0.075 30.291 30.300 -0.141 0.000 1.455 148 R HN 0.182 nan 8.270 nan 0.000 0.567 149 W N 1.350 122.521 121.300 -0.214 0.000 2.363 149 W HA -0.093 4.567 4.660 -0.000 0.000 0.296 149 W C 1.235 177.565 176.519 -0.316 0.000 1.212 149 W CA 0.684 57.926 57.345 -0.172 0.000 1.260 149 W CB -0.484 28.973 29.460 -0.006 0.000 1.131 149 W HN 0.030 nan 8.180 nan 0.000 0.530 150 R N 1.354 121.082 120.500 -1.286 0.000 2.073 150 R HA -0.157 4.183 4.340 -0.000 0.000 0.229 150 R C 2.485 178.144 176.300 -1.067 0.000 1.120 150 R CA 1.821 57.057 56.100 -1.440 0.000 0.967 150 R CB -0.594 28.736 30.300 -1.617 0.000 0.862 150 R HN 0.229 nan 8.270 nan 0.000 0.436 151 E N -0.592 119.190 120.200 -0.697 0.000 2.118 151 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 151 E C 1.715 178.075 176.600 -0.399 0.000 0.992 151 E CA 1.465 57.611 56.400 -0.424 0.000 0.804 151 E CB -0.260 29.273 29.700 -0.278 0.000 0.741 151 E HN 0.525 nan 8.360 nan 0.000 0.458 152 G N 0.344 108.909 108.800 -0.391 0.000 2.459 152 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.217 152 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.217 152 G C 1.754 176.360 174.900 -0.489 0.000 1.183 152 G CA 1.897 46.801 45.100 -0.327 0.000 0.776 152 G HN 0.498 nan 8.290 nan 0.000 0.552 153 T N -1.748 112.360 114.554 -0.745 0.000 2.788 153 T HA -0.139 4.210 4.350 -0.000 0.000 0.268 153 T C 1.996 175.903 174.700 -1.321 0.000 1.044 153 T CA 1.756 63.153 62.100 -1.172 0.000 1.139 153 T CB -0.706 67.229 68.868 -1.555 0.000 0.867 153 T HN 0.575 nan 8.240 nan 0.000 0.454 154 H N 0.644 119.148 119.070 -0.944 0.000 2.423 154 H HA 0.141 4.696 4.556 -0.000 0.000 0.297 154 H C 2.700 177.781 175.328 -0.411 0.000 1.075 154 H CA 0.417 56.070 56.048 -0.658 0.000 1.342 154 H CB -0.338 29.195 29.762 -0.381 0.000 1.395 154 H HN 0.538 nan 8.280 nan 0.000 0.530 155 G N 0.608 109.248 108.800 -0.268 0.000 2.408 155 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 155 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 155 G C 1.622 176.364 174.900 -0.264 0.000 1.150 155 G CA 0.425 45.403 45.100 -0.204 0.000 0.776 155 G HN 0.222 nan 8.290 nan 0.000 0.542 156 L N -0.363 120.580 121.223 -0.468 0.000 2.056 156 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 156 L C 2.700 179.167 176.870 -0.672 0.000 1.078 156 L CA 0.603 54.969 54.840 -0.791 0.000 0.749 156 L CB -0.435 40.945 42.059 -1.132 0.000 0.901 156 L HN 0.075 nan 8.230 nan 0.000 0.433 157 F N 0.500 120.196 119.950 -0.422 0.000 2.202 157 F HA -0.224 4.303 4.527 -0.000 0.000 0.301 157 F C 2.322 178.158 175.800 0.061 0.000 1.082 157 F CA 0.742 58.735 58.000 -0.011 0.000 1.313 157 F CB -1.164 37.890 39.000 0.091 0.000 1.024 157 F HN 0.169 nan 8.300 nan 0.000 0.495 158 D N 0.289 120.778 120.400 0.147 0.000 2.087 158 D HA -0.144 4.496 4.640 -0.000 0.000 0.192 158 D C 2.622 178.997 176.300 0.125 0.000 0.993 158 D CA 1.335 55.399 54.000 0.106 0.000 0.828 158 D CB -0.719 40.096 40.800 0.026 0.000 0.968 158 D HN 0.053 nan 8.370 nan 0.000 0.448 159 V N 0.508 120.454 119.914 0.052 0.000 2.287 159 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 159 V C 2.314 178.579 176.094 0.285 0.000 1.053 159 V CA 1.446 63.807 62.300 0.102 0.000 1.027 159 V CB -0.553 31.281 31.823 0.020 0.000 0.646 159 V HN 0.278 nan 8.190 nan 0.000 0.447 160 W N -0.246 121.183 121.300 0.215 0.000 2.358 160 W HA -0.062 4.597 4.660 -0.000 0.000 0.303 160 W C 2.260 178.979 176.519 0.333 0.000 1.208 160 W CA 0.801 58.317 57.345 0.284 0.000 1.274 160 W CB -1.204 28.539 29.460 0.471 0.000 1.138 160 W HN 0.245 nan 8.180 nan 0.000 0.515 161 L N -0.177 121.362 121.223 0.526 0.000 2.395 161 L HA -0.089 4.251 4.340 -0.000 0.000 0.218 161 L C 0.665 177.762 176.870 0.379 0.000 1.130 161 L CA 1.006 56.091 54.840 0.409 0.000 0.826 161 L CB -0.735 41.515 42.059 0.319 0.000 0.941 161 L HN -0.085 nan 8.230 nan 0.000 0.451 162 D N 0.714 121.303 120.400 0.316 0.000 2.701 162 D HA -0.203 4.437 4.640 -0.000 0.000 0.235 162 D C 1.044 177.418 176.300 0.122 0.000 1.155 162 D CA 0.956 55.108 54.000 0.254 0.000 0.649 162 D CB -0.965 40.031 40.800 0.327 0.000 1.050 162 D HN 0.571 nan 8.370 nan 0.000 0.425 163 G N -0.388 108.449 108.800 0.063 0.000 2.143 163 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 163 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 163 G C 0.104 174.901 174.900 -0.171 0.000 0.991 163 G CA 0.374 45.432 45.100 -0.071 0.000 0.689 163 G HN 0.668 nan 8.290 nan 0.000 0.522 164 H N -0.235 118.890 119.070 0.092 0.000 2.492 164 H HA 0.426 4.982 4.556 -0.000 0.000 0.345 164 H C -0.713 174.662 175.328 0.079 0.000 1.136 164 H CA -0.521 55.576 56.048 0.082 0.000 1.202 164 H CB 1.967 31.785 29.762 0.092 0.000 1.524 164 H HN 0.140 nan 8.280 nan 0.000 0.506 165 D N 2.201 122.709 120.400 0.179 0.000 2.896 165 D HA -0.003 4.637 4.640 -0.000 0.000 0.240 165 D C -0.122 176.249 176.300 0.118 0.000 1.193 165 D CA -0.309 53.764 54.000 0.122 0.000 0.983 165 D CB -0.159 40.690 40.800 0.081 0.000 1.074 165 D HN 0.368 nan 8.370 nan 0.000 0.496 166 E N 1.138 121.420 120.200 0.136 0.000 2.070 166 E HA 0.069 4.418 4.350 -0.000 0.000 0.282 166 E C 1.222 177.863 176.600 0.069 0.000 1.104 166 E CA -0.123 56.330 56.400 0.088 0.000 0.876 166 E CB 0.784 30.535 29.700 0.086 0.000 1.055 166 E HN 0.167 nan 8.360 nan 0.000 0.401 167 K N 3.636 124.064 120.400 0.046 0.000 2.044 167 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 167 K C 1.475 178.111 176.600 0.061 0.000 1.049 167 K CA 1.644 57.959 56.287 0.046 0.000 0.927 167 K CB 0.163 32.675 32.500 0.020 0.000 0.713 167 K HN 0.404 nan 8.250 nan 0.000 0.443 168 R N -0.412 120.106 120.500 0.030 0.000 2.093 168 R HA -0.029 4.311 4.340 -0.000 0.000 0.224 168 R C 2.202 178.559 176.300 0.094 0.000 1.101 168 R CA 1.126 57.261 56.100 0.058 0.000 0.979 168 R CB -0.033 30.242 30.300 -0.041 0.000 0.877 168 R HN 0.052 nan 8.270 nan 0.000 0.441 169 V N 0.912 120.854 119.914 0.047 0.000 2.667 169 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 169 V C 2.140 178.247 176.094 0.020 0.000 1.065 169 V CA 1.490 63.794 62.300 0.007 0.000 1.083 169 V CB -0.471 31.398 31.823 0.075 0.000 0.692 169 V HN 0.251 nan 8.190 nan 0.000 0.468 170 R N -0.526 120.014 120.500 0.066 0.000 2.092 170 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 170 R C 2.360 178.681 176.300 0.036 0.000 1.119 170 R CA 1.625 57.753 56.100 0.047 0.000 0.970 170 R CB -0.433 29.913 30.300 0.075 0.000 0.864 170 R HN 0.616 nan 8.270 nan 0.000 0.440 171 H N -0.217 118.859 119.070 0.011 0.000 2.353 171 H HA -0.169 4.387 4.556 -0.000 0.000 0.300 171 H C 2.065 177.399 175.328 0.011 0.000 1.090 171 H CA 2.147 58.208 56.048 0.021 0.000 1.327 171 H CB -0.068 29.721 29.762 0.046 0.000 1.383 171 H HN 0.250 nan 8.280 nan 0.000 0.508 172 H N -0.134 118.895 119.070 -0.068 0.000 2.293 172 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 172 H C 2.215 177.420 175.328 -0.205 0.000 1.082 172 H CA 2.174 58.122 56.048 -0.167 0.000 1.308 172 H CB -0.374 29.220 29.762 -0.280 0.000 1.375 172 H HN 0.368 nan 8.280 nan 0.000 0.495 173 L N -0.453 120.564 121.223 -0.342 0.000 2.056 173 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 173 L C 2.258 178.914 176.870 -0.356 0.000 1.078 173 L CA 1.048 55.549 54.840 -0.565 0.000 0.749 173 L CB -0.247 41.313 42.059 -0.831 0.000 0.901 173 L HN 0.304 nan 8.230 nan 0.000 0.433 174 L N -1.373 119.733 121.223 -0.195 0.000 2.416 174 L HA 0.012 4.351 4.340 -0.000 0.000 0.216 174 L C 2.164 179.003 176.870 -0.051 0.000 1.098 174 L CA 0.221 55.038 54.840 -0.038 0.000 0.840 174 L CB 0.091 42.147 42.059 -0.005 0.000 0.981 174 L HN 0.188 nan 8.230 nan 0.000 0.462 175 E N 0.360 120.443 120.200 -0.195 0.000 2.378 175 E HA -0.044 4.305 4.350 -0.000 0.000 0.200 175 E C 1.768 178.270 176.600 -0.163 0.000 0.882 175 E CA 0.529 56.790 56.400 -0.233 0.000 1.061 175 E CB 0.325 29.697 29.700 -0.548 0.000 1.049 175 E HN 0.240 nan 8.360 nan 0.000 0.494 176 E N -0.268 119.795 120.200 -0.228 0.000 2.285 176 E HA 0.044 4.394 4.350 -0.000 0.000 0.194 176 E C 1.370 177.980 176.600 0.018 0.000 0.997 176 E CA 0.610 56.949 56.400 -0.101 0.000 0.845 176 E CB 0.128 29.781 29.700 -0.078 0.000 0.782 176 E HN 0.285 nan 8.360 nan 0.000 0.491 177 M N -0.137 119.463 119.600 -0.000 0.000 2.371 177 M HA 0.196 4.676 4.480 -0.000 0.000 0.246 177 M C 1.911 178.499 176.300 0.480 0.000 1.103 177 M CA -0.120 55.365 55.300 0.309 0.000 1.010 177 M CB 0.520 33.285 32.600 0.275 0.000 1.457 177 M HN 0.084 nan 8.290 nan 0.000 0.486 178 A N 0.929 123.918 122.820 0.282 0.000 1.902 178 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 178 A C 1.613 179.371 177.584 0.290 0.000 1.181 178 A CA 1.725 53.925 52.037 0.272 0.000 0.623 178 A CB -0.426 18.662 19.000 0.147 0.000 0.818 178 A HN 0.386 nan 8.150 nan 0.000 0.443 179 D N -1.570 118.949 120.400 0.199 0.000 2.312 179 D HA -0.022 4.617 4.640 -0.000 0.000 0.211 179 D C -0.385 175.949 176.300 0.057 0.000 0.964 179 D CA 0.480 54.523 54.000 0.072 0.000 0.877 179 D CB -0.216 40.535 40.800 -0.081 0.000 0.924 179 D HN 0.545 nan 8.370 nan 0.000 0.515 180 Y N 1.073 121.516 120.300 0.239 0.000 2.480 180 Y HA 0.352 4.902 4.550 -0.000 0.000 0.341 180 Y C 1.487 177.593 175.900 0.343 0.000 1.031 180 Y CA -0.260 57.966 58.100 0.211 0.000 1.295 180 Y CB 0.974 39.531 38.460 0.161 0.000 1.162 180 Y HN -0.206 nan 8.280 nan 0.000 0.523 181 G N 1.487 110.424 108.800 0.228 0.000 2.543 181 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.267 181 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.267 181 G C 0.135 174.810 174.900 -0.374 0.000 1.406 181 G CA -0.385 44.715 45.100 0.001 0.000 1.048 181 G HN 0.668 nan 8.290 nan 0.000 0.548 182 Y N -0.327 119.372 120.300 -1.001 0.000 2.421 182 Y HA -0.069 4.480 4.550 -0.000 0.000 0.292 182 Y C 2.266 177.925 175.900 -0.400 0.000 1.136 182 Y CA 1.829 59.282 58.100 -1.079 0.000 1.255 182 Y CB -0.196 37.536 38.460 -1.213 0.000 0.991 182 Y HN 0.558 nan 8.280 nan 0.000 0.552 183 D N -0.939 119.231 120.400 -0.383 0.000 2.144 183 D HA -0.230 4.409 4.640 -0.000 0.000 0.199 183 D C 2.365 178.513 176.300 -0.254 0.000 0.984 183 D CA 1.633 55.441 54.000 -0.320 0.000 0.834 183 D CB -0.513 40.214 40.800 -0.121 0.000 0.955 183 D HN 0.425 nan 8.370 nan 0.000 0.465 184 c N -1.091 117.405 118.600 -0.174 0.000 2.543 184 c HA 0.038 4.607 4.570 -0.000 0.000 0.281 184 c C 2.450 176.411 174.090 -0.216 0.000 1.276 184 c CA 0.307 56.554 56.329 -0.136 0.000 1.700 184 c CB -1.685 40.723 42.510 -0.170 0.000 2.093 184 c HN 0.588 nan 8.230 nan 0.000 0.488 185 W N 0.921 122.145 121.300 -0.127 0.000 2.363 185 W HA 0.075 4.735 4.660 -0.000 0.000 0.296 185 W C 2.578 179.002 176.519 -0.158 0.000 1.212 185 W CA 1.222 58.535 57.345 -0.052 0.000 1.260 185 W CB -0.747 28.759 29.460 0.077 0.000 1.131 185 W HN 0.529 nan 8.180 nan 0.000 0.530 186 G N 0.223 108.910 108.800 -0.188 0.000 2.418 186 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 186 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 186 G C 1.466 176.169 174.900 -0.328 0.000 1.158 186 G CA 1.133 46.026 45.100 -0.345 0.000 0.771 186 G HN 0.219 nan 8.290 nan 0.000 0.545 187 R N 0.837 121.091 120.500 -0.410 0.000 2.081 187 R HA -0.114 4.226 4.340 -0.000 0.000 0.235 187 R C 2.923 178.779 176.300 -0.740 0.000 1.131 187 R CA 2.040 57.843 56.100 -0.495 0.000 0.960 187 R CB -0.318 29.711 30.300 -0.452 0.000 0.856 187 R HN 0.478 nan 8.270 nan 0.000 0.436 188 S N -0.630 114.627 115.700 -0.739 0.000 2.368 188 S HA -0.068 4.401 4.470 -0.000 0.000 0.225 188 S C 2.165 176.445 174.600 -0.532 0.000 1.030 188 S CA 1.001 58.625 58.200 -0.960 0.000 0.999 188 S CB -0.893 62.052 63.200 -0.425 0.000 0.844 188 S HN 0.522 nan 8.310 nan 0.000 0.459 189 G N 1.953 110.602 108.800 -0.252 0.000 2.440 189 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 189 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 189 G C 1.729 176.500 174.900 -0.214 0.000 1.154 189 G CA 0.638 45.640 45.100 -0.163 0.000 0.767 189 G HN 0.530 nan 8.290 nan 0.000 0.552 190 R N -0.388 119.958 120.500 -0.257 0.000 2.066 190 R HA 0.009 4.348 4.340 -0.000 0.000 0.232 190 R C 2.707 178.846 176.300 -0.268 0.000 1.131 190 R CA 1.162 57.124 56.100 -0.231 0.000 0.955 190 R CB -0.573 29.590 30.300 -0.229 0.000 0.851 190 R HN 0.304 nan 8.270 nan 0.000 0.432 191 V N 1.413 121.088 119.914 -0.399 0.000 2.307 191 V HA -0.217 3.902 4.120 -0.000 0.000 0.245 191 V C 2.295 178.185 176.094 -0.341 0.000 1.045 191 V CA 1.635 63.706 62.300 -0.381 0.000 1.024 191 V CB -0.343 31.151 31.823 -0.547 0.000 0.651 191 V HN 0.261 nan 8.190 nan 0.000 0.449 192 I N 0.079 120.433 120.570 -0.360 0.000 2.163 192 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 192 I C 2.613 178.671 176.117 -0.099 0.000 1.085 192 I CA 2.158 63.305 61.300 -0.254 0.000 1.347 192 I CB -0.325 37.582 38.000 -0.156 0.000 1.044 192 I HN 0.436 nan 8.210 nan 0.000 0.408 193 E N 1.048 121.206 120.200 -0.069 0.000 2.077 193 E HA -0.318 4.032 4.350 -0.000 0.000 0.193 193 E C 1.752 178.339 176.600 -0.020 0.000 0.989 193 E CA 1.906 58.311 56.400 0.008 0.000 0.800 193 E CB -0.046 29.616 29.700 -0.063 0.000 0.746 193 E HN 0.451 nan 8.360 nan 0.000 0.452 194 D N -0.418 119.916 120.400 -0.110 0.000 2.178 194 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 194 D C 1.800 178.002 176.300 -0.164 0.000 0.980 194 D CA 1.426 55.359 54.000 -0.112 0.000 0.842 194 D CB -0.068 40.655 40.800 -0.129 0.000 0.948 194 D HN 0.300 nan 8.370 nan 0.000 0.472 195 A N -0.690 121.907 122.820 -0.371 0.000 1.873 195 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 195 A C 2.020 179.182 177.584 -0.705 0.000 1.186 195 A CA 1.217 52.751 52.037 -0.838 0.000 0.616 195 A CB -1.204 16.595 19.000 -2.002 0.000 0.823 195 A HN 0.426 nan 8.150 nan 0.000 0.442 196 Y N -0.058 120.065 120.300 -0.295 0.000 2.114 196 Y HA -0.100 4.449 4.550 -0.000 0.000 0.284 196 Y C 2.861 178.783 175.900 0.037 0.000 1.143 196 Y CA 1.187 59.326 58.100 0.066 0.000 1.135 196 Y CB -0.743 37.820 38.460 0.172 0.000 0.980 196 Y HN 0.355 nan 8.280 nan 0.000 0.499 197 G N 0.208 109.099 108.800 0.151 0.000 2.450 197 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.220 197 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.220 197 G C 1.621 176.559 174.900 0.063 0.000 1.130 197 G CA 1.299 46.451 45.100 0.087 0.000 0.760 197 G HN 0.476 nan 8.290 nan 0.000 0.557 198 R N -0.636 119.886 120.500 0.037 0.000 2.206 198 R HA 0.261 4.601 4.340 -0.000 0.000 0.198 198 R C 1.345 177.693 176.300 0.079 0.000 0.986 198 R CA 0.980 57.108 56.100 0.046 0.000 1.029 198 R CB -0.253 30.066 30.300 0.030 0.000 0.966 198 R HN 0.306 nan 8.270 nan 0.000 0.487 199 N N -0.277 118.481 118.700 0.097 0.000 2.205 199 N HA 0.207 4.947 4.740 -0.000 0.000 0.201 199 N C 0.587 176.207 175.510 0.182 0.000 1.128 199 N CA 0.310 53.455 53.050 0.159 0.000 0.867 199 N CB 1.550 40.187 38.487 0.250 0.000 0.996 199 N HN 0.415 nan 8.380 nan 0.000 0.503 200 G N 1.050 109.959 108.800 0.181 0.000 4.148 200 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.221 200 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.221 200 G C 0.198 175.280 174.900 0.304 0.000 1.373 200 G CA 0.786 46.003 45.100 0.196 0.000 0.940 200 G HN 0.723 nan 8.290 nan 0.000 0.610 201 S N -1.120 114.737 115.700 0.262 0.000 2.615 201 S HA 0.679 5.149 4.470 -0.000 0.000 0.268 201 S C -2.333 172.211 174.600 -0.093 0.000 1.146 201 S CA -0.041 58.293 58.200 0.225 0.000 0.818 201 S CB 1.783 65.048 63.200 0.108 0.000 1.111 201 S HN 0.118 nan 8.310 nan 0.000 0.465 202 P HA -0.058 nan 4.420 nan 0.000 0.215 202 P C 1.594 178.508 177.300 -0.642 0.000 1.153 202 P CA 1.549 64.016 63.100 -1.056 0.000 0.853 202 P CB -0.091 30.326 31.700 -2.139 0.000 0.788 203 M N -1.378 117.821 119.600 -0.668 0.000 2.080 203 M HA -0.226 4.254 4.480 -0.000 0.000 0.260 203 M C 2.364 178.529 176.300 -0.226 0.000 1.068 203 M CA 1.780 56.627 55.300 -0.756 0.000 1.109 203 M CB -0.777 31.236 32.600 -0.979 0.000 1.342 203 M HN -0.013 nan 8.290 nan 0.000 0.405 204 Q N -0.182 119.563 119.800 -0.092 0.000 2.084 204 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 204 Q C 2.036 178.081 176.000 0.076 0.000 0.978 204 Q CA 1.551 57.390 55.803 0.059 0.000 0.844 204 Q CB -0.259 28.527 28.738 0.080 0.000 0.898 204 Q HN 0.578 nan 8.270 nan 0.000 0.426 205 M N -0.346 119.279 119.600 0.041 0.000 2.086 205 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 205 M C 2.104 178.443 176.300 0.065 0.000 1.067 205 M CA 1.421 56.770 55.300 0.081 0.000 1.116 205 M CB 0.005 32.675 32.600 0.116 0.000 1.348 205 M HN 0.201 nan 8.290 nan 0.000 0.407 206 M N -0.593 119.035 119.600 0.047 0.000 2.175 206 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 206 M C 2.167 178.535 176.300 0.114 0.000 1.063 206 M CA 1.617 56.973 55.300 0.094 0.000 1.119 206 M CB -0.463 32.275 32.600 0.228 0.000 1.377 206 M HN 0.456 nan 8.290 nan 0.000 0.415 207 A N 0.173 123.150 122.820 0.261 0.000 2.066 207 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 207 A C 1.510 179.189 177.584 0.157 0.000 1.157 207 A CA 1.242 53.446 52.037 0.279 0.000 0.670 207 A CB -0.481 18.702 19.000 0.305 0.000 0.804 207 A HN 0.438 nan 8.150 nan 0.000 0.453 208 N N -0.093 118.671 118.700 0.107 0.000 2.383 208 N HA 0.158 4.898 4.740 -0.000 0.000 0.192 208 N C -0.062 175.469 175.510 0.036 0.000 1.141 208 N CA 0.036 53.134 53.050 0.081 0.000 0.851 208 N CB -0.240 38.301 38.487 0.090 0.000 0.976 208 N HN 0.441 nan 8.380 nan 0.000 0.465 209 L N 0.709 121.922 121.223 -0.018 0.000 2.490 209 L HA -0.037 4.303 4.340 -0.000 0.000 0.274 209 L C 1.696 178.537 176.870 -0.047 0.000 1.201 209 L CA 0.028 54.835 54.840 -0.055 0.000 0.869 209 L CB 0.464 42.430 42.059 -0.154 0.000 1.123 209 L HN 0.099 nan 8.230 nan 0.000 0.484 210 T N 1.396 115.936 114.554 -0.023 0.000 2.635 210 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 210 T C 0.718 175.392 174.700 -0.044 0.000 1.040 210 T CA 1.354 63.443 62.100 -0.018 0.000 1.156 210 T CB -0.015 68.850 68.868 -0.005 0.000 0.863 210 T HN 0.315 nan 8.240 nan 0.000 0.430 211 K N 3.475 123.832 120.400 -0.071 0.000 2.414 211 K HA 0.275 4.594 4.320 -0.000 0.000 0.251 211 K C -0.017 176.467 176.600 -0.192 0.000 1.037 211 K CA -0.163 56.063 56.287 -0.101 0.000 0.980 211 K CB 1.010 33.464 32.500 -0.077 0.000 1.280 211 K HN 0.475 nan 8.250 nan 0.000 0.451 212 T N 1.104 115.490 114.554 -0.281 0.000 2.860 212 T HA 0.454 4.803 4.350 -0.000 0.000 0.299 212 T C 0.454 174.881 174.700 -0.455 0.000 1.045 212 T CA -0.563 61.177 62.100 -0.599 0.000 1.071 212 T CB 1.127 69.449 68.868 -0.910 0.000 0.985 212 T HN 0.717 nan 8.240 nan 0.000 0.537 213 R N -0.355 119.835 120.500 -0.516 0.000 2.741 213 R HA 0.449 4.789 4.340 -0.000 0.000 0.276 213 R C -3.561 172.758 176.300 0.032 0.000 1.028 213 R CA -2.138 53.861 56.100 -0.169 0.000 0.865 213 R CB -0.179 30.041 30.300 -0.135 0.000 1.268 213 R HN 0.311 nan 8.270 nan 0.000 0.475 214 P HA 0.115 nan 4.420 nan 0.000 0.258 214 P C -0.740 176.766 177.300 0.344 0.000 1.187 214 P CA 0.475 63.697 63.100 0.202 0.000 0.767 214 P CB 0.219 31.847 31.700 -0.121 0.000 0.770 215 I N 3.514 124.417 120.570 0.554 0.000 2.545 215 I HA 0.480 4.650 4.170 -0.000 0.000 0.292 215 I C 0.352 176.677 176.117 0.347 0.000 1.040 215 I CA -0.962 60.655 61.300 0.527 0.000 1.068 215 I CB 2.746 41.097 38.000 0.585 0.000 1.251 215 I HN 0.172 nan 8.210 nan 0.000 0.424 216 R N 4.401 124.994 120.500 0.155 0.000 2.534 216 R HA 0.382 4.722 4.340 -0.000 0.000 0.301 216 R C -1.067 175.216 176.300 -0.029 0.000 0.961 216 R CA -0.601 55.424 56.100 -0.125 0.000 0.871 216 R CB 1.452 31.555 30.300 -0.329 0.000 1.170 216 R HN 0.703 nan 8.270 nan 0.000 0.446 217 H N 6.592 125.563 119.070 -0.165 0.000 2.641 217 H HA 0.275 4.831 4.556 -0.000 0.000 0.295 217 H C -0.386 175.042 175.328 0.167 0.000 1.070 217 H CA -0.789 55.317 56.048 0.095 0.000 1.257 217 H CB 0.619 30.543 29.762 0.269 0.000 1.393 217 H HN 0.541 nan 8.280 nan 0.000 0.464 218 I N 3.997 124.604 120.570 0.061 0.000 2.321 218 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 218 I C -1.443 174.649 176.117 -0.042 0.000 0.998 218 I CA -0.807 60.400 61.300 -0.155 0.000 1.227 218 I CB 0.730 38.521 38.000 -0.349 0.000 1.368 218 I HN 0.330 nan 8.210 nan 0.000 0.466 219 F N 2.599 122.374 119.950 -0.291 0.000 2.645 219 F HA 0.650 5.177 4.527 -0.000 0.000 0.310 219 F C -0.047 175.688 175.800 -0.109 0.000 1.102 219 F CA -0.961 56.920 58.000 -0.199 0.000 0.952 219 F CB 1.467 40.313 39.000 -0.257 0.000 1.326 219 F HN 0.310 nan 8.300 nan 0.000 0.456 220 S N -0.492 115.259 115.700 0.085 0.000 2.524 220 S HA 0.159 4.628 4.470 -0.000 0.000 0.222 220 S C -0.357 174.339 174.600 0.161 0.000 1.040 220 S CA 0.294 58.513 58.200 0.031 0.000 0.915 220 S CB 0.103 63.311 63.200 0.014 0.000 0.831 220 S HN 0.755 nan 8.310 nan 0.000 0.492 221 Q N 0.176 120.137 119.800 0.269 0.000 2.511 221 Q HA 0.540 4.880 4.340 -0.000 0.000 0.289 221 Q C -3.411 172.586 176.000 -0.005 0.000 1.021 221 Q CA -2.376 53.533 55.803 0.178 0.000 0.785 221 Q CB 1.063 29.887 28.738 0.144 0.000 1.472 221 Q HN -0.175 nan 8.270 nan 0.000 0.411 222 P HA -0.024 nan 4.420 nan 0.000 0.267 222 P C 0.287 177.620 177.300 0.054 0.000 1.200 222 P CA 0.261 63.252 63.100 -0.181 0.000 0.772 222 P CB 0.575 32.032 31.700 -0.405 0.000 0.855 223 T N -2.222 112.398 114.554 0.109 0.000 3.107 223 T HA 0.128 4.477 4.350 -0.000 0.000 0.249 223 T C 0.309 175.103 174.700 0.156 0.000 1.096 223 T CA 0.006 62.195 62.100 0.149 0.000 1.012 223 T CB -0.435 68.508 68.868 0.126 0.000 0.977 223 T HN 0.255 nan 8.240 nan 0.000 0.527 224 E N 2.319 122.618 120.200 0.166 0.000 2.343 224 E HA 0.286 4.636 4.350 -0.000 0.000 0.269 224 E C -1.730 174.987 176.600 0.195 0.000 1.047 224 E CA -2.284 54.220 56.400 0.173 0.000 0.874 224 E CB 0.768 30.585 29.700 0.195 0.000 1.033 224 E HN 0.019 nan 8.360 nan 0.000 0.409 225 P HA -0.166 nan 4.420 nan 0.000 0.218 225 P C 0.365 177.761 177.300 0.160 0.000 1.148 225 P CA 1.093 64.280 63.100 0.144 0.000 0.822 225 P CB 0.302 32.069 31.700 0.111 0.000 0.784 226 E N -2.022 118.300 120.200 0.204 0.000 2.153 226 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 226 E C 1.826 178.593 176.600 0.277 0.000 0.988 226 E CA 0.996 57.547 56.400 0.251 0.000 0.811 226 E CB -0.944 28.946 29.700 0.316 0.000 0.746 226 E HN 0.361 nan 8.360 nan 0.000 0.466 227 Y N 1.066 121.402 120.300 0.060 0.000 2.314 227 Y HA -0.006 4.544 4.550 -0.000 0.000 0.294 227 Y C 2.141 177.920 175.900 -0.201 0.000 1.119 227 Y CA 1.283 59.217 58.100 -0.276 0.000 1.179 227 Y CB 0.191 38.384 38.460 -0.445 0.000 1.025 227 Y HN 0.008 nan 8.280 nan 0.000 0.541 228 E N 0.423 120.648 120.200 0.042 0.000 2.118 228 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 228 E C 2.165 178.687 176.600 -0.131 0.000 0.992 228 E CA 1.399 57.801 56.400 0.004 0.000 0.804 228 E CB -0.076 29.722 29.700 0.163 0.000 0.741 228 E HN 0.419 nan 8.360 nan 0.000 0.458 229 K N 0.660 121.032 120.400 -0.046 0.000 2.026 229 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 229 K C 2.439 178.985 176.600 -0.090 0.000 1.048 229 K CA 1.619 57.892 56.287 -0.024 0.000 0.929 229 K CB -0.346 32.178 32.500 0.040 0.000 0.713 229 K HN 0.274 nan 8.250 nan 0.000 0.439 230 I N -1.080 119.397 120.570 -0.155 0.000 2.286 230 I HA -0.255 3.914 4.170 -0.000 0.000 0.248 230 I C 1.765 177.710 176.117 -0.287 0.000 1.115 230 I CA 1.408 62.594 61.300 -0.189 0.000 1.392 230 I CB -0.471 37.398 38.000 -0.217 0.000 1.065 230 I HN 0.093 nan 8.210 nan 0.000 0.418 231 N N 1.833 120.246 118.700 -0.477 0.000 2.084 231 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 231 N C 2.163 177.502 175.510 -0.285 0.000 1.030 231 N CA 2.255 54.997 53.050 -0.514 0.000 0.849 231 N CB -0.228 37.713 38.487 -0.909 0.000 1.012 231 N HN 0.617 nan 8.380 nan 0.000 0.423 232 S N 0.590 116.150 115.700 -0.233 0.000 2.406 232 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 232 S C 1.318 175.980 174.600 0.103 0.000 1.020 232 S CA 0.834 59.108 58.200 0.124 0.000 0.965 232 S CB -0.105 63.219 63.200 0.206 0.000 0.798 232 S HN 0.129 nan 8.310 nan 0.000 0.488 233 D N 1.035 121.455 120.400 0.033 0.000 2.117 233 D HA 0.045 4.685 4.640 -0.000 0.000 0.198 233 D C 1.449 177.771 176.300 0.037 0.000 0.982 233 D CA 0.690 54.707 54.000 0.029 0.000 0.828 233 D CB -0.481 40.329 40.800 0.017 0.000 0.967 233 D HN 0.456 nan 8.370 nan 0.000 0.464 234 F N 1.302 121.172 119.950 -0.134 0.000 2.186 234 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 234 F C 2.171 177.920 175.800 -0.085 0.000 1.090 234 F CA 1.229 59.117 58.000 -0.186 0.000 1.307 234 F CB 0.104 38.806 39.000 -0.496 0.000 1.019 234 F HN -0.075 nan 8.300 nan 0.000 0.489 235 A N -0.034 122.908 122.820 0.205 0.000 1.873 235 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 235 A C 2.093 179.701 177.584 0.040 0.000 1.186 235 A CA 1.797 54.002 52.037 0.280 0.000 0.616 235 A CB -0.922 18.360 19.000 0.469 0.000 0.823 235 A HN 0.483 nan 8.150 nan 0.000 0.442 236 E N -0.906 119.307 120.200 0.021 0.000 2.070 236 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 236 E C 2.287 178.804 176.600 -0.139 0.000 1.004 236 E CA 1.680 58.058 56.400 -0.037 0.000 0.805 236 E CB -0.134 29.552 29.700 -0.024 0.000 0.744 236 E HN 0.755 nan 8.360 nan 0.000 0.451 237 Q N -0.433 119.224 119.800 -0.238 0.000 2.172 237 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 237 Q C -0.143 175.462 176.000 -0.658 0.000 0.964 237 Q CA 0.876 56.424 55.803 -0.425 0.000 0.855 237 Q CB 0.266 28.707 28.738 -0.494 0.000 0.918 237 Q HN 0.306 nan 8.270 nan 0.000 0.444 238 H N -0.895 117.849 119.070 -0.544 0.000 2.762 238 H HA 0.170 4.725 4.556 -0.000 0.000 0.310 238 H C -1.917 173.043 175.328 -0.612 0.000 1.004 238 H CA -2.115 53.469 56.048 -0.773 0.000 1.267 238 H CB 1.707 30.527 29.762 -1.570 0.000 1.437 238 H HN 0.073 nan 8.280 nan 0.000 0.498 239 P HA -0.229 nan 4.420 nan 0.000 0.216 239 P C 1.285 178.592 177.300 0.013 0.000 1.150 239 P CA 1.275 64.341 63.100 -0.056 0.000 0.843 239 P CB 0.107 31.839 31.700 0.053 0.000 0.787 240 W N -2.114 119.274 121.300 0.146 0.000 2.678 240 W HA 0.153 4.813 4.660 -0.000 0.000 0.256 240 W C 0.276 176.938 176.519 0.238 0.000 1.280 240 W CA -0.432 57.004 57.345 0.151 0.000 1.345 240 W CB -1.428 28.109 29.460 0.128 0.000 1.118 240 W HN -0.126 nan 8.180 nan 0.000 0.629 241 F N 3.917 123.710 119.950 -0.261 0.000 2.396 241 F HA 0.404 4.931 4.527 -0.000 0.000 0.343 241 F C 0.498 176.365 175.800 0.112 0.000 1.104 241 F CA -0.770 57.200 58.000 -0.049 0.000 1.161 241 F CB 1.042 39.841 39.000 -0.335 0.000 1.146 241 F HN -0.132 nan 8.300 nan 0.000 0.522 242 S N 5.128 120.531 115.700 -0.494 0.000 2.651 242 S HA 0.803 5.273 4.470 -0.000 0.000 0.279 242 S C -1.401 172.928 174.600 -0.451 0.000 1.148 242 S CA -0.656 57.368 58.200 -0.295 0.000 0.837 242 S CB 2.255 65.417 63.200 -0.063 0.000 1.138 242 S HN 0.878 nan 8.310 nan 0.000 0.478 243 Y N -1.763 118.377 120.300 -0.267 0.000 2.609 243 Y HA 0.881 5.431 4.550 -0.000 0.000 0.336 243 Y C -1.235 174.581 175.900 -0.139 0.000 1.129 243 Y CA -1.212 56.789 58.100 -0.165 0.000 1.040 243 Y CB 1.016 39.513 38.460 0.062 0.000 1.310 243 Y HN 1.126 nan 8.280 nan 0.000 0.460 244 A N 2.847 125.531 122.820 -0.227 0.000 2.381 244 A HA 0.577 4.897 4.320 -0.000 0.000 0.299 244 A C -1.414 175.867 177.584 -0.505 0.000 1.049 244 A CA -1.059 50.752 52.037 -0.376 0.000 0.715 244 A CB 1.358 20.140 19.000 -0.363 0.000 1.222 244 A HN 0.730 nan 8.150 nan 0.000 0.428 245 K N 3.012 123.112 120.400 -0.500 0.000 2.316 245 K HA 0.411 4.731 4.320 -0.000 0.000 0.289 245 K C 0.074 176.447 176.600 -0.379 0.000 1.070 245 K CA -0.285 55.616 56.287 -0.643 0.000 0.928 245 K CB 0.288 32.544 32.500 -0.407 0.000 1.039 245 K HN 0.747 nan 8.250 nan 0.000 0.480 246 L N 2.942 123.949 121.223 -0.360 0.000 2.567 246 L HA 0.125 4.465 4.340 -0.000 0.000 0.225 246 L C 1.266 178.055 176.870 -0.135 0.000 1.119 246 L CA 0.376 55.089 54.840 -0.212 0.000 0.871 246 L CB -0.015 41.927 42.059 -0.195 0.000 1.036 246 L HN 1.087 nan 8.230 nan 0.000 0.459 247 G N 0.816 109.538 108.800 -0.129 0.000 2.233 247 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.270 247 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.270 247 G C 0.592 175.460 174.900 -0.054 0.000 1.011 247 G CA 0.202 45.261 45.100 -0.068 0.000 0.762 247 G HN 0.515 nan 8.290 nan 0.000 0.511 248 G N -0.320 108.442 108.800 -0.063 0.000 2.537 248 G HA2 0.626 4.586 3.960 -0.000 0.000 0.273 248 G HA3 0.626 4.586 3.960 -0.000 0.000 0.273 248 G C -0.236 174.615 174.900 -0.081 0.000 1.189 248 G CA -0.287 44.773 45.100 -0.067 0.000 0.881 248 G HN 0.133 nan 8.290 nan 0.000 0.535 249 P HA -0.030 nan 4.420 nan 0.000 0.216 249 P C 1.120 178.345 177.300 -0.126 0.000 1.153 249 P CA 1.462 64.321 63.100 -0.401 0.000 0.844 249 P CB 0.039 31.358 31.700 -0.634 0.000 0.787 250 T N -4.365 110.203 114.554 0.023 0.000 2.841 250 T HA 0.276 4.626 4.350 -0.000 0.000 0.276 250 T C 0.943 175.765 174.700 0.203 0.000 1.003 250 T CA -0.366 61.856 62.100 0.203 0.000 0.995 250 T CB 0.727 69.779 68.868 0.306 0.000 1.260 250 T HN -0.093 nan 8.240 nan 0.000 0.581 251 H N -0.690 118.449 119.070 0.115 0.000 2.567 251 H HA 0.246 4.802 4.556 -0.000 0.000 0.276 251 H C -0.497 174.572 175.328 -0.433 0.000 1.016 251 H CA 0.168 56.092 56.048 -0.208 0.000 1.186 251 H CB -0.595 28.887 29.762 -0.467 0.000 1.351 251 H HN 0.457 nan 8.280 nan 0.000 0.605 252 F N 0.848 120.771 119.950 -0.046 0.000 2.449 252 F HA 0.294 4.821 4.527 -0.000 0.000 0.329 252 F C -1.653 174.093 175.800 -0.090 0.000 1.245 252 F CA -2.464 55.459 58.000 -0.129 0.000 1.193 252 F CB 1.529 40.430 39.000 -0.165 0.000 1.425 252 F HN 0.058 nan 8.300 nan 0.000 0.544 253 P HA -0.201 nan 4.420 nan 0.000 0.220 253 P C 1.625 178.947 177.300 0.037 0.000 1.148 253 P CA 1.259 64.370 63.100 0.019 0.000 0.803 253 P CB 0.247 31.939 31.700 -0.013 0.000 0.782 254 A N -0.514 122.340 122.820 0.058 0.000 2.024 254 A HA -0.155 4.164 4.320 -0.000 0.000 0.220 254 A C 2.240 179.871 177.584 0.078 0.000 1.164 254 A CA 1.374 53.460 52.037 0.083 0.000 0.643 254 A CB -1.304 17.716 19.000 0.033 0.000 0.806 254 A HN 0.174 nan 8.150 nan 0.000 0.451 255 I N -0.471 120.125 120.570 0.044 0.000 2.512 255 I HA -0.060 4.110 4.170 -0.000 0.000 0.247 255 I C 1.928 178.005 176.117 -0.067 0.000 1.094 255 I CA 1.270 62.599 61.300 0.048 0.000 1.427 255 I CB -0.292 37.704 38.000 -0.006 0.000 1.149 255 I HN 0.447 nan 8.210 nan 0.000 0.438 256 D N 0.820 121.197 120.400 -0.038 0.000 2.346 256 D HA -0.052 4.588 4.640 -0.000 0.000 0.206 256 D C 0.709 176.965 176.300 -0.073 0.000 1.001 256 D CA 0.575 54.528 54.000 -0.078 0.000 0.871 256 D CB 0.018 40.795 40.800 -0.039 0.000 0.943 256 D HN 0.243 nan 8.370 nan 0.000 0.518 257 V N -2.880 117.008 119.914 -0.043 0.000 2.575 257 V HA 0.397 4.517 4.120 -0.000 0.000 0.281 257 V C -2.105 173.983 176.094 -0.010 0.000 1.087 257 V CA -1.262 61.016 62.300 -0.036 0.000 1.193 257 V CB 1.007 32.807 31.823 -0.038 0.000 1.426 257 V HN -0.166 nan 8.190 nan 0.000 0.623 258 P HA -0.133 nan 4.420 nan 0.000 0.216 258 P C 1.377 178.700 177.300 0.039 0.000 1.153 258 P CA 1.918 65.043 63.100 0.042 0.000 0.844 258 P CB 0.269 32.015 31.700 0.077 0.000 0.787 259 D N 0.310 120.724 120.400 0.024 0.000 2.133 259 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 259 D C 1.782 178.101 176.300 0.032 0.000 0.997 259 D CA 1.162 55.177 54.000 0.026 0.000 0.840 259 D CB -0.588 40.220 40.800 0.013 0.000 0.947 259 D HN 0.109 nan 8.370 nan 0.000 0.452 260 R N 0.864 121.382 120.500 0.029 0.000 2.090 260 R HA 0.111 4.451 4.340 -0.000 0.000 0.228 260 R C 2.563 178.925 176.300 0.104 0.000 1.110 260 R CA 1.065 57.202 56.100 0.060 0.000 0.973 260 R CB -0.824 29.491 30.300 0.024 0.000 0.869 260 R HN 0.329 nan 8.270 nan 0.000 0.440 261 A N 1.506 124.351 122.820 0.042 0.000 1.902 261 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 261 A C 2.422 180.030 177.584 0.040 0.000 1.181 261 A CA 1.807 53.860 52.037 0.026 0.000 0.623 261 A CB -0.595 18.420 19.000 0.025 0.000 0.818 261 A HN 0.330 nan 8.150 nan 0.000 0.443 262 A N -0.586 122.254 122.820 0.033 0.000 1.892 262 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 262 A C 2.243 179.833 177.584 0.010 0.000 1.188 262 A CA 1.926 53.967 52.037 0.008 0.000 0.631 262 A CB -1.150 17.866 19.000 0.027 0.000 0.822 262 A HN 0.453 nan 8.150 nan 0.000 0.447 263 V N -0.142 119.791 119.914 0.032 0.000 2.380 263 V HA -0.294 3.825 4.120 -0.000 0.000 0.251 263 V C 2.356 178.388 176.094 -0.103 0.000 1.063 263 V CA 2.270 64.555 62.300 -0.025 0.000 1.055 263 V CB -0.934 30.864 31.823 -0.041 0.000 0.657 263 V HN 0.690 nan 8.190 nan 0.000 0.455 264 H N -1.424 117.593 119.070 -0.087 0.000 2.482 264 H HA 0.078 4.634 4.556 -0.000 0.000 0.286 264 H C 2.289 177.513 175.328 -0.174 0.000 1.017 264 H CA 1.413 57.373 56.048 -0.147 0.000 1.322 264 H CB 0.295 29.930 29.762 -0.211 0.000 1.426 264 H HN 0.401 nan 8.280 nan 0.000 0.546 265 I N 0.698 121.247 120.570 -0.035 0.000 2.233 265 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 265 I C 2.605 178.681 176.117 -0.069 0.000 1.093 265 I CA 0.898 62.142 61.300 -0.093 0.000 1.380 265 I CB -0.152 37.747 38.000 -0.169 0.000 1.067 265 I HN 0.067 nan 8.210 nan 0.000 0.413 266 R N 0.580 121.045 120.500 -0.058 0.000 2.103 266 R HA -0.255 4.085 4.340 -0.000 0.000 0.242 266 R C 2.233 178.599 176.300 0.109 0.000 1.142 266 R CA 1.897 58.032 56.100 0.057 0.000 0.960 266 R CB -0.523 29.845 30.300 0.114 0.000 0.858 266 R HN 0.479 nan 8.270 nan 0.000 0.439 267 E N 0.136 120.382 120.200 0.077 0.000 2.058 267 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 267 E C 1.631 178.384 176.600 0.254 0.000 0.997 267 E CA 1.220 57.693 56.400 0.121 0.000 0.801 267 E CB -0.036 29.702 29.700 0.064 0.000 0.746 267 E HN 0.164 nan 8.360 nan 0.000 0.450 268 F N 0.767 120.713 119.950 -0.007 0.000 2.146 268 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 268 F C 2.432 178.238 175.800 0.010 0.000 1.096 268 F CA 0.993 58.993 58.000 0.001 0.000 1.275 268 F CB -1.076 37.924 39.000 0.000 0.000 1.008 268 F HN 0.120 nan 8.300 nan 0.000 0.480 269 A N -0.617 122.317 122.820 0.189 0.000 1.908 269 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 269 A C 2.248 179.931 177.584 0.165 0.000 1.181 269 A CA 2.438 54.577 52.037 0.171 0.000 0.627 269 A CB -1.322 17.814 19.000 0.227 0.000 0.818 269 A HN 0.366 nan 8.150 nan 0.000 0.445 270 T N 0.013 114.659 114.554 0.154 0.000 2.904 270 T HA 0.105 4.455 4.350 -0.000 0.000 0.267 270 T C 2.137 176.864 174.700 0.045 0.000 1.059 270 T CA 1.215 63.375 62.100 0.099 0.000 1.137 270 T CB -0.303 68.618 68.868 0.088 0.000 0.879 270 T HN 0.589 nan 8.240 nan 0.000 0.467 271 A N 1.237 124.072 122.820 0.025 0.000 1.930 271 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 271 A C 2.224 179.774 177.584 -0.056 0.000 1.175 271 A CA 0.933 52.947 52.037 -0.039 0.000 0.627 271 A CB -0.655 18.276 19.000 -0.116 0.000 0.815 271 A HN 0.513 nan 8.150 nan 0.000 0.443 272 I N -0.915 119.628 120.570 -0.046 0.000 2.252 272 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 272 I C 2.429 178.538 176.117 -0.014 0.000 1.102 272 I CA 1.102 62.377 61.300 -0.042 0.000 1.385 272 I CB -0.284 37.700 38.000 -0.025 0.000 1.064 272 I HN 0.218 nan 8.210 nan 0.000 0.414 273 R N 0.446 120.954 120.500 0.013 0.000 2.357 273 R HA -0.018 4.322 4.340 -0.000 0.000 0.202 273 R C 0.432 176.731 176.300 -0.002 0.000 1.047 273 R CA 0.514 56.621 56.100 0.013 0.000 1.034 273 R CB -0.029 30.288 30.300 0.028 0.000 0.875 273 R HN 0.539 nan 8.270 nan 0.000 0.473 274 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 274 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 274 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 274 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 274 Q HN 0.000 nan 8.270 nan 0.000 0.481