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 2xt2_1_B DATA FIRST_RESID 6 DATA SEQUENCE LESKDYCGES FVSEDRSGQS LESIRFEDCT FRQCNFTEAE LNRCKFRECE DATA SEQUENCE FVDCNLSLIS IPQTSFMEVR FVDCKMLGVN WTSAQWPSVK MEGALSFERC DATA SEQUENCE ILNDSLFYGL YLAGVKMVEC RIHDANFTEA DCEDADFTQS DLKGSTFHNT DATA SEQUENCE KLTGASFIDA VNYHIDIFHN DIKRARFSLP EAASLLNSLD IELS 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 177.003 176.870 0.222 0.000 1.165 6 L CA 0.000 54.984 54.840 0.239 0.000 0.813 6 L CB 0.000 42.206 42.059 0.244 0.000 0.961 7 E N 0.698 121.010 120.200 0.188 0.000 2.394 7 E HA 0.160 4.509 4.350 -0.000 0.000 0.191 7 E C 0.237 176.863 176.600 0.043 0.000 1.044 7 E CA -0.045 56.413 56.400 0.097 0.000 0.939 7 E CB 0.936 30.676 29.700 0.067 0.000 1.089 7 E HN 0.364 nan 8.360 nan 0.000 0.456 8 S N -0.194 115.530 115.700 0.039 0.000 2.600 8 S HA 0.305 4.774 4.470 -0.000 0.000 0.300 8 S C 0.468 174.927 174.600 -0.234 0.000 1.087 8 S CA -0.694 57.394 58.200 -0.187 0.000 0.965 8 S CB 0.933 63.869 63.200 -0.439 0.000 1.089 8 S HN -0.085 nan 8.310 nan 0.000 0.496 9 K N 1.398 121.632 120.400 -0.276 0.000 2.358 9 K HA 0.344 4.664 4.320 -0.000 0.000 0.197 9 K C -0.663 175.733 176.600 -0.340 0.000 1.025 9 K CA 0.307 56.448 56.287 -0.244 0.000 1.104 9 K CB 0.193 32.596 32.500 -0.161 0.000 0.855 9 K HN 0.583 nan 8.250 nan 0.000 0.531 10 D N 0.014 120.135 120.400 -0.466 0.000 2.863 10 D HA 0.240 4.880 4.640 -0.000 0.000 0.245 10 D C -1.106 174.844 176.300 -0.585 0.000 1.211 10 D CA -0.407 53.345 54.000 -0.414 0.000 0.888 10 D CB 1.545 42.192 40.800 -0.255 0.000 1.483 10 D HN -0.141 nan 8.370 nan 0.000 0.533 11 Y N 0.453 120.651 120.300 -0.170 0.000 2.425 11 Y HA 0.402 4.952 4.550 -0.000 0.000 0.344 11 Y C -0.201 175.726 175.900 0.046 0.000 0.969 11 Y CA -0.863 57.242 58.100 0.009 0.000 1.052 11 Y CB 2.127 40.721 38.460 0.223 0.000 1.215 11 Y HN 0.333 nan 8.280 nan 0.000 0.451 12 C N 2.282 121.681 119.300 0.166 0.000 2.481 12 C HA 0.646 5.106 4.460 -0.000 0.000 0.324 12 C C 0.817 175.844 174.990 0.062 0.000 1.170 12 C CA 0.236 59.313 59.018 0.099 0.000 1.361 12 C CB 0.084 27.845 27.740 0.035 0.000 1.977 12 C HN 1.205 nan 8.230 nan 0.000 0.459 13 G N 4.610 113.437 108.800 0.044 0.000 2.176 13 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.252 13 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.252 13 G C -0.246 174.608 174.900 -0.076 0.000 1.024 13 G CA 0.496 45.588 45.100 -0.014 0.000 0.755 13 G HN 0.858 nan 8.290 nan 0.000 0.507 14 E N 0.010 120.139 120.200 -0.118 0.000 2.214 14 E HA 0.555 4.905 4.350 -0.000 0.000 0.274 14 E C -0.361 175.940 176.600 -0.498 0.000 0.977 14 E CA -0.496 55.695 56.400 -0.348 0.000 0.827 14 E CB 1.391 30.777 29.700 -0.523 0.000 1.130 14 E HN 0.147 nan 8.360 nan 0.000 0.394 15 S N 1.910 117.296 115.700 -0.524 0.000 2.437 15 S HA 0.395 4.865 4.470 -0.000 0.000 0.305 15 S C -0.855 173.384 174.600 -0.602 0.000 1.109 15 S CA -0.650 57.281 58.200 -0.449 0.000 1.099 15 S CB 0.177 63.236 63.200 -0.234 0.000 1.004 15 S HN 0.262 nan 8.310 nan 0.000 0.475 16 F N 2.185 121.956 119.950 -0.299 0.000 2.385 16 F HA 0.511 5.038 4.527 -0.000 0.000 0.360 16 F C 0.010 175.779 175.800 -0.053 0.000 1.122 16 F CA -0.802 57.101 58.000 -0.162 0.000 1.090 16 F CB 1.068 39.978 39.000 -0.151 0.000 1.150 16 F HN 0.163 nan 8.300 nan 0.000 0.472 17 V N 2.120 122.096 119.914 0.103 0.000 2.487 17 V HA 0.317 4.437 4.120 -0.000 0.000 0.298 17 V C 0.060 176.197 176.094 0.070 0.000 1.028 17 V CA -1.228 61.115 62.300 0.071 0.000 0.860 17 V CB 1.522 33.355 31.823 0.016 0.000 0.991 17 V HN 0.847 nan 8.190 nan 0.000 0.427 18 S N 2.729 118.470 115.700 0.069 0.000 3.614 18 S HA -0.178 4.292 4.470 -0.000 0.000 0.360 18 S C 0.151 174.765 174.600 0.024 0.000 1.023 18 S CA 0.946 59.171 58.200 0.042 0.000 1.114 18 S CB -1.081 62.137 63.200 0.030 0.000 0.907 18 S HN 0.888 nan 8.310 nan 0.000 0.470 19 E N 1.096 121.306 120.200 0.017 0.000 2.197 19 E HA 0.289 4.639 4.350 -0.000 0.000 0.281 19 E C -0.394 176.127 176.600 -0.132 0.000 0.995 19 E CA -0.778 55.603 56.400 -0.032 0.000 0.808 19 E CB 0.803 30.506 29.700 0.004 0.000 1.093 19 E HN 0.124 nan 8.360 nan 0.000 0.394 20 D N 2.766 123.101 120.400 -0.109 0.000 2.411 20 D HA 0.086 4.726 4.640 -0.000 0.000 0.225 20 D C -0.102 176.097 176.300 -0.168 0.000 1.156 20 D CA -0.158 53.761 54.000 -0.136 0.000 0.874 20 D CB 0.316 41.074 40.800 -0.069 0.000 1.034 20 D HN 0.325 nan 8.370 nan 0.000 0.502 21 R N 1.643 121.960 120.500 -0.305 0.000 2.586 21 R HA 0.119 4.459 4.340 -0.000 0.000 0.336 21 R C 0.519 176.741 176.300 -0.130 0.000 1.060 21 R CA -0.382 55.575 56.100 -0.237 0.000 1.079 21 R CB 0.330 30.420 30.300 -0.350 0.000 1.317 21 R HN 0.345 nan 8.270 nan 0.000 0.568 22 S N -0.242 115.394 115.700 -0.106 0.000 2.552 22 S HA 0.173 4.643 4.470 -0.000 0.000 0.289 22 S C 1.356 175.951 174.600 -0.007 0.000 1.304 22 S CA 0.381 58.561 58.200 -0.034 0.000 1.063 22 S CB 1.101 64.283 63.200 -0.030 0.000 0.848 22 S HN 0.542 nan 8.310 nan 0.000 0.499 23 G N 1.903 110.712 108.800 0.014 0.000 2.189 23 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.267 23 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.267 23 G C -0.058 174.856 174.900 0.023 0.000 0.975 23 G CA 0.573 45.681 45.100 0.013 0.000 0.644 23 G HN 0.865 nan 8.290 nan 0.000 0.537 24 Q N 0.019 119.842 119.800 0.039 0.000 2.227 24 Q HA 0.609 4.949 4.340 -0.000 0.000 0.245 24 Q C -0.272 175.770 176.000 0.070 0.000 0.926 24 Q CA -0.269 55.565 55.803 0.050 0.000 0.895 24 Q CB 1.411 30.180 28.738 0.052 0.000 1.230 24 Q HN 0.190 nan 8.270 nan 0.000 0.450 25 S N 1.611 117.349 115.700 0.062 0.000 2.429 25 S HA 0.404 4.874 4.470 -0.000 0.000 0.302 25 S C -0.969 173.683 174.600 0.086 0.000 1.115 25 S CA -0.572 57.667 58.200 0.064 0.000 1.095 25 S CB 0.340 63.565 63.200 0.042 0.000 0.987 25 S HN 0.250 nan 8.310 nan 0.000 0.474 26 L N 4.031 125.320 121.223 0.110 0.000 2.287 26 L HA 0.464 4.803 4.340 -0.000 0.000 0.287 26 L C 0.172 177.096 176.870 0.091 0.000 1.022 26 L CA 0.022 54.942 54.840 0.132 0.000 0.814 26 L CB 1.219 43.407 42.059 0.215 0.000 1.217 26 L HN 0.574 nan 8.230 nan 0.000 0.420 27 E N 2.241 122.478 120.200 0.061 0.000 2.199 27 E HA 0.420 4.769 4.350 -0.000 0.000 0.265 27 E C -0.281 176.316 176.600 -0.005 0.000 0.882 27 E CA -0.494 55.921 56.400 0.025 0.000 0.759 27 E CB 1.515 31.226 29.700 0.018 0.000 1.148 27 E HN 0.519 nan 8.360 nan 0.000 0.412 28 S N 1.191 116.873 115.700 -0.029 0.000 3.641 28 S HA -0.188 4.282 4.470 -0.000 0.000 0.346 28 S C 0.133 174.666 174.600 -0.112 0.000 1.074 28 S CA 0.479 58.640 58.200 -0.065 0.000 1.026 28 S CB -1.554 61.615 63.200 -0.051 0.000 0.908 28 S HN 0.488 nan 8.310 nan 0.000 0.479 29 I N 1.017 121.500 120.570 -0.145 0.000 2.392 29 I HA 0.430 4.600 4.170 -0.000 0.000 0.295 29 I C 0.547 176.388 176.117 -0.461 0.000 0.985 29 I CA -0.531 60.589 61.300 -0.301 0.000 1.221 29 I CB 1.398 39.197 38.000 -0.334 0.000 1.366 29 I HN 0.116 nan 8.210 nan 0.000 0.467 30 R N 5.919 126.131 120.500 -0.480 0.000 2.338 30 R HA 0.550 4.890 4.340 -0.000 0.000 0.317 30 R C -1.796 174.221 176.300 -0.473 0.000 0.968 30 R CA -0.415 55.446 56.100 -0.399 0.000 0.849 30 R CB 0.877 31.045 30.300 -0.219 0.000 1.128 30 R HN 0.397 nan 8.270 nan 0.000 0.448 31 F N 2.361 122.213 119.950 -0.162 0.000 2.467 31 F HA 0.361 4.888 4.527 -0.000 0.000 0.336 31 F C 0.102 175.937 175.800 0.058 0.000 1.123 31 F CA -0.635 57.383 58.000 0.030 0.000 0.964 31 F CB 1.957 41.015 39.000 0.096 0.000 1.136 31 F HN 0.453 nan 8.300 nan 0.000 0.447 32 E N 2.343 122.689 120.200 0.243 0.000 2.248 32 E HA 0.271 4.621 4.350 -0.000 0.000 0.267 32 E C -0.979 175.705 176.600 0.140 0.000 0.877 32 E CA -0.539 55.958 56.400 0.163 0.000 0.759 32 E CB 1.154 30.906 29.700 0.087 0.000 1.182 32 E HN 0.665 nan 8.360 nan 0.000 0.418 33 D N 1.406 121.872 120.400 0.110 0.000 2.911 33 D HA -0.179 4.461 4.640 -0.000 0.000 0.227 33 D C -0.740 175.584 176.300 0.039 0.000 1.164 33 D CA 0.723 54.759 54.000 0.060 0.000 0.782 33 D CB -1.847 38.974 40.800 0.036 0.000 1.094 33 D HN 0.270 nan 8.370 nan 0.000 0.425 34 C N -0.301 119.041 119.300 0.071 0.000 2.335 34 C HA 0.718 5.178 4.460 -0.000 0.000 0.363 34 C C 0.891 175.774 174.990 -0.178 0.000 1.198 34 C CA -0.316 58.677 59.018 -0.043 0.000 2.279 34 C CB 1.819 29.589 27.740 0.051 0.000 2.334 34 C HN 0.263 nan 8.230 nan 0.000 0.559 35 T N 1.527 115.886 114.554 -0.324 0.000 2.886 35 T HA 0.575 4.924 4.350 -0.000 0.000 0.292 35 T C -1.073 173.366 174.700 -0.435 0.000 1.012 35 T CA -0.070 61.856 62.100 -0.289 0.000 0.982 35 T CB 0.655 69.436 68.868 -0.146 0.000 1.018 35 T HN 0.371 nan 8.240 nan 0.000 0.451 36 F N 3.180 123.012 119.950 -0.197 0.000 2.444 36 F HA 0.663 5.190 4.527 -0.000 0.000 0.342 36 F C 0.735 176.571 175.800 0.061 0.000 1.121 36 F CA -1.087 56.888 58.000 -0.042 0.000 0.997 36 F CB 1.496 40.385 39.000 -0.184 0.000 1.130 36 F HN 0.405 nan 8.300 nan 0.000 0.454 37 R N 1.190 121.839 120.500 0.248 0.000 2.651 37 R HA 0.588 4.928 4.340 -0.000 0.000 0.278 37 R C -0.942 175.459 176.300 0.169 0.000 1.010 37 R CA -1.154 55.062 56.100 0.194 0.000 0.896 37 R CB 1.354 31.720 30.300 0.110 0.000 1.211 37 R HN 0.547 nan 8.270 nan 0.000 0.456 38 Q N -0.700 119.194 119.800 0.155 0.000 2.461 38 Q HA -0.187 4.153 4.340 -0.000 0.000 0.273 38 Q C -1.003 175.061 176.000 0.107 0.000 1.163 38 Q CA 1.217 57.090 55.803 0.115 0.000 0.929 38 Q CB -2.124 26.661 28.738 0.077 0.000 1.334 38 Q HN 0.671 nan 8.270 nan 0.000 0.499 39 C N 0.639 120.035 119.300 0.160 0.000 2.366 39 C HA 0.604 5.064 4.460 -0.000 0.000 0.345 39 C C 0.735 175.731 174.990 0.010 0.000 1.209 39 C CA -0.963 58.090 59.018 0.059 0.000 2.050 39 C CB 1.291 29.098 27.740 0.112 0.000 2.359 39 C HN 0.455 nan 8.230 nan 0.000 0.527 40 N N 0.739 119.340 118.700 -0.166 0.000 2.444 40 N HA 0.444 5.183 4.740 -0.000 0.000 0.262 40 N C -0.809 174.535 175.510 -0.277 0.000 0.974 40 N CA -0.501 52.481 53.050 -0.113 0.000 0.933 40 N CB 0.332 38.776 38.487 -0.072 0.000 1.137 40 N HN 0.548 nan 8.380 nan 0.000 0.498 41 F N 0.484 120.436 119.950 0.004 0.000 2.735 41 F HA 0.241 4.768 4.527 -0.000 0.000 0.304 41 F C 0.851 176.623 175.800 -0.047 0.000 1.119 41 F CA -0.361 57.623 58.000 -0.028 0.000 1.280 41 F CB 0.323 39.286 39.000 -0.063 0.000 0.994 41 F HN 0.211 nan 8.300 nan 0.000 0.520 42 T N 2.373 116.978 114.554 0.086 0.000 2.866 42 T HA -0.066 4.284 4.350 -0.000 0.000 0.293 42 T C 0.775 175.489 174.700 0.022 0.000 1.005 42 T CA 0.690 62.811 62.100 0.035 0.000 1.162 42 T CB 0.099 68.974 68.868 0.011 0.000 0.968 42 T HN 0.369 nan 8.240 nan 0.000 0.530 43 E N -1.595 118.604 120.200 -0.001 0.000 3.170 43 E HA -0.246 4.104 4.350 -0.000 0.000 0.284 43 E C 0.445 177.049 176.600 0.008 0.000 0.967 43 E CA 0.858 57.251 56.400 -0.011 0.000 0.919 43 E CB -1.821 27.871 29.700 -0.013 0.000 1.469 43 E HN 0.850 nan 8.360 nan 0.000 0.444 44 A N 0.887 123.734 122.820 0.044 0.000 2.346 44 A HA 0.302 4.622 4.320 -0.000 0.000 0.252 44 A C 0.377 177.979 177.584 0.030 0.000 1.089 44 A CA 0.124 52.207 52.037 0.077 0.000 0.797 44 A CB 0.412 19.541 19.000 0.214 0.000 1.047 44 A HN 0.158 nan 8.150 nan 0.000 0.494 45 E N 0.701 120.925 120.200 0.040 0.000 2.165 45 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 45 E C -1.462 175.161 176.600 0.039 0.000 0.889 45 E CA -0.299 56.110 56.400 0.015 0.000 0.756 45 E CB 1.595 31.301 29.700 0.010 0.000 1.131 45 E HN 0.507 nan 8.360 nan 0.000 0.411 46 L N 3.580 124.817 121.223 0.023 0.000 2.264 46 L HA 0.373 4.712 4.340 -0.000 0.000 0.287 46 L C -0.453 176.441 176.870 0.040 0.000 1.039 46 L CA -0.796 54.083 54.840 0.065 0.000 0.829 46 L CB 0.176 42.293 42.059 0.098 0.000 1.211 46 L HN 0.341 nan 8.230 nan 0.000 0.427 47 N N 4.900 123.621 118.700 0.034 0.000 2.469 47 N HA 0.306 5.046 4.740 -0.000 0.000 0.253 47 N C 0.056 175.565 175.510 -0.002 0.000 0.970 47 N CA -0.595 52.461 53.050 0.011 0.000 0.940 47 N CB 1.574 40.068 38.487 0.010 0.000 1.128 47 N HN 0.428 nan 8.380 nan 0.000 0.503 48 R N -0.874 119.616 120.500 -0.016 0.000 3.641 48 R HA -0.173 4.167 4.340 -0.000 0.000 0.286 48 R C -0.375 175.889 176.300 -0.060 0.000 1.153 48 R CA 0.415 56.494 56.100 -0.036 0.000 0.775 48 R CB -2.369 27.914 30.300 -0.029 0.000 1.215 48 R HN 0.518 nan 8.270 nan 0.000 0.474 49 C N 0.374 119.637 119.300 -0.061 0.000 2.470 49 C HA 0.399 4.859 4.460 -0.000 0.000 0.350 49 C C 0.941 175.802 174.990 -0.214 0.000 1.341 49 C CA -0.358 58.578 59.018 -0.136 0.000 2.440 49 C CB 0.916 28.606 27.740 -0.083 0.000 2.295 49 C HN 0.289 nan 8.230 nan 0.000 0.645 50 K N 0.221 120.418 120.400 -0.339 0.000 2.443 50 K HA 0.589 4.908 4.320 -0.000 0.000 0.252 50 K C -1.709 174.651 176.600 -0.399 0.000 0.933 50 K CA -0.091 56.038 56.287 -0.264 0.000 0.792 50 K CB 1.560 33.969 32.500 -0.150 0.000 1.185 50 K HN 0.466 nan 8.250 nan 0.000 0.425 51 F N 2.339 122.247 119.950 -0.068 0.000 2.477 51 F HA 0.467 4.994 4.527 -0.000 0.000 0.335 51 F C 0.064 175.916 175.800 0.086 0.000 1.130 51 F CA -0.945 57.096 58.000 0.068 0.000 0.948 51 F CB 1.472 40.481 39.000 0.015 0.000 1.154 51 F HN 0.086 nan 8.300 nan 0.000 0.439 52 R N 2.701 123.353 120.500 0.254 0.000 2.476 52 R HA 0.290 4.630 4.340 -0.000 0.000 0.305 52 R C -0.566 175.834 176.300 0.168 0.000 0.965 52 R CA -0.811 55.395 56.100 0.177 0.000 0.867 52 R CB 1.592 31.958 30.300 0.111 0.000 1.176 52 R HN 0.684 nan 8.270 nan 0.000 0.447 53 E N 0.829 121.112 120.200 0.138 0.000 2.230 53 E HA -0.208 4.142 4.350 -0.000 0.000 0.206 53 E C -0.646 176.018 176.600 0.106 0.000 1.309 53 E CA 0.698 57.156 56.400 0.097 0.000 0.697 53 E CB -1.429 28.314 29.700 0.071 0.000 1.146 53 E HN 0.559 nan 8.360 nan 0.000 0.363 54 C N 0.125 119.504 119.300 0.132 0.000 2.562 54 C HA 0.675 5.134 4.460 -0.000 0.000 0.332 54 C C 0.658 175.641 174.990 -0.012 0.000 1.201 54 C CA -0.578 58.506 59.018 0.110 0.000 1.803 54 C CB 1.906 29.821 27.740 0.291 0.000 2.328 54 C HN 0.563 nan 8.230 nan 0.000 0.500 55 E N 0.329 120.479 120.200 -0.084 0.000 2.292 55 E HA 0.612 4.962 4.350 -0.000 0.000 0.272 55 E C -1.906 174.612 176.600 -0.136 0.000 0.881 55 E CA -0.341 55.995 56.400 -0.106 0.000 0.754 55 E CB 1.056 30.723 29.700 -0.055 0.000 1.201 55 E HN 0.535 nan 8.360 nan 0.000 0.425 56 F N 2.985 122.869 119.950 -0.111 0.000 2.444 56 F HA 0.511 5.038 4.527 -0.000 0.000 0.342 56 F C -0.541 175.325 175.800 0.109 0.000 1.121 56 F CA -0.835 57.211 58.000 0.075 0.000 0.997 56 F CB 1.809 40.855 39.000 0.077 0.000 1.130 56 F HN 0.133 nan 8.300 nan 0.000 0.454 57 V N 2.103 122.193 119.914 0.293 0.000 2.577 57 V HA 0.301 4.421 4.120 -0.000 0.000 0.303 57 V C -0.430 175.792 176.094 0.213 0.000 1.042 57 V CA -1.020 61.407 62.300 0.212 0.000 0.872 57 V CB 1.553 33.454 31.823 0.130 0.000 0.998 57 V HN 0.807 nan 8.190 nan 0.000 0.423 58 D N 2.224 122.739 120.400 0.192 0.000 2.723 58 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 58 D C -0.320 176.092 176.300 0.188 0.000 1.138 58 D CA 0.730 54.825 54.000 0.159 0.000 0.676 58 D CB -0.963 39.910 40.800 0.121 0.000 1.069 58 D HN 0.657 nan 8.370 nan 0.000 0.430 59 C N 0.753 120.201 119.300 0.247 0.000 2.454 59 C HA 0.581 5.041 4.460 -0.000 0.000 0.336 59 C C 0.602 175.715 174.990 0.206 0.000 1.189 59 C CA -1.075 58.111 59.018 0.279 0.000 1.877 59 C CB 1.483 29.504 27.740 0.468 0.000 2.348 59 C HN 0.463 nan 8.230 nan 0.000 0.508 60 N N 1.824 120.631 118.700 0.178 0.000 2.462 60 N HA 0.382 5.122 4.740 -0.000 0.000 0.242 60 N C -0.319 175.269 175.510 0.130 0.000 1.010 60 N CA -0.165 52.954 53.050 0.116 0.000 0.939 60 N CB 0.342 38.873 38.487 0.073 0.000 1.127 60 N HN 0.631 nan 8.380 nan 0.000 0.509 61 L N 1.360 122.616 121.223 0.055 0.000 3.017 61 L HA 0.309 4.649 4.340 -0.000 0.000 0.255 61 L C 0.436 177.259 176.870 -0.078 0.000 1.247 61 L CA -0.335 54.491 54.840 -0.024 0.000 1.038 61 L CB 0.016 41.963 42.059 -0.186 0.000 1.380 61 L HN 0.234 nan 8.230 nan 0.000 0.548 62 S N 1.325 117.002 115.700 -0.038 0.000 2.544 62 S HA 0.170 4.640 4.470 -0.000 0.000 0.290 62 S C 1.160 175.713 174.600 -0.077 0.000 1.276 62 S CA -0.142 58.022 58.200 -0.059 0.000 1.075 62 S CB 0.368 63.549 63.200 -0.032 0.000 0.849 62 S HN 0.445 nan 8.310 nan 0.000 0.494 63 L N 0.965 122.119 121.223 -0.114 0.000 4.179 63 L HA -0.205 4.134 4.340 -0.000 0.000 0.418 63 L C 0.485 177.277 176.870 -0.130 0.000 1.168 63 L CA -0.091 54.677 54.840 -0.120 0.000 0.972 63 L CB -1.485 40.526 42.059 -0.080 0.000 2.005 63 L HN 0.667 nan 8.230 nan 0.000 0.935 64 I N 0.408 120.878 120.570 -0.166 0.000 2.752 64 I HA 0.025 4.195 4.170 -0.000 0.000 0.287 64 I C 0.946 176.934 176.117 -0.214 0.000 1.188 64 I CA 0.577 61.774 61.300 -0.171 0.000 1.427 64 I CB 0.865 38.732 38.000 -0.221 0.000 1.365 64 I HN 0.100 nan 8.210 nan 0.000 0.585 65 S N 7.790 123.400 115.700 -0.150 0.000 2.489 65 S HA 0.476 4.946 4.470 -0.000 0.000 0.291 65 S C 0.169 174.691 174.600 -0.130 0.000 1.151 65 S CA -0.615 57.498 58.200 -0.144 0.000 1.082 65 S CB 1.082 64.231 63.200 -0.085 0.000 1.019 65 S HN 0.576 nan 8.310 nan 0.000 0.492 66 I N -0.153 120.332 120.570 -0.142 0.000 2.979 66 I HA 0.369 4.539 4.170 -0.000 0.000 0.337 66 I C -2.796 173.305 176.117 -0.027 0.000 1.453 66 I CA -2.324 58.933 61.300 -0.072 0.000 0.891 66 I CB 0.821 38.775 38.000 -0.076 0.000 1.887 66 I HN 0.238 nan 8.210 nan 0.000 0.546 67 P HA 0.025 nan 4.420 nan 0.000 0.266 67 P C 0.001 177.297 177.300 -0.007 0.000 1.215 67 P CA 0.755 63.849 63.100 -0.009 0.000 0.763 67 P CB 0.952 32.646 31.700 -0.010 0.000 0.806 68 Q N -1.147 118.650 119.800 -0.006 0.000 2.468 68 Q HA -0.143 4.197 4.340 -0.000 0.000 0.256 68 Q C -0.178 175.794 176.000 -0.046 0.000 0.984 68 Q CA 1.250 57.041 55.803 -0.019 0.000 1.110 68 Q CB -2.825 25.909 28.738 -0.007 0.000 1.527 68 Q HN 0.507 nan 8.270 nan 0.000 0.535 69 T N 0.460 114.984 114.554 -0.050 0.000 2.882 69 T HA 0.386 4.736 4.350 -0.000 0.000 0.287 69 T C 0.087 174.687 174.700 -0.166 0.000 0.992 69 T CA -0.020 62.026 62.100 -0.090 0.000 1.076 69 T CB 1.637 70.477 68.868 -0.048 0.000 0.961 69 T HN 0.206 nan 8.240 nan 0.000 0.490 70 S N 2.271 117.840 115.700 -0.218 0.000 2.437 70 S HA 0.658 5.128 4.470 -0.000 0.000 0.305 70 S C -1.248 173.219 174.600 -0.222 0.000 1.109 70 S CA -0.733 57.360 58.200 -0.178 0.000 1.099 70 S CB -0.037 63.112 63.200 -0.085 0.000 1.004 70 S HN 0.472 nan 8.310 nan 0.000 0.475 71 F N 4.402 124.386 119.950 0.056 0.000 2.449 71 F HA 0.569 5.096 4.527 -0.000 0.000 0.342 71 F C 0.254 176.163 175.800 0.181 0.000 1.127 71 F CA -0.627 57.492 58.000 0.199 0.000 0.975 71 F CB 1.697 40.844 39.000 0.246 0.000 1.146 71 F HN 0.310 nan 8.300 nan 0.000 0.444 72 M N 3.398 123.186 119.600 0.312 0.000 2.204 72 M HA 0.320 4.800 4.480 -0.000 0.000 0.293 72 M C -0.800 175.618 176.300 0.196 0.000 0.994 72 M CA -0.614 54.829 55.300 0.239 0.000 0.925 72 M CB 1.905 34.610 32.600 0.174 0.000 1.577 72 M HN 0.483 nan 8.290 nan 0.000 0.439 73 E N 0.637 120.934 120.200 0.161 0.000 2.257 73 E HA -0.113 4.237 4.350 -0.000 0.000 0.217 73 E C -1.482 175.171 176.600 0.087 0.000 1.248 73 E CA 0.314 56.775 56.400 0.101 0.000 0.691 73 E CB -1.365 28.385 29.700 0.084 0.000 1.185 73 E HN 0.476 nan 8.360 nan 0.000 0.377 74 V N 1.326 121.282 119.914 0.071 0.000 2.448 74 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 74 V C 0.666 176.606 176.094 -0.257 0.000 1.025 74 V CA -0.584 61.695 62.300 -0.034 0.000 0.859 74 V CB 2.020 33.911 31.823 0.115 0.000 0.988 74 V HN 0.161 nan 8.190 nan 0.000 0.431 75 R N 3.626 123.930 120.500 -0.326 0.000 2.532 75 R HA 0.700 5.040 4.340 -0.000 0.000 0.295 75 R C -1.589 174.413 176.300 -0.495 0.000 0.968 75 R CA -0.400 55.510 56.100 -0.317 0.000 0.916 75 R CB 1.884 32.105 30.300 -0.131 0.000 1.124 75 R HN 0.545 nan 8.270 nan 0.000 0.463 76 F N 1.235 121.121 119.950 -0.106 0.000 2.507 76 F HA 0.484 5.011 4.527 -0.000 0.000 0.325 76 F C -0.319 175.520 175.800 0.065 0.000 1.116 76 F CA -0.944 57.064 58.000 0.014 0.000 0.930 76 F CB 2.029 40.999 39.000 -0.051 0.000 1.146 76 F HN 0.033 nan 8.300 nan 0.000 0.447 77 V N 2.488 122.561 119.914 0.264 0.000 2.686 77 V HA 0.320 4.440 4.120 -0.000 0.000 0.306 77 V C -0.707 175.500 176.094 0.189 0.000 1.065 77 V CA -1.167 61.246 62.300 0.189 0.000 0.894 77 V CB 1.787 33.683 31.823 0.123 0.000 1.004 77 V HN 0.810 nan 8.190 nan 0.000 0.424 78 D N 1.596 122.092 120.400 0.161 0.000 2.870 78 D HA -0.170 4.470 4.640 -0.000 0.000 0.228 78 D C -0.011 176.381 176.300 0.153 0.000 1.147 78 D CA 0.772 54.853 54.000 0.134 0.000 0.757 78 D CB -0.935 39.933 40.800 0.113 0.000 1.091 78 D HN 0.585 nan 8.370 nan 0.000 0.429 79 C N 0.639 120.049 119.300 0.183 0.000 2.376 79 C HA 0.403 4.862 4.460 -0.000 0.000 0.335 79 C C 0.923 175.979 174.990 0.110 0.000 1.229 79 C CA -0.893 58.229 59.018 0.173 0.000 1.867 79 C CB 1.435 29.316 27.740 0.234 0.000 2.319 79 C HN 0.045 nan 8.230 nan 0.000 0.515 80 K N 2.727 123.175 120.400 0.080 0.000 2.312 80 K HA 0.404 4.724 4.320 -0.000 0.000 0.287 80 K C -0.079 176.524 176.600 0.005 0.000 1.062 80 K CA 0.478 56.787 56.287 0.037 0.000 0.934 80 K CB 0.457 32.974 32.500 0.030 0.000 1.027 80 K HN 0.631 nan 8.250 nan 0.000 0.478 81 M N 4.355 123.945 119.600 -0.017 0.000 3.320 81 M HA 0.162 4.642 4.480 -0.000 0.000 0.414 81 M C -1.096 175.161 176.300 -0.072 0.000 1.553 81 M CA -0.624 54.639 55.300 -0.063 0.000 0.742 81 M CB 0.337 32.904 32.600 -0.055 0.000 1.434 81 M HN 0.275 nan 8.290 nan 0.000 0.505 82 L N 1.172 122.356 121.223 -0.066 0.000 2.453 82 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 82 L C 1.482 178.288 176.870 -0.107 0.000 1.182 82 L CA 1.127 55.924 54.840 -0.071 0.000 0.858 82 L CB 0.179 42.206 42.059 -0.052 0.000 1.120 82 L HN 0.742 nan 8.230 nan 0.000 0.474 83 G N 2.198 110.927 108.800 -0.119 0.000 2.179 83 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 83 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 83 G C 0.096 174.874 174.900 -0.204 0.000 1.010 83 G CA 0.087 45.102 45.100 -0.143 0.000 0.736 83 G HN 0.446 nan 8.290 nan 0.000 0.513 84 V N 0.796 120.551 119.914 -0.266 0.000 2.508 84 V HA 0.288 4.408 4.120 -0.000 0.000 0.281 84 V C 0.751 176.567 176.094 -0.464 0.000 1.041 84 V CA -0.431 61.608 62.300 -0.435 0.000 1.016 84 V CB 1.507 32.951 31.823 -0.631 0.000 0.984 84 V HN 0.435 nan 8.190 nan 0.000 0.478 85 N N 4.162 122.623 118.700 -0.399 0.000 2.521 85 N HA 0.139 4.879 4.740 -0.000 0.000 0.236 85 N C 0.264 175.636 175.510 -0.230 0.000 1.067 85 N CA -0.297 52.596 53.050 -0.262 0.000 0.939 85 N CB 0.320 38.712 38.487 -0.159 0.000 1.201 85 N HN 0.669 nan 8.380 nan 0.000 0.511 86 W N 1.150 122.365 121.300 -0.142 0.000 2.800 86 W HA -0.021 4.639 4.660 -0.000 0.000 0.249 86 W C 2.238 178.958 176.519 0.335 0.000 1.294 86 W CA 0.753 58.160 57.345 0.103 0.000 1.402 86 W CB -0.065 29.478 29.460 0.137 0.000 1.126 86 W HN 0.562 nan 8.180 nan 0.000 0.652 87 T N -2.872 111.891 114.554 0.349 0.000 2.962 87 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 87 T C 1.637 176.549 174.700 0.354 0.000 1.088 87 T CA 1.486 63.806 62.100 0.367 0.000 1.127 87 T CB -0.583 68.415 68.868 0.216 0.000 0.883 87 T HN 0.083 nan 8.240 nan 0.000 0.493 88 S N 0.501 116.334 115.700 0.222 0.000 2.556 88 S HA 0.654 5.124 4.470 -0.000 0.000 0.216 88 S C 0.992 175.661 174.600 0.116 0.000 0.970 88 S CA -0.301 57.984 58.200 0.142 0.000 0.912 88 S CB -0.247 62.984 63.200 0.051 0.000 0.790 88 S HN 0.794 nan 8.310 nan 0.000 0.504 89 A N 1.498 124.414 122.820 0.159 0.000 2.366 89 A HA 0.496 4.816 4.320 -0.000 0.000 0.250 89 A C 0.309 177.761 177.584 -0.220 0.000 1.099 89 A CA -0.318 51.688 52.037 -0.052 0.000 0.794 89 A CB 0.023 18.944 19.000 -0.132 0.000 1.056 89 A HN 0.417 nan 8.150 nan 0.000 0.499 90 Q N -0.168 119.452 119.800 -0.300 0.000 2.314 90 Q HA 0.428 4.768 4.340 -0.000 0.000 0.257 90 Q C -1.776 174.012 176.000 -0.354 0.000 0.975 90 Q CA 0.402 56.087 55.803 -0.197 0.000 0.933 90 Q CB 0.288 28.970 28.738 -0.093 0.000 1.195 90 Q HN 0.526 nan 8.270 nan 0.000 0.426 91 W N 5.288 126.695 121.300 0.178 0.000 2.666 91 W HA 0.554 5.214 4.660 -0.000 0.000 0.334 91 W C -1.859 174.735 176.519 0.125 0.000 1.051 91 W CA -1.906 55.548 57.345 0.183 0.000 1.224 91 W CB 1.285 30.863 29.460 0.198 0.000 1.405 91 W HN 0.584 nan 8.180 nan 0.000 0.513 92 P HA 0.132 nan 4.420 nan 0.000 0.276 92 P C 0.419 177.810 177.300 0.151 0.000 1.244 92 P CA -0.258 62.962 63.100 0.200 0.000 0.801 92 P CB 1.688 33.489 31.700 0.168 0.000 1.006 93 S N -0.160 115.593 115.700 0.087 0.000 2.501 93 S HA 0.049 4.519 4.470 -0.000 0.000 0.220 93 S C 0.802 175.391 174.600 -0.019 0.000 0.997 93 S CA -0.055 58.169 58.200 0.040 0.000 0.919 93 S CB -0.397 62.829 63.200 0.044 0.000 0.778 93 S HN 0.241 nan 8.310 nan 0.000 0.523 94 V N 3.698 123.607 119.914 -0.008 0.000 2.389 94 V HA 0.244 4.364 4.120 -0.000 0.000 0.264 94 V C -0.012 176.032 176.094 -0.084 0.000 1.049 94 V CA -0.659 61.618 62.300 -0.040 0.000 0.932 94 V CB 0.438 32.258 31.823 -0.005 0.000 1.011 94 V HN 0.379 nan 8.190 nan 0.000 0.475 95 K N 5.766 126.036 120.400 -0.217 0.000 2.298 95 K HA 0.552 4.872 4.320 -0.000 0.000 0.280 95 K C -0.443 176.088 176.600 -0.116 0.000 1.032 95 K CA -0.011 56.015 56.287 -0.435 0.000 0.958 95 K CB 0.911 32.810 32.500 -1.002 0.000 0.978 95 K HN 0.546 nan 8.250 nan 0.000 0.472 96 M N 2.060 121.711 119.600 0.086 0.000 2.267 96 M HA 0.163 4.643 4.480 -0.000 0.000 0.289 96 M C -0.964 175.518 176.300 0.303 0.000 1.043 96 M CA -0.454 54.954 55.300 0.179 0.000 0.928 96 M CB 1.982 34.663 32.600 0.136 0.000 1.613 96 M HN 0.561 nan 8.290 nan 0.000 0.450 97 E N 1.567 121.895 120.200 0.212 0.000 2.373 97 E HA 0.305 4.655 4.350 -0.000 0.000 0.267 97 E C 0.621 177.255 176.600 0.057 0.000 1.032 97 E CA 0.753 57.223 56.400 0.117 0.000 0.889 97 E CB 0.779 30.507 29.700 0.047 0.000 0.984 97 E HN 1.012 nan 8.360 nan 0.000 0.425 98 G N 2.346 111.144 108.800 -0.004 0.000 2.272 98 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.280 98 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.280 98 G C 0.754 175.673 174.900 0.032 0.000 1.067 98 G CA 0.351 45.441 45.100 -0.017 0.000 0.902 98 G HN 0.619 nan 8.290 nan 0.000 0.500 99 A N -1.201 121.671 122.820 0.087 0.000 2.014 99 A HA 0.549 4.869 4.320 -0.000 0.000 0.218 99 A C 1.275 178.933 177.584 0.123 0.000 1.163 99 A CA 1.286 53.413 52.037 0.151 0.000 0.652 99 A CB 0.130 19.290 19.000 0.266 0.000 0.808 99 A HN 0.826 nan 8.150 nan 0.000 0.449 100 L N -1.409 119.845 121.223 0.052 0.000 2.341 100 L HA 0.631 4.971 4.340 -0.000 0.000 0.267 100 L C -0.311 176.466 176.870 -0.156 0.000 1.009 100 L CA -0.610 54.189 54.840 -0.069 0.000 0.819 100 L CB 2.212 44.211 42.059 -0.100 0.000 1.323 100 L HN 0.048 nan 8.230 nan 0.000 0.425 101 S N 1.035 116.546 115.700 -0.314 0.000 2.572 101 S HA 0.737 5.207 4.470 -0.000 0.000 0.274 101 S C -1.543 172.875 174.600 -0.303 0.000 1.150 101 S CA -0.399 57.677 58.200 -0.207 0.000 0.944 101 S CB 0.743 63.877 63.200 -0.110 0.000 1.071 101 S HN 0.351 nan 8.310 nan 0.000 0.479 102 F N 2.369 122.341 119.950 0.036 0.000 2.518 102 F HA 0.593 5.120 4.527 -0.000 0.000 0.323 102 F C 0.153 175.975 175.800 0.037 0.000 1.129 102 F CA -0.544 57.504 58.000 0.080 0.000 0.920 102 F CB 2.036 41.038 39.000 0.002 0.000 1.160 102 F HN 0.589 nan 8.300 nan 0.000 0.440 103 E N 2.390 122.728 120.200 0.230 0.000 2.263 103 E HA 0.545 4.895 4.350 -0.000 0.000 0.268 103 E C -0.600 176.086 176.600 0.143 0.000 0.884 103 E CA -0.863 55.623 56.400 0.143 0.000 0.766 103 E CB 0.954 30.708 29.700 0.090 0.000 1.196 103 E HN 0.601 nan 8.360 nan 0.000 0.416 104 R N 1.017 121.586 120.500 0.114 0.000 3.416 104 R HA -0.178 4.162 4.340 -0.000 0.000 0.263 104 R C -1.104 175.265 176.300 0.115 0.000 1.053 104 R CA 0.800 56.959 56.100 0.099 0.000 0.705 104 R CB -2.658 27.692 30.300 0.084 0.000 1.124 104 R HN 0.447 nan 8.270 nan 0.000 0.444 105 C N -0.303 119.078 119.300 0.135 0.000 2.399 105 C HA 0.626 5.086 4.460 -0.000 0.000 0.348 105 C C 0.972 176.004 174.990 0.071 0.000 1.183 105 C CA -0.909 58.188 59.018 0.133 0.000 2.023 105 C CB 1.202 29.072 27.740 0.216 0.000 2.361 105 C HN 0.417 nan 8.230 nan 0.000 0.521 106 I N 2.616 123.212 120.570 0.044 0.000 2.307 106 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 106 I C 0.278 176.392 176.117 -0.005 0.000 1.021 106 I CA 0.175 61.476 61.300 0.001 0.000 1.224 106 I CB 0.613 38.602 38.000 -0.018 0.000 1.376 106 I HN 0.569 nan 8.210 nan 0.000 0.470 107 L N 4.763 125.984 121.223 -0.003 0.000 2.728 107 L HA 0.211 4.551 4.340 -0.000 0.000 0.238 107 L C 0.291 177.166 176.870 0.009 0.000 1.143 107 L CA -0.315 54.527 54.840 0.003 0.000 0.937 107 L CB -0.582 41.484 42.059 0.011 0.000 1.225 107 L HN 0.583 nan 8.230 nan 0.000 0.507 108 N N 1.446 120.143 118.700 -0.005 0.000 2.294 108 N HA -0.105 4.635 4.740 -0.000 0.000 0.248 108 N C 0.466 175.961 175.510 -0.025 0.000 1.242 108 N CA 0.689 53.744 53.050 0.010 0.000 0.848 108 N CB 0.176 38.660 38.487 -0.005 0.000 1.084 108 N HN 0.124 nan 8.380 nan 0.000 0.457 109 D N -1.438 118.948 120.400 -0.024 0.000 3.046 109 D HA -0.166 4.474 4.640 -0.000 0.000 0.210 109 D C -0.660 175.555 176.300 -0.142 0.000 1.124 109 D CA 0.944 54.903 54.000 -0.069 0.000 0.986 109 D CB -1.230 39.535 40.800 -0.058 0.000 1.118 109 D HN 0.422 nan 8.370 nan 0.000 0.416 110 S N -0.403 115.180 115.700 -0.195 0.000 2.593 110 S HA 0.457 4.927 4.470 -0.000 0.000 0.269 110 S C 0.742 175.022 174.600 -0.533 0.000 1.334 110 S CA -0.327 57.646 58.200 -0.379 0.000 1.015 110 S CB 1.157 64.073 63.200 -0.474 0.000 0.912 110 S HN 0.155 nan 8.310 nan 0.000 0.541 111 L N 2.537 123.425 121.223 -0.558 0.000 2.298 111 L HA 0.443 4.783 4.340 -0.000 0.000 0.284 111 L C -0.827 175.733 176.870 -0.517 0.000 1.013 111 L CA -0.208 54.389 54.840 -0.405 0.000 0.824 111 L CB 0.612 42.565 42.059 -0.176 0.000 1.221 111 L HN 0.684 nan 8.230 nan 0.000 0.418 112 F N 1.162 121.018 119.950 -0.157 0.000 2.698 112 F HA 0.182 4.709 4.527 -0.000 0.000 0.304 112 F C 0.505 176.272 175.800 -0.056 0.000 1.108 112 F CA -0.786 57.124 58.000 -0.150 0.000 1.263 112 F CB -0.191 38.558 39.000 -0.418 0.000 1.013 112 F HN 0.294 nan 8.300 nan 0.000 0.532 113 Y N 1.591 121.910 120.300 0.030 0.000 2.865 113 Y HA 0.214 4.764 4.550 -0.000 0.000 0.338 113 Y C 1.470 177.410 175.900 0.067 0.000 1.269 113 Y CA 0.902 59.033 58.100 0.052 0.000 1.585 113 Y CB 0.247 38.724 38.460 0.027 0.000 1.224 113 Y HN 0.470 nan 8.280 nan 0.000 0.554 114 G N 4.809 113.435 108.800 -0.290 0.000 2.175 114 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.265 114 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.265 114 G C -0.117 174.767 174.900 -0.027 0.000 0.979 114 G CA 0.333 45.355 45.100 -0.129 0.000 0.663 114 G HN 0.671 nan 8.290 nan 0.000 0.533 115 L N -0.886 120.306 121.223 -0.052 0.000 2.399 115 L HA 0.539 4.879 4.340 -0.000 0.000 0.266 115 L C 0.699 177.495 176.870 -0.122 0.000 1.114 115 L CA -1.426 53.309 54.840 -0.175 0.000 0.804 115 L CB 0.786 42.645 42.059 -0.332 0.000 1.146 115 L HN 0.131 nan 8.230 nan 0.000 0.451 116 Y N 2.537 122.668 120.300 -0.282 0.000 2.452 116 Y HA 0.333 4.883 4.550 -0.000 0.000 0.348 116 Y C 0.047 175.818 175.900 -0.215 0.000 0.985 116 Y CA -0.153 57.841 58.100 -0.178 0.000 1.214 116 Y CB 0.318 38.714 38.460 -0.108 0.000 1.136 116 Y HN 0.390 nan 8.280 nan 0.000 0.523 117 L N 6.663 127.565 121.223 -0.534 0.000 3.288 117 L HA 0.470 4.810 4.340 -0.000 0.000 0.293 117 L C 0.588 177.137 176.870 -0.535 0.000 1.294 117 L CA -0.525 54.043 54.840 -0.452 0.000 1.006 117 L CB -0.019 41.854 42.059 -0.311 0.000 1.407 117 L HN 0.733 nan 8.230 nan 0.000 0.592 118 A N -0.035 122.246 122.820 -0.898 0.000 2.520 118 A HA 0.444 4.764 4.320 -0.000 0.000 0.245 118 A C 1.502 178.877 177.584 -0.349 0.000 1.072 118 A CA 0.807 52.480 52.037 -0.607 0.000 0.761 118 A CB -0.016 18.592 19.000 -0.653 0.000 1.004 118 A HN 0.717 nan 8.150 nan 0.000 0.499 119 G N 1.204 109.844 108.800 -0.267 0.000 2.175 119 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.265 119 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.265 119 G C 0.314 175.083 174.900 -0.219 0.000 0.979 119 G CA 0.327 45.304 45.100 -0.206 0.000 0.663 119 G HN 1.350 nan 8.290 nan 0.000 0.533 120 V N 0.932 120.681 119.914 -0.276 0.000 2.572 120 V HA 0.236 4.356 4.120 -0.000 0.000 0.291 120 V C 0.983 176.896 176.094 -0.302 0.000 1.039 120 V CA 0.163 62.319 62.300 -0.240 0.000 1.055 120 V CB 1.290 32.974 31.823 -0.232 0.000 0.969 120 V HN 0.323 nan 8.190 nan 0.000 0.482 121 K N 5.733 126.019 120.400 -0.189 0.000 2.258 121 K HA 0.523 4.843 4.320 -0.000 0.000 0.284 121 K C -0.410 176.130 176.600 -0.100 0.000 1.051 121 K CA -0.085 56.087 56.287 -0.192 0.000 0.923 121 K CB 0.838 33.276 32.500 -0.104 0.000 1.046 121 K HN 0.591 nan 8.250 nan 0.000 0.474 122 M N 3.679 123.131 119.600 -0.247 0.000 2.389 122 M HA 0.178 4.658 4.480 -0.000 0.000 0.206 122 M C -1.129 175.140 176.300 -0.052 0.000 0.976 122 M CA -0.546 54.690 55.300 -0.108 0.000 0.648 122 M CB 1.296 33.761 32.600 -0.224 0.000 1.474 122 M HN 0.166 nan 8.290 nan 0.000 0.398 123 V N 1.165 121.076 119.914 -0.005 0.000 2.472 123 V HA 0.214 4.333 4.120 -0.000 0.000 0.290 123 V C 0.912 177.036 176.094 0.051 0.000 1.037 123 V CA -0.172 62.130 62.300 0.003 0.000 0.908 123 V CB 1.485 33.295 31.823 -0.022 0.000 0.985 123 V HN 0.861 nan 8.190 nan 0.000 0.454 124 E N 1.911 122.147 120.200 0.059 0.000 2.269 124 E HA -0.249 4.101 4.350 -0.000 0.000 0.223 124 E C -0.317 176.332 176.600 0.081 0.000 1.244 124 E CA 0.123 56.566 56.400 0.071 0.000 0.713 124 E CB -0.722 29.012 29.700 0.058 0.000 1.178 124 E HN 0.747 nan 8.360 nan 0.000 0.370 125 C N 0.156 119.513 119.300 0.095 0.000 2.358 125 C HA 0.532 4.992 4.460 -0.000 0.000 0.354 125 C C 0.587 175.628 174.990 0.086 0.000 1.183 125 C CA -0.735 58.337 59.018 0.090 0.000 2.150 125 C CB 1.303 29.098 27.740 0.093 0.000 2.361 125 C HN 0.454 nan 8.230 nan 0.000 0.535 126 R N 1.937 122.461 120.500 0.040 0.000 2.202 126 R HA 0.553 4.893 4.340 -0.000 0.000 0.334 126 R C -1.092 175.216 176.300 0.013 0.000 1.036 126 R CA -0.053 56.035 56.100 -0.020 0.000 0.878 126 R CB 0.132 30.340 30.300 -0.153 0.000 1.067 126 R HN 0.758 nan 8.270 nan 0.000 0.457 127 I N 5.255 125.912 120.570 0.144 0.000 2.833 127 I HA 0.191 4.361 4.170 -0.000 0.000 0.286 127 I C -0.437 175.869 176.117 0.314 0.000 1.287 127 I CA -0.472 60.955 61.300 0.211 0.000 1.046 127 I CB 0.609 38.775 38.000 0.277 0.000 1.612 127 I HN 0.550 nan 8.210 nan 0.000 0.585 128 H N 4.444 123.552 119.070 0.064 0.000 2.620 128 H HA 0.149 4.705 4.556 -0.000 0.000 0.313 128 H C -0.221 175.117 175.328 0.016 0.000 1.075 128 H CA -0.715 55.353 56.048 0.034 0.000 1.397 128 H CB 0.999 30.771 29.762 0.016 0.000 1.446 128 H HN 0.431 nan 8.280 nan 0.000 0.493 129 D N 0.574 121.034 120.400 0.100 0.000 2.870 129 D HA -0.163 4.476 4.640 -0.000 0.000 0.228 129 D C 0.129 176.433 176.300 0.006 0.000 1.147 129 D CA 0.719 54.736 54.000 0.029 0.000 0.757 129 D CB -1.199 39.613 40.800 0.020 0.000 1.091 129 D HN 0.638 nan 8.370 nan 0.000 0.429 130 A N 0.227 123.065 122.820 0.031 0.000 2.286 130 A HA 0.539 4.858 4.320 -0.000 0.000 0.286 130 A C 0.459 177.963 177.584 -0.134 0.000 1.097 130 A CA -0.308 51.692 52.037 -0.063 0.000 0.821 130 A CB 0.925 19.934 19.000 0.015 0.000 1.076 130 A HN 0.110 nan 8.150 nan 0.000 0.490 131 N N 0.110 118.653 118.700 -0.261 0.000 2.442 131 N HA 0.476 5.216 4.740 -0.000 0.000 0.274 131 N C -1.344 174.026 175.510 -0.234 0.000 1.002 131 N CA -0.497 52.461 53.050 -0.154 0.000 0.910 131 N CB 0.515 38.977 38.487 -0.042 0.000 1.244 131 N HN 0.397 nan 8.380 nan 0.000 0.492 132 F N 0.445 120.370 119.950 -0.041 0.000 2.668 132 F HA 0.253 4.779 4.527 -0.000 0.000 0.301 132 F C 0.906 176.693 175.800 -0.022 0.000 1.106 132 F CA -0.336 57.657 58.000 -0.012 0.000 1.289 132 F CB 0.261 39.183 39.000 -0.130 0.000 1.006 132 F HN 0.204 nan 8.300 nan 0.000 0.535 133 T N 2.097 116.706 114.554 0.092 0.000 2.871 133 T HA -0.054 4.296 4.350 -0.000 0.000 0.296 133 T C 0.800 175.254 174.700 -0.411 0.000 0.998 133 T CA 0.525 62.612 62.100 -0.022 0.000 1.162 133 T CB 0.245 69.202 68.868 0.148 0.000 0.947 133 T HN 0.335 nan 8.240 nan 0.000 0.536 134 E N -1.718 118.347 120.200 -0.226 0.000 3.547 134 E HA -0.238 4.112 4.350 -0.000 0.000 0.300 134 E C 0.420 176.925 176.600 -0.159 0.000 0.857 134 E CA 1.091 57.340 56.400 -0.252 0.000 1.039 134 E CB -1.733 27.695 29.700 -0.453 0.000 1.524 134 E HN 0.872 nan 8.360 nan 0.000 0.457 135 A N 1.318 124.095 122.820 -0.072 0.000 2.351 135 A HA 0.269 4.588 4.320 -0.000 0.000 0.257 135 A C 0.208 177.806 177.584 0.023 0.000 1.087 135 A CA 0.084 52.123 52.037 0.003 0.000 0.798 135 A CB 0.571 19.641 19.000 0.116 0.000 1.033 135 A HN 0.053 nan 8.150 nan 0.000 0.488 136 D N 1.006 121.397 120.400 -0.014 0.000 2.396 136 D HA 0.317 4.957 4.640 -0.000 0.000 0.225 136 D C -0.306 175.909 176.300 -0.141 0.000 1.121 136 D CA -0.284 53.691 54.000 -0.043 0.000 0.853 136 D CB 0.431 41.235 40.800 0.006 0.000 1.043 136 D HN 0.261 nan 8.370 nan 0.000 0.500 137 C N 4.276 123.529 119.300 -0.078 0.000 2.647 137 C HA 0.216 4.676 4.460 -0.000 0.000 0.296 137 C C 0.746 175.649 174.990 -0.145 0.000 1.403 137 C CA -0.700 58.250 59.018 -0.114 0.000 1.781 137 C CB -1.610 26.149 27.740 0.032 0.000 2.464 137 C HN 0.614 nan 8.230 nan 0.000 0.559 138 E N 1.548 121.659 120.200 -0.148 0.000 2.465 138 E HA -0.028 4.322 4.350 -0.000 0.000 0.260 138 E C 0.078 176.578 176.600 -0.166 0.000 0.980 138 E CA 0.662 56.989 56.400 -0.121 0.000 0.927 138 E CB 0.257 29.909 29.700 -0.081 0.000 0.934 138 E HN 0.417 nan 8.360 nan 0.000 0.459 139 D N 0.810 121.118 120.400 -0.152 0.000 3.077 139 D HA -0.241 4.399 4.640 -0.000 0.000 0.217 139 D C -0.153 175.994 176.300 -0.256 0.000 1.162 139 D CA 1.131 55.026 54.000 -0.177 0.000 0.943 139 D CB -1.608 39.111 40.800 -0.136 0.000 1.122 139 D HN 0.577 nan 8.370 nan 0.000 0.413 140 A N 0.415 123.040 122.820 -0.324 0.000 2.448 140 A HA 0.289 4.608 4.320 -0.000 0.000 0.239 140 A C 0.404 177.625 177.584 -0.604 0.000 1.080 140 A CA 0.459 52.188 52.037 -0.513 0.000 0.779 140 A CB 0.512 19.115 19.000 -0.661 0.000 1.026 140 A HN 0.076 nan 8.150 nan 0.000 0.499 141 D N 0.388 120.356 120.400 -0.720 0.000 2.440 141 D HA 0.463 5.103 4.640 -0.000 0.000 0.252 141 D C -0.992 174.906 176.300 -0.670 0.000 1.180 141 D CA -0.293 53.369 54.000 -0.563 0.000 0.894 141 D CB 0.200 40.798 40.800 -0.337 0.000 1.111 141 D HN 0.249 nan 8.370 nan 0.000 0.544 142 F N 1.124 120.777 119.950 -0.496 0.000 2.668 142 F HA 0.181 4.708 4.527 -0.000 0.000 0.297 142 F C 1.214 176.865 175.800 -0.248 0.000 1.124 142 F CA -0.327 57.421 58.000 -0.421 0.000 1.353 142 F CB 0.267 38.855 39.000 -0.686 0.000 0.992 142 F HN 0.103 nan 8.300 nan 0.000 0.524 143 T N 1.681 116.182 114.554 -0.089 0.000 2.849 143 T HA -0.102 4.248 4.350 -0.000 0.000 0.289 143 T C 0.861 175.582 174.700 0.035 0.000 1.010 143 T CA 0.716 62.798 62.100 -0.030 0.000 1.161 143 T CB 0.187 69.024 68.868 -0.052 0.000 0.989 143 T HN 0.475 nan 8.240 nan 0.000 0.523 144 Q N 0.009 119.854 119.800 0.075 0.000 2.348 144 Q HA -0.182 4.158 4.340 -0.000 0.000 0.221 144 Q C 0.144 176.215 176.000 0.119 0.000 0.735 144 Q CA 0.692 56.551 55.803 0.094 0.000 1.351 144 Q CB -1.497 27.280 28.738 0.065 0.000 1.640 144 Q HN 0.652 nan 8.270 nan 0.000 0.667 145 S N 0.653 116.442 115.700 0.149 0.000 2.617 145 S HA 0.263 4.733 4.470 -0.000 0.000 0.269 145 S C -0.165 174.561 174.600 0.210 0.000 1.292 145 S CA -0.636 57.669 58.200 0.175 0.000 1.010 145 S CB 1.276 64.603 63.200 0.212 0.000 0.944 145 S HN 0.225 nan 8.310 nan 0.000 0.536 146 D N 1.357 121.881 120.400 0.207 0.000 2.373 146 D HA 0.265 4.905 4.640 -0.000 0.000 0.227 146 D C -0.130 176.343 176.300 0.290 0.000 1.091 146 D CA -0.324 53.821 54.000 0.242 0.000 0.840 146 D CB 0.407 41.363 40.800 0.261 0.000 1.060 146 D HN 0.328 nan 8.370 nan 0.000 0.502 147 L N 3.144 124.516 121.223 0.248 0.000 2.700 147 L HA 0.199 4.539 4.340 -0.000 0.000 0.234 147 L C 1.159 178.092 176.870 0.106 0.000 1.156 147 L CA -0.318 54.662 54.840 0.233 0.000 0.946 147 L CB -0.128 42.111 42.059 0.301 0.000 1.216 147 L HN 0.291 nan 8.230 nan 0.000 0.493 148 K N 0.924 121.301 120.400 -0.038 0.000 2.477 148 K HA -0.015 4.305 4.320 -0.000 0.000 0.275 148 K C 1.308 177.762 176.600 -0.243 0.000 1.054 148 K CA 1.118 57.237 56.287 -0.281 0.000 1.135 148 K CB 0.075 32.210 32.500 -0.609 0.000 0.854 148 K HN 0.327 nan 8.250 nan 0.000 0.484 149 G N 2.416 111.078 108.800 -0.229 0.000 2.234 149 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 149 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 149 G C 0.130 174.993 174.900 -0.062 0.000 0.987 149 G CA 0.401 45.413 45.100 -0.146 0.000 0.625 149 G HN 0.640 nan 8.290 nan 0.000 0.532 150 S N 1.070 116.757 115.700 -0.022 0.000 2.560 150 S HA 0.481 4.950 4.470 -0.000 0.000 0.284 150 S C 0.537 175.077 174.600 -0.100 0.000 1.327 150 S CA 0.722 58.911 58.200 -0.018 0.000 1.055 150 S CB 1.035 64.262 63.200 0.045 0.000 0.868 150 S HN 0.450 nan 8.310 nan 0.000 0.506 151 T N 4.178 118.656 114.554 -0.127 0.000 2.749 151 T HA 0.456 4.806 4.350 -0.000 0.000 0.287 151 T C -0.761 173.819 174.700 -0.199 0.000 0.970 151 T CA -0.155 61.904 62.100 -0.069 0.000 0.980 151 T CB -0.083 68.791 68.868 0.010 0.000 0.924 151 T HN 0.317 nan 8.240 nan 0.000 0.456 152 F N 2.852 122.924 119.950 0.204 0.000 2.402 152 F HA 0.458 4.985 4.527 -0.000 0.000 0.355 152 F C 0.393 176.322 175.800 0.215 0.000 1.123 152 F CA -0.862 57.247 58.000 0.181 0.000 1.021 152 F CB 1.072 40.121 39.000 0.082 0.000 1.160 152 F HN 0.586 nan 8.300 nan 0.000 0.451 153 H N 3.342 122.547 119.070 0.226 0.000 3.181 153 H HA 0.316 4.872 4.556 -0.000 0.000 0.331 153 H C -0.285 175.118 175.328 0.125 0.000 0.988 153 H CA -0.996 55.141 56.048 0.149 0.000 1.449 153 H CB 0.438 30.251 29.762 0.086 0.000 1.749 153 H HN 0.513 nan 8.280 nan 0.000 0.501 154 N N 2.746 121.331 118.700 -0.192 0.000 2.735 154 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 154 N C -0.840 174.668 175.510 -0.003 0.000 1.083 154 N CA 1.548 54.526 53.050 -0.119 0.000 0.703 154 N CB -1.177 37.208 38.487 -0.170 0.000 1.005 154 N HN 0.618 nan 8.380 nan 0.000 0.550 155 T N 0.573 115.174 114.554 0.078 0.000 2.767 155 T HA 0.203 4.553 4.350 -0.000 0.000 0.288 155 T C 0.768 175.516 174.700 0.080 0.000 0.963 155 T CA -0.583 61.593 62.100 0.127 0.000 1.019 155 T CB 2.036 71.088 68.868 0.306 0.000 0.923 155 T HN 0.103 nan 8.240 nan 0.000 0.468 156 K N 3.604 124.036 120.400 0.052 0.000 2.349 156 K HA 0.256 4.576 4.320 -0.000 0.000 0.289 156 K C -0.008 176.605 176.600 0.022 0.000 1.064 156 K CA -0.186 56.116 56.287 0.025 0.000 0.947 156 K CB 0.049 32.556 32.500 0.012 0.000 1.007 156 K HN 0.571 nan 8.250 nan 0.000 0.478 157 L N 3.917 125.150 121.223 0.017 0.000 3.122 157 L HA 0.125 4.465 4.340 -0.000 0.000 0.274 157 L C -0.147 176.726 176.870 0.005 0.000 1.222 157 L CA -0.350 54.503 54.840 0.021 0.000 1.028 157 L CB 1.012 43.094 42.059 0.039 0.000 1.386 157 L HN 0.625 nan 8.230 nan 0.000 0.578 158 T N 0.852 115.400 114.554 -0.010 0.000 2.822 158 T HA 0.180 4.530 4.350 -0.000 0.000 0.288 158 T C 1.344 176.018 174.700 -0.043 0.000 0.991 158 T CA 1.128 63.217 62.100 -0.017 0.000 1.176 158 T CB 0.700 69.558 68.868 -0.017 0.000 0.951 158 T HN 0.627 nan 8.240 nan 0.000 0.526 159 G N 2.271 111.044 108.800 -0.045 0.000 2.189 159 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.267 159 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.267 159 G C 0.365 175.190 174.900 -0.125 0.000 0.975 159 G CA 0.074 45.130 45.100 -0.074 0.000 0.644 159 G HN 1.226 nan 8.290 nan 0.000 0.537 160 A N -0.236 122.503 122.820 -0.136 0.000 2.425 160 A HA 0.678 4.998 4.320 -0.000 0.000 0.242 160 A C 0.806 178.196 177.584 -0.324 0.000 1.077 160 A CA 1.125 53.023 52.037 -0.232 0.000 0.781 160 A CB 0.733 19.619 19.000 -0.189 0.000 1.020 160 A HN 1.580 nan 8.150 nan 0.000 0.494 161 S N -0.036 115.408 115.700 -0.427 0.000 2.437 161 S HA 0.633 5.102 4.470 -0.000 0.000 0.305 161 S C -0.600 173.641 174.600 -0.598 0.000 1.109 161 S CA -0.471 57.476 58.200 -0.422 0.000 1.099 161 S CB -0.101 62.928 63.200 -0.285 0.000 1.004 161 S HN 0.478 nan 8.310 nan 0.000 0.475 162 F N 3.877 123.519 119.950 -0.513 0.000 2.698 162 F HA 0.438 4.965 4.527 -0.000 0.000 0.304 162 F C 0.366 176.034 175.800 -0.219 0.000 1.108 162 F CA -0.632 57.100 58.000 -0.446 0.000 1.263 162 F CB 0.416 38.884 39.000 -0.886 0.000 1.013 162 F HN 0.425 nan 8.300 nan 0.000 0.532 163 I N 2.252 122.791 120.570 -0.053 0.000 2.821 163 I HA -0.155 4.015 4.170 -0.000 0.000 0.294 163 I C 0.729 176.892 176.117 0.077 0.000 1.210 163 I CA 0.865 62.178 61.300 0.022 0.000 1.430 163 I CB -0.401 37.587 38.000 -0.019 0.000 1.356 163 I HN 0.382 nan 8.210 nan 0.000 0.563 164 D N 2.341 122.818 120.400 0.128 0.000 3.059 164 D HA -0.195 4.445 4.640 -0.000 0.000 0.213 164 D C 0.600 177.010 176.300 0.183 0.000 1.144 164 D CA 1.346 55.427 54.000 0.136 0.000 0.975 164 D CB -0.897 39.955 40.800 0.086 0.000 1.125 164 D HN 0.730 nan 8.370 nan 0.000 0.412 165 A N -0.050 122.928 122.820 0.263 0.000 2.366 165 A HA 0.560 4.880 4.320 -0.000 0.000 0.249 165 A C 0.761 178.592 177.584 0.413 0.000 1.084 165 A CA 0.235 52.480 52.037 0.346 0.000 0.794 165 A CB 0.965 20.217 19.000 0.421 0.000 1.034 165 A HN 0.559 nan 8.150 nan 0.000 0.491 166 V N -1.336 118.773 119.914 0.325 0.000 3.001 166 V HA 0.639 4.759 4.120 -0.000 0.000 0.314 166 V C -0.002 176.166 176.094 0.124 0.000 1.099 166 V CA -0.851 61.550 62.300 0.168 0.000 0.989 166 V CB 1.620 33.504 31.823 0.102 0.000 1.040 166 V HN 0.997 nan 8.190 nan 0.000 0.434 167 N N 0.204 118.864 118.700 -0.066 0.000 2.725 167 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 167 N C -0.541 174.964 175.510 -0.008 0.000 1.103 167 N CA 1.586 54.586 53.050 -0.084 0.000 0.707 167 N CB -1.707 36.738 38.487 -0.070 0.000 1.043 167 N HN 1.125 nan 8.380 nan 0.000 0.553 168 Y N -1.216 119.136 120.300 0.087 0.000 2.316 168 Y HA 0.544 5.094 4.550 -0.000 0.000 0.331 168 Y C 0.511 176.538 175.900 0.212 0.000 1.083 168 Y CA -0.713 57.448 58.100 0.101 0.000 1.206 168 Y CB 0.625 39.051 38.460 -0.056 0.000 1.195 168 Y HN 0.096 nan 8.280 nan 0.000 0.497 169 H N 5.403 124.596 119.070 0.205 0.000 2.595 169 H HA 0.532 5.088 4.556 -0.000 0.000 0.313 169 H C -0.994 174.450 175.328 0.195 0.000 1.023 169 H CA -0.747 55.378 56.048 0.128 0.000 1.218 169 H CB 1.138 30.955 29.762 0.091 0.000 1.403 169 H HN 0.651 nan 8.280 nan 0.000 0.477 170 I N 3.140 123.799 120.570 0.148 0.000 2.448 170 I HA 0.031 4.201 4.170 -0.000 0.000 0.281 170 I C -0.402 175.725 176.117 0.017 0.000 1.027 170 I CA -0.669 60.655 61.300 0.040 0.000 1.111 170 I CB 1.701 39.567 38.000 -0.223 0.000 1.236 170 I HN 0.530 nan 8.210 nan 0.000 0.452 171 D N 7.180 127.648 120.400 0.113 0.000 2.344 171 D HA 0.144 4.784 4.640 -0.000 0.000 0.253 171 D C 1.382 177.734 176.300 0.086 0.000 1.255 171 D CA -0.224 53.864 54.000 0.147 0.000 0.894 171 D CB 0.952 41.925 40.800 0.289 0.000 1.067 171 D HN 0.590 nan 8.370 nan 0.000 0.492 172 I N 0.139 120.662 120.570 -0.079 0.000 2.850 172 I HA -0.163 4.007 4.170 -0.000 0.000 0.266 172 I C 1.014 176.957 176.117 -0.290 0.000 1.257 172 I CA 0.743 61.904 61.300 -0.232 0.000 1.465 172 I CB -0.452 37.322 38.000 -0.377 0.000 1.091 172 I HN 0.094 nan 8.210 nan 0.000 0.467 173 F N 0.818 120.734 119.950 -0.057 0.000 2.780 173 F HA 0.082 4.609 4.527 -0.000 0.000 0.299 173 F C 1.781 177.346 175.800 -0.392 0.000 1.146 173 F CA 0.865 58.746 58.000 -0.199 0.000 1.428 173 F CB -0.250 38.619 39.000 -0.218 0.000 1.115 173 F HN 0.209 nan 8.300 nan 0.000 0.583 174 H N -1.512 117.629 119.070 0.118 0.000 3.052 174 H HA 0.331 4.887 4.556 -0.000 0.000 0.257 174 H C -0.375 174.933 175.328 -0.032 0.000 1.193 174 H CA 0.034 56.098 56.048 0.027 0.000 1.072 174 H CB 0.277 30.068 29.762 0.048 0.000 1.685 174 H HN 0.103 nan 8.280 nan 0.000 0.630 175 N N 1.092 119.825 118.700 0.056 0.000 2.308 175 N HA 0.038 4.778 4.740 -0.000 0.000 0.283 175 N C -1.562 173.935 175.510 -0.021 0.000 1.105 175 N CA -0.468 52.599 53.050 0.028 0.000 0.840 175 N CB 3.126 41.643 38.487 0.051 0.000 1.633 175 N HN 0.068 nan 8.380 nan 0.000 0.476 176 D N 1.696 122.088 120.400 -0.013 0.000 2.359 176 D HA 0.300 4.940 4.640 -0.000 0.000 0.230 176 D C 0.672 176.965 176.300 -0.012 0.000 1.118 176 D CA -0.469 53.517 54.000 -0.023 0.000 0.844 176 D CB 0.504 41.297 40.800 -0.013 0.000 1.059 176 D HN 0.558 nan 8.370 nan 0.000 0.493 177 I N 0.628 121.189 120.570 -0.015 0.000 3.936 177 I HA 0.328 4.498 4.170 -0.000 0.000 0.330 177 I C 0.555 176.702 176.117 0.050 0.000 1.509 177 I CA -0.819 60.504 61.300 0.039 0.000 1.126 177 I CB -0.007 38.037 38.000 0.074 0.000 1.115 177 I HN 0.034 nan 8.210 nan 0.000 0.424 178 K N 2.948 123.354 120.400 0.010 0.000 2.466 178 K HA 0.014 4.334 4.320 -0.000 0.000 0.278 178 K C 0.364 176.974 176.600 0.017 0.000 1.048 178 K CA 0.476 56.767 56.287 0.006 0.000 1.088 178 K CB 0.238 32.733 32.500 -0.009 0.000 0.884 178 K HN 0.488 nan 8.250 nan 0.000 0.478 179 R N -0.172 120.344 120.500 0.026 0.000 3.994 179 R HA -0.231 4.109 4.340 -0.000 0.000 0.403 179 R C -0.041 176.263 176.300 0.007 0.000 1.126 179 R CA 0.829 56.938 56.100 0.015 0.000 1.143 179 R CB -2.280 28.017 30.300 -0.006 0.000 1.695 179 R HN 0.693 nan 8.270 nan 0.000 0.555 180 A N 1.761 124.604 122.820 0.039 0.000 2.406 180 A HA 0.448 4.768 4.320 -0.000 0.000 0.243 180 A C 0.394 177.901 177.584 -0.129 0.000 1.082 180 A CA 0.057 52.059 52.037 -0.059 0.000 0.786 180 A CB 0.334 19.325 19.000 -0.016 0.000 1.029 180 A HN 0.256 nan 8.150 nan 0.000 0.495 181 R N -0.064 120.191 120.500 -0.410 0.000 2.494 181 R HA 0.633 4.973 4.340 -0.000 0.000 0.305 181 R C -1.772 174.177 176.300 -0.585 0.000 0.959 181 R CA -0.120 55.804 56.100 -0.293 0.000 0.864 181 R CB 1.358 31.555 30.300 -0.172 0.000 1.159 181 R HN 0.599 nan 8.270 nan 0.000 0.446 182 F N -0.507 119.460 119.950 0.028 0.000 2.603 182 F HA 0.423 4.950 4.527 -0.000 0.000 0.317 182 F C 0.134 175.972 175.800 0.063 0.000 1.066 182 F CA -0.883 57.145 58.000 0.046 0.000 0.941 182 F CB 2.467 41.476 39.000 0.015 0.000 1.291 182 F HN 0.271 nan 8.300 nan 0.000 0.472 183 S N 1.689 117.566 115.700 0.295 0.000 2.482 183 S HA 0.622 5.092 4.470 -0.000 0.000 0.303 183 S C -0.614 174.091 174.600 0.176 0.000 1.091 183 S CA -0.695 57.617 58.200 0.187 0.000 1.057 183 S CB 1.208 64.499 63.200 0.152 0.000 1.031 183 S HN 0.394 nan 8.310 nan 0.000 0.485 184 L N 4.184 125.473 121.223 0.111 0.000 2.417 184 L HA 0.290 4.630 4.340 -0.000 0.000 0.268 184 L C -0.808 176.099 176.870 0.062 0.000 1.158 184 L CA -1.145 53.738 54.840 0.072 0.000 0.819 184 L CB 0.493 42.579 42.059 0.044 0.000 1.112 184 L HN 0.568 nan 8.230 nan 0.000 0.458 185 P HA 0.027 nan 4.420 nan 0.000 0.257 185 P C 0.771 178.074 177.300 0.004 0.000 1.241 185 P CA 0.248 63.358 63.100 0.017 0.000 0.816 185 P CB 0.426 32.127 31.700 0.002 0.000 1.150 186 E N 1.084 121.300 120.200 0.026 0.000 2.130 186 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 186 E C 1.972 178.555 176.600 -0.028 0.000 0.998 186 E CA 1.489 57.869 56.400 -0.034 0.000 0.806 186 E CB -0.521 29.194 29.700 0.026 0.000 0.738 186 E HN 0.289 nan 8.360 nan 0.000 0.459 187 A N 1.324 124.219 122.820 0.125 0.000 2.024 187 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 187 A C 2.367 179.894 177.584 -0.095 0.000 1.164 187 A CA 1.742 53.821 52.037 0.071 0.000 0.643 187 A CB -0.445 18.607 19.000 0.086 0.000 0.806 187 A HN 0.268 nan 8.150 nan 0.000 0.451 188 A N 0.320 123.094 122.820 -0.077 0.000 2.125 188 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 188 A C 2.336 179.837 177.584 -0.139 0.000 1.156 188 A CA 1.858 53.834 52.037 -0.101 0.000 0.671 188 A CB -0.849 18.108 19.000 -0.071 0.000 0.794 188 A HN 1.058 nan 8.150 nan 0.000 0.459 189 S N -0.040 115.554 115.700 -0.176 0.000 2.474 189 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 189 S C 1.691 176.165 174.600 -0.210 0.000 0.997 189 S CA 1.093 59.165 58.200 -0.214 0.000 0.949 189 S CB -0.719 62.298 63.200 -0.304 0.000 0.766 189 S HN 0.507 nan 8.310 nan 0.000 0.517 190 L N 0.564 121.655 121.223 -0.220 0.000 2.261 190 L HA -0.014 4.326 4.340 -0.000 0.000 0.216 190 L C 2.253 179.010 176.870 -0.189 0.000 1.114 190 L CA 0.922 55.612 54.840 -0.250 0.000 0.777 190 L CB -0.679 41.145 42.059 -0.393 0.000 0.910 190 L HN 0.357 nan 8.230 nan 0.000 0.440 191 L N -0.409 120.718 121.223 -0.159 0.000 2.362 191 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 191 L C 2.033 178.853 176.870 -0.085 0.000 1.134 191 L CA 0.323 55.097 54.840 -0.111 0.000 0.807 191 L CB -0.623 41.380 42.059 -0.093 0.000 0.927 191 L HN 0.343 nan 8.230 nan 0.000 0.447 192 N N -0.042 118.588 118.700 -0.116 0.000 2.289 192 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 192 N C 1.955 177.436 175.510 -0.049 0.000 1.016 192 N CA 1.467 54.450 53.050 -0.111 0.000 0.872 192 N CB -0.221 38.141 38.487 -0.208 0.000 0.973 192 N HN 0.304 nan 8.380 nan 0.000 0.433 193 S N 0.620 116.314 115.700 -0.009 0.000 2.419 193 S HA -0.033 4.437 4.470 -0.000 0.000 0.235 193 S C 1.637 176.355 174.600 0.197 0.000 1.019 193 S CA 0.640 58.917 58.200 0.128 0.000 0.982 193 S CB 0.005 63.307 63.200 0.170 0.000 0.789 193 S HN 0.237 nan 8.310 nan 0.000 0.490 194 L N 1.235 122.532 121.223 0.124 0.000 2.592 194 L HA 0.151 4.491 4.340 -0.000 0.000 0.227 194 L C 0.063 176.956 176.870 0.038 0.000 1.127 194 L CA 0.775 55.685 54.840 0.117 0.000 0.884 194 L CB -1.123 40.984 42.059 0.081 0.000 1.065 194 L HN 0.227 nan 8.230 nan 0.000 0.457 195 D N 0.471 120.878 120.400 0.012 0.000 3.068 195 D HA -0.193 4.447 4.640 -0.000 0.000 0.218 195 D C 0.479 176.770 176.300 -0.016 0.000 1.145 195 D CA 0.722 54.716 54.000 -0.010 0.000 0.896 195 D CB -1.523 39.271 40.800 -0.010 0.000 1.105 195 D HN 0.442 nan 8.370 nan 0.000 0.423 196 I N -1.291 119.267 120.570 -0.019 0.000 2.823 196 I HA 0.318 4.487 4.170 -0.000 0.000 0.290 196 I C 0.546 176.645 176.117 -0.031 0.000 1.091 196 I CA -0.209 61.076 61.300 -0.023 0.000 1.365 196 I CB 0.731 38.716 38.000 -0.026 0.000 1.427 196 I HN -0.053 nan 8.210 nan 0.000 0.583 197 E N 4.925 125.109 120.200 -0.027 0.000 2.073 197 E HA 0.418 4.768 4.350 -0.000 0.000 0.269 197 E C -1.403 175.179 176.600 -0.029 0.000 0.917 197 E CA -0.633 55.750 56.400 -0.028 0.000 0.757 197 E CB 0.769 30.456 29.700 -0.022 0.000 1.111 197 E HN 0.683 nan 8.360 nan 0.000 0.410 198 L N 3.585 124.787 121.223 -0.035 0.000 2.305 198 L HA 0.277 4.617 4.340 -0.000 0.000 0.281 198 L C 0.398 177.251 176.870 -0.028 0.000 1.085 198 L CA -0.115 54.704 54.840 -0.035 0.000 0.813 198 L CB 1.415 43.447 42.059 -0.045 0.000 1.157 198 L HN 0.482 nan 8.230 nan 0.000 0.436 199 S N 0.000 115.686 115.700 -0.023 0.000 2.498 199 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 199 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 199 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517