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 1ncd_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPKF MSTSVGDRVT ITcKASQDVS TAVVWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRHIGVPD RFAGSGSGTD YTLTISSVQA EDLALYYcQQ HYSPPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.288 176.300 -0.019 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 1 D CB 0.000 40.776 40.800 -0.041 0.000 0.688 2 I N -0.015 120.545 120.570 -0.018 0.000 2.577 2 I HA 0.589 4.759 4.170 -0.000 0.000 0.300 2 I C 0.015 176.141 176.117 0.015 0.000 0.990 2 I CA -0.771 60.537 61.300 0.013 0.000 1.283 2 I CB 1.070 39.087 38.000 0.028 0.000 1.411 2 I HN 0.116 nan 8.210 nan 0.000 0.515 3 V N 5.394 125.326 119.914 0.030 0.000 2.524 3 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 3 V C -0.466 175.658 176.094 0.051 0.000 1.035 3 V CA -0.589 61.735 62.300 0.040 0.000 0.867 3 V CB 1.590 33.437 31.823 0.040 0.000 1.004 3 V HN 0.516 nan 8.190 nan 0.000 0.426 4 M N 3.835 123.469 119.600 0.057 0.000 2.209 4 M HA 0.545 5.025 4.480 -0.000 0.000 0.355 4 M C -0.024 176.333 176.300 0.094 0.000 1.171 4 M CA -0.339 55.000 55.300 0.065 0.000 1.069 4 M CB 1.090 33.717 32.600 0.045 0.000 1.622 4 M HN 0.602 nan 8.290 nan 0.000 0.459 5 T N 2.943 117.558 114.554 0.103 0.000 2.812 5 T HA 0.569 4.918 4.350 -0.000 0.000 0.282 5 T C -0.339 174.442 174.700 0.134 0.000 0.990 5 T CA -0.752 61.413 62.100 0.109 0.000 0.960 5 T CB 1.685 70.606 68.868 0.089 0.000 0.948 5 T HN 0.511 nan 8.240 nan 0.000 0.438 6 Q N 2.057 121.945 119.800 0.147 0.000 2.333 6 Q HA 0.635 4.975 4.340 -0.000 0.000 0.268 6 Q C -0.997 175.085 176.000 0.138 0.000 1.007 6 Q CA -0.683 55.222 55.803 0.170 0.000 0.810 6 Q CB 1.571 30.434 28.738 0.208 0.000 1.264 6 Q HN 0.889 nan 8.270 nan 0.000 0.452 7 S N 2.105 117.881 115.700 0.127 0.000 2.566 7 S HA 0.635 5.105 4.470 -0.000 0.000 0.273 7 S C -2.809 171.846 174.600 0.092 0.000 1.157 7 S CA -1.267 56.994 58.200 0.101 0.000 0.938 7 S CB 1.479 64.730 63.200 0.084 0.000 1.087 7 S HN 0.308 nan 8.310 nan 0.000 0.474 8 P HA 0.452 nan 4.420 nan 0.000 0.276 8 P C 0.447 177.812 177.300 0.109 0.000 1.252 8 P CA -0.809 62.346 63.100 0.092 0.000 0.802 8 P CB 0.718 32.471 31.700 0.088 0.000 1.035 9 K N -0.081 120.396 120.400 0.127 0.000 2.228 9 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 9 K C -0.031 176.698 176.600 0.215 0.000 1.051 9 K CA 0.633 57.007 56.287 0.145 0.000 0.960 9 K CB 0.030 32.604 32.500 0.123 0.000 0.743 9 K HN 0.415 nan 8.250 nan 0.000 0.458 10 F N 0.169 120.136 119.950 0.028 0.000 2.576 10 F HA 0.487 5.014 4.527 -0.000 0.000 0.313 10 F C -1.301 174.512 175.800 0.022 0.000 1.078 10 F CA -1.038 56.978 58.000 0.027 0.000 0.921 10 F CB 1.787 40.800 39.000 0.021 0.000 1.232 10 F HN -0.244 nan 8.300 nan 0.000 0.459 11 M N 3.700 122.947 119.600 -0.588 0.000 2.378 11 M HA 0.504 4.984 4.480 -0.000 0.000 0.289 11 M C -1.637 174.294 176.300 -0.616 0.000 1.136 11 M CA -0.023 55.018 55.300 -0.431 0.000 0.917 11 M CB 2.301 34.752 32.600 -0.248 0.000 1.669 11 M HN 0.577 nan 8.290 nan 0.000 0.461 12 S N 1.410 116.879 115.700 -0.385 0.000 2.500 12 S HA 0.856 5.326 4.470 -0.000 0.000 0.301 12 S C -1.036 173.482 174.600 -0.137 0.000 1.092 12 S CA -0.622 57.420 58.200 -0.263 0.000 1.030 12 S CB 2.119 65.253 63.200 -0.109 0.000 1.031 12 S HN 0.715 nan 8.310 nan 0.000 0.483 13 T N 1.977 116.460 114.554 -0.118 0.000 2.900 13 T HA 0.542 4.892 4.350 -0.000 0.000 0.303 13 T C -0.377 174.275 174.700 -0.079 0.000 1.142 13 T CA -0.734 61.308 62.100 -0.096 0.000 1.007 13 T CB 1.603 70.394 68.868 -0.129 0.000 1.156 13 T HN 0.629 nan 8.240 nan 0.000 0.490 14 S N 0.539 116.198 115.700 -0.067 0.000 2.652 14 S HA 0.582 5.052 4.470 -0.000 0.000 0.270 14 S C 0.175 174.729 174.600 -0.078 0.000 1.243 14 S CA -0.836 57.323 58.200 -0.067 0.000 0.999 14 S CB 0.759 63.929 63.200 -0.050 0.000 0.973 14 S HN 0.496 nan 8.310 nan 0.000 0.544 15 V N 2.114 121.982 119.914 -0.078 0.000 2.446 15 V HA 0.488 4.608 4.120 -0.000 0.000 0.276 15 V C 1.409 177.463 176.094 -0.066 0.000 1.030 15 V CA 1.499 63.754 62.300 -0.075 0.000 1.033 15 V CB -0.373 31.405 31.823 -0.074 0.000 0.993 15 V HN 1.370 nan 8.190 nan 0.000 0.477 16 G N 3.788 112.546 108.800 -0.070 0.000 2.238 16 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 16 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 16 G C 0.129 174.987 174.900 -0.071 0.000 0.996 16 G CA 0.035 45.097 45.100 -0.063 0.000 0.632 16 G HN 0.586 nan 8.290 nan 0.000 0.503 17 D N 0.137 120.489 120.400 -0.080 0.000 2.511 17 D HA 0.539 5.179 4.640 -0.000 0.000 0.276 17 D C 0.674 176.907 176.300 -0.111 0.000 1.220 17 D CA -0.353 53.596 54.000 -0.084 0.000 1.077 17 D CB 0.608 41.362 40.800 -0.076 0.000 1.126 17 D HN 0.218 nan 8.370 nan 0.000 0.583 18 R N -0.105 120.328 120.500 -0.111 0.000 2.540 18 R HA 0.600 4.939 4.340 -0.000 0.000 0.287 18 R C -0.575 175.635 176.300 -0.150 0.000 0.980 18 R CA -0.729 55.289 56.100 -0.136 0.000 0.966 18 R CB 2.046 32.278 30.300 -0.113 0.000 1.106 18 R HN 0.135 nan 8.270 nan 0.000 0.480 19 V N 0.523 120.321 119.914 -0.194 0.000 3.159 19 V HA 0.639 4.758 4.120 -0.000 0.000 0.308 19 V C -1.317 174.639 176.094 -0.231 0.000 1.190 19 V CA -0.323 61.854 62.300 -0.206 0.000 1.037 19 V CB 2.697 34.370 31.823 -0.249 0.000 1.060 19 V HN 0.817 nan 8.190 nan 0.000 0.437 20 T N 3.883 118.309 114.554 -0.213 0.000 2.993 20 T HA 0.678 5.028 4.350 -0.000 0.000 0.312 20 T C -1.729 172.845 174.700 -0.211 0.000 1.115 20 T CA -0.216 61.752 62.100 -0.219 0.000 1.027 20 T CB 1.119 69.899 68.868 -0.146 0.000 1.116 20 T HN 0.534 nan 8.240 nan 0.000 0.464 21 I N 3.746 124.152 120.570 -0.274 0.000 2.378 21 I HA 0.419 4.588 4.170 -0.000 0.000 0.291 21 I C 0.372 176.453 176.117 -0.061 0.000 0.992 21 I CA -0.204 60.979 61.300 -0.195 0.000 1.154 21 I CB 2.278 40.092 38.000 -0.311 0.000 1.315 21 I HN 0.598 nan 8.210 nan 0.000 0.448 22 T N 3.992 118.596 114.554 0.083 0.000 2.795 22 T HA 0.458 4.808 4.350 -0.000 0.000 0.282 22 T C -0.605 174.289 174.700 0.323 0.000 0.980 22 T CA -0.532 61.680 62.100 0.187 0.000 1.012 22 T CB 1.187 70.123 68.868 0.113 0.000 0.936 22 T HN 0.635 nan 8.240 nan 0.000 0.457 23 c N 3.788 122.650 118.600 0.436 0.000 2.634 23 c HA 0.887 5.457 4.570 -0.000 0.000 0.313 23 c C -1.175 173.086 174.090 0.285 0.000 1.198 23 c CA -0.701 55.847 56.329 0.364 0.000 1.605 23 c CB 0.713 43.419 42.510 0.326 0.000 2.196 23 c HN 1.152 nan 8.230 nan 0.000 0.486 24 K N 4.041 124.563 120.400 0.202 0.000 2.543 24 K HA 0.792 5.112 4.320 -0.000 0.000 0.255 24 K C -1.181 175.502 176.600 0.139 0.000 0.934 24 K CA -0.303 56.094 56.287 0.183 0.000 0.810 24 K CB 1.611 34.186 32.500 0.124 0.000 1.315 24 K HN 0.896 nan 8.250 nan 0.000 0.433 25 A N 1.214 124.125 122.820 0.152 0.000 2.269 25 A HA 0.438 4.758 4.320 -0.000 0.000 0.319 25 A C 0.514 178.148 177.584 0.083 0.000 1.110 25 A CA -0.399 51.701 52.037 0.105 0.000 0.847 25 A CB 1.012 20.081 19.000 0.116 0.000 1.161 25 A HN 0.921 nan 8.150 nan 0.000 0.497 26 S N -0.290 115.448 115.700 0.064 0.000 2.671 26 S HA 0.265 4.735 4.470 -0.000 0.000 0.220 26 S C 0.267 174.897 174.600 0.049 0.000 0.951 26 S CA 0.223 58.454 58.200 0.052 0.000 0.932 26 S CB -0.660 62.565 63.200 0.043 0.000 0.777 26 S HN 0.916 nan 8.310 nan 0.000 0.508 27 Q N -0.607 119.227 119.800 0.057 0.000 2.776 27 Q HA 0.230 4.570 4.340 -0.000 0.000 0.289 27 Q C -2.213 173.816 176.000 0.048 0.000 0.912 27 Q CA -0.877 54.956 55.803 0.049 0.000 0.789 27 Q CB 0.013 28.784 28.738 0.056 0.000 1.498 27 Q HN 0.057 nan 8.270 nan 0.000 0.408 28 D N 0.718 121.132 120.400 0.022 0.000 2.426 28 D HA 0.073 4.713 4.640 -0.000 0.000 0.261 28 D C -0.032 176.222 176.300 -0.076 0.000 1.245 28 D CA 0.395 54.393 54.000 -0.003 0.000 0.917 28 D CB 0.866 41.651 40.800 -0.025 0.000 1.123 28 D HN 0.374 nan 8.370 nan 0.000 0.508 29 V N 3.509 123.399 119.914 -0.040 0.000 3.421 29 V HA 0.006 4.126 4.120 -0.000 0.000 0.316 29 V C 1.091 176.996 176.094 -0.315 0.000 1.347 29 V CA 0.447 62.637 62.300 -0.183 0.000 1.183 29 V CB -0.967 30.845 31.823 -0.018 0.000 1.092 29 V HN 0.861 nan 8.190 nan 0.000 0.433 30 S N 0.687 116.268 115.700 -0.199 0.000 3.427 30 S HA -0.313 4.157 4.470 -0.000 0.000 0.373 30 S C 1.089 175.779 174.600 0.150 0.000 0.973 30 S CA 1.011 59.169 58.200 -0.070 0.000 1.218 30 S CB -1.049 62.016 63.200 -0.225 0.000 0.912 30 S HN 0.978 nan 8.310 nan 0.000 0.483 31 T N -2.007 112.694 114.554 0.244 0.000 6.974 31 T HA -0.288 4.062 4.350 -0.000 0.000 0.287 31 T C 0.349 175.046 174.700 -0.005 0.000 2.146 31 T CA 1.483 63.772 62.100 0.314 0.000 3.451 31 T CB -1.695 67.423 68.868 0.418 0.000 1.630 31 T HN 1.769 nan 8.240 nan 0.000 1.173 32 A N 1.417 123.979 122.820 -0.430 0.000 2.981 32 A HA 0.533 4.853 4.320 -0.000 0.000 0.280 32 A C 0.285 177.279 177.584 -0.984 0.000 1.743 32 A CA 0.020 51.258 52.037 -1.332 0.000 1.430 32 A CB -0.051 18.194 19.000 -1.258 0.000 1.085 32 A HN 0.441 nan 8.150 nan 0.000 0.597 33 V N 2.543 122.061 119.914 -0.660 0.000 2.540 33 V HA 0.435 4.555 4.120 -0.000 0.000 0.302 33 V C -0.234 175.701 176.094 -0.264 0.000 1.035 33 V CA -0.473 61.502 62.300 -0.542 0.000 0.873 33 V CB 1.942 33.260 31.823 -0.842 0.000 0.992 33 V HN 0.422 nan 8.190 nan 0.000 0.428 34 V N 3.218 122.938 119.914 -0.323 0.000 2.715 34 V HA 0.552 4.671 4.120 -0.000 0.000 0.310 34 V C -1.257 174.555 176.094 -0.471 0.000 1.054 34 V CA -0.817 61.307 62.300 -0.293 0.000 0.928 34 V CB 2.251 33.830 31.823 -0.407 0.000 1.007 34 V HN 0.918 nan 8.190 nan 0.000 0.437 35 W N 2.460 123.657 121.300 -0.173 0.000 2.538 35 W HA 0.695 5.354 4.660 -0.000 0.000 0.322 35 W C -0.836 175.607 176.519 -0.127 0.000 1.028 35 W CA -0.327 57.001 57.345 -0.027 0.000 1.228 35 W CB 1.353 30.881 29.460 0.112 0.000 1.356 35 W HN 0.469 nan 8.180 nan 0.000 0.452 36 Y N 1.161 121.712 120.300 0.419 0.000 2.534 36 Y HA 0.450 5.000 4.550 -0.000 0.000 0.329 36 Y C 0.195 176.253 175.900 0.263 0.000 1.154 36 Y CA -1.157 57.118 58.100 0.292 0.000 1.192 36 Y CB 1.562 40.173 38.460 0.252 0.000 1.275 36 Y HN 0.254 nan 8.280 nan 0.000 0.491 37 Q N 1.942 121.887 119.800 0.240 0.000 2.340 37 Q HA 0.314 4.654 4.340 -0.000 0.000 0.268 37 Q C -1.669 174.315 176.000 -0.026 0.000 1.031 37 Q CA -0.891 54.828 55.803 -0.140 0.000 0.804 37 Q CB 1.909 30.547 28.738 -0.166 0.000 1.286 37 Q HN 0.798 nan 8.270 nan 0.000 0.448 38 Q N 3.591 123.349 119.800 -0.069 0.000 2.363 38 Q HA 0.319 4.659 4.340 -0.000 0.000 0.265 38 Q C -1.372 174.608 176.000 -0.033 0.000 1.032 38 Q CA -0.604 55.214 55.803 0.025 0.000 0.746 38 Q CB 1.325 30.162 28.738 0.165 0.000 1.237 38 Q HN 0.396 nan 8.270 nan 0.000 0.475 39 K N 4.211 124.599 120.400 -0.020 0.000 2.295 39 K HA 0.254 4.574 4.320 -0.000 0.000 0.270 39 K C -2.349 174.256 176.600 0.010 0.000 1.011 39 K CA -1.547 54.735 56.287 -0.008 0.000 0.953 39 K CB 0.687 33.189 32.500 0.004 0.000 0.956 39 K HN 0.372 nan 8.250 nan 0.000 0.477 40 P HA 0.101 nan 4.420 nan 0.000 0.276 40 P C -0.269 177.045 177.300 0.024 0.000 1.253 40 P CA 0.107 63.225 63.100 0.029 0.000 0.766 40 P CB 0.632 32.355 31.700 0.038 0.000 0.845 41 G N 2.389 111.203 108.800 0.024 0.000 2.324 41 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.292 41 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.292 41 G C -0.329 174.577 174.900 0.009 0.000 1.079 41 G CA -0.175 44.935 45.100 0.017 0.000 1.026 41 G HN 0.651 nan 8.290 nan 0.000 0.506 42 Q N -1.254 118.550 119.800 0.007 0.000 2.707 42 Q HA 0.629 4.968 4.340 -0.000 0.000 0.307 42 Q C -0.299 175.698 176.000 -0.006 0.000 0.934 42 Q CA -0.705 55.099 55.803 0.001 0.000 0.753 42 Q CB 1.385 30.126 28.738 0.005 0.000 1.478 42 Q HN 0.318 nan 8.270 nan 0.000 0.458 43 S N 1.417 117.110 115.700 -0.012 0.000 2.632 43 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 43 S C -2.440 172.154 174.600 -0.011 0.000 1.260 43 S CA -1.011 57.173 58.200 -0.028 0.000 1.010 43 S CB 0.543 63.724 63.200 -0.032 0.000 0.965 43 S HN 0.306 nan 8.310 nan 0.000 0.534 44 P HA 0.231 nan 4.420 nan 0.000 0.269 44 P C -0.802 176.548 177.300 0.085 0.000 1.209 44 P CA -0.282 62.839 63.100 0.035 0.000 0.776 44 P CB 0.393 32.062 31.700 -0.053 0.000 0.876 45 K N 2.609 123.097 120.400 0.146 0.000 2.292 45 K HA 0.412 4.732 4.320 -0.000 0.000 0.257 45 K C -0.804 175.923 176.600 0.212 0.000 0.940 45 K CA -0.902 55.462 56.287 0.127 0.000 0.811 45 K CB 1.031 33.564 32.500 0.056 0.000 1.120 45 K HN 0.427 nan 8.250 nan 0.000 0.428 46 L N 5.946 127.253 121.223 0.139 0.000 2.361 46 L HA 0.067 4.407 4.340 -0.000 0.000 0.278 46 L C -0.192 176.668 176.870 -0.017 0.000 1.113 46 L CA -0.342 54.463 54.840 -0.059 0.000 0.849 46 L CB 0.531 42.451 42.059 -0.231 0.000 1.155 46 L HN 0.828 nan 8.230 nan 0.000 0.452 47 L N 6.432 127.659 121.223 0.006 0.000 2.262 47 L HA 0.350 4.690 4.340 -0.000 0.000 0.197 47 L C 0.423 177.352 176.870 0.099 0.000 1.073 47 L CA 1.034 55.889 54.840 0.024 0.000 0.800 47 L CB 0.021 42.104 42.059 0.040 0.000 0.987 47 L HN 0.501 nan 8.230 nan 0.000 0.470 48 I N -1.625 119.032 120.570 0.143 0.000 2.730 48 I HA 0.300 4.470 4.170 -0.000 0.000 0.298 48 I C -1.232 174.989 176.117 0.174 0.000 1.089 48 I CA -0.955 60.440 61.300 0.158 0.000 1.041 48 I CB 2.412 40.561 38.000 0.248 0.000 1.235 48 I HN 0.019 nan 8.210 nan 0.000 0.423 49 Y N 0.414 120.761 120.300 0.079 0.000 2.634 49 Y HA 0.525 5.075 4.550 -0.000 0.000 0.340 49 Y C -0.658 175.398 175.900 0.260 0.000 1.058 49 Y CA -2.300 55.815 58.100 0.025 0.000 1.081 49 Y CB 0.290 38.694 38.460 -0.094 0.000 1.295 49 Y HN 0.660 nan 8.280 nan 0.000 0.487 50 W N 1.507 123.065 121.300 0.429 0.000 6.554 50 W HA -0.176 4.484 4.660 -0.000 0.000 0.398 50 W C 1.238 177.809 176.519 0.086 0.000 1.492 50 W CA 2.093 59.579 57.345 0.234 0.000 1.078 50 W CB -1.202 28.393 29.460 0.224 0.000 2.653 50 W HN 1.311 nan 8.180 nan 0.000 1.591 51 A N -3.242 119.727 122.820 0.248 0.000 2.617 51 A HA -0.428 3.892 4.320 -0.000 0.000 0.236 51 A C 1.529 179.283 177.584 0.283 0.000 0.551 51 A CA 2.318 54.503 52.037 0.247 0.000 1.144 51 A CB -1.854 17.344 19.000 0.329 0.000 1.384 51 A HN 0.765 nan 8.150 nan 0.000 0.694 52 S N -1.001 114.819 115.700 0.200 0.000 2.733 52 S HA 0.320 4.790 4.470 -0.000 0.000 0.247 52 S C 0.239 174.841 174.600 0.004 0.000 1.043 52 S CA 0.589 58.858 58.200 0.115 0.000 1.066 52 S CB 0.822 64.082 63.200 0.100 0.000 1.045 52 S HN 0.725 nan 8.310 nan 0.000 0.586 53 T N 3.537 118.015 114.554 -0.126 0.000 2.744 53 T HA 0.331 4.681 4.350 -0.000 0.000 0.291 53 T C 0.179 174.633 174.700 -0.410 0.000 0.957 53 T CA -0.334 61.561 62.100 -0.341 0.000 1.002 53 T CB 0.622 69.136 68.868 -0.590 0.000 0.919 53 T HN 0.192 nan 8.240 nan 0.000 0.468 54 R N 2.531 122.926 120.500 -0.174 0.000 2.543 54 R HA 0.173 4.513 4.340 -0.000 0.000 0.277 54 R C 0.712 177.041 176.300 0.048 0.000 1.074 54 R CA -0.495 55.578 56.100 -0.045 0.000 1.076 54 R CB 0.496 30.793 30.300 -0.005 0.000 0.993 54 R HN 0.657 nan 8.270 nan 0.000 0.459 55 H N 2.269 121.394 119.070 0.092 0.000 2.534 55 H HA 0.121 4.677 4.556 -0.000 0.000 0.364 55 H C -0.085 175.295 175.328 0.087 0.000 1.328 55 H CA -0.563 55.611 56.048 0.209 0.000 1.415 55 H CB 0.998 30.864 29.762 0.174 0.000 1.573 55 H HN 0.480 nan 8.280 nan 0.000 0.601 56 I N 1.398 121.616 120.570 -0.586 0.000 2.471 56 I HA 0.093 4.263 4.170 -0.000 0.000 0.294 56 I C 0.652 176.691 176.117 -0.129 0.000 1.123 56 I CA 1.271 62.387 61.300 -0.307 0.000 1.336 56 I CB -0.765 37.016 38.000 -0.364 0.000 1.430 56 I HN 0.891 nan 8.210 nan 0.000 0.533 57 G N 4.628 113.389 108.800 -0.065 0.000 2.135 57 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.183 57 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.183 57 G C -0.079 174.799 174.900 -0.037 0.000 1.004 57 G CA -0.083 44.996 45.100 -0.035 0.000 0.677 57 G HN 1.138 nan 8.290 nan 0.000 0.512 58 V N 0.013 119.896 119.914 -0.052 0.000 2.385 58 V HA 0.738 4.858 4.120 -0.000 0.000 0.269 58 V C -1.594 174.454 176.094 -0.077 0.000 1.043 58 V CA -2.090 60.121 62.300 -0.149 0.000 0.906 58 V CB 1.024 32.688 31.823 -0.265 0.000 0.995 58 V HN 0.158 nan 8.190 nan 0.000 0.467 59 P HA 0.133 nan 4.420 nan 0.000 0.267 59 P C 0.234 177.634 177.300 0.167 0.000 1.205 59 P CA 0.216 63.361 63.100 0.076 0.000 0.765 59 P CB 0.558 32.316 31.700 0.098 0.000 0.828 60 D N 2.406 122.873 120.400 0.111 0.000 2.426 60 D HA -0.239 4.401 4.640 -0.000 0.000 0.218 60 D C 1.280 177.656 176.300 0.127 0.000 0.978 60 D CA 1.102 55.167 54.000 0.109 0.000 0.983 60 D CB -0.530 40.302 40.800 0.054 0.000 0.862 60 D HN 0.318 nan 8.370 nan 0.000 0.498 61 R N -0.711 119.896 120.500 0.179 0.000 2.127 61 R HA 0.028 4.368 4.340 -0.000 0.000 0.238 61 R C 0.076 176.340 176.300 -0.059 0.000 1.134 61 R CA 0.583 56.708 56.100 0.042 0.000 0.975 61 R CB -0.228 30.052 30.300 -0.032 0.000 0.865 61 R HN 0.207 nan 8.270 nan 0.000 0.447 62 F N 0.216 120.145 119.950 -0.035 0.000 2.411 62 F HA 0.421 4.948 4.527 -0.000 0.000 0.355 62 F C 0.188 175.958 175.800 -0.051 0.000 1.117 62 F CA -1.268 56.700 58.000 -0.053 0.000 1.139 62 F CB 1.230 40.222 39.000 -0.012 0.000 1.120 62 F HN -0.107 nan 8.300 nan 0.000 0.493 63 A N 3.034 125.879 122.820 0.042 0.000 2.363 63 A HA 0.682 5.002 4.320 -0.000 0.000 0.296 63 A C 0.229 177.805 177.584 -0.012 0.000 1.237 63 A CA -0.529 51.518 52.037 0.015 0.000 0.773 63 A CB 0.130 19.116 19.000 -0.024 0.000 1.153 63 A HN 0.867 nan 8.150 nan 0.000 0.473 64 G N 0.748 109.578 108.800 0.050 0.000 2.539 64 G HA2 0.529 4.489 3.960 -0.000 0.000 0.258 64 G HA3 0.529 4.489 3.960 -0.000 0.000 0.258 64 G C -0.027 174.952 174.900 0.132 0.000 1.202 64 G CA 0.139 45.301 45.100 0.104 0.000 0.851 64 G HN 0.868 nan 8.290 nan 0.000 0.556 65 S N -1.776 114.053 115.700 0.216 0.000 2.636 65 S HA 0.872 5.342 4.470 -0.000 0.000 0.268 65 S C 0.053 174.849 174.600 0.327 0.000 1.159 65 S CA 0.427 58.751 58.200 0.208 0.000 0.815 65 S CB 1.450 64.712 63.200 0.103 0.000 1.130 65 S HN 2.252 nan 8.310 nan 0.000 0.471 66 G N 0.763 109.677 108.800 0.189 0.000 2.343 66 G HA2 0.403 4.362 3.960 -0.000 0.000 0.562 66 G HA3 0.403 4.362 3.960 -0.000 0.000 0.562 66 G C -0.797 174.046 174.900 -0.096 0.000 1.269 66 G CA 0.252 45.357 45.100 0.008 0.000 1.011 66 G HN 1.473 nan 8.290 nan 0.000 0.498 67 S N -1.883 113.459 115.700 -0.596 0.000 2.595 67 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 67 S C 1.148 175.419 174.600 -0.549 0.000 1.145 67 S CA 1.156 59.146 58.200 -0.351 0.000 0.825 67 S CB 0.853 63.961 63.200 -0.154 0.000 1.107 67 S HN 3.008 nan 8.310 nan 0.000 0.461 68 G N 2.109 110.807 108.800 -0.170 0.000 2.665 68 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.326 68 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.326 68 G C 0.915 175.786 174.900 -0.048 0.000 1.231 68 G CA 1.951 46.993 45.100 -0.096 0.000 0.992 68 G HN 1.979 nan 8.290 nan 0.000 0.549 69 T N -1.812 112.697 114.554 -0.074 0.000 3.069 69 T HA 0.470 4.820 4.350 -0.000 0.000 0.252 69 T C 0.126 174.813 174.700 -0.022 0.000 1.053 69 T CA 1.076 63.196 62.100 0.034 0.000 0.964 69 T CB 0.539 69.428 68.868 0.035 0.000 1.005 69 T HN 0.444 nan 8.240 nan 0.000 0.532 70 D N 0.755 120.977 120.400 -0.296 0.000 2.549 70 D HA 0.561 5.201 4.640 -0.000 0.000 0.251 70 D C -1.389 174.632 176.300 -0.466 0.000 1.153 70 D CA -0.412 53.461 54.000 -0.212 0.000 0.861 70 D CB 1.172 41.903 40.800 -0.115 0.000 1.207 70 D HN 0.219 nan 8.370 nan 0.000 0.543 71 Y N 0.294 120.672 120.300 0.129 0.000 2.602 71 Y HA 0.755 5.305 4.550 -0.000 0.000 0.342 71 Y C 0.223 176.285 175.900 0.271 0.000 1.029 71 Y CA -0.898 57.323 58.100 0.202 0.000 1.080 71 Y CB 2.666 41.263 38.460 0.229 0.000 1.284 71 Y HN 0.135 nan 8.280 nan 0.000 0.485 72 T N 1.759 116.567 114.554 0.423 0.000 2.982 72 T HA 0.518 4.868 4.350 -0.000 0.000 0.321 72 T C -2.336 172.345 174.700 -0.032 0.000 1.229 72 T CA -0.558 61.665 62.100 0.204 0.000 1.044 72 T CB 0.946 69.858 68.868 0.073 0.000 1.184 72 T HN 0.554 nan 8.240 nan 0.000 0.477 73 L N 4.478 125.408 121.223 -0.489 0.000 2.294 73 L HA 0.685 5.025 4.340 -0.000 0.000 0.283 73 L C -0.083 176.514 176.870 -0.456 0.000 1.015 73 L CA 0.045 54.465 54.840 -0.700 0.000 0.831 73 L CB 1.390 42.617 42.059 -1.388 0.000 1.217 73 L HN 0.681 nan 8.230 nan 0.000 0.420 74 T N 5.946 120.323 114.554 -0.295 0.000 2.889 74 T HA 0.609 4.959 4.350 -0.000 0.000 0.291 74 T C -0.048 174.451 174.700 -0.335 0.000 0.995 74 T CA -0.087 61.853 62.100 -0.267 0.000 1.092 74 T CB 0.897 69.666 68.868 -0.165 0.000 0.954 74 T HN 0.437 nan 8.240 nan 0.000 0.506 75 I N 1.712 122.043 120.570 -0.398 0.000 2.545 75 I HA 0.430 4.599 4.170 -0.000 0.000 0.292 75 I C -0.032 175.876 176.117 -0.349 0.000 1.040 75 I CA -0.720 60.261 61.300 -0.531 0.000 1.068 75 I CB 2.246 39.825 38.000 -0.701 0.000 1.251 75 I HN 0.564 nan 8.210 nan 0.000 0.424 76 S N 2.008 117.534 115.700 -0.289 0.000 2.689 76 S HA 0.402 4.872 4.470 -0.000 0.000 0.306 76 S C 0.271 174.775 174.600 -0.160 0.000 1.104 76 S CA -0.722 57.367 58.200 -0.185 0.000 0.973 76 S CB 1.700 64.824 63.200 -0.126 0.000 1.121 76 S HN 0.685 nan 8.310 nan 0.000 0.523 77 S N 0.427 116.058 115.700 -0.113 0.000 3.491 77 S HA -0.124 4.346 4.470 -0.000 0.000 0.371 77 S C 0.171 174.715 174.600 -0.092 0.000 0.980 77 S CA -0.001 58.147 58.200 -0.086 0.000 1.204 77 S CB -1.377 61.788 63.200 -0.059 0.000 0.915 77 S HN 0.570 nan 8.310 nan 0.000 0.482 78 V N 1.616 121.458 119.914 -0.120 0.000 2.584 78 V HA -0.026 4.094 4.120 -0.000 0.000 0.303 78 V C 0.769 176.816 176.094 -0.079 0.000 1.035 78 V CA 0.816 63.043 62.300 -0.123 0.000 1.172 78 V CB 0.764 32.501 31.823 -0.143 0.000 0.896 78 V HN 0.595 nan 8.190 nan 0.000 0.486 79 Q N 3.421 123.187 119.800 -0.057 0.000 2.222 79 Q HA 0.564 4.904 4.340 -0.000 0.000 0.252 79 Q C 1.016 176.999 176.000 -0.028 0.000 0.926 79 Q CA 0.045 55.831 55.803 -0.028 0.000 0.899 79 Q CB 1.554 30.296 28.738 0.006 0.000 1.250 79 Q HN 0.845 nan 8.270 nan 0.000 0.441 80 A N 2.816 125.615 122.820 -0.034 0.000 2.178 80 A HA -0.126 4.193 4.320 -0.000 0.000 0.218 80 A C 1.207 178.780 177.584 -0.019 0.000 1.157 80 A CA 1.426 53.438 52.037 -0.043 0.000 0.689 80 A CB -0.137 18.829 19.000 -0.057 0.000 0.787 80 A HN 0.828 nan 8.150 nan 0.000 0.465 81 E N -0.223 119.980 120.200 0.005 0.000 2.394 81 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 81 E C 0.069 176.708 176.600 0.067 0.000 1.044 81 E CA -0.070 56.347 56.400 0.027 0.000 0.939 81 E CB 0.079 29.797 29.700 0.030 0.000 1.089 81 E HN 0.340 nan 8.360 nan 0.000 0.456 82 D N -0.111 120.328 120.400 0.066 0.000 2.339 82 D HA 0.008 4.648 4.640 -0.000 0.000 0.217 82 D C 0.175 176.584 176.300 0.182 0.000 1.050 82 D CA -0.041 54.039 54.000 0.135 0.000 0.856 82 D CB 0.166 41.003 40.800 0.062 0.000 0.922 82 D HN 0.246 nan 8.370 nan 0.000 0.518 83 L N 1.043 122.326 121.223 0.099 0.000 2.562 83 L HA 0.344 4.684 4.340 -0.000 0.000 0.271 83 L C -0.255 176.671 176.870 0.093 0.000 1.167 83 L CA 0.357 55.251 54.840 0.089 0.000 0.917 83 L CB -0.022 42.059 42.059 0.037 0.000 1.187 83 L HN -0.011 nan 8.230 nan 0.000 0.482 84 A N 4.687 127.577 122.820 0.116 0.000 2.490 84 A HA 0.464 4.784 4.320 -0.000 0.000 0.292 84 A C -1.755 175.818 177.584 -0.018 0.000 1.047 84 A CA -0.809 51.220 52.037 -0.013 0.000 0.632 84 A CB 0.308 19.196 19.000 -0.186 0.000 1.323 84 A HN 0.626 nan 8.150 nan 0.000 0.448 85 L N 1.333 122.470 121.223 -0.143 0.000 2.257 85 L HA 0.497 4.837 4.340 -0.000 0.000 0.290 85 L C -1.406 175.207 176.870 -0.428 0.000 1.044 85 L CA -0.364 54.352 54.840 -0.207 0.000 0.810 85 L CB 0.698 42.649 42.059 -0.180 0.000 1.193 85 L HN 0.700 nan 8.230 nan 0.000 0.425 86 Y N 3.309 123.479 120.300 -0.217 0.000 2.330 86 Y HA 0.427 4.977 4.550 -0.000 0.000 0.336 86 Y C -0.662 175.213 175.900 -0.042 0.000 1.036 86 Y CA -0.302 57.792 58.100 -0.010 0.000 1.125 86 Y CB 1.107 39.609 38.460 0.069 0.000 1.194 86 Y HN 0.316 nan 8.280 nan 0.000 0.469 87 Y N 1.475 122.087 120.300 0.520 0.000 2.425 87 Y HA 0.508 5.058 4.550 -0.000 0.000 0.344 87 Y C -0.259 175.871 175.900 0.384 0.000 0.969 87 Y CA -1.582 56.785 58.100 0.445 0.000 1.052 87 Y CB 1.371 40.056 38.460 0.377 0.000 1.215 87 Y HN 0.662 nan 8.280 nan 0.000 0.451 88 c N 1.606 120.308 118.600 0.170 0.000 2.330 88 c HA 0.649 5.219 4.570 -0.000 0.000 0.344 88 c C -0.154 173.876 174.090 -0.099 0.000 1.273 88 c CA -0.880 55.198 56.329 -0.418 0.000 1.879 88 c CB 0.487 42.313 42.510 -1.140 0.000 2.376 88 c HN 0.888 nan 8.230 nan 0.000 0.534 89 Q N 1.941 121.657 119.800 -0.141 0.000 2.205 89 Q HA 0.396 4.736 4.340 -0.000 0.000 0.249 89 Q C -0.545 175.281 176.000 -0.290 0.000 0.948 89 Q CA -0.210 55.428 55.803 -0.275 0.000 0.895 89 Q CB 1.419 29.961 28.738 -0.326 0.000 1.249 89 Q HN 0.916 nan 8.270 nan 0.000 0.458 90 Q N 1.734 121.396 119.800 -0.230 0.000 2.248 90 Q HA 0.148 4.488 4.340 -0.000 0.000 0.263 90 Q C -1.223 174.756 176.000 -0.034 0.000 1.007 90 Q CA -0.270 55.423 55.803 -0.182 0.000 0.877 90 Q CB 1.120 29.782 28.738 -0.127 0.000 1.315 90 Q HN 0.978 nan 8.270 nan 0.000 0.454 91 H N 1.003 119.984 119.070 -0.148 0.000 2.907 91 H HA 0.231 4.787 4.556 -0.000 0.000 0.233 91 H C -0.635 174.716 175.328 0.039 0.000 1.285 91 H CA -0.411 55.566 56.048 -0.119 0.000 0.981 91 H CB -0.343 29.133 29.762 -0.476 0.000 2.255 91 H HN 0.569 nan 8.280 nan 0.000 0.601 92 Y N 1.265 121.561 120.300 -0.008 0.000 2.239 92 Y HA 0.451 5.001 4.550 -0.000 0.000 0.293 92 Y C -0.040 175.939 175.900 0.132 0.000 1.126 92 Y CA 0.296 58.393 58.100 -0.005 0.000 1.128 92 Y CB 0.537 38.946 38.460 -0.086 0.000 1.066 92 Y HN 0.260 nan 8.280 nan 0.000 0.516 93 S N 1.297 116.868 115.700 -0.215 0.000 2.566 93 S HA 0.502 4.972 4.470 -0.000 0.000 0.298 93 S C -2.737 171.497 174.600 -0.611 0.000 1.083 93 S CA -1.310 56.636 58.200 -0.424 0.000 0.978 93 S CB 2.107 65.071 63.200 -0.395 0.000 1.073 93 S HN -0.055 nan 8.310 nan 0.000 0.491 94 P HA 0.333 nan 4.420 nan 0.000 0.274 94 P C -2.465 174.487 177.300 -0.579 0.000 1.246 94 P CA -1.125 61.317 63.100 -1.097 0.000 0.795 94 P CB -0.186 30.972 31.700 -0.903 0.000 1.006 95 P HA 0.137 nan 4.420 nan 0.000 0.277 95 P C -1.155 175.854 177.300 -0.487 0.000 1.240 95 P CA -0.600 62.132 63.100 -0.615 0.000 0.798 95 P CB 0.502 32.017 31.700 -0.309 0.000 0.979 96 W N 1.374 122.603 121.300 -0.118 0.000 2.605 96 W HA 0.276 4.936 4.660 -0.000 0.000 0.327 96 W C 0.736 177.098 176.519 -0.262 0.000 1.332 96 W CA -0.534 56.688 57.345 -0.204 0.000 1.403 96 W CB -0.371 28.950 29.460 -0.232 0.000 1.452 96 W HN 0.229 nan 8.180 nan 0.000 0.503 97 T N 0.490 115.005 114.554 -0.065 0.000 2.845 97 T HA 0.550 4.900 4.350 -0.000 0.000 0.288 97 T C -0.258 174.376 174.700 -0.109 0.000 0.980 97 T CA -0.742 61.332 62.100 -0.042 0.000 1.071 97 T CB 1.024 69.890 68.868 -0.002 0.000 0.941 97 T HN 0.149 nan 8.240 nan 0.000 0.487 98 F N 0.874 120.847 119.950 0.038 0.000 2.362 98 F HA 0.735 5.262 4.527 -0.000 0.000 0.340 98 F C 1.364 177.210 175.800 0.076 0.000 1.088 98 F CA -0.401 57.627 58.000 0.047 0.000 1.096 98 F CB 0.726 39.718 39.000 -0.013 0.000 1.486 98 F HN 0.925 nan 8.300 nan 0.000 0.500 99 G N -1.075 107.942 108.800 0.361 0.000 2.820 99 G HA2 0.441 4.401 3.960 -0.000 0.000 0.291 99 G HA3 0.441 4.401 3.960 -0.000 0.000 0.291 99 G C 0.581 175.698 174.900 0.361 0.000 1.323 99 G CA -0.407 44.866 45.100 0.287 0.000 1.055 99 G HN 0.841 nan 8.290 nan 0.000 0.520 100 G N -1.505 107.462 108.800 0.277 0.000 2.650 100 G HA2 0.467 4.427 3.960 -0.000 0.000 0.214 100 G HA3 0.467 4.427 3.960 -0.000 0.000 0.214 100 G C 1.030 176.097 174.900 0.277 0.000 1.136 100 G CA 1.033 46.288 45.100 0.259 0.000 0.789 100 G HN 2.008 nan 8.290 nan 0.000 0.536 101 G N -1.742 107.194 108.800 0.227 0.000 2.712 101 G HA2 0.164 4.124 3.960 -0.000 0.000 0.686 101 G HA3 0.164 4.124 3.960 -0.000 0.000 0.686 101 G C -0.565 174.341 174.900 0.011 0.000 1.321 101 G CA -0.331 44.684 45.100 -0.141 0.000 0.813 101 G HN 0.745 nan 8.290 nan 0.000 0.599 102 T N 2.216 116.766 114.554 -0.008 0.000 2.991 102 T HA 0.515 4.865 4.350 -0.000 0.000 0.303 102 T C -0.317 174.430 174.700 0.080 0.000 1.015 102 T CA -0.831 61.312 62.100 0.072 0.000 1.007 102 T CB 1.823 70.747 68.868 0.094 0.000 1.034 102 T HN 0.574 nan 8.240 nan 0.000 0.446 103 K N 2.809 123.262 120.400 0.089 0.000 2.276 103 K HA 0.371 4.691 4.320 -0.000 0.000 0.285 103 K C -0.707 175.889 176.600 -0.005 0.000 1.062 103 K CA -0.772 55.574 56.287 0.098 0.000 0.918 103 K CB 0.995 33.615 32.500 0.200 0.000 1.055 103 K HN 0.479 nan 8.250 nan 0.000 0.477 104 L N 4.118 125.359 121.223 0.031 0.000 2.264 104 L HA 0.288 4.628 4.340 -0.000 0.000 0.287 104 L C 0.093 176.905 176.870 -0.095 0.000 1.039 104 L CA 0.038 54.816 54.840 -0.102 0.000 0.829 104 L CB 0.901 42.916 42.059 -0.072 0.000 1.211 104 L HN 0.522 nan 8.230 nan 0.000 0.427 105 E N 4.615 124.666 120.200 -0.249 0.000 2.313 105 E HA 0.256 4.606 4.350 -0.000 0.000 0.272 105 E C -1.018 175.529 176.600 -0.089 0.000 1.038 105 E CA -0.756 55.571 56.400 -0.122 0.000 0.863 105 E CB 1.127 30.724 29.700 -0.172 0.000 1.060 105 E HN 0.560 nan 8.360 nan 0.000 0.402 106 I N 4.128 124.690 120.570 -0.015 0.000 2.307 106 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 106 I C 0.532 176.632 176.117 -0.028 0.000 1.021 106 I CA -0.445 60.825 61.300 -0.051 0.000 1.224 106 I CB 0.693 38.643 38.000 -0.084 0.000 1.376 106 I HN 0.436 nan 8.210 nan 0.000 0.470 107 K N 6.791 127.181 120.400 -0.017 0.000 2.412 107 K HA 0.196 4.516 4.320 -0.000 0.000 0.281 107 K C -0.040 176.441 176.600 -0.198 0.000 1.027 107 K CA -0.079 56.217 56.287 0.015 0.000 0.989 107 K CB 1.125 33.655 32.500 0.050 0.000 0.935 107 K HN 0.590 nan 8.250 nan 0.000 0.475 108 R N 1.785 121.975 120.500 -0.517 0.000 2.950 108 R HA 0.537 4.877 4.340 -0.000 0.000 0.253 108 R C -1.152 174.934 176.300 -0.356 0.000 1.168 108 R CA -0.776 54.945 56.100 -0.632 0.000 1.014 108 R CB 1.661 31.256 30.300 -1.176 0.000 1.228 108 R HN 0.718 nan 8.270 nan 0.000 0.487 109 A N 0.855 123.562 122.820 -0.187 0.000 2.304 109 A HA 0.276 4.596 4.320 -0.000 0.000 0.271 109 A C -0.829 176.854 177.584 0.164 0.000 1.091 109 A CA -0.420 51.622 52.037 0.008 0.000 0.812 109 A CB 0.261 19.267 19.000 0.010 0.000 1.056 109 A HN 0.616 nan 8.150 nan 0.000 0.489 110 D N 0.412 120.968 120.400 0.260 0.000 2.382 110 D HA 0.500 5.140 4.640 -0.000 0.000 0.245 110 D C 0.035 176.490 176.300 0.258 0.000 1.120 110 D CA 0.983 55.200 54.000 0.361 0.000 0.890 110 D CB 1.256 42.223 40.800 0.278 0.000 1.201 110 D HN 0.725 nan 8.370 nan 0.000 0.433 111 A N 0.718 123.723 122.820 0.308 0.000 2.449 111 A HA 0.762 5.082 4.320 -0.000 0.000 0.302 111 A C -0.960 176.734 177.584 0.183 0.000 1.048 111 A CA -0.694 51.465 52.037 0.205 0.000 0.708 111 A CB 1.717 20.826 19.000 0.182 0.000 1.274 111 A HN 0.545 nan 8.150 nan 0.000 0.410 112 A N 2.669 125.562 122.820 0.121 0.000 2.340 112 A HA 0.920 5.240 4.320 -0.000 0.000 0.331 112 A C -2.647 174.976 177.584 0.066 0.000 1.140 112 A CA -1.865 50.216 52.037 0.073 0.000 0.801 112 A CB 0.583 19.635 19.000 0.087 0.000 1.234 112 A HN 0.628 nan 8.150 nan 0.000 0.469 113 P HA 0.201 nan 4.420 nan 0.000 0.272 113 P C -0.516 176.831 177.300 0.078 0.000 1.223 113 P CA 0.186 63.346 63.100 0.101 0.000 0.784 113 P CB 0.699 32.404 31.700 0.009 0.000 0.923 114 T N 1.894 116.512 114.554 0.106 0.000 2.801 114 T HA 0.309 4.659 4.350 -0.000 0.000 0.306 114 T C -0.009 174.748 174.700 0.095 0.000 1.020 114 T CA -0.337 61.810 62.100 0.080 0.000 0.948 114 T CB 0.224 69.138 68.868 0.076 0.000 0.962 114 T HN 0.087 nan 8.240 nan 0.000 0.465 115 V N 3.432 123.379 119.914 0.055 0.000 2.394 115 V HA 0.579 4.699 4.120 -0.000 0.000 0.282 115 V C 0.181 176.281 176.094 0.011 0.000 1.031 115 V CA -0.618 61.706 62.300 0.040 0.000 0.881 115 V CB 1.619 33.433 31.823 -0.014 0.000 0.982 115 V HN 0.845 nan 8.190 nan 0.000 0.451 116 S N 5.116 120.830 115.700 0.023 0.000 2.733 116 S HA 0.590 5.060 4.470 -0.000 0.000 0.294 116 S C -0.591 173.857 174.600 -0.253 0.000 1.149 116 S CA -0.342 57.775 58.200 -0.139 0.000 1.034 116 S CB 1.461 64.622 63.200 -0.066 0.000 1.015 116 S HN 0.709 nan 8.310 nan 0.000 0.486 117 I N 3.335 123.703 120.570 -0.338 0.000 2.437 117 I HA 0.617 4.787 4.170 -0.000 0.000 0.298 117 I C -1.702 174.113 176.117 -0.502 0.000 0.984 117 I CA -0.871 60.291 61.300 -0.229 0.000 1.214 117 I CB 0.664 38.636 38.000 -0.046 0.000 1.365 117 I HN 0.487 nan 8.210 nan 0.000 0.469 118 F N 7.978 127.768 119.950 -0.267 0.000 2.518 118 F HA 0.490 5.017 4.527 -0.000 0.000 0.323 118 F C -2.012 173.399 175.800 -0.648 0.000 1.129 118 F CA -2.187 55.581 58.000 -0.387 0.000 0.920 118 F CB 1.574 40.375 39.000 -0.332 0.000 1.160 118 F HN 0.320 nan 8.300 nan 0.000 0.440 119 P HA -0.001 nan 4.420 nan 0.000 0.266 119 P C -2.617 174.469 177.300 -0.357 0.000 1.193 119 P CA -0.800 61.811 63.100 -0.815 0.000 0.770 119 P CB -0.031 31.372 31.700 -0.496 0.000 0.836 120 P HA -0.039 nan 4.420 nan 0.000 0.261 120 P C 0.435 177.642 177.300 -0.155 0.000 1.173 120 P CA 0.665 63.575 63.100 -0.317 0.000 0.760 120 P CB 0.127 31.495 31.700 -0.552 0.000 0.783 121 S N 2.262 117.881 115.700 -0.135 0.000 2.549 121 S HA 0.066 4.536 4.470 -0.000 0.000 0.283 121 S C 1.501 176.078 174.600 -0.038 0.000 1.320 121 S CA 0.051 58.204 58.200 -0.077 0.000 1.058 121 S CB 0.083 63.229 63.200 -0.091 0.000 0.882 121 S HN 0.456 nan 8.310 nan 0.000 0.498 122 S N 4.074 119.771 115.700 -0.004 0.000 2.370 122 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 122 S C 1.673 176.275 174.600 0.004 0.000 1.033 122 S CA 1.295 59.506 58.200 0.018 0.000 1.011 122 S CB -0.587 62.629 63.200 0.027 0.000 0.852 122 S HN 0.909 nan 8.310 nan 0.000 0.457 123 E N 1.828 122.021 120.200 -0.012 0.000 2.110 123 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 123 E C 2.142 178.727 176.600 -0.026 0.000 0.988 123 E CA 1.116 57.506 56.400 -0.016 0.000 0.804 123 E CB -0.558 29.129 29.700 -0.022 0.000 0.745 123 E HN 0.737 nan 8.360 nan 0.000 0.458 124 Q N 0.708 120.481 119.800 -0.044 0.000 2.079 124 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 124 Q C 2.490 178.465 176.000 -0.041 0.000 0.974 124 Q CA 0.662 56.431 55.803 -0.057 0.000 0.840 124 Q CB -0.007 28.675 28.738 -0.093 0.000 0.898 124 Q HN 0.287 nan 8.270 nan 0.000 0.430 125 L N 0.007 121.214 121.223 -0.026 0.000 2.127 125 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 125 L C 2.376 179.259 176.870 0.022 0.000 1.089 125 L CA 1.421 56.270 54.840 0.015 0.000 0.757 125 L CB -0.402 41.695 42.059 0.064 0.000 0.899 125 L HN 0.251 nan 8.230 nan 0.000 0.434 126 T N -1.365 113.196 114.554 0.012 0.000 2.833 126 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 126 T C 1.775 176.478 174.700 0.004 0.000 1.054 126 T CA 1.535 63.642 62.100 0.011 0.000 1.135 126 T CB -0.077 68.794 68.868 0.006 0.000 0.869 126 T HN 0.278 nan 8.240 nan 0.000 0.466 127 S N 0.036 115.733 115.700 -0.005 0.000 2.631 127 S HA 0.370 4.840 4.470 -0.000 0.000 0.217 127 S C 1.718 176.314 174.600 -0.007 0.000 0.958 127 S CA 0.380 58.575 58.200 -0.009 0.000 0.920 127 S CB -0.006 63.182 63.200 -0.019 0.000 0.776 127 S HN 0.727 nan 8.310 nan 0.000 0.517 128 G N 0.806 109.607 108.800 0.002 0.000 2.159 128 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.256 128 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.256 128 G C 0.169 175.071 174.900 0.003 0.000 0.977 128 G CA -0.251 44.856 45.100 0.010 0.000 0.652 128 G HN 0.878 nan 8.290 nan 0.000 0.531 129 G N -0.935 107.853 108.800 -0.019 0.000 2.519 129 G HA2 0.918 4.878 3.960 -0.000 0.000 0.307 129 G HA3 0.918 4.878 3.960 -0.000 0.000 0.307 129 G C -0.441 174.407 174.900 -0.087 0.000 1.266 129 G CA 0.164 45.237 45.100 -0.045 0.000 0.970 129 G HN 1.521 nan 8.290 nan 0.000 0.481 130 A N 0.356 123.091 122.820 -0.142 0.000 2.374 130 A HA 0.884 5.204 4.320 -0.000 0.000 0.317 130 A C -0.289 177.113 177.584 -0.303 0.000 1.094 130 A CA -0.635 51.226 52.037 -0.294 0.000 0.765 130 A CB 1.838 20.558 19.000 -0.467 0.000 1.268 130 A HN 0.904 nan 8.150 nan 0.000 0.438 131 S N 0.320 115.816 115.700 -0.339 0.000 2.672 131 S HA 0.513 4.983 4.470 -0.000 0.000 0.291 131 S C -0.740 173.658 174.600 -0.337 0.000 1.145 131 S CA -0.447 57.566 58.200 -0.312 0.000 1.013 131 S CB 1.524 64.581 63.200 -0.238 0.000 1.017 131 S HN 0.672 nan 8.310 nan 0.000 0.487 132 V N 3.300 123.007 119.914 -0.346 0.000 2.481 132 V HA 0.563 4.683 4.120 -0.000 0.000 0.286 132 V C -0.280 175.729 176.094 -0.142 0.000 1.042 132 V CA -0.576 61.597 62.300 -0.213 0.000 0.928 132 V CB 1.565 33.356 31.823 -0.054 0.000 0.986 132 V HN 0.641 nan 8.190 nan 0.000 0.462 133 V N 4.111 124.004 119.914 -0.034 0.000 2.443 133 V HA 0.318 4.438 4.120 -0.000 0.000 0.293 133 V C -0.368 175.727 176.094 0.002 0.000 1.021 133 V CA -0.417 61.823 62.300 -0.100 0.000 0.848 133 V CB 1.690 33.307 31.823 -0.343 0.000 0.998 133 V HN 1.037 nan 8.190 nan 0.000 0.424 134 c N 6.900 125.582 118.600 0.136 0.000 2.329 134 c HA 0.728 5.298 4.570 -0.000 0.000 0.329 134 c C -0.616 173.535 174.090 0.100 0.000 1.275 134 c CA -0.554 55.834 56.329 0.098 0.000 1.726 134 c CB -0.029 42.560 42.510 0.131 0.000 2.291 134 c HN 0.650 nan 8.230 nan 0.000 0.514 135 F N 5.724 125.780 119.950 0.177 0.000 2.427 135 F HA 0.620 5.147 4.527 -0.000 0.000 0.346 135 F C -0.010 175.861 175.800 0.117 0.000 1.120 135 F CA -1.069 57.029 58.000 0.162 0.000 1.033 135 F CB 1.365 40.496 39.000 0.219 0.000 1.126 135 F HN 0.328 nan 8.300 nan 0.000 0.462 136 L N 4.632 126.059 121.223 0.340 0.000 2.384 136 L HA 0.391 4.731 4.340 -0.000 0.000 0.261 136 L C -0.780 176.334 176.870 0.408 0.000 1.024 136 L CA -0.259 54.745 54.840 0.272 0.000 0.899 136 L CB 0.582 42.727 42.059 0.144 0.000 1.243 136 L HN 0.489 nan 8.230 nan 0.000 0.449 137 N N 2.199 121.064 118.700 0.275 0.000 2.487 137 N HA 0.393 5.133 4.740 -0.000 0.000 0.292 137 N C -0.279 175.324 175.510 0.154 0.000 1.108 137 N CA -0.806 52.350 53.050 0.178 0.000 0.956 137 N CB 0.672 39.200 38.487 0.069 0.000 1.176 137 N HN 0.364 nan 8.380 nan 0.000 0.484 138 N N 0.628 119.329 118.700 0.001 0.000 2.727 138 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 138 N C -1.307 174.216 175.510 0.021 0.000 1.040 138 N CA 0.700 53.720 53.050 -0.050 0.000 0.712 138 N CB -1.220 37.265 38.487 -0.004 0.000 0.912 138 N HN 0.460 nan 8.380 nan 0.000 0.545 139 F N -0.928 119.062 119.950 0.066 0.000 2.483 139 F HA 0.800 5.327 4.527 -0.000 0.000 0.329 139 F C -0.276 175.654 175.800 0.217 0.000 1.064 139 F CA -1.307 56.681 58.000 -0.021 0.000 0.986 139 F CB 1.069 39.893 39.000 -0.295 0.000 1.218 139 F HN 0.047 nan 8.300 nan 0.000 0.484 140 Y N 1.599 122.090 120.300 0.319 0.000 2.333 140 Y HA 0.420 4.970 4.550 -0.000 0.000 0.319 140 Y C -2.991 173.214 175.900 0.508 0.000 1.200 140 Y CA -2.310 56.038 58.100 0.413 0.000 1.084 140 Y CB 1.917 40.509 38.460 0.219 0.000 1.268 140 Y HN 0.439 nan 8.280 nan 0.000 0.422 141 P HA -0.039 nan 4.420 nan 0.000 0.273 141 P C 0.577 177.883 177.300 0.010 0.000 1.252 141 P CA 0.062 62.871 63.100 -0.485 0.000 0.809 141 P CB 0.814 32.348 31.700 -0.277 0.000 1.017 142 K N 0.516 120.761 120.400 -0.259 0.000 2.057 142 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 142 K C -0.162 176.437 176.600 -0.002 0.000 1.049 142 K CA 1.619 57.647 56.287 -0.432 0.000 0.931 142 K CB -0.575 31.586 32.500 -0.564 0.000 0.714 142 K HN 0.484 nan 8.250 nan 0.000 0.440 143 D N 0.893 121.277 120.400 -0.027 0.000 2.295 143 D HA 0.162 4.802 4.640 -0.000 0.000 0.248 143 D C -0.248 176.057 176.300 0.009 0.000 1.154 143 D CA -0.059 53.925 54.000 -0.027 0.000 0.857 143 D CB 1.368 42.106 40.800 -0.103 0.000 1.117 143 D HN 0.147 nan 8.370 nan 0.000 0.468 144 I N 1.634 122.203 120.570 -0.003 0.000 2.571 144 I HA 0.209 4.379 4.170 -0.000 0.000 0.289 144 I C -1.337 174.751 176.117 -0.048 0.000 1.115 144 I CA -0.746 60.513 61.300 -0.069 0.000 1.045 144 I CB 1.910 39.671 38.000 -0.398 0.000 1.238 144 I HN 0.088 nan 8.210 nan 0.000 0.424 145 N N 5.927 124.604 118.700 -0.037 0.000 2.438 145 N HA 0.617 5.357 4.740 -0.000 0.000 0.282 145 N C -1.147 174.341 175.510 -0.036 0.000 1.037 145 N CA -0.554 52.490 53.050 -0.010 0.000 0.942 145 N CB 1.625 40.109 38.487 -0.005 0.000 1.136 145 N HN 0.396 nan 8.380 nan 0.000 0.481 146 V N 0.244 120.146 119.914 -0.018 0.000 2.555 146 V HA 0.643 4.763 4.120 -0.000 0.000 0.302 146 V C -0.638 175.447 176.094 -0.015 0.000 1.038 146 V CA -0.753 61.512 62.300 -0.059 0.000 0.887 146 V CB 1.450 33.238 31.823 -0.058 0.000 0.991 146 V HN 0.556 nan 8.190 nan 0.000 0.434 147 K N 3.579 123.931 120.400 -0.081 0.000 2.259 147 K HA 0.569 4.889 4.320 -0.000 0.000 0.249 147 K C -1.636 174.894 176.600 -0.118 0.000 0.942 147 K CA -0.363 55.925 56.287 0.000 0.000 0.816 147 K CB 2.518 35.015 32.500 -0.005 0.000 1.155 147 K HN 0.757 nan 8.250 nan 0.000 0.428 148 W N 1.429 122.733 121.300 0.006 0.000 2.512 148 W HA 0.388 5.048 4.660 -0.000 0.000 0.335 148 W C -0.223 176.305 176.519 0.015 0.000 1.088 148 W CA -0.346 57.013 57.345 0.024 0.000 1.236 148 W CB 1.355 30.835 29.460 0.033 0.000 1.307 148 W HN 0.182 nan 8.180 nan 0.000 0.567 149 K N 3.986 124.500 120.400 0.190 0.000 2.668 149 K HA 0.390 4.710 4.320 -0.000 0.000 0.246 149 K C -1.157 175.475 176.600 0.052 0.000 0.976 149 K CA -0.559 55.775 56.287 0.078 0.000 0.902 149 K CB 1.376 33.873 32.500 -0.005 0.000 1.172 149 K HN 0.337 nan 8.250 nan 0.000 0.452 150 I N 2.894 123.461 120.570 -0.005 0.000 2.307 150 I HA 0.087 4.257 4.170 -0.000 0.000 0.289 150 I C 0.038 175.971 176.117 -0.307 0.000 1.021 150 I CA -0.231 60.946 61.300 -0.206 0.000 1.224 150 I CB 0.823 38.686 38.000 -0.228 0.000 1.376 150 I HN 0.686 nan 8.210 nan 0.000 0.470 151 D N 5.820 126.039 120.400 -0.301 0.000 2.697 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.238 151 D C 1.211 177.451 176.300 -0.101 0.000 1.152 151 D CA 1.269 55.164 54.000 -0.174 0.000 0.666 151 D CB -0.392 40.367 40.800 -0.069 0.000 1.037 151 D HN 1.164 nan 8.370 nan 0.000 0.423 152 G N -0.768 107.981 108.800 -0.085 0.000 2.347 152 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.247 152 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.247 152 G C 0.422 175.299 174.900 -0.038 0.000 1.037 152 G CA 0.567 45.636 45.100 -0.051 0.000 0.622 152 G HN 0.571 nan 8.290 nan 0.000 0.521 153 S N 1.487 117.157 115.700 -0.050 0.000 2.448 153 S HA 0.427 4.897 4.470 -0.000 0.000 0.279 153 S C 0.211 174.802 174.600 -0.015 0.000 1.195 153 S CA -0.330 57.851 58.200 -0.032 0.000 1.051 153 S CB 1.583 64.755 63.200 -0.047 0.000 0.948 153 S HN 0.471 nan 8.310 nan 0.000 0.493 154 E N 2.012 122.217 120.200 0.007 0.000 2.493 154 E HA -0.036 4.314 4.350 -0.000 0.000 0.255 154 E C 0.215 176.849 176.600 0.057 0.000 0.999 154 E CA -0.059 56.363 56.400 0.037 0.000 0.934 154 E CB 0.370 30.089 29.700 0.030 0.000 0.940 154 E HN 0.225 nan 8.360 nan 0.000 0.473 155 R N 3.002 123.567 120.500 0.109 0.000 2.265 155 R HA 0.066 4.406 4.340 -0.000 0.000 0.314 155 R C 0.012 176.377 176.300 0.107 0.000 1.053 155 R CA 0.473 56.633 56.100 0.101 0.000 0.931 155 R CB 0.624 31.012 30.300 0.147 0.000 1.024 155 R HN 0.569 nan 8.270 nan 0.000 0.457 156 Q N 2.163 121.999 119.800 0.060 0.000 2.164 156 Q HA 0.215 4.555 4.340 -0.000 0.000 0.226 156 Q C -0.848 175.168 176.000 0.027 0.000 0.813 156 Q CA -0.186 55.651 55.803 0.056 0.000 0.978 156 Q CB 0.586 29.352 28.738 0.045 0.000 1.149 156 Q HN 0.639 nan 8.270 nan 0.000 0.489 157 N N -1.195 117.509 118.700 0.006 0.000 2.249 157 N HA 0.514 5.254 4.740 -0.000 0.000 0.296 157 N C 0.254 175.732 175.510 -0.053 0.000 1.051 157 N CA -0.225 52.816 53.050 -0.016 0.000 0.815 157 N CB 1.616 40.099 38.487 -0.006 0.000 1.487 157 N HN 0.050 nan 8.380 nan 0.000 0.475 158 G N -0.887 107.869 108.800 -0.073 0.000 2.154 158 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.186 158 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.186 158 G C -0.950 173.841 174.900 -0.181 0.000 1.000 158 G CA 0.001 45.033 45.100 -0.114 0.000 0.664 158 G HN 0.590 nan 8.290 nan 0.000 0.513 159 V N 1.196 121.008 119.914 -0.169 0.000 2.435 159 V HA 0.757 4.877 4.120 -0.000 0.000 0.290 159 V C 0.012 176.023 176.094 -0.138 0.000 1.030 159 V CA -0.757 61.411 62.300 -0.220 0.000 0.881 159 V CB 1.549 33.247 31.823 -0.208 0.000 0.983 159 V HN 0.280 nan 8.190 nan 0.000 0.445 160 L N 5.368 126.503 121.223 -0.147 0.000 2.329 160 L HA 0.592 4.931 4.340 -0.000 0.000 0.279 160 L C 0.005 176.789 176.870 -0.144 0.000 1.014 160 L CA -0.183 54.588 54.840 -0.114 0.000 0.814 160 L CB 1.503 43.505 42.059 -0.095 0.000 1.257 160 L HN 0.442 nan 8.230 nan 0.000 0.424 161 N N 1.126 119.701 118.700 -0.208 0.000 2.524 161 N HA 0.326 5.066 4.740 -0.000 0.000 0.261 161 N C -1.261 173.836 175.510 -0.689 0.000 0.998 161 N CA -0.128 52.671 53.050 -0.419 0.000 0.915 161 N CB 1.953 40.167 38.487 -0.455 0.000 1.187 161 N HN 0.507 nan 8.380 nan 0.000 0.507 162 S N 2.403 117.818 115.700 -0.476 0.000 2.472 162 S HA 0.650 5.120 4.470 -0.000 0.000 0.303 162 S C -1.056 173.422 174.600 -0.204 0.000 1.099 162 S CA -0.688 57.345 58.200 -0.279 0.000 1.077 162 S CB 0.758 63.943 63.200 -0.026 0.000 1.031 162 S HN 0.360 nan 8.310 nan 0.000 0.487 163 W N 2.380 123.763 121.300 0.139 0.000 2.666 163 W HA 0.314 4.974 4.660 -0.000 0.000 0.334 163 W C 0.040 176.645 176.519 0.144 0.000 1.051 163 W CA -0.928 56.522 57.345 0.174 0.000 1.224 163 W CB 1.331 30.897 29.460 0.176 0.000 1.405 163 W HN 0.404 nan 8.180 nan 0.000 0.513 164 T N 2.018 116.790 114.554 0.364 0.000 2.868 164 T HA -0.001 4.349 4.350 -0.000 0.000 0.292 164 T C 0.242 175.105 174.700 0.271 0.000 1.028 164 T CA -0.063 62.178 62.100 0.234 0.000 1.059 164 T CB 0.839 69.788 68.868 0.134 0.000 0.991 164 T HN 0.200 nan 8.240 nan 0.000 0.531 165 D N 0.422 120.932 120.400 0.184 0.000 2.380 165 D HA 0.092 4.732 4.640 -0.000 0.000 0.254 165 D C 0.308 176.681 176.300 0.121 0.000 1.288 165 D CA -0.251 53.856 54.000 0.179 0.000 1.008 165 D CB 0.533 41.402 40.800 0.115 0.000 1.099 165 D HN 0.438 nan 8.370 nan 0.000 0.537 166 Q N 0.458 120.299 119.800 0.069 0.000 2.314 166 Q HA 0.121 4.461 4.340 -0.000 0.000 0.258 166 Q C -0.951 174.955 176.000 -0.158 0.000 0.954 166 Q CA -0.486 55.190 55.803 -0.212 0.000 0.890 166 Q CB 0.879 29.522 28.738 -0.159 0.000 1.210 166 Q HN 0.263 nan 8.270 nan 0.000 0.410 167 D N 0.808 121.065 120.400 -0.237 0.000 2.350 167 D HA 0.028 4.668 4.640 -0.000 0.000 0.249 167 D C -0.134 176.093 176.300 -0.122 0.000 1.119 167 D CA 0.015 53.927 54.000 -0.146 0.000 0.886 167 D CB 0.936 41.645 40.800 -0.151 0.000 1.195 167 D HN 0.490 nan 8.370 nan 0.000 0.437 168 S N 2.165 117.821 115.700 -0.074 0.000 2.602 168 S HA 0.282 4.752 4.470 -0.000 0.000 0.246 168 S C 0.616 175.186 174.600 -0.049 0.000 1.009 168 S CA -0.334 57.835 58.200 -0.051 0.000 1.052 168 S CB 0.262 63.448 63.200 -0.023 0.000 0.778 168 S HN 0.432 nan 8.310 nan 0.000 0.455 169 K N 1.027 121.388 120.400 -0.064 0.000 2.999 169 K HA 0.171 4.490 4.320 -0.000 0.000 0.255 169 K C -1.237 175.319 176.600 -0.073 0.000 1.659 169 K CA 0.057 56.311 56.287 -0.055 0.000 1.029 169 K CB -0.192 32.281 32.500 -0.046 0.000 2.182 169 K HN 0.403 nan 8.250 nan 0.000 0.396 170 D N 1.200 121.552 120.400 -0.080 0.000 2.343 170 D HA 0.085 4.725 4.640 -0.000 0.000 0.255 170 D C -0.780 175.437 176.300 -0.139 0.000 1.187 170 D CA -0.167 53.775 54.000 -0.096 0.000 0.875 170 D CB 1.361 42.115 40.800 -0.077 0.000 1.136 170 D HN -0.058 nan 8.370 nan 0.000 0.469 171 S N 1.974 117.569 115.700 -0.176 0.000 4.117 171 S HA 0.194 4.664 4.470 -0.000 0.000 0.191 171 S C 0.387 174.818 174.600 -0.282 0.000 1.308 171 S CA -0.536 57.524 58.200 -0.233 0.000 0.906 171 S CB -1.083 61.974 63.200 -0.238 0.000 1.565 171 S HN 0.705 nan 8.310 nan 0.000 0.439 172 T N -0.961 113.414 114.554 -0.299 0.000 2.910 172 T HA 0.761 5.111 4.350 -0.000 0.000 0.287 172 T C -0.714 173.615 174.700 -0.618 0.000 1.050 172 T CA -0.742 61.179 62.100 -0.299 0.000 1.011 172 T CB 0.854 69.629 68.868 -0.155 0.000 1.195 172 T HN 0.228 nan 8.240 nan 0.000 0.540 173 Y N -0.832 119.224 120.300 -0.407 0.000 2.659 173 Y HA 0.770 5.320 4.550 -0.000 0.000 0.333 173 Y C 0.295 175.714 175.900 -0.801 0.000 1.064 173 Y CA -1.103 56.700 58.100 -0.495 0.000 1.141 173 Y CB 2.208 40.426 38.460 -0.402 0.000 1.316 173 Y HN 0.811 nan 8.280 nan 0.000 0.509 174 S N 1.323 116.944 115.700 -0.132 0.000 2.533 174 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 174 S C -1.310 173.527 174.600 0.395 0.000 1.143 174 S CA -0.845 57.423 58.200 0.113 0.000 0.891 174 S CB 1.884 65.106 63.200 0.037 0.000 1.105 174 S HN 0.629 nan 8.310 nan 0.000 0.468 175 M N 1.758 121.647 119.600 0.481 0.000 2.644 175 M HA 0.662 5.142 4.480 -0.000 0.000 0.304 175 M C -1.331 175.103 176.300 0.223 0.000 1.215 175 M CA -0.456 55.006 55.300 0.270 0.000 0.871 175 M CB 2.182 34.904 32.600 0.204 0.000 1.740 175 M HN 0.610 nan 8.290 nan 0.000 0.464 176 S N 1.456 117.222 115.700 0.110 0.000 2.789 176 S HA 0.418 4.888 4.470 -0.000 0.000 0.286 176 S C -1.398 173.233 174.600 0.051 0.000 1.153 176 S CA -0.398 57.923 58.200 0.201 0.000 1.084 176 S CB 1.211 64.552 63.200 0.236 0.000 1.036 176 S HN 0.653 nan 8.310 nan 0.000 0.484 177 S N 3.564 119.336 115.700 0.120 0.000 2.438 177 S HA 0.630 5.100 4.470 -0.000 0.000 0.316 177 S C -0.646 174.017 174.600 0.106 0.000 1.084 177 S CA -0.300 57.990 58.200 0.150 0.000 1.107 177 S CB 0.469 63.880 63.200 0.351 0.000 0.981 177 S HN 0.707 nan 8.310 nan 0.000 0.466 178 T N 5.579 120.074 114.554 -0.098 0.000 2.815 178 T HA 0.363 4.713 4.350 -0.000 0.000 0.289 178 T C -0.800 173.648 174.700 -0.419 0.000 1.000 178 T CA -0.511 61.447 62.100 -0.236 0.000 0.958 178 T CB 1.020 69.787 68.868 -0.168 0.000 0.944 178 T HN 0.466 nan 8.240 nan 0.000 0.442 179 L N 4.074 124.875 121.223 -0.704 0.000 2.265 179 L HA 0.539 4.879 4.340 -0.000 0.000 0.288 179 L C -0.128 176.485 176.870 -0.428 0.000 1.058 179 L CA 0.321 54.729 54.840 -0.719 0.000 0.809 179 L CB 0.615 41.976 42.059 -1.163 0.000 1.179 179 L HN 0.591 nan 8.230 nan 0.000 0.429 180 T N 6.160 120.535 114.554 -0.297 0.000 2.794 180 T HA 0.681 5.031 4.350 -0.000 0.000 0.280 180 T C -0.631 173.965 174.700 -0.174 0.000 0.987 180 T CA -0.266 61.704 62.100 -0.216 0.000 0.993 180 T CB 1.323 70.094 68.868 -0.162 0.000 0.939 180 T HN 0.469 nan 8.240 nan 0.000 0.449 181 L N 2.269 123.402 121.223 -0.149 0.000 2.301 181 L HA 0.695 5.035 4.340 -0.000 0.000 0.249 181 L C -0.203 176.643 176.870 -0.039 0.000 1.069 181 L CA -0.541 54.252 54.840 -0.079 0.000 0.865 181 L CB 2.330 44.352 42.059 -0.061 0.000 1.467 181 L HN 0.719 nan 8.230 nan 0.000 0.419 182 T N -1.550 113.017 114.554 0.021 0.000 2.907 182 T HA 0.309 4.659 4.350 -0.000 0.000 0.284 182 T C 0.874 175.629 174.700 0.091 0.000 1.004 182 T CA -0.702 61.420 62.100 0.037 0.000 1.063 182 T CB 1.613 70.506 68.868 0.042 0.000 0.992 182 T HN 0.554 nan 8.240 nan 0.000 0.483 183 K N 0.958 121.408 120.400 0.083 0.000 2.034 183 K HA -0.248 4.072 4.320 -0.000 0.000 0.214 183 K C 1.230 177.928 176.600 0.163 0.000 1.051 183 K CA 2.380 58.750 56.287 0.138 0.000 0.931 183 K CB -0.312 32.242 32.500 0.089 0.000 0.715 183 K HN 0.629 nan 8.250 nan 0.000 0.446 184 D N -0.181 120.280 120.400 0.103 0.000 2.178 184 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 184 D C 1.710 178.071 176.300 0.101 0.000 0.980 184 D CA 1.022 55.069 54.000 0.079 0.000 0.842 184 D CB -0.018 40.812 40.800 0.051 0.000 0.948 184 D HN 0.408 nan 8.370 nan 0.000 0.472 185 E N -1.080 119.203 120.200 0.138 0.000 2.158 185 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 185 E C 1.642 178.423 176.600 0.303 0.000 0.982 185 E CA 0.234 56.747 56.400 0.187 0.000 0.823 185 E CB -0.006 29.794 29.700 0.167 0.000 0.766 185 E HN 0.264 nan 8.360 nan 0.000 0.468 186 Y N 1.996 122.388 120.300 0.152 0.000 2.114 186 Y HA -0.144 4.406 4.550 -0.000 0.000 0.284 186 Y C 1.533 177.581 175.900 0.247 0.000 1.143 186 Y CA 1.942 60.170 58.100 0.215 0.000 1.135 186 Y CB -0.229 38.280 38.460 0.083 0.000 0.980 186 Y HN 0.031 nan 8.280 nan 0.000 0.499 187 E N -0.345 119.874 120.200 0.033 0.000 2.409 187 E HA -0.141 4.208 4.350 -0.000 0.000 0.198 187 E C 2.120 178.680 176.600 -0.066 0.000 1.024 187 E CA 0.323 56.672 56.400 -0.084 0.000 0.861 187 E CB -0.080 29.605 29.700 -0.026 0.000 0.788 187 E HN 0.433 nan 8.360 nan 0.000 0.521 188 R N -0.230 120.253 120.500 -0.028 0.000 2.200 188 R HA 0.033 4.373 4.340 -0.000 0.000 0.208 188 R C 0.814 176.865 176.300 -0.415 0.000 1.033 188 R CA 0.555 56.552 56.100 -0.171 0.000 1.000 188 R CB 0.287 30.510 30.300 -0.129 0.000 0.906 188 R HN 0.184 nan 8.270 nan 0.000 0.462 189 H N -1.389 117.662 119.070 -0.032 0.000 2.858 189 H HA 0.207 4.763 4.556 -0.000 0.000 0.318 189 H C 0.150 175.354 175.328 -0.206 0.000 1.419 189 H CA -0.399 55.576 56.048 -0.122 0.000 1.373 189 H CB 1.776 31.457 29.762 -0.135 0.000 1.915 189 H HN 0.045 nan 8.280 nan 0.000 0.704 190 N N -1.431 117.159 118.700 -0.184 0.000 2.406 190 N HA -0.072 4.668 4.740 -0.000 0.000 0.271 190 N C -0.483 174.737 175.510 -0.483 0.000 0.917 190 N CA 0.002 52.888 53.050 -0.274 0.000 0.905 190 N CB -0.150 38.232 38.487 -0.175 0.000 1.767 190 N HN 0.280 nan 8.380 nan 0.000 0.863 191 S N 0.067 115.502 115.700 -0.442 0.000 2.505 191 S HA 0.418 4.888 4.470 -0.000 0.000 0.276 191 S C -1.156 173.064 174.600 -0.632 0.000 1.274 191 S CA -0.433 57.513 58.200 -0.424 0.000 1.053 191 S CB -0.035 63.025 63.200 -0.234 0.000 0.919 191 S HN 0.246 nan 8.310 nan 0.000 0.490 192 Y N 0.698 120.914 120.300 -0.140 0.000 2.391 192 Y HA 0.576 5.126 4.550 -0.000 0.000 0.341 192 Y C 0.424 176.364 175.900 0.067 0.000 0.965 192 Y CA -0.646 57.479 58.100 0.043 0.000 1.067 192 Y CB 2.627 41.179 38.460 0.154 0.000 1.199 192 Y HN 0.712 nan 8.280 nan 0.000 0.450 193 T N 1.748 116.412 114.554 0.183 0.000 2.909 193 T HA 0.323 4.673 4.350 -0.000 0.000 0.299 193 T C -1.567 172.892 174.700 -0.403 0.000 1.073 193 T CA -0.611 61.461 62.100 -0.047 0.000 0.999 193 T CB 1.476 70.302 68.868 -0.071 0.000 1.098 193 T HN 0.708 nan 8.240 nan 0.000 0.477 194 c N 3.701 121.964 118.600 -0.561 0.000 2.291 194 c HA 0.629 5.199 4.570 -0.000 0.000 0.322 194 c C -0.165 173.658 174.090 -0.445 0.000 1.205 194 c CA -0.483 55.307 56.329 -0.898 0.000 1.495 194 c CB -0.845 41.205 42.510 -0.768 0.000 2.127 194 c HN 0.912 nan 8.230 nan 0.000 0.452 195 E N 4.298 124.275 120.200 -0.371 0.000 2.158 195 E HA 0.685 5.035 4.350 -0.000 0.000 0.271 195 E C -1.045 175.448 176.600 -0.177 0.000 0.911 195 E CA -0.143 56.133 56.400 -0.206 0.000 0.767 195 E CB 1.895 31.507 29.700 -0.146 0.000 1.120 195 E HN 0.874 nan 8.360 nan 0.000 0.405 196 A N 3.212 125.954 122.820 -0.130 0.000 2.386 196 A HA 0.636 4.956 4.320 -0.000 0.000 0.311 196 A C -0.830 176.716 177.584 -0.064 0.000 1.068 196 A CA -0.670 51.303 52.037 -0.107 0.000 0.743 196 A CB 1.615 20.542 19.000 -0.122 0.000 1.258 196 A HN 0.531 nan 8.150 nan 0.000 0.429 197 T N 2.377 116.901 114.554 -0.051 0.000 2.864 197 T HA 0.495 4.845 4.350 -0.000 0.000 0.310 197 T C -0.623 174.073 174.700 -0.007 0.000 1.040 197 T CA -0.243 61.841 62.100 -0.027 0.000 0.977 197 T CB 0.245 69.091 68.868 -0.036 0.000 0.976 197 T HN 0.712 nan 8.240 nan 0.000 0.459 198 H N 2.026 121.045 119.070 -0.085 0.000 2.797 198 H HA 0.379 4.935 4.556 -0.000 0.000 0.372 198 H C 0.988 176.296 175.328 -0.034 0.000 1.168 198 H CA -0.787 55.211 56.048 -0.082 0.000 1.163 198 H CB 2.050 31.744 29.762 -0.113 0.000 1.778 198 H HN 0.578 nan 8.280 nan 0.000 0.551 199 K N 1.048 121.089 120.400 -0.599 0.000 2.189 199 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 199 K C 1.137 177.718 176.600 -0.032 0.000 1.046 199 K CA 2.317 58.435 56.287 -0.282 0.000 0.928 199 K CB -0.153 32.143 32.500 -0.340 0.000 0.720 199 K HN 0.666 nan 8.250 nan 0.000 0.458 200 T N -1.768 112.881 114.554 0.159 0.000 3.155 200 T HA 0.022 4.372 4.350 -0.000 0.000 0.264 200 T C 0.878 175.638 174.700 0.100 0.000 1.160 200 T CA 0.375 62.579 62.100 0.173 0.000 1.075 200 T CB 0.109 69.136 68.868 0.265 0.000 0.921 200 T HN 0.114 nan 8.240 nan 0.000 0.533 201 S N -1.064 114.676 115.700 0.065 0.000 2.903 201 S HA 0.656 5.126 4.470 -0.000 0.000 0.314 201 S C 0.713 175.321 174.600 0.014 0.000 1.177 201 S CA 0.035 58.258 58.200 0.038 0.000 0.859 201 S CB 1.487 64.710 63.200 0.038 0.000 1.265 201 S HN 0.320 nan 8.310 nan 0.000 0.584 202 T N -0.542 114.017 114.554 0.008 0.000 3.467 202 T HA 0.299 4.649 4.350 -0.000 0.000 0.258 202 T C -0.353 174.345 174.700 -0.004 0.000 0.999 202 T CA 0.635 62.734 62.100 -0.001 0.000 1.148 202 T CB -0.717 68.152 68.868 0.001 0.000 1.186 202 T HN 0.544 nan 8.240 nan 0.000 0.401 203 S N 4.137 119.836 115.700 -0.002 0.000 2.455 203 S HA 0.525 4.995 4.470 -0.000 0.000 0.278 203 S C -2.643 171.953 174.600 -0.007 0.000 1.216 203 S CA -0.919 57.277 58.200 -0.006 0.000 1.055 203 S CB 0.614 63.812 63.200 -0.004 0.000 0.939 203 S HN 0.413 nan 8.310 nan 0.000 0.494 204 P HA 0.006 nan 4.420 nan 0.000 0.264 204 P C -0.273 177.012 177.300 -0.025 0.000 1.179 204 P CA -0.004 63.082 63.100 -0.024 0.000 0.763 204 P CB 0.257 31.936 31.700 -0.036 0.000 0.806 205 I N 3.012 123.566 120.570 -0.028 0.000 2.471 205 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 205 I C 0.140 176.224 176.117 -0.056 0.000 1.079 205 I CA -0.026 61.256 61.300 -0.031 0.000 1.398 205 I CB -0.038 37.945 38.000 -0.028 0.000 1.403 205 I HN 0.015 nan 8.210 nan 0.000 0.530 206 V N 6.621 126.501 119.914 -0.055 0.000 2.482 206 V HA 0.371 4.491 4.120 -0.000 0.000 0.295 206 V C -0.112 175.940 176.094 -0.071 0.000 1.026 206 V CA -0.809 61.446 62.300 -0.076 0.000 0.856 206 V CB 2.007 33.793 31.823 -0.062 0.000 1.001 206 V HN 0.603 nan 8.190 nan 0.000 0.424 207 K N 2.336 122.679 120.400 -0.095 0.000 2.221 207 K HA 0.865 5.185 4.320 -0.000 0.000 0.258 207 K C -0.666 175.908 176.600 -0.044 0.000 0.944 207 K CA -0.136 56.111 56.287 -0.067 0.000 0.823 207 K CB 2.011 34.462 32.500 -0.082 0.000 1.113 207 K HN 0.768 nan 8.250 nan 0.000 0.431 208 S N 2.128 117.841 115.700 0.021 0.000 2.541 208 S HA 0.712 5.182 4.470 -0.000 0.000 0.271 208 S C -1.538 173.171 174.600 0.181 0.000 1.133 208 S CA -0.898 57.350 58.200 0.081 0.000 0.876 208 S CB 0.781 63.987 63.200 0.010 0.000 1.105 208 S HN 0.509 nan 8.310 nan 0.000 0.470 209 F N 0.246 120.250 119.950 0.091 0.000 2.664 209 F HA 0.864 5.391 4.527 -0.000 0.000 0.317 209 F C -1.028 174.869 175.800 0.162 0.000 1.108 209 F CA -0.592 57.472 58.000 0.107 0.000 0.957 209 F CB 1.485 40.553 39.000 0.113 0.000 1.365 209 F HN 0.561 nan 8.300 nan 0.000 0.475 210 N N 1.204 119.940 118.700 0.060 0.000 3.997 210 N HA 0.137 4.877 4.740 -0.000 0.000 0.209 210 N C -1.853 173.788 175.510 0.219 0.000 1.108 210 N CA -0.721 52.337 53.050 0.014 0.000 1.020 210 N CB 2.163 40.561 38.487 -0.147 0.000 1.628 210 N HN 0.849 nan 8.380 nan 0.000 0.588 211 R N 1.769 122.432 120.500 0.272 0.000 2.473 211 R HA 0.071 4.411 4.340 -0.000 0.000 0.315 211 R C -0.218 176.155 176.300 0.121 0.000 0.972 211 R CA 0.439 56.666 56.100 0.213 0.000 1.047 211 R CB -0.128 30.293 30.300 0.202 0.000 0.932 211 R HN 0.402 nan 8.270 nan 0.000 0.411 212 N N 1.505 120.270 118.700 0.108 0.000 2.396 212 N HA 0.150 4.890 4.740 -0.000 0.000 0.275 212 N C -1.299 174.250 175.510 0.065 0.000 1.218 212 N CA -0.722 52.371 53.050 0.071 0.000 0.812 212 N CB 1.383 39.905 38.487 0.058 0.000 1.592 212 N HN 0.253 nan 8.380 nan 0.000 0.480 213 E N 0.077 120.307 120.200 0.049 0.000 2.369 213 E HA 0.511 4.861 4.350 -0.000 0.000 0.255 213 E C -0.328 176.295 176.600 0.038 0.000 1.172 213 E CA -0.124 56.302 56.400 0.043 0.000 0.932 213 E CB 0.547 30.268 29.700 0.035 0.000 1.040 213 E HN 0.587 nan 8.360 nan 0.000 0.454 214 C N 0.000 119.321 119.300 0.034 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.036 59.018 0.029 0.000 1.963 214 C CB 0.000 27.759 27.740 0.031 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568