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 1r3l_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FSCRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYCQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN RN 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 0.000 176.289 176.300 -0.019 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 1 D CB 0.000 40.779 40.800 -0.035 0.000 0.688 2 I N 1.646 122.199 120.570 -0.028 0.000 2.742 2 I HA -0.018 4.152 4.170 0.000 0.000 0.287 2 I C 0.067 176.160 176.117 -0.040 0.000 1.186 2 I CA 0.061 61.342 61.300 -0.031 0.000 1.417 2 I CB 0.244 38.217 38.000 -0.047 0.000 1.377 2 I HN 0.256 nan 8.210 nan 0.000 0.556 3 L N 8.785 129.997 121.223 -0.019 0.000 2.289 3 L HA 0.466 4.806 4.340 0.000 0.000 0.285 3 L C -0.651 176.212 176.870 -0.011 0.000 1.049 3 L CA -0.011 54.822 54.840 -0.011 0.000 0.804 3 L CB 0.921 42.984 42.059 0.006 0.000 1.195 3 L HN 0.396 nan 8.230 nan 0.000 0.428 4 L N 5.015 126.228 121.223 -0.016 0.000 2.305 4 L HA 0.485 4.825 4.340 0.000 0.000 0.284 4 L C -0.290 176.590 176.870 0.017 0.000 1.013 4 L CA -0.452 54.376 54.840 -0.020 0.000 0.819 4 L CB 1.591 43.605 42.059 -0.075 0.000 1.227 4 L HN 0.565 nan 8.230 nan 0.000 0.417 5 T N 2.687 117.264 114.554 0.039 0.000 2.749 5 T HA 0.336 4.686 4.350 0.000 0.000 0.287 5 T C -0.268 174.481 174.700 0.081 0.000 0.970 5 T CA -0.467 61.667 62.100 0.057 0.000 0.980 5 T CB 1.260 70.163 68.868 0.058 0.000 0.924 5 T HN 0.469 nan 8.240 nan 0.000 0.456 6 Q N 2.120 121.972 119.800 0.086 0.000 2.381 6 Q HA 0.552 4.892 4.340 0.000 0.000 0.263 6 Q C -0.786 175.283 176.000 0.116 0.000 1.030 6 Q CA -0.461 55.418 55.803 0.127 0.000 0.772 6 Q CB 1.588 30.399 28.738 0.121 0.000 1.232 6 Q HN 0.582 nan 8.270 nan 0.000 0.476 7 S N 3.064 118.836 115.700 0.120 0.000 2.571 7 S HA 0.631 5.101 4.470 0.000 0.000 0.284 7 S C -2.421 172.231 174.600 0.087 0.000 1.128 7 S CA -1.230 57.024 58.200 0.090 0.000 0.970 7 S CB 1.130 64.370 63.200 0.068 0.000 1.039 7 S HN 0.416 nan 8.310 nan 0.000 0.485 8 P HA 0.320 nan 4.420 nan 0.000 0.273 8 P C 0.414 177.765 177.300 0.085 0.000 1.250 8 P CA -0.403 62.733 63.100 0.060 0.000 0.793 8 P CB 0.763 32.484 31.700 0.036 0.000 1.011 9 A N 1.297 124.160 122.820 0.071 0.000 2.016 9 A HA 0.137 4.457 4.320 0.000 0.000 0.217 9 A C 1.275 178.914 177.584 0.092 0.000 1.162 9 A CA 0.803 52.886 52.037 0.076 0.000 0.662 9 A CB -0.398 18.635 19.000 0.055 0.000 0.812 9 A HN 0.542 nan 8.150 nan 0.000 0.450 10 I N -0.466 120.153 120.570 0.081 0.000 2.608 10 I HA 0.472 4.642 4.170 0.000 0.000 0.295 10 I C -1.456 174.699 176.117 0.064 0.000 1.049 10 I CA -0.847 60.507 61.300 0.090 0.000 1.063 10 I CB 2.192 40.237 38.000 0.075 0.000 1.248 10 I HN 0.084 nan 8.210 nan 0.000 0.424 11 L N 4.479 125.741 121.223 0.065 0.000 2.409 11 L HA 0.537 4.877 4.340 0.000 0.000 0.272 11 L C -0.854 176.018 176.870 0.002 0.000 0.980 11 L CA 0.067 54.899 54.840 -0.013 0.000 0.826 11 L CB 2.012 43.991 42.059 -0.134 0.000 1.268 11 L HN 0.516 nan 8.230 nan 0.000 0.407 12 S N 3.756 119.451 115.700 -0.008 0.000 2.449 12 S HA 0.859 5.329 4.470 0.000 0.000 0.310 12 S C -0.889 173.701 174.600 -0.016 0.000 1.096 12 S CA -0.582 57.629 58.200 0.018 0.000 1.095 12 S CB 1.842 65.069 63.200 0.045 0.000 1.007 12 S HN 0.587 nan 8.310 nan 0.000 0.474 13 V N 2.205 122.112 119.914 -0.013 0.000 3.114 13 V HA 0.692 4.812 4.120 0.000 0.000 0.308 13 V C -0.686 175.395 176.094 -0.022 0.000 1.168 13 V CA -0.504 61.773 62.300 -0.038 0.000 1.015 13 V CB 2.500 34.273 31.823 -0.084 0.000 1.050 13 V HN 0.826 nan 8.190 nan 0.000 0.433 14 S N 4.210 119.891 115.700 -0.032 0.000 2.585 14 S HA 0.588 5.058 4.470 0.000 0.000 0.277 14 S C -2.670 171.903 174.600 -0.046 0.000 1.241 14 S CA -0.831 57.349 58.200 -0.033 0.000 1.041 14 S CB 1.399 64.582 63.200 -0.027 0.000 0.987 14 S HN 0.768 nan 8.310 nan 0.000 0.512 15 P HA 0.103 nan 4.420 nan 0.000 0.264 15 P C 0.968 178.237 177.300 -0.052 0.000 1.179 15 P CA 1.127 64.194 63.100 -0.054 0.000 0.763 15 P CB 0.123 31.788 31.700 -0.058 0.000 0.806 16 G N -0.366 108.400 108.800 -0.057 0.000 2.245 16 G HA2 -0.285 3.675 3.960 0.000 0.000 0.264 16 G HA3 -0.285 3.675 3.960 0.000 0.000 0.264 16 G C 0.434 175.294 174.900 -0.067 0.000 0.985 16 G CA 0.561 45.626 45.100 -0.059 0.000 0.625 16 G HN 0.889 nan 8.290 nan 0.000 0.536 17 E N 0.087 120.245 120.200 -0.070 0.000 2.369 17 E HA 0.729 5.080 4.350 0.000 0.000 0.255 17 E C 0.417 176.956 176.600 -0.102 0.000 1.172 17 E CA 0.177 56.530 56.400 -0.078 0.000 0.932 17 E CB 0.333 29.989 29.700 -0.073 0.000 1.040 17 E HN 0.946 nan 8.360 nan 0.000 0.454 18 R N 0.003 120.439 120.500 -0.106 0.000 2.297 18 R HA 0.537 4.877 4.340 0.000 0.000 0.308 18 R C -0.972 175.232 176.300 -0.160 0.000 1.029 18 R CA -0.300 55.722 56.100 -0.129 0.000 0.929 18 R CB 1.128 31.362 30.300 -0.109 0.000 1.046 18 R HN 0.421 nan 8.270 nan 0.000 0.461 19 V N 3.224 123.012 119.914 -0.209 0.000 2.769 19 V HA 0.574 4.694 4.120 0.000 0.000 0.312 19 V C -1.178 174.704 176.094 -0.354 0.000 1.061 19 V CA -0.390 61.729 62.300 -0.302 0.000 0.931 19 V CB 2.559 34.159 31.823 -0.372 0.000 1.010 19 V HN 0.931 nan 8.190 nan 0.000 0.433 20 S N 5.502 120.950 115.700 -0.420 0.000 2.647 20 S HA 0.648 5.118 4.470 0.000 0.000 0.300 20 S C -1.066 173.284 174.600 -0.416 0.000 1.129 20 S CA -0.267 57.730 58.200 -0.338 0.000 1.029 20 S CB 1.060 64.153 63.200 -0.178 0.000 1.007 20 S HN 0.498 nan 8.310 nan 0.000 0.484 21 F N 1.866 121.702 119.950 -0.189 0.000 2.394 21 F HA 0.571 5.098 4.527 0.000 0.000 0.340 21 F C 1.023 176.855 175.800 0.054 0.000 1.105 21 F CA -0.443 57.507 58.000 -0.084 0.000 1.124 21 F CB 1.335 40.249 39.000 -0.143 0.000 1.145 21 F HN 0.451 nan 8.300 nan 0.000 0.505 22 S N 2.244 118.143 115.700 0.332 0.000 2.565 22 S HA 0.679 5.149 4.470 0.000 0.000 0.290 22 S C -1.138 173.731 174.600 0.449 0.000 1.150 22 S CA -0.491 57.911 58.200 0.337 0.000 1.058 22 S CB 1.272 64.582 63.200 0.184 0.000 1.032 22 S HN 0.865 nan 8.310 nan 0.000 0.510 23 C N 5.527 125.091 119.300 0.440 0.000 2.599 23 C HA 0.682 5.142 4.460 0.000 0.000 0.354 23 C C -0.746 174.430 174.990 0.310 0.000 1.092 23 C CA -0.609 58.597 59.018 0.314 0.000 1.280 23 C CB 0.275 28.123 27.740 0.181 0.000 1.829 23 C HN 1.087 nan 8.230 nan 0.000 0.454 24 R N 4.495 125.114 120.500 0.198 0.000 2.494 24 R HA 0.780 5.120 4.340 0.000 0.000 0.305 24 R C -0.378 176.005 176.300 0.138 0.000 0.959 24 R CA -0.126 56.087 56.100 0.188 0.000 0.864 24 R CB 1.585 31.957 30.300 0.121 0.000 1.159 24 R HN 0.904 nan 8.270 nan 0.000 0.446 25 A N 2.213 125.139 122.820 0.176 0.000 2.306 25 A HA 0.255 4.575 4.320 0.000 0.000 0.314 25 A C 0.971 178.600 177.584 0.076 0.000 1.164 25 A CA -0.332 51.765 52.037 0.099 0.000 0.822 25 A CB 1.178 20.252 19.000 0.124 0.000 1.130 25 A HN 0.988 nan 8.150 nan 0.000 0.496 26 S N 1.148 116.874 115.700 0.042 0.000 2.442 26 S HA -0.075 4.395 4.470 0.000 0.000 0.236 26 S C 0.648 175.271 174.600 0.039 0.000 1.007 26 S CA 1.266 59.488 58.200 0.036 0.000 0.965 26 S CB -0.500 62.714 63.200 0.023 0.000 0.773 26 S HN 0.892 nan 8.310 nan 0.000 0.504 27 Q N -0.375 119.452 119.800 0.045 0.000 2.615 27 Q HA 0.593 4.933 4.340 0.000 0.000 0.298 27 Q C -1.137 174.903 176.000 0.067 0.000 1.023 27 Q CA -0.982 54.849 55.803 0.047 0.000 0.768 27 Q CB 1.145 29.905 28.738 0.037 0.000 1.500 27 Q HN 0.011 nan 8.270 nan 0.000 0.441 28 S N 0.709 116.448 115.700 0.064 0.000 2.488 28 S HA 0.292 4.762 4.470 0.000 0.000 0.278 28 S C 0.483 175.138 174.600 0.092 0.000 1.259 28 S CA -0.598 57.652 58.200 0.084 0.000 1.061 28 S CB -0.356 62.880 63.200 0.061 0.000 0.910 28 S HN 0.563 nan 8.310 nan 0.000 0.491 29 I N 2.886 123.539 120.570 0.140 0.000 3.707 29 I HA 0.503 4.673 4.170 0.000 0.000 0.330 29 I C 1.026 177.221 176.117 0.130 0.000 1.572 29 I CA -0.461 60.895 61.300 0.094 0.000 1.104 29 I CB -0.573 37.426 38.000 -0.000 0.000 1.240 29 I HN 0.820 nan 8.210 nan 0.000 0.475 30 G N 3.074 111.972 108.800 0.163 0.000 2.629 30 G HA2 -0.412 3.548 3.960 0.000 0.000 0.313 30 G HA3 -0.412 3.548 3.960 0.000 0.000 0.313 30 G C 0.639 175.701 174.900 0.271 0.000 1.217 30 G CA 1.207 46.405 45.100 0.163 0.000 0.994 30 G HN 0.749 nan 8.290 nan 0.000 0.549 31 T N -2.706 111.982 114.554 0.224 0.000 3.288 31 T HA 0.439 4.790 4.350 0.000 0.000 0.293 31 T C -0.041 174.719 174.700 0.101 0.000 1.008 31 T CA 0.733 63.001 62.100 0.280 0.000 0.929 31 T CB 0.610 69.630 68.868 0.252 0.000 1.152 31 T HN 0.346 nan 8.240 nan 0.000 0.517 32 D N 2.046 122.415 120.400 -0.052 0.000 2.934 32 D HA 0.340 4.980 4.640 0.000 0.000 0.237 32 D C -0.480 175.368 176.300 -0.755 0.000 1.158 32 D CA -0.087 53.724 54.000 -0.316 0.000 0.971 32 D CB 0.225 40.929 40.800 -0.160 0.000 1.123 32 D HN 0.411 nan 8.370 nan 0.000 0.467 33 I N 0.755 120.774 120.570 -0.917 0.000 2.608 33 I HA 0.236 4.406 4.170 0.000 0.000 0.295 33 I C -1.049 174.437 176.117 -1.051 0.000 1.049 33 I CA -0.620 60.054 61.300 -1.043 0.000 1.063 33 I CB 1.658 38.941 38.000 -1.194 0.000 1.248 33 I HN 0.036 nan 8.210 nan 0.000 0.424 34 H N 4.481 123.245 119.070 -0.510 0.000 2.768 34 H HA 0.370 4.926 4.556 0.000 0.000 0.371 34 H C -1.737 173.308 175.328 -0.472 0.000 1.151 34 H CA -0.527 55.277 56.048 -0.406 0.000 1.165 34 H CB 1.242 30.764 29.762 -0.401 0.000 1.722 34 H HN 0.553 nan 8.280 nan 0.000 0.543 35 W N 1.638 122.789 121.300 -0.248 0.000 2.573 35 W HA 0.464 5.124 4.660 0.000 0.000 0.326 35 W C -0.858 175.396 176.519 -0.442 0.000 1.049 35 W CA -0.469 56.770 57.345 -0.176 0.000 1.220 35 W CB 1.028 30.456 29.460 -0.054 0.000 1.373 35 W HN 0.399 nan 8.180 nan 0.000 0.507 36 Y N 0.811 121.290 120.300 0.298 0.000 2.536 36 Y HA 0.403 4.953 4.550 0.000 0.000 0.347 36 Y C -0.118 175.827 175.900 0.076 0.000 1.000 36 Y CA -1.488 56.698 58.100 0.144 0.000 1.051 36 Y CB 2.038 40.556 38.460 0.096 0.000 1.259 36 Y HN 0.305 nan 8.280 nan 0.000 0.468 37 Q N 2.392 122.225 119.800 0.056 0.000 2.333 37 Q HA 0.402 4.742 4.340 0.000 0.000 0.267 37 Q C -1.579 174.333 176.000 -0.146 0.000 1.012 37 Q CA -0.861 54.781 55.803 -0.269 0.000 0.824 37 Q CB 1.956 30.489 28.738 -0.341 0.000 1.290 37 Q HN 0.825 nan 8.270 nan 0.000 0.449 38 Q N 4.245 123.940 119.800 -0.176 0.000 2.303 38 Q HA 0.365 4.706 4.340 0.000 0.000 0.267 38 Q C -1.203 174.743 176.000 -0.091 0.000 1.011 38 Q CA -0.467 55.287 55.803 -0.081 0.000 0.740 38 Q CB 1.353 30.085 28.738 -0.011 0.000 1.250 38 Q HN 0.643 nan 8.270 nan 0.000 0.458 39 R N 0.979 121.431 120.500 -0.080 0.000 2.583 39 R HA 0.331 4.671 4.340 0.000 0.000 0.268 39 R C -0.153 176.129 176.300 -0.030 0.000 1.101 39 R CA -0.470 55.599 56.100 -0.053 0.000 1.180 39 R CB 0.668 30.943 30.300 -0.041 0.000 1.128 39 R HN 0.499 nan 8.270 nan 0.000 0.568 40 T N 3.128 117.672 114.554 -0.017 0.000 2.822 40 T HA -0.057 4.293 4.350 0.000 0.000 0.288 40 T C 0.684 175.374 174.700 -0.017 0.000 0.991 40 T CA 0.525 62.620 62.100 -0.008 0.000 1.176 40 T CB -0.132 68.734 68.868 -0.003 0.000 0.951 40 T HN 0.656 nan 8.240 nan 0.000 0.526 41 N N 0.069 118.759 118.700 -0.017 0.000 2.955 41 N HA -0.145 4.595 4.740 0.000 0.000 0.230 41 N C 0.636 176.126 175.510 -0.034 0.000 0.891 41 N CA 1.615 54.651 53.050 -0.023 0.000 1.002 41 N CB -1.294 37.181 38.487 -0.020 0.000 1.063 41 N HN 0.767 nan 8.380 nan 0.000 0.601 42 G N -0.149 108.628 108.800 -0.038 0.000 2.557 42 G HA2 0.562 4.522 3.960 0.000 0.000 0.292 42 G HA3 0.562 4.522 3.960 0.000 0.000 0.292 42 G C 0.180 175.044 174.900 -0.061 0.000 1.237 42 G CA 0.462 45.535 45.100 -0.045 0.000 0.978 42 G HN 0.315 nan 8.290 nan 0.000 0.498 43 S N -0.240 115.422 115.700 -0.064 0.000 2.687 43 S HA 0.662 5.132 4.470 0.000 0.000 0.283 43 S C -2.711 171.837 174.600 -0.086 0.000 1.170 43 S CA -1.184 56.964 58.200 -0.086 0.000 1.008 43 S CB 1.649 64.803 63.200 -0.076 0.000 1.026 43 S HN 0.337 nan 8.310 nan 0.000 0.541 44 P HA 0.305 nan 4.420 nan 0.000 0.268 44 P C -0.739 176.571 177.300 0.017 0.000 1.208 44 P CA -0.208 62.839 63.100 -0.088 0.000 0.777 44 P CB 0.333 31.886 31.700 -0.245 0.000 0.875 45 R N 2.334 122.894 120.500 0.100 0.000 2.538 45 R HA 0.419 4.759 4.340 0.000 0.000 0.292 45 R C -1.189 175.190 176.300 0.133 0.000 1.008 45 R CA -1.037 55.121 56.100 0.097 0.000 0.896 45 R CB 0.733 31.029 30.300 -0.008 0.000 1.187 45 R HN 0.304 nan 8.270 nan 0.000 0.440 46 L N 5.538 126.820 121.223 0.099 0.000 2.513 46 L HA 0.104 4.444 4.340 0.000 0.000 0.272 46 L C -0.210 176.550 176.870 -0.183 0.000 1.187 46 L CA 0.777 55.508 54.840 -0.181 0.000 0.895 46 L CB 0.617 42.591 42.059 -0.141 0.000 1.147 46 L HN 0.869 nan 8.230 nan 0.000 0.483 47 L N 5.204 126.290 121.223 -0.228 0.000 2.433 47 L HA 0.315 4.655 4.340 0.000 0.000 0.200 47 L C -0.044 176.761 176.870 -0.109 0.000 1.059 47 L CA 0.019 54.734 54.840 -0.209 0.000 0.835 47 L CB 0.184 42.097 42.059 -0.244 0.000 1.076 47 L HN 0.436 nan 8.230 nan 0.000 0.481 48 I N 0.743 121.293 120.570 -0.034 0.000 2.686 48 I HA 0.267 4.437 4.170 0.000 0.000 0.295 48 I C -0.815 175.353 176.117 0.084 0.000 1.114 48 I CA -0.470 60.871 61.300 0.068 0.000 1.038 48 I CB 2.082 40.174 38.000 0.152 0.000 1.238 48 I HN 0.154 nan 8.210 nan 0.000 0.420 49 K N 3.996 124.472 120.400 0.127 0.000 2.318 49 K HA 0.567 4.887 4.320 0.000 0.000 0.249 49 K C -1.085 175.701 176.600 0.310 0.000 0.942 49 K CA -0.678 55.733 56.287 0.207 0.000 0.808 49 K CB 1.633 34.187 32.500 0.090 0.000 1.189 49 K HN 0.437 nan 8.250 nan 0.000 0.428 50 Y N 1.184 121.645 120.300 0.269 0.000 3.168 50 Y HA -0.354 4.196 4.550 0.000 0.000 0.207 50 Y C 1.085 177.033 175.900 0.080 0.000 1.280 50 Y CA 0.916 59.053 58.100 0.061 0.000 1.235 50 Y CB -2.187 36.336 38.460 0.105 0.000 1.370 50 Y HN 1.085 nan 8.280 nan 0.000 0.537 51 A N -1.464 121.453 122.820 0.162 0.000 3.292 51 A HA -0.427 3.893 4.320 0.000 0.000 0.241 51 A C 1.707 179.460 177.584 0.282 0.000 0.569 51 A CA 2.886 55.105 52.037 0.303 0.000 1.149 51 A CB -2.055 17.180 19.000 0.393 0.000 1.321 51 A HN 1.679 nan 8.150 nan 0.000 0.679 52 S N -1.303 114.531 115.700 0.223 0.000 2.820 52 S HA 0.350 4.820 4.470 0.000 0.000 0.265 52 S C -0.115 174.565 174.600 0.133 0.000 1.043 52 S CA 0.523 58.818 58.200 0.159 0.000 1.245 52 S CB 0.107 63.384 63.200 0.127 0.000 1.187 52 S HN 0.632 nan 8.310 nan 0.000 0.673 53 E N 3.437 123.733 120.200 0.160 0.000 2.257 53 E HA 0.345 4.695 4.350 0.000 0.000 0.278 53 E C -0.109 176.552 176.600 0.103 0.000 1.049 53 E CA -0.229 56.248 56.400 0.128 0.000 0.876 53 E CB 1.019 30.814 29.700 0.158 0.000 1.035 53 E HN 0.579 nan 8.360 nan 0.000 0.419 54 S N 3.473 119.219 115.700 0.076 0.000 2.585 54 S HA 0.280 4.750 4.470 0.000 0.000 0.273 54 S C 0.251 174.877 174.600 0.044 0.000 1.339 54 S CA -0.744 57.492 58.200 0.060 0.000 1.028 54 S CB 0.775 64.010 63.200 0.058 0.000 0.906 54 S HN 0.310 nan 8.310 nan 0.000 0.528 55 I N 2.395 122.978 120.570 0.023 0.000 2.412 55 I HA 0.292 4.462 4.170 0.000 0.000 0.296 55 I C 0.784 176.906 176.117 0.009 0.000 0.987 55 I CA -0.531 60.773 61.300 0.007 0.000 1.180 55 I CB 1.407 39.392 38.000 -0.024 0.000 1.340 55 I HN 0.957 nan 8.210 nan 0.000 0.455 56 S N 3.060 118.767 115.700 0.011 0.000 2.549 56 S HA 0.463 4.933 4.470 0.000 0.000 0.283 56 S C 1.036 175.640 174.600 0.007 0.000 1.320 56 S CA 0.288 58.496 58.200 0.013 0.000 1.058 56 S CB 1.099 64.307 63.200 0.014 0.000 0.882 56 S HN 1.308 nan 8.310 nan 0.000 0.498 57 G N 1.688 110.495 108.800 0.013 0.000 2.194 57 G HA2 -0.181 3.780 3.960 0.000 0.000 0.236 57 G HA3 -0.181 3.780 3.960 0.000 0.000 0.236 57 G C -0.072 174.834 174.900 0.010 0.000 0.987 57 G CA -0.010 45.096 45.100 0.010 0.000 0.635 57 G HN 0.690 nan 8.290 nan 0.000 0.520 58 I N 1.900 122.477 120.570 0.011 0.000 2.336 58 I HA 0.364 4.534 4.170 0.000 0.000 0.292 58 I C -1.788 174.391 176.117 0.103 0.000 0.991 58 I CA -2.863 58.444 61.300 0.011 0.000 1.227 58 I CB 0.743 38.706 38.000 -0.062 0.000 1.366 58 I HN -0.152 nan 8.210 nan 0.000 0.466 59 P HA -0.029 nan 4.420 nan 0.000 0.264 59 P C 0.938 178.371 177.300 0.222 0.000 1.179 59 P CA 0.229 63.460 63.100 0.218 0.000 0.763 59 P CB 0.454 32.331 31.700 0.294 0.000 0.806 60 S N 2.603 118.373 115.700 0.118 0.000 2.547 60 S HA -0.162 4.308 4.470 0.000 0.000 0.235 60 S C 1.691 176.326 174.600 0.059 0.000 0.980 60 S CA 0.494 58.744 58.200 0.084 0.000 0.941 60 S CB -0.539 62.688 63.200 0.045 0.000 0.763 60 S HN 0.465 nan 8.310 nan 0.000 0.532 61 R N -0.081 120.439 120.500 0.033 0.000 2.235 61 R HA 0.143 4.483 4.340 0.000 0.000 0.213 61 R C -0.626 175.544 176.300 -0.217 0.000 1.059 61 R CA 0.463 56.492 56.100 -0.118 0.000 0.997 61 R CB -0.112 30.065 30.300 -0.204 0.000 0.884 61 R HN 0.417 nan 8.270 nan 0.000 0.462 62 F N 0.640 120.583 119.950 -0.013 0.000 2.408 62 F HA 0.278 4.805 4.527 0.000 0.000 0.344 62 F C 0.285 176.060 175.800 -0.041 0.000 1.112 62 F CA -0.193 57.788 58.000 -0.031 0.000 1.096 62 F CB 1.772 40.765 39.000 -0.012 0.000 1.129 62 F HN -0.016 nan 8.300 nan 0.000 0.486 63 S N 1.692 117.449 115.700 0.094 0.000 2.607 63 S HA 0.952 5.422 4.470 0.000 0.000 0.273 63 S C -0.764 173.824 174.600 -0.021 0.000 1.148 63 S CA -0.720 57.504 58.200 0.040 0.000 0.833 63 S CB 1.849 65.056 63.200 0.010 0.000 1.130 63 S HN 0.934 nan 8.310 nan 0.000 0.470 64 G N 0.149 108.950 108.800 0.002 0.000 2.619 64 G HA2 0.769 4.729 3.960 0.000 0.000 0.296 64 G HA3 0.769 4.729 3.960 0.000 0.000 0.296 64 G C -0.852 174.090 174.900 0.069 0.000 1.334 64 G CA -0.375 44.722 45.100 -0.005 0.000 0.934 64 G HN 1.692 nan 8.290 nan 0.000 0.476 65 S N -1.203 114.561 115.700 0.106 0.000 2.625 65 S HA 0.962 5.432 4.470 0.000 0.000 0.271 65 S C -0.085 174.597 174.600 0.137 0.000 1.161 65 S CA 0.034 58.295 58.200 0.102 0.000 0.820 65 S CB 1.683 64.906 63.200 0.037 0.000 1.137 65 S HN 2.697 nan 8.310 nan 0.000 0.470 66 G N -0.073 108.753 108.800 0.042 0.000 2.440 66 G HA2 0.472 4.432 3.960 0.000 0.000 0.684 66 G HA3 0.472 4.432 3.960 0.000 0.000 0.684 66 G C -0.615 174.172 174.900 -0.188 0.000 1.309 66 G CA 0.148 45.160 45.100 -0.148 0.000 0.931 66 G HN 2.490 nan 8.290 nan 0.000 0.612 67 S N -1.198 114.184 115.700 -0.529 0.000 2.597 67 S HA 0.919 5.389 4.470 0.000 0.000 0.274 67 S C 0.964 175.343 174.600 -0.369 0.000 1.132 67 S CA 0.754 58.801 58.200 -0.255 0.000 0.835 67 S CB 1.207 64.381 63.200 -0.043 0.000 1.092 67 S HN 3.202 nan 8.310 nan 0.000 0.457 68 G N 1.689 110.466 108.800 -0.039 0.000 3.031 68 G HA2 -0.285 3.675 3.960 0.000 0.000 0.289 68 G HA3 -0.285 3.675 3.960 0.000 0.000 0.289 68 G C 0.881 175.849 174.900 0.114 0.000 1.393 68 G CA 1.360 46.467 45.100 0.011 0.000 1.010 68 G HN 2.329 nan 8.290 nan 0.000 0.579 69 T N -2.662 111.867 114.554 -0.041 0.000 2.975 69 T HA 0.399 4.749 4.350 0.000 0.000 0.261 69 T C 0.108 174.841 174.700 0.055 0.000 0.984 69 T CA 1.057 63.236 62.100 0.132 0.000 0.911 69 T CB 0.821 69.733 68.868 0.072 0.000 1.127 69 T HN 0.470 nan 8.240 nan 0.000 0.514 70 D N 0.855 121.028 120.400 -0.378 0.000 2.308 70 D HA 0.580 5.220 4.640 0.000 0.000 0.242 70 D C -1.470 174.410 176.300 -0.699 0.000 1.059 70 D CA -0.222 53.605 54.000 -0.289 0.000 0.830 70 D CB 1.661 42.371 40.800 -0.150 0.000 1.161 70 D HN 0.206 nan 8.370 nan 0.000 0.494 71 F N 0.086 120.123 119.950 0.146 0.000 2.588 71 F HA 0.403 4.930 4.527 0.000 0.000 0.310 71 F C 0.318 176.311 175.800 0.322 0.000 1.082 71 F CA -0.633 57.508 58.000 0.235 0.000 0.929 71 F CB 2.305 41.477 39.000 0.287 0.000 1.254 71 F HN -0.079 nan 8.300 nan 0.000 0.455 72 T N 2.884 117.679 114.554 0.402 0.000 2.912 72 T HA 0.601 4.952 4.350 0.000 0.000 0.299 72 T C -1.752 172.879 174.700 -0.116 0.000 1.052 72 T CA -0.502 61.702 62.100 0.172 0.000 0.996 72 T CB 2.000 70.902 68.868 0.056 0.000 1.070 72 T HN 0.475 nan 8.240 nan 0.000 0.465 73 L N 2.408 123.337 121.223 -0.490 0.000 2.313 73 L HA 0.796 5.136 4.340 0.000 0.000 0.283 73 L C -0.572 176.152 176.870 -0.242 0.000 1.013 73 L CA 0.104 54.497 54.840 -0.745 0.000 0.816 73 L CB 1.586 42.676 42.059 -1.615 0.000 1.236 73 L HN 0.628 nan 8.230 nan 0.000 0.419 74 S N 5.142 120.744 115.700 -0.163 0.000 2.566 74 S HA 0.747 5.217 4.470 0.000 0.000 0.298 74 S C -0.727 173.785 174.600 -0.146 0.000 1.083 74 S CA -0.480 57.645 58.200 -0.125 0.000 0.978 74 S CB 1.559 64.690 63.200 -0.116 0.000 1.073 74 S HN 0.518 nan 8.310 nan 0.000 0.491 75 I N 2.368 122.812 120.570 -0.210 0.000 2.468 75 I HA 0.295 4.465 4.170 0.000 0.000 0.285 75 I C -0.618 175.343 176.117 -0.259 0.000 1.039 75 I CA -0.454 60.632 61.300 -0.356 0.000 1.074 75 I CB 1.638 39.383 38.000 -0.425 0.000 1.228 75 I HN 0.547 nan 8.210 nan 0.000 0.436 76 N N 4.304 122.865 118.700 -0.231 0.000 2.401 76 N HA 0.117 4.857 4.740 0.000 0.000 0.255 76 N C -0.017 175.401 175.510 -0.154 0.000 1.110 76 N CA 0.033 52.988 53.050 -0.158 0.000 0.949 76 N CB 0.661 39.078 38.487 -0.117 0.000 1.110 76 N HN 0.642 nan 8.380 nan 0.000 0.490 77 S N 1.290 116.913 115.700 -0.129 0.000 3.783 77 S HA -0.146 4.324 4.470 0.000 0.000 0.497 77 S C -0.010 174.518 174.600 -0.120 0.000 0.804 77 S CA -0.531 57.605 58.200 -0.107 0.000 1.361 77 S CB -1.094 62.055 63.200 -0.084 0.000 0.873 77 S HN 0.332 nan 8.310 nan 0.000 0.671 78 V N 4.236 124.077 119.914 -0.122 0.000 2.999 78 V HA 0.370 4.490 4.120 0.000 0.000 0.307 78 V C 0.756 176.811 176.094 -0.064 0.000 1.084 78 V CA 1.142 63.378 62.300 -0.106 0.000 1.155 78 V CB 0.809 32.582 31.823 -0.083 0.000 0.975 78 V HN 0.857 nan 8.190 nan 0.000 0.490 79 E N 1.426 121.604 120.200 -0.037 0.000 2.429 79 E HA 0.458 4.808 4.350 0.000 0.000 0.276 79 E C 0.413 177.018 176.600 0.008 0.000 0.953 79 E CA -0.541 55.848 56.400 -0.019 0.000 0.787 79 E CB 1.524 31.213 29.700 -0.018 0.000 1.307 79 E HN 0.225 nan 8.360 nan 0.000 0.458 80 S N 0.507 116.204 115.700 -0.005 0.000 2.399 80 S HA -0.332 4.138 4.470 0.000 0.000 0.235 80 S C 1.545 176.160 174.600 0.026 0.000 1.063 80 S CA 2.302 60.500 58.200 -0.004 0.000 1.070 80 S CB -0.632 62.553 63.200 -0.026 0.000 0.904 80 S HN 0.753 nan 8.310 nan 0.000 0.456 81 E N 0.980 121.204 120.200 0.040 0.000 2.333 81 E HA -0.172 4.178 4.350 0.000 0.000 0.198 81 E C 0.719 177.395 176.600 0.127 0.000 1.007 81 E CA 1.327 57.767 56.400 0.066 0.000 0.845 81 E CB -0.214 29.528 29.700 0.070 0.000 0.766 81 E HN 0.409 nan 8.360 nan 0.000 0.507 82 D N 0.878 121.375 120.400 0.162 0.000 2.347 82 D HA 0.057 4.697 4.640 0.000 0.000 0.213 82 D C 0.510 176.996 176.300 0.311 0.000 0.985 82 D CA 0.237 54.415 54.000 0.296 0.000 0.879 82 D CB 0.035 40.987 40.800 0.252 0.000 0.919 82 D HN 0.304 nan 8.370 nan 0.000 0.526 83 I N 1.544 122.222 120.570 0.179 0.000 2.752 83 I HA 0.088 4.258 4.170 0.000 0.000 0.286 83 I C 0.656 176.849 176.117 0.128 0.000 1.180 83 I CA 0.289 61.682 61.300 0.155 0.000 1.404 83 I CB 0.055 38.090 38.000 0.059 0.000 1.389 83 I HN -0.042 nan 8.210 nan 0.000 0.549 84 A N 5.889 128.810 122.820 0.168 0.000 2.361 84 A HA 0.373 4.693 4.320 0.000 0.000 0.297 84 A C -1.372 176.213 177.584 0.002 0.000 1.036 84 A CA -0.834 51.208 52.037 0.007 0.000 0.589 84 A CB 0.684 19.578 19.000 -0.175 0.000 1.418 84 A HN 0.636 nan 8.150 nan 0.000 0.539 85 N N -0.604 118.015 118.700 -0.134 0.000 2.487 85 N HA 0.623 5.363 4.740 0.000 0.000 0.292 85 N C -1.859 173.430 175.510 -0.368 0.000 1.108 85 N CA -0.006 52.977 53.050 -0.112 0.000 0.956 85 N CB 0.949 39.425 38.487 -0.019 0.000 1.176 85 N HN 0.474 nan 8.380 nan 0.000 0.484 86 Y N 1.499 121.664 120.300 -0.226 0.000 2.361 86 Y HA 0.372 4.922 4.550 0.000 0.000 0.337 86 Y C -0.951 174.841 175.900 -0.181 0.000 0.965 86 Y CA -0.664 57.341 58.100 -0.158 0.000 1.091 86 Y CB 0.908 39.075 38.460 -0.489 0.000 1.182 86 Y HN 0.431 nan 8.280 nan 0.000 0.450 87 Y N 1.520 121.972 120.300 0.253 0.000 2.524 87 Y HA 0.643 5.193 4.550 0.000 0.000 0.344 87 Y C 0.162 176.121 175.900 0.097 0.000 1.012 87 Y CA -1.425 56.780 58.100 0.174 0.000 1.068 87 Y CB 1.506 40.033 38.460 0.111 0.000 1.249 87 Y HN 0.726 nan 8.280 nan 0.000 0.468 88 C N 1.069 120.343 119.300 -0.045 0.000 2.486 88 C HA 0.855 5.315 4.460 0.000 0.000 0.348 88 C C -0.815 174.082 174.990 -0.154 0.000 1.203 88 C CA -0.722 57.978 59.018 -0.531 0.000 1.911 88 C CB 1.610 28.673 27.740 -1.128 0.000 2.340 88 C HN 0.846 nan 8.230 nan 0.000 0.511 89 Q N 1.489 121.115 119.800 -0.292 0.000 2.295 89 Q HA 0.431 4.771 4.340 0.000 0.000 0.268 89 Q C -1.668 174.049 176.000 -0.472 0.000 1.010 89 Q CA 0.043 55.638 55.803 -0.347 0.000 0.856 89 Q CB 2.369 30.946 28.738 -0.268 0.000 1.349 89 Q HN 1.021 nan 8.270 nan 0.000 0.412 90 Q N 0.815 120.319 119.800 -0.494 0.000 2.257 90 Q HA 0.651 4.991 4.340 0.000 0.000 0.262 90 Q C -0.436 175.241 176.000 -0.538 0.000 0.997 90 Q CA -0.358 55.138 55.803 -0.511 0.000 0.873 90 Q CB 1.871 30.378 28.738 -0.386 0.000 1.312 90 Q HN 0.527 nan 8.270 nan 0.000 0.450 91 S N 0.213 115.591 115.700 -0.536 0.000 2.952 91 S HA 0.180 4.650 4.470 0.000 0.000 0.251 91 S C 0.297 174.799 174.600 -0.162 0.000 1.021 91 S CA -0.164 57.654 58.200 -0.637 0.000 1.067 91 S CB -0.285 62.399 63.200 -0.860 0.000 1.002 91 S HN 0.689 nan 8.310 nan 0.000 0.574 92 N N 2.104 120.741 118.700 -0.105 0.000 2.207 92 N HA 0.097 4.837 4.740 0.000 0.000 0.182 92 N C 0.362 175.926 175.510 0.091 0.000 1.020 92 N CA 0.867 53.921 53.050 0.007 0.000 0.858 92 N CB 0.208 38.686 38.487 -0.015 0.000 0.991 92 N HN 0.414 nan 8.380 nan 0.000 0.427 93 R N -1.221 119.340 120.500 0.102 0.000 2.686 93 R HA 0.195 4.535 4.340 0.000 0.000 0.283 93 R C -1.610 174.821 176.300 0.218 0.000 0.978 93 R CA -0.866 55.329 56.100 0.158 0.000 0.897 93 R CB 1.253 31.614 30.300 0.101 0.000 1.192 93 R HN 0.134 nan 8.270 nan 0.000 0.457 94 W N 5.671 127.021 121.300 0.083 0.000 2.238 94 W HA 0.247 4.907 4.660 0.000 0.000 0.321 94 W C -1.748 174.775 176.519 0.007 0.000 1.293 94 W CA -0.832 56.529 57.345 0.027 0.000 1.204 94 W CB 0.691 30.128 29.460 -0.039 0.000 1.167 94 W HN 0.378 nan 8.180 nan 0.000 0.553 95 P HA 0.270 nan 4.420 nan 0.000 0.282 95 P C -0.806 176.185 177.300 -0.514 0.000 1.259 95 P CA -0.381 61.842 63.100 -1.462 0.000 0.826 95 P CB 0.927 31.610 31.700 -1.694 0.000 1.064 96 F N 0.515 120.099 119.950 -0.611 0.000 2.545 96 F HA 0.171 4.698 4.527 0.000 0.000 0.348 96 F C 1.382 176.899 175.800 -0.472 0.000 1.163 96 F CA 0.174 57.911 58.000 -0.438 0.000 1.331 96 F CB 0.698 39.458 39.000 -0.400 0.000 1.138 96 F HN 0.330 nan 8.300 nan 0.000 0.602 97 T N -0.591 113.786 114.554 -0.295 0.000 2.896 97 T HA 0.619 4.969 4.350 0.000 0.000 0.297 97 T C -1.067 173.355 174.700 -0.463 0.000 1.108 97 T CA -0.886 61.029 62.100 -0.309 0.000 1.004 97 T CB 1.919 70.687 68.868 -0.167 0.000 1.159 97 T HN 0.240 nan 8.240 nan 0.000 0.499 98 F N 0.106 120.005 119.950 -0.084 0.000 2.523 98 F HA 0.743 5.270 4.527 0.000 0.000 0.329 98 F C 1.138 176.925 175.800 -0.022 0.000 1.061 98 F CA -0.500 57.461 58.000 -0.065 0.000 0.967 98 F CB 1.760 40.715 39.000 -0.075 0.000 1.218 98 F HN 1.019 nan 8.300 nan 0.000 0.480 99 G N -0.312 108.629 108.800 0.234 0.000 2.528 99 G HA2 0.371 4.331 3.960 0.000 0.000 0.289 99 G HA3 0.371 4.331 3.960 0.000 0.000 0.289 99 G C 0.498 175.532 174.900 0.223 0.000 1.192 99 G CA -0.217 44.965 45.100 0.137 0.000 0.921 99 G HN 0.711 nan 8.290 nan 0.000 0.512 100 S N -0.977 114.801 115.700 0.130 0.000 2.481 100 S HA 0.355 4.825 4.470 0.000 0.000 0.231 100 S C 1.312 175.930 174.600 0.030 0.000 0.996 100 S CA 0.575 58.849 58.200 0.123 0.000 0.942 100 S CB -0.569 62.676 63.200 0.076 0.000 0.768 100 S HN 2.344 nan 8.310 nan 0.000 0.520 101 G N -0.394 108.330 108.800 -0.125 0.000 2.692 101 G HA2 0.069 4.029 3.960 0.000 0.000 0.686 101 G HA3 0.069 4.029 3.960 0.000 0.000 0.686 101 G C -0.692 174.100 174.900 -0.179 0.000 1.243 101 G CA -0.546 44.243 45.100 -0.519 0.000 0.782 101 G HN 0.472 nan 8.290 nan 0.000 0.625 102 T N 1.442 115.939 114.554 -0.094 0.000 2.879 102 T HA 0.802 5.152 4.350 0.000 0.000 0.290 102 T C 0.423 175.255 174.700 0.220 0.000 0.993 102 T CA 0.239 62.427 62.100 0.147 0.000 0.975 102 T CB 1.571 70.669 68.868 0.384 0.000 0.981 102 T HN 1.373 nan 8.240 nan 0.000 0.439 103 K N 2.192 122.714 120.400 0.204 0.000 2.172 103 K HA 0.727 5.047 4.320 0.000 0.000 0.276 103 K C -0.544 176.252 176.600 0.326 0.000 1.013 103 K CA -0.696 55.730 56.287 0.232 0.000 0.913 103 K CB 0.693 33.280 32.500 0.146 0.000 1.055 103 K HN 0.553 nan 8.250 nan 0.000 0.461 104 L N 1.297 122.760 121.223 0.400 0.000 2.289 104 L HA 0.521 4.861 4.340 0.000 0.000 0.285 104 L C -0.026 176.976 176.870 0.221 0.000 1.049 104 L CA -0.226 54.826 54.840 0.354 0.000 0.804 104 L CB 1.604 43.959 42.059 0.493 0.000 1.195 104 L HN 0.874 nan 8.230 nan 0.000 0.428 105 E N 5.086 125.379 120.200 0.155 0.000 2.246 105 E HA 0.443 4.793 4.350 0.000 0.000 0.266 105 E C -1.510 175.158 176.600 0.114 0.000 0.880 105 E CA -0.606 55.882 56.400 0.146 0.000 0.762 105 E CB 1.392 31.189 29.700 0.161 0.000 1.180 105 E HN 0.663 nan 8.360 nan 0.000 0.416 106 I N 3.115 123.748 120.570 0.105 0.000 2.336 106 I HA 0.318 4.488 4.170 0.000 0.000 0.292 106 I C 0.299 176.455 176.117 0.065 0.000 0.991 106 I CA -0.609 60.722 61.300 0.052 0.000 1.227 106 I CB 1.383 39.383 38.000 -0.001 0.000 1.366 106 I HN 0.472 nan 8.210 nan 0.000 0.466 107 K N 7.279 127.710 120.400 0.051 0.000 2.267 107 K HA 0.502 4.822 4.320 0.000 0.000 0.282 107 K C -0.102 176.414 176.600 -0.141 0.000 1.078 107 K CA -0.636 55.698 56.287 0.078 0.000 0.903 107 K CB 0.376 32.955 32.500 0.132 0.000 1.111 107 K HN 0.824 nan 8.250 nan 0.000 0.475 108 R N 0.750 120.928 120.500 -0.538 0.000 2.944 108 R HA 0.843 5.183 4.340 0.000 0.000 0.233 108 R C 0.216 176.296 176.300 -0.367 0.000 1.346 108 R CA -0.380 55.443 56.100 -0.462 0.000 1.082 108 R CB 1.057 31.053 30.300 -0.506 0.000 1.434 108 R HN 0.488 nan 8.270 nan 0.000 0.510 109 A N 0.954 123.669 122.820 -0.175 0.000 2.483 109 A HA 0.123 4.443 4.320 0.000 0.000 0.238 109 A C -0.707 176.931 177.584 0.091 0.000 1.070 109 A CA -0.214 51.813 52.037 -0.015 0.000 0.770 109 A CB -0.232 18.768 19.000 -0.001 0.000 1.008 109 A HN 0.689 nan 8.150 nan 0.000 0.497 110 D N 0.553 121.087 120.400 0.222 0.000 2.424 110 D HA 0.463 5.103 4.640 0.000 0.000 0.244 110 D C 0.128 176.586 176.300 0.263 0.000 1.134 110 D CA 1.423 55.633 54.000 0.349 0.000 0.881 110 D CB 0.928 41.889 40.800 0.268 0.000 1.191 110 D HN 0.758 nan 8.370 nan 0.000 0.445 111 A N 1.355 124.369 122.820 0.323 0.000 2.393 111 A HA 0.738 5.058 4.320 0.000 0.000 0.306 111 A C -0.463 177.216 177.584 0.157 0.000 1.050 111 A CA -0.743 51.419 52.037 0.208 0.000 0.724 111 A CB 1.477 20.582 19.000 0.175 0.000 1.248 111 A HN 0.566 nan 8.150 nan 0.000 0.424 112 A N 3.331 126.200 122.820 0.082 0.000 2.322 112 A HA 0.764 5.084 4.320 0.000 0.000 0.269 112 A C -2.291 175.283 177.584 -0.016 0.000 1.094 112 A CA -1.424 50.596 52.037 -0.027 0.000 0.807 112 A CB -0.182 18.836 19.000 0.030 0.000 1.047 112 A HN 0.620 nan 8.150 nan 0.000 0.487 113 P HA 0.219 nan 4.420 nan 0.000 0.277 113 P C -0.585 176.755 177.300 0.067 0.000 1.240 113 P CA -0.001 63.142 63.100 0.070 0.000 0.798 113 P CB 0.828 32.497 31.700 -0.051 0.000 0.979 114 T N 1.922 116.546 114.554 0.116 0.000 2.781 114 T HA 0.284 4.634 4.350 0.000 0.000 0.305 114 T C 0.151 174.919 174.700 0.114 0.000 1.001 114 T CA -0.298 61.858 62.100 0.092 0.000 0.950 114 T CB 0.092 69.017 68.868 0.095 0.000 0.955 114 T HN 0.081 nan 8.240 nan 0.000 0.471 115 V N 3.603 123.559 119.914 0.069 0.000 2.509 115 V HA 0.564 4.684 4.120 0.000 0.000 0.284 115 V C 0.262 176.383 176.094 0.045 0.000 1.047 115 V CA -0.527 61.811 62.300 0.064 0.000 0.952 115 V CB 1.598 33.417 31.823 -0.006 0.000 0.988 115 V HN 0.875 nan 8.190 nan 0.000 0.469 116 S N 4.683 120.427 115.700 0.074 0.000 2.571 116 S HA 0.641 5.111 4.470 0.000 0.000 0.284 116 S C -0.683 173.797 174.600 -0.200 0.000 1.128 116 S CA -0.384 57.773 58.200 -0.072 0.000 0.970 116 S CB 1.762 65.025 63.200 0.105 0.000 1.039 116 S HN 0.685 nan 8.310 nan 0.000 0.485 117 I N 2.905 123.233 120.570 -0.404 0.000 2.493 117 I HA 0.665 4.835 4.170 0.000 0.000 0.298 117 I C -1.852 173.893 176.117 -0.620 0.000 0.998 117 I CA -1.068 60.073 61.300 -0.265 0.000 1.137 117 I CB 0.926 38.911 38.000 -0.025 0.000 1.310 117 I HN 0.544 nan 8.210 nan 0.000 0.445 118 F N 6.767 126.632 119.950 -0.142 0.000 2.518 118 F HA 0.541 5.068 4.527 0.000 0.000 0.323 118 F C -2.340 173.226 175.800 -0.390 0.000 1.129 118 F CA -2.306 55.534 58.000 -0.266 0.000 0.920 118 F CB 1.376 40.217 39.000 -0.266 0.000 1.160 118 F HN 0.247 nan 8.300 nan 0.000 0.440 119 P HA 0.179 nan 4.420 nan 0.000 0.274 119 P C -2.462 174.639 177.300 -0.332 0.000 1.231 119 P CA -1.117 61.508 63.100 -0.790 0.000 0.790 119 P CB 0.044 31.152 31.700 -0.986 0.000 0.951 120 P HA -0.006 nan 4.420 nan 0.000 0.269 120 P C -0.262 176.929 177.300 -0.182 0.000 1.209 120 P CA 0.137 63.063 63.100 -0.289 0.000 0.776 120 P CB 0.295 31.706 31.700 -0.482 0.000 0.876 121 S N 0.703 116.322 115.700 -0.136 0.000 2.585 121 S HA 0.065 4.535 4.470 0.000 0.000 0.273 121 S C 1.528 176.090 174.600 -0.065 0.000 1.339 121 S CA 0.057 58.206 58.200 -0.085 0.000 1.028 121 S CB 0.161 63.317 63.200 -0.074 0.000 0.906 121 S HN 0.531 nan 8.310 nan 0.000 0.528 122 S N 1.488 117.167 115.700 -0.035 0.000 2.419 122 S HA -0.153 4.317 4.470 0.000 0.000 0.233 122 S C 1.248 175.837 174.600 -0.019 0.000 1.016 122 S CA 1.074 59.265 58.200 -0.014 0.000 0.974 122 S CB -0.695 62.504 63.200 -0.001 0.000 0.786 122 S HN 0.827 nan 8.310 nan 0.000 0.492 123 E N 1.481 121.664 120.200 -0.027 0.000 2.107 123 E HA -0.100 4.250 4.350 0.000 0.000 0.191 123 E C 2.212 178.791 176.600 -0.034 0.000 0.982 123 E CA 1.123 57.508 56.400 -0.026 0.000 0.809 123 E CB -0.287 29.396 29.700 -0.028 0.000 0.756 123 E HN 0.770 nan 8.360 nan 0.000 0.459 124 Q N 0.493 120.262 119.800 -0.051 0.000 2.083 124 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 124 Q C 2.052 178.018 176.000 -0.055 0.000 0.969 124 Q CA 0.889 56.654 55.803 -0.063 0.000 0.838 124 Q CB -0.000 28.681 28.738 -0.095 0.000 0.900 124 Q HN 0.297 nan 8.270 nan 0.000 0.436 125 L N 0.156 121.348 121.223 -0.050 0.000 2.042 125 L HA -0.198 4.142 4.340 0.000 0.000 0.210 125 L C 2.484 179.352 176.870 -0.002 0.000 1.076 125 L CA 1.633 56.461 54.840 -0.020 0.000 0.749 125 L CB -0.739 41.328 42.059 0.013 0.000 0.893 125 L HN 0.272 nan 8.230 nan 0.000 0.432 126 T N -0.640 113.911 114.554 -0.004 0.000 2.778 126 T HA -0.197 4.153 4.350 0.000 0.000 0.269 126 T C 1.981 176.679 174.700 -0.004 0.000 1.050 126 T CA 1.737 63.837 62.100 -0.000 0.000 1.137 126 T CB -0.270 68.596 68.868 -0.003 0.000 0.860 126 T HN 0.570 nan 8.240 nan 0.000 0.468 127 S N 0.208 115.901 115.700 -0.012 0.000 2.522 127 S HA 0.309 4.779 4.470 0.000 0.000 0.227 127 S C 1.688 176.283 174.600 -0.009 0.000 0.986 127 S CA 0.626 58.818 58.200 -0.013 0.000 0.929 127 S CB -0.168 63.019 63.200 -0.021 0.000 0.769 127 S HN 0.779 nan 8.310 nan 0.000 0.529 128 G N -0.354 108.443 108.800 -0.006 0.000 2.140 128 G HA2 0.122 4.082 3.960 0.000 0.000 0.211 128 G HA3 0.122 4.082 3.960 0.000 0.000 0.211 128 G C 0.170 175.067 174.900 -0.005 0.000 1.013 128 G CA -0.309 44.792 45.100 0.003 0.000 0.705 128 G HN 1.204 nan 8.290 nan 0.000 0.508 129 G N -1.347 107.437 108.800 -0.026 0.000 2.642 129 G HA2 1.010 4.970 3.960 0.000 0.000 0.293 129 G HA3 1.010 4.970 3.960 0.000 0.000 0.293 129 G C -0.671 174.168 174.900 -0.102 0.000 1.341 129 G CA 0.035 45.106 45.100 -0.048 0.000 0.916 129 G HN 1.729 nan 8.290 nan 0.000 0.474 130 A N 0.120 122.850 122.820 -0.150 0.000 2.408 130 A HA 0.803 5.123 4.320 0.000 0.000 0.295 130 A C -0.569 176.839 177.584 -0.294 0.000 1.040 130 A CA -0.514 51.333 52.037 -0.316 0.000 0.707 130 A CB 1.700 20.386 19.000 -0.525 0.000 1.235 130 A HN 0.953 nan 8.150 nan 0.000 0.418 131 S N 0.979 116.498 115.700 -0.303 0.000 2.605 131 S HA 0.536 5.006 4.470 0.000 0.000 0.308 131 S C -0.592 173.862 174.600 -0.244 0.000 1.113 131 S CA -0.455 57.599 58.200 -0.243 0.000 1.049 131 S CB 1.491 64.587 63.200 -0.173 0.000 1.001 131 S HN 0.698 nan 8.310 nan 0.000 0.480 132 V N 4.052 123.828 119.914 -0.229 0.000 2.370 132 V HA 0.466 4.587 4.120 0.000 0.000 0.279 132 V C -0.108 175.995 176.094 0.015 0.000 1.029 132 V CA -0.579 61.676 62.300 -0.074 0.000 0.870 132 V CB 1.283 33.122 31.823 0.027 0.000 0.984 132 V HN 0.641 nan 8.190 nan 0.000 0.451 133 V N 4.299 124.268 119.914 0.091 0.000 2.513 133 V HA 0.497 4.617 4.120 0.000 0.000 0.299 133 V C -0.168 176.025 176.094 0.164 0.000 1.035 133 V CA -0.433 61.903 62.300 0.061 0.000 0.889 133 V CB 1.852 33.547 31.823 -0.213 0.000 0.988 133 V HN 1.019 nan 8.190 nan 0.000 0.440 134 C N 6.006 125.406 119.300 0.167 0.000 2.547 134 C HA 0.781 5.241 4.460 0.000 0.000 0.313 134 C C -1.184 173.865 174.990 0.097 0.000 1.191 134 C CA -0.616 58.457 59.018 0.091 0.000 1.474 134 C CB 0.604 28.362 27.740 0.031 0.000 2.081 134 C HN 0.661 nan 8.230 nan 0.000 0.476 135 F N 6.097 126.179 119.950 0.220 0.000 2.458 135 F HA 0.629 5.156 4.527 0.000 0.000 0.336 135 F C -0.113 175.766 175.800 0.132 0.000 1.114 135 F CA -1.317 56.786 58.000 0.171 0.000 0.987 135 F CB 1.545 40.671 39.000 0.211 0.000 1.130 135 F HN 0.222 nan 8.300 nan 0.000 0.458 136 L N 4.256 125.691 121.223 0.354 0.000 2.337 136 L HA 0.384 4.724 4.340 0.000 0.000 0.269 136 L C -0.493 176.633 176.870 0.427 0.000 1.018 136 L CA -0.276 54.740 54.840 0.293 0.000 0.876 136 L CB 0.571 42.741 42.059 0.185 0.000 1.236 136 L HN 0.629 nan 8.230 nan 0.000 0.436 137 N N 3.599 122.489 118.700 0.317 0.000 2.417 137 N HA 0.342 5.082 4.740 0.000 0.000 0.300 137 N C -0.169 175.443 175.510 0.169 0.000 1.102 137 N CA -0.773 52.394 53.050 0.196 0.000 0.886 137 N CB 1.177 39.718 38.487 0.091 0.000 1.203 137 N HN 0.408 nan 8.380 nan 0.000 0.496 138 N N 1.218 119.919 118.700 0.001 0.000 2.696 138 N HA -0.187 4.553 4.740 0.000 0.000 0.256 138 N C -1.265 174.280 175.510 0.059 0.000 1.031 138 N CA 0.892 53.923 53.050 -0.031 0.000 0.730 138 N CB -1.128 37.364 38.487 0.008 0.000 0.894 138 N HN 0.385 nan 8.380 nan 0.000 0.544 139 F N -0.975 119.039 119.950 0.107 0.000 2.557 139 F HA 0.831 5.358 4.527 0.000 0.000 0.336 139 F C -0.337 175.639 175.800 0.293 0.000 1.058 139 F CA -1.346 56.687 58.000 0.055 0.000 0.988 139 F CB 1.079 39.961 39.000 -0.197 0.000 1.275 139 F HN 0.033 nan 8.300 nan 0.000 0.488 140 Y N 1.482 122.051 120.300 0.448 0.000 2.409 140 Y HA 0.406 4.956 4.550 0.000 0.000 0.321 140 Y C -2.958 173.227 175.900 0.475 0.000 1.209 140 Y CA -2.151 56.211 58.100 0.436 0.000 1.086 140 Y CB 2.006 40.626 38.460 0.266 0.000 1.320 140 Y HN 0.541 nan 8.280 nan 0.000 0.440 141 P HA 0.050 nan 4.420 nan 0.000 0.274 141 P C -0.369 176.880 177.300 -0.086 0.000 1.264 141 P CA 0.061 62.773 63.100 -0.648 0.000 0.795 141 P CB 0.856 32.249 31.700 -0.511 0.000 1.064 142 K N -0.997 119.144 120.400 -0.431 0.000 2.486 142 K HA 0.045 4.365 4.320 0.000 0.000 0.194 142 K C -0.008 176.617 176.600 0.042 0.000 1.033 142 K CA 0.498 56.594 56.287 -0.319 0.000 1.004 142 K CB -0.288 31.497 32.500 -1.192 0.000 0.798 142 K HN 0.246 nan 8.250 nan 0.000 0.495 143 D N 1.771 122.130 120.400 -0.068 0.000 2.348 143 D HA 0.260 4.900 4.640 0.000 0.000 0.253 143 D C -0.385 175.892 176.300 -0.038 0.000 1.161 143 D CA 0.288 54.240 54.000 -0.079 0.000 0.876 143 D CB 1.285 41.996 40.800 -0.149 0.000 1.160 143 D HN 0.227 nan 8.370 nan 0.000 0.459 144 I N 1.486 122.049 120.570 -0.011 0.000 2.897 144 I HA 0.175 4.345 4.170 0.000 0.000 0.299 144 I C -1.826 174.311 176.117 0.033 0.000 1.527 144 I CA -0.712 60.562 61.300 -0.042 0.000 0.979 144 I CB 2.187 40.026 38.000 -0.268 0.000 1.360 144 I HN 0.167 nan 8.210 nan 0.000 0.495 145 N N 4.254 122.958 118.700 0.007 0.000 2.238 145 N HA 0.580 5.320 4.740 0.000 0.000 0.302 145 N C -1.693 173.827 175.510 0.016 0.000 1.072 145 N CA -0.380 52.698 53.050 0.046 0.000 0.792 145 N CB 3.086 41.587 38.487 0.023 0.000 1.425 145 N HN 0.300 nan 8.380 nan 0.000 0.478 146 V N 1.063 121.005 119.914 0.047 0.000 2.680 146 V HA 0.547 4.667 4.120 0.000 0.000 0.309 146 V C -0.910 175.180 176.094 -0.006 0.000 1.052 146 V CA -0.560 61.727 62.300 -0.022 0.000 0.908 146 V CB 2.056 33.873 31.823 -0.011 0.000 1.001 146 V HN 0.643 nan 8.190 nan 0.000 0.431 147 K N 5.055 125.390 120.400 -0.108 0.000 2.468 147 K HA 0.460 4.780 4.320 0.000 0.000 0.252 147 K C -2.024 174.486 176.600 -0.150 0.000 0.932 147 K CA -0.616 55.651 56.287 -0.033 0.000 0.794 147 K CB 1.744 34.237 32.500 -0.013 0.000 1.241 147 K HN 0.681 nan 8.250 nan 0.000 0.428 148 W N 2.652 123.961 121.300 0.016 0.000 2.570 148 W HA 0.465 5.125 4.660 0.000 0.000 0.337 148 W C -0.365 176.145 176.519 -0.015 0.000 1.067 148 W CA -0.494 56.860 57.345 0.016 0.000 1.229 148 W CB 1.576 31.056 29.460 0.033 0.000 1.355 148 W HN 0.285 nan 8.180 nan 0.000 0.555 149 K N 3.450 123.970 120.400 0.200 0.000 2.601 149 K HA 0.443 4.763 4.320 0.000 0.000 0.249 149 K C -1.159 175.426 176.600 -0.026 0.000 0.966 149 K CA -0.633 55.686 56.287 0.053 0.000 0.827 149 K CB 1.699 34.194 32.500 -0.009 0.000 1.178 149 K HN 0.347 nan 8.250 nan 0.000 0.437 150 I N 3.241 123.723 120.570 -0.146 0.000 2.312 150 I HA 0.106 4.276 4.170 0.000 0.000 0.290 150 I C -0.309 175.602 176.117 -0.343 0.000 1.008 150 I CA -0.282 60.769 61.300 -0.414 0.000 1.226 150 I CB 1.095 38.725 38.000 -0.617 0.000 1.371 150 I HN 0.685 nan 8.210 nan 0.000 0.468 151 D N 5.736 125.943 120.400 -0.321 0.000 2.699 151 D HA -0.184 4.456 4.640 0.000 0.000 0.239 151 D C 1.140 177.370 176.300 -0.117 0.000 1.136 151 D CA 1.458 55.348 54.000 -0.184 0.000 0.668 151 D CB -0.791 39.938 40.800 -0.118 0.000 1.060 151 D HN 1.137 nan 8.370 nan 0.000 0.429 152 G N -1.256 107.480 108.800 -0.107 0.000 2.234 152 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 152 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 152 G C 0.393 175.260 174.900 -0.056 0.000 0.987 152 G CA 0.606 45.665 45.100 -0.069 0.000 0.625 152 G HN 0.600 nan 8.290 nan 0.000 0.532 153 S N 0.701 116.360 115.700 -0.070 0.000 2.437 153 S HA 0.502 4.972 4.470 0.000 0.000 0.305 153 S C 0.082 174.661 174.600 -0.035 0.000 1.109 153 S CA -0.489 57.681 58.200 -0.049 0.000 1.099 153 S CB 1.999 65.169 63.200 -0.050 0.000 1.004 153 S HN 0.505 nan 8.310 nan 0.000 0.475 154 E N 1.735 121.931 120.200 -0.006 0.000 2.568 154 E HA -0.027 4.323 4.350 0.000 0.000 0.262 154 E C -0.029 176.590 176.600 0.032 0.000 0.961 154 E CA 0.248 56.664 56.400 0.028 0.000 0.945 154 E CB 0.440 30.157 29.700 0.029 0.000 0.924 154 E HN 0.306 nan 8.360 nan 0.000 0.467 155 R N 2.454 123.003 120.500 0.083 0.000 2.686 155 R HA 0.208 4.548 4.340 0.000 0.000 0.286 155 R C -0.254 176.100 176.300 0.091 0.000 0.969 155 R CA -0.105 56.031 56.100 0.061 0.000 0.898 155 R CB 1.257 31.585 30.300 0.046 0.000 1.183 155 R HN 0.668 nan 8.270 nan 0.000 0.456 156 Q N 0.898 120.724 119.800 0.044 0.000 2.279 156 Q HA 0.278 4.618 4.340 0.000 0.000 0.261 156 Q C -0.439 175.566 176.000 0.009 0.000 0.796 156 Q CA -0.264 55.568 55.803 0.048 0.000 0.971 156 Q CB 0.688 29.459 28.738 0.054 0.000 1.179 156 Q HN 0.491 nan 8.270 nan 0.000 0.505 157 N N 0.498 119.194 118.700 -0.006 0.000 2.518 157 N HA 0.281 5.021 4.740 0.000 0.000 0.266 157 N C 0.522 175.999 175.510 -0.055 0.000 1.196 157 N CA 1.459 54.498 53.050 -0.017 0.000 0.947 157 N CB 0.912 39.395 38.487 -0.007 0.000 1.098 157 N HN 0.354 nan 8.380 nan 0.000 0.450 158 G N -0.243 108.525 108.800 -0.054 0.000 2.153 158 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 158 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 158 G C -0.468 174.343 174.900 -0.148 0.000 0.994 158 G CA 0.230 45.278 45.100 -0.087 0.000 0.698 158 G HN 0.442 nan 8.290 nan 0.000 0.521 159 V N 1.012 120.852 119.914 -0.124 0.000 2.417 159 V HA 0.719 4.839 4.120 0.000 0.000 0.291 159 V C 0.414 176.479 176.094 -0.049 0.000 1.024 159 V CA -0.644 61.565 62.300 -0.152 0.000 0.861 159 V CB 1.743 33.489 31.823 -0.128 0.000 0.985 159 V HN 0.302 nan 8.190 nan 0.000 0.436 160 L N 5.194 126.385 121.223 -0.053 0.000 2.385 160 L HA 0.638 4.978 4.340 0.000 0.000 0.273 160 L C -0.486 176.355 176.870 -0.049 0.000 0.990 160 L CA -0.551 54.277 54.840 -0.021 0.000 0.821 160 L CB 2.196 44.239 42.059 -0.026 0.000 1.279 160 L HN 0.556 nan 8.230 nan 0.000 0.412 161 N N 1.056 119.690 118.700 -0.109 0.000 2.404 161 N HA 0.559 5.299 4.740 0.000 0.000 0.297 161 N C -1.137 174.005 175.510 -0.614 0.000 1.163 161 N CA -0.474 52.337 53.050 -0.399 0.000 0.864 161 N CB 2.299 40.434 38.487 -0.587 0.000 1.247 161 N HN 0.425 nan 8.380 nan 0.000 0.510 162 S N 0.279 115.518 115.700 -0.769 0.000 2.548 162 S HA 0.597 5.067 4.470 0.000 0.000 0.276 162 S C -1.819 172.490 174.600 -0.485 0.000 1.129 162 S CA -0.735 57.199 58.200 -0.444 0.000 0.931 162 S CB 0.665 63.795 63.200 -0.116 0.000 1.068 162 S HN 0.398 nan 8.310 nan 0.000 0.480 163 W N 3.190 124.571 121.300 0.135 0.000 2.632 163 W HA 0.379 5.039 4.660 0.000 0.000 0.328 163 W C 0.447 177.042 176.519 0.126 0.000 1.044 163 W CA -0.809 56.632 57.345 0.160 0.000 1.225 163 W CB 1.630 31.193 29.460 0.172 0.000 1.396 163 W HN 0.752 nan 8.180 nan 0.000 0.499 164 T N -1.327 113.408 114.554 0.302 0.000 2.881 164 T HA 0.253 4.603 4.350 0.000 0.000 0.278 164 T C 0.088 174.913 174.700 0.208 0.000 0.982 164 T CA -0.580 61.625 62.100 0.175 0.000 0.989 164 T CB 1.782 70.683 68.868 0.056 0.000 1.058 164 T HN 0.176 nan 8.240 nan 0.000 0.529 165 D N 0.280 120.744 120.400 0.107 0.000 2.414 165 D HA 0.132 4.772 4.640 0.000 0.000 0.251 165 D C 0.347 176.568 176.300 -0.133 0.000 1.252 165 D CA -0.311 53.740 54.000 0.085 0.000 0.999 165 D CB 0.494 41.324 40.800 0.049 0.000 1.093 165 D HN 0.707 nan 8.370 nan 0.000 0.515 166 Q N 0.649 120.263 119.800 -0.310 0.000 2.330 166 Q HA -0.034 4.306 4.340 0.000 0.000 0.279 166 Q C -0.770 175.020 176.000 -0.350 0.000 1.024 166 Q CA 0.015 55.372 55.803 -0.744 0.000 0.900 166 Q CB 0.511 28.932 28.738 -0.528 0.000 1.221 166 Q HN 0.248 nan 8.270 nan 0.000 0.396 167 D N 1.123 121.313 120.400 -0.351 0.000 2.383 167 D HA -0.008 4.632 4.640 0.000 0.000 0.252 167 D C 0.602 176.827 176.300 -0.125 0.000 1.166 167 D CA 0.257 54.144 54.000 -0.190 0.000 0.879 167 D CB 0.840 41.535 40.800 -0.174 0.000 1.164 167 D HN 0.563 nan 8.370 nan 0.000 0.462 168 S N 3.304 118.958 115.700 -0.076 0.000 2.607 168 S HA -0.019 4.451 4.470 0.000 0.000 0.224 168 S C 1.196 175.776 174.600 -0.033 0.000 0.969 168 S CA 0.127 58.304 58.200 -0.037 0.000 0.927 168 S CB 0.046 63.238 63.200 -0.014 0.000 0.772 168 S HN 0.360 nan 8.310 nan 0.000 0.533 169 K N 1.740 122.110 120.400 -0.050 0.000 2.244 169 K HA 0.115 4.435 4.320 0.000 0.000 0.200 169 K C 0.413 176.985 176.600 -0.046 0.000 1.052 169 K CA 1.215 57.478 56.287 -0.041 0.000 0.980 169 K CB -0.141 32.333 32.500 -0.043 0.000 0.838 169 K HN 0.692 nan 8.250 nan 0.000 0.481 170 D N -1.710 118.651 120.400 -0.065 0.000 2.602 170 D HA 0.106 4.746 4.640 0.000 0.000 0.265 170 D C -0.379 175.865 176.300 -0.094 0.000 1.454 170 D CA -0.167 53.792 54.000 -0.068 0.000 0.795 170 D CB 0.259 41.026 40.800 -0.055 0.000 1.140 170 D HN -0.139 nan 8.370 nan 0.000 0.486 171 S N -0.848 114.786 115.700 -0.110 0.000 3.380 171 S HA -0.204 4.266 4.470 0.000 0.000 0.300 171 S C 0.756 175.277 174.600 -0.132 0.000 1.255 171 S CA 1.383 59.503 58.200 -0.134 0.000 0.963 171 S CB -2.454 60.663 63.200 -0.138 0.000 1.106 171 S HN 0.895 nan 8.310 nan 0.000 0.629 172 T N -1.563 112.909 114.554 -0.136 0.000 2.880 172 T HA 0.761 5.111 4.350 0.000 0.000 0.279 172 T C -0.232 174.282 174.700 -0.311 0.000 0.990 172 T CA -0.580 61.492 62.100 -0.047 0.000 0.938 172 T CB 0.926 69.769 68.868 -0.043 0.000 1.206 172 T HN 0.154 nan 8.240 nan 0.000 0.573 173 Y N -1.122 118.979 120.300 -0.333 0.000 2.630 173 Y HA 0.718 5.268 4.550 0.000 0.000 0.337 173 Y C 0.349 175.745 175.900 -0.841 0.000 1.051 173 Y CA -0.882 56.924 58.100 -0.490 0.000 1.121 173 Y CB 2.588 40.772 38.460 -0.460 0.000 1.299 173 Y HN 0.848 nan 8.280 nan 0.000 0.498 174 S N 1.751 117.286 115.700 -0.276 0.000 2.570 174 S HA 0.710 5.180 4.470 0.000 0.000 0.270 174 S C -1.544 173.191 174.600 0.224 0.000 1.149 174 S CA -0.899 57.261 58.200 -0.067 0.000 0.837 174 S CB 2.211 65.376 63.200 -0.060 0.000 1.124 174 S HN 0.624 nan 8.310 nan 0.000 0.465 175 M N 2.182 121.975 119.600 0.321 0.000 2.520 175 M HA 0.602 5.082 4.480 0.000 0.000 0.283 175 M C -1.750 174.625 176.300 0.125 0.000 1.237 175 M CA -0.419 54.962 55.300 0.135 0.000 0.885 175 M CB 2.111 34.782 32.600 0.118 0.000 1.727 175 M HN 0.797 nan 8.290 nan 0.000 0.468 176 S N 1.674 117.380 115.700 0.011 0.000 2.513 176 S HA 0.749 5.219 4.470 0.000 0.000 0.299 176 S C -1.104 173.519 174.600 0.038 0.000 1.087 176 S CA -0.599 57.712 58.200 0.186 0.000 1.012 176 S CB 1.978 65.349 63.200 0.285 0.000 1.044 176 S HN 0.696 nan 8.310 nan 0.000 0.485 177 S N 1.450 117.250 115.700 0.167 0.000 2.605 177 S HA 0.689 5.159 4.470 0.000 0.000 0.308 177 S C -1.173 173.618 174.600 0.318 0.000 1.113 177 S CA -0.410 57.941 58.200 0.251 0.000 1.049 177 S CB 1.127 64.597 63.200 0.450 0.000 1.001 177 S HN 0.822 nan 8.310 nan 0.000 0.480 178 T N 5.150 119.755 114.554 0.085 0.000 2.847 178 T HA 0.405 4.755 4.350 0.000 0.000 0.291 178 T C -0.971 173.545 174.700 -0.307 0.000 0.998 178 T CA -0.413 61.640 62.100 -0.079 0.000 0.967 178 T CB 0.996 69.825 68.868 -0.065 0.000 0.954 178 T HN 0.528 nan 8.240 nan 0.000 0.441 179 L N 4.333 125.191 121.223 -0.608 0.000 2.264 179 L HA 0.595 4.935 4.340 0.000 0.000 0.289 179 L C -0.272 176.386 176.870 -0.354 0.000 1.044 179 L CA 0.233 54.685 54.840 -0.648 0.000 0.807 179 L CB 0.757 42.175 42.059 -1.068 0.000 1.192 179 L HN 0.563 nan 8.230 nan 0.000 0.425 180 T N 6.892 121.307 114.554 -0.232 0.000 2.772 180 T HA 0.624 4.974 4.350 0.000 0.000 0.288 180 T C -0.106 174.536 174.700 -0.097 0.000 0.994 180 T CA -0.365 61.642 62.100 -0.155 0.000 0.951 180 T CB 0.535 69.334 68.868 -0.115 0.000 0.933 180 T HN 0.484 nan 8.240 nan 0.000 0.447 181 L N 1.934 123.113 121.223 -0.073 0.000 2.256 181 L HA 0.702 5.042 4.340 0.000 0.000 0.261 181 L C 0.894 177.772 176.870 0.013 0.000 1.022 181 L CA -1.416 53.429 54.840 0.009 0.000 0.828 181 L CB 1.593 43.718 42.059 0.110 0.000 1.374 181 L HN 0.576 nan 8.230 nan 0.000 0.436 182 T N -3.392 111.196 114.554 0.056 0.000 2.882 182 T HA 0.170 4.520 4.350 0.000 0.000 0.287 182 T C 0.762 175.522 174.700 0.100 0.000 1.014 182 T CA -0.668 61.463 62.100 0.051 0.000 1.049 182 T CB 1.708 70.606 68.868 0.050 0.000 1.001 182 T HN 0.682 nan 8.240 nan 0.000 0.525 183 K N 0.526 120.977 120.400 0.085 0.000 2.063 183 K HA -0.201 4.119 4.320 0.000 0.000 0.208 183 K C 1.303 178.011 176.600 0.180 0.000 1.048 183 K CA 1.965 58.340 56.287 0.147 0.000 0.928 183 K CB -0.321 32.237 32.500 0.097 0.000 0.713 183 K HN 0.651 nan 8.250 nan 0.000 0.442 184 D N 0.501 120.967 120.400 0.110 0.000 2.095 184 D HA -0.214 4.426 4.640 0.000 0.000 0.192 184 D C 1.768 178.127 176.300 0.098 0.000 0.990 184 D CA 1.605 55.652 54.000 0.079 0.000 0.836 184 D CB -0.422 40.408 40.800 0.050 0.000 0.979 184 D HN 0.287 nan 8.370 nan 0.000 0.447 185 E N -0.551 119.724 120.200 0.125 0.000 2.147 185 E HA -0.265 4.085 4.350 0.000 0.000 0.199 185 E C 2.018 178.802 176.600 0.307 0.000 1.005 185 E CA 1.125 57.632 56.400 0.177 0.000 0.810 185 E CB -0.466 29.342 29.700 0.180 0.000 0.736 185 E HN 0.470 nan 8.360 nan 0.000 0.460 186 Y N 0.947 121.354 120.300 0.178 0.000 2.263 186 Y HA -0.050 4.500 4.550 0.000 0.000 0.292 186 Y C 1.800 177.838 175.900 0.230 0.000 1.130 186 Y CA 1.730 59.975 58.100 0.242 0.000 1.179 186 Y CB 0.005 38.523 38.460 0.097 0.000 0.998 186 Y HN 0.028 nan 8.280 nan 0.000 0.532 187 E N 0.876 121.082 120.200 0.011 0.000 2.204 187 E HA -0.160 4.190 4.350 0.000 0.000 0.194 187 E C 1.327 177.852 176.600 -0.125 0.000 0.989 187 E CA 1.137 57.474 56.400 -0.105 0.000 0.824 187 E CB -0.303 29.394 29.700 -0.005 0.000 0.756 187 E HN 0.678 nan 8.360 nan 0.000 0.477 188 R N 0.617 121.031 120.500 -0.144 0.000 2.721 188 R HA 0.171 4.511 4.340 0.000 0.000 0.296 188 R C -0.134 175.845 176.300 -0.534 0.000 1.174 188 R CA -0.005 55.926 56.100 -0.282 0.000 1.129 188 R CB -0.024 30.100 30.300 -0.292 0.000 1.316 188 R HN -0.038 nan 8.270 nan 0.000 0.571 189 H N -0.272 118.744 119.070 -0.091 0.000 2.974 189 H HA 0.162 4.718 4.556 0.000 0.000 0.366 189 H C -0.640 174.591 175.328 -0.162 0.000 1.155 189 H CA -0.934 55.019 56.048 -0.158 0.000 1.186 189 H CB 2.044 31.665 29.762 -0.235 0.000 1.799 189 H HN 0.133 nan 8.280 nan 0.000 0.541 190 N N 0.928 119.590 118.700 -0.064 0.000 2.324 190 N HA -0.051 4.689 4.740 0.000 0.000 0.192 190 N C 0.106 175.550 175.510 -0.109 0.000 1.046 190 N CA 0.347 53.356 53.050 -0.068 0.000 0.898 190 N CB 0.462 38.912 38.487 -0.062 0.000 1.079 190 N HN 0.494 nan 8.380 nan 0.000 0.456 191 S N -0.541 115.027 115.700 -0.221 0.000 2.525 191 S HA 0.430 4.900 4.470 0.000 0.000 0.290 191 S C -1.265 173.064 174.600 -0.451 0.000 1.152 191 S CA -0.688 57.357 58.200 -0.257 0.000 1.072 191 S CB 1.094 64.195 63.200 -0.164 0.000 1.027 191 S HN 0.238 nan 8.310 nan 0.000 0.500 192 Y N 0.334 120.377 120.300 -0.429 0.000 2.425 192 Y HA 0.632 5.182 4.550 0.000 0.000 0.344 192 Y C 0.406 176.242 175.900 -0.107 0.000 0.969 192 Y CA -0.629 57.343 58.100 -0.213 0.000 1.052 192 Y CB 2.671 41.012 38.460 -0.198 0.000 1.215 192 Y HN 0.766 nan 8.280 nan 0.000 0.451 193 T N 1.857 116.496 114.554 0.142 0.000 2.909 193 T HA 0.429 4.779 4.350 0.000 0.000 0.299 193 T C -1.509 173.070 174.700 -0.201 0.000 1.073 193 T CA -0.569 61.529 62.100 -0.003 0.000 0.999 193 T CB 1.571 70.410 68.868 -0.049 0.000 1.098 193 T HN 0.727 nan 8.240 nan 0.000 0.477 194 C N 2.785 121.860 119.300 -0.375 0.000 2.408 194 C HA 0.693 5.153 4.460 0.000 0.000 0.321 194 C C -0.929 173.833 174.990 -0.380 0.000 1.245 194 C CA -0.380 58.215 59.018 -0.705 0.000 1.523 194 C CB 0.161 27.371 27.740 -0.884 0.000 2.178 194 C HN 0.943 nan 8.230 nan 0.000 0.488 195 E N 3.316 123.309 120.200 -0.345 0.000 2.234 195 E HA 0.621 4.971 4.350 0.000 0.000 0.266 195 E C -1.008 175.496 176.600 -0.159 0.000 0.877 195 E CA -0.445 55.839 56.400 -0.192 0.000 0.758 195 E CB 1.991 31.612 29.700 -0.132 0.000 1.170 195 E HN 0.773 nan 8.360 nan 0.000 0.415 196 A N 2.319 125.069 122.820 -0.116 0.000 2.303 196 A HA 0.569 4.889 4.320 0.000 0.000 0.320 196 A C -0.434 177.116 177.584 -0.058 0.000 1.192 196 A CA -0.594 51.386 52.037 -0.096 0.000 0.821 196 A CB 1.097 20.030 19.000 -0.111 0.000 1.188 196 A HN 0.474 nan 8.150 nan 0.000 0.492 197 T N 3.417 117.946 114.554 -0.041 0.000 2.758 197 T HA 0.548 4.898 4.350 0.000 0.000 0.285 197 T C -0.665 174.044 174.700 0.016 0.000 0.981 197 T CA -0.070 62.021 62.100 -0.016 0.000 0.965 197 T CB 0.229 69.083 68.868 -0.024 0.000 0.927 197 T HN 0.710 nan 8.240 nan 0.000 0.448 198 H N 2.056 121.071 119.070 -0.093 0.000 2.974 198 H HA 0.295 4.851 4.556 0.000 0.000 0.366 198 H C 0.809 176.106 175.328 -0.052 0.000 1.155 198 H CA -0.683 55.303 56.048 -0.102 0.000 1.186 198 H CB 1.791 31.457 29.762 -0.159 0.000 1.799 198 H HN 0.591 nan 8.280 nan 0.000 0.541 199 K N 1.312 121.371 120.400 -0.569 0.000 2.184 199 K HA -0.231 4.089 4.320 0.000 0.000 0.210 199 K C 1.264 177.839 176.600 -0.043 0.000 1.048 199 K CA 2.694 58.789 56.287 -0.321 0.000 0.931 199 K CB -0.157 32.078 32.500 -0.441 0.000 0.718 199 K HN 0.684 nan 8.250 nan 0.000 0.465 200 T N -2.387 112.290 114.554 0.204 0.000 3.113 200 T HA 0.011 4.361 4.350 0.000 0.000 0.263 200 T C 0.663 175.436 174.700 0.121 0.000 1.143 200 T CA 0.485 62.710 62.100 0.210 0.000 1.090 200 T CB 0.093 69.132 68.868 0.284 0.000 0.922 200 T HN 0.127 nan 8.240 nan 0.000 0.521 201 S N -0.030 115.726 115.700 0.093 0.000 2.543 201 S HA 0.445 4.915 4.470 0.000 0.000 0.273 201 S C 0.961 175.575 174.600 0.024 0.000 1.152 201 S CA -0.053 58.178 58.200 0.051 0.000 0.910 201 S CB 1.592 64.822 63.200 0.050 0.000 1.105 201 S HN 0.372 nan 8.310 nan 0.000 0.465 202 T N 1.170 115.731 114.554 0.012 0.000 2.857 202 T HA 0.148 4.498 4.350 0.000 0.000 0.266 202 T C 0.808 175.508 174.700 -0.001 0.000 1.048 202 T CA 0.719 62.820 62.100 0.001 0.000 1.139 202 T CB -0.265 68.602 68.868 -0.000 0.000 0.874 202 T HN 0.410 nan 8.240 nan 0.000 0.455 203 S N 3.602 119.303 115.700 0.002 0.000 2.562 203 S HA 0.496 4.966 4.470 0.000 0.000 0.275 203 S C -2.370 172.227 174.600 -0.005 0.000 1.281 203 S CA -1.191 57.007 58.200 -0.004 0.000 1.045 203 S CB 1.246 64.444 63.200 -0.003 0.000 0.962 203 S HN 0.429 nan 8.310 nan 0.000 0.503 204 P HA 0.322 nan 4.420 nan 0.000 0.277 204 P C -0.856 176.429 177.300 -0.026 0.000 1.240 204 P CA -0.426 62.661 63.100 -0.022 0.000 0.798 204 P CB 0.595 32.275 31.700 -0.033 0.000 0.979 205 I N 1.858 122.409 120.570 -0.032 0.000 2.395 205 I HA 0.230 4.400 4.170 0.000 0.000 0.289 205 I C 0.175 176.258 176.117 -0.058 0.000 1.023 205 I CA -0.588 60.690 61.300 -0.036 0.000 1.350 205 I CB 1.176 39.157 38.000 -0.031 0.000 1.409 205 I HN 0.034 nan 8.210 nan 0.000 0.507 206 V N 6.752 126.633 119.914 -0.054 0.000 2.735 206 V HA 0.530 4.650 4.120 0.000 0.000 0.310 206 V C -0.311 175.745 176.094 -0.063 0.000 1.061 206 V CA -0.870 61.386 62.300 -0.072 0.000 0.913 206 V CB 2.210 33.995 31.823 -0.062 0.000 1.005 206 V HN 0.567 nan 8.190 nan 0.000 0.428 207 K N 2.320 122.672 120.400 -0.081 0.000 2.482 207 K HA 0.779 5.099 4.320 0.000 0.000 0.251 207 K C -1.121 175.462 176.600 -0.028 0.000 0.936 207 K CA -0.424 55.830 56.287 -0.054 0.000 0.791 207 K CB 2.371 34.828 32.500 -0.072 0.000 1.213 207 K HN 0.762 nan 8.250 nan 0.000 0.428 208 S N 1.480 117.194 115.700 0.023 0.000 2.627 208 S HA 0.798 5.268 4.470 0.000 0.000 0.283 208 S C -1.159 173.546 174.600 0.175 0.000 1.127 208 S CA -0.929 57.309 58.200 0.063 0.000 0.863 208 S CB 1.384 64.585 63.200 0.001 0.000 1.121 208 S HN 0.542 nan 8.310 nan 0.000 0.479 209 F N -0.363 119.635 119.950 0.081 0.000 2.635 209 F HA 0.715 5.242 4.527 0.000 0.000 0.314 209 F C -1.756 174.133 175.800 0.149 0.000 1.119 209 F CA -0.907 57.144 58.000 0.084 0.000 1.000 209 F CB 0.675 39.713 39.000 0.064 0.000 1.278 209 F HN 0.390 nan 8.300 nan 0.000 0.446 210 N N 2.576 121.363 118.700 0.145 0.000 2.421 210 N HA 0.355 5.095 4.740 0.000 0.000 0.285 210 N C 0.441 176.092 175.510 0.235 0.000 1.027 210 N CA -0.813 52.271 53.050 0.056 0.000 0.918 210 N CB 1.830 40.349 38.487 0.052 0.000 1.152 210 N HN 0.781 nan 8.380 nan 0.000 0.485 211 R N 1.029 121.630 120.500 0.169 0.000 2.395 211 R HA -0.053 4.287 4.340 0.000 0.000 0.203 211 R C 0.115 176.503 176.300 0.147 0.000 1.076 211 R CA 0.649 56.889 56.100 0.234 0.000 1.059 211 R CB -0.819 29.492 30.300 0.020 0.000 0.860 211 R HN 0.731 nan 8.270 nan 0.000 0.476 212 N N 0.000 118.772 118.700 0.120 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.098 53.050 0.080 0.000 0.885 212 N CB 0.000 38.512 38.487 0.042 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667