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 2flf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRARLYAAFR QVGEDLFAQG LISATAGNFS VRTKGGFLIT KSGVQKARLT DATA SEQUENCE PEDLLEVPLE GPIPEGASVE SVVHREVYRR TGARALVHAH PRVAVALSFH DATA SEQUENCE LSRLRPLDLE GQHYLKEVPV LAPKXXXATE EAALSVAEAL REHRACLLRG DATA SEQUENCE HGAFAVGLKE APEEALLEAY GLMTTLEESA QILLYHRLWQ GAGP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 R N 1.157 121.693 120.500 0.061 0.000 2.362 2 R HA -0.335 4.005 4.340 -0.000 0.000 0.211 2 R C 1.610 177.994 176.300 0.139 0.000 1.022 2 R CA 2.823 58.972 56.100 0.081 0.000 0.630 2 R CB -2.145 28.170 30.300 0.025 0.000 0.874 2 R HN 0.711 nan 8.270 nan 0.000 0.324 3 A N 0.853 123.738 122.820 0.110 0.000 1.901 3 A HA -0.319 4.001 4.320 -0.000 0.000 0.227 3 A C 2.320 180.006 177.584 0.170 0.000 1.551 3 A CA 2.811 54.932 52.037 0.139 0.000 0.769 3 A CB -0.877 18.175 19.000 0.086 0.000 0.845 3 A HN 0.541 nan 8.150 nan 0.000 0.481 4 R N -1.132 119.436 120.500 0.115 0.000 2.091 4 R HA -0.060 4.280 4.340 -0.000 0.000 0.238 4 R C 2.343 178.713 176.300 0.117 0.000 1.136 4 R CA 1.326 57.481 56.100 0.093 0.000 0.959 4 R CB -0.585 29.754 30.300 0.064 0.000 0.856 4 R HN 0.646 nan 8.270 nan 0.000 0.437 5 L N 0.104 121.421 121.223 0.157 0.000 1.990 5 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 5 L C 2.470 179.536 176.870 0.328 0.000 1.072 5 L CA 1.737 56.713 54.840 0.226 0.000 0.755 5 L CB -0.464 41.739 42.059 0.240 0.000 0.889 5 L HN 0.201 nan 8.230 nan 0.000 0.432 6 Y N 0.634 121.045 120.300 0.185 0.000 2.097 6 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 6 Y C 2.410 178.423 175.900 0.189 0.000 1.152 6 Y CA 1.604 59.809 58.100 0.175 0.000 1.136 6 Y CB -0.804 37.699 38.460 0.071 0.000 0.975 6 Y HN 0.236 nan 8.280 nan 0.000 0.498 7 A N 0.795 123.516 122.820 -0.165 0.000 1.948 7 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 7 A C 2.497 179.972 177.584 -0.182 0.000 1.177 7 A CA 2.459 54.348 52.037 -0.247 0.000 0.636 7 A CB -1.622 17.347 19.000 -0.051 0.000 0.815 7 A HN 0.700 nan 8.150 nan 0.000 0.449 8 A N -1.087 121.695 122.820 -0.063 0.000 1.858 8 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 8 A C 1.977 179.487 177.584 -0.124 0.000 1.190 8 A CA 1.615 53.596 52.037 -0.092 0.000 0.617 8 A CB -0.842 18.122 19.000 -0.061 0.000 0.827 8 A HN 0.468 nan 8.150 nan 0.000 0.443 9 F N -0.173 119.750 119.950 -0.046 0.000 2.095 9 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 9 F C 2.574 178.384 175.800 0.017 0.000 1.104 9 F CA 1.994 60.072 58.000 0.130 0.000 1.232 9 F CB -0.255 38.870 39.000 0.209 0.000 0.987 9 F HN 0.177 nan 8.300 nan 0.000 0.475 10 R N 0.706 121.192 120.500 -0.023 0.000 2.096 10 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 10 R C 2.164 178.392 176.300 -0.121 0.000 1.127 10 R CA 1.856 57.879 56.100 -0.128 0.000 0.968 10 R CB -0.525 29.522 30.300 -0.420 0.000 0.861 10 R HN 0.426 nan 8.270 nan 0.000 0.440 11 Q N 0.036 119.727 119.800 -0.183 0.000 2.049 11 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 11 Q C 2.088 177.863 176.000 -0.375 0.000 0.971 11 Q CA 1.459 57.127 55.803 -0.226 0.000 0.833 11 Q CB 0.155 28.764 28.738 -0.215 0.000 0.896 11 Q HN 0.216 nan 8.270 nan 0.000 0.434 12 V N 0.526 120.136 119.914 -0.506 0.000 2.343 12 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 12 V C 2.269 177.971 176.094 -0.653 0.000 1.051 12 V CA 1.943 63.733 62.300 -0.850 0.000 1.036 12 V CB -1.037 30.192 31.823 -0.990 0.000 0.654 12 V HN 0.631 nan 8.190 nan 0.000 0.451 13 G N -0.668 107.935 108.800 -0.328 0.000 2.421 13 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 13 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 13 G C 1.443 176.348 174.900 0.009 0.000 1.171 13 G CA 0.895 46.004 45.100 0.015 0.000 0.775 13 G HN 0.569 nan 8.290 nan 0.000 0.543 14 E N 0.524 120.699 120.200 -0.041 0.000 2.031 14 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 14 E C 2.227 178.839 176.600 0.021 0.000 0.994 14 E CA 1.158 57.567 56.400 0.015 0.000 0.800 14 E CB -0.088 29.597 29.700 -0.025 0.000 0.752 14 E HN 0.233 nan 8.360 nan 0.000 0.447 15 D N 0.827 121.154 120.400 -0.122 0.000 2.123 15 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 15 D C 2.095 178.395 176.300 -0.001 0.000 0.992 15 D CA 0.798 54.742 54.000 -0.093 0.000 0.833 15 D CB -0.259 40.391 40.800 -0.252 0.000 0.954 15 D HN 0.124 nan 8.370 nan 0.000 0.455 16 L N -0.315 120.877 121.223 -0.052 0.000 2.079 16 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 16 L C 2.339 179.263 176.870 0.090 0.000 1.081 16 L CA 0.809 55.679 54.840 0.050 0.000 0.752 16 L CB -0.328 41.731 42.059 0.001 0.000 0.896 16 L HN 0.005 nan 8.230 nan 0.000 0.433 17 F N 0.466 120.413 119.950 -0.004 0.000 2.206 17 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 17 F C 2.392 178.201 175.800 0.015 0.000 1.090 17 F CA 0.978 58.987 58.000 0.015 0.000 1.323 17 F CB -0.211 38.799 39.000 0.017 0.000 1.028 17 F HN -0.033 nan 8.300 nan 0.000 0.492 18 A N -0.425 122.375 122.820 -0.033 0.000 1.898 18 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 18 A C 2.001 179.519 177.584 -0.110 0.000 1.181 18 A CA 1.570 53.558 52.037 -0.082 0.000 0.620 18 A CB -0.834 18.180 19.000 0.022 0.000 0.819 18 A HN 0.436 nan 8.150 nan 0.000 0.442 19 Q N -0.957 118.813 119.800 -0.051 0.000 2.482 19 Q HA 0.211 4.551 4.340 -0.000 0.000 0.209 19 Q C 1.127 177.086 176.000 -0.068 0.000 0.961 19 Q CA 0.936 56.721 55.803 -0.030 0.000 0.945 19 Q CB -0.487 28.271 28.738 0.035 0.000 1.012 19 Q HN 0.962 nan 8.270 nan 0.000 0.515 20 G N -0.399 108.314 108.800 -0.145 0.000 2.162 20 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 20 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 20 G C 0.583 175.441 174.900 -0.071 0.000 0.976 20 G CA 0.573 45.583 45.100 -0.149 0.000 0.655 20 G HN 0.429 nan 8.290 nan 0.000 0.533 21 L N 0.301 121.505 121.223 -0.032 0.000 2.465 21 L HA 0.353 4.693 4.340 -0.000 0.000 0.224 21 L C 1.517 178.416 176.870 0.049 0.000 1.145 21 L CA 1.104 55.948 54.840 0.006 0.000 0.834 21 L CB -0.268 41.796 42.059 0.009 0.000 0.944 21 L HN 0.661 nan 8.230 nan 0.000 0.451 22 I N -4.962 115.653 120.570 0.075 0.000 2.908 22 I HA 0.405 4.575 4.170 -0.000 0.000 0.300 22 I C -0.097 176.123 176.117 0.171 0.000 1.385 22 I CA -0.842 60.547 61.300 0.147 0.000 1.004 22 I CB 1.976 40.093 38.000 0.196 0.000 1.309 22 I HN -0.141 nan 8.210 nan 0.000 0.449 23 S N 3.342 119.136 115.700 0.157 0.000 2.634 23 S HA 0.562 5.032 4.470 -0.000 0.000 0.261 23 S C 1.374 176.184 174.600 0.350 0.000 1.271 23 S CA 0.004 58.339 58.200 0.226 0.000 0.985 23 S CB 1.469 64.734 63.200 0.108 0.000 0.968 23 S HN 1.132 nan 8.310 nan 0.000 0.568 24 A N 0.830 123.868 122.820 0.363 0.000 1.948 24 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 24 A C 2.268 179.856 177.584 0.006 0.000 1.177 24 A CA 2.245 54.290 52.037 0.014 0.000 0.636 24 A CB -1.713 17.201 19.000 -0.144 0.000 0.815 24 A HN 1.161 nan 8.150 nan 0.000 0.449 25 T N -3.972 110.608 114.554 0.043 0.000 3.014 25 T HA 0.611 4.961 4.350 -0.000 0.000 0.250 25 T C 0.881 175.609 174.700 0.047 0.000 1.060 25 T CA 0.563 62.679 62.100 0.027 0.000 1.040 25 T CB -0.183 68.692 68.868 0.011 0.000 0.971 25 T HN 0.591 nan 8.240 nan 0.000 0.497 26 A N 0.843 123.700 122.820 0.063 0.000 2.257 26 A HA 0.782 5.102 4.320 -0.000 0.000 0.290 26 A C 1.117 178.781 177.584 0.133 0.000 1.201 26 A CA 0.030 52.105 52.037 0.064 0.000 0.863 26 A CB -0.549 18.433 19.000 -0.031 0.000 1.256 26 A HN 1.539 nan 8.150 nan 0.000 0.506 27 G N -0.750 108.153 108.800 0.171 0.000 2.829 27 G HA2 0.264 4.224 3.960 -0.000 0.000 0.628 27 G HA3 0.264 4.224 3.960 -0.000 0.000 0.628 27 G C -0.733 174.280 174.900 0.189 0.000 1.412 27 G CA 0.180 45.369 45.100 0.148 0.000 0.864 27 G HN 2.568 nan 8.290 nan 0.000 0.544 28 N N -1.979 116.876 118.700 0.258 0.000 3.452 28 N HA 0.733 5.473 4.740 -0.000 0.000 0.231 28 N C -0.838 174.891 175.510 0.365 0.000 1.264 28 N CA -0.517 52.616 53.050 0.139 0.000 0.928 28 N CB 0.860 39.417 38.487 0.116 0.000 1.547 28 N HN 1.530 nan 8.380 nan 0.000 0.509 29 F N -1.713 118.384 119.950 0.245 0.000 2.619 29 F HA 0.921 5.448 4.527 -0.000 0.000 0.308 29 F C -0.579 175.404 175.800 0.305 0.000 1.097 29 F CA -0.928 57.240 58.000 0.280 0.000 0.953 29 F CB 1.830 40.894 39.000 0.106 0.000 1.287 29 F HN 0.744 nan 8.300 nan 0.000 0.446 30 S N 0.664 116.659 115.700 0.491 0.000 2.661 30 S HA 0.945 5.415 4.470 -0.000 0.000 0.285 30 S C -1.120 173.763 174.600 0.472 0.000 1.138 30 S CA -0.441 58.056 58.200 0.496 0.000 0.855 30 S CB 1.765 65.220 63.200 0.426 0.000 1.136 30 S HN 1.668 nan 8.310 nan 0.000 0.484 31 V N -1.562 118.616 119.914 0.441 0.000 2.876 31 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 31 V C -0.340 175.773 176.094 0.031 0.000 1.085 31 V CA -1.163 61.285 62.300 0.247 0.000 0.945 31 V CB 1.634 33.601 31.823 0.240 0.000 1.017 31 V HN 1.127 nan 8.190 nan 0.000 0.428 32 R N 1.637 122.006 120.500 -0.217 0.000 2.490 32 R HA 0.675 5.015 4.340 -0.000 0.000 0.280 32 R C 0.064 176.301 176.300 -0.105 0.000 1.077 32 R CA 0.538 56.408 56.100 -0.384 0.000 1.065 32 R CB 1.183 31.216 30.300 -0.445 0.000 1.003 32 R HN 1.158 nan 8.270 nan 0.000 0.470 33 T N -0.201 114.308 114.554 -0.076 0.000 2.864 33 T HA 0.305 4.655 4.350 -0.000 0.000 0.289 33 T C 0.655 175.335 174.700 -0.034 0.000 1.082 33 T CA -1.044 61.040 62.100 -0.028 0.000 1.009 33 T CB 1.546 70.405 68.868 -0.014 0.000 1.234 33 T HN 0.451 nan 8.240 nan 0.000 0.526 34 K N 0.623 121.011 120.400 -0.021 0.000 2.044 34 K HA 0.034 4.354 4.320 -0.000 0.000 0.210 34 K C 2.177 178.760 176.600 -0.027 0.000 1.049 34 K CA 1.962 58.238 56.287 -0.018 0.000 0.927 34 K CB -1.016 31.476 32.500 -0.014 0.000 0.713 34 K HN 0.702 nan 8.250 nan 0.000 0.443 35 G N -0.410 108.365 108.800 -0.041 0.000 2.813 35 G HA2 0.005 3.965 3.960 -0.000 0.000 0.208 35 G HA3 0.005 3.965 3.960 -0.000 0.000 0.208 35 G C 1.073 175.933 174.900 -0.067 0.000 1.395 35 G CA 0.978 46.043 45.100 -0.059 0.000 0.849 35 G HN 0.475 nan 8.290 nan 0.000 0.617 36 G N -0.701 108.031 108.800 -0.113 0.000 2.581 36 G HA2 0.506 4.466 3.960 -0.000 0.000 0.194 36 G HA3 0.506 4.466 3.960 -0.000 0.000 0.194 36 G C -0.334 174.534 174.900 -0.053 0.000 1.814 36 G CA 0.285 45.321 45.100 -0.107 0.000 0.745 36 G HN 0.754 nan 8.290 nan 0.000 0.802 37 F N -1.279 118.634 119.950 -0.061 0.000 2.650 37 F HA 0.854 5.381 4.527 -0.000 0.000 0.320 37 F C -1.412 174.387 175.800 -0.001 0.000 1.091 37 F CA -1.791 56.152 58.000 -0.094 0.000 0.962 37 F CB 1.839 40.816 39.000 -0.038 0.000 1.363 37 F HN 0.294 nan 8.300 nan 0.000 0.482 38 L N 3.093 124.525 121.223 0.347 0.000 2.345 38 L HA 0.632 4.972 4.340 -0.000 0.000 0.274 38 L C -1.314 175.770 176.870 0.356 0.000 0.999 38 L CA -0.561 54.412 54.840 0.222 0.000 0.849 38 L CB 0.906 43.054 42.059 0.149 0.000 1.220 38 L HN 0.799 nan 8.230 nan 0.000 0.422 39 I N 3.024 123.749 120.570 0.260 0.000 2.693 39 I HA 0.536 4.706 4.170 -0.000 0.000 0.303 39 I C 0.341 176.428 176.117 -0.051 0.000 1.025 39 I CA -0.413 60.972 61.300 0.142 0.000 1.086 39 I CB 2.231 40.299 38.000 0.113 0.000 1.268 39 I HN 0.775 nan 8.210 nan 0.000 0.440 40 T N 3.030 117.486 114.554 -0.163 0.000 2.856 40 T HA 0.210 4.560 4.350 -0.000 0.000 0.306 40 T C 0.227 174.842 174.700 -0.142 0.000 1.062 40 T CA -0.558 61.401 62.100 -0.234 0.000 1.083 40 T CB 0.595 69.213 68.868 -0.417 0.000 0.984 40 T HN 0.455 nan 8.240 nan 0.000 0.542 41 K N 0.971 121.303 120.400 -0.113 0.000 2.120 41 K HA 0.246 4.566 4.320 -0.000 0.000 0.245 41 K C 0.581 177.153 176.600 -0.047 0.000 1.024 41 K CA -0.409 55.837 56.287 -0.068 0.000 0.906 41 K CB 0.947 33.412 32.500 -0.059 0.000 1.051 41 K HN 0.686 nan 8.250 nan 0.000 0.491 42 S N -0.135 115.550 115.700 -0.025 0.000 2.548 42 S HA 0.270 4.740 4.470 -0.000 0.000 0.277 42 S C 0.094 174.688 174.600 -0.010 0.000 1.315 42 S CA 0.383 58.579 58.200 -0.008 0.000 1.050 42 S CB 0.148 63.350 63.200 0.003 0.000 0.918 42 S HN 0.744 nan 8.310 nan 0.000 0.497 43 G N 2.599 111.397 108.800 -0.002 0.000 2.220 43 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.248 43 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.248 43 G C -0.254 174.639 174.900 -0.012 0.000 0.791 43 G CA 0.503 45.601 45.100 -0.004 0.000 1.197 43 G HN 1.606 nan 8.290 nan 0.000 0.336 44 V N 0.940 120.845 119.914 -0.015 0.000 3.087 44 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 44 V C -0.106 175.974 176.094 -0.022 0.000 1.187 44 V CA -1.169 61.119 62.300 -0.021 0.000 0.999 44 V CB 2.109 33.916 31.823 -0.026 0.000 1.049 44 V HN 0.521 nan 8.190 nan 0.000 0.431 45 Q N 4.171 123.949 119.800 -0.038 0.000 2.388 45 Q HA 0.149 4.489 4.340 -0.000 0.000 0.246 45 Q C 0.856 176.826 176.000 -0.049 0.000 1.246 45 Q CA -0.145 55.614 55.803 -0.073 0.000 0.895 45 Q CB 0.622 29.300 28.738 -0.100 0.000 1.510 45 Q HN 0.667 nan 8.270 nan 0.000 0.503 46 K N 1.278 121.673 120.400 -0.007 0.000 2.127 46 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 46 K C 1.525 178.169 176.600 0.072 0.000 1.047 46 K CA 1.517 57.857 56.287 0.088 0.000 0.927 46 K CB -0.269 32.347 32.500 0.193 0.000 0.716 46 K HN 0.525 nan 8.250 nan 0.000 0.450 47 A N 1.074 123.853 122.820 -0.068 0.000 2.209 47 A HA -0.056 4.264 4.320 -0.000 0.000 0.212 47 A C 1.077 178.628 177.584 -0.056 0.000 1.158 47 A CA 0.602 52.586 52.037 -0.089 0.000 0.742 47 A CB -0.069 18.730 19.000 -0.334 0.000 0.790 47 A HN 0.239 nan 8.150 nan 0.000 0.472 48 R N -0.420 120.059 120.500 -0.036 0.000 2.711 48 R HA 0.324 4.664 4.340 -0.000 0.000 0.350 48 R C -1.131 175.195 176.300 0.043 0.000 1.146 48 R CA -0.307 55.792 56.100 -0.003 0.000 1.190 48 R CB 0.336 30.618 30.300 -0.030 0.000 1.312 48 R HN 0.305 nan 8.270 nan 0.000 0.635 49 L N 1.579 122.852 121.223 0.082 0.000 2.485 49 L HA 0.112 4.452 4.340 -0.000 0.000 0.275 49 L C 1.007 178.007 176.870 0.215 0.000 1.207 49 L CA 0.517 55.434 54.840 0.127 0.000 0.855 49 L CB 0.383 42.545 42.059 0.172 0.000 1.114 49 L HN 0.233 nan 8.230 nan 0.000 0.485 50 T N -1.017 113.634 114.554 0.162 0.000 2.918 50 T HA 0.383 4.732 4.350 -0.000 0.000 0.286 50 T C -2.059 172.671 174.700 0.050 0.000 1.026 50 T CA -2.153 60.018 62.100 0.119 0.000 1.031 50 T CB 1.955 70.827 68.868 0.006 0.000 1.046 50 T HN 0.267 nan 8.240 nan 0.000 0.479 51 P HA -0.086 nan 4.420 nan 0.000 0.218 51 P C 0.689 177.895 177.300 -0.156 0.000 1.146 51 P CA 1.017 63.937 63.100 -0.300 0.000 0.820 51 P CB 0.026 31.410 31.700 -0.526 0.000 0.778 52 E N -1.457 118.670 120.200 -0.123 0.000 2.476 52 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 52 E C 0.890 177.444 176.600 -0.078 0.000 1.064 52 E CA 0.345 56.688 56.400 -0.096 0.000 0.866 52 E CB -0.576 29.075 29.700 -0.082 0.000 0.952 52 E HN 0.229 nan 8.360 nan 0.000 0.492 53 D N -0.302 120.058 120.400 -0.066 0.000 2.350 53 D HA 0.071 4.711 4.640 -0.000 0.000 0.213 53 D C -0.008 176.227 176.300 -0.108 0.000 1.031 53 D CA 0.267 54.229 54.000 -0.062 0.000 0.861 53 D CB 0.420 41.205 40.800 -0.024 0.000 0.926 53 D HN 0.183 nan 8.370 nan 0.000 0.520 54 L N 0.912 122.043 121.223 -0.153 0.000 2.325 54 L HA 0.550 4.890 4.340 -0.000 0.000 0.278 54 L C -0.461 176.307 176.870 -0.169 0.000 1.023 54 L CA -1.108 53.592 54.840 -0.234 0.000 0.811 54 L CB 1.971 43.772 42.059 -0.430 0.000 1.249 54 L HN -0.192 nan 8.230 nan 0.000 0.431 55 L N 1.260 122.399 121.223 -0.140 0.000 2.401 55 L HA 0.519 4.859 4.340 -0.000 0.000 0.266 55 L C -0.637 176.172 176.870 -0.102 0.000 0.991 55 L CA -0.189 54.588 54.840 -0.106 0.000 0.818 55 L CB 2.247 44.258 42.059 -0.080 0.000 1.321 55 L HN 0.477 nan 8.230 nan 0.000 0.413 56 E N 3.052 123.181 120.200 -0.119 0.000 2.259 56 E HA 0.460 4.810 4.350 -0.000 0.000 0.281 56 E C -1.298 175.156 176.600 -0.244 0.000 1.027 56 E CA -0.338 55.968 56.400 -0.156 0.000 0.838 56 E CB 1.972 31.596 29.700 -0.127 0.000 1.066 56 E HN 0.525 nan 8.360 nan 0.000 0.401 57 V N 5.768 125.399 119.914 -0.472 0.000 2.588 57 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 57 V C -2.156 173.525 176.094 -0.690 0.000 1.042 57 V CA -1.795 60.116 62.300 -0.649 0.000 0.877 57 V CB 1.830 33.032 31.823 -1.035 0.000 0.996 57 V HN 0.582 nan 8.190 nan 0.000 0.425 58 P HA 0.312 nan 4.420 nan 0.000 0.278 58 P C 0.062 177.272 177.300 -0.149 0.000 1.258 58 P CA -0.434 62.534 63.100 -0.220 0.000 0.811 58 P CB 1.536 33.161 31.700 -0.125 0.000 1.063 59 L N -0.398 120.805 121.223 -0.032 0.000 2.610 59 L HA 0.063 4.403 4.340 -0.000 0.000 0.232 59 L C 1.129 178.033 176.870 0.056 0.000 1.149 59 L CA 1.222 56.109 54.840 0.079 0.000 0.872 59 L CB -1.255 40.868 42.059 0.107 0.000 0.992 59 L HN 0.461 nan 8.230 nan 0.000 0.447 60 E N -1.391 118.815 120.200 0.011 0.000 2.165 60 E HA 0.576 4.926 4.350 -0.000 0.000 0.266 60 E C 0.780 177.381 176.600 0.002 0.000 0.889 60 E CA -0.213 56.194 56.400 0.012 0.000 0.756 60 E CB 1.440 31.143 29.700 0.004 0.000 1.131 60 E HN 0.021 nan 8.360 nan 0.000 0.411 61 G N 4.804 113.612 108.800 0.014 0.000 2.815 61 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.326 61 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.326 61 G C -1.829 173.075 174.900 0.006 0.000 1.191 61 G CA -0.022 45.084 45.100 0.009 0.000 0.965 61 G HN 0.597 nan 8.290 nan 0.000 0.564 62 P HA 0.559 nan 4.420 nan 0.000 0.280 62 P C -0.088 177.199 177.300 -0.022 0.000 1.300 62 P CA -0.287 62.807 63.100 -0.011 0.000 0.785 62 P CB 0.494 32.184 31.700 -0.016 0.000 0.874 63 I N 5.990 126.556 120.570 -0.007 0.000 2.379 63 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 63 I C -1.603 174.501 176.117 -0.021 0.000 1.063 63 I CA -1.904 59.388 61.300 -0.013 0.000 1.351 63 I CB 0.355 38.374 38.000 0.032 0.000 1.410 63 I HN 0.188 nan 8.210 nan 0.000 0.505 64 P HA -0.040 nan 4.420 nan 0.000 0.269 64 P C -0.643 176.642 177.300 -0.024 0.000 1.211 64 P CA -0.167 62.908 63.100 -0.040 0.000 0.781 64 P CB 0.353 32.016 31.700 -0.060 0.000 0.877 65 E N 0.920 121.108 120.200 -0.021 0.000 2.301 65 E HA 0.421 4.771 4.350 -0.000 0.000 0.275 65 E C 0.678 177.267 176.600 -0.018 0.000 1.030 65 E CA -0.420 55.972 56.400 -0.013 0.000 0.852 65 E CB 0.490 30.183 29.700 -0.011 0.000 1.060 65 E HN 0.693 nan 8.360 nan 0.000 0.401 66 G N 1.678 110.471 108.800 -0.012 0.000 2.316 66 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.203 66 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.203 66 G C 0.448 175.339 174.900 -0.014 0.000 0.999 66 G CA -0.217 44.873 45.100 -0.017 0.000 0.649 66 G HN 0.932 nan 8.290 nan 0.000 0.489 67 A N 0.541 123.358 122.820 -0.006 0.000 2.492 67 A HA 0.625 4.945 4.320 -0.000 0.000 0.236 67 A C 1.106 178.701 177.584 0.019 0.000 1.078 67 A CA 1.304 53.347 52.037 0.009 0.000 0.773 67 A CB 0.271 19.292 19.000 0.036 0.000 1.023 67 A HN 1.737 nan 8.150 nan 0.000 0.504 68 S N -0.251 115.460 115.700 0.018 0.000 2.562 68 S HA 0.167 4.637 4.470 -0.000 0.000 0.281 68 S C 1.213 175.848 174.600 0.058 0.000 1.333 68 S CA -0.171 58.044 58.200 0.026 0.000 1.052 68 S CB 0.238 63.440 63.200 0.003 0.000 0.884 68 S HN 1.052 nan 8.310 nan 0.000 0.506 69 V N 3.626 123.577 119.914 0.062 0.000 3.186 69 V HA -0.048 4.072 4.120 -0.000 0.000 0.270 69 V C 1.377 177.526 176.094 0.092 0.000 1.149 69 V CA 1.549 63.890 62.300 0.069 0.000 1.160 69 V CB -1.176 30.681 31.823 0.057 0.000 0.758 69 V HN 0.862 nan 8.190 nan 0.000 0.516 70 E N -0.149 120.123 120.200 0.120 0.000 2.496 70 E HA 0.149 4.499 4.350 -0.000 0.000 0.200 70 E C 1.708 178.436 176.600 0.213 0.000 1.016 70 E CA 0.066 56.561 56.400 0.157 0.000 0.962 70 E CB 0.344 30.155 29.700 0.185 0.000 1.071 70 E HN 0.496 nan 8.360 nan 0.000 0.457 71 S N 0.255 116.058 115.700 0.172 0.000 2.419 71 S HA -0.164 4.306 4.470 -0.000 0.000 0.235 71 S C 2.180 176.926 174.600 0.244 0.000 1.019 71 S CA 1.100 59.440 58.200 0.233 0.000 0.982 71 S CB -0.139 63.266 63.200 0.341 0.000 0.789 71 S HN 0.220 nan 8.310 nan 0.000 0.490 72 V N 0.902 120.921 119.914 0.175 0.000 2.287 72 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 72 V C 2.231 178.364 176.094 0.065 0.000 1.053 72 V CA 1.556 63.931 62.300 0.125 0.000 1.027 72 V CB -1.308 30.564 31.823 0.083 0.000 0.646 72 V HN 0.367 nan 8.190 nan 0.000 0.447 73 V N 0.006 119.945 119.914 0.041 0.000 2.295 73 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 73 V C 2.563 178.550 176.094 -0.178 0.000 1.049 73 V CA 2.284 64.533 62.300 -0.084 0.000 1.024 73 V CB -0.991 30.771 31.823 -0.100 0.000 0.648 73 V HN 0.628 nan 8.190 nan 0.000 0.447 74 H N -0.061 118.853 119.070 -0.260 0.000 2.319 74 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 74 H C 2.570 177.555 175.328 -0.572 0.000 1.092 74 H CA 2.011 57.741 56.048 -0.531 0.000 1.302 74 H CB -0.080 29.256 29.762 -0.711 0.000 1.373 74 H HN 0.292 nan 8.280 nan 0.000 0.497 75 R N 1.384 121.779 120.500 -0.175 0.000 2.096 75 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 75 R C 2.042 178.413 176.300 0.118 0.000 1.127 75 R CA 1.680 57.922 56.100 0.237 0.000 0.968 75 R CB -0.051 30.584 30.300 0.559 0.000 0.861 75 R HN 0.181 nan 8.270 nan 0.000 0.440 76 E N 0.096 120.301 120.200 0.007 0.000 2.204 76 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 76 E C 1.732 178.282 176.600 -0.083 0.000 0.989 76 E CA 0.842 57.227 56.400 -0.025 0.000 0.824 76 E CB 0.030 29.695 29.700 -0.059 0.000 0.756 76 E HN 0.192 nan 8.360 nan 0.000 0.477 77 V N -0.364 119.432 119.914 -0.197 0.000 2.535 77 V HA -0.156 3.963 4.120 -0.000 0.000 0.246 77 V C 1.419 177.409 176.094 -0.174 0.000 1.045 77 V CA 1.438 63.575 62.300 -0.273 0.000 1.058 77 V CB -0.406 31.130 31.823 -0.477 0.000 0.689 77 V HN 0.390 nan 8.190 nan 0.000 0.461 78 Y N -0.353 119.946 120.300 -0.002 0.000 2.457 78 Y HA -0.053 4.497 4.550 -0.000 0.000 0.292 78 Y C 2.665 178.602 175.900 0.061 0.000 1.125 78 Y CA 0.656 58.787 58.100 0.051 0.000 1.254 78 Y CB 0.004 38.541 38.460 0.127 0.000 1.012 78 Y HN 0.110 nan 8.280 nan 0.000 0.555 79 R N 0.277 120.889 120.500 0.187 0.000 2.062 79 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 79 R C 1.573 177.918 176.300 0.074 0.000 1.125 79 R CA 1.092 57.268 56.100 0.126 0.000 0.966 79 R CB -0.054 30.305 30.300 0.098 0.000 0.861 79 R HN 0.233 nan 8.270 nan 0.000 0.433 80 R N -0.397 120.125 120.500 0.037 0.000 2.359 80 R HA 0.180 4.520 4.340 -0.000 0.000 0.231 80 R C -0.183 176.119 176.300 0.003 0.000 0.913 80 R CA 0.199 56.305 56.100 0.009 0.000 1.075 80 R CB 1.043 31.332 30.300 -0.018 0.000 1.087 80 R HN 0.009 nan 8.270 nan 0.000 0.515 81 T N -2.192 112.378 114.554 0.026 0.000 2.841 81 T HA 0.314 4.664 4.350 -0.000 0.000 0.296 81 T C 0.665 175.407 174.700 0.071 0.000 1.166 81 T CA -0.600 61.514 62.100 0.022 0.000 1.007 81 T CB 1.927 70.782 68.868 -0.021 0.000 1.253 81 T HN 0.131 nan 8.240 nan 0.000 0.511 82 G N 0.185 109.019 108.800 0.057 0.000 3.042 82 G HA2 0.445 4.405 3.960 -0.000 0.000 0.212 82 G HA3 0.445 4.405 3.960 -0.000 0.000 0.212 82 G C 0.672 175.639 174.900 0.111 0.000 1.166 82 G CA 0.267 45.412 45.100 0.075 0.000 0.767 82 G HN 1.017 nan 8.290 nan 0.000 0.546 83 A N 0.489 123.383 122.820 0.123 0.000 2.609 83 A HA 0.254 4.574 4.320 -0.000 0.000 0.232 83 A C 1.205 178.979 177.584 0.316 0.000 1.041 83 A CA 0.334 52.470 52.037 0.165 0.000 0.753 83 A CB 0.169 19.214 19.000 0.074 0.000 0.966 83 A HN 0.408 nan 8.150 nan 0.000 0.510 84 R N 0.742 121.392 120.500 0.249 0.000 2.535 84 R HA 0.456 4.796 4.340 -0.000 0.000 0.323 84 R C -0.150 176.288 176.300 0.229 0.000 0.979 84 R CA 0.750 56.969 56.100 0.198 0.000 1.120 84 R CB 0.547 30.902 30.300 0.091 0.000 1.306 84 R HN 0.945 nan 8.270 nan 0.000 0.540 85 A N 0.993 124.016 122.820 0.339 0.000 2.599 85 A HA 0.596 4.916 4.320 -0.000 0.000 0.294 85 A C -2.168 175.568 177.584 0.252 0.000 1.055 85 A CA -0.596 51.616 52.037 0.292 0.000 0.683 85 A CB 1.570 20.646 19.000 0.127 0.000 1.278 85 A HN 0.077 nan 8.150 nan 0.000 0.412 86 L N 1.248 122.626 121.223 0.258 0.000 2.505 86 L HA 0.730 5.070 4.340 -0.000 0.000 0.266 86 L C -1.622 175.377 176.870 0.215 0.000 0.954 86 L CA -0.269 54.641 54.840 0.117 0.000 0.852 86 L CB 2.234 44.230 42.059 -0.105 0.000 1.282 86 L HN 0.655 nan 8.230 nan 0.000 0.403 87 V N 3.672 123.667 119.914 0.134 0.000 2.487 87 V HA 0.444 4.564 4.120 -0.000 0.000 0.298 87 V C -1.180 174.955 176.094 0.068 0.000 1.028 87 V CA -0.621 61.781 62.300 0.171 0.000 0.860 87 V CB 1.545 33.406 31.823 0.063 0.000 0.991 87 V HN 0.803 nan 8.190 nan 0.000 0.427 88 H N 3.828 122.869 119.070 -0.049 0.000 2.685 88 H HA 0.827 5.383 4.556 -0.000 0.000 0.307 88 H C -0.273 174.880 175.328 -0.293 0.000 1.017 88 H CA 0.302 56.119 56.048 -0.384 0.000 1.237 88 H CB 1.175 30.678 29.762 -0.432 0.000 1.409 88 H HN 0.897 nan 8.280 nan 0.000 0.488 89 A N 3.503 125.920 122.820 -0.672 0.000 2.470 89 A HA 0.552 4.872 4.320 -0.000 0.000 0.271 89 A C -1.245 175.802 177.584 -0.895 0.000 1.269 89 A CA -0.829 50.849 52.037 -0.598 0.000 0.828 89 A CB 0.992 19.869 19.000 -0.205 0.000 1.374 89 A HN 0.861 nan 8.150 nan 0.000 0.454 90 H N 0.530 119.478 119.070 -0.203 0.000 2.348 90 H HA 0.346 4.902 4.556 -0.000 0.000 0.232 90 H C -2.600 172.683 175.328 -0.075 0.000 1.419 90 H CA -1.449 54.519 56.048 -0.134 0.000 1.416 90 H CB 0.213 29.911 29.762 -0.107 0.000 1.510 90 H HN 0.339 nan 8.280 nan 0.000 0.507 91 P HA -0.015 nan 4.420 nan 0.000 0.269 91 P C 0.915 178.216 177.300 0.002 0.000 1.263 91 P CA -0.164 62.922 63.100 -0.024 0.000 0.813 91 P CB 0.969 32.637 31.700 -0.054 0.000 0.868 92 R N 3.165 123.679 120.500 0.022 0.000 2.094 92 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 92 R C 1.115 177.437 176.300 0.035 0.000 1.137 92 R CA 1.619 57.743 56.100 0.041 0.000 0.943 92 R CB -1.515 28.809 30.300 0.039 0.000 0.850 92 R HN 0.177 nan 8.270 nan 0.000 0.433 93 V N 1.712 121.630 119.914 0.007 0.000 2.427 93 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 93 V C 2.821 178.908 176.094 -0.012 0.000 1.051 93 V CA 1.792 64.087 62.300 -0.008 0.000 1.048 93 V CB -0.697 31.092 31.823 -0.057 0.000 0.666 93 V HN 0.614 nan 8.190 nan 0.000 0.456 94 A N -0.215 122.589 122.820 -0.028 0.000 1.940 94 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 94 A C 2.372 179.921 177.584 -0.058 0.000 1.176 94 A CA 2.149 54.160 52.037 -0.043 0.000 0.631 94 A CB -0.560 18.409 19.000 -0.053 0.000 0.814 94 A HN 0.358 nan 8.150 nan 0.000 0.446 95 V N -0.396 119.487 119.914 -0.051 0.000 2.323 95 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 95 V C 3.046 179.059 176.094 -0.135 0.000 1.041 95 V CA 1.610 63.831 62.300 -0.131 0.000 1.025 95 V CB -1.260 30.540 31.823 -0.039 0.000 0.656 95 V HN 0.606 nan 8.190 nan 0.000 0.451 96 A N 0.313 123.203 122.820 0.116 0.000 1.903 96 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 96 A C 2.197 179.996 177.584 0.358 0.000 1.191 96 A CA 2.242 54.477 52.037 0.330 0.000 0.638 96 A CB -0.608 18.516 19.000 0.207 0.000 0.823 96 A HN 0.524 nan 8.150 nan 0.000 0.451 97 L N -1.134 120.189 121.223 0.168 0.000 2.072 97 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 97 L C 2.673 179.619 176.870 0.127 0.000 1.079 97 L CA 1.266 56.225 54.840 0.197 0.000 0.752 97 L CB -0.848 41.259 42.059 0.081 0.000 0.906 97 L HN 0.288 nan 8.230 nan 0.000 0.436 98 S N 0.155 115.807 115.700 -0.081 0.000 2.444 98 S HA -0.205 4.264 4.470 -0.000 0.000 0.244 98 S C 1.737 176.178 174.600 -0.266 0.000 1.025 98 S CA 1.567 59.647 58.200 -0.199 0.000 0.995 98 S CB -0.485 62.531 63.200 -0.307 0.000 0.781 98 S HN 0.288 nan 8.310 nan 0.000 0.496 99 F N 0.482 120.343 119.950 -0.148 0.000 2.186 99 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 99 F C 2.191 177.726 175.800 -0.441 0.000 1.090 99 F CA 1.305 59.091 58.000 -0.358 0.000 1.307 99 F CB -0.306 38.357 39.000 -0.562 0.000 1.019 99 F HN 0.359 nan 8.300 nan 0.000 0.489 100 H N -1.600 117.569 119.070 0.166 0.000 2.654 100 H HA 0.285 4.841 4.556 -0.000 0.000 0.264 100 H C 0.598 175.953 175.328 0.045 0.000 0.954 100 H CA -0.029 56.076 56.048 0.095 0.000 1.199 100 H CB 0.023 29.835 29.762 0.084 0.000 1.446 100 H HN 0.054 nan 8.280 nan 0.000 0.516 101 L N -0.477 120.819 121.223 0.122 0.000 2.416 101 L HA 0.339 4.679 4.340 -0.000 0.000 0.263 101 L C 0.583 177.460 176.870 0.011 0.000 1.065 101 L CA -0.315 54.560 54.840 0.059 0.000 0.798 101 L CB 1.463 43.546 42.059 0.040 0.000 1.267 101 L HN 0.043 nan 8.230 nan 0.000 0.467 102 S N -0.957 114.742 115.700 -0.001 0.000 2.687 102 S HA 0.320 4.790 4.470 -0.000 0.000 0.247 102 S C -0.136 174.444 174.600 -0.033 0.000 1.050 102 S CA -0.259 57.931 58.200 -0.017 0.000 1.063 102 S CB 0.570 63.766 63.200 -0.007 0.000 1.039 102 S HN 0.515 nan 8.310 nan 0.000 0.580 103 R N 0.292 120.770 120.500 -0.036 0.000 2.604 103 R HA 0.426 4.766 4.340 -0.000 0.000 0.261 103 R C -2.224 174.045 176.300 -0.052 0.000 1.080 103 R CA -0.651 55.412 56.100 -0.062 0.000 0.917 103 R CB 1.381 31.643 30.300 -0.064 0.000 1.252 103 R HN -0.000 nan 8.270 nan 0.000 0.456 104 L N 2.713 123.894 121.223 -0.069 0.000 2.313 104 L HA 0.505 4.845 4.340 -0.000 0.000 0.283 104 L C -0.694 176.137 176.870 -0.065 0.000 1.013 104 L CA -0.390 54.417 54.840 -0.055 0.000 0.816 104 L CB 1.283 43.310 42.059 -0.054 0.000 1.236 104 L HN 0.403 nan 8.230 nan 0.000 0.419 105 R N 4.844 125.312 120.500 -0.054 0.000 2.310 105 R HA 0.425 4.765 4.340 -0.000 0.000 0.316 105 R C -2.546 173.719 176.300 -0.058 0.000 1.004 105 R CA -1.998 54.068 56.100 -0.056 0.000 0.900 105 R CB 0.730 31.001 30.300 -0.049 0.000 1.152 105 R HN 0.364 nan 8.270 nan 0.000 0.513 106 P HA 0.002 nan 4.420 nan 0.000 0.264 106 P C 0.730 177.988 177.300 -0.071 0.000 1.183 106 P CA 0.094 63.160 63.100 -0.056 0.000 0.763 106 P CB 0.750 32.425 31.700 -0.043 0.000 0.807 107 L N 1.219 122.387 121.223 -0.091 0.000 2.477 107 L HA 0.069 4.409 4.340 -0.000 0.000 0.220 107 L C 0.958 177.773 176.870 -0.092 0.000 1.106 107 L CA 0.371 55.139 54.840 -0.121 0.000 0.851 107 L CB -0.385 41.548 42.059 -0.211 0.000 0.994 107 L HN 0.461 nan 8.230 nan 0.000 0.462 108 D N 0.065 120.424 120.400 -0.069 0.000 2.210 108 D HA 0.046 4.686 4.640 -0.000 0.000 0.249 108 D C 1.111 177.378 176.300 -0.054 0.000 1.062 108 D CA -0.522 53.445 54.000 -0.054 0.000 0.891 108 D CB 2.728 43.506 40.800 -0.037 0.000 1.186 108 D HN -0.171 nan 8.370 nan 0.000 0.432 109 L N 1.556 122.743 121.223 -0.059 0.000 2.021 109 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 109 L C 2.329 179.147 176.870 -0.086 0.000 1.074 109 L CA 2.030 56.824 54.840 -0.078 0.000 0.760 109 L CB -0.552 41.456 42.059 -0.084 0.000 0.889 109 L HN 0.678 nan 8.230 nan 0.000 0.433 110 E N -1.261 118.903 120.200 -0.061 0.000 2.110 110 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 110 E C 2.050 178.623 176.600 -0.045 0.000 0.988 110 E CA 1.004 57.375 56.400 -0.049 0.000 0.804 110 E CB -0.357 29.358 29.700 0.026 0.000 0.745 110 E HN 0.638 nan 8.360 nan 0.000 0.458 111 G N 0.504 109.291 108.800 -0.021 0.000 2.422 111 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 111 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 111 G C 1.064 175.947 174.900 -0.028 0.000 1.140 111 G CA 0.286 45.381 45.100 -0.009 0.000 0.775 111 G HN 0.287 nan 8.290 nan 0.000 0.545 112 Q N -0.321 119.451 119.800 -0.046 0.000 2.297 112 Q HA 0.175 4.515 4.340 -0.000 0.000 0.265 112 Q C 0.815 176.795 176.000 -0.032 0.000 0.904 112 Q CA -0.090 55.689 55.803 -0.041 0.000 0.969 112 Q CB 0.239 28.948 28.738 -0.048 0.000 1.115 112 Q HN 0.614 nan 8.270 nan 0.000 0.433 113 H N -1.572 117.343 119.070 -0.258 0.000 3.436 113 H HA 0.102 4.658 4.556 -0.000 0.000 0.244 113 H C 0.076 175.157 175.328 -0.411 0.000 1.009 113 H CA 0.503 56.291 56.048 -0.434 0.000 1.129 113 H CB 0.584 29.899 29.762 -0.745 0.000 1.473 113 H HN 0.179 nan 8.280 nan 0.000 0.510 114 Y N -0.603 119.633 120.300 -0.106 0.000 2.846 114 Y HA 0.332 4.882 4.550 -0.000 0.000 0.258 114 Y C 1.455 177.312 175.900 -0.071 0.000 1.077 114 Y CA -0.188 57.813 58.100 -0.165 0.000 1.270 114 Y CB 0.403 38.753 38.460 -0.183 0.000 1.476 114 Y HN -0.078 nan 8.280 nan 0.000 0.460 115 L N 1.679 122.979 121.223 0.127 0.000 2.718 115 L HA 0.045 4.385 4.340 -0.000 0.000 0.242 115 L C 1.160 178.034 176.870 0.006 0.000 1.203 115 L CA 0.276 55.145 54.840 0.049 0.000 1.011 115 L CB -0.545 41.532 42.059 0.030 0.000 1.250 115 L HN 0.287 nan 8.230 nan 0.000 0.437 116 K N 1.158 121.568 120.400 0.016 0.000 2.250 116 K HA -0.277 4.043 4.320 -0.000 0.000 0.217 116 K C 0.844 177.425 176.600 -0.031 0.000 1.010 116 K CA 1.997 58.285 56.287 0.002 0.000 0.937 116 K CB -0.153 32.368 32.500 0.035 0.000 0.892 116 K HN 0.406 nan 8.250 nan 0.000 0.481 117 E N -0.324 119.833 120.200 -0.071 0.000 2.321 117 E HA 0.257 4.607 4.350 -0.000 0.000 0.281 117 E C -1.807 174.627 176.600 -0.277 0.000 0.910 117 E CA -0.544 55.755 56.400 -0.168 0.000 0.770 117 E CB 1.985 31.567 29.700 -0.197 0.000 1.225 117 E HN -0.093 nan 8.360 nan 0.000 0.417 118 V N 6.443 126.234 119.914 -0.205 0.000 2.275 118 V HA 0.374 4.494 4.120 -0.000 0.000 0.272 118 V C -2.022 173.970 176.094 -0.170 0.000 1.028 118 V CA -1.519 60.676 62.300 -0.175 0.000 0.810 118 V CB 0.749 32.518 31.823 -0.090 0.000 1.043 118 V HN 0.612 nan 8.190 nan 0.000 0.453 119 P HA 0.154 nan 4.420 nan 0.000 0.270 119 P C -0.687 176.572 177.300 -0.069 0.000 1.223 119 P CA 0.035 63.059 63.100 -0.127 0.000 0.785 119 P CB 1.590 33.242 31.700 -0.079 0.000 0.923 120 V N 3.099 122.979 119.914 -0.057 0.000 2.340 120 V HA 0.207 4.327 4.120 -0.000 0.000 0.277 120 V C 0.526 176.587 176.094 -0.055 0.000 1.017 120 V CA -0.631 61.635 62.300 -0.056 0.000 0.820 120 V CB 0.738 32.520 31.823 -0.068 0.000 1.028 120 V HN 0.364 nan 8.190 nan 0.000 0.436 121 L N 3.392 124.582 121.223 -0.056 0.000 2.461 121 L HA 0.627 4.967 4.340 -0.000 0.000 0.272 121 L C 0.716 177.538 176.870 -0.079 0.000 1.197 121 L CA 0.202 55.002 54.840 -0.066 0.000 0.836 121 L CB 0.446 42.454 42.059 -0.084 0.000 1.105 121 L HN 0.673 nan 8.230 nan 0.000 0.477 122 A N 3.382 126.158 122.820 -0.072 0.000 2.342 122 A HA 0.656 4.976 4.320 -0.000 0.000 0.323 122 A C -1.271 176.265 177.584 -0.081 0.000 1.125 122 A CA -1.293 50.697 52.037 -0.078 0.000 0.785 122 A CB 0.792 19.762 19.000 -0.050 0.000 1.221 122 A HN 0.694 nan 8.150 nan 0.000 0.463 123 P HA -0.129 nan 4.420 nan 0.000 0.209 123 P C 0.115 177.390 177.300 -0.041 0.000 1.167 123 P CA 1.486 64.534 63.100 -0.087 0.000 0.941 123 P CB 0.123 31.764 31.700 -0.098 0.000 0.787 129 T N -2.157 112.444 114.554 0.078 0.000 2.701 129 T HA 0.309 4.659 4.350 -0.000 0.000 0.303 129 T C 0.768 175.481 174.700 0.021 0.000 1.030 129 T CA 0.410 62.539 62.100 0.048 0.000 1.010 129 T CB 0.715 69.609 68.868 0.045 0.000 1.007 129 T HN 0.127 nan 8.240 nan 0.000 0.532 130 E N 0.590 120.800 120.200 0.016 0.000 2.347 130 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 130 E C 2.573 179.164 176.600 -0.015 0.000 1.008 130 E CA 1.206 57.608 56.400 0.003 0.000 0.852 130 E CB -0.306 29.400 29.700 0.011 0.000 0.783 130 E HN 0.912 nan 8.360 nan 0.000 0.505 131 E N 0.809 121.003 120.200 -0.010 0.000 2.046 131 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 131 E C 2.004 178.578 176.600 -0.043 0.000 0.982 131 E CA 1.106 57.494 56.400 -0.021 0.000 0.800 131 E CB -0.577 29.117 29.700 -0.010 0.000 0.756 131 E HN 0.259 nan 8.360 nan 0.000 0.449 132 A N 0.739 123.537 122.820 -0.036 0.000 1.969 132 A HA 0.335 4.655 4.320 -0.000 0.000 0.218 132 A C 2.739 180.235 177.584 -0.146 0.000 1.169 132 A CA 2.049 54.044 52.037 -0.069 0.000 0.635 132 A CB -0.520 18.479 19.000 -0.002 0.000 0.810 132 A HN 0.862 nan 8.150 nan 0.000 0.445 133 A N -0.399 122.349 122.820 -0.119 0.000 1.855 133 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 133 A C 2.099 179.583 177.584 -0.167 0.000 1.191 133 A CA 1.569 53.506 52.037 -0.166 0.000 0.613 133 A CB -0.664 18.281 19.000 -0.091 0.000 0.829 133 A HN 0.539 nan 8.150 nan 0.000 0.442 134 L N -0.374 120.785 121.223 -0.107 0.000 2.042 134 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 134 L C 2.684 179.487 176.870 -0.111 0.000 1.076 134 L CA 2.337 57.122 54.840 -0.090 0.000 0.749 134 L CB -0.459 41.566 42.059 -0.057 0.000 0.893 134 L HN 0.344 nan 8.230 nan 0.000 0.432 135 S N -1.822 113.807 115.700 -0.118 0.000 2.402 135 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 135 S C 1.863 176.359 174.600 -0.174 0.000 1.021 135 S CA 1.187 59.315 58.200 -0.121 0.000 0.974 135 S CB -0.146 62.992 63.200 -0.104 0.000 0.800 135 S HN 0.294 nan 8.310 nan 0.000 0.484 136 V N 1.628 121.380 119.914 -0.270 0.000 2.488 136 V HA -0.010 4.110 4.120 -0.000 0.000 0.246 136 V C 2.659 178.559 176.094 -0.322 0.000 1.046 136 V CA 1.458 63.511 62.300 -0.411 0.000 1.053 136 V CB -1.002 30.343 31.823 -0.797 0.000 0.679 136 V HN 0.544 nan 8.190 nan 0.000 0.458 137 A N -0.390 122.274 122.820 -0.260 0.000 1.898 137 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 137 A C 2.188 179.685 177.584 -0.144 0.000 1.181 137 A CA 1.805 53.721 52.037 -0.201 0.000 0.620 137 A CB -0.364 18.541 19.000 -0.157 0.000 0.819 137 A HN 0.596 nan 8.150 nan 0.000 0.442 138 E N -0.473 119.654 120.200 -0.121 0.000 2.072 138 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 138 E C 2.303 178.845 176.600 -0.097 0.000 0.982 138 E CA 0.704 57.047 56.400 -0.095 0.000 0.803 138 E CB -0.236 29.419 29.700 -0.075 0.000 0.755 138 E HN 0.588 nan 8.360 nan 0.000 0.453 139 A N 1.166 123.932 122.820 -0.089 0.000 1.978 139 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 139 A C 1.958 179.519 177.584 -0.039 0.000 1.170 139 A CA 0.948 52.964 52.037 -0.035 0.000 0.636 139 A CB -0.458 18.525 19.000 -0.027 0.000 0.810 139 A HN 0.156 nan 8.150 nan 0.000 0.448 140 L N -1.352 119.817 121.223 -0.090 0.000 2.660 140 L HA 0.122 4.462 4.340 -0.000 0.000 0.238 140 L C 2.283 179.100 176.870 -0.088 0.000 1.161 140 L CA 0.084 54.877 54.840 -0.079 0.000 0.937 140 L CB -0.221 41.765 42.059 -0.122 0.000 1.122 140 L HN 0.366 nan 8.230 nan 0.000 0.435 141 R N -0.211 120.219 120.500 -0.116 0.000 2.175 141 R HA 0.042 4.382 4.340 -0.000 0.000 0.202 141 R C 1.182 177.386 176.300 -0.159 0.000 1.018 141 R CA 0.620 56.652 56.100 -0.114 0.000 1.029 141 R CB 0.458 30.696 30.300 -0.104 0.000 0.959 141 R HN 0.326 nan 8.270 nan 0.000 0.480 142 E N -0.916 119.104 120.200 -0.300 0.000 2.562 142 E HA 0.111 4.461 4.350 -0.000 0.000 0.214 142 E C -0.758 175.492 176.600 -0.584 0.000 0.979 142 E CA -0.050 56.086 56.400 -0.441 0.000 1.002 142 E CB 0.833 30.210 29.700 -0.540 0.000 1.048 142 E HN 0.227 nan 8.360 nan 0.000 0.488 143 H N -0.738 118.317 119.070 -0.025 0.000 2.961 143 H HA 0.372 4.928 4.556 -0.000 0.000 0.371 143 H C 0.393 175.708 175.328 -0.022 0.000 1.190 143 H CA -0.682 55.354 56.048 -0.020 0.000 1.138 143 H CB 1.203 30.952 29.762 -0.023 0.000 1.816 143 H HN -0.097 nan 8.280 nan 0.000 0.551 144 R N 0.250 120.821 120.500 0.118 0.000 2.317 144 R HA 0.493 4.833 4.340 -0.000 0.000 0.208 144 R C 0.035 176.359 176.300 0.039 0.000 0.914 144 R CA 0.153 56.282 56.100 0.049 0.000 1.060 144 R CB 0.744 31.059 30.300 0.026 0.000 1.015 144 R HN 0.524 nan 8.270 nan 0.000 0.498 145 A N 0.383 123.240 122.820 0.061 0.000 2.612 145 A HA 0.589 4.909 4.320 -0.000 0.000 0.293 145 A C -1.217 176.400 177.584 0.055 0.000 1.075 145 A CA -0.780 51.287 52.037 0.050 0.000 0.680 145 A CB 1.281 20.291 19.000 0.018 0.000 1.279 145 A HN 0.312 nan 8.150 nan 0.000 0.411 146 C N 0.018 119.369 119.300 0.084 0.000 3.171 146 C HA 0.805 5.265 4.460 -0.000 0.000 0.336 146 C C -1.257 173.803 174.990 0.117 0.000 1.198 146 C CA -0.843 58.214 59.018 0.065 0.000 1.319 146 C CB -0.102 27.660 27.740 0.037 0.000 1.682 146 C HN 0.965 nan 8.230 nan 0.000 0.497 147 L N 2.030 123.281 121.223 0.048 0.000 2.322 147 L HA 0.675 5.015 4.340 -0.000 0.000 0.279 147 L C -0.500 176.396 176.870 0.044 0.000 1.036 147 L CA -0.621 54.242 54.840 0.039 0.000 0.807 147 L CB 1.630 43.665 42.059 -0.040 0.000 1.226 147 L HN 0.676 nan 8.230 nan 0.000 0.433 148 L N 4.341 125.615 121.223 0.085 0.000 2.337 148 L HA 0.370 4.710 4.340 -0.000 0.000 0.269 148 L C 0.187 177.012 176.870 -0.075 0.000 1.018 148 L CA -0.354 54.511 54.840 0.041 0.000 0.876 148 L CB 0.815 43.007 42.059 0.222 0.000 1.236 148 L HN 0.501 nan 8.230 nan 0.000 0.436 149 R N 3.728 124.127 120.500 -0.168 0.000 2.560 149 R HA 0.133 4.473 4.340 -0.000 0.000 0.296 149 R C 1.234 177.372 176.300 -0.270 0.000 0.873 149 R CA 1.636 57.567 56.100 -0.282 0.000 1.140 149 R CB -0.041 30.136 30.300 -0.205 0.000 0.875 149 R HN 1.034 nan 8.270 nan 0.000 0.419 150 G N 2.541 111.093 108.800 -0.414 0.000 2.498 150 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.229 150 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.229 150 G C 0.631 175.652 174.900 0.201 0.000 1.156 150 G CA 0.456 45.544 45.100 -0.019 0.000 0.680 150 G HN 0.804 nan 8.290 nan 0.000 0.512 151 H N 0.292 119.401 119.070 0.065 0.000 3.004 151 H HA 0.437 4.993 4.556 -0.000 0.000 0.163 151 H C 1.863 177.305 175.328 0.191 0.000 1.478 151 H CA -0.052 56.107 56.048 0.185 0.000 1.541 151 H CB -0.014 29.881 29.762 0.222 0.000 1.434 151 H HN 0.606 nan 8.280 nan 0.000 0.759 152 G N -0.854 108.116 108.800 0.283 0.000 3.356 152 G HA2 0.589 4.549 3.960 -0.000 0.000 0.178 152 G HA3 0.589 4.549 3.960 -0.000 0.000 0.178 152 G C -1.374 173.481 174.900 -0.075 0.000 1.130 152 G CA 0.101 45.137 45.100 -0.107 0.000 0.800 152 G HN 0.708 nan 8.290 nan 0.000 0.669 153 A N -1.382 121.290 122.820 -0.246 0.000 2.515 153 A HA 0.807 5.127 4.320 -0.000 0.000 0.296 153 A C -2.053 175.380 177.584 -0.253 0.000 1.094 153 A CA -0.552 51.425 52.037 -0.100 0.000 0.718 153 A CB 1.396 20.336 19.000 -0.100 0.000 1.307 153 A HN 0.472 nan 8.150 nan 0.000 0.408 154 F N 0.376 120.326 119.950 -0.000 0.000 2.518 154 F HA 0.670 5.197 4.527 -0.000 0.000 0.323 154 F C 0.480 176.249 175.800 -0.052 0.000 1.129 154 F CA -0.263 57.721 58.000 -0.026 0.000 0.920 154 F CB 2.400 41.339 39.000 -0.101 0.000 1.160 154 F HN 0.757 nan 8.300 nan 0.000 0.440 155 A N 3.206 126.071 122.820 0.075 0.000 2.343 155 A HA 0.834 5.154 4.320 -0.000 0.000 0.316 155 A C -1.138 176.456 177.584 0.017 0.000 1.104 155 A CA -0.696 51.355 52.037 0.024 0.000 0.768 155 A CB 1.093 20.076 19.000 -0.027 0.000 1.213 155 A HN 0.520 nan 8.150 nan 0.000 0.456 156 V N 1.332 121.247 119.914 0.002 0.000 2.716 156 V HA 0.792 4.912 4.120 -0.000 0.000 0.304 156 V C 0.911 177.001 176.094 -0.008 0.000 1.053 156 V CA 0.194 62.493 62.300 -0.003 0.000 0.984 156 V CB 1.937 33.752 31.823 -0.013 0.000 1.021 156 V HN 1.180 nan 8.190 nan 0.000 0.467 157 G N 1.538 110.350 108.800 0.019 0.000 2.533 157 G HA2 0.657 4.617 3.960 -0.000 0.000 0.304 157 G HA3 0.657 4.617 3.960 -0.000 0.000 0.304 157 G C -0.548 174.369 174.900 0.029 0.000 1.263 157 G CA -0.443 44.659 45.100 0.003 0.000 0.964 157 G HN 0.633 nan 8.290 nan 0.000 0.479 158 L N -0.414 120.814 121.223 0.008 0.000 3.327 158 L HA 0.294 4.634 4.340 -0.000 0.000 0.299 158 L C 0.742 177.622 176.870 0.017 0.000 1.201 158 L CA -0.410 54.443 54.840 0.023 0.000 1.059 158 L CB 0.274 42.340 42.059 0.011 0.000 1.488 158 L HN 0.227 nan 8.230 nan 0.000 0.609 159 K N 1.336 121.739 120.400 0.004 0.000 2.402 159 K HA -0.119 4.201 4.320 -0.000 0.000 0.265 159 K C 1.265 177.875 176.600 0.017 0.000 0.978 159 K CA 0.471 56.761 56.287 0.005 0.000 0.913 159 K CB 0.414 32.912 32.500 -0.003 0.000 0.954 159 K HN 0.072 nan 8.250 nan 0.000 0.511 160 E N 0.582 120.791 120.200 0.016 0.000 2.216 160 E HA -0.039 4.311 4.350 -0.000 0.000 0.192 160 E C -0.434 176.179 176.600 0.022 0.000 0.988 160 E CA 0.349 56.761 56.400 0.019 0.000 0.834 160 E CB 0.246 29.956 29.700 0.017 0.000 0.772 160 E HN 0.550 nan 8.360 nan 0.000 0.479 161 A N 2.025 124.857 122.820 0.020 0.000 2.269 161 A HA 0.254 4.574 4.320 -0.000 0.000 0.302 161 A C -1.671 175.930 177.584 0.029 0.000 1.266 161 A CA -1.469 50.583 52.037 0.025 0.000 0.894 161 A CB 0.520 19.533 19.000 0.022 0.000 1.147 161 A HN 0.096 nan 8.150 nan 0.000 0.537 162 P HA -0.314 nan 4.420 nan 0.000 0.218 162 P C 0.868 178.190 177.300 0.036 0.000 1.154 162 P CA 2.125 65.257 63.100 0.053 0.000 0.872 162 P CB 0.099 31.848 31.700 0.082 0.000 0.790 163 E N 0.077 120.299 120.200 0.038 0.000 2.118 163 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 163 E C 1.965 178.556 176.600 -0.015 0.000 0.992 163 E CA 0.869 57.276 56.400 0.012 0.000 0.804 163 E CB -0.614 29.105 29.700 0.032 0.000 0.741 163 E HN 0.356 nan 8.360 nan 0.000 0.458 164 E N 1.256 121.454 120.200 -0.003 0.000 2.046 164 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 164 E C 2.331 178.920 176.600 -0.018 0.000 0.982 164 E CA 1.007 57.401 56.400 -0.010 0.000 0.800 164 E CB -0.329 29.369 29.700 -0.004 0.000 0.756 164 E HN 0.335 nan 8.360 nan 0.000 0.449 165 A N 1.845 124.662 122.820 -0.006 0.000 1.917 165 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 165 A C 2.281 179.859 177.584 -0.010 0.000 1.182 165 A CA 1.512 53.550 52.037 0.001 0.000 0.633 165 A CB -0.711 18.311 19.000 0.036 0.000 0.819 165 A HN 0.214 nan 8.150 nan 0.000 0.448 166 L N -0.215 120.988 121.223 -0.032 0.000 1.976 166 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 166 L C 2.398 179.235 176.870 -0.055 0.000 1.071 166 L CA 1.829 56.622 54.840 -0.079 0.000 0.746 166 L CB -0.599 41.334 42.059 -0.211 0.000 0.890 166 L HN 0.427 nan 8.230 nan 0.000 0.432 167 L N -0.454 120.743 121.223 -0.043 0.000 2.043 167 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 167 L C 2.627 179.514 176.870 0.029 0.000 1.075 167 L CA 1.948 56.816 54.840 0.046 0.000 0.752 167 L CB -0.752 41.319 42.059 0.019 0.000 0.891 167 L HN 0.499 nan 8.230 nan 0.000 0.432 168 E N 0.205 120.381 120.200 -0.041 0.000 2.110 168 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 168 E C 2.163 178.690 176.600 -0.122 0.000 0.988 168 E CA 1.182 57.518 56.400 -0.106 0.000 0.804 168 E CB 0.073 29.713 29.700 -0.100 0.000 0.745 168 E HN 0.485 nan 8.360 nan 0.000 0.458 169 A N 0.630 123.413 122.820 -0.063 0.000 1.854 169 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 169 A C 2.070 179.614 177.584 -0.066 0.000 1.192 169 A CA 1.297 53.301 52.037 -0.055 0.000 0.611 169 A CB -1.136 17.863 19.000 -0.002 0.000 0.832 169 A HN 0.613 nan 8.150 nan 0.000 0.442 170 Y N 0.851 121.055 120.300 -0.161 0.000 2.102 170 Y HA -0.239 4.311 4.550 0.000 0.000 0.280 170 Y C 2.278 178.090 175.900 -0.146 0.000 1.178 170 Y CA 1.909 59.896 58.100 -0.189 0.000 1.146 170 Y CB -0.691 37.620 38.460 -0.249 0.000 0.968 170 Y HN 0.217 nan 8.280 nan 0.000 0.504 171 G N 0.823 109.249 108.800 -0.623 0.000 2.418 171 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 171 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 171 G C 1.627 176.287 174.900 -0.400 0.000 1.158 171 G CA 1.158 45.861 45.100 -0.662 0.000 0.771 171 G HN 0.491 nan 8.290 nan 0.000 0.545 172 L N -0.535 120.518 121.223 -0.284 0.000 2.131 172 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 172 L C 2.819 179.596 176.870 -0.156 0.000 1.092 172 L CA 1.134 55.857 54.840 -0.194 0.000 0.759 172 L CB -0.283 41.683 42.059 -0.155 0.000 0.903 172 L HN 0.261 nan 8.230 nan 0.000 0.435 173 M N -0.538 118.954 119.600 -0.180 0.000 2.117 173 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 173 M C 2.230 178.437 176.300 -0.155 0.000 1.065 173 M CA 1.980 57.195 55.300 -0.141 0.000 1.114 173 M CB -0.584 31.946 32.600 -0.116 0.000 1.361 173 M HN -0.002 nan 8.290 nan 0.000 0.408 174 T N -0.143 114.260 114.554 -0.251 0.000 2.746 174 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 174 T C 1.579 176.199 174.700 -0.134 0.000 1.039 174 T CA 2.053 64.019 62.100 -0.225 0.000 1.142 174 T CB -0.339 68.293 68.868 -0.393 0.000 0.866 174 T HN 0.515 nan 8.240 nan 0.000 0.444 175 T N 2.203 116.685 114.554 -0.120 0.000 2.821 175 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 175 T C 1.820 176.500 174.700 -0.033 0.000 1.046 175 T CA 0.818 62.892 62.100 -0.044 0.000 1.139 175 T CB -0.375 68.502 68.868 0.014 0.000 0.871 175 T HN 0.154 nan 8.240 nan 0.000 0.454 176 L N 1.448 122.642 121.223 -0.048 0.000 2.017 176 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 176 L C 2.366 179.208 176.870 -0.047 0.000 1.073 176 L CA 1.836 56.650 54.840 -0.043 0.000 0.745 176 L CB -0.602 41.427 42.059 -0.051 0.000 0.894 176 L HN 0.018 nan 8.230 nan 0.000 0.432 177 E N -0.157 120.011 120.200 -0.053 0.000 2.153 177 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 177 E C 2.061 178.638 176.600 -0.038 0.000 0.988 177 E CA 1.203 57.575 56.400 -0.047 0.000 0.811 177 E CB -0.003 29.671 29.700 -0.044 0.000 0.746 177 E HN 0.693 nan 8.360 nan 0.000 0.466 178 E N 0.183 120.364 120.200 -0.031 0.000 2.031 178 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 178 E C 2.097 178.686 176.600 -0.018 0.000 0.994 178 E CA 1.346 57.739 56.400 -0.012 0.000 0.800 178 E CB 0.085 29.780 29.700 -0.009 0.000 0.752 178 E HN 0.002 nan 8.360 nan 0.000 0.447 179 S N 0.274 115.958 115.700 -0.028 0.000 2.359 179 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 179 S C 2.018 176.584 174.600 -0.056 0.000 1.035 179 S CA 1.110 59.289 58.200 -0.036 0.000 1.018 179 S CB -0.326 62.854 63.200 -0.034 0.000 0.876 179 S HN 0.497 nan 8.310 nan 0.000 0.448 180 A N 1.162 123.943 122.820 -0.064 0.000 1.933 180 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 180 A C 2.102 179.600 177.584 -0.144 0.000 1.175 180 A CA 1.398 53.387 52.037 -0.081 0.000 0.628 180 A CB -0.539 18.421 19.000 -0.067 0.000 0.814 180 A HN 0.569 nan 8.150 nan 0.000 0.444 181 Q N -0.530 119.169 119.800 -0.168 0.000 2.046 181 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 181 Q C 2.101 177.890 176.000 -0.352 0.000 0.975 181 Q CA 1.341 56.928 55.803 -0.360 0.000 0.836 181 Q CB -0.296 28.347 28.738 -0.159 0.000 0.896 181 Q HN 0.708 nan 8.270 nan 0.000 0.428 182 I N 0.910 121.434 120.570 -0.076 0.000 2.208 182 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 182 I C 2.321 178.447 176.117 0.014 0.000 1.097 182 I CA 1.160 62.480 61.300 0.034 0.000 1.363 182 I CB -0.466 37.546 38.000 0.019 0.000 1.051 182 I HN 0.241 nan 8.210 nan 0.000 0.413 183 L N 0.036 121.232 121.223 -0.046 0.000 1.955 183 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 183 L C 2.656 179.525 176.870 -0.001 0.000 1.072 183 L CA 1.155 55.985 54.840 -0.017 0.000 0.755 183 L CB -0.713 41.322 42.059 -0.040 0.000 0.888 183 L HN 0.222 nan 8.230 nan 0.000 0.432 184 L N -0.549 120.596 121.223 -0.129 0.000 1.991 184 L HA -0.326 4.014 4.340 -0.000 0.000 0.221 184 L C 2.429 179.263 176.870 -0.059 0.000 1.079 184 L CA 2.089 56.832 54.840 -0.162 0.000 0.778 184 L CB -0.889 40.965 42.059 -0.343 0.000 0.893 184 L HN 0.175 nan 8.230 nan 0.000 0.437 185 Y N -1.679 118.669 120.300 0.080 0.000 2.145 185 Y HA -0.305 4.245 4.550 -0.000 0.000 0.286 185 Y C 2.807 178.782 175.900 0.124 0.000 1.145 185 Y CA 1.418 59.566 58.100 0.080 0.000 1.148 185 Y CB -0.747 37.729 38.460 0.026 0.000 0.981 185 Y HN 0.425 nan 8.280 nan 0.000 0.507 186 H N 1.320 120.491 119.070 0.169 0.000 2.289 186 H HA -0.251 4.305 4.556 -0.000 0.000 0.294 186 H C 2.462 177.905 175.328 0.192 0.000 1.095 186 H CA 2.321 58.454 56.048 0.141 0.000 1.256 186 H CB -0.135 29.672 29.762 0.076 0.000 1.359 186 H HN 0.264 nan 8.280 nan 0.000 0.487 187 R N 0.340 120.965 120.500 0.209 0.000 2.073 187 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 187 R C 2.957 179.311 176.300 0.089 0.000 1.134 187 R CA 1.391 57.563 56.100 0.120 0.000 0.952 187 R CB -0.264 30.106 30.300 0.117 0.000 0.850 187 R HN 0.335 nan 8.270 nan 0.000 0.433 188 L N -0.201 121.099 121.223 0.129 0.000 2.187 188 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 188 L C 2.339 179.298 176.870 0.148 0.000 1.100 188 L CA 1.242 56.157 54.840 0.124 0.000 0.765 188 L CB -0.625 41.533 42.059 0.164 0.000 0.904 188 L HN 0.530 nan 8.230 nan 0.000 0.437 189 W N 1.252 122.535 121.300 -0.027 0.000 2.539 189 W HA -0.191 4.469 4.660 0.000 0.000 0.315 189 W C 2.445 178.903 176.519 -0.102 0.000 1.148 189 W CA 1.362 58.673 57.345 -0.058 0.000 1.403 189 W CB -0.465 28.959 29.460 -0.060 0.000 1.168 189 W HN 0.186 nan 8.180 nan 0.000 0.489 190 Q N 0.395 120.215 119.800 0.033 0.000 2.248 190 Q HA -0.142 4.198 4.340 -0.000 0.000 0.208 190 Q C 2.047 177.964 176.000 -0.139 0.000 0.984 190 Q CA 2.378 58.108 55.803 -0.122 0.000 0.875 190 Q CB -0.696 27.936 28.738 -0.176 0.000 0.910 190 Q HN 0.314 nan 8.270 nan 0.000 0.433 191 G N -0.450 108.298 108.800 -0.087 0.000 2.453 191 G HA2 0.038 3.998 3.960 -0.000 0.000 0.215 191 G HA3 0.038 3.998 3.960 -0.000 0.000 0.215 191 G C 1.221 176.067 174.900 -0.090 0.000 1.147 191 G CA 0.452 45.511 45.100 -0.069 0.000 0.802 191 G HN 0.434 nan 8.290 nan 0.000 0.535 192 A N 0.180 122.931 122.820 -0.114 0.000 2.267 192 A HA 0.586 4.906 4.320 -0.000 0.000 0.213 192 A C 1.667 179.139 177.584 -0.188 0.000 1.192 192 A CA 0.921 52.887 52.037 -0.118 0.000 0.851 192 A CB -0.112 18.843 19.000 -0.075 0.000 0.881 192 A HN 0.473 nan 8.150 nan 0.000 0.494 193 G N 0.400 109.021 108.800 -0.298 0.000 2.624 193 G HA2 0.448 4.408 3.960 -0.000 0.000 0.217 193 G HA3 0.448 4.408 3.960 -0.000 0.000 0.217 193 G C -1.629 173.132 174.900 -0.232 0.000 1.506 193 G CA -0.562 44.321 45.100 -0.361 0.000 1.072 193 G HN 0.324 nan 8.290 nan 0.000 0.568 194 P HA 0.000 nan 4.420 nan 0.000 0.216 194 P CA 0.000 63.019 63.100 -0.136 0.000 0.800 194 P CB 0.000 31.629 31.700 -0.119 0.000 0.726