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 2r3u_1_A DATA FIRST_RESID 42 DATA SEQUENCE MTPASYNLAV RRAAPAVVNV YNRGLNXXXX NQLEIRTLGS GVIMDQRGYI DATA SEQUENCE ITNKHVINDA DQIIVALQDG RVFEALLVGS DSLTDLAVLK INATGGLPTI DATA SEQUENCE PINARRVPHI GDVVLAIGNP YNLGQTITQG IISATGRIGL NPTGRQNFLQ DATA SEQUENCE TDASINHGNS GGALVNSLGE LMGINTLSFD KXXXXETPEG IGFAIPFQLA DATA SEQUENCE TKIMDKLIRD 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 42 M HA 0.000 nan 4.480 nan 0.000 0.227 42 M C 0.000 176.290 176.300 -0.017 0.000 1.140 42 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 42 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 43 T N -0.836 113.705 114.554 -0.022 0.000 2.856 43 T HA 0.818 5.168 4.350 0.000 0.000 0.283 43 T C -2.609 172.069 174.700 -0.037 0.000 1.008 43 T CA -1.386 60.698 62.100 -0.027 0.000 0.997 43 T CB 0.745 69.597 68.868 -0.027 0.000 0.992 43 T HN 0.366 nan 8.240 nan 0.000 0.454 44 P HA 0.492 nan 4.420 nan 0.000 0.271 44 P C -0.458 176.791 177.300 -0.085 0.000 1.218 44 P CA -0.587 62.480 63.100 -0.054 0.000 0.780 44 P CB 0.154 31.826 31.700 -0.047 0.000 0.901 45 A N 1.591 124.348 122.820 -0.106 0.000 2.477 45 A HA 0.473 4.794 4.320 0.000 0.000 0.246 45 A C 0.388 177.825 177.584 -0.245 0.000 1.078 45 A CA 0.417 52.349 52.037 -0.177 0.000 0.770 45 A CB -0.259 18.639 19.000 -0.170 0.000 1.011 45 A HN 0.483 nan 8.150 nan 0.000 0.494 46 S N 0.788 116.276 115.700 -0.355 0.000 2.547 46 S HA 0.573 5.043 4.470 0.000 0.000 0.270 46 S C -1.150 173.181 174.600 -0.448 0.000 1.150 46 S CA -0.469 57.526 58.200 -0.343 0.000 0.850 46 S CB 0.700 63.815 63.200 -0.141 0.000 1.118 46 S HN 0.558 nan 8.310 nan 0.000 0.461 47 Y N 2.654 122.954 120.300 0.000 0.000 2.736 47 Y HA 0.376 4.926 4.550 -0.000 0.000 0.293 47 Y C 1.776 177.675 175.900 -0.001 0.000 1.062 47 Y CA -0.439 57.660 58.100 -0.001 0.000 1.247 47 Y CB 0.239 38.699 38.460 -0.001 0.000 1.200 47 Y HN 0.734 nan 8.280 nan 0.000 0.552 48 N N 0.614 119.359 118.700 0.076 0.000 2.331 48 N HA -0.143 4.597 4.740 0.000 0.000 0.180 48 N C 1.868 177.406 175.510 0.047 0.000 1.019 48 N CA 0.672 53.752 53.050 0.050 0.000 0.881 48 N CB 0.176 38.672 38.487 0.015 0.000 0.972 48 N HN 0.462 nan 8.380 nan 0.000 0.435 49 L N 1.348 122.600 121.223 0.049 0.000 2.141 49 L HA 0.027 4.367 4.340 0.000 0.000 0.209 49 L C 2.215 179.109 176.870 0.039 0.000 1.094 49 L CA 1.495 56.357 54.840 0.037 0.000 0.763 49 L CB -0.682 41.398 42.059 0.035 0.000 0.908 49 L HN 0.148 nan 8.230 nan 0.000 0.437 50 A N -1.375 121.481 122.820 0.060 0.000 1.898 50 A HA -0.046 4.274 4.320 0.000 0.000 0.214 50 A C 2.213 179.813 177.584 0.027 0.000 1.183 50 A CA 1.440 53.499 52.037 0.037 0.000 0.622 50 A CB -0.917 18.108 19.000 0.041 0.000 0.824 50 A HN 0.238 nan 8.150 nan 0.000 0.444 51 V N 0.300 120.240 119.914 0.043 0.000 2.392 51 V HA -0.280 3.840 4.120 0.000 0.000 0.249 51 V C 2.623 178.731 176.094 0.023 0.000 1.059 51 V CA 2.293 64.612 62.300 0.033 0.000 1.051 51 V CB -0.816 31.034 31.823 0.044 0.000 0.658 51 V HN 0.514 nan 8.190 nan 0.000 0.455 52 R N -0.480 120.033 120.500 0.022 0.000 2.115 52 R HA -0.040 4.300 4.340 0.000 0.000 0.226 52 R C 2.458 178.764 176.300 0.010 0.000 1.100 52 R CA 1.042 57.152 56.100 0.016 0.000 0.980 52 R CB -0.194 30.115 30.300 0.015 0.000 0.875 52 R HN 0.499 nan 8.270 nan 0.000 0.445 53 R N -0.597 119.907 120.500 0.007 0.000 2.161 53 R HA 0.110 4.450 4.340 0.000 0.000 0.213 53 R C 1.792 178.088 176.300 -0.006 0.000 1.055 53 R CA 1.057 57.157 56.100 -0.001 0.000 0.996 53 R CB 0.209 30.505 30.300 -0.006 0.000 0.901 53 R HN 0.126 nan 8.270 nan 0.000 0.456 54 A N 0.516 123.333 122.820 -0.004 0.000 2.026 54 A HA 0.331 4.651 4.320 0.000 0.000 0.201 54 A C 2.166 179.750 177.584 -0.000 0.000 1.318 54 A CA 0.497 52.529 52.037 -0.008 0.000 0.857 54 A CB -0.227 18.762 19.000 -0.017 0.000 0.939 54 A HN 0.211 nan 8.150 nan 0.000 0.476 55 A N 1.148 123.972 122.820 0.007 0.000 1.940 55 A HA -0.151 4.169 4.320 0.000 0.000 0.221 55 A C 0.030 177.623 177.584 0.014 0.000 1.190 55 A CA 2.421 54.466 52.037 0.012 0.000 0.647 55 A CB -1.839 17.172 19.000 0.018 0.000 0.821 55 A HN 0.438 nan 8.150 nan 0.000 0.457 56 P HA -0.024 nan 4.420 nan 0.000 0.220 56 P C 1.208 178.516 177.300 0.013 0.000 1.148 56 P CA 1.592 64.702 63.100 0.017 0.000 0.803 56 P CB -0.013 31.696 31.700 0.015 0.000 0.782 57 A N -1.293 121.530 122.820 0.006 0.000 2.275 57 A HA 0.147 4.467 4.320 0.000 0.000 0.212 57 A C 0.675 178.259 177.584 0.001 0.000 1.201 57 A CA 0.254 52.291 52.037 -0.000 0.000 0.843 57 A CB -0.316 18.681 19.000 -0.006 0.000 0.873 57 A HN 0.003 nan 8.150 nan 0.000 0.492 58 V N 1.888 121.806 119.914 0.006 0.000 2.350 58 V HA 0.379 4.499 4.120 0.000 0.000 0.276 58 V C 0.270 176.373 176.094 0.015 0.000 1.028 58 V CA -0.493 61.810 62.300 0.006 0.000 0.860 58 V CB 0.943 32.768 31.823 0.004 0.000 0.990 58 V HN 0.333 nan 8.190 nan 0.000 0.453 59 V N 2.638 122.560 119.914 0.014 0.000 2.966 59 V HA 0.593 4.713 4.120 0.000 0.000 0.317 59 V C -0.064 176.046 176.094 0.027 0.000 1.070 59 V CA -0.943 61.377 62.300 0.035 0.000 1.008 59 V CB 1.589 33.434 31.823 0.038 0.000 1.070 59 V HN 0.826 nan 8.190 nan 0.000 0.457 60 N N 0.998 119.740 118.700 0.070 0.000 2.422 60 N HA 0.592 5.332 4.740 0.000 0.000 0.266 60 N C -1.010 174.527 175.510 0.046 0.000 1.007 60 N CA -0.546 52.523 53.050 0.032 0.000 0.941 60 N CB 1.913 40.499 38.487 0.165 0.000 1.115 60 N HN 0.596 nan 8.380 nan 0.000 0.492 61 V N 3.022 122.846 119.914 -0.150 0.000 2.547 61 V HA 0.412 4.532 4.120 0.000 0.000 0.299 61 V C -0.921 174.991 176.094 -0.303 0.000 1.040 61 V CA -0.461 61.789 62.300 -0.083 0.000 0.913 61 V CB 0.701 32.475 31.823 -0.081 0.000 0.992 61 V HN 0.540 nan 8.190 nan 0.000 0.449 62 Y N 1.959 122.249 120.300 -0.016 0.000 2.477 62 Y HA 0.402 4.952 4.550 0.000 0.000 0.347 62 Y C 0.106 175.997 175.900 -0.014 0.000 0.981 62 Y CA -0.885 57.206 58.100 -0.014 0.000 1.033 62 Y CB 1.790 40.251 38.460 0.002 0.000 1.245 62 Y HN 0.634 nan 8.280 nan 0.000 0.455 63 N N 3.040 121.805 118.700 0.108 0.000 2.476 63 N HA 0.391 5.131 4.740 0.000 0.000 0.257 63 N C -1.250 174.308 175.510 0.080 0.000 0.970 63 N CA -0.632 52.455 53.050 0.063 0.000 0.938 63 N CB 0.586 39.077 38.487 0.007 0.000 1.144 63 N HN 0.608 nan 8.380 nan 0.000 0.500 64 R N 2.155 122.699 120.500 0.073 0.000 2.393 64 R HA 0.492 4.832 4.340 0.000 0.000 0.310 64 R C -0.209 176.114 176.300 0.038 0.000 0.968 64 R CA -0.782 55.352 56.100 0.057 0.000 0.867 64 R CB 1.936 32.263 30.300 0.046 0.000 1.124 64 R HN 0.499 nan 8.270 nan 0.000 0.450 65 G N 0.399 109.219 108.800 0.033 0.000 2.619 65 G HA2 0.570 4.530 3.960 0.000 0.000 0.296 65 G HA3 0.570 4.530 3.960 0.000 0.000 0.296 65 G C -0.640 174.273 174.900 0.021 0.000 1.334 65 G CA -0.766 44.349 45.100 0.025 0.000 0.934 65 G HN 0.565 nan 8.290 nan 0.000 0.476 66 L N 0.503 121.736 121.223 0.016 0.000 2.485 66 L HA 0.576 4.916 4.340 0.000 0.000 0.275 66 L C 0.577 177.455 176.870 0.014 0.000 1.207 66 L CA 0.072 54.920 54.840 0.013 0.000 0.855 66 L CB -0.130 41.936 42.059 0.011 0.000 1.114 66 L HN 0.960 nan 8.230 nan 0.000 0.485 73 Q N 1.421 121.224 119.800 0.005 0.000 2.309 73 Q HA 0.568 4.908 4.340 0.000 0.000 0.254 73 Q C -1.785 174.219 176.000 0.008 0.000 0.938 73 Q CA -0.497 55.309 55.803 0.005 0.000 0.789 73 Q CB 1.215 29.956 28.738 0.006 0.000 1.313 73 Q HN 0.448 nan 8.270 nan 0.000 0.438 74 L N 3.575 124.802 121.223 0.007 0.000 2.334 74 L HA 0.544 4.884 4.340 0.000 0.000 0.277 74 L C -0.050 176.829 176.870 0.015 0.000 1.075 74 L CA 0.241 55.088 54.840 0.011 0.000 0.804 74 L CB 1.484 43.548 42.059 0.009 0.000 1.174 74 L HN 0.748 nan 8.230 nan 0.000 0.438 75 E N 1.766 121.981 120.200 0.025 0.000 2.456 75 E HA 0.546 4.896 4.350 0.000 0.000 0.276 75 E C -1.166 175.465 176.600 0.052 0.000 0.981 75 E CA -0.934 55.487 56.400 0.035 0.000 0.814 75 E CB 1.660 31.379 29.700 0.033 0.000 1.382 75 E HN 0.280 nan 8.360 nan 0.000 0.459 76 I N 1.592 122.207 120.570 0.075 0.000 2.322 76 I HA 0.201 4.371 4.170 0.000 0.000 0.292 76 I C 1.724 177.891 176.117 0.083 0.000 1.060 76 I CA 0.094 61.458 61.300 0.106 0.000 1.309 76 I CB 0.846 38.949 38.000 0.170 0.000 1.415 76 I HN 0.815 nan 8.210 nan 0.000 0.492 77 R N 5.218 125.758 120.500 0.067 0.000 2.055 77 R HA 0.027 4.367 4.340 0.000 0.000 0.228 77 R C 0.999 177.340 176.300 0.069 0.000 1.143 77 R CA 1.896 58.029 56.100 0.054 0.000 0.945 77 R CB -0.979 29.346 30.300 0.040 0.000 0.841 77 R HN 0.737 nan 8.270 nan 0.000 0.429 78 T N -2.412 112.176 114.554 0.058 0.000 2.841 78 T HA 0.651 5.001 4.350 0.000 0.000 0.296 78 T C -0.507 174.175 174.700 -0.031 0.000 1.166 78 T CA -0.217 61.926 62.100 0.070 0.000 1.007 78 T CB 1.371 70.262 68.868 0.038 0.000 1.253 78 T HN 0.867 nan 8.240 nan 0.000 0.511 79 L N -1.705 119.434 121.223 -0.140 0.000 2.409 79 L HA 1.009 5.349 4.340 0.000 0.000 0.262 79 L C -0.164 176.445 176.870 -0.435 0.000 0.992 79 L CA -0.883 53.752 54.840 -0.341 0.000 0.817 79 L CB 1.732 43.522 42.059 -0.449 0.000 1.350 79 L HN 1.032 nan 8.230 nan 0.000 0.411 80 G N 0.734 109.297 108.800 -0.394 0.000 3.039 80 G HA2 0.806 4.766 3.960 0.000 0.000 0.202 80 G HA3 0.806 4.766 3.960 0.000 0.000 0.202 80 G C -1.307 173.445 174.900 -0.247 0.000 1.151 80 G CA -0.398 44.515 45.100 -0.312 0.000 0.836 80 G HN 0.717 nan 8.290 nan 0.000 0.598 81 S N -2.163 113.444 115.700 -0.155 0.000 2.685 81 S HA 0.884 5.354 4.470 0.000 0.000 0.282 81 S C -0.401 174.165 174.600 -0.057 0.000 1.159 81 S CA -0.086 58.055 58.200 -0.098 0.000 0.833 81 S CB 1.861 65.016 63.200 -0.074 0.000 1.151 81 S HN 1.511 nan 8.310 nan 0.000 0.485 82 G N -0.286 108.497 108.800 -0.029 0.000 2.692 82 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 82 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 82 G C -2.079 172.820 174.900 -0.003 0.000 1.423 82 G CA -0.524 44.569 45.100 -0.012 0.000 0.843 82 G HN 0.641 nan 8.290 nan 0.000 0.486 83 V N 1.442 121.359 119.914 0.005 0.000 2.376 83 V HA 0.327 4.447 4.120 0.000 0.000 0.287 83 V C 0.222 176.321 176.094 0.008 0.000 1.015 83 V CA -0.560 61.743 62.300 0.006 0.000 0.834 83 V CB 1.286 33.116 31.823 0.012 0.000 1.001 83 V HN 0.652 nan 8.190 nan 0.000 0.428 84 I N 6.216 126.783 120.570 -0.003 0.000 2.671 84 I HA -0.010 4.160 4.170 0.000 0.000 0.285 84 I C 1.383 177.507 176.117 0.011 0.000 1.148 84 I CA 0.107 61.401 61.300 -0.009 0.000 1.386 84 I CB 0.646 38.625 38.000 -0.035 0.000 1.406 84 I HN 0.618 nan 8.210 nan 0.000 0.540 85 M N 4.152 123.775 119.600 0.038 0.000 2.236 85 M HA 0.033 4.514 4.480 0.000 0.000 0.266 85 M C 0.303 176.630 176.300 0.046 0.000 1.070 85 M CA 1.161 56.489 55.300 0.046 0.000 1.137 85 M CB -1.177 31.459 32.600 0.060 0.000 1.378 85 M HN 0.677 nan 8.290 nan 0.000 0.426 86 D N -2.262 118.174 120.400 0.061 0.000 2.639 86 D HA 0.126 4.766 4.640 0.000 0.000 0.271 86 D C -0.315 176.003 176.300 0.030 0.000 1.254 86 D CA -0.509 53.523 54.000 0.052 0.000 0.810 86 D CB 0.382 41.229 40.800 0.079 0.000 1.351 86 D HN -0.019 nan 8.370 nan 0.000 0.427 87 Q N -0.642 119.167 119.800 0.015 0.000 2.557 87 Q HA 0.040 4.380 4.340 0.000 0.000 0.217 87 Q C 1.009 176.991 176.000 -0.030 0.000 0.978 87 Q CA 0.643 56.438 55.803 -0.013 0.000 0.950 87 Q CB -0.012 28.722 28.738 -0.005 0.000 0.991 87 Q HN 0.258 nan 8.270 nan 0.000 0.533 88 R N -0.996 119.497 120.500 -0.012 0.000 2.297 88 R HA 0.064 4.404 4.340 0.000 0.000 0.197 88 R C 1.006 177.156 176.300 -0.250 0.000 0.943 88 R CA 0.582 56.641 56.100 -0.070 0.000 1.038 88 R CB 0.554 30.888 30.300 0.057 0.000 0.957 88 R HN 0.324 nan 8.270 nan 0.000 0.484 89 G N 0.060 108.730 108.800 -0.216 0.000 2.144 89 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 89 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 89 G C -0.323 174.388 174.900 -0.315 0.000 0.988 89 G CA -0.547 44.373 45.100 -0.301 0.000 0.659 89 G HN 0.297 nan 8.290 nan 0.000 0.522 90 Y N 0.252 120.514 120.300 -0.064 0.000 2.359 90 Y HA 0.618 5.168 4.550 0.000 0.000 0.334 90 Y C 1.194 177.066 175.900 -0.046 0.000 1.058 90 Y CA -0.419 57.653 58.100 -0.046 0.000 1.244 90 Y CB 0.679 39.122 38.460 -0.028 0.000 1.187 90 Y HN 0.135 nan 8.280 nan 0.000 0.510 91 I N 4.767 125.411 120.570 0.124 0.000 2.646 91 I HA 0.410 4.581 4.170 0.000 0.000 0.299 91 I C -0.624 175.530 176.117 0.063 0.000 1.036 91 I CA -0.868 60.466 61.300 0.057 0.000 1.074 91 I CB 2.163 40.167 38.000 0.007 0.000 1.258 91 I HN 0.423 nan 8.210 nan 0.000 0.430 92 I N 3.644 124.238 120.570 0.041 0.000 2.378 92 I HA 0.409 4.579 4.170 0.000 0.000 0.291 92 I C 0.035 176.164 176.117 0.019 0.000 0.992 92 I CA -0.032 61.288 61.300 0.033 0.000 1.154 92 I CB 2.021 40.041 38.000 0.033 0.000 1.315 92 I HN 0.592 nan 8.210 nan 0.000 0.448 93 T N 3.951 118.514 114.554 0.014 0.000 2.626 93 T HA 0.335 4.685 4.350 0.000 0.000 0.279 93 T C -1.021 173.681 174.700 0.003 0.000 0.983 93 T CA -0.637 61.462 62.100 -0.002 0.000 1.059 93 T CB 1.704 70.562 68.868 -0.017 0.000 1.396 93 T HN 0.580 nan 8.240 nan 0.000 0.519 94 N N 0.699 119.391 118.700 -0.014 0.000 2.456 94 N HA 0.332 5.072 4.740 0.000 0.000 0.288 94 N C 0.910 176.417 175.510 -0.006 0.000 1.059 94 N CA -0.410 52.647 53.050 0.012 0.000 0.946 94 N CB 1.266 39.771 38.487 0.030 0.000 1.150 94 N HN 0.547 nan 8.380 nan 0.000 0.479 95 K N 2.035 122.456 120.400 0.035 0.000 2.097 95 K HA -0.194 4.126 4.320 0.000 0.000 0.205 95 K C 1.502 178.123 176.600 0.036 0.000 1.050 95 K CA 1.205 57.511 56.287 0.031 0.000 0.938 95 K CB -0.191 32.336 32.500 0.045 0.000 0.718 95 K HN 0.778 nan 8.250 nan 0.000 0.442 96 H N -0.173 118.897 119.070 -0.000 0.000 2.495 96 H HA -0.007 4.549 4.556 0.000 0.000 0.287 96 H C 1.592 176.920 175.328 0.000 0.000 1.033 96 H CA 0.838 56.887 56.048 0.002 0.000 1.307 96 H CB 0.097 29.861 29.762 0.003 0.000 1.401 96 H HN -0.004 nan 8.280 nan 0.000 0.555 97 V N 1.996 121.568 119.914 -0.571 0.000 2.591 97 V HA -0.159 3.962 4.120 0.000 0.000 0.249 97 V C 2.061 178.024 176.094 -0.219 0.000 1.053 97 V CA 1.569 63.565 62.300 -0.507 0.000 1.068 97 V CB -0.333 31.273 31.823 -0.362 0.000 0.689 97 V HN 0.552 nan 8.190 nan 0.000 0.462 98 I N -2.676 117.819 120.570 -0.125 0.000 3.927 98 I HA 0.382 4.552 4.170 0.000 0.000 0.332 98 I C 0.230 176.332 176.117 -0.025 0.000 1.485 98 I CA -0.593 60.674 61.300 -0.054 0.000 1.131 98 I CB -0.609 37.375 38.000 -0.028 0.000 1.092 98 I HN -0.024 nan 8.210 nan 0.000 0.410 99 N N 2.357 121.042 118.700 -0.025 0.000 2.497 99 N HA 0.144 4.884 4.740 0.000 0.000 0.271 99 N C -0.332 175.184 175.510 0.010 0.000 1.142 99 N CA 0.368 53.422 53.050 0.005 0.000 0.965 99 N CB 0.212 38.716 38.487 0.027 0.000 1.077 99 N HN 0.167 nan 8.380 nan 0.000 0.462 100 D N 0.463 120.871 120.400 0.014 0.000 2.746 100 D HA -0.187 4.454 4.640 0.000 0.000 0.241 100 D C -1.190 175.119 176.300 0.015 0.000 1.140 100 D CA 0.659 54.668 54.000 0.015 0.000 0.707 100 D CB -0.897 39.914 40.800 0.019 0.000 1.034 100 D HN 0.519 nan 8.370 nan 0.000 0.423 101 A N 0.502 123.331 122.820 0.014 0.000 2.288 101 A HA 0.425 4.745 4.320 0.000 0.000 0.320 101 A C 1.026 178.622 177.584 0.019 0.000 1.217 101 A CA -0.637 51.410 52.037 0.017 0.000 0.840 101 A CB 1.103 20.113 19.000 0.016 0.000 1.179 101 A HN -0.021 nan 8.150 nan 0.000 0.504 102 D N 0.627 121.039 120.400 0.021 0.000 2.183 102 D HA -0.007 4.633 4.640 0.000 0.000 0.205 102 D C 0.418 176.730 176.300 0.021 0.000 0.962 102 D CA 1.402 55.413 54.000 0.019 0.000 0.849 102 D CB 0.431 41.241 40.800 0.017 0.000 0.978 102 D HN 0.690 nan 8.370 nan 0.000 0.488 103 Q N 0.128 119.943 119.800 0.026 0.000 2.289 103 Q HA 0.459 4.799 4.340 0.000 0.000 0.270 103 Q C -1.450 174.576 176.000 0.043 0.000 1.038 103 Q CA -0.396 55.425 55.803 0.030 0.000 0.812 103 Q CB 2.292 31.044 28.738 0.024 0.000 1.300 103 Q HN -0.033 nan 8.270 nan 0.000 0.427 104 I N 4.692 125.290 120.570 0.047 0.000 2.355 104 I HA 0.365 4.535 4.170 0.000 0.000 0.288 104 I C -0.613 175.554 176.117 0.082 0.000 0.999 104 I CA -0.787 60.551 61.300 0.062 0.000 1.163 104 I CB 1.146 39.174 38.000 0.047 0.000 1.316 104 I HN 0.452 nan 8.210 nan 0.000 0.454 105 I N 7.507 128.150 120.570 0.121 0.000 2.362 105 I HA 0.345 4.515 4.170 0.000 0.000 0.289 105 I C -0.010 176.232 176.117 0.207 0.000 0.994 105 I CA -0.749 60.628 61.300 0.128 0.000 1.158 105 I CB 1.601 39.631 38.000 0.049 0.000 1.315 105 I HN 0.132 nan 8.210 nan 0.000 0.451 106 V N 5.787 125.812 119.914 0.186 0.000 2.398 106 V HA 0.703 4.823 4.120 0.000 0.000 0.286 106 V C 0.307 176.544 176.094 0.238 0.000 1.026 106 V CA -0.534 61.884 62.300 0.196 0.000 0.868 106 V CB 1.651 33.553 31.823 0.131 0.000 0.982 106 V HN 0.871 nan 8.190 nan 0.000 0.443 107 A N 6.691 129.650 122.820 0.232 0.000 2.310 107 A HA 0.749 5.069 4.320 0.000 0.000 0.304 107 A C -0.477 177.211 177.584 0.173 0.000 1.231 107 A CA -0.553 51.604 52.037 0.201 0.000 0.799 107 A CB 0.579 19.688 19.000 0.181 0.000 1.162 107 A HN 0.756 nan 8.150 nan 0.000 0.486 108 L N 1.157 122.489 121.223 0.182 0.000 2.475 108 L HA 0.164 4.504 4.340 0.000 0.000 0.250 108 L C 1.228 178.158 176.870 0.099 0.000 1.224 108 L CA -0.659 54.259 54.840 0.131 0.000 0.821 108 L CB 0.279 42.429 42.059 0.152 0.000 1.141 108 L HN 0.722 nan 8.230 nan 0.000 0.494 109 Q N 0.857 120.701 119.800 0.074 0.000 2.245 109 Q HA -0.112 4.228 4.340 0.000 0.000 0.201 109 Q C 1.096 177.128 176.000 0.053 0.000 0.955 109 Q CA 1.036 56.875 55.803 0.059 0.000 0.870 109 Q CB -0.332 28.434 28.738 0.046 0.000 0.945 109 Q HN 0.764 nan 8.270 nan 0.000 0.461 110 D N -1.221 119.214 120.400 0.058 0.000 2.324 110 D HA 0.122 4.762 4.640 0.000 0.000 0.235 110 D C 1.112 177.438 176.300 0.042 0.000 1.095 110 D CA 0.775 54.804 54.000 0.048 0.000 0.871 110 D CB 0.002 40.832 40.800 0.051 0.000 0.906 110 D HN 0.228 nan 8.370 nan 0.000 0.522 111 G N 0.104 108.931 108.800 0.045 0.000 2.284 111 G HA2 -0.320 3.640 3.960 0.000 0.000 0.230 111 G HA3 -0.320 3.640 3.960 0.000 0.000 0.230 111 G C 0.432 175.338 174.900 0.010 0.000 1.021 111 G CA -0.252 44.861 45.100 0.023 0.000 0.619 111 G HN 0.428 nan 8.290 nan 0.000 0.510 112 R N 0.454 120.977 120.500 0.037 0.000 2.484 112 R HA 0.397 4.737 4.340 0.000 0.000 0.293 112 R C -0.322 175.977 176.300 -0.003 0.000 1.023 112 R CA 0.284 56.377 56.100 -0.011 0.000 1.037 112 R CB 0.978 31.366 30.300 0.147 0.000 0.951 112 R HN 0.129 nan 8.270 nan 0.000 0.418 113 V N 5.816 125.606 119.914 -0.206 0.000 2.409 113 V HA 0.394 4.514 4.120 0.000 0.000 0.291 113 V C -0.628 175.291 176.094 -0.292 0.000 1.020 113 V CA -0.530 61.701 62.300 -0.114 0.000 0.848 113 V CB 1.046 32.805 31.823 -0.107 0.000 0.990 113 V HN 0.495 nan 8.190 nan 0.000 0.430 114 F N 1.998 121.945 119.950 -0.006 0.000 2.556 114 F HA 0.572 5.099 4.527 0.000 0.000 0.327 114 F C 0.349 176.146 175.800 -0.005 0.000 1.059 114 F CA -0.980 57.015 58.000 -0.008 0.000 0.953 114 F CB 1.688 40.683 39.000 -0.008 0.000 1.227 114 F HN 0.405 nan 8.300 nan 0.000 0.478 115 E N 1.198 121.503 120.200 0.174 0.000 2.156 115 E HA 0.674 5.024 4.350 0.000 0.000 0.279 115 E C -1.091 175.580 176.600 0.118 0.000 0.965 115 E CA -0.525 55.936 56.400 0.100 0.000 0.789 115 E CB 1.128 30.859 29.700 0.051 0.000 1.098 115 E HN 0.729 nan 8.360 nan 0.000 0.397 116 A N 4.364 127.237 122.820 0.088 0.000 2.288 116 A HA 0.572 4.892 4.320 0.000 0.000 0.328 116 A C -1.277 176.329 177.584 0.037 0.000 1.123 116 A CA -0.797 51.273 52.037 0.056 0.000 0.861 116 A CB 1.098 20.124 19.000 0.043 0.000 1.272 116 A HN 0.606 nan 8.150 nan 0.000 0.490 117 L N 1.496 122.731 121.223 0.021 0.000 2.341 117 L HA 0.491 4.831 4.340 0.000 0.000 0.278 117 L C -1.029 175.858 176.870 0.029 0.000 1.005 117 L CA -0.533 54.320 54.840 0.022 0.000 0.818 117 L CB 1.221 43.288 42.059 0.014 0.000 1.259 117 L HN 0.802 nan 8.230 nan 0.000 0.418 118 L N 6.140 127.382 121.223 0.031 0.000 2.325 118 L HA 0.130 4.470 4.340 0.000 0.000 0.284 118 L C 1.138 178.035 176.870 0.045 0.000 1.089 118 L CA -0.235 54.627 54.840 0.036 0.000 0.836 118 L CB 1.544 43.620 42.059 0.027 0.000 1.184 118 L HN 0.758 nan 8.230 nan 0.000 0.444 119 V N 3.029 122.982 119.914 0.065 0.000 2.788 119 V HA 0.472 4.592 4.120 0.000 0.000 0.251 119 V C 0.675 176.799 176.094 0.049 0.000 1.068 119 V CA 1.073 63.420 62.300 0.077 0.000 1.090 119 V CB -0.228 31.683 31.823 0.145 0.000 0.710 119 V HN 0.916 nan 8.190 nan 0.000 0.467 120 G N -0.224 108.599 108.800 0.039 0.000 2.368 120 G HA2 0.447 4.407 3.960 0.000 0.000 0.303 120 G HA3 0.447 4.407 3.960 0.000 0.000 0.303 120 G C -0.786 174.125 174.900 0.019 0.000 1.590 120 G CA -0.076 45.039 45.100 0.024 0.000 0.938 120 G HN 1.246 nan 8.290 nan 0.000 0.675 121 S N -0.549 115.159 115.700 0.015 0.000 2.677 121 S HA 0.845 5.315 4.470 0.000 0.000 0.304 121 S C -1.295 173.311 174.600 0.010 0.000 1.108 121 S CA -0.563 57.645 58.200 0.014 0.000 0.944 121 S CB 2.719 65.929 63.200 0.017 0.000 1.127 121 S HN 0.950 nan 8.310 nan 0.000 0.511 122 D N -0.313 120.093 120.400 0.010 0.000 2.492 122 D HA 0.554 5.194 4.640 0.000 0.000 0.248 122 D C 0.570 176.876 176.300 0.010 0.000 1.101 122 D CA -0.487 53.517 54.000 0.007 0.000 0.840 122 D CB 2.097 42.898 40.800 0.002 0.000 1.209 122 D HN 0.330 nan 8.370 nan 0.000 0.524 123 S N 2.516 118.220 115.700 0.007 0.000 2.345 123 S HA -0.060 4.410 4.470 0.000 0.000 0.220 123 S C 1.939 176.541 174.600 0.003 0.000 1.031 123 S CA 0.505 58.709 58.200 0.007 0.000 0.996 123 S CB -0.243 62.959 63.200 0.004 0.000 0.882 123 S HN 0.574 nan 8.310 nan 0.000 0.445 124 L N 1.041 122.264 121.223 0.000 0.000 2.051 124 L HA -0.197 4.143 4.340 0.000 0.000 0.214 124 L C 2.647 179.517 176.870 0.001 0.000 1.076 124 L CA 1.848 56.686 54.840 -0.002 0.000 0.758 124 L CB -1.021 41.036 42.059 -0.003 0.000 0.890 124 L HN 0.519 nan 8.230 nan 0.000 0.433 125 T N -6.142 108.416 114.554 0.007 0.000 3.022 125 T HA 0.057 4.407 4.350 0.000 0.000 0.250 125 T C 0.729 175.442 174.700 0.022 0.000 1.060 125 T CA 0.397 62.507 62.100 0.016 0.000 1.013 125 T CB 0.256 69.135 68.868 0.018 0.000 0.982 125 T HN 0.289 nan 8.240 nan 0.000 0.508 126 D N 0.018 120.431 120.400 0.021 0.000 2.947 126 D HA -0.120 4.520 4.640 0.000 0.000 0.224 126 D C -0.596 175.729 176.300 0.041 0.000 1.132 126 D CA 0.348 54.369 54.000 0.034 0.000 0.801 126 D CB -1.792 39.032 40.800 0.040 0.000 1.097 126 D HN 0.564 nan 8.370 nan 0.000 0.431 127 L N -0.378 120.863 121.223 0.030 0.000 2.344 127 L HA 0.850 5.190 4.340 0.000 0.000 0.272 127 L C 0.598 177.481 176.870 0.021 0.000 1.035 127 L CA -0.455 54.401 54.840 0.027 0.000 0.807 127 L CB 1.663 43.736 42.059 0.023 0.000 1.237 127 L HN 0.159 nan 8.230 nan 0.000 0.442 128 A N 1.865 124.697 122.820 0.020 0.000 2.475 128 A HA 0.775 5.095 4.320 0.000 0.000 0.301 128 A C -1.348 176.250 177.584 0.023 0.000 1.059 128 A CA -0.457 51.591 52.037 0.018 0.000 0.710 128 A CB 2.013 21.021 19.000 0.013 0.000 1.288 128 A HN 0.336 nan 8.150 nan 0.000 0.408 129 V N 2.839 122.772 119.914 0.032 0.000 2.487 129 V HA 0.455 4.575 4.120 0.000 0.000 0.298 129 V C -0.176 175.966 176.094 0.080 0.000 1.028 129 V CA -0.252 62.081 62.300 0.055 0.000 0.860 129 V CB 1.197 33.048 31.823 0.046 0.000 0.991 129 V HN 0.805 nan 8.190 nan 0.000 0.427 130 L N 3.523 124.797 121.223 0.085 0.000 2.376 130 L HA 0.765 5.105 4.340 0.000 0.000 0.267 130 L C -0.354 176.561 176.870 0.075 0.000 1.035 130 L CA -0.931 53.948 54.840 0.065 0.000 0.800 130 L CB 1.690 43.766 42.059 0.029 0.000 1.290 130 L HN 0.502 nan 8.230 nan 0.000 0.462 131 K N 1.640 122.035 120.400 -0.009 0.000 2.553 131 K HA 0.587 4.907 4.320 0.000 0.000 0.250 131 K C -1.371 175.145 176.600 -0.141 0.000 0.953 131 K CA -0.342 55.859 56.287 -0.143 0.000 0.800 131 K CB 1.333 33.743 32.500 -0.150 0.000 1.243 131 K HN 0.518 nan 8.250 nan 0.000 0.435 132 I N -0.437 120.002 120.570 -0.219 0.000 2.846 132 I HA 0.576 4.746 4.170 0.000 0.000 0.307 132 I C -0.803 175.203 176.117 -0.184 0.000 1.053 132 I CA -0.974 60.211 61.300 -0.191 0.000 1.050 132 I CB 2.499 40.254 38.000 -0.408 0.000 1.239 132 I HN 0.537 nan 8.210 nan 0.000 0.439 133 N N 3.131 121.814 118.700 -0.030 0.000 2.955 133 N HA 0.528 5.268 4.740 0.000 0.000 0.242 133 N C -0.694 174.888 175.510 0.119 0.000 1.123 133 N CA -0.429 52.628 53.050 0.012 0.000 0.949 133 N CB 1.371 39.889 38.487 0.052 0.000 1.214 133 N HN 0.772 nan 8.380 nan 0.000 0.504 134 A N 0.855 123.672 122.820 -0.004 0.000 2.310 134 A HA 0.423 4.744 4.320 0.000 0.000 0.299 134 A C 0.852 178.481 177.584 0.075 0.000 1.147 134 A CA -0.212 51.889 52.037 0.107 0.000 0.818 134 A CB 0.933 19.876 19.000 -0.096 0.000 1.096 134 A HN 0.435 nan 8.150 nan 0.000 0.495 135 T N 1.375 115.995 114.554 0.111 0.000 2.958 135 T HA 0.150 4.500 4.350 0.000 0.000 0.256 135 T C 1.538 176.269 174.700 0.052 0.000 0.983 135 T CA 0.788 62.924 62.100 0.060 0.000 0.924 135 T CB 0.360 69.258 68.868 0.051 0.000 1.136 135 T HN 0.817 nan 8.240 nan 0.000 0.506 136 G N 0.856 109.700 108.800 0.074 0.000 2.985 136 G HA2 0.475 4.435 3.960 0.000 0.000 0.209 136 G HA3 0.475 4.435 3.960 0.000 0.000 0.209 136 G C 0.669 175.596 174.900 0.046 0.000 1.165 136 G CA 0.144 45.278 45.100 0.057 0.000 0.776 136 G HN 0.760 nan 8.290 nan 0.000 0.541 137 G N -0.547 108.276 108.800 0.038 0.000 3.225 137 G HA2 -0.081 3.880 3.960 0.000 0.000 0.686 137 G HA3 -0.081 3.880 3.960 0.000 0.000 0.686 137 G C -0.729 174.181 174.900 0.018 0.000 1.105 137 G CA -0.808 44.304 45.100 0.021 0.000 0.831 137 G HN 0.431 nan 8.290 nan 0.000 0.578 138 L N 4.295 125.514 121.223 -0.007 0.000 2.329 138 L HA 0.625 4.965 4.340 0.000 0.000 0.279 138 L C -1.625 175.237 176.870 -0.013 0.000 1.014 138 L CA -2.124 52.702 54.840 -0.023 0.000 0.814 138 L CB 2.546 44.562 42.059 -0.071 0.000 1.257 138 L HN 0.465 nan 8.230 nan 0.000 0.424 139 P HA 0.174 nan 4.420 nan 0.000 0.287 139 P C -0.789 176.506 177.300 -0.009 0.000 1.281 139 P CA -0.256 62.843 63.100 -0.002 0.000 0.781 139 P CB 1.204 32.908 31.700 0.007 0.000 0.903 140 T N 0.836 115.386 114.554 -0.007 0.000 2.950 140 T HA 0.495 4.845 4.350 0.000 0.000 0.288 140 T C 0.151 174.845 174.700 -0.009 0.000 1.035 140 T CA -0.974 61.122 62.100 -0.007 0.000 1.028 140 T CB 1.062 69.928 68.868 -0.003 0.000 1.109 140 T HN 0.189 nan 8.240 nan 0.000 0.514 141 I N 2.552 123.116 120.570 -0.011 0.000 2.441 141 I HA 0.382 4.552 4.170 0.000 0.000 0.287 141 I C -2.352 173.745 176.117 -0.034 0.000 1.049 141 I CA -2.296 58.991 61.300 -0.021 0.000 1.381 141 I CB 0.550 38.538 38.000 -0.019 0.000 1.409 141 I HN 0.517 nan 8.210 nan 0.000 0.523 142 P HA 0.322 nan 4.420 nan 0.000 0.271 142 P C -1.047 176.189 177.300 -0.107 0.000 1.216 142 P CA 0.187 63.249 63.100 -0.063 0.000 0.771 142 P CB 0.383 32.046 31.700 -0.061 0.000 0.864 143 I N 2.725 123.232 120.570 -0.105 0.000 2.582 143 I HA 0.342 4.512 4.170 0.000 0.000 0.292 143 I C -0.227 175.803 176.117 -0.146 0.000 1.066 143 I CA -0.639 60.561 61.300 -0.167 0.000 1.053 143 I CB 2.373 40.326 38.000 -0.078 0.000 1.241 143 I HN 0.202 nan 8.210 nan 0.000 0.421 144 N N 4.099 122.654 118.700 -0.242 0.000 2.682 144 N HA 0.391 5.131 4.740 0.000 0.000 0.252 144 N C 0.389 175.895 175.510 -0.006 0.000 1.081 144 N CA -0.267 52.713 53.050 -0.117 0.000 0.844 144 N CB 1.774 40.187 38.487 -0.123 0.000 1.167 144 N HN 0.748 nan 8.380 nan 0.000 0.523 145 A N 2.934 125.829 122.820 0.125 0.000 2.131 145 A HA -0.090 4.230 4.320 0.000 0.000 0.220 145 A C 1.946 179.650 177.584 0.200 0.000 1.158 145 A CA 1.118 53.316 52.037 0.268 0.000 0.665 145 A CB -0.052 19.042 19.000 0.158 0.000 0.795 145 A HN 0.643 nan 8.150 nan 0.000 0.460 146 R N -1.131 119.439 120.500 0.117 0.000 2.246 146 R HA 0.061 4.401 4.340 0.000 0.000 0.199 146 R C 0.993 177.345 176.300 0.086 0.000 0.984 146 R CA 0.070 56.217 56.100 0.079 0.000 1.015 146 R CB -0.035 30.292 30.300 0.044 0.000 0.930 146 R HN 0.447 nan 8.270 nan 0.000 0.475 147 R N 1.586 122.151 120.500 0.109 0.000 2.491 147 R HA 0.072 4.413 4.340 0.000 0.000 0.283 147 R C -0.602 175.769 176.300 0.119 0.000 1.072 147 R CA -0.049 56.096 56.100 0.075 0.000 1.048 147 R CB 0.804 31.104 30.300 0.001 0.000 0.983 147 R HN -0.104 nan 8.270 nan 0.000 0.450 148 V N 3.024 122.922 119.914 -0.027 0.000 2.409 148 V HA 0.552 4.672 4.120 0.000 0.000 0.291 148 V C -2.441 173.439 176.094 -0.356 0.000 1.020 148 V CA -2.782 59.443 62.300 -0.124 0.000 0.848 148 V CB 1.327 33.061 31.823 -0.148 0.000 0.990 148 V HN 0.751 nan 8.190 nan 0.000 0.430 149 P HA 0.323 nan 4.420 nan 0.000 0.268 149 P C -0.703 176.415 177.300 -0.304 0.000 1.204 149 P CA 0.455 63.439 63.100 -0.192 0.000 0.768 149 P CB 0.183 31.864 31.700 -0.031 0.000 0.842 150 H N 1.685 120.761 119.070 0.009 0.000 2.569 150 H HA 0.371 4.927 4.556 0.000 0.000 0.357 150 H C 0.410 175.733 175.328 -0.008 0.000 1.153 150 H CA -0.816 55.231 56.048 -0.002 0.000 1.193 150 H CB 1.186 30.947 29.762 -0.001 0.000 1.602 150 H HN 0.297 nan 8.280 nan 0.000 0.523 151 I N 1.531 122.176 120.570 0.126 0.000 2.587 151 I HA 0.065 4.235 4.170 0.000 0.000 0.284 151 I C 1.272 177.418 176.117 0.049 0.000 1.134 151 I CA 1.194 62.528 61.300 0.058 0.000 1.410 151 I CB 0.387 38.408 38.000 0.035 0.000 1.392 151 I HN 1.002 nan 8.210 nan 0.000 0.545 152 G N 4.337 113.155 108.800 0.030 0.000 2.316 152 G HA2 -0.193 3.767 3.960 0.000 0.000 0.203 152 G HA3 -0.193 3.767 3.960 0.000 0.000 0.203 152 G C -0.000 174.908 174.900 0.014 0.000 0.999 152 G CA -0.653 44.458 45.100 0.018 0.000 0.649 152 G HN 0.556 nan 8.290 nan 0.000 0.489 153 D N 1.475 121.891 120.400 0.026 0.000 2.493 153 D HA 0.330 4.970 4.640 0.000 0.000 0.240 153 D C 1.045 177.319 176.300 -0.044 0.000 1.142 153 D CA 0.230 54.234 54.000 0.007 0.000 0.872 153 D CB 1.569 42.378 40.800 0.015 0.000 1.173 153 D HN 0.214 nan 8.370 nan 0.000 0.467 154 V N 3.152 123.017 119.914 -0.082 0.000 2.585 154 V HA 0.077 4.197 4.120 0.000 0.000 0.296 154 V C 0.669 176.636 176.094 -0.212 0.000 1.035 154 V CA 0.056 62.243 62.300 -0.188 0.000 1.084 154 V CB 1.293 32.913 31.823 -0.338 0.000 0.953 154 V HN 0.247 nan 8.190 nan 0.000 0.483 155 V N 6.801 126.598 119.914 -0.195 0.000 2.876 155 V HA 0.593 4.714 4.120 0.000 0.000 0.312 155 V C -0.673 175.330 176.094 -0.152 0.000 1.085 155 V CA -0.649 61.561 62.300 -0.150 0.000 0.945 155 V CB 2.256 34.030 31.823 -0.082 0.000 1.017 155 V HN 0.724 nan 8.190 nan 0.000 0.428 156 L N 5.206 126.359 121.223 -0.117 0.000 2.333 156 L HA 0.823 5.163 4.340 0.000 0.000 0.280 156 L C 0.122 176.968 176.870 -0.040 0.000 1.004 156 L CA -0.628 54.165 54.840 -0.078 0.000 0.820 156 L CB 1.776 43.797 42.059 -0.063 0.000 1.247 156 L HN 0.705 nan 8.230 nan 0.000 0.416 157 A N 4.930 127.736 122.820 -0.024 0.000 2.309 157 A HA 0.822 5.142 4.320 0.000 0.000 0.298 157 A C -0.477 177.105 177.584 -0.003 0.000 1.165 157 A CA -0.351 51.679 52.037 -0.011 0.000 0.821 157 A CB 0.476 19.472 19.000 -0.006 0.000 1.102 157 A HN 0.693 nan 8.150 nan 0.000 0.500 158 I N 2.252 122.821 120.570 -0.002 0.000 2.439 158 I HA 0.624 4.794 4.170 0.000 0.000 0.285 158 I C 0.551 176.666 176.117 -0.004 0.000 1.021 158 I CA -0.094 61.207 61.300 0.001 0.000 1.091 158 I CB 2.011 40.012 38.000 0.001 0.000 1.242 158 I HN 0.829 nan 8.210 nan 0.000 0.439 159 G N 3.997 112.794 108.800 -0.005 0.000 2.634 159 G HA2 0.230 4.190 3.960 0.000 0.000 0.309 159 G HA3 0.230 4.190 3.960 0.000 0.000 0.309 159 G C -1.577 173.310 174.900 -0.022 0.000 1.299 159 G CA -0.637 44.449 45.100 -0.024 0.000 0.798 159 G HN 0.564 nan 8.290 nan 0.000 0.490 160 N N 1.086 119.750 118.700 -0.059 0.000 2.990 160 N HA 0.381 5.121 4.740 0.000 0.000 0.288 160 N C -2.670 172.803 175.510 -0.060 0.000 1.624 160 N CA -1.451 51.568 53.050 -0.052 0.000 0.961 160 N CB 1.224 39.652 38.487 -0.097 0.000 1.259 160 N HN 0.033 nan 8.380 nan 0.000 0.489 161 P HA -0.060 nan 4.420 nan 0.000 0.261 161 P C -0.660 176.770 177.300 0.216 0.000 1.183 161 P CA 0.527 63.664 63.100 0.062 0.000 0.761 161 P CB -0.106 31.720 31.700 0.210 0.000 0.785 162 Y N 1.611 121.957 120.300 0.077 0.000 3.875 162 Y HA -0.330 4.220 4.550 0.000 0.000 0.216 162 Y C 1.249 177.197 175.900 0.079 0.000 1.148 162 Y CA 1.019 59.193 58.100 0.123 0.000 1.629 162 Y CB -2.951 35.567 38.460 0.098 0.000 1.506 162 Y HN 0.499 nan 8.280 nan 0.000 0.629 163 N N -0.980 117.793 118.700 0.123 0.000 2.714 163 N HA -0.246 4.494 4.740 0.000 0.000 0.250 163 N C 0.401 175.992 175.510 0.135 0.000 1.117 163 N CA 1.276 54.393 53.050 0.112 0.000 0.719 163 N CB -1.105 37.475 38.487 0.155 0.000 1.081 163 N HN 0.695 nan 8.380 nan 0.000 0.557 164 L N -1.017 120.289 121.223 0.138 0.000 2.551 164 L HA 0.217 4.557 4.340 0.000 0.000 0.228 164 L C 1.456 178.377 176.870 0.086 0.000 1.153 164 L CA 0.642 55.548 54.840 0.109 0.000 0.851 164 L CB -0.624 41.498 42.059 0.106 0.000 0.959 164 L HN 0.502 nan 8.230 nan 0.000 0.451 165 G N 0.051 108.902 108.800 0.086 0.000 2.587 165 G HA2 -0.198 3.763 3.960 0.000 0.000 0.686 165 G HA3 -0.198 3.763 3.960 0.000 0.000 0.686 165 G C -0.548 174.386 174.900 0.058 0.000 1.236 165 G CA -0.669 44.475 45.100 0.074 0.000 0.820 165 G HN 0.175 nan 8.290 nan 0.000 0.645 166 Q N -0.009 119.821 119.800 0.050 0.000 2.436 166 Q HA 0.384 4.724 4.340 0.000 0.000 0.326 166 Q C 0.761 176.783 176.000 0.037 0.000 1.079 166 Q CA 1.243 57.068 55.803 0.037 0.000 1.049 166 Q CB 0.126 28.885 28.738 0.036 0.000 1.047 166 Q HN 1.451 nan 8.270 nan 0.000 0.386 167 T N 2.161 116.735 114.554 0.035 0.000 2.907 167 T HA 0.701 5.051 4.350 0.000 0.000 0.292 167 T C -0.464 174.255 174.700 0.031 0.000 1.043 167 T CA -1.028 61.094 62.100 0.038 0.000 1.003 167 T CB 1.137 70.034 68.868 0.049 0.000 1.084 167 T HN 0.459 nan 8.240 nan 0.000 0.483 168 I N 3.137 123.726 120.570 0.033 0.000 2.436 168 I HA 0.469 4.639 4.170 0.000 0.000 0.289 168 I C 0.338 176.474 176.117 0.032 0.000 1.010 168 I CA -0.563 60.755 61.300 0.029 0.000 1.098 168 I CB 1.376 39.396 38.000 0.034 0.000 1.266 168 I HN 1.049 nan 8.210 nan 0.000 0.434 169 T N 3.003 117.571 114.554 0.022 0.000 2.887 169 T HA 0.773 5.123 4.350 0.000 0.000 0.288 169 T C -0.579 174.123 174.700 0.004 0.000 1.021 169 T CA -0.808 61.305 62.100 0.021 0.000 1.000 169 T CB 2.406 71.287 68.868 0.021 0.000 1.034 169 T HN 0.544 nan 8.240 nan 0.000 0.467 170 Q N 0.840 120.643 119.800 0.005 0.000 2.394 170 Q HA 0.872 5.212 4.340 0.000 0.000 0.273 170 Q C -0.245 175.733 176.000 -0.036 0.000 1.089 170 Q CA -0.685 55.096 55.803 -0.035 0.000 0.812 170 Q CB 1.897 30.607 28.738 -0.046 0.000 1.353 170 Q HN 1.080 nan 8.270 nan 0.000 0.438 171 G N 1.173 109.931 108.800 -0.070 0.000 2.793 171 G HA2 0.667 4.627 3.960 0.000 0.000 0.248 171 G HA3 0.667 4.627 3.960 0.000 0.000 0.248 171 G C -1.200 173.655 174.900 -0.076 0.000 1.198 171 G CA -0.399 44.669 45.100 -0.053 0.000 0.865 171 G HN 1.135 nan 8.290 nan 0.000 0.534 172 I N -2.352 118.185 120.570 -0.055 0.000 3.264 172 I HA 0.664 4.834 4.170 0.000 0.000 0.315 172 I C -0.886 175.210 176.117 -0.035 0.000 1.154 172 I CA -1.497 59.773 61.300 -0.050 0.000 0.962 172 I CB 2.301 40.283 38.000 -0.031 0.000 1.265 172 I HN 0.362 nan 8.210 nan 0.000 0.463 173 I N 2.478 123.036 120.570 -0.021 0.000 2.347 173 I HA 0.111 4.281 4.170 0.000 0.000 0.294 173 I C 0.990 177.106 176.117 -0.000 0.000 1.090 173 I CA 0.210 61.507 61.300 -0.006 0.000 1.314 173 I CB 1.184 39.188 38.000 0.005 0.000 1.423 173 I HN 0.665 nan 8.210 nan 0.000 0.503 174 S N 4.700 120.397 115.700 -0.005 0.000 2.371 174 S HA 0.123 4.593 4.470 0.000 0.000 0.224 174 S C 0.698 175.309 174.600 0.018 0.000 1.029 174 S CA 0.923 59.121 58.200 -0.004 0.000 0.978 174 S CB 0.135 63.318 63.200 -0.029 0.000 0.833 174 S HN 0.825 nan 8.310 nan 0.000 0.466 175 A N 0.229 123.073 122.820 0.041 0.000 2.586 175 A HA 0.619 4.939 4.320 0.000 0.000 0.290 175 A C -0.928 176.662 177.584 0.010 0.000 1.086 175 A CA -0.550 51.514 52.037 0.046 0.000 0.665 175 A CB 0.926 19.986 19.000 0.099 0.000 1.279 175 A HN 0.238 nan 8.150 nan 0.000 0.423 176 T N -1.331 113.170 114.554 -0.090 0.000 2.991 176 T HA 0.803 5.154 4.350 0.000 0.000 0.303 176 T C -0.005 174.430 174.700 -0.442 0.000 1.015 176 T CA 0.257 62.191 62.100 -0.276 0.000 1.007 176 T CB 1.260 70.025 68.868 -0.172 0.000 1.034 176 T HN 2.180 nan 8.240 nan 0.000 0.446 177 G N 1.503 109.679 108.800 -1.039 0.000 2.976 177 G HA2 0.764 4.724 3.960 0.000 0.000 0.276 177 G HA3 0.764 4.724 3.960 0.000 0.000 0.276 177 G C -1.569 172.922 174.900 -0.681 0.000 1.207 177 G CA -1.167 43.472 45.100 -0.769 0.000 0.803 177 G HN 0.868 nan 8.290 nan 0.000 0.572 178 R N -0.556 119.877 120.500 -0.111 0.000 2.548 178 R HA 0.567 4.907 4.340 0.000 0.000 0.280 178 R C -1.610 174.858 176.300 0.279 0.000 1.061 178 R CA -0.619 55.538 56.100 0.095 0.000 0.915 178 R CB 1.496 31.801 30.300 0.009 0.000 1.210 178 R HN 0.398 nan 8.270 nan 0.000 0.442 179 I N 4.807 125.535 120.570 0.263 0.000 2.339 179 I HA 0.671 4.841 4.170 0.000 0.000 0.290 179 I C 0.600 176.748 176.117 0.051 0.000 0.994 179 I CA -0.022 61.343 61.300 0.109 0.000 1.191 179 I CB 1.694 39.690 38.000 -0.007 0.000 1.343 179 I HN 0.995 nan 8.210 nan 0.000 0.458 180 G N 5.235 114.052 108.800 0.028 0.000 2.302 180 G HA2 0.073 4.033 3.960 0.000 0.000 0.264 180 G HA3 0.073 4.033 3.960 0.000 0.000 0.264 180 G C -1.826 173.081 174.900 0.011 0.000 1.335 180 G CA -1.021 44.086 45.100 0.013 0.000 0.982 180 G HN 0.435 nan 8.290 nan 0.000 0.473 181 L N 1.822 123.049 121.223 0.006 0.000 2.331 181 L HA 0.702 5.042 4.340 0.000 0.000 0.278 181 L C 0.645 177.518 176.870 0.004 0.000 1.106 181 L CA 0.816 55.658 54.840 0.004 0.000 0.824 181 L CB 0.256 42.315 42.059 -0.000 0.000 1.142 181 L HN 1.188 nan 8.230 nan 0.000 0.443 182 N N 3.841 122.544 118.700 0.005 0.000 2.372 182 N HA -0.110 4.630 4.740 0.000 0.000 0.282 182 N C -2.114 173.399 175.510 0.005 0.000 1.425 182 N CA 0.143 53.195 53.050 0.003 0.000 0.663 182 N CB 0.176 38.662 38.487 -0.002 0.000 0.903 182 N HN 0.527 nan 8.380 nan 0.000 0.495 183 P HA -0.082 nan 4.420 nan 0.000 0.223 183 P C 0.629 177.927 177.300 -0.003 0.000 1.144 183 P CA 1.129 64.236 63.100 0.012 0.000 0.783 183 P CB 0.230 31.939 31.700 0.016 0.000 0.771 184 T N -1.798 112.752 114.554 -0.007 0.000 3.107 184 T HA 0.191 4.542 4.350 0.000 0.000 0.249 184 T C 1.180 175.868 174.700 -0.020 0.000 1.096 184 T CA 0.147 62.238 62.100 -0.014 0.000 1.012 184 T CB -0.261 68.601 68.868 -0.011 0.000 0.977 184 T HN 0.107 nan 8.240 nan 0.000 0.527 185 G N 1.334 110.124 108.800 -0.017 0.000 2.631 185 G HA2 0.465 4.425 3.960 0.000 0.000 0.271 185 G HA3 0.465 4.425 3.960 0.000 0.000 0.271 185 G C 0.333 175.212 174.900 -0.035 0.000 1.302 185 G CA -0.747 44.340 45.100 -0.021 0.000 1.002 185 G HN 0.616 nan 8.290 nan 0.000 0.519 186 R N -0.257 120.220 120.500 -0.038 0.000 2.570 186 R HA 0.280 4.620 4.340 0.000 0.000 0.277 186 R C 0.823 177.082 176.300 -0.070 0.000 1.039 186 R CA 0.327 56.394 56.100 -0.055 0.000 1.065 186 R CB -0.500 29.768 30.300 -0.054 0.000 0.964 186 R HN 0.834 nan 8.270 nan 0.000 0.428 187 Q N 1.538 121.278 119.800 -0.100 0.000 2.269 187 Q HA -0.088 4.252 4.340 0.000 0.000 0.300 187 Q C -0.390 175.536 176.000 -0.124 0.000 1.070 187 Q CA 0.394 56.107 55.803 -0.151 0.000 0.957 187 Q CB 0.441 29.078 28.738 -0.169 0.000 1.131 187 Q HN 0.806 nan 8.270 nan 0.000 0.377 188 N N 3.131 121.760 118.700 -0.119 0.000 2.463 188 N HA 0.139 4.880 4.740 0.000 0.000 0.183 188 N C -0.584 174.982 175.510 0.092 0.000 1.064 188 N CA 0.445 53.503 53.050 0.013 0.000 0.879 188 N CB 0.407 38.970 38.487 0.127 0.000 1.148 188 N HN 0.539 nan 8.380 nan 0.000 0.451 189 F N -0.880 119.068 119.950 -0.004 0.000 2.664 189 F HA 0.677 5.204 4.527 0.001 0.000 0.317 189 F C -1.391 174.453 175.800 0.072 0.000 1.108 189 F CA -1.237 56.783 58.000 0.034 0.000 0.957 189 F CB 1.056 40.066 39.000 0.016 0.000 1.365 189 F HN -0.366 nan 8.300 nan 0.000 0.475 190 L N 1.710 123.109 121.223 0.294 0.000 2.370 190 L HA 0.561 4.901 4.340 0.000 0.000 0.266 190 L C -0.939 176.188 176.870 0.428 0.000 1.002 190 L CA -0.831 54.123 54.840 0.190 0.000 0.818 190 L CB 2.218 44.342 42.059 0.107 0.000 1.325 190 L HN 0.769 nan 8.230 nan 0.000 0.418 191 Q N 0.938 120.914 119.800 0.293 0.000 2.337 191 Q HA 0.577 4.917 4.340 0.000 0.000 0.266 191 Q C -1.337 174.662 176.000 -0.002 0.000 1.023 191 Q CA -0.298 55.598 55.803 0.154 0.000 0.829 191 Q CB 2.624 31.477 28.738 0.190 0.000 1.306 191 Q HN 0.646 nan 8.270 nan 0.000 0.449 192 T N 0.513 115.002 114.554 -0.107 0.000 2.900 192 T HA 0.197 4.547 4.350 0.000 0.000 0.303 192 T C -0.570 174.059 174.700 -0.118 0.000 1.142 192 T CA -0.575 61.476 62.100 -0.082 0.000 1.007 192 T CB 1.048 69.887 68.868 -0.048 0.000 1.156 192 T HN 0.759 nan 8.240 nan 0.000 0.490 193 D N 1.608 121.960 120.400 -0.080 0.000 2.340 193 D HA 0.220 4.860 4.640 0.000 0.000 0.217 193 D C 0.719 176.990 176.300 -0.047 0.000 1.081 193 D CA -0.311 53.647 54.000 -0.069 0.000 0.842 193 D CB -0.114 40.656 40.800 -0.050 0.000 0.934 193 D HN 0.581 nan 8.370 nan 0.000 0.511 194 A N 0.742 123.534 122.820 -0.046 0.000 2.491 194 A HA 0.286 4.606 4.320 0.000 0.000 0.261 194 A C 0.613 178.185 177.584 -0.020 0.000 1.101 194 A CA -0.315 51.704 52.037 -0.030 0.000 0.772 194 A CB 0.024 19.004 19.000 -0.034 0.000 1.043 194 A HN 0.153 nan 8.150 nan 0.000 0.501 195 S N 2.152 117.850 115.700 -0.002 0.000 2.626 195 S HA 0.128 4.598 4.470 0.000 0.000 0.303 195 S C 0.185 174.798 174.600 0.021 0.000 1.256 195 S CA 0.389 58.598 58.200 0.014 0.000 1.069 195 S CB -0.276 62.943 63.200 0.031 0.000 0.807 195 S HN 0.475 nan 8.310 nan 0.000 0.500 196 I N 4.164 124.749 120.570 0.024 0.000 2.569 196 I HA 0.507 4.677 4.170 0.000 0.000 0.296 196 I C 0.262 176.412 176.117 0.055 0.000 1.028 196 I CA -0.552 60.765 61.300 0.028 0.000 1.082 196 I CB 1.856 39.864 38.000 0.013 0.000 1.264 196 I HN 0.568 nan 8.210 nan 0.000 0.429 197 N N 1.911 120.638 118.700 0.045 0.000 2.732 197 N HA 0.172 4.912 4.740 0.000 0.000 0.259 197 N C -0.804 174.648 175.510 -0.097 0.000 1.402 197 N CA -0.640 52.437 53.050 0.044 0.000 0.829 197 N CB 1.949 40.564 38.487 0.214 0.000 1.495 197 N HN 0.568 nan 8.380 nan 0.000 0.511 198 H N 0.218 119.086 119.070 -0.337 0.000 3.157 198 H HA 0.060 4.617 4.556 0.000 0.000 0.299 198 H C 0.902 175.998 175.328 -0.387 0.000 0.961 198 H CA 2.433 58.267 56.048 -0.357 0.000 1.428 198 H CB 0.066 29.551 29.762 -0.462 0.000 1.459 198 H HN 0.913 nan 8.280 nan 0.000 0.566 199 G N 4.929 113.328 108.800 -0.668 0.000 2.284 199 G HA2 -0.258 3.702 3.960 0.000 0.000 0.201 199 G HA3 -0.258 3.702 3.960 0.000 0.000 0.201 199 G C 1.154 175.898 174.900 -0.260 0.000 0.998 199 G CA 0.156 44.956 45.100 -0.500 0.000 0.651 199 G HN 0.604 nan 8.290 nan 0.000 0.489 200 N N 0.685 119.281 118.700 -0.173 0.000 2.415 200 N HA 0.066 4.806 4.740 0.000 0.000 0.176 200 N C 1.209 176.681 175.510 -0.062 0.000 1.042 200 N CA 0.920 53.920 53.050 -0.084 0.000 0.902 200 N CB 0.186 38.651 38.487 -0.036 0.000 0.986 200 N HN 0.414 nan 8.380 nan 0.000 0.447 201 S N -0.333 115.328 115.700 -0.065 0.000 2.673 201 S HA 0.191 4.661 4.470 0.000 0.000 0.308 201 S C 1.304 175.884 174.600 -0.034 0.000 1.246 201 S CA 1.007 59.203 58.200 -0.007 0.000 1.077 201 S CB -0.175 63.061 63.200 0.059 0.000 0.814 201 S HN 0.613 nan 8.310 nan 0.000 0.503 202 G N 3.316 112.116 108.800 0.001 0.000 2.213 202 G HA2 -0.177 3.784 3.960 0.000 0.000 0.236 202 G HA3 -0.177 3.784 3.960 0.000 0.000 0.236 202 G C 0.641 175.537 174.900 -0.007 0.000 0.991 202 G CA 0.174 45.270 45.100 -0.008 0.000 0.629 202 G HN 1.255 nan 8.290 nan 0.000 0.517 203 G N 0.132 108.924 108.800 -0.012 0.000 2.570 203 G HA2 0.681 4.641 3.960 0.000 0.000 0.276 203 G HA3 0.681 4.641 3.960 0.000 0.000 0.276 203 G C 0.358 175.262 174.900 0.007 0.000 1.346 203 G CA 0.548 45.643 45.100 -0.008 0.000 1.034 203 G HN 1.599 nan 8.290 nan 0.000 0.512 204 A N -1.138 121.684 122.820 0.004 0.000 2.340 204 A HA 0.701 5.021 4.320 0.000 0.000 0.331 204 A C -0.674 176.911 177.584 0.003 0.000 1.140 204 A CA -0.593 51.448 52.037 0.007 0.000 0.801 204 A CB 1.334 20.332 19.000 -0.002 0.000 1.234 204 A HN 0.563 nan 8.150 nan 0.000 0.469 205 L N 3.238 124.465 121.223 0.007 0.000 2.298 205 L HA 0.601 4.941 4.340 0.000 0.000 0.284 205 L C -0.723 176.131 176.870 -0.026 0.000 1.013 205 L CA -0.663 54.175 54.840 -0.003 0.000 0.824 205 L CB 1.411 43.481 42.059 0.018 0.000 1.221 205 L HN 0.718 nan 8.230 nan 0.000 0.418 206 V N 1.385 121.272 119.914 -0.045 0.000 2.914 206 V HA 0.622 4.742 4.120 0.000 0.000 0.314 206 V C -0.397 175.648 176.094 -0.081 0.000 1.084 206 V CA -0.979 61.280 62.300 -0.068 0.000 0.963 206 V CB 1.861 33.647 31.823 -0.061 0.000 1.025 206 V HN 0.821 nan 8.190 nan 0.000 0.432 207 N N 1.589 120.236 118.700 -0.089 0.000 2.418 207 N HA 0.220 4.960 4.740 0.000 0.000 0.283 207 N C 1.085 176.546 175.510 -0.082 0.000 1.267 207 N CA -0.050 52.945 53.050 -0.092 0.000 0.975 207 N CB 0.253 38.695 38.487 -0.076 0.000 1.167 207 N HN 0.992 nan 8.380 nan 0.000 0.581 208 S N -1.632 114.024 115.700 -0.073 0.000 2.595 208 S HA 0.024 4.494 4.470 0.000 0.000 0.235 208 S C 1.048 175.669 174.600 0.035 0.000 0.974 208 S CA 0.193 58.394 58.200 0.003 0.000 0.942 208 S CB -0.812 62.440 63.200 0.086 0.000 0.766 208 S HN 0.532 nan 8.310 nan 0.000 0.536 209 L N 0.283 121.503 121.223 -0.005 0.000 2.808 209 L HA 0.417 4.757 4.340 0.000 0.000 0.246 209 L C 1.635 178.490 176.870 -0.025 0.000 1.153 209 L CA 0.160 54.996 54.840 -0.007 0.000 0.956 209 L CB -0.126 41.923 42.059 -0.017 0.000 1.270 209 L HN 0.490 nan 8.230 nan 0.000 0.528 210 G N 0.529 109.310 108.800 -0.032 0.000 2.168 210 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 210 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 210 G C 0.147 175.002 174.900 -0.076 0.000 0.977 210 G CA 0.080 45.154 45.100 -0.042 0.000 0.659 210 G HN 0.472 nan 8.290 nan 0.000 0.533 211 E N -0.516 119.620 120.200 -0.106 0.000 2.373 211 E HA 0.447 4.797 4.350 0.000 0.000 0.267 211 E C 0.349 176.815 176.600 -0.224 0.000 1.032 211 E CA -0.777 55.516 56.400 -0.179 0.000 0.889 211 E CB 1.140 30.717 29.700 -0.206 0.000 0.984 211 E HN 0.205 nan 8.360 nan 0.000 0.425 212 L N 3.366 124.404 121.223 -0.308 0.000 2.367 212 L HA 0.012 4.352 4.340 0.000 0.000 0.275 212 L C 0.394 177.036 176.870 -0.379 0.000 1.129 212 L CA 0.609 55.287 54.840 -0.270 0.000 0.839 212 L CB 0.616 42.558 42.059 -0.196 0.000 1.133 212 L HN 0.702 nan 8.230 nan 0.000 0.453 213 M N 3.115 122.654 119.600 -0.103 0.000 2.538 213 M HA 0.461 4.941 4.480 0.000 0.000 0.259 213 M C 0.666 177.090 176.300 0.207 0.000 1.217 213 M CA 0.479 55.818 55.300 0.066 0.000 1.131 213 M CB -0.032 32.580 32.600 0.020 0.000 1.382 213 M HN 0.671 nan 8.290 nan 0.000 0.520 214 G N 0.356 109.236 108.800 0.134 0.000 2.349 214 G HA2 0.471 4.431 3.960 0.000 0.000 0.294 214 G HA3 0.471 4.431 3.960 0.000 0.000 0.294 214 G C -1.729 173.227 174.900 0.093 0.000 1.380 214 G CA -0.699 44.483 45.100 0.137 0.000 0.811 214 G HN -0.020 nan 8.290 nan 0.000 0.519 215 I N 1.663 122.287 120.570 0.090 0.000 2.359 215 I HA 0.244 4.414 4.170 0.000 0.000 0.284 215 I C 0.325 176.486 176.117 0.075 0.000 1.018 215 I CA -1.005 60.337 61.300 0.069 0.000 1.173 215 I CB 0.315 38.352 38.000 0.062 0.000 1.326 215 I HN 0.482 nan 8.210 nan 0.000 0.462 216 N N 3.535 122.272 118.700 0.062 0.000 2.293 216 N HA -0.004 4.736 4.740 0.000 0.000 0.253 216 N C 0.714 176.272 175.510 0.080 0.000 1.248 216 N CA 0.716 53.808 53.050 0.069 0.000 0.845 216 N CB 1.092 39.603 38.487 0.040 0.000 1.073 216 N HN 0.643 nan 8.380 nan 0.000 0.464 217 T N 1.589 116.211 114.554 0.113 0.000 2.747 217 T HA 0.472 4.822 4.350 0.000 0.000 0.236 217 T C -0.012 174.758 174.700 0.116 0.000 1.046 217 T CA -0.632 61.538 62.100 0.117 0.000 1.054 217 T CB 0.201 69.147 68.868 0.130 0.000 2.287 217 T HN 0.205 nan 8.240 nan 0.000 0.523 218 L N 1.199 122.491 121.223 0.115 0.000 2.454 218 L HA 0.510 4.850 4.340 0.000 0.000 0.256 218 L C 0.778 177.754 176.870 0.176 0.000 1.136 218 L CA -0.595 54.299 54.840 0.091 0.000 0.804 218 L CB 1.276 43.339 42.059 0.005 0.000 1.181 218 L HN 0.475 nan 8.230 nan 0.000 0.469 219 S N -0.511 115.271 115.700 0.137 0.000 2.666 219 S HA 0.473 4.943 4.470 0.000 0.000 0.279 219 S C -0.815 173.954 174.600 0.282 0.000 1.149 219 S CA -0.466 57.834 58.200 0.166 0.000 1.020 219 S CB 0.772 64.029 63.200 0.094 0.000 1.127 219 S HN 0.292 nan 8.310 nan 0.000 0.537 220 F N 0.312 120.314 119.950 0.087 0.000 2.450 220 F HA 0.564 5.092 4.527 0.001 0.000 0.332 220 F C -0.151 175.682 175.800 0.055 0.000 1.093 220 F CA 0.038 58.112 58.000 0.124 0.000 1.003 220 F CB 1.102 40.180 39.000 0.130 0.000 1.151 220 F HN 0.607 nan 8.300 nan 0.000 0.474 221 D N 3.014 123.037 120.400 -0.629 0.000 2.452 221 D HA 0.634 5.274 4.640 0.000 0.000 0.226 221 D C -1.016 174.957 176.300 -0.545 0.000 1.366 221 D CA 0.140 53.888 54.000 -0.419 0.000 0.986 221 D CB 0.990 41.676 40.800 -0.190 0.000 1.420 221 D HN 0.931 nan 8.370 nan 0.000 0.583 228 T N 3.267 117.837 114.554 0.026 0.000 3.133 228 T HA 0.572 4.922 4.350 0.000 0.000 0.368 228 T C -2.725 172.005 174.700 0.049 0.000 1.190 228 T CA -0.636 61.480 62.100 0.027 0.000 1.282 228 T CB 0.559 69.439 68.868 0.019 0.000 1.042 228 T HN 0.450 nan 8.240 nan 0.000 0.536 229 P HA 0.260 nan 4.420 nan 0.000 0.267 229 P C -0.486 176.867 177.300 0.087 0.000 1.201 229 P CA -0.017 63.156 63.100 0.121 0.000 0.775 229 P CB 0.658 32.512 31.700 0.258 0.000 0.854 230 E N -0.505 119.735 120.200 0.066 0.000 2.367 230 E HA 0.452 4.802 4.350 0.000 0.000 0.273 230 E C 0.287 176.894 176.600 0.011 0.000 0.903 230 E CA -0.527 55.895 56.400 0.038 0.000 0.764 230 E CB 1.109 30.826 29.700 0.028 0.000 1.252 230 E HN 0.685 nan 8.360 nan 0.000 0.446 231 G N 3.205 112.003 108.800 -0.004 0.000 2.233 231 G HA2 -0.245 3.715 3.960 0.000 0.000 0.270 231 G HA3 -0.245 3.715 3.960 0.000 0.000 0.270 231 G C -0.031 174.816 174.900 -0.090 0.000 1.011 231 G CA 0.779 45.857 45.100 -0.036 0.000 0.762 231 G HN 0.429 nan 8.290 nan 0.000 0.511 232 I N 0.853 121.359 120.570 -0.107 0.000 2.390 232 I HA 0.608 4.778 4.170 0.000 0.000 0.283 232 I C 0.695 176.596 176.117 -0.361 0.000 1.016 232 I CA -0.281 60.862 61.300 -0.261 0.000 1.151 232 I CB 1.524 39.382 38.000 -0.237 0.000 1.293 232 I HN 0.187 nan 8.210 nan 0.000 0.458 233 G N 5.074 113.556 108.800 -0.529 0.000 2.619 233 G HA2 0.795 4.755 3.960 0.000 0.000 0.296 233 G HA3 0.795 4.755 3.960 0.000 0.000 0.296 233 G C -1.405 173.078 174.900 -0.696 0.000 1.334 233 G CA -0.411 44.403 45.100 -0.477 0.000 0.934 233 G HN 0.283 nan 8.290 nan 0.000 0.476 234 F N -0.174 119.805 119.950 0.047 0.000 2.598 234 F HA 0.864 5.391 4.527 0.000 0.000 0.327 234 F C 0.520 176.366 175.800 0.078 0.000 1.057 234 F CA -0.700 57.342 58.000 0.070 0.000 0.957 234 F CB 2.668 41.682 39.000 0.023 0.000 1.278 234 F HN 0.740 nan 8.300 nan 0.000 0.484 235 A N 0.889 123.905 122.820 0.327 0.000 2.606 235 A HA 0.796 5.116 4.320 0.000 0.000 0.293 235 A C -1.885 175.823 177.584 0.206 0.000 1.082 235 A CA -0.609 51.550 52.037 0.205 0.000 0.685 235 A CB 1.172 20.256 19.000 0.140 0.000 1.284 235 A HN 0.511 nan 8.150 nan 0.000 0.408 236 I N 2.001 122.657 120.570 0.144 0.000 2.342 236 I HA 0.390 4.560 4.170 0.000 0.000 0.291 236 I C -2.150 174.022 176.117 0.091 0.000 1.010 236 I CA -1.986 59.383 61.300 0.115 0.000 1.308 236 I CB 1.061 39.109 38.000 0.080 0.000 1.400 236 I HN 0.330 nan 8.210 nan 0.000 0.488 237 P HA -0.105 nan 4.420 nan 0.000 0.268 237 P C 0.717 178.035 177.300 0.029 0.000 1.189 237 P CA 0.267 63.381 63.100 0.023 0.000 0.771 237 P CB 0.235 31.887 31.700 -0.080 0.000 0.822 238 F N 1.409 121.350 119.950 -0.014 0.000 2.186 238 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 238 F C 1.711 177.499 175.800 -0.019 0.000 1.090 238 F CA 1.125 59.116 58.000 -0.015 0.000 1.307 238 F CB -1.098 37.890 39.000 -0.020 0.000 1.019 238 F HN 0.148 nan 8.300 nan 0.000 0.489 239 Q N 1.088 120.240 119.800 -1.080 0.000 2.226 239 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 239 Q C 2.407 178.220 176.000 -0.312 0.000 0.975 239 Q CA 1.347 56.684 55.803 -0.776 0.000 0.866 239 Q CB -0.392 27.875 28.738 -0.785 0.000 0.915 239 Q HN 0.611 nan 8.270 nan 0.000 0.440 240 L N -0.498 120.593 121.223 -0.221 0.000 2.168 240 L HA 0.021 4.361 4.340 0.000 0.000 0.203 240 L C 2.177 179.013 176.870 -0.057 0.000 1.078 240 L CA 0.778 55.550 54.840 -0.112 0.000 0.780 240 L CB -0.307 41.704 42.059 -0.080 0.000 0.939 240 L HN 0.096 nan 8.230 nan 0.000 0.451 241 A N -0.446 122.359 122.820 -0.025 0.000 1.917 241 A HA -0.247 4.073 4.320 0.000 0.000 0.219 241 A C 2.210 179.797 177.584 0.005 0.000 1.182 241 A CA 2.555 54.600 52.037 0.014 0.000 0.633 241 A CB -1.048 17.986 19.000 0.057 0.000 0.819 241 A HN 0.441 nan 8.150 nan 0.000 0.448 242 T N -0.241 114.317 114.554 0.007 0.000 2.643 242 T HA -0.138 4.212 4.350 0.000 0.000 0.264 242 T C 1.941 176.623 174.700 -0.029 0.000 1.045 242 T CA 1.732 63.836 62.100 0.005 0.000 1.155 242 T CB -0.240 68.649 68.868 0.034 0.000 0.863 242 T HN 0.542 nan 8.240 nan 0.000 0.420 243 K N 0.407 120.778 120.400 -0.048 0.000 2.160 243 K HA -0.037 4.284 4.320 0.000 0.000 0.206 243 K C 2.169 178.741 176.600 -0.046 0.000 1.047 243 K CA 1.119 57.375 56.287 -0.051 0.000 0.930 243 K CB -0.302 32.162 32.500 -0.061 0.000 0.720 243 K HN 0.383 nan 8.250 nan 0.000 0.450 244 I N 0.698 121.244 120.570 -0.039 0.000 2.286 244 I HA -0.247 3.924 4.170 0.000 0.000 0.245 244 I C 2.592 178.684 176.117 -0.042 0.000 1.104 244 I CA 0.764 62.044 61.300 -0.033 0.000 1.397 244 I CB -0.110 37.878 38.000 -0.020 0.000 1.072 244 I HN 0.243 nan 8.210 nan 0.000 0.417 245 M N 0.821 120.394 119.600 -0.046 0.000 2.065 245 M HA -0.273 4.207 4.480 0.000 0.000 0.259 245 M C 1.890 178.120 176.300 -0.116 0.000 1.071 245 M CA 2.069 57.325 55.300 -0.073 0.000 1.109 245 M CB -0.350 32.209 32.600 -0.067 0.000 1.313 245 M HN 0.178 nan 8.290 nan 0.000 0.408 246 D N 0.478 120.814 120.400 -0.107 0.000 2.133 246 D HA -0.250 4.390 4.640 0.000 0.000 0.192 246 D C 1.828 178.070 176.300 -0.097 0.000 1.001 246 D CA 1.811 55.742 54.000 -0.116 0.000 0.844 246 D CB -0.359 40.393 40.800 -0.079 0.000 0.944 246 D HN 0.470 nan 8.370 nan 0.000 0.447 247 K N 0.788 121.146 120.400 -0.069 0.000 1.978 247 K HA -0.147 4.174 4.320 0.000 0.000 0.214 247 K C 2.495 179.061 176.600 -0.056 0.000 1.049 247 K CA 0.927 57.183 56.287 -0.053 0.000 0.939 247 K CB -0.372 32.105 32.500 -0.039 0.000 0.721 247 K HN 0.021 nan 8.250 nan 0.000 0.441 248 L N 0.991 122.182 121.223 -0.054 0.000 2.064 248 L HA -0.218 4.122 4.340 0.000 0.000 0.216 248 L C 1.955 178.789 176.870 -0.059 0.000 1.077 248 L CA 1.234 56.048 54.840 -0.044 0.000 0.766 248 L CB -0.462 41.575 42.059 -0.036 0.000 0.890 248 L HN 0.325 nan 8.230 nan 0.000 0.435 249 I N 0.193 120.689 120.570 -0.124 0.000 3.535 249 I HA -0.093 4.078 4.170 0.000 0.000 0.307 249 I C 0.388 176.450 176.117 -0.091 0.000 1.200 249 I CA 0.646 61.843 61.300 -0.171 0.000 1.193 249 I CB -0.527 37.217 38.000 -0.428 0.000 1.003 249 I HN 0.193 nan 8.210 nan 0.000 0.505 250 R N 1.821 122.290 120.500 -0.051 0.000 2.718 250 R HA 0.208 4.548 4.340 0.000 0.000 0.266 250 R C -1.142 175.151 176.300 -0.012 0.000 1.776 250 R CA -0.355 55.728 56.100 -0.028 0.000 1.567 250 R CB 0.642 30.922 30.300 -0.034 0.000 1.336 250 R HN 0.276 nan 8.270 nan 0.000 0.619 251 D N 0.000 120.400 120.400 0.001 0.000 6.856 251 D HA 0.000 4.640 4.640 0.000 0.000 0.175 251 D CA 0.000 54.004 54.000 0.007 0.000 0.868 251 D CB 0.000 40.807 40.800 0.012 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683