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 3g71_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKQDGRARRV PQAVKGRSAH PPKTEKDRSL DATA SEQUENCE DLNDKERQLA VRSALAATAD ADLVADRGHE FDRDEVPVVV SDDFEDLVKT DATA SEQUENCE QEVVSLLEAL DVHADIDRAD ETKIKAGQGS ARGRKYRRPA SILFVTSDEP DATA SEQUENCE STAARNLAGA DVATASEVNT EDLAPGGAPG RLTVFTESAL AEVAER 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 0.000 176.257 176.300 -0.071 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 Q N 0.884 120.641 119.800 -0.072 0.000 2.342 2 Q HA 0.863 5.203 4.340 -0.000 0.000 0.267 2 Q C -1.228 174.711 176.000 -0.102 0.000 1.038 2 Q CA -0.756 54.996 55.803 -0.084 0.000 0.832 2 Q CB 1.980 30.680 28.738 -0.064 0.000 1.323 2 Q HN 0.643 nan 8.270 nan 0.000 0.448 3 A N 1.443 124.189 122.820 -0.123 0.000 2.335 3 A HA 0.647 4.967 4.320 -0.000 0.000 0.304 3 A C -0.661 176.861 177.584 -0.103 0.000 1.118 3 A CA -0.824 51.136 52.037 -0.129 0.000 0.757 3 A CB 0.893 19.767 19.000 -0.211 0.000 1.188 3 A HN 0.680 nan 8.150 nan 0.000 0.460 4 T N 3.659 118.169 114.554 -0.074 0.000 2.779 4 T HA 0.364 4.714 4.350 -0.000 0.000 0.296 4 T C 0.364 174.957 174.700 -0.178 0.000 0.938 4 T CA 0.418 62.428 62.100 -0.150 0.000 1.119 4 T CB -0.257 68.504 68.868 -0.178 0.000 0.891 4 T HN 0.431 nan 8.240 nan 0.000 0.526 5 I N 3.305 123.741 120.570 -0.223 0.000 2.472 5 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 5 I C -0.492 175.453 176.117 -0.287 0.000 1.016 5 I CA -0.674 60.544 61.300 -0.136 0.000 1.348 5 I CB 0.577 38.529 38.000 -0.080 0.000 1.417 5 I HN 0.561 nan 8.210 nan 0.000 0.521 6 Y N 2.763 123.056 120.300 -0.012 0.000 2.446 6 Y HA 0.281 4.830 4.550 -0.000 0.000 0.345 6 Y C -0.061 175.852 175.900 0.021 0.000 0.984 6 Y CA -1.124 56.977 58.100 0.002 0.000 1.058 6 Y CB 1.358 39.817 38.460 -0.001 0.000 1.220 6 Y HN 0.612 nan 8.280 nan 0.000 0.455 7 D N 0.453 120.957 120.400 0.173 0.000 2.423 7 D HA 0.190 4.830 4.640 -0.000 0.000 0.255 7 D C 0.549 176.940 176.300 0.151 0.000 1.174 7 D CA -0.595 53.483 54.000 0.130 0.000 1.008 7 D CB 0.872 41.721 40.800 0.082 0.000 1.101 7 D HN 0.523 nan 8.370 nan 0.000 0.516 8 L N -0.304 120.998 121.223 0.132 0.000 2.651 8 L HA -0.067 4.273 4.340 -0.000 0.000 0.236 8 L C 0.550 177.482 176.870 0.104 0.000 1.173 8 L CA 0.892 55.812 54.840 0.133 0.000 0.843 8 L CB -0.537 41.592 42.059 0.117 0.000 0.964 8 L HN 0.448 nan 8.230 nan 0.000 0.454 9 D N -0.488 119.971 120.400 0.099 0.000 2.441 9 D HA 0.114 4.754 4.640 -0.000 0.000 0.210 9 D C 1.375 177.729 176.300 0.090 0.000 1.102 9 D CA 0.891 54.939 54.000 0.079 0.000 0.840 9 D CB 1.140 41.978 40.800 0.064 0.000 0.990 9 D HN 0.294 nan 8.370 nan 0.000 0.505 10 G N 1.922 110.800 108.800 0.131 0.000 2.165 10 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.226 10 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.226 10 G C -0.132 174.930 174.900 0.270 0.000 1.035 10 G CA -0.438 44.755 45.100 0.155 0.000 0.744 10 G HN 0.128 nan 8.290 nan 0.000 0.501 11 N N 0.547 119.400 118.700 0.255 0.000 2.319 11 N HA 0.595 5.335 4.740 -0.000 0.000 0.305 11 N C 0.471 176.021 175.510 0.066 0.000 1.103 11 N CA 0.219 53.370 53.050 0.169 0.000 0.815 11 N CB 1.459 39.995 38.487 0.081 0.000 1.288 11 N HN 0.460 nan 8.380 nan 0.000 0.493 12 T N -1.947 112.546 114.554 -0.101 0.000 2.902 12 T HA 0.062 4.412 4.350 -0.000 0.000 0.301 12 T C 0.043 174.629 174.700 -0.189 0.000 1.012 12 T CA -0.120 61.778 62.100 -0.338 0.000 1.151 12 T CB 0.666 69.364 68.868 -0.284 0.000 0.946 12 T HN 0.390 nan 8.240 nan 0.000 0.542 13 D N 2.272 122.546 120.400 -0.211 0.000 2.879 13 D HA 0.396 5.036 4.640 -0.000 0.000 0.351 13 D C 0.806 177.040 176.300 -0.108 0.000 1.239 13 D CA 0.354 54.289 54.000 -0.109 0.000 0.771 13 D CB -0.089 40.678 40.800 -0.055 0.000 1.176 13 D HN 1.177 nan 8.370 nan 0.000 0.496 14 G N 1.883 110.611 108.800 -0.119 0.000 2.615 14 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 14 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 14 G C -0.787 174.039 174.900 -0.123 0.000 1.339 14 G CA -0.131 44.910 45.100 -0.099 0.000 0.884 14 G HN 0.468 nan 8.290 nan 0.000 0.559 15 E N -2.470 117.673 120.200 -0.095 0.000 2.422 15 E HA 0.557 4.907 4.350 -0.000 0.000 0.289 15 E C -1.225 175.327 176.600 -0.079 0.000 0.985 15 E CA -1.130 55.211 56.400 -0.098 0.000 0.812 15 E CB 1.601 31.240 29.700 -0.101 0.000 1.226 15 E HN 0.933 nan 8.360 nan 0.000 0.419 16 V N 1.409 121.271 119.914 -0.086 0.000 2.919 16 V HA 0.286 4.406 4.120 -0.000 0.000 0.316 16 V C -0.610 175.425 176.094 -0.098 0.000 1.077 16 V CA -0.912 61.340 62.300 -0.080 0.000 0.977 16 V CB 1.909 33.688 31.823 -0.073 0.000 1.039 16 V HN 0.738 nan 8.190 nan 0.000 0.441 17 D N 2.283 122.631 120.400 -0.086 0.000 2.434 17 D HA 0.247 4.886 4.640 -0.000 0.000 0.252 17 D C -0.201 176.019 176.300 -0.133 0.000 1.185 17 D CA -0.040 53.905 54.000 -0.091 0.000 0.886 17 D CB 0.578 41.340 40.800 -0.063 0.000 1.148 17 D HN 0.337 nan 8.370 nan 0.000 0.483 18 L N 5.919 127.039 121.223 -0.172 0.000 2.433 18 L HA 0.231 4.571 4.340 -0.000 0.000 0.275 18 L C -2.014 174.746 176.870 -0.183 0.000 1.128 18 L CA -1.349 53.319 54.840 -0.287 0.000 0.875 18 L CB -0.081 41.783 42.059 -0.324 0.000 1.171 18 L HN 0.301 nan 8.230 nan 0.000 0.463 19 P HA -0.025 nan 4.420 nan 0.000 0.267 19 P C -0.109 177.263 177.300 0.120 0.000 1.201 19 P CA -0.082 63.026 63.100 0.014 0.000 0.775 19 P CB 0.654 32.391 31.700 0.061 0.000 0.854 20 D N 0.656 121.105 120.400 0.082 0.000 2.190 20 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 20 D C 1.715 178.067 176.300 0.087 0.000 0.992 20 D CA 1.401 55.445 54.000 0.072 0.000 0.854 20 D CB -0.583 40.240 40.800 0.037 0.000 0.936 20 D HN 0.271 nan 8.370 nan 0.000 0.462 21 V N -1.773 118.200 119.914 0.099 0.000 2.720 21 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 21 V C 1.802 177.847 176.094 -0.082 0.000 1.082 21 V CA 1.148 63.443 62.300 -0.009 0.000 1.101 21 V CB -1.137 30.637 31.823 -0.081 0.000 0.693 21 V HN -0.028 nan 8.190 nan 0.000 0.479 22 F N 0.966 120.885 119.950 -0.052 0.000 2.802 22 F HA 0.228 4.755 4.527 -0.000 0.000 0.300 22 F C 2.080 177.859 175.800 -0.034 0.000 1.168 22 F CA 0.780 58.748 58.000 -0.053 0.000 1.433 22 F CB -0.315 38.633 39.000 -0.087 0.000 1.115 22 F HN 0.259 nan 8.300 nan 0.000 0.582 23 E N -1.063 119.200 120.200 0.105 0.000 2.538 23 E HA 0.087 4.437 4.350 -0.000 0.000 0.207 23 E C 0.209 176.822 176.600 0.021 0.000 1.002 23 E CA -0.044 56.391 56.400 0.058 0.000 0.952 23 E CB 0.381 30.111 29.700 0.050 0.000 1.031 23 E HN 0.053 nan 8.360 nan 0.000 0.476 24 T N 3.918 118.469 114.554 -0.005 0.000 2.901 24 T HA 0.119 4.469 4.350 -0.000 0.000 0.301 24 T C -2.196 172.494 174.700 -0.017 0.000 1.012 24 T CA -1.165 60.923 62.100 -0.021 0.000 1.135 24 T CB 0.698 69.536 68.868 -0.049 0.000 0.936 24 T HN 0.024 nan 8.240 nan 0.000 0.539 25 P HA 0.124 nan 4.420 nan 0.000 0.271 25 P C -0.343 176.950 177.300 -0.011 0.000 1.220 25 P CA -0.348 62.749 63.100 -0.006 0.000 0.768 25 P CB 0.372 32.071 31.700 -0.003 0.000 0.848 26 V N 5.130 125.040 119.914 -0.007 0.000 2.493 26 V HA -0.013 4.107 4.120 -0.000 0.000 0.292 26 V C 1.243 177.333 176.094 -0.006 0.000 1.016 26 V CA 0.664 62.959 62.300 -0.008 0.000 1.097 26 V CB -0.769 31.054 31.823 0.001 0.000 0.947 26 V HN 0.537 nan 8.190 nan 0.000 0.479 27 R N 3.317 123.812 120.500 -0.010 0.000 2.494 27 R HA 0.260 4.600 4.340 -0.000 0.000 0.284 27 R C 1.341 177.638 176.300 -0.006 0.000 1.525 27 R CA 0.385 56.480 56.100 -0.007 0.000 1.460 27 R CB 0.753 31.047 30.300 -0.010 0.000 1.134 27 R HN 0.863 nan 8.270 nan 0.000 0.592 28 S N 0.985 116.684 115.700 -0.002 0.000 2.419 28 S HA -0.220 4.250 4.470 -0.000 0.000 0.235 28 S C 1.438 176.037 174.600 -0.001 0.000 1.019 28 S CA 1.430 59.630 58.200 -0.000 0.000 0.982 28 S CB -0.164 63.039 63.200 0.004 0.000 0.789 28 S HN 0.729 nan 8.310 nan 0.000 0.490 29 D N 1.910 122.309 120.400 -0.001 0.000 2.149 29 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 29 D C 2.022 178.320 176.300 -0.003 0.000 0.972 29 D CA 0.751 54.751 54.000 -0.001 0.000 0.835 29 D CB -0.504 40.295 40.800 -0.001 0.000 0.966 29 D HN 0.474 nan 8.370 nan 0.000 0.476 30 L N 0.056 121.277 121.223 -0.005 0.000 2.179 30 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 30 L C 2.754 179.620 176.870 -0.007 0.000 1.096 30 L CA 0.394 55.230 54.840 -0.006 0.000 0.779 30 L CB -0.154 41.900 42.059 -0.009 0.000 0.922 30 L HN -0.035 nan 8.230 nan 0.000 0.443 31 I N -0.272 120.294 120.570 -0.008 0.000 2.202 31 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 31 I C 2.605 178.720 176.117 -0.004 0.000 1.091 31 I CA 1.402 62.697 61.300 -0.008 0.000 1.368 31 I CB -0.746 37.249 38.000 -0.009 0.000 1.058 31 I HN 0.222 nan 8.210 nan 0.000 0.410 32 G N 0.618 109.416 108.800 -0.002 0.000 2.450 32 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 32 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 32 G C 1.712 176.612 174.900 0.000 0.000 1.130 32 G CA 0.796 45.896 45.100 0.000 0.000 0.760 32 G HN 0.311 nan 8.290 nan 0.000 0.557 33 K N 0.377 120.776 120.400 -0.001 0.000 2.062 33 K HA 0.180 4.500 4.320 -0.000 0.000 0.205 33 K C 2.758 179.357 176.600 -0.000 0.000 1.051 33 K CA 1.000 57.287 56.287 -0.000 0.000 0.941 33 K CB -0.231 32.268 32.500 -0.001 0.000 0.719 33 K HN 0.186 nan 8.250 nan 0.000 0.440 34 A N 0.503 123.322 122.820 -0.002 0.000 1.969 34 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 34 A C 2.095 179.679 177.584 -0.000 0.000 1.169 34 A CA 1.172 53.207 52.037 -0.002 0.000 0.635 34 A CB -0.280 18.717 19.000 -0.005 0.000 0.810 34 A HN 0.167 nan 8.150 nan 0.000 0.445 35 V N -0.473 119.441 119.914 -0.000 0.000 2.407 35 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 35 V C 2.533 178.629 176.094 0.003 0.000 1.041 35 V CA 1.792 64.093 62.300 0.002 0.000 1.040 35 V CB -0.687 31.137 31.823 0.002 0.000 0.671 35 V HN 0.502 nan 8.190 nan 0.000 0.455 36 R N -0.068 120.434 120.500 0.003 0.000 2.120 36 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 36 R C 2.334 178.637 176.300 0.006 0.000 1.123 36 R CA 1.451 57.554 56.100 0.005 0.000 0.975 36 R CB -0.387 29.916 30.300 0.004 0.000 0.866 36 R HN 0.548 nan 8.270 nan 0.000 0.446 37 A N 0.596 123.419 122.820 0.005 0.000 1.897 37 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 37 A C 2.275 179.863 177.584 0.007 0.000 1.181 37 A CA 1.399 53.440 52.037 0.006 0.000 0.620 37 A CB -0.474 18.529 19.000 0.004 0.000 0.821 37 A HN 0.387 nan 8.150 nan 0.000 0.443 38 A N -0.619 122.204 122.820 0.006 0.000 1.930 38 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 38 A C 2.099 179.688 177.584 0.008 0.000 1.175 38 A CA 1.597 53.638 52.037 0.006 0.000 0.627 38 A CB -0.527 18.476 19.000 0.005 0.000 0.815 38 A HN 0.636 nan 8.150 nan 0.000 0.443 39 Q N -0.953 118.851 119.800 0.008 0.000 2.230 39 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 39 Q C 2.216 178.223 176.000 0.011 0.000 0.963 39 Q CA 1.108 56.916 55.803 0.008 0.000 0.866 39 Q CB -0.231 28.511 28.738 0.007 0.000 0.931 39 Q HN 0.691 nan 8.270 nan 0.000 0.452 40 A N 0.828 123.656 122.820 0.013 0.000 2.030 40 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 40 A C 1.572 179.168 177.584 0.020 0.000 1.164 40 A CA 0.499 52.547 52.037 0.018 0.000 0.697 40 A CB -0.009 19.002 19.000 0.018 0.000 0.827 40 A HN 0.222 nan 8.150 nan 0.000 0.457 41 N N 0.511 119.220 118.700 0.015 0.000 2.512 41 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 41 N C 1.460 176.980 175.510 0.017 0.000 1.073 41 N CA 1.262 54.321 53.050 0.015 0.000 0.911 41 N CB -0.210 38.284 38.487 0.011 0.000 0.964 41 N HN 0.790 nan 8.380 nan 0.000 0.447 42 R N -0.433 120.077 120.500 0.016 0.000 2.362 42 R HA 0.257 4.597 4.340 -0.000 0.000 0.227 42 R C -0.060 176.251 176.300 0.019 0.000 0.905 42 R CA -0.289 55.821 56.100 0.016 0.000 1.067 42 R CB 0.181 30.488 30.300 0.012 0.000 1.078 42 R HN -0.255 nan 8.270 nan 0.000 0.516 43 K N 2.397 122.812 120.400 0.025 0.000 2.322 43 K HA 0.111 4.431 4.320 -0.000 0.000 0.283 43 K C -0.445 176.185 176.600 0.051 0.000 1.042 43 K CA 0.070 56.378 56.287 0.034 0.000 0.958 43 K CB 1.096 33.623 32.500 0.045 0.000 0.984 43 K HN 0.191 nan 8.250 nan 0.000 0.473 44 Q N 1.666 121.499 119.800 0.055 0.000 2.259 44 Q HA 0.136 4.476 4.340 -0.000 0.000 0.249 44 Q C -0.660 175.426 176.000 0.144 0.000 0.914 44 Q CA -0.603 55.244 55.803 0.073 0.000 0.904 44 Q CB 0.978 29.747 28.738 0.052 0.000 1.213 44 Q HN 0.459 nan 8.270 nan 0.000 0.428 45 D N 2.242 122.714 120.400 0.121 0.000 2.383 45 D HA 0.109 4.749 4.640 -0.000 0.000 0.252 45 D C -0.669 175.747 176.300 0.194 0.000 1.166 45 D CA 0.551 54.628 54.000 0.129 0.000 0.879 45 D CB 0.318 41.147 40.800 0.048 0.000 1.164 45 D HN 0.367 nan 8.370 nan 0.000 0.462 46 Y N -0.306 119.995 120.300 0.002 0.000 2.693 46 Y HA 0.804 5.354 4.550 -0.000 0.000 0.331 46 Y C 0.108 176.008 175.900 0.001 0.000 1.092 46 Y CA -1.206 56.896 58.100 0.002 0.000 1.131 46 Y CB 1.664 40.126 38.460 0.003 0.000 1.318 46 Y HN 0.446 nan 8.280 nan 0.000 0.510 47 G N 0.226 109.048 108.800 0.037 0.000 2.368 47 G HA2 0.394 4.354 3.960 -0.000 0.000 0.301 47 G HA3 0.394 4.354 3.960 -0.000 0.000 0.301 47 G C -1.474 173.437 174.900 0.019 0.000 1.640 47 G CA -0.609 44.443 45.100 -0.080 0.000 0.941 47 G HN 1.108 nan 8.290 nan 0.000 0.695 48 S N 0.601 116.303 115.700 0.005 0.000 2.614 48 S HA 0.512 4.982 4.470 -0.000 0.000 0.265 48 S C 0.147 174.748 174.600 0.001 0.000 1.303 48 S CA -0.465 57.746 58.200 0.019 0.000 1.000 48 S CB 1.620 64.829 63.200 0.015 0.000 0.935 48 S HN 0.726 nan 8.310 nan 0.000 0.551 49 D N 0.782 121.192 120.400 0.016 0.000 2.487 49 D HA -0.011 4.629 4.640 -0.000 0.000 0.243 49 D C 1.102 177.394 176.300 -0.014 0.000 1.154 49 D CA 0.177 54.190 54.000 0.022 0.000 0.876 49 D CB 0.539 41.370 40.800 0.051 0.000 1.161 49 D HN 0.600 nan 8.370 nan 0.000 0.478 50 E N 2.985 123.149 120.200 -0.059 0.000 2.267 50 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 50 E C 0.726 177.123 176.600 -0.339 0.000 0.998 50 E CA 1.010 57.285 56.400 -0.209 0.000 0.830 50 E CB 0.025 29.551 29.700 -0.289 0.000 0.751 50 E HN 0.677 nan 8.360 nan 0.000 0.491 51 Y N -0.248 120.047 120.300 -0.009 0.000 2.507 51 Y HA 0.310 4.860 4.550 -0.000 0.000 0.254 51 Y C 0.753 176.647 175.900 -0.010 0.000 1.171 51 Y CA -0.500 57.594 58.100 -0.010 0.000 1.238 51 Y CB 0.759 39.214 38.460 -0.008 0.000 1.148 51 Y HN -0.151 nan 8.280 nan 0.000 0.525 52 A N 0.625 123.503 122.820 0.097 0.000 2.515 52 A HA 0.389 4.709 4.320 -0.000 0.000 0.263 52 A C 1.548 179.160 177.584 0.046 0.000 1.096 52 A CA 1.061 53.135 52.037 0.063 0.000 0.769 52 A CB -0.930 18.092 19.000 0.035 0.000 1.040 52 A HN 0.886 nan 8.150 nan 0.000 0.505 53 G N 1.444 110.272 108.800 0.047 0.000 2.199 53 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.254 53 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.254 53 G C 0.625 175.551 174.900 0.042 0.000 0.982 53 G CA 0.490 45.609 45.100 0.032 0.000 0.632 53 G HN 0.806 nan 8.290 nan 0.000 0.529 54 L N -0.004 121.268 121.223 0.082 0.000 2.585 54 L HA 0.286 4.626 4.340 -0.000 0.000 0.226 54 L C 1.742 178.665 176.870 0.088 0.000 1.113 54 L CA -0.129 54.775 54.840 0.107 0.000 0.876 54 L CB 0.153 42.334 42.059 0.204 0.000 1.072 54 L HN 0.114 nan 8.230 nan 0.000 0.468 55 R N 0.419 120.954 120.500 0.058 0.000 4.556 55 R HA 0.170 4.510 4.340 -0.000 0.000 0.197 55 R C -0.214 176.083 176.300 -0.004 0.000 1.791 55 R CA 0.066 56.170 56.100 0.006 0.000 1.526 55 R CB -0.106 30.193 30.300 -0.003 0.000 1.410 55 R HN -0.080 nan 8.270 nan 0.000 0.826 56 T N 0.314 114.865 114.554 -0.005 0.000 2.957 56 T HA 0.280 4.630 4.350 -0.000 0.000 0.336 56 T C -2.432 172.256 174.700 -0.020 0.000 1.462 56 T CA -1.206 60.886 62.100 -0.013 0.000 1.073 56 T CB 1.752 70.615 68.868 -0.008 0.000 1.319 56 T HN 0.155 nan 8.240 nan 0.000 0.485 57 P HA 0.395 nan 4.420 nan 0.000 0.263 57 P C 0.192 177.457 177.300 -0.058 0.000 1.448 57 P CA -0.215 62.862 63.100 -0.039 0.000 0.983 57 P CB -0.275 31.402 31.700 -0.039 0.000 1.481 58 A N 0.683 123.469 122.820 -0.057 0.000 2.598 58 A HA -0.031 4.289 4.320 -0.000 0.000 0.239 58 A C 0.338 177.855 177.584 -0.111 0.000 1.032 58 A CA 0.760 52.747 52.037 -0.083 0.000 0.760 58 A CB -0.194 18.772 19.000 -0.057 0.000 0.946 58 A HN 0.293 nan 8.150 nan 0.000 0.512 59 E N 0.868 120.955 120.200 -0.188 0.000 2.312 59 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 59 E C -0.783 175.629 176.600 -0.314 0.000 0.894 59 E CA -0.561 55.705 56.400 -0.222 0.000 0.773 59 E CB 2.020 31.571 29.700 -0.249 0.000 1.241 59 E HN 0.632 nan 8.360 nan 0.000 0.432 60 S N 1.604 117.169 115.700 -0.225 0.000 2.525 60 S HA 0.225 4.695 4.470 -0.000 0.000 0.278 60 S C 0.440 174.904 174.600 -0.227 0.000 1.234 60 S CA -0.388 57.704 58.200 -0.180 0.000 1.058 60 S CB 0.239 63.403 63.200 -0.061 0.000 0.983 60 S HN 0.492 nan 8.310 nan 0.000 0.495 61 F N 3.975 123.877 119.950 -0.080 0.000 2.407 61 F HA 0.208 4.735 4.527 -0.000 0.000 0.299 61 F C 1.953 177.647 175.800 -0.177 0.000 1.097 61 F CA 0.926 58.868 58.000 -0.097 0.000 1.422 61 F CB -0.353 38.607 39.000 -0.067 0.000 1.067 61 F HN 0.980 nan 8.300 nan 0.000 0.539 62 G N -0.127 108.571 108.800 -0.171 0.000 2.542 62 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 62 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 62 G C -0.279 174.297 174.900 -0.541 0.000 1.286 62 G CA -0.475 44.270 45.100 -0.591 0.000 0.904 62 G HN 0.169 nan 8.290 nan 0.000 0.577 63 S N 0.593 116.101 115.700 -0.320 0.000 2.580 63 S HA 0.565 5.035 4.470 -0.000 0.000 0.274 63 S C 1.282 175.882 174.600 0.001 0.000 1.329 63 S CA 1.268 59.474 58.200 0.011 0.000 1.036 63 S CB 1.159 64.421 63.200 0.104 0.000 0.919 63 S HN 2.447 nan 8.310 nan 0.000 0.515 64 G N 2.300 111.114 108.800 0.024 0.000 3.288 64 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.195 64 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.195 64 G C 0.493 175.380 174.900 -0.022 0.000 1.093 64 G CA -0.240 44.858 45.100 -0.003 0.000 0.852 64 G HN 0.662 nan 8.290 nan 0.000 0.453 65 R N 1.213 121.691 120.500 -0.036 0.000 2.466 65 R HA 0.515 4.855 4.340 -0.000 0.000 0.279 65 R C 1.387 177.672 176.300 -0.025 0.000 0.976 65 R CA 0.633 56.696 56.100 -0.062 0.000 1.081 65 R CB 0.296 30.507 30.300 -0.149 0.000 1.215 65 R HN 1.467 nan 8.270 nan 0.000 0.546 66 G N 1.104 109.909 108.800 0.009 0.000 2.221 66 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.265 66 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.265 66 G C -0.370 174.551 174.900 0.036 0.000 1.041 66 G CA 0.339 45.452 45.100 0.022 0.000 0.807 66 G HN 0.515 nan 8.290 nan 0.000 0.502 67 Q N -1.041 118.796 119.800 0.063 0.000 2.433 67 Q HA 0.740 5.080 4.340 -0.000 0.000 0.279 67 Q C 0.309 176.399 176.000 0.151 0.000 1.105 67 Q CA -0.436 55.418 55.803 0.084 0.000 0.815 67 Q CB 1.953 30.736 28.738 0.075 0.000 1.403 67 Q HN 0.802 nan 8.270 nan 0.000 0.435 68 A N 0.631 123.530 122.820 0.130 0.000 2.445 68 A HA 0.107 4.427 4.320 -0.000 0.000 0.242 68 A C -0.623 177.111 177.584 0.250 0.000 1.075 68 A CA -0.015 52.111 52.037 0.150 0.000 0.777 68 A CB -0.084 18.961 19.000 0.075 0.000 1.013 68 A HN 0.774 nan 8.150 nan 0.000 0.493 69 H N 1.403 120.499 119.070 0.042 0.000 3.460 69 H HA 0.263 4.819 4.556 -0.000 0.000 0.238 69 H C -0.672 174.673 175.328 0.029 0.000 1.752 69 H CA -0.418 55.656 56.048 0.043 0.000 1.503 69 H CB -0.402 29.379 29.762 0.031 0.000 1.830 69 H HN 0.281 nan 8.280 nan 0.000 0.614 70 V N 3.491 123.489 119.914 0.139 0.000 2.459 70 V HA 0.185 4.305 4.120 -0.000 0.000 0.295 70 V C -2.033 174.085 176.094 0.040 0.000 1.029 70 V CA -2.304 60.042 62.300 0.076 0.000 0.874 70 V CB 1.922 33.786 31.823 0.067 0.000 0.985 70 V HN 0.414 nan 8.190 nan 0.000 0.438 71 P HA 0.209 nan 4.420 nan 0.000 0.267 71 P C -0.648 176.628 177.300 -0.039 0.000 1.209 71 P CA 0.215 63.289 63.100 -0.044 0.000 0.763 71 P CB 0.346 32.023 31.700 -0.038 0.000 0.816 72 K N 2.777 123.126 120.400 -0.086 0.000 2.328 72 K HA 0.613 4.933 4.320 -0.000 0.000 0.246 72 K C -0.728 175.826 176.600 -0.077 0.000 0.955 72 K CA -0.919 55.346 56.287 -0.036 0.000 0.817 72 K CB 2.153 34.695 32.500 0.071 0.000 1.208 72 K HN 0.197 nan 8.250 nan 0.000 0.432 73 Q N 1.562 121.351 119.800 -0.017 0.000 2.275 73 Q HA 0.176 4.516 4.340 -0.000 0.000 0.258 73 Q C -1.650 174.363 176.000 0.022 0.000 0.960 73 Q CA -0.075 55.718 55.803 -0.017 0.000 0.801 73 Q CB 0.874 29.598 28.738 -0.024 0.000 1.302 73 Q HN 0.601 nan 8.270 nan 0.000 0.433 74 D N 3.636 124.062 120.400 0.043 0.000 2.870 74 D HA -0.191 4.449 4.640 -0.000 0.000 0.228 74 D C 0.687 177.026 176.300 0.065 0.000 1.147 74 D CA 1.929 55.961 54.000 0.053 0.000 0.757 74 D CB -1.341 39.477 40.800 0.031 0.000 1.091 74 D HN 1.166 nan 8.370 nan 0.000 0.429 75 G N -0.689 108.173 108.800 0.102 0.000 2.184 75 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.264 75 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.264 75 G C 0.410 175.355 174.900 0.074 0.000 0.975 75 G CA 0.622 45.783 45.100 0.102 0.000 0.642 75 G HN 0.559 nan 8.290 nan 0.000 0.536 76 R N 0.855 121.389 120.500 0.057 0.000 2.346 76 R HA 0.705 5.045 4.340 -0.000 0.000 0.311 76 R C 0.614 176.935 176.300 0.036 0.000 0.983 76 R CA 0.450 56.574 56.100 0.039 0.000 0.880 76 R CB 0.990 31.306 30.300 0.027 0.000 1.100 76 R HN 0.599 nan 8.270 nan 0.000 0.453 77 A N 3.693 126.534 122.820 0.035 0.000 2.388 77 A HA 0.535 4.855 4.320 -0.000 0.000 0.257 77 A C -0.218 177.375 177.584 0.015 0.000 1.095 77 A CA -0.050 52.004 52.037 0.028 0.000 0.791 77 A CB 0.495 19.515 19.000 0.033 0.000 1.029 77 A HN 0.756 nan 8.150 nan 0.000 0.489 78 R N -0.496 120.008 120.500 0.006 0.000 2.846 78 R HA 0.664 5.004 4.340 -0.000 0.000 0.263 78 R C 1.053 177.352 176.300 -0.002 0.000 1.080 78 R CA -0.132 55.969 56.100 0.002 0.000 0.961 78 R CB 0.850 31.149 30.300 -0.003 0.000 1.231 78 R HN 0.952 nan 8.270 nan 0.000 0.465 79 R N -0.749 119.751 120.500 -0.000 0.000 1.206 79 R HA -0.233 4.107 4.340 -0.000 0.000 0.020 79 R C -0.147 176.149 176.300 -0.007 0.000 0.960 79 R CA 2.070 58.169 56.100 -0.001 0.000 1.963 79 R CB -1.930 28.368 30.300 -0.003 0.000 0.163 79 R HN 0.469 nan 8.270 nan 0.000 0.724 80 V N -0.070 119.839 119.914 -0.008 0.000 2.752 80 V HA 0.010 4.130 4.120 -0.000 0.000 0.306 80 V C -1.476 174.609 176.094 -0.015 0.000 1.099 80 V CA 0.061 62.354 62.300 -0.012 0.000 1.240 80 V CB 0.510 32.330 31.823 -0.004 0.000 0.887 80 V HN 0.348 nan 8.190 nan 0.000 0.499 81 P HA -0.199 nan 4.420 nan 0.000 0.217 81 P C 1.640 178.931 177.300 -0.015 0.000 1.148 81 P CA 1.805 64.886 63.100 -0.031 0.000 0.828 81 P CB -0.039 31.629 31.700 -0.054 0.000 0.783 82 Q N -0.856 118.939 119.800 -0.009 0.000 2.482 82 Q HA 0.084 4.424 4.340 -0.000 0.000 0.209 82 Q C 0.416 176.418 176.000 0.004 0.000 0.961 82 Q CA 0.451 56.254 55.803 -0.000 0.000 0.945 82 Q CB -0.287 28.452 28.738 0.003 0.000 1.012 82 Q HN 0.057 nan 8.270 nan 0.000 0.515 83 A N 1.000 123.822 122.820 0.004 0.000 2.312 83 A HA 0.533 4.853 4.320 -0.000 0.000 0.326 83 A C -0.260 177.328 177.584 0.007 0.000 1.172 83 A CA -0.670 51.371 52.037 0.008 0.000 0.821 83 A CB 1.366 20.371 19.000 0.009 0.000 1.166 83 A HN 0.107 nan 8.150 nan 0.000 0.493 84 V N 3.934 123.854 119.914 0.009 0.000 2.585 84 V HA 0.154 4.274 4.120 -0.000 0.000 0.296 84 V C 0.514 176.614 176.094 0.009 0.000 1.035 84 V CA 0.319 62.625 62.300 0.009 0.000 1.084 84 V CB 0.363 32.193 31.823 0.011 0.000 0.953 84 V HN 1.015 nan 8.190 nan 0.000 0.483 85 K N 1.278 121.683 120.400 0.009 0.000 3.512 85 K HA -0.134 4.186 4.320 -0.000 0.000 0.309 85 K C 0.550 177.155 176.600 0.008 0.000 1.350 85 K CA 1.047 57.340 56.287 0.009 0.000 0.960 85 K CB -1.859 30.647 32.500 0.010 0.000 1.290 85 K HN 1.011 nan 8.250 nan 0.000 0.454 86 G N 1.180 109.983 108.800 0.005 0.000 2.580 86 G HA2 0.428 4.388 3.960 -0.000 0.000 0.278 86 G HA3 0.428 4.388 3.960 -0.000 0.000 0.278 86 G C 0.306 175.204 174.900 -0.003 0.000 1.212 86 G CA -0.316 44.784 45.100 0.001 0.000 0.939 86 G HN 0.327 nan 8.290 nan 0.000 0.513 87 R N -1.292 119.202 120.500 -0.010 0.000 2.774 87 R HA 0.403 4.743 4.340 -0.000 0.000 0.269 87 R C -0.041 176.240 176.300 -0.033 0.000 1.068 87 R CA -0.236 55.852 56.100 -0.020 0.000 1.180 87 R CB 0.382 30.663 30.300 -0.032 0.000 1.077 87 R HN 0.294 nan 8.270 nan 0.000 0.513 88 S N 0.184 115.861 115.700 -0.038 0.000 2.422 88 S HA 0.339 4.809 4.470 -0.000 0.000 0.298 88 S C 1.112 175.659 174.600 -0.088 0.000 1.118 88 S CA -0.074 58.101 58.200 -0.042 0.000 1.083 88 S CB 1.142 64.330 63.200 -0.020 0.000 0.971 88 S HN 0.709 nan 8.310 nan 0.000 0.478 89 A N 4.672 127.415 122.820 -0.129 0.000 1.859 89 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 89 A C 0.839 178.137 177.584 -0.476 0.000 1.198 89 A CA 1.444 53.300 52.037 -0.301 0.000 0.629 89 A CB -0.494 18.318 19.000 -0.315 0.000 0.830 89 A HN 0.909 nan 8.150 nan 0.000 0.446 90 H N -0.558 118.499 119.070 -0.022 0.000 2.423 90 H HA 0.352 4.908 4.556 -0.000 0.000 0.237 90 H C -2.535 172.774 175.328 -0.031 0.000 1.391 90 H CA -1.796 54.234 56.048 -0.029 0.000 1.453 90 H CB 0.141 29.889 29.762 -0.023 0.000 1.484 90 H HN 0.481 nan 8.280 nan 0.000 0.505 91 P HA 0.324 nan 4.420 nan 0.000 0.279 91 P C -2.756 174.522 177.300 -0.037 0.000 1.276 91 P CA -1.813 61.287 63.100 0.000 0.000 0.801 91 P CB 0.752 32.439 31.700 -0.022 0.000 1.127 92 P HA 0.235 nan 4.420 nan 0.000 0.267 92 P C -0.495 176.668 177.300 -0.229 0.000 1.205 92 P CA 0.342 63.303 63.100 -0.232 0.000 0.765 92 P CB 0.327 31.808 31.700 -0.365 0.000 0.828 93 K N 1.382 121.641 120.400 -0.235 0.000 2.203 93 K HA 0.336 4.656 4.320 -0.000 0.000 0.251 93 K C 1.071 177.558 176.600 -0.188 0.000 0.944 93 K CA -0.573 55.614 56.287 -0.167 0.000 0.829 93 K CB 1.213 33.649 32.500 -0.107 0.000 1.125 93 K HN 0.201 nan 8.250 nan 0.000 0.430 94 T N 1.564 116.043 114.554 -0.125 0.000 2.904 94 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 94 T C 0.842 175.504 174.700 -0.063 0.000 1.059 94 T CA 1.371 63.420 62.100 -0.086 0.000 1.137 94 T CB -0.006 68.836 68.868 -0.044 0.000 0.879 94 T HN 0.539 nan 8.240 nan 0.000 0.467 95 E N 1.264 121.428 120.200 -0.060 0.000 2.333 95 E HA 0.010 4.360 4.350 -0.000 0.000 0.198 95 E C 0.930 177.504 176.600 -0.044 0.000 1.007 95 E CA 0.489 56.862 56.400 -0.044 0.000 0.845 95 E CB -0.063 29.612 29.700 -0.042 0.000 0.766 95 E HN 0.371 nan 8.360 nan 0.000 0.507 96 K N 1.855 122.218 120.400 -0.062 0.000 2.401 96 K HA -0.045 4.275 4.320 -0.000 0.000 0.278 96 K C -0.477 176.102 176.600 -0.035 0.000 1.018 96 K CA -0.177 56.076 56.287 -0.056 0.000 0.981 96 K CB 0.486 32.934 32.500 -0.086 0.000 0.933 96 K HN -0.138 nan 8.250 nan 0.000 0.477 97 D N 4.038 124.425 120.400 -0.022 0.000 2.365 97 D HA 0.074 4.714 4.640 -0.000 0.000 0.237 97 D C 0.131 176.429 176.300 -0.002 0.000 1.190 97 D CA 0.084 54.079 54.000 -0.009 0.000 0.867 97 D CB 0.599 41.395 40.800 -0.008 0.000 1.050 97 D HN 0.491 nan 8.370 nan 0.000 0.491 98 R N 1.488 121.994 120.500 0.010 0.000 2.388 98 R HA 0.099 4.439 4.340 -0.000 0.000 0.247 98 R C 0.368 176.683 176.300 0.024 0.000 0.931 98 R CA -0.214 55.901 56.100 0.025 0.000 1.082 98 R CB 0.340 30.670 30.300 0.051 0.000 1.135 98 R HN 0.368 nan 8.270 nan 0.000 0.525 99 S N -0.262 115.447 115.700 0.015 0.000 2.565 99 S HA 0.497 4.967 4.470 -0.000 0.000 0.290 99 S C -0.230 174.376 174.600 0.009 0.000 1.150 99 S CA -0.843 57.365 58.200 0.013 0.000 1.058 99 S CB 1.553 64.760 63.200 0.011 0.000 1.032 99 S HN 0.055 nan 8.310 nan 0.000 0.510 100 L N 2.166 123.394 121.223 0.009 0.000 2.322 100 L HA 0.539 4.879 4.340 -0.000 0.000 0.281 100 L C -0.672 176.201 176.870 0.005 0.000 1.014 100 L CA -0.859 53.984 54.840 0.006 0.000 0.815 100 L CB 1.498 43.561 42.059 0.006 0.000 1.247 100 L HN 0.627 nan 8.230 nan 0.000 0.421 101 D N 2.370 122.772 120.400 0.003 0.000 2.283 101 D HA 0.633 5.273 4.640 -0.000 0.000 0.248 101 D C -0.939 175.362 176.300 0.001 0.000 1.072 101 D CA 0.008 54.009 54.000 0.002 0.000 0.929 101 D CB 1.748 42.549 40.800 0.001 0.000 1.182 101 D HN 0.065 nan 8.370 nan 0.000 0.433 102 L N 2.203 123.427 121.223 0.001 0.000 2.493 102 L HA 0.370 4.710 4.340 -0.000 0.000 0.265 102 L C -1.358 175.512 176.870 -0.000 0.000 0.954 102 L CA -0.705 54.135 54.840 0.000 0.000 0.844 102 L CB 1.838 43.897 42.059 0.000 0.000 1.302 102 L HN 0.212 nan 8.230 nan 0.000 0.405 103 N N 2.810 121.510 118.700 -0.001 0.000 2.492 103 N HA 0.090 4.830 4.740 -0.000 0.000 0.262 103 N C 0.575 176.084 175.510 -0.001 0.000 1.202 103 N CA -0.089 52.961 53.050 -0.001 0.000 0.926 103 N CB 0.791 39.278 38.487 -0.001 0.000 1.078 103 N HN 0.575 nan 8.380 nan 0.000 0.454 104 D N 1.984 122.383 120.400 -0.001 0.000 2.133 104 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 104 D C 1.094 177.393 176.300 -0.002 0.000 0.997 104 D CA 1.448 55.448 54.000 -0.001 0.000 0.840 104 D CB 0.301 41.101 40.800 0.000 0.000 0.947 104 D HN 0.512 nan 8.370 nan 0.000 0.452 105 K N 0.551 120.950 120.400 -0.002 0.000 2.097 105 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 105 K C 2.117 178.713 176.600 -0.005 0.000 1.050 105 K CA 0.672 56.957 56.287 -0.004 0.000 0.938 105 K CB -0.010 32.488 32.500 -0.003 0.000 0.718 105 K HN 0.116 nan 8.250 nan 0.000 0.442 106 E N 0.737 120.934 120.200 -0.005 0.000 2.107 106 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 106 E C 2.142 178.738 176.600 -0.007 0.000 0.982 106 E CA 0.735 57.132 56.400 -0.006 0.000 0.809 106 E CB 0.209 29.907 29.700 -0.004 0.000 0.756 106 E HN 0.125 nan 8.360 nan 0.000 0.459 107 R N 0.215 120.712 120.500 -0.006 0.000 2.093 107 R HA -0.102 4.238 4.340 -0.000 0.000 0.224 107 R C 2.156 178.450 176.300 -0.009 0.000 1.101 107 R CA 1.289 57.385 56.100 -0.006 0.000 0.979 107 R CB 0.048 30.346 30.300 -0.004 0.000 0.877 107 R HN 0.199 nan 8.270 nan 0.000 0.441 108 Q N 0.228 120.023 119.800 -0.009 0.000 2.119 108 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 108 Q C 1.994 177.983 176.000 -0.018 0.000 0.972 108 Q CA 1.134 56.930 55.803 -0.011 0.000 0.847 108 Q CB -0.030 28.703 28.738 -0.008 0.000 0.903 108 Q HN 0.190 nan 8.270 nan 0.000 0.433 109 L N 0.225 121.438 121.223 -0.017 0.000 2.201 109 L HA -0.043 4.297 4.340 -0.000 0.000 0.212 109 L C 1.958 178.811 176.870 -0.028 0.000 1.105 109 L CA 1.758 56.585 54.840 -0.022 0.000 0.775 109 L CB -0.609 41.440 42.059 -0.016 0.000 0.913 109 L HN 0.106 nan 8.230 nan 0.000 0.440 110 A N -1.399 121.408 122.820 -0.023 0.000 1.929 110 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 110 A C 2.205 179.769 177.584 -0.034 0.000 1.176 110 A CA 1.520 53.543 52.037 -0.024 0.000 0.628 110 A CB -0.834 18.156 19.000 -0.016 0.000 0.816 110 A HN 0.257 nan 8.150 nan 0.000 0.444 111 V N 0.168 120.062 119.914 -0.033 0.000 2.295 111 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 111 V C 2.625 178.677 176.094 -0.069 0.000 1.049 111 V CA 2.267 64.543 62.300 -0.039 0.000 1.024 111 V CB -0.843 30.965 31.823 -0.026 0.000 0.648 111 V HN 0.521 nan 8.190 nan 0.000 0.447 112 R N -0.138 120.319 120.500 -0.072 0.000 2.081 112 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 112 R C 2.659 178.880 176.300 -0.131 0.000 1.131 112 R CA 1.626 57.661 56.100 -0.108 0.000 0.960 112 R CB -0.566 29.689 30.300 -0.074 0.000 0.856 112 R HN 0.457 nan 8.270 nan 0.000 0.436 113 S N 0.113 115.761 115.700 -0.086 0.000 2.402 113 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 113 S C 1.913 176.464 174.600 -0.081 0.000 1.021 113 S CA 1.010 59.165 58.200 -0.074 0.000 0.974 113 S CB -0.000 63.174 63.200 -0.044 0.000 0.800 113 S HN 0.436 nan 8.310 nan 0.000 0.484 114 A N 0.739 123.511 122.820 -0.079 0.000 1.970 114 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 114 A C 1.965 179.488 177.584 -0.101 0.000 1.170 114 A CA 0.821 52.818 52.037 -0.066 0.000 0.645 114 A CB -0.542 18.431 19.000 -0.045 0.000 0.816 114 A HN 0.508 nan 8.150 nan 0.000 0.447 115 L N -0.483 120.631 121.223 -0.181 0.000 2.156 115 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 115 L C 2.608 179.146 176.870 -0.554 0.000 1.095 115 L CA 1.728 56.360 54.840 -0.347 0.000 0.770 115 L CB -0.722 41.064 42.059 -0.455 0.000 0.914 115 L HN 0.351 nan 8.230 nan 0.000 0.439 116 A N -1.131 121.469 122.820 -0.367 0.000 2.016 116 A HA 0.086 4.406 4.320 -0.000 0.000 0.217 116 A C 2.340 179.895 177.584 -0.049 0.000 1.162 116 A CA 1.079 52.986 52.037 -0.218 0.000 0.662 116 A CB -0.699 18.224 19.000 -0.129 0.000 0.812 116 A HN 0.404 nan 8.150 nan 0.000 0.450 117 A N -0.619 122.172 122.820 -0.048 0.000 2.121 117 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 117 A C 2.107 179.707 177.584 0.027 0.000 1.154 117 A CA 1.890 53.927 52.037 -0.000 0.000 0.679 117 A CB -0.929 18.067 19.000 -0.007 0.000 0.795 117 A HN 0.419 nan 8.150 nan 0.000 0.458 118 T N 0.165 114.746 114.554 0.045 0.000 2.867 118 T HA 0.046 4.396 4.350 -0.000 0.000 0.268 118 T C 2.135 176.922 174.700 0.145 0.000 1.057 118 T CA 1.196 63.358 62.100 0.104 0.000 1.136 118 T CB -0.279 68.737 68.868 0.247 0.000 0.874 118 T HN 0.559 nan 8.240 nan 0.000 0.466 119 A N 1.329 124.283 122.820 0.224 0.000 2.015 119 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 119 A C 1.295 178.937 177.584 0.096 0.000 1.163 119 A CA 0.620 52.770 52.037 0.188 0.000 0.646 119 A CB -0.260 18.907 19.000 0.277 0.000 0.806 119 A HN 0.369 nan 8.150 nan 0.000 0.448 120 D N 0.027 120.476 120.400 0.082 0.000 2.339 120 D HA 0.468 5.108 4.640 -0.000 0.000 0.241 120 D C 1.078 177.428 176.300 0.083 0.000 1.183 120 D CA 0.511 54.554 54.000 0.071 0.000 0.859 120 D CB 1.380 42.216 40.800 0.060 0.000 1.067 120 D HN 0.125 nan 8.370 nan 0.000 0.484 121 A N 4.249 127.134 122.820 0.109 0.000 2.067 121 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 121 A C 1.637 179.360 177.584 0.231 0.000 1.158 121 A CA 0.961 53.115 52.037 0.195 0.000 0.661 121 A CB 0.086 19.213 19.000 0.212 0.000 0.801 121 A HN 0.572 nan 8.150 nan 0.000 0.452 122 D N -0.194 120.289 120.400 0.138 0.000 2.162 122 D HA -0.020 4.620 4.640 -0.000 0.000 0.203 122 D C 1.931 178.300 176.300 0.116 0.000 0.967 122 D CA 0.638 54.706 54.000 0.112 0.000 0.840 122 D CB -0.103 40.738 40.800 0.068 0.000 0.972 122 D HN 0.414 nan 8.370 nan 0.000 0.482 123 L N 0.733 122.017 121.223 0.101 0.000 2.093 123 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 123 L C 2.495 179.434 176.870 0.116 0.000 1.085 123 L CA 0.554 55.446 54.840 0.087 0.000 0.755 123 L CB -0.088 42.008 42.059 0.062 0.000 0.904 123 L HN -0.090 nan 8.230 nan 0.000 0.435 124 V N -0.155 119.834 119.914 0.126 0.000 2.490 124 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 124 V C 2.564 178.842 176.094 0.307 0.000 1.061 124 V CA 1.737 64.106 62.300 0.115 0.000 1.064 124 V CB -0.677 31.084 31.823 -0.102 0.000 0.670 124 V HN 0.487 nan 8.190 nan 0.000 0.461 125 A N -0.719 122.328 122.820 0.379 0.000 2.021 125 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 125 A C 1.904 179.603 177.584 0.191 0.000 1.163 125 A CA 1.322 53.581 52.037 0.371 0.000 0.676 125 A CB -0.346 18.785 19.000 0.219 0.000 0.818 125 A HN 0.491 nan 8.150 nan 0.000 0.453 126 D N -0.563 119.924 120.400 0.145 0.000 2.194 126 D HA -0.062 4.578 4.640 -0.000 0.000 0.204 126 D C 2.022 178.367 176.300 0.074 0.000 0.964 126 D CA 0.648 54.700 54.000 0.087 0.000 0.846 126 D CB -0.237 40.604 40.800 0.068 0.000 0.962 126 D HN 0.382 nan 8.370 nan 0.000 0.490 127 R N -0.537 120.027 120.500 0.106 0.000 2.148 127 R HA -0.061 4.279 4.340 -0.000 0.000 0.227 127 R C 1.147 177.437 176.300 -0.018 0.000 1.103 127 R CA 1.393 57.536 56.100 0.071 0.000 0.983 127 R CB 0.188 30.580 30.300 0.153 0.000 0.874 127 R HN 0.319 nan 8.270 nan 0.000 0.451 128 G N -1.270 107.536 108.800 0.010 0.000 2.551 128 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.186 128 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.186 128 G C -0.566 174.303 174.900 -0.051 0.000 1.002 128 G CA -0.216 44.844 45.100 -0.066 0.000 0.723 128 G HN 0.450 nan 8.290 nan 0.000 0.481 129 H N 1.945 121.074 119.070 0.098 0.000 3.001 129 H HA 0.426 4.982 4.556 -0.000 0.000 0.334 129 H C 0.003 175.503 175.328 0.287 0.000 1.034 129 H CA 0.641 56.767 56.048 0.131 0.000 1.420 129 H CB 0.667 30.444 29.762 0.027 0.000 1.405 129 H HN 0.083 nan 8.280 nan 0.000 0.593 130 E N 4.262 124.660 120.200 0.330 0.000 2.109 130 E HA 0.253 4.603 4.350 -0.000 0.000 0.278 130 E C -0.703 176.116 176.600 0.365 0.000 0.954 130 E CA -0.370 56.184 56.400 0.257 0.000 0.779 130 E CB 0.731 30.496 29.700 0.109 0.000 1.093 130 E HN 0.549 nan 8.360 nan 0.000 0.401 131 F N -1.026 118.940 119.950 0.026 0.000 2.713 131 F HA 0.494 5.021 4.527 -0.000 0.000 0.311 131 F C -1.099 174.704 175.800 0.006 0.000 1.141 131 F CA -1.274 56.732 58.000 0.010 0.000 0.939 131 F CB 1.424 40.420 39.000 -0.006 0.000 1.325 131 F HN -0.062 nan 8.300 nan 0.000 0.453 132 D N 1.489 121.888 120.400 -0.003 0.000 2.456 132 D HA 0.460 5.100 4.640 -0.000 0.000 0.287 132 D C -0.799 175.503 176.300 0.002 0.000 1.186 132 D CA -0.174 53.768 54.000 -0.097 0.000 0.916 132 D CB 0.858 41.636 40.800 -0.035 0.000 1.029 132 D HN 0.474 nan 8.370 nan 0.000 0.498 133 R N 0.411 120.920 120.500 0.015 0.000 2.764 133 R HA 0.369 4.709 4.340 -0.000 0.000 0.270 133 R C -0.294 176.078 176.300 0.120 0.000 1.014 133 R CA -0.643 55.544 56.100 0.145 0.000 0.904 133 R CB 1.942 32.419 30.300 0.295 0.000 1.236 133 R HN 0.030 nan 8.270 nan 0.000 0.466 134 D N 0.457 120.924 120.400 0.113 0.000 2.716 134 D HA 0.029 4.669 4.640 -0.000 0.000 0.273 134 D C -0.443 175.926 176.300 0.114 0.000 1.024 134 D CA 0.711 54.766 54.000 0.092 0.000 0.944 134 D CB 0.517 41.350 40.800 0.054 0.000 1.186 134 D HN 0.406 nan 8.370 nan 0.000 0.485 135 E N 0.857 121.118 120.200 0.103 0.000 2.313 135 E HA 0.440 4.790 4.350 -0.000 0.000 0.276 135 E C -0.704 175.940 176.600 0.072 0.000 1.031 135 E CA -0.113 56.335 56.400 0.079 0.000 0.857 135 E CB 2.417 32.169 29.700 0.086 0.000 1.040 135 E HN -0.222 nan 8.360 nan 0.000 0.408 136 V N 4.377 124.311 119.914 0.033 0.000 2.924 136 V HA 0.295 4.415 4.120 -0.000 0.000 0.300 136 V C -2.395 173.688 176.094 -0.018 0.000 1.227 136 V CA -1.766 60.526 62.300 -0.014 0.000 0.954 136 V CB 2.521 34.320 31.823 -0.041 0.000 1.055 136 V HN 0.636 nan 8.190 nan 0.000 0.429 137 P HA 0.169 nan 4.420 nan 0.000 0.272 137 P C -0.484 176.803 177.300 -0.021 0.000 1.230 137 P CA 0.094 63.199 63.100 0.008 0.000 0.788 137 P CB 0.919 32.724 31.700 0.175 0.000 0.949 138 V N 2.680 122.563 119.914 -0.052 0.000 2.470 138 V HA 0.054 4.174 4.120 -0.000 0.000 0.276 138 V C 0.676 176.769 176.094 -0.003 0.000 1.040 138 V CA -0.099 62.157 62.300 -0.073 0.000 1.008 138 V CB 0.843 32.557 31.823 -0.182 0.000 0.990 138 V HN 0.245 nan 8.190 nan 0.000 0.477 139 V N 6.489 126.443 119.914 0.067 0.000 2.357 139 V HA 0.446 4.566 4.120 -0.000 0.000 0.284 139 V C -0.004 176.168 176.094 0.130 0.000 1.018 139 V CA -0.368 61.977 62.300 0.075 0.000 0.841 139 V CB 1.655 33.485 31.823 0.012 0.000 0.991 139 V HN 0.630 nan 8.190 nan 0.000 0.437 140 V N 3.849 123.791 119.914 0.046 0.000 2.815 140 V HA 0.521 4.641 4.120 -0.000 0.000 0.314 140 V C 0.455 176.592 176.094 0.073 0.000 1.064 140 V CA -0.653 61.678 62.300 0.051 0.000 0.952 140 V CB 2.550 34.306 31.823 -0.112 0.000 1.020 140 V HN 0.980 nan 8.190 nan 0.000 0.439 141 S N 1.084 116.848 115.700 0.107 0.000 2.573 141 S HA 0.042 4.512 4.470 -0.000 0.000 0.277 141 S C 0.607 175.296 174.600 0.149 0.000 1.346 141 S CA -0.219 58.044 58.200 0.106 0.000 1.034 141 S CB 0.410 63.667 63.200 0.095 0.000 0.879 141 S HN 0.727 nan 8.310 nan 0.000 0.528 142 D N 0.693 121.166 120.400 0.122 0.000 2.315 142 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 142 D C 0.649 177.036 176.300 0.146 0.000 0.977 142 D CA 1.065 55.146 54.000 0.135 0.000 0.894 142 D CB -0.265 40.590 40.800 0.091 0.000 0.910 142 D HN 0.588 nan 8.370 nan 0.000 0.490 143 D N -1.024 119.459 120.400 0.138 0.000 2.378 143 D HA -0.076 4.564 4.640 -0.000 0.000 0.227 143 D C 1.329 177.713 176.300 0.140 0.000 1.012 143 D CA 0.019 54.086 54.000 0.111 0.000 0.905 143 D CB -0.183 40.669 40.800 0.088 0.000 0.895 143 D HN 0.244 nan 8.370 nan 0.000 0.532 144 F N 1.670 121.648 119.950 0.048 0.000 2.206 144 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 144 F C 1.834 177.653 175.800 0.032 0.000 1.090 144 F CA 1.045 59.075 58.000 0.051 0.000 1.323 144 F CB 0.140 39.190 39.000 0.082 0.000 1.028 144 F HN -0.119 nan 8.300 nan 0.000 0.492 145 E N -0.310 119.911 120.200 0.034 0.000 2.401 145 E HA -0.181 4.169 4.350 -0.000 0.000 0.199 145 E C 0.813 177.345 176.600 -0.113 0.000 1.023 145 E CA 0.907 57.272 56.400 -0.058 0.000 0.859 145 E CB -0.202 29.529 29.700 0.052 0.000 0.780 145 E HN 0.504 nan 8.360 nan 0.000 0.523 146 D N 0.079 120.419 120.400 -0.101 0.000 2.349 146 D HA 0.085 4.725 4.640 -0.000 0.000 0.214 146 D C 0.409 176.635 176.300 -0.122 0.000 1.063 146 D CA 0.109 54.058 54.000 -0.085 0.000 0.847 146 D CB 0.413 41.192 40.800 -0.035 0.000 0.933 146 D HN 0.105 nan 8.370 nan 0.000 0.513 147 L N 0.739 121.835 121.223 -0.211 0.000 2.426 147 L HA 0.078 4.418 4.340 -0.000 0.000 0.271 147 L C 1.439 178.189 176.870 -0.200 0.000 1.169 147 L CA -0.321 54.390 54.840 -0.214 0.000 0.836 147 L CB 1.760 43.627 42.059 -0.319 0.000 1.112 147 L HN -0.211 nan 8.230 nan 0.000 0.465 148 V N 0.548 120.378 119.914 -0.139 0.000 3.013 148 V HA 0.091 4.211 4.120 -0.000 0.000 0.238 148 V C 0.692 176.720 176.094 -0.110 0.000 1.161 148 V CA 0.435 62.665 62.300 -0.116 0.000 1.170 148 V CB 0.095 31.870 31.823 -0.080 0.000 0.917 148 V HN 0.589 nan 8.190 nan 0.000 0.478 149 K N 1.174 121.519 120.400 -0.093 0.000 2.270 149 K HA 0.293 4.613 4.320 -0.000 0.000 0.276 149 K C 1.086 177.633 176.600 -0.088 0.000 1.023 149 K CA 0.093 56.334 56.287 -0.077 0.000 0.955 149 K CB 1.197 33.665 32.500 -0.053 0.000 0.975 149 K HN 0.171 nan 8.250 nan 0.000 0.471 150 T N 1.737 116.245 114.554 -0.076 0.000 2.857 150 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 150 T C 1.501 176.176 174.700 -0.041 0.000 1.048 150 T CA 1.187 63.243 62.100 -0.073 0.000 1.139 150 T CB 0.107 68.939 68.868 -0.060 0.000 0.874 150 T HN 0.478 nan 8.240 nan 0.000 0.455 151 Q N 0.532 120.313 119.800 -0.031 0.000 2.437 151 Q HA -0.028 4.312 4.340 -0.000 0.000 0.210 151 Q C 1.918 177.906 176.000 -0.020 0.000 0.972 151 Q CA 0.745 56.536 55.803 -0.020 0.000 0.903 151 Q CB -0.034 28.692 28.738 -0.020 0.000 0.967 151 Q HN 0.618 nan 8.270 nan 0.000 0.486 152 E N -0.237 119.948 120.200 -0.024 0.000 2.250 152 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 152 E C 1.738 178.349 176.600 0.017 0.000 0.986 152 E CA 0.313 56.706 56.400 -0.012 0.000 0.849 152 E CB 0.503 30.187 29.700 -0.026 0.000 0.797 152 E HN 0.095 nan 8.360 nan 0.000 0.482 153 V N 0.398 120.322 119.914 0.016 0.000 2.788 153 V HA -0.135 3.985 4.120 -0.000 0.000 0.251 153 V C 2.117 178.280 176.094 0.115 0.000 1.068 153 V CA 0.724 63.082 62.300 0.096 0.000 1.090 153 V CB 0.154 32.001 31.823 0.041 0.000 0.710 153 V HN 0.116 nan 8.190 nan 0.000 0.467 154 V N -0.113 119.832 119.914 0.051 0.000 2.307 154 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 154 V C 2.591 178.645 176.094 -0.066 0.000 1.045 154 V CA 2.371 64.672 62.300 0.001 0.000 1.024 154 V CB -0.609 31.183 31.823 -0.053 0.000 0.651 154 V HN 0.551 nan 8.190 nan 0.000 0.449 155 S N 0.032 115.709 115.700 -0.039 0.000 2.370 155 S HA -0.196 4.274 4.470 -0.000 0.000 0.226 155 S C 1.868 176.471 174.600 0.005 0.000 1.033 155 S CA 1.867 60.048 58.200 -0.032 0.000 1.011 155 S CB -0.412 62.781 63.200 -0.012 0.000 0.852 155 S HN 0.452 nan 8.310 nan 0.000 0.457 156 L N 1.645 122.899 121.223 0.053 0.000 2.056 156 L HA 0.083 4.423 4.340 -0.000 0.000 0.207 156 L C 1.794 178.701 176.870 0.063 0.000 1.078 156 L CA 1.632 56.521 54.840 0.081 0.000 0.749 156 L CB -0.559 41.595 42.059 0.159 0.000 0.901 156 L HN 0.283 nan 8.230 nan 0.000 0.433 157 L N -0.999 120.280 121.223 0.094 0.000 2.291 157 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 157 L C 2.296 179.213 176.870 0.079 0.000 1.120 157 L CA 0.750 55.654 54.840 0.106 0.000 0.799 157 L CB -0.512 41.679 42.059 0.220 0.000 0.925 157 L HN 0.347 nan 8.230 nan 0.000 0.446 158 E N 0.440 120.649 120.200 0.014 0.000 2.216 158 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 158 E C 2.258 178.860 176.600 0.004 0.000 0.988 158 E CA 0.864 57.258 56.400 -0.010 0.000 0.834 158 E CB 0.033 29.668 29.700 -0.108 0.000 0.772 158 E HN 0.461 nan 8.360 nan 0.000 0.479 159 A N 0.669 123.489 122.820 -0.001 0.000 2.016 159 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 159 A C 1.880 179.446 177.584 -0.031 0.000 1.162 159 A CA 0.589 52.625 52.037 -0.001 0.000 0.662 159 A CB -0.082 18.927 19.000 0.014 0.000 0.812 159 A HN 0.127 nan 8.150 nan 0.000 0.450 160 L N -0.405 120.784 121.223 -0.056 0.000 2.628 160 L HA 0.080 4.420 4.340 -0.000 0.000 0.229 160 L C -0.246 176.585 176.870 -0.065 0.000 1.137 160 L CA 0.030 54.786 54.840 -0.140 0.000 0.909 160 L CB -0.143 41.794 42.059 -0.204 0.000 1.137 160 L HN 0.346 nan 8.230 nan 0.000 0.470 161 D N -0.909 119.493 120.400 0.003 0.000 2.911 161 D HA -0.194 4.446 4.640 -0.000 0.000 0.227 161 D C 0.961 177.320 176.300 0.098 0.000 1.164 161 D CA 0.724 54.754 54.000 0.049 0.000 0.782 161 D CB -1.212 39.609 40.800 0.036 0.000 1.094 161 D HN 0.199 nan 8.370 nan 0.000 0.425 162 V N -0.371 119.599 119.914 0.093 0.000 3.528 162 V HA -0.020 4.100 4.120 -0.000 0.000 0.294 162 V C 1.707 177.880 176.094 0.131 0.000 1.404 162 V CA 0.417 62.778 62.300 0.102 0.000 1.065 162 V CB 0.307 32.129 31.823 -0.003 0.000 0.904 162 V HN 0.249 nan 8.190 nan 0.000 0.435 163 H N 1.004 120.110 119.070 0.060 0.000 2.462 163 H HA 0.075 4.631 4.556 -0.000 0.000 0.292 163 H C 2.085 177.456 175.328 0.073 0.000 1.049 163 H CA 1.444 57.533 56.048 0.069 0.000 1.334 163 H CB 0.212 30.009 29.762 0.058 0.000 1.404 163 H HN 0.403 nan 8.280 nan 0.000 0.544 164 A N 0.043 122.892 122.820 0.049 0.000 2.131 164 A HA -0.184 4.135 4.320 -0.000 0.000 0.220 164 A C 1.991 179.563 177.584 -0.019 0.000 1.158 164 A CA 1.808 53.847 52.037 0.003 0.000 0.665 164 A CB -0.423 18.614 19.000 0.062 0.000 0.795 164 A HN 0.564 nan 8.150 nan 0.000 0.460 165 D N -0.406 119.999 120.400 0.008 0.000 2.234 165 D HA -0.005 4.635 4.640 -0.000 0.000 0.205 165 D C 1.569 177.856 176.300 -0.022 0.000 0.962 165 D CA 0.800 54.824 54.000 0.041 0.000 0.855 165 D CB -0.132 40.726 40.800 0.097 0.000 0.951 165 D HN 0.510 nan 8.370 nan 0.000 0.500 166 I N 0.066 120.562 120.570 -0.123 0.000 2.876 166 I HA -0.077 4.093 4.170 -0.000 0.000 0.264 166 I C 1.204 177.221 176.117 -0.166 0.000 1.204 166 I CA 0.431 61.645 61.300 -0.142 0.000 1.485 166 I CB 0.045 37.930 38.000 -0.191 0.000 1.103 166 I HN -0.147 nan 8.210 nan 0.000 0.446 167 D N 0.736 121.009 120.400 -0.212 0.000 2.269 167 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 167 D C 2.150 178.419 176.300 -0.052 0.000 0.963 167 D CA 0.697 54.627 54.000 -0.116 0.000 0.864 167 D CB -0.087 40.662 40.800 -0.086 0.000 0.936 167 D HN 0.242 nan 8.370 nan 0.000 0.505 168 R N 0.564 121.037 120.500 -0.044 0.000 2.075 168 R HA 0.089 4.429 4.340 -0.000 0.000 0.226 168 R C 1.637 177.924 176.300 -0.022 0.000 1.114 168 R CA 0.999 57.085 56.100 -0.023 0.000 0.972 168 R CB 0.034 30.325 30.300 -0.014 0.000 0.869 168 R HN 0.024 nan 8.270 nan 0.000 0.437 169 A N 0.152 122.958 122.820 -0.023 0.000 2.259 169 A HA -0.025 4.295 4.320 -0.000 0.000 0.208 169 A C 0.319 177.897 177.584 -0.011 0.000 1.201 169 A CA 0.408 52.438 52.037 -0.012 0.000 0.824 169 A CB -0.114 18.886 19.000 0.001 0.000 0.838 169 A HN 0.359 nan 8.150 nan 0.000 0.485 170 D N 0.264 120.653 120.400 -0.018 0.000 3.072 170 D HA 0.252 4.892 4.640 -0.000 0.000 0.250 170 D C -0.374 175.922 176.300 -0.007 0.000 1.304 170 D CA 0.170 54.162 54.000 -0.014 0.000 0.861 170 D CB -0.142 40.648 40.800 -0.016 0.000 1.062 170 D HN 0.389 nan 8.370 nan 0.000 0.481 171 E N 0.409 120.608 120.200 -0.002 0.000 2.448 171 E HA 0.125 4.475 4.350 -0.000 0.000 0.288 171 E C -0.938 175.676 176.600 0.023 0.000 0.936 171 E CA -0.547 55.858 56.400 0.010 0.000 0.809 171 E CB 1.027 30.732 29.700 0.009 0.000 1.408 171 E HN 0.233 nan 8.360 nan 0.000 0.393 172 T N 0.493 115.070 114.554 0.038 0.000 2.897 172 T HA 0.309 4.659 4.350 -0.000 0.000 0.294 172 T C 0.108 174.883 174.700 0.126 0.000 1.004 172 T CA -0.717 61.436 62.100 0.088 0.000 1.106 172 T CB 1.636 70.567 68.868 0.105 0.000 0.949 172 T HN 0.213 nan 8.240 nan 0.000 0.520 173 K N 2.675 123.149 120.400 0.124 0.000 2.185 173 K HA 0.423 4.743 4.320 -0.000 0.000 0.269 173 K C -0.774 175.872 176.600 0.077 0.000 0.987 173 K CA -0.829 55.507 56.287 0.080 0.000 0.865 173 K CB 0.772 33.297 32.500 0.042 0.000 1.090 173 K HN 0.675 nan 8.250 nan 0.000 0.450 174 I N 5.432 126.007 120.570 0.009 0.000 2.291 174 I HA 0.107 4.277 4.170 -0.000 0.000 0.292 174 I C 0.159 176.221 176.117 -0.092 0.000 1.064 174 I CA -0.512 60.712 61.300 -0.125 0.000 1.269 174 I CB 0.879 38.786 38.000 -0.155 0.000 1.418 174 I HN 0.522 nan 8.210 nan 0.000 0.485 175 K N 4.339 124.682 120.400 -0.096 0.000 2.469 175 K HA 0.245 4.565 4.320 -0.000 0.000 0.274 175 K C 0.280 176.841 176.600 -0.065 0.000 0.983 175 K CA -0.225 56.024 56.287 -0.063 0.000 0.974 175 K CB 0.536 33.002 32.500 -0.056 0.000 0.913 175 K HN 0.680 nan 8.250 nan 0.000 0.493 176 A N 1.753 124.547 122.820 -0.044 0.000 2.327 176 A HA 0.629 4.949 4.320 -0.000 0.000 0.283 176 A C 0.461 178.022 177.584 -0.038 0.000 1.127 176 A CA 0.415 52.429 52.037 -0.038 0.000 0.810 176 A CB 0.230 19.214 19.000 -0.027 0.000 1.066 176 A HN 0.825 nan 8.150 nan 0.000 0.492 177 G N 0.590 109.367 108.800 -0.038 0.000 2.661 177 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.685 177 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.685 177 G C 0.179 175.054 174.900 -0.041 0.000 1.298 177 G CA 0.030 45.109 45.100 -0.035 0.000 0.855 177 G HN 0.788 nan 8.290 nan 0.000 0.560 178 Q N 0.068 119.847 119.800 -0.036 0.000 2.541 178 Q HA 0.031 4.371 4.340 -0.000 0.000 0.215 178 Q C 2.507 178.482 176.000 -0.042 0.000 0.977 178 Q CA 1.024 56.804 55.803 -0.037 0.000 0.934 178 Q CB -0.225 28.495 28.738 -0.030 0.000 0.988 178 Q HN 0.938 nan 8.270 nan 0.000 0.521 179 G N 0.348 109.121 108.800 -0.045 0.000 2.448 179 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 179 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 179 G C 1.388 176.258 174.900 -0.050 0.000 1.127 179 G CA 0.940 46.013 45.100 -0.046 0.000 0.766 179 G HN 0.365 nan 8.290 nan 0.000 0.552 180 S N 1.057 116.719 115.700 -0.063 0.000 2.359 180 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 180 S C 2.696 177.264 174.600 -0.054 0.000 1.039 180 S CA 1.877 60.030 58.200 -0.078 0.000 1.042 180 S CB -0.523 62.622 63.200 -0.092 0.000 0.915 180 S HN 0.597 nan 8.310 nan 0.000 0.439 181 A N 1.180 123.974 122.820 -0.043 0.000 2.125 181 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 181 A C 2.028 179.597 177.584 -0.025 0.000 1.156 181 A CA 0.976 52.995 52.037 -0.031 0.000 0.671 181 A CB -0.356 18.627 19.000 -0.027 0.000 0.794 181 A HN 0.672 nan 8.150 nan 0.000 0.459 182 R N -1.644 118.839 120.500 -0.029 0.000 2.393 182 R HA 0.287 4.627 4.340 -0.000 0.000 0.244 182 R C 1.127 177.417 176.300 -0.017 0.000 0.920 182 R CA 0.539 56.623 56.100 -0.026 0.000 1.076 182 R CB 0.195 30.473 30.300 -0.037 0.000 1.119 182 R HN 0.612 nan 8.270 nan 0.000 0.524 183 G N 1.976 110.769 108.800 -0.012 0.000 2.194 183 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.236 183 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.236 183 G C 0.543 175.450 174.900 0.013 0.000 0.987 183 G CA -0.363 44.740 45.100 0.005 0.000 0.635 183 G HN 0.313 nan 8.290 nan 0.000 0.520 184 R N 0.549 121.045 120.500 -0.007 0.000 3.782 184 R HA 0.336 4.676 4.340 -0.000 0.000 0.291 184 R C 1.698 177.979 176.300 -0.031 0.000 1.539 184 R CA 0.210 56.307 56.100 -0.004 0.000 1.345 184 R CB 0.270 30.561 30.300 -0.015 0.000 1.408 184 R HN 0.377 nan 8.270 nan 0.000 0.654 185 K N 0.399 120.765 120.400 -0.057 0.000 2.025 185 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 185 K C -0.137 176.293 176.600 -0.284 0.000 1.049 185 K CA 1.320 57.475 56.287 -0.220 0.000 0.933 185 K CB 0.203 32.490 32.500 -0.356 0.000 0.714 185 K HN 0.107 nan 8.250 nan 0.000 0.438 186 Y N -0.054 120.242 120.300 -0.007 0.000 2.534 186 Y HA 0.347 4.897 4.550 -0.000 0.000 0.329 186 Y C -0.258 175.639 175.900 -0.006 0.000 1.154 186 Y CA -0.973 57.123 58.100 -0.006 0.000 1.192 186 Y CB 1.493 39.950 38.460 -0.004 0.000 1.275 186 Y HN 0.037 nan 8.280 nan 0.000 0.491 187 R N 0.325 120.936 120.500 0.185 0.000 2.634 187 R HA 0.709 5.049 4.340 -0.000 0.000 0.263 187 R C -1.865 174.481 176.300 0.077 0.000 1.060 187 R CA -1.179 54.978 56.100 0.095 0.000 0.898 187 R CB 1.780 32.111 30.300 0.052 0.000 1.253 187 R HN 0.801 nan 8.270 nan 0.000 0.461 188 R N 0.901 121.428 120.500 0.045 0.000 2.774 188 R HA 0.640 4.980 4.340 -0.000 0.000 0.272 188 R C -2.771 173.536 176.300 0.012 0.000 1.000 188 R CA -2.133 53.983 56.100 0.027 0.000 0.906 188 R CB 1.535 31.846 30.300 0.018 0.000 1.227 188 R HN 0.442 nan 8.270 nan 0.000 0.468 189 P HA 0.071 nan 4.420 nan 0.000 0.267 189 P C -0.883 176.411 177.300 -0.011 0.000 1.200 189 P CA -0.073 63.015 63.100 -0.020 0.000 0.772 189 P CB 0.741 32.418 31.700 -0.038 0.000 0.855 190 A N 2.204 125.014 122.820 -0.016 0.000 2.362 190 A HA 0.451 4.771 4.320 -0.000 0.000 0.276 190 A C 1.028 178.638 177.584 0.044 0.000 1.153 190 A CA 0.209 52.258 52.037 0.020 0.000 0.813 190 A CB -0.150 18.868 19.000 0.029 0.000 1.081 190 A HN 0.600 nan 8.150 nan 0.000 0.507 191 S N 3.455 119.207 115.700 0.087 0.000 3.976 191 S HA 0.533 5.003 4.470 -0.000 0.000 0.189 191 S C 0.361 175.037 174.600 0.126 0.000 0.917 191 S CA -0.318 57.969 58.200 0.144 0.000 1.552 191 S CB -0.561 62.694 63.200 0.093 0.000 0.676 191 S HN 0.558 nan 8.310 nan 0.000 0.738 192 I N 2.297 122.883 120.570 0.026 0.000 2.428 192 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 192 I C -0.721 175.282 176.117 -0.191 0.000 1.019 192 I CA -0.634 60.551 61.300 -0.193 0.000 1.351 192 I CB 1.232 39.003 38.000 -0.381 0.000 1.412 192 I HN 0.376 nan 8.210 nan 0.000 0.513 193 L N 7.082 128.109 121.223 -0.327 0.000 2.295 193 L HA 0.500 4.840 4.340 -0.000 0.000 0.285 193 L C -1.271 175.340 176.870 -0.432 0.000 1.035 193 L CA 0.202 54.912 54.840 -0.218 0.000 0.806 193 L CB 0.739 42.678 42.059 -0.200 0.000 1.214 193 L HN 0.244 nan 8.230 nan 0.000 0.426 194 F N 5.213 125.093 119.950 -0.116 0.000 2.347 194 F HA 0.468 4.995 4.527 -0.000 0.000 0.366 194 F C -0.129 175.592 175.800 -0.131 0.000 1.107 194 F CA -0.705 57.231 58.000 -0.105 0.000 1.058 194 F CB 1.474 40.516 39.000 0.069 0.000 1.236 194 F HN 0.098 nan 8.300 nan 0.000 0.456 195 V N 3.374 123.180 119.914 -0.179 0.000 2.370 195 V HA 0.483 4.603 4.120 -0.000 0.000 0.279 195 V C 0.278 176.375 176.094 0.004 0.000 1.029 195 V CA -0.513 61.674 62.300 -0.188 0.000 0.870 195 V CB 1.091 32.572 31.823 -0.570 0.000 0.984 195 V HN 0.883 nan 8.190 nan 0.000 0.451 196 T N 1.191 115.803 114.554 0.097 0.000 2.819 196 T HA 0.494 4.844 4.350 -0.000 0.000 0.271 196 T C 0.776 175.550 174.700 0.123 0.000 0.986 196 T CA 0.133 62.327 62.100 0.157 0.000 0.989 196 T CB 1.884 70.865 68.868 0.189 0.000 1.396 196 T HN 0.417 nan 8.240 nan 0.000 0.597 197 S N -1.212 114.557 115.700 0.116 0.000 2.931 197 S HA 0.128 4.598 4.470 -0.000 0.000 0.251 197 S C 1.096 175.737 174.600 0.069 0.000 1.078 197 S CA 0.185 58.441 58.200 0.093 0.000 0.835 197 S CB -0.334 62.923 63.200 0.096 0.000 0.798 197 S HN 0.665 nan 8.310 nan 0.000 0.495 198 D N 1.329 121.766 120.400 0.063 0.000 2.107 198 D HA 0.176 4.816 4.640 -0.000 0.000 0.204 198 D C 0.331 176.652 176.300 0.035 0.000 0.978 198 D CA 1.015 55.041 54.000 0.043 0.000 0.852 198 D CB 0.051 40.873 40.800 0.036 0.000 1.008 198 D HN 0.488 nan 8.370 nan 0.000 0.458 199 E N -0.341 119.879 120.200 0.033 0.000 2.340 199 E HA 0.384 4.734 4.350 -0.000 0.000 0.273 199 E C -2.643 173.973 176.600 0.028 0.000 0.891 199 E CA -1.961 54.452 56.400 0.022 0.000 0.757 199 E CB 2.963 32.666 29.700 0.005 0.000 1.231 199 E HN -0.171 nan 8.360 nan 0.000 0.439 200 P HA -0.048 nan 4.420 nan 0.000 0.269 200 P C -0.550 176.751 177.300 0.002 0.000 1.209 200 P CA -0.007 63.111 63.100 0.031 0.000 0.776 200 P CB 0.572 32.285 31.700 0.021 0.000 0.876 201 S N 1.816 117.524 115.700 0.013 0.000 2.560 201 S HA -0.001 4.469 4.470 -0.000 0.000 0.323 201 S C 1.139 175.657 174.600 -0.136 0.000 1.191 201 S CA 0.048 58.196 58.200 -0.086 0.000 1.231 201 S CB -0.963 62.193 63.200 -0.072 0.000 1.224 201 S HN 0.388 nan 8.310 nan 0.000 0.545 202 T N 4.773 119.248 114.554 -0.131 0.000 2.833 202 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 202 T C 2.114 176.722 174.700 -0.153 0.000 1.054 202 T CA 1.273 63.304 62.100 -0.116 0.000 1.135 202 T CB -0.358 68.452 68.868 -0.096 0.000 0.869 202 T HN 0.742 nan 8.240 nan 0.000 0.466 203 A N 1.175 123.865 122.820 -0.216 0.000 1.969 203 A HA 0.328 4.648 4.320 -0.000 0.000 0.218 203 A C 2.490 179.914 177.584 -0.266 0.000 1.169 203 A CA 1.539 53.432 52.037 -0.240 0.000 0.635 203 A CB -0.712 18.098 19.000 -0.317 0.000 0.810 203 A HN 0.530 nan 8.150 nan 0.000 0.445 204 A N 0.182 122.784 122.820 -0.363 0.000 2.115 204 A HA 0.105 4.425 4.320 -0.000 0.000 0.211 204 A C 2.044 179.419 177.584 -0.348 0.000 1.169 204 A CA 0.759 52.484 52.037 -0.519 0.000 0.787 204 A CB -0.356 17.918 19.000 -1.211 0.000 0.858 204 A HN 0.642 nan 8.150 nan 0.000 0.474 205 R N 0.259 120.632 120.500 -0.212 0.000 2.133 205 R HA -0.209 4.131 4.340 -0.000 0.000 0.247 205 R C 1.391 177.655 176.300 -0.059 0.000 1.151 205 R CA 2.119 58.160 56.100 -0.098 0.000 0.971 205 R CB -0.735 29.526 30.300 -0.064 0.000 0.866 205 R HN 0.378 nan 8.270 nan 0.000 0.447 206 N N 0.169 118.828 118.700 -0.068 0.000 2.521 206 N HA 0.088 4.828 4.740 -0.000 0.000 0.188 206 N C -0.228 175.269 175.510 -0.022 0.000 1.146 206 N CA 0.037 53.063 53.050 -0.040 0.000 0.893 206 N CB 0.091 38.553 38.487 -0.042 0.000 0.975 206 N HN 0.172 nan 8.380 nan 0.000 0.451 207 L N 1.063 122.275 121.223 -0.019 0.000 2.453 207 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 207 L C 0.567 177.464 176.870 0.044 0.000 1.182 207 L CA -0.759 54.098 54.840 0.028 0.000 0.858 207 L CB 0.406 42.504 42.059 0.066 0.000 1.120 207 L HN 0.088 nan 8.230 nan 0.000 0.474 208 A N 3.289 126.130 122.820 0.035 0.000 2.550 208 A HA 0.322 4.642 4.320 -0.000 0.000 0.263 208 A C 1.361 178.968 177.584 0.038 0.000 1.065 208 A CA 0.678 52.727 52.037 0.022 0.000 0.786 208 A CB -0.764 18.238 19.000 0.004 0.000 0.985 208 A HN 1.175 nan 8.150 nan 0.000 0.518 209 G N 1.256 110.078 108.800 0.037 0.000 2.184 209 G HA2 0.090 4.050 3.960 -0.000 0.000 0.264 209 G HA3 0.090 4.050 3.960 -0.000 0.000 0.264 209 G C 0.613 175.562 174.900 0.082 0.000 0.975 209 G CA 0.552 45.681 45.100 0.048 0.000 0.642 209 G HN 2.240 nan 8.290 nan 0.000 0.536 210 A N 0.074 122.965 122.820 0.118 0.000 2.388 210 A HA 0.578 4.898 4.320 -0.000 0.000 0.257 210 A C -0.079 177.599 177.584 0.157 0.000 1.095 210 A CA 0.247 52.407 52.037 0.204 0.000 0.791 210 A CB 0.463 19.658 19.000 0.325 0.000 1.029 210 A HN 0.245 nan 8.150 nan 0.000 0.489 211 D N 0.713 121.221 120.400 0.181 0.000 2.481 211 D HA 0.485 5.125 4.640 -0.000 0.000 0.244 211 D C -0.471 175.935 176.300 0.176 0.000 1.057 211 D CA -0.061 54.011 54.000 0.121 0.000 0.848 211 D CB 2.017 42.855 40.800 0.065 0.000 1.388 211 D HN 0.465 nan 8.370 nan 0.000 0.475 212 V N -1.302 118.683 119.914 0.119 0.000 2.581 212 V HA 1.008 5.128 4.120 -0.000 0.000 0.303 212 V C -0.278 175.857 176.094 0.068 0.000 1.041 212 V CA -0.607 61.769 62.300 0.127 0.000 0.907 212 V CB 1.276 33.147 31.823 0.079 0.000 0.994 212 V HN 0.722 nan 8.190 nan 0.000 0.442 213 A N 2.573 125.428 122.820 0.059 0.000 2.583 213 A HA 0.926 5.246 4.320 -0.000 0.000 0.289 213 A C -0.393 177.207 177.584 0.027 0.000 1.151 213 A CA -0.640 51.411 52.037 0.022 0.000 0.695 213 A CB 1.848 20.839 19.000 -0.014 0.000 1.290 213 A HN 0.920 nan 8.150 nan 0.000 0.419 214 T N 0.412 114.980 114.554 0.025 0.000 2.876 214 T HA 0.538 4.888 4.350 -0.000 0.000 0.289 214 T C 1.145 175.872 174.700 0.046 0.000 1.014 214 T CA 0.338 62.463 62.100 0.041 0.000 0.986 214 T CB 1.614 70.507 68.868 0.042 0.000 1.021 214 T HN 1.433 nan 8.240 nan 0.000 0.458 215 A N 1.968 124.833 122.820 0.075 0.000 2.131 215 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 215 A C 2.213 179.847 177.584 0.083 0.000 1.158 215 A CA 2.093 54.194 52.037 0.108 0.000 0.665 215 A CB -0.647 18.447 19.000 0.156 0.000 0.795 215 A HN 0.823 nan 8.150 nan 0.000 0.460 216 S N -0.258 115.478 115.700 0.060 0.000 2.478 216 S HA -0.029 4.441 4.470 -0.000 0.000 0.222 216 S C 1.163 175.785 174.600 0.036 0.000 1.008 216 S CA 0.737 58.965 58.200 0.047 0.000 0.928 216 S CB -0.163 63.060 63.200 0.040 0.000 0.781 216 S HN 0.847 nan 8.310 nan 0.000 0.518 217 E N 0.403 120.622 120.200 0.032 0.000 2.759 217 E HA 0.357 4.707 4.350 -0.000 0.000 0.220 217 E C -0.225 176.385 176.600 0.017 0.000 0.974 217 E CA -0.416 55.998 56.400 0.023 0.000 1.148 217 E CB 0.432 30.143 29.700 0.019 0.000 1.059 217 E HN 0.208 nan 8.360 nan 0.000 0.493 218 V N 3.134 123.059 119.914 0.019 0.000 2.485 218 V HA 0.085 4.205 4.120 -0.000 0.000 0.287 218 V C -0.525 175.571 176.094 0.004 0.000 1.022 218 V CA -0.032 62.271 62.300 0.005 0.000 1.067 218 V CB -0.237 31.581 31.823 -0.008 0.000 0.967 218 V HN 0.525 nan 8.190 nan 0.000 0.479 219 N N 3.609 122.307 118.700 -0.003 0.000 2.563 219 N HA 0.399 5.139 4.740 -0.000 0.000 0.288 219 N C 0.740 176.244 175.510 -0.010 0.000 1.246 219 N CA -0.111 52.937 53.050 -0.004 0.000 0.946 219 N CB 0.657 39.144 38.487 -0.000 0.000 1.213 219 N HN 0.404 nan 8.380 nan 0.000 0.578 220 T N -0.790 113.758 114.554 -0.010 0.000 2.778 220 T HA -0.148 4.202 4.350 -0.000 0.000 0.269 220 T C 1.095 175.790 174.700 -0.008 0.000 1.050 220 T CA 1.454 63.547 62.100 -0.012 0.000 1.137 220 T CB -0.330 68.532 68.868 -0.010 0.000 0.860 220 T HN 0.544 nan 8.240 nan 0.000 0.468 221 E N 0.648 120.846 120.200 -0.004 0.000 2.107 221 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 221 E C 1.952 178.551 176.600 -0.002 0.000 0.982 221 E CA 0.923 57.323 56.400 -0.001 0.000 0.809 221 E CB -0.022 29.680 29.700 0.003 0.000 0.756 221 E HN 0.500 nan 8.360 nan 0.000 0.459 222 D N 0.637 121.032 120.400 -0.008 0.000 2.097 222 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 222 D C 1.942 178.225 176.300 -0.029 0.000 0.984 222 D CA 0.714 54.704 54.000 -0.016 0.000 0.826 222 D CB -0.049 40.736 40.800 -0.025 0.000 0.973 222 D HN 0.089 nan 8.370 nan 0.000 0.460 223 L N 0.331 121.536 121.223 -0.031 0.000 2.093 223 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 223 L C 1.064 177.923 176.870 -0.018 0.000 1.085 223 L CA 0.803 55.623 54.840 -0.034 0.000 0.755 223 L CB -0.674 41.367 42.059 -0.030 0.000 0.904 223 L HN -0.089 nan 8.230 nan 0.000 0.435 224 A N 0.124 122.940 122.820 -0.007 0.000 3.216 224 A HA 0.499 4.819 4.320 -0.000 0.000 0.321 224 A C -2.456 175.135 177.584 0.012 0.000 1.042 224 A CA -0.979 51.062 52.037 0.007 0.000 0.838 224 A CB -0.082 18.919 19.000 0.002 0.000 1.136 224 A HN -0.054 nan 8.150 nan 0.000 0.483 225 P HA 0.179 nan 4.420 nan 0.000 0.262 225 P C 1.028 178.336 177.300 0.013 0.000 1.199 225 P CA 1.962 65.073 63.100 0.017 0.000 0.763 225 P CB 0.646 32.361 31.700 0.024 0.000 0.790 226 G N 3.214 112.019 108.800 0.008 0.000 2.143 226 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.249 226 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.249 226 G C 0.828 175.731 174.900 0.005 0.000 0.981 226 G CA 0.274 45.377 45.100 0.005 0.000 0.665 226 G HN 0.992 nan 8.290 nan 0.000 0.528 227 G N -1.459 107.345 108.800 0.006 0.000 2.199 227 G HA2 0.186 4.146 3.960 -0.000 0.000 0.254 227 G HA3 0.186 4.146 3.960 -0.000 0.000 0.254 227 G C 0.780 175.685 174.900 0.008 0.000 0.982 227 G CA 1.189 46.292 45.100 0.005 0.000 0.632 227 G HN 2.314 nan 8.290 nan 0.000 0.529 228 A N 1.483 124.310 122.820 0.012 0.000 2.350 228 A HA 0.702 5.021 4.320 -0.000 0.000 0.293 228 A C -1.590 176.010 177.584 0.028 0.000 1.231 228 A CA -0.869 51.179 52.037 0.019 0.000 0.883 228 A CB 0.454 19.465 19.000 0.018 0.000 1.133 228 A HN 0.212 nan 8.150 nan 0.000 0.533 229 P HA 0.416 nan 4.420 nan 0.000 0.274 229 P C 0.615 177.938 177.300 0.038 0.000 1.237 229 P CA 0.950 64.063 63.100 0.021 0.000 0.793 229 P CB 0.722 32.429 31.700 0.012 0.000 0.977 230 G N 0.214 109.029 108.800 0.024 0.000 2.638 230 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.269 230 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.269 230 G C -0.223 174.676 174.900 -0.002 0.000 1.141 230 G CA -0.624 44.488 45.100 0.019 0.000 1.081 230 G HN 0.672 nan 8.290 nan 0.000 0.527 231 R N 0.092 120.555 120.500 -0.061 0.000 2.349 231 R HA 0.535 4.875 4.340 -0.000 0.000 0.299 231 R C 0.500 176.522 176.300 -0.463 0.000 1.027 231 R CA -1.038 54.939 56.100 -0.205 0.000 0.958 231 R CB 0.519 30.767 30.300 -0.086 0.000 1.047 231 R HN 0.385 nan 8.270 nan 0.000 0.468 232 L N 4.497 125.136 121.223 -0.973 0.000 2.565 232 L HA 0.127 4.467 4.340 -0.000 0.000 0.275 232 L C -0.867 175.692 176.870 -0.519 0.000 1.137 232 L CA 1.092 55.468 54.840 -0.773 0.000 0.915 232 L CB 0.427 41.942 42.059 -0.907 0.000 1.232 232 L HN 0.635 nan 8.230 nan 0.000 0.473 233 T N 3.465 117.796 114.554 -0.371 0.000 2.950 233 T HA 0.642 4.992 4.350 -0.000 0.000 0.288 233 T C -0.865 173.639 174.700 -0.327 0.000 1.035 233 T CA -0.572 61.310 62.100 -0.362 0.000 1.028 233 T CB 2.122 70.842 68.868 -0.247 0.000 1.109 233 T HN 0.397 nan 8.240 nan 0.000 0.514 234 V N 2.270 121.915 119.914 -0.448 0.000 2.567 234 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 234 V C -1.827 174.096 176.094 -0.286 0.000 1.047 234 V CA -0.762 61.338 62.300 -0.333 0.000 0.880 234 V CB 0.331 31.850 31.823 -0.507 0.000 1.009 234 V HN 0.746 nan 8.190 nan 0.000 0.429 235 F N 3.118 122.971 119.950 -0.163 0.000 2.457 235 F HA 0.687 5.214 4.527 -0.000 0.000 0.330 235 F C 1.003 176.752 175.800 -0.084 0.000 1.069 235 F CA -0.340 57.612 58.000 -0.079 0.000 1.009 235 F CB 1.944 40.924 39.000 -0.033 0.000 1.276 235 F HN 0.391 nan 8.300 nan 0.000 0.492 236 T N 0.188 114.870 114.554 0.213 0.000 2.907 236 T HA 0.141 4.491 4.350 -0.000 0.000 0.284 236 T C 1.041 175.828 174.700 0.144 0.000 1.004 236 T CA -0.420 61.771 62.100 0.152 0.000 1.063 236 T CB 1.334 70.315 68.868 0.187 0.000 0.992 236 T HN 0.751 nan 8.240 nan 0.000 0.483 237 E N 2.013 122.268 120.200 0.092 0.000 2.130 237 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 237 E C 1.705 178.334 176.600 0.049 0.000 0.998 237 E CA 2.068 58.496 56.400 0.047 0.000 0.806 237 E CB -0.126 29.591 29.700 0.029 0.000 0.738 237 E HN 0.442 nan 8.360 nan 0.000 0.459 238 S N -0.244 115.502 115.700 0.076 0.000 2.446 238 S HA 0.128 4.598 4.470 -0.000 0.000 0.225 238 S C 1.874 176.536 174.600 0.102 0.000 1.016 238 S CA 0.492 58.735 58.200 0.073 0.000 0.943 238 S CB 0.079 63.322 63.200 0.072 0.000 0.786 238 S HN 0.531 nan 8.310 nan 0.000 0.508 239 A N 1.311 124.224 122.820 0.154 0.000 1.929 239 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 239 A C 1.994 179.746 177.584 0.280 0.000 1.176 239 A CA 0.714 52.891 52.037 0.234 0.000 0.628 239 A CB -0.562 18.614 19.000 0.293 0.000 0.816 239 A HN 0.443 nan 8.150 nan 0.000 0.444 240 L N -0.848 120.475 121.223 0.167 0.000 2.141 240 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 240 L C 2.847 179.695 176.870 -0.038 0.000 1.094 240 L CA 1.243 56.027 54.840 -0.093 0.000 0.763 240 L CB -0.345 41.571 42.059 -0.239 0.000 0.908 240 L HN 0.468 nan 8.230 nan 0.000 0.437 241 A N -0.822 122.006 122.820 0.013 0.000 1.898 241 A HA -0.214 4.106 4.320 -0.000 0.000 0.214 241 A C 2.148 179.762 177.584 0.050 0.000 1.183 241 A CA 1.253 53.301 52.037 0.018 0.000 0.622 241 A CB -0.340 18.669 19.000 0.015 0.000 0.824 241 A HN 0.448 nan 8.150 nan 0.000 0.444 242 E N -0.429 119.818 120.200 0.078 0.000 2.152 242 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 242 E C 1.461 178.120 176.600 0.099 0.000 0.983 242 E CA 0.848 57.298 56.400 0.083 0.000 0.818 242 E CB -0.008 29.746 29.700 0.090 0.000 0.758 242 E HN 0.256 nan 8.360 nan 0.000 0.467 243 V N 0.464 120.464 119.914 0.143 0.000 3.444 243 V HA -0.077 4.043 4.120 -0.000 0.000 0.271 243 V C 1.821 177.986 176.094 0.117 0.000 1.188 243 V CA 1.146 63.546 62.300 0.166 0.000 1.168 243 V CB -0.135 31.880 31.823 0.321 0.000 0.810 243 V HN 0.400 nan 8.190 nan 0.000 0.500 244 A N -0.386 122.493 122.820 0.098 0.000 1.897 244 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 244 A C 1.882 179.494 177.584 0.047 0.000 1.181 244 A CA 1.165 53.249 52.037 0.078 0.000 0.620 244 A CB -0.258 18.778 19.000 0.060 0.000 0.821 244 A HN 0.598 nan 8.150 nan 0.000 0.443 245 E N -0.004 120.220 120.200 0.041 0.000 2.416 245 E HA 0.036 4.386 4.350 -0.000 0.000 0.189 245 E C 0.256 176.870 176.600 0.024 0.000 1.091 245 E CA -0.339 56.078 56.400 0.028 0.000 0.889 245 E CB 0.179 29.895 29.700 0.027 0.000 1.015 245 E HN 0.330 nan 8.360 nan 0.000 0.479 246 R N 0.000 120.514 120.500 0.024 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.109 56.100 0.015 0.000 0.921 246 R CB 0.000 30.311 30.300 0.018 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535