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 1q86_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQATIYDLDG NTDGEVDLPD VFETPVRSDL IGKAVRAAQA NRKQDYGSDE DATA SEQUENCE YAGLRTPAES FGSGRGQAHV PKLDGRARRV 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 55.270 55.300 -0.050 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 Q N 0.964 120.724 119.800 -0.067 0.000 2.266 2 Q HA 0.832 5.172 4.340 -0.000 0.000 0.261 2 Q C -1.085 174.859 176.000 -0.093 0.000 0.985 2 Q CA -0.676 55.082 55.803 -0.074 0.000 0.873 2 Q CB 1.774 30.480 28.738 -0.052 0.000 1.306 2 Q HN 0.621 nan 8.270 nan 0.000 0.447 3 A N 1.358 124.115 122.820 -0.104 0.000 2.310 3 A HA 0.561 4.881 4.320 -0.000 0.000 0.304 3 A C -0.662 176.888 177.584 -0.058 0.000 1.231 3 A CA -0.807 51.165 52.037 -0.108 0.000 0.799 3 A CB 0.646 19.534 19.000 -0.187 0.000 1.162 3 A HN 0.642 nan 8.150 nan 0.000 0.486 4 T N 4.332 118.882 114.554 -0.008 0.000 2.775 4 T HA 0.262 4.612 4.350 -0.000 0.000 0.287 4 T C 0.570 175.282 174.700 0.020 0.000 0.909 4 T CA 0.471 62.556 62.100 -0.024 0.000 1.081 4 T CB -0.790 68.072 68.868 -0.010 0.000 0.891 4 T HN 0.465 nan 8.240 nan 0.000 0.544 5 I N 3.428 123.967 120.570 -0.052 0.000 2.754 5 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 5 I C -0.234 175.831 176.117 -0.086 0.000 1.166 5 I CA -0.137 61.172 61.300 0.016 0.000 1.417 5 I CB 0.353 38.345 38.000 -0.014 0.000 1.382 5 I HN 0.500 nan 8.210 nan 0.000 0.588 6 Y N 2.825 123.120 120.300 -0.009 0.000 2.536 6 Y HA 0.291 4.841 4.550 -0.000 0.000 0.347 6 Y C -0.015 175.896 175.900 0.018 0.000 1.000 6 Y CA -1.247 56.855 58.100 0.002 0.000 1.051 6 Y CB 1.275 39.734 38.460 -0.002 0.000 1.259 6 Y HN 0.537 nan 8.280 nan 0.000 0.468 7 D N 1.079 121.575 120.400 0.160 0.000 2.277 7 D HA 0.148 4.788 4.640 -0.000 0.000 0.250 7 D C 0.516 176.901 176.300 0.141 0.000 1.032 7 D CA -0.540 53.531 54.000 0.118 0.000 0.947 7 D CB 1.238 42.078 40.800 0.067 0.000 1.159 7 D HN 0.619 nan 8.370 nan 0.000 0.460 8 L N 0.038 121.337 121.223 0.127 0.000 2.841 8 L HA -0.109 4.231 4.340 -0.000 0.000 0.249 8 L C 0.621 177.555 176.870 0.107 0.000 1.177 8 L CA 0.791 55.711 54.840 0.133 0.000 0.864 8 L CB -0.553 41.580 42.059 0.124 0.000 1.026 8 L HN 0.342 nan 8.230 nan 0.000 0.457 9 D N -0.378 120.083 120.400 0.102 0.000 2.454 9 D HA 0.124 4.764 4.640 -0.000 0.000 0.214 9 D C 1.605 177.966 176.300 0.103 0.000 1.088 9 D CA 1.038 55.088 54.000 0.085 0.000 0.855 9 D CB 1.212 42.051 40.800 0.065 0.000 1.025 9 D HN 0.319 nan 8.370 nan 0.000 0.502 10 G N 1.347 110.238 108.800 0.153 0.000 2.163 10 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.213 10 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.213 10 G C 0.044 175.131 174.900 0.312 0.000 0.991 10 G CA -0.495 44.732 45.100 0.211 0.000 0.653 10 G HN 0.128 nan 8.290 nan 0.000 0.518 11 N N 1.473 120.290 118.700 0.195 0.000 2.443 11 N HA 0.514 5.254 4.740 -0.000 0.000 0.295 11 N C 0.686 176.128 175.510 -0.113 0.000 1.076 11 N CA 0.409 53.502 53.050 0.071 0.000 0.919 11 N CB 1.335 39.839 38.487 0.028 0.000 1.176 11 N HN 0.491 nan 8.380 nan 0.000 0.487 12 T N -1.829 112.549 114.554 -0.295 0.000 2.937 12 T HA 0.009 4.359 4.350 -0.000 0.000 0.316 12 T C 0.153 174.696 174.700 -0.262 0.000 1.079 12 T CA -0.158 61.637 62.100 -0.508 0.000 1.131 12 T CB 0.778 69.424 68.868 -0.370 0.000 1.000 12 T HN 0.505 nan 8.240 nan 0.000 0.549 13 D N 1.326 121.578 120.400 -0.246 0.000 3.220 13 D HA 0.366 5.006 4.640 -0.000 0.000 0.309 13 D C 0.694 176.932 176.300 -0.103 0.000 1.276 13 D CA 0.411 54.337 54.000 -0.123 0.000 0.736 13 D CB -0.095 40.663 40.800 -0.070 0.000 1.304 13 D HN 1.203 nan 8.370 nan 0.000 0.582 14 G N 1.744 110.476 108.800 -0.112 0.000 2.508 14 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.220 14 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.220 14 G C -0.857 173.986 174.900 -0.095 0.000 1.287 14 G CA 0.022 45.072 45.100 -0.084 0.000 0.916 14 G HN 0.593 nan 8.290 nan 0.000 0.574 15 E N -2.596 117.562 120.200 -0.069 0.000 2.584 15 E HA 0.500 4.850 4.350 -0.000 0.000 0.295 15 E C -1.172 175.393 176.600 -0.058 0.000 1.109 15 E CA -0.973 55.386 56.400 -0.068 0.000 0.900 15 E CB 0.977 30.634 29.700 -0.071 0.000 1.195 15 E HN 1.163 nan 8.360 nan 0.000 0.433 16 V N 0.750 120.624 119.914 -0.066 0.000 3.103 16 V HA 0.386 4.506 4.120 -0.000 0.000 0.318 16 V C -0.346 175.694 176.094 -0.089 0.000 1.114 16 V CA -0.997 61.262 62.300 -0.068 0.000 1.020 16 V CB 1.776 33.558 31.823 -0.067 0.000 1.085 16 V HN 0.719 nan 8.190 nan 0.000 0.446 17 D N 1.827 122.177 120.400 -0.082 0.000 2.390 17 D HA 0.232 4.872 4.640 -0.000 0.000 0.249 17 D C -0.269 175.945 176.300 -0.144 0.000 1.144 17 D CA -0.192 53.753 54.000 -0.092 0.000 0.880 17 D CB 1.688 42.450 40.800 -0.063 0.000 1.182 17 D HN 0.287 nan 8.370 nan 0.000 0.451 18 L N 5.567 126.680 121.223 -0.184 0.000 2.385 18 L HA 0.185 4.525 4.340 -0.000 0.000 0.281 18 L C -2.005 174.741 176.870 -0.207 0.000 1.106 18 L CA -1.236 53.413 54.840 -0.318 0.000 0.856 18 L CB 0.083 41.938 42.059 -0.339 0.000 1.186 18 L HN 0.158 nan 8.230 nan 0.000 0.453 19 P HA -0.063 nan 4.420 nan 0.000 0.268 19 P C -0.048 177.303 177.300 0.085 0.000 1.189 19 P CA -0.016 63.080 63.100 -0.006 0.000 0.771 19 P CB 0.707 32.442 31.700 0.059 0.000 0.822 20 D N 0.710 121.150 120.400 0.068 0.000 2.133 20 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 20 D C 1.846 178.203 176.300 0.095 0.000 0.997 20 D CA 1.745 55.785 54.000 0.066 0.000 0.840 20 D CB -0.821 40.001 40.800 0.037 0.000 0.947 20 D HN 0.303 nan 8.370 nan 0.000 0.452 21 V N -0.921 119.056 119.914 0.106 0.000 2.370 21 V HA -0.284 3.836 4.120 -0.000 0.000 0.252 21 V C 2.024 178.123 176.094 0.009 0.000 1.068 21 V CA 1.471 63.791 62.300 0.034 0.000 1.061 21 V CB -1.393 30.414 31.823 -0.028 0.000 0.656 21 V HN -0.011 nan 8.190 nan 0.000 0.455 22 F N 1.232 121.144 119.950 -0.064 0.000 2.664 22 F HA 0.079 4.605 4.527 -0.000 0.000 0.297 22 F C 2.176 177.948 175.800 -0.046 0.000 1.164 22 F CA 1.297 59.255 58.000 -0.070 0.000 1.472 22 F CB -0.649 38.282 39.000 -0.116 0.000 1.108 22 F HN 0.321 nan 8.300 nan 0.000 0.596 23 E N -1.214 119.051 120.200 0.109 0.000 2.501 23 E HA 0.073 4.423 4.350 -0.000 0.000 0.201 23 E C 0.336 176.951 176.600 0.024 0.000 1.016 23 E CA -0.049 56.386 56.400 0.059 0.000 0.920 23 E CB 0.339 30.068 29.700 0.048 0.000 1.023 23 E HN 0.064 nan 8.360 nan 0.000 0.474 24 T N 4.088 118.643 114.554 0.003 0.000 2.870 24 T HA 0.088 4.438 4.350 -0.000 0.000 0.300 24 T C -2.253 172.440 174.700 -0.011 0.000 0.989 24 T CA -1.083 61.009 62.100 -0.013 0.000 1.139 24 T CB 0.679 69.524 68.868 -0.038 0.000 0.920 24 T HN 0.038 nan 8.240 nan 0.000 0.537 25 P HA 0.084 nan 4.420 nan 0.000 0.266 25 P C -0.210 177.085 177.300 -0.008 0.000 1.215 25 P CA -0.263 62.835 63.100 -0.003 0.000 0.763 25 P CB 0.263 31.962 31.700 -0.001 0.000 0.806 26 V N 5.430 125.340 119.914 -0.005 0.000 2.509 26 V HA -0.070 4.050 4.120 -0.000 0.000 0.297 26 V C 1.345 177.436 176.094 -0.005 0.000 1.014 26 V CA 0.853 63.148 62.300 -0.007 0.000 1.127 26 V CB -0.662 31.161 31.823 0.000 0.000 0.925 26 V HN 0.528 nan 8.190 nan 0.000 0.480 27 R N 3.588 124.082 120.500 -0.009 0.000 2.651 27 R HA 0.252 4.591 4.340 -0.000 0.000 0.282 27 R C 1.416 177.713 176.300 -0.005 0.000 1.565 27 R CA 0.453 56.549 56.100 -0.006 0.000 1.661 27 R CB 0.456 30.750 30.300 -0.008 0.000 1.189 27 R HN 0.860 nan 8.270 nan 0.000 0.621 28 S N 0.719 116.418 115.700 -0.002 0.000 2.392 28 S HA -0.279 4.191 4.470 -0.000 0.000 0.232 28 S C 1.478 176.077 174.600 -0.001 0.000 1.041 28 S CA 1.682 59.882 58.200 -0.001 0.000 1.026 28 S CB -0.287 62.914 63.200 0.003 0.000 0.845 28 S HN 0.690 nan 8.310 nan 0.000 0.465 29 D N 2.445 122.844 120.400 -0.001 0.000 2.078 29 D HA -0.163 4.477 4.640 -0.000 0.000 0.193 29 D C 2.187 178.486 176.300 -0.003 0.000 0.990 29 D CA 1.314 55.313 54.000 -0.002 0.000 0.827 29 D CB -0.821 39.978 40.800 -0.001 0.000 0.975 29 D HN 0.498 nan 8.370 nan 0.000 0.451 30 L N 0.278 121.499 121.223 -0.004 0.000 2.042 30 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 30 L C 2.936 179.802 176.870 -0.006 0.000 1.076 30 L CA 0.854 55.691 54.840 -0.006 0.000 0.749 30 L CB -0.422 41.633 42.059 -0.007 0.000 0.893 30 L HN 0.042 nan 8.230 nan 0.000 0.432 31 I N -0.037 120.529 120.570 -0.008 0.000 2.127 31 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 31 I C 2.685 178.799 176.117 -0.005 0.000 1.075 31 I CA 1.603 62.898 61.300 -0.008 0.000 1.334 31 I CB -1.016 36.979 38.000 -0.009 0.000 1.040 31 I HN 0.280 nan 8.210 nan 0.000 0.405 32 G N 0.799 109.598 108.800 -0.003 0.000 2.475 32 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.220 32 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.220 32 G C 1.701 176.600 174.900 -0.001 0.000 1.125 32 G CA 1.152 46.251 45.100 -0.001 0.000 0.755 32 G HN 0.358 nan 8.290 nan 0.000 0.565 33 K N 0.498 120.898 120.400 -0.001 0.000 2.025 33 K HA 0.116 4.436 4.320 -0.000 0.000 0.207 33 K C 2.825 179.424 176.600 -0.001 0.000 1.049 33 K CA 1.243 57.530 56.287 -0.001 0.000 0.933 33 K CB -0.364 32.135 32.500 -0.002 0.000 0.714 33 K HN 0.175 nan 8.250 nan 0.000 0.438 34 A N 0.622 123.440 122.820 -0.002 0.000 1.940 34 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 34 A C 2.199 179.782 177.584 -0.001 0.000 1.176 34 A CA 1.754 53.789 52.037 -0.002 0.000 0.631 34 A CB -0.604 18.393 19.000 -0.005 0.000 0.814 34 A HN 0.200 nan 8.150 nan 0.000 0.446 35 V N -0.578 119.336 119.914 -0.001 0.000 2.548 35 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 35 V C 2.553 178.649 176.094 0.002 0.000 1.055 35 V CA 1.968 64.268 62.300 0.001 0.000 1.065 35 V CB -0.757 31.066 31.823 0.000 0.000 0.681 35 V HN 0.527 nan 8.190 nan 0.000 0.462 36 R N 0.007 120.508 120.500 0.002 0.000 2.073 36 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 36 R C 2.431 178.734 176.300 0.005 0.000 1.134 36 R CA 1.587 57.689 56.100 0.004 0.000 0.952 36 R CB -0.491 29.811 30.300 0.004 0.000 0.850 36 R HN 0.528 nan 8.270 nan 0.000 0.433 37 A N 0.681 123.504 122.820 0.004 0.000 1.877 37 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 37 A C 2.304 179.892 177.584 0.006 0.000 1.186 37 A CA 1.764 53.804 52.037 0.005 0.000 0.620 37 A CB -0.730 18.272 19.000 0.003 0.000 0.822 37 A HN 0.457 nan 8.150 nan 0.000 0.443 38 A N -0.943 121.880 122.820 0.005 0.000 1.933 38 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 38 A C 2.111 179.700 177.584 0.007 0.000 1.175 38 A CA 1.664 53.705 52.037 0.006 0.000 0.628 38 A CB -0.506 18.496 19.000 0.004 0.000 0.814 38 A HN 0.661 nan 8.150 nan 0.000 0.444 39 Q N -1.067 118.737 119.800 0.007 0.000 2.230 39 Q HA 0.037 4.377 4.340 -0.000 0.000 0.202 39 Q C 2.319 178.326 176.000 0.011 0.000 0.963 39 Q CA 0.984 56.792 55.803 0.008 0.000 0.866 39 Q CB -0.210 28.532 28.738 0.007 0.000 0.931 39 Q HN 0.700 nan 8.270 nan 0.000 0.452 40 A N 1.250 124.078 122.820 0.013 0.000 1.878 40 A HA -0.107 4.213 4.320 -0.000 0.000 0.213 40 A C 1.671 179.267 177.584 0.019 0.000 1.192 40 A CA 0.798 52.846 52.037 0.018 0.000 0.619 40 A CB -0.311 18.699 19.000 0.017 0.000 0.837 40 A HN 0.256 nan 8.150 nan 0.000 0.446 41 N N 0.495 119.204 118.700 0.015 0.000 2.417 41 N HA -0.185 4.555 4.740 -0.000 0.000 0.187 41 N C 1.438 176.958 175.510 0.017 0.000 1.027 41 N CA 1.573 54.632 53.050 0.015 0.000 0.891 41 N CB -0.333 38.160 38.487 0.011 0.000 0.956 41 N HN 0.788 nan 8.380 nan 0.000 0.442 42 R N -0.396 120.114 120.500 0.016 0.000 2.393 42 R HA 0.259 4.598 4.340 -0.000 0.000 0.244 42 R C -0.057 176.255 176.300 0.020 0.000 0.920 42 R CA -0.308 55.802 56.100 0.016 0.000 1.076 42 R CB 0.227 30.535 30.300 0.012 0.000 1.119 42 R HN -0.250 nan 8.270 nan 0.000 0.524 43 K N 2.216 122.631 120.400 0.026 0.000 2.298 43 K HA 0.128 4.448 4.320 -0.000 0.000 0.280 43 K C -0.412 176.219 176.600 0.052 0.000 1.032 43 K CA -0.010 56.298 56.287 0.036 0.000 0.958 43 K CB 1.065 33.593 32.500 0.047 0.000 0.978 43 K HN 0.215 nan 8.250 nan 0.000 0.472 44 Q N 1.384 121.218 119.800 0.057 0.000 2.259 44 Q HA 0.197 4.537 4.340 -0.000 0.000 0.246 44 Q C -0.616 175.473 176.000 0.149 0.000 0.920 44 Q CA -0.795 55.054 55.803 0.075 0.000 0.895 44 Q CB 1.021 29.791 28.738 0.054 0.000 1.220 44 Q HN 0.450 nan 8.270 nan 0.000 0.439 45 D N 1.196 121.672 120.400 0.126 0.000 2.382 45 D HA 0.203 4.843 4.640 -0.000 0.000 0.245 45 D C -0.672 175.761 176.300 0.223 0.000 1.120 45 D CA 0.501 54.583 54.000 0.136 0.000 0.890 45 D CB 0.479 41.309 40.800 0.049 0.000 1.201 45 D HN 0.409 nan 8.370 nan 0.000 0.433 46 Y N -1.367 118.935 120.300 0.003 0.000 2.829 46 Y HA 0.734 5.284 4.550 -0.000 0.000 0.322 46 Y C -0.239 175.662 175.900 0.003 0.000 1.357 46 Y CA -1.141 56.961 58.100 0.003 0.000 1.081 46 Y CB 1.264 39.726 38.460 0.004 0.000 1.339 46 Y HN 0.556 nan 8.280 nan 0.000 0.469 47 G N 0.389 109.222 108.800 0.055 0.000 2.329 47 G HA2 0.428 4.388 3.960 -0.000 0.000 0.308 47 G HA3 0.428 4.388 3.960 -0.000 0.000 0.308 47 G C -1.274 173.645 174.900 0.032 0.000 1.587 47 G CA -0.599 44.460 45.100 -0.068 0.000 0.978 47 G HN 1.242 nan 8.290 nan 0.000 0.685 48 S N 0.528 116.239 115.700 0.019 0.000 2.600 48 S HA 0.469 4.939 4.470 -0.000 0.000 0.265 48 S C 0.267 174.873 174.600 0.010 0.000 1.325 48 S CA -0.207 58.010 58.200 0.028 0.000 1.002 48 S CB 1.448 64.661 63.200 0.021 0.000 0.921 48 S HN 0.817 nan 8.310 nan 0.000 0.554 49 D N 0.795 121.209 120.400 0.023 0.000 2.487 49 D HA -0.022 4.618 4.640 -0.000 0.000 0.243 49 D C 1.158 177.455 176.300 -0.004 0.000 1.154 49 D CA 0.084 54.102 54.000 0.030 0.000 0.876 49 D CB 0.564 41.398 40.800 0.058 0.000 1.161 49 D HN 0.566 nan 8.370 nan 0.000 0.478 50 E N 3.233 123.406 120.200 -0.044 0.000 2.147 50 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 50 E C 1.002 177.427 176.600 -0.291 0.000 1.005 50 E CA 1.353 57.637 56.400 -0.194 0.000 0.810 50 E CB -0.152 29.377 29.700 -0.285 0.000 0.736 50 E HN 0.695 nan 8.360 nan 0.000 0.460 51 Y N -0.096 120.200 120.300 -0.007 0.000 2.485 51 Y HA 0.325 4.875 4.550 -0.000 0.000 0.260 51 Y C 0.772 176.668 175.900 -0.006 0.000 1.173 51 Y CA -0.336 57.760 58.100 -0.008 0.000 1.252 51 Y CB 0.512 38.968 38.460 -0.006 0.000 1.123 51 Y HN -0.142 nan 8.280 nan 0.000 0.524 52 A N 0.637 123.519 122.820 0.103 0.000 2.537 52 A HA 0.365 4.685 4.320 -0.000 0.000 0.260 52 A C 1.588 179.204 177.584 0.052 0.000 1.082 52 A CA 1.105 53.182 52.037 0.068 0.000 0.765 52 A CB -0.936 18.087 19.000 0.040 0.000 1.019 52 A HN 0.897 nan 8.150 nan 0.000 0.507 53 G N 1.425 110.257 108.800 0.053 0.000 2.217 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 53 G C 0.652 175.580 174.900 0.047 0.000 0.990 53 G CA 0.485 45.608 45.100 0.038 0.000 0.627 53 G HN 0.839 nan 8.290 nan 0.000 0.522 54 L N -0.004 121.270 121.223 0.084 0.000 2.592 54 L HA 0.300 4.640 4.340 -0.000 0.000 0.227 54 L C 1.600 178.522 176.870 0.087 0.000 1.127 54 L CA -0.100 54.802 54.840 0.104 0.000 0.884 54 L CB 0.188 42.360 42.059 0.189 0.000 1.065 54 L HN 0.083 nan 8.230 nan 0.000 0.457 55 R N 0.543 121.078 120.500 0.058 0.000 3.701 55 R HA 0.225 4.565 4.340 -0.000 0.000 0.210 55 R C -0.237 176.063 176.300 -0.000 0.000 1.598 55 R CA 0.116 56.220 56.100 0.008 0.000 1.427 55 R CB 0.118 30.415 30.300 -0.005 0.000 1.339 55 R HN -0.079 nan 8.270 nan 0.000 0.720 56 T N -0.052 114.501 114.554 -0.001 0.000 2.907 56 T HA 0.225 4.575 4.350 -0.000 0.000 0.344 56 T C -2.426 172.266 174.700 -0.013 0.000 1.675 56 T CA -1.076 61.020 62.100 -0.007 0.000 1.076 56 T CB 1.523 70.391 68.868 0.001 0.000 1.483 56 T HN 0.230 nan 8.240 nan 0.000 0.487 57 P HA 0.395 nan 4.420 nan 0.000 0.268 57 P C 0.447 177.720 177.300 -0.045 0.000 1.329 57 P CA -0.084 62.997 63.100 -0.032 0.000 0.899 57 P CB -0.251 31.428 31.700 -0.036 0.000 1.378 58 A N 1.044 123.842 122.820 -0.037 0.000 2.632 58 A HA -0.076 4.244 4.320 -0.000 0.000 0.231 58 A C 0.314 177.852 177.584 -0.077 0.000 1.027 58 A CA 0.873 52.880 52.037 -0.050 0.000 0.759 58 A CB -0.242 18.746 19.000 -0.020 0.000 0.939 58 A HN 0.321 nan 8.150 nan 0.000 0.505 59 E N 0.393 120.511 120.200 -0.136 0.000 2.393 59 E HA 0.456 4.806 4.350 -0.000 0.000 0.273 59 E C -0.955 175.518 176.600 -0.212 0.000 0.918 59 E CA -0.726 55.572 56.400 -0.170 0.000 0.773 59 E CB 2.083 31.650 29.700 -0.221 0.000 1.275 59 E HN 0.612 nan 8.360 nan 0.000 0.451 60 S N 0.740 116.352 115.700 -0.146 0.000 2.499 60 S HA 0.229 4.699 4.470 -0.000 0.000 0.279 60 S C 0.269 174.789 174.600 -0.134 0.000 1.219 60 S CA -0.432 57.727 58.200 -0.068 0.000 1.062 60 S CB 0.158 63.349 63.200 -0.014 0.000 0.978 60 S HN 0.458 nan 8.310 nan 0.000 0.489 61 F N 4.009 123.929 119.950 -0.049 0.000 2.502 61 F HA 0.236 4.763 4.527 -0.000 0.000 0.298 61 F C 1.925 177.653 175.800 -0.120 0.000 1.111 61 F CA 0.909 58.873 58.000 -0.059 0.000 1.445 61 F CB -0.641 38.343 39.000 -0.028 0.000 1.081 61 F HN 0.981 nan 8.300 nan 0.000 0.558 62 G N -0.203 108.554 108.800 -0.072 0.000 2.632 62 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.224 62 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.224 62 G C -0.121 174.627 174.900 -0.253 0.000 1.341 62 G CA -0.521 44.333 45.100 -0.410 0.000 0.880 62 G HN 0.220 nan 8.290 nan 0.000 0.566 63 S N -0.047 115.568 115.700 -0.142 0.000 2.614 63 S HA 0.608 5.078 4.470 -0.000 0.000 0.265 63 S C 1.404 176.047 174.600 0.071 0.000 1.303 63 S CA 1.273 59.558 58.200 0.141 0.000 1.000 63 S CB 1.216 64.525 63.200 0.181 0.000 0.935 63 S HN 2.602 nan 8.310 nan 0.000 0.551 64 G N 0.957 109.799 108.800 0.071 0.000 2.380 64 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.197 64 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.197 64 G C 0.353 175.260 174.900 0.010 0.000 1.001 64 G CA -0.063 45.058 45.100 0.036 0.000 0.668 64 G HN 0.721 nan 8.290 nan 0.000 0.483 65 R N 0.384 120.884 120.500 0.001 0.000 2.629 65 R HA 0.528 4.868 4.340 -0.000 0.000 0.408 65 R C 1.209 177.490 176.300 -0.031 0.000 1.057 65 R CA 0.424 56.499 56.100 -0.043 0.000 1.119 65 R CB 0.312 30.538 30.300 -0.123 0.000 1.403 65 R HN 1.474 nan 8.270 nan 0.000 0.576 66 G N 1.350 110.151 108.800 0.002 0.000 2.295 66 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.287 66 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.287 66 G C -0.420 174.482 174.900 0.004 0.000 1.055 66 G CA 0.570 45.672 45.100 0.003 0.000 0.922 66 G HN 0.522 nan 8.290 nan 0.000 0.503 67 Q N -1.029 118.789 119.800 0.031 0.000 2.397 67 Q HA 0.735 5.075 4.340 -0.000 0.000 0.275 67 Q C 0.271 176.332 176.000 0.102 0.000 1.090 67 Q CA -0.134 55.694 55.803 0.043 0.000 0.809 67 Q CB 1.819 30.568 28.738 0.019 0.000 1.362 67 Q HN 1.004 nan 8.270 nan 0.000 0.431 68 A N 1.621 124.487 122.820 0.075 0.000 2.445 68 A HA 0.136 4.456 4.320 -0.000 0.000 0.242 68 A C -0.801 176.900 177.584 0.196 0.000 1.075 68 A CA 0.048 52.125 52.037 0.067 0.000 0.777 68 A CB -0.033 18.985 19.000 0.030 0.000 1.013 68 A HN 0.875 nan 8.150 nan 0.000 0.493 69 H N 1.119 120.216 119.070 0.046 0.000 3.392 69 H HA 0.289 4.845 4.556 -0.000 0.000 0.253 69 H C -0.729 174.629 175.328 0.050 0.000 1.682 69 H CA -0.414 55.668 56.048 0.056 0.000 1.535 69 H CB -0.348 29.437 29.762 0.040 0.000 1.823 69 H HN 0.280 nan 8.280 nan 0.000 0.576 70 V N 4.163 124.183 119.914 0.176 0.000 2.487 70 V HA 0.194 4.314 4.120 -0.000 0.000 0.298 70 V C -2.106 174.048 176.094 0.101 0.000 1.028 70 V CA -2.370 59.998 62.300 0.113 0.000 0.860 70 V CB 1.923 33.801 31.823 0.091 0.000 0.991 70 V HN 0.459 nan 8.190 nan 0.000 0.427 71 P HA 0.231 nan 4.420 nan 0.000 0.264 71 P C -0.660 176.664 177.300 0.040 0.000 1.193 71 P CA 0.206 63.318 63.100 0.021 0.000 0.763 71 P CB 0.411 32.112 31.700 0.002 0.000 0.810 72 K N 2.296 122.717 120.400 0.034 0.000 2.443 72 K HA 0.738 5.058 4.320 -0.000 0.000 0.251 72 K C -1.350 175.268 176.600 0.029 0.000 0.972 72 K CA -0.965 55.370 56.287 0.081 0.000 0.833 72 K CB 1.983 34.618 32.500 0.226 0.000 1.317 72 K HN 0.191 nan 8.250 nan 0.000 0.441 73 L N 1.866 123.119 121.223 0.051 0.000 2.516 73 L HA 0.289 4.629 4.340 -0.000 0.000 0.267 73 L C -1.442 175.461 176.870 0.055 0.000 0.957 73 L CA 0.057 54.914 54.840 0.029 0.000 0.860 73 L CB 1.669 43.730 42.059 0.004 0.000 1.265 73 L HN 0.661 nan 8.230 nan 0.000 0.403 74 D N 4.057 124.498 120.400 0.068 0.000 2.723 74 D HA -0.169 4.471 4.640 -0.000 0.000 0.236 74 D C 1.087 177.433 176.300 0.076 0.000 1.138 74 D CA 1.720 55.760 54.000 0.066 0.000 0.676 74 D CB -1.184 39.640 40.800 0.039 0.000 1.069 74 D HN 1.230 nan 8.370 nan 0.000 0.430 75 G N -0.238 108.634 108.800 0.121 0.000 2.203 75 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.263 75 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.263 75 G C 0.314 175.259 174.900 0.075 0.000 1.012 75 G CA 0.729 45.890 45.100 0.103 0.000 0.749 75 G HN 0.645 nan 8.290 nan 0.000 0.512 76 R N -0.057 120.488 120.500 0.075 0.000 2.513 76 R HA 0.683 5.023 4.340 -0.000 0.000 0.301 76 R C 0.578 176.914 176.300 0.060 0.000 0.968 76 R CA 0.022 56.155 56.100 0.054 0.000 0.872 76 R CB 1.060 31.383 30.300 0.039 0.000 1.177 76 R HN 0.593 nan 8.270 nan 0.000 0.444 77 A N 3.589 126.442 122.820 0.055 0.000 2.425 77 A HA 0.466 4.786 4.320 -0.000 0.000 0.242 77 A C -0.202 177.404 177.584 0.037 0.000 1.077 77 A CA 0.167 52.236 52.037 0.054 0.000 0.781 77 A CB 0.483 19.513 19.000 0.049 0.000 1.020 77 A HN 0.847 nan 8.150 nan 0.000 0.494 78 R N -0.998 119.522 120.500 0.032 0.000 2.762 78 R HA 0.560 4.900 4.340 -0.000 0.000 0.271 78 R C 0.806 177.116 176.300 0.017 0.000 1.038 78 R CA -0.203 55.910 56.100 0.022 0.000 0.906 78 R CB 1.067 31.378 30.300 0.019 0.000 1.259 78 R HN 0.999 nan 8.270 nan 0.000 0.457 79 R N -0.508 120.000 120.500 0.015 0.000 1.207 79 R HA -0.226 4.114 4.340 -0.000 0.000 0.017 79 R C -0.118 176.185 176.300 0.005 0.000 0.961 79 R CA 2.007 58.114 56.100 0.012 0.000 1.977 79 R CB -1.986 28.320 30.300 0.010 0.000 0.138 79 R HN 0.453 nan 8.270 nan 0.000 0.729 80 V N 0.309 120.226 119.914 0.005 0.000 2.843 80 V HA 0.005 4.125 4.120 -0.000 0.000 0.305 80 V C -1.530 174.562 176.094 -0.004 0.000 1.120 80 V CA 0.215 62.515 62.300 -0.000 0.000 1.254 80 V CB 0.479 32.307 31.823 0.009 0.000 0.901 80 V HN 0.416 nan 8.190 nan 0.000 0.503 81 P HA -0.180 nan 4.420 nan 0.000 0.218 81 P C 1.491 178.788 177.300 -0.005 0.000 1.146 81 P CA 1.748 64.837 63.100 -0.019 0.000 0.813 81 P CB -0.046 31.631 31.700 -0.039 0.000 0.778 82 Q N -0.899 118.902 119.800 0.001 0.000 2.403 82 Q HA 0.155 4.495 4.340 -0.000 0.000 0.203 82 Q C 0.241 176.247 176.000 0.011 0.000 0.932 82 Q CA 0.172 55.979 55.803 0.007 0.000 0.945 82 Q CB -0.141 28.603 28.738 0.009 0.000 1.045 82 Q HN 0.035 nan 8.270 nan 0.000 0.511 83 A N 0.960 123.787 122.820 0.012 0.000 2.305 83 A HA 0.536 4.856 4.320 -0.000 0.000 0.322 83 A C -0.190 177.402 177.584 0.014 0.000 1.187 83 A CA -0.655 51.392 52.037 0.016 0.000 0.825 83 A CB 1.293 20.305 19.000 0.020 0.000 1.164 83 A HN 0.116 nan 8.150 nan 0.000 0.498 84 V N 4.124 124.047 119.914 0.015 0.000 2.557 84 V HA 0.107 4.227 4.120 -0.000 0.000 0.301 84 V C 0.561 176.664 176.094 0.015 0.000 1.026 84 V CA 0.573 62.882 62.300 0.014 0.000 1.137 84 V CB 0.128 31.959 31.823 0.014 0.000 0.917 84 V HN 1.037 nan 8.190 nan 0.000 0.484 85 K N 1.144 121.553 120.400 0.014 0.000 3.548 85 K HA -0.130 4.190 4.320 -0.000 0.000 0.296 85 K C 0.583 177.192 176.600 0.015 0.000 1.324 85 K CA 1.122 57.419 56.287 0.015 0.000 0.976 85 K CB -1.938 30.572 32.500 0.016 0.000 1.294 85 K HN 1.022 nan 8.250 nan 0.000 0.464 86 G N 1.260 110.068 108.800 0.012 0.000 2.580 86 G HA2 0.411 4.371 3.960 -0.000 0.000 0.278 86 G HA3 0.411 4.371 3.960 -0.000 0.000 0.278 86 G C 0.282 175.185 174.900 0.004 0.000 1.212 86 G CA -0.261 44.844 45.100 0.009 0.000 0.939 86 G HN 0.321 nan 8.290 nan 0.000 0.513 87 R N -1.367 119.131 120.500 -0.003 0.000 2.774 87 R HA 0.394 4.734 4.340 -0.000 0.000 0.269 87 R C -0.032 176.253 176.300 -0.025 0.000 1.068 87 R CA -0.206 55.886 56.100 -0.014 0.000 1.180 87 R CB 0.400 30.684 30.300 -0.027 0.000 1.077 87 R HN 0.304 nan 8.270 nan 0.000 0.513 88 S N 0.531 116.214 115.700 -0.030 0.000 2.411 88 S HA 0.307 4.777 4.470 -0.000 0.000 0.294 88 S C 1.243 175.797 174.600 -0.077 0.000 1.115 88 S CA -0.046 58.135 58.200 -0.031 0.000 1.071 88 S CB 0.915 64.109 63.200 -0.009 0.000 0.967 88 S HN 0.722 nan 8.310 nan 0.000 0.488 89 A N 4.783 127.536 122.820 -0.111 0.000 1.894 89 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 89 A C 0.849 178.153 177.584 -0.467 0.000 1.237 89 A CA 1.576 53.449 52.037 -0.272 0.000 0.660 89 A CB -0.607 18.247 19.000 -0.244 0.000 0.835 89 A HN 0.921 nan 8.150 nan 0.000 0.461 90 H N -0.804 118.258 119.070 -0.015 0.000 2.716 90 H HA 0.407 4.963 4.556 -0.000 0.000 0.260 90 H C -2.592 172.723 175.328 -0.022 0.000 1.280 90 H CA -1.518 54.517 56.048 -0.022 0.000 1.506 90 H CB 0.737 30.488 29.762 -0.018 0.000 1.514 90 H HN 0.493 nan 8.280 nan 0.000 0.502 91 P HA 0.419 nan 4.420 nan 0.000 0.292 91 P C -2.834 174.454 177.300 -0.020 0.000 1.304 91 P CA -2.068 61.041 63.100 0.016 0.000 0.848 91 P CB 1.111 32.808 31.700 -0.005 0.000 1.260 92 P HA 0.212 nan 4.420 nan 0.000 0.267 92 P C -0.650 176.524 177.300 -0.210 0.000 1.200 92 P CA 0.363 63.346 63.100 -0.195 0.000 0.772 92 P CB 0.273 31.834 31.700 -0.230 0.000 0.855 93 K N 1.256 121.498 120.400 -0.263 0.000 2.471 93 K HA 0.261 4.581 4.320 -0.000 0.000 0.252 93 K C 0.861 177.345 176.600 -0.193 0.000 0.938 93 K CA -0.556 55.623 56.287 -0.180 0.000 0.796 93 K CB 1.469 33.902 32.500 -0.111 0.000 1.161 93 K HN 0.194 nan 8.250 nan 0.000 0.425 94 T N 1.905 116.378 114.554 -0.134 0.000 2.699 94 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 94 T C 1.052 175.710 174.700 -0.071 0.000 1.036 94 T CA 1.870 63.916 62.100 -0.089 0.000 1.147 94 T CB -0.048 68.794 68.868 -0.043 0.000 0.862 94 T HN 0.566 nan 8.240 nan 0.000 0.446 95 E N 1.138 121.299 120.200 -0.065 0.000 2.209 95 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 95 E C 1.033 177.603 176.600 -0.049 0.000 0.993 95 E CA 0.585 56.956 56.400 -0.048 0.000 0.819 95 E CB -0.161 29.512 29.700 -0.044 0.000 0.745 95 E HN 0.459 nan 8.360 nan 0.000 0.477 96 K N 1.822 122.179 120.400 -0.071 0.000 2.489 96 K HA -0.068 4.252 4.320 -0.000 0.000 0.278 96 K C -0.456 176.119 176.600 -0.042 0.000 1.000 96 K CA -0.061 56.188 56.287 -0.063 0.000 1.012 96 K CB 0.434 32.879 32.500 -0.092 0.000 0.903 96 K HN -0.145 nan 8.250 nan 0.000 0.485 97 D N 3.959 124.343 120.400 -0.027 0.000 2.380 97 D HA 0.098 4.738 4.640 -0.000 0.000 0.230 97 D C -0.156 176.141 176.300 -0.006 0.000 1.154 97 D CA -0.139 53.853 54.000 -0.013 0.000 0.859 97 D CB 0.602 41.396 40.800 -0.010 0.000 1.045 97 D HN 0.482 nan 8.370 nan 0.000 0.495 98 R N 1.591 122.094 120.500 0.005 0.000 2.426 98 R HA 0.141 4.481 4.340 -0.000 0.000 0.263 98 R C 0.633 176.945 176.300 0.021 0.000 0.961 98 R CA -0.335 55.777 56.100 0.020 0.000 1.086 98 R CB 0.274 30.601 30.300 0.045 0.000 1.186 98 R HN 0.329 nan 8.270 nan 0.000 0.537 99 S N -0.099 115.608 115.700 0.013 0.000 2.651 99 S HA 0.572 5.042 4.470 -0.000 0.000 0.291 99 S C -0.194 174.411 174.600 0.008 0.000 1.141 99 S CA -0.801 57.406 58.200 0.012 0.000 1.027 99 S CB 1.393 64.599 63.200 0.010 0.000 1.043 99 S HN 0.087 nan 8.310 nan 0.000 0.530 100 L N 1.752 122.980 121.223 0.008 0.000 2.381 100 L HA 0.533 4.873 4.340 -0.000 0.000 0.274 100 L C -0.754 176.118 176.870 0.004 0.000 0.988 100 L CA -0.842 54.001 54.840 0.006 0.000 0.824 100 L CB 1.927 43.990 42.059 0.006 0.000 1.263 100 L HN 0.645 nan 8.230 nan 0.000 0.410 101 D N 2.091 122.493 120.400 0.003 0.000 2.383 101 D HA 0.706 5.346 4.640 -0.000 0.000 0.248 101 D C -0.976 175.325 176.300 0.001 0.000 1.170 101 D CA 0.060 54.061 54.000 0.002 0.000 0.977 101 D CB 1.483 42.284 40.800 0.001 0.000 1.120 101 D HN 0.121 nan 8.370 nan 0.000 0.481 102 L N 1.479 122.703 121.223 0.001 0.000 2.751 102 L HA 0.254 4.594 4.340 -0.000 0.000 0.261 102 L C -1.635 175.235 176.870 0.000 0.000 0.927 102 L CA -0.602 54.238 54.840 0.000 0.000 0.968 102 L CB 1.306 43.365 42.059 0.000 0.000 1.432 102 L HN 0.186 nan 8.230 nan 0.000 0.439 103 N N 3.164 121.864 118.700 -0.000 0.000 2.412 103 N HA 0.044 4.784 4.740 -0.000 0.000 0.254 103 N C 0.651 176.161 175.510 -0.001 0.000 1.232 103 N CA 0.084 53.134 53.050 -0.000 0.000 0.880 103 N CB 0.705 39.192 38.487 -0.001 0.000 1.076 103 N HN 0.579 nan 8.380 nan 0.000 0.458 104 D N 2.187 122.587 120.400 -0.000 0.000 2.123 104 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 104 D C 1.228 177.527 176.300 -0.001 0.000 0.992 104 D CA 1.395 55.395 54.000 -0.000 0.000 0.833 104 D CB 0.227 41.027 40.800 0.001 0.000 0.954 104 D HN 0.517 nan 8.370 nan 0.000 0.455 105 K N 0.568 120.967 120.400 -0.001 0.000 2.057 105 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 105 K C 2.139 178.736 176.600 -0.004 0.000 1.049 105 K CA 0.882 57.167 56.287 -0.002 0.000 0.931 105 K CB -0.038 32.461 32.500 -0.002 0.000 0.714 105 K HN 0.151 nan 8.250 nan 0.000 0.440 106 E N 0.390 120.588 120.200 -0.003 0.000 2.106 106 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 106 E C 2.147 178.744 176.600 -0.006 0.000 0.984 106 E CA 0.749 57.146 56.400 -0.004 0.000 0.806 106 E CB 0.169 29.867 29.700 -0.003 0.000 0.750 106 E HN 0.143 nan 8.360 nan 0.000 0.458 107 R N 0.372 120.870 120.500 -0.005 0.000 2.073 107 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 107 R C 2.178 178.473 176.300 -0.008 0.000 1.120 107 R CA 1.400 57.497 56.100 -0.005 0.000 0.967 107 R CB 0.066 30.364 30.300 -0.003 0.000 0.862 107 R HN 0.212 nan 8.270 nan 0.000 0.436 108 Q N 0.289 120.085 119.800 -0.007 0.000 2.079 108 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 108 Q C 2.093 178.084 176.000 -0.015 0.000 0.974 108 Q CA 1.194 56.992 55.803 -0.009 0.000 0.840 108 Q CB -0.158 28.577 28.738 -0.005 0.000 0.898 108 Q HN 0.224 nan 8.270 nan 0.000 0.430 109 L N 0.682 121.897 121.223 -0.013 0.000 2.131 109 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 109 L C 2.030 178.886 176.870 -0.022 0.000 1.092 109 L CA 1.925 56.755 54.840 -0.017 0.000 0.759 109 L CB -0.674 41.378 42.059 -0.012 0.000 0.903 109 L HN 0.102 nan 8.230 nan 0.000 0.435 110 A N -1.361 121.448 122.820 -0.019 0.000 1.968 110 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 110 A C 2.223 179.789 177.584 -0.029 0.000 1.169 110 A CA 1.476 53.501 52.037 -0.021 0.000 0.638 110 A CB -0.826 18.165 19.000 -0.014 0.000 0.812 110 A HN 0.280 nan 8.150 nan 0.000 0.446 111 V N 0.070 119.967 119.914 -0.029 0.000 2.358 111 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 111 V C 2.634 178.691 176.094 -0.063 0.000 1.047 111 V CA 2.238 64.516 62.300 -0.036 0.000 1.035 111 V CB -0.778 31.031 31.823 -0.025 0.000 0.658 111 V HN 0.534 nan 8.190 nan 0.000 0.452 112 R N -0.221 120.241 120.500 -0.063 0.000 2.081 112 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 112 R C 2.655 178.887 176.300 -0.115 0.000 1.131 112 R CA 1.615 57.659 56.100 -0.093 0.000 0.960 112 R CB -0.603 29.660 30.300 -0.062 0.000 0.856 112 R HN 0.428 nan 8.270 nan 0.000 0.436 113 S N 0.204 115.859 115.700 -0.075 0.000 2.383 113 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 113 S C 1.985 176.539 174.600 -0.078 0.000 1.026 113 S CA 1.086 59.246 58.200 -0.066 0.000 0.981 113 S CB -0.099 63.078 63.200 -0.038 0.000 0.818 113 S HN 0.450 nan 8.310 nan 0.000 0.472 114 A N 1.150 123.926 122.820 -0.073 0.000 1.969 114 A HA 0.065 4.385 4.320 -0.000 0.000 0.218 114 A C 2.029 179.550 177.584 -0.104 0.000 1.169 114 A CA 1.070 53.068 52.037 -0.064 0.000 0.635 114 A CB -0.652 18.321 19.000 -0.045 0.000 0.810 114 A HN 0.498 nan 8.150 nan 0.000 0.445 115 L N -0.140 120.974 121.223 -0.182 0.000 1.994 115 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 115 L C 2.908 179.488 176.870 -0.483 0.000 1.071 115 L CA 2.101 56.720 54.840 -0.368 0.000 0.745 115 L CB -1.355 40.394 42.059 -0.518 0.000 0.892 115 L HN 0.396 nan 8.230 nan 0.000 0.431 116 A N -0.687 121.916 122.820 -0.362 0.000 1.892 116 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 116 A C 2.408 179.962 177.584 -0.051 0.000 1.188 116 A CA 2.225 54.154 52.037 -0.181 0.000 0.631 116 A CB -1.156 17.789 19.000 -0.092 0.000 0.822 116 A HN 0.508 nan 8.150 nan 0.000 0.447 117 A N -1.322 121.469 122.820 -0.049 0.000 2.084 117 A HA -0.111 4.209 4.320 -0.000 0.000 0.221 117 A C 2.178 179.772 177.584 0.018 0.000 1.161 117 A CA 2.248 54.283 52.037 -0.005 0.000 0.653 117 A CB -1.188 17.807 19.000 -0.007 0.000 0.802 117 A HN 0.462 nan 8.150 nan 0.000 0.457 118 T N -0.170 114.396 114.554 0.020 0.000 2.867 118 T HA 0.069 4.419 4.350 -0.000 0.000 0.268 118 T C 1.841 176.608 174.700 0.113 0.000 1.057 118 T CA 1.238 63.383 62.100 0.075 0.000 1.136 118 T CB -0.217 68.763 68.868 0.186 0.000 0.874 118 T HN 0.581 nan 8.240 nan 0.000 0.466 119 A N 0.946 123.870 122.820 0.173 0.000 2.278 119 A HA 0.113 4.433 4.320 -0.000 0.000 0.212 119 A C 0.800 178.432 177.584 0.080 0.000 1.213 119 A CA 0.013 52.140 52.037 0.150 0.000 0.840 119 A CB -0.008 19.140 19.000 0.246 0.000 0.866 119 A HN 0.277 nan 8.150 nan 0.000 0.489 120 D N 0.279 120.719 120.400 0.067 0.000 2.473 120 D HA 0.514 5.154 4.640 -0.000 0.000 0.226 120 D C 1.195 177.542 176.300 0.078 0.000 1.089 120 D CA 0.354 54.391 54.000 0.062 0.000 0.883 120 D CB 1.145 41.978 40.800 0.054 0.000 1.029 120 D HN 0.089 nan 8.370 nan 0.000 0.517 121 A N 4.089 126.968 122.820 0.098 0.000 1.997 121 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 121 A C 1.686 179.393 177.584 0.204 0.000 1.172 121 A CA 1.503 53.647 52.037 0.178 0.000 0.645 121 A CB -0.071 19.038 19.000 0.181 0.000 0.813 121 A HN 0.566 nan 8.150 nan 0.000 0.454 122 D N -0.301 120.174 120.400 0.124 0.000 2.123 122 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 122 D C 2.046 178.412 176.300 0.110 0.000 0.976 122 D CA 0.890 54.952 54.000 0.104 0.000 0.831 122 D CB -0.288 40.550 40.800 0.064 0.000 0.974 122 D HN 0.461 nan 8.370 nan 0.000 0.469 123 L N 0.799 122.077 121.223 0.092 0.000 1.989 123 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 123 L C 2.626 179.567 176.870 0.118 0.000 1.071 123 L CA 0.847 55.737 54.840 0.083 0.000 0.749 123 L CB -0.497 41.599 42.059 0.060 0.000 0.890 123 L HN -0.071 nan 8.230 nan 0.000 0.431 124 V N 0.050 120.040 119.914 0.127 0.000 2.453 124 V HA -0.339 3.781 4.120 -0.000 0.000 0.252 124 V C 2.610 178.899 176.094 0.324 0.000 1.068 124 V CA 1.867 64.255 62.300 0.148 0.000 1.070 124 V CB -0.991 30.802 31.823 -0.050 0.000 0.664 124 V HN 0.525 nan 8.190 nan 0.000 0.461 125 A N -0.536 122.496 122.820 0.353 0.000 1.930 125 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 125 A C 2.027 179.714 177.584 0.172 0.000 1.176 125 A CA 1.405 53.639 52.037 0.328 0.000 0.632 125 A CB -0.380 18.724 19.000 0.173 0.000 0.819 125 A HN 0.527 nan 8.150 nan 0.000 0.445 126 D N -0.351 120.123 120.400 0.124 0.000 2.097 126 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 126 D C 1.978 178.313 176.300 0.058 0.000 0.984 126 D CA 1.024 55.066 54.000 0.071 0.000 0.826 126 D CB -0.375 40.458 40.800 0.055 0.000 0.973 126 D HN 0.414 nan 8.370 nan 0.000 0.460 127 R N 0.070 120.618 120.500 0.080 0.000 2.261 127 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 127 R C 1.232 177.502 176.300 -0.050 0.000 1.141 127 R CA 1.445 57.568 56.100 0.038 0.000 1.001 127 R CB -0.007 30.357 30.300 0.106 0.000 0.866 127 R HN 0.351 nan 8.270 nan 0.000 0.468 128 G N -1.464 107.332 108.800 -0.008 0.000 2.284 128 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.201 128 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.201 128 G C -0.399 174.478 174.900 -0.038 0.000 0.998 128 G CA 0.053 45.118 45.100 -0.059 0.000 0.651 128 G HN 0.520 nan 8.290 nan 0.000 0.489 129 H N 1.644 120.779 119.070 0.108 0.000 2.972 129 H HA 0.424 4.980 4.556 -0.000 0.000 0.343 129 H C 0.046 175.547 175.328 0.288 0.000 1.054 129 H CA 0.667 56.804 56.048 0.148 0.000 1.412 129 H CB 0.630 30.433 29.762 0.069 0.000 1.385 129 H HN 0.084 nan 8.280 nan 0.000 0.600 130 E N 3.716 124.130 120.200 0.357 0.000 2.134 130 E HA 0.281 4.631 4.350 -0.000 0.000 0.278 130 E C -0.820 176.011 176.600 0.384 0.000 0.959 130 E CA -0.402 56.153 56.400 0.257 0.000 0.783 130 E CB 0.779 30.547 29.700 0.113 0.000 1.095 130 E HN 0.527 nan 8.360 nan 0.000 0.399 131 F N -0.694 119.270 119.950 0.024 0.000 2.744 131 F HA 0.420 4.947 4.527 -0.000 0.000 0.311 131 F C -1.049 174.755 175.800 0.006 0.000 1.144 131 F CA -1.019 56.986 58.000 0.008 0.000 0.938 131 F CB 1.483 40.475 39.000 -0.013 0.000 1.292 131 F HN -0.040 nan 8.300 nan 0.000 0.444 132 D N 2.715 123.108 120.400 -0.012 0.000 2.517 132 D HA 0.275 4.915 4.640 -0.000 0.000 0.301 132 D C -0.880 175.435 176.300 0.024 0.000 1.202 132 D CA -0.063 53.880 54.000 -0.094 0.000 0.910 132 D CB 1.369 42.147 40.800 -0.038 0.000 1.021 132 D HN 0.665 nan 8.370 nan 0.000 0.499 133 R N 0.598 121.150 120.500 0.087 0.000 2.764 133 R HA 0.242 4.582 4.340 -0.000 0.000 0.270 133 R C -0.687 175.715 176.300 0.171 0.000 1.014 133 R CA -0.454 55.745 56.100 0.165 0.000 0.904 133 R CB 1.958 32.400 30.300 0.236 0.000 1.236 133 R HN -0.131 nan 8.270 nan 0.000 0.466 134 D N 0.406 120.881 120.400 0.126 0.000 2.597 134 D HA 0.047 4.687 4.640 -0.000 0.000 0.261 134 D C -0.417 175.948 176.300 0.109 0.000 1.023 134 D CA 0.538 54.603 54.000 0.108 0.000 0.927 134 D CB 0.601 41.441 40.800 0.065 0.000 1.168 134 D HN 0.450 nan 8.370 nan 0.000 0.491 135 E N 0.769 121.022 120.200 0.088 0.000 2.349 135 E HA 0.459 4.809 4.350 -0.000 0.000 0.265 135 E C -0.621 175.998 176.600 0.032 0.000 1.064 135 E CA -0.217 56.217 56.400 0.057 0.000 0.886 135 E CB 2.410 32.150 29.700 0.067 0.000 1.036 135 E HN -0.239 nan 8.360 nan 0.000 0.413 136 V N 2.890 122.803 119.914 -0.001 0.000 3.036 136 V HA 0.196 4.316 4.120 -0.000 0.000 0.280 136 V C -2.412 173.668 176.094 -0.024 0.000 1.497 136 V CA -1.460 60.816 62.300 -0.041 0.000 0.982 136 V CB 2.302 34.081 31.823 -0.073 0.000 1.171 136 V HN 0.623 nan 8.190 nan 0.000 0.444 137 P HA 0.151 nan 4.420 nan 0.000 0.273 137 P C -0.664 176.613 177.300 -0.038 0.000 1.258 137 P CA 0.102 63.215 63.100 0.022 0.000 0.802 137 P CB 0.669 32.506 31.700 0.228 0.000 1.040 138 V N 0.737 120.622 119.914 -0.049 0.000 2.350 138 V HA 0.170 4.290 4.120 -0.000 0.000 0.276 138 V C 0.524 176.598 176.094 -0.033 0.000 1.028 138 V CA -0.492 61.740 62.300 -0.113 0.000 0.860 138 V CB 1.267 32.955 31.823 -0.225 0.000 0.990 138 V HN 0.212 nan 8.190 nan 0.000 0.453 139 V N 6.004 125.923 119.914 0.010 0.000 2.472 139 V HA 0.637 4.757 4.120 -0.000 0.000 0.290 139 V C -0.076 176.071 176.094 0.088 0.000 1.037 139 V CA -0.409 61.923 62.300 0.054 0.000 0.908 139 V CB 1.921 33.759 31.823 0.025 0.000 0.985 139 V HN 0.612 nan 8.190 nan 0.000 0.454 140 V N 2.480 122.426 119.914 0.053 0.000 3.007 140 V HA 0.490 4.610 4.120 -0.000 0.000 0.311 140 V C 0.130 176.280 176.094 0.093 0.000 1.120 140 V CA -0.762 61.578 62.300 0.068 0.000 0.980 140 V CB 2.632 34.423 31.823 -0.052 0.000 1.033 140 V HN 1.010 nan 8.190 nan 0.000 0.429 141 S N 0.731 116.500 115.700 0.114 0.000 2.563 141 S HA 0.023 4.493 4.470 -0.000 0.000 0.284 141 S C 0.557 175.243 174.600 0.143 0.000 1.331 141 S CA -0.156 58.108 58.200 0.107 0.000 1.047 141 S CB 0.365 63.623 63.200 0.097 0.000 0.859 141 S HN 0.728 nan 8.310 nan 0.000 0.514 142 D N 1.058 121.530 120.400 0.120 0.000 2.403 142 D HA -0.052 4.588 4.640 -0.000 0.000 0.227 142 D C 0.630 177.014 176.300 0.141 0.000 0.995 142 D CA 0.708 54.789 54.000 0.136 0.000 0.928 142 D CB -0.350 40.507 40.800 0.095 0.000 0.887 142 D HN 0.599 nan 8.370 nan 0.000 0.529 143 D N -0.513 119.968 120.400 0.135 0.000 2.378 143 D HA -0.108 4.532 4.640 -0.000 0.000 0.222 143 D C 1.525 177.909 176.300 0.140 0.000 0.980 143 D CA 0.050 54.116 54.000 0.109 0.000 0.907 143 D CB -0.257 40.598 40.800 0.092 0.000 0.899 143 D HN 0.237 nan 8.370 nan 0.000 0.527 144 F N 1.838 121.814 119.950 0.043 0.000 2.146 144 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 144 F C 1.818 177.631 175.800 0.022 0.000 1.096 144 F CA 1.134 59.160 58.000 0.042 0.000 1.275 144 F CB 0.021 39.063 39.000 0.071 0.000 1.008 144 F HN -0.133 nan 8.300 nan 0.000 0.480 145 E N -0.097 120.110 120.200 0.011 0.000 2.510 145 E HA -0.175 4.175 4.350 -0.000 0.000 0.202 145 E C 0.795 177.317 176.600 -0.130 0.000 1.072 145 E CA 0.768 57.111 56.400 -0.094 0.000 0.883 145 E CB -0.227 29.490 29.700 0.028 0.000 0.818 145 E HN 0.587 nan 8.360 nan 0.000 0.548 146 D N -0.314 120.012 120.400 -0.123 0.000 2.417 146 D HA 0.080 4.720 4.640 -0.000 0.000 0.207 146 D C 0.751 176.973 176.300 -0.129 0.000 1.075 146 D CA -0.021 53.922 54.000 -0.096 0.000 0.851 146 D CB 0.724 41.500 40.800 -0.040 0.000 0.976 146 D HN 0.113 nan 8.370 nan 0.000 0.505 147 L N 0.809 121.910 121.223 -0.204 0.000 2.492 147 L HA -0.015 4.325 4.340 -0.000 0.000 0.280 147 L C 1.467 178.224 176.870 -0.189 0.000 1.240 147 L CA -0.036 54.687 54.840 -0.195 0.000 0.831 147 L CB 1.101 42.993 42.059 -0.278 0.000 1.100 147 L HN -0.195 nan 8.230 nan 0.000 0.505 148 V N -1.004 118.829 119.914 -0.136 0.000 3.350 148 V HA 0.111 4.231 4.120 -0.000 0.000 0.246 148 V C 0.333 176.365 176.094 -0.103 0.000 1.363 148 V CA 0.200 62.431 62.300 -0.115 0.000 1.162 148 V CB 0.510 32.286 31.823 -0.079 0.000 0.947 148 V HN 0.566 nan 8.190 nan 0.000 0.454 149 K N 0.921 121.269 120.400 -0.087 0.000 2.174 149 K HA 0.409 4.729 4.320 -0.000 0.000 0.275 149 K C 0.992 177.546 176.600 -0.078 0.000 1.015 149 K CA -0.060 56.186 56.287 -0.069 0.000 0.933 149 K CB 1.501 33.973 32.500 -0.046 0.000 1.025 149 K HN 0.055 nan 8.250 nan 0.000 0.463 150 T N 1.861 116.375 114.554 -0.067 0.000 2.737 150 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 150 T C 1.649 176.332 174.700 -0.029 0.000 1.038 150 T CA 1.097 63.160 62.100 -0.063 0.000 1.144 150 T CB 0.077 68.917 68.868 -0.047 0.000 0.866 150 T HN 0.430 nan 8.240 nan 0.000 0.434 151 Q N 0.967 120.755 119.800 -0.020 0.000 2.197 151 Q HA -0.214 4.126 4.340 -0.000 0.000 0.211 151 Q C 2.210 178.206 176.000 -0.007 0.000 0.993 151 Q CA 1.588 57.385 55.803 -0.010 0.000 0.883 151 Q CB -0.299 28.431 28.738 -0.014 0.000 0.916 151 Q HN 0.671 nan 8.270 nan 0.000 0.418 152 E N -0.316 119.877 120.200 -0.012 0.000 2.072 152 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 152 E C 2.080 178.702 176.600 0.036 0.000 0.985 152 E CA 1.096 57.498 56.400 0.003 0.000 0.801 152 E CB 0.099 29.793 29.700 -0.010 0.000 0.750 152 E HN 0.126 nan 8.360 nan 0.000 0.452 153 V N 1.032 120.967 119.914 0.035 0.000 2.720 153 V HA -0.201 3.919 4.120 -0.000 0.000 0.256 153 V C 2.236 178.411 176.094 0.135 0.000 1.082 153 V CA 0.999 63.370 62.300 0.118 0.000 1.101 153 V CB -0.386 31.471 31.823 0.057 0.000 0.693 153 V HN 0.116 nan 8.190 nan 0.000 0.479 154 V N -0.169 119.792 119.914 0.079 0.000 2.270 154 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 154 V C 2.556 178.645 176.094 -0.009 0.000 1.043 154 V CA 2.282 64.620 62.300 0.063 0.000 1.014 154 V CB -0.720 31.098 31.823 -0.007 0.000 0.645 154 V HN 0.556 nan 8.190 nan 0.000 0.447 155 S N 0.390 116.081 115.700 -0.016 0.000 2.365 155 S HA -0.258 4.212 4.470 -0.000 0.000 0.221 155 S C 1.966 176.581 174.600 0.024 0.000 1.037 155 S CA 2.095 60.283 58.200 -0.019 0.000 1.060 155 S CB -0.679 62.520 63.200 -0.001 0.000 0.974 155 S HN 0.454 nan 8.310 nan 0.000 0.427 156 L N 1.875 123.139 121.223 0.068 0.000 2.064 156 L HA -0.157 4.183 4.340 -0.000 0.000 0.216 156 L C 1.945 178.862 176.870 0.079 0.000 1.077 156 L CA 1.748 56.643 54.840 0.092 0.000 0.766 156 L CB -0.829 41.322 42.059 0.153 0.000 0.890 156 L HN 0.341 nan 8.230 nan 0.000 0.435 157 L N -0.961 120.331 121.223 0.115 0.000 2.093 157 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 157 L C 2.511 179.447 176.870 0.110 0.000 1.085 157 L CA 1.349 56.269 54.840 0.133 0.000 0.755 157 L CB -0.563 41.650 42.059 0.256 0.000 0.904 157 L HN 0.362 nan 8.230 nan 0.000 0.435 158 E N 0.236 120.471 120.200 0.058 0.000 2.150 158 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 158 E C 2.261 178.881 176.600 0.032 0.000 0.985 158 E CA 1.015 57.430 56.400 0.025 0.000 0.814 158 E CB -0.103 29.541 29.700 -0.094 0.000 0.752 158 E HN 0.492 nan 8.360 nan 0.000 0.466 159 A N 0.956 123.794 122.820 0.029 0.000 1.968 159 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 159 A C 1.967 179.563 177.584 0.021 0.000 1.169 159 A CA 0.741 52.797 52.037 0.033 0.000 0.638 159 A CB -0.236 18.791 19.000 0.045 0.000 0.812 159 A HN 0.131 nan 8.150 nan 0.000 0.446 160 L N -0.309 120.909 121.223 -0.009 0.000 2.612 160 L HA 0.063 4.403 4.340 -0.000 0.000 0.230 160 L C -0.279 176.575 176.870 -0.027 0.000 1.140 160 L CA 0.003 54.791 54.840 -0.086 0.000 0.896 160 L CB -0.283 41.670 42.059 -0.176 0.000 1.065 160 L HN 0.311 nan 8.230 nan 0.000 0.447 161 D N -0.736 119.683 120.400 0.032 0.000 2.837 161 D HA -0.165 4.475 4.640 -0.000 0.000 0.230 161 D C 0.906 177.270 176.300 0.107 0.000 1.152 161 D CA 0.736 54.776 54.000 0.067 0.000 0.736 161 D CB -1.244 39.588 40.800 0.054 0.000 1.084 161 D HN 0.198 nan 8.370 nan 0.000 0.429 162 V N -0.836 119.139 119.914 0.102 0.000 3.556 162 V HA -0.022 4.098 4.120 -0.000 0.000 0.287 162 V C 1.837 178.007 176.094 0.126 0.000 1.422 162 V CA 0.377 62.740 62.300 0.106 0.000 1.038 162 V CB 0.317 32.138 31.823 -0.004 0.000 0.850 162 V HN 0.260 nan 8.190 nan 0.000 0.437 163 H N 2.072 121.179 119.070 0.063 0.000 2.457 163 H HA -0.121 4.435 4.556 -0.000 0.000 0.297 163 H C 2.159 177.533 175.328 0.076 0.000 1.092 163 H CA 1.663 57.754 56.048 0.071 0.000 1.309 163 H CB 0.071 29.869 29.762 0.061 0.000 1.382 163 H HN 0.381 nan 8.280 nan 0.000 0.535 164 A N 0.154 123.018 122.820 0.073 0.000 1.986 164 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 164 A C 2.178 179.757 177.584 -0.009 0.000 1.171 164 A CA 2.088 54.142 52.037 0.029 0.000 0.640 164 A CB -0.688 18.357 19.000 0.075 0.000 0.811 164 A HN 0.625 nan 8.150 nan 0.000 0.451 165 D N -0.352 120.063 120.400 0.025 0.000 2.144 165 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 165 D C 1.649 177.936 176.300 -0.021 0.000 0.978 165 D CA 1.109 55.141 54.000 0.053 0.000 0.833 165 D CB -0.192 40.672 40.800 0.105 0.000 0.961 165 D HN 0.507 nan 8.370 nan 0.000 0.470 166 I N 0.251 120.743 120.570 -0.130 0.000 2.676 166 I HA -0.147 4.023 4.170 -0.000 0.000 0.259 166 I C 1.348 177.363 176.117 -0.170 0.000 1.194 166 I CA 0.631 61.835 61.300 -0.160 0.000 1.473 166 I CB -0.112 37.735 38.000 -0.255 0.000 1.096 166 I HN -0.022 nan 8.210 nan 0.000 0.443 167 D N 0.642 120.922 120.400 -0.200 0.000 2.183 167 D HA -0.142 4.498 4.640 -0.000 0.000 0.203 167 D C 2.175 178.452 176.300 -0.038 0.000 0.969 167 D CA 0.794 54.738 54.000 -0.094 0.000 0.842 167 D CB -0.108 40.663 40.800 -0.048 0.000 0.957 167 D HN 0.230 nan 8.370 nan 0.000 0.484 168 R N 0.707 121.190 120.500 -0.030 0.000 2.062 168 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 168 R C 1.803 178.097 176.300 -0.010 0.000 1.136 168 R CA 1.445 57.539 56.100 -0.010 0.000 0.948 168 R CB -0.137 30.164 30.300 0.001 0.000 0.845 168 R HN 0.041 nan 8.270 nan 0.000 0.430 169 A N 0.250 123.063 122.820 -0.011 0.000 2.235 169 A HA -0.060 4.259 4.320 -0.000 0.000 0.208 169 A C 0.649 178.231 177.584 -0.004 0.000 1.172 169 A CA 0.715 52.751 52.037 -0.003 0.000 0.786 169 A CB -0.106 18.900 19.000 0.010 0.000 0.804 169 A HN 0.338 nan 8.150 nan 0.000 0.479 170 D N 0.956 121.351 120.400 -0.009 0.000 3.060 170 D HA 0.191 4.831 4.640 -0.000 0.000 0.245 170 D C -0.533 175.767 176.300 0.001 0.000 1.274 170 D CA 0.183 54.180 54.000 -0.005 0.000 0.864 170 D CB -0.404 40.394 40.800 -0.004 0.000 1.073 170 D HN 0.510 nan 8.370 nan 0.000 0.473 171 E N -0.032 120.171 120.200 0.004 0.000 2.378 171 E HA 0.147 4.497 4.350 -0.000 0.000 0.282 171 E C -0.558 176.058 176.600 0.027 0.000 0.910 171 E CA -0.593 55.815 56.400 0.014 0.000 0.816 171 E CB 1.219 30.929 29.700 0.015 0.000 1.359 171 E HN 0.153 nan 8.360 nan 0.000 0.397 172 T N 0.219 114.795 114.554 0.037 0.000 2.910 172 T HA 0.289 4.639 4.350 -0.000 0.000 0.293 172 T C 0.071 174.849 174.700 0.131 0.000 1.015 172 T CA -0.722 61.428 62.100 0.083 0.000 1.094 172 T CB 1.609 70.521 68.868 0.074 0.000 0.968 172 T HN 0.272 nan 8.240 nan 0.000 0.521 173 K N 2.718 123.201 120.400 0.139 0.000 2.235 173 K HA 0.421 4.741 4.320 -0.000 0.000 0.266 173 K C -0.804 175.849 176.600 0.089 0.000 0.980 173 K CA -0.852 55.491 56.287 0.092 0.000 0.849 173 K CB 0.869 33.398 32.500 0.048 0.000 1.098 173 K HN 0.699 nan 8.250 nan 0.000 0.445 174 I N 5.606 126.187 120.570 0.017 0.000 2.281 174 I HA 0.102 4.272 4.170 -0.000 0.000 0.293 174 I C 0.165 176.219 176.117 -0.105 0.000 1.085 174 I CA -0.529 60.688 61.300 -0.139 0.000 1.257 174 I CB 0.766 38.664 38.000 -0.170 0.000 1.430 174 I HN 0.529 nan 8.210 nan 0.000 0.489 175 K N 4.268 124.604 120.400 -0.106 0.000 2.494 175 K HA 0.224 4.544 4.320 -0.000 0.000 0.273 175 K C 0.282 176.840 176.600 -0.070 0.000 0.970 175 K CA -0.189 56.056 56.287 -0.070 0.000 0.963 175 K CB 0.462 32.926 32.500 -0.061 0.000 0.913 175 K HN 0.673 nan 8.250 nan 0.000 0.502 176 A N 1.527 124.319 122.820 -0.046 0.000 2.309 176 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 176 A C 0.364 177.924 177.584 -0.039 0.000 1.165 176 A CA 0.346 52.359 52.037 -0.040 0.000 0.821 176 A CB 0.420 19.403 19.000 -0.028 0.000 1.102 176 A HN 0.809 nan 8.150 nan 0.000 0.500 177 G N 0.764 109.541 108.800 -0.039 0.000 2.555 177 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.686 177 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.686 177 G C 0.056 174.931 174.900 -0.042 0.000 1.275 177 G CA -0.095 44.983 45.100 -0.036 0.000 0.871 177 G HN 0.764 nan 8.290 nan 0.000 0.603 178 Q N -0.006 119.773 119.800 -0.036 0.000 2.515 178 Q HA 0.056 4.396 4.340 -0.000 0.000 0.212 178 Q C 2.544 178.519 176.000 -0.041 0.000 0.970 178 Q CA 0.964 56.745 55.803 -0.037 0.000 0.941 178 Q CB -0.126 28.593 28.738 -0.030 0.000 0.998 178 Q HN 0.977 nan 8.270 nan 0.000 0.518 179 G N 0.878 109.652 108.800 -0.043 0.000 2.475 179 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.220 179 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.220 179 G C 1.405 176.278 174.900 -0.046 0.000 1.125 179 G CA 1.154 46.228 45.100 -0.043 0.000 0.755 179 G HN 0.445 nan 8.290 nan 0.000 0.565 180 S N 1.506 117.170 115.700 -0.059 0.000 2.369 180 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 180 S C 2.603 177.174 174.600 -0.048 0.000 1.043 180 S CA 2.005 60.161 58.200 -0.073 0.000 1.074 180 S CB -0.685 62.459 63.200 -0.093 0.000 0.962 180 S HN 0.811 nan 8.310 nan 0.000 0.433 181 A N 0.933 123.729 122.820 -0.040 0.000 2.272 181 A HA 0.055 4.375 4.320 -0.000 0.000 0.213 181 A C 2.015 179.585 177.584 -0.024 0.000 1.183 181 A CA 0.959 52.979 52.037 -0.029 0.000 0.719 181 A CB -0.439 18.545 19.000 -0.026 0.000 0.771 181 A HN 0.713 nan 8.150 nan 0.000 0.484 182 R N -1.922 118.562 120.500 -0.026 0.000 2.543 182 R HA 0.304 4.644 4.340 -0.000 0.000 0.323 182 R C 0.979 177.271 176.300 -0.013 0.000 1.002 182 R CA 0.447 56.533 56.100 -0.023 0.000 1.106 182 R CB 0.364 30.644 30.300 -0.034 0.000 1.280 182 R HN 0.597 nan 8.270 nan 0.000 0.549 183 G N 2.069 110.864 108.800 -0.008 0.000 2.141 183 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.231 183 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.231 183 G C 0.374 175.286 174.900 0.020 0.000 0.984 183 G CA -0.338 44.769 45.100 0.011 0.000 0.660 183 G HN 0.307 nan 8.290 nan 0.000 0.525 184 R N 0.064 120.563 120.500 -0.001 0.000 2.935 184 R HA 0.338 4.678 4.340 -0.000 0.000 0.354 184 R C 1.667 177.951 176.300 -0.026 0.000 1.206 184 R CA 0.054 56.157 56.100 0.004 0.000 1.082 184 R CB 0.390 30.685 30.300 -0.009 0.000 1.431 184 R HN 0.329 nan 8.270 nan 0.000 0.582 185 K N 0.512 120.879 120.400 -0.056 0.000 2.032 185 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 185 K C -0.139 176.256 176.600 -0.342 0.000 1.048 185 K CA 1.508 57.648 56.287 -0.246 0.000 0.927 185 K CB 0.145 32.413 32.500 -0.388 0.000 0.712 185 K HN 0.100 nan 8.250 nan 0.000 0.441 186 Y N -0.573 119.724 120.300 -0.006 0.000 2.596 186 Y HA 0.392 4.942 4.550 -0.000 0.000 0.326 186 Y C -0.162 175.735 175.900 -0.005 0.000 1.167 186 Y CA -1.010 57.087 58.100 -0.005 0.000 1.246 186 Y CB 1.280 39.738 38.460 -0.003 0.000 1.347 186 Y HN 0.031 nan 8.280 nan 0.000 0.515 187 R N 0.335 120.950 120.500 0.192 0.000 2.687 187 R HA 0.648 4.988 4.340 -0.000 0.000 0.265 187 R C -1.982 174.366 176.300 0.080 0.000 1.048 187 R CA -1.038 55.120 56.100 0.097 0.000 0.884 187 R CB 1.561 31.892 30.300 0.053 0.000 1.258 187 R HN 0.841 nan 8.270 nan 0.000 0.469 188 R N 1.332 121.860 120.500 0.048 0.000 2.739 188 R HA 0.644 4.984 4.340 -0.000 0.000 0.271 188 R C -2.737 173.572 176.300 0.015 0.000 1.010 188 R CA -2.055 54.063 56.100 0.031 0.000 0.897 188 R CB 1.614 31.929 30.300 0.025 0.000 1.236 188 R HN 0.519 nan 8.270 nan 0.000 0.466 189 P HA 0.099 nan 4.420 nan 0.000 0.266 189 P C -0.848 176.449 177.300 -0.004 0.000 1.195 189 P CA -0.079 63.012 63.100 -0.014 0.000 0.768 189 P CB 0.815 32.500 31.700 -0.025 0.000 0.838 190 A N 2.436 125.250 122.820 -0.010 0.000 2.354 190 A HA 0.499 4.819 4.320 -0.000 0.000 0.269 190 A C 0.960 178.580 177.584 0.059 0.000 1.109 190 A CA 0.273 52.325 52.037 0.026 0.000 0.800 190 A CB 0.050 19.069 19.000 0.032 0.000 1.045 190 A HN 0.616 nan 8.150 nan 0.000 0.489 191 S N 2.393 118.154 115.700 0.102 0.000 4.150 191 S HA 0.559 5.029 4.470 -0.000 0.000 0.193 191 S C 0.226 174.885 174.600 0.098 0.000 1.010 191 S CA -0.381 57.911 58.200 0.153 0.000 1.650 191 S CB -0.556 62.698 63.200 0.090 0.000 0.823 191 S HN 0.559 nan 8.310 nan 0.000 0.794 192 I N 2.374 122.929 120.570 -0.025 0.000 2.474 192 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 192 I C -0.748 175.203 176.117 -0.277 0.000 1.048 192 I CA -0.584 60.551 61.300 -0.275 0.000 1.383 192 I CB 1.215 38.921 38.000 -0.490 0.000 1.412 192 I HN 0.407 nan 8.210 nan 0.000 0.531 193 L N 7.449 128.438 121.223 -0.391 0.000 2.272 193 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 193 L C -1.257 175.341 176.870 -0.454 0.000 1.032 193 L CA 0.235 54.918 54.840 -0.262 0.000 0.810 193 L CB 0.507 42.428 42.059 -0.230 0.000 1.205 193 L HN 0.228 nan 8.230 nan 0.000 0.422 194 F N 5.337 125.217 119.950 -0.118 0.000 2.361 194 F HA 0.471 4.998 4.527 -0.000 0.000 0.364 194 F C -0.044 175.684 175.800 -0.120 0.000 1.120 194 F CA -0.664 57.273 58.000 -0.105 0.000 1.102 194 F CB 1.385 40.429 39.000 0.073 0.000 1.183 194 F HN 0.139 nan 8.300 nan 0.000 0.476 195 V N 3.337 123.160 119.914 -0.151 0.000 2.350 195 V HA 0.444 4.564 4.120 -0.000 0.000 0.276 195 V C 0.304 176.407 176.094 0.015 0.000 1.028 195 V CA -0.609 61.598 62.300 -0.154 0.000 0.860 195 V CB 0.806 32.341 31.823 -0.481 0.000 0.990 195 V HN 0.895 nan 8.190 nan 0.000 0.453 196 T N 1.197 115.814 114.554 0.105 0.000 2.850 196 T HA 0.461 4.811 4.350 -0.000 0.000 0.269 196 T C 0.869 175.640 174.700 0.117 0.000 1.075 196 T CA 0.287 62.483 62.100 0.159 0.000 0.987 196 T CB 1.701 70.681 68.868 0.187 0.000 1.889 196 T HN 0.432 nan 8.240 nan 0.000 0.584 197 S N -1.388 114.376 115.700 0.107 0.000 3.019 197 S HA 0.163 4.633 4.470 -0.000 0.000 0.258 197 S C 1.082 175.719 174.600 0.061 0.000 1.082 197 S CA 0.055 58.306 58.200 0.085 0.000 0.836 197 S CB -0.149 63.105 63.200 0.090 0.000 0.834 197 S HN 0.639 nan 8.310 nan 0.000 0.457 198 D N 1.300 121.732 120.400 0.054 0.000 2.201 198 D HA 0.231 4.871 4.640 -0.000 0.000 0.209 198 D C 0.093 176.408 176.300 0.026 0.000 0.961 198 D CA 0.892 54.913 54.000 0.035 0.000 0.861 198 D CB 0.377 41.193 40.800 0.027 0.000 0.997 198 D HN 0.548 nan 8.370 nan 0.000 0.486 199 E N -0.401 119.814 120.200 0.025 0.000 2.390 199 E HA 0.325 4.675 4.350 -0.000 0.000 0.280 199 E C -2.774 173.836 176.600 0.017 0.000 0.992 199 E CA -1.743 54.665 56.400 0.014 0.000 0.790 199 E CB 2.426 32.124 29.700 -0.003 0.000 1.248 199 E HN -0.215 nan 8.360 nan 0.000 0.447 200 P HA -0.082 nan 4.420 nan 0.000 0.267 200 P C -0.318 176.974 177.300 -0.013 0.000 1.201 200 P CA -0.012 63.100 63.100 0.020 0.000 0.775 200 P CB 0.465 32.171 31.700 0.011 0.000 0.854 201 S N 1.231 116.924 115.700 -0.011 0.000 3.065 201 S HA 0.031 4.501 4.470 -0.000 0.000 0.311 201 S C 1.130 175.635 174.600 -0.157 0.000 1.204 201 S CA -0.119 58.007 58.200 -0.124 0.000 1.040 201 S CB -1.261 61.852 63.200 -0.146 0.000 1.436 201 S HN 0.356 nan 8.310 nan 0.000 0.532 202 T N 4.185 118.657 114.554 -0.136 0.000 2.721 202 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 202 T C 2.051 176.661 174.700 -0.151 0.000 1.038 202 T CA 1.687 63.717 62.100 -0.117 0.000 1.145 202 T CB -0.403 68.406 68.868 -0.099 0.000 0.858 202 T HN 0.768 nan 8.240 nan 0.000 0.459 203 A N 0.665 123.355 122.820 -0.216 0.000 2.014 203 A HA 0.380 4.700 4.320 -0.000 0.000 0.218 203 A C 2.423 179.854 177.584 -0.255 0.000 1.163 203 A CA 1.498 53.395 52.037 -0.233 0.000 0.652 203 A CB -0.549 18.269 19.000 -0.304 0.000 0.808 203 A HN 0.533 nan 8.150 nan 0.000 0.449 204 A N 0.215 122.833 122.820 -0.337 0.000 2.085 204 A HA 0.135 4.455 4.320 -0.000 0.000 0.208 204 A C 2.048 179.453 177.584 -0.298 0.000 1.191 204 A CA 0.732 52.484 52.037 -0.474 0.000 0.799 204 A CB -0.323 18.029 19.000 -1.081 0.000 0.877 204 A HN 0.607 nan 8.150 nan 0.000 0.473 205 R N 0.503 120.894 120.500 -0.181 0.000 2.133 205 R HA -0.248 4.092 4.340 -0.000 0.000 0.245 205 R C 1.418 177.692 176.300 -0.044 0.000 1.137 205 R CA 2.229 58.285 56.100 -0.074 0.000 0.947 205 R CB -0.922 29.347 30.300 -0.052 0.000 0.865 205 R HN 0.367 nan 8.270 nan 0.000 0.437 206 N N 0.361 119.029 118.700 -0.054 0.000 2.609 206 N HA 0.040 4.780 4.740 -0.000 0.000 0.190 206 N C -0.283 175.219 175.510 -0.014 0.000 1.157 206 N CA 0.160 53.191 53.050 -0.031 0.000 0.918 206 N CB -0.022 38.444 38.487 -0.035 0.000 0.978 206 N HN 0.221 nan 8.380 nan 0.000 0.448 207 L N 0.964 122.182 121.223 -0.009 0.000 2.410 207 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 207 L C 0.534 177.433 176.870 0.048 0.000 1.152 207 L CA -0.834 54.025 54.840 0.032 0.000 0.855 207 L CB 0.522 42.620 42.059 0.064 0.000 1.129 207 L HN 0.097 nan 8.230 nan 0.000 0.463 208 A N 3.313 126.155 122.820 0.035 0.000 2.550 208 A HA 0.300 4.620 4.320 -0.000 0.000 0.263 208 A C 1.358 178.965 177.584 0.038 0.000 1.065 208 A CA 0.757 52.808 52.037 0.023 0.000 0.786 208 A CB -0.724 18.281 19.000 0.007 0.000 0.985 208 A HN 1.185 nan 8.150 nan 0.000 0.518 209 G N 1.231 110.054 108.800 0.038 0.000 2.205 209 G HA2 0.089 4.049 3.960 -0.000 0.000 0.261 209 G HA3 0.089 4.049 3.960 -0.000 0.000 0.261 209 G C 0.665 175.614 174.900 0.081 0.000 0.980 209 G CA 0.654 45.784 45.100 0.049 0.000 0.632 209 G HN 2.250 nan 8.290 nan 0.000 0.533 210 A N -0.215 122.672 122.820 0.113 0.000 2.386 210 A HA 0.584 4.904 4.320 -0.000 0.000 0.248 210 A C 0.003 177.674 177.584 0.145 0.000 1.082 210 A CA 0.451 52.605 52.037 0.194 0.000 0.789 210 A CB 0.481 19.651 19.000 0.283 0.000 1.025 210 A HN 0.274 nan 8.150 nan 0.000 0.490 211 D N -0.050 120.457 120.400 0.179 0.000 2.934 211 D HA 0.459 5.099 4.640 -0.000 0.000 0.230 211 D C -1.045 175.357 176.300 0.171 0.000 1.204 211 D CA -0.031 54.039 54.000 0.117 0.000 0.873 211 D CB 2.096 42.932 40.800 0.060 0.000 1.645 211 D HN 0.557 nan 8.370 nan 0.000 0.502 212 V N -0.985 119.000 119.914 0.118 0.000 2.555 212 V HA 1.011 5.131 4.120 -0.000 0.000 0.302 212 V C -0.533 175.600 176.094 0.064 0.000 1.038 212 V CA -0.484 61.893 62.300 0.129 0.000 0.887 212 V CB 1.288 33.163 31.823 0.086 0.000 0.991 212 V HN 0.692 nan 8.190 nan 0.000 0.434 213 A N 2.955 125.806 122.820 0.052 0.000 2.564 213 A HA 0.931 5.251 4.320 -0.000 0.000 0.288 213 A C -0.299 177.298 177.584 0.023 0.000 1.164 213 A CA -0.681 51.366 52.037 0.018 0.000 0.712 213 A CB 1.976 20.965 19.000 -0.017 0.000 1.303 213 A HN 0.929 nan 8.150 nan 0.000 0.418 214 T N 0.390 114.956 114.554 0.020 0.000 2.856 214 T HA 0.531 4.881 4.350 -0.000 0.000 0.283 214 T C 1.362 176.084 174.700 0.037 0.000 1.008 214 T CA 0.358 62.479 62.100 0.035 0.000 0.997 214 T CB 1.554 70.443 68.868 0.035 0.000 0.992 214 T HN 1.315 nan 8.240 nan 0.000 0.454 215 A N 2.257 125.115 122.820 0.062 0.000 1.948 215 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 215 A C 2.352 179.979 177.584 0.072 0.000 1.177 215 A CA 2.509 54.601 52.037 0.091 0.000 0.636 215 A CB -0.911 18.167 19.000 0.130 0.000 0.815 215 A HN 0.887 nan 8.150 nan 0.000 0.449 216 S N -0.115 115.618 115.700 0.055 0.000 2.453 216 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 216 S C 1.255 175.874 174.600 0.032 0.000 1.005 216 S CA 1.140 59.366 58.200 0.043 0.000 0.949 216 S CB -0.243 62.979 63.200 0.036 0.000 0.774 216 S HN 0.865 nan 8.310 nan 0.000 0.510 217 E N 0.095 120.311 120.200 0.028 0.000 2.676 217 E HA 0.335 4.685 4.350 -0.000 0.000 0.225 217 E C 0.027 176.635 176.600 0.013 0.000 0.944 217 E CA -0.393 56.018 56.400 0.019 0.000 1.156 217 E CB 0.199 29.908 29.700 0.016 0.000 1.117 217 E HN 0.224 nan 8.360 nan 0.000 0.523 218 V N 2.992 122.914 119.914 0.013 0.000 2.720 218 V HA 0.003 4.123 4.120 -0.000 0.000 0.307 218 V C -0.407 175.686 176.094 -0.001 0.000 1.071 218 V CA 0.553 62.853 62.300 -0.001 0.000 1.199 218 V CB -0.019 31.796 31.823 -0.014 0.000 0.900 218 V HN 0.575 nan 8.190 nan 0.000 0.494 219 N N 3.326 122.021 118.700 -0.008 0.000 2.906 219 N HA 0.435 5.175 4.740 -0.000 0.000 0.327 219 N C 0.600 176.102 175.510 -0.014 0.000 1.344 219 N CA -0.085 52.960 53.050 -0.008 0.000 0.823 219 N CB 0.699 39.184 38.487 -0.003 0.000 1.351 219 N HN 0.376 nan 8.380 nan 0.000 0.604 220 T N -0.467 114.080 114.554 -0.012 0.000 2.788 220 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 220 T C 1.125 175.819 174.700 -0.010 0.000 1.044 220 T CA 1.315 63.407 62.100 -0.014 0.000 1.139 220 T CB -0.338 68.523 68.868 -0.011 0.000 0.867 220 T HN 0.454 nan 8.240 nan 0.000 0.454 221 E N 1.293 121.489 120.200 -0.007 0.000 2.031 221 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 221 E C 2.125 178.722 176.600 -0.005 0.000 0.994 221 E CA 1.627 58.025 56.400 -0.003 0.000 0.800 221 E CB -0.229 29.471 29.700 0.000 0.000 0.752 221 E HN 0.673 nan 8.360 nan 0.000 0.447 222 D N 0.769 121.163 120.400 -0.010 0.000 2.144 222 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 222 D C 1.833 178.113 176.300 -0.032 0.000 0.984 222 D CA 0.603 54.592 54.000 -0.019 0.000 0.834 222 D CB -0.345 40.439 40.800 -0.026 0.000 0.955 222 D HN 0.060 nan 8.370 nan 0.000 0.465 223 L N 0.094 121.298 121.223 -0.033 0.000 2.072 223 L HA 0.206 4.546 4.340 -0.000 0.000 0.205 223 L C 1.158 178.018 176.870 -0.017 0.000 1.079 223 L CA 1.020 55.839 54.840 -0.036 0.000 0.752 223 L CB -0.720 41.320 42.059 -0.033 0.000 0.906 223 L HN 0.164 nan 8.230 nan 0.000 0.436 224 A N 0.245 123.060 122.820 -0.007 0.000 3.159 224 A HA 0.492 4.812 4.320 -0.000 0.000 0.330 224 A C -2.456 175.134 177.584 0.009 0.000 1.032 224 A CA -1.124 50.917 52.037 0.006 0.000 0.841 224 A CB -0.268 18.732 19.000 0.000 0.000 1.093 224 A HN -0.009 nan 8.150 nan 0.000 0.478 225 P HA 0.134 nan 4.420 nan 0.000 0.261 225 P C 0.972 178.277 177.300 0.008 0.000 1.183 225 P CA 1.945 65.053 63.100 0.013 0.000 0.761 225 P CB 0.687 32.399 31.700 0.020 0.000 0.785 226 G N 3.061 111.864 108.800 0.004 0.000 2.160 226 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.251 226 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.251 226 G C 0.872 175.773 174.900 0.002 0.000 1.008 226 G CA 0.368 45.469 45.100 0.002 0.000 0.724 226 G HN 0.994 nan 8.290 nan 0.000 0.514 227 G N -1.557 107.244 108.800 0.003 0.000 2.189 227 G HA2 0.128 4.088 3.960 -0.000 0.000 0.267 227 G HA3 0.128 4.088 3.960 -0.000 0.000 0.267 227 G C 0.809 175.711 174.900 0.004 0.000 0.975 227 G CA 1.364 46.465 45.100 0.002 0.000 0.644 227 G HN 2.364 nan 8.290 nan 0.000 0.537 228 A N 1.079 123.903 122.820 0.006 0.000 2.302 228 A HA 0.726 5.046 4.320 -0.000 0.000 0.295 228 A C -1.673 175.922 177.584 0.020 0.000 1.235 228 A CA -1.071 50.972 52.037 0.011 0.000 0.876 228 A CB 0.778 19.783 19.000 0.007 0.000 1.133 228 A HN 0.193 nan 8.150 nan 0.000 0.533 229 P HA 0.420 nan 4.420 nan 0.000 0.274 229 P C 0.612 177.936 177.300 0.039 0.000 1.237 229 P CA 1.008 64.119 63.100 0.019 0.000 0.793 229 P CB 0.770 32.476 31.700 0.010 0.000 0.977 230 G N 0.401 109.221 108.800 0.033 0.000 2.520 230 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.264 230 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.264 230 G C -0.219 174.718 174.900 0.062 0.000 1.140 230 G CA -0.603 44.523 45.100 0.043 0.000 1.012 230 G HN 0.678 nan 8.290 nan 0.000 0.511 231 R N 0.410 120.911 120.500 0.000 0.000 2.254 231 R HA 0.506 4.846 4.340 -0.000 0.000 0.318 231 R C 0.657 176.692 176.300 -0.442 0.000 1.031 231 R CA -1.083 54.966 56.100 -0.085 0.000 0.905 231 R CB 0.431 30.720 30.300 -0.018 0.000 1.050 231 R HN 0.415 nan 8.270 nan 0.000 0.456 232 L N 5.296 125.871 121.223 -1.081 0.000 2.774 232 L HA 0.040 4.380 4.340 -0.000 0.000 0.279 232 L C -0.757 175.760 176.870 -0.588 0.000 1.137 232 L CA 1.221 55.543 54.840 -0.864 0.000 1.021 232 L CB -0.054 41.376 42.059 -1.049 0.000 1.366 232 L HN 0.675 nan 8.230 nan 0.000 0.471 233 T N 3.213 117.532 114.554 -0.393 0.000 2.910 233 T HA 0.657 5.007 4.350 -0.000 0.000 0.279 233 T C -0.591 173.900 174.700 -0.348 0.000 0.989 233 T CA -0.330 61.547 62.100 -0.373 0.000 0.968 233 T CB 1.990 70.713 68.868 -0.243 0.000 1.135 233 T HN 0.458 nan 8.240 nan 0.000 0.562 234 V N 1.526 121.186 119.914 -0.424 0.000 2.610 234 V HA 0.549 4.669 4.120 -0.000 0.000 0.288 234 V C -1.751 174.193 176.094 -0.250 0.000 1.055 234 V CA -0.821 61.297 62.300 -0.302 0.000 0.902 234 V CB -0.100 31.425 31.823 -0.498 0.000 1.030 234 V HN 0.688 nan 8.190 nan 0.000 0.448 235 F N 2.986 122.860 119.950 -0.127 0.000 2.362 235 F HA 0.724 5.251 4.527 0.000 0.000 0.311 235 F C 1.109 176.881 175.800 -0.046 0.000 1.161 235 F CA -0.257 57.718 58.000 -0.043 0.000 1.085 235 F CB 1.384 40.389 39.000 0.009 0.000 1.311 235 F HN 0.449 nan 8.300 nan 0.000 0.524 236 T N 0.030 114.718 114.554 0.224 0.000 2.823 236 T HA 0.196 4.546 4.350 -0.000 0.000 0.279 236 T C 0.821 175.609 174.700 0.147 0.000 0.998 236 T CA -0.423 61.771 62.100 0.157 0.000 0.994 236 T CB 1.370 70.347 68.868 0.182 0.000 0.960 236 T HN 0.666 nan 8.240 nan 0.000 0.448 237 E N 2.883 123.145 120.200 0.105 0.000 2.181 237 E HA -0.218 4.132 4.350 -0.000 0.000 0.225 237 E C 1.900 178.542 176.600 0.071 0.000 1.073 237 E CA 2.776 59.217 56.400 0.069 0.000 0.916 237 E CB -0.535 29.201 29.700 0.061 0.000 0.793 237 E HN 0.538 nan 8.360 nan 0.000 0.472 238 S N -0.245 115.507 115.700 0.087 0.000 2.368 238 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 238 S C 1.949 176.614 174.600 0.109 0.000 1.029 238 S CA 0.912 59.162 58.200 0.083 0.000 0.988 238 S CB -0.565 62.682 63.200 0.079 0.000 0.838 238 S HN 0.572 nan 8.310 nan 0.000 0.462 239 A N 1.876 124.786 122.820 0.150 0.000 1.851 239 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 239 A C 2.090 179.826 177.584 0.252 0.000 1.195 239 A CA 1.448 53.609 52.037 0.207 0.000 0.622 239 A CB -1.077 18.071 19.000 0.247 0.000 0.831 239 A HN 0.452 nan 8.150 nan 0.000 0.444 240 L N -0.973 120.395 121.223 0.242 0.000 2.089 240 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 240 L C 2.872 179.771 176.870 0.048 0.000 1.079 240 L CA 1.513 56.400 54.840 0.078 0.000 0.758 240 L CB -0.349 41.661 42.059 -0.081 0.000 0.891 240 L HN 0.498 nan 8.230 nan 0.000 0.433 241 A N -0.774 122.082 122.820 0.059 0.000 1.854 241 A HA -0.205 4.115 4.320 -0.000 0.000 0.214 241 A C 2.061 179.688 177.584 0.071 0.000 1.192 241 A CA 1.432 53.496 52.037 0.044 0.000 0.611 241 A CB -0.457 18.565 19.000 0.037 0.000 0.832 241 A HN 0.478 nan 8.150 nan 0.000 0.442 242 E N -0.279 119.976 120.200 0.092 0.000 2.038 242 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 242 E C 2.017 178.681 176.600 0.107 0.000 1.000 242 E CA 1.371 57.826 56.400 0.091 0.000 0.803 242 E CB -0.389 29.368 29.700 0.095 0.000 0.750 242 E HN 0.314 nan 8.360 nan 0.000 0.448 243 V N 1.637 121.647 119.914 0.160 0.000 2.277 243 V HA -0.388 3.732 4.120 -0.000 0.000 0.253 243 V C 2.409 178.578 176.094 0.125 0.000 1.067 243 V CA 2.102 64.511 62.300 0.181 0.000 1.047 243 V CB -0.892 31.123 31.823 0.320 0.000 0.649 243 V HN 0.398 nan 8.190 nan 0.000 0.447 244 A N -0.647 122.251 122.820 0.130 0.000 2.009 244 A HA -0.310 4.010 4.320 -0.000 0.000 0.222 244 A C 1.970 179.589 177.584 0.060 0.000 1.175 244 A CA 2.299 54.396 52.037 0.100 0.000 0.651 244 A CB -0.496 18.550 19.000 0.077 0.000 0.815 244 A HN 0.744 nan 8.150 nan 0.000 0.459 245 E N -0.858 119.373 120.200 0.052 0.000 2.465 245 E HA 0.052 4.402 4.350 -0.000 0.000 0.191 245 E C 0.500 177.117 176.600 0.029 0.000 1.053 245 E CA -0.412 56.009 56.400 0.035 0.000 0.869 245 E CB 0.255 29.974 29.700 0.032 0.000 0.977 245 E HN 0.396 nan 8.360 nan 0.000 0.483 246 R N 0.000 120.518 120.500 0.031 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.112 56.100 0.020 0.000 0.921 246 R CB 0.000 30.315 30.300 0.025 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535