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 1yjn_1_C 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 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 Q N 0.766 120.526 119.800 -0.066 0.000 2.397 2 Q HA 0.882 5.222 4.340 -0.000 0.000 0.275 2 Q C -1.522 174.426 176.000 -0.088 0.000 1.090 2 Q CA -0.729 55.029 55.803 -0.075 0.000 0.809 2 Q CB 2.077 30.784 28.738 -0.050 0.000 1.362 2 Q HN 0.738 nan 8.270 nan 0.000 0.431 3 A N 0.951 123.711 122.820 -0.101 0.000 2.343 3 A HA 0.741 5.061 4.320 -0.000 0.000 0.316 3 A C -0.681 176.885 177.584 -0.030 0.000 1.104 3 A CA -0.779 51.203 52.037 -0.091 0.000 0.768 3 A CB 1.208 20.100 19.000 -0.179 0.000 1.213 3 A HN 0.654 nan 8.150 nan 0.000 0.456 4 T N 3.493 118.071 114.554 0.040 0.000 2.761 4 T HA 0.373 4.723 4.350 -0.000 0.000 0.296 4 T C 0.337 175.131 174.700 0.157 0.000 0.934 4 T CA 0.383 62.518 62.100 0.058 0.000 1.091 4 T CB -0.293 68.626 68.868 0.085 0.000 0.896 4 T HN 0.420 nan 8.240 nan 0.000 0.515 5 I N 3.440 124.028 120.570 0.029 0.000 2.519 5 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 5 I C -0.525 175.607 176.117 0.026 0.000 1.047 5 I CA -0.578 60.780 61.300 0.098 0.000 1.381 5 I CB 0.555 38.570 38.000 0.026 0.000 1.417 5 I HN 0.524 nan 8.210 nan 0.000 0.540 6 Y N 3.290 123.588 120.300 -0.003 0.000 2.446 6 Y HA 0.261 4.811 4.550 -0.000 0.000 0.345 6 Y C 0.145 176.059 175.900 0.024 0.000 0.984 6 Y CA -1.412 56.693 58.100 0.008 0.000 1.058 6 Y CB 1.147 39.610 38.460 0.006 0.000 1.220 6 Y HN 0.534 nan 8.280 nan 0.000 0.455 7 D N 1.597 122.079 120.400 0.136 0.000 2.348 7 D HA 0.092 4.732 4.640 -0.000 0.000 0.249 7 D C 0.412 176.795 176.300 0.139 0.000 1.110 7 D CA -0.465 53.599 54.000 0.108 0.000 0.967 7 D CB 1.242 42.075 40.800 0.055 0.000 1.139 7 D HN 0.633 nan 8.370 nan 0.000 0.466 8 L N 0.363 121.661 121.223 0.126 0.000 2.962 8 L HA -0.062 4.278 4.340 -0.000 0.000 0.263 8 L C 0.608 177.543 176.870 0.108 0.000 1.152 8 L CA 0.576 55.497 54.840 0.134 0.000 0.954 8 L CB -0.523 41.611 42.059 0.123 0.000 1.213 8 L HN 0.325 nan 8.230 nan 0.000 0.422 9 D N -0.696 119.768 120.400 0.106 0.000 2.448 9 D HA 0.129 4.769 4.640 -0.000 0.000 0.256 9 D C 1.493 177.857 176.300 0.107 0.000 1.108 9 D CA 1.021 55.072 54.000 0.086 0.000 0.848 9 D CB 1.346 42.184 40.800 0.063 0.000 1.281 9 D HN 0.270 nan 8.370 nan 0.000 0.509 10 G N 1.523 110.419 108.800 0.160 0.000 2.148 10 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.203 10 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.203 10 G C 0.057 175.116 174.900 0.264 0.000 0.993 10 G CA -0.429 44.810 45.100 0.231 0.000 0.661 10 G HN 0.131 nan 8.290 nan 0.000 0.518 11 N N 1.001 119.783 118.700 0.137 0.000 2.466 11 N HA 0.574 5.314 4.740 -0.000 0.000 0.294 11 N C 0.832 176.235 175.510 -0.179 0.000 1.129 11 N CA 0.335 53.389 53.050 0.008 0.000 0.931 11 N CB 1.315 39.801 38.487 -0.002 0.000 1.193 11 N HN 0.494 nan 8.380 nan 0.000 0.500 12 T N -2.063 112.297 114.554 -0.323 0.000 2.680 12 T HA 0.053 4.403 4.350 -0.000 0.000 0.314 12 T C 0.103 174.645 174.700 -0.264 0.000 1.045 12 T CA 0.037 61.834 62.100 -0.504 0.000 1.025 12 T CB 0.646 69.292 68.868 -0.370 0.000 1.000 12 T HN 0.532 nan 8.240 nan 0.000 0.535 13 D N -0.286 119.976 120.400 -0.230 0.000 3.937 13 D HA 0.298 4.938 4.640 -0.000 0.000 0.250 13 D C 0.513 176.759 176.300 -0.089 0.000 1.434 13 D CA 0.663 54.595 54.000 -0.114 0.000 0.834 13 D CB -0.117 40.643 40.800 -0.067 0.000 1.395 13 D HN 1.277 nan 8.370 nan 0.000 0.778 14 G N 1.676 110.417 108.800 -0.097 0.000 2.508 14 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.220 14 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.220 14 G C -0.886 173.968 174.900 -0.076 0.000 1.287 14 G CA 0.158 45.217 45.100 -0.069 0.000 0.916 14 G HN 0.679 nan 8.290 nan 0.000 0.574 15 E N -2.738 117.431 120.200 -0.052 0.000 3.097 15 E HA 0.456 4.806 4.350 -0.000 0.000 0.325 15 E C -1.103 175.471 176.600 -0.043 0.000 1.093 15 E CA -0.902 55.470 56.400 -0.047 0.000 0.893 15 E CB 0.514 30.183 29.700 -0.051 0.000 1.209 15 E HN 1.155 nan 8.360 nan 0.000 0.462 16 V N 1.331 121.215 119.914 -0.049 0.000 2.994 16 V HA 0.374 4.494 4.120 -0.000 0.000 0.318 16 V C -0.026 176.023 176.094 -0.075 0.000 1.085 16 V CA -0.919 61.349 62.300 -0.054 0.000 0.998 16 V CB 1.635 33.428 31.823 -0.050 0.000 1.063 16 V HN 0.746 nan 8.190 nan 0.000 0.447 17 D N 1.678 122.037 120.400 -0.068 0.000 2.443 17 D HA 0.185 4.825 4.640 -0.000 0.000 0.239 17 D C -0.250 175.975 176.300 -0.125 0.000 1.136 17 D CA -0.094 53.860 54.000 -0.078 0.000 0.879 17 D CB 1.251 42.019 40.800 -0.053 0.000 1.195 17 D HN 0.285 nan 8.370 nan 0.000 0.443 18 L N 4.577 125.705 121.223 -0.158 0.000 2.313 18 L HA 0.250 4.590 4.340 -0.000 0.000 0.282 18 L C -2.133 174.640 176.870 -0.162 0.000 1.092 18 L CA -1.450 53.226 54.840 -0.274 0.000 0.831 18 L CB 0.499 42.374 42.059 -0.306 0.000 1.159 18 L HN 0.145 nan 8.230 nan 0.000 0.442 19 P HA -0.021 nan 4.420 nan 0.000 0.266 19 P C -0.152 177.218 177.300 0.115 0.000 1.193 19 P CA -0.046 63.072 63.100 0.029 0.000 0.770 19 P CB 0.675 32.430 31.700 0.091 0.000 0.836 20 D N 1.158 121.604 120.400 0.076 0.000 2.172 20 D HA -0.147 4.493 4.640 -0.000 0.000 0.196 20 D C 1.814 178.166 176.300 0.087 0.000 0.999 20 D CA 1.652 55.692 54.000 0.068 0.000 0.856 20 D CB -0.469 40.353 40.800 0.037 0.000 0.934 20 D HN 0.301 nan 8.370 nan 0.000 0.453 21 V N -0.938 119.033 119.914 0.095 0.000 2.392 21 V HA -0.247 3.873 4.120 -0.000 0.000 0.249 21 V C 2.094 178.173 176.094 -0.025 0.000 1.059 21 V CA 1.349 63.654 62.300 0.007 0.000 1.051 21 V CB -1.384 30.397 31.823 -0.071 0.000 0.658 21 V HN -0.056 nan 8.190 nan 0.000 0.455 22 F N 1.285 121.200 119.950 -0.059 0.000 2.664 22 F HA 0.075 4.602 4.527 -0.000 0.000 0.297 22 F C 2.214 177.990 175.800 -0.040 0.000 1.164 22 F CA 1.336 59.299 58.000 -0.062 0.000 1.472 22 F CB -0.636 38.301 39.000 -0.105 0.000 1.108 22 F HN 0.310 nan 8.300 nan 0.000 0.596 23 E N -1.294 118.972 120.200 0.110 0.000 2.498 23 E HA 0.057 4.407 4.350 -0.000 0.000 0.203 23 E C 0.453 177.068 176.600 0.024 0.000 1.013 23 E CA -0.031 56.406 56.400 0.061 0.000 0.927 23 E CB 0.294 30.024 29.700 0.050 0.000 1.012 23 E HN 0.059 nan 8.360 nan 0.000 0.482 24 T N 4.484 119.038 114.554 0.001 0.000 2.902 24 T HA 0.041 4.391 4.350 -0.000 0.000 0.301 24 T C -2.264 172.429 174.700 -0.012 0.000 1.012 24 T CA -0.919 61.172 62.100 -0.015 0.000 1.151 24 T CB 0.499 69.342 68.868 -0.041 0.000 0.946 24 T HN 0.050 nan 8.240 nan 0.000 0.542 25 P HA 0.052 nan 4.420 nan 0.000 0.262 25 P C -0.032 177.263 177.300 -0.008 0.000 1.199 25 P CA -0.216 62.882 63.100 -0.003 0.000 0.763 25 P CB 0.268 31.967 31.700 -0.001 0.000 0.790 26 V N 5.137 125.048 119.914 -0.005 0.000 2.720 26 V HA -0.075 4.045 4.120 -0.000 0.000 0.307 26 V C 1.370 177.460 176.094 -0.006 0.000 1.071 26 V CA 0.938 63.234 62.300 -0.007 0.000 1.199 26 V CB -0.476 31.348 31.823 0.001 0.000 0.900 26 V HN 0.572 nan 8.190 nan 0.000 0.494 27 R N 2.715 123.210 120.500 -0.010 0.000 2.644 27 R HA 0.244 4.584 4.340 -0.000 0.000 0.271 27 R C 1.277 177.573 176.300 -0.007 0.000 1.687 27 R CA 0.480 56.576 56.100 -0.008 0.000 1.655 27 R CB 0.449 30.743 30.300 -0.010 0.000 1.285 27 R HN 0.872 nan 8.270 nan 0.000 0.643 28 S N 0.311 116.009 115.700 -0.004 0.000 2.392 28 S HA -0.287 4.183 4.470 -0.000 0.000 0.232 28 S C 1.519 176.117 174.600 -0.003 0.000 1.041 28 S CA 1.688 59.886 58.200 -0.002 0.000 1.026 28 S CB -0.311 62.890 63.200 0.001 0.000 0.845 28 S HN 0.684 nan 8.310 nan 0.000 0.465 29 D N 2.527 122.925 120.400 -0.003 0.000 2.092 29 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 29 D C 2.151 178.448 176.300 -0.004 0.000 0.994 29 D CA 1.397 55.396 54.000 -0.003 0.000 0.828 29 D CB -0.776 40.023 40.800 -0.002 0.000 0.963 29 D HN 0.504 nan 8.370 nan 0.000 0.450 30 L N 0.237 121.457 121.223 -0.006 0.000 2.083 30 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 30 L C 2.928 179.793 176.870 -0.009 0.000 1.083 30 L CA 0.743 55.578 54.840 -0.007 0.000 0.752 30 L CB -0.384 41.669 42.059 -0.009 0.000 0.899 30 L HN 0.036 nan 8.230 nan 0.000 0.433 31 I N -0.111 120.453 120.570 -0.010 0.000 2.113 31 I HA -0.229 3.941 4.170 -0.000 0.000 0.238 31 I C 2.702 178.815 176.117 -0.008 0.000 1.070 31 I CA 1.593 62.886 61.300 -0.011 0.000 1.332 31 I CB -1.018 36.975 38.000 -0.011 0.000 1.044 31 I HN 0.270 nan 8.210 nan 0.000 0.402 32 G N 0.879 109.676 108.800 -0.005 0.000 2.469 32 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 32 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 32 G C 1.682 176.580 174.900 -0.003 0.000 1.150 32 G CA 1.201 46.299 45.100 -0.004 0.000 0.763 32 G HN 0.345 nan 8.290 nan 0.000 0.561 33 K N 0.606 121.003 120.400 -0.004 0.000 2.113 33 K HA -0.025 4.295 4.320 -0.000 0.000 0.208 33 K C 2.703 179.301 176.600 -0.003 0.000 1.047 33 K CA 1.497 57.783 56.287 -0.003 0.000 0.928 33 K CB -0.322 32.176 32.500 -0.004 0.000 0.716 33 K HN 0.246 nan 8.250 nan 0.000 0.446 34 A N 0.302 123.119 122.820 -0.005 0.000 1.897 34 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 34 A C 2.216 179.798 177.584 -0.004 0.000 1.181 34 A CA 1.390 53.424 52.037 -0.005 0.000 0.620 34 A CB -0.478 18.517 19.000 -0.008 0.000 0.821 34 A HN 0.160 nan 8.150 nan 0.000 0.443 35 V N -0.119 119.792 119.914 -0.004 0.000 2.307 35 V HA -0.234 3.885 4.120 -0.000 0.000 0.245 35 V C 2.606 178.699 176.094 -0.002 0.000 1.045 35 V CA 2.174 64.472 62.300 -0.003 0.000 1.024 35 V CB -0.782 31.038 31.823 -0.004 0.000 0.651 35 V HN 0.539 nan 8.190 nan 0.000 0.449 36 R N -0.281 120.218 120.500 -0.001 0.000 2.091 36 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 36 R C 2.363 178.664 176.300 0.002 0.000 1.136 36 R CA 1.681 57.782 56.100 0.001 0.000 0.959 36 R CB -0.471 29.829 30.300 0.000 0.000 0.856 36 R HN 0.554 nan 8.270 nan 0.000 0.437 37 A N 0.592 123.413 122.820 0.001 0.000 1.858 37 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 37 A C 2.332 179.918 177.584 0.003 0.000 1.190 37 A CA 1.687 53.726 52.037 0.002 0.000 0.617 37 A CB -0.861 18.139 19.000 0.001 0.000 0.827 37 A HN 0.460 nan 8.150 nan 0.000 0.443 38 A N -0.775 122.046 122.820 0.002 0.000 1.917 38 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 38 A C 2.129 179.715 177.584 0.003 0.000 1.182 38 A CA 1.908 53.946 52.037 0.002 0.000 0.633 38 A CB -0.686 18.314 19.000 0.000 0.000 0.819 38 A HN 0.671 nan 8.150 nan 0.000 0.448 39 Q N -1.090 118.711 119.800 0.003 0.000 2.167 39 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 39 Q C 2.355 178.358 176.000 0.006 0.000 0.970 39 Q CA 1.205 57.010 55.803 0.003 0.000 0.855 39 Q CB -0.294 28.445 28.738 0.002 0.000 0.911 39 Q HN 0.724 nan 8.270 nan 0.000 0.438 40 A N 1.199 124.024 122.820 0.008 0.000 1.898 40 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 40 A C 1.662 179.255 177.584 0.015 0.000 1.183 40 A CA 0.875 52.920 52.037 0.013 0.000 0.622 40 A CB -0.272 18.735 19.000 0.013 0.000 0.824 40 A HN 0.281 nan 8.150 nan 0.000 0.444 41 N N 0.459 119.166 118.700 0.012 0.000 2.430 41 N HA -0.166 4.573 4.740 -0.000 0.000 0.186 41 N C 1.429 176.947 175.510 0.013 0.000 1.032 41 N CA 1.507 54.564 53.050 0.012 0.000 0.893 41 N CB -0.298 38.194 38.487 0.009 0.000 0.957 41 N HN 0.787 nan 8.380 nan 0.000 0.442 42 R N -0.253 120.254 120.500 0.012 0.000 2.359 42 R HA 0.260 4.600 4.340 -0.000 0.000 0.231 42 R C -0.028 176.279 176.300 0.013 0.000 0.913 42 R CA -0.297 55.810 56.100 0.011 0.000 1.075 42 R CB 0.199 30.504 30.300 0.007 0.000 1.087 42 R HN -0.250 nan 8.270 nan 0.000 0.515 43 K N 2.242 122.653 120.400 0.018 0.000 2.298 43 K HA 0.126 4.446 4.320 -0.000 0.000 0.280 43 K C -0.374 176.251 176.600 0.040 0.000 1.032 43 K CA 0.021 56.322 56.287 0.024 0.000 0.958 43 K CB 1.021 33.541 32.500 0.033 0.000 0.978 43 K HN 0.213 nan 8.250 nan 0.000 0.472 44 Q N 1.394 121.219 119.800 0.043 0.000 2.227 44 Q HA 0.203 4.543 4.340 -0.000 0.000 0.245 44 Q C -0.528 175.555 176.000 0.138 0.000 0.926 44 Q CA -0.854 54.988 55.803 0.065 0.000 0.895 44 Q CB 1.060 29.825 28.738 0.045 0.000 1.230 44 Q HN 0.483 nan 8.270 nan 0.000 0.450 45 D N 0.651 121.129 120.400 0.129 0.000 2.357 45 D HA 0.250 4.890 4.640 -0.000 0.000 0.242 45 D C -0.592 175.865 176.300 0.261 0.000 1.153 45 D CA 0.492 54.587 54.000 0.157 0.000 0.918 45 D CB 0.508 41.346 40.800 0.063 0.000 1.181 45 D HN 0.444 nan 8.370 nan 0.000 0.435 46 Y N -2.578 117.723 120.300 0.002 0.000 2.871 46 Y HA 0.631 5.181 4.550 -0.000 0.000 0.331 46 Y C -0.489 175.413 175.900 0.003 0.000 1.378 46 Y CA -1.067 57.035 58.100 0.003 0.000 1.079 46 Y CB 1.103 39.565 38.460 0.004 0.000 1.441 46 Y HN 0.617 nan 8.280 nan 0.000 0.446 47 G N 0.563 109.356 108.800 -0.011 0.000 2.329 47 G HA2 0.458 4.418 3.960 -0.000 0.000 0.308 47 G HA3 0.458 4.418 3.960 -0.000 0.000 0.308 47 G C -1.162 173.743 174.900 0.007 0.000 1.587 47 G CA -0.577 44.450 45.100 -0.120 0.000 0.978 47 G HN 1.306 nan 8.290 nan 0.000 0.685 48 S N 0.532 116.234 115.700 0.002 0.000 2.596 48 S HA 0.458 4.928 4.470 -0.000 0.000 0.260 48 S C 0.272 174.877 174.600 0.007 0.000 1.336 48 S CA -0.159 58.053 58.200 0.020 0.000 0.993 48 S CB 1.263 64.472 63.200 0.014 0.000 0.923 48 S HN 0.823 nan 8.310 nan 0.000 0.567 49 D N 0.523 120.936 120.400 0.022 0.000 2.458 49 D HA 0.013 4.653 4.640 -0.000 0.000 0.243 49 D C 1.162 177.463 176.300 0.001 0.000 1.146 49 D CA 0.017 54.036 54.000 0.031 0.000 0.877 49 D CB 0.611 41.445 40.800 0.057 0.000 1.176 49 D HN 0.553 nan 8.370 nan 0.000 0.461 50 E N 3.002 123.187 120.200 -0.025 0.000 2.130 50 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 50 E C 0.985 177.418 176.600 -0.278 0.000 0.998 50 E CA 1.315 57.618 56.400 -0.161 0.000 0.806 50 E CB -0.096 29.478 29.700 -0.209 0.000 0.738 50 E HN 0.672 nan 8.360 nan 0.000 0.459 51 Y N -0.167 120.130 120.300 -0.005 0.000 2.485 51 Y HA 0.312 4.862 4.550 -0.000 0.000 0.260 51 Y C 0.738 176.635 175.900 -0.005 0.000 1.173 51 Y CA -0.306 57.790 58.100 -0.006 0.000 1.252 51 Y CB 0.509 38.966 38.460 -0.005 0.000 1.123 51 Y HN -0.143 nan 8.280 nan 0.000 0.524 52 A N 0.512 123.391 122.820 0.099 0.000 2.545 52 A HA 0.364 4.684 4.320 -0.000 0.000 0.253 52 A C 1.617 179.230 177.584 0.048 0.000 1.074 52 A CA 1.093 53.169 52.037 0.066 0.000 0.760 52 A CB -0.856 18.167 19.000 0.038 0.000 1.005 52 A HN 0.908 nan 8.150 nan 0.000 0.506 53 G N 1.316 110.146 108.800 0.050 0.000 2.225 53 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 53 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 53 G C 0.643 175.570 174.900 0.045 0.000 0.988 53 G CA 0.553 45.673 45.100 0.035 0.000 0.625 53 G HN 0.859 nan 8.290 nan 0.000 0.527 54 L N -0.170 121.103 121.223 0.083 0.000 2.585 54 L HA 0.303 4.643 4.340 -0.000 0.000 0.226 54 L C 1.648 178.579 176.870 0.102 0.000 1.113 54 L CA -0.159 54.745 54.840 0.107 0.000 0.876 54 L CB 0.205 42.373 42.059 0.181 0.000 1.072 54 L HN 0.068 nan 8.230 nan 0.000 0.468 55 R N 0.633 121.178 120.500 0.075 0.000 3.688 55 R HA 0.178 4.518 4.340 -0.000 0.000 0.194 55 R C -0.203 176.102 176.300 0.009 0.000 1.677 55 R CA 0.162 56.276 56.100 0.024 0.000 1.351 55 R CB -0.069 30.236 30.300 0.010 0.000 1.338 55 R HN -0.063 nan 8.270 nan 0.000 0.731 56 T N -0.242 114.317 114.554 0.008 0.000 2.907 56 T HA 0.246 4.596 4.350 -0.000 0.000 0.344 56 T C -2.415 172.280 174.700 -0.008 0.000 1.675 56 T CA -1.109 60.990 62.100 -0.002 0.000 1.076 56 T CB 1.526 70.396 68.868 0.003 0.000 1.483 56 T HN 0.205 nan 8.240 nan 0.000 0.487 57 P HA 0.402 nan 4.420 nan 0.000 0.268 57 P C 0.388 177.662 177.300 -0.044 0.000 1.329 57 P CA -0.106 62.976 63.100 -0.029 0.000 0.899 57 P CB -0.249 31.432 31.700 -0.033 0.000 1.378 58 A N 0.902 123.700 122.820 -0.038 0.000 2.632 58 A HA -0.072 4.248 4.320 -0.000 0.000 0.231 58 A C 0.330 177.866 177.584 -0.080 0.000 1.027 58 A CA 0.870 52.876 52.037 -0.052 0.000 0.759 58 A CB -0.215 18.771 19.000 -0.024 0.000 0.939 58 A HN 0.307 nan 8.150 nan 0.000 0.505 59 E N 0.295 120.411 120.200 -0.140 0.000 2.393 59 E HA 0.451 4.801 4.350 -0.000 0.000 0.273 59 E C -0.950 175.522 176.600 -0.214 0.000 0.918 59 E CA -0.668 55.627 56.400 -0.175 0.000 0.773 59 E CB 2.129 31.689 29.700 -0.232 0.000 1.275 59 E HN 0.628 nan 8.360 nan 0.000 0.451 60 S N 0.988 116.598 115.700 -0.149 0.000 2.499 60 S HA 0.222 4.692 4.470 -0.000 0.000 0.279 60 S C 0.359 174.875 174.600 -0.138 0.000 1.219 60 S CA -0.392 57.762 58.200 -0.077 0.000 1.062 60 S CB 0.154 63.350 63.200 -0.006 0.000 0.978 60 S HN 0.470 nan 8.310 nan 0.000 0.489 61 F N 4.151 124.072 119.950 -0.049 0.000 2.502 61 F HA 0.215 4.742 4.527 -0.000 0.000 0.298 61 F C 1.905 177.623 175.800 -0.137 0.000 1.111 61 F CA 1.046 59.005 58.000 -0.067 0.000 1.445 61 F CB -0.480 38.496 39.000 -0.039 0.000 1.081 61 F HN 0.989 nan 8.300 nan 0.000 0.558 62 G N -0.261 108.479 108.800 -0.101 0.000 2.681 62 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 62 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 62 G C -0.222 174.430 174.900 -0.412 0.000 1.353 62 G CA -0.606 44.213 45.100 -0.468 0.000 0.872 62 G HN 0.168 nan 8.290 nan 0.000 0.557 63 S N 0.150 115.635 115.700 -0.357 0.000 2.579 63 S HA 0.536 5.006 4.470 -0.000 0.000 0.275 63 S C 1.418 176.029 174.600 0.019 0.000 1.345 63 S CA 1.457 59.668 58.200 0.019 0.000 1.031 63 S CB 1.144 64.406 63.200 0.103 0.000 0.892 63 S HN 2.533 nan 8.310 nan 0.000 0.529 64 G N 1.732 110.561 108.800 0.047 0.000 2.705 64 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.193 64 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.193 64 G C 0.419 175.319 174.900 -0.001 0.000 1.015 64 G CA -0.099 45.013 45.100 0.020 0.000 0.743 64 G HN 0.707 nan 8.290 nan 0.000 0.476 65 R N 0.665 121.159 120.500 -0.010 0.000 2.613 65 R HA 0.531 4.871 4.340 -0.000 0.000 0.361 65 R C 1.257 177.540 176.300 -0.027 0.000 1.072 65 R CA 0.528 56.600 56.100 -0.047 0.000 1.089 65 R CB 0.338 30.562 30.300 -0.127 0.000 1.343 65 R HN 1.472 nan 8.270 nan 0.000 0.571 66 G N 1.264 110.068 108.800 0.007 0.000 2.246 66 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.273 66 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.273 66 G C -0.489 174.422 174.900 0.019 0.000 1.055 66 G CA 0.320 45.427 45.100 0.013 0.000 0.851 66 G HN 0.516 nan 8.290 nan 0.000 0.500 67 Q N -1.123 118.706 119.800 0.048 0.000 2.421 67 Q HA 0.716 5.056 4.340 -0.000 0.000 0.280 67 Q C 0.219 176.295 176.000 0.126 0.000 1.085 67 Q CA -0.357 55.484 55.803 0.063 0.000 0.807 67 Q CB 2.027 30.793 28.738 0.046 0.000 1.405 67 Q HN 0.934 nan 8.270 nan 0.000 0.419 68 A N 1.127 124.005 122.820 0.096 0.000 2.462 68 A HA 0.112 4.432 4.320 -0.000 0.000 0.243 68 A C -0.710 176.999 177.584 0.209 0.000 1.076 68 A CA 0.035 52.128 52.037 0.092 0.000 0.773 68 A CB -0.127 18.895 19.000 0.037 0.000 1.010 68 A HN 0.801 nan 8.150 nan 0.000 0.493 69 H N 1.390 120.486 119.070 0.043 0.000 3.629 69 H HA 0.271 4.827 4.556 -0.000 0.000 0.245 69 H C -0.639 174.713 175.328 0.041 0.000 1.599 69 H CA -0.419 55.659 56.048 0.050 0.000 1.557 69 H CB -0.395 29.387 29.762 0.035 0.000 1.823 69 H HN 0.293 nan 8.280 nan 0.000 0.614 70 V N 4.340 124.353 119.914 0.165 0.000 2.604 70 V HA 0.205 4.325 4.120 -0.000 0.000 0.305 70 V C -2.100 174.043 176.094 0.082 0.000 1.043 70 V CA -2.365 59.995 62.300 0.100 0.000 0.888 70 V CB 2.060 33.931 31.823 0.080 0.000 0.995 70 V HN 0.460 nan 8.190 nan 0.000 0.429 71 P HA 0.272 nan 4.420 nan 0.000 0.267 71 P C -0.717 176.597 177.300 0.023 0.000 1.205 71 P CA 0.119 63.222 63.100 0.007 0.000 0.765 71 P CB 0.439 32.136 31.700 -0.005 0.000 0.828 72 K N 2.177 122.582 120.400 0.009 0.000 2.480 72 K HA 0.756 5.076 4.320 -0.000 0.000 0.258 72 K C -1.422 175.185 176.600 0.012 0.000 0.990 72 K CA -0.961 55.358 56.287 0.053 0.000 0.857 72 K CB 2.071 34.673 32.500 0.170 0.000 1.384 72 K HN 0.178 nan 8.250 nan 0.000 0.446 73 L N 1.611 122.858 121.223 0.040 0.000 2.543 73 L HA 0.287 4.627 4.340 -0.000 0.000 0.265 73 L C -1.231 175.668 176.870 0.049 0.000 0.945 73 L CA 0.127 54.981 54.840 0.023 0.000 0.869 73 L CB 1.676 43.735 42.059 0.000 0.000 1.294 73 L HN 0.691 nan 8.230 nan 0.000 0.405 74 D N 4.012 124.450 120.400 0.062 0.000 2.911 74 D HA -0.195 4.445 4.640 -0.000 0.000 0.227 74 D C 1.065 177.408 176.300 0.071 0.000 1.164 74 D CA 1.784 55.820 54.000 0.060 0.000 0.782 74 D CB -1.006 39.816 40.800 0.036 0.000 1.094 74 D HN 1.284 nan 8.370 nan 0.000 0.425 75 G N -0.590 108.276 108.800 0.110 0.000 2.199 75 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.254 75 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.254 75 G C 0.303 175.250 174.900 0.078 0.000 0.982 75 G CA 0.397 45.556 45.100 0.098 0.000 0.632 75 G HN 0.490 nan 8.290 nan 0.000 0.529 76 R N 0.690 121.229 120.500 0.066 0.000 2.407 76 R HA 0.699 5.039 4.340 -0.000 0.000 0.303 76 R C 0.620 176.952 176.300 0.053 0.000 0.981 76 R CA -0.024 56.106 56.100 0.050 0.000 0.905 76 R CB 1.548 31.868 30.300 0.034 0.000 1.099 76 R HN 0.463 nan 8.270 nan 0.000 0.459 77 A N 3.144 125.993 122.820 0.049 0.000 2.406 77 A HA 0.372 4.692 4.320 -0.000 0.000 0.243 77 A C 0.140 177.742 177.584 0.030 0.000 1.082 77 A CA 0.271 52.335 52.037 0.045 0.000 0.786 77 A CB 0.469 19.494 19.000 0.042 0.000 1.029 77 A HN 0.812 nan 8.150 nan 0.000 0.495 78 R N -1.291 119.223 120.500 0.024 0.000 2.756 78 R HA 0.513 4.853 4.340 -0.000 0.000 0.273 78 R C 0.793 177.100 176.300 0.011 0.000 1.030 78 R CA -0.252 55.857 56.100 0.016 0.000 0.887 78 R CB 0.934 31.242 30.300 0.014 0.000 1.274 78 R HN 0.977 nan 8.270 nan 0.000 0.461 79 R N -0.420 120.086 120.500 0.010 0.000 1.227 79 R HA -0.235 4.105 4.340 -0.000 0.000 0.022 79 R C -0.059 176.240 176.300 -0.001 0.000 0.961 79 R CA 2.152 58.257 56.100 0.007 0.000 1.953 79 R CB -2.010 28.294 30.300 0.007 0.000 0.169 79 R HN 0.453 nan 8.270 nan 0.000 0.722 80 V N 0.104 120.016 119.914 -0.002 0.000 2.790 80 V HA -0.023 4.097 4.120 -0.000 0.000 0.304 80 V C -1.490 174.595 176.094 -0.014 0.000 1.142 80 V CA 0.197 62.492 62.300 -0.009 0.000 1.282 80 V CB 0.408 32.230 31.823 -0.000 0.000 0.877 80 V HN 0.401 nan 8.190 nan 0.000 0.504 81 P HA -0.197 nan 4.420 nan 0.000 0.217 81 P C 1.516 178.803 177.300 -0.021 0.000 1.148 81 P CA 1.823 64.901 63.100 -0.036 0.000 0.834 81 P CB -0.045 31.617 31.700 -0.064 0.000 0.783 82 Q N -0.914 118.878 119.800 -0.014 0.000 2.365 82 Q HA 0.161 4.501 4.340 -0.000 0.000 0.203 82 Q C 0.207 176.207 176.000 0.001 0.000 0.929 82 Q CA 0.192 55.992 55.803 -0.006 0.000 0.948 82 Q CB -0.181 28.555 28.738 -0.003 0.000 1.043 82 Q HN 0.042 nan 8.270 nan 0.000 0.505 83 A N 0.808 123.629 122.820 0.002 0.000 2.317 83 A HA 0.553 4.873 4.320 -0.000 0.000 0.327 83 A C -0.219 177.369 177.584 0.007 0.000 1.178 83 A CA -0.674 51.368 52.037 0.008 0.000 0.817 83 A CB 1.415 20.423 19.000 0.013 0.000 1.189 83 A HN 0.105 nan 8.150 nan 0.000 0.489 84 V N 3.922 123.842 119.914 0.010 0.000 2.694 84 V HA 0.075 4.195 4.120 -0.000 0.000 0.306 84 V C 0.686 176.786 176.094 0.011 0.000 1.054 84 V CA 0.673 62.979 62.300 0.009 0.000 1.161 84 V CB 0.199 32.028 31.823 0.011 0.000 0.916 84 V HN 1.045 nan 8.190 nan 0.000 0.490 85 K N 0.858 121.264 120.400 0.010 0.000 3.553 85 K HA -0.141 4.179 4.320 -0.000 0.000 0.303 85 K C 0.612 177.219 176.600 0.011 0.000 1.327 85 K CA 1.171 57.465 56.287 0.012 0.000 0.983 85 K CB -1.946 30.562 32.500 0.013 0.000 1.275 85 K HN 1.049 nan 8.250 nan 0.000 0.453 86 G N 1.443 110.247 108.800 0.007 0.000 2.572 86 G HA2 0.383 4.343 3.960 -0.000 0.000 0.261 86 G HA3 0.383 4.343 3.960 -0.000 0.000 0.261 86 G C 0.355 175.254 174.900 -0.003 0.000 1.197 86 G CA -0.192 44.909 45.100 0.002 0.000 0.870 86 G HN 0.346 nan 8.290 nan 0.000 0.548 87 R N -0.944 119.550 120.500 -0.009 0.000 2.861 87 R HA 0.280 4.620 4.340 -0.000 0.000 0.268 87 R C 0.106 176.387 176.300 -0.031 0.000 1.027 87 R CA -0.044 56.045 56.100 -0.018 0.000 1.163 87 R CB 0.202 30.483 30.300 -0.031 0.000 1.060 87 R HN 0.302 nan 8.270 nan 0.000 0.483 88 S N 0.540 116.219 115.700 -0.035 0.000 2.399 88 S HA 0.318 4.788 4.470 -0.000 0.000 0.301 88 S C 1.279 175.831 174.600 -0.080 0.000 1.093 88 S CA -0.014 58.162 58.200 -0.039 0.000 1.077 88 S CB 0.844 64.034 63.200 -0.016 0.000 0.980 88 S HN 0.726 nan 8.310 nan 0.000 0.494 89 A N 4.741 127.486 122.820 -0.126 0.000 1.883 89 A HA -0.171 4.149 4.320 -0.000 0.000 0.222 89 A C 0.838 178.178 177.584 -0.407 0.000 1.339 89 A CA 1.719 53.583 52.037 -0.288 0.000 0.692 89 A CB -0.706 18.104 19.000 -0.316 0.000 0.845 89 A HN 0.922 nan 8.150 nan 0.000 0.467 90 H N -0.838 118.220 119.070 -0.021 0.000 2.569 90 H HA 0.384 4.940 4.556 -0.000 0.000 0.247 90 H C -2.517 172.793 175.328 -0.029 0.000 1.346 90 H CA -1.644 54.387 56.048 -0.028 0.000 1.502 90 H CB 0.289 30.037 29.762 -0.023 0.000 1.512 90 H HN 0.515 nan 8.280 nan 0.000 0.502 91 P HA 0.362 nan 4.420 nan 0.000 0.284 91 P C -2.746 174.537 177.300 -0.029 0.000 1.292 91 P CA -1.808 61.300 63.100 0.012 0.000 0.800 91 P CB 0.781 32.476 31.700 -0.009 0.000 1.188 92 P HA 0.276 nan 4.420 nan 0.000 0.271 92 P C -0.613 176.547 177.300 -0.233 0.000 1.218 92 P CA 0.168 63.135 63.100 -0.223 0.000 0.780 92 P CB 0.376 31.883 31.700 -0.322 0.000 0.901 93 K N 0.855 121.092 120.400 -0.273 0.000 2.426 93 K HA 0.353 4.673 4.320 -0.000 0.000 0.251 93 K C 0.735 177.210 176.600 -0.210 0.000 0.941 93 K CA -0.651 55.523 56.287 -0.189 0.000 0.808 93 K CB 1.470 33.900 32.500 -0.117 0.000 1.265 93 K HN 0.160 nan 8.250 nan 0.000 0.432 94 T N 1.497 115.969 114.554 -0.136 0.000 2.777 94 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 94 T C 1.033 175.692 174.700 -0.068 0.000 1.040 94 T CA 1.613 63.658 62.100 -0.092 0.000 1.141 94 T CB -0.064 68.777 68.868 -0.044 0.000 0.868 94 T HN 0.573 nan 8.240 nan 0.000 0.444 95 E N 1.386 121.549 120.200 -0.061 0.000 2.219 95 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 95 E C 1.016 177.588 176.600 -0.046 0.000 0.998 95 E CA 0.717 57.090 56.400 -0.045 0.000 0.818 95 E CB -0.251 29.424 29.700 -0.043 0.000 0.741 95 E HN 0.459 nan 8.360 nan 0.000 0.477 96 K N 1.909 122.269 120.400 -0.067 0.000 2.484 96 K HA -0.074 4.246 4.320 -0.000 0.000 0.280 96 K C -0.489 176.090 176.600 -0.035 0.000 1.013 96 K CA -0.059 56.193 56.287 -0.059 0.000 1.029 96 K CB 0.440 32.887 32.500 -0.088 0.000 0.902 96 K HN -0.167 nan 8.250 nan 0.000 0.481 97 D N 4.083 124.470 120.400 -0.022 0.000 2.365 97 D HA 0.103 4.743 4.640 -0.000 0.000 0.237 97 D C -0.210 176.090 176.300 0.002 0.000 1.190 97 D CA -0.252 53.743 54.000 -0.007 0.000 0.867 97 D CB 0.693 41.489 40.800 -0.007 0.000 1.050 97 D HN 0.479 nan 8.370 nan 0.000 0.491 98 R N 1.450 121.958 120.500 0.015 0.000 2.391 98 R HA 0.147 4.487 4.340 -0.000 0.000 0.249 98 R C 0.732 177.047 176.300 0.024 0.000 0.957 98 R CA -0.295 55.822 56.100 0.029 0.000 1.093 98 R CB 0.161 30.497 30.300 0.060 0.000 1.156 98 R HN 0.358 nan 8.270 nan 0.000 0.526 99 S N -0.411 115.299 115.700 0.016 0.000 2.693 99 S HA 0.568 5.038 4.470 -0.000 0.000 0.276 99 S C -0.115 174.490 174.600 0.009 0.000 1.192 99 S CA -0.749 57.459 58.200 0.013 0.000 0.994 99 S CB 1.191 64.397 63.200 0.010 0.000 1.012 99 S HN 0.101 nan 8.310 nan 0.000 0.550 100 L N 1.112 122.339 121.223 0.007 0.000 2.408 100 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 100 L C -1.022 175.850 176.870 0.003 0.000 0.986 100 L CA -0.819 54.024 54.840 0.005 0.000 0.820 100 L CB 2.175 44.237 42.059 0.005 0.000 1.303 100 L HN 0.657 nan 8.230 nan 0.000 0.411 101 D N 1.822 122.223 120.400 0.002 0.000 2.340 101 D HA 0.732 5.372 4.640 -0.000 0.000 0.251 101 D C -1.151 175.149 176.300 0.000 0.000 1.080 101 D CA -0.102 53.898 54.000 0.001 0.000 0.971 101 D CB 1.810 42.610 40.800 0.000 0.000 1.137 101 D HN 0.089 nan 8.370 nan 0.000 0.475 102 L N 1.776 122.998 121.223 -0.000 0.000 2.737 102 L HA 0.296 4.636 4.340 -0.000 0.000 0.261 102 L C -1.542 175.327 176.870 -0.001 0.000 0.949 102 L CA -0.558 54.281 54.840 -0.001 0.000 0.952 102 L CB 1.308 43.366 42.059 -0.001 0.000 1.337 102 L HN 0.238 nan 8.230 nan 0.000 0.430 103 N N 3.267 121.966 118.700 -0.002 0.000 2.292 103 N HA -0.024 4.716 4.740 -0.000 0.000 0.258 103 N C 0.807 176.316 175.510 -0.002 0.000 1.261 103 N CA 0.333 53.382 53.050 -0.002 0.000 0.845 103 N CB 0.556 39.042 38.487 -0.002 0.000 1.064 103 N HN 0.561 nan 8.380 nan 0.000 0.471 104 D N 2.404 122.803 120.400 -0.002 0.000 2.133 104 D HA -0.204 4.436 4.640 -0.000 0.000 0.192 104 D C 1.211 177.509 176.300 -0.003 0.000 1.001 104 D CA 1.460 55.459 54.000 -0.002 0.000 0.844 104 D CB 0.181 40.981 40.800 -0.001 0.000 0.944 104 D HN 0.538 nan 8.370 nan 0.000 0.447 105 K N 0.565 120.963 120.400 -0.003 0.000 2.063 105 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 105 K C 2.162 178.759 176.600 -0.006 0.000 1.048 105 K CA 0.898 57.183 56.287 -0.004 0.000 0.928 105 K CB -0.103 32.395 32.500 -0.003 0.000 0.713 105 K HN 0.175 nan 8.250 nan 0.000 0.442 106 E N 0.696 120.893 120.200 -0.005 0.000 2.077 106 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 106 E C 2.203 178.799 176.600 -0.008 0.000 0.989 106 E CA 0.899 57.295 56.400 -0.006 0.000 0.800 106 E CB 0.134 29.831 29.700 -0.005 0.000 0.746 106 E HN 0.152 nan 8.360 nan 0.000 0.452 107 R N 0.327 120.823 120.500 -0.007 0.000 2.075 107 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 107 R C 2.238 178.532 176.300 -0.011 0.000 1.126 107 R CA 1.646 57.741 56.100 -0.008 0.000 0.963 107 R CB -0.004 30.293 30.300 -0.005 0.000 0.858 107 R HN 0.246 nan 8.270 nan 0.000 0.435 108 Q N 0.316 120.110 119.800 -0.010 0.000 2.124 108 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 108 Q C 2.102 178.091 176.000 -0.018 0.000 0.977 108 Q CA 1.176 56.971 55.803 -0.012 0.000 0.850 108 Q CB -0.186 28.547 28.738 -0.009 0.000 0.901 108 Q HN 0.225 nan 8.270 nan 0.000 0.429 109 L N 0.867 122.080 121.223 -0.016 0.000 2.079 109 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 109 L C 2.076 178.930 176.870 -0.025 0.000 1.081 109 L CA 2.117 56.945 54.840 -0.020 0.000 0.752 109 L CB -0.893 41.157 42.059 -0.015 0.000 0.896 109 L HN 0.121 nan 8.230 nan 0.000 0.433 110 A N -1.432 121.375 122.820 -0.022 0.000 2.014 110 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 110 A C 2.209 179.773 177.584 -0.033 0.000 1.163 110 A CA 1.455 53.477 52.037 -0.024 0.000 0.652 110 A CB -0.794 18.196 19.000 -0.017 0.000 0.808 110 A HN 0.308 nan 8.150 nan 0.000 0.449 111 V N 0.126 120.021 119.914 -0.033 0.000 2.270 111 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 111 V C 2.590 178.643 176.094 -0.067 0.000 1.043 111 V CA 2.259 64.534 62.300 -0.040 0.000 1.014 111 V CB -0.864 30.941 31.823 -0.030 0.000 0.645 111 V HN 0.534 nan 8.190 nan 0.000 0.447 112 R N 0.045 120.503 120.500 -0.070 0.000 2.081 112 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 112 R C 2.675 178.904 176.300 -0.118 0.000 1.131 112 R CA 1.636 57.673 56.100 -0.104 0.000 0.960 112 R CB -0.610 29.646 30.300 -0.073 0.000 0.856 112 R HN 0.458 nan 8.270 nan 0.000 0.436 113 S N 0.293 115.947 115.700 -0.076 0.000 2.368 113 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 113 S C 2.047 176.604 174.600 -0.072 0.000 1.029 113 S CA 1.118 59.279 58.200 -0.065 0.000 0.988 113 S CB -0.149 63.028 63.200 -0.038 0.000 0.838 113 S HN 0.452 nan 8.310 nan 0.000 0.462 114 A N 1.036 123.816 122.820 -0.066 0.000 1.972 114 A HA 0.010 4.330 4.320 -0.000 0.000 0.219 114 A C 2.059 179.594 177.584 -0.082 0.000 1.169 114 A CA 1.339 53.342 52.037 -0.056 0.000 0.635 114 A CB -0.668 18.307 19.000 -0.042 0.000 0.810 114 A HN 0.523 nan 8.150 nan 0.000 0.446 115 L N -0.397 120.737 121.223 -0.148 0.000 2.056 115 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 115 L C 2.722 179.355 176.870 -0.395 0.000 1.078 115 L CA 2.021 56.694 54.840 -0.278 0.000 0.749 115 L CB -0.966 40.853 42.059 -0.400 0.000 0.901 115 L HN 0.343 nan 8.230 nan 0.000 0.433 116 A N -0.806 121.834 122.820 -0.300 0.000 1.969 116 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 116 A C 2.365 179.935 177.584 -0.023 0.000 1.169 116 A CA 1.393 53.336 52.037 -0.157 0.000 0.635 116 A CB -0.934 18.013 19.000 -0.088 0.000 0.810 116 A HN 0.486 nan 8.150 nan 0.000 0.445 117 A N -0.738 122.063 122.820 -0.032 0.000 2.125 117 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 117 A C 2.141 179.743 177.584 0.030 0.000 1.156 117 A CA 2.008 54.048 52.037 0.005 0.000 0.671 117 A CB -1.002 17.995 19.000 -0.004 0.000 0.794 117 A HN 0.446 nan 8.150 nan 0.000 0.459 118 T N 0.163 114.747 114.554 0.050 0.000 2.821 118 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 118 T C 2.105 176.890 174.700 0.141 0.000 1.046 118 T CA 1.229 63.394 62.100 0.108 0.000 1.139 118 T CB -0.298 68.719 68.868 0.249 0.000 0.871 118 T HN 0.574 nan 8.240 nan 0.000 0.454 119 A N 1.244 124.192 122.820 0.214 0.000 2.121 119 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 119 A C 1.207 178.841 177.584 0.084 0.000 1.154 119 A CA 0.495 52.630 52.037 0.162 0.000 0.679 119 A CB -0.239 18.898 19.000 0.228 0.000 0.795 119 A HN 0.349 nan 8.150 nan 0.000 0.458 120 D N 0.151 120.596 120.400 0.074 0.000 2.365 120 D HA 0.482 5.122 4.640 -0.000 0.000 0.237 120 D C 1.165 177.508 176.300 0.071 0.000 1.190 120 D CA 0.491 54.528 54.000 0.062 0.000 0.867 120 D CB 1.268 42.099 40.800 0.052 0.000 1.050 120 D HN 0.121 nan 8.370 nan 0.000 0.491 121 A N 4.338 127.212 122.820 0.089 0.000 1.972 121 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 121 A C 1.720 179.411 177.584 0.177 0.000 1.169 121 A CA 1.170 53.300 52.037 0.154 0.000 0.635 121 A CB -0.000 19.091 19.000 0.152 0.000 0.810 121 A HN 0.586 nan 8.150 nan 0.000 0.446 122 D N -0.150 120.316 120.400 0.110 0.000 2.123 122 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 122 D C 2.024 178.383 176.300 0.098 0.000 0.976 122 D CA 0.817 54.875 54.000 0.096 0.000 0.831 122 D CB -0.186 40.650 40.800 0.059 0.000 0.974 122 D HN 0.424 nan 8.370 nan 0.000 0.469 123 L N 0.818 122.089 121.223 0.080 0.000 1.989 123 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 123 L C 2.660 179.585 176.870 0.091 0.000 1.071 123 L CA 0.822 55.703 54.840 0.069 0.000 0.749 123 L CB -0.443 41.645 42.059 0.049 0.000 0.890 123 L HN -0.074 nan 8.230 nan 0.000 0.431 124 V N 0.161 120.126 119.914 0.085 0.000 2.324 124 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 124 V C 2.728 178.940 176.094 0.197 0.000 1.060 124 V CA 1.966 64.304 62.300 0.064 0.000 1.042 124 V CB -1.048 30.715 31.823 -0.100 0.000 0.650 124 V HN 0.539 nan 8.190 nan 0.000 0.450 125 A N -0.365 122.628 122.820 0.289 0.000 1.902 125 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 125 A C 2.035 179.734 177.584 0.192 0.000 1.181 125 A CA 1.945 54.187 52.037 0.341 0.000 0.623 125 A CB -0.554 18.588 19.000 0.237 0.000 0.818 125 A HN 0.558 nan 8.150 nan 0.000 0.443 126 D N -0.661 119.817 120.400 0.131 0.000 2.084 126 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 126 D C 2.024 178.366 176.300 0.070 0.000 0.990 126 D CA 1.286 55.335 54.000 0.082 0.000 0.826 126 D CB -0.421 40.415 40.800 0.061 0.000 0.971 126 D HN 0.471 nan 8.370 nan 0.000 0.453 127 R N -0.068 120.484 120.500 0.087 0.000 2.226 127 R HA -0.191 4.149 4.340 -0.000 0.000 0.246 127 R C 1.292 177.584 176.300 -0.014 0.000 1.161 127 R CA 1.759 57.894 56.100 0.058 0.000 0.997 127 R CB -0.008 30.369 30.300 0.128 0.000 0.870 127 R HN 0.363 nan 8.270 nan 0.000 0.465 128 G N -1.702 107.113 108.800 0.025 0.000 2.428 128 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.199 128 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.199 128 G C -0.450 174.438 174.900 -0.019 0.000 1.005 128 G CA 0.031 45.109 45.100 -0.036 0.000 0.671 128 G HN 0.511 nan 8.290 nan 0.000 0.485 129 H N 1.794 120.883 119.070 0.032 0.000 3.038 129 H HA 0.419 4.975 4.556 -0.000 0.000 0.338 129 H C 0.193 175.645 175.328 0.207 0.000 1.041 129 H CA 0.818 56.880 56.048 0.023 0.000 1.394 129 H CB 0.584 30.251 29.762 -0.158 0.000 1.357 129 H HN 0.115 nan 8.280 nan 0.000 0.600 130 E N 3.197 123.584 120.200 0.313 0.000 2.175 130 E HA 0.391 4.741 4.350 -0.000 0.000 0.278 130 E C -0.621 176.279 176.600 0.500 0.000 0.969 130 E CA -0.450 56.150 56.400 0.333 0.000 0.796 130 E CB 1.176 30.962 29.700 0.145 0.000 1.104 130 E HN 0.587 nan 8.360 nan 0.000 0.395 131 F N -0.748 119.216 119.950 0.023 0.000 3.032 131 F HA 0.380 4.907 4.527 -0.000 0.000 0.331 131 F C -1.505 174.301 175.800 0.009 0.000 1.125 131 F CA -1.127 56.880 58.000 0.012 0.000 0.873 131 F CB 1.347 40.343 39.000 -0.006 0.000 1.374 131 F HN 0.021 nan 8.300 nan 0.000 0.452 132 D N 2.275 122.611 120.400 -0.105 0.000 2.389 132 D HA 0.465 5.105 4.640 -0.000 0.000 0.256 132 D C -1.070 175.178 176.300 -0.087 0.000 1.239 132 D CA -0.197 53.683 54.000 -0.201 0.000 0.925 132 D CB 2.125 42.879 40.800 -0.076 0.000 1.145 132 D HN 0.745 nan 8.370 nan 0.000 0.542 133 R N 1.144 121.554 120.500 -0.149 0.000 2.741 133 R HA 0.169 4.509 4.340 -0.000 0.000 0.276 133 R C -0.988 175.331 176.300 0.032 0.000 1.028 133 R CA -0.378 55.742 56.100 0.034 0.000 0.865 133 R CB 1.493 31.916 30.300 0.205 0.000 1.268 133 R HN 0.025 nan 8.270 nan 0.000 0.475 134 D N 0.071 120.509 120.400 0.064 0.000 2.504 134 D HA 0.068 4.708 4.640 -0.000 0.000 0.276 134 D C -0.552 175.794 176.300 0.077 0.000 1.073 134 D CA 0.375 54.410 54.000 0.059 0.000 0.905 134 D CB 0.697 41.516 40.800 0.031 0.000 1.350 134 D HN 0.414 nan 8.370 nan 0.000 0.496 135 E N 1.085 121.326 120.200 0.068 0.000 2.331 135 E HA 0.466 4.816 4.350 -0.000 0.000 0.272 135 E C -0.624 175.996 176.600 0.034 0.000 1.036 135 E CA -0.261 56.167 56.400 0.046 0.000 0.864 135 E CB 2.705 32.440 29.700 0.058 0.000 1.035 135 E HN -0.222 nan 8.360 nan 0.000 0.408 136 V N 3.406 123.324 119.914 0.006 0.000 3.036 136 V HA 0.241 4.361 4.120 -0.000 0.000 0.280 136 V C -2.541 173.539 176.094 -0.025 0.000 1.497 136 V CA -1.670 60.620 62.300 -0.017 0.000 0.982 136 V CB 2.486 34.308 31.823 -0.002 0.000 1.171 136 V HN 0.606 nan 8.190 nan 0.000 0.444 137 P HA 0.175 nan 4.420 nan 0.000 0.270 137 P C -0.375 176.904 177.300 -0.035 0.000 1.223 137 P CA 0.173 63.294 63.100 0.034 0.000 0.785 137 P CB 0.858 32.719 31.700 0.268 0.000 0.923 138 V N 2.594 122.468 119.914 -0.068 0.000 2.521 138 V HA 0.061 4.181 4.120 -0.000 0.000 0.286 138 V C 0.831 176.882 176.094 -0.072 0.000 1.034 138 V CA -0.004 62.208 62.300 -0.146 0.000 1.045 138 V CB 0.876 32.560 31.823 -0.232 0.000 0.974 138 V HN 0.265 nan 8.190 nan 0.000 0.480 139 V N 5.728 125.609 119.914 -0.054 0.000 2.630 139 V HA 0.678 4.798 4.120 -0.000 0.000 0.305 139 V C -0.085 176.043 176.094 0.055 0.000 1.046 139 V CA -0.404 61.910 62.300 0.022 0.000 0.934 139 V CB 2.059 33.895 31.823 0.021 0.000 1.003 139 V HN 0.626 nan 8.190 nan 0.000 0.451 140 V N 1.775 121.718 119.914 0.048 0.000 3.049 140 V HA 0.467 4.587 4.120 -0.000 0.000 0.309 140 V C -0.045 176.108 176.094 0.099 0.000 1.148 140 V CA -0.774 61.566 62.300 0.066 0.000 0.990 140 V CB 2.724 34.509 31.823 -0.064 0.000 1.039 140 V HN 1.002 nan 8.190 nan 0.000 0.430 141 S N 0.638 116.413 115.700 0.124 0.000 2.560 141 S HA 0.060 4.530 4.470 -0.000 0.000 0.284 141 S C 0.628 175.319 174.600 0.152 0.000 1.327 141 S CA -0.210 58.062 58.200 0.118 0.000 1.055 141 S CB 0.392 63.657 63.200 0.107 0.000 0.868 141 S HN 0.756 nan 8.310 nan 0.000 0.506 142 D N 1.190 121.665 120.400 0.125 0.000 2.389 142 D HA -0.106 4.534 4.640 -0.000 0.000 0.221 142 D C 0.358 176.741 176.300 0.138 0.000 0.974 142 D CA 0.834 54.915 54.000 0.135 0.000 0.923 142 D CB -0.167 40.689 40.800 0.094 0.000 0.892 142 D HN 0.622 nan 8.370 nan 0.000 0.518 143 D N -0.292 120.189 120.400 0.135 0.000 2.363 143 D HA -0.079 4.561 4.640 -0.000 0.000 0.226 143 D C 1.517 177.899 176.300 0.137 0.000 1.020 143 D CA -0.027 54.037 54.000 0.108 0.000 0.892 143 D CB -0.184 40.668 40.800 0.087 0.000 0.900 143 D HN 0.263 nan 8.370 nan 0.000 0.531 144 F N 1.884 121.860 119.950 0.044 0.000 2.206 144 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 144 F C 1.874 177.687 175.800 0.022 0.000 1.090 144 F CA 0.975 59.000 58.000 0.042 0.000 1.323 144 F CB 0.095 39.138 39.000 0.071 0.000 1.028 144 F HN -0.179 nan 8.300 nan 0.000 0.492 145 E N 0.018 120.236 120.200 0.031 0.000 2.501 145 E HA -0.184 4.166 4.350 -0.000 0.000 0.203 145 E C 0.882 177.401 176.600 -0.134 0.000 1.072 145 E CA 0.857 57.211 56.400 -0.075 0.000 0.885 145 E CB -0.185 29.541 29.700 0.043 0.000 0.813 145 E HN 0.579 nan 8.360 nan 0.000 0.556 146 D N -0.313 120.008 120.400 -0.132 0.000 2.423 146 D HA 0.068 4.708 4.640 -0.000 0.000 0.212 146 D C 0.841 177.052 176.300 -0.150 0.000 1.060 146 D CA -0.013 53.923 54.000 -0.107 0.000 0.872 146 D CB 0.523 41.294 40.800 -0.048 0.000 1.012 146 D HN 0.098 nan 8.370 nan 0.000 0.503 147 L N 0.966 122.055 121.223 -0.223 0.000 2.536 147 L HA -0.100 4.240 4.340 -0.000 0.000 0.294 147 L C 1.487 178.233 176.870 -0.208 0.000 1.257 147 L CA 0.015 54.725 54.840 -0.217 0.000 0.850 147 L CB 0.793 42.661 42.059 -0.320 0.000 1.105 147 L HN -0.162 nan 8.230 nan 0.000 0.517 148 V N -0.790 119.037 119.914 -0.146 0.000 3.103 148 V HA 0.092 4.212 4.120 -0.000 0.000 0.229 148 V C 0.475 176.503 176.094 -0.110 0.000 1.304 148 V CA 0.222 62.448 62.300 -0.123 0.000 1.298 148 V CB 0.341 32.114 31.823 -0.084 0.000 1.093 148 V HN 0.581 nan 8.190 nan 0.000 0.489 149 K N 1.280 121.628 120.400 -0.087 0.000 2.298 149 K HA 0.287 4.607 4.320 -0.000 0.000 0.280 149 K C 1.091 177.645 176.600 -0.077 0.000 1.032 149 K CA 0.156 56.402 56.287 -0.069 0.000 0.958 149 K CB 1.212 33.684 32.500 -0.046 0.000 0.978 149 K HN 0.154 nan 8.250 nan 0.000 0.472 150 T N 2.431 116.943 114.554 -0.069 0.000 2.674 150 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 150 T C 1.679 176.360 174.700 -0.033 0.000 1.039 150 T CA 1.226 63.286 62.100 -0.066 0.000 1.150 150 T CB 0.077 68.915 68.868 -0.049 0.000 0.864 150 T HN 0.453 nan 8.240 nan 0.000 0.427 151 Q N 0.879 120.666 119.800 -0.021 0.000 2.156 151 Q HA -0.231 4.109 4.340 -0.000 0.000 0.211 151 Q C 2.260 178.256 176.000 -0.007 0.000 0.995 151 Q CA 1.683 57.480 55.803 -0.010 0.000 0.877 151 Q CB -0.378 28.352 28.738 -0.013 0.000 0.920 151 Q HN 0.667 nan 8.270 nan 0.000 0.416 152 E N -0.225 119.967 120.200 -0.013 0.000 2.033 152 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 152 E C 2.107 178.726 176.600 0.031 0.000 1.011 152 E CA 1.625 58.026 56.400 0.001 0.000 0.815 152 E CB -0.063 29.629 29.700 -0.014 0.000 0.755 152 E HN 0.143 nan 8.360 nan 0.000 0.451 153 V N 0.991 120.923 119.914 0.030 0.000 2.546 153 V HA -0.252 3.868 4.120 -0.000 0.000 0.254 153 V C 2.296 178.462 176.094 0.121 0.000 1.076 153 V CA 1.281 63.644 62.300 0.105 0.000 1.087 153 V CB -0.584 31.264 31.823 0.042 0.000 0.674 153 V HN 0.136 nan 8.190 nan 0.000 0.470 154 V N -0.228 119.729 119.914 0.071 0.000 2.261 154 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 154 V C 2.561 178.651 176.094 -0.007 0.000 1.047 154 V CA 2.369 64.704 62.300 0.059 0.000 1.015 154 V CB -0.745 31.079 31.823 0.001 0.000 0.642 154 V HN 0.561 nan 8.190 nan 0.000 0.446 155 S N 0.218 115.912 115.700 -0.010 0.000 2.353 155 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 155 S C 1.938 176.558 174.600 0.032 0.000 1.035 155 S CA 1.908 60.101 58.200 -0.013 0.000 1.025 155 S CB -0.555 62.645 63.200 0.000 0.000 0.902 155 S HN 0.453 nan 8.310 nan 0.000 0.440 156 L N 1.925 123.194 121.223 0.075 0.000 2.043 156 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 156 L C 1.893 178.823 176.870 0.100 0.000 1.075 156 L CA 1.706 56.610 54.840 0.106 0.000 0.752 156 L CB -0.803 41.357 42.059 0.168 0.000 0.891 156 L HN 0.316 nan 8.230 nan 0.000 0.432 157 L N -0.915 120.385 121.223 0.128 0.000 2.156 157 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 157 L C 2.460 179.404 176.870 0.123 0.000 1.095 157 L CA 1.125 56.054 54.840 0.148 0.000 0.770 157 L CB -0.453 41.760 42.059 0.257 0.000 0.914 157 L HN 0.371 nan 8.230 nan 0.000 0.439 158 E N 0.205 120.442 120.200 0.061 0.000 2.152 158 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 158 E C 2.170 178.796 176.600 0.043 0.000 0.983 158 E CA 0.923 57.339 56.400 0.027 0.000 0.818 158 E CB -0.083 29.565 29.700 -0.087 0.000 0.758 158 E HN 0.456 nan 8.360 nan 0.000 0.467 159 A N 0.640 123.487 122.820 0.045 0.000 2.168 159 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 159 A C 1.836 179.454 177.584 0.058 0.000 1.152 159 A CA 0.645 52.715 52.037 0.055 0.000 0.716 159 A CB -0.096 18.944 19.000 0.066 0.000 0.794 159 A HN 0.140 nan 8.150 nan 0.000 0.465 160 L N -1.449 119.796 121.223 0.038 0.000 2.693 160 L HA 0.130 4.470 4.340 -0.000 0.000 0.235 160 L C -0.057 176.823 176.870 0.017 0.000 1.127 160 L CA 0.101 54.931 54.840 -0.016 0.000 0.914 160 L CB 0.065 42.069 42.059 -0.091 0.000 1.193 160 L HN 0.286 nan 8.230 nan 0.000 0.502 161 D N -1.270 119.167 120.400 0.061 0.000 3.028 161 D HA -0.171 4.469 4.640 -0.000 0.000 0.207 161 D C 1.218 177.597 176.300 0.131 0.000 1.100 161 D CA 0.941 54.992 54.000 0.085 0.000 0.995 161 D CB -1.108 39.729 40.800 0.062 0.000 1.108 161 D HN 0.166 nan 8.370 nan 0.000 0.421 162 V N 0.020 120.006 119.914 0.121 0.000 3.406 162 V HA -0.097 4.023 4.120 -0.000 0.000 0.263 162 V C 2.074 178.251 176.094 0.139 0.000 1.172 162 V CA 1.343 63.715 62.300 0.120 0.000 1.140 162 V CB -0.174 31.659 31.823 0.016 0.000 0.784 162 V HN 0.292 nan 8.190 nan 0.000 0.467 163 H N 1.644 120.759 119.070 0.074 0.000 2.457 163 H HA -0.158 4.398 4.556 -0.000 0.000 0.297 163 H C 2.151 177.528 175.328 0.081 0.000 1.092 163 H CA 1.583 57.678 56.048 0.079 0.000 1.309 163 H CB -0.023 29.780 29.762 0.069 0.000 1.382 163 H HN 0.374 nan 8.280 nan 0.000 0.535 164 A N 0.267 123.134 122.820 0.078 0.000 1.958 164 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 164 A C 2.214 179.788 177.584 -0.017 0.000 1.178 164 A CA 2.121 54.176 52.037 0.031 0.000 0.642 164 A CB -0.806 18.252 19.000 0.097 0.000 0.816 164 A HN 0.641 nan 8.150 nan 0.000 0.453 165 D N -0.437 119.975 120.400 0.021 0.000 2.178 165 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 165 D C 1.619 177.895 176.300 -0.040 0.000 0.980 165 D CA 1.174 55.191 54.000 0.029 0.000 0.842 165 D CB -0.188 40.649 40.800 0.061 0.000 0.948 165 D HN 0.527 nan 8.370 nan 0.000 0.472 166 I N 0.084 120.571 120.570 -0.138 0.000 2.617 166 I HA -0.120 4.050 4.170 -0.000 0.000 0.256 166 I C 1.281 177.289 176.117 -0.183 0.000 1.167 166 I CA 0.550 61.752 61.300 -0.163 0.000 1.469 166 I CB -0.086 37.780 38.000 -0.223 0.000 1.098 166 I HN -0.051 nan 8.210 nan 0.000 0.436 167 D N 0.683 120.946 120.400 -0.228 0.000 2.269 167 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 167 D C 2.147 178.416 176.300 -0.051 0.000 0.963 167 D CA 0.710 54.642 54.000 -0.114 0.000 0.864 167 D CB -0.087 40.674 40.800 -0.066 0.000 0.936 167 D HN 0.255 nan 8.370 nan 0.000 0.505 168 R N 0.672 121.144 120.500 -0.047 0.000 2.062 168 R HA 0.021 4.361 4.340 -0.000 0.000 0.229 168 R C 1.704 177.988 176.300 -0.027 0.000 1.128 168 R CA 1.273 57.358 56.100 -0.025 0.000 0.960 168 R CB -0.043 30.246 30.300 -0.018 0.000 0.855 168 R HN 0.020 nan 8.270 nan 0.000 0.432 169 A N 0.302 123.103 122.820 -0.031 0.000 2.259 169 A HA -0.023 4.297 4.320 -0.000 0.000 0.208 169 A C 0.464 178.039 177.584 -0.016 0.000 1.201 169 A CA 0.376 52.401 52.037 -0.021 0.000 0.824 169 A CB -0.021 18.971 19.000 -0.013 0.000 0.838 169 A HN 0.309 nan 8.150 nan 0.000 0.485 170 D N 1.337 121.726 120.400 -0.019 0.000 3.134 170 D HA 0.185 4.825 4.640 -0.000 0.000 0.248 170 D C -0.565 175.731 176.300 -0.006 0.000 1.273 170 D CA 0.191 54.184 54.000 -0.012 0.000 0.904 170 D CB -0.474 40.320 40.800 -0.010 0.000 1.089 170 D HN 0.543 nan 8.370 nan 0.000 0.478 171 E N -0.111 120.087 120.200 -0.004 0.000 2.367 171 E HA 0.159 4.509 4.350 -0.000 0.000 0.292 171 E C -0.506 176.104 176.600 0.017 0.000 0.900 171 E CA -0.695 55.709 56.400 0.006 0.000 0.807 171 E CB 1.144 30.849 29.700 0.009 0.000 1.337 171 E HN 0.147 nan 8.360 nan 0.000 0.394 172 T N 0.159 114.729 114.554 0.026 0.000 2.904 172 T HA 0.342 4.692 4.350 -0.000 0.000 0.290 172 T C 0.031 174.802 174.700 0.118 0.000 1.018 172 T CA -0.753 61.389 62.100 0.071 0.000 1.075 172 T CB 1.693 70.593 68.868 0.055 0.000 0.986 172 T HN 0.331 nan 8.240 nan 0.000 0.523 173 K N 1.984 122.467 120.400 0.138 0.000 2.244 173 K HA 0.452 4.772 4.320 -0.000 0.000 0.260 173 K C -0.910 175.746 176.600 0.094 0.000 0.951 173 K CA -0.884 55.459 56.287 0.093 0.000 0.826 173 K CB 1.092 33.620 32.500 0.047 0.000 1.108 173 K HN 0.691 nan 8.250 nan 0.000 0.433 174 I N 5.481 126.067 120.570 0.026 0.000 2.282 174 I HA 0.103 4.273 4.170 -0.000 0.000 0.290 174 I C 0.143 176.203 176.117 -0.094 0.000 1.090 174 I CA -0.497 60.735 61.300 -0.114 0.000 1.231 174 I CB 0.673 38.594 38.000 -0.131 0.000 1.434 174 I HN 0.552 nan 8.210 nan 0.000 0.487 175 K N 3.914 124.258 120.400 -0.094 0.000 2.542 175 K HA 0.151 4.471 4.320 -0.000 0.000 0.276 175 K C 0.293 176.853 176.600 -0.068 0.000 0.963 175 K CA -0.070 56.178 56.287 -0.065 0.000 0.975 175 K CB 0.453 32.917 32.500 -0.059 0.000 0.901 175 K HN 0.656 nan 8.250 nan 0.000 0.506 176 A N 1.462 124.254 122.820 -0.046 0.000 2.301 176 A HA 0.682 5.002 4.320 -0.000 0.000 0.312 176 A C 0.278 177.838 177.584 -0.040 0.000 1.182 176 A CA 0.302 52.315 52.037 -0.041 0.000 0.826 176 A CB 0.677 19.660 19.000 -0.029 0.000 1.134 176 A HN 0.814 nan 8.150 nan 0.000 0.501 177 G N 0.652 109.428 108.800 -0.040 0.000 2.555 177 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 177 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 177 G C 0.079 174.953 174.900 -0.043 0.000 1.275 177 G CA -0.126 44.952 45.100 -0.036 0.000 0.871 177 G HN 0.764 nan 8.290 nan 0.000 0.603 178 Q N 0.077 119.855 119.800 -0.037 0.000 2.561 178 Q HA 0.006 4.346 4.340 -0.000 0.000 0.217 178 Q C 2.566 178.540 176.000 -0.043 0.000 0.980 178 Q CA 1.105 56.886 55.803 -0.038 0.000 0.927 178 Q CB -0.186 28.533 28.738 -0.030 0.000 0.980 178 Q HN 0.989 nan 8.270 nan 0.000 0.525 179 G N 1.629 110.401 108.800 -0.046 0.000 2.513 179 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.219 179 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.219 179 G C 1.558 176.427 174.900 -0.051 0.000 1.160 179 G CA 1.413 46.485 45.100 -0.047 0.000 0.767 179 G HN 0.541 nan 8.290 nan 0.000 0.571 180 S N 1.805 117.464 115.700 -0.068 0.000 2.380 180 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 180 S C 2.597 177.165 174.600 -0.054 0.000 1.050 180 S CA 2.306 60.456 58.200 -0.082 0.000 1.100 180 S CB -1.075 62.061 63.200 -0.107 0.000 0.984 180 S HN 1.089 nan 8.310 nan 0.000 0.434 181 A N 1.707 124.500 122.820 -0.045 0.000 2.204 181 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 181 A C 2.174 179.743 177.584 -0.025 0.000 1.165 181 A CA 1.458 53.476 52.037 -0.031 0.000 0.671 181 A CB -0.570 18.413 19.000 -0.028 0.000 0.792 181 A HN 0.707 nan 8.150 nan 0.000 0.473 182 R N -2.042 118.441 120.500 -0.029 0.000 2.509 182 R HA 0.315 4.655 4.340 -0.000 0.000 0.300 182 R C 1.032 177.322 176.300 -0.016 0.000 0.985 182 R CA 0.453 56.538 56.100 -0.024 0.000 1.092 182 R CB 0.268 30.548 30.300 -0.034 0.000 1.237 182 R HN 0.625 nan 8.270 nan 0.000 0.546 183 G N 1.874 110.667 108.800 -0.012 0.000 2.159 183 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.227 183 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.227 183 G C 0.434 175.342 174.900 0.012 0.000 0.986 183 G CA -0.381 44.722 45.100 0.006 0.000 0.651 183 G HN 0.307 nan 8.290 nan 0.000 0.523 184 R N 0.132 120.625 120.500 -0.010 0.000 2.831 184 R HA 0.313 4.653 4.340 -0.000 0.000 0.337 184 R C 1.707 177.982 176.300 -0.042 0.000 1.200 184 R CA 0.123 56.218 56.100 -0.008 0.000 1.088 184 R CB 0.359 30.648 30.300 -0.018 0.000 1.397 184 R HN 0.383 nan 8.270 nan 0.000 0.581 185 K N 0.678 121.029 120.400 -0.081 0.000 2.009 185 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 185 K C -0.043 176.346 176.600 -0.352 0.000 1.049 185 K CA 1.553 57.675 56.287 -0.274 0.000 0.929 185 K CB 0.075 32.304 32.500 -0.452 0.000 0.714 185 K HN 0.067 nan 8.250 nan 0.000 0.440 186 Y N -0.620 119.675 120.300 -0.008 0.000 2.496 186 Y HA 0.384 4.934 4.550 -0.000 0.000 0.325 186 Y C 0.014 175.909 175.900 -0.009 0.000 1.271 186 Y CA -0.847 57.249 58.100 -0.008 0.000 1.368 186 Y CB 1.056 39.513 38.460 -0.006 0.000 1.415 186 Y HN 0.108 nan 8.280 nan 0.000 0.527 187 R N 0.148 120.761 120.500 0.187 0.000 2.753 187 R HA 0.641 4.981 4.340 -0.000 0.000 0.272 187 R C -2.010 174.334 176.300 0.072 0.000 1.034 187 R CA -1.060 55.094 56.100 0.091 0.000 0.869 187 R CB 1.470 31.798 30.300 0.047 0.000 1.264 187 R HN 0.846 nan 8.270 nan 0.000 0.481 188 R N 0.780 121.303 120.500 0.038 0.000 2.734 188 R HA 0.632 4.972 4.340 -0.000 0.000 0.271 188 R C -2.801 173.499 176.300 0.000 0.000 1.021 188 R CA -2.048 54.064 56.100 0.020 0.000 0.893 188 R CB 1.327 31.636 30.300 0.015 0.000 1.244 188 R HN 0.508 nan 8.270 nan 0.000 0.464 189 P HA 0.107 nan 4.420 nan 0.000 0.269 189 P C -0.950 176.329 177.300 -0.035 0.000 1.217 189 P CA -0.169 62.908 63.100 -0.038 0.000 0.783 189 P CB 0.605 32.274 31.700 -0.051 0.000 0.898 190 A N 1.469 124.256 122.820 -0.055 0.000 2.309 190 A HA 0.554 4.874 4.320 -0.000 0.000 0.298 190 A C 0.752 178.322 177.584 -0.023 0.000 1.165 190 A CA 0.100 52.122 52.037 -0.024 0.000 0.821 190 A CB 0.200 19.190 19.000 -0.016 0.000 1.102 190 A HN 0.594 nan 8.150 nan 0.000 0.500 191 S N 2.618 118.343 115.700 0.042 0.000 4.400 191 S HA 0.614 5.084 4.470 -0.000 0.000 0.209 191 S C 0.260 174.919 174.600 0.100 0.000 1.056 191 S CA -0.461 57.797 58.200 0.095 0.000 1.814 191 S CB -0.601 62.633 63.200 0.056 0.000 0.808 191 S HN 0.570 nan 8.310 nan 0.000 0.749 192 I N 1.991 122.551 120.570 -0.017 0.000 2.634 192 I HA 0.310 4.480 4.170 -0.000 0.000 0.284 192 I C -0.593 175.360 176.117 -0.273 0.000 1.124 192 I CA -0.411 60.734 61.300 -0.258 0.000 1.417 192 I CB 0.791 38.504 38.000 -0.479 0.000 1.396 192 I HN 0.431 nan 8.210 nan 0.000 0.571 193 L N 7.121 128.097 121.223 -0.412 0.000 2.298 193 L HA 0.495 4.835 4.340 -0.000 0.000 0.284 193 L C -1.284 175.305 176.870 -0.468 0.000 1.013 193 L CA 0.155 54.826 54.840 -0.283 0.000 0.824 193 L CB 0.614 42.532 42.059 -0.235 0.000 1.221 193 L HN 0.220 nan 8.230 nan 0.000 0.418 194 F N 5.186 125.070 119.950 -0.110 0.000 2.391 194 F HA 0.492 5.019 4.527 -0.000 0.000 0.359 194 F C 0.030 175.765 175.800 -0.108 0.000 1.122 194 F CA -0.628 57.313 58.000 -0.099 0.000 1.120 194 F CB 1.468 40.508 39.000 0.067 0.000 1.142 194 F HN 0.135 nan 8.300 nan 0.000 0.483 195 V N 3.417 123.269 119.914 -0.104 0.000 2.311 195 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 195 V C 0.278 176.399 176.094 0.045 0.000 1.022 195 V CA -0.675 61.559 62.300 -0.111 0.000 0.830 195 V CB 0.743 32.323 31.823 -0.404 0.000 1.012 195 V HN 0.902 nan 8.190 nan 0.000 0.452 196 T N 1.173 115.801 114.554 0.123 0.000 2.898 196 T HA 0.421 4.771 4.350 -0.000 0.000 0.283 196 T C 0.963 175.737 174.700 0.123 0.000 1.059 196 T CA 0.275 62.476 62.100 0.168 0.000 0.958 196 T CB 1.706 70.690 68.868 0.193 0.000 1.594 196 T HN 0.422 nan 8.240 nan 0.000 0.598 197 S N -1.349 114.419 115.700 0.113 0.000 2.830 197 S HA 0.139 4.609 4.470 -0.000 0.000 0.249 197 S C 1.148 175.787 174.600 0.065 0.000 1.084 197 S CA 0.078 58.331 58.200 0.090 0.000 0.852 197 S CB -0.260 62.996 63.200 0.093 0.000 0.802 197 S HN 0.645 nan 8.310 nan 0.000 0.481 198 D N 1.396 121.831 120.400 0.058 0.000 2.144 198 D HA 0.202 4.842 4.640 -0.000 0.000 0.207 198 D C 0.174 176.492 176.300 0.031 0.000 0.970 198 D CA 0.954 54.977 54.000 0.039 0.000 0.853 198 D CB 0.217 41.035 40.800 0.030 0.000 1.007 198 D HN 0.571 nan 8.370 nan 0.000 0.469 199 E N -0.442 119.775 120.200 0.030 0.000 2.412 199 E HA 0.377 4.727 4.350 -0.000 0.000 0.279 199 E C -2.784 173.831 176.600 0.025 0.000 0.984 199 E CA -1.899 54.513 56.400 0.020 0.000 0.788 199 E CB 2.292 31.994 29.700 0.002 0.000 1.277 199 E HN -0.221 nan 8.360 nan 0.000 0.455 200 P HA -0.088 nan 4.420 nan 0.000 0.266 200 P C -0.411 176.891 177.300 0.003 0.000 1.193 200 P CA 0.085 63.203 63.100 0.031 0.000 0.770 200 P CB 0.470 32.181 31.700 0.019 0.000 0.836 201 S N 1.673 117.382 115.700 0.015 0.000 2.503 201 S HA 0.033 4.503 4.470 -0.000 0.000 0.317 201 S C 1.209 175.730 174.600 -0.133 0.000 1.162 201 S CA -0.083 58.062 58.200 -0.092 0.000 1.124 201 S CB -0.992 62.155 63.200 -0.089 0.000 1.207 201 S HN 0.364 nan 8.310 nan 0.000 0.538 202 T N 4.817 119.295 114.554 -0.127 0.000 2.759 202 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 202 T C 2.122 176.736 174.700 -0.143 0.000 1.042 202 T CA 1.551 63.586 62.100 -0.109 0.000 1.140 202 T CB -0.407 68.405 68.868 -0.094 0.000 0.864 202 T HN 0.771 nan 8.240 nan 0.000 0.455 203 A N 0.928 123.624 122.820 -0.208 0.000 1.972 203 A HA 0.253 4.573 4.320 -0.000 0.000 0.219 203 A C 2.450 179.891 177.584 -0.238 0.000 1.169 203 A CA 1.710 53.612 52.037 -0.226 0.000 0.635 203 A CB -0.651 18.166 19.000 -0.304 0.000 0.810 203 A HN 0.532 nan 8.150 nan 0.000 0.446 204 A N 0.096 122.726 122.820 -0.317 0.000 2.035 204 A HA 0.120 4.440 4.320 -0.000 0.000 0.208 204 A C 2.056 179.490 177.584 -0.250 0.000 1.206 204 A CA 0.778 52.560 52.037 -0.425 0.000 0.773 204 A CB -0.347 18.031 19.000 -1.037 0.000 0.878 204 A HN 0.624 nan 8.150 nan 0.000 0.469 205 R N 0.501 120.910 120.500 -0.152 0.000 2.134 205 R HA -0.256 4.084 4.340 -0.000 0.000 0.248 205 R C 1.471 177.756 176.300 -0.026 0.000 1.143 205 R CA 2.230 58.300 56.100 -0.049 0.000 0.957 205 R CB -0.902 29.378 30.300 -0.034 0.000 0.867 205 R HN 0.391 nan 8.270 nan 0.000 0.441 206 N N 0.377 119.052 118.700 -0.042 0.000 2.609 206 N HA 0.030 4.770 4.740 -0.000 0.000 0.190 206 N C -0.150 175.357 175.510 -0.005 0.000 1.157 206 N CA 0.154 53.191 53.050 -0.022 0.000 0.918 206 N CB -0.020 38.449 38.487 -0.029 0.000 0.978 206 N HN 0.216 nan 8.380 nan 0.000 0.448 207 L N 1.095 122.320 121.223 0.003 0.000 2.499 207 L HA 0.101 4.441 4.340 -0.000 0.000 0.273 207 L C 0.573 177.474 176.870 0.051 0.000 1.195 207 L CA -0.732 54.133 54.840 0.041 0.000 0.882 207 L CB 0.303 42.411 42.059 0.081 0.000 1.133 207 L HN 0.112 nan 8.230 nan 0.000 0.483 208 A N 3.460 126.302 122.820 0.036 0.000 2.550 208 A HA 0.301 4.621 4.320 -0.000 0.000 0.263 208 A C 1.363 178.965 177.584 0.031 0.000 1.065 208 A CA 0.741 52.790 52.037 0.020 0.000 0.786 208 A CB -0.734 18.268 19.000 0.004 0.000 0.985 208 A HN 1.190 nan 8.150 nan 0.000 0.518 209 G N 1.133 109.951 108.800 0.031 0.000 2.179 209 G HA2 0.112 4.072 3.960 -0.000 0.000 0.260 209 G HA3 0.112 4.072 3.960 -0.000 0.000 0.260 209 G C 0.596 175.536 174.900 0.067 0.000 0.977 209 G CA 0.555 45.676 45.100 0.035 0.000 0.641 209 G HN 2.231 nan 8.290 nan 0.000 0.533 210 A N -0.132 122.752 122.820 0.107 0.000 2.340 210 A HA 0.614 4.934 4.320 -0.000 0.000 0.268 210 A C -0.080 177.589 177.584 0.142 0.000 1.100 210 A CA 0.159 52.307 52.037 0.185 0.000 0.803 210 A CB 0.569 19.766 19.000 0.327 0.000 1.043 210 A HN 0.241 nan 8.150 nan 0.000 0.488 211 D N 0.190 120.684 120.400 0.156 0.000 2.619 211 D HA 0.488 5.128 4.640 -0.000 0.000 0.241 211 D C -0.848 175.546 176.300 0.156 0.000 1.087 211 D CA -0.012 54.051 54.000 0.104 0.000 0.851 211 D CB 2.138 42.966 40.800 0.046 0.000 1.474 211 D HN 0.510 nan 8.370 nan 0.000 0.478 212 V N -1.278 118.705 119.914 0.115 0.000 2.628 212 V HA 1.008 5.128 4.120 -0.000 0.000 0.306 212 V C -0.531 175.601 176.094 0.064 0.000 1.045 212 V CA -0.545 61.833 62.300 0.131 0.000 0.905 212 V CB 1.322 33.207 31.823 0.103 0.000 0.997 212 V HN 0.705 nan 8.190 nan 0.000 0.436 213 A N 2.642 125.494 122.820 0.052 0.000 2.583 213 A HA 0.924 5.244 4.320 -0.000 0.000 0.289 213 A C -0.357 177.242 177.584 0.025 0.000 1.151 213 A CA -0.649 51.399 52.037 0.018 0.000 0.695 213 A CB 1.901 20.889 19.000 -0.020 0.000 1.290 213 A HN 0.941 nan 8.150 nan 0.000 0.419 214 T N 0.377 114.944 114.554 0.023 0.000 2.863 214 T HA 0.537 4.887 4.350 -0.000 0.000 0.285 214 T C 1.313 176.036 174.700 0.039 0.000 1.009 214 T CA 0.359 62.482 62.100 0.038 0.000 0.989 214 T CB 1.565 70.456 68.868 0.038 0.000 1.004 214 T HN 1.327 nan 8.240 nan 0.000 0.455 215 A N 2.245 125.105 122.820 0.066 0.000 1.948 215 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 215 A C 2.374 180.000 177.584 0.070 0.000 1.177 215 A CA 2.389 54.481 52.037 0.092 0.000 0.636 215 A CB -0.908 18.175 19.000 0.138 0.000 0.815 215 A HN 0.892 nan 8.150 nan 0.000 0.449 216 S N 0.118 115.851 115.700 0.055 0.000 2.447 216 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 216 S C 1.267 175.885 174.600 0.031 0.000 1.006 216 S CA 1.298 59.524 58.200 0.042 0.000 0.957 216 S CB -0.272 62.950 63.200 0.036 0.000 0.773 216 S HN 0.865 nan 8.310 nan 0.000 0.507 217 E N 0.118 120.335 120.200 0.027 0.000 2.715 217 E HA 0.338 4.688 4.350 -0.000 0.000 0.224 217 E C -0.006 176.601 176.600 0.011 0.000 0.962 217 E CA -0.409 56.001 56.400 0.017 0.000 1.145 217 E CB 0.255 29.964 29.700 0.015 0.000 1.083 217 E HN 0.237 nan 8.360 nan 0.000 0.506 218 V N 2.861 122.782 119.914 0.011 0.000 2.694 218 V HA 0.063 4.183 4.120 -0.000 0.000 0.306 218 V C -0.519 175.571 176.094 -0.007 0.000 1.054 218 V CA 0.466 62.763 62.300 -0.005 0.000 1.161 218 V CB 0.113 31.924 31.823 -0.020 0.000 0.916 218 V HN 0.583 nan 8.190 nan 0.000 0.490 219 N N 2.886 121.578 118.700 -0.014 0.000 2.545 219 N HA 0.441 5.181 4.740 -0.000 0.000 0.289 219 N C 0.552 176.050 175.510 -0.019 0.000 1.279 219 N CA -0.129 52.913 53.050 -0.013 0.000 0.824 219 N CB 1.127 39.609 38.487 -0.007 0.000 1.395 219 N HN 0.406 nan 8.380 nan 0.000 0.526 220 T N -0.348 114.196 114.554 -0.017 0.000 2.721 220 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 220 T C 1.023 175.714 174.700 -0.016 0.000 1.038 220 T CA 1.805 63.894 62.100 -0.018 0.000 1.145 220 T CB -0.406 68.454 68.868 -0.015 0.000 0.858 220 T HN 0.558 nan 8.240 nan 0.000 0.459 221 E N 0.897 121.089 120.200 -0.012 0.000 2.072 221 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 221 E C 1.998 178.590 176.600 -0.013 0.000 0.985 221 E CA 1.395 57.790 56.400 -0.009 0.000 0.801 221 E CB -0.250 29.446 29.700 -0.005 0.000 0.750 221 E HN 0.625 nan 8.360 nan 0.000 0.452 222 D N 0.839 121.228 120.400 -0.020 0.000 2.087 222 D HA -0.183 4.457 4.640 -0.000 0.000 0.192 222 D C 1.844 178.118 176.300 -0.044 0.000 0.993 222 D CA 0.970 54.951 54.000 -0.032 0.000 0.828 222 D CB -0.057 40.716 40.800 -0.045 0.000 0.968 222 D HN 0.018 nan 8.370 nan 0.000 0.448 223 L N 0.124 121.320 121.223 -0.046 0.000 2.027 223 L HA 0.051 4.391 4.340 -0.000 0.000 0.206 223 L C 1.363 178.218 176.870 -0.024 0.000 1.074 223 L CA 1.120 55.932 54.840 -0.046 0.000 0.745 223 L CB -1.363 40.672 42.059 -0.040 0.000 0.898 223 L HN 0.017 nan 8.230 nan 0.000 0.433 224 A N 0.707 123.518 122.820 -0.014 0.000 3.165 224 A HA 0.451 4.771 4.320 -0.000 0.000 0.331 224 A C -2.269 175.317 177.584 0.002 0.000 1.034 224 A CA -1.204 50.833 52.037 -0.001 0.000 0.906 224 A CB -0.365 18.632 19.000 -0.004 0.000 1.054 224 A HN 0.017 nan 8.150 nan 0.000 0.484 225 P HA 0.069 nan 4.420 nan 0.000 0.258 225 P C 1.029 178.328 177.300 -0.001 0.000 1.172 225 P CA 2.097 65.199 63.100 0.003 0.000 0.762 225 P CB 0.538 32.243 31.700 0.007 0.000 0.764 226 G N 3.161 111.959 108.800 -0.003 0.000 2.159 226 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.256 226 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.256 226 G C 0.837 175.735 174.900 -0.003 0.000 0.977 226 G CA 0.269 45.366 45.100 -0.005 0.000 0.652 226 G HN 1.024 nan 8.290 nan 0.000 0.531 227 G N -1.387 107.411 108.800 -0.002 0.000 2.176 227 G HA2 0.194 4.154 3.960 -0.000 0.000 0.253 227 G HA3 0.194 4.154 3.960 -0.000 0.000 0.253 227 G C 0.709 175.609 174.900 0.000 0.000 0.979 227 G CA 1.200 46.299 45.100 -0.002 0.000 0.641 227 G HN 2.317 nan 8.290 nan 0.000 0.530 228 A N 1.300 124.122 122.820 0.002 0.000 2.310 228 A HA 0.730 5.050 4.320 -0.000 0.000 0.300 228 A C -1.540 176.055 177.584 0.017 0.000 1.269 228 A CA -1.054 50.987 52.037 0.008 0.000 0.909 228 A CB 0.603 19.606 19.000 0.004 0.000 1.144 228 A HN 0.190 nan 8.150 nan 0.000 0.540 229 P HA 0.343 nan 4.420 nan 0.000 0.271 229 P C 0.752 178.071 177.300 0.031 0.000 1.233 229 P CA 1.210 64.318 63.100 0.015 0.000 0.789 229 P CB 0.562 32.267 31.700 0.008 0.000 0.951 230 G N 0.165 108.976 108.800 0.019 0.000 2.370 230 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.268 230 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.268 230 G C -0.141 174.757 174.900 -0.003 0.000 1.122 230 G CA -0.523 44.586 45.100 0.015 0.000 0.963 230 G HN 0.703 nan 8.290 nan 0.000 0.500 231 R N 0.344 120.811 120.500 -0.054 0.000 2.234 231 R HA 0.478 4.818 4.340 -0.000 0.000 0.324 231 R C 0.776 176.761 176.300 -0.524 0.000 1.054 231 R CA -1.036 54.960 56.100 -0.174 0.000 0.912 231 R CB 0.314 30.578 30.300 -0.061 0.000 1.030 231 R HN 0.454 nan 8.270 nan 0.000 0.455 232 L N 5.693 126.186 121.223 -1.217 0.000 2.742 232 L HA 0.036 4.376 4.340 -0.000 0.000 0.275 232 L C -0.618 175.896 176.870 -0.593 0.000 1.141 232 L CA 1.220 55.515 54.840 -0.909 0.000 0.987 232 L CB -0.032 41.368 42.059 -1.098 0.000 1.319 232 L HN 0.745 nan 8.230 nan 0.000 0.478 233 T N 3.374 117.688 114.554 -0.400 0.000 2.906 233 T HA 0.677 5.027 4.350 -0.000 0.000 0.283 233 T C -0.450 174.015 174.700 -0.392 0.000 1.098 233 T CA -0.043 61.825 62.100 -0.386 0.000 0.960 233 T CB 1.331 70.037 68.868 -0.270 0.000 1.776 233 T HN 0.611 nan 8.240 nan 0.000 0.594 234 V N 1.171 120.861 119.914 -0.374 0.000 3.384 234 V HA 0.331 4.451 4.120 -0.000 0.000 0.242 234 V C -1.959 174.014 176.094 -0.201 0.000 1.285 234 V CA -0.837 61.303 62.300 -0.267 0.000 0.991 234 V CB -0.588 30.947 31.823 -0.480 0.000 1.021 234 V HN 0.632 nan 8.190 nan 0.000 0.491 235 F N 2.910 122.786 119.950 -0.123 0.000 2.362 235 F HA 0.758 5.285 4.527 0.000 0.000 0.311 235 F C 1.129 176.900 175.800 -0.047 0.000 1.161 235 F CA -0.220 57.753 58.000 -0.044 0.000 1.085 235 F CB 1.301 40.306 39.000 0.008 0.000 1.311 235 F HN 0.411 nan 8.300 nan 0.000 0.524 236 T N 0.056 114.747 114.554 0.229 0.000 2.859 236 T HA 0.185 4.535 4.350 -0.000 0.000 0.281 236 T C 0.909 175.696 174.700 0.146 0.000 1.005 236 T CA -0.395 61.800 62.100 0.159 0.000 1.025 236 T CB 1.327 70.306 68.868 0.185 0.000 0.977 236 T HN 0.694 nan 8.240 nan 0.000 0.458 237 E N 2.611 122.874 120.200 0.105 0.000 2.132 237 E HA -0.217 4.133 4.350 -0.000 0.000 0.218 237 E C 1.853 178.497 176.600 0.072 0.000 1.058 237 E CA 2.745 59.187 56.400 0.071 0.000 0.882 237 E CB -0.490 29.248 29.700 0.064 0.000 0.774 237 E HN 0.553 nan 8.360 nan 0.000 0.467 238 S N -0.275 115.478 115.700 0.087 0.000 2.453 238 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 238 S C 1.790 176.456 174.600 0.111 0.000 1.005 238 S CA 0.585 58.836 58.200 0.084 0.000 0.949 238 S CB -0.229 63.017 63.200 0.078 0.000 0.774 238 S HN 0.541 nan 8.310 nan 0.000 0.510 239 A N 1.984 124.897 122.820 0.155 0.000 1.841 239 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 239 A C 2.050 179.783 177.584 0.247 0.000 1.195 239 A CA 1.062 53.232 52.037 0.221 0.000 0.611 239 A CB -0.977 18.197 19.000 0.290 0.000 0.835 239 A HN 0.420 nan 8.150 nan 0.000 0.443 240 L N -0.664 120.681 121.223 0.203 0.000 2.034 240 L HA -0.340 4.000 4.340 -0.000 0.000 0.217 240 L C 3.060 179.960 176.870 0.051 0.000 1.077 240 L CA 1.624 56.482 54.840 0.029 0.000 0.769 240 L CB -0.450 41.532 42.059 -0.129 0.000 0.890 240 L HN 0.498 nan 8.230 nan 0.000 0.435 241 A N -0.709 122.141 122.820 0.050 0.000 1.865 241 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 241 A C 2.084 179.710 177.584 0.069 0.000 1.191 241 A CA 2.009 54.073 52.037 0.045 0.000 0.623 241 A CB -0.618 18.405 19.000 0.039 0.000 0.826 241 A HN 0.527 nan 8.150 nan 0.000 0.444 242 E N -0.577 119.676 120.200 0.089 0.000 2.038 242 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 242 E C 1.995 178.657 176.600 0.103 0.000 1.000 242 E CA 1.340 57.794 56.400 0.090 0.000 0.803 242 E CB -0.383 29.375 29.700 0.096 0.000 0.750 242 E HN 0.325 nan 8.360 nan 0.000 0.448 243 V N 1.526 121.533 119.914 0.155 0.000 2.428 243 V HA -0.355 3.765 4.120 -0.000 0.000 0.255 243 V C 2.319 178.481 176.094 0.113 0.000 1.080 243 V CA 1.909 64.312 62.300 0.170 0.000 1.083 243 V CB -0.754 31.255 31.823 0.310 0.000 0.665 243 V HN 0.362 nan 8.190 nan 0.000 0.461 244 A N -0.741 122.147 122.820 0.114 0.000 1.986 244 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 244 A C 1.904 179.519 177.584 0.051 0.000 1.171 244 A CA 1.900 53.990 52.037 0.087 0.000 0.640 244 A CB -0.340 18.703 19.000 0.072 0.000 0.811 244 A HN 0.700 nan 8.150 nan 0.000 0.451 245 E N -0.638 119.589 120.200 0.045 0.000 2.496 245 E HA 0.094 4.444 4.350 -0.000 0.000 0.200 245 E C 0.175 176.789 176.600 0.024 0.000 1.016 245 E CA -0.492 55.926 56.400 0.030 0.000 0.962 245 E CB 0.385 30.102 29.700 0.028 0.000 1.071 245 E HN 0.344 nan 8.360 nan 0.000 0.457 246 R N 0.000 120.514 120.500 0.023 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 30.310 30.300 0.017 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535