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 1yhq_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 0.000 176.262 176.300 -0.064 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 1.117 120.879 119.800 -0.064 0.000 2.306 2 Q HA 0.872 5.212 4.340 -0.000 0.000 0.265 2 Q C -1.278 174.667 176.000 -0.092 0.000 1.022 2 Q CA -0.690 55.068 55.803 -0.075 0.000 0.853 2 Q CB 1.920 30.624 28.738 -0.057 0.000 1.327 2 Q HN 0.687 nan 8.270 nan 0.000 0.449 3 A N 1.377 124.132 122.820 -0.109 0.000 2.330 3 A HA 0.661 4.981 4.320 -0.000 0.000 0.313 3 A C -0.623 176.911 177.584 -0.084 0.000 1.124 3 A CA -0.806 51.164 52.037 -0.110 0.000 0.774 3 A CB 1.106 19.997 19.000 -0.181 0.000 1.198 3 A HN 0.675 nan 8.150 nan 0.000 0.465 4 T N 3.642 118.164 114.554 -0.055 0.000 2.779 4 T HA 0.335 4.685 4.350 -0.000 0.000 0.296 4 T C 0.412 175.028 174.700 -0.139 0.000 0.938 4 T CA 0.554 62.578 62.100 -0.127 0.000 1.119 4 T CB -0.390 68.383 68.868 -0.157 0.000 0.891 4 T HN 0.421 nan 8.240 nan 0.000 0.526 5 I N 3.316 123.770 120.570 -0.194 0.000 2.581 5 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 5 I C -0.516 175.443 176.117 -0.264 0.000 1.047 5 I CA -0.616 60.623 61.300 -0.102 0.000 1.374 5 I CB 0.660 38.621 38.000 -0.065 0.000 1.423 5 I HN 0.549 nan 8.210 nan 0.000 0.549 6 Y N 2.879 123.173 120.300 -0.010 0.000 2.446 6 Y HA 0.245 4.795 4.550 -0.000 0.000 0.345 6 Y C 0.108 176.022 175.900 0.022 0.000 0.984 6 Y CA -1.158 56.944 58.100 0.003 0.000 1.058 6 Y CB 1.259 39.719 38.460 -0.001 0.000 1.220 6 Y HN 0.544 nan 8.280 nan 0.000 0.455 7 D N 1.586 122.080 120.400 0.158 0.000 2.387 7 D HA 0.080 4.720 4.640 -0.000 0.000 0.251 7 D C 0.655 177.043 176.300 0.147 0.000 1.141 7 D CA -0.428 53.644 54.000 0.120 0.000 0.987 7 D CB 1.092 41.936 40.800 0.073 0.000 1.116 7 D HN 0.639 nan 8.370 nan 0.000 0.491 8 L N -0.225 121.075 121.223 0.128 0.000 2.721 8 L HA -0.083 4.257 4.340 -0.000 0.000 0.241 8 L C 0.823 177.757 176.870 0.106 0.000 1.168 8 L CA 0.736 55.657 54.840 0.134 0.000 0.866 8 L CB -0.386 41.742 42.059 0.115 0.000 0.996 8 L HN 0.315 nan 8.230 nan 0.000 0.451 9 D N -0.407 120.052 120.400 0.099 0.000 2.407 9 D HA 0.117 4.757 4.640 -0.000 0.000 0.208 9 D C 1.544 177.902 176.300 0.097 0.000 1.083 9 D CA 0.907 54.955 54.000 0.081 0.000 0.844 9 D CB 1.082 41.919 40.800 0.063 0.000 0.967 9 D HN 0.300 nan 8.370 nan 0.000 0.506 10 G N 1.524 110.408 108.800 0.140 0.000 2.141 10 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 10 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 10 G C 0.083 175.155 174.900 0.286 0.000 0.982 10 G CA -0.401 44.804 45.100 0.177 0.000 0.662 10 G HN 0.155 nan 8.290 nan 0.000 0.527 11 N N 1.236 120.066 118.700 0.216 0.000 2.443 11 N HA 0.525 5.265 4.740 -0.000 0.000 0.295 11 N C 0.711 176.231 175.510 0.016 0.000 1.076 11 N CA 0.385 53.517 53.050 0.137 0.000 0.919 11 N CB 1.309 39.834 38.487 0.063 0.000 1.176 11 N HN 0.489 nan 8.380 nan 0.000 0.487 12 T N -1.611 112.858 114.554 -0.142 0.000 2.939 12 T HA -0.015 4.335 4.350 -0.000 0.000 0.319 12 T C 0.157 174.730 174.700 -0.212 0.000 1.082 12 T CA -0.035 61.831 62.100 -0.391 0.000 1.133 12 T CB 0.719 69.407 68.868 -0.299 0.000 1.019 12 T HN 0.431 nan 8.240 nan 0.000 0.548 13 D N 1.295 121.558 120.400 -0.228 0.000 3.100 13 D HA 0.365 5.005 4.640 -0.000 0.000 0.350 13 D C 0.729 176.964 176.300 -0.108 0.000 1.310 13 D CA 0.571 54.501 54.000 -0.116 0.000 0.741 13 D CB -0.041 40.720 40.800 -0.064 0.000 1.248 13 D HN 1.213 nan 8.370 nan 0.000 0.527 14 G N 1.560 110.287 108.800 -0.121 0.000 2.512 14 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.210 14 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.210 14 G C -0.831 173.999 174.900 -0.117 0.000 1.295 14 G CA -0.050 44.993 45.100 -0.095 0.000 0.934 14 G HN 0.480 nan 8.290 nan 0.000 0.554 15 E N -2.550 117.597 120.200 -0.088 0.000 2.389 15 E HA 0.598 4.948 4.350 -0.000 0.000 0.281 15 E C -1.068 175.491 176.600 -0.069 0.000 1.072 15 E CA -1.051 55.296 56.400 -0.089 0.000 0.845 15 E CB 1.542 31.187 29.700 -0.091 0.000 1.239 15 E HN 1.233 nan 8.360 nan 0.000 0.434 16 V N 0.070 119.940 119.914 -0.074 0.000 3.155 16 V HA 0.397 4.517 4.120 -0.000 0.000 0.313 16 V C -0.686 175.359 176.094 -0.082 0.000 1.162 16 V CA -1.136 61.123 62.300 -0.068 0.000 1.048 16 V CB 1.895 33.680 31.823 -0.063 0.000 1.092 16 V HN 0.725 nan 8.190 nan 0.000 0.447 17 D N 1.786 122.143 120.400 -0.071 0.000 2.390 17 D HA 0.288 4.928 4.640 -0.000 0.000 0.249 17 D C -0.333 175.900 176.300 -0.111 0.000 1.144 17 D CA -0.108 53.848 54.000 -0.074 0.000 0.880 17 D CB 1.789 42.561 40.800 -0.047 0.000 1.182 17 D HN 0.338 nan 8.370 nan 0.000 0.451 18 L N 5.473 126.610 121.223 -0.143 0.000 2.369 18 L HA 0.220 4.560 4.340 -0.000 0.000 0.279 18 L C -2.100 174.708 176.870 -0.104 0.000 1.108 18 L CA -1.211 53.483 54.840 -0.243 0.000 0.852 18 L CB 0.338 42.227 42.059 -0.284 0.000 1.169 18 L HN 0.150 nan 8.230 nan 0.000 0.452 19 P HA -0.017 nan 4.420 nan 0.000 0.267 19 P C -0.162 177.240 177.300 0.169 0.000 1.201 19 P CA -0.072 63.087 63.100 0.098 0.000 0.775 19 P CB 0.661 32.452 31.700 0.152 0.000 0.854 20 D N 0.809 121.263 120.400 0.091 0.000 2.149 20 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 20 D C 1.833 178.169 176.300 0.061 0.000 0.990 20 D CA 1.521 55.561 54.000 0.067 0.000 0.839 20 D CB -0.536 40.282 40.800 0.029 0.000 0.948 20 D HN 0.265 nan 8.370 nan 0.000 0.460 21 V N -0.728 119.201 119.914 0.024 0.000 2.439 21 V HA -0.272 3.848 4.120 -0.000 0.000 0.253 21 V C 2.071 178.070 176.094 -0.159 0.000 1.074 21 V CA 1.416 63.655 62.300 -0.101 0.000 1.076 21 V CB -1.435 30.257 31.823 -0.219 0.000 0.664 21 V HN -0.023 nan 8.190 nan 0.000 0.461 22 F N 1.053 120.966 119.950 -0.062 0.000 2.722 22 F HA 0.100 4.627 4.527 -0.000 0.000 0.298 22 F C 2.220 177.996 175.800 -0.040 0.000 1.175 22 F CA 1.260 59.223 58.000 -0.063 0.000 1.462 22 F CB -0.482 38.457 39.000 -0.101 0.000 1.111 22 F HN 0.281 nan 8.300 nan 0.000 0.592 23 E N -1.175 119.078 120.200 0.088 0.000 2.498 23 E HA 0.060 4.410 4.350 -0.000 0.000 0.203 23 E C 0.378 176.987 176.600 0.016 0.000 1.013 23 E CA -0.042 56.389 56.400 0.052 0.000 0.927 23 E CB 0.314 30.040 29.700 0.043 0.000 1.012 23 E HN 0.050 nan 8.360 nan 0.000 0.482 24 T N 4.657 119.204 114.554 -0.012 0.000 2.867 24 T HA 0.035 4.385 4.350 -0.000 0.000 0.297 24 T C -2.261 172.430 174.700 -0.015 0.000 0.989 24 T CA -0.895 61.190 62.100 -0.026 0.000 1.159 24 T CB 0.407 69.241 68.868 -0.057 0.000 0.928 24 T HN 0.053 nan 8.240 nan 0.000 0.538 25 P HA 0.032 nan 4.420 nan 0.000 0.261 25 P C -0.164 177.133 177.300 -0.004 0.000 1.183 25 P CA -0.201 62.898 63.100 -0.002 0.000 0.761 25 P CB 0.267 31.967 31.700 -0.001 0.000 0.785 26 V N 5.497 125.412 119.914 0.002 0.000 2.493 26 V HA -0.047 4.073 4.120 -0.000 0.000 0.292 26 V C 1.297 177.392 176.094 0.002 0.000 1.016 26 V CA 0.740 63.041 62.300 0.002 0.000 1.097 26 V CB -0.642 31.188 31.823 0.012 0.000 0.947 26 V HN 0.498 nan 8.190 nan 0.000 0.479 27 R N 3.604 124.103 120.500 -0.002 0.000 2.402 27 R HA 0.272 4.612 4.340 -0.000 0.000 0.290 27 R C 1.335 177.636 176.300 0.001 0.000 1.321 27 R CA 0.397 56.496 56.100 -0.001 0.000 1.283 27 R CB 0.758 31.055 30.300 -0.005 0.000 1.111 27 R HN 0.845 nan 8.270 nan 0.000 0.578 28 S N 1.424 117.126 115.700 0.005 0.000 2.400 28 S HA -0.213 4.257 4.470 -0.000 0.000 0.232 28 S C 1.391 175.994 174.600 0.004 0.000 1.025 28 S CA 1.436 59.640 58.200 0.006 0.000 0.993 28 S CB -0.194 63.012 63.200 0.010 0.000 0.808 28 S HN 0.709 nan 8.310 nan 0.000 0.478 29 D N 2.119 122.520 120.400 0.003 0.000 2.117 29 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 29 D C 2.091 178.392 176.300 0.001 0.000 0.982 29 D CA 0.880 54.882 54.000 0.002 0.000 0.828 29 D CB -0.621 40.180 40.800 0.002 0.000 0.967 29 D HN 0.486 nan 8.370 nan 0.000 0.464 30 L N 0.157 121.379 121.223 -0.001 0.000 2.109 30 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 30 L C 2.859 179.728 176.870 -0.002 0.000 1.086 30 L CA 0.568 55.407 54.840 -0.002 0.000 0.760 30 L CB -0.283 41.772 42.059 -0.005 0.000 0.910 30 L HN -0.041 nan 8.230 nan 0.000 0.437 31 I N -0.053 120.515 120.570 -0.002 0.000 2.179 31 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 31 I C 2.656 178.775 176.117 0.002 0.000 1.088 31 I CA 1.506 62.806 61.300 -0.001 0.000 1.357 31 I CB -0.898 37.103 38.000 0.001 0.000 1.051 31 I HN 0.270 nan 8.210 nan 0.000 0.409 32 G N 0.770 109.572 108.800 0.003 0.000 2.442 32 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 32 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 32 G C 1.712 176.614 174.900 0.004 0.000 1.141 32 G CA 0.990 46.093 45.100 0.004 0.000 0.763 32 G HN 0.327 nan 8.290 nan 0.000 0.554 33 K N 0.482 120.883 120.400 0.002 0.000 2.057 33 K HA 0.071 4.391 4.320 -0.000 0.000 0.207 33 K C 2.831 179.432 176.600 0.002 0.000 1.049 33 K CA 1.220 57.508 56.287 0.002 0.000 0.931 33 K CB -0.317 32.183 32.500 0.001 0.000 0.714 33 K HN 0.203 nan 8.250 nan 0.000 0.440 34 A N 0.612 123.433 122.820 0.001 0.000 1.877 34 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 34 A C 2.234 179.820 177.584 0.003 0.000 1.186 34 A CA 1.740 53.778 52.037 0.001 0.000 0.620 34 A CB -0.679 18.320 19.000 -0.001 0.000 0.822 34 A HN 0.181 nan 8.150 nan 0.000 0.443 35 V N -0.333 119.584 119.914 0.004 0.000 2.358 35 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 35 V C 2.602 178.700 176.094 0.007 0.000 1.047 35 V CA 2.186 64.490 62.300 0.006 0.000 1.035 35 V CB -0.794 31.033 31.823 0.007 0.000 0.658 35 V HN 0.560 nan 8.190 nan 0.000 0.452 36 R N -0.167 120.337 120.500 0.006 0.000 2.091 36 R HA -0.188 4.151 4.340 -0.000 0.000 0.238 36 R C 2.349 178.654 176.300 0.008 0.000 1.136 36 R CA 1.673 57.778 56.100 0.007 0.000 0.959 36 R CB -0.447 29.857 30.300 0.006 0.000 0.856 36 R HN 0.544 nan 8.270 nan 0.000 0.437 37 A N 0.374 123.199 122.820 0.007 0.000 1.898 37 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 37 A C 2.286 179.875 177.584 0.009 0.000 1.181 37 A CA 1.557 53.598 52.037 0.007 0.000 0.620 37 A CB -0.670 18.333 19.000 0.005 0.000 0.819 37 A HN 0.464 nan 8.150 nan 0.000 0.442 38 A N -0.782 122.043 122.820 0.008 0.000 1.933 38 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 38 A C 2.124 179.714 177.584 0.011 0.000 1.175 38 A CA 1.691 53.733 52.037 0.009 0.000 0.628 38 A CB -0.527 18.478 19.000 0.008 0.000 0.814 38 A HN 0.656 nan 8.150 nan 0.000 0.444 39 Q N -0.867 118.939 119.800 0.011 0.000 2.079 39 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 39 Q C 2.430 178.439 176.000 0.015 0.000 0.974 39 Q CA 1.250 57.061 55.803 0.012 0.000 0.840 39 Q CB -0.323 28.422 28.738 0.011 0.000 0.898 39 Q HN 0.689 nan 8.270 nan 0.000 0.430 40 A N 1.413 124.243 122.820 0.016 0.000 1.930 40 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 40 A C 1.654 179.251 177.584 0.022 0.000 1.175 40 A CA 1.259 53.308 52.037 0.021 0.000 0.627 40 A CB -0.365 18.646 19.000 0.018 0.000 0.815 40 A HN 0.292 nan 8.150 nan 0.000 0.443 41 N N 0.124 118.834 118.700 0.017 0.000 2.520 41 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 41 N C 1.375 176.896 175.510 0.019 0.000 1.068 41 N CA 1.325 54.386 53.050 0.017 0.000 0.911 41 N CB -0.255 38.239 38.487 0.013 0.000 0.961 41 N HN 0.806 nan 8.380 nan 0.000 0.446 42 R N -0.575 119.936 120.500 0.019 0.000 2.393 42 R HA 0.276 4.616 4.340 -0.000 0.000 0.244 42 R C -0.102 176.212 176.300 0.024 0.000 0.920 42 R CA -0.350 55.761 56.100 0.020 0.000 1.076 42 R CB 0.218 30.527 30.300 0.016 0.000 1.119 42 R HN -0.256 nan 8.270 nan 0.000 0.524 43 K N 2.229 122.648 120.400 0.031 0.000 2.249 43 K HA 0.136 4.456 4.320 -0.000 0.000 0.280 43 K C -0.411 176.225 176.600 0.060 0.000 1.033 43 K CA -0.021 56.292 56.287 0.044 0.000 0.946 43 K CB 1.119 33.652 32.500 0.055 0.000 1.005 43 K HN 0.188 nan 8.250 nan 0.000 0.469 44 Q N 1.479 121.321 119.800 0.070 0.000 2.230 44 Q HA 0.178 4.518 4.340 -0.000 0.000 0.248 44 Q C -0.615 175.481 176.000 0.161 0.000 0.915 44 Q CA -0.790 55.065 55.803 0.087 0.000 0.900 44 Q CB 1.062 29.840 28.738 0.066 0.000 1.229 44 Q HN 0.470 nan 8.270 nan 0.000 0.439 45 D N 1.364 121.837 120.400 0.122 0.000 2.399 45 D HA 0.171 4.811 4.640 -0.000 0.000 0.241 45 D C -0.715 175.703 176.300 0.198 0.000 1.133 45 D CA 0.661 54.727 54.000 0.111 0.000 0.890 45 D CB 0.428 41.248 40.800 0.033 0.000 1.201 45 D HN 0.384 nan 8.370 nan 0.000 0.432 46 Y N -1.558 118.745 120.300 0.004 0.000 2.744 46 Y HA 0.712 5.262 4.550 -0.000 0.000 0.330 46 Y C -0.344 175.559 175.900 0.004 0.000 1.263 46 Y CA -1.147 56.956 58.100 0.005 0.000 1.065 46 Y CB 1.329 39.792 38.460 0.005 0.000 1.306 46 Y HN 0.542 nan 8.280 nan 0.000 0.459 47 G N 0.397 109.238 108.800 0.068 0.000 2.368 47 G HA2 0.452 4.412 3.960 -0.000 0.000 0.303 47 G HA3 0.452 4.412 3.960 -0.000 0.000 0.303 47 G C -1.385 173.545 174.900 0.051 0.000 1.590 47 G CA -0.578 44.498 45.100 -0.041 0.000 0.938 47 G HN 1.249 nan 8.290 nan 0.000 0.675 48 S N 0.598 116.321 115.700 0.038 0.000 2.593 48 S HA 0.455 4.925 4.470 -0.000 0.000 0.269 48 S C 0.243 174.854 174.600 0.019 0.000 1.334 48 S CA -0.295 57.929 58.200 0.040 0.000 1.015 48 S CB 1.542 64.761 63.200 0.033 0.000 0.912 48 S HN 0.779 nan 8.310 nan 0.000 0.541 49 D N 0.864 121.283 120.400 0.031 0.000 2.487 49 D HA -0.037 4.603 4.640 -0.000 0.000 0.243 49 D C 1.107 177.411 176.300 0.008 0.000 1.154 49 D CA 0.249 54.271 54.000 0.037 0.000 0.876 49 D CB 0.497 41.334 40.800 0.062 0.000 1.161 49 D HN 0.662 nan 8.370 nan 0.000 0.478 50 E N 2.989 123.172 120.200 -0.028 0.000 2.267 50 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 50 E C 0.722 177.163 176.600 -0.264 0.000 0.998 50 E CA 0.951 57.257 56.400 -0.158 0.000 0.830 50 E CB -0.001 29.563 29.700 -0.227 0.000 0.751 50 E HN 0.673 nan 8.360 nan 0.000 0.491 51 Y N 0.006 120.304 120.300 -0.004 0.000 2.467 51 Y HA 0.298 4.848 4.550 -0.000 0.000 0.250 51 Y C 0.784 176.681 175.900 -0.005 0.000 1.155 51 Y CA -0.528 57.569 58.100 -0.006 0.000 1.249 51 Y CB 0.709 39.166 38.460 -0.005 0.000 1.146 51 Y HN -0.134 nan 8.280 nan 0.000 0.524 52 A N 0.586 123.469 122.820 0.105 0.000 2.537 52 A HA 0.365 4.685 4.320 -0.000 0.000 0.260 52 A C 1.579 179.194 177.584 0.051 0.000 1.082 52 A CA 1.158 53.236 52.037 0.069 0.000 0.765 52 A CB -0.920 18.105 19.000 0.042 0.000 1.019 52 A HN 0.904 nan 8.150 nan 0.000 0.507 53 G N 1.370 110.201 108.800 0.052 0.000 2.217 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 53 G C 0.644 175.572 174.900 0.047 0.000 0.990 53 G CA 0.464 45.586 45.100 0.037 0.000 0.627 53 G HN 0.851 nan 8.290 nan 0.000 0.522 54 L N -0.126 121.149 121.223 0.087 0.000 2.607 54 L HA 0.305 4.645 4.340 -0.000 0.000 0.228 54 L C 1.671 178.595 176.870 0.090 0.000 1.123 54 L CA -0.127 54.778 54.840 0.109 0.000 0.890 54 L CB 0.186 42.365 42.059 0.200 0.000 1.103 54 L HN 0.060 nan 8.230 nan 0.000 0.468 55 R N 0.616 121.152 120.500 0.061 0.000 4.164 55 R HA 0.162 4.502 4.340 -0.000 0.000 0.195 55 R C -0.181 176.120 176.300 0.002 0.000 1.712 55 R CA 0.148 56.254 56.100 0.011 0.000 1.457 55 R CB -0.079 30.221 30.300 -0.001 0.000 1.387 55 R HN -0.068 nan 8.270 nan 0.000 0.785 56 T N -0.281 114.274 114.554 0.002 0.000 2.977 56 T HA 0.261 4.611 4.350 -0.000 0.000 0.345 56 T C -2.455 172.238 174.700 -0.013 0.000 1.562 56 T CA -1.224 60.873 62.100 -0.006 0.000 1.090 56 T CB 1.561 70.429 68.868 -0.000 0.000 1.383 56 T HN 0.168 nan 8.240 nan 0.000 0.484 57 P HA 0.391 nan 4.420 nan 0.000 0.266 57 P C 0.331 177.601 177.300 -0.049 0.000 1.381 57 P CA -0.186 62.894 63.100 -0.033 0.000 0.940 57 P CB -0.270 31.409 31.700 -0.035 0.000 1.435 58 A N 0.636 123.430 122.820 -0.044 0.000 2.603 58 A HA -0.027 4.293 4.320 -0.000 0.000 0.235 58 A C 0.300 177.830 177.584 -0.091 0.000 1.035 58 A CA 0.755 52.755 52.037 -0.063 0.000 0.755 58 A CB -0.181 18.799 19.000 -0.034 0.000 0.954 58 A HN 0.314 nan 8.150 nan 0.000 0.511 59 E N 0.583 120.688 120.200 -0.158 0.000 2.343 59 E HA 0.469 4.819 4.350 -0.000 0.000 0.270 59 E C -0.772 175.671 176.600 -0.260 0.000 0.895 59 E CA -0.573 55.711 56.400 -0.193 0.000 0.767 59 E CB 2.030 31.590 29.700 -0.232 0.000 1.248 59 E HN 0.678 nan 8.360 nan 0.000 0.440 60 S N 1.405 116.992 115.700 -0.188 0.000 2.562 60 S HA 0.216 4.686 4.470 -0.000 0.000 0.275 60 S C 0.318 174.793 174.600 -0.208 0.000 1.281 60 S CA -0.331 57.791 58.200 -0.130 0.000 1.045 60 S CB 0.272 63.444 63.200 -0.048 0.000 0.962 60 S HN 0.483 nan 8.310 nan 0.000 0.503 61 F N 3.659 123.579 119.950 -0.051 0.000 2.661 61 F HA 0.251 4.778 4.527 -0.000 0.000 0.298 61 F C 1.926 177.647 175.800 -0.132 0.000 1.137 61 F CA 0.822 58.784 58.000 -0.062 0.000 1.454 61 F CB -0.552 38.431 39.000 -0.029 0.000 1.103 61 F HN 0.994 nan 8.300 nan 0.000 0.577 62 G N 0.018 108.753 108.800 -0.108 0.000 2.598 62 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 62 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 62 G C -0.037 174.674 174.900 -0.314 0.000 1.302 62 G CA -0.432 44.364 45.100 -0.505 0.000 0.903 62 G HN 0.204 nan 8.290 nan 0.000 0.575 63 S N 0.292 115.875 115.700 -0.194 0.000 2.593 63 S HA 0.545 5.015 4.470 -0.000 0.000 0.269 63 S C 1.390 176.030 174.600 0.067 0.000 1.334 63 S CA 1.389 59.662 58.200 0.121 0.000 1.015 63 S CB 1.101 64.394 63.200 0.154 0.000 0.912 63 S HN 2.489 nan 8.310 nan 0.000 0.541 64 G N 1.670 110.513 108.800 0.072 0.000 3.033 64 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.196 64 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.196 64 G C 0.437 175.339 174.900 0.003 0.000 1.078 64 G CA -0.149 44.971 45.100 0.032 0.000 0.805 64 G HN 0.674 nan 8.290 nan 0.000 0.472 65 R N 1.088 121.581 120.500 -0.011 0.000 2.507 65 R HA 0.526 4.866 4.340 -0.000 0.000 0.298 65 R C 1.357 177.637 176.300 -0.033 0.000 0.999 65 R CA 0.530 56.596 56.100 -0.057 0.000 1.082 65 R CB 0.311 30.516 30.300 -0.158 0.000 1.246 65 R HN 1.469 nan 8.270 nan 0.000 0.553 66 G N 1.215 110.017 108.800 0.005 0.000 2.273 66 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.280 66 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.280 66 G C -0.338 174.570 174.900 0.014 0.000 1.047 66 G CA 0.503 45.608 45.100 0.008 0.000 0.869 66 G HN 0.515 nan 8.290 nan 0.000 0.502 67 Q N -0.892 118.933 119.800 0.042 0.000 2.394 67 Q HA 0.751 5.091 4.340 -0.000 0.000 0.273 67 Q C 0.360 176.427 176.000 0.113 0.000 1.089 67 Q CA -0.114 55.724 55.803 0.058 0.000 0.812 67 Q CB 1.699 30.465 28.738 0.047 0.000 1.353 67 Q HN 1.001 nan 8.270 nan 0.000 0.438 68 A N 1.723 124.592 122.820 0.082 0.000 2.462 68 A HA 0.089 4.409 4.320 -0.000 0.000 0.243 68 A C -0.781 176.920 177.584 0.195 0.000 1.076 68 A CA 0.127 52.206 52.037 0.070 0.000 0.773 68 A CB -0.084 18.937 19.000 0.035 0.000 1.010 68 A HN 0.884 nan 8.150 nan 0.000 0.493 69 H N 1.237 120.336 119.070 0.048 0.000 3.460 69 H HA 0.276 4.832 4.556 -0.000 0.000 0.238 69 H C -0.640 174.715 175.328 0.045 0.000 1.752 69 H CA -0.435 55.646 56.048 0.055 0.000 1.503 69 H CB -0.362 29.422 29.762 0.038 0.000 1.830 69 H HN 0.291 nan 8.280 nan 0.000 0.614 70 V N 3.820 123.835 119.914 0.169 0.000 2.555 70 V HA 0.197 4.317 4.120 -0.000 0.000 0.302 70 V C -2.061 174.078 176.094 0.076 0.000 1.038 70 V CA -2.396 59.965 62.300 0.102 0.000 0.887 70 V CB 1.993 33.866 31.823 0.084 0.000 0.991 70 V HN 0.444 nan 8.190 nan 0.000 0.434 71 P HA 0.226 nan 4.420 nan 0.000 0.264 71 P C -0.762 176.542 177.300 0.006 0.000 1.193 71 P CA 0.195 63.289 63.100 -0.010 0.000 0.763 71 P CB 0.379 32.071 31.700 -0.015 0.000 0.810 72 K N 2.271 122.655 120.400 -0.026 0.000 2.477 72 K HA 0.731 5.051 4.320 -0.000 0.000 0.255 72 K C -1.400 175.189 176.600 -0.018 0.000 0.952 72 K CA -0.913 55.391 56.287 0.029 0.000 0.826 72 K CB 1.966 34.569 32.500 0.172 0.000 1.331 72 K HN 0.196 nan 8.250 nan 0.000 0.437 73 L N 1.905 123.143 121.223 0.024 0.000 2.464 73 L HA 0.320 4.660 4.340 -0.000 0.000 0.266 73 L C -1.306 175.590 176.870 0.045 0.000 0.965 73 L CA 0.035 54.882 54.840 0.012 0.000 0.833 73 L CB 1.813 43.869 42.059 -0.005 0.000 1.296 73 L HN 0.670 nan 8.230 nan 0.000 0.405 74 D N 4.175 124.609 120.400 0.057 0.000 2.708 74 D HA -0.189 4.451 4.640 -0.000 0.000 0.236 74 D C 1.106 177.450 176.300 0.073 0.000 1.146 74 D CA 1.689 55.725 54.000 0.060 0.000 0.662 74 D CB -1.063 39.758 40.800 0.036 0.000 1.059 74 D HN 1.225 nan 8.370 nan 0.000 0.428 75 G N -0.546 108.324 108.800 0.118 0.000 2.166 75 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.260 75 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.260 75 G C 0.359 175.309 174.900 0.083 0.000 0.986 75 G CA 0.729 45.895 45.100 0.111 0.000 0.683 75 G HN 0.568 nan 8.290 nan 0.000 0.527 76 R N 0.129 120.674 120.500 0.075 0.000 2.494 76 R HA 0.707 5.047 4.340 -0.000 0.000 0.305 76 R C 0.521 176.854 176.300 0.055 0.000 0.959 76 R CA 0.243 56.375 56.100 0.054 0.000 0.864 76 R CB 1.265 31.587 30.300 0.037 0.000 1.159 76 R HN 0.583 nan 8.270 nan 0.000 0.446 77 A N 3.438 126.289 122.820 0.051 0.000 2.425 77 A HA 0.519 4.839 4.320 -0.000 0.000 0.249 77 A C -0.233 177.369 177.584 0.030 0.000 1.084 77 A CA 0.126 52.191 52.037 0.046 0.000 0.781 77 A CB 0.435 19.461 19.000 0.044 0.000 1.019 77 A HN 0.783 nan 8.150 nan 0.000 0.490 78 R N -0.440 120.074 120.500 0.022 0.000 2.766 78 R HA 0.588 4.928 4.340 -0.000 0.000 0.270 78 R C 0.743 177.049 176.300 0.010 0.000 1.035 78 R CA -0.288 55.820 56.100 0.014 0.000 0.911 78 R CB 1.208 31.515 30.300 0.012 0.000 1.243 78 R HN 0.985 nan 8.270 nan 0.000 0.460 79 R N -0.609 119.896 120.500 0.009 0.000 1.242 79 R HA -0.218 4.122 4.340 -0.000 0.000 0.031 79 R C -0.033 176.266 176.300 -0.001 0.000 0.958 79 R CA 1.909 58.012 56.100 0.006 0.000 1.982 79 R CB -1.856 28.447 30.300 0.004 0.000 0.179 79 R HN 0.418 nan 8.270 nan 0.000 0.729 80 V N -0.235 119.678 119.914 -0.001 0.000 2.901 80 V HA 0.108 4.228 4.120 -0.000 0.000 0.307 80 V C -1.495 174.592 176.094 -0.012 0.000 1.084 80 V CA -0.159 62.137 62.300 -0.007 0.000 1.184 80 V CB 0.686 32.510 31.823 0.002 0.000 0.941 80 V HN 0.291 nan 8.190 nan 0.000 0.493 81 P HA -0.190 nan 4.420 nan 0.000 0.217 81 P C 1.565 178.857 177.300 -0.013 0.000 1.148 81 P CA 1.740 64.822 63.100 -0.029 0.000 0.828 81 P CB -0.038 31.630 31.700 -0.054 0.000 0.783 82 Q N -0.801 118.995 119.800 -0.006 0.000 2.444 82 Q HA 0.110 4.450 4.340 -0.000 0.000 0.206 82 Q C 0.434 176.437 176.000 0.006 0.000 0.948 82 Q CA 0.324 56.128 55.803 0.001 0.000 0.946 82 Q CB -0.296 28.444 28.738 0.004 0.000 1.027 82 Q HN 0.048 nan 8.270 nan 0.000 0.513 83 A N 1.193 124.017 122.820 0.006 0.000 2.309 83 A HA 0.496 4.816 4.320 -0.000 0.000 0.298 83 A C -0.108 177.482 177.584 0.010 0.000 1.165 83 A CA -0.618 51.426 52.037 0.011 0.000 0.821 83 A CB 1.080 20.089 19.000 0.015 0.000 1.102 83 A HN 0.124 nan 8.150 nan 0.000 0.500 84 V N 4.204 124.125 119.914 0.012 0.000 2.599 84 V HA 0.100 4.220 4.120 -0.000 0.000 0.300 84 V C 0.644 176.745 176.094 0.012 0.000 1.034 84 V CA 0.568 62.874 62.300 0.011 0.000 1.115 84 V CB 0.338 32.168 31.823 0.012 0.000 0.934 84 V HN 1.051 nan 8.190 nan 0.000 0.485 85 K N 1.114 121.520 120.400 0.011 0.000 3.553 85 K HA -0.143 4.177 4.320 -0.000 0.000 0.303 85 K C 0.613 177.220 176.600 0.012 0.000 1.327 85 K CA 1.155 57.450 56.287 0.013 0.000 0.983 85 K CB -1.966 30.542 32.500 0.014 0.000 1.275 85 K HN 1.013 nan 8.250 nan 0.000 0.453 86 G N 1.320 110.125 108.800 0.009 0.000 2.580 86 G HA2 0.387 4.347 3.960 -0.000 0.000 0.278 86 G HA3 0.387 4.347 3.960 -0.000 0.000 0.278 86 G C 0.286 175.186 174.900 -0.000 0.000 1.212 86 G CA -0.219 44.883 45.100 0.005 0.000 0.939 86 G HN 0.336 nan 8.290 nan 0.000 0.513 87 R N -1.215 119.280 120.500 -0.007 0.000 2.774 87 R HA 0.358 4.698 4.340 -0.000 0.000 0.269 87 R C 0.034 176.316 176.300 -0.030 0.000 1.068 87 R CA -0.189 55.901 56.100 -0.018 0.000 1.180 87 R CB 0.330 30.611 30.300 -0.031 0.000 1.077 87 R HN 0.296 nan 8.270 nan 0.000 0.513 88 S N 0.258 115.939 115.700 -0.033 0.000 2.465 88 S HA 0.309 4.779 4.470 -0.000 0.000 0.279 88 S C 1.157 175.705 174.600 -0.085 0.000 1.201 88 S CA -0.062 58.116 58.200 -0.036 0.000 1.053 88 S CB 1.130 64.323 63.200 -0.013 0.000 0.953 88 S HN 0.696 nan 8.310 nan 0.000 0.488 89 A N 4.657 127.401 122.820 -0.127 0.000 1.865 89 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 89 A C 0.859 178.145 177.584 -0.497 0.000 1.191 89 A CA 1.323 53.178 52.037 -0.303 0.000 0.623 89 A CB -0.374 18.443 19.000 -0.305 0.000 0.826 89 A HN 0.913 nan 8.150 nan 0.000 0.444 90 H N -0.773 118.289 119.070 -0.014 0.000 2.429 90 H HA 0.304 4.860 4.556 -0.000 0.000 0.231 90 H C -2.607 172.710 175.328 -0.019 0.000 1.416 90 H CA -1.733 54.303 56.048 -0.020 0.000 1.443 90 H CB 0.107 29.860 29.762 -0.016 0.000 1.591 90 H HN 0.471 nan 8.280 nan 0.000 0.507 91 P HA 0.283 nan 4.420 nan 0.000 0.276 91 P C -2.741 174.556 177.300 -0.005 0.000 1.261 91 P CA -1.587 61.529 63.100 0.027 0.000 0.800 91 P CB 0.735 32.438 31.700 0.005 0.000 1.066 92 P HA 0.208 nan 4.420 nan 0.000 0.269 92 P C -0.573 176.608 177.300 -0.198 0.000 1.209 92 P CA 0.342 63.341 63.100 -0.169 0.000 0.776 92 P CB 0.314 31.886 31.700 -0.213 0.000 0.876 93 K N 0.947 121.200 120.400 -0.246 0.000 2.371 93 K HA 0.308 4.628 4.320 -0.000 0.000 0.251 93 K C 0.994 177.472 176.600 -0.202 0.000 0.934 93 K CA -0.611 55.572 56.287 -0.174 0.000 0.798 93 K CB 1.459 33.895 32.500 -0.106 0.000 1.204 93 K HN 0.179 nan 8.250 nan 0.000 0.427 94 T N 1.651 116.122 114.554 -0.137 0.000 2.746 94 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 94 T C 0.931 175.584 174.700 -0.078 0.000 1.039 94 T CA 1.771 63.812 62.100 -0.099 0.000 1.142 94 T CB -0.034 68.805 68.868 -0.049 0.000 0.866 94 T HN 0.561 nan 8.240 nan 0.000 0.444 95 E N 1.195 121.355 120.200 -0.067 0.000 2.267 95 E HA -0.009 4.341 4.350 -0.000 0.000 0.197 95 E C 1.000 177.569 176.600 -0.052 0.000 0.998 95 E CA 0.521 56.892 56.400 -0.050 0.000 0.830 95 E CB -0.130 29.543 29.700 -0.044 0.000 0.751 95 E HN 0.424 nan 8.360 nan 0.000 0.491 96 K N 1.966 122.321 120.400 -0.075 0.000 2.451 96 K HA -0.062 4.258 4.320 -0.000 0.000 0.280 96 K C -0.440 176.132 176.600 -0.048 0.000 1.020 96 K CA -0.147 56.099 56.287 -0.068 0.000 1.008 96 K CB 0.447 32.888 32.500 -0.097 0.000 0.917 96 K HN -0.142 nan 8.250 nan 0.000 0.478 97 D N 4.142 124.523 120.400 -0.031 0.000 2.352 97 D HA 0.064 4.704 4.640 -0.000 0.000 0.245 97 D C -0.005 176.289 176.300 -0.010 0.000 1.224 97 D CA 0.031 54.021 54.000 -0.017 0.000 0.879 97 D CB 0.586 41.378 40.800 -0.013 0.000 1.057 97 D HN 0.491 nan 8.370 nan 0.000 0.491 98 R N 1.501 122.001 120.500 -0.000 0.000 2.388 98 R HA 0.116 4.456 4.340 -0.000 0.000 0.247 98 R C 0.632 176.943 176.300 0.018 0.000 0.931 98 R CA -0.286 55.823 56.100 0.015 0.000 1.082 98 R CB 0.316 30.638 30.300 0.037 0.000 1.135 98 R HN 0.343 nan 8.270 nan 0.000 0.525 99 S N -0.139 115.568 115.700 0.011 0.000 2.654 99 S HA 0.512 4.982 4.470 -0.000 0.000 0.283 99 S C -0.123 174.482 174.600 0.008 0.000 1.180 99 S CA -0.814 57.393 58.200 0.011 0.000 1.021 99 S CB 1.391 64.597 63.200 0.009 0.000 1.018 99 S HN 0.067 nan 8.310 nan 0.000 0.532 100 L N 1.776 123.004 121.223 0.008 0.000 2.333 100 L HA 0.524 4.864 4.340 -0.000 0.000 0.280 100 L C -0.671 176.202 176.870 0.004 0.000 1.004 100 L CA -0.840 54.003 54.840 0.006 0.000 0.820 100 L CB 1.728 43.791 42.059 0.007 0.000 1.247 100 L HN 0.666 nan 8.230 nan 0.000 0.416 101 D N 2.226 122.627 120.400 0.002 0.000 2.354 101 D HA 0.660 5.300 4.640 -0.000 0.000 0.247 101 D C -0.974 175.327 176.300 0.001 0.000 1.138 101 D CA 0.075 54.076 54.000 0.002 0.000 0.958 101 D CB 1.565 42.365 40.800 0.001 0.000 1.144 101 D HN 0.094 nan 8.370 nan 0.000 0.458 102 L N 1.753 122.976 121.223 0.001 0.000 2.641 102 L HA 0.310 4.650 4.340 -0.000 0.000 0.261 102 L C -1.580 175.289 176.870 -0.000 0.000 0.926 102 L CA -0.660 54.181 54.840 0.000 0.000 0.917 102 L CB 1.578 43.638 42.059 0.001 0.000 1.361 102 L HN 0.221 nan 8.230 nan 0.000 0.417 103 N N 3.006 121.705 118.700 -0.001 0.000 2.412 103 N HA 0.046 4.786 4.740 -0.000 0.000 0.254 103 N C 0.577 176.086 175.510 -0.002 0.000 1.232 103 N CA 0.010 53.059 53.050 -0.001 0.000 0.880 103 N CB 0.658 39.143 38.487 -0.002 0.000 1.076 103 N HN 0.574 nan 8.380 nan 0.000 0.458 104 D N 1.956 122.355 120.400 -0.001 0.000 2.123 104 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 104 D C 1.224 177.522 176.300 -0.004 0.000 0.992 104 D CA 1.390 55.389 54.000 -0.002 0.000 0.833 104 D CB 0.232 41.031 40.800 -0.001 0.000 0.954 104 D HN 0.508 nan 8.370 nan 0.000 0.455 105 K N 0.601 120.998 120.400 -0.004 0.000 2.026 105 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 105 K C 2.144 178.740 176.600 -0.007 0.000 1.048 105 K CA 0.857 57.141 56.287 -0.005 0.000 0.929 105 K CB -0.056 32.441 32.500 -0.005 0.000 0.713 105 K HN 0.114 nan 8.250 nan 0.000 0.439 106 E N 0.614 120.811 120.200 -0.006 0.000 2.077 106 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 106 E C 2.180 178.776 176.600 -0.007 0.000 0.989 106 E CA 1.030 57.427 56.400 -0.006 0.000 0.800 106 E CB 0.127 29.825 29.700 -0.004 0.000 0.746 106 E HN 0.144 nan 8.360 nan 0.000 0.452 107 R N 0.268 120.765 120.500 -0.006 0.000 2.075 107 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 107 R C 2.269 178.564 176.300 -0.009 0.000 1.126 107 R CA 1.635 57.731 56.100 -0.006 0.000 0.963 107 R CB 0.003 30.301 30.300 -0.003 0.000 0.858 107 R HN 0.230 nan 8.270 nan 0.000 0.435 108 Q N 0.234 120.028 119.800 -0.010 0.000 2.124 108 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 108 Q C 2.096 178.083 176.000 -0.021 0.000 0.977 108 Q CA 1.255 57.050 55.803 -0.014 0.000 0.850 108 Q CB -0.128 28.603 28.738 -0.012 0.000 0.901 108 Q HN 0.231 nan 8.270 nan 0.000 0.429 109 L N 0.562 121.774 121.223 -0.019 0.000 2.083 109 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 109 L C 2.074 178.928 176.870 -0.026 0.000 1.083 109 L CA 2.011 56.838 54.840 -0.022 0.000 0.752 109 L CB -0.686 41.363 42.059 -0.016 0.000 0.899 109 L HN 0.106 nan 8.230 nan 0.000 0.433 110 A N -1.304 121.504 122.820 -0.020 0.000 1.968 110 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 110 A C 2.231 179.799 177.584 -0.027 0.000 1.169 110 A CA 1.585 53.610 52.037 -0.019 0.000 0.638 110 A CB -0.917 18.076 19.000 -0.012 0.000 0.812 110 A HN 0.297 nan 8.150 nan 0.000 0.446 111 V N 0.104 120.001 119.914 -0.028 0.000 2.261 111 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 111 V C 2.636 178.691 176.094 -0.064 0.000 1.047 111 V CA 2.350 64.629 62.300 -0.035 0.000 1.015 111 V CB -0.821 30.986 31.823 -0.027 0.000 0.642 111 V HN 0.544 nan 8.190 nan 0.000 0.446 112 R N -0.135 120.320 120.500 -0.074 0.000 2.091 112 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 112 R C 2.660 178.888 176.300 -0.121 0.000 1.136 112 R CA 1.681 57.712 56.100 -0.116 0.000 0.959 112 R CB -0.612 29.635 30.300 -0.089 0.000 0.856 112 R HN 0.453 nan 8.270 nan 0.000 0.437 113 S N 0.101 115.757 115.700 -0.073 0.000 2.383 113 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 113 S C 1.976 176.544 174.600 -0.052 0.000 1.026 113 S CA 1.092 59.259 58.200 -0.056 0.000 0.981 113 S CB -0.083 63.098 63.200 -0.031 0.000 0.818 113 S HN 0.455 nan 8.310 nan 0.000 0.472 114 A N 0.925 123.717 122.820 -0.048 0.000 1.968 114 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 114 A C 2.022 179.581 177.584 -0.041 0.000 1.169 114 A CA 1.020 53.040 52.037 -0.029 0.000 0.638 114 A CB -0.608 18.381 19.000 -0.018 0.000 0.812 114 A HN 0.503 nan 8.150 nan 0.000 0.446 115 L N -0.218 120.940 121.223 -0.108 0.000 2.027 115 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 115 L C 2.808 179.530 176.870 -0.247 0.000 1.074 115 L CA 2.016 56.731 54.840 -0.208 0.000 0.745 115 L CB -1.075 40.735 42.059 -0.416 0.000 0.898 115 L HN 0.368 nan 8.230 nan 0.000 0.433 116 A N -0.886 121.800 122.820 -0.224 0.000 1.972 116 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 116 A C 2.373 179.980 177.584 0.039 0.000 1.169 116 A CA 1.573 53.563 52.037 -0.078 0.000 0.635 116 A CB -0.930 18.033 19.000 -0.062 0.000 0.810 116 A HN 0.472 nan 8.150 nan 0.000 0.446 117 A N -1.215 121.616 122.820 0.018 0.000 2.125 117 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 117 A C 2.115 179.739 177.584 0.067 0.000 1.156 117 A CA 1.976 54.038 52.037 0.042 0.000 0.671 117 A CB -0.971 18.046 19.000 0.029 0.000 0.794 117 A HN 0.402 nan 8.150 nan 0.000 0.459 118 T N -0.282 114.333 114.554 0.101 0.000 2.995 118 T HA 0.141 4.491 4.350 -0.000 0.000 0.269 118 T C 1.664 176.448 174.700 0.140 0.000 1.091 118 T CA 1.088 63.269 62.100 0.134 0.000 1.128 118 T CB -0.134 68.895 68.868 0.269 0.000 0.891 118 T HN 0.531 nan 8.240 nan 0.000 0.492 119 A N 0.840 123.773 122.820 0.188 0.000 2.337 119 A HA 0.182 4.502 4.320 -0.000 0.000 0.227 119 A C 0.600 178.225 177.584 0.068 0.000 1.259 119 A CA -0.141 51.966 52.037 0.117 0.000 0.870 119 A CB 0.108 19.213 19.000 0.174 0.000 0.927 119 A HN 0.228 nan 8.150 nan 0.000 0.497 120 D N 0.281 120.722 120.400 0.067 0.000 2.462 120 D HA 0.519 5.159 4.640 -0.000 0.000 0.249 120 D C 1.194 177.541 176.300 0.079 0.000 1.117 120 D CA 0.359 54.397 54.000 0.064 0.000 0.900 120 D CB 1.097 41.934 40.800 0.061 0.000 1.039 120 D HN 0.095 nan 8.370 nan 0.000 0.516 121 A N 3.728 126.605 122.820 0.095 0.000 2.009 121 A HA -0.243 4.077 4.320 -0.000 0.000 0.222 121 A C 1.694 179.400 177.584 0.204 0.000 1.175 121 A CA 1.549 53.694 52.037 0.180 0.000 0.651 121 A CB -0.079 19.038 19.000 0.194 0.000 0.815 121 A HN 0.548 nan 8.150 nan 0.000 0.459 122 D N -0.286 120.187 120.400 0.122 0.000 2.123 122 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 122 D C 2.034 178.396 176.300 0.105 0.000 0.976 122 D CA 0.992 55.050 54.000 0.097 0.000 0.831 122 D CB -0.282 40.554 40.800 0.061 0.000 0.974 122 D HN 0.470 nan 8.370 nan 0.000 0.469 123 L N 0.793 122.073 121.223 0.095 0.000 2.017 123 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 123 L C 2.638 179.584 176.870 0.128 0.000 1.073 123 L CA 0.758 55.651 54.840 0.090 0.000 0.745 123 L CB -0.387 41.715 42.059 0.071 0.000 0.894 123 L HN -0.070 nan 8.230 nan 0.000 0.432 124 V N 0.049 120.051 119.914 0.147 0.000 2.392 124 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 124 V C 2.661 178.967 176.094 0.354 0.000 1.059 124 V CA 1.887 64.300 62.300 0.190 0.000 1.051 124 V CB -0.934 30.912 31.823 0.038 0.000 0.658 124 V HN 0.512 nan 8.190 nan 0.000 0.455 125 A N -0.576 122.450 122.820 0.343 0.000 1.968 125 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 125 A C 2.004 179.675 177.584 0.144 0.000 1.169 125 A CA 1.539 53.732 52.037 0.260 0.000 0.638 125 A CB -0.428 18.627 19.000 0.092 0.000 0.812 125 A HN 0.522 nan 8.150 nan 0.000 0.446 126 D N -0.511 119.958 120.400 0.116 0.000 2.144 126 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 126 D C 2.019 178.359 176.300 0.066 0.000 0.978 126 D CA 0.982 55.024 54.000 0.070 0.000 0.833 126 D CB -0.299 40.535 40.800 0.057 0.000 0.961 126 D HN 0.476 nan 8.370 nan 0.000 0.470 127 R N -0.164 120.397 120.500 0.102 0.000 2.159 127 R HA -0.125 4.215 4.340 -0.000 0.000 0.237 127 R C 1.285 177.577 176.300 -0.012 0.000 1.131 127 R CA 1.648 57.789 56.100 0.069 0.000 0.982 127 R CB 0.101 30.491 30.300 0.150 0.000 0.868 127 R HN 0.313 nan 8.270 nan 0.000 0.453 128 G N -1.570 107.243 108.800 0.021 0.000 2.421 128 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.188 128 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.188 128 G C -0.524 174.363 174.900 -0.023 0.000 1.001 128 G CA -0.042 45.031 45.100 -0.044 0.000 0.693 128 G HN 0.479 nan 8.290 nan 0.000 0.479 129 H N 1.714 120.858 119.070 0.124 0.000 2.948 129 H HA 0.447 5.003 4.556 -0.000 0.000 0.351 129 H C 0.054 175.546 175.328 0.272 0.000 1.079 129 H CA 0.683 56.839 56.048 0.180 0.000 1.407 129 H CB 0.637 30.497 29.762 0.164 0.000 1.373 129 H HN 0.098 nan 8.280 nan 0.000 0.605 130 E N 3.292 123.700 120.200 0.345 0.000 2.156 130 E HA 0.332 4.682 4.350 -0.000 0.000 0.279 130 E C -0.790 176.019 176.600 0.349 0.000 0.965 130 E CA -0.482 56.041 56.400 0.204 0.000 0.789 130 E CB 1.171 30.922 29.700 0.086 0.000 1.098 130 E HN 0.539 nan 8.360 nan 0.000 0.397 131 F N -0.930 119.031 119.950 0.019 0.000 2.769 131 F HA 0.350 4.877 4.527 -0.000 0.000 0.313 131 F C -1.202 174.599 175.800 0.001 0.000 1.146 131 F CA -1.040 56.962 58.000 0.003 0.000 0.934 131 F CB 1.257 40.247 39.000 -0.016 0.000 1.283 131 F HN -0.004 nan 8.300 nan 0.000 0.443 132 D N 2.847 123.286 120.400 0.064 0.000 2.483 132 D HA 0.317 4.957 4.640 -0.000 0.000 0.281 132 D C -0.778 175.577 176.300 0.092 0.000 1.174 132 D CA -0.042 53.951 54.000 -0.013 0.000 0.938 132 D CB 1.362 42.163 40.800 0.000 0.000 1.002 132 D HN 0.663 nan 8.370 nan 0.000 0.501 133 R N 0.617 121.225 120.500 0.181 0.000 2.739 133 R HA 0.226 4.566 4.340 -0.000 0.000 0.271 133 R C -0.620 175.800 176.300 0.201 0.000 1.010 133 R CA -0.467 55.758 56.100 0.207 0.000 0.897 133 R CB 1.968 32.420 30.300 0.252 0.000 1.236 133 R HN -0.123 nan 8.270 nan 0.000 0.466 134 D N 0.498 120.977 120.400 0.132 0.000 2.514 134 D HA 0.049 4.689 4.640 -0.000 0.000 0.249 134 D C -0.517 175.842 176.300 0.098 0.000 1.036 134 D CA 0.595 54.660 54.000 0.108 0.000 0.911 134 D CB 0.631 41.471 40.800 0.067 0.000 1.145 134 D HN 0.457 nan 8.370 nan 0.000 0.495 135 E N 0.954 121.201 120.200 0.078 0.000 2.283 135 E HA 0.460 4.810 4.350 -0.000 0.000 0.278 135 E C -0.718 175.886 176.600 0.006 0.000 1.027 135 E CA -0.231 56.196 56.400 0.045 0.000 0.843 135 E CB 2.739 32.478 29.700 0.065 0.000 1.062 135 E HN -0.234 nan 8.360 nan 0.000 0.401 136 V N 4.023 123.922 119.914 -0.027 0.000 3.023 136 V HA 0.288 4.408 4.120 -0.000 0.000 0.294 136 V C -2.369 173.680 176.094 -0.075 0.000 1.324 136 V CA -1.738 60.514 62.300 -0.080 0.000 0.979 136 V CB 2.547 34.299 31.823 -0.118 0.000 1.093 136 V HN 0.620 nan 8.190 nan 0.000 0.434 137 P HA 0.187 nan 4.420 nan 0.000 0.274 137 P C -0.685 176.571 177.300 -0.074 0.000 1.260 137 P CA 0.024 63.098 63.100 -0.043 0.000 0.793 137 P CB 0.782 32.581 31.700 0.166 0.000 1.048 138 V N 1.105 120.963 119.914 -0.094 0.000 2.385 138 V HA 0.128 4.248 4.120 -0.000 0.000 0.269 138 V C 0.629 176.702 176.094 -0.035 0.000 1.043 138 V CA -0.400 61.832 62.300 -0.114 0.000 0.906 138 V CB 1.066 32.753 31.823 -0.228 0.000 0.995 138 V HN 0.221 nan 8.190 nan 0.000 0.467 139 V N 6.158 126.094 119.914 0.037 0.000 2.532 139 V HA 0.614 4.734 4.120 -0.000 0.000 0.295 139 V C 0.009 176.169 176.094 0.110 0.000 1.041 139 V CA -0.317 62.019 62.300 0.060 0.000 0.926 139 V CB 1.889 33.721 31.823 0.015 0.000 0.992 139 V HN 0.628 nan 8.190 nan 0.000 0.457 140 V N 2.402 122.350 119.914 0.057 0.000 3.078 140 V HA 0.513 4.633 4.120 -0.000 0.000 0.311 140 V C 0.083 176.231 176.094 0.090 0.000 1.138 140 V CA -0.764 61.580 62.300 0.074 0.000 1.007 140 V CB 2.615 34.413 31.823 -0.042 0.000 1.045 140 V HN 0.983 nan 8.190 nan 0.000 0.432 141 S N 0.344 116.113 115.700 0.115 0.000 2.579 141 S HA 0.074 4.544 4.470 -0.000 0.000 0.275 141 S C 0.520 175.207 174.600 0.144 0.000 1.345 141 S CA -0.245 58.020 58.200 0.107 0.000 1.031 141 S CB 0.448 63.706 63.200 0.096 0.000 0.892 141 S HN 0.727 nan 8.310 nan 0.000 0.529 142 D N 0.856 121.327 120.400 0.118 0.000 2.403 142 D HA -0.059 4.581 4.640 -0.000 0.000 0.227 142 D C 0.553 176.935 176.300 0.136 0.000 0.995 142 D CA 0.654 54.733 54.000 0.132 0.000 0.928 142 D CB -0.246 40.609 40.800 0.092 0.000 0.887 142 D HN 0.592 nan 8.370 nan 0.000 0.529 143 D N -0.287 120.192 120.400 0.132 0.000 2.347 143 D HA -0.098 4.542 4.640 -0.000 0.000 0.215 143 D C 1.639 178.009 176.300 0.118 0.000 0.976 143 D CA -0.010 54.050 54.000 0.099 0.000 0.884 143 D CB -0.239 40.609 40.800 0.079 0.000 0.915 143 D HN 0.242 nan 8.370 nan 0.000 0.526 144 F N 2.171 122.146 119.950 0.042 0.000 2.202 144 F HA -0.141 4.386 4.527 -0.000 0.000 0.301 144 F C 1.971 177.784 175.800 0.022 0.000 1.082 144 F CA 1.250 59.275 58.000 0.041 0.000 1.313 144 F CB 0.120 39.162 39.000 0.071 0.000 1.024 144 F HN -0.131 nan 8.300 nan 0.000 0.495 145 E N -0.308 119.933 120.200 0.068 0.000 2.265 145 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 145 E C 1.120 177.655 176.600 -0.108 0.000 0.996 145 E CA 1.062 57.446 56.400 -0.028 0.000 0.832 145 E CB -0.193 29.545 29.700 0.063 0.000 0.756 145 E HN 0.533 nan 8.360 nan 0.000 0.491 146 D N 0.177 120.522 120.400 -0.091 0.000 2.339 146 D HA 0.055 4.695 4.640 -0.000 0.000 0.217 146 D C 0.670 176.891 176.300 -0.132 0.000 1.050 146 D CA 0.123 54.071 54.000 -0.086 0.000 0.856 146 D CB 0.358 41.134 40.800 -0.040 0.000 0.922 146 D HN 0.124 nan 8.370 nan 0.000 0.518 147 L N 0.503 121.590 121.223 -0.226 0.000 2.483 147 L HA 0.003 4.343 4.340 -0.000 0.000 0.275 147 L C 1.486 178.229 176.870 -0.211 0.000 1.220 147 L CA -0.167 54.530 54.840 -0.238 0.000 0.833 147 L CB 1.325 43.154 42.059 -0.384 0.000 1.102 147 L HN -0.189 nan 8.230 nan 0.000 0.490 148 V N -0.509 119.312 119.914 -0.155 0.000 3.159 148 V HA 0.099 4.219 4.120 -0.000 0.000 0.234 148 V C 0.358 176.383 176.094 -0.116 0.000 1.313 148 V CA 0.263 62.488 62.300 -0.125 0.000 1.271 148 V CB 0.453 32.224 31.823 -0.085 0.000 1.053 148 V HN 0.574 nan 8.190 nan 0.000 0.476 149 K N 1.242 121.582 120.400 -0.100 0.000 2.234 149 K HA 0.341 4.661 4.320 -0.000 0.000 0.282 149 K C 1.068 177.614 176.600 -0.090 0.000 1.039 149 K CA 0.004 56.243 56.287 -0.081 0.000 0.928 149 K CB 1.332 33.798 32.500 -0.057 0.000 1.039 149 K HN 0.152 nan 8.250 nan 0.000 0.470 150 T N 2.142 116.649 114.554 -0.079 0.000 2.720 150 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 150 T C 1.649 176.323 174.700 -0.042 0.000 1.037 150 T CA 1.362 63.419 62.100 -0.073 0.000 1.144 150 T CB 0.086 68.923 68.868 -0.052 0.000 0.864 150 T HN 0.473 nan 8.240 nan 0.000 0.444 151 Q N 0.801 120.581 119.800 -0.032 0.000 2.152 151 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 151 Q C 2.277 178.265 176.000 -0.020 0.000 0.985 151 Q CA 1.302 57.092 55.803 -0.021 0.000 0.863 151 Q CB -0.276 28.448 28.738 -0.022 0.000 0.904 151 Q HN 0.664 nan 8.270 nan 0.000 0.422 152 E N -0.006 120.177 120.200 -0.029 0.000 2.110 152 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 152 E C 2.073 178.679 176.600 0.010 0.000 0.988 152 E CA 1.077 57.465 56.400 -0.019 0.000 0.804 152 E CB 0.134 29.811 29.700 -0.039 0.000 0.745 152 E HN 0.111 nan 8.360 nan 0.000 0.458 153 V N 0.625 120.541 119.914 0.002 0.000 2.626 153 V HA -0.199 3.921 4.120 -0.000 0.000 0.252 153 V C 2.218 178.384 176.094 0.119 0.000 1.067 153 V CA 0.993 63.345 62.300 0.087 0.000 1.081 153 V CB -0.233 31.601 31.823 0.019 0.000 0.686 153 V HN 0.136 nan 8.190 nan 0.000 0.468 154 V N -0.208 119.742 119.914 0.059 0.000 2.261 154 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 154 V C 2.579 178.654 176.094 -0.032 0.000 1.047 154 V CA 2.363 64.682 62.300 0.031 0.000 1.015 154 V CB -0.709 31.097 31.823 -0.028 0.000 0.642 154 V HN 0.554 nan 8.190 nan 0.000 0.446 155 S N 0.123 115.809 115.700 -0.024 0.000 2.353 155 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 155 S C 1.921 176.530 174.600 0.016 0.000 1.035 155 S CA 1.991 60.176 58.200 -0.023 0.000 1.025 155 S CB -0.533 62.663 63.200 -0.007 0.000 0.902 155 S HN 0.444 nan 8.310 nan 0.000 0.440 156 L N 1.923 123.185 121.223 0.064 0.000 2.042 156 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 156 L C 1.930 178.847 176.870 0.078 0.000 1.076 156 L CA 1.672 56.568 54.840 0.093 0.000 0.749 156 L CB -0.737 41.425 42.059 0.171 0.000 0.893 156 L HN 0.310 nan 8.230 nan 0.000 0.432 157 L N -0.914 120.378 121.223 0.115 0.000 2.141 157 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 157 L C 2.477 179.405 176.870 0.097 0.000 1.094 157 L CA 1.305 56.222 54.840 0.128 0.000 0.763 157 L CB -0.589 41.619 42.059 0.248 0.000 0.908 157 L HN 0.367 nan 8.230 nan 0.000 0.437 158 E N 0.305 120.529 120.200 0.040 0.000 2.107 158 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 158 E C 2.275 178.886 176.600 0.019 0.000 0.982 158 E CA 1.013 57.419 56.400 0.011 0.000 0.809 158 E CB -0.123 29.520 29.700 -0.095 0.000 0.756 158 E HN 0.474 nan 8.360 nan 0.000 0.459 159 A N 0.846 123.674 122.820 0.013 0.000 2.067 159 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 159 A C 1.880 179.461 177.584 -0.006 0.000 1.158 159 A CA 0.749 52.795 52.037 0.015 0.000 0.661 159 A CB -0.195 18.823 19.000 0.029 0.000 0.801 159 A HN 0.135 nan 8.150 nan 0.000 0.452 160 L N -0.525 120.680 121.223 -0.031 0.000 2.700 160 L HA 0.098 4.438 4.340 -0.000 0.000 0.234 160 L C -0.347 176.494 176.870 -0.049 0.000 1.156 160 L CA -0.092 54.681 54.840 -0.111 0.000 0.946 160 L CB -0.210 41.736 42.059 -0.188 0.000 1.216 160 L HN 0.307 nan 8.230 nan 0.000 0.493 161 D N -0.137 120.272 120.400 0.016 0.000 2.811 161 D HA -0.189 4.451 4.640 -0.000 0.000 0.231 161 D C 0.808 177.166 176.300 0.097 0.000 1.157 161 D CA 0.763 54.797 54.000 0.057 0.000 0.716 161 D CB -1.111 39.717 40.800 0.046 0.000 1.077 161 D HN 0.220 nan 8.370 nan 0.000 0.428 162 V N -0.504 119.465 119.914 0.092 0.000 3.398 162 V HA 0.002 4.122 4.120 -0.000 0.000 0.298 162 V C 1.570 177.736 176.094 0.121 0.000 1.496 162 V CA 0.343 62.700 62.300 0.096 0.000 1.044 162 V CB 0.386 32.194 31.823 -0.025 0.000 0.880 162 V HN 0.288 nan 8.190 nan 0.000 0.443 163 H N 0.835 119.940 119.070 0.059 0.000 2.524 163 H HA 0.134 4.690 4.556 -0.000 0.000 0.282 163 H C 2.026 177.399 175.328 0.074 0.000 1.016 163 H CA 1.545 57.634 56.048 0.068 0.000 1.270 163 H CB 0.290 30.088 29.762 0.059 0.000 1.394 163 H HN 0.445 nan 8.280 nan 0.000 0.568 164 A N 0.152 122.998 122.820 0.043 0.000 2.024 164 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 164 A C 2.095 179.661 177.584 -0.031 0.000 1.164 164 A CA 1.887 53.924 52.037 0.001 0.000 0.643 164 A CB -0.517 18.520 19.000 0.060 0.000 0.806 164 A HN 0.583 nan 8.150 nan 0.000 0.451 165 D N -0.183 120.225 120.400 0.013 0.000 2.144 165 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 165 D C 1.688 177.973 176.300 -0.025 0.000 0.978 165 D CA 1.096 55.126 54.000 0.050 0.000 0.833 165 D CB -0.190 40.680 40.800 0.117 0.000 0.961 165 D HN 0.496 nan 8.370 nan 0.000 0.470 166 I N 0.369 120.863 120.570 -0.126 0.000 2.394 166 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 166 I C 1.494 177.512 176.117 -0.164 0.000 1.136 166 I CA 0.797 62.010 61.300 -0.146 0.000 1.425 166 I CB -0.150 37.721 38.000 -0.215 0.000 1.079 166 I HN -0.026 nan 8.210 nan 0.000 0.425 167 D N 0.565 120.830 120.400 -0.226 0.000 2.144 167 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 167 D C 2.187 178.459 176.300 -0.048 0.000 0.978 167 D CA 0.892 54.824 54.000 -0.113 0.000 0.833 167 D CB -0.210 40.544 40.800 -0.077 0.000 0.961 167 D HN 0.229 nan 8.370 nan 0.000 0.470 168 R N 0.632 121.109 120.500 -0.038 0.000 2.081 168 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 168 R C 1.810 178.102 176.300 -0.014 0.000 1.131 168 R CA 1.460 57.550 56.100 -0.017 0.000 0.960 168 R CB -0.132 30.164 30.300 -0.007 0.000 0.856 168 R HN 0.077 nan 8.270 nan 0.000 0.436 169 A N 0.288 123.100 122.820 -0.013 0.000 2.235 169 A HA -0.063 4.257 4.320 -0.000 0.000 0.208 169 A C 0.758 178.341 177.584 -0.001 0.000 1.172 169 A CA 0.701 52.736 52.037 -0.003 0.000 0.786 169 A CB -0.088 18.919 19.000 0.010 0.000 0.804 169 A HN 0.327 nan 8.150 nan 0.000 0.479 170 D N 1.213 121.608 120.400 -0.008 0.000 3.085 170 D HA 0.174 4.814 4.640 -0.000 0.000 0.243 170 D C -0.555 175.748 176.300 0.004 0.000 1.232 170 D CA 0.230 54.229 54.000 -0.002 0.000 0.913 170 D CB -0.532 40.267 40.800 -0.002 0.000 1.108 170 D HN 0.526 nan 8.370 nan 0.000 0.468 171 E N -0.057 120.148 120.200 0.008 0.000 2.367 171 E HA 0.135 4.485 4.350 -0.000 0.000 0.292 171 E C -0.611 176.008 176.600 0.031 0.000 0.900 171 E CA -0.610 55.801 56.400 0.018 0.000 0.807 171 E CB 1.194 30.903 29.700 0.016 0.000 1.337 171 E HN 0.160 nan 8.360 nan 0.000 0.394 172 T N 0.120 114.703 114.554 0.049 0.000 2.913 172 T HA 0.390 4.740 4.350 -0.000 0.000 0.287 172 T C 0.003 174.776 174.700 0.122 0.000 1.008 172 T CA -0.803 61.353 62.100 0.093 0.000 1.067 172 T CB 1.859 70.796 68.868 0.116 0.000 0.996 172 T HN 0.292 nan 8.240 nan 0.000 0.513 173 K N 2.223 122.696 120.400 0.120 0.000 2.182 173 K HA 0.469 4.789 4.320 -0.000 0.000 0.262 173 K C -0.938 175.697 176.600 0.058 0.000 0.957 173 K CA -0.908 55.422 56.287 0.073 0.000 0.842 173 K CB 1.029 33.550 32.500 0.036 0.000 1.099 173 K HN 0.698 nan 8.250 nan 0.000 0.438 174 I N 5.350 125.912 120.570 -0.015 0.000 2.287 174 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 174 I C 0.015 176.061 176.117 -0.118 0.000 1.069 174 I CA -0.520 60.680 61.300 -0.166 0.000 1.237 174 I CB 0.848 38.734 38.000 -0.190 0.000 1.418 174 I HN 0.518 nan 8.210 nan 0.000 0.481 175 K N 4.458 124.788 120.400 -0.115 0.000 2.518 175 K HA 0.221 4.541 4.320 -0.000 0.000 0.276 175 K C 0.321 176.877 176.600 -0.073 0.000 0.974 175 K CA -0.222 56.021 56.287 -0.074 0.000 0.986 175 K CB 0.460 32.923 32.500 -0.062 0.000 0.901 175 K HN 0.652 nan 8.250 nan 0.000 0.497 176 A N 1.806 124.596 122.820 -0.049 0.000 2.354 176 A HA 0.626 4.946 4.320 -0.000 0.000 0.269 176 A C 0.527 178.086 177.584 -0.041 0.000 1.109 176 A CA 0.445 52.457 52.037 -0.043 0.000 0.800 176 A CB 0.219 19.201 19.000 -0.030 0.000 1.045 176 A HN 0.834 nan 8.150 nan 0.000 0.489 177 G N 0.440 109.216 108.800 -0.040 0.000 2.603 177 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.686 177 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.686 177 G C 0.049 174.923 174.900 -0.042 0.000 1.286 177 G CA -0.018 45.060 45.100 -0.036 0.000 0.871 177 G HN 0.775 nan 8.290 nan 0.000 0.568 178 Q N 0.009 119.787 119.800 -0.036 0.000 2.466 178 Q HA 0.103 4.443 4.340 -0.000 0.000 0.210 178 Q C 2.458 178.434 176.000 -0.040 0.000 0.961 178 Q CA 0.832 56.613 55.803 -0.037 0.000 0.953 178 Q CB -0.058 28.662 28.738 -0.031 0.000 1.011 178 Q HN 0.929 nan 8.270 nan 0.000 0.516 179 G N 0.457 109.232 108.800 -0.043 0.000 2.448 179 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 179 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 179 G C 1.387 176.261 174.900 -0.043 0.000 1.127 179 G CA 0.969 46.044 45.100 -0.041 0.000 0.766 179 G HN 0.370 nan 8.290 nan 0.000 0.552 180 S N 0.864 116.530 115.700 -0.057 0.000 2.387 180 S HA -0.046 4.424 4.470 -0.000 0.000 0.230 180 S C 2.599 177.174 174.600 -0.043 0.000 1.035 180 S CA 1.729 59.888 58.200 -0.068 0.000 1.014 180 S CB -0.390 62.756 63.200 -0.090 0.000 0.836 180 S HN 0.567 nan 8.310 nan 0.000 0.466 181 A N 0.841 123.639 122.820 -0.036 0.000 2.119 181 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 181 A C 1.970 179.543 177.584 -0.020 0.000 1.153 181 A CA 0.567 52.589 52.037 -0.025 0.000 0.692 181 A CB -0.232 18.753 19.000 -0.024 0.000 0.799 181 A HN 0.636 nan 8.150 nan 0.000 0.458 182 R N -1.442 119.044 120.500 -0.023 0.000 2.468 182 R HA 0.307 4.647 4.340 -0.000 0.000 0.280 182 R C 0.957 177.251 176.300 -0.009 0.000 0.963 182 R CA 0.457 56.545 56.100 -0.020 0.000 1.083 182 R CB 0.254 30.535 30.300 -0.032 0.000 1.200 182 R HN 0.558 nan 8.270 nan 0.000 0.541 183 G N 2.012 110.811 108.800 -0.002 0.000 2.157 183 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.239 183 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.239 183 G C 0.293 175.209 174.900 0.027 0.000 0.982 183 G CA -0.386 44.724 45.100 0.017 0.000 0.650 183 G HN 0.324 nan 8.290 nan 0.000 0.527 184 R N 0.139 120.642 120.500 0.006 0.000 3.335 184 R HA 0.371 4.711 4.340 -0.000 0.000 0.337 184 R C 1.436 177.722 176.300 -0.022 0.000 1.283 184 R CA -0.019 56.086 56.100 0.009 0.000 1.246 184 R CB 0.528 30.824 30.300 -0.006 0.000 1.464 184 R HN 0.305 nan 8.270 nan 0.000 0.607 185 K N 0.389 120.765 120.400 -0.040 0.000 2.062 185 K HA -0.018 4.302 4.320 -0.000 0.000 0.205 185 K C -0.203 176.207 176.600 -0.317 0.000 1.051 185 K CA 1.237 57.385 56.287 -0.232 0.000 0.941 185 K CB 0.269 32.544 32.500 -0.374 0.000 0.719 185 K HN 0.123 nan 8.250 nan 0.000 0.440 186 Y N -0.132 120.165 120.300 -0.005 0.000 2.534 186 Y HA 0.394 4.944 4.550 -0.000 0.000 0.329 186 Y C -0.185 175.712 175.900 -0.004 0.000 1.154 186 Y CA -1.047 57.051 58.100 -0.004 0.000 1.192 186 Y CB 1.462 39.920 38.460 -0.002 0.000 1.275 186 Y HN 0.013 nan 8.280 nan 0.000 0.491 187 R N 0.485 121.094 120.500 0.181 0.000 2.690 187 R HA 0.737 5.076 4.340 -0.000 0.000 0.269 187 R C -1.923 174.424 176.300 0.078 0.000 1.037 187 R CA -1.077 55.080 56.100 0.094 0.000 0.877 187 R CB 1.781 32.112 30.300 0.051 0.000 1.255 187 R HN 0.839 nan 8.270 nan 0.000 0.467 188 R N 0.831 121.360 120.500 0.048 0.000 2.739 188 R HA 0.632 4.972 4.340 -0.000 0.000 0.271 188 R C -2.789 173.520 176.300 0.015 0.000 1.010 188 R CA -2.089 54.031 56.100 0.032 0.000 0.897 188 R CB 1.455 31.771 30.300 0.028 0.000 1.236 188 R HN 0.484 nan 8.270 nan 0.000 0.466 189 P HA 0.068 nan 4.420 nan 0.000 0.268 189 P C -0.936 176.360 177.300 -0.006 0.000 1.208 189 P CA -0.066 63.025 63.100 -0.016 0.000 0.777 189 P CB 0.641 32.324 31.700 -0.029 0.000 0.875 190 A N 1.841 124.651 122.820 -0.017 0.000 2.328 190 A HA 0.516 4.836 4.320 -0.000 0.000 0.284 190 A C 0.843 178.456 177.584 0.047 0.000 1.160 190 A CA 0.084 52.133 52.037 0.020 0.000 0.818 190 A CB 0.016 19.032 19.000 0.028 0.000 1.087 190 A HN 0.588 nan 8.150 nan 0.000 0.504 191 S N 3.131 118.887 115.700 0.095 0.000 4.337 191 S HA 0.590 5.060 4.470 -0.000 0.000 0.207 191 S C 0.322 174.995 174.600 0.122 0.000 1.031 191 S CA -0.482 57.808 58.200 0.150 0.000 1.792 191 S CB -0.546 62.710 63.200 0.093 0.000 0.767 191 S HN 0.567 nan 8.310 nan 0.000 0.736 192 I N 2.221 122.798 120.570 0.012 0.000 2.588 192 I HA 0.275 4.445 4.170 -0.000 0.000 0.283 192 I C -0.572 175.413 176.117 -0.221 0.000 1.119 192 I CA -0.417 60.751 61.300 -0.221 0.000 1.419 192 I CB 0.728 38.480 38.000 -0.413 0.000 1.394 192 I HN 0.388 nan 8.210 nan 0.000 0.562 193 L N 7.717 128.725 121.223 -0.358 0.000 2.282 193 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 193 L C -1.221 175.380 176.870 -0.448 0.000 1.033 193 L CA 0.179 54.876 54.840 -0.237 0.000 0.807 193 L CB 0.743 42.676 42.059 -0.209 0.000 1.209 193 L HN 0.218 nan 8.230 nan 0.000 0.423 194 F N 5.043 124.912 119.950 -0.135 0.000 2.388 194 F HA 0.516 5.043 4.527 -0.000 0.000 0.358 194 F C -0.105 175.602 175.800 -0.156 0.000 1.122 194 F CA -0.739 57.175 58.000 -0.144 0.000 1.056 194 F CB 1.672 40.682 39.000 0.016 0.000 1.155 194 F HN 0.103 nan 8.300 nan 0.000 0.461 195 V N 3.374 123.191 119.914 -0.163 0.000 2.328 195 V HA 0.438 4.558 4.120 -0.000 0.000 0.278 195 V C 0.215 176.322 176.094 0.022 0.000 1.021 195 V CA -0.605 61.605 62.300 -0.151 0.000 0.838 195 V CB 0.970 32.512 31.823 -0.468 0.000 0.999 195 V HN 0.910 nan 8.190 nan 0.000 0.447 196 T N 1.139 115.756 114.554 0.103 0.000 2.864 196 T HA 0.457 4.807 4.350 -0.000 0.000 0.276 196 T C 0.909 175.681 174.700 0.121 0.000 1.006 196 T CA 0.183 62.374 62.100 0.152 0.000 0.970 196 T CB 1.848 70.825 68.868 0.182 0.000 1.420 196 T HN 0.417 nan 8.240 nan 0.000 0.601 197 S N -1.303 114.465 115.700 0.113 0.000 2.731 197 S HA 0.116 4.586 4.470 -0.000 0.000 0.244 197 S C 1.106 175.746 174.600 0.068 0.000 1.084 197 S CA 0.148 58.402 58.200 0.091 0.000 0.877 197 S CB -0.288 62.967 63.200 0.091 0.000 0.798 197 S HN 0.657 nan 8.310 nan 0.000 0.496 198 D N 1.240 121.677 120.400 0.062 0.000 2.149 198 D HA 0.209 4.849 4.640 -0.000 0.000 0.206 198 D C 0.229 176.550 176.300 0.035 0.000 0.967 198 D CA 0.900 54.926 54.000 0.043 0.000 0.848 198 D CB 0.247 41.068 40.800 0.035 0.000 0.998 198 D HN 0.546 nan 8.370 nan 0.000 0.474 199 E N -0.465 119.757 120.200 0.037 0.000 2.407 199 E HA 0.338 4.688 4.350 -0.000 0.000 0.279 199 E C -2.782 173.838 176.600 0.033 0.000 1.012 199 E CA -1.832 54.584 56.400 0.026 0.000 0.800 199 E CB 2.648 32.353 29.700 0.009 0.000 1.276 199 E HN -0.208 nan 8.360 nan 0.000 0.452 200 P HA -0.048 nan 4.420 nan 0.000 0.266 200 P C -0.486 176.819 177.300 0.009 0.000 1.195 200 P CA -0.007 63.113 63.100 0.033 0.000 0.768 200 P CB 0.548 32.261 31.700 0.021 0.000 0.838 201 S N 2.070 117.782 115.700 0.019 0.000 2.457 201 S HA 0.021 4.491 4.470 -0.000 0.000 0.294 201 S C 1.109 175.639 174.600 -0.116 0.000 1.201 201 S CA -0.035 58.124 58.200 -0.068 0.000 1.112 201 S CB -0.821 62.345 63.200 -0.057 0.000 1.018 201 S HN 0.394 nan 8.310 nan 0.000 0.511 202 T N 5.071 119.556 114.554 -0.114 0.000 2.867 202 T HA -0.060 4.290 4.350 -0.000 0.000 0.268 202 T C 2.118 176.735 174.700 -0.138 0.000 1.057 202 T CA 1.233 63.271 62.100 -0.102 0.000 1.136 202 T CB -0.391 68.426 68.868 -0.084 0.000 0.874 202 T HN 0.773 nan 8.240 nan 0.000 0.466 203 A N 1.152 123.854 122.820 -0.197 0.000 1.969 203 A HA 0.320 4.640 4.320 -0.000 0.000 0.218 203 A C 2.489 179.931 177.584 -0.237 0.000 1.169 203 A CA 1.545 53.451 52.037 -0.218 0.000 0.635 203 A CB -0.698 18.127 19.000 -0.291 0.000 0.810 203 A HN 0.529 nan 8.150 nan 0.000 0.445 204 A N 0.229 122.858 122.820 -0.319 0.000 2.063 204 A HA 0.095 4.415 4.320 -0.000 0.000 0.211 204 A C 2.066 179.485 177.584 -0.276 0.000 1.177 204 A CA 0.813 52.587 52.037 -0.439 0.000 0.759 204 A CB -0.378 17.993 19.000 -1.049 0.000 0.857 204 A HN 0.631 nan 8.150 nan 0.000 0.468 205 R N 0.308 120.703 120.500 -0.176 0.000 2.153 205 R HA -0.227 4.113 4.340 -0.000 0.000 0.252 205 R C 1.371 177.648 176.300 -0.038 0.000 1.158 205 R CA 2.183 58.241 56.100 -0.071 0.000 0.975 205 R CB -0.728 29.544 30.300 -0.047 0.000 0.871 205 R HN 0.400 nan 8.270 nan 0.000 0.450 206 N N 0.123 118.793 118.700 -0.050 0.000 2.461 206 N HA 0.096 4.836 4.740 -0.000 0.000 0.188 206 N C -0.154 175.352 175.510 -0.007 0.000 1.134 206 N CA -0.013 53.021 53.050 -0.026 0.000 0.878 206 N CB 0.109 38.578 38.487 -0.031 0.000 0.972 206 N HN 0.175 nan 8.380 nan 0.000 0.456 207 L N 1.136 122.358 121.223 -0.002 0.000 2.490 207 L HA 0.098 4.438 4.340 -0.000 0.000 0.274 207 L C 0.603 177.504 176.870 0.052 0.000 1.201 207 L CA -0.708 54.157 54.840 0.041 0.000 0.869 207 L CB 0.258 42.366 42.059 0.081 0.000 1.123 207 L HN 0.117 nan 8.230 nan 0.000 0.484 208 A N 3.151 125.997 122.820 0.043 0.000 2.573 208 A HA 0.301 4.621 4.320 -0.000 0.000 0.250 208 A C 1.373 178.983 177.584 0.045 0.000 1.049 208 A CA 0.624 52.679 52.037 0.030 0.000 0.767 208 A CB -0.576 18.432 19.000 0.015 0.000 0.965 208 A HN 1.193 nan 8.150 nan 0.000 0.514 209 G N 1.155 109.980 108.800 0.041 0.000 2.196 209 G HA2 0.080 4.040 3.960 -0.000 0.000 0.268 209 G HA3 0.080 4.040 3.960 -0.000 0.000 0.268 209 G C 0.624 175.573 174.900 0.081 0.000 0.975 209 G CA 0.767 45.898 45.100 0.051 0.000 0.648 209 G HN 2.237 nan 8.290 nan 0.000 0.538 210 A N -0.392 122.495 122.820 0.111 0.000 2.351 210 A HA 0.612 4.932 4.320 -0.000 0.000 0.257 210 A C 0.018 177.688 177.584 0.143 0.000 1.087 210 A CA 0.090 52.238 52.037 0.185 0.000 0.798 210 A CB 0.595 19.766 19.000 0.285 0.000 1.033 210 A HN 0.258 nan 8.150 nan 0.000 0.488 211 D N 0.267 120.770 120.400 0.172 0.000 2.780 211 D HA 0.468 5.108 4.640 -0.000 0.000 0.242 211 D C -0.850 175.550 176.300 0.166 0.000 1.135 211 D CA -0.028 54.041 54.000 0.116 0.000 0.859 211 D CB 2.137 42.975 40.800 0.063 0.000 1.530 211 D HN 0.484 nan 8.370 nan 0.000 0.493 212 V N -1.097 118.886 119.914 0.115 0.000 2.667 212 V HA 1.020 5.140 4.120 -0.000 0.000 0.308 212 V C -0.383 175.751 176.094 0.066 0.000 1.048 212 V CA -0.508 61.866 62.300 0.124 0.000 0.928 212 V CB 1.373 33.243 31.823 0.077 0.000 1.004 212 V HN 0.723 nan 8.190 nan 0.000 0.444 213 A N 2.360 125.214 122.820 0.057 0.000 2.588 213 A HA 0.896 5.216 4.320 -0.000 0.000 0.290 213 A C -0.429 177.174 177.584 0.032 0.000 1.136 213 A CA -0.579 51.474 52.037 0.026 0.000 0.681 213 A CB 1.698 20.695 19.000 -0.006 0.000 1.282 213 A HN 0.940 nan 8.150 nan 0.000 0.421 214 T N 0.367 114.939 114.554 0.031 0.000 2.863 214 T HA 0.547 4.897 4.350 -0.000 0.000 0.285 214 T C 1.304 176.035 174.700 0.053 0.000 1.009 214 T CA 0.365 62.493 62.100 0.046 0.000 0.989 214 T CB 1.578 70.473 68.868 0.044 0.000 1.004 214 T HN 1.418 nan 8.240 nan 0.000 0.455 215 A N 2.191 125.061 122.820 0.082 0.000 1.978 215 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 215 A C 2.405 180.037 177.584 0.080 0.000 1.170 215 A CA 2.372 54.476 52.037 0.112 0.000 0.636 215 A CB -0.891 18.199 19.000 0.150 0.000 0.810 215 A HN 0.884 nan 8.150 nan 0.000 0.448 216 S N 0.301 116.038 115.700 0.061 0.000 2.423 216 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 216 S C 1.265 175.886 174.600 0.035 0.000 1.014 216 S CA 1.321 59.548 58.200 0.045 0.000 0.965 216 S CB -0.301 62.922 63.200 0.038 0.000 0.785 216 S HN 0.840 nan 8.310 nan 0.000 0.495 217 E N 0.245 120.465 120.200 0.034 0.000 2.810 217 E HA 0.367 4.717 4.350 -0.000 0.000 0.214 217 E C -0.074 176.539 176.600 0.021 0.000 0.980 217 E CA -0.443 55.971 56.400 0.025 0.000 1.159 217 E CB 0.310 30.023 29.700 0.021 0.000 1.047 217 E HN 0.250 nan 8.360 nan 0.000 0.484 218 V N 2.874 122.803 119.914 0.025 0.000 2.599 218 V HA 0.059 4.178 4.120 -0.000 0.000 0.300 218 V C -0.432 175.668 176.094 0.010 0.000 1.034 218 V CA 0.203 62.510 62.300 0.013 0.000 1.115 218 V CB 0.035 31.863 31.823 0.009 0.000 0.934 218 V HN 0.559 nan 8.190 nan 0.000 0.485 219 N N 3.516 122.218 118.700 0.004 0.000 2.741 219 N HA 0.427 5.167 4.740 -0.000 0.000 0.310 219 N C 0.643 176.152 175.510 -0.001 0.000 1.295 219 N CA -0.072 52.980 53.050 0.002 0.000 0.893 219 N CB 0.632 39.121 38.487 0.004 0.000 1.247 219 N HN 0.420 nan 8.380 nan 0.000 0.596 220 T N -0.491 114.062 114.554 -0.002 0.000 2.788 220 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 220 T C 1.118 175.819 174.700 0.001 0.000 1.044 220 T CA 1.396 63.494 62.100 -0.002 0.000 1.139 220 T CB -0.332 68.534 68.868 -0.002 0.000 0.867 220 T HN 0.502 nan 8.240 nan 0.000 0.454 221 E N 1.189 121.391 120.200 0.003 0.000 2.072 221 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 221 E C 2.031 178.635 176.600 0.006 0.000 0.985 221 E CA 1.534 57.938 56.400 0.007 0.000 0.801 221 E CB -0.195 29.510 29.700 0.008 0.000 0.750 221 E HN 0.689 nan 8.360 nan 0.000 0.452 222 D N 0.662 121.062 120.400 0.000 0.000 2.144 222 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 222 D C 1.705 177.994 176.300 -0.017 0.000 0.978 222 D CA 0.536 54.531 54.000 -0.007 0.000 0.833 222 D CB -0.223 40.567 40.800 -0.017 0.000 0.961 222 D HN 0.049 nan 8.370 nan 0.000 0.470 223 L N -0.012 121.202 121.223 -0.015 0.000 2.156 223 L HA 0.237 4.577 4.340 -0.000 0.000 0.208 223 L C 1.019 177.893 176.870 0.006 0.000 1.095 223 L CA 0.688 55.521 54.840 -0.012 0.000 0.770 223 L CB -0.682 41.375 42.059 -0.002 0.000 0.914 223 L HN 0.154 nan 8.230 nan 0.000 0.439 224 A N -0.172 122.655 122.820 0.012 0.000 3.370 224 A HA 0.482 4.802 4.320 -0.000 0.000 0.295 224 A C -2.481 175.117 177.584 0.024 0.000 1.030 224 A CA -0.931 51.121 52.037 0.024 0.000 0.883 224 A CB -0.203 18.808 19.000 0.018 0.000 1.191 224 A HN -0.068 nan 8.150 nan 0.000 0.507 225 P HA 0.087 nan 4.420 nan 0.000 0.261 225 P C 1.136 178.446 177.300 0.017 0.000 1.173 225 P CA 2.228 65.342 63.100 0.023 0.000 0.760 225 P CB 0.574 32.291 31.700 0.029 0.000 0.783 226 G N 2.953 111.760 108.800 0.012 0.000 2.166 226 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.260 226 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.260 226 G C 0.878 175.784 174.900 0.009 0.000 0.986 226 G CA 0.470 45.576 45.100 0.009 0.000 0.683 226 G HN 1.068 nan 8.290 nan 0.000 0.527 227 G N -1.690 107.117 108.800 0.011 0.000 2.176 227 G HA2 0.193 4.153 3.960 -0.000 0.000 0.253 227 G HA3 0.193 4.153 3.960 -0.000 0.000 0.253 227 G C 0.654 175.562 174.900 0.014 0.000 0.979 227 G CA 1.181 46.287 45.100 0.011 0.000 0.641 227 G HN 2.310 nan 8.290 nan 0.000 0.530 228 A N 1.113 123.943 122.820 0.018 0.000 2.302 228 A HA 0.736 5.056 4.320 -0.000 0.000 0.295 228 A C -1.671 175.935 177.584 0.037 0.000 1.235 228 A CA -1.116 50.936 52.037 0.024 0.000 0.876 228 A CB 0.689 19.701 19.000 0.021 0.000 1.133 228 A HN 0.176 nan 8.150 nan 0.000 0.533 229 P HA 0.398 nan 4.420 nan 0.000 0.274 229 P C 0.703 178.039 177.300 0.060 0.000 1.237 229 P CA 1.077 64.200 63.100 0.039 0.000 0.793 229 P CB 0.736 32.453 31.700 0.028 0.000 0.977 230 G N 0.282 109.115 108.800 0.055 0.000 2.325 230 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.248 230 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.248 230 G C -0.107 174.829 174.900 0.061 0.000 1.108 230 G CA -0.589 44.547 45.100 0.061 0.000 0.881 230 G HN 0.683 nan 8.290 nan 0.000 0.494 231 R N -0.092 120.416 120.500 0.012 0.000 2.390 231 R HA 0.509 4.849 4.340 -0.000 0.000 0.291 231 R C 0.685 176.732 176.300 -0.421 0.000 1.070 231 R CA -0.945 55.102 56.100 -0.087 0.000 1.014 231 R CB 0.370 30.657 30.300 -0.021 0.000 1.007 231 R HN 0.416 nan 8.270 nan 0.000 0.466 232 L N 4.619 125.221 121.223 -1.036 0.000 2.597 232 L HA 0.117 4.457 4.340 -0.000 0.000 0.271 232 L C -0.889 175.644 176.870 -0.561 0.000 1.157 232 L CA 1.218 55.560 54.840 -0.831 0.000 0.928 232 L CB 0.516 41.973 42.059 -1.004 0.000 1.216 232 L HN 0.667 nan 8.230 nan 0.000 0.481 233 T N 3.881 118.190 114.554 -0.407 0.000 2.940 233 T HA 0.657 5.007 4.350 -0.000 0.000 0.288 233 T C -0.892 173.579 174.700 -0.382 0.000 1.045 233 T CA -0.438 61.424 62.100 -0.397 0.000 1.018 233 T CB 2.031 70.737 68.868 -0.270 0.000 1.151 233 T HN 0.514 nan 8.240 nan 0.000 0.529 234 V N 2.219 121.841 119.914 -0.487 0.000 2.509 234 V HA 0.620 4.740 4.120 -0.000 0.000 0.289 234 V C -1.718 174.196 176.094 -0.300 0.000 1.026 234 V CA -0.739 61.343 62.300 -0.364 0.000 0.872 234 V CB -0.057 31.442 31.823 -0.539 0.000 1.017 234 V HN 0.720 nan 8.190 nan 0.000 0.436 235 F N 3.128 122.981 119.950 -0.162 0.000 2.375 235 F HA 0.698 5.225 4.527 0.000 0.000 0.317 235 F C 1.088 176.840 175.800 -0.079 0.000 1.124 235 F CA -0.172 57.782 58.000 -0.077 0.000 1.050 235 F CB 1.610 40.594 39.000 -0.027 0.000 1.314 235 F HN 0.442 nan 8.300 nan 0.000 0.511 236 T N 0.073 114.753 114.554 0.210 0.000 2.895 236 T HA 0.180 4.530 4.350 -0.000 0.000 0.283 236 T C 0.882 175.663 174.700 0.135 0.000 1.014 236 T CA -0.408 61.775 62.100 0.139 0.000 1.037 236 T CB 1.461 70.427 68.868 0.164 0.000 1.006 236 T HN 0.680 nan 8.240 nan 0.000 0.468 237 E N 2.244 122.501 120.200 0.094 0.000 2.095 237 E HA -0.186 4.164 4.350 -0.000 0.000 0.212 237 E C 1.975 178.614 176.600 0.064 0.000 1.044 237 E CA 2.694 59.131 56.400 0.060 0.000 0.857 237 E CB -0.508 29.224 29.700 0.054 0.000 0.764 237 E HN 0.547 nan 8.360 nan 0.000 0.462 238 S N -0.047 115.701 115.700 0.080 0.000 2.383 238 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 238 S C 2.010 176.672 174.600 0.104 0.000 1.026 238 S CA 0.884 59.130 58.200 0.077 0.000 0.981 238 S CB -0.534 62.711 63.200 0.075 0.000 0.818 238 S HN 0.549 nan 8.310 nan 0.000 0.472 239 A N 1.864 124.772 122.820 0.148 0.000 1.883 239 A HA -0.072 4.247 4.320 -0.000 0.000 0.217 239 A C 2.102 179.835 177.584 0.248 0.000 1.186 239 A CA 1.289 53.456 52.037 0.216 0.000 0.624 239 A CB -0.931 18.233 19.000 0.274 0.000 0.822 239 A HN 0.452 nan 8.150 nan 0.000 0.444 240 L N -0.940 120.395 121.223 0.186 0.000 2.043 240 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 240 L C 2.947 179.831 176.870 0.023 0.000 1.075 240 L CA 1.533 56.369 54.840 -0.006 0.000 0.752 240 L CB -0.434 41.544 42.059 -0.136 0.000 0.891 240 L HN 0.484 nan 8.230 nan 0.000 0.432 241 A N -0.792 122.052 122.820 0.041 0.000 1.873 241 A HA -0.222 4.098 4.320 -0.000 0.000 0.215 241 A C 2.079 179.699 177.584 0.059 0.000 1.186 241 A CA 1.470 53.530 52.037 0.038 0.000 0.616 241 A CB -0.468 18.550 19.000 0.030 0.000 0.823 241 A HN 0.469 nan 8.150 nan 0.000 0.442 242 E N -0.458 119.789 120.200 0.078 0.000 2.085 242 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 242 E C 1.904 178.554 176.600 0.084 0.000 0.994 242 E CA 1.254 57.701 56.400 0.077 0.000 0.801 242 E CB -0.228 29.524 29.700 0.087 0.000 0.743 242 E HN 0.330 nan 8.360 nan 0.000 0.453 243 V N 1.141 121.128 119.914 0.123 0.000 2.568 243 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 243 V C 2.202 178.329 176.094 0.055 0.000 1.072 243 V CA 1.588 63.959 62.300 0.120 0.000 1.084 243 V CB -0.531 31.428 31.823 0.227 0.000 0.676 243 V HN 0.320 nan 8.190 nan 0.000 0.469 244 A N -0.387 122.475 122.820 0.071 0.000 1.978 244 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 244 A C 1.868 179.463 177.584 0.018 0.000 1.170 244 A CA 1.803 53.871 52.037 0.052 0.000 0.636 244 A CB -0.305 18.729 19.000 0.057 0.000 0.810 244 A HN 0.679 nan 8.150 nan 0.000 0.448 245 E N -0.505 119.707 120.200 0.020 0.000 2.437 245 E HA 0.095 4.445 4.350 -0.000 0.000 0.195 245 E C 0.198 176.800 176.600 0.004 0.000 1.029 245 E CA -0.496 55.911 56.400 0.010 0.000 0.948 245 E CB 0.383 30.092 29.700 0.016 0.000 1.082 245 E HN 0.348 nan 8.360 nan 0.000 0.456 246 R N 0.000 120.498 120.500 -0.003 0.000 2.786 246 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 246 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 246 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 246 R HN 0.000 nan 8.270 nan 0.000 0.535