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 2nsy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMQEKIMREL HVKPSIDPKQ EIEDRVNFLK QYVKKTGAKG FVLGISGGQD DATA SEQUENCE STLAGRLAQL AVESIREEGG DAQFIAVRLP HGTQQDEDDA QLALKFIKPD DATA SEQUENCE KSWKFDIKST VSAFSDQYQQ ETGDQLTDFN KGNVKARTRM IAQYAIGGQE DATA SEQUENCE GLLVLGTDHA AEAVTGFFTK YGDGGADLLP LTGLTKRQGR TLLKELGAPE DATA SEQUENCE RLYLKEPTAD LLDEKPQQSD ETELGISYDE IDDYLEGKEV SAKVSEALEK DATA SEQUENCE RYSMTEHKRQ VPASMFDDWW K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.585 174.600 -0.025 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 1 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 2 M N 1.349 120.949 119.600 0.000 0.000 2.319 2 M HA 0.091 4.571 4.480 -0.001 0.000 0.265 2 M C 2.095 178.382 176.300 -0.021 0.000 1.068 2 M CA 1.962 57.269 55.300 0.012 0.000 1.118 2 M CB -0.880 31.753 32.600 0.055 0.000 1.395 2 M HN 0.823 nan 8.290 nan 0.000 0.435 3 Q N 0.112 119.874 119.800 -0.064 0.000 2.030 3 Q HA -0.282 4.057 4.340 -0.001 0.000 0.204 3 Q C 2.030 177.860 176.000 -0.283 0.000 0.986 3 Q CA 2.292 57.903 55.803 -0.320 0.000 0.843 3 Q CB -0.408 28.000 28.738 -0.550 0.000 0.904 3 Q HN 0.776 nan 8.270 nan 0.000 0.420 4 E N 0.308 120.398 120.200 -0.183 0.000 2.110 4 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 4 E C 1.987 178.521 176.600 -0.111 0.000 0.988 4 E CA 1.353 57.670 56.400 -0.138 0.000 0.804 4 E CB -0.074 29.570 29.700 -0.092 0.000 0.745 4 E HN 0.264 nan 8.360 nan 0.000 0.458 5 K N 0.500 120.847 120.400 -0.089 0.000 2.002 5 K HA -0.125 4.195 4.320 -0.001 0.000 0.209 5 K C 2.231 178.767 176.600 -0.106 0.000 1.048 5 K CA 1.625 57.872 56.287 -0.066 0.000 0.930 5 K CB -0.150 32.333 32.500 -0.027 0.000 0.714 5 K HN 0.180 nan 8.250 nan 0.000 0.438 6 I N 0.772 121.236 120.570 -0.176 0.000 2.286 6 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 6 I C 2.428 178.430 176.117 -0.192 0.000 1.115 6 I CA 1.133 62.250 61.300 -0.305 0.000 1.392 6 I CB -0.137 37.602 38.000 -0.436 0.000 1.065 6 I HN 0.314 nan 8.210 nan 0.000 0.418 7 M N -0.163 119.339 119.600 -0.164 0.000 2.080 7 M HA -0.236 4.244 4.480 -0.001 0.000 0.260 7 M C 2.485 178.721 176.300 -0.107 0.000 1.068 7 M CA 1.927 57.152 55.300 -0.124 0.000 1.109 7 M CB -0.444 32.074 32.600 -0.136 0.000 1.342 7 M HN 0.122 nan 8.290 nan 0.000 0.405 8 R N 0.013 120.449 120.500 -0.106 0.000 2.075 8 R HA -0.129 4.211 4.340 -0.001 0.000 0.232 8 R C 2.027 178.219 176.300 -0.181 0.000 1.126 8 R CA 1.432 57.474 56.100 -0.097 0.000 0.963 8 R CB -0.317 29.946 30.300 -0.062 0.000 0.858 8 R HN 0.496 nan 8.270 nan 0.000 0.435 9 E N 0.484 120.582 120.200 -0.170 0.000 2.110 9 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 9 E C 1.641 177.993 176.600 -0.413 0.000 0.988 9 E CA 0.875 57.147 56.400 -0.213 0.000 0.804 9 E CB 0.070 29.763 29.700 -0.012 0.000 0.745 9 E HN 0.301 nan 8.360 nan 0.000 0.458 10 L N 0.162 121.231 121.223 -0.257 0.000 2.592 10 L HA 0.076 4.415 4.340 -0.001 0.000 0.227 10 L C -0.167 176.633 176.870 -0.117 0.000 1.127 10 L CA -0.005 54.739 54.840 -0.159 0.000 0.884 10 L CB -0.237 41.825 42.059 0.005 0.000 1.065 10 L HN 0.286 nan 8.230 nan 0.000 0.457 11 H N -2.157 116.911 119.070 -0.003 0.000 2.941 11 H HA -0.096 4.460 4.556 -0.001 0.000 0.279 11 H C -0.064 175.251 175.328 -0.021 0.000 1.247 11 H CA 0.123 56.159 56.048 -0.021 0.000 1.129 11 H CB -2.212 27.527 29.762 -0.037 0.000 1.313 11 H HN 0.097 nan 8.280 nan 0.000 0.384 12 V N 1.219 121.156 119.914 0.038 0.000 2.465 12 V HA 0.210 4.330 4.120 -0.001 0.000 0.279 12 V C 0.938 177.032 176.094 -0.000 0.000 1.045 12 V CA -0.309 62.004 62.300 0.021 0.000 0.938 12 V CB 2.114 33.940 31.823 0.006 0.000 0.986 12 V HN 0.144 nan 8.190 nan 0.000 0.467 13 K N 5.102 125.501 120.400 -0.003 0.000 2.130 13 K HA 0.379 4.699 4.320 -0.001 0.000 0.268 13 K C -1.864 174.723 176.600 -0.021 0.000 0.983 13 K CA -1.612 54.666 56.287 -0.014 0.000 0.893 13 K CB 1.754 34.246 32.500 -0.014 0.000 1.066 13 K HN 0.305 nan 8.250 nan 0.000 0.450 14 P HA -0.032 nan 4.420 nan 0.000 0.220 14 P C -0.527 176.757 177.300 -0.025 0.000 1.152 14 P CA 0.807 63.888 63.100 -0.031 0.000 0.812 14 P CB 0.489 32.168 31.700 -0.035 0.000 0.792 15 S N -0.153 115.533 115.700 -0.024 0.000 2.672 15 S HA 0.588 5.058 4.470 -0.001 0.000 0.291 15 S C -0.256 174.331 174.600 -0.021 0.000 1.145 15 S CA -0.573 57.614 58.200 -0.022 0.000 1.013 15 S CB 0.782 63.969 63.200 -0.021 0.000 1.017 15 S HN -0.013 nan 8.310 nan 0.000 0.487 16 I N -0.241 120.315 120.570 -0.024 0.000 3.042 16 I HA 0.749 4.919 4.170 -0.001 0.000 0.310 16 I C -1.482 174.620 176.117 -0.025 0.000 1.117 16 I CA -0.866 60.420 61.300 -0.024 0.000 1.003 16 I CB 2.151 40.134 38.000 -0.028 0.000 1.228 16 I HN 0.371 nan 8.210 nan 0.000 0.443 17 D N 4.157 124.543 120.400 -0.023 0.000 2.381 17 D HA 0.445 5.085 4.640 -0.001 0.000 0.235 17 D C -2.173 174.112 176.300 -0.025 0.000 1.068 17 D CA -2.423 51.564 54.000 -0.022 0.000 0.832 17 D CB 2.300 43.090 40.800 -0.017 0.000 1.101 17 D HN 0.252 nan 8.370 nan 0.000 0.515 18 P HA -0.064 nan 4.420 nan 0.000 0.216 18 P C 1.087 178.373 177.300 -0.024 0.000 1.153 18 P CA 1.152 64.232 63.100 -0.033 0.000 0.848 18 P CB 0.455 32.131 31.700 -0.041 0.000 0.787 19 K N -0.482 119.908 120.400 -0.018 0.000 2.057 19 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 19 K C 2.315 178.909 176.600 -0.010 0.000 1.050 19 K CA 1.274 57.554 56.287 -0.011 0.000 0.935 19 K CB -0.325 32.170 32.500 -0.008 0.000 0.715 19 K HN 0.010 nan 8.250 nan 0.000 0.439 20 Q N 1.361 121.154 119.800 -0.012 0.000 2.084 20 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 20 Q C 1.799 177.792 176.000 -0.012 0.000 0.978 20 Q CA 1.543 57.339 55.803 -0.010 0.000 0.844 20 Q CB 0.053 28.784 28.738 -0.011 0.000 0.898 20 Q HN 0.158 nan 8.270 nan 0.000 0.426 21 E N 0.043 120.232 120.200 -0.018 0.000 2.085 21 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 21 E C 2.077 178.667 176.600 -0.018 0.000 0.994 21 E CA 1.296 57.682 56.400 -0.022 0.000 0.801 21 E CB -0.276 29.406 29.700 -0.030 0.000 0.743 21 E HN 0.489 nan 8.360 nan 0.000 0.453 22 I N 0.970 121.530 120.570 -0.016 0.000 2.226 22 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 22 I C 2.645 178.758 176.117 -0.007 0.000 1.100 22 I CA 1.219 62.512 61.300 -0.012 0.000 1.374 22 I CB -0.219 37.775 38.000 -0.009 0.000 1.057 22 I HN 0.126 nan 8.210 nan 0.000 0.413 23 E N 0.995 121.193 120.200 -0.003 0.000 2.058 23 E HA -0.275 4.075 4.350 -0.001 0.000 0.194 23 E C 1.670 178.278 176.600 0.013 0.000 0.997 23 E CA 1.723 58.124 56.400 0.003 0.000 0.801 23 E CB 0.070 29.771 29.700 0.002 0.000 0.746 23 E HN 0.406 nan 8.360 nan 0.000 0.450 24 D N -0.107 120.299 120.400 0.011 0.000 2.144 24 D HA -0.133 4.507 4.640 -0.001 0.000 0.199 24 D C 2.065 178.398 176.300 0.056 0.000 0.984 24 D CA 1.000 55.013 54.000 0.022 0.000 0.834 24 D CB -0.119 40.680 40.800 -0.002 0.000 0.955 24 D HN 0.198 nan 8.370 nan 0.000 0.465 25 R N 0.120 120.642 120.500 0.037 0.000 2.093 25 R HA 0.027 4.367 4.340 -0.001 0.000 0.224 25 R C 2.425 178.768 176.300 0.071 0.000 1.101 25 R CA 0.299 56.441 56.100 0.070 0.000 0.979 25 R CB -0.199 30.108 30.300 0.012 0.000 0.877 25 R HN 0.028 nan 8.270 nan 0.000 0.441 26 V N 1.963 121.887 119.914 0.016 0.000 2.343 26 V HA -0.246 3.874 4.120 -0.001 0.000 0.247 26 V C 1.636 177.740 176.094 0.018 0.000 1.051 26 V CA 1.729 64.023 62.300 -0.010 0.000 1.036 26 V CB -0.495 31.317 31.823 -0.017 0.000 0.654 26 V HN 0.326 nan 8.190 nan 0.000 0.451 27 N N -0.220 118.509 118.700 0.048 0.000 2.223 27 N HA -0.152 4.588 4.740 -0.001 0.000 0.185 27 N C 1.622 177.195 175.510 0.104 0.000 1.016 27 N CA 1.362 54.448 53.050 0.060 0.000 0.863 27 N CB -0.478 38.043 38.487 0.057 0.000 0.983 27 N HN 0.547 nan 8.380 nan 0.000 0.429 28 F N 1.791 121.739 119.950 -0.003 0.000 2.102 28 F HA -0.045 4.482 4.527 -0.001 0.000 0.298 28 F C 1.948 177.781 175.800 0.055 0.000 1.105 28 F CA 1.058 59.067 58.000 0.016 0.000 1.239 28 F CB -0.557 38.427 39.000 -0.027 0.000 0.991 28 F HN -0.073 nan 8.300 nan 0.000 0.474 29 L N 0.257 121.282 121.223 -0.330 0.000 2.042 29 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 29 L C 2.513 179.350 176.870 -0.055 0.000 1.076 29 L CA 1.831 56.455 54.840 -0.361 0.000 0.749 29 L CB -0.806 41.068 42.059 -0.310 0.000 0.893 29 L HN 0.110 nan 8.230 nan 0.000 0.432 30 K N -0.349 120.045 120.400 -0.011 0.000 2.057 30 K HA -0.235 4.085 4.320 -0.001 0.000 0.206 30 K C 2.161 178.759 176.600 -0.003 0.000 1.050 30 K CA 1.321 57.618 56.287 0.017 0.000 0.935 30 K CB -0.168 32.340 32.500 0.013 0.000 0.715 30 K HN 0.310 nan 8.250 nan 0.000 0.439 31 Q N -0.035 119.762 119.800 -0.005 0.000 2.119 31 Q HA -0.203 4.136 4.340 -0.001 0.000 0.201 31 Q C 1.903 177.890 176.000 -0.021 0.000 0.972 31 Q CA 1.376 57.183 55.803 0.006 0.000 0.847 31 Q CB -0.057 28.719 28.738 0.064 0.000 0.903 31 Q HN 0.361 nan 8.270 nan 0.000 0.433 32 Y N -0.060 120.130 120.300 -0.182 0.000 2.200 32 Y HA -0.202 4.348 4.550 -0.001 0.000 0.290 32 Y C 2.055 177.896 175.900 -0.099 0.000 1.137 32 Y CA 1.366 59.362 58.100 -0.173 0.000 1.163 32 Y CB -0.062 38.153 38.460 -0.408 0.000 0.988 32 Y HN -0.070 nan 8.280 nan 0.000 0.518 33 V N 0.810 120.755 119.914 0.052 0.000 2.255 33 V HA -0.351 3.768 4.120 -0.001 0.000 0.247 33 V C 2.451 178.494 176.094 -0.086 0.000 1.051 33 V CA 2.389 64.668 62.300 -0.035 0.000 1.018 33 V CB -0.629 31.148 31.823 -0.075 0.000 0.641 33 V HN 0.329 nan 8.190 nan 0.000 0.445 34 K N 0.161 120.518 120.400 -0.073 0.000 2.026 34 K HA -0.276 4.044 4.320 -0.001 0.000 0.208 34 K C 2.290 178.832 176.600 -0.096 0.000 1.048 34 K CA 2.001 58.244 56.287 -0.072 0.000 0.929 34 K CB -0.157 32.314 32.500 -0.048 0.000 0.713 34 K HN 0.296 nan 8.250 nan 0.000 0.439 35 K N 0.634 120.955 120.400 -0.131 0.000 2.032 35 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 35 K C 1.813 178.306 176.600 -0.179 0.000 1.048 35 K CA 2.512 58.703 56.287 -0.159 0.000 0.927 35 K CB -0.691 31.681 32.500 -0.214 0.000 0.712 35 K HN 0.342 nan 8.250 nan 0.000 0.441 36 T N -3.816 110.600 114.554 -0.230 0.000 3.065 36 T HA 0.213 4.562 4.350 -0.001 0.000 0.252 36 T C 1.285 175.918 174.700 -0.112 0.000 1.099 36 T CA 0.408 62.390 62.100 -0.196 0.000 1.063 36 T CB -0.203 68.511 68.868 -0.256 0.000 0.948 36 T HN 0.425 nan 8.240 nan 0.000 0.506 37 G N 1.529 110.268 108.800 -0.102 0.000 2.198 37 G HA2 -0.043 3.917 3.960 -0.001 0.000 0.260 37 G HA3 -0.043 3.917 3.960 -0.001 0.000 0.260 37 G C 0.277 175.129 174.900 -0.079 0.000 1.025 37 G CA 0.024 45.077 45.100 -0.079 0.000 0.769 37 G HN 1.171 nan 8.290 nan 0.000 0.507 38 A N -0.755 122.010 122.820 -0.091 0.000 2.332 38 A HA 0.721 5.040 4.320 -0.001 0.000 0.258 38 A C 1.146 178.635 177.584 -0.160 0.000 1.087 38 A CA 0.604 52.578 52.037 -0.105 0.000 0.802 38 A CB 0.454 19.401 19.000 -0.088 0.000 1.042 38 A HN 0.384 nan 8.150 nan 0.000 0.489 39 K N 0.382 120.675 120.400 -0.180 0.000 2.358 39 K HA 0.378 4.697 4.320 -0.001 0.000 0.197 39 K C 0.674 177.101 176.600 -0.289 0.000 1.025 39 K CA 0.598 56.770 56.287 -0.192 0.000 1.104 39 K CB 0.433 32.854 32.500 -0.132 0.000 0.855 39 K HN 1.103 nan 8.250 nan 0.000 0.531 40 G N 0.544 109.050 108.800 -0.490 0.000 2.302 40 G HA2 0.074 4.033 3.960 -0.001 0.000 0.264 40 G HA3 0.074 4.033 3.960 -0.001 0.000 0.264 40 G C -1.804 172.620 174.900 -0.793 0.000 1.335 40 G CA -1.078 43.554 45.100 -0.780 0.000 0.982 40 G HN 0.004 nan 8.290 nan 0.000 0.473 41 F N -1.038 118.920 119.950 0.013 0.000 2.613 41 F HA 0.823 5.349 4.527 -0.001 0.000 0.314 41 F C 0.158 176.027 175.800 0.115 0.000 1.075 41 F CA -1.029 56.991 58.000 0.033 0.000 0.945 41 F CB 2.141 41.135 39.000 -0.010 0.000 1.310 41 F HN 0.574 nan 8.300 nan 0.000 0.467 42 V N 3.225 123.282 119.914 0.239 0.000 2.823 42 V HA 0.898 5.017 4.120 -0.001 0.000 0.312 42 V C -1.985 174.204 176.094 0.159 0.000 1.072 42 V CA -0.703 61.652 62.300 0.091 0.000 0.937 42 V CB 2.083 33.842 31.823 -0.107 0.000 1.013 42 V HN 0.729 nan 8.190 nan 0.000 0.430 43 L N 5.110 126.431 121.223 0.164 0.000 2.513 43 L HA 0.842 5.182 4.340 -0.001 0.000 0.261 43 L C 0.075 176.993 176.870 0.080 0.000 0.945 43 L CA 0.403 55.331 54.840 0.146 0.000 0.848 43 L CB 1.937 44.160 42.059 0.272 0.000 1.334 43 L HN 0.837 nan 8.230 nan 0.000 0.407 44 G N 5.246 114.079 108.800 0.056 0.000 2.334 44 G HA2 0.437 4.396 3.960 -0.001 0.000 0.261 44 G HA3 0.437 4.396 3.960 -0.001 0.000 0.261 44 G C -0.390 174.558 174.900 0.080 0.000 1.257 44 G CA -0.269 44.867 45.100 0.060 0.000 0.935 44 G HN 0.431 nan 8.290 nan 0.000 0.480 45 I N 3.425 124.043 120.570 0.080 0.000 2.330 45 I HA 0.114 4.284 4.170 -0.001 0.000 0.286 45 I C 1.389 177.555 176.117 0.082 0.000 1.025 45 I CA -0.560 60.795 61.300 0.091 0.000 1.197 45 I CB 0.908 38.961 38.000 0.089 0.000 1.358 45 I HN 0.596 nan 8.210 nan 0.000 0.467 46 S N 3.376 119.125 115.700 0.081 0.000 2.501 46 S HA 0.120 4.590 4.470 -0.001 0.000 0.220 46 S C 1.451 176.093 174.600 0.069 0.000 0.997 46 S CA 0.478 58.723 58.200 0.075 0.000 0.919 46 S CB 0.305 63.550 63.200 0.074 0.000 0.778 46 S HN 0.985 nan 8.310 nan 0.000 0.523 47 G N 0.364 109.207 108.800 0.071 0.000 2.176 47 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.253 47 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.253 47 G C 0.367 175.298 174.900 0.051 0.000 0.979 47 G CA -0.101 45.034 45.100 0.059 0.000 0.641 47 G HN 1.072 nan 8.290 nan 0.000 0.530 48 G N -1.273 107.562 108.800 0.059 0.000 2.511 48 G HA2 0.547 4.506 3.960 -0.001 0.000 0.316 48 G HA3 0.547 4.506 3.960 -0.001 0.000 0.316 48 G C 0.694 175.623 174.900 0.050 0.000 1.210 48 G CA 0.700 45.832 45.100 0.053 0.000 0.969 48 G HN 0.448 nan 8.290 nan 0.000 0.492 49 Q N -0.848 118.971 119.800 0.031 0.000 2.084 49 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 49 Q C 1.372 177.382 176.000 0.017 0.000 0.978 49 Q CA 2.000 57.816 55.803 0.022 0.000 0.844 49 Q CB -0.040 28.690 28.738 -0.014 0.000 0.898 49 Q HN 0.596 nan 8.270 nan 0.000 0.426 50 D N 0.254 120.666 120.400 0.020 0.000 2.103 50 D HA -0.116 4.524 4.640 -0.001 0.000 0.199 50 D C 2.156 178.486 176.300 0.051 0.000 0.978 50 D CA 1.658 55.674 54.000 0.027 0.000 0.829 50 D CB -0.308 40.560 40.800 0.112 0.000 0.981 50 D HN 0.378 nan 8.370 nan 0.000 0.464 51 S N 0.041 115.783 115.700 0.070 0.000 2.428 51 S HA -0.091 4.379 4.470 -0.001 0.000 0.230 51 S C 1.997 176.656 174.600 0.100 0.000 1.014 51 S CA 1.119 59.365 58.200 0.078 0.000 0.957 51 S CB -0.599 62.652 63.200 0.086 0.000 0.784 51 S HN 0.087 nan 8.310 nan 0.000 0.499 52 T N 3.010 117.630 114.554 0.111 0.000 2.652 52 T HA -0.030 4.320 4.350 -0.001 0.000 0.267 52 T C 1.664 176.473 174.700 0.181 0.000 1.039 52 T CA 1.552 63.755 62.100 0.171 0.000 1.153 52 T CB -0.605 68.359 68.868 0.160 0.000 0.863 52 T HN 0.330 nan 8.240 nan 0.000 0.428 53 L N 1.446 122.736 121.223 0.111 0.000 2.005 53 L HA 0.148 4.488 4.340 -0.001 0.000 0.207 53 L C 2.628 179.509 176.870 0.018 0.000 1.072 53 L CA 2.002 56.889 54.840 0.078 0.000 0.744 53 L CB -1.190 40.877 42.059 0.013 0.000 0.895 53 L HN 0.220 nan 8.230 nan 0.000 0.433 54 A N -0.519 122.294 122.820 -0.011 0.000 1.933 54 A HA -0.068 4.252 4.320 -0.001 0.000 0.218 54 A C 2.318 179.809 177.584 -0.155 0.000 1.175 54 A CA 1.556 53.541 52.037 -0.087 0.000 0.628 54 A CB -1.584 17.372 19.000 -0.074 0.000 0.814 54 A HN 0.556 nan 8.150 nan 0.000 0.444 55 G N -0.593 108.182 108.800 -0.041 0.000 2.418 55 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 55 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 55 G C 1.711 176.544 174.900 -0.112 0.000 1.158 55 G CA 1.196 46.287 45.100 -0.015 0.000 0.771 55 G HN 0.507 nan 8.290 nan 0.000 0.545 56 R N 0.330 120.803 120.500 -0.044 0.000 2.092 56 R HA 0.151 4.491 4.340 -0.001 0.000 0.231 56 R C 2.553 178.762 176.300 -0.151 0.000 1.119 56 R CA 0.897 56.923 56.100 -0.123 0.000 0.970 56 R CB -0.695 29.544 30.300 -0.101 0.000 0.864 56 R HN 0.408 nan 8.270 nan 0.000 0.440 57 L N -0.296 120.839 121.223 -0.147 0.000 2.046 57 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 57 L C 2.489 179.197 176.870 -0.270 0.000 1.077 57 L CA 1.481 56.220 54.840 -0.168 0.000 0.747 57 L CB -0.731 41.240 42.059 -0.146 0.000 0.896 57 L HN 0.298 nan 8.230 nan 0.000 0.432 58 A N -0.375 122.166 122.820 -0.465 0.000 1.908 58 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 58 A C 2.231 179.563 177.584 -0.420 0.000 1.181 58 A CA 2.041 53.674 52.037 -0.674 0.000 0.627 58 A CB -0.557 17.632 19.000 -1.352 0.000 0.818 58 A HN 0.407 nan 8.150 nan 0.000 0.445 59 Q N -0.149 119.440 119.800 -0.352 0.000 2.119 59 Q HA -0.011 4.329 4.340 -0.001 0.000 0.201 59 Q C 1.828 177.799 176.000 -0.049 0.000 0.972 59 Q CA 1.487 57.259 55.803 -0.051 0.000 0.847 59 Q CB -0.502 28.265 28.738 0.048 0.000 0.903 59 Q HN 0.662 nan 8.270 nan 0.000 0.433 60 L N -0.377 120.794 121.223 -0.088 0.000 2.083 60 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 60 L C 2.355 179.204 176.870 -0.034 0.000 1.083 60 L CA 1.048 55.854 54.840 -0.056 0.000 0.752 60 L CB -0.723 41.298 42.059 -0.062 0.000 0.899 60 L HN 0.294 nan 8.230 nan 0.000 0.433 61 A N 0.110 122.905 122.820 -0.042 0.000 1.877 61 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 61 A C 2.322 179.931 177.584 0.042 0.000 1.186 61 A CA 2.042 54.084 52.037 0.007 0.000 0.620 61 A CB -0.931 18.083 19.000 0.024 0.000 0.822 61 A HN 0.326 nan 8.150 nan 0.000 0.443 62 V N -2.240 117.710 119.914 0.060 0.000 2.548 62 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 62 V C 1.865 177.969 176.094 0.018 0.000 1.055 62 V CA 2.161 64.487 62.300 0.043 0.000 1.065 62 V CB -0.976 30.887 31.823 0.067 0.000 0.681 62 V HN 0.585 nan 8.190 nan 0.000 0.462 63 E N 1.021 121.230 120.200 0.015 0.000 2.077 63 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 63 E C 2.418 179.017 176.600 -0.001 0.000 0.989 63 E CA 1.598 58.000 56.400 0.004 0.000 0.800 63 E CB -0.259 29.441 29.700 -0.001 0.000 0.746 63 E HN 0.671 nan 8.360 nan 0.000 0.452 64 S N 0.489 116.188 115.700 -0.002 0.000 2.368 64 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 64 S C 2.012 176.609 174.600 -0.005 0.000 1.029 64 S CA 0.704 58.902 58.200 -0.003 0.000 0.988 64 S CB -0.179 63.020 63.200 -0.003 0.000 0.838 64 S HN 0.163 nan 8.310 nan 0.000 0.462 65 I N 1.161 121.728 120.570 -0.005 0.000 2.163 65 I HA -0.214 3.956 4.170 -0.001 0.000 0.243 65 I C 2.830 178.936 176.117 -0.017 0.000 1.085 65 I CA 1.425 62.717 61.300 -0.015 0.000 1.347 65 I CB -0.300 37.685 38.000 -0.025 0.000 1.044 65 I HN 0.268 nan 8.210 nan 0.000 0.408 66 R N 0.257 120.749 120.500 -0.015 0.000 2.090 66 R HA -0.172 4.167 4.340 -0.001 0.000 0.228 66 R C 2.186 178.479 176.300 -0.010 0.000 1.110 66 R CA 1.186 57.277 56.100 -0.014 0.000 0.973 66 R CB -0.340 29.953 30.300 -0.011 0.000 0.869 66 R HN 0.451 nan 8.270 nan 0.000 0.440 67 E N 1.524 121.719 120.200 -0.008 0.000 2.204 67 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 67 E C 0.813 177.409 176.600 -0.007 0.000 0.990 67 E CA 1.139 57.535 56.400 -0.006 0.000 0.821 67 E CB 0.175 29.872 29.700 -0.005 0.000 0.750 67 E HN 0.397 nan 8.360 nan 0.000 0.477 68 E N -1.037 119.158 120.200 -0.009 0.000 2.479 68 E HA 0.094 4.444 4.350 -0.001 0.000 0.193 68 E C 0.709 177.302 176.600 -0.012 0.000 1.049 68 E CA 0.300 56.694 56.400 -0.010 0.000 0.870 68 E CB 0.600 30.294 29.700 -0.010 0.000 0.944 68 E HN 0.457 nan 8.360 nan 0.000 0.492 69 G N 0.956 109.748 108.800 -0.013 0.000 2.141 69 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.231 69 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.231 69 G C 0.421 175.310 174.900 -0.019 0.000 0.984 69 G CA -0.231 44.860 45.100 -0.014 0.000 0.660 69 G HN 0.470 nan 8.290 nan 0.000 0.525 70 G N -0.918 107.868 108.800 -0.023 0.000 2.557 70 G HA2 0.558 4.518 3.960 -0.001 0.000 0.302 70 G HA3 0.558 4.518 3.960 -0.001 0.000 0.302 70 G C -1.086 173.793 174.900 -0.035 0.000 1.311 70 G CA -0.028 45.053 45.100 -0.031 0.000 1.030 70 G HN 0.218 nan 8.290 nan 0.000 0.509 71 D N -0.716 119.657 120.400 -0.046 0.000 2.408 71 D HA 0.639 5.279 4.640 -0.001 0.000 0.243 71 D C -0.238 176.015 176.300 -0.077 0.000 1.075 71 D CA 0.177 54.146 54.000 -0.051 0.000 0.832 71 D CB 1.533 42.303 40.800 -0.050 0.000 1.162 71 D HN 0.597 nan 8.370 nan 0.000 0.515 72 A N 3.122 125.895 122.820 -0.078 0.000 2.604 72 A HA 0.692 5.011 4.320 -0.001 0.000 0.295 72 A C -1.488 176.047 177.584 -0.082 0.000 1.067 72 A CA -0.869 51.097 52.037 -0.119 0.000 0.683 72 A CB 1.602 20.524 19.000 -0.130 0.000 1.281 72 A HN 0.511 nan 8.150 nan 0.000 0.407 73 Q N 0.140 119.880 119.800 -0.101 0.000 2.501 73 Q HA 0.825 5.165 4.340 -0.001 0.000 0.288 73 Q C -1.868 174.160 176.000 0.047 0.000 1.051 73 Q CA -0.768 55.015 55.803 -0.034 0.000 0.788 73 Q CB 2.170 30.869 28.738 -0.066 0.000 1.469 73 Q HN 0.980 nan 8.270 nan 0.000 0.416 74 F N 1.950 121.848 119.950 -0.087 0.000 2.507 74 F HA 0.579 5.105 4.527 -0.001 0.000 0.328 74 F C -1.718 174.002 175.800 -0.133 0.000 1.136 74 F CA -1.599 56.370 58.000 -0.050 0.000 0.930 74 F CB 1.255 40.273 39.000 0.029 0.000 1.166 74 F HN 0.590 nan 8.300 nan 0.000 0.436 75 I N 6.386 126.633 120.570 -0.538 0.000 2.307 75 I HA 0.478 4.648 4.170 -0.001 0.000 0.289 75 I C 0.101 175.626 176.117 -0.987 0.000 1.021 75 I CA -0.808 60.009 61.300 -0.806 0.000 1.224 75 I CB 1.224 38.723 38.000 -0.835 0.000 1.376 75 I HN 0.768 nan 8.210 nan 0.000 0.470 76 A N 6.455 128.651 122.820 -1.040 0.000 2.363 76 A HA 0.592 4.912 4.320 -0.001 0.000 0.270 76 A C -0.522 176.914 177.584 -0.247 0.000 1.121 76 A CA -0.339 51.329 52.037 -0.615 0.000 0.800 76 A CB 1.176 19.907 19.000 -0.447 0.000 1.052 76 A HN 0.526 nan 8.150 nan 0.000 0.493 77 V N 4.436 124.299 119.914 -0.086 0.000 2.638 77 V HA 0.485 4.604 4.120 -0.001 0.000 0.306 77 V C -0.663 175.477 176.094 0.077 0.000 1.052 77 V CA -0.980 61.346 62.300 0.043 0.000 0.885 77 V CB 1.739 33.607 31.823 0.076 0.000 0.999 77 V HN 0.970 nan 8.190 nan 0.000 0.424 78 R N 5.961 126.525 120.500 0.106 0.000 2.389 78 R HA 0.443 4.782 4.340 -0.001 0.000 0.295 78 R C -0.607 175.774 176.300 0.135 0.000 1.075 78 R CA -0.143 56.018 56.100 0.103 0.000 1.005 78 R CB 0.835 31.187 30.300 0.087 0.000 0.987 78 R HN 0.712 nan 8.270 nan 0.000 0.452 79 L N 5.116 126.415 121.223 0.128 0.000 2.783 79 L HA 0.261 4.600 4.340 -0.001 0.000 0.265 79 L C -1.986 174.969 176.870 0.142 0.000 1.398 79 L CA -1.564 53.374 54.840 0.164 0.000 0.802 79 L CB 1.293 43.443 42.059 0.151 0.000 1.126 79 L HN 0.260 nan 8.230 nan 0.000 0.529 80 P HA -0.091 nan 4.420 nan 0.000 0.269 80 P C -0.665 176.709 177.300 0.124 0.000 1.215 80 P CA 0.226 63.386 63.100 0.100 0.000 0.780 80 P CB 0.753 32.487 31.700 0.057 0.000 0.898 81 H N 1.957 121.052 119.070 0.042 0.000 2.746 81 H HA 0.286 4.841 4.556 -0.001 0.000 0.269 81 H C 1.106 176.447 175.328 0.020 0.000 1.248 81 H CA 0.751 56.819 56.048 0.034 0.000 1.258 81 H CB -0.520 29.261 29.762 0.032 0.000 1.441 81 H HN 0.803 nan 8.280 nan 0.000 0.508 82 G N 3.849 112.527 108.800 -0.202 0.000 2.574 82 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.286 82 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.286 82 G C -0.221 174.662 174.900 -0.029 0.000 1.212 82 G CA 0.186 45.206 45.100 -0.133 0.000 0.979 82 G HN 0.598 nan 8.290 nan 0.000 0.557 83 T N 1.847 116.399 114.554 -0.002 0.000 2.761 83 T HA 0.468 4.818 4.350 -0.001 0.000 0.296 83 T C 0.492 175.218 174.700 0.043 0.000 0.934 83 T CA 0.508 62.618 62.100 0.017 0.000 1.091 83 T CB 1.267 70.143 68.868 0.014 0.000 0.896 83 T HN 0.652 nan 8.240 nan 0.000 0.515 84 Q N 2.700 122.527 119.800 0.044 0.000 2.256 84 Q HA 0.178 4.517 4.340 -0.001 0.000 0.254 84 Q C 1.288 177.315 176.000 0.044 0.000 0.916 84 Q CA -0.475 55.362 55.803 0.055 0.000 0.932 84 Q CB 0.848 29.621 28.738 0.059 0.000 1.207 84 Q HN 0.762 nan 8.270 nan 0.000 0.426 85 Q N 2.644 122.471 119.800 0.045 0.000 2.170 85 Q HA -0.167 4.173 4.340 -0.001 0.000 0.203 85 Q C 0.156 176.175 176.000 0.031 0.000 0.976 85 Q CA 1.818 57.643 55.803 0.036 0.000 0.858 85 Q CB 0.332 29.092 28.738 0.037 0.000 0.907 85 Q HN 0.759 nan 8.270 nan 0.000 0.433 86 D N -0.635 119.786 120.400 0.035 0.000 2.615 86 D HA -0.026 4.614 4.640 -0.001 0.000 0.236 86 D C 0.839 177.158 176.300 0.032 0.000 1.233 86 D CA -0.052 53.966 54.000 0.030 0.000 0.829 86 D CB 0.382 41.200 40.800 0.031 0.000 1.024 86 D HN 0.195 nan 8.370 nan 0.000 0.490 87 E N 1.189 121.409 120.200 0.033 0.000 2.114 87 E HA -0.254 4.096 4.350 -0.001 0.000 0.199 87 E C 1.094 177.712 176.600 0.030 0.000 1.008 87 E CA 1.628 58.048 56.400 0.033 0.000 0.810 87 E CB -0.094 29.623 29.700 0.029 0.000 0.739 87 E HN 0.190 nan 8.360 nan 0.000 0.456 88 D N 0.133 120.547 120.400 0.023 0.000 2.123 88 D HA -0.154 4.485 4.640 -0.001 0.000 0.196 88 D C 1.395 177.707 176.300 0.021 0.000 0.992 88 D CA 1.410 55.422 54.000 0.019 0.000 0.833 88 D CB -0.284 40.523 40.800 0.013 0.000 0.954 88 D HN 0.292 nan 8.370 nan 0.000 0.455 89 D N 0.283 120.694 120.400 0.019 0.000 2.144 89 D HA -0.058 4.582 4.640 -0.001 0.000 0.200 89 D C 1.995 178.315 176.300 0.035 0.000 0.978 89 D CA 0.926 54.937 54.000 0.017 0.000 0.833 89 D CB -0.236 40.570 40.800 0.011 0.000 0.961 89 D HN 0.122 nan 8.370 nan 0.000 0.470 90 A N 0.826 123.672 122.820 0.043 0.000 1.933 90 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 90 A C 2.082 179.702 177.584 0.059 0.000 1.175 90 A CA 1.150 53.221 52.037 0.056 0.000 0.628 90 A CB -0.305 18.728 19.000 0.056 0.000 0.814 90 A HN 0.078 nan 8.150 nan 0.000 0.444 91 Q N -0.924 118.905 119.800 0.048 0.000 2.119 91 Q HA -0.121 4.219 4.340 -0.001 0.000 0.201 91 Q C 2.088 178.123 176.000 0.058 0.000 0.972 91 Q CA 1.239 57.071 55.803 0.049 0.000 0.847 91 Q CB -0.614 28.147 28.738 0.037 0.000 0.903 91 Q HN 0.589 nan 8.270 nan 0.000 0.433 92 L N 0.867 122.122 121.223 0.052 0.000 2.046 92 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 92 L C 2.150 179.084 176.870 0.106 0.000 1.077 92 L CA 2.051 56.926 54.840 0.060 0.000 0.747 92 L CB -0.844 41.230 42.059 0.026 0.000 0.896 92 L HN 0.130 nan 8.230 nan 0.000 0.432 93 A N -0.615 122.269 122.820 0.107 0.000 1.902 93 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 93 A C 2.267 179.964 177.584 0.188 0.000 1.181 93 A CA 1.986 54.125 52.037 0.169 0.000 0.623 93 A CB -0.900 18.180 19.000 0.132 0.000 0.818 93 A HN 0.501 nan 8.150 nan 0.000 0.443 94 L N -0.810 120.486 121.223 0.121 0.000 2.083 94 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 94 L C 2.624 179.546 176.870 0.086 0.000 1.083 94 L CA 1.917 56.811 54.840 0.090 0.000 0.752 94 L CB -0.370 41.724 42.059 0.060 0.000 0.899 94 L HN 0.453 nan 8.230 nan 0.000 0.433 95 K N -0.218 120.244 120.400 0.103 0.000 2.097 95 K HA -0.224 4.096 4.320 -0.001 0.000 0.205 95 K C 2.139 178.821 176.600 0.136 0.000 1.050 95 K CA 1.360 57.706 56.287 0.098 0.000 0.938 95 K CB -0.102 32.453 32.500 0.092 0.000 0.718 95 K HN 0.128 nan 8.250 nan 0.000 0.442 96 F N 1.269 121.241 119.950 0.037 0.000 2.128 96 F HA -0.034 4.492 4.527 -0.001 0.000 0.295 96 F C 1.642 177.473 175.800 0.052 0.000 1.100 96 F CA 1.156 59.181 58.000 0.041 0.000 1.260 96 F CB -0.184 38.840 39.000 0.041 0.000 1.009 96 F HN -0.073 nan 8.300 nan 0.000 0.476 97 I N 0.466 120.928 120.570 -0.180 0.000 2.286 97 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 97 I C 0.846 176.875 176.117 -0.147 0.000 1.115 97 I CA 1.224 62.384 61.300 -0.233 0.000 1.392 97 I CB -0.560 37.470 38.000 0.049 0.000 1.065 97 I HN 0.062 nan 8.210 nan 0.000 0.418 98 K N 0.241 120.604 120.400 -0.061 0.000 3.419 98 K HA -0.153 4.166 4.320 -0.001 0.000 0.272 98 K C -2.266 174.338 176.600 0.007 0.000 0.973 98 K CA -0.243 56.028 56.287 -0.027 0.000 0.749 98 K CB -1.529 30.941 32.500 -0.050 0.000 1.403 98 K HN 0.316 nan 8.250 nan 0.000 0.456 99 P HA -0.012 nan 4.420 nan 0.000 0.272 99 P C 0.241 177.530 177.300 -0.019 0.000 1.223 99 P CA -0.111 63.002 63.100 0.021 0.000 0.784 99 P CB 0.690 32.271 31.700 -0.198 0.000 0.923 100 D N 1.046 121.445 120.400 -0.001 0.000 2.106 100 D HA -0.128 4.511 4.640 -0.001 0.000 0.191 100 D C 0.384 176.653 176.300 -0.052 0.000 0.997 100 D CA 1.854 55.844 54.000 -0.017 0.000 0.834 100 D CB 0.115 40.912 40.800 -0.006 0.000 0.956 100 D HN 0.483 nan 8.370 nan 0.000 0.448 101 K N -0.521 119.791 120.400 -0.146 0.000 2.378 101 K HA 0.453 4.773 4.320 -0.001 0.000 0.252 101 K C -1.020 175.482 176.600 -0.164 0.000 0.931 101 K CA -0.448 55.772 56.287 -0.113 0.000 0.794 101 K CB 2.824 35.195 32.500 -0.215 0.000 1.181 101 K HN -0.203 nan 8.250 nan 0.000 0.425 102 S N 2.542 118.272 115.700 0.049 0.000 2.659 102 S HA 0.531 5.000 4.470 -0.001 0.000 0.312 102 S C -1.438 173.358 174.600 0.328 0.000 1.114 102 S CA -0.719 57.517 58.200 0.059 0.000 1.063 102 S CB 0.328 63.554 63.200 0.043 0.000 0.996 102 S HN 0.445 nan 8.310 nan 0.000 0.478 103 W N 2.862 124.123 121.300 -0.064 0.000 2.703 103 W HA 0.674 5.334 4.660 -0.001 0.000 0.359 103 W C 0.096 176.619 176.519 0.007 0.000 1.168 103 W CA -1.172 56.160 57.345 -0.022 0.000 1.177 103 W CB 0.914 30.364 29.460 -0.017 0.000 1.434 103 W HN 0.493 nan 8.180 nan 0.000 0.618 104 K N 1.363 121.914 120.400 0.251 0.000 2.523 104 K HA 0.484 4.804 4.320 -0.001 0.000 0.257 104 K C -2.280 174.452 176.600 0.219 0.000 0.932 104 K CA -0.640 55.753 56.287 0.177 0.000 0.812 104 K CB 2.047 34.596 32.500 0.081 0.000 1.326 104 K HN 0.340 nan 8.250 nan 0.000 0.433 105 F N 3.689 123.679 119.950 0.067 0.000 2.745 105 F HA 0.226 4.753 4.527 -0.001 0.000 0.343 105 F C -0.948 174.875 175.800 0.039 0.000 1.196 105 F CA -0.901 57.130 58.000 0.052 0.000 1.021 105 F CB 1.180 40.226 39.000 0.076 0.000 1.297 105 F HN 0.493 nan 8.300 nan 0.000 0.486 106 D N 6.362 126.594 120.400 -0.280 0.000 2.336 106 D HA 0.104 4.743 4.640 -0.001 0.000 0.249 106 D C 1.264 177.450 176.300 -0.190 0.000 1.213 106 D CA -0.099 53.800 54.000 -0.169 0.000 0.870 106 D CB 0.719 41.403 40.800 -0.194 0.000 1.076 106 D HN 0.680 nan 8.370 nan 0.000 0.483 107 I N 1.321 121.946 120.570 0.093 0.000 3.444 107 I HA 0.038 4.208 4.170 -0.001 0.000 0.287 107 I C 1.855 178.032 176.117 0.100 0.000 1.302 107 I CA 0.009 61.443 61.300 0.223 0.000 1.368 107 I CB 0.053 38.237 38.000 0.307 0.000 1.048 107 I HN 0.178 nan 8.210 nan 0.000 0.487 108 K N 2.188 122.513 120.400 -0.124 0.000 2.026 108 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 108 K C 2.376 178.929 176.600 -0.078 0.000 1.048 108 K CA 2.073 58.176 56.287 -0.307 0.000 0.929 108 K CB -0.105 32.062 32.500 -0.555 0.000 0.713 108 K HN 0.588 nan 8.250 nan 0.000 0.439 109 S N -0.482 115.175 115.700 -0.071 0.000 2.399 109 S HA -0.123 4.347 4.470 -0.001 0.000 0.231 109 S C 1.897 176.533 174.600 0.061 0.000 1.022 109 S CA 1.676 59.867 58.200 -0.014 0.000 0.983 109 S CB -0.604 62.571 63.200 -0.042 0.000 0.803 109 S HN 0.306 nan 8.310 nan 0.000 0.480 110 T N 2.229 116.847 114.554 0.107 0.000 2.737 110 T HA 0.031 4.380 4.350 -0.001 0.000 0.265 110 T C 1.920 176.738 174.700 0.196 0.000 1.038 110 T CA 1.351 63.552 62.100 0.170 0.000 1.144 110 T CB -0.549 68.456 68.868 0.229 0.000 0.866 110 T HN 0.293 nan 8.240 nan 0.000 0.434 111 V N 1.585 121.615 119.914 0.194 0.000 2.407 111 V HA -0.154 3.965 4.120 -0.001 0.000 0.248 111 V C 2.696 178.935 176.094 0.242 0.000 1.055 111 V CA 1.698 64.128 62.300 0.218 0.000 1.049 111 V CB -0.745 31.232 31.823 0.256 0.000 0.662 111 V HN 0.425 nan 8.190 nan 0.000 0.455 112 S N 0.141 115.956 115.700 0.191 0.000 2.368 112 S HA -0.121 4.349 4.470 -0.001 0.000 0.224 112 S C 2.255 176.941 174.600 0.144 0.000 1.029 112 S CA 1.303 59.594 58.200 0.152 0.000 0.988 112 S CB -0.451 62.805 63.200 0.093 0.000 0.838 112 S HN 0.646 nan 8.310 nan 0.000 0.462 113 A N 1.103 124.007 122.820 0.140 0.000 1.883 113 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 113 A C 1.911 179.584 177.584 0.147 0.000 1.186 113 A CA 1.608 53.718 52.037 0.121 0.000 0.624 113 A CB -0.949 18.120 19.000 0.114 0.000 0.822 113 A HN 0.500 nan 8.150 nan 0.000 0.444 114 F N 1.336 121.336 119.950 0.083 0.000 2.102 114 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 114 F C 2.590 178.460 175.800 0.117 0.000 1.105 114 F CA 2.039 60.096 58.000 0.095 0.000 1.239 114 F CB -0.301 38.750 39.000 0.085 0.000 0.991 114 F HN 0.202 nan 8.300 nan 0.000 0.474 115 S N 0.057 115.946 115.700 0.315 0.000 2.383 115 S HA -0.179 4.290 4.470 -0.001 0.000 0.227 115 S C 1.523 176.194 174.600 0.119 0.000 1.026 115 S CA 1.355 59.691 58.200 0.227 0.000 0.981 115 S CB -0.437 62.887 63.200 0.207 0.000 0.818 115 S HN 0.432 nan 8.310 nan 0.000 0.472 116 D N 1.050 121.502 120.400 0.086 0.000 2.144 116 D HA -0.079 4.560 4.640 -0.001 0.000 0.200 116 D C 2.083 178.386 176.300 0.005 0.000 0.978 116 D CA 0.884 54.913 54.000 0.048 0.000 0.833 116 D CB -0.391 40.435 40.800 0.043 0.000 0.961 116 D HN 0.289 nan 8.370 nan 0.000 0.470 117 Q N -0.542 119.230 119.800 -0.046 0.000 2.084 117 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 117 Q C 1.984 177.896 176.000 -0.147 0.000 0.978 117 Q CA 1.181 56.917 55.803 -0.111 0.000 0.844 117 Q CB -0.479 28.163 28.738 -0.160 0.000 0.898 117 Q HN 0.400 nan 8.270 nan 0.000 0.426 118 Y N 0.520 120.651 120.300 -0.280 0.000 2.145 118 Y HA -0.262 4.287 4.550 -0.000 0.000 0.286 118 Y C 2.343 178.184 175.900 -0.098 0.000 1.145 118 Y CA 2.308 60.271 58.100 -0.228 0.000 1.148 118 Y CB -0.108 38.232 38.460 -0.200 0.000 0.981 118 Y HN 0.278 nan 8.280 nan 0.000 0.507 119 Q N -0.179 119.682 119.800 0.102 0.000 2.119 119 Q HA -0.266 4.074 4.340 -0.001 0.000 0.201 119 Q C 2.410 178.391 176.000 -0.032 0.000 0.972 119 Q CA 1.687 57.526 55.803 0.060 0.000 0.847 119 Q CB -0.211 28.580 28.738 0.088 0.000 0.903 119 Q HN 0.671 nan 8.270 nan 0.000 0.433 120 Q N -0.315 119.455 119.800 -0.050 0.000 2.124 120 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 120 Q C 1.494 177.435 176.000 -0.098 0.000 0.977 120 Q CA 1.293 57.060 55.803 -0.060 0.000 0.850 120 Q CB 0.168 28.876 28.738 -0.050 0.000 0.901 120 Q HN 0.372 nan 8.270 nan 0.000 0.429 121 E N -0.188 119.915 120.200 -0.162 0.000 2.076 121 E HA -0.084 4.266 4.350 -0.001 0.000 0.190 121 E C 2.026 178.502 176.600 -0.207 0.000 0.979 121 E CA 1.774 58.060 56.400 -0.189 0.000 0.807 121 E CB 0.078 29.625 29.700 -0.254 0.000 0.761 121 E HN 0.589 nan 8.360 nan 0.000 0.454 122 T N -3.528 110.862 114.554 -0.275 0.000 3.015 122 T HA 0.259 4.609 4.350 -0.001 0.000 0.250 122 T C 1.589 176.224 174.700 -0.109 0.000 1.057 122 T CA 0.926 62.882 62.100 -0.239 0.000 1.066 122 T CB 0.525 69.141 68.868 -0.422 0.000 0.959 122 T HN 0.223 nan 8.240 nan 0.000 0.488 123 G N 1.467 110.224 108.800 -0.073 0.000 2.162 123 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.260 123 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.260 123 G C -0.466 174.448 174.900 0.023 0.000 0.976 123 G CA 0.260 45.349 45.100 -0.019 0.000 0.655 123 G HN 0.627 nan 8.290 nan 0.000 0.533 124 D N 0.027 120.462 120.400 0.060 0.000 2.256 124 D HA 0.438 5.077 4.640 -0.001 0.000 0.246 124 D C 0.170 176.592 176.300 0.204 0.000 1.042 124 D CA -0.336 53.745 54.000 0.134 0.000 0.841 124 D CB 1.343 42.265 40.800 0.203 0.000 1.223 124 D HN 0.350 nan 8.370 nan 0.000 0.470 125 Q N 1.726 121.612 119.800 0.144 0.000 2.286 125 Q HA 0.278 4.617 4.340 -0.001 0.000 0.257 125 Q C -0.228 175.833 176.000 0.101 0.000 0.941 125 Q CA -0.617 55.264 55.803 0.129 0.000 0.912 125 Q CB 0.859 29.645 28.738 0.080 0.000 1.192 125 Q HN 0.418 nan 8.270 nan 0.000 0.410 126 L N 3.539 124.789 121.223 0.044 0.000 2.525 126 L HA 0.014 4.354 4.340 -0.001 0.000 0.278 126 L C 0.937 177.804 176.870 -0.005 0.000 1.218 126 L CA -0.036 54.759 54.840 -0.075 0.000 0.878 126 L CB 0.127 42.114 42.059 -0.120 0.000 1.127 126 L HN 0.799 nan 8.230 nan 0.000 0.492 127 T N -1.751 112.808 114.554 0.009 0.000 2.855 127 T HA -0.084 4.266 4.350 -0.001 0.000 0.322 127 T C 0.861 175.591 174.700 0.050 0.000 1.088 127 T CA -0.432 61.696 62.100 0.047 0.000 1.104 127 T CB 0.786 69.701 68.868 0.078 0.000 0.996 127 T HN 0.665 nan 8.240 nan 0.000 0.549 128 D N 0.064 120.502 120.400 0.064 0.000 2.117 128 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 128 D C 1.434 177.773 176.300 0.065 0.000 0.987 128 D CA 0.955 54.984 54.000 0.048 0.000 0.829 128 D CB -0.374 40.459 40.800 0.055 0.000 0.961 128 D HN 0.624 nan 8.370 nan 0.000 0.460 129 F N 0.923 120.849 119.950 -0.040 0.000 2.146 129 F HA -0.124 4.403 4.527 -0.001 0.000 0.298 129 F C 2.007 177.767 175.800 -0.067 0.000 1.096 129 F CA 1.206 59.176 58.000 -0.050 0.000 1.275 129 F CB -0.209 38.768 39.000 -0.039 0.000 1.008 129 F HN -0.067 nan 8.300 nan 0.000 0.480 130 N N 0.662 119.403 118.700 0.067 0.000 2.188 130 N HA -0.184 4.556 4.740 -0.001 0.000 0.184 130 N C 1.887 177.307 175.510 -0.151 0.000 1.018 130 N CA 1.197 54.209 53.050 -0.062 0.000 0.858 130 N CB -0.491 37.990 38.487 -0.011 0.000 0.989 130 N HN 0.364 nan 8.380 nan 0.000 0.426 131 K N 0.701 121.035 120.400 -0.109 0.000 2.148 131 K HA -0.050 4.270 4.320 -0.001 0.000 0.204 131 K C 1.923 178.415 176.600 -0.180 0.000 1.050 131 K CA 1.211 57.429 56.287 -0.114 0.000 0.942 131 K CB -0.227 32.238 32.500 -0.058 0.000 0.724 131 K HN 0.133 nan 8.250 nan 0.000 0.446 132 G N 0.915 109.583 108.800 -0.220 0.000 2.408 132 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 132 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 132 G C 1.269 175.994 174.900 -0.293 0.000 1.150 132 G CA 0.534 45.478 45.100 -0.260 0.000 0.776 132 G HN 0.290 nan 8.290 nan 0.000 0.542 133 N N 0.416 118.900 118.700 -0.359 0.000 2.309 133 N HA -0.072 4.668 4.740 -0.001 0.000 0.182 133 N C 2.324 177.694 175.510 -0.233 0.000 1.018 133 N CA 0.769 53.636 53.050 -0.306 0.000 0.876 133 N CB -0.218 38.067 38.487 -0.337 0.000 0.972 133 N HN 0.190 nan 8.380 nan 0.000 0.434 134 V N 1.792 121.555 119.914 -0.252 0.000 2.287 134 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 134 V C 2.172 178.142 176.094 -0.206 0.000 1.053 134 V CA 1.562 63.681 62.300 -0.303 0.000 1.027 134 V CB -0.388 31.197 31.823 -0.397 0.000 0.646 134 V HN 0.306 nan 8.190 nan 0.000 0.447 135 K N 0.373 120.676 120.400 -0.162 0.000 2.032 135 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 135 K C 2.316 178.877 176.600 -0.066 0.000 1.048 135 K CA 1.606 57.838 56.287 -0.093 0.000 0.927 135 K CB -0.476 31.940 32.500 -0.141 0.000 0.712 135 K HN 0.481 nan 8.250 nan 0.000 0.441 136 A N 1.543 124.302 122.820 -0.100 0.000 1.933 136 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 136 A C 2.037 179.598 177.584 -0.039 0.000 1.175 136 A CA 1.278 53.276 52.037 -0.065 0.000 0.628 136 A CB -0.336 18.605 19.000 -0.097 0.000 0.814 136 A HN 0.210 nan 8.150 nan 0.000 0.444 137 R N -1.016 119.444 120.500 -0.067 0.000 2.115 137 R HA -0.039 4.301 4.340 -0.001 0.000 0.226 137 R C 2.080 178.359 176.300 -0.035 0.000 1.100 137 R CA 1.548 57.622 56.100 -0.043 0.000 0.980 137 R CB -0.525 29.730 30.300 -0.074 0.000 0.875 137 R HN 0.492 nan 8.270 nan 0.000 0.445 138 T N 0.673 115.199 114.554 -0.046 0.000 2.821 138 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 138 T C 1.713 176.422 174.700 0.015 0.000 1.046 138 T CA 0.980 63.076 62.100 -0.006 0.000 1.139 138 T CB -0.066 68.820 68.868 0.031 0.000 0.871 138 T HN 0.255 nan 8.240 nan 0.000 0.454 139 R N 0.584 121.102 120.500 0.030 0.000 2.096 139 R HA -0.000 4.340 4.340 -0.001 0.000 0.235 139 R C 2.537 178.856 176.300 0.033 0.000 1.127 139 R CA 1.088 57.211 56.100 0.037 0.000 0.968 139 R CB -0.384 29.946 30.300 0.049 0.000 0.861 139 R HN 0.312 nan 8.270 nan 0.000 0.440 140 M N 1.062 120.697 119.600 0.058 0.000 2.117 140 M HA -0.152 4.327 4.480 -0.001 0.000 0.262 140 M C 1.975 178.375 176.300 0.166 0.000 1.065 140 M CA 1.757 57.141 55.300 0.140 0.000 1.114 140 M CB -0.324 32.352 32.600 0.128 0.000 1.361 140 M HN 0.127 nan 8.290 nan 0.000 0.408 141 I N 0.519 121.123 120.570 0.057 0.000 2.226 141 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 141 I C 2.596 178.692 176.117 -0.037 0.000 1.100 141 I CA 1.171 62.488 61.300 0.028 0.000 1.374 141 I CB -0.746 37.245 38.000 -0.015 0.000 1.057 141 I HN 0.335 nan 8.210 nan 0.000 0.413 142 A N 0.333 123.059 122.820 -0.156 0.000 1.902 142 A HA -0.261 4.059 4.320 -0.001 0.000 0.217 142 A C 2.241 179.712 177.584 -0.187 0.000 1.181 142 A CA 1.618 53.431 52.037 -0.373 0.000 0.623 142 A CB -0.609 18.057 19.000 -0.557 0.000 0.818 142 A HN 0.458 nan 8.150 nan 0.000 0.443 143 Q N -1.810 117.941 119.800 -0.083 0.000 2.079 143 Q HA -0.168 4.172 4.340 -0.001 0.000 0.200 143 Q C 1.894 177.804 176.000 -0.151 0.000 0.974 143 Q CA 1.770 57.513 55.803 -0.101 0.000 0.840 143 Q CB -0.320 28.361 28.738 -0.096 0.000 0.898 143 Q HN 0.818 nan 8.270 nan 0.000 0.430 144 Y N 0.085 120.357 120.300 -0.047 0.000 2.293 144 Y HA -0.190 4.360 4.550 -0.000 0.000 0.291 144 Y C 2.297 178.176 175.900 -0.034 0.000 1.137 144 Y CA 0.981 59.063 58.100 -0.030 0.000 1.202 144 Y CB -0.240 38.206 38.460 -0.023 0.000 0.990 144 Y HN 0.158 nan 8.280 nan 0.000 0.537 145 A N 0.049 122.900 122.820 0.052 0.000 1.898 145 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 145 A C 2.186 179.784 177.584 0.023 0.000 1.181 145 A CA 1.531 53.581 52.037 0.023 0.000 0.620 145 A CB -0.931 18.048 19.000 -0.035 0.000 0.819 145 A HN 0.443 nan 8.150 nan 0.000 0.442 146 I N -0.158 120.412 120.570 -0.001 0.000 2.179 146 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 146 I C 2.713 178.803 176.117 -0.044 0.000 1.088 146 I CA 1.192 62.507 61.300 0.025 0.000 1.357 146 I CB -0.639 37.359 38.000 -0.003 0.000 1.051 146 I HN 0.395 nan 8.210 nan 0.000 0.409 147 G N 0.425 109.170 108.800 -0.092 0.000 2.440 147 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.218 147 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.218 147 G C 1.706 176.583 174.900 -0.038 0.000 1.154 147 G CA 0.890 45.927 45.100 -0.105 0.000 0.767 147 G HN 0.506 nan 8.290 nan 0.000 0.552 148 G N -0.216 108.590 108.800 0.009 0.000 2.404 148 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.215 148 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.215 148 G C 1.812 176.731 174.900 0.032 0.000 1.174 148 G CA 0.916 46.039 45.100 0.038 0.000 0.780 148 G HN 0.379 nan 8.290 nan 0.000 0.537 149 Q N 0.069 119.896 119.800 0.044 0.000 2.124 149 Q HA -0.071 4.269 4.340 -0.001 0.000 0.202 149 Q C 2.120 178.150 176.000 0.050 0.000 0.977 149 Q CA 1.047 56.887 55.803 0.062 0.000 0.850 149 Q CB -0.030 28.771 28.738 0.106 0.000 0.901 149 Q HN 0.442 nan 8.270 nan 0.000 0.429 150 E N -1.188 119.024 120.200 0.020 0.000 2.476 150 E HA 0.124 4.474 4.350 -0.001 0.000 0.199 150 E C 0.746 177.324 176.600 -0.038 0.000 1.021 150 E CA 0.553 56.947 56.400 -0.011 0.000 0.907 150 E CB 0.798 30.450 29.700 -0.080 0.000 0.974 150 E HN 0.433 nan 8.360 nan 0.000 0.489 151 G N 1.690 110.470 108.800 -0.033 0.000 2.204 151 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 151 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 151 G C 0.015 174.873 174.900 -0.070 0.000 1.062 151 G CA 0.371 45.447 45.100 -0.040 0.000 0.798 151 G HN 0.147 nan 8.290 nan 0.000 0.496 152 L N -0.979 120.195 121.223 -0.082 0.000 2.303 152 L HA 0.743 5.082 4.340 -0.001 0.000 0.266 152 L C 0.821 177.645 176.870 -0.076 0.000 1.011 152 L CA -1.376 53.398 54.840 -0.109 0.000 0.818 152 L CB 1.614 43.598 42.059 -0.126 0.000 1.326 152 L HN -0.000 nan 8.230 nan 0.000 0.435 153 L N 1.093 122.289 121.223 -0.044 0.000 2.357 153 L HA 0.434 4.773 4.340 -0.001 0.000 0.273 153 L C -0.466 176.403 176.870 -0.003 0.000 1.080 153 L CA -0.890 53.960 54.840 0.017 0.000 0.803 153 L CB 1.844 43.985 42.059 0.137 0.000 1.174 153 L HN 0.232 nan 8.230 nan 0.000 0.443 154 V N 4.021 123.845 119.914 -0.150 0.000 2.385 154 V HA 0.233 4.353 4.120 -0.001 0.000 0.269 154 V C 0.386 176.419 176.094 -0.102 0.000 1.043 154 V CA -0.409 61.752 62.300 -0.231 0.000 0.906 154 V CB 1.102 32.516 31.823 -0.682 0.000 0.995 154 V HN 0.467 nan 8.190 nan 0.000 0.467 155 L N 4.443 125.627 121.223 -0.065 0.000 2.397 155 L HA 0.587 4.927 4.340 -0.001 0.000 0.271 155 L C 0.986 177.811 176.870 -0.074 0.000 1.148 155 L CA 0.313 55.087 54.840 -0.111 0.000 0.825 155 L CB 0.683 42.638 42.059 -0.174 0.000 1.117 155 L HN 0.747 nan 8.230 nan 0.000 0.456 156 G N -0.513 108.241 108.800 -0.078 0.000 2.489 156 G HA2 0.493 4.453 3.960 -0.001 0.000 0.327 156 G HA3 0.493 4.453 3.960 -0.001 0.000 0.327 156 G C 0.232 175.095 174.900 -0.063 0.000 1.189 156 G CA -0.151 44.910 45.100 -0.064 0.000 0.962 156 G HN 0.619 nan 8.290 nan 0.000 0.486 157 T N -2.029 112.499 114.554 -0.044 0.000 3.174 157 T HA 0.190 4.540 4.350 -0.001 0.000 0.269 157 T C 0.194 174.907 174.700 0.023 0.000 1.017 157 T CA -0.232 61.872 62.100 0.008 0.000 0.899 157 T CB 0.086 68.983 68.868 0.049 0.000 1.077 157 T HN 0.409 nan 8.240 nan 0.000 0.552 158 D N 2.851 123.191 120.400 -0.100 0.000 2.399 158 D HA 0.180 4.819 4.640 -0.001 0.000 0.241 158 D C 0.381 176.644 176.300 -0.061 0.000 1.133 158 D CA 0.104 53.986 54.000 -0.198 0.000 0.890 158 D CB 0.463 41.058 40.800 -0.340 0.000 1.201 158 D HN 0.644 nan 8.370 nan 0.000 0.432 159 H N 0.217 119.281 119.070 -0.010 0.000 2.942 159 H HA 0.527 5.083 4.556 -0.001 0.000 0.316 159 H C 0.023 175.387 175.328 0.060 0.000 1.323 159 H CA -0.679 55.375 56.048 0.010 0.000 1.144 159 H CB 0.909 30.672 29.762 0.002 0.000 1.866 159 H HN 0.350 nan 8.280 nan 0.000 0.545 160 A N 0.492 123.452 122.820 0.233 0.000 1.972 160 A HA 0.006 4.326 4.320 -0.001 0.000 0.219 160 A C 2.211 179.922 177.584 0.211 0.000 1.169 160 A CA 1.932 54.075 52.037 0.176 0.000 0.635 160 A CB -1.066 18.021 19.000 0.145 0.000 0.810 160 A HN 0.788 nan 8.150 nan 0.000 0.446 161 A N -0.726 122.320 122.820 0.377 0.000 2.119 161 A HA 0.014 4.334 4.320 -0.001 0.000 0.216 161 A C 1.806 179.569 177.584 0.298 0.000 1.152 161 A CA 1.293 53.553 52.037 0.371 0.000 0.708 161 A CB -0.245 19.044 19.000 0.481 0.000 0.805 161 A HN 0.625 nan 8.150 nan 0.000 0.460 162 E N -0.559 119.648 120.200 0.012 0.000 2.216 162 E HA 0.129 4.479 4.350 -0.001 0.000 0.192 162 E C 2.238 178.954 176.600 0.193 0.000 0.973 162 E CA 0.553 57.002 56.400 0.083 0.000 0.851 162 E CB -0.088 29.536 29.700 -0.126 0.000 0.804 162 E HN 0.563 nan 8.360 nan 0.000 0.477 163 A N 1.041 123.938 122.820 0.128 0.000 1.898 163 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 163 A C 2.361 180.087 177.584 0.236 0.000 1.181 163 A CA 1.062 53.232 52.037 0.222 0.000 0.620 163 A CB -0.735 18.345 19.000 0.133 0.000 0.819 163 A HN 0.205 nan 8.150 nan 0.000 0.442 164 V N 0.746 120.796 119.914 0.227 0.000 2.490 164 V HA -0.163 3.957 4.120 -0.001 0.000 0.250 164 V C 2.529 178.755 176.094 0.221 0.000 1.061 164 V CA 2.754 65.225 62.300 0.284 0.000 1.064 164 V CB -0.603 31.319 31.823 0.165 0.000 0.670 164 V HN 0.822 nan 8.190 nan 0.000 0.461 165 T N -3.275 111.362 114.554 0.138 0.000 3.060 165 T HA 0.283 4.632 4.350 -0.001 0.000 0.249 165 T C 1.468 176.199 174.700 0.052 0.000 1.079 165 T CA 0.673 62.823 62.100 0.082 0.000 1.013 165 T CB 0.321 69.219 68.868 0.049 0.000 0.975 165 T HN 1.278 nan 8.240 nan 0.000 0.518 166 G N 1.488 110.299 108.800 0.018 0.000 2.249 166 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.273 166 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.273 166 G C -0.157 174.546 174.900 -0.330 0.000 1.036 166 G CA 0.013 44.947 45.100 -0.277 0.000 0.824 166 G HN 0.581 nan 8.290 nan 0.000 0.504 167 F N 1.783 121.654 119.950 -0.132 0.000 2.606 167 F HA 0.591 5.117 4.527 -0.000 0.000 0.347 167 F C 0.425 176.283 175.800 0.097 0.000 1.207 167 F CA -1.475 56.504 58.000 -0.035 0.000 1.306 167 F CB -0.626 38.411 39.000 0.062 0.000 1.657 167 F HN 0.310 nan 8.300 nan 0.000 0.606 168 F N -1.275 118.546 119.950 -0.215 0.000 2.693 168 F HA 0.544 5.071 4.527 -0.001 0.000 0.309 168 F C -0.907 174.753 175.800 -0.233 0.000 1.129 168 F CA -1.340 56.526 58.000 -0.222 0.000 0.948 168 F CB 0.467 39.389 39.000 -0.129 0.000 1.315 168 F HN -0.313 nan 8.300 nan 0.000 0.447 169 T N 1.581 116.138 114.554 0.004 0.000 2.817 169 T HA 0.210 4.559 4.350 -0.001 0.000 0.293 169 T C -0.322 174.395 174.700 0.027 0.000 0.964 169 T CA -0.585 61.461 62.100 -0.091 0.000 1.085 169 T CB 0.793 69.593 68.868 -0.113 0.000 0.921 169 T HN 0.706 nan 8.240 nan 0.000 0.502 170 K N 3.145 123.473 120.400 -0.120 0.000 2.419 170 K HA -0.011 4.309 4.320 -0.001 0.000 0.282 170 K C -0.331 176.105 176.600 -0.273 0.000 1.056 170 K CA 0.032 56.152 56.287 -0.278 0.000 1.035 170 K CB -0.141 32.127 32.500 -0.388 0.000 0.921 170 K HN 0.681 nan 8.250 nan 0.000 0.472 171 Y N 0.092 120.442 120.300 0.084 0.000 4.668 171 Y HA -0.294 4.256 4.550 -0.001 0.000 0.234 171 Y C 0.801 176.705 175.900 0.006 0.000 1.056 171 Y CA 0.800 58.914 58.100 0.022 0.000 2.025 171 Y CB -2.202 36.255 38.460 -0.005 0.000 1.613 171 Y HN 0.792 nan 8.280 nan 0.000 0.653 172 G N 0.584 109.443 108.800 0.098 0.000 3.223 172 G HA2 0.128 4.088 3.960 -0.001 0.000 0.198 172 G HA3 0.128 4.088 3.960 -0.001 0.000 0.198 172 G C 1.033 175.974 174.900 0.068 0.000 1.980 172 G CA 0.405 45.539 45.100 0.056 0.000 0.828 172 G HN 0.313 nan 8.290 nan 0.000 0.680 173 D N 0.624 121.051 120.400 0.045 0.000 2.310 173 D HA -0.014 4.626 4.640 -0.001 0.000 0.212 173 D C 2.141 178.422 176.300 -0.033 0.000 0.965 173 D CA 1.127 55.142 54.000 0.025 0.000 0.879 173 D CB -0.828 39.983 40.800 0.019 0.000 0.921 173 D HN 0.387 nan 8.370 nan 0.000 0.510 174 G N 0.532 109.329 108.800 -0.005 0.000 2.471 174 G HA2 0.000 3.960 3.960 -0.001 0.000 0.219 174 G HA3 0.000 3.960 3.960 -0.001 0.000 0.219 174 G C 1.023 175.891 174.900 -0.052 0.000 1.125 174 G CA 0.426 45.410 45.100 -0.193 0.000 0.775 174 G HN 0.479 nan 8.290 nan 0.000 0.548 175 G N 0.111 108.958 108.800 0.079 0.000 2.391 175 G HA2 0.634 4.594 3.960 -0.001 0.000 0.305 175 G HA3 0.634 4.594 3.960 -0.001 0.000 0.305 175 G C -0.349 174.681 174.900 0.215 0.000 1.072 175 G CA 0.619 45.813 45.100 0.156 0.000 1.016 175 G HN 0.622 nan 8.290 nan 0.000 0.418 176 A N 2.489 125.419 122.820 0.184 0.000 2.588 176 A HA 0.709 5.029 4.320 -0.001 0.000 0.290 176 A C 0.182 177.867 177.584 0.169 0.000 1.136 176 A CA -0.564 51.581 52.037 0.180 0.000 0.681 176 A CB 1.121 20.139 19.000 0.030 0.000 1.282 176 A HN 0.377 nan 8.150 nan 0.000 0.421 177 D N -0.606 119.853 120.400 0.097 0.000 2.262 177 D HA 0.214 4.854 4.640 -0.001 0.000 0.212 177 D C 0.517 176.776 176.300 -0.068 0.000 0.964 177 D CA 1.664 55.701 54.000 0.061 0.000 0.875 177 D CB 0.290 41.129 40.800 0.064 0.000 0.996 177 D HN 0.608 nan 8.370 nan 0.000 0.497 178 L N -2.567 118.586 121.223 -0.117 0.000 2.518 178 L HA 0.521 4.861 4.340 -0.001 0.000 0.257 178 L C -1.772 175.052 176.870 -0.078 0.000 0.980 178 L CA -0.951 53.795 54.840 -0.158 0.000 0.837 178 L CB 2.192 43.997 42.059 -0.424 0.000 1.410 178 L HN -0.317 nan 8.230 nan 0.000 0.410 179 L N 2.959 124.192 121.223 0.018 0.000 2.388 179 L HA 0.455 4.794 4.340 -0.001 0.000 0.267 179 L C -1.736 175.144 176.870 0.017 0.000 0.995 179 L CA -1.261 53.563 54.840 -0.027 0.000 0.864 179 L CB 1.969 43.982 42.059 -0.076 0.000 1.216 179 L HN 0.550 nan 8.230 nan 0.000 0.430 180 P HA -0.025 nan 4.420 nan 0.000 0.229 180 P C 1.020 178.302 177.300 -0.030 0.000 1.160 180 P CA 0.742 63.862 63.100 0.033 0.000 0.777 180 P CB 0.590 32.255 31.700 -0.059 0.000 0.814 181 L N -1.094 120.111 121.223 -0.031 0.000 2.640 181 L HA 0.167 4.507 4.340 -0.001 0.000 0.230 181 L C 0.548 177.427 176.870 0.015 0.000 1.123 181 L CA -0.047 54.792 54.840 -0.003 0.000 0.900 181 L CB -0.797 41.289 42.059 0.046 0.000 1.146 181 L HN -0.193 nan 8.230 nan 0.000 0.484 182 T N 0.971 115.504 114.554 -0.035 0.000 2.923 182 T HA 0.187 4.536 4.350 -0.001 0.000 0.304 182 T C 1.316 176.024 174.700 0.014 0.000 1.044 182 T CA 1.293 63.384 62.100 -0.016 0.000 1.141 182 T CB 0.862 69.676 68.868 -0.090 0.000 1.023 182 T HN 0.628 nan 8.240 nan 0.000 0.533 183 G N 2.228 111.077 108.800 0.081 0.000 2.253 183 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.251 183 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.251 183 G C 0.152 175.090 174.900 0.064 0.000 0.998 183 G CA -0.206 44.947 45.100 0.088 0.000 0.621 183 G HN 0.681 nan 8.290 nan 0.000 0.524 184 L N 2.385 123.642 121.223 0.058 0.000 2.380 184 L HA 0.495 4.835 4.340 -0.001 0.000 0.273 184 L C 1.630 178.534 176.870 0.056 0.000 1.138 184 L CA 0.057 54.910 54.840 0.022 0.000 0.832 184 L CB 1.021 43.060 42.059 -0.033 0.000 1.124 184 L HN 0.438 nan 8.230 nan 0.000 0.454 185 T N -0.982 113.587 114.554 0.025 0.000 2.788 185 T HA 0.135 4.485 4.350 -0.001 0.000 0.280 185 T C 0.923 175.587 174.700 -0.061 0.000 0.984 185 T CA -0.641 61.487 62.100 0.046 0.000 0.972 185 T CB 1.397 70.293 68.868 0.047 0.000 1.039 185 T HN 0.491 nan 8.240 nan 0.000 0.530 186 K N 0.366 120.736 120.400 -0.049 0.000 2.057 186 K HA -0.056 4.264 4.320 -0.001 0.000 0.206 186 K C 2.620 179.119 176.600 -0.168 0.000 1.050 186 K CA 1.657 57.816 56.287 -0.213 0.000 0.935 186 K CB -0.343 31.991 32.500 -0.277 0.000 0.715 186 K HN 0.770 nan 8.250 nan 0.000 0.439 187 R N 0.042 120.492 120.500 -0.083 0.000 2.115 187 R HA -0.088 4.251 4.340 -0.001 0.000 0.230 187 R C 2.061 178.298 176.300 -0.105 0.000 1.111 187 R CA 1.462 57.513 56.100 -0.082 0.000 0.976 187 R CB -0.515 29.762 30.300 -0.038 0.000 0.870 187 R HN 0.216 nan 8.270 nan 0.000 0.445 188 Q N 0.725 120.471 119.800 -0.090 0.000 2.124 188 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 188 Q C 2.334 178.258 176.000 -0.127 0.000 0.977 188 Q CA 1.561 57.308 55.803 -0.093 0.000 0.850 188 Q CB -0.238 28.461 28.738 -0.064 0.000 0.901 188 Q HN 0.654 nan 8.270 nan 0.000 0.429 189 G N 0.992 109.695 108.800 -0.163 0.000 2.418 189 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.217 189 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.217 189 G C 1.372 176.160 174.900 -0.186 0.000 1.158 189 G CA 0.741 45.732 45.100 -0.181 0.000 0.771 189 G HN 0.202 nan 8.290 nan 0.000 0.545 190 R N -0.244 120.127 120.500 -0.216 0.000 2.091 190 R HA -0.090 4.250 4.340 -0.001 0.000 0.238 190 R C 2.687 178.745 176.300 -0.403 0.000 1.136 190 R CA 1.912 57.809 56.100 -0.339 0.000 0.959 190 R CB -0.510 29.604 30.300 -0.311 0.000 0.856 190 R HN 0.333 nan 8.270 nan 0.000 0.437 191 T N 1.358 115.755 114.554 -0.261 0.000 2.746 191 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 191 T C 1.598 176.196 174.700 -0.170 0.000 1.039 191 T CA 1.073 63.049 62.100 -0.207 0.000 1.142 191 T CB -0.111 68.677 68.868 -0.134 0.000 0.866 191 T HN 0.059 nan 8.240 nan 0.000 0.444 192 L N 0.652 121.793 121.223 -0.136 0.000 2.046 192 L HA 0.072 4.412 4.340 -0.001 0.000 0.208 192 L C 2.336 179.161 176.870 -0.075 0.000 1.077 192 L CA 1.282 56.071 54.840 -0.086 0.000 0.747 192 L CB -1.153 40.868 42.059 -0.063 0.000 0.896 192 L HN 0.269 nan 8.230 nan 0.000 0.432 193 L N -0.925 120.226 121.223 -0.120 0.000 2.079 193 L HA -0.267 4.073 4.340 -0.001 0.000 0.210 193 L C 2.498 179.296 176.870 -0.121 0.000 1.081 193 L CA 1.307 56.094 54.840 -0.090 0.000 0.752 193 L CB -0.441 41.562 42.059 -0.094 0.000 0.896 193 L HN 0.248 nan 8.230 nan 0.000 0.433 194 K N -0.349 119.897 120.400 -0.256 0.000 2.057 194 K HA -0.228 4.092 4.320 -0.001 0.000 0.207 194 K C 2.054 178.616 176.600 -0.064 0.000 1.049 194 K CA 1.350 57.531 56.287 -0.178 0.000 0.931 194 K CB -0.091 32.252 32.500 -0.262 0.000 0.714 194 K HN 0.064 nan 8.250 nan 0.000 0.440 195 E N 1.262 121.429 120.200 -0.056 0.000 2.110 195 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 195 E C 1.409 178.030 176.600 0.036 0.000 0.988 195 E CA 1.138 57.532 56.400 -0.012 0.000 0.804 195 E CB -0.076 29.612 29.700 -0.020 0.000 0.745 195 E HN 0.222 nan 8.360 nan 0.000 0.458 196 L N -0.905 120.363 121.223 0.075 0.000 2.599 196 L HA 0.201 4.541 4.340 -0.001 0.000 0.230 196 L C 1.181 178.214 176.870 0.271 0.000 1.141 196 L CA 0.332 55.282 54.840 0.185 0.000 0.877 196 L CB -0.230 42.000 42.059 0.285 0.000 1.009 196 L HN 0.404 nan 8.230 nan 0.000 0.447 197 G N 0.588 109.468 108.800 0.132 0.000 2.198 197 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.257 197 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.257 197 G C 0.401 175.276 174.900 -0.043 0.000 1.042 197 G CA 0.084 45.246 45.100 0.102 0.000 0.791 197 G HN 0.504 nan 8.290 nan 0.000 0.502 198 A N 0.175 122.777 122.820 -0.363 0.000 2.425 198 A HA 0.650 4.970 4.320 -0.001 0.000 0.242 198 A C -1.135 176.216 177.584 -0.390 0.000 1.077 198 A CA -0.514 50.944 52.037 -0.965 0.000 0.781 198 A CB 0.188 18.729 19.000 -0.765 0.000 1.020 198 A HN 0.277 nan 8.150 nan 0.000 0.494 199 P HA 0.111 nan 4.420 nan 0.000 0.271 199 P C 0.463 177.538 177.300 -0.375 0.000 1.220 199 P CA -0.039 62.911 63.100 -0.251 0.000 0.768 199 P CB 0.574 32.165 31.700 -0.182 0.000 0.848 200 E N 3.153 123.098 120.200 -0.424 0.000 2.204 200 E HA -0.265 4.084 4.350 -0.001 0.000 0.195 200 E C 1.629 177.750 176.600 -0.798 0.000 0.990 200 E CA 0.551 56.401 56.400 -0.917 0.000 0.821 200 E CB -0.333 29.065 29.700 -0.505 0.000 0.750 200 E HN 0.114 nan 8.360 nan 0.000 0.477 201 R N 1.707 121.960 120.500 -0.411 0.000 2.117 201 R HA -0.103 4.236 4.340 -0.001 0.000 0.243 201 R C 2.066 178.207 176.300 -0.265 0.000 1.143 201 R CA 1.536 57.473 56.100 -0.271 0.000 0.968 201 R CB -0.687 29.519 30.300 -0.158 0.000 0.863 201 R HN 0.385 nan 8.270 nan 0.000 0.444 202 L N -0.022 121.025 121.223 -0.293 0.000 2.376 202 L HA -0.046 4.294 4.340 -0.001 0.000 0.219 202 L C 1.311 178.126 176.870 -0.091 0.000 1.133 202 L CA 0.866 55.616 54.840 -0.149 0.000 0.816 202 L CB -0.300 41.698 42.059 -0.102 0.000 0.933 202 L HN 0.358 nan 8.230 nan 0.000 0.449 203 Y N -3.762 116.489 120.300 -0.082 0.000 2.445 203 Y HA 0.312 4.862 4.550 -0.001 0.000 0.247 203 Y C 1.721 177.584 175.900 -0.062 0.000 1.129 203 Y CA -0.337 57.714 58.100 -0.081 0.000 1.251 203 Y CB -0.473 37.929 38.460 -0.097 0.000 1.176 203 Y HN -0.107 nan 8.280 nan 0.000 0.522 204 L N 1.511 122.643 121.223 -0.152 0.000 2.416 204 L HA 0.106 4.445 4.340 -0.001 0.000 0.216 204 L C 1.114 177.965 176.870 -0.031 0.000 1.098 204 L CA 0.026 54.834 54.840 -0.054 0.000 0.840 204 L CB -0.094 41.889 42.059 -0.125 0.000 0.981 204 L HN 0.137 nan 8.230 nan 0.000 0.462 205 K N 0.680 121.052 120.400 -0.046 0.000 2.230 205 K HA 0.084 4.403 4.320 -0.001 0.000 0.253 205 K C -0.235 176.374 176.600 0.015 0.000 1.008 205 K CA -0.506 55.772 56.287 -0.015 0.000 0.910 205 K CB 0.658 33.147 32.500 -0.018 0.000 0.994 205 K HN -0.159 nan 8.250 nan 0.000 0.495 206 E N 1.867 122.087 120.200 0.032 0.000 2.344 206 E HA 0.134 4.484 4.350 -0.001 0.000 0.270 206 E C -2.131 174.512 176.600 0.071 0.000 1.021 206 E CA -1.882 54.554 56.400 0.059 0.000 0.887 206 E CB 0.471 30.209 29.700 0.064 0.000 0.997 206 E HN 0.454 nan 8.360 nan 0.000 0.429 207 P HA -0.014 nan 4.420 nan 0.000 0.264 207 P C -0.405 176.991 177.300 0.161 0.000 1.183 207 P CA 0.488 63.655 63.100 0.112 0.000 0.763 207 P CB 0.592 32.362 31.700 0.117 0.000 0.807 208 T N 0.908 115.561 114.554 0.165 0.000 2.982 208 T HA 0.541 4.891 4.350 -0.001 0.000 0.321 208 T C 0.510 175.320 174.700 0.183 0.000 1.229 208 T CA -0.131 62.075 62.100 0.177 0.000 1.044 208 T CB 0.940 69.880 68.868 0.120 0.000 1.184 208 T HN 0.168 nan 8.240 nan 0.000 0.477 209 A N 2.830 125.773 122.820 0.205 0.000 2.132 209 A HA 0.311 4.631 4.320 -0.001 0.000 0.213 209 A C 0.945 178.564 177.584 0.059 0.000 1.154 209 A CA 1.182 53.288 52.037 0.115 0.000 0.753 209 A CB -0.651 18.372 19.000 0.038 0.000 0.826 209 A HN 1.106 nan 8.150 nan 0.000 0.469 210 D N -1.085 119.356 120.400 0.068 0.000 2.740 210 D HA -0.164 4.476 4.640 -0.001 0.000 0.231 210 D C 0.325 176.625 176.300 0.001 0.000 1.194 210 D CA 0.724 54.750 54.000 0.043 0.000 0.673 210 D CB -1.377 39.454 40.800 0.051 0.000 0.995 210 D HN 0.466 nan 8.370 nan 0.000 0.411 211 L N -0.433 120.772 121.223 -0.029 0.000 2.590 211 L HA 0.216 4.556 4.340 -0.001 0.000 0.227 211 L C 0.971 177.779 176.870 -0.105 0.000 1.099 211 L CA -0.091 54.693 54.840 -0.093 0.000 0.872 211 L CB 0.105 42.076 42.059 -0.147 0.000 1.088 211 L HN 0.154 nan 8.230 nan 0.000 0.479 212 L N 0.096 121.290 121.223 -0.047 0.000 2.289 212 L HA 0.226 4.566 4.340 -0.001 0.000 0.285 212 L C 0.682 177.541 176.870 -0.019 0.000 1.049 212 L CA -0.549 54.275 54.840 -0.028 0.000 0.804 212 L CB 1.405 43.478 42.059 0.024 0.000 1.195 212 L HN -0.057 nan 8.230 nan 0.000 0.428 213 D N 0.907 121.292 120.400 -0.024 0.000 2.144 213 D HA -0.124 4.516 4.640 -0.001 0.000 0.200 213 D C 1.509 177.824 176.300 0.024 0.000 0.978 213 D CA 1.438 55.440 54.000 0.004 0.000 0.833 213 D CB 0.381 41.188 40.800 0.012 0.000 0.961 213 D HN 0.608 nan 8.370 nan 0.000 0.470 214 E N -0.056 120.160 120.200 0.027 0.000 2.318 214 E HA 0.052 4.402 4.350 -0.001 0.000 0.193 214 E C 0.349 176.970 176.600 0.034 0.000 0.998 214 E CA 0.475 56.894 56.400 0.032 0.000 0.859 214 E CB 0.406 30.126 29.700 0.034 0.000 0.812 214 E HN 0.072 nan 8.360 nan 0.000 0.492 215 K N 1.500 121.923 120.400 0.037 0.000 3.084 215 K HA 0.221 4.541 4.320 -0.001 0.000 0.172 215 K C -2.692 173.933 176.600 0.043 0.000 1.078 215 K CA -1.523 54.789 56.287 0.042 0.000 0.875 215 K CB 1.351 33.881 32.500 0.050 0.000 1.064 215 K HN -0.039 nan 8.250 nan 0.000 0.597 216 P HA -0.080 nan 4.420 nan 0.000 0.267 216 P C -0.174 177.153 177.300 0.046 0.000 1.200 216 P CA 0.355 63.478 63.100 0.039 0.000 0.772 216 P CB 0.618 32.341 31.700 0.039 0.000 0.855 217 Q N -1.916 117.914 119.800 0.051 0.000 2.481 217 Q HA -0.260 4.080 4.340 -0.001 0.000 0.272 217 Q C 0.191 176.231 176.000 0.067 0.000 1.157 217 Q CA 0.988 56.826 55.803 0.058 0.000 0.935 217 Q CB -1.837 26.931 28.738 0.049 0.000 1.338 217 Q HN 0.688 nan 8.270 nan 0.000 0.494 218 Q N 1.303 121.148 119.800 0.075 0.000 2.300 218 Q HA 0.204 4.543 4.340 -0.001 0.000 0.280 218 Q C 0.146 176.209 176.000 0.105 0.000 1.033 218 Q CA 0.479 56.333 55.803 0.085 0.000 0.903 218 Q CB 0.658 29.454 28.738 0.098 0.000 1.195 218 Q HN 0.348 nan 8.270 nan 0.000 0.386 219 S N 3.245 118.998 115.700 0.088 0.000 2.564 219 S HA 0.042 4.512 4.470 -0.001 0.000 0.278 219 S C 0.289 174.948 174.600 0.099 0.000 1.333 219 S CA -0.495 57.762 58.200 0.095 0.000 1.048 219 S CB 1.019 64.259 63.200 0.067 0.000 0.900 219 S HN 0.713 nan 8.310 nan 0.000 0.505 220 D N 2.080 122.549 120.400 0.116 0.000 2.116 220 D HA -0.139 4.501 4.640 -0.001 0.000 0.193 220 D C 1.777 177.970 176.300 -0.177 0.000 0.998 220 D CA 1.850 55.836 54.000 -0.024 0.000 0.836 220 D CB -0.309 40.434 40.800 -0.094 0.000 0.951 220 D HN 0.843 nan 8.370 nan 0.000 0.449 221 E N -0.129 119.997 120.200 -0.123 0.000 2.153 221 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 221 E C 1.980 178.524 176.600 -0.093 0.000 0.988 221 E CA 1.113 57.413 56.400 -0.166 0.000 0.811 221 E CB -0.083 29.561 29.700 -0.094 0.000 0.746 221 E HN 0.240 nan 8.360 nan 0.000 0.466 222 T N 0.919 115.454 114.554 -0.032 0.000 2.746 222 T HA -0.191 4.159 4.350 -0.001 0.000 0.267 222 T C 1.828 176.529 174.700 0.002 0.000 1.039 222 T CA 1.393 63.489 62.100 -0.006 0.000 1.142 222 T CB -0.131 68.751 68.868 0.024 0.000 0.866 222 T HN 0.250 nan 8.240 nan 0.000 0.444 223 E N 0.348 120.566 120.200 0.030 0.000 2.106 223 E HA -0.035 4.315 4.350 -0.001 0.000 0.192 223 E C 2.056 178.669 176.600 0.022 0.000 0.984 223 E CA 0.689 57.137 56.400 0.081 0.000 0.806 223 E CB -0.092 29.753 29.700 0.241 0.000 0.750 223 E HN 0.419 nan 8.360 nan 0.000 0.458 224 L N -0.804 120.364 121.223 -0.092 0.000 2.179 224 L HA 0.107 4.446 4.340 -0.001 0.000 0.208 224 L C 1.652 178.455 176.870 -0.111 0.000 1.096 224 L CA 0.657 55.412 54.840 -0.142 0.000 0.779 224 L CB -0.018 41.845 42.059 -0.327 0.000 0.922 224 L HN 0.432 nan 8.230 nan 0.000 0.443 225 G N 0.947 109.684 108.800 -0.105 0.000 2.147 225 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.244 225 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.244 225 G C -0.120 174.716 174.900 -0.106 0.000 1.005 225 G CA 0.525 45.575 45.100 -0.084 0.000 0.713 225 G HN 0.319 nan 8.290 nan 0.000 0.515 226 I N 0.347 120.824 120.570 -0.155 0.000 2.841 226 I HA 0.612 4.782 4.170 -0.001 0.000 0.298 226 I C 0.301 176.281 176.117 -0.227 0.000 1.304 226 I CA -0.321 60.879 61.300 -0.168 0.000 1.019 226 I CB 1.939 39.831 38.000 -0.179 0.000 1.282 226 I HN 0.369 nan 8.210 nan 0.000 0.432 227 S N 4.375 119.972 115.700 -0.172 0.000 2.646 227 S HA 0.343 4.813 4.470 -0.001 0.000 0.276 227 S C 0.608 175.088 174.600 -0.200 0.000 1.222 227 S CA -0.232 57.871 58.200 -0.160 0.000 1.014 227 S CB 0.990 64.159 63.200 -0.051 0.000 0.991 227 S HN 0.612 nan 8.310 nan 0.000 0.533 228 Y N 0.685 120.968 120.300 -0.029 0.000 2.293 228 Y HA -0.062 4.487 4.550 -0.001 0.000 0.291 228 Y C 2.117 178.018 175.900 0.002 0.000 1.137 228 Y CA 1.475 59.568 58.100 -0.011 0.000 1.202 228 Y CB -0.417 38.043 38.460 -0.001 0.000 0.990 228 Y HN 0.646 nan 8.280 nan 0.000 0.537 229 D N 0.020 120.493 120.400 0.122 0.000 2.144 229 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 229 D C 1.836 178.170 176.300 0.057 0.000 0.984 229 D CA 1.318 55.364 54.000 0.078 0.000 0.834 229 D CB -0.129 40.702 40.800 0.052 0.000 0.955 229 D HN 0.489 nan 8.370 nan 0.000 0.465 230 E N 0.145 120.361 120.200 0.027 0.000 2.072 230 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 230 E C 2.356 178.983 176.600 0.046 0.000 0.985 230 E CA 0.390 56.801 56.400 0.019 0.000 0.801 230 E CB 0.020 29.706 29.700 -0.024 0.000 0.750 230 E HN 0.271 nan 8.360 nan 0.000 0.452 231 I N 1.648 122.230 120.570 0.020 0.000 2.163 231 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 231 I C 1.788 177.993 176.117 0.147 0.000 1.085 231 I CA 1.156 62.493 61.300 0.061 0.000 1.347 231 I CB -0.203 37.818 38.000 0.035 0.000 1.044 231 I HN 0.052 nan 8.210 nan 0.000 0.408 232 D N 0.631 121.115 120.400 0.140 0.000 2.144 232 D HA -0.164 4.476 4.640 -0.001 0.000 0.200 232 D C 1.778 178.129 176.300 0.085 0.000 0.978 232 D CA 1.136 55.206 54.000 0.117 0.000 0.833 232 D CB -0.410 40.448 40.800 0.096 0.000 0.961 232 D HN 0.289 nan 8.370 nan 0.000 0.470 233 D N -0.288 120.161 120.400 0.082 0.000 2.123 233 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 233 D C 1.896 178.235 176.300 0.065 0.000 0.992 233 D CA 0.669 54.704 54.000 0.059 0.000 0.833 233 D CB -0.518 40.314 40.800 0.054 0.000 0.954 233 D HN 0.292 nan 8.370 nan 0.000 0.455 234 Y N 1.238 121.530 120.300 -0.013 0.000 2.097 234 Y HA -0.191 4.359 4.550 -0.000 0.000 0.282 234 Y C 2.215 178.096 175.900 -0.032 0.000 1.152 234 Y CA 1.521 59.606 58.100 -0.026 0.000 1.136 234 Y CB -0.366 38.074 38.460 -0.033 0.000 0.975 234 Y HN -0.077 nan 8.280 nan 0.000 0.498 235 L N -0.058 121.233 121.223 0.114 0.000 2.141 235 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 235 L C 1.826 178.664 176.870 -0.054 0.000 1.094 235 L CA 1.445 56.299 54.840 0.023 0.000 0.763 235 L CB -0.427 41.693 42.059 0.103 0.000 0.908 235 L HN 0.287 nan 8.230 nan 0.000 0.437 236 E N -0.300 119.880 120.200 -0.033 0.000 2.502 236 E HA 0.038 4.388 4.350 -0.001 0.000 0.194 236 E C 1.352 177.906 176.600 -0.077 0.000 1.062 236 E CA 0.458 56.832 56.400 -0.043 0.000 0.867 236 E CB 0.200 29.889 29.700 -0.018 0.000 0.888 236 E HN 0.529 nan 8.360 nan 0.000 0.510 237 G N 1.895 110.615 108.800 -0.133 0.000 2.176 237 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.253 237 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.253 237 G C 0.110 174.945 174.900 -0.109 0.000 0.979 237 G CA 0.024 45.036 45.100 -0.146 0.000 0.641 237 G HN 0.192 nan 8.290 nan 0.000 0.530 238 K N 0.771 121.126 120.400 -0.076 0.000 2.258 238 K HA 0.377 4.696 4.320 -0.001 0.000 0.264 238 K C 0.336 176.911 176.600 -0.042 0.000 1.007 238 K CA -0.465 55.796 56.287 -0.044 0.000 0.941 238 K CB 0.665 33.154 32.500 -0.019 0.000 0.966 238 K HN 0.077 nan 8.250 nan 0.000 0.480 239 E N 2.135 122.319 120.200 -0.026 0.000 2.417 239 E HA 0.019 4.368 4.350 -0.001 0.000 0.261 239 E C -0.387 176.219 176.600 0.009 0.000 1.000 239 E CA 0.054 56.446 56.400 -0.014 0.000 0.919 239 E CB 0.775 30.469 29.700 -0.010 0.000 0.955 239 E HN 0.404 nan 8.360 nan 0.000 0.455 240 V N 0.080 120.011 119.914 0.029 0.000 3.046 240 V HA 0.597 4.717 4.120 -0.001 0.000 0.316 240 V C 0.195 176.317 176.094 0.047 0.000 1.104 240 V CA -1.094 61.239 62.300 0.055 0.000 1.006 240 V CB 1.742 33.635 31.823 0.117 0.000 1.058 240 V HN 0.615 nan 8.190 nan 0.000 0.440 241 S N 1.654 117.376 115.700 0.037 0.000 2.572 241 S HA 0.486 4.956 4.470 -0.001 0.000 0.279 241 S C 1.357 175.975 174.600 0.030 0.000 1.341 241 S CA 0.082 58.296 58.200 0.024 0.000 1.043 241 S CB 1.106 64.313 63.200 0.012 0.000 0.887 241 S HN 1.941 nan 8.310 nan 0.000 0.516 242 A N 3.087 125.920 122.820 0.022 0.000 1.940 242 A HA -0.172 4.148 4.320 -0.001 0.000 0.219 242 A C 2.195 179.783 177.584 0.007 0.000 1.176 242 A CA 1.735 53.785 52.037 0.021 0.000 0.631 242 A CB -0.921 18.087 19.000 0.014 0.000 0.814 242 A HN 1.035 nan 8.150 nan 0.000 0.446 243 K N -0.563 119.835 120.400 -0.004 0.000 2.103 243 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 243 K C 1.618 178.195 176.600 -0.038 0.000 1.048 243 K CA 1.711 57.987 56.287 -0.019 0.000 0.930 243 K CB -0.649 31.840 32.500 -0.019 0.000 0.716 243 K HN 0.197 nan 8.250 nan 0.000 0.444 244 V N 1.837 121.731 119.914 -0.033 0.000 2.323 244 V HA -0.197 3.922 4.120 -0.001 0.000 0.244 244 V C 2.334 178.346 176.094 -0.137 0.000 1.041 244 V CA 2.029 64.285 62.300 -0.072 0.000 1.025 244 V CB -0.257 31.552 31.823 -0.024 0.000 0.656 244 V HN 0.413 nan 8.190 nan 0.000 0.451 245 S N -0.524 115.146 115.700 -0.051 0.000 2.370 245 S HA -0.278 4.191 4.470 -0.001 0.000 0.226 245 S C 1.954 176.493 174.600 -0.102 0.000 1.033 245 S CA 1.880 60.041 58.200 -0.065 0.000 1.011 245 S CB -0.330 62.971 63.200 0.168 0.000 0.852 245 S HN 0.729 nan 8.310 nan 0.000 0.457 246 E N 1.322 121.491 120.200 -0.052 0.000 2.038 246 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 246 E C 2.200 178.759 176.600 -0.069 0.000 1.000 246 E CA 1.124 57.499 56.400 -0.041 0.000 0.803 246 E CB -0.280 29.407 29.700 -0.023 0.000 0.750 246 E HN 0.479 nan 8.360 nan 0.000 0.448 247 A N 1.032 123.797 122.820 -0.092 0.000 1.877 247 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 247 A C 2.245 179.754 177.584 -0.126 0.000 1.186 247 A CA 1.214 53.194 52.037 -0.095 0.000 0.620 247 A CB -0.638 18.302 19.000 -0.100 0.000 0.822 247 A HN 0.315 nan 8.150 nan 0.000 0.443 248 L N -0.953 120.133 121.223 -0.228 0.000 2.072 248 L HA -0.154 4.186 4.340 -0.001 0.000 0.205 248 L C 2.548 179.308 176.870 -0.183 0.000 1.079 248 L CA 1.457 56.124 54.840 -0.288 0.000 0.752 248 L CB -0.565 41.119 42.059 -0.625 0.000 0.906 248 L HN 0.464 nan 8.230 nan 0.000 0.436 249 E N 0.064 120.166 120.200 -0.165 0.000 2.150 249 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 249 E C 2.064 178.700 176.600 0.059 0.000 0.985 249 E CA 0.892 57.281 56.400 -0.019 0.000 0.814 249 E CB 0.082 29.787 29.700 0.007 0.000 0.752 249 E HN 0.318 nan 8.360 nan 0.000 0.466 250 K N 1.197 121.609 120.400 0.020 0.000 2.001 250 K HA -0.103 4.217 4.320 -0.001 0.000 0.208 250 K C 2.154 178.783 176.600 0.047 0.000 1.048 250 K CA 1.003 57.311 56.287 0.035 0.000 0.932 250 K CB 0.122 32.627 32.500 0.009 0.000 0.715 250 K HN -0.076 nan 8.250 nan 0.000 0.437 251 R N -0.718 119.798 120.500 0.028 0.000 2.105 251 R HA -0.190 4.150 4.340 -0.001 0.000 0.239 251 R C 2.359 178.703 176.300 0.074 0.000 1.135 251 R CA 1.764 57.885 56.100 0.034 0.000 0.967 251 R CB -0.511 29.794 30.300 0.008 0.000 0.861 251 R HN 0.342 nan 8.270 nan 0.000 0.442 252 Y N 1.004 121.286 120.300 -0.031 0.000 2.145 252 Y HA -0.235 4.314 4.550 -0.000 0.000 0.286 252 Y C 2.770 178.676 175.900 0.010 0.000 1.145 252 Y CA 1.806 59.897 58.100 -0.015 0.000 1.148 252 Y CB -0.400 38.057 38.460 -0.006 0.000 0.981 252 Y HN -0.038 nan 8.280 nan 0.000 0.507 253 S N -0.168 115.612 115.700 0.133 0.000 2.368 253 S HA -0.225 4.245 4.470 -0.001 0.000 0.225 253 S C 2.026 176.660 174.600 0.056 0.000 1.030 253 S CA 1.705 59.952 58.200 0.078 0.000 0.999 253 S CB -0.399 62.879 63.200 0.130 0.000 0.844 253 S HN 0.589 nan 8.310 nan 0.000 0.459 254 M N 0.948 120.584 119.600 0.060 0.000 2.279 254 M HA -0.051 4.429 4.480 -0.001 0.000 0.264 254 M C 1.697 178.062 176.300 0.108 0.000 1.062 254 M CA 1.604 56.955 55.300 0.085 0.000 1.099 254 M CB -0.481 32.155 32.600 0.060 0.000 1.394 254 M HN 0.568 nan 8.290 nan 0.000 0.426 255 T N -3.746 110.788 114.554 -0.034 0.000 3.134 255 T HA 0.133 4.482 4.350 -0.001 0.000 0.260 255 T C 1.068 175.551 174.700 -0.361 0.000 1.027 255 T CA -0.215 61.757 62.100 -0.214 0.000 0.913 255 T CB 0.030 68.739 68.868 -0.265 0.000 1.046 255 T HN 0.382 nan 8.240 nan 0.000 0.553 256 E N 2.156 122.216 120.200 -0.234 0.000 2.130 256 E HA -0.321 4.029 4.350 -0.001 0.000 0.196 256 E C 2.137 178.482 176.600 -0.425 0.000 0.998 256 E CA 1.732 57.910 56.400 -0.371 0.000 0.806 256 E CB -0.296 29.263 29.700 -0.235 0.000 0.738 256 E HN 0.868 nan 8.360 nan 0.000 0.459 257 H N 0.303 119.297 119.070 -0.128 0.000 2.457 257 H HA -0.080 4.475 4.556 -0.000 0.000 0.297 257 H C 1.360 176.629 175.328 -0.098 0.000 1.092 257 H CA 1.333 57.375 56.048 -0.010 0.000 1.309 257 H CB -0.192 29.689 29.762 0.198 0.000 1.382 257 H HN 0.164 nan 8.280 nan 0.000 0.535 258 K N 0.676 120.648 120.400 -0.713 0.000 2.366 258 K HA 0.054 4.374 4.320 -0.001 0.000 0.198 258 K C 1.522 178.060 176.600 -0.103 0.000 1.044 258 K CA 0.423 56.450 56.287 -0.433 0.000 0.973 258 K CB 0.308 32.428 32.500 -0.633 0.000 0.767 258 K HN 0.332 nan 8.250 nan 0.000 0.475 259 R N 0.284 120.666 120.500 -0.196 0.000 2.509 259 R HA 0.151 4.491 4.340 -0.001 0.000 0.300 259 R C -0.001 176.167 176.300 -0.220 0.000 0.985 259 R CA -0.000 56.013 56.100 -0.145 0.000 1.092 259 R CB 0.669 30.862 30.300 -0.177 0.000 1.237 259 R HN 0.053 nan 8.270 nan 0.000 0.546 260 Q N 0.721 120.367 119.800 -0.257 0.000 2.433 260 Q HA 0.289 4.628 4.340 -0.001 0.000 0.279 260 Q C 0.033 176.037 176.000 0.006 0.000 1.105 260 Q CA -0.772 54.893 55.803 -0.230 0.000 0.815 260 Q CB 2.477 30.837 28.738 -0.632 0.000 1.403 260 Q HN 0.004 nan 8.270 nan 0.000 0.435 261 V N -1.283 118.686 119.914 0.092 0.000 3.237 261 V HA 0.310 4.429 4.120 -0.001 0.000 0.305 261 V C -2.169 174.078 176.094 0.255 0.000 1.096 261 V CA -1.401 61.003 62.300 0.173 0.000 1.130 261 V CB -0.794 31.123 31.823 0.155 0.000 1.048 261 V HN 0.572 nan 8.190 nan 0.000 0.484 262 P HA 0.253 nan 4.420 nan 0.000 0.265 262 P C -0.249 177.203 177.300 0.254 0.000 1.187 262 P CA 0.555 63.802 63.100 0.246 0.000 0.766 262 P CB 0.127 31.933 31.700 0.176 0.000 0.820 263 A N 2.733 125.687 122.820 0.223 0.000 2.388 263 A HA 0.502 4.822 4.320 -0.001 0.000 0.257 263 A C 0.595 178.197 177.584 0.029 0.000 1.095 263 A CA 0.143 52.263 52.037 0.138 0.000 0.791 263 A CB -0.143 18.729 19.000 -0.214 0.000 1.029 263 A HN 0.584 nan 8.150 nan 0.000 0.489 264 S N 2.016 117.786 115.700 0.117 0.000 2.715 264 S HA 0.484 4.954 4.470 -0.001 0.000 0.307 264 S C 0.923 175.602 174.600 0.131 0.000 1.119 264 S CA -0.095 58.173 58.200 0.112 0.000 0.937 264 S CB 1.078 64.440 63.200 0.271 0.000 1.150 264 S HN 1.056 nan 8.310 nan 0.000 0.521 265 M N -0.520 119.058 119.600 -0.036 0.000 2.632 265 M HA 0.192 4.671 4.480 -0.001 0.000 0.256 265 M C -0.052 176.111 176.300 -0.229 0.000 1.080 265 M CA 1.415 56.648 55.300 -0.112 0.000 1.084 265 M CB -0.925 31.471 32.600 -0.340 0.000 1.439 265 M HN 0.547 nan 8.290 nan 0.000 0.509 266 F N 0.897 120.933 119.950 0.144 0.000 2.765 266 F HA 0.264 4.791 4.527 -0.001 0.000 0.302 266 F C 0.195 176.062 175.800 0.111 0.000 1.111 266 F CA -0.461 57.600 58.000 0.102 0.000 1.359 266 F CB -0.158 38.894 39.000 0.087 0.000 1.097 266 F HN 0.113 nan 8.300 nan 0.000 0.577 267 D N 0.401 120.972 120.400 0.285 0.000 2.210 267 D HA 0.123 4.763 4.640 -0.001 0.000 0.249 267 D C 0.342 176.564 176.300 -0.129 0.000 1.062 267 D CA -0.008 54.114 54.000 0.203 0.000 0.891 267 D CB 1.534 42.523 40.800 0.316 0.000 1.186 267 D HN 0.066 nan 8.370 nan 0.000 0.432 268 D N 0.664 120.962 120.400 -0.171 0.000 2.407 268 D HA -0.011 4.629 4.640 -0.001 0.000 0.208 268 D C 1.961 178.006 176.300 -0.425 0.000 1.083 268 D CA -0.087 53.664 54.000 -0.415 0.000 0.844 268 D CB 0.209 40.902 40.800 -0.178 0.000 0.967 268 D HN 0.638 nan 8.370 nan 0.000 0.506 269 W N 1.454 122.685 121.300 -0.115 0.000 2.350 269 W HA -0.128 4.532 4.660 -0.001 0.000 0.289 269 W C 1.472 177.995 176.519 0.007 0.000 1.215 269 W CA 0.457 57.794 57.345 -0.013 0.000 1.236 269 W CB -1.373 28.136 29.460 0.082 0.000 1.130 269 W HN 0.120 nan 8.180 nan 0.000 0.541 270 W N 2.247 123.108 121.300 -0.732 0.000 2.905 270 W HA 0.264 4.924 4.660 -0.000 0.000 0.251 270 W C 0.482 176.839 176.519 -0.270 0.000 1.305 270 W CA -0.130 56.811 57.345 -0.673 0.000 1.465 270 W CB -0.837 27.866 29.460 -1.263 0.000 1.122 270 W HN -0.248 nan 8.180 nan 0.000 0.659 271 K N 0.000 119.949 120.400 -0.752 0.000 2.780 271 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 271 K CA 0.000 55.904 56.287 -0.638 0.000 0.838 271 K CB 0.000 31.986 32.500 -0.857 0.000 1.064 271 K HN 0.000 nan 8.250 nan 0.000 0.543