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 1j9m_1_A DATA FIRST_RESID 3 DATA SEQUENCE KPTIAAVGGY AMNNGTGTTL YTKAADTRRS TGSTTHIMTA KVVLAQSNLN DATA SEQUENCE LDAKVTIQKA YSDYVVANNA SQAHLIVGDK VTVRQLLYGL MLPSGCDAAY DATA SEQUENCE ALADKYGSGS TRAARVKSFI GKMNTAATNL GLHNTHFDSF DGXXXGANYS DATA SEQUENCE TPRDLTKIAS SAMKNSTFRT VVKTKAYTAK TVTKTGSIRT MDTWKNTNGL DATA SEQUENCE LSSYSGAIGV KTGSGPEAKY CLVFAATRGG KTVIGTVLAS TSIPARESDA DATA SEQUENCE TKIMNYGFAL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.380 176.600 -0.366 0.000 0.988 3 K CA 0.000 55.887 56.287 -0.666 0.000 0.838 3 K CB 0.000 32.307 32.500 -0.322 0.000 1.064 4 P HA 0.181 nan 4.420 nan 0.000 0.274 4 P C -0.745 176.520 177.300 -0.058 0.000 1.237 4 P CA -0.213 62.782 63.100 -0.175 0.000 0.793 4 P CB 0.876 32.457 31.700 -0.199 0.000 0.977 5 T N 1.950 116.480 114.554 -0.041 0.000 2.795 5 T HA 0.575 4.925 4.350 0.000 0.000 0.282 5 T C 0.366 175.060 174.700 -0.010 0.000 0.980 5 T CA -0.395 61.703 62.100 -0.003 0.000 1.012 5 T CB 0.098 68.961 68.868 -0.009 0.000 0.936 5 T HN 0.393 nan 8.240 nan 0.000 0.457 6 I N -0.277 120.307 120.570 0.023 0.000 2.892 6 I HA 0.820 4.990 4.170 0.000 0.000 0.306 6 I C 0.912 177.045 176.117 0.027 0.000 1.078 6 I CA -1.378 59.926 61.300 0.006 0.000 1.032 6 I CB 1.776 39.774 38.000 -0.003 0.000 1.229 6 I HN 0.582 nan 8.210 nan 0.000 0.435 7 A N 3.321 126.152 122.820 0.017 0.000 1.970 7 A HA 0.412 4.732 4.320 0.000 0.000 0.216 7 A C 1.489 179.103 177.584 0.050 0.000 1.170 7 A CA 0.917 52.971 52.037 0.028 0.000 0.645 7 A CB -0.660 18.351 19.000 0.017 0.000 0.816 7 A HN 1.005 nan 8.150 nan 0.000 0.447 8 A N 0.007 122.865 122.820 0.063 0.000 2.531 8 A HA 0.345 4.665 4.320 0.000 0.000 0.236 8 A C 1.191 178.828 177.584 0.088 0.000 1.062 8 A CA 0.395 52.483 52.037 0.086 0.000 0.760 8 A CB 0.102 19.166 19.000 0.105 0.000 0.995 8 A HN 1.148 nan 8.150 nan 0.000 0.501 9 V N 0.678 120.639 119.914 0.079 0.000 3.623 9 V HA 0.453 4.573 4.120 0.000 0.000 0.271 9 V C 0.872 177.012 176.094 0.076 0.000 1.248 9 V CA 0.540 62.880 62.300 0.066 0.000 1.156 9 V CB -1.026 30.825 31.823 0.047 0.000 0.870 9 V HN 1.159 nan 8.190 nan 0.000 0.453 10 G N -0.891 107.970 108.800 0.102 0.000 2.687 10 G HA2 0.690 4.650 3.960 0.000 0.000 0.301 10 G HA3 0.690 4.650 3.960 0.000 0.000 0.301 10 G C -0.611 174.398 174.900 0.182 0.000 1.416 10 G CA -0.115 45.055 45.100 0.118 0.000 1.005 10 G HN 0.708 nan 8.290 nan 0.000 0.509 11 G N -0.459 108.490 108.800 0.248 0.000 2.718 11 G HA2 0.680 4.640 3.960 0.000 0.000 0.295 11 G HA3 0.680 4.640 3.960 0.000 0.000 0.295 11 G C -2.301 172.883 174.900 0.473 0.000 1.421 11 G CA -0.755 44.575 45.100 0.382 0.000 0.902 11 G HN 1.048 nan 8.290 nan 0.000 0.501 12 Y N -0.034 120.461 120.300 0.325 0.000 2.521 12 Y HA 0.661 5.211 4.550 0.000 0.000 0.328 12 Y C -1.079 174.949 175.900 0.214 0.000 1.151 12 Y CA -0.278 57.977 58.100 0.257 0.000 1.054 12 Y CB 1.852 40.369 38.460 0.096 0.000 1.338 12 Y HN 1.301 nan 8.280 nan 0.000 0.453 13 A N 6.592 129.035 122.820 -0.629 0.000 2.547 13 A HA 0.872 5.192 4.320 0.000 0.000 0.297 13 A C -1.430 175.781 177.584 -0.621 0.000 1.056 13 A CA -0.433 51.366 52.037 -0.396 0.000 0.688 13 A CB 1.508 20.509 19.000 0.002 0.000 1.282 13 A HN 1.052 nan 8.150 nan 0.000 0.400 14 M N 1.089 120.502 119.600 -0.312 0.000 2.664 14 M HA 0.590 5.071 4.480 0.000 0.000 0.279 14 M C -1.262 174.980 176.300 -0.096 0.000 1.275 14 M CA -0.788 54.407 55.300 -0.174 0.000 0.829 14 M CB 1.885 34.486 32.600 0.003 0.000 1.727 14 M HN 0.575 nan 8.290 nan 0.000 0.459 15 N N 2.027 120.690 118.700 -0.063 0.000 2.401 15 N HA 0.108 4.848 4.740 0.000 0.000 0.255 15 N C -0.222 175.284 175.510 -0.006 0.000 1.110 15 N CA 0.334 53.360 53.050 -0.040 0.000 0.949 15 N CB 0.722 39.194 38.487 -0.025 0.000 1.110 15 N HN 0.980 nan 8.380 nan 0.000 0.490 16 N N 2.812 121.514 118.700 0.003 0.000 2.205 16 N HA -0.141 4.599 4.740 0.000 0.000 0.186 16 N C 1.348 176.870 175.510 0.020 0.000 1.015 16 N CA 1.315 54.374 53.050 0.016 0.000 0.862 16 N CB 0.070 38.572 38.487 0.025 0.000 0.986 16 N HN 0.679 nan 8.380 nan 0.000 0.429 17 G N -0.589 108.226 108.800 0.026 0.000 2.430 17 G HA2 -0.166 3.795 3.960 0.000 0.000 0.216 17 G HA3 -0.166 3.795 3.960 0.000 0.000 0.216 17 G C 1.509 176.421 174.900 0.019 0.000 1.146 17 G CA 1.383 46.498 45.100 0.025 0.000 0.793 17 G HN 0.529 nan 8.290 nan 0.000 0.537 18 T N -4.023 110.542 114.554 0.018 0.000 2.990 18 T HA 0.393 4.743 4.350 0.000 0.000 0.249 18 T C 1.946 176.658 174.700 0.019 0.000 1.039 18 T CA 0.999 63.108 62.100 0.016 0.000 1.036 18 T CB 0.395 69.271 68.868 0.014 0.000 0.994 18 T HN 1.286 nan 8.240 nan 0.000 0.489 19 G N 1.248 110.062 108.800 0.024 0.000 2.199 19 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 19 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 19 G C 0.238 175.169 174.900 0.052 0.000 0.982 19 G CA 0.189 45.313 45.100 0.041 0.000 0.632 19 G HN 0.728 nan 8.290 nan 0.000 0.529 20 T N 2.670 117.240 114.554 0.027 0.000 2.853 20 T HA 0.442 4.792 4.350 0.000 0.000 0.298 20 T C 0.821 175.523 174.700 0.004 0.000 0.978 20 T CA 0.874 62.986 62.100 0.020 0.000 1.152 20 T CB 0.974 69.843 68.868 0.002 0.000 0.914 20 T HN 0.289 nan 8.240 nan 0.000 0.539 21 T N 4.387 118.956 114.554 0.025 0.000 2.916 21 T HA 0.199 4.549 4.350 0.000 0.000 0.303 21 T C 1.339 175.990 174.700 -0.081 0.000 1.025 21 T CA -0.267 61.812 62.100 -0.036 0.000 1.142 21 T CB 0.354 69.267 68.868 0.075 0.000 0.947 21 T HN 0.442 nan 8.240 nan 0.000 0.544 22 L N 1.649 122.783 121.223 -0.148 0.000 2.717 22 L HA 0.425 4.765 4.340 0.000 0.000 0.239 22 L C -0.192 176.739 176.870 0.102 0.000 1.086 22 L CA -0.116 54.678 54.840 -0.078 0.000 0.897 22 L CB 0.429 42.408 42.059 -0.133 0.000 1.214 22 L HN 0.620 nan 8.230 nan 0.000 0.508 23 Y N 0.647 120.879 120.300 -0.114 0.000 2.521 23 Y HA 0.472 5.022 4.550 0.000 0.000 0.332 23 Y C -1.008 174.864 175.900 -0.046 0.000 1.121 23 Y CA -0.956 57.156 58.100 0.019 0.000 1.037 23 Y CB 1.765 40.285 38.460 0.100 0.000 1.330 23 Y HN -0.029 nan 8.280 nan 0.000 0.452 24 T N 2.555 116.707 114.554 -0.671 0.000 2.916 24 T HA 0.602 4.952 4.350 0.000 0.000 0.305 24 T C -1.576 172.825 174.700 -0.498 0.000 1.119 24 T CA -1.009 60.903 62.100 -0.313 0.000 1.008 24 T CB 2.060 70.903 68.868 -0.041 0.000 1.129 24 T HN 0.753 nan 8.240 nan 0.000 0.480 25 K N 1.924 122.246 120.400 -0.130 0.000 2.707 25 K HA 0.516 4.836 4.320 0.000 0.000 0.283 25 K C 0.122 176.748 176.600 0.042 0.000 1.105 25 K CA 0.015 56.273 56.287 -0.050 0.000 1.018 25 K CB 0.560 33.098 32.500 0.064 0.000 1.315 25 K HN 1.646 nan 8.250 nan 0.000 0.495 26 A N 2.598 125.427 122.820 0.015 0.000 2.704 26 A HA -0.270 4.050 4.320 0.000 0.000 0.299 26 A C 1.281 178.889 177.584 0.040 0.000 1.507 26 A CA 1.313 53.362 52.037 0.022 0.000 0.776 26 A CB -1.990 17.025 19.000 0.024 0.000 1.027 26 A HN 1.036 nan 8.150 nan 0.000 0.475 27 A N -0.711 122.143 122.820 0.057 0.000 2.076 27 A HA -0.082 4.238 4.320 0.000 0.000 0.220 27 A C 1.403 178.973 177.584 -0.023 0.000 1.160 27 A CA 1.824 53.904 52.037 0.070 0.000 0.653 27 A CB -0.194 18.900 19.000 0.157 0.000 0.801 27 A HN 0.688 nan 8.150 nan 0.000 0.455 28 D N -0.808 119.578 120.400 -0.023 0.000 2.501 28 D HA 0.101 4.741 4.640 0.000 0.000 0.224 28 D C -0.501 175.783 176.300 -0.027 0.000 1.202 28 D CA 0.170 54.146 54.000 -0.039 0.000 0.829 28 D CB 0.405 41.181 40.800 -0.041 0.000 1.023 28 D HN 0.149 nan 8.370 nan 0.000 0.499 29 T N 1.357 115.901 114.554 -0.017 0.000 2.743 29 T HA 0.249 4.599 4.350 0.000 0.000 0.293 29 T C 0.654 175.339 174.700 -0.024 0.000 0.945 29 T CA -0.482 61.603 62.100 -0.025 0.000 1.030 29 T CB 1.311 70.170 68.868 -0.015 0.000 0.912 29 T HN -0.091 nan 8.240 nan 0.000 0.483 30 R N 3.367 123.834 120.500 -0.056 0.000 2.489 30 R HA 0.406 4.746 4.340 0.000 0.000 0.287 30 R C 0.502 176.772 176.300 -0.049 0.000 1.053 30 R CA 0.141 56.203 56.100 -0.063 0.000 1.036 30 R CB 0.529 30.689 30.300 -0.235 0.000 0.966 30 R HN 0.515 nan 8.270 nan 0.000 0.432 31 R N 0.872 121.381 120.500 0.015 0.000 2.781 31 R HA 0.303 4.643 4.340 0.000 0.000 0.269 31 R C -0.794 175.545 176.300 0.065 0.000 1.025 31 R CA -0.948 55.165 56.100 0.022 0.000 0.914 31 R CB 1.898 32.212 30.300 0.023 0.000 1.236 31 R HN 0.486 nan 8.270 nan 0.000 0.465 32 S N 0.573 116.301 115.700 0.048 0.000 2.564 32 S HA 0.041 4.511 4.470 0.000 0.000 0.278 32 S C 1.187 175.811 174.600 0.040 0.000 1.333 32 S CA -0.200 58.032 58.200 0.053 0.000 1.048 32 S CB 1.175 64.391 63.200 0.026 0.000 0.900 32 S HN 0.753 nan 8.310 nan 0.000 0.505 33 T N -0.180 114.399 114.554 0.043 0.000 3.040 33 T HA 0.423 4.773 4.350 0.000 0.000 0.252 33 T C 1.275 175.994 174.700 0.031 0.000 1.064 33 T CA 0.349 62.477 62.100 0.046 0.000 1.110 33 T CB -0.603 68.309 68.868 0.074 0.000 0.921 33 T HN 1.086 nan 8.240 nan 0.000 0.480 34 G N 1.981 110.795 108.800 0.022 0.000 2.566 34 G HA2 -0.341 3.619 3.960 0.000 0.000 0.280 34 G HA3 -0.341 3.619 3.960 0.000 0.000 0.280 34 G C 0.982 175.886 174.900 0.007 0.000 1.225 34 G CA 0.620 45.717 45.100 -0.004 0.000 0.966 34 G HN 0.984 nan 8.290 nan 0.000 0.560 35 S N 0.428 116.081 115.700 -0.078 0.000 2.603 35 S HA 0.049 4.519 4.470 0.000 0.000 0.229 35 S C 2.204 176.660 174.600 -0.240 0.000 0.972 35 S CA 1.979 60.015 58.200 -0.273 0.000 0.935 35 S CB -0.443 62.482 63.200 -0.458 0.000 0.769 35 S HN 1.756 nan 8.310 nan 0.000 0.536 36 T N -1.052 113.475 114.554 -0.045 0.000 3.072 36 T HA -0.054 4.296 4.350 0.000 0.000 0.266 36 T C 1.625 176.396 174.700 0.119 0.000 1.127 36 T CA 1.278 63.393 62.100 0.025 0.000 1.107 36 T CB -0.944 67.955 68.868 0.051 0.000 0.910 36 T HN 0.301 nan 8.240 nan 0.000 0.513 37 T N 1.525 116.186 114.554 0.178 0.000 2.803 37 T HA -0.123 4.228 4.350 0.000 0.000 0.269 37 T C 1.539 176.368 174.700 0.214 0.000 1.052 37 T CA 1.342 63.593 62.100 0.252 0.000 1.136 37 T CB -0.552 68.486 68.868 0.283 0.000 0.864 37 T HN 0.699 nan 8.240 nan 0.000 0.467 38 H N 0.360 119.463 119.070 0.054 0.000 2.431 38 H HA -0.074 4.482 4.556 -0.000 0.000 0.297 38 H C 2.202 177.561 175.328 0.052 0.000 1.115 38 H CA 1.083 57.156 56.048 0.042 0.000 1.277 38 H CB -0.261 29.516 29.762 0.025 0.000 1.372 38 H HN 0.356 nan 8.280 nan 0.000 0.516 39 I N 0.307 121.001 120.570 0.206 0.000 2.163 39 I HA -0.309 3.861 4.170 0.000 0.000 0.243 39 I C 2.672 178.834 176.117 0.074 0.000 1.085 39 I CA 1.144 62.567 61.300 0.205 0.000 1.347 39 I CB -0.133 37.970 38.000 0.171 0.000 1.044 39 I HN 0.241 nan 8.210 nan 0.000 0.408 40 M N 0.547 120.123 119.600 -0.039 0.000 2.159 40 M HA -0.151 4.329 4.480 0.000 0.000 0.263 40 M C 2.226 178.426 176.300 -0.165 0.000 1.063 40 M CA 2.006 57.181 55.300 -0.208 0.000 1.110 40 M CB -0.805 31.454 32.600 -0.568 0.000 1.374 40 M HN 0.084 nan 8.290 nan 0.000 0.411 41 T N 0.677 115.200 114.554 -0.052 0.000 2.684 41 T HA -0.103 4.247 4.350 0.000 0.000 0.267 41 T C 1.821 176.597 174.700 0.127 0.000 1.036 41 T CA 1.793 63.975 62.100 0.137 0.000 1.148 41 T CB -0.745 68.181 68.868 0.097 0.000 0.863 41 T HN 0.558 nan 8.240 nan 0.000 0.436 42 A N 1.561 124.433 122.820 0.086 0.000 1.883 42 A HA -0.151 4.169 4.320 0.000 0.000 0.217 42 A C 2.215 179.834 177.584 0.059 0.000 1.186 42 A CA 2.152 54.253 52.037 0.106 0.000 0.624 42 A CB -0.615 18.535 19.000 0.250 0.000 0.822 42 A HN 0.511 nan 8.150 nan 0.000 0.444 43 K N -0.375 120.013 120.400 -0.019 0.000 2.032 43 K HA -0.131 4.189 4.320 0.000 0.000 0.209 43 K C 1.810 178.326 176.600 -0.140 0.000 1.048 43 K CA 1.831 58.029 56.287 -0.147 0.000 0.927 43 K CB -0.324 32.039 32.500 -0.229 0.000 0.712 43 K HN 0.219 nan 8.250 nan 0.000 0.441 44 V N 0.594 120.421 119.914 -0.145 0.000 2.295 44 V HA -0.228 3.892 4.120 0.000 0.000 0.246 44 V C 2.329 178.336 176.094 -0.146 0.000 1.049 44 V CA 1.575 63.754 62.300 -0.200 0.000 1.024 44 V CB -0.174 31.408 31.823 -0.402 0.000 0.648 44 V HN 0.192 nan 8.190 nan 0.000 0.447 45 V N -0.169 119.715 119.914 -0.051 0.000 2.287 45 V HA -0.268 3.852 4.120 0.000 0.000 0.248 45 V C 2.265 178.179 176.094 -0.299 0.000 1.053 45 V CA 2.082 64.254 62.300 -0.214 0.000 1.027 45 V CB -0.525 31.229 31.823 -0.115 0.000 0.646 45 V HN 0.461 nan 8.190 nan 0.000 0.447 46 L N -0.103 121.025 121.223 -0.158 0.000 2.362 46 L HA -0.066 4.274 4.340 0.000 0.000 0.219 46 L C 2.223 179.015 176.870 -0.131 0.000 1.134 46 L CA 1.101 55.867 54.840 -0.124 0.000 0.807 46 L CB -0.484 41.546 42.059 -0.048 0.000 0.927 46 L HN 0.367 nan 8.230 nan 0.000 0.447 47 A N -1.997 120.733 122.820 -0.150 0.000 2.308 47 A HA 0.091 4.411 4.320 0.000 0.000 0.217 47 A C 0.797 178.301 177.584 -0.133 0.000 1.216 47 A CA -0.202 51.757 52.037 -0.130 0.000 0.864 47 A CB 0.057 18.979 19.000 -0.130 0.000 0.902 47 A HN 0.160 nan 8.150 nan 0.000 0.499 48 Q N 0.738 120.425 119.800 -0.187 0.000 2.330 48 Q HA 0.084 4.424 4.340 0.000 0.000 0.279 48 Q C 1.468 177.415 176.000 -0.089 0.000 1.024 48 Q CA 0.684 56.391 55.803 -0.161 0.000 0.900 48 Q CB 0.985 29.536 28.738 -0.312 0.000 1.221 48 Q HN 0.564 nan 8.270 nan 0.000 0.396 49 S N 1.700 117.378 115.700 -0.038 0.000 2.402 49 S HA -0.140 4.330 4.470 0.000 0.000 0.229 49 S C 0.927 175.534 174.600 0.013 0.000 1.021 49 S CA 1.142 59.334 58.200 -0.013 0.000 0.974 49 S CB -0.036 63.163 63.200 -0.003 0.000 0.800 49 S HN 0.727 nan 8.310 nan 0.000 0.484 50 N N 1.473 120.201 118.700 0.047 0.000 2.346 50 N HA 0.100 4.840 4.740 0.000 0.000 0.225 50 N C -0.015 175.581 175.510 0.144 0.000 1.144 50 N CA -0.355 52.752 53.050 0.095 0.000 0.837 50 N CB -0.401 38.163 38.487 0.129 0.000 1.069 50 N HN 0.434 nan 8.380 nan 0.000 0.487 51 L N 1.433 122.688 121.223 0.054 0.000 2.455 51 L HA 0.256 4.596 4.340 0.000 0.000 0.272 51 L C -0.417 176.503 176.870 0.083 0.000 1.174 51 L CA 0.257 55.117 54.840 0.034 0.000 0.869 51 L CB 0.299 42.299 42.059 -0.099 0.000 1.130 51 L HN 0.151 nan 8.230 nan 0.000 0.474 52 N N 4.431 123.217 118.700 0.143 0.000 2.607 52 N HA 0.149 4.889 4.740 0.000 0.000 0.271 52 N C 0.239 175.818 175.510 0.115 0.000 1.142 52 N CA -0.528 52.586 53.050 0.106 0.000 0.810 52 N CB 0.766 39.311 38.487 0.097 0.000 1.306 52 N HN 0.538 nan 8.380 nan 0.000 0.536 53 L N 1.538 122.812 121.223 0.084 0.000 2.187 53 L HA -0.032 4.308 4.340 0.000 0.000 0.213 53 L C 1.037 177.963 176.870 0.093 0.000 1.100 53 L CA 1.574 56.467 54.840 0.087 0.000 0.765 53 L CB -0.293 41.809 42.059 0.072 0.000 0.904 53 L HN 0.578 nan 8.230 nan 0.000 0.437 54 D N -0.814 119.634 120.400 0.080 0.000 2.339 54 D HA 0.121 4.761 4.640 0.000 0.000 0.217 54 D C 0.966 177.304 176.300 0.062 0.000 1.050 54 D CA 0.317 54.360 54.000 0.072 0.000 0.856 54 D CB 0.240 41.075 40.800 0.059 0.000 0.922 54 D HN 0.219 nan 8.370 nan 0.000 0.518 55 A N 1.124 123.984 122.820 0.067 0.000 2.511 55 A HA 0.099 4.419 4.320 0.000 0.000 0.242 55 A C 0.496 178.101 177.584 0.034 0.000 1.069 55 A CA 0.267 52.331 52.037 0.045 0.000 0.763 55 A CB 0.376 19.404 19.000 0.046 0.000 1.001 55 A HN -0.071 nan 8.150 nan 0.000 0.498 56 K N 1.162 121.573 120.400 0.017 0.000 2.110 56 K HA 0.598 4.918 4.320 0.000 0.000 0.263 56 K C -1.081 175.514 176.600 -0.007 0.000 0.975 56 K CA -0.362 55.934 56.287 0.016 0.000 0.895 56 K CB 1.681 34.192 32.500 0.017 0.000 1.060 56 K HN 0.438 nan 8.250 nan 0.000 0.448 57 V N 2.007 121.921 119.914 0.001 0.000 2.656 57 V HA 0.256 4.376 4.120 0.000 0.000 0.307 57 V C -0.530 175.574 176.094 0.017 0.000 1.051 57 V CA -0.789 61.505 62.300 -0.010 0.000 0.893 57 V CB 2.289 34.098 31.823 -0.023 0.000 0.999 57 V HN 0.793 nan 8.190 nan 0.000 0.426 58 T N 5.942 120.497 114.554 0.001 0.000 2.771 58 T HA 0.415 4.765 4.350 0.000 0.000 0.291 58 T C 0.107 174.803 174.700 -0.007 0.000 0.954 58 T CA -0.261 61.833 62.100 -0.011 0.000 1.045 58 T CB 0.353 69.192 68.868 -0.047 0.000 0.917 58 T HN 0.293 nan 8.240 nan 0.000 0.484 59 I N 4.738 125.317 120.570 0.014 0.000 2.578 59 I HA 0.055 4.225 4.170 0.000 0.000 0.286 59 I C 0.869 176.835 176.117 -0.251 0.000 1.126 59 I CA -0.094 61.216 61.300 0.018 0.000 1.380 59 I CB -0.250 37.802 38.000 0.087 0.000 1.408 59 I HN 0.498 nan 8.210 nan 0.000 0.532 60 Q N 5.011 124.343 119.800 -0.781 0.000 2.306 60 Q HA 0.075 4.415 4.340 0.000 0.000 0.241 60 Q C 1.087 176.734 176.000 -0.588 0.000 0.948 60 Q CA -0.467 54.848 55.803 -0.814 0.000 0.886 60 Q CB 1.175 29.191 28.738 -1.204 0.000 1.227 60 Q HN 0.317 nan 8.270 nan 0.000 0.457 61 K N 2.087 122.289 120.400 -0.330 0.000 2.152 61 K HA -0.147 4.173 4.320 0.000 0.000 0.206 61 K C 1.599 178.112 176.600 -0.144 0.000 1.048 61 K CA 1.786 57.971 56.287 -0.171 0.000 0.933 61 K CB -0.473 31.963 32.500 -0.107 0.000 0.721 61 K HN 0.637 nan 8.250 nan 0.000 0.447 62 A N -0.252 122.420 122.820 -0.248 0.000 1.933 62 A HA -0.146 4.174 4.320 0.000 0.000 0.218 62 A C 1.813 179.421 177.584 0.039 0.000 1.175 62 A CA 1.491 53.463 52.037 -0.108 0.000 0.628 62 A CB -0.843 18.046 19.000 -0.185 0.000 0.814 62 A HN 0.397 nan 8.150 nan 0.000 0.444 63 Y N -0.110 120.058 120.300 -0.220 0.000 2.242 63 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 63 Y C 3.066 179.043 175.900 0.128 0.000 1.137 63 Y CA 0.523 58.549 58.100 -0.123 0.000 1.181 63 Y CB -1.293 37.039 38.460 -0.212 0.000 0.989 63 Y HN 0.366 nan 8.280 nan 0.000 0.527 64 S N -0.241 115.581 115.700 0.204 0.000 2.357 64 S HA -0.143 4.327 4.470 0.000 0.000 0.221 64 S C 1.720 176.423 174.600 0.171 0.000 1.031 64 S CA 1.338 59.638 58.200 0.165 0.000 0.982 64 S CB -0.302 62.954 63.200 0.092 0.000 0.853 64 S HN 0.358 nan 8.310 nan 0.000 0.458 65 D N -0.149 120.346 120.400 0.159 0.000 2.144 65 D HA -0.093 4.547 4.640 0.000 0.000 0.199 65 D C 1.537 177.957 176.300 0.200 0.000 0.984 65 D CA 1.039 55.127 54.000 0.147 0.000 0.834 65 D CB -0.448 40.425 40.800 0.123 0.000 0.955 65 D HN 0.617 nan 8.370 nan 0.000 0.465 66 Y N 1.681 122.097 120.300 0.192 0.000 2.114 66 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 66 Y C 2.307 178.300 175.900 0.155 0.000 1.143 66 Y CA 2.060 60.297 58.100 0.229 0.000 1.135 66 Y CB -0.333 38.397 38.460 0.450 0.000 0.980 66 Y HN -0.064 nan 8.280 nan 0.000 0.499 67 V N -2.271 117.771 119.914 0.214 0.000 2.332 67 V HA -0.245 3.875 4.120 0.000 0.000 0.248 67 V C 2.041 178.116 176.094 -0.031 0.000 1.055 67 V CA 1.903 64.235 62.300 0.054 0.000 1.038 67 V CB -1.631 30.266 31.823 0.123 0.000 0.651 67 V HN 0.305 nan 8.190 nan 0.000 0.450 68 V N 1.237 121.161 119.914 0.018 0.000 2.307 68 V HA -0.137 3.983 4.120 0.000 0.000 0.245 68 V C 3.126 179.201 176.094 -0.031 0.000 1.045 68 V CA 2.226 64.530 62.300 0.006 0.000 1.024 68 V CB -1.376 30.468 31.823 0.035 0.000 0.651 68 V HN 0.662 nan 8.190 nan 0.000 0.449 69 A N -0.140 122.654 122.820 -0.044 0.000 2.070 69 A HA -0.158 4.162 4.320 0.000 0.000 0.220 69 A C 1.843 179.351 177.584 -0.127 0.000 1.159 69 A CA 1.699 53.698 52.037 -0.064 0.000 0.656 69 A CB -0.413 18.566 19.000 -0.035 0.000 0.800 69 A HN 0.632 nan 8.150 nan 0.000 0.453 70 N N -0.765 117.801 118.700 -0.222 0.000 2.187 70 N HA 0.032 4.772 4.740 0.000 0.000 0.212 70 N C -0.568 174.850 175.510 -0.154 0.000 1.152 70 N CA 0.088 52.990 53.050 -0.245 0.000 0.872 70 N CB 0.060 38.260 38.487 -0.478 0.000 1.025 70 N HN 0.516 nan 8.380 nan 0.000 0.514 71 N N 0.731 119.369 118.700 -0.102 0.000 2.714 71 N HA -0.200 4.540 4.740 0.000 0.000 0.252 71 N C -0.507 174.972 175.510 -0.051 0.000 1.014 71 N CA 0.356 53.374 53.050 -0.053 0.000 0.735 71 N CB -0.512 37.953 38.487 -0.037 0.000 0.924 71 N HN 0.323 nan 8.380 nan 0.000 0.540 72 A N -0.210 122.571 122.820 -0.065 0.000 2.293 72 A HA 0.638 4.958 4.320 0.000 0.000 0.302 72 A C 0.630 178.220 177.584 0.010 0.000 1.119 72 A CA -0.348 51.676 52.037 -0.023 0.000 0.823 72 A CB 0.854 19.845 19.000 -0.015 0.000 1.097 72 A HN 0.229 nan 8.150 nan 0.000 0.491 73 S N 0.377 116.096 115.700 0.031 0.000 2.568 73 S HA 0.391 4.861 4.470 0.000 0.000 0.282 73 S C 0.137 174.739 174.600 0.002 0.000 1.338 73 S CA 0.114 58.325 58.200 0.017 0.000 1.045 73 S CB 0.231 63.448 63.200 0.028 0.000 0.873 73 S HN 0.731 nan 8.310 nan 0.000 0.516 74 Q N 0.155 119.900 119.800 -0.091 0.000 2.511 74 Q HA 0.782 5.122 4.340 0.000 0.000 0.289 74 Q C -0.614 175.233 176.000 -0.255 0.000 1.021 74 Q CA -1.116 54.587 55.803 -0.166 0.000 0.785 74 Q CB 1.551 30.155 28.738 -0.224 0.000 1.472 74 Q HN 0.474 nan 8.270 nan 0.000 0.411 75 A N 0.158 122.861 122.820 -0.194 0.000 2.348 75 A HA 0.171 4.491 4.320 0.000 0.000 0.224 75 A C -0.008 177.783 177.584 0.345 0.000 1.227 75 A CA 0.028 51.986 52.037 -0.131 0.000 0.885 75 A CB -0.533 18.203 19.000 -0.441 0.000 0.933 75 A HN 0.807 nan 8.150 nan 0.000 0.506 76 H N -1.048 118.148 119.070 0.210 0.000 2.791 76 H HA -0.137 4.419 4.556 0.000 0.000 0.302 76 H C -0.409 175.057 175.328 0.231 0.000 1.198 76 H CA 0.745 56.924 56.048 0.219 0.000 1.145 76 H CB -2.122 27.781 29.762 0.234 0.000 1.385 76 H HN 0.452 nan 8.280 nan 0.000 0.409 77 L N 1.180 122.566 121.223 0.273 0.000 2.453 77 L HA 0.115 4.455 4.340 0.000 0.000 0.272 77 L C 1.292 178.272 176.870 0.185 0.000 1.182 77 L CA 0.361 55.349 54.840 0.246 0.000 0.858 77 L CB 0.380 42.563 42.059 0.206 0.000 1.120 77 L HN 0.113 nan 8.230 nan 0.000 0.474 78 I N 3.099 123.760 120.570 0.152 0.000 2.342 78 I HA 0.124 4.294 4.170 0.000 0.000 0.291 78 I C 0.074 176.231 176.117 0.066 0.000 1.010 78 I CA -0.596 60.765 61.300 0.102 0.000 1.308 78 I CB 1.462 39.511 38.000 0.081 0.000 1.400 78 I HN 0.217 nan 8.210 nan 0.000 0.488 79 V N 6.795 126.733 119.914 0.040 0.000 2.557 79 V HA 0.165 4.285 4.120 0.000 0.000 0.301 79 V C 1.281 177.368 176.094 -0.012 0.000 1.026 79 V CA 1.468 63.764 62.300 -0.007 0.000 1.137 79 V CB 0.016 31.824 31.823 -0.025 0.000 0.917 79 V HN 1.186 nan 8.190 nan 0.000 0.484 80 G N 3.908 112.690 108.800 -0.031 0.000 2.279 80 G HA2 -0.192 3.768 3.960 0.000 0.000 0.223 80 G HA3 -0.192 3.768 3.960 0.000 0.000 0.223 80 G C 0.000 174.896 174.900 -0.008 0.000 1.015 80 G CA 0.038 45.122 45.100 -0.025 0.000 0.621 80 G HN 0.671 nan 8.290 nan 0.000 0.506 81 D N 1.142 121.550 120.400 0.013 0.000 2.368 81 D HA 0.536 5.176 4.640 0.000 0.000 0.240 81 D C 0.551 176.869 176.300 0.029 0.000 1.169 81 D CA 0.441 54.457 54.000 0.027 0.000 0.906 81 D CB 0.598 41.429 40.800 0.050 0.000 1.187 81 D HN 0.292 nan 8.370 nan 0.000 0.435 82 K N 0.507 120.925 120.400 0.030 0.000 2.293 82 K HA 0.516 4.837 4.320 0.000 0.000 0.267 82 K C -1.178 175.453 176.600 0.052 0.000 1.010 82 K CA -0.620 55.685 56.287 0.031 0.000 0.875 82 K CB 1.569 34.080 32.500 0.018 0.000 1.106 82 K HN 0.066 nan 8.250 nan 0.000 0.450 83 V N 2.384 122.338 119.914 0.067 0.000 2.604 83 V HA 0.354 4.474 4.120 0.000 0.000 0.305 83 V C 0.255 176.401 176.094 0.086 0.000 1.043 83 V CA -1.041 61.317 62.300 0.097 0.000 0.888 83 V CB 1.766 33.670 31.823 0.135 0.000 0.995 83 V HN 0.927 nan 8.190 nan 0.000 0.429 84 T N 1.084 115.701 114.554 0.105 0.000 2.828 84 T HA 0.320 4.670 4.350 0.000 0.000 0.290 84 T C 1.217 175.980 174.700 0.104 0.000 1.019 84 T CA -0.354 61.804 62.100 0.097 0.000 1.031 84 T CB 1.384 70.318 68.868 0.110 0.000 1.001 84 T HN 0.227 nan 8.240 nan 0.000 0.531 85 V N 1.326 121.298 119.914 0.097 0.000 2.407 85 V HA -0.134 3.986 4.120 0.000 0.000 0.248 85 V C 2.992 179.142 176.094 0.094 0.000 1.055 85 V CA 2.177 64.540 62.300 0.106 0.000 1.049 85 V CB -1.041 30.883 31.823 0.168 0.000 0.662 85 V HN 0.944 nan 8.190 nan 0.000 0.455 86 R N -0.124 120.446 120.500 0.118 0.000 2.083 86 R HA -0.231 4.109 4.340 0.000 0.000 0.237 86 R C 2.388 178.822 176.300 0.223 0.000 1.137 86 R CA 2.074 58.259 56.100 0.141 0.000 0.951 86 R CB -0.254 30.162 30.300 0.192 0.000 0.851 86 R HN 0.568 nan 8.270 nan 0.000 0.434 87 Q N 0.182 120.139 119.800 0.261 0.000 2.124 87 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 87 Q C 2.239 178.428 176.000 0.314 0.000 0.977 87 Q CA 1.574 57.595 55.803 0.364 0.000 0.850 87 Q CB -0.040 28.914 28.738 0.359 0.000 0.901 87 Q HN 0.410 nan 8.270 nan 0.000 0.429 88 L N 0.048 121.365 121.223 0.156 0.000 2.093 88 L HA -0.188 4.152 4.340 0.000 0.000 0.208 88 L C 2.166 178.993 176.870 -0.073 0.000 1.085 88 L CA 0.776 55.630 54.840 0.025 0.000 0.755 88 L CB -0.294 41.751 42.059 -0.024 0.000 0.904 88 L HN 0.277 nan 8.230 nan 0.000 0.435 89 L N -1.793 119.388 121.223 -0.070 0.000 2.093 89 L HA -0.231 4.109 4.340 0.000 0.000 0.208 89 L C 2.443 179.142 176.870 -0.285 0.000 1.085 89 L CA 1.354 56.082 54.840 -0.187 0.000 0.755 89 L CB -0.476 41.448 42.059 -0.225 0.000 0.904 89 L HN 0.173 nan 8.230 nan 0.000 0.435 90 Y N -0.319 119.847 120.300 -0.223 0.000 2.263 90 Y HA -0.117 4.433 4.550 0.000 0.000 0.292 90 Y C 2.559 178.234 175.900 -0.374 0.000 1.130 90 Y CA 1.237 59.171 58.100 -0.278 0.000 1.179 90 Y CB -0.655 37.498 38.460 -0.512 0.000 0.998 90 Y HN 0.119 nan 8.280 nan 0.000 0.532 91 G N -0.359 108.162 108.800 -0.465 0.000 2.422 91 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 91 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 91 G C 1.586 176.151 174.900 -0.559 0.000 1.140 91 G CA 0.965 45.393 45.100 -1.119 0.000 0.775 91 G HN 0.352 nan 8.290 nan 0.000 0.545 92 L N -0.065 120.970 121.223 -0.314 0.000 2.044 92 L HA 0.153 4.493 4.340 0.000 0.000 0.205 92 L C 2.528 179.372 176.870 -0.043 0.000 1.075 92 L CA 1.509 56.251 54.840 -0.165 0.000 0.747 92 L CB -0.181 41.778 42.059 -0.166 0.000 0.903 92 L HN 0.056 nan 8.230 nan 0.000 0.435 93 M N -1.413 118.114 119.600 -0.122 0.000 2.388 93 M HA 0.023 4.503 4.480 0.000 0.000 0.265 93 M C 1.990 178.241 176.300 -0.081 0.000 1.088 93 M CA 1.042 56.279 55.300 -0.105 0.000 1.134 93 M CB -0.833 31.632 32.600 -0.226 0.000 1.384 93 M HN 0.246 nan 8.290 nan 0.000 0.447 94 L N 0.674 121.849 121.223 -0.080 0.000 2.115 94 L HA 0.051 4.391 4.340 0.000 0.000 0.200 94 L C -0.738 176.122 176.870 -0.016 0.000 1.094 94 L CA 1.771 56.612 54.840 0.003 0.000 0.769 94 L CB -1.832 40.309 42.059 0.137 0.000 0.931 94 L HN 0.086 nan 8.230 nan 0.000 0.455 95 P HA 0.046 nan 4.420 nan 0.000 0.257 95 P C 0.136 177.396 177.300 -0.066 0.000 1.325 95 P CA 0.371 63.432 63.100 -0.065 0.000 0.850 95 P CB 0.511 32.133 31.700 -0.130 0.000 1.324 96 S N -0.715 114.950 115.700 -0.058 0.000 3.682 96 S HA -0.124 4.346 4.470 0.000 0.000 0.354 96 S C 0.776 175.456 174.600 0.133 0.000 1.034 96 S CA 0.247 58.453 58.200 0.010 0.000 1.084 96 S CB -2.086 61.065 63.200 -0.082 0.000 0.903 96 S HN 0.573 nan 8.310 nan 0.000 0.470 97 G N 0.690 109.489 108.800 -0.002 0.000 2.367 97 G HA2 0.280 4.241 3.960 0.000 0.000 0.282 97 G HA3 0.280 4.241 3.960 0.000 0.000 0.282 97 G C 1.147 176.047 174.900 0.001 0.000 1.140 97 G CA 0.071 45.138 45.100 -0.055 0.000 1.088 97 G HN 0.694 nan 8.290 nan 0.000 0.431 98 C N 1.937 121.304 119.300 0.111 0.000 2.468 98 C HA -0.007 4.453 4.460 0.000 0.000 0.277 98 C C 2.373 177.447 174.990 0.140 0.000 1.400 98 C CA 0.623 59.741 59.018 0.166 0.000 1.770 98 C CB -0.332 27.620 27.740 0.353 0.000 1.905 98 C HN 0.853 nan 8.230 nan 0.000 0.519 99 D N 1.993 122.447 120.400 0.090 0.000 2.149 99 D HA -0.048 4.592 4.640 0.000 0.000 0.201 99 D C 2.049 178.221 176.300 -0.213 0.000 0.972 99 D CA 1.506 55.533 54.000 0.044 0.000 0.835 99 D CB -0.697 40.166 40.800 0.104 0.000 0.966 99 D HN 0.409 nan 8.370 nan 0.000 0.476 100 A N 1.227 123.925 122.820 -0.205 0.000 1.930 100 A HA 0.151 4.471 4.320 0.000 0.000 0.217 100 A C 2.437 179.779 177.584 -0.403 0.000 1.175 100 A CA 2.184 54.053 52.037 -0.280 0.000 0.627 100 A CB -0.899 17.952 19.000 -0.250 0.000 0.815 100 A HN 0.334 nan 8.150 nan 0.000 0.443 101 A N -1.314 121.263 122.820 -0.406 0.000 1.877 101 A HA -0.142 4.178 4.320 0.000 0.000 0.216 101 A C 2.173 179.175 177.584 -0.970 0.000 1.186 101 A CA 1.741 53.455 52.037 -0.539 0.000 0.620 101 A CB -0.848 17.929 19.000 -0.372 0.000 0.822 101 A HN 0.612 nan 8.150 nan 0.000 0.443 102 Y N 0.658 120.220 120.300 -1.230 0.000 2.128 102 Y HA -0.143 4.407 4.550 0.000 0.000 0.284 102 Y C 2.805 177.889 175.900 -1.359 0.000 1.154 102 Y CA 0.822 57.932 58.100 -1.649 0.000 1.149 102 Y CB -1.060 36.788 38.460 -1.020 0.000 0.976 102 Y HN 0.331 nan 8.280 nan 0.000 0.505 103 A N 0.029 122.122 122.820 -1.213 0.000 1.908 103 A HA -0.181 4.139 4.320 0.000 0.000 0.218 103 A C 2.468 179.673 177.584 -0.632 0.000 1.181 103 A CA 1.858 53.212 52.037 -1.139 0.000 0.627 103 A CB -1.162 17.365 19.000 -0.787 0.000 0.818 103 A HN 0.503 nan 8.150 nan 0.000 0.445 104 L N -0.966 119.906 121.223 -0.586 0.000 2.093 104 L HA -0.164 4.176 4.340 0.000 0.000 0.208 104 L C 3.082 179.545 176.870 -0.679 0.000 1.085 104 L CA 0.964 55.532 54.840 -0.452 0.000 0.755 104 L CB -0.496 41.338 42.059 -0.374 0.000 0.904 104 L HN 0.443 nan 8.230 nan 0.000 0.435 105 A N -0.335 121.856 122.820 -1.048 0.000 1.898 105 A HA -0.260 4.060 4.320 0.000 0.000 0.216 105 A C 2.021 179.312 177.584 -0.488 0.000 1.181 105 A CA 1.958 53.262 52.037 -1.223 0.000 0.620 105 A CB -0.536 17.822 19.000 -1.070 0.000 0.819 105 A HN 0.383 nan 8.150 nan 0.000 0.442 106 D N -0.315 119.855 120.400 -0.383 0.000 2.117 106 D HA -0.168 4.472 4.640 0.000 0.000 0.197 106 D C 1.940 178.131 176.300 -0.182 0.000 0.987 106 D CA 1.632 55.530 54.000 -0.170 0.000 0.829 106 D CB -0.072 40.661 40.800 -0.112 0.000 0.961 106 D HN 0.376 nan 8.370 nan 0.000 0.460 107 K N -0.815 119.408 120.400 -0.294 0.000 2.057 107 K HA -0.105 4.215 4.320 0.000 0.000 0.206 107 K C 1.660 177.961 176.600 -0.498 0.000 1.050 107 K CA 1.319 57.354 56.287 -0.420 0.000 0.935 107 K CB -0.527 31.629 32.500 -0.573 0.000 0.715 107 K HN 0.266 nan 8.250 nan 0.000 0.439 108 Y N -0.181 120.089 120.300 -0.050 0.000 2.458 108 Y HA 0.342 4.892 4.550 -0.000 0.000 0.256 108 Y C 1.102 177.116 175.900 0.189 0.000 1.159 108 Y CA -0.352 57.800 58.100 0.088 0.000 1.261 108 Y CB 0.581 39.141 38.460 0.166 0.000 1.119 108 Y HN 0.088 nan 8.280 nan 0.000 0.524 109 G N -0.022 108.936 108.800 0.263 0.000 2.539 109 G HA2 0.259 4.219 3.960 0.000 0.000 0.258 109 G HA3 0.259 4.219 3.960 0.000 0.000 0.258 109 G C -0.542 174.434 174.900 0.127 0.000 1.202 109 G CA -0.390 44.860 45.100 0.250 0.000 0.851 109 G HN 0.092 nan 8.290 nan 0.000 0.556 110 S N -0.407 115.354 115.700 0.102 0.000 2.457 110 S HA 0.777 5.247 4.470 0.000 0.000 0.289 110 S C 0.285 174.916 174.600 0.051 0.000 1.163 110 S CA 0.364 58.602 58.200 0.063 0.000 1.078 110 S CB 0.544 63.775 63.200 0.051 0.000 0.987 110 S HN 1.779 nan 8.310 nan 0.000 0.482 111 G N 2.307 111.129 108.800 0.036 0.000 2.347 111 G HA2 0.214 4.174 3.960 0.000 0.000 0.303 111 G HA3 0.214 4.174 3.960 0.000 0.000 0.303 111 G C -0.009 174.904 174.900 0.022 0.000 1.481 111 G CA -0.396 44.724 45.100 0.032 0.000 0.914 111 G HN 0.501 nan 8.290 nan 0.000 0.638 112 S N -0.773 114.939 115.700 0.020 0.000 2.524 112 S HA 0.278 4.748 4.470 0.000 0.000 0.216 112 S C 1.232 175.840 174.600 0.013 0.000 0.987 112 S CA 1.212 59.420 58.200 0.013 0.000 0.909 112 S CB 0.040 63.247 63.200 0.011 0.000 0.781 112 S HN 1.342 nan 8.310 nan 0.000 0.521 113 T N -1.438 113.130 114.554 0.023 0.000 2.916 113 T HA 0.510 4.860 4.350 0.000 0.000 0.292 113 T C 0.513 175.238 174.700 0.043 0.000 1.064 113 T CA -0.929 61.187 62.100 0.028 0.000 1.011 113 T CB 2.074 70.963 68.868 0.035 0.000 1.152 113 T HN -0.029 nan 8.240 nan 0.000 0.510 114 R N 0.357 120.888 120.500 0.051 0.000 2.081 114 R HA -0.014 4.326 4.340 0.000 0.000 0.235 114 R C 2.413 178.790 176.300 0.129 0.000 1.131 114 R CA 1.669 57.823 56.100 0.089 0.000 0.960 114 R CB -0.968 29.391 30.300 0.098 0.000 0.856 114 R HN 0.798 nan 8.270 nan 0.000 0.436 115 A N 0.747 123.635 122.820 0.114 0.000 1.877 115 A HA -0.119 4.201 4.320 0.000 0.000 0.216 115 A C 2.373 180.012 177.584 0.091 0.000 1.186 115 A CA 1.749 53.851 52.037 0.109 0.000 0.620 115 A CB -0.859 18.192 19.000 0.086 0.000 0.822 115 A HN 0.549 nan 8.150 nan 0.000 0.443 116 A N -0.300 122.564 122.820 0.073 0.000 1.898 116 A HA -0.145 4.175 4.320 0.000 0.000 0.216 116 A C 2.248 179.878 177.584 0.078 0.000 1.181 116 A CA 1.443 53.519 52.037 0.065 0.000 0.620 116 A CB -0.447 18.582 19.000 0.049 0.000 0.819 116 A HN 0.549 nan 8.150 nan 0.000 0.442 117 R N -0.718 119.830 120.500 0.080 0.000 2.115 117 R HA -0.042 4.298 4.340 0.000 0.000 0.230 117 R C 1.987 178.368 176.300 0.136 0.000 1.111 117 R CA 1.268 57.423 56.100 0.092 0.000 0.976 117 R CB -0.508 29.827 30.300 0.058 0.000 0.870 117 R HN 0.395 nan 8.270 nan 0.000 0.445 118 V N 1.566 121.563 119.914 0.138 0.000 2.358 118 V HA -0.231 3.889 4.120 0.000 0.000 0.246 118 V C 2.348 178.560 176.094 0.197 0.000 1.047 118 V CA 1.599 64.009 62.300 0.182 0.000 1.035 118 V CB -0.338 31.596 31.823 0.186 0.000 0.658 118 V HN 0.216 nan 8.190 nan 0.000 0.452 119 K N 0.044 120.524 120.400 0.133 0.000 2.026 119 K HA -0.159 4.161 4.320 0.000 0.000 0.208 119 K C 2.549 179.207 176.600 0.097 0.000 1.048 119 K CA 1.784 58.131 56.287 0.101 0.000 0.929 119 K CB -0.693 31.851 32.500 0.073 0.000 0.713 119 K HN 0.494 nan 8.250 nan 0.000 0.439 120 S N 0.596 116.357 115.700 0.102 0.000 2.359 120 S HA -0.175 4.296 4.470 0.000 0.000 0.224 120 S C 1.963 176.612 174.600 0.081 0.000 1.035 120 S CA 1.076 59.323 58.200 0.079 0.000 1.018 120 S CB -0.393 62.857 63.200 0.083 0.000 0.876 120 S HN 0.307 nan 8.310 nan 0.000 0.448 121 F N 1.801 121.761 119.950 0.017 0.000 2.126 121 F HA 0.024 4.551 4.527 -0.000 0.000 0.299 121 F C 1.923 177.711 175.800 -0.020 0.000 1.096 121 F CA 1.636 59.637 58.000 0.002 0.000 1.255 121 F CB -0.314 38.689 39.000 0.005 0.000 0.997 121 F HN 0.236 nan 8.300 nan 0.000 0.479 122 I N -0.211 120.435 120.570 0.128 0.000 2.361 122 I HA -0.228 3.942 4.170 0.000 0.000 0.251 122 I C 2.674 178.738 176.117 -0.089 0.000 1.133 122 I CA 1.226 62.536 61.300 0.016 0.000 1.413 122 I CB -1.203 36.838 38.000 0.068 0.000 1.073 122 I HN 0.287 nan 8.210 nan 0.000 0.424 123 G N 0.976 109.740 108.800 -0.060 0.000 2.418 123 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 123 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 123 G C 1.722 176.545 174.900 -0.128 0.000 1.158 123 G CA 0.468 45.531 45.100 -0.062 0.000 0.771 123 G HN 0.323 nan 8.290 nan 0.000 0.545 124 K N -0.290 119.977 120.400 -0.222 0.000 2.097 124 K HA 0.036 4.356 4.320 0.000 0.000 0.206 124 K C 2.616 179.013 176.600 -0.339 0.000 1.049 124 K CA 1.120 57.229 56.287 -0.296 0.000 0.933 124 K CB -0.223 32.017 32.500 -0.433 0.000 0.717 124 K HN 0.312 nan 8.250 nan 0.000 0.442 125 M N 0.801 120.146 119.600 -0.426 0.000 2.117 125 M HA -0.159 4.321 4.480 0.000 0.000 0.262 125 M C 1.717 177.930 176.300 -0.146 0.000 1.065 125 M CA 1.323 56.365 55.300 -0.429 0.000 1.114 125 M CB -0.279 31.955 32.600 -0.610 0.000 1.361 125 M HN 0.118 nan 8.290 nan 0.000 0.408 126 N N -0.270 118.400 118.700 -0.051 0.000 2.188 126 N HA -0.083 4.657 4.740 0.000 0.000 0.184 126 N C 1.676 177.176 175.510 -0.016 0.000 1.018 126 N CA 1.577 54.642 53.050 0.025 0.000 0.858 126 N CB -0.438 38.032 38.487 -0.027 0.000 0.989 126 N HN 0.318 nan 8.380 nan 0.000 0.426 127 T N 1.203 115.720 114.554 -0.061 0.000 2.746 127 T HA -0.048 4.302 4.350 0.000 0.000 0.267 127 T C 1.984 176.639 174.700 -0.074 0.000 1.039 127 T CA 1.243 63.305 62.100 -0.063 0.000 1.142 127 T CB -0.238 68.583 68.868 -0.078 0.000 0.866 127 T HN 0.314 nan 8.240 nan 0.000 0.444 128 A N 1.447 124.206 122.820 -0.103 0.000 1.908 128 A HA 0.093 4.413 4.320 0.000 0.000 0.218 128 A C 2.630 180.174 177.584 -0.067 0.000 1.181 128 A CA 1.917 53.889 52.037 -0.107 0.000 0.627 128 A CB -1.084 17.820 19.000 -0.161 0.000 0.818 128 A HN 0.513 nan 8.150 nan 0.000 0.445 129 A N -1.285 121.526 122.820 -0.015 0.000 1.898 129 A HA -0.066 4.254 4.320 0.000 0.000 0.216 129 A C 2.309 179.849 177.584 -0.073 0.000 1.181 129 A CA 2.246 54.280 52.037 -0.005 0.000 0.620 129 A CB -1.253 17.781 19.000 0.057 0.000 0.819 129 A HN 0.418 nan 8.150 nan 0.000 0.442 130 T N 0.954 115.468 114.554 -0.067 0.000 2.684 130 T HA -0.136 4.214 4.350 0.000 0.000 0.267 130 T C 1.733 176.378 174.700 -0.093 0.000 1.036 130 T CA 1.611 63.658 62.100 -0.087 0.000 1.148 130 T CB -0.429 68.410 68.868 -0.049 0.000 0.863 130 T HN 0.508 nan 8.240 nan 0.000 0.436 131 N N 1.126 119.781 118.700 -0.075 0.000 2.443 131 N HA 0.046 4.786 4.740 0.000 0.000 0.184 131 N C 1.427 176.891 175.510 -0.077 0.000 1.037 131 N CA 0.512 53.520 53.050 -0.070 0.000 0.896 131 N CB -0.309 38.138 38.487 -0.067 0.000 0.959 131 N HN 0.371 nan 8.380 nan 0.000 0.442 132 L N -0.543 120.627 121.223 -0.090 0.000 2.591 132 L HA 0.156 4.496 4.340 0.000 0.000 0.228 132 L C 0.973 177.778 176.870 -0.110 0.000 1.133 132 L CA 0.061 54.847 54.840 -0.090 0.000 0.880 132 L CB -0.173 41.834 42.059 -0.087 0.000 1.033 132 L HN 0.187 nan 8.230 nan 0.000 0.450 133 G N 0.540 109.253 108.800 -0.146 0.000 2.147 133 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 133 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 133 G C 0.194 174.864 174.900 -0.384 0.000 1.005 133 G CA -0.108 44.867 45.100 -0.208 0.000 0.713 133 G HN 0.236 nan 8.290 nan 0.000 0.515 134 L N -0.537 120.476 121.223 -0.349 0.000 2.418 134 L HA 0.530 4.870 4.340 0.000 0.000 0.265 134 L C 1.325 177.882 176.870 -0.522 0.000 1.143 134 L CA -0.827 53.818 54.840 -0.326 0.000 0.809 134 L CB 0.737 42.697 42.059 -0.165 0.000 1.124 134 L HN 0.141 nan 8.230 nan 0.000 0.456 135 H N 0.242 119.301 119.070 -0.019 0.000 3.440 135 H HA 0.173 4.729 4.556 0.000 0.000 0.259 135 H C 0.091 175.434 175.328 0.026 0.000 1.120 135 H CA 0.014 56.061 56.048 -0.002 0.000 1.191 135 H CB 0.882 30.638 29.762 -0.010 0.000 1.537 135 H HN 0.556 nan 8.280 nan 0.000 0.547 136 N N 1.217 119.981 118.700 0.107 0.000 2.338 136 N HA 0.102 4.842 4.740 0.000 0.000 0.251 136 N C -0.392 175.221 175.510 0.173 0.000 1.199 136 N CA 0.190 53.326 53.050 0.144 0.000 0.879 136 N CB 1.492 40.023 38.487 0.074 0.000 1.159 136 N HN 0.016 nan 8.380 nan 0.000 0.514 137 T N -0.126 114.432 114.554 0.006 0.000 2.848 137 T HA 0.307 4.657 4.350 0.000 0.000 0.285 137 T C -1.319 173.066 174.700 -0.525 0.000 0.995 137 T CA -0.336 61.587 62.100 -0.295 0.000 0.970 137 T CB 2.087 70.765 68.868 -0.317 0.000 0.976 137 T HN 0.203 nan 8.240 nan 0.000 0.441 138 H N 1.468 119.832 119.070 -1.177 0.000 2.954 138 H HA 0.601 5.157 4.556 0.000 0.000 0.361 138 H C -1.865 172.867 175.328 -0.993 0.000 1.122 138 H CA -0.771 54.691 56.048 -0.977 0.000 1.217 138 H CB 0.736 29.954 29.762 -0.906 0.000 1.776 138 H HN 0.456 nan 8.280 nan 0.000 0.533 139 F N 2.516 121.930 119.950 -0.893 0.000 2.480 139 F HA 0.264 4.791 4.527 0.000 0.000 0.329 139 F C 0.540 176.029 175.800 -0.519 0.000 1.091 139 F CA -0.667 57.017 58.000 -0.527 0.000 0.972 139 F CB 1.776 40.575 39.000 -0.334 0.000 1.150 139 F HN 0.603 nan 8.300 nan 0.000 0.467 140 D N 0.212 120.580 120.400 -0.054 0.000 2.556 140 D HA 0.158 4.799 4.640 0.000 0.000 0.237 140 D C -0.581 175.694 176.300 -0.040 0.000 1.296 140 D CA 0.339 54.329 54.000 -0.017 0.000 0.807 140 D CB 0.566 41.392 40.800 0.043 0.000 1.084 140 D HN 0.456 nan 8.370 nan 0.000 0.510 141 S N -1.284 114.392 115.700 -0.040 0.000 2.643 141 S HA 0.363 4.833 4.470 0.000 0.000 0.270 141 S C 0.029 174.559 174.600 -0.117 0.000 1.166 141 S CA -0.894 57.186 58.200 -0.200 0.000 0.815 141 S CB 0.105 63.160 63.200 -0.242 0.000 1.139 141 S HN 0.011 nan 8.310 nan 0.000 0.472 142 F N -0.123 119.807 119.950 -0.032 0.000 2.695 142 F HA 0.488 5.015 4.527 0.000 0.000 0.303 142 F C 0.765 176.503 175.800 -0.103 0.000 1.091 142 F CA -0.049 57.916 58.000 -0.058 0.000 1.300 142 F CB 0.109 39.022 39.000 -0.145 0.000 1.071 142 F HN 0.563 nan 8.300 nan 0.000 0.578 143 D N -0.920 119.475 120.400 -0.008 0.000 2.538 143 D HA 0.348 4.988 4.640 0.000 0.000 0.241 143 D C 0.928 177.364 176.300 0.227 0.000 1.297 143 D CA 0.264 54.366 54.000 0.169 0.000 0.804 143 D CB 0.200 41.122 40.800 0.204 0.000 1.122 143 D HN 0.396 nan 8.370 nan 0.000 0.519 149 A N 0.112 123.043 122.820 0.184 0.000 2.307 149 A HA 0.477 4.797 4.320 0.000 0.000 0.218 149 A C 0.579 178.250 177.584 0.145 0.000 1.228 149 A CA 0.357 52.547 52.037 0.254 0.000 0.857 149 A CB -0.278 18.849 19.000 0.210 0.000 0.897 149 A HN 0.246 nan 8.150 nan 0.000 0.495 150 N N 0.539 119.288 118.700 0.081 0.000 2.621 150 N HA 0.521 5.261 4.740 0.000 0.000 0.237 150 N C -1.119 174.372 175.510 -0.033 0.000 0.997 150 N CA -0.466 52.536 53.050 -0.080 0.000 0.918 150 N CB 0.375 38.864 38.487 0.003 0.000 1.122 150 N HN 0.417 nan 8.380 nan 0.000 0.510 151 Y N -0.374 119.841 120.300 -0.143 0.000 2.655 151 Y HA 0.817 5.367 4.550 -0.000 0.000 0.336 151 Y C -0.369 175.400 175.900 -0.219 0.000 1.154 151 Y CA -1.071 56.950 58.100 -0.132 0.000 1.055 151 Y CB 1.141 39.554 38.460 -0.078 0.000 1.295 151 Y HN 0.176 nan 8.280 nan 0.000 0.465 152 S N -0.422 115.345 115.700 0.112 0.000 2.755 152 S HA 0.779 5.249 4.470 0.000 0.000 0.286 152 S C -1.361 173.273 174.600 0.057 0.000 1.207 152 S CA -0.123 58.088 58.200 0.019 0.000 0.892 152 S CB 1.189 64.339 63.200 -0.083 0.000 1.240 152 S HN 1.415 nan 8.310 nan 0.000 0.525 153 T N -0.641 113.919 114.554 0.010 0.000 2.883 153 T HA 0.643 4.993 4.350 0.000 0.000 0.296 153 T C -2.605 172.088 174.700 -0.012 0.000 1.117 153 T CA -1.609 60.491 62.100 0.000 0.000 1.006 153 T CB 1.233 70.086 68.868 -0.025 0.000 1.191 153 T HN 0.267 nan 8.240 nan 0.000 0.508 154 P HA -0.042 nan 4.420 nan 0.000 0.216 154 P C 1.590 178.864 177.300 -0.042 0.000 1.150 154 P CA 0.837 63.969 63.100 0.054 0.000 0.837 154 P CB 0.129 31.923 31.700 0.158 0.000 0.786 155 R N -0.096 120.258 120.500 -0.243 0.000 2.062 155 R HA -0.132 4.208 4.340 0.000 0.000 0.231 155 R C 1.661 177.774 176.300 -0.312 0.000 1.136 155 R CA 1.874 57.604 56.100 -0.617 0.000 0.948 155 R CB -0.717 29.154 30.300 -0.714 0.000 0.845 155 R HN 0.043 nan 8.270 nan 0.000 0.430 156 D N 0.709 121.001 120.400 -0.180 0.000 2.104 156 D HA -0.175 4.465 4.640 0.000 0.000 0.194 156 D C 1.932 178.188 176.300 -0.072 0.000 0.994 156 D CA 1.058 54.991 54.000 -0.112 0.000 0.830 156 D CB -0.195 40.557 40.800 -0.080 0.000 0.959 156 D HN 0.207 nan 8.370 nan 0.000 0.452 157 L N 0.406 121.602 121.223 -0.045 0.000 2.083 157 L HA -0.169 4.171 4.340 0.000 0.000 0.209 157 L C 2.269 179.123 176.870 -0.027 0.000 1.083 157 L CA 1.159 55.994 54.840 -0.008 0.000 0.752 157 L CB -0.400 41.666 42.059 0.013 0.000 0.899 157 L HN 0.110 nan 8.230 nan 0.000 0.433 158 T N -0.863 113.668 114.554 -0.038 0.000 2.821 158 T HA -0.133 4.217 4.350 0.000 0.000 0.267 158 T C 1.902 176.584 174.700 -0.029 0.000 1.046 158 T CA 0.863 62.951 62.100 -0.020 0.000 1.139 158 T CB 0.016 68.953 68.868 0.116 0.000 0.871 158 T HN 0.165 nan 8.240 nan 0.000 0.454 159 K N 1.096 121.464 120.400 -0.052 0.000 2.097 159 K HA 0.109 4.429 4.320 0.000 0.000 0.205 159 K C 2.195 178.754 176.600 -0.068 0.000 1.050 159 K CA 0.886 57.139 56.287 -0.056 0.000 0.938 159 K CB -0.655 31.800 32.500 -0.076 0.000 0.718 159 K HN 0.398 nan 8.250 nan 0.000 0.442 160 I N 1.092 121.624 120.570 -0.062 0.000 2.179 160 I HA -0.265 3.905 4.170 0.000 0.000 0.242 160 I C 2.460 178.500 176.117 -0.129 0.000 1.088 160 I CA 1.241 62.496 61.300 -0.075 0.000 1.357 160 I CB -0.405 37.587 38.000 -0.013 0.000 1.051 160 I HN 0.047 nan 8.210 nan 0.000 0.409 161 A N -0.265 122.498 122.820 -0.096 0.000 1.902 161 A HA -0.245 4.075 4.320 0.000 0.000 0.217 161 A C 2.490 179.989 177.584 -0.141 0.000 1.181 161 A CA 2.192 54.162 52.037 -0.112 0.000 0.623 161 A CB -0.852 18.132 19.000 -0.028 0.000 0.818 161 A HN 0.408 nan 8.150 nan 0.000 0.443 162 S N -0.680 114.966 115.700 -0.091 0.000 2.368 162 S HA -0.163 4.307 4.470 0.000 0.000 0.225 162 S C 2.330 176.863 174.600 -0.112 0.000 1.030 162 S CA 2.023 60.181 58.200 -0.071 0.000 0.999 162 S CB -0.464 62.714 63.200 -0.037 0.000 0.844 162 S HN 0.630 nan 8.310 nan 0.000 0.459 163 S N 0.587 116.203 115.700 -0.140 0.000 2.368 163 S HA 0.015 4.485 4.470 0.000 0.000 0.225 163 S C 2.102 176.552 174.600 -0.250 0.000 1.030 163 S CA 1.394 59.499 58.200 -0.160 0.000 0.999 163 S CB -0.787 62.325 63.200 -0.147 0.000 0.844 163 S HN 0.703 nan 8.310 nan 0.000 0.459 164 A N 1.819 124.388 122.820 -0.418 0.000 1.933 164 A HA 0.007 4.327 4.320 0.000 0.000 0.218 164 A C 2.146 179.330 177.584 -0.666 0.000 1.175 164 A CA 1.534 53.099 52.037 -0.787 0.000 0.628 164 A CB -0.567 17.516 19.000 -1.527 0.000 0.814 164 A HN 0.560 nan 8.150 nan 0.000 0.444 165 M N -0.062 119.319 119.600 -0.366 0.000 2.629 165 M HA -0.065 4.415 4.480 0.000 0.000 0.257 165 M C 1.343 177.640 176.300 -0.005 0.000 1.071 165 M CA 1.008 56.296 55.300 -0.021 0.000 1.077 165 M CB -0.909 31.722 32.600 0.053 0.000 1.423 165 M HN 0.400 nan 8.290 nan 0.000 0.508 166 K N 0.037 120.394 120.400 -0.072 0.000 2.365 166 K HA -0.008 4.312 4.320 0.000 0.000 0.199 166 K C 0.886 177.476 176.600 -0.016 0.000 1.045 166 K CA 0.163 56.427 56.287 -0.037 0.000 0.962 166 K CB -0.062 32.403 32.500 -0.059 0.000 0.759 166 K HN 0.304 nan 8.250 nan 0.000 0.469 167 N N 1.088 119.779 118.700 -0.015 0.000 2.419 167 N HA -0.010 4.730 4.740 0.000 0.000 0.264 167 N C 0.715 176.275 175.510 0.084 0.000 1.031 167 N CA 0.038 53.103 53.050 0.024 0.000 0.951 167 N CB 1.476 39.972 38.487 0.014 0.000 1.101 167 N HN -0.004 nan 8.380 nan 0.000 0.488 168 S N 2.391 118.126 115.700 0.059 0.000 2.382 168 S HA -0.142 4.328 4.470 0.000 0.000 0.228 168 S C 1.626 176.265 174.600 0.066 0.000 1.027 168 S CA 1.397 59.635 58.200 0.064 0.000 0.991 168 S CB -0.398 62.830 63.200 0.046 0.000 0.823 168 S HN 0.619 nan 8.310 nan 0.000 0.469 169 T N 1.729 116.317 114.554 0.056 0.000 2.708 169 T HA 0.003 4.353 4.350 0.000 0.000 0.266 169 T C 1.287 175.988 174.700 0.001 0.000 1.037 169 T CA 1.407 63.521 62.100 0.022 0.000 1.146 169 T CB -0.627 68.247 68.868 0.011 0.000 0.865 169 T HN 0.459 nan 8.240 nan 0.000 0.435 170 F N 2.213 122.113 119.950 -0.083 0.000 2.126 170 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 170 F C 2.510 178.269 175.800 -0.069 0.000 1.096 170 F CA 1.355 59.298 58.000 -0.094 0.000 1.255 170 F CB -0.097 38.860 39.000 -0.073 0.000 0.997 170 F HN -0.062 nan 8.300 nan 0.000 0.479 171 R N -0.595 120.006 120.500 0.168 0.000 2.081 171 R HA -0.141 4.199 4.340 0.000 0.000 0.235 171 R C 2.130 178.423 176.300 -0.010 0.000 1.131 171 R CA 1.953 58.109 56.100 0.094 0.000 0.960 171 R CB -1.078 29.293 30.300 0.118 0.000 0.856 171 R HN 0.278 nan 8.270 nan 0.000 0.436 172 T N 0.882 115.431 114.554 -0.008 0.000 2.708 172 T HA -0.102 4.248 4.350 0.000 0.000 0.266 172 T C 2.028 176.706 174.700 -0.037 0.000 1.037 172 T CA 1.360 63.468 62.100 0.012 0.000 1.146 172 T CB -0.165 68.734 68.868 0.051 0.000 0.865 172 T HN -0.006 nan 8.240 nan 0.000 0.435 173 V N 2.108 121.882 119.914 -0.232 0.000 2.261 173 V HA -0.155 3.965 4.120 0.000 0.000 0.246 173 V C 2.825 178.755 176.094 -0.274 0.000 1.047 173 V CA 1.925 63.968 62.300 -0.429 0.000 1.015 173 V CB -0.935 30.431 31.823 -0.762 0.000 0.642 173 V HN 0.547 nan 8.190 nan 0.000 0.446 174 V N 0.503 120.190 119.914 -0.378 0.000 2.913 174 V HA -0.160 3.960 4.120 0.000 0.000 0.260 174 V C 2.009 178.054 176.094 -0.081 0.000 1.098 174 V CA 2.105 64.241 62.300 -0.274 0.000 1.121 174 V CB -1.181 30.401 31.823 -0.401 0.000 0.714 174 V HN 0.794 nan 8.190 nan 0.000 0.487 175 K N 0.406 120.789 120.400 -0.028 0.000 2.404 175 K HA 0.167 4.487 4.320 0.000 0.000 0.194 175 K C 0.427 177.072 176.600 0.076 0.000 1.023 175 K CA 0.218 56.528 56.287 0.040 0.000 1.094 175 K CB -0.130 32.403 32.500 0.054 0.000 0.841 175 K HN 0.414 nan 8.250 nan 0.000 0.523 176 T N 2.371 116.985 114.554 0.100 0.000 2.761 176 T HA 0.151 4.502 4.350 0.000 0.000 0.296 176 T C 0.564 175.358 174.700 0.157 0.000 0.934 176 T CA -0.460 61.741 62.100 0.170 0.000 1.091 176 T CB 1.544 70.600 68.868 0.314 0.000 0.896 176 T HN 0.165 nan 8.240 nan 0.000 0.515 177 K N 1.587 122.069 120.400 0.138 0.000 2.137 177 K HA 0.256 4.576 4.320 0.000 0.000 0.202 177 K C 0.822 177.512 176.600 0.150 0.000 1.052 177 K CA 0.393 56.754 56.287 0.124 0.000 0.961 177 K CB 0.325 32.882 32.500 0.095 0.000 0.741 177 K HN 0.637 nan 8.250 nan 0.000 0.452 178 A N 0.575 123.494 122.820 0.164 0.000 2.520 178 A HA 0.575 4.895 4.320 0.000 0.000 0.298 178 A C -2.047 175.663 177.584 0.210 0.000 1.051 178 A CA -0.589 51.553 52.037 0.175 0.000 0.690 178 A CB 1.162 20.220 19.000 0.097 0.000 1.281 178 A HN 0.192 nan 8.150 nan 0.000 0.402 179 Y N 0.582 120.926 120.300 0.073 0.000 2.479 179 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 179 Y C -0.639 175.161 175.900 -0.167 0.000 1.055 179 Y CA -0.144 57.925 58.100 -0.052 0.000 1.023 179 Y CB 2.362 40.806 38.460 -0.028 0.000 1.287 179 Y HN 0.588 nan 8.280 nan 0.000 0.447 180 T N 5.515 119.645 114.554 -0.706 0.000 2.864 180 T HA 0.668 5.018 4.350 0.000 0.000 0.310 180 T C -0.486 173.740 174.700 -0.790 0.000 1.040 180 T CA -0.449 61.272 62.100 -0.632 0.000 0.977 180 T CB 0.591 69.207 68.868 -0.420 0.000 0.976 180 T HN 0.779 nan 8.240 nan 0.000 0.459 181 A N 4.021 126.411 122.820 -0.716 0.000 2.401 181 A HA 0.571 4.891 4.320 0.000 0.000 0.259 181 A C 0.170 177.581 177.584 -0.288 0.000 1.103 181 A CA -0.559 51.234 52.037 -0.408 0.000 0.789 181 A CB 0.333 19.140 19.000 -0.320 0.000 1.035 181 A HN 0.526 nan 8.150 nan 0.000 0.491 182 K N 3.209 123.501 120.400 -0.179 0.000 2.347 182 K HA 0.323 4.643 4.320 0.000 0.000 0.262 182 K C 0.116 176.685 176.600 -0.052 0.000 1.052 182 K CA -0.187 56.028 56.287 -0.121 0.000 0.946 182 K CB 0.772 33.203 32.500 -0.115 0.000 1.220 182 K HN 0.842 nan 8.250 nan 0.000 0.450 183 T N -2.083 112.450 114.554 -0.035 0.000 2.912 183 T HA 0.498 4.848 4.350 0.000 0.000 0.280 183 T C 0.268 174.969 174.700 0.002 0.000 0.989 183 T CA -0.779 61.325 62.100 0.007 0.000 0.995 183 T CB 1.258 70.146 68.868 0.033 0.000 1.077 183 T HN 0.076 nan 8.240 nan 0.000 0.531 184 V N 1.899 121.822 119.914 0.014 0.000 2.370 184 V HA 0.350 4.470 4.120 0.000 0.000 0.279 184 V C 0.946 177.044 176.094 0.007 0.000 1.029 184 V CA -0.679 61.625 62.300 0.007 0.000 0.870 184 V CB 0.998 32.826 31.823 0.008 0.000 0.984 184 V HN 1.125 nan 8.190 nan 0.000 0.451 185 T N 3.744 118.298 114.554 0.001 0.000 2.766 185 T HA 0.086 4.436 4.350 0.000 0.000 0.295 185 T C 1.383 176.082 174.700 -0.001 0.000 1.024 185 T CA -0.122 61.978 62.100 0.001 0.000 1.018 185 T CB 0.659 69.525 68.868 -0.004 0.000 1.002 185 T HN 0.720 nan 8.240 nan 0.000 0.532 186 K N 0.310 120.708 120.400 -0.003 0.000 2.097 186 K HA -0.105 4.215 4.320 0.000 0.000 0.206 186 K C 2.268 178.864 176.600 -0.007 0.000 1.049 186 K CA 1.630 57.913 56.287 -0.006 0.000 0.933 186 K CB -0.175 32.320 32.500 -0.008 0.000 0.717 186 K HN 0.752 nan 8.250 nan 0.000 0.442 187 T N -3.380 111.170 114.554 -0.006 0.000 3.148 187 T HA 0.141 4.491 4.350 0.000 0.000 0.253 187 T C 1.227 175.923 174.700 -0.007 0.000 1.134 187 T CA 0.596 62.692 62.100 -0.007 0.000 1.051 187 T CB 0.371 69.235 68.868 -0.007 0.000 0.959 187 T HN 0.349 nan 8.240 nan 0.000 0.525 188 G N 1.381 110.177 108.800 -0.006 0.000 2.175 188 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 188 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 188 G C 0.324 175.220 174.900 -0.007 0.000 0.982 188 G CA 0.259 45.356 45.100 -0.006 0.000 0.641 188 G HN 1.273 nan 8.290 nan 0.000 0.527 189 S N 0.077 115.772 115.700 -0.008 0.000 2.614 189 S HA 0.717 5.187 4.470 0.000 0.000 0.265 189 S C 0.310 174.902 174.600 -0.013 0.000 1.303 189 S CA -0.665 57.528 58.200 -0.012 0.000 1.000 189 S CB 1.488 64.680 63.200 -0.013 0.000 0.935 189 S HN 0.446 nan 8.310 nan 0.000 0.551 190 I N 1.647 122.206 120.570 -0.019 0.000 2.315 190 I HA 0.404 4.574 4.170 0.000 0.000 0.291 190 I C 0.644 176.741 176.117 -0.033 0.000 1.006 190 I CA -0.355 60.930 61.300 -0.025 0.000 1.265 190 I CB 0.842 38.823 38.000 -0.031 0.000 1.387 190 I HN 0.773 nan 8.210 nan 0.000 0.475 191 R N 4.343 124.823 120.500 -0.034 0.000 2.346 191 R HA 0.451 4.791 4.340 0.000 0.000 0.311 191 R C -0.785 175.473 176.300 -0.069 0.000 0.983 191 R CA -0.343 55.732 56.100 -0.042 0.000 0.880 191 R CB 1.051 31.336 30.300 -0.026 0.000 1.100 191 R HN 0.587 nan 8.270 nan 0.000 0.453 192 T N 6.244 120.748 114.554 -0.083 0.000 2.747 192 T HA 0.235 4.585 4.350 0.000 0.000 0.301 192 T C 0.560 175.180 174.700 -0.134 0.000 0.952 192 T CA -0.164 61.862 62.100 -0.123 0.000 0.983 192 T CB 0.448 69.246 68.868 -0.116 0.000 0.930 192 T HN 0.463 nan 8.240 nan 0.000 0.494 193 M N 2.248 121.738 119.600 -0.184 0.000 2.198 193 M HA 0.167 4.647 4.480 0.000 0.000 0.315 193 M C 0.547 176.710 176.300 -0.228 0.000 1.134 193 M CA -0.444 54.741 55.300 -0.191 0.000 1.171 193 M CB 0.432 32.874 32.600 -0.263 0.000 1.413 193 M HN 0.463 nan 8.290 nan 0.000 0.467 194 D N 1.622 121.919 120.400 -0.172 0.000 2.443 194 D HA 0.041 4.681 4.640 0.000 0.000 0.239 194 D C -0.243 175.918 176.300 -0.232 0.000 1.136 194 D CA 0.444 54.356 54.000 -0.148 0.000 0.879 194 D CB 0.492 41.236 40.800 -0.093 0.000 1.195 194 D HN 0.500 nan 8.370 nan 0.000 0.443 195 T N 2.041 116.495 114.554 -0.167 0.000 2.928 195 T HA -0.000 4.350 4.350 0.000 0.000 0.305 195 T C 0.160 174.881 174.700 0.035 0.000 1.035 195 T CA -0.149 61.860 62.100 -0.152 0.000 1.145 195 T CB 0.446 69.271 68.868 -0.072 0.000 0.963 195 T HN 0.187 nan 8.240 nan 0.000 0.545 196 W N 3.151 124.513 121.300 0.103 0.000 2.417 196 W HA 0.433 5.094 4.660 0.000 0.000 0.317 196 W C 0.324 176.917 176.519 0.122 0.000 1.121 196 W CA -1.020 56.407 57.345 0.137 0.000 1.208 196 W CB 0.499 30.074 29.460 0.191 0.000 1.253 196 W HN 0.303 nan 8.180 nan 0.000 0.533 197 K N 2.702 123.301 120.400 0.332 0.000 2.221 197 K HA 0.193 4.513 4.320 0.000 0.000 0.258 197 K C -0.053 176.656 176.600 0.181 0.000 0.944 197 K CA -1.104 55.312 56.287 0.214 0.000 0.823 197 K CB 1.788 34.380 32.500 0.153 0.000 1.113 197 K HN 0.317 nan 8.250 nan 0.000 0.431 198 N N 1.599 120.390 118.700 0.152 0.000 2.475 198 N HA -0.036 4.704 4.740 0.000 0.000 0.267 198 N C 0.690 176.252 175.510 0.086 0.000 1.169 198 N CA 0.373 53.488 53.050 0.109 0.000 0.947 198 N CB 0.964 39.510 38.487 0.098 0.000 1.061 198 N HN 0.554 nan 8.380 nan 0.000 0.466 199 T N -0.068 114.526 114.554 0.067 0.000 3.072 199 T HA -0.108 4.242 4.350 0.000 0.000 0.266 199 T C 0.823 175.558 174.700 0.059 0.000 1.127 199 T CA 0.227 62.363 62.100 0.061 0.000 1.107 199 T CB -0.164 68.731 68.868 0.046 0.000 0.910 199 T HN 0.389 nan 8.240 nan 0.000 0.513 200 N N 1.894 120.629 118.700 0.058 0.000 2.448 200 N HA 0.287 5.027 4.740 0.000 0.000 0.250 200 N C 1.349 176.900 175.510 0.068 0.000 1.136 200 N CA -0.140 52.948 53.050 0.063 0.000 0.953 200 N CB 0.515 39.041 38.487 0.064 0.000 1.251 200 N HN 0.282 nan 8.380 nan 0.000 0.502 201 G N 2.998 111.835 108.800 0.062 0.000 2.470 201 G HA2 -0.181 3.779 3.960 0.000 0.000 0.220 201 G HA3 -0.181 3.779 3.960 0.000 0.000 0.220 201 G C 1.391 176.335 174.900 0.073 0.000 1.121 201 G CA 0.396 45.532 45.100 0.061 0.000 0.766 201 G HN 0.626 nan 8.290 nan 0.000 0.553 202 L N -0.077 121.192 121.223 0.078 0.000 2.131 202 L HA -0.031 4.309 4.340 0.000 0.000 0.210 202 L C 2.763 179.714 176.870 0.135 0.000 1.092 202 L CA 0.391 55.296 54.840 0.108 0.000 0.759 202 L CB -0.374 41.730 42.059 0.075 0.000 0.903 202 L HN 0.209 nan 8.230 nan 0.000 0.435 203 L N -0.310 120.978 121.223 0.108 0.000 2.127 203 L HA -0.215 4.125 4.340 0.000 0.000 0.211 203 L C 2.610 179.538 176.870 0.095 0.000 1.089 203 L CA 1.762 56.665 54.840 0.105 0.000 0.757 203 L CB -0.474 41.639 42.059 0.089 0.000 0.899 203 L HN 0.463 nan 8.230 nan 0.000 0.434 204 S N -2.633 113.119 115.700 0.085 0.000 2.506 204 S HA -0.018 4.452 4.470 0.000 0.000 0.219 204 S C 1.888 176.526 174.600 0.063 0.000 1.031 204 S CA 0.260 58.500 58.200 0.067 0.000 0.911 204 S CB 0.270 63.504 63.200 0.056 0.000 0.812 204 S HN 0.412 nan 8.310 nan 0.000 0.497 205 S N -0.464 115.286 115.700 0.084 0.000 2.483 205 S HA 0.258 4.728 4.470 0.000 0.000 0.221 205 S C 0.164 174.829 174.600 0.108 0.000 1.030 205 S CA -0.387 57.861 58.200 0.080 0.000 0.925 205 S CB -0.583 62.666 63.200 0.080 0.000 0.795 205 S HN 0.536 nan 8.310 nan 0.000 0.511 206 Y N 2.675 122.987 120.300 0.019 0.000 2.342 206 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 206 Y C 0.180 176.096 175.900 0.026 0.000 0.965 206 Y CA -0.945 57.168 58.100 0.022 0.000 1.159 206 Y CB 1.399 39.879 38.460 0.032 0.000 1.157 206 Y HN 0.179 nan 8.280 nan 0.000 0.486 207 S N 4.187 119.728 115.700 -0.265 0.000 2.525 207 S HA 0.349 4.819 4.470 0.000 0.000 0.285 207 S C 1.090 175.652 174.600 -0.062 0.000 1.283 207 S CA 1.226 59.330 58.200 -0.161 0.000 1.072 207 S CB -0.338 62.724 63.200 -0.230 0.000 0.867 207 S HN 1.411 nan 8.310 nan 0.000 0.492 208 G N 2.912 111.742 108.800 0.049 0.000 2.175 208 G HA2 -0.150 3.810 3.960 0.000 0.000 0.244 208 G HA3 -0.150 3.810 3.960 0.000 0.000 0.244 208 G C 0.275 175.310 174.900 0.226 0.000 0.982 208 G CA 0.036 45.200 45.100 0.107 0.000 0.641 208 G HN 1.432 nan 8.290 nan 0.000 0.527 209 A N 0.315 123.308 122.820 0.289 0.000 2.511 209 A HA 0.620 4.940 4.320 0.000 0.000 0.242 209 A C 1.340 179.026 177.584 0.171 0.000 1.069 209 A CA 0.856 53.050 52.037 0.262 0.000 0.763 209 A CB -0.045 19.106 19.000 0.252 0.000 1.001 209 A HN 1.560 nan 8.150 nan 0.000 0.498 210 I N -0.859 119.804 120.570 0.154 0.000 4.442 210 I HA 0.600 4.770 4.170 0.000 0.000 0.331 210 I C 0.484 176.660 176.117 0.098 0.000 1.364 210 I CA 0.190 61.561 61.300 0.118 0.000 1.207 210 I CB 0.285 38.356 38.000 0.120 0.000 1.298 210 I HN 0.787 nan 8.210 nan 0.000 0.463 211 G N 0.489 109.353 108.800 0.107 0.000 2.340 211 G HA2 0.441 4.401 3.960 0.000 0.000 0.299 211 G HA3 0.441 4.401 3.960 0.000 0.000 0.299 211 G C -0.616 174.349 174.900 0.109 0.000 1.291 211 G CA 0.196 45.348 45.100 0.086 0.000 0.841 211 G HN -0.227 nan 8.290 nan 0.000 0.500 212 V N -0.749 119.224 119.914 0.098 0.000 3.102 212 V HA 0.531 4.651 4.120 0.000 0.000 0.225 212 V C 0.115 176.237 176.094 0.046 0.000 1.301 212 V CA 1.499 63.849 62.300 0.084 0.000 1.308 212 V CB 1.056 32.966 31.823 0.144 0.000 1.129 212 V HN 0.823 nan 8.190 nan 0.000 0.502 213 K N 0.920 121.358 120.400 0.063 0.000 2.569 213 K HA 0.455 4.775 4.320 0.000 0.000 0.259 213 K C -0.459 176.164 176.600 0.040 0.000 0.932 213 K CA 0.176 56.485 56.287 0.037 0.000 0.833 213 K CB 1.657 34.186 32.500 0.048 0.000 1.340 213 K HN 0.393 nan 8.250 nan 0.000 0.429 214 T N -0.190 114.376 114.554 0.019 0.000 2.788 214 T HA 0.854 5.205 4.350 0.000 0.000 0.280 214 T C 0.383 175.071 174.700 -0.020 0.000 0.984 214 T CA -0.207 61.910 62.100 0.028 0.000 0.972 214 T CB 1.400 70.289 68.868 0.035 0.000 1.039 214 T HN 0.763 nan 8.240 nan 0.000 0.530 215 G N -0.389 108.410 108.800 -0.003 0.000 2.702 215 G HA2 0.571 4.531 3.960 0.000 0.000 0.296 215 G HA3 0.571 4.531 3.960 0.000 0.000 0.296 215 G C -1.024 173.852 174.900 -0.040 0.000 1.463 215 G CA -0.368 44.703 45.100 -0.049 0.000 0.890 215 G HN 1.396 nan 8.290 nan 0.000 0.534 216 S N -0.819 114.826 115.700 -0.091 0.000 2.615 216 S HA 0.981 5.451 4.470 0.000 0.000 0.269 216 S C -0.254 174.246 174.600 -0.166 0.000 1.161 216 S CA -0.079 58.010 58.200 -0.184 0.000 0.817 216 S CB 1.790 64.855 63.200 -0.226 0.000 1.131 216 S HN 2.552 nan 8.310 nan 0.000 0.467 217 G N 0.124 108.788 108.800 -0.227 0.000 2.355 217 G HA2 0.537 4.497 3.960 0.000 0.000 0.296 217 G HA3 0.537 4.497 3.960 0.000 0.000 0.296 217 G C -2.883 171.925 174.900 -0.153 0.000 1.507 217 G CA -0.504 44.510 45.100 -0.144 0.000 0.823 217 G HN 0.529 nan 8.290 nan 0.000 0.569 218 P HA -0.028 nan 4.420 nan 0.000 0.218 218 P C 0.843 178.107 177.300 -0.061 0.000 1.149 218 P CA 1.324 64.380 63.100 -0.074 0.000 0.817 218 P CB 0.444 32.116 31.700 -0.047 0.000 0.785 219 E N -0.460 119.709 120.200 -0.052 0.000 2.251 219 E HA 0.141 4.491 4.350 0.000 0.000 0.194 219 E C 2.092 178.670 176.600 -0.036 0.000 0.964 219 E CA 0.736 57.116 56.400 -0.033 0.000 0.868 219 E CB -0.753 28.937 29.700 -0.017 0.000 0.828 219 E HN 0.187 nan 8.360 nan 0.000 0.481 220 A N 1.150 123.939 122.820 -0.052 0.000 2.067 220 A HA -0.035 4.285 4.320 0.000 0.000 0.217 220 A C 0.610 178.148 177.584 -0.076 0.000 1.156 220 A CA 0.482 52.491 52.037 -0.046 0.000 0.683 220 A CB 0.030 19.005 19.000 -0.041 0.000 0.808 220 A HN -0.037 nan 8.150 nan 0.000 0.455 221 K N -2.511 117.795 120.400 -0.157 0.000 1.792 221 K HA -0.228 4.092 4.320 0.000 0.000 0.412 221 K C -0.738 175.625 176.600 -0.396 0.000 1.788 221 K CA 1.502 57.635 56.287 -0.256 0.000 0.707 221 K CB -1.592 30.887 32.500 -0.035 0.000 1.113 221 K HN 0.360 nan 8.250 nan 0.000 0.728 222 Y N 0.451 120.764 120.300 0.022 0.000 2.404 222 Y HA 0.333 4.883 4.550 0.000 0.000 0.344 222 Y C 0.628 176.548 175.900 0.034 0.000 0.970 222 Y CA -0.647 57.467 58.100 0.024 0.000 1.180 222 Y CB 0.974 39.447 38.460 0.021 0.000 1.138 222 Y HN 0.320 nan 8.280 nan 0.000 0.510 223 C N 3.961 123.334 119.300 0.122 0.000 2.562 223 C HA 0.822 5.282 4.460 0.000 0.000 0.332 223 C C -0.661 174.400 174.990 0.118 0.000 1.201 223 C CA -1.025 58.058 59.018 0.107 0.000 1.803 223 C CB 1.548 29.325 27.740 0.061 0.000 2.328 223 C HN 0.730 nan 8.230 nan 0.000 0.500 224 L N 1.616 122.922 121.223 0.137 0.000 2.641 224 L HA 0.609 4.949 4.340 0.000 0.000 0.261 224 L C -1.258 175.725 176.870 0.187 0.000 0.926 224 L CA -0.037 54.900 54.840 0.161 0.000 0.917 224 L CB 1.486 43.657 42.059 0.186 0.000 1.361 224 L HN 0.540 nan 8.230 nan 0.000 0.417 225 V N 6.028 126.003 119.914 0.102 0.000 2.370 225 V HA 0.571 4.691 4.120 0.000 0.000 0.279 225 V C -0.244 175.864 176.094 0.024 0.000 1.029 225 V CA -0.249 62.031 62.300 -0.033 0.000 0.870 225 V CB 0.898 32.712 31.823 -0.015 0.000 0.984 225 V HN 0.613 nan 8.190 nan 0.000 0.451 226 F N 2.850 122.809 119.950 0.014 0.000 2.579 226 F HA 1.020 5.547 4.527 0.000 0.000 0.324 226 F C -0.118 175.677 175.800 -0.009 0.000 1.058 226 F CA -1.340 56.652 58.000 -0.015 0.000 0.944 226 F CB 1.907 40.860 39.000 -0.078 0.000 1.245 226 F HN 0.573 nan 8.300 nan 0.000 0.477 227 A N 1.133 124.086 122.820 0.221 0.000 2.589 227 A HA 0.950 5.270 4.320 0.000 0.000 0.296 227 A C -1.576 176.127 177.584 0.198 0.000 1.062 227 A CA -0.234 51.900 52.037 0.162 0.000 0.686 227 A CB 1.225 20.289 19.000 0.107 0.000 1.282 227 A HN 2.084 nan 8.150 nan 0.000 0.404 228 A N 0.486 123.452 122.820 0.243 0.000 2.604 228 A HA 0.872 5.192 4.320 0.000 0.000 0.295 228 A C -0.677 177.176 177.584 0.447 0.000 1.067 228 A CA -0.343 51.903 52.037 0.348 0.000 0.683 228 A CB 1.328 20.610 19.000 0.469 0.000 1.281 228 A HN 1.166 nan 8.150 nan 0.000 0.407 229 T N 1.611 116.364 114.554 0.332 0.000 2.812 229 T HA 0.686 5.037 4.350 0.000 0.000 0.282 229 T C -0.574 174.153 174.700 0.046 0.000 0.990 229 T CA -0.371 61.881 62.100 0.253 0.000 0.960 229 T CB 0.931 69.889 68.868 0.150 0.000 0.948 229 T HN 0.577 nan 8.240 nan 0.000 0.438 230 R N 1.277 121.703 120.500 -0.124 0.000 2.515 230 R HA 0.520 4.860 4.340 0.000 0.000 0.291 230 R C 0.428 176.605 176.300 -0.206 0.000 1.046 230 R CA -0.719 55.136 56.100 -0.408 0.000 0.914 230 R CB 1.866 31.476 30.300 -1.149 0.000 1.191 230 R HN 0.982 nan 8.270 nan 0.000 0.435 231 G N 1.320 110.051 108.800 -0.116 0.000 2.295 231 G HA2 -0.240 3.720 3.960 0.000 0.000 0.287 231 G HA3 -0.240 3.720 3.960 0.000 0.000 0.287 231 G C 0.776 175.683 174.900 0.012 0.000 1.055 231 G CA 0.748 45.820 45.100 -0.046 0.000 0.922 231 G HN 1.220 nan 8.290 nan 0.000 0.503 232 G N -1.176 107.639 108.800 0.026 0.000 2.179 232 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 232 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 232 G C 0.202 175.156 174.900 0.090 0.000 1.010 232 G CA 1.522 46.653 45.100 0.052 0.000 0.736 232 G HN 1.543 nan 8.290 nan 0.000 0.513 233 K N 0.198 120.687 120.400 0.147 0.000 2.426 233 K HA 0.615 4.935 4.320 0.000 0.000 0.254 233 K C -0.667 176.135 176.600 0.336 0.000 0.936 233 K CA -0.548 55.876 56.287 0.228 0.000 0.801 233 K CB 1.327 34.009 32.500 0.304 0.000 1.139 233 K HN -0.001 nan 8.250 nan 0.000 0.424 234 T N 3.088 117.770 114.554 0.213 0.000 2.770 234 T HA 0.304 4.654 4.350 0.000 0.000 0.283 234 T C -0.879 173.866 174.700 0.076 0.000 0.988 234 T CA -0.566 61.652 62.100 0.197 0.000 0.957 234 T CB 1.155 70.101 68.868 0.130 0.000 0.930 234 T HN 0.271 nan 8.240 nan 0.000 0.443 235 V N 5.237 125.157 119.914 0.009 0.000 2.394 235 V HA 0.558 4.678 4.120 0.000 0.000 0.282 235 V C -0.087 175.994 176.094 -0.021 0.000 1.031 235 V CA -0.751 61.452 62.300 -0.162 0.000 0.881 235 V CB 1.360 32.852 31.823 -0.552 0.000 0.982 235 V HN 0.798 nan 8.190 nan 0.000 0.451 236 I N 3.674 124.209 120.570 -0.058 0.000 2.545 236 I HA 0.905 5.075 4.170 0.000 0.000 0.292 236 I C 0.189 176.133 176.117 -0.288 0.000 1.040 236 I CA 0.131 61.359 61.300 -0.120 0.000 1.068 236 I CB 1.905 39.866 38.000 -0.065 0.000 1.251 236 I HN 0.759 nan 8.210 nan 0.000 0.424 237 G N 3.629 111.939 108.800 -0.816 0.000 2.606 237 G HA2 0.662 4.622 3.960 0.000 0.000 0.300 237 G HA3 0.662 4.622 3.960 0.000 0.000 0.300 237 G C -1.655 172.454 174.900 -1.318 0.000 1.360 237 G CA -0.451 44.047 45.100 -1.004 0.000 0.783 237 G HN 0.477 nan 8.290 nan 0.000 0.484 238 T N -0.216 114.001 114.554 -0.562 0.000 2.993 238 T HA 0.602 4.952 4.350 0.000 0.000 0.312 238 T C -0.690 174.124 174.700 0.191 0.000 1.115 238 T CA -0.385 61.622 62.100 -0.155 0.000 1.027 238 T CB 1.591 70.441 68.868 -0.030 0.000 1.116 238 T HN 1.433 nan 8.240 nan 0.000 0.464 239 V N 1.416 121.488 119.914 0.264 0.000 2.604 239 V HA 0.820 4.940 4.120 0.000 0.000 0.305 239 V C -0.910 175.279 176.094 0.158 0.000 1.043 239 V CA -0.953 61.489 62.300 0.237 0.000 0.888 239 V CB 1.457 33.414 31.823 0.225 0.000 0.995 239 V HN 0.787 nan 8.190 nan 0.000 0.429 240 L N 3.814 125.116 121.223 0.132 0.000 2.362 240 L HA 0.803 5.143 4.340 0.000 0.000 0.271 240 L C 0.757 177.681 176.870 0.090 0.000 1.002 240 L CA -0.571 54.327 54.840 0.097 0.000 0.818 240 L CB 1.885 43.990 42.059 0.077 0.000 1.298 240 L HN 1.211 nan 8.230 nan 0.000 0.420 241 A N 2.029 124.896 122.820 0.078 0.000 2.734 241 A HA -0.164 4.156 4.320 0.000 0.000 0.296 241 A C 0.427 178.075 177.584 0.107 0.000 1.474 241 A CA 0.909 52.991 52.037 0.075 0.000 0.735 241 A CB -1.727 17.305 19.000 0.053 0.000 1.062 241 A HN 0.688 nan 8.150 nan 0.000 0.463 242 S N -1.019 114.768 115.700 0.145 0.000 2.655 242 S HA 0.597 5.067 4.470 0.000 0.000 0.265 242 S C 1.825 176.545 174.600 0.201 0.000 1.240 242 S CA 0.599 58.883 58.200 0.139 0.000 0.986 242 S CB 0.720 63.994 63.200 0.123 0.000 0.985 242 S HN 1.554 nan 8.310 nan 0.000 0.562 243 T N -0.964 113.665 114.554 0.125 0.000 3.081 243 T HA 0.292 4.642 4.350 0.000 0.000 0.255 243 T C 0.555 175.243 174.700 -0.021 0.000 1.113 243 T CA 0.488 62.660 62.100 0.120 0.000 1.082 243 T CB -0.392 68.503 68.868 0.045 0.000 0.939 243 T HN 0.758 nan 8.240 nan 0.000 0.506 244 S N -1.113 114.413 115.700 -0.290 0.000 2.636 244 S HA 0.511 4.981 4.470 0.000 0.000 0.266 244 S C 0.437 174.604 174.600 -0.722 0.000 1.147 244 S CA -0.903 56.761 58.200 -0.895 0.000 0.815 244 S CB 0.275 63.217 63.200 -0.430 0.000 1.119 244 S HN 0.012 nan 8.310 nan 0.000 0.470 245 I N 1.101 121.256 120.570 -0.690 0.000 2.163 245 I HA 0.020 4.190 4.170 0.000 0.000 0.240 245 I C -0.952 175.086 176.117 -0.132 0.000 1.081 245 I CA 0.783 61.938 61.300 -0.243 0.000 1.353 245 I CB -1.170 36.757 38.000 -0.122 0.000 1.054 245 I HN 0.502 nan 8.210 nan 0.000 0.407 246 P HA -0.138 nan 4.420 nan 0.000 0.217 246 P C 1.413 178.669 177.300 -0.073 0.000 1.150 246 P CA 1.620 64.672 63.100 -0.079 0.000 0.832 246 P CB -0.029 31.627 31.700 -0.073 0.000 0.787 247 A N 0.981 123.743 122.820 -0.096 0.000 1.898 247 A HA -0.216 4.104 4.320 0.000 0.000 0.216 247 A C 2.341 179.900 177.584 -0.042 0.000 1.181 247 A CA 1.831 53.829 52.037 -0.065 0.000 0.620 247 A CB -1.131 17.831 19.000 -0.064 0.000 0.819 247 A HN 0.231 nan 8.150 nan 0.000 0.442 248 R N -0.177 120.307 120.500 -0.025 0.000 2.115 248 R HA -0.072 4.268 4.340 0.000 0.000 0.230 248 R C 1.607 177.894 176.300 -0.022 0.000 1.111 248 R CA 1.589 57.699 56.100 0.016 0.000 0.976 248 R CB -0.510 29.841 30.300 0.086 0.000 0.870 248 R HN 0.562 nan 8.270 nan 0.000 0.445 249 E N 0.904 121.086 120.200 -0.030 0.000 2.106 249 E HA -0.141 4.209 4.350 0.000 0.000 0.192 249 E C 2.019 178.569 176.600 -0.084 0.000 0.984 249 E CA 1.361 57.734 56.400 -0.045 0.000 0.806 249 E CB -0.038 29.653 29.700 -0.016 0.000 0.750 249 E HN 0.392 nan 8.360 nan 0.000 0.458 250 S N 0.786 116.445 115.700 -0.068 0.000 2.387 250 S HA -0.147 4.324 4.470 0.000 0.000 0.226 250 S C 1.530 176.058 174.600 -0.121 0.000 1.026 250 S CA 1.218 59.375 58.200 -0.071 0.000 0.972 250 S CB -0.100 63.070 63.200 -0.049 0.000 0.814 250 S HN 0.115 nan 8.310 nan 0.000 0.477 251 D N 1.628 121.953 120.400 -0.125 0.000 2.104 251 D HA -0.027 4.614 4.640 0.000 0.000 0.194 251 D C 2.262 178.368 176.300 -0.323 0.000 0.994 251 D CA 1.472 55.373 54.000 -0.165 0.000 0.830 251 D CB -0.729 40.018 40.800 -0.089 0.000 0.959 251 D HN 0.489 nan 8.370 nan 0.000 0.452 252 A N 0.217 122.790 122.820 -0.412 0.000 1.902 252 A HA -0.172 4.148 4.320 0.000 0.000 0.217 252 A C 2.372 179.473 177.584 -0.804 0.000 1.181 252 A CA 2.186 53.669 52.037 -0.924 0.000 0.623 252 A CB -0.938 17.558 19.000 -0.840 0.000 0.818 252 A HN 0.228 nan 8.150 nan 0.000 0.443 253 T N -0.004 114.290 114.554 -0.433 0.000 2.746 253 T HA -0.143 4.207 4.350 0.000 0.000 0.267 253 T C 1.934 176.553 174.700 -0.134 0.000 1.039 253 T CA 1.771 63.729 62.100 -0.236 0.000 1.142 253 T CB -0.194 68.682 68.868 0.014 0.000 0.866 253 T HN 0.548 nan 8.240 nan 0.000 0.444 254 K N 0.464 120.765 120.400 -0.165 0.000 2.057 254 K HA 0.052 4.372 4.320 0.000 0.000 0.206 254 K C 2.252 178.757 176.600 -0.158 0.000 1.050 254 K CA 1.082 57.300 56.287 -0.115 0.000 0.935 254 K CB -0.292 32.126 32.500 -0.136 0.000 0.715 254 K HN 0.328 nan 8.250 nan 0.000 0.439 255 I N 0.888 121.247 120.570 -0.351 0.000 2.226 255 I HA -0.292 3.879 4.170 0.000 0.000 0.245 255 I C 2.462 178.461 176.117 -0.197 0.000 1.100 255 I CA 1.284 62.354 61.300 -0.383 0.000 1.374 255 I CB -0.166 37.487 38.000 -0.579 0.000 1.057 255 I HN 0.203 nan 8.210 nan 0.000 0.413 256 M N 0.037 119.451 119.600 -0.311 0.000 2.132 256 M HA -0.202 4.278 4.480 0.000 0.000 0.263 256 M C 1.976 178.312 176.300 0.061 0.000 1.065 256 M CA 1.984 57.148 55.300 -0.227 0.000 1.122 256 M CB -0.701 31.661 32.600 -0.397 0.000 1.365 256 M HN 0.282 nan 8.290 nan 0.000 0.411 257 N N -0.545 118.288 118.700 0.221 0.000 2.104 257 N HA -0.228 4.512 4.740 0.000 0.000 0.190 257 N C 1.739 177.393 175.510 0.240 0.000 1.024 257 N CA 1.224 54.470 53.050 0.326 0.000 0.853 257 N CB -0.183 38.451 38.487 0.244 0.000 1.008 257 N HN 0.261 nan 8.380 nan 0.000 0.424 258 Y N 1.538 121.854 120.300 0.028 0.000 2.145 258 Y HA -0.082 4.468 4.550 0.000 0.000 0.286 258 Y C 2.377 178.283 175.900 0.010 0.000 1.145 258 Y CA 1.703 59.815 58.100 0.020 0.000 1.148 258 Y CB -0.892 37.564 38.460 -0.007 0.000 0.981 258 Y HN -0.053 nan 8.280 nan 0.000 0.507 259 G N -0.742 107.966 108.800 -0.154 0.000 2.442 259 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 259 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 259 G C 1.445 176.183 174.900 -0.270 0.000 1.141 259 G CA 0.966 45.875 45.100 -0.318 0.000 0.763 259 G HN 0.418 nan 8.290 nan 0.000 0.554 260 F N 1.355 121.292 119.950 -0.021 0.000 2.325 260 F HA 0.241 4.768 4.527 0.000 0.000 0.299 260 F C 2.783 178.566 175.800 -0.027 0.000 1.090 260 F CA 0.390 58.390 58.000 0.001 0.000 1.392 260 F CB -0.161 38.873 39.000 0.057 0.000 1.053 260 F HN 0.237 nan 8.300 nan 0.000 0.521 261 A N -0.482 122.409 122.820 0.119 0.000 2.178 261 A HA 0.173 4.494 4.320 0.000 0.000 0.211 261 A C 1.338 178.902 177.584 -0.033 0.000 1.157 261 A CA -0.041 52.030 52.037 0.056 0.000 0.780 261 A CB -0.609 18.439 19.000 0.079 0.000 0.828 261 A HN 0.165 nan 8.150 nan 0.000 0.476 262 L N 0.000 121.136 121.223 -0.145 0.000 2.949 262 L HA 0.000 4.340 4.340 0.000 0.000 0.249 262 L CA 0.000 54.725 54.840 -0.192 0.000 0.813 262 L CB 0.000 41.872 42.059 -0.312 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502