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 1u1f_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 0.000 176.594 176.600 -0.010 0.000 0.988 3 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 4 S N 0.096 115.782 115.700 -0.024 0.000 2.562 4 S HA 0.332 4.802 4.470 -0.000 0.000 0.274 4 S C -1.357 173.208 174.600 -0.058 0.000 1.160 4 S CA -0.601 57.576 58.200 -0.039 0.000 0.933 4 S CB 1.378 64.546 63.200 -0.053 0.000 1.100 4 S HN 0.219 nan 8.310 nan 0.000 0.468 5 D N 1.806 122.163 120.400 -0.071 0.000 2.350 5 D HA 0.155 4.795 4.640 -0.000 0.000 0.213 5 D C 0.840 177.033 176.300 -0.179 0.000 1.031 5 D CA 0.870 54.808 54.000 -0.103 0.000 0.861 5 D CB 0.631 41.382 40.800 -0.081 0.000 0.926 5 D HN 0.480 nan 8.370 nan 0.000 0.520 6 V N -3.081 116.730 119.914 -0.172 0.000 3.126 6 V HA 0.397 4.517 4.120 -0.000 0.000 0.314 6 V C 0.916 176.899 176.094 -0.185 0.000 1.138 6 V CA -0.863 61.286 62.300 -0.251 0.000 1.034 6 V CB 1.148 32.885 31.823 -0.143 0.000 1.075 6 V HN -0.280 nan 8.190 nan 0.000 0.442 7 F N 0.266 120.155 119.950 -0.102 0.000 2.206 7 F HA 0.119 4.646 4.527 -0.000 0.000 0.298 7 F C 2.080 177.624 175.800 -0.427 0.000 1.090 7 F CA 2.219 60.062 58.000 -0.263 0.000 1.323 7 F CB -0.707 38.111 39.000 -0.303 0.000 1.028 7 F HN 0.735 nan 8.300 nan 0.000 0.492 8 H N -2.045 117.071 119.070 0.077 0.000 2.521 8 H HA 0.247 4.803 4.556 -0.000 0.000 0.267 8 H C 2.035 177.349 175.328 -0.024 0.000 0.963 8 H CA 0.289 56.348 56.048 0.018 0.000 1.175 8 H CB -0.211 29.521 29.762 -0.050 0.000 1.450 8 H HN -0.049 nan 8.280 nan 0.000 0.472 9 L N 0.102 121.324 121.223 -0.001 0.000 2.201 9 L HA 0.040 4.380 4.340 -0.000 0.000 0.212 9 L C 1.126 178.076 176.870 0.133 0.000 1.105 9 L CA 0.980 55.835 54.840 0.025 0.000 0.775 9 L CB -0.453 41.579 42.059 -0.046 0.000 0.913 9 L HN 0.608 nan 8.230 nan 0.000 0.440 10 G N 0.996 109.815 108.800 0.031 0.000 2.225 10 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 10 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 10 G C -0.234 174.706 174.900 0.066 0.000 1.060 10 G CA -0.024 45.087 45.100 0.018 0.000 0.833 10 G HN 0.254 nan 8.290 nan 0.000 0.498 11 L N 0.323 121.559 121.223 0.022 0.000 2.381 11 L HA 0.748 5.088 4.340 -0.000 0.000 0.268 11 L C 0.763 177.624 176.870 -0.016 0.000 0.997 11 L CA -0.667 54.181 54.840 0.013 0.000 0.818 11 L CB 2.354 44.424 42.059 0.017 0.000 1.310 11 L HN 0.318 nan 8.230 nan 0.000 0.416 12 T N -2.574 111.971 114.554 -0.016 0.000 2.934 12 T HA 0.271 4.621 4.350 -0.000 0.000 0.283 12 T C 0.727 175.412 174.700 -0.025 0.000 1.005 12 T CA -0.819 61.266 62.100 -0.026 0.000 1.041 12 T CB 2.061 70.915 68.868 -0.023 0.000 1.042 12 T HN 0.620 nan 8.240 nan 0.000 0.505 13 K N 0.614 120.996 120.400 -0.030 0.000 2.209 13 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 13 K C 2.187 178.774 176.600 -0.023 0.000 1.048 13 K CA 1.118 57.389 56.287 -0.027 0.000 0.940 13 K CB -0.169 32.314 32.500 -0.029 0.000 0.729 13 K HN 0.678 nan 8.250 nan 0.000 0.451 14 N N 0.871 119.558 118.700 -0.022 0.000 2.223 14 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 14 N C 0.751 176.249 175.510 -0.019 0.000 1.016 14 N CA 1.382 54.420 53.050 -0.020 0.000 0.863 14 N CB -0.031 38.445 38.487 -0.019 0.000 0.983 14 N HN 0.229 nan 8.380 nan 0.000 0.429 15 D N 0.900 121.288 120.400 -0.019 0.000 2.178 15 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 15 D C 1.957 178.246 176.300 -0.018 0.000 0.980 15 D CA 0.454 54.442 54.000 -0.020 0.000 0.842 15 D CB -0.101 40.689 40.800 -0.016 0.000 0.948 15 D HN 0.364 nan 8.370 nan 0.000 0.472 16 L N -0.164 121.049 121.223 -0.017 0.000 2.313 16 L HA -0.036 4.304 4.340 -0.000 0.000 0.214 16 L C 0.595 177.454 176.870 -0.018 0.000 1.119 16 L CA 0.552 55.382 54.840 -0.017 0.000 0.809 16 L CB -0.362 41.684 42.059 -0.022 0.000 0.933 16 L HN 0.096 nan 8.230 nan 0.000 0.449 17 Q N -0.459 119.330 119.800 -0.018 0.000 2.481 17 Q HA -0.259 4.081 4.340 -0.000 0.000 0.272 17 Q C 0.959 176.948 176.000 -0.018 0.000 1.157 17 Q CA 0.332 56.124 55.803 -0.017 0.000 0.935 17 Q CB -1.866 26.863 28.738 -0.015 0.000 1.338 17 Q HN 0.730 nan 8.270 nan 0.000 0.494 18 G N -1.919 106.868 108.800 -0.022 0.000 2.157 18 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.248 18 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.248 18 G C 0.232 175.113 174.900 -0.030 0.000 0.979 18 G CA 0.155 45.241 45.100 -0.024 0.000 0.650 18 G HN 1.086 nan 8.290 nan 0.000 0.529 19 A N 0.284 123.084 122.820 -0.034 0.000 2.477 19 A HA 0.655 4.975 4.320 -0.000 0.000 0.246 19 A C 1.421 178.965 177.584 -0.068 0.000 1.078 19 A CA 1.585 53.594 52.037 -0.046 0.000 0.770 19 A CB 0.309 19.284 19.000 -0.042 0.000 1.011 19 A HN 1.558 nan 8.150 nan 0.000 0.494 20 T N 0.043 114.547 114.554 -0.082 0.000 3.043 20 T HA 0.413 4.763 4.350 -0.000 0.000 0.272 20 T C 0.007 174.604 174.700 -0.171 0.000 0.990 20 T CA 0.003 62.037 62.100 -0.110 0.000 0.897 20 T CB -0.430 68.393 68.868 -0.076 0.000 1.111 20 T HN 0.433 nan 8.240 nan 0.000 0.529 21 L N 1.745 122.871 121.223 -0.161 0.000 2.386 21 L HA 0.855 5.195 4.340 -0.000 0.000 0.271 21 L C -1.243 175.509 176.870 -0.197 0.000 0.993 21 L CA -0.864 53.861 54.840 -0.193 0.000 0.819 21 L CB 1.886 43.877 42.059 -0.113 0.000 1.294 21 L HN 0.247 nan 8.230 nan 0.000 0.414 22 A N 5.488 128.143 122.820 -0.275 0.000 2.371 22 A HA 0.728 5.048 4.320 -0.000 0.000 0.311 22 A C -1.047 176.508 177.584 -0.048 0.000 1.068 22 A CA -0.499 51.441 52.037 -0.163 0.000 0.744 22 A CB 1.081 19.954 19.000 -0.212 0.000 1.239 22 A HN 0.641 nan 8.150 nan 0.000 0.435 23 I N 2.402 122.978 120.570 0.010 0.000 2.331 23 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 23 I C -0.216 175.950 176.117 0.082 0.000 0.998 23 I CA -0.514 60.811 61.300 0.043 0.000 1.267 23 I CB 1.806 39.819 38.000 0.022 0.000 1.386 23 I HN 0.447 nan 8.210 nan 0.000 0.476 24 V N 5.855 125.834 119.914 0.108 0.000 2.250 24 V HA 0.497 4.617 4.120 -0.000 0.000 0.268 24 V C -2.511 173.634 176.094 0.084 0.000 1.043 24 V CA -1.913 60.462 62.300 0.125 0.000 0.814 24 V CB 0.228 32.162 31.823 0.184 0.000 1.072 24 V HN 0.456 nan 8.190 nan 0.000 0.451 25 P HA 0.313 nan 4.420 nan 0.000 0.276 25 P C 0.957 178.284 177.300 0.045 0.000 1.252 25 P CA 0.201 63.326 63.100 0.042 0.000 0.802 25 P CB 1.910 33.623 31.700 0.021 0.000 1.035 26 G N 0.082 108.898 108.800 0.027 0.000 2.411 26 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.213 26 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.213 26 G C 0.280 175.181 174.900 0.002 0.000 1.166 26 G CA 0.402 45.513 45.100 0.018 0.000 0.802 26 G HN 0.506 nan 8.290 nan 0.000 0.533 27 D N 0.472 120.870 120.400 -0.004 0.000 2.317 27 D HA 0.277 4.917 4.640 -0.000 0.000 0.252 27 D C -1.306 174.988 176.300 -0.011 0.000 1.174 27 D CA -2.380 51.610 54.000 -0.017 0.000 0.866 27 D CB 1.819 42.606 40.800 -0.022 0.000 1.127 27 D HN -0.064 nan 8.370 nan 0.000 0.467 28 P HA -0.125 nan 4.420 nan 0.000 0.216 28 P C 0.521 177.819 177.300 -0.004 0.000 1.150 28 P CA 1.034 64.138 63.100 0.007 0.000 0.843 28 P CB 0.287 31.985 31.700 -0.003 0.000 0.787 29 D N -1.555 118.831 120.400 -0.023 0.000 2.347 29 D HA -0.068 4.572 4.640 -0.000 0.000 0.215 29 D C 1.926 178.180 176.300 -0.076 0.000 0.976 29 D CA 0.500 54.474 54.000 -0.042 0.000 0.884 29 D CB -0.110 40.669 40.800 -0.035 0.000 0.915 29 D HN 0.210 nan 8.370 nan 0.000 0.526 30 R N 0.731 121.192 120.500 -0.066 0.000 2.200 30 R HA -0.022 4.318 4.340 -0.000 0.000 0.208 30 R C 2.088 178.313 176.300 -0.125 0.000 1.033 30 R CA 0.179 56.231 56.100 -0.080 0.000 1.000 30 R CB 0.197 30.471 30.300 -0.044 0.000 0.906 30 R HN -0.047 nan 8.270 nan 0.000 0.462 31 V N 0.871 120.709 119.914 -0.127 0.000 2.287 31 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 31 V C 2.146 177.961 176.094 -0.465 0.000 1.053 31 V CA 2.187 64.382 62.300 -0.175 0.000 1.027 31 V CB -0.473 31.325 31.823 -0.043 0.000 0.646 31 V HN 0.429 nan 8.190 nan 0.000 0.447 32 E N -0.043 119.767 120.200 -0.651 0.000 2.153 32 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 32 E C 2.227 178.468 176.600 -0.599 0.000 0.988 32 E CA 1.196 56.979 56.400 -1.028 0.000 0.811 32 E CB -0.004 29.261 29.700 -0.725 0.000 0.746 32 E HN 0.578 nan 8.360 nan 0.000 0.466 33 K N -0.053 120.142 120.400 -0.342 0.000 2.057 33 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 33 K C 2.062 178.555 176.600 -0.179 0.000 1.050 33 K CA 1.223 57.383 56.287 -0.213 0.000 0.935 33 K CB -0.007 32.411 32.500 -0.137 0.000 0.715 33 K HN 0.166 nan 8.250 nan 0.000 0.439 34 I N 0.785 121.253 120.570 -0.171 0.000 2.252 34 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 34 I C 2.373 178.426 176.117 -0.106 0.000 1.102 34 I CA 1.062 62.295 61.300 -0.110 0.000 1.385 34 I CB -0.264 37.692 38.000 -0.074 0.000 1.064 34 I HN 0.115 nan 8.210 nan 0.000 0.414 35 A N 0.632 123.355 122.820 -0.163 0.000 2.015 35 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 35 A C 2.470 180.014 177.584 -0.066 0.000 1.163 35 A CA 1.529 53.518 52.037 -0.080 0.000 0.646 35 A CB -0.714 18.260 19.000 -0.044 0.000 0.806 35 A HN 0.416 nan 8.150 nan 0.000 0.448 36 A N -0.793 121.938 122.820 -0.148 0.000 2.067 36 A HA 0.075 4.395 4.320 -0.000 0.000 0.219 36 A C 1.852 179.408 177.584 -0.047 0.000 1.158 36 A CA 1.101 53.084 52.037 -0.091 0.000 0.661 36 A CB -0.295 18.628 19.000 -0.128 0.000 0.801 36 A HN 0.378 nan 8.150 nan 0.000 0.452 37 L N -1.131 120.062 121.223 -0.051 0.000 2.313 37 L HA 0.141 4.481 4.340 -0.000 0.000 0.214 37 L C 1.239 178.098 176.870 -0.019 0.000 1.119 37 L CA 1.049 55.867 54.840 -0.036 0.000 0.809 37 L CB -0.985 41.048 42.059 -0.043 0.000 0.933 37 L HN 0.450 nan 8.230 nan 0.000 0.449 38 M N -1.225 118.371 119.600 -0.006 0.000 2.527 38 M HA 0.202 4.682 4.480 -0.000 0.000 0.283 38 M C -0.115 176.199 176.300 0.022 0.000 1.188 38 M CA -0.604 54.701 55.300 0.008 0.000 0.941 38 M CB 0.799 33.408 32.600 0.015 0.000 1.498 38 M HN -0.097 nan 8.290 nan 0.000 0.510 39 D N 1.140 121.554 120.400 0.023 0.000 2.264 39 D HA 0.153 4.793 4.640 -0.000 0.000 0.249 39 D C -0.578 175.748 176.300 0.043 0.000 1.070 39 D CA -0.127 53.889 54.000 0.028 0.000 0.912 39 D CB 0.850 41.659 40.800 0.016 0.000 1.193 39 D HN 0.449 nan 8.370 nan 0.000 0.427 40 K N 0.531 120.959 120.400 0.047 0.000 4.007 40 K HA -0.133 4.187 4.320 -0.000 0.000 0.279 40 K C -2.437 174.214 176.600 0.086 0.000 0.919 40 K CA 0.016 56.334 56.287 0.053 0.000 0.800 40 K CB -0.932 31.587 32.500 0.030 0.000 1.572 40 K HN 0.335 nan 8.250 nan 0.000 0.443 41 P HA 0.268 nan 4.420 nan 0.000 0.286 41 P C -0.721 176.707 177.300 0.213 0.000 1.269 41 P CA -0.410 62.860 63.100 0.284 0.000 0.787 41 P CB 1.766 33.702 31.700 0.394 0.000 0.920 42 V N 3.420 123.354 119.914 0.032 0.000 2.841 42 V HA 0.360 4.480 4.120 -0.000 0.000 0.310 42 V C -0.461 175.093 176.094 -0.900 0.000 1.090 42 V CA -1.074 61.003 62.300 -0.372 0.000 0.930 42 V CB 2.343 34.046 31.823 -0.200 0.000 1.014 42 V HN 0.485 nan 8.190 nan 0.000 0.425 43 K N 5.159 124.725 120.400 -1.390 0.000 2.258 43 K HA 0.414 4.734 4.320 -0.000 0.000 0.284 43 K C 0.059 176.297 176.600 -0.604 0.000 1.051 43 K CA -0.366 55.041 56.287 -1.467 0.000 0.923 43 K CB 1.196 32.965 32.500 -1.218 0.000 1.046 43 K HN 0.770 nan 8.250 nan 0.000 0.474 44 L N 2.557 123.544 121.223 -0.392 0.000 2.269 44 L HA 0.282 4.622 4.340 -0.000 0.000 0.200 44 L C 0.522 177.337 176.870 -0.091 0.000 1.069 44 L CA 0.180 54.917 54.840 -0.172 0.000 0.804 44 L CB 0.333 42.343 42.059 -0.081 0.000 0.987 44 L HN 0.702 nan 8.230 nan 0.000 0.468 45 A N -1.146 121.644 122.820 -0.050 0.000 2.604 45 A HA 0.625 4.945 4.320 -0.000 0.000 0.295 45 A C -1.088 176.490 177.584 -0.010 0.000 1.067 45 A CA -0.287 51.752 52.037 0.004 0.000 0.683 45 A CB 1.811 20.901 19.000 0.150 0.000 1.281 45 A HN -0.136 nan 8.150 nan 0.000 0.407 46 S N 0.648 116.237 115.700 -0.185 0.000 2.721 46 S HA 0.657 5.127 4.470 -0.000 0.000 0.264 46 S C -1.565 172.789 174.600 -0.409 0.000 1.161 46 S CA -0.271 57.835 58.200 -0.156 0.000 1.113 46 S CB 0.032 63.174 63.200 -0.097 0.000 1.079 46 S HN 0.769 nan 8.310 nan 0.000 0.479 47 H N 2.528 121.687 119.070 0.149 0.000 2.856 47 H HA 0.608 5.164 4.556 -0.000 0.000 0.355 47 H C 0.417 175.846 175.328 0.167 0.000 1.079 47 H CA -0.752 55.391 56.048 0.159 0.000 1.240 47 H CB 1.262 31.139 29.762 0.192 0.000 1.701 47 H HN 0.683 nan 8.280 nan 0.000 0.527 48 R N 0.699 121.312 120.500 0.189 0.000 3.853 48 R HA -0.237 4.103 4.340 -0.000 0.000 0.440 48 R C 0.959 177.192 176.300 -0.113 0.000 0.241 48 R CA 1.802 57.920 56.100 0.029 0.000 1.395 48 R CB -0.713 29.604 30.300 0.029 0.000 0.984 48 R HN 0.851 nan 8.270 nan 0.000 0.570 49 E N 2.048 122.010 120.200 -0.397 0.000 2.465 49 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 49 E C -0.102 176.270 176.600 -0.381 0.000 1.053 49 E CA 0.551 56.702 56.400 -0.415 0.000 0.869 49 E CB 0.135 29.545 29.700 -0.484 0.000 0.977 49 E HN 0.362 nan 8.360 nan 0.000 0.483 50 F N 1.740 121.746 119.950 0.093 0.000 2.313 50 F HA 0.310 4.837 4.527 -0.000 0.000 0.369 50 F C 0.154 176.023 175.800 0.115 0.000 1.109 50 F CA -0.658 57.407 58.000 0.109 0.000 1.132 50 F CB 1.482 40.563 39.000 0.135 0.000 1.291 50 F HN -0.312 nan 8.300 nan 0.000 0.496 51 T N 2.025 116.730 114.554 0.251 0.000 2.770 51 T HA 0.396 4.746 4.350 -0.000 0.000 0.283 51 T C -0.110 174.749 174.700 0.265 0.000 0.988 51 T CA -0.550 61.684 62.100 0.224 0.000 0.957 51 T CB 1.188 70.168 68.868 0.187 0.000 0.930 51 T HN 0.386 nan 8.240 nan 0.000 0.443 52 T N 3.493 118.199 114.554 0.253 0.000 2.807 52 T HA 0.496 4.846 4.350 -0.000 0.000 0.279 52 T C -1.057 173.802 174.700 0.265 0.000 0.993 52 T CA -0.607 61.635 62.100 0.237 0.000 0.970 52 T CB 0.762 69.720 68.868 0.151 0.000 0.950 52 T HN 0.451 nan 8.240 nan 0.000 0.441 53 W N 1.861 123.181 121.300 0.033 0.000 2.761 53 W HA 0.623 5.283 4.660 -0.000 0.000 0.340 53 W C 0.193 176.719 176.519 0.011 0.000 1.072 53 W CA -1.080 56.276 57.345 0.019 0.000 1.215 53 W CB 1.323 30.792 29.460 0.014 0.000 1.420 53 W HN 0.375 nan 8.180 nan 0.000 0.519 54 R N 1.952 122.550 120.500 0.162 0.000 2.460 54 R HA 0.841 5.181 4.340 -0.000 0.000 0.303 54 R C -0.707 175.676 176.300 0.138 0.000 0.968 54 R CA -0.352 55.811 56.100 0.105 0.000 0.889 54 R CB 1.152 31.466 30.300 0.024 0.000 1.123 54 R HN 0.609 nan 8.270 nan 0.000 0.455 55 A N 2.911 125.795 122.820 0.106 0.000 2.532 55 A HA 0.460 4.780 4.320 -0.000 0.000 0.290 55 A C -1.472 176.140 177.584 0.047 0.000 1.143 55 A CA -0.700 51.392 52.037 0.093 0.000 0.728 55 A CB 1.867 20.927 19.000 0.100 0.000 1.317 55 A HN 0.744 nan 8.150 nan 0.000 0.414 56 E N 0.007 120.229 120.200 0.037 0.000 2.199 56 E HA 0.531 4.881 4.350 -0.000 0.000 0.265 56 E C -2.093 174.514 176.600 0.011 0.000 0.882 56 E CA -0.579 55.831 56.400 0.018 0.000 0.759 56 E CB 1.571 31.280 29.700 0.015 0.000 1.148 56 E HN 0.429 nan 8.360 nan 0.000 0.412 57 L N 5.039 126.263 121.223 0.002 0.000 2.342 57 L HA 0.303 4.643 4.340 -0.000 0.000 0.276 57 L C -0.940 175.926 176.870 -0.007 0.000 0.997 57 L CA -0.084 54.754 54.840 -0.004 0.000 0.838 57 L CB 1.100 43.155 42.059 -0.008 0.000 1.224 57 L HN 0.662 nan 8.230 nan 0.000 0.416 58 D N 4.476 124.872 120.400 -0.007 0.000 2.708 58 D HA -0.229 4.411 4.640 -0.000 0.000 0.236 58 D C 1.112 177.408 176.300 -0.007 0.000 1.146 58 D CA 1.170 55.166 54.000 -0.008 0.000 0.662 58 D CB -0.900 39.894 40.800 -0.010 0.000 1.059 58 D HN 1.163 nan 8.370 nan 0.000 0.428 59 G N -0.402 108.395 108.800 -0.005 0.000 2.267 59 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.257 59 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.257 59 G C 0.261 175.158 174.900 -0.006 0.000 0.998 59 G CA 0.744 45.841 45.100 -0.005 0.000 0.620 59 G HN 0.448 nan 8.290 nan 0.000 0.529 60 K N 2.107 122.502 120.400 -0.008 0.000 2.211 60 K HA 0.419 4.739 4.320 -0.000 0.000 0.275 60 K C -2.595 173.999 176.600 -0.010 0.000 1.024 60 K CA -1.785 54.495 56.287 -0.012 0.000 0.887 60 K CB 2.218 34.708 32.500 -0.016 0.000 1.084 60 K HN 0.150 nan 8.250 nan 0.000 0.463 61 P HA 0.054 nan 4.420 nan 0.000 0.268 61 P C -0.501 176.791 177.300 -0.013 0.000 1.204 61 P CA -0.206 62.890 63.100 -0.007 0.000 0.768 61 P CB 0.781 32.475 31.700 -0.010 0.000 0.842 62 V N 4.574 124.487 119.914 -0.003 0.000 2.789 62 V HA 0.340 4.460 4.120 -0.000 0.000 0.311 62 V C 0.234 176.334 176.094 0.011 0.000 1.073 62 V CA -0.816 61.479 62.300 -0.009 0.000 0.921 62 V CB 2.412 34.230 31.823 -0.008 0.000 1.009 62 V HN 0.403 nan 8.190 nan 0.000 0.426 63 I N 4.022 124.590 120.570 -0.003 0.000 2.385 63 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 63 I C -0.218 175.927 176.117 0.047 0.000 0.988 63 I CA -0.381 60.936 61.300 0.027 0.000 1.265 63 I CB 1.872 39.874 38.000 0.003 0.000 1.388 63 I HN 0.292 nan 8.210 nan 0.000 0.480 64 V N 5.681 125.655 119.914 0.100 0.000 2.409 64 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 64 V C -0.344 175.837 176.094 0.145 0.000 1.020 64 V CA -0.518 61.844 62.300 0.103 0.000 0.848 64 V CB 1.971 33.845 31.823 0.084 0.000 0.990 64 V HN 0.893 nan 8.190 nan 0.000 0.430 65 C N 4.946 124.328 119.300 0.136 0.000 2.551 65 C HA 0.709 5.169 4.460 -0.000 0.000 0.332 65 C C 0.444 175.539 174.990 0.176 0.000 1.139 65 C CA -0.353 58.769 59.018 0.173 0.000 1.328 65 C CB 1.148 28.990 27.740 0.170 0.000 1.903 65 C HN 1.051 nan 8.230 nan 0.000 0.459 66 S N 3.376 119.189 115.700 0.189 0.000 2.565 66 S HA 0.386 4.856 4.470 -0.000 0.000 0.276 66 S C 0.934 175.680 174.600 0.244 0.000 1.326 66 S CA 0.373 58.669 58.200 0.159 0.000 1.045 66 S CB 1.379 64.638 63.200 0.099 0.000 0.918 66 S HN 1.036 nan 8.310 nan 0.000 0.505 67 T N -0.681 113.978 114.554 0.175 0.000 3.040 67 T HA 0.515 4.865 4.350 -0.000 0.000 0.252 67 T C 1.199 175.949 174.700 0.083 0.000 1.064 67 T CA 0.276 62.508 62.100 0.219 0.000 1.110 67 T CB -0.940 68.008 68.868 0.133 0.000 0.921 67 T HN 1.955 nan 8.240 nan 0.000 0.480 68 G N 1.365 110.159 108.800 -0.011 0.000 2.795 68 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.664 68 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.664 68 G C -0.627 174.254 174.900 -0.032 0.000 1.381 68 G CA -0.615 44.438 45.100 -0.079 0.000 0.853 68 G HN 0.626 nan 8.290 nan 0.000 0.545 69 I N 2.207 122.751 120.570 -0.043 0.000 2.533 69 I HA 0.473 4.643 4.170 -0.000 0.000 0.284 69 I C 1.205 177.315 176.117 -0.012 0.000 1.109 69 I CA 1.513 62.801 61.300 -0.021 0.000 1.412 69 I CB 0.408 38.390 38.000 -0.029 0.000 1.396 69 I HN 2.008 nan 8.210 nan 0.000 0.543 70 G N 4.023 112.824 108.800 0.001 0.000 2.629 70 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 70 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 70 G C 0.525 175.427 174.900 0.004 0.000 1.232 70 G CA -0.483 44.618 45.100 0.002 0.000 0.803 70 G HN 0.906 nan 8.290 nan 0.000 0.638 71 G N 0.363 109.162 108.800 -0.001 0.000 2.418 71 G HA2 0.080 4.040 3.960 -0.000 0.000 0.217 71 G HA3 0.080 4.040 3.960 -0.000 0.000 0.217 71 G C 0.163 175.066 174.900 0.005 0.000 1.158 71 G CA 2.079 47.177 45.100 -0.004 0.000 0.771 71 G HN 0.694 nan 8.290 nan 0.000 0.545 72 P HA -0.160 nan 4.420 nan 0.000 0.215 72 P C 2.442 179.768 177.300 0.043 0.000 1.163 72 P CA 2.546 65.647 63.100 0.000 0.000 0.894 72 P CB -0.252 31.441 31.700 -0.011 0.000 0.791 73 S N -2.522 113.217 115.700 0.064 0.000 2.436 73 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 73 S C 1.928 176.662 174.600 0.224 0.000 1.014 73 S CA 1.503 59.809 58.200 0.176 0.000 0.950 73 S CB -1.817 61.434 63.200 0.084 0.000 0.784 73 S HN 0.079 nan 8.310 nan 0.000 0.504 74 T N 3.133 117.750 114.554 0.106 0.000 2.746 74 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 74 T C 2.333 177.029 174.700 -0.008 0.000 1.039 74 T CA 1.853 63.985 62.100 0.054 0.000 1.142 74 T CB -0.692 68.175 68.868 -0.002 0.000 0.866 74 T HN 0.792 nan 8.240 nan 0.000 0.444 75 S N 1.236 116.940 115.700 0.007 0.000 2.382 75 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 75 S C 2.077 176.694 174.600 0.028 0.000 1.027 75 S CA 0.823 59.037 58.200 0.022 0.000 0.991 75 S CB -0.749 62.569 63.200 0.195 0.000 0.823 75 S HN 0.503 nan 8.310 nan 0.000 0.469 76 I N 2.241 122.820 120.570 0.014 0.000 2.202 76 I HA -0.115 4.055 4.170 -0.000 0.000 0.242 76 I C 3.131 179.151 176.117 -0.161 0.000 1.091 76 I CA 1.154 62.408 61.300 -0.076 0.000 1.368 76 I CB -0.716 37.179 38.000 -0.175 0.000 1.058 76 I HN 0.434 nan 8.210 nan 0.000 0.410 77 A N 0.408 123.136 122.820 -0.154 0.000 1.877 77 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 77 A C 2.423 179.985 177.584 -0.038 0.000 1.186 77 A CA 1.890 53.837 52.037 -0.150 0.000 0.620 77 A CB -1.006 18.036 19.000 0.071 0.000 0.822 77 A HN 0.241 nan 8.150 nan 0.000 0.443 78 V N 0.210 120.063 119.914 -0.100 0.000 2.307 78 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 78 V C 2.641 178.669 176.094 -0.109 0.000 1.045 78 V CA 2.444 64.576 62.300 -0.280 0.000 1.024 78 V CB -0.742 30.685 31.823 -0.659 0.000 0.651 78 V HN 0.783 nan 8.190 nan 0.000 0.449 79 E N 0.890 121.044 120.200 -0.076 0.000 2.077 79 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 79 E C 2.059 178.679 176.600 0.034 0.000 0.989 79 E CA 1.884 58.288 56.400 0.006 0.000 0.800 79 E CB -0.301 29.436 29.700 0.062 0.000 0.746 79 E HN 0.662 nan 8.360 nan 0.000 0.452 80 E N -0.271 119.934 120.200 0.007 0.000 2.152 80 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 80 E C 2.156 178.766 176.600 0.018 0.000 0.983 80 E CA 0.737 57.130 56.400 -0.011 0.000 0.818 80 E CB -0.051 29.617 29.700 -0.053 0.000 0.758 80 E HN 0.306 nan 8.360 nan 0.000 0.467 81 L N 0.418 121.691 121.223 0.083 0.000 2.093 81 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 81 L C 2.508 179.460 176.870 0.136 0.000 1.085 81 L CA 0.844 55.760 54.840 0.127 0.000 0.755 81 L CB -0.308 41.901 42.059 0.251 0.000 0.904 81 L HN 0.139 nan 8.230 nan 0.000 0.435 82 A N -0.609 122.347 122.820 0.227 0.000 1.933 82 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 82 A C 2.195 179.821 177.584 0.071 0.000 1.175 82 A CA 1.452 53.597 52.037 0.179 0.000 0.628 82 A CB -0.428 18.687 19.000 0.191 0.000 0.814 82 A HN 0.461 nan 8.150 nan 0.000 0.444 83 Q N -0.658 119.166 119.800 0.041 0.000 2.170 83 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 83 Q C 1.626 177.618 176.000 -0.014 0.000 0.976 83 Q CA 1.247 57.049 55.803 -0.002 0.000 0.858 83 Q CB -0.249 28.467 28.738 -0.037 0.000 0.907 83 Q HN 0.689 nan 8.270 nan 0.000 0.433 84 L N -1.437 119.781 121.223 -0.009 0.000 2.591 84 L HA 0.147 4.487 4.340 -0.000 0.000 0.228 84 L C 1.111 177.968 176.870 -0.021 0.000 1.133 84 L CA 0.495 55.323 54.840 -0.020 0.000 0.880 84 L CB 0.308 42.355 42.059 -0.020 0.000 1.033 84 L HN 0.396 nan 8.230 nan 0.000 0.450 85 G N -0.259 108.532 108.800 -0.015 0.000 2.192 85 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.193 85 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.193 85 G C 0.137 175.004 174.900 -0.055 0.000 0.999 85 G CA -0.749 44.335 45.100 -0.026 0.000 0.659 85 G HN 0.051 nan 8.290 nan 0.000 0.503 86 I N 1.295 121.816 120.570 -0.082 0.000 2.471 86 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 86 I C 1.274 177.273 176.117 -0.196 0.000 1.079 86 I CA 0.049 61.212 61.300 -0.229 0.000 1.398 86 I CB 1.091 38.838 38.000 -0.421 0.000 1.403 86 I HN 0.074 nan 8.210 nan 0.000 0.530 87 R N 3.048 123.425 120.500 -0.205 0.000 2.394 87 R HA 0.185 4.525 4.340 -0.000 0.000 0.220 87 R C -0.097 176.162 176.300 -0.067 0.000 0.887 87 R CA 0.279 56.341 56.100 -0.063 0.000 1.034 87 R CB 0.482 30.767 30.300 -0.025 0.000 1.179 87 R HN 0.507 nan 8.270 nan 0.000 0.561 88 T N 1.439 115.850 114.554 -0.239 0.000 2.812 88 T HA 0.564 4.914 4.350 -0.000 0.000 0.282 88 T C -0.888 173.610 174.700 -0.337 0.000 0.990 88 T CA -0.297 61.714 62.100 -0.148 0.000 0.960 88 T CB 1.187 70.002 68.868 -0.089 0.000 0.948 88 T HN -0.176 nan 8.240 nan 0.000 0.438 89 F N 2.470 122.414 119.950 -0.010 0.000 2.482 89 F HA 0.608 5.135 4.527 -0.000 0.000 0.331 89 F C -0.168 175.628 175.800 -0.008 0.000 1.115 89 F CA -1.113 56.882 58.000 -0.009 0.000 0.955 89 F CB 1.401 40.391 39.000 -0.017 0.000 1.136 89 F HN 0.216 nan 8.300 nan 0.000 0.452 90 L N 4.164 125.473 121.223 0.143 0.000 2.342 90 L HA 0.501 4.841 4.340 -0.000 0.000 0.276 90 L C -0.237 176.685 176.870 0.087 0.000 0.997 90 L CA -0.636 54.256 54.840 0.087 0.000 0.838 90 L CB 1.844 43.925 42.059 0.036 0.000 1.224 90 L HN 0.580 nan 8.230 nan 0.000 0.416 91 R N 4.167 124.713 120.500 0.076 0.000 2.297 91 R HA 0.486 4.826 4.340 -0.000 0.000 0.308 91 R C -0.951 175.373 176.300 0.040 0.000 1.029 91 R CA -0.434 55.701 56.100 0.059 0.000 0.929 91 R CB 1.261 31.588 30.300 0.046 0.000 1.046 91 R HN 0.495 nan 8.270 nan 0.000 0.461 92 I N 4.367 124.958 120.570 0.035 0.000 2.389 92 I HA 0.536 4.706 4.170 -0.000 0.000 0.288 92 I C -0.706 175.425 176.117 0.024 0.000 0.999 92 I CA -0.038 61.277 61.300 0.026 0.000 1.129 92 I CB 1.349 39.360 38.000 0.018 0.000 1.288 92 I HN 0.849 nan 8.210 nan 0.000 0.444 93 G N 4.803 113.617 108.800 0.023 0.000 2.949 93 G HA2 0.668 4.628 3.960 -0.000 0.000 0.285 93 G HA3 0.668 4.628 3.960 -0.000 0.000 0.285 93 G C -0.893 174.022 174.900 0.024 0.000 1.395 93 G CA -0.400 44.714 45.100 0.023 0.000 0.901 93 G HN 0.598 nan 8.290 nan 0.000 0.519 94 T N -2.775 111.796 114.554 0.028 0.000 2.945 94 T HA 0.752 5.101 4.350 -0.000 0.000 0.286 94 T C -0.285 174.438 174.700 0.039 0.000 1.025 94 T CA -0.636 61.483 62.100 0.032 0.000 1.039 94 T CB 2.026 70.916 68.868 0.036 0.000 1.068 94 T HN 0.833 nan 8.240 nan 0.000 0.497 95 T N -0.626 113.949 114.554 0.036 0.000 2.840 95 T HA 0.629 4.979 4.350 -0.000 0.000 0.317 95 T C -0.715 173.999 174.700 0.025 0.000 1.401 95 T CA -0.464 61.655 62.100 0.032 0.000 1.028 95 T CB 1.326 70.203 68.868 0.015 0.000 1.317 95 T HN 1.151 nan 8.240 nan 0.000 0.495 96 G N 1.637 110.452 108.800 0.024 0.000 2.384 96 G HA2 0.649 4.609 3.960 -0.000 0.000 0.316 96 G HA3 0.649 4.609 3.960 -0.000 0.000 0.316 96 G C -0.021 174.881 174.900 0.004 0.000 1.160 96 G CA -0.193 44.917 45.100 0.016 0.000 0.936 96 G HN 0.966 nan 8.290 nan 0.000 0.455 97 A N 2.188 124.989 122.820 -0.032 0.000 2.371 97 A HA 0.567 4.887 4.320 -0.000 0.000 0.257 97 A C 1.052 178.591 177.584 -0.075 0.000 1.089 97 A CA -0.449 51.538 52.037 -0.084 0.000 0.794 97 A CB 0.283 19.211 19.000 -0.121 0.000 1.029 97 A HN 1.246 nan 8.150 nan 0.000 0.488 98 I N -2.091 118.409 120.570 -0.117 0.000 4.154 98 I HA 0.241 4.411 4.170 -0.000 0.000 0.334 98 I C -0.071 175.997 176.117 -0.082 0.000 1.371 98 I CA -0.309 60.944 61.300 -0.078 0.000 1.110 98 I CB 0.188 38.126 38.000 -0.103 0.000 1.085 98 I HN 0.332 nan 8.210 nan 0.000 0.398 99 Q N 2.097 121.805 119.800 -0.152 0.000 2.256 99 Q HA 0.371 4.711 4.340 -0.000 0.000 0.257 99 Q C -1.926 173.962 176.000 -0.188 0.000 0.936 99 Q CA -1.875 53.829 55.803 -0.165 0.000 0.903 99 Q CB 1.925 30.482 28.738 -0.301 0.000 1.263 99 Q HN -0.016 nan 8.270 nan 0.000 0.440 100 P HA -0.146 nan 4.420 nan 0.000 0.220 100 P C 0.680 177.964 177.300 -0.026 0.000 1.148 100 P CA 1.436 64.523 63.100 -0.022 0.000 0.803 100 P CB 0.102 31.825 31.700 0.038 0.000 0.782 101 H N -2.391 116.639 119.070 -0.066 0.000 2.548 101 H HA 0.213 4.769 4.556 -0.000 0.000 0.268 101 H C 0.538 175.802 175.328 -0.106 0.000 0.975 101 H CA -0.155 55.857 56.048 -0.061 0.000 1.195 101 H CB -0.898 28.838 29.762 -0.044 0.000 1.397 101 H HN 0.047 nan 8.280 nan 0.000 0.572 102 I N 2.638 122.866 120.570 -0.571 0.000 2.325 102 I HA 0.106 4.276 4.170 -0.000 0.000 0.291 102 I C -0.295 175.719 176.117 -0.171 0.000 1.019 102 I CA -0.589 60.430 61.300 -0.468 0.000 1.302 102 I CB 0.719 38.331 38.000 -0.646 0.000 1.401 102 I HN 0.298 nan 8.210 nan 0.000 0.485 103 N N 4.929 123.603 118.700 -0.044 0.000 2.482 103 N HA 0.334 5.074 4.740 -0.000 0.000 0.279 103 N C -0.502 174.997 175.510 -0.019 0.000 1.182 103 N CA -0.621 52.417 53.050 -0.020 0.000 0.969 103 N CB 1.678 40.171 38.487 0.009 0.000 1.201 103 N HN 0.153 nan 8.380 nan 0.000 0.523 104 V N 0.746 120.648 119.914 -0.019 0.000 2.540 104 V HA 0.273 4.393 4.120 -0.000 0.000 0.297 104 V C 1.444 177.520 176.094 -0.029 0.000 1.024 104 V CA 1.409 63.698 62.300 -0.019 0.000 1.105 104 V CB 0.114 31.930 31.823 -0.012 0.000 0.938 104 V HN 1.047 nan 8.190 nan 0.000 0.482 105 G N 3.994 112.770 108.800 -0.040 0.000 2.238 105 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 105 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 105 G C -0.058 174.775 174.900 -0.113 0.000 0.996 105 G CA -0.068 44.980 45.100 -0.086 0.000 0.632 105 G HN 0.655 nan 8.290 nan 0.000 0.503 106 D N 0.663 121.037 120.400 -0.043 0.000 2.382 106 D HA 0.469 5.109 4.640 -0.000 0.000 0.240 106 D C 0.934 177.239 176.300 0.008 0.000 1.146 106 D CA 0.652 54.651 54.000 -0.002 0.000 0.897 106 D CB 1.705 42.578 40.800 0.122 0.000 1.197 106 D HN 0.903 nan 8.370 nan 0.000 0.432 107 V N -0.636 119.288 119.914 0.017 0.000 2.547 107 V HA 0.618 4.738 4.120 -0.000 0.000 0.299 107 V C -0.313 175.816 176.094 0.059 0.000 1.040 107 V CA -0.887 61.434 62.300 0.034 0.000 0.913 107 V CB 1.275 33.122 31.823 0.041 0.000 0.992 107 V HN 0.302 nan 8.190 nan 0.000 0.449 108 L N 4.405 125.661 121.223 0.054 0.000 2.356 108 L HA 0.684 5.024 4.340 -0.000 0.000 0.277 108 L C -0.694 176.199 176.870 0.039 0.000 0.996 108 L CA -0.822 54.054 54.840 0.062 0.000 0.822 108 L CB 2.068 44.154 42.059 0.045 0.000 1.256 108 L HN 0.491 nan 8.230 nan 0.000 0.413 109 V N 1.469 121.407 119.914 0.040 0.000 2.394 109 V HA 0.323 4.443 4.120 -0.000 0.000 0.282 109 V C 0.304 176.415 176.094 0.028 0.000 1.031 109 V CA -0.379 61.938 62.300 0.028 0.000 0.881 109 V CB 1.638 33.473 31.823 0.021 0.000 0.982 109 V HN 0.735 nan 8.190 nan 0.000 0.451 110 T N 3.545 118.111 114.554 0.020 0.000 2.728 110 T HA 0.207 4.557 4.350 -0.000 0.000 0.296 110 T C 1.340 176.053 174.700 0.023 0.000 0.940 110 T CA 0.160 62.268 62.100 0.014 0.000 1.013 110 T CB 1.187 70.057 68.868 0.003 0.000 0.912 110 T HN 0.981 nan 8.240 nan 0.000 0.484 111 T N 1.119 115.689 114.554 0.027 0.000 2.851 111 T HA 0.424 4.774 4.350 -0.000 0.000 0.262 111 T C 0.779 175.497 174.700 0.029 0.000 1.043 111 T CA 0.326 62.449 62.100 0.039 0.000 1.140 111 T CB 0.137 69.031 68.868 0.044 0.000 0.872 111 T HN 0.731 nan 8.240 nan 0.000 0.446 112 A N -0.101 122.725 122.820 0.010 0.000 2.601 112 A HA 0.684 5.004 4.320 -0.000 0.000 0.291 112 A C -1.064 176.507 177.584 -0.023 0.000 1.075 112 A CA -0.842 51.196 52.037 0.001 0.000 0.671 112 A CB 1.350 20.350 19.000 -0.001 0.000 1.277 112 A HN 0.203 nan 8.150 nan 0.000 0.417 113 S N -0.269 115.415 115.700 -0.027 0.000 2.513 113 S HA 0.579 5.049 4.470 -0.000 0.000 0.299 113 S C -0.416 174.134 174.600 -0.084 0.000 1.087 113 S CA -0.531 57.633 58.200 -0.060 0.000 1.012 113 S CB 1.683 64.858 63.200 -0.042 0.000 1.044 113 S HN 0.870 nan 8.310 nan 0.000 0.485 114 V N 3.448 123.260 119.914 -0.170 0.000 2.479 114 V HA 0.167 4.287 4.120 -0.000 0.000 0.281 114 V C 0.631 176.642 176.094 -0.138 0.000 1.031 114 V CA 0.084 62.242 62.300 -0.236 0.000 1.038 114 V CB -0.079 31.396 31.823 -0.580 0.000 0.981 114 V HN 0.692 nan 8.190 nan 0.000 0.478 115 R N 5.337 125.809 120.500 -0.047 0.000 2.891 115 R HA 0.322 4.662 4.340 -0.000 0.000 0.248 115 R C 0.053 176.400 176.300 0.078 0.000 1.439 115 R CA -0.125 55.991 56.100 0.026 0.000 1.288 115 R CB 0.058 30.396 30.300 0.064 0.000 1.212 115 R HN 0.672 nan 8.270 nan 0.000 0.605 116 L N 2.285 123.561 121.223 0.088 0.000 2.912 116 L HA 0.160 4.500 4.340 -0.000 0.000 0.240 116 L C 0.156 177.123 176.870 0.160 0.000 1.262 116 L CA -0.268 54.697 54.840 0.209 0.000 1.058 116 L CB -0.688 41.541 42.059 0.283 0.000 1.383 116 L HN 0.498 nan 8.230 nan 0.000 0.512 117 D N -1.399 119.067 120.400 0.110 0.000 2.497 117 D HA 0.318 4.958 4.640 -0.000 0.000 0.243 117 D C 0.688 177.035 176.300 0.079 0.000 1.039 117 D CA -0.411 53.634 54.000 0.075 0.000 1.052 117 D CB 1.948 42.774 40.800 0.043 0.000 1.344 117 D HN -0.067 nan 8.370 nan 0.000 0.553 118 G N -0.921 107.906 108.800 0.044 0.000 2.673 118 G HA2 0.215 4.175 3.960 -0.000 0.000 0.208 118 G HA3 0.215 4.175 3.960 -0.000 0.000 0.208 118 G C 1.299 176.180 174.900 -0.031 0.000 1.128 118 G CA 0.599 45.724 45.100 0.042 0.000 0.805 118 G HN 0.617 nan 8.290 nan 0.000 0.526 119 A N 1.762 124.519 122.820 -0.106 0.000 1.972 119 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 119 A C 2.687 180.342 177.584 0.118 0.000 1.169 119 A CA 2.432 54.364 52.037 -0.175 0.000 0.635 119 A CB -0.709 18.258 19.000 -0.055 0.000 0.810 119 A HN 0.730 nan 8.150 nan 0.000 0.446 120 S N 0.250 116.040 115.700 0.149 0.000 2.400 120 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 120 S C 1.758 176.509 174.600 0.251 0.000 1.025 120 S CA 1.536 59.865 58.200 0.215 0.000 0.993 120 S CB -0.780 62.491 63.200 0.119 0.000 0.808 120 S HN 0.453 nan 8.310 nan 0.000 0.478 121 L N 0.788 122.141 121.223 0.216 0.000 2.362 121 L HA -0.020 4.320 4.340 -0.000 0.000 0.219 121 L C 2.376 179.357 176.870 0.186 0.000 1.134 121 L CA 1.174 56.133 54.840 0.198 0.000 0.807 121 L CB -0.719 41.454 42.059 0.190 0.000 0.927 121 L HN 0.506 nan 8.230 nan 0.000 0.447 122 H N -1.832 117.204 119.070 -0.057 0.000 2.547 122 H HA 0.011 4.567 4.556 -0.000 0.000 0.266 122 H C 1.268 176.270 175.328 -0.543 0.000 0.988 122 H CA 0.541 56.412 56.048 -0.294 0.000 1.147 122 H CB 0.377 29.903 29.762 -0.393 0.000 1.365 122 H HN 0.354 nan 8.280 nan 0.000 0.589 123 F N -0.304 119.676 119.950 0.049 0.000 2.667 123 F HA 0.428 4.955 4.527 -0.000 0.000 0.288 123 F C 0.854 176.578 175.800 -0.126 0.000 1.086 123 F CA -0.023 57.948 58.000 -0.047 0.000 1.297 123 F CB 1.017 39.972 39.000 -0.075 0.000 1.059 123 F HN -0.041 nan 8.300 nan 0.000 0.624 124 A N 0.438 123.294 122.820 0.060 0.000 2.574 124 A HA 0.630 4.950 4.320 -0.000 0.000 0.297 124 A C -2.801 174.814 177.584 0.051 0.000 1.062 124 A CA -1.460 50.542 52.037 -0.058 0.000 0.686 124 A CB 0.694 19.485 19.000 -0.349 0.000 1.285 124 A HN -0.179 nan 8.150 nan 0.000 0.403 125 P HA 0.105 nan 4.420 nan 0.000 0.270 125 P C 0.886 178.272 177.300 0.142 0.000 1.223 125 P CA -0.304 62.854 63.100 0.096 0.000 0.785 125 P CB 0.660 32.414 31.700 0.089 0.000 0.923 126 L N 1.839 123.133 121.223 0.118 0.000 2.081 126 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 126 L C 2.323 179.273 176.870 0.133 0.000 1.080 126 L CA 1.947 56.861 54.840 0.123 0.000 0.754 126 L CB -1.328 40.791 42.059 0.099 0.000 0.893 126 L HN 0.488 nan 8.230 nan 0.000 0.433 127 E N -1.233 119.042 120.200 0.126 0.000 2.265 127 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 127 E C 0.799 177.468 176.600 0.114 0.000 0.996 127 E CA 0.207 56.669 56.400 0.102 0.000 0.832 127 E CB -0.776 28.973 29.700 0.082 0.000 0.756 127 E HN 0.393 nan 8.360 nan 0.000 0.491 128 F N 4.258 124.230 119.950 0.038 0.000 2.495 128 F HA 0.181 4.708 4.527 -0.000 0.000 0.365 128 F C -1.944 173.875 175.800 0.031 0.000 1.090 128 F CA -2.593 55.429 58.000 0.036 0.000 1.235 128 F CB 0.622 39.649 39.000 0.045 0.000 1.119 128 F HN -0.143 nan 8.300 nan 0.000 0.562 129 P HA 0.133 nan 4.420 nan 0.000 0.276 129 P C -1.156 176.224 177.300 0.134 0.000 1.235 129 P CA -0.346 62.727 63.100 -0.046 0.000 0.772 129 P CB 1.114 32.705 31.700 -0.183 0.000 0.871 130 A N 4.106 126.995 122.820 0.115 0.000 3.063 130 A HA 0.239 4.559 4.320 -0.000 0.000 0.263 130 A C 0.305 177.928 177.584 0.064 0.000 1.736 130 A CA -0.311 51.790 52.037 0.108 0.000 1.408 130 A CB -0.953 18.084 19.000 0.062 0.000 1.108 130 A HN 0.470 nan 8.150 nan 0.000 0.621 131 V N 1.679 121.640 119.914 0.078 0.000 2.539 131 V HA 0.675 4.795 4.120 -0.000 0.000 0.292 131 V C 0.660 176.794 176.094 0.066 0.000 1.045 131 V CA -0.187 62.143 62.300 0.051 0.000 0.945 131 V CB 1.339 33.175 31.823 0.022 0.000 0.993 131 V HN 0.876 nan 8.190 nan 0.000 0.464 132 A N 4.272 127.127 122.820 0.059 0.000 2.332 132 A HA 0.390 4.710 4.320 -0.000 0.000 0.258 132 A C 0.058 177.696 177.584 0.090 0.000 1.087 132 A CA -0.264 51.812 52.037 0.064 0.000 0.802 132 A CB 0.177 19.208 19.000 0.052 0.000 1.042 132 A HN 1.023 nan 8.150 nan 0.000 0.489 133 D N 0.163 120.616 120.400 0.088 0.000 2.455 133 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 133 D C 0.711 177.088 176.300 0.129 0.000 1.138 133 D CA 0.141 54.206 54.000 0.109 0.000 0.877 133 D CB 0.125 40.975 40.800 0.084 0.000 1.187 133 D HN 0.417 nan 8.370 nan 0.000 0.451 134 F N 2.944 122.907 119.950 0.021 0.000 2.134 134 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 134 F C 1.803 177.611 175.800 0.014 0.000 1.097 134 F CA 1.255 59.263 58.000 0.015 0.000 1.264 134 F CB 0.185 39.191 39.000 0.011 0.000 1.001 134 F HN 0.515 nan 8.300 nan 0.000 0.479 135 E N -0.437 119.661 120.200 -0.170 0.000 2.106 135 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 135 E C 2.308 178.793 176.600 -0.191 0.000 0.984 135 E CA 1.384 57.630 56.400 -0.256 0.000 0.806 135 E CB -0.396 29.255 29.700 -0.083 0.000 0.750 135 E HN 0.463 nan 8.360 nan 0.000 0.458 136 C N 0.427 119.672 119.300 -0.091 0.000 2.446 136 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 136 C C 2.864 177.811 174.990 -0.070 0.000 1.275 136 C CA 1.046 60.031 59.018 -0.055 0.000 1.727 136 C CB -0.881 26.859 27.740 -0.000 0.000 2.010 136 C HN 0.498 nan 8.230 nan 0.000 0.486 137 T N 0.612 115.121 114.554 -0.075 0.000 2.746 137 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 137 T C 1.805 176.432 174.700 -0.121 0.000 1.039 137 T CA 2.129 64.192 62.100 -0.061 0.000 1.142 137 T CB -0.533 68.336 68.868 0.001 0.000 0.866 137 T HN 0.584 nan 8.240 nan 0.000 0.444 138 T N 2.109 116.503 114.554 -0.267 0.000 2.684 138 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 138 T C 2.415 177.016 174.700 -0.166 0.000 1.036 138 T CA 1.276 63.201 62.100 -0.291 0.000 1.148 138 T CB -0.601 67.940 68.868 -0.545 0.000 0.863 138 T HN 0.442 nan 8.240 nan 0.000 0.436 139 A N 0.883 123.614 122.820 -0.148 0.000 1.933 139 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 139 A C 2.301 179.848 177.584 -0.062 0.000 1.175 139 A CA 1.179 53.161 52.037 -0.092 0.000 0.628 139 A CB -0.783 18.169 19.000 -0.079 0.000 0.814 139 A HN 0.473 nan 8.150 nan 0.000 0.444 140 L N -0.837 120.354 121.223 -0.055 0.000 2.072 140 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 140 L C 2.514 179.368 176.870 -0.026 0.000 1.079 140 L CA 0.855 55.677 54.840 -0.030 0.000 0.752 140 L CB -0.413 41.635 42.059 -0.018 0.000 0.906 140 L HN 0.236 nan 8.230 nan 0.000 0.436 141 V N -0.304 119.590 119.914 -0.034 0.000 2.358 141 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 141 V C 2.350 178.428 176.094 -0.027 0.000 1.047 141 V CA 1.786 64.071 62.300 -0.025 0.000 1.035 141 V CB -0.364 31.445 31.823 -0.024 0.000 0.658 141 V HN 0.419 nan 8.190 nan 0.000 0.452 142 E N -0.101 120.076 120.200 -0.039 0.000 2.106 142 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 142 E C 2.294 178.877 176.600 -0.028 0.000 0.984 142 E CA 1.232 57.612 56.400 -0.034 0.000 0.806 142 E CB -0.308 29.366 29.700 -0.045 0.000 0.750 142 E HN 0.592 nan 8.360 nan 0.000 0.458 143 A N 0.989 123.792 122.820 -0.029 0.000 1.930 143 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 143 A C 2.320 179.895 177.584 -0.016 0.000 1.175 143 A CA 1.597 53.619 52.037 -0.024 0.000 0.627 143 A CB -0.571 18.414 19.000 -0.025 0.000 0.815 143 A HN 0.317 nan 8.150 nan 0.000 0.443 144 A N -0.469 122.345 122.820 -0.009 0.000 1.930 144 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 144 A C 2.355 179.940 177.584 0.003 0.000 1.175 144 A CA 2.515 54.555 52.037 0.005 0.000 0.627 144 A CB -0.786 18.218 19.000 0.005 0.000 0.815 144 A HN 0.671 nan 8.150 nan 0.000 0.443 145 K N -0.605 119.789 120.400 -0.008 0.000 2.217 145 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 145 K C 2.287 178.882 176.600 -0.009 0.000 1.051 145 K CA 1.734 58.016 56.287 -0.009 0.000 0.952 145 K CB -1.100 31.392 32.500 -0.013 0.000 0.736 145 K HN 0.472 nan 8.250 nan 0.000 0.453 146 S N 0.487 116.179 115.700 -0.013 0.000 2.368 146 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 146 S C 1.970 176.560 174.600 -0.018 0.000 1.029 146 S CA 1.471 59.661 58.200 -0.016 0.000 0.988 146 S CB -0.369 62.818 63.200 -0.022 0.000 0.838 146 S HN 0.716 nan 8.310 nan 0.000 0.462 147 I N -1.523 119.035 120.570 -0.019 0.000 3.728 147 I HA 0.428 4.598 4.170 -0.000 0.000 0.307 147 I C 0.998 177.116 176.117 0.002 0.000 1.276 147 I CA 0.650 61.932 61.300 -0.030 0.000 1.285 147 I CB -0.193 37.762 38.000 -0.075 0.000 1.038 147 I HN 0.315 nan 8.210 nan 0.000 0.445 148 G N 1.550 110.362 108.800 0.020 0.000 2.341 148 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.278 148 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.278 148 G C 0.091 175.035 174.900 0.073 0.000 1.111 148 G CA -0.001 45.118 45.100 0.033 0.000 0.982 148 G HN 0.953 nan 8.290 nan 0.000 0.502 149 A N -0.149 122.724 122.820 0.089 0.000 2.294 149 A HA 0.879 5.198 4.320 -0.000 0.000 0.330 149 A C 0.721 178.300 177.584 -0.009 0.000 1.133 149 A CA 0.226 52.324 52.037 0.102 0.000 0.836 149 A CB 0.864 19.978 19.000 0.191 0.000 1.190 149 A HN 0.885 nan 8.150 nan 0.000 0.492 150 T N 2.732 117.252 114.554 -0.057 0.000 2.750 150 T HA 0.394 4.744 4.350 -0.000 0.000 0.286 150 T C 0.012 174.602 174.700 -0.183 0.000 0.911 150 T CA 0.562 62.593 62.100 -0.116 0.000 1.130 150 T CB -0.399 68.420 68.868 -0.082 0.000 0.873 150 T HN 0.608 nan 8.240 nan 0.000 0.536 151 T N 4.540 118.938 114.554 -0.262 0.000 2.856 151 T HA 0.412 4.762 4.350 -0.000 0.000 0.283 151 T C -0.502 173.937 174.700 -0.434 0.000 1.008 151 T CA -0.835 61.126 62.100 -0.232 0.000 0.997 151 T CB 0.992 69.805 68.868 -0.093 0.000 0.992 151 T HN 0.533 nan 8.240 nan 0.000 0.454 152 H N 0.924 120.005 119.070 0.019 0.000 2.529 152 H HA 0.538 5.094 4.556 -0.000 0.000 0.348 152 H C -0.941 174.401 175.328 0.023 0.000 1.079 152 H CA -0.577 55.491 56.048 0.033 0.000 1.198 152 H CB 1.813 31.596 29.762 0.034 0.000 1.521 152 H HN 0.292 nan 8.280 nan 0.000 0.514 153 V N 2.023 122.017 119.914 0.133 0.000 2.459 153 V HA 0.757 4.877 4.120 -0.000 0.000 0.295 153 V C 0.624 176.766 176.094 0.080 0.000 1.029 153 V CA -0.265 62.085 62.300 0.082 0.000 0.874 153 V CB 1.286 33.144 31.823 0.057 0.000 0.985 153 V HN 1.098 nan 8.190 nan 0.000 0.438 154 G N 2.895 111.728 108.800 0.054 0.000 2.399 154 G HA2 0.384 4.344 3.960 -0.000 0.000 0.256 154 G HA3 0.384 4.344 3.960 -0.000 0.000 0.256 154 G C -1.408 173.497 174.900 0.009 0.000 1.236 154 G CA -0.392 44.730 45.100 0.037 0.000 0.914 154 G HN 0.560 nan 8.290 nan 0.000 0.482 155 V N 0.794 120.702 119.914 -0.009 0.000 2.567 155 V HA 0.643 4.763 4.120 -0.000 0.000 0.289 155 V C 0.310 176.356 176.094 -0.081 0.000 1.049 155 V CA -0.104 62.170 62.300 -0.042 0.000 0.969 155 V CB 1.324 33.119 31.823 -0.047 0.000 0.995 155 V HN 0.766 nan 8.190 nan 0.000 0.471 156 T N 3.436 117.930 114.554 -0.101 0.000 2.856 156 T HA 0.643 4.993 4.350 -0.000 0.000 0.283 156 T C -0.047 174.533 174.700 -0.200 0.000 1.008 156 T CA -0.280 61.740 62.100 -0.133 0.000 0.997 156 T CB 1.627 70.449 68.868 -0.077 0.000 0.992 156 T HN 0.921 nan 8.240 nan 0.000 0.454 157 A N 2.306 124.956 122.820 -0.283 0.000 2.269 157 A HA 0.600 4.920 4.320 -0.000 0.000 0.302 157 A C 0.384 177.923 177.584 -0.074 0.000 1.266 157 A CA -0.430 51.413 52.037 -0.323 0.000 0.894 157 A CB 0.314 18.968 19.000 -0.577 0.000 1.147 157 A HN 0.628 nan 8.150 nan 0.000 0.537 158 S N 2.211 117.874 115.700 -0.061 0.000 2.461 158 S HA 0.504 4.974 4.470 -0.000 0.000 0.322 158 S C -0.031 174.584 174.600 0.025 0.000 1.063 158 S CA -0.325 57.874 58.200 -0.001 0.000 1.120 158 S CB 0.314 63.505 63.200 -0.015 0.000 0.968 158 S HN 0.916 nan 8.310 nan 0.000 0.467 159 S N 3.191 118.908 115.700 0.028 0.000 2.509 159 S HA 0.357 4.827 4.470 -0.000 0.000 0.297 159 S C 0.480 175.064 174.600 -0.027 0.000 1.118 159 S CA -0.608 57.586 58.200 -0.009 0.000 1.074 159 S CB 1.220 64.354 63.200 -0.110 0.000 1.038 159 S HN 0.719 nan 8.310 nan 0.000 0.498 160 D N 1.789 122.175 120.400 -0.022 0.000 2.347 160 D HA 0.108 4.748 4.640 -0.000 0.000 0.215 160 D C 0.720 176.999 176.300 -0.034 0.000 0.976 160 D CA 0.828 54.819 54.000 -0.015 0.000 0.884 160 D CB 0.211 41.017 40.800 0.010 0.000 0.915 160 D HN 0.712 nan 8.370 nan 0.000 0.526 161 T N -3.976 110.524 114.554 -0.090 0.000 2.916 161 T HA 0.289 4.639 4.350 -0.000 0.000 0.292 161 T C 0.510 175.151 174.700 -0.098 0.000 1.055 161 T CA -0.871 61.191 62.100 -0.062 0.000 1.009 161 T CB 1.230 70.046 68.868 -0.086 0.000 1.118 161 T HN -0.127 nan 8.240 nan 0.000 0.497 162 F N -0.054 119.775 119.950 -0.202 0.000 2.335 162 F HA 0.201 4.728 4.527 -0.000 0.000 0.296 162 F C 1.057 176.543 175.800 -0.524 0.000 1.091 162 F CA 0.713 58.479 58.000 -0.390 0.000 1.399 162 F CB -0.043 38.658 39.000 -0.497 0.000 1.067 162 F HN 0.684 nan 8.300 nan 0.000 0.520 163 Y N 0.500 120.768 120.300 -0.052 0.000 2.296 163 Y HA 0.151 4.701 4.550 -0.000 0.000 0.271 163 Y C -0.482 175.255 175.900 -0.272 0.000 1.102 163 Y CA 0.412 58.438 58.100 -0.123 0.000 1.147 163 Y CB -1.941 36.521 38.460 0.004 0.000 1.070 163 Y HN -0.208 nan 8.280 nan 0.000 0.495 164 P HA -0.071 nan 4.420 nan 0.000 0.217 164 P C 1.499 178.541 177.300 -0.430 0.000 1.151 164 P CA 2.132 65.094 63.100 -0.229 0.000 0.828 164 P CB -0.194 31.417 31.700 -0.147 0.000 0.788 165 G N -0.124 108.311 108.800 -0.608 0.000 2.509 165 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 165 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 165 G C 1.338 175.865 174.900 -0.621 0.000 1.124 165 G CA 0.265 44.789 45.100 -0.961 0.000 0.776 165 G HN 0.365 nan 8.290 nan 0.000 0.547 166 Q N -0.505 118.888 119.800 -0.677 0.000 2.188 166 Q HA 0.208 4.548 4.340 -0.000 0.000 0.212 166 Q C -0.079 175.606 176.000 -0.524 0.000 0.846 166 Q CA -0.314 54.845 55.803 -1.073 0.000 0.989 166 Q CB 0.474 28.468 28.738 -1.241 0.000 1.114 166 Q HN 0.505 nan 8.270 nan 0.000 0.488 167 E N 1.569 121.589 120.200 -0.300 0.000 2.228 167 E HA -0.237 4.113 4.350 -0.000 0.000 0.213 167 E C -0.861 175.612 176.600 -0.212 0.000 1.282 167 E CA 0.251 56.529 56.400 -0.203 0.000 0.707 167 E CB -0.376 29.350 29.700 0.045 0.000 1.150 167 E HN 0.341 nan 8.360 nan 0.000 0.362 168 R N 0.166 120.516 120.500 -0.249 0.000 2.254 168 R HA 0.209 4.549 4.340 -0.000 0.000 0.318 168 R C 0.306 176.513 176.300 -0.155 0.000 1.031 168 R CA -0.171 55.880 56.100 -0.083 0.000 0.905 168 R CB 0.525 30.845 30.300 0.034 0.000 1.050 168 R HN 0.200 nan 8.270 nan 0.000 0.456 169 Y N -0.370 119.970 120.300 0.067 0.000 2.458 169 Y HA 0.044 4.594 4.550 -0.000 0.000 0.254 169 Y C 0.651 176.581 175.900 0.050 0.000 1.120 169 Y CA -0.110 58.020 58.100 0.050 0.000 1.282 169 Y CB 0.506 38.985 38.460 0.032 0.000 1.109 169 Y HN 0.509 nan 8.280 nan 0.000 0.526 170 D N 1.547 122.065 120.400 0.198 0.000 2.671 170 D HA 0.083 4.723 4.640 -0.000 0.000 0.228 170 D C 0.053 176.410 176.300 0.095 0.000 1.102 170 D CA 0.247 54.332 54.000 0.141 0.000 1.044 170 D CB -0.231 40.658 40.800 0.147 0.000 1.113 170 D HN 0.254 nan 8.370 nan 0.000 0.480 171 T N -2.679 111.902 114.554 0.044 0.000 2.831 171 T HA 0.169 4.519 4.350 -0.000 0.000 0.287 171 T C 0.959 175.662 174.700 0.006 0.000 1.070 171 T CA -0.839 61.237 62.100 -0.039 0.000 1.010 171 T CB 0.512 69.332 68.868 -0.081 0.000 1.264 171 T HN 0.128 nan 8.240 nan 0.000 0.532 172 Y N 1.453 121.685 120.300 -0.113 0.000 2.097 172 Y HA -0.150 4.400 4.550 -0.000 0.000 0.282 172 Y C 2.791 178.668 175.900 -0.037 0.000 1.152 172 Y CA 2.691 60.748 58.100 -0.071 0.000 1.136 172 Y CB -0.357 38.051 38.460 -0.085 0.000 0.975 172 Y HN 0.744 nan 8.280 nan 0.000 0.498 173 S N -0.913 114.708 115.700 -0.132 0.000 2.414 173 S HA 0.100 4.570 4.470 -0.000 0.000 0.227 173 S C 1.851 176.390 174.600 -0.101 0.000 1.022 173 S CA 0.699 58.789 58.200 -0.183 0.000 0.958 173 S CB -0.635 62.548 63.200 -0.029 0.000 0.797 173 S HN 1.030 nan 8.310 nan 0.000 0.493 174 G N 2.146 110.929 108.800 -0.028 0.000 2.153 174 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 174 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 174 G C 0.003 174.992 174.900 0.148 0.000 0.994 174 G CA 0.413 45.546 45.100 0.055 0.000 0.698 174 G HN 1.027 nan 8.290 nan 0.000 0.521 175 R N -1.640 118.912 120.500 0.087 0.000 2.808 175 R HA 0.815 5.155 4.340 -0.000 0.000 0.272 175 R C -1.391 174.909 176.300 -0.001 0.000 0.995 175 R CA -0.963 55.211 56.100 0.124 0.000 0.917 175 R CB 2.013 32.367 30.300 0.091 0.000 1.217 175 R HN 0.292 nan 8.270 nan 0.000 0.471 176 V N 2.042 121.967 119.914 0.018 0.000 2.588 176 V HA 0.253 4.373 4.120 -0.000 0.000 0.304 176 V C 0.107 176.255 176.094 0.091 0.000 1.042 176 V CA -1.035 61.239 62.300 -0.043 0.000 0.877 176 V CB 1.799 33.480 31.823 -0.236 0.000 0.996 176 V HN 0.662 nan 8.190 nan 0.000 0.425 177 V N 5.762 125.750 119.914 0.123 0.000 2.928 177 V HA 0.017 4.137 4.120 -0.000 0.000 0.307 177 V C 1.902 178.103 176.094 0.178 0.000 1.105 177 V CA 0.714 63.110 62.300 0.160 0.000 1.223 177 V CB 0.795 32.737 31.823 0.199 0.000 0.930 177 V HN 0.969 nan 8.190 nan 0.000 0.499 178 R N 3.110 123.688 120.500 0.130 0.000 2.134 178 R HA -0.271 4.069 4.340 -0.000 0.000 0.248 178 R C 1.968 178.310 176.300 0.069 0.000 1.143 178 R CA 2.774 58.929 56.100 0.092 0.000 0.957 178 R CB -0.607 29.734 30.300 0.067 0.000 0.867 178 R HN 1.000 nan 8.270 nan 0.000 0.441 179 H N -1.156 117.897 119.070 -0.027 0.000 2.426 179 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 179 H C 1.083 176.207 175.328 -0.339 0.000 1.107 179 H CA 2.326 58.254 56.048 -0.201 0.000 1.298 179 H CB -0.100 29.496 29.762 -0.278 0.000 1.377 179 H HN 0.241 nan 8.280 nan 0.000 0.519 180 F N -0.251 119.741 119.950 0.070 0.000 2.695 180 F HA 0.229 4.756 4.527 -0.000 0.000 0.303 180 F C 0.841 176.636 175.800 -0.008 0.000 1.091 180 F CA -0.265 57.749 58.000 0.023 0.000 1.300 180 F CB 0.389 39.439 39.000 0.083 0.000 1.071 180 F HN -0.172 nan 8.300 nan 0.000 0.578 181 K N 0.883 121.360 120.400 0.127 0.000 2.412 181 K HA 0.222 4.542 4.320 -0.000 0.000 0.284 181 K C 1.085 177.707 176.600 0.037 0.000 1.046 181 K CA 0.828 57.189 56.287 0.124 0.000 0.999 181 K CB 0.378 32.946 32.500 0.115 0.000 0.941 181 K HN 0.411 nan 8.250 nan 0.000 0.474 182 G N 2.230 111.071 108.800 0.068 0.000 2.148 182 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.254 182 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.254 182 G C 0.852 175.681 174.900 -0.117 0.000 0.981 182 G CA 0.897 45.989 45.100 -0.013 0.000 0.670 182 G HN 0.687 nan 8.290 nan 0.000 0.528 183 S N -0.798 114.833 115.700 -0.115 0.000 2.387 183 S HA 0.068 4.538 4.470 -0.000 0.000 0.226 183 S C 2.250 176.600 174.600 -0.416 0.000 1.026 183 S CA 1.547 59.530 58.200 -0.362 0.000 0.972 183 S CB -0.256 62.890 63.200 -0.091 0.000 0.814 183 S HN 0.590 nan 8.310 nan 0.000 0.477 184 M N 1.472 121.091 119.600 0.031 0.000 2.086 184 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 184 M C 2.413 178.742 176.300 0.048 0.000 1.067 184 M CA 2.014 57.439 55.300 0.208 0.000 1.116 184 M CB -0.279 32.500 32.600 0.298 0.000 1.348 184 M HN 0.467 nan 8.290 nan 0.000 0.407 185 E N -0.217 119.974 120.200 -0.014 0.000 2.118 185 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 185 E C 1.763 178.310 176.600 -0.088 0.000 0.992 185 E CA 1.694 58.074 56.400 -0.033 0.000 0.804 185 E CB 0.033 29.712 29.700 -0.035 0.000 0.741 185 E HN 0.538 nan 8.360 nan 0.000 0.458 186 E N -0.248 119.814 120.200 -0.230 0.000 2.047 186 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 186 E C 1.629 178.134 176.600 -0.157 0.000 0.987 186 E CA 1.685 57.901 56.400 -0.306 0.000 0.799 186 E CB -0.272 29.076 29.700 -0.586 0.000 0.752 186 E HN 0.387 nan 8.360 nan 0.000 0.449 187 W N 0.717 122.014 121.300 -0.004 0.000 2.358 187 W HA -0.148 4.512 4.660 -0.000 0.000 0.303 187 W C 2.544 179.029 176.519 -0.057 0.000 1.208 187 W CA 0.484 57.805 57.345 -0.041 0.000 1.274 187 W CB -0.230 29.178 29.460 -0.087 0.000 1.138 187 W HN 0.157 nan 8.180 nan 0.000 0.515 188 Q N 0.466 120.355 119.800 0.148 0.000 2.061 188 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 188 Q C 2.496 178.532 176.000 0.060 0.000 0.984 188 Q CA 1.922 57.768 55.803 0.071 0.000 0.846 188 Q CB -0.632 28.132 28.738 0.043 0.000 0.902 188 Q HN 0.339 nan 8.270 nan 0.000 0.421 189 A N 0.287 123.133 122.820 0.043 0.000 2.015 189 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 189 A C 1.821 179.434 177.584 0.048 0.000 1.163 189 A CA 1.092 53.147 52.037 0.030 0.000 0.646 189 A CB -0.301 18.700 19.000 0.002 0.000 0.806 189 A HN 0.310 nan 8.150 nan 0.000 0.448 190 M N -1.232 118.419 119.600 0.086 0.000 2.561 190 M HA 0.165 4.645 4.480 -0.000 0.000 0.238 190 M C 1.284 177.633 176.300 0.083 0.000 1.131 190 M CA 0.750 56.111 55.300 0.102 0.000 1.046 190 M CB 0.258 32.968 32.600 0.185 0.000 1.532 190 M HN 0.603 nan 8.290 nan 0.000 0.497 191 G N 0.664 109.506 108.800 0.071 0.000 2.143 191 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.249 191 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.249 191 G C 0.051 174.973 174.900 0.037 0.000 0.981 191 G CA -0.149 44.985 45.100 0.057 0.000 0.665 191 G HN 0.316 nan 8.290 nan 0.000 0.528 192 V N 1.670 121.604 119.914 0.032 0.000 2.585 192 V HA 0.200 4.320 4.120 -0.000 0.000 0.296 192 V C 1.855 177.899 176.094 -0.083 0.000 1.035 192 V CA 1.036 63.312 62.300 -0.041 0.000 1.084 192 V CB 1.196 32.975 31.823 -0.073 0.000 0.953 192 V HN 0.403 nan 8.190 nan 0.000 0.483 193 M N 3.228 122.763 119.600 -0.108 0.000 2.248 193 M HA 0.087 4.567 4.480 -0.000 0.000 0.265 193 M C 0.691 176.883 176.300 -0.180 0.000 1.079 193 M CA 1.150 56.371 55.300 -0.132 0.000 1.150 193 M CB -0.018 32.524 32.600 -0.097 0.000 1.366 193 M HN 0.950 nan 8.290 nan 0.000 0.433 194 N N -1.556 117.016 118.700 -0.213 0.000 2.927 194 N HA 0.184 4.924 4.740 -0.000 0.000 0.248 194 N C -1.973 173.370 175.510 -0.279 0.000 1.443 194 N CA -0.670 52.255 53.050 -0.208 0.000 0.870 194 N CB 1.200 39.626 38.487 -0.103 0.000 1.444 194 N HN 0.036 nan 8.380 nan 0.000 0.519 195 Y N -0.350 119.899 120.300 -0.085 0.000 2.352 195 Y HA 0.403 4.953 4.550 -0.000 0.000 0.339 195 Y C 0.216 176.058 175.900 -0.096 0.000 0.992 195 Y CA -0.422 57.613 58.100 -0.108 0.000 1.100 195 Y CB 1.654 40.028 38.460 -0.143 0.000 1.192 195 Y HN 0.744 nan 8.280 nan 0.000 0.458 196 E N 0.708 120.967 120.200 0.097 0.000 2.415 196 E HA 0.510 4.860 4.350 -0.000 0.000 0.255 196 E C -0.865 175.756 176.600 0.035 0.000 0.936 196 E CA -0.803 55.627 56.400 0.050 0.000 0.876 196 E CB 1.247 30.967 29.700 0.032 0.000 1.696 196 E HN 0.524 nan 8.360 nan 0.000 0.435 197 M N -0.670 118.947 119.600 0.028 0.000 2.268 197 M HA 0.322 4.802 4.480 -0.000 0.000 0.355 197 M C -0.089 176.218 176.300 0.012 0.000 0.938 197 M CA 0.256 55.568 55.300 0.020 0.000 1.025 197 M CB 0.716 33.336 32.600 0.033 0.000 1.773 197 M HN 0.526 nan 8.290 nan 0.000 0.613 198 E N -0.698 119.507 120.200 0.008 0.000 2.535 198 E HA 0.062 4.412 4.350 -0.000 0.000 0.216 198 E C 1.808 178.399 176.600 -0.014 0.000 0.845 198 E CA 0.624 57.023 56.400 -0.002 0.000 1.306 198 E CB 0.427 30.130 29.700 0.003 0.000 1.291 198 E HN 0.303 nan 8.360 nan 0.000 0.635 199 S N 0.994 116.688 115.700 -0.010 0.000 2.382 199 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 199 S C 2.232 176.819 174.600 -0.022 0.000 1.027 199 S CA 1.055 59.245 58.200 -0.016 0.000 0.991 199 S CB -0.335 62.859 63.200 -0.010 0.000 0.823 199 S HN 0.232 nan 8.310 nan 0.000 0.469 200 A N 1.768 124.579 122.820 -0.014 0.000 1.908 200 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 200 A C 2.457 180.034 177.584 -0.011 0.000 1.181 200 A CA 2.215 54.249 52.037 -0.004 0.000 0.627 200 A CB -1.721 17.284 19.000 0.008 0.000 0.818 200 A HN 0.580 nan 8.150 nan 0.000 0.445 201 T N -0.031 114.508 114.554 -0.026 0.000 2.701 201 T HA -0.126 4.224 4.350 -0.000 0.000 0.263 201 T C 1.893 176.498 174.700 -0.159 0.000 1.040 201 T CA 1.514 63.578 62.100 -0.060 0.000 1.147 201 T CB -0.460 68.383 68.868 -0.042 0.000 0.865 201 T HN 0.361 nan 8.240 nan 0.000 0.426 202 L N 0.989 122.126 121.223 -0.143 0.000 1.989 202 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 202 L C 2.232 178.995 176.870 -0.179 0.000 1.071 202 L CA 1.736 56.458 54.840 -0.197 0.000 0.749 202 L CB -0.598 41.385 42.059 -0.128 0.000 0.890 202 L HN 0.248 nan 8.230 nan 0.000 0.431 203 L N -1.360 119.810 121.223 -0.089 0.000 2.056 203 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 203 L C 2.394 179.250 176.870 -0.025 0.000 1.078 203 L CA 1.643 56.461 54.840 -0.036 0.000 0.749 203 L CB -1.194 40.869 42.059 0.007 0.000 0.901 203 L HN 0.310 nan 8.230 nan 0.000 0.433 204 T N 0.707 115.241 114.554 -0.035 0.000 2.708 204 T HA -0.215 4.135 4.350 -0.000 0.000 0.266 204 T C 1.869 176.466 174.700 -0.172 0.000 1.037 204 T CA 1.940 64.030 62.100 -0.016 0.000 1.146 204 T CB -0.248 68.638 68.868 0.029 0.000 0.865 204 T HN 0.447 nan 8.240 nan 0.000 0.435 205 M N 0.143 119.515 119.600 -0.381 0.000 2.296 205 M HA -0.008 4.472 4.480 -0.000 0.000 0.265 205 M C 2.175 178.218 176.300 -0.428 0.000 1.064 205 M CA 1.464 56.325 55.300 -0.732 0.000 1.109 205 M CB -0.989 30.702 32.600 -1.514 0.000 1.396 205 M HN 0.189 nan 8.290 nan 0.000 0.430 206 C N 1.256 120.386 119.300 -0.285 0.000 2.500 206 C HA 0.215 4.675 4.460 -0.000 0.000 0.279 206 C C 3.244 178.210 174.990 -0.040 0.000 1.288 206 C CA 0.938 59.866 59.018 -0.149 0.000 1.710 206 C CB -1.009 26.670 27.740 -0.102 0.000 2.052 206 C HN 0.757 nan 8.230 nan 0.000 0.488 207 A N 0.978 123.803 122.820 0.007 0.000 2.067 207 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 207 A C 2.095 179.745 177.584 0.110 0.000 1.158 207 A CA 1.959 54.067 52.037 0.117 0.000 0.661 207 A CB -0.527 18.614 19.000 0.235 0.000 0.801 207 A HN 0.704 nan 8.150 nan 0.000 0.452 208 S N -1.936 113.716 115.700 -0.079 0.000 2.556 208 S HA 0.188 4.658 4.470 -0.000 0.000 0.216 208 S C 0.899 175.450 174.600 -0.081 0.000 0.970 208 S CA 0.162 58.233 58.200 -0.216 0.000 0.912 208 S CB 0.110 62.990 63.200 -0.533 0.000 0.790 208 S HN 0.619 nan 8.310 nan 0.000 0.504 209 Q N 0.271 120.050 119.800 -0.035 0.000 2.086 209 Q HA 0.345 4.685 4.340 -0.000 0.000 0.220 209 Q C 0.647 176.663 176.000 0.026 0.000 0.792 209 Q CA 0.069 55.871 55.803 -0.000 0.000 1.062 209 Q CB 1.100 29.832 28.738 -0.010 0.000 1.198 209 Q HN 0.635 nan 8.270 nan 0.000 0.466 210 G N 1.485 110.309 108.800 0.040 0.000 2.176 210 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 210 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 210 G C -0.160 174.779 174.900 0.066 0.000 1.024 210 G CA 0.210 45.343 45.100 0.056 0.000 0.755 210 G HN 0.247 nan 8.290 nan 0.000 0.507 211 L N -0.435 120.831 121.223 0.071 0.000 2.325 211 L HA 0.628 4.968 4.340 -0.000 0.000 0.278 211 L C 0.978 177.920 176.870 0.121 0.000 1.023 211 L CA -1.112 53.798 54.840 0.118 0.000 0.811 211 L CB 1.406 43.566 42.059 0.167 0.000 1.249 211 L HN 0.048 nan 8.230 nan 0.000 0.431 212 R N 1.907 122.490 120.500 0.138 0.000 2.308 212 R HA 0.720 5.060 4.340 -0.000 0.000 0.305 212 R C -0.647 175.748 176.300 0.159 0.000 1.053 212 R CA -0.414 55.756 56.100 0.116 0.000 0.957 212 R CB 1.391 31.735 30.300 0.074 0.000 1.022 212 R HN 0.710 nan 8.270 nan 0.000 0.461 213 A N 1.633 124.523 122.820 0.116 0.000 2.449 213 A HA 0.768 5.088 4.320 -0.000 0.000 0.302 213 A C -0.635 176.993 177.584 0.073 0.000 1.048 213 A CA -0.654 51.452 52.037 0.115 0.000 0.708 213 A CB 2.119 21.159 19.000 0.066 0.000 1.274 213 A HN 0.760 nan 8.150 nan 0.000 0.410 214 G N -0.003 108.838 108.800 0.069 0.000 2.563 214 G HA2 0.664 4.624 3.960 -0.000 0.000 0.302 214 G HA3 0.664 4.624 3.960 -0.000 0.000 0.302 214 G C -1.169 173.754 174.900 0.039 0.000 1.301 214 G CA -0.567 44.559 45.100 0.042 0.000 0.965 214 G HN 0.998 nan 8.290 nan 0.000 0.480 215 M N 2.041 121.657 119.600 0.027 0.000 2.213 215 M HA 0.691 5.171 4.480 -0.000 0.000 0.286 215 M C -1.808 174.504 176.300 0.020 0.000 1.008 215 M CA -0.910 54.404 55.300 0.023 0.000 0.937 215 M CB 1.820 34.430 32.600 0.017 0.000 1.600 215 M HN 0.633 nan 8.290 nan 0.000 0.450 216 V N 4.098 124.025 119.914 0.021 0.000 2.925 216 V HA 1.044 5.164 4.120 -0.000 0.000 0.311 216 V C -1.621 174.486 176.094 0.023 0.000 1.104 216 V CA 0.069 62.382 62.300 0.021 0.000 0.954 216 V CB 2.020 33.855 31.823 0.020 0.000 1.022 216 V HN 1.177 nan 8.190 nan 0.000 0.427 217 A N 3.623 126.457 122.820 0.024 0.000 2.549 217 A HA 0.890 5.210 4.320 -0.000 0.000 0.297 217 A C -0.283 177.317 177.584 0.026 0.000 1.061 217 A CA -0.116 51.935 52.037 0.024 0.000 0.690 217 A CB 1.856 20.867 19.000 0.019 0.000 1.287 217 A HN 1.544 nan 8.150 nan 0.000 0.402 218 G N 0.197 109.012 108.800 0.026 0.000 2.332 218 G HA2 0.522 4.482 3.960 -0.000 0.000 0.310 218 G HA3 0.522 4.482 3.960 -0.000 0.000 0.310 218 G C -0.472 174.436 174.900 0.013 0.000 1.123 218 G CA -0.344 44.769 45.100 0.021 0.000 0.873 218 G HN 0.922 nan 8.290 nan 0.000 0.460 219 V N 3.922 123.839 119.914 0.004 0.000 2.439 219 V HA 0.094 4.214 4.120 -0.000 0.000 0.271 219 V C 1.323 177.416 176.094 -0.002 0.000 1.040 219 V CA 0.102 62.401 62.300 -0.002 0.000 1.002 219 V CB 0.550 32.366 31.823 -0.013 0.000 1.000 219 V HN 0.781 nan 8.190 nan 0.000 0.477 220 I N 3.065 123.640 120.570 0.008 0.000 4.057 220 I HA 0.506 4.676 4.170 -0.000 0.000 0.334 220 I C 0.163 176.290 176.117 0.015 0.000 1.308 220 I CA 0.337 61.645 61.300 0.013 0.000 1.125 220 I CB 0.939 38.952 38.000 0.023 0.000 1.034 220 I HN 0.385 nan 8.210 nan 0.000 0.401 221 V N 1.668 121.589 119.914 0.012 0.000 2.924 221 V HA 0.378 4.498 4.120 -0.000 0.000 0.300 221 V C -1.496 174.596 176.094 -0.002 0.000 1.227 221 V CA -0.627 61.681 62.300 0.012 0.000 0.954 221 V CB 2.333 34.173 31.823 0.028 0.000 1.055 221 V HN 0.357 nan 8.190 nan 0.000 0.429 222 N N 4.579 123.275 118.700 -0.006 0.000 2.408 222 N HA 0.361 5.101 4.740 -0.000 0.000 0.280 222 N C 0.745 176.256 175.510 0.001 0.000 1.002 222 N CA -0.589 52.451 53.050 -0.017 0.000 0.907 222 N CB 1.788 40.256 38.487 -0.031 0.000 1.161 222 N HN 0.532 nan 8.380 nan 0.000 0.488 223 R N 0.983 121.488 120.500 0.009 0.000 2.148 223 R HA -0.054 4.286 4.340 -0.000 0.000 0.227 223 R C 1.556 177.875 176.300 0.031 0.000 1.103 223 R CA 1.287 57.406 56.100 0.032 0.000 0.983 223 R CB -0.745 29.594 30.300 0.065 0.000 0.874 223 R HN 0.712 nan 8.270 nan 0.000 0.451 224 T N -2.783 111.780 114.554 0.016 0.000 3.088 224 T HA 0.037 4.387 4.350 -0.000 0.000 0.259 224 T C 1.635 176.342 174.700 0.012 0.000 1.122 224 T CA 0.543 62.652 62.100 0.015 0.000 1.095 224 T CB 0.303 69.175 68.868 0.007 0.000 0.930 224 T HN 0.193 nan 8.240 nan 0.000 0.508 225 Q N 0.208 120.014 119.800 0.009 0.000 2.462 225 Q HA 0.243 4.583 4.340 -0.000 0.000 0.224 225 Q C 0.967 176.976 176.000 0.015 0.000 0.911 225 Q CA 0.187 55.996 55.803 0.009 0.000 0.925 225 Q CB 0.488 29.227 28.738 0.003 0.000 1.063 225 Q HN 0.705 nan 8.270 nan 0.000 0.572 226 Q N -1.567 118.244 119.800 0.019 0.000 2.737 226 Q HA 0.244 4.584 4.340 -0.000 0.000 0.307 226 Q C -0.307 175.714 176.000 0.034 0.000 0.905 226 Q CA -0.499 55.319 55.803 0.026 0.000 0.753 226 Q CB 1.006 29.758 28.738 0.023 0.000 1.463 226 Q HN -0.164 nan 8.270 nan 0.000 0.455 227 E N 0.230 120.456 120.200 0.043 0.000 2.279 227 E HA 0.391 4.741 4.350 -0.000 0.000 0.199 227 E C 0.255 176.894 176.600 0.065 0.000 0.893 227 E CA 0.123 56.556 56.400 0.056 0.000 0.978 227 E CB 0.534 30.276 29.700 0.071 0.000 0.964 227 E HN 0.611 nan 8.360 nan 0.000 0.486 228 I N 4.095 124.700 120.570 0.059 0.000 2.396 228 I HA 0.125 4.295 4.170 -0.000 0.000 0.289 228 I C -2.118 174.026 176.117 0.044 0.000 1.056 228 I CA -1.723 59.611 61.300 0.058 0.000 1.365 228 I CB 0.847 38.877 38.000 0.050 0.000 1.407 228 I HN -0.111 nan 8.210 nan 0.000 0.509 229 P HA 0.051 nan 4.420 nan 0.000 0.275 229 P C -0.618 176.696 177.300 0.024 0.000 1.228 229 P CA -0.514 62.605 63.100 0.033 0.000 0.786 229 P CB 0.445 32.167 31.700 0.037 0.000 0.927 230 N N 1.548 120.258 118.700 0.018 0.000 2.470 230 N HA 0.069 4.809 4.740 -0.000 0.000 0.268 230 N C 0.939 176.455 175.510 0.011 0.000 1.136 230 N CA -0.042 53.016 53.050 0.013 0.000 0.961 230 N CB 1.014 39.507 38.487 0.010 0.000 1.067 230 N HN 0.353 nan 8.380 nan 0.000 0.468 231 A N 3.825 126.650 122.820 0.010 0.000 2.015 231 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 231 A C 1.913 179.501 177.584 0.005 0.000 1.163 231 A CA 1.252 53.293 52.037 0.007 0.000 0.646 231 A CB -0.319 18.684 19.000 0.005 0.000 0.806 231 A HN 0.911 nan 8.150 nan 0.000 0.448 232 E N 0.071 120.274 120.200 0.006 0.000 2.028 232 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 232 E C 2.059 178.663 176.600 0.007 0.000 0.984 232 E CA 1.862 58.266 56.400 0.006 0.000 0.800 232 E CB -0.239 29.465 29.700 0.006 0.000 0.758 232 E HN 0.651 nan 8.360 nan 0.000 0.448 233 T N -0.598 113.960 114.554 0.006 0.000 2.915 233 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 233 T C 1.935 176.638 174.700 0.005 0.000 1.071 233 T CA 0.994 63.096 62.100 0.003 0.000 1.132 233 T CB -0.111 68.756 68.868 -0.002 0.000 0.878 233 T HN 0.098 nan 8.240 nan 0.000 0.479 234 M N 1.181 120.785 119.600 0.007 0.000 2.067 234 M HA -0.048 4.432 4.480 -0.000 0.000 0.260 234 M C 2.198 178.504 176.300 0.011 0.000 1.069 234 M CA 1.782 57.088 55.300 0.009 0.000 1.117 234 M CB -0.502 32.103 32.600 0.009 0.000 1.334 234 M HN 0.231 nan 8.290 nan 0.000 0.407 235 K N -0.340 120.065 120.400 0.008 0.000 2.097 235 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 235 K C 2.042 178.653 176.600 0.018 0.000 1.049 235 K CA 1.826 58.117 56.287 0.008 0.000 0.933 235 K CB -0.125 32.377 32.500 0.003 0.000 0.717 235 K HN 0.388 nan 8.250 nan 0.000 0.442 236 Q N -0.100 119.715 119.800 0.025 0.000 2.083 236 Q HA -0.094 4.246 4.340 -0.000 0.000 0.198 236 Q C 1.695 177.741 176.000 0.076 0.000 0.969 236 Q CA 1.865 57.697 55.803 0.048 0.000 0.838 236 Q CB 0.149 28.911 28.738 0.040 0.000 0.900 236 Q HN 0.200 nan 8.270 nan 0.000 0.436 237 T N 0.291 114.870 114.554 0.041 0.000 2.777 237 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 237 T C 1.458 176.198 174.700 0.068 0.000 1.040 237 T CA 1.322 63.445 62.100 0.039 0.000 1.141 237 T CB -0.240 68.629 68.868 0.002 0.000 0.868 237 T HN 0.432 nan 8.240 nan 0.000 0.444 238 E N 0.834 121.059 120.200 0.041 0.000 2.058 238 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 238 E C 2.381 179.000 176.600 0.033 0.000 0.997 238 E CA 1.271 57.689 56.400 0.029 0.000 0.801 238 E CB -0.119 29.587 29.700 0.010 0.000 0.746 238 E HN 0.298 nan 8.360 nan 0.000 0.450 239 S N -0.440 115.281 115.700 0.035 0.000 2.368 239 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 239 S C 1.746 176.362 174.600 0.027 0.000 1.030 239 S CA 0.766 58.977 58.200 0.018 0.000 0.999 239 S CB -0.381 62.826 63.200 0.011 0.000 0.844 239 S HN 0.404 nan 8.310 nan 0.000 0.459 240 H N 0.942 120.004 119.070 -0.013 0.000 2.319 240 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 240 H C 2.342 177.663 175.328 -0.012 0.000 1.092 240 H CA 1.669 57.711 56.048 -0.011 0.000 1.302 240 H CB -0.349 29.408 29.762 -0.007 0.000 1.373 240 H HN 0.425 nan 8.280 nan 0.000 0.497 241 A N 0.208 123.110 122.820 0.138 0.000 1.930 241 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 241 A C 2.847 180.447 177.584 0.027 0.000 1.175 241 A CA 1.257 53.340 52.037 0.077 0.000 0.627 241 A CB -0.790 18.245 19.000 0.058 0.000 0.815 241 A HN 0.265 nan 8.150 nan 0.000 0.443 242 V N 0.203 120.123 119.914 0.010 0.000 2.332 242 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 242 V C 2.499 178.576 176.094 -0.028 0.000 1.055 242 V CA 2.400 64.691 62.300 -0.014 0.000 1.038 242 V CB -0.588 31.219 31.823 -0.027 0.000 0.651 242 V HN 0.549 nan 8.190 nan 0.000 0.450 243 K N -0.561 119.811 120.400 -0.047 0.000 2.063 243 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 243 K C 1.988 178.557 176.600 -0.052 0.000 1.048 243 K CA 1.672 57.918 56.287 -0.068 0.000 0.928 243 K CB -0.289 32.136 32.500 -0.125 0.000 0.713 243 K HN 0.408 nan 8.250 nan 0.000 0.442 244 I N -0.000 120.549 120.570 -0.034 0.000 2.315 244 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 244 I C 2.232 178.340 176.117 -0.014 0.000 1.117 244 I CA 0.721 62.011 61.300 -0.017 0.000 1.404 244 I CB -0.090 37.917 38.000 0.011 0.000 1.071 244 I HN -0.039 nan 8.210 nan 0.000 0.419 245 V N 0.091 120.000 119.914 -0.009 0.000 2.548 245 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 245 V C 2.275 178.361 176.094 -0.013 0.000 1.055 245 V CA 1.368 63.664 62.300 -0.006 0.000 1.065 245 V CB 0.271 32.096 31.823 0.003 0.000 0.681 245 V HN 0.203 nan 8.190 nan 0.000 0.462 246 V N -0.060 119.842 119.914 -0.020 0.000 2.379 246 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 246 V C 2.505 178.585 176.094 -0.024 0.000 1.044 246 V CA 2.096 64.383 62.300 -0.022 0.000 1.036 246 V CB -0.611 31.196 31.823 -0.027 0.000 0.664 246 V HN 0.617 nan 8.190 nan 0.000 0.453 247 E N 1.023 121.207 120.200 -0.027 0.000 2.110 247 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 247 E C 2.094 178.677 176.600 -0.027 0.000 0.988 247 E CA 1.673 58.056 56.400 -0.028 0.000 0.804 247 E CB -0.461 29.219 29.700 -0.032 0.000 0.745 247 E HN 0.513 nan 8.360 nan 0.000 0.458 248 A N 0.549 123.354 122.820 -0.026 0.000 1.930 248 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 248 A C 2.403 179.970 177.584 -0.029 0.000 1.175 248 A CA 1.752 53.772 52.037 -0.028 0.000 0.627 248 A CB -0.839 18.147 19.000 -0.024 0.000 0.815 248 A HN 0.363 nan 8.150 nan 0.000 0.443 249 A N -0.175 122.630 122.820 -0.025 0.000 1.972 249 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 249 A C 2.209 179.776 177.584 -0.028 0.000 1.169 249 A CA 1.444 53.465 52.037 -0.026 0.000 0.635 249 A CB -0.442 18.544 19.000 -0.023 0.000 0.810 249 A HN 0.547 nan 8.150 nan 0.000 0.446 250 R N -1.034 119.450 120.500 -0.026 0.000 2.081 250 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 250 R C 2.361 178.645 176.300 -0.027 0.000 1.131 250 R CA 1.554 57.639 56.100 -0.025 0.000 0.960 250 R CB -0.224 30.062 30.300 -0.023 0.000 0.856 250 R HN 0.439 nan 8.270 nan 0.000 0.436 251 R N 0.208 120.689 120.500 -0.031 0.000 2.236 251 R HA 0.033 4.373 4.340 -0.000 0.000 0.208 251 R C 1.580 177.858 176.300 -0.036 0.000 1.036 251 R CA 0.674 56.753 56.100 -0.034 0.000 1.001 251 R CB 0.188 30.463 30.300 -0.042 0.000 0.896 251 R HN 0.191 nan 8.270 nan 0.000 0.464 252 L N 0.136 121.337 121.223 -0.036 0.000 2.616 252 L HA 0.182 4.522 4.340 -0.000 0.000 0.229 252 L C 0.557 177.408 176.870 -0.032 0.000 1.110 252 L CA -0.203 54.615 54.840 -0.036 0.000 0.884 252 L CB 0.224 42.261 42.059 -0.037 0.000 1.115 252 L HN 0.044 nan 8.230 nan 0.000 0.481 253 L N 0.000 121.205 121.223 -0.030 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 253 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502