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 1kzi_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.663 176.600 0.106 0.000 0.988 2 K CA 0.000 56.352 56.287 0.108 0.000 0.838 2 K CB 0.000 32.547 32.500 0.078 0.000 1.064 3 Q N 0.139 120.014 119.800 0.125 0.000 2.167 3 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 3 Q C 1.643 177.723 176.000 0.134 0.000 0.970 3 Q CA 1.888 57.739 55.803 0.080 0.000 0.855 3 Q CB -0.408 28.290 28.738 -0.066 0.000 0.911 3 Q HN 0.442 nan 8.270 nan 0.000 0.438 4 Y N 0.830 121.185 120.300 0.091 0.000 2.163 4 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 4 Y C 1.577 177.460 175.900 -0.028 0.000 1.136 4 Y CA 1.277 59.384 58.100 0.011 0.000 1.147 4 Y CB -0.056 38.401 38.460 -0.005 0.000 0.987 4 Y HN 0.033 nan 8.280 nan 0.000 0.509 5 L N -0.005 121.237 121.223 0.032 0.000 2.141 5 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 5 L C 2.250 179.062 176.870 -0.097 0.000 1.094 5 L CA 1.540 56.344 54.840 -0.060 0.000 0.763 5 L CB -0.485 41.603 42.059 0.048 0.000 0.908 5 L HN 0.271 nan 8.230 nan 0.000 0.437 6 E N -0.023 120.149 120.200 -0.048 0.000 2.150 6 E HA -0.230 4.119 4.350 -0.000 0.000 0.193 6 E C 2.074 178.618 176.600 -0.092 0.000 0.985 6 E CA 0.903 57.281 56.400 -0.036 0.000 0.814 6 E CB -0.091 29.617 29.700 0.013 0.000 0.752 6 E HN 0.273 nan 8.360 nan 0.000 0.466 7 L N 0.738 121.854 121.223 -0.178 0.000 2.027 7 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 7 L C 2.272 178.940 176.870 -0.338 0.000 1.074 7 L CA 1.627 56.252 54.840 -0.357 0.000 0.745 7 L CB -0.385 41.377 42.059 -0.494 0.000 0.898 7 L HN 0.118 nan 8.230 nan 0.000 0.433 8 M N -0.983 118.385 119.600 -0.386 0.000 2.082 8 M HA -0.292 4.188 4.480 -0.000 0.000 0.258 8 M C 2.326 178.518 176.300 -0.181 0.000 1.069 8 M CA 2.234 57.342 55.300 -0.321 0.000 1.102 8 M CB -0.132 32.247 32.600 -0.368 0.000 1.336 8 M HN 0.459 nan 8.290 nan 0.000 0.404 9 Q N 0.535 120.253 119.800 -0.135 0.000 2.119 9 Q HA -0.194 4.146 4.340 -0.000 0.000 0.201 9 Q C 1.880 177.844 176.000 -0.060 0.000 0.972 9 Q CA 1.948 57.709 55.803 -0.071 0.000 0.847 9 Q CB -0.239 28.475 28.738 -0.039 0.000 0.903 9 Q HN 0.508 nan 8.270 nan 0.000 0.433 10 K N -0.857 119.497 120.400 -0.078 0.000 2.097 10 K HA -0.104 4.215 4.320 -0.000 0.000 0.206 10 K C 1.753 178.321 176.600 -0.054 0.000 1.049 10 K CA 1.396 57.653 56.287 -0.052 0.000 0.933 10 K CB 0.002 32.470 32.500 -0.053 0.000 0.717 10 K HN 0.157 nan 8.250 nan 0.000 0.442 11 V N 1.801 121.660 119.914 -0.092 0.000 2.343 11 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 11 V C 2.344 178.415 176.094 -0.039 0.000 1.051 11 V CA 1.510 63.771 62.300 -0.065 0.000 1.036 11 V CB -0.354 31.414 31.823 -0.091 0.000 0.654 11 V HN 0.331 nan 8.190 nan 0.000 0.451 12 L N -0.135 121.059 121.223 -0.047 0.000 2.046 12 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 12 L C 2.357 179.228 176.870 0.002 0.000 1.077 12 L CA 1.658 56.483 54.840 -0.024 0.000 0.747 12 L CB -0.608 41.436 42.059 -0.026 0.000 0.896 12 L HN 0.391 nan 8.230 nan 0.000 0.432 13 D N -0.577 119.823 120.400 -0.000 0.000 2.162 13 D HA -0.115 4.524 4.640 -0.000 0.000 0.203 13 D C 1.834 178.141 176.300 0.012 0.000 0.967 13 D CA 1.098 55.104 54.000 0.010 0.000 0.840 13 D CB 0.135 40.940 40.800 0.009 0.000 0.972 13 D HN 0.411 nan 8.370 nan 0.000 0.482 14 E N 0.300 120.506 120.200 0.009 0.000 2.447 14 E HA 0.190 4.540 4.350 -0.000 0.000 0.204 14 E C 1.092 177.704 176.600 0.021 0.000 0.977 14 E CA -0.224 56.187 56.400 0.018 0.000 0.950 14 E CB 0.786 30.500 29.700 0.024 0.000 0.975 14 E HN 0.024 nan 8.360 nan 0.000 0.496 15 G N 1.882 110.691 108.800 0.014 0.000 2.484 15 G HA2 0.124 4.084 3.960 -0.000 0.000 0.235 15 G HA3 0.124 4.084 3.960 -0.000 0.000 0.235 15 G C 0.200 175.111 174.900 0.019 0.000 1.282 15 G CA 0.064 45.175 45.100 0.020 0.000 0.857 15 G HN 0.077 nan 8.290 nan 0.000 0.571 16 T N -0.248 114.318 114.554 0.021 0.000 2.945 16 T HA 0.528 4.878 4.350 -0.000 0.000 0.286 16 T C -0.018 174.686 174.700 0.006 0.000 1.025 16 T CA -0.828 61.280 62.100 0.013 0.000 1.039 16 T CB 1.641 70.516 68.868 0.011 0.000 1.068 16 T HN 0.588 nan 8.240 nan 0.000 0.497 17 Q N 1.811 121.613 119.800 0.003 0.000 2.313 17 Q HA 0.375 4.715 4.340 -0.000 0.000 0.266 17 Q C -0.224 175.771 176.000 -0.010 0.000 0.989 17 Q CA -0.274 55.529 55.803 -0.001 0.000 0.890 17 Q CB 0.587 29.327 28.738 0.003 0.000 1.200 17 Q HN 0.395 nan 8.270 nan 0.000 0.396 18 K N 2.286 122.675 120.400 -0.019 0.000 2.435 18 K HA 0.318 4.638 4.320 -0.000 0.000 0.251 18 K C -0.925 175.660 176.600 -0.024 0.000 0.954 18 K CA -0.748 55.521 56.287 -0.031 0.000 0.820 18 K CB 1.894 34.359 32.500 -0.057 0.000 1.292 18 K HN 0.575 nan 8.250 nan 0.000 0.436 19 N N 3.287 121.977 118.700 -0.017 0.000 2.707 19 N HA 0.024 4.764 4.740 -0.000 0.000 0.235 19 N C -0.959 174.551 175.510 -0.000 0.000 1.028 19 N CA -0.217 52.833 53.050 -0.000 0.000 0.906 19 N CB 0.713 39.203 38.487 0.005 0.000 1.131 19 N HN 0.564 nan 8.380 nan 0.000 0.509 20 D N 2.345 122.747 120.400 0.005 0.000 2.371 20 D HA -0.041 4.599 4.640 -0.000 0.000 0.242 20 D C 1.472 177.802 176.300 0.049 0.000 1.218 20 D CA -0.384 53.623 54.000 0.013 0.000 0.945 20 D CB 1.101 41.906 40.800 0.009 0.000 1.137 20 D HN 0.556 nan 8.370 nan 0.000 0.464 21 R N -0.354 120.182 120.500 0.060 0.000 2.154 21 R HA -0.233 4.107 4.340 -0.000 0.000 0.248 21 R C 1.643 177.990 176.300 0.079 0.000 1.155 21 R CA 2.267 58.410 56.100 0.071 0.000 0.979 21 R CB -1.305 29.047 30.300 0.087 0.000 0.869 21 R HN 0.656 nan 8.270 nan 0.000 0.452 22 T N -3.280 111.334 114.554 0.100 0.000 2.857 22 T HA 0.122 4.471 4.350 -0.000 0.000 0.266 22 T C 1.617 176.352 174.700 0.058 0.000 1.048 22 T CA 1.159 63.310 62.100 0.084 0.000 1.139 22 T CB -0.229 68.693 68.868 0.090 0.000 0.874 22 T HN 0.596 nan 8.240 nan 0.000 0.455 23 G N -0.165 108.672 108.800 0.063 0.000 2.131 23 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.223 23 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.223 23 G C 0.761 175.688 174.900 0.045 0.000 0.990 23 G CA 0.580 45.707 45.100 0.044 0.000 0.671 23 G HN 0.556 nan 8.290 nan 0.000 0.521 24 T N -0.038 114.558 114.554 0.070 0.000 2.852 24 T HA 0.443 4.793 4.350 -0.000 0.000 0.256 24 T C 1.596 176.352 174.700 0.092 0.000 1.038 24 T CA 2.005 64.147 62.100 0.070 0.000 1.141 24 T CB -0.155 68.757 68.868 0.073 0.000 0.869 24 T HN 2.206 nan 8.240 nan 0.000 0.439 25 G N 1.144 110.013 108.800 0.116 0.000 2.712 25 G HA2 0.206 4.166 3.960 -0.000 0.000 0.686 25 G HA3 0.206 4.166 3.960 -0.000 0.000 0.686 25 G C -0.281 174.660 174.900 0.068 0.000 1.181 25 G CA -0.533 44.608 45.100 0.069 0.000 0.762 25 G HN 0.827 nan 8.290 nan 0.000 0.641 26 T N -1.544 113.004 114.554 -0.010 0.000 2.792 26 T HA 0.757 5.107 4.350 -0.000 0.000 0.303 26 T C -0.644 174.038 174.700 -0.030 0.000 1.310 26 T CA -0.978 61.087 62.100 -0.060 0.000 1.007 26 T CB 1.895 70.636 68.868 -0.212 0.000 1.335 26 T HN 1.152 nan 8.240 nan 0.000 0.504 27 L N 1.985 123.198 121.223 -0.016 0.000 2.313 27 L HA 0.735 5.075 4.340 -0.000 0.000 0.283 27 L C -0.098 176.785 176.870 0.022 0.000 1.013 27 L CA -0.689 54.152 54.840 0.002 0.000 0.816 27 L CB 1.722 43.781 42.059 -0.000 0.000 1.236 27 L HN 0.962 nan 8.230 nan 0.000 0.419 28 S N 4.737 120.456 115.700 0.031 0.000 2.549 28 S HA 0.799 5.269 4.470 -0.000 0.000 0.280 28 S C -0.775 173.872 174.600 0.079 0.000 1.109 28 S CA -0.664 57.578 58.200 0.071 0.000 0.905 28 S CB 1.780 65.020 63.200 0.067 0.000 1.081 28 S HN 0.525 nan 8.310 nan 0.000 0.477 29 I N 0.095 120.731 120.570 0.109 0.000 3.108 29 I HA 0.828 4.998 4.170 -0.000 0.000 0.312 29 I C -1.667 174.588 176.117 0.229 0.000 1.095 29 I CA -1.182 60.196 61.300 0.130 0.000 1.000 29 I CB 1.971 40.020 38.000 0.082 0.000 1.229 29 I HN 0.612 nan 8.210 nan 0.000 0.454 30 F N 2.374 122.350 119.950 0.043 0.000 2.499 30 F HA 0.749 5.276 4.527 -0.000 0.000 0.333 30 F C 0.187 176.011 175.800 0.041 0.000 1.138 30 F CA -0.229 57.795 58.000 0.039 0.000 0.945 30 F CB 1.397 40.412 39.000 0.025 0.000 1.181 30 F HN 0.963 nan 8.300 nan 0.000 0.435 31 G N 5.343 113.835 108.800 -0.514 0.000 3.405 31 G HA2 0.035 3.995 3.960 -0.000 0.000 0.676 31 G HA3 0.035 3.995 3.960 -0.000 0.000 0.676 31 G C -1.582 173.256 174.900 -0.103 0.000 1.039 31 G CA -0.284 44.553 45.100 -0.439 0.000 0.855 31 G HN 1.175 nan 8.290 nan 0.000 0.443 32 H N 1.503 120.454 119.070 -0.198 0.000 3.046 32 H HA 0.732 5.288 4.556 -0.000 0.000 0.361 32 H C -1.077 174.213 175.328 -0.063 0.000 1.235 32 H CA -0.459 55.557 56.048 -0.054 0.000 1.146 32 H CB 2.544 32.360 29.762 0.091 0.000 1.859 32 H HN 0.729 nan 8.280 nan 0.000 0.548 33 Q N 3.328 122.878 119.800 -0.415 0.000 2.340 33 Q HA 0.510 4.849 4.340 -0.000 0.000 0.276 33 Q C -1.640 174.245 176.000 -0.192 0.000 1.048 33 Q CA -0.714 54.972 55.803 -0.196 0.000 0.832 33 Q CB 2.524 31.116 28.738 -0.242 0.000 1.373 33 Q HN 0.618 nan 8.270 nan 0.000 0.409 34 M N 2.147 121.736 119.600 -0.019 0.000 2.550 34 M HA 0.579 5.059 4.480 -0.000 0.000 0.292 34 M C -1.062 175.032 176.300 -0.343 0.000 1.221 34 M CA -0.748 54.443 55.300 -0.183 0.000 0.873 34 M CB 2.944 35.473 32.600 -0.118 0.000 1.727 34 M HN 0.495 nan 8.290 nan 0.000 0.459 35 R N 1.484 121.668 120.500 -0.526 0.000 2.561 35 R HA 0.692 5.032 4.340 -0.000 0.000 0.297 35 R C -2.168 173.790 176.300 -0.570 0.000 0.969 35 R CA -0.364 55.489 56.100 -0.413 0.000 0.879 35 R CB 1.401 31.564 30.300 -0.229 0.000 1.178 35 R HN 0.605 nan 8.270 nan 0.000 0.445 36 F N 2.967 122.943 119.950 0.043 0.000 2.445 36 F HA 0.296 4.823 4.527 -0.000 0.000 0.348 36 F C 0.348 176.198 175.800 0.083 0.000 1.125 36 F CA -0.974 57.073 58.000 0.079 0.000 0.983 36 F CB 1.502 40.584 39.000 0.136 0.000 1.198 36 F HN 0.376 nan 8.300 nan 0.000 0.436 37 N N 4.384 123.202 118.700 0.196 0.000 2.399 37 N HA 0.107 4.847 4.740 -0.000 0.000 0.259 37 N C 0.891 176.504 175.510 0.171 0.000 1.160 37 N CA 0.201 53.339 53.050 0.147 0.000 0.946 37 N CB 0.740 39.285 38.487 0.095 0.000 1.156 37 N HN 0.759 nan 8.380 nan 0.000 0.489 38 L N 2.545 123.869 121.223 0.169 0.000 2.353 38 L HA -0.129 4.211 4.340 -0.000 0.000 0.220 38 L C 1.848 178.819 176.870 0.168 0.000 1.133 38 L CA 0.846 55.788 54.840 0.170 0.000 0.798 38 L CB -0.133 41.996 42.059 0.117 0.000 0.922 38 L HN 0.571 nan 8.230 nan 0.000 0.445 39 Q N -0.480 119.395 119.800 0.126 0.000 2.451 39 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 39 Q C 0.824 176.891 176.000 0.112 0.000 0.947 39 Q CA 0.507 56.379 55.803 0.115 0.000 0.937 39 Q CB 0.219 29.008 28.738 0.085 0.000 1.025 39 Q HN 0.498 nan 8.270 nan 0.000 0.511 40 D N -0.122 120.348 120.400 0.118 0.000 2.348 40 D HA 0.128 4.768 4.640 -0.000 0.000 0.211 40 D C 0.699 177.067 176.300 0.114 0.000 0.998 40 D CA 0.666 54.730 54.000 0.106 0.000 0.873 40 D CB 0.889 41.752 40.800 0.105 0.000 0.925 40 D HN 0.255 nan 8.370 nan 0.000 0.524 41 G N 0.191 109.074 108.800 0.138 0.000 2.333 41 G HA2 0.021 3.981 3.960 -0.000 0.000 0.330 41 G HA3 0.021 3.981 3.960 -0.000 0.000 0.330 41 G C -1.553 173.444 174.900 0.162 0.000 1.465 41 G CA -1.161 44.025 45.100 0.144 0.000 0.996 41 G HN -0.003 nan 8.290 nan 0.000 0.655 42 F N 3.428 123.374 119.950 -0.006 0.000 2.506 42 F HA 0.513 5.040 4.527 -0.000 0.000 0.371 42 F C -1.094 174.632 175.800 -0.123 0.000 1.078 42 F CA -2.045 55.910 58.000 -0.076 0.000 1.195 42 F CB 1.290 40.178 39.000 -0.187 0.000 1.099 42 F HN 0.195 nan 8.300 nan 0.000 0.548 43 P HA -0.008 nan 4.420 nan 0.000 0.235 43 P C -0.737 176.148 177.300 -0.692 0.000 1.720 43 P CA 0.111 62.818 63.100 -0.656 0.000 1.003 43 P CB -0.042 31.139 31.700 -0.865 0.000 1.968 44 L N 2.513 123.484 121.223 -0.419 0.000 2.262 44 L HA 0.213 4.553 4.340 -0.000 0.000 0.288 44 L C -0.000 176.763 176.870 -0.177 0.000 1.035 44 L CA -0.730 53.914 54.840 -0.325 0.000 0.820 44 L CB 1.341 43.231 42.059 -0.283 0.000 1.204 44 L HN -0.163 nan 8.230 nan 0.000 0.424 45 V N 4.524 124.289 119.914 -0.249 0.000 2.726 45 V HA -0.078 4.042 4.120 -0.000 0.000 0.304 45 V C 1.576 177.697 176.094 0.045 0.000 1.115 45 V CA 1.379 63.564 62.300 -0.191 0.000 1.264 45 V CB 0.454 32.030 31.823 -0.412 0.000 0.867 45 V HN 1.009 nan 8.190 nan 0.000 0.498 46 T N -0.804 113.790 114.554 0.068 0.000 2.990 46 T HA -0.047 4.303 4.350 -0.000 0.000 0.250 46 T C 1.382 176.153 174.700 0.119 0.000 1.041 46 T CA 0.499 62.664 62.100 0.108 0.000 1.010 46 T CB -0.089 68.846 68.868 0.112 0.000 1.003 46 T HN 0.785 nan 8.240 nan 0.000 0.499 47 T N 0.434 115.020 114.554 0.053 0.000 3.160 47 T HA 0.207 4.556 4.350 -0.000 0.000 0.257 47 T C 0.331 175.019 174.700 -0.019 0.000 1.147 47 T CA -0.170 61.906 62.100 -0.041 0.000 1.064 47 T CB -0.689 68.128 68.868 -0.084 0.000 0.949 47 T HN 0.819 nan 8.240 nan 0.000 0.526 48 K N -0.162 120.246 120.400 0.013 0.000 2.589 48 K HA 0.352 4.672 4.320 -0.000 0.000 0.265 48 K C -1.236 175.354 176.600 -0.016 0.000 0.935 48 K CA -1.050 55.241 56.287 0.006 0.000 0.850 48 K CB 1.383 33.864 32.500 -0.032 0.000 1.372 48 K HN -0.002 nan 8.250 nan 0.000 0.420 49 R N 2.418 122.899 120.500 -0.032 0.000 2.370 49 R HA 0.183 4.523 4.340 -0.000 0.000 0.309 49 R C -1.109 175.139 176.300 -0.086 0.000 1.059 49 R CA -0.219 55.838 56.100 -0.072 0.000 0.981 49 R CB 0.455 30.667 30.300 -0.147 0.000 0.972 49 R HN 0.683 nan 8.270 nan 0.000 0.437 50 C N 6.486 125.769 119.300 -0.029 0.000 2.298 50 C HA 0.400 4.860 4.460 -0.000 0.000 0.323 50 C C -0.482 174.396 174.990 -0.186 0.000 1.284 50 C CA -0.721 58.231 59.018 -0.110 0.000 1.577 50 C CB 0.359 28.004 27.740 -0.158 0.000 2.249 50 C HN 0.814 nan 8.230 nan 0.000 0.497 51 H N 6.323 125.389 119.070 -0.007 0.000 2.723 51 H HA 0.177 4.733 4.556 -0.000 0.000 0.294 51 H C 0.945 176.198 175.328 -0.125 0.000 1.079 51 H CA 0.378 56.422 56.048 -0.007 0.000 1.411 51 H CB 1.224 31.023 29.762 0.061 0.000 1.439 51 H HN 0.743 nan 8.280 nan 0.000 0.474 52 L N 3.134 124.340 121.223 -0.027 0.000 2.291 52 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 52 L C 2.590 179.488 176.870 0.047 0.000 1.120 52 L CA 0.580 55.352 54.840 -0.113 0.000 0.799 52 L CB -0.118 41.845 42.059 -0.160 0.000 0.925 52 L HN 0.479 nan 8.230 nan 0.000 0.446 53 R N 0.136 120.755 120.500 0.198 0.000 2.103 53 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 53 R C 2.031 178.425 176.300 0.156 0.000 1.142 53 R CA 2.198 58.439 56.100 0.235 0.000 0.960 53 R CB -1.149 29.218 30.300 0.111 0.000 0.858 53 R HN 0.038 nan 8.270 nan 0.000 0.439 54 S N 0.286 116.080 115.700 0.157 0.000 2.387 54 S HA 0.099 4.569 4.470 -0.000 0.000 0.226 54 S C 1.903 176.654 174.600 0.250 0.000 1.026 54 S CA 1.218 59.565 58.200 0.246 0.000 0.972 54 S CB -0.242 63.227 63.200 0.449 0.000 0.814 54 S HN 0.287 nan 8.310 nan 0.000 0.477 55 I N 1.355 121.923 120.570 -0.004 0.000 2.179 55 I HA -0.189 3.980 4.170 -0.000 0.000 0.242 55 I C 2.004 178.080 176.117 -0.067 0.000 1.088 55 I CA 1.253 62.462 61.300 -0.150 0.000 1.357 55 I CB -0.401 37.292 38.000 -0.512 0.000 1.051 55 I HN 0.252 nan 8.210 nan 0.000 0.409 56 I N -0.183 120.346 120.570 -0.069 0.000 2.202 56 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 56 I C 2.637 178.760 176.117 0.011 0.000 1.091 56 I CA 1.309 62.551 61.300 -0.096 0.000 1.368 56 I CB -0.680 37.324 38.000 0.008 0.000 1.058 56 I HN 0.298 nan 8.210 nan 0.000 0.410 57 H N 0.365 119.518 119.070 0.138 0.000 2.389 57 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 57 H C 2.095 177.545 175.328 0.203 0.000 1.081 57 H CA 1.498 57.668 56.048 0.203 0.000 1.345 57 H CB -0.070 29.712 29.762 0.032 0.000 1.393 57 H HN 0.453 nan 8.280 nan 0.000 0.520 58 E N 0.523 120.825 120.200 0.171 0.000 2.077 58 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 58 E C 2.226 178.640 176.600 -0.309 0.000 0.989 58 E CA 0.606 56.992 56.400 -0.024 0.000 0.800 58 E CB 0.014 29.711 29.700 -0.005 0.000 0.746 58 E HN 0.167 nan 8.360 nan 0.000 0.452 59 L N 1.009 122.141 121.223 -0.152 0.000 2.017 59 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 59 L C 2.211 179.142 176.870 0.102 0.000 1.073 59 L CA 1.494 56.311 54.840 -0.039 0.000 0.745 59 L CB -0.413 41.632 42.059 -0.023 0.000 0.894 59 L HN 0.216 nan 8.230 nan 0.000 0.432 60 L N -2.113 119.192 121.223 0.137 0.000 2.131 60 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 60 L C 2.370 179.318 176.870 0.129 0.000 1.092 60 L CA 1.410 56.365 54.840 0.192 0.000 0.759 60 L CB -0.774 41.435 42.059 0.250 0.000 0.903 60 L HN 0.519 nan 8.230 nan 0.000 0.435 61 W N 0.762 121.982 121.300 -0.135 0.000 2.355 61 W HA -0.210 4.450 4.660 -0.000 0.000 0.309 61 W C 2.250 178.719 176.519 -0.083 0.000 1.206 61 W CA 1.201 58.404 57.345 -0.237 0.000 1.284 61 W CB -0.397 28.975 29.460 -0.147 0.000 1.145 61 W HN -0.017 nan 8.180 nan 0.000 0.502 62 F N 0.566 120.435 119.950 -0.135 0.000 2.069 62 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 62 F C 2.360 178.067 175.800 -0.156 0.000 1.113 62 F CA 1.484 59.206 58.000 -0.463 0.000 1.214 62 F CB -1.581 36.974 39.000 -0.742 0.000 0.978 62 F HN -0.168 nan 8.300 nan 0.000 0.474 63 L N -0.528 120.901 121.223 0.343 0.000 2.187 63 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 63 L C 2.207 179.277 176.870 0.332 0.000 1.100 63 L CA 0.908 56.041 54.840 0.488 0.000 0.765 63 L CB -0.565 41.795 42.059 0.503 0.000 0.904 63 L HN 0.161 nan 8.230 nan 0.000 0.437 64 Q N -0.144 119.727 119.800 0.118 0.000 2.451 64 Q HA 0.059 4.398 4.340 -0.000 0.000 0.206 64 Q C 1.564 177.513 176.000 -0.084 0.000 0.947 64 Q CA 0.838 56.639 55.803 -0.003 0.000 0.937 64 Q CB 0.295 28.993 28.738 -0.068 0.000 1.025 64 Q HN 0.555 nan 8.270 nan 0.000 0.511 65 G N 1.901 110.646 108.800 -0.091 0.000 2.147 65 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 65 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 65 G C -0.286 174.469 174.900 -0.243 0.000 1.005 65 G CA 0.411 45.431 45.100 -0.133 0.000 0.713 65 G HN 0.340 nan 8.290 nan 0.000 0.515 66 D N 0.060 120.225 120.400 -0.392 0.000 2.210 66 D HA 0.601 5.241 4.640 -0.000 0.000 0.249 66 D C 1.523 177.370 176.300 -0.755 0.000 1.078 66 D CA 0.453 54.207 54.000 -0.410 0.000 0.875 66 D CB 1.098 41.763 40.800 -0.226 0.000 1.175 66 D HN 0.301 nan 8.370 nan 0.000 0.440 67 T N 0.022 114.383 114.554 -0.321 0.000 3.170 67 T HA 0.179 4.529 4.350 -0.000 0.000 0.288 67 T C 0.362 175.185 174.700 0.205 0.000 0.992 67 T CA -0.683 61.270 62.100 -0.247 0.000 0.909 67 T CB -0.130 68.604 68.868 -0.224 0.000 1.133 67 T HN 0.234 nan 8.240 nan 0.000 0.530 68 N N 2.201 121.099 118.700 0.330 0.000 2.419 68 N HA 0.267 5.007 4.740 -0.000 0.000 0.277 68 N C 1.169 176.864 175.510 0.309 0.000 1.006 68 N CA -0.618 52.592 53.050 0.266 0.000 0.923 68 N CB 1.572 40.151 38.487 0.154 0.000 1.140 68 N HN 0.489 nan 8.380 nan 0.000 0.488 69 I N 1.242 121.838 120.570 0.043 0.000 3.241 69 I HA -0.016 4.154 4.170 -0.000 0.000 0.280 69 I C 1.584 177.466 176.117 -0.392 0.000 1.320 69 I CA 0.344 61.452 61.300 -0.320 0.000 1.413 69 I CB -0.236 37.519 38.000 -0.408 0.000 1.060 69 I HN 0.351 nan 8.210 nan 0.000 0.500 70 A N 2.087 124.826 122.820 -0.134 0.000 1.859 70 A HA -0.306 4.013 4.320 -0.000 0.000 0.217 70 A C 2.305 179.854 177.584 -0.057 0.000 1.198 70 A CA 2.174 54.171 52.037 -0.066 0.000 0.629 70 A CB -1.317 17.709 19.000 0.044 0.000 0.830 70 A HN 0.687 nan 8.150 nan 0.000 0.446 71 Y N 0.707 120.956 120.300 -0.086 0.000 2.151 71 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 71 Y C 1.969 177.739 175.900 -0.216 0.000 1.166 71 Y CA 2.073 60.126 58.100 -0.079 0.000 1.163 71 Y CB -0.391 38.105 38.460 0.060 0.000 0.974 71 Y HN 0.239 nan 8.280 nan 0.000 0.511 72 L N -0.861 120.087 121.223 -0.458 0.000 2.046 72 L HA -0.284 4.056 4.340 -0.000 0.000 0.208 72 L C 2.469 179.130 176.870 -0.349 0.000 1.077 72 L CA 1.921 56.442 54.840 -0.532 0.000 0.747 72 L CB -0.900 40.823 42.059 -0.560 0.000 0.896 72 L HN 0.381 nan 8.230 nan 0.000 0.432 73 H N -0.394 118.492 119.070 -0.306 0.000 2.353 73 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 73 H C 2.098 177.265 175.328 -0.268 0.000 1.090 73 H CA 0.756 56.665 56.048 -0.232 0.000 1.327 73 H CB 0.237 29.913 29.762 -0.143 0.000 1.383 73 H HN 0.337 nan 8.280 nan 0.000 0.508 74 E N 0.718 120.817 120.200 -0.169 0.000 2.267 74 E HA -0.150 4.199 4.350 -0.000 0.000 0.197 74 E C 0.469 176.868 176.600 -0.335 0.000 0.998 74 E CA 0.969 57.238 56.400 -0.218 0.000 0.830 74 E CB -0.143 29.431 29.700 -0.211 0.000 0.751 74 E HN 0.584 nan 8.360 nan 0.000 0.491 75 N N 0.528 118.922 118.700 -0.509 0.000 2.282 75 N HA 0.065 4.805 4.740 -0.000 0.000 0.240 75 N C -0.828 174.405 175.510 -0.462 0.000 1.182 75 N CA -0.166 52.501 53.050 -0.639 0.000 0.874 75 N CB 0.576 38.256 38.487 -1.344 0.000 1.126 75 N HN -0.053 nan 8.380 nan 0.000 0.516 76 N N 0.223 118.747 118.700 -0.294 0.000 2.725 76 N HA -0.148 4.592 4.740 -0.000 0.000 0.251 76 N C -1.192 174.220 175.510 -0.164 0.000 1.031 76 N CA 0.555 53.485 53.050 -0.200 0.000 0.720 76 N CB -1.021 37.358 38.487 -0.180 0.000 0.930 76 N HN 0.042 nan 8.380 nan 0.000 0.543 77 V N 0.894 120.718 119.914 -0.150 0.000 2.347 77 V HA 0.319 4.439 4.120 -0.000 0.000 0.280 77 V C 1.448 177.556 176.094 0.023 0.000 1.021 77 V CA 0.115 62.365 62.300 -0.083 0.000 0.847 77 V CB 1.600 33.341 31.823 -0.137 0.000 0.990 77 V HN 0.460 nan 8.190 nan 0.000 0.444 78 T N 0.855 115.428 114.554 0.032 0.000 3.044 78 T HA 0.121 4.471 4.350 -0.000 0.000 0.260 78 T C 1.471 176.208 174.700 0.061 0.000 1.019 78 T CA 0.392 62.538 62.100 0.077 0.000 0.921 78 T CB -0.273 68.601 68.868 0.011 0.000 1.053 78 T HN 0.585 nan 8.240 nan 0.000 0.533 79 I N -2.971 117.611 120.570 0.021 0.000 2.530 79 I HA 0.075 4.245 4.170 -0.000 0.000 0.257 79 I C 1.315 177.405 176.117 -0.045 0.000 1.179 79 I CA 0.982 62.237 61.300 -0.073 0.000 1.440 79 I CB -0.562 37.301 38.000 -0.228 0.000 1.087 79 I HN 0.199 nan 8.210 nan 0.000 0.440 80 W N 1.478 122.854 121.300 0.126 0.000 3.102 80 W HA 0.218 4.878 4.660 -0.000 0.000 0.401 80 W C 1.289 177.943 176.519 0.226 0.000 1.070 80 W CA -0.486 57.019 57.345 0.267 0.000 1.921 80 W CB 0.102 29.629 29.460 0.112 0.000 1.118 80 W HN 0.042 nan 8.180 nan 0.000 0.647 81 D N 0.457 121.011 120.400 0.256 0.000 2.097 81 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 81 D C 1.502 177.797 176.300 -0.010 0.000 0.984 81 D CA 1.364 55.451 54.000 0.144 0.000 0.826 81 D CB -0.213 40.642 40.800 0.092 0.000 0.973 81 D HN 0.108 nan 8.370 nan 0.000 0.460 82 E N -0.799 119.220 120.200 -0.302 0.000 2.455 82 E HA -0.126 4.224 4.350 -0.000 0.000 0.202 82 E C 0.903 176.984 176.600 -0.865 0.000 1.045 82 E CA 0.574 56.510 56.400 -0.774 0.000 0.872 82 E CB -0.082 28.762 29.700 -1.427 0.000 0.792 82 E HN 0.514 nan 8.360 nan 0.000 0.542 83 W N -1.103 120.288 121.300 0.152 0.000 2.555 83 W HA 0.478 5.138 4.660 -0.000 0.000 0.324 83 W C 0.363 177.001 176.519 0.199 0.000 0.973 83 W CA -0.411 57.050 57.345 0.193 0.000 1.481 83 W CB -0.037 29.596 29.460 0.288 0.000 1.064 83 W HN -0.109 nan 8.180 nan 0.000 0.543 84 A N 2.200 125.227 122.820 0.346 0.000 2.351 84 A HA 0.335 4.655 4.320 -0.000 0.000 0.257 84 A C 0.273 177.945 177.584 0.148 0.000 1.087 84 A CA 0.133 52.316 52.037 0.242 0.000 0.798 84 A CB 0.293 19.410 19.000 0.195 0.000 1.033 84 A HN 0.143 nan 8.150 nan 0.000 0.488 85 D N 0.326 120.797 120.400 0.118 0.000 2.511 85 D HA 0.268 4.908 4.640 -0.000 0.000 0.276 85 D C 0.593 176.932 176.300 0.064 0.000 1.220 85 D CA -0.270 53.778 54.000 0.081 0.000 1.077 85 D CB -0.071 40.770 40.800 0.069 0.000 1.126 85 D HN 0.430 nan 8.370 nan 0.000 0.583 86 E N -0.602 119.627 120.200 0.048 0.000 2.147 86 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 86 E C 1.052 177.678 176.600 0.043 0.000 1.005 86 E CA 1.847 58.271 56.400 0.040 0.000 0.810 86 E CB -0.580 29.138 29.700 0.030 0.000 0.736 86 E HN 0.492 nan 8.360 nan 0.000 0.460 87 N N -0.966 117.760 118.700 0.043 0.000 2.336 87 N HA 0.206 4.946 4.740 -0.000 0.000 0.189 87 N C 0.522 176.060 175.510 0.047 0.000 1.113 87 N CA 0.645 53.720 53.050 0.041 0.000 0.858 87 N CB 1.129 39.637 38.487 0.035 0.000 0.970 87 N HN 0.264 nan 8.380 nan 0.000 0.471 88 G N -0.032 108.801 108.800 0.055 0.000 2.136 88 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 88 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 88 G C -0.746 174.195 174.900 0.069 0.000 0.989 88 G CA -0.239 44.889 45.100 0.048 0.000 0.682 88 G HN 0.261 nan 8.290 nan 0.000 0.522 89 D N -0.560 119.886 120.400 0.077 0.000 2.253 89 D HA 0.587 5.226 4.640 -0.000 0.000 0.249 89 D C 1.397 177.760 176.300 0.104 0.000 1.049 89 D CA -0.289 53.759 54.000 0.079 0.000 0.929 89 D CB 1.484 42.314 40.800 0.050 0.000 1.176 89 D HN 0.129 nan 8.370 nan 0.000 0.437 90 L N 0.524 121.800 121.223 0.088 0.000 2.966 90 L HA 0.285 4.625 4.340 -0.000 0.000 0.262 90 L C 1.105 177.988 176.870 0.022 0.000 1.165 90 L CA -0.021 54.879 54.840 0.099 0.000 0.978 90 L CB 0.388 42.495 42.059 0.081 0.000 1.337 90 L HN 0.646 nan 8.230 nan 0.000 0.563 91 G N 1.451 110.244 108.800 -0.013 0.000 2.728 91 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.294 91 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.294 91 G C -2.611 172.222 174.900 -0.112 0.000 1.342 91 G CA -0.595 44.472 45.100 -0.054 0.000 0.866 91 G HN -0.038 nan 8.290 nan 0.000 0.534 92 P HA 0.307 nan 4.420 nan 0.000 0.231 92 P C 1.012 178.166 177.300 -0.244 0.000 1.756 92 P CA 0.606 63.599 63.100 -0.177 0.000 0.990 92 P CB -0.432 31.165 31.700 -0.172 0.000 1.973 93 V N -0.975 118.770 119.914 -0.283 0.000 3.709 93 V HA 0.087 4.207 4.120 -0.000 0.000 0.276 93 V C 1.624 177.454 176.094 -0.441 0.000 0.967 93 V CA -0.296 61.752 62.300 -0.418 0.000 0.944 93 V CB -1.114 30.450 31.823 -0.432 0.000 1.243 93 V HN 0.087 nan 8.190 nan 0.000 0.413 94 Y N 1.445 121.494 120.300 -0.417 0.000 2.012 94 Y HA -0.299 4.251 4.550 -0.000 0.000 0.243 94 Y C 2.788 178.200 175.900 -0.813 0.000 1.237 94 Y CA 2.908 60.568 58.100 -0.733 0.000 1.057 94 Y CB -1.849 35.777 38.460 -1.390 0.000 0.866 94 Y HN 0.771 nan 8.280 nan 0.000 0.511 95 G N -0.780 107.663 108.800 -0.595 0.000 2.529 95 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.219 95 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.219 95 G C 1.654 176.444 174.900 -0.182 0.000 1.177 95 G CA 1.715 46.555 45.100 -0.433 0.000 0.773 95 G HN 0.338 nan 8.290 nan 0.000 0.573 96 K N 0.137 120.423 120.400 -0.190 0.000 2.026 96 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 96 K C 2.651 179.283 176.600 0.054 0.000 1.048 96 K CA 1.394 57.634 56.287 -0.078 0.000 0.929 96 K CB -0.292 32.137 32.500 -0.118 0.000 0.713 96 K HN 0.243 nan 8.250 nan 0.000 0.439 97 Q N -0.918 118.930 119.800 0.079 0.000 2.119 97 Q HA -0.116 4.223 4.340 -0.000 0.000 0.201 97 Q C 2.005 178.299 176.000 0.491 0.000 0.972 97 Q CA 1.173 57.141 55.803 0.275 0.000 0.847 97 Q CB -0.427 28.471 28.738 0.266 0.000 0.903 97 Q HN 0.397 nan 8.270 nan 0.000 0.433 98 W N 1.296 122.691 121.300 0.158 0.000 2.355 98 W HA -0.086 4.573 4.660 -0.000 0.000 0.309 98 W C 2.096 178.711 176.519 0.160 0.000 1.206 98 W CA 0.799 58.252 57.345 0.181 0.000 1.284 98 W CB -0.202 29.377 29.460 0.199 0.000 1.145 98 W HN 0.115 nan 8.180 nan 0.000 0.502 99 R N -1.129 119.583 120.500 0.354 0.000 2.237 99 R HA 0.321 4.661 4.340 -0.000 0.000 0.195 99 R C 0.413 176.798 176.300 0.142 0.000 0.956 99 R CA 0.899 57.116 56.100 0.194 0.000 1.029 99 R CB -0.355 29.993 30.300 0.079 0.000 0.972 99 R HN 0.008 nan 8.270 nan 0.000 0.493 100 A N 0.493 123.422 122.820 0.181 0.000 3.453 100 A HA 0.132 4.452 4.320 -0.000 0.000 0.262 100 A C -1.136 176.651 177.584 0.339 0.000 1.026 100 A CA -0.672 51.496 52.037 0.219 0.000 0.938 100 A CB -0.144 18.891 19.000 0.059 0.000 1.246 100 A HN 0.311 nan 8.150 nan 0.000 0.546 101 W N 4.119 125.494 121.300 0.124 0.000 2.469 101 W HA 0.253 4.913 4.660 -0.000 0.000 0.321 101 W C -2.838 173.692 176.519 0.020 0.000 1.415 101 W CA -1.713 55.675 57.345 0.072 0.000 1.308 101 W CB 0.691 30.183 29.460 0.052 0.000 1.368 101 W HN 0.340 nan 8.180 nan 0.000 0.546 102 P HA 0.028 nan 4.420 nan 0.000 0.276 102 P C 0.176 177.453 177.300 -0.039 0.000 1.243 102 P CA 0.280 63.239 63.100 -0.235 0.000 0.768 102 P CB 1.091 32.592 31.700 -0.332 0.000 0.856 103 T N 1.205 115.761 114.554 0.003 0.000 2.816 103 T HA 0.294 4.644 4.350 -0.000 0.000 0.282 103 T C -1.654 173.046 174.700 0.001 0.000 0.993 103 T CA -1.728 60.428 62.100 0.094 0.000 0.994 103 T CB -0.241 68.667 68.868 0.066 0.000 1.025 103 T HN 0.138 nan 8.240 nan 0.000 0.529 104 P HA -0.044 nan 4.420 nan 0.000 0.220 104 P C 0.930 178.219 177.300 -0.017 0.000 1.148 104 P CA 0.863 63.963 63.100 0.001 0.000 0.803 104 P CB -0.044 31.669 31.700 0.022 0.000 0.782 105 D N -1.973 118.420 120.400 -0.013 0.000 2.319 105 D HA 0.080 4.720 4.640 -0.000 0.000 0.230 105 D C 1.255 177.538 176.300 -0.029 0.000 1.094 105 D CA 0.661 54.652 54.000 -0.015 0.000 0.856 105 D CB -0.461 40.337 40.800 -0.002 0.000 0.915 105 D HN 0.228 nan 8.370 nan 0.000 0.517 106 G N 0.792 109.553 108.800 -0.066 0.000 2.175 106 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 106 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 106 G C 0.423 175.252 174.900 -0.119 0.000 0.982 106 G CA -0.156 44.894 45.100 -0.082 0.000 0.641 106 G HN 0.403 nan 8.290 nan 0.000 0.527 107 R N -0.791 119.632 120.500 -0.129 0.000 2.843 107 R HA 0.758 5.098 4.340 -0.000 0.000 0.232 107 R C -0.456 175.675 176.300 -0.281 0.000 1.305 107 R CA -0.730 55.333 56.100 -0.061 0.000 1.096 107 R CB 0.603 30.925 30.300 0.036 0.000 1.455 107 R HN 0.414 nan 8.270 nan 0.000 0.520 108 H N -0.772 118.337 119.070 0.066 0.000 2.768 108 H HA 0.456 5.012 4.556 -0.000 0.000 0.371 108 H C -0.801 174.590 175.328 0.105 0.000 1.151 108 H CA -0.559 55.549 56.048 0.101 0.000 1.165 108 H CB 1.543 31.345 29.762 0.068 0.000 1.722 108 H HN 0.247 nan 8.280 nan 0.000 0.543 109 I N 1.321 122.048 120.570 0.261 0.000 2.404 109 I HA 0.132 4.302 4.170 -0.000 0.000 0.293 109 I C -0.430 175.784 176.117 0.161 0.000 0.992 109 I CA -0.685 60.707 61.300 0.154 0.000 1.149 109 I CB 1.592 39.623 38.000 0.053 0.000 1.315 109 I HN 0.565 nan 8.210 nan 0.000 0.446 110 D N 5.977 126.441 120.400 0.108 0.000 2.479 110 D HA 0.143 4.783 4.640 -0.000 0.000 0.218 110 D C 0.845 177.201 176.300 0.094 0.000 1.131 110 D CA -0.044 54.024 54.000 0.113 0.000 0.916 110 D CB 0.923 41.773 40.800 0.084 0.000 1.022 110 D HN 0.475 nan 8.370 nan 0.000 0.515 111 Q N 2.570 122.423 119.800 0.089 0.000 2.167 111 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 111 Q C 1.618 177.626 176.000 0.014 0.000 0.970 111 Q CA 0.753 56.554 55.803 -0.003 0.000 0.855 111 Q CB 0.449 29.143 28.738 -0.074 0.000 0.911 111 Q HN 0.586 nan 8.270 nan 0.000 0.438 112 I N 0.462 121.112 120.570 0.133 0.000 2.252 112 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 112 I C 2.135 178.350 176.117 0.164 0.000 1.102 112 I CA 1.415 62.816 61.300 0.168 0.000 1.385 112 I CB -1.411 36.839 38.000 0.416 0.000 1.064 112 I HN 0.165 nan 8.210 nan 0.000 0.414 113 T N 0.735 115.452 114.554 0.272 0.000 2.746 113 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 113 T C 1.942 176.686 174.700 0.074 0.000 1.039 113 T CA 1.988 64.216 62.100 0.213 0.000 1.142 113 T CB -0.267 68.731 68.868 0.217 0.000 0.866 113 T HN 0.338 nan 8.240 nan 0.000 0.444 114 T N 1.818 116.396 114.554 0.041 0.000 2.684 114 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 114 T C 2.148 176.826 174.700 -0.038 0.000 1.036 114 T CA 1.086 63.181 62.100 -0.009 0.000 1.148 114 T CB -0.597 68.250 68.868 -0.036 0.000 0.863 114 T HN 0.132 nan 8.240 nan 0.000 0.436 115 V N 1.757 121.637 119.914 -0.058 0.000 2.287 115 V HA -0.133 3.986 4.120 -0.000 0.000 0.248 115 V C 2.562 178.577 176.094 -0.133 0.000 1.053 115 V CA 1.277 63.517 62.300 -0.100 0.000 1.027 115 V CB -0.622 31.124 31.823 -0.128 0.000 0.646 115 V HN 0.390 nan 8.190 nan 0.000 0.447 116 L N 0.089 121.241 121.223 -0.119 0.000 2.042 116 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 116 L C 2.178 179.001 176.870 -0.079 0.000 1.076 116 L CA 2.162 56.928 54.840 -0.123 0.000 0.749 116 L CB -1.761 40.236 42.059 -0.104 0.000 0.893 116 L HN 0.505 nan 8.230 nan 0.000 0.432 117 N N -1.053 117.620 118.700 -0.045 0.000 2.244 117 N HA -0.183 4.557 4.740 -0.000 0.000 0.183 117 N C 1.768 177.254 175.510 -0.040 0.000 1.016 117 N CA 0.601 53.633 53.050 -0.031 0.000 0.866 117 N CB 0.061 38.541 38.487 -0.011 0.000 0.980 117 N HN 0.451 nan 8.380 nan 0.000 0.430 118 Q N 0.663 120.433 119.800 -0.050 0.000 2.079 118 Q HA -0.053 4.286 4.340 -0.000 0.000 0.200 118 Q C 2.072 178.039 176.000 -0.055 0.000 0.974 118 Q CA 0.903 56.677 55.803 -0.048 0.000 0.840 118 Q CB -0.004 28.706 28.738 -0.046 0.000 0.898 118 Q HN 0.401 nan 8.270 nan 0.000 0.430 119 L N 0.483 121.658 121.223 -0.079 0.000 2.131 119 L HA -0.211 4.128 4.340 -0.000 0.000 0.210 119 L C 2.160 178.991 176.870 -0.066 0.000 1.092 119 L CA 1.266 56.056 54.840 -0.084 0.000 0.759 119 L CB -0.205 41.772 42.059 -0.137 0.000 0.903 119 L HN 0.149 nan 8.230 nan 0.000 0.435 120 K N -0.323 120.042 120.400 -0.059 0.000 2.137 120 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 120 K C 1.464 178.043 176.600 -0.035 0.000 1.052 120 K CA 1.254 57.514 56.287 -0.044 0.000 0.961 120 K CB 0.020 32.497 32.500 -0.038 0.000 0.741 120 K HN 0.309 nan 8.250 nan 0.000 0.452 121 N N 0.002 118.682 118.700 -0.034 0.000 2.368 121 N HA -0.049 4.691 4.740 -0.000 0.000 0.178 121 N C -0.324 175.168 175.510 -0.030 0.000 1.076 121 N CA 0.459 53.493 53.050 -0.028 0.000 0.889 121 N CB 0.686 39.160 38.487 -0.023 0.000 1.040 121 N HN -0.029 nan 8.380 nan 0.000 0.463 122 D N -0.288 120.091 120.400 -0.035 0.000 2.849 122 D HA 0.152 4.792 4.640 -0.000 0.000 0.314 122 D C -2.005 174.268 176.300 -0.044 0.000 1.210 122 D CA -1.875 52.103 54.000 -0.036 0.000 0.756 122 D CB 0.755 41.536 40.800 -0.030 0.000 1.222 122 D HN -0.044 nan 8.370 nan 0.000 0.521 123 P HA -0.108 nan 4.420 nan 0.000 0.219 123 P C 0.500 177.742 177.300 -0.097 0.000 1.146 123 P CA 0.874 63.932 63.100 -0.069 0.000 0.808 123 P CB 0.504 32.163 31.700 -0.069 0.000 0.779 124 D N -0.352 119.996 120.400 -0.087 0.000 2.355 124 D HA -0.014 4.626 4.640 -0.000 0.000 0.218 124 D C 0.893 177.151 176.300 -0.070 0.000 1.004 124 D CA 0.397 54.335 54.000 -0.102 0.000 0.880 124 D CB -0.174 40.582 40.800 -0.073 0.000 0.911 124 D HN 0.149 nan 8.370 nan 0.000 0.528 125 S N 0.450 116.122 115.700 -0.046 0.000 2.558 125 S HA -0.019 4.451 4.470 -0.000 0.000 0.291 125 S C 1.081 175.684 174.600 0.005 0.000 1.306 125 S CA -0.052 58.136 58.200 -0.019 0.000 1.056 125 S CB 0.622 63.812 63.200 -0.017 0.000 0.836 125 S HN 0.108 nan 8.310 nan 0.000 0.504 126 R N 2.665 123.178 120.500 0.022 0.000 2.427 126 R HA 0.224 4.564 4.340 -0.000 0.000 0.262 126 R C 0.718 177.047 176.300 0.048 0.000 0.943 126 R CA 0.045 56.179 56.100 0.057 0.000 1.081 126 R CB 0.246 30.579 30.300 0.055 0.000 1.166 126 R HN 0.550 nan 8.270 nan 0.000 0.534 127 R N 0.611 121.124 120.500 0.023 0.000 2.652 127 R HA 0.289 4.629 4.340 -0.000 0.000 0.372 127 R C -0.249 176.038 176.300 -0.022 0.000 1.104 127 R CA -0.133 55.968 56.100 0.000 0.000 1.072 127 R CB 0.621 30.911 30.300 -0.016 0.000 1.367 127 R HN 0.058 nan 8.270 nan 0.000 0.577 128 I N 2.275 122.853 120.570 0.013 0.000 2.278 128 I HA 0.201 4.371 4.170 -0.000 0.000 0.300 128 I C -0.175 175.938 176.117 -0.008 0.000 1.174 128 I CA 0.332 61.649 61.300 0.029 0.000 1.347 128 I CB -0.063 38.005 38.000 0.113 0.000 1.473 128 I HN 0.026 nan 8.210 nan 0.000 0.595 129 I N 5.069 125.541 120.570 -0.164 0.000 2.730 129 I HA 0.496 4.666 4.170 -0.000 0.000 0.298 129 I C -0.666 175.107 176.117 -0.573 0.000 1.089 129 I CA -0.965 60.081 61.300 -0.424 0.000 1.041 129 I CB 2.892 40.591 38.000 -0.502 0.000 1.235 129 I HN -0.013 nan 8.210 nan 0.000 0.423 130 V N 3.308 122.649 119.914 -0.955 0.000 2.531 130 V HA 0.458 4.578 4.120 -0.000 0.000 0.301 130 V C -0.467 175.111 176.094 -0.860 0.000 1.034 130 V CA -0.481 61.232 62.300 -0.979 0.000 0.865 130 V CB 1.782 32.652 31.823 -1.589 0.000 0.995 130 V HN 0.738 nan 8.190 nan 0.000 0.424 131 S N 3.084 118.565 115.700 -0.365 0.000 2.502 131 S HA 0.733 5.203 4.470 -0.000 0.000 0.304 131 S C 0.593 175.463 174.600 0.451 0.000 1.097 131 S CA 0.240 58.475 58.200 0.058 0.000 1.045 131 S CB 1.893 65.204 63.200 0.186 0.000 1.019 131 S HN 1.007 nan 8.310 nan 0.000 0.481 132 A N 4.449 127.617 122.820 0.580 0.000 2.348 132 A HA 0.247 4.567 4.320 -0.000 0.000 0.224 132 A C 0.564 178.380 177.584 0.387 0.000 1.227 132 A CA -0.438 51.917 52.037 0.529 0.000 0.885 132 A CB -0.026 19.302 19.000 0.547 0.000 0.933 132 A HN 0.867 nan 8.150 nan 0.000 0.506 133 W N 2.166 123.678 121.300 0.354 0.000 1.606 133 W HA 0.211 4.870 4.660 -0.000 0.000 0.455 133 W C -0.344 176.315 176.519 0.235 0.000 0.711 133 W CA -0.501 56.989 57.345 0.242 0.000 1.876 133 W CB -0.489 29.124 29.460 0.254 0.000 1.776 133 W HN 0.406 nan 8.180 nan 0.000 0.229 134 N N 2.530 121.085 118.700 -0.242 0.000 2.555 134 N HA 0.063 4.802 4.740 -0.000 0.000 0.244 134 N C 1.113 176.332 175.510 -0.484 0.000 1.114 134 N CA -0.292 52.413 53.050 -0.575 0.000 0.963 134 N CB 0.883 38.687 38.487 -1.138 0.000 1.276 134 N HN 0.026 nan 8.380 nan 0.000 0.510 135 V N 3.175 122.938 119.914 -0.252 0.000 2.317 135 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 135 V C 2.307 178.274 176.094 -0.211 0.000 1.065 135 V CA 2.287 64.463 62.300 -0.208 0.000 1.049 135 V CB -0.811 31.043 31.823 0.053 0.000 0.651 135 V HN 0.835 nan 8.190 nan 0.000 0.450 136 G N -1.246 107.438 108.800 -0.193 0.000 2.625 136 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.214 136 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.214 136 G C 1.184 175.950 174.900 -0.223 0.000 1.132 136 G CA 0.526 45.521 45.100 -0.176 0.000 0.782 136 G HN 0.620 nan 8.290 nan 0.000 0.538 137 E N -0.625 119.391 120.200 -0.308 0.000 2.630 137 E HA 0.221 4.571 4.350 -0.000 0.000 0.218 137 E C 1.913 178.342 176.600 -0.286 0.000 0.977 137 E CA -0.334 55.894 56.400 -0.286 0.000 1.038 137 E CB 0.362 29.860 29.700 -0.336 0.000 1.051 137 E HN 0.316 nan 8.360 nan 0.000 0.487 138 L N 2.138 123.163 121.223 -0.330 0.000 2.043 138 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 138 L C 2.317 179.065 176.870 -0.203 0.000 1.075 138 L CA 1.678 56.314 54.840 -0.341 0.000 0.752 138 L CB -0.560 41.257 42.059 -0.403 0.000 0.891 138 L HN 0.238 nan 8.230 nan 0.000 0.432 139 D N 0.173 120.484 120.400 -0.149 0.000 2.350 139 D HA -0.202 4.438 4.640 -0.000 0.000 0.216 139 D C 1.521 177.775 176.300 -0.077 0.000 0.968 139 D CA 1.049 54.995 54.000 -0.089 0.000 0.894 139 D CB -0.079 40.681 40.800 -0.067 0.000 0.909 139 D HN 0.368 nan 8.370 nan 0.000 0.520 140 K N -0.741 119.597 120.400 -0.105 0.000 2.361 140 K HA 0.216 4.536 4.320 -0.000 0.000 0.194 140 K C 0.770 177.322 176.600 -0.079 0.000 1.032 140 K CA -0.116 56.121 56.287 -0.084 0.000 1.048 140 K CB 0.491 32.931 32.500 -0.100 0.000 0.842 140 K HN 0.152 nan 8.250 nan 0.000 0.526 141 M N 0.422 119.958 119.600 -0.107 0.000 2.235 141 M HA 0.175 4.655 4.480 -0.000 0.000 0.351 141 M C 1.193 177.485 176.300 -0.014 0.000 1.178 141 M CA -0.265 54.978 55.300 -0.096 0.000 1.143 141 M CB 1.402 33.897 32.600 -0.175 0.000 1.530 141 M HN 0.048 nan 8.290 nan 0.000 0.461 142 A N 4.335 127.185 122.820 0.050 0.000 2.024 142 A HA 0.063 4.383 4.320 -0.000 0.000 0.220 142 A C 0.682 178.362 177.584 0.160 0.000 1.164 142 A CA 1.172 53.302 52.037 0.155 0.000 0.643 142 A CB -0.383 18.781 19.000 0.273 0.000 0.806 142 A HN 0.803 nan 8.150 nan 0.000 0.451 143 L N -5.977 115.295 121.223 0.082 0.000 2.612 143 L HA 0.787 5.127 4.340 -0.000 0.000 0.256 143 L C -0.417 176.439 176.870 -0.023 0.000 0.949 143 L CA -0.928 53.933 54.840 0.034 0.000 0.867 143 L CB 1.381 43.403 42.059 -0.063 0.000 1.417 143 L HN 0.047 nan 8.230 nan 0.000 0.414 144 A N 2.035 124.852 122.820 -0.006 0.000 2.462 144 A HA 0.642 4.962 4.320 -0.000 0.000 0.243 144 A C -2.288 175.332 177.584 0.060 0.000 1.076 144 A CA -1.019 50.996 52.037 -0.037 0.000 0.773 144 A CB -0.688 18.360 19.000 0.080 0.000 1.010 144 A HN 0.637 nan 8.150 nan 0.000 0.493 145 P HA 0.101 nan 4.420 nan 0.000 0.261 145 P C 0.223 177.776 177.300 0.421 0.000 1.183 145 P CA -0.195 62.941 63.100 0.059 0.000 0.761 145 P CB 0.454 32.176 31.700 0.038 0.000 0.785 146 C N 1.624 121.202 119.300 0.463 0.000 2.564 146 C HA -0.014 4.446 4.460 -0.000 0.000 0.281 146 C C 1.176 176.452 174.990 0.475 0.000 1.314 146 C CA 0.484 59.766 59.018 0.440 0.000 1.706 146 C CB -1.694 26.302 27.740 0.427 0.000 2.109 146 C HN 0.689 nan 8.230 nan 0.000 0.502 147 H N -0.336 119.068 119.070 0.556 0.000 2.908 147 H HA 0.619 5.175 4.556 -0.000 0.000 0.269 147 H C 0.536 176.275 175.328 0.686 0.000 1.303 147 H CA 0.201 56.539 56.048 0.482 0.000 1.341 147 H CB 0.373 30.404 29.762 0.449 0.000 1.519 147 H HN 0.234 nan 8.280 nan 0.000 0.505 148 A N 3.716 126.893 122.820 0.595 0.000 1.943 148 A HA 0.165 4.485 4.320 -0.000 0.000 0.213 148 A C 0.059 178.072 177.584 0.714 0.000 1.181 148 A CA 0.427 52.852 52.037 0.646 0.000 0.653 148 A CB 0.087 19.408 19.000 0.536 0.000 0.833 148 A HN 0.626 nan 8.150 nan 0.000 0.451 149 F N -0.248 119.966 119.950 0.440 0.000 2.635 149 F HA 0.527 5.053 4.527 -0.000 0.000 0.314 149 F C -1.776 174.223 175.800 0.331 0.000 1.119 149 F CA -1.948 56.233 58.000 0.302 0.000 1.000 149 F CB 1.321 40.409 39.000 0.147 0.000 1.278 149 F HN 0.188 nan 8.300 nan 0.000 0.446 150 F N 3.074 122.908 119.950 -0.194 0.000 2.599 150 F HA 0.735 5.262 4.527 -0.000 0.000 0.311 150 F C -1.494 174.066 175.800 -0.400 0.000 1.076 150 F CA -0.934 56.945 58.000 -0.202 0.000 0.937 150 F CB 1.743 40.638 39.000 -0.176 0.000 1.282 150 F HN 0.650 nan 8.300 nan 0.000 0.460 151 Q N 1.914 121.615 119.800 -0.165 0.000 2.372 151 Q HA 0.601 4.941 4.340 -0.000 0.000 0.273 151 Q C -2.209 173.650 176.000 -0.234 0.000 1.078 151 Q CA -0.638 55.047 55.803 -0.197 0.000 0.806 151 Q CB 2.310 31.042 28.738 -0.011 0.000 1.332 151 Q HN 0.718 nan 8.270 nan 0.000 0.435 152 F N 1.890 121.902 119.950 0.102 0.000 2.483 152 F HA 0.591 5.118 4.527 -0.000 0.000 0.329 152 F C -0.689 175.228 175.800 0.195 0.000 1.064 152 F CA -0.485 57.605 58.000 0.151 0.000 0.986 152 F CB 1.412 40.471 39.000 0.099 0.000 1.218 152 F HN 0.533 nan 8.300 nan 0.000 0.484 153 Y N 0.537 120.982 120.300 0.243 0.000 2.519 153 Y HA 0.676 5.226 4.550 -0.000 0.000 0.336 153 Y C -2.012 173.957 175.900 0.115 0.000 1.089 153 Y CA -1.097 57.082 58.100 0.131 0.000 1.025 153 Y CB 1.553 40.063 38.460 0.083 0.000 1.318 153 Y HN 0.341 nan 8.280 nan 0.000 0.452 154 V N 4.604 124.315 119.914 -0.338 0.000 2.588 154 V HA 0.971 5.091 4.120 -0.000 0.000 0.304 154 V C -0.792 175.071 176.094 -0.384 0.000 1.042 154 V CA -0.191 61.979 62.300 -0.217 0.000 0.877 154 V CB 1.233 32.979 31.823 -0.128 0.000 0.996 154 V HN 0.999 nan 8.190 nan 0.000 0.425 155 A N 2.692 125.437 122.820 -0.126 0.000 2.540 155 A HA 0.700 5.020 4.320 -0.000 0.000 0.297 155 A C -0.437 177.159 177.584 0.021 0.000 1.056 155 A CA -0.515 51.486 52.037 -0.059 0.000 0.700 155 A CB 1.149 20.196 19.000 0.079 0.000 1.280 155 A HN 0.828 nan 8.150 nan 0.000 0.398 156 D N 1.172 121.577 120.400 0.007 0.000 2.708 156 D HA -0.117 4.523 4.640 -0.000 0.000 0.236 156 D C 1.209 177.519 176.300 0.018 0.000 1.146 156 D CA 3.156 57.167 54.000 0.018 0.000 0.662 156 D CB -1.160 39.662 40.800 0.037 0.000 1.059 156 D HN 2.255 nan 8.370 nan 0.000 0.428 157 G N -0.805 107.998 108.800 0.004 0.000 2.168 157 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.257 157 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.257 157 G C 0.253 175.164 174.900 0.019 0.000 0.997 157 G CA 0.842 45.945 45.100 0.006 0.000 0.708 157 G HN 0.513 nan 8.290 nan 0.000 0.520 158 K N -0.731 119.690 120.400 0.035 0.000 2.259 158 K HA 0.672 4.992 4.320 -0.000 0.000 0.252 158 K C -0.666 175.985 176.600 0.085 0.000 0.936 158 K CA -1.093 55.229 56.287 0.058 0.000 0.810 158 K CB 2.222 34.768 32.500 0.077 0.000 1.143 158 K HN 0.100 nan 8.250 nan 0.000 0.427 159 L N 1.658 122.936 121.223 0.092 0.000 2.272 159 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 159 L C -0.862 176.138 176.870 0.216 0.000 1.032 159 L CA 0.357 55.285 54.840 0.148 0.000 0.810 159 L CB 1.436 43.558 42.059 0.105 0.000 1.205 159 L HN 0.507 nan 8.230 nan 0.000 0.422 160 S N 3.386 119.267 115.700 0.302 0.000 2.648 160 S HA 0.752 5.222 4.470 -0.000 0.000 0.305 160 S C -1.324 173.469 174.600 0.320 0.000 1.094 160 S CA -0.594 57.776 58.200 0.283 0.000 0.983 160 S CB 1.690 65.027 63.200 0.229 0.000 1.101 160 S HN 0.844 nan 8.310 nan 0.000 0.514 161 C N 1.820 121.256 119.300 0.227 0.000 2.782 161 C HA 0.666 5.126 4.460 -0.000 0.000 0.328 161 C C -1.372 173.644 174.990 0.042 0.000 1.145 161 C CA -0.337 58.723 59.018 0.071 0.000 1.358 161 C CB 1.007 28.786 27.740 0.064 0.000 1.841 161 C HN 0.974 nan 8.230 nan 0.000 0.477 162 Q N 3.641 123.401 119.800 -0.066 0.000 2.340 162 Q HA 0.733 5.073 4.340 -0.000 0.000 0.268 162 Q C -1.644 174.308 176.000 -0.080 0.000 1.031 162 Q CA -0.646 55.072 55.803 -0.142 0.000 0.804 162 Q CB 1.833 30.500 28.738 -0.119 0.000 1.286 162 Q HN 0.804 nan 8.270 nan 0.000 0.448 163 L N 4.174 125.279 121.223 -0.197 0.000 2.329 163 L HA 0.470 4.810 4.340 -0.000 0.000 0.279 163 L C -1.964 174.778 176.870 -0.214 0.000 1.014 163 L CA -0.497 54.252 54.840 -0.150 0.000 0.814 163 L CB 1.440 43.332 42.059 -0.278 0.000 1.257 163 L HN 0.709 nan 8.230 nan 0.000 0.424 164 Y N 4.095 124.333 120.300 -0.104 0.000 2.369 164 Y HA 0.431 4.981 4.550 -0.000 0.000 0.337 164 Y C -0.332 175.492 175.900 -0.128 0.000 0.961 164 Y CA -0.145 57.838 58.100 -0.195 0.000 1.186 164 Y CB 0.889 39.283 38.460 -0.110 0.000 1.139 164 Y HN 0.726 nan 8.280 nan 0.000 0.494 165 Q N 5.932 125.321 119.800 -0.685 0.000 2.398 165 Q HA 0.220 4.559 4.340 -0.000 0.000 0.251 165 Q C 0.801 176.574 176.000 -0.379 0.000 0.999 165 Q CA -0.697 54.949 55.803 -0.261 0.000 0.874 165 Q CB 0.755 29.460 28.738 -0.056 0.000 1.215 165 Q HN 0.931 nan 8.270 nan 0.000 0.470 166 R N 1.164 121.635 120.500 -0.048 0.000 2.148 166 R HA 0.059 4.399 4.340 -0.000 0.000 0.227 166 R C 0.337 176.711 176.300 0.122 0.000 1.103 166 R CA 0.707 56.843 56.100 0.060 0.000 0.983 166 R CB 0.246 30.637 30.300 0.152 0.000 0.874 166 R HN 0.241 nan 8.270 nan 0.000 0.451 167 S N -0.985 114.830 115.700 0.191 0.000 2.619 167 S HA 0.527 4.997 4.470 -0.000 0.000 0.280 167 S C -1.729 173.053 174.600 0.303 0.000 1.150 167 S CA -0.773 57.605 58.200 0.296 0.000 0.978 167 S CB 1.558 64.950 63.200 0.320 0.000 1.041 167 S HN 0.368 nan 8.310 nan 0.000 0.485 168 C N 4.861 124.298 119.300 0.228 0.000 2.432 168 C HA 0.556 5.015 4.460 -0.000 0.000 0.334 168 C C -0.841 173.901 174.990 -0.413 0.000 1.155 168 C CA -0.678 58.388 59.018 0.080 0.000 1.335 168 C CB 0.702 28.628 27.740 0.310 0.000 1.964 168 C HN 0.944 nan 8.230 nan 0.000 0.444 169 D N 4.612 124.930 120.400 -0.135 0.000 2.402 169 D HA 0.115 4.755 4.640 -0.000 0.000 0.235 169 D C 1.213 177.530 176.300 0.028 0.000 1.226 169 D CA 0.196 54.161 54.000 -0.059 0.000 0.918 169 D CB 1.273 42.279 40.800 0.344 0.000 1.043 169 D HN 0.504 nan 8.370 nan 0.000 0.506 170 V N 4.683 124.557 119.914 -0.066 0.000 2.324 170 V HA -0.252 3.867 4.120 -0.000 0.000 0.250 170 V C 2.019 178.219 176.094 0.177 0.000 1.060 170 V CA 1.572 63.870 62.300 -0.003 0.000 1.042 170 V CB -0.729 31.024 31.823 -0.116 0.000 0.650 170 V HN 0.564 nan 8.190 nan 0.000 0.450 171 F N -0.399 119.633 119.950 0.136 0.000 2.118 171 F HA -0.044 4.482 4.527 -0.000 0.000 0.293 171 F C 2.024 177.897 175.800 0.122 0.000 1.102 171 F CA 1.679 59.769 58.000 0.151 0.000 1.247 171 F CB 0.005 39.047 39.000 0.071 0.000 1.017 171 F HN -0.031 nan 8.300 nan 0.000 0.475 172 L N -0.821 120.532 121.223 0.218 0.000 2.145 172 L HA 0.090 4.430 4.340 -0.000 0.000 0.201 172 L C 2.676 179.582 176.870 0.059 0.000 1.075 172 L CA 1.136 56.026 54.840 0.084 0.000 0.773 172 L CB -1.342 40.859 42.059 0.236 0.000 0.936 172 L HN 0.286 nan 8.230 nan 0.000 0.451 173 G N -0.085 108.790 108.800 0.125 0.000 2.395 173 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.214 173 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.214 173 G C 1.516 176.498 174.900 0.136 0.000 1.177 173 G CA 0.248 45.418 45.100 0.117 0.000 0.794 173 G HN 0.106 nan 8.290 nan 0.000 0.532 174 L N 1.888 123.169 121.223 0.097 0.000 1.997 174 L HA -0.018 4.322 4.340 -0.000 0.000 0.216 174 L C 0.083 176.911 176.870 -0.071 0.000 1.074 174 L CA 2.128 56.978 54.840 0.018 0.000 0.763 174 L CB -1.148 40.902 42.059 -0.015 0.000 0.890 174 L HN 0.108 nan 8.230 nan 0.000 0.434 175 P HA -0.192 nan 4.420 nan 0.000 0.215 175 P C 1.696 178.888 177.300 -0.180 0.000 1.153 175 P CA 1.509 64.412 63.100 -0.328 0.000 0.853 175 P CB -0.157 31.297 31.700 -0.409 0.000 0.788 176 F N 0.264 120.114 119.950 -0.166 0.000 2.075 176 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 176 F C 2.013 177.764 175.800 -0.081 0.000 1.113 176 F CA 1.803 59.741 58.000 -0.102 0.000 1.218 176 F CB -0.972 38.004 39.000 -0.040 0.000 0.984 176 F HN -0.087 nan 8.300 nan 0.000 0.472 177 N N 0.201 119.019 118.700 0.196 0.000 2.104 177 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 177 N C 1.907 177.480 175.510 0.104 0.000 1.024 177 N CA 1.567 54.732 53.050 0.192 0.000 0.853 177 N CB -0.251 38.411 38.487 0.292 0.000 1.008 177 N HN 0.229 nan 8.380 nan 0.000 0.424 178 I N 1.185 121.730 120.570 -0.041 0.000 2.179 178 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 178 I C 2.537 178.364 176.117 -0.482 0.000 1.088 178 I CA 0.925 62.100 61.300 -0.209 0.000 1.357 178 I CB -0.386 37.404 38.000 -0.350 0.000 1.051 178 I HN 0.176 nan 8.210 nan 0.000 0.409 179 A N -0.278 122.280 122.820 -0.436 0.000 1.902 179 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 179 A C 2.487 179.898 177.584 -0.289 0.000 1.181 179 A CA 2.198 53.955 52.037 -0.466 0.000 0.623 179 A CB -0.864 17.929 19.000 -0.344 0.000 0.818 179 A HN 0.399 nan 8.150 nan 0.000 0.443 180 S N -1.571 113.984 115.700 -0.241 0.000 2.353 180 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 180 S C 1.917 176.307 174.600 -0.350 0.000 1.035 180 S CA 1.863 59.921 58.200 -0.238 0.000 1.025 180 S CB -0.538 62.558 63.200 -0.173 0.000 0.902 180 S HN 0.614 nan 8.310 nan 0.000 0.440 181 Y N 1.444 121.508 120.300 -0.394 0.000 2.314 181 Y HA 0.133 4.683 4.550 -0.000 0.000 0.293 181 Y C 2.645 178.228 175.900 -0.528 0.000 1.129 181 Y CA 0.726 58.524 58.100 -0.504 0.000 1.201 181 Y CB -0.669 37.366 38.460 -0.708 0.000 0.999 181 Y HN 0.373 nan 8.280 nan 0.000 0.541 182 A N -0.176 122.319 122.820 -0.541 0.000 1.902 182 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 182 A C 2.147 179.797 177.584 0.109 0.000 1.181 182 A CA 1.625 53.470 52.037 -0.320 0.000 0.623 182 A CB -1.012 17.602 19.000 -0.643 0.000 0.818 182 A HN 0.414 nan 8.150 nan 0.000 0.443 183 L N -0.673 120.607 121.223 0.096 0.000 2.017 183 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 183 L C 2.248 179.114 176.870 -0.006 0.000 1.073 183 L CA 2.136 57.019 54.840 0.071 0.000 0.745 183 L CB -0.738 41.211 42.059 -0.183 0.000 0.894 183 L HN 0.351 nan 8.230 nan 0.000 0.432 184 L N -1.160 120.022 121.223 -0.069 0.000 2.079 184 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 184 L C 2.377 179.298 176.870 0.086 0.000 1.081 184 L CA 1.788 56.616 54.840 -0.021 0.000 0.752 184 L CB -0.689 41.346 42.059 -0.041 0.000 0.896 184 L HN 0.137 nan 8.230 nan 0.000 0.433 185 V N -0.575 119.429 119.914 0.150 0.000 2.343 185 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 185 V C 2.560 178.703 176.094 0.082 0.000 1.051 185 V CA 1.998 64.414 62.300 0.193 0.000 1.036 185 V CB -0.964 30.970 31.823 0.184 0.000 0.654 185 V HN 0.571 nan 8.190 nan 0.000 0.451 186 H N -0.762 118.355 119.070 0.079 0.000 2.353 186 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 186 H C 2.380 177.728 175.328 0.034 0.000 1.090 186 H CA 2.109 58.200 56.048 0.073 0.000 1.327 186 H CB -0.074 29.740 29.762 0.087 0.000 1.383 186 H HN 0.387 nan 8.280 nan 0.000 0.508 187 M N -0.373 119.275 119.600 0.079 0.000 2.099 187 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 187 M C 2.607 178.894 176.300 -0.023 0.000 1.067 187 M CA 1.396 56.641 55.300 -0.091 0.000 1.124 187 M CB -0.121 32.233 32.600 -0.410 0.000 1.353 187 M HN 0.153 nan 8.290 nan 0.000 0.410 188 M N -0.045 119.524 119.600 -0.051 0.000 2.086 188 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 188 M C 2.546 178.809 176.300 -0.061 0.000 1.067 188 M CA 1.818 57.055 55.300 -0.105 0.000 1.116 188 M CB -0.998 31.463 32.600 -0.233 0.000 1.348 188 M HN 0.397 nan 8.290 nan 0.000 0.407 189 A N 0.036 122.844 122.820 -0.021 0.000 1.908 189 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 189 A C 2.083 179.678 177.584 0.019 0.000 1.181 189 A CA 2.095 54.128 52.037 -0.007 0.000 0.627 189 A CB -0.954 18.039 19.000 -0.012 0.000 0.818 189 A HN 0.625 nan 8.150 nan 0.000 0.445 190 Q N -1.206 118.630 119.800 0.061 0.000 2.050 190 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 190 Q C 2.070 178.108 176.000 0.064 0.000 0.980 190 Q CA 1.624 57.479 55.803 0.086 0.000 0.840 190 Q CB -0.147 28.688 28.738 0.162 0.000 0.898 190 Q HN 0.611 nan 8.270 nan 0.000 0.424 191 Q N -0.794 119.046 119.800 0.066 0.000 2.291 191 Q HA -0.082 4.257 4.340 -0.000 0.000 0.205 191 Q C 1.511 177.505 176.000 -0.009 0.000 0.970 191 Q CA 0.854 56.675 55.803 0.030 0.000 0.876 191 Q CB 0.100 28.851 28.738 0.022 0.000 0.935 191 Q HN 0.449 nan 8.270 nan 0.000 0.455 192 C N 0.752 120.041 119.300 -0.019 0.000 2.884 192 C HA 0.134 4.594 4.460 -0.000 0.000 0.287 192 C C 0.010 174.990 174.990 -0.017 0.000 1.310 192 C CA -0.759 58.240 59.018 -0.032 0.000 1.725 192 C CB -0.430 27.276 27.740 -0.058 0.000 2.060 192 C HN 0.435 nan 8.230 nan 0.000 0.618 193 D N 1.334 121.732 120.400 -0.003 0.000 2.689 193 D HA -0.151 4.489 4.640 -0.000 0.000 0.237 193 D C -0.277 176.023 176.300 0.001 0.000 1.148 193 D CA 0.930 54.931 54.000 0.002 0.000 0.656 193 D CB -0.902 39.897 40.800 -0.002 0.000 1.050 193 D HN 0.486 nan 8.370 nan 0.000 0.426 194 L N -0.204 121.020 121.223 0.002 0.000 2.303 194 L HA 0.401 4.741 4.340 -0.000 0.000 0.266 194 L C 0.912 177.788 176.870 0.011 0.000 1.011 194 L CA -1.009 53.833 54.840 0.004 0.000 0.818 194 L CB 1.624 43.682 42.059 -0.002 0.000 1.326 194 L HN -0.234 nan 8.230 nan 0.000 0.435 195 E N 0.735 120.944 120.200 0.015 0.000 2.280 195 E HA 0.344 4.694 4.350 -0.000 0.000 0.264 195 E C -0.731 175.870 176.600 0.002 0.000 1.064 195 E CA -0.570 55.839 56.400 0.016 0.000 0.900 195 E CB 1.998 31.714 29.700 0.026 0.000 1.123 195 E HN 0.324 nan 8.360 nan 0.000 0.418 196 V N -1.099 118.797 119.914 -0.030 0.000 2.649 196 V HA 0.699 4.819 4.120 -0.000 0.000 0.292 196 V C 0.604 176.708 176.094 0.016 0.000 1.055 196 V CA 0.045 62.304 62.300 -0.069 0.000 1.023 196 V CB 0.972 32.628 31.823 -0.278 0.000 0.992 196 V HN 0.681 nan 8.190 nan 0.000 0.480 197 G N 3.062 111.899 108.800 0.062 0.000 3.441 197 G HA2 0.403 4.363 3.960 -0.000 0.000 0.195 197 G HA3 0.403 4.363 3.960 -0.000 0.000 0.195 197 G C -0.631 174.341 174.900 0.120 0.000 1.633 197 G CA -0.343 44.817 45.100 0.100 0.000 0.895 197 G HN 0.717 nan 8.290 nan 0.000 0.654 198 D N -0.383 120.101 120.400 0.139 0.000 2.228 198 D HA 0.460 5.100 4.640 -0.000 0.000 0.247 198 D C -1.478 174.964 176.300 0.237 0.000 0.995 198 D CA -0.252 53.842 54.000 0.156 0.000 0.903 198 D CB 2.464 43.307 40.800 0.072 0.000 1.205 198 D HN 0.063 nan 8.370 nan 0.000 0.459 199 F N 1.770 121.808 119.950 0.146 0.000 2.402 199 F HA 0.367 4.894 4.527 -0.000 0.000 0.355 199 F C -1.129 174.794 175.800 0.204 0.000 1.123 199 F CA -0.857 57.242 58.000 0.166 0.000 1.021 199 F CB 0.911 40.024 39.000 0.187 0.000 1.160 199 F HN -0.030 nan 8.300 nan 0.000 0.451 200 V N 6.922 126.537 119.914 -0.499 0.000 2.370 200 V HA 0.152 4.272 4.120 -0.000 0.000 0.279 200 V C -0.989 174.672 176.094 -0.721 0.000 1.029 200 V CA -0.685 61.338 62.300 -0.463 0.000 0.870 200 V CB 1.091 32.747 31.823 -0.279 0.000 0.984 200 V HN 0.832 nan 8.190 nan 0.000 0.451 201 W N 4.609 125.520 121.300 -0.648 0.000 2.429 201 W HA 0.637 5.297 4.660 0.000 0.000 0.314 201 W C -0.162 176.203 176.519 -0.257 0.000 1.062 201 W CA -0.105 56.964 57.345 -0.460 0.000 1.211 201 W CB 1.596 30.977 29.460 -0.132 0.000 1.305 201 W HN 0.523 nan 8.180 nan 0.000 0.476 202 T N 4.947 118.899 114.554 -1.004 0.000 2.812 202 T HA 0.617 4.967 4.350 -0.000 0.000 0.282 202 T C -0.123 173.594 174.700 -1.638 0.000 0.990 202 T CA -0.492 61.035 62.100 -0.956 0.000 0.960 202 T CB 1.337 69.887 68.868 -0.531 0.000 0.948 202 T HN 0.582 nan 8.240 nan 0.000 0.438 203 G N 0.906 108.870 108.800 -1.393 0.000 2.453 203 G HA2 0.637 4.597 3.960 -0.000 0.000 0.323 203 G HA3 0.637 4.597 3.960 -0.000 0.000 0.323 203 G C 0.414 174.890 174.900 -0.707 0.000 1.198 203 G CA -0.538 43.876 45.100 -1.142 0.000 0.959 203 G HN 0.810 nan 8.290 nan 0.000 0.482 204 G N -0.413 108.059 108.800 -0.546 0.000 2.992 204 G HA2 0.191 4.151 3.960 -0.000 0.000 0.195 204 G HA3 0.191 4.151 3.960 -0.000 0.000 0.195 204 G C -0.111 174.830 174.900 0.068 0.000 2.032 204 G CA -0.002 44.923 45.100 -0.293 0.000 0.831 204 G HN 0.564 nan 8.290 nan 0.000 0.647 205 D N 1.634 122.226 120.400 0.321 0.000 2.359 205 D HA 0.233 4.873 4.640 -0.000 0.000 0.250 205 D C -0.502 176.005 176.300 0.344 0.000 1.264 205 D CA 0.218 54.442 54.000 0.373 0.000 0.911 205 D CB 0.052 41.022 40.800 0.284 0.000 1.056 205 D HN -0.029 nan 8.370 nan 0.000 0.499 206 T N 5.678 120.386 114.554 0.256 0.000 2.743 206 T HA 0.275 4.625 4.350 -0.000 0.000 0.292 206 T C -0.024 174.735 174.700 0.098 0.000 0.972 206 T CA -0.682 61.508 62.100 0.150 0.000 0.967 206 T CB 0.702 69.664 68.868 0.156 0.000 0.926 206 T HN 0.430 nan 8.240 nan 0.000 0.459 207 H N 1.864 120.931 119.070 -0.005 0.000 2.946 207 H HA 0.658 5.214 4.556 -0.000 0.000 0.365 207 H C -1.570 173.694 175.328 -0.108 0.000 1.197 207 H CA -1.512 54.483 56.048 -0.089 0.000 1.131 207 H CB 1.190 30.845 29.762 -0.178 0.000 1.849 207 H HN 0.357 nan 8.280 nan 0.000 0.555 208 L N 2.134 123.346 121.223 -0.018 0.000 2.349 208 L HA 0.270 4.610 4.340 -0.000 0.000 0.278 208 L C -0.861 175.996 176.870 -0.021 0.000 0.996 208 L CA -0.977 53.868 54.840 0.009 0.000 0.825 208 L CB 1.276 43.340 42.059 0.008 0.000 1.243 208 L HN 0.475 nan 8.230 nan 0.000 0.412 209 Y N 1.164 121.495 120.300 0.051 0.000 2.411 209 Y HA -0.089 4.461 4.550 -0.000 0.000 0.333 209 Y C 1.814 177.643 175.900 -0.118 0.000 1.186 209 Y CA 0.559 58.589 58.100 -0.117 0.000 1.381 209 Y CB 1.307 39.484 38.460 -0.471 0.000 1.273 209 Y HN 0.749 nan 8.280 nan 0.000 0.546 210 S N 0.950 116.707 115.700 0.095 0.000 2.387 210 S HA -0.256 4.214 4.470 -0.000 0.000 0.230 210 S C 1.194 175.815 174.600 0.034 0.000 1.035 210 S CA 1.554 59.784 58.200 0.050 0.000 1.014 210 S CB -0.442 62.788 63.200 0.049 0.000 0.836 210 S HN 0.844 nan 8.310 nan 0.000 0.466 211 N N 0.708 119.412 118.700 0.006 0.000 2.362 211 N HA -0.011 4.729 4.740 -0.000 0.000 0.204 211 N C 0.355 175.939 175.510 0.122 0.000 1.166 211 N CA 0.195 53.258 53.050 0.021 0.000 0.831 211 N CB -0.850 37.632 38.487 -0.007 0.000 1.008 211 N HN 0.728 nan 8.380 nan 0.000 0.472 212 H N -0.963 118.079 119.070 -0.047 0.000 2.923 212 H HA 0.291 4.847 4.556 -0.000 0.000 0.268 212 H C 1.145 176.320 175.328 -0.255 0.000 1.148 212 H CA -0.544 55.374 56.048 -0.216 0.000 1.146 212 H CB 0.688 30.356 29.762 -0.157 0.000 1.607 212 H HN 0.010 nan 8.280 nan 0.000 0.566 213 M N 0.654 120.237 119.600 -0.028 0.000 2.117 213 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 213 M C 1.280 177.528 176.300 -0.086 0.000 1.065 213 M CA 1.300 56.538 55.300 -0.103 0.000 1.114 213 M CB -0.458 32.141 32.600 -0.001 0.000 1.361 213 M HN 0.315 nan 8.290 nan 0.000 0.408 214 D N 0.181 120.585 120.400 0.007 0.000 2.097 214 D HA -0.163 4.477 4.640 -0.000 0.000 0.195 214 D C 2.088 178.376 176.300 -0.020 0.000 0.989 214 D CA 1.263 55.299 54.000 0.060 0.000 0.827 214 D CB -0.269 40.548 40.800 0.028 0.000 0.966 214 D HN 0.363 nan 8.370 nan 0.000 0.456 215 Q N 0.061 119.756 119.800 -0.175 0.000 2.124 215 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 215 Q C 2.217 178.119 176.000 -0.163 0.000 0.977 215 Q CA 1.359 57.002 55.803 -0.267 0.000 0.850 215 Q CB -0.497 27.768 28.738 -0.788 0.000 0.901 215 Q HN 0.197 nan 8.270 nan 0.000 0.429 216 T N -0.037 114.379 114.554 -0.232 0.000 2.708 216 T HA -0.139 4.210 4.350 -0.000 0.000 0.266 216 T C 1.367 176.019 174.700 -0.081 0.000 1.037 216 T CA 1.329 63.363 62.100 -0.109 0.000 1.146 216 T CB -0.281 68.459 68.868 -0.213 0.000 0.865 216 T HN 0.362 nan 8.240 nan 0.000 0.435 217 H N 0.589 119.658 119.070 -0.002 0.000 2.387 217 H HA 0.008 4.564 4.556 -0.000 0.000 0.299 217 H C 2.301 177.635 175.328 0.010 0.000 1.090 217 H CA 1.100 57.149 56.048 0.003 0.000 1.332 217 H CB -0.646 29.113 29.762 -0.004 0.000 1.386 217 H HN 0.192 nan 8.280 nan 0.000 0.516 218 L N 1.178 122.477 121.223 0.127 0.000 2.017 218 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 218 L C 2.563 179.472 176.870 0.065 0.000 1.073 218 L CA 1.817 56.707 54.840 0.084 0.000 0.745 218 L CB -0.746 41.356 42.059 0.072 0.000 0.894 218 L HN 0.150 nan 8.230 nan 0.000 0.432 219 Q N -0.826 119.030 119.800 0.093 0.000 2.124 219 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 219 Q C 2.208 178.227 176.000 0.032 0.000 0.977 219 Q CA 1.737 57.588 55.803 0.080 0.000 0.850 219 Q CB -0.197 28.661 28.738 0.201 0.000 0.901 219 Q HN 0.629 nan 8.270 nan 0.000 0.429 220 L N 0.512 121.764 121.223 0.048 0.000 2.275 220 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 220 L C 2.269 179.152 176.870 0.022 0.000 1.119 220 L CA 1.073 55.932 54.840 0.031 0.000 0.790 220 L CB -0.281 41.803 42.059 0.041 0.000 0.919 220 L HN 0.309 nan 8.230 nan 0.000 0.443 221 S N -0.996 114.717 115.700 0.022 0.000 2.603 221 S HA 0.060 4.530 4.470 -0.000 0.000 0.220 221 S C 0.866 175.453 174.600 -0.021 0.000 0.967 221 S CA -0.307 57.901 58.200 0.014 0.000 0.920 221 S CB -0.040 63.177 63.200 0.028 0.000 0.773 221 S HN 0.303 nan 8.310 nan 0.000 0.529 222 R N 1.442 121.890 120.500 -0.087 0.000 2.474 222 R HA 0.446 4.786 4.340 -0.000 0.000 0.295 222 R C -0.606 175.604 176.300 -0.150 0.000 0.980 222 R CA -0.588 55.373 56.100 -0.232 0.000 0.934 222 R CB 0.785 30.713 30.300 -0.620 0.000 1.101 222 R HN 0.287 nan 8.270 nan 0.000 0.469 223 E N 4.171 124.349 120.200 -0.038 0.000 2.227 223 E HA 0.208 4.558 4.350 -0.000 0.000 0.282 223 E C -2.075 174.600 176.600 0.124 0.000 1.015 223 E CA -1.927 54.509 56.400 0.060 0.000 0.823 223 E CB 1.217 30.975 29.700 0.098 0.000 1.081 223 E HN 0.350 nan 8.360 nan 0.000 0.396 224 P HA 0.124 nan 4.420 nan 0.000 0.270 224 P C -0.412 176.959 177.300 0.119 0.000 1.223 224 P CA -0.022 63.144 63.100 0.109 0.000 0.785 224 P CB 1.122 32.876 31.700 0.090 0.000 0.923 225 R N 0.876 121.442 120.500 0.110 0.000 2.892 225 R HA 0.556 4.896 4.340 -0.000 0.000 0.265 225 R C -2.293 174.050 176.300 0.071 0.000 1.025 225 R CA -2.148 53.997 56.100 0.075 0.000 0.982 225 R CB 0.043 30.366 30.300 0.039 0.000 1.185 225 R HN 0.316 nan 8.270 nan 0.000 0.484 226 P HA -0.058 nan 4.420 nan 0.000 0.261 226 P C -0.576 176.776 177.300 0.087 0.000 1.173 226 P CA 0.382 63.522 63.100 0.065 0.000 0.760 226 P CB 0.389 32.119 31.700 0.050 0.000 0.783 227 L N 5.589 126.869 121.223 0.094 0.000 2.461 227 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 227 L C -1.291 175.652 176.870 0.122 0.000 1.197 227 L CA -1.640 53.267 54.840 0.112 0.000 0.836 227 L CB -0.047 42.066 42.059 0.091 0.000 1.105 227 L HN 0.345 nan 8.230 nan 0.000 0.477 228 P HA 0.136 nan 4.420 nan 0.000 0.286 228 P C -1.279 176.073 177.300 0.088 0.000 1.293 228 P CA -0.547 62.625 63.100 0.120 0.000 0.770 228 P CB 0.950 32.719 31.700 0.115 0.000 1.206 229 K N 0.171 120.586 120.400 0.025 0.000 2.376 229 K HA 0.396 4.716 4.320 -0.000 0.000 0.257 229 K C -0.925 175.600 176.600 -0.126 0.000 0.939 229 K CA -0.973 55.313 56.287 -0.001 0.000 0.809 229 K CB 1.108 33.616 32.500 0.012 0.000 1.121 229 K HN 0.268 nan 8.250 nan 0.000 0.425 230 L N 5.287 126.373 121.223 -0.227 0.000 2.305 230 L HA 0.402 4.742 4.340 -0.000 0.000 0.281 230 L C -1.227 175.492 176.870 -0.252 0.000 1.085 230 L CA -0.018 54.556 54.840 -0.444 0.000 0.813 230 L CB 0.642 42.186 42.059 -0.859 0.000 1.157 230 L HN 0.505 nan 8.230 nan 0.000 0.436 231 I N 6.234 126.685 120.570 -0.198 0.000 2.436 231 I HA 0.389 4.558 4.170 -0.000 0.000 0.289 231 I C -0.415 175.644 176.117 -0.097 0.000 1.010 231 I CA -0.097 61.136 61.300 -0.111 0.000 1.098 231 I CB 1.661 39.605 38.000 -0.092 0.000 1.266 231 I HN 0.423 nan 8.210 nan 0.000 0.434 232 I N 6.582 127.116 120.570 -0.061 0.000 2.330 232 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 232 I C 0.773 176.827 176.117 -0.105 0.000 1.025 232 I CA -0.547 60.700 61.300 -0.088 0.000 1.197 232 I CB 1.009 39.020 38.000 0.018 0.000 1.358 232 I HN 0.586 nan 8.210 nan 0.000 0.467 233 K N 4.484 124.788 120.400 -0.159 0.000 2.432 233 K HA 0.090 4.410 4.320 -0.000 0.000 0.196 233 K C 0.601 177.125 176.600 -0.127 0.000 1.038 233 K CA 0.552 56.762 56.287 -0.129 0.000 0.986 233 K CB 0.175 32.593 32.500 -0.137 0.000 0.782 233 K HN 0.431 nan 8.250 nan 0.000 0.485 234 R N 0.777 121.182 120.500 -0.159 0.000 2.584 234 R HA 0.190 4.530 4.340 -0.000 0.000 0.276 234 R C -1.656 174.532 176.300 -0.186 0.000 1.046 234 R CA -0.661 55.343 56.100 -0.160 0.000 0.906 234 R CB 1.245 31.436 30.300 -0.182 0.000 1.215 234 R HN -0.178 nan 8.270 nan 0.000 0.449 235 K N 5.282 125.588 120.400 -0.157 0.000 2.300 235 K HA 0.351 4.671 4.320 -0.000 0.000 0.264 235 K C -2.259 174.198 176.600 -0.239 0.000 1.083 235 K CA -1.724 54.462 56.287 -0.168 0.000 0.958 235 K CB 1.031 33.484 32.500 -0.078 0.000 1.318 235 K HN 0.333 nan 8.250 nan 0.000 0.448 236 P HA -0.056 nan 4.420 nan 0.000 0.271 236 P C 0.047 177.214 177.300 -0.222 0.000 1.244 236 P CA -0.146 62.723 63.100 -0.384 0.000 0.793 236 P CB 0.592 31.886 31.700 -0.678 0.000 0.984 237 E N -0.361 119.758 120.200 -0.134 0.000 2.427 237 E HA 0.007 4.357 4.350 -0.000 0.000 0.196 237 E C 0.039 176.616 176.600 -0.037 0.000 1.028 237 E CA 0.140 56.500 56.400 -0.066 0.000 0.864 237 E CB 0.054 29.734 29.700 -0.033 0.000 0.813 237 E HN 0.356 nan 8.360 nan 0.000 0.514 238 S N -0.906 114.766 115.700 -0.047 0.000 2.588 238 S HA 0.211 4.680 4.470 -0.000 0.000 0.269 238 S C 0.227 174.824 174.600 -0.004 0.000 1.157 238 S CA -0.756 57.439 58.200 -0.008 0.000 0.824 238 S CB 0.944 64.197 63.200 0.088 0.000 1.126 238 S HN 0.055 nan 8.310 nan 0.000 0.464 239 I N 0.493 120.994 120.570 -0.115 0.000 2.850 239 I HA 0.197 4.366 4.170 -0.000 0.000 0.266 239 I C 0.477 176.556 176.117 -0.064 0.000 1.257 239 I CA 1.054 62.311 61.300 -0.071 0.000 1.465 239 I CB -0.607 37.151 38.000 -0.404 0.000 1.091 239 I HN 0.641 nan 8.210 nan 0.000 0.467 240 F N -0.364 119.719 119.950 0.222 0.000 2.727 240 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 240 F C 1.394 177.290 175.800 0.158 0.000 1.097 240 F CA -0.087 58.025 58.000 0.187 0.000 1.330 240 F CB -0.297 38.775 39.000 0.121 0.000 1.084 240 F HN 0.070 nan 8.300 nan 0.000 0.578 241 D N -1.141 119.402 120.400 0.239 0.000 2.462 241 D HA 0.036 4.676 4.640 -0.000 0.000 0.221 241 D C -0.009 176.294 176.300 0.005 0.000 1.173 241 D CA 0.131 54.190 54.000 0.098 0.000 0.831 241 D CB 0.126 40.928 40.800 0.002 0.000 1.001 241 D HN 0.138 nan 8.370 nan 0.000 0.499 242 Y N 0.924 121.281 120.300 0.095 0.000 2.299 242 Y HA 0.276 4.826 4.550 -0.000 0.000 0.335 242 Y C 1.319 177.283 175.900 0.107 0.000 1.287 242 Y CA 0.060 58.198 58.100 0.063 0.000 1.424 242 Y CB 0.839 39.395 38.460 0.160 0.000 1.326 242 Y HN -0.369 nan 8.280 nan 0.000 0.567 243 R N 0.701 121.323 120.500 0.204 0.000 2.774 243 R HA 0.136 4.475 4.340 -0.000 0.000 0.272 243 R C 0.386 176.819 176.300 0.222 0.000 1.000 243 R CA -0.890 55.341 56.100 0.218 0.000 0.906 243 R CB 0.862 31.241 30.300 0.131 0.000 1.227 243 R HN 0.708 nan 8.270 nan 0.000 0.468 244 F N 2.452 122.472 119.950 0.117 0.000 2.115 244 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 244 F C 1.496 177.341 175.800 0.074 0.000 1.092 244 F CA 2.171 60.214 58.000 0.072 0.000 1.245 244 F CB 0.237 39.186 39.000 -0.085 0.000 0.995 244 F HN 0.598 nan 8.300 nan 0.000 0.481 245 E N 0.295 120.461 120.200 -0.056 0.000 2.265 245 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 245 E C 1.727 178.157 176.600 -0.284 0.000 0.996 245 E CA 1.257 57.542 56.400 -0.192 0.000 0.832 245 E CB -0.594 29.080 29.700 -0.042 0.000 0.756 245 E HN 0.494 nan 8.360 nan 0.000 0.491 246 D N -0.495 119.680 120.400 -0.375 0.000 2.264 246 D HA -0.076 4.564 4.640 -0.000 0.000 0.208 246 D C -0.127 175.760 176.300 -0.687 0.000 0.966 246 D CA 0.651 54.319 54.000 -0.553 0.000 0.864 246 D CB 0.003 40.385 40.800 -0.697 0.000 0.933 246 D HN 0.158 nan 8.370 nan 0.000 0.499 247 F N 0.913 120.717 119.950 -0.244 0.000 2.422 247 F HA 0.417 4.943 4.527 -0.000 0.000 0.333 247 F C 0.792 176.378 175.800 -0.357 0.000 1.095 247 F CA -0.545 57.273 58.000 -0.303 0.000 1.038 247 F CB 1.358 40.155 39.000 -0.339 0.000 1.156 247 F HN -0.393 nan 8.300 nan 0.000 0.483 248 E N 2.921 123.042 120.200 -0.132 0.000 2.304 248 E HA 0.346 4.696 4.350 -0.000 0.000 0.277 248 E C -1.356 175.124 176.600 -0.201 0.000 0.898 248 E CA -0.479 55.819 56.400 -0.171 0.000 0.764 248 E CB 3.035 32.651 29.700 -0.141 0.000 1.216 248 E HN 0.328 nan 8.360 nan 0.000 0.419 249 I N 2.048 122.495 120.570 -0.205 0.000 2.336 249 I HA 0.266 4.436 4.170 -0.000 0.000 0.292 249 I C 0.343 176.400 176.117 -0.100 0.000 0.991 249 I CA -0.327 60.838 61.300 -0.225 0.000 1.227 249 I CB 1.386 39.204 38.000 -0.303 0.000 1.366 249 I HN 0.478 nan 8.210 nan 0.000 0.466 250 E N 3.383 123.538 120.200 -0.076 0.000 2.179 250 E HA 0.501 4.851 4.350 -0.000 0.000 0.275 250 E C 0.480 177.097 176.600 0.028 0.000 0.945 250 E CA -0.351 56.037 56.400 -0.020 0.000 0.792 250 E CB 1.345 31.028 29.700 -0.029 0.000 1.125 250 E HN 0.816 nan 8.360 nan 0.000 0.397 251 G N 3.204 112.030 108.800 0.043 0.000 2.273 251 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.280 251 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.280 251 G C -0.760 174.209 174.900 0.116 0.000 1.047 251 G CA 0.570 45.704 45.100 0.056 0.000 0.869 251 G HN 0.450 nan 8.290 nan 0.000 0.502 252 Y N 0.825 121.105 120.300 -0.033 0.000 2.385 252 Y HA 0.541 5.091 4.550 -0.000 0.000 0.341 252 Y C -0.136 175.740 175.900 -0.041 0.000 0.965 252 Y CA -1.839 56.239 58.100 -0.036 0.000 1.180 252 Y CB 1.486 39.916 38.460 -0.049 0.000 1.139 252 Y HN 0.177 nan 8.280 nan 0.000 0.502 253 D N 8.817 129.017 120.400 -0.334 0.000 2.468 253 D HA 0.314 4.954 4.640 -0.000 0.000 0.272 253 D C -2.937 173.104 176.300 -0.432 0.000 1.221 253 D CA -1.670 52.118 54.000 -0.354 0.000 0.860 253 D CB 0.891 41.586 40.800 -0.176 0.000 1.190 253 D HN 0.267 nan 8.370 nan 0.000 0.509 254 P HA 0.168 nan 4.420 nan 0.000 0.276 254 P C -0.098 177.056 177.300 -0.243 0.000 1.261 254 P CA -0.389 62.448 63.100 -0.438 0.000 0.800 254 P CB 1.105 32.429 31.700 -0.626 0.000 1.066 255 H N -0.343 118.638 119.070 -0.149 0.000 2.671 255 H HA 0.174 4.730 4.556 -0.000 0.000 0.372 255 H C -1.758 173.522 175.328 -0.080 0.000 1.227 255 H CA -0.939 55.059 56.048 -0.082 0.000 1.426 255 H CB -0.373 29.368 29.762 -0.034 0.000 1.480 255 H HN 0.280 nan 8.280 nan 0.000 0.611 256 P HA -0.045 nan 4.420 nan 0.000 0.267 256 P C 0.194 177.526 177.300 0.054 0.000 1.200 256 P CA 0.086 63.211 63.100 0.041 0.000 0.772 256 P CB 0.329 32.059 31.700 0.051 0.000 0.855 257 G N 2.168 110.993 108.800 0.041 0.000 2.614 257 G HA2 0.325 4.285 3.960 -0.000 0.000 0.239 257 G HA3 0.325 4.285 3.960 -0.000 0.000 0.239 257 G C -0.511 174.445 174.900 0.094 0.000 1.240 257 G CA -0.376 44.758 45.100 0.056 0.000 0.842 257 G HN 0.424 nan 8.290 nan 0.000 0.584 258 I N 1.024 121.670 120.570 0.127 0.000 2.436 258 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 258 I C 0.057 176.306 176.117 0.220 0.000 1.010 258 I CA -1.007 60.409 61.300 0.194 0.000 1.098 258 I CB 2.096 40.292 38.000 0.327 0.000 1.266 258 I HN 0.209 nan 8.210 nan 0.000 0.434 259 K N 4.832 125.323 120.400 0.151 0.000 2.205 259 K HA 0.794 5.114 4.320 -0.000 0.000 0.279 259 K C -0.965 175.694 176.600 0.099 0.000 1.027 259 K CA -0.173 56.188 56.287 0.123 0.000 0.932 259 K CB 1.628 34.174 32.500 0.077 0.000 1.032 259 K HN 0.818 nan 8.250 nan 0.000 0.466 260 A N 5.278 128.160 122.820 0.103 0.000 2.540 260 A HA 0.483 4.803 4.320 -0.000 0.000 0.297 260 A C -2.754 174.882 177.584 0.086 0.000 1.056 260 A CA -1.212 50.836 52.037 0.017 0.000 0.700 260 A CB 1.356 20.231 19.000 -0.209 0.000 1.280 260 A HN 0.543 nan 8.150 nan 0.000 0.398 261 P HA 0.301 nan 4.420 nan 0.000 0.276 261 P C -0.186 177.235 177.300 0.202 0.000 1.230 261 P CA 0.032 63.203 63.100 0.119 0.000 0.776 261 P CB 1.464 33.204 31.700 0.067 0.000 0.888 262 V N 3.170 123.144 119.914 0.100 0.000 2.607 262 V HA 0.492 4.612 4.120 -0.000 0.000 0.289 262 V C 0.108 176.172 176.094 -0.050 0.000 1.053 262 V CA -0.565 61.788 62.300 0.088 0.000 0.996 262 V CB 0.934 32.817 31.823 0.101 0.000 0.995 262 V HN 0.777 nan 8.190 nan 0.000 0.476 263 A N 7.577 130.287 122.820 -0.182 0.000 2.362 263 A HA 0.629 4.949 4.320 -0.000 0.000 0.276 263 A C -0.082 177.526 177.584 0.040 0.000 1.153 263 A CA -0.424 51.448 52.037 -0.275 0.000 0.813 263 A CB -0.042 18.446 19.000 -0.853 0.000 1.081 263 A HN 0.807 nan 8.150 nan 0.000 0.507 264 I N 0.000 120.582 120.570 0.020 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.354 61.300 0.090 0.000 1.566 264 I CB 0.000 37.915 38.000 -0.142 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494