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 1adq_1_L DATA FIRST_RESID 2 DATA SEQUENCE YVLTQPPSXV SVAPGQTARI TcGGNNIGSK SVHWYQQKPG QAPVLVVYDD DATA SEQUENCE SDRPPGIPER FSGSNSGNTA TLTISRVEAG DEADYYcQVW DSSHAVFGGG DATA SEQUENCE TKLTLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE GSPVKAGVET TTPSKQSXNN KYAASSYLSL TPEQWKSHKS YScQVTHEGX DATA SEQUENCE XSTVEKTVAP TECS 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.882 175.900 -0.030 0.000 1.272 2 Y CA 0.000 58.077 58.100 -0.038 0.000 1.940 2 Y CB 0.000 38.432 38.460 -0.047 0.000 1.050 3 V N 4.914 124.542 119.914 -0.477 0.000 2.638 3 V HA 0.611 4.732 4.120 0.001 0.000 0.306 3 V C -0.918 175.054 176.094 -0.203 0.000 1.052 3 V CA -0.809 61.350 62.300 -0.235 0.000 0.885 3 V CB 1.756 33.447 31.823 -0.220 0.000 0.999 3 V HN 0.623 nan 8.190 nan 0.000 0.424 4 L N 3.595 124.819 121.223 0.001 0.000 2.342 4 L HA 0.870 5.211 4.340 0.001 0.000 0.271 4 L C -0.331 176.557 176.870 0.029 0.000 1.008 4 L CA -0.412 54.459 54.840 0.052 0.000 0.818 4 L CB 2.621 44.737 42.059 0.096 0.000 1.296 4 L HN 0.750 nan 8.230 nan 0.000 0.427 5 T N -0.040 114.532 114.554 0.030 0.000 3.050 5 T HA 0.453 4.804 4.350 0.001 0.000 0.310 5 T C -0.913 173.816 174.700 0.049 0.000 0.978 5 T CA -0.909 61.210 62.100 0.031 0.000 1.013 5 T CB 1.367 70.241 68.868 0.010 0.000 1.000 5 T HN 0.609 nan 8.240 nan 0.000 0.447 6 Q N 1.944 121.779 119.800 0.058 0.000 2.375 6 Q HA 0.628 4.968 4.340 0.001 0.000 0.271 6 Q C -2.884 173.146 176.000 0.050 0.000 1.074 6 Q CA -2.645 53.203 55.803 0.075 0.000 0.808 6 Q CB 1.946 30.749 28.738 0.109 0.000 1.327 6 Q HN 0.293 nan 8.270 nan 0.000 0.441 7 P HA -0.006 nan 4.420 nan 0.000 0.264 7 P C -2.146 175.157 177.300 0.005 0.000 1.183 7 P CA -0.684 62.424 63.100 0.013 0.000 0.763 7 P CB 0.502 32.203 31.700 0.003 0.000 0.807 8 P HA -0.167 nan 4.420 nan 0.000 0.215 8 P C 0.672 177.955 177.300 -0.028 0.000 1.163 8 P CA 1.856 64.947 63.100 -0.015 0.000 0.894 8 P CB 0.009 31.692 31.700 -0.027 0.000 0.791 12 S N 3.588 119.230 115.700 -0.097 0.000 2.422 12 S HA 0.871 5.341 4.470 0.001 0.000 0.308 12 S C -0.431 174.132 174.600 -0.062 0.000 1.097 12 S CA -0.754 57.391 58.200 -0.092 0.000 1.099 12 S CB 1.711 64.841 63.200 -0.118 0.000 0.976 12 S HN 1.516 nan 8.310 nan 0.000 0.471 13 V N -0.143 119.741 119.914 -0.049 0.000 2.638 13 V HA 0.953 5.073 4.120 0.001 0.000 0.306 13 V C 0.116 176.202 176.094 -0.013 0.000 1.052 13 V CA -1.236 61.040 62.300 -0.040 0.000 0.885 13 V CB 0.848 32.631 31.823 -0.066 0.000 0.999 13 V HN 1.106 nan 8.190 nan 0.000 0.424 14 A N 5.294 128.114 122.820 -0.001 0.000 2.386 14 A HA 0.761 5.082 4.320 0.001 0.000 0.248 14 A C -2.269 175.316 177.584 0.002 0.000 1.082 14 A CA -1.348 50.699 52.037 0.017 0.000 0.789 14 A CB -0.379 18.634 19.000 0.021 0.000 1.025 14 A HN 0.826 nan 8.150 nan 0.000 0.490 15 P HA 0.193 nan 4.420 nan 0.000 0.266 15 P C 1.187 178.480 177.300 -0.010 0.000 1.186 15 P CA 2.029 65.131 63.100 0.003 0.000 0.767 15 P CB 0.512 32.221 31.700 0.015 0.000 0.820 16 G N 0.643 109.429 108.800 -0.022 0.000 2.454 16 G HA2 -0.256 3.704 3.960 0.001 0.000 0.225 16 G HA3 -0.256 3.704 3.960 0.001 0.000 0.225 16 G C 0.313 175.187 174.900 -0.043 0.000 1.138 16 G CA -0.063 45.020 45.100 -0.028 0.000 0.667 16 G HN 0.547 nan 8.290 nan 0.000 0.512 17 Q N 1.503 121.277 119.800 -0.043 0.000 2.535 17 Q HA 0.531 4.872 4.340 0.001 0.000 0.228 17 Q C 0.852 176.802 176.000 -0.083 0.000 1.062 17 Q CA 0.953 56.723 55.803 -0.055 0.000 0.967 17 Q CB 0.463 29.173 28.738 -0.047 0.000 1.273 17 Q HN 0.718 nan 8.270 nan 0.000 0.554 18 T N -2.052 112.446 114.554 -0.093 0.000 2.767 18 T HA 0.770 5.121 4.350 0.001 0.000 0.284 18 T C -0.556 174.058 174.700 -0.144 0.000 0.973 18 T CA -0.921 61.102 62.100 -0.129 0.000 0.996 18 T CB 1.176 69.972 68.868 -0.120 0.000 0.927 18 T HN 0.537 nan 8.240 nan 0.000 0.456 19 A N 4.367 127.072 122.820 -0.193 0.000 2.252 19 A HA 0.612 4.933 4.320 0.001 0.000 0.309 19 A C 0.323 177.763 177.584 -0.241 0.000 1.285 19 A CA -0.951 50.962 52.037 -0.207 0.000 0.900 19 A CB 0.265 19.116 19.000 -0.248 0.000 1.157 19 A HN 0.873 nan 8.150 nan 0.000 0.536 20 R N 2.817 123.205 120.500 -0.188 0.000 2.288 20 R HA 0.439 4.779 4.340 0.001 0.000 0.326 20 R C -1.141 175.063 176.300 -0.160 0.000 0.959 20 R CA -0.195 55.794 56.100 -0.186 0.000 0.834 20 R CB 1.323 31.546 30.300 -0.129 0.000 1.157 20 R HN 0.690 nan 8.270 nan 0.000 0.470 21 I N 3.167 123.610 120.570 -0.212 0.000 2.304 21 I HA 0.132 4.302 4.170 0.001 0.000 0.291 21 I C 0.604 176.751 176.117 0.050 0.000 1.018 21 I CA -0.455 60.789 61.300 -0.093 0.000 1.260 21 I CB 1.597 39.531 38.000 -0.110 0.000 1.390 21 I HN 0.546 nan 8.210 nan 0.000 0.475 22 T N 2.326 116.948 114.554 0.114 0.000 2.771 22 T HA 0.233 4.583 4.350 0.001 0.000 0.291 22 T C -0.328 174.524 174.700 0.254 0.000 0.954 22 T CA -0.699 61.501 62.100 0.167 0.000 1.045 22 T CB 1.213 70.130 68.868 0.081 0.000 0.917 22 T HN 0.652 nan 8.240 nan 0.000 0.484 23 c N 4.683 123.467 118.600 0.307 0.000 2.301 23 c HA 0.738 5.309 4.570 0.001 0.000 0.313 23 c C 1.076 175.242 174.090 0.127 0.000 1.121 23 c CA -0.473 55.974 56.329 0.196 0.000 1.507 23 c CB -1.518 41.068 42.510 0.127 0.000 1.975 23 c HN 1.149 nan 8.230 nan 0.000 0.425 24 G N 3.379 112.232 108.800 0.087 0.000 2.442 24 G HA2 0.565 4.525 3.960 0.001 0.000 0.249 24 G HA3 0.565 4.525 3.960 0.001 0.000 0.249 24 G C 0.093 175.027 174.900 0.057 0.000 1.263 24 G CA 0.304 45.441 45.100 0.061 0.000 0.846 24 G HN 1.399 nan 8.290 nan 0.000 0.555 25 G N 0.824 109.662 108.800 0.063 0.000 2.768 25 G HA2 0.320 4.281 3.960 0.001 0.000 0.297 25 G HA3 0.320 4.281 3.960 0.001 0.000 0.297 25 G C -0.807 174.131 174.900 0.063 0.000 1.430 25 G CA -0.871 44.275 45.100 0.077 0.000 1.030 25 G HN 0.673 nan 8.290 nan 0.000 0.553 26 N N 2.124 120.753 118.700 -0.119 0.000 2.406 26 N HA 0.004 4.744 4.740 0.001 0.000 0.265 26 N C 0.178 175.787 175.510 0.166 0.000 1.203 26 N CA 0.170 53.199 53.050 -0.035 0.000 0.945 26 N CB 0.045 38.441 38.487 -0.152 0.000 1.165 26 N HN 0.517 nan 8.380 nan 0.000 0.485 27 N N 2.459 121.239 118.700 0.132 0.000 2.747 27 N HA -0.232 4.508 4.740 0.001 0.000 0.249 27 N C 0.914 176.519 175.510 0.158 0.000 1.107 27 N CA 0.393 53.520 53.050 0.130 0.000 0.707 27 N CB -1.624 36.934 38.487 0.117 0.000 1.054 27 N HN 0.702 nan 8.380 nan 0.000 0.555 28 I N -0.248 120.438 120.570 0.194 0.000 2.657 28 I HA -0.153 4.017 4.170 0.001 0.000 0.261 28 I C 2.046 178.188 176.117 0.041 0.000 1.212 28 I CA 1.615 62.999 61.300 0.141 0.000 1.453 28 I CB -0.175 37.924 38.000 0.166 0.000 1.092 28 I HN 0.372 nan 8.210 nan 0.000 0.452 29 G N -0.645 108.184 108.800 0.049 0.000 2.559 29 G HA2 -0.173 3.787 3.960 0.001 0.000 0.216 29 G HA3 -0.173 3.787 3.960 0.001 0.000 0.216 29 G C 1.479 176.384 174.900 0.009 0.000 1.126 29 G CA 0.754 45.870 45.100 0.027 0.000 0.778 29 G HN 0.457 nan 8.290 nan 0.000 0.543 30 S N -0.458 115.245 115.700 0.005 0.000 2.575 30 S HA 0.215 4.685 4.470 0.001 0.000 0.215 30 S C 0.768 175.347 174.600 -0.035 0.000 0.966 30 S CA 0.171 58.367 58.200 -0.007 0.000 0.911 30 S CB 0.396 63.599 63.200 0.005 0.000 0.780 30 S HN 0.361 nan 8.310 nan 0.000 0.514 31 K N 1.619 121.978 120.400 -0.068 0.000 2.340 31 K HA 0.445 4.766 4.320 0.001 0.000 0.244 31 K C -0.758 175.778 176.600 -0.107 0.000 0.973 31 K CA -0.565 55.657 56.287 -0.109 0.000 0.828 31 K CB 1.690 34.055 32.500 -0.224 0.000 1.226 31 K HN 0.065 nan 8.250 nan 0.000 0.437 32 S N 0.526 116.146 115.700 -0.135 0.000 2.404 32 S HA 0.263 4.734 4.470 0.001 0.000 0.309 32 S C 0.161 174.484 174.600 -0.461 0.000 1.076 32 S CA -0.973 57.111 58.200 -0.193 0.000 1.095 32 S CB 0.413 63.553 63.200 -0.101 0.000 0.972 32 S HN 0.253 nan 8.310 nan 0.000 0.484 33 V N 4.697 124.423 119.914 -0.313 0.000 2.811 33 V HA 0.223 4.343 4.120 0.001 0.000 0.302 33 V C 0.305 176.145 176.094 -0.423 0.000 1.063 33 V CA -0.015 62.070 62.300 -0.358 0.000 1.088 33 V CB 0.050 31.812 31.823 -0.102 0.000 0.982 33 V HN 0.835 nan 8.190 nan 0.000 0.485 34 H N 1.334 120.309 119.070 -0.158 0.000 2.747 34 H HA 0.470 5.027 4.556 0.000 0.000 0.371 34 H C -1.425 173.690 175.328 -0.354 0.000 1.161 34 H CA -0.957 55.017 56.048 -0.124 0.000 1.167 34 H CB 1.604 31.286 29.762 -0.133 0.000 1.732 34 H HN 0.670 nan 8.280 nan 0.000 0.544 35 W N 1.314 122.560 121.300 -0.091 0.000 2.785 35 W HA 0.456 5.116 4.660 -0.000 0.000 0.333 35 W C -1.100 175.284 176.519 -0.224 0.000 1.062 35 W CA -0.517 56.824 57.345 -0.008 0.000 1.233 35 W CB 1.141 30.684 29.460 0.138 0.000 1.413 35 W HN 0.384 nan 8.180 nan 0.000 0.489 36 Y N 1.046 121.630 120.300 0.472 0.000 2.499 36 Y HA 0.412 4.963 4.550 0.001 0.000 0.347 36 Y C -0.119 175.932 175.900 0.251 0.000 0.987 36 Y CA -1.377 56.917 58.100 0.324 0.000 1.044 36 Y CB 2.256 40.908 38.460 0.319 0.000 1.245 36 Y HN 0.297 nan 8.280 nan 0.000 0.461 37 Q N 2.972 122.895 119.800 0.205 0.000 2.341 37 Q HA 0.301 4.641 4.340 0.001 0.000 0.268 37 Q C -1.440 174.568 176.000 0.013 0.000 1.013 37 Q CA -0.792 54.945 55.803 -0.109 0.000 0.798 37 Q CB 1.511 30.091 28.738 -0.264 0.000 1.253 37 Q HN 0.806 nan 8.270 nan 0.000 0.457 38 Q N 3.780 123.612 119.800 0.054 0.000 2.368 38 Q HA 0.332 4.672 4.340 0.001 0.000 0.263 38 Q C -1.346 174.687 176.000 0.055 0.000 1.009 38 Q CA -0.657 55.202 55.803 0.094 0.000 0.818 38 Q CB 0.986 29.840 28.738 0.193 0.000 1.239 38 Q HN 0.358 nan 8.270 nan 0.000 0.464 39 K N 4.148 124.570 120.400 0.036 0.000 2.118 39 K HA 0.393 4.713 4.320 0.001 0.000 0.264 39 K C -2.534 174.100 176.600 0.057 0.000 1.000 39 K CA -1.896 54.418 56.287 0.045 0.000 0.929 39 K CB 0.652 33.176 32.500 0.040 0.000 1.021 39 K HN 0.443 nan 8.250 nan 0.000 0.463 40 P HA -0.024 nan 4.420 nan 0.000 0.258 40 P C 0.188 177.518 177.300 0.049 0.000 1.172 40 P CA 0.995 64.135 63.100 0.067 0.000 0.762 40 P CB 0.336 32.083 31.700 0.079 0.000 0.764 41 G N 1.414 110.238 108.800 0.040 0.000 2.198 41 G HA2 -0.237 3.724 3.960 0.001 0.000 0.260 41 G HA3 -0.237 3.724 3.960 0.001 0.000 0.260 41 G C -0.063 174.848 174.900 0.019 0.000 1.025 41 G CA 0.205 45.320 45.100 0.026 0.000 0.769 41 G HN 0.679 nan 8.290 nan 0.000 0.507 42 Q N -0.460 119.352 119.800 0.019 0.000 2.359 42 Q HA 0.761 5.102 4.340 0.001 0.000 0.274 42 Q C -0.014 175.989 176.000 0.006 0.000 1.074 42 Q CA 0.186 55.997 55.803 0.014 0.000 0.810 42 Q CB 1.491 30.241 28.738 0.021 0.000 1.342 42 Q HN 1.316 nan 8.270 nan 0.000 0.427 43 A N 4.943 127.760 122.820 -0.005 0.000 2.462 43 A HA 0.526 4.846 4.320 0.001 0.000 0.243 43 A C -2.092 175.492 177.584 0.000 0.000 1.076 43 A CA -0.812 51.213 52.037 -0.020 0.000 0.773 43 A CB -0.519 18.466 19.000 -0.025 0.000 1.010 43 A HN 0.713 nan 8.150 nan 0.000 0.493 44 P HA 0.243 nan 4.420 nan 0.000 0.269 44 P C -0.419 176.951 177.300 0.118 0.000 1.215 44 P CA 0.184 63.321 63.100 0.061 0.000 0.780 44 P CB 0.689 32.401 31.700 0.020 0.000 0.898 45 V N 0.394 120.410 119.914 0.170 0.000 2.680 45 V HA 0.420 4.541 4.120 0.001 0.000 0.309 45 V C -0.310 175.914 176.094 0.217 0.000 1.052 45 V CA -1.453 60.941 62.300 0.157 0.000 0.908 45 V CB 1.653 33.507 31.823 0.051 0.000 1.001 45 V HN 0.322 nan 8.190 nan 0.000 0.431 46 L N 5.422 126.750 121.223 0.176 0.000 2.485 46 L HA 0.383 4.724 4.340 0.001 0.000 0.279 46 L C 1.004 177.870 176.870 -0.006 0.000 1.124 46 L CA 0.801 55.648 54.840 0.011 0.000 0.888 46 L CB 1.119 43.172 42.059 -0.011 0.000 1.217 46 L HN 0.824 nan 8.230 nan 0.000 0.464 47 V N 3.296 123.203 119.914 -0.012 0.000 3.125 47 V HA 0.344 4.464 4.120 0.001 0.000 0.249 47 V C 0.512 176.627 176.094 0.034 0.000 1.113 47 V CA 0.331 62.585 62.300 -0.077 0.000 1.106 47 V CB 0.193 31.882 31.823 -0.223 0.000 0.768 47 V HN 0.401 nan 8.190 nan 0.000 0.468 48 V N 1.514 121.514 119.914 0.144 0.000 2.932 48 V HA 0.646 4.766 4.120 0.001 0.000 0.307 48 V C -1.005 175.263 176.094 0.291 0.000 1.147 48 V CA -0.668 61.744 62.300 0.188 0.000 0.951 48 V CB 2.052 33.986 31.823 0.185 0.000 1.031 48 V HN 0.626 nan 8.190 nan 0.000 0.426 49 Y N 0.216 120.603 120.300 0.145 0.000 2.644 49 Y HA 0.708 5.258 4.550 -0.000 0.000 0.338 49 Y C -0.051 175.996 175.900 0.244 0.000 1.119 49 Y CA -1.460 56.789 58.100 0.248 0.000 1.060 49 Y CB 1.101 39.601 38.460 0.067 0.000 1.294 49 Y HN 0.551 nan 8.280 nan 0.000 0.472 50 D N 2.593 123.248 120.400 0.426 0.000 2.692 50 D HA -0.222 4.418 4.640 0.001 0.000 0.233 50 D C 0.050 176.339 176.300 -0.019 0.000 1.172 50 D CA 1.916 55.998 54.000 0.138 0.000 0.636 50 D CB -0.749 40.123 40.800 0.121 0.000 1.028 50 D HN 0.828 nan 8.370 nan 0.000 0.419 51 D N -2.090 118.317 120.400 0.012 0.000 3.671 51 D HA -0.226 4.415 4.640 0.001 0.000 0.204 51 D C 1.088 177.401 176.300 0.021 0.000 1.267 51 D CA 2.175 56.195 54.000 0.035 0.000 2.305 51 D CB -1.351 39.451 40.800 0.004 0.000 1.237 51 D HN 0.417 nan 8.370 nan 0.000 0.443 52 S N -0.170 115.493 115.700 -0.061 0.000 2.687 52 S HA 0.139 4.609 4.470 0.001 0.000 0.247 52 S C -0.359 174.155 174.600 -0.144 0.000 1.050 52 S CA -0.379 57.775 58.200 -0.077 0.000 1.063 52 S CB 1.424 64.589 63.200 -0.058 0.000 1.039 52 S HN 0.192 nan 8.310 nan 0.000 0.580 53 D N 2.871 123.085 120.400 -0.310 0.000 2.382 53 D HA 0.273 4.913 4.640 0.001 0.000 0.245 53 D C 0.187 176.279 176.300 -0.347 0.000 1.120 53 D CA 0.451 54.176 54.000 -0.458 0.000 0.890 53 D CB 0.561 40.802 40.800 -0.931 0.000 1.201 53 D HN 0.141 nan 8.370 nan 0.000 0.433 54 R N 2.841 123.278 120.500 -0.105 0.000 2.437 54 R HA 0.410 4.750 4.340 0.001 0.000 0.310 54 R C -2.230 174.165 176.300 0.159 0.000 0.955 54 R CA -1.697 54.431 56.100 0.047 0.000 0.851 54 R CB 1.586 31.910 30.300 0.040 0.000 1.161 54 R HN 0.334 nan 8.270 nan 0.000 0.446 55 P HA 0.131 nan 4.420 nan 0.000 0.271 55 P C -2.534 174.813 177.300 0.079 0.000 1.218 55 P CA -1.499 61.701 63.100 0.167 0.000 0.780 55 P CB 0.113 31.869 31.700 0.095 0.000 0.901 56 P HA -0.004 nan 4.420 nan 0.000 0.257 56 P C 1.099 178.413 177.300 0.024 0.000 1.162 56 P CA 1.685 64.808 63.100 0.038 0.000 0.762 56 P CB -0.375 31.342 31.700 0.028 0.000 0.753 57 G N 2.905 111.720 108.800 0.024 0.000 2.313 57 G HA2 -0.230 3.731 3.960 0.001 0.000 0.215 57 G HA3 -0.230 3.731 3.960 0.001 0.000 0.215 57 G C 0.078 174.985 174.900 0.012 0.000 1.023 57 G CA -0.528 44.583 45.100 0.017 0.000 0.626 57 G HN 0.476 nan 8.290 nan 0.000 0.503 58 I N 5.055 125.622 120.570 -0.005 0.000 2.587 58 I HA 0.293 4.464 4.170 0.001 0.000 0.284 58 I C -1.101 175.040 176.117 0.039 0.000 1.134 58 I CA -2.321 58.950 61.300 -0.048 0.000 1.410 58 I CB 0.411 38.335 38.000 -0.127 0.000 1.392 58 I HN 0.079 nan 8.210 nan 0.000 0.545 59 P HA -0.025 nan 4.420 nan 0.000 0.265 59 P C 0.363 177.801 177.300 0.231 0.000 1.187 59 P CA 0.033 63.251 63.100 0.195 0.000 0.766 59 P CB 0.576 32.437 31.700 0.268 0.000 0.820 60 E N 2.494 122.773 120.200 0.132 0.000 2.147 60 E HA -0.257 4.093 4.350 0.001 0.000 0.199 60 E C 1.898 178.547 176.600 0.083 0.000 1.005 60 E CA 1.456 57.911 56.400 0.091 0.000 0.810 60 E CB -0.310 29.420 29.700 0.049 0.000 0.736 60 E HN 0.573 nan 8.360 nan 0.000 0.460 61 R N 0.543 121.081 120.500 0.063 0.000 2.355 61 R HA -0.083 4.257 4.340 0.001 0.000 0.219 61 R C 0.095 176.313 176.300 -0.136 0.000 1.107 61 R CA 0.610 56.679 56.100 -0.052 0.000 1.021 61 R CB -0.467 29.767 30.300 -0.110 0.000 0.852 61 R HN -0.004 nan 8.270 nan 0.000 0.475 62 F N 2.667 122.596 119.950 -0.036 0.000 2.368 62 F HA 0.178 4.706 4.527 0.001 0.000 0.362 62 F C 0.228 175.979 175.800 -0.083 0.000 1.137 62 F CA -0.305 57.661 58.000 -0.056 0.000 1.161 62 F CB 1.107 40.104 39.000 -0.004 0.000 1.265 62 F HN 0.054 nan 8.300 nan 0.000 0.530 63 S N 1.815 117.505 115.700 -0.017 0.000 2.503 63 S HA 0.883 5.353 4.470 0.001 0.000 0.301 63 S C -0.174 174.351 174.600 -0.124 0.000 1.087 63 S CA -0.909 57.259 58.200 -0.053 0.000 1.042 63 S CB 1.811 64.967 63.200 -0.073 0.000 1.043 63 S HN 0.679 nan 8.310 nan 0.000 0.489 64 G N 0.803 109.544 108.800 -0.097 0.000 2.400 64 G HA2 0.633 4.593 3.960 0.001 0.000 0.333 64 G HA3 0.633 4.593 3.960 0.001 0.000 0.333 64 G C -0.954 173.910 174.900 -0.060 0.000 1.143 64 G CA -0.757 44.271 45.100 -0.119 0.000 0.914 64 G HN 0.803 nan 8.290 nan 0.000 0.480 65 S N -0.178 115.504 115.700 -0.029 0.000 2.546 65 S HA 0.680 5.151 4.470 0.001 0.000 0.274 65 S C -0.993 173.647 174.600 0.066 0.000 1.121 65 S CA -0.887 57.315 58.200 0.003 0.000 0.887 65 S CB 2.135 65.321 63.200 -0.025 0.000 1.094 65 S HN 0.833 nan 8.310 nan 0.000 0.474 66 N N 0.759 119.491 118.700 0.053 0.000 2.718 66 N HA 0.526 5.267 4.740 0.001 0.000 0.260 66 N C -1.752 173.782 175.510 0.040 0.000 1.089 66 N CA -0.144 52.947 53.050 0.068 0.000 1.021 66 N CB 1.440 39.975 38.487 0.080 0.000 1.618 66 N HN 0.791 nan 8.380 nan 0.000 0.554 67 S N 1.701 117.426 115.700 0.042 0.000 2.558 67 S HA 0.728 5.198 4.470 0.001 0.000 0.277 67 S C 0.611 175.232 174.600 0.035 0.000 1.143 67 S CA -0.096 58.123 58.200 0.031 0.000 0.865 67 S CB 0.870 64.083 63.200 0.020 0.000 1.102 67 S HN 1.577 nan 8.310 nan 0.000 0.454 68 G N 3.300 112.119 108.800 0.032 0.000 2.596 68 G HA2 -0.375 3.585 3.960 0.001 0.000 0.304 68 G HA3 -0.375 3.585 3.960 0.001 0.000 0.304 68 G C 0.427 175.355 174.900 0.047 0.000 1.189 68 G CA 0.635 45.755 45.100 0.034 0.000 0.986 68 G HN 1.867 nan 8.290 nan 0.000 0.548 69 N N 1.137 119.864 118.700 0.044 0.000 2.238 69 N HA 0.255 4.995 4.740 0.001 0.000 0.222 69 N C -0.047 175.499 175.510 0.061 0.000 1.133 69 N CA 1.134 54.216 53.050 0.053 0.000 0.854 69 N CB 0.777 39.284 38.487 0.034 0.000 1.041 69 N HN 0.656 nan 8.380 nan 0.000 0.510 70 T N 0.234 114.827 114.554 0.065 0.000 2.993 70 T HA 0.620 4.970 4.350 0.001 0.000 0.312 70 T C -1.284 173.476 174.700 0.100 0.000 1.115 70 T CA -0.635 61.514 62.100 0.081 0.000 1.027 70 T CB 1.952 70.858 68.868 0.063 0.000 1.116 70 T HN 0.280 nan 8.240 nan 0.000 0.464 71 A N 2.111 125.023 122.820 0.153 0.000 2.318 71 A HA 0.781 5.101 4.320 0.001 0.000 0.324 71 A C -0.150 177.602 177.584 0.279 0.000 1.170 71 A CA -0.726 51.445 52.037 0.223 0.000 0.810 71 A CB 0.701 19.875 19.000 0.289 0.000 1.198 71 A HN 0.714 nan 8.150 nan 0.000 0.484 72 T N 3.174 117.822 114.554 0.155 0.000 2.864 72 T HA 0.400 4.751 4.350 0.001 0.000 0.299 72 T C -0.545 174.027 174.700 -0.213 0.000 1.011 72 T CA -0.281 61.831 62.100 0.020 0.000 0.975 72 T CB 0.757 69.613 68.868 -0.019 0.000 0.962 72 T HN 0.581 nan 8.240 nan 0.000 0.448 73 L N 4.182 125.057 121.223 -0.580 0.000 2.360 73 L HA 0.511 4.851 4.340 0.001 0.000 0.276 73 L C -0.168 176.393 176.870 -0.515 0.000 1.121 73 L CA 0.638 54.928 54.840 -0.917 0.000 0.845 73 L CB 0.401 41.423 42.059 -1.727 0.000 1.143 73 L HN 0.594 nan 8.230 nan 0.000 0.452 74 T N 6.720 121.045 114.554 -0.383 0.000 2.807 74 T HA 0.585 4.936 4.350 0.001 0.000 0.279 74 T C -0.181 174.316 174.700 -0.338 0.000 0.993 74 T CA -0.172 61.748 62.100 -0.300 0.000 0.970 74 T CB 0.955 69.701 68.868 -0.204 0.000 0.950 74 T HN 0.437 nan 8.240 nan 0.000 0.441 75 I N 2.697 123.038 120.570 -0.382 0.000 2.420 75 I HA 0.276 4.446 4.170 0.001 0.000 0.282 75 I C 0.246 176.165 176.117 -0.331 0.000 1.019 75 I CA -0.597 60.407 61.300 -0.493 0.000 1.130 75 I CB 1.442 39.050 38.000 -0.655 0.000 1.262 75 I HN 0.528 nan 8.210 nan 0.000 0.454 76 S N 5.197 120.738 115.700 -0.265 0.000 2.584 76 S HA 0.362 4.833 4.470 0.001 0.000 0.273 76 S C 0.454 174.960 174.600 -0.157 0.000 1.311 76 S CA -0.564 57.533 58.200 -0.172 0.000 1.034 76 S CB 0.701 63.827 63.200 -0.123 0.000 0.939 76 S HN 0.629 nan 8.310 nan 0.000 0.513 77 R N -0.244 120.190 120.500 -0.110 0.000 3.188 77 R HA -0.142 4.198 4.340 0.001 0.000 0.247 77 R C -0.297 175.949 176.300 -0.091 0.000 0.918 77 R CA -0.049 56.003 56.100 -0.080 0.000 0.629 77 R CB -1.975 28.292 30.300 -0.056 0.000 1.087 77 R HN 0.446 nan 8.270 nan 0.000 0.462 78 V N 1.278 121.126 119.914 -0.111 0.000 2.644 78 V HA -0.065 4.055 4.120 0.001 0.000 0.305 78 V C 0.852 176.919 176.094 -0.044 0.000 1.053 78 V CA 0.966 63.201 62.300 -0.109 0.000 1.186 78 V CB 0.634 32.388 31.823 -0.115 0.000 0.895 78 V HN 0.365 nan 8.190 nan 0.000 0.490 79 E N 4.357 124.548 120.200 -0.015 0.000 2.281 79 E HA 0.619 4.970 4.350 0.001 0.000 0.262 79 E C 0.858 177.491 176.600 0.054 0.000 0.933 79 E CA -0.329 56.086 56.400 0.025 0.000 0.809 79 E CB 1.738 31.460 29.700 0.037 0.000 1.242 79 E HN 0.681 nan 8.360 nan 0.000 0.418 80 A N 1.194 124.052 122.820 0.062 0.000 1.940 80 A HA -0.145 4.175 4.320 0.001 0.000 0.219 80 A C 1.962 179.606 177.584 0.099 0.000 1.176 80 A CA 2.023 54.108 52.037 0.080 0.000 0.631 80 A CB -1.134 17.910 19.000 0.074 0.000 0.814 80 A HN 0.729 nan 8.150 nan 0.000 0.446 81 G N -0.859 108.000 108.800 0.099 0.000 2.625 81 G HA2 -0.086 3.874 3.960 0.001 0.000 0.214 81 G HA3 -0.086 3.874 3.960 0.001 0.000 0.214 81 G C 0.579 175.577 174.900 0.163 0.000 1.132 81 G CA 0.937 46.107 45.100 0.116 0.000 0.782 81 G HN 0.478 nan 8.290 nan 0.000 0.538 82 D N -0.082 120.427 120.400 0.182 0.000 2.325 82 D HA 0.057 4.698 4.640 0.001 0.000 0.225 82 D C 0.552 177.035 176.300 0.306 0.000 1.096 82 D CA -0.016 54.155 54.000 0.286 0.000 0.844 82 D CB 0.353 41.278 40.800 0.207 0.000 0.925 82 D HN 0.451 nan 8.370 nan 0.000 0.513 83 E N 1.000 121.325 120.200 0.209 0.000 2.003 83 E HA 0.418 4.768 4.350 0.001 0.000 0.279 83 E C -0.582 176.127 176.600 0.182 0.000 1.132 83 E CA -0.327 56.188 56.400 0.192 0.000 0.888 83 E CB 0.335 30.119 29.700 0.141 0.000 1.056 83 E HN 0.125 nan 8.360 nan 0.000 0.399 84 A N 4.417 127.371 122.820 0.223 0.000 2.573 84 A HA 0.302 4.622 4.320 0.001 0.000 0.310 84 A C -1.519 176.142 177.584 0.128 0.000 1.142 84 A CA -0.893 51.211 52.037 0.112 0.000 0.620 84 A CB 1.041 20.037 19.000 -0.007 0.000 1.382 84 A HN 0.578 nan 8.150 nan 0.000 0.545 85 D N 0.347 120.768 120.400 0.035 0.000 2.198 85 D HA 0.541 5.181 4.640 0.001 0.000 0.245 85 D C -1.572 174.685 176.300 -0.071 0.000 1.079 85 D CA 0.595 54.613 54.000 0.030 0.000 0.854 85 D CB 1.072 41.895 40.800 0.039 0.000 1.148 85 D HN 0.343 nan 8.370 nan 0.000 0.456 86 Y N 1.374 121.662 120.300 -0.020 0.000 2.335 86 Y HA 0.296 4.846 4.550 0.000 0.000 0.338 86 Y C -0.422 175.497 175.900 0.033 0.000 0.977 86 Y CA -0.731 57.479 58.100 0.183 0.000 1.114 86 Y CB 1.035 39.683 38.460 0.313 0.000 1.182 86 Y HN 0.252 nan 8.280 nan 0.000 0.463 87 Y N 1.845 122.435 120.300 0.483 0.000 2.364 87 Y HA 0.484 5.035 4.550 0.000 0.000 0.340 87 Y C -0.083 175.902 175.900 0.142 0.000 0.975 87 Y CA -1.373 56.935 58.100 0.348 0.000 1.089 87 Y CB 1.415 40.121 38.460 0.410 0.000 1.192 87 Y HN 0.717 nan 8.280 nan 0.000 0.454 88 c N 3.315 121.830 118.600 -0.141 0.000 2.273 88 c HA 0.646 5.217 4.570 0.001 0.000 0.328 88 c C -0.411 173.515 174.090 -0.274 0.000 1.275 88 c CA -0.669 55.196 56.329 -0.773 0.000 1.704 88 c CB 0.441 42.113 42.510 -1.397 0.000 2.326 88 c HN 0.837 nan 8.230 nan 0.000 0.517 89 Q N 2.356 122.013 119.800 -0.238 0.000 2.301 89 Q HA 0.802 5.143 4.340 0.001 0.000 0.267 89 Q C -1.740 174.145 176.000 -0.191 0.000 1.035 89 Q CA -0.434 55.196 55.803 -0.288 0.000 0.856 89 Q CB 2.323 30.778 28.738 -0.471 0.000 1.337 89 Q HN 0.881 nan 8.270 nan 0.000 0.450 90 V N 3.749 123.567 119.914 -0.160 0.000 2.891 90 V HA 0.364 4.484 4.120 0.001 0.000 0.304 90 V C -1.728 174.363 176.094 -0.005 0.000 1.171 90 V CA -0.700 61.535 62.300 -0.109 0.000 0.943 90 V CB 2.033 33.728 31.823 -0.214 0.000 1.037 90 V HN 0.871 nan 8.190 nan 0.000 0.427 91 W N 5.614 126.858 121.300 -0.093 0.000 2.335 91 W HA 0.379 5.040 4.660 0.002 0.000 0.306 91 W C -0.397 176.059 176.519 -0.105 0.000 1.216 91 W CA -0.164 57.147 57.345 -0.057 0.000 1.237 91 W CB 1.485 30.943 29.460 -0.003 0.000 1.243 91 W HN 0.807 nan 8.180 nan 0.000 0.493 92 D N 3.552 123.674 120.400 -0.463 0.000 2.374 92 D HA 0.069 4.709 4.640 0.001 0.000 0.240 92 D C 1.090 177.194 176.300 -0.326 0.000 1.229 92 D CA 0.302 54.095 54.000 -0.345 0.000 0.895 92 D CB 1.124 41.785 40.800 -0.231 0.000 1.046 92 D HN 0.210 nan 8.370 nan 0.000 0.498 93 S N 1.570 117.237 115.700 -0.056 0.000 2.400 93 S HA -0.201 4.270 4.470 0.001 0.000 0.232 93 S C 1.968 176.579 174.600 0.019 0.000 1.025 93 S CA 1.222 59.475 58.200 0.088 0.000 0.993 93 S CB -0.203 63.065 63.200 0.114 0.000 0.808 93 S HN 0.673 nan 8.310 nan 0.000 0.478 94 S N 0.203 115.893 115.700 -0.016 0.000 2.507 94 S HA 0.002 4.473 4.470 0.001 0.000 0.235 94 S C 0.097 174.694 174.600 -0.005 0.000 0.988 94 S CA 0.258 58.460 58.200 0.004 0.000 0.944 94 S CB -0.462 62.752 63.200 0.022 0.000 0.762 94 S HN 0.677 nan 8.310 nan 0.000 0.526 95 H N -0.708 117.687 119.070 -1.124 0.000 5.320 95 H HA 0.127 4.684 4.556 0.001 0.000 0.672 95 H C -0.530 174.226 175.328 -0.955 0.000 1.651 95 H CA 0.136 55.696 56.048 -0.814 0.000 1.510 95 H CB -1.044 28.500 29.762 -0.362 0.000 3.640 95 H HN 0.515 nan 8.280 nan 0.000 0.570 96 A N 3.037 125.638 122.820 -0.365 0.000 2.294 96 A HA 0.563 4.883 4.320 0.001 0.000 0.316 96 A C -0.177 177.425 177.584 0.030 0.000 1.359 96 A CA -0.114 51.892 52.037 -0.051 0.000 0.956 96 A CB 0.705 19.892 19.000 0.312 0.000 1.155 96 A HN 0.576 nan 8.150 nan 0.000 0.544 97 V N 4.585 124.478 119.914 -0.034 0.000 2.407 97 V HA 0.686 4.807 4.120 0.001 0.000 0.278 97 V C -0.944 175.151 176.094 0.001 0.000 1.037 97 V CA -0.445 61.889 62.300 0.057 0.000 0.900 97 V CB 0.385 32.259 31.823 0.085 0.000 0.983 97 V HN 0.624 nan 8.190 nan 0.000 0.459 98 F N 4.414 124.401 119.950 0.062 0.000 2.440 98 F HA 0.773 5.300 4.527 0.001 0.000 0.328 98 F C 1.119 176.982 175.800 0.105 0.000 1.070 98 F CA 0.314 58.364 58.000 0.084 0.000 1.011 98 F CB 1.669 40.689 39.000 0.033 0.000 1.226 98 F HN 0.674 nan 8.300 nan 0.000 0.491 99 G N 0.086 109.080 108.800 0.324 0.000 2.580 99 G HA2 0.386 4.346 3.960 0.001 0.000 0.278 99 G HA3 0.386 4.346 3.960 0.001 0.000 0.278 99 G C 0.977 176.062 174.900 0.308 0.000 1.212 99 G CA -0.255 44.978 45.100 0.223 0.000 0.939 99 G HN 0.893 nan 8.290 nan 0.000 0.513 100 G N -1.241 107.674 108.800 0.193 0.000 2.432 100 G HA2 0.419 4.379 3.960 0.001 0.000 0.219 100 G HA3 0.419 4.379 3.960 0.001 0.000 0.219 100 G C 1.000 176.013 174.900 0.189 0.000 1.135 100 G CA 1.110 46.323 45.100 0.188 0.000 0.767 100 G HN 2.049 nan 8.290 nan 0.000 0.550 101 G N -2.390 106.410 108.800 0.000 0.000 2.674 101 G HA2 0.277 4.238 3.960 0.001 0.000 0.686 101 G HA3 0.277 4.238 3.960 0.001 0.000 0.686 101 G C -0.687 174.098 174.900 -0.193 0.000 1.195 101 G CA -0.360 44.449 45.100 -0.485 0.000 0.776 101 G HN 0.636 nan 8.290 nan 0.000 0.654 102 T N 1.468 115.930 114.554 -0.152 0.000 2.861 102 T HA 0.573 4.923 4.350 0.001 0.000 0.287 102 T C 0.010 174.736 174.700 0.043 0.000 1.003 102 T CA -0.687 61.412 62.100 -0.001 0.000 0.977 102 T CB 1.945 70.862 68.868 0.081 0.000 0.996 102 T HN 0.689 nan 8.240 nan 0.000 0.448 103 K N 3.274 123.688 120.400 0.024 0.000 2.268 103 K HA 0.358 4.678 4.320 0.001 0.000 0.276 103 K C -0.438 176.184 176.600 0.036 0.000 1.080 103 K CA -0.800 55.514 56.287 0.044 0.000 0.910 103 K CB 0.260 32.758 32.500 -0.004 0.000 1.163 103 K HN 0.356 nan 8.250 nan 0.000 0.465 104 L N 6.072 127.363 121.223 0.114 0.000 2.401 104 L HA 0.131 4.471 4.340 0.001 0.000 0.283 104 L C 0.022 176.915 176.870 0.038 0.000 1.151 104 L CA 0.425 55.295 54.840 0.049 0.000 0.942 104 L CB -0.289 41.808 42.059 0.063 0.000 1.283 104 L HN 0.706 nan 8.230 nan 0.000 0.442 105 T N 2.100 116.635 114.554 -0.031 0.000 2.994 105 T HA 0.565 4.916 4.350 0.001 0.000 0.322 105 T C 0.199 174.886 174.700 -0.022 0.000 1.199 105 T CA -0.797 61.271 62.100 -0.054 0.000 0.945 105 T CB 0.549 69.305 68.868 -0.186 0.000 1.754 105 T HN 0.383 nan 8.240 nan 0.000 0.571 106 L N -0.040 121.238 121.223 0.093 0.000 2.385 106 L HA 0.642 4.983 4.340 0.001 0.000 0.273 106 L C 0.830 177.811 176.870 0.186 0.000 0.990 106 L CA -0.780 54.168 54.840 0.181 0.000 0.821 106 L CB 2.107 44.245 42.059 0.132 0.000 1.279 106 L HN 0.991 nan 8.230 nan 0.000 0.412 107 G N 1.537 110.491 108.800 0.256 0.000 2.714 107 G HA2 0.167 4.128 3.960 0.001 0.000 0.204 107 G HA3 0.167 4.128 3.960 0.001 0.000 0.204 107 G C 0.070 174.980 174.900 0.017 0.000 1.197 107 G CA 0.189 45.359 45.100 0.117 0.000 0.642 107 G HN 0.456 nan 8.290 nan 0.000 0.849 108 Q N 0.756 120.470 119.800 -0.144 0.000 2.194 108 Q HA 0.495 4.836 4.340 0.001 0.000 0.245 108 Q C -2.290 173.582 176.000 -0.212 0.000 0.993 108 Q CA -1.739 53.896 55.803 -0.281 0.000 0.930 108 Q CB 1.602 30.044 28.738 -0.492 0.000 1.238 108 Q HN 0.195 nan 8.270 nan 0.000 0.486 109 P HA 0.082 nan 4.420 nan 0.000 0.274 109 P C -1.176 176.189 177.300 0.109 0.000 1.246 109 P CA -0.282 62.827 63.100 0.016 0.000 0.795 109 P CB 0.674 32.376 31.700 0.004 0.000 1.006 110 K N 0.418 120.958 120.400 0.232 0.000 2.276 110 K HA 0.511 4.832 4.320 0.001 0.000 0.283 110 K C 0.092 176.819 176.600 0.211 0.000 1.044 110 K CA -0.392 56.102 56.287 0.345 0.000 0.944 110 K CB 0.731 33.409 32.500 0.296 0.000 1.012 110 K HN 0.482 nan 8.250 nan 0.000 0.472 111 A N 1.979 124.933 122.820 0.223 0.000 2.317 111 A HA 0.609 4.930 4.320 0.001 0.000 0.327 111 A C -0.452 177.137 177.584 0.008 0.000 1.178 111 A CA -0.760 51.340 52.037 0.105 0.000 0.817 111 A CB 1.090 20.156 19.000 0.110 0.000 1.189 111 A HN 0.763 nan 8.150 nan 0.000 0.489 112 A N 4.159 126.977 122.820 -0.004 0.000 2.409 112 A HA 0.608 4.929 4.320 0.001 0.000 0.267 112 A C -2.197 175.363 177.584 -0.039 0.000 1.127 112 A CA -1.364 50.642 52.037 -0.052 0.000 0.795 112 A CB -0.361 18.632 19.000 -0.011 0.000 1.061 112 A HN 0.629 nan 8.150 nan 0.000 0.502 113 P HA 0.145 nan 4.420 nan 0.000 0.276 113 P C -0.523 176.780 177.300 0.005 0.000 1.243 113 P CA 0.073 63.177 63.100 0.005 0.000 0.768 113 P CB 0.949 32.553 31.700 -0.161 0.000 0.856 114 S N 2.255 117.987 115.700 0.054 0.000 2.438 114 S HA 0.352 4.822 4.470 0.001 0.000 0.293 114 S C -0.079 174.532 174.600 0.018 0.000 1.141 114 S CA -0.620 57.594 58.200 0.024 0.000 1.080 114 S CB 1.004 64.226 63.200 0.036 0.000 0.978 114 S HN 0.436 nan 8.310 nan 0.000 0.479 115 V N 4.649 124.546 119.914 -0.029 0.000 2.540 115 V HA 0.834 4.955 4.120 0.001 0.000 0.302 115 V C -0.673 175.364 176.094 -0.096 0.000 1.035 115 V CA -0.332 61.934 62.300 -0.057 0.000 0.873 115 V CB 1.974 33.736 31.823 -0.101 0.000 0.992 115 V HN 0.982 nan 8.190 nan 0.000 0.428 116 T N 4.714 119.195 114.554 -0.121 0.000 2.879 116 T HA 0.626 4.977 4.350 0.001 0.000 0.290 116 T C -1.094 173.410 174.700 -0.327 0.000 0.993 116 T CA -0.577 61.365 62.100 -0.264 0.000 0.975 116 T CB 1.430 70.090 68.868 -0.346 0.000 0.981 116 T HN 0.745 nan 8.240 nan 0.000 0.439 117 L N 3.617 124.637 121.223 -0.337 0.000 2.272 117 L HA 0.739 5.080 4.340 0.001 0.000 0.289 117 L C -1.620 175.067 176.870 -0.305 0.000 1.032 117 L CA -1.051 53.674 54.840 -0.192 0.000 0.810 117 L CB 0.126 42.156 42.059 -0.048 0.000 1.205 117 L HN 0.697 nan 8.230 nan 0.000 0.422 118 F N 5.903 125.865 119.950 0.020 0.000 2.421 118 F HA 0.605 5.132 4.527 0.001 0.000 0.337 118 F C -1.864 173.907 175.800 -0.049 0.000 1.105 118 F CA -2.042 55.955 58.000 -0.006 0.000 1.049 118 F CB 1.008 39.992 39.000 -0.026 0.000 1.139 118 F HN 0.455 nan 8.300 nan 0.000 0.479 119 P HA 0.146 nan 4.420 nan 0.000 0.275 119 P C -2.516 174.667 177.300 -0.196 0.000 1.228 119 P CA -1.184 61.867 63.100 -0.081 0.000 0.786 119 P CB -0.012 31.736 31.700 0.080 0.000 0.927 120 P HA -0.011 nan 4.420 nan 0.000 0.267 120 P C 0.030 177.181 177.300 -0.249 0.000 1.209 120 P CA 0.288 63.154 63.100 -0.391 0.000 0.763 120 P CB 0.455 31.784 31.700 -0.617 0.000 0.816 121 S N 2.556 118.175 115.700 -0.135 0.000 2.573 121 S HA 0.019 4.490 4.470 0.001 0.000 0.277 121 S C 1.658 176.219 174.600 -0.064 0.000 1.346 121 S CA -0.198 57.959 58.200 -0.072 0.000 1.034 121 S CB 0.004 63.171 63.200 -0.055 0.000 0.879 121 S HN 0.413 nan 8.310 nan 0.000 0.528 122 S N 2.906 118.594 115.700 -0.019 0.000 2.402 122 S HA -0.138 4.332 4.470 0.001 0.000 0.233 122 S C 1.660 176.253 174.600 -0.012 0.000 1.030 122 S CA 1.580 59.781 58.200 0.001 0.000 1.003 122 S CB -0.510 62.704 63.200 0.023 0.000 0.813 122 S HN 0.767 nan 8.310 nan 0.000 0.477 123 E N 1.310 121.497 120.200 -0.021 0.000 2.085 123 E HA -0.138 4.212 4.350 0.001 0.000 0.194 123 E C 2.064 178.645 176.600 -0.031 0.000 0.994 123 E CA 1.187 57.574 56.400 -0.022 0.000 0.801 123 E CB -0.209 29.477 29.700 -0.025 0.000 0.743 123 E HN 0.609 nan 8.360 nan 0.000 0.453 124 E N -0.251 119.918 120.200 -0.051 0.000 2.047 124 E HA -0.176 4.174 4.350 0.001 0.000 0.191 124 E C 2.060 178.628 176.600 -0.054 0.000 0.987 124 E CA 0.837 57.199 56.400 -0.063 0.000 0.799 124 E CB -0.195 29.444 29.700 -0.101 0.000 0.752 124 E HN 0.130 nan 8.360 nan 0.000 0.449 125 L N 1.682 122.874 121.223 -0.052 0.000 2.079 125 L HA -0.241 4.099 4.340 0.001 0.000 0.210 125 L C 2.400 179.272 176.870 0.003 0.000 1.081 125 L CA 1.792 56.623 54.840 -0.015 0.000 0.752 125 L CB -0.481 41.590 42.059 0.020 0.000 0.896 125 L HN 0.089 nan 8.230 nan 0.000 0.433 126 Q N 0.047 119.847 119.800 -0.001 0.000 2.124 126 Q HA -0.152 4.188 4.340 0.001 0.000 0.202 126 Q C 1.780 177.779 176.000 -0.002 0.000 0.977 126 Q CA 1.786 57.591 55.803 0.003 0.000 0.850 126 Q CB -0.232 28.506 28.738 -0.000 0.000 0.901 126 Q HN 0.639 nan 8.270 nan 0.000 0.429 127 A N 0.719 123.533 122.820 -0.011 0.000 2.276 127 A HA 0.006 4.326 4.320 0.001 0.000 0.212 127 A C 0.516 178.093 177.584 -0.011 0.000 1.230 127 A CA 0.638 52.668 52.037 -0.013 0.000 0.844 127 A CB -0.724 18.264 19.000 -0.021 0.000 0.860 127 A HN 0.690 nan 8.150 nan 0.000 0.486 128 N N -0.963 117.734 118.700 -0.005 0.000 2.738 128 N HA -0.199 4.542 4.740 0.001 0.000 0.249 128 N C -0.396 175.109 175.510 -0.008 0.000 1.047 128 N CA 1.474 54.525 53.050 0.002 0.000 0.707 128 N CB -1.205 37.286 38.487 0.005 0.000 0.937 128 N HN 0.850 nan 8.380 nan 0.000 0.545 129 K N -1.341 119.044 120.400 -0.024 0.000 2.536 129 K HA 0.870 5.191 4.320 0.001 0.000 0.269 129 K C -1.556 174.994 176.600 -0.083 0.000 0.965 129 K CA -0.710 55.550 56.287 -0.045 0.000 0.860 129 K CB 1.921 34.392 32.500 -0.050 0.000 1.423 129 K HN 0.154 nan 8.250 nan 0.000 0.438 130 A N 1.193 123.942 122.820 -0.119 0.000 2.437 130 A HA 0.632 4.952 4.320 0.001 0.000 0.293 130 A C -1.314 176.115 177.584 -0.258 0.000 1.038 130 A CA -0.661 51.234 52.037 -0.236 0.000 0.708 130 A CB 1.820 20.670 19.000 -0.249 0.000 1.251 130 A HN 0.600 nan 8.150 nan 0.000 0.409 131 T N 3.656 118.034 114.554 -0.293 0.000 2.879 131 T HA 0.489 4.839 4.350 0.001 0.000 0.290 131 T C -0.680 173.842 174.700 -0.298 0.000 0.993 131 T CA -0.502 61.457 62.100 -0.235 0.000 0.975 131 T CB 0.980 69.802 68.868 -0.076 0.000 0.981 131 T HN 0.455 nan 8.240 nan 0.000 0.439 132 L N 3.749 124.760 121.223 -0.354 0.000 2.265 132 L HA 0.489 4.829 4.340 0.001 0.000 0.288 132 L C -0.251 176.550 176.870 -0.115 0.000 1.058 132 L CA -0.493 54.182 54.840 -0.275 0.000 0.809 132 L CB 1.266 43.096 42.059 -0.381 0.000 1.179 132 L HN 0.460 nan 8.230 nan 0.000 0.429 133 V N 3.539 123.456 119.914 0.006 0.000 2.313 133 V HA 0.208 4.328 4.120 0.001 0.000 0.278 133 V C 0.104 176.266 176.094 0.113 0.000 1.017 133 V CA -0.558 61.695 62.300 -0.078 0.000 0.823 133 V CB 1.780 33.524 31.823 -0.133 0.000 1.010 133 V HN 0.868 nan 8.190 nan 0.000 0.443 134 c N 7.763 126.457 118.600 0.156 0.000 2.239 134 c HA 0.627 5.198 4.570 0.001 0.000 0.325 134 c C -0.043 174.041 174.090 -0.009 0.000 1.231 134 c CA -0.609 55.738 56.329 0.030 0.000 1.652 134 c CB -0.967 41.411 42.510 -0.221 0.000 2.284 134 c HN 0.819 nan 8.230 nan 0.000 0.499 135 L N 7.632 128.870 121.223 0.025 0.000 2.282 135 L HA 0.598 4.938 4.340 0.001 0.000 0.288 135 L C -0.235 176.671 176.870 0.060 0.000 1.033 135 L CA -0.269 54.612 54.840 0.068 0.000 0.807 135 L CB 1.129 43.271 42.059 0.139 0.000 1.209 135 L HN 0.531 nan 8.230 nan 0.000 0.423 136 I N 2.220 122.856 120.570 0.110 0.000 2.433 136 I HA 0.508 4.678 4.170 0.001 0.000 0.292 136 I C -0.051 176.274 176.117 0.347 0.000 1.001 136 I CA -0.144 61.247 61.300 0.153 0.000 1.119 136 I CB 2.009 40.038 38.000 0.049 0.000 1.289 136 I HN 0.539 nan 8.210 nan 0.000 0.438 137 S N 3.055 118.949 115.700 0.324 0.000 2.651 137 S HA 0.431 4.901 4.470 0.001 0.000 0.279 137 S C -1.144 173.600 174.600 0.241 0.000 1.148 137 S CA -0.446 57.908 58.200 0.257 0.000 0.837 137 S CB 1.237 64.511 63.200 0.125 0.000 1.138 137 S HN 0.734 nan 8.310 nan 0.000 0.478 138 D N 0.708 121.139 120.400 0.051 0.000 2.697 138 D HA -0.153 4.488 4.640 0.001 0.000 0.238 138 D C -0.644 175.717 176.300 0.102 0.000 1.152 138 D CA 1.653 55.669 54.000 0.027 0.000 0.666 138 D CB -1.846 38.979 40.800 0.042 0.000 1.037 138 D HN 0.445 nan 8.370 nan 0.000 0.423 139 F N -1.318 118.677 119.950 0.076 0.000 2.532 139 F HA 0.735 5.263 4.527 0.000 0.000 0.321 139 F C -0.784 175.156 175.800 0.232 0.000 1.089 139 F CA -1.550 56.449 58.000 -0.001 0.000 0.926 139 F CB 1.660 40.547 39.000 -0.190 0.000 1.168 139 F HN -0.087 nan 8.300 nan 0.000 0.459 140 Y N 2.971 123.436 120.300 0.276 0.000 2.441 140 Y HA 0.595 5.146 4.550 0.001 0.000 0.334 140 Y C -3.056 173.082 175.900 0.397 0.000 1.061 140 Y CA -2.591 55.682 58.100 0.289 0.000 1.032 140 Y CB 2.647 41.224 38.460 0.195 0.000 1.266 140 Y HN 0.450 nan 8.280 nan 0.000 0.441 141 P HA 0.138 nan 4.420 nan 0.000 0.270 141 P C -0.209 176.971 177.300 -0.200 0.000 1.223 141 P CA 0.151 62.861 63.100 -0.650 0.000 0.785 141 P CB 0.704 32.102 31.700 -0.504 0.000 0.923 142 G N 0.933 109.314 108.800 -0.699 0.000 3.008 142 G HA2 0.428 4.389 3.960 0.001 0.000 0.272 142 G HA3 0.428 4.389 3.960 0.001 0.000 0.272 142 G C -0.345 174.490 174.900 -0.108 0.000 0.764 142 G CA 0.174 44.848 45.100 -0.710 0.000 2.029 142 G HN 0.628 nan 8.290 nan 0.000 0.587 143 A N 0.673 123.602 122.820 0.181 0.000 2.500 143 A HA 0.625 4.946 4.320 0.001 0.000 0.288 143 A C -0.769 176.787 177.584 -0.047 0.000 1.045 143 A CA -0.278 51.786 52.037 0.045 0.000 0.830 143 A CB 1.010 19.962 19.000 -0.081 0.000 1.337 143 A HN 1.619 nan 8.150 nan 0.000 0.400 144 V N -0.337 119.511 119.914 -0.110 0.000 2.888 144 V HA 0.936 5.056 4.120 0.001 0.000 0.309 144 V C -0.245 175.768 176.094 -0.135 0.000 1.114 144 V CA -0.231 61.941 62.300 -0.213 0.000 0.940 144 V CB 1.595 33.121 31.823 -0.495 0.000 1.021 144 V HN 1.392 nan 8.190 nan 0.000 0.426 145 T N 0.898 115.380 114.554 -0.120 0.000 2.753 145 T HA 0.650 5.000 4.350 0.001 0.000 0.297 145 T C -0.333 174.305 174.700 -0.104 0.000 0.981 145 T CA -0.502 61.550 62.100 -0.080 0.000 0.956 145 T CB 1.103 69.933 68.868 -0.062 0.000 0.936 145 T HN 1.245 nan 8.240 nan 0.000 0.463 146 V N 2.874 122.732 119.914 -0.095 0.000 2.481 146 V HA 0.824 4.944 4.120 0.001 0.000 0.286 146 V C -0.176 175.833 176.094 -0.141 0.000 1.042 146 V CA -0.460 61.742 62.300 -0.163 0.000 0.928 146 V CB 0.784 32.505 31.823 -0.169 0.000 0.986 146 V HN 1.308 nan 8.190 nan 0.000 0.462 147 A N 5.908 128.588 122.820 -0.232 0.000 2.449 147 A HA 0.831 5.151 4.320 0.001 0.000 0.302 147 A C -1.689 175.762 177.584 -0.221 0.000 1.048 147 A CA -0.663 51.301 52.037 -0.122 0.000 0.708 147 A CB 1.165 20.134 19.000 -0.052 0.000 1.274 147 A HN 0.895 nan 8.150 nan 0.000 0.410 148 W N 1.245 122.562 121.300 0.028 0.000 2.689 148 W HA 0.660 5.321 4.660 0.000 0.000 0.340 148 W C 0.046 176.586 176.519 0.035 0.000 1.060 148 W CA -0.238 57.135 57.345 0.047 0.000 1.218 148 W CB 1.987 31.490 29.460 0.070 0.000 1.410 148 W HN 0.714 nan 8.180 nan 0.000 0.528 149 K N 1.088 121.664 120.400 0.293 0.000 2.565 149 K HA 0.829 5.149 4.320 0.001 0.000 0.251 149 K C -1.373 175.243 176.600 0.027 0.000 0.956 149 K CA -0.996 55.367 56.287 0.126 0.000 0.809 149 K CB 1.630 34.166 32.500 0.060 0.000 1.267 149 K HN 0.424 nan 8.250 nan 0.000 0.438 150 A N 3.093 125.827 122.820 -0.142 0.000 2.253 150 A HA 0.448 4.769 4.320 0.001 0.000 0.316 150 A C -0.454 176.988 177.584 -0.238 0.000 1.327 150 A CA -0.239 51.483 52.037 -0.525 0.000 0.917 150 A CB -0.115 18.272 19.000 -1.022 0.000 1.162 150 A HN 0.891 nan 8.150 nan 0.000 0.535 151 D N 1.762 122.057 120.400 -0.176 0.000 2.800 151 D HA -0.191 4.449 4.640 0.001 0.000 0.232 151 D C 1.203 177.487 176.300 -0.027 0.000 1.137 151 D CA 2.746 56.716 54.000 -0.050 0.000 0.718 151 D CB -1.316 39.501 40.800 0.029 0.000 1.084 151 D HN 1.811 nan 8.370 nan 0.000 0.432 152 G N -1.498 107.284 108.800 -0.030 0.000 2.454 152 G HA2 -0.330 3.630 3.960 0.001 0.000 0.225 152 G HA3 -0.330 3.630 3.960 0.001 0.000 0.225 152 G C 0.499 175.397 174.900 -0.003 0.000 1.138 152 G CA 0.382 45.475 45.100 -0.012 0.000 0.667 152 G HN 0.689 nan 8.290 nan 0.000 0.512 153 S N 4.542 120.240 115.700 -0.002 0.000 2.510 153 S HA 0.488 4.959 4.470 0.001 0.000 0.279 153 S C -1.873 172.736 174.600 0.016 0.000 1.284 153 S CA -0.263 57.942 58.200 0.009 0.000 1.059 153 S CB 1.578 64.789 63.200 0.019 0.000 0.901 153 S HN 0.555 nan 8.310 nan 0.000 0.491 154 P HA 0.123 nan 4.420 nan 0.000 0.271 154 P C -0.922 176.415 177.300 0.063 0.000 1.220 154 P CA -0.248 62.886 63.100 0.057 0.000 0.768 154 P CB 0.513 32.243 31.700 0.050 0.000 0.848 155 V N 5.536 125.508 119.914 0.096 0.000 2.350 155 V HA 0.092 4.213 4.120 0.001 0.000 0.276 155 V C 1.503 177.654 176.094 0.095 0.000 1.028 155 V CA -0.109 62.239 62.300 0.080 0.000 0.860 155 V CB 0.926 32.796 31.823 0.078 0.000 0.990 155 V HN 0.586 nan 8.190 nan 0.000 0.453 156 K N 4.484 124.924 120.400 0.066 0.000 2.168 156 K HA 0.386 4.707 4.320 0.001 0.000 0.201 156 K C 0.936 177.563 176.600 0.045 0.000 1.049 156 K CA 0.783 57.109 56.287 0.065 0.000 0.974 156 K CB -0.029 32.501 32.500 0.050 0.000 0.792 156 K HN 0.566 nan 8.250 nan 0.000 0.463 157 A N 0.698 123.535 122.820 0.028 0.000 2.407 157 A HA 0.521 4.841 4.320 0.001 0.000 0.248 157 A C 1.246 178.822 177.584 -0.013 0.000 1.082 157 A CA 0.078 52.121 52.037 0.011 0.000 0.785 157 A CB -0.621 18.386 19.000 0.011 0.000 1.020 157 A HN 0.839 nan 8.150 nan 0.000 0.489 158 G N 0.317 109.104 108.800 -0.023 0.000 2.179 158 G HA2 -0.168 3.792 3.960 0.001 0.000 0.260 158 G HA3 -0.168 3.792 3.960 0.001 0.000 0.260 158 G C 0.194 175.046 174.900 -0.080 0.000 0.977 158 G CA 0.193 45.260 45.100 -0.056 0.000 0.641 158 G HN 1.415 nan 8.290 nan 0.000 0.533 159 V N 1.295 121.187 119.914 -0.038 0.000 2.546 159 V HA 0.601 4.721 4.120 0.001 0.000 0.284 159 V C 0.309 176.447 176.094 0.072 0.000 1.050 159 V CA 0.362 62.665 62.300 0.005 0.000 0.981 159 V CB 1.441 33.339 31.823 0.125 0.000 0.990 159 V HN 0.598 nan 8.190 nan 0.000 0.474 160 E N 1.851 122.131 120.200 0.133 0.000 2.542 160 E HA 0.414 4.765 4.350 0.001 0.000 0.298 160 E C -1.157 175.585 176.600 0.236 0.000 0.980 160 E CA -0.625 55.856 56.400 0.135 0.000 0.792 160 E CB 1.258 30.990 29.700 0.053 0.000 1.463 160 E HN 0.484 nan 8.360 nan 0.000 0.389 161 T N 2.115 116.801 114.554 0.220 0.000 2.867 161 T HA 0.434 4.784 4.350 0.001 0.000 0.282 161 T C 0.288 175.103 174.700 0.191 0.000 1.000 161 T CA -0.576 61.671 62.100 0.244 0.000 1.042 161 T CB 1.490 70.483 68.868 0.209 0.000 0.973 161 T HN 0.552 nan 8.240 nan 0.000 0.465 162 T N -0.060 114.623 114.554 0.214 0.000 2.899 162 T HA 0.500 4.850 4.350 0.001 0.000 0.284 162 T C 0.518 175.320 174.700 0.170 0.000 1.004 162 T CA -1.011 61.195 62.100 0.176 0.000 1.043 162 T CB 0.447 69.431 68.868 0.193 0.000 1.013 162 T HN 0.637 nan 8.240 nan 0.000 0.518 163 T N 0.525 115.170 114.554 0.152 0.000 2.913 163 T HA 0.416 4.766 4.350 0.001 0.000 0.297 163 T C -2.564 172.259 174.700 0.206 0.000 1.029 163 T CA -1.482 60.715 62.100 0.161 0.000 1.104 163 T CB -0.240 68.709 68.868 0.136 0.000 0.964 163 T HN 0.430 nan 8.240 nan 0.000 0.532 164 P HA 0.275 nan 4.420 nan 0.000 0.266 164 P C -0.640 176.854 177.300 0.322 0.000 1.195 164 P CA -0.124 63.183 63.100 0.345 0.000 0.768 164 P CB 0.532 32.471 31.700 0.397 0.000 0.838 165 S N 1.204 117.058 115.700 0.257 0.000 2.571 165 S HA 0.286 4.756 4.470 0.001 0.000 0.284 165 S C 0.740 175.265 174.600 -0.125 0.000 1.128 165 S CA -0.803 57.471 58.200 0.124 0.000 0.970 165 S CB 0.830 64.071 63.200 0.068 0.000 1.039 165 S HN 0.466 nan 8.310 nan 0.000 0.485 166 K N 3.145 123.281 120.400 -0.440 0.000 2.418 166 K HA 0.074 4.395 4.320 0.001 0.000 0.195 166 K C 1.227 177.628 176.600 -0.332 0.000 1.035 166 K CA 0.846 56.685 56.287 -0.747 0.000 1.003 166 K CB -0.136 31.744 32.500 -1.034 0.000 0.793 166 K HN 0.522 nan 8.250 nan 0.000 0.494 167 Q N 1.046 120.734 119.800 -0.187 0.000 1.825 167 Q HA -0.365 3.975 4.340 0.001 0.000 0.182 167 Q C -0.122 175.820 176.000 -0.098 0.000 2.920 167 Q CA 3.039 58.779 55.803 -0.105 0.000 0.243 167 Q CB -1.491 27.199 28.738 -0.080 0.000 0.346 167 Q HN 0.787 nan 8.270 nan 0.000 0.383 171 N N -0.393 118.222 118.700 -0.143 0.000 1.771 171 N HA -0.250 4.490 4.740 0.001 0.000 0.215 171 N C -0.893 174.497 175.510 -0.199 0.000 0.901 171 N CA 1.539 54.496 53.050 -0.155 0.000 4.070 171 N CB -0.735 37.692 38.487 -0.101 0.000 0.698 171 N HN 0.001 nan 8.380 nan 0.000 0.274 172 K N 1.305 121.621 120.400 -0.140 0.000 2.355 172 K HA 0.104 4.425 4.320 0.001 0.000 0.270 172 K C -0.485 175.969 176.600 -0.244 0.000 1.003 172 K CA 0.440 56.673 56.287 -0.090 0.000 0.957 172 K CB 0.021 32.483 32.500 -0.062 0.000 0.939 172 K HN 0.218 nan 8.250 nan 0.000 0.482 173 Y N -0.282 119.815 120.300 -0.338 0.000 2.354 173 Y HA 0.441 4.992 4.550 0.001 0.000 0.322 173 Y C 0.662 176.020 175.900 -0.903 0.000 1.253 173 Y CA -0.294 57.464 58.100 -0.571 0.000 1.272 173 Y CB 1.484 39.559 38.460 -0.643 0.000 1.255 173 Y HN 0.639 nan 8.280 nan 0.000 0.500 174 A N 0.690 123.293 122.820 -0.363 0.000 2.569 174 A HA 0.999 5.319 4.320 0.001 0.000 0.290 174 A C -1.397 176.325 177.584 0.229 0.000 1.136 174 A CA -0.129 51.869 52.037 -0.065 0.000 0.710 174 A CB 1.481 20.486 19.000 0.009 0.000 1.303 174 A HN 1.087 nan 8.150 nan 0.000 0.413 175 A N -0.562 122.468 122.820 0.350 0.000 2.564 175 A HA 0.868 5.189 4.320 0.001 0.000 0.291 175 A C -0.811 176.908 177.584 0.225 0.000 1.102 175 A CA -0.061 52.162 52.037 0.309 0.000 0.660 175 A CB 0.795 20.028 19.000 0.389 0.000 1.283 175 A HN 1.659 nan 8.150 nan 0.000 0.430 176 S N -0.315 115.510 115.700 0.210 0.000 2.546 176 S HA 0.744 5.215 4.470 0.001 0.000 0.272 176 S C -0.841 173.885 174.600 0.209 0.000 1.140 176 S CA -0.397 57.904 58.200 0.168 0.000 0.920 176 S CB 1.733 65.073 63.200 0.234 0.000 1.083 176 S HN 1.201 nan 8.310 nan 0.000 0.476 177 S N 1.593 117.373 115.700 0.133 0.000 2.532 177 S HA 0.769 5.240 4.470 0.001 0.000 0.299 177 S C -1.823 172.978 174.600 0.336 0.000 1.105 177 S CA -0.414 57.985 58.200 0.331 0.000 1.018 177 S CB 0.380 63.764 63.200 0.307 0.000 1.021 177 S HN 0.526 nan 8.310 nan 0.000 0.483 178 Y N 2.700 123.180 120.300 0.301 0.000 2.468 178 Y HA 0.707 5.257 4.550 0.001 0.000 0.342 178 Y C -0.334 175.397 175.900 -0.281 0.000 1.021 178 Y CA -1.062 57.068 58.100 0.050 0.000 1.079 178 Y CB 1.708 40.168 38.460 0.000 0.000 1.226 178 Y HN 0.516 nan 8.280 nan 0.000 0.460 179 L N 2.980 123.937 121.223 -0.444 0.000 2.490 179 L HA 0.435 4.775 4.340 0.001 0.000 0.256 179 L C -0.611 176.041 176.870 -0.362 0.000 1.089 179 L CA -0.625 53.812 54.840 -0.672 0.000 0.916 179 L CB 0.648 41.869 42.059 -1.396 0.000 1.188 179 L HN 0.564 nan 8.230 nan 0.000 0.476 180 S N 4.422 120.007 115.700 -0.191 0.000 2.494 180 S HA 0.597 5.068 4.470 0.001 0.000 0.312 180 S C -0.167 174.361 174.600 -0.120 0.000 1.121 180 S CA -0.678 57.444 58.200 -0.131 0.000 1.068 180 S CB -0.350 62.801 63.200 -0.081 0.000 1.141 180 S HN 0.487 nan 8.310 nan 0.000 0.527 181 L N 0.224 121.369 121.223 -0.131 0.000 2.286 181 L HA 0.845 5.185 4.340 0.001 0.000 0.265 181 L C 0.291 177.142 176.870 -0.032 0.000 1.012 181 L CA -1.048 53.752 54.840 -0.067 0.000 0.818 181 L CB -0.049 41.978 42.059 -0.053 0.000 1.337 181 L HN 0.486 nan 8.230 nan 0.000 0.438 182 T N -2.259 112.307 114.554 0.020 0.000 2.918 182 T HA 0.313 4.663 4.350 0.001 0.000 0.302 182 T C -1.669 173.080 174.700 0.083 0.000 1.045 182 T CA -1.104 61.020 62.100 0.039 0.000 1.114 182 T CB 0.630 69.529 68.868 0.052 0.000 0.965 182 T HN 0.695 nan 8.240 nan 0.000 0.540 183 P HA -0.168 nan 4.420 nan 0.000 0.219 183 P C 1.148 178.565 177.300 0.195 0.000 1.146 183 P CA 1.149 64.328 63.100 0.131 0.000 0.808 183 P CB 0.296 32.045 31.700 0.080 0.000 0.779 184 E N 0.089 120.373 120.200 0.140 0.000 2.076 184 E HA -0.181 4.169 4.350 0.001 0.000 0.190 184 E C 2.398 179.101 176.600 0.171 0.000 0.979 184 E CA 0.462 56.939 56.400 0.128 0.000 0.807 184 E CB -0.245 29.506 29.700 0.086 0.000 0.761 184 E HN 0.139 nan 8.360 nan 0.000 0.454 185 Q N 0.406 120.327 119.800 0.202 0.000 2.096 185 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 185 Q C 1.987 178.243 176.000 0.428 0.000 0.982 185 Q CA 1.791 57.769 55.803 0.292 0.000 0.850 185 Q CB -0.432 28.447 28.738 0.236 0.000 0.901 185 Q HN 0.577 nan 8.270 nan 0.000 0.422 186 W N 1.335 122.709 121.300 0.123 0.000 2.338 186 W HA -0.231 4.430 4.660 0.001 0.000 0.304 186 W C 1.091 177.727 176.519 0.194 0.000 1.212 186 W CA 1.505 58.881 57.345 0.051 0.000 1.264 186 W CB 0.022 29.427 29.460 -0.092 0.000 1.142 186 W HN 0.108 nan 8.180 nan 0.000 0.512 187 K N 0.304 120.710 120.400 0.011 0.000 2.366 187 K HA -0.058 4.262 4.320 0.001 0.000 0.198 187 K C 1.633 178.198 176.600 -0.058 0.000 1.044 187 K CA 1.233 57.439 56.287 -0.135 0.000 0.973 187 K CB -0.195 32.300 32.500 -0.008 0.000 0.767 187 K HN 0.010 nan 8.250 nan 0.000 0.475 188 S N 0.298 116.031 115.700 0.056 0.000 2.677 188 S HA 0.135 4.605 4.470 0.001 0.000 0.246 188 S C -0.477 173.997 174.600 -0.211 0.000 1.005 188 S CA -0.579 57.599 58.200 -0.036 0.000 1.062 188 S CB -0.329 62.857 63.200 -0.024 0.000 0.778 188 S HN 0.195 nan 8.310 nan 0.000 0.461 189 H N -0.298 118.737 119.070 -0.059 0.000 2.974 189 H HA 0.419 4.975 4.556 0.001 0.000 0.366 189 H C 0.528 175.766 175.328 -0.150 0.000 1.155 189 H CA -0.848 55.125 56.048 -0.125 0.000 1.186 189 H CB 1.679 31.286 29.762 -0.259 0.000 1.799 189 H HN 0.012 nan 8.280 nan 0.000 0.541 190 K N 1.125 121.497 120.400 -0.046 0.000 2.057 190 K HA -0.006 4.314 4.320 0.001 0.000 0.207 190 K C -0.334 176.242 176.600 -0.041 0.000 1.049 190 K CA 1.364 57.617 56.287 -0.057 0.000 0.931 190 K CB 0.240 32.709 32.500 -0.051 0.000 0.714 190 K HN 0.622 nan 8.250 nan 0.000 0.440 191 S N -1.795 113.880 115.700 -0.042 0.000 2.552 191 S HA 0.372 4.842 4.470 0.001 0.000 0.272 191 S C -1.527 173.052 174.600 -0.035 0.000 1.150 191 S CA -1.123 57.093 58.200 0.026 0.000 0.849 191 S CB 0.689 63.907 63.200 0.031 0.000 1.113 191 S HN 0.096 nan 8.310 nan 0.000 0.458 192 Y N 0.544 120.913 120.300 0.116 0.000 2.393 192 Y HA 0.744 5.294 4.550 0.001 0.000 0.341 192 Y C 0.288 176.297 175.900 0.181 0.000 0.988 192 Y CA -0.376 57.834 58.100 0.184 0.000 1.078 192 Y CB 2.594 41.244 38.460 0.317 0.000 1.203 192 Y HN 0.827 nan 8.280 nan 0.000 0.453 193 S N 1.507 117.375 115.700 0.281 0.000 2.526 193 S HA 0.469 4.939 4.470 0.001 0.000 0.293 193 S C -1.483 173.150 174.600 0.055 0.000 1.092 193 S CA -0.708 57.577 58.200 0.141 0.000 0.980 193 S CB 1.620 64.851 63.200 0.051 0.000 1.048 193 S HN 0.742 nan 8.310 nan 0.000 0.483 194 c N 4.629 123.135 118.600 -0.156 0.000 2.293 194 c HA 0.623 5.194 4.570 0.001 0.000 0.323 194 c C -0.597 173.282 174.090 -0.351 0.000 1.240 194 c CA -0.473 55.539 56.329 -0.529 0.000 1.497 194 c CB -0.626 41.360 42.510 -0.873 0.000 2.171 194 c HN 0.941 nan 8.230 nan 0.000 0.465 195 Q N 4.560 124.175 119.800 -0.307 0.000 2.333 195 Q HA 0.659 4.999 4.340 0.001 0.000 0.265 195 Q C -1.111 174.761 176.000 -0.214 0.000 0.989 195 Q CA -0.634 55.047 55.803 -0.204 0.000 0.842 195 Q CB 1.892 30.555 28.738 -0.125 0.000 1.262 195 Q HN 0.542 nan 8.270 nan 0.000 0.451 196 V N 3.239 123.038 119.914 -0.192 0.000 2.398 196 V HA 0.446 4.567 4.120 0.001 0.000 0.286 196 V C -0.879 175.138 176.094 -0.129 0.000 1.026 196 V CA -0.076 62.115 62.300 -0.182 0.000 0.868 196 V CB 1.775 33.469 31.823 -0.215 0.000 0.982 196 V HN 0.960 nan 8.190 nan 0.000 0.443 197 T N 6.731 121.217 114.554 -0.113 0.000 2.770 197 T HA 0.312 4.662 4.350 0.001 0.000 0.297 197 T C -0.242 174.415 174.700 -0.072 0.000 0.997 197 T CA -0.010 62.043 62.100 -0.077 0.000 0.949 197 T CB -0.169 68.656 68.868 -0.073 0.000 0.941 197 T HN 0.763 nan 8.240 nan 0.000 0.457 198 H N 4.154 123.140 119.070 -0.140 0.000 2.638 198 H HA 0.157 4.713 4.556 0.001 0.000 0.242 198 H C -0.371 174.908 175.328 -0.081 0.000 1.610 198 H CA -0.155 55.808 56.048 -0.140 0.000 1.275 198 H CB -0.197 29.476 29.762 -0.149 0.000 1.583 198 H HN 0.855 nan 8.280 nan 0.000 0.556 199 E N 1.916 121.959 120.200 -0.261 0.000 2.689 199 E HA -0.174 4.176 4.350 0.001 0.000 0.165 199 E C 0.476 177.023 176.600 -0.089 0.000 1.609 199 E CA 0.596 56.874 56.400 -0.203 0.000 0.674 199 E CB -1.215 28.311 29.700 -0.289 0.000 1.103 199 E HN 1.131 nan 8.360 nan 0.000 0.373 204 T N 2.840 117.380 114.554 -0.024 0.000 2.788 204 T HA 0.539 4.890 4.350 0.001 0.000 0.296 204 T C -0.240 174.431 174.700 -0.047 0.000 1.009 204 T CA -0.426 61.649 62.100 -0.043 0.000 0.949 204 T CB 0.823 69.664 68.868 -0.044 0.000 0.946 204 T HN 0.378 nan 8.240 nan 0.000 0.453 205 V N 4.762 124.638 119.914 -0.063 0.000 2.459 205 V HA 0.606 4.726 4.120 0.001 0.000 0.295 205 V C -0.033 176.006 176.094 -0.092 0.000 1.029 205 V CA -0.896 61.364 62.300 -0.067 0.000 0.874 205 V CB 1.522 33.304 31.823 -0.067 0.000 0.985 205 V HN 0.958 nan 8.190 nan 0.000 0.438 206 E N 3.717 123.868 120.200 -0.082 0.000 2.340 206 E HA 0.719 5.069 4.350 0.001 0.000 0.273 206 E C -1.647 174.904 176.600 -0.082 0.000 0.891 206 E CA -1.277 55.064 56.400 -0.099 0.000 0.757 206 E CB 2.658 32.306 29.700 -0.086 0.000 1.231 206 E HN 0.272 nan 8.360 nan 0.000 0.439 207 K N 1.376 121.719 120.400 -0.095 0.000 2.316 207 K HA 0.511 4.832 4.320 0.001 0.000 0.251 207 K C -0.998 175.585 176.600 -0.028 0.000 0.934 207 K CA -0.847 55.399 56.287 -0.069 0.000 0.802 207 K CB 2.268 34.709 32.500 -0.100 0.000 1.171 207 K HN 0.653 nan 8.250 nan 0.000 0.426 208 T N 0.771 115.330 114.554 0.007 0.000 2.829 208 T HA 0.440 4.791 4.350 0.001 0.000 0.280 208 T C -0.615 174.143 174.700 0.096 0.000 0.999 208 T CA -0.598 61.540 62.100 0.063 0.000 0.983 208 T CB 1.587 70.484 68.868 0.048 0.000 0.968 208 T HN 0.123 nan 8.240 nan 0.000 0.446 209 V N 2.686 122.713 119.914 0.188 0.000 2.409 209 V HA 0.682 4.803 4.120 0.001 0.000 0.290 209 V C 0.021 176.293 176.094 0.296 0.000 1.017 209 V CA -0.856 61.588 62.300 0.241 0.000 0.841 209 V CB 1.273 33.274 31.823 0.297 0.000 1.003 209 V HN 1.105 nan 8.190 nan 0.000 0.426 210 A N 6.279 129.209 122.820 0.182 0.000 2.309 210 A HA 0.737 5.057 4.320 0.001 0.000 0.298 210 A C -1.669 175.913 177.584 -0.003 0.000 1.165 210 A CA -1.554 50.533 52.037 0.083 0.000 0.821 210 A CB 0.819 19.843 19.000 0.040 0.000 1.102 210 A HN 0.671 nan 8.150 nan 0.000 0.500 211 P HA -0.012 nan 4.420 nan 0.000 0.229 211 P C -0.150 177.053 177.300 -0.163 0.000 1.150 211 P CA 1.522 64.286 63.100 -0.560 0.000 0.765 211 P CB 0.165 31.387 31.700 -0.797 0.000 0.783 212 T N -2.545 111.972 114.554 -0.061 0.000 2.885 212 T HA 0.264 4.614 4.350 0.001 0.000 0.322 212 T C 0.164 174.873 174.700 0.016 0.000 1.387 212 T CA -0.418 61.678 62.100 -0.007 0.000 1.041 212 T CB 2.559 71.409 68.868 -0.029 0.000 1.287 212 T HN -0.234 nan 8.240 nan 0.000 0.491 213 E N -0.069 120.149 120.200 0.030 0.000 2.475 213 E HA 0.310 4.661 4.350 0.001 0.000 0.205 213 E C 0.296 176.909 176.600 0.021 0.000 0.822 213 E CA 0.411 56.829 56.400 0.030 0.000 1.240 213 E CB 0.526 30.253 29.700 0.044 0.000 1.222 213 E HN 0.933 nan 8.360 nan 0.000 0.581 214 C N -2.112 117.201 119.300 0.022 0.000 3.320 214 C HA 0.984 5.444 4.460 0.001 0.000 0.335 214 C C -0.370 174.630 174.990 0.016 0.000 1.430 214 C CA -0.720 58.308 59.018 0.017 0.000 1.271 214 C CB 1.437 29.188 27.740 0.019 0.000 1.609 214 C HN 0.153 nan 8.230 nan 0.000 0.457 215 S N 0.000 115.708 115.700 0.013 0.000 2.498 215 S HA 0.000 4.470 4.470 0.001 0.000 0.327 215 S CA 0.000 58.207 58.200 0.012 0.000 1.107 215 S CB 0.000 63.205 63.200 0.008 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517