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 2a5z_1_B DATA FIRST_RESID 24 DATA SEQUENCE TTPGLXSPSE KLKLSTLTTS IATSDFYASY DFXXHSIGLT SANNISLLST DATA SEQUENCE GNISLQNILS EGNHFGVQPI VSSTTANASF LAGXLXAIFP KESELEVTVY DATA SEQUENCE FKTPSAFNPA QLTVIGSTSI GLGISDRSGL IIENGNAFGG IVKASAATET DATA SEQUENCE GSTYALSTST WYICKFKXLT DDRFKVTLYS DSGTQLYSYT STAAXFRADN DATA SEQUENCE ATAHIGFKTQ CKTATAGISL ISIDLIEFKA KVSATRAKV 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.697 174.700 -0.004 0.000 1.109 24 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 24 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 25 T N 2.292 116.843 114.554 -0.005 0.000 2.886 25 T HA 0.786 5.136 4.350 0.000 0.000 0.292 25 T C -2.824 171.873 174.700 -0.005 0.000 1.012 25 T CA -1.193 60.904 62.100 -0.005 0.000 0.982 25 T CB 1.442 70.307 68.868 -0.005 0.000 1.018 25 T HN 0.135 nan 8.240 nan 0.000 0.451 26 P HA 0.604 nan 4.420 nan 0.000 0.269 26 P C 0.176 177.473 177.300 -0.006 0.000 1.209 26 P CA -0.022 63.074 63.100 -0.005 0.000 0.776 26 P CB 0.723 32.420 31.700 -0.005 0.000 0.876 27 G N 0.480 109.276 108.800 -0.007 0.000 2.428 27 G HA2 0.373 4.333 3.960 0.000 0.000 0.305 27 G HA3 0.373 4.333 3.960 0.000 0.000 0.305 27 G C -1.340 173.555 174.900 -0.008 0.000 1.260 27 G CA -0.783 44.313 45.100 -0.007 0.000 0.853 27 G HN 0.455 nan 8.290 nan 0.000 0.480 31 P HA -0.084 nan 4.420 nan 0.000 0.217 31 P C 1.660 178.940 177.300 -0.034 0.000 1.148 31 P CA 1.771 64.854 63.100 -0.029 0.000 0.828 31 P CB -0.009 31.674 31.700 -0.028 0.000 0.783 32 S N -0.600 115.079 115.700 -0.034 0.000 2.368 32 S HA -0.195 4.275 4.470 0.000 0.000 0.225 32 S C 1.844 176.422 174.600 -0.037 0.000 1.030 32 S CA 1.396 59.573 58.200 -0.038 0.000 0.999 32 S CB -0.633 62.545 63.200 -0.037 0.000 0.844 32 S HN 0.178 nan 8.310 nan 0.000 0.459 33 E N 0.584 120.765 120.200 -0.032 0.000 2.106 33 E HA -0.134 4.216 4.350 0.000 0.000 0.192 33 E C 2.122 178.702 176.600 -0.033 0.000 0.984 33 E CA 1.148 57.531 56.400 -0.029 0.000 0.806 33 E CB -0.117 29.569 29.700 -0.024 0.000 0.750 33 E HN 0.546 nan 8.360 nan 0.000 0.458 34 K N 1.063 121.442 120.400 -0.034 0.000 2.057 34 K HA -0.183 4.137 4.320 0.000 0.000 0.207 34 K C 2.176 178.746 176.600 -0.049 0.000 1.049 34 K CA 0.930 57.194 56.287 -0.038 0.000 0.931 34 K CB -0.118 32.362 32.500 -0.033 0.000 0.714 34 K HN 0.064 nan 8.250 nan 0.000 0.440 35 L N 1.337 122.530 121.223 -0.050 0.000 2.046 35 L HA -0.141 4.199 4.340 0.000 0.000 0.208 35 L C 1.771 178.601 176.870 -0.068 0.000 1.077 35 L CA 1.836 56.640 54.840 -0.061 0.000 0.747 35 L CB -0.339 41.687 42.059 -0.055 0.000 0.896 35 L HN 0.084 nan 8.230 nan 0.000 0.432 36 K N -0.745 119.623 120.400 -0.054 0.000 2.057 36 K HA -0.156 4.164 4.320 0.000 0.000 0.207 36 K C 2.023 178.592 176.600 -0.052 0.000 1.049 36 K CA 1.547 57.806 56.287 -0.046 0.000 0.931 36 K CB -0.421 32.059 32.500 -0.034 0.000 0.714 36 K HN 0.233 nan 8.250 nan 0.000 0.440 37 L N 1.226 122.416 121.223 -0.054 0.000 2.217 37 L HA -0.114 4.226 4.340 0.000 0.000 0.211 37 L C 2.206 179.021 176.870 -0.091 0.000 1.107 37 L CA 1.606 56.413 54.840 -0.055 0.000 0.783 37 L CB -0.555 41.479 42.059 -0.042 0.000 0.919 37 L HN 0.187 nan 8.230 nan 0.000 0.442 38 S N -2.130 113.499 115.700 -0.118 0.000 2.423 38 S HA -0.124 4.346 4.470 0.000 0.000 0.231 38 S C 1.508 175.898 174.600 -0.351 0.000 1.014 38 S CA 1.211 59.301 58.200 -0.183 0.000 0.965 38 S CB -0.951 62.156 63.200 -0.156 0.000 0.785 38 S HN 0.593 nan 8.310 nan 0.000 0.495 39 T N -0.491 113.880 114.554 -0.305 0.000 3.215 39 T HA 0.469 4.819 4.350 0.000 0.000 0.271 39 T C -0.001 174.656 174.700 -0.072 0.000 1.012 39 T CA -0.690 61.153 62.100 -0.430 0.000 0.899 39 T CB -0.266 68.492 68.868 -0.182 0.000 1.089 39 T HN 0.268 nan 8.240 nan 0.000 0.552 40 L N 3.214 124.399 121.223 -0.063 0.000 2.455 40 L HA 0.358 4.698 4.340 0.000 0.000 0.272 40 L C 0.051 176.982 176.870 0.103 0.000 1.174 40 L CA 0.402 55.258 54.840 0.027 0.000 0.869 40 L CB 0.239 42.293 42.059 -0.009 0.000 1.130 40 L HN 0.169 nan 8.230 nan 0.000 0.474 41 T N 4.154 118.767 114.554 0.099 0.000 2.853 41 T HA 0.089 4.440 4.350 0.000 0.000 0.298 41 T C 0.321 174.986 174.700 -0.058 0.000 0.978 41 T CA -0.101 62.013 62.100 0.023 0.000 1.152 41 T CB -0.251 68.623 68.868 0.009 0.000 0.914 41 T HN 0.783 nan 8.240 nan 0.000 0.539 42 T N 3.549 117.985 114.554 -0.196 0.000 2.902 42 T HA 0.147 4.497 4.350 0.000 0.000 0.301 42 T C 1.435 176.104 174.700 -0.052 0.000 1.012 42 T CA -0.365 61.646 62.100 -0.149 0.000 1.151 42 T CB 0.554 69.259 68.868 -0.270 0.000 0.946 42 T HN 0.769 nan 8.240 nan 0.000 0.542 43 S N 3.735 119.434 115.700 -0.002 0.000 2.860 43 S HA 0.262 4.732 4.470 0.000 0.000 0.181 43 S C 0.721 175.344 174.600 0.039 0.000 0.763 43 S CA -0.568 57.644 58.200 0.020 0.000 0.829 43 S CB -0.180 63.028 63.200 0.013 0.000 0.793 43 S HN 0.689 nan 8.310 nan 0.000 0.614 44 I N 2.637 123.226 120.570 0.031 0.000 2.312 44 I HA 0.594 4.764 4.170 0.000 0.000 0.291 44 I C -0.033 176.111 176.117 0.046 0.000 1.031 44 I CA -0.831 60.489 61.300 0.034 0.000 1.293 44 I CB 0.759 38.772 38.000 0.022 0.000 1.403 44 I HN 0.556 nan 8.210 nan 0.000 0.484 45 A N 5.211 128.069 122.820 0.063 0.000 2.322 45 A HA 0.557 4.877 4.320 0.000 0.000 0.269 45 A C 0.448 178.068 177.584 0.059 0.000 1.094 45 A CA -0.228 51.859 52.037 0.083 0.000 0.807 45 A CB 0.958 20.030 19.000 0.121 0.000 1.047 45 A HN 0.851 nan 8.150 nan 0.000 0.487 46 T N 0.122 114.715 114.554 0.064 0.000 3.393 46 T HA 0.100 4.450 4.350 0.000 0.000 0.231 46 T C 1.642 176.378 174.700 0.060 0.000 0.983 46 T CA 0.952 63.082 62.100 0.051 0.000 1.272 46 T CB -0.115 68.777 68.868 0.040 0.000 1.214 46 T HN 1.013 nan 8.240 nan 0.000 0.368 47 S N 0.077 115.820 115.700 0.072 0.000 2.687 47 S HA 0.366 4.836 4.470 0.000 0.000 0.247 47 S C -0.611 174.057 174.600 0.114 0.000 1.050 47 S CA -0.449 57.799 58.200 0.080 0.000 1.063 47 S CB 0.353 63.590 63.200 0.062 0.000 1.039 47 S HN 0.307 nan 8.310 nan 0.000 0.580 48 D N 0.278 120.759 120.400 0.136 0.000 2.601 48 D HA 0.653 5.293 4.640 0.000 0.000 0.230 48 D C -1.782 174.680 176.300 0.270 0.000 1.106 48 D CA -0.389 53.721 54.000 0.184 0.000 0.873 48 D CB 1.831 42.711 40.800 0.134 0.000 1.515 48 D HN 0.226 nan 8.370 nan 0.000 0.468 49 F N 2.212 122.278 119.950 0.192 0.000 2.529 49 F HA 0.592 5.119 4.527 0.000 0.000 0.320 49 F C -1.868 174.120 175.800 0.314 0.000 1.118 49 F CA -0.755 57.384 58.000 0.231 0.000 0.915 49 F CB 1.165 40.329 39.000 0.273 0.000 1.161 49 F HN 0.312 nan 8.300 nan 0.000 0.445 50 Y N 4.350 124.312 120.300 -0.563 0.000 2.457 50 Y HA 0.780 5.330 4.550 0.000 0.000 0.343 50 Y C -1.583 173.982 175.900 -0.559 0.000 0.994 50 Y CA -0.749 57.158 58.100 -0.322 0.000 1.031 50 Y CB 1.798 40.192 38.460 -0.109 0.000 1.246 50 Y HN 0.873 nan 8.280 nan 0.000 0.449 51 A N 3.281 125.634 122.820 -0.779 0.000 2.520 51 A HA 0.824 5.144 4.320 0.000 0.000 0.298 51 A C -1.371 175.993 177.584 -0.367 0.000 1.051 51 A CA -0.122 51.669 52.037 -0.410 0.000 0.690 51 A CB 1.298 20.256 19.000 -0.070 0.000 1.281 51 A HN 1.119 nan 8.150 nan 0.000 0.402 52 S N 0.383 116.022 115.700 -0.103 0.000 2.556 52 S HA 0.812 5.282 4.470 0.000 0.000 0.271 52 S C -1.367 173.360 174.600 0.212 0.000 1.135 52 S CA -0.644 57.600 58.200 0.073 0.000 0.858 52 S CB 1.617 64.883 63.200 0.111 0.000 1.114 52 S HN 1.749 nan 8.310 nan 0.000 0.468 53 Y N 0.648 120.989 120.300 0.067 0.000 2.479 53 Y HA 0.550 5.101 4.550 0.000 0.000 0.338 53 Y C -0.860 175.024 175.900 -0.026 0.000 1.055 53 Y CA -0.960 57.100 58.100 -0.067 0.000 1.023 53 Y CB 2.248 40.560 38.460 -0.247 0.000 1.287 53 Y HN 0.832 nan 8.280 nan 0.000 0.447 54 D N 4.924 124.835 120.400 -0.815 0.000 2.440 54 D HA 0.181 4.821 4.640 0.000 0.000 0.216 54 D C -0.405 175.616 176.300 -0.465 0.000 1.150 54 D CA 0.358 54.136 54.000 -0.370 0.000 0.832 54 D CB -0.063 40.672 40.800 -0.109 0.000 0.992 54 D HN 0.505 nan 8.370 nan 0.000 0.502 59 S N 3.917 119.510 115.700 -0.179 0.000 2.548 59 S HA 0.212 4.682 4.470 0.000 0.000 0.215 59 S C 0.789 175.265 174.600 -0.206 0.000 0.976 59 S CA -0.273 57.861 58.200 -0.111 0.000 0.908 59 S CB -0.034 63.151 63.200 -0.023 0.000 0.781 59 S HN 0.485 nan 8.310 nan 0.000 0.519 60 I N 2.975 123.257 120.570 -0.480 0.000 2.587 60 I HA 0.282 4.452 4.170 0.000 0.000 0.284 60 I C 1.469 177.496 176.117 -0.150 0.000 1.134 60 I CA 0.848 61.970 61.300 -0.297 0.000 1.410 60 I CB 0.020 37.830 38.000 -0.316 0.000 1.392 60 I HN 0.494 nan 8.210 nan 0.000 0.545 61 G N 5.325 114.087 108.800 -0.063 0.000 2.168 61 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 61 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 61 G C -0.149 174.742 174.900 -0.015 0.000 0.997 61 G CA -0.217 44.869 45.100 -0.023 0.000 0.708 61 G HN 0.506 nan 8.290 nan 0.000 0.520 62 L N 1.802 123.016 121.223 -0.014 0.000 2.261 62 L HA 0.695 5.035 4.340 0.000 0.000 0.289 62 L C 1.459 178.340 176.870 0.018 0.000 1.059 62 L CA 0.836 55.672 54.840 -0.007 0.000 0.816 62 L CB 1.142 43.196 42.059 -0.007 0.000 1.191 62 L HN 0.351 nan 8.230 nan 0.000 0.431 63 T N -0.740 113.809 114.554 -0.007 0.000 3.044 63 T HA 0.367 4.717 4.350 0.000 0.000 0.260 63 T C 0.316 174.996 174.700 -0.033 0.000 1.019 63 T CA 0.341 62.441 62.100 -0.001 0.000 0.921 63 T CB -0.174 68.691 68.868 -0.005 0.000 1.053 63 T HN 0.658 nan 8.240 nan 0.000 0.533 64 S N -0.257 115.396 115.700 -0.078 0.000 2.578 64 S HA 0.776 5.246 4.470 0.000 0.000 0.272 64 S C -1.618 172.849 174.600 -0.222 0.000 1.145 64 S CA -0.568 57.558 58.200 -0.123 0.000 0.835 64 S CB 1.363 64.519 63.200 -0.074 0.000 1.104 64 S HN 1.190 nan 8.310 nan 0.000 0.458 65 A N 1.684 124.324 122.820 -0.301 0.000 2.532 65 A HA 0.747 5.067 4.320 0.000 0.000 0.296 65 A C -0.366 177.088 177.584 -0.218 0.000 1.058 65 A CA -0.759 51.060 52.037 -0.364 0.000 0.729 65 A CB 0.461 18.938 19.000 -0.872 0.000 1.285 65 A HN 1.496 nan 8.150 nan 0.000 0.396 66 N N 2.208 120.852 118.700 -0.093 0.000 2.714 66 N HA -0.226 4.514 4.740 0.000 0.000 0.252 66 N C 0.385 175.885 175.510 -0.017 0.000 1.014 66 N CA 1.575 54.612 53.050 -0.020 0.000 0.735 66 N CB -0.953 37.560 38.487 0.044 0.000 0.924 66 N HN 0.914 nan 8.380 nan 0.000 0.540 67 N N -2.642 116.044 118.700 -0.023 0.000 2.967 67 N HA -0.204 4.536 4.740 0.000 0.000 0.212 67 N C -0.218 175.257 175.510 -0.057 0.000 0.884 67 N CA 1.358 54.410 53.050 0.003 0.000 1.030 67 N CB -1.112 37.455 38.487 0.133 0.000 1.018 67 N HN 0.611 nan 8.380 nan 0.000 0.596 68 I N 1.614 122.134 120.570 -0.084 0.000 2.331 68 I HA 0.182 4.352 4.170 0.000 0.000 0.292 68 I C 0.313 176.398 176.117 -0.053 0.000 0.998 68 I CA -0.265 60.978 61.300 -0.094 0.000 1.267 68 I CB 1.405 39.401 38.000 -0.005 0.000 1.386 68 I HN -0.071 nan 8.210 nan 0.000 0.476 69 S N 7.327 123.035 115.700 0.013 0.000 2.531 69 S HA 0.379 4.849 4.470 0.000 0.000 0.279 69 S C -0.152 174.447 174.600 -0.001 0.000 1.305 69 S CA -0.391 57.832 58.200 0.038 0.000 1.058 69 S CB 0.274 63.578 63.200 0.173 0.000 0.899 69 S HN 0.358 nan 8.310 nan 0.000 0.493 70 L N 4.326 125.529 121.223 -0.033 0.000 2.384 70 L HA 0.438 4.778 4.340 0.000 0.000 0.261 70 L C -0.970 175.882 176.870 -0.031 0.000 1.024 70 L CA -0.201 54.627 54.840 -0.019 0.000 0.899 70 L CB 0.242 42.387 42.059 0.143 0.000 1.243 70 L HN 0.412 nan 8.230 nan 0.000 0.449 71 L N 1.910 122.991 121.223 -0.235 0.000 2.287 71 L HA 0.509 4.849 4.340 0.000 0.000 0.287 71 L C 0.030 176.876 176.870 -0.040 0.000 1.022 71 L CA -0.185 54.575 54.840 -0.132 0.000 0.814 71 L CB 1.817 43.754 42.059 -0.203 0.000 1.217 71 L HN 0.440 nan 8.230 nan 0.000 0.420 72 S N 1.330 117.099 115.700 0.115 0.000 2.451 72 S HA 0.734 5.204 4.470 0.000 0.000 0.301 72 S C 0.003 174.645 174.600 0.070 0.000 1.116 72 S CA -0.661 57.647 58.200 0.180 0.000 1.093 72 S CB 1.724 65.048 63.200 0.206 0.000 1.017 72 S HN 0.722 nan 8.310 nan 0.000 0.482 73 T N -1.560 113.029 114.554 0.057 0.000 2.883 73 T HA 0.718 5.068 4.350 0.000 0.000 0.296 73 T C 0.691 175.405 174.700 0.024 0.000 1.117 73 T CA -0.235 61.877 62.100 0.021 0.000 1.006 73 T CB 1.287 70.150 68.868 -0.009 0.000 1.191 73 T HN 1.180 nan 8.240 nan 0.000 0.508 74 G N 1.637 110.444 108.800 0.011 0.000 2.225 74 G HA2 -0.362 3.598 3.960 0.000 0.000 0.267 74 G HA3 -0.362 3.598 3.960 0.000 0.000 0.267 74 G C 0.443 175.351 174.900 0.014 0.000 1.024 74 G CA 0.526 45.631 45.100 0.009 0.000 0.784 74 G HN 1.483 nan 8.290 nan 0.000 0.507 75 N N -2.036 116.676 118.700 0.020 0.000 2.747 75 N HA -0.210 4.530 4.740 0.000 0.000 0.249 75 N C 0.561 176.085 175.510 0.024 0.000 1.107 75 N CA 0.796 53.858 53.050 0.020 0.000 0.707 75 N CB -0.715 37.779 38.487 0.012 0.000 1.054 75 N HN 0.918 nan 8.380 nan 0.000 0.555 76 I N 1.207 121.800 120.570 0.039 0.000 2.880 76 I HA -0.077 4.093 4.170 0.000 0.000 0.296 76 I C 0.687 176.820 176.117 0.027 0.000 1.220 76 I CA 0.865 62.191 61.300 0.043 0.000 1.435 76 I CB 0.876 38.928 38.000 0.086 0.000 1.339 76 I HN 0.147 nan 8.210 nan 0.000 0.583 77 S N 7.644 123.350 115.700 0.009 0.000 2.404 77 S HA 0.434 4.904 4.470 0.000 0.000 0.309 77 S C -0.437 174.142 174.600 -0.034 0.000 1.076 77 S CA -0.849 57.347 58.200 -0.008 0.000 1.095 77 S CB -0.287 62.909 63.200 -0.007 0.000 0.972 77 S HN 0.476 nan 8.310 nan 0.000 0.484 78 L N 5.554 126.745 121.223 -0.053 0.000 2.313 78 L HA 0.308 4.648 4.340 0.000 0.000 0.282 78 L C 0.859 177.691 176.870 -0.064 0.000 1.092 78 L CA -0.692 54.086 54.840 -0.102 0.000 0.831 78 L CB 0.539 42.517 42.059 -0.135 0.000 1.159 78 L HN 0.541 nan 8.230 nan 0.000 0.442 79 Q N 2.253 122.015 119.800 -0.064 0.000 2.414 79 Q HA 0.179 4.519 4.340 0.000 0.000 0.206 79 Q C -0.307 175.680 176.000 -0.021 0.000 1.058 79 Q CA -0.452 55.330 55.803 -0.034 0.000 1.025 79 Q CB 0.476 29.194 28.738 -0.033 0.000 1.196 79 Q HN 0.498 nan 8.270 nan 0.000 0.586 80 N N 0.215 118.914 118.700 -0.001 0.000 2.454 80 N HA 0.017 4.757 4.740 0.000 0.000 0.254 80 N C -0.178 175.340 175.510 0.014 0.000 1.228 80 N CA -0.207 52.854 53.050 0.018 0.000 0.900 80 N CB 0.391 38.892 38.487 0.024 0.000 1.089 80 N HN 0.315 nan 8.380 nan 0.000 0.449 81 I N 3.174 123.761 120.570 0.028 0.000 2.710 81 I HA 0.002 4.172 4.170 0.000 0.000 0.286 81 I C 0.206 176.326 176.117 0.005 0.000 1.181 81 I CA 0.307 61.617 61.300 0.018 0.000 1.430 81 I CB -0.930 37.085 38.000 0.025 0.000 1.367 81 I HN 0.426 nan 8.210 nan 0.000 0.577 82 L N 3.864 125.087 121.223 0.000 0.000 2.322 82 L HA 0.790 5.130 4.340 0.000 0.000 0.252 82 L C -0.324 176.544 176.870 -0.004 0.000 1.055 82 L CA -0.597 54.248 54.840 0.008 0.000 0.849 82 L CB 1.663 43.742 42.059 0.033 0.000 1.446 82 L HN 0.327 nan 8.230 nan 0.000 0.416 83 S N -0.585 115.126 115.700 0.018 0.000 2.536 83 S HA 0.673 5.143 4.470 0.000 0.000 0.298 83 S C -1.199 173.454 174.600 0.089 0.000 1.083 83 S CA -0.564 57.661 58.200 0.042 0.000 0.995 83 S CB 1.601 64.841 63.200 0.066 0.000 1.058 83 S HN 0.704 nan 8.310 nan 0.000 0.488 84 E N 1.213 121.482 120.200 0.115 0.000 2.265 84 E HA 0.489 4.839 4.350 0.000 0.000 0.262 84 E C 0.667 177.316 176.600 0.081 0.000 0.889 84 E CA -0.149 56.334 56.400 0.139 0.000 0.789 84 E CB 1.187 31.051 29.700 0.273 0.000 1.221 84 E HN 0.855 nan 8.360 nan 0.000 0.414 85 G N 5.170 113.998 108.800 0.048 0.000 2.660 85 G HA2 -0.400 3.560 3.960 0.000 0.000 0.321 85 G HA3 -0.400 3.560 3.960 0.000 0.000 0.321 85 G C 0.668 175.515 174.900 -0.089 0.000 1.246 85 G CA 0.543 45.633 45.100 -0.016 0.000 1.000 85 G HN 0.700 nan 8.290 nan 0.000 0.550 86 N N 1.614 120.177 118.700 -0.229 0.000 2.322 86 N HA 0.021 4.761 4.740 0.000 0.000 0.194 86 N C -0.112 175.114 175.510 -0.473 0.000 1.126 86 N CA 0.192 53.049 53.050 -0.323 0.000 0.845 86 N CB -0.001 38.269 38.487 -0.363 0.000 0.976 86 N HN 0.514 nan 8.380 nan 0.000 0.475 87 H N 0.483 119.374 119.070 -0.299 0.000 2.908 87 H HA 0.043 4.599 4.556 0.000 0.000 0.269 87 H C -0.669 174.583 175.328 -0.127 0.000 1.303 87 H CA -0.310 55.505 56.048 -0.388 0.000 1.341 87 H CB -0.388 28.833 29.762 -0.902 0.000 1.519 87 H HN 0.064 nan 8.280 nan 0.000 0.505 88 F N 2.526 122.391 119.950 -0.142 0.000 2.413 88 F HA 0.394 4.921 4.527 0.000 0.000 0.359 88 F C 0.707 176.484 175.800 -0.039 0.000 1.122 88 F CA -0.138 57.812 58.000 -0.083 0.000 1.160 88 F CB 0.601 39.536 39.000 -0.108 0.000 1.146 88 F HN 0.725 nan 8.300 nan 0.000 0.514 89 G N 4.742 113.231 108.800 -0.520 0.000 3.316 89 G HA2 0.032 3.993 3.960 0.000 0.000 0.445 89 G HA3 0.032 3.993 3.960 0.000 0.000 0.445 89 G C -1.723 173.124 174.900 -0.087 0.000 1.002 89 G CA -0.377 44.474 45.100 -0.415 0.000 0.818 89 G HN 0.922 nan 8.290 nan 0.000 0.404 90 V N 2.943 122.851 119.914 -0.010 0.000 2.588 90 V HA 0.684 4.804 4.120 0.000 0.000 0.304 90 V C 0.120 176.224 176.094 0.015 0.000 1.042 90 V CA -0.820 61.518 62.300 0.064 0.000 0.877 90 V CB 2.040 33.973 31.823 0.184 0.000 0.996 90 V HN 0.930 nan 8.190 nan 0.000 0.425 91 Q N 6.602 126.356 119.800 -0.077 0.000 2.466 91 Q HA 0.484 4.824 4.340 0.000 0.000 0.242 91 Q C -2.772 173.135 176.000 -0.155 0.000 1.046 91 Q CA -1.825 53.904 55.803 -0.122 0.000 0.841 91 Q CB 1.714 30.347 28.738 -0.175 0.000 1.193 91 Q HN 0.437 nan 8.270 nan 0.000 0.508 92 P HA 0.333 nan 4.420 nan 0.000 0.277 92 P C -0.841 176.401 177.300 -0.098 0.000 1.240 92 P CA -0.155 62.894 63.100 -0.085 0.000 0.798 92 P CB 0.980 32.646 31.700 -0.056 0.000 0.979 93 I N 1.010 121.542 120.570 -0.064 0.000 2.569 93 I HA 0.420 4.590 4.170 0.000 0.000 0.290 93 I C -0.803 175.303 176.117 -0.019 0.000 1.088 93 I CA -0.976 60.293 61.300 -0.051 0.000 1.047 93 I CB 2.392 40.384 38.000 -0.015 0.000 1.237 93 I HN -0.043 nan 8.210 nan 0.000 0.421 94 V N 3.646 123.551 119.914 -0.016 0.000 2.735 94 V HA 0.441 4.561 4.120 0.000 0.000 0.310 94 V C 0.202 176.297 176.094 0.002 0.000 1.061 94 V CA -0.675 61.621 62.300 -0.008 0.000 0.913 94 V CB 2.312 34.127 31.823 -0.014 0.000 1.005 94 V HN 0.914 nan 8.190 nan 0.000 0.428 95 S N 2.978 118.680 115.700 0.004 0.000 2.596 95 S HA 0.560 5.030 4.470 0.000 0.000 0.260 95 S C 0.261 174.864 174.600 0.005 0.000 1.336 95 S CA 0.117 58.321 58.200 0.006 0.000 0.993 95 S CB 1.208 64.411 63.200 0.004 0.000 0.923 95 S HN 1.228 nan 8.310 nan 0.000 0.567 96 S N -0.526 115.178 115.700 0.006 0.000 2.837 96 S HA 0.535 5.005 4.470 0.000 0.000 0.314 96 S C 0.752 175.353 174.600 0.002 0.000 1.098 96 S CA -0.099 58.104 58.200 0.004 0.000 0.903 96 S CB 0.399 63.604 63.200 0.007 0.000 1.310 96 S HN 1.102 nan 8.310 nan 0.000 0.581 97 T N -1.364 113.191 114.554 0.001 0.000 3.219 97 T HA 0.240 4.590 4.350 0.000 0.000 0.249 97 T C 0.152 174.851 174.700 -0.001 0.000 1.099 97 T CA -0.036 62.064 62.100 -0.000 0.000 0.988 97 T CB -0.863 68.005 68.868 -0.000 0.000 0.999 97 T HN 0.518 nan 8.240 nan 0.000 0.550 98 T N 2.945 117.499 114.554 -0.000 0.000 2.756 98 T HA 0.676 5.027 4.350 0.000 0.000 0.290 98 T C 0.300 174.997 174.700 -0.005 0.000 0.985 98 T CA -0.656 61.442 62.100 -0.002 0.000 0.955 98 T CB 1.128 69.996 68.868 -0.001 0.000 0.930 98 T HN 0.495 nan 8.240 nan 0.000 0.451 99 A N 3.762 126.577 122.820 -0.008 0.000 2.511 99 A HA 0.418 4.738 4.320 0.000 0.000 0.242 99 A C 1.080 178.655 177.584 -0.015 0.000 1.069 99 A CA -0.291 51.739 52.037 -0.011 0.000 0.763 99 A CB -0.221 18.771 19.000 -0.012 0.000 1.001 99 A HN 0.933 nan 8.150 nan 0.000 0.498 100 N N -1.334 117.354 118.700 -0.019 0.000 2.965 100 N HA -0.172 4.568 4.740 0.000 0.000 0.232 100 N C 0.316 175.812 175.510 -0.023 0.000 0.913 100 N CA 1.169 54.203 53.050 -0.027 0.000 0.981 100 N CB -2.034 36.433 38.487 -0.032 0.000 1.077 100 N HN 1.408 nan 8.380 nan 0.000 0.589 101 A N 0.907 123.721 122.820 -0.010 0.000 2.584 101 A HA 0.397 4.717 4.320 0.000 0.000 0.239 101 A C 0.908 178.496 177.584 0.007 0.000 1.043 101 A CA 1.170 53.209 52.037 0.003 0.000 0.756 101 A CB 0.128 19.135 19.000 0.011 0.000 0.963 101 A HN 0.776 nan 8.150 nan 0.000 0.511 102 S N 1.292 117.006 115.700 0.023 0.000 2.607 102 S HA 0.755 5.225 4.470 0.000 0.000 0.273 102 S C -0.980 173.695 174.600 0.125 0.000 1.148 102 S CA -0.659 57.560 58.200 0.032 0.000 0.833 102 S CB 1.292 64.469 63.200 -0.039 0.000 1.130 102 S HN 1.267 nan 8.310 nan 0.000 0.470 103 F N 1.388 121.328 119.950 -0.018 0.000 2.507 103 F HA 0.783 5.311 4.527 0.000 0.000 0.325 103 F C -1.329 174.496 175.800 0.041 0.000 1.116 103 F CA -1.066 56.960 58.000 0.043 0.000 0.930 103 F CB 1.508 40.574 39.000 0.109 0.000 1.146 103 F HN 0.802 nan 8.300 nan 0.000 0.447 104 L N 5.829 126.607 121.223 -0.742 0.000 2.409 104 L HA 0.841 5.181 4.340 0.000 0.000 0.272 104 L C -1.410 175.152 176.870 -0.514 0.000 0.980 104 L CA -0.584 53.974 54.840 -0.470 0.000 0.826 104 L CB 1.621 43.517 42.059 -0.271 0.000 1.268 104 L HN 0.811 nan 8.230 nan 0.000 0.407 105 A N 3.838 126.617 122.820 -0.069 0.000 2.267 105 A HA 0.885 5.205 4.320 0.000 0.000 0.315 105 A C -0.156 177.635 177.584 0.347 0.000 1.297 105 A CA 0.209 52.369 52.037 0.205 0.000 0.865 105 A CB 0.918 20.273 19.000 0.591 0.000 1.165 105 A HN 0.902 nan 8.150 nan 0.000 0.513 111 I N -2.457 117.887 120.570 -0.377 0.000 3.578 111 I HA 0.441 4.611 4.170 0.000 0.000 0.295 111 I C -0.212 175.392 176.117 -0.855 0.000 1.280 111 I CA 0.657 61.579 61.300 -0.630 0.000 1.347 111 I CB -0.059 37.462 38.000 -0.798 0.000 1.051 111 I HN 0.038 nan 8.210 nan 0.000 0.460 112 F N 3.982 123.843 119.950 -0.149 0.000 2.449 112 F HA 0.568 5.095 4.527 0.000 0.000 0.344 112 F C -2.223 173.551 175.800 -0.042 0.000 1.180 112 F CA -2.823 55.126 58.000 -0.085 0.000 1.209 112 F CB -0.173 38.794 39.000 -0.056 0.000 1.440 112 F HN -0.045 nan 8.300 nan 0.000 0.526 113 P HA 0.058 nan 4.420 nan 0.000 0.273 113 P C 0.722 178.078 177.300 0.094 0.000 1.250 113 P CA -0.394 62.738 63.100 0.054 0.000 0.793 113 P CB 1.073 32.782 31.700 0.016 0.000 1.011 114 K N 0.590 121.035 120.400 0.074 0.000 2.218 114 K HA -0.204 4.116 4.320 0.000 0.000 0.205 114 K C 1.055 177.703 176.600 0.080 0.000 1.046 114 K CA 1.720 58.056 56.287 0.083 0.000 0.933 114 K CB -0.448 32.090 32.500 0.063 0.000 0.728 114 K HN 0.209 nan 8.250 nan 0.000 0.454 115 E N 1.413 121.654 120.200 0.069 0.000 2.274 115 E HA -0.103 4.247 4.350 0.000 0.000 0.194 115 E C 2.026 178.679 176.600 0.087 0.000 0.996 115 E CA 1.335 57.774 56.400 0.065 0.000 0.840 115 E CB 0.025 29.754 29.700 0.048 0.000 0.772 115 E HN 0.582 nan 8.360 nan 0.000 0.491 116 S N 0.455 116.227 115.700 0.119 0.000 2.453 116 S HA -0.144 4.326 4.470 0.000 0.000 0.231 116 S C 0.516 175.213 174.600 0.162 0.000 1.005 116 S CA 0.444 58.743 58.200 0.165 0.000 0.949 116 S CB -0.315 63.040 63.200 0.258 0.000 0.774 116 S HN 0.274 nan 8.310 nan 0.000 0.510 117 E N 0.557 120.837 120.200 0.133 0.000 2.269 117 E HA -0.199 4.151 4.350 0.000 0.000 0.223 117 E C -0.328 176.342 176.600 0.116 0.000 1.244 117 E CA 0.327 56.794 56.400 0.112 0.000 0.713 117 E CB -1.992 27.760 29.700 0.088 0.000 1.178 117 E HN 0.628 nan 8.360 nan 0.000 0.370 118 L N 0.952 122.244 121.223 0.114 0.000 2.559 118 L HA 0.018 4.358 4.340 0.000 0.000 0.282 118 L C 0.311 177.226 176.870 0.075 0.000 1.232 118 L CA 1.237 56.089 54.840 0.019 0.000 0.885 118 L CB 0.534 42.468 42.059 -0.208 0.000 1.131 118 L HN 0.235 nan 8.230 nan 0.000 0.498 119 E N 3.655 123.886 120.200 0.051 0.000 2.218 119 E HA 0.532 4.882 4.350 0.000 0.000 0.263 119 E C -1.737 174.862 176.600 -0.002 0.000 0.879 119 E CA -0.793 55.658 56.400 0.084 0.000 0.762 119 E CB 1.500 31.259 29.700 0.097 0.000 1.166 119 E HN 0.523 nan 8.360 nan 0.000 0.415 120 V N 3.498 123.409 119.914 -0.007 0.000 2.459 120 V HA 0.453 4.573 4.120 0.000 0.000 0.295 120 V C -0.261 175.801 176.094 -0.052 0.000 1.029 120 V CA -0.588 61.578 62.300 -0.223 0.000 0.874 120 V CB 1.901 33.480 31.823 -0.407 0.000 0.985 120 V HN 0.723 nan 8.190 nan 0.000 0.438 121 T N 4.089 118.605 114.554 -0.063 0.000 2.812 121 T HA 0.653 5.003 4.350 0.000 0.000 0.282 121 T C -0.585 174.166 174.700 0.085 0.000 0.990 121 T CA -0.431 61.693 62.100 0.041 0.000 0.960 121 T CB 1.655 70.579 68.868 0.093 0.000 0.948 121 T HN 0.365 nan 8.240 nan 0.000 0.438 122 V N 3.763 123.741 119.914 0.107 0.000 2.588 122 V HA 0.453 4.573 4.120 0.000 0.000 0.304 122 V C -1.343 174.895 176.094 0.240 0.000 1.042 122 V CA -1.032 61.402 62.300 0.223 0.000 0.877 122 V CB 1.448 33.407 31.823 0.228 0.000 0.996 122 V HN 0.862 nan 8.190 nan 0.000 0.425 123 Y N 5.672 126.131 120.300 0.265 0.000 2.342 123 Y HA 0.721 5.271 4.550 0.000 0.000 0.338 123 Y C -0.115 176.005 175.900 0.367 0.000 0.965 123 Y CA -0.626 57.636 58.100 0.269 0.000 1.159 123 Y CB 1.402 39.984 38.460 0.203 0.000 1.157 123 Y HN 0.703 nan 8.280 nan 0.000 0.486 124 F N 0.439 120.626 119.950 0.396 0.000 2.626 124 F HA 0.732 5.259 4.527 0.000 0.000 0.311 124 F C -1.549 174.212 175.800 -0.065 0.000 1.088 124 F CA -1.588 56.508 58.000 0.160 0.000 0.949 124 F CB 1.841 40.874 39.000 0.055 0.000 1.322 124 F HN 0.159 nan 8.300 nan 0.000 0.461 125 K N 1.789 121.957 120.400 -0.387 0.000 2.376 125 K HA 0.448 4.768 4.320 0.000 0.000 0.257 125 K C -0.726 175.750 176.600 -0.206 0.000 0.939 125 K CA -0.621 55.177 56.287 -0.815 0.000 0.809 125 K CB 1.843 33.224 32.500 -1.864 0.000 1.121 125 K HN 0.977 nan 8.250 nan 0.000 0.425 126 T N 1.992 116.530 114.554 -0.026 0.000 2.900 126 T HA 0.251 4.601 4.350 0.000 0.000 0.307 126 T C -2.052 172.567 174.700 -0.134 0.000 1.065 126 T CA -1.249 60.909 62.100 0.097 0.000 1.105 126 T CB 0.671 69.716 68.868 0.295 0.000 0.979 126 T HN 0.394 nan 8.240 nan 0.000 0.544 127 P HA 0.115 nan 4.420 nan 0.000 0.274 127 P C 1.000 178.115 177.300 -0.308 0.000 1.260 127 P CA -0.434 62.548 63.100 -0.197 0.000 0.793 127 P CB 0.558 32.180 31.700 -0.130 0.000 1.048 128 S N -0.654 114.910 115.700 -0.228 0.000 2.453 128 S HA 0.113 4.583 4.470 0.000 0.000 0.231 128 S C 0.871 175.317 174.600 -0.257 0.000 1.005 128 S CA 0.462 58.531 58.200 -0.217 0.000 0.949 128 S CB -0.492 62.628 63.200 -0.134 0.000 0.774 128 S HN 0.727 nan 8.310 nan 0.000 0.510 129 A N 0.639 123.303 122.820 -0.260 0.000 2.398 129 A HA 0.699 5.019 4.320 0.000 0.000 0.301 129 A C -0.749 176.709 177.584 -0.209 0.000 1.041 129 A CA -0.808 51.096 52.037 -0.222 0.000 0.711 129 A CB 0.640 19.585 19.000 -0.092 0.000 1.240 129 A HN 0.188 nan 8.150 nan 0.000 0.420 130 F N 1.870 121.820 119.950 0.001 0.000 2.406 130 F HA 0.485 5.012 4.527 0.000 0.000 0.327 130 F C 1.003 176.800 175.800 -0.004 0.000 1.153 130 F CA 0.108 58.109 58.000 0.001 0.000 1.218 130 F CB 0.854 39.857 39.000 0.005 0.000 1.215 130 F HN 0.625 nan 8.300 nan 0.000 0.570 131 N N 1.617 120.448 118.700 0.218 0.000 2.431 131 N HA 0.216 4.956 4.740 0.000 0.000 0.275 131 N C -2.496 173.057 175.510 0.072 0.000 1.091 131 N CA -1.594 51.519 53.050 0.104 0.000 0.922 131 N CB 2.700 41.227 38.487 0.066 0.000 1.666 131 N HN 0.036 nan 8.380 nan 0.000 0.484 132 P HA -0.057 nan 4.420 nan 0.000 0.223 132 P C 0.800 178.106 177.300 0.010 0.000 1.144 132 P CA 0.871 63.980 63.100 0.015 0.000 0.783 132 P CB 0.216 31.919 31.700 0.005 0.000 0.771 133 A N -0.817 122.012 122.820 0.015 0.000 2.123 133 A HA -0.058 4.262 4.320 0.000 0.000 0.214 133 A C 1.284 178.871 177.584 0.004 0.000 1.152 133 A CA 0.295 52.335 52.037 0.005 0.000 0.728 133 A CB -0.834 18.169 19.000 0.005 0.000 0.814 133 A HN 0.248 nan 8.150 nan 0.000 0.464 134 Q N -0.345 119.466 119.800 0.019 0.000 2.286 134 Q HA 0.425 4.765 4.340 0.000 0.000 0.267 134 Q C -1.095 174.895 176.000 -0.017 0.000 1.028 134 Q CA 0.033 55.845 55.803 0.015 0.000 0.901 134 Q CB 1.002 29.779 28.738 0.064 0.000 1.183 134 Q HN 0.367 nan 8.270 nan 0.000 0.392 135 L N 2.786 123.978 121.223 -0.051 0.000 2.404 135 L HA 0.492 4.832 4.340 0.000 0.000 0.272 135 L C -1.207 175.568 176.870 -0.159 0.000 0.980 135 L CA 0.109 54.894 54.840 -0.091 0.000 0.836 135 L CB 2.250 44.260 42.059 -0.082 0.000 1.238 135 L HN 0.477 nan 8.230 nan 0.000 0.408 136 T N 3.986 118.415 114.554 -0.209 0.000 2.863 136 T HA 0.782 5.132 4.350 0.000 0.000 0.285 136 T C -1.071 173.415 174.700 -0.357 0.000 1.009 136 T CA -0.521 61.384 62.100 -0.325 0.000 0.989 136 T CB 1.964 70.648 68.868 -0.307 0.000 1.004 136 T HN 0.316 nan 8.240 nan 0.000 0.455 137 V N 3.479 123.144 119.914 -0.416 0.000 2.577 137 V HA 0.530 4.650 4.120 0.000 0.000 0.303 137 V C -0.765 175.141 176.094 -0.313 0.000 1.042 137 V CA -0.808 61.290 62.300 -0.337 0.000 0.872 137 V CB 1.743 33.402 31.823 -0.273 0.000 0.998 137 V HN 0.800 nan 8.190 nan 0.000 0.423 138 I N 4.538 124.971 120.570 -0.228 0.000 2.354 138 I HA 0.837 5.007 4.170 0.000 0.000 0.286 138 I C 0.732 176.718 176.117 -0.217 0.000 1.007 138 I CA 0.484 61.699 61.300 -0.142 0.000 1.167 138 I CB 1.282 39.264 38.000 -0.029 0.000 1.320 138 I HN 0.938 nan 8.210 nan 0.000 0.458 139 G N 3.994 112.530 108.800 -0.440 0.000 2.260 139 G HA2 0.018 3.978 3.960 0.000 0.000 0.250 139 G HA3 0.018 3.978 3.960 0.000 0.000 0.250 139 G C -0.794 173.789 174.900 -0.527 0.000 1.340 139 G CA -0.306 44.248 45.100 -0.910 0.000 1.056 139 G HN 0.673 nan 8.290 nan 0.000 0.471 140 S N -1.128 114.347 115.700 -0.375 0.000 2.610 140 S HA 0.791 5.261 4.470 0.000 0.000 0.273 140 S C -0.015 174.648 174.600 0.106 0.000 1.274 140 S CA 0.747 58.900 58.200 -0.078 0.000 1.023 140 S CB 1.883 65.084 63.200 0.002 0.000 0.962 140 S HN 2.037 nan 8.310 nan 0.000 0.523 141 T N 0.616 115.305 114.554 0.225 0.000 2.886 141 T HA 0.422 4.772 4.350 0.000 0.000 0.330 141 T C -0.769 174.056 174.700 0.207 0.000 1.488 141 T CA -0.636 61.544 62.100 0.134 0.000 1.054 141 T CB 1.075 69.921 68.868 -0.037 0.000 1.348 141 T HN 0.774 nan 8.240 nan 0.000 0.489 142 S N 2.537 118.242 115.700 0.008 0.000 2.558 142 S HA 0.243 4.713 4.470 0.000 0.000 0.291 142 S C 0.545 175.143 174.600 -0.003 0.000 1.306 142 S CA -0.338 57.867 58.200 0.008 0.000 1.056 142 S CB -0.074 63.065 63.200 -0.101 0.000 0.836 142 S HN 0.617 nan 8.310 nan 0.000 0.504 143 I N 2.087 122.658 120.570 0.001 0.000 2.823 143 I HA 0.425 4.595 4.170 0.000 0.000 0.290 143 I C 1.356 177.425 176.117 -0.080 0.000 1.091 143 I CA 0.924 62.182 61.300 -0.071 0.000 1.365 143 I CB 0.166 38.106 38.000 -0.099 0.000 1.427 143 I HN 0.886 nan 8.210 nan 0.000 0.583 144 G N 5.246 113.983 108.800 -0.106 0.000 2.629 144 G HA2 -0.348 3.612 3.960 0.000 0.000 0.313 144 G HA3 -0.348 3.612 3.960 0.000 0.000 0.313 144 G C 0.633 175.497 174.900 -0.061 0.000 1.217 144 G CA 0.636 45.688 45.100 -0.080 0.000 0.994 144 G HN 0.625 nan 8.290 nan 0.000 0.549 145 L N 2.768 123.963 121.223 -0.047 0.000 2.478 145 L HA 0.287 4.627 4.340 0.000 0.000 0.223 145 L C 2.193 179.034 176.870 -0.048 0.000 1.140 145 L CA 0.275 55.090 54.840 -0.041 0.000 0.842 145 L CB -0.910 41.131 42.059 -0.029 0.000 0.953 145 L HN 0.666 nan 8.230 nan 0.000 0.452 146 G N 0.279 109.047 108.800 -0.053 0.000 2.432 146 G HA2 0.216 4.176 3.960 0.000 0.000 0.239 146 G HA3 0.216 4.176 3.960 0.000 0.000 0.239 146 G C 0.224 175.076 174.900 -0.081 0.000 1.291 146 G CA -0.091 44.972 45.100 -0.061 0.000 0.863 146 G HN 0.257 nan 8.290 nan 0.000 0.560 147 I N 0.897 121.414 120.570 -0.089 0.000 4.050 147 I HA 0.053 4.223 4.170 0.000 0.000 0.328 147 I C 1.873 177.918 176.117 -0.120 0.000 1.439 147 I CA 0.241 61.481 61.300 -0.100 0.000 1.099 147 I CB 0.237 38.193 38.000 -0.074 0.000 1.469 147 I HN 0.568 nan 8.210 nan 0.000 0.572 148 S N -1.150 114.462 115.700 -0.146 0.000 2.458 148 S HA 0.212 4.682 4.470 0.000 0.000 0.223 148 S C 0.403 174.844 174.600 -0.263 0.000 1.019 148 S CA 0.160 58.263 58.200 -0.160 0.000 0.937 148 S CB 0.096 63.220 63.200 -0.127 0.000 0.788 148 S HN 0.325 nan 8.310 nan 0.000 0.511 149 D N 1.159 121.306 120.400 -0.422 0.000 2.934 149 D HA 0.489 5.129 4.640 0.000 0.000 0.230 149 D C -0.783 175.136 176.300 -0.635 0.000 1.204 149 D CA -0.481 53.056 54.000 -0.771 0.000 0.873 149 D CB 2.312 42.043 40.800 -1.781 0.000 1.645 149 D HN 0.467 nan 8.370 nan 0.000 0.502 150 R N -0.863 119.399 120.500 -0.396 0.000 2.687 150 R HA 0.653 4.993 4.340 0.000 0.000 0.265 150 R C -1.669 174.632 176.300 0.002 0.000 1.048 150 R CA -0.912 55.108 56.100 -0.133 0.000 0.884 150 R CB 1.523 31.737 30.300 -0.144 0.000 1.258 150 R HN 0.416 nan 8.270 nan 0.000 0.469 151 S N -0.220 115.490 115.700 0.016 0.000 2.535 151 S HA 0.890 5.360 4.470 0.000 0.000 0.272 151 S C -0.046 174.367 174.600 -0.312 0.000 1.149 151 S CA 0.047 58.222 58.200 -0.041 0.000 0.888 151 S CB 2.026 65.317 63.200 0.152 0.000 1.110 151 S HN 1.617 nan 8.310 nan 0.000 0.463 152 G N 1.048 109.550 108.800 -0.498 0.000 2.233 152 G HA2 0.243 4.203 3.960 0.000 0.000 0.162 152 G HA3 0.243 4.203 3.960 0.000 0.000 0.162 152 G C -1.793 173.058 174.900 -0.082 0.000 1.327 152 G CA -0.381 44.459 45.100 -0.433 0.000 1.187 152 G HN 1.446 nan 8.290 nan 0.000 0.479 153 L N 1.684 122.890 121.223 -0.027 0.000 2.261 153 L HA 0.740 5.080 4.340 0.000 0.000 0.289 153 L C -0.048 176.638 176.870 -0.307 0.000 1.059 153 L CA -0.447 54.334 54.840 -0.098 0.000 0.816 153 L CB 0.368 42.427 42.059 -0.000 0.000 1.191 153 L HN 0.399 nan 8.230 nan 0.000 0.431 154 I N 6.044 126.267 120.570 -0.578 0.000 2.392 154 I HA 0.377 4.547 4.170 0.000 0.000 0.295 154 I C -0.423 175.235 176.117 -0.765 0.000 0.985 154 I CA -0.382 60.469 61.300 -0.747 0.000 1.221 154 I CB 1.455 38.839 38.000 -1.026 0.000 1.366 154 I HN 0.443 nan 8.210 nan 0.000 0.467 155 I N 5.728 126.034 120.570 -0.440 0.000 2.411 155 I HA 0.330 4.500 4.170 0.000 0.000 0.284 155 I C -0.465 175.569 176.117 -0.138 0.000 1.012 155 I CA -0.366 60.778 61.300 -0.261 0.000 1.119 155 I CB 1.265 39.142 38.000 -0.204 0.000 1.261 155 I HN 0.569 nan 8.210 nan 0.000 0.448 156 E N 5.667 125.866 120.200 -0.002 0.000 2.165 156 E HA 0.328 4.678 4.350 0.000 0.000 0.266 156 E C -0.054 176.522 176.600 -0.041 0.000 0.889 156 E CA -0.453 55.966 56.400 0.031 0.000 0.756 156 E CB 1.318 31.108 29.700 0.150 0.000 1.131 156 E HN 0.577 nan 8.360 nan 0.000 0.411 157 N N 2.126 120.799 118.700 -0.046 0.000 1.222 157 N HA -0.247 4.494 4.740 0.000 0.000 0.134 157 N C 0.700 175.996 175.510 -0.357 0.000 0.787 157 N CA 1.978 54.982 53.050 -0.077 0.000 0.929 157 N CB -1.087 37.357 38.487 -0.072 0.000 1.170 157 N HN 0.668 nan 8.380 nan 0.000 0.541 158 G N -0.038 108.372 108.800 -0.650 0.000 3.233 158 G HA2 0.141 4.101 3.960 0.000 0.000 0.227 158 G HA3 0.141 4.101 3.960 0.000 0.000 0.227 158 G C -0.076 174.400 174.900 -0.707 0.000 1.175 158 G CA 0.075 44.313 45.100 -1.436 0.000 0.781 158 G HN 0.480 nan 8.290 nan 0.000 0.542 159 N N 0.860 119.345 118.700 -0.358 0.000 2.417 159 N HA 0.549 5.289 4.740 0.000 0.000 0.274 159 N C -0.446 175.038 175.510 -0.043 0.000 0.987 159 N CA -0.227 52.725 53.050 -0.164 0.000 0.912 159 N CB 2.004 40.439 38.487 -0.086 0.000 1.177 159 N HN 0.115 nan 8.380 nan 0.000 0.490 160 A N 2.271 125.038 122.820 -0.088 0.000 2.304 160 A HA 0.826 5.146 4.320 0.000 0.000 0.301 160 A C -0.734 176.779 177.584 -0.119 0.000 1.132 160 A CA -0.385 51.556 52.037 -0.160 0.000 0.819 160 A CB 0.020 18.882 19.000 -0.231 0.000 1.094 160 A HN 0.635 nan 8.150 nan 0.000 0.492 161 F N -0.656 119.131 119.950 -0.271 0.000 2.688 161 F HA 0.651 5.178 4.527 0.000 0.000 0.308 161 F C 0.161 175.935 175.800 -0.043 0.000 1.117 161 F CA -0.739 57.134 58.000 -0.212 0.000 0.976 161 F CB 0.774 39.675 39.000 -0.165 0.000 1.291 161 F HN 0.787 nan 8.300 nan 0.000 0.439 162 G N 0.321 109.216 108.800 0.159 0.000 2.442 162 G HA2 0.556 4.516 3.960 0.000 0.000 0.249 162 G HA3 0.556 4.516 3.960 0.000 0.000 0.249 162 G C -0.277 174.433 174.900 -0.317 0.000 1.263 162 G CA -0.053 45.002 45.100 -0.074 0.000 0.846 162 G HN 1.467 nan 8.290 nan 0.000 0.555 163 G N -0.262 108.562 108.800 0.040 0.000 2.451 163 G HA2 0.511 4.471 3.960 0.000 0.000 0.292 163 G HA3 0.511 4.471 3.960 0.000 0.000 0.292 163 G C -1.565 173.521 174.900 0.310 0.000 1.427 163 G CA -0.851 44.346 45.100 0.163 0.000 0.792 163 G HN 0.735 nan 8.290 nan 0.000 0.498 164 I N -0.002 120.729 120.570 0.268 0.000 2.569 164 I HA 0.547 4.717 4.170 0.000 0.000 0.290 164 I C -0.698 175.505 176.117 0.142 0.000 1.088 164 I CA -1.118 60.328 61.300 0.243 0.000 1.047 164 I CB 2.438 40.623 38.000 0.308 0.000 1.237 164 I HN 0.260 nan 8.210 nan 0.000 0.421 165 V N 5.776 125.734 119.914 0.074 0.000 2.588 165 V HA 0.517 4.637 4.120 0.000 0.000 0.304 165 V C -0.414 175.649 176.094 -0.052 0.000 1.042 165 V CA -0.700 61.605 62.300 0.009 0.000 0.877 165 V CB 2.136 33.942 31.823 -0.029 0.000 0.996 165 V HN 0.644 nan 8.190 nan 0.000 0.425 166 K N 2.525 122.906 120.400 -0.033 0.000 2.468 166 K HA 0.720 5.040 4.320 0.000 0.000 0.252 166 K C 0.197 176.768 176.600 -0.049 0.000 0.932 166 K CA -0.288 55.966 56.287 -0.055 0.000 0.794 166 K CB 2.074 34.604 32.500 0.050 0.000 1.241 166 K HN 1.034 nan 8.250 nan 0.000 0.428 167 A N 1.896 124.671 122.820 -0.075 0.000 2.704 167 A HA -0.240 4.080 4.320 0.000 0.000 0.299 167 A C 0.322 177.878 177.584 -0.047 0.000 1.507 167 A CA 1.196 53.205 52.037 -0.048 0.000 0.776 167 A CB -2.168 16.826 19.000 -0.010 0.000 1.027 167 A HN 0.956 nan 8.150 nan 0.000 0.475 168 S N -4.140 111.517 115.700 -0.070 0.000 3.490 168 S HA -0.006 4.464 4.470 0.000 0.000 0.301 168 S C 0.401 174.980 174.600 -0.035 0.000 1.233 168 S CA 1.332 59.498 58.200 -0.056 0.000 0.914 168 S CB -1.957 61.215 63.200 -0.045 0.000 1.047 168 S HN 2.605 nan 8.310 nan 0.000 0.602 169 A N 0.018 122.821 122.820 -0.027 0.000 2.427 169 A HA 0.858 5.178 4.320 0.000 0.000 0.298 169 A C 0.018 177.605 177.584 0.004 0.000 1.036 169 A CA 0.038 52.069 52.037 -0.010 0.000 0.701 169 A CB 1.276 20.273 19.000 -0.004 0.000 1.250 169 A HN 1.490 nan 8.150 nan 0.000 0.412 170 A N 1.437 124.265 122.820 0.013 0.000 2.540 170 A HA 0.449 4.769 4.320 0.000 0.000 0.239 170 A C 1.287 178.895 177.584 0.041 0.000 1.061 170 A CA 0.895 52.954 52.037 0.035 0.000 0.758 170 A CB -0.234 18.782 19.000 0.026 0.000 0.991 170 A HN 1.806 nan 8.150 nan 0.000 0.502 171 T N -0.993 113.601 114.554 0.067 0.000 2.969 171 T HA 0.343 4.693 4.350 0.000 0.000 0.250 171 T C 0.291 175.041 174.700 0.083 0.000 1.021 171 T CA 0.623 62.766 62.100 0.071 0.000 1.003 171 T CB 0.041 68.962 68.868 0.088 0.000 1.040 171 T HN 0.781 nan 8.240 nan 0.000 0.492 172 E N 0.243 120.506 120.200 0.105 0.000 2.388 172 E HA 0.431 4.781 4.350 0.000 0.000 0.289 172 E C -1.911 174.761 176.600 0.120 0.000 0.944 172 E CA -0.529 55.947 56.400 0.127 0.000 0.792 172 E CB 1.925 31.731 29.700 0.178 0.000 1.239 172 E HN 0.150 nan 8.360 nan 0.000 0.412 173 T N 2.459 117.058 114.554 0.074 0.000 3.031 173 T HA 0.478 4.828 4.350 0.000 0.000 0.305 173 T C 0.026 174.696 174.700 -0.049 0.000 0.985 173 T CA -0.454 61.650 62.100 0.007 0.000 1.008 173 T CB 1.458 70.284 68.868 -0.069 0.000 1.005 173 T HN 0.529 nan 8.240 nan 0.000 0.444 174 G N 1.905 110.569 108.800 -0.226 0.000 2.653 174 G HA2 0.481 4.441 3.960 0.000 0.000 0.265 174 G HA3 0.481 4.441 3.960 0.000 0.000 0.265 174 G C 0.376 175.317 174.900 0.068 0.000 1.237 174 G CA -0.600 44.429 45.100 -0.118 0.000 0.946 174 G HN 0.874 nan 8.290 nan 0.000 0.522 175 S N -1.007 114.816 115.700 0.204 0.000 2.572 175 S HA 0.417 4.887 4.470 0.000 0.000 0.279 175 S C 0.620 175.326 174.600 0.176 0.000 1.341 175 S CA 0.123 58.423 58.200 0.166 0.000 1.043 175 S CB 0.837 64.159 63.200 0.203 0.000 0.887 175 S HN 1.075 nan 8.310 nan 0.000 0.516 176 T N 0.248 114.815 114.554 0.023 0.000 2.904 176 T HA 0.411 4.761 4.350 0.000 0.000 0.290 176 T C -0.880 173.799 174.700 -0.034 0.000 1.018 176 T CA -0.589 61.487 62.100 -0.039 0.000 1.075 176 T CB 0.398 69.196 68.868 -0.117 0.000 0.986 176 T HN 0.750 nan 8.240 nan 0.000 0.523 177 Y N 1.329 121.455 120.300 -0.291 0.000 2.338 177 Y HA 0.545 5.095 4.550 0.000 0.000 0.333 177 Y C -0.252 175.524 175.900 -0.206 0.000 0.968 177 Y CA -1.145 56.801 58.100 -0.256 0.000 1.123 177 Y CB 1.036 39.231 38.460 -0.442 0.000 1.165 177 Y HN 1.080 nan 8.280 nan 0.000 0.452 178 A N 7.687 130.206 122.820 -0.502 0.000 2.396 178 A HA 0.446 4.767 4.320 0.000 0.000 0.279 178 A C -0.677 176.738 177.584 -0.281 0.000 1.165 178 A CA -0.313 51.516 52.037 -0.347 0.000 0.824 178 A CB -0.340 18.494 19.000 -0.276 0.000 1.100 178 A HN 0.858 nan 8.150 nan 0.000 0.516 179 L N 1.975 123.118 121.223 -0.134 0.000 2.456 179 L HA 0.367 4.707 4.340 0.000 0.000 0.257 179 L C 0.761 177.838 176.870 0.345 0.000 1.162 179 L CA -0.363 54.544 54.840 0.112 0.000 0.808 179 L CB 1.156 43.256 42.059 0.068 0.000 1.136 179 L HN 0.629 nan 8.230 nan 0.000 0.466 180 S N -0.715 115.298 115.700 0.522 0.000 2.565 180 S HA 0.378 4.848 4.470 0.000 0.000 0.290 180 S C -0.037 174.779 174.600 0.358 0.000 1.150 180 S CA -0.821 57.624 58.200 0.408 0.000 1.058 180 S CB 1.617 64.968 63.200 0.251 0.000 1.032 180 S HN 0.726 nan 8.310 nan 0.000 0.510 181 T N 0.062 114.639 114.554 0.039 0.000 2.856 181 T HA 0.270 4.620 4.350 0.000 0.000 0.306 181 T C 0.418 175.019 174.700 -0.165 0.000 1.062 181 T CA -0.481 61.421 62.100 -0.330 0.000 1.083 181 T CB 0.119 68.746 68.868 -0.402 0.000 0.984 181 T HN 0.627 nan 8.240 nan 0.000 0.542 182 S N 0.272 115.836 115.700 -0.227 0.000 3.491 182 S HA -0.136 4.334 4.470 0.000 0.000 0.371 182 S C 0.176 174.647 174.600 -0.215 0.000 0.980 182 S CA 0.804 58.877 58.200 -0.211 0.000 1.204 182 S CB -2.086 61.023 63.200 -0.151 0.000 0.915 182 S HN 1.064 nan 8.310 nan 0.000 0.482 183 T N 0.479 114.884 114.554 -0.248 0.000 2.886 183 T HA 0.447 4.797 4.350 0.000 0.000 0.292 183 T C -0.239 174.139 174.700 -0.536 0.000 1.012 183 T CA -0.596 61.313 62.100 -0.319 0.000 0.982 183 T CB 0.762 69.469 68.868 -0.268 0.000 1.018 183 T HN 0.374 nan 8.240 nan 0.000 0.451 184 W N 2.558 123.605 121.300 -0.421 0.000 2.266 184 W HA 0.535 5.195 4.660 0.000 0.000 0.317 184 W C -0.439 175.675 176.519 -0.676 0.000 1.310 184 W CA -0.181 56.891 57.345 -0.455 0.000 1.207 184 W CB 0.427 29.684 29.460 -0.338 0.000 1.199 184 W HN 0.591 nan 8.180 nan 0.000 0.544 185 Y N 2.385 122.519 120.300 -0.276 0.000 2.605 185 Y HA 0.656 5.206 4.550 0.000 0.000 0.343 185 Y C -0.009 175.570 175.900 -0.535 0.000 1.036 185 Y CA -1.545 56.278 58.100 -0.462 0.000 1.065 185 Y CB 1.367 39.366 38.460 -0.768 0.000 1.288 185 Y HN 0.043 nan 8.280 nan 0.000 0.481 186 I N 1.537 122.077 120.570 -0.050 0.000 2.545 186 I HA 0.514 4.684 4.170 0.000 0.000 0.292 186 I C -1.174 175.107 176.117 0.273 0.000 1.040 186 I CA -0.746 60.510 61.300 -0.072 0.000 1.068 186 I CB 1.914 39.748 38.000 -0.277 0.000 1.251 186 I HN 0.532 nan 8.210 nan 0.000 0.424 187 C N 5.695 125.197 119.300 0.338 0.000 2.498 187 C HA 0.569 5.029 4.460 0.000 0.000 0.316 187 C C -0.623 174.531 174.990 0.273 0.000 1.209 187 C CA -0.596 58.645 59.018 0.373 0.000 1.518 187 C CB 1.333 29.317 27.740 0.406 0.000 2.147 187 C HN 0.927 nan 8.230 nan 0.000 0.483 188 K N 4.438 125.025 120.400 0.311 0.000 2.323 188 K HA 0.589 4.909 4.320 0.000 0.000 0.259 188 K C -1.506 175.236 176.600 0.235 0.000 0.947 188 K CA -0.416 56.020 56.287 0.250 0.000 0.819 188 K CB 1.003 33.677 32.500 0.289 0.000 1.109 188 K HN 0.700 nan 8.250 nan 0.000 0.429 189 F N 4.193 124.174 119.950 0.052 0.000 2.427 189 F HA 0.444 4.971 4.527 0.000 0.000 0.346 189 F C -0.397 175.428 175.800 0.041 0.000 1.120 189 F CA -0.474 57.549 58.000 0.038 0.000 1.033 189 F CB 1.122 40.095 39.000 -0.044 0.000 1.126 189 F HN 0.456 nan 8.300 nan 0.000 0.462 193 T N -4.130 110.438 114.554 0.024 0.000 3.007 193 T HA -0.094 4.256 4.350 0.000 0.000 0.270 193 T C 0.716 175.433 174.700 0.028 0.000 1.107 193 T CA 1.421 63.539 62.100 0.031 0.000 1.118 193 T CB -0.473 68.409 68.868 0.024 0.000 0.889 193 T HN 0.744 nan 8.240 nan 0.000 0.506 194 D N -0.027 120.385 120.400 0.019 0.000 2.388 194 D HA 0.151 4.791 4.640 0.000 0.000 0.221 194 D C 0.353 176.674 176.300 0.034 0.000 1.133 194 D CA -0.247 53.764 54.000 0.019 0.000 0.831 194 D CB -0.367 40.435 40.800 0.002 0.000 0.962 194 D HN 0.192 nan 8.370 nan 0.000 0.502 195 D N -0.335 120.098 120.400 0.054 0.000 3.077 195 D HA -0.178 4.462 4.640 0.000 0.000 0.212 195 D C -0.111 176.261 176.300 0.121 0.000 1.125 195 D CA 0.497 54.553 54.000 0.092 0.000 0.970 195 D CB -0.673 40.177 40.800 0.083 0.000 1.110 195 D HN 0.374 nan 8.370 nan 0.000 0.419 196 R N -0.591 119.944 120.500 0.058 0.000 2.652 196 R HA 0.574 4.914 4.340 0.000 0.000 0.271 196 R C 0.621 176.942 176.300 0.036 0.000 1.129 196 R CA -0.024 56.076 56.100 0.001 0.000 1.200 196 R CB 0.436 30.666 30.300 -0.116 0.000 1.146 196 R HN 0.174 nan 8.270 nan 0.000 0.581 197 F N -1.843 118.035 119.950 -0.120 0.000 2.599 197 F HA 0.555 5.082 4.527 0.000 0.000 0.311 197 F C -0.995 174.630 175.800 -0.293 0.000 1.076 197 F CA -1.275 56.539 58.000 -0.310 0.000 0.937 197 F CB 1.431 40.103 39.000 -0.547 0.000 1.282 197 F HN 0.148 nan 8.300 nan 0.000 0.460 198 K N 2.805 123.111 120.400 -0.156 0.000 2.323 198 K HA 0.699 5.020 4.320 0.000 0.000 0.259 198 K C -1.588 174.999 176.600 -0.021 0.000 0.947 198 K CA -0.892 55.327 56.287 -0.113 0.000 0.819 198 K CB 2.060 34.476 32.500 -0.139 0.000 1.109 198 K HN 0.834 nan 8.250 nan 0.000 0.429 199 V N 0.312 120.307 119.914 0.136 0.000 2.581 199 V HA 0.658 4.778 4.120 0.000 0.000 0.303 199 V C -0.635 175.501 176.094 0.069 0.000 1.041 199 V CA -0.502 61.886 62.300 0.146 0.000 0.907 199 V CB 1.578 33.566 31.823 0.275 0.000 0.994 199 V HN 0.732 nan 8.190 nan 0.000 0.442 200 T N 5.728 120.302 114.554 0.034 0.000 2.848 200 T HA 0.658 5.008 4.350 0.000 0.000 0.285 200 T C -0.876 173.706 174.700 -0.197 0.000 0.995 200 T CA -0.280 61.722 62.100 -0.163 0.000 0.970 200 T CB 1.581 70.277 68.868 -0.287 0.000 0.976 200 T HN 0.871 nan 8.240 nan 0.000 0.441 201 L N 3.793 124.863 121.223 -0.255 0.000 2.307 201 L HA 0.712 5.052 4.340 0.000 0.000 0.284 201 L C -1.764 174.905 176.870 -0.336 0.000 1.023 201 L CA -0.453 54.299 54.840 -0.146 0.000 0.810 201 L CB 0.579 42.596 42.059 -0.071 0.000 1.231 201 L HN 0.636 nan 8.230 nan 0.000 0.423 202 Y N 1.756 122.102 120.300 0.076 0.000 2.536 202 Y HA 0.584 5.134 4.550 0.000 0.000 0.347 202 Y C 0.549 176.543 175.900 0.157 0.000 1.000 202 Y CA -0.630 57.517 58.100 0.078 0.000 1.051 202 Y CB 1.926 40.407 38.460 0.036 0.000 1.259 202 Y HN 0.721 nan 8.280 nan 0.000 0.468 203 S N -0.606 115.277 115.700 0.305 0.000 2.596 203 S HA -0.022 4.448 4.470 0.000 0.000 0.260 203 S C 0.736 175.419 174.600 0.139 0.000 1.336 203 S CA -0.174 58.146 58.200 0.200 0.000 0.993 203 S CB 0.685 63.975 63.200 0.151 0.000 0.923 203 S HN 0.820 nan 8.310 nan 0.000 0.567 204 D N 0.412 120.851 120.400 0.065 0.000 2.309 204 D HA -0.090 4.550 4.640 0.000 0.000 0.212 204 D C 1.869 178.225 176.300 0.094 0.000 0.968 204 D CA 1.475 55.542 54.000 0.112 0.000 0.882 204 D CB -0.289 40.602 40.800 0.152 0.000 0.918 204 D HN 0.635 nan 8.370 nan 0.000 0.503 205 S N -2.066 113.680 115.700 0.076 0.000 2.575 205 S HA 0.317 4.787 4.470 0.000 0.000 0.215 205 S C 1.661 176.294 174.600 0.056 0.000 0.966 205 S CA 0.448 58.681 58.200 0.055 0.000 0.911 205 S CB 0.584 63.814 63.200 0.049 0.000 0.780 205 S HN 0.298 nan 8.310 nan 0.000 0.514 206 G N 0.663 109.512 108.800 0.081 0.000 2.144 206 G HA2 -0.202 3.759 3.960 0.000 0.000 0.218 206 G HA3 -0.202 3.759 3.960 0.000 0.000 0.218 206 G C 0.041 175.056 174.900 0.192 0.000 0.988 206 G CA -0.057 45.075 45.100 0.052 0.000 0.659 206 G HN 0.557 nan 8.290 nan 0.000 0.522 207 T N 1.292 115.968 114.554 0.202 0.000 2.814 207 T HA 0.401 4.751 4.350 0.000 0.000 0.297 207 T C 0.521 175.370 174.700 0.248 0.000 0.956 207 T CA 0.255 62.475 62.100 0.199 0.000 1.123 207 T CB 1.474 70.423 68.868 0.135 0.000 0.902 207 T HN 0.523 nan 8.240 nan 0.000 0.528 208 Q N 3.236 123.160 119.800 0.207 0.000 2.311 208 Q HA 0.156 4.496 4.340 0.000 0.000 0.272 208 Q C 0.178 176.147 176.000 -0.051 0.000 1.012 208 Q CA 0.025 55.810 55.803 -0.031 0.000 0.891 208 Q CB 0.321 29.012 28.738 -0.078 0.000 1.201 208 Q HN 0.723 nan 8.270 nan 0.000 0.391 209 L N 4.069 125.203 121.223 -0.148 0.000 2.577 209 L HA 0.326 4.666 4.340 0.000 0.000 0.225 209 L C -0.268 176.463 176.870 -0.231 0.000 1.053 209 L CA -0.155 54.586 54.840 -0.165 0.000 0.866 209 L CB 0.513 42.406 42.059 -0.277 0.000 1.132 209 L HN 0.656 nan 8.230 nan 0.000 0.486 210 Y N 0.187 120.248 120.300 -0.399 0.000 2.565 210 Y HA 0.488 5.038 4.550 0.000 0.000 0.330 210 Y C -1.070 174.704 175.900 -0.210 0.000 1.150 210 Y CA -1.144 56.775 58.100 -0.302 0.000 1.055 210 Y CB 1.681 39.876 38.460 -0.442 0.000 1.337 210 Y HN -0.040 nan 8.280 nan 0.000 0.457 211 S N 4.073 119.339 115.700 -0.722 0.000 2.556 211 S HA 0.717 5.187 4.470 0.000 0.000 0.271 211 S C -2.247 171.979 174.600 -0.623 0.000 1.135 211 S CA -0.687 57.203 58.200 -0.517 0.000 0.858 211 S CB 2.280 65.304 63.200 -0.293 0.000 1.114 211 S HN 0.884 nan 8.310 nan 0.000 0.468 212 Y N 0.766 120.829 120.300 -0.395 0.000 2.433 212 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 212 Y C -1.111 174.679 175.900 -0.184 0.000 1.026 212 Y CA -0.224 57.729 58.100 -0.245 0.000 1.037 212 Y CB 2.301 40.744 38.460 -0.029 0.000 1.245 212 Y HN 0.874 nan 8.280 nan 0.000 0.443 213 T N 4.605 118.646 114.554 -0.856 0.000 2.786 213 T HA 0.368 4.718 4.350 0.000 0.000 0.283 213 T C -0.479 173.554 174.700 -1.112 0.000 0.992 213 T CA -0.770 60.872 62.100 -0.762 0.000 0.954 213 T CB 0.747 69.335 68.868 -0.466 0.000 0.934 213 T HN 0.689 nan 8.240 nan 0.000 0.440 214 S N 2.597 117.672 115.700 -1.042 0.000 2.579 214 S HA 0.162 4.632 4.470 0.000 0.000 0.275 214 S C 1.153 175.485 174.600 -0.447 0.000 1.345 214 S CA -0.371 57.356 58.200 -0.788 0.000 1.031 214 S CB 0.775 63.374 63.200 -1.001 0.000 0.892 214 S HN 0.601 nan 8.310 nan 0.000 0.529 215 T N 1.771 116.183 114.554 -0.236 0.000 2.866 215 T HA 0.323 4.673 4.350 0.000 0.000 0.250 215 T C 1.024 175.675 174.700 -0.081 0.000 1.033 215 T CA 0.817 62.835 62.100 -0.136 0.000 1.145 215 T CB -0.455 68.375 68.868 -0.063 0.000 0.866 215 T HN 0.946 nan 8.240 nan 0.000 0.434 216 A N 1.104 123.908 122.820 -0.027 0.000 2.271 216 A HA 0.800 5.120 4.320 0.000 0.000 0.288 216 A C 0.698 178.307 177.584 0.041 0.000 1.094 216 A CA -0.438 51.613 52.037 0.023 0.000 0.828 216 A CB -0.006 19.037 19.000 0.072 0.000 1.091 216 A HN 0.497 nan 8.150 nan 0.000 0.493 220 R N 4.949 125.040 120.500 -0.682 0.000 2.575 220 R HA 0.922 5.262 4.340 0.000 0.000 0.293 220 R C -1.981 173.873 176.300 -0.743 0.000 0.983 220 R CA -0.630 55.065 56.100 -0.674 0.000 0.887 220 R CB 1.896 32.056 30.300 -0.233 0.000 1.184 220 R HN 0.991 nan 8.270 nan 0.000 0.445 221 A N 3.550 125.963 122.820 -0.678 0.000 2.385 221 A HA 0.311 4.631 4.320 0.000 0.000 0.290 221 A C -1.246 176.242 177.584 -0.160 0.000 1.094 221 A CA -0.788 51.084 52.037 -0.276 0.000 0.729 221 A CB 1.330 20.270 19.000 -0.100 0.000 1.194 221 A HN 0.775 nan 8.150 nan 0.000 0.442 222 D N 2.804 123.142 120.400 -0.103 0.000 3.057 222 D HA 0.156 4.796 4.640 0.000 0.000 0.246 222 D C 0.030 176.299 176.300 -0.052 0.000 1.238 222 D CA 0.460 54.412 54.000 -0.080 0.000 0.949 222 D CB -0.137 40.620 40.800 -0.072 0.000 1.086 222 D HN 0.761 nan 8.370 nan 0.000 0.487 223 N N -2.403 116.278 118.700 -0.031 0.000 3.277 223 N HA 0.309 5.049 4.740 0.000 0.000 0.278 223 N C -0.002 175.527 175.510 0.031 0.000 1.544 223 N CA -0.880 52.167 53.050 -0.005 0.000 0.869 223 N CB 0.987 39.476 38.487 0.004 0.000 1.584 223 N HN -0.151 nan 8.380 nan 0.000 0.564 224 A N -0.251 122.594 122.820 0.042 0.000 2.235 224 A HA 0.019 4.339 4.320 0.000 0.000 0.208 224 A C 1.683 179.309 177.584 0.070 0.000 1.172 224 A CA 1.297 53.379 52.037 0.075 0.000 0.786 224 A CB -1.162 17.866 19.000 0.046 0.000 0.804 224 A HN 0.761 nan 8.150 nan 0.000 0.479 225 T N -3.641 110.956 114.554 0.072 0.000 3.113 225 T HA 0.517 4.868 4.350 0.000 0.000 0.256 225 T C 0.597 175.373 174.700 0.127 0.000 1.131 225 T CA 0.720 62.866 62.100 0.077 0.000 1.074 225 T CB -0.165 68.753 68.868 0.083 0.000 0.944 225 T HN 0.746 nan 8.240 nan 0.000 0.516 226 A N -0.081 122.838 122.820 0.165 0.000 2.527 226 A HA 0.797 5.117 4.320 0.000 0.000 0.293 226 A C -1.373 176.397 177.584 0.309 0.000 1.117 226 A CA -0.856 51.316 52.037 0.225 0.000 0.723 226 A CB 1.383 20.526 19.000 0.239 0.000 1.313 226 A HN 0.440 nan 8.150 nan 0.000 0.411 227 H N -1.114 117.978 119.070 0.037 0.000 2.977 227 H HA 0.725 5.281 4.556 0.000 0.000 0.350 227 H C -1.468 173.863 175.328 0.005 0.000 1.238 227 H CA -0.386 55.669 56.048 0.011 0.000 1.124 227 H CB 1.677 31.439 29.762 0.000 0.000 1.866 227 H HN 0.705 nan 8.280 nan 0.000 0.550 228 I N 1.187 121.795 120.570 0.064 0.000 2.498 228 I HA 0.641 4.811 4.170 0.000 0.000 0.290 228 I C 0.154 176.344 176.117 0.121 0.000 1.032 228 I CA 0.325 61.619 61.300 -0.010 0.000 1.073 228 I CB 0.909 38.854 38.000 -0.091 0.000 1.251 228 I HN 0.812 nan 8.210 nan 0.000 0.426 229 G N 5.911 114.701 108.800 -0.018 0.000 2.451 229 G HA2 0.014 3.974 3.960 0.000 0.000 0.083 229 G HA3 0.014 3.974 3.960 0.000 0.000 0.083 229 G C -1.814 173.119 174.900 0.055 0.000 1.107 229 G CA -0.354 44.792 45.100 0.077 0.000 1.117 229 G HN 0.576 nan 8.290 nan 0.000 0.454 230 F N 2.131 122.081 119.950 -0.001 0.000 2.495 230 F HA 0.851 5.378 4.527 0.000 0.000 0.327 230 F C -0.296 175.476 175.800 -0.046 0.000 1.103 230 F CA -0.792 57.184 58.000 -0.039 0.000 0.949 230 F CB 2.093 41.110 39.000 0.029 0.000 1.142 230 F HN 0.443 nan 8.300 nan 0.000 0.457 231 K N 4.371 124.297 120.400 -0.790 0.000 2.565 231 K HA 0.338 4.658 4.320 0.000 0.000 0.249 231 K C -1.682 174.422 176.600 -0.827 0.000 0.958 231 K CA -0.476 55.421 56.287 -0.651 0.000 0.806 231 K CB 2.053 34.356 32.500 -0.328 0.000 1.194 231 K HN 0.769 nan 8.250 nan 0.000 0.434 232 T N 2.623 116.803 114.554 -0.624 0.000 2.829 232 T HA 0.356 4.706 4.350 0.000 0.000 0.280 232 T C -1.511 173.107 174.700 -0.137 0.000 0.999 232 T CA -0.360 61.522 62.100 -0.364 0.000 0.983 232 T CB 1.324 70.063 68.868 -0.216 0.000 0.968 232 T HN 0.691 nan 8.240 nan 0.000 0.446 233 Q N 2.571 122.304 119.800 -0.112 0.000 2.377 233 Q HA 0.570 4.910 4.340 0.000 0.000 0.279 233 Q C -1.718 174.257 176.000 -0.042 0.000 1.049 233 Q CA -0.822 54.941 55.803 -0.067 0.000 0.825 233 Q CB 2.078 30.761 28.738 -0.092 0.000 1.401 233 Q HN 0.756 nan 8.270 nan 0.000 0.404 234 C N 3.729 123.016 119.300 -0.022 0.000 2.281 234 C HA 0.453 4.913 4.460 0.000 0.000 0.325 234 C C 0.804 175.783 174.990 -0.018 0.000 1.282 234 C CA -0.370 58.640 59.018 -0.014 0.000 1.640 234 C CB 0.122 27.860 27.740 -0.003 0.000 2.288 234 C HN 0.964 nan 8.230 nan 0.000 0.507 235 K N 2.546 122.934 120.400 -0.019 0.000 2.486 235 K HA 0.037 4.357 4.320 0.000 0.000 0.194 235 K C 0.817 177.408 176.600 -0.015 0.000 1.033 235 K CA 0.670 56.944 56.287 -0.021 0.000 1.004 235 K CB -0.021 32.467 32.500 -0.022 0.000 0.798 235 K HN 0.870 nan 8.250 nan 0.000 0.495 236 T N -2.958 111.590 114.554 -0.010 0.000 2.908 236 T HA 0.513 4.863 4.350 0.000 0.000 0.290 236 T C 0.075 174.771 174.700 -0.006 0.000 1.034 236 T CA -1.075 61.021 62.100 -0.008 0.000 1.010 236 T CB 2.078 70.943 68.868 -0.005 0.000 1.068 236 T HN -0.008 nan 8.240 nan 0.000 0.481 237 A N 1.832 124.648 122.820 -0.006 0.000 3.033 237 A HA 0.488 4.808 4.320 0.000 0.000 0.250 237 A C 0.863 178.445 177.584 -0.003 0.000 1.633 237 A CA -0.197 51.838 52.037 -0.004 0.000 1.290 237 A CB -1.507 17.490 19.000 -0.005 0.000 1.048 237 A HN 1.096 nan 8.150 nan 0.000 0.648 238 T N -1.057 113.496 114.554 -0.002 0.000 2.879 238 T HA 0.651 5.001 4.350 0.000 0.000 0.290 238 T C -0.114 174.585 174.700 -0.000 0.000 0.993 238 T CA 0.041 62.140 62.100 -0.001 0.000 0.975 238 T CB 1.164 70.032 68.868 -0.001 0.000 0.981 238 T HN 0.824 nan 8.240 nan 0.000 0.439 239 A N 2.380 125.199 122.820 -0.001 0.000 2.332 239 A HA 0.701 5.021 4.320 0.000 0.000 0.258 239 A C 1.526 179.109 177.584 -0.002 0.000 1.087 239 A CA 0.224 52.261 52.037 -0.000 0.000 0.802 239 A CB -0.715 18.285 19.000 -0.000 0.000 1.042 239 A HN 2.410 nan 8.150 nan 0.000 0.489 240 G N -0.488 108.311 108.800 -0.003 0.000 2.157 240 G HA2 -0.184 3.776 3.960 0.000 0.000 0.239 240 G HA3 -0.184 3.776 3.960 0.000 0.000 0.239 240 G C 0.018 174.914 174.900 -0.007 0.000 0.982 240 G CA 0.222 45.318 45.100 -0.005 0.000 0.650 240 G HN 0.768 nan 8.290 nan 0.000 0.527 241 I N 2.329 122.897 120.570 -0.003 0.000 2.312 241 I HA 0.301 4.471 4.170 0.000 0.000 0.291 241 I C 0.837 176.952 176.117 -0.003 0.000 1.031 241 I CA -0.379 60.920 61.300 -0.001 0.000 1.293 241 I CB 1.390 39.394 38.000 0.006 0.000 1.403 241 I HN 0.054 nan 8.210 nan 0.000 0.484 242 S N 6.656 122.349 115.700 -0.011 0.000 2.549 242 S HA 0.336 4.806 4.470 0.000 0.000 0.286 242 S C 0.275 174.876 174.600 0.002 0.000 1.314 242 S CA -0.288 57.903 58.200 -0.016 0.000 1.062 242 S CB 0.495 63.670 63.200 -0.040 0.000 0.865 242 S HN 0.335 nan 8.310 nan 0.000 0.498 243 L N 2.316 123.546 121.223 0.012 0.000 2.693 243 L HA 0.585 4.925 4.340 0.000 0.000 0.253 243 L C 0.062 176.966 176.870 0.057 0.000 1.155 243 L CA -1.065 53.797 54.840 0.037 0.000 1.026 243 L CB 0.330 42.414 42.059 0.040 0.000 1.817 243 L HN 0.474 nan 8.230 nan 0.000 0.556 244 I N 0.395 121.034 120.570 0.114 0.000 2.371 244 I HA 0.086 4.256 4.170 0.000 0.000 0.290 244 I C 0.002 176.233 176.117 0.190 0.000 1.028 244 I CA 0.062 61.469 61.300 0.178 0.000 1.345 244 I CB 1.416 39.569 38.000 0.254 0.000 1.407 244 I HN 0.495 nan 8.210 nan 0.000 0.501 245 S N 6.995 122.710 115.700 0.024 0.000 2.580 245 S HA 0.446 4.916 4.470 0.000 0.000 0.274 245 S C -0.229 174.299 174.600 -0.121 0.000 1.329 245 S CA -0.414 57.739 58.200 -0.078 0.000 1.036 245 S CB 1.358 64.453 63.200 -0.175 0.000 0.919 245 S HN 0.480 nan 8.310 nan 0.000 0.515 246 I N 1.425 121.832 120.570 -0.271 0.000 2.436 246 I HA 0.296 4.466 4.170 0.000 0.000 0.289 246 I C 0.188 176.116 176.117 -0.314 0.000 1.010 246 I CA -0.507 60.520 61.300 -0.456 0.000 1.098 246 I CB 1.761 39.126 38.000 -1.059 0.000 1.266 246 I HN 0.655 nan 8.210 nan 0.000 0.434 247 D N 5.814 126.250 120.400 0.060 0.000 2.269 247 D HA 0.120 4.760 4.640 0.000 0.000 0.220 247 D C -0.366 176.058 176.300 0.207 0.000 0.962 247 D CA 0.921 55.006 54.000 0.141 0.000 0.884 247 D CB 0.474 41.366 40.800 0.154 0.000 1.023 247 D HN 0.351 nan 8.370 nan 0.000 0.484 248 L N 0.149 121.530 121.223 0.263 0.000 2.591 248 L HA 0.515 4.855 4.340 0.000 0.000 0.257 248 L C -2.051 175.062 176.870 0.406 0.000 0.935 248 L CA -0.716 54.322 54.840 0.331 0.000 0.873 248 L CB 1.862 43.968 42.059 0.077 0.000 1.397 248 L HN 0.016 nan 8.230 nan 0.000 0.414 249 I N 2.418 123.236 120.570 0.413 0.000 2.647 249 I HA 0.580 4.750 4.170 0.000 0.000 0.295 249 I C -1.283 174.968 176.117 0.224 0.000 1.078 249 I CA -0.072 61.415 61.300 0.312 0.000 1.048 249 I CB 1.971 40.197 38.000 0.376 0.000 1.239 249 I HN 0.767 nan 8.210 nan 0.000 0.421 250 E N 6.197 126.438 120.200 0.067 0.000 2.266 250 E HA 0.452 4.802 4.350 0.000 0.000 0.268 250 E C -1.802 174.670 176.600 -0.213 0.000 0.879 250 E CA -0.582 55.817 56.400 -0.001 0.000 0.762 250 E CB 2.672 32.439 29.700 0.111 0.000 1.199 250 E HN 0.343 nan 8.360 nan 0.000 0.422 251 F N 1.747 121.617 119.950 -0.134 0.000 2.493 251 F HA 0.424 4.951 4.527 0.000 0.000 0.329 251 F C -0.090 175.719 175.800 0.015 0.000 1.126 251 F CA -0.854 57.120 58.000 -0.044 0.000 0.937 251 F CB 1.619 40.677 39.000 0.098 0.000 1.146 251 F HN 0.059 nan 8.300 nan 0.000 0.442 252 K N 3.113 123.662 120.400 0.248 0.000 2.507 252 K HA 0.929 5.249 4.320 0.000 0.000 0.251 252 K C -1.199 175.574 176.600 0.288 0.000 0.943 252 K CA -0.962 55.532 56.287 0.345 0.000 0.794 252 K CB 2.673 35.373 32.500 0.332 0.000 1.188 252 K HN 0.664 nan 8.250 nan 0.000 0.428 253 A N 2.330 125.385 122.820 0.392 0.000 2.599 253 A HA 0.565 4.885 4.320 0.000 0.000 0.290 253 A C -1.567 176.208 177.584 0.318 0.000 1.101 253 A CA -0.978 51.261 52.037 0.336 0.000 0.674 253 A CB 1.276 20.535 19.000 0.431 0.000 1.277 253 A HN 0.602 nan 8.150 nan 0.000 0.419 254 K N 0.189 120.734 120.400 0.242 0.000 2.130 254 K HA 0.601 4.922 4.320 0.000 0.000 0.268 254 K C -0.569 176.139 176.600 0.179 0.000 0.983 254 K CA -0.550 55.850 56.287 0.188 0.000 0.893 254 K CB 1.841 34.421 32.500 0.133 0.000 1.066 254 K HN 0.851 nan 8.250 nan 0.000 0.450 255 V N -1.292 118.710 119.914 0.147 0.000 2.823 255 V HA 0.474 4.594 4.120 0.000 0.000 0.312 255 V C -0.516 175.616 176.094 0.063 0.000 1.072 255 V CA -0.805 61.553 62.300 0.097 0.000 0.937 255 V CB 2.077 33.963 31.823 0.105 0.000 1.013 255 V HN 0.624 nan 8.190 nan 0.000 0.430 256 S N 3.352 119.071 115.700 0.033 0.000 2.409 256 S HA 0.725 5.195 4.470 0.000 0.000 0.308 256 S C 0.546 175.155 174.600 0.014 0.000 1.080 256 S CA 0.277 58.490 58.200 0.023 0.000 1.081 256 S CB 0.805 64.012 63.200 0.012 0.000 1.009 256 S HN 1.561 nan 8.310 nan 0.000 0.502 257 A N 2.599 125.433 122.820 0.024 0.000 2.543 257 A HA 0.319 4.640 4.320 0.000 0.000 0.279 257 A C 0.426 178.022 177.584 0.020 0.000 0.917 257 A CA -0.453 51.596 52.037 0.020 0.000 1.036 257 A CB 0.128 19.147 19.000 0.031 0.000 1.227 257 A HN 0.489 nan 8.150 nan 0.000 0.503 258 T N 1.833 116.398 114.554 0.019 0.000 2.776 258 T HA 0.374 4.724 4.350 0.000 0.000 0.292 258 T C 0.316 175.023 174.700 0.011 0.000 0.921 258 T CA 0.410 62.520 62.100 0.017 0.000 1.038 258 T CB -0.084 68.795 68.868 0.018 0.000 0.910 258 T HN 0.478 nan 8.240 nan 0.000 0.536 259 R N 1.284 121.790 120.500 0.010 0.000 2.902 259 R HA 0.754 5.094 4.340 0.000 0.000 0.258 259 R C -0.061 176.243 176.300 0.007 0.000 1.071 259 R CA -0.985 55.119 56.100 0.007 0.000 1.024 259 R CB 1.143 31.446 30.300 0.005 0.000 1.184 259 R HN 0.602 nan 8.270 nan 0.000 0.492 260 A N 1.604 124.427 122.820 0.005 0.000 2.477 260 A HA 0.161 4.481 4.320 0.000 0.000 0.246 260 A C -0.332 177.255 177.584 0.005 0.000 1.078 260 A CA 0.163 52.202 52.037 0.004 0.000 0.770 260 A CB 0.196 19.197 19.000 0.003 0.000 1.011 260 A HN 0.493 nan 8.150 nan 0.000 0.494 261 K N 1.662 122.065 120.400 0.005 0.000 2.118 261 K HA 0.519 4.839 4.320 0.000 0.000 0.267 261 K C -0.060 176.542 176.600 0.004 0.000 0.991 261 K CA -0.387 55.903 56.287 0.005 0.000 0.916 261 K CB 1.233 33.736 32.500 0.006 0.000 1.041 261 K HN 0.630 nan 8.250 nan 0.000 0.455 262 V N 0.000 119.916 119.914 0.003 0.000 2.409 262 V HA 0.000 4.120 4.120 0.000 0.000 0.244 262 V CA 0.000 62.302 62.300 0.003 0.000 1.235 262 V CB 0.000 31.825 31.823 0.002 0.000 1.184 262 V HN 0.000 nan 8.190 nan 0.000 0.556