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 2j5i_1_B DATA FIRST_RESID 6 DATA SEQUENCE GRWKTVKVEI EDGIAFVILN RPEKRNAMSP TLNREMIDVL ETLEQDPAAG DATA SEQUENCE VLVLTGAGEA WTAGMDLKEY FREVDAGPEI LQEKIRREAS QWQWKLLRMY DATA SEQUENCE AKPTIAMVNG WCFGGGFSPL VACDLAICAD EATFGLSEIN WGIPPGNLVS DATA SEQUENCE KAMADTVGHR QSLYYIMTGK TFGGQKAAEM GLVNESVPLA QLREVTIELA DATA SEQUENCE RNLLEKNPVV LRAAKHGFKR CRELTWEQNE DYLYAKLDQS RLLDT 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.797 174.900 -0.171 0.000 0.946 6 G CA 0.000 45.042 45.100 -0.097 0.000 0.502 7 R N -0.574 119.740 120.500 -0.310 0.000 2.127 7 R HA 0.171 4.511 4.340 -0.000 0.000 0.217 7 R C 0.014 175.926 176.300 -0.646 0.000 1.074 7 R CA 0.574 56.285 56.100 -0.648 0.000 0.991 7 R CB 0.180 29.750 30.300 -1.217 0.000 0.895 7 R HN 0.265 nan 8.270 nan 0.000 0.450 8 W N 0.653 121.930 121.300 -0.039 0.000 2.702 8 W HA 0.275 4.935 4.660 -0.000 0.000 0.331 8 W C 0.527 177.016 176.519 -0.050 0.000 1.049 8 W CA -1.144 56.170 57.345 -0.051 0.000 1.230 8 W CB 1.476 30.892 29.460 -0.073 0.000 1.408 8 W HN -0.027 nan 8.180 nan 0.000 0.492 9 K N 0.652 121.149 120.400 0.162 0.000 2.026 9 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 9 K C 1.581 178.218 176.600 0.062 0.000 1.048 9 K CA 2.399 58.732 56.287 0.077 0.000 0.929 9 K CB 0.048 32.577 32.500 0.049 0.000 0.713 9 K HN 0.478 nan 8.250 nan 0.000 0.439 10 T N -2.393 112.191 114.554 0.051 0.000 3.054 10 T HA 0.270 4.620 4.350 -0.000 0.000 0.255 10 T C 0.008 174.673 174.700 -0.058 0.000 1.035 10 T CA -0.641 61.449 62.100 -0.016 0.000 0.941 10 T CB 0.619 69.456 68.868 -0.052 0.000 1.026 10 T HN -0.089 nan 8.240 nan 0.000 0.533 11 V N 0.596 120.501 119.914 -0.015 0.000 2.888 11 V HA 0.545 4.665 4.120 -0.000 0.000 0.309 11 V C -1.012 175.136 176.094 0.090 0.000 1.114 11 V CA -1.228 61.034 62.300 -0.063 0.000 0.940 11 V CB 2.509 34.164 31.823 -0.279 0.000 1.021 11 V HN 0.162 nan 8.190 nan 0.000 0.426 12 K N 2.058 122.491 120.400 0.055 0.000 2.207 12 K HA 0.829 5.149 4.320 -0.000 0.000 0.255 12 K C -1.365 175.304 176.600 0.116 0.000 0.941 12 K CA -0.669 55.690 56.287 0.120 0.000 0.825 12 K CB 2.429 34.971 32.500 0.070 0.000 1.119 12 K HN 0.443 nan 8.250 nan 0.000 0.430 13 V N 2.947 122.976 119.914 0.192 0.000 2.444 13 V HA 0.253 4.373 4.120 -0.000 0.000 0.294 13 V C -0.874 175.317 176.094 0.162 0.000 1.022 13 V CA -0.763 61.642 62.300 0.175 0.000 0.850 13 V CB 1.481 33.450 31.823 0.244 0.000 0.992 13 V HN 0.743 nan 8.190 nan 0.000 0.426 14 E N 5.827 126.128 120.200 0.168 0.000 2.186 14 E HA 0.512 4.862 4.350 -0.000 0.000 0.255 14 E C -1.053 175.677 176.600 0.217 0.000 0.881 14 E CA -0.423 56.068 56.400 0.152 0.000 0.752 14 E CB 2.271 32.028 29.700 0.093 0.000 1.176 14 E HN 0.560 nan 8.360 nan 0.000 0.421 15 I N 2.963 123.632 120.570 0.164 0.000 2.396 15 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 15 I C 0.313 176.516 176.117 0.143 0.000 0.999 15 I CA -0.308 61.087 61.300 0.159 0.000 1.310 15 I CB 0.872 38.940 38.000 0.113 0.000 1.404 15 I HN 0.518 nan 8.210 nan 0.000 0.496 16 E N 6.324 126.621 120.200 0.163 0.000 2.448 16 E HA 0.188 4.538 4.350 -0.000 0.000 0.288 16 E C -1.331 175.338 176.600 0.115 0.000 0.936 16 E CA -0.638 55.842 56.400 0.132 0.000 0.809 16 E CB 1.060 30.850 29.700 0.149 0.000 1.408 16 E HN 0.671 nan 8.360 nan 0.000 0.393 17 D N 2.920 123.367 120.400 0.078 0.000 2.809 17 D HA -0.172 4.468 4.640 -0.000 0.000 0.234 17 D C 0.893 177.224 176.300 0.053 0.000 1.111 17 D CA 1.591 55.627 54.000 0.061 0.000 0.726 17 D CB -1.386 39.453 40.800 0.064 0.000 1.089 17 D HN 1.144 nan 8.370 nan 0.000 0.436 18 G N -0.440 108.391 108.800 0.051 0.000 2.205 18 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.261 18 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.261 18 G C 0.416 175.333 174.900 0.028 0.000 0.980 18 G CA 0.387 45.510 45.100 0.039 0.000 0.632 18 G HN 0.546 nan 8.290 nan 0.000 0.533 19 I N 1.879 122.470 120.570 0.035 0.000 2.291 19 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 19 I C 0.826 176.937 176.117 -0.011 0.000 1.050 19 I CA -0.213 61.066 61.300 -0.035 0.000 1.245 19 I CB 1.480 39.442 38.000 -0.063 0.000 1.405 19 I HN 0.244 nan 8.210 nan 0.000 0.478 20 A N 7.613 130.403 122.820 -0.050 0.000 2.415 20 A HA 0.487 4.807 4.320 -0.000 0.000 0.309 20 A C -0.486 177.061 177.584 -0.061 0.000 1.356 20 A CA -0.246 51.800 52.037 0.015 0.000 0.998 20 A CB -0.423 18.601 19.000 0.040 0.000 1.145 20 A HN 0.538 nan 8.150 nan 0.000 0.545 21 F N 2.186 122.159 119.950 0.038 0.000 2.472 21 F HA 0.331 4.858 4.527 -0.000 0.000 0.364 21 F C 0.426 176.233 175.800 0.010 0.000 1.090 21 F CA 0.246 58.265 58.000 0.031 0.000 1.188 21 F CB 1.366 40.387 39.000 0.035 0.000 1.105 21 F HN 0.244 nan 8.300 nan 0.000 0.536 22 V N 6.363 126.345 119.914 0.114 0.000 2.334 22 V HA 0.356 4.476 4.120 -0.000 0.000 0.281 22 V C -0.039 176.059 176.094 0.007 0.000 1.016 22 V CA -0.627 61.676 62.300 0.004 0.000 0.832 22 V CB 1.146 32.908 31.823 -0.101 0.000 0.999 22 V HN 0.482 nan 8.190 nan 0.000 0.439 23 I N 6.030 126.597 120.570 -0.005 0.000 2.354 23 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 23 I C -0.063 175.999 176.117 -0.092 0.000 1.007 23 I CA -0.407 60.886 61.300 -0.012 0.000 1.167 23 I CB 1.386 39.406 38.000 0.033 0.000 1.320 23 I HN 0.356 nan 8.210 nan 0.000 0.458 24 L N 6.382 127.509 121.223 -0.159 0.000 2.513 24 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 24 L C 0.700 177.508 176.870 -0.104 0.000 1.187 24 L CA 0.431 55.158 54.840 -0.189 0.000 0.895 24 L CB -0.044 41.861 42.059 -0.255 0.000 1.147 24 L HN 0.716 nan 8.230 nan 0.000 0.483 25 N N 3.927 122.576 118.700 -0.083 0.000 2.733 25 N HA 0.250 4.990 4.740 -0.000 0.000 0.271 25 N C -0.646 174.847 175.510 -0.028 0.000 1.720 25 N CA -0.423 52.604 53.050 -0.038 0.000 0.803 25 N CB 0.429 38.906 38.487 -0.016 0.000 1.208 25 N HN 0.621 nan 8.380 nan 0.000 0.498 26 R N 1.361 121.844 120.500 -0.029 0.000 2.738 26 R HA 0.242 4.582 4.340 -0.000 0.000 0.280 26 R C -1.904 174.391 176.300 -0.010 0.000 1.456 26 R CA -1.220 54.870 56.100 -0.017 0.000 1.612 26 R CB 1.137 31.425 30.300 -0.019 0.000 1.286 26 R HN 0.308 nan 8.270 nan 0.000 0.660 27 P HA -0.152 nan 4.420 nan 0.000 0.218 27 P C 0.791 178.092 177.300 0.003 0.000 1.149 27 P CA 1.125 64.231 63.100 0.011 0.000 0.817 27 P CB 0.532 32.242 31.700 0.017 0.000 0.785 28 E N 0.336 120.533 120.200 -0.005 0.000 2.160 28 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 28 E C 1.299 177.883 176.600 -0.027 0.000 0.991 28 E CA 1.158 57.550 56.400 -0.014 0.000 0.810 28 E CB -0.478 29.214 29.700 -0.013 0.000 0.742 28 E HN 0.180 nan 8.360 nan 0.000 0.466 29 K N 0.381 120.766 120.400 -0.025 0.000 2.493 29 K HA 0.191 4.511 4.320 -0.000 0.000 0.207 29 K C -0.248 176.329 176.600 -0.038 0.000 1.033 29 K CA -0.241 56.025 56.287 -0.035 0.000 1.161 29 K CB 0.544 33.032 32.500 -0.021 0.000 0.873 29 K HN 0.027 nan 8.250 nan 0.000 0.491 30 R N 1.292 121.774 120.500 -0.030 0.000 3.525 30 R HA -0.182 4.158 4.340 -0.000 0.000 0.276 30 R C -0.652 175.661 176.300 0.021 0.000 1.116 30 R CA 0.515 56.611 56.100 -0.008 0.000 0.745 30 R CB -2.508 27.741 30.300 -0.086 0.000 1.185 30 R HN 0.403 nan 8.270 nan 0.000 0.454 31 N N -2.592 116.110 118.700 0.003 0.000 2.735 31 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 31 N C 0.252 175.761 175.510 -0.001 0.000 1.083 31 N CA 1.373 54.413 53.050 -0.016 0.000 0.703 31 N CB -1.173 37.287 38.487 -0.045 0.000 1.005 31 N HN 0.684 nan 8.380 nan 0.000 0.550 32 A N 0.166 122.994 122.820 0.013 0.000 2.540 32 A HA 0.242 4.562 4.320 -0.000 0.000 0.239 32 A C 1.019 178.630 177.584 0.044 0.000 1.061 32 A CA 0.249 52.308 52.037 0.036 0.000 0.758 32 A CB 0.174 19.188 19.000 0.024 0.000 0.991 32 A HN 0.330 nan 8.150 nan 0.000 0.502 33 M N 3.817 123.466 119.600 0.082 0.000 2.319 33 M HA 0.156 4.636 4.480 -0.000 0.000 0.343 33 M C 0.614 176.980 176.300 0.110 0.000 1.364 33 M CA -0.008 55.363 55.300 0.118 0.000 1.292 33 M CB 0.174 32.902 32.600 0.215 0.000 1.432 33 M HN 0.838 nan 8.290 nan 0.000 0.448 34 S N 2.838 118.585 115.700 0.078 0.000 2.669 34 S HA 0.460 4.930 4.470 -0.000 0.000 0.270 34 S C -2.100 172.556 174.600 0.093 0.000 1.225 34 S CA -1.321 56.928 58.200 0.081 0.000 0.991 34 S CB 0.743 63.971 63.200 0.048 0.000 0.987 34 S HN 0.342 nan 8.310 nan 0.000 0.552 35 P HA -0.047 nan 4.420 nan 0.000 0.218 35 P C 1.358 178.685 177.300 0.046 0.000 1.148 35 P CA 1.310 64.459 63.100 0.080 0.000 0.822 35 P CB -0.273 31.456 31.700 0.048 0.000 0.784 36 T N -0.238 114.332 114.554 0.028 0.000 2.708 36 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 36 T C 1.716 176.401 174.700 -0.025 0.000 1.037 36 T CA 0.946 63.052 62.100 0.009 0.000 1.146 36 T CB -0.973 67.901 68.868 0.010 0.000 0.865 36 T HN 0.070 nan 8.240 nan 0.000 0.435 37 L N 1.288 122.487 121.223 -0.039 0.000 2.042 37 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 37 L C 2.253 178.991 176.870 -0.219 0.000 1.076 37 L CA 1.437 56.198 54.840 -0.131 0.000 0.749 37 L CB -0.382 41.614 42.059 -0.105 0.000 0.893 37 L HN 0.164 nan 8.230 nan 0.000 0.432 38 N N 0.288 118.966 118.700 -0.036 0.000 2.043 38 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 38 N C 1.877 177.361 175.510 -0.043 0.000 1.037 38 N CA 1.595 54.686 53.050 0.069 0.000 0.851 38 N CB -0.371 38.282 38.487 0.276 0.000 1.027 38 N HN 0.360 nan 8.380 nan 0.000 0.422 39 R N 1.005 121.494 120.500 -0.018 0.000 2.091 39 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 39 R C 1.972 178.217 176.300 -0.091 0.000 1.136 39 R CA 1.168 57.256 56.100 -0.021 0.000 0.959 39 R CB -0.123 30.184 30.300 0.011 0.000 0.856 39 R HN 0.474 nan 8.270 nan 0.000 0.437 40 E N -0.127 119.977 120.200 -0.159 0.000 2.072 40 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 40 E C 2.043 178.304 176.600 -0.565 0.000 0.982 40 E CA 0.772 57.011 56.400 -0.267 0.000 0.803 40 E CB 0.017 29.589 29.700 -0.215 0.000 0.755 40 E HN 0.198 nan 8.360 nan 0.000 0.453 41 M N 0.549 119.749 119.600 -0.667 0.000 2.149 41 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 41 M C 2.289 178.302 176.300 -0.479 0.000 1.064 41 M CA 1.250 56.023 55.300 -0.879 0.000 1.102 41 M CB -0.723 30.777 32.600 -1.833 0.000 1.369 41 M HN 0.155 nan 8.290 nan 0.000 0.408 42 I N -0.010 120.417 120.570 -0.238 0.000 2.127 42 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 42 I C 2.171 178.241 176.117 -0.079 0.000 1.075 42 I CA 1.659 62.927 61.300 -0.054 0.000 1.334 42 I CB -0.560 37.448 38.000 0.013 0.000 1.040 42 I HN 0.241 nan 8.210 nan 0.000 0.405 43 D N 0.510 120.846 120.400 -0.106 0.000 2.117 43 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 43 D C 2.173 178.417 176.300 -0.094 0.000 0.987 43 D CA 1.040 55.039 54.000 -0.002 0.000 0.829 43 D CB 0.081 40.986 40.800 0.176 0.000 0.961 43 D HN 0.065 nan 8.370 nan 0.000 0.460 44 V N 0.598 120.209 119.914 -0.505 0.000 2.231 44 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 44 V C 2.701 178.666 176.094 -0.216 0.000 1.054 44 V CA 1.584 63.497 62.300 -0.644 0.000 1.015 44 V CB -0.634 30.618 31.823 -0.951 0.000 0.638 44 V HN 0.314 nan 8.190 nan 0.000 0.444 45 L N -0.462 120.665 121.223 -0.160 0.000 2.046 45 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 45 L C 2.600 179.591 176.870 0.202 0.000 1.077 45 L CA 1.772 56.629 54.840 0.027 0.000 0.747 45 L CB -0.742 41.324 42.059 0.012 0.000 0.896 45 L HN 0.413 nan 8.230 nan 0.000 0.432 46 E N -0.417 119.856 120.200 0.121 0.000 2.077 46 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 46 E C 2.126 178.800 176.600 0.124 0.000 0.989 46 E CA 1.737 58.212 56.400 0.124 0.000 0.800 46 E CB -0.112 29.640 29.700 0.088 0.000 0.746 46 E HN 0.466 nan 8.360 nan 0.000 0.452 47 T N 1.568 116.203 114.554 0.134 0.000 2.737 47 T HA -0.085 4.265 4.350 -0.000 0.000 0.265 47 T C 1.966 176.757 174.700 0.152 0.000 1.038 47 T CA 0.760 62.958 62.100 0.163 0.000 1.144 47 T CB -0.157 68.876 68.868 0.275 0.000 0.866 47 T HN 0.079 nan 8.240 nan 0.000 0.434 48 L N 0.851 122.170 121.223 0.160 0.000 2.201 48 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 48 L C 2.774 179.750 176.870 0.175 0.000 1.105 48 L CA 1.085 56.026 54.840 0.168 0.000 0.775 48 L CB -0.513 41.641 42.059 0.157 0.000 0.913 48 L HN 0.369 nan 8.230 nan 0.000 0.440 49 E N 0.119 120.431 120.200 0.187 0.000 2.085 49 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 49 E C 1.692 178.293 176.600 0.003 0.000 0.994 49 E CA 1.160 57.571 56.400 0.019 0.000 0.801 49 E CB 0.219 29.883 29.700 -0.061 0.000 0.743 49 E HN 0.443 nan 8.360 nan 0.000 0.453 50 Q N 0.495 120.319 119.800 0.040 0.000 2.319 50 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 50 Q C -0.388 175.637 176.000 0.041 0.000 0.896 50 Q CA 0.168 55.988 55.803 0.029 0.000 0.942 50 Q CB 0.473 29.232 28.738 0.035 0.000 1.083 50 Q HN 0.150 nan 8.270 nan 0.000 0.510 51 D N 1.528 121.963 120.400 0.060 0.000 2.339 51 D HA 0.107 4.747 4.640 -0.000 0.000 0.241 51 D C -1.780 174.548 176.300 0.048 0.000 1.183 51 D CA -2.050 51.986 54.000 0.061 0.000 0.859 51 D CB 1.659 42.510 40.800 0.085 0.000 1.067 51 D HN -0.110 nan 8.370 nan 0.000 0.484 52 P HA -0.016 nan 4.420 nan 0.000 0.222 52 P C 0.766 178.085 177.300 0.032 0.000 1.147 52 P CA 0.595 63.711 63.100 0.027 0.000 0.790 52 P CB 0.232 31.945 31.700 0.021 0.000 0.780 53 A N -0.671 122.173 122.820 0.041 0.000 2.167 53 A HA 0.327 4.647 4.320 -0.000 0.000 0.214 53 A C 1.312 178.926 177.584 0.050 0.000 1.151 53 A CA 0.590 52.654 52.037 0.044 0.000 0.735 53 A CB -0.764 18.265 19.000 0.048 0.000 0.802 53 A HN 0.228 nan 8.150 nan 0.000 0.467 54 A N -0.536 122.318 122.820 0.056 0.000 2.258 54 A HA 0.573 4.893 4.320 -0.000 0.000 0.316 54 A C 1.043 178.659 177.584 0.052 0.000 1.279 54 A CA 0.073 52.147 52.037 0.062 0.000 0.876 54 A CB 0.662 19.713 19.000 0.085 0.000 1.170 54 A HN 0.492 nan 8.150 nan 0.000 0.520 55 G N 1.230 110.053 108.800 0.038 0.000 2.673 55 G HA2 0.404 4.364 3.960 -0.000 0.000 0.208 55 G HA3 0.404 4.364 3.960 -0.000 0.000 0.208 55 G C 0.356 175.276 174.900 0.032 0.000 1.128 55 G CA 0.919 46.036 45.100 0.029 0.000 0.805 55 G HN 1.652 nan 8.290 nan 0.000 0.526 56 V N -1.849 118.077 119.914 0.020 0.000 2.888 56 V HA 0.765 4.885 4.120 -0.000 0.000 0.309 56 V C -1.465 174.614 176.094 -0.024 0.000 1.114 56 V CA -1.406 60.900 62.300 0.010 0.000 0.940 56 V CB 2.071 33.878 31.823 -0.026 0.000 1.021 56 V HN -0.086 nan 8.190 nan 0.000 0.426 57 L N 3.775 124.992 121.223 -0.010 0.000 2.307 57 L HA 0.749 5.089 4.340 -0.000 0.000 0.284 57 L C -0.082 176.715 176.870 -0.121 0.000 1.023 57 L CA -0.284 54.516 54.840 -0.067 0.000 0.810 57 L CB 1.808 43.833 42.059 -0.057 0.000 1.231 57 L HN 0.662 nan 8.230 nan 0.000 0.423 58 V N 4.496 124.276 119.914 -0.223 0.000 2.409 58 V HA 0.423 4.543 4.120 -0.000 0.000 0.291 58 V C -0.486 175.596 176.094 -0.021 0.000 1.020 58 V CA -0.690 61.490 62.300 -0.199 0.000 0.848 58 V CB 1.767 33.263 31.823 -0.544 0.000 0.990 58 V HN 0.489 nan 8.190 nan 0.000 0.430 59 L N 5.386 126.680 121.223 0.117 0.000 2.272 59 L HA 0.833 5.173 4.340 -0.000 0.000 0.289 59 L C -0.044 177.063 176.870 0.395 0.000 1.032 59 L CA 1.067 56.023 54.840 0.195 0.000 0.810 59 L CB 1.461 43.668 42.059 0.247 0.000 1.205 59 L HN 0.812 nan 8.230 nan 0.000 0.422 60 T N 2.548 117.246 114.554 0.241 0.000 2.754 60 T HA 0.826 5.176 4.350 -0.000 0.000 0.296 60 T C -0.805 173.905 174.700 0.016 0.000 1.205 60 T CA -0.157 62.143 62.100 0.332 0.000 1.009 60 T CB 1.386 70.470 68.868 0.360 0.000 1.368 60 T HN 0.815 nan 8.240 nan 0.000 0.509 61 G N 0.437 109.286 108.800 0.082 0.000 2.482 61 G HA2 0.685 4.645 3.960 -0.000 0.000 0.317 61 G HA3 0.685 4.645 3.960 -0.000 0.000 0.317 61 G C -0.438 174.489 174.900 0.044 0.000 1.241 61 G CA -0.226 44.862 45.100 -0.020 0.000 0.967 61 G HN 0.941 nan 8.290 nan 0.000 0.482 62 A N 0.436 123.264 122.820 0.013 0.000 2.462 62 A HA 0.704 5.024 4.320 -0.000 0.000 0.243 62 A C 1.387 178.999 177.584 0.046 0.000 1.076 62 A CA 1.274 53.326 52.037 0.024 0.000 0.773 62 A CB -0.247 18.757 19.000 0.008 0.000 1.010 62 A HN 2.715 nan 8.150 nan 0.000 0.493 63 G N 1.387 110.216 108.800 0.048 0.000 2.525 63 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 63 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 63 G C 0.570 175.528 174.900 0.096 0.000 1.238 63 G CA 0.565 45.703 45.100 0.064 0.000 0.926 63 G HN 0.789 nan 8.290 nan 0.000 0.574 64 E N 0.621 120.905 120.200 0.140 0.000 2.299 64 E HA 0.361 4.711 4.350 -0.000 0.000 0.193 64 E C 1.512 178.283 176.600 0.285 0.000 0.998 64 E CA 0.587 57.107 56.400 0.199 0.000 0.851 64 E CB 0.089 29.974 29.700 0.308 0.000 0.795 64 E HN 0.812 nan 8.360 nan 0.000 0.492 65 A N -0.066 122.946 122.820 0.320 0.000 2.295 65 A HA 0.222 4.542 4.320 -0.000 0.000 0.318 65 A C -0.214 177.540 177.584 0.283 0.000 1.134 65 A CA -0.574 51.699 52.037 0.394 0.000 0.827 65 A CB 0.545 19.754 19.000 0.349 0.000 1.136 65 A HN 0.279 nan 8.150 nan 0.000 0.493 66 W N 1.407 122.769 121.300 0.102 0.000 2.487 66 W HA 0.216 4.876 4.660 -0.000 0.000 0.320 66 W C 0.864 177.450 176.519 0.112 0.000 1.149 66 W CA 2.146 59.530 57.345 0.065 0.000 1.342 66 W CB -0.100 29.355 29.460 -0.008 0.000 1.200 66 W HN 0.665 nan 8.180 nan 0.000 0.464 67 T N -1.180 113.538 114.554 0.273 0.000 3.041 67 T HA 0.494 4.844 4.350 -0.000 0.000 0.321 67 T C 0.068 174.950 174.700 0.304 0.000 1.184 67 T CA -0.158 62.034 62.100 0.153 0.000 1.050 67 T CB 1.220 70.079 68.868 -0.015 0.000 1.159 67 T HN 0.197 nan 8.240 nan 0.000 0.469 68 A N 2.486 125.430 122.820 0.208 0.000 2.235 68 A HA 0.624 4.944 4.320 -0.000 0.000 0.208 68 A C 1.505 179.233 177.584 0.240 0.000 1.172 68 A CA 1.163 53.318 52.037 0.198 0.000 0.786 68 A CB -1.280 17.720 19.000 0.001 0.000 0.804 68 A HN 2.042 nan 8.150 nan 0.000 0.479 69 G N -1.074 107.864 108.800 0.230 0.000 2.482 69 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.214 69 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.214 69 G C 0.071 175.055 174.900 0.139 0.000 1.271 69 G CA -0.201 45.029 45.100 0.216 0.000 0.944 69 G HN 0.499 nan 8.290 nan 0.000 0.568 70 M N 1.287 120.953 119.600 0.110 0.000 2.248 70 M HA 0.216 4.696 4.480 -0.000 0.000 0.345 70 M C -0.086 176.244 176.300 0.051 0.000 1.243 70 M CA 0.036 55.371 55.300 0.058 0.000 1.090 70 M CB 0.337 32.928 32.600 -0.015 0.000 1.683 70 M HN 0.570 nan 8.290 nan 0.000 0.450 71 D N 4.685 125.119 120.400 0.056 0.000 2.422 71 D HA 0.066 4.706 4.640 -0.000 0.000 0.227 71 D C 0.627 176.968 176.300 0.068 0.000 1.190 71 D CA -0.258 53.775 54.000 0.055 0.000 0.905 71 D CB 0.644 41.479 40.800 0.058 0.000 1.034 71 D HN 0.486 nan 8.370 nan 0.000 0.507 72 L N 4.401 125.657 121.223 0.055 0.000 2.056 72 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 72 L C 2.243 179.243 176.870 0.216 0.000 1.078 72 L CA 1.489 56.375 54.840 0.077 0.000 0.749 72 L CB -0.762 41.358 42.059 0.102 0.000 0.901 72 L HN 0.418 nan 8.230 nan 0.000 0.433 73 K N -0.553 119.952 120.400 0.175 0.000 2.000 73 K HA -0.231 4.089 4.320 -0.000 0.000 0.218 73 K C 1.962 178.666 176.600 0.173 0.000 1.053 73 K CA 1.918 58.309 56.287 0.173 0.000 0.946 73 K CB -0.039 32.509 32.500 0.081 0.000 0.723 73 K HN 0.252 nan 8.250 nan 0.000 0.446 74 E N -0.352 119.920 120.200 0.120 0.000 2.085 74 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 74 E C 1.914 178.576 176.600 0.105 0.000 0.994 74 E CA 1.332 57.789 56.400 0.095 0.000 0.801 74 E CB -0.389 29.355 29.700 0.073 0.000 0.743 74 E HN 0.441 nan 8.360 nan 0.000 0.453 75 Y N 0.572 120.864 120.300 -0.013 0.000 2.089 75 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 75 Y C 2.224 178.083 175.900 -0.069 0.000 1.139 75 Y CA 1.770 59.817 58.100 -0.088 0.000 1.123 75 Y CB -0.759 37.578 38.460 -0.205 0.000 0.980 75 Y HN -0.076 nan 8.280 nan 0.000 0.493 76 F N 0.224 120.267 119.950 0.154 0.000 2.095 76 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 76 F C 2.827 178.600 175.800 -0.046 0.000 1.104 76 F CA 1.732 59.755 58.000 0.039 0.000 1.232 76 F CB -0.523 38.541 39.000 0.106 0.000 0.987 76 F HN -0.031 nan 8.300 nan 0.000 0.475 77 R N 0.831 121.438 120.500 0.178 0.000 2.143 77 R HA -0.267 4.073 4.340 -0.000 0.000 0.239 77 R C 2.097 178.405 176.300 0.012 0.000 1.126 77 R CA 2.509 58.654 56.100 0.075 0.000 0.927 77 R CB -0.507 29.828 30.300 0.058 0.000 0.860 77 R HN 0.360 nan 8.270 nan 0.000 0.433 78 E N -0.543 119.633 120.200 -0.039 0.000 2.110 78 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 78 E C 2.078 178.607 176.600 -0.118 0.000 0.988 78 E CA 1.420 57.772 56.400 -0.079 0.000 0.804 78 E CB -0.013 29.630 29.700 -0.097 0.000 0.745 78 E HN 0.222 nan 8.360 nan 0.000 0.458 79 V N 2.121 121.911 119.914 -0.207 0.000 2.358 79 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 79 V C 1.543 177.614 176.094 -0.039 0.000 1.047 79 V CA 1.952 64.135 62.300 -0.195 0.000 1.035 79 V CB -0.357 31.220 31.823 -0.409 0.000 0.658 79 V HN 0.160 nan 8.190 nan 0.000 0.452 80 D N 0.533 120.951 120.400 0.029 0.000 2.264 80 D HA -0.056 4.584 4.640 -0.000 0.000 0.208 80 D C 1.951 178.257 176.300 0.011 0.000 0.966 80 D CA 1.282 55.306 54.000 0.039 0.000 0.864 80 D CB -0.222 40.610 40.800 0.054 0.000 0.933 80 D HN 0.464 nan 8.370 nan 0.000 0.499 81 A N -0.049 122.770 122.820 -0.003 0.000 2.235 81 A HA 0.438 4.758 4.320 -0.000 0.000 0.208 81 A C 1.194 178.772 177.584 -0.010 0.000 1.172 81 A CA 0.958 52.991 52.037 -0.007 0.000 0.786 81 A CB -0.007 18.987 19.000 -0.010 0.000 0.804 81 A HN 0.265 nan 8.150 nan 0.000 0.479 82 G N -1.029 107.763 108.800 -0.012 0.000 2.749 82 G HA2 0.546 4.506 3.960 -0.000 0.000 0.300 82 G HA3 0.546 4.506 3.960 -0.000 0.000 0.300 82 G C -3.140 171.756 174.900 -0.006 0.000 1.352 82 G CA -0.779 44.314 45.100 -0.012 0.000 0.789 82 G HN 0.040 nan 8.290 nan 0.000 0.509 83 P HA 0.203 nan 4.420 nan 0.000 0.274 83 P C 0.583 177.884 177.300 0.002 0.000 1.256 83 P CA -0.362 62.739 63.100 0.001 0.000 0.795 83 P CB 1.409 33.111 31.700 0.002 0.000 1.038 84 E N 0.621 120.827 120.200 0.010 0.000 2.097 84 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 84 E C 1.557 178.164 176.600 0.012 0.000 1.000 84 E CA 1.257 57.667 56.400 0.017 0.000 0.804 84 E CB -0.289 29.425 29.700 0.023 0.000 0.740 84 E HN 0.385 nan 8.360 nan 0.000 0.454 85 I N 0.961 121.537 120.570 0.010 0.000 2.567 85 I HA -0.227 3.943 4.170 -0.000 0.000 0.257 85 I C 2.265 178.384 176.117 0.002 0.000 1.184 85 I CA 0.483 61.788 61.300 0.009 0.000 1.451 85 I CB -0.278 37.727 38.000 0.009 0.000 1.089 85 I HN 0.146 nan 8.210 nan 0.000 0.441 86 L N 0.299 121.517 121.223 -0.009 0.000 2.083 86 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 86 L C 2.431 179.280 176.870 -0.035 0.000 1.083 86 L CA 1.938 56.763 54.840 -0.025 0.000 0.752 86 L CB -1.022 41.012 42.059 -0.042 0.000 0.899 86 L HN 0.427 nan 8.230 nan 0.000 0.433 87 Q N -0.964 118.817 119.800 -0.031 0.000 2.135 87 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 87 Q C 1.940 177.962 176.000 0.037 0.000 0.981 87 Q CA 1.651 57.446 55.803 -0.013 0.000 0.856 87 Q CB 0.051 28.806 28.738 0.027 0.000 0.902 87 Q HN 0.514 nan 8.270 nan 0.000 0.425 88 E N 0.633 120.852 120.200 0.032 0.000 2.085 88 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 88 E C 1.740 178.360 176.600 0.035 0.000 0.994 88 E CA 1.199 57.623 56.400 0.039 0.000 0.801 88 E CB -0.175 29.543 29.700 0.030 0.000 0.743 88 E HN 0.358 nan 8.360 nan 0.000 0.453 89 K N 0.598 121.010 120.400 0.021 0.000 2.057 89 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 89 K C 2.290 178.907 176.600 0.028 0.000 1.050 89 K CA 0.855 57.153 56.287 0.018 0.000 0.935 89 K CB -0.115 32.389 32.500 0.007 0.000 0.715 89 K HN 0.019 nan 8.250 nan 0.000 0.439 90 I N 0.758 121.344 120.570 0.027 0.000 2.252 90 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 90 I C 2.449 178.634 176.117 0.113 0.000 1.102 90 I CA 1.168 62.500 61.300 0.054 0.000 1.385 90 I CB -0.130 37.865 38.000 -0.008 0.000 1.064 90 I HN 0.157 nan 8.210 nan 0.000 0.414 91 R N 0.123 120.698 120.500 0.125 0.000 2.081 91 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 91 R C 2.439 178.781 176.300 0.070 0.000 1.131 91 R CA 1.160 57.332 56.100 0.120 0.000 0.960 91 R CB -0.391 29.981 30.300 0.120 0.000 0.856 91 R HN 0.278 nan 8.270 nan 0.000 0.436 92 R N 1.464 121.991 120.500 0.045 0.000 2.083 92 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 92 R C 1.765 178.054 176.300 -0.018 0.000 1.137 92 R CA 1.936 58.038 56.100 0.002 0.000 0.951 92 R CB -0.055 30.245 30.300 0.001 0.000 0.851 92 R HN 0.302 nan 8.270 nan 0.000 0.434 93 E N -0.220 119.995 120.200 0.025 0.000 2.085 93 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 93 E C 1.955 178.609 176.600 0.090 0.000 0.994 93 E CA 1.292 57.725 56.400 0.055 0.000 0.801 93 E CB -0.139 29.606 29.700 0.076 0.000 0.743 93 E HN 0.479 nan 8.360 nan 0.000 0.453 94 A N 0.875 123.740 122.820 0.075 0.000 1.858 94 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 94 A C 2.357 179.838 177.584 -0.172 0.000 1.190 94 A CA 1.812 53.869 52.037 0.033 0.000 0.617 94 A CB -0.601 18.436 19.000 0.062 0.000 0.827 94 A HN 0.140 nan 8.150 nan 0.000 0.443 95 S N -0.789 114.818 115.700 -0.154 0.000 2.399 95 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 95 S C 2.104 176.258 174.600 -0.742 0.000 1.022 95 S CA 1.561 59.488 58.200 -0.456 0.000 0.983 95 S CB -0.268 62.739 63.200 -0.321 0.000 0.803 95 S HN 0.659 nan 8.310 nan 0.000 0.480 96 Q N 1.091 120.665 119.800 -0.377 0.000 2.084 96 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 96 Q C 1.888 177.781 176.000 -0.178 0.000 0.978 96 Q CA 1.893 57.528 55.803 -0.279 0.000 0.844 96 Q CB -0.353 28.326 28.738 -0.099 0.000 0.898 96 Q HN 0.864 nan 8.270 nan 0.000 0.426 97 W N -0.691 120.486 121.300 -0.204 0.000 2.630 97 W HA 0.090 4.750 4.660 -0.000 0.000 0.271 97 W C 1.201 177.645 176.519 -0.125 0.000 1.244 97 W CA 0.406 57.658 57.345 -0.155 0.000 1.353 97 W CB -0.356 29.022 29.460 -0.137 0.000 1.080 97 W HN 0.160 nan 8.180 nan 0.000 0.594 98 Q N 0.030 119.252 119.800 -0.962 0.000 2.167 98 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 98 Q C 1.848 177.715 176.000 -0.222 0.000 0.970 98 Q CA 2.693 57.912 55.803 -0.974 0.000 0.855 98 Q CB -0.253 28.019 28.738 -0.776 0.000 0.911 98 Q HN 0.652 nan 8.270 nan 0.000 0.438 99 W N -2.802 118.366 121.300 -0.219 0.000 2.948 99 W HA 0.281 4.941 4.660 -0.000 0.000 0.171 99 W C 1.020 177.519 176.519 -0.034 0.000 0.925 99 W CA -0.306 56.982 57.345 -0.096 0.000 1.263 99 W CB -0.194 29.214 29.460 -0.087 0.000 0.657 99 W HN -0.168 nan 8.180 nan 0.000 0.809 100 K N 1.649 121.581 120.400 -0.781 0.000 2.032 100 K HA -0.047 4.273 4.320 -0.000 0.000 0.209 100 K C 2.151 178.665 176.600 -0.144 0.000 1.048 100 K CA 2.267 58.239 56.287 -0.526 0.000 0.927 100 K CB -0.203 31.870 32.500 -0.712 0.000 0.712 100 K HN 0.085 nan 8.250 nan 0.000 0.441 101 L N 0.021 121.188 121.223 -0.093 0.000 2.162 101 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 101 L C 2.218 179.205 176.870 0.194 0.000 1.086 101 L CA 0.209 55.100 54.840 0.084 0.000 0.778 101 L CB -0.134 41.999 42.059 0.123 0.000 0.928 101 L HN 0.147 nan 8.230 nan 0.000 0.446 102 L N 0.008 121.297 121.223 0.109 0.000 2.131 102 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 102 L C 2.640 179.619 176.870 0.181 0.000 1.087 102 L CA 1.492 56.399 54.840 0.112 0.000 0.767 102 L CB -0.515 41.577 42.059 0.054 0.000 0.917 102 L HN 0.083 nan 8.230 nan 0.000 0.441 103 R N -0.892 119.719 120.500 0.184 0.000 2.092 103 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 103 R C 0.688 177.080 176.300 0.153 0.000 1.119 103 R CA 1.204 57.413 56.100 0.182 0.000 0.970 103 R CB 0.012 30.439 30.300 0.212 0.000 0.864 103 R HN 0.242 nan 8.270 nan 0.000 0.440 104 M N 0.829 120.483 119.600 0.089 0.000 3.076 104 M HA 0.111 4.591 4.480 -0.000 0.000 0.296 104 M C -1.080 175.272 176.300 0.087 0.000 1.185 104 M CA -0.495 54.725 55.300 -0.133 0.000 0.932 104 M CB 0.041 32.410 32.600 -0.386 0.000 1.288 104 M HN 0.041 nan 8.290 nan 0.000 0.536 105 Y N 0.396 120.797 120.300 0.168 0.000 2.480 105 Y HA 0.206 4.756 4.550 -0.000 0.000 0.338 105 Y C 1.478 177.553 175.900 0.292 0.000 1.220 105 Y CA 0.308 58.517 58.100 0.182 0.000 1.430 105 Y CB 1.183 39.725 38.460 0.136 0.000 1.311 105 Y HN 0.527 nan 8.280 nan 0.000 0.575 106 A N 4.974 127.608 122.820 -0.311 0.000 2.015 106 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 106 A C 0.593 178.083 177.584 -0.156 0.000 1.163 106 A CA 1.085 53.009 52.037 -0.188 0.000 0.646 106 A CB -0.251 18.582 19.000 -0.279 0.000 0.806 106 A HN 0.702 nan 8.150 nan 0.000 0.448 107 K N -0.082 120.229 120.400 -0.149 0.000 2.166 107 K HA 0.435 4.755 4.320 -0.000 0.000 0.245 107 K C -2.897 173.836 176.600 0.222 0.000 0.967 107 K CA -2.539 53.790 56.287 0.071 0.000 0.863 107 K CB 1.249 33.823 32.500 0.124 0.000 1.107 107 K HN -0.007 nan 8.250 nan 0.000 0.436 108 P HA 0.007 nan 4.420 nan 0.000 0.271 108 P C -0.857 176.515 177.300 0.119 0.000 1.218 108 P CA -0.183 62.982 63.100 0.107 0.000 0.780 108 P CB 0.660 32.386 31.700 0.043 0.000 0.901 109 T N -0.200 114.412 114.554 0.098 0.000 2.912 109 T HA 0.772 5.122 4.350 -0.000 0.000 0.299 109 T C -0.433 174.291 174.700 0.039 0.000 1.052 109 T CA -0.725 61.411 62.100 0.060 0.000 0.996 109 T CB 0.834 69.741 68.868 0.064 0.000 1.070 109 T HN 0.218 nan 8.240 nan 0.000 0.465 110 I N 1.704 122.285 120.570 0.018 0.000 2.499 110 I HA 0.609 4.779 4.170 -0.000 0.000 0.288 110 I C 0.092 176.242 176.117 0.055 0.000 1.048 110 I CA -1.370 59.938 61.300 0.014 0.000 1.062 110 I CB 2.059 40.047 38.000 -0.021 0.000 1.238 110 I HN 0.959 nan 8.210 nan 0.000 0.426 111 A N 7.270 130.126 122.820 0.059 0.000 2.320 111 A HA 0.630 4.950 4.320 -0.000 0.000 0.287 111 A C -0.340 177.255 177.584 0.020 0.000 1.181 111 A CA -0.299 51.805 52.037 0.111 0.000 0.831 111 A CB 0.578 19.559 19.000 -0.032 0.000 1.102 111 A HN 0.821 nan 8.150 nan 0.000 0.513 112 M N 4.660 124.348 119.600 0.146 0.000 2.060 112 M HA 0.389 4.869 4.480 -0.000 0.000 0.342 112 M C -1.538 174.785 176.300 0.038 0.000 1.031 112 M CA -0.389 54.963 55.300 0.088 0.000 0.981 112 M CB 0.600 33.313 32.600 0.189 0.000 1.376 112 M HN 0.318 nan 8.290 nan 0.000 0.397 113 V N 6.595 126.365 119.914 -0.241 0.000 2.299 113 V HA 0.116 4.236 4.120 -0.000 0.000 0.255 113 V C 1.097 177.087 176.094 -0.173 0.000 1.100 113 V CA -0.442 61.544 62.300 -0.523 0.000 0.938 113 V CB -0.208 31.184 31.823 -0.718 0.000 1.139 113 V HN 0.897 nan 8.190 nan 0.000 0.490 114 N N 3.483 122.208 118.700 0.041 0.000 2.494 114 N HA 0.092 4.832 4.740 -0.000 0.000 0.182 114 N C 0.631 176.108 175.510 -0.055 0.000 1.076 114 N CA 0.950 54.018 53.050 0.030 0.000 0.908 114 N CB 1.288 39.841 38.487 0.111 0.000 0.967 114 N HN 0.629 nan 8.380 nan 0.000 0.449 115 G N -0.492 108.249 108.800 -0.099 0.000 2.474 115 G HA2 0.257 4.217 3.960 -0.000 0.000 0.234 115 G HA3 0.257 4.217 3.960 -0.000 0.000 0.234 115 G C -1.845 172.909 174.900 -0.245 0.000 1.204 115 G CA -1.054 43.894 45.100 -0.253 0.000 0.939 115 G HN 0.169 nan 8.290 nan 0.000 0.491 116 W N -0.130 121.181 121.300 0.018 0.000 2.493 116 W HA 0.364 5.024 4.660 -0.000 0.000 0.337 116 W C 0.594 177.198 176.519 0.142 0.000 1.234 116 W CA 0.271 57.687 57.345 0.119 0.000 1.286 116 W CB 0.184 29.741 29.460 0.162 0.000 1.188 116 W HN 0.442 nan 8.180 nan 0.000 0.564 117 C N 7.081 126.507 119.300 0.210 0.000 2.547 117 C HA 0.628 5.088 4.460 -0.000 0.000 0.327 117 C C -0.955 174.203 174.990 0.279 0.000 1.076 117 C CA -1.212 57.917 59.018 0.186 0.000 1.390 117 C CB -1.376 26.145 27.740 -0.364 0.000 1.918 117 C HN 0.483 nan 8.230 nan 0.000 0.438 118 F N 3.924 124.094 119.950 0.367 0.000 2.561 118 F HA 0.780 5.307 4.527 -0.000 0.000 0.321 118 F C 1.129 177.147 175.800 0.363 0.000 1.065 118 F CA 1.099 59.317 58.000 0.364 0.000 0.934 118 F CB 1.936 41.076 39.000 0.233 0.000 1.215 118 F HN 0.984 nan 8.300 nan 0.000 0.471 119 G N 1.738 110.732 108.800 0.323 0.000 2.629 119 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.313 119 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.313 119 G C 1.354 176.394 174.900 0.233 0.000 1.217 119 G CA 0.373 45.578 45.100 0.175 0.000 0.994 119 G HN 1.384 nan 8.290 nan 0.000 0.549 120 G N 0.800 109.723 108.800 0.204 0.000 2.501 120 G HA2 0.211 4.171 3.960 -0.000 0.000 0.220 120 G HA3 0.211 4.171 3.960 -0.000 0.000 0.220 120 G C 1.777 176.831 174.900 0.257 0.000 1.114 120 G CA 1.809 47.015 45.100 0.177 0.000 0.757 120 G HN 1.770 nan 8.290 nan 0.000 0.559 121 G N 0.366 109.396 108.800 0.383 0.000 2.448 121 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 121 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 121 G C 1.431 176.642 174.900 0.518 0.000 1.127 121 G CA 0.456 45.835 45.100 0.465 0.000 0.766 121 G HN 0.329 nan 8.290 nan 0.000 0.552 122 F N 2.139 122.227 119.950 0.230 0.000 2.154 122 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 122 F C 2.992 178.864 175.800 0.119 0.000 1.087 122 F CA 1.358 59.456 58.000 0.163 0.000 1.274 122 F CB -0.497 38.565 39.000 0.103 0.000 1.009 122 F HN 0.103 nan 8.300 nan 0.000 0.485 123 S N 0.571 116.420 115.700 0.249 0.000 2.345 123 S HA -0.110 4.360 4.470 -0.000 0.000 0.220 123 S C -0.283 174.384 174.600 0.112 0.000 1.031 123 S CA 1.516 59.789 58.200 0.122 0.000 0.996 123 S CB -1.578 61.670 63.200 0.080 0.000 0.882 123 S HN 0.275 nan 8.310 nan 0.000 0.445 124 P HA -0.023 nan 4.420 nan 0.000 0.221 124 P C 1.618 179.082 177.300 0.274 0.000 1.150 124 P CA 0.669 63.818 63.100 0.082 0.000 0.800 124 P CB -0.099 31.560 31.700 -0.069 0.000 0.787 125 L N 0.249 121.676 121.223 0.340 0.000 2.012 125 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 125 L C 2.260 179.150 176.870 0.034 0.000 1.073 125 L CA 2.009 56.921 54.840 0.119 0.000 0.748 125 L CB -1.206 40.761 42.059 -0.153 0.000 0.891 125 L HN -0.207 nan 8.230 nan 0.000 0.431 126 V N -0.481 119.465 119.914 0.054 0.000 2.878 126 V HA 0.004 4.124 4.120 -0.000 0.000 0.250 126 V C 2.676 178.815 176.094 0.075 0.000 1.075 126 V CA 0.981 63.306 62.300 0.042 0.000 1.096 126 V CB -0.672 31.177 31.823 0.042 0.000 0.724 126 V HN 0.562 nan 8.190 nan 0.000 0.467 127 A N -0.979 121.904 122.820 0.104 0.000 1.940 127 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 127 A C 1.454 179.114 177.584 0.128 0.000 1.176 127 A CA 1.092 53.208 52.037 0.131 0.000 0.631 127 A CB -0.828 18.271 19.000 0.166 0.000 0.814 127 A HN 0.546 nan 8.150 nan 0.000 0.446 128 C N 1.197 120.571 119.300 0.122 0.000 2.657 128 C HA 0.098 4.558 4.460 -0.000 0.000 0.420 128 C C 1.452 176.495 174.990 0.088 0.000 1.323 128 C CA -0.292 58.791 59.018 0.109 0.000 1.894 128 C CB -0.276 27.533 27.740 0.115 0.000 2.681 128 C HN 0.605 nan 8.230 nan 0.000 0.613 129 D N 1.122 121.577 120.400 0.091 0.000 2.084 129 D HA -0.037 4.603 4.640 -0.000 0.000 0.194 129 D C 0.500 176.820 176.300 0.033 0.000 0.990 129 D CA 1.476 55.523 54.000 0.079 0.000 0.826 129 D CB 0.092 40.941 40.800 0.082 0.000 0.971 129 D HN 0.501 nan 8.370 nan 0.000 0.453 130 L N -0.935 120.297 121.223 0.015 0.000 2.309 130 L HA 0.693 5.033 4.340 -0.000 0.000 0.261 130 L C -0.767 176.087 176.870 -0.027 0.000 1.021 130 L CA -1.037 53.793 54.840 -0.017 0.000 0.823 130 L CB 2.370 44.415 42.059 -0.024 0.000 1.366 130 L HN -0.146 nan 8.230 nan 0.000 0.423 131 A N 1.881 124.668 122.820 -0.054 0.000 2.520 131 A HA 0.841 5.161 4.320 -0.000 0.000 0.298 131 A C -1.513 176.022 177.584 -0.081 0.000 1.051 131 A CA -0.368 51.618 52.037 -0.084 0.000 0.690 131 A CB 1.687 20.603 19.000 -0.139 0.000 1.281 131 A HN 0.410 nan 8.150 nan 0.000 0.402 132 I N 1.483 122.007 120.570 -0.076 0.000 2.533 132 I HA 0.516 4.686 4.170 -0.000 0.000 0.290 132 I C 0.109 176.187 176.117 -0.066 0.000 1.056 132 I CA -0.504 60.763 61.300 -0.055 0.000 1.057 132 I CB 0.901 38.887 38.000 -0.024 0.000 1.240 132 I HN 0.989 nan 8.210 nan 0.000 0.423 133 C N 2.828 122.102 119.300 -0.043 0.000 2.771 133 C HA 0.964 5.424 4.460 -0.000 0.000 0.333 133 C C 0.490 175.471 174.990 -0.015 0.000 1.267 133 C CA -0.767 58.233 59.018 -0.029 0.000 1.721 133 C CB 1.299 29.098 27.740 0.097 0.000 2.222 133 C HN 0.914 nan 8.230 nan 0.000 0.485 134 A N 1.137 123.937 122.820 -0.034 0.000 2.388 134 A HA 0.396 4.716 4.320 -0.000 0.000 0.257 134 A C 0.943 178.517 177.584 -0.017 0.000 1.095 134 A CA 0.002 52.019 52.037 -0.034 0.000 0.791 134 A CB 0.108 19.070 19.000 -0.064 0.000 1.029 134 A HN 0.941 nan 8.150 nan 0.000 0.489 135 D N 1.390 121.782 120.400 -0.014 0.000 2.190 135 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 135 D C 1.296 177.581 176.300 -0.026 0.000 0.992 135 D CA 1.915 55.912 54.000 -0.005 0.000 0.854 135 D CB 0.064 40.858 40.800 -0.009 0.000 0.936 135 D HN 0.766 nan 8.370 nan 0.000 0.462 136 E N 0.087 120.248 120.200 -0.066 0.000 2.435 136 E HA 0.177 4.527 4.350 -0.000 0.000 0.195 136 E C 0.462 176.931 176.600 -0.217 0.000 1.029 136 E CA 0.041 56.372 56.400 -0.115 0.000 0.865 136 E CB 0.151 29.783 29.700 -0.112 0.000 0.833 136 E HN 0.168 nan 8.360 nan 0.000 0.510 137 A N 0.808 123.499 122.820 -0.215 0.000 2.462 137 A HA 0.268 4.588 4.320 -0.000 0.000 0.243 137 A C 0.176 177.527 177.584 -0.388 0.000 1.076 137 A CA 0.087 51.891 52.037 -0.388 0.000 0.773 137 A CB 0.347 19.108 19.000 -0.399 0.000 1.010 137 A HN 0.021 nan 8.150 nan 0.000 0.493 138 T N 2.513 116.730 114.554 -0.561 0.000 2.797 138 T HA 0.613 4.963 4.350 -0.000 0.000 0.279 138 T C -0.838 173.553 174.700 -0.516 0.000 0.991 138 T CA 0.153 62.054 62.100 -0.332 0.000 0.979 138 T CB 0.333 69.097 68.868 -0.173 0.000 0.943 138 T HN 0.362 nan 8.240 nan 0.000 0.444 139 F N 0.937 120.473 119.950 -0.691 0.000 2.538 139 F HA 0.813 5.340 4.527 -0.000 0.000 0.325 139 F C 0.816 175.818 175.800 -1.330 0.000 1.066 139 F CA -0.554 56.814 58.000 -1.054 0.000 0.946 139 F CB 2.450 40.553 39.000 -1.496 0.000 1.199 139 F HN 0.780 nan 8.300 nan 0.000 0.473 140 G N 1.158 109.325 108.800 -1.055 0.000 2.655 140 G HA2 0.495 4.455 3.960 -0.000 0.000 0.296 140 G HA3 0.495 4.455 3.960 -0.000 0.000 0.296 140 G C -2.102 172.572 174.900 -0.377 0.000 1.485 140 G CA -0.870 43.821 45.100 -0.681 0.000 0.869 140 G HN 0.576 nan 8.290 nan 0.000 0.540 141 L N 2.160 123.266 121.223 -0.195 0.000 2.504 141 L HA 0.257 4.597 4.340 -0.000 0.000 0.249 141 L C 1.402 178.206 176.870 -0.109 0.000 1.120 141 L CA -0.519 54.189 54.840 -0.219 0.000 0.997 141 L CB 1.179 43.053 42.059 -0.308 0.000 1.349 141 L HN 0.514 nan 8.230 nan 0.000 0.439 142 S N 0.093 115.778 115.700 -0.026 0.000 2.595 142 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 142 S C 1.589 175.910 174.600 -0.465 0.000 0.974 142 S CA 0.625 58.672 58.200 -0.256 0.000 0.942 142 S CB -0.018 63.118 63.200 -0.106 0.000 0.766 142 S HN 0.588 nan 8.310 nan 0.000 0.536 143 E N 1.303 121.392 120.200 -0.186 0.000 2.086 143 E HA -0.197 4.153 4.350 -0.000 0.000 0.200 143 E C 1.833 178.352 176.600 -0.136 0.000 1.012 143 E CA 1.211 57.555 56.400 -0.093 0.000 0.812 143 E CB -0.265 29.407 29.700 -0.047 0.000 0.743 143 E HN 0.443 nan 8.360 nan 0.000 0.453 144 I N 1.009 121.469 120.570 -0.183 0.000 2.394 144 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 144 I C 1.173 177.187 176.117 -0.173 0.000 1.136 144 I CA 1.325 62.540 61.300 -0.143 0.000 1.425 144 I CB -0.120 37.797 38.000 -0.140 0.000 1.079 144 I HN 0.043 nan 8.210 nan 0.000 0.425 145 N N -0.404 118.064 118.700 -0.386 0.000 2.457 145 N HA -0.105 4.635 4.740 -0.000 0.000 0.180 145 N C 0.927 176.366 175.510 -0.118 0.000 1.050 145 N CA 1.025 53.801 53.050 -0.457 0.000 0.906 145 N CB -0.304 37.667 38.487 -0.860 0.000 0.968 145 N HN 0.578 nan 8.380 nan 0.000 0.445 146 W N 0.021 121.333 121.300 0.020 0.000 3.239 146 W HA 0.324 4.984 4.660 -0.000 0.000 0.368 146 W C 0.943 177.475 176.519 0.022 0.000 1.154 146 W CA -0.475 56.883 57.345 0.021 0.000 1.860 146 W CB 0.440 29.915 29.460 0.026 0.000 1.094 146 W HN -0.024 nan 8.180 nan 0.000 0.643 147 G N 2.435 111.354 108.800 0.198 0.000 2.176 147 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 147 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 147 G C -0.209 174.751 174.900 0.100 0.000 1.024 147 G CA 0.455 45.627 45.100 0.121 0.000 0.755 147 G HN 0.437 nan 8.290 nan 0.000 0.507 148 I N -3.068 117.557 120.570 0.091 0.000 2.730 148 I HA 0.790 4.960 4.170 -0.000 0.000 0.298 148 I C -2.448 173.677 176.117 0.012 0.000 1.089 148 I CA -3.274 58.059 61.300 0.056 0.000 1.041 148 I CB 2.441 40.482 38.000 0.068 0.000 1.235 148 I HN -0.100 nan 8.210 nan 0.000 0.423 149 P HA 0.360 nan 4.420 nan 0.000 0.276 149 P C -2.687 174.593 177.300 -0.035 0.000 1.252 149 P CA -1.786 61.297 63.100 -0.028 0.000 0.802 149 P CB -0.479 31.206 31.700 -0.026 0.000 1.035 150 P HA 0.067 nan 4.420 nan 0.000 0.258 150 P C 0.487 177.759 177.300 -0.046 0.000 1.172 150 P CA 0.849 63.913 63.100 -0.061 0.000 0.762 150 P CB -0.214 31.433 31.700 -0.087 0.000 0.764 151 G N 2.553 111.330 108.800 -0.039 0.000 2.511 151 G HA2 0.309 4.269 3.960 -0.000 0.000 0.316 151 G HA3 0.309 4.269 3.960 -0.000 0.000 0.316 151 G C 0.211 175.096 174.900 -0.025 0.000 1.210 151 G CA -0.319 44.758 45.100 -0.038 0.000 0.969 151 G HN 0.672 nan 8.290 nan 0.000 0.492 152 N N -2.047 116.649 118.700 -0.007 0.000 1.175 152 N HA -0.228 4.512 4.740 -0.000 0.000 0.114 152 N C 0.627 176.109 175.510 -0.047 0.000 0.804 152 N CA 1.156 54.224 53.050 0.030 0.000 0.858 152 N CB -0.790 37.743 38.487 0.077 0.000 1.032 152 N HN 0.266 nan 8.380 nan 0.000 0.617 153 L N 1.834 122.996 121.223 -0.102 0.000 2.685 153 L HA 0.141 4.481 4.340 -0.000 0.000 0.233 153 L C 1.976 178.757 176.870 -0.149 0.000 1.173 153 L CA 0.256 54.935 54.840 -0.268 0.000 0.961 153 L CB -0.494 41.143 42.059 -0.705 0.000 1.217 153 L HN 0.347 nan 8.230 nan 0.000 0.478 154 V N -0.220 119.659 119.914 -0.059 0.000 2.282 154 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 154 V C 2.490 178.561 176.094 -0.038 0.000 1.057 154 V CA 2.101 64.395 62.300 -0.009 0.000 1.032 154 V CB -0.440 31.366 31.823 -0.030 0.000 0.645 154 V HN 0.469 nan 8.190 nan 0.000 0.447 155 S N -0.745 114.911 115.700 -0.073 0.000 2.399 155 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 155 S C 2.017 176.577 174.600 -0.066 0.000 1.022 155 S CA 1.628 59.785 58.200 -0.072 0.000 0.983 155 S CB -0.283 62.871 63.200 -0.076 0.000 0.803 155 S HN 0.502 nan 8.310 nan 0.000 0.480 156 K N 2.322 122.663 120.400 -0.099 0.000 2.103 156 K HA 0.176 4.496 4.320 -0.000 0.000 0.204 156 K C 1.973 178.528 176.600 -0.074 0.000 1.052 156 K CA 1.263 57.483 56.287 -0.112 0.000 0.945 156 K CB -0.770 31.612 32.500 -0.197 0.000 0.722 156 K HN 0.206 nan 8.250 nan 0.000 0.443 157 A N 0.733 123.522 122.820 -0.052 0.000 1.883 157 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 157 A C 2.116 179.739 177.584 0.066 0.000 1.186 157 A CA 1.883 53.932 52.037 0.019 0.000 0.624 157 A CB -0.492 18.562 19.000 0.090 0.000 0.822 157 A HN 0.277 nan 8.150 nan 0.000 0.444 158 M N -0.409 119.241 119.600 0.084 0.000 2.067 158 M HA -0.142 4.338 4.480 -0.000 0.000 0.260 158 M C 2.589 178.904 176.300 0.025 0.000 1.069 158 M CA 1.743 57.089 55.300 0.077 0.000 1.117 158 M CB -1.655 30.970 32.600 0.041 0.000 1.334 158 M HN 0.483 nan 8.290 nan 0.000 0.407 159 A N 0.258 123.077 122.820 -0.002 0.000 1.948 159 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 159 A C 1.883 179.469 177.584 0.004 0.000 1.177 159 A CA 2.214 54.249 52.037 -0.004 0.000 0.636 159 A CB -0.835 18.153 19.000 -0.020 0.000 0.815 159 A HN 0.439 nan 8.150 nan 0.000 0.449 160 D N -1.257 119.142 120.400 -0.001 0.000 2.224 160 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 160 D C 2.050 178.365 176.300 0.025 0.000 0.965 160 D CA 1.904 55.908 54.000 0.007 0.000 0.852 160 D CB -0.051 40.751 40.800 0.003 0.000 0.947 160 D HN 0.664 nan 8.370 nan 0.000 0.494 161 T N -3.495 111.072 114.554 0.021 0.000 2.955 161 T HA 0.264 4.614 4.350 -0.000 0.000 0.251 161 T C 0.625 175.321 174.700 -0.006 0.000 1.002 161 T CA -0.275 61.832 62.100 0.011 0.000 0.970 161 T CB 0.573 69.440 68.868 -0.003 0.000 1.091 161 T HN -0.194 nan 8.240 nan 0.000 0.495 162 V N 1.650 121.563 119.914 -0.002 0.000 2.680 162 V HA 0.766 4.886 4.120 -0.000 0.000 0.309 162 V C 0.993 177.088 176.094 0.001 0.000 1.052 162 V CA -1.046 61.242 62.300 -0.020 0.000 0.908 162 V CB 1.477 33.281 31.823 -0.032 0.000 1.001 162 V HN 0.553 nan 8.190 nan 0.000 0.431 163 G N 0.412 109.212 108.800 0.000 0.000 2.630 163 G HA2 0.071 4.031 3.960 -0.000 0.000 0.236 163 G HA3 0.071 4.031 3.960 -0.000 0.000 0.236 163 G C 0.684 175.616 174.900 0.055 0.000 1.248 163 G CA 0.505 45.624 45.100 0.032 0.000 0.844 163 G HN 1.023 nan 8.290 nan 0.000 0.588 164 H N 0.542 119.604 119.070 -0.013 0.000 2.289 164 H HA -0.102 4.454 4.556 -0.000 0.000 0.296 164 H C 2.661 177.985 175.328 -0.008 0.000 1.091 164 H CA 2.165 58.206 56.048 -0.011 0.000 1.274 164 H CB 0.260 30.013 29.762 -0.014 0.000 1.364 164 H HN 0.357 nan 8.280 nan 0.000 0.490 165 R N 0.308 120.853 120.500 0.076 0.000 2.066 165 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 165 R C 2.486 178.767 176.300 -0.031 0.000 1.131 165 R CA 1.592 57.700 56.100 0.013 0.000 0.955 165 R CB -0.627 29.689 30.300 0.026 0.000 0.851 165 R HN 0.606 nan 8.270 nan 0.000 0.432 166 Q N -0.028 119.758 119.800 -0.023 0.000 2.119 166 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 166 Q C 2.177 178.232 176.000 0.091 0.000 0.972 166 Q CA 1.524 57.328 55.803 0.002 0.000 0.847 166 Q CB 0.038 28.781 28.738 0.010 0.000 0.903 166 Q HN 0.218 nan 8.270 nan 0.000 0.433 167 S N 0.760 116.474 115.700 0.023 0.000 2.355 167 S HA -0.083 4.387 4.470 -0.000 0.000 0.222 167 S C 1.900 176.488 174.600 -0.021 0.000 1.031 167 S CA 0.834 59.045 58.200 0.018 0.000 0.993 167 S CB -0.152 63.022 63.200 -0.043 0.000 0.859 167 S HN 0.276 nan 8.310 nan 0.000 0.453 168 L N -0.208 120.951 121.223 -0.107 0.000 2.093 168 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 168 L C 2.286 179.105 176.870 -0.085 0.000 1.085 168 L CA 1.418 56.181 54.840 -0.128 0.000 0.755 168 L CB -0.502 41.442 42.059 -0.191 0.000 0.904 168 L HN 0.362 nan 8.230 nan 0.000 0.435 169 Y N -0.271 119.904 120.300 -0.209 0.000 2.097 169 Y HA -0.360 4.190 4.550 -0.000 0.000 0.282 169 Y C 2.443 178.139 175.900 -0.341 0.000 1.152 169 Y CA 1.909 59.822 58.100 -0.313 0.000 1.136 169 Y CB -0.415 37.767 38.460 -0.464 0.000 0.975 169 Y HN 0.037 nan 8.280 nan 0.000 0.498 170 Y N -0.262 120.070 120.300 0.054 0.000 2.242 170 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 170 Y C 2.396 178.226 175.900 -0.117 0.000 1.137 170 Y CA 1.545 59.634 58.100 -0.019 0.000 1.181 170 Y CB -0.562 37.942 38.460 0.072 0.000 0.989 170 Y HN 0.150 nan 8.280 nan 0.000 0.527 171 I N -0.821 119.747 120.570 -0.004 0.000 2.252 171 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 171 I C 2.137 178.179 176.117 -0.125 0.000 1.102 171 I CA 1.529 62.781 61.300 -0.080 0.000 1.385 171 I CB -0.292 37.655 38.000 -0.087 0.000 1.064 171 I HN 0.237 nan 8.210 nan 0.000 0.414 172 M N -0.272 119.229 119.600 -0.165 0.000 2.236 172 M HA -0.116 4.364 4.480 -0.000 0.000 0.266 172 M C 2.328 178.498 176.300 -0.217 0.000 1.070 172 M CA 2.009 57.203 55.300 -0.176 0.000 1.137 172 M CB -0.408 32.090 32.600 -0.171 0.000 1.378 172 M HN 0.371 nan 8.290 nan 0.000 0.426 173 T N -3.445 110.915 114.554 -0.323 0.000 3.044 173 T HA 0.244 4.594 4.350 -0.000 0.000 0.255 173 T C 1.577 176.150 174.700 -0.211 0.000 1.073 173 T CA 0.719 62.617 62.100 -0.337 0.000 1.125 173 T CB -0.130 68.372 68.868 -0.610 0.000 0.908 173 T HN 0.552 nan 8.240 nan 0.000 0.480 174 G N 1.832 110.540 108.800 -0.153 0.000 2.160 174 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.251 174 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.251 174 G C -0.066 174.852 174.900 0.031 0.000 1.008 174 G CA 0.257 45.308 45.100 -0.082 0.000 0.724 174 G HN 0.688 nan 8.290 nan 0.000 0.514 175 K N 1.212 121.673 120.400 0.102 0.000 2.326 175 K HA 0.449 4.769 4.320 -0.000 0.000 0.275 175 K C 1.250 178.101 176.600 0.419 0.000 1.018 175 K CA 0.443 56.875 56.287 0.241 0.000 0.962 175 K CB 0.574 33.224 32.500 0.251 0.000 0.953 175 K HN 0.376 nan 8.250 nan 0.000 0.475 176 T N -0.240 114.510 114.554 0.327 0.000 2.882 176 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 176 T C -0.212 174.689 174.700 0.335 0.000 1.014 176 T CA -0.718 61.522 62.100 0.234 0.000 1.049 176 T CB 0.209 69.224 68.868 0.246 0.000 1.001 176 T HN 0.443 nan 8.240 nan 0.000 0.525 177 F N -1.724 118.272 119.950 0.077 0.000 2.631 177 F HA 0.809 5.336 4.527 -0.000 0.000 0.308 177 F C 0.080 175.946 175.800 0.111 0.000 1.097 177 F CA -1.483 56.540 58.000 0.038 0.000 0.952 177 F CB 0.835 39.719 39.000 -0.194 0.000 1.307 177 F HN 0.903 nan 8.300 nan 0.000 0.450 178 G N 0.165 109.103 108.800 0.229 0.000 2.557 178 G HA2 0.423 4.383 3.960 -0.000 0.000 0.292 178 G HA3 0.423 4.383 3.960 -0.000 0.000 0.292 178 G C 0.724 175.762 174.900 0.231 0.000 1.237 178 G CA -0.526 44.678 45.100 0.173 0.000 0.978 178 G HN 1.149 nan 8.290 nan 0.000 0.498 179 G N -1.037 107.884 108.800 0.202 0.000 2.421 179 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 179 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 179 G C 1.634 176.560 174.900 0.043 0.000 1.171 179 G CA 0.947 46.159 45.100 0.187 0.000 0.775 179 G HN 0.458 nan 8.290 nan 0.000 0.543 180 Q N 0.185 120.006 119.800 0.035 0.000 2.084 180 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 180 Q C 2.448 178.437 176.000 -0.018 0.000 0.978 180 Q CA 1.554 57.358 55.803 0.002 0.000 0.844 180 Q CB -0.277 28.466 28.738 0.008 0.000 0.898 180 Q HN 0.579 nan 8.270 nan 0.000 0.426 181 K N 0.432 120.841 120.400 0.014 0.000 2.097 181 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 181 K C 1.967 178.490 176.600 -0.129 0.000 1.050 181 K CA 1.105 57.378 56.287 -0.024 0.000 0.938 181 K CB -0.133 32.398 32.500 0.051 0.000 0.718 181 K HN 0.134 nan 8.250 nan 0.000 0.442 182 A N 0.821 123.570 122.820 -0.117 0.000 1.902 182 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 182 A C 2.344 179.764 177.584 -0.273 0.000 1.181 182 A CA 1.881 53.721 52.037 -0.330 0.000 0.623 182 A CB -0.938 17.539 19.000 -0.871 0.000 0.818 182 A HN 0.464 nan 8.150 nan 0.000 0.443 183 A N -0.529 122.182 122.820 -0.181 0.000 1.898 183 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 183 A C 2.080 179.594 177.584 -0.116 0.000 1.181 183 A CA 1.687 53.644 52.037 -0.133 0.000 0.620 183 A CB -0.522 18.425 19.000 -0.087 0.000 0.819 183 A HN 0.591 nan 8.150 nan 0.000 0.442 184 E N -0.203 119.934 120.200 -0.105 0.000 2.118 184 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 184 E C 1.930 178.465 176.600 -0.108 0.000 0.992 184 E CA 1.563 57.909 56.400 -0.091 0.000 0.804 184 E CB -0.217 29.437 29.700 -0.077 0.000 0.741 184 E HN 0.683 nan 8.360 nan 0.000 0.458 185 M N -1.140 118.366 119.600 -0.156 0.000 2.394 185 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 185 M C 1.484 177.705 176.300 -0.132 0.000 1.073 185 M CA 1.208 56.406 55.300 -0.170 0.000 1.111 185 M CB 0.307 32.729 32.600 -0.298 0.000 1.401 185 M HN 0.358 nan 8.290 nan 0.000 0.448 186 G N 0.110 108.832 108.800 -0.130 0.000 2.157 186 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.239 186 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.239 186 G C 0.680 175.512 174.900 -0.113 0.000 0.982 186 G CA 0.108 45.148 45.100 -0.099 0.000 0.650 186 G HN 0.437 nan 8.290 nan 0.000 0.527 187 L N 0.053 121.176 121.223 -0.167 0.000 2.141 187 L HA 0.254 4.594 4.340 -0.000 0.000 0.209 187 L C 1.526 178.279 176.870 -0.195 0.000 1.094 187 L CA 2.207 56.938 54.840 -0.182 0.000 0.763 187 L CB -0.107 41.791 42.059 -0.270 0.000 0.908 187 L HN 0.586 nan 8.230 nan 0.000 0.437 188 V N -5.023 114.770 119.914 -0.202 0.000 3.141 188 V HA 0.370 4.490 4.120 -0.000 0.000 0.312 188 V C 0.451 176.474 176.094 -0.118 0.000 1.157 188 V CA -0.831 61.371 62.300 -0.164 0.000 1.041 188 V CB 1.546 33.263 31.823 -0.178 0.000 1.071 188 V HN 0.032 nan 8.190 nan 0.000 0.441 189 N N 0.205 118.849 118.700 -0.094 0.000 2.207 189 N HA 0.139 4.879 4.740 -0.000 0.000 0.182 189 N C 0.273 175.742 175.510 -0.068 0.000 1.020 189 N CA 1.330 54.335 53.050 -0.075 0.000 0.858 189 N CB 0.224 38.673 38.487 -0.064 0.000 0.991 189 N HN 0.888 nan 8.380 nan 0.000 0.427 190 E N -1.009 119.152 120.200 -0.065 0.000 2.390 190 E HA 0.375 4.725 4.350 -0.000 0.000 0.280 190 E C -1.801 174.772 176.600 -0.045 0.000 0.992 190 E CA -0.521 55.849 56.400 -0.050 0.000 0.790 190 E CB 1.644 31.322 29.700 -0.038 0.000 1.248 190 E HN -0.088 nan 8.360 nan 0.000 0.447 191 S N 2.022 117.701 115.700 -0.035 0.000 2.502 191 S HA 0.726 5.196 4.470 -0.000 0.000 0.304 191 S C -1.136 173.456 174.600 -0.014 0.000 1.097 191 S CA -0.424 57.764 58.200 -0.019 0.000 1.045 191 S CB 1.127 64.319 63.200 -0.013 0.000 1.019 191 S HN 0.534 nan 8.310 nan 0.000 0.481 192 V N 2.245 122.153 119.914 -0.010 0.000 3.078 192 V HA 0.794 4.914 4.120 -0.000 0.000 0.311 192 V C -3.079 173.011 176.094 -0.008 0.000 1.138 192 V CA -2.849 59.446 62.300 -0.008 0.000 1.007 192 V CB 1.198 33.018 31.823 -0.004 0.000 1.045 192 V HN 0.627 nan 8.190 nan 0.000 0.432 193 P HA 0.131 nan 4.420 nan 0.000 0.267 193 P C 0.752 178.046 177.300 -0.010 0.000 1.200 193 P CA -0.062 63.033 63.100 -0.010 0.000 0.772 193 P CB 0.575 32.271 31.700 -0.007 0.000 0.855 194 L N 4.293 125.506 121.223 -0.017 0.000 2.043 194 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 194 L C 2.091 178.959 176.870 -0.004 0.000 1.075 194 L CA 2.441 57.272 54.840 -0.015 0.000 0.752 194 L CB -1.522 40.521 42.059 -0.026 0.000 0.891 194 L HN 0.438 nan 8.230 nan 0.000 0.432 195 A N -1.455 121.363 122.820 -0.005 0.000 2.024 195 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 195 A C 2.123 179.709 177.584 0.003 0.000 1.164 195 A CA 1.999 54.035 52.037 -0.001 0.000 0.643 195 A CB -0.446 18.552 19.000 -0.002 0.000 0.806 195 A HN 0.680 nan 8.150 nan 0.000 0.451 196 Q N -1.570 118.233 119.800 0.005 0.000 2.282 196 Q HA 0.248 4.588 4.340 -0.000 0.000 0.206 196 Q C 1.597 177.608 176.000 0.018 0.000 0.878 196 Q CA -0.125 55.684 55.803 0.010 0.000 0.944 196 Q CB 0.198 28.940 28.738 0.007 0.000 1.100 196 Q HN 0.524 nan 8.270 nan 0.000 0.509 197 L N 1.160 122.395 121.223 0.019 0.000 1.990 197 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 197 L C 2.200 179.105 176.870 0.059 0.000 1.072 197 L CA 2.021 56.880 54.840 0.030 0.000 0.755 197 L CB -0.352 41.723 42.059 0.026 0.000 0.889 197 L HN 0.127 nan 8.230 nan 0.000 0.432 198 R N -0.498 120.042 120.500 0.065 0.000 2.096 198 R HA -0.223 4.117 4.340 -0.000 0.000 0.235 198 R C 2.310 178.673 176.300 0.105 0.000 1.127 198 R CA 1.716 57.879 56.100 0.105 0.000 0.968 198 R CB -0.320 30.010 30.300 0.049 0.000 0.861 198 R HN 0.748 nan 8.270 nan 0.000 0.440 199 E N -0.215 120.023 120.200 0.062 0.000 2.106 199 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 199 E C 1.689 178.320 176.600 0.051 0.000 0.984 199 E CA 1.359 57.791 56.400 0.053 0.000 0.806 199 E CB 0.017 29.736 29.700 0.032 0.000 0.750 199 E HN 0.209 nan 8.360 nan 0.000 0.458 200 V N 1.197 121.137 119.914 0.043 0.000 2.453 200 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 200 V C 2.325 178.440 176.094 0.036 0.000 1.048 200 V CA 2.015 64.333 62.300 0.030 0.000 1.049 200 V CB -0.471 31.363 31.823 0.017 0.000 0.672 200 V HN 0.399 nan 8.190 nan 0.000 0.457 201 T N 0.271 114.860 114.554 0.058 0.000 2.737 201 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 201 T C 1.856 176.591 174.700 0.057 0.000 1.038 201 T CA 1.564 63.699 62.100 0.058 0.000 1.144 201 T CB -0.228 68.701 68.868 0.101 0.000 0.866 201 T HN 0.310 nan 8.240 nan 0.000 0.434 202 I N 0.968 121.602 120.570 0.106 0.000 2.286 202 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 202 I C 2.620 178.768 176.117 0.052 0.000 1.115 202 I CA 1.336 62.697 61.300 0.102 0.000 1.392 202 I CB -0.338 37.757 38.000 0.159 0.000 1.065 202 I HN 0.335 nan 8.210 nan 0.000 0.418 203 E N 0.400 120.625 120.200 0.042 0.000 2.058 203 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 203 E C 2.111 178.718 176.600 0.011 0.000 0.997 203 E CA 1.304 57.719 56.400 0.024 0.000 0.801 203 E CB -0.221 29.490 29.700 0.019 0.000 0.746 203 E HN 0.286 nan 8.360 nan 0.000 0.450 204 L N 1.191 122.417 121.223 0.006 0.000 1.989 204 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 204 L C 2.266 179.129 176.870 -0.011 0.000 1.071 204 L CA 2.221 57.058 54.840 -0.006 0.000 0.749 204 L CB -0.828 41.225 42.059 -0.010 0.000 0.890 204 L HN 0.059 nan 8.230 nan 0.000 0.431 205 A N -0.498 122.313 122.820 -0.015 0.000 1.917 205 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 205 A C 2.446 180.022 177.584 -0.013 0.000 1.182 205 A CA 2.031 54.051 52.037 -0.029 0.000 0.633 205 A CB -0.619 18.343 19.000 -0.064 0.000 0.819 205 A HN 0.538 nan 8.150 nan 0.000 0.448 206 R N -1.018 119.483 120.500 0.001 0.000 2.092 206 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 206 R C 2.210 178.511 176.300 0.001 0.000 1.119 206 R CA 1.465 57.569 56.100 0.006 0.000 0.970 206 R CB -0.498 29.812 30.300 0.016 0.000 0.864 206 R HN 0.744 nan 8.270 nan 0.000 0.440 207 N N 0.904 119.603 118.700 -0.003 0.000 2.069 207 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 207 N C 1.760 177.264 175.510 -0.011 0.000 1.031 207 N CA 1.183 54.228 53.050 -0.007 0.000 0.852 207 N CB -0.092 38.388 38.487 -0.011 0.000 1.018 207 N HN 0.102 nan 8.380 nan 0.000 0.423 208 L N 0.077 121.293 121.223 -0.012 0.000 2.083 208 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 208 L C 2.157 179.021 176.870 -0.010 0.000 1.083 208 L CA 0.689 55.521 54.840 -0.013 0.000 0.752 208 L CB -0.469 41.582 42.059 -0.013 0.000 0.899 208 L HN 0.296 nan 8.230 nan 0.000 0.433 209 L N -0.324 120.895 121.223 -0.007 0.000 2.191 209 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 209 L C 2.482 179.350 176.870 -0.003 0.000 1.103 209 L CA 1.010 55.848 54.840 -0.003 0.000 0.769 209 L CB -0.416 41.644 42.059 0.002 0.000 0.908 209 L HN 0.333 nan 8.230 nan 0.000 0.438 210 E N -0.081 120.117 120.200 -0.004 0.000 2.118 210 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 210 E C 0.457 177.052 176.600 -0.008 0.000 0.992 210 E CA 0.732 57.129 56.400 -0.005 0.000 0.804 210 E CB 0.130 29.827 29.700 -0.006 0.000 0.741 210 E HN 0.302 nan 8.360 nan 0.000 0.458 211 K N 1.706 122.099 120.400 -0.012 0.000 2.219 211 K HA 0.061 4.381 4.320 -0.000 0.000 0.258 211 K C 0.221 176.811 176.600 -0.017 0.000 1.008 211 K CA -0.457 55.820 56.287 -0.016 0.000 0.928 211 K CB 0.103 32.591 32.500 -0.021 0.000 0.983 211 K HN -0.057 nan 8.250 nan 0.000 0.484 212 N N 2.604 121.292 118.700 -0.019 0.000 2.440 212 N HA -0.008 4.732 4.740 -0.000 0.000 0.265 212 N C -1.819 173.674 175.510 -0.029 0.000 1.239 212 N CA -1.279 51.758 53.050 -0.021 0.000 0.909 212 N CB 0.663 39.138 38.487 -0.021 0.000 1.066 212 N HN 0.141 nan 8.380 nan 0.000 0.474 213 P HA -0.155 nan 4.420 nan 0.000 0.215 213 P C 1.468 178.734 177.300 -0.057 0.000 1.157 213 P CA 0.829 63.906 63.100 -0.038 0.000 0.874 213 P CB 0.327 32.008 31.700 -0.031 0.000 0.790 214 V N -0.609 119.275 119.914 -0.051 0.000 2.407 214 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 214 V C 2.486 178.538 176.094 -0.069 0.000 1.055 214 V CA 1.616 63.880 62.300 -0.060 0.000 1.049 214 V CB -1.037 30.761 31.823 -0.041 0.000 0.662 214 V HN -0.039 nan 8.190 nan 0.000 0.455 215 V N -0.590 119.292 119.914 -0.054 0.000 2.358 215 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 215 V C 2.277 178.332 176.094 -0.064 0.000 1.047 215 V CA 1.797 64.066 62.300 -0.051 0.000 1.035 215 V CB -0.451 31.350 31.823 -0.036 0.000 0.658 215 V HN 0.446 nan 8.190 nan 0.000 0.452 216 L N -0.172 121.013 121.223 -0.064 0.000 2.083 216 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 216 L C 2.810 179.612 176.870 -0.114 0.000 1.083 216 L CA 1.788 56.588 54.840 -0.068 0.000 0.752 216 L CB -0.358 41.670 42.059 -0.051 0.000 0.899 216 L HN 0.310 nan 8.230 nan 0.000 0.433 217 R N -0.273 120.124 120.500 -0.172 0.000 2.073 217 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 217 R C 2.247 178.304 176.300 -0.404 0.000 1.134 217 R CA 1.515 57.392 56.100 -0.371 0.000 0.952 217 R CB -0.269 29.831 30.300 -0.333 0.000 0.850 217 R HN 0.411 nan 8.270 nan 0.000 0.433 218 A N 0.802 123.505 122.820 -0.194 0.000 1.883 218 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 218 A C 2.364 179.922 177.584 -0.043 0.000 1.186 218 A CA 1.919 53.898 52.037 -0.097 0.000 0.624 218 A CB -0.835 18.121 19.000 -0.073 0.000 0.822 218 A HN 0.563 nan 8.150 nan 0.000 0.444 219 A N -0.555 122.239 122.820 -0.045 0.000 1.858 219 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 219 A C 2.134 179.762 177.584 0.073 0.000 1.190 219 A CA 2.047 54.086 52.037 0.003 0.000 0.617 219 A CB -0.504 18.484 19.000 -0.020 0.000 0.827 219 A HN 0.517 nan 8.150 nan 0.000 0.443 220 K N -1.105 119.323 120.400 0.047 0.000 1.991 220 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 220 K C 1.988 178.765 176.600 0.293 0.000 1.049 220 K CA 2.049 58.419 56.287 0.138 0.000 0.932 220 K CB -0.364 32.185 32.500 0.082 0.000 0.717 220 K HN 0.775 nan 8.250 nan 0.000 0.441 221 H N -1.566 117.583 119.070 0.132 0.000 2.326 221 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 221 H C 2.175 177.616 175.328 0.189 0.000 1.081 221 H CA 0.517 56.653 56.048 0.146 0.000 1.334 221 H CB -0.151 29.686 29.762 0.124 0.000 1.385 221 H HN 0.398 nan 8.280 nan 0.000 0.504 222 G N 0.848 109.838 108.800 0.317 0.000 2.529 222 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.219 222 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.219 222 G C 1.581 176.632 174.900 0.252 0.000 1.177 222 G CA 1.100 46.377 45.100 0.296 0.000 0.773 222 G HN 0.396 nan 8.290 nan 0.000 0.573 223 F N 1.447 121.453 119.950 0.093 0.000 2.075 223 F HA 0.004 4.531 4.527 -0.000 0.000 0.297 223 F C 2.810 178.634 175.800 0.040 0.000 1.113 223 F CA 2.058 60.083 58.000 0.041 0.000 1.218 223 F CB -0.085 38.927 39.000 0.020 0.000 0.984 223 F HN 0.026 nan 8.300 nan 0.000 0.472 224 K N -0.143 120.310 120.400 0.088 0.000 2.063 224 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 224 K C 2.238 178.732 176.600 -0.176 0.000 1.048 224 K CA 1.848 58.106 56.287 -0.049 0.000 0.928 224 K CB -0.291 32.276 32.500 0.112 0.000 0.713 224 K HN 0.226 nan 8.250 nan 0.000 0.442 225 R N 1.090 121.526 120.500 -0.105 0.000 2.093 225 R HA -0.106 4.234 4.340 -0.000 0.000 0.224 225 R C 2.574 178.689 176.300 -0.308 0.000 1.101 225 R CA 1.516 57.488 56.100 -0.213 0.000 0.979 225 R CB -0.489 29.657 30.300 -0.256 0.000 0.877 225 R HN 0.469 nan 8.270 nan 0.000 0.441 226 C N 0.461 119.608 119.300 -0.254 0.000 2.410 226 C HA 0.055 4.515 4.460 -0.000 0.000 0.281 226 C C 2.227 177.027 174.990 -0.317 0.000 1.318 226 C CA 0.470 59.332 59.018 -0.259 0.000 1.776 226 C CB -0.947 26.682 27.740 -0.185 0.000 1.942 226 C HN 0.463 nan 8.230 nan 0.000 0.508 227 R N 1.184 121.440 120.500 -0.406 0.000 2.200 227 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 227 R C 2.034 178.213 176.300 -0.202 0.000 1.127 227 R CA 1.860 57.765 56.100 -0.325 0.000 0.989 227 R CB -0.342 29.743 30.300 -0.357 0.000 0.869 227 R HN 0.744 nan 8.270 nan 0.000 0.459 228 E N -0.275 119.803 120.200 -0.203 0.000 2.447 228 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 228 E C -0.308 176.214 176.600 -0.131 0.000 1.028 228 E CA 0.098 56.407 56.400 -0.153 0.000 0.876 228 E CB 0.388 29.990 29.700 -0.164 0.000 0.885 228 E HN -0.013 nan 8.360 nan 0.000 0.500 229 L N 0.976 122.109 121.223 -0.150 0.000 2.330 229 L HA 0.214 4.554 4.340 -0.000 0.000 0.271 229 L C 0.680 177.522 176.870 -0.047 0.000 1.013 229 L CA -0.617 54.156 54.840 -0.111 0.000 0.816 229 L CB 1.525 43.488 42.059 -0.159 0.000 1.287 229 L HN -0.055 nan 8.230 nan 0.000 0.435 230 T N -2.634 111.929 114.554 0.016 0.000 2.726 230 T HA 0.047 4.397 4.350 -0.000 0.000 0.294 230 T C 1.021 175.813 174.700 0.153 0.000 1.013 230 T CA -0.033 62.135 62.100 0.113 0.000 0.996 230 T CB 0.330 69.266 68.868 0.114 0.000 1.016 230 T HN 0.452 nan 8.240 nan 0.000 0.529 231 W N 0.708 122.005 121.300 -0.005 0.000 2.338 231 W HA 0.063 4.723 4.660 -0.000 0.000 0.304 231 W C 2.487 179.020 176.519 0.024 0.000 1.212 231 W CA 1.180 58.530 57.345 0.008 0.000 1.264 231 W CB -0.796 28.669 29.460 0.008 0.000 1.142 231 W HN 0.814 nan 8.180 nan 0.000 0.512 232 E N -0.238 120.106 120.200 0.241 0.000 2.106 232 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 232 E C 2.014 178.686 176.600 0.120 0.000 0.984 232 E CA 1.506 58.000 56.400 0.158 0.000 0.806 232 E CB -0.571 29.200 29.700 0.118 0.000 0.750 232 E HN 0.367 nan 8.360 nan 0.000 0.458 233 Q N 0.169 120.027 119.800 0.096 0.000 2.084 233 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 233 Q C 1.778 177.837 176.000 0.098 0.000 0.978 233 Q CA 1.023 56.871 55.803 0.075 0.000 0.844 233 Q CB -0.079 28.678 28.738 0.032 0.000 0.898 233 Q HN 0.228 nan 8.270 nan 0.000 0.426 234 N N 0.654 119.395 118.700 0.068 0.000 2.309 234 N HA -0.160 4.580 4.740 -0.000 0.000 0.182 234 N C 1.502 177.054 175.510 0.070 0.000 1.018 234 N CA 0.776 53.867 53.050 0.068 0.000 0.876 234 N CB -0.022 38.419 38.487 -0.076 0.000 0.972 234 N HN 0.352 nan 8.380 nan 0.000 0.434 235 E N 0.809 121.063 120.200 0.090 0.000 2.058 235 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 235 E C 1.269 177.991 176.600 0.204 0.000 0.997 235 E CA 1.305 57.786 56.400 0.135 0.000 0.801 235 E CB 0.025 29.835 29.700 0.184 0.000 0.746 235 E HN 0.174 nan 8.360 nan 0.000 0.450 236 D N -0.568 119.937 120.400 0.174 0.000 2.078 236 D HA -0.206 4.434 4.640 -0.000 0.000 0.193 236 D C 1.939 178.335 176.300 0.161 0.000 0.990 236 D CA 1.371 55.471 54.000 0.166 0.000 0.827 236 D CB -0.577 40.304 40.800 0.135 0.000 0.975 236 D HN 0.306 nan 8.370 nan 0.000 0.451 237 Y N 0.830 121.155 120.300 0.042 0.000 2.097 237 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 237 Y C 2.332 178.240 175.900 0.013 0.000 1.152 237 Y CA 1.708 59.821 58.100 0.021 0.000 1.136 237 Y CB -0.360 38.096 38.460 -0.007 0.000 0.975 237 Y HN -0.010 nan 8.280 nan 0.000 0.498 238 L N -1.168 119.973 121.223 -0.138 0.000 2.093 238 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 238 L C 2.163 178.886 176.870 -0.245 0.000 1.085 238 L CA 1.393 56.066 54.840 -0.277 0.000 0.755 238 L CB -0.725 41.217 42.059 -0.195 0.000 0.904 238 L HN 0.308 nan 8.230 nan 0.000 0.435 239 Y N -0.412 119.827 120.300 -0.101 0.000 2.293 239 Y HA -0.213 4.337 4.550 -0.000 0.000 0.291 239 Y C 2.630 178.468 175.900 -0.104 0.000 1.137 239 Y CA 0.647 58.700 58.100 -0.078 0.000 1.202 239 Y CB -0.173 38.265 38.460 -0.036 0.000 0.990 239 Y HN 0.161 nan 8.280 nan 0.000 0.537 240 A N 0.282 123.116 122.820 0.023 0.000 1.902 240 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 240 A C 2.149 179.662 177.584 -0.120 0.000 1.181 240 A CA 1.477 53.487 52.037 -0.045 0.000 0.623 240 A CB -0.307 18.659 19.000 -0.056 0.000 0.818 240 A HN 0.168 nan 8.150 nan 0.000 0.443 241 K N -0.125 120.115 120.400 -0.266 0.000 2.097 241 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 241 K C 1.932 178.462 176.600 -0.115 0.000 1.049 241 K CA 0.789 56.933 56.287 -0.238 0.000 0.933 241 K CB -0.805 31.478 32.500 -0.362 0.000 0.717 241 K HN 0.510 nan 8.250 nan 0.000 0.442 242 L N 1.708 122.882 121.223 -0.082 0.000 2.017 242 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 242 L C 1.254 178.126 176.870 0.003 0.000 1.073 242 L CA 2.053 56.880 54.840 -0.021 0.000 0.745 242 L CB -0.534 41.545 42.059 0.033 0.000 0.894 242 L HN 0.119 nan 8.230 nan 0.000 0.432 243 D N -0.610 119.800 120.400 0.018 0.000 2.144 243 D HA -0.220 4.420 4.640 -0.000 0.000 0.200 243 D C 2.075 178.370 176.300 -0.007 0.000 0.978 243 D CA 1.006 55.013 54.000 0.011 0.000 0.833 243 D CB -0.011 40.797 40.800 0.014 0.000 0.961 243 D HN 0.488 nan 8.370 nan 0.000 0.470 244 Q N 0.509 120.297 119.800 -0.020 0.000 2.084 244 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 244 Q C 2.119 178.107 176.000 -0.020 0.000 0.978 244 Q CA 1.456 57.248 55.803 -0.019 0.000 0.844 244 Q CB -0.061 28.661 28.738 -0.026 0.000 0.898 244 Q HN 0.039 nan 8.270 nan 0.000 0.426 245 S N -0.100 115.583 115.700 -0.028 0.000 2.370 245 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 245 S C 1.885 176.474 174.600 -0.018 0.000 1.033 245 S CA 1.223 59.406 58.200 -0.028 0.000 1.011 245 S CB -0.130 63.049 63.200 -0.034 0.000 0.852 245 S HN 0.416 nan 8.310 nan 0.000 0.457 246 R N 0.048 120.542 120.500 -0.011 0.000 2.120 246 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 246 R C 2.307 178.603 176.300 -0.007 0.000 1.123 246 R CA 1.426 57.522 56.100 -0.007 0.000 0.975 246 R CB -0.528 29.772 30.300 -0.001 0.000 0.866 246 R HN 0.403 nan 8.270 nan 0.000 0.446 247 L N 0.753 121.972 121.223 -0.007 0.000 2.044 247 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 247 L C 1.852 178.718 176.870 -0.007 0.000 1.075 247 L CA 1.581 56.417 54.840 -0.006 0.000 0.747 247 L CB -0.096 41.960 42.059 -0.005 0.000 0.903 247 L HN 0.066 nan 8.230 nan 0.000 0.435 248 L N -0.891 120.326 121.223 -0.010 0.000 2.492 248 L HA 0.081 4.421 4.340 -0.000 0.000 0.223 248 L C 1.187 178.049 176.870 -0.014 0.000 1.132 248 L CA 0.843 55.676 54.840 -0.011 0.000 0.850 248 L CB -0.329 41.722 42.059 -0.013 0.000 0.966 248 L HN 0.583 nan 8.230 nan 0.000 0.454 249 D N -1.527 118.865 120.400 -0.014 0.000 4.721 249 D HA -0.094 4.546 4.640 -0.000 0.000 0.206 249 D C -0.121 176.171 176.300 -0.013 0.000 0.951 249 D CA 0.847 54.840 54.000 -0.012 0.000 1.009 249 D CB -0.355 40.438 40.800 -0.012 0.000 2.145 249 D HN 0.117 nan 8.370 nan 0.000 0.528 250 T N 0.000 114.545 114.554 -0.015 0.000 3.816 250 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 250 T CA 0.000 nan 62.100 nan 0.000 1.349 250 T CB 0.000 nan 68.868 nan 0.000 0.612 250 T HN 0.000 nan 8.240 nan 0.000 0.658