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 1sac_1_E DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLCFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHICVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.297 175.328 -0.051 0.000 0.993 1 H CA 0.000 56.013 56.048 -0.058 0.000 1.023 1 H CB 0.000 29.736 29.762 -0.044 0.000 1.292 2 T N 1.715 116.340 114.554 0.119 0.000 2.861 2 T HA 0.159 4.509 4.350 -0.001 0.000 0.287 2 T C -0.452 174.247 174.700 -0.002 0.000 1.003 2 T CA -0.763 61.386 62.100 0.083 0.000 0.977 2 T CB 2.292 71.227 68.868 0.112 0.000 0.996 2 T HN 0.334 nan 8.240 nan 0.000 0.448 3 D N 2.536 122.929 120.400 -0.010 0.000 2.396 3 D HA 0.244 4.883 4.640 -0.001 0.000 0.225 3 D C -0.091 176.127 176.300 -0.138 0.000 1.121 3 D CA -0.683 53.284 54.000 -0.056 0.000 0.853 3 D CB 0.748 41.556 40.800 0.013 0.000 1.043 3 D HN 0.142 nan 8.370 nan 0.000 0.500 4 L N 2.731 123.766 121.223 -0.314 0.000 2.791 4 L HA 0.215 4.554 4.340 -0.001 0.000 0.239 4 L C 0.426 177.252 176.870 -0.073 0.000 1.203 4 L CA -0.066 54.506 54.840 -0.447 0.000 1.002 4 L CB -0.672 40.578 42.059 -1.347 0.000 1.295 4 L HN 0.242 nan 8.230 nan 0.000 0.504 5 S N 0.585 116.322 115.700 0.061 0.000 2.544 5 S HA 0.337 4.807 4.470 -0.001 0.000 0.290 5 S C 1.387 176.048 174.600 0.101 0.000 1.276 5 S CA 0.608 58.910 58.200 0.169 0.000 1.075 5 S CB 0.124 63.394 63.200 0.118 0.000 0.849 5 S HN 0.680 nan 8.310 nan 0.000 0.494 6 G N 2.127 110.991 108.800 0.107 0.000 2.143 6 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.248 6 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.248 6 G C -0.122 174.790 174.900 0.020 0.000 0.991 6 G CA 0.431 45.546 45.100 0.025 0.000 0.689 6 G HN 0.561 nan 8.290 nan 0.000 0.522 7 K N -1.247 119.209 120.400 0.093 0.000 2.350 7 K HA 0.907 5.227 4.320 -0.001 0.000 0.241 7 K C -0.581 176.122 176.600 0.172 0.000 0.994 7 K CA -0.686 55.639 56.287 0.063 0.000 0.839 7 K CB 2.744 35.223 32.500 -0.036 0.000 1.244 7 K HN 0.472 nan 8.250 nan 0.000 0.443 8 V N 1.659 121.628 119.914 0.092 0.000 3.120 8 V HA 0.509 4.628 4.120 -0.001 0.000 0.303 8 V C -1.699 174.451 176.094 0.093 0.000 1.238 8 V CA -0.834 61.571 62.300 0.175 0.000 1.008 8 V CB 1.520 33.480 31.823 0.227 0.000 1.064 8 V HN 0.554 nan 8.190 nan 0.000 0.434 9 F N 4.237 124.325 119.950 0.230 0.000 2.411 9 F HA 0.579 5.106 4.527 -0.001 0.000 0.355 9 F C 0.220 175.979 175.800 -0.070 0.000 1.117 9 F CA -0.566 57.410 58.000 -0.040 0.000 1.139 9 F CB 1.661 40.610 39.000 -0.085 0.000 1.120 9 F HN 0.268 nan 8.300 nan 0.000 0.493 10 V N 5.649 125.548 119.914 -0.024 0.000 2.384 10 V HA 0.519 4.638 4.120 -0.001 0.000 0.287 10 V C -1.069 174.832 176.094 -0.322 0.000 1.020 10 V CA -0.700 61.578 62.300 -0.036 0.000 0.850 10 V CB 0.746 32.573 31.823 0.006 0.000 0.987 10 V HN 0.475 nan 8.190 nan 0.000 0.436 11 F N 8.376 128.322 119.950 -0.006 0.000 2.377 11 F HA 0.491 5.018 4.527 -0.001 0.000 0.360 11 F C -1.564 174.106 175.800 -0.215 0.000 1.147 11 F CA -2.133 55.800 58.000 -0.112 0.000 1.170 11 F CB 1.167 40.167 39.000 -0.000 0.000 1.339 11 F HN 0.437 nan 8.300 nan 0.000 0.552 12 P HA -0.009 nan 4.420 nan 0.000 0.235 12 P C -0.425 176.823 177.300 -0.087 0.000 1.177 12 P CA 0.631 63.610 63.100 -0.202 0.000 0.785 12 P CB 0.325 31.807 31.700 -0.362 0.000 0.885 13 R N -0.970 119.511 120.500 -0.032 0.000 2.837 13 R HA 0.557 4.896 4.340 -0.001 0.000 0.271 13 R C -0.634 175.677 176.300 0.018 0.000 0.993 13 R CA -0.982 55.138 56.100 0.032 0.000 0.931 13 R CB 1.266 31.652 30.300 0.144 0.000 1.206 13 R HN -0.212 nan 8.270 nan 0.000 0.474 14 E N 1.490 121.691 120.200 0.003 0.000 2.331 14 E HA 0.318 4.667 4.350 -0.001 0.000 0.272 14 E C -0.957 175.663 176.600 0.034 0.000 1.036 14 E CA -0.149 56.248 56.400 -0.005 0.000 0.864 14 E CB 0.861 30.551 29.700 -0.018 0.000 1.035 14 E HN 0.745 nan 8.360 nan 0.000 0.408 15 S N 1.902 117.624 115.700 0.037 0.000 2.669 15 S HA 0.145 4.614 4.470 -0.001 0.000 0.266 15 S C -0.925 173.710 174.600 0.059 0.000 1.149 15 S CA -0.383 57.853 58.200 0.061 0.000 0.842 15 S CB 1.245 64.501 63.200 0.094 0.000 1.160 15 S HN 0.524 nan 8.310 nan 0.000 0.487 16 V N 0.813 120.780 119.914 0.087 0.000 3.078 16 V HA 0.449 4.569 4.120 -0.001 0.000 0.344 16 V C 0.366 176.575 176.094 0.192 0.000 1.409 16 V CA 0.973 63.344 62.300 0.119 0.000 1.146 16 V CB -0.057 31.838 31.823 0.121 0.000 1.126 16 V HN 1.020 nan 8.190 nan 0.000 0.513 17 T N -0.660 113.994 114.554 0.168 0.000 3.176 17 T HA 0.235 4.585 4.350 -0.001 0.000 0.259 17 T C 0.099 174.977 174.700 0.298 0.000 0.978 17 T CA 0.070 62.314 62.100 0.240 0.000 1.050 17 T CB 0.222 69.197 68.868 0.178 0.000 1.136 17 T HN 0.435 nan 8.240 nan 0.000 0.465 18 D N 3.601 124.130 120.400 0.214 0.000 2.417 18 D HA 0.269 4.908 4.640 -0.001 0.000 0.250 18 D C 0.061 176.521 176.300 0.266 0.000 1.166 18 D CA 0.451 54.586 54.000 0.225 0.000 0.881 18 D CB 0.352 41.292 40.800 0.233 0.000 1.164 18 D HN 0.605 nan 8.370 nan 0.000 0.467 19 H N -1.729 117.382 119.070 0.068 0.000 2.967 19 H HA 0.510 5.065 4.556 -0.001 0.000 0.318 19 H C -1.748 173.594 175.328 0.024 0.000 1.375 19 H CA -0.994 55.074 56.048 0.032 0.000 1.132 19 H CB 0.366 29.967 29.762 -0.268 0.000 1.848 19 H HN 0.065 nan 8.280 nan 0.000 0.524 20 V N 2.161 122.082 119.914 0.011 0.000 2.487 20 V HA 0.227 4.346 4.120 -0.001 0.000 0.298 20 V C -0.379 175.695 176.094 -0.034 0.000 1.028 20 V CA -0.957 61.247 62.300 -0.160 0.000 0.860 20 V CB 1.509 33.079 31.823 -0.423 0.000 0.991 20 V HN 0.641 nan 8.190 nan 0.000 0.427 21 N N 4.533 123.225 118.700 -0.013 0.000 2.414 21 N HA 0.396 5.135 4.740 -0.001 0.000 0.256 21 N C -0.861 174.676 175.510 0.045 0.000 1.029 21 N CA -0.527 52.540 53.050 0.028 0.000 0.948 21 N CB 1.689 40.190 38.487 0.023 0.000 1.102 21 N HN 0.329 nan 8.380 nan 0.000 0.496 22 L N 3.364 124.606 121.223 0.033 0.000 2.276 22 L HA 0.465 4.804 4.340 -0.001 0.000 0.286 22 L C 0.442 177.331 176.870 0.031 0.000 1.061 22 L CA -0.346 54.544 54.840 0.083 0.000 0.807 22 L CB 0.418 42.546 42.059 0.115 0.000 1.177 22 L HN 0.366 nan 8.230 nan 0.000 0.429 23 I N 2.297 122.891 120.570 0.040 0.000 2.339 23 I HA 0.362 4.531 4.170 -0.001 0.000 0.290 23 I C 0.226 176.354 176.117 0.019 0.000 0.994 23 I CA -0.187 61.116 61.300 0.005 0.000 1.191 23 I CB 1.757 39.751 38.000 -0.011 0.000 1.343 23 I HN 0.503 nan 8.210 nan 0.000 0.458 24 T N 6.798 121.365 114.554 0.022 0.000 2.879 24 T HA 0.488 4.838 4.350 -0.001 0.000 0.290 24 T C -2.456 172.268 174.700 0.040 0.000 0.993 24 T CA -1.421 60.705 62.100 0.043 0.000 0.975 24 T CB 1.500 70.419 68.868 0.085 0.000 0.981 24 T HN 0.383 nan 8.240 nan 0.000 0.439 25 P HA 0.250 nan 4.420 nan 0.000 0.214 25 P C -0.235 177.101 177.300 0.060 0.000 1.807 25 P CA -0.593 62.533 63.100 0.042 0.000 0.921 25 P CB -0.233 31.487 31.700 0.034 0.000 1.835 26 L N 1.841 123.111 121.223 0.078 0.000 2.678 26 L HA -0.028 4.312 4.340 -0.001 0.000 0.276 26 L C 1.294 178.220 176.870 0.094 0.000 1.142 26 L CA 0.933 55.836 54.840 0.105 0.000 0.961 26 L CB -0.505 41.644 42.059 0.149 0.000 1.291 26 L HN 0.190 nan 8.230 nan 0.000 0.476 27 E N 3.149 123.400 120.200 0.085 0.000 2.162 27 E HA 0.063 4.413 4.350 -0.001 0.000 0.193 27 E C 0.171 176.822 176.600 0.085 0.000 0.953 27 E CA -0.056 56.389 56.400 0.075 0.000 0.849 27 E CB 0.187 29.923 29.700 0.060 0.000 0.810 27 E HN 0.506 nan 8.360 nan 0.000 0.470 28 K N 2.095 122.552 120.400 0.096 0.000 2.258 28 K HA 0.205 4.525 4.320 -0.001 0.000 0.264 28 K C -2.384 174.298 176.600 0.137 0.000 1.007 28 K CA -1.545 54.808 56.287 0.110 0.000 0.941 28 K CB 0.338 32.904 32.500 0.109 0.000 0.966 28 K HN -0.114 nan 8.250 nan 0.000 0.480 29 P HA 0.111 nan 4.420 nan 0.000 0.276 29 P C -0.910 176.500 177.300 0.184 0.000 1.244 29 P CA -0.543 62.672 63.100 0.192 0.000 0.801 29 P CB 0.496 32.346 31.700 0.251 0.000 1.006 30 L N 2.344 123.669 121.223 0.170 0.000 2.312 30 L HA 0.261 4.601 4.340 -0.001 0.000 0.281 30 L C 1.219 178.179 176.870 0.150 0.000 1.070 30 L CA 0.488 55.428 54.840 0.167 0.000 0.805 30 L CB 0.713 42.879 42.059 0.178 0.000 1.174 30 L HN 0.440 nan 8.230 nan 0.000 0.434 31 Q N 1.313 121.135 119.800 0.037 0.000 2.431 31 Q HA 0.259 4.598 4.340 -0.001 0.000 0.244 31 Q C -0.367 175.578 176.000 -0.092 0.000 0.880 31 Q CA 0.245 55.964 55.803 -0.140 0.000 0.954 31 Q CB 0.881 29.383 28.738 -0.393 0.000 1.105 31 Q HN 0.585 nan 8.270 nan 0.000 0.558 32 N N -0.004 118.721 118.700 0.042 0.000 2.229 32 N HA 0.541 5.281 4.740 -0.001 0.000 0.298 32 N C -1.190 174.492 175.510 0.286 0.000 1.114 32 N CA -0.329 52.742 53.050 0.035 0.000 0.776 32 N CB 2.258 40.714 38.487 -0.051 0.000 1.501 32 N HN 0.023 nan 8.380 nan 0.000 0.474 33 F N -1.932 118.088 119.950 0.116 0.000 2.799 33 F HA 0.602 5.128 4.527 -0.001 0.000 0.316 33 F C -1.720 174.168 175.800 0.145 0.000 1.155 33 F CA -0.636 57.456 58.000 0.153 0.000 0.916 33 F CB 1.249 40.346 39.000 0.161 0.000 1.294 33 F HN 0.195 nan 8.300 nan 0.000 0.447 34 T N 3.158 117.980 114.554 0.447 0.000 2.991 34 T HA 0.632 4.981 4.350 -0.001 0.000 0.303 34 T C -2.002 173.070 174.700 0.620 0.000 1.015 34 T CA -0.404 61.909 62.100 0.356 0.000 1.007 34 T CB 1.575 70.560 68.868 0.195 0.000 1.034 34 T HN 0.938 nan 8.240 nan 0.000 0.446 35 L N 3.577 125.080 121.223 0.466 0.000 2.404 35 L HA 0.784 5.123 4.340 -0.001 0.000 0.272 35 L C -1.339 175.700 176.870 0.281 0.000 0.980 35 L CA -0.242 54.787 54.840 0.315 0.000 0.836 35 L CB 0.630 42.741 42.059 0.086 0.000 1.238 35 L HN 0.805 nan 8.230 nan 0.000 0.408 36 C N 5.221 124.729 119.300 0.347 0.000 2.455 36 C HA 0.928 5.387 4.460 -0.001 0.000 0.320 36 C C -0.501 174.612 174.990 0.204 0.000 1.226 36 C CA -0.798 58.315 59.018 0.159 0.000 1.569 36 C CB 0.444 28.384 27.740 0.334 0.000 2.200 36 C HN 0.813 nan 8.230 nan 0.000 0.491 37 F N -0.549 119.330 119.950 -0.119 0.000 2.773 37 F HA 0.740 5.267 4.527 -0.001 0.000 0.314 37 F C -0.906 174.854 175.800 -0.067 0.000 1.160 37 F CA -1.328 56.616 58.000 -0.093 0.000 0.920 37 F CB 0.875 39.821 39.000 -0.090 0.000 1.323 37 F HN 0.392 nan 8.300 nan 0.000 0.457 38 R N 1.192 121.837 120.500 0.242 0.000 2.604 38 R HA 0.915 5.255 4.340 -0.001 0.000 0.287 38 R C -1.126 175.530 176.300 0.593 0.000 0.970 38 R CA -1.066 55.268 56.100 0.390 0.000 0.946 38 R CB 1.908 32.492 30.300 0.473 0.000 1.127 38 R HN 0.981 nan 8.270 nan 0.000 0.473 39 A N 1.933 125.084 122.820 0.551 0.000 2.515 39 A HA 0.534 4.854 4.320 -0.001 0.000 0.298 39 A C -1.997 175.734 177.584 0.246 0.000 1.059 39 A CA -0.558 51.793 52.037 0.522 0.000 0.698 39 A CB 1.659 20.995 19.000 0.560 0.000 1.289 39 A HN 0.634 nan 8.150 nan 0.000 0.404 40 Y N 1.390 121.624 120.300 -0.109 0.000 2.322 40 Y HA 0.686 5.236 4.550 -0.001 0.000 0.324 40 Y C -0.449 175.293 175.900 -0.263 0.000 1.027 40 Y CA -1.043 56.750 58.100 -0.511 0.000 1.179 40 Y CB 1.670 39.223 38.460 -1.512 0.000 1.136 40 Y HN 0.984 nan 8.280 nan 0.000 0.449 41 S N 3.567 119.165 115.700 -0.170 0.000 2.541 41 S HA 0.467 4.937 4.470 -0.001 0.000 0.271 41 S C -1.040 173.380 174.600 -0.300 0.000 1.133 41 S CA -0.579 57.382 58.200 -0.398 0.000 0.876 41 S CB 1.032 63.909 63.200 -0.538 0.000 1.105 41 S HN 0.664 nan 8.310 nan 0.000 0.470 42 D N 2.992 123.187 120.400 -0.341 0.000 2.501 42 D HA 0.213 4.853 4.640 -0.001 0.000 0.226 42 D C 0.110 176.449 176.300 0.064 0.000 1.198 42 D CA -0.399 53.473 54.000 -0.213 0.000 0.830 42 D CB -0.098 40.498 40.800 -0.340 0.000 1.014 42 D HN 0.277 nan 8.370 nan 0.000 0.496 43 L N 1.806 123.008 121.223 -0.035 0.000 2.540 43 L HA 0.067 4.406 4.340 -0.001 0.000 0.276 43 L C 1.609 178.614 176.870 0.225 0.000 1.212 43 L CA 0.498 55.353 54.840 0.025 0.000 0.893 43 L CB 0.423 42.379 42.059 -0.171 0.000 1.138 43 L HN 0.213 nan 8.230 nan 0.000 0.491 44 S N 2.547 118.302 115.700 0.091 0.000 2.517 44 S HA 0.088 4.557 4.470 -0.001 0.000 0.214 44 S C 0.714 175.272 174.600 -0.071 0.000 0.991 44 S CA -0.527 57.594 58.200 -0.131 0.000 0.906 44 S CB 0.067 63.124 63.200 -0.237 0.000 0.789 44 S HN 0.698 nan 8.310 nan 0.000 0.513 45 R N 1.438 121.950 120.500 0.020 0.000 2.649 45 R HA 0.719 5.059 4.340 -0.001 0.000 0.270 45 R C 0.218 176.555 176.300 0.062 0.000 1.105 45 R CA -0.259 55.857 56.100 0.026 0.000 1.193 45 R CB 0.111 30.433 30.300 0.038 0.000 1.120 45 R HN 0.072 nan 8.270 nan 0.000 0.561 46 A N 1.070 123.876 122.820 -0.024 0.000 2.466 46 A HA 0.316 4.635 4.320 -0.001 0.000 0.238 46 A C -0.799 176.728 177.584 -0.096 0.000 1.074 46 A CA 0.001 51.921 52.037 -0.194 0.000 0.774 46 A CB -0.314 18.627 19.000 -0.100 0.000 1.015 46 A HN 0.768 nan 8.150 nan 0.000 0.498 47 Y N -1.003 119.031 120.300 -0.443 0.000 2.592 47 Y HA 0.632 5.181 4.550 -0.001 0.000 0.334 47 Y C -0.238 175.436 175.900 -0.377 0.000 1.136 47 Y CA -0.697 57.247 58.100 -0.261 0.000 1.042 47 Y CB 0.646 39.082 38.460 -0.039 0.000 1.325 47 Y HN 0.620 nan 8.280 nan 0.000 0.457 48 S N 1.672 117.441 115.700 0.115 0.000 2.537 48 S HA 0.402 4.871 4.470 -0.001 0.000 0.275 48 S C 0.012 174.716 174.600 0.173 0.000 1.272 48 S CA -0.466 57.851 58.200 0.196 0.000 1.050 48 S CB 0.667 64.008 63.200 0.234 0.000 0.961 48 S HN 0.689 nan 8.310 nan 0.000 0.496 49 L N 3.775 125.089 121.223 0.151 0.000 2.269 49 L HA 0.556 4.896 4.340 -0.001 0.000 0.200 49 L C 0.001 176.820 176.870 -0.086 0.000 1.069 49 L CA 1.092 55.944 54.840 0.021 0.000 0.804 49 L CB -0.528 41.695 42.059 0.274 0.000 0.987 49 L HN 0.784 nan 8.230 nan 0.000 0.468 50 F N -0.523 119.374 119.950 -0.089 0.000 2.607 50 F HA 0.454 4.981 4.527 -0.001 0.000 0.322 50 F C -0.442 175.384 175.800 0.044 0.000 1.176 50 F CA -0.602 57.344 58.000 -0.089 0.000 0.977 50 F CB 1.580 40.521 39.000 -0.099 0.000 1.242 50 F HN -0.280 nan 8.300 nan 0.000 0.465 51 S N 5.822 121.330 115.700 -0.319 0.000 2.498 51 S HA 0.499 4.968 4.470 -0.001 0.000 0.317 51 S C -1.914 172.516 174.600 -0.284 0.000 1.090 51 S CA -0.286 57.806 58.200 -0.179 0.000 1.089 51 S CB 0.508 63.634 63.200 -0.122 0.000 0.997 51 S HN 0.581 nan 8.310 nan 0.000 0.470 52 Y N 5.401 125.566 120.300 -0.225 0.000 2.363 52 Y HA 0.570 5.120 4.550 -0.001 0.000 0.325 52 Y C -0.858 175.025 175.900 -0.029 0.000 0.984 52 Y CA -0.789 57.219 58.100 -0.153 0.000 1.248 52 Y CB 0.716 39.144 38.460 -0.054 0.000 1.116 52 Y HN 0.632 nan 8.280 nan 0.000 0.470 53 N N 2.159 120.854 118.700 -0.008 0.000 2.292 53 N HA 0.617 5.356 4.740 -0.001 0.000 0.303 53 N C -0.785 174.818 175.510 0.155 0.000 1.140 53 N CA -0.424 52.690 53.050 0.107 0.000 0.788 53 N CB 2.037 40.582 38.487 0.097 0.000 1.361 53 N HN 0.618 nan 8.380 nan 0.000 0.489 54 T N -2.440 112.229 114.554 0.192 0.000 2.888 54 T HA 0.413 4.762 4.350 -0.001 0.000 0.288 54 T C -0.315 174.230 174.700 -0.258 0.000 1.063 54 T CA -0.875 61.267 62.100 0.068 0.000 1.010 54 T CB 0.727 69.631 68.868 0.061 0.000 1.214 54 T HN 0.294 nan 8.240 nan 0.000 0.533 55 Q N 0.464 119.824 119.800 -0.733 0.000 2.339 55 Q HA 0.336 4.675 4.340 -0.001 0.000 0.308 55 Q C 1.490 177.329 176.000 -0.268 0.000 1.097 55 Q CA 1.441 56.820 55.803 -0.705 0.000 1.007 55 Q CB -0.235 28.177 28.738 -0.544 0.000 1.051 55 Q HN 1.232 nan 8.270 nan 0.000 0.381 56 G N 3.429 112.135 108.800 -0.157 0.000 2.189 56 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.267 56 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.267 56 G C -0.049 174.839 174.900 -0.019 0.000 0.975 56 G CA 0.170 45.232 45.100 -0.064 0.000 0.644 56 G HN 0.560 nan 8.290 nan 0.000 0.537 57 R N 0.563 121.061 120.500 -0.003 0.000 2.388 57 R HA 0.423 4.762 4.340 -0.001 0.000 0.314 57 R C -1.210 175.125 176.300 0.057 0.000 0.959 57 R CA -0.872 55.254 56.100 0.043 0.000 0.851 57 R CB 1.363 31.712 30.300 0.081 0.000 1.168 57 R HN 0.196 nan 8.270 nan 0.000 0.472 58 D N 1.954 122.375 120.400 0.035 0.000 2.341 58 D HA 0.026 4.666 4.640 -0.001 0.000 0.245 58 D C 0.020 176.325 176.300 0.009 0.000 1.106 58 D CA 0.312 54.319 54.000 0.013 0.000 0.905 58 D CB 0.630 41.417 40.800 -0.021 0.000 1.202 58 D HN 0.398 nan 8.370 nan 0.000 0.426 59 N N 1.887 120.572 118.700 -0.025 0.000 2.714 59 N HA -0.228 4.511 4.740 -0.001 0.000 0.252 59 N C 0.570 176.118 175.510 0.063 0.000 1.014 59 N CA 0.843 53.855 53.050 -0.062 0.000 0.735 59 N CB -0.861 37.472 38.487 -0.257 0.000 0.924 59 N HN 0.549 nan 8.380 nan 0.000 0.540 60 E N 0.074 120.351 120.200 0.128 0.000 2.077 60 E HA -0.002 4.347 4.350 -0.001 0.000 0.193 60 E C 0.433 177.097 176.600 0.105 0.000 0.989 60 E CA 1.030 57.534 56.400 0.173 0.000 0.800 60 E CB 0.157 30.027 29.700 0.283 0.000 0.746 60 E HN 0.457 nan 8.360 nan 0.000 0.452 61 L N 0.393 121.691 121.223 0.126 0.000 2.541 61 L HA 0.476 4.816 4.340 -0.001 0.000 0.266 61 L C -2.112 174.879 176.870 0.202 0.000 0.966 61 L CA -0.909 53.949 54.840 0.030 0.000 0.871 61 L CB 1.630 43.474 42.059 -0.358 0.000 1.232 61 L HN 0.008 nan 8.230 nan 0.000 0.408 62 L N 6.184 127.566 121.223 0.265 0.000 2.439 62 L HA 0.748 5.087 4.340 -0.001 0.000 0.270 62 L C -1.360 175.788 176.870 0.463 0.000 0.972 62 L CA -0.364 54.661 54.840 0.308 0.000 0.836 62 L CB 2.182 44.300 42.059 0.100 0.000 1.255 62 L HN 0.364 nan 8.230 nan 0.000 0.404 63 V N 5.278 125.492 119.914 0.499 0.000 2.407 63 V HA 0.423 4.542 4.120 -0.001 0.000 0.278 63 V C -0.975 175.432 176.094 0.523 0.000 1.037 63 V CA -0.514 62.119 62.300 0.556 0.000 0.900 63 V CB 0.990 33.168 31.823 0.592 0.000 0.983 63 V HN 0.699 nan 8.190 nan 0.000 0.459 64 Y N 3.935 124.435 120.300 0.333 0.000 2.421 64 Y HA 0.545 5.094 4.550 -0.001 0.000 0.339 64 Y C -0.204 175.706 175.900 0.017 0.000 0.996 64 Y CA -1.204 57.003 58.100 0.178 0.000 1.046 64 Y CB 1.910 40.521 38.460 0.252 0.000 1.226 64 Y HN 0.651 nan 8.280 nan 0.000 0.445 65 K N 4.623 124.635 120.400 -0.648 0.000 2.253 65 K HA 0.248 4.568 4.320 -0.001 0.000 0.277 65 K C 0.382 176.536 176.600 -0.742 0.000 1.053 65 K CA -0.260 55.573 56.287 -0.756 0.000 0.892 65 K CB 0.917 32.762 32.500 -1.093 0.000 1.102 65 K HN 0.720 nan 8.250 nan 0.000 0.469 66 E N 4.104 124.063 120.200 -0.402 0.000 2.051 66 E HA -0.071 4.279 4.350 -0.001 0.000 0.189 66 E C 0.240 176.703 176.600 -0.228 0.000 0.979 66 E CA 1.095 57.383 56.400 -0.187 0.000 0.803 66 E CB 0.069 29.728 29.700 -0.067 0.000 0.761 66 E HN 0.732 nan 8.360 nan 0.000 0.451 67 R N -1.780 118.544 120.500 -0.293 0.000 2.789 67 R HA 0.293 4.632 4.340 -0.001 0.000 0.279 67 R C -0.893 175.235 176.300 -0.287 0.000 1.010 67 R CA -0.683 55.265 56.100 -0.253 0.000 0.855 67 R CB 0.547 30.741 30.300 -0.177 0.000 1.312 67 R HN -0.183 nan 8.270 nan 0.000 0.479 68 V N 1.363 121.122 119.914 -0.259 0.000 2.617 68 V HA 0.244 4.363 4.120 -0.001 0.000 0.304 68 V C 1.574 177.569 176.094 -0.165 0.000 1.040 68 V CA 2.084 64.262 62.300 -0.204 0.000 1.149 68 V CB 0.482 32.172 31.823 -0.222 0.000 0.914 68 V HN 1.096 nan 8.190 nan 0.000 0.487 69 G N 3.874 112.590 108.800 -0.141 0.000 2.179 69 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.260 69 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.260 69 G C 0.017 174.831 174.900 -0.144 0.000 0.977 69 G CA 0.236 45.288 45.100 -0.080 0.000 0.641 69 G HN 0.698 nan 8.290 nan 0.000 0.533 70 E N -0.362 119.638 120.200 -0.333 0.000 2.216 70 E HA 0.548 4.898 4.350 -0.001 0.000 0.260 70 E C -1.356 174.942 176.600 -0.504 0.000 0.880 70 E CA -0.665 55.567 56.400 -0.281 0.000 0.765 70 E CB 1.326 30.909 29.700 -0.196 0.000 1.174 70 E HN 0.296 nan 8.360 nan 0.000 0.417 71 Y N 0.598 120.715 120.300 -0.304 0.000 2.393 71 Y HA 0.333 4.882 4.550 -0.001 0.000 0.341 71 Y C 0.292 176.012 175.900 -0.300 0.000 0.988 71 Y CA -0.563 57.289 58.100 -0.412 0.000 1.078 71 Y CB 2.128 40.060 38.460 -0.880 0.000 1.203 71 Y HN 0.287 nan 8.280 nan 0.000 0.453 72 S N 3.244 119.029 115.700 0.140 0.000 2.501 72 S HA 0.611 5.080 4.470 -0.001 0.000 0.301 72 S C -1.578 173.336 174.600 0.523 0.000 1.096 72 S CA -0.600 57.763 58.200 0.271 0.000 1.063 72 S CB 1.342 64.679 63.200 0.229 0.000 1.042 72 S HN 0.473 nan 8.310 nan 0.000 0.494 73 L N 3.611 125.097 121.223 0.438 0.000 2.325 73 L HA 0.567 4.906 4.340 -0.001 0.000 0.281 73 L C -1.920 175.002 176.870 0.086 0.000 1.004 73 L CA -0.423 54.625 54.840 0.346 0.000 0.823 73 L CB 0.648 42.834 42.059 0.211 0.000 1.236 73 L HN 0.597 nan 8.230 nan 0.000 0.415 74 Y N 5.846 126.223 120.300 0.128 0.000 2.328 74 Y HA 0.562 5.112 4.550 -0.001 0.000 0.337 74 Y C -0.035 175.840 175.900 -0.041 0.000 1.008 74 Y CA -0.642 57.483 58.100 0.042 0.000 1.129 74 Y CB 1.202 39.685 38.460 0.037 0.000 1.185 74 Y HN 0.301 nan 8.280 nan 0.000 0.476 75 I N 2.692 123.247 120.570 -0.025 0.000 2.389 75 I HA 0.274 4.443 4.170 -0.001 0.000 0.288 75 I C 0.831 176.808 176.117 -0.233 0.000 0.999 75 I CA -0.838 60.324 61.300 -0.230 0.000 1.129 75 I CB 1.099 38.712 38.000 -0.645 0.000 1.288 75 I HN 0.875 nan 8.210 nan 0.000 0.444 76 G N 6.492 115.212 108.800 -0.132 0.000 2.421 76 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.300 76 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.300 76 G C 0.992 175.854 174.900 -0.063 0.000 0.974 76 G CA 1.052 46.044 45.100 -0.180 0.000 1.062 76 G HN 0.876 nan 8.290 nan 0.000 0.514 77 R N -2.499 118.073 120.500 0.120 0.000 3.840 77 R HA -0.183 4.156 4.340 -0.001 0.000 0.464 77 R C 0.847 177.340 176.300 0.320 0.000 0.986 77 R CA 1.723 57.963 56.100 0.233 0.000 1.305 77 R CB -1.734 28.654 30.300 0.146 0.000 1.950 77 R HN 0.809 nan 8.270 nan 0.000 0.526 78 H N 0.464 119.526 119.070 -0.013 0.000 2.505 78 H HA 0.410 4.965 4.556 -0.001 0.000 0.355 78 H C 0.141 175.372 175.328 -0.161 0.000 1.179 78 H CA -0.392 55.615 56.048 -0.068 0.000 1.343 78 H CB 1.441 31.139 29.762 -0.107 0.000 1.501 78 H HN -0.011 nan 8.280 nan 0.000 0.569 79 K N 1.558 121.867 120.400 -0.152 0.000 2.422 79 K HA 0.427 4.746 4.320 -0.001 0.000 0.251 79 K C -1.432 175.044 176.600 -0.207 0.000 0.933 79 K CA -0.734 55.283 56.287 -0.450 0.000 0.798 79 K CB 1.853 33.846 32.500 -0.846 0.000 1.238 79 K HN 0.427 nan 8.250 nan 0.000 0.428 80 V N -0.799 119.033 119.914 -0.137 0.000 2.914 80 V HA 0.737 4.856 4.120 -0.001 0.000 0.314 80 V C -0.954 175.173 176.094 0.055 0.000 1.084 80 V CA -0.489 61.808 62.300 -0.005 0.000 0.963 80 V CB 1.823 33.692 31.823 0.077 0.000 1.025 80 V HN 0.782 nan 8.190 nan 0.000 0.432 81 T N 2.199 116.789 114.554 0.060 0.000 2.893 81 T HA 0.718 5.067 4.350 -0.001 0.000 0.293 81 T C -0.495 174.236 174.700 0.052 0.000 1.027 81 T CA -0.432 61.702 62.100 0.057 0.000 0.988 81 T CB 1.777 70.646 68.868 0.001 0.000 1.043 81 T HN 0.912 nan 8.240 nan 0.000 0.461 82 S N 1.566 117.268 115.700 0.004 0.000 2.570 82 S HA 0.596 5.065 4.470 -0.001 0.000 0.286 82 S C -0.894 173.673 174.600 -0.055 0.000 1.099 82 S CA -0.980 57.213 58.200 -0.011 0.000 0.913 82 S CB 1.648 64.880 63.200 0.053 0.000 1.085 82 S HN 0.535 nan 8.310 nan 0.000 0.480 83 K N 1.042 121.421 120.400 -0.035 0.000 2.203 83 K HA 0.803 5.122 4.320 -0.001 0.000 0.251 83 K C -1.267 175.323 176.600 -0.016 0.000 0.944 83 K CA -0.752 55.520 56.287 -0.026 0.000 0.829 83 K CB 2.122 34.604 32.500 -0.031 0.000 1.125 83 K HN 0.297 nan 8.250 nan 0.000 0.430 84 V N 3.314 123.236 119.914 0.012 0.000 3.049 84 V HA 0.429 4.549 4.120 -0.001 0.000 0.309 84 V C -1.128 174.977 176.094 0.019 0.000 1.148 84 V CA -1.002 61.303 62.300 0.007 0.000 0.990 84 V CB 1.835 33.668 31.823 0.018 0.000 1.039 84 V HN 0.651 nan 8.190 nan 0.000 0.430 85 I N 4.579 125.155 120.570 0.009 0.000 2.618 85 I HA 0.356 4.525 4.170 -0.001 0.000 0.284 85 I C 0.235 176.377 176.117 0.042 0.000 1.146 85 I CA 0.783 62.095 61.300 0.020 0.000 1.425 85 I CB 0.536 38.543 38.000 0.012 0.000 1.383 85 I HN 0.715 nan 8.210 nan 0.000 0.562 86 E N 6.366 126.601 120.200 0.059 0.000 2.335 86 E HA 0.377 4.726 4.350 -0.001 0.000 0.280 86 E C -1.401 175.263 176.600 0.108 0.000 0.918 86 E CA -0.892 55.564 56.400 0.093 0.000 0.765 86 E CB 1.484 31.258 29.700 0.123 0.000 1.218 86 E HN 0.408 nan 8.360 nan 0.000 0.425 87 K N 2.253 122.722 120.400 0.116 0.000 2.118 87 K HA 0.419 4.739 4.320 -0.001 0.000 0.264 87 K C -0.980 175.742 176.600 0.204 0.000 1.000 87 K CA -0.470 55.894 56.287 0.129 0.000 0.929 87 K CB 0.884 33.436 32.500 0.086 0.000 1.021 87 K HN 0.333 nan 8.250 nan 0.000 0.463 88 F N 3.545 123.521 119.950 0.044 0.000 2.557 88 F HA 0.417 4.943 4.527 -0.001 0.000 0.316 88 F C -2.355 173.471 175.800 0.045 0.000 1.141 88 F CA -1.885 56.144 58.000 0.049 0.000 0.922 88 F CB 1.190 40.208 39.000 0.031 0.000 1.194 88 F HN 0.408 nan 8.300 nan 0.000 0.443 89 P HA 0.827 nan 4.420 nan 0.000 0.287 89 P C -1.897 175.324 177.300 -0.132 0.000 1.270 89 P CA -0.594 62.098 63.100 -0.680 0.000 0.844 89 P CB 1.987 33.169 31.700 -0.863 0.000 1.068 90 A N 1.804 124.636 122.820 0.019 0.000 2.594 90 A HA 0.615 4.935 4.320 -0.001 0.000 0.296 90 A C -3.066 174.474 177.584 -0.073 0.000 1.056 90 A CA -1.158 50.870 52.037 -0.015 0.000 0.693 90 A CB 0.519 19.524 19.000 0.008 0.000 1.278 90 A HN 0.350 nan 8.150 nan 0.000 0.408 91 P HA 0.382 nan 4.420 nan 0.000 0.269 91 P C -0.639 176.688 177.300 0.045 0.000 1.217 91 P CA -0.125 62.783 63.100 -0.320 0.000 0.783 91 P CB 0.750 32.295 31.700 -0.259 0.000 0.898 92 V N 1.141 121.154 119.914 0.166 0.000 3.012 92 V HA 0.346 4.465 4.120 -0.001 0.000 0.307 92 V C -1.481 174.761 176.094 0.246 0.000 1.166 92 V CA -0.614 61.806 62.300 0.200 0.000 0.974 92 V CB 2.048 33.992 31.823 0.202 0.000 1.040 92 V HN 0.638 nan 8.190 nan 0.000 0.428 93 H N 6.351 125.467 119.070 0.078 0.000 2.511 93 H HA 0.576 5.131 4.556 -0.001 0.000 0.328 93 H C -1.353 173.878 175.328 -0.161 0.000 1.044 93 H CA -0.427 55.634 56.048 0.021 0.000 1.212 93 H CB 1.458 31.320 29.762 0.165 0.000 1.428 93 H HN 0.594 nan 8.280 nan 0.000 0.483 94 I N 5.264 125.388 120.570 -0.743 0.000 2.433 94 I HA 0.235 4.405 4.170 -0.001 0.000 0.292 94 I C -0.328 175.383 176.117 -0.676 0.000 1.001 94 I CA -0.572 60.327 61.300 -0.669 0.000 1.119 94 I CB 1.564 39.103 38.000 -0.767 0.000 1.289 94 I HN 0.478 nan 8.210 nan 0.000 0.438 95 C N 5.207 124.348 119.300 -0.264 0.000 2.561 95 C HA 0.805 5.264 4.460 -0.001 0.000 0.319 95 C C -0.250 174.768 174.990 0.047 0.000 1.198 95 C CA -0.777 58.188 59.018 -0.088 0.000 1.665 95 C CB 1.904 29.629 27.740 -0.025 0.000 2.258 95 C HN 0.587 nan 8.230 nan 0.000 0.493 96 V N 2.836 122.761 119.914 0.020 0.000 2.808 96 V HA 0.861 4.981 4.120 -0.001 0.000 0.308 96 V C -0.539 175.479 176.094 -0.127 0.000 1.099 96 V CA 0.118 62.338 62.300 -0.132 0.000 0.920 96 V CB 2.333 33.968 31.823 -0.313 0.000 1.014 96 V HN 1.165 nan 8.190 nan 0.000 0.425 97 S N 5.036 120.582 115.700 -0.257 0.000 2.599 97 S HA 0.876 5.345 4.470 -0.001 0.000 0.287 97 S C -1.465 172.834 174.600 -0.501 0.000 1.105 97 S CA -0.680 57.255 58.200 -0.442 0.000 0.899 97 S CB 2.037 65.087 63.200 -0.249 0.000 1.100 97 S HN 1.352 nan 8.310 nan 0.000 0.482 98 W N 1.036 121.733 121.300 -1.005 0.000 3.138 98 W HA 0.633 5.293 4.660 -0.001 0.000 0.331 98 W C -1.656 174.633 176.519 -0.383 0.000 1.166 98 W CA -0.403 56.574 57.345 -0.614 0.000 1.212 98 W CB 1.527 30.674 29.460 -0.522 0.000 1.399 98 W HN 0.905 nan 8.180 nan 0.000 0.514 99 E N 3.434 122.920 120.200 -1.190 0.000 2.216 99 E HA 0.231 4.581 4.350 -0.001 0.000 0.260 99 E C 0.318 176.005 176.600 -1.522 0.000 0.880 99 E CA -0.113 55.649 56.400 -1.064 0.000 0.765 99 E CB 2.275 31.634 29.700 -0.568 0.000 1.174 99 E HN 0.435 nan 8.360 nan 0.000 0.417 100 S N 2.500 117.328 115.700 -1.453 0.000 2.353 100 S HA -0.202 4.267 4.470 -0.001 0.000 0.222 100 S C 1.821 176.168 174.600 -0.421 0.000 1.035 100 S CA 2.351 60.005 58.200 -0.910 0.000 1.025 100 S CB -0.151 62.729 63.200 -0.534 0.000 0.902 100 S HN 0.655 nan 8.310 nan 0.000 0.440 101 S N 0.976 116.466 115.700 -0.350 0.000 2.400 101 S HA -0.112 4.357 4.470 -0.001 0.000 0.232 101 S C 1.966 176.476 174.600 -0.150 0.000 1.025 101 S CA 1.686 59.771 58.200 -0.191 0.000 0.993 101 S CB -0.692 62.410 63.200 -0.164 0.000 0.808 101 S HN 0.764 nan 8.310 nan 0.000 0.478 102 S N -0.565 115.011 115.700 -0.206 0.000 2.524 102 S HA 0.538 5.008 4.470 -0.001 0.000 0.222 102 S C 1.641 176.181 174.600 -0.099 0.000 1.040 102 S CA 0.511 58.632 58.200 -0.132 0.000 0.915 102 S CB -0.090 63.028 63.200 -0.137 0.000 0.831 102 S HN 1.451 nan 8.310 nan 0.000 0.492 103 G N 1.564 110.260 108.800 -0.174 0.000 2.179 103 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.260 103 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.260 103 G C -0.023 174.891 174.900 0.024 0.000 0.977 103 G CA 0.142 45.252 45.100 0.016 0.000 0.641 103 G HN 0.488 nan 8.290 nan 0.000 0.533 104 I N 1.724 122.212 120.570 -0.136 0.000 2.517 104 I HA 0.496 4.665 4.170 -0.001 0.000 0.285 104 I C 0.971 177.072 176.117 -0.027 0.000 1.106 104 I CA -0.215 61.049 61.300 -0.061 0.000 1.402 104 I CB 0.544 38.488 38.000 -0.092 0.000 1.399 104 I HN 0.402 nan 8.210 nan 0.000 0.535 105 A N 7.398 130.265 122.820 0.079 0.000 2.276 105 A HA 0.491 4.810 4.320 -0.001 0.000 0.316 105 A C 0.070 177.613 177.584 -0.067 0.000 1.229 105 A CA -0.608 51.447 52.037 0.029 0.000 0.851 105 A CB 0.537 19.567 19.000 0.050 0.000 1.165 105 A HN 0.714 nan 8.150 nan 0.000 0.513 106 E N 1.924 122.051 120.200 -0.120 0.000 2.129 106 E HA 0.379 4.729 4.350 -0.001 0.000 0.268 106 E C -1.580 174.955 176.600 -0.109 0.000 0.900 106 E CA -0.171 56.195 56.400 -0.057 0.000 0.755 106 E CB 1.276 31.046 29.700 0.117 0.000 1.117 106 E HN 0.563 nan 8.360 nan 0.000 0.410 107 F N 2.035 121.944 119.950 -0.068 0.000 2.408 107 F HA 0.322 4.848 4.527 -0.001 0.000 0.344 107 F C -0.403 175.257 175.800 -0.233 0.000 1.112 107 F CA -0.380 57.569 58.000 -0.084 0.000 1.096 107 F CB 0.770 39.694 39.000 -0.128 0.000 1.129 107 F HN 0.376 nan 8.300 nan 0.000 0.486 108 W N 5.824 127.139 121.300 0.024 0.000 2.424 108 W HA 0.541 5.200 4.660 -0.001 0.000 0.318 108 W C -1.253 175.170 176.519 -0.160 0.000 1.016 108 W CA -0.581 56.720 57.345 -0.073 0.000 1.268 108 W CB 1.039 30.447 29.460 -0.086 0.000 1.297 108 W HN 0.047 nan 8.180 nan 0.000 0.428 109 I N 4.939 125.473 120.570 -0.060 0.000 2.330 109 I HA 0.154 4.323 4.170 -0.001 0.000 0.289 109 I C 0.226 176.242 176.117 -0.168 0.000 1.001 109 I CA -0.921 60.276 61.300 -0.172 0.000 1.193 109 I CB 1.008 38.857 38.000 -0.251 0.000 1.345 109 I HN 0.544 nan 8.210 nan 0.000 0.461 110 N N 5.155 123.703 118.700 -0.254 0.000 2.740 110 N HA -0.191 4.549 4.740 -0.001 0.000 0.248 110 N C 1.124 176.147 175.510 -0.811 0.000 1.062 110 N CA 1.185 53.889 53.050 -0.578 0.000 0.704 110 N CB -1.012 37.360 38.487 -0.192 0.000 0.968 110 N HN 1.109 nan 8.380 nan 0.000 0.547 111 G N -2.072 106.337 108.800 -0.653 0.000 2.166 111 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.260 111 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.260 111 G C 0.159 175.144 174.900 0.142 0.000 0.986 111 G CA 0.959 45.936 45.100 -0.205 0.000 0.683 111 G HN 0.538 nan 8.290 nan 0.000 0.527 112 T N 3.168 117.745 114.554 0.038 0.000 2.771 112 T HA 0.571 4.920 4.350 -0.001 0.000 0.281 112 T C -2.355 172.199 174.700 -0.244 0.000 0.982 112 T CA -0.950 61.132 62.100 -0.031 0.000 0.978 112 T CB 2.737 71.561 68.868 -0.073 0.000 0.930 112 T HN 0.130 nan 8.240 nan 0.000 0.447 113 P HA 0.240 nan 4.420 nan 0.000 0.276 113 P C -0.281 176.676 177.300 -0.571 0.000 1.243 113 P CA -0.375 62.006 63.100 -1.198 0.000 0.768 113 P CB 0.707 31.513 31.700 -1.491 0.000 0.856 114 L N 2.848 123.812 121.223 -0.431 0.000 2.479 114 L HA 0.305 4.645 4.340 -0.001 0.000 0.249 114 L C 0.824 177.581 176.870 -0.189 0.000 1.178 114 L CA -1.311 53.400 54.840 -0.216 0.000 0.811 114 L CB 0.061 42.062 42.059 -0.097 0.000 1.187 114 L HN 0.115 nan 8.230 nan 0.000 0.480 115 V N 0.846 120.698 119.914 -0.103 0.000 2.599 115 V HA -0.021 4.099 4.120 -0.001 0.000 0.300 115 V C 0.536 176.610 176.094 -0.034 0.000 1.034 115 V CA -0.116 62.141 62.300 -0.071 0.000 1.115 115 V CB 0.082 31.881 31.823 -0.040 0.000 0.934 115 V HN 0.586 nan 8.190 nan 0.000 0.485 116 K N 4.346 124.719 120.400 -0.045 0.000 2.326 116 K HA 0.315 4.634 4.320 -0.001 0.000 0.275 116 K C -0.197 176.413 176.600 0.016 0.000 1.018 116 K CA -0.376 55.901 56.287 -0.017 0.000 0.962 116 K CB 0.502 32.983 32.500 -0.032 0.000 0.953 116 K HN 0.494 nan 8.250 nan 0.000 0.475 117 K N 0.640 121.066 120.400 0.044 0.000 2.400 117 K HA 0.565 4.884 4.320 -0.001 0.000 0.246 117 K C -0.285 176.358 176.600 0.071 0.000 0.995 117 K CA -0.958 55.365 56.287 0.061 0.000 0.840 117 K CB 2.134 34.692 32.500 0.095 0.000 1.293 117 K HN 0.782 nan 8.250 nan 0.000 0.445 118 G N 0.864 109.712 108.800 0.080 0.000 2.638 118 G HA2 0.740 4.700 3.960 -0.001 0.000 0.302 118 G HA3 0.740 4.700 3.960 -0.001 0.000 0.302 118 G C -1.190 173.791 174.900 0.136 0.000 1.365 118 G CA -0.764 44.401 45.100 0.109 0.000 0.987 118 G HN 0.518 nan 8.290 nan 0.000 0.495 119 L N -1.073 120.277 121.223 0.211 0.000 2.612 119 L HA 0.757 5.096 4.340 -0.001 0.000 0.256 119 L C 0.130 177.163 176.870 0.271 0.000 0.949 119 L CA -1.355 53.599 54.840 0.189 0.000 0.867 119 L CB 1.921 44.051 42.059 0.118 0.000 1.417 119 L HN 0.653 nan 8.230 nan 0.000 0.414 120 R N 0.759 121.333 120.500 0.123 0.000 3.336 120 R HA -0.183 4.156 4.340 -0.001 0.000 0.260 120 R C -0.204 176.322 176.300 0.376 0.000 1.032 120 R CA 1.041 57.197 56.100 0.092 0.000 0.693 120 R CB -1.230 28.981 30.300 -0.148 0.000 1.134 120 R HN 0.932 nan 8.270 nan 0.000 0.433 121 Q N 0.273 120.228 119.800 0.258 0.000 2.289 121 Q HA 0.252 4.591 4.340 -0.001 0.000 0.273 121 Q C 1.245 177.374 176.000 0.215 0.000 1.029 121 Q CA 1.322 57.244 55.803 0.197 0.000 0.896 121 Q CB 0.596 29.396 28.738 0.103 0.000 1.182 121 Q HN 0.487 nan 8.270 nan 0.000 0.385 122 G N 2.993 111.926 108.800 0.221 0.000 2.213 122 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.226 122 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.226 122 G C -0.520 174.657 174.900 0.462 0.000 0.992 122 G CA 0.067 45.326 45.100 0.264 0.000 0.632 122 G HN 0.685 nan 8.290 nan 0.000 0.511 123 Y N 0.818 121.343 120.300 0.374 0.000 2.304 123 Y HA 0.621 5.171 4.550 -0.001 0.000 0.327 123 Y C -0.468 175.822 175.900 0.650 0.000 1.209 123 Y CA -0.941 57.438 58.100 0.466 0.000 1.299 123 Y CB 0.435 39.071 38.460 0.294 0.000 1.249 123 Y HN 0.006 nan 8.280 nan 0.000 0.519 124 F N 5.153 124.831 119.950 -0.454 0.000 2.427 124 F HA 0.336 4.862 4.527 -0.001 0.000 0.348 124 F C -0.364 175.111 175.800 -0.542 0.000 1.125 124 F CA -1.466 56.378 58.000 -0.261 0.000 0.989 124 F CB 0.992 39.881 39.000 -0.186 0.000 1.165 124 F HN 0.329 nan 8.300 nan 0.000 0.442 125 V N 2.364 122.294 119.914 0.027 0.000 2.508 125 V HA 0.346 4.465 4.120 -0.001 0.000 0.281 125 V C 0.503 176.657 176.094 0.100 0.000 1.041 125 V CA -0.458 61.874 62.300 0.053 0.000 1.016 125 V CB 0.679 32.514 31.823 0.021 0.000 0.984 125 V HN 0.648 nan 8.190 nan 0.000 0.478 126 E N 3.612 123.889 120.200 0.128 0.000 2.418 126 E HA 0.386 4.736 4.350 -0.001 0.000 0.261 126 E C 0.497 177.240 176.600 0.238 0.000 1.070 126 E CA 0.704 57.190 56.400 0.145 0.000 0.931 126 E CB 1.608 31.384 29.700 0.127 0.000 0.954 126 E HN 1.059 nan 8.360 nan 0.000 0.439 127 A N 2.153 125.076 122.820 0.172 0.000 2.336 127 A HA 0.236 4.555 4.320 -0.001 0.000 0.291 127 A C -0.045 177.610 177.584 0.119 0.000 1.266 127 A CA -0.243 51.899 52.037 0.175 0.000 0.891 127 A CB 0.230 19.306 19.000 0.127 0.000 1.366 127 A HN 0.721 nan 8.150 nan 0.000 0.507 128 Q N -1.240 118.615 119.800 0.093 0.000 2.443 128 Q HA -0.129 4.210 4.340 -0.001 0.000 0.337 128 Q C -2.323 173.731 176.000 0.089 0.000 1.401 128 Q CA 0.574 56.422 55.803 0.076 0.000 0.943 128 Q CB -1.386 27.393 28.738 0.068 0.000 1.177 128 Q HN 0.610 nan 8.270 nan 0.000 0.394 129 P HA 0.327 nan 4.420 nan 0.000 0.283 129 P C -0.961 176.194 177.300 -0.242 0.000 1.278 129 P CA -0.535 62.413 63.100 -0.252 0.000 0.834 129 P CB 1.090 32.132 31.700 -1.096 0.000 1.150 130 K N 0.868 121.072 120.400 -0.326 0.000 2.507 130 K HA 0.517 4.836 4.320 -0.001 0.000 0.253 130 K C -0.797 175.592 176.600 -0.352 0.000 0.969 130 K CA -0.404 55.656 56.287 -0.379 0.000 0.908 130 K CB 0.261 32.392 32.500 -0.615 0.000 1.127 130 K HN 0.382 nan 8.250 nan 0.000 0.437 131 I N 4.587 124.967 120.570 -0.316 0.000 2.354 131 I HA 0.350 4.520 4.170 -0.001 0.000 0.292 131 I C -0.487 175.483 176.117 -0.246 0.000 0.989 131 I CA -1.038 60.050 61.300 -0.354 0.000 1.188 131 I CB 1.628 39.434 38.000 -0.324 0.000 1.342 131 I HN 0.233 nan 8.210 nan 0.000 0.457 132 V N 4.748 124.490 119.914 -0.287 0.000 2.925 132 V HA 0.638 4.757 4.120 -0.001 0.000 0.311 132 V C -1.237 174.720 176.094 -0.229 0.000 1.104 132 V CA -0.816 61.382 62.300 -0.170 0.000 0.954 132 V CB 2.059 33.815 31.823 -0.112 0.000 1.022 132 V HN 0.431 nan 8.190 nan 0.000 0.427 133 L N 3.779 124.918 121.223 -0.140 0.000 2.325 133 L HA 0.985 5.324 4.340 -0.001 0.000 0.278 133 L C 1.164 177.841 176.870 -0.322 0.000 1.023 133 L CA 1.384 56.122 54.840 -0.171 0.000 0.811 133 L CB 1.125 43.222 42.059 0.063 0.000 1.249 133 L HN 1.302 nan 8.230 nan 0.000 0.431 134 G N 1.484 109.882 108.800 -0.669 0.000 2.358 134 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.224 134 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.224 134 G C 0.312 174.962 174.900 -0.418 0.000 1.073 134 G CA -0.243 44.318 45.100 -0.897 0.000 0.635 134 G HN 0.482 nan 8.290 nan 0.000 0.509 135 Q N 0.062 119.607 119.800 -0.425 0.000 2.458 135 Q HA 0.614 4.954 4.340 -0.001 0.000 0.282 135 Q C -1.152 174.690 176.000 -0.263 0.000 1.106 135 Q CA -0.753 54.782 55.803 -0.448 0.000 0.814 135 Q CB 1.943 30.003 28.738 -1.130 0.000 1.425 135 Q HN 0.320 nan 8.270 nan 0.000 0.437 136 E N 1.857 122.003 120.200 -0.090 0.000 2.092 136 E HA 0.187 4.537 4.350 -0.001 0.000 0.271 136 E C -0.965 175.729 176.600 0.157 0.000 0.919 136 E CA -0.324 56.100 56.400 0.040 0.000 0.760 136 E CB 0.942 30.707 29.700 0.108 0.000 1.106 136 E HN 0.427 nan 8.360 nan 0.000 0.408 137 Q N 2.463 122.352 119.800 0.148 0.000 2.340 137 Q HA 0.116 4.455 4.340 -0.001 0.000 0.249 137 Q C -0.216 175.813 176.000 0.048 0.000 0.957 137 Q CA 0.026 55.938 55.803 0.181 0.000 0.882 137 Q CB 0.967 29.764 28.738 0.098 0.000 1.235 137 Q HN 0.363 nan 8.270 nan 0.000 0.439 138 D N -0.570 119.830 120.400 0.000 0.000 2.502 138 D HA 0.071 4.711 4.640 -0.001 0.000 0.232 138 D C -0.177 176.100 176.300 -0.038 0.000 1.137 138 D CA 0.365 54.348 54.000 -0.029 0.000 0.827 138 D CB 0.813 41.594 40.800 -0.032 0.000 1.141 138 D HN 0.484 nan 8.370 nan 0.000 0.517 139 S N -1.083 114.582 115.700 -0.058 0.000 2.823 139 S HA 0.338 4.808 4.470 -0.001 0.000 0.316 139 S C -0.514 174.105 174.600 0.032 0.000 1.116 139 S CA -0.736 57.450 58.200 -0.022 0.000 0.911 139 S CB 0.917 64.083 63.200 -0.057 0.000 1.276 139 S HN 0.001 nan 8.310 nan 0.000 0.565 140 Y N 1.562 121.813 120.300 -0.081 0.000 2.573 140 Y HA 0.468 5.017 4.550 -0.001 0.000 0.346 140 Y C 1.248 177.097 175.900 -0.086 0.000 1.198 140 Y CA 0.301 58.357 58.100 -0.073 0.000 1.627 140 Y CB -0.670 37.755 38.460 -0.059 0.000 1.457 140 Y HN 1.159 nan 8.280 nan 0.000 0.483 141 G N 2.189 110.845 108.800 -0.240 0.000 2.231 141 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.206 141 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.206 141 G C 0.319 175.056 174.900 -0.273 0.000 0.996 141 G CA -0.206 44.739 45.100 -0.257 0.000 0.645 141 G HN 1.246 nan 8.290 nan 0.000 0.498 142 G N -1.120 107.431 108.800 -0.414 0.000 2.772 142 G HA2 0.620 4.580 3.960 -0.001 0.000 0.284 142 G HA3 0.620 4.580 3.960 -0.001 0.000 0.284 142 G C -0.183 174.264 174.900 -0.756 0.000 1.217 142 G CA 0.404 44.927 45.100 -0.961 0.000 0.831 142 G HN 0.985 nan 8.290 nan 0.000 0.523 143 K N -0.207 119.807 120.400 -0.644 0.000 3.419 143 K HA -0.155 4.165 4.320 -0.001 0.000 0.272 143 K C -0.641 175.865 176.600 -0.158 0.000 0.973 143 K CA 0.136 56.231 56.287 -0.321 0.000 0.749 143 K CB -1.273 31.128 32.500 -0.165 0.000 1.403 143 K HN 0.207 nan 8.250 nan 0.000 0.456 144 F N 0.740 120.642 119.950 -0.080 0.000 2.406 144 F HA 0.267 4.793 4.527 -0.001 0.000 0.327 144 F C 1.068 176.846 175.800 -0.036 0.000 1.153 144 F CA -1.056 56.899 58.000 -0.075 0.000 1.218 144 F CB 0.515 39.452 39.000 -0.105 0.000 1.215 144 F HN 0.090 nan 8.300 nan 0.000 0.570 145 D N 0.857 121.373 120.400 0.193 0.000 2.620 145 D HA 0.206 4.845 4.640 -0.001 0.000 0.252 145 D C 0.816 177.170 176.300 0.091 0.000 1.207 145 D CA -0.531 53.535 54.000 0.110 0.000 0.884 145 D CB 1.221 42.074 40.800 0.087 0.000 1.262 145 D HN 0.546 nan 8.370 nan 0.000 0.552 146 R N 1.826 122.371 120.500 0.075 0.000 2.120 146 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 146 R C 1.176 177.507 176.300 0.051 0.000 1.123 146 R CA 1.683 57.817 56.100 0.056 0.000 0.975 146 R CB 0.120 30.450 30.300 0.049 0.000 0.866 146 R HN 0.406 nan 8.270 nan 0.000 0.446 147 S N -0.625 115.112 115.700 0.061 0.000 2.701 147 S HA 0.051 4.521 4.470 -0.001 0.000 0.220 147 S C 0.910 175.571 174.600 0.102 0.000 0.954 147 S CA -0.073 58.167 58.200 0.067 0.000 0.936 147 S CB 0.509 63.746 63.200 0.061 0.000 0.777 147 S HN 0.416 nan 8.310 nan 0.000 0.518 148 Q N 1.429 121.299 119.800 0.115 0.000 2.164 148 Q HA 0.203 4.543 4.340 -0.001 0.000 0.226 148 Q C -0.023 176.051 176.000 0.123 0.000 0.813 148 Q CA -0.194 55.710 55.803 0.168 0.000 0.978 148 Q CB 0.942 29.820 28.738 0.234 0.000 1.149 148 Q HN 0.655 nan 8.270 nan 0.000 0.489 149 S N 0.239 115.973 115.700 0.057 0.000 2.572 149 S HA 0.209 4.678 4.470 -0.001 0.000 0.279 149 S C -0.393 174.205 174.600 -0.003 0.000 1.341 149 S CA -0.577 57.619 58.200 -0.008 0.000 1.043 149 S CB 0.552 63.731 63.200 -0.036 0.000 0.887 149 S HN 0.251 nan 8.310 nan 0.000 0.516 150 F N 3.125 122.929 119.950 -0.244 0.000 2.385 150 F HA 0.551 5.078 4.527 -0.001 0.000 0.360 150 F C -0.337 175.257 175.800 -0.343 0.000 1.122 150 F CA -0.970 56.822 58.000 -0.346 0.000 1.090 150 F CB 1.188 39.965 39.000 -0.373 0.000 1.150 150 F HN 0.587 nan 8.300 nan 0.000 0.472 151 V N 7.523 126.925 119.914 -0.855 0.000 2.376 151 V HA 0.980 5.099 4.120 -0.001 0.000 0.287 151 V C -0.399 175.184 176.094 -0.852 0.000 1.015 151 V CA 0.680 62.627 62.300 -0.588 0.000 0.834 151 V CB 0.428 32.063 31.823 -0.314 0.000 1.001 151 V HN 1.207 nan 8.190 nan 0.000 0.428 152 G N 5.302 113.723 108.800 -0.633 0.000 2.404 152 G HA2 0.311 4.271 3.960 -0.001 0.000 0.253 152 G HA3 0.311 4.271 3.960 -0.001 0.000 0.253 152 G C -1.401 173.591 174.900 0.152 0.000 1.253 152 G CA -0.441 44.373 45.100 -0.476 0.000 0.917 152 G HN 0.727 nan 8.290 nan 0.000 0.480 153 E N -0.562 119.856 120.200 0.363 0.000 2.248 153 E HA 0.678 5.028 4.350 -0.001 0.000 0.267 153 E C -1.104 175.963 176.600 0.778 0.000 0.877 153 E CA -0.571 56.199 56.400 0.616 0.000 0.759 153 E CB 2.897 32.949 29.700 0.586 0.000 1.182 153 E HN 0.389 nan 8.360 nan 0.000 0.418 154 I N 1.661 122.649 120.570 0.698 0.000 2.498 154 I HA 0.609 4.779 4.170 -0.001 0.000 0.290 154 I C 0.022 176.309 176.117 0.284 0.000 1.032 154 I CA -0.452 61.132 61.300 0.474 0.000 1.073 154 I CB 2.093 40.273 38.000 0.301 0.000 1.251 154 I HN 0.637 nan 8.210 nan 0.000 0.426 155 G N 2.312 111.107 108.800 -0.008 0.000 2.727 155 G HA2 0.421 4.381 3.960 -0.001 0.000 0.289 155 G HA3 0.421 4.381 3.960 -0.001 0.000 0.289 155 G C -1.192 173.006 174.900 -1.171 0.000 1.418 155 G CA -0.450 44.233 45.100 -0.696 0.000 0.818 155 G HN 0.508 nan 8.290 nan 0.000 0.486 156 D N -0.901 118.255 120.400 -2.073 0.000 2.697 156 D HA -0.136 4.504 4.640 -0.001 0.000 0.238 156 D C -0.036 175.932 176.300 -0.554 0.000 1.152 156 D CA 0.499 53.865 54.000 -1.057 0.000 0.666 156 D CB -0.455 40.214 40.800 -0.218 0.000 1.037 156 D HN 0.276 nan 8.370 nan 0.000 0.423 157 L N 1.381 122.093 121.223 -0.851 0.000 2.260 157 L HA 0.400 4.740 4.340 -0.001 0.000 0.289 157 L C -0.884 175.764 176.870 -0.370 0.000 1.057 157 L CA -0.443 54.267 54.840 -0.217 0.000 0.811 157 L CB 0.090 42.149 42.059 0.001 0.000 1.184 157 L HN 0.038 nan 8.230 nan 0.000 0.429 158 Y N 5.250 125.530 120.300 -0.034 0.000 2.442 158 Y HA 0.609 5.158 4.550 -0.001 0.000 0.344 158 Y C 0.040 175.674 175.900 -0.442 0.000 0.976 158 Y CA -0.611 57.274 58.100 -0.357 0.000 1.040 158 Y CB 2.218 40.253 38.460 -0.709 0.000 1.228 158 Y HN 0.576 nan 8.280 nan 0.000 0.451 159 M N 3.775 123.167 119.600 -0.346 0.000 2.263 159 M HA 0.423 4.902 4.480 -0.001 0.000 0.295 159 M C -2.004 174.191 176.300 -0.174 0.000 1.028 159 M CA -0.349 54.873 55.300 -0.130 0.000 0.921 159 M CB 1.763 34.375 32.600 0.021 0.000 1.601 159 M HN 0.663 nan 8.290 nan 0.000 0.440 160 W N 2.729 124.139 121.300 0.182 0.000 2.578 160 W HA 0.286 4.945 4.660 -0.000 0.000 0.346 160 W C 0.166 176.783 176.519 0.164 0.000 1.075 160 W CA -0.287 57.147 57.345 0.147 0.000 1.233 160 W CB 1.337 30.856 29.460 0.099 0.000 1.358 160 W HN 0.649 nan 8.180 nan 0.000 0.574 161 D N -0.093 120.508 120.400 0.334 0.000 2.561 161 D HA 0.041 4.680 4.640 -0.001 0.000 0.232 161 D C 0.077 176.498 176.300 0.202 0.000 1.198 161 D CA -0.013 54.145 54.000 0.264 0.000 0.826 161 D CB -0.209 40.707 40.800 0.192 0.000 0.992 161 D HN 0.115 nan 8.370 nan 0.000 0.490 162 S N -1.666 114.156 115.700 0.203 0.000 2.667 162 S HA 0.597 5.067 4.470 -0.001 0.000 0.292 162 S C -0.387 174.214 174.600 0.002 0.000 1.126 162 S CA -0.968 57.273 58.200 0.068 0.000 0.881 162 S CB 1.720 64.935 63.200 0.025 0.000 1.132 162 S HN -0.063 nan 8.310 nan 0.000 0.492 163 V N 2.252 122.113 119.914 -0.088 0.000 2.389 163 V HA 0.266 4.386 4.120 -0.001 0.000 0.264 163 V C -0.368 175.609 176.094 -0.194 0.000 1.049 163 V CA -0.532 61.676 62.300 -0.154 0.000 0.932 163 V CB 0.146 31.864 31.823 -0.174 0.000 1.011 163 V HN 0.668 nan 8.190 nan 0.000 0.475 164 L N 9.770 130.829 121.223 -0.273 0.000 2.416 164 L HA 0.391 4.730 4.340 -0.001 0.000 0.272 164 L C -1.528 175.148 176.870 -0.324 0.000 1.161 164 L CA -1.148 53.463 54.840 -0.382 0.000 0.845 164 L CB 0.446 42.157 42.059 -0.581 0.000 1.119 164 L HN 0.458 nan 8.230 nan 0.000 0.464 165 P HA 0.281 nan 4.420 nan 0.000 0.276 165 P C -2.397 174.695 177.300 -0.347 0.000 1.261 165 P CA -1.597 61.357 63.100 -0.243 0.000 0.800 165 P CB 0.254 31.844 31.700 -0.184 0.000 1.066 166 P HA -0.137 nan 4.420 nan 0.000 0.218 166 P C 1.230 178.287 177.300 -0.406 0.000 1.149 166 P CA 1.499 64.283 63.100 -0.526 0.000 0.817 166 P CB -0.017 31.554 31.700 -0.214 0.000 0.785 167 E N -0.577 119.470 120.200 -0.255 0.000 2.085 167 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 167 E C 1.718 178.179 176.600 -0.232 0.000 0.994 167 E CA 1.256 57.539 56.400 -0.195 0.000 0.801 167 E CB -0.664 28.948 29.700 -0.146 0.000 0.743 167 E HN 0.275 nan 8.360 nan 0.000 0.453 168 N N 0.051 118.573 118.700 -0.297 0.000 2.376 168 N HA 0.011 4.750 4.740 -0.001 0.000 0.177 168 N C 1.757 177.040 175.510 -0.379 0.000 1.024 168 N CA 0.553 53.406 53.050 -0.330 0.000 0.893 168 N CB 0.030 38.271 38.487 -0.409 0.000 0.980 168 N HN 0.168 nan 8.380 nan 0.000 0.439 169 I N 0.943 121.234 120.570 -0.465 0.000 2.264 169 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 169 I C 2.014 177.991 176.117 -0.234 0.000 1.111 169 I CA 0.935 61.968 61.300 -0.445 0.000 1.382 169 I CB -0.057 37.436 38.000 -0.845 0.000 1.060 169 I HN 0.069 nan 8.210 nan 0.000 0.418 170 L N -0.121 120.964 121.223 -0.230 0.000 2.095 170 L HA -0.137 4.203 4.340 -0.001 0.000 0.204 170 L C 2.731 179.566 176.870 -0.058 0.000 1.080 170 L CA 1.443 56.244 54.840 -0.065 0.000 0.759 170 L CB -0.577 41.447 42.059 -0.058 0.000 0.914 170 L HN 0.345 nan 8.230 nan 0.000 0.439 171 S N -0.012 115.619 115.700 -0.114 0.000 2.447 171 S HA -0.101 4.369 4.470 -0.001 0.000 0.233 171 S C 2.001 176.534 174.600 -0.112 0.000 1.006 171 S CA 0.790 58.922 58.200 -0.113 0.000 0.957 171 S CB -0.234 62.897 63.200 -0.116 0.000 0.773 171 S HN 0.351 nan 8.310 nan 0.000 0.507 172 A N 0.607 123.371 122.820 -0.094 0.000 1.935 172 A HA 0.127 4.446 4.320 -0.001 0.000 0.214 172 A C 1.988 179.505 177.584 -0.112 0.000 1.178 172 A CA 0.981 53.000 52.037 -0.030 0.000 0.640 172 A CB -0.977 18.077 19.000 0.089 0.000 0.825 172 A HN 0.585 nan 8.150 nan 0.000 0.447 173 Y N 0.728 120.794 120.300 -0.390 0.000 2.293 173 Y HA -0.084 4.466 4.550 -0.001 0.000 0.291 173 Y C 1.935 177.592 175.900 -0.406 0.000 1.137 173 Y CA 1.953 59.593 58.100 -0.766 0.000 1.202 173 Y CB -0.347 37.867 38.460 -0.409 0.000 0.990 173 Y HN 0.427 nan 8.280 nan 0.000 0.537 174 Q N -0.858 118.723 119.800 -0.364 0.000 2.360 174 Q HA 0.253 4.592 4.340 -0.001 0.000 0.202 174 Q C 1.140 176.990 176.000 -0.250 0.000 0.915 174 Q CA 0.505 56.080 55.803 -0.380 0.000 0.943 174 Q CB 0.540 29.134 28.738 -0.240 0.000 1.064 174 Q HN 0.622 nan 8.270 nan 0.000 0.511 175 G N 0.849 109.531 108.800 -0.197 0.000 2.168 175 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.197 175 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.197 175 G C 0.267 175.118 174.900 -0.083 0.000 0.997 175 G CA 0.149 45.172 45.100 -0.128 0.000 0.658 175 G HN 0.294 nan 8.290 nan 0.000 0.513 176 T N -0.075 114.424 114.554 -0.091 0.000 3.305 176 T HA 0.622 4.972 4.350 -0.001 0.000 0.348 176 T C -2.493 172.156 174.700 -0.084 0.000 1.394 176 T CA -1.298 60.759 62.100 -0.071 0.000 1.549 176 T CB 2.729 71.560 68.868 -0.061 0.000 0.962 176 T HN 0.212 nan 8.240 nan 0.000 0.609 177 P HA 0.288 nan 4.420 nan 0.000 0.274 177 P C 0.352 177.638 177.300 -0.024 0.000 1.231 177 P CA -0.699 62.339 63.100 -0.103 0.000 0.790 177 P CB 1.213 32.708 31.700 -0.342 0.000 0.951 178 L N 2.919 124.184 121.223 0.069 0.000 2.514 178 L HA 0.044 4.384 4.340 -0.001 0.000 0.280 178 L C -1.722 175.334 176.870 0.311 0.000 1.223 178 L CA -1.255 53.684 54.840 0.165 0.000 0.864 178 L CB -0.617 41.519 42.059 0.129 0.000 1.118 178 L HN 0.243 nan 8.230 nan 0.000 0.494 179 P HA 0.010 nan 4.420 nan 0.000 0.265 179 P C -0.972 176.470 177.300 0.237 0.000 1.187 179 P CA 0.094 63.308 63.100 0.190 0.000 0.766 179 P CB 0.596 32.382 31.700 0.144 0.000 0.820 180 A N 2.878 125.711 122.820 0.022 0.000 2.337 180 A HA 0.437 4.757 4.320 -0.001 0.000 0.329 180 A C 0.751 178.278 177.584 -0.094 0.000 1.146 180 A CA -0.491 51.335 52.037 -0.351 0.000 0.800 180 A CB 0.602 19.160 19.000 -0.737 0.000 1.220 180 A HN 0.614 nan 8.150 nan 0.000 0.472 181 N N 1.607 120.284 118.700 -0.038 0.000 2.250 181 N HA 0.072 4.812 4.740 -0.001 0.000 0.190 181 N C 0.665 176.196 175.510 0.035 0.000 1.116 181 N CA 0.546 53.618 53.050 0.036 0.000 0.881 181 N CB -0.095 38.447 38.487 0.091 0.000 1.006 181 N HN 0.566 nan 8.380 nan 0.000 0.491 182 I N -0.654 119.931 120.570 0.025 0.000 2.810 182 I HA 0.153 4.323 4.170 -0.001 0.000 0.262 182 I C -0.327 175.819 176.117 0.049 0.000 1.131 182 I CA 0.454 61.793 61.300 0.066 0.000 1.453 182 I CB 0.287 38.357 38.000 0.117 0.000 1.161 182 I HN -0.045 nan 8.210 nan 0.000 0.444 183 L N 0.418 121.639 121.223 -0.004 0.000 2.455 183 L HA 0.451 4.791 4.340 -0.001 0.000 0.264 183 L C -1.543 175.273 176.870 -0.090 0.000 0.968 183 L CA -0.340 54.500 54.840 0.000 0.000 0.827 183 L CB 1.500 43.605 42.059 0.076 0.000 1.317 183 L HN -0.045 nan 8.230 nan 0.000 0.407 184 D N 1.036 121.385 120.400 -0.085 0.000 2.616 184 D HA 0.147 4.786 4.640 -0.001 0.000 0.238 184 D C 0.300 176.512 176.300 -0.146 0.000 1.354 184 D CA -0.395 53.542 54.000 -0.104 0.000 0.970 184 D CB 1.059 41.871 40.800 0.020 0.000 1.369 184 D HN 0.521 nan 8.370 nan 0.000 0.585 185 W N 3.144 124.045 121.300 -0.664 0.000 2.424 185 W HA -0.127 4.532 4.660 -0.001 0.000 0.264 185 W C 0.646 177.053 176.519 -0.187 0.000 1.229 185 W CA 0.931 57.989 57.345 -0.478 0.000 1.208 185 W CB 0.449 29.491 29.460 -0.696 0.000 1.127 185 W HN 0.613 nan 8.180 nan 0.000 0.588 186 Q N -0.789 119.032 119.800 0.035 0.000 2.384 186 Q HA 0.136 4.476 4.340 -0.001 0.000 0.207 186 Q C 0.612 176.620 176.000 0.013 0.000 0.904 186 Q CA 0.490 56.330 55.803 0.061 0.000 0.933 186 Q CB 0.629 29.473 28.738 0.176 0.000 1.077 186 Q HN 0.079 nan 8.270 nan 0.000 0.522 187 A N 0.787 123.578 122.820 -0.049 0.000 3.415 187 A HA 0.337 4.656 4.320 -0.001 0.000 0.244 187 A C -1.214 176.232 177.584 -0.231 0.000 0.988 187 A CA -0.452 51.495 52.037 -0.150 0.000 0.991 187 A CB 0.195 19.093 19.000 -0.171 0.000 1.240 187 A HN 0.154 nan 8.150 nan 0.000 0.541 188 L N 0.749 121.887 121.223 -0.142 0.000 2.312 188 L HA 0.531 4.871 4.340 -0.001 0.000 0.281 188 L C -0.232 176.646 176.870 0.013 0.000 1.070 188 L CA -0.180 54.627 54.840 -0.054 0.000 0.805 188 L CB 1.189 43.201 42.059 -0.078 0.000 1.174 188 L HN 0.432 nan 8.230 nan 0.000 0.434 189 N N 3.590 122.303 118.700 0.020 0.000 2.501 189 N HA 0.363 5.103 4.740 -0.001 0.000 0.245 189 N C -1.591 173.960 175.510 0.069 0.000 0.974 189 N CA -0.183 52.853 53.050 -0.023 0.000 0.941 189 N CB 0.364 38.825 38.487 -0.044 0.000 1.122 189 N HN 0.468 nan 8.380 nan 0.000 0.507 190 Y N -0.322 119.968 120.300 -0.016 0.000 2.615 190 Y HA 0.685 5.235 4.550 -0.001 0.000 0.341 190 Y C -0.907 174.964 175.900 -0.049 0.000 1.089 190 Y CA -1.179 56.909 58.100 -0.020 0.000 1.049 190 Y CB 1.160 39.634 38.460 0.024 0.000 1.296 190 Y HN 0.173 nan 8.280 nan 0.000 0.470 191 E N 2.009 122.248 120.200 0.065 0.000 2.210 191 E HA 0.507 4.857 4.350 -0.001 0.000 0.266 191 E C -1.276 175.338 176.600 0.023 0.000 0.883 191 E CA -0.752 55.643 56.400 -0.008 0.000 0.761 191 E CB 2.737 32.403 29.700 -0.058 0.000 1.156 191 E HN 0.570 nan 8.360 nan 0.000 0.412 192 I N 3.365 123.946 120.570 0.020 0.000 2.395 192 I HA 0.254 4.423 4.170 -0.001 0.000 0.289 192 I C 0.017 176.040 176.117 -0.157 0.000 1.023 192 I CA -0.487 60.750 61.300 -0.105 0.000 1.350 192 I CB 0.462 38.428 38.000 -0.057 0.000 1.409 192 I HN 0.247 nan 8.210 nan 0.000 0.507 193 R N 5.148 125.475 120.500 -0.290 0.000 2.439 193 R HA 0.657 4.996 4.340 -0.001 0.000 0.310 193 R C 0.103 176.324 176.300 -0.133 0.000 0.955 193 R CA -0.426 55.514 56.100 -0.267 0.000 0.853 193 R CB 1.593 31.569 30.300 -0.539 0.000 1.171 193 R HN 0.934 nan 8.270 nan 0.000 0.449 194 G N 2.033 110.825 108.800 -0.014 0.000 2.545 194 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.216 194 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.216 194 G C -1.428 173.547 174.900 0.124 0.000 1.314 194 G CA -0.534 44.611 45.100 0.076 0.000 0.906 194 G HN 0.503 nan 8.290 nan 0.000 0.563 195 Y N 1.387 121.687 120.300 0.001 0.000 2.627 195 Y HA 0.545 5.095 4.550 -0.001 0.000 0.347 195 Y C 0.480 176.351 175.900 -0.048 0.000 1.099 195 Y CA -0.914 57.178 58.100 -0.014 0.000 1.408 195 Y CB 0.352 38.817 38.460 0.009 0.000 1.247 195 Y HN 1.402 nan 8.280 nan 0.000 0.506 196 V N 7.188 127.042 119.914 -0.100 0.000 2.610 196 V HA 0.523 4.642 4.120 -0.001 0.000 0.298 196 V C -1.595 174.364 176.094 -0.225 0.000 1.067 196 V CA -0.771 61.304 62.300 -0.375 0.000 0.894 196 V CB 1.283 32.746 31.823 -0.600 0.000 1.015 196 V HN 0.386 nan 8.190 nan 0.000 0.432 197 I N 6.481 126.911 120.570 -0.232 0.000 2.437 197 I HA 0.513 4.683 4.170 -0.001 0.000 0.298 197 I C 0.166 176.282 176.117 -0.003 0.000 0.984 197 I CA -0.680 60.579 61.300 -0.068 0.000 1.214 197 I CB 1.824 39.788 38.000 -0.060 0.000 1.365 197 I HN 0.602 nan 8.210 nan 0.000 0.469 198 I N 6.025 126.626 120.570 0.051 0.000 2.331 198 I HA 0.295 4.465 4.170 -0.001 0.000 0.292 198 I C 0.281 176.418 176.117 0.034 0.000 0.998 198 I CA -0.351 60.981 61.300 0.054 0.000 1.267 198 I CB 0.665 38.691 38.000 0.042 0.000 1.386 198 I HN 0.350 nan 8.210 nan 0.000 0.476 199 K N 6.255 126.678 120.400 0.038 0.000 2.480 199 K HA 0.550 4.869 4.320 -0.001 0.000 0.258 199 K C -2.686 173.936 176.600 0.037 0.000 0.990 199 K CA -1.981 54.332 56.287 0.044 0.000 0.857 199 K CB 2.058 34.598 32.500 0.067 0.000 1.384 199 K HN 0.086 nan 8.250 nan 0.000 0.446 200 P HA -0.014 nan 4.420 nan 0.000 0.267 200 P C -0.435 176.860 177.300 -0.009 0.000 1.200 200 P CA -0.493 62.611 63.100 0.006 0.000 0.772 200 P CB 0.333 32.037 31.700 0.007 0.000 0.855 201 L N 4.799 125.974 121.223 -0.080 0.000 2.385 201 L HA 0.109 4.448 4.340 -0.001 0.000 0.281 201 L C 0.711 177.432 176.870 -0.249 0.000 1.106 201 L CA 0.347 55.030 54.840 -0.262 0.000 0.856 201 L CB -0.110 41.746 42.059 -0.338 0.000 1.186 201 L HN 0.267 nan 8.230 nan 0.000 0.453 202 V N 3.025 122.813 119.914 -0.211 0.000 3.604 202 V HA 0.145 4.264 4.120 -0.001 0.000 0.277 202 V C 0.858 176.959 176.094 0.011 0.000 1.399 202 V CA 0.094 62.366 62.300 -0.047 0.000 1.034 202 V CB -0.229 31.642 31.823 0.081 0.000 0.824 202 V HN 0.863 nan 8.190 nan 0.000 0.439 203 W N 0.149 121.477 121.300 0.047 0.000 3.330 203 W HA 0.691 5.350 4.660 -0.001 0.000 0.348 203 W C -0.220 176.263 176.519 -0.060 0.000 1.205 203 W CA -0.405 56.929 57.345 -0.019 0.000 1.841 203 W CB -0.554 28.861 29.460 -0.075 0.000 1.084 203 W HN 0.095 nan 8.180 nan 0.000 0.665 204 V N 0.000 119.812 119.914 -0.170 0.000 2.409 204 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 204 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 204 V CB 0.000 31.662 31.823 -0.268 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556