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 2gqq_1_C DATA FIRST_RESID 8 DATA SEQUENCE PGKDLDRIDR NILNELQKDG RISNVELSKR VGLSPTPCLE RVRRLERQGF DATA SEQUENCE IQGYTALLNP HYLDASLLVF VEITLNRGAP DVFEQFNTAV QKLEEIQECH DATA SEQUENCE LVSGDFDYLL KTRVPDMSAY RKLLGETLLR LPGVNDTRTY VVMEEVKQSN DATA SEQUENCE RLVIKTR 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.309 177.300 0.015 0.000 1.155 8 P CA 0.000 63.107 63.100 0.011 0.000 0.800 8 P CB 0.000 31.706 31.700 0.010 0.000 0.726 9 G N -0.146 108.665 108.800 0.018 0.000 3.414 9 G HA2 0.597 4.557 3.960 -0.000 0.000 0.189 9 G HA3 0.597 4.557 3.960 -0.000 0.000 0.189 9 G C 0.880 175.801 174.900 0.034 0.000 1.329 9 G CA 1.177 46.291 45.100 0.023 0.000 0.851 9 G HN 1.148 nan 8.290 nan 0.000 0.671 10 K N -1.611 118.816 120.400 0.045 0.000 6.796 10 K HA -0.377 3.943 4.320 -0.000 0.000 0.469 10 K C 1.004 177.650 176.600 0.077 0.000 0.368 10 K CA 2.936 59.266 56.287 0.073 0.000 1.945 10 K CB -2.042 30.505 32.500 0.078 0.000 0.693 10 K HN 1.874 nan 8.250 nan 0.000 0.773 11 D N 0.110 120.541 120.400 0.051 0.000 2.689 11 D HA -0.165 4.475 4.640 -0.000 0.000 0.237 11 D C -0.233 176.085 176.300 0.030 0.000 1.148 11 D CA 1.045 55.066 54.000 0.035 0.000 0.656 11 D CB -1.646 39.172 40.800 0.029 0.000 1.050 11 D HN 0.279 nan 8.370 nan 0.000 0.426 12 L N 0.823 122.068 121.223 0.037 0.000 2.315 12 L HA 0.362 4.702 4.340 -0.000 0.000 0.283 12 L C 0.449 177.305 176.870 -0.024 0.000 1.089 12 L CA 0.194 55.037 54.840 0.005 0.000 0.833 12 L CB 1.004 43.094 42.059 0.051 0.000 1.170 12 L HN 0.519 nan 8.230 nan 0.000 0.442 13 D N 3.905 124.271 120.400 -0.057 0.000 2.730 13 D HA -0.142 4.498 4.640 -0.000 0.000 0.225 13 D C 1.404 177.683 176.300 -0.035 0.000 1.107 13 D CA 0.773 54.744 54.000 -0.048 0.000 0.837 13 D CB 1.004 41.763 40.800 -0.069 0.000 1.171 13 D HN 0.705 nan 8.370 nan 0.000 0.498 14 R N 3.543 124.030 120.500 -0.021 0.000 2.159 14 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 14 R C 2.075 178.365 176.300 -0.017 0.000 1.131 14 R CA 1.635 57.727 56.100 -0.013 0.000 0.982 14 R CB -0.741 29.555 30.300 -0.008 0.000 0.868 14 R HN 0.625 nan 8.270 nan 0.000 0.453 15 I N 0.535 121.091 120.570 -0.024 0.000 2.731 15 I HA 0.038 4.208 4.170 -0.000 0.000 0.260 15 I C 0.857 176.954 176.117 -0.033 0.000 1.138 15 I CA 0.840 62.125 61.300 -0.024 0.000 1.461 15 I CB 0.296 38.282 38.000 -0.023 0.000 1.128 15 I HN 0.272 nan 8.210 nan 0.000 0.438 16 D N 0.607 120.973 120.400 -0.056 0.000 2.218 16 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 16 D C 2.252 178.516 176.300 -0.060 0.000 0.976 16 D CA 0.882 54.833 54.000 -0.082 0.000 0.853 16 D CB -0.181 40.525 40.800 -0.156 0.000 0.939 16 D HN 0.328 nan 8.370 nan 0.000 0.481 17 R N 0.289 120.766 120.500 -0.038 0.000 2.070 17 R HA -0.093 4.247 4.340 -0.000 0.000 0.233 17 R C 1.914 178.214 176.300 -0.001 0.000 1.137 17 R CA 1.312 57.406 56.100 -0.010 0.000 0.945 17 R CB -0.386 29.915 30.300 0.001 0.000 0.845 17 R HN 0.188 nan 8.270 nan 0.000 0.430 18 N N 0.537 119.234 118.700 -0.003 0.000 2.149 18 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 18 N C 1.716 177.230 175.510 0.006 0.000 1.019 18 N CA 1.064 54.116 53.050 0.003 0.000 0.857 18 N CB -0.163 38.324 38.487 0.000 0.000 0.997 18 N HN 0.122 nan 8.380 nan 0.000 0.426 19 I N 0.805 121.374 120.570 -0.002 0.000 2.099 19 I HA -0.257 3.913 4.170 -0.000 0.000 0.239 19 I C 2.082 178.210 176.117 0.019 0.000 1.066 19 I CA 1.227 62.530 61.300 0.005 0.000 1.324 19 I CB -1.207 36.788 38.000 -0.009 0.000 1.037 19 I HN 0.169 nan 8.210 nan 0.000 0.401 20 L N 0.376 121.607 121.223 0.012 0.000 1.990 20 L HA -0.296 4.044 4.340 -0.000 0.000 0.213 20 L C 2.416 179.303 176.870 0.029 0.000 1.072 20 L CA 2.108 56.964 54.840 0.026 0.000 0.755 20 L CB -0.893 41.186 42.059 0.034 0.000 0.889 20 L HN 0.413 nan 8.230 nan 0.000 0.432 21 N N -0.628 118.086 118.700 0.025 0.000 2.094 21 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 21 N C 1.828 177.354 175.510 0.027 0.000 1.023 21 N CA 1.062 54.126 53.050 0.024 0.000 0.857 21 N CB 0.180 38.679 38.487 0.019 0.000 1.013 21 N HN 0.320 nan 8.380 nan 0.000 0.426 22 E N 0.678 120.895 120.200 0.028 0.000 2.028 22 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 22 E C 2.171 178.801 176.600 0.050 0.000 0.988 22 E CA 0.695 57.115 56.400 0.033 0.000 0.799 22 E CB -0.389 29.328 29.700 0.028 0.000 0.755 22 E HN 0.332 nan 8.360 nan 0.000 0.447 23 L N 1.527 122.791 121.223 0.068 0.000 2.081 23 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 23 L C 2.636 179.564 176.870 0.096 0.000 1.080 23 L CA 1.931 56.841 54.840 0.117 0.000 0.754 23 L CB -0.859 41.296 42.059 0.160 0.000 0.893 23 L HN 0.265 nan 8.230 nan 0.000 0.433 24 Q N -1.002 118.828 119.800 0.049 0.000 2.137 24 Q HA -0.211 4.129 4.340 -0.000 0.000 0.198 24 Q C 2.200 178.222 176.000 0.037 0.000 0.960 24 Q CA 1.223 57.045 55.803 0.031 0.000 0.847 24 Q CB -0.458 28.288 28.738 0.013 0.000 0.915 24 Q HN 0.374 nan 8.270 nan 0.000 0.448 25 K N 0.513 120.934 120.400 0.035 0.000 2.103 25 K HA -0.147 4.172 4.320 -0.000 0.000 0.207 25 K C -0.253 176.367 176.600 0.034 0.000 1.048 25 K CA 1.409 57.713 56.287 0.029 0.000 0.930 25 K CB 0.229 32.743 32.500 0.025 0.000 0.716 25 K HN 0.197 nan 8.250 nan 0.000 0.444 26 D N -2.008 118.420 120.400 0.046 0.000 2.764 26 D HA 0.175 4.815 4.640 -0.000 0.000 0.227 26 D C -0.057 176.291 176.300 0.080 0.000 1.347 26 D CA -0.322 53.707 54.000 0.049 0.000 0.953 26 D CB 1.617 42.437 40.800 0.033 0.000 1.476 26 D HN 0.081 nan 8.370 nan 0.000 0.585 27 G N 2.427 111.287 108.800 0.100 0.000 2.985 27 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.209 27 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.209 27 G C 0.993 175.947 174.900 0.090 0.000 1.165 27 G CA -0.033 45.175 45.100 0.180 0.000 0.776 27 G HN 0.356 nan 8.290 nan 0.000 0.541 28 R N 0.443 120.962 120.500 0.032 0.000 2.476 28 R HA 0.163 4.503 4.340 -0.000 0.000 0.276 28 R C 0.765 177.050 176.300 -0.024 0.000 0.941 28 R CA -0.458 55.631 56.100 -0.018 0.000 1.088 28 R CB 0.366 30.659 30.300 -0.011 0.000 1.216 28 R HN 0.410 nan 8.270 nan 0.000 0.533 29 I N 1.188 121.756 120.570 -0.003 0.000 2.880 29 I HA -0.020 4.150 4.170 -0.000 0.000 0.296 29 I C 0.571 176.674 176.117 -0.023 0.000 1.220 29 I CA 0.046 61.343 61.300 -0.005 0.000 1.435 29 I CB -0.041 37.965 38.000 0.011 0.000 1.339 29 I HN -0.054 nan 8.210 nan 0.000 0.583 30 S N 4.745 120.433 115.700 -0.020 0.000 2.585 30 S HA 0.080 4.550 4.470 -0.000 0.000 0.273 30 S C 1.011 175.599 174.600 -0.020 0.000 1.339 30 S CA -0.353 57.832 58.200 -0.026 0.000 1.028 30 S CB 1.129 64.317 63.200 -0.019 0.000 0.906 30 S HN 0.813 nan 8.310 nan 0.000 0.528 31 N N 0.905 119.590 118.700 -0.025 0.000 2.120 31 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 31 N C 1.749 177.253 175.510 -0.010 0.000 1.024 31 N CA 1.501 54.541 53.050 -0.017 0.000 0.852 31 N CB -0.382 38.093 38.487 -0.019 0.000 1.003 31 N HN 0.565 nan 8.380 nan 0.000 0.424 32 V N 1.582 121.489 119.914 -0.011 0.000 2.220 32 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 32 V C 2.410 178.500 176.094 -0.006 0.000 1.049 32 V CA 2.649 64.944 62.300 -0.008 0.000 1.003 32 V CB -0.713 31.105 31.823 -0.009 0.000 0.634 32 V HN 0.351 nan 8.190 nan 0.000 0.444 33 E N -0.247 119.949 120.200 -0.006 0.000 2.097 33 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 33 E C 2.091 178.691 176.600 -0.000 0.000 1.000 33 E CA 1.982 58.381 56.400 -0.003 0.000 0.804 33 E CB -0.622 29.077 29.700 -0.003 0.000 0.740 33 E HN 0.543 nan 8.360 nan 0.000 0.454 34 L N 0.761 121.984 121.223 0.000 0.000 1.989 34 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 34 L C 2.312 179.184 176.870 0.003 0.000 1.071 34 L CA 2.641 57.484 54.840 0.005 0.000 0.749 34 L CB -1.472 40.591 42.059 0.007 0.000 0.890 34 L HN 0.419 nan 8.230 nan 0.000 0.431 35 S N -0.950 114.750 115.700 -0.000 0.000 2.419 35 S HA -0.208 4.262 4.470 -0.000 0.000 0.233 35 S C 1.850 176.449 174.600 -0.002 0.000 1.016 35 S CA 1.031 59.230 58.200 -0.002 0.000 0.974 35 S CB -0.314 62.884 63.200 -0.004 0.000 0.786 35 S HN 0.490 nan 8.310 nan 0.000 0.492 36 K N 0.806 121.205 120.400 -0.001 0.000 2.103 36 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 36 K C 2.390 178.990 176.600 0.000 0.000 1.052 36 K CA 0.747 57.033 56.287 -0.001 0.000 0.945 36 K CB -0.108 32.391 32.500 -0.001 0.000 0.722 36 K HN 0.241 nan 8.250 nan 0.000 0.443 37 R N 0.791 121.291 120.500 0.002 0.000 2.237 37 R HA -0.056 4.284 4.340 -0.000 0.000 0.219 37 R C 1.982 178.283 176.300 0.002 0.000 1.080 37 R CA 1.093 57.195 56.100 0.003 0.000 0.995 37 R CB -0.263 30.040 30.300 0.006 0.000 0.875 37 R HN 0.233 nan 8.270 nan 0.000 0.462 38 V N -5.088 114.827 119.914 0.001 0.000 3.605 38 V HA 0.494 4.614 4.120 -0.000 0.000 0.284 38 V C 1.271 177.363 176.094 -0.003 0.000 1.386 38 V CA 0.521 62.821 62.300 -0.001 0.000 1.053 38 V CB 0.684 32.506 31.823 -0.002 0.000 0.857 38 V HN 0.320 nan 8.190 nan 0.000 0.436 39 G N 2.100 110.899 108.800 -0.003 0.000 2.956 39 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.210 39 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.210 39 G C 0.245 175.142 174.900 -0.004 0.000 1.316 39 G CA -0.045 45.053 45.100 -0.003 0.000 0.819 39 G HN 1.084 nan 8.290 nan 0.000 0.544 40 L N 0.971 122.191 121.223 -0.006 0.000 2.482 40 L HA 0.709 5.049 4.340 -0.000 0.000 0.273 40 L C 1.075 177.942 176.870 -0.006 0.000 1.228 40 L CA 0.127 54.963 54.840 -0.006 0.000 0.827 40 L CB 0.340 42.394 42.059 -0.008 0.000 1.099 40 L HN 0.549 nan 8.230 nan 0.000 0.494 41 S N 1.449 117.146 115.700 -0.006 0.000 2.569 41 S HA 0.158 4.628 4.470 -0.000 0.000 0.274 41 S C -1.391 173.205 174.600 -0.006 0.000 1.353 41 S CA -0.596 57.600 58.200 -0.005 0.000 1.023 41 S CB 0.690 63.887 63.200 -0.005 0.000 0.876 41 S HN 0.687 nan 8.310 nan 0.000 0.540 42 P HA -0.095 nan 4.420 nan 0.000 0.214 42 P C 1.513 178.809 177.300 -0.006 0.000 1.163 42 P CA 1.816 64.913 63.100 -0.006 0.000 0.889 42 P CB -0.223 31.473 31.700 -0.007 0.000 0.790 43 T N -0.542 114.008 114.554 -0.006 0.000 2.652 43 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 43 T C -0.617 174.080 174.700 -0.006 0.000 1.039 43 T CA 2.354 64.450 62.100 -0.006 0.000 1.153 43 T CB -2.134 66.731 68.868 -0.005 0.000 0.863 43 T HN 0.244 nan 8.240 nan 0.000 0.428 44 P HA -0.023 nan 4.420 nan 0.000 0.219 44 P C 1.752 179.046 177.300 -0.010 0.000 1.146 44 P CA 0.567 63.662 63.100 -0.008 0.000 0.808 44 P CB -0.221 31.474 31.700 -0.008 0.000 0.779 45 C N -1.160 118.135 119.300 -0.008 0.000 2.467 45 C HA 0.028 4.488 4.460 -0.000 0.000 0.279 45 C C 2.367 177.354 174.990 -0.005 0.000 1.347 45 C CA 0.069 59.083 59.018 -0.008 0.000 1.748 45 C CB -1.958 25.779 27.740 -0.005 0.000 1.977 45 C HN 0.120 nan 8.230 nan 0.000 0.501 46 L N 2.119 123.339 121.223 -0.004 0.000 2.005 46 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 46 L C 2.417 179.288 176.870 0.001 0.000 1.072 46 L CA 2.918 57.757 54.840 -0.002 0.000 0.744 46 L CB -1.307 40.749 42.059 -0.005 0.000 0.895 46 L HN 0.600 nan 8.230 nan 0.000 0.433 47 E N -0.672 119.526 120.200 -0.002 0.000 2.511 47 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 47 E C 1.856 178.452 176.600 -0.007 0.000 1.066 47 E CA 0.494 56.893 56.400 -0.002 0.000 0.871 47 E CB -0.165 29.534 29.700 -0.003 0.000 0.863 47 E HN 0.367 nan 8.360 nan 0.000 0.520 48 R N 0.293 120.786 120.500 -0.011 0.000 2.062 48 R HA 0.116 4.456 4.340 -0.000 0.000 0.218 48 R C 2.065 178.351 176.300 -0.024 0.000 1.161 48 R CA 1.044 57.129 56.100 -0.025 0.000 0.994 48 R CB -0.842 29.442 30.300 -0.026 0.000 0.888 48 R HN 0.171 nan 8.270 nan 0.000 0.442 49 V N 1.106 121.018 119.914 -0.003 0.000 2.594 49 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 49 V C 2.213 178.329 176.094 0.037 0.000 1.069 49 V CA 2.117 64.430 62.300 0.022 0.000 1.082 49 V CB -0.349 31.504 31.823 0.051 0.000 0.680 49 V HN 0.345 nan 8.190 nan 0.000 0.469 50 R N 1.347 121.863 120.500 0.027 0.000 2.070 50 R HA -0.152 4.188 4.340 -0.000 0.000 0.233 50 R C 2.507 178.826 176.300 0.031 0.000 1.137 50 R CA 2.251 58.372 56.100 0.035 0.000 0.945 50 R CB -0.617 29.696 30.300 0.023 0.000 0.845 50 R HN 0.739 nan 8.270 nan 0.000 0.430 51 R N -0.324 120.180 120.500 0.007 0.000 2.237 51 R HA -0.060 4.280 4.340 -0.000 0.000 0.219 51 R C 1.320 177.616 176.300 -0.007 0.000 1.080 51 R CA 1.252 57.352 56.100 0.001 0.000 0.995 51 R CB -0.316 29.970 30.300 -0.024 0.000 0.875 51 R HN 0.172 nan 8.270 nan 0.000 0.462 52 L N 0.966 122.173 121.223 -0.026 0.000 2.168 52 L HA 0.085 4.425 4.340 -0.000 0.000 0.203 52 L C 2.407 179.343 176.870 0.110 0.000 1.078 52 L CA 1.601 56.418 54.840 -0.039 0.000 0.780 52 L CB -0.489 41.512 42.059 -0.096 0.000 0.939 52 L HN 0.279 nan 8.230 nan 0.000 0.451 53 E N -0.523 119.732 120.200 0.091 0.000 2.418 53 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 53 E C 2.180 178.840 176.600 0.100 0.000 1.026 53 E CA 0.301 56.766 56.400 0.110 0.000 0.862 53 E CB 0.326 30.110 29.700 0.141 0.000 0.799 53 E HN 0.314 nan 8.360 nan 0.000 0.518 54 R N -0.271 120.286 120.500 0.095 0.000 2.041 54 R HA -0.057 4.283 4.340 -0.000 0.000 0.221 54 R C 2.297 178.661 176.300 0.106 0.000 1.196 54 R CA 0.632 56.782 56.100 0.083 0.000 0.969 54 R CB -0.050 30.288 30.300 0.063 0.000 0.858 54 R HN 0.072 nan 8.270 nan 0.000 0.444 55 Q N -0.552 119.340 119.800 0.154 0.000 1.943 55 Q HA -0.176 4.164 4.340 -0.000 0.000 0.213 55 Q C 1.326 177.409 176.000 0.138 0.000 1.017 55 Q CA 2.324 58.247 55.803 0.200 0.000 0.874 55 Q CB -0.372 28.624 28.738 0.430 0.000 0.960 55 Q HN 0.732 nan 8.270 nan 0.000 0.417 56 G N -2.855 106.058 108.800 0.189 0.000 4.226 56 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.220 56 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.220 56 G C 0.604 175.510 174.900 0.010 0.000 0.817 56 G CA 0.010 45.133 45.100 0.038 0.000 0.879 56 G HN 0.179 nan 8.290 nan 0.000 0.669 57 F N 1.328 121.270 119.950 -0.014 0.000 2.192 57 F HA 0.221 4.748 4.527 -0.000 0.000 0.301 57 F C 1.455 177.230 175.800 -0.041 0.000 1.079 57 F CA 1.008 58.996 58.000 -0.020 0.000 1.303 57 F CB -0.048 38.945 39.000 -0.012 0.000 1.024 57 F HN 0.067 nan 8.300 nan 0.000 0.494 58 I N -0.203 120.453 120.570 0.144 0.000 2.362 58 I HA 0.287 4.457 4.170 -0.000 0.000 0.289 58 I C 1.148 177.241 176.117 -0.041 0.000 0.994 58 I CA -0.226 61.071 61.300 -0.006 0.000 1.158 58 I CB 1.549 39.522 38.000 -0.044 0.000 1.315 58 I HN 0.032 nan 8.210 nan 0.000 0.451 59 Q N 5.066 124.816 119.800 -0.084 0.000 2.250 59 Q HA 0.474 4.814 4.340 -0.000 0.000 0.200 59 Q C 0.896 176.849 176.000 -0.077 0.000 0.941 59 Q CA 0.993 56.759 55.803 -0.061 0.000 0.872 59 Q CB 0.427 29.134 28.738 -0.053 0.000 0.965 59 Q HN 1.000 nan 8.270 nan 0.000 0.480 60 G N -2.346 106.338 108.800 -0.193 0.000 2.327 60 G HA2 0.441 4.401 3.960 -0.000 0.000 0.291 60 G HA3 0.441 4.401 3.960 -0.000 0.000 0.291 60 G C -1.736 172.932 174.900 -0.387 0.000 1.290 60 G CA -0.347 44.654 45.100 -0.166 0.000 0.857 60 G HN 0.367 nan 8.290 nan 0.000 0.520 61 Y N -0.811 119.500 120.300 0.017 0.000 2.524 61 Y HA 0.850 5.400 4.550 0.000 0.000 0.344 61 Y C 0.623 176.530 175.900 0.012 0.000 1.012 61 Y CA -0.361 57.748 58.100 0.015 0.000 1.068 61 Y CB 2.730 41.198 38.460 0.013 0.000 1.249 61 Y HN 0.796 nan 8.280 nan 0.000 0.468 62 T N 0.400 115.045 114.554 0.151 0.000 2.840 62 T HA 0.822 5.172 4.350 -0.000 0.000 0.317 62 T C -1.622 173.121 174.700 0.071 0.000 1.401 62 T CA -0.493 61.660 62.100 0.089 0.000 1.028 62 T CB 0.968 69.866 68.868 0.051 0.000 1.317 62 T HN 0.924 nan 8.240 nan 0.000 0.495 63 A N 2.667 125.516 122.820 0.047 0.000 2.306 63 A HA 0.849 5.169 4.320 -0.000 0.000 0.330 63 A C -0.667 176.929 177.584 0.020 0.000 1.146 63 A CA -0.752 51.303 52.037 0.031 0.000 0.827 63 A CB 0.556 19.568 19.000 0.021 0.000 1.178 63 A HN 0.828 nan 8.150 nan 0.000 0.490 64 L N 1.791 123.021 121.223 0.011 0.000 2.295 64 L HA 0.462 4.802 4.340 -0.000 0.000 0.285 64 L C -0.998 175.866 176.870 -0.011 0.000 1.035 64 L CA -0.657 54.185 54.840 0.004 0.000 0.806 64 L CB 1.068 43.129 42.059 0.003 0.000 1.214 64 L HN 0.477 nan 8.230 nan 0.000 0.426 65 L N 1.757 122.976 121.223 -0.006 0.000 2.322 65 L HA 0.446 4.786 4.340 -0.000 0.000 0.269 65 L C 0.618 177.479 176.870 -0.014 0.000 1.012 65 L CA -0.143 54.687 54.840 -0.017 0.000 0.815 65 L CB 1.325 43.385 42.059 0.002 0.000 1.295 65 L HN 0.658 nan 8.230 nan 0.000 0.438 66 N N 1.224 119.898 118.700 -0.044 0.000 2.401 66 N HA 0.339 5.079 4.740 -0.000 0.000 0.255 66 N C -2.140 173.445 175.510 0.124 0.000 1.110 66 N CA -1.312 51.738 53.050 0.001 0.000 0.949 66 N CB 0.042 38.413 38.487 -0.192 0.000 1.110 66 N HN 0.535 nan 8.380 nan 0.000 0.490 67 P HA -0.047 nan 4.420 nan 0.000 0.236 67 P C -0.061 177.248 177.300 0.016 0.000 1.172 67 P CA 1.035 64.175 63.100 0.068 0.000 0.759 67 P CB 0.248 31.965 31.700 0.028 0.000 0.843 68 H N -3.674 115.479 119.070 0.137 0.000 2.615 68 H HA 0.179 4.734 4.556 -0.000 0.000 0.275 68 H C 1.156 176.620 175.328 0.227 0.000 0.981 68 H CA 0.600 56.750 56.048 0.171 0.000 1.252 68 H CB -0.453 29.428 29.762 0.198 0.000 1.447 68 H HN 0.214 nan 8.280 nan 0.000 0.498 69 Y N 0.317 120.687 120.300 0.116 0.000 2.546 69 Y HA 0.167 4.717 4.550 -0.000 0.000 0.287 69 Y C -0.000 175.920 175.900 0.033 0.000 1.158 69 Y CA 0.014 58.151 58.100 0.063 0.000 1.307 69 Y CB 0.575 39.065 38.460 0.050 0.000 1.036 69 Y HN -0.035 nan 8.280 nan 0.000 0.532 70 L N -0.092 121.234 121.223 0.171 0.000 2.408 70 L HA 0.277 4.617 4.340 -0.000 0.000 0.268 70 L C -0.768 176.123 176.870 0.035 0.000 0.986 70 L CA -1.170 53.720 54.840 0.084 0.000 0.820 70 L CB 1.673 43.776 42.059 0.072 0.000 1.303 70 L HN -0.104 nan 8.230 nan 0.000 0.411 71 D N 3.648 124.056 120.400 0.014 0.000 2.497 71 D HA 0.149 4.789 4.640 -0.000 0.000 0.285 71 D C 0.600 176.888 176.300 -0.020 0.000 1.452 71 D CA 0.703 54.699 54.000 -0.007 0.000 1.132 71 D CB 0.708 41.505 40.800 -0.005 0.000 1.132 71 D HN 0.738 nan 8.370 nan 0.000 0.555 72 A N 0.967 123.758 122.820 -0.047 0.000 2.372 72 A HA 0.262 4.582 4.320 -0.000 0.000 0.212 72 A C 1.840 179.345 177.584 -0.131 0.000 2.259 72 A CA 0.527 52.526 52.037 -0.064 0.000 1.442 72 A CB -0.617 18.359 19.000 -0.041 0.000 0.810 72 A HN 0.375 nan 8.150 nan 0.000 0.515 73 S N 0.030 115.621 115.700 -0.182 0.000 2.368 73 S HA 0.022 4.492 4.470 -0.000 0.000 0.226 73 S C 1.088 175.527 174.600 -0.268 0.000 1.044 73 S CA 1.668 59.651 58.200 -0.360 0.000 1.062 73 S CB -0.277 62.758 63.200 -0.276 0.000 0.931 73 S HN 0.817 nan 8.310 nan 0.000 0.440 74 L N 1.913 123.045 121.223 -0.151 0.000 2.410 74 L HA 0.514 4.854 4.340 -0.000 0.000 0.273 74 L C -0.544 176.250 176.870 -0.126 0.000 1.152 74 L CA -0.046 54.724 54.840 -0.116 0.000 0.855 74 L CB 1.038 43.049 42.059 -0.080 0.000 1.129 74 L HN 0.534 nan 8.230 nan 0.000 0.463 75 L N 6.673 127.815 121.223 -0.135 0.000 2.362 75 L HA 0.712 5.052 4.340 -0.000 0.000 0.275 75 L C -1.243 175.491 176.870 -0.225 0.000 0.998 75 L CA -0.328 54.404 54.840 -0.180 0.000 0.820 75 L CB 1.906 43.871 42.059 -0.158 0.000 1.270 75 L HN 0.395 nan 8.230 nan 0.000 0.415 76 V N 4.958 124.680 119.914 -0.320 0.000 2.971 76 V HA 0.613 4.733 4.120 -0.000 0.000 0.309 76 V C -1.411 174.479 176.094 -0.339 0.000 1.130 76 V CA -0.433 61.673 62.300 -0.323 0.000 0.964 76 V CB 2.122 33.621 31.823 -0.541 0.000 1.029 76 V HN 0.657 nan 8.190 nan 0.000 0.427 77 F N 4.797 124.732 119.950 -0.025 0.000 2.425 77 F HA 0.811 5.338 4.527 0.000 0.000 0.331 77 F C 0.223 176.077 175.800 0.091 0.000 1.085 77 F CA -0.210 57.827 58.000 0.061 0.000 1.028 77 F CB 2.135 41.189 39.000 0.090 0.000 1.177 77 F HN 0.548 nan 8.300 nan 0.000 0.487 78 V N -0.645 119.464 119.914 0.325 0.000 2.925 78 V HA 0.637 4.757 4.120 -0.000 0.000 0.311 78 V C -1.091 175.095 176.094 0.154 0.000 1.104 78 V CA -0.862 61.562 62.300 0.207 0.000 0.954 78 V CB 1.973 33.922 31.823 0.210 0.000 1.022 78 V HN 0.764 nan 8.190 nan 0.000 0.427 79 E N 3.646 123.841 120.200 -0.008 0.000 2.114 79 E HA 0.582 4.932 4.350 -0.000 0.000 0.266 79 E C -1.104 175.475 176.600 -0.035 0.000 0.896 79 E CA -0.469 55.789 56.400 -0.237 0.000 0.750 79 E CB 2.097 31.277 29.700 -0.868 0.000 1.121 79 E HN 0.719 nan 8.360 nan 0.000 0.413 80 I N 3.082 123.759 120.570 0.178 0.000 2.307 80 I HA 0.177 4.347 4.170 -0.000 0.000 0.289 80 I C -0.243 175.983 176.117 0.180 0.000 1.021 80 I CA -0.332 61.067 61.300 0.165 0.000 1.224 80 I CB 1.294 39.396 38.000 0.169 0.000 1.376 80 I HN 0.319 nan 8.210 nan 0.000 0.470 81 T N 7.356 121.972 114.554 0.103 0.000 2.874 81 T HA 0.527 4.877 4.350 -0.000 0.000 0.321 81 T C -0.153 174.540 174.700 -0.011 0.000 1.075 81 T CA -0.663 61.485 62.100 0.080 0.000 0.966 81 T CB 0.439 69.377 68.868 0.117 0.000 1.001 81 T HN 0.295 nan 8.240 nan 0.000 0.476 82 L N 1.282 122.447 121.223 -0.098 0.000 2.416 82 L HA 0.701 5.041 4.340 -0.000 0.000 0.263 82 L C -0.000 176.836 176.870 -0.056 0.000 1.065 82 L CA -1.048 53.718 54.840 -0.124 0.000 0.798 82 L CB 0.389 42.278 42.059 -0.283 0.000 1.267 82 L HN 0.382 nan 8.230 nan 0.000 0.467 83 N N -0.693 117.994 118.700 -0.020 0.000 2.425 83 N HA 0.646 5.386 4.740 -0.000 0.000 0.268 83 N C -0.548 175.007 175.510 0.074 0.000 0.991 83 N CA -0.451 52.618 53.050 0.032 0.000 0.931 83 N CB 0.854 39.359 38.487 0.029 0.000 1.130 83 N HN 0.949 nan 8.380 nan 0.000 0.493 84 R N 1.746 122.326 120.500 0.133 0.000 2.390 84 R HA 0.544 4.884 4.340 -0.000 0.000 0.291 84 R C 0.894 177.260 176.300 0.110 0.000 1.070 84 R CA -0.019 56.197 56.100 0.194 0.000 1.014 84 R CB 0.602 31.047 30.300 0.242 0.000 1.007 84 R HN 0.841 nan 8.270 nan 0.000 0.466 85 G N -1.234 107.628 108.800 0.103 0.000 4.211 85 G HA2 0.433 4.393 3.960 -0.000 0.000 0.192 85 G HA3 0.433 4.393 3.960 -0.000 0.000 0.192 85 G C 0.121 175.057 174.900 0.061 0.000 0.951 85 G CA 0.835 45.974 45.100 0.066 0.000 0.804 85 G HN 1.604 nan 8.290 nan 0.000 0.489 86 A N 0.908 123.776 122.820 0.080 0.000 3.415 86 A HA 0.702 5.022 4.320 -0.000 0.000 0.244 86 A C -2.261 175.369 177.584 0.076 0.000 0.988 86 A CA -0.917 51.162 52.037 0.069 0.000 0.991 86 A CB 0.286 19.329 19.000 0.072 0.000 1.240 86 A HN -0.046 nan 8.150 nan 0.000 0.541 87 P HA -0.051 nan 4.420 nan 0.000 0.024 87 P C 0.646 177.976 177.300 0.049 0.000 0.563 87 P CA 2.385 65.502 63.100 0.029 0.000 1.021 87 P CB -0.546 31.155 31.700 0.002 0.000 1.859 88 D N -3.089 117.375 120.400 0.106 0.000 3.321 88 D HA -0.072 4.568 4.640 -0.000 0.000 0.516 88 D C 1.146 177.571 176.300 0.208 0.000 0.678 88 D CA 0.215 54.292 54.000 0.127 0.000 1.004 88 D CB -0.722 40.130 40.800 0.088 0.000 1.598 88 D HN 0.039 nan 8.370 nan 0.000 0.266 89 V N 0.208 120.275 119.914 0.256 0.000 2.380 89 V HA -0.131 3.989 4.120 -0.000 0.000 0.251 89 V C 2.341 178.652 176.094 0.362 0.000 1.063 89 V CA 2.003 64.472 62.300 0.283 0.000 1.055 89 V CB -1.025 30.964 31.823 0.277 0.000 0.657 89 V HN 0.585 nan 8.190 nan 0.000 0.455 90 F N 1.144 121.185 119.950 0.152 0.000 2.293 90 F HA 0.006 4.533 4.527 -0.000 0.000 0.300 90 F C 2.606 178.558 175.800 0.254 0.000 1.086 90 F CA 1.193 59.336 58.000 0.239 0.000 1.375 90 F CB -1.098 37.996 39.000 0.155 0.000 1.045 90 F HN 0.340 nan 8.300 nan 0.000 0.516 91 E N 0.103 120.514 120.200 0.352 0.000 2.086 91 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 91 E C 2.146 178.847 176.600 0.168 0.000 0.975 91 E CA 1.168 57.701 56.400 0.221 0.000 0.813 91 E CB -1.210 28.581 29.700 0.152 0.000 0.768 91 E HN 0.422 nan 8.360 nan 0.000 0.457 92 Q N -0.592 119.308 119.800 0.167 0.000 2.084 92 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 92 Q C 2.169 178.229 176.000 0.100 0.000 0.978 92 Q CA 1.761 57.632 55.803 0.113 0.000 0.844 92 Q CB -0.995 27.811 28.738 0.113 0.000 0.898 92 Q HN 0.747 nan 8.270 nan 0.000 0.426 93 F N 1.903 121.847 119.950 -0.010 0.000 2.113 93 F HA -0.135 4.392 4.527 0.000 0.000 0.297 93 F C 2.553 178.269 175.800 -0.140 0.000 1.103 93 F CA 2.382 60.317 58.000 -0.108 0.000 1.248 93 F CB -0.739 38.146 39.000 -0.191 0.000 0.999 93 F HN 0.450 nan 8.300 nan 0.000 0.475 94 N N -0.179 118.574 118.700 0.088 0.000 2.025 94 N HA -0.197 4.543 4.740 -0.000 0.000 0.194 94 N C 1.591 177.050 175.510 -0.084 0.000 1.044 94 N CA 2.042 55.097 53.050 0.008 0.000 0.851 94 N CB -2.048 36.542 38.487 0.172 0.000 1.036 94 N HN 0.516 nan 8.380 nan 0.000 0.422 95 T N -1.808 112.730 114.554 -0.028 0.000 3.667 95 T HA 0.626 4.976 4.350 -0.000 0.000 0.240 95 T C 1.023 175.670 174.700 -0.089 0.000 0.919 95 T CA 0.850 62.924 62.100 -0.042 0.000 0.928 95 T CB -0.775 68.092 68.868 -0.003 0.000 1.151 95 T HN 1.031 nan 8.240 nan 0.000 0.644 96 A N -0.897 121.817 122.820 -0.177 0.000 2.680 96 A HA 0.603 4.923 4.320 -0.000 0.000 0.183 96 A C 1.725 179.137 177.584 -0.288 0.000 1.506 96 A CA 0.929 52.840 52.037 -0.211 0.000 1.119 96 A CB -0.152 18.712 19.000 -0.227 0.000 1.424 96 A HN 0.866 nan 8.150 nan 0.000 0.540 97 V N -0.509 119.192 119.914 -0.354 0.000 3.660 97 V HA 0.194 4.314 4.120 -0.000 0.000 0.276 97 V C 1.554 177.536 176.094 -0.187 0.000 1.317 97 V CA 1.588 63.684 62.300 -0.341 0.000 1.097 97 V CB -0.342 31.194 31.823 -0.479 0.000 0.863 97 V HN 0.420 nan 8.190 nan 0.000 0.438 98 Q N 0.422 120.135 119.800 -0.145 0.000 2.403 98 Q HA 0.174 4.514 4.340 -0.000 0.000 0.203 98 Q C 2.079 178.035 176.000 -0.073 0.000 0.932 98 Q CA 0.815 56.565 55.803 -0.089 0.000 0.945 98 Q CB 0.182 28.880 28.738 -0.066 0.000 1.045 98 Q HN 0.747 nan 8.270 nan 0.000 0.511 99 K N 0.084 120.431 120.400 -0.088 0.000 2.354 99 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 99 K C 0.195 176.756 176.600 -0.064 0.000 1.038 99 K CA 0.364 56.609 56.287 -0.069 0.000 1.052 99 K CB 0.354 32.810 32.500 -0.072 0.000 0.861 99 K HN 0.037 nan 8.250 nan 0.000 0.535 100 L N 1.656 122.834 121.223 -0.075 0.000 2.301 100 L HA 0.396 4.736 4.340 -0.000 0.000 0.278 100 L C 1.558 178.400 176.870 -0.047 0.000 1.022 100 L CA -0.028 54.775 54.840 -0.062 0.000 0.854 100 L CB 1.065 43.079 42.059 -0.076 0.000 1.226 100 L HN 0.384 nan 8.230 nan 0.000 0.429 101 E N 1.880 122.060 120.200 -0.034 0.000 2.333 101 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 101 E C 1.249 177.837 176.600 -0.021 0.000 1.007 101 E CA 1.306 57.692 56.400 -0.024 0.000 0.845 101 E CB -0.496 29.193 29.700 -0.018 0.000 0.766 101 E HN 0.760 nan 8.360 nan 0.000 0.507 102 E N 0.084 120.271 120.200 -0.023 0.000 2.533 102 E HA 0.000 4.350 4.350 -0.000 0.000 0.201 102 E C 0.897 177.490 176.600 -0.012 0.000 1.097 102 E CA 0.527 56.918 56.400 -0.015 0.000 0.887 102 E CB -0.981 28.712 29.700 -0.012 0.000 0.855 102 E HN 0.838 nan 8.360 nan 0.000 0.540 103 I N -2.255 118.305 120.570 -0.016 0.000 2.497 103 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 103 I C 0.351 176.467 176.117 -0.001 0.000 1.060 103 I CA -0.880 60.416 61.300 -0.007 0.000 1.071 103 I CB 1.881 39.877 38.000 -0.005 0.000 1.216 103 I HN -0.319 nan 8.210 nan 0.000 0.442 104 Q N 3.504 123.307 119.800 0.006 0.000 2.398 104 Q HA 0.262 4.602 4.340 -0.000 0.000 0.204 104 Q C -0.316 175.725 176.000 0.067 0.000 0.932 104 Q CA 0.726 56.543 55.803 0.023 0.000 0.916 104 Q CB 0.620 29.364 28.738 0.011 0.000 1.024 104 Q HN 0.712 nan 8.270 nan 0.000 0.504 105 E N 0.002 120.270 120.200 0.114 0.000 2.291 105 E HA 0.325 4.675 4.350 -0.000 0.000 0.276 105 E C -1.991 174.773 176.600 0.274 0.000 0.896 105 E CA -0.432 56.102 56.400 0.223 0.000 0.774 105 E CB 2.428 32.365 29.700 0.395 0.000 1.227 105 E HN 0.033 nan 8.360 nan 0.000 0.413 106 C N 4.247 123.652 119.300 0.174 0.000 2.397 106 C HA 0.620 5.080 4.460 -0.000 0.000 0.325 106 C C -1.281 173.806 174.990 0.162 0.000 1.201 106 C CA -0.438 58.728 59.018 0.247 0.000 1.377 106 C CB -0.400 27.411 27.740 0.118 0.000 2.038 106 C HN 0.825 nan 8.230 nan 0.000 0.457 107 H N 3.326 122.603 119.070 0.345 0.000 2.747 107 H HA 0.649 5.204 4.556 -0.000 0.000 0.371 107 H C -0.808 174.675 175.328 0.258 0.000 1.161 107 H CA -0.628 55.583 56.048 0.272 0.000 1.167 107 H CB 1.643 31.510 29.762 0.175 0.000 1.732 107 H HN 0.597 nan 8.280 nan 0.000 0.544 108 L N 3.472 124.798 121.223 0.171 0.000 2.335 108 L HA 0.419 4.758 4.340 -0.000 0.000 0.268 108 L C -0.783 176.012 176.870 -0.125 0.000 1.037 108 L CA -0.623 54.092 54.840 -0.209 0.000 0.895 108 L CB -0.130 41.817 42.059 -0.186 0.000 1.266 108 L HN 0.538 nan 8.230 nan 0.000 0.439 109 V N 1.488 121.291 119.914 -0.186 0.000 3.109 109 V HA 0.826 4.946 4.120 -0.000 0.000 0.317 109 V C 0.455 176.370 176.094 -0.298 0.000 1.074 109 V CA -0.201 61.971 62.300 -0.212 0.000 1.033 109 V CB 1.363 33.036 31.823 -0.251 0.000 1.111 109 V HN 0.790 nan 8.190 nan 0.000 0.458 110 S N 0.803 116.362 115.700 -0.236 0.000 2.632 110 S HA 0.903 5.373 4.470 -0.000 0.000 0.271 110 S C 0.375 174.813 174.600 -0.271 0.000 1.260 110 S CA 0.258 58.334 58.200 -0.207 0.000 1.010 110 S CB 0.710 63.834 63.200 -0.127 0.000 0.965 110 S HN 2.805 nan 8.310 nan 0.000 0.534 111 G N 1.544 110.224 108.800 -0.201 0.000 2.409 111 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.421 111 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.421 111 G C 0.051 174.875 174.900 -0.127 0.000 1.259 111 G CA 0.022 45.023 45.100 -0.165 0.000 1.011 111 G HN 0.869 nan 8.290 nan 0.000 0.497 112 D N -0.466 119.922 120.400 -0.020 0.000 2.244 112 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 112 D C 1.196 177.597 176.300 0.169 0.000 1.006 112 D CA 2.459 56.515 54.000 0.093 0.000 0.888 112 D CB -0.407 40.495 40.800 0.170 0.000 0.912 112 D HN 0.881 nan 8.370 nan 0.000 0.452 113 F N -1.467 118.483 119.950 0.001 0.000 2.679 113 F HA 0.568 5.095 4.527 -0.000 0.000 0.341 113 F C 0.528 176.299 175.800 -0.049 0.000 1.095 113 F CA -1.154 56.841 58.000 -0.008 0.000 1.004 113 F CB 1.191 40.206 39.000 0.025 0.000 1.388 113 F HN -0.439 nan 8.300 nan 0.000 0.505 114 D N -1.186 119.221 120.400 0.012 0.000 2.597 114 D HA 0.089 4.729 4.640 -0.000 0.000 0.261 114 D C -0.709 175.376 176.300 -0.359 0.000 1.023 114 D CA 1.009 54.832 54.000 -0.295 0.000 0.927 114 D CB 0.423 40.979 40.800 -0.407 0.000 1.168 114 D HN 0.373 nan 8.370 nan 0.000 0.491 115 Y N 0.688 121.111 120.300 0.204 0.000 2.429 115 Y HA 0.411 4.961 4.550 0.000 0.000 0.342 115 Y C -0.205 175.993 175.900 0.497 0.000 1.004 115 Y CA -0.944 57.319 58.100 0.271 0.000 1.075 115 Y CB 2.349 40.897 38.460 0.147 0.000 1.214 115 Y HN -0.188 nan 8.280 nan 0.000 0.455 116 L N 5.393 127.000 121.223 0.640 0.000 2.342 116 L HA 0.515 4.855 4.340 -0.000 0.000 0.276 116 L C -1.768 175.394 176.870 0.486 0.000 0.997 116 L CA -0.677 54.484 54.840 0.534 0.000 0.838 116 L CB 0.809 43.141 42.059 0.456 0.000 1.224 116 L HN 0.593 nan 8.230 nan 0.000 0.416 117 L N 4.569 126.043 121.223 0.419 0.000 2.334 117 L HA 0.626 4.966 4.340 -0.000 0.000 0.273 117 L C 0.468 177.526 176.870 0.312 0.000 1.013 117 L CA -0.084 54.964 54.840 0.347 0.000 0.816 117 L CB 1.559 43.769 42.059 0.250 0.000 1.278 117 L HN 0.629 nan 8.230 nan 0.000 0.431 118 K N 0.601 121.111 120.400 0.182 0.000 2.425 118 K HA 0.717 5.037 4.320 -0.000 0.000 0.259 118 K C -0.238 176.293 176.600 -0.115 0.000 0.978 118 K CA -0.430 55.780 56.287 -0.129 0.000 0.883 118 K CB 0.922 33.373 32.500 -0.083 0.000 1.110 118 K HN 0.716 nan 8.250 nan 0.000 0.436 119 T N -1.178 113.280 114.554 -0.159 0.000 2.885 119 T HA 0.701 5.051 4.350 -0.000 0.000 0.285 119 T C -0.325 174.308 174.700 -0.112 0.000 1.019 119 T CA -0.861 61.198 62.100 -0.068 0.000 1.010 119 T CB 1.242 70.138 68.868 0.047 0.000 1.022 119 T HN 0.496 nan 8.240 nan 0.000 0.466 120 R N 1.818 122.279 120.500 -0.065 0.000 2.409 120 R HA 0.656 4.996 4.340 -0.000 0.000 0.313 120 R C -0.894 175.389 176.300 -0.029 0.000 0.953 120 R CA -0.702 55.356 56.100 -0.070 0.000 0.849 120 R CB 1.714 31.972 30.300 -0.070 0.000 1.171 120 R HN 0.789 nan 8.270 nan 0.000 0.458 121 V N 1.559 121.459 119.914 -0.023 0.000 3.078 121 V HA 0.571 4.691 4.120 -0.000 0.000 0.311 121 V C -2.606 173.476 176.094 -0.019 0.000 1.138 121 V CA -2.195 60.107 62.300 0.004 0.000 1.007 121 V CB 2.332 34.195 31.823 0.066 0.000 1.045 121 V HN 0.486 nan 8.190 nan 0.000 0.432 122 P HA 0.039 nan 4.420 nan 0.000 0.214 122 P C 0.001 177.290 177.300 -0.019 0.000 1.162 122 P CA 1.224 64.309 63.100 -0.025 0.000 0.874 122 P CB 0.198 31.889 31.700 -0.015 0.000 0.784 123 D N -2.257 118.145 120.400 0.003 0.000 2.449 123 D HA 0.186 4.825 4.640 -0.000 0.000 0.250 123 D C 0.859 177.182 176.300 0.038 0.000 1.050 123 D CA -0.510 53.497 54.000 0.011 0.000 1.024 123 D CB 1.156 41.963 40.800 0.012 0.000 1.218 123 D HN -0.202 nan 8.370 nan 0.000 0.566 124 M N 0.862 120.486 119.600 0.040 0.000 2.156 124 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 124 M C 1.879 178.246 176.300 0.112 0.000 1.067 124 M CA 1.597 56.942 55.300 0.075 0.000 1.131 124 M CB -0.365 32.263 32.600 0.046 0.000 1.368 124 M HN 0.339 nan 8.290 nan 0.000 0.416 125 S N -0.058 115.677 115.700 0.058 0.000 2.474 125 S HA 0.072 4.542 4.470 -0.000 0.000 0.235 125 S C 2.007 176.621 174.600 0.024 0.000 0.997 125 S CA 0.754 58.974 58.200 0.034 0.000 0.949 125 S CB -0.977 62.232 63.200 0.015 0.000 0.766 125 S HN 0.529 nan 8.310 nan 0.000 0.517 126 A N 0.835 123.680 122.820 0.042 0.000 1.930 126 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 126 A C 1.966 179.578 177.584 0.047 0.000 1.176 126 A CA 1.113 53.168 52.037 0.030 0.000 0.632 126 A CB -0.921 18.097 19.000 0.031 0.000 0.819 126 A HN 0.601 nan 8.150 nan 0.000 0.445 127 Y N 0.718 121.000 120.300 -0.030 0.000 2.153 127 Y HA -0.068 4.481 4.550 -0.000 0.000 0.289 127 Y C 2.812 178.695 175.900 -0.027 0.000 1.127 127 Y CA 2.569 60.650 58.100 -0.031 0.000 1.131 127 Y CB -0.828 37.612 38.460 -0.033 0.000 0.995 127 Y HN 0.334 nan 8.280 nan 0.000 0.505 128 R N 0.824 121.254 120.500 -0.117 0.000 2.119 128 R HA -0.235 4.105 4.340 -0.000 0.000 0.246 128 R C 2.276 178.440 176.300 -0.227 0.000 1.146 128 R CA 3.028 59.004 56.100 -0.206 0.000 0.962 128 R CB -2.070 28.203 30.300 -0.046 0.000 0.863 128 R HN 0.616 nan 8.270 nan 0.000 0.442 129 K N 0.695 121.009 120.400 -0.142 0.000 1.985 129 K HA 0.146 4.466 4.320 -0.000 0.000 0.210 129 K C 2.409 178.919 176.600 -0.150 0.000 1.047 129 K CA 1.474 57.692 56.287 -0.114 0.000 0.932 129 K CB -1.022 31.439 32.500 -0.065 0.000 0.716 129 K HN 0.509 nan 8.250 nan 0.000 0.439 130 L N -0.054 121.070 121.223 -0.165 0.000 2.081 130 L HA -0.026 4.314 4.340 -0.000 0.000 0.212 130 L C 1.105 177.836 176.870 -0.232 0.000 1.080 130 L CA 0.592 55.337 54.840 -0.158 0.000 0.754 130 L CB -0.185 41.810 42.059 -0.107 0.000 0.893 130 L HN 0.465 nan 8.230 nan 0.000 0.433 131 L N 0.730 121.700 121.223 -0.421 0.000 2.418 131 L HA 0.343 4.683 4.340 -0.000 0.000 0.274 131 L C 0.966 177.702 176.870 -0.223 0.000 1.135 131 L CA 1.116 55.707 54.840 -0.414 0.000 0.870 131 L CB 0.334 41.970 42.059 -0.704 0.000 1.154 131 L HN 0.405 nan 8.230 nan 0.000 0.462 132 G N 3.322 112.038 108.800 -0.140 0.000 4.039 132 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.220 132 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.220 132 G C 1.065 175.921 174.900 -0.073 0.000 1.391 132 G CA 0.498 45.545 45.100 -0.089 0.000 0.920 132 G HN 0.650 nan 8.290 nan 0.000 0.599 133 E N 0.910 121.060 120.200 -0.084 0.000 2.331 133 E HA -0.017 4.333 4.350 -0.000 0.000 0.199 133 E C 2.285 178.849 176.600 -0.060 0.000 1.008 133 E CA 2.307 58.668 56.400 -0.065 0.000 0.843 133 E CB -0.021 29.639 29.700 -0.066 0.000 0.761 133 E HN 0.852 nan 8.360 nan 0.000 0.507 134 T N -4.341 110.171 114.554 -0.070 0.000 3.123 134 T HA 0.046 4.396 4.350 -0.000 0.000 0.259 134 T C 1.188 175.850 174.700 -0.063 0.000 0.871 134 T CA -0.371 61.691 62.100 -0.064 0.000 0.857 134 T CB -0.231 68.596 68.868 -0.068 0.000 1.267 134 T HN -0.030 nan 8.240 nan 0.000 0.556 135 L N 1.712 122.894 121.223 -0.068 0.000 2.056 135 L HA 0.516 4.856 4.340 -0.000 0.000 0.202 135 L C 2.346 179.216 176.870 -0.001 0.000 1.086 135 L CA 1.470 56.285 54.840 -0.042 0.000 0.758 135 L CB -0.873 41.142 42.059 -0.073 0.000 0.912 135 L HN 0.269 nan 8.230 nan 0.000 0.446 136 L N -0.362 120.851 121.223 -0.018 0.000 2.261 136 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 136 L C 2.807 179.685 176.870 0.015 0.000 1.114 136 L CA 1.255 56.098 54.840 0.004 0.000 0.777 136 L CB -0.828 41.221 42.059 -0.017 0.000 0.910 136 L HN 0.351 nan 8.230 nan 0.000 0.440 137 R N 0.478 120.977 120.500 -0.002 0.000 2.316 137 R HA 0.140 4.480 4.340 -0.000 0.000 0.202 137 R C 1.014 177.322 176.300 0.013 0.000 1.029 137 R CA 0.381 56.480 56.100 -0.001 0.000 1.018 137 R CB -1.355 28.934 30.300 -0.019 0.000 0.888 137 R HN 0.248 nan 8.270 nan 0.000 0.471 138 L N 0.631 121.872 121.223 0.030 0.000 2.492 138 L HA 0.117 4.457 4.340 -0.000 0.000 0.280 138 L C -1.787 175.161 176.870 0.131 0.000 1.240 138 L CA -1.662 53.205 54.840 0.044 0.000 0.831 138 L CB 0.391 42.504 42.059 0.090 0.000 1.100 138 L HN 0.128 nan 8.230 nan 0.000 0.505 139 P HA -0.076 nan 4.420 nan 0.000 0.242 139 P C 0.025 177.441 177.300 0.194 0.000 1.116 139 P CA 0.755 63.965 63.100 0.183 0.000 0.954 139 P CB -0.215 31.609 31.700 0.208 0.000 0.908 140 G N 3.104 111.965 108.800 0.100 0.000 2.344 140 G HA2 0.013 3.973 3.960 -0.000 0.000 0.204 140 G HA3 0.013 3.973 3.960 -0.000 0.000 0.204 140 G C -0.077 174.830 174.900 0.012 0.000 0.347 140 G CA 0.087 45.220 45.100 0.054 0.000 1.000 140 G HN 0.631 nan 8.290 nan 0.000 0.408 141 V N -0.143 119.778 119.914 0.011 0.000 2.760 141 V HA 0.653 4.773 4.120 -0.000 0.000 0.309 141 V C 0.709 176.800 176.094 -0.004 0.000 1.077 141 V CA -0.877 61.408 62.300 -0.025 0.000 0.910 141 V CB 1.881 33.703 31.823 -0.000 0.000 1.008 141 V HN 0.421 nan 8.190 nan 0.000 0.424 142 N N 2.173 120.868 118.700 -0.009 0.000 2.093 142 N HA 0.073 4.813 4.740 -0.000 0.000 0.186 142 N C 0.183 175.697 175.510 0.006 0.000 1.080 142 N CA 1.375 54.428 53.050 0.004 0.000 0.891 142 N CB -0.108 38.385 38.487 0.010 0.000 1.050 142 N HN 0.958 nan 8.380 nan 0.000 0.444 143 D N -1.640 118.766 120.400 0.009 0.000 2.467 143 D HA 0.493 5.133 4.640 -0.000 0.000 0.245 143 D C -1.081 175.222 176.300 0.005 0.000 1.038 143 D CA -0.451 53.552 54.000 0.004 0.000 1.038 143 D CB 1.342 42.144 40.800 0.002 0.000 1.278 143 D HN 0.383 nan 8.370 nan 0.000 0.564 144 T N -1.136 113.414 114.554 -0.008 0.000 2.933 144 T HA 0.668 5.018 4.350 -0.000 0.000 0.305 144 T C -0.613 174.052 174.700 -0.058 0.000 1.092 144 T CA -0.960 61.130 62.100 -0.015 0.000 1.008 144 T CB 1.953 70.827 68.868 0.010 0.000 1.102 144 T HN 0.215 nan 8.240 nan 0.000 0.469 145 R N 1.039 121.474 120.500 -0.108 0.000 2.460 145 R HA 0.717 5.057 4.340 -0.000 0.000 0.303 145 R C -0.477 175.639 176.300 -0.307 0.000 0.968 145 R CA -0.330 55.625 56.100 -0.241 0.000 0.889 145 R CB 1.638 31.785 30.300 -0.256 0.000 1.123 145 R HN 0.900 nan 8.270 nan 0.000 0.455 146 T N 3.327 117.628 114.554 -0.422 0.000 2.807 146 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 146 T C -1.487 172.880 174.700 -0.555 0.000 0.993 146 T CA -0.394 61.527 62.100 -0.299 0.000 0.970 146 T CB 0.333 69.189 68.868 -0.019 0.000 0.950 146 T HN 0.417 nan 8.240 nan 0.000 0.441 147 Y N 3.929 124.223 120.300 -0.009 0.000 2.526 147 Y HA 0.425 4.975 4.550 -0.000 0.000 0.328 147 Y C 0.007 175.905 175.900 -0.004 0.000 0.995 147 Y CA -1.016 57.087 58.100 0.005 0.000 1.304 147 Y CB 1.232 39.714 38.460 0.037 0.000 1.096 147 Y HN 0.384 nan 8.280 nan 0.000 0.499 148 V N 4.391 124.334 119.914 0.049 0.000 2.470 148 V HA 0.096 4.216 4.120 -0.000 0.000 0.276 148 V C 0.411 176.536 176.094 0.052 0.000 1.040 148 V CA -0.768 61.514 62.300 -0.030 0.000 1.008 148 V CB 0.611 32.386 31.823 -0.080 0.000 0.990 148 V HN 0.452 nan 8.190 nan 0.000 0.477 149 V N 7.367 127.310 119.914 0.049 0.000 2.529 149 V HA 0.025 4.145 4.120 -0.000 0.000 0.292 149 V C 1.163 177.285 176.094 0.047 0.000 1.028 149 V CA 0.209 62.561 62.300 0.086 0.000 1.074 149 V CB 0.882 32.753 31.823 0.079 0.000 0.958 149 V HN 0.812 nan 8.190 nan 0.000 0.481 150 M N 2.691 122.324 119.600 0.056 0.000 2.534 150 M HA 0.295 4.775 4.480 -0.000 0.000 0.263 150 M C 0.657 176.985 176.300 0.047 0.000 1.152 150 M CA 0.784 56.109 55.300 0.042 0.000 1.145 150 M CB -0.192 32.430 32.600 0.037 0.000 1.333 150 M HN 0.829 nan 8.290 nan 0.000 0.477 151 E N 0.120 120.353 120.200 0.055 0.000 2.381 151 E HA 0.398 4.748 4.350 -0.000 0.000 0.286 151 E C -1.347 175.290 176.600 0.063 0.000 0.960 151 E CA 0.050 56.483 56.400 0.056 0.000 0.793 151 E CB 1.518 31.242 29.700 0.041 0.000 1.225 151 E HN 0.103 nan 8.360 nan 0.000 0.420 152 E N 3.540 123.781 120.200 0.068 0.000 2.028 152 E HA 0.281 4.630 4.350 -0.000 0.000 0.266 152 E C 0.258 176.888 176.600 0.050 0.000 0.962 152 E CA 0.133 56.575 56.400 0.071 0.000 0.784 152 E CB 1.244 30.994 29.700 0.084 0.000 1.114 152 E HN 0.413 nan 8.360 nan 0.000 0.414 153 V N 0.965 120.903 119.914 0.040 0.000 2.379 153 V HA 0.299 4.419 4.120 -0.000 0.000 0.245 153 V C 1.090 177.199 176.094 0.025 0.000 1.044 153 V CA 2.575 64.891 62.300 0.027 0.000 1.036 153 V CB -0.161 31.673 31.823 0.018 0.000 0.664 153 V HN 0.904 nan 8.190 nan 0.000 0.453 154 K N -0.784 119.634 120.400 0.030 0.000 2.443 154 K HA 0.846 5.166 4.320 -0.000 0.000 0.252 154 K C -0.542 176.082 176.600 0.041 0.000 0.933 154 K CA -0.004 56.300 56.287 0.028 0.000 0.792 154 K CB 1.371 33.883 32.500 0.019 0.000 1.185 154 K HN 1.106 nan 8.250 nan 0.000 0.425 155 Q N -0.032 119.791 119.800 0.040 0.000 2.795 155 Q HA 0.659 4.999 4.340 -0.000 0.000 0.220 155 Q C -0.489 175.535 176.000 0.040 0.000 0.795 155 Q CA -0.114 55.719 55.803 0.050 0.000 0.875 155 Q CB 0.428 29.202 28.738 0.060 0.000 1.467 155 Q HN 2.233 nan 8.270 nan 0.000 0.449 156 S N -0.248 115.474 115.700 0.038 0.000 2.720 156 S HA 0.692 5.162 4.470 -0.000 0.000 0.278 156 S C 0.643 175.263 174.600 0.034 0.000 1.172 156 S CA 0.103 58.322 58.200 0.031 0.000 1.019 156 S CB 0.155 63.369 63.200 0.024 0.000 1.049 156 S HN 1.643 nan 8.310 nan 0.000 0.483 157 N N 0.451 119.172 118.700 0.034 0.000 2.571 157 N HA 0.353 5.093 4.740 -0.000 0.000 0.189 157 N C 1.036 176.562 175.510 0.027 0.000 1.154 157 N CA 0.868 53.939 53.050 0.035 0.000 0.907 157 N CB -0.530 37.978 38.487 0.034 0.000 0.977 157 N HN 1.233 nan 8.380 nan 0.000 0.449 158 R N -0.214 120.300 120.500 0.023 0.000 2.522 158 R HA 0.698 5.038 4.340 -0.000 0.000 0.284 158 R C 0.869 177.182 176.300 0.020 0.000 1.032 158 R CA 0.411 56.523 56.100 0.020 0.000 1.049 158 R CB -1.375 28.937 30.300 0.019 0.000 0.956 158 R HN 1.063 nan 8.270 nan 0.000 0.422 159 L N 1.001 122.235 121.223 0.019 0.000 2.642 159 L HA 0.921 5.261 4.340 -0.000 0.000 0.229 159 L C 1.246 178.128 176.870 0.020 0.000 1.179 159 L CA -0.108 54.744 54.840 0.020 0.000 0.834 159 L CB 0.248 42.319 42.059 0.020 0.000 1.515 159 L HN 1.500 nan 8.230 nan 0.000 0.512 160 V N -0.051 119.875 119.914 0.020 0.000 2.257 160 V HA 0.688 4.808 4.120 -0.000 0.000 0.269 160 V C 0.172 176.280 176.094 0.023 0.000 1.040 160 V CA -0.102 62.209 62.300 0.019 0.000 0.813 160 V CB 0.326 32.158 31.823 0.016 0.000 1.065 160 V HN 1.893 nan 8.190 nan 0.000 0.457 161 I N 3.108 123.693 120.570 0.025 0.000 2.337 161 I HA 0.768 4.938 4.170 -0.000 0.000 0.291 161 I C 0.691 176.821 176.117 0.023 0.000 1.046 161 I CA -0.468 60.850 61.300 0.029 0.000 1.324 161 I CB 0.411 38.430 38.000 0.031 0.000 1.409 161 I HN 0.893 nan 8.210 nan 0.000 0.494 162 K N 4.502 124.916 120.400 0.023 0.000 2.083 162 K HA 0.624 4.944 4.320 -0.000 0.000 0.246 162 K C 0.588 177.197 176.600 0.015 0.000 1.160 162 K CA 0.202 56.499 56.287 0.018 0.000 1.060 162 K CB -1.063 31.448 32.500 0.018 0.000 1.417 162 K HN 1.884 nan 8.250 nan 0.000 0.329 163 T N 1.505 116.066 114.554 0.013 0.000 2.978 163 T HA 0.523 4.873 4.350 -0.000 0.000 0.278 163 T C 0.747 175.452 174.700 0.007 0.000 0.945 163 T CA 0.289 62.395 62.100 0.010 0.000 1.070 163 T CB -0.386 68.488 68.868 0.009 0.000 0.948 163 T HN 0.998 nan 8.240 nan 0.000 0.617 164 R N 0.000 120.504 120.500 0.007 0.000 2.786 164 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 164 R CA 0.000 56.103 56.100 0.005 0.000 0.921 164 R CB 0.000 30.304 30.300 0.006 0.000 0.687 164 R HN 0.000 nan 8.270 nan 0.000 0.535