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 3ld2_1_C DATA FIRST_RESID 2 DATA SEQUENCE KISPXLLSDI EQVVELENKT WSEQNTPVPL PVASKDQIIQ KFESNTHFLV DATA SEQUENCE AKIKDKIVGV LDYSSLYPFP SGQHIVTFGI AVAEKERRKG IGRALVQIFL DATA SEQUENCE NEVKSDYQKV LIHVLSSNQE AVLFYKKLGF DLEARLTKQF FLKGQYVDDL DATA SEQUENCE IYSYDLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.619 176.600 0.032 0.000 0.988 2 K CA 0.000 56.301 56.287 0.023 0.000 0.838 2 K CB 0.000 32.512 32.500 0.020 0.000 1.064 3 I N 2.670 123.265 120.570 0.042 0.000 2.392 3 I HA 0.741 4.911 4.170 0.000 0.000 0.295 3 I C 0.614 176.772 176.117 0.069 0.000 0.985 3 I CA -0.489 60.846 61.300 0.058 0.000 1.221 3 I CB 1.999 40.038 38.000 0.065 0.000 1.366 3 I HN 0.933 nan 8.210 nan 0.000 0.467 4 S N 5.349 121.100 115.700 0.085 0.000 2.587 4 S HA 0.586 5.056 4.470 0.000 0.000 0.269 4 S C -2.967 171.710 174.600 0.127 0.000 1.154 4 S CA -1.288 56.969 58.200 0.096 0.000 0.824 4 S CB 1.628 64.871 63.200 0.072 0.000 1.118 4 S HN 0.184 nan 8.310 nan 0.000 0.462 8 L N 1.482 122.611 121.223 -0.156 0.000 2.081 8 L HA -0.184 4.156 4.340 0.000 0.000 0.212 8 L C 2.448 179.196 176.870 -0.202 0.000 1.080 8 L CA 2.726 57.428 54.840 -0.230 0.000 0.754 8 L CB -0.326 41.730 42.059 -0.007 0.000 0.893 8 L HN 0.896 nan 8.230 nan 0.000 0.433 9 S N -2.203 113.424 115.700 -0.122 0.000 2.423 9 S HA -0.141 4.329 4.470 0.000 0.000 0.231 9 S C 1.657 176.185 174.600 -0.119 0.000 1.014 9 S CA 0.919 59.061 58.200 -0.096 0.000 0.965 9 S CB -0.638 62.529 63.200 -0.055 0.000 0.785 9 S HN 0.492 nan 8.310 nan 0.000 0.495 10 D N 1.771 122.079 120.400 -0.153 0.000 2.264 10 D HA 0.084 4.724 4.640 0.000 0.000 0.208 10 D C 1.765 177.953 176.300 -0.187 0.000 0.966 10 D CA 0.563 54.473 54.000 -0.151 0.000 0.864 10 D CB -0.327 40.383 40.800 -0.149 0.000 0.933 10 D HN 0.461 nan 8.370 nan 0.000 0.499 11 I N 1.332 121.748 120.570 -0.258 0.000 2.194 11 I HA -0.280 3.890 4.170 0.000 0.000 0.246 11 I C 2.185 178.202 176.117 -0.166 0.000 1.093 11 I CA 1.250 62.385 61.300 -0.276 0.000 1.355 11 I CB -0.248 37.551 38.000 -0.334 0.000 1.046 11 I HN 0.031 nan 8.210 nan 0.000 0.413 12 E N 0.269 120.395 120.200 -0.124 0.000 2.110 12 E HA -0.273 4.077 4.350 0.000 0.000 0.193 12 E C 2.164 178.722 176.600 -0.069 0.000 0.988 12 E CA 1.006 57.356 56.400 -0.083 0.000 0.804 12 E CB -0.175 29.485 29.700 -0.067 0.000 0.745 12 E HN 0.589 nan 8.360 nan 0.000 0.458 13 Q N 0.362 120.117 119.800 -0.074 0.000 2.123 13 Q HA -0.094 4.246 4.340 0.000 0.000 0.199 13 Q C 2.302 178.269 176.000 -0.055 0.000 0.966 13 Q CA 0.783 56.551 55.803 -0.059 0.000 0.845 13 Q CB 0.290 28.994 28.738 -0.057 0.000 0.907 13 Q HN 0.135 nan 8.270 nan 0.000 0.439 14 V N -0.140 119.732 119.914 -0.070 0.000 2.379 14 V HA -0.200 3.920 4.120 0.000 0.000 0.245 14 V C 2.209 178.294 176.094 -0.015 0.000 1.044 14 V CA 1.164 63.437 62.300 -0.045 0.000 1.036 14 V CB -0.193 31.583 31.823 -0.079 0.000 0.664 14 V HN 0.175 nan 8.190 nan 0.000 0.453 15 V N -0.066 119.828 119.914 -0.033 0.000 2.332 15 V HA -0.279 3.841 4.120 0.000 0.000 0.248 15 V C 2.533 178.627 176.094 0.001 0.000 1.055 15 V CA 2.269 64.568 62.300 -0.002 0.000 1.038 15 V CB -0.667 31.143 31.823 -0.021 0.000 0.651 15 V HN 0.545 nan 8.190 nan 0.000 0.450 16 E N 0.199 120.386 120.200 -0.022 0.000 2.106 16 E HA -0.190 4.160 4.350 0.000 0.000 0.192 16 E C 1.893 178.469 176.600 -0.039 0.000 0.984 16 E CA 1.132 57.515 56.400 -0.028 0.000 0.806 16 E CB -0.398 29.280 29.700 -0.035 0.000 0.750 16 E HN 0.477 nan 8.360 nan 0.000 0.458 17 L N 0.835 122.031 121.223 -0.046 0.000 2.072 17 L HA -0.061 4.279 4.340 0.000 0.000 0.205 17 L C 1.820 178.623 176.870 -0.113 0.000 1.079 17 L CA 1.798 56.592 54.840 -0.077 0.000 0.752 17 L CB -0.429 41.589 42.059 -0.069 0.000 0.906 17 L HN 0.088 nan 8.230 nan 0.000 0.436 18 E N -0.195 119.979 120.200 -0.043 0.000 2.051 18 E HA -0.198 4.152 4.350 0.000 0.000 0.192 18 E C 1.784 178.374 176.600 -0.017 0.000 0.991 18 E CA 1.329 57.722 56.400 -0.012 0.000 0.799 18 E CB -0.282 29.573 29.700 0.258 0.000 0.748 18 E HN 0.596 nan 8.360 nan 0.000 0.449 19 N N 1.043 119.772 118.700 0.049 0.000 2.309 19 N HA -0.097 4.643 4.740 0.000 0.000 0.182 19 N C 1.494 176.992 175.510 -0.021 0.000 1.018 19 N CA 0.761 53.847 53.050 0.060 0.000 0.876 19 N CB -0.062 38.453 38.487 0.048 0.000 0.972 19 N HN 0.159 nan 8.380 nan 0.000 0.434 20 K N -0.091 120.263 120.400 -0.077 0.000 2.288 20 K HA 0.038 4.358 4.320 0.000 0.000 0.201 20 K C 1.308 177.803 176.600 -0.175 0.000 1.048 20 K CA 0.939 57.164 56.287 -0.104 0.000 0.956 20 K CB 0.191 32.629 32.500 -0.104 0.000 0.746 20 K HN 0.157 nan 8.250 nan 0.000 0.461 21 T N -0.665 113.705 114.554 -0.306 0.000 3.039 21 T HA 0.011 4.361 4.350 0.000 0.000 0.250 21 T C 0.087 174.451 174.700 -0.559 0.000 1.052 21 T CA 0.125 61.913 62.100 -0.521 0.000 1.125 21 T CB 0.038 68.424 68.868 -0.804 0.000 0.908 21 T HN 0.177 nan 8.240 nan 0.000 0.473 22 W N 3.305 124.572 121.300 -0.054 0.000 2.287 22 W HA 0.498 5.158 4.660 0.000 0.000 0.313 22 W C 0.678 177.162 176.519 -0.058 0.000 1.267 22 W CA -0.782 56.528 57.345 -0.059 0.000 1.201 22 W CB 0.528 29.953 29.460 -0.058 0.000 1.196 22 W HN 0.082 nan 8.180 nan 0.000 0.536 23 S N 0.234 116.048 115.700 0.190 0.000 2.732 23 S HA 0.340 4.810 4.470 0.000 0.000 0.293 23 S C 0.381 175.020 174.600 0.065 0.000 1.159 23 S CA -0.979 57.271 58.200 0.084 0.000 0.847 23 S CB 1.626 64.840 63.200 0.023 0.000 1.169 23 S HN 0.600 nan 8.310 nan 0.000 0.501 24 E N 0.081 120.288 120.200 0.012 0.000 2.472 24 E HA -0.071 4.280 4.350 0.000 0.000 0.200 24 E C 1.182 177.769 176.600 -0.022 0.000 1.046 24 E CA 0.487 56.874 56.400 -0.022 0.000 0.871 24 E CB -0.047 29.627 29.700 -0.044 0.000 0.806 24 E HN 0.420 nan 8.360 nan 0.000 0.533 25 Q N -0.176 119.625 119.800 0.002 0.000 2.354 25 Q HA 0.033 4.373 4.340 0.000 0.000 0.203 25 Q C 1.218 177.238 176.000 0.034 0.000 0.933 25 Q CA 0.522 56.329 55.803 0.007 0.000 0.901 25 Q CB 0.377 29.116 28.738 0.002 0.000 1.007 25 Q HN 0.205 nan 8.270 nan 0.000 0.495 26 N N -0.356 118.387 118.700 0.072 0.000 2.414 26 N HA 0.007 4.747 4.740 0.000 0.000 0.177 26 N C -0.152 175.417 175.510 0.098 0.000 1.062 26 N CA 0.494 53.641 53.050 0.162 0.000 0.890 26 N CB 1.080 39.782 38.487 0.358 0.000 1.070 26 N HN -0.007 nan 8.380 nan 0.000 0.454 27 T N -0.114 114.432 114.554 -0.014 0.000 3.097 27 T HA 0.330 4.680 4.350 0.000 0.000 0.332 27 T C -2.623 171.934 174.700 -0.237 0.000 1.269 27 T CA -1.295 60.692 62.100 -0.188 0.000 1.076 27 T CB 1.949 70.659 68.868 -0.264 0.000 1.209 27 T HN -0.163 nan 8.240 nan 0.000 0.474 28 P HA 0.248 nan 4.420 nan 0.000 0.251 28 P C 0.379 177.522 177.300 -0.262 0.000 1.223 28 P CA 0.012 62.851 63.100 -0.435 0.000 0.796 28 P CB 0.192 31.234 31.700 -1.098 0.000 1.068 29 V N 2.738 122.496 119.914 -0.260 0.000 2.811 29 V HA 0.157 4.277 4.120 0.000 0.000 0.302 29 V C -1.982 174.043 176.094 -0.114 0.000 1.063 29 V CA -1.388 60.804 62.300 -0.179 0.000 1.088 29 V CB 0.235 31.924 31.823 -0.224 0.000 0.982 29 V HN 0.018 nan 8.190 nan 0.000 0.485 30 P HA 0.237 nan 4.420 nan 0.000 0.271 30 P C -0.831 176.450 177.300 -0.032 0.000 1.216 30 P CA -0.075 63.002 63.100 -0.039 0.000 0.771 30 P CB 0.329 32.015 31.700 -0.023 0.000 0.864 31 L N 5.186 126.402 121.223 -0.011 0.000 2.312 31 L HA 0.458 4.798 4.340 0.000 0.000 0.281 31 L C -1.695 175.181 176.870 0.010 0.000 1.070 31 L CA -1.859 52.987 54.840 0.011 0.000 0.805 31 L CB 0.048 42.124 42.059 0.029 0.000 1.174 31 L HN 0.277 nan 8.230 nan 0.000 0.434 32 P HA 0.131 nan 4.420 nan 0.000 0.286 32 P C 0.635 177.948 177.300 0.021 0.000 1.269 32 P CA -0.682 62.439 63.100 0.034 0.000 0.787 32 P CB 1.493 33.212 31.700 0.031 0.000 0.920 33 V N 0.189 120.122 119.914 0.032 0.000 2.548 33 V HA 0.117 4.237 4.120 0.000 0.000 0.249 33 V C 0.779 176.869 176.094 -0.008 0.000 1.055 33 V CA 1.220 63.495 62.300 -0.042 0.000 1.065 33 V CB -1.168 30.540 31.823 -0.191 0.000 0.681 33 V HN 0.556 nan 8.190 nan 0.000 0.462 34 A N 0.918 123.771 122.820 0.056 0.000 2.317 34 A HA 0.818 5.138 4.320 0.000 0.000 0.327 34 A C 0.095 177.700 177.584 0.035 0.000 1.178 34 A CA 0.214 52.287 52.037 0.060 0.000 0.817 34 A CB 1.154 20.224 19.000 0.116 0.000 1.189 34 A HN 0.993 nan 8.150 nan 0.000 0.489 35 S N 1.108 116.820 115.700 0.020 0.000 2.595 35 S HA 0.457 4.927 4.470 0.000 0.000 0.281 35 S C 0.675 175.271 174.600 -0.007 0.000 1.117 35 S CA -0.403 57.800 58.200 0.006 0.000 0.873 35 S CB 1.686 64.888 63.200 0.003 0.000 1.108 35 S HN 0.822 nan 8.310 nan 0.000 0.477 36 K N 0.626 121.013 120.400 -0.021 0.000 2.063 36 K HA -0.227 4.093 4.320 0.000 0.000 0.208 36 K C 1.323 177.905 176.600 -0.030 0.000 1.048 36 K CA 1.989 58.251 56.287 -0.042 0.000 0.928 36 K CB -0.380 32.094 32.500 -0.043 0.000 0.713 36 K HN 0.709 nan 8.250 nan 0.000 0.442 37 D N 0.565 120.958 120.400 -0.011 0.000 2.092 37 D HA -0.208 4.432 4.640 0.000 0.000 0.193 37 D C 2.084 178.394 176.300 0.016 0.000 0.994 37 D CA 2.009 56.010 54.000 0.002 0.000 0.828 37 D CB -0.028 40.774 40.800 0.004 0.000 0.963 37 D HN 0.539 nan 8.370 nan 0.000 0.450 38 Q N 0.537 120.348 119.800 0.019 0.000 2.084 38 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 38 Q C 2.344 178.384 176.000 0.067 0.000 0.978 38 Q CA 1.356 57.181 55.803 0.036 0.000 0.844 38 Q CB -0.628 28.126 28.738 0.027 0.000 0.898 38 Q HN 0.335 nan 8.270 nan 0.000 0.426 39 I N 0.321 120.918 120.570 0.046 0.000 2.361 39 I HA -0.201 3.969 4.170 0.000 0.000 0.251 39 I C 2.246 178.379 176.117 0.028 0.000 1.133 39 I CA 1.101 62.428 61.300 0.044 0.000 1.413 39 I CB -0.259 37.687 38.000 -0.092 0.000 1.073 39 I HN 0.325 nan 8.210 nan 0.000 0.424 40 I N 0.300 120.881 120.570 0.019 0.000 2.353 40 I HA -0.277 3.893 4.170 0.000 0.000 0.248 40 I C 2.512 178.718 176.117 0.148 0.000 1.119 40 I CA 1.218 62.569 61.300 0.086 0.000 1.417 40 I CB -0.225 37.801 38.000 0.045 0.000 1.078 40 I HN 0.315 nan 8.210 nan 0.000 0.421 41 Q N 0.857 120.718 119.800 0.103 0.000 1.993 41 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 41 Q C 2.240 178.308 176.000 0.114 0.000 0.984 41 Q CA 1.768 57.623 55.803 0.087 0.000 0.837 41 Q CB -0.050 28.725 28.738 0.062 0.000 0.902 41 Q HN 0.345 nan 8.270 nan 0.000 0.423 42 K N 0.026 120.523 120.400 0.161 0.000 2.020 42 K HA -0.217 4.103 4.320 0.000 0.000 0.212 42 K C 1.927 178.698 176.600 0.286 0.000 1.050 42 K CA 1.632 58.043 56.287 0.207 0.000 0.929 42 K CB -0.433 32.250 32.500 0.305 0.000 0.714 42 K HN 0.175 nan 8.250 nan 0.000 0.443 43 F N 2.187 122.256 119.950 0.198 0.000 2.087 43 F HA -0.297 4.230 4.527 0.000 0.000 0.299 43 F C 2.055 177.872 175.800 0.029 0.000 1.100 43 F CA 1.625 59.699 58.000 0.124 0.000 1.226 43 F CB 0.096 39.041 39.000 -0.092 0.000 0.983 43 F HN 0.118 nan 8.300 nan 0.000 0.479 44 E N -0.332 119.842 120.200 -0.042 0.000 2.152 44 E HA -0.124 4.226 4.350 0.000 0.000 0.192 44 E C 1.971 178.491 176.600 -0.133 0.000 0.983 44 E CA 1.139 57.442 56.400 -0.162 0.000 0.818 44 E CB -0.019 29.657 29.700 -0.041 0.000 0.758 44 E HN 0.519 nan 8.360 nan 0.000 0.467 45 S N 1.603 117.265 115.700 -0.063 0.000 2.790 45 S HA -0.035 4.435 4.470 0.000 0.000 0.162 45 S C 1.477 176.034 174.600 -0.072 0.000 0.792 45 S CA 0.292 58.464 58.200 -0.048 0.000 1.089 45 S CB -0.447 62.751 63.200 -0.003 0.000 0.666 45 S HN 0.221 nan 8.310 nan 0.000 0.521 46 N N 1.227 119.904 118.700 -0.039 0.000 2.325 46 N HA 0.106 4.847 4.740 0.000 0.000 0.182 46 N C -0.404 175.063 175.510 -0.071 0.000 1.088 46 N CA 0.278 53.313 53.050 -0.026 0.000 0.879 46 N CB -0.423 38.077 38.487 0.021 0.000 0.983 46 N HN 0.422 nan 8.380 nan 0.000 0.471 47 T N 1.524 116.004 114.554 -0.124 0.000 2.795 47 T HA 0.246 4.596 4.350 0.000 0.000 0.282 47 T C -0.602 173.879 174.700 -0.364 0.000 0.980 47 T CA -0.434 61.539 62.100 -0.212 0.000 1.012 47 T CB 1.106 69.843 68.868 -0.218 0.000 0.936 47 T HN 0.151 nan 8.240 nan 0.000 0.457 48 H N 2.179 120.958 119.070 -0.485 0.000 2.473 48 H HA 0.377 4.933 4.556 0.000 0.000 0.327 48 H C -0.823 174.215 175.328 -0.483 0.000 1.105 48 H CA -0.346 55.426 56.048 -0.459 0.000 1.280 48 H CB 0.986 30.222 29.762 -0.878 0.000 1.450 48 H HN 0.481 nan 8.280 nan 0.000 0.492 49 F N 2.317 122.297 119.950 0.051 0.000 2.482 49 F HA 0.355 4.882 4.527 0.000 0.000 0.331 49 F C -0.051 175.841 175.800 0.152 0.000 1.115 49 F CA -0.746 57.313 58.000 0.099 0.000 0.955 49 F CB 1.553 40.608 39.000 0.092 0.000 1.136 49 F HN 0.151 nan 8.300 nan 0.000 0.452 50 L N 4.011 125.428 121.223 0.323 0.000 2.346 50 L HA 0.720 5.060 4.340 0.000 0.000 0.276 50 L C -0.944 176.047 176.870 0.201 0.000 1.006 50 L CA -1.071 53.925 54.840 0.260 0.000 0.817 50 L CB 2.023 44.238 42.059 0.260 0.000 1.272 50 L HN 0.295 nan 8.230 nan 0.000 0.421 51 V N 2.049 122.053 119.914 0.149 0.000 2.495 51 V HA 0.603 4.723 4.120 0.000 0.000 0.298 51 V C 0.103 176.240 176.094 0.071 0.000 1.031 51 V CA -0.615 61.744 62.300 0.100 0.000 0.871 51 V CB 1.839 33.703 31.823 0.068 0.000 0.988 51 V HN 0.844 nan 8.190 nan 0.000 0.432 52 A N 5.002 127.854 122.820 0.052 0.000 2.260 52 A HA 0.749 5.069 4.320 0.000 0.000 0.308 52 A C -0.233 177.361 177.584 0.016 0.000 1.254 52 A CA -0.461 51.596 52.037 0.033 0.000 0.874 52 A CB 0.357 19.372 19.000 0.024 0.000 1.153 52 A HN 0.805 nan 8.150 nan 0.000 0.527 53 K N 1.827 122.235 120.400 0.014 0.000 2.324 53 K HA 0.667 4.987 4.320 0.000 0.000 0.253 53 K C -1.371 175.230 176.600 0.001 0.000 0.932 53 K CA -0.156 56.134 56.287 0.004 0.000 0.799 53 K CB 2.175 34.679 32.500 0.006 0.000 1.154 53 K HN 0.667 nan 8.250 nan 0.000 0.425 54 I N 3.032 123.598 120.570 -0.006 0.000 2.382 54 I HA 0.205 4.375 4.170 0.000 0.000 0.286 54 I C 0.147 176.259 176.117 -0.009 0.000 1.002 54 I CA -0.167 61.129 61.300 -0.007 0.000 1.135 54 I CB 1.700 39.693 38.000 -0.012 0.000 1.288 54 I HN 0.769 nan 8.210 nan 0.000 0.448 55 K N 4.158 124.554 120.400 -0.006 0.000 3.071 55 K HA -0.239 4.081 4.320 0.000 0.000 0.262 55 K C 0.491 177.086 176.600 -0.009 0.000 0.977 55 K CA 1.434 57.716 56.287 -0.007 0.000 0.721 55 K CB -2.610 29.885 32.500 -0.009 0.000 1.293 55 K HN 0.875 nan 8.250 nan 0.000 0.475 56 D N -2.723 117.673 120.400 -0.008 0.000 3.079 56 D HA -0.121 4.520 4.640 0.000 0.000 0.214 56 D C -0.144 176.146 176.300 -0.016 0.000 1.145 56 D CA 1.982 55.976 54.000 -0.010 0.000 0.958 56 D CB -0.517 40.278 40.800 -0.010 0.000 1.117 56 D HN 0.806 nan 8.370 nan 0.000 0.416 57 K N 1.045 121.435 120.400 -0.017 0.000 2.240 57 K HA 0.419 4.739 4.320 0.000 0.000 0.271 57 K C 0.347 176.934 176.600 -0.021 0.000 1.018 57 K CA -0.646 55.628 56.287 -0.022 0.000 0.874 57 K CB 0.983 33.468 32.500 -0.024 0.000 1.098 57 K HN 0.297 nan 8.250 nan 0.000 0.458 58 I N 3.205 123.761 120.570 -0.024 0.000 2.556 58 I HA 0.079 4.249 4.170 0.000 0.000 0.284 58 I C 0.338 176.438 176.117 -0.028 0.000 1.114 58 I CA -0.066 61.222 61.300 -0.020 0.000 1.418 58 I CB 0.735 38.724 38.000 -0.019 0.000 1.394 58 I HN 0.475 nan 8.210 nan 0.000 0.552 59 V N 3.271 123.169 119.914 -0.026 0.000 3.432 59 V HA 0.647 4.767 4.120 0.000 0.000 0.298 59 V C 0.473 176.539 176.094 -0.048 0.000 1.464 59 V CA 0.382 62.657 62.300 -0.042 0.000 1.046 59 V CB -0.320 31.480 31.823 -0.039 0.000 0.887 59 V HN 1.001 nan 8.190 nan 0.000 0.441 60 G N -0.782 108.002 108.800 -0.027 0.000 2.703 60 G HA2 0.594 4.554 3.960 0.000 0.000 0.294 60 G HA3 0.594 4.554 3.960 0.000 0.000 0.294 60 G C -2.070 172.844 174.900 0.024 0.000 1.451 60 G CA -0.186 44.902 45.100 -0.020 0.000 0.869 60 G HN 0.780 nan 8.290 nan 0.000 0.516 61 V N 1.578 121.519 119.914 0.046 0.000 2.851 61 V HA 0.830 4.950 4.120 0.000 0.000 0.307 61 V C -1.547 174.633 176.094 0.142 0.000 1.129 61 V CA -0.823 61.547 62.300 0.116 0.000 0.932 61 V CB 1.762 33.673 31.823 0.147 0.000 1.024 61 V HN 0.963 nan 8.190 nan 0.000 0.426 62 L N 6.326 127.653 121.223 0.172 0.000 2.381 62 L HA 0.729 5.069 4.340 0.000 0.000 0.274 62 L C -1.513 175.428 176.870 0.117 0.000 0.988 62 L CA -0.335 54.605 54.840 0.167 0.000 0.824 62 L CB 1.730 43.886 42.059 0.161 0.000 1.263 62 L HN 0.868 nan 8.230 nan 0.000 0.410 63 D N 3.745 124.146 120.400 0.003 0.000 2.391 63 D HA 0.324 4.964 4.640 0.000 0.000 0.245 63 D C -1.316 174.915 176.300 -0.114 0.000 1.069 63 D CA -0.231 53.585 54.000 -0.306 0.000 0.831 63 D CB 1.605 41.967 40.800 -0.730 0.000 1.204 63 D HN 0.396 nan 8.370 nan 0.000 0.503 64 Y N -0.211 120.015 120.300 -0.124 0.000 2.499 64 Y HA 0.709 5.259 4.550 0.000 0.000 0.347 64 Y C -0.829 175.109 175.900 0.063 0.000 0.987 64 Y CA -1.048 57.042 58.100 -0.016 0.000 1.044 64 Y CB 1.928 40.413 38.460 0.041 0.000 1.245 64 Y HN 0.554 nan 8.280 nan 0.000 0.461 65 S N 0.714 116.538 115.700 0.208 0.000 2.567 65 S HA 0.513 4.983 4.470 0.000 0.000 0.270 65 S C -1.267 173.399 174.600 0.110 0.000 1.152 65 S CA -1.065 57.230 58.200 0.159 0.000 0.835 65 S CB 0.982 64.201 63.200 0.031 0.000 1.115 65 S HN 0.822 nan 8.310 nan 0.000 0.459 66 S N 1.356 117.145 115.700 0.148 0.000 2.563 66 S HA 0.058 4.528 4.470 0.000 0.000 0.294 66 S C 1.224 175.788 174.600 -0.059 0.000 1.279 66 S CA -0.378 57.876 58.200 0.091 0.000 1.069 66 S CB 0.290 63.599 63.200 0.181 0.000 0.828 66 S HN 0.803 nan 8.310 nan 0.000 0.497 67 L N 4.329 125.438 121.223 -0.191 0.000 2.275 67 L HA 0.112 4.452 4.340 0.000 0.000 0.215 67 L C -0.613 175.882 176.870 -0.626 0.000 1.119 67 L CA 1.678 56.252 54.840 -0.443 0.000 0.790 67 L CB -0.254 41.420 42.059 -0.642 0.000 0.919 67 L HN 0.634 nan 8.230 nan 0.000 0.443 68 Y N -1.531 118.673 120.300 -0.160 0.000 2.457 68 Y HA 0.417 4.967 4.550 0.000 0.000 0.343 68 Y C -1.612 174.113 175.900 -0.291 0.000 0.994 68 Y CA -2.395 55.495 58.100 -0.351 0.000 1.031 68 Y CB 0.722 38.673 38.460 -0.849 0.000 1.246 68 Y HN -0.199 nan 8.280 nan 0.000 0.449 69 P HA -0.059 nan 4.420 nan 0.000 0.221 69 P C -0.316 177.052 177.300 0.113 0.000 1.150 69 P CA 0.960 64.120 63.100 0.100 0.000 0.800 69 P CB 0.096 31.920 31.700 0.206 0.000 0.787 70 F N -3.192 116.842 119.950 0.141 0.000 2.403 70 F HA 0.564 5.091 4.527 0.000 0.000 0.326 70 F C -1.621 174.239 175.800 0.100 0.000 1.081 70 F CA -3.162 54.892 58.000 0.090 0.000 1.041 70 F CB -0.790 38.237 39.000 0.046 0.000 1.234 70 F HN -0.351 nan 8.300 nan 0.000 0.503 71 P HA -0.180 nan 4.420 nan 0.000 0.216 71 P C 1.738 179.140 177.300 0.168 0.000 1.153 71 P CA 2.369 65.559 63.100 0.149 0.000 0.848 71 P CB -0.165 31.616 31.700 0.136 0.000 0.787 72 S N -1.123 114.744 115.700 0.278 0.000 2.465 72 S HA -0.060 4.410 4.470 0.000 0.000 0.241 72 S C 1.749 176.484 174.600 0.224 0.000 1.000 72 S CA 1.334 59.684 58.200 0.250 0.000 0.964 72 S CB -1.451 61.914 63.200 0.276 0.000 0.763 72 S HN 0.255 nan 8.310 nan 0.000 0.512 73 G N 0.975 109.778 108.800 0.005 0.000 3.863 73 G HA2 0.268 4.228 3.960 0.000 0.000 0.290 73 G HA3 0.268 4.228 3.960 0.000 0.000 0.290 73 G C 0.873 175.804 174.900 0.051 0.000 1.018 73 G CA 0.059 45.103 45.100 -0.092 0.000 0.824 73 G HN 0.668 nan 8.290 nan 0.000 0.507 74 Q N 0.360 120.238 119.800 0.130 0.000 2.482 74 Q HA -0.057 4.283 4.340 0.000 0.000 0.209 74 Q C 1.360 177.513 176.000 0.254 0.000 0.961 74 Q CA 0.679 56.574 55.803 0.153 0.000 0.945 74 Q CB -0.456 28.349 28.738 0.112 0.000 1.012 74 Q HN 0.648 nan 8.270 nan 0.000 0.515 75 H N -0.186 118.996 119.070 0.188 0.000 2.529 75 H HA 0.380 4.936 4.556 0.000 0.000 0.277 75 H C -0.013 175.521 175.328 0.344 0.000 1.004 75 H CA -0.379 55.805 56.048 0.226 0.000 1.167 75 H CB 0.068 29.904 29.762 0.122 0.000 1.445 75 H HN 0.200 nan 8.280 nan 0.000 0.554 76 I N 1.585 122.169 120.570 0.023 0.000 2.436 76 I HA 0.261 4.431 4.170 0.000 0.000 0.289 76 I C -0.638 175.374 176.117 -0.175 0.000 1.010 76 I CA -1.079 60.169 61.300 -0.088 0.000 1.098 76 I CB 2.761 40.651 38.000 -0.183 0.000 1.266 76 I HN -0.086 nan 8.210 nan 0.000 0.434 77 V N 5.523 125.209 119.914 -0.380 0.000 2.769 77 V HA 0.633 4.753 4.120 0.000 0.000 0.312 77 V C -0.270 175.777 176.094 -0.079 0.000 1.058 77 V CA 0.073 62.069 62.300 -0.506 0.000 0.952 77 V CB 2.314 33.475 31.823 -1.102 0.000 1.019 77 V HN 0.863 nan 8.190 nan 0.000 0.445 78 T N 4.709 119.276 114.554 0.022 0.000 2.888 78 T HA 0.872 5.223 4.350 0.000 0.000 0.288 78 T C -1.238 173.605 174.700 0.238 0.000 1.063 78 T CA -0.239 61.940 62.100 0.131 0.000 1.010 78 T CB 1.406 70.264 68.868 -0.018 0.000 1.214 78 T HN 0.919 nan 8.240 nan 0.000 0.533 79 F N -1.416 118.456 119.950 -0.130 0.000 2.773 79 F HA 0.768 5.295 4.527 0.000 0.000 0.314 79 F C -0.621 175.106 175.800 -0.122 0.000 1.160 79 F CA -1.089 56.787 58.000 -0.206 0.000 0.920 79 F CB 0.844 39.507 39.000 -0.561 0.000 1.323 79 F HN 0.793 nan 8.300 nan 0.000 0.457 80 G N 0.895 109.637 108.800 -0.097 0.000 2.519 80 G HA2 0.706 4.666 3.960 0.000 0.000 0.307 80 G HA3 0.706 4.666 3.960 0.000 0.000 0.307 80 G C -2.311 172.674 174.900 0.143 0.000 1.266 80 G CA -1.154 43.893 45.100 -0.089 0.000 0.970 80 G HN 1.053 nan 8.290 nan 0.000 0.481 81 I N 0.293 120.974 120.570 0.184 0.000 2.619 81 I HA 0.748 4.918 4.170 0.000 0.000 0.292 81 I C -0.721 175.447 176.117 0.084 0.000 1.100 81 I CA -1.104 60.299 61.300 0.172 0.000 1.043 81 I CB 2.130 40.243 38.000 0.188 0.000 1.239 81 I HN 0.709 nan 8.210 nan 0.000 0.420 82 A N 6.987 129.803 122.820 -0.006 0.000 2.375 82 A HA 0.722 5.042 4.320 0.000 0.000 0.295 82 A C -1.717 175.760 177.584 -0.179 0.000 1.066 82 A CA -0.442 51.477 52.037 -0.197 0.000 0.722 82 A CB 1.585 20.430 19.000 -0.258 0.000 1.206 82 A HN 0.408 nan 8.150 nan 0.000 0.435 83 V N 2.430 122.198 119.914 -0.242 0.000 2.409 83 V HA 0.589 4.710 4.120 0.000 0.000 0.291 83 V C 0.892 176.866 176.094 -0.199 0.000 1.020 83 V CA -0.371 61.813 62.300 -0.193 0.000 0.848 83 V CB 1.317 33.013 31.823 -0.212 0.000 0.990 83 V HN 1.332 nan 8.190 nan 0.000 0.430 84 A N 3.241 125.968 122.820 -0.154 0.000 2.580 84 A HA 0.015 4.335 4.320 0.000 0.000 0.244 84 A C 1.480 178.980 177.584 -0.140 0.000 1.045 84 A CA 0.801 52.752 52.037 -0.144 0.000 0.761 84 A CB -0.173 18.764 19.000 -0.104 0.000 0.962 84 A HN 1.094 nan 8.150 nan 0.000 0.512 85 E N 2.416 122.527 120.200 -0.148 0.000 2.108 85 E HA -0.307 4.043 4.350 0.000 0.000 0.203 85 E C 1.740 178.278 176.600 -0.103 0.000 1.022 85 E CA 2.159 58.479 56.400 -0.133 0.000 0.823 85 E CB -0.094 29.533 29.700 -0.122 0.000 0.744 85 E HN 0.782 nan 8.360 nan 0.000 0.456 86 K N -0.211 120.137 120.400 -0.087 0.000 2.280 86 K HA -0.136 4.184 4.320 0.000 0.000 0.202 86 K C 0.946 177.507 176.600 -0.064 0.000 1.047 86 K CA 1.431 57.677 56.287 -0.068 0.000 0.942 86 K CB 0.241 32.706 32.500 -0.059 0.000 0.739 86 K HN 0.111 nan 8.250 nan 0.000 0.457 87 E N 0.416 120.572 120.200 -0.074 0.000 2.501 87 E HA 0.065 4.415 4.350 0.000 0.000 0.200 87 E C -0.212 176.344 176.600 -0.074 0.000 1.016 87 E CA 0.005 56.366 56.400 -0.065 0.000 0.921 87 E CB 0.492 30.155 29.700 -0.061 0.000 1.034 87 E HN 0.246 nan 8.360 nan 0.000 0.468 88 R N 0.970 121.416 120.500 -0.090 0.000 2.637 88 R HA 0.248 4.588 4.340 0.000 0.000 0.269 88 R C 0.552 176.809 176.300 -0.072 0.000 1.089 88 R CA -0.597 55.441 56.100 -0.103 0.000 1.177 88 R CB 0.542 30.763 30.300 -0.131 0.000 1.091 88 R HN -0.166 nan 8.270 nan 0.000 0.540 89 R N 0.148 120.608 120.500 -0.067 0.000 4.000 89 R HA -0.198 4.142 4.340 0.000 0.000 0.348 89 R C -0.160 176.128 176.300 -0.020 0.000 1.204 89 R CA 1.317 57.396 56.100 -0.034 0.000 0.987 89 R CB -1.706 28.576 30.300 -0.030 0.000 1.446 89 R HN 0.700 nan 8.270 nan 0.000 0.555 90 K N 0.018 120.403 120.400 -0.025 0.000 2.372 90 K HA 0.226 4.546 4.320 0.000 0.000 0.200 90 K C 1.129 177.728 176.600 -0.001 0.000 1.022 90 K CA 0.557 56.836 56.287 -0.015 0.000 1.125 90 K CB 0.691 33.178 32.500 -0.022 0.000 0.855 90 K HN 0.394 nan 8.250 nan 0.000 0.524 91 G N 2.283 111.089 108.800 0.011 0.000 2.159 91 G HA2 -0.292 3.668 3.960 0.000 0.000 0.256 91 G HA3 -0.292 3.668 3.960 0.000 0.000 0.256 91 G C 0.707 175.631 174.900 0.040 0.000 0.977 91 G CA 0.458 45.579 45.100 0.036 0.000 0.652 91 G HN 0.489 nan 8.290 nan 0.000 0.531 92 I N 0.064 120.642 120.570 0.014 0.000 2.439 92 I HA 0.148 4.318 4.170 0.000 0.000 0.251 92 I C 2.240 178.376 176.117 0.033 0.000 1.139 92 I CA 2.010 63.318 61.300 0.014 0.000 1.438 92 I CB -0.640 37.353 38.000 -0.011 0.000 1.085 92 I HN 0.127 nan 8.210 nan 0.000 0.427 93 G N 1.514 110.322 108.800 0.012 0.000 2.480 93 G HA2 -0.334 3.626 3.960 0.000 0.000 0.216 93 G HA3 -0.334 3.626 3.960 0.000 0.000 0.216 93 G C 1.823 176.891 174.900 0.280 0.000 1.200 93 G CA 1.005 46.127 45.100 0.038 0.000 0.782 93 G HN 0.472 nan 8.290 nan 0.000 0.554 94 R N 0.726 121.430 120.500 0.339 0.000 2.127 94 R HA -0.017 4.323 4.340 0.000 0.000 0.238 94 R C 2.724 179.090 176.300 0.110 0.000 1.134 94 R CA 1.623 57.842 56.100 0.198 0.000 0.975 94 R CB -0.381 29.980 30.300 0.102 0.000 0.865 94 R HN 0.314 nan 8.270 nan 0.000 0.447 95 A N 0.908 123.783 122.820 0.092 0.000 1.897 95 A HA -0.073 4.247 4.320 0.000 0.000 0.215 95 A C 2.162 179.789 177.584 0.072 0.000 1.181 95 A CA 0.973 53.047 52.037 0.062 0.000 0.620 95 A CB -0.425 18.604 19.000 0.048 0.000 0.821 95 A HN 0.337 nan 8.150 nan 0.000 0.443 96 L N -0.555 120.722 121.223 0.091 0.000 2.012 96 L HA -0.179 4.161 4.340 0.000 0.000 0.210 96 L C 2.545 179.484 176.870 0.115 0.000 1.073 96 L CA 1.218 56.121 54.840 0.104 0.000 0.748 96 L CB -0.487 41.637 42.059 0.107 0.000 0.891 96 L HN 0.245 nan 8.230 nan 0.000 0.431 97 V N -0.689 119.302 119.914 0.127 0.000 2.343 97 V HA -0.259 3.861 4.120 0.000 0.000 0.247 97 V C 2.542 178.671 176.094 0.059 0.000 1.051 97 V CA 1.477 63.840 62.300 0.105 0.000 1.036 97 V CB -0.516 31.385 31.823 0.130 0.000 0.654 97 V HN 0.496 nan 8.190 nan 0.000 0.451 98 Q N -0.557 119.258 119.800 0.025 0.000 2.124 98 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 98 Q C 2.263 178.240 176.000 -0.038 0.000 0.977 98 Q CA 1.620 57.407 55.803 -0.025 0.000 0.850 98 Q CB -0.288 28.443 28.738 -0.011 0.000 0.901 98 Q HN 0.575 nan 8.270 nan 0.000 0.429 99 I N 0.374 120.948 120.570 0.008 0.000 2.202 99 I HA -0.266 3.904 4.170 0.000 0.000 0.242 99 I C 2.308 178.403 176.117 -0.036 0.000 1.091 99 I CA 1.072 62.375 61.300 0.004 0.000 1.368 99 I CB -0.384 37.648 38.000 0.052 0.000 1.058 99 I HN 0.071 nan 8.210 nan 0.000 0.410 100 F N 1.681 121.533 119.950 -0.162 0.000 2.065 100 F HA -0.300 4.227 4.527 0.000 0.000 0.298 100 F C 2.132 177.718 175.800 -0.357 0.000 1.112 100 F CA 1.735 59.546 58.000 -0.316 0.000 1.212 100 F CB -0.542 38.223 39.000 -0.392 0.000 0.975 100 F HN -0.092 nan 8.300 nan 0.000 0.476 101 L N 1.200 122.041 121.223 -0.637 0.000 2.012 101 L HA -0.269 4.072 4.340 0.000 0.000 0.210 101 L C 2.281 178.867 176.870 -0.472 0.000 1.073 101 L CA 1.807 56.231 54.840 -0.694 0.000 0.748 101 L CB -1.635 40.175 42.059 -0.415 0.000 0.891 101 L HN 0.338 nan 8.230 nan 0.000 0.431 102 N N -0.796 117.726 118.700 -0.297 0.000 2.396 102 N HA -0.168 4.572 4.740 0.000 0.000 0.180 102 N C 1.564 176.954 175.510 -0.200 0.000 1.028 102 N CA 0.491 53.425 53.050 -0.194 0.000 0.893 102 N CB 0.289 38.708 38.487 -0.113 0.000 0.967 102 N HN 0.320 nan 8.380 nan 0.000 0.440 103 E N 0.823 120.862 120.200 -0.269 0.000 2.274 103 E HA -0.079 4.271 4.350 0.000 0.000 0.194 103 E C 1.716 178.158 176.600 -0.262 0.000 0.996 103 E CA 0.593 56.853 56.400 -0.234 0.000 0.840 103 E CB 0.248 29.801 29.700 -0.245 0.000 0.772 103 E HN 0.263 nan 8.360 nan 0.000 0.491 104 V N -1.993 117.693 119.914 -0.380 0.000 3.556 104 V HA 0.173 4.293 4.120 0.000 0.000 0.287 104 V C 1.632 177.659 176.094 -0.111 0.000 1.422 104 V CA 0.441 62.605 62.300 -0.226 0.000 1.038 104 V CB -0.119 31.454 31.823 -0.416 0.000 0.850 104 V HN 0.196 nan 8.190 nan 0.000 0.437 105 K N 2.473 122.772 120.400 -0.168 0.000 2.519 105 K HA -0.061 4.259 4.320 0.000 0.000 0.196 105 K C 1.524 178.094 176.600 -0.050 0.000 1.041 105 K CA 1.788 58.021 56.287 -0.091 0.000 0.954 105 K CB -0.389 32.056 32.500 -0.091 0.000 0.774 105 K HN 0.663 nan 8.250 nan 0.000 0.480 106 S N 0.178 115.840 115.700 -0.064 0.000 2.506 106 S HA 0.076 4.546 4.470 0.000 0.000 0.219 106 S C 0.568 175.115 174.600 -0.089 0.000 1.031 106 S CA -0.216 57.946 58.200 -0.064 0.000 0.911 106 S CB 0.300 63.461 63.200 -0.066 0.000 0.812 106 S HN 0.259 nan 8.310 nan 0.000 0.497 107 D N -0.092 120.226 120.400 -0.136 0.000 2.469 107 D HA 0.331 4.971 4.640 0.000 0.000 0.215 107 D C -0.871 175.125 176.300 -0.505 0.000 1.154 107 D CA 0.118 53.931 54.000 -0.312 0.000 0.832 107 D CB 0.395 40.946 40.800 -0.416 0.000 1.008 107 D HN 0.346 nan 8.370 nan 0.000 0.506 108 Y N -0.062 120.226 120.300 -0.020 0.000 2.625 108 Y HA 0.306 4.856 4.550 0.000 0.000 0.338 108 Y C 0.797 176.710 175.900 0.022 0.000 1.123 108 Y CA -0.783 57.325 58.100 0.013 0.000 1.046 108 Y CB 1.548 39.998 38.460 -0.016 0.000 1.299 108 Y HN -0.368 nan 8.280 nan 0.000 0.464 109 Q N 0.456 120.413 119.800 0.263 0.000 2.189 109 Q HA 0.284 4.624 4.340 0.000 0.000 0.223 109 Q C -0.487 175.596 176.000 0.138 0.000 0.828 109 Q CA 0.013 55.915 55.803 0.166 0.000 0.967 109 Q CB 1.770 30.615 28.738 0.177 0.000 1.139 109 Q HN 0.387 nan 8.270 nan 0.000 0.497 110 K N 0.684 121.170 120.400 0.144 0.000 2.569 110 K HA 0.379 4.699 4.320 0.000 0.000 0.259 110 K C -1.779 174.844 176.600 0.038 0.000 0.932 110 K CA -0.384 55.947 56.287 0.075 0.000 0.833 110 K CB 2.366 34.910 32.500 0.073 0.000 1.340 110 K HN -0.146 nan 8.250 nan 0.000 0.429 111 V N 4.757 124.706 119.914 0.059 0.000 2.513 111 V HA 0.598 4.718 4.120 0.000 0.000 0.299 111 V C -0.400 175.773 176.094 0.131 0.000 1.035 111 V CA -0.903 61.476 62.300 0.132 0.000 0.889 111 V CB 1.454 33.433 31.823 0.260 0.000 0.988 111 V HN 0.706 nan 8.190 nan 0.000 0.440 112 L N 6.257 127.557 121.223 0.128 0.000 2.401 112 L HA 0.847 5.187 4.340 0.000 0.000 0.266 112 L C -1.040 175.857 176.870 0.044 0.000 0.991 112 L CA -0.447 54.434 54.840 0.070 0.000 0.818 112 L CB 1.946 43.998 42.059 -0.013 0.000 1.321 112 L HN 0.806 nan 8.230 nan 0.000 0.413 113 I N -1.262 119.293 120.570 -0.025 0.000 3.004 113 I HA 0.489 4.659 4.170 0.000 0.000 0.305 113 I C -1.392 174.621 176.117 -0.174 0.000 1.312 113 I CA -0.862 60.359 61.300 -0.131 0.000 0.992 113 I CB 2.347 40.136 38.000 -0.353 0.000 1.282 113 I HN 0.518 nan 8.210 nan 0.000 0.449 114 H N 2.308 121.321 119.070 -0.096 0.000 2.463 114 H HA 0.728 5.284 4.556 0.000 0.000 0.332 114 H C -1.084 174.243 175.328 -0.003 0.000 1.127 114 H CA -0.684 55.353 56.048 -0.018 0.000 1.238 114 H CB 2.792 32.546 29.762 -0.013 0.000 1.478 114 H HN 0.384 nan 8.280 nan 0.000 0.499 115 V N 4.731 124.759 119.914 0.190 0.000 2.623 115 V HA 0.142 4.262 4.120 0.000 0.000 0.304 115 V C 0.108 176.325 176.094 0.204 0.000 1.054 115 V CA -0.787 61.630 62.300 0.196 0.000 0.882 115 V CB 2.375 34.358 31.823 0.265 0.000 1.002 115 V HN 0.557 nan 8.190 nan 0.000 0.424 116 L N 3.252 124.566 121.223 0.152 0.000 2.456 116 L HA 0.153 4.493 4.340 0.000 0.000 0.272 116 L C 1.752 178.716 176.870 0.157 0.000 1.189 116 L CA 0.224 55.152 54.840 0.147 0.000 0.846 116 L CB 1.268 43.376 42.059 0.082 0.000 1.111 116 L HN 0.940 nan 8.230 nan 0.000 0.475 117 S N -0.794 115.002 115.700 0.159 0.000 2.515 117 S HA -0.128 4.343 4.470 0.000 0.000 0.231 117 S C 1.698 176.364 174.600 0.110 0.000 0.987 117 S CA 0.623 58.908 58.200 0.142 0.000 0.936 117 S CB -0.194 63.085 63.200 0.132 0.000 0.766 117 S HN 0.816 nan 8.310 nan 0.000 0.528 118 S N 1.278 117.036 115.700 0.097 0.000 2.522 118 S HA 0.081 4.551 4.470 0.000 0.000 0.227 118 S C 0.791 175.424 174.600 0.056 0.000 0.986 118 S CA 0.180 58.419 58.200 0.065 0.000 0.929 118 S CB -0.596 62.632 63.200 0.045 0.000 0.769 118 S HN 0.475 nan 8.310 nan 0.000 0.529 119 N N 1.532 120.277 118.700 0.076 0.000 3.194 119 N HA 0.267 5.007 4.740 0.000 0.000 0.271 119 N C 0.478 176.027 175.510 0.066 0.000 1.308 119 N CA -0.252 52.837 53.050 0.065 0.000 1.042 119 N CB 0.834 39.372 38.487 0.086 0.000 1.310 119 N HN 0.272 nan 8.380 nan 0.000 0.502 120 Q N 0.635 120.465 119.800 0.050 0.000 2.369 120 Q HA 0.068 4.408 4.340 0.000 0.000 0.206 120 Q C 1.141 177.155 176.000 0.023 0.000 0.963 120 Q CA 1.108 56.941 55.803 0.050 0.000 0.894 120 Q CB 0.254 29.020 28.738 0.046 0.000 0.965 120 Q HN 0.555 nan 8.270 nan 0.000 0.475 121 E N -0.532 119.665 120.200 -0.004 0.000 2.012 121 E HA -0.246 4.104 4.350 0.000 0.000 0.197 121 E C 1.830 178.399 176.600 -0.051 0.000 1.007 121 E CA 1.167 57.543 56.400 -0.039 0.000 0.816 121 E CB -0.243 29.408 29.700 -0.081 0.000 0.762 121 E HN 0.471 nan 8.360 nan 0.000 0.451 122 A N 0.961 123.742 122.820 -0.065 0.000 1.917 122 A HA -0.199 4.121 4.320 0.000 0.000 0.219 122 A C 2.515 180.087 177.584 -0.021 0.000 1.182 122 A CA 1.586 53.564 52.037 -0.098 0.000 0.633 122 A CB -0.939 18.083 19.000 0.037 0.000 0.819 122 A HN 0.146 nan 8.150 nan 0.000 0.448 123 V N 0.144 120.090 119.914 0.052 0.000 2.231 123 V HA -0.349 3.771 4.120 0.000 0.000 0.250 123 V C 2.585 178.668 176.094 -0.018 0.000 1.058 123 V CA 2.399 64.717 62.300 0.030 0.000 1.022 123 V CB -0.856 31.030 31.823 0.104 0.000 0.640 123 V HN 0.618 nan 8.190 nan 0.000 0.445 124 L N -1.364 119.864 121.223 0.009 0.000 2.131 124 L HA -0.178 4.162 4.340 0.000 0.000 0.210 124 L C 2.338 179.199 176.870 -0.015 0.000 1.092 124 L CA 1.664 56.509 54.840 0.008 0.000 0.759 124 L CB -0.593 41.478 42.059 0.020 0.000 0.903 124 L HN 0.411 nan 8.230 nan 0.000 0.435 125 F N -0.268 119.543 119.950 -0.232 0.000 2.146 125 F HA -0.228 4.299 4.527 0.000 0.000 0.298 125 F C 2.226 177.795 175.800 -0.385 0.000 1.096 125 F CA 1.390 59.189 58.000 -0.335 0.000 1.275 125 F CB -0.225 38.486 39.000 -0.480 0.000 1.008 125 F HN -0.066 nan 8.300 nan 0.000 0.480 126 Y N 0.792 120.900 120.300 -0.320 0.000 2.263 126 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 126 Y C 2.369 178.091 175.900 -0.296 0.000 1.130 126 Y CA 1.206 58.972 58.100 -0.556 0.000 1.179 126 Y CB -0.876 37.144 38.460 -0.734 0.000 0.998 126 Y HN -0.005 nan 8.280 nan 0.000 0.532 127 K N 0.018 120.384 120.400 -0.056 0.000 2.057 127 K HA -0.224 4.096 4.320 0.000 0.000 0.207 127 K C 2.110 178.728 176.600 0.029 0.000 1.049 127 K CA 1.567 57.885 56.287 0.051 0.000 0.931 127 K CB -0.131 32.408 32.500 0.065 0.000 0.714 127 K HN -0.025 nan 8.250 nan 0.000 0.440 128 K N 1.570 121.936 120.400 -0.057 0.000 2.063 128 K HA -0.089 4.231 4.320 0.000 0.000 0.208 128 K C 1.620 178.183 176.600 -0.062 0.000 1.048 128 K CA 1.322 57.569 56.287 -0.067 0.000 0.928 128 K CB -0.228 32.206 32.500 -0.109 0.000 0.713 128 K HN 0.087 nan 8.250 nan 0.000 0.442 129 L N -0.974 120.171 121.223 -0.131 0.000 2.552 129 L HA 0.107 4.447 4.340 0.000 0.000 0.227 129 L C 1.002 178.052 176.870 0.300 0.000 1.146 129 L CA 0.583 55.416 54.840 -0.012 0.000 0.858 129 L CB -0.299 41.640 42.059 -0.200 0.000 0.969 129 L HN 0.612 nan 8.230 nan 0.000 0.451 130 G N -0.384 108.603 108.800 0.311 0.000 2.132 130 G HA2 -0.281 3.679 3.960 0.000 0.000 0.234 130 G HA3 -0.281 3.679 3.960 0.000 0.000 0.234 130 G C 0.128 175.302 174.900 0.456 0.000 0.989 130 G CA -0.546 44.760 45.100 0.343 0.000 0.676 130 G HN 0.204 nan 8.290 nan 0.000 0.522 131 F N 1.765 121.877 119.950 0.270 0.000 2.429 131 F HA 0.336 4.863 4.527 0.000 0.000 0.348 131 F C 0.886 176.864 175.800 0.298 0.000 1.109 131 F CA -0.411 57.778 58.000 0.315 0.000 1.232 131 F CB 0.671 39.839 39.000 0.279 0.000 1.157 131 F HN 0.083 nan 8.300 nan 0.000 0.564 132 D N 3.248 123.856 120.400 0.347 0.000 2.193 132 D HA 0.176 4.816 4.640 0.000 0.000 0.249 132 D C -0.597 175.820 176.300 0.194 0.000 1.034 132 D CA -0.673 53.472 54.000 0.243 0.000 0.902 132 D CB 2.489 43.333 40.800 0.072 0.000 1.182 132 D HN 0.219 nan 8.370 nan 0.000 0.436 133 L N 2.015 123.243 121.223 0.009 0.000 2.515 133 L HA 0.008 4.348 4.340 0.000 0.000 0.281 133 L C 1.339 178.060 176.870 -0.247 0.000 1.131 133 L CA 0.533 55.102 54.840 -0.451 0.000 0.905 133 L CB -0.196 41.664 42.059 -0.331 0.000 1.246 133 L HN 0.471 nan 8.230 nan 0.000 0.463 134 E N 3.724 123.776 120.200 -0.247 0.000 2.170 134 E HA 0.224 4.574 4.350 0.000 0.000 0.191 134 E C 0.057 176.582 176.600 -0.125 0.000 0.981 134 E CA 0.732 57.052 56.400 -0.134 0.000 0.830 134 E CB 0.350 29.996 29.700 -0.090 0.000 0.775 134 E HN 0.768 nan 8.360 nan 0.000 0.470 135 A N 0.076 122.795 122.820 -0.168 0.000 2.608 135 A HA 0.562 4.882 4.320 0.000 0.000 0.292 135 A C -1.349 176.170 177.584 -0.108 0.000 1.066 135 A CA -0.726 51.246 52.037 -0.108 0.000 0.676 135 A CB 1.438 20.395 19.000 -0.072 0.000 1.277 135 A HN 0.108 nan 8.150 nan 0.000 0.413 136 R N 2.049 122.514 120.500 -0.057 0.000 2.473 136 R HA 0.567 4.907 4.340 0.000 0.000 0.303 136 R C -1.751 174.548 176.300 -0.002 0.000 1.002 136 R CA -0.533 55.552 56.100 -0.025 0.000 0.884 136 R CB 0.627 30.917 30.300 -0.016 0.000 1.173 136 R HN 0.687 nan 8.270 nan 0.000 0.464 137 L N 4.016 125.251 121.223 0.020 0.000 2.283 137 L HA 0.250 4.590 4.340 0.000 0.000 0.287 137 L C 0.712 177.584 176.870 0.003 0.000 1.073 137 L CA -0.426 54.419 54.840 0.008 0.000 0.822 137 L CB 1.409 43.476 42.059 0.015 0.000 1.186 137 L HN 0.576 nan 8.230 nan 0.000 0.436 138 T N 3.983 118.527 114.554 -0.016 0.000 2.832 138 T HA 0.138 4.488 4.350 0.000 0.000 0.296 138 T C 0.624 175.299 174.700 -0.042 0.000 0.968 138 T CA -0.219 61.873 62.100 -0.013 0.000 1.107 138 T CB 0.135 68.989 68.868 -0.024 0.000 0.916 138 T HN 0.699 nan 8.240 nan 0.000 0.517 139 K N 2.942 123.343 120.400 0.001 0.000 3.077 139 K HA -0.217 4.103 4.320 0.000 0.000 0.264 139 K C 0.899 177.494 176.600 -0.009 0.000 1.008 139 K CA 0.442 56.733 56.287 0.007 0.000 0.740 139 K CB -0.809 31.541 32.500 -0.250 0.000 1.273 139 K HN 0.613 nan 8.250 nan 0.000 0.477 140 Q N -0.199 119.558 119.800 -0.072 0.000 2.167 140 Q HA 0.069 4.409 4.340 0.000 0.000 0.202 140 Q C -0.156 175.464 176.000 -0.633 0.000 0.970 140 Q CA 1.562 57.108 55.803 -0.427 0.000 0.855 140 Q CB 0.319 28.718 28.738 -0.565 0.000 0.911 140 Q HN 0.374 nan 8.270 nan 0.000 0.438 141 F N -1.331 118.750 119.950 0.218 0.000 2.578 141 F HA 0.366 4.893 4.527 0.000 0.000 0.311 141 F C -0.943 175.015 175.800 0.263 0.000 1.094 141 F CA -1.325 56.794 58.000 0.200 0.000 0.923 141 F CB 1.338 40.397 39.000 0.099 0.000 1.230 141 F HN -0.235 nan 8.300 nan 0.000 0.450 142 F N 4.579 124.649 119.950 0.200 0.000 2.332 142 F HA 0.740 5.267 4.527 0.000 0.000 0.368 142 F C -1.360 174.420 175.800 -0.033 0.000 1.110 142 F CA -0.850 57.100 58.000 -0.082 0.000 1.087 142 F CB 0.466 39.297 39.000 -0.282 0.000 1.235 142 F HN 0.254 nan 8.300 nan 0.000 0.470 143 L N 5.975 126.901 121.223 -0.495 0.000 2.410 143 L HA 0.400 4.740 4.340 0.000 0.000 0.270 143 L C -0.028 176.568 176.870 -0.456 0.000 0.983 143 L CA -1.167 53.463 54.840 -0.350 0.000 0.822 143 L CB 2.124 44.093 42.059 -0.151 0.000 1.285 143 L HN 0.488 nan 8.230 nan 0.000 0.409 144 K N 2.522 122.718 120.400 -0.340 0.000 3.148 144 K HA -0.240 4.080 4.320 0.000 0.000 0.267 144 K C 0.900 177.297 176.600 -0.339 0.000 0.996 144 K CA 0.697 56.830 56.287 -0.257 0.000 0.737 144 K CB -1.221 31.183 32.500 -0.160 0.000 1.308 144 K HN 1.190 nan 8.250 nan 0.000 0.470 145 G N -0.498 107.970 108.800 -0.552 0.000 2.184 145 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 145 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 145 G C -0.137 174.457 174.900 -0.509 0.000 0.975 145 G CA 0.907 45.757 45.100 -0.416 0.000 0.642 145 G HN 0.476 nan 8.290 nan 0.000 0.536 146 Q N -1.306 117.992 119.800 -0.836 0.000 2.456 146 Q HA 0.652 4.992 4.340 0.000 0.000 0.283 146 Q C -1.021 174.715 176.000 -0.441 0.000 1.084 146 Q CA -1.094 54.474 55.803 -0.392 0.000 0.801 146 Q CB 1.569 30.225 28.738 -0.137 0.000 1.434 146 Q HN 0.223 nan 8.270 nan 0.000 0.419 147 Y N 0.051 120.461 120.300 0.183 0.000 2.304 147 Y HA 0.434 4.984 4.550 0.000 0.000 0.327 147 Y C 0.055 176.030 175.900 0.126 0.000 1.209 147 Y CA -0.295 57.947 58.100 0.237 0.000 1.299 147 Y CB 0.992 39.596 38.460 0.239 0.000 1.249 147 Y HN 0.274 nan 8.280 nan 0.000 0.519 148 V N 2.778 122.888 119.914 0.327 0.000 2.962 148 V HA 0.303 4.423 4.120 0.000 0.000 0.313 148 V C -0.865 175.382 176.094 0.255 0.000 1.099 148 V CA -1.132 61.313 62.300 0.242 0.000 0.971 148 V CB 2.303 34.249 31.823 0.206 0.000 1.028 148 V HN 0.636 nan 8.190 nan 0.000 0.430 149 D N 1.497 122.017 120.400 0.199 0.000 2.253 149 D HA 0.392 5.032 4.640 0.000 0.000 0.249 149 D C -0.742 175.699 176.300 0.235 0.000 1.049 149 D CA -0.157 53.945 54.000 0.170 0.000 0.929 149 D CB 1.398 42.267 40.800 0.115 0.000 1.176 149 D HN 0.522 nan 8.370 nan 0.000 0.437 150 D N 0.691 121.224 120.400 0.222 0.000 2.349 150 D HA 0.315 4.955 4.640 0.000 0.000 0.232 150 D C -0.880 175.522 176.300 0.170 0.000 1.071 150 D CA -0.434 53.744 54.000 0.297 0.000 0.832 150 D CB 0.443 41.479 40.800 0.393 0.000 1.086 150 D HN 0.155 nan 8.370 nan 0.000 0.504 151 L N 4.223 125.534 121.223 0.147 0.000 2.295 151 L HA 0.508 4.848 4.340 0.000 0.000 0.285 151 L C 0.109 176.943 176.870 -0.060 0.000 1.035 151 L CA -0.809 54.043 54.840 0.021 0.000 0.806 151 L CB 1.576 43.678 42.059 0.072 0.000 1.214 151 L HN 0.263 nan 8.230 nan 0.000 0.426 152 I N 2.790 123.228 120.570 -0.219 0.000 2.339 152 I HA 0.324 4.494 4.170 0.000 0.000 0.290 152 I C -0.877 175.060 176.117 -0.300 0.000 0.994 152 I CA -0.504 60.627 61.300 -0.281 0.000 1.191 152 I CB 1.119 38.942 38.000 -0.296 0.000 1.343 152 I HN 0.435 nan 8.210 nan 0.000 0.458 153 Y N 3.862 124.112 120.300 -0.084 0.000 2.446 153 Y HA 0.511 5.061 4.550 0.000 0.000 0.338 153 Y C 0.419 176.385 175.900 0.110 0.000 1.055 153 Y CA -0.356 57.769 58.100 0.043 0.000 1.101 153 Y CB 2.221 40.705 38.460 0.039 0.000 1.221 153 Y HN 0.584 nan 8.280 nan 0.000 0.460 154 S N 1.395 117.257 115.700 0.271 0.000 2.564 154 S HA 0.618 5.088 4.470 0.000 0.000 0.274 154 S C -1.970 172.545 174.600 -0.142 0.000 1.124 154 S CA -0.881 57.368 58.200 0.082 0.000 0.869 154 S CB 1.906 65.113 63.200 0.011 0.000 1.105 154 S HN 0.567 nan 8.310 nan 0.000 0.472 155 Y N 1.148 121.182 120.300 -0.445 0.000 2.361 155 Y HA 0.478 5.028 4.550 0.000 0.000 0.337 155 Y C -1.008 174.735 175.900 -0.261 0.000 0.965 155 Y CA -0.569 57.187 58.100 -0.573 0.000 1.091 155 Y CB 1.677 39.508 38.460 -1.048 0.000 1.182 155 Y HN 0.849 nan 8.280 nan 0.000 0.450 156 D N 5.952 126.011 120.400 -0.568 0.000 2.422 156 D HA 0.097 4.737 4.640 0.000 0.000 0.227 156 D C 0.213 176.350 176.300 -0.273 0.000 1.190 156 D CA -0.016 53.790 54.000 -0.324 0.000 0.905 156 D CB 0.737 41.359 40.800 -0.296 0.000 1.034 156 D HN 0.562 nan 8.370 nan 0.000 0.507 157 L N 2.935 124.135 121.223 -0.039 0.000 2.675 157 L HA 0.128 4.468 4.340 0.000 0.000 0.238 157 L C 1.031 177.900 176.870 -0.002 0.000 1.155 157 L CA 0.856 55.722 54.840 0.044 0.000 0.881 157 L CB -1.070 41.035 42.059 0.076 0.000 1.008 157 L HN 0.439 nan 8.230 nan 0.000 0.443 158 E N 0.000 120.174 120.200 -0.043 0.000 2.725 158 E HA 0.000 4.350 4.350 0.000 0.000 0.291 158 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 158 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440