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 1lcl_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLLPVPYTEA ASLSTGSTVT IKGRPLVCFL NEPYLQVDFH TEMKEESDIV DATA SEQUENCE FHFQVCFGRR VVMNSREYGA WKQQVESKNM PFQDGQEFEL SISVLPDKYQ DATA SEQUENCE VMVNGQSSYT FDHRIKPEAV KMVQVWRDIS LTKFNVSYLK R 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.009 0.000 1.055 2 S CA 0.000 58.206 58.200 0.009 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 3 L N 1.365 122.587 121.223 -0.002 0.000 1.978 3 L HA 0.045 4.386 4.340 0.000 0.000 0.218 3 L C 0.541 177.412 176.870 0.001 0.000 1.075 3 L CA 1.587 56.425 54.840 -0.003 0.000 0.767 3 L CB -0.600 41.450 42.059 -0.014 0.000 0.890 3 L HN 0.417 nan 8.230 nan 0.000 0.434 4 L N -0.088 121.121 121.223 -0.022 0.000 2.334 4 L HA 0.352 4.692 4.340 0.000 0.000 0.275 4 L C -2.093 174.810 176.870 0.056 0.000 1.036 4 L CA -2.067 52.760 54.840 -0.021 0.000 0.807 4 L CB 1.069 42.981 42.059 -0.246 0.000 1.231 4 L HN -0.073 nan 8.230 nan 0.000 0.438 5 P HA 0.152 nan 4.420 nan 0.000 0.271 5 P C -1.062 176.355 177.300 0.195 0.000 1.218 5 P CA -0.189 62.997 63.100 0.143 0.000 0.780 5 P CB 1.616 33.394 31.700 0.130 0.000 0.901 6 V N 3.909 123.917 119.914 0.156 0.000 2.638 6 V HA 0.297 4.417 4.120 0.000 0.000 0.306 6 V C -2.129 174.060 176.094 0.158 0.000 1.052 6 V CA -1.675 60.740 62.300 0.192 0.000 0.885 6 V CB 1.224 33.162 31.823 0.192 0.000 0.999 6 V HN 0.551 nan 8.190 nan 0.000 0.424 7 P HA 0.136 nan 4.420 nan 0.000 0.265 7 P C -1.335 176.038 177.300 0.122 0.000 1.193 7 P CA 0.090 63.287 63.100 0.161 0.000 0.765 7 P CB 0.075 31.768 31.700 -0.012 0.000 0.823 8 Y N 2.167 122.483 120.300 0.027 0.000 2.331 8 Y HA 0.451 5.001 4.550 0.000 0.000 0.338 8 Y C -0.376 175.445 175.900 -0.132 0.000 0.992 8 Y CA -0.193 57.868 58.100 -0.066 0.000 1.121 8 Y CB 1.182 39.589 38.460 -0.088 0.000 1.184 8 Y HN 0.276 nan 8.280 nan 0.000 0.469 9 T N 6.489 120.556 114.554 -0.812 0.000 2.848 9 T HA 0.356 4.706 4.350 0.000 0.000 0.285 9 T C -1.391 172.848 174.700 -0.767 0.000 0.995 9 T CA -0.816 60.928 62.100 -0.594 0.000 0.970 9 T CB 1.288 69.940 68.868 -0.360 0.000 0.976 9 T HN 0.675 nan 8.240 nan 0.000 0.441 10 E N 1.607 121.506 120.200 -0.502 0.000 2.275 10 E HA 0.636 4.986 4.350 0.000 0.000 0.270 10 E C -0.818 175.747 176.600 -0.057 0.000 0.882 10 E CA -0.861 55.367 56.400 -0.287 0.000 0.758 10 E CB 1.523 31.112 29.700 -0.185 0.000 1.195 10 E HN 0.764 nan 8.360 nan 0.000 0.419 11 A N 2.664 125.472 122.820 -0.020 0.000 2.462 11 A HA 0.641 4.961 4.320 0.000 0.000 0.243 11 A C -0.314 177.340 177.584 0.118 0.000 1.076 11 A CA 0.581 52.634 52.037 0.027 0.000 0.773 11 A CB 0.476 19.479 19.000 0.004 0.000 1.010 11 A HN 0.670 nan 8.150 nan 0.000 0.493 12 A N 1.443 124.342 122.820 0.131 0.000 2.612 12 A HA 0.753 5.073 4.320 0.000 0.000 0.293 12 A C -0.432 177.256 177.584 0.173 0.000 1.075 12 A CA -0.382 51.790 52.037 0.226 0.000 0.680 12 A CB 1.135 20.253 19.000 0.197 0.000 1.279 12 A HN 1.102 nan 8.150 nan 0.000 0.411 13 S N 0.100 115.965 115.700 0.275 0.000 2.521 13 S HA 0.772 5.242 4.470 0.000 0.000 0.295 13 S C -0.930 173.747 174.600 0.130 0.000 1.098 13 S CA -0.395 57.920 58.200 0.192 0.000 0.999 13 S CB 0.942 64.272 63.200 0.216 0.000 1.034 13 S HN 0.565 nan 8.310 nan 0.000 0.483 14 L N 2.383 123.638 121.223 0.053 0.000 2.354 14 L HA 0.852 5.192 4.340 0.000 0.000 0.264 14 L C -0.157 176.725 176.870 0.019 0.000 1.008 14 L CA -0.600 54.246 54.840 0.010 0.000 0.819 14 L CB 2.245 44.307 42.059 0.006 0.000 1.339 14 L HN 0.817 nan 8.230 nan 0.000 0.420 15 S N -1.045 114.656 115.700 0.002 0.000 2.643 15 S HA 0.414 4.884 4.470 0.000 0.000 0.270 15 S C -0.730 173.857 174.600 -0.022 0.000 1.166 15 S CA -0.851 57.340 58.200 -0.016 0.000 0.815 15 S CB 1.464 64.665 63.200 0.002 0.000 1.139 15 S HN 0.444 nan 8.310 nan 0.000 0.472 16 T N 1.520 116.054 114.554 -0.034 0.000 2.871 16 T HA 0.467 4.817 4.350 0.000 0.000 0.296 16 T C 1.497 176.192 174.700 -0.008 0.000 0.998 16 T CA 1.313 63.400 62.100 -0.022 0.000 1.162 16 T CB -0.167 68.687 68.868 -0.023 0.000 0.947 16 T HN 1.931 nan 8.240 nan 0.000 0.536 17 G N 3.048 111.847 108.800 -0.002 0.000 2.232 17 G HA2 -0.244 3.716 3.960 0.000 0.000 0.226 17 G HA3 -0.244 3.716 3.960 0.000 0.000 0.226 17 G C 0.436 175.328 174.900 -0.013 0.000 0.996 17 G CA -0.080 45.018 45.100 -0.004 0.000 0.626 17 G HN 0.769 nan 8.290 nan 0.000 0.509 18 S N 0.964 116.653 115.700 -0.019 0.000 2.585 18 S HA 0.592 5.062 4.470 0.000 0.000 0.273 18 S C 0.207 174.788 174.600 -0.032 0.000 1.339 18 S CA 0.811 58.977 58.200 -0.057 0.000 1.028 18 S CB 1.414 64.568 63.200 -0.078 0.000 0.906 18 S HN 0.543 nan 8.310 nan 0.000 0.528 19 T N 1.931 116.439 114.554 -0.077 0.000 2.916 19 T HA 0.467 4.817 4.350 0.000 0.000 0.298 19 T C -0.926 173.712 174.700 -0.104 0.000 1.031 19 T CA -0.539 61.535 62.100 -0.045 0.000 0.993 19 T CB 1.366 70.212 68.868 -0.037 0.000 1.045 19 T HN 0.312 nan 8.240 nan 0.000 0.454 20 V N 3.226 123.107 119.914 -0.055 0.000 2.384 20 V HA 0.529 4.649 4.120 0.000 0.000 0.287 20 V C 0.054 176.085 176.094 -0.105 0.000 1.020 20 V CA -0.632 61.584 62.300 -0.140 0.000 0.850 20 V CB 1.611 33.423 31.823 -0.018 0.000 0.987 20 V HN 1.003 nan 8.190 nan 0.000 0.436 21 T N 6.614 121.048 114.554 -0.200 0.000 2.779 21 T HA 0.714 5.064 4.350 0.000 0.000 0.280 21 T C -0.379 174.253 174.700 -0.113 0.000 0.987 21 T CA -0.144 61.897 62.100 -0.099 0.000 0.966 21 T CB 1.044 69.865 68.868 -0.077 0.000 0.933 21 T HN 0.400 nan 8.240 nan 0.000 0.442 22 I N 2.879 123.484 120.570 0.058 0.000 2.466 22 I HA 0.470 4.640 4.170 0.000 0.000 0.289 22 I C -0.181 176.047 176.117 0.184 0.000 1.026 22 I CA -0.772 60.631 61.300 0.171 0.000 1.078 22 I CB 2.080 40.283 38.000 0.338 0.000 1.249 22 I HN 0.307 nan 8.210 nan 0.000 0.429 23 K N 4.387 124.831 120.400 0.073 0.000 2.345 23 K HA 0.836 5.156 4.320 0.000 0.000 0.255 23 K C -0.566 175.903 176.600 -0.218 0.000 0.934 23 K CA -0.428 55.820 56.287 -0.065 0.000 0.801 23 K CB 2.080 34.549 32.500 -0.051 0.000 1.137 23 K HN 0.839 nan 8.250 nan 0.000 0.424 24 G N 2.182 110.590 108.800 -0.653 0.000 2.561 24 G HA2 0.450 4.410 3.960 0.000 0.000 0.310 24 G HA3 0.450 4.410 3.960 0.000 0.000 0.310 24 G C -1.838 172.528 174.900 -0.890 0.000 1.292 24 G CA -0.744 43.980 45.100 -0.626 0.000 0.811 24 G HN 0.524 nan 8.290 nan 0.000 0.482 25 R N -0.160 120.107 120.500 -0.389 0.000 2.604 25 R HA 0.532 4.872 4.340 0.000 0.000 0.270 25 R C -3.031 173.299 176.300 0.051 0.000 1.052 25 R CA -1.440 54.570 56.100 -0.149 0.000 0.902 25 R CB 2.660 32.895 30.300 -0.109 0.000 1.233 25 R HN 0.330 nan 8.270 nan 0.000 0.455 26 P HA 0.075 nan 4.420 nan 0.000 0.269 26 P C 0.259 177.544 177.300 -0.024 0.000 1.209 26 P CA -0.087 62.948 63.100 -0.108 0.000 0.776 26 P CB 0.647 32.117 31.700 -0.384 0.000 0.876 27 L N 1.700 122.929 121.223 0.010 0.000 2.240 27 L HA 0.030 4.370 4.340 0.000 0.000 0.211 27 L C 1.136 178.015 176.870 0.015 0.000 1.106 27 L CA 0.820 55.673 54.840 0.023 0.000 0.793 27 L CB -0.169 41.917 42.059 0.045 0.000 0.927 27 L HN 0.284 nan 8.230 nan 0.000 0.446 28 V N -4.506 115.417 119.914 0.017 0.000 3.158 28 V HA 0.424 4.544 4.120 0.000 0.000 0.311 28 V C 0.026 176.151 176.094 0.051 0.000 1.181 28 V CA -1.909 60.407 62.300 0.027 0.000 1.054 28 V CB 1.326 33.169 31.823 0.033 0.000 1.085 28 V HN 0.180 nan 8.190 nan 0.000 0.446 29 C N 0.233 119.565 119.300 0.053 0.000 2.703 29 C HA 0.421 4.881 4.460 0.000 0.000 0.411 29 C C 1.543 176.664 174.990 0.217 0.000 1.290 29 C CA -0.286 58.782 59.018 0.084 0.000 2.054 29 C CB -0.888 26.871 27.740 0.031 0.000 2.732 29 C HN 0.764 nan 8.230 nan 0.000 0.650 30 F N 0.965 120.879 119.950 -0.061 0.000 2.202 30 F HA -0.045 4.482 4.527 0.000 0.000 0.301 30 F C 2.127 177.907 175.800 -0.032 0.000 1.082 30 F CA 1.532 59.507 58.000 -0.041 0.000 1.313 30 F CB -1.185 37.806 39.000 -0.014 0.000 1.024 30 F HN 0.644 nan 8.300 nan 0.000 0.495 31 L N 0.725 122.047 121.223 0.165 0.000 2.129 31 L HA -0.226 4.114 4.340 0.000 0.000 0.212 31 L C 1.633 178.528 176.870 0.041 0.000 1.087 31 L CA 1.821 56.708 54.840 0.079 0.000 0.757 31 L CB -0.891 41.199 42.059 0.051 0.000 0.896 31 L HN -0.009 nan 8.230 nan 0.000 0.434 32 N N 0.633 119.358 118.700 0.043 0.000 2.383 32 N HA -0.007 4.733 4.740 0.000 0.000 0.192 32 N C -0.370 175.135 175.510 -0.009 0.000 1.141 32 N CA 0.291 53.353 53.050 0.020 0.000 0.851 32 N CB -0.161 38.343 38.487 0.028 0.000 0.976 32 N HN 0.399 nan 8.380 nan 0.000 0.465 33 E N -0.044 120.125 120.200 -0.050 0.000 2.240 33 E HA -0.162 4.188 4.350 0.000 0.000 0.194 33 E C -2.351 174.125 176.600 -0.206 0.000 1.385 33 E CA -0.046 56.247 56.400 -0.177 0.000 0.686 33 E CB -1.108 28.473 29.700 -0.199 0.000 1.125 33 E HN 0.396 nan 8.360 nan 0.000 0.359 34 P HA 0.113 nan 4.420 nan 0.000 0.274 34 P C -0.646 176.612 177.300 -0.070 0.000 1.237 34 P CA 0.158 63.264 63.100 0.011 0.000 0.793 34 P CB 0.569 32.301 31.700 0.053 0.000 0.977 35 Y N 0.023 120.295 120.300 -0.046 0.000 2.587 35 Y HA 0.589 5.139 4.550 0.000 0.000 0.337 35 Y C 0.221 175.980 175.900 -0.236 0.000 1.065 35 Y CA -0.865 57.067 58.100 -0.280 0.000 1.126 35 Y CB 1.816 40.063 38.460 -0.357 0.000 1.279 35 Y HN 0.183 nan 8.280 nan 0.000 0.489 36 L N 2.070 123.088 121.223 -0.341 0.000 2.436 36 L HA 0.575 4.915 4.340 0.000 0.000 0.268 36 L C -1.480 175.139 176.870 -0.417 0.000 0.974 36 L CA -0.488 54.182 54.840 -0.285 0.000 0.826 36 L CB 2.168 43.986 42.059 -0.403 0.000 1.291 36 L HN 0.723 nan 8.230 nan 0.000 0.406 37 Q N 3.250 122.828 119.800 -0.370 0.000 2.331 37 Q HA 0.782 5.122 4.340 0.000 0.000 0.272 37 Q C -2.091 173.864 176.000 -0.075 0.000 1.062 37 Q CA -0.748 54.803 55.803 -0.419 0.000 0.806 37 Q CB 2.505 30.781 28.738 -0.769 0.000 1.312 37 Q HN 0.633 nan 8.270 nan 0.000 0.431 38 V N 3.959 123.862 119.914 -0.018 0.000 2.443 38 V HA 0.440 4.560 4.120 0.000 0.000 0.293 38 V C -1.146 174.938 176.094 -0.016 0.000 1.021 38 V CA -0.709 61.665 62.300 0.124 0.000 0.848 38 V CB 1.824 33.711 31.823 0.107 0.000 0.998 38 V HN 0.782 nan 8.190 nan 0.000 0.424 39 D N 4.501 125.029 120.400 0.214 0.000 2.502 39 D HA 0.451 5.091 4.640 0.000 0.000 0.249 39 D C -0.969 175.531 176.300 0.333 0.000 1.092 39 D CA -0.287 53.787 54.000 0.124 0.000 0.839 39 D CB 2.166 43.087 40.800 0.202 0.000 1.264 39 D HN 0.188 nan 8.370 nan 0.000 0.511 40 F N 2.331 122.276 119.950 -0.008 0.000 2.350 40 F HA 0.218 4.746 4.527 0.000 0.000 0.365 40 F C 1.136 176.931 175.800 -0.009 0.000 1.122 40 F CA -0.472 57.580 58.000 0.087 0.000 1.139 40 F CB 0.321 39.411 39.000 0.151 0.000 1.220 40 F HN 0.139 nan 8.300 nan 0.000 0.499 41 H N 1.019 120.233 119.070 0.239 0.000 2.496 41 H HA 0.183 4.739 4.556 0.000 0.000 0.342 41 H C 1.125 176.504 175.328 0.084 0.000 1.170 41 H CA 0.330 56.447 56.048 0.116 0.000 1.274 41 H CB 1.813 31.604 29.762 0.050 0.000 1.538 41 H HN 0.517 nan 8.280 nan 0.000 0.542 42 T N -1.195 113.455 114.554 0.159 0.000 3.067 42 T HA 0.053 4.403 4.350 0.000 0.000 0.261 42 T C 0.449 175.185 174.700 0.060 0.000 1.110 42 T CA 0.332 62.483 62.100 0.085 0.000 1.113 42 T CB 0.532 69.412 68.868 0.021 0.000 0.917 42 T HN 0.417 nan 8.240 nan 0.000 0.499 43 E N -0.125 120.113 120.200 0.063 0.000 2.433 43 E HA 0.442 4.792 4.350 0.000 0.000 0.273 43 E C 0.508 177.097 176.600 -0.018 0.000 0.950 43 E CA -0.954 55.452 56.400 0.010 0.000 0.796 43 E CB 1.221 30.909 29.700 -0.020 0.000 1.330 43 E HN -0.058 nan 8.360 nan 0.000 0.455 44 M N 0.225 119.796 119.600 -0.048 0.000 2.549 44 M HA -0.039 4.441 4.480 0.000 0.000 0.260 44 M C 0.694 176.903 176.300 -0.151 0.000 1.076 44 M CA 1.036 56.285 55.300 -0.086 0.000 1.090 44 M CB -0.758 31.799 32.600 -0.073 0.000 1.418 44 M HN 0.288 nan 8.290 nan 0.000 0.486 45 K N 1.169 121.477 120.400 -0.153 0.000 2.143 45 K HA 0.166 4.487 4.320 0.000 0.000 0.272 45 K C 0.581 176.986 176.600 -0.325 0.000 1.001 45 K CA -0.247 55.922 56.287 -0.196 0.000 0.915 45 K CB 0.961 33.383 32.500 -0.131 0.000 1.047 45 K HN 0.241 nan 8.250 nan 0.000 0.458 46 E N 1.578 121.561 120.200 -0.362 0.000 2.268 46 E HA -0.199 4.152 4.350 0.000 0.000 0.195 46 E C 0.111 176.553 176.600 -0.262 0.000 0.995 46 E CA 1.235 57.343 56.400 -0.487 0.000 0.836 46 E CB -0.073 29.389 29.700 -0.396 0.000 0.763 46 E HN 0.724 nan 8.360 nan 0.000 0.491 47 E N 1.587 121.693 120.200 -0.156 0.000 2.502 47 E HA -0.008 4.343 4.350 0.000 0.000 0.194 47 E C 0.668 177.241 176.600 -0.045 0.000 1.062 47 E CA 0.474 56.829 56.400 -0.076 0.000 0.867 47 E CB 0.170 29.826 29.700 -0.073 0.000 0.888 47 E HN 0.329 nan 8.360 nan 0.000 0.510 48 S N 0.521 116.209 115.700 -0.021 0.000 2.596 48 S HA 0.065 4.535 4.470 0.000 0.000 0.260 48 S C 0.292 174.932 174.600 0.065 0.000 1.336 48 S CA -0.921 57.292 58.200 0.021 0.000 0.993 48 S CB 0.633 63.851 63.200 0.031 0.000 0.923 48 S HN -0.106 nan 8.310 nan 0.000 0.567 49 D N 0.283 120.650 120.400 -0.055 0.000 2.400 49 D HA 0.286 4.926 4.640 0.000 0.000 0.238 49 D C -0.249 175.976 176.300 -0.126 0.000 1.157 49 D CA 0.398 54.312 54.000 -0.144 0.000 0.889 49 D CB 0.148 40.826 40.800 -0.202 0.000 1.199 49 D HN 0.509 nan 8.370 nan 0.000 0.436 50 I N 1.805 122.244 120.570 -0.218 0.000 2.382 50 I HA 0.050 4.221 4.170 0.000 0.000 0.285 50 I C 1.229 177.336 176.117 -0.016 0.000 1.007 50 I CA -0.664 60.501 61.300 -0.224 0.000 1.142 50 I CB 1.936 39.740 38.000 -0.327 0.000 1.289 50 I HN 0.131 nan 8.210 nan 0.000 0.453 51 V N 6.369 126.351 119.914 0.113 0.000 2.453 51 V HA -0.107 4.013 4.120 0.000 0.000 0.247 51 V C 0.182 176.511 176.094 0.392 0.000 1.048 51 V CA 1.503 63.971 62.300 0.280 0.000 1.049 51 V CB -0.276 31.768 31.823 0.369 0.000 0.672 51 V HN 0.591 nan 8.190 nan 0.000 0.457 52 F N 0.403 120.360 119.950 0.011 0.000 2.617 52 F HA 0.548 5.075 4.527 0.000 0.000 0.325 52 F C -0.795 174.799 175.800 -0.342 0.000 1.179 52 F CA -1.670 56.143 58.000 -0.312 0.000 0.965 52 F CB 0.903 39.459 39.000 -0.741 0.000 1.232 52 F HN 0.187 nan 8.300 nan 0.000 0.461 53 H N 6.412 125.055 119.070 -0.710 0.000 2.504 53 H HA 0.538 5.094 4.556 0.000 0.000 0.322 53 H C -2.034 172.785 175.328 -0.849 0.000 1.055 53 H CA -0.677 55.041 56.048 -0.550 0.000 1.231 53 H CB 1.087 30.820 29.762 -0.048 0.000 1.417 53 H HN 0.511 nan 8.280 nan 0.000 0.472 54 F N 5.495 124.648 119.950 -1.328 0.000 2.496 54 F HA 0.308 4.836 4.527 0.000 0.000 0.341 54 F C -1.346 173.883 175.800 -0.952 0.000 1.134 54 F CA -0.462 56.834 58.000 -1.173 0.000 0.968 54 F CB 1.323 39.656 39.000 -1.112 0.000 1.205 54 F HN 0.663 nan 8.300 nan 0.000 0.436 55 Q N 6.125 125.131 119.800 -1.323 0.000 2.325 55 Q HA 0.627 4.967 4.340 0.000 0.000 0.270 55 Q C -1.961 173.418 176.000 -1.035 0.000 1.020 55 Q CA -0.778 54.416 55.803 -1.016 0.000 0.785 55 Q CB 2.200 30.478 28.738 -0.766 0.000 1.259 55 Q HN 0.565 nan 8.270 nan 0.000 0.452 56 V N 3.351 122.649 119.914 -1.026 0.000 2.398 56 V HA 0.311 4.431 4.120 0.000 0.000 0.286 56 V C -0.371 175.095 176.094 -1.046 0.000 1.026 56 V CA -0.876 60.748 62.300 -1.127 0.000 0.868 56 V CB 1.392 32.294 31.823 -1.536 0.000 0.982 56 V HN 0.903 nan 8.190 nan 0.000 0.443 57 C N 7.099 125.845 119.300 -0.923 0.000 2.206 57 C HA 0.558 5.018 4.460 0.000 0.000 0.324 57 C C 0.241 174.709 174.990 -0.869 0.000 1.120 57 C CA -1.028 57.333 59.018 -1.096 0.000 1.546 57 C CB -1.735 25.470 27.740 -0.892 0.000 2.023 57 C HN 0.670 nan 8.230 nan 0.000 0.448 58 F N 4.598 124.016 119.950 -0.887 0.000 2.604 58 F HA 0.342 4.869 4.527 0.000 0.000 0.393 58 F C 1.739 176.968 175.800 -0.951 0.000 1.043 58 F CA 2.151 59.485 58.000 -1.111 0.000 1.227 58 F CB 0.171 38.193 39.000 -1.630 0.000 1.016 58 F HN 0.972 nan 8.300 nan 0.000 0.556 59 G N 2.108 110.639 108.800 -0.448 0.000 2.234 59 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 59 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 59 G C 1.243 176.094 174.900 -0.081 0.000 0.987 59 G CA 0.650 45.705 45.100 -0.076 0.000 0.625 59 G HN 0.578 nan 8.290 nan 0.000 0.532 60 R N 0.065 120.449 120.500 -0.193 0.000 2.086 60 R HA 0.507 4.847 4.340 0.000 0.000 0.194 60 R C 1.401 177.614 176.300 -0.144 0.000 1.312 60 R CA 1.435 57.441 56.100 -0.158 0.000 1.145 60 R CB 0.081 30.256 30.300 -0.208 0.000 1.050 60 R HN 0.753 nan 8.270 nan 0.000 0.479 61 R N -1.528 118.837 120.500 -0.224 0.000 2.741 61 R HA 0.580 4.920 4.340 0.000 0.000 0.274 61 R C -1.594 174.516 176.300 -0.317 0.000 1.029 61 R CA -0.875 55.111 56.100 -0.191 0.000 0.880 61 R CB 1.096 31.305 30.300 -0.152 0.000 1.264 61 R HN -0.075 nan 8.270 nan 0.000 0.465 62 V N 1.061 120.793 119.914 -0.304 0.000 2.656 62 V HA 0.543 4.663 4.120 0.000 0.000 0.307 62 V C -0.846 174.998 176.094 -0.417 0.000 1.051 62 V CA -0.776 61.207 62.300 -0.528 0.000 0.893 62 V CB 2.034 33.426 31.823 -0.718 0.000 0.999 62 V HN 0.533 nan 8.190 nan 0.000 0.426 63 V N 5.828 125.439 119.914 -0.505 0.000 2.540 63 V HA 0.602 4.722 4.120 0.000 0.000 0.302 63 V C -0.266 175.586 176.094 -0.402 0.000 1.035 63 V CA -0.380 61.717 62.300 -0.338 0.000 0.873 63 V CB 1.875 33.541 31.823 -0.263 0.000 0.992 63 V HN 0.854 nan 8.190 nan 0.000 0.428 64 M N 4.373 123.866 119.600 -0.177 0.000 2.530 64 M HA 0.613 5.093 4.480 0.000 0.000 0.307 64 M C -0.590 175.751 176.300 0.069 0.000 1.161 64 M CA -0.414 54.777 55.300 -0.181 0.000 0.903 64 M CB 2.383 34.936 32.600 -0.080 0.000 1.711 64 M HN 0.691 nan 8.290 nan 0.000 0.451 65 N N -0.253 118.474 118.700 0.046 0.000 3.395 65 N HA 0.510 5.250 4.740 0.000 0.000 0.293 65 N C -2.045 173.668 175.510 0.339 0.000 1.489 65 N CA -0.378 52.870 53.050 0.330 0.000 0.871 65 N CB 1.788 40.470 38.487 0.326 0.000 1.649 65 N HN 0.738 nan 8.380 nan 0.000 0.501 66 S N -0.456 115.495 115.700 0.419 0.000 2.564 66 S HA 0.655 5.125 4.470 0.000 0.000 0.274 66 S C -1.072 173.597 174.600 0.115 0.000 1.124 66 S CA -0.849 57.519 58.200 0.281 0.000 0.869 66 S CB 2.556 65.960 63.200 0.341 0.000 1.105 66 S HN 0.610 nan 8.310 nan 0.000 0.472 67 R N 1.027 121.413 120.500 -0.191 0.000 2.337 67 R HA 0.413 4.753 4.340 0.000 0.000 0.319 67 R C -1.223 174.918 176.300 -0.265 0.000 0.954 67 R CA -0.211 55.585 56.100 -0.507 0.000 0.840 67 R CB 0.783 30.398 30.300 -1.142 0.000 1.164 67 R HN 0.831 nan 8.270 nan 0.000 0.472 68 E N 3.488 123.606 120.200 -0.136 0.000 2.176 68 E HA 0.163 4.513 4.350 0.000 0.000 0.267 68 E C -1.104 175.498 176.600 0.003 0.000 0.893 68 E CA -0.906 55.461 56.400 -0.056 0.000 0.761 68 E CB 1.338 31.087 29.700 0.081 0.000 1.133 68 E HN 0.536 nan 8.360 nan 0.000 0.409 69 Y N 1.923 122.190 120.300 -0.056 0.000 3.305 69 Y HA -0.300 4.250 4.550 0.000 0.000 0.212 69 Y C 1.262 177.117 175.900 -0.075 0.000 1.248 69 Y CA 1.359 59.430 58.100 -0.049 0.000 1.359 69 Y CB -1.661 36.784 38.460 -0.024 0.000 1.407 69 Y HN 1.035 nan 8.280 nan 0.000 0.572 70 G N -1.847 106.884 108.800 -0.114 0.000 2.184 70 G HA2 -0.035 3.925 3.960 0.000 0.000 0.264 70 G HA3 -0.035 3.925 3.960 0.000 0.000 0.264 70 G C 0.185 174.979 174.900 -0.178 0.000 0.975 70 G CA 0.049 45.063 45.100 -0.143 0.000 0.642 70 G HN 1.569 nan 8.290 nan 0.000 0.536 71 A N -0.648 122.087 122.820 -0.141 0.000 2.342 71 A HA 0.669 4.989 4.320 0.000 0.000 0.323 71 A C -0.213 177.294 177.584 -0.129 0.000 1.125 71 A CA -0.684 51.295 52.037 -0.097 0.000 0.785 71 A CB 0.772 19.786 19.000 0.023 0.000 1.221 71 A HN 0.572 nan 8.150 nan 0.000 0.463 72 W N 2.825 124.126 121.300 0.001 0.000 2.216 72 W HA 0.341 5.002 4.660 0.000 0.000 0.326 72 W C 0.714 177.246 176.519 0.023 0.000 1.319 72 W CA -0.180 57.157 57.345 -0.013 0.000 1.213 72 W CB 0.841 30.271 29.460 -0.049 0.000 1.171 72 W HN 0.546 nan 8.180 nan 0.000 0.557 73 K N 1.219 121.803 120.400 0.307 0.000 2.617 73 K HA 0.153 4.473 4.320 0.000 0.000 0.298 73 K C -0.164 176.562 176.600 0.208 0.000 0.984 73 K CA -0.776 55.643 56.287 0.219 0.000 1.299 73 K CB -0.585 32.034 32.500 0.199 0.000 1.608 73 K HN 0.384 nan 8.250 nan 0.000 0.730 74 Q N 2.151 122.057 119.800 0.177 0.000 2.281 74 Q HA -0.037 4.303 4.340 0.000 0.000 0.267 74 Q C -0.437 175.670 176.000 0.179 0.000 1.053 74 Q CA 0.237 56.127 55.803 0.145 0.000 0.905 74 Q CB 0.488 29.292 28.738 0.111 0.000 1.195 74 Q HN 0.281 nan 8.270 nan 0.000 0.398 75 Q N 2.773 122.650 119.800 0.128 0.000 2.314 75 Q HA 0.290 4.631 4.340 0.000 0.000 0.258 75 Q C -1.332 174.740 176.000 0.119 0.000 0.954 75 Q CA -0.340 55.531 55.803 0.114 0.000 0.890 75 Q CB 1.069 29.818 28.738 0.018 0.000 1.210 75 Q HN 0.459 nan 8.270 nan 0.000 0.410 76 V N 4.182 124.192 119.914 0.159 0.000 2.495 76 V HA 0.357 4.477 4.120 0.000 0.000 0.298 76 V C -0.493 175.648 176.094 0.080 0.000 1.031 76 V CA -0.584 61.807 62.300 0.152 0.000 0.871 76 V CB 1.598 33.584 31.823 0.273 0.000 0.988 76 V HN 0.844 nan 8.190 nan 0.000 0.432 77 E N 2.649 122.877 120.200 0.047 0.000 2.199 77 E HA 0.652 5.002 4.350 0.000 0.000 0.269 77 E C -1.171 175.448 176.600 0.031 0.000 0.899 77 E CA -0.279 56.121 56.400 -0.000 0.000 0.772 77 E CB 2.029 31.715 29.700 -0.023 0.000 1.155 77 E HN 0.662 nan 8.360 nan 0.000 0.408 78 S N 2.932 118.645 115.700 0.021 0.000 2.536 78 S HA 0.365 4.835 4.470 0.000 0.000 0.287 78 S C -0.038 174.603 174.600 0.069 0.000 1.101 78 S CA -0.660 57.599 58.200 0.098 0.000 0.950 78 S CB 1.293 64.649 63.200 0.260 0.000 1.056 78 S HN 0.486 nan 8.310 nan 0.000 0.481 79 K N 2.034 122.480 120.400 0.077 0.000 2.358 79 K HA 0.186 4.506 4.320 0.000 0.000 0.197 79 K C 0.215 176.868 176.600 0.088 0.000 1.025 79 K CA -0.106 56.212 56.287 0.051 0.000 1.104 79 K CB -0.361 32.155 32.500 0.027 0.000 0.855 79 K HN 0.573 nan 8.250 nan 0.000 0.531 80 N N 1.694 120.477 118.700 0.139 0.000 2.454 80 N HA -0.080 4.660 4.740 0.000 0.000 0.260 80 N C -0.604 175.019 175.510 0.187 0.000 1.218 80 N CA 0.359 53.471 53.050 0.105 0.000 0.904 80 N CB 0.346 38.839 38.487 0.009 0.000 1.065 80 N HN -0.147 nan 8.380 nan 0.000 0.462 81 M N 6.172 125.852 119.600 0.133 0.000 1.962 81 M HA 0.422 4.902 4.480 0.000 0.000 0.227 81 M C -2.280 174.126 176.300 0.175 0.000 0.890 81 M CA -1.651 53.782 55.300 0.222 0.000 0.843 81 M CB 1.548 34.264 32.600 0.193 0.000 1.894 81 M HN 0.355 nan 8.290 nan 0.000 0.359 82 P HA 0.108 nan 4.420 nan 0.000 0.231 82 P C -0.316 176.991 177.300 0.012 0.000 1.168 82 P CA 0.630 63.691 63.100 -0.065 0.000 0.779 82 P CB -0.060 31.488 31.700 -0.255 0.000 0.844 83 F N 0.700 120.796 119.950 0.244 0.000 2.563 83 F HA 0.110 4.638 4.527 0.000 0.000 0.363 83 F C 1.303 177.331 175.800 0.380 0.000 1.123 83 F CA 0.188 58.404 58.000 0.359 0.000 1.307 83 F CB 0.038 39.346 39.000 0.513 0.000 1.115 83 F HN -0.162 nan 8.300 nan 0.000 0.592 84 Q N 1.976 122.027 119.800 0.419 0.000 2.293 84 Q HA 0.151 4.491 4.340 0.000 0.000 0.261 84 Q C -0.813 174.988 176.000 -0.331 0.000 0.960 84 Q CA -0.854 54.995 55.803 0.076 0.000 0.882 84 Q CB 1.658 30.421 28.738 0.041 0.000 1.275 84 Q HN 0.503 nan 8.270 nan 0.000 0.445 85 D N 0.619 120.474 120.400 -0.908 0.000 2.493 85 D HA 0.105 4.746 4.640 0.000 0.000 0.240 85 D C 1.031 176.981 176.300 -0.585 0.000 1.142 85 D CA 1.693 54.834 54.000 -1.431 0.000 0.872 85 D CB 0.444 40.640 40.800 -1.007 0.000 1.173 85 D HN 0.782 nan 8.370 nan 0.000 0.467 86 G N 3.052 111.592 108.800 -0.433 0.000 2.175 86 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 86 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 86 G C 0.233 175.072 174.900 -0.102 0.000 0.979 86 G CA 0.339 45.327 45.100 -0.186 0.000 0.663 86 G HN 0.560 nan 8.290 nan 0.000 0.533 87 Q N -0.017 119.744 119.800 -0.066 0.000 2.257 87 Q HA 0.496 4.836 4.340 0.000 0.000 0.262 87 Q C 0.166 176.210 176.000 0.074 0.000 0.997 87 Q CA -0.679 55.131 55.803 0.011 0.000 0.873 87 Q CB 1.710 30.472 28.738 0.039 0.000 1.312 87 Q HN 0.620 nan 8.270 nan 0.000 0.450 88 E N 1.514 121.729 120.200 0.024 0.000 2.366 88 E HA 0.292 4.643 4.350 0.000 0.000 0.266 88 E C -1.107 175.535 176.600 0.069 0.000 1.051 88 E CA -0.302 56.067 56.400 -0.051 0.000 0.884 88 E CB 0.473 30.122 29.700 -0.087 0.000 1.006 88 E HN 0.368 nan 8.360 nan 0.000 0.417 89 F N 0.672 120.723 119.950 0.169 0.000 2.579 89 F HA 0.550 5.077 4.527 0.000 0.000 0.324 89 F C -0.733 175.177 175.800 0.184 0.000 1.058 89 F CA -1.308 56.830 58.000 0.229 0.000 0.944 89 F CB 1.177 40.459 39.000 0.471 0.000 1.245 89 F HN 0.377 nan 8.300 nan 0.000 0.477 90 E N 2.276 122.719 120.200 0.405 0.000 2.185 90 E HA 0.513 4.863 4.350 0.000 0.000 0.261 90 E C -2.222 174.576 176.600 0.330 0.000 0.879 90 E CA -0.908 55.657 56.400 0.276 0.000 0.756 90 E CB 1.855 31.633 29.700 0.130 0.000 1.152 90 E HN 0.805 nan 8.360 nan 0.000 0.416 91 L N 3.562 125.011 121.223 0.376 0.000 2.305 91 L HA 0.485 4.825 4.340 0.000 0.000 0.284 91 L C -1.308 175.653 176.870 0.151 0.000 1.013 91 L CA -0.143 54.864 54.840 0.278 0.000 0.819 91 L CB 1.847 44.137 42.059 0.385 0.000 1.227 91 L HN 0.367 nan 8.230 nan 0.000 0.417 92 S N 6.089 121.840 115.700 0.085 0.000 2.478 92 S HA 0.664 5.134 4.470 0.000 0.000 0.312 92 S C -0.493 174.133 174.600 0.044 0.000 1.094 92 S CA -0.378 57.853 58.200 0.050 0.000 1.081 92 S CB 1.065 64.285 63.200 0.033 0.000 1.007 92 S HN 0.481 nan 8.310 nan 0.000 0.475 93 I N 2.638 123.250 120.570 0.070 0.000 2.382 93 I HA 0.302 4.472 4.170 0.000 0.000 0.285 93 I C -0.128 176.079 176.117 0.150 0.000 1.007 93 I CA -0.293 61.073 61.300 0.110 0.000 1.142 93 I CB 1.610 39.719 38.000 0.182 0.000 1.289 93 I HN 0.430 nan 8.210 nan 0.000 0.453 94 S N 4.948 120.723 115.700 0.125 0.000 2.508 94 S HA 0.443 4.913 4.470 0.000 0.000 0.284 94 S C -0.054 174.636 174.600 0.150 0.000 1.192 94 S CA -0.605 57.658 58.200 0.105 0.000 1.070 94 S CB 1.950 65.180 63.200 0.050 0.000 1.004 94 S HN 0.310 nan 8.310 nan 0.000 0.493 95 V N 5.196 125.184 119.914 0.124 0.000 2.320 95 V HA 0.304 4.424 4.120 0.000 0.000 0.265 95 V C 0.067 176.181 176.094 0.032 0.000 1.048 95 V CA -0.334 62.017 62.300 0.084 0.000 0.865 95 V CB -0.180 31.698 31.823 0.092 0.000 1.043 95 V HN 0.698 nan 8.190 nan 0.000 0.474 96 L N 6.139 127.368 121.223 0.010 0.000 2.448 96 L HA 0.393 4.734 4.340 0.000 0.000 0.258 96 L C -1.249 175.657 176.870 0.060 0.000 1.104 96 L CA -1.787 53.058 54.840 0.009 0.000 0.800 96 L CB 1.050 43.093 42.059 -0.027 0.000 1.241 96 L HN 0.304 nan 8.230 nan 0.000 0.472 97 P HA -0.157 nan 4.420 nan 0.000 0.215 97 P C 0.464 177.823 177.300 0.099 0.000 1.153 97 P CA 1.250 64.371 63.100 0.035 0.000 0.853 97 P CB 0.107 31.812 31.700 0.009 0.000 0.788 98 D N -1.426 119.001 120.400 0.045 0.000 2.355 98 D HA 0.016 4.656 4.640 0.000 0.000 0.206 98 D C 0.705 176.888 176.300 -0.195 0.000 1.010 98 D CA 0.637 54.642 54.000 0.009 0.000 0.875 98 D CB 0.050 40.828 40.800 -0.036 0.000 0.966 98 D HN 0.289 nan 8.370 nan 0.000 0.512 99 K N -1.662 118.490 120.400 -0.413 0.000 2.680 99 K HA 0.292 4.612 4.320 0.000 0.000 0.295 99 K C -1.672 174.511 176.600 -0.694 0.000 1.052 99 K CA -0.887 54.927 56.287 -0.790 0.000 0.863 99 K CB 0.459 32.765 32.500 -0.323 0.000 1.549 99 K HN -0.195 nan 8.250 nan 0.000 0.391 100 Y N 0.982 121.013 120.300 -0.448 0.000 2.323 100 Y HA 0.289 4.839 4.550 0.000 0.000 0.331 100 Y C 0.155 175.952 175.900 -0.172 0.000 1.092 100 Y CA -0.179 57.747 58.100 -0.290 0.000 1.150 100 Y CB 1.876 39.972 38.460 -0.607 0.000 1.200 100 Y HN 0.519 nan 8.280 nan 0.000 0.472 101 Q N 2.383 122.222 119.800 0.064 0.000 2.331 101 Q HA 0.660 5.000 4.340 0.000 0.000 0.267 101 Q C -1.941 174.094 176.000 0.058 0.000 1.006 101 Q CA -0.772 55.060 55.803 0.049 0.000 0.818 101 Q CB 1.393 30.144 28.738 0.022 0.000 1.276 101 Q HN 0.578 nan 8.270 nan 0.000 0.450 102 V N 5.349 125.308 119.914 0.074 0.000 2.357 102 V HA 0.433 4.553 4.120 0.000 0.000 0.284 102 V C -0.235 175.888 176.094 0.048 0.000 1.018 102 V CA -0.649 61.687 62.300 0.059 0.000 0.841 102 V CB 1.321 33.206 31.823 0.103 0.000 0.991 102 V HN 0.841 nan 8.190 nan 0.000 0.437 103 M N 4.978 124.590 119.600 0.020 0.000 2.336 103 M HA 0.576 5.057 4.480 0.000 0.000 0.342 103 M C -0.774 175.522 176.300 -0.007 0.000 1.128 103 M CA -0.655 54.639 55.300 -0.010 0.000 1.016 103 M CB 1.758 34.355 32.600 -0.004 0.000 1.665 103 M HN 0.310 nan 8.290 nan 0.000 0.445 104 V N 3.349 123.219 119.914 -0.073 0.000 2.350 104 V HA 0.293 4.414 4.120 0.000 0.000 0.285 104 V C 0.197 176.244 176.094 -0.077 0.000 1.014 104 V CA -0.670 61.556 62.300 -0.123 0.000 0.831 104 V CB 0.879 32.452 31.823 -0.417 0.000 1.000 104 V HN 1.051 nan 8.190 nan 0.000 0.433 105 N N 3.967 122.674 118.700 0.012 0.000 2.740 105 N HA -0.221 4.519 4.740 0.000 0.000 0.248 105 N C 1.095 176.604 175.510 -0.000 0.000 1.062 105 N CA 0.574 53.639 53.050 0.026 0.000 0.704 105 N CB -0.842 37.660 38.487 0.024 0.000 0.968 105 N HN 1.391 nan 8.380 nan 0.000 0.547 106 G N -0.523 108.277 108.800 -0.001 0.000 2.184 106 G HA2 -0.400 3.560 3.960 0.000 0.000 0.264 106 G HA3 -0.400 3.560 3.960 0.000 0.000 0.264 106 G C -0.144 174.740 174.900 -0.027 0.000 0.975 106 G CA 0.733 45.828 45.100 -0.009 0.000 0.642 106 G HN 0.683 nan 8.290 nan 0.000 0.536 107 Q N 0.641 120.411 119.800 -0.048 0.000 2.307 107 Q HA 0.625 4.965 4.340 0.000 0.000 0.262 107 Q C 0.204 176.150 176.000 -0.089 0.000 0.961 107 Q CA -0.156 55.606 55.803 -0.068 0.000 0.882 107 Q CB 1.290 29.978 28.738 -0.083 0.000 1.264 107 Q HN 0.314 nan 8.270 nan 0.000 0.446 108 S N 2.463 118.116 115.700 -0.078 0.000 2.525 108 S HA 0.106 4.577 4.470 0.000 0.000 0.285 108 S C 0.071 174.574 174.600 -0.162 0.000 1.283 108 S CA 0.188 58.337 58.200 -0.086 0.000 1.072 108 S CB 0.423 63.588 63.200 -0.058 0.000 0.867 108 S HN 0.739 nan 8.310 nan 0.000 0.492 109 S N 3.609 119.164 115.700 -0.242 0.000 2.727 109 S HA 0.319 4.789 4.470 0.000 0.000 0.249 109 S C -1.056 173.076 174.600 -0.780 0.000 1.079 109 S CA -0.114 57.746 58.200 -0.566 0.000 0.912 109 S CB 0.244 62.970 63.200 -0.789 0.000 0.861 109 S HN 0.785 nan 8.310 nan 0.000 0.484 110 Y N 1.350 121.692 120.300 0.071 0.000 2.571 110 Y HA 0.609 5.159 4.550 0.000 0.000 0.341 110 Y C -0.148 175.815 175.900 0.105 0.000 1.076 110 Y CA -1.283 56.891 58.100 0.123 0.000 1.029 110 Y CB 1.419 40.021 38.460 0.236 0.000 1.308 110 Y HN 0.024 nan 8.280 nan 0.000 0.461 111 T N -1.160 113.565 114.554 0.285 0.000 2.903 111 T HA 0.773 5.123 4.350 0.000 0.000 0.299 111 T C -1.739 173.137 174.700 0.293 0.000 1.093 111 T CA -0.768 61.448 62.100 0.195 0.000 1.002 111 T CB 2.330 71.245 68.868 0.078 0.000 1.127 111 T HN 0.552 nan 8.240 nan 0.000 0.488 112 F N 1.396 121.351 119.950 0.007 0.000 2.730 112 F HA 0.396 4.923 4.527 0.000 0.000 0.335 112 F C -1.193 174.550 175.800 -0.095 0.000 1.212 112 F CA -0.767 57.252 58.000 0.031 0.000 1.016 112 F CB 1.332 40.398 39.000 0.110 0.000 1.290 112 F HN 0.588 nan 8.300 nan 0.000 0.495 113 D N 4.512 124.659 120.400 -0.421 0.000 2.455 113 D HA 0.045 4.685 4.640 0.000 0.000 0.241 113 D C 0.178 176.249 176.300 -0.382 0.000 1.138 113 D CA 0.440 54.205 54.000 -0.392 0.000 0.877 113 D CB 0.465 41.099 40.800 -0.277 0.000 1.187 113 D HN 0.431 nan 8.370 nan 0.000 0.451 114 H N 2.231 121.224 119.070 -0.129 0.000 2.964 114 H HA 0.051 4.607 4.556 0.000 0.000 0.328 114 H C 1.166 176.492 175.328 -0.003 0.000 1.030 114 H CA 0.630 56.661 56.048 -0.028 0.000 1.445 114 H CB 0.867 30.578 29.762 -0.086 0.000 1.449 114 H HN 0.358 nan 8.280 nan 0.000 0.581 115 R N 2.311 122.956 120.500 0.243 0.000 2.195 115 R HA 0.305 4.645 4.340 0.000 0.000 0.197 115 R C 0.279 176.684 176.300 0.175 0.000 0.990 115 R CA 0.508 56.711 56.100 0.172 0.000 1.048 115 R CB 0.844 31.276 30.300 0.219 0.000 0.997 115 R HN 0.410 nan 8.270 nan 0.000 0.502 116 I N 1.873 122.575 120.570 0.220 0.000 2.730 116 I HA 0.171 4.341 4.170 0.000 0.000 0.298 116 I C -0.546 175.638 176.117 0.111 0.000 1.089 116 I CA -1.293 60.101 61.300 0.157 0.000 1.041 116 I CB 2.348 40.449 38.000 0.169 0.000 1.235 116 I HN -0.012 nan 8.210 nan 0.000 0.423 117 K N 4.178 124.600 120.400 0.036 0.000 2.489 117 K HA 0.157 4.477 4.320 0.000 0.000 0.278 117 K C -2.283 174.296 176.600 -0.035 0.000 1.000 117 K CA -0.942 55.309 56.287 -0.061 0.000 1.012 117 K CB 0.327 32.803 32.500 -0.041 0.000 0.903 117 K HN 0.187 nan 8.250 nan 0.000 0.485 118 P HA -0.149 nan 4.420 nan 0.000 0.219 118 P C 0.264 177.589 177.300 0.041 0.000 1.146 118 P CA 1.138 64.237 63.100 -0.003 0.000 0.808 118 P CB 0.157 31.772 31.700 -0.141 0.000 0.779 119 E N -0.511 119.687 120.200 -0.003 0.000 2.401 119 E HA -0.077 4.273 4.350 0.000 0.000 0.199 119 E C 1.924 178.549 176.600 0.042 0.000 1.023 119 E CA 0.982 57.394 56.400 0.019 0.000 0.859 119 E CB -0.831 28.870 29.700 0.003 0.000 0.780 119 E HN 0.209 nan 8.360 nan 0.000 0.523 120 A N 0.289 123.144 122.820 0.058 0.000 2.119 120 A HA 0.035 4.355 4.320 0.000 0.000 0.216 120 A C 0.944 178.579 177.584 0.086 0.000 1.152 120 A CA -0.001 52.077 52.037 0.067 0.000 0.708 120 A CB 0.168 19.212 19.000 0.073 0.000 0.805 120 A HN 0.058 nan 8.150 nan 0.000 0.460 121 V N 0.929 120.908 119.914 0.109 0.000 2.585 121 V HA 0.052 4.172 4.120 0.000 0.000 0.296 121 V C 0.953 177.096 176.094 0.081 0.000 1.035 121 V CA 0.652 63.022 62.300 0.117 0.000 1.084 121 V CB 0.954 32.846 31.823 0.115 0.000 0.953 121 V HN 0.489 nan 8.190 nan 0.000 0.483 122 K N 3.682 124.133 120.400 0.086 0.000 2.450 122 K HA 0.383 4.703 4.320 0.000 0.000 0.206 122 K C -0.014 176.625 176.600 0.065 0.000 1.148 122 K CA -0.032 56.294 56.287 0.065 0.000 1.014 122 K CB 0.872 33.399 32.500 0.046 0.000 0.966 122 K HN 0.573 nan 8.250 nan 0.000 0.566 123 M N 1.329 120.985 119.600 0.093 0.000 2.465 123 M HA 0.289 4.769 4.480 0.000 0.000 0.284 123 M C -2.132 174.265 176.300 0.161 0.000 1.212 123 M CA -0.638 54.713 55.300 0.086 0.000 0.910 123 M CB 2.325 34.947 32.600 0.036 0.000 1.725 123 M HN -0.256 nan 8.290 nan 0.000 0.477 124 V N 3.435 123.437 119.914 0.147 0.000 2.588 124 V HA 0.511 4.631 4.120 0.000 0.000 0.304 124 V C -0.764 175.443 176.094 0.187 0.000 1.042 124 V CA -0.572 61.895 62.300 0.279 0.000 0.877 124 V CB 1.915 33.955 31.823 0.362 0.000 0.996 124 V HN 0.885 nan 8.190 nan 0.000 0.425 125 Q N 3.216 123.199 119.800 0.304 0.000 2.330 125 Q HA 0.722 5.062 4.340 0.000 0.000 0.269 125 Q C -1.853 174.383 176.000 0.393 0.000 1.022 125 Q CA -0.475 55.452 55.803 0.206 0.000 0.796 125 Q CB 2.256 31.059 28.738 0.109 0.000 1.271 125 Q HN 0.598 nan 8.270 nan 0.000 0.450 126 V N 6.095 126.236 119.914 0.379 0.000 2.409 126 V HA 0.621 4.741 4.120 0.000 0.000 0.291 126 V C -0.439 175.977 176.094 0.535 0.000 1.020 126 V CA -0.527 62.053 62.300 0.467 0.000 0.848 126 V CB 0.739 32.818 31.823 0.426 0.000 0.990 126 V HN 0.805 nan 8.190 nan 0.000 0.430 127 W N 4.392 125.779 121.300 0.145 0.000 3.019 127 W HA 0.800 5.461 4.660 0.000 0.000 0.412 127 W C -0.460 176.123 176.519 0.105 0.000 1.087 127 W CA -0.882 56.533 57.345 0.116 0.000 1.170 127 W CB 0.896 30.407 29.460 0.084 0.000 1.483 127 W HN 0.606 nan 8.180 nan 0.000 0.606 128 R N -0.329 120.240 120.500 0.116 0.000 4.192 128 R HA -0.162 4.178 4.340 0.000 0.000 0.226 128 R C -0.304 176.048 176.300 0.087 0.000 0.241 128 R CA 0.732 56.788 56.100 -0.073 0.000 0.826 128 R CB -1.888 28.221 30.300 -0.318 0.000 1.130 128 R HN 0.623 nan 8.270 nan 0.000 0.493 129 D N 2.426 122.882 120.400 0.093 0.000 2.801 129 D HA 0.309 4.949 4.640 0.000 0.000 0.232 129 D C 0.548 176.939 176.300 0.152 0.000 1.128 129 D CA 0.376 54.451 54.000 0.125 0.000 1.003 129 D CB -0.837 40.033 40.800 0.117 0.000 1.110 129 D HN 0.273 nan 8.370 nan 0.000 0.477 130 I N -2.978 117.693 120.570 0.168 0.000 3.074 130 I HA 0.481 4.651 4.170 0.000 0.000 0.310 130 I C -0.340 175.855 176.117 0.130 0.000 1.153 130 I CA -1.158 60.251 61.300 0.183 0.000 0.993 130 I CB 2.264 40.453 38.000 0.315 0.000 1.237 130 I HN -0.182 nan 8.210 nan 0.000 0.443 131 S N 3.267 119.016 115.700 0.082 0.000 2.509 131 S HA 0.779 5.249 4.470 0.000 0.000 0.297 131 S C -0.838 173.777 174.600 0.024 0.000 1.118 131 S CA -0.689 57.539 58.200 0.047 0.000 1.074 131 S CB 1.839 65.047 63.200 0.014 0.000 1.038 131 S HN 0.704 nan 8.310 nan 0.000 0.498 132 L N 2.829 124.064 121.223 0.021 0.000 2.325 132 L HA 0.559 4.899 4.340 0.000 0.000 0.281 132 L C 0.987 177.830 176.870 -0.046 0.000 1.004 132 L CA 0.062 54.898 54.840 -0.006 0.000 0.823 132 L CB 1.738 43.801 42.059 0.008 0.000 1.236 132 L HN 1.069 nan 8.230 nan 0.000 0.415 133 T N 0.520 115.038 114.554 -0.061 0.000 3.023 133 T HA 0.266 4.616 4.350 0.000 0.000 0.249 133 T C 0.623 175.298 174.700 -0.042 0.000 1.050 133 T CA -0.015 62.053 62.100 -0.053 0.000 1.088 133 T CB 0.138 68.970 68.868 -0.060 0.000 0.946 133 T HN 0.349 nan 8.240 nan 0.000 0.480 134 K N -0.055 120.328 120.400 -0.028 0.000 2.525 134 K HA 0.527 4.847 4.320 0.000 0.000 0.254 134 K C -2.445 174.194 176.600 0.064 0.000 0.934 134 K CA -0.828 55.460 56.287 0.002 0.000 0.802 134 K CB 2.518 35.015 32.500 -0.004 0.000 1.295 134 K HN 0.219 nan 8.250 nan 0.000 0.433 135 F N 4.302 124.199 119.950 -0.089 0.000 2.585 135 F HA 0.442 4.969 4.527 0.000 0.000 0.319 135 F C -1.295 174.530 175.800 0.041 0.000 1.165 135 F CA -0.539 57.440 58.000 -0.034 0.000 0.949 135 F CB 1.337 40.247 39.000 -0.150 0.000 1.218 135 F HN 0.543 nan 8.300 nan 0.000 0.453 136 N N 5.251 123.626 118.700 -0.541 0.000 2.324 136 N HA 0.549 5.289 4.740 0.000 0.000 0.285 136 N C -2.363 172.898 175.510 -0.415 0.000 1.076 136 N CA -0.365 52.513 53.050 -0.287 0.000 0.864 136 N CB 2.652 41.066 38.487 -0.121 0.000 1.632 136 N HN 0.412 nan 8.380 nan 0.000 0.478 137 V N 1.835 121.593 119.914 -0.261 0.000 2.448 137 V HA 0.331 4.451 4.120 0.000 0.000 0.295 137 V C 0.244 176.070 176.094 -0.445 0.000 1.025 137 V CA -0.681 61.387 62.300 -0.387 0.000 0.859 137 V CB 1.522 33.073 31.823 -0.454 0.000 0.988 137 V HN 0.660 nan 8.190 nan 0.000 0.431 138 S N 4.065 119.541 115.700 -0.372 0.000 2.430 138 S HA 0.289 4.759 4.470 0.000 0.000 0.282 138 S C -0.199 174.199 174.600 -0.337 0.000 1.186 138 S CA -0.056 57.994 58.200 -0.250 0.000 1.060 138 S CB -0.235 62.883 63.200 -0.137 0.000 0.966 138 S HN 0.612 nan 8.310 nan 0.000 0.501 139 Y N 3.150 123.453 120.300 0.006 0.000 2.756 139 Y HA 0.277 4.827 4.550 0.000 0.000 0.300 139 Y C 0.811 176.716 175.900 0.008 0.000 1.113 139 Y CA -0.276 57.829 58.100 0.009 0.000 1.291 139 Y CB 0.001 38.470 38.460 0.015 0.000 1.175 139 Y HN 0.501 nan 8.280 nan 0.000 0.534 140 L N -0.299 120.982 121.223 0.097 0.000 2.249 140 L HA 0.063 4.403 4.340 0.000 0.000 0.207 140 L C 1.122 178.024 176.870 0.053 0.000 1.090 140 L CA 0.895 55.775 54.840 0.067 0.000 0.802 140 L CB -0.258 41.823 42.059 0.037 0.000 0.947 140 L HN -0.029 nan 8.230 nan 0.000 0.453 141 K N 0.070 120.496 120.400 0.044 0.000 2.090 141 K HA 0.533 4.853 4.320 0.000 0.000 0.250 141 K C 0.509 177.138 176.600 0.048 0.000 1.004 141 K CA -0.308 56.000 56.287 0.034 0.000 0.919 141 K CB 0.755 33.265 32.500 0.017 0.000 1.045 141 K HN 0.038 nan 8.250 nan 0.000 0.471 142 R N 0.000 120.521 120.500 0.034 0.000 2.786 142 R HA 0.000 4.340 4.340 0.000 0.000 0.208 142 R CA 0.000 56.121 56.100 0.034 0.000 0.921 142 R CB 0.000 30.314 30.300 0.023 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535