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 2j1l_1_A DATA FIRST_RESID 15 DATA SEQUENCE VRSVKVVLVG DGGCGKTSLL MVFADXXXXX XXTPTVFERY MVNLQVKGKP DATA SEQUENCE VHLHIWDTXX XXXXXXXXXX XXXDASVLLL CFDVTSPNSF DNIFNRWYPE DATA SEQUENCE VNHFCKKVPI IVVGCKTDLR KDKSLVNKLR RNGLEPVTYH RGQEMARSVG DATA SEQUENCE AVAYLECSAR LHDNVHAVFQ EAAEVALSS 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 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.187 176.094 0.155 0.000 1.182 15 V CA 0.000 62.365 62.300 0.108 0.000 1.235 15 V CB 0.000 31.905 31.823 0.136 0.000 1.184 16 R N 0.182 120.747 120.500 0.107 0.000 2.827 16 R HA 0.697 5.034 4.340 -0.005 0.000 0.269 16 R C 0.191 176.583 176.300 0.152 0.000 1.048 16 R CA 0.635 56.801 56.100 0.109 0.000 1.173 16 R CB 0.831 31.174 30.300 0.072 0.000 1.070 16 R HN 0.595 nan 8.270 nan 0.000 0.498 17 S N -0.049 115.731 115.700 0.133 0.000 2.569 17 S HA 0.627 5.094 4.470 -0.005 0.000 0.280 17 S C -1.371 173.300 174.600 0.118 0.000 1.111 17 S CA -0.754 57.544 58.200 0.165 0.000 0.887 17 S CB 1.767 65.038 63.200 0.119 0.000 1.095 17 S HN 0.389 nan 8.310 nan 0.000 0.476 18 V N 3.431 123.441 119.914 0.161 0.000 2.888 18 V HA 0.536 4.653 4.120 -0.005 0.000 0.309 18 V C -0.667 175.539 176.094 0.188 0.000 1.114 18 V CA -0.942 61.443 62.300 0.142 0.000 0.940 18 V CB 2.152 34.063 31.823 0.146 0.000 1.021 18 V HN 0.848 nan 8.190 nan 0.000 0.426 19 K N 2.592 123.086 120.400 0.158 0.000 2.240 19 K HA 0.754 5.071 4.320 -0.005 0.000 0.271 19 K C -1.471 175.265 176.600 0.227 0.000 1.018 19 K CA -0.390 56.035 56.287 0.231 0.000 0.874 19 K CB 1.642 34.237 32.500 0.159 0.000 1.098 19 K HN 0.520 nan 8.250 nan 0.000 0.458 20 V N 4.836 124.934 119.914 0.307 0.000 2.409 20 V HA 0.320 4.437 4.120 -0.005 0.000 0.291 20 V C -0.545 175.727 176.094 0.298 0.000 1.020 20 V CA -0.991 61.461 62.300 0.253 0.000 0.848 20 V CB 1.596 33.591 31.823 0.286 0.000 0.990 20 V HN 0.483 nan 8.190 nan 0.000 0.430 21 V N 6.304 126.334 119.914 0.193 0.000 2.370 21 V HA 0.445 4.562 4.120 -0.005 0.000 0.283 21 V C -0.041 176.119 176.094 0.109 0.000 1.023 21 V CA -0.515 61.898 62.300 0.189 0.000 0.857 21 V CB 1.666 33.546 31.823 0.096 0.000 0.985 21 V HN 0.641 nan 8.190 nan 0.000 0.443 22 L N 5.656 126.955 121.223 0.126 0.000 2.276 22 L HA 0.648 4.985 4.340 -0.005 0.000 0.286 22 L C -0.480 176.351 176.870 -0.065 0.000 1.061 22 L CA -0.393 54.460 54.840 0.022 0.000 0.807 22 L CB 1.470 43.559 42.059 0.051 0.000 1.177 22 L HN 0.351 nan 8.230 nan 0.000 0.429 23 V N 1.850 121.646 119.914 -0.198 0.000 2.841 23 V HA 0.969 5.086 4.120 -0.005 0.000 0.310 23 V C 0.152 175.827 176.094 -0.698 0.000 1.090 23 V CA -0.351 61.670 62.300 -0.465 0.000 0.930 23 V CB 1.998 33.587 31.823 -0.390 0.000 1.014 23 V HN 1.003 nan 8.190 nan 0.000 0.425 24 G N 2.440 110.539 108.800 -1.167 0.000 2.350 24 G HA2 0.280 4.237 3.960 -0.005 0.000 0.304 24 G HA3 0.280 4.237 3.960 -0.005 0.000 0.304 24 G C -1.784 172.973 174.900 -0.238 0.000 1.421 24 G CA -0.990 43.630 45.100 -0.801 0.000 0.934 24 G HN 0.576 nan 8.290 nan 0.000 0.632 25 D N -0.059 120.470 120.400 0.215 0.000 2.419 25 D HA 0.443 5.080 4.640 -0.005 0.000 0.236 25 D C 1.306 177.704 176.300 0.162 0.000 1.165 25 D CA 1.308 55.505 54.000 0.328 0.000 0.882 25 D CB 0.677 41.664 40.800 0.313 0.000 1.201 25 D HN 0.772 nan 8.370 nan 0.000 0.443 26 G N -0.289 108.606 108.800 0.159 0.000 2.380 26 G HA2 0.380 4.337 3.960 -0.005 0.000 0.242 26 G HA3 0.380 4.337 3.960 -0.005 0.000 0.242 26 G C 1.090 176.041 174.900 0.085 0.000 1.298 26 G CA -0.046 45.112 45.100 0.098 0.000 0.878 26 G HN 0.806 nan 8.290 nan 0.000 0.542 27 G N 0.101 108.937 108.800 0.059 0.000 2.179 27 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.260 27 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.260 27 G C 1.448 176.379 174.900 0.053 0.000 0.977 27 G CA 1.060 46.191 45.100 0.052 0.000 0.641 27 G HN 1.966 nan 8.290 nan 0.000 0.533 28 C N -0.636 118.698 119.300 0.057 0.000 2.618 28 C HA 0.621 5.078 4.460 -0.005 0.000 0.264 28 C C 2.142 177.135 174.990 0.005 0.000 1.334 28 C CA 0.783 59.834 59.018 0.055 0.000 1.731 28 C CB -0.733 27.061 27.740 0.091 0.000 1.852 28 C HN 2.331 nan 8.230 nan 0.000 0.566 29 G N 0.727 109.525 108.800 -0.003 0.000 2.159 29 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.170 29 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.170 29 G C 0.743 175.623 174.900 -0.033 0.000 1.007 29 G CA 0.261 45.348 45.100 -0.023 0.000 0.672 29 G HN 0.532 nan 8.290 nan 0.000 0.507 30 K N -0.028 120.356 120.400 -0.027 0.000 1.985 30 K HA -0.058 4.259 4.320 -0.005 0.000 0.210 30 K C 2.569 179.161 176.600 -0.012 0.000 1.047 30 K CA 1.961 58.234 56.287 -0.024 0.000 0.932 30 K CB -0.409 32.078 32.500 -0.023 0.000 0.716 30 K HN 0.291 nan 8.250 nan 0.000 0.439 31 T N 0.992 115.542 114.554 -0.007 0.000 2.759 31 T HA -0.125 4.222 4.350 -0.005 0.000 0.269 31 T C 2.126 176.794 174.700 -0.053 0.000 1.042 31 T CA 1.602 63.692 62.100 -0.017 0.000 1.140 31 T CB -0.216 68.659 68.868 0.011 0.000 0.864 31 T HN 0.134 nan 8.240 nan 0.000 0.455 32 S N 1.076 116.752 115.700 -0.040 0.000 2.383 32 S HA 0.013 4.480 4.470 -0.005 0.000 0.227 32 S C 1.910 176.468 174.600 -0.070 0.000 1.026 32 S CA 0.445 58.613 58.200 -0.054 0.000 0.981 32 S CB -0.444 62.733 63.200 -0.038 0.000 0.818 32 S HN 0.223 nan 8.310 nan 0.000 0.472 33 L N 1.647 122.842 121.223 -0.047 0.000 2.042 33 L HA -0.039 4.298 4.340 -0.005 0.000 0.210 33 L C 2.045 178.909 176.870 -0.009 0.000 1.076 33 L CA 1.560 56.394 54.840 -0.010 0.000 0.749 33 L CB -0.503 41.568 42.059 0.020 0.000 0.893 33 L HN 0.301 nan 8.230 nan 0.000 0.432 34 L N -1.900 119.277 121.223 -0.076 0.000 2.056 34 L HA -0.226 4.111 4.340 -0.005 0.000 0.207 34 L C 2.463 179.157 176.870 -0.293 0.000 1.078 34 L CA 0.928 55.626 54.840 -0.236 0.000 0.749 34 L CB -0.194 41.625 42.059 -0.400 0.000 0.901 34 L HN 0.290 nan 8.230 nan 0.000 0.433 35 M N -0.982 118.479 119.600 -0.232 0.000 2.082 35 M HA -0.237 4.241 4.480 -0.005 0.000 0.258 35 M C 2.311 178.505 176.300 -0.176 0.000 1.071 35 M CA 1.723 56.911 55.300 -0.187 0.000 1.103 35 M CB -1.446 31.085 32.600 -0.115 0.000 1.307 35 M HN 0.099 nan 8.290 nan 0.000 0.409 36 V N -0.050 119.756 119.914 -0.179 0.000 2.287 36 V HA -0.277 3.840 4.120 -0.005 0.000 0.248 36 V C 2.289 178.272 176.094 -0.186 0.000 1.053 36 V CA 1.895 64.043 62.300 -0.254 0.000 1.027 36 V CB -0.882 30.704 31.823 -0.393 0.000 0.646 36 V HN 0.273 nan 8.190 nan 0.000 0.447 37 F N 1.270 120.998 119.950 -0.371 0.000 2.069 37 F HA -0.209 4.315 4.527 -0.005 0.000 0.298 37 F C 2.226 177.799 175.800 -0.379 0.000 1.113 37 F CA 1.566 59.260 58.000 -0.509 0.000 1.214 37 F CB -0.870 37.703 39.000 -0.711 0.000 0.978 37 F HN 0.087 nan 8.300 nan 0.000 0.474 38 A N 0.197 122.762 122.820 -0.424 0.000 1.832 38 A HA -0.026 4.291 4.320 -0.005 0.000 0.214 38 A C 1.586 179.019 177.584 -0.252 0.000 1.200 38 A CA 1.412 53.212 52.037 -0.396 0.000 0.610 38 A CB -1.857 16.964 19.000 -0.297 0.000 0.842 38 A HN 0.491 nan 8.150 nan 0.000 0.444 48 P HA 0.551 nan 4.420 nan 0.000 0.274 48 P C -0.281 177.022 177.300 0.005 0.000 1.231 48 P CA -0.152 62.966 63.100 0.030 0.000 0.790 48 P CB 0.455 32.181 31.700 0.043 0.000 0.951 49 T N 0.714 115.271 114.554 0.005 0.000 2.919 49 T HA 0.280 4.627 4.350 -0.005 0.000 0.302 49 T C 0.161 174.767 174.700 -0.158 0.000 1.031 49 T CA -0.316 61.709 62.100 -0.124 0.000 1.127 49 T CB 0.606 69.372 68.868 -0.171 0.000 0.952 49 T HN 0.221 nan 8.240 nan 0.000 0.540 50 V N 3.879 123.612 119.914 -0.301 0.000 2.495 50 V HA 0.569 4.686 4.120 -0.005 0.000 0.298 50 V C -0.846 175.064 176.094 -0.307 0.000 1.031 50 V CA -0.898 61.312 62.300 -0.151 0.000 0.871 50 V CB 1.028 32.822 31.823 -0.048 0.000 0.988 50 V HN 0.748 nan 8.190 nan 0.000 0.432 51 F N 1.865 121.912 119.950 0.161 0.000 2.507 51 F HA 0.605 5.129 4.527 -0.005 0.000 0.325 51 F C 0.287 176.184 175.800 0.161 0.000 1.116 51 F CA -0.672 57.484 58.000 0.260 0.000 0.930 51 F CB 1.920 41.204 39.000 0.473 0.000 1.146 51 F HN 0.408 nan 8.300 nan 0.000 0.447 52 E N 2.294 122.644 120.200 0.251 0.000 2.166 52 E HA 0.433 4.780 4.350 -0.005 0.000 0.275 52 E C -0.705 175.737 176.600 -0.264 0.000 0.941 52 E CA -0.893 55.480 56.400 -0.047 0.000 0.784 52 E CB 1.791 31.478 29.700 -0.021 0.000 1.115 52 E HN 0.404 nan 8.360 nan 0.000 0.399 53 R N 3.513 123.635 120.500 -0.630 0.000 2.437 53 R HA 0.332 4.669 4.340 -0.005 0.000 0.310 53 R C -1.439 174.435 176.300 -0.709 0.000 0.955 53 R CA -0.575 55.003 56.100 -0.871 0.000 0.851 53 R CB 0.700 30.194 30.300 -1.343 0.000 1.161 53 R HN 0.521 nan 8.270 nan 0.000 0.446 54 Y N 2.443 122.535 120.300 -0.347 0.000 2.352 54 Y HA 0.436 4.983 4.550 -0.004 0.000 0.339 54 Y C 0.846 176.581 175.900 -0.274 0.000 0.992 54 Y CA -0.502 57.451 58.100 -0.245 0.000 1.100 54 Y CB 2.191 40.549 38.460 -0.170 0.000 1.192 54 Y HN 0.509 nan 8.280 nan 0.000 0.458 55 M N 3.743 123.248 119.600 -0.159 0.000 2.111 55 M HA 0.645 5.122 4.480 -0.005 0.000 0.351 55 M C -1.420 174.814 176.300 -0.110 0.000 1.214 55 M CA -0.623 54.533 55.300 -0.241 0.000 1.120 55 M CB -0.397 32.031 32.600 -0.288 0.000 1.443 55 M HN 0.471 nan 8.290 nan 0.000 0.429 56 V N 3.497 123.366 119.914 -0.076 0.000 2.555 56 V HA 0.510 4.627 4.120 -0.005 0.000 0.302 56 V C -0.245 175.823 176.094 -0.044 0.000 1.038 56 V CA -1.320 60.914 62.300 -0.110 0.000 0.887 56 V CB 1.887 33.594 31.823 -0.195 0.000 0.991 56 V HN 0.978 nan 8.190 nan 0.000 0.434 57 N N 2.670 121.319 118.700 -0.086 0.000 2.479 57 N HA 0.639 5.376 4.740 -0.005 0.000 0.285 57 N C -0.883 174.602 175.510 -0.041 0.000 1.075 57 N CA -0.149 52.855 53.050 -0.077 0.000 0.967 57 N CB 1.987 40.405 38.487 -0.115 0.000 1.137 57 N HN 0.398 nan 8.380 nan 0.000 0.472 58 L N 1.557 122.797 121.223 0.028 0.000 2.371 58 L HA 0.414 4.751 4.340 -0.005 0.000 0.262 58 L C -0.513 176.389 176.870 0.053 0.000 1.006 58 L CA -0.815 54.087 54.840 0.103 0.000 0.818 58 L CB 2.148 44.363 42.059 0.260 0.000 1.354 58 L HN 0.506 nan 8.230 nan 0.000 0.415 59 Q N 1.455 121.290 119.800 0.058 0.000 2.303 59 Q HA 0.591 4.928 4.340 -0.005 0.000 0.257 59 Q C -1.233 174.801 176.000 0.058 0.000 0.941 59 Q CA -0.209 55.616 55.803 0.035 0.000 0.931 59 Q CB 1.886 30.635 28.738 0.018 0.000 1.215 59 Q HN 0.560 nan 8.270 nan 0.000 0.437 60 V N 1.845 121.789 119.914 0.050 0.000 2.656 60 V HA 0.356 4.473 4.120 -0.005 0.000 0.307 60 V C 0.228 176.345 176.094 0.038 0.000 1.051 60 V CA -0.537 61.795 62.300 0.054 0.000 0.893 60 V CB 1.517 33.379 31.823 0.064 0.000 0.999 60 V HN 0.859 nan 8.190 nan 0.000 0.426 61 K N 2.995 123.416 120.400 0.036 0.000 3.903 61 K HA -0.099 4.218 4.320 -0.005 0.000 0.275 61 K C 1.507 178.120 176.600 0.023 0.000 0.825 61 K CA 1.727 58.031 56.287 0.027 0.000 0.684 61 K CB -2.059 30.457 32.500 0.027 0.000 1.707 61 K HN 2.566 nan 8.250 nan 0.000 0.435 62 G N -2.600 106.212 108.800 0.020 0.000 2.268 62 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.240 62 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.240 62 G C 0.470 175.377 174.900 0.012 0.000 1.010 62 G CA 0.740 45.849 45.100 0.014 0.000 0.618 62 G HN 1.519 nan 8.290 nan 0.000 0.516 63 K N 1.250 121.660 120.400 0.015 0.000 2.340 63 K HA 0.763 5.080 4.320 -0.005 0.000 0.244 63 K C -2.715 173.889 176.600 0.006 0.000 0.973 63 K CA -1.068 55.226 56.287 0.011 0.000 0.828 63 K CB 2.910 35.420 32.500 0.016 0.000 1.226 63 K HN 0.252 nan 8.250 nan 0.000 0.437 64 P HA 0.484 nan 4.420 nan 0.000 0.282 64 P C -1.004 176.266 177.300 -0.049 0.000 1.249 64 P CA -0.425 62.650 63.100 -0.042 0.000 0.806 64 P CB 0.968 32.624 31.700 -0.074 0.000 0.984 65 V N 3.215 123.091 119.914 -0.064 0.000 2.686 65 V HA 0.230 4.347 4.120 -0.005 0.000 0.306 65 V C -0.068 175.991 176.094 -0.059 0.000 1.065 65 V CA -0.668 61.622 62.300 -0.016 0.000 0.894 65 V CB 1.712 33.573 31.823 0.063 0.000 1.004 65 V HN 0.591 nan 8.190 nan 0.000 0.424 66 H N 4.703 123.840 119.070 0.112 0.000 2.723 66 H HA 0.366 4.919 4.556 -0.005 0.000 0.294 66 H C -0.756 174.699 175.328 0.212 0.000 1.079 66 H CA -0.430 55.698 56.048 0.134 0.000 1.411 66 H CB 1.516 31.382 29.762 0.172 0.000 1.439 66 H HN 0.233 nan 8.280 nan 0.000 0.474 67 L N 4.369 125.752 121.223 0.267 0.000 2.312 67 L HA 0.154 4.491 4.340 -0.005 0.000 0.281 67 L C 0.635 177.651 176.870 0.244 0.000 1.070 67 L CA -0.146 54.864 54.840 0.285 0.000 0.805 67 L CB 0.564 42.768 42.059 0.243 0.000 1.174 67 L HN 0.549 nan 8.230 nan 0.000 0.434 68 H N 4.963 124.125 119.070 0.153 0.000 2.638 68 H HA 0.440 4.993 4.556 -0.005 0.000 0.317 68 H C -0.785 174.629 175.328 0.143 0.000 1.006 68 H CA -0.519 55.587 56.048 0.098 0.000 1.222 68 H CB 1.411 31.253 29.762 0.134 0.000 1.419 68 H HN 0.404 nan 8.280 nan 0.000 0.489 69 I N 3.253 123.911 120.570 0.146 0.000 2.354 69 I HA 0.126 4.293 4.170 -0.005 0.000 0.292 69 I C -0.669 175.538 176.117 0.150 0.000 0.989 69 I CA -0.501 60.932 61.300 0.222 0.000 1.188 69 I CB 1.238 39.345 38.000 0.179 0.000 1.342 69 I HN 0.378 nan 8.210 nan 0.000 0.457 70 W N 5.126 126.563 121.300 0.228 0.000 2.478 70 W HA 0.467 5.124 4.660 -0.005 0.000 0.318 70 W C -0.237 176.415 176.519 0.222 0.000 1.062 70 W CA -0.127 57.353 57.345 0.226 0.000 1.210 70 W CB 1.213 30.783 29.460 0.182 0.000 1.325 70 W HN 0.305 nan 8.180 nan 0.000 0.496 71 D N 1.214 121.878 120.400 0.440 0.000 2.671 71 D HA 0.510 5.147 4.640 -0.005 0.000 0.232 71 D C -0.357 176.100 176.300 0.262 0.000 1.114 71 D CA -0.346 53.834 54.000 0.300 0.000 0.858 71 D CB 1.920 42.879 40.800 0.264 0.000 1.544 71 D HN 0.156 nan 8.370 nan 0.000 0.471 89 A N 0.381 123.207 122.820 0.010 0.000 2.440 89 A HA 0.668 4.985 4.320 -0.005 0.000 0.251 89 A C 0.375 177.981 177.584 0.037 0.000 1.089 89 A CA 0.830 52.881 52.037 0.024 0.000 0.779 89 A CB 0.661 19.682 19.000 0.035 0.000 1.022 89 A HN 0.733 nan 8.150 nan 0.000 0.492 90 S N -0.397 115.323 115.700 0.033 0.000 2.627 90 S HA 0.777 5.244 4.470 -0.005 0.000 0.283 90 S C -1.057 173.567 174.600 0.040 0.000 1.127 90 S CA -0.441 57.783 58.200 0.040 0.000 0.863 90 S CB 1.900 65.111 63.200 0.017 0.000 1.121 90 S HN 1.617 nan 8.310 nan 0.000 0.479 91 V N 2.018 121.961 119.914 0.048 0.000 3.036 91 V HA 0.514 4.631 4.120 -0.005 0.000 0.288 91 V C -2.175 173.939 176.094 0.035 0.000 1.407 91 V CA -0.564 61.757 62.300 0.035 0.000 0.983 91 V CB 1.749 33.589 31.823 0.028 0.000 1.128 91 V HN 0.806 nan 8.190 nan 0.000 0.439 92 L N 6.009 127.244 121.223 0.020 0.000 2.322 92 L HA 0.614 4.951 4.340 -0.005 0.000 0.281 92 L C -0.806 176.054 176.870 -0.016 0.000 1.014 92 L CA -0.633 54.216 54.840 0.014 0.000 0.815 92 L CB 1.794 43.870 42.059 0.027 0.000 1.247 92 L HN 0.512 nan 8.230 nan 0.000 0.421 93 L N 5.406 126.602 121.223 -0.045 0.000 2.277 93 L HA 0.410 4.747 4.340 -0.005 0.000 0.284 93 L C -0.427 176.391 176.870 -0.087 0.000 1.028 93 L CA -0.439 54.345 54.840 -0.093 0.000 0.835 93 L CB 1.055 43.010 42.059 -0.172 0.000 1.215 93 L HN 0.444 nan 8.230 nan 0.000 0.425 94 L N 3.365 124.563 121.223 -0.043 0.000 2.342 94 L HA 0.256 4.593 4.340 -0.005 0.000 0.285 94 L C -0.274 176.608 176.870 0.020 0.000 1.095 94 L CA -0.153 54.668 54.840 -0.033 0.000 0.843 94 L CB 0.721 42.823 42.059 0.072 0.000 1.201 94 L HN 0.680 nan 8.230 nan 0.000 0.445 95 C N 4.298 123.567 119.300 -0.051 0.000 2.358 95 C HA 0.723 5.181 4.460 -0.005 0.000 0.342 95 C C 0.065 175.146 174.990 0.153 0.000 1.234 95 C CA -0.671 58.331 59.018 -0.027 0.000 1.969 95 C CB 0.574 28.248 27.740 -0.110 0.000 2.346 95 C HN 0.668 nan 8.230 nan 0.000 0.525 96 F N 0.114 120.097 119.950 0.055 0.000 2.626 96 F HA 0.597 5.120 4.527 -0.006 0.000 0.311 96 F C -0.819 175.031 175.800 0.085 0.000 1.088 96 F CA -1.111 56.957 58.000 0.113 0.000 0.949 96 F CB 0.726 39.868 39.000 0.236 0.000 1.322 96 F HN 0.377 nan 8.300 nan 0.000 0.461 97 D N 1.812 122.348 120.400 0.227 0.000 2.317 97 D HA 0.185 4.822 4.640 -0.005 0.000 0.252 97 D C 1.257 177.694 176.300 0.227 0.000 1.174 97 D CA -0.203 53.860 54.000 0.104 0.000 0.866 97 D CB 1.976 42.847 40.800 0.119 0.000 1.127 97 D HN 0.655 nan 8.370 nan 0.000 0.467 98 V N 2.044 121.997 119.914 0.065 0.000 2.867 98 V HA -0.126 3.991 4.120 -0.005 0.000 0.260 98 V C 1.592 177.752 176.094 0.110 0.000 1.099 98 V CA 1.975 64.366 62.300 0.152 0.000 1.122 98 V CB -1.401 30.454 31.823 0.054 0.000 0.708 98 V HN 0.698 nan 8.190 nan 0.000 0.490 99 T N -3.107 111.499 114.554 0.086 0.000 3.122 99 T HA 0.229 4.576 4.350 -0.005 0.000 0.250 99 T C 0.840 175.589 174.700 0.082 0.000 1.067 99 T CA 0.613 62.753 62.100 0.066 0.000 0.966 99 T CB -0.003 68.893 68.868 0.046 0.000 1.002 99 T HN 0.475 nan 8.240 nan 0.000 0.542 100 S N 2.104 117.880 115.700 0.127 0.000 2.426 100 S HA 0.449 4.916 4.470 -0.005 0.000 0.236 100 S C -2.054 172.648 174.600 0.169 0.000 1.368 100 S CA -1.536 56.747 58.200 0.137 0.000 1.154 100 S CB 1.042 64.333 63.200 0.151 0.000 1.037 100 S HN -0.002 nan 8.310 nan 0.000 0.481 101 P HA -0.125 nan 4.420 nan 0.000 0.218 101 P C 1.425 178.830 177.300 0.174 0.000 1.146 101 P CA 0.890 64.078 63.100 0.146 0.000 0.813 101 P CB 0.144 31.900 31.700 0.094 0.000 0.778 102 N N -0.668 118.114 118.700 0.137 0.000 2.084 102 N HA -0.125 4.612 4.740 -0.005 0.000 0.190 102 N C 1.826 177.431 175.510 0.158 0.000 1.030 102 N CA 1.992 55.115 53.050 0.122 0.000 0.849 102 N CB -0.554 37.992 38.487 0.099 0.000 1.012 102 N HN 0.193 nan 8.380 nan 0.000 0.423 103 S N 0.207 116.035 115.700 0.214 0.000 2.383 103 S HA -0.144 4.323 4.470 -0.005 0.000 0.229 103 S C 2.002 176.778 174.600 0.294 0.000 1.030 103 S CA 0.648 59.020 58.200 0.286 0.000 1.002 103 S CB -0.778 62.617 63.200 0.325 0.000 0.829 103 S HN 0.322 nan 8.310 nan 0.000 0.467 104 F N 3.385 123.334 119.950 -0.001 0.000 2.051 104 F HA -0.029 4.496 4.527 -0.004 0.000 0.296 104 F C 1.842 177.547 175.800 -0.159 0.000 1.122 104 F CA 1.815 59.608 58.000 -0.345 0.000 1.201 104 F CB -0.929 37.805 39.000 -0.444 0.000 0.978 104 F HN 0.085 nan 8.300 nan 0.000 0.472 105 D N 0.301 120.638 120.400 -0.105 0.000 2.149 105 D HA -0.232 4.406 4.640 -0.005 0.000 0.194 105 D C 1.831 178.093 176.300 -0.063 0.000 1.001 105 D CA 1.536 55.447 54.000 -0.148 0.000 0.849 105 D CB -0.635 40.153 40.800 -0.021 0.000 0.939 105 D HN 0.288 nan 8.370 nan 0.000 0.449 106 N N 0.161 118.877 118.700 0.027 0.000 2.459 106 N HA -0.062 4.675 4.740 -0.005 0.000 0.181 106 N C 1.646 177.261 175.510 0.176 0.000 1.046 106 N CA 0.083 53.166 53.050 0.055 0.000 0.904 106 N CB 0.008 38.560 38.487 0.109 0.000 0.964 106 N HN 0.212 nan 8.380 nan 0.000 0.444 107 I N -0.083 120.607 120.570 0.201 0.000 2.142 107 I HA -0.242 3.925 4.170 -0.005 0.000 0.240 107 I C 2.009 178.241 176.117 0.191 0.000 1.078 107 I CA 1.070 62.529 61.300 0.265 0.000 1.343 107 I CB -1.107 36.930 38.000 0.063 0.000 1.046 107 I HN 0.042 nan 8.210 nan 0.000 0.405 108 F N 2.089 121.979 119.950 -0.099 0.000 2.187 108 F HA -0.099 4.426 4.527 -0.003 0.000 0.295 108 F C 2.268 178.072 175.800 0.007 0.000 1.091 108 F CA 1.304 59.269 58.000 -0.058 0.000 1.308 108 F CB -0.166 38.716 39.000 -0.196 0.000 1.030 108 F HN 0.099 nan 8.300 nan 0.000 0.487 109 N N 0.067 118.825 118.700 0.097 0.000 2.409 109 N HA -0.066 4.671 4.740 -0.005 0.000 0.179 109 N C 1.622 177.046 175.510 -0.143 0.000 1.032 109 N CA 1.044 54.091 53.050 -0.006 0.000 0.898 109 N CB -0.023 38.472 38.487 0.013 0.000 0.971 109 N HN 0.343 nan 8.380 nan 0.000 0.441 110 R N -1.168 119.204 120.500 -0.213 0.000 2.562 110 R HA 0.173 4.510 4.340 -0.005 0.000 0.191 110 R C 1.166 177.194 176.300 -0.454 0.000 0.835 110 R CA 0.221 56.063 56.100 -0.430 0.000 1.036 110 R CB -0.628 29.291 30.300 -0.635 0.000 1.437 110 R HN 0.045 nan 8.270 nan 0.000 0.654 111 W N -0.525 120.785 121.300 0.016 0.000 2.539 111 W HA 0.133 4.789 4.660 -0.006 0.000 0.281 111 W C 1.716 178.274 176.519 0.064 0.000 1.220 111 W CA 0.224 57.593 57.345 0.040 0.000 1.332 111 W CB -0.434 29.066 29.460 0.065 0.000 1.095 111 W HN 0.065 nan 8.180 nan 0.000 0.571 112 Y N 2.451 122.805 120.300 0.090 0.000 2.128 112 Y HA -0.167 4.380 4.550 -0.004 0.000 0.284 112 Y C -0.814 175.050 175.900 -0.060 0.000 1.154 112 Y CA 1.238 59.324 58.100 -0.025 0.000 1.149 112 Y CB -1.983 36.368 38.460 -0.182 0.000 0.976 112 Y HN -0.189 nan 8.280 nan 0.000 0.505 113 P HA -0.139 nan 4.420 nan 0.000 0.214 113 P C 1.838 179.043 177.300 -0.158 0.000 1.162 113 P CA 2.275 65.168 63.100 -0.345 0.000 0.879 113 P CB -0.125 31.410 31.700 -0.276 0.000 0.786 114 E N -0.648 119.511 120.200 -0.068 0.000 2.065 114 E HA -0.216 4.131 4.350 -0.005 0.000 0.201 114 E C 2.399 179.050 176.600 0.084 0.000 1.016 114 E CA 1.658 58.072 56.400 0.023 0.000 0.818 114 E CB -1.919 27.838 29.700 0.095 0.000 0.749 114 E HN 0.289 nan 8.360 nan 0.000 0.453 115 V N 0.745 120.725 119.914 0.110 0.000 2.427 115 V HA -0.220 3.897 4.120 -0.005 0.000 0.248 115 V C 2.166 178.285 176.094 0.042 0.000 1.051 115 V CA 2.739 65.102 62.300 0.106 0.000 1.048 115 V CB -0.812 31.106 31.823 0.159 0.000 0.666 115 V HN 0.317 nan 8.190 nan 0.000 0.456 116 N N -1.375 117.298 118.700 -0.045 0.000 2.270 116 N HA -0.130 4.607 4.740 -0.005 0.000 0.181 116 N C 1.750 177.221 175.510 -0.065 0.000 1.016 116 N CA 1.514 54.499 53.050 -0.109 0.000 0.870 116 N CB -0.228 38.038 38.487 -0.367 0.000 0.979 116 N HN 0.842 nan 8.380 nan 0.000 0.431 117 H N -1.217 117.780 119.070 -0.122 0.000 2.261 117 H HA -0.017 4.536 4.556 -0.005 0.000 0.301 117 H C 2.189 177.485 175.328 -0.054 0.000 1.067 117 H CA 2.886 58.880 56.048 -0.089 0.000 1.297 117 H CB -0.868 28.840 29.762 -0.089 0.000 1.377 117 H HN 0.151 nan 8.280 nan 0.000 0.492 118 F N -0.050 119.941 119.950 0.068 0.000 2.031 118 F HA -0.103 4.421 4.527 -0.005 0.000 0.295 118 F C 2.992 178.767 175.800 -0.042 0.000 1.133 118 F CA 1.596 59.605 58.000 0.015 0.000 1.188 118 F CB -1.435 37.612 39.000 0.080 0.000 0.974 118 F HN 0.526 nan 8.300 nan 0.000 0.473 119 C N -0.684 118.609 119.300 -0.013 0.000 2.562 119 C HA 0.408 4.865 4.460 -0.005 0.000 0.266 119 C C 2.203 177.179 174.990 -0.023 0.000 1.382 119 C CA 0.904 59.913 59.018 -0.015 0.000 1.742 119 C CB -0.893 26.852 27.740 0.009 0.000 1.812 119 C HN 1.125 nan 8.230 nan 0.000 0.559 120 K N 1.101 121.479 120.400 -0.037 0.000 2.331 120 K HA -0.364 3.953 4.320 -0.005 0.000 0.159 120 K C 0.983 177.579 176.600 -0.008 0.000 0.830 120 K CA 2.615 58.881 56.287 -0.035 0.000 0.383 120 K CB -2.037 nan 32.500 nan 0.000 0.742 120 K HN 0.900 nan 8.250 nan 0.000 0.782 121 K N 0.770 121.165 120.400 -0.009 0.000 3.001 121 K HA 0.579 4.896 4.320 -0.005 0.000 0.257 121 K C 0.024 176.629 176.600 0.007 0.000 1.290 121 K CA 0.453 56.742 56.287 0.003 0.000 1.252 121 K CB -0.368 nan 32.500 nan 0.000 1.656 121 K HN 1.080 nan 8.250 nan 0.000 0.351 122 V N 2.333 122.255 119.914 0.014 0.000 2.448 122 V HA 0.393 4.510 4.120 -0.005 0.000 0.295 122 V C -2.487 173.624 176.094 0.028 0.000 1.025 122 V CA -2.257 60.053 62.300 0.017 0.000 0.859 122 V CB 1.725 33.555 31.823 0.011 0.000 0.988 122 V HN 0.499 nan 8.190 nan 0.000 0.431 123 P HA 0.338 nan 4.420 nan 0.000 0.271 123 P C -0.628 176.689 177.300 0.030 0.000 1.216 123 P CA -0.130 62.987 63.100 0.028 0.000 0.776 123 P CB 0.614 32.327 31.700 0.022 0.000 0.881 124 I N 3.510 124.100 120.570 0.035 0.000 2.404 124 I HA 0.403 4.570 4.170 -0.005 0.000 0.293 124 I C 0.378 176.507 176.117 0.020 0.000 0.992 124 I CA -0.731 60.590 61.300 0.036 0.000 1.149 124 I CB 0.945 38.982 38.000 0.062 0.000 1.315 124 I HN 0.314 nan 8.210 nan 0.000 0.446 125 I N 4.744 125.313 120.570 -0.002 0.000 2.433 125 I HA 0.446 4.613 4.170 -0.005 0.000 0.292 125 I C -0.343 175.773 176.117 -0.002 0.000 1.001 125 I CA -0.910 60.379 61.300 -0.018 0.000 1.119 125 I CB 2.072 40.024 38.000 -0.080 0.000 1.289 125 I HN 0.280 nan 8.210 nan 0.000 0.438 126 V N 7.225 127.176 119.914 0.062 0.000 2.461 126 V HA 0.255 4.372 4.120 -0.005 0.000 0.275 126 V C 0.017 176.119 176.094 0.013 0.000 1.047 126 V CA -0.425 61.972 62.300 0.162 0.000 0.955 126 V CB 1.556 33.610 31.823 0.384 0.000 0.988 126 V HN 0.382 nan 8.190 nan 0.000 0.471 127 V N 4.221 124.091 119.914 -0.074 0.000 2.409 127 V HA 0.604 4.721 4.120 -0.005 0.000 0.291 127 V C 0.667 176.470 176.094 -0.486 0.000 1.020 127 V CA -0.505 61.598 62.300 -0.329 0.000 0.848 127 V CB 1.703 33.333 31.823 -0.322 0.000 0.990 127 V HN 0.935 nan 8.190 nan 0.000 0.430 128 G N 3.253 111.645 108.800 -0.680 0.000 2.333 128 G HA2 0.453 4.410 3.960 -0.005 0.000 0.290 128 G HA3 0.453 4.410 3.960 -0.005 0.000 0.290 128 G C -0.214 174.350 174.900 -0.560 0.000 1.150 128 G CA -0.136 44.384 45.100 -0.967 0.000 0.895 128 G HN 0.763 nan 8.290 nan 0.000 0.444 129 C N 1.529 120.529 119.300 -0.499 0.000 2.349 129 C HA 0.599 5.056 4.460 -0.005 0.000 0.361 129 C C 0.814 175.710 174.990 -0.156 0.000 1.189 129 C CA -0.720 58.143 59.018 -0.258 0.000 2.155 129 C CB 1.286 28.908 27.740 -0.197 0.000 2.336 129 C HN 0.943 nan 8.230 nan 0.000 0.540 130 K N -0.319 120.026 120.400 -0.093 0.000 3.117 130 K HA -0.196 4.121 4.320 -0.005 0.000 0.269 130 K C 0.972 177.554 176.600 -0.031 0.000 1.098 130 K CA 0.785 57.046 56.287 -0.045 0.000 0.785 130 K CB -2.080 30.405 32.500 -0.024 0.000 1.242 130 K HN 1.041 nan 8.250 nan 0.000 0.491 131 T N -1.290 113.241 114.554 -0.038 0.000 2.946 131 T HA -0.196 4.151 4.350 -0.005 0.000 0.271 131 T C 1.499 176.204 174.700 0.009 0.000 1.104 131 T CA 1.530 63.624 62.100 -0.010 0.000 1.114 131 T CB -0.251 68.615 68.868 -0.002 0.000 0.867 131 T HN 0.486 nan 8.240 nan 0.000 0.513 132 D N 1.746 122.150 120.400 0.007 0.000 2.218 132 D HA -0.110 4.527 4.640 -0.005 0.000 0.204 132 D C 1.920 178.229 176.300 0.015 0.000 0.976 132 D CA 0.632 54.641 54.000 0.015 0.000 0.853 132 D CB -0.446 40.365 40.800 0.018 0.000 0.939 132 D HN 0.435 nan 8.370 nan 0.000 0.481 133 L N -0.062 121.170 121.223 0.014 0.000 2.552 133 L HA 0.083 4.420 4.340 -0.005 0.000 0.227 133 L C 2.669 179.550 176.870 0.019 0.000 1.146 133 L CA 0.072 54.922 54.840 0.017 0.000 0.858 133 L CB -0.150 41.920 42.059 0.018 0.000 0.969 133 L HN -0.093 nan 8.230 nan 0.000 0.451 134 R N -0.030 120.482 120.500 0.020 0.000 2.081 134 R HA -0.141 4.196 4.340 -0.005 0.000 0.235 134 R C 2.429 178.740 176.300 0.019 0.000 1.131 134 R CA 1.124 57.237 56.100 0.022 0.000 0.960 134 R CB -0.333 29.983 30.300 0.027 0.000 0.856 134 R HN 0.103 nan 8.270 nan 0.000 0.436 135 K N 0.669 121.079 120.400 0.017 0.000 2.209 135 K HA -0.089 4.228 4.320 -0.005 0.000 0.204 135 K C 0.594 177.202 176.600 0.014 0.000 1.048 135 K CA 0.717 57.013 56.287 0.015 0.000 0.940 135 K CB -0.651 31.857 32.500 0.014 0.000 0.729 135 K HN 0.288 nan 8.250 nan 0.000 0.451 136 D N 0.813 121.222 120.400 0.015 0.000 2.349 136 D HA 0.022 4.659 4.640 -0.005 0.000 0.266 136 D C 0.608 176.917 176.300 0.014 0.000 1.293 136 D CA 0.372 54.380 54.000 0.015 0.000 0.926 136 D CB 0.716 41.526 40.800 0.016 0.000 1.090 136 D HN 0.183 nan 8.370 nan 0.000 0.502 137 K N 1.319 121.726 120.400 0.012 0.000 2.103 137 K HA -0.121 4.196 4.320 -0.005 0.000 0.204 137 K C 2.176 178.783 176.600 0.012 0.000 1.052 137 K CA 1.072 57.366 56.287 0.011 0.000 0.945 137 K CB 0.097 32.602 32.500 0.009 0.000 0.722 137 K HN 0.403 nan 8.250 nan 0.000 0.443 138 S N 1.271 116.978 115.700 0.012 0.000 2.345 138 S HA -0.149 4.318 4.470 -0.005 0.000 0.220 138 S C 2.020 176.629 174.600 0.015 0.000 1.031 138 S CA 0.858 59.066 58.200 0.013 0.000 0.996 138 S CB -0.490 62.718 63.200 0.013 0.000 0.882 138 S HN 0.151 nan 8.310 nan 0.000 0.445 139 L N 2.014 123.247 121.223 0.016 0.000 2.017 139 L HA 0.027 4.364 4.340 -0.005 0.000 0.208 139 L C 2.607 179.489 176.870 0.019 0.000 1.073 139 L CA 1.487 56.339 54.840 0.020 0.000 0.745 139 L CB -0.983 41.090 42.059 0.022 0.000 0.894 139 L HN 0.269 nan 8.230 nan 0.000 0.432 140 V N 0.129 120.053 119.914 0.017 0.000 2.282 140 V HA -0.373 3.744 4.120 -0.005 0.000 0.249 140 V C 2.411 178.513 176.094 0.014 0.000 1.057 140 V CA 2.195 64.505 62.300 0.015 0.000 1.032 140 V CB -0.987 30.844 31.823 0.013 0.000 0.645 140 V HN 0.637 nan 8.190 nan 0.000 0.447 141 N N -0.057 118.651 118.700 0.013 0.000 2.188 141 N HA -0.196 4.541 4.740 -0.005 0.000 0.184 141 N C 1.840 177.358 175.510 0.013 0.000 1.018 141 N CA 1.539 54.596 53.050 0.012 0.000 0.858 141 N CB -0.201 38.292 38.487 0.011 0.000 0.989 141 N HN 0.442 nan 8.380 nan 0.000 0.426 142 K N 0.034 120.443 120.400 0.015 0.000 2.097 142 K HA -0.041 4.276 4.320 -0.005 0.000 0.205 142 K C 1.853 178.464 176.600 0.018 0.000 1.050 142 K CA 0.783 57.080 56.287 0.016 0.000 0.938 142 K CB -0.063 32.447 32.500 0.018 0.000 0.718 142 K HN 0.190 nan 8.250 nan 0.000 0.442 143 L N 0.063 121.297 121.223 0.019 0.000 1.955 143 L HA -0.271 4.066 4.340 -0.005 0.000 0.213 143 L C 2.733 179.612 176.870 0.016 0.000 1.072 143 L CA 1.723 56.575 54.840 0.020 0.000 0.755 143 L CB -0.715 41.356 42.059 0.021 0.000 0.888 143 L HN 0.155 nan 8.230 nan 0.000 0.432 144 R N 0.454 120.962 120.500 0.014 0.000 2.154 144 R HA -0.221 4.116 4.340 -0.005 0.000 0.248 144 R C 2.549 178.855 176.300 0.011 0.000 1.155 144 R CA 1.871 57.978 56.100 0.011 0.000 0.979 144 R CB -1.219 29.086 30.300 0.009 0.000 0.869 144 R HN 0.604 nan 8.270 nan 0.000 0.452 145 R N 0.468 120.975 120.500 0.012 0.000 2.148 145 R HA 0.155 4.492 4.340 -0.005 0.000 0.223 145 R C 1.780 178.087 176.300 0.012 0.000 1.088 145 R CA 1.397 57.504 56.100 0.011 0.000 0.985 145 R CB -1.033 29.273 30.300 0.011 0.000 0.880 145 R HN 0.602 nan 8.270 nan 0.000 0.451 146 N N -0.357 118.351 118.700 0.014 0.000 2.295 146 N HA 0.154 4.891 4.740 -0.005 0.000 0.221 146 N C 0.769 176.288 175.510 0.014 0.000 1.129 146 N CA 0.687 53.745 53.050 0.015 0.000 0.836 146 N CB 1.038 39.535 38.487 0.018 0.000 1.040 146 N HN 0.595 nan 8.380 nan 0.000 0.494 147 G N 0.453 109.260 108.800 0.012 0.000 2.184 147 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.264 147 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.264 147 G C 0.169 175.077 174.900 0.013 0.000 0.975 147 G CA 0.312 45.419 45.100 0.011 0.000 0.642 147 G HN 0.294 nan 8.290 nan 0.000 0.536 148 L N -0.735 120.497 121.223 0.016 0.000 2.569 148 L HA 0.851 5.188 4.340 -0.005 0.000 0.247 148 L C 0.449 177.327 176.870 0.013 0.000 1.135 148 L CA -0.460 54.391 54.840 0.018 0.000 0.812 148 L CB 1.470 43.545 42.059 0.025 0.000 1.431 148 L HN 0.177 nan 8.230 nan 0.000 0.499 149 E N -0.710 119.496 120.200 0.009 0.000 2.375 149 E HA 0.376 4.723 4.350 -0.005 0.000 0.280 149 E C -2.786 173.808 176.600 -0.010 0.000 0.972 149 E CA -1.479 54.921 56.400 0.001 0.000 0.782 149 E CB 2.206 31.905 29.700 -0.002 0.000 1.229 149 E HN 0.449 nan 8.360 nan 0.000 0.439 150 P HA 0.246 nan 4.420 nan 0.000 0.271 150 P C -0.463 176.805 177.300 -0.053 0.000 1.216 150 P CA -0.392 62.700 63.100 -0.012 0.000 0.776 150 P CB 0.594 32.298 31.700 0.007 0.000 0.881 151 V N 3.052 122.906 119.914 -0.100 0.000 2.479 151 V HA 0.111 4.228 4.120 -0.005 0.000 0.281 151 V C 1.100 177.137 176.094 -0.094 0.000 1.031 151 V CA 0.058 62.214 62.300 -0.239 0.000 1.038 151 V CB -0.222 31.316 31.823 -0.474 0.000 0.981 151 V HN 0.729 nan 8.190 nan 0.000 0.478 152 T N 1.852 116.360 114.554 -0.076 0.000 2.874 152 T HA 0.273 4.620 4.350 -0.005 0.000 0.281 152 T C 0.822 175.562 174.700 0.066 0.000 0.994 152 T CA -0.285 61.837 62.100 0.038 0.000 1.015 152 T CB 0.837 69.747 68.868 0.070 0.000 1.028 152 T HN 0.490 nan 8.240 nan 0.000 0.523 153 Y N 0.990 121.324 120.300 0.056 0.000 2.040 153 Y HA -0.307 4.241 4.550 -0.005 0.000 0.275 153 Y C 2.772 178.656 175.900 -0.026 0.000 1.171 153 Y CA 2.754 60.911 58.100 0.095 0.000 1.123 153 Y CB -0.829 37.719 38.460 0.146 0.000 0.963 153 Y HN 1.025 nan 8.280 nan 0.000 0.493 154 H N 0.010 119.192 119.070 0.187 0.000 2.319 154 H HA -0.219 4.336 4.556 -0.001 0.000 0.297 154 H C 2.482 177.758 175.328 -0.087 0.000 1.097 154 H CA 2.458 58.554 56.048 0.081 0.000 1.285 154 H CB -0.343 29.464 29.762 0.076 0.000 1.368 154 H HN 0.377 nan 8.280 nan 0.000 0.495 155 R N -0.208 120.196 120.500 -0.160 0.000 2.075 155 R HA -0.048 4.289 4.340 -0.005 0.000 0.232 155 R C 2.623 178.754 176.300 -0.282 0.000 1.126 155 R CA 1.411 57.374 56.100 -0.228 0.000 0.963 155 R CB -0.749 29.467 30.300 -0.140 0.000 0.858 155 R HN 0.450 nan 8.270 nan 0.000 0.435 156 G N 0.242 108.761 108.800 -0.469 0.000 2.469 156 G HA2 -0.357 3.601 3.960 -0.005 0.000 0.220 156 G HA3 -0.357 3.601 3.960 -0.005 0.000 0.220 156 G C 1.345 175.625 174.900 -1.034 0.000 1.136 156 G CA 0.866 45.484 45.100 -0.802 0.000 0.759 156 G HN 0.440 nan 8.290 nan 0.000 0.562 157 Q N -0.341 118.917 119.800 -0.903 0.000 2.046 157 Q HA -0.083 4.255 4.340 -0.005 0.000 0.200 157 Q C 2.593 178.411 176.000 -0.304 0.000 0.975 157 Q CA 1.297 56.794 55.803 -0.511 0.000 0.836 157 Q CB -0.021 28.536 28.738 -0.302 0.000 0.896 157 Q HN 0.355 nan 8.270 nan 0.000 0.428 158 E N 0.218 120.217 120.200 -0.335 0.000 2.049 158 E HA -0.255 4.092 4.350 -0.005 0.000 0.198 158 E C 1.857 178.348 176.600 -0.181 0.000 1.007 158 E CA 1.403 57.655 56.400 -0.246 0.000 0.809 158 E CB -0.429 29.110 29.700 -0.268 0.000 0.749 158 E HN 0.358 nan 8.360 nan 0.000 0.450 159 M N 1.103 120.610 119.600 -0.155 0.000 2.089 159 M HA -0.192 4.285 4.480 -0.005 0.000 0.257 159 M C 2.110 178.343 176.300 -0.112 0.000 1.071 159 M CA 2.101 57.303 55.300 -0.163 0.000 1.096 159 M CB -0.707 31.819 32.600 -0.122 0.000 1.330 159 M HN 0.079 nan 8.290 nan 0.000 0.403 160 A N -0.028 122.747 122.820 -0.075 0.000 1.883 160 A HA -0.227 4.090 4.320 -0.005 0.000 0.217 160 A C 2.303 179.851 177.584 -0.059 0.000 1.186 160 A CA 2.180 54.206 52.037 -0.019 0.000 0.624 160 A CB -0.750 18.279 19.000 0.048 0.000 0.822 160 A HN 0.627 nan 8.150 nan 0.000 0.444 161 R N 0.054 120.510 120.500 -0.074 0.000 2.091 161 R HA -0.122 4.215 4.340 -0.005 0.000 0.238 161 R C 2.440 178.690 176.300 -0.082 0.000 1.136 161 R CA 1.762 57.823 56.100 -0.065 0.000 0.959 161 R CB -0.452 29.812 30.300 -0.060 0.000 0.856 161 R HN 0.721 nan 8.270 nan 0.000 0.437 162 S N -0.452 115.188 115.700 -0.099 0.000 2.607 162 S HA 0.014 4.481 4.470 -0.005 0.000 0.224 162 S C 1.493 175.982 174.600 -0.184 0.000 0.969 162 S CA 0.319 58.483 58.200 -0.061 0.000 0.927 162 S CB 0.536 63.705 63.200 -0.053 0.000 0.772 162 S HN 0.042 nan 8.310 nan 0.000 0.533 163 V N 0.850 120.559 119.914 -0.342 0.000 3.380 163 V HA 0.453 4.570 4.120 -0.005 0.000 0.307 163 V C 1.449 177.258 176.094 -0.475 0.000 1.434 163 V CA 0.331 62.127 62.300 -0.839 0.000 1.075 163 V CB -0.314 31.185 31.823 -0.541 0.000 0.954 163 V HN 0.663 nan 8.190 nan 0.000 0.444 164 G N 1.328 110.009 108.800 -0.199 0.000 2.198 164 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.260 164 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.260 164 G C 0.332 175.226 174.900 -0.009 0.000 1.025 164 G CA 0.369 45.442 45.100 -0.044 0.000 0.769 164 G HN 1.032 nan 8.290 nan 0.000 0.507 165 A N -0.841 121.965 122.820 -0.023 0.000 2.407 165 A HA 0.671 4.988 4.320 -0.005 0.000 0.248 165 A C 1.536 179.133 177.584 0.022 0.000 1.082 165 A CA 0.420 52.466 52.037 0.014 0.000 0.785 165 A CB 0.961 19.979 19.000 0.031 0.000 1.020 165 A HN 0.981 nan 8.150 nan 0.000 0.489 166 V N 0.920 120.849 119.914 0.025 0.000 2.970 166 V HA 0.232 4.349 4.120 -0.005 0.000 0.260 166 V C 1.159 177.271 176.094 0.029 0.000 1.100 166 V CA 1.973 64.288 62.300 0.024 0.000 1.122 166 V CB -1.472 30.363 31.823 0.020 0.000 0.721 166 V HN 1.202 nan 8.190 nan 0.000 0.483 167 A N -1.500 121.340 122.820 0.034 0.000 2.566 167 A HA 0.681 4.998 4.320 -0.005 0.000 0.290 167 A C -2.052 175.582 177.584 0.084 0.000 1.071 167 A CA -0.469 51.597 52.037 0.048 0.000 0.658 167 A CB 1.155 20.165 19.000 0.016 0.000 1.285 167 A HN 0.116 nan 8.150 nan 0.000 0.427 168 Y N 0.484 120.755 120.300 -0.049 0.000 2.391 168 Y HA 0.781 5.328 4.550 -0.005 0.000 0.341 168 Y C -1.395 174.442 175.900 -0.106 0.000 0.965 168 Y CA -0.786 57.262 58.100 -0.087 0.000 1.067 168 Y CB 1.361 39.736 38.460 -0.141 0.000 1.199 168 Y HN 0.720 nan 8.280 nan 0.000 0.450 169 L N 4.825 125.515 121.223 -0.889 0.000 2.359 169 L HA 0.653 4.990 4.340 -0.005 0.000 0.256 169 L C -1.094 175.263 176.870 -0.856 0.000 1.026 169 L CA -0.944 53.504 54.840 -0.655 0.000 0.828 169 L CB 2.734 44.583 42.059 -0.350 0.000 1.406 169 L HN 0.601 nan 8.230 nan 0.000 0.413 170 E N 0.213 120.145 120.200 -0.447 0.000 2.367 170 E HA 0.705 5.052 4.350 -0.005 0.000 0.273 170 E C -1.606 174.890 176.600 -0.173 0.000 0.903 170 E CA -0.688 55.525 56.400 -0.311 0.000 0.764 170 E CB 2.825 32.462 29.700 -0.104 0.000 1.252 170 E HN 0.720 nan 8.360 nan 0.000 0.446 171 C N -0.627 118.578 119.300 -0.158 0.000 3.311 171 C HA 0.790 5.247 4.460 -0.005 0.000 0.325 171 C C -0.804 174.140 174.990 -0.077 0.000 1.352 171 C CA -0.946 58.013 59.018 -0.098 0.000 1.308 171 C CB 1.271 28.939 27.740 -0.119 0.000 1.619 171 C HN 0.592 nan 8.230 nan 0.000 0.469 172 S N 0.046 115.726 115.700 -0.034 0.000 2.659 172 S HA 0.645 5.112 4.470 -0.005 0.000 0.312 172 S C 0.747 175.341 174.600 -0.010 0.000 1.114 172 S CA 0.303 58.492 58.200 -0.019 0.000 1.063 172 S CB 1.251 64.457 63.200 0.010 0.000 0.996 172 S HN 1.898 nan 8.310 nan 0.000 0.478 173 A N 4.865 127.663 122.820 -0.037 0.000 2.015 173 A HA 0.001 4.319 4.320 -0.005 0.000 0.219 173 A C 2.033 179.597 177.584 -0.033 0.000 1.163 173 A CA 1.372 53.368 52.037 -0.068 0.000 0.646 173 A CB -0.448 18.506 19.000 -0.077 0.000 0.806 173 A HN 0.775 nan 8.150 nan 0.000 0.448 174 R N 0.178 120.691 120.500 0.023 0.000 2.081 174 R HA 0.019 4.356 4.340 -0.005 0.000 0.235 174 R C 1.236 177.635 176.300 0.165 0.000 1.131 174 R CA 1.607 57.751 56.100 0.074 0.000 0.960 174 R CB -0.587 29.741 30.300 0.046 0.000 0.856 174 R HN 0.462 nan 8.270 nan 0.000 0.436 175 L N 0.022 121.332 121.223 0.145 0.000 2.685 175 L HA 0.208 4.545 4.340 -0.005 0.000 0.233 175 L C -0.341 176.681 176.870 0.253 0.000 1.173 175 L CA -0.286 54.647 54.840 0.156 0.000 0.961 175 L CB -0.342 41.764 42.059 0.079 0.000 1.217 175 L HN 0.322 nan 8.230 nan 0.000 0.478 176 H N -0.107 118.983 119.070 0.034 0.000 2.557 176 H HA -0.212 4.341 4.556 -0.005 0.000 0.319 176 H C 0.005 175.372 175.328 0.065 0.000 1.102 176 H CA 0.483 56.567 56.048 0.060 0.000 1.126 176 H CB -1.661 28.146 29.762 0.074 0.000 1.498 176 H HN 0.317 nan 8.280 nan 0.000 0.411 177 D N 0.035 120.516 120.400 0.136 0.000 2.412 177 D HA 0.293 4.930 4.640 -0.005 0.000 0.224 177 D C 0.618 176.954 176.300 0.060 0.000 1.093 177 D CA -0.447 53.607 54.000 0.089 0.000 0.850 177 D CB 0.236 41.071 40.800 0.058 0.000 1.046 177 D HN 0.348 nan 8.370 nan 0.000 0.507 178 N N 2.592 121.338 118.700 0.078 0.000 2.850 178 N HA -0.200 4.537 4.740 -0.005 0.000 0.249 178 N C 0.544 176.074 175.510 0.034 0.000 1.060 178 N CA 1.005 54.086 53.050 0.051 0.000 0.825 178 N CB -1.055 37.437 38.487 0.009 0.000 1.132 178 N HN 0.239 nan 8.380 nan 0.000 0.564 179 V N -0.328 119.631 119.914 0.075 0.000 2.323 179 V HA -0.155 3.962 4.120 -0.005 0.000 0.244 179 V C 2.100 178.230 176.094 0.060 0.000 1.041 179 V CA 1.850 64.170 62.300 0.033 0.000 1.025 179 V CB -0.483 31.357 31.823 0.027 0.000 0.656 179 V HN 0.505 nan 8.190 nan 0.000 0.451 180 H N 0.222 119.386 119.070 0.156 0.000 2.387 180 H HA -0.109 4.444 4.556 -0.005 0.000 0.299 180 H C 2.381 177.755 175.328 0.076 0.000 1.090 180 H CA 1.651 57.817 56.048 0.196 0.000 1.332 180 H CB -0.150 29.761 29.762 0.248 0.000 1.386 180 H HN 0.464 nan 8.280 nan 0.000 0.516 181 A N 0.845 123.761 122.820 0.159 0.000 1.908 181 A HA -0.134 4.183 4.320 -0.005 0.000 0.218 181 A C 2.828 180.383 177.584 -0.048 0.000 1.181 181 A CA 1.589 53.659 52.037 0.055 0.000 0.627 181 A CB -0.890 18.130 19.000 0.032 0.000 0.818 181 A HN 0.201 nan 8.150 nan 0.000 0.445 182 V N -1.371 118.456 119.914 -0.146 0.000 2.287 182 V HA -0.280 3.837 4.120 -0.005 0.000 0.248 182 V C 2.271 178.105 176.094 -0.434 0.000 1.053 182 V CA 2.260 64.353 62.300 -0.345 0.000 1.027 182 V CB -0.992 30.507 31.823 -0.540 0.000 0.646 182 V HN 0.579 nan 8.190 nan 0.000 0.447 183 F N -0.401 119.338 119.950 -0.352 0.000 2.456 183 F HA -0.021 4.503 4.527 -0.004 0.000 0.298 183 F C 2.498 178.196 175.800 -0.170 0.000 1.104 183 F CA 0.906 58.666 58.000 -0.400 0.000 1.435 183 F CB -0.303 38.108 39.000 -0.982 0.000 1.078 183 F HN 0.123 nan 8.300 nan 0.000 0.546 184 Q N -0.095 119.739 119.800 0.058 0.000 2.083 184 Q HA -0.150 4.187 4.340 -0.005 0.000 0.198 184 Q C 2.183 178.202 176.000 0.031 0.000 0.969 184 Q CA 0.964 56.815 55.803 0.080 0.000 0.838 184 Q CB -0.088 28.708 28.738 0.097 0.000 0.900 184 Q HN 0.252 nan 8.270 nan 0.000 0.436 185 E N 0.636 120.827 120.200 -0.015 0.000 2.058 185 E HA -0.201 4.146 4.350 -0.005 0.000 0.194 185 E C 1.944 178.523 176.600 -0.033 0.000 0.997 185 E CA 1.156 57.539 56.400 -0.029 0.000 0.801 185 E CB -0.218 29.445 29.700 -0.062 0.000 0.746 185 E HN 0.325 nan 8.360 nan 0.000 0.450 186 A N 1.577 124.352 122.820 -0.075 0.000 1.869 186 A HA -0.271 4.046 4.320 -0.005 0.000 0.218 186 A C 2.470 180.065 177.584 0.018 0.000 1.203 186 A CA 3.044 55.048 52.037 -0.055 0.000 0.638 186 A CB -0.992 17.943 19.000 -0.108 0.000 0.831 186 A HN 0.330 nan 8.150 nan 0.000 0.450 187 A N -0.765 122.087 122.820 0.053 0.000 1.883 187 A HA -0.227 4.091 4.320 -0.005 0.000 0.217 187 A C 1.959 179.576 177.584 0.055 0.000 1.186 187 A CA 1.963 54.047 52.037 0.077 0.000 0.624 187 A CB -0.691 18.370 19.000 0.102 0.000 0.822 187 A HN 0.667 nan 8.150 nan 0.000 0.444 188 E N -0.586 119.639 120.200 0.042 0.000 2.038 188 E HA -0.145 4.202 4.350 -0.005 0.000 0.195 188 E C 2.041 178.658 176.600 0.028 0.000 1.000 188 E CA 1.451 57.871 56.400 0.034 0.000 0.803 188 E CB -0.303 29.414 29.700 0.028 0.000 0.750 188 E HN 0.372 nan 8.360 nan 0.000 0.448 189 V N 1.275 121.201 119.914 0.020 0.000 2.287 189 V HA -0.328 3.789 4.120 -0.005 0.000 0.248 189 V C 2.307 178.416 176.094 0.024 0.000 1.053 189 V CA 1.984 64.295 62.300 0.018 0.000 1.027 189 V CB -0.824 31.003 31.823 0.006 0.000 0.646 189 V HN 0.368 nan 8.190 nan 0.000 0.447 190 A N -0.378 122.461 122.820 0.032 0.000 1.908 190 A HA -0.173 4.144 4.320 -0.005 0.000 0.218 190 A C 2.203 179.809 177.584 0.037 0.000 1.181 190 A CA 1.969 54.029 52.037 0.038 0.000 0.627 190 A CB -0.560 18.473 19.000 0.055 0.000 0.818 190 A HN 0.516 nan 8.150 nan 0.000 0.445 191 L N 0.444 121.691 121.223 0.041 0.000 2.156 191 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 191 L C 2.877 179.764 176.870 0.030 0.000 1.095 191 L CA 1.370 56.232 54.840 0.038 0.000 0.770 191 L CB -0.386 41.699 42.059 0.043 0.000 0.914 191 L HN 0.578 nan 8.230 nan 0.000 0.439 192 S N -1.249 114.467 115.700 0.027 0.000 2.447 192 S HA -0.045 4.422 4.470 -0.005 0.000 0.233 192 S C 1.025 175.637 174.600 0.021 0.000 1.006 192 S CA 0.402 58.616 58.200 0.023 0.000 0.957 192 S CB -0.454 62.760 63.200 0.022 0.000 0.773 192 S HN 0.471 nan 8.310 nan 0.000 0.507 193 S N 0.000 115.713 115.700 0.021 0.000 2.498 193 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 193 S CA 0.000 58.211 58.200 0.018 0.000 1.107 193 S CB 0.000 63.210 63.200 0.017 0.000 0.593 193 S HN 0.000 nan 8.310 nan 0.000 0.517