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 2hgq_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKK ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVAQE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 2 K N 2.732 123.126 120.400 -0.009 0.000 2.021 2 K HA 0.343 4.663 4.320 0.000 0.000 0.238 2 K C -0.933 175.669 176.600 0.002 0.000 1.149 2 K CA 0.045 56.329 56.287 -0.004 0.000 1.105 2 K CB -0.130 32.368 32.500 -0.003 0.000 1.246 2 K HN 0.532 nan 8.250 nan 0.000 0.307 3 V N 6.240 126.156 119.914 0.004 0.000 2.408 3 V HA 0.161 4.281 4.120 0.000 0.000 0.267 3 V C 0.436 176.536 176.094 0.010 0.000 1.047 3 V CA -0.677 61.630 62.300 0.012 0.000 0.937 3 V CB 0.576 32.409 31.823 0.017 0.000 0.999 3 V HN 0.417 nan 8.190 nan 0.000 0.472 4 I N 6.583 127.160 120.570 0.011 0.000 2.331 4 I HA 0.492 4.662 4.170 0.000 0.000 0.292 4 I C -0.157 175.967 176.117 0.012 0.000 0.998 4 I CA -0.422 60.883 61.300 0.009 0.000 1.267 4 I CB 1.110 39.115 38.000 0.008 0.000 1.386 4 I HN 0.522 nan 8.210 nan 0.000 0.476 5 L N 4.400 125.630 121.223 0.011 0.000 2.346 5 L HA 0.606 4.946 4.340 0.000 0.000 0.276 5 L C 0.293 177.169 176.870 0.010 0.000 1.006 5 L CA -0.619 54.228 54.840 0.012 0.000 0.817 5 L CB 2.556 44.623 42.059 0.013 0.000 1.272 5 L HN 0.545 nan 8.230 nan 0.000 0.421 6 L N 0.949 122.178 121.223 0.011 0.000 2.296 6 L HA 0.230 4.570 4.340 0.000 0.000 0.193 6 L C 1.731 178.607 176.870 0.009 0.000 1.123 6 L CA 0.702 55.547 54.840 0.009 0.000 0.805 6 L CB 0.445 42.509 42.059 0.009 0.000 1.004 6 L HN 0.805 nan 8.230 nan 0.000 0.478 7 E N 0.228 120.434 120.200 0.010 0.000 2.516 7 E HA 0.054 4.404 4.350 0.000 0.000 0.199 7 E C -2.306 174.301 176.600 0.011 0.000 1.069 7 E CA -0.379 56.027 56.400 0.010 0.000 0.876 7 E CB -0.473 29.233 29.700 0.010 0.000 0.843 7 E HN 0.429 nan 8.360 nan 0.000 0.530 8 P HA 0.293 nan 4.420 nan 0.000 0.292 8 P C -0.511 176.795 177.300 0.011 0.000 1.300 8 P CA -0.535 62.572 63.100 0.013 0.000 0.900 8 P CB 1.545 33.254 31.700 0.016 0.000 1.139 9 L N 1.014 122.243 121.223 0.011 0.000 3.556 9 L HA 0.256 4.596 4.340 0.000 0.000 0.346 9 L C -0.591 176.285 176.870 0.010 0.000 1.340 9 L CA 0.134 54.980 54.840 0.009 0.000 0.962 9 L CB 0.096 42.160 42.059 0.008 0.000 1.384 9 L HN 0.240 nan 8.230 nan 0.000 0.615 10 E N 0.858 121.065 120.200 0.012 0.000 3.988 10 E HA -0.070 4.280 4.350 0.000 0.000 0.351 10 E C -0.812 175.797 176.600 0.015 0.000 0.743 10 E CA 0.923 57.331 56.400 0.013 0.000 1.378 10 E CB -1.367 28.339 29.700 0.010 0.000 1.699 10 E HN 0.865 nan 8.360 nan 0.000 0.376 11 N N -1.524 117.185 118.700 0.015 0.000 3.720 11 N HA -0.037 4.703 4.740 0.000 0.000 0.254 11 N C -0.780 174.738 175.510 0.014 0.000 1.293 11 N CA -0.886 52.173 53.050 0.015 0.000 0.746 11 N CB -0.104 38.390 38.487 0.013 0.000 1.583 11 N HN -0.011 nan 8.380 nan 0.000 0.374 12 L N 1.330 122.561 121.223 0.012 0.000 2.530 12 L HA 0.234 4.574 4.340 0.000 0.000 0.247 12 L C 1.219 178.095 176.870 0.010 0.000 1.416 12 L CA 0.425 55.272 54.840 0.011 0.000 1.202 12 L CB -0.645 41.420 42.059 0.010 0.000 1.415 12 L HN 0.812 nan 8.230 nan 0.000 0.443 13 G N 0.334 109.140 108.800 0.010 0.000 3.453 13 G HA2 0.089 4.049 3.960 0.000 0.000 0.263 13 G HA3 0.089 4.049 3.960 0.000 0.000 0.263 13 G C 0.159 175.064 174.900 0.008 0.000 1.060 13 G CA -0.408 44.697 45.100 0.009 0.000 0.793 13 G HN 0.587 nan 8.290 nan 0.000 0.532 14 D N -0.595 119.811 120.400 0.009 0.000 8.503 14 D HA -0.207 4.433 4.640 0.000 0.000 0.291 14 D C 1.208 177.513 176.300 0.008 0.000 2.442 14 D CA 0.965 54.971 54.000 0.009 0.000 1.886 14 D CB -0.057 40.748 40.800 0.008 0.000 0.994 14 D HN 0.263 nan 8.370 nan 0.000 0.906 15 V N 0.249 120.168 119.914 0.008 0.000 2.916 15 V HA 0.002 4.122 4.120 0.000 0.000 0.182 15 V C 2.034 178.132 176.094 0.007 0.000 2.222 15 V CA 2.025 64.329 62.300 0.008 0.000 1.775 15 V CB -0.706 31.122 31.823 0.007 0.000 1.119 15 V HN 1.538 nan 8.190 nan 0.000 0.507 16 G N 0.670 109.474 108.800 0.006 0.000 2.148 16 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 16 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 16 G C -0.185 174.718 174.900 0.005 0.000 0.981 16 G CA 0.782 45.886 45.100 0.006 0.000 0.670 16 G HN 1.019 nan 8.290 nan 0.000 0.528 17 Q N -1.737 118.066 119.800 0.006 0.000 2.456 17 Q HA 0.768 5.108 4.340 0.000 0.000 0.284 17 Q C -1.067 174.937 176.000 0.005 0.000 1.061 17 Q CA -0.953 54.853 55.803 0.005 0.000 0.799 17 Q CB 3.391 32.132 28.738 0.006 0.000 1.445 17 Q HN 0.422 nan 8.270 nan 0.000 0.411 18 V N 1.167 121.083 119.914 0.004 0.000 2.852 18 V HA 0.622 4.742 4.120 0.000 0.000 0.300 18 V C -1.131 174.964 176.094 0.000 0.000 1.205 18 V CA -0.610 61.692 62.300 0.003 0.000 0.940 18 V CB 2.072 33.896 31.823 0.002 0.000 1.047 18 V HN 0.606 nan 8.190 nan 0.000 0.429 19 V N 2.197 122.111 119.914 0.000 0.000 3.181 19 V HA 0.609 4.729 4.120 0.000 0.000 0.307 19 V C -1.493 174.595 176.094 -0.009 0.000 1.310 19 V CA -0.907 61.390 62.300 -0.005 0.000 1.067 19 V CB 2.774 34.596 31.823 -0.002 0.000 1.081 19 V HN 0.870 nan 8.190 nan 0.000 0.453 20 D N 0.056 120.443 120.400 -0.021 0.000 2.192 20 D HA 0.671 5.311 4.640 0.000 0.000 0.246 20 D C -0.390 175.883 176.300 -0.045 0.000 1.042 20 D CA 0.013 53.991 54.000 -0.038 0.000 0.847 20 D CB 1.916 42.684 40.800 -0.054 0.000 1.186 20 D HN 0.263 nan 8.370 nan 0.000 0.461 21 V N 3.521 123.404 119.914 -0.053 0.000 2.864 21 V HA 0.132 4.252 4.120 0.000 0.000 0.378 21 V C -0.289 175.726 176.094 -0.131 0.000 1.346 21 V CA -0.747 61.524 62.300 -0.049 0.000 1.328 21 V CB -0.501 31.342 31.823 0.035 0.000 1.361 21 V HN 0.532 nan 8.190 nan 0.000 0.641 22 K N -0.248 119.986 120.400 -0.277 0.000 1.369 22 K HA -0.227 4.093 4.320 0.000 0.000 0.694 22 K C -1.887 174.604 176.600 -0.182 0.000 2.201 22 K CA 0.548 56.555 56.287 -0.467 0.000 1.559 22 K CB -1.165 30.513 32.500 -1.370 0.000 2.430 22 K HN 0.192 nan 8.250 nan 0.000 0.487 23 P HA -0.271 nan 4.420 nan 0.000 0.225 23 P C 1.344 178.785 177.300 0.235 0.000 0.928 23 P CA 2.217 65.383 63.100 0.110 0.000 1.055 23 P CB -0.216 31.565 31.700 0.136 0.000 0.635 24 G N -1.777 107.202 108.800 0.298 0.000 2.553 24 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 24 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 24 G C 1.114 176.180 174.900 0.276 0.000 1.195 24 G CA 1.688 46.965 45.100 0.294 0.000 0.779 24 G HN 0.383 nan 8.290 nan 0.000 0.577 25 Y N 1.089 121.215 120.300 -0.291 0.000 1.811 25 Y HA -0.324 4.226 4.550 0.000 0.000 0.212 25 Y C 3.309 179.225 175.900 0.026 0.000 1.097 25 Y CA 1.227 59.126 58.100 -0.334 0.000 0.992 25 Y CB -1.112 37.228 38.460 -0.200 0.000 0.836 25 Y HN 0.295 nan 8.280 nan 0.000 0.539 26 A N 0.091 123.054 122.820 0.238 0.000 1.873 26 A HA -0.277 4.043 4.320 0.000 0.000 0.218 26 A C 2.035 179.739 177.584 0.200 0.000 1.193 26 A CA 2.089 54.223 52.037 0.162 0.000 0.629 26 A CB -1.098 17.952 19.000 0.083 0.000 0.826 26 A HN 0.509 nan 8.150 nan 0.000 0.447 27 R N -0.682 119.948 120.500 0.218 0.000 2.581 27 R HA -0.220 4.120 4.340 0.000 0.000 0.185 27 R C 1.886 178.299 176.300 0.188 0.000 0.856 27 R CA 2.110 58.328 56.100 0.198 0.000 0.824 27 R CB -0.423 30.005 30.300 0.213 0.000 0.653 27 R HN 0.559 nan 8.270 nan 0.000 0.474 28 N N -0.768 118.062 118.700 0.218 0.000 2.461 28 N HA -0.069 4.671 4.740 0.000 0.000 0.188 28 N C 0.657 176.020 175.510 -0.246 0.000 1.134 28 N CA 0.697 53.710 53.050 -0.063 0.000 0.878 28 N CB 0.265 38.619 38.487 -0.222 0.000 0.972 28 N HN 0.333 nan 8.380 nan 0.000 0.456 29 Y N -1.038 119.277 120.300 0.026 0.000 2.500 29 Y HA 0.240 4.790 4.550 0.000 0.000 0.284 29 Y C 1.794 177.709 175.900 0.024 0.000 1.118 29 Y CA 0.080 58.191 58.100 0.018 0.000 1.241 29 Y CB 0.228 38.696 38.460 0.013 0.000 1.171 29 Y HN -0.047 nan 8.280 nan 0.000 0.540 30 L N -1.110 120.233 121.223 0.200 0.000 2.425 30 L HA 0.204 4.544 4.340 0.000 0.000 0.215 30 L C 1.423 178.338 176.870 0.075 0.000 1.065 30 L CA 0.974 55.886 54.840 0.120 0.000 0.842 30 L CB -0.543 41.587 42.059 0.117 0.000 1.033 30 L HN 0.264 nan 8.230 nan 0.000 0.474 31 L N 0.260 121.528 121.223 0.075 0.000 2.766 31 L HA 0.092 4.432 4.340 0.000 0.000 0.242 31 L C -0.608 176.277 176.870 0.025 0.000 1.136 31 L CA -0.011 54.857 54.840 0.046 0.000 0.933 31 L CB -0.286 41.802 42.059 0.047 0.000 1.241 31 L HN 0.080 nan 8.230 nan 0.000 0.522 32 P HA -0.189 nan 4.420 nan 0.000 0.215 32 P C 1.161 178.456 177.300 -0.008 0.000 1.157 32 P CA 1.094 64.186 63.100 -0.012 0.000 0.868 32 P CB -0.017 31.650 31.700 -0.054 0.000 0.788 33 R N 0.251 120.747 120.500 -0.007 0.000 2.407 33 R HA -0.200 4.140 4.340 0.000 0.000 0.206 33 R C 1.682 177.982 176.300 0.001 0.000 1.053 33 R CA 2.342 58.441 56.100 -0.002 0.000 0.762 33 R CB -2.225 28.083 30.300 0.012 0.000 0.894 33 R HN 0.492 nan 8.270 nan 0.000 0.388 34 G N -1.495 107.310 108.800 0.008 0.000 2.596 34 G HA2 0.150 4.110 3.960 0.000 0.000 0.233 34 G HA3 0.150 4.110 3.960 0.000 0.000 0.233 34 G C -0.115 174.791 174.900 0.010 0.000 2.234 34 G CA -0.538 44.566 45.100 0.007 0.000 0.878 34 G HN 0.119 nan 8.290 nan 0.000 0.491 35 L N -0.926 120.306 121.223 0.015 0.000 3.174 35 L HA 0.728 5.068 4.340 0.000 0.000 0.283 35 L C 0.921 177.801 176.870 0.016 0.000 1.187 35 L CA 0.841 55.690 54.840 0.015 0.000 1.018 35 L CB -0.407 41.663 42.059 0.018 0.000 1.433 35 L HN 1.127 nan 8.230 nan 0.000 0.593 36 A N -0.545 122.286 122.820 0.018 0.000 2.515 36 A HA 0.758 5.078 4.320 0.000 0.000 0.292 36 A C -1.453 176.142 177.584 0.018 0.000 1.065 36 A CA -0.371 51.676 52.037 0.017 0.000 0.641 36 A CB 1.421 20.432 19.000 0.020 0.000 1.306 36 A HN -0.219 nan 8.150 nan 0.000 0.441 37 V N 0.487 120.411 119.914 0.016 0.000 3.181 37 V HA 0.627 4.747 4.120 0.000 0.000 0.308 37 V C -0.824 175.279 176.094 0.015 0.000 1.214 37 V CA -0.800 61.509 62.300 0.016 0.000 1.053 37 V CB 1.977 33.807 31.823 0.012 0.000 1.069 37 V HN 1.080 nan 8.190 nan 0.000 0.441 38 L N 2.360 123.593 121.223 0.015 0.000 2.357 38 L HA 0.687 5.027 4.340 0.000 0.000 0.273 38 L C 1.160 178.036 176.870 0.010 0.000 1.080 38 L CA 0.893 55.742 54.840 0.014 0.000 0.803 38 L CB 0.943 43.011 42.059 0.016 0.000 1.174 38 L HN 1.045 nan 8.230 nan 0.000 0.443 39 A N 4.795 127.619 122.820 0.007 0.000 2.734 39 A HA -0.303 4.017 4.320 0.000 0.000 0.298 39 A C 1.019 178.606 177.584 0.005 0.000 0.959 39 A CA 2.626 54.666 52.037 0.005 0.000 1.202 39 A CB -1.958 17.044 19.000 0.003 0.000 0.561 39 A HN 1.279 nan 8.150 nan 0.000 0.437 40 T N -2.225 112.332 114.554 0.005 0.000 0.541 40 T HA -0.148 4.202 4.350 0.000 0.000 0.774 40 T C 0.600 175.302 174.700 0.004 0.000 0.992 40 T CA 0.935 63.037 62.100 0.005 0.000 4.077 40 T CB -0.703 68.168 68.868 0.006 0.000 2.303 40 T HN 0.661 nan 8.240 nan 0.000 0.398 41 E N 0.677 120.879 120.200 0.003 0.000 2.051 41 E HA -0.168 4.182 4.350 0.000 0.000 0.192 41 E C 2.545 179.147 176.600 0.003 0.000 0.991 41 E CA 1.502 57.904 56.400 0.003 0.000 0.799 41 E CB -0.226 29.476 29.700 0.003 0.000 0.748 41 E HN 0.763 nan 8.360 nan 0.000 0.449 42 S N 1.578 117.281 115.700 0.004 0.000 2.368 42 S HA -0.287 4.183 4.470 0.000 0.000 0.226 42 S C 1.686 176.288 174.600 0.004 0.000 1.044 42 S CA 1.882 60.084 58.200 0.004 0.000 1.062 42 S CB -0.801 62.401 63.200 0.005 0.000 0.931 42 S HN 0.305 nan 8.310 nan 0.000 0.440 43 N N 1.800 120.503 118.700 0.005 0.000 2.173 43 N HA 0.143 4.883 4.740 0.000 0.000 0.184 43 N C 1.929 177.442 175.510 0.005 0.000 1.025 43 N CA 1.209 54.263 53.050 0.005 0.000 0.852 43 N CB -0.390 38.101 38.487 0.006 0.000 0.998 43 N HN 0.302 nan 8.380 nan 0.000 0.427 44 L N 1.336 122.561 121.223 0.004 0.000 2.013 44 L HA -0.206 4.134 4.340 0.000 0.000 0.212 44 L C 2.538 179.410 176.870 0.003 0.000 1.073 44 L CA 1.266 56.108 54.840 0.003 0.000 0.753 44 L CB -0.539 41.522 42.059 0.003 0.000 0.890 44 L HN 0.135 nan 8.230 nan 0.000 0.432 45 K N 0.739 121.141 120.400 0.003 0.000 1.987 45 K HA -0.218 4.102 4.320 0.000 0.000 0.216 45 K C 2.132 178.734 176.600 0.003 0.000 1.051 45 K CA 1.818 58.107 56.287 0.003 0.000 0.942 45 K CB -0.634 31.868 32.500 0.003 0.000 0.722 45 K HN 0.205 nan 8.250 nan 0.000 0.444 46 A N 0.912 123.734 122.820 0.004 0.000 1.916 46 A HA -0.301 4.019 4.320 0.000 0.000 0.224 46 A C 2.200 179.786 177.584 0.004 0.000 1.366 46 A CA 2.486 54.526 52.037 0.004 0.000 0.692 46 A CB -1.321 17.682 19.000 0.005 0.000 0.841 46 A HN 0.502 nan 8.150 nan 0.000 0.480 47 L N -0.761 120.465 121.223 0.004 0.000 2.012 47 L HA -0.192 4.148 4.340 0.000 0.000 0.210 47 L C 2.253 179.125 176.870 0.004 0.000 1.073 47 L CA 2.795 57.638 54.840 0.004 0.000 0.748 47 L CB -0.651 41.411 42.059 0.004 0.000 0.891 47 L HN 0.393 nan 8.230 nan 0.000 0.431 48 E N 0.282 120.484 120.200 0.004 0.000 2.085 48 E HA -0.197 4.153 4.350 0.000 0.000 0.194 48 E C 2.239 178.841 176.600 0.004 0.000 0.994 48 E CA 1.401 57.803 56.400 0.004 0.000 0.801 48 E CB -0.890 28.811 29.700 0.003 0.000 0.743 48 E HN 0.650 nan 8.360 nan 0.000 0.453 49 A N 1.414 124.236 122.820 0.004 0.000 1.849 49 A HA -0.224 4.096 4.320 0.000 0.000 0.217 49 A C 2.201 179.788 177.584 0.004 0.000 1.202 49 A CA 1.998 54.037 52.037 0.003 0.000 0.629 49 A CB -0.581 18.421 19.000 0.003 0.000 0.834 49 A HN 0.158 nan 8.150 nan 0.000 0.447 50 R N -0.843 119.659 120.500 0.004 0.000 2.189 50 R HA 0.120 4.460 4.340 0.000 0.000 0.218 50 R C 1.968 178.271 176.300 0.005 0.000 1.074 50 R CA 0.885 56.988 56.100 0.005 0.000 0.991 50 R CB -0.361 29.942 30.300 0.005 0.000 0.883 50 R HN 0.595 nan 8.270 nan 0.000 0.457 51 I N 0.457 121.030 120.570 0.005 0.000 2.142 51 I HA -0.299 3.871 4.170 0.000 0.000 0.240 51 I C 2.538 178.659 176.117 0.006 0.000 1.078 51 I CA 1.317 62.621 61.300 0.006 0.000 1.343 51 I CB -0.255 37.748 38.000 0.005 0.000 1.046 51 I HN 0.153 nan 8.210 nan 0.000 0.405 52 R N 0.659 121.163 120.500 0.005 0.000 2.115 52 R HA -0.279 4.061 4.340 0.000 0.000 0.239 52 R C 2.404 178.707 176.300 0.005 0.000 1.133 52 R CA 2.027 58.130 56.100 0.005 0.000 0.935 52 R CB -0.732 29.570 30.300 0.004 0.000 0.853 52 R HN 0.429 nan 8.270 nan 0.000 0.433 53 A N 0.886 123.709 122.820 0.005 0.000 1.893 53 A HA -0.369 3.951 4.320 0.000 0.000 0.222 53 A C 2.096 179.684 177.584 0.006 0.000 1.309 53 A CA 2.306 54.346 52.037 0.005 0.000 0.681 53 A CB -0.939 18.063 19.000 0.004 0.000 0.842 53 A HN 0.376 nan 8.150 nan 0.000 0.468 54 Q N -0.689 119.115 119.800 0.008 0.000 2.124 54 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 54 Q C 2.147 178.154 176.000 0.012 0.000 0.977 54 Q CA 2.123 57.932 55.803 0.010 0.000 0.850 54 Q CB -0.805 27.940 28.738 0.012 0.000 0.901 54 Q HN 0.645 nan 8.270 nan 0.000 0.429 55 A N 0.761 123.588 122.820 0.011 0.000 1.869 55 A HA -0.300 4.020 4.320 0.000 0.000 0.218 55 A C 2.036 179.627 177.584 0.012 0.000 1.203 55 A CA 2.186 54.230 52.037 0.012 0.000 0.638 55 A CB -0.623 18.383 19.000 0.009 0.000 0.831 55 A HN 0.430 nan 8.150 nan 0.000 0.450 56 K N -1.113 119.292 120.400 0.009 0.000 2.057 56 K HA -0.163 4.157 4.320 0.000 0.000 0.207 56 K C 2.407 179.010 176.600 0.005 0.000 1.049 56 K CA 1.444 57.734 56.287 0.006 0.000 0.931 56 K CB -0.205 32.297 32.500 0.003 0.000 0.714 56 K HN 0.457 nan 8.250 nan 0.000 0.440 57 R N 1.191 121.694 120.500 0.005 0.000 2.113 57 R HA -0.155 4.185 4.340 0.000 0.000 0.231 57 R C 2.339 178.641 176.300 0.003 0.000 1.129 57 R CA 1.684 57.785 56.100 0.001 0.000 0.915 57 R CB -0.455 29.847 30.300 0.004 0.000 0.837 57 R HN 0.115 nan 8.270 nan 0.000 0.430 58 L N 0.085 121.319 121.223 0.019 0.000 2.042 58 L HA -0.202 4.138 4.340 0.000 0.000 0.210 58 L C 2.735 179.632 176.870 0.045 0.000 1.076 58 L CA 1.310 56.175 54.840 0.041 0.000 0.749 58 L CB -0.704 41.389 42.059 0.055 0.000 0.893 58 L HN 0.430 nan 8.230 nan 0.000 0.432 59 A N -0.073 122.765 122.820 0.032 0.000 1.859 59 A HA -0.306 4.014 4.320 0.000 0.000 0.217 59 A C 2.299 179.893 177.584 0.017 0.000 1.198 59 A CA 2.122 54.176 52.037 0.029 0.000 0.629 59 A CB -0.767 18.244 19.000 0.018 0.000 0.830 59 A HN 0.465 nan 8.150 nan 0.000 0.446 60 E N -0.039 120.161 120.200 0.000 0.000 2.048 60 E HA -0.300 4.050 4.350 0.000 0.000 0.202 60 E C 2.213 178.788 176.600 -0.041 0.000 1.021 60 E CA 1.814 58.204 56.400 -0.016 0.000 0.825 60 E CB -0.320 29.368 29.700 -0.019 0.000 0.756 60 E HN 0.476 nan 8.360 nan 0.000 0.454 61 R N 0.773 121.232 120.500 -0.067 0.000 2.143 61 R HA -0.211 4.129 4.340 0.000 0.000 0.239 61 R C 2.468 178.644 176.300 -0.206 0.000 1.126 61 R CA 2.100 58.090 56.100 -0.183 0.000 0.927 61 R CB -1.228 28.941 30.300 -0.217 0.000 0.860 61 R HN 0.277 nan 8.270 nan 0.000 0.433 62 K N 0.649 121.030 120.400 -0.032 0.000 2.052 62 K HA -0.188 4.132 4.320 0.000 0.000 0.215 62 K C 2.291 178.919 176.600 0.046 0.000 1.053 62 K CA 2.041 58.402 56.287 0.124 0.000 0.934 62 K CB -0.500 32.090 32.500 0.150 0.000 0.717 62 K HN 0.313 nan 8.250 nan 0.000 0.450 63 A N 1.755 124.581 122.820 0.011 0.000 1.859 63 A HA -0.297 4.023 4.320 0.000 0.000 0.217 63 A C 2.065 179.642 177.584 -0.011 0.000 1.198 63 A CA 2.103 54.142 52.037 0.003 0.000 0.629 63 A CB -0.716 18.282 19.000 -0.003 0.000 0.830 63 A HN 0.408 nan 8.150 nan 0.000 0.446 64 E N -0.188 119.990 120.200 -0.036 0.000 2.097 64 E HA -0.156 4.194 4.350 0.000 0.000 0.196 64 E C 2.315 178.895 176.600 -0.034 0.000 1.000 64 E CA 0.969 57.345 56.400 -0.040 0.000 0.804 64 E CB -0.426 29.238 29.700 -0.060 0.000 0.740 64 E HN 0.630 nan 8.360 nan 0.000 0.454 65 A N 1.844 124.635 122.820 -0.048 0.000 1.852 65 A HA -0.320 4.000 4.320 0.000 0.000 0.217 65 A C 2.054 179.653 177.584 0.025 0.000 1.215 65 A CA 2.056 54.092 52.037 -0.001 0.000 0.641 65 A CB -0.717 18.329 19.000 0.076 0.000 0.838 65 A HN 0.104 nan 8.150 nan 0.000 0.450 66 E N -0.692 119.529 120.200 0.036 0.000 2.108 66 E HA -0.237 4.113 4.350 0.000 0.000 0.203 66 E C 2.116 178.723 176.600 0.013 0.000 1.022 66 E CA 1.698 58.115 56.400 0.028 0.000 0.823 66 E CB -0.366 29.351 29.700 0.028 0.000 0.744 66 E HN 0.447 nan 8.360 nan 0.000 0.456 67 R N 0.035 120.537 120.500 0.003 0.000 2.096 67 R HA -0.064 4.276 4.340 0.000 0.000 0.240 67 R C 2.370 178.666 176.300 -0.006 0.000 1.139 67 R CA 1.148 57.247 56.100 -0.003 0.000 0.952 67 R CB -0.771 29.525 30.300 -0.008 0.000 0.854 67 R HN 0.252 nan 8.270 nan 0.000 0.436 68 L N 0.980 122.198 121.223 -0.009 0.000 2.109 68 L HA -0.148 4.192 4.340 0.000 0.000 0.207 68 L C 2.435 179.299 176.870 -0.009 0.000 1.086 68 L CA 1.478 56.309 54.840 -0.015 0.000 0.760 68 L CB -0.645 41.402 42.059 -0.019 0.000 0.910 68 L HN 0.327 nan 8.230 nan 0.000 0.437 69 K N 1.246 121.650 120.400 0.008 0.000 2.001 69 K HA -0.304 4.016 4.320 0.000 0.000 0.214 69 K C 2.104 178.708 176.600 0.007 0.000 1.050 69 K CA 2.068 58.365 56.287 0.016 0.000 0.934 69 K CB -0.272 32.245 32.500 0.029 0.000 0.718 69 K HN 0.026 nan 8.250 nan 0.000 0.443 70 K N 1.171 121.574 120.400 0.005 0.000 1.969 70 K HA -0.110 4.210 4.320 0.000 0.000 0.216 70 K C 2.215 178.811 176.600 -0.007 0.000 1.048 70 K CA 2.031 58.320 56.287 0.002 0.000 0.948 70 K CB -0.462 32.039 32.500 0.003 0.000 0.726 70 K HN 0.328 nan 8.250 nan 0.000 0.442 71 I N 0.918 121.479 120.570 -0.014 0.000 2.113 71 I HA -0.394 3.776 4.170 0.000 0.000 0.242 71 I C 2.222 178.310 176.117 -0.049 0.000 1.057 71 I CA 1.807 63.090 61.300 -0.028 0.000 1.314 71 I CB -0.503 37.476 38.000 -0.035 0.000 1.022 71 I HN 0.220 nan 8.210 nan 0.000 0.408 72 L N -0.065 121.125 121.223 -0.056 0.000 2.023 72 L HA -0.147 4.193 4.340 0.000 0.000 0.205 72 L C 2.482 179.329 176.870 -0.039 0.000 1.073 72 L CA 1.419 56.215 54.840 -0.073 0.000 0.745 72 L CB -1.028 40.986 42.059 -0.074 0.000 0.900 72 L HN 0.219 nan 8.230 nan 0.000 0.435 73 E N 0.613 120.807 120.200 -0.010 0.000 2.130 73 E HA -0.245 4.105 4.350 0.000 0.000 0.196 73 E C 1.712 178.315 176.600 0.005 0.000 0.998 73 E CA 1.466 57.873 56.400 0.011 0.000 0.806 73 E CB -0.263 29.448 29.700 0.019 0.000 0.738 73 E HN 0.411 nan 8.360 nan 0.000 0.459 74 N N 0.413 119.111 118.700 -0.004 0.000 2.003 74 N HA -0.134 4.606 4.740 0.000 0.000 0.195 74 N C 0.354 175.862 175.510 -0.002 0.000 1.083 74 N CA 0.687 53.736 53.050 -0.001 0.000 0.875 74 N CB -0.250 38.234 38.487 -0.005 0.000 1.067 74 N HN -0.039 nan 8.380 nan 0.000 0.428 75 L N 1.135 122.347 121.223 -0.018 0.000 2.499 75 L HA 0.017 4.357 4.340 0.000 0.000 0.281 75 L C 0.248 177.115 176.870 -0.006 0.000 1.234 75 L CA 0.588 55.423 54.840 -0.008 0.000 0.839 75 L CB 0.057 42.091 42.059 -0.041 0.000 1.104 75 L HN 0.610 nan 8.230 nan 0.000 0.500 76 T N 1.845 116.418 114.554 0.032 0.000 2.909 76 T HA 0.554 4.904 4.350 0.000 0.000 0.289 76 T C -0.083 174.645 174.700 0.046 0.000 1.005 76 T CA -0.839 61.280 62.100 0.032 0.000 1.084 76 T CB 0.951 69.840 68.868 0.036 0.000 0.975 76 T HN 0.424 nan 8.240 nan 0.000 0.509 77 L N 1.517 122.753 121.223 0.023 0.000 2.337 77 L HA 0.533 4.873 4.340 0.000 0.000 0.269 77 L C -0.199 176.683 176.870 0.021 0.000 1.018 77 L CA -1.034 53.821 54.840 0.025 0.000 0.876 77 L CB 0.592 42.638 42.059 -0.022 0.000 1.236 77 L HN 0.740 nan 8.230 nan 0.000 0.436 78 T N 0.970 115.548 114.554 0.041 0.000 2.824 78 T HA 0.845 5.195 4.350 0.000 0.000 0.280 78 T C -0.259 174.448 174.700 0.011 0.000 0.995 78 T CA -0.543 61.564 62.100 0.011 0.000 1.009 78 T CB 2.228 71.100 68.868 0.006 0.000 0.955 78 T HN 0.273 nan 8.240 nan 0.000 0.452 79 I N 2.695 123.261 120.570 -0.005 0.000 2.769 79 I HA 0.524 4.694 4.170 0.000 0.000 0.298 79 I C -2.864 173.248 176.117 -0.008 0.000 1.128 79 I CA -2.710 58.588 61.300 -0.003 0.000 1.031 79 I CB 2.369 40.368 38.000 -0.002 0.000 1.235 79 I HN 0.374 nan 8.210 nan 0.000 0.423 80 P HA 0.473 nan 4.420 nan 0.000 0.301 80 P C -1.022 176.284 177.300 0.011 0.000 1.348 80 P CA -0.536 62.565 63.100 0.002 0.000 0.826 80 P CB 1.179 32.882 31.700 0.004 0.000 0.945 81 V N 1.844 121.765 119.914 0.011 0.000 3.166 81 V HA 0.686 4.806 4.120 0.000 0.000 0.317 81 V C -0.170 175.951 176.094 0.044 0.000 1.136 81 V CA -1.103 61.212 62.300 0.025 0.000 1.035 81 V CB 2.360 34.187 31.823 0.007 0.000 1.110 81 V HN 0.250 nan 8.190 nan 0.000 0.450 82 R N 0.714 121.265 120.500 0.084 0.000 2.439 82 R HA 0.868 5.208 4.340 0.000 0.000 0.310 82 R C -0.475 175.923 176.300 0.164 0.000 0.955 82 R CA 0.151 56.351 56.100 0.166 0.000 0.853 82 R CB 1.536 31.969 30.300 0.221 0.000 1.171 82 R HN 1.304 nan 8.270 nan 0.000 0.449 83 A N 1.581 124.433 122.820 0.053 0.000 2.462 83 A HA 0.547 4.867 4.320 0.000 0.000 0.299 83 A C -0.076 177.430 177.584 -0.131 0.000 1.047 83 A CA -0.084 51.703 52.037 -0.417 0.000 0.581 83 A CB -0.031 18.627 19.000 -0.570 0.000 1.466 83 A HN 0.611 nan 8.150 nan 0.000 0.616 84 G N -1.048 107.634 108.800 -0.197 0.000 2.542 84 G HA2 0.460 4.420 3.960 0.000 0.000 0.211 84 G HA3 0.460 4.420 3.960 0.000 0.000 0.211 84 G C -0.193 174.676 174.900 -0.052 0.000 1.702 84 G CA 1.119 46.185 45.100 -0.056 0.000 0.935 84 G HN 0.801 nan 8.290 nan 0.000 0.509 85 E N -0.134 120.034 120.200 -0.053 0.000 4.230 85 E HA 0.479 4.829 4.350 0.000 0.000 0.218 85 E C -0.385 176.196 176.600 -0.031 0.000 1.140 85 E CA -0.263 56.117 56.400 -0.033 0.000 1.405 85 E CB 0.955 30.647 29.700 -0.014 0.000 1.193 85 E HN 0.284 nan 8.360 nan 0.000 0.423 86 T N -1.345 113.179 114.554 -0.050 0.000 2.599 86 T HA 0.221 4.571 4.350 0.000 0.000 0.246 86 T C -0.821 173.848 174.700 -0.051 0.000 1.470 86 T CA -1.036 61.046 62.100 -0.030 0.000 1.067 86 T CB 0.454 69.303 68.868 -0.030 0.000 2.040 86 T HN -0.053 nan 8.240 nan 0.000 0.418 87 K N 1.020 121.384 120.400 -0.059 0.000 2.368 87 K HA 0.402 4.722 4.320 0.000 0.000 0.282 87 K C -0.589 175.909 176.600 -0.171 0.000 1.035 87 K CA -0.238 56.008 56.287 -0.068 0.000 0.973 87 K CB 0.267 32.744 32.500 -0.038 0.000 0.957 87 K HN 0.188 nan 8.250 nan 0.000 0.474 88 I N 2.933 123.420 120.570 -0.139 0.000 2.696 88 I HA -0.095 4.075 4.170 0.000 0.000 0.284 88 I C 1.207 177.229 176.117 -0.159 0.000 1.129 88 I CA 0.316 61.489 61.300 -0.211 0.000 1.410 88 I CB 0.159 38.122 38.000 -0.062 0.000 1.399 88 I HN 0.556 nan 8.210 nan 0.000 0.579 89 Y N 3.369 123.680 120.300 0.018 0.000 2.181 89 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 89 Y C 2.041 177.951 175.900 0.016 0.000 1.179 89 Y CA 1.244 59.353 58.100 0.016 0.000 1.179 89 Y CB -0.427 38.040 38.460 0.012 0.000 0.973 89 Y HN 0.696 nan 8.280 nan 0.000 0.519 90 G N -0.445 108.458 108.800 0.171 0.000 4.044 90 G HA2 0.362 4.322 3.960 0.000 0.000 0.297 90 G HA3 0.362 4.322 3.960 0.000 0.000 0.297 90 G C -0.599 174.341 174.900 0.066 0.000 1.101 90 G CA 0.025 45.188 45.100 0.105 0.000 0.884 90 G HN 0.354 nan 8.290 nan 0.000 0.538 91 S N -2.113 113.619 115.700 0.052 0.000 3.344 91 S HA -0.223 4.247 4.470 0.000 0.000 0.857 91 S C -0.283 174.344 174.600 0.045 0.000 1.135 91 S CA -0.271 57.954 58.200 0.043 0.000 1.051 91 S CB -0.986 62.238 63.200 0.040 0.000 0.755 91 S HN 0.820 nan 8.310 nan 0.000 0.268 92 V N 4.277 124.220 119.914 0.050 0.000 2.339 92 V HA 0.485 4.605 4.120 0.000 0.000 0.261 92 V C 1.032 177.162 176.094 0.060 0.000 1.058 92 V CA 0.300 62.633 62.300 0.056 0.000 0.897 92 V CB 0.947 32.813 31.823 0.072 0.000 1.052 92 V HN 1.000 nan 8.190 nan 0.000 0.480 93 T N 4.555 119.139 114.554 0.050 0.000 2.743 93 T HA 0.440 4.790 4.350 0.000 0.000 0.293 93 T C 1.313 176.045 174.700 0.054 0.000 0.945 93 T CA 0.217 62.346 62.100 0.050 0.000 1.030 93 T CB 1.301 70.192 68.868 0.038 0.000 0.912 93 T HN 0.825 nan 8.240 nan 0.000 0.483 94 A N 5.118 127.982 122.820 0.074 0.000 2.042 94 A HA -0.133 4.187 4.320 0.000 0.000 0.222 94 A C 2.221 179.824 177.584 0.032 0.000 1.167 94 A CA 2.040 54.126 52.037 0.081 0.000 0.649 94 A CB -0.529 18.561 19.000 0.150 0.000 0.809 94 A HN 0.895 nan 8.150 nan 0.000 0.457 95 K N -0.249 120.170 120.400 0.033 0.000 2.026 95 K HA -0.231 4.089 4.320 0.000 0.000 0.208 95 K C 1.285 177.890 176.600 0.007 0.000 1.048 95 K CA 1.750 58.047 56.287 0.016 0.000 0.929 95 K CB -0.363 32.149 32.500 0.020 0.000 0.713 95 K HN 0.416 nan 8.250 nan 0.000 0.439 96 D N 1.319 121.728 120.400 0.016 0.000 2.133 96 D HA -0.224 4.416 4.640 0.000 0.000 0.192 96 D C 2.047 178.348 176.300 0.001 0.000 1.001 96 D CA 1.700 55.708 54.000 0.013 0.000 0.844 96 D CB -0.409 40.405 40.800 0.023 0.000 0.944 96 D HN 0.355 nan 8.370 nan 0.000 0.447 97 I N 1.622 122.189 120.570 -0.006 0.000 2.087 97 I HA -0.368 3.802 4.170 0.000 0.000 0.240 97 I C 2.668 178.755 176.117 -0.049 0.000 1.054 97 I CA 1.480 62.758 61.300 -0.037 0.000 1.311 97 I CB -0.574 37.376 38.000 -0.084 0.000 1.024 97 I HN -0.050 nan 8.210 nan 0.000 0.402 98 A N 0.821 123.611 122.820 -0.050 0.000 1.882 98 A HA -0.347 3.973 4.320 0.000 0.000 0.220 98 A C 2.126 179.694 177.584 -0.026 0.000 1.253 98 A CA 2.701 54.711 52.037 -0.045 0.000 0.664 98 A CB -0.994 17.990 19.000 -0.027 0.000 0.838 98 A HN 0.489 nan 8.150 nan 0.000 0.460 99 E N -0.076 120.117 120.200 -0.012 0.000 2.086 99 E HA -0.108 4.242 4.350 0.000 0.000 0.200 99 E C 2.251 178.851 176.600 -0.001 0.000 1.012 99 E CA 1.535 57.933 56.400 -0.004 0.000 0.812 99 E CB -0.670 29.032 29.700 0.002 0.000 0.743 99 E HN 0.645 nan 8.360 nan 0.000 0.453 100 A N 1.207 124.026 122.820 -0.002 0.000 1.849 100 A HA -0.266 4.054 4.320 0.000 0.000 0.216 100 A C 2.340 179.935 177.584 0.019 0.000 1.225 100 A CA 2.385 54.426 52.037 0.007 0.000 0.653 100 A CB -1.349 17.651 19.000 0.001 0.000 0.844 100 A HN 0.337 nan 8.150 nan 0.000 0.453 101 L N -1.816 119.401 121.223 -0.010 0.000 1.990 101 L HA -0.166 4.174 4.340 0.000 0.000 0.213 101 L C 2.355 179.226 176.870 0.001 0.000 1.072 101 L CA 2.412 57.238 54.840 -0.022 0.000 0.755 101 L CB -1.463 40.537 42.059 -0.099 0.000 0.889 101 L HN 0.395 nan 8.230 nan 0.000 0.432 102 S N 0.336 116.026 115.700 -0.017 0.000 2.504 102 S HA -0.357 4.113 4.470 0.000 0.000 0.276 102 S C 2.065 176.673 174.600 0.012 0.000 1.065 102 S CA 2.411 60.605 58.200 -0.009 0.000 1.500 102 S CB -0.340 62.853 63.200 -0.011 0.000 1.295 102 S HN 0.599 nan 8.310 nan 0.000 0.432 103 R N -0.556 119.952 120.500 0.014 0.000 2.393 103 R HA 0.291 4.631 4.340 0.000 0.000 0.244 103 R C 1.580 177.895 176.300 0.026 0.000 0.920 103 R CA 0.080 56.191 56.100 0.019 0.000 1.076 103 R CB 0.088 30.394 30.300 0.009 0.000 1.119 103 R HN 0.329 nan 8.270 nan 0.000 0.524 104 Q N -2.021 117.802 119.800 0.039 0.000 2.391 104 Q HA 0.083 4.423 4.340 0.000 0.000 0.211 104 Q C 0.776 176.815 176.000 0.064 0.000 0.908 104 Q CA 1.008 56.833 55.803 0.036 0.000 0.920 104 Q CB 0.502 29.258 28.738 0.030 0.000 1.056 104 Q HN 0.463 nan 8.270 nan 0.000 0.523 105 H N -2.722 116.337 119.070 -0.018 0.000 3.266 105 H HA 0.385 4.941 4.556 0.000 0.000 0.246 105 H C 0.803 176.121 175.328 -0.017 0.000 0.998 105 H CA 0.378 56.415 56.048 -0.018 0.000 1.152 105 H CB 1.095 30.843 29.762 -0.022 0.000 1.466 105 H HN 0.208 nan 8.280 nan 0.000 0.481 106 G N 0.591 109.474 108.800 0.140 0.000 2.067 106 G HA2 -0.171 3.789 3.960 0.000 0.000 0.080 106 G HA3 -0.171 3.789 3.960 0.000 0.000 0.080 106 G C -0.730 174.178 174.900 0.013 0.000 2.159 106 G CA -0.117 45.026 45.100 0.071 0.000 1.192 106 G HN 0.119 nan 8.290 nan 0.000 0.351 107 V N 3.035 122.934 119.914 -0.025 0.000 2.763 107 V HA 0.469 4.589 4.120 0.000 0.000 0.306 107 V C 1.094 177.161 176.094 -0.045 0.000 1.059 107 V CA 1.054 63.328 62.300 -0.042 0.000 1.138 107 V CB 0.951 32.733 31.823 -0.069 0.000 0.940 107 V HN 1.175 nan 8.190 nan 0.000 0.489 108 T N 2.776 117.308 114.554 -0.036 0.000 2.908 108 T HA 0.848 5.198 4.350 0.000 0.000 0.290 108 T C -0.948 173.729 174.700 -0.038 0.000 1.034 108 T CA -0.713 61.367 62.100 -0.035 0.000 1.010 108 T CB 1.859 70.714 68.868 -0.021 0.000 1.068 108 T HN 0.264 nan 8.240 nan 0.000 0.481 109 I N 1.855 122.401 120.570 -0.041 0.000 2.913 109 I HA 0.322 4.492 4.170 0.000 0.000 0.302 109 I C -0.721 175.381 176.117 -0.024 0.000 1.246 109 I CA -0.680 60.599 61.300 -0.035 0.000 1.010 109 I CB 2.392 40.361 38.000 -0.052 0.000 1.259 109 I HN 0.900 nan 8.210 nan 0.000 0.434 110 D N 5.909 126.303 120.400 -0.009 0.000 2.389 110 D HA 0.116 4.756 4.640 0.000 0.000 0.247 110 D C -2.071 174.233 176.300 0.007 0.000 1.128 110 D CA -1.277 52.724 54.000 0.001 0.000 0.884 110 D CB 1.465 42.270 40.800 0.009 0.000 1.194 110 D HN 0.216 nan 8.370 nan 0.000 0.441 111 P HA -0.248 nan 4.420 nan 0.000 0.210 111 P C 0.926 178.249 177.300 0.037 0.000 1.189 111 P CA 1.101 64.212 63.100 0.020 0.000 0.920 111 P CB 0.239 31.950 31.700 0.019 0.000 0.782 112 K N 0.232 120.652 120.400 0.033 0.000 2.346 112 K HA -0.235 4.085 4.320 0.000 0.000 0.215 112 K C 1.156 177.786 176.600 0.050 0.000 0.710 112 K CA 2.209 58.518 56.287 0.036 0.000 0.941 112 K CB -2.196 30.322 32.500 0.029 0.000 0.509 112 K HN 0.391 nan 8.250 nan 0.000 0.900 113 R N 2.107 122.638 120.500 0.052 0.000 2.538 113 R HA 0.361 4.701 4.340 0.000 0.000 0.282 113 R C 0.225 176.588 176.300 0.105 0.000 1.009 113 R CA 0.567 56.707 56.100 0.066 0.000 1.063 113 R CB 0.118 30.455 30.300 0.063 0.000 0.945 113 R HN 0.432 nan 8.270 nan 0.000 0.414 114 L N 0.119 121.421 121.223 0.132 0.000 2.486 114 L HA 0.523 4.863 4.340 0.000 0.000 0.286 114 L C -1.292 175.663 176.870 0.141 0.000 0.708 114 L CA -0.653 54.344 54.840 0.262 0.000 1.158 114 L CB 0.475 42.713 42.059 0.298 0.000 1.666 114 L HN 0.776 nan 8.230 nan 0.000 0.340 115 A N 1.721 124.613 122.820 0.121 0.000 2.667 115 A HA 0.649 4.969 4.320 0.000 0.000 0.291 115 A C -1.564 176.000 177.584 -0.034 0.000 1.123 115 A CA -0.158 51.773 52.037 -0.177 0.000 0.832 115 A CB 1.260 19.824 19.000 -0.727 0.000 1.396 115 A HN 0.421 nan 8.150 nan 0.000 0.401 116 L N 3.492 124.719 121.223 0.007 0.000 3.679 116 L HA 0.227 4.567 4.340 0.000 0.000 0.250 116 L C 0.096 176.978 176.870 0.020 0.000 0.994 116 L CA -0.153 54.709 54.840 0.036 0.000 1.310 116 L CB 0.709 42.828 42.059 0.099 0.000 1.929 116 L HN 0.738 nan 8.230 nan 0.000 0.672 117 E N 2.935 123.133 120.200 -0.002 0.000 2.016 117 E HA 0.027 4.377 4.350 0.000 0.000 0.190 117 E C -0.009 176.594 176.600 0.005 0.000 0.985 117 E CA 1.245 57.642 56.400 -0.004 0.000 0.802 117 E CB 0.266 29.955 29.700 -0.018 0.000 0.762 117 E HN 0.388 nan 8.360 nan 0.000 0.448 118 K N -0.156 120.246 120.400 0.004 0.000 2.346 118 K HA 0.361 4.681 4.320 0.000 0.000 0.238 118 K C -2.675 173.936 176.600 0.020 0.000 1.039 118 K CA -2.932 53.361 56.287 0.009 0.000 0.861 118 K CB 1.176 33.677 32.500 0.001 0.000 1.278 118 K HN -0.132 nan 8.250 nan 0.000 0.460 119 P HA -0.029 nan 4.420 nan 0.000 0.262 119 P C -0.704 176.618 177.300 0.038 0.000 1.182 119 P CA -0.089 63.032 63.100 0.035 0.000 0.761 119 P CB 0.419 32.139 31.700 0.032 0.000 0.795 120 I N 3.620 124.226 120.570 0.061 0.000 2.392 120 I HA 0.257 4.427 4.170 0.000 0.000 0.295 120 I C 0.755 176.931 176.117 0.098 0.000 0.985 120 I CA -0.489 60.857 61.300 0.077 0.000 1.221 120 I CB 0.891 38.970 38.000 0.132 0.000 1.366 120 I HN 0.460 nan 8.210 nan 0.000 0.467 121 K N 4.722 125.181 120.400 0.098 0.000 2.744 121 K HA 0.237 4.557 4.320 0.000 0.000 0.165 121 K C 0.195 176.844 176.600 0.082 0.000 1.171 121 K CA -0.375 55.961 56.287 0.081 0.000 1.150 121 K CB 0.021 32.542 32.500 0.035 0.000 0.862 121 K HN 0.330 nan 8.250 nan 0.000 0.460 122 E N 1.066 121.357 120.200 0.153 0.000 2.110 122 E HA -0.028 4.322 4.350 0.000 0.000 0.193 122 E C 0.636 177.325 176.600 0.147 0.000 0.988 122 E CA 0.718 57.206 56.400 0.148 0.000 0.804 122 E CB -0.244 29.566 29.700 0.183 0.000 0.745 122 E HN 0.327 nan 8.360 nan 0.000 0.458 123 L N -2.562 118.762 121.223 0.168 0.000 0.592 123 L HA 0.074 4.414 4.340 0.000 0.000 0.356 123 L C 0.290 177.067 176.870 -0.154 0.000 1.048 123 L CA 1.326 56.162 54.840 -0.007 0.000 1.223 123 L CB -0.917 41.131 42.059 -0.019 0.000 0.025 123 L HN 0.486 nan 8.230 nan 0.000 0.091 124 G N 1.905 110.574 108.800 -0.220 0.000 2.513 124 G HA2 0.355 4.315 3.960 0.000 0.000 0.227 124 G HA3 0.355 4.315 3.960 0.000 0.000 0.227 124 G C -0.757 173.865 174.900 -0.464 0.000 1.176 124 G CA 1.137 46.080 45.100 -0.262 0.000 0.967 124 G HN 2.151 nan 8.290 nan 0.000 0.587 125 E N -0.327 119.544 120.200 -0.549 0.000 2.369 125 E HA 0.818 5.168 4.350 0.000 0.000 0.270 125 E C -1.444 174.765 176.600 -0.652 0.000 0.909 125 E CA -1.207 54.869 56.400 -0.540 0.000 0.775 125 E CB 1.530 31.112 29.700 -0.197 0.000 1.270 125 E HN 0.883 nan 8.360 nan 0.000 0.445 126 Y N -0.332 119.989 120.300 0.035 0.000 2.513 126 Y HA 0.554 5.104 4.550 0.000 0.000 0.340 126 Y C -0.927 175.007 175.900 0.057 0.000 1.055 126 Y CA -1.395 56.725 58.100 0.033 0.000 1.020 126 Y CB 2.178 40.655 38.460 0.029 0.000 1.301 126 Y HN 0.429 nan 8.280 nan 0.000 0.453 127 V N 4.606 124.633 119.914 0.188 0.000 2.378 127 V HA 0.523 4.643 4.120 0.000 0.000 0.288 127 V C -0.303 175.854 176.094 0.105 0.000 1.016 127 V CA -0.571 61.817 62.300 0.145 0.000 0.840 127 V CB 1.461 33.342 31.823 0.095 0.000 0.994 127 V HN 0.734 nan 8.190 nan 0.000 0.431 128 L N 3.075 124.357 121.223 0.098 0.000 2.235 128 L HA 0.738 5.078 4.340 0.000 0.000 0.260 128 L C 0.128 176.735 176.870 -0.439 0.000 1.025 128 L CA -0.500 54.205 54.840 -0.224 0.000 0.836 128 L CB 2.767 44.577 42.059 -0.415 0.000 1.395 128 L HN 0.655 nan 8.230 nan 0.000 0.443 129 T N 0.168 114.378 114.554 -0.573 0.000 2.821 129 T HA 0.480 4.830 4.350 0.000 0.000 0.307 129 T C -1.449 172.969 174.700 -0.471 0.000 1.034 129 T CA -0.236 61.641 62.100 -0.371 0.000 0.953 129 T CB -0.148 68.625 68.868 -0.157 0.000 0.968 129 T HN 0.274 nan 8.240 nan 0.000 0.462 130 Y N 3.970 124.277 120.300 0.012 0.000 2.402 130 Y HA 0.469 5.019 4.550 0.000 0.000 0.332 130 Y C 0.134 176.041 175.900 0.013 0.000 0.960 130 Y CA -1.993 56.115 58.100 0.012 0.000 1.228 130 Y CB 0.733 39.201 38.460 0.014 0.000 1.120 130 Y HN 0.493 nan 8.280 nan 0.000 0.491 131 K N 3.953 124.423 120.400 0.116 0.000 2.336 131 K HA 0.195 4.515 4.320 0.000 0.000 0.290 131 K C -2.437 174.223 176.600 0.099 0.000 1.067 131 K CA -1.763 54.574 56.287 0.084 0.000 0.962 131 K CB 0.588 33.109 32.500 0.035 0.000 1.008 131 K HN 0.270 nan 8.250 nan 0.000 0.467 132 P HA -0.083 nan 4.420 nan 0.000 0.220 132 P C -0.504 176.887 177.300 0.152 0.000 1.154 132 P CA 0.909 64.073 63.100 0.105 0.000 0.837 132 P CB 0.166 31.918 31.700 0.087 0.000 0.815 133 H N -0.114 118.970 119.070 0.023 0.000 2.991 133 H HA 0.354 4.910 4.556 0.000 0.000 0.304 133 H C -2.045 173.292 175.328 0.014 0.000 1.040 133 H CA -2.348 53.709 56.048 0.016 0.000 1.410 133 H CB 0.588 30.357 29.762 0.011 0.000 1.529 133 H HN -0.245 nan 8.280 nan 0.000 0.509 134 P HA -0.317 nan 4.420 nan 0.000 0.203 134 P C -0.252 176.950 177.300 -0.164 0.000 1.117 134 P CA 2.398 65.406 63.100 -0.154 0.000 0.776 134 P CB 0.249 31.847 31.700 -0.170 0.000 0.606 135 E N -4.397 115.681 120.200 -0.203 0.000 2.566 135 E HA 0.102 4.452 4.350 0.000 0.000 0.193 135 E C -0.105 176.444 176.600 -0.086 0.000 0.945 135 E CA 0.058 56.383 56.400 -0.125 0.000 1.449 135 E CB -0.063 29.557 29.700 -0.133 0.000 1.654 135 E HN 0.115 nan 8.360 nan 0.000 0.844 136 V N 0.275 120.133 119.914 -0.092 0.000 2.293 136 V HA 0.702 4.822 4.120 0.000 0.000 0.275 136 V C -2.770 173.338 176.094 0.023 0.000 1.021 136 V CA -2.200 60.090 62.300 -0.018 0.000 0.815 136 V CB 1.284 33.118 31.823 0.019 0.000 1.025 136 V HN -0.110 nan 8.190 nan 0.000 0.448 137 P HA 0.556 nan 4.420 nan 0.000 0.293 137 P C -0.907 176.439 177.300 0.076 0.000 1.291 137 P CA -0.660 62.472 63.100 0.053 0.000 0.867 137 P CB 2.852 34.569 31.700 0.028 0.000 1.074 138 I N 2.870 123.513 120.570 0.122 0.000 2.336 138 I HA 0.219 4.389 4.170 0.000 0.000 0.292 138 I C -0.295 175.957 176.117 0.225 0.000 0.991 138 I CA -0.397 60.981 61.300 0.131 0.000 1.227 138 I CB 0.823 38.881 38.000 0.097 0.000 1.366 138 I HN 0.186 nan 8.210 nan 0.000 0.466 139 Q N 7.752 127.648 119.800 0.160 0.000 2.316 139 Q HA 0.673 5.013 4.340 0.000 0.000 0.264 139 Q C -1.442 174.667 176.000 0.182 0.000 0.987 139 Q CA -0.701 55.208 55.803 0.176 0.000 0.852 139 Q CB 2.496 31.282 28.738 0.080 0.000 1.287 139 Q HN 0.528 nan 8.270 nan 0.000 0.448 140 L N 1.370 122.761 121.223 0.280 0.000 2.466 140 L HA 0.347 4.687 4.340 0.000 0.000 0.258 140 L C -0.381 176.584 176.870 0.158 0.000 0.973 140 L CA -0.725 54.217 54.840 0.169 0.000 0.826 140 L CB 2.135 44.243 42.059 0.081 0.000 1.372 140 L HN 0.462 nan 8.230 nan 0.000 0.409 141 K N 1.867 122.317 120.400 0.084 0.000 2.220 141 K HA 0.488 4.808 4.320 0.000 0.000 0.283 141 K C -1.026 175.596 176.600 0.036 0.000 1.098 141 K CA -0.380 55.942 56.287 0.058 0.000 0.928 141 K CB 0.229 32.750 32.500 0.035 0.000 1.214 141 K HN 0.319 nan 8.250 nan 0.000 0.442 142 V N 1.061 121.000 119.914 0.042 0.000 2.417 142 V HA 0.424 4.544 4.120 0.000 0.000 0.291 142 V C -0.252 175.799 176.094 -0.071 0.000 1.024 142 V CA -0.869 61.435 62.300 0.006 0.000 0.861 142 V CB 1.032 32.885 31.823 0.049 0.000 0.985 142 V HN 0.809 nan 8.190 nan 0.000 0.436 143 S N 3.062 118.714 115.700 -0.080 0.000 2.547 143 S HA 0.847 5.317 4.470 0.000 0.000 0.281 143 S C -0.940 173.605 174.600 -0.092 0.000 1.118 143 S CA -0.751 57.365 58.200 -0.139 0.000 0.947 143 S CB 1.939 65.071 63.200 -0.114 0.000 1.053 143 S HN 0.908 nan 8.310 nan 0.000 0.482 144 V N 2.511 122.361 119.914 -0.107 0.000 3.001 144 V HA 0.938 5.058 4.120 0.000 0.000 0.314 144 V C -1.201 174.850 176.094 -0.072 0.000 1.099 144 V CA -0.522 61.742 62.300 -0.060 0.000 0.989 144 V CB 2.026 33.826 31.823 -0.040 0.000 1.040 144 V HN 0.995 nan 8.190 nan 0.000 0.434 145 V N 2.975 122.862 119.914 -0.045 0.000 3.147 145 V HA 0.706 4.826 4.120 0.000 0.000 0.306 145 V C -0.034 176.046 176.094 -0.023 0.000 1.209 145 V CA -0.448 61.827 62.300 -0.042 0.000 1.023 145 V CB 2.210 34.009 31.823 -0.040 0.000 1.059 145 V HN 1.229 nan 8.190 nan 0.000 0.435 146 A N 1.877 124.685 122.820 -0.020 0.000 2.484 146 A HA 0.359 4.679 4.320 0.000 0.000 0.268 146 A C 0.831 178.418 177.584 0.005 0.000 1.114 146 A CA -0.017 52.019 52.037 -0.002 0.000 0.780 146 A CB 0.196 19.195 19.000 -0.002 0.000 1.061 146 A HN 0.974 nan 8.150 nan 0.000 0.505 147 Q N 2.237 122.044 119.800 0.012 0.000 2.557 147 Q HA 0.121 4.461 4.340 0.000 0.000 0.217 147 Q C 0.200 176.209 176.000 0.015 0.000 0.978 147 Q CA 0.882 56.690 55.803 0.009 0.000 0.950 147 Q CB -0.905 27.839 28.738 0.010 0.000 0.991 147 Q HN 0.840 nan 8.270 nan 0.000 0.533 148 E N 0.000 120.214 120.200 0.024 0.000 2.725 148 E HA 0.000 4.350 4.350 0.000 0.000 0.291 148 E CA 0.000 56.419 56.400 0.032 0.000 0.976 148 E CB 0.000 29.712 29.700 0.020 0.000 0.812 148 E HN 0.000 nan 8.360 nan 0.000 0.440