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 1dxv_1_D DATA FIRST_RESID 1 DATA SEQUENCE AHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.361 177.584 -0.372 0.000 1.274 1 A CA 0.000 51.883 52.037 -0.257 0.000 0.836 1 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 2 H N -1.030 118.012 119.070 -0.047 0.000 2.788 2 H HA 0.334 4.891 4.556 0.003 0.000 0.262 2 H C -0.260 175.043 175.328 -0.042 0.000 0.968 2 H CA 0.057 56.082 56.048 -0.038 0.000 1.218 2 H CB 0.315 30.057 29.762 -0.034 0.000 1.443 2 H HN 0.264 nan 8.280 nan 0.000 0.478 3 L N 1.717 122.983 121.223 0.071 0.000 2.395 3 L HA 0.148 4.487 4.340 -0.001 0.000 0.269 3 L C 0.883 177.741 176.870 -0.019 0.000 1.133 3 L CA 0.365 55.210 54.840 0.008 0.000 0.812 3 L CB 1.337 43.380 42.059 -0.026 0.000 1.125 3 L HN -0.053 nan 8.230 nan 0.000 0.452 4 T N 3.609 118.150 114.554 -0.023 0.000 2.918 4 T HA 0.264 4.613 4.350 -0.001 0.000 0.283 4 T C -1.563 173.117 174.700 -0.033 0.000 1.001 4 T CA -1.206 60.879 62.100 -0.025 0.000 1.041 4 T CB 1.421 70.278 68.868 -0.019 0.000 1.028 4 T HN 0.464 nan 8.240 nan 0.000 0.511 5 P HA -0.116 nan 4.420 nan 0.000 0.215 5 P C 1.180 178.462 177.300 -0.030 0.000 1.153 5 P CA 1.145 64.227 63.100 -0.032 0.000 0.853 5 P CB 0.293 31.977 31.700 -0.026 0.000 0.788 6 E N 0.344 120.529 120.200 -0.026 0.000 2.110 6 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 6 E C 2.008 178.590 176.600 -0.030 0.000 0.988 6 E CA 1.219 57.605 56.400 -0.023 0.000 0.804 6 E CB -0.297 29.391 29.700 -0.019 0.000 0.745 6 E HN 0.300 nan 8.360 nan 0.000 0.458 7 E N -0.058 120.119 120.200 -0.038 0.000 2.152 7 E HA -0.121 4.229 4.350 -0.001 0.000 0.192 7 E C 2.005 178.557 176.600 -0.080 0.000 0.983 7 E CA 0.689 57.055 56.400 -0.056 0.000 0.818 7 E CB 0.085 29.753 29.700 -0.053 0.000 0.758 7 E HN 0.184 nan 8.360 nan 0.000 0.467 8 K N 0.670 121.028 120.400 -0.070 0.000 2.076 8 K HA -0.060 4.259 4.320 -0.001 0.000 0.204 8 K C 2.496 179.059 176.600 -0.062 0.000 1.051 8 K CA 1.305 57.542 56.287 -0.084 0.000 0.949 8 K CB -0.052 32.404 32.500 -0.074 0.000 0.726 8 K HN 0.062 nan 8.250 nan 0.000 0.443 9 S N 1.473 117.149 115.700 -0.040 0.000 2.368 9 S HA -0.147 4.322 4.470 -0.001 0.000 0.225 9 S C 2.349 176.946 174.600 -0.005 0.000 1.030 9 S CA 1.063 59.252 58.200 -0.019 0.000 0.999 9 S CB -0.395 62.797 63.200 -0.013 0.000 0.844 9 S HN 0.297 nan 8.310 nan 0.000 0.459 10 A N 1.686 124.499 122.820 -0.013 0.000 1.883 10 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 10 A C 2.460 180.081 177.584 0.062 0.000 1.186 10 A CA 1.869 53.915 52.037 0.015 0.000 0.624 10 A CB -1.216 17.782 19.000 -0.004 0.000 0.822 10 A HN 0.441 nan 8.150 nan 0.000 0.444 11 V N -0.734 119.152 119.914 -0.047 0.000 2.270 11 V HA -0.209 3.911 4.120 -0.001 0.000 0.245 11 V C 2.761 178.908 176.094 0.088 0.000 1.043 11 V CA 2.481 64.691 62.300 -0.149 0.000 1.014 11 V CB -1.189 30.357 31.823 -0.462 0.000 0.645 11 V HN 0.597 nan 8.190 nan 0.000 0.447 12 T N 0.199 114.773 114.554 0.034 0.000 2.708 12 T HA -0.173 4.177 4.350 -0.001 0.000 0.266 12 T C 2.036 176.823 174.700 0.146 0.000 1.037 12 T CA 1.695 63.847 62.100 0.086 0.000 1.146 12 T CB -0.420 68.456 68.868 0.014 0.000 0.865 12 T HN 0.564 nan 8.240 nan 0.000 0.435 13 A N 1.696 124.577 122.820 0.102 0.000 1.865 13 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 13 A C 2.298 179.930 177.584 0.081 0.000 1.191 13 A CA 1.193 53.277 52.037 0.078 0.000 0.623 13 A CB -0.939 18.088 19.000 0.046 0.000 0.826 13 A HN 0.419 nan 8.150 nan 0.000 0.444 14 L N -1.226 120.064 121.223 0.111 0.000 2.046 14 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 14 L C 2.345 179.251 176.870 0.060 0.000 1.077 14 L CA 1.942 56.773 54.840 -0.015 0.000 0.747 14 L CB -0.913 41.186 42.059 0.067 0.000 0.896 14 L HN 0.777 nan 8.230 nan 0.000 0.432 15 W N 0.892 122.252 121.300 0.101 0.000 2.364 15 W HA -0.162 4.497 4.660 -0.001 0.000 0.281 15 W C 1.935 178.503 176.519 0.081 0.000 1.219 15 W CA 1.265 58.691 57.345 0.135 0.000 1.220 15 W CB -0.255 29.324 29.460 0.199 0.000 1.127 15 W HN 0.323 nan 8.180 nan 0.000 0.556 16 G N 0.595 109.487 108.800 0.153 0.000 2.448 16 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.219 16 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.219 16 G C 1.441 176.339 174.900 -0.003 0.000 1.127 16 G CA 0.711 45.853 45.100 0.069 0.000 0.766 16 G HN 0.271 nan 8.290 nan 0.000 0.552 17 K N -0.303 120.086 120.400 -0.019 0.000 2.393 17 K HA 0.241 4.561 4.320 -0.001 0.000 0.193 17 K C 0.136 176.753 176.600 0.028 0.000 1.026 17 K CA -0.299 56.013 56.287 0.041 0.000 1.064 17 K CB 0.974 33.549 32.500 0.124 0.000 0.833 17 K HN 0.117 nan 8.250 nan 0.000 0.521 18 V N 2.913 122.716 119.914 -0.184 0.000 2.530 18 V HA 0.017 4.136 4.120 -0.001 0.000 0.282 18 V C 0.097 175.988 176.094 -0.338 0.000 1.048 18 V CA -0.831 61.252 62.300 -0.362 0.000 0.997 18 V CB 0.970 32.278 31.823 -0.857 0.000 0.987 18 V HN 0.246 nan 8.190 nan 0.000 0.477 19 N N 4.683 123.214 118.700 -0.282 0.000 2.469 19 N HA 0.114 4.853 4.740 -0.001 0.000 0.239 19 N C 0.746 176.133 175.510 -0.204 0.000 1.053 19 N CA 0.009 52.947 53.050 -0.185 0.000 0.937 19 N CB 1.454 39.864 38.487 -0.128 0.000 1.163 19 N HN 0.368 nan 8.380 nan 0.000 0.509 20 V N 3.168 122.980 119.914 -0.169 0.000 2.324 20 V HA -0.271 3.848 4.120 -0.001 0.000 0.250 20 V C 1.428 177.492 176.094 -0.051 0.000 1.060 20 V CA 1.862 64.104 62.300 -0.096 0.000 1.042 20 V CB -0.375 31.465 31.823 0.029 0.000 0.650 20 V HN 0.601 nan 8.190 nan 0.000 0.450 21 D N -0.360 120.015 120.400 -0.042 0.000 2.087 21 D HA -0.175 4.464 4.640 -0.001 0.000 0.192 21 D C 2.269 178.542 176.300 -0.046 0.000 0.993 21 D CA 1.513 55.496 54.000 -0.028 0.000 0.828 21 D CB -0.237 40.549 40.800 -0.023 0.000 0.968 21 D HN 0.515 nan 8.370 nan 0.000 0.448 22 E N -0.016 120.142 120.200 -0.070 0.000 2.051 22 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 22 E C 2.260 178.805 176.600 -0.093 0.000 0.991 22 E CA 0.623 56.977 56.400 -0.076 0.000 0.799 22 E CB 0.102 29.750 29.700 -0.087 0.000 0.748 22 E HN 0.051 nan 8.360 nan 0.000 0.449 23 V N 0.535 120.364 119.914 -0.142 0.000 2.427 23 V HA -0.174 3.946 4.120 -0.001 0.000 0.248 23 V C 2.305 178.347 176.094 -0.086 0.000 1.051 23 V CA 1.858 64.067 62.300 -0.153 0.000 1.048 23 V CB -0.811 30.860 31.823 -0.253 0.000 0.666 23 V HN 0.390 nan 8.190 nan 0.000 0.456 24 G N 0.214 108.980 108.800 -0.057 0.000 2.446 24 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.217 24 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.217 24 G C 1.644 176.529 174.900 -0.026 0.000 1.168 24 G CA 0.982 46.068 45.100 -0.023 0.000 0.771 24 G HN 0.572 nan 8.290 nan 0.000 0.551 25 G N 0.118 108.901 108.800 -0.028 0.000 2.418 25 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.217 25 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.217 25 G C 1.649 176.533 174.900 -0.028 0.000 1.158 25 G CA 1.071 46.157 45.100 -0.023 0.000 0.771 25 G HN 0.386 nan 8.290 nan 0.000 0.545 26 E N 0.617 120.796 120.200 -0.035 0.000 2.051 26 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 26 E C 2.988 179.567 176.600 -0.036 0.000 0.991 26 E CA 1.010 57.391 56.400 -0.033 0.000 0.799 26 E CB -0.282 29.401 29.700 -0.028 0.000 0.748 26 E HN 0.321 nan 8.360 nan 0.000 0.449 27 A N 1.142 123.938 122.820 -0.039 0.000 1.877 27 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 27 A C 2.236 179.809 177.584 -0.018 0.000 1.186 27 A CA 1.298 53.314 52.037 -0.035 0.000 0.620 27 A CB -0.702 18.268 19.000 -0.050 0.000 0.822 27 A HN 0.253 nan 8.150 nan 0.000 0.443 28 L N -0.010 121.204 121.223 -0.015 0.000 2.056 28 L HA 0.001 4.340 4.340 -0.001 0.000 0.207 28 L C 2.464 179.316 176.870 -0.030 0.000 1.078 28 L CA 2.190 57.025 54.840 -0.008 0.000 0.749 28 L CB -0.969 41.089 42.059 -0.001 0.000 0.901 28 L HN 0.330 nan 8.230 nan 0.000 0.433 29 G N -0.924 107.856 108.800 -0.033 0.000 2.446 29 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 29 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 29 G C 1.759 176.629 174.900 -0.049 0.000 1.168 29 G CA 0.768 45.845 45.100 -0.038 0.000 0.771 29 G HN 0.363 nan 8.290 nan 0.000 0.551 30 R N -0.563 119.906 120.500 -0.052 0.000 2.096 30 R HA 0.011 4.350 4.340 -0.001 0.000 0.235 30 R C 2.506 178.762 176.300 -0.074 0.000 1.127 30 R CA 1.060 57.114 56.100 -0.075 0.000 0.968 30 R CB -0.489 29.765 30.300 -0.077 0.000 0.861 30 R HN 0.386 nan 8.270 nan 0.000 0.440 31 L N 0.776 121.990 121.223 -0.015 0.000 2.012 31 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 31 L C 1.831 178.693 176.870 -0.012 0.000 1.073 31 L CA 1.680 56.552 54.840 0.052 0.000 0.748 31 L CB -0.330 41.779 42.059 0.083 0.000 0.891 31 L HN 0.061 nan 8.230 nan 0.000 0.431 32 L N -1.354 119.851 121.223 -0.030 0.000 2.201 32 L HA -0.112 4.228 4.340 -0.001 0.000 0.212 32 L C 2.311 179.131 176.870 -0.083 0.000 1.105 32 L CA 1.169 55.986 54.840 -0.037 0.000 0.775 32 L CB -0.791 41.253 42.059 -0.025 0.000 0.913 32 L HN 0.128 nan 8.230 nan 0.000 0.440 33 V N -1.996 117.853 119.914 -0.109 0.000 2.331 33 V HA -0.126 3.993 4.120 -0.001 0.000 0.242 33 V C 2.265 178.226 176.094 -0.221 0.000 1.034 33 V CA 1.052 63.274 62.300 -0.131 0.000 1.027 33 V CB -0.045 31.710 31.823 -0.113 0.000 0.667 33 V HN 0.160 nan 8.190 nan 0.000 0.457 34 V N -1.308 118.404 119.914 -0.335 0.000 2.453 34 V HA -0.109 4.010 4.120 -0.001 0.000 0.247 34 V C 0.691 176.241 176.094 -0.906 0.000 1.048 34 V CA 1.332 63.260 62.300 -0.621 0.000 1.049 34 V CB -0.554 30.823 31.823 -0.743 0.000 0.672 34 V HN 0.617 nan 8.190 nan 0.000 0.457 35 Y N 0.154 120.195 120.300 -0.431 0.000 2.748 35 Y HA 0.392 4.950 4.550 0.015 0.000 0.359 35 Y C -1.682 173.696 175.900 -0.870 0.000 1.030 35 Y CA -2.967 54.516 58.100 -1.029 0.000 1.169 35 Y CB 0.460 38.257 38.460 -1.104 0.000 1.127 35 Y HN 0.114 nan 8.280 nan 0.000 0.644 36 P HA -0.202 nan 4.420 nan 0.000 0.219 36 P C 1.164 178.466 177.300 0.003 0.000 1.146 36 P CA 1.648 64.685 63.100 -0.105 0.000 0.808 36 P CB -0.031 31.677 31.700 0.014 0.000 0.779 37 W N 1.168 122.518 121.300 0.083 0.000 2.421 37 W HA -0.120 4.531 4.660 -0.015 0.000 0.270 37 W C 1.710 178.242 176.519 0.022 0.000 1.233 37 W CA 1.579 58.942 57.345 0.030 0.000 1.226 37 W CB -2.586 26.888 29.460 0.023 0.000 1.121 37 W HN -0.038 nan 8.180 nan 0.000 0.579 38 T N -1.380 113.128 114.554 -0.078 0.000 3.025 38 T HA -0.194 4.155 4.350 -0.001 0.000 0.270 38 T C 1.488 176.315 174.700 0.212 0.000 1.126 38 T CA 1.510 63.681 62.100 0.119 0.000 1.105 38 T CB -0.582 68.346 68.868 0.100 0.000 0.884 38 T HN 0.491 nan 8.240 nan 0.000 0.522 39 Q N 1.010 120.883 119.800 0.120 0.000 2.437 39 Q HA -0.058 4.281 4.340 -0.001 0.000 0.210 39 Q C 2.498 178.496 176.000 -0.004 0.000 0.972 39 Q CA 0.892 56.786 55.803 0.151 0.000 0.903 39 Q CB -0.299 28.491 28.738 0.086 0.000 0.967 39 Q HN 0.765 nan 8.270 nan 0.000 0.486 40 R N -0.142 120.237 120.500 -0.202 0.000 2.241 40 R HA -0.121 4.218 4.340 -0.001 0.000 0.224 40 R C 0.830 176.766 176.300 -0.607 0.000 1.101 40 R CA 1.236 57.087 56.100 -0.415 0.000 0.995 40 R CB -0.270 29.707 30.300 -0.539 0.000 0.870 40 R HN 0.177 nan 8.270 nan 0.000 0.463 41 F N -0.306 119.441 119.950 -0.340 0.000 2.776 41 F HA 0.241 4.764 4.527 -0.007 0.000 0.300 41 F C 0.380 175.553 175.800 -1.044 0.000 1.116 41 F CA -0.022 57.537 58.000 -0.734 0.000 1.375 41 F CB 0.320 38.691 39.000 -1.048 0.000 1.109 41 F HN -0.114 nan 8.300 nan 0.000 0.585 42 F N -0.541 119.287 119.950 -0.203 0.000 2.841 42 F HA 0.287 4.811 4.527 -0.004 0.000 0.358 42 F C 1.385 177.037 175.800 -0.247 0.000 1.261 42 F CA -0.779 56.916 58.000 -0.510 0.000 1.233 42 F CB -0.294 38.242 39.000 -0.773 0.000 1.008 42 F HN -0.194 nan 8.300 nan 0.000 0.507 43 E N 0.266 120.448 120.200 -0.030 0.000 2.160 43 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 43 E C 2.068 178.729 176.600 0.101 0.000 0.991 43 E CA 1.644 58.062 56.400 0.030 0.000 0.810 43 E CB -0.188 29.511 29.700 -0.002 0.000 0.742 43 E HN 0.410 nan 8.360 nan 0.000 0.466 44 S N -0.400 115.385 115.700 0.142 0.000 2.631 44 S HA 0.046 4.516 4.470 -0.001 0.000 0.217 44 S C 1.209 176.046 174.600 0.395 0.000 0.958 44 S CA -0.269 58.064 58.200 0.222 0.000 0.920 44 S CB -0.252 63.065 63.200 0.194 0.000 0.776 44 S HN -0.022 nan 8.310 nan 0.000 0.517 45 F N 2.607 122.618 119.950 0.102 0.000 2.789 45 F HA 0.419 4.946 4.527 0.001 0.000 0.300 45 F C 1.859 177.687 175.800 0.047 0.000 1.132 45 F CA -0.343 57.704 58.000 0.078 0.000 1.404 45 F CB -0.420 38.630 39.000 0.085 0.000 1.114 45 F HN 0.518 nan 8.300 nan 0.000 0.584 46 G N -0.006 108.929 108.800 0.225 0.000 2.445 46 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.212 46 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.212 46 G C -0.889 174.075 174.900 0.108 0.000 1.217 46 G CA -0.477 44.697 45.100 0.123 0.000 1.002 46 G HN 0.091 nan 8.290 nan 0.000 0.574 47 D N 1.125 121.569 120.400 0.073 0.000 2.382 47 D HA 0.450 5.089 4.640 -0.001 0.000 0.259 47 D C 1.318 177.654 176.300 0.059 0.000 1.224 47 D CA 0.261 54.293 54.000 0.055 0.000 0.894 47 D CB 0.190 41.010 40.800 0.034 0.000 1.127 47 D HN 0.460 nan 8.370 nan 0.000 0.487 48 L N 2.854 124.112 121.223 0.057 0.000 3.184 48 L HA 0.054 4.393 4.340 -0.001 0.000 0.283 48 L C 2.060 178.948 176.870 0.029 0.000 1.218 48 L CA -0.120 54.750 54.840 0.050 0.000 1.028 48 L CB 0.105 42.206 42.059 0.071 0.000 1.400 48 L HN 0.364 nan 8.230 nan 0.000 0.591 49 S N -0.019 115.696 115.700 0.025 0.000 2.365 49 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 49 S C 1.108 175.712 174.600 0.007 0.000 1.039 49 S CA 1.495 59.706 58.200 0.017 0.000 1.033 49 S CB -0.492 62.717 63.200 0.016 0.000 0.887 49 S HN 0.508 nan 8.310 nan 0.000 0.447 50 T N -3.330 111.225 114.554 0.003 0.000 2.901 50 T HA 0.622 4.971 4.350 -0.001 0.000 0.293 50 T C -2.666 172.027 174.700 -0.013 0.000 1.084 50 T CA -1.874 60.223 62.100 -0.006 0.000 1.008 50 T CB 1.534 70.399 68.868 -0.006 0.000 1.170 50 T HN -0.149 nan 8.240 nan 0.000 0.509 51 P HA -0.091 nan 4.420 nan 0.000 0.216 51 P C 1.090 178.375 177.300 -0.025 0.000 1.153 51 P CA 1.090 64.171 63.100 -0.032 0.000 0.858 51 P CB 0.047 31.722 31.700 -0.042 0.000 0.789 52 D N -1.031 119.357 120.400 -0.020 0.000 2.144 52 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 52 D C 1.955 178.248 176.300 -0.011 0.000 0.978 52 D CA 1.394 55.384 54.000 -0.017 0.000 0.833 52 D CB -0.257 40.534 40.800 -0.015 0.000 0.961 52 D HN 0.055 nan 8.370 nan 0.000 0.470 53 A N 0.884 123.700 122.820 -0.006 0.000 1.858 53 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 53 A C 2.574 180.160 177.584 0.004 0.000 1.190 53 A CA 1.183 53.221 52.037 0.001 0.000 0.617 53 A CB -0.843 18.162 19.000 0.008 0.000 0.827 53 A HN 0.110 nan 8.150 nan 0.000 0.443 54 V N 0.195 120.110 119.914 0.001 0.000 2.255 54 V HA -0.323 3.796 4.120 -0.001 0.000 0.247 54 V C 2.700 178.790 176.094 -0.006 0.000 1.051 54 V CA 2.193 64.495 62.300 0.003 0.000 1.018 54 V CB -0.727 31.091 31.823 -0.009 0.000 0.641 54 V HN 0.518 nan 8.190 nan 0.000 0.445 55 M N 0.442 120.032 119.600 -0.016 0.000 2.213 55 M HA -0.052 4.427 4.480 -0.001 0.000 0.263 55 M C 2.065 178.354 176.300 -0.018 0.000 1.062 55 M CA 1.932 57.219 55.300 -0.021 0.000 1.105 55 M CB -1.624 30.960 32.600 -0.026 0.000 1.385 55 M HN 0.460 nan 8.290 nan 0.000 0.417 56 G N -0.211 108.580 108.800 -0.015 0.000 3.088 56 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.217 56 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.217 56 G C 0.577 175.466 174.900 -0.019 0.000 1.159 56 G CA -0.279 44.811 45.100 -0.017 0.000 0.760 56 G HN 0.368 nan 8.290 nan 0.000 0.550 57 N N 1.594 120.285 118.700 -0.015 0.000 2.452 57 N HA 0.080 4.820 4.740 -0.001 0.000 0.266 57 N C -1.013 174.466 175.510 -0.052 0.000 1.209 57 N CA -1.462 51.574 53.050 -0.023 0.000 0.929 57 N CB 2.164 40.654 38.487 0.005 0.000 1.063 57 N HN -0.015 nan 8.380 nan 0.000 0.472 58 P HA -0.124 nan 4.420 nan 0.000 0.217 58 P C 0.643 177.854 177.300 -0.147 0.000 1.150 58 P CA 1.389 64.438 63.100 -0.084 0.000 0.832 58 P CB 0.475 32.132 31.700 -0.071 0.000 0.787 59 K N -0.357 119.895 120.400 -0.246 0.000 2.148 59 K HA -0.028 4.291 4.320 -0.001 0.000 0.204 59 K C 2.149 178.425 176.600 -0.540 0.000 1.050 59 K CA 0.864 56.825 56.287 -0.543 0.000 0.942 59 K CB -0.537 31.442 32.500 -0.868 0.000 0.724 59 K HN -0.020 nan 8.250 nan 0.000 0.446 60 V N 1.961 121.743 119.914 -0.220 0.000 2.358 60 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 60 V C 2.044 178.141 176.094 0.007 0.000 1.047 60 V CA 1.625 63.934 62.300 0.015 0.000 1.035 60 V CB -0.315 31.533 31.823 0.042 0.000 0.658 60 V HN 0.273 nan 8.190 nan 0.000 0.452 61 K N 0.288 120.666 120.400 -0.037 0.000 2.057 61 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 61 K C 2.315 178.908 176.600 -0.011 0.000 1.049 61 K CA 1.527 57.799 56.287 -0.024 0.000 0.931 61 K CB -0.431 32.049 32.500 -0.033 0.000 0.714 61 K HN 0.472 nan 8.250 nan 0.000 0.440 62 A N 1.153 123.955 122.820 -0.030 0.000 1.877 62 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 62 A C 2.023 179.649 177.584 0.070 0.000 1.186 62 A CA 1.856 53.891 52.037 -0.004 0.000 0.620 62 A CB -0.814 18.156 19.000 -0.050 0.000 0.822 62 A HN 0.344 nan 8.150 nan 0.000 0.443 63 H N -0.329 118.745 119.070 0.007 0.000 2.321 63 H HA -0.024 4.531 4.556 -0.003 0.000 0.300 63 H C 2.224 177.624 175.328 0.120 0.000 1.087 63 H CA 1.767 57.898 56.048 0.137 0.000 1.319 63 H CB -0.692 29.268 29.762 0.331 0.000 1.379 63 H HN 0.351 nan 8.280 nan 0.000 0.501 64 G N 0.532 109.356 108.800 0.040 0.000 2.469 64 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.219 64 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.219 64 G C 1.730 176.617 174.900 -0.022 0.000 1.150 64 G CA 1.004 46.093 45.100 -0.019 0.000 0.763 64 G HN 0.470 nan 8.290 nan 0.000 0.561 65 K N 0.430 120.830 120.400 0.000 0.000 2.057 65 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 65 K C 2.493 179.115 176.600 0.037 0.000 1.049 65 K CA 1.458 57.758 56.287 0.022 0.000 0.931 65 K CB -0.177 32.336 32.500 0.021 0.000 0.714 65 K HN 0.216 nan 8.250 nan 0.000 0.440 66 K N 0.158 120.565 120.400 0.012 0.000 2.026 66 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 66 K C 2.000 178.619 176.600 0.031 0.000 1.048 66 K CA 1.489 57.793 56.287 0.029 0.000 0.929 66 K CB -0.065 32.453 32.500 0.030 0.000 0.713 66 K HN -0.036 nan 8.250 nan 0.000 0.439 67 V N 1.303 121.176 119.914 -0.069 0.000 2.261 67 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 67 V C 2.173 178.351 176.094 0.140 0.000 1.047 67 V CA 1.496 63.800 62.300 0.006 0.000 1.015 67 V CB -0.355 31.418 31.823 -0.085 0.000 0.642 67 V HN 0.356 nan 8.190 nan 0.000 0.446 68 L N 0.307 121.613 121.223 0.138 0.000 2.141 68 L HA -0.065 4.274 4.340 -0.001 0.000 0.209 68 L C 2.518 179.617 176.870 0.381 0.000 1.094 68 L CA 1.942 56.947 54.840 0.275 0.000 0.763 68 L CB -1.400 40.776 42.059 0.196 0.000 0.908 68 L HN 0.499 nan 8.230 nan 0.000 0.437 69 G N -0.553 108.396 108.800 0.248 0.000 2.418 69 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 69 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 69 G C 1.723 176.767 174.900 0.241 0.000 1.158 69 G CA 0.804 46.044 45.100 0.234 0.000 0.771 69 G HN 0.485 nan 8.290 nan 0.000 0.545 70 A N 0.235 123.197 122.820 0.236 0.000 1.930 70 A HA 0.117 4.436 4.320 -0.001 0.000 0.217 70 A C 2.146 179.933 177.584 0.337 0.000 1.175 70 A CA 1.420 53.605 52.037 0.247 0.000 0.627 70 A CB -0.510 18.645 19.000 0.258 0.000 0.815 70 A HN 0.391 nan 8.150 nan 0.000 0.443 71 F N 1.589 121.666 119.950 0.210 0.000 2.102 71 F HA -0.191 4.333 4.527 -0.004 0.000 0.298 71 F C 2.539 178.393 175.800 0.090 0.000 1.105 71 F CA 1.990 60.087 58.000 0.160 0.000 1.239 71 F CB -0.237 38.816 39.000 0.089 0.000 0.991 71 F HN 0.219 nan 8.300 nan 0.000 0.474 72 S N 0.356 116.229 115.700 0.289 0.000 2.370 72 S HA -0.227 4.242 4.470 -0.001 0.000 0.226 72 S C 1.515 176.107 174.600 -0.012 0.000 1.033 72 S CA 1.478 59.771 58.200 0.156 0.000 1.011 72 S CB -0.603 62.903 63.200 0.510 0.000 0.852 72 S HN 0.457 nan 8.310 nan 0.000 0.457 73 D N 1.537 121.968 120.400 0.051 0.000 2.133 73 D HA -0.075 4.565 4.640 -0.001 0.000 0.195 73 D C 2.151 178.443 176.300 -0.013 0.000 0.997 73 D CA 1.373 55.387 54.000 0.023 0.000 0.840 73 D CB -0.958 39.842 40.800 0.000 0.000 0.947 73 D HN 0.492 nan 8.370 nan 0.000 0.452 74 G N 0.280 109.025 108.800 -0.091 0.000 2.448 74 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.219 74 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.219 74 G C 1.527 176.318 174.900 -0.182 0.000 1.127 74 G CA 0.178 45.224 45.100 -0.089 0.000 0.766 74 G HN 0.183 nan 8.290 nan 0.000 0.552 75 L N 0.960 121.975 121.223 -0.347 0.000 2.265 75 L HA 0.145 4.485 4.340 -0.001 0.000 0.215 75 L C 2.990 179.689 176.870 -0.286 0.000 1.117 75 L CA 1.373 55.974 54.840 -0.398 0.000 0.782 75 L CB -0.319 41.382 42.059 -0.597 0.000 0.914 75 L HN 0.271 nan 8.230 nan 0.000 0.441 76 A N -2.001 120.645 122.820 -0.289 0.000 2.123 76 A HA -0.043 4.276 4.320 -0.001 0.000 0.214 76 A C 0.533 177.643 177.584 -0.791 0.000 1.152 76 A CA 0.618 52.362 52.037 -0.488 0.000 0.728 76 A CB -0.649 18.046 19.000 -0.509 0.000 0.814 76 A HN 0.576 nan 8.150 nan 0.000 0.464 77 H N -1.512 117.468 119.070 -0.150 0.000 2.674 77 H HA 0.317 4.872 4.556 -0.002 0.000 0.235 77 H C 0.543 175.797 175.328 -0.122 0.000 1.330 77 H CA -0.625 55.341 56.048 -0.136 0.000 1.052 77 H CB 0.310 29.975 29.762 -0.162 0.000 1.954 77 H HN 0.143 nan 8.280 nan 0.000 0.566 78 L N 0.497 121.673 121.223 -0.078 0.000 2.261 78 L HA -0.142 4.197 4.340 -0.001 0.000 0.216 78 L C 1.218 178.059 176.870 -0.048 0.000 1.114 78 L CA 1.616 56.413 54.840 -0.072 0.000 0.777 78 L CB -0.169 41.823 42.059 -0.111 0.000 0.910 78 L HN 0.455 nan 8.230 nan 0.000 0.440 79 D N -1.595 118.776 120.400 -0.049 0.000 2.333 79 D HA -0.019 4.620 4.640 -0.001 0.000 0.208 79 D C 0.537 176.805 176.300 -0.053 0.000 0.984 79 D CA 0.453 54.417 54.000 -0.060 0.000 0.873 79 D CB 0.104 40.870 40.800 -0.056 0.000 0.935 79 D HN 0.176 nan 8.370 nan 0.000 0.521 80 N N 0.041 118.726 118.700 -0.026 0.000 2.687 80 N HA 0.149 4.888 4.740 -0.001 0.000 0.275 80 N C 0.617 176.108 175.510 -0.031 0.000 1.789 80 N CA -0.039 52.987 53.050 -0.040 0.000 0.806 80 N CB 0.127 38.584 38.487 -0.049 0.000 1.256 80 N HN -0.098 nan 8.380 nan 0.000 0.500 81 L N 0.261 121.490 121.223 0.010 0.000 2.046 81 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 81 L C 2.083 179.026 176.870 0.122 0.000 1.077 81 L CA 1.122 56.030 54.840 0.113 0.000 0.747 81 L CB -0.093 42.050 42.059 0.140 0.000 0.896 81 L HN 0.365 nan 8.230 nan 0.000 0.432 82 K N -0.097 120.307 120.400 0.008 0.000 2.032 82 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 82 K C 2.093 178.682 176.600 -0.017 0.000 1.048 82 K CA 1.439 57.700 56.287 -0.042 0.000 0.927 82 K CB -0.490 31.866 32.500 -0.239 0.000 0.712 82 K HN 0.397 nan 8.250 nan 0.000 0.441 83 G N 0.207 108.971 108.800 -0.061 0.000 2.418 83 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 83 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 83 G C 1.440 176.257 174.900 -0.138 0.000 1.158 83 G CA 1.358 46.410 45.100 -0.080 0.000 0.771 83 G HN 0.247 nan 8.290 nan 0.000 0.545 84 T N 0.860 115.282 114.554 -0.220 0.000 2.746 84 T HA -0.078 4.272 4.350 -0.001 0.000 0.267 84 T C 1.634 176.017 174.700 -0.528 0.000 1.039 84 T CA 0.963 62.786 62.100 -0.461 0.000 1.142 84 T CB -0.266 68.212 68.868 -0.649 0.000 0.866 84 T HN 0.246 nan 8.240 nan 0.000 0.444 85 F N 0.652 120.552 119.950 -0.084 0.000 2.664 85 F HA 0.545 5.075 4.527 0.005 0.000 0.303 85 F C 2.043 177.830 175.800 -0.020 0.000 1.092 85 F CA -0.740 57.222 58.000 -0.064 0.000 1.305 85 F CB -0.557 38.385 39.000 -0.098 0.000 1.054 85 F HN 0.079 nan 8.300 nan 0.000 0.565 86 A N 0.183 123.061 122.820 0.096 0.000 1.892 86 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 86 A C 2.325 179.960 177.584 0.084 0.000 1.188 86 A CA 2.712 54.807 52.037 0.096 0.000 0.631 86 A CB -1.185 17.843 19.000 0.048 0.000 0.822 86 A HN 0.326 nan 8.150 nan 0.000 0.447 87 T N 0.405 114.989 114.554 0.051 0.000 2.708 87 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 87 T C 1.826 176.585 174.700 0.098 0.000 1.037 87 T CA 1.472 63.601 62.100 0.048 0.000 1.146 87 T CB -0.397 68.481 68.868 0.017 0.000 0.865 87 T HN 0.356 nan 8.240 nan 0.000 0.435 88 L N 0.955 122.269 121.223 0.153 0.000 2.141 88 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 88 L C 2.902 179.960 176.870 0.314 0.000 1.094 88 L CA 0.905 55.904 54.840 0.265 0.000 0.763 88 L CB -0.606 41.638 42.059 0.309 0.000 0.908 88 L HN 0.307 nan 8.230 nan 0.000 0.437 89 S N 0.042 115.867 115.700 0.209 0.000 2.353 89 S HA -0.237 4.232 4.470 -0.001 0.000 0.222 89 S C 1.854 176.541 174.600 0.146 0.000 1.035 89 S CA 1.614 59.943 58.200 0.215 0.000 1.025 89 S CB -0.096 63.235 63.200 0.218 0.000 0.902 89 S HN 0.427 nan 8.310 nan 0.000 0.440 90 E N 0.134 120.378 120.200 0.075 0.000 2.085 90 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 90 E C 2.096 178.680 176.600 -0.026 0.000 0.994 90 E CA 1.369 57.762 56.400 -0.012 0.000 0.801 90 E CB -0.297 29.397 29.700 -0.009 0.000 0.743 90 E HN 0.468 nan 8.360 nan 0.000 0.453 91 L N 0.497 121.738 121.223 0.030 0.000 2.017 91 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 91 L C 1.933 178.746 176.870 -0.094 0.000 1.073 91 L CA 2.048 56.869 54.840 -0.031 0.000 0.745 91 L CB -0.483 41.571 42.059 -0.007 0.000 0.894 91 L HN 0.092 nan 8.230 nan 0.000 0.432 92 H N -1.944 117.135 119.070 0.014 0.000 2.421 92 H HA -0.152 4.404 4.556 0.000 0.000 0.298 92 H C 2.346 177.641 175.328 -0.055 0.000 1.087 92 H CA 1.709 57.812 56.048 0.091 0.000 1.330 92 H CB -0.458 29.539 29.762 0.392 0.000 1.388 92 H HN 0.581 nan 8.280 nan 0.000 0.526 93 C N 0.325 119.463 119.300 -0.270 0.000 2.587 93 C HA -0.081 4.378 4.460 -0.001 0.000 0.282 93 C C 2.235 177.048 174.990 -0.296 0.000 1.277 93 C CA 0.954 59.580 59.018 -0.653 0.000 1.702 93 C CB -0.445 26.585 27.740 -1.183 0.000 2.113 93 C HN 0.542 nan 8.230 nan 0.000 0.490 94 D N 0.515 120.790 120.400 -0.209 0.000 2.117 94 D HA -0.058 4.581 4.640 -0.001 0.000 0.198 94 D C 2.178 178.308 176.300 -0.282 0.000 0.982 94 D CA 1.172 55.092 54.000 -0.134 0.000 0.828 94 D CB -0.311 40.480 40.800 -0.016 0.000 0.967 94 D HN 0.519 nan 8.370 nan 0.000 0.464 95 K N -0.069 120.141 120.400 -0.317 0.000 2.287 95 K HA 0.226 4.546 4.320 -0.001 0.000 0.199 95 K C 2.212 178.518 176.600 -0.491 0.000 1.061 95 K CA 0.108 56.197 56.287 -0.329 0.000 0.976 95 K CB 0.211 32.612 32.500 -0.165 0.000 0.898 95 K HN 0.183 nan 8.250 nan 0.000 0.492 96 L N 0.260 121.227 121.223 -0.426 0.000 2.416 96 L HA 0.112 4.451 4.340 -0.001 0.000 0.216 96 L C -0.202 176.563 176.870 -0.175 0.000 1.098 96 L CA 0.101 54.774 54.840 -0.279 0.000 0.840 96 L CB -0.498 41.409 42.059 -0.253 0.000 0.981 96 L HN 0.297 nan 8.230 nan 0.000 0.462 97 H N -0.724 118.373 119.070 0.044 0.000 2.770 97 H HA -0.101 4.453 4.556 -0.003 0.000 0.309 97 H C -0.296 175.132 175.328 0.166 0.000 1.206 97 H CA 0.151 56.264 56.048 0.109 0.000 1.147 97 H CB -2.162 27.667 29.762 0.110 0.000 1.422 97 H HN 0.068 nan 8.280 nan 0.000 0.420 98 V N 1.469 121.458 119.914 0.125 0.000 2.406 98 V HA 0.035 4.155 4.120 -0.001 0.000 0.272 98 V C 1.053 177.129 176.094 -0.030 0.000 1.043 98 V CA -0.547 61.644 62.300 -0.182 0.000 0.915 98 V CB 1.711 33.287 31.823 -0.411 0.000 0.988 98 V HN 0.287 nan 8.190 nan 0.000 0.466 99 D N 8.101 128.492 120.400 -0.014 0.000 2.472 99 D HA 0.065 4.705 4.640 -0.001 0.000 0.248 99 D C -1.437 174.588 176.300 -0.460 0.000 1.174 99 D CA -1.669 52.271 54.000 -0.100 0.000 0.883 99 D CB 1.740 42.558 40.800 0.031 0.000 1.149 99 D HN 0.245 nan 8.370 nan 0.000 0.488 100 P HA -0.127 nan 4.420 nan 0.000 0.228 100 P C 0.927 177.893 177.300 -0.557 0.000 1.151 100 P CA 0.658 63.251 63.100 -0.844 0.000 0.770 100 P CB 0.277 31.620 31.700 -0.594 0.000 0.786 101 E N 0.854 120.858 120.200 -0.326 0.000 2.204 101 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 101 E C 1.524 178.012 176.600 -0.187 0.000 0.990 101 E CA 1.476 57.771 56.400 -0.176 0.000 0.821 101 E CB -1.111 28.540 29.700 -0.083 0.000 0.750 101 E HN 0.251 nan 8.360 nan 0.000 0.477 102 N N -0.952 117.571 118.700 -0.295 0.000 2.223 102 N HA -0.129 4.610 4.740 -0.001 0.000 0.185 102 N C 1.089 176.496 175.510 -0.172 0.000 1.016 102 N CA 1.320 54.231 53.050 -0.233 0.000 0.863 102 N CB -0.204 38.106 38.487 -0.296 0.000 0.983 102 N HN 0.164 nan 8.380 nan 0.000 0.429 103 F N 0.881 120.783 119.950 -0.079 0.000 2.186 103 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 103 F C 2.248 178.004 175.800 -0.073 0.000 1.090 103 F CA 0.767 58.711 58.000 -0.093 0.000 1.307 103 F CB -0.611 38.307 39.000 -0.138 0.000 1.019 103 F HN -0.097 nan 8.300 nan 0.000 0.489 104 R N 0.244 120.782 120.500 0.063 0.000 2.066 104 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 104 R C 2.292 178.581 176.300 -0.018 0.000 1.131 104 R CA 1.027 57.138 56.100 0.018 0.000 0.955 104 R CB -0.701 29.590 30.300 -0.014 0.000 0.851 104 R HN 0.257 nan 8.270 nan 0.000 0.432 105 L N 0.117 121.292 121.223 -0.081 0.000 2.017 105 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 105 L C 2.306 179.156 176.870 -0.034 0.000 1.073 105 L CA 0.952 55.692 54.840 -0.168 0.000 0.745 105 L CB -0.552 41.291 42.059 -0.359 0.000 0.894 105 L HN 0.214 nan 8.230 nan 0.000 0.432 106 L N 0.402 121.633 121.223 0.013 0.000 2.042 106 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 106 L C 2.362 179.242 176.870 0.016 0.000 1.076 106 L CA 2.089 56.954 54.840 0.041 0.000 0.749 106 L CB -1.000 41.105 42.059 0.076 0.000 0.893 106 L HN 0.152 nan 8.230 nan 0.000 0.432 107 G N -0.776 108.040 108.800 0.026 0.000 2.440 107 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.218 107 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.218 107 G C 1.448 176.377 174.900 0.048 0.000 1.154 107 G CA 0.918 46.036 45.100 0.030 0.000 0.767 107 G HN 0.452 nan 8.290 nan 0.000 0.552 108 N N 0.226 118.958 118.700 0.054 0.000 2.142 108 N HA -0.077 4.662 4.740 -0.001 0.000 0.186 108 N C 2.360 177.917 175.510 0.078 0.000 1.023 108 N CA 1.025 54.121 53.050 0.077 0.000 0.852 108 N CB -0.524 38.010 38.487 0.079 0.000 0.998 108 N HN 0.191 nan 8.380 nan 0.000 0.424 109 V N 1.404 121.366 119.914 0.080 0.000 2.343 109 V HA -0.168 3.952 4.120 -0.001 0.000 0.247 109 V C 2.362 178.456 176.094 0.001 0.000 1.051 109 V CA 0.986 63.322 62.300 0.059 0.000 1.036 109 V CB -0.553 31.319 31.823 0.082 0.000 0.654 109 V HN 0.201 nan 8.190 nan 0.000 0.451 110 L N 0.051 121.264 121.223 -0.018 0.000 2.042 110 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 110 L C 2.353 179.183 176.870 -0.065 0.000 1.076 110 L CA 1.886 56.690 54.840 -0.061 0.000 0.749 110 L CB -0.536 41.451 42.059 -0.120 0.000 0.893 110 L HN 0.125 nan 8.230 nan 0.000 0.432 111 V N -1.218 118.694 119.914 -0.003 0.000 2.343 111 V HA -0.361 3.759 4.120 -0.001 0.000 0.247 111 V C 2.650 178.673 176.094 -0.120 0.000 1.051 111 V CA 1.872 64.177 62.300 0.008 0.000 1.036 111 V CB -0.771 31.167 31.823 0.191 0.000 0.654 111 V HN 0.660 nan 8.190 nan 0.000 0.451 112 C N -0.712 118.564 119.300 -0.040 0.000 2.413 112 C HA -0.139 4.321 4.460 -0.001 0.000 0.276 112 C C 2.751 177.686 174.990 -0.091 0.000 1.236 112 C CA 1.089 60.079 59.018 -0.046 0.000 1.735 112 C CB -0.874 26.853 27.740 -0.021 0.000 2.031 112 C HN 0.448 nan 8.230 nan 0.000 0.474 113 V N 0.848 120.705 119.914 -0.095 0.000 2.295 113 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 113 V C 2.314 178.326 176.094 -0.136 0.000 1.049 113 V CA 1.915 64.174 62.300 -0.069 0.000 1.024 113 V CB -0.609 31.172 31.823 -0.071 0.000 0.648 113 V HN 0.552 nan 8.190 nan 0.000 0.447 114 L N 0.023 121.069 121.223 -0.295 0.000 2.046 114 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 114 L C 2.747 179.306 176.870 -0.518 0.000 1.077 114 L CA 1.635 56.233 54.840 -0.404 0.000 0.747 114 L CB -0.866 40.770 42.059 -0.705 0.000 0.896 114 L HN 0.358 nan 8.230 nan 0.000 0.432 115 A N -1.030 121.339 122.820 -0.752 0.000 1.902 115 A HA -0.283 4.036 4.320 -0.001 0.000 0.217 115 A C 2.262 179.824 177.584 -0.036 0.000 1.181 115 A CA 1.760 53.605 52.037 -0.320 0.000 0.623 115 A CB -1.005 17.960 19.000 -0.058 0.000 0.818 115 A HN 0.536 nan 8.150 nan 0.000 0.443 116 H N -1.936 117.050 119.070 -0.141 0.000 2.321 116 H HA -0.235 4.321 4.556 -0.000 0.000 0.300 116 H C 2.164 177.402 175.328 -0.149 0.000 1.087 116 H CA 2.146 58.128 56.048 -0.109 0.000 1.319 116 H CB -0.134 29.565 29.762 -0.105 0.000 1.379 116 H HN 0.763 nan 8.280 nan 0.000 0.501 117 H N -0.825 118.025 119.070 -0.366 0.000 2.333 117 H HA -0.097 4.458 4.556 -0.002 0.000 0.302 117 H C 1.550 176.470 175.328 -0.680 0.000 1.075 117 H CA 2.071 57.743 56.048 -0.627 0.000 1.348 117 H CB -0.052 29.245 29.762 -0.774 0.000 1.393 117 H HN 0.232 nan 8.280 nan 0.000 0.509 118 F N 0.075 120.032 119.950 0.010 0.000 2.754 118 F HA 0.217 4.742 4.527 -0.003 0.000 0.297 118 F C 1.971 177.788 175.800 0.028 0.000 1.122 118 F CA 0.600 58.627 58.000 0.046 0.000 1.400 118 F CB -0.105 38.967 39.000 0.119 0.000 1.117 118 F HN 0.475 nan 8.300 nan 0.000 0.587 119 G N 1.753 110.627 108.800 0.123 0.000 2.596 119 G HA2 -0.487 3.472 3.960 -0.001 0.000 0.295 119 G HA3 -0.487 3.472 3.960 -0.001 0.000 0.295 119 G C 1.270 176.281 174.900 0.185 0.000 1.240 119 G CA 0.745 45.911 45.100 0.110 0.000 0.985 119 G HN 0.473 nan 8.290 nan 0.000 0.555 120 K N 0.843 121.322 120.400 0.132 0.000 2.281 120 K HA -0.022 4.298 4.320 -0.001 0.000 0.203 120 K C 1.969 178.653 176.600 0.139 0.000 1.046 120 K CA 2.388 58.748 56.287 0.120 0.000 0.938 120 K CB -0.219 32.327 32.500 0.077 0.000 0.737 120 K HN 0.679 nan 8.250 nan 0.000 0.458 121 E N 0.014 120.322 120.200 0.179 0.000 2.274 121 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 121 E C 0.032 176.748 176.600 0.193 0.000 0.996 121 E CA 0.342 56.840 56.400 0.164 0.000 0.840 121 E CB -0.085 29.721 29.700 0.177 0.000 0.772 121 E HN 0.303 nan 8.360 nan 0.000 0.491 122 F N 3.309 123.319 119.950 0.100 0.000 2.640 122 F HA 0.035 4.559 4.527 -0.005 0.000 0.354 122 F C 0.611 176.456 175.800 0.074 0.000 1.213 122 F CA -0.407 57.644 58.000 0.084 0.000 1.314 122 F CB -0.441 38.631 39.000 0.121 0.000 1.679 122 F HN -0.217 nan 8.300 nan 0.000 0.622 123 T N 1.305 115.809 114.554 -0.084 0.000 2.813 123 T HA 0.204 4.553 4.350 -0.001 0.000 0.297 123 T C -1.503 173.092 174.700 -0.175 0.000 1.036 123 T CA -1.418 60.635 62.100 -0.078 0.000 1.044 123 T CB 1.133 69.978 68.868 -0.038 0.000 0.993 123 T HN 0.155 nan 8.240 nan 0.000 0.535 124 P HA -0.073 nan 4.420 nan 0.000 0.215 124 P C -1.450 175.788 177.300 -0.104 0.000 1.163 124 P CA 1.523 64.576 63.100 -0.077 0.000 0.894 124 P CB -1.121 30.564 31.700 -0.025 0.000 0.791 125 P HA -0.094 nan 4.420 nan 0.000 0.217 125 P C 1.559 178.800 177.300 -0.099 0.000 1.150 125 P CA 1.030 64.087 63.100 -0.071 0.000 0.832 125 P CB -0.439 31.233 31.700 -0.046 0.000 0.787 126 V N 0.048 119.865 119.914 -0.163 0.000 2.358 126 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 126 V C 2.748 178.681 176.094 -0.268 0.000 1.047 126 V CA 1.864 64.058 62.300 -0.178 0.000 1.035 126 V CB -1.233 30.464 31.823 -0.211 0.000 0.658 126 V HN 0.189 nan 8.190 nan 0.000 0.452 127 Q N 0.230 119.699 119.800 -0.553 0.000 2.061 127 Q HA -0.245 4.094 4.340 -0.001 0.000 0.204 127 Q C 2.269 178.254 176.000 -0.024 0.000 0.984 127 Q CA 2.206 57.758 55.803 -0.418 0.000 0.846 127 Q CB -0.322 28.256 28.738 -0.268 0.000 0.902 127 Q HN 0.604 nan 8.270 nan 0.000 0.421 128 A N 0.857 123.649 122.820 -0.047 0.000 1.917 128 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 128 A C 2.291 179.882 177.584 0.011 0.000 1.182 128 A CA 1.975 54.011 52.037 -0.001 0.000 0.633 128 A CB -1.038 17.952 19.000 -0.017 0.000 0.819 128 A HN 0.603 nan 8.150 nan 0.000 0.448 129 A N -1.832 120.984 122.820 -0.006 0.000 1.898 129 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 129 A C 2.088 179.635 177.584 -0.061 0.000 1.181 129 A CA 1.478 53.485 52.037 -0.049 0.000 0.620 129 A CB -0.749 18.202 19.000 -0.082 0.000 0.819 129 A HN 0.571 nan 8.150 nan 0.000 0.442 130 Y N 0.197 120.525 120.300 0.047 0.000 2.293 130 Y HA -0.175 4.372 4.550 -0.004 0.000 0.291 130 Y C 2.795 178.764 175.900 0.115 0.000 1.137 130 Y CA 1.635 59.817 58.100 0.137 0.000 1.202 130 Y CB 0.016 38.652 38.460 0.294 0.000 0.990 130 Y HN 0.314 nan 8.280 nan 0.000 0.537 131 Q N 0.429 120.353 119.800 0.207 0.000 2.119 131 Q HA -0.174 4.165 4.340 -0.001 0.000 0.201 131 Q C 1.999 178.024 176.000 0.041 0.000 0.972 131 Q CA 1.285 57.165 55.803 0.127 0.000 0.847 131 Q CB -0.231 28.562 28.738 0.091 0.000 0.903 131 Q HN 0.515 nan 8.270 nan 0.000 0.433 132 K N 0.038 120.436 120.400 -0.003 0.000 2.057 132 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 132 K C 2.224 178.747 176.600 -0.128 0.000 1.049 132 K CA 1.206 57.439 56.287 -0.089 0.000 0.931 132 K CB -0.088 32.374 32.500 -0.064 0.000 0.714 132 K HN 0.002 nan 8.250 nan 0.000 0.440 133 V N 1.058 120.933 119.914 -0.065 0.000 2.261 133 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 133 V C 2.302 178.400 176.094 0.007 0.000 1.047 133 V CA 1.472 63.735 62.300 -0.062 0.000 1.015 133 V CB -0.368 31.387 31.823 -0.114 0.000 0.642 133 V HN 0.093 nan 8.190 nan 0.000 0.446 134 V N 0.059 120.043 119.914 0.118 0.000 2.332 134 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 134 V C 2.675 178.796 176.094 0.045 0.000 1.055 134 V CA 2.174 64.572 62.300 0.164 0.000 1.038 134 V CB -0.809 31.135 31.823 0.201 0.000 0.651 134 V HN 0.571 nan 8.190 nan 0.000 0.450 135 A N -0.123 122.685 122.820 -0.021 0.000 1.902 135 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 135 A C 2.389 179.898 177.584 -0.124 0.000 1.181 135 A CA 1.898 53.892 52.037 -0.072 0.000 0.623 135 A CB -1.194 17.737 19.000 -0.115 0.000 0.818 135 A HN 0.546 nan 8.150 nan 0.000 0.443 136 G N -0.531 108.149 108.800 -0.200 0.000 2.421 136 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.216 136 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.216 136 G C 1.517 176.369 174.900 -0.080 0.000 1.171 136 G CA 1.296 46.302 45.100 -0.156 0.000 0.775 136 G HN 0.317 nan 8.290 nan 0.000 0.543 137 V N 1.547 121.386 119.914 -0.124 0.000 2.307 137 V HA -0.107 4.013 4.120 -0.001 0.000 0.245 137 V C 3.331 179.237 176.094 -0.313 0.000 1.045 137 V CA 2.005 64.134 62.300 -0.286 0.000 1.024 137 V CB -0.871 30.783 31.823 -0.282 0.000 0.651 137 V HN 0.475 nan 8.190 nan 0.000 0.449 138 A N 0.045 122.775 122.820 -0.150 0.000 1.902 138 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 138 A C 2.116 179.672 177.584 -0.046 0.000 1.181 138 A CA 2.056 54.049 52.037 -0.073 0.000 0.623 138 A CB -0.731 18.305 19.000 0.059 0.000 0.818 138 A HN 0.640 nan 8.150 nan 0.000 0.443 139 N N 0.053 118.733 118.700 -0.034 0.000 2.142 139 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 139 N C 2.033 177.565 175.510 0.038 0.000 1.023 139 N CA 1.178 54.241 53.050 0.022 0.000 0.852 139 N CB -0.230 38.275 38.487 0.030 0.000 0.998 139 N HN 0.492 nan 8.380 nan 0.000 0.424 140 A N 1.570 124.373 122.820 -0.029 0.000 1.902 140 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 140 A C 2.236 179.826 177.584 0.010 0.000 1.181 140 A CA 1.024 53.065 52.037 0.006 0.000 0.623 140 A CB -0.708 18.317 19.000 0.042 0.000 0.818 140 A HN 0.186 nan 8.150 nan 0.000 0.443 141 L N -1.163 119.932 121.223 -0.214 0.000 2.291 141 L HA -0.086 4.253 4.340 -0.001 0.000 0.214 141 L C 2.759 179.676 176.870 0.079 0.000 1.120 141 L CA 0.785 55.447 54.840 -0.298 0.000 0.799 141 L CB -0.199 41.197 42.059 -1.105 0.000 0.925 141 L HN 0.444 nan 8.230 nan 0.000 0.446 142 A N -2.030 120.876 122.820 0.143 0.000 2.132 142 A HA -0.135 4.184 4.320 -0.001 0.000 0.213 142 A C 2.083 179.860 177.584 0.321 0.000 1.154 142 A CA 0.231 52.367 52.037 0.166 0.000 0.753 142 A CB -0.670 18.348 19.000 0.031 0.000 0.826 142 A HN 0.409 nan 8.150 nan 0.000 0.469 143 H N 0.610 119.792 119.070 0.187 0.000 2.353 143 H HA -0.100 4.453 4.556 -0.004 0.000 0.298 143 H C 0.534 175.978 175.328 0.193 0.000 1.103 143 H CA 1.600 57.742 56.048 0.157 0.000 1.293 143 H CB 0.255 30.079 29.762 0.103 0.000 1.372 143 H HN 0.190 nan 8.280 nan 0.000 0.501 144 K N 0.603 121.114 120.400 0.186 0.000 2.446 144 K HA 0.025 4.344 4.320 -0.001 0.000 0.203 144 K C -0.571 176.106 176.600 0.129 0.000 1.027 144 K CA -0.206 56.117 56.287 0.060 0.000 1.166 144 K CB -0.429 32.098 32.500 0.044 0.000 0.869 144 K HN 0.228 nan 8.250 nan 0.000 0.504 145 Y N 1.641 122.008 120.300 0.111 0.000 2.397 145 Y HA 0.046 4.603 4.550 0.012 0.000 0.335 145 Y C 1.164 177.206 175.900 0.235 0.000 1.213 145 Y CA 0.253 58.471 58.100 0.195 0.000 1.391 145 Y CB 0.521 39.062 38.460 0.135 0.000 1.293 145 Y HN 0.324 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.130 119.070 0.099 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496