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 2zpx_1_B DATA FIRST_RESID 8 DATA SEQUENCE PSDMPVAHVV ANPQAEGQLQ WLNRRANALL ANGVELRDNQ LVVPSEGLYL DATA SEQUENCE IYSQVLFSGQ GcPSTHVLLT HTISRITPAI NRPVNLLSAI RSPcQXXXXX DATA SEQUENCE XXXANPWYEP IYLGGVFQLE PGDRLSAEIN RPDYLDFAES GQVYFGIIAL 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.295 177.300 -0.009 0.000 1.155 8 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 8 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 9 S N -0.688 115.007 115.700 -0.009 0.000 2.627 9 S HA 0.416 5.042 4.470 0.260 0.000 0.268 9 S C -1.208 173.386 174.600 -0.011 0.000 1.130 9 S CA -0.457 57.736 58.200 -0.011 0.000 0.819 9 S CB 1.688 64.880 63.200 -0.013 0.000 1.100 9 S HN 0.621 nan 8.310 nan 0.000 0.465 10 D N 0.035 120.427 120.400 -0.014 0.000 2.510 10 D HA 0.279 5.075 4.640 0.260 0.000 0.234 10 D C -0.184 176.105 176.300 -0.018 0.000 1.178 10 D CA 0.265 54.258 54.000 -0.013 0.000 0.816 10 D CB 0.409 41.202 40.800 -0.012 0.000 1.143 10 D HN 0.291 nan 8.370 nan 0.000 0.526 11 M N 1.136 120.719 119.600 -0.029 0.000 2.247 11 M HA 0.336 4.972 4.480 0.260 0.000 0.326 11 M C -2.131 174.148 176.300 -0.035 0.000 1.134 11 M CA -1.883 53.388 55.300 -0.047 0.000 1.136 11 M CB -0.053 32.500 32.600 -0.078 0.000 1.454 11 M HN -0.262 nan 8.290 nan 0.000 0.467 12 P HA 0.203 nan 4.420 nan 0.000 0.269 12 P C -0.929 176.377 177.300 0.009 0.000 1.209 12 P CA -0.177 62.932 63.100 0.015 0.000 0.776 12 P CB 0.677 32.430 31.700 0.089 0.000 0.876 13 V N 1.192 121.120 119.914 0.024 0.000 3.167 13 V HA 0.802 5.078 4.120 0.260 0.000 0.293 13 V C -1.990 174.103 176.094 -0.001 0.000 1.379 13 V CA -0.578 61.733 62.300 0.018 0.000 1.019 13 V CB 1.927 33.762 31.823 0.019 0.000 1.115 13 V HN 0.705 nan 8.190 nan 0.000 0.442 14 A N 3.414 126.216 122.820 -0.030 0.000 2.547 14 A HA 0.857 5.333 4.320 0.260 0.000 0.297 14 A C -1.468 176.072 177.584 -0.072 0.000 1.056 14 A CA -0.124 51.861 52.037 -0.086 0.000 0.688 14 A CB 1.623 20.501 19.000 -0.204 0.000 1.282 14 A HN 1.863 nan 8.150 nan 0.000 0.400 15 H N 1.028 120.028 119.070 -0.117 0.000 2.643 15 H HA 0.450 5.162 4.556 0.260 0.000 0.229 15 H C -0.519 174.804 175.328 -0.009 0.000 1.410 15 H CA 0.041 56.056 56.048 -0.056 0.000 1.458 15 H CB 0.524 30.323 29.762 0.061 0.000 1.792 15 H HN 1.015 nan 8.280 nan 0.000 0.563 16 V N 1.505 121.242 119.914 -0.296 0.000 3.214 16 V HA 0.765 5.041 4.120 0.260 0.000 0.306 16 V C 0.045 176.159 176.094 0.034 0.000 1.078 16 V CA 0.149 62.404 62.300 -0.075 0.000 1.077 16 V CB 1.334 33.162 31.823 0.009 0.000 1.121 16 V HN 0.463 nan 8.190 nan 0.000 0.468 17 V N -0.739 119.344 119.914 0.282 0.000 3.160 17 V HA 1.002 5.278 4.120 0.260 0.000 0.310 17 V C 0.351 176.707 176.094 0.437 0.000 1.181 17 V CA -0.547 61.996 62.300 0.404 0.000 1.047 17 V CB 0.973 32.949 31.823 0.254 0.000 1.068 17 V HN 1.865 nan 8.190 nan 0.000 0.441 18 A N 1.555 124.560 122.820 0.308 0.000 2.387 18 A HA 0.442 4.918 4.320 0.260 0.000 0.251 18 A C 0.301 177.823 177.584 -0.104 0.000 1.113 18 A CA 0.182 52.229 52.037 0.015 0.000 0.794 18 A CB -0.154 18.909 19.000 0.105 0.000 1.069 18 A HN 1.181 nan 8.150 nan 0.000 0.506 19 N N -0.308 118.183 118.700 -0.349 0.000 2.483 19 N HA 0.347 5.243 4.740 0.260 0.000 0.267 19 N C -2.460 172.520 175.510 -0.884 0.000 0.998 19 N CA -1.931 50.869 53.050 -0.416 0.000 0.918 19 N CB 1.796 40.104 38.487 -0.298 0.000 1.215 19 N HN 0.051 nan 8.380 nan 0.000 0.500 20 P HA -0.109 nan 4.420 nan 0.000 0.215 20 P C 0.868 177.852 177.300 -0.526 0.000 1.157 20 P CA 1.316 63.959 63.100 -0.762 0.000 0.868 20 P CB 0.453 32.025 31.700 -0.214 0.000 0.788 21 Q N -0.754 118.865 119.800 -0.302 0.000 2.436 21 Q HA 0.073 4.569 4.340 0.260 0.000 0.209 21 Q C 1.532 177.433 176.000 -0.166 0.000 0.965 21 Q CA 0.804 56.508 55.803 -0.165 0.000 0.910 21 Q CB -1.081 27.594 28.738 -0.106 0.000 0.980 21 Q HN 0.197 nan 8.270 nan 0.000 0.491 22 A N 1.460 124.115 122.820 -0.275 0.000 2.416 22 A HA -0.027 4.449 4.320 0.260 0.000 0.252 22 A C 0.595 178.122 177.584 -0.094 0.000 1.353 22 A CA -0.219 51.704 52.037 -0.190 0.000 0.996 22 A CB -0.486 18.374 19.000 -0.233 0.000 0.961 22 A HN 0.077 nan 8.150 nan 0.000 0.523 23 E N 0.569 120.756 120.200 -0.021 0.000 2.395 23 E HA 0.074 4.580 4.350 0.260 0.000 0.237 23 E C 0.997 177.648 176.600 0.084 0.000 1.254 23 E CA 1.103 57.594 56.400 0.152 0.000 0.965 23 E CB -0.622 29.149 29.700 0.119 0.000 1.068 23 E HN 0.627 nan 8.360 nan 0.000 0.471 24 G N 3.836 112.695 108.800 0.098 0.000 4.203 24 G HA2 -0.112 4.004 3.960 0.260 0.000 0.197 24 G HA3 -0.112 4.004 3.960 0.260 0.000 0.197 24 G C 0.112 175.019 174.900 0.011 0.000 1.112 24 G CA -0.467 44.649 45.100 0.026 0.000 0.856 24 G HN 0.398 nan 8.290 nan 0.000 0.317 25 Q N -0.412 119.388 119.800 0.001 0.000 2.572 25 Q HA 0.586 5.082 4.340 0.260 0.000 0.284 25 Q C -1.019 174.945 176.000 -0.060 0.000 1.091 25 Q CA -0.705 55.076 55.803 -0.038 0.000 0.840 25 Q CB 2.268 30.967 28.738 -0.065 0.000 1.433 25 Q HN 0.318 nan 8.270 nan 0.000 0.471 26 L N 2.062 123.192 121.223 -0.155 0.000 2.288 26 L HA 0.297 4.793 4.340 0.260 0.000 0.283 26 L C -0.494 176.073 176.870 -0.504 0.000 1.072 26 L CA 0.032 54.671 54.840 -0.334 0.000 0.862 26 L CB 0.434 42.247 42.059 -0.409 0.000 1.245 26 L HN 0.488 nan 8.230 nan 0.000 0.432 27 Q N 4.056 123.593 119.800 -0.437 0.000 2.307 27 Q HA 0.272 4.768 4.340 0.260 0.000 0.262 27 Q C -1.591 174.212 176.000 -0.329 0.000 0.961 27 Q CA -0.658 54.935 55.803 -0.349 0.000 0.882 27 Q CB 1.243 29.870 28.738 -0.185 0.000 1.264 27 Q HN 0.547 nan 8.270 nan 0.000 0.446 28 W N 4.860 126.170 121.300 0.016 0.000 2.316 28 W HA 0.464 5.269 4.660 0.241 0.000 0.311 28 W C -0.587 175.944 176.519 0.020 0.000 1.217 28 W CA -0.640 56.729 57.345 0.041 0.000 1.199 28 W CB 0.702 30.223 29.460 0.101 0.000 1.202 28 W HN 0.390 nan 8.180 nan 0.000 0.528 29 L N 2.487 123.874 121.223 0.273 0.000 2.341 29 L HA 0.408 4.904 4.340 0.260 0.000 0.267 29 L C 0.660 177.610 176.870 0.133 0.000 1.009 29 L CA -0.842 54.085 54.840 0.145 0.000 0.819 29 L CB 1.868 43.974 42.059 0.078 0.000 1.323 29 L HN 0.642 nan 8.230 nan 0.000 0.425 30 N N -0.609 118.145 118.700 0.089 0.000 2.197 30 N HA 0.150 5.046 4.740 0.260 0.000 0.228 30 N C -0.040 175.505 175.510 0.057 0.000 1.212 30 N CA -0.712 52.380 53.050 0.069 0.000 0.883 30 N CB 0.642 39.159 38.487 0.050 0.000 1.107 30 N HN 0.407 nan 8.380 nan 0.000 0.519 31 R N 1.610 122.142 120.500 0.052 0.000 2.774 31 R HA 0.214 4.710 4.340 0.260 0.000 0.269 31 R C 1.057 177.387 176.300 0.050 0.000 1.068 31 R CA -0.245 55.880 56.100 0.041 0.000 1.180 31 R CB 0.669 30.988 30.300 0.032 0.000 1.077 31 R HN 0.293 nan 8.270 nan 0.000 0.513 32 R N 0.532 121.057 120.500 0.040 0.000 1.361 32 R HA 0.006 4.502 4.340 0.260 0.000 0.057 32 R C 0.327 176.654 176.300 0.045 0.000 0.432 32 R CA 0.739 56.864 56.100 0.041 0.000 2.096 32 R CB -0.340 29.977 30.300 0.029 0.000 0.463 32 R HN 0.628 nan 8.270 nan 0.000 0.776 33 A N 1.507 124.346 122.820 0.033 0.000 2.276 33 A HA 0.264 4.740 4.320 0.260 0.000 0.300 33 A C -0.032 177.572 177.584 0.033 0.000 1.235 33 A CA -0.284 51.774 52.037 0.035 0.000 0.867 33 A CB -0.359 18.658 19.000 0.028 0.000 1.137 33 A HN 0.878 nan 8.150 nan 0.000 0.527 34 N N 0.509 119.240 118.700 0.052 0.000 1.856 34 N HA 0.302 5.198 4.740 0.260 0.000 0.223 34 N C -0.118 175.451 175.510 0.098 0.000 1.438 34 N CA 0.261 53.338 53.050 0.045 0.000 0.693 34 N CB 0.275 38.766 38.487 0.007 0.000 1.051 34 N HN 0.676 nan 8.380 nan 0.000 0.563 35 A N 0.711 123.613 122.820 0.137 0.000 2.288 35 A HA 0.911 5.387 4.320 0.260 0.000 0.328 35 A C -0.783 176.882 177.584 0.135 0.000 1.123 35 A CA -0.626 51.545 52.037 0.223 0.000 0.861 35 A CB 0.935 20.054 19.000 0.200 0.000 1.272 35 A HN 0.180 nan 8.150 nan 0.000 0.490 36 L N -0.954 120.358 121.223 0.149 0.000 2.277 36 L HA 0.842 5.337 4.340 0.260 0.000 0.254 36 L C -1.264 175.633 176.870 0.044 0.000 1.044 36 L CA -0.946 53.943 54.840 0.082 0.000 0.842 36 L CB 2.034 44.141 42.059 0.080 0.000 1.422 36 L HN 0.617 nan 8.230 nan 0.000 0.422 37 L N 1.289 122.525 121.223 0.023 0.000 3.566 37 L HA 0.654 5.150 4.340 0.260 0.000 0.216 37 L C -1.271 175.603 176.870 0.006 0.000 1.010 37 L CA 0.345 55.186 54.840 0.001 0.000 1.341 37 L CB 0.384 42.445 42.059 0.003 0.000 1.688 37 L HN 0.860 nan 8.230 nan 0.000 0.708 38 A N 1.962 124.786 122.820 0.007 0.000 2.529 38 A HA 0.805 5.281 4.320 0.260 0.000 0.296 38 A C -0.247 177.343 177.584 0.011 0.000 1.205 38 A CA -0.073 51.969 52.037 0.009 0.000 0.671 38 A CB 1.003 20.009 19.000 0.010 0.000 1.301 38 A HN 0.631 nan 8.150 nan 0.000 0.450 39 N N -0.753 117.953 118.700 0.011 0.000 2.756 39 N HA -0.185 4.711 4.740 0.260 0.000 0.248 39 N C 0.939 176.462 175.510 0.021 0.000 1.062 39 N CA 2.434 55.491 53.050 0.012 0.000 0.696 39 N CB -1.326 37.165 38.487 0.008 0.000 0.946 39 N HN 2.358 nan 8.380 nan 0.000 0.548 40 G N -2.466 106.346 108.800 0.019 0.000 2.420 40 G HA2 -0.345 3.771 3.960 0.260 0.000 0.221 40 G HA3 -0.345 3.771 3.960 0.260 0.000 0.221 40 G C 0.064 174.976 174.900 0.020 0.000 1.117 40 G CA 0.080 45.194 45.100 0.023 0.000 0.657 40 G HN 0.532 nan 8.290 nan 0.000 0.512 41 V N 2.053 121.981 119.914 0.023 0.000 2.599 41 V HA 0.472 4.747 4.120 0.260 0.000 0.300 41 V C 0.563 176.652 176.094 -0.008 0.000 1.034 41 V CA 0.737 63.039 62.300 0.004 0.000 1.115 41 V CB 1.287 33.109 31.823 -0.001 0.000 0.934 41 V HN 0.515 nan 8.190 nan 0.000 0.485 42 E N 2.394 122.584 120.200 -0.016 0.000 2.392 42 E HA 0.559 5.065 4.350 0.260 0.000 0.269 42 E C -1.491 175.104 176.600 -0.009 0.000 0.924 42 E CA -1.118 55.277 56.400 -0.008 0.000 0.784 42 E CB 2.560 32.261 29.700 0.001 0.000 1.292 42 E HN 0.476 nan 8.360 nan 0.000 0.447 43 L N 2.460 123.689 121.223 0.010 0.000 2.277 43 L HA 0.420 4.916 4.340 0.260 0.000 0.284 43 L C -1.153 175.743 176.870 0.043 0.000 1.028 43 L CA -0.009 54.851 54.840 0.032 0.000 0.835 43 L CB 0.426 42.517 42.059 0.053 0.000 1.215 43 L HN 0.386 nan 8.230 nan 0.000 0.425 44 R N 4.318 124.844 120.500 0.043 0.000 2.561 44 R HA 0.410 4.906 4.340 0.260 0.000 0.297 44 R C -0.891 175.439 176.300 0.050 0.000 0.969 44 R CA -0.760 55.363 56.100 0.039 0.000 0.879 44 R CB 1.464 31.778 30.300 0.022 0.000 1.178 44 R HN 0.637 nan 8.270 nan 0.000 0.445 45 D N 2.069 122.497 120.400 0.048 0.000 2.746 45 D HA -0.201 4.595 4.640 0.260 0.000 0.236 45 D C -0.392 175.955 176.300 0.078 0.000 1.129 45 D CA 1.022 55.051 54.000 0.048 0.000 0.691 45 D CB -0.816 40.005 40.800 0.034 0.000 1.077 45 D HN 0.844 nan 8.370 nan 0.000 0.432 46 N N -0.134 118.633 118.700 0.112 0.000 2.735 46 N HA -0.258 4.638 4.740 0.260 0.000 0.248 46 N C -0.989 174.687 175.510 0.276 0.000 1.083 46 N CA 1.695 54.867 53.050 0.204 0.000 0.703 46 N CB -0.387 38.183 38.487 0.138 0.000 1.005 46 N HN 0.640 nan 8.380 nan 0.000 0.550 47 Q N -0.529 119.383 119.800 0.187 0.000 2.416 47 Q HA 0.504 5.000 4.340 0.260 0.000 0.281 47 Q C -0.596 175.460 176.000 0.094 0.000 1.067 47 Q CA -0.915 54.985 55.803 0.162 0.000 0.809 47 Q CB 1.557 30.352 28.738 0.094 0.000 1.418 47 Q HN 0.152 nan 8.270 nan 0.000 0.411 48 L N 1.207 122.471 121.223 0.069 0.000 2.350 48 L HA 0.535 5.030 4.340 0.260 0.000 0.275 48 L C -0.586 176.247 176.870 -0.061 0.000 1.099 48 L CA -0.854 53.954 54.840 -0.052 0.000 0.808 48 L CB 1.111 43.045 42.059 -0.208 0.000 1.149 48 L HN 0.289 nan 8.230 nan 0.000 0.442 49 V N 3.319 123.193 119.914 -0.066 0.000 2.444 49 V HA 0.267 4.543 4.120 0.260 0.000 0.294 49 V C 0.076 176.121 176.094 -0.083 0.000 1.022 49 V CA -0.871 61.388 62.300 -0.068 0.000 0.850 49 V CB 1.883 33.685 31.823 -0.035 0.000 0.992 49 V HN 0.529 nan 8.190 nan 0.000 0.426 50 V N 4.008 123.840 119.914 -0.137 0.000 2.811 50 V HA 0.386 4.662 4.120 0.260 0.000 0.302 50 V C -1.913 174.157 176.094 -0.040 0.000 1.063 50 V CA -0.698 61.511 62.300 -0.152 0.000 1.088 50 V CB 0.897 32.479 31.823 -0.402 0.000 0.982 50 V HN 0.652 nan 8.190 nan 0.000 0.485 51 P HA 0.112 nan 4.420 nan 0.000 0.209 51 P C 0.537 177.879 177.300 0.070 0.000 1.196 51 P CA 0.897 64.032 63.100 0.058 0.000 0.906 51 P CB 0.077 31.824 31.700 0.077 0.000 0.754 52 S N -1.046 114.731 115.700 0.128 0.000 2.745 52 S HA 0.340 4.966 4.470 0.260 0.000 0.292 52 S C -0.085 174.613 174.600 0.163 0.000 1.133 52 S CA -0.771 57.498 58.200 0.114 0.000 0.998 52 S CB 0.836 64.089 63.200 0.089 0.000 1.087 52 S HN 0.053 nan 8.310 nan 0.000 0.551 53 E N -0.362 119.909 120.200 0.117 0.000 2.354 53 E HA 0.523 5.028 4.350 0.260 0.000 0.269 53 E C 0.196 176.894 176.600 0.164 0.000 1.036 53 E CA -0.035 56.440 56.400 0.126 0.000 0.876 53 E CB 0.252 29.996 29.700 0.073 0.000 1.009 53 E HN 0.983 nan 8.360 nan 0.000 0.416 54 G N 2.493 111.426 108.800 0.220 0.000 2.327 54 G HA2 0.125 4.241 3.960 0.260 0.000 0.291 54 G HA3 0.125 4.241 3.960 0.260 0.000 0.291 54 G C -1.523 173.532 174.900 0.258 0.000 1.290 54 G CA -1.005 44.201 45.100 0.176 0.000 0.857 54 G HN 0.496 nan 8.290 nan 0.000 0.520 55 L N 0.311 121.612 121.223 0.129 0.000 2.312 55 L HA 0.638 5.134 4.340 0.260 0.000 0.281 55 L C -0.779 176.168 176.870 0.129 0.000 1.070 55 L CA -0.632 54.303 54.840 0.158 0.000 0.805 55 L CB 1.056 43.152 42.059 0.062 0.000 1.174 55 L HN 0.519 nan 8.230 nan 0.000 0.434 56 Y N 2.438 122.791 120.300 0.089 0.000 2.536 56 Y HA 0.484 5.189 4.550 0.259 0.000 0.347 56 Y C -0.460 175.519 175.900 0.132 0.000 1.000 56 Y CA -0.927 57.222 58.100 0.083 0.000 1.051 56 Y CB 2.091 40.582 38.460 0.052 0.000 1.259 56 Y HN 0.283 nan 8.280 nan 0.000 0.468 57 L N 4.232 125.609 121.223 0.257 0.000 2.287 57 L HA 0.648 5.144 4.340 0.260 0.000 0.287 57 L C -1.272 175.747 176.870 0.249 0.000 1.022 57 L CA -0.485 54.511 54.840 0.261 0.000 0.814 57 L CB 0.266 42.460 42.059 0.226 0.000 1.217 57 L HN 0.472 nan 8.230 nan 0.000 0.420 58 I N 6.581 127.298 120.570 0.245 0.000 2.433 58 I HA 0.453 4.778 4.170 0.260 0.000 0.292 58 I C -1.036 175.171 176.117 0.149 0.000 1.001 58 I CA -0.776 60.564 61.300 0.067 0.000 1.119 58 I CB 1.405 39.406 38.000 0.001 0.000 1.289 58 I HN 0.668 nan 8.210 nan 0.000 0.438 59 Y N 3.398 123.744 120.300 0.076 0.000 2.615 59 Y HA 0.858 5.560 4.550 0.253 0.000 0.341 59 Y C -0.638 175.295 175.900 0.056 0.000 1.089 59 Y CA -1.363 56.750 58.100 0.021 0.000 1.049 59 Y CB 1.826 40.366 38.460 0.134 0.000 1.296 59 Y HN 0.485 nan 8.280 nan 0.000 0.470 60 S N 1.014 116.741 115.700 0.045 0.000 2.580 60 S HA 0.402 5.028 4.470 0.260 0.000 0.281 60 S C -2.267 172.219 174.600 -0.189 0.000 1.129 60 S CA -0.684 57.550 58.200 0.057 0.000 0.862 60 S CB 1.752 65.053 63.200 0.169 0.000 1.090 60 S HN 1.041 nan 8.310 nan 0.000 0.451 61 Q N 2.141 121.686 119.800 -0.425 0.000 2.379 61 Q HA 0.752 5.248 4.340 0.260 0.000 0.278 61 Q C -1.731 174.016 176.000 -0.422 0.000 1.068 61 Q CA -0.822 54.737 55.803 -0.407 0.000 0.816 61 Q CB 2.116 30.540 28.738 -0.523 0.000 1.387 61 Q HN 0.939 nan 8.270 nan 0.000 0.413 62 V N 0.551 120.225 119.914 -0.398 0.000 2.971 62 V HA 0.681 4.957 4.120 0.260 0.000 0.309 62 V C -1.519 174.313 176.094 -0.436 0.000 1.130 62 V CA -0.941 61.064 62.300 -0.491 0.000 0.964 62 V CB 1.959 33.297 31.823 -0.809 0.000 1.029 62 V HN 0.831 nan 8.190 nan 0.000 0.427 63 L N 3.587 124.563 121.223 -0.412 0.000 2.341 63 L HA 0.716 5.212 4.340 0.260 0.000 0.278 63 L C -1.449 175.213 176.870 -0.347 0.000 1.005 63 L CA -0.422 54.277 54.840 -0.236 0.000 0.818 63 L CB 1.764 43.805 42.059 -0.030 0.000 1.259 63 L HN 0.740 nan 8.230 nan 0.000 0.418 64 F N 2.198 122.234 119.950 0.144 0.000 2.458 64 F HA 0.544 5.135 4.527 0.107 0.000 0.330 64 F C 0.396 176.157 175.800 -0.065 0.000 1.082 64 F CA -0.380 57.712 58.000 0.153 0.000 0.995 64 F CB 2.122 41.353 39.000 0.385 0.000 1.170 64 F HN 0.275 nan 8.300 nan 0.000 0.478 65 S N 0.828 116.343 115.700 -0.307 0.000 2.540 65 S HA 0.879 5.505 4.470 0.260 0.000 0.275 65 S C -0.714 172.853 174.600 -1.722 0.000 1.123 65 S CA -0.397 57.115 58.200 -1.146 0.000 0.907 65 S CB 1.487 64.216 63.200 -0.785 0.000 1.081 65 S HN 1.040 nan 8.310 nan 0.000 0.476 66 G N 2.150 109.350 108.800 -2.666 0.000 2.696 66 G HA2 0.531 4.647 3.960 0.260 0.000 0.295 66 G HA3 0.531 4.647 3.960 0.260 0.000 0.295 66 G C -1.734 172.483 174.900 -1.138 0.000 1.398 66 G CA -0.619 43.295 45.100 -1.977 0.000 0.920 66 G HN 0.545 nan 8.290 nan 0.000 0.492 67 Q N 0.855 120.403 119.800 -0.419 0.000 2.730 67 Q HA 0.503 4.999 4.340 0.260 0.000 0.244 67 Q C 0.509 176.509 176.000 0.001 0.000 1.176 67 Q CA -0.050 55.643 55.803 -0.182 0.000 1.024 67 Q CB 0.827 29.496 28.738 -0.116 0.000 1.215 67 Q HN 1.764 nan 8.270 nan 0.000 0.542 68 G N 0.539 109.410 108.800 0.120 0.000 2.879 68 G HA2 -0.194 3.922 3.960 0.260 0.000 0.686 68 G HA3 -0.194 3.922 3.960 0.260 0.000 0.686 68 G C -0.321 174.694 174.900 0.192 0.000 1.115 68 G CA -0.966 44.227 45.100 0.156 0.000 0.770 68 G HN 0.564 nan 8.290 nan 0.000 0.601 69 c N 4.199 122.866 118.600 0.112 0.000 2.601 69 c HA 0.486 5.212 4.570 0.260 0.000 0.409 69 c C 0.656 174.763 174.090 0.030 0.000 1.293 69 c CA -0.146 56.197 56.329 0.024 0.000 2.101 69 c CB 0.709 43.162 42.510 -0.095 0.000 2.639 69 c HN 0.808 nan 8.230 nan 0.000 0.592 70 P HA -0.065 nan 4.420 nan 0.000 0.213 70 P C 1.044 178.370 177.300 0.043 0.000 1.170 70 P CA 1.765 64.893 63.100 0.046 0.000 0.893 70 P CB 0.224 31.959 31.700 0.060 0.000 0.784 71 S N -5.034 110.699 115.700 0.054 0.000 4.948 71 S HA 0.216 4.842 4.470 0.260 0.000 0.154 71 S C 1.143 175.753 174.600 0.017 0.000 1.026 71 S CA 0.670 58.924 58.200 0.091 0.000 1.308 71 S CB 0.496 63.840 63.200 0.240 0.000 1.915 71 S HN 0.176 nan 8.310 nan 0.000 0.680 72 T N 0.399 114.953 114.554 -0.000 0.000 4.643 72 T HA 0.104 4.610 4.350 0.260 0.000 0.307 72 T C -1.394 173.132 174.700 -0.289 0.000 0.936 72 T CA -0.096 61.884 62.100 -0.200 0.000 0.626 72 T CB -0.733 67.974 68.868 -0.269 0.000 0.965 72 T HN 0.464 nan 8.240 nan 0.000 0.670 73 H N 1.316 120.339 119.070 -0.078 0.000 2.638 73 H HA 0.655 5.366 4.556 0.259 0.000 0.232 73 H C -0.377 174.906 175.328 -0.075 0.000 1.756 73 H CA -0.151 55.857 56.048 -0.067 0.000 1.234 73 H CB 0.030 29.767 29.762 -0.043 0.000 1.616 73 H HN 0.126 nan 8.280 nan 0.000 0.510 74 V N 2.265 122.144 119.914 -0.058 0.000 2.588 74 V HA 0.349 4.625 4.120 0.260 0.000 0.304 74 V C -0.392 175.610 176.094 -0.153 0.000 1.042 74 V CA -0.757 61.485 62.300 -0.097 0.000 0.877 74 V CB 2.389 34.097 31.823 -0.192 0.000 0.996 74 V HN 0.397 nan 8.190 nan 0.000 0.425 75 L N 5.333 126.487 121.223 -0.115 0.000 2.409 75 L HA 0.549 5.045 4.340 0.260 0.000 0.272 75 L C -1.187 175.584 176.870 -0.165 0.000 0.980 75 L CA -0.593 54.166 54.840 -0.134 0.000 0.826 75 L CB 2.066 44.078 42.059 -0.077 0.000 1.268 75 L HN 0.317 nan 8.230 nan 0.000 0.407 76 L N 2.852 123.926 121.223 -0.249 0.000 2.295 76 L HA 0.646 5.141 4.340 0.260 0.000 0.285 76 L C 0.266 177.059 176.870 -0.129 0.000 1.035 76 L CA -0.050 54.548 54.840 -0.403 0.000 0.806 76 L CB 1.572 43.145 42.059 -0.809 0.000 1.214 76 L HN 0.683 nan 8.230 nan 0.000 0.426 77 T N -0.409 114.140 114.554 -0.009 0.000 2.912 77 T HA 0.514 5.020 4.350 0.260 0.000 0.299 77 T C -0.876 174.008 174.700 0.306 0.000 1.052 77 T CA -0.694 61.490 62.100 0.139 0.000 0.996 77 T CB 2.122 71.034 68.868 0.074 0.000 1.070 77 T HN 0.677 nan 8.240 nan 0.000 0.465 78 H N 0.920 120.082 119.070 0.154 0.000 2.679 78 H HA 0.616 5.288 4.556 0.192 0.000 0.360 78 H C -1.279 174.076 175.328 0.045 0.000 1.105 78 H CA -0.744 55.376 56.048 0.120 0.000 1.196 78 H CB 2.048 31.886 29.762 0.126 0.000 1.636 78 H HN 0.848 nan 8.280 nan 0.000 0.531 79 T N 5.577 120.022 114.554 -0.182 0.000 2.916 79 T HA 0.360 4.866 4.350 0.260 0.000 0.305 79 T C -0.428 174.077 174.700 -0.325 0.000 1.119 79 T CA -0.681 61.279 62.100 -0.233 0.000 1.008 79 T CB 1.531 70.349 68.868 -0.083 0.000 1.129 79 T HN 0.433 nan 8.240 nan 0.000 0.480 80 I N 2.391 122.792 120.570 -0.281 0.000 2.437 80 I HA 0.333 4.658 4.170 0.260 0.000 0.279 80 I C -0.016 175.979 176.117 -0.204 0.000 1.028 80 I CA -0.452 60.686 61.300 -0.269 0.000 1.142 80 I CB 1.345 39.185 38.000 -0.266 0.000 1.266 80 I HN 0.519 nan 8.210 nan 0.000 0.461 81 S N 5.792 121.397 115.700 -0.159 0.000 2.654 81 S HA 0.565 5.190 4.470 0.260 0.000 0.283 81 S C -0.096 174.429 174.600 -0.125 0.000 1.180 81 S CA -0.636 57.489 58.200 -0.124 0.000 1.021 81 S CB 2.129 65.280 63.200 -0.081 0.000 1.018 81 S HN 0.580 nan 8.310 nan 0.000 0.532 82 R N 0.787 121.217 120.500 -0.116 0.000 2.856 82 R HA 0.717 5.213 4.340 0.260 0.000 0.258 82 R C -1.506 174.753 176.300 -0.067 0.000 1.066 82 R CA -0.609 55.427 56.100 -0.107 0.000 1.045 82 R CB 0.640 30.868 30.300 -0.120 0.000 1.178 82 R HN 0.665 nan 8.270 nan 0.000 0.499 83 I N 2.634 123.168 120.570 -0.059 0.000 2.586 83 I HA 0.120 4.446 4.170 0.260 0.000 0.281 83 I C -0.306 175.789 176.117 -0.037 0.000 1.145 83 I CA -0.777 60.499 61.300 -0.040 0.000 1.073 83 I CB 2.022 40.003 38.000 -0.031 0.000 1.238 83 I HN 0.761 nan 8.210 nan 0.000 0.461 84 T N 1.956 116.492 114.554 -0.029 0.000 2.849 84 T HA 0.324 4.830 4.350 0.260 0.000 0.284 84 T C -1.931 172.759 174.700 -0.018 0.000 1.004 84 T CA -1.499 60.587 62.100 -0.024 0.000 1.021 84 T CB 1.376 70.236 68.868 -0.015 0.000 1.013 84 T HN 0.210 nan 8.240 nan 0.000 0.527 85 P HA -0.053 nan 4.420 nan 0.000 0.215 85 P C 1.598 178.894 177.300 -0.007 0.000 1.157 85 P CA 1.463 64.557 63.100 -0.011 0.000 0.868 85 P CB -0.301 31.393 31.700 -0.009 0.000 0.788 86 A N 0.154 122.971 122.820 -0.005 0.000 1.952 86 A HA -0.140 4.336 4.320 0.260 0.000 0.206 86 A C 1.078 178.660 177.584 -0.004 0.000 1.213 86 A CA 1.023 53.058 52.037 -0.003 0.000 0.690 86 A CB -1.640 17.360 19.000 -0.001 0.000 0.854 86 A HN 0.057 nan 8.150 nan 0.000 0.485 87 I N 0.991 121.559 120.570 -0.004 0.000 2.494 87 I HA -0.005 4.321 4.170 0.260 0.000 0.289 87 I C 0.404 176.517 176.117 -0.007 0.000 1.106 87 I CA 0.139 61.436 61.300 -0.004 0.000 1.369 87 I CB 0.115 38.113 38.000 -0.003 0.000 1.410 87 I HN 0.431 nan 8.210 nan 0.000 0.523 88 N N 6.366 125.062 118.700 -0.007 0.000 2.652 88 N HA 0.045 4.941 4.740 0.260 0.000 0.259 88 N C -0.306 175.198 175.510 -0.009 0.000 1.240 88 N CA -0.032 53.013 53.050 -0.008 0.000 0.951 88 N CB 0.045 38.528 38.487 -0.007 0.000 1.281 88 N HN 0.341 nan 8.380 nan 0.000 0.507 89 R N 0.291 120.785 120.500 -0.010 0.000 2.778 89 R HA 0.509 5.005 4.340 0.260 0.000 0.277 89 R C -2.360 173.930 176.300 -0.016 0.000 0.977 89 R CA -2.144 53.949 56.100 -0.011 0.000 0.950 89 R CB 0.403 30.698 30.300 -0.008 0.000 1.165 89 R HN 0.144 nan 8.270 nan 0.000 0.474 90 P HA 0.074 nan 4.420 nan 0.000 0.272 90 P C -0.834 176.450 177.300 -0.028 0.000 1.248 90 P CA -0.156 62.928 63.100 -0.027 0.000 0.799 90 P CB 0.512 32.197 31.700 -0.025 0.000 0.997 91 V N 0.516 120.406 119.914 -0.040 0.000 2.716 91 V HA 0.148 4.424 4.120 0.260 0.000 0.284 91 V C -0.551 175.511 176.094 -0.054 0.000 1.129 91 V CA -0.932 61.347 62.300 -0.035 0.000 0.926 91 V CB 1.172 32.978 31.823 -0.029 0.000 1.051 91 V HN 0.470 nan 8.190 nan 0.000 0.458 92 N N 3.822 122.499 118.700 -0.037 0.000 2.359 92 N HA 0.195 5.091 4.740 0.260 0.000 0.261 92 N C 0.526 176.010 175.510 -0.044 0.000 1.267 92 N CA 0.438 53.461 53.050 -0.044 0.000 0.864 92 N CB 1.874 40.351 38.487 -0.017 0.000 1.063 92 N HN 0.652 nan 8.380 nan 0.000 0.474 93 L N 1.781 122.940 121.223 -0.107 0.000 2.624 93 L HA 0.316 4.812 4.340 0.260 0.000 0.222 93 L C 0.058 176.919 176.870 -0.014 0.000 1.046 93 L CA 0.478 55.224 54.840 -0.158 0.000 0.872 93 L CB 0.316 42.017 42.059 -0.596 0.000 1.190 93 L HN 0.294 nan 8.230 nan 0.000 0.487 94 L N -0.512 120.666 121.223 -0.075 0.000 2.516 94 L HA 0.486 4.982 4.340 0.260 0.000 0.267 94 L C -0.812 176.015 176.870 -0.071 0.000 0.957 94 L CA -0.084 54.744 54.840 -0.020 0.000 0.860 94 L CB 2.144 44.179 42.059 -0.040 0.000 1.265 94 L HN -0.150 nan 8.230 nan 0.000 0.403 95 S N 2.150 117.840 115.700 -0.017 0.000 2.546 95 S HA 0.970 5.596 4.470 0.260 0.000 0.274 95 S C -1.427 173.192 174.600 0.031 0.000 1.121 95 S CA -0.045 58.146 58.200 -0.016 0.000 0.887 95 S CB 2.070 65.267 63.200 -0.004 0.000 1.094 95 S HN 0.837 nan 8.310 nan 0.000 0.474 96 A N 3.218 126.073 122.820 0.058 0.000 2.606 96 A HA 0.874 5.350 4.320 0.260 0.000 0.293 96 A C -1.565 176.080 177.584 0.101 0.000 1.082 96 A CA -0.648 51.444 52.037 0.090 0.000 0.685 96 A CB 1.054 20.131 19.000 0.128 0.000 1.284 96 A HN 0.806 nan 8.150 nan 0.000 0.408 97 I N 0.360 120.977 120.570 0.079 0.000 2.934 97 I HA 0.681 5.007 4.170 0.260 0.000 0.306 97 I C -0.382 175.758 176.117 0.039 0.000 1.110 97 I CA -0.895 60.437 61.300 0.053 0.000 1.019 97 I CB 2.308 40.320 38.000 0.020 0.000 1.227 97 I HN 0.575 nan 8.210 nan 0.000 0.434 98 R N 1.828 122.325 120.500 -0.004 0.000 2.626 98 R HA 0.466 4.962 4.340 0.260 0.000 0.274 98 R C -1.478 174.749 176.300 -0.121 0.000 1.031 98 R CA -0.730 55.350 56.100 -0.033 0.000 0.898 98 R CB 2.440 32.750 30.300 0.017 0.000 1.222 98 R HN 0.771 nan 8.270 nan 0.000 0.455 99 S N 1.082 116.700 115.700 -0.137 0.000 2.622 99 S HA 0.360 4.986 4.470 0.260 0.000 0.283 99 S C -2.172 172.268 174.600 -0.267 0.000 1.197 99 S CA -1.195 56.885 58.200 -0.201 0.000 1.146 99 S CB 1.915 65.024 63.200 -0.152 0.000 1.007 99 S HN 0.290 nan 8.310 nan 0.000 0.478 100 P HA 0.054 nan 4.420 nan 0.000 0.217 100 P C -0.133 176.863 177.300 -0.507 0.000 1.150 100 P CA 0.437 63.173 63.100 -0.607 0.000 0.832 100 P CB 0.039 30.973 31.700 -1.277 0.000 0.787 101 c N 1.132 119.460 118.600 -0.454 0.000 2.369 101 c HA 0.391 5.116 4.570 0.260 0.000 0.358 101 c C 0.547 174.502 174.090 -0.225 0.000 1.274 101 c CA -0.675 55.462 56.329 -0.321 0.000 1.935 101 c CB 0.047 42.386 42.510 -0.286 0.000 2.431 101 c HN 0.229 nan 8.230 nan 0.000 0.545 112 N N 2.487 121.214 118.700 0.044 0.000 2.434 112 N HA 0.223 5.119 4.740 0.260 0.000 0.268 112 N C -2.492 173.064 175.510 0.077 0.000 1.256 112 N CA -0.128 52.956 53.050 0.057 0.000 0.914 112 N CB 0.654 39.179 38.487 0.063 0.000 1.088 112 N HN 0.333 nan 8.380 nan 0.000 0.478 113 P HA 0.225 nan 4.420 nan 0.000 0.275 113 P C -0.369 176.961 177.300 0.049 0.000 1.270 113 P CA -0.241 62.807 63.100 -0.086 0.000 0.791 113 P CB 0.487 32.106 31.700 -0.135 0.000 1.089 114 W N -1.788 119.376 121.300 -0.228 0.000 3.248 114 W HA 0.498 5.306 4.660 0.246 0.000 0.311 114 W C -2.472 173.819 176.519 -0.379 0.000 1.258 114 W CA -0.678 56.565 57.345 -0.170 0.000 1.191 114 W CB 0.442 29.817 29.460 -0.142 0.000 1.389 114 W HN 0.288 nan 8.180 nan 0.000 0.561 115 Y N 1.360 121.892 120.300 0.387 0.000 2.322 115 Y HA 0.266 4.968 4.550 0.254 0.000 0.324 115 Y C -0.205 175.893 175.900 0.330 0.000 1.027 115 Y CA -0.702 57.566 58.100 0.280 0.000 1.179 115 Y CB 2.003 40.529 38.460 0.109 0.000 1.136 115 Y HN 0.198 nan 8.280 nan 0.000 0.449 116 E N 5.896 126.426 120.200 0.551 0.000 2.207 116 E HA 0.302 4.807 4.350 0.260 0.000 0.250 116 E C -2.864 173.968 176.600 0.386 0.000 0.890 116 E CA -1.894 54.750 56.400 0.406 0.000 0.749 116 E CB 2.117 32.016 29.700 0.331 0.000 1.193 116 E HN 0.291 nan 8.360 nan 0.000 0.423 117 P HA 0.473 nan 4.420 nan 0.000 0.281 117 P C -0.195 177.222 177.300 0.195 0.000 1.264 117 P CA -0.569 62.636 63.100 0.175 0.000 0.824 117 P CB 1.695 33.483 31.700 0.147 0.000 1.092 118 I N 1.174 121.835 120.570 0.152 0.000 2.610 118 I HA 0.293 4.619 4.170 0.260 0.000 0.289 118 I C -1.229 175.028 176.117 0.233 0.000 1.163 118 I CA -0.802 60.626 61.300 0.214 0.000 1.044 118 I CB 2.347 40.506 38.000 0.264 0.000 1.251 118 I HN 0.360 nan 8.210 nan 0.000 0.424 119 Y N 7.136 127.532 120.300 0.159 0.000 2.409 119 Y HA 0.709 5.411 4.550 0.254 0.000 0.343 119 Y C -1.728 174.284 175.900 0.188 0.000 0.973 119 Y CA -0.802 57.398 58.100 0.167 0.000 1.064 119 Y CB 1.449 39.996 38.460 0.146 0.000 1.207 119 Y HN 0.366 nan 8.280 nan 0.000 0.452 120 L N 5.032 126.057 121.223 -0.330 0.000 2.410 120 L HA 0.837 5.333 4.340 0.260 0.000 0.270 120 L C -0.299 176.442 176.870 -0.214 0.000 0.983 120 L CA -0.631 54.133 54.840 -0.127 0.000 0.822 120 L CB 1.889 43.864 42.059 -0.140 0.000 1.285 120 L HN 0.810 nan 8.230 nan 0.000 0.409 121 G N 0.720 109.595 108.800 0.126 0.000 2.706 121 G HA2 0.791 4.907 3.960 0.260 0.000 0.297 121 G HA3 0.791 4.907 3.960 0.260 0.000 0.297 121 G C -1.103 173.972 174.900 0.292 0.000 1.403 121 G CA -0.231 45.029 45.100 0.267 0.000 0.954 121 G HN 0.866 nan 8.290 nan 0.000 0.500 122 G N -1.251 107.750 108.800 0.335 0.000 2.411 122 G HA2 0.578 4.693 3.960 0.260 0.000 0.295 122 G HA3 0.578 4.693 3.960 0.260 0.000 0.295 122 G C -1.777 173.346 174.900 0.372 0.000 1.542 122 G CA -0.418 44.890 45.100 0.347 0.000 0.814 122 G HN 1.113 nan 8.290 nan 0.000 0.557 123 V N 0.643 120.615 119.914 0.096 0.000 2.398 123 V HA 0.803 5.079 4.120 0.260 0.000 0.286 123 V C -0.827 175.192 176.094 -0.125 0.000 1.026 123 V CA -0.420 61.942 62.300 0.104 0.000 0.868 123 V CB 0.802 32.638 31.823 0.022 0.000 0.982 123 V HN 0.557 nan 8.190 nan 0.000 0.443 124 F N 1.720 121.728 119.950 0.096 0.000 2.599 124 F HA 0.543 5.225 4.527 0.257 0.000 0.311 124 F C -0.072 175.791 175.800 0.106 0.000 1.076 124 F CA -0.980 57.067 58.000 0.078 0.000 0.937 124 F CB 2.071 41.101 39.000 0.050 0.000 1.282 124 F HN 0.370 nan 8.300 nan 0.000 0.460 125 Q N 2.598 122.552 119.800 0.256 0.000 2.314 125 Q HA 0.583 5.079 4.340 0.260 0.000 0.257 125 Q C -1.767 174.329 176.000 0.159 0.000 0.975 125 Q CA 0.250 56.165 55.803 0.187 0.000 0.933 125 Q CB 0.507 29.315 28.738 0.116 0.000 1.195 125 Q HN 0.641 nan 8.270 nan 0.000 0.426 126 L N 3.056 124.365 121.223 0.144 0.000 2.334 126 L HA 0.558 5.054 4.340 0.260 0.000 0.273 126 L C 0.031 176.906 176.870 0.008 0.000 1.013 126 L CA -1.040 53.795 54.840 -0.009 0.000 0.816 126 L CB 1.862 43.745 42.059 -0.292 0.000 1.278 126 L HN 0.524 nan 8.230 nan 0.000 0.431 127 E N 3.198 123.384 120.200 -0.024 0.000 2.204 127 E HA 0.322 4.828 4.350 0.260 0.000 0.276 127 E C -2.383 174.199 176.600 -0.029 0.000 0.974 127 E CA -2.015 54.382 56.400 -0.004 0.000 0.815 127 E CB 1.406 31.106 29.700 0.000 0.000 1.119 127 E HN 0.245 nan 8.360 nan 0.000 0.393 128 P HA -0.065 nan 4.420 nan 0.000 0.262 128 P C 0.643 177.931 177.300 -0.021 0.000 1.182 128 P CA 0.861 63.956 63.100 -0.007 0.000 0.761 128 P CB 0.505 32.215 31.700 0.016 0.000 0.795 129 G N 2.132 110.912 108.800 -0.033 0.000 2.195 129 G HA2 -0.162 3.954 3.960 0.260 0.000 0.224 129 G HA3 -0.162 3.954 3.960 0.260 0.000 0.224 129 G C -0.020 174.853 174.900 -0.045 0.000 0.990 129 G CA -0.283 44.799 45.100 -0.031 0.000 0.639 129 G HN 0.520 nan 8.290 nan 0.000 0.514 130 D N 0.533 120.890 120.400 -0.071 0.000 2.382 130 D HA 0.457 5.253 4.640 0.260 0.000 0.240 130 D C 0.833 177.081 176.300 -0.087 0.000 1.146 130 D CA 0.348 54.297 54.000 -0.085 0.000 0.897 130 D CB 0.500 41.227 40.800 -0.122 0.000 1.197 130 D HN 0.344 nan 8.370 nan 0.000 0.432 131 R N 1.258 121.716 120.500 -0.070 0.000 2.451 131 R HA 0.468 4.963 4.340 0.260 0.000 0.307 131 R C -0.690 175.580 176.300 -0.050 0.000 0.965 131 R CA -0.607 55.463 56.100 -0.051 0.000 0.865 131 R CB 1.156 31.441 30.300 -0.025 0.000 1.174 131 R HN 0.247 nan 8.270 nan 0.000 0.455 132 L N 1.781 122.982 121.223 -0.037 0.000 2.331 132 L HA 0.625 5.121 4.340 0.260 0.000 0.275 132 L C 0.045 176.978 176.870 0.105 0.000 1.022 132 L CA -0.554 54.286 54.840 -0.000 0.000 0.812 132 L CB 2.033 44.081 42.059 -0.017 0.000 1.257 132 L HN 0.707 nan 8.230 nan 0.000 0.435 133 S N 1.015 116.735 115.700 0.034 0.000 2.607 133 S HA 0.905 5.531 4.470 0.260 0.000 0.273 133 S C -1.129 173.239 174.600 -0.386 0.000 1.148 133 S CA -0.751 57.402 58.200 -0.077 0.000 0.833 133 S CB 2.156 65.353 63.200 -0.006 0.000 1.130 133 S HN 0.755 nan 8.310 nan 0.000 0.470 134 A N 1.100 123.591 122.820 -0.548 0.000 2.357 134 A HA 0.771 5.247 4.320 0.260 0.000 0.295 134 A C -0.561 177.037 177.584 0.024 0.000 1.121 134 A CA -0.603 51.160 52.037 -0.456 0.000 0.742 134 A CB 0.765 19.206 19.000 -0.931 0.000 1.181 134 A HN 0.795 nan 8.150 nan 0.000 0.454 135 E N 1.320 121.545 120.200 0.042 0.000 2.299 135 E HA 0.727 5.233 4.350 0.260 0.000 0.265 135 E C -0.850 175.866 176.600 0.193 0.000 0.911 135 E CA -0.791 55.667 56.400 0.097 0.000 0.789 135 E CB 2.735 32.456 29.700 0.035 0.000 1.246 135 E HN 0.734 nan 8.360 nan 0.000 0.427 136 I N -0.599 120.059 120.570 0.148 0.000 2.647 136 I HA 0.369 4.695 4.170 0.260 0.000 0.295 136 I C 0.612 176.806 176.117 0.129 0.000 1.078 136 I CA -0.985 60.440 61.300 0.209 0.000 1.048 136 I CB 1.800 39.955 38.000 0.258 0.000 1.239 136 I HN 0.428 nan 8.210 nan 0.000 0.421 137 N N 4.146 122.915 118.700 0.116 0.000 2.270 137 N HA -0.083 4.813 4.740 0.260 0.000 0.181 137 N C 0.320 175.840 175.510 0.016 0.000 1.016 137 N CA 0.946 54.024 53.050 0.046 0.000 0.870 137 N CB 0.039 38.540 38.487 0.024 0.000 0.979 137 N HN 0.603 nan 8.380 nan 0.000 0.431 138 R N 1.327 121.844 120.500 0.028 0.000 2.587 138 R HA 0.290 4.786 4.340 0.260 0.000 0.283 138 R C -2.036 174.239 176.300 -0.040 0.000 1.472 138 R CA -1.675 54.385 56.100 -0.067 0.000 1.578 138 R CB 0.875 31.115 30.300 -0.100 0.000 1.130 138 R HN 0.278 nan 8.270 nan 0.000 0.602 139 P HA -0.042 nan 4.420 nan 0.000 0.259 139 P C -0.394 176.832 177.300 -0.123 0.000 1.307 139 P CA 0.512 63.593 63.100 -0.033 0.000 0.768 139 P CB 0.396 32.074 31.700 -0.036 0.000 1.199 140 D N -1.085 119.138 120.400 -0.295 0.000 2.327 140 D HA -0.045 4.751 4.640 0.260 0.000 0.205 140 D C 1.366 177.444 176.300 -0.371 0.000 0.989 140 D CA 0.785 54.546 54.000 -0.398 0.000 0.873 140 D CB -0.536 39.918 40.800 -0.577 0.000 0.955 140 D HN 0.409 nan 8.370 nan 0.000 0.515 141 Y N 0.222 120.560 120.300 0.064 0.000 2.444 141 Y HA 0.215 4.908 4.550 0.239 0.000 0.249 141 Y C 0.785 176.696 175.900 0.019 0.000 1.134 141 Y CA -1.011 57.119 58.100 0.051 0.000 1.261 141 Y CB 0.416 39.032 38.460 0.261 0.000 1.143 141 Y HN -0.170 nan 8.280 nan 0.000 0.523 142 L N 3.137 124.400 121.223 0.065 0.000 2.825 142 L HA -0.099 4.397 4.340 0.260 0.000 0.278 142 L C 0.051 176.607 176.870 -0.523 0.000 1.125 142 L CA 0.435 55.141 54.840 -0.223 0.000 1.023 142 L CB -0.313 41.628 42.059 -0.197 0.000 1.377 142 L HN 0.102 nan 8.230 nan 0.000 0.471 143 D N 5.547 125.710 120.400 -0.395 0.000 2.441 143 D HA 0.046 4.842 4.640 0.260 0.000 0.221 143 D C -0.013 176.128 176.300 -0.266 0.000 1.156 143 D CA -0.391 53.378 54.000 -0.385 0.000 0.896 143 D CB 0.188 40.922 40.800 -0.111 0.000 1.028 143 D HN 0.453 nan 8.370 nan 0.000 0.509 144 F N 1.542 121.486 119.950 -0.010 0.000 2.730 144 F HA 0.453 5.138 4.527 0.264 0.000 0.295 144 F C 1.534 177.346 175.800 0.020 0.000 1.143 144 F CA -1.062 56.940 58.000 0.004 0.000 1.367 144 F CB -0.696 38.294 39.000 -0.017 0.000 0.970 144 F HN 0.261 nan 8.300 nan 0.000 0.514 145 A N -0.523 122.402 122.820 0.175 0.000 1.933 145 A HA -0.041 4.434 4.320 0.260 0.000 0.218 145 A C 1.317 178.976 177.584 0.125 0.000 1.175 145 A CA 1.113 53.242 52.037 0.154 0.000 0.628 145 A CB -0.230 18.821 19.000 0.085 0.000 0.814 145 A HN 0.442 nan 8.150 nan 0.000 0.444 146 E N -0.764 119.502 120.200 0.110 0.000 2.281 146 E HA 0.431 4.937 4.350 0.260 0.000 0.257 146 E C -0.913 175.756 176.600 0.116 0.000 0.971 146 E CA -0.510 55.944 56.400 0.089 0.000 0.839 146 E CB 1.563 31.296 29.700 0.055 0.000 1.238 146 E HN 0.157 nan 8.360 nan 0.000 0.412 147 S N -0.984 114.776 115.700 0.100 0.000 2.525 147 S HA 0.482 5.108 4.470 0.260 0.000 0.278 147 S C 0.662 175.343 174.600 0.135 0.000 1.234 147 S CA 0.656 58.927 58.200 0.119 0.000 1.058 147 S CB 0.588 63.842 63.200 0.090 0.000 0.983 147 S HN 0.748 nan 8.310 nan 0.000 0.495 148 G N 3.682 112.599 108.800 0.194 0.000 2.176 148 G HA2 -0.226 3.889 3.960 0.260 0.000 0.232 148 G HA3 -0.226 3.889 3.960 0.260 0.000 0.232 148 G C 0.667 175.787 174.900 0.366 0.000 0.986 148 G CA 0.568 45.814 45.100 0.244 0.000 0.643 148 G HN 0.673 nan 8.290 nan 0.000 0.522 149 Q N -0.762 119.202 119.800 0.273 0.000 2.245 149 Q HA 0.311 4.807 4.340 0.260 0.000 0.201 149 Q C 0.500 176.602 176.000 0.169 0.000 0.955 149 Q CA 1.374 57.303 55.803 0.209 0.000 0.870 149 Q CB 0.579 29.392 28.738 0.125 0.000 0.945 149 Q HN 0.479 nan 8.270 nan 0.000 0.461 150 V N 1.329 121.390 119.914 0.244 0.000 2.462 150 V HA 0.331 4.607 4.120 0.260 0.000 0.288 150 V C -1.209 175.120 176.094 0.391 0.000 1.020 150 V CA -0.954 61.442 62.300 0.161 0.000 0.857 150 V CB 0.484 32.385 31.823 0.130 0.000 1.013 150 V HN 0.193 nan 8.190 nan 0.000 0.431 151 Y N 3.224 123.732 120.300 0.348 0.000 2.677 151 Y HA 0.913 5.632 4.550 0.282 0.000 0.334 151 Y C -1.572 174.381 175.900 0.088 0.000 1.154 151 Y CA -2.192 56.065 58.100 0.262 0.000 1.070 151 Y CB 1.858 40.395 38.460 0.130 0.000 1.294 151 Y HN 0.421 nan 8.280 nan 0.000 0.475 152 F N 0.698 120.445 119.950 -0.338 0.000 2.605 152 F HA 0.817 5.507 4.527 0.271 0.000 0.320 152 F C -0.846 174.561 175.800 -0.655 0.000 1.159 152 F CA -0.828 56.770 58.000 -0.671 0.000 0.999 152 F CB 1.743 39.812 39.000 -1.552 0.000 1.258 152 F HN 1.014 nan 8.300 nan 0.000 0.464 153 G N 4.318 112.422 108.800 -1.160 0.000 2.682 153 G HA2 0.750 4.866 3.960 0.260 0.000 0.290 153 G HA3 0.750 4.866 3.960 0.260 0.000 0.290 153 G C -2.083 172.034 174.900 -1.306 0.000 1.425 153 G CA -0.450 43.897 45.100 -1.256 0.000 0.807 153 G HN 1.066 nan 8.290 nan 0.000 0.482 154 I N -2.269 117.923 120.570 -0.630 0.000 3.093 154 I HA 0.913 5.239 4.170 0.260 0.000 0.308 154 I C -1.521 174.603 176.117 0.012 0.000 1.303 154 I CA -1.495 59.656 61.300 -0.248 0.000 0.975 154 I CB 2.130 40.018 38.000 -0.186 0.000 1.286 154 I HN 0.739 nan 8.210 nan 0.000 0.459 155 I N 2.282 122.919 120.570 0.113 0.000 2.775 155 I HA 0.845 5.171 4.170 0.260 0.000 0.295 155 I C -1.070 174.972 176.117 -0.125 0.000 1.287 155 I CA -0.506 60.819 61.300 0.043 0.000 1.029 155 I CB 2.171 40.219 38.000 0.081 0.000 1.282 155 I HN 1.016 nan 8.210 nan 0.000 0.426 156 A N 7.552 130.179 122.820 -0.322 0.000 2.309 156 A HA 0.712 5.188 4.320 0.260 0.000 0.290 156 A C -0.585 176.808 177.584 -0.318 0.000 1.206 156 A CA -0.357 51.284 52.037 -0.659 0.000 0.850 156 A CB -0.070 18.524 19.000 -0.676 0.000 1.118 156 A HN 0.728 nan 8.150 nan 0.000 0.523 157 L N 0.000 121.066 121.223 -0.262 0.000 2.949 157 L HA 0.000 4.496 4.340 0.260 0.000 0.249 157 L CA 0.000 54.765 54.840 -0.124 0.000 0.813 157 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502