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 3cp3_1_A DATA FIRST_RESID 7 DATA SEQUENCE DPITILDSSD SLSRLSSESV GRLVVHRKDD LDIFPVNFVL DYSAEQPRVY DATA SEQUENCE FRTAXXTKLF SVNLNSDVLF EVDRFDXXEG WSVVLKGNAY VVRDTEEARH DATA SEQUENCE ADTLGLKPWL PTLKYNFVRI DVREVSGRAF V 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.308 176.300 0.013 0.000 2.045 7 D CA 0.000 54.004 54.000 0.007 0.000 0.868 7 D CB 0.000 40.807 40.800 0.012 0.000 0.688 8 P HA 0.246 nan 4.420 nan 0.000 0.236 8 P C -0.019 177.309 177.300 0.046 0.000 1.177 8 P CA 0.647 63.779 63.100 0.054 0.000 0.773 8 P CB 0.921 32.672 31.700 0.085 0.000 0.878 9 I N 0.131 120.699 120.570 -0.003 0.000 2.382 9 I HA 0.200 4.369 4.170 -0.001 0.000 0.286 9 I C -0.387 175.663 176.117 -0.111 0.000 1.002 9 I CA -0.416 60.824 61.300 -0.101 0.000 1.135 9 I CB 2.040 39.985 38.000 -0.091 0.000 1.288 9 I HN -0.306 nan 8.210 nan 0.000 0.448 10 T N 6.593 121.056 114.554 -0.151 0.000 2.795 10 T HA 0.451 4.800 4.350 -0.001 0.000 0.282 10 T C 0.123 174.742 174.700 -0.134 0.000 0.980 10 T CA -0.409 61.627 62.100 -0.107 0.000 1.012 10 T CB 1.069 69.889 68.868 -0.079 0.000 0.936 10 T HN 0.170 nan 8.240 nan 0.000 0.457 11 I N 4.513 125.028 120.570 -0.091 0.000 2.371 11 I HA 0.252 4.422 4.170 -0.001 0.000 0.290 11 I C 0.469 176.548 176.117 -0.063 0.000 1.028 11 I CA -0.643 60.610 61.300 -0.079 0.000 1.345 11 I CB 0.250 38.219 38.000 -0.051 0.000 1.407 11 I HN 0.486 nan 8.210 nan 0.000 0.501 12 L N 5.173 126.361 121.223 -0.060 0.000 2.418 12 L HA 0.222 4.562 4.340 -0.001 0.000 0.265 12 L C 0.374 177.221 176.870 -0.039 0.000 1.143 12 L CA -0.933 53.875 54.840 -0.054 0.000 0.809 12 L CB 0.509 42.531 42.059 -0.061 0.000 1.124 12 L HN 0.595 nan 8.230 nan 0.000 0.456 13 D N -0.365 120.010 120.400 -0.041 0.000 2.357 13 D HA -0.011 4.629 4.640 -0.001 0.000 0.242 13 D C 1.042 177.327 176.300 -0.025 0.000 1.153 13 D CA -0.285 53.697 54.000 -0.030 0.000 0.918 13 D CB 1.090 41.871 40.800 -0.032 0.000 1.181 13 D HN 0.474 nan 8.370 nan 0.000 0.435 14 S N 1.172 116.867 115.700 -0.008 0.000 2.370 14 S HA -0.232 4.238 4.470 -0.001 0.000 0.226 14 S C 1.905 176.503 174.600 -0.004 0.000 1.033 14 S CA 1.619 59.824 58.200 0.008 0.000 1.011 14 S CB -0.572 62.644 63.200 0.027 0.000 0.852 14 S HN 0.500 nan 8.310 nan 0.000 0.457 15 S N 0.914 116.599 115.700 -0.025 0.000 2.356 15 S HA -0.129 4.340 4.470 -0.001 0.000 0.223 15 S C 1.654 176.216 174.600 -0.064 0.000 1.032 15 S CA 1.479 59.648 58.200 -0.051 0.000 1.005 15 S CB -0.748 62.415 63.200 -0.062 0.000 0.867 15 S HN 0.718 nan 8.310 nan 0.000 0.449 16 D N 1.095 121.452 120.400 -0.072 0.000 2.092 16 D HA -0.069 4.570 4.640 -0.001 0.000 0.193 16 D C 2.094 178.315 176.300 -0.132 0.000 0.994 16 D CA 1.447 55.381 54.000 -0.109 0.000 0.828 16 D CB -0.424 40.311 40.800 -0.109 0.000 0.963 16 D HN 0.233 nan 8.370 nan 0.000 0.450 17 S N -0.375 115.273 115.700 -0.086 0.000 2.359 17 S HA -0.155 4.314 4.470 -0.001 0.000 0.223 17 S C 2.162 176.751 174.600 -0.018 0.000 1.039 17 S CA 1.040 59.207 58.200 -0.055 0.000 1.042 17 S CB -0.396 62.809 63.200 0.008 0.000 0.915 17 S HN 0.324 nan 8.310 nan 0.000 0.439 18 L N 0.974 122.204 121.223 0.013 0.000 2.093 18 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 18 L C 2.565 179.457 176.870 0.038 0.000 1.085 18 L CA 0.893 55.771 54.840 0.062 0.000 0.755 18 L CB -0.629 41.482 42.059 0.085 0.000 0.904 18 L HN 0.255 nan 8.230 nan 0.000 0.435 19 S N -0.216 115.465 115.700 -0.031 0.000 2.359 19 S HA -0.177 4.292 4.470 -0.001 0.000 0.224 19 S C 2.063 176.629 174.600 -0.056 0.000 1.035 19 S CA 1.273 59.447 58.200 -0.043 0.000 1.018 19 S CB -0.233 62.918 63.200 -0.082 0.000 0.876 19 S HN 0.376 nan 8.310 nan 0.000 0.448 20 R N 0.511 120.908 120.500 -0.173 0.000 2.075 20 R HA 0.055 4.395 4.340 -0.001 0.000 0.232 20 R C 2.447 178.747 176.300 -0.000 0.000 1.126 20 R CA 0.986 56.881 56.100 -0.343 0.000 0.963 20 R CB -0.538 29.144 30.300 -1.029 0.000 0.858 20 R HN 0.335 nan 8.270 nan 0.000 0.435 21 L N 0.438 121.737 121.223 0.128 0.000 2.012 21 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 21 L C 2.267 179.415 176.870 0.462 0.000 1.073 21 L CA 1.582 56.646 54.840 0.374 0.000 0.748 21 L CB -0.312 41.924 42.059 0.296 0.000 0.891 21 L HN 0.045 nan 8.230 nan 0.000 0.431 22 S N -0.650 115.231 115.700 0.302 0.000 2.400 22 S HA -0.184 4.285 4.470 -0.001 0.000 0.232 22 S C 2.034 176.732 174.600 0.164 0.000 1.025 22 S CA 1.343 59.686 58.200 0.237 0.000 0.993 22 S CB -0.383 62.901 63.200 0.140 0.000 0.808 22 S HN 0.810 nan 8.310 nan 0.000 0.478 23 S N 0.315 116.116 115.700 0.168 0.000 2.555 23 S HA 0.076 4.546 4.470 -0.001 0.000 0.230 23 S C 0.455 175.162 174.600 0.178 0.000 0.978 23 S CA 0.241 58.524 58.200 0.139 0.000 0.934 23 S CB -0.052 63.224 63.200 0.127 0.000 0.766 23 S HN 0.311 nan 8.310 nan 0.000 0.533 24 E N 1.185 121.543 120.200 0.263 0.000 2.222 24 E HA 0.415 4.764 4.350 -0.001 0.000 0.267 24 E C 0.225 176.864 176.600 0.065 0.000 0.963 24 E CA -0.037 56.514 56.400 0.252 0.000 0.837 24 E CB 1.837 31.786 29.700 0.414 0.000 1.183 24 E HN 0.361 nan 8.360 nan 0.000 0.403 25 S N -1.075 114.633 115.700 0.013 0.000 2.603 25 S HA 0.199 4.669 4.470 -0.001 0.000 0.232 25 S C 0.365 174.980 174.600 0.025 0.000 1.016 25 S CA -0.384 57.683 58.200 -0.222 0.000 0.976 25 S CB 0.439 63.569 63.200 -0.116 0.000 0.921 25 S HN 0.144 nan 8.310 nan 0.000 0.516 26 V N 1.689 121.782 119.914 0.298 0.000 2.448 26 V HA 0.833 4.952 4.120 -0.001 0.000 0.295 26 V C 0.528 176.878 176.094 0.426 0.000 1.025 26 V CA -0.040 62.481 62.300 0.369 0.000 0.859 26 V CB 1.130 33.060 31.823 0.178 0.000 0.988 26 V HN 0.502 nan 8.190 nan 0.000 0.431 27 G N 4.020 113.006 108.800 0.311 0.000 2.798 27 G HA2 0.758 4.717 3.960 -0.001 0.000 0.286 27 G HA3 0.758 4.717 3.960 -0.001 0.000 0.286 27 G C -1.317 173.234 174.900 -0.582 0.000 1.389 27 G CA -1.018 43.845 45.100 -0.395 0.000 0.894 27 G HN 0.560 nan 8.290 nan 0.000 0.488 28 R N -0.636 119.287 120.500 -0.961 0.000 2.494 28 R HA 0.502 4.842 4.340 -0.001 0.000 0.305 28 R C -1.254 174.575 176.300 -0.785 0.000 0.959 28 R CA -0.687 55.014 56.100 -0.665 0.000 0.864 28 R CB 2.306 32.333 30.300 -0.456 0.000 1.159 28 R HN 0.340 nan 8.270 nan 0.000 0.446 29 L N 3.379 124.188 121.223 -0.689 0.000 2.289 29 L HA 0.407 4.747 4.340 -0.001 0.000 0.285 29 L C -0.954 175.595 176.870 -0.535 0.000 1.049 29 L CA -0.454 54.036 54.840 -0.584 0.000 0.804 29 L CB 1.767 43.337 42.059 -0.816 0.000 1.195 29 L HN 0.351 nan 8.230 nan 0.000 0.428 30 V N 6.030 125.784 119.914 -0.266 0.000 2.398 30 V HA 0.602 4.721 4.120 -0.001 0.000 0.286 30 V C -0.151 175.946 176.094 0.005 0.000 1.026 30 V CA -0.480 61.733 62.300 -0.144 0.000 0.868 30 V CB 1.533 33.297 31.823 -0.099 0.000 0.982 30 V HN 0.658 nan 8.190 nan 0.000 0.443 31 V N 2.412 122.380 119.914 0.090 0.000 3.046 31 V HA 0.839 4.958 4.120 -0.001 0.000 0.316 31 V C -0.871 175.390 176.094 0.278 0.000 1.104 31 V CA -0.522 61.917 62.300 0.232 0.000 1.006 31 V CB 2.275 34.292 31.823 0.324 0.000 1.058 31 V HN 1.064 nan 8.190 nan 0.000 0.440 32 H N 1.426 120.554 119.070 0.096 0.000 3.038 32 H HA 0.565 5.120 4.556 -0.001 0.000 0.362 32 H C -1.251 174.108 175.328 0.052 0.000 1.167 32 H CA -0.861 55.224 56.048 0.063 0.000 1.197 32 H CB 1.799 31.585 29.762 0.041 0.000 1.840 32 H HN 0.976 nan 8.280 nan 0.000 0.540 33 R N 2.827 123.368 120.500 0.069 0.000 2.275 33 R HA 0.390 4.729 4.340 -0.001 0.000 0.326 33 R C -0.221 176.129 176.300 0.083 0.000 0.973 33 R CA -0.783 55.321 56.100 0.006 0.000 0.854 33 R CB 1.308 31.611 30.300 0.005 0.000 1.156 33 R HN 0.793 nan 8.270 nan 0.000 0.487 34 K N 1.745 122.209 120.400 0.107 0.000 1.692 34 K HA -0.312 4.008 4.320 -0.001 0.000 0.132 34 K C -0.036 176.672 176.600 0.180 0.000 1.028 34 K CA 2.122 58.496 56.287 0.146 0.000 0.304 34 K CB -1.026 31.517 32.500 0.072 0.000 0.686 34 K HN 0.687 nan 8.250 nan 0.000 0.815 35 D N 1.253 121.710 120.400 0.095 0.000 2.350 35 D HA 0.066 4.705 4.640 -0.001 0.000 0.213 35 D C -0.639 175.696 176.300 0.057 0.000 1.031 35 D CA 0.356 54.392 54.000 0.060 0.000 0.861 35 D CB 0.098 40.917 40.800 0.031 0.000 0.926 35 D HN 0.208 nan 8.370 nan 0.000 0.520 36 D N 1.278 121.722 120.400 0.074 0.000 2.374 36 D HA 0.122 4.762 4.640 -0.001 0.000 0.240 36 D C 0.180 176.538 176.300 0.097 0.000 1.229 36 D CA 0.117 54.157 54.000 0.066 0.000 0.895 36 D CB 0.674 41.507 40.800 0.055 0.000 1.046 36 D HN 0.157 nan 8.370 nan 0.000 0.498 37 L N 1.706 122.975 121.223 0.077 0.000 2.360 37 L HA 0.507 4.846 4.340 -0.001 0.000 0.271 37 L C 0.369 177.291 176.870 0.087 0.000 1.057 37 L CA -0.667 54.227 54.840 0.090 0.000 0.803 37 L CB 1.337 43.419 42.059 0.037 0.000 1.207 37 L HN 0.196 nan 8.230 nan 0.000 0.445 38 D N 0.939 121.406 120.400 0.113 0.000 2.596 38 D HA 0.634 5.273 4.640 -0.001 0.000 0.262 38 D C -1.567 174.793 176.300 0.101 0.000 1.210 38 D CA -0.384 53.693 54.000 0.129 0.000 0.873 38 D CB 2.664 43.582 40.800 0.196 0.000 1.408 38 D HN 0.434 nan 8.370 nan 0.000 0.441 39 I N 1.614 122.247 120.570 0.104 0.000 2.722 39 I HA 0.640 4.809 4.170 -0.001 0.000 0.292 39 I C -1.831 174.330 176.117 0.074 0.000 1.267 39 I CA -0.784 60.486 61.300 -0.050 0.000 1.036 39 I CB 1.226 39.169 38.000 -0.096 0.000 1.281 39 I HN 0.419 nan 8.210 nan 0.000 0.423 40 F N 5.753 125.678 119.950 -0.040 0.000 2.641 40 F HA 0.808 5.334 4.527 -0.001 0.000 0.308 40 F C -3.034 172.725 175.800 -0.068 0.000 1.105 40 F CA -2.260 55.719 58.000 -0.035 0.000 0.964 40 F CB 0.907 39.913 39.000 0.009 0.000 1.294 40 F HN 0.090 nan 8.300 nan 0.000 0.442 41 P HA 0.493 nan 4.420 nan 0.000 0.282 41 P C -1.023 176.383 177.300 0.178 0.000 1.249 41 P CA -0.416 62.712 63.100 0.045 0.000 0.806 41 P CB 1.951 33.681 31.700 0.049 0.000 0.984 42 V N -0.642 119.370 119.914 0.163 0.000 3.114 42 V HA 0.516 4.635 4.120 -0.001 0.000 0.308 42 V C -0.455 175.858 176.094 0.365 0.000 1.168 42 V CA -1.200 61.270 62.300 0.284 0.000 1.015 42 V CB 1.913 33.849 31.823 0.187 0.000 1.050 42 V HN 0.629 nan 8.190 nan 0.000 0.433 43 N N 1.655 120.581 118.700 0.376 0.000 2.497 43 N HA 0.460 5.199 4.740 -0.001 0.000 0.271 43 N C -0.979 174.772 175.510 0.401 0.000 1.142 43 N CA -0.236 53.008 53.050 0.325 0.000 0.965 43 N CB 0.831 39.459 38.487 0.234 0.000 1.077 43 N HN 0.756 nan 8.380 nan 0.000 0.462 44 F N 1.597 121.689 119.950 0.236 0.000 2.650 44 F HA 0.708 5.234 4.527 -0.001 0.000 0.320 44 F C -1.236 174.662 175.800 0.163 0.000 1.091 44 F CA -1.068 57.064 58.000 0.220 0.000 0.962 44 F CB 0.771 39.880 39.000 0.180 0.000 1.363 44 F HN 0.114 nan 8.300 nan 0.000 0.482 45 V N 0.637 120.600 119.914 0.083 0.000 2.876 45 V HA 0.708 4.828 4.120 -0.001 0.000 0.312 45 V C -1.431 174.828 176.094 0.275 0.000 1.085 45 V CA -0.985 61.303 62.300 -0.019 0.000 0.945 45 V CB 1.418 33.239 31.823 -0.003 0.000 1.017 45 V HN 1.083 nan 8.190 nan 0.000 0.428 46 L N 2.769 124.149 121.223 0.262 0.000 2.276 46 L HA 0.745 5.085 4.340 -0.001 0.000 0.286 46 L C -0.535 176.465 176.870 0.217 0.000 1.061 46 L CA 0.574 55.582 54.840 0.279 0.000 0.807 46 L CB 0.927 43.174 42.059 0.314 0.000 1.177 46 L HN 0.965 nan 8.230 nan 0.000 0.429 47 D N 3.441 123.970 120.400 0.215 0.000 2.308 47 D HA 0.207 4.847 4.640 -0.001 0.000 0.242 47 D C -1.440 174.981 176.300 0.202 0.000 1.059 47 D CA 0.081 54.221 54.000 0.232 0.000 0.830 47 D CB 0.802 41.813 40.800 0.351 0.000 1.161 47 D HN 0.496 nan 8.370 nan 0.000 0.494 48 Y N 2.547 122.911 120.300 0.105 0.000 2.525 48 Y HA 0.254 4.804 4.550 -0.001 0.000 0.365 48 Y C 0.724 176.664 175.900 0.067 0.000 0.929 48 Y CA -0.108 58.036 58.100 0.073 0.000 1.196 48 Y CB 0.766 39.258 38.460 0.054 0.000 1.232 48 Y HN 0.352 nan 8.280 nan 0.000 0.613 49 S N -0.206 115.579 115.700 0.142 0.000 2.511 49 S HA 0.366 4.836 4.470 -0.001 0.000 0.214 49 S C 1.014 175.618 174.600 0.007 0.000 0.997 49 S CA 0.344 58.597 58.200 0.088 0.000 0.908 49 S CB 0.289 63.537 63.200 0.080 0.000 0.803 49 S HN 0.530 nan 8.310 nan 0.000 0.504 50 A N 1.433 124.226 122.820 -0.045 0.000 2.806 50 A HA 0.546 4.866 4.320 -0.001 0.000 0.254 50 A C 0.779 178.308 177.584 -0.092 0.000 1.437 50 A CA -0.347 51.648 52.037 -0.070 0.000 0.903 50 A CB 0.251 19.206 19.000 -0.075 0.000 1.609 50 A HN 0.202 nan 8.150 nan 0.000 0.505 51 E N -0.821 119.329 120.200 -0.085 0.000 2.358 51 E HA -0.050 4.299 4.350 -0.001 0.000 0.195 51 E C 0.484 177.006 176.600 -0.130 0.000 1.010 51 E CA 0.539 56.898 56.400 -0.068 0.000 0.856 51 E CB 0.230 29.906 29.700 -0.040 0.000 0.795 51 E HN 0.480 nan 8.360 nan 0.000 0.504 52 Q N 0.732 120.399 119.800 -0.222 0.000 2.421 52 Q HA 0.279 4.618 4.340 -0.001 0.000 0.280 52 Q C -2.816 172.893 176.000 -0.486 0.000 1.085 52 Q CA -2.443 53.190 55.803 -0.284 0.000 0.807 52 Q CB 2.343 30.999 28.738 -0.137 0.000 1.405 52 Q HN -0.201 nan 8.270 nan 0.000 0.419 53 P HA 0.113 nan 4.420 nan 0.000 0.266 53 P C -1.053 176.115 177.300 -0.219 0.000 1.195 53 P CA 0.229 63.051 63.100 -0.463 0.000 0.768 53 P CB 0.644 32.278 31.700 -0.110 0.000 0.838 54 R N 1.104 121.509 120.500 -0.158 0.000 2.686 54 R HA 0.581 4.920 4.340 -0.001 0.000 0.283 54 R C -1.022 175.175 176.300 -0.172 0.000 0.978 54 R CA -1.119 54.865 56.100 -0.194 0.000 0.897 54 R CB 2.307 32.467 30.300 -0.234 0.000 1.192 54 R HN 0.235 nan 8.270 nan 0.000 0.457 55 V N 3.303 123.055 119.914 -0.270 0.000 2.513 55 V HA 0.422 4.542 4.120 -0.001 0.000 0.299 55 V C -1.033 174.866 176.094 -0.324 0.000 1.035 55 V CA -0.703 61.477 62.300 -0.200 0.000 0.889 55 V CB 1.316 32.914 31.823 -0.375 0.000 0.988 55 V HN 0.579 nan 8.190 nan 0.000 0.440 56 Y N 4.968 125.298 120.300 0.050 0.000 2.409 56 Y HA 0.775 5.324 4.550 -0.001 0.000 0.339 56 Y C -0.093 175.934 175.900 0.211 0.000 1.033 56 Y CA -0.725 57.400 58.100 0.041 0.000 1.094 56 Y CB 1.871 40.321 38.460 -0.017 0.000 1.210 56 Y HN 0.687 nan 8.280 nan 0.000 0.456 57 F N -0.973 119.130 119.950 0.256 0.000 2.715 57 F HA 0.858 5.384 4.527 -0.001 0.000 0.318 57 F C -1.396 174.511 175.800 0.178 0.000 1.141 57 F CA -1.834 56.293 58.000 0.211 0.000 0.950 57 F CB 1.474 40.587 39.000 0.188 0.000 1.374 57 F HN 0.237 nan 8.300 nan 0.000 0.477 58 R N 0.113 120.707 120.500 0.156 0.000 2.664 58 R HA 0.704 5.043 4.340 -0.001 0.000 0.286 58 R C -1.219 175.279 176.300 0.330 0.000 0.967 58 R CA -0.819 55.202 56.100 -0.131 0.000 0.933 58 R CB 2.084 31.814 30.300 -0.951 0.000 1.146 58 R HN 0.863 nan 8.270 nan 0.000 0.468 59 T N -0.868 113.877 114.554 0.317 0.000 2.847 59 T HA 0.641 4.990 4.350 -0.001 0.000 0.291 59 T C 0.059 175.045 174.700 0.476 0.000 0.998 59 T CA -0.918 61.465 62.100 0.471 0.000 0.967 59 T CB 1.668 70.773 68.868 0.396 0.000 0.954 59 T HN 0.632 nan 8.240 nan 0.000 0.441 64 K N 1.838 122.224 120.400 -0.024 0.000 2.975 64 K HA -0.192 4.127 4.320 -0.001 0.000 0.257 64 K C 0.973 177.536 176.600 -0.062 0.000 1.005 64 K CA 0.931 57.202 56.287 -0.027 0.000 0.738 64 K CB -2.089 30.395 32.500 -0.028 0.000 1.236 64 K HN 0.512 nan 8.250 nan 0.000 0.483 65 L N -0.744 120.403 121.223 -0.125 0.000 2.023 65 L HA -0.009 4.331 4.340 -0.001 0.000 0.205 65 L C 1.200 178.052 176.870 -0.030 0.000 1.073 65 L CA 1.000 55.640 54.840 -0.334 0.000 0.745 65 L CB -0.036 41.508 42.059 -0.858 0.000 0.900 65 L HN 0.238 nan 8.230 nan 0.000 0.435 66 F N 0.381 120.365 119.950 0.057 0.000 2.332 66 F HA 0.418 4.945 4.527 -0.001 0.000 0.368 66 F C 0.110 176.000 175.800 0.149 0.000 1.110 66 F CA -0.479 57.673 58.000 0.253 0.000 1.087 66 F CB 1.089 40.368 39.000 0.465 0.000 1.235 66 F HN -0.265 nan 8.300 nan 0.000 0.470 67 S N 3.343 118.822 115.700 -0.368 0.000 2.607 67 S HA 0.376 4.845 4.470 -0.001 0.000 0.303 67 S C 0.942 175.281 174.600 -0.435 0.000 1.086 67 S CA -0.551 57.486 58.200 -0.272 0.000 0.995 67 S CB 1.655 64.767 63.200 -0.148 0.000 1.084 67 S HN 0.612 nan 8.310 nan 0.000 0.507 68 V N 1.758 121.531 119.914 -0.235 0.000 2.867 68 V HA -0.120 3.999 4.120 -0.001 0.000 0.260 68 V C 1.299 177.296 176.094 -0.161 0.000 1.099 68 V CA 2.076 64.266 62.300 -0.183 0.000 1.122 68 V CB -1.388 30.400 31.823 -0.059 0.000 0.708 68 V HN 0.863 nan 8.190 nan 0.000 0.490 69 N N 0.660 119.270 118.700 -0.150 0.000 2.463 69 N HA 0.090 4.829 4.740 -0.001 0.000 0.181 69 N C 0.477 175.910 175.510 -0.129 0.000 1.078 69 N CA 0.271 53.256 53.050 -0.107 0.000 0.902 69 N CB -0.667 37.778 38.487 -0.069 0.000 0.970 69 N HN 0.575 nan 8.380 nan 0.000 0.451 70 L N 0.762 121.864 121.223 -0.200 0.000 2.439 70 L HA 0.092 4.432 4.340 -0.001 0.000 0.269 70 L C 0.935 177.692 176.870 -0.189 0.000 1.179 70 L CA -0.540 54.187 54.840 -0.189 0.000 0.828 70 L CB 0.091 42.030 42.059 -0.200 0.000 1.106 70 L HN 0.243 nan 8.230 nan 0.000 0.467 71 N N 0.968 119.530 118.700 -0.229 0.000 2.395 71 N HA -0.099 4.640 4.740 -0.001 0.000 0.246 71 N C 1.068 176.545 175.510 -0.055 0.000 1.246 71 N CA 0.526 53.449 53.050 -0.212 0.000 0.879 71 N CB 1.077 39.256 38.487 -0.514 0.000 1.098 71 N HN 0.740 nan 8.380 nan 0.000 0.444 72 S N 1.009 116.716 115.700 0.011 0.000 2.481 72 S HA -0.128 4.342 4.470 -0.001 0.000 0.231 72 S C 0.419 175.025 174.600 0.010 0.000 0.996 72 S CA 0.242 58.472 58.200 0.051 0.000 0.942 72 S CB 0.024 63.231 63.200 0.012 0.000 0.768 72 S HN 0.655 nan 8.310 nan 0.000 0.520 73 D N 1.731 122.150 120.400 0.031 0.000 2.317 73 D HA 0.417 5.056 4.640 -0.001 0.000 0.252 73 D C -0.112 176.281 176.300 0.156 0.000 1.174 73 D CA -0.165 53.886 54.000 0.085 0.000 0.866 73 D CB 1.410 42.301 40.800 0.151 0.000 1.127 73 D HN 0.298 nan 8.370 nan 0.000 0.467 74 V N 1.177 121.154 119.914 0.104 0.000 3.160 74 V HA 0.662 4.781 4.120 -0.001 0.000 0.310 74 V C -0.723 175.404 176.094 0.055 0.000 1.181 74 V CA -1.040 61.321 62.300 0.102 0.000 1.047 74 V CB 1.554 33.406 31.823 0.048 0.000 1.068 74 V HN 0.435 nan 8.190 nan 0.000 0.441 75 L N 1.430 122.669 121.223 0.027 0.000 2.333 75 L HA 0.708 5.047 4.340 -0.001 0.000 0.269 75 L C -1.257 175.616 176.870 0.005 0.000 1.010 75 L CA -0.381 54.461 54.840 0.004 0.000 0.818 75 L CB 2.132 44.168 42.059 -0.038 0.000 1.306 75 L HN 0.752 nan 8.230 nan 0.000 0.430 76 F N 1.608 121.461 119.950 -0.162 0.000 2.539 76 F HA 0.468 4.994 4.527 -0.001 0.000 0.318 76 F C -0.488 175.191 175.800 -0.203 0.000 1.135 76 F CA -0.290 57.568 58.000 -0.236 0.000 0.915 76 F CB 1.667 40.507 39.000 -0.268 0.000 1.176 76 F HN 0.373 nan 8.300 nan 0.000 0.440 77 E N 5.115 124.851 120.200 -0.775 0.000 2.272 77 E HA 0.612 4.961 4.350 -0.001 0.000 0.269 77 E C -1.987 174.268 176.600 -0.574 0.000 0.877 77 E CA -0.561 55.553 56.400 -0.477 0.000 0.755 77 E CB 2.544 32.058 29.700 -0.311 0.000 1.192 77 E HN 0.488 nan 8.360 nan 0.000 0.422 78 V N 3.372 123.125 119.914 -0.268 0.000 2.735 78 V HA 0.448 4.568 4.120 -0.001 0.000 0.310 78 V C -0.581 175.401 176.094 -0.186 0.000 1.061 78 V CA -0.650 61.553 62.300 -0.162 0.000 0.913 78 V CB 2.012 33.880 31.823 0.074 0.000 1.005 78 V HN 0.851 nan 8.190 nan 0.000 0.428 79 D N 2.731 122.907 120.400 -0.374 0.000 2.664 79 D HA 0.786 5.425 4.640 -0.001 0.000 0.292 79 D C -1.157 174.635 176.300 -0.846 0.000 1.214 79 D CA -1.024 52.583 54.000 -0.656 0.000 0.932 79 D CB 1.767 42.357 40.800 -0.349 0.000 1.420 79 D HN 0.244 nan 8.370 nan 0.000 0.471 80 R N 0.148 120.079 120.500 -0.948 0.000 2.603 80 R HA 0.480 4.819 4.340 -0.001 0.000 0.280 80 R C -2.044 174.109 176.300 -0.245 0.000 1.185 80 R CA -0.480 55.289 56.100 -0.552 0.000 1.039 80 R CB 0.807 30.790 30.300 -0.528 0.000 1.247 80 R HN 0.643 nan 8.270 nan 0.000 0.413 81 F N 0.562 120.365 119.950 -0.244 0.000 2.726 81 F HA 0.596 5.122 4.527 -0.001 0.000 0.324 81 F C -0.746 174.997 175.800 -0.095 0.000 1.140 81 F CA -0.306 57.597 58.000 -0.162 0.000 0.964 81 F CB 2.148 41.022 39.000 -0.210 0.000 1.399 81 F HN 0.333 nan 8.300 nan 0.000 0.491 86 G N -0.304 108.284 108.800 -0.352 0.000 2.490 86 G HA2 0.545 4.504 3.960 -0.001 0.000 0.308 86 G HA3 0.545 4.504 3.960 -0.001 0.000 0.308 86 G C -1.981 173.153 174.900 0.391 0.000 1.286 86 G CA -0.370 44.643 45.100 -0.144 0.000 0.825 86 G HN 0.862 nan 8.290 nan 0.000 0.479 87 W N -0.160 121.355 121.300 0.358 0.000 3.118 87 W HA 0.779 5.438 4.660 -0.001 0.000 0.328 87 W C -0.727 176.036 176.519 0.406 0.000 1.239 87 W CA -0.719 56.851 57.345 0.375 0.000 1.176 87 W CB 1.137 30.691 29.460 0.157 0.000 1.433 87 W HN 1.313 nan 8.180 nan 0.000 0.562 88 S N 0.475 116.583 115.700 0.680 0.000 2.564 88 S HA 0.782 5.251 4.470 -0.001 0.000 0.274 88 S C -1.771 173.111 174.600 0.470 0.000 1.124 88 S CA -0.771 57.674 58.200 0.407 0.000 0.869 88 S CB 2.162 65.538 63.200 0.293 0.000 1.105 88 S HN 0.527 nan 8.310 nan 0.000 0.472 89 V N 1.698 121.832 119.914 0.367 0.000 2.531 89 V HA 0.616 4.736 4.120 -0.001 0.000 0.301 89 V C -0.909 175.259 176.094 0.123 0.000 1.034 89 V CA -0.605 61.851 62.300 0.260 0.000 0.865 89 V CB 1.801 33.805 31.823 0.303 0.000 0.995 89 V HN 0.867 nan 8.190 nan 0.000 0.424 90 V N 6.228 126.194 119.914 0.086 0.000 2.409 90 V HA 0.506 4.625 4.120 -0.001 0.000 0.291 90 V C -0.273 175.851 176.094 0.050 0.000 1.020 90 V CA -0.515 61.806 62.300 0.034 0.000 0.848 90 V CB 1.710 33.547 31.823 0.023 0.000 0.990 90 V HN 0.635 nan 8.190 nan 0.000 0.430 91 L N 4.877 126.135 121.223 0.059 0.000 2.295 91 L HA 0.579 4.918 4.340 -0.001 0.000 0.285 91 L C 0.150 177.045 176.870 0.042 0.000 1.035 91 L CA -0.623 54.254 54.840 0.062 0.000 0.806 91 L CB 1.259 43.370 42.059 0.086 0.000 1.214 91 L HN 0.500 nan 8.230 nan 0.000 0.426 92 K N 2.016 122.433 120.400 0.029 0.000 2.156 92 K HA 0.746 5.066 4.320 -0.001 0.000 0.271 92 K C 0.012 176.619 176.600 0.012 0.000 0.995 92 K CA -0.376 55.924 56.287 0.022 0.000 0.890 92 K CB 2.109 34.622 32.500 0.021 0.000 1.073 92 K HN 0.857 nan 8.250 nan 0.000 0.454 93 G N 1.816 110.619 108.800 0.004 0.000 2.561 93 G HA2 0.224 4.183 3.960 -0.001 0.000 0.310 93 G HA3 0.224 4.183 3.960 -0.001 0.000 0.310 93 G C -1.691 173.181 174.900 -0.047 0.000 1.292 93 G CA -0.835 44.253 45.100 -0.021 0.000 0.811 93 G HN 0.536 nan 8.290 nan 0.000 0.482 94 N N -0.177 118.456 118.700 -0.112 0.000 2.354 94 N HA 0.655 5.394 4.740 -0.001 0.000 0.287 94 N C -0.389 174.777 175.510 -0.574 0.000 1.016 94 N CA -0.201 52.682 53.050 -0.277 0.000 0.871 94 N CB 2.227 40.597 38.487 -0.195 0.000 1.299 94 N HN 0.799 nan 8.380 nan 0.000 0.482 95 A N 2.001 124.476 122.820 -0.575 0.000 2.304 95 A HA 0.734 5.054 4.320 -0.001 0.000 0.323 95 A C -1.479 175.770 177.584 -0.559 0.000 1.195 95 A CA -0.375 51.349 52.037 -0.522 0.000 0.826 95 A CB 0.186 18.893 19.000 -0.489 0.000 1.184 95 A HN 0.654 nan 8.150 nan 0.000 0.496 96 Y N 0.774 121.111 120.300 0.061 0.000 2.492 96 Y HA 0.432 4.981 4.550 -0.001 0.000 0.346 96 Y C 0.105 176.070 175.900 0.107 0.000 0.997 96 Y CA -1.167 57.022 58.100 0.148 0.000 1.025 96 Y CB 1.496 40.005 38.460 0.082 0.000 1.263 96 Y HN 0.406 nan 8.280 nan 0.000 0.454 97 V N 3.496 123.609 119.914 0.331 0.000 2.617 97 V HA 0.008 4.128 4.120 -0.001 0.000 0.304 97 V C 0.249 176.460 176.094 0.195 0.000 1.040 97 V CA -0.413 62.020 62.300 0.222 0.000 1.149 97 V CB 0.326 32.271 31.823 0.203 0.000 0.914 97 V HN 0.563 nan 8.190 nan 0.000 0.487 98 V N 7.690 127.718 119.914 0.189 0.000 2.555 98 V HA 0.247 4.367 4.120 -0.001 0.000 0.286 98 V C 1.107 177.280 176.094 0.133 0.000 1.044 98 V CA -0.053 62.358 62.300 0.184 0.000 1.026 98 V CB 0.998 32.969 31.823 0.247 0.000 0.981 98 V HN 0.876 nan 8.190 nan 0.000 0.480 99 R N 1.725 122.280 120.500 0.092 0.000 2.350 99 R HA 0.151 4.491 4.340 -0.001 0.000 0.199 99 R C 0.255 176.578 176.300 0.038 0.000 0.876 99 R CA -0.231 55.904 56.100 0.058 0.000 1.062 99 R CB -0.116 30.208 30.300 0.040 0.000 1.263 99 R HN 0.759 nan 8.270 nan 0.000 0.641 100 D N 1.918 122.338 120.400 0.033 0.000 2.368 100 D HA -0.009 4.630 4.640 -0.001 0.000 0.268 100 D C 0.828 177.136 176.300 0.013 0.000 1.298 100 D CA 0.535 54.545 54.000 0.017 0.000 0.938 100 D CB 0.933 41.740 40.800 0.012 0.000 1.101 100 D HN -0.054 nan 8.370 nan 0.000 0.509 101 T N 2.729 117.287 114.554 0.007 0.000 2.653 101 T HA -0.315 4.034 4.350 -0.001 0.000 0.267 101 T C 1.510 176.207 174.700 -0.005 0.000 1.037 101 T CA 1.948 64.050 62.100 0.003 0.000 1.159 101 T CB -0.237 68.631 68.868 -0.001 0.000 0.859 101 T HN 0.553 nan 8.240 nan 0.000 0.449 102 E N 0.745 120.940 120.200 -0.009 0.000 2.153 102 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 102 E C 2.046 178.638 176.600 -0.013 0.000 0.988 102 E CA 1.650 58.041 56.400 -0.015 0.000 0.811 102 E CB -0.202 29.484 29.700 -0.023 0.000 0.746 102 E HN 0.672 nan 8.360 nan 0.000 0.466 103 E N -0.669 119.525 120.200 -0.009 0.000 2.051 103 E HA -0.092 4.258 4.350 -0.001 0.000 0.189 103 E C 2.013 178.542 176.600 -0.118 0.000 0.979 103 E CA 0.776 57.175 56.400 -0.002 0.000 0.803 103 E CB -0.266 29.464 29.700 0.049 0.000 0.761 103 E HN 0.294 nan 8.360 nan 0.000 0.451 104 A N 1.951 124.714 122.820 -0.096 0.000 1.915 104 A HA -0.313 4.006 4.320 -0.001 0.000 0.220 104 A C 2.220 179.658 177.584 -0.243 0.000 1.198 104 A CA 2.133 54.078 52.037 -0.154 0.000 0.647 104 A CB -0.788 18.252 19.000 0.066 0.000 0.825 104 A HN 0.290 nan 8.150 nan 0.000 0.456 105 R N -1.596 118.837 120.500 -0.112 0.000 2.073 105 R HA -0.221 4.119 4.340 -0.001 0.000 0.234 105 R C 2.259 178.472 176.300 -0.146 0.000 1.134 105 R CA 2.024 58.072 56.100 -0.087 0.000 0.952 105 R CB -0.519 29.762 30.300 -0.031 0.000 0.850 105 R HN 0.775 nan 8.270 nan 0.000 0.433 106 H N 0.161 119.093 119.070 -0.230 0.000 2.289 106 H HA -0.088 4.467 4.556 -0.001 0.000 0.296 106 H C 1.706 176.766 175.328 -0.447 0.000 1.091 106 H CA 2.415 58.303 56.048 -0.266 0.000 1.274 106 H CB -0.425 29.207 29.762 -0.218 0.000 1.364 106 H HN 0.356 nan 8.280 nan 0.000 0.490 107 A N 0.060 122.281 122.820 -1.000 0.000 1.940 107 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 107 A C 2.135 179.119 177.584 -1.000 0.000 1.176 107 A CA 1.973 53.148 52.037 -1.438 0.000 0.631 107 A CB -0.748 17.021 19.000 -2.052 0.000 0.814 107 A HN 0.632 nan 8.150 nan 0.000 0.446 108 D N -0.944 119.037 120.400 -0.699 0.000 2.378 108 D HA -0.065 4.574 4.640 -0.001 0.000 0.222 108 D C 1.743 177.943 176.300 -0.168 0.000 0.980 108 D CA 1.473 55.347 54.000 -0.211 0.000 0.907 108 D CB -0.001 40.801 40.800 0.003 0.000 0.899 108 D HN 0.562 nan 8.370 nan 0.000 0.527 109 T N -3.167 111.229 114.554 -0.264 0.000 3.069 109 T HA 0.135 4.484 4.350 -0.001 0.000 0.252 109 T C 1.684 176.280 174.700 -0.174 0.000 1.053 109 T CA -0.190 61.807 62.100 -0.172 0.000 0.964 109 T CB -0.159 68.626 68.868 -0.138 0.000 1.005 109 T HN 0.093 nan 8.240 nan 0.000 0.532 110 L N 0.880 121.960 121.223 -0.239 0.000 2.558 110 L HA 0.384 4.723 4.340 -0.001 0.000 0.225 110 L C 1.799 178.605 176.870 -0.106 0.000 1.128 110 L CA 0.474 55.202 54.840 -0.187 0.000 0.868 110 L CB -0.410 41.498 42.059 -0.251 0.000 1.006 110 L HN 0.589 nan 8.230 nan 0.000 0.454 111 G N 0.798 109.544 108.800 -0.090 0.000 2.165 111 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.226 111 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.226 111 G C 0.021 174.884 174.900 -0.061 0.000 1.035 111 G CA -0.427 44.636 45.100 -0.062 0.000 0.744 111 G HN 0.169 nan 8.290 nan 0.000 0.501 112 L N -0.333 120.854 121.223 -0.061 0.000 2.439 112 L HA 0.354 4.694 4.340 -0.001 0.000 0.269 112 L C 1.079 177.899 176.870 -0.083 0.000 1.179 112 L CA -0.384 54.416 54.840 -0.067 0.000 0.828 112 L CB 0.454 42.475 42.059 -0.064 0.000 1.106 112 L HN 0.066 nan 8.230 nan 0.000 0.467 113 K N 3.290 123.653 120.400 -0.062 0.000 2.447 113 K HA 0.125 4.444 4.320 -0.001 0.000 0.281 113 K C -2.240 174.320 176.600 -0.067 0.000 1.031 113 K CA -0.989 55.285 56.287 -0.021 0.000 1.019 113 K CB -0.019 32.515 32.500 0.057 0.000 0.918 113 K HN 0.217 nan 8.250 nan 0.000 0.476 114 P HA -0.053 nan 4.420 nan 0.000 0.266 114 P C -0.567 176.812 177.300 0.132 0.000 1.195 114 P CA -0.069 63.016 63.100 -0.025 0.000 0.768 114 P CB 0.383 32.097 31.700 0.023 0.000 0.838 115 W N 1.956 123.191 121.300 -0.110 0.000 2.030 115 W HA 0.327 4.987 4.660 -0.001 0.000 0.412 115 W C 0.461 176.960 176.519 -0.033 0.000 1.715 115 W CA -0.893 56.400 57.345 -0.088 0.000 1.895 115 W CB -0.272 29.097 29.460 -0.152 0.000 1.381 115 W HN 0.163 nan 8.180 nan 0.000 0.717 116 L N 2.916 124.256 121.223 0.196 0.000 2.513 116 L HA -0.021 4.319 4.340 -0.001 0.000 0.272 116 L C -1.099 175.861 176.870 0.150 0.000 1.187 116 L CA -1.025 53.882 54.840 0.112 0.000 0.895 116 L CB 0.210 42.293 42.059 0.039 0.000 1.147 116 L HN 0.049 nan 8.230 nan 0.000 0.483 117 P HA -0.103 nan 4.420 nan 0.000 0.234 117 P C 1.073 178.444 177.300 0.117 0.000 1.162 117 P CA 0.787 63.961 63.100 0.122 0.000 0.759 117 P CB 0.097 31.847 31.700 0.084 0.000 0.813 118 T N -4.993 109.626 114.554 0.108 0.000 3.000 118 T HA 0.147 4.496 4.350 -0.001 0.000 0.248 118 T C 0.714 175.478 174.700 0.107 0.000 1.034 118 T CA -0.144 62.008 62.100 0.085 0.000 1.060 118 T CB -0.581 68.319 68.868 0.053 0.000 0.983 118 T HN -0.053 nan 8.240 nan 0.000 0.482 119 L N 2.975 124.285 121.223 0.145 0.000 2.530 119 L HA 0.255 4.595 4.340 -0.001 0.000 0.273 119 L C 0.591 177.638 176.870 0.296 0.000 1.141 119 L CA -0.426 54.522 54.840 0.180 0.000 0.905 119 L CB 0.442 42.597 42.059 0.161 0.000 1.202 119 L HN 0.259 nan 8.230 nan 0.000 0.473 120 K N 4.616 125.130 120.400 0.189 0.000 2.319 120 K HA 0.197 4.517 4.320 -0.001 0.000 0.265 120 K C -0.961 175.799 176.600 0.267 0.000 1.000 120 K CA -0.057 56.310 56.287 0.134 0.000 0.943 120 K CB 0.624 33.147 32.500 0.038 0.000 0.950 120 K HN 0.475 nan 8.250 nan 0.000 0.485 121 Y N -1.270 119.067 120.300 0.062 0.000 2.689 121 Y HA 0.421 4.971 4.550 -0.001 0.000 0.333 121 Y C -1.635 174.226 175.900 -0.065 0.000 1.208 121 Y CA -1.256 56.876 58.100 0.053 0.000 1.055 121 Y CB 1.008 39.501 38.460 0.055 0.000 1.304 121 Y HN 0.653 nan 8.280 nan 0.000 0.455 122 N N 0.110 118.879 118.700 0.115 0.000 2.265 122 N HA 0.579 5.318 4.740 -0.001 0.000 0.300 122 N C -1.837 173.666 175.510 -0.012 0.000 1.148 122 N CA -0.821 52.238 53.050 0.014 0.000 0.772 122 N CB 1.727 40.261 38.487 0.079 0.000 1.434 122 N HN 0.379 nan 8.380 nan 0.000 0.481 123 F N 0.822 120.834 119.950 0.104 0.000 2.389 123 F HA 0.340 4.866 4.527 -0.001 0.000 0.337 123 F C 0.393 176.144 175.800 -0.082 0.000 1.112 123 F CA -0.413 57.597 58.000 0.016 0.000 1.192 123 F CB 0.759 39.790 39.000 0.050 0.000 1.185 123 F HN -0.006 nan 8.300 nan 0.000 0.552 124 V N 3.696 123.500 119.914 -0.184 0.000 2.555 124 V HA 0.472 4.591 4.120 -0.001 0.000 0.302 124 V C -0.244 175.626 176.094 -0.372 0.000 1.038 124 V CA -1.084 60.963 62.300 -0.422 0.000 0.887 124 V CB 1.816 32.978 31.823 -1.101 0.000 0.991 124 V HN 0.648 nan 8.190 nan 0.000 0.434 125 R N 4.157 124.527 120.500 -0.216 0.000 2.393 125 R HA 0.643 4.983 4.340 -0.001 0.000 0.310 125 R C -1.303 174.819 176.300 -0.297 0.000 0.968 125 R CA -0.602 55.266 56.100 -0.386 0.000 0.867 125 R CB 1.190 31.340 30.300 -0.251 0.000 1.124 125 R HN 0.706 nan 8.270 nan 0.000 0.450 126 I N 3.895 124.264 120.570 -0.335 0.000 2.312 126 I HA 0.164 4.333 4.170 -0.001 0.000 0.290 126 I C -0.448 175.550 176.117 -0.198 0.000 1.008 126 I CA -0.672 60.482 61.300 -0.244 0.000 1.226 126 I CB 1.640 39.506 38.000 -0.223 0.000 1.371 126 I HN 0.355 nan 8.210 nan 0.000 0.468 127 D N 6.478 126.814 120.400 -0.106 0.000 2.316 127 D HA 0.194 4.833 4.640 -0.001 0.000 0.245 127 D C -0.228 176.041 176.300 -0.052 0.000 1.171 127 D CA -0.081 53.890 54.000 -0.048 0.000 0.856 127 D CB 1.949 42.794 40.800 0.074 0.000 1.090 127 D HN 0.073 nan 8.370 nan 0.000 0.476 128 V N 4.134 124.009 119.914 -0.064 0.000 2.432 128 V HA 0.162 4.281 4.120 -0.001 0.000 0.271 128 V C 1.749 177.833 176.094 -0.016 0.000 1.046 128 V CA -0.139 62.137 62.300 -0.039 0.000 0.945 128 V CB 1.616 33.416 31.823 -0.038 0.000 0.992 128 V HN 0.476 nan 8.190 nan 0.000 0.471 129 R N 2.657 123.157 120.500 0.000 0.000 2.175 129 R HA 0.231 4.571 4.340 -0.001 0.000 0.202 129 R C 0.598 176.908 176.300 0.017 0.000 1.018 129 R CA 0.500 56.607 56.100 0.011 0.000 1.029 129 R CB 0.582 30.893 30.300 0.018 0.000 0.959 129 R HN 0.841 nan 8.270 nan 0.000 0.480 130 E N -0.273 119.940 120.200 0.020 0.000 2.375 130 E HA 0.241 4.590 4.350 -0.001 0.000 0.280 130 E C -1.867 174.754 176.600 0.035 0.000 0.972 130 E CA -0.632 55.784 56.400 0.027 0.000 0.782 130 E CB 2.458 32.172 29.700 0.024 0.000 1.229 130 E HN -0.133 nan 8.360 nan 0.000 0.439 131 V N 2.362 122.300 119.914 0.040 0.000 2.487 131 V HA 0.484 4.604 4.120 -0.001 0.000 0.298 131 V C -0.765 175.355 176.094 0.043 0.000 1.028 131 V CA -0.628 61.703 62.300 0.051 0.000 0.860 131 V CB 1.785 33.644 31.823 0.061 0.000 0.991 131 V HN 0.612 nan 8.190 nan 0.000 0.427 132 S N 2.972 118.701 115.700 0.049 0.000 2.659 132 S HA 0.760 5.229 4.470 -0.001 0.000 0.312 132 S C 0.187 174.823 174.600 0.059 0.000 1.114 132 S CA -0.586 57.639 58.200 0.042 0.000 1.063 132 S CB 1.756 64.977 63.200 0.036 0.000 0.996 132 S HN 1.061 nan 8.310 nan 0.000 0.478 133 G N 2.227 111.052 108.800 0.042 0.000 2.420 133 G HA2 0.740 4.699 3.960 -0.001 0.000 0.331 133 G HA3 0.740 4.699 3.960 -0.001 0.000 0.331 133 G C -0.878 174.026 174.900 0.007 0.000 1.168 133 G CA -0.836 44.303 45.100 0.065 0.000 0.936 133 G HN 0.566 nan 8.290 nan 0.000 0.479 134 R N -0.061 120.443 120.500 0.007 0.000 2.698 134 R HA 0.683 5.023 4.340 -0.001 0.000 0.275 134 R C -0.891 175.255 176.300 -0.257 0.000 1.001 134 R CA -0.754 55.200 56.100 -0.243 0.000 0.896 134 R CB 2.593 32.604 30.300 -0.481 0.000 1.218 134 R HN 0.697 nan 8.270 nan 0.000 0.462 135 A N 2.654 125.273 122.820 -0.334 0.000 2.350 135 A HA 0.787 5.106 4.320 -0.001 0.000 0.324 135 A C -1.211 176.154 177.584 -0.365 0.000 1.118 135 A CA -0.565 51.380 52.037 -0.154 0.000 0.783 135 A CB 0.649 19.652 19.000 0.005 0.000 1.236 135 A HN 0.562 nan 8.150 nan 0.000 0.457 136 F N 1.907 121.920 119.950 0.104 0.000 2.449 136 F HA 0.607 5.134 4.527 -0.001 0.000 0.342 136 F C 0.213 176.000 175.800 -0.022 0.000 1.127 136 F CA -0.644 57.398 58.000 0.069 0.000 0.975 136 F CB 1.941 41.044 39.000 0.173 0.000 1.146 136 F HN 0.342 nan 8.300 nan 0.000 0.444 137 V N 0.000 119.993 119.914 0.131 0.000 2.409 137 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.331 62.300 0.053 0.000 1.235 137 V CB 0.000 31.839 31.823 0.026 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556