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 1z3e_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMVTLYTSPS CTSCRKARAW LEEHEIPFVE RNIFSEPLSI DEIKQILRMT DATA SEQUENCE EDGTDEIIST RSKVFQKLNV NVESMPLQDL YRLINEHPGL LRRPIIIDEK DATA SEQUENCE RLQVGYNEDE IRRFLPRKV 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.369 175.328 0.069 0.000 0.993 0 H CA 0.000 56.081 56.048 0.055 0.000 1.023 0 H CB 0.000 29.801 29.762 0.065 0.000 1.292 1 M N 3.083 122.790 119.600 0.179 0.000 2.101 1 M HA 0.325 4.793 4.480 -0.020 0.000 0.340 1 M C -1.163 175.211 176.300 0.125 0.000 1.057 1 M CA -0.614 54.762 55.300 0.127 0.000 0.984 1 M CB 0.640 33.286 32.600 0.078 0.000 1.560 1 M HN 0.304 nan 8.290 nan 0.000 0.435 2 V N 4.996 124.992 119.914 0.137 0.000 2.655 2 V HA 0.302 4.410 4.120 -0.020 0.000 0.300 2 V C 0.331 176.458 176.094 0.055 0.000 1.044 2 V CA 0.158 62.506 62.300 0.079 0.000 1.095 2 V CB 0.849 32.684 31.823 0.020 0.000 0.952 2 V HN 0.893 nan 8.190 nan 0.000 0.485 3 T N 6.075 120.595 114.554 -0.056 0.000 2.824 3 T HA 0.529 4.867 4.350 -0.020 0.000 0.282 3 T C -0.727 173.852 174.700 -0.201 0.000 0.993 3 T CA -0.358 61.680 62.100 -0.104 0.000 0.967 3 T CB 1.430 70.144 68.868 -0.257 0.000 0.960 3 T HN 0.434 nan 8.240 nan 0.000 0.441 4 L N 4.272 125.475 121.223 -0.035 0.000 2.276 4 L HA 0.469 4.797 4.340 -0.020 0.000 0.286 4 L C -1.337 175.587 176.870 0.090 0.000 1.024 4 L CA -0.570 54.251 54.840 -0.032 0.000 0.826 4 L CB 0.164 42.243 42.059 0.033 0.000 1.211 4 L HN 0.688 nan 8.230 nan 0.000 0.422 5 Y N 4.332 124.660 120.300 0.046 0.000 2.477 5 Y HA 0.358 4.895 4.550 -0.022 0.000 0.349 5 Y C 1.006 176.941 175.900 0.058 0.000 0.977 5 Y CA -0.807 57.321 58.100 0.047 0.000 1.214 5 Y CB 1.018 39.495 38.460 0.029 0.000 1.124 5 Y HN 0.678 nan 8.280 nan 0.000 0.521 6 T N -0.499 114.197 114.554 0.235 0.000 2.948 6 T HA 0.720 5.058 4.350 -0.020 0.000 0.285 6 T C -0.153 174.659 174.700 0.186 0.000 1.019 6 T CA -0.810 61.392 62.100 0.172 0.000 1.013 6 T CB 1.929 70.882 68.868 0.141 0.000 1.117 6 T HN 0.393 nan 8.240 nan 0.000 0.533 7 S N 1.680 117.485 115.700 0.175 0.000 2.595 7 S HA 0.680 5.138 4.470 -0.020 0.000 0.281 7 S C -2.779 171.883 174.600 0.103 0.000 1.117 7 S CA -1.151 57.184 58.200 0.224 0.000 0.873 7 S CB 1.892 65.241 63.200 0.249 0.000 1.108 7 S HN 0.835 nan 8.310 nan 0.000 0.477 8 P HA 0.203 nan 4.420 nan 0.000 0.272 8 P C -0.630 176.646 177.300 -0.039 0.000 1.223 8 P CA 0.002 63.091 63.100 -0.018 0.000 0.784 8 P CB 0.358 32.016 31.700 -0.071 0.000 0.923 9 S N -1.231 114.454 115.700 -0.025 0.000 3.550 9 S HA -0.162 4.296 4.470 -0.020 0.000 0.372 9 S C 0.379 174.970 174.600 -0.015 0.000 0.966 9 S CA 0.629 58.815 58.200 -0.025 0.000 1.229 9 S CB -2.109 61.066 63.200 -0.042 0.000 0.917 9 S HN 0.822 nan 8.310 nan 0.000 0.496 10 C N 1.734 121.034 119.300 -0.000 0.000 2.335 10 C HA 0.528 4.976 4.460 -0.020 0.000 0.318 10 C C 1.798 176.786 174.990 -0.003 0.000 1.150 10 C CA 0.012 59.035 59.018 0.009 0.000 1.466 10 C CB -0.211 27.549 27.740 0.034 0.000 2.024 10 C HN 0.689 nan 8.230 nan 0.000 0.429 11 T N 2.613 117.161 114.554 -0.010 0.000 2.684 11 T HA -0.174 4.164 4.350 -0.020 0.000 0.267 11 T C 2.036 176.700 174.700 -0.060 0.000 1.036 11 T CA 2.380 64.463 62.100 -0.029 0.000 1.148 11 T CB -0.118 68.739 68.868 -0.018 0.000 0.863 11 T HN 0.957 nan 8.240 nan 0.000 0.436 12 S N 0.860 116.542 115.700 -0.031 0.000 2.399 12 S HA -0.135 4.323 4.470 -0.020 0.000 0.231 12 S C 2.342 176.898 174.600 -0.072 0.000 1.022 12 S CA 1.168 59.346 58.200 -0.038 0.000 0.983 12 S CB -1.220 62.016 63.200 0.059 0.000 0.803 12 S HN 0.621 nan 8.310 nan 0.000 0.480 13 C N 1.962 121.248 119.300 -0.024 0.000 2.446 13 C HA 0.127 4.575 4.460 -0.020 0.000 0.277 13 C C 2.990 177.951 174.990 -0.049 0.000 1.275 13 C CA 0.541 59.553 59.018 -0.009 0.000 1.727 13 C CB -1.239 26.523 27.740 0.037 0.000 2.010 13 C HN 0.609 nan 8.230 nan 0.000 0.486 14 R N 1.166 121.630 120.500 -0.060 0.000 2.092 14 R HA -0.089 4.239 4.340 -0.020 0.000 0.231 14 R C 2.221 178.439 176.300 -0.136 0.000 1.119 14 R CA 1.071 57.133 56.100 -0.063 0.000 0.970 14 R CB -0.224 30.049 30.300 -0.046 0.000 0.864 14 R HN 0.604 nan 8.270 nan 0.000 0.440 15 K N 0.422 120.655 120.400 -0.278 0.000 2.097 15 K HA -0.061 4.247 4.320 -0.020 0.000 0.205 15 K C 2.173 178.449 176.600 -0.540 0.000 1.050 15 K CA 1.315 57.279 56.287 -0.538 0.000 0.938 15 K CB -0.100 31.779 32.500 -1.035 0.000 0.718 15 K HN 0.134 nan 8.250 nan 0.000 0.442 16 A N 1.742 124.330 122.820 -0.386 0.000 1.898 16 A HA -0.171 4.137 4.320 -0.020 0.000 0.216 16 A C 2.134 179.694 177.584 -0.040 0.000 1.181 16 A CA 1.290 53.295 52.037 -0.052 0.000 0.620 16 A CB -0.445 18.560 19.000 0.007 0.000 0.819 16 A HN 0.220 nan 8.150 nan 0.000 0.442 17 R N -0.238 120.210 120.500 -0.087 0.000 2.073 17 R HA -0.126 4.202 4.340 -0.020 0.000 0.234 17 R C 2.297 178.592 176.300 -0.009 0.000 1.134 17 R CA 1.579 57.629 56.100 -0.083 0.000 0.952 17 R CB -0.457 29.871 30.300 0.048 0.000 0.850 17 R HN 0.415 nan 8.270 nan 0.000 0.433 18 A N 0.271 123.102 122.820 0.018 0.000 1.908 18 A HA -0.226 4.082 4.320 -0.020 0.000 0.218 18 A C 1.945 179.587 177.584 0.097 0.000 1.181 18 A CA 1.421 53.484 52.037 0.043 0.000 0.627 18 A CB -1.142 17.866 19.000 0.014 0.000 0.818 18 A HN 0.740 nan 8.150 nan 0.000 0.445 19 W N 0.592 121.894 121.300 0.004 0.000 2.335 19 W HA -0.179 4.474 4.660 -0.011 0.000 0.311 19 W C 1.838 178.452 176.519 0.158 0.000 1.213 19 W CA 2.053 59.495 57.345 0.162 0.000 1.274 19 W CB -0.326 29.271 29.460 0.228 0.000 1.148 19 W HN 0.267 nan 8.180 nan 0.000 0.498 20 L N 0.321 121.680 121.223 0.228 0.000 2.042 20 L HA -0.237 4.091 4.340 -0.020 0.000 0.210 20 L C 2.466 179.310 176.870 -0.044 0.000 1.076 20 L CA 1.864 56.679 54.840 -0.042 0.000 0.749 20 L CB -0.941 40.768 42.059 -0.582 0.000 0.893 20 L HN 0.056 nan 8.230 nan 0.000 0.432 21 E N -0.003 120.219 120.200 0.037 0.000 2.072 21 E HA -0.225 4.112 4.350 -0.020 0.000 0.191 21 E C 2.080 178.648 176.600 -0.053 0.000 0.985 21 E CA 1.151 57.613 56.400 0.103 0.000 0.801 21 E CB -0.078 29.707 29.700 0.141 0.000 0.750 21 E HN 0.528 nan 8.360 nan 0.000 0.452 22 E N 0.053 120.160 120.200 -0.155 0.000 2.204 22 E HA -0.144 4.194 4.350 -0.020 0.000 0.195 22 E C 1.390 177.660 176.600 -0.549 0.000 0.990 22 E CA 0.770 56.972 56.400 -0.329 0.000 0.821 22 E CB 0.029 29.493 29.700 -0.393 0.000 0.750 22 E HN 0.359 nan 8.360 nan 0.000 0.477 23 H N 0.167 118.992 119.070 -0.407 0.000 2.520 23 H HA 0.136 4.680 4.556 -0.019 0.000 0.284 23 H C -0.265 174.927 175.328 -0.227 0.000 1.037 23 H CA 0.219 56.012 56.048 -0.426 0.000 1.168 23 H CB 0.229 29.476 29.762 -0.858 0.000 1.497 23 H HN 0.201 nan 8.280 nan 0.000 0.547 24 E N 0.875 121.028 120.200 -0.078 0.000 2.328 24 E HA -0.175 4.163 4.350 -0.020 0.000 0.233 24 E C -0.411 176.221 176.600 0.054 0.000 1.219 24 E CA 0.078 56.478 56.400 0.000 0.000 0.717 24 E CB -0.976 28.715 29.700 -0.016 0.000 1.210 24 E HN 0.339 nan 8.360 nan 0.000 0.381 25 I N 0.955 121.575 120.570 0.085 0.000 2.352 25 I HA 0.204 4.362 4.170 -0.020 0.000 0.290 25 I C -1.759 174.511 176.117 0.255 0.000 1.036 25 I CA -2.402 58.984 61.300 0.144 0.000 1.336 25 I CB 0.077 38.161 38.000 0.140 0.000 1.407 25 I HN -0.159 nan 8.210 nan 0.000 0.497 26 P HA 0.287 nan 4.420 nan 0.000 0.271 26 P C -0.870 176.609 177.300 0.297 0.000 1.216 26 P CA 0.229 63.438 63.100 0.181 0.000 0.776 26 P CB 0.395 32.154 31.700 0.098 0.000 0.881 27 F N 0.424 120.376 119.950 0.004 0.000 2.744 27 F HA 0.624 5.140 4.527 -0.017 0.000 0.311 27 F C -1.586 174.208 175.800 -0.009 0.000 1.144 27 F CA -1.448 56.545 58.000 -0.012 0.000 0.938 27 F CB 0.700 39.678 39.000 -0.036 0.000 1.292 27 F HN 0.231 nan 8.300 nan 0.000 0.444 28 V N -0.578 119.347 119.914 0.018 0.000 2.815 28 V HA 0.815 4.923 4.120 -0.020 0.000 0.314 28 V C -0.939 175.213 176.094 0.098 0.000 1.064 28 V CA -0.582 61.668 62.300 -0.084 0.000 0.952 28 V CB 1.706 33.516 31.823 -0.022 0.000 1.020 28 V HN 1.161 nan 8.190 nan 0.000 0.439 29 E N 2.625 122.859 120.200 0.057 0.000 2.312 29 E HA 0.715 5.053 4.350 -0.020 0.000 0.267 29 E C -1.120 175.565 176.600 0.143 0.000 0.894 29 E CA -1.113 55.393 56.400 0.176 0.000 0.773 29 E CB 2.500 32.332 29.700 0.221 0.000 1.241 29 E HN 0.891 nan 8.360 nan 0.000 0.432 30 R N 3.214 123.833 120.500 0.199 0.000 2.515 30 R HA 0.199 4.527 4.340 -0.020 0.000 0.278 30 R C -1.610 174.794 176.300 0.172 0.000 1.107 30 R CA -0.687 55.521 56.100 0.180 0.000 0.945 30 R CB 1.211 31.651 30.300 0.234 0.000 1.219 30 R HN 0.556 nan 8.270 nan 0.000 0.434 31 N N 5.917 124.687 118.700 0.116 0.000 2.406 31 N HA 0.070 4.798 4.740 -0.020 0.000 0.251 31 N C 1.276 176.824 175.510 0.063 0.000 1.069 31 N CA -0.272 52.849 53.050 0.119 0.000 0.947 31 N CB 0.840 39.398 38.487 0.119 0.000 1.111 31 N HN 0.742 nan 8.380 nan 0.000 0.497 32 I N 0.317 120.892 120.570 0.009 0.000 3.083 32 I HA -0.034 4.124 4.170 -0.020 0.000 0.273 32 I C 0.326 176.260 176.117 -0.304 0.000 1.297 32 I CA 0.877 62.058 61.300 -0.197 0.000 1.452 32 I CB -0.289 37.515 38.000 -0.328 0.000 1.078 32 I HN 0.208 nan 8.210 nan 0.000 0.484 33 F N 0.797 120.734 119.950 -0.021 0.000 2.714 33 F HA 0.171 4.684 4.527 -0.022 0.000 0.294 33 F C 2.343 178.136 175.800 -0.012 0.000 1.120 33 F CA 0.387 58.378 58.000 -0.015 0.000 1.398 33 F CB 0.196 39.195 39.000 -0.001 0.000 1.120 33 F HN -0.003 nan 8.300 nan 0.000 0.589 34 S N -1.088 114.685 115.700 0.122 0.000 2.475 34 S HA 0.081 4.539 4.470 -0.020 0.000 0.224 34 S C 0.437 175.050 174.600 0.022 0.000 1.042 34 S CA 0.258 58.502 58.200 0.072 0.000 0.935 34 S CB 0.057 63.299 63.200 0.070 0.000 0.801 34 S HN 0.239 nan 8.310 nan 0.000 0.509 35 E N 1.786 121.981 120.200 -0.008 0.000 2.795 35 E HA 0.266 4.604 4.350 -0.020 0.000 0.226 35 E C -2.927 173.615 176.600 -0.097 0.000 1.088 35 E CA -2.143 54.237 56.400 -0.035 0.000 0.812 35 E CB 1.227 30.920 29.700 -0.012 0.000 1.328 35 E HN 0.128 nan 8.360 nan 0.000 0.410 36 P HA -0.111 nan 4.420 nan 0.000 0.261 36 P C -0.300 176.890 177.300 -0.184 0.000 1.173 36 P CA 0.413 63.408 63.100 -0.176 0.000 0.760 36 P CB 0.495 32.113 31.700 -0.136 0.000 0.783 37 L N 2.321 123.392 121.223 -0.254 0.000 2.453 37 L HA 0.101 4.429 4.340 -0.020 0.000 0.272 37 L C 1.318 178.088 176.870 -0.166 0.000 1.182 37 L CA 0.029 54.719 54.840 -0.251 0.000 0.858 37 L CB 0.176 42.035 42.059 -0.333 0.000 1.120 37 L HN 0.487 nan 8.230 nan 0.000 0.474 38 S N 2.903 118.527 115.700 -0.127 0.000 2.681 38 S HA 0.303 4.761 4.470 -0.020 0.000 0.270 38 S C 1.354 175.893 174.600 -0.102 0.000 1.209 38 S CA -0.919 57.225 58.200 -0.093 0.000 0.988 38 S CB 1.220 64.379 63.200 -0.067 0.000 1.006 38 S HN 0.432 nan 8.310 nan 0.000 0.558 39 I N 1.162 121.685 120.570 -0.079 0.000 2.163 39 I HA -0.166 3.992 4.170 -0.020 0.000 0.243 39 I C 1.975 177.971 176.117 -0.202 0.000 1.085 39 I CA 1.548 62.789 61.300 -0.097 0.000 1.347 39 I CB -1.516 36.473 38.000 -0.018 0.000 1.044 39 I HN 0.678 nan 8.210 nan 0.000 0.408 40 D N 0.650 120.969 120.400 -0.135 0.000 2.144 40 D HA -0.166 4.462 4.640 -0.020 0.000 0.199 40 D C 2.118 178.336 176.300 -0.137 0.000 0.984 40 D CA 1.033 54.950 54.000 -0.138 0.000 0.834 40 D CB -0.047 40.712 40.800 -0.068 0.000 0.955 40 D HN 0.463 nan 8.370 nan 0.000 0.465 41 E N 0.122 120.261 120.200 -0.102 0.000 2.150 41 E HA -0.093 4.245 4.350 -0.020 0.000 0.193 41 E C 2.264 178.815 176.600 -0.082 0.000 0.985 41 E CA 0.363 56.729 56.400 -0.057 0.000 0.814 41 E CB 0.069 29.738 29.700 -0.051 0.000 0.752 41 E HN 0.311 nan 8.360 nan 0.000 0.466 42 I N 1.134 121.605 120.570 -0.165 0.000 2.315 42 I HA -0.247 3.911 4.170 -0.020 0.000 0.248 42 I C 2.515 178.472 176.117 -0.265 0.000 1.117 42 I CA 0.957 62.154 61.300 -0.172 0.000 1.404 42 I CB -0.105 37.795 38.000 -0.167 0.000 1.071 42 I HN -0.005 nan 8.210 nan 0.000 0.419 43 K N 0.641 120.745 120.400 -0.493 0.000 2.103 43 K HA -0.232 4.076 4.320 -0.020 0.000 0.207 43 K C 2.172 178.675 176.600 -0.162 0.000 1.048 43 K CA 1.326 57.307 56.287 -0.511 0.000 0.930 43 K CB 0.077 32.257 32.500 -0.533 0.000 0.716 43 K HN 0.228 nan 8.250 nan 0.000 0.444 44 Q N 0.594 120.336 119.800 -0.097 0.000 2.124 44 Q HA -0.135 4.193 4.340 -0.020 0.000 0.202 44 Q C 2.217 178.225 176.000 0.013 0.000 0.977 44 Q CA 1.348 57.140 55.803 -0.018 0.000 0.850 44 Q CB -0.268 28.479 28.738 0.014 0.000 0.901 44 Q HN 0.468 nan 8.270 nan 0.000 0.429 45 I N 0.330 120.918 120.570 0.030 0.000 2.179 45 I HA -0.275 3.883 4.170 -0.020 0.000 0.242 45 I C 2.242 178.388 176.117 0.048 0.000 1.088 45 I CA 0.750 62.088 61.300 0.063 0.000 1.357 45 I CB -0.311 37.746 38.000 0.095 0.000 1.051 45 I HN 0.135 nan 8.210 nan 0.000 0.409 46 L N 1.092 122.343 121.223 0.046 0.000 2.083 46 L HA -0.187 4.141 4.340 -0.020 0.000 0.209 46 L C 2.636 179.540 176.870 0.058 0.000 1.083 46 L CA 1.706 56.591 54.840 0.076 0.000 0.752 46 L CB -0.702 41.448 42.059 0.151 0.000 0.899 46 L HN 0.106 nan 8.230 nan 0.000 0.433 47 R N -1.346 119.178 120.500 0.041 0.000 2.120 47 R HA -0.157 4.171 4.340 -0.020 0.000 0.234 47 R C 1.781 178.093 176.300 0.019 0.000 1.123 47 R CA 1.402 57.522 56.100 0.032 0.000 0.975 47 R CB -0.087 30.226 30.300 0.020 0.000 0.866 47 R HN 0.284 nan 8.270 nan 0.000 0.446 48 M N 1.243 120.853 119.600 0.017 0.000 2.619 48 M HA -0.005 4.463 4.480 -0.020 0.000 0.251 48 M C 0.684 176.984 176.300 0.001 0.000 1.106 48 M CA 0.597 55.899 55.300 0.003 0.000 1.086 48 M CB -0.513 32.089 32.600 0.004 0.000 1.465 48 M HN 0.151 nan 8.290 nan 0.000 0.506 49 T N -1.914 112.648 114.554 0.013 0.000 2.788 49 T HA 0.198 4.536 4.350 -0.020 0.000 0.287 49 T C 1.093 175.793 174.700 0.000 0.000 1.007 49 T CA -0.365 61.739 62.100 0.008 0.000 1.005 49 T CB 1.896 70.776 68.868 0.021 0.000 1.012 49 T HN 0.132 nan 8.240 nan 0.000 0.530 50 E N -0.036 120.160 120.200 -0.007 0.000 2.244 50 E HA 0.041 4.379 4.350 -0.020 0.000 0.196 50 E C 0.782 177.379 176.600 -0.004 0.000 0.939 50 E CA 0.467 56.861 56.400 -0.010 0.000 0.884 50 E CB 0.238 29.926 29.700 -0.021 0.000 0.850 50 E HN 0.684 nan 8.360 nan 0.000 0.481 51 D N -0.042 120.357 120.400 -0.002 0.000 2.395 51 D HA 0.245 4.873 4.640 -0.020 0.000 0.213 51 D C 0.954 177.259 176.300 0.008 0.000 1.110 51 D CA 0.625 54.625 54.000 0.000 0.000 0.835 51 D CB 1.533 42.329 40.800 -0.006 0.000 0.965 51 D HN 0.170 nan 8.370 nan 0.000 0.505 52 G N 1.164 109.974 108.800 0.017 0.000 2.512 52 G HA2 -0.307 3.641 3.960 -0.020 0.000 0.210 52 G HA3 -0.307 3.641 3.960 -0.020 0.000 0.210 52 G C 1.099 176.020 174.900 0.034 0.000 1.295 52 G CA 0.232 45.349 45.100 0.028 0.000 0.934 52 G HN 0.092 nan 8.290 nan 0.000 0.554 53 T N -2.157 112.421 114.554 0.039 0.000 2.849 53 T HA -0.074 4.264 4.350 -0.020 0.000 0.270 53 T C 1.620 176.336 174.700 0.026 0.000 1.066 53 T CA 2.363 64.491 62.100 0.046 0.000 1.130 53 T CB -0.314 68.585 68.868 0.052 0.000 0.864 53 T HN 0.464 nan 8.240 nan 0.000 0.481 54 D N 1.541 121.947 120.400 0.010 0.000 2.221 54 D HA -0.064 4.564 4.640 -0.020 0.000 0.204 54 D C 2.153 178.445 176.300 -0.014 0.000 0.982 54 D CA 0.988 54.982 54.000 -0.010 0.000 0.857 54 D CB -0.264 40.528 40.800 -0.014 0.000 0.934 54 D HN 0.654 nan 8.370 nan 0.000 0.475 55 E N -0.249 119.951 120.200 -0.001 0.000 2.204 55 E HA -0.076 4.262 4.350 -0.020 0.000 0.194 55 E C 2.029 178.634 176.600 0.007 0.000 0.989 55 E CA 0.607 57.007 56.400 -0.001 0.000 0.824 55 E CB 0.127 29.830 29.700 0.005 0.000 0.756 55 E HN 0.501 nan 8.360 nan 0.000 0.477 56 I N -2.420 118.162 120.570 0.020 0.000 4.181 56 I HA 0.174 4.332 4.170 -0.020 0.000 0.331 56 I C 0.232 176.366 176.117 0.029 0.000 1.312 56 I CA -0.356 60.964 61.300 0.034 0.000 1.146 56 I CB 0.612 38.646 38.000 0.057 0.000 1.074 56 I HN -0.206 nan 8.210 nan 0.000 0.402 57 I N 2.224 122.798 120.570 0.008 0.000 2.395 57 I HA 0.138 4.296 4.170 -0.020 0.000 0.289 57 I C 0.552 176.616 176.117 -0.088 0.000 1.023 57 I CA 0.144 61.437 61.300 -0.010 0.000 1.350 57 I CB 1.367 39.361 38.000 -0.010 0.000 1.409 57 I HN 0.079 nan 8.210 nan 0.000 0.507 58 S N 4.404 120.062 115.700 -0.071 0.000 2.642 58 S HA 0.123 4.580 4.470 -0.020 0.000 0.309 58 S C 1.399 175.836 174.600 -0.270 0.000 1.125 58 S CA -0.503 57.634 58.200 -0.105 0.000 1.055 58 S CB -0.200 62.996 63.200 -0.007 0.000 1.157 58 S HN 0.779 nan 8.310 nan 0.000 0.513 59 T N 1.510 115.766 114.554 -0.498 0.000 3.035 59 T HA -0.003 4.335 4.350 -0.020 0.000 0.268 59 T C 1.892 176.367 174.700 -0.375 0.000 1.109 59 T CA 0.903 62.424 62.100 -0.966 0.000 1.119 59 T CB -0.306 68.050 68.868 -0.853 0.000 0.900 59 T HN 0.573 nan 8.240 nan 0.000 0.503 60 R N 1.600 121.999 120.500 -0.169 0.000 2.297 60 R HA 0.403 4.731 4.340 -0.020 0.000 0.197 60 R C 1.583 177.893 176.300 0.017 0.000 0.943 60 R CA 0.678 56.750 56.100 -0.046 0.000 1.038 60 R CB -1.016 29.261 30.300 -0.038 0.000 0.957 60 R HN 0.774 nan 8.270 nan 0.000 0.484 61 S N -0.582 115.139 115.700 0.035 0.000 2.572 61 S HA 0.391 4.849 4.470 -0.020 0.000 0.279 61 S C 1.667 176.337 174.600 0.116 0.000 1.341 61 S CA 0.191 58.441 58.200 0.082 0.000 1.043 61 S CB 1.525 64.791 63.200 0.109 0.000 0.887 61 S HN 0.636 nan 8.310 nan 0.000 0.516 62 K N 2.000 122.450 120.400 0.083 0.000 2.063 62 K HA -0.042 4.266 4.320 -0.020 0.000 0.208 62 K C 2.248 178.893 176.600 0.074 0.000 1.048 62 K CA 1.739 58.068 56.287 0.070 0.000 0.928 62 K CB -1.428 31.098 32.500 0.043 0.000 0.713 62 K HN 0.758 nan 8.250 nan 0.000 0.442 63 V N -0.243 119.722 119.914 0.085 0.000 2.407 63 V HA -0.106 4.002 4.120 -0.020 0.000 0.248 63 V C 2.143 178.256 176.094 0.033 0.000 1.055 63 V CA 2.181 64.509 62.300 0.047 0.000 1.049 63 V CB -0.477 31.394 31.823 0.080 0.000 0.662 63 V HN 0.622 nan 8.190 nan 0.000 0.455 64 F N 1.004 120.940 119.950 -0.022 0.000 2.134 64 F HA -0.203 4.318 4.527 -0.011 0.000 0.299 64 F C 2.401 178.181 175.800 -0.033 0.000 1.097 64 F CA 2.279 60.262 58.000 -0.028 0.000 1.264 64 F CB -0.214 38.783 39.000 -0.005 0.000 1.001 64 F HN 0.251 nan 8.300 nan 0.000 0.479 65 Q N 0.207 120.105 119.800 0.164 0.000 2.119 65 Q HA -0.188 4.140 4.340 -0.020 0.000 0.201 65 Q C 2.105 178.071 176.000 -0.056 0.000 0.972 65 Q CA 1.674 57.517 55.803 0.067 0.000 0.847 65 Q CB -0.265 28.536 28.738 0.106 0.000 0.903 65 Q HN 0.448 nan 8.270 nan 0.000 0.433 66 K N 0.606 120.972 120.400 -0.056 0.000 2.097 66 K HA -0.061 4.247 4.320 -0.020 0.000 0.205 66 K C 2.061 178.578 176.600 -0.138 0.000 1.050 66 K CA 0.842 57.083 56.287 -0.078 0.000 0.938 66 K CB -0.039 32.429 32.500 -0.054 0.000 0.718 66 K HN 0.170 nan 8.250 nan 0.000 0.442 67 L N 0.729 121.822 121.223 -0.216 0.000 2.141 67 L HA -0.107 4.221 4.340 -0.020 0.000 0.209 67 L C 0.506 177.227 176.870 -0.249 0.000 1.094 67 L CA 0.278 54.963 54.840 -0.260 0.000 0.763 67 L CB -0.696 41.154 42.059 -0.348 0.000 0.908 67 L HN 0.334 nan 8.230 nan 0.000 0.437 68 N N 0.246 118.759 118.700 -0.311 0.000 2.688 68 N HA -0.167 4.561 4.740 -0.020 0.000 0.258 68 N C -0.690 174.674 175.510 -0.244 0.000 1.016 68 N CA 0.693 53.581 53.050 -0.269 0.000 0.747 68 N CB -0.719 37.680 38.487 -0.147 0.000 0.895 68 N HN 0.238 nan 8.380 nan 0.000 0.543 69 V N -1.163 118.548 119.914 -0.338 0.000 2.667 69 V HA 0.613 4.721 4.120 -0.020 0.000 0.308 69 V C 0.501 176.490 176.094 -0.175 0.000 1.048 69 V CA -1.147 61.025 62.300 -0.214 0.000 0.928 69 V CB 2.030 33.742 31.823 -0.185 0.000 1.004 69 V HN 0.417 nan 8.190 nan 0.000 0.444 70 N N 3.086 121.738 118.700 -0.080 0.000 2.482 70 N HA 0.260 4.988 4.740 -0.020 0.000 0.242 70 N C 0.632 176.143 175.510 0.001 0.000 1.100 70 N CA -0.088 52.950 53.050 -0.021 0.000 0.946 70 N CB 1.146 39.626 38.487 -0.012 0.000 1.227 70 N HN 0.564 nan 8.380 nan 0.000 0.508 71 V N 2.653 122.595 119.914 0.046 0.000 2.392 71 V HA -0.197 3.911 4.120 -0.020 0.000 0.249 71 V C 1.942 178.058 176.094 0.037 0.000 1.059 71 V CA 1.512 63.849 62.300 0.062 0.000 1.051 71 V CB -0.445 31.469 31.823 0.151 0.000 0.658 71 V HN 0.642 nan 8.190 nan 0.000 0.455 72 E N 0.887 121.112 120.200 0.041 0.000 2.118 72 E HA -0.179 4.159 4.350 -0.020 0.000 0.195 72 E C 2.425 179.027 176.600 0.005 0.000 0.992 72 E CA 1.797 58.210 56.400 0.022 0.000 0.804 72 E CB -0.465 29.250 29.700 0.025 0.000 0.741 72 E HN 0.778 nan 8.360 nan 0.000 0.458 73 S N 0.175 115.876 115.700 0.001 0.000 2.558 73 S HA 0.042 4.500 4.470 -0.020 0.000 0.217 73 S C 1.242 175.832 174.600 -0.017 0.000 0.975 73 S CA -0.244 57.952 58.200 -0.008 0.000 0.912 73 S CB -0.469 62.727 63.200 -0.008 0.000 0.776 73 S HN 0.259 nan 8.310 nan 0.000 0.526 74 M N 0.655 120.243 119.600 -0.020 0.000 2.288 74 M HA 0.591 5.059 4.480 -0.020 0.000 0.334 74 M C -2.965 173.306 176.300 -0.049 0.000 1.150 74 M CA -1.847 53.434 55.300 -0.031 0.000 1.118 74 M CB -0.265 32.317 32.600 -0.030 0.000 1.501 74 M HN -0.243 nan 8.290 nan 0.000 0.462 75 P HA 0.040 nan 4.420 nan 0.000 0.268 75 P C 0.401 177.618 177.300 -0.138 0.000 1.205 75 P CA -0.402 62.651 63.100 -0.078 0.000 0.771 75 P CB 0.588 32.251 31.700 -0.063 0.000 0.858 76 L N 3.054 124.166 121.223 -0.185 0.000 2.043 76 L HA -0.246 4.082 4.340 -0.020 0.000 0.212 76 L C 1.924 178.421 176.870 -0.623 0.000 1.075 76 L CA 2.012 56.640 54.840 -0.353 0.000 0.752 76 L CB -0.880 40.988 42.059 -0.319 0.000 0.891 76 L HN 0.326 nan 8.230 nan 0.000 0.432 77 Q N -0.562 118.988 119.800 -0.416 0.000 2.226 77 Q HA -0.184 4.144 4.340 -0.020 0.000 0.204 77 Q C 1.887 177.791 176.000 -0.160 0.000 0.975 77 Q CA 1.536 57.157 55.803 -0.303 0.000 0.866 77 Q CB -0.503 28.192 28.738 -0.071 0.000 0.915 77 Q HN 0.588 nan 8.270 nan 0.000 0.440 78 D N 0.260 120.580 120.400 -0.133 0.000 2.183 78 D HA -0.087 4.541 4.640 -0.020 0.000 0.203 78 D C 1.899 178.175 176.300 -0.040 0.000 0.969 78 D CA 0.264 54.231 54.000 -0.054 0.000 0.842 78 D CB -0.058 40.717 40.800 -0.043 0.000 0.957 78 D HN 0.115 nan 8.370 nan 0.000 0.484 79 L N 0.180 121.337 121.223 -0.110 0.000 2.056 79 L HA -0.173 4.155 4.340 -0.020 0.000 0.207 79 L C 1.823 178.741 176.870 0.080 0.000 1.078 79 L CA 1.565 56.383 54.840 -0.037 0.000 0.749 79 L CB -0.744 41.266 42.059 -0.083 0.000 0.901 79 L HN -0.020 nan 8.230 nan 0.000 0.433 80 Y N 0.221 120.535 120.300 0.022 0.000 2.165 80 Y HA -0.181 4.356 4.550 -0.022 0.000 0.286 80 Y C 2.778 178.682 175.900 0.006 0.000 1.155 80 Y CA 1.305 59.413 58.100 0.013 0.000 1.164 80 Y CB -0.923 37.541 38.460 0.007 0.000 0.978 80 Y HN 0.215 nan 8.280 nan 0.000 0.513 81 R N -0.591 120.006 120.500 0.162 0.000 2.075 81 R HA -0.146 4.182 4.340 -0.020 0.000 0.232 81 R C 2.221 178.566 176.300 0.075 0.000 1.126 81 R CA 1.267 57.419 56.100 0.086 0.000 0.963 81 R CB -0.769 29.564 30.300 0.056 0.000 0.858 81 R HN 0.254 nan 8.270 nan 0.000 0.435 82 L N 1.112 122.395 121.223 0.100 0.000 2.042 82 L HA -0.154 4.174 4.340 -0.020 0.000 0.210 82 L C 1.996 178.971 176.870 0.175 0.000 1.076 82 L CA 1.691 56.625 54.840 0.157 0.000 0.749 82 L CB -0.168 41.965 42.059 0.124 0.000 0.893 82 L HN 0.129 nan 8.230 nan 0.000 0.432 83 I N -0.643 120.007 120.570 0.132 0.000 2.315 83 I HA -0.260 3.898 4.170 -0.020 0.000 0.248 83 I C 2.216 178.345 176.117 0.021 0.000 1.117 83 I CA 1.307 62.669 61.300 0.102 0.000 1.404 83 I CB -0.507 37.555 38.000 0.103 0.000 1.071 83 I HN 0.401 nan 8.210 nan 0.000 0.419 84 N N 1.295 119.998 118.700 0.005 0.000 2.104 84 N HA -0.234 4.494 4.740 -0.020 0.000 0.190 84 N C 1.700 177.144 175.510 -0.111 0.000 1.024 84 N CA 1.718 54.732 53.050 -0.060 0.000 0.853 84 N CB 0.012 38.481 38.487 -0.030 0.000 1.008 84 N HN 0.362 nan 8.380 nan 0.000 0.424 85 E N -1.841 118.282 120.200 -0.128 0.000 2.230 85 E HA -0.016 4.322 4.350 -0.020 0.000 0.192 85 E C -0.076 176.244 176.600 -0.467 0.000 0.987 85 E CA 0.573 56.790 56.400 -0.305 0.000 0.841 85 E CB 0.176 29.652 29.700 -0.372 0.000 0.783 85 E HN 0.517 nan 8.360 nan 0.000 0.481 86 H N -0.339 118.737 119.070 0.010 0.000 2.380 86 H HA 0.164 4.708 4.556 -0.020 0.000 0.231 86 H C -2.110 173.238 175.328 0.033 0.000 1.415 86 H CA -1.799 54.279 56.048 0.049 0.000 1.433 86 H CB 0.929 30.729 29.762 0.063 0.000 1.544 86 H HN 0.064 nan 8.280 nan 0.000 0.503 87 P HA -0.104 nan 4.420 nan 0.000 0.221 87 P C 1.855 179.197 177.300 0.069 0.000 1.145 87 P CA 0.984 64.013 63.100 -0.118 0.000 0.795 87 P CB 0.096 31.462 31.700 -0.557 0.000 0.775 88 G N -0.389 108.590 108.800 0.298 0.000 2.535 88 G HA2 -0.190 3.757 3.960 -0.020 0.000 0.218 88 G HA3 -0.190 3.757 3.960 -0.020 0.000 0.218 88 G C 1.340 176.366 174.900 0.210 0.000 1.122 88 G CA 0.139 45.446 45.100 0.344 0.000 0.769 88 G HN 0.269 nan 8.290 nan 0.000 0.549 89 L N -0.296 121.040 121.223 0.188 0.000 2.275 89 L HA 0.140 4.468 4.340 -0.020 0.000 0.215 89 L C 1.097 178.042 176.870 0.126 0.000 1.119 89 L CA 0.031 54.977 54.840 0.176 0.000 0.790 89 L CB -0.206 41.968 42.059 0.192 0.000 0.919 89 L HN 0.147 nan 8.230 nan 0.000 0.443 90 L N 0.077 121.364 121.223 0.107 0.000 2.371 90 L HA 0.164 4.492 4.340 -0.020 0.000 0.272 90 L C 0.730 177.649 176.870 0.082 0.000 1.124 90 L CA -0.276 54.614 54.840 0.083 0.000 0.816 90 L CB 0.623 42.721 42.059 0.066 0.000 1.129 90 L HN 0.077 nan 8.230 nan 0.000 0.448 91 R N 2.452 122.988 120.500 0.061 0.000 2.774 91 R HA 0.330 4.658 4.340 -0.020 0.000 0.269 91 R C -0.327 176.019 176.300 0.076 0.000 1.068 91 R CA -0.173 55.959 56.100 0.052 0.000 1.180 91 R CB 0.542 30.860 30.300 0.030 0.000 1.077 91 R HN 0.632 nan 8.270 nan 0.000 0.513 92 R N 1.021 121.565 120.500 0.075 0.000 2.707 92 R HA 0.509 4.837 4.340 -0.020 0.000 0.272 92 R C -2.975 173.373 176.300 0.080 0.000 1.011 92 R CA -1.971 54.183 56.100 0.090 0.000 0.893 92 R CB 1.946 32.310 30.300 0.107 0.000 1.233 92 R HN 0.367 nan 8.270 nan 0.000 0.464 93 P HA 0.350 nan 4.420 nan 0.000 0.282 93 P C -0.547 176.808 177.300 0.092 0.000 1.287 93 P CA -0.615 62.541 63.100 0.094 0.000 0.792 93 P CB 1.062 32.805 31.700 0.071 0.000 1.163 94 I N 0.375 121.015 120.570 0.117 0.000 2.436 94 I HA 0.379 4.537 4.170 -0.020 0.000 0.289 94 I C -0.036 176.080 176.117 -0.001 0.000 1.010 94 I CA -0.790 60.570 61.300 0.100 0.000 1.098 94 I CB 1.373 39.500 38.000 0.212 0.000 1.266 94 I HN 0.096 nan 8.210 nan 0.000 0.434 95 I N 7.661 128.212 120.570 -0.032 0.000 2.389 95 I HA 0.553 4.711 4.170 -0.020 0.000 0.288 95 I C -0.593 175.514 176.117 -0.017 0.000 0.999 95 I CA -0.491 60.726 61.300 -0.138 0.000 1.129 95 I CB 1.923 39.769 38.000 -0.258 0.000 1.288 95 I HN 0.470 nan 8.210 nan 0.000 0.444 96 I N 6.171 126.680 120.570 -0.101 0.000 2.918 96 I HA 0.501 4.659 4.170 -0.020 0.000 0.301 96 I C -2.007 174.108 176.117 -0.003 0.000 1.312 96 I CA -0.170 61.121 61.300 -0.015 0.000 1.007 96 I CB 2.517 40.459 38.000 -0.098 0.000 1.281 96 I HN 0.774 nan 8.210 nan 0.000 0.440 97 D N 3.865 124.295 120.400 0.049 0.000 2.838 97 D HA 0.218 4.846 4.640 -0.020 0.000 0.334 97 D C -0.411 175.877 176.300 -0.021 0.000 1.315 97 D CA -0.417 53.606 54.000 0.038 0.000 0.917 97 D CB 0.522 41.385 40.800 0.105 0.000 1.435 97 D HN 0.311 nan 8.370 nan 0.000 0.517 98 E N -0.911 119.255 120.200 -0.056 0.000 2.502 98 E HA 0.000 4.338 4.350 -0.020 0.000 0.194 98 E C 0.972 177.411 176.600 -0.269 0.000 1.062 98 E CA 0.528 56.865 56.400 -0.106 0.000 0.867 98 E CB 0.267 29.975 29.700 0.015 0.000 0.888 98 E HN 0.344 nan 8.360 nan 0.000 0.510 99 K N 1.218 121.371 120.400 -0.412 0.000 2.214 99 K HA 0.018 4.326 4.320 -0.020 0.000 0.201 99 K C 0.784 177.255 176.600 -0.215 0.000 1.049 99 K CA 0.603 56.661 56.287 -0.381 0.000 0.978 99 K CB 0.472 32.693 32.500 -0.464 0.000 0.842 99 K HN 0.035 nan 8.250 nan 0.000 0.474 100 R N -0.929 119.469 120.500 -0.170 0.000 2.734 100 R HA 0.529 4.857 4.340 -0.020 0.000 0.271 100 R C -1.856 174.413 176.300 -0.053 0.000 1.021 100 R CA -1.069 54.930 56.100 -0.168 0.000 0.893 100 R CB 0.644 30.733 30.300 -0.353 0.000 1.244 100 R HN 0.004 nan 8.270 nan 0.000 0.464 101 L N 1.074 122.270 121.223 -0.046 0.000 2.410 101 L HA 0.498 4.826 4.340 -0.020 0.000 0.270 101 L C -1.560 175.335 176.870 0.042 0.000 0.983 101 L CA -0.256 54.608 54.840 0.039 0.000 0.822 101 L CB 2.243 44.311 42.059 0.015 0.000 1.285 101 L HN 0.816 nan 8.230 nan 0.000 0.409 102 Q N 3.361 123.241 119.800 0.133 0.000 2.321 102 Q HA 0.694 5.022 4.340 -0.020 0.000 0.270 102 Q C -2.052 173.983 176.000 0.058 0.000 1.032 102 Q CA -0.501 55.360 55.803 0.097 0.000 0.784 102 Q CB 2.135 31.017 28.738 0.239 0.000 1.264 102 Q HN 0.532 nan 8.270 nan 0.000 0.448 103 V N 4.051 123.979 119.914 0.024 0.000 2.384 103 V HA 0.935 5.043 4.120 -0.020 0.000 0.287 103 V C 0.422 176.525 176.094 0.015 0.000 1.020 103 V CA 0.242 62.559 62.300 0.028 0.000 0.850 103 V CB 0.753 32.590 31.823 0.022 0.000 0.987 103 V HN 1.014 nan 8.190 nan 0.000 0.436 104 G N 3.810 112.632 108.800 0.036 0.000 2.781 104 G HA2 -0.193 3.755 3.960 -0.020 0.000 0.683 104 G HA3 -0.193 3.755 3.960 -0.020 0.000 0.683 104 G C -1.185 173.750 174.900 0.057 0.000 1.390 104 G CA -0.396 44.731 45.100 0.046 0.000 0.850 104 G HN 1.182 nan 8.290 nan 0.000 0.557 105 Y N 2.160 122.429 120.300 -0.051 0.000 2.335 105 Y HA 0.666 5.206 4.550 -0.017 0.000 0.339 105 Y C 0.059 175.904 175.900 -0.091 0.000 0.987 105 Y CA -1.021 57.028 58.100 -0.084 0.000 1.140 105 Y CB 1.233 39.655 38.460 -0.064 0.000 1.173 105 Y HN 0.693 nan 8.280 nan 0.000 0.486 106 N N 5.442 123.702 118.700 -0.733 0.000 2.519 106 N HA 0.066 4.794 4.740 -0.020 0.000 0.286 106 N C 0.327 175.319 175.510 -0.863 0.000 1.079 106 N CA -0.173 52.513 53.050 -0.608 0.000 0.878 106 N CB 1.555 39.848 38.487 -0.324 0.000 1.375 106 N HN 0.957 nan 8.380 nan 0.000 0.514 107 E N 2.168 121.870 120.200 -0.831 0.000 2.219 107 E HA -0.169 4.169 4.350 -0.020 0.000 0.198 107 E C 0.371 176.739 176.600 -0.387 0.000 0.998 107 E CA 1.766 57.807 56.400 -0.598 0.000 0.818 107 E CB 0.393 29.978 29.700 -0.192 0.000 0.741 107 E HN 0.559 nan 8.360 nan 0.000 0.477 108 D N -0.329 119.892 120.400 -0.299 0.000 2.197 108 D HA -0.072 4.556 4.640 -0.020 0.000 0.212 108 D C 1.631 177.792 176.300 -0.232 0.000 0.963 108 D CA 0.705 54.586 54.000 -0.198 0.000 0.864 108 D CB -0.120 40.599 40.800 -0.134 0.000 1.009 108 D HN 0.305 nan 8.370 nan 0.000 0.479 109 E N 0.884 120.926 120.200 -0.265 0.000 2.153 109 E HA -0.095 4.243 4.350 -0.020 0.000 0.194 109 E C 2.198 178.627 176.600 -0.285 0.000 0.988 109 E CA 0.229 56.485 56.400 -0.240 0.000 0.811 109 E CB 0.048 29.622 29.700 -0.209 0.000 0.746 109 E HN 0.225 nan 8.360 nan 0.000 0.466 110 I N 1.249 121.559 120.570 -0.434 0.000 2.614 110 I HA -0.206 3.952 4.170 -0.020 0.000 0.258 110 I C 1.730 177.526 176.117 -0.534 0.000 1.189 110 I CA 0.716 61.707 61.300 -0.515 0.000 1.462 110 I CB 0.059 37.458 38.000 -1.002 0.000 1.092 110 I HN 0.002 nan 8.210 nan 0.000 0.442 111 R N 0.317 120.582 120.500 -0.392 0.000 2.341 111 R HA -0.108 4.220 4.340 -0.020 0.000 0.213 111 R C 1.906 178.217 176.300 0.019 0.000 1.082 111 R CA 0.500 56.582 56.100 -0.029 0.000 1.017 111 R CB -0.337 29.976 30.300 0.023 0.000 0.860 111 R HN 0.415 nan 8.270 nan 0.000 0.473 112 R N -0.272 120.151 120.500 -0.128 0.000 2.237 112 R HA -0.057 4.271 4.340 -0.020 0.000 0.219 112 R C 0.989 177.153 176.300 -0.227 0.000 1.080 112 R CA 0.924 56.899 56.100 -0.210 0.000 0.995 112 R CB -0.042 30.045 30.300 -0.354 0.000 0.875 112 R HN 0.210 nan 8.270 nan 0.000 0.462 113 F N 0.555 120.517 119.950 0.020 0.000 2.789 113 F HA 0.108 4.621 4.527 -0.023 0.000 0.300 113 F C 0.820 176.724 175.800 0.174 0.000 1.132 113 F CA -0.069 57.992 58.000 0.101 0.000 1.404 113 F CB 0.159 39.243 39.000 0.141 0.000 1.114 113 F HN -0.138 nan 8.300 nan 0.000 0.584 114 L N 2.678 124.100 121.223 0.332 0.000 2.426 114 L HA 0.157 4.485 4.340 -0.020 0.000 0.271 114 L C -1.566 175.388 176.870 0.139 0.000 1.169 114 L CA -1.847 53.131 54.840 0.230 0.000 0.836 114 L CB -0.001 42.170 42.059 0.186 0.000 1.112 114 L HN -0.114 nan 8.230 nan 0.000 0.465 115 P HA 0.213 nan 4.420 nan 0.000 0.276 115 P C -0.982 176.354 177.300 0.061 0.000 1.261 115 P CA -0.724 62.426 63.100 0.083 0.000 0.800 115 P CB 0.675 32.422 31.700 0.078 0.000 1.066 116 R N 0.653 121.181 120.500 0.046 0.000 2.442 116 R HA 0.274 4.602 4.340 -0.020 0.000 0.291 116 R C 0.279 176.599 176.300 0.034 0.000 1.069 116 R CA -0.115 56.006 56.100 0.035 0.000 1.022 116 R CB 0.263 30.579 30.300 0.026 0.000 0.976 116 R HN 0.330 nan 8.270 nan 0.000 0.443 117 K N 2.547 122.966 120.400 0.031 0.000 2.376 117 K HA 0.211 4.519 4.320 -0.020 0.000 0.257 117 K C -0.463 176.150 176.600 0.022 0.000 0.939 117 K CA -0.631 55.672 56.287 0.028 0.000 0.809 117 K CB 1.445 33.964 32.500 0.033 0.000 1.121 117 K HN 0.271 nan 8.250 nan 0.000 0.425 118 V N 0.000 119.925 119.914 0.018 0.000 2.409 118 V HA 0.000 4.108 4.120 -0.020 0.000 0.244 118 V CA 0.000 62.309 62.300 0.015 0.000 1.235 118 V CB 0.000 31.830 31.823 0.012 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556