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 1lo8_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARSITMQQRI EFGDCDPAGI VWYPNYHRWL DAASRNYFIK CGLPPWRQTV DATA SEQUENCE VERGIVGTPI VSCNASFVCT ASYDDVLTIE TCIKEWRRKS FVQRHSVSRT DATA SEQUENCE TPGGDVQLVM RADEIRVFAM NDGERLRAIE VPADYIELCS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.629 177.584 0.074 0.000 1.274 2 A CA 0.000 52.069 52.037 0.053 0.000 0.836 2 A CB 0.000 19.040 19.000 0.066 0.000 0.831 3 R N 0.848 121.424 120.500 0.127 0.000 2.446 3 R HA 0.421 4.757 4.340 -0.007 0.000 0.325 3 R C -0.211 176.214 176.300 0.208 0.000 0.997 3 R CA 1.145 57.333 56.100 0.147 0.000 1.010 3 R CB 0.108 30.507 30.300 0.165 0.000 0.946 3 R HN 0.869 nan 8.270 nan 0.000 0.422 4 S N 5.811 121.590 115.700 0.131 0.000 2.472 4 S HA 0.538 5.004 4.470 -0.007 0.000 0.303 4 S C -0.285 174.384 174.600 0.116 0.000 1.099 4 S CA -0.911 57.367 58.200 0.130 0.000 1.077 4 S CB 0.743 63.977 63.200 0.055 0.000 1.031 4 S HN 0.560 nan 8.310 nan 0.000 0.487 5 I N 3.535 124.201 120.570 0.161 0.000 2.530 5 I HA 0.384 4.550 4.170 -0.007 0.000 0.297 5 I C -0.053 176.114 176.117 0.084 0.000 1.011 5 I CA -0.574 60.785 61.300 0.099 0.000 1.107 5 I CB 2.030 40.084 38.000 0.090 0.000 1.285 5 I HN 0.549 nan 8.210 nan 0.000 0.436 6 T N 6.894 121.477 114.554 0.048 0.000 2.856 6 T HA 0.760 5.106 4.350 -0.007 0.000 0.283 6 T C -0.252 174.466 174.700 0.030 0.000 1.008 6 T CA -0.628 61.495 62.100 0.039 0.000 0.997 6 T CB 1.915 70.796 68.868 0.022 0.000 0.992 6 T HN 0.660 nan 8.240 nan 0.000 0.454 7 M N 1.233 120.850 119.600 0.028 0.000 2.520 7 M HA 0.611 5.087 4.480 -0.007 0.000 0.283 7 M C -1.728 174.564 176.300 -0.014 0.000 1.237 7 M CA -0.955 54.352 55.300 0.011 0.000 0.885 7 M CB 2.208 34.823 32.600 0.025 0.000 1.727 7 M HN 0.303 nan 8.290 nan 0.000 0.468 8 Q N 1.538 121.316 119.800 -0.036 0.000 2.257 8 Q HA 0.602 4.938 4.340 -0.007 0.000 0.262 8 Q C -1.487 174.438 176.000 -0.126 0.000 0.997 8 Q CA -0.786 54.974 55.803 -0.071 0.000 0.873 8 Q CB 2.511 31.216 28.738 -0.055 0.000 1.312 8 Q HN 0.693 nan 8.270 nan 0.000 0.450 9 Q N 1.506 121.182 119.800 -0.206 0.000 2.268 9 Q HA 0.288 4.624 4.340 -0.007 0.000 0.266 9 Q C -1.831 173.948 176.000 -0.368 0.000 1.006 9 Q CA -0.398 55.190 55.803 -0.359 0.000 0.824 9 Q CB 1.663 30.017 28.738 -0.641 0.000 1.306 9 Q HN 0.544 nan 8.270 nan 0.000 0.424 10 R N 4.203 124.542 120.500 -0.268 0.000 2.297 10 R HA 0.534 4.870 4.340 -0.007 0.000 0.308 10 R C -0.583 175.607 176.300 -0.184 0.000 1.029 10 R CA -0.386 55.609 56.100 -0.174 0.000 0.929 10 R CB 0.626 30.885 30.300 -0.069 0.000 1.046 10 R HN 0.745 nan 8.270 nan 0.000 0.461 11 I N 4.089 124.588 120.570 -0.118 0.000 2.441 11 I HA 0.130 4.296 4.170 -0.007 0.000 0.287 11 I C 0.403 176.615 176.117 0.158 0.000 1.049 11 I CA -0.209 61.097 61.300 0.011 0.000 1.381 11 I CB 1.141 39.181 38.000 0.066 0.000 1.409 11 I HN 0.480 nan 8.210 nan 0.000 0.523 12 E N 4.159 124.491 120.200 0.219 0.000 2.232 12 E HA 0.138 4.484 4.350 -0.007 0.000 0.265 12 E C 0.400 177.149 176.600 0.248 0.000 1.001 12 E CA -0.620 55.915 56.400 0.224 0.000 0.870 12 E CB 1.208 31.014 29.700 0.177 0.000 1.175 12 E HN 0.513 nan 8.360 nan 0.000 0.407 13 F N 1.610 121.531 119.950 -0.048 0.000 2.126 13 F HA -0.099 4.423 4.527 -0.009 0.000 0.299 13 F C 1.820 177.555 175.800 -0.108 0.000 1.096 13 F CA 2.251 60.072 58.000 -0.298 0.000 1.255 13 F CB -0.206 38.498 39.000 -0.493 0.000 0.997 13 F HN 0.585 nan 8.300 nan 0.000 0.479 14 G N -0.728 108.119 108.800 0.078 0.000 2.559 14 G HA2 -0.187 3.770 3.960 -0.007 0.000 0.216 14 G HA3 -0.187 3.770 3.960 -0.007 0.000 0.216 14 G C 1.136 176.028 174.900 -0.014 0.000 1.126 14 G CA 0.780 45.872 45.100 -0.012 0.000 0.778 14 G HN 0.342 nan 8.290 nan 0.000 0.543 15 D N -0.375 120.062 120.400 0.062 0.000 2.355 15 D HA 0.054 4.690 4.640 -0.007 0.000 0.218 15 D C 0.816 177.157 176.300 0.069 0.000 1.004 15 D CA 0.208 54.267 54.000 0.099 0.000 0.880 15 D CB 0.187 41.145 40.800 0.264 0.000 0.911 15 D HN 0.172 nan 8.370 nan 0.000 0.528 16 C N 1.700 120.995 119.300 -0.008 0.000 2.351 16 C HA 0.365 4.821 4.460 -0.007 0.000 0.359 16 C C 0.562 175.479 174.990 -0.122 0.000 1.193 16 C CA -0.962 58.044 59.018 -0.019 0.000 2.270 16 C CB 1.405 29.143 27.740 -0.003 0.000 2.369 16 C HN 0.329 nan 8.230 nan 0.000 0.553 17 D N 1.035 121.390 120.400 -0.076 0.000 2.549 17 D HA 0.391 5.027 4.640 -0.007 0.000 0.270 17 D C -2.160 174.048 176.300 -0.153 0.000 1.181 17 D CA -1.439 52.452 54.000 -0.183 0.000 1.070 17 D CB -0.489 40.208 40.800 -0.173 0.000 1.154 17 D HN 0.149 nan 8.370 nan 0.000 0.602 18 P HA 0.023 nan 4.420 nan 0.000 0.222 18 P C 0.919 178.189 177.300 -0.051 0.000 1.147 18 P CA 1.460 64.497 63.100 -0.105 0.000 0.790 18 P CB -0.138 31.502 31.700 -0.100 0.000 0.780 19 A N -0.676 122.125 122.820 -0.032 0.000 2.235 19 A HA 0.360 4.676 4.320 -0.007 0.000 0.208 19 A C 1.778 179.375 177.584 0.021 0.000 1.172 19 A CA 0.931 52.970 52.037 0.004 0.000 0.786 19 A CB -1.348 17.666 19.000 0.024 0.000 0.804 19 A HN 0.262 nan 8.150 nan 0.000 0.479 20 G N -0.809 108.000 108.800 0.015 0.000 2.179 20 G HA2 -0.249 3.708 3.960 -0.007 0.000 0.260 20 G HA3 -0.249 3.708 3.960 -0.007 0.000 0.260 20 G C 0.275 175.220 174.900 0.074 0.000 0.977 20 G CA 0.477 45.608 45.100 0.052 0.000 0.641 20 G HN 1.325 nan 8.290 nan 0.000 0.533 21 I N -2.436 118.177 120.570 0.072 0.000 3.067 21 I HA 0.812 4.978 4.170 -0.007 0.000 0.312 21 I C 0.655 176.842 176.117 0.116 0.000 1.073 21 I CA -1.588 59.773 61.300 0.101 0.000 1.016 21 I CB 1.702 39.768 38.000 0.110 0.000 1.227 21 I HN -0.132 nan 8.210 nan 0.000 0.456 22 V N 2.368 122.360 119.914 0.129 0.000 2.557 22 V HA -0.156 3.960 4.120 -0.007 0.000 0.301 22 V C -0.395 175.749 176.094 0.082 0.000 1.026 22 V CA 0.480 62.821 62.300 0.068 0.000 1.137 22 V CB -0.216 31.585 31.823 -0.036 0.000 0.917 22 V HN 0.704 nan 8.190 nan 0.000 0.484 23 W N 7.602 128.810 121.300 -0.152 0.000 2.356 23 W HA 0.293 4.948 4.660 -0.008 0.000 0.311 23 W C 1.171 177.555 176.519 -0.225 0.000 1.328 23 W CA -1.223 56.029 57.345 -0.155 0.000 1.251 23 W CB 0.048 29.397 29.460 -0.184 0.000 1.280 23 W HN 0.777 nan 8.180 nan 0.000 0.524 24 Y N 6.128 126.164 120.300 -0.440 0.000 2.096 24 Y HA -0.232 4.313 4.550 -0.007 0.000 0.278 24 Y C -0.867 174.772 175.900 -0.435 0.000 1.192 24 Y CA 1.879 59.748 58.100 -0.387 0.000 1.143 24 Y CB -2.340 35.830 38.460 -0.484 0.000 0.963 24 Y HN 0.292 nan 8.280 nan 0.000 0.505 25 P HA -0.102 nan 4.420 nan 0.000 0.228 25 P C 0.665 177.619 177.300 -0.577 0.000 1.151 25 P CA 1.552 64.187 63.100 -0.776 0.000 0.770 25 P CB -0.096 30.930 31.700 -1.123 0.000 0.786 26 N N -1.143 117.122 118.700 -0.726 0.000 2.216 26 N HA -0.132 4.604 4.740 -0.007 0.000 0.183 26 N C 1.626 176.392 175.510 -1.240 0.000 1.017 26 N CA 1.119 53.566 53.050 -1.005 0.000 0.861 26 N CB -0.781 37.074 38.487 -1.053 0.000 0.986 26 N HN 0.246 nan 8.380 nan 0.000 0.428 27 Y N 1.429 121.374 120.300 -0.591 0.000 2.165 27 Y HA -0.138 4.407 4.550 -0.009 0.000 0.286 27 Y C 2.505 178.212 175.900 -0.322 0.000 1.155 27 Y CA 1.104 59.045 58.100 -0.265 0.000 1.164 27 Y CB -0.782 37.644 38.460 -0.057 0.000 0.978 27 Y HN 0.280 nan 8.280 nan 0.000 0.513 28 H N -0.110 118.959 119.070 -0.002 0.000 2.421 28 H HA -0.078 4.475 4.556 -0.006 0.000 0.298 28 H C 2.196 177.452 175.328 -0.121 0.000 1.087 28 H CA 1.345 57.365 56.048 -0.046 0.000 1.330 28 H CB -0.035 29.696 29.762 -0.051 0.000 1.388 28 H HN 0.392 nan 8.280 nan 0.000 0.526 29 R N -0.135 120.255 120.500 -0.184 0.000 2.066 29 R HA -0.134 4.202 4.340 -0.007 0.000 0.232 29 R C 2.288 178.556 176.300 -0.054 0.000 1.131 29 R CA 1.127 57.111 56.100 -0.194 0.000 0.955 29 R CB -0.142 29.918 30.300 -0.400 0.000 0.851 29 R HN 0.354 nan 8.270 nan 0.000 0.432 30 W N 1.184 122.491 121.300 0.012 0.000 2.388 30 W HA -0.018 4.648 4.660 0.009 0.000 0.294 30 W C 2.018 178.508 176.519 -0.048 0.000 1.212 30 W CA 0.453 57.800 57.345 0.003 0.000 1.271 30 W CB -0.855 28.620 29.460 0.026 0.000 1.126 30 W HN 0.072 nan 8.180 nan 0.000 0.535 31 L N -0.092 121.179 121.223 0.080 0.000 2.083 31 L HA -0.214 4.122 4.340 -0.007 0.000 0.209 31 L C 2.094 178.891 176.870 -0.121 0.000 1.083 31 L CA 1.784 56.489 54.840 -0.224 0.000 0.752 31 L CB -0.903 40.954 42.059 -0.336 0.000 0.899 31 L HN -0.084 nan 8.230 nan 0.000 0.433 32 D N 0.034 120.452 120.400 0.030 0.000 2.144 32 D HA -0.129 4.507 4.640 -0.007 0.000 0.200 32 D C 2.141 178.531 176.300 0.149 0.000 0.978 32 D CA 1.194 55.255 54.000 0.100 0.000 0.833 32 D CB 0.227 41.086 40.800 0.098 0.000 0.961 32 D HN 0.233 nan 8.370 nan 0.000 0.470 33 A N 0.267 123.174 122.820 0.146 0.000 1.929 33 A HA 0.127 4.443 4.320 -0.007 0.000 0.216 33 A C 2.296 179.971 177.584 0.153 0.000 1.176 33 A CA 1.727 53.860 52.037 0.159 0.000 0.628 33 A CB -0.795 18.312 19.000 0.179 0.000 0.816 33 A HN 0.277 nan 8.150 nan 0.000 0.444 34 A N -0.693 122.207 122.820 0.133 0.000 1.969 34 A HA -0.038 4.278 4.320 -0.007 0.000 0.218 34 A C 2.422 180.144 177.584 0.230 0.000 1.169 34 A CA 1.952 54.078 52.037 0.149 0.000 0.635 34 A CB -0.770 18.288 19.000 0.098 0.000 0.810 34 A HN 0.575 nan 8.150 nan 0.000 0.445 35 S N -0.519 115.337 115.700 0.260 0.000 2.348 35 S HA -0.197 4.269 4.470 -0.007 0.000 0.221 35 S C 2.238 177.035 174.600 0.328 0.000 1.033 35 S CA 1.570 59.958 58.200 0.314 0.000 1.010 35 S CB -0.344 63.062 63.200 0.343 0.000 0.891 35 S HN 0.615 nan 8.310 nan 0.000 0.442 36 R N 0.560 121.278 120.500 0.363 0.000 2.073 36 R HA -0.037 4.299 4.340 -0.007 0.000 0.229 36 R C 2.327 178.754 176.300 0.212 0.000 1.120 36 R CA 1.478 57.809 56.100 0.385 0.000 0.967 36 R CB -0.524 29.935 30.300 0.265 0.000 0.862 36 R HN 0.531 nan 8.270 nan 0.000 0.436 37 N N -0.024 118.767 118.700 0.151 0.000 2.094 37 N HA -0.278 4.458 4.740 -0.007 0.000 0.191 37 N C 1.612 177.167 175.510 0.075 0.000 1.023 37 N CA 1.746 54.848 53.050 0.087 0.000 0.857 37 N CB -0.390 38.150 38.487 0.087 0.000 1.013 37 N HN 0.317 nan 8.380 nan 0.000 0.426 38 Y N -0.216 120.057 120.300 -0.046 0.000 2.128 38 Y HA -0.225 4.320 4.550 -0.008 0.000 0.284 38 Y C 1.642 177.453 175.900 -0.149 0.000 1.154 38 Y CA 1.929 59.938 58.100 -0.151 0.000 1.149 38 Y CB -0.620 37.640 38.460 -0.333 0.000 0.976 38 Y HN 0.065 nan 8.280 nan 0.000 0.505 39 F N -0.182 119.865 119.950 0.162 0.000 2.146 39 F HA -0.238 4.285 4.527 -0.006 0.000 0.298 39 F C 2.387 178.104 175.800 -0.139 0.000 1.096 39 F CA 1.048 59.062 58.000 0.024 0.000 1.275 39 F CB -0.807 38.285 39.000 0.154 0.000 1.008 39 F HN 0.069 nan 8.300 nan 0.000 0.480 40 I N 0.095 120.688 120.570 0.038 0.000 2.099 40 I HA -0.276 3.890 4.170 -0.007 0.000 0.239 40 I C 2.279 178.351 176.117 -0.074 0.000 1.066 40 I CA 1.417 62.680 61.300 -0.062 0.000 1.324 40 I CB -0.965 36.988 38.000 -0.080 0.000 1.037 40 I HN 0.072 nan 8.210 nan 0.000 0.401 41 K N 0.433 120.778 120.400 -0.091 0.000 2.362 41 K HA -0.153 4.163 4.320 -0.007 0.000 0.202 41 K C 1.885 178.392 176.600 -0.155 0.000 1.045 41 K CA 0.922 57.141 56.287 -0.113 0.000 0.936 41 K CB -0.714 31.719 32.500 -0.112 0.000 0.747 41 K HN 0.431 nan 8.250 nan 0.000 0.467 42 C N -0.478 118.700 119.300 -0.204 0.000 2.791 42 C HA 0.267 4.723 4.460 -0.007 0.000 0.270 42 C C 1.558 176.501 174.990 -0.079 0.000 1.257 42 C CA 0.283 59.186 59.018 -0.192 0.000 1.699 42 C CB -0.657 26.900 27.740 -0.305 0.000 1.904 42 C HN 0.691 nan 8.230 nan 0.000 0.603 43 G N 0.247 109.009 108.800 -0.062 0.000 2.201 43 G HA2 -0.170 3.786 3.960 -0.007 0.000 0.212 43 G HA3 -0.170 3.786 3.960 -0.007 0.000 0.212 43 G C -0.110 174.769 174.900 -0.035 0.000 0.994 43 G CA -0.357 44.721 45.100 -0.037 0.000 0.644 43 G HN 0.328 nan 8.290 nan 0.000 0.508 44 L N 2.227 123.416 121.223 -0.057 0.000 2.473 44 L HA 0.505 4.841 4.340 -0.007 0.000 0.268 44 L C -1.431 175.377 176.870 -0.102 0.000 1.215 44 L CA -1.339 53.436 54.840 -0.108 0.000 0.823 44 L CB -0.097 41.797 42.059 -0.276 0.000 1.099 44 L HN -0.040 nan 8.230 nan 0.000 0.483 45 P HA 0.272 nan 4.420 nan 0.000 0.276 45 P C -2.621 174.592 177.300 -0.145 0.000 1.252 45 P CA -1.471 61.599 63.100 -0.050 0.000 0.802 45 P CB -0.179 31.543 31.700 0.037 0.000 1.035 46 P HA 0.021 nan 4.420 nan 0.000 0.272 46 P C 0.570 177.838 177.300 -0.052 0.000 1.223 46 P CA -0.125 62.812 63.100 -0.271 0.000 0.784 46 P CB 0.457 32.066 31.700 -0.152 0.000 0.923 47 W N 0.970 122.310 121.300 0.066 0.000 2.305 47 W HA -0.205 4.454 4.660 -0.001 0.000 0.308 47 W C 2.647 179.204 176.519 0.064 0.000 1.226 47 W CA 0.307 57.696 57.345 0.073 0.000 1.253 47 W CB -0.807 28.698 29.460 0.075 0.000 1.146 47 W HN 0.424 nan 8.180 nan 0.000 0.507 48 R N 0.771 121.419 120.500 0.245 0.000 2.134 48 R HA -0.309 4.027 4.340 -0.007 0.000 0.248 48 R C 2.295 178.675 176.300 0.133 0.000 1.143 48 R CA 2.411 58.603 56.100 0.154 0.000 0.957 48 R CB -0.569 29.786 30.300 0.091 0.000 0.867 48 R HN 0.344 nan 8.270 nan 0.000 0.441 49 Q N -0.726 119.148 119.800 0.123 0.000 2.123 49 Q HA -0.103 4.233 4.340 -0.007 0.000 0.196 49 Q C 1.851 177.935 176.000 0.141 0.000 0.958 49 Q CA 1.769 57.635 55.803 0.106 0.000 0.841 49 Q CB 0.101 28.883 28.738 0.073 0.000 0.915 49 Q HN 0.512 nan 8.270 nan 0.000 0.455 50 T N -1.661 113.021 114.554 0.213 0.000 2.881 50 T HA -0.109 4.237 4.350 -0.007 0.000 0.270 50 T C 1.763 176.578 174.700 0.191 0.000 1.068 50 T CA 1.142 63.391 62.100 0.247 0.000 1.131 50 T CB -0.478 68.639 68.868 0.414 0.000 0.871 50 T HN 0.162 nan 8.240 nan 0.000 0.479 51 V N 0.455 120.481 119.914 0.186 0.000 2.667 51 V HA -0.010 4.106 4.120 -0.007 0.000 0.252 51 V C 2.442 178.590 176.094 0.089 0.000 1.065 51 V CA 1.165 63.540 62.300 0.126 0.000 1.083 51 V CB -0.340 31.555 31.823 0.120 0.000 0.692 51 V HN 0.473 nan 8.190 nan 0.000 0.468 52 V N 1.367 121.334 119.914 0.088 0.000 2.302 52 V HA -0.168 3.948 4.120 -0.007 0.000 0.243 52 V C 2.542 178.667 176.094 0.053 0.000 1.036 52 V CA 2.207 64.545 62.300 0.063 0.000 1.020 52 V CB -0.450 31.408 31.823 0.059 0.000 0.657 52 V HN 0.857 nan 8.190 nan 0.000 0.453 53 E N 2.019 122.256 120.200 0.062 0.000 2.047 53 E HA -0.229 4.117 4.350 -0.007 0.000 0.191 53 E C 1.937 178.559 176.600 0.036 0.000 0.987 53 E CA 1.542 57.970 56.400 0.048 0.000 0.799 53 E CB -0.227 29.508 29.700 0.058 0.000 0.752 53 E HN 0.689 nan 8.360 nan 0.000 0.449 54 R N -0.930 119.600 120.500 0.050 0.000 2.549 54 R HA 0.356 4.692 4.340 -0.007 0.000 0.361 54 R C 1.080 177.398 176.300 0.029 0.000 0.969 54 R CA 0.233 56.347 56.100 0.024 0.000 1.158 54 R CB 0.821 31.116 30.300 -0.008 0.000 1.456 54 R HN 0.275 nan 8.270 nan 0.000 0.540 55 G N 1.869 110.698 108.800 0.049 0.000 2.205 55 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.261 55 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.261 55 G C 0.196 175.127 174.900 0.052 0.000 0.980 55 G CA 0.254 45.379 45.100 0.043 0.000 0.632 55 G HN 0.305 nan 8.290 nan 0.000 0.533 56 I N 2.196 122.816 120.570 0.083 0.000 2.578 56 I HA 0.181 4.347 4.170 -0.007 0.000 0.286 56 I C 1.986 178.134 176.117 0.051 0.000 1.126 56 I CA 0.374 61.728 61.300 0.091 0.000 1.380 56 I CB 1.125 39.243 38.000 0.196 0.000 1.408 56 I HN 0.174 nan 8.210 nan 0.000 0.532 57 V N 3.489 123.369 119.914 -0.057 0.000 3.406 57 V HA 0.533 4.649 4.120 -0.007 0.000 0.263 57 V C 0.857 176.708 176.094 -0.406 0.000 1.172 57 V CA 0.862 63.108 62.300 -0.091 0.000 1.140 57 V CB -0.661 31.121 31.823 -0.067 0.000 0.784 57 V HN 0.960 nan 8.190 nan 0.000 0.467 58 G N 0.484 108.797 108.800 -0.812 0.000 2.339 58 G HA2 0.331 4.287 3.960 -0.007 0.000 0.275 58 G HA3 0.331 4.287 3.960 -0.007 0.000 0.275 58 G C -0.287 173.989 174.900 -1.040 0.000 1.323 58 G CA 0.075 44.116 45.100 -1.766 0.000 0.927 58 G HN 1.041 nan 8.290 nan 0.000 0.486 59 T N 0.077 114.187 114.554 -0.740 0.000 3.327 59 T HA 0.665 5.011 4.350 -0.007 0.000 0.373 59 T C -2.594 171.980 174.700 -0.211 0.000 1.589 59 T CA -1.259 60.582 62.100 -0.432 0.000 1.497 59 T CB 1.412 70.095 68.868 -0.308 0.000 1.032 59 T HN 0.485 nan 8.240 nan 0.000 0.640 60 P HA 0.213 nan 4.420 nan 0.000 0.268 60 P C 0.046 177.264 177.300 -0.137 0.000 1.208 60 P CA -0.561 62.464 63.100 -0.126 0.000 0.777 60 P CB 0.900 32.535 31.700 -0.108 0.000 0.875 61 I N 2.528 123.036 120.570 -0.103 0.000 2.440 61 I HA 0.065 4.231 4.170 -0.007 0.000 0.294 61 I C 1.156 177.206 176.117 -0.112 0.000 0.995 61 I CA -0.380 60.849 61.300 -0.119 0.000 1.306 61 I CB 1.406 39.358 38.000 -0.080 0.000 1.407 61 I HN 0.156 nan 8.210 nan 0.000 0.501 62 V N 2.164 122.001 119.914 -0.128 0.000 3.572 62 V HA 0.396 4.512 4.120 -0.007 0.000 0.260 62 V C 0.413 176.454 176.094 -0.089 0.000 1.324 62 V CA 0.246 62.485 62.300 -0.101 0.000 1.068 62 V CB 0.231 31.994 31.823 -0.100 0.000 0.837 62 V HN 0.667 nan 8.190 nan 0.000 0.450 63 S N -1.164 114.476 115.700 -0.099 0.000 2.547 63 S HA 0.709 5.175 4.470 -0.007 0.000 0.270 63 S C -1.543 173.013 174.600 -0.074 0.000 1.150 63 S CA 0.032 58.184 58.200 -0.080 0.000 0.850 63 S CB 1.721 64.874 63.200 -0.078 0.000 1.118 63 S HN 0.926 nan 8.310 nan 0.000 0.461 64 C N 3.954 123.222 119.300 -0.054 0.000 2.985 64 C HA 0.722 5.178 4.460 -0.007 0.000 0.332 64 C C -1.831 173.143 174.990 -0.026 0.000 1.164 64 C CA -0.484 58.513 59.018 -0.034 0.000 1.347 64 C CB 1.125 28.860 27.740 -0.008 0.000 1.764 64 C HN 0.914 nan 8.230 nan 0.000 0.489 65 N N 2.619 121.300 118.700 -0.031 0.000 2.410 65 N HA 0.740 5.476 4.740 -0.007 0.000 0.287 65 N C -0.878 174.589 175.510 -0.071 0.000 1.044 65 N CA 0.040 53.063 53.050 -0.044 0.000 0.881 65 N CB 2.130 40.584 38.487 -0.055 0.000 1.405 65 N HN 1.040 nan 8.380 nan 0.000 0.490 66 A N 1.209 123.970 122.820 -0.099 0.000 2.515 66 A HA 0.800 5.116 4.320 -0.007 0.000 0.296 66 A C -0.826 176.547 177.584 -0.351 0.000 1.094 66 A CA -0.601 51.280 52.037 -0.260 0.000 0.718 66 A CB 1.231 20.035 19.000 -0.326 0.000 1.307 66 A HN 0.530 nan 8.150 nan 0.000 0.408 67 S N -0.099 115.284 115.700 -0.529 0.000 2.547 67 S HA 0.774 5.240 4.470 -0.007 0.000 0.281 67 S C -1.294 172.933 174.600 -0.621 0.000 1.118 67 S CA -0.486 57.469 58.200 -0.408 0.000 0.947 67 S CB 0.789 63.875 63.200 -0.190 0.000 1.053 67 S HN 0.504 nan 8.310 nan 0.000 0.482 68 F N 2.225 122.094 119.950 -0.135 0.000 2.332 68 F HA 0.427 4.949 4.527 -0.008 0.000 0.368 68 F C 1.098 176.836 175.800 -0.103 0.000 1.110 68 F CA -0.938 56.965 58.000 -0.162 0.000 1.087 68 F CB 1.292 40.199 39.000 -0.156 0.000 1.235 68 F HN 0.451 nan 8.300 nan 0.000 0.470 69 V N 1.148 121.068 119.914 0.010 0.000 2.446 69 V HA -0.103 4.013 4.120 -0.007 0.000 0.244 69 V C 0.885 176.998 176.094 0.032 0.000 1.039 69 V CA 0.825 63.128 62.300 0.005 0.000 1.045 69 V CB -0.241 31.561 31.823 -0.036 0.000 0.681 69 V HN 0.904 nan 8.190 nan 0.000 0.459 70 C N -1.349 117.979 119.300 0.046 0.000 3.291 70 C HA 0.762 5.218 4.460 -0.007 0.000 0.316 70 C C 0.329 175.378 174.990 0.099 0.000 1.391 70 C CA -0.224 58.829 59.018 0.059 0.000 1.394 70 C CB 1.048 28.812 27.740 0.041 0.000 1.744 70 C HN 0.448 nan 8.230 nan 0.000 0.461 71 T N -0.070 114.544 114.554 0.101 0.000 2.874 71 T HA 0.747 5.093 4.350 -0.007 0.000 0.281 71 T C -0.062 174.730 174.700 0.154 0.000 0.994 71 T CA 0.321 62.508 62.100 0.145 0.000 1.015 71 T CB 1.177 70.110 68.868 0.108 0.000 1.028 71 T HN 2.307 nan 8.240 nan 0.000 0.523 72 A N 0.618 123.562 122.820 0.207 0.000 2.515 72 A HA 0.837 5.153 4.320 -0.007 0.000 0.296 72 A C -0.248 177.418 177.584 0.137 0.000 1.094 72 A CA -0.808 51.335 52.037 0.177 0.000 0.718 72 A CB 1.889 21.042 19.000 0.254 0.000 1.307 72 A HN 1.013 nan 8.150 nan 0.000 0.408 73 S N -1.398 114.348 115.700 0.077 0.000 2.671 73 S HA 0.651 5.117 4.470 -0.007 0.000 0.277 73 S C -1.254 173.375 174.600 0.048 0.000 1.165 73 S CA -0.535 57.694 58.200 0.049 0.000 0.822 73 S CB 0.629 63.789 63.200 -0.067 0.000 1.150 73 S HN 1.410 nan 8.310 nan 0.000 0.479 74 Y N 1.477 121.827 120.300 0.083 0.000 2.712 74 Y HA 0.323 4.867 4.550 -0.010 0.000 0.333 74 Y C 0.740 176.687 175.900 0.079 0.000 1.225 74 Y CA 0.478 58.638 58.100 0.100 0.000 1.499 74 Y CB -0.048 38.510 38.460 0.164 0.000 1.288 74 Y HN 0.772 nan 8.280 nan 0.000 0.575 75 D N -0.968 119.533 120.400 0.169 0.000 2.034 75 D HA -0.214 4.422 4.640 -0.007 0.000 0.191 75 D C -0.690 175.616 176.300 0.011 0.000 1.386 75 D CA 1.457 55.502 54.000 0.074 0.000 1.458 75 D CB -1.221 39.605 40.800 0.043 0.000 1.379 75 D HN 0.754 nan 8.370 nan 0.000 0.579 76 D N 0.666 121.061 120.400 -0.008 0.000 2.449 76 D HA 0.259 4.895 4.640 -0.007 0.000 0.236 76 D C 0.308 176.589 176.300 -0.032 0.000 1.149 76 D CA 0.300 54.291 54.000 -0.015 0.000 0.878 76 D CB 0.932 41.733 40.800 0.002 0.000 1.198 76 D HN -0.080 nan 8.370 nan 0.000 0.446 77 V N 3.103 122.993 119.914 -0.040 0.000 2.409 77 V HA 0.269 4.385 4.120 -0.007 0.000 0.291 77 V C 0.218 176.269 176.094 -0.072 0.000 1.020 77 V CA -0.726 61.532 62.300 -0.070 0.000 0.848 77 V CB 1.229 33.021 31.823 -0.052 0.000 0.990 77 V HN 0.293 nan 8.190 nan 0.000 0.430 78 L N 4.035 125.185 121.223 -0.123 0.000 2.334 78 L HA 0.579 4.915 4.340 -0.007 0.000 0.277 78 L C 0.342 177.165 176.870 -0.078 0.000 1.075 78 L CA -0.055 54.729 54.840 -0.093 0.000 0.804 78 L CB 1.398 43.384 42.059 -0.123 0.000 1.174 78 L HN 0.526 nan 8.230 nan 0.000 0.438 79 T N 3.734 118.267 114.554 -0.036 0.000 2.786 79 T HA 0.610 4.956 4.350 -0.007 0.000 0.283 79 T C -0.263 174.436 174.700 -0.002 0.000 0.992 79 T CA -0.276 61.811 62.100 -0.022 0.000 0.954 79 T CB 0.898 69.758 68.868 -0.014 0.000 0.934 79 T HN 0.258 nan 8.240 nan 0.000 0.440 80 I N 2.556 123.132 120.570 0.011 0.000 2.404 80 I HA 0.419 4.585 4.170 -0.007 0.000 0.293 80 I C 0.284 176.436 176.117 0.058 0.000 0.992 80 I CA -0.717 60.609 61.300 0.043 0.000 1.149 80 I CB 1.921 39.958 38.000 0.062 0.000 1.315 80 I HN 0.451 nan 8.210 nan 0.000 0.446 81 E N 4.214 124.453 120.200 0.064 0.000 2.155 81 E HA 0.465 4.811 4.350 -0.007 0.000 0.264 81 E C -1.326 175.307 176.600 0.056 0.000 0.886 81 E CA -0.413 56.017 56.400 0.052 0.000 0.752 81 E CB 1.863 31.574 29.700 0.019 0.000 1.133 81 E HN 0.524 nan 8.360 nan 0.000 0.414 82 T N 2.501 117.086 114.554 0.052 0.000 2.861 82 T HA 0.515 4.861 4.350 -0.007 0.000 0.287 82 T C -0.669 173.935 174.700 -0.160 0.000 1.003 82 T CA -0.603 61.444 62.100 -0.088 0.000 0.977 82 T CB 0.707 69.593 68.868 0.031 0.000 0.996 82 T HN 0.683 nan 8.240 nan 0.000 0.448 83 C N 1.929 121.002 119.300 -0.377 0.000 3.288 83 C HA 0.749 5.205 4.460 -0.007 0.000 0.318 83 C C -1.246 173.418 174.990 -0.545 0.000 1.356 83 C CA -1.155 57.648 59.018 -0.359 0.000 1.359 83 C CB 0.446 28.108 27.740 -0.129 0.000 1.688 83 C HN 0.774 nan 8.230 nan 0.000 0.467 84 I N 2.998 123.286 120.570 -0.470 0.000 2.315 84 I HA 0.281 4.447 4.170 -0.007 0.000 0.291 84 I C 1.204 177.130 176.117 -0.318 0.000 1.006 84 I CA 0.274 61.279 61.300 -0.491 0.000 1.265 84 I CB 1.414 39.042 38.000 -0.621 0.000 1.387 84 I HN 1.041 nan 8.210 nan 0.000 0.475 85 K N 6.102 126.336 120.400 -0.276 0.000 2.243 85 K HA 0.073 4.389 4.320 -0.007 0.000 0.201 85 K C 0.347 176.864 176.600 -0.138 0.000 1.051 85 K CA 0.906 57.090 56.287 -0.171 0.000 0.970 85 K CB 0.797 33.212 32.500 -0.141 0.000 0.755 85 K HN 0.717 nan 8.250 nan 0.000 0.465 86 E N -0.557 119.520 120.200 -0.204 0.000 2.422 86 E HA 0.134 4.480 4.350 -0.007 0.000 0.289 86 E C -1.962 174.562 176.600 -0.127 0.000 0.985 86 E CA -0.763 55.578 56.400 -0.100 0.000 0.812 86 E CB 0.665 30.348 29.700 -0.029 0.000 1.226 86 E HN 0.159 nan 8.360 nan 0.000 0.419 87 W N 3.425 124.804 121.300 0.131 0.000 2.438 87 W HA 0.539 5.195 4.660 -0.008 0.000 0.324 87 W C 0.686 177.289 176.519 0.140 0.000 1.119 87 W CA -0.425 57.025 57.345 0.175 0.000 1.221 87 W CB 1.289 30.839 29.460 0.150 0.000 1.253 87 W HN 0.430 nan 8.180 nan 0.000 0.555 88 R N 0.630 121.367 120.500 0.394 0.000 3.236 88 R HA 0.518 4.854 4.340 -0.007 0.000 0.234 88 R C 1.425 177.876 176.300 0.251 0.000 1.541 88 R CA -1.105 55.144 56.100 0.247 0.000 1.038 88 R CB 0.772 31.167 30.300 0.158 0.000 1.587 88 R HN 0.406 nan 8.270 nan 0.000 0.515 89 R N 1.095 121.698 120.500 0.172 0.000 2.070 89 R HA -0.037 4.299 4.340 -0.007 0.000 0.227 89 R C 0.741 177.149 176.300 0.180 0.000 1.147 89 R CA 1.795 57.984 56.100 0.148 0.000 0.924 89 R CB 0.086 30.444 30.300 0.097 0.000 0.827 89 R HN 0.302 nan 8.270 nan 0.000 0.431 90 K N -0.261 120.242 120.400 0.171 0.000 2.387 90 K HA 0.173 4.489 4.320 -0.007 0.000 0.203 90 K C -0.576 176.166 176.600 0.236 0.000 1.030 90 K CA -0.048 56.355 56.287 0.193 0.000 1.099 90 K CB 1.466 34.040 32.500 0.122 0.000 0.863 90 K HN 0.249 nan 8.250 nan 0.000 0.529 91 S N 0.220 116.070 115.700 0.249 0.000 2.732 91 S HA 0.776 5.242 4.470 -0.007 0.000 0.293 91 S C -0.841 173.956 174.600 0.328 0.000 1.159 91 S CA -1.005 57.302 58.200 0.179 0.000 0.847 91 S CB 1.163 64.373 63.200 0.015 0.000 1.169 91 S HN 0.186 nan 8.310 nan 0.000 0.501 92 F N -1.854 118.121 119.950 0.042 0.000 2.665 92 F HA 0.748 5.270 4.527 -0.008 0.000 0.308 92 F C -1.898 173.804 175.800 -0.163 0.000 1.112 92 F CA -1.310 56.642 58.000 -0.079 0.000 0.972 92 F CB 0.944 39.848 39.000 -0.160 0.000 1.295 92 F HN 0.416 nan 8.300 nan 0.000 0.440 93 V N 2.714 122.570 119.914 -0.097 0.000 2.350 93 V HA 0.410 4.526 4.120 -0.007 0.000 0.276 93 V C -0.437 175.547 176.094 -0.182 0.000 1.028 93 V CA -0.389 61.807 62.300 -0.173 0.000 0.860 93 V CB 1.043 32.783 31.823 -0.138 0.000 0.990 93 V HN 0.880 nan 8.190 nan 0.000 0.453 94 Q N 4.025 123.699 119.800 -0.210 0.000 2.290 94 Q HA 0.524 4.860 4.340 -0.007 0.000 0.259 94 Q C -0.243 175.506 176.000 -0.418 0.000 0.941 94 Q CA -0.625 54.984 55.803 -0.324 0.000 0.912 94 Q CB 1.500 30.079 28.738 -0.264 0.000 1.244 94 Q HN 0.755 nan 8.270 nan 0.000 0.441 95 R N 3.137 123.349 120.500 -0.480 0.000 2.460 95 R HA 0.375 4.712 4.340 -0.007 0.000 0.303 95 R C -1.221 174.769 176.300 -0.517 0.000 0.968 95 R CA -0.352 55.517 56.100 -0.386 0.000 0.889 95 R CB 0.840 30.997 30.300 -0.238 0.000 1.123 95 R HN 0.674 nan 8.270 nan 0.000 0.455 96 H N 1.327 120.334 119.070 -0.104 0.000 2.717 96 H HA 0.301 4.852 4.556 -0.008 0.000 0.366 96 H C -1.119 174.158 175.328 -0.086 0.000 1.132 96 H CA -0.819 55.180 56.048 -0.082 0.000 1.180 96 H CB 2.345 32.074 29.762 -0.055 0.000 1.678 96 H HN 0.481 nan 8.280 nan 0.000 0.537 97 S N 2.035 117.767 115.700 0.054 0.000 2.519 97 S HA 0.467 4.933 4.470 -0.007 0.000 0.309 97 S C -0.723 173.882 174.600 0.008 0.000 1.100 97 S CA -0.601 57.597 58.200 -0.002 0.000 1.059 97 S CB 0.722 63.908 63.200 -0.022 0.000 1.008 97 S HN 0.344 nan 8.310 nan 0.000 0.478 98 V N 4.669 124.569 119.914 -0.024 0.000 2.495 98 V HA 0.795 4.911 4.120 -0.007 0.000 0.298 98 V C -0.022 176.063 176.094 -0.015 0.000 1.031 98 V CA -0.451 61.844 62.300 -0.008 0.000 0.871 98 V CB 1.526 33.346 31.823 -0.006 0.000 0.988 98 V HN 0.986 nan 8.190 nan 0.000 0.432 99 S N 4.980 120.681 115.700 0.000 0.000 2.685 99 S HA 0.957 5.423 4.470 -0.007 0.000 0.282 99 S C -0.891 173.714 174.600 0.007 0.000 1.159 99 S CA -1.169 57.031 58.200 -0.000 0.000 0.833 99 S CB 2.717 65.913 63.200 -0.007 0.000 1.151 99 S HN 0.857 nan 8.310 nan 0.000 0.485 100 R N -0.581 119.924 120.500 0.009 0.000 2.867 100 R HA 0.811 5.147 4.340 -0.007 0.000 0.268 100 R C -1.311 174.990 176.300 0.001 0.000 1.014 100 R CA -0.726 55.378 56.100 0.006 0.000 0.946 100 R CB 1.143 31.453 30.300 0.017 0.000 1.208 100 R HN 0.501 nan 8.270 nan 0.000 0.477 101 T N 1.677 116.228 114.554 -0.004 0.000 2.772 101 T HA 0.294 4.640 4.350 -0.007 0.000 0.288 101 T C -0.348 174.349 174.700 -0.004 0.000 0.994 101 T CA -0.460 61.638 62.100 -0.004 0.000 0.951 101 T CB 1.257 70.121 68.868 -0.006 0.000 0.933 101 T HN 0.581 nan 8.240 nan 0.000 0.447 102 T N 5.797 120.349 114.554 -0.002 0.000 2.788 102 T HA 0.068 4.414 4.350 -0.007 0.000 0.333 102 T C -1.284 173.413 174.700 -0.004 0.000 1.090 102 T CA -0.791 61.307 62.100 -0.003 0.000 1.094 102 T CB 0.305 69.172 68.868 -0.002 0.000 0.999 102 T HN 0.326 nan 8.240 nan 0.000 0.549 103 P HA 0.113 nan 4.420 nan 0.000 0.237 103 P C 1.334 178.631 177.300 -0.004 0.000 1.178 103 P CA 0.355 63.452 63.100 -0.005 0.000 0.766 103 P CB -0.135 31.562 31.700 -0.005 0.000 0.876 104 G N -0.379 108.419 108.800 -0.003 0.000 2.848 104 G HA2 0.170 4.126 3.960 -0.007 0.000 0.208 104 G HA3 0.170 4.126 3.960 -0.007 0.000 0.208 104 G C 1.208 176.107 174.900 -0.003 0.000 1.152 104 G CA 0.424 45.523 45.100 -0.003 0.000 0.789 104 G HN 0.379 nan 8.290 nan 0.000 0.531 105 G N -0.244 108.554 108.800 -0.003 0.000 2.143 105 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.249 105 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.249 105 G C -0.055 174.843 174.900 -0.003 0.000 0.981 105 G CA 0.155 45.253 45.100 -0.004 0.000 0.665 105 G HN 0.457 nan 8.290 nan 0.000 0.528 106 D N 0.126 120.524 120.400 -0.003 0.000 2.304 106 D HA 0.397 5.033 4.640 -0.007 0.000 0.250 106 D C 0.402 176.700 176.300 -0.003 0.000 1.107 106 D CA -0.050 53.949 54.000 -0.003 0.000 0.885 106 D CB 2.017 42.816 40.800 -0.002 0.000 1.192 106 D HN 0.040 nan 8.370 nan 0.000 0.436 107 V N 4.141 124.052 119.914 -0.004 0.000 2.284 107 V HA 0.048 4.164 4.120 -0.007 0.000 0.260 107 V C 0.501 176.592 176.094 -0.004 0.000 1.084 107 V CA -0.554 61.744 62.300 -0.004 0.000 0.894 107 V CB 0.289 32.109 31.823 -0.005 0.000 1.119 107 V HN 0.305 nan 8.190 nan 0.000 0.484 108 Q N 3.307 123.106 119.800 -0.002 0.000 2.304 108 Q HA 0.360 4.696 4.340 -0.007 0.000 0.260 108 Q C -0.369 175.629 176.000 -0.004 0.000 0.965 108 Q CA -0.638 55.164 55.803 -0.001 0.000 0.898 108 Q CB 1.874 30.616 28.738 0.005 0.000 1.196 108 Q HN 0.564 nan 8.270 nan 0.000 0.402 109 L N 3.262 124.478 121.223 -0.011 0.000 2.319 109 L HA 0.078 4.414 4.340 -0.007 0.000 0.280 109 L C 0.157 177.012 176.870 -0.024 0.000 1.099 109 L CA 0.342 55.168 54.840 -0.024 0.000 0.828 109 L CB 1.050 43.088 42.059 -0.035 0.000 1.150 109 L HN 0.570 nan 8.230 nan 0.000 0.442 110 V N 4.787 124.682 119.914 -0.032 0.000 2.490 110 V HA 0.227 4.343 4.120 -0.007 0.000 0.238 110 V C 0.565 176.586 176.094 -0.121 0.000 1.056 110 V CA 1.427 63.709 62.300 -0.030 0.000 1.075 110 V CB -0.048 31.787 31.823 0.020 0.000 0.746 110 V HN 0.915 nan 8.190 nan 0.000 0.479 111 M N -0.134 119.352 119.600 -0.191 0.000 2.721 111 M HA 0.685 5.161 4.480 -0.007 0.000 0.271 111 M C -1.146 174.999 176.300 -0.259 0.000 1.259 111 M CA -0.783 54.320 55.300 -0.328 0.000 0.835 111 M CB 2.142 34.368 32.600 -0.623 0.000 1.689 111 M HN 0.111 nan 8.290 nan 0.000 0.470 112 R N 1.288 121.600 120.500 -0.312 0.000 2.740 112 R HA 1.011 5.347 4.340 -0.007 0.000 0.273 112 R C -2.008 174.155 176.300 -0.228 0.000 0.998 112 R CA -0.871 55.108 56.100 -0.200 0.000 0.900 112 R CB 1.931 32.144 30.300 -0.145 0.000 1.223 112 R HN 1.392 nan 8.270 nan 0.000 0.466 113 A N 1.480 124.235 122.820 -0.108 0.000 2.577 113 A HA 0.478 4.794 4.320 -0.007 0.000 0.297 113 A C -1.937 175.642 177.584 -0.008 0.000 1.060 113 A CA -0.908 51.082 52.037 -0.079 0.000 0.697 113 A CB 1.976 20.945 19.000 -0.052 0.000 1.281 113 A HN 0.701 nan 8.150 nan 0.000 0.402 114 D N 1.765 122.141 120.400 -0.039 0.000 2.344 114 D HA 0.458 5.094 4.640 -0.007 0.000 0.239 114 D C -0.654 175.618 176.300 -0.047 0.000 1.064 114 D CA 0.185 54.145 54.000 -0.066 0.000 0.829 114 D CB 1.616 42.364 40.800 -0.087 0.000 1.129 114 D HN 0.537 nan 8.370 nan 0.000 0.506 115 E N 1.772 121.940 120.200 -0.054 0.000 2.166 115 E HA 0.443 4.789 4.350 -0.007 0.000 0.275 115 E C -0.095 176.399 176.600 -0.175 0.000 0.941 115 E CA -0.629 55.734 56.400 -0.062 0.000 0.784 115 E CB 2.218 31.935 29.700 0.028 0.000 1.115 115 E HN 0.328 nan 8.360 nan 0.000 0.399 116 I N 3.930 124.384 120.570 -0.193 0.000 2.312 116 I HA 0.349 4.515 4.170 -0.007 0.000 0.290 116 I C 0.216 176.112 176.117 -0.368 0.000 1.008 116 I CA -0.321 60.810 61.300 -0.281 0.000 1.226 116 I CB 0.719 38.609 38.000 -0.184 0.000 1.371 116 I HN 0.334 nan 8.210 nan 0.000 0.468 117 R N 4.651 124.733 120.500 -0.697 0.000 2.930 117 R HA 0.854 5.190 4.340 -0.007 0.000 0.257 117 R C -1.130 174.705 176.300 -0.775 0.000 1.107 117 R CA -0.885 54.786 56.100 -0.716 0.000 0.999 117 R CB 2.730 32.581 30.300 -0.749 0.000 1.209 117 R HN 0.470 nan 8.270 nan 0.000 0.486 118 V N -1.808 117.870 119.914 -0.395 0.000 3.114 118 V HA 0.611 4.727 4.120 -0.007 0.000 0.308 118 V C -1.082 174.966 176.094 -0.078 0.000 1.168 118 V CA -1.074 61.174 62.300 -0.087 0.000 1.015 118 V CB 1.766 33.581 31.823 -0.014 0.000 1.050 118 V HN 0.513 nan 8.190 nan 0.000 0.433 119 F N 2.069 122.147 119.950 0.214 0.000 2.427 119 F HA 0.810 5.332 4.527 -0.008 0.000 0.352 119 F C 0.824 176.623 175.800 -0.001 0.000 1.100 119 F CA 0.848 58.894 58.000 0.077 0.000 1.191 119 F CB 1.344 40.419 39.000 0.125 0.000 1.128 119 F HN 1.014 nan 8.300 nan 0.000 0.533 120 A N 5.014 127.869 122.820 0.057 0.000 2.469 120 A HA 0.910 5.226 4.320 -0.007 0.000 0.299 120 A C -0.871 176.713 177.584 -0.000 0.000 1.098 120 A CA -0.841 51.206 52.037 0.016 0.000 0.737 120 A CB 1.625 20.599 19.000 -0.042 0.000 1.312 120 A HN 0.727 nan 8.150 nan 0.000 0.414 121 M N 0.972 120.576 119.600 0.007 0.000 2.716 121 M HA 0.384 4.860 4.480 -0.007 0.000 0.307 121 M C -0.899 175.399 176.300 -0.003 0.000 1.223 121 M CA -0.785 54.518 55.300 0.005 0.000 0.871 121 M CB 1.991 34.601 32.600 0.015 0.000 1.739 121 M HN 0.670 nan 8.290 nan 0.000 0.475 122 N N 1.830 120.530 118.700 -0.000 0.000 2.501 122 N HA 0.228 4.964 4.740 -0.007 0.000 0.245 122 N C -1.647 173.865 175.510 0.004 0.000 0.974 122 N CA -0.245 52.805 53.050 -0.000 0.000 0.941 122 N CB 0.986 39.475 38.487 0.003 0.000 1.122 122 N HN 0.504 nan 8.380 nan 0.000 0.507 123 D N 2.189 122.591 120.400 0.003 0.000 2.500 123 D HA 0.312 4.948 4.640 -0.007 0.000 0.219 123 D C 1.419 177.721 176.300 0.003 0.000 1.137 123 D CA 0.148 54.151 54.000 0.004 0.000 0.946 123 D CB 0.299 41.101 40.800 0.003 0.000 1.022 123 D HN 0.756 nan 8.370 nan 0.000 0.518 124 G N 3.024 111.827 108.800 0.005 0.000 2.556 124 G HA2 -0.389 3.567 3.960 -0.007 0.000 0.283 124 G HA3 -0.389 3.567 3.960 -0.007 0.000 0.283 124 G C 0.906 175.809 174.900 0.004 0.000 1.177 124 G CA 0.097 45.200 45.100 0.005 0.000 0.978 124 G HN 0.472 nan 8.290 nan 0.000 0.554 125 E N 1.360 121.562 120.200 0.003 0.000 2.418 125 E HA 0.048 4.394 4.350 -0.007 0.000 0.197 125 E C 1.116 177.715 176.600 -0.001 0.000 1.026 125 E CA 0.650 57.051 56.400 0.001 0.000 0.862 125 E CB -0.033 29.668 29.700 0.001 0.000 0.799 125 E HN 0.504 nan 8.360 nan 0.000 0.518 126 R N 1.249 121.748 120.500 -0.001 0.000 2.229 126 R HA 0.314 4.650 4.340 -0.007 0.000 0.328 126 R C -0.670 175.628 176.300 -0.005 0.000 1.009 126 R CA -0.757 55.341 56.100 -0.003 0.000 0.864 126 R CB 1.018 31.317 30.300 -0.002 0.000 1.085 126 R HN -0.056 nan 8.270 nan 0.000 0.453 127 L N 3.137 124.355 121.223 -0.009 0.000 2.410 127 L HA 0.205 4.541 4.340 -0.007 0.000 0.273 127 L C -0.111 176.753 176.870 -0.009 0.000 1.152 127 L CA 0.401 55.233 54.840 -0.013 0.000 0.855 127 L CB 0.317 42.363 42.059 -0.022 0.000 1.129 127 L HN 0.599 nan 8.230 nan 0.000 0.463 128 R N 4.376 124.874 120.500 -0.004 0.000 2.574 128 R HA 0.776 5.112 4.340 -0.007 0.000 0.288 128 R C -1.210 175.099 176.300 0.016 0.000 1.004 128 R CA -0.164 55.938 56.100 0.004 0.000 0.895 128 R CB 1.479 31.783 30.300 0.007 0.000 1.191 128 R HN 0.770 nan 8.270 nan 0.000 0.444 129 A N 5.282 128.115 122.820 0.022 0.000 2.371 129 A HA 0.541 4.857 4.320 -0.007 0.000 0.257 129 A C 0.123 177.750 177.584 0.071 0.000 1.089 129 A CA -0.489 51.578 52.037 0.050 0.000 0.794 129 A CB -0.013 19.016 19.000 0.048 0.000 1.029 129 A HN 0.808 nan 8.150 nan 0.000 0.488 130 I N -1.623 119.017 120.570 0.117 0.000 2.957 130 I HA 0.611 4.777 4.170 -0.007 0.000 0.310 130 I C -0.003 176.194 176.117 0.133 0.000 1.063 130 I CA -0.963 60.397 61.300 0.099 0.000 1.033 130 I CB 1.676 39.717 38.000 0.069 0.000 1.230 130 I HN 0.707 nan 8.210 nan 0.000 0.447 131 E N 2.175 122.421 120.200 0.077 0.000 2.465 131 E HA 0.131 4.477 4.350 -0.007 0.000 0.260 131 E C -0.632 176.019 176.600 0.085 0.000 0.980 131 E CA -0.356 56.092 56.400 0.080 0.000 0.927 131 E CB 0.848 30.561 29.700 0.022 0.000 0.934 131 E HN 0.484 nan 8.360 nan 0.000 0.459 132 V N 7.552 127.574 119.914 0.180 0.000 2.625 132 V HA -0.037 4.079 4.120 -0.007 0.000 0.305 132 V C -1.923 174.108 176.094 -0.106 0.000 1.055 132 V CA -0.736 61.669 62.300 0.174 0.000 1.209 132 V CB -0.009 32.030 31.823 0.360 0.000 0.877 132 V HN 0.741 nan 8.190 nan 0.000 0.489 133 P HA 0.204 nan 4.420 nan 0.000 0.276 133 P C 0.594 177.663 177.300 -0.384 0.000 1.243 133 P CA -0.019 62.793 63.100 -0.481 0.000 0.768 133 P CB 1.063 32.179 31.700 -0.974 0.000 0.856 134 A N 4.782 127.430 122.820 -0.288 0.000 1.927 134 A HA -0.279 4.037 4.320 -0.007 0.000 0.220 134 A C 1.673 179.125 177.584 -0.219 0.000 1.185 134 A CA 2.352 54.247 52.037 -0.236 0.000 0.639 134 A CB -1.242 17.654 19.000 -0.173 0.000 0.820 134 A HN 0.579 nan 8.150 nan 0.000 0.451 135 D N -1.155 119.109 120.400 -0.228 0.000 2.149 135 D HA -0.206 4.430 4.640 -0.007 0.000 0.198 135 D C 1.622 177.938 176.300 0.026 0.000 0.990 135 D CA 1.454 55.381 54.000 -0.122 0.000 0.839 135 D CB -0.764 39.956 40.800 -0.134 0.000 0.948 135 D HN 0.532 nan 8.370 nan 0.000 0.460 136 Y N 0.926 121.089 120.300 -0.228 0.000 2.200 136 Y HA 0.014 4.562 4.550 -0.004 0.000 0.290 136 Y C 2.586 178.354 175.900 -0.220 0.000 1.137 136 Y CA -0.308 57.671 58.100 -0.201 0.000 1.163 136 Y CB -0.829 37.400 38.460 -0.385 0.000 0.988 136 Y HN 0.018 nan 8.280 nan 0.000 0.518 137 I N -0.391 119.984 120.570 -0.325 0.000 2.226 137 I HA -0.248 3.918 4.170 -0.007 0.000 0.245 137 I C 2.422 178.384 176.117 -0.258 0.000 1.100 137 I CA 1.430 62.321 61.300 -0.682 0.000 1.374 137 I CB -0.295 37.114 38.000 -0.984 0.000 1.057 137 I HN 0.067 nan 8.210 nan 0.000 0.413 138 E N 1.091 121.198 120.200 -0.155 0.000 2.077 138 E HA -0.144 4.202 4.350 -0.007 0.000 0.193 138 E C 2.291 178.893 176.600 0.002 0.000 0.989 138 E CA 1.123 57.485 56.400 -0.064 0.000 0.800 138 E CB -0.275 29.388 29.700 -0.061 0.000 0.746 138 E HN 0.437 nan 8.360 nan 0.000 0.452 139 L N -0.440 120.804 121.223 0.035 0.000 2.017 139 L HA -0.230 4.106 4.340 -0.007 0.000 0.208 139 L C 2.415 179.326 176.870 0.068 0.000 1.073 139 L CA 1.255 56.128 54.840 0.055 0.000 0.745 139 L CB -0.237 41.872 42.059 0.084 0.000 0.894 139 L HN 0.210 nan 8.230 nan 0.000 0.432 140 C N -1.194 118.199 119.300 0.156 0.000 2.500 140 C HA 0.047 4.503 4.460 -0.007 0.000 0.273 140 C C 1.862 177.008 174.990 0.260 0.000 1.428 140 C CA -0.467 58.693 59.018 0.237 0.000 1.766 140 C CB -0.759 27.348 27.740 0.612 0.000 1.817 140 C HN 0.339 nan 8.230 nan 0.000 0.543 141 S N 0.000 115.815 115.700 0.191 0.000 2.498 141 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 141 S CA 0.000 58.303 58.200 0.171 0.000 1.107 141 S CB 0.000 63.258 63.200 0.097 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517