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 3b7j_1_E DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.934 176.870 0.107 0.000 1.165 8 L CA 0.000 54.942 54.840 0.170 0.000 0.813 8 L CB 0.000 42.172 42.059 0.189 0.000 0.961 9 Q N 0.429 120.239 119.800 0.017 0.000 2.697 9 Q HA 0.162 4.501 4.340 -0.001 0.000 0.196 9 Q C 0.629 176.542 176.000 -0.144 0.000 1.121 9 Q CA 0.378 56.040 55.803 -0.235 0.000 1.151 9 Q CB 1.042 29.374 28.738 -0.676 0.000 1.250 9 Q HN 0.673 nan 8.270 nan 0.000 0.658 10 S N -1.432 114.119 115.700 -0.248 0.000 2.687 10 S HA 0.137 4.607 4.470 -0.001 0.000 0.247 10 S C -0.372 174.140 174.600 -0.146 0.000 1.050 10 S CA -0.078 58.080 58.200 -0.070 0.000 1.063 10 S CB 0.534 63.713 63.200 -0.035 0.000 1.039 10 S HN 0.442 nan 8.310 nan 0.000 0.580 11 Q N 0.268 119.806 119.800 -0.437 0.000 2.304 11 Q HA 0.564 4.904 4.340 -0.001 0.000 0.270 11 Q C -2.061 173.536 176.000 -0.671 0.000 1.035 11 Q CA -0.550 55.019 55.803 -0.390 0.000 0.781 11 Q CB 1.407 29.982 28.738 -0.270 0.000 1.261 11 Q HN 0.358 nan 8.270 nan 0.000 0.444 12 F N 1.933 121.688 119.950 -0.325 0.000 2.565 12 F HA 0.563 5.090 4.527 0.000 0.000 0.313 12 F C -0.675 174.967 175.800 -0.264 0.000 1.091 12 F CA -0.608 57.328 58.000 -0.106 0.000 0.915 12 F CB 1.269 40.211 39.000 -0.096 0.000 1.208 12 F HN 0.415 nan 8.300 nan 0.000 0.453 13 F N 1.620 121.818 119.950 0.415 0.000 2.518 13 F HA 0.396 4.923 4.527 -0.001 0.000 0.338 13 F C 1.375 177.173 175.800 -0.003 0.000 1.065 13 F CA -0.783 57.259 58.000 0.069 0.000 1.012 13 F CB 0.467 39.449 39.000 -0.030 0.000 1.297 13 F HN 0.389 nan 8.300 nan 0.000 0.489 14 I N 1.278 121.925 120.570 0.128 0.000 2.229 14 I HA -0.315 3.855 4.170 -0.001 0.000 0.250 14 I C 1.819 177.968 176.117 0.053 0.000 1.096 14 I CA 1.862 63.195 61.300 0.055 0.000 1.358 14 I CB -0.505 37.517 38.000 0.037 0.000 1.047 14 I HN 0.636 nan 8.210 nan 0.000 0.422 15 E N -0.860 119.333 120.200 -0.013 0.000 2.150 15 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 15 E C 2.048 178.695 176.600 0.078 0.000 0.985 15 E CA 1.751 58.126 56.400 -0.042 0.000 0.814 15 E CB -0.520 29.082 29.700 -0.163 0.000 0.752 15 E HN 0.702 nan 8.360 nan 0.000 0.466 16 H N -0.329 118.925 119.070 0.306 0.000 2.403 16 H HA 0.104 4.659 4.556 -0.001 0.000 0.298 16 H C 1.842 177.451 175.328 0.469 0.000 1.059 16 H CA 0.850 57.190 56.048 0.486 0.000 1.363 16 H CB 0.066 30.152 29.762 0.540 0.000 1.410 16 H HN 0.069 nan 8.280 nan 0.000 0.528 17 I N 0.578 121.380 120.570 0.386 0.000 2.315 17 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 17 I C 1.781 178.004 176.117 0.177 0.000 1.117 17 I CA 0.990 62.459 61.300 0.282 0.000 1.404 17 I CB -0.127 37.919 38.000 0.076 0.000 1.071 17 I HN 0.235 nan 8.210 nan 0.000 0.419 18 L N 0.058 121.358 121.223 0.127 0.000 2.191 18 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 18 L C 2.318 179.199 176.870 0.018 0.000 1.103 18 L CA 1.269 56.146 54.840 0.062 0.000 0.769 18 L CB -0.411 41.678 42.059 0.051 0.000 0.908 18 L HN 0.333 nan 8.230 nan 0.000 0.438 19 Q N -0.932 118.897 119.800 0.049 0.000 2.424 19 Q HA -0.004 4.336 4.340 -0.001 0.000 0.204 19 Q C 1.579 177.410 176.000 -0.282 0.000 0.933 19 Q CA 0.469 56.230 55.803 -0.070 0.000 0.929 19 Q CB 0.576 29.326 28.738 0.021 0.000 1.037 19 Q HN 0.447 nan 8.270 nan 0.000 0.511 20 I N -0.374 120.038 120.570 -0.264 0.000 3.132 20 I HA 0.061 4.230 4.170 -0.001 0.000 0.255 20 I C 0.857 176.686 176.117 -0.479 0.000 1.118 20 I CA 0.449 61.401 61.300 -0.582 0.000 1.463 20 I CB -0.415 37.206 38.000 -0.632 0.000 1.356 20 I HN 0.078 nan 8.210 nan 0.000 0.463 21 L N 3.701 124.817 121.223 -0.179 0.000 2.380 21 L HA 0.139 4.479 4.340 -0.001 0.000 0.273 21 L C -1.113 175.734 176.870 -0.037 0.000 1.138 21 L CA -1.011 53.799 54.840 -0.050 0.000 0.832 21 L CB 0.535 42.644 42.059 0.084 0.000 1.124 21 L HN 0.023 nan 8.230 nan 0.000 0.454 22 P HA -0.058 nan 4.420 nan 0.000 0.236 22 P C 0.064 177.282 177.300 -0.136 0.000 1.177 22 P CA 0.480 63.495 63.100 -0.143 0.000 0.773 22 P CB 0.098 31.663 31.700 -0.225 0.000 0.878 23 H N 0.630 119.648 119.070 -0.086 0.000 2.897 23 H HA 0.280 4.836 4.556 -0.001 0.000 0.347 23 H C 1.065 176.373 175.328 -0.034 0.000 1.068 23 H CA 0.690 56.700 56.048 -0.062 0.000 1.426 23 H CB 0.312 30.040 29.762 -0.057 0.000 1.410 23 H HN -0.076 nan 8.280 nan 0.000 0.597 24 R N 0.919 121.468 120.500 0.081 0.000 2.869 24 R HA 0.190 4.530 4.340 -0.001 0.000 0.263 24 R C -0.992 175.368 176.300 0.099 0.000 1.066 24 R CA -1.302 54.847 56.100 0.082 0.000 0.960 24 R CB 0.848 31.179 30.300 0.052 0.000 1.221 24 R HN 0.644 nan 8.270 nan 0.000 0.474 25 Y N 3.779 124.087 120.300 0.013 0.000 2.712 25 Y HA 0.070 4.619 4.550 -0.001 0.000 0.333 25 Y C -1.127 174.773 175.900 -0.000 0.000 1.225 25 Y CA -0.533 57.572 58.100 0.009 0.000 1.499 25 Y CB 0.582 39.044 38.460 0.004 0.000 1.288 25 Y HN 0.302 nan 8.280 nan 0.000 0.575 26 P HA 0.156 nan 4.420 nan 0.000 0.231 26 P C -0.521 176.558 177.300 -0.369 0.000 1.833 26 P CA 0.180 62.697 63.100 -0.972 0.000 1.023 26 P CB 0.288 31.304 31.700 -1.141 0.000 1.643 27 M N -0.039 119.468 119.600 -0.155 0.000 2.504 27 M HA 0.202 4.682 4.480 -0.001 0.000 0.370 27 M C -0.151 176.173 176.300 0.041 0.000 1.110 27 M CA -0.525 54.753 55.300 -0.037 0.000 0.938 27 M CB 0.647 33.256 32.600 0.014 0.000 1.460 27 M HN -0.000 nan 8.290 nan 0.000 0.535 28 L N 2.091 123.334 121.223 0.032 0.000 2.287 28 L HA 0.385 4.725 4.340 -0.001 0.000 0.280 28 L C -0.078 176.802 176.870 0.017 0.000 1.055 28 L CA 0.325 55.187 54.840 0.036 0.000 0.863 28 L CB 0.126 42.229 42.059 0.073 0.000 1.245 28 L HN 0.240 nan 8.230 nan 0.000 0.432 29 L N 5.727 126.942 121.223 -0.013 0.000 2.984 29 L HA 0.371 4.711 4.340 -0.001 0.000 0.246 29 L C -0.570 176.357 176.870 0.095 0.000 1.268 29 L CA -0.255 54.625 54.840 0.067 0.000 1.054 29 L CB 0.139 42.279 42.059 0.135 0.000 1.393 29 L HN 0.299 nan 8.230 nan 0.000 0.532 30 V N -0.858 119.067 119.914 0.019 0.000 2.482 30 V HA 0.249 4.368 4.120 -0.001 0.000 0.295 30 V C -0.035 176.017 176.094 -0.070 0.000 1.026 30 V CA -0.467 61.841 62.300 0.012 0.000 0.856 30 V CB 2.189 33.965 31.823 -0.078 0.000 1.001 30 V HN 0.122 nan 8.190 nan 0.000 0.424 31 D N 2.827 123.137 120.400 -0.149 0.000 2.324 31 D HA 0.151 4.790 4.640 -0.001 0.000 0.212 31 D C 0.837 176.938 176.300 -0.332 0.000 0.984 31 D CA 0.615 54.491 54.000 -0.208 0.000 0.885 31 D CB 0.950 41.628 40.800 -0.203 0.000 0.996 31 D HN 0.455 nan 8.370 nan 0.000 0.505 32 R N -0.055 120.113 120.500 -0.554 0.000 2.629 32 R HA 0.432 4.772 4.340 -0.001 0.000 0.266 32 R C -1.794 174.212 176.300 -0.490 0.000 1.051 32 R CA -0.511 55.246 56.100 -0.571 0.000 0.895 32 R CB 1.462 31.315 30.300 -0.746 0.000 1.246 32 R HN -0.190 nan 8.270 nan 0.000 0.459 33 I N 3.041 123.382 120.570 -0.381 0.000 2.362 33 I HA 0.215 4.385 4.170 -0.001 0.000 0.289 33 I C 1.259 177.259 176.117 -0.194 0.000 0.994 33 I CA -0.430 60.710 61.300 -0.267 0.000 1.158 33 I CB 2.153 39.958 38.000 -0.326 0.000 1.315 33 I HN 0.820 nan 8.210 nan 0.000 0.451 34 T N 1.079 115.571 114.554 -0.103 0.000 3.051 34 T HA 0.130 4.479 4.350 -0.001 0.000 0.255 34 T C 0.349 175.011 174.700 -0.064 0.000 1.085 34 T CA 0.141 62.195 62.100 -0.077 0.000 1.109 34 T CB -0.022 68.845 68.868 -0.002 0.000 0.921 34 T HN 0.720 nan 8.240 nan 0.000 0.488 35 E N 0.007 120.181 120.200 -0.043 0.000 2.354 35 E HA 0.608 4.958 4.350 -0.001 0.000 0.283 35 E C -1.929 174.687 176.600 0.027 0.000 0.938 35 E CA -1.146 55.246 56.400 -0.013 0.000 0.777 35 E CB 1.681 31.367 29.700 -0.024 0.000 1.222 35 E HN 0.228 nan 8.360 nan 0.000 0.423 36 L N 1.991 123.262 121.223 0.080 0.000 2.470 36 L HA 0.428 4.768 4.340 -0.001 0.000 0.268 36 L C -1.621 175.315 176.870 0.111 0.000 0.964 36 L CA -0.323 54.590 54.840 0.121 0.000 0.839 36 L CB 2.046 44.252 42.059 0.245 0.000 1.276 36 L HN 0.692 nan 8.230 nan 0.000 0.403 37 Q N 4.214 124.067 119.800 0.089 0.000 2.339 37 Q HA 0.519 4.859 4.340 -0.001 0.000 0.268 37 Q C -0.183 175.867 176.000 0.084 0.000 1.027 37 Q CA -0.708 55.143 55.803 0.080 0.000 0.759 37 Q CB 2.226 31.003 28.738 0.066 0.000 1.244 37 Q HN 0.785 nan 8.270 nan 0.000 0.464 38 A N 3.226 126.096 122.820 0.084 0.000 2.587 38 A HA -0.072 4.248 4.320 -0.001 0.000 0.235 38 A C 0.659 178.294 177.584 0.084 0.000 1.044 38 A CA 0.196 52.275 52.037 0.071 0.000 0.754 38 A CB -0.053 18.985 19.000 0.063 0.000 0.968 38 A HN 0.990 nan 8.150 nan 0.000 0.509 39 N N 0.363 119.129 118.700 0.110 0.000 2.681 39 N HA -0.192 4.548 4.740 -0.001 0.000 0.250 39 N C 0.615 176.216 175.510 0.151 0.000 1.133 39 N CA 1.691 54.829 53.050 0.148 0.000 0.732 39 N CB -0.381 38.157 38.487 0.085 0.000 1.107 39 N HN 0.842 nan 8.380 nan 0.000 0.559 40 Q N -0.513 119.369 119.800 0.137 0.000 2.129 40 Q HA 0.199 4.538 4.340 -0.001 0.000 0.164 40 Q C 0.481 176.549 176.000 0.114 0.000 0.573 40 Q CA 0.660 56.534 55.803 0.119 0.000 0.812 40 Q CB 0.777 29.569 28.738 0.089 0.000 1.106 40 Q HN 0.567 nan 8.270 nan 0.000 0.405 41 K N -0.273 120.183 120.400 0.092 0.000 2.522 41 K HA 0.752 5.071 4.320 -0.001 0.000 0.275 41 K C -1.211 175.427 176.600 0.063 0.000 1.006 41 K CA -0.734 55.602 56.287 0.081 0.000 0.890 41 K CB 2.475 35.019 32.500 0.074 0.000 1.475 41 K HN 0.155 nan 8.250 nan 0.000 0.441 42 I N 0.943 121.541 120.570 0.047 0.000 2.752 42 I HA 0.426 4.596 4.170 -0.001 0.000 0.295 42 I C -1.905 174.200 176.117 -0.021 0.000 1.219 42 I CA -0.997 60.316 61.300 0.021 0.000 1.030 42 I CB 2.381 40.396 38.000 0.025 0.000 1.259 42 I HN 0.501 nan 8.210 nan 0.000 0.423 43 V N 6.648 126.520 119.914 -0.071 0.000 2.531 43 V HA 0.958 5.078 4.120 -0.001 0.000 0.301 43 V C -0.174 175.871 176.094 -0.081 0.000 1.034 43 V CA -0.124 62.073 62.300 -0.171 0.000 0.865 43 V CB 1.231 32.865 31.823 -0.315 0.000 0.995 43 V HN 0.913 nan 8.190 nan 0.000 0.424 44 A N 4.382 127.206 122.820 0.006 0.000 2.567 44 A HA 1.065 5.384 4.320 -0.001 0.000 0.289 44 A C -1.669 176.015 177.584 0.167 0.000 1.177 44 A CA -0.585 51.480 52.037 0.046 0.000 0.694 44 A CB 2.192 21.193 19.000 0.002 0.000 1.292 44 A HN 1.611 nan 8.150 nan 0.000 0.425 45 Y N -1.288 118.995 120.300 -0.027 0.000 2.624 45 Y HA 0.788 5.337 4.550 -0.001 0.000 0.334 45 Y C -1.078 174.761 175.900 -0.103 0.000 1.155 45 Y CA -0.946 57.049 58.100 -0.174 0.000 1.046 45 Y CB 1.380 39.740 38.460 -0.168 0.000 1.316 45 Y HN 0.762 nan 8.280 nan 0.000 0.457 46 K N 2.657 123.038 120.400 -0.031 0.000 2.471 46 K HA 0.430 4.749 4.320 -0.001 0.000 0.252 46 K C -1.524 175.092 176.600 0.027 0.000 0.938 46 K CA -0.761 55.514 56.287 -0.019 0.000 0.796 46 K CB 1.246 33.758 32.500 0.019 0.000 1.161 46 K HN 0.868 nan 8.250 nan 0.000 0.425 47 N N 3.476 122.223 118.700 0.079 0.000 2.530 47 N HA 0.226 4.966 4.740 -0.001 0.000 0.273 47 N C -0.478 175.010 175.510 -0.037 0.000 1.173 47 N CA -0.098 52.986 53.050 0.058 0.000 0.967 47 N CB 0.624 39.174 38.487 0.105 0.000 1.109 47 N HN 0.457 nan 8.380 nan 0.000 0.453 48 I N 0.993 121.527 120.570 -0.059 0.000 2.362 48 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 48 I C 0.817 176.980 176.117 0.076 0.000 0.994 48 I CA -0.317 60.954 61.300 -0.048 0.000 1.158 48 I CB 0.851 38.778 38.000 -0.120 0.000 1.315 48 I HN 0.293 nan 8.210 nan 0.000 0.451 49 T N 4.162 118.822 114.554 0.177 0.000 2.916 49 T HA 0.378 4.728 4.350 -0.001 0.000 0.292 49 T C 0.551 175.380 174.700 0.216 0.000 1.064 49 T CA -0.394 61.803 62.100 0.163 0.000 1.011 49 T CB 1.176 70.130 68.868 0.144 0.000 1.152 49 T HN 0.364 nan 8.240 nan 0.000 0.510 50 F N 2.769 122.704 119.950 -0.024 0.000 2.325 50 F HA 0.193 4.721 4.527 0.002 0.000 0.299 50 F C 1.610 177.504 175.800 0.158 0.000 1.090 50 F CA 0.929 58.868 58.000 -0.101 0.000 1.392 50 F CB -0.098 38.829 39.000 -0.121 0.000 1.053 50 F HN 0.565 nan 8.300 nan 0.000 0.521 51 N N 1.886 120.672 118.700 0.144 0.000 2.581 51 N HA -0.041 4.699 4.740 -0.001 0.000 0.230 51 N C -1.114 174.455 175.510 0.098 0.000 1.310 51 N CA 0.261 53.363 53.050 0.087 0.000 0.886 51 N CB -0.597 37.969 38.487 0.132 0.000 1.205 51 N HN 0.427 nan 8.380 nan 0.000 0.488 52 E N -1.052 119.228 120.200 0.134 0.000 2.222 52 E HA 0.060 4.410 4.350 -0.001 0.000 0.267 52 E C -0.134 176.469 176.600 0.005 0.000 0.884 52 E CA -0.637 55.834 56.400 0.118 0.000 0.764 52 E CB 1.540 31.326 29.700 0.143 0.000 1.169 52 E HN 0.088 nan 8.360 nan 0.000 0.413 53 D N 1.719 122.112 120.400 -0.013 0.000 2.158 53 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 53 D C 1.770 177.987 176.300 -0.138 0.000 0.995 53 D CA 1.509 55.478 54.000 -0.051 0.000 0.846 53 D CB 0.223 41.018 40.800 -0.008 0.000 0.941 53 D HN 0.350 nan 8.370 nan 0.000 0.456 54 V N -1.492 118.263 119.914 -0.265 0.000 2.568 54 V HA -0.232 3.887 4.120 -0.001 0.000 0.253 54 V C 2.195 178.087 176.094 -0.337 0.000 1.072 54 V CA 1.424 63.499 62.300 -0.374 0.000 1.084 54 V CB -1.409 30.058 31.823 -0.594 0.000 0.676 54 V HN 0.132 nan 8.190 nan 0.000 0.469 55 F N 1.010 120.889 119.950 -0.119 0.000 2.365 55 F HA -0.035 4.493 4.527 0.002 0.000 0.300 55 F C 2.523 178.264 175.800 -0.097 0.000 1.090 55 F CA 1.231 59.161 58.000 -0.116 0.000 1.408 55 F CB -0.506 38.358 39.000 -0.227 0.000 1.060 55 F HN 0.182 nan 8.300 nan 0.000 0.534 56 N N 0.207 118.925 118.700 0.031 0.000 2.205 56 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 56 N C 1.910 177.451 175.510 0.051 0.000 1.015 56 N CA 1.452 54.525 53.050 0.038 0.000 0.862 56 N CB -0.406 38.086 38.487 0.008 0.000 0.986 56 N HN 0.338 nan 8.380 nan 0.000 0.429 57 G N -2.165 106.640 108.800 0.009 0.000 3.377 57 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.257 57 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.257 57 G C -0.048 174.807 174.900 -0.075 0.000 1.038 57 G CA -0.079 45.020 45.100 -0.002 0.000 0.809 57 G HN 0.283 nan 8.290 nan 0.000 0.526 58 H N -0.272 118.645 119.070 -0.254 0.000 2.596 58 H HA 0.422 4.977 4.556 -0.002 0.000 0.240 58 H C -1.561 173.574 175.328 -0.322 0.000 1.406 58 H CA -0.442 55.178 56.048 -0.712 0.000 1.504 58 H CB -0.032 29.307 29.762 -0.705 0.000 1.688 58 H HN 0.038 nan 8.280 nan 0.000 0.546 59 F N 1.533 121.558 119.950 0.125 0.000 2.611 59 F HA 0.430 4.956 4.527 -0.001 0.000 0.324 59 F C -1.996 173.858 175.800 0.090 0.000 1.061 59 F CA -2.491 55.521 58.000 0.020 0.000 0.954 59 F CB 1.216 40.164 39.000 -0.088 0.000 1.301 59 F HN 0.253 nan 8.300 nan 0.000 0.482 60 P HA 0.062 nan 4.420 nan 0.000 0.261 60 P C -0.173 177.233 177.300 0.176 0.000 1.183 60 P CA 0.829 64.043 63.100 0.191 0.000 0.761 60 P CB 0.229 32.014 31.700 0.141 0.000 0.785 61 N N 0.588 119.390 118.700 0.170 0.000 2.936 61 N HA -0.219 4.521 4.740 -0.001 0.000 0.236 61 N C 0.092 175.675 175.510 0.121 0.000 0.930 61 N CA 1.352 54.475 53.050 0.122 0.000 0.966 61 N CB -0.920 37.614 38.487 0.077 0.000 1.090 61 N HN 0.515 nan 8.380 nan 0.000 0.592 62 K N 0.754 121.263 120.400 0.182 0.000 2.950 62 K HA 0.199 4.518 4.320 -0.001 0.000 0.199 62 K C -2.824 173.935 176.600 0.264 0.000 1.144 62 K CA -1.120 55.275 56.287 0.180 0.000 0.983 62 K CB 1.340 33.929 32.500 0.148 0.000 1.187 62 K HN -0.157 nan 8.250 nan 0.000 0.595 63 P HA 0.044 nan 4.420 nan 0.000 0.261 63 P C -0.666 176.825 177.300 0.318 0.000 1.203 63 P CA 0.297 63.544 63.100 0.245 0.000 0.767 63 P CB 0.502 32.107 31.700 -0.159 0.000 0.785 64 I N 4.616 125.531 120.570 0.575 0.000 2.500 64 I HA 0.210 4.379 4.170 -0.001 0.000 0.286 64 I C 0.170 176.636 176.117 0.582 0.000 1.063 64 I CA -1.114 60.505 61.300 0.531 0.000 1.062 64 I CB 1.410 39.669 38.000 0.433 0.000 1.223 64 I HN 0.153 nan 8.210 nan 0.000 0.435 65 F N 9.034 129.220 119.950 0.393 0.000 2.590 65 F HA 0.209 4.737 4.527 0.002 0.000 0.389 65 F C -1.889 173.840 175.800 -0.117 0.000 1.049 65 F CA -1.592 56.451 58.000 0.072 0.000 1.199 65 F CB 0.319 39.400 39.000 0.135 0.000 1.058 65 F HN 0.242 nan 8.300 nan 0.000 0.556 66 P HA 0.048 nan 4.420 nan 0.000 0.264 66 P C 0.649 177.633 177.300 -0.526 0.000 1.193 66 P CA 0.529 63.107 63.100 -0.870 0.000 0.763 66 P CB 0.754 31.802 31.700 -1.086 0.000 0.810 67 G N 2.786 111.308 108.800 -0.463 0.000 2.440 67 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 67 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 67 G C 1.343 176.195 174.900 -0.080 0.000 1.154 67 G CA 1.108 45.878 45.100 -0.551 0.000 0.767 67 G HN 0.493 nan 8.290 nan 0.000 0.552 68 V N -0.903 118.914 119.914 -0.163 0.000 2.594 68 V HA 0.006 4.125 4.120 -0.001 0.000 0.253 68 V C 2.571 178.627 176.094 -0.064 0.000 1.069 68 V CA 1.414 63.684 62.300 -0.051 0.000 1.082 68 V CB -0.480 31.268 31.823 -0.125 0.000 0.680 68 V HN 0.338 nan 8.190 nan 0.000 0.469 69 L N -0.715 120.381 121.223 -0.210 0.000 2.341 69 L HA 0.123 4.462 4.340 -0.001 0.000 0.214 69 L C 2.517 179.468 176.870 0.134 0.000 1.115 69 L CA 1.012 55.740 54.840 -0.186 0.000 0.820 69 L CB -0.311 41.366 42.059 -0.636 0.000 0.944 69 L HN 0.286 nan 8.230 nan 0.000 0.452 70 I N -0.857 119.863 120.570 0.251 0.000 2.286 70 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 70 I C 2.429 178.761 176.117 0.358 0.000 1.104 70 I CA 0.808 62.401 61.300 0.489 0.000 1.397 70 I CB -0.166 38.142 38.000 0.513 0.000 1.072 70 I HN -0.004 nan 8.210 nan 0.000 0.417 71 V N 0.898 120.981 119.914 0.281 0.000 2.343 71 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 71 V C 2.540 178.766 176.094 0.221 0.000 1.051 71 V CA 2.115 64.551 62.300 0.227 0.000 1.036 71 V CB -0.601 31.337 31.823 0.192 0.000 0.654 71 V HN 0.422 nan 8.190 nan 0.000 0.451 72 E N 1.109 121.426 120.200 0.194 0.000 2.085 72 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 72 E C 2.187 178.769 176.600 -0.028 0.000 0.994 72 E CA 1.764 58.276 56.400 0.187 0.000 0.801 72 E CB -0.833 28.939 29.700 0.119 0.000 0.743 72 E HN 0.470 nan 8.360 nan 0.000 0.453 73 G N 0.132 108.887 108.800 -0.075 0.000 2.422 73 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 73 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 73 G C 1.615 175.907 174.900 -1.012 0.000 1.146 73 G CA 1.054 45.873 45.100 -0.468 0.000 0.769 73 G HN 0.277 nan 8.290 nan 0.000 0.547 74 M N 0.738 119.964 119.600 -0.623 0.000 2.175 74 M HA 0.065 4.545 4.480 -0.001 0.000 0.264 74 M C 3.006 179.158 176.300 -0.247 0.000 1.063 74 M CA 1.207 56.273 55.300 -0.391 0.000 1.119 74 M CB -0.139 32.451 32.600 -0.017 0.000 1.377 74 M HN 0.308 nan 8.290 nan 0.000 0.415 75 A N 0.134 122.845 122.820 -0.181 0.000 1.898 75 A HA -0.190 4.129 4.320 -0.001 0.000 0.216 75 A C 2.001 179.410 177.584 -0.293 0.000 1.181 75 A CA 1.456 53.346 52.037 -0.246 0.000 0.620 75 A CB -0.625 18.136 19.000 -0.397 0.000 0.819 75 A HN 0.535 nan 8.150 nan 0.000 0.442 76 Q N -0.378 119.218 119.800 -0.339 0.000 2.167 76 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 76 Q C 2.353 178.212 176.000 -0.235 0.000 0.970 76 Q CA 1.487 57.077 55.803 -0.357 0.000 0.855 76 Q CB -0.126 28.322 28.738 -0.483 0.000 0.911 76 Q HN 0.632 nan 8.270 nan 0.000 0.438 77 S N 0.177 115.714 115.700 -0.273 0.000 2.383 77 S HA -0.097 4.372 4.470 -0.001 0.000 0.227 77 S C 1.891 176.440 174.600 -0.085 0.000 1.026 77 S CA 1.066 59.164 58.200 -0.169 0.000 0.981 77 S CB -0.373 62.719 63.200 -0.181 0.000 0.818 77 S HN 0.628 nan 8.310 nan 0.000 0.472 78 G N 1.200 109.930 108.800 -0.116 0.000 2.402 78 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.216 78 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.216 78 G C 1.444 176.246 174.900 -0.163 0.000 1.162 78 G CA 0.844 45.886 45.100 -0.096 0.000 0.777 78 G HN 0.549 nan 8.290 nan 0.000 0.539 79 G N 0.410 109.115 108.800 -0.159 0.000 2.418 79 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 79 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 79 G C 1.612 176.433 174.900 -0.132 0.000 1.158 79 G CA 0.905 45.908 45.100 -0.163 0.000 0.771 79 G HN 0.344 nan 8.290 nan 0.000 0.545 80 F N 0.928 120.758 119.950 -0.201 0.000 2.102 80 F HA -0.010 4.516 4.527 -0.002 0.000 0.298 80 F C 2.306 177.986 175.800 -0.199 0.000 1.105 80 F CA 1.351 59.242 58.000 -0.181 0.000 1.239 80 F CB -0.296 38.586 39.000 -0.197 0.000 0.991 80 F HN 0.123 nan 8.300 nan 0.000 0.474 81 L N 0.900 122.145 121.223 0.037 0.000 2.012 81 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 81 L C 2.430 179.007 176.870 -0.487 0.000 1.073 81 L CA 2.240 57.015 54.840 -0.109 0.000 0.748 81 L CB -1.509 40.497 42.059 -0.090 0.000 0.891 81 L HN 0.144 nan 8.230 nan 0.000 0.431 82 A N -0.937 121.400 122.820 -0.804 0.000 1.883 82 A HA -0.273 4.047 4.320 -0.001 0.000 0.217 82 A C 2.326 179.345 177.584 -0.941 0.000 1.186 82 A CA 2.017 53.054 52.037 -1.667 0.000 0.624 82 A CB -1.272 16.692 19.000 -1.726 0.000 0.822 82 A HN 0.589 nan 8.150 nan 0.000 0.444 83 F N 1.713 121.316 119.950 -0.578 0.000 2.113 83 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 83 F C 2.750 178.409 175.800 -0.236 0.000 1.103 83 F CA 2.433 60.268 58.000 -0.276 0.000 1.248 83 F CB -0.396 38.468 39.000 -0.226 0.000 0.999 83 F HN 0.335 nan 8.300 nan 0.000 0.475 84 T N -3.001 111.489 114.554 -0.107 0.000 2.962 84 T HA -0.104 4.246 4.350 -0.001 0.000 0.270 84 T C 2.018 176.642 174.700 -0.127 0.000 1.088 84 T CA 1.305 63.354 62.100 -0.086 0.000 1.127 84 T CB -0.609 68.150 68.868 -0.182 0.000 0.883 84 T HN 0.213 nan 8.240 nan 0.000 0.493 85 S N 0.806 116.372 115.700 -0.223 0.000 2.436 85 S HA 0.168 4.637 4.470 -0.001 0.000 0.228 85 S C 1.686 176.177 174.600 -0.182 0.000 1.014 85 S CA 0.240 58.355 58.200 -0.141 0.000 0.950 85 S CB -0.258 62.880 63.200 -0.104 0.000 0.784 85 S HN 0.211 nan 8.310 nan 0.000 0.504 86 L N -0.072 120.918 121.223 -0.388 0.000 2.062 86 L HA 0.167 4.506 4.340 -0.001 0.000 0.202 86 L C 1.585 178.024 176.870 -0.718 0.000 1.079 86 L CA 1.475 55.905 54.840 -0.684 0.000 0.755 86 L CB -1.178 40.103 42.059 -1.295 0.000 0.913 86 L HN 0.482 nan 8.230 nan 0.000 0.445 87 W N -0.454 120.586 121.300 -0.433 0.000 3.127 87 W HA 0.467 5.126 4.660 -0.001 0.000 0.344 87 W C 1.080 177.501 176.519 -0.163 0.000 1.151 87 W CA 0.619 57.770 57.345 -0.324 0.000 1.765 87 W CB -0.478 28.692 29.460 -0.483 0.000 1.085 87 W HN 0.293 nan 8.180 nan 0.000 0.596 88 G N 1.839 110.667 108.800 0.047 0.000 2.593 88 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.237 88 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.237 88 G C -0.963 174.075 174.900 0.229 0.000 1.312 88 G CA -0.487 44.694 45.100 0.136 0.000 0.896 88 G HN 0.069 nan 8.290 nan 0.000 0.574 89 F N 2.845 122.877 119.950 0.136 0.000 2.515 89 F HA 0.543 5.070 4.527 -0.001 0.000 0.353 89 F C 0.084 175.975 175.800 0.151 0.000 1.213 89 F CA -0.479 57.601 58.000 0.132 0.000 1.194 89 F CB 0.477 39.578 39.000 0.169 0.000 1.488 89 F HN 0.348 nan 8.300 nan 0.000 0.619 90 D N 7.535 127.849 120.400 -0.143 0.000 2.389 90 D HA 0.276 4.915 4.640 -0.001 0.000 0.256 90 D C -2.173 173.972 176.300 -0.257 0.000 1.239 90 D CA -1.928 52.001 54.000 -0.120 0.000 0.925 90 D CB 2.072 42.900 40.800 0.046 0.000 1.145 90 D HN 0.184 nan 8.370 nan 0.000 0.542 91 P HA -0.085 nan 4.420 nan 0.000 0.218 91 P C 1.141 178.303 177.300 -0.230 0.000 1.149 91 P CA 0.702 63.586 63.100 -0.361 0.000 0.817 91 P CB 0.639 32.181 31.700 -0.263 0.000 0.785 92 E N -0.661 119.445 120.200 -0.157 0.000 2.106 92 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 92 E C 2.040 178.545 176.600 -0.158 0.000 0.984 92 E CA 0.949 57.273 56.400 -0.127 0.000 0.806 92 E CB -0.585 29.064 29.700 -0.086 0.000 0.750 92 E HN 0.348 nan 8.360 nan 0.000 0.458 93 I N 0.536 121.000 120.570 -0.177 0.000 2.406 93 I HA -0.133 4.037 4.170 -0.001 0.000 0.249 93 I C 2.339 178.319 176.117 -0.228 0.000 1.122 93 I CA 0.689 61.822 61.300 -0.278 0.000 1.431 93 I CB -0.187 37.522 38.000 -0.486 0.000 1.087 93 I HN -0.034 nan 8.210 nan 0.000 0.424 94 A N 1.922 124.628 122.820 -0.190 0.000 1.930 94 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 94 A C 2.230 179.613 177.584 -0.336 0.000 1.175 94 A CA 1.681 53.435 52.037 -0.472 0.000 0.627 94 A CB -0.566 17.801 19.000 -1.055 0.000 0.815 94 A HN 0.529 nan 8.150 nan 0.000 0.443 95 K N 0.057 120.303 120.400 -0.256 0.000 2.519 95 K HA -0.099 4.221 4.320 -0.001 0.000 0.196 95 K C 0.820 177.331 176.600 -0.149 0.000 1.041 95 K CA 1.668 57.842 56.287 -0.188 0.000 0.954 95 K CB -0.600 31.812 32.500 -0.146 0.000 0.774 95 K HN 0.467 nan 8.250 nan 0.000 0.480 96 T N -1.970 112.495 114.554 -0.148 0.000 3.182 96 T HA 0.267 4.617 4.350 -0.001 0.000 0.277 96 T C -0.112 174.532 174.700 -0.094 0.000 1.013 96 T CA -0.867 61.166 62.100 -0.111 0.000 0.900 96 T CB 0.246 69.054 68.868 -0.099 0.000 1.098 96 T HN -0.056 nan 8.240 nan 0.000 0.543 97 K N 1.935 122.273 120.400 -0.104 0.000 2.166 97 K HA 0.753 5.073 4.320 -0.001 0.000 0.245 97 K C -0.030 176.522 176.600 -0.080 0.000 0.967 97 K CA -0.866 55.392 56.287 -0.048 0.000 0.863 97 K CB 2.382 34.896 32.500 0.024 0.000 1.107 97 K HN 0.477 nan 8.250 nan 0.000 0.436 98 I N -2.875 117.659 120.570 -0.060 0.000 3.239 98 I HA 0.617 4.786 4.170 -0.001 0.000 0.314 98 I C -0.812 175.229 176.117 -0.126 0.000 1.126 98 I CA -1.405 59.791 61.300 -0.173 0.000 0.973 98 I CB 2.179 40.010 38.000 -0.282 0.000 1.252 98 I HN 0.054 nan 8.210 nan 0.000 0.463 99 V N 2.188 121.966 119.914 -0.228 0.000 2.525 99 V HA 0.420 4.539 4.120 -0.001 0.000 0.299 99 V C -1.324 174.674 176.094 -0.161 0.000 1.034 99 V CA -0.390 61.853 62.300 -0.094 0.000 0.863 99 V CB 1.319 33.137 31.823 -0.008 0.000 0.999 99 V HN 0.541 nan 8.190 nan 0.000 0.423 100 Y N 3.434 123.745 120.300 0.019 0.000 2.342 100 Y HA 0.583 5.132 4.550 -0.003 0.000 0.334 100 Y C 0.023 175.965 175.900 0.070 0.000 1.067 100 Y CA -0.737 57.398 58.100 0.059 0.000 1.128 100 Y CB 1.376 39.878 38.460 0.070 0.000 1.200 100 Y HN 0.537 nan 8.280 nan 0.000 0.464 101 F N 3.198 123.270 119.950 0.204 0.000 2.484 101 F HA 0.144 4.670 4.527 -0.001 0.000 0.360 101 F C 0.934 176.815 175.800 0.134 0.000 1.101 101 F CA 0.326 58.409 58.000 0.138 0.000 1.251 101 F CB 0.806 39.865 39.000 0.098 0.000 1.132 101 F HN 0.607 nan 8.300 nan 0.000 0.570 102 M N 0.900 120.720 119.600 0.365 0.000 2.925 102 M HA 0.122 4.601 4.480 -0.001 0.000 0.249 102 M C -0.003 176.414 176.300 0.195 0.000 1.439 102 M CA 0.513 55.946 55.300 0.222 0.000 1.217 102 M CB 0.588 33.280 32.600 0.155 0.000 1.245 102 M HN 0.632 nan 8.290 nan 0.000 0.552 103 T N -0.887 113.809 114.554 0.237 0.000 2.868 103 T HA 0.724 5.073 4.350 -0.001 0.000 0.306 103 T C -0.917 173.898 174.700 0.193 0.000 1.224 103 T CA -0.801 61.394 62.100 0.159 0.000 1.012 103 T CB 2.292 71.224 68.868 0.107 0.000 1.221 103 T HN 0.093 nan 8.240 nan 0.000 0.499 104 I N 1.163 121.788 120.570 0.092 0.000 2.569 104 I HA 0.532 4.702 4.170 -0.001 0.000 0.290 104 I C -1.206 174.935 176.117 0.041 0.000 1.088 104 I CA -0.728 60.615 61.300 0.073 0.000 1.047 104 I CB 2.189 40.165 38.000 -0.041 0.000 1.237 104 I HN 0.711 nan 8.210 nan 0.000 0.421 105 D N 4.784 125.210 120.400 0.044 0.000 2.602 105 D HA 0.251 4.891 4.640 -0.001 0.000 0.236 105 D C -0.732 175.571 176.300 0.005 0.000 1.209 105 D CA -0.701 53.312 54.000 0.023 0.000 0.831 105 D CB 2.436 43.255 40.800 0.030 0.000 1.478 105 D HN 0.391 nan 8.370 nan 0.000 0.438 106 K N 0.068 120.464 120.400 -0.006 0.000 3.177 106 K HA -0.183 4.136 4.320 -0.001 0.000 0.266 106 K C 0.044 176.608 176.600 -0.060 0.000 0.937 106 K CA 0.253 56.527 56.287 -0.022 0.000 0.702 106 K CB -1.358 31.137 32.500 -0.009 0.000 1.365 106 K HN 0.309 nan 8.250 nan 0.000 0.466 107 V N -1.386 118.470 119.914 -0.098 0.000 2.509 107 V HA 0.550 4.669 4.120 -0.001 0.000 0.284 107 V C 0.016 175.931 176.094 -0.299 0.000 1.047 107 V CA -0.381 61.784 62.300 -0.225 0.000 0.952 107 V CB 1.739 33.398 31.823 -0.274 0.000 0.988 107 V HN 0.316 nan 8.190 nan 0.000 0.469 108 K N 4.807 124.977 120.400 -0.385 0.000 2.507 108 K HA 0.564 4.883 4.320 -0.001 0.000 0.251 108 K C -1.816 174.567 176.600 -0.362 0.000 0.943 108 K CA -0.618 55.505 56.287 -0.273 0.000 0.794 108 K CB 1.700 34.139 32.500 -0.101 0.000 1.188 108 K HN 0.711 nan 8.250 nan 0.000 0.428 109 F N 3.571 123.555 119.950 0.056 0.000 2.404 109 F HA 0.439 4.965 4.527 -0.000 0.000 0.354 109 F C 1.321 177.156 175.800 0.059 0.000 1.122 109 F CA -0.578 57.462 58.000 0.066 0.000 1.080 109 F CB 1.570 40.616 39.000 0.077 0.000 1.131 109 F HN 0.498 nan 8.300 nan 0.000 0.471 110 R N 2.252 122.873 120.500 0.201 0.000 2.191 110 R HA 0.408 4.748 4.340 -0.001 0.000 0.196 110 R C -0.273 176.104 176.300 0.128 0.000 0.991 110 R CA 0.438 56.617 56.100 0.131 0.000 1.075 110 R CB 0.597 30.944 30.300 0.079 0.000 1.040 110 R HN 0.476 nan 8.270 nan 0.000 0.526 111 I N 2.564 123.222 120.570 0.147 0.000 2.569 111 I HA 0.300 4.469 4.170 -0.001 0.000 0.290 111 I C -2.423 173.782 176.117 0.148 0.000 1.088 111 I CA -2.656 58.718 61.300 0.122 0.000 1.047 111 I CB 2.501 40.555 38.000 0.089 0.000 1.237 111 I HN -0.145 nan 8.210 nan 0.000 0.421 112 P HA 0.125 nan 4.420 nan 0.000 0.271 112 P C -0.676 176.719 177.300 0.158 0.000 1.216 112 P CA -0.117 63.073 63.100 0.151 0.000 0.776 112 P CB 1.281 33.063 31.700 0.137 0.000 0.881 113 V N 3.608 123.644 119.914 0.204 0.000 2.427 113 V HA 0.439 4.559 4.120 -0.001 0.000 0.286 113 V C 0.926 177.170 176.094 0.249 0.000 1.034 113 V CA 0.005 62.426 62.300 0.203 0.000 0.893 113 V CB 1.274 33.242 31.823 0.241 0.000 0.982 113 V HN 0.870 nan 8.190 nan 0.000 0.452 114 T N 3.372 118.024 114.554 0.163 0.000 2.887 114 T HA 0.642 4.991 4.350 -0.001 0.000 0.292 114 T C -3.084 171.647 174.700 0.052 0.000 1.087 114 T CA -2.628 59.551 62.100 0.132 0.000 1.009 114 T CB 2.098 71.008 68.868 0.070 0.000 1.203 114 T HN 0.319 nan 8.240 nan 0.000 0.518 115 P HA 0.305 nan 4.420 nan 0.000 0.264 115 P C 1.067 178.356 177.300 -0.019 0.000 1.183 115 P CA 1.625 64.682 63.100 -0.073 0.000 0.763 115 P CB 0.161 31.767 31.700 -0.157 0.000 0.807 116 G N 1.636 110.436 108.800 0.001 0.000 2.194 116 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.236 116 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.236 116 G C -0.076 174.815 174.900 -0.014 0.000 0.987 116 G CA -0.356 44.742 45.100 -0.005 0.000 0.635 116 G HN 0.492 nan 8.290 nan 0.000 0.520 117 D N 0.017 120.407 120.400 -0.017 0.000 2.304 117 D HA 0.511 5.150 4.640 -0.001 0.000 0.247 117 D C 0.634 176.898 176.300 -0.061 0.000 1.089 117 D CA -0.231 53.748 54.000 -0.035 0.000 0.910 117 D CB 0.965 41.751 40.800 -0.023 0.000 1.199 117 D HN 0.349 nan 8.370 nan 0.000 0.426 118 R N 2.306 122.755 120.500 -0.085 0.000 2.278 118 R HA 0.265 4.604 4.340 -0.001 0.000 0.322 118 R C -0.962 175.259 176.300 -0.133 0.000 1.058 118 R CA -0.788 55.242 56.100 -0.117 0.000 0.991 118 R CB 0.055 30.229 30.300 -0.210 0.000 1.140 118 R HN 0.197 nan 8.270 nan 0.000 0.518 119 L N 3.990 125.119 121.223 -0.157 0.000 2.407 119 L HA 0.192 4.531 4.340 -0.001 0.000 0.282 119 L C -0.269 176.378 176.870 -0.370 0.000 1.110 119 L CA 0.564 55.252 54.840 -0.254 0.000 0.863 119 L CB 0.749 42.602 42.059 -0.343 0.000 1.207 119 L HN 0.591 nan 8.230 nan 0.000 0.454 120 E N 4.361 124.430 120.200 -0.219 0.000 2.146 120 E HA 0.208 4.557 4.350 -0.001 0.000 0.282 120 E C -1.420 175.179 176.600 -0.002 0.000 0.989 120 E CA -0.567 55.778 56.400 -0.092 0.000 0.799 120 E CB 0.568 30.318 29.700 0.084 0.000 1.088 120 E HN 0.563 nan 8.360 nan 0.000 0.397 121 Y N 3.010 123.430 120.300 0.201 0.000 2.326 121 Y HA 0.262 4.811 4.550 -0.001 0.000 0.337 121 Y C 0.135 176.151 175.900 0.193 0.000 1.023 121 Y CA -0.722 57.490 58.100 0.186 0.000 1.143 121 Y CB 1.092 39.604 38.460 0.086 0.000 1.183 121 Y HN 0.422 nan 8.280 nan 0.000 0.485 122 H N 4.895 124.079 119.070 0.190 0.000 2.762 122 H HA 0.346 4.902 4.556 -0.001 0.000 0.310 122 H C -1.105 174.287 175.328 0.107 0.000 1.004 122 H CA -0.759 55.361 56.048 0.119 0.000 1.267 122 H CB 1.329 31.141 29.762 0.082 0.000 1.437 122 H HN 0.362 nan 8.280 nan 0.000 0.498 123 L N 2.876 124.202 121.223 0.172 0.000 2.346 123 L HA 0.408 4.747 4.340 -0.001 0.000 0.274 123 L C 0.183 177.121 176.870 0.112 0.000 1.007 123 L CA -0.472 54.444 54.840 0.127 0.000 0.818 123 L CB 2.123 44.232 42.059 0.084 0.000 1.284 123 L HN 0.650 nan 8.230 nan 0.000 0.424 124 E N 1.156 121.424 120.200 0.113 0.000 2.266 124 E HA 0.426 4.775 4.350 -0.001 0.000 0.268 124 E C -1.077 175.602 176.600 0.131 0.000 0.879 124 E CA -0.828 55.640 56.400 0.113 0.000 0.762 124 E CB 3.135 32.895 29.700 0.100 0.000 1.199 124 E HN 0.196 nan 8.360 nan 0.000 0.422 125 V N 4.563 124.572 119.914 0.159 0.000 2.439 125 V HA 0.003 4.122 4.120 -0.001 0.000 0.271 125 V C 1.085 177.266 176.094 0.144 0.000 1.040 125 V CA 0.454 62.879 62.300 0.207 0.000 1.002 125 V CB 0.286 32.278 31.823 0.282 0.000 1.000 125 V HN 0.712 nan 8.190 nan 0.000 0.477 126 L N 3.701 124.997 121.223 0.121 0.000 2.249 126 L HA 0.293 4.632 4.340 -0.001 0.000 0.207 126 L C 0.951 177.842 176.870 0.035 0.000 1.090 126 L CA 0.707 55.589 54.840 0.071 0.000 0.802 126 L CB 0.065 42.160 42.059 0.061 0.000 0.947 126 L HN 0.632 nan 8.230 nan 0.000 0.453 127 K N -0.087 120.332 120.400 0.031 0.000 2.609 127 K HA 0.250 4.570 4.320 -0.001 0.000 0.261 127 K C -1.741 174.790 176.600 -0.115 0.000 0.945 127 K CA -0.568 55.677 56.287 -0.070 0.000 0.898 127 K CB 1.185 33.641 32.500 -0.075 0.000 1.349 127 K HN 0.169 nan 8.250 nan 0.000 0.420 128 H N 0.850 119.690 119.070 -0.384 0.000 2.894 128 H HA 0.728 5.284 4.556 -0.001 0.000 0.367 128 H C -1.669 173.310 175.328 -0.581 0.000 1.144 128 H CA -0.949 54.670 56.048 -0.715 0.000 1.180 128 H CB 2.064 30.852 29.762 -1.622 0.000 1.758 128 H HN 0.433 nan 8.280 nan 0.000 0.541 129 K N 3.072 123.189 120.400 -0.472 0.000 2.652 129 K HA 0.496 4.815 4.320 -0.001 0.000 0.249 129 K C 0.670 177.153 176.600 -0.196 0.000 0.986 129 K CA 0.411 56.504 56.287 -0.322 0.000 0.867 129 K CB 1.192 33.557 32.500 -0.225 0.000 1.201 129 K HN 1.214 nan 8.250 nan 0.000 0.450 130 G N 3.709 112.424 108.800 -0.142 0.000 2.596 130 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.304 130 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.304 130 G C 0.642 175.566 174.900 0.041 0.000 1.189 130 G CA 0.509 45.577 45.100 -0.053 0.000 0.986 130 G HN 0.520 nan 8.290 nan 0.000 0.548 131 M N 0.606 120.266 119.600 0.101 0.000 2.541 131 M HA 0.323 4.803 4.480 -0.001 0.000 0.252 131 M C 1.342 177.836 176.300 0.324 0.000 1.125 131 M CA 0.659 56.100 55.300 0.235 0.000 1.091 131 M CB -0.354 32.359 32.600 0.187 0.000 1.420 131 M HN 0.335 nan 8.290 nan 0.000 0.486 132 I N 0.517 121.181 120.570 0.158 0.000 2.291 132 I HA 0.079 4.248 4.170 -0.001 0.000 0.292 132 I C -1.080 175.081 176.117 0.074 0.000 1.064 132 I CA -0.314 61.071 61.300 0.141 0.000 1.269 132 I CB 0.181 38.207 38.000 0.044 0.000 1.418 132 I HN 0.099 nan 8.210 nan 0.000 0.485 133 W N 5.143 126.468 121.300 0.043 0.000 2.529 133 W HA 0.477 5.136 4.660 -0.001 0.000 0.321 133 W C 0.020 176.565 176.519 0.043 0.000 1.047 133 W CA -0.591 56.786 57.345 0.054 0.000 1.216 133 W CB 1.168 30.637 29.460 0.015 0.000 1.357 133 W HN 0.360 nan 8.180 nan 0.000 0.489 134 Q N 3.366 123.298 119.800 0.220 0.000 2.381 134 Q HA 0.545 4.885 4.340 -0.001 0.000 0.263 134 Q C -1.041 175.058 176.000 0.165 0.000 1.030 134 Q CA -0.524 55.372 55.803 0.154 0.000 0.772 134 Q CB 1.210 30.000 28.738 0.085 0.000 1.232 134 Q HN 0.485 nan 8.270 nan 0.000 0.476 135 V N 0.467 120.476 119.914 0.159 0.000 2.881 135 V HA 1.067 5.186 4.120 -0.001 0.000 0.316 135 V C -0.087 176.072 176.094 0.107 0.000 1.070 135 V CA -0.297 62.088 62.300 0.140 0.000 0.976 135 V CB 1.723 33.624 31.823 0.130 0.000 1.038 135 V HN 0.705 nan 8.190 nan 0.000 0.446 136 G N -0.350 108.509 108.800 0.098 0.000 2.696 136 G HA2 0.897 4.857 3.960 -0.001 0.000 0.295 136 G HA3 0.897 4.857 3.960 -0.001 0.000 0.295 136 G C -0.457 174.496 174.900 0.088 0.000 1.398 136 G CA -0.074 45.076 45.100 0.083 0.000 0.920 136 G HN 1.677 nan 8.290 nan 0.000 0.492 137 G N -0.846 108.003 108.800 0.082 0.000 2.392 137 G HA2 0.786 4.746 3.960 -0.001 0.000 0.260 137 G HA3 0.786 4.746 3.960 -0.001 0.000 0.260 137 G C -0.508 174.441 174.900 0.082 0.000 1.226 137 G CA 0.827 45.984 45.100 0.096 0.000 0.913 137 G HN 1.692 nan 8.290 nan 0.000 0.483 138 T N -2.451 112.166 114.554 0.105 0.000 2.865 138 T HA 0.861 5.211 4.350 -0.001 0.000 0.294 138 T C -0.477 174.308 174.700 0.142 0.000 1.119 138 T CA 0.125 62.268 62.100 0.072 0.000 1.007 138 T CB 1.753 70.611 68.868 -0.016 0.000 1.225 138 T HN 2.086 nan 8.240 nan 0.000 0.515 139 A N 0.996 123.892 122.820 0.126 0.000 2.342 139 A HA 0.771 5.091 4.320 -0.001 0.000 0.323 139 A C -0.541 177.072 177.584 0.048 0.000 1.125 139 A CA -0.772 51.359 52.037 0.158 0.000 0.785 139 A CB 1.177 20.312 19.000 0.225 0.000 1.221 139 A HN 0.810 nan 8.150 nan 0.000 0.463 140 Q N 0.405 120.209 119.800 0.007 0.000 2.397 140 Q HA 0.656 4.996 4.340 -0.001 0.000 0.275 140 Q C -1.547 174.433 176.000 -0.032 0.000 1.090 140 Q CA -0.848 54.935 55.803 -0.034 0.000 0.809 140 Q CB 3.013 31.684 28.738 -0.111 0.000 1.362 140 Q HN 0.478 nan 8.270 nan 0.000 0.431 141 V N 2.270 122.168 119.914 -0.026 0.000 2.447 141 V HA 0.167 4.287 4.120 -0.001 0.000 0.292 141 V C -0.493 175.583 176.094 -0.030 0.000 1.021 141 V CA -0.421 61.860 62.300 -0.033 0.000 0.850 141 V CB 1.520 33.335 31.823 -0.013 0.000 1.005 141 V HN 0.949 nan 8.190 nan 0.000 0.426 142 D N 4.332 124.706 120.400 -0.043 0.000 2.746 142 D HA -0.167 4.472 4.640 -0.001 0.000 0.236 142 D C 1.274 177.556 176.300 -0.029 0.000 1.129 142 D CA 2.080 56.057 54.000 -0.037 0.000 0.691 142 D CB -1.089 39.694 40.800 -0.029 0.000 1.077 142 D HN 1.541 nan 8.370 nan 0.000 0.432 143 G N -0.738 108.043 108.800 -0.032 0.000 2.205 143 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.261 143 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.261 143 G C 0.396 175.271 174.900 -0.042 0.000 0.980 143 G CA 0.777 45.857 45.100 -0.033 0.000 0.632 143 G HN 0.619 nan 8.290 nan 0.000 0.533 144 K N 0.246 120.627 120.400 -0.032 0.000 2.130 144 K HA 0.589 4.908 4.320 -0.001 0.000 0.268 144 K C 0.172 176.756 176.600 -0.027 0.000 0.983 144 K CA -0.823 55.450 56.287 -0.024 0.000 0.893 144 K CB 2.555 35.051 32.500 -0.006 0.000 1.066 144 K HN 0.001 nan 8.250 nan 0.000 0.450 145 V N 3.847 123.746 119.914 -0.025 0.000 2.439 145 V HA -0.036 4.084 4.120 -0.001 0.000 0.271 145 V C 1.197 177.304 176.094 0.022 0.000 1.040 145 V CA -0.008 62.281 62.300 -0.019 0.000 1.002 145 V CB 0.734 32.542 31.823 -0.025 0.000 1.000 145 V HN 0.745 nan 8.190 nan 0.000 0.477 146 V N 2.235 122.178 119.914 0.047 0.000 3.471 146 V HA 0.704 4.824 4.120 -0.001 0.000 0.258 146 V C 0.668 176.846 176.094 0.141 0.000 1.192 146 V CA 0.804 63.164 62.300 0.100 0.000 1.116 146 V CB -0.065 31.829 31.823 0.117 0.000 0.792 146 V HN 0.902 nan 8.190 nan 0.000 0.459 147 A N -0.238 122.638 122.820 0.094 0.000 2.605 147 A HA 0.791 5.111 4.320 -0.001 0.000 0.294 147 A C -1.190 176.383 177.584 -0.018 0.000 1.062 147 A CA -0.705 51.355 52.037 0.037 0.000 0.682 147 A CB 1.439 20.518 19.000 0.131 0.000 1.278 147 A HN 0.416 nan 8.150 nan 0.000 0.410 148 E N -0.255 119.881 120.200 -0.108 0.000 2.293 148 E HA 0.737 5.087 4.350 -0.001 0.000 0.270 148 E C -0.595 175.942 176.600 -0.105 0.000 0.879 148 E CA -0.731 55.628 56.400 -0.069 0.000 0.756 148 E CB 2.460 32.123 29.700 -0.062 0.000 1.208 148 E HN 1.324 nan 8.360 nan 0.000 0.428 149 A N 2.222 125.024 122.820 -0.031 0.000 2.605 149 A HA 0.569 4.888 4.320 -0.001 0.000 0.294 149 A C -1.606 175.999 177.584 0.035 0.000 1.062 149 A CA -0.683 51.344 52.037 -0.016 0.000 0.682 149 A CB 1.929 20.931 19.000 0.002 0.000 1.278 149 A HN 0.623 nan 8.150 nan 0.000 0.410 150 E N 0.432 120.660 120.200 0.046 0.000 2.256 150 E HA 0.672 5.021 4.350 -0.001 0.000 0.268 150 E C -1.613 175.052 176.600 0.109 0.000 0.877 150 E CA -0.639 55.803 56.400 0.070 0.000 0.757 150 E CB 1.546 31.276 29.700 0.051 0.000 1.183 150 E HN 1.005 nan 8.360 nan 0.000 0.418 151 L N 1.103 122.408 121.223 0.136 0.000 2.469 151 L HA 0.676 5.016 4.340 -0.001 0.000 0.256 151 L C -1.500 175.467 176.870 0.161 0.000 1.006 151 L CA -0.907 54.053 54.840 0.201 0.000 0.832 151 L CB 1.938 44.194 42.059 0.329 0.000 1.421 151 L HN 0.358 nan 8.230 nan 0.000 0.410 152 K N 1.371 121.880 120.400 0.182 0.000 2.463 152 K HA 0.905 5.225 4.320 -0.001 0.000 0.255 152 K C -1.396 175.284 176.600 0.134 0.000 0.942 152 K CA -0.383 55.992 56.287 0.146 0.000 0.814 152 K CB 1.862 34.438 32.500 0.128 0.000 1.122 152 K HN 1.045 nan 8.250 nan 0.000 0.425 153 A N 4.231 127.106 122.820 0.091 0.000 2.384 153 A HA 0.707 5.026 4.320 -0.001 0.000 0.312 153 A C -1.286 176.380 177.584 0.138 0.000 1.113 153 A CA -0.901 51.160 52.037 0.039 0.000 0.779 153 A CB 1.582 20.497 19.000 -0.142 0.000 1.307 153 A HN 0.779 nan 8.150 nan 0.000 0.436 154 M N 2.150 121.843 119.600 0.155 0.000 2.393 154 M HA 0.572 5.051 4.480 -0.001 0.000 0.316 154 M C -1.755 174.673 176.300 0.213 0.000 1.087 154 M CA -0.577 54.840 55.300 0.197 0.000 0.937 154 M CB 1.033 33.738 32.600 0.174 0.000 1.668 154 M HN 0.641 nan 8.290 nan 0.000 0.438 155 I N 3.915 124.617 120.570 0.219 0.000 2.331 155 I HA 0.578 4.748 4.170 -0.001 0.000 0.292 155 I C -0.244 176.021 176.117 0.246 0.000 0.998 155 I CA -0.399 61.034 61.300 0.222 0.000 1.267 155 I CB 1.540 39.692 38.000 0.254 0.000 1.386 155 I HN 0.804 nan 8.210 nan 0.000 0.476 156 A N 5.104 128.065 122.820 0.235 0.000 2.475 156 A HA 0.563 4.882 4.320 -0.001 0.000 0.301 156 A C -0.784 176.893 177.584 0.156 0.000 1.059 156 A CA -0.642 51.527 52.037 0.219 0.000 0.710 156 A CB 1.605 20.774 19.000 0.283 0.000 1.288 156 A HN 0.640 nan 8.150 nan 0.000 0.408 157 E N 1.225 121.497 120.200 0.119 0.000 2.344 157 E HA 0.282 4.632 4.350 -0.001 0.000 0.270 157 E C 0.027 176.660 176.600 0.056 0.000 1.021 157 E CA 0.187 56.622 56.400 0.057 0.000 0.887 157 E CB 0.273 29.997 29.700 0.041 0.000 0.997 157 E HN 0.472 nan 8.360 nan 0.000 0.429 158 R N 3.321 123.832 120.500 0.019 0.000 2.590 158 R HA 0.187 4.527 4.340 -0.001 0.000 0.274 158 R C 0.171 176.483 176.300 0.019 0.000 1.061 158 R CA 0.352 56.463 56.100 0.018 0.000 1.081 158 R CB 0.447 30.735 30.300 -0.020 0.000 0.984 158 R HN 0.709 nan 8.270 nan 0.000 0.448 159 E N 0.000 120.218 120.200 0.030 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 159 E CA 0.000 56.412 56.400 0.020 0.000 0.976 159 E CB 0.000 29.715 29.700 0.025 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440