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 2glp_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 0.000 176.932 176.870 0.104 0.000 1.165 8 L CA 0.000 54.926 54.840 0.143 0.000 0.813 8 L CB 0.000 42.112 42.059 0.089 0.000 0.961 9 Q N 0.786 120.652 119.800 0.110 0.000 2.308 9 Q HA 0.481 4.821 4.340 -0.000 0.000 0.207 9 Q C 0.669 176.627 176.000 -0.071 0.000 1.035 9 Q CA 0.872 56.575 55.803 -0.166 0.000 1.008 9 Q CB 1.693 30.010 28.738 -0.701 0.000 1.168 9 Q HN 0.256 nan 8.270 nan 0.000 0.565 10 S N -1.136 114.417 115.700 -0.245 0.000 2.728 10 S HA 0.162 4.632 4.470 -0.000 0.000 0.257 10 S C -0.557 173.961 174.600 -0.136 0.000 1.060 10 S CA -0.089 58.081 58.200 -0.050 0.000 1.126 10 S CB 0.489 63.674 63.200 -0.024 0.000 1.099 10 S HN 0.479 nan 8.310 nan 0.000 0.617 11 Q N 0.384 119.895 119.800 -0.482 0.000 2.274 11 Q HA 0.552 4.892 4.340 -0.000 0.000 0.268 11 Q C -2.084 173.477 176.000 -0.731 0.000 1.015 11 Q CA -0.548 55.007 55.803 -0.414 0.000 0.775 11 Q CB 1.139 29.720 28.738 -0.263 0.000 1.256 11 Q HN 0.336 nan 8.270 nan 0.000 0.442 12 F N 2.165 121.937 119.950 -0.297 0.000 2.576 12 F HA 0.581 5.108 4.527 0.000 0.000 0.313 12 F C -0.603 175.027 175.800 -0.284 0.000 1.078 12 F CA -0.654 57.284 58.000 -0.103 0.000 0.921 12 F CB 1.181 40.178 39.000 -0.006 0.000 1.232 12 F HN 0.406 nan 8.300 nan 0.000 0.459 13 F N 1.164 121.402 119.950 0.479 0.000 2.452 13 F HA 0.409 4.936 4.527 0.000 0.000 0.353 13 F C 1.476 177.281 175.800 0.009 0.000 1.089 13 F CA -0.736 57.326 58.000 0.103 0.000 1.080 13 F CB 0.261 39.263 39.000 0.003 0.000 1.399 13 F HN 0.383 nan 8.300 nan 0.000 0.492 14 I N 1.264 121.913 120.570 0.133 0.000 2.315 14 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 14 I C 2.322 178.462 176.117 0.037 0.000 1.125 14 I CA 1.810 63.138 61.300 0.046 0.000 1.392 14 I CB -0.767 37.251 38.000 0.030 0.000 1.065 14 I HN 0.711 nan 8.210 nan 0.000 0.424 15 E N -1.041 119.139 120.200 -0.033 0.000 2.110 15 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 15 E C 1.907 178.529 176.600 0.038 0.000 0.988 15 E CA 1.887 58.241 56.400 -0.076 0.000 0.804 15 E CB -0.799 28.772 29.700 -0.214 0.000 0.745 15 E HN 0.680 nan 8.360 nan 0.000 0.458 16 H N 0.468 119.732 119.070 0.323 0.000 2.436 16 H HA 0.138 4.694 4.556 -0.000 0.000 0.294 16 H C 2.092 177.709 175.328 0.481 0.000 1.048 16 H CA 1.032 57.404 56.048 0.540 0.000 1.353 16 H CB 0.107 30.232 29.762 0.605 0.000 1.414 16 H HN 0.099 nan 8.280 nan 0.000 0.536 17 I N 0.584 121.372 120.570 0.363 0.000 2.315 17 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 17 I C 1.799 178.013 176.117 0.163 0.000 1.117 17 I CA 0.965 62.408 61.300 0.238 0.000 1.404 17 I CB -0.098 37.907 38.000 0.008 0.000 1.071 17 I HN 0.246 nan 8.210 nan 0.000 0.419 18 L N 0.031 121.322 121.223 0.114 0.000 2.131 18 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 18 L C 2.382 179.258 176.870 0.011 0.000 1.092 18 L CA 1.379 56.250 54.840 0.053 0.000 0.759 18 L CB -0.426 41.658 42.059 0.041 0.000 0.903 18 L HN 0.328 nan 8.230 nan 0.000 0.435 19 Q N -0.859 118.965 119.800 0.040 0.000 2.432 19 Q HA -0.043 4.297 4.340 -0.000 0.000 0.205 19 Q C 1.691 177.516 176.000 -0.292 0.000 0.945 19 Q CA 0.571 56.328 55.803 -0.076 0.000 0.924 19 Q CB 0.492 29.239 28.738 0.015 0.000 1.016 19 Q HN 0.459 nan 8.270 nan 0.000 0.503 20 I N -0.386 120.022 120.570 -0.269 0.000 3.194 20 I HA 0.070 4.240 4.170 -0.000 0.000 0.271 20 I C 0.884 176.721 176.117 -0.468 0.000 1.150 20 I CA 0.522 61.482 61.300 -0.568 0.000 1.440 20 I CB -0.229 37.419 38.000 -0.587 0.000 1.276 20 I HN 0.085 nan 8.210 nan 0.000 0.457 21 L N 3.134 124.262 121.223 -0.158 0.000 2.375 21 L HA 0.193 4.533 4.340 -0.000 0.000 0.271 21 L C -1.138 175.696 176.870 -0.060 0.000 1.107 21 L CA -1.121 53.689 54.840 -0.051 0.000 0.806 21 L CB 0.892 43.019 42.059 0.113 0.000 1.146 21 L HN -0.030 nan 8.230 nan 0.000 0.447 22 P HA -0.034 nan 4.420 nan 0.000 0.230 22 P C 0.097 177.308 177.300 -0.149 0.000 1.168 22 P CA 0.454 63.453 63.100 -0.169 0.000 0.793 22 P CB 0.150 31.695 31.700 -0.260 0.000 0.851 23 H N 0.606 119.623 119.070 -0.088 0.000 2.929 23 H HA 0.245 4.801 4.556 -0.000 0.000 0.358 23 H C 1.123 176.428 175.328 -0.039 0.000 1.111 23 H CA 0.786 56.795 56.048 -0.065 0.000 1.409 23 H CB 0.288 30.015 29.762 -0.059 0.000 1.373 23 H HN -0.052 nan 8.280 nan 0.000 0.610 24 R N 0.483 121.038 120.500 0.091 0.000 2.810 24 R HA 0.175 4.515 4.340 -0.000 0.000 0.266 24 R C -1.108 175.247 176.300 0.092 0.000 1.061 24 R CA -1.241 54.908 56.100 0.081 0.000 0.943 24 R CB 0.640 30.971 30.300 0.052 0.000 1.237 24 R HN 0.637 nan 8.270 nan 0.000 0.459 25 Y N 4.011 124.315 120.300 0.006 0.000 2.610 25 Y HA 0.114 4.664 4.550 0.000 0.000 0.332 25 Y C -1.150 174.745 175.900 -0.007 0.000 1.201 25 Y CA -0.609 57.491 58.100 0.000 0.000 1.465 25 Y CB 0.607 39.064 38.460 -0.004 0.000 1.283 25 Y HN 0.272 nan 8.280 nan 0.000 0.563 26 P HA 0.164 nan 4.420 nan 0.000 0.240 26 P C -0.501 176.570 177.300 -0.382 0.000 1.854 26 P CA 0.115 62.622 63.100 -0.988 0.000 1.081 26 P CB 0.335 31.332 31.700 -1.171 0.000 1.646 27 M N -0.133 119.364 119.600 -0.170 0.000 2.414 27 M HA 0.205 4.685 4.480 -0.000 0.000 0.357 27 M C -0.076 176.233 176.300 0.015 0.000 1.059 27 M CA -0.560 54.708 55.300 -0.054 0.000 0.959 27 M CB 0.472 33.076 32.600 0.006 0.000 1.522 27 M HN 0.015 nan 8.290 nan 0.000 0.551 28 L N 2.062 123.291 121.223 0.010 0.000 2.270 28 L HA 0.371 4.711 4.340 -0.000 0.000 0.286 28 L C -0.052 176.811 176.870 -0.011 0.000 1.059 28 L CA 0.343 55.188 54.840 0.009 0.000 0.839 28 L CB 0.103 42.194 42.059 0.054 0.000 1.221 28 L HN 0.216 nan 8.230 nan 0.000 0.431 29 L N 5.805 127.003 121.223 -0.042 0.000 2.912 29 L HA 0.370 4.710 4.340 -0.000 0.000 0.240 29 L C -0.520 176.399 176.870 0.082 0.000 1.262 29 L CA -0.242 54.624 54.840 0.045 0.000 1.058 29 L CB 0.124 42.250 42.059 0.111 0.000 1.383 29 L HN 0.308 nan 8.230 nan 0.000 0.512 30 V N -0.771 119.145 119.914 0.004 0.000 2.638 30 V HA 0.286 4.406 4.120 -0.000 0.000 0.306 30 V C -0.110 175.926 176.094 -0.096 0.000 1.052 30 V CA -0.439 61.858 62.300 -0.004 0.000 0.885 30 V CB 2.488 34.256 31.823 -0.093 0.000 0.999 30 V HN 0.094 nan 8.190 nan 0.000 0.424 31 D N 2.483 122.764 120.400 -0.197 0.000 2.394 31 D HA 0.200 4.840 4.640 -0.000 0.000 0.226 31 D C 0.763 176.849 176.300 -0.357 0.000 0.990 31 D CA 0.518 54.366 54.000 -0.253 0.000 0.902 31 D CB 0.930 41.571 40.800 -0.265 0.000 1.038 31 D HN 0.437 nan 8.370 nan 0.000 0.499 32 R N 0.217 120.368 120.500 -0.581 0.000 2.629 32 R HA 0.314 4.654 4.340 -0.000 0.000 0.266 32 R C -1.769 174.245 176.300 -0.477 0.000 1.051 32 R CA -0.546 55.220 56.100 -0.557 0.000 0.895 32 R CB 1.671 31.568 30.300 -0.672 0.000 1.246 32 R HN -0.221 nan 8.270 nan 0.000 0.459 33 I N 3.559 123.912 120.570 -0.361 0.000 2.336 33 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 33 I C 1.440 177.464 176.117 -0.155 0.000 0.991 33 I CA -0.243 60.919 61.300 -0.230 0.000 1.227 33 I CB 1.413 39.299 38.000 -0.190 0.000 1.366 33 I HN 0.879 nan 8.210 nan 0.000 0.466 34 T N 1.360 115.872 114.554 -0.070 0.000 3.014 34 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 34 T C 0.387 175.071 174.700 -0.028 0.000 1.060 34 T CA -0.025 62.047 62.100 -0.046 0.000 1.040 34 T CB 0.455 69.334 68.868 0.019 0.000 0.971 34 T HN 0.703 nan 8.240 nan 0.000 0.497 35 E N -0.060 120.141 120.200 0.001 0.000 2.381 35 E HA 0.496 4.846 4.350 -0.000 0.000 0.286 35 E C -2.320 174.327 176.600 0.078 0.000 0.960 35 E CA -1.118 55.301 56.400 0.031 0.000 0.793 35 E CB 1.796 31.507 29.700 0.018 0.000 1.225 35 E HN 0.134 nan 8.360 nan 0.000 0.420 36 L N 2.573 123.871 121.223 0.125 0.000 2.516 36 L HA 0.424 4.764 4.340 -0.000 0.000 0.267 36 L C -1.783 175.173 176.870 0.144 0.000 0.957 36 L CA -0.061 54.880 54.840 0.168 0.000 0.860 36 L CB 1.940 44.184 42.059 0.307 0.000 1.265 36 L HN 0.701 nan 8.230 nan 0.000 0.403 37 Q N 4.251 124.121 119.800 0.118 0.000 2.357 37 Q HA 0.730 5.070 4.340 -0.000 0.000 0.266 37 Q C -0.148 175.914 176.000 0.104 0.000 1.021 37 Q CA -0.760 55.104 55.803 0.102 0.000 0.784 37 Q CB 1.923 30.713 28.738 0.086 0.000 1.243 37 Q HN 0.924 nan 8.270 nan 0.000 0.465 38 A N 3.378 126.257 122.820 0.097 0.000 2.584 38 A HA -0.087 4.233 4.320 -0.000 0.000 0.239 38 A C 0.681 178.323 177.584 0.097 0.000 1.043 38 A CA 0.324 52.411 52.037 0.083 0.000 0.756 38 A CB -0.066 18.973 19.000 0.065 0.000 0.963 38 A HN 1.028 nan 8.150 nan 0.000 0.511 39 N N 0.191 118.968 118.700 0.130 0.000 2.900 39 N HA -0.194 4.546 4.740 -0.000 0.000 0.240 39 N C 0.769 176.390 175.510 0.185 0.000 0.953 39 N CA 1.846 54.993 53.050 0.162 0.000 0.950 39 N CB -0.421 38.127 38.487 0.103 0.000 1.102 39 N HN 0.846 nan 8.380 nan 0.000 0.593 40 Q N -0.018 119.877 119.800 0.158 0.000 2.546 40 Q HA 0.214 4.554 4.340 -0.000 0.000 0.203 40 Q C 0.723 176.805 176.000 0.137 0.000 0.740 40 Q CA 0.851 56.737 55.803 0.139 0.000 0.879 40 Q CB 0.812 29.612 28.738 0.104 0.000 1.265 40 Q HN 0.617 nan 8.270 nan 0.000 0.585 41 K N -0.532 119.941 120.400 0.120 0.000 2.522 41 K HA 0.723 5.043 4.320 -0.000 0.000 0.275 41 K C -1.235 175.426 176.600 0.101 0.000 1.006 41 K CA -0.726 55.629 56.287 0.113 0.000 0.890 41 K CB 2.308 34.871 32.500 0.106 0.000 1.475 41 K HN 0.099 nan 8.250 nan 0.000 0.441 42 I N 0.845 121.467 120.570 0.087 0.000 2.841 42 I HA 0.448 4.618 4.170 -0.000 0.000 0.298 42 I C -1.902 174.224 176.117 0.015 0.000 1.304 42 I CA -1.033 60.306 61.300 0.063 0.000 1.019 42 I CB 2.458 40.498 38.000 0.067 0.000 1.282 42 I HN 0.509 nan 8.210 nan 0.000 0.432 43 V N 6.189 126.084 119.914 -0.032 0.000 2.577 43 V HA 0.939 5.059 4.120 -0.000 0.000 0.303 43 V C -0.215 175.835 176.094 -0.074 0.000 1.042 43 V CA -0.169 62.043 62.300 -0.147 0.000 0.872 43 V CB 1.153 32.843 31.823 -0.222 0.000 0.998 43 V HN 0.905 nan 8.190 nan 0.000 0.423 44 A N 4.343 127.148 122.820 -0.025 0.000 2.567 44 A HA 1.081 5.401 4.320 -0.000 0.000 0.289 44 A C -1.621 176.023 177.584 0.099 0.000 1.177 44 A CA -0.617 51.431 52.037 0.018 0.000 0.694 44 A CB 2.253 21.250 19.000 -0.005 0.000 1.292 44 A HN 1.649 nan 8.150 nan 0.000 0.425 45 Y N -1.421 118.820 120.300 -0.098 0.000 2.656 45 Y HA 0.782 5.332 4.550 -0.000 0.000 0.334 45 Y C -1.078 174.708 175.900 -0.189 0.000 1.179 45 Y CA -0.955 56.984 58.100 -0.269 0.000 1.050 45 Y CB 1.358 39.681 38.460 -0.229 0.000 1.308 45 Y HN 0.749 nan 8.280 nan 0.000 0.456 46 K N 2.591 122.915 120.400 -0.127 0.000 2.471 46 K HA 0.432 4.752 4.320 -0.000 0.000 0.252 46 K C -1.521 175.065 176.600 -0.022 0.000 0.938 46 K CA -0.781 55.454 56.287 -0.086 0.000 0.796 46 K CB 1.274 33.742 32.500 -0.055 0.000 1.161 46 K HN 0.864 nan 8.250 nan 0.000 0.425 47 N N 3.233 121.958 118.700 0.042 0.000 2.530 47 N HA 0.238 4.978 4.740 -0.000 0.000 0.273 47 N C -0.572 174.909 175.510 -0.048 0.000 1.173 47 N CA -0.113 52.961 53.050 0.040 0.000 0.967 47 N CB 0.584 39.127 38.487 0.094 0.000 1.109 47 N HN 0.441 nan 8.380 nan 0.000 0.453 48 I N 0.946 121.484 120.570 -0.052 0.000 2.362 48 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 48 I C 0.712 176.894 176.117 0.108 0.000 0.994 48 I CA -0.382 60.903 61.300 -0.025 0.000 1.158 48 I CB 0.756 38.701 38.000 -0.092 0.000 1.315 48 I HN 0.303 nan 8.210 nan 0.000 0.451 49 T N 4.122 118.808 114.554 0.220 0.000 2.906 49 T HA 0.385 4.735 4.350 -0.000 0.000 0.295 49 T C 0.581 175.481 174.700 0.333 0.000 1.075 49 T CA -0.383 61.848 62.100 0.218 0.000 1.005 49 T CB 1.118 70.087 68.868 0.170 0.000 1.136 49 T HN 0.342 nan 8.240 nan 0.000 0.498 50 F N 3.099 123.086 119.950 0.062 0.000 2.234 50 F HA 0.136 4.663 4.527 -0.000 0.000 0.299 50 F C 1.655 177.604 175.800 0.248 0.000 1.087 50 F CA 1.123 59.131 58.000 0.014 0.000 1.340 50 F CB -0.150 38.812 39.000 -0.064 0.000 1.031 50 F HN 0.600 nan 8.300 nan 0.000 0.500 51 N N 1.890 120.716 118.700 0.209 0.000 2.747 51 N HA -0.054 4.686 4.740 -0.000 0.000 0.252 51 N C -1.176 174.397 175.510 0.105 0.000 1.352 51 N CA 0.329 53.453 53.050 0.123 0.000 0.960 51 N CB -0.662 37.914 38.487 0.148 0.000 1.303 51 N HN 0.429 nan 8.380 nan 0.000 0.518 52 E N -1.083 119.182 120.200 0.108 0.000 2.234 52 E HA 0.052 4.402 4.350 -0.000 0.000 0.266 52 E C -0.195 176.369 176.600 -0.061 0.000 0.877 52 E CA -0.618 55.814 56.400 0.053 0.000 0.758 52 E CB 1.515 31.226 29.700 0.019 0.000 1.170 52 E HN 0.094 nan 8.360 nan 0.000 0.415 53 D N 1.769 122.140 120.400 -0.049 0.000 2.182 53 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 53 D C 1.599 177.806 176.300 -0.155 0.000 0.986 53 D CA 0.834 54.791 54.000 -0.071 0.000 0.847 53 D CB 0.231 41.025 40.800 -0.010 0.000 0.942 53 D HN 0.276 nan 8.370 nan 0.000 0.467 54 V N -0.537 119.204 119.914 -0.289 0.000 2.568 54 V HA -0.202 3.918 4.120 -0.000 0.000 0.253 54 V C 1.801 177.701 176.094 -0.323 0.000 1.072 54 V CA 1.482 63.553 62.300 -0.383 0.000 1.084 54 V CB -0.631 30.839 31.823 -0.589 0.000 0.676 54 V HN 0.266 nan 8.190 nan 0.000 0.469 55 F N 0.109 119.976 119.950 -0.140 0.000 2.451 55 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 55 F C 2.287 178.017 175.800 -0.115 0.000 1.101 55 F CA 0.914 58.830 58.000 -0.141 0.000 1.436 55 F CB -0.313 38.523 39.000 -0.274 0.000 1.074 55 F HN 0.253 nan 8.300 nan 0.000 0.553 56 N N 0.240 118.957 118.700 0.028 0.000 2.289 56 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 56 N C 1.846 177.391 175.510 0.059 0.000 1.016 56 N CA 1.407 54.479 53.050 0.038 0.000 0.872 56 N CB -0.275 38.216 38.487 0.007 0.000 0.973 56 N HN 0.332 nan 8.380 nan 0.000 0.433 57 G N -2.052 106.764 108.800 0.028 0.000 3.695 57 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.277 57 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.277 57 G C -0.135 174.739 174.900 -0.044 0.000 1.001 57 G CA -0.101 45.013 45.100 0.023 0.000 0.837 57 G HN 0.279 nan 8.290 nan 0.000 0.492 58 H N -0.178 118.757 119.070 -0.224 0.000 2.562 58 H HA 0.447 5.003 4.556 -0.000 0.000 0.230 58 H C -1.504 173.612 175.328 -0.354 0.000 1.415 58 H CA -0.402 55.224 56.048 -0.703 0.000 1.454 58 H CB -0.070 29.301 29.762 -0.652 0.000 1.716 58 H HN 0.065 nan 8.280 nan 0.000 0.538 59 F N 0.976 120.992 119.950 0.110 0.000 2.664 59 F HA 0.460 4.987 4.527 -0.000 0.000 0.329 59 F C -2.083 173.768 175.800 0.086 0.000 1.090 59 F CA -2.574 55.439 58.000 0.022 0.000 0.978 59 F CB 0.984 39.935 39.000 -0.082 0.000 1.378 59 F HN 0.205 nan 8.300 nan 0.000 0.495 60 P HA 0.203 nan 4.420 nan 0.000 0.267 60 P C -0.448 176.952 177.300 0.167 0.000 1.209 60 P CA 0.741 63.956 63.100 0.192 0.000 0.763 60 P CB 0.331 32.116 31.700 0.141 0.000 0.816 61 N N 0.344 119.140 118.700 0.159 0.000 2.961 61 N HA -0.237 4.503 4.740 -0.000 0.000 0.223 61 N C 0.047 175.620 175.510 0.105 0.000 0.866 61 N CA 1.833 54.945 53.050 0.104 0.000 1.030 61 N CB -1.210 37.315 38.487 0.063 0.000 1.037 61 N HN 0.442 nan 8.380 nan 0.000 0.608 62 K N 0.216 120.716 120.400 0.167 0.000 2.827 62 K HA 0.279 4.599 4.320 -0.000 0.000 0.186 62 K C -2.955 173.793 176.600 0.246 0.000 1.093 62 K CA -1.630 54.760 56.287 0.172 0.000 0.993 62 K CB 1.178 33.768 32.500 0.150 0.000 1.199 62 K HN -0.092 nan 8.250 nan 0.000 0.598 63 P HA 0.101 nan 4.420 nan 0.000 0.271 63 P C -0.701 176.717 177.300 0.197 0.000 1.233 63 P CA 0.156 63.337 63.100 0.135 0.000 0.764 63 P CB 0.605 32.171 31.700 -0.223 0.000 0.825 64 I N 4.292 125.141 120.570 0.465 0.000 2.500 64 I HA 0.219 4.389 4.170 -0.000 0.000 0.286 64 I C 0.099 176.573 176.117 0.596 0.000 1.063 64 I CA -1.098 60.489 61.300 0.479 0.000 1.062 64 I CB 1.593 39.831 38.000 0.397 0.000 1.223 64 I HN 0.150 nan 8.210 nan 0.000 0.435 65 F N 8.858 129.052 119.950 0.407 0.000 2.571 65 F HA 0.219 4.746 4.527 -0.000 0.000 0.384 65 F C -1.874 173.870 175.800 -0.092 0.000 1.058 65 F CA -1.577 56.499 58.000 0.127 0.000 1.200 65 F CB 0.280 39.367 39.000 0.146 0.000 1.077 65 F HN 0.238 nan 8.300 nan 0.000 0.558 66 P HA 0.014 nan 4.420 nan 0.000 0.265 66 P C 0.601 177.601 177.300 -0.501 0.000 1.187 66 P CA 0.605 63.190 63.100 -0.858 0.000 0.766 66 P CB 0.681 31.748 31.700 -1.056 0.000 0.820 67 G N 1.996 110.517 108.800 -0.464 0.000 2.408 67 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 67 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 67 G C 1.311 176.143 174.900 -0.113 0.000 1.150 67 G CA 0.895 45.650 45.100 -0.574 0.000 0.776 67 G HN 0.497 nan 8.290 nan 0.000 0.542 68 V N -0.846 118.966 119.914 -0.169 0.000 2.594 68 V HA 0.029 4.149 4.120 -0.000 0.000 0.253 68 V C 2.558 178.613 176.094 -0.065 0.000 1.069 68 V CA 1.266 63.532 62.300 -0.057 0.000 1.082 68 V CB -0.491 31.258 31.823 -0.124 0.000 0.680 68 V HN 0.311 nan 8.190 nan 0.000 0.469 69 L N -0.734 120.368 121.223 -0.203 0.000 2.395 69 L HA 0.108 4.448 4.340 -0.000 0.000 0.218 69 L C 2.494 179.449 176.870 0.142 0.000 1.130 69 L CA 1.023 55.755 54.840 -0.179 0.000 0.826 69 L CB -0.293 41.391 42.059 -0.625 0.000 0.941 69 L HN 0.290 nan 8.230 nan 0.000 0.451 70 I N -0.987 119.734 120.570 0.252 0.000 2.286 70 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 70 I C 2.396 178.713 176.117 0.332 0.000 1.104 70 I CA 0.797 62.378 61.300 0.469 0.000 1.397 70 I CB -0.100 38.201 38.000 0.502 0.000 1.072 70 I HN -0.016 nan 8.210 nan 0.000 0.417 71 V N 0.854 120.930 119.914 0.271 0.000 2.407 71 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 71 V C 2.504 178.714 176.094 0.194 0.000 1.055 71 V CA 2.069 64.497 62.300 0.214 0.000 1.049 71 V CB -0.595 31.343 31.823 0.192 0.000 0.662 71 V HN 0.423 nan 8.190 nan 0.000 0.455 72 E N 1.122 121.419 120.200 0.162 0.000 2.110 72 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 72 E C 2.188 178.761 176.600 -0.045 0.000 0.988 72 E CA 1.636 58.127 56.400 0.152 0.000 0.804 72 E CB -0.772 28.982 29.700 0.090 0.000 0.745 72 E HN 0.468 nan 8.360 nan 0.000 0.458 73 G N -0.047 108.695 108.800 -0.097 0.000 2.422 73 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 73 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 73 G C 1.581 175.847 174.900 -1.057 0.000 1.140 73 G CA 0.882 45.703 45.100 -0.463 0.000 0.775 73 G HN 0.257 nan 8.290 nan 0.000 0.545 74 M N 0.603 119.814 119.600 -0.647 0.000 2.200 74 M HA 0.117 4.597 4.480 -0.000 0.000 0.265 74 M C 3.006 179.151 176.300 -0.259 0.000 1.066 74 M CA 1.157 56.194 55.300 -0.440 0.000 1.127 74 M CB -0.054 32.508 32.600 -0.063 0.000 1.379 74 M HN 0.291 nan 8.290 nan 0.000 0.420 75 A N 0.040 122.753 122.820 -0.178 0.000 1.930 75 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 75 A C 1.975 179.397 177.584 -0.270 0.000 1.175 75 A CA 1.400 53.294 52.037 -0.239 0.000 0.627 75 A CB -0.603 18.147 19.000 -0.417 0.000 0.815 75 A HN 0.525 nan 8.150 nan 0.000 0.443 76 Q N -0.426 119.189 119.800 -0.308 0.000 2.167 76 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 76 Q C 2.391 178.265 176.000 -0.209 0.000 0.970 76 Q CA 1.516 57.127 55.803 -0.321 0.000 0.855 76 Q CB -0.141 28.315 28.738 -0.471 0.000 0.911 76 Q HN 0.635 nan 8.270 nan 0.000 0.438 77 S N 0.147 115.697 115.700 -0.250 0.000 2.368 77 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 77 S C 1.905 176.467 174.600 -0.064 0.000 1.030 77 S CA 1.170 59.280 58.200 -0.150 0.000 0.999 77 S CB -0.504 62.595 63.200 -0.168 0.000 0.844 77 S HN 0.642 nan 8.310 nan 0.000 0.459 78 G N 1.028 109.771 108.800 -0.095 0.000 2.422 78 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.218 78 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.218 78 G C 1.440 176.254 174.900 -0.144 0.000 1.146 78 G CA 0.921 45.977 45.100 -0.073 0.000 0.769 78 G HN 0.558 nan 8.290 nan 0.000 0.547 79 G N 0.445 109.159 108.800 -0.144 0.000 2.440 79 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 79 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 79 G C 1.617 176.440 174.900 -0.128 0.000 1.154 79 G CA 0.915 45.922 45.100 -0.156 0.000 0.767 79 G HN 0.356 nan 8.290 nan 0.000 0.552 80 F N 0.865 120.701 119.950 -0.191 0.000 2.134 80 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 80 F C 2.303 177.990 175.800 -0.189 0.000 1.097 80 F CA 1.392 59.288 58.000 -0.174 0.000 1.264 80 F CB -0.227 38.662 39.000 -0.186 0.000 1.001 80 F HN 0.127 nan 8.300 nan 0.000 0.479 81 L N 0.908 122.138 121.223 0.012 0.000 2.017 81 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 81 L C 2.422 179.010 176.870 -0.471 0.000 1.073 81 L CA 2.199 56.972 54.840 -0.111 0.000 0.745 81 L CB -1.567 40.465 42.059 -0.046 0.000 0.894 81 L HN 0.147 nan 8.230 nan 0.000 0.432 82 A N -0.902 121.448 122.820 -0.783 0.000 1.883 82 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 82 A C 2.328 179.338 177.584 -0.956 0.000 1.186 82 A CA 2.010 53.057 52.037 -1.649 0.000 0.624 82 A CB -1.289 16.665 19.000 -1.744 0.000 0.822 82 A HN 0.571 nan 8.150 nan 0.000 0.444 83 F N 1.704 121.288 119.950 -0.610 0.000 2.102 83 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 83 F C 2.784 178.414 175.800 -0.284 0.000 1.105 83 F CA 2.520 60.325 58.000 -0.326 0.000 1.239 83 F CB -0.415 38.427 39.000 -0.264 0.000 0.991 83 F HN 0.343 nan 8.300 nan 0.000 0.474 84 T N -3.141 111.306 114.554 -0.179 0.000 2.995 84 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 84 T C 2.017 176.616 174.700 -0.169 0.000 1.091 84 T CA 1.289 63.301 62.100 -0.147 0.000 1.128 84 T CB -0.615 68.118 68.868 -0.226 0.000 0.891 84 T HN 0.209 nan 8.240 nan 0.000 0.492 85 S N 0.818 116.370 115.700 -0.247 0.000 2.453 85 S HA 0.187 4.657 4.470 -0.000 0.000 0.231 85 S C 1.634 176.105 174.600 -0.215 0.000 1.005 85 S CA 0.263 58.370 58.200 -0.155 0.000 0.949 85 S CB -0.294 62.855 63.200 -0.084 0.000 0.774 85 S HN 0.227 nan 8.310 nan 0.000 0.510 86 L N -0.242 120.725 121.223 -0.427 0.000 2.062 86 L HA 0.198 4.538 4.340 -0.000 0.000 0.202 86 L C 1.341 177.749 176.870 -0.770 0.000 1.079 86 L CA 1.426 55.840 54.840 -0.710 0.000 0.755 86 L CB -0.419 40.917 42.059 -1.205 0.000 0.913 86 L HN 0.444 nan 8.230 nan 0.000 0.445 87 W N -0.501 120.492 121.300 -0.511 0.000 3.005 87 W HA 0.513 5.173 4.660 -0.000 0.000 0.374 87 W C 1.005 177.396 176.519 -0.214 0.000 1.076 87 W CA 0.513 57.624 57.345 -0.389 0.000 1.794 87 W CB -0.778 28.346 29.460 -0.562 0.000 1.113 87 W HN 0.285 nan 8.180 nan 0.000 0.584 88 G N 1.911 110.710 108.800 -0.002 0.000 2.598 88 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.244 88 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.244 88 G C -0.881 174.146 174.900 0.211 0.000 1.302 88 G CA -0.401 44.766 45.100 0.111 0.000 0.903 88 G HN 0.084 nan 8.290 nan 0.000 0.575 89 F N 2.777 122.806 119.950 0.132 0.000 2.499 89 F HA 0.533 5.060 4.527 -0.000 0.000 0.353 89 F C 0.159 176.057 175.800 0.163 0.000 1.196 89 F CA -0.345 57.742 58.000 0.144 0.000 1.244 89 F CB 0.474 39.577 39.000 0.171 0.000 1.577 89 F HN 0.349 nan 8.300 nan 0.000 0.614 90 D N 6.806 127.190 120.400 -0.026 0.000 2.408 90 D HA 0.296 4.936 4.640 -0.000 0.000 0.261 90 D C -2.114 174.086 176.300 -0.166 0.000 1.190 90 D CA -2.219 51.767 54.000 -0.023 0.000 0.910 90 D CB 1.836 42.685 40.800 0.082 0.000 1.097 90 D HN 0.165 nan 8.370 nan 0.000 0.522 91 P HA -0.105 nan 4.420 nan 0.000 0.218 91 P C 1.162 178.336 177.300 -0.210 0.000 1.148 91 P CA 0.772 63.679 63.100 -0.322 0.000 0.822 91 P CB 0.562 32.131 31.700 -0.218 0.000 0.784 92 E N -0.612 119.509 120.200 -0.131 0.000 2.110 92 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 92 E C 2.080 178.592 176.600 -0.147 0.000 0.988 92 E CA 1.029 57.361 56.400 -0.112 0.000 0.804 92 E CB -0.658 28.998 29.700 -0.072 0.000 0.745 92 E HN 0.357 nan 8.360 nan 0.000 0.458 93 I N 0.657 121.131 120.570 -0.160 0.000 2.333 93 I HA -0.161 4.009 4.170 -0.000 0.000 0.246 93 I C 2.433 178.421 176.117 -0.216 0.000 1.106 93 I CA 0.747 61.895 61.300 -0.253 0.000 1.411 93 I CB -0.259 37.483 38.000 -0.430 0.000 1.082 93 I HN -0.022 nan 8.210 nan 0.000 0.420 94 A N 1.996 124.689 122.820 -0.211 0.000 1.902 94 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 94 A C 2.246 179.616 177.584 -0.357 0.000 1.181 94 A CA 2.025 53.736 52.037 -0.543 0.000 0.623 94 A CB -0.668 17.639 19.000 -1.155 0.000 0.818 94 A HN 0.547 nan 8.150 nan 0.000 0.443 95 K N -0.080 120.157 120.400 -0.272 0.000 2.362 95 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 95 K C 0.955 177.461 176.600 -0.157 0.000 1.045 95 K CA 1.801 57.970 56.287 -0.196 0.000 0.936 95 K CB -0.699 31.712 32.500 -0.149 0.000 0.747 95 K HN 0.501 nan 8.250 nan 0.000 0.467 96 T N -2.039 112.423 114.554 -0.154 0.000 3.174 96 T HA 0.259 4.609 4.350 -0.000 0.000 0.269 96 T C -0.091 174.548 174.700 -0.102 0.000 1.017 96 T CA -0.851 61.180 62.100 -0.116 0.000 0.899 96 T CB 0.260 69.068 68.868 -0.100 0.000 1.077 96 T HN -0.070 nan 8.240 nan 0.000 0.552 97 K N 0.994 121.322 120.400 -0.120 0.000 2.123 97 K HA 0.694 5.014 4.320 -0.000 0.000 0.259 97 K C -0.781 175.755 176.600 -0.105 0.000 0.960 97 K CA -0.844 55.402 56.287 -0.068 0.000 0.872 97 K CB 2.064 34.562 32.500 -0.004 0.000 1.079 97 K HN 0.114 nan 8.250 nan 0.000 0.440 98 I N 0.493 121.011 120.570 -0.088 0.000 3.067 98 I HA 0.371 4.541 4.170 -0.000 0.000 0.312 98 I C -1.142 174.866 176.117 -0.183 0.000 1.073 98 I CA -1.120 60.055 61.300 -0.208 0.000 1.016 98 I CB 2.331 40.164 38.000 -0.279 0.000 1.227 98 I HN 0.220 nan 8.210 nan 0.000 0.456 99 V N 3.848 123.576 119.914 -0.309 0.000 2.569 99 V HA 0.423 4.543 4.120 -0.000 0.000 0.301 99 V C -1.393 174.554 176.094 -0.244 0.000 1.044 99 V CA -0.733 61.465 62.300 -0.169 0.000 0.874 99 V CB 1.339 33.121 31.823 -0.068 0.000 1.002 99 V HN 0.442 nan 8.190 nan 0.000 0.424 100 Y N 3.290 123.599 120.300 0.014 0.000 2.387 100 Y HA 0.618 5.168 4.550 0.000 0.000 0.336 100 Y C -0.131 175.809 175.900 0.067 0.000 1.067 100 Y CA -0.763 57.373 58.100 0.059 0.000 1.114 100 Y CB 1.592 40.092 38.460 0.066 0.000 1.208 100 Y HN 0.537 nan 8.280 nan 0.000 0.458 101 F N 2.794 122.862 119.950 0.197 0.000 2.412 101 F HA 0.243 4.770 4.527 -0.000 0.000 0.348 101 F C 0.834 176.712 175.800 0.130 0.000 1.102 101 F CA 0.107 58.187 58.000 0.133 0.000 1.196 101 F CB 1.025 40.081 39.000 0.094 0.000 1.144 101 F HN 0.590 nan 8.300 nan 0.000 0.541 102 M N 0.944 120.756 119.600 0.354 0.000 2.838 102 M HA 0.129 4.609 4.480 -0.000 0.000 0.251 102 M C -0.029 176.391 176.300 0.199 0.000 1.393 102 M CA 0.488 55.920 55.300 0.220 0.000 1.196 102 M CB 0.597 33.288 32.600 0.150 0.000 1.276 102 M HN 0.638 nan 8.290 nan 0.000 0.541 103 T N -1.053 113.650 114.554 0.249 0.000 2.821 103 T HA 0.729 5.079 4.350 -0.000 0.000 0.306 103 T C -0.922 173.909 174.700 0.217 0.000 1.313 103 T CA -0.809 61.394 62.100 0.173 0.000 1.012 103 T CB 2.257 71.193 68.868 0.113 0.000 1.298 103 T HN 0.080 nan 8.240 nan 0.000 0.502 104 I N 1.028 121.663 120.570 0.109 0.000 2.607 104 I HA 0.560 4.730 4.170 -0.000 0.000 0.290 104 I C -1.424 174.722 176.117 0.049 0.000 1.129 104 I CA -0.643 60.712 61.300 0.091 0.000 1.042 104 I CB 2.359 40.346 38.000 -0.022 0.000 1.242 104 I HN 0.775 nan 8.210 nan 0.000 0.421 105 D N 3.869 124.299 120.400 0.049 0.000 2.579 105 D HA 0.417 5.057 4.640 -0.000 0.000 0.257 105 D C -0.892 175.412 176.300 0.007 0.000 1.176 105 D CA -0.659 53.356 54.000 0.025 0.000 0.914 105 D CB 1.208 42.026 40.800 0.031 0.000 1.431 105 D HN 0.233 nan 8.370 nan 0.000 0.454 106 K N -0.468 119.928 120.400 -0.005 0.000 3.078 106 K HA -0.130 4.190 4.320 -0.000 0.000 0.261 106 K C -0.399 176.163 176.600 -0.063 0.000 0.947 106 K CA 0.399 56.673 56.287 -0.023 0.000 0.702 106 K CB -1.801 30.693 32.500 -0.009 0.000 1.318 106 K HN 0.309 nan 8.250 nan 0.000 0.473 107 V N -1.879 117.975 119.914 -0.100 0.000 2.607 107 V HA 0.625 4.745 4.120 -0.000 0.000 0.289 107 V C 0.208 176.114 176.094 -0.312 0.000 1.053 107 V CA -0.400 61.760 62.300 -0.235 0.000 0.996 107 V CB 1.851 33.498 31.823 -0.293 0.000 0.995 107 V HN 0.329 nan 8.190 nan 0.000 0.476 108 K N 4.339 124.479 120.400 -0.432 0.000 2.553 108 K HA 0.549 4.869 4.320 -0.000 0.000 0.250 108 K C -1.894 174.462 176.600 -0.407 0.000 0.953 108 K CA -0.599 55.504 56.287 -0.308 0.000 0.800 108 K CB 1.706 34.136 32.500 -0.117 0.000 1.243 108 K HN 0.693 nan 8.250 nan 0.000 0.435 109 F N 3.408 123.396 119.950 0.062 0.000 2.420 109 F HA 0.467 4.994 4.527 -0.000 0.000 0.342 109 F C 1.324 177.164 175.800 0.066 0.000 1.113 109 F CA -0.612 57.432 58.000 0.074 0.000 1.059 109 F CB 1.671 40.722 39.000 0.085 0.000 1.128 109 F HN 0.501 nan 8.300 nan 0.000 0.475 110 R N 2.028 122.657 120.500 0.215 0.000 2.191 110 R HA 0.427 4.767 4.340 -0.000 0.000 0.196 110 R C -0.325 176.057 176.300 0.136 0.000 0.991 110 R CA 0.370 56.554 56.100 0.141 0.000 1.075 110 R CB 0.655 31.008 30.300 0.089 0.000 1.040 110 R HN 0.479 nan 8.270 nan 0.000 0.526 111 I N 2.596 123.259 120.570 0.155 0.000 2.569 111 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 111 I C -2.429 173.778 176.117 0.151 0.000 1.088 111 I CA -2.649 58.728 61.300 0.128 0.000 1.047 111 I CB 2.570 40.628 38.000 0.097 0.000 1.237 111 I HN -0.140 nan 8.210 nan 0.000 0.421 112 P HA 0.098 nan 4.420 nan 0.000 0.268 112 P C -0.637 176.756 177.300 0.156 0.000 1.204 112 P CA -0.067 63.123 63.100 0.149 0.000 0.768 112 P CB 1.064 32.845 31.700 0.134 0.000 0.842 113 V N 4.018 124.052 119.914 0.200 0.000 2.439 113 V HA 0.404 4.524 4.120 -0.000 0.000 0.282 113 V C 1.054 177.288 176.094 0.234 0.000 1.039 113 V CA -0.012 62.407 62.300 0.197 0.000 0.913 113 V CB 1.049 33.013 31.823 0.234 0.000 0.983 113 V HN 0.838 nan 8.190 nan 0.000 0.460 114 T N 3.279 117.924 114.554 0.152 0.000 2.888 114 T HA 0.640 4.990 4.350 -0.000 0.000 0.288 114 T C -3.087 171.650 174.700 0.061 0.000 1.063 114 T CA -2.670 59.499 62.100 0.116 0.000 1.010 114 T CB 2.105 71.007 68.868 0.055 0.000 1.214 114 T HN 0.336 nan 8.240 nan 0.000 0.533 115 P HA 0.342 nan 4.420 nan 0.000 0.264 115 P C 1.007 178.310 177.300 0.005 0.000 1.193 115 P CA 1.383 64.467 63.100 -0.027 0.000 0.763 115 P CB 0.294 31.925 31.700 -0.115 0.000 0.810 116 G N 1.954 110.768 108.800 0.024 0.000 2.218 116 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 116 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 116 G C -0.112 174.786 174.900 -0.003 0.000 0.994 116 G CA -0.434 44.672 45.100 0.010 0.000 0.637 116 G HN 0.478 nan 8.290 nan 0.000 0.505 117 D N 0.183 120.581 120.400 -0.004 0.000 2.304 117 D HA 0.500 5.140 4.640 -0.000 0.000 0.247 117 D C 0.619 176.886 176.300 -0.054 0.000 1.089 117 D CA -0.167 53.818 54.000 -0.025 0.000 0.910 117 D CB 1.006 41.798 40.800 -0.013 0.000 1.199 117 D HN 0.360 nan 8.370 nan 0.000 0.426 118 R N 2.515 122.969 120.500 -0.077 0.000 2.278 118 R HA 0.266 4.606 4.340 -0.000 0.000 0.322 118 R C -1.000 175.220 176.300 -0.134 0.000 1.058 118 R CA -0.796 55.236 56.100 -0.112 0.000 0.991 118 R CB 0.069 30.253 30.300 -0.193 0.000 1.140 118 R HN 0.204 nan 8.270 nan 0.000 0.518 119 L N 3.870 124.994 121.223 -0.165 0.000 2.325 119 L HA 0.223 4.563 4.340 -0.000 0.000 0.284 119 L C -0.346 176.299 176.870 -0.375 0.000 1.089 119 L CA 0.506 55.197 54.840 -0.248 0.000 0.836 119 L CB 0.916 42.779 42.059 -0.327 0.000 1.184 119 L HN 0.596 nan 8.230 nan 0.000 0.444 120 E N 4.475 124.537 120.200 -0.230 0.000 2.134 120 E HA 0.228 4.578 4.350 -0.000 0.000 0.278 120 E C -1.437 175.114 176.600 -0.082 0.000 0.959 120 E CA -0.608 55.694 56.400 -0.164 0.000 0.783 120 E CB 0.613 30.304 29.700 -0.015 0.000 1.095 120 E HN 0.583 nan 8.360 nan 0.000 0.399 121 Y N 2.529 122.869 120.300 0.066 0.000 2.320 121 Y HA 0.268 4.818 4.550 -0.000 0.000 0.334 121 Y C -0.313 175.568 175.900 -0.031 0.000 1.055 121 Y CA -0.827 57.315 58.100 0.070 0.000 1.143 121 Y CB 1.002 39.480 38.460 0.029 0.000 1.193 121 Y HN 0.533 nan 8.280 nan 0.000 0.477 122 H N 3.378 122.569 119.070 0.202 0.000 2.762 122 H HA 0.386 4.942 4.556 -0.000 0.000 0.310 122 H C -1.113 174.284 175.328 0.115 0.000 1.004 122 H CA -0.509 55.616 56.048 0.128 0.000 1.267 122 H CB 0.647 30.463 29.762 0.091 0.000 1.437 122 H HN 0.375 nan 8.280 nan 0.000 0.498 123 L N 2.640 123.966 121.223 0.172 0.000 2.346 123 L HA 0.475 4.815 4.340 -0.000 0.000 0.276 123 L C 0.183 177.130 176.870 0.129 0.000 1.006 123 L CA -0.452 54.469 54.840 0.134 0.000 0.817 123 L CB 1.804 43.917 42.059 0.089 0.000 1.272 123 L HN 0.668 nan 8.230 nan 0.000 0.421 124 E N 1.374 121.649 120.200 0.126 0.000 2.238 124 E HA 0.447 4.797 4.350 -0.000 0.000 0.267 124 E C -1.033 175.648 176.600 0.136 0.000 0.887 124 E CA -0.831 55.643 56.400 0.124 0.000 0.769 124 E CB 3.116 32.879 29.700 0.106 0.000 1.187 124 E HN 0.213 nan 8.360 nan 0.000 0.416 125 V N 4.582 124.593 119.914 0.162 0.000 2.470 125 V HA 0.016 4.136 4.120 -0.000 0.000 0.276 125 V C 1.101 177.269 176.094 0.124 0.000 1.040 125 V CA 0.357 62.775 62.300 0.197 0.000 1.008 125 V CB 0.427 32.415 31.823 0.274 0.000 0.990 125 V HN 0.713 nan 8.190 nan 0.000 0.477 126 L N 3.475 124.756 121.223 0.096 0.000 2.298 126 L HA 0.315 4.655 4.340 -0.000 0.000 0.209 126 L C 0.916 177.783 176.870 -0.006 0.000 1.084 126 L CA 0.664 55.531 54.840 0.044 0.000 0.816 126 L CB 0.086 42.171 42.059 0.043 0.000 0.967 126 L HN 0.650 nan 8.230 nan 0.000 0.460 127 K N -0.093 120.293 120.400 -0.023 0.000 2.622 127 K HA 0.267 4.587 4.320 -0.000 0.000 0.263 127 K C -1.778 174.703 176.600 -0.199 0.000 0.947 127 K CA -0.586 55.613 56.287 -0.146 0.000 0.885 127 K CB 1.231 33.658 32.500 -0.122 0.000 1.362 127 K HN 0.160 nan 8.250 nan 0.000 0.413 128 H N 0.747 119.563 119.070 -0.424 0.000 2.894 128 H HA 0.686 5.242 4.556 0.000 0.000 0.367 128 H C -1.690 173.277 175.328 -0.601 0.000 1.144 128 H CA -0.974 54.611 56.048 -0.771 0.000 1.180 128 H CB 1.967 30.693 29.762 -1.728 0.000 1.758 128 H HN 0.409 nan 8.280 nan 0.000 0.541 129 K N 3.098 123.264 120.400 -0.390 0.000 2.690 129 K HA 0.499 4.819 4.320 -0.000 0.000 0.243 129 K C 0.720 177.243 176.600 -0.130 0.000 0.982 129 K CA 0.464 56.611 56.287 -0.233 0.000 0.955 129 K CB 0.906 33.302 32.500 -0.173 0.000 1.185 129 K HN 1.196 nan 8.250 nan 0.000 0.467 130 G N 3.614 112.366 108.800 -0.081 0.000 2.596 130 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.304 130 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.304 130 G C 0.676 175.649 174.900 0.121 0.000 1.189 130 G CA 0.430 45.528 45.100 -0.003 0.000 0.986 130 G HN 0.482 nan 8.290 nan 0.000 0.548 131 M N 0.763 120.451 119.600 0.147 0.000 2.506 131 M HA 0.314 4.794 4.480 -0.000 0.000 0.260 131 M C 1.445 177.967 176.300 0.370 0.000 1.104 131 M CA 0.690 56.144 55.300 0.258 0.000 1.112 131 M CB -0.561 32.152 32.600 0.189 0.000 1.401 131 M HN 0.353 nan 8.290 nan 0.000 0.473 132 I N 0.179 120.883 120.570 0.223 0.000 2.301 132 I HA 0.086 4.256 4.170 -0.000 0.000 0.292 132 I C -1.124 175.073 176.117 0.133 0.000 1.046 132 I CA -0.361 61.058 61.300 0.197 0.000 1.282 132 I CB 0.333 38.378 38.000 0.075 0.000 1.409 132 I HN 0.094 nan 8.210 nan 0.000 0.484 133 W N 5.214 126.533 121.300 0.032 0.000 2.587 133 W HA 0.455 5.115 4.660 0.000 0.000 0.324 133 W C -0.070 176.468 176.519 0.032 0.000 1.040 133 W CA -0.596 56.775 57.345 0.044 0.000 1.222 133 W CB 1.212 30.676 29.460 0.008 0.000 1.381 133 W HN 0.368 nan 8.180 nan 0.000 0.483 134 Q N 3.491 123.411 119.800 0.200 0.000 2.381 134 Q HA 0.560 4.900 4.340 -0.000 0.000 0.263 134 Q C -1.109 174.980 176.000 0.148 0.000 1.030 134 Q CA -0.521 55.365 55.803 0.138 0.000 0.772 134 Q CB 1.285 30.065 28.738 0.070 0.000 1.232 134 Q HN 0.500 nan 8.270 nan 0.000 0.476 135 V N 0.486 120.488 119.914 0.146 0.000 2.815 135 V HA 1.055 5.175 4.120 -0.000 0.000 0.314 135 V C -0.125 176.030 176.094 0.102 0.000 1.064 135 V CA -0.314 62.066 62.300 0.133 0.000 0.952 135 V CB 1.699 33.603 31.823 0.134 0.000 1.020 135 V HN 0.710 nan 8.190 nan 0.000 0.439 136 G N -0.141 108.716 108.800 0.095 0.000 2.660 136 G HA2 0.926 4.886 3.960 -0.000 0.000 0.294 136 G HA3 0.926 4.886 3.960 -0.000 0.000 0.294 136 G C -0.385 174.569 174.900 0.089 0.000 1.369 136 G CA -0.139 45.010 45.100 0.081 0.000 0.912 136 G HN 1.717 nan 8.290 nan 0.000 0.479 137 G N -0.964 107.887 108.800 0.085 0.000 2.452 137 G HA2 0.739 4.699 3.960 -0.000 0.000 0.224 137 G HA3 0.739 4.699 3.960 -0.000 0.000 0.224 137 G C -0.449 174.510 174.900 0.097 0.000 1.208 137 G CA 0.945 46.107 45.100 0.104 0.000 0.946 137 G HN 1.756 nan 8.290 nan 0.000 0.481 138 T N -2.515 112.123 114.554 0.139 0.000 2.841 138 T HA 0.877 5.227 4.350 -0.000 0.000 0.296 138 T C -0.551 174.283 174.700 0.223 0.000 1.166 138 T CA 0.181 62.357 62.100 0.127 0.000 1.007 138 T CB 1.684 70.580 68.868 0.047 0.000 1.253 138 T HN 2.171 nan 8.240 nan 0.000 0.511 139 A N 0.872 123.812 122.820 0.201 0.000 2.331 139 A HA 0.774 5.094 4.320 -0.000 0.000 0.320 139 A C -0.590 177.081 177.584 0.143 0.000 1.138 139 A CA -0.763 51.416 52.037 0.237 0.000 0.790 139 A CB 1.219 20.387 19.000 0.281 0.000 1.206 139 A HN 0.802 nan 8.150 nan 0.000 0.470 140 Q N 0.449 120.318 119.800 0.116 0.000 2.397 140 Q HA 0.669 5.009 4.340 -0.000 0.000 0.275 140 Q C -1.539 174.475 176.000 0.022 0.000 1.090 140 Q CA -0.886 54.955 55.803 0.064 0.000 0.809 140 Q CB 3.016 31.785 28.738 0.051 0.000 1.362 140 Q HN 0.481 nan 8.270 nan 0.000 0.431 141 V N 2.083 122.004 119.914 0.013 0.000 2.482 141 V HA 0.164 4.284 4.120 -0.000 0.000 0.295 141 V C -0.470 175.618 176.094 -0.010 0.000 1.026 141 V CA -0.440 61.854 62.300 -0.010 0.000 0.856 141 V CB 1.593 33.418 31.823 0.003 0.000 1.001 141 V HN 0.947 nan 8.190 nan 0.000 0.424 142 D N 4.302 124.686 120.400 -0.027 0.000 2.723 142 D HA -0.170 4.470 4.640 -0.000 0.000 0.236 142 D C 1.246 177.537 176.300 -0.015 0.000 1.138 142 D CA 2.093 56.078 54.000 -0.025 0.000 0.676 142 D CB -1.081 39.708 40.800 -0.019 0.000 1.069 142 D HN 1.605 nan 8.370 nan 0.000 0.430 143 G N -0.645 108.149 108.800 -0.011 0.000 2.184 143 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.264 143 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.264 143 G C 0.365 175.253 174.900 -0.020 0.000 0.975 143 G CA 0.830 45.922 45.100 -0.014 0.000 0.642 143 G HN 0.632 nan 8.290 nan 0.000 0.536 144 K N -0.210 120.185 120.400 -0.009 0.000 2.203 144 K HA 0.634 4.954 4.320 -0.000 0.000 0.251 144 K C 0.121 176.723 176.600 0.004 0.000 0.944 144 K CA -0.960 55.324 56.287 -0.004 0.000 0.829 144 K CB 2.707 35.212 32.500 0.009 0.000 1.125 144 K HN -0.002 nan 8.250 nan 0.000 0.430 145 V N 3.467 123.383 119.914 0.003 0.000 2.439 145 V HA -0.026 4.094 4.120 -0.000 0.000 0.271 145 V C 1.119 177.244 176.094 0.051 0.000 1.040 145 V CA 0.005 62.315 62.300 0.018 0.000 1.002 145 V CB 0.795 32.621 31.823 0.004 0.000 1.000 145 V HN 0.756 nan 8.190 nan 0.000 0.477 146 V N 2.179 122.142 119.914 0.082 0.000 3.565 146 V HA 0.728 4.848 4.120 -0.000 0.000 0.260 146 V C 0.642 176.836 176.094 0.168 0.000 1.231 146 V CA 0.763 63.138 62.300 0.126 0.000 1.100 146 V CB 0.056 31.963 31.823 0.141 0.000 0.807 146 V HN 0.927 nan 8.190 nan 0.000 0.454 147 A N -0.283 122.613 122.820 0.126 0.000 2.594 147 A HA 0.759 5.079 4.320 -0.000 0.000 0.296 147 A C -1.129 176.461 177.584 0.010 0.000 1.061 147 A CA -0.655 51.423 52.037 0.069 0.000 0.689 147 A CB 1.392 20.497 19.000 0.175 0.000 1.280 147 A HN 0.394 nan 8.150 nan 0.000 0.406 148 E N -0.097 120.050 120.200 -0.088 0.000 2.227 148 E HA 0.768 5.118 4.350 -0.000 0.000 0.268 148 E C -0.436 176.108 176.600 -0.094 0.000 0.907 148 E CA -0.663 55.702 56.400 -0.058 0.000 0.786 148 E CB 2.390 32.055 29.700 -0.059 0.000 1.191 148 E HN 1.284 nan 8.360 nan 0.000 0.411 149 A N 2.256 125.063 122.820 -0.022 0.000 2.594 149 A HA 0.509 4.829 4.320 -0.000 0.000 0.296 149 A C -1.590 176.018 177.584 0.040 0.000 1.061 149 A CA -0.669 51.364 52.037 -0.006 0.000 0.689 149 A CB 1.797 20.812 19.000 0.024 0.000 1.280 149 A HN 0.625 nan 8.150 nan 0.000 0.406 150 E N 0.794 121.025 120.200 0.051 0.000 2.246 150 E HA 0.657 5.007 4.350 -0.000 0.000 0.266 150 E C -1.602 175.066 176.600 0.113 0.000 0.880 150 E CA -0.639 55.804 56.400 0.072 0.000 0.762 150 E CB 1.491 31.221 29.700 0.051 0.000 1.180 150 E HN 1.056 nan 8.360 nan 0.000 0.416 151 L N 1.339 122.644 121.223 0.136 0.000 2.469 151 L HA 0.683 5.023 4.340 -0.000 0.000 0.256 151 L C -1.520 175.438 176.870 0.148 0.000 1.006 151 L CA -0.873 54.087 54.840 0.201 0.000 0.832 151 L CB 1.994 44.241 42.059 0.315 0.000 1.421 151 L HN 0.372 nan 8.230 nan 0.000 0.410 152 K N 1.670 122.172 120.400 0.170 0.000 2.502 152 K HA 0.901 5.221 4.320 -0.000 0.000 0.254 152 K C -1.352 175.311 176.600 0.105 0.000 0.947 152 K CA -0.340 56.025 56.287 0.130 0.000 0.834 152 K CB 1.773 34.346 32.500 0.122 0.000 1.112 152 K HN 1.049 nan 8.250 nan 0.000 0.427 153 A N 4.177 127.029 122.820 0.054 0.000 2.384 153 A HA 0.750 5.070 4.320 -0.000 0.000 0.312 153 A C -1.281 176.374 177.584 0.118 0.000 1.113 153 A CA -0.940 51.097 52.037 0.001 0.000 0.779 153 A CB 1.521 20.405 19.000 -0.193 0.000 1.307 153 A HN 0.807 nan 8.150 nan 0.000 0.436 154 M N 1.921 121.605 119.600 0.140 0.000 2.326 154 M HA 0.598 5.078 4.480 -0.000 0.000 0.306 154 M C -1.808 174.612 176.300 0.199 0.000 1.054 154 M CA -0.503 54.910 55.300 0.189 0.000 0.922 154 M CB 1.080 33.788 32.600 0.180 0.000 1.632 154 M HN 0.621 nan 8.290 nan 0.000 0.436 155 I N 4.023 124.709 120.570 0.192 0.000 2.396 155 I HA 0.671 4.841 4.170 -0.000 0.000 0.292 155 I C -0.188 176.066 176.117 0.228 0.000 0.999 155 I CA -0.451 60.962 61.300 0.189 0.000 1.310 155 I CB 1.551 39.672 38.000 0.202 0.000 1.404 155 I HN 0.846 nan 8.210 nan 0.000 0.496 156 A N 4.897 127.847 122.820 0.217 0.000 2.549 156 A HA 0.546 4.866 4.320 -0.000 0.000 0.297 156 A C -0.905 176.765 177.584 0.144 0.000 1.061 156 A CA -0.637 51.528 52.037 0.213 0.000 0.690 156 A CB 1.647 20.829 19.000 0.303 0.000 1.287 156 A HN 0.627 nan 8.150 nan 0.000 0.402 157 E N 1.179 121.446 120.200 0.112 0.000 2.344 157 E HA 0.232 4.582 4.350 -0.000 0.000 0.270 157 E C -0.089 176.542 176.600 0.051 0.000 1.021 157 E CA 0.042 56.472 56.400 0.051 0.000 0.887 157 E CB 0.324 30.046 29.700 0.036 0.000 0.997 157 E HN 0.428 nan 8.360 nan 0.000 0.429 158 R N 4.241 124.749 120.500 0.013 0.000 2.446 158 R HA 0.019 4.359 4.340 -0.000 0.000 0.325 158 R C 0.082 176.395 176.300 0.021 0.000 0.997 158 R CA 0.416 56.525 56.100 0.014 0.000 1.010 158 R CB 0.135 30.421 30.300 -0.024 0.000 0.946 158 R HN 0.625 nan 8.270 nan 0.000 0.422 159 E N 0.000 120.226 120.200 0.044 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.419 56.400 0.031 0.000 0.976 159 E CB 0.000 29.722 29.700 0.037 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440