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 2gll_1_A 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 0.000 176.938 176.870 0.113 0.000 1.165 8 L CA 0.000 54.947 54.840 0.178 0.000 0.813 8 L CB 0.000 42.184 42.059 0.208 0.000 0.961 9 Q N 0.645 120.451 119.800 0.010 0.000 2.697 9 Q HA 0.272 4.612 4.340 -0.000 0.000 0.196 9 Q C 0.446 176.363 176.000 -0.138 0.000 1.121 9 Q CA 0.002 55.675 55.803 -0.216 0.000 1.151 9 Q CB 0.784 29.175 28.738 -0.578 0.000 1.250 9 Q HN 0.671 nan 8.270 nan 0.000 0.658 10 S N -0.807 114.770 115.700 -0.205 0.000 2.666 10 S HA 0.137 4.607 4.470 -0.000 0.000 0.239 10 S C -0.090 174.444 174.600 -0.110 0.000 1.031 10 S CA -0.071 58.112 58.200 -0.029 0.000 1.015 10 S CB 0.748 63.949 63.200 0.001 0.000 0.981 10 S HN 0.311 nan 8.310 nan 0.000 0.547 11 Q N 0.340 119.881 119.800 -0.431 0.000 2.337 11 Q HA 0.572 4.912 4.340 -0.000 0.000 0.270 11 Q C -1.904 173.652 176.000 -0.740 0.000 1.043 11 Q CA -0.319 55.246 55.803 -0.397 0.000 0.794 11 Q CB 1.712 30.291 28.738 -0.266 0.000 1.281 11 Q HN 0.230 nan 8.270 nan 0.000 0.446 12 F N 1.553 121.325 119.950 -0.298 0.000 2.578 12 F HA 0.538 5.065 4.527 -0.000 0.000 0.311 12 F C -0.622 175.045 175.800 -0.222 0.000 1.094 12 F CA -0.654 57.249 58.000 -0.162 0.000 0.923 12 F CB 1.209 40.145 39.000 -0.106 0.000 1.230 12 F HN 0.393 nan 8.300 nan 0.000 0.450 13 F N 1.596 121.840 119.950 0.489 0.000 2.518 13 F HA 0.413 4.940 4.527 -0.000 0.000 0.338 13 F C 1.406 177.282 175.800 0.127 0.000 1.065 13 F CA -0.792 57.330 58.000 0.203 0.000 1.012 13 F CB 0.504 39.576 39.000 0.120 0.000 1.297 13 F HN 0.407 nan 8.300 nan 0.000 0.489 14 I N 1.162 121.856 120.570 0.207 0.000 2.381 14 I HA -0.255 3.915 4.170 -0.000 0.000 0.255 14 I C 2.049 178.225 176.117 0.097 0.000 1.140 14 I CA 1.640 63.004 61.300 0.107 0.000 1.404 14 I CB -0.462 37.578 38.000 0.066 0.000 1.075 14 I HN 0.525 nan 8.210 nan 0.000 0.433 15 E N -0.350 119.869 120.200 0.031 0.000 2.110 15 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 15 E C 2.102 178.713 176.600 0.019 0.000 0.988 15 E CA 1.487 57.847 56.400 -0.066 0.000 0.804 15 E CB -0.621 28.931 29.700 -0.247 0.000 0.745 15 E HN 0.684 nan 8.360 nan 0.000 0.458 16 H N 0.465 119.740 119.070 0.341 0.000 2.372 16 H HA 0.086 4.642 4.556 -0.000 0.000 0.301 16 H C 2.452 178.099 175.328 0.532 0.000 1.065 16 H CA 0.585 56.964 56.048 0.551 0.000 1.364 16 H CB -0.138 29.946 29.762 0.537 0.000 1.406 16 H HN 0.120 nan 8.280 nan 0.000 0.521 17 I N 1.001 121.838 120.570 0.444 0.000 2.208 17 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 17 I C 2.387 178.646 176.117 0.238 0.000 1.097 17 I CA 1.028 62.517 61.300 0.314 0.000 1.363 17 I CB -0.287 37.772 38.000 0.098 0.000 1.051 17 I HN 0.102 nan 8.210 nan 0.000 0.413 18 L N -0.076 121.253 121.223 0.176 0.000 2.191 18 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 18 L C 2.488 179.408 176.870 0.084 0.000 1.103 18 L CA 1.331 56.237 54.840 0.111 0.000 0.769 18 L CB -0.464 41.645 42.059 0.083 0.000 0.908 18 L HN 0.345 nan 8.230 nan 0.000 0.438 19 Q N -0.833 119.045 119.800 0.129 0.000 2.331 19 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 19 Q C 1.949 177.871 176.000 -0.129 0.000 0.944 19 Q CA 0.728 56.544 55.803 0.021 0.000 0.892 19 Q CB 0.420 29.212 28.738 0.090 0.000 0.983 19 Q HN 0.454 nan 8.270 nan 0.000 0.482 20 I N -0.079 120.456 120.570 -0.059 0.000 2.685 20 I HA 0.039 4.209 4.170 -0.000 0.000 0.251 20 I C 1.026 177.004 176.117 -0.232 0.000 1.102 20 I CA 0.606 61.747 61.300 -0.264 0.000 1.442 20 I CB -0.405 37.447 38.000 -0.247 0.000 1.194 20 I HN 0.094 nan 8.210 nan 0.000 0.448 21 L N 3.010 124.231 121.223 -0.002 0.000 2.395 21 L HA 0.167 4.507 4.340 -0.000 0.000 0.269 21 L C -1.163 175.747 176.870 0.066 0.000 1.133 21 L CA -1.066 53.817 54.840 0.072 0.000 0.812 21 L CB 0.673 42.833 42.059 0.167 0.000 1.125 21 L HN -0.018 nan 8.230 nan 0.000 0.452 22 P HA -0.013 nan 4.420 nan 0.000 0.239 22 P C 0.029 177.313 177.300 -0.026 0.000 1.188 22 P CA 0.318 63.395 63.100 -0.038 0.000 0.794 22 P CB 0.189 31.811 31.700 -0.130 0.000 0.937 23 H N 0.822 119.880 119.070 -0.019 0.000 2.972 23 H HA 0.241 4.797 4.556 -0.000 0.000 0.343 23 H C 1.087 176.417 175.328 0.002 0.000 1.054 23 H CA 0.786 56.826 56.048 -0.012 0.000 1.412 23 H CB 0.243 29.996 29.762 -0.015 0.000 1.385 23 H HN -0.048 nan 8.280 nan 0.000 0.600 24 R N 0.856 121.418 120.500 0.104 0.000 2.885 24 R HA 0.203 4.543 4.340 -0.000 0.000 0.260 24 R C -0.939 175.423 176.300 0.102 0.000 1.107 24 R CA -1.298 54.861 56.100 0.099 0.000 0.978 24 R CB 0.766 31.110 30.300 0.072 0.000 1.227 24 R HN 0.659 nan 8.270 nan 0.000 0.473 25 Y N 3.793 124.103 120.300 0.018 0.000 2.712 25 Y HA 0.075 4.625 4.550 -0.000 0.000 0.333 25 Y C -1.168 174.731 175.900 -0.003 0.000 1.225 25 Y CA -0.403 57.703 58.100 0.009 0.000 1.499 25 Y CB 0.611 39.074 38.460 0.005 0.000 1.288 25 Y HN 0.277 nan 8.280 nan 0.000 0.575 26 P HA 0.173 nan 4.420 nan 0.000 0.240 26 P C -0.530 176.543 177.300 -0.380 0.000 1.854 26 P CA 0.086 62.601 63.100 -0.974 0.000 1.081 26 P CB 0.377 31.324 31.700 -1.254 0.000 1.646 27 M N -0.043 119.455 119.600 -0.171 0.000 2.416 27 M HA 0.205 4.685 4.480 -0.000 0.000 0.337 27 M C -0.063 176.256 176.300 0.031 0.000 1.074 27 M CA -0.508 54.754 55.300 -0.064 0.000 0.968 27 M CB 0.533 33.115 32.600 -0.031 0.000 1.472 27 M HN 0.024 nan 8.290 nan 0.000 0.539 28 L N 2.045 123.288 121.223 0.034 0.000 2.270 28 L HA 0.383 4.723 4.340 -0.000 0.000 0.286 28 L C -0.164 176.716 176.870 0.016 0.000 1.059 28 L CA 0.352 55.217 54.840 0.042 0.000 0.839 28 L CB 0.151 42.259 42.059 0.081 0.000 1.221 28 L HN 0.229 nan 8.230 nan 0.000 0.431 29 L N 6.017 127.231 121.223 -0.014 0.000 2.984 29 L HA 0.389 4.729 4.340 -0.000 0.000 0.246 29 L C -0.625 176.305 176.870 0.100 0.000 1.268 29 L CA -0.275 54.601 54.840 0.060 0.000 1.054 29 L CB 0.190 42.314 42.059 0.109 0.000 1.393 29 L HN 0.329 nan 8.230 nan 0.000 0.532 30 V N -1.003 118.926 119.914 0.026 0.000 2.525 30 V HA 0.273 4.393 4.120 -0.000 0.000 0.299 30 V C -0.157 175.890 176.094 -0.078 0.000 1.034 30 V CA -0.470 61.848 62.300 0.030 0.000 0.863 30 V CB 2.275 34.069 31.823 -0.048 0.000 0.999 30 V HN 0.102 nan 8.190 nan 0.000 0.423 31 D N 2.659 122.944 120.400 -0.191 0.000 2.379 31 D HA 0.180 4.820 4.640 -0.000 0.000 0.218 31 D C 0.795 176.886 176.300 -0.349 0.000 1.006 31 D CA 0.548 54.396 54.000 -0.253 0.000 0.893 31 D CB 0.986 41.611 40.800 -0.291 0.000 1.019 31 D HN 0.455 nan 8.370 nan 0.000 0.503 32 R N 0.155 120.327 120.500 -0.547 0.000 2.629 32 R HA 0.314 4.654 4.340 -0.000 0.000 0.266 32 R C -1.853 174.214 176.300 -0.387 0.000 1.051 32 R CA -0.543 55.258 56.100 -0.498 0.000 0.895 32 R CB 1.657 31.590 30.300 -0.612 0.000 1.246 32 R HN -0.228 nan 8.270 nan 0.000 0.459 33 I N 3.636 124.034 120.570 -0.287 0.000 2.330 33 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 33 I C 1.400 177.449 176.117 -0.114 0.000 1.001 33 I CA -0.320 60.876 61.300 -0.174 0.000 1.193 33 I CB 1.348 39.253 38.000 -0.158 0.000 1.345 33 I HN 0.888 nan 8.210 nan 0.000 0.461 34 T N 1.284 115.810 114.554 -0.045 0.000 3.040 34 T HA 0.185 4.535 4.350 -0.000 0.000 0.252 34 T C 0.524 175.208 174.700 -0.028 0.000 1.064 34 T CA 0.162 62.238 62.100 -0.041 0.000 1.110 34 T CB 0.795 69.664 68.868 0.000 0.000 0.921 34 T HN 0.598 nan 8.240 nan 0.000 0.480 35 E N -0.291 119.908 120.200 -0.002 0.000 2.343 35 E HA 0.567 4.917 4.350 -0.000 0.000 0.278 35 E C -2.402 174.243 176.600 0.074 0.000 0.910 35 E CA -0.971 55.444 56.400 0.025 0.000 0.757 35 E CB 2.191 31.897 29.700 0.010 0.000 1.218 35 E HN 0.155 nan 8.360 nan 0.000 0.435 36 L N 3.296 124.590 121.223 0.118 0.000 2.580 36 L HA 0.379 4.719 4.340 -0.000 0.000 0.266 36 L C -1.819 175.138 176.870 0.144 0.000 0.955 36 L CA -0.124 54.818 54.840 0.171 0.000 0.886 36 L CB 1.929 44.187 42.059 0.331 0.000 1.263 36 L HN 0.517 nan 8.230 nan 0.000 0.406 37 Q N 3.369 123.240 119.800 0.118 0.000 2.381 37 Q HA 0.794 5.134 4.340 -0.000 0.000 0.263 37 Q C -0.305 175.754 176.000 0.099 0.000 1.030 37 Q CA -0.178 55.685 55.803 0.099 0.000 0.772 37 Q CB 1.877 30.666 28.738 0.086 0.000 1.232 37 Q HN 0.818 nan 8.270 nan 0.000 0.476 38 A N 3.701 126.574 122.820 0.089 0.000 2.584 38 A HA 0.014 4.334 4.320 -0.000 0.000 0.239 38 A C 0.302 177.935 177.584 0.081 0.000 1.043 38 A CA 0.908 52.986 52.037 0.068 0.000 0.756 38 A CB -0.378 18.651 19.000 0.047 0.000 0.963 38 A HN 1.100 nan 8.150 nan 0.000 0.511 39 N N 0.182 118.946 118.700 0.107 0.000 2.857 39 N HA -0.261 4.479 4.740 -0.000 0.000 0.242 39 N C 0.951 176.560 175.510 0.166 0.000 0.983 39 N CA 1.973 55.108 53.050 0.141 0.000 0.934 39 N CB -0.663 37.854 38.487 0.050 0.000 1.115 39 N HN 0.846 nan 8.380 nan 0.000 0.593 40 Q N -0.554 119.333 119.800 0.144 0.000 2.642 40 Q HA 0.206 4.546 4.340 -0.000 0.000 0.202 40 Q C 0.163 176.245 176.000 0.137 0.000 0.845 40 Q CA 0.724 56.606 55.803 0.133 0.000 0.873 40 Q CB 0.637 29.436 28.738 0.101 0.000 1.190 40 Q HN 0.433 nan 8.270 nan 0.000 0.642 41 K N -0.598 119.875 120.400 0.121 0.000 2.571 41 K HA 0.639 4.959 4.320 -0.000 0.000 0.289 41 K C -1.605 175.056 176.600 0.103 0.000 1.028 41 K CA -0.742 55.615 56.287 0.116 0.000 0.895 41 K CB 1.723 34.288 32.500 0.109 0.000 1.534 41 K HN 0.115 nan 8.250 nan 0.000 0.421 42 I N 1.023 121.646 120.570 0.088 0.000 2.752 42 I HA 0.484 4.654 4.170 -0.000 0.000 0.295 42 I C -1.844 174.277 176.117 0.007 0.000 1.219 42 I CA -1.055 60.283 61.300 0.063 0.000 1.030 42 I CB 2.384 40.431 38.000 0.077 0.000 1.259 42 I HN 0.496 nan 8.210 nan 0.000 0.423 43 V N 6.884 126.773 119.914 -0.042 0.000 2.443 43 V HA 0.897 5.017 4.120 -0.000 0.000 0.293 43 V C -0.090 175.959 176.094 -0.076 0.000 1.021 43 V CA -0.164 62.038 62.300 -0.164 0.000 0.848 43 V CB 1.037 32.708 31.823 -0.253 0.000 0.998 43 V HN 0.870 nan 8.190 nan 0.000 0.424 44 A N 4.667 127.477 122.820 -0.017 0.000 2.504 44 A HA 1.101 5.421 4.320 -0.000 0.000 0.285 44 A C -1.471 176.183 177.584 0.116 0.000 1.261 44 A CA -0.624 51.440 52.037 0.044 0.000 0.741 44 A CB 2.271 21.280 19.000 0.015 0.000 1.327 44 A HN 1.495 nan 8.150 nan 0.000 0.441 45 Y N -1.605 118.623 120.300 -0.119 0.000 2.656 45 Y HA 0.768 5.318 4.550 -0.000 0.000 0.334 45 Y C -1.077 174.687 175.900 -0.227 0.000 1.179 45 Y CA -1.003 56.908 58.100 -0.314 0.000 1.050 45 Y CB 1.294 39.603 38.460 -0.251 0.000 1.308 45 Y HN 0.742 nan 8.280 nan 0.000 0.456 46 K N 2.501 122.761 120.400 -0.233 0.000 2.471 46 K HA 0.428 4.748 4.320 -0.000 0.000 0.252 46 K C -1.488 175.072 176.600 -0.067 0.000 0.938 46 K CA -0.771 55.418 56.287 -0.163 0.000 0.796 46 K CB 1.197 33.647 32.500 -0.083 0.000 1.161 46 K HN 0.850 nan 8.250 nan 0.000 0.425 47 N N 3.531 122.229 118.700 -0.003 0.000 2.530 47 N HA 0.188 4.928 4.740 -0.000 0.000 0.273 47 N C -0.500 174.974 175.510 -0.060 0.000 1.173 47 N CA -0.030 53.038 53.050 0.030 0.000 0.967 47 N CB 0.565 39.100 38.487 0.080 0.000 1.109 47 N HN 0.458 nan 8.380 nan 0.000 0.453 48 I N 1.085 121.612 120.570 -0.072 0.000 2.362 48 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 48 I C 0.746 176.889 176.117 0.043 0.000 0.994 48 I CA -0.303 60.956 61.300 -0.068 0.000 1.158 48 I CB 0.899 38.819 38.000 -0.133 0.000 1.315 48 I HN 0.296 nan 8.210 nan 0.000 0.451 49 T N 4.373 119.008 114.554 0.136 0.000 2.903 49 T HA 0.362 4.712 4.350 -0.000 0.000 0.299 49 T C 0.551 175.361 174.700 0.183 0.000 1.093 49 T CA -0.382 61.797 62.100 0.131 0.000 1.002 49 T CB 1.073 70.013 68.868 0.121 0.000 1.127 49 T HN 0.345 nan 8.240 nan 0.000 0.488 50 F N 3.258 123.180 119.950 -0.046 0.000 2.216 50 F HA 0.141 4.668 4.527 -0.000 0.000 0.300 50 F C 1.847 177.732 175.800 0.142 0.000 1.085 50 F CA 1.330 59.275 58.000 -0.092 0.000 1.326 50 F CB -0.105 38.826 39.000 -0.116 0.000 1.027 50 F HN 0.697 nan 8.300 nan 0.000 0.497 51 N N 1.172 119.971 118.700 0.165 0.000 2.626 51 N HA -0.078 4.662 4.740 -0.000 0.000 0.226 51 N C -0.832 174.740 175.510 0.103 0.000 1.376 51 N CA 0.097 53.212 53.050 0.109 0.000 0.894 51 N CB -0.352 38.211 38.487 0.127 0.000 1.218 51 N HN 0.470 nan 8.380 nan 0.000 0.492 52 E N -0.270 120.004 120.200 0.124 0.000 2.210 52 E HA 0.021 4.371 4.350 -0.000 0.000 0.266 52 E C -0.175 176.427 176.600 0.003 0.000 0.883 52 E CA -0.675 55.794 56.400 0.115 0.000 0.761 52 E CB 1.681 31.472 29.700 0.152 0.000 1.156 52 E HN 0.084 nan 8.360 nan 0.000 0.412 53 D N 1.978 122.373 120.400 -0.007 0.000 2.190 53 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 53 D C 1.631 177.843 176.300 -0.145 0.000 0.992 53 D CA 0.843 54.812 54.000 -0.052 0.000 0.854 53 D CB 0.174 40.967 40.800 -0.012 0.000 0.936 53 D HN 0.301 nan 8.370 nan 0.000 0.462 54 V N -0.431 119.325 119.914 -0.264 0.000 2.380 54 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 54 V C 1.981 177.829 176.094 -0.411 0.000 1.063 54 V CA 1.671 63.721 62.300 -0.416 0.000 1.055 54 V CB -0.635 30.812 31.823 -0.627 0.000 0.657 54 V HN 0.217 nan 8.190 nan 0.000 0.455 55 F N 0.257 120.115 119.950 -0.153 0.000 2.502 55 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 55 F C 2.314 178.029 175.800 -0.141 0.000 1.111 55 F CA 1.121 59.024 58.000 -0.162 0.000 1.445 55 F CB -0.454 38.367 39.000 -0.298 0.000 1.081 55 F HN 0.237 nan 8.300 nan 0.000 0.558 56 N N 0.325 119.019 118.700 -0.009 0.000 2.205 56 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 56 N C 1.956 177.491 175.510 0.043 0.000 1.015 56 N CA 1.523 54.583 53.050 0.016 0.000 0.862 56 N CB -0.473 38.011 38.487 -0.005 0.000 0.986 56 N HN 0.352 nan 8.380 nan 0.000 0.429 57 G N -2.172 106.627 108.800 -0.002 0.000 3.377 57 G HA2 0.019 3.979 3.960 -0.000 0.000 0.257 57 G HA3 0.019 3.979 3.960 -0.000 0.000 0.257 57 G C -0.229 174.637 174.900 -0.056 0.000 1.038 57 G CA -0.122 44.981 45.100 0.005 0.000 0.809 57 G HN 0.329 nan 8.290 nan 0.000 0.526 58 H N -0.534 118.370 119.070 -0.277 0.000 2.562 58 H HA 0.541 5.097 4.556 -0.000 0.000 0.230 58 H C -1.431 173.671 175.328 -0.377 0.000 1.415 58 H CA -0.582 54.992 56.048 -0.790 0.000 1.454 58 H CB -0.108 29.187 29.762 -0.778 0.000 1.716 58 H HN 0.025 nan 8.280 nan 0.000 0.538 59 F N 1.283 121.299 119.950 0.111 0.000 2.640 59 F HA 0.494 5.021 4.527 -0.000 0.000 0.324 59 F C -2.191 173.666 175.800 0.094 0.000 1.077 59 F CA -2.812 55.202 58.000 0.023 0.000 0.965 59 F CB 1.242 40.190 39.000 -0.086 0.000 1.351 59 F HN 0.231 nan 8.300 nan 0.000 0.487 60 P HA 0.158 nan 4.420 nan 0.000 0.263 60 P C -0.384 177.023 177.300 0.178 0.000 1.195 60 P CA 0.901 64.121 63.100 0.200 0.000 0.762 60 P CB 0.166 31.954 31.700 0.146 0.000 0.799 61 N N 0.118 118.921 118.700 0.172 0.000 2.961 61 N HA -0.198 4.542 4.740 -0.000 0.000 0.223 61 N C 0.145 175.726 175.510 0.118 0.000 0.866 61 N CA 0.940 54.059 53.050 0.117 0.000 1.030 61 N CB -0.592 37.937 38.487 0.071 0.000 1.037 61 N HN 0.363 nan 8.380 nan 0.000 0.608 62 K N 0.586 121.094 120.400 0.180 0.000 2.752 62 K HA 0.274 4.593 4.320 -0.000 0.000 0.199 62 K C -2.886 173.872 176.600 0.264 0.000 1.069 62 K CA -1.572 54.823 56.287 0.181 0.000 1.033 62 K CB 1.243 33.835 32.500 0.153 0.000 1.229 62 K HN 0.040 nan 8.250 nan 0.000 0.572 63 P HA 0.201 nan 4.420 nan 0.000 0.276 63 P C -0.313 177.165 177.300 0.298 0.000 1.264 63 P CA -0.305 62.947 63.100 0.254 0.000 0.769 63 P CB 0.674 32.333 31.700 -0.069 0.000 0.840 64 I N 4.741 125.624 120.570 0.522 0.000 2.466 64 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 64 I C 0.019 176.522 176.117 0.644 0.000 1.026 64 I CA -1.213 60.385 61.300 0.496 0.000 1.078 64 I CB 1.287 39.491 38.000 0.340 0.000 1.249 64 I HN 0.220 nan 8.210 nan 0.000 0.429 65 F N 8.354 128.537 119.950 0.389 0.000 2.472 65 F HA 0.376 4.903 4.527 -0.000 0.000 0.364 65 F C -1.791 173.934 175.800 -0.125 0.000 1.090 65 F CA -1.921 56.117 58.000 0.063 0.000 1.188 65 F CB 0.562 39.641 39.000 0.132 0.000 1.105 65 F HN 0.267 nan 8.300 nan 0.000 0.536 66 P HA -0.021 nan 4.420 nan 0.000 0.258 66 P C 0.741 177.698 177.300 -0.572 0.000 1.172 66 P CA 0.715 63.288 63.100 -0.877 0.000 0.762 66 P CB 0.612 31.660 31.700 -1.088 0.000 0.764 67 G N 3.169 111.652 108.800 -0.528 0.000 2.469 67 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 67 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 67 G C 1.365 176.148 174.900 -0.194 0.000 1.136 67 G CA 1.086 45.774 45.100 -0.686 0.000 0.759 67 G HN 0.498 nan 8.290 nan 0.000 0.562 68 V N -0.932 118.859 119.914 -0.204 0.000 2.594 68 V HA 0.007 4.127 4.120 -0.000 0.000 0.253 68 V C 2.609 178.623 176.094 -0.133 0.000 1.069 68 V CA 1.432 63.688 62.300 -0.074 0.000 1.082 68 V CB -0.481 31.271 31.823 -0.118 0.000 0.680 68 V HN 0.339 nan 8.190 nan 0.000 0.469 69 L N -0.615 120.439 121.223 -0.282 0.000 2.240 69 L HA 0.043 4.383 4.340 -0.000 0.000 0.211 69 L C 2.614 179.500 176.870 0.026 0.000 1.106 69 L CA 1.274 55.954 54.840 -0.266 0.000 0.793 69 L CB -0.398 41.252 42.059 -0.682 0.000 0.927 69 L HN 0.277 nan 8.230 nan 0.000 0.446 70 I N -0.687 119.968 120.570 0.142 0.000 2.226 70 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 70 I C 2.473 178.706 176.117 0.192 0.000 1.100 70 I CA 1.057 62.571 61.300 0.357 0.000 1.374 70 I CB -0.249 37.982 38.000 0.385 0.000 1.057 70 I HN 0.016 nan 8.210 nan 0.000 0.413 71 V N 0.809 120.791 119.914 0.114 0.000 2.343 71 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 71 V C 2.536 178.527 176.094 -0.171 0.000 1.051 71 V CA 2.156 64.451 62.300 -0.008 0.000 1.036 71 V CB -0.630 31.198 31.823 0.009 0.000 0.654 71 V HN 0.427 nan 8.190 nan 0.000 0.451 72 E N 1.133 121.235 120.200 -0.163 0.000 2.058 72 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 72 E C 2.209 178.617 176.600 -0.319 0.000 0.997 72 E CA 1.802 58.057 56.400 -0.240 0.000 0.801 72 E CB -0.917 28.684 29.700 -0.165 0.000 0.746 72 E HN 0.463 nan 8.360 nan 0.000 0.450 73 G N 0.056 108.684 108.800 -0.287 0.000 2.422 73 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 73 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 73 G C 1.628 175.852 174.900 -1.128 0.000 1.146 73 G CA 1.068 45.795 45.100 -0.620 0.000 0.769 73 G HN 0.268 nan 8.290 nan 0.000 0.547 74 M N 0.678 119.811 119.600 -0.779 0.000 2.132 74 M HA 0.050 4.530 4.480 -0.000 0.000 0.263 74 M C 3.066 179.142 176.300 -0.374 0.000 1.065 74 M CA 1.331 56.320 55.300 -0.518 0.000 1.122 74 M CB -0.193 32.295 32.600 -0.186 0.000 1.365 74 M HN 0.299 nan 8.290 nan 0.000 0.411 75 A N 0.135 122.670 122.820 -0.475 0.000 1.902 75 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 75 A C 1.990 179.418 177.584 -0.259 0.000 1.181 75 A CA 1.600 53.221 52.037 -0.693 0.000 0.623 75 A CB -0.734 17.423 19.000 -1.406 0.000 0.818 75 A HN 0.562 nan 8.150 nan 0.000 0.443 76 Q N -0.385 119.219 119.800 -0.327 0.000 2.124 76 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 76 Q C 2.442 178.368 176.000 -0.124 0.000 0.977 76 Q CA 1.644 57.290 55.803 -0.262 0.000 0.850 76 Q CB -0.201 28.268 28.738 -0.447 0.000 0.901 76 Q HN 0.642 nan 8.270 nan 0.000 0.429 77 S N 0.297 115.880 115.700 -0.195 0.000 2.356 77 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 77 S C 1.950 176.577 174.600 0.045 0.000 1.032 77 S CA 1.154 59.300 58.200 -0.091 0.000 1.005 77 S CB -0.550 62.569 63.200 -0.135 0.000 0.867 77 S HN 0.641 nan 8.310 nan 0.000 0.449 78 G N 1.070 109.914 108.800 0.074 0.000 2.422 78 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.218 78 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.218 78 G C 1.427 176.404 174.900 0.129 0.000 1.146 78 G CA 0.936 46.132 45.100 0.160 0.000 0.769 78 G HN 0.561 nan 8.290 nan 0.000 0.547 79 G N 0.294 109.211 108.800 0.195 0.000 2.422 79 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 79 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 79 G C 1.600 176.534 174.900 0.057 0.000 1.146 79 G CA 0.813 45.981 45.100 0.114 0.000 0.769 79 G HN 0.387 nan 8.290 nan 0.000 0.547 80 F N 0.627 120.549 119.950 -0.047 0.000 2.146 80 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 80 F C 2.292 178.038 175.800 -0.090 0.000 1.096 80 F CA 1.207 59.174 58.000 -0.056 0.000 1.275 80 F CB -0.068 38.876 39.000 -0.094 0.000 1.008 80 F HN 0.124 nan 8.300 nan 0.000 0.480 81 L N 0.840 122.154 121.223 0.151 0.000 2.046 81 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 81 L C 2.424 179.083 176.870 -0.353 0.000 1.077 81 L CA 2.108 56.944 54.840 -0.006 0.000 0.747 81 L CB -1.430 40.650 42.059 0.035 0.000 0.896 81 L HN 0.149 nan 8.230 nan 0.000 0.432 82 A N -0.857 121.615 122.820 -0.579 0.000 1.858 82 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 82 A C 2.291 179.353 177.584 -0.871 0.000 1.190 82 A CA 1.931 53.136 52.037 -1.386 0.000 0.617 82 A CB -1.267 16.899 19.000 -1.391 0.000 0.827 82 A HN 0.546 nan 8.150 nan 0.000 0.443 83 F N 1.932 121.585 119.950 -0.495 0.000 2.075 83 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 83 F C 2.704 178.411 175.800 -0.156 0.000 1.113 83 F CA 2.532 60.407 58.000 -0.209 0.000 1.218 83 F CB -0.645 38.228 39.000 -0.211 0.000 0.984 83 F HN 0.325 nan 8.300 nan 0.000 0.472 84 T N -3.204 111.128 114.554 -0.370 0.000 3.035 84 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 84 T C 2.043 176.586 174.700 -0.261 0.000 1.109 84 T CA 1.143 63.042 62.100 -0.336 0.000 1.119 84 T CB -0.578 68.099 68.868 -0.319 0.000 0.900 84 T HN 0.207 nan 8.240 nan 0.000 0.503 85 S N 0.707 116.222 115.700 -0.308 0.000 2.453 85 S HA 0.270 4.740 4.470 -0.000 0.000 0.231 85 S C 1.648 176.120 174.600 -0.214 0.000 1.005 85 S CA 0.498 58.580 58.200 -0.196 0.000 0.949 85 S CB -0.252 62.843 63.200 -0.174 0.000 0.774 85 S HN 0.488 nan 8.310 nan 0.000 0.510 86 L N -1.678 119.311 121.223 -0.390 0.000 2.445 86 L HA 0.236 4.576 4.340 -0.000 0.000 0.207 86 L C 1.539 177.983 176.870 -0.711 0.000 1.053 86 L CA 0.361 54.844 54.840 -0.594 0.000 0.841 86 L CB -0.056 41.453 42.059 -0.916 0.000 1.074 86 L HN 0.387 nan 8.230 nan 0.000 0.479 87 W N 0.920 121.903 121.300 -0.529 0.000 3.008 87 W HA 0.405 5.065 4.660 -0.000 0.000 0.355 87 W C 1.039 177.384 176.519 -0.290 0.000 1.095 87 W CA 0.578 57.659 57.345 -0.441 0.000 1.738 87 W CB -0.058 29.019 29.460 -0.638 0.000 1.091 87 W HN 0.216 nan 8.180 nan 0.000 0.574 88 G N 1.899 110.648 108.800 -0.084 0.000 2.697 88 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.240 88 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.240 88 G C -0.827 174.149 174.900 0.126 0.000 1.346 88 G CA -0.490 44.638 45.100 0.048 0.000 0.887 88 G HN 0.083 nan 8.290 nan 0.000 0.569 89 F N 2.475 122.483 119.950 0.096 0.000 2.541 89 F HA 0.477 5.004 4.527 -0.000 0.000 0.347 89 F C 0.398 176.296 175.800 0.163 0.000 1.242 89 F CA -0.109 57.974 58.000 0.140 0.000 1.123 89 F CB 0.351 39.494 39.000 0.239 0.000 1.354 89 F HN 0.366 nan 8.300 nan 0.000 0.621 90 D N 8.071 128.426 120.400 -0.076 0.000 2.404 90 D HA 0.271 4.911 4.640 -0.000 0.000 0.267 90 D C -2.093 174.099 176.300 -0.179 0.000 1.194 90 D CA -2.094 51.870 54.000 -0.059 0.000 0.910 90 D CB 1.609 42.460 40.800 0.085 0.000 1.090 90 D HN 0.188 nan 8.370 nan 0.000 0.511 91 P HA -0.151 nan 4.420 nan 0.000 0.216 91 P C 0.929 178.092 177.300 -0.229 0.000 1.153 91 P CA 1.292 64.189 63.100 -0.338 0.000 0.858 91 P CB 0.455 31.993 31.700 -0.269 0.000 0.789 92 E N -0.774 119.333 120.200 -0.154 0.000 2.077 92 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 92 E C 2.032 178.528 176.600 -0.173 0.000 0.989 92 E CA 0.995 57.316 56.400 -0.131 0.000 0.800 92 E CB -0.584 29.066 29.700 -0.083 0.000 0.746 92 E HN 0.292 nan 8.360 nan 0.000 0.452 93 I N 1.061 121.518 120.570 -0.188 0.000 2.406 93 I HA -0.137 4.033 4.170 -0.000 0.000 0.249 93 I C 2.555 178.460 176.117 -0.353 0.000 1.122 93 I CA 0.537 61.666 61.300 -0.286 0.000 1.431 93 I CB -0.279 37.455 38.000 -0.443 0.000 1.087 93 I HN 0.065 nan 8.210 nan 0.000 0.424 94 A N 0.847 123.414 122.820 -0.421 0.000 1.986 94 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 94 A C 2.288 179.502 177.584 -0.616 0.000 1.171 94 A CA 1.779 53.181 52.037 -1.058 0.000 0.640 94 A CB -0.546 17.782 19.000 -1.120 0.000 0.811 94 A HN 0.362 nan 8.150 nan 0.000 0.451 95 K N -0.064 120.105 120.400 -0.385 0.000 2.525 95 K HA -0.057 4.263 4.320 -0.000 0.000 0.192 95 K C 1.242 177.711 176.600 -0.218 0.000 1.029 95 K CA 1.380 57.510 56.287 -0.261 0.000 1.029 95 K CB -0.140 32.245 32.500 -0.190 0.000 0.814 95 K HN 0.622 nan 8.250 nan 0.000 0.503 96 T N -2.968 111.437 114.554 -0.249 0.000 3.044 96 T HA 0.262 4.612 4.350 -0.000 0.000 0.260 96 T C 0.092 174.683 174.700 -0.182 0.000 1.019 96 T CA -0.491 61.495 62.100 -0.190 0.000 0.921 96 T CB 0.344 69.104 68.868 -0.181 0.000 1.053 96 T HN -0.147 nan 8.240 nan 0.000 0.533 97 K N 1.010 121.270 120.400 -0.234 0.000 2.328 97 K HA 0.736 5.056 4.320 -0.000 0.000 0.246 97 K C -1.437 175.074 176.600 -0.147 0.000 0.955 97 K CA -1.158 55.033 56.287 -0.160 0.000 0.817 97 K CB 1.883 34.302 32.500 -0.135 0.000 1.208 97 K HN 0.184 nan 8.250 nan 0.000 0.432 98 I N 2.454 122.992 120.570 -0.053 0.000 2.607 98 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 98 I C -1.391 174.768 176.117 0.070 0.000 1.129 98 I CA -0.958 60.334 61.300 -0.014 0.000 1.042 98 I CB 1.935 39.932 38.000 -0.006 0.000 1.242 98 I HN 0.268 nan 8.210 nan 0.000 0.421 99 V N 8.648 128.626 119.914 0.105 0.000 2.432 99 V HA 0.234 4.354 4.120 -0.000 0.000 0.271 99 V C -0.767 175.459 176.094 0.219 0.000 1.046 99 V CA -0.301 62.073 62.300 0.124 0.000 0.945 99 V CB 1.015 32.898 31.823 0.101 0.000 0.992 99 V HN 0.603 nan 8.190 nan 0.000 0.471 100 Y N 4.897 125.197 120.300 -0.000 0.000 2.364 100 Y HA 0.604 5.154 4.550 -0.000 0.000 0.340 100 Y C -0.535 175.351 175.900 -0.023 0.000 0.975 100 Y CA -0.981 57.155 58.100 0.060 0.000 1.089 100 Y CB 1.474 39.955 38.460 0.036 0.000 1.192 100 Y HN 0.537 nan 8.280 nan 0.000 0.454 101 F N 6.064 125.943 119.950 -0.119 0.000 2.410 101 F HA 0.290 4.817 4.527 -0.000 0.000 0.349 101 F C 0.830 176.605 175.800 -0.041 0.000 1.117 101 F CA -0.256 57.720 58.000 -0.039 0.000 1.104 101 F CB 1.450 40.412 39.000 -0.064 0.000 1.122 101 F HN 0.581 nan 8.300 nan 0.000 0.483 102 M N 0.588 120.295 119.600 0.178 0.000 2.447 102 M HA 0.099 4.579 4.480 -0.000 0.000 0.266 102 M C 0.378 176.757 176.300 0.132 0.000 1.120 102 M CA 0.590 55.988 55.300 0.163 0.000 1.166 102 M CB 0.156 32.841 32.600 0.142 0.000 1.349 102 M HN 0.617 nan 8.290 nan 0.000 0.463 103 T N -1.141 113.503 114.554 0.150 0.000 2.896 103 T HA 0.759 5.109 4.350 -0.000 0.000 0.297 103 T C -0.743 174.038 174.700 0.137 0.000 1.108 103 T CA -0.811 61.359 62.100 0.117 0.000 1.004 103 T CB 2.323 71.245 68.868 0.089 0.000 1.159 103 T HN 0.081 nan 8.240 nan 0.000 0.499 104 I N 1.411 122.029 120.570 0.080 0.000 2.548 104 I HA 0.431 4.601 4.170 -0.000 0.000 0.287 104 I C -1.167 174.966 176.117 0.027 0.000 1.103 104 I CA -0.694 60.637 61.300 0.052 0.000 1.049 104 I CB 2.005 40.011 38.000 0.010 0.000 1.232 104 I HN 0.717 nan 8.210 nan 0.000 0.429 105 D N 5.491 125.905 120.400 0.023 0.000 2.531 105 D HA 0.321 4.961 4.640 -0.000 0.000 0.244 105 D C -0.498 175.792 176.300 -0.017 0.000 1.090 105 D CA -0.649 53.354 54.000 0.005 0.000 0.989 105 D CB 2.173 42.984 40.800 0.018 0.000 1.433 105 D HN 0.390 nan 8.370 nan 0.000 0.492 106 K N -0.180 120.204 120.400 -0.027 0.000 3.177 106 K HA -0.152 4.168 4.320 -0.000 0.000 0.266 106 K C -0.366 176.181 176.600 -0.088 0.000 0.937 106 K CA 0.048 56.308 56.287 -0.044 0.000 0.702 106 K CB -1.514 30.973 32.500 -0.022 0.000 1.365 106 K HN 0.154 nan 8.250 nan 0.000 0.466 107 V N 0.948 120.780 119.914 -0.137 0.000 2.583 107 V HA 0.244 4.364 4.120 -0.000 0.000 0.287 107 V C 0.439 176.314 176.094 -0.364 0.000 1.051 107 V CA -0.070 62.069 62.300 -0.269 0.000 1.010 107 V CB 1.443 33.073 31.823 -0.321 0.000 0.988 107 V HN 0.278 nan 8.190 nan 0.000 0.478 108 K N 4.170 124.306 120.400 -0.439 0.000 2.535 108 K HA 0.517 4.837 4.320 -0.000 0.000 0.250 108 K C -1.725 174.645 176.600 -0.382 0.000 0.948 108 K CA -0.530 55.548 56.287 -0.347 0.000 0.796 108 K CB 1.470 33.889 32.500 -0.135 0.000 1.216 108 K HN 0.491 nan 8.250 nan 0.000 0.432 109 F N 3.696 123.674 119.950 0.046 0.000 2.404 109 F HA 0.435 4.962 4.527 -0.000 0.000 0.354 109 F C 1.387 177.219 175.800 0.053 0.000 1.122 109 F CA -0.609 57.425 58.000 0.057 0.000 1.080 109 F CB 1.530 40.569 39.000 0.066 0.000 1.131 109 F HN 0.470 nan 8.300 nan 0.000 0.471 110 R N 2.412 123.045 120.500 0.222 0.000 2.164 110 R HA 0.408 4.748 4.340 -0.000 0.000 0.198 110 R C -0.244 176.134 176.300 0.130 0.000 1.028 110 R CA 0.417 56.600 56.100 0.138 0.000 1.083 110 R CB 0.675 31.029 30.300 0.089 0.000 1.026 110 R HN 0.474 nan 8.270 nan 0.000 0.514 111 I N 2.738 123.394 120.570 0.143 0.000 2.533 111 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 111 I C -2.441 173.754 176.117 0.129 0.000 1.056 111 I CA -2.596 58.773 61.300 0.114 0.000 1.057 111 I CB 2.529 40.580 38.000 0.085 0.000 1.240 111 I HN -0.123 nan 8.210 nan 0.000 0.423 112 P HA 0.147 nan 4.420 nan 0.000 0.271 112 P C -0.645 176.735 177.300 0.134 0.000 1.216 112 P CA -0.124 63.051 63.100 0.126 0.000 0.771 112 P CB 1.360 33.131 31.700 0.119 0.000 0.864 113 V N 3.771 123.790 119.914 0.174 0.000 2.481 113 V HA 0.459 4.579 4.120 -0.000 0.000 0.286 113 V C 0.952 177.178 176.094 0.219 0.000 1.042 113 V CA 0.067 62.471 62.300 0.174 0.000 0.928 113 V CB 1.254 33.198 31.823 0.201 0.000 0.986 113 V HN 0.873 nan 8.190 nan 0.000 0.462 114 T N 3.077 117.712 114.554 0.136 0.000 2.883 114 T HA 0.618 4.968 4.350 -0.000 0.000 0.296 114 T C -3.117 171.591 174.700 0.014 0.000 1.117 114 T CA -2.560 59.598 62.100 0.098 0.000 1.006 114 T CB 2.098 70.995 68.868 0.049 0.000 1.191 114 T HN 0.330 nan 8.240 nan 0.000 0.508 115 P HA 0.296 nan 4.420 nan 0.000 0.264 115 P C 1.137 178.414 177.300 -0.039 0.000 1.183 115 P CA 1.700 64.739 63.100 -0.103 0.000 0.763 115 P CB 0.151 31.754 31.700 -0.162 0.000 0.807 116 G N 1.815 110.606 108.800 -0.016 0.000 2.254 116 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.225 116 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.225 116 G C -0.028 174.859 174.900 -0.021 0.000 1.003 116 G CA -0.323 44.768 45.100 -0.016 0.000 0.622 116 G HN 0.502 nan 8.290 nan 0.000 0.507 117 D N 0.384 120.770 120.400 -0.025 0.000 2.341 117 D HA 0.478 5.118 4.640 -0.000 0.000 0.245 117 D C 0.684 176.949 176.300 -0.058 0.000 1.106 117 D CA -0.102 53.876 54.000 -0.037 0.000 0.905 117 D CB 0.905 41.688 40.800 -0.028 0.000 1.202 117 D HN 0.411 nan 8.370 nan 0.000 0.426 118 R N 2.571 123.027 120.500 -0.073 0.000 2.247 118 R HA 0.260 4.600 4.340 -0.000 0.000 0.329 118 R C -0.972 175.259 176.300 -0.116 0.000 1.014 118 R CA -0.791 55.254 56.100 -0.091 0.000 0.907 118 R CB 0.095 30.296 30.300 -0.165 0.000 1.146 118 R HN 0.198 nan 8.270 nan 0.000 0.499 119 L N 4.345 125.478 121.223 -0.151 0.000 2.363 119 L HA 0.200 4.540 4.340 -0.000 0.000 0.286 119 L C -0.257 176.387 176.870 -0.376 0.000 1.106 119 L CA 0.431 55.124 54.840 -0.244 0.000 0.859 119 L CB 0.745 42.608 42.059 -0.326 0.000 1.223 119 L HN 0.600 nan 8.230 nan 0.000 0.446 120 E N 4.588 124.663 120.200 -0.209 0.000 2.130 120 E HA 0.151 4.501 4.350 -0.000 0.000 0.284 120 E C -1.314 175.268 176.600 -0.031 0.000 1.018 120 E CA -0.526 55.796 56.400 -0.129 0.000 0.817 120 E CB 0.436 30.145 29.700 0.016 0.000 1.078 120 E HN 0.577 nan 8.360 nan 0.000 0.396 121 Y N 3.397 123.751 120.300 0.089 0.000 2.336 121 Y HA 0.192 4.742 4.550 -0.000 0.000 0.335 121 Y C 0.308 176.197 175.900 -0.018 0.000 1.046 121 Y CA -0.670 57.476 58.100 0.077 0.000 1.198 121 Y CB 0.892 39.366 38.460 0.023 0.000 1.182 121 Y HN 0.433 nan 8.280 nan 0.000 0.502 122 H N 5.230 124.419 119.070 0.200 0.000 2.792 122 H HA 0.301 4.857 4.556 -0.000 0.000 0.298 122 H C -1.033 174.367 175.328 0.120 0.000 1.042 122 H CA -0.537 55.589 56.048 0.131 0.000 1.300 122 H CB 1.030 30.848 29.762 0.092 0.000 1.431 122 H HN 0.396 nan 8.280 nan 0.000 0.496 123 L N 2.838 124.164 121.223 0.171 0.000 2.346 123 L HA 0.405 4.745 4.340 -0.000 0.000 0.276 123 L C 0.170 177.127 176.870 0.144 0.000 1.006 123 L CA -0.572 54.358 54.840 0.151 0.000 0.817 123 L CB 2.118 44.253 42.059 0.127 0.000 1.272 123 L HN 0.593 nan 8.230 nan 0.000 0.421 124 E N 0.826 121.114 120.200 0.146 0.000 2.288 124 E HA 0.444 4.794 4.350 -0.000 0.000 0.268 124 E C -0.977 175.720 176.600 0.162 0.000 0.885 124 E CA -0.645 55.840 56.400 0.143 0.000 0.767 124 E CB 2.864 32.638 29.700 0.122 0.000 1.220 124 E HN 0.224 nan 8.360 nan 0.000 0.427 125 V N 4.881 124.904 119.914 0.182 0.000 2.387 125 V HA 0.022 4.142 4.120 -0.000 0.000 0.260 125 V C 1.049 177.234 176.094 0.152 0.000 1.054 125 V CA 0.310 62.743 62.300 0.221 0.000 0.967 125 V CB -0.011 31.986 31.823 0.291 0.000 1.036 125 V HN 0.717 nan 8.190 nan 0.000 0.481 126 L N 3.293 124.593 121.223 0.128 0.000 2.162 126 L HA 0.231 4.571 4.340 -0.000 0.000 0.205 126 L C 1.056 177.946 176.870 0.032 0.000 1.086 126 L CA 0.983 55.868 54.840 0.074 0.000 0.778 126 L CB -0.014 42.086 42.059 0.068 0.000 0.928 126 L HN 0.590 nan 8.230 nan 0.000 0.446 127 K N -0.350 120.063 120.400 0.022 0.000 2.572 127 K HA 0.344 4.664 4.320 -0.000 0.000 0.263 127 K C -1.749 174.756 176.600 -0.158 0.000 0.932 127 K CA -0.617 55.619 56.287 -0.085 0.000 0.838 127 K CB 1.819 34.267 32.500 -0.088 0.000 1.366 127 K HN 0.162 nan 8.250 nan 0.000 0.425 128 H N 1.324 120.142 119.070 -0.419 0.000 3.086 128 H HA 0.358 4.914 4.556 -0.000 0.000 0.353 128 H C -0.870 174.108 175.328 -0.582 0.000 1.134 128 H CA -0.872 54.697 56.048 -0.798 0.000 1.248 128 H CB 1.914 30.658 29.762 -1.695 0.000 1.878 128 H HN 0.650 nan 8.280 nan 0.000 0.527 129 K N 2.345 122.460 120.400 -0.475 0.000 2.446 129 K HA 0.394 4.714 4.320 -0.000 0.000 0.238 129 K C 1.003 177.494 176.600 -0.183 0.000 1.193 129 K CA 0.425 56.519 56.287 -0.321 0.000 0.782 129 K CB 0.175 32.552 32.500 -0.205 0.000 1.506 129 K HN 0.675 nan 8.250 nan 0.000 0.417 130 G N 0.443 109.174 108.800 -0.115 0.000 2.508 130 G HA2 0.118 4.078 3.960 -0.000 0.000 0.217 130 G HA3 0.118 4.078 3.960 -0.000 0.000 0.217 130 G C 0.927 175.887 174.900 0.100 0.000 2.004 130 G CA -0.169 44.922 45.100 -0.016 0.000 0.750 130 G HN 0.154 nan 8.290 nan 0.000 0.730 131 M N 0.976 120.662 119.600 0.143 0.000 2.371 131 M HA 0.404 4.884 4.480 -0.000 0.000 0.246 131 M C -0.141 176.363 176.300 0.340 0.000 1.103 131 M CA 0.167 55.641 55.300 0.290 0.000 1.010 131 M CB 0.526 33.249 32.600 0.204 0.000 1.457 131 M HN 0.028 nan 8.290 nan 0.000 0.486 132 I N 0.551 121.209 120.570 0.147 0.000 2.301 132 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 132 I C -1.139 174.954 176.117 -0.039 0.000 1.046 132 I CA -0.225 61.125 61.300 0.084 0.000 1.282 132 I CB -0.130 37.864 38.000 -0.011 0.000 1.409 132 I HN 0.185 nan 8.210 nan 0.000 0.484 133 W N 5.309 126.596 121.300 -0.022 0.000 2.656 133 W HA 0.497 5.157 4.660 -0.000 0.000 0.327 133 W C 0.108 176.621 176.519 -0.011 0.000 1.041 133 W CA -0.522 56.824 57.345 0.002 0.000 1.229 133 W CB 1.157 30.602 29.460 -0.025 0.000 1.397 133 W HN 0.375 nan 8.180 nan 0.000 0.479 134 Q N 2.766 122.674 119.800 0.181 0.000 2.348 134 Q HA 0.572 4.912 4.340 -0.000 0.000 0.265 134 Q C -0.670 175.446 176.000 0.193 0.000 0.998 134 Q CA -0.612 55.279 55.803 0.145 0.000 0.831 134 Q CB 1.682 30.462 28.738 0.071 0.000 1.251 134 Q HN 0.480 nan 8.270 nan 0.000 0.456 135 V N -0.056 119.988 119.914 0.218 0.000 2.823 135 V HA 1.053 5.173 4.120 -0.000 0.000 0.312 135 V C -0.300 175.894 176.094 0.167 0.000 1.072 135 V CA -0.612 61.816 62.300 0.213 0.000 0.937 135 V CB 1.848 33.824 31.823 0.256 0.000 1.013 135 V HN 0.698 nan 8.190 nan 0.000 0.430 136 G N 0.169 109.051 108.800 0.138 0.000 2.659 136 G HA2 0.954 4.914 3.960 -0.000 0.000 0.296 136 G HA3 0.954 4.914 3.960 -0.000 0.000 0.296 136 G C -0.376 174.588 174.900 0.108 0.000 1.369 136 G CA -0.147 45.017 45.100 0.106 0.000 0.937 136 G HN 1.776 nan 8.290 nan 0.000 0.485 137 G N -0.986 107.871 108.800 0.095 0.000 2.360 137 G HA2 0.740 4.700 3.960 -0.000 0.000 0.276 137 G HA3 0.740 4.700 3.960 -0.000 0.000 0.276 137 G C -0.518 174.445 174.900 0.105 0.000 1.256 137 G CA 0.826 45.994 45.100 0.114 0.000 0.890 137 G HN 1.733 nan 8.290 nan 0.000 0.486 138 T N -2.524 112.119 114.554 0.147 0.000 2.865 138 T HA 0.877 5.227 4.350 -0.000 0.000 0.294 138 T C -0.459 174.373 174.700 0.220 0.000 1.119 138 T CA 0.158 62.337 62.100 0.132 0.000 1.007 138 T CB 1.736 70.637 68.868 0.054 0.000 1.225 138 T HN 2.162 nan 8.240 nan 0.000 0.515 139 A N 1.018 123.958 122.820 0.200 0.000 2.331 139 A HA 0.770 5.090 4.320 -0.000 0.000 0.320 139 A C -0.522 177.145 177.584 0.137 0.000 1.138 139 A CA -0.757 51.423 52.037 0.239 0.000 0.790 139 A CB 1.117 20.285 19.000 0.280 0.000 1.206 139 A HN 0.810 nan 8.150 nan 0.000 0.470 140 Q N 0.443 120.308 119.800 0.109 0.000 2.423 140 Q HA 0.664 5.004 4.340 -0.000 0.000 0.278 140 Q C -1.517 174.490 176.000 0.012 0.000 1.097 140 Q CA -0.891 54.937 55.803 0.042 0.000 0.809 140 Q CB 2.987 31.717 28.738 -0.013 0.000 1.391 140 Q HN 0.490 nan 8.270 nan 0.000 0.428 141 V N 1.998 121.913 119.914 0.001 0.000 2.525 141 V HA 0.196 4.316 4.120 -0.000 0.000 0.299 141 V C -0.753 175.329 176.094 -0.020 0.000 1.034 141 V CA -0.650 61.639 62.300 -0.018 0.000 0.863 141 V CB 1.737 33.556 31.823 -0.006 0.000 0.999 141 V HN 0.873 nan 8.190 nan 0.000 0.423 142 D N 4.200 124.579 120.400 -0.035 0.000 2.708 142 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 142 D C 1.364 177.648 176.300 -0.027 0.000 1.146 142 D CA 1.732 55.713 54.000 -0.033 0.000 0.662 142 D CB -1.002 39.782 40.800 -0.026 0.000 1.059 142 D HN 1.464 nan 8.370 nan 0.000 0.428 143 G N -0.669 108.114 108.800 -0.028 0.000 2.212 143 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.266 143 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.266 143 G C 0.371 175.246 174.900 -0.043 0.000 0.978 143 G CA 0.881 45.959 45.100 -0.037 0.000 0.632 143 G HN 0.484 nan 8.290 nan 0.000 0.537 144 K N 0.474 120.859 120.400 -0.026 0.000 2.156 144 K HA 0.542 4.862 4.320 -0.000 0.000 0.271 144 K C 0.384 176.979 176.600 -0.009 0.000 0.995 144 K CA -0.767 55.510 56.287 -0.016 0.000 0.890 144 K CB 2.337 34.836 32.500 -0.001 0.000 1.073 144 K HN 0.014 nan 8.250 nan 0.000 0.454 145 V N 4.336 124.245 119.914 -0.009 0.000 2.485 145 V HA -0.052 4.068 4.120 -0.000 0.000 0.287 145 V C 1.255 177.377 176.094 0.046 0.000 1.022 145 V CA 0.138 62.443 62.300 0.009 0.000 1.067 145 V CB 0.716 32.541 31.823 0.002 0.000 0.967 145 V HN 0.736 nan 8.190 nan 0.000 0.479 146 V N 2.014 121.974 119.914 0.076 0.000 3.565 146 V HA 0.768 4.888 4.120 -0.000 0.000 0.260 146 V C 0.611 176.809 176.094 0.173 0.000 1.231 146 V CA 0.756 63.127 62.300 0.117 0.000 1.100 146 V CB -0.001 31.897 31.823 0.124 0.000 0.807 146 V HN 0.993 nan 8.190 nan 0.000 0.454 147 A N 0.549 123.459 122.820 0.151 0.000 2.586 147 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 147 A C -1.342 176.284 177.584 0.070 0.000 1.062 147 A CA -0.481 51.642 52.037 0.144 0.000 0.666 147 A CB 1.254 20.430 19.000 0.292 0.000 1.281 147 A HN 0.581 nan 8.150 nan 0.000 0.421 148 E N -0.062 120.132 120.200 -0.010 0.000 2.366 148 E HA 0.785 5.135 4.350 -0.000 0.000 0.278 148 E C -0.608 175.957 176.600 -0.058 0.000 0.923 148 E CA -0.789 55.606 56.400 -0.009 0.000 0.761 148 E CB 2.236 31.929 29.700 -0.013 0.000 1.231 148 E HN 1.785 nan 8.360 nan 0.000 0.443 149 A N 1.731 124.541 122.820 -0.017 0.000 2.586 149 A HA 0.641 4.961 4.320 -0.000 0.000 0.290 149 A C -1.581 176.012 177.584 0.015 0.000 1.086 149 A CA -0.796 51.223 52.037 -0.029 0.000 0.665 149 A CB 1.984 20.958 19.000 -0.043 0.000 1.279 149 A HN 0.617 nan 8.150 nan 0.000 0.423 150 E N -0.396 119.817 120.200 0.022 0.000 2.272 150 E HA 0.641 4.991 4.350 -0.000 0.000 0.269 150 E C -1.930 174.725 176.600 0.092 0.000 0.877 150 E CA -0.536 55.902 56.400 0.062 0.000 0.755 150 E CB 2.108 31.838 29.700 0.050 0.000 1.192 150 E HN 0.480 nan 8.360 nan 0.000 0.422 151 L N 1.909 123.231 121.223 0.165 0.000 2.466 151 L HA 0.503 4.843 4.340 -0.000 0.000 0.258 151 L C -0.717 176.333 176.870 0.300 0.000 0.973 151 L CA -0.710 54.294 54.840 0.272 0.000 0.826 151 L CB 1.687 43.981 42.059 0.392 0.000 1.372 151 L HN 0.271 nan 8.230 nan 0.000 0.409 152 K N 1.328 121.879 120.400 0.252 0.000 2.244 152 K HA 0.938 5.258 4.320 -0.000 0.000 0.260 152 K C -1.197 175.385 176.600 -0.029 0.000 0.951 152 K CA -0.400 55.958 56.287 0.118 0.000 0.826 152 K CB 1.827 34.381 32.500 0.090 0.000 1.108 152 K HN 0.842 nan 8.250 nan 0.000 0.433 153 A N 4.024 126.691 122.820 -0.256 0.000 2.430 153 A HA 0.683 5.003 4.320 -0.000 0.000 0.300 153 A C -1.383 176.112 177.584 -0.148 0.000 1.124 153 A CA -0.958 50.728 52.037 -0.585 0.000 0.766 153 A CB 1.588 19.662 19.000 -1.543 0.000 1.328 153 A HN 0.814 nan 8.150 nan 0.000 0.424 154 M N 1.985 121.543 119.600 -0.071 0.000 2.253 154 M HA 0.480 4.960 4.480 -0.000 0.000 0.314 154 M C -1.664 174.690 176.300 0.090 0.000 1.019 154 M CA -0.761 54.582 55.300 0.072 0.000 0.932 154 M CB 0.925 33.588 32.600 0.105 0.000 1.606 154 M HN 0.504 nan 8.290 nan 0.000 0.430 155 I N 4.627 125.284 120.570 0.144 0.000 2.329 155 I HA 0.348 4.518 4.170 -0.000 0.000 0.295 155 I C 0.451 176.653 176.117 0.140 0.000 1.109 155 I CA -0.011 61.385 61.300 0.160 0.000 1.297 155 I CB -0.504 37.651 38.000 0.258 0.000 1.433 155 I HN 0.749 nan 8.210 nan 0.000 0.509 156 A N 5.694 128.568 122.820 0.091 0.000 2.288 156 A HA 0.611 4.931 4.320 -0.000 0.000 0.328 156 A C -0.015 177.579 177.584 0.016 0.000 1.123 156 A CA -0.603 51.455 52.037 0.036 0.000 0.861 156 A CB 0.932 19.910 19.000 -0.036 0.000 1.272 156 A HN 0.585 nan 8.150 nan 0.000 0.490 157 E N -0.443 119.752 120.200 -0.009 0.000 2.338 157 E HA 0.291 4.641 4.350 -0.000 0.000 0.272 157 E C 0.996 177.566 176.600 -0.050 0.000 1.029 157 E CA -0.040 56.344 56.400 -0.028 0.000 0.872 157 E CB 0.763 30.450 29.700 -0.023 0.000 1.015 157 E HN 0.550 nan 8.360 nan 0.000 0.417 158 R N 2.322 122.783 120.500 -0.063 0.000 2.148 158 R HA 0.005 4.345 4.340 -0.000 0.000 0.223 158 R C -0.012 176.253 176.300 -0.059 0.000 1.088 158 R CA 1.092 57.152 56.100 -0.066 0.000 0.985 158 R CB 0.348 30.598 30.300 -0.085 0.000 0.880 158 R HN 0.601 nan 8.270 nan 0.000 0.451 159 E N 0.000 120.167 120.200 -0.055 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.372 56.400 -0.046 0.000 0.976 159 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440