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 2glm_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 0.000 176.899 176.870 0.048 0.000 1.165 8 L CA 0.000 54.894 54.840 0.090 0.000 0.813 8 L CB 0.000 42.095 42.059 0.059 0.000 0.961 9 Q N 1.916 121.737 119.800 0.034 0.000 2.249 9 Q HA 0.646 4.986 4.340 -0.000 0.000 0.226 9 Q C 0.995 176.975 176.000 -0.033 0.000 0.983 9 Q CA 0.885 56.587 55.803 -0.168 0.000 0.930 9 Q CB 1.827 30.191 28.738 -0.624 0.000 1.193 9 Q HN 0.470 nan 8.270 nan 0.000 0.508 10 S N -1.474 114.143 115.700 -0.139 0.000 2.787 10 S HA 0.121 4.591 4.470 -0.000 0.000 0.255 10 S C 0.065 174.632 174.600 -0.055 0.000 1.051 10 S CA -0.381 57.831 58.200 0.019 0.000 1.124 10 S CB 0.587 63.791 63.200 0.007 0.000 1.104 10 S HN 0.522 nan 8.310 nan 0.000 0.623 11 Q N 0.279 119.885 119.800 -0.324 0.000 2.309 11 Q HA 0.618 4.958 4.340 -0.000 0.000 0.270 11 Q C -2.056 173.567 176.000 -0.628 0.000 1.023 11 Q CA -0.678 54.920 55.803 -0.342 0.000 0.758 11 Q CB 0.948 29.534 28.738 -0.254 0.000 1.247 11 Q HN 0.340 nan 8.270 nan 0.000 0.455 12 F N 2.970 122.699 119.950 -0.368 0.000 2.540 12 F HA 0.551 5.078 4.527 -0.000 0.000 0.317 12 F C -0.685 174.939 175.800 -0.295 0.000 1.104 12 F CA -0.645 57.184 58.000 -0.286 0.000 0.913 12 F CB 1.361 40.250 39.000 -0.185 0.000 1.170 12 F HN 0.443 nan 8.300 nan 0.000 0.450 13 F N 2.139 122.380 119.950 0.486 0.000 2.457 13 F HA 0.362 4.889 4.527 -0.000 0.000 0.330 13 F C 1.395 177.304 175.800 0.181 0.000 1.069 13 F CA -0.774 57.373 58.000 0.247 0.000 1.009 13 F CB 0.485 39.589 39.000 0.173 0.000 1.276 13 F HN 0.385 nan 8.300 nan 0.000 0.492 14 I N 1.218 121.927 120.570 0.232 0.000 2.290 14 I HA -0.290 3.880 4.170 -0.000 0.000 0.253 14 I C 2.043 178.224 176.117 0.107 0.000 1.112 14 I CA 1.653 63.022 61.300 0.113 0.000 1.377 14 I CB -0.448 37.596 38.000 0.074 0.000 1.060 14 I HN 0.538 nan 8.210 nan 0.000 0.428 15 E N -0.269 119.968 120.200 0.062 0.000 2.047 15 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 15 E C 2.149 178.775 176.600 0.043 0.000 0.987 15 E CA 1.963 58.336 56.400 -0.044 0.000 0.799 15 E CB -0.658 28.907 29.700 -0.225 0.000 0.752 15 E HN 0.715 nan 8.360 nan 0.000 0.449 16 H N 0.469 119.757 119.070 0.365 0.000 2.462 16 H HA 0.079 4.635 4.556 -0.000 0.000 0.292 16 H C 2.176 177.821 175.328 0.528 0.000 1.049 16 H CA 0.781 57.196 56.048 0.612 0.000 1.334 16 H CB -0.166 30.060 29.762 0.773 0.000 1.404 16 H HN 0.083 nan 8.280 nan 0.000 0.544 17 I N 0.329 121.152 120.570 0.422 0.000 2.315 17 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 17 I C 1.723 177.953 176.117 0.188 0.000 1.117 17 I CA 0.989 62.460 61.300 0.286 0.000 1.404 17 I CB -0.139 37.884 38.000 0.040 0.000 1.071 17 I HN 0.231 nan 8.210 nan 0.000 0.419 18 L N 0.071 121.373 121.223 0.132 0.000 2.141 18 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 18 L C 2.343 179.221 176.870 0.015 0.000 1.094 18 L CA 1.203 56.081 54.840 0.063 0.000 0.763 18 L CB -0.375 41.714 42.059 0.050 0.000 0.908 18 L HN 0.311 nan 8.230 nan 0.000 0.437 19 Q N -0.803 119.021 119.800 0.039 0.000 2.451 19 Q HA -0.019 4.321 4.340 -0.000 0.000 0.206 19 Q C 1.534 177.358 176.000 -0.294 0.000 0.947 19 Q CA 0.560 56.316 55.803 -0.078 0.000 0.937 19 Q CB 0.549 29.298 28.738 0.017 0.000 1.025 19 Q HN 0.460 nan 8.270 nan 0.000 0.511 20 I N -0.493 119.913 120.570 -0.272 0.000 3.443 20 I HA 0.091 4.261 4.170 -0.000 0.000 0.277 20 I C 0.797 176.628 176.117 -0.478 0.000 1.169 20 I CA 0.427 61.377 61.300 -0.584 0.000 1.419 20 I CB -0.055 37.552 38.000 -0.654 0.000 1.331 20 I HN 0.084 nan 8.210 nan 0.000 0.458 21 L N 3.437 124.563 121.223 -0.161 0.000 2.350 21 L HA 0.195 4.535 4.340 -0.000 0.000 0.275 21 L C -1.127 175.719 176.870 -0.041 0.000 1.099 21 L CA -1.073 53.741 54.840 -0.042 0.000 0.808 21 L CB 0.888 43.010 42.059 0.104 0.000 1.149 21 L HN -0.041 nan 8.230 nan 0.000 0.442 22 P HA -0.040 nan 4.420 nan 0.000 0.230 22 P C 0.113 177.353 177.300 -0.100 0.000 1.168 22 P CA 0.409 63.432 63.100 -0.129 0.000 0.793 22 P CB 0.158 31.727 31.700 -0.218 0.000 0.851 23 H N 0.744 119.765 119.070 -0.081 0.000 3.038 23 H HA 0.192 4.748 4.556 -0.000 0.000 0.338 23 H C 1.092 176.401 175.328 -0.032 0.000 1.041 23 H CA 0.910 56.925 56.048 -0.056 0.000 1.394 23 H CB 0.240 29.974 29.762 -0.047 0.000 1.357 23 H HN -0.039 nan 8.280 nan 0.000 0.600 24 R N 0.874 121.427 120.500 0.089 0.000 2.831 24 R HA 0.182 4.522 4.340 -0.000 0.000 0.266 24 R C -1.001 175.354 176.300 0.092 0.000 1.051 24 R CA -1.266 54.884 56.100 0.083 0.000 0.943 24 R CB 0.878 31.209 30.300 0.052 0.000 1.228 24 R HN 0.631 nan 8.270 nan 0.000 0.467 25 Y N 3.826 124.135 120.300 0.015 0.000 2.712 25 Y HA 0.084 4.634 4.550 -0.000 0.000 0.333 25 Y C -1.170 174.730 175.900 -0.000 0.000 1.225 25 Y CA -0.581 57.525 58.100 0.010 0.000 1.499 25 Y CB 0.580 39.044 38.460 0.006 0.000 1.288 25 Y HN 0.287 nan 8.280 nan 0.000 0.575 26 P HA 0.164 nan 4.420 nan 0.000 0.240 26 P C -0.475 176.579 177.300 -0.409 0.000 1.854 26 P CA 0.122 62.580 63.100 -1.070 0.000 1.081 26 P CB 0.331 31.238 31.700 -1.322 0.000 1.646 27 M N -0.287 119.206 119.600 -0.178 0.000 2.347 27 M HA 0.195 4.675 4.480 -0.000 0.000 0.324 27 M C 0.045 176.367 176.300 0.035 0.000 1.028 27 M CA -0.516 54.753 55.300 -0.051 0.000 0.988 27 M CB 0.447 33.049 32.600 0.004 0.000 1.528 27 M HN 0.020 nan 8.290 nan 0.000 0.550 28 L N 2.074 123.313 121.223 0.027 0.000 2.282 28 L HA 0.324 4.664 4.340 -0.000 0.000 0.287 28 L C 0.042 176.920 176.870 0.014 0.000 1.075 28 L CA 0.435 55.294 54.840 0.033 0.000 0.839 28 L CB 0.027 42.129 42.059 0.071 0.000 1.219 28 L HN 0.229 nan 8.230 nan 0.000 0.434 29 L N 5.768 126.984 121.223 -0.011 0.000 2.928 29 L HA 0.347 4.687 4.340 -0.000 0.000 0.246 29 L C -0.525 176.423 176.870 0.129 0.000 1.239 29 L CA -0.245 54.643 54.840 0.079 0.000 1.035 29 L CB 0.199 42.340 42.059 0.137 0.000 1.360 29 L HN 0.310 nan 8.230 nan 0.000 0.529 30 V N -0.850 119.088 119.914 0.040 0.000 2.483 30 V HA 0.266 4.386 4.120 -0.000 0.000 0.297 30 V C -0.033 176.019 176.094 -0.071 0.000 1.027 30 V CA -0.462 61.858 62.300 0.033 0.000 0.855 30 V CB 2.150 33.939 31.823 -0.056 0.000 0.995 30 V HN 0.084 nan 8.190 nan 0.000 0.424 31 D N 2.660 122.957 120.400 -0.172 0.000 2.323 31 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 31 D C 0.837 176.936 176.300 -0.335 0.000 0.973 31 D CA 0.666 54.527 54.000 -0.231 0.000 0.890 31 D CB 0.766 41.407 40.800 -0.264 0.000 1.011 31 D HN 0.457 nan 8.370 nan 0.000 0.499 32 R N 0.224 120.385 120.500 -0.565 0.000 2.594 32 R HA 0.281 4.621 4.340 -0.000 0.000 0.265 32 R C -1.743 174.288 176.300 -0.448 0.000 1.070 32 R CA -0.527 55.253 56.100 -0.534 0.000 0.909 32 R CB 1.528 31.435 30.300 -0.656 0.000 1.243 32 R HN -0.221 nan 8.270 nan 0.000 0.455 33 I N 4.138 124.506 120.570 -0.338 0.000 2.315 33 I HA 0.161 4.331 4.170 -0.000 0.000 0.291 33 I C 1.453 177.476 176.117 -0.157 0.000 1.006 33 I CA -0.169 60.992 61.300 -0.232 0.000 1.265 33 I CB 1.268 39.118 38.000 -0.249 0.000 1.387 33 I HN 0.872 nan 8.210 nan 0.000 0.475 34 T N 1.341 115.850 114.554 -0.075 0.000 3.014 34 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 34 T C 0.502 175.173 174.700 -0.048 0.000 1.060 34 T CA 0.042 62.106 62.100 -0.060 0.000 1.040 34 T CB 0.772 69.646 68.868 0.010 0.000 0.971 34 T HN 0.608 nan 8.240 nan 0.000 0.497 35 E N -0.192 119.992 120.200 -0.028 0.000 2.352 35 E HA 0.618 4.968 4.350 -0.000 0.000 0.280 35 E C -2.294 174.329 176.600 0.037 0.000 0.930 35 E CA -0.886 55.509 56.400 -0.008 0.000 0.765 35 E CB 2.413 32.090 29.700 -0.038 0.000 1.219 35 E HN 0.263 nan 8.360 nan 0.000 0.434 36 L N 3.603 124.872 121.223 0.077 0.000 2.580 36 L HA 0.365 4.705 4.340 -0.000 0.000 0.266 36 L C -1.749 175.183 176.870 0.103 0.000 0.955 36 L CA -0.181 54.731 54.840 0.121 0.000 0.886 36 L CB 1.657 43.866 42.059 0.251 0.000 1.263 36 L HN 0.595 nan 8.230 nan 0.000 0.406 37 Q N 4.192 124.039 119.800 0.078 0.000 2.381 37 Q HA 0.550 4.890 4.340 -0.000 0.000 0.263 37 Q C 0.042 176.081 176.000 0.066 0.000 1.030 37 Q CA -0.642 55.201 55.803 0.066 0.000 0.772 37 Q CB 2.158 30.927 28.738 0.052 0.000 1.232 37 Q HN 0.750 nan 8.270 nan 0.000 0.476 38 A N 3.250 126.108 122.820 0.064 0.000 2.603 38 A HA -0.107 4.213 4.320 -0.000 0.000 0.235 38 A C 0.686 178.302 177.584 0.052 0.000 1.035 38 A CA 0.311 52.376 52.037 0.046 0.000 0.755 38 A CB -0.054 18.968 19.000 0.037 0.000 0.954 38 A HN 1.018 nan 8.150 nan 0.000 0.511 39 N N 0.173 118.913 118.700 0.067 0.000 2.732 39 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 39 N C 0.644 176.212 175.510 0.097 0.000 1.097 39 N CA 1.755 54.853 53.050 0.080 0.000 0.812 39 N CB -0.394 38.108 38.487 0.025 0.000 1.148 39 N HN 0.842 nan 8.380 nan 0.000 0.572 40 Q N -0.290 119.568 119.800 0.096 0.000 2.245 40 Q HA 0.209 4.549 4.340 -0.000 0.000 0.172 40 Q C 0.712 176.765 176.000 0.089 0.000 0.604 40 Q CA 0.678 56.535 55.803 0.089 0.000 0.812 40 Q CB 0.723 29.501 28.738 0.067 0.000 1.149 40 Q HN 0.562 nan 8.270 nan 0.000 0.467 41 K N -0.250 120.194 120.400 0.072 0.000 2.439 41 K HA 0.757 5.077 4.320 -0.000 0.000 0.260 41 K C -1.176 175.455 176.600 0.051 0.000 1.032 41 K CA -0.729 55.596 56.287 0.064 0.000 0.882 41 K CB 2.574 35.106 32.500 0.053 0.000 1.420 41 K HN 0.160 nan 8.250 nan 0.000 0.455 42 I N 0.737 121.328 120.570 0.034 0.000 2.842 42 I HA 0.371 4.541 4.170 -0.000 0.000 0.297 42 I C -1.990 174.106 176.117 -0.035 0.000 1.380 42 I CA -0.942 60.369 61.300 0.019 0.000 1.018 42 I CB 2.435 40.460 38.000 0.042 0.000 1.311 42 I HN 0.484 nan 8.210 nan 0.000 0.439 43 V N 6.377 126.247 119.914 -0.074 0.000 2.525 43 V HA 0.929 5.049 4.120 -0.000 0.000 0.299 43 V C -0.171 175.890 176.094 -0.056 0.000 1.034 43 V CA -0.168 62.033 62.300 -0.166 0.000 0.863 43 V CB 1.152 32.784 31.823 -0.319 0.000 0.999 43 V HN 0.878 nan 8.190 nan 0.000 0.423 44 A N 4.478 127.317 122.820 0.032 0.000 2.552 44 A HA 1.084 5.404 4.320 -0.000 0.000 0.288 44 A C -1.567 176.092 177.584 0.124 0.000 1.193 44 A CA -0.650 51.420 52.037 0.055 0.000 0.713 44 A CB 2.292 21.314 19.000 0.035 0.000 1.305 44 A HN 1.560 nan 8.150 nan 0.000 0.424 45 Y N -1.290 118.949 120.300 -0.103 0.000 2.592 45 Y HA 0.778 5.328 4.550 -0.000 0.000 0.334 45 Y C -1.046 174.714 175.900 -0.234 0.000 1.136 45 Y CA -0.961 56.966 58.100 -0.289 0.000 1.042 45 Y CB 1.437 39.774 38.460 -0.206 0.000 1.325 45 Y HN 0.733 nan 8.280 nan 0.000 0.457 46 K N 2.767 123.031 120.400 -0.226 0.000 2.426 46 K HA 0.439 4.759 4.320 -0.000 0.000 0.254 46 K C -1.480 175.088 176.600 -0.053 0.000 0.936 46 K CA -0.779 55.425 56.287 -0.138 0.000 0.801 46 K CB 1.184 33.635 32.500 -0.082 0.000 1.139 46 K HN 0.877 nan 8.250 nan 0.000 0.424 47 N N 3.313 122.031 118.700 0.031 0.000 2.530 47 N HA 0.233 4.973 4.740 -0.000 0.000 0.273 47 N C -0.486 175.000 175.510 -0.040 0.000 1.173 47 N CA -0.147 52.924 53.050 0.035 0.000 0.967 47 N CB 0.621 39.164 38.487 0.094 0.000 1.109 47 N HN 0.440 nan 8.380 nan 0.000 0.453 48 I N 0.870 121.408 120.570 -0.054 0.000 2.339 48 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 48 I C 0.768 176.938 176.117 0.089 0.000 0.994 48 I CA -0.348 60.940 61.300 -0.020 0.000 1.191 48 I CB 0.709 38.653 38.000 -0.093 0.000 1.343 48 I HN 0.297 nan 8.210 nan 0.000 0.458 49 T N 4.409 119.079 114.554 0.192 0.000 2.906 49 T HA 0.365 4.715 4.350 -0.000 0.000 0.295 49 T C 0.579 175.376 174.700 0.161 0.000 1.061 49 T CA -0.401 61.790 62.100 0.151 0.000 1.000 49 T CB 1.013 69.966 68.868 0.141 0.000 1.103 49 T HN 0.351 nan 8.240 nan 0.000 0.486 50 F N 3.379 123.273 119.950 -0.095 0.000 2.333 50 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 50 F C 1.628 177.486 175.800 0.097 0.000 1.083 50 F CA 1.006 58.891 58.000 -0.191 0.000 1.395 50 F CB -0.039 38.861 39.000 -0.166 0.000 1.056 50 F HN 0.579 nan 8.300 nan 0.000 0.529 51 N N 1.691 120.473 118.700 0.138 0.000 2.542 51 N HA -0.023 4.717 4.740 -0.000 0.000 0.234 51 N C -1.019 174.564 175.510 0.121 0.000 1.257 51 N CA 0.222 53.334 53.050 0.104 0.000 0.883 51 N CB -0.500 38.067 38.487 0.133 0.000 1.197 51 N HN 0.397 nan 8.380 nan 0.000 0.488 52 E N -1.021 119.285 120.200 0.175 0.000 2.199 52 E HA 0.058 4.408 4.350 -0.000 0.000 0.269 52 E C -0.134 176.493 176.600 0.044 0.000 0.899 52 E CA -0.592 55.904 56.400 0.160 0.000 0.772 52 E CB 1.540 31.357 29.700 0.196 0.000 1.155 52 E HN 0.112 nan 8.360 nan 0.000 0.408 53 D N 1.721 122.125 120.400 0.007 0.000 2.178 53 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 53 D C 1.587 177.810 176.300 -0.129 0.000 0.980 53 D CA 0.693 54.672 54.000 -0.034 0.000 0.842 53 D CB 0.222 41.033 40.800 0.019 0.000 0.948 53 D HN 0.261 nan 8.370 nan 0.000 0.472 54 V N -0.500 119.256 119.914 -0.264 0.000 2.720 54 V HA -0.188 3.932 4.120 -0.000 0.000 0.256 54 V C 1.672 177.533 176.094 -0.389 0.000 1.082 54 V CA 1.385 63.447 62.300 -0.397 0.000 1.101 54 V CB -0.625 30.832 31.823 -0.610 0.000 0.693 54 V HN 0.234 nan 8.190 nan 0.000 0.479 55 F N -0.063 119.792 119.950 -0.159 0.000 2.456 55 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 55 F C 2.305 178.027 175.800 -0.130 0.000 1.104 55 F CA 0.957 58.861 58.000 -0.160 0.000 1.435 55 F CB -0.350 38.471 39.000 -0.298 0.000 1.078 55 F HN 0.213 nan 8.300 nan 0.000 0.546 56 N N 0.310 119.020 118.700 0.016 0.000 2.205 56 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 56 N C 1.805 177.346 175.510 0.052 0.000 1.015 56 N CA 1.524 54.592 53.050 0.031 0.000 0.862 56 N CB -0.401 38.090 38.487 0.007 0.000 0.986 56 N HN 0.325 nan 8.380 nan 0.000 0.429 57 G N -1.999 106.808 108.800 0.012 0.000 3.863 57 G HA2 0.009 3.969 3.960 -0.000 0.000 0.290 57 G HA3 0.009 3.969 3.960 -0.000 0.000 0.290 57 G C -0.242 174.619 174.900 -0.065 0.000 1.018 57 G CA -0.104 45.002 45.100 0.011 0.000 0.824 57 G HN 0.282 nan 8.290 nan 0.000 0.507 58 H N -0.209 118.708 119.070 -0.255 0.000 2.643 58 H HA 0.398 4.954 4.556 -0.000 0.000 0.229 58 H C -1.609 173.482 175.328 -0.395 0.000 1.410 58 H CA -0.471 55.123 56.048 -0.756 0.000 1.458 58 H CB -0.078 29.238 29.762 -0.744 0.000 1.792 58 H HN 0.070 nan 8.280 nan 0.000 0.563 59 F N 1.366 121.394 119.950 0.131 0.000 2.611 59 F HA 0.442 4.969 4.527 -0.000 0.000 0.324 59 F C -1.994 173.862 175.800 0.093 0.000 1.061 59 F CA -2.461 55.551 58.000 0.020 0.000 0.954 59 F CB 1.288 40.234 39.000 -0.090 0.000 1.301 59 F HN 0.228 nan 8.300 nan 0.000 0.482 60 P HA 0.099 nan 4.420 nan 0.000 0.261 60 P C -0.437 176.969 177.300 0.177 0.000 1.183 60 P CA 0.914 64.130 63.100 0.194 0.000 0.761 60 P CB 0.204 31.989 31.700 0.143 0.000 0.785 61 N N 0.045 118.848 118.700 0.173 0.000 2.900 61 N HA -0.233 4.507 4.740 -0.000 0.000 0.240 61 N C 0.057 175.643 175.510 0.127 0.000 0.953 61 N CA 1.593 54.717 53.050 0.123 0.000 0.950 61 N CB -1.174 37.359 38.487 0.078 0.000 1.102 61 N HN 0.327 nan 8.380 nan 0.000 0.593 62 K N -0.029 120.486 120.400 0.191 0.000 2.992 62 K HA 0.280 4.600 4.320 -0.000 0.000 0.178 62 K C -2.920 173.846 176.600 0.277 0.000 1.122 62 K CA -1.911 54.494 56.287 0.197 0.000 0.926 62 K CB 0.914 33.523 32.500 0.181 0.000 1.121 62 K HN -0.063 nan 8.250 nan 0.000 0.610 63 P HA 0.070 nan 4.420 nan 0.000 0.261 63 P C -0.584 176.927 177.300 0.353 0.000 1.203 63 P CA 0.289 63.565 63.100 0.294 0.000 0.767 63 P CB 0.458 32.165 31.700 0.012 0.000 0.785 64 I N 4.414 125.318 120.570 0.558 0.000 2.512 64 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 64 I C 0.125 176.552 176.117 0.517 0.000 1.069 64 I CA -1.131 60.477 61.300 0.513 0.000 1.056 64 I CB 1.611 39.869 38.000 0.429 0.000 1.229 64 I HN 0.149 nan 8.210 nan 0.000 0.429 65 F N 8.885 129.023 119.950 0.313 0.000 2.578 65 F HA 0.241 4.768 4.527 -0.000 0.000 0.381 65 F C -1.889 173.787 175.800 -0.207 0.000 1.069 65 F CA -1.540 56.452 58.000 -0.013 0.000 1.231 65 F CB 0.408 39.460 39.000 0.088 0.000 1.086 65 F HN 0.229 nan 8.300 nan 0.000 0.564 66 P HA 0.034 nan 4.420 nan 0.000 0.264 66 P C 0.575 177.600 177.300 -0.459 0.000 1.183 66 P CA 0.556 63.133 63.100 -0.872 0.000 0.763 66 P CB 0.723 31.811 31.700 -1.020 0.000 0.807 67 G N 2.430 110.977 108.800 -0.421 0.000 2.418 67 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 67 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 67 G C 1.376 176.235 174.900 -0.069 0.000 1.158 67 G CA 1.056 45.827 45.100 -0.549 0.000 0.771 67 G HN 0.498 nan 8.290 nan 0.000 0.545 68 V N -1.114 118.725 119.914 -0.125 0.000 2.490 68 V HA -0.054 4.066 4.120 -0.000 0.000 0.250 68 V C 2.538 178.605 176.094 -0.045 0.000 1.061 68 V CA 1.358 63.642 62.300 -0.026 0.000 1.064 68 V CB -0.508 31.251 31.823 -0.107 0.000 0.670 68 V HN 0.139 nan 8.190 nan 0.000 0.461 69 L N -0.339 120.777 121.223 -0.178 0.000 2.291 69 L HA 0.195 4.535 4.340 -0.000 0.000 0.214 69 L C 2.283 179.243 176.870 0.149 0.000 1.120 69 L CA 1.416 56.156 54.840 -0.167 0.000 0.799 69 L CB -0.635 41.051 42.059 -0.621 0.000 0.925 69 L HN 0.305 nan 8.230 nan 0.000 0.446 70 I N -2.031 118.703 120.570 0.273 0.000 2.286 70 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 70 I C 2.242 178.537 176.117 0.297 0.000 1.104 70 I CA 0.581 62.160 61.300 0.465 0.000 1.397 70 I CB -0.163 38.145 38.000 0.514 0.000 1.072 70 I HN -0.017 nan 8.210 nan 0.000 0.417 71 V N 0.837 120.900 119.914 0.249 0.000 2.343 71 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 71 V C 2.524 178.724 176.094 0.177 0.000 1.051 71 V CA 2.078 64.493 62.300 0.191 0.000 1.036 71 V CB -0.595 31.331 31.823 0.172 0.000 0.654 71 V HN 0.411 nan 8.190 nan 0.000 0.451 72 E N 1.138 121.429 120.200 0.152 0.000 2.085 72 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 72 E C 2.195 178.780 176.600 -0.026 0.000 0.994 72 E CA 1.764 58.258 56.400 0.158 0.000 0.801 72 E CB -0.878 28.877 29.700 0.091 0.000 0.743 72 E HN 0.472 nan 8.360 nan 0.000 0.453 73 G N 0.021 108.761 108.800 -0.101 0.000 2.422 73 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 73 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 73 G C 1.621 175.900 174.900 -1.035 0.000 1.146 73 G CA 1.031 45.839 45.100 -0.486 0.000 0.769 73 G HN 0.268 nan 8.290 nan 0.000 0.547 74 M N 0.715 119.907 119.600 -0.680 0.000 2.132 74 M HA 0.060 4.540 4.480 -0.000 0.000 0.263 74 M C 3.049 179.195 176.300 -0.257 0.000 1.065 74 M CA 1.284 56.315 55.300 -0.448 0.000 1.122 74 M CB -0.170 32.370 32.600 -0.100 0.000 1.365 74 M HN 0.294 nan 8.290 nan 0.000 0.411 75 A N 0.038 122.759 122.820 -0.166 0.000 1.933 75 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 75 A C 1.987 179.426 177.584 -0.242 0.000 1.175 75 A CA 1.586 53.496 52.037 -0.212 0.000 0.628 75 A CB -0.661 18.142 19.000 -0.328 0.000 0.814 75 A HN 0.562 nan 8.150 nan 0.000 0.444 76 Q N -0.469 119.162 119.800 -0.282 0.000 2.167 76 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 76 Q C 2.411 178.300 176.000 -0.185 0.000 0.970 76 Q CA 1.503 57.122 55.803 -0.306 0.000 0.855 76 Q CB -0.120 28.351 28.738 -0.445 0.000 0.911 76 Q HN 0.661 nan 8.270 nan 0.000 0.438 77 S N 0.285 115.858 115.700 -0.212 0.000 2.356 77 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 77 S C 1.937 176.512 174.600 -0.040 0.000 1.032 77 S CA 1.187 59.323 58.200 -0.108 0.000 1.005 77 S CB -0.515 62.623 63.200 -0.102 0.000 0.867 77 S HN 0.629 nan 8.310 nan 0.000 0.449 78 G N 0.983 109.737 108.800 -0.077 0.000 2.422 78 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.218 78 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.218 78 G C 1.381 176.208 174.900 -0.121 0.000 1.140 78 G CA 0.845 45.909 45.100 -0.059 0.000 0.775 78 G HN 0.559 nan 8.290 nan 0.000 0.545 79 G N 0.170 108.897 108.800 -0.122 0.000 2.422 79 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 79 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 79 G C 1.537 176.369 174.900 -0.113 0.000 1.140 79 G CA 0.681 45.697 45.100 -0.140 0.000 0.775 79 G HN 0.359 nan 8.290 nan 0.000 0.545 80 F N 0.693 120.533 119.950 -0.184 0.000 2.206 80 F HA 0.114 4.641 4.527 -0.000 0.000 0.298 80 F C 2.220 177.907 175.800 -0.188 0.000 1.090 80 F CA 0.856 58.756 58.000 -0.166 0.000 1.323 80 F CB -0.062 38.832 39.000 -0.177 0.000 1.028 80 F HN 0.107 nan 8.300 nan 0.000 0.492 81 L N 0.743 121.971 121.223 0.008 0.000 2.046 81 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 81 L C 2.357 178.953 176.870 -0.457 0.000 1.077 81 L CA 2.128 56.900 54.840 -0.112 0.000 0.747 81 L CB -1.392 40.635 42.059 -0.053 0.000 0.896 81 L HN 0.112 nan 8.230 nan 0.000 0.432 82 A N -0.913 121.465 122.820 -0.736 0.000 1.873 82 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 82 A C 2.283 179.268 177.584 -1.000 0.000 1.186 82 A CA 1.752 52.824 52.037 -1.608 0.000 0.616 82 A CB -1.205 16.687 19.000 -1.847 0.000 0.823 82 A HN 0.547 nan 8.150 nan 0.000 0.442 83 F N 1.981 121.557 119.950 -0.623 0.000 2.102 83 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 83 F C 2.760 178.389 175.800 -0.286 0.000 1.105 83 F CA 2.577 60.382 58.000 -0.325 0.000 1.239 83 F CB -0.574 38.264 39.000 -0.271 0.000 0.991 83 F HN 0.340 nan 8.300 nan 0.000 0.474 84 T N -2.837 111.544 114.554 -0.288 0.000 2.881 84 T HA -0.136 4.214 4.350 -0.000 0.000 0.270 84 T C 2.081 176.639 174.700 -0.237 0.000 1.068 84 T CA 1.431 63.390 62.100 -0.235 0.000 1.131 84 T CB -0.791 67.931 68.868 -0.243 0.000 0.871 84 T HN 0.246 nan 8.240 nan 0.000 0.479 85 S N 1.313 116.825 115.700 -0.313 0.000 2.406 85 S HA 0.192 4.662 4.470 -0.000 0.000 0.228 85 S C 1.851 176.305 174.600 -0.244 0.000 1.020 85 S CA 0.692 58.767 58.200 -0.208 0.000 0.965 85 S CB -0.384 62.721 63.200 -0.157 0.000 0.798 85 S HN 0.426 nan 8.310 nan 0.000 0.488 86 L N -0.618 120.329 121.223 -0.461 0.000 2.022 86 L HA 0.062 4.402 4.340 -0.000 0.000 0.204 86 L C 1.948 178.386 176.870 -0.720 0.000 1.076 86 L CA 0.927 55.349 54.840 -0.698 0.000 0.749 86 L CB -0.303 41.004 42.059 -1.253 0.000 0.903 86 L HN 0.408 nan 8.230 nan 0.000 0.439 87 W N 0.249 121.230 121.300 -0.531 0.000 3.127 87 W HA 0.410 5.070 4.660 -0.000 0.000 0.344 87 W C 0.996 177.345 176.519 -0.283 0.000 1.151 87 W CA 0.569 57.655 57.345 -0.430 0.000 1.765 87 W CB -0.679 28.426 29.460 -0.593 0.000 1.085 87 W HN 0.313 nan 8.180 nan 0.000 0.596 88 G N 1.740 110.492 108.800 -0.079 0.000 2.698 88 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.233 88 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.233 88 G C -0.823 174.183 174.900 0.176 0.000 1.352 88 G CA -0.555 44.584 45.100 0.065 0.000 0.879 88 G HN 0.083 nan 8.290 nan 0.000 0.567 89 F N 2.408 122.442 119.950 0.139 0.000 2.651 89 F HA 0.443 4.970 4.527 -0.000 0.000 0.347 89 F C 0.522 176.444 175.800 0.204 0.000 1.284 89 F CA 0.093 58.206 58.000 0.188 0.000 1.175 89 F CB 0.201 39.345 39.000 0.239 0.000 1.542 89 F HN 0.346 nan 8.300 nan 0.000 0.661 90 D N 6.500 126.940 120.400 0.066 0.000 2.432 90 D HA 0.263 4.903 4.640 -0.000 0.000 0.265 90 D C -2.011 174.220 176.300 -0.114 0.000 1.160 90 D CA -2.196 51.826 54.000 0.036 0.000 0.911 90 D CB 1.532 42.395 40.800 0.105 0.000 1.052 90 D HN 0.173 nan 8.370 nan 0.000 0.508 91 P HA -0.139 nan 4.420 nan 0.000 0.216 91 P C 1.152 178.316 177.300 -0.226 0.000 1.150 91 P CA 0.905 63.796 63.100 -0.349 0.000 0.843 91 P CB 0.640 32.191 31.700 -0.248 0.000 0.787 92 E N -0.376 119.744 120.200 -0.134 0.000 2.038 92 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 92 E C 1.890 178.398 176.600 -0.153 0.000 1.000 92 E CA 1.206 57.538 56.400 -0.114 0.000 0.803 92 E CB -0.927 28.731 29.700 -0.070 0.000 0.750 92 E HN 0.145 nan 8.360 nan 0.000 0.448 93 I N 0.085 120.561 120.570 -0.157 0.000 2.226 93 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 93 I C 2.292 178.256 176.117 -0.254 0.000 1.100 93 I CA 1.028 62.178 61.300 -0.251 0.000 1.374 93 I CB -0.352 37.410 38.000 -0.395 0.000 1.057 93 I HN 0.165 nan 8.210 nan 0.000 0.413 94 A N 1.689 124.349 122.820 -0.267 0.000 1.972 94 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 94 A C 2.269 179.594 177.584 -0.432 0.000 1.169 94 A CA 1.763 53.400 52.037 -0.667 0.000 0.635 94 A CB -0.605 17.522 19.000 -1.455 0.000 0.810 94 A HN 0.567 nan 8.150 nan 0.000 0.446 95 K N -0.060 120.155 120.400 -0.309 0.000 2.360 95 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 95 K C 1.040 177.534 176.600 -0.177 0.000 1.046 95 K CA 1.804 57.958 56.287 -0.221 0.000 0.940 95 K CB -0.623 31.778 32.500 -0.165 0.000 0.748 95 K HN 0.455 nan 8.250 nan 0.000 0.465 96 T N -2.426 112.023 114.554 -0.174 0.000 3.092 96 T HA 0.292 4.642 4.350 -0.000 0.000 0.258 96 T C -0.027 174.602 174.700 -0.118 0.000 1.031 96 T CA -0.680 61.342 62.100 -0.130 0.000 0.925 96 T CB 0.261 69.063 68.868 -0.109 0.000 1.036 96 T HN -0.038 nan 8.240 nan 0.000 0.544 97 K N 2.053 122.368 120.400 -0.142 0.000 2.118 97 K HA 0.671 4.991 4.320 -0.000 0.000 0.254 97 K C 0.027 176.554 176.600 -0.121 0.000 0.961 97 K CA -1.007 55.226 56.287 -0.090 0.000 0.876 97 K CB 1.098 33.576 32.500 -0.036 0.000 1.077 97 K HN 0.287 nan 8.250 nan 0.000 0.440 98 I N -2.050 118.456 120.570 -0.107 0.000 3.322 98 I HA 0.628 4.798 4.170 -0.000 0.000 0.313 98 I C -1.033 174.974 176.117 -0.183 0.000 1.129 98 I CA -1.137 60.033 61.300 -0.218 0.000 0.963 98 I CB 1.577 39.377 38.000 -0.332 0.000 1.273 98 I HN 0.221 nan 8.210 nan 0.000 0.473 99 V N 2.451 122.199 119.914 -0.276 0.000 2.524 99 V HA 0.422 4.542 4.120 -0.000 0.000 0.297 99 V C -1.198 174.786 176.094 -0.183 0.000 1.035 99 V CA -0.377 61.841 62.300 -0.138 0.000 0.867 99 V CB 1.393 33.199 31.823 -0.030 0.000 1.004 99 V HN 0.628 nan 8.190 nan 0.000 0.426 100 Y N 3.344 123.654 120.300 0.017 0.000 2.361 100 Y HA 0.590 5.140 4.550 -0.000 0.000 0.332 100 Y C 0.008 175.944 175.900 0.059 0.000 1.101 100 Y CA -0.618 57.518 58.100 0.061 0.000 1.137 100 Y CB 1.415 39.915 38.460 0.067 0.000 1.207 100 Y HN 0.531 nan 8.280 nan 0.000 0.463 101 F N 2.755 122.830 119.950 0.209 0.000 2.399 101 F HA 0.197 4.724 4.527 -0.000 0.000 0.342 101 F C 0.897 176.773 175.800 0.128 0.000 1.106 101 F CA 0.267 58.349 58.000 0.137 0.000 1.196 101 F CB 0.919 39.978 39.000 0.099 0.000 1.163 101 F HN 0.593 nan 8.300 nan 0.000 0.547 102 M N 0.809 120.599 119.600 0.316 0.000 2.999 102 M HA 0.126 4.606 4.480 -0.000 0.000 0.246 102 M C 0.098 176.517 176.300 0.198 0.000 1.478 102 M CA 0.556 55.977 55.300 0.202 0.000 1.243 102 M CB 0.544 33.224 32.600 0.132 0.000 1.213 102 M HN 0.656 nan 8.290 nan 0.000 0.564 103 T N -1.193 113.502 114.554 0.235 0.000 2.816 103 T HA 0.741 5.091 4.350 -0.000 0.000 0.299 103 T C -0.909 173.930 174.700 0.232 0.000 1.230 103 T CA -0.807 61.401 62.100 0.179 0.000 1.007 103 T CB 2.340 71.274 68.868 0.110 0.000 1.289 103 T HN 0.107 nan 8.240 nan 0.000 0.508 104 I N 0.978 121.632 120.570 0.140 0.000 2.610 104 I HA 0.503 4.673 4.170 -0.000 0.000 0.289 104 I C -1.606 174.551 176.117 0.067 0.000 1.163 104 I CA -0.630 60.746 61.300 0.127 0.000 1.044 104 I CB 2.298 40.334 38.000 0.060 0.000 1.251 104 I HN 0.754 nan 8.210 nan 0.000 0.424 105 D N 4.318 124.753 120.400 0.058 0.000 2.559 105 D HA 0.403 5.043 4.640 -0.000 0.000 0.250 105 D C -0.862 175.445 176.300 0.012 0.000 1.135 105 D CA -0.710 53.309 54.000 0.031 0.000 0.955 105 D CB 1.291 42.110 40.800 0.032 0.000 1.442 105 D HN 0.320 nan 8.370 nan 0.000 0.471 106 K N -0.389 120.011 120.400 0.000 0.000 3.100 106 K HA -0.159 4.161 4.320 -0.000 0.000 0.261 106 K C -0.174 176.393 176.600 -0.055 0.000 0.920 106 K CA 0.218 56.494 56.287 -0.018 0.000 0.683 106 K CB -1.736 30.760 32.500 -0.007 0.000 1.349 106 K HN 0.315 nan 8.250 nan 0.000 0.473 107 V N -1.486 118.376 119.914 -0.086 0.000 2.509 107 V HA 0.515 4.635 4.120 -0.000 0.000 0.284 107 V C 0.061 175.978 176.094 -0.295 0.000 1.047 107 V CA -0.403 61.770 62.300 -0.212 0.000 0.952 107 V CB 1.696 33.370 31.823 -0.249 0.000 0.988 107 V HN 0.314 nan 8.190 nan 0.000 0.469 108 K N 4.511 124.674 120.400 -0.395 0.000 2.482 108 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 108 K C -1.814 174.533 176.600 -0.422 0.000 0.936 108 K CA -0.674 55.437 56.287 -0.294 0.000 0.791 108 K CB 1.863 34.297 32.500 -0.111 0.000 1.213 108 K HN 0.707 nan 8.250 nan 0.000 0.428 109 F N 3.465 123.450 119.950 0.058 0.000 2.411 109 F HA 0.445 4.972 4.527 -0.000 0.000 0.352 109 F C 1.264 177.100 175.800 0.061 0.000 1.123 109 F CA -0.604 57.438 58.000 0.069 0.000 1.044 109 F CB 1.654 40.702 39.000 0.080 0.000 1.135 109 F HN 0.503 nan 8.300 nan 0.000 0.461 110 R N 2.279 122.899 120.500 0.199 0.000 2.167 110 R HA 0.420 4.760 4.340 -0.000 0.000 0.201 110 R C -0.251 176.126 176.300 0.128 0.000 1.024 110 R CA 0.469 56.647 56.100 0.130 0.000 1.053 110 R CB 0.641 30.988 30.300 0.078 0.000 0.987 110 R HN 0.474 nan 8.270 nan 0.000 0.493 111 I N 2.354 123.012 120.570 0.147 0.000 2.619 111 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 111 I C -2.449 173.757 176.117 0.149 0.000 1.100 111 I CA -2.620 58.754 61.300 0.122 0.000 1.043 111 I CB 2.699 40.753 38.000 0.089 0.000 1.239 111 I HN -0.130 nan 8.210 nan 0.000 0.420 112 P HA 0.151 nan 4.420 nan 0.000 0.271 112 P C -0.696 176.698 177.300 0.155 0.000 1.216 112 P CA -0.143 63.048 63.100 0.152 0.000 0.776 112 P CB 1.362 33.147 31.700 0.142 0.000 0.881 113 V N 3.565 123.597 119.914 0.196 0.000 2.481 113 V HA 0.445 4.565 4.120 -0.000 0.000 0.286 113 V C 0.967 177.197 176.094 0.228 0.000 1.042 113 V CA 0.096 62.506 62.300 0.184 0.000 0.928 113 V CB 1.233 33.177 31.823 0.201 0.000 0.986 113 V HN 0.890 nan 8.190 nan 0.000 0.462 114 T N 3.180 117.826 114.554 0.154 0.000 2.864 114 T HA 0.611 4.961 4.350 -0.000 0.000 0.289 114 T C -3.117 171.620 174.700 0.062 0.000 1.082 114 T CA -2.576 59.609 62.100 0.140 0.000 1.009 114 T CB 2.065 70.984 68.868 0.085 0.000 1.234 114 T HN 0.315 nan 8.240 nan 0.000 0.526 115 P HA 0.329 nan 4.420 nan 0.000 0.264 115 P C 1.026 178.315 177.300 -0.020 0.000 1.193 115 P CA 1.542 64.597 63.100 -0.076 0.000 0.763 115 P CB 0.218 31.817 31.700 -0.167 0.000 0.810 116 G N 1.988 110.788 108.800 -0.000 0.000 2.195 116 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.224 116 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.224 116 G C -0.164 174.728 174.900 -0.013 0.000 0.990 116 G CA -0.443 44.655 45.100 -0.004 0.000 0.639 116 G HN 0.478 nan 8.290 nan 0.000 0.514 117 D N 0.167 120.557 120.400 -0.016 0.000 2.256 117 D HA 0.483 5.123 4.640 -0.000 0.000 0.250 117 D C 0.615 176.878 176.300 -0.061 0.000 1.093 117 D CA -0.261 53.718 54.000 -0.035 0.000 0.882 117 D CB 1.060 41.844 40.800 -0.026 0.000 1.185 117 D HN 0.343 nan 8.370 nan 0.000 0.437 118 R N 2.892 123.346 120.500 -0.077 0.000 2.369 118 R HA 0.225 4.565 4.340 -0.000 0.000 0.310 118 R C -0.819 175.407 176.300 -0.122 0.000 1.141 118 R CA -0.775 55.264 56.100 -0.101 0.000 1.116 118 R CB -0.058 30.138 30.300 -0.174 0.000 1.135 118 R HN 0.195 nan 8.270 nan 0.000 0.529 119 L N 3.943 125.071 121.223 -0.159 0.000 2.407 119 L HA 0.175 4.515 4.340 -0.000 0.000 0.282 119 L C -0.258 176.409 176.870 -0.339 0.000 1.110 119 L CA 0.533 55.233 54.840 -0.233 0.000 0.863 119 L CB 0.757 42.626 42.059 -0.317 0.000 1.207 119 L HN 0.575 nan 8.230 nan 0.000 0.454 120 E N 4.482 124.575 120.200 -0.178 0.000 2.167 120 E HA 0.190 4.540 4.350 -0.000 0.000 0.284 120 E C -1.370 175.265 176.600 0.059 0.000 1.016 120 E CA -0.504 55.859 56.400 -0.062 0.000 0.817 120 E CB 0.528 30.282 29.700 0.090 0.000 1.080 120 E HN 0.585 nan 8.360 nan 0.000 0.397 121 Y N 3.232 123.654 120.300 0.204 0.000 2.327 121 Y HA 0.230 4.780 4.550 -0.000 0.000 0.336 121 Y C 0.209 176.229 175.900 0.200 0.000 1.035 121 Y CA -0.763 57.443 58.100 0.177 0.000 1.165 121 Y CB 1.002 39.511 38.460 0.082 0.000 1.181 121 Y HN 0.430 nan 8.280 nan 0.000 0.494 122 H N 5.043 124.229 119.070 0.194 0.000 2.762 122 H HA 0.322 4.878 4.556 -0.000 0.000 0.310 122 H C -1.045 174.343 175.328 0.101 0.000 1.004 122 H CA -0.716 55.404 56.048 0.119 0.000 1.267 122 H CB 1.267 31.079 29.762 0.084 0.000 1.437 122 H HN 0.369 nan 8.280 nan 0.000 0.498 123 L N 3.031 124.343 121.223 0.148 0.000 2.346 123 L HA 0.400 4.740 4.340 -0.000 0.000 0.274 123 L C 0.239 177.167 176.870 0.097 0.000 1.007 123 L CA -0.494 54.413 54.840 0.112 0.000 0.818 123 L CB 2.097 44.201 42.059 0.075 0.000 1.284 123 L HN 0.639 nan 8.230 nan 0.000 0.424 124 E N 1.378 121.637 120.200 0.098 0.000 2.288 124 E HA 0.439 4.789 4.350 -0.000 0.000 0.268 124 E C -1.109 175.556 176.600 0.108 0.000 0.885 124 E CA -0.867 55.590 56.400 0.095 0.000 0.767 124 E CB 3.120 32.871 29.700 0.085 0.000 1.220 124 E HN 0.184 nan 8.360 nan 0.000 0.427 125 V N 3.958 123.946 119.914 0.123 0.000 2.372 125 V HA -0.010 4.110 4.120 -0.000 0.000 0.261 125 V C 0.719 176.876 176.094 0.106 0.000 1.055 125 V CA 0.055 62.447 62.300 0.154 0.000 0.930 125 V CB 0.443 32.386 31.823 0.200 0.000 1.031 125 V HN 0.644 nan 8.190 nan 0.000 0.479 126 L N 3.888 125.163 121.223 0.086 0.000 2.270 126 L HA 0.277 4.617 4.340 -0.000 0.000 0.210 126 L C 0.918 177.799 176.870 0.019 0.000 1.104 126 L CA 1.205 56.074 54.840 0.049 0.000 0.804 126 L CB -0.543 41.542 42.059 0.044 0.000 0.937 126 L HN 0.690 nan 8.230 nan 0.000 0.450 127 K N -1.185 119.223 120.400 0.013 0.000 2.636 127 K HA 0.334 4.654 4.320 -0.000 0.000 0.268 127 K C -1.700 174.824 176.600 -0.125 0.000 0.958 127 K CA -0.624 55.618 56.287 -0.074 0.000 0.875 127 K CB 0.967 33.417 32.500 -0.083 0.000 1.382 127 K HN 0.206 nan 8.250 nan 0.000 0.405 128 H N 0.655 119.484 119.070 -0.403 0.000 3.029 128 H HA 0.647 5.203 4.556 -0.000 0.000 0.358 128 H C -1.760 173.190 175.328 -0.631 0.000 1.129 128 H CA -0.957 54.630 56.048 -0.769 0.000 1.230 128 H CB 1.887 30.681 29.762 -1.613 0.000 1.827 128 H HN 0.353 nan 8.280 nan 0.000 0.530 129 K N 3.555 123.629 120.400 -0.543 0.000 2.656 129 K HA 0.503 4.823 4.320 -0.000 0.000 0.241 129 K C 0.821 177.293 176.600 -0.214 0.000 0.967 129 K CA 0.413 56.479 56.287 -0.367 0.000 0.946 129 K CB 0.880 33.233 32.500 -0.244 0.000 1.164 129 K HN 1.181 nan 8.250 nan 0.000 0.459 130 G N 3.811 112.520 108.800 -0.153 0.000 2.602 130 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.310 130 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.310 130 G C 0.672 175.633 174.900 0.101 0.000 1.183 130 G CA 0.529 45.610 45.100 -0.031 0.000 0.979 130 G HN 0.495 nan 8.290 nan 0.000 0.545 131 M N 0.804 120.485 119.600 0.136 0.000 2.556 131 M HA 0.348 4.828 4.480 -0.000 0.000 0.245 131 M C 1.228 177.739 176.300 0.352 0.000 1.128 131 M CA 0.630 56.094 55.300 0.274 0.000 1.069 131 M CB -0.320 32.404 32.600 0.207 0.000 1.469 131 M HN 0.338 nan 8.290 nan 0.000 0.494 132 I N 0.344 121.014 120.570 0.167 0.000 2.297 132 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 132 I C -1.145 174.998 176.117 0.043 0.000 1.033 132 I CA -0.416 60.970 61.300 0.143 0.000 1.253 132 I CB 0.376 38.399 38.000 0.038 0.000 1.396 132 I HN 0.081 nan 8.210 nan 0.000 0.476 133 W N 5.182 126.500 121.300 0.029 0.000 2.529 133 W HA 0.482 5.142 4.660 -0.000 0.000 0.321 133 W C 0.020 176.551 176.519 0.021 0.000 1.047 133 W CA -0.602 56.766 57.345 0.037 0.000 1.216 133 W CB 1.092 30.554 29.460 0.003 0.000 1.357 133 W HN 0.372 nan 8.180 nan 0.000 0.489 134 Q N 3.451 123.354 119.800 0.173 0.000 2.357 134 Q HA 0.557 4.897 4.340 -0.000 0.000 0.266 134 Q C -0.921 175.156 176.000 0.128 0.000 1.021 134 Q CA -0.506 55.367 55.803 0.117 0.000 0.784 134 Q CB 1.212 29.983 28.738 0.055 0.000 1.243 134 Q HN 0.497 nan 8.270 nan 0.000 0.465 135 V N 0.418 120.406 119.914 0.122 0.000 3.019 135 V HA 1.070 5.190 4.120 -0.000 0.000 0.317 135 V C -0.132 176.012 176.094 0.084 0.000 1.094 135 V CA -0.341 62.025 62.300 0.110 0.000 1.000 135 V CB 1.783 33.670 31.823 0.108 0.000 1.060 135 V HN 0.721 nan 8.190 nan 0.000 0.443 136 G N -0.835 108.012 108.800 0.079 0.000 2.718 136 G HA2 0.895 4.855 3.960 -0.000 0.000 0.295 136 G HA3 0.895 4.855 3.960 -0.000 0.000 0.295 136 G C -0.463 174.483 174.900 0.076 0.000 1.421 136 G CA 0.002 45.143 45.100 0.068 0.000 0.902 136 G HN 1.735 nan 8.290 nan 0.000 0.501 137 G N -0.928 107.915 108.800 0.073 0.000 2.441 137 G HA2 0.789 4.749 3.960 -0.000 0.000 0.225 137 G HA3 0.789 4.749 3.960 -0.000 0.000 0.225 137 G C -0.525 174.423 174.900 0.079 0.000 1.200 137 G CA 0.986 46.142 45.100 0.092 0.000 0.947 137 G HN 1.843 nan 8.290 nan 0.000 0.484 138 T N -2.467 112.152 114.554 0.109 0.000 2.864 138 T HA 0.843 5.193 4.350 -0.000 0.000 0.299 138 T C -0.455 174.328 174.700 0.139 0.000 1.166 138 T CA 0.249 62.394 62.100 0.076 0.000 1.007 138 T CB 1.659 70.526 68.868 -0.003 0.000 1.219 138 T HN 2.094 nan 8.240 nan 0.000 0.506 139 A N 1.240 124.140 122.820 0.135 0.000 2.305 139 A HA 0.762 5.082 4.320 -0.000 0.000 0.322 139 A C -0.327 177.295 177.584 0.062 0.000 1.187 139 A CA -0.704 51.443 52.037 0.184 0.000 0.825 139 A CB 0.884 20.032 19.000 0.247 0.000 1.164 139 A HN 0.815 nan 8.150 nan 0.000 0.498 140 Q N 0.488 120.298 119.800 0.016 0.000 2.397 140 Q HA 0.636 4.976 4.340 -0.000 0.000 0.275 140 Q C -1.597 174.382 176.000 -0.035 0.000 1.090 140 Q CA -0.763 55.014 55.803 -0.042 0.000 0.809 140 Q CB 2.946 31.595 28.738 -0.149 0.000 1.362 140 Q HN 0.499 nan 8.270 nan 0.000 0.431 141 V N 2.222 122.118 119.914 -0.030 0.000 2.525 141 V HA 0.179 4.299 4.120 -0.000 0.000 0.299 141 V C -0.500 175.574 176.094 -0.033 0.000 1.034 141 V CA -0.519 61.760 62.300 -0.034 0.000 0.863 141 V CB 1.655 33.470 31.823 -0.014 0.000 0.999 141 V HN 0.938 nan 8.190 nan 0.000 0.423 142 D N 4.275 124.648 120.400 -0.045 0.000 2.699 142 D HA -0.169 4.471 4.640 -0.000 0.000 0.239 142 D C 1.323 177.603 176.300 -0.033 0.000 1.136 142 D CA 2.036 56.013 54.000 -0.039 0.000 0.668 142 D CB -1.042 39.741 40.800 -0.028 0.000 1.060 142 D HN 1.560 nan 8.370 nan 0.000 0.429 143 G N -0.312 108.464 108.800 -0.040 0.000 2.220 143 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.269 143 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.269 143 G C 0.433 175.304 174.900 -0.050 0.000 0.977 143 G CA 1.001 46.075 45.100 -0.042 0.000 0.634 143 G HN 0.626 nan 8.290 nan 0.000 0.539 144 K N -0.015 120.361 120.400 -0.039 0.000 2.123 144 K HA 0.592 4.912 4.320 -0.000 0.000 0.259 144 K C 0.089 176.669 176.600 -0.032 0.000 0.960 144 K CA -0.907 55.362 56.287 -0.030 0.000 0.872 144 K CB 2.631 35.125 32.500 -0.010 0.000 1.079 144 K HN -0.021 nan 8.250 nan 0.000 0.440 145 V N 3.843 123.740 119.914 -0.029 0.000 2.415 145 V HA -0.039 4.081 4.120 -0.000 0.000 0.267 145 V C 1.160 177.267 176.094 0.022 0.000 1.042 145 V CA 0.075 62.364 62.300 -0.019 0.000 1.000 145 V CB 0.700 32.509 31.823 -0.024 0.000 1.015 145 V HN 0.736 nan 8.190 nan 0.000 0.478 146 V N 2.506 122.448 119.914 0.048 0.000 3.471 146 V HA 0.697 4.817 4.120 -0.000 0.000 0.258 146 V C 0.658 176.837 176.094 0.141 0.000 1.192 146 V CA 0.783 63.142 62.300 0.100 0.000 1.116 146 V CB -0.024 31.870 31.823 0.118 0.000 0.792 146 V HN 0.873 nan 8.190 nan 0.000 0.459 147 A N 0.020 122.895 122.820 0.092 0.000 2.594 147 A HA 0.760 5.080 4.320 -0.000 0.000 0.296 147 A C -1.099 176.471 177.584 -0.024 0.000 1.061 147 A CA -0.709 51.347 52.037 0.032 0.000 0.689 147 A CB 1.311 20.387 19.000 0.126 0.000 1.280 147 A HN 0.450 nan 8.150 nan 0.000 0.406 148 E N 0.231 120.363 120.200 -0.113 0.000 2.266 148 E HA 0.750 5.100 4.350 -0.000 0.000 0.268 148 E C -0.539 175.996 176.600 -0.108 0.000 0.879 148 E CA -0.897 55.459 56.400 -0.073 0.000 0.762 148 E CB 2.436 32.099 29.700 -0.061 0.000 1.199 148 E HN 1.308 nan 8.360 nan 0.000 0.422 149 A N 2.266 125.063 122.820 -0.037 0.000 2.605 149 A HA 0.508 4.828 4.320 -0.000 0.000 0.294 149 A C -1.577 176.023 177.584 0.026 0.000 1.062 149 A CA -0.725 51.298 52.037 -0.023 0.000 0.682 149 A CB 1.944 20.936 19.000 -0.013 0.000 1.278 149 A HN 0.653 nan 8.150 nan 0.000 0.410 150 E N 0.625 120.848 120.200 0.039 0.000 2.248 150 E HA 0.696 5.046 4.350 -0.000 0.000 0.267 150 E C -1.612 175.047 176.600 0.098 0.000 0.877 150 E CA -0.668 55.768 56.400 0.061 0.000 0.759 150 E CB 1.584 31.311 29.700 0.045 0.000 1.182 150 E HN 1.068 nan 8.360 nan 0.000 0.418 151 L N 1.046 122.337 121.223 0.113 0.000 2.540 151 L HA 0.653 4.993 4.340 -0.000 0.000 0.256 151 L C -1.556 175.382 176.870 0.113 0.000 1.001 151 L CA -0.890 54.048 54.840 0.163 0.000 0.843 151 L CB 1.913 44.127 42.059 0.258 0.000 1.436 151 L HN 0.385 nan 8.230 nan 0.000 0.410 152 K N 1.567 122.044 120.400 0.128 0.000 2.450 152 K HA 0.902 5.222 4.320 -0.000 0.000 0.257 152 K C -1.349 175.289 176.600 0.063 0.000 0.953 152 K CA -0.362 55.983 56.287 0.097 0.000 0.844 152 K CB 1.735 34.294 32.500 0.099 0.000 1.103 152 K HN 1.045 nan 8.250 nan 0.000 0.429 153 A N 4.337 127.173 122.820 0.025 0.000 2.380 153 A HA 0.712 5.032 4.320 -0.000 0.000 0.315 153 A C -1.241 176.410 177.584 0.111 0.000 1.101 153 A CA -0.918 51.105 52.037 -0.023 0.000 0.771 153 A CB 1.488 20.364 19.000 -0.208 0.000 1.287 153 A HN 0.811 nan 8.150 nan 0.000 0.436 154 M N 2.315 121.998 119.600 0.138 0.000 2.321 154 M HA 0.629 5.109 4.480 -0.000 0.000 0.315 154 M C -1.366 175.057 176.300 0.205 0.000 1.052 154 M CA -1.029 54.388 55.300 0.195 0.000 0.936 154 M CB 1.267 33.974 32.600 0.179 0.000 1.639 154 M HN 0.749 nan 8.290 nan 0.000 0.433 155 I N 3.008 123.703 120.570 0.209 0.000 2.385 155 I HA 0.929 5.099 4.170 -0.000 0.000 0.294 155 I C -0.978 175.283 176.117 0.239 0.000 0.988 155 I CA -0.016 61.401 61.300 0.196 0.000 1.265 155 I CB 1.519 39.644 38.000 0.208 0.000 1.388 155 I HN 0.700 nan 8.210 nan 0.000 0.480 156 A N 3.938 126.889 122.820 0.218 0.000 2.515 156 A HA 0.732 5.052 4.320 -0.000 0.000 0.296 156 A C -1.016 176.652 177.584 0.141 0.000 1.094 156 A CA -0.687 51.478 52.037 0.214 0.000 0.718 156 A CB 1.233 20.410 19.000 0.295 0.000 1.307 156 A HN 0.785 nan 8.150 nan 0.000 0.408 157 E N 0.917 121.187 120.200 0.116 0.000 2.259 157 E HA 0.337 4.687 4.350 -0.000 0.000 0.281 157 E C -0.269 176.359 176.600 0.046 0.000 1.037 157 E CA -0.133 56.298 56.400 0.051 0.000 0.854 157 E CB 0.309 30.034 29.700 0.041 0.000 1.051 157 E HN 0.425 nan 8.360 nan 0.000 0.409 158 R N 3.961 124.465 120.500 0.007 0.000 2.513 158 R HA -0.001 4.339 4.340 -0.000 0.000 0.333 158 R C 0.094 176.404 176.300 0.017 0.000 0.925 158 R CA 0.531 56.635 56.100 0.007 0.000 1.072 158 R CB 0.164 30.445 30.300 -0.030 0.000 0.914 158 R HN 0.629 nan 8.270 nan 0.000 0.408 159 E N 0.000 120.224 120.200 0.039 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.418 56.400 0.029 0.000 0.976 159 E CB 0.000 29.723 29.700 0.038 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440