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 1z2m_1_A DATA FIRST_RESID 3 DATA SEQUENCE WDLTVKMLAG NEFQVSLSSS MSVSELKAQI TQKIGVHAFQ QRLAVHPSGV DATA SEQUENCE ALQDRVPLAS QGLGPGSTVL LVVDKSDEPL SILVRNNKGR SSTYEVRLTQ DATA SEQUENCE TVAHLKQQVS GLEGVQDDLF WLTFEGKPLE DQLPLGEYGL KPLSTVFMNL DATA SEQUENCE RL 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 3 W HA 0.000 nan 4.660 nan 0.000 0.303 3 W C 0.000 176.523 176.519 0.007 0.000 1.175 3 W CA 0.000 57.348 57.345 0.005 0.000 1.226 3 W CB 0.000 29.461 29.460 0.002 0.000 1.126 4 D N 1.660 122.233 120.400 0.287 0.000 2.373 4 D HA 0.521 5.169 4.640 0.013 0.000 0.227 4 D C -1.021 175.346 176.300 0.111 0.000 1.091 4 D CA -0.075 54.013 54.000 0.148 0.000 0.840 4 D CB 0.825 41.685 40.800 0.102 0.000 1.060 4 D HN 0.131 nan 8.370 nan 0.000 0.502 5 L N 2.499 123.774 121.223 0.086 0.000 2.365 5 L HA 0.489 4.837 4.340 0.013 0.000 0.273 5 L C -0.327 176.531 176.870 -0.020 0.000 1.000 5 L CA -0.367 54.498 54.840 0.042 0.000 0.819 5 L CB 2.173 44.268 42.059 0.059 0.000 1.284 5 L HN 0.206 nan 8.230 nan 0.000 0.418 6 T N 3.627 118.151 114.554 -0.050 0.000 2.771 6 T HA 0.503 4.861 4.350 0.013 0.000 0.291 6 T C -0.510 174.067 174.700 -0.206 0.000 0.954 6 T CA -0.307 61.724 62.100 -0.116 0.000 1.045 6 T CB 0.993 69.817 68.868 -0.072 0.000 0.917 6 T HN 0.306 nan 8.240 nan 0.000 0.484 7 V N 4.849 124.511 119.914 -0.420 0.000 2.328 7 V HA 0.383 4.511 4.120 0.013 0.000 0.278 7 V C 0.286 176.093 176.094 -0.478 0.000 1.021 7 V CA -0.798 61.181 62.300 -0.535 0.000 0.838 7 V CB 1.062 32.294 31.823 -0.985 0.000 0.999 7 V HN 0.711 nan 8.190 nan 0.000 0.447 8 K N 6.086 126.323 120.400 -0.273 0.000 2.213 8 K HA 0.641 4.969 4.320 0.013 0.000 0.270 8 K C -0.646 175.870 176.600 -0.140 0.000 1.002 8 K CA -0.550 55.618 56.287 -0.198 0.000 0.868 8 K CB 1.030 33.407 32.500 -0.205 0.000 1.093 8 K HN 0.612 nan 8.250 nan 0.000 0.454 9 M N 4.764 124.318 119.600 -0.077 0.000 2.423 9 M HA 0.164 4.652 4.480 0.013 0.000 0.335 9 M C 0.520 176.800 176.300 -0.033 0.000 1.177 9 M CA -0.736 54.548 55.300 -0.027 0.000 1.038 9 M CB 1.403 34.026 32.600 0.038 0.000 1.641 9 M HN 0.563 nan 8.290 nan 0.000 0.455 10 L N 1.658 122.864 121.223 -0.027 0.000 2.240 10 L HA 0.062 4.410 4.340 0.013 0.000 0.211 10 L C 2.145 179.009 176.870 -0.011 0.000 1.106 10 L CA 1.456 56.281 54.840 -0.026 0.000 0.793 10 L CB -0.705 41.342 42.059 -0.021 0.000 0.927 10 L HN 0.907 nan 8.230 nan 0.000 0.446 11 A N -1.256 121.564 122.820 -0.001 0.000 2.063 11 A HA 0.482 4.810 4.320 0.013 0.000 0.211 11 A C 1.634 179.225 177.584 0.012 0.000 1.177 11 A CA 0.739 52.779 52.037 0.005 0.000 0.759 11 A CB -0.532 18.472 19.000 0.007 0.000 0.857 11 A HN 0.339 nan 8.150 nan 0.000 0.468 12 G N -0.511 108.303 108.800 0.024 0.000 2.945 12 G HA2 0.360 4.328 3.960 0.013 0.000 0.156 12 G HA3 0.360 4.328 3.960 0.013 0.000 0.156 12 G C 0.441 175.362 174.900 0.034 0.000 1.375 12 G CA 0.492 45.616 45.100 0.040 0.000 1.039 12 G HN 0.383 nan 8.290 nan 0.000 0.586 13 N N -1.016 117.720 118.700 0.060 0.000 2.690 13 N HA 0.250 4.998 4.740 0.013 0.000 0.187 13 N C -0.343 175.189 175.510 0.037 0.000 1.295 13 N CA 0.752 53.827 53.050 0.042 0.000 1.100 13 N CB 0.706 39.224 38.487 0.051 0.000 1.336 13 N HN 0.697 nan 8.380 nan 0.000 0.458 14 E N -1.451 118.800 120.200 0.085 0.000 2.393 14 E HA 0.341 4.699 4.350 0.013 0.000 0.282 14 E C -1.626 175.058 176.600 0.140 0.000 1.096 14 E CA -0.865 55.542 56.400 0.012 0.000 0.866 14 E CB 0.910 30.570 29.700 -0.067 0.000 1.232 14 E HN 0.307 nan 8.360 nan 0.000 0.431 15 F N -0.835 119.109 119.950 -0.009 0.000 2.686 15 F HA 0.668 5.199 4.527 0.007 0.000 0.311 15 F C -0.927 174.876 175.800 0.004 0.000 1.128 15 F CA -1.132 56.866 58.000 -0.004 0.000 0.946 15 F CB 1.271 40.267 39.000 -0.007 0.000 1.336 15 F HN 0.348 nan 8.300 nan 0.000 0.457 16 Q N 0.793 120.706 119.800 0.188 0.000 2.199 16 Q HA 0.852 5.200 4.340 0.013 0.000 0.232 16 Q C -1.129 174.980 176.000 0.181 0.000 0.969 16 Q CA -0.766 55.093 55.803 0.095 0.000 0.925 16 Q CB 2.024 30.811 28.738 0.083 0.000 1.198 16 Q HN 0.667 nan 8.270 nan 0.000 0.494 17 V N -0.196 119.783 119.914 0.107 0.000 3.120 17 V HA 0.588 4.715 4.120 0.013 0.000 0.303 17 V C -1.291 174.857 176.094 0.091 0.000 1.238 17 V CA -0.757 61.617 62.300 0.122 0.000 1.008 17 V CB 2.839 34.733 31.823 0.118 0.000 1.064 17 V HN 0.719 nan 8.190 nan 0.000 0.434 18 S N 3.782 119.528 115.700 0.077 0.000 2.532 18 S HA 0.664 5.142 4.470 0.013 0.000 0.299 18 S C -1.168 173.449 174.600 0.028 0.000 1.105 18 S CA -0.538 57.699 58.200 0.062 0.000 1.018 18 S CB 1.424 64.653 63.200 0.048 0.000 1.021 18 S HN 0.443 nan 8.310 nan 0.000 0.483 19 L N 2.990 124.218 121.223 0.007 0.000 2.272 19 L HA 0.427 4.775 4.340 0.013 0.000 0.289 19 L C 0.641 177.417 176.870 -0.157 0.000 1.032 19 L CA -0.005 54.795 54.840 -0.066 0.000 0.810 19 L CB 1.263 43.279 42.059 -0.071 0.000 1.205 19 L HN 0.718 nan 8.230 nan 0.000 0.422 20 S N 0.690 116.313 115.700 -0.128 0.000 2.523 20 S HA 0.099 4.577 4.470 0.013 0.000 0.217 20 S C 1.208 175.713 174.600 -0.158 0.000 0.996 20 S CA -0.108 58.008 58.200 -0.140 0.000 0.921 20 S CB 1.170 64.323 63.200 -0.078 0.000 0.829 20 S HN 0.663 nan 8.310 nan 0.000 0.495 21 S N 1.418 117.023 115.700 -0.160 0.000 3.420 21 S HA 0.159 4.637 4.470 0.013 0.000 0.173 21 S C 1.797 176.304 174.600 -0.155 0.000 0.800 21 S CA 0.427 58.545 58.200 -0.137 0.000 0.963 21 S CB -0.237 62.911 63.200 -0.085 0.000 1.236 21 S HN 0.454 nan 8.310 nan 0.000 0.827 22 S N 0.915 116.546 115.700 -0.115 0.000 2.470 22 S HA 0.317 4.795 4.470 0.013 0.000 0.222 22 S C 0.416 174.944 174.600 -0.120 0.000 1.024 22 S CA 0.139 58.280 58.200 -0.099 0.000 0.931 22 S CB -0.453 62.714 63.200 -0.054 0.000 0.791 22 S HN 0.561 nan 8.310 nan 0.000 0.513 23 M N 2.333 121.860 119.600 -0.123 0.000 3.691 23 M HA -0.129 4.359 4.480 0.013 0.000 0.163 23 M C -0.114 176.168 176.300 -0.030 0.000 1.457 23 M CA 0.373 55.608 55.300 -0.108 0.000 0.984 23 M CB -2.051 30.407 32.600 -0.236 0.000 1.313 23 M HN 0.628 nan 8.290 nan 0.000 0.471 24 S N -0.938 114.754 115.700 -0.014 0.000 2.739 24 S HA 0.723 5.201 4.470 0.013 0.000 0.306 24 S C 0.868 175.480 174.600 0.020 0.000 1.115 24 S CA -0.695 57.510 58.200 0.009 0.000 0.985 24 S CB 2.085 65.286 63.200 0.003 0.000 1.133 24 S HN 0.258 nan 8.310 nan 0.000 0.541 25 V N 1.449 121.378 119.914 0.025 0.000 2.392 25 V HA -0.167 3.961 4.120 0.013 0.000 0.249 25 V C 2.738 178.848 176.094 0.026 0.000 1.059 25 V CA 2.486 64.803 62.300 0.029 0.000 1.051 25 V CB -1.299 30.541 31.823 0.029 0.000 0.658 25 V HN 0.939 nan 8.190 nan 0.000 0.455 26 S N -0.816 114.896 115.700 0.020 0.000 2.356 26 S HA -0.229 4.249 4.470 0.013 0.000 0.223 26 S C 1.966 176.578 174.600 0.020 0.000 1.032 26 S CA 1.632 59.844 58.200 0.020 0.000 1.005 26 S CB -0.269 62.939 63.200 0.013 0.000 0.867 26 S HN 0.681 nan 8.310 nan 0.000 0.449 27 E N 0.743 120.950 120.200 0.013 0.000 2.085 27 E HA -0.145 4.212 4.350 0.013 0.000 0.194 27 E C 2.086 178.699 176.600 0.022 0.000 0.994 27 E CA 0.817 57.223 56.400 0.010 0.000 0.801 27 E CB -0.226 29.470 29.700 -0.007 0.000 0.743 27 E HN 0.368 nan 8.360 nan 0.000 0.453 28 L N 1.018 122.259 121.223 0.029 0.000 1.989 28 L HA -0.264 4.084 4.340 0.013 0.000 0.211 28 L C 2.265 179.164 176.870 0.049 0.000 1.071 28 L CA 1.643 56.507 54.840 0.041 0.000 0.749 28 L CB -0.197 41.886 42.059 0.040 0.000 0.890 28 L HN 0.101 nan 8.230 nan 0.000 0.431 29 K N -0.464 119.961 120.400 0.042 0.000 2.152 29 K HA -0.166 4.162 4.320 0.013 0.000 0.206 29 K C 2.001 178.627 176.600 0.042 0.000 1.048 29 K CA 1.269 57.582 56.287 0.043 0.000 0.933 29 K CB -0.221 32.302 32.500 0.038 0.000 0.721 29 K HN 0.391 nan 8.250 nan 0.000 0.447 30 A N 1.294 124.136 122.820 0.037 0.000 1.972 30 A HA -0.179 4.149 4.320 0.013 0.000 0.219 30 A C 2.029 179.632 177.584 0.032 0.000 1.169 30 A CA 1.202 53.258 52.037 0.031 0.000 0.635 30 A CB -0.191 18.824 19.000 0.025 0.000 0.810 30 A HN 0.187 nan 8.150 nan 0.000 0.446 31 Q N -0.300 119.530 119.800 0.049 0.000 2.083 31 Q HA -0.065 4.283 4.340 0.013 0.000 0.198 31 Q C 2.162 178.218 176.000 0.093 0.000 0.969 31 Q CA 0.955 56.799 55.803 0.068 0.000 0.838 31 Q CB -0.466 28.326 28.738 0.090 0.000 0.900 31 Q HN 0.630 nan 8.270 nan 0.000 0.436 32 I N 0.944 121.587 120.570 0.123 0.000 2.163 32 I HA -0.226 3.951 4.170 0.013 0.000 0.243 32 I C 2.113 178.249 176.117 0.031 0.000 1.085 32 I CA 1.495 62.891 61.300 0.161 0.000 1.347 32 I CB -1.704 36.382 38.000 0.144 0.000 1.044 32 I HN 0.160 nan 8.210 nan 0.000 0.408 33 T N 0.729 115.285 114.554 0.003 0.000 2.759 33 T HA -0.183 4.175 4.350 0.013 0.000 0.269 33 T C 1.912 176.574 174.700 -0.064 0.000 1.042 33 T CA 1.089 63.160 62.100 -0.049 0.000 1.140 33 T CB -0.155 68.694 68.868 -0.032 0.000 0.864 33 T HN 0.312 nan 8.240 nan 0.000 0.455 34 Q N 0.619 120.397 119.800 -0.037 0.000 2.124 34 Q HA -0.088 4.260 4.340 0.013 0.000 0.202 34 Q C 2.349 178.293 176.000 -0.093 0.000 0.977 34 Q CA 1.412 57.187 55.803 -0.047 0.000 0.850 34 Q CB -0.207 28.520 28.738 -0.019 0.000 0.901 34 Q HN 0.382 nan 8.270 nan 0.000 0.429 35 K N 0.985 121.304 120.400 -0.136 0.000 2.067 35 K HA -0.020 4.308 4.320 0.013 0.000 0.203 35 K C 1.869 178.283 176.600 -0.309 0.000 1.048 35 K CA 0.996 57.112 56.287 -0.285 0.000 0.954 35 K CB 0.013 32.178 32.500 -0.558 0.000 0.737 35 K HN 0.309 nan 8.250 nan 0.000 0.444 36 I N -4.273 116.142 120.570 -0.259 0.000 4.082 36 I HA 0.453 4.631 4.170 0.013 0.000 0.337 36 I C 0.731 176.759 176.117 -0.149 0.000 1.352 36 I CA 0.183 61.361 61.300 -0.204 0.000 1.097 36 I CB 0.517 38.411 38.000 -0.177 0.000 1.048 36 I HN 0.223 nan 8.210 nan 0.000 0.393 37 G N 2.334 111.047 108.800 -0.145 0.000 2.198 37 G HA2 -0.213 3.754 3.960 0.013 0.000 0.260 37 G HA3 -0.213 3.754 3.960 0.013 0.000 0.260 37 G C 0.063 174.827 174.900 -0.227 0.000 1.025 37 G CA 0.374 45.376 45.100 -0.163 0.000 0.769 37 G HN 0.327 nan 8.290 nan 0.000 0.507 38 V N 2.024 121.820 119.914 -0.197 0.000 2.481 38 V HA 0.380 4.508 4.120 0.013 0.000 0.286 38 V C 0.960 176.900 176.094 -0.256 0.000 1.042 38 V CA -1.259 60.902 62.300 -0.231 0.000 0.928 38 V CB 1.285 33.025 31.823 -0.138 0.000 0.986 38 V HN 0.366 nan 8.190 nan 0.000 0.462 39 H N 2.775 121.718 119.070 -0.211 0.000 2.871 39 H HA 0.124 4.688 4.556 0.014 0.000 0.355 39 H C 1.270 176.441 175.328 -0.262 0.000 1.092 39 H CA 0.480 56.383 56.048 -0.241 0.000 1.420 39 H CB 1.076 30.596 29.762 -0.405 0.000 1.400 39 H HN 0.793 nan 8.280 nan 0.000 0.604 40 A N 3.907 126.753 122.820 0.043 0.000 1.892 40 A HA -0.252 4.076 4.320 0.013 0.000 0.218 40 A C 2.073 179.674 177.584 0.028 0.000 1.188 40 A CA 2.038 54.099 52.037 0.038 0.000 0.631 40 A CB -1.083 17.969 19.000 0.087 0.000 0.822 40 A HN 0.753 nan 8.150 nan 0.000 0.447 41 F N 0.045 120.025 119.950 0.049 0.000 2.494 41 F HA -0.010 4.526 4.527 0.015 0.000 0.298 41 F C 1.672 177.499 175.800 0.044 0.000 1.106 41 F CA 1.323 59.339 58.000 0.025 0.000 1.452 41 F CB -0.534 38.461 39.000 -0.008 0.000 1.085 41 F HN 0.302 nan 8.300 nan 0.000 0.569 42 Q N 0.291 119.794 119.800 -0.495 0.000 2.319 42 Q HA 0.140 4.488 4.340 0.013 0.000 0.202 42 Q C 0.030 175.957 176.000 -0.123 0.000 0.896 42 Q CA -0.039 55.561 55.803 -0.338 0.000 0.942 42 Q CB 0.208 28.660 28.738 -0.476 0.000 1.083 42 Q HN 0.566 nan 8.270 nan 0.000 0.510 43 Q N 1.134 120.890 119.800 -0.074 0.000 2.267 43 Q HA 0.288 4.636 4.340 0.013 0.000 0.255 43 Q C -0.515 175.491 176.000 0.009 0.000 0.923 43 Q CA -0.192 55.598 55.803 -0.021 0.000 0.925 43 Q CB 0.971 29.706 28.738 -0.006 0.000 1.195 43 Q HN -0.119 nan 8.270 nan 0.000 0.417 44 R N 2.948 123.454 120.500 0.010 0.000 2.360 44 R HA 0.519 4.867 4.340 0.013 0.000 0.318 44 R C -1.000 175.308 176.300 0.013 0.000 0.950 44 R CA -0.409 55.702 56.100 0.018 0.000 0.837 44 R CB 0.706 31.017 30.300 0.018 0.000 1.165 44 R HN 0.579 nan 8.270 nan 0.000 0.458 45 L N 1.361 122.594 121.223 0.017 0.000 2.362 45 L HA 0.876 5.224 4.340 0.013 0.000 0.271 45 L C -0.194 176.686 176.870 0.017 0.000 1.002 45 L CA -1.016 53.831 54.840 0.012 0.000 0.818 45 L CB 2.221 44.289 42.059 0.014 0.000 1.298 45 L HN 0.618 nan 8.230 nan 0.000 0.420 46 A N 1.936 124.766 122.820 0.015 0.000 2.539 46 A HA 0.791 5.118 4.320 0.013 0.000 0.296 46 A C -1.013 176.591 177.584 0.034 0.000 1.073 46 A CA -0.537 51.514 52.037 0.025 0.000 0.700 46 A CB 1.815 20.831 19.000 0.026 0.000 1.296 46 A HN 0.321 nan 8.150 nan 0.000 0.405 47 V N 1.652 121.589 119.914 0.039 0.000 2.649 47 V HA 0.299 4.426 4.120 0.013 0.000 0.292 47 V C 0.015 176.160 176.094 0.086 0.000 1.055 47 V CA 0.001 62.329 62.300 0.047 0.000 1.023 47 V CB 1.088 32.925 31.823 0.023 0.000 0.992 47 V HN 0.952 nan 8.190 nan 0.000 0.480 48 H N 6.650 125.707 119.070 -0.022 0.000 2.466 48 H HA 0.518 5.080 4.556 0.010 0.000 0.338 48 H C -1.949 173.364 175.328 -0.025 0.000 1.091 48 H CA -1.969 54.064 56.048 -0.024 0.000 1.207 48 H CB 2.251 31.994 29.762 -0.031 0.000 1.466 48 H HN 0.377 nan 8.280 nan 0.000 0.493 49 P HA 0.034 nan 4.420 nan 0.000 0.268 49 P C 0.768 178.005 177.300 -0.105 0.000 1.329 49 P CA 0.353 63.206 63.100 -0.411 0.000 0.899 49 P CB 0.389 31.747 31.700 -0.571 0.000 1.378 50 S N 0.556 116.211 115.700 -0.074 0.000 2.407 50 S HA -0.108 4.370 4.470 0.013 0.000 0.235 50 S C 1.846 176.445 174.600 -0.002 0.000 1.036 50 S CA 1.568 59.749 58.200 -0.033 0.000 1.013 50 S CB -1.822 61.364 63.200 -0.023 0.000 0.820 50 S HN 0.348 nan 8.310 nan 0.000 0.476 51 G N -0.137 108.678 108.800 0.024 0.000 2.147 51 G HA2 -0.196 3.772 3.960 0.013 0.000 0.244 51 G HA3 -0.196 3.772 3.960 0.013 0.000 0.244 51 G C -0.042 174.874 174.900 0.027 0.000 1.005 51 G CA 0.118 45.242 45.100 0.039 0.000 0.713 51 G HN 0.926 nan 8.290 nan 0.000 0.515 52 V N 0.416 120.343 119.914 0.022 0.000 2.581 52 V HA 0.825 4.953 4.120 0.013 0.000 0.303 52 V C 0.957 177.064 176.094 0.021 0.000 1.041 52 V CA -0.556 61.755 62.300 0.018 0.000 0.907 52 V CB 1.623 33.453 31.823 0.013 0.000 0.994 52 V HN 1.160 nan 8.190 nan 0.000 0.442 53 A N 4.667 127.500 122.820 0.021 0.000 2.507 53 A HA 0.449 4.777 4.320 0.013 0.000 0.235 53 A C 0.017 177.615 177.584 0.023 0.000 1.070 53 A CA -0.061 51.989 52.037 0.022 0.000 0.768 53 A CB -0.025 18.989 19.000 0.023 0.000 1.011 53 A HN 0.801 nan 8.150 nan 0.000 0.502 54 L N 1.184 122.422 121.223 0.024 0.000 2.464 54 L HA 0.168 4.516 4.340 0.013 0.000 0.264 54 L C 0.289 177.174 176.870 0.026 0.000 1.199 54 L CA -0.397 54.458 54.840 0.026 0.000 0.818 54 L CB 0.441 42.517 42.059 0.028 0.000 1.102 54 L HN 0.655 nan 8.230 nan 0.000 0.473 55 Q N 1.305 121.121 119.800 0.026 0.000 2.360 55 Q HA 0.129 4.477 4.340 0.013 0.000 0.254 55 Q C -0.210 175.805 176.000 0.025 0.000 0.975 55 Q CA -0.275 55.542 55.803 0.024 0.000 0.912 55 Q CB 1.253 30.004 28.738 0.023 0.000 1.212 55 Q HN 0.491 nan 8.270 nan 0.000 0.452 56 D N 1.144 121.559 120.400 0.025 0.000 2.351 56 D HA -0.126 4.521 4.640 0.013 0.000 0.216 56 D C 1.099 177.411 176.300 0.021 0.000 0.968 56 D CA 0.909 54.923 54.000 0.025 0.000 0.899 56 D CB 0.488 41.304 40.800 0.025 0.000 0.907 56 D HN 0.242 nan 8.370 nan 0.000 0.514 57 R N -0.114 120.398 120.500 0.020 0.000 2.167 57 R HA 0.189 4.537 4.340 0.013 0.000 0.201 57 R C 0.424 176.736 176.300 0.019 0.000 1.024 57 R CA 0.070 56.180 56.100 0.018 0.000 1.053 57 R CB -0.487 29.823 30.300 0.016 0.000 0.987 57 R HN 0.074 nan 8.270 nan 0.000 0.493 58 V N 4.759 124.686 119.914 0.022 0.000 2.637 58 V HA 0.125 4.253 4.120 0.013 0.000 0.296 58 V C -2.077 174.035 176.094 0.031 0.000 1.046 58 V CA -1.362 60.953 62.300 0.025 0.000 1.066 58 V CB 0.750 32.588 31.823 0.024 0.000 0.968 58 V HN 0.019 nan 8.190 nan 0.000 0.483 59 P HA 0.108 nan 4.420 nan 0.000 0.269 59 P C 0.619 177.957 177.300 0.063 0.000 1.215 59 P CA -0.378 62.748 63.100 0.045 0.000 0.780 59 P CB 0.532 32.260 31.700 0.046 0.000 0.898 60 L N 2.175 123.446 121.223 0.081 0.000 2.079 60 L HA -0.208 4.140 4.340 0.013 0.000 0.210 60 L C 2.296 179.247 176.870 0.134 0.000 1.081 60 L CA 2.186 57.091 54.840 0.107 0.000 0.752 60 L CB -1.916 40.226 42.059 0.138 0.000 0.896 60 L HN 0.421 nan 8.230 nan 0.000 0.433 61 A N -0.529 122.400 122.820 0.182 0.000 1.841 61 A HA -0.208 4.120 4.320 0.013 0.000 0.216 61 A C 2.096 179.733 177.584 0.088 0.000 1.199 61 A CA 2.031 54.179 52.037 0.186 0.000 0.621 61 A CB -1.095 18.050 19.000 0.241 0.000 0.835 61 A HN 0.509 nan 8.150 nan 0.000 0.445 62 S N -1.000 114.743 115.700 0.072 0.000 2.942 62 S HA 0.173 4.651 4.470 0.013 0.000 0.244 62 S C 0.681 175.301 174.600 0.033 0.000 1.011 62 S CA 0.309 58.535 58.200 0.043 0.000 1.102 62 S CB -0.032 63.191 63.200 0.038 0.000 0.812 62 S HN 0.592 nan 8.310 nan 0.000 0.486 63 Q N 0.065 119.887 119.800 0.036 0.000 2.118 63 Q HA 0.268 4.616 4.340 0.013 0.000 0.219 63 Q C 0.766 176.775 176.000 0.016 0.000 0.794 63 Q CA 0.180 55.999 55.803 0.027 0.000 1.035 63 Q CB 0.918 29.677 28.738 0.036 0.000 1.177 63 Q HN 0.800 nan 8.270 nan 0.000 0.478 64 G N 1.468 110.272 108.800 0.006 0.000 2.147 64 G HA2 -0.250 3.718 3.960 0.013 0.000 0.244 64 G HA3 -0.250 3.718 3.960 0.013 0.000 0.244 64 G C -0.180 174.710 174.900 -0.017 0.000 1.005 64 G CA 0.135 45.228 45.100 -0.013 0.000 0.713 64 G HN 0.260 nan 8.290 nan 0.000 0.515 65 L N -0.511 120.711 121.223 -0.001 0.000 2.386 65 L HA 0.819 5.167 4.340 0.013 0.000 0.271 65 L C 0.735 177.592 176.870 -0.022 0.000 0.993 65 L CA -0.274 54.568 54.840 0.003 0.000 0.819 65 L CB 2.062 44.150 42.059 0.048 0.000 1.294 65 L HN 0.359 nan 8.230 nan 0.000 0.414 66 G N 2.050 110.787 108.800 -0.104 0.000 2.753 66 G HA2 0.505 4.473 3.960 0.013 0.000 0.303 66 G HA3 0.505 4.473 3.960 0.013 0.000 0.303 66 G C -3.110 171.612 174.900 -0.297 0.000 1.242 66 G CA -0.578 44.312 45.100 -0.349 0.000 0.810 66 G HN 0.303 nan 8.290 nan 0.000 0.515 67 P HA 0.300 nan 4.420 nan 0.000 0.271 67 P C 0.789 177.996 177.300 -0.154 0.000 1.220 67 P CA 1.479 64.413 63.100 -0.276 0.000 0.768 67 P CB 1.107 32.550 31.700 -0.428 0.000 0.848 68 G N 2.055 110.819 108.800 -0.059 0.000 2.195 68 G HA2 -0.225 3.742 3.960 0.013 0.000 0.246 68 G HA3 -0.225 3.742 3.960 0.013 0.000 0.246 68 G C 0.425 175.305 174.900 -0.035 0.000 0.984 68 G CA 0.039 45.113 45.100 -0.044 0.000 0.633 68 G HN 0.603 nan 8.290 nan 0.000 0.525 69 S N 0.389 116.066 115.700 -0.038 0.000 2.593 69 S HA 0.603 5.080 4.470 0.013 0.000 0.269 69 S C 0.414 175.017 174.600 0.005 0.000 1.334 69 S CA 0.678 58.866 58.200 -0.020 0.000 1.015 69 S CB 1.280 64.466 63.200 -0.023 0.000 0.912 69 S HN 0.444 nan 8.310 nan 0.000 0.541 70 T N 1.852 116.429 114.554 0.038 0.000 2.841 70 T HA 0.603 4.961 4.350 0.013 0.000 0.283 70 T C -0.495 174.241 174.700 0.061 0.000 1.000 70 T CA -0.642 61.489 62.100 0.052 0.000 0.977 70 T CB 1.254 70.216 68.868 0.155 0.000 0.979 70 T HN 0.527 nan 8.240 nan 0.000 0.446 71 V N 1.491 121.399 119.914 -0.010 0.000 2.769 71 V HA 0.734 4.862 4.120 0.013 0.000 0.312 71 V C -0.825 175.235 176.094 -0.058 0.000 1.061 71 V CA -1.204 61.092 62.300 -0.007 0.000 0.931 71 V CB 1.512 33.323 31.823 -0.020 0.000 1.010 71 V HN 0.766 nan 8.190 nan 0.000 0.433 72 L N 3.900 125.101 121.223 -0.037 0.000 2.307 72 L HA 0.668 5.016 4.340 0.013 0.000 0.282 72 L C -0.639 176.204 176.870 -0.044 0.000 1.051 72 L CA -0.562 54.238 54.840 -0.066 0.000 0.804 72 L CB 1.591 43.620 42.059 -0.049 0.000 1.197 72 L HN 0.667 nan 8.230 nan 0.000 0.431 73 L N 4.071 125.265 121.223 -0.049 0.000 2.385 73 L HA 0.705 5.053 4.340 0.013 0.000 0.273 73 L C -1.031 175.836 176.870 -0.005 0.000 0.990 73 L CA -0.297 54.531 54.840 -0.019 0.000 0.821 73 L CB 2.049 44.102 42.059 -0.010 0.000 1.279 73 L HN 0.267 nan 8.230 nan 0.000 0.412 74 V N 5.342 125.257 119.914 0.002 0.000 2.588 74 V HA 0.578 4.706 4.120 0.013 0.000 0.304 74 V C -0.458 175.638 176.094 0.004 0.000 1.042 74 V CA -0.722 61.581 62.300 0.004 0.000 0.877 74 V CB 2.040 33.866 31.823 0.004 0.000 0.996 74 V HN 0.562 nan 8.190 nan 0.000 0.425 75 V N 2.857 122.772 119.914 0.001 0.000 2.532 75 V HA 0.408 4.536 4.120 0.013 0.000 0.295 75 V C -0.187 175.899 176.094 -0.013 0.000 1.041 75 V CA -0.491 61.801 62.300 -0.013 0.000 0.926 75 V CB 1.915 33.727 31.823 -0.018 0.000 0.992 75 V HN 0.872 nan 8.190 nan 0.000 0.457 76 D N 3.682 124.068 120.400 -0.024 0.000 2.317 76 D HA 0.251 4.899 4.640 0.013 0.000 0.234 76 D C 0.577 176.870 176.300 -0.013 0.000 1.112 76 D CA -0.428 53.569 54.000 -0.005 0.000 0.840 76 D CB 1.445 42.253 40.800 0.013 0.000 1.078 76 D HN 0.414 nan 8.370 nan 0.000 0.486 77 K N 1.369 121.772 120.400 0.004 0.000 2.067 77 K HA -0.008 4.320 4.320 0.013 0.000 0.203 77 K C 0.976 177.594 176.600 0.031 0.000 1.048 77 K CA 0.107 56.399 56.287 0.008 0.000 0.954 77 K CB -0.987 31.518 32.500 0.008 0.000 0.737 77 K HN 0.492 nan 8.250 nan 0.000 0.444 78 S N 2.370 118.094 115.700 0.040 0.000 2.711 78 S HA -0.130 4.348 4.470 0.013 0.000 0.320 78 S C 0.136 174.783 174.600 0.079 0.000 1.240 78 S CA 0.231 58.462 58.200 0.053 0.000 1.034 78 S CB 0.243 63.475 63.200 0.053 0.000 0.741 78 S HN 0.323 nan 8.310 nan 0.000 0.496 79 D N 0.665 121.109 120.400 0.074 0.000 3.078 79 D HA 0.158 4.806 4.640 0.013 0.000 0.363 79 D C -0.728 175.612 176.300 0.066 0.000 1.391 79 D CA -0.379 53.677 54.000 0.092 0.000 0.754 79 D CB 0.208 41.066 40.800 0.098 0.000 1.238 79 D HN 0.516 nan 8.370 nan 0.000 0.500 80 E N 1.625 121.858 120.200 0.054 0.000 2.373 80 E HA 0.246 4.604 4.350 0.013 0.000 0.267 80 E C -1.940 174.677 176.600 0.029 0.000 1.032 80 E CA -1.489 54.933 56.400 0.037 0.000 0.889 80 E CB 0.475 30.194 29.700 0.032 0.000 0.984 80 E HN 0.329 nan 8.360 nan 0.000 0.425 81 P HA 0.192 nan 4.420 nan 0.000 0.274 81 P C -0.418 176.884 177.300 0.004 0.000 1.231 81 P CA -0.177 62.929 63.100 0.010 0.000 0.790 81 P CB 0.646 32.351 31.700 0.009 0.000 0.951 82 L N -1.586 119.633 121.223 -0.006 0.000 2.409 82 L HA 0.705 5.053 4.340 0.013 0.000 0.255 82 L C -0.778 176.086 176.870 -0.010 0.000 1.027 82 L CA -0.903 53.931 54.840 -0.009 0.000 0.834 82 L CB 1.854 43.903 42.059 -0.017 0.000 1.426 82 L HN 0.069 nan 8.230 nan 0.000 0.411 83 S N 2.994 118.689 115.700 -0.007 0.000 2.437 83 S HA 0.757 5.235 4.470 0.013 0.000 0.305 83 S C -0.261 174.339 174.600 -0.001 0.000 1.109 83 S CA -0.626 57.575 58.200 0.002 0.000 1.099 83 S CB 1.222 64.422 63.200 -0.000 0.000 1.004 83 S HN 0.630 nan 8.310 nan 0.000 0.475 84 I N 1.040 121.616 120.570 0.011 0.000 3.067 84 I HA 0.654 4.832 4.170 0.013 0.000 0.312 84 I C -1.340 174.797 176.117 0.033 0.000 1.073 84 I CA -1.328 59.964 61.300 -0.013 0.000 1.016 84 I CB 0.974 38.924 38.000 -0.084 0.000 1.227 84 I HN 0.497 nan 8.210 nan 0.000 0.456 85 L N 2.381 123.603 121.223 -0.002 0.000 2.334 85 L HA 0.705 5.053 4.340 0.013 0.000 0.273 85 L C -0.819 176.010 176.870 -0.068 0.000 1.013 85 L CA -1.061 53.785 54.840 0.010 0.000 0.816 85 L CB 2.106 44.155 42.059 -0.016 0.000 1.278 85 L HN 0.376 nan 8.230 nan 0.000 0.431 86 V N 2.424 122.296 119.914 -0.070 0.000 2.482 86 V HA 0.399 4.527 4.120 0.013 0.000 0.295 86 V C -0.275 175.692 176.094 -0.211 0.000 1.026 86 V CA -0.634 61.544 62.300 -0.203 0.000 0.856 86 V CB 1.830 33.437 31.823 -0.361 0.000 1.001 86 V HN 0.664 nan 8.190 nan 0.000 0.424 87 R N 4.049 124.317 120.500 -0.387 0.000 2.254 87 R HA 0.401 4.749 4.340 0.013 0.000 0.318 87 R C 0.317 176.402 176.300 -0.358 0.000 1.031 87 R CA -0.422 55.416 56.100 -0.438 0.000 0.905 87 R CB 0.758 30.570 30.300 -0.813 0.000 1.050 87 R HN 0.926 nan 8.270 nan 0.000 0.456 88 N N 2.432 120.986 118.700 -0.243 0.000 2.364 88 N HA -0.072 4.676 4.740 0.013 0.000 0.264 88 N C 0.590 175.997 175.510 -0.172 0.000 1.263 88 N CA -0.397 52.522 53.050 -0.218 0.000 0.959 88 N CB 0.196 38.575 38.487 -0.180 0.000 1.204 88 N HN 0.619 nan 8.380 nan 0.000 0.550 89 N N -0.094 118.510 118.700 -0.161 0.000 2.069 89 N HA -0.252 4.496 4.740 0.013 0.000 0.196 89 N C 0.802 176.269 175.510 -0.072 0.000 1.024 89 N CA 1.810 54.795 53.050 -0.109 0.000 0.869 89 N CB -0.073 38.350 38.487 -0.106 0.000 1.035 89 N HN 0.500 nan 8.380 nan 0.000 0.434 90 K N -1.077 119.278 120.400 -0.075 0.000 2.439 90 K HA 0.078 4.406 4.320 0.013 0.000 0.197 90 K C 1.137 177.706 176.600 -0.051 0.000 1.041 90 K CA 0.849 57.103 56.287 -0.054 0.000 0.970 90 K CB -0.166 32.302 32.500 -0.053 0.000 0.773 90 K HN 0.528 nan 8.250 nan 0.000 0.479 91 G N 1.673 110.429 108.800 -0.073 0.000 2.179 91 G HA2 -0.202 3.765 3.960 0.013 0.000 0.220 91 G HA3 -0.202 3.765 3.960 0.013 0.000 0.220 91 G C -0.092 174.748 174.900 -0.099 0.000 0.990 91 G CA -0.407 44.648 45.100 -0.075 0.000 0.646 91 G HN 0.124 nan 8.290 nan 0.000 0.517 92 R N 1.451 121.894 120.500 -0.095 0.000 2.389 92 R HA 0.506 4.854 4.340 0.013 0.000 0.295 92 R C 0.646 176.879 176.300 -0.110 0.000 1.075 92 R CA 0.579 56.627 56.100 -0.087 0.000 1.005 92 R CB 1.130 31.388 30.300 -0.069 0.000 0.987 92 R HN 0.666 nan 8.270 nan 0.000 0.452 93 S N 0.617 116.258 115.700 -0.099 0.000 2.608 93 S HA 0.635 5.112 4.470 0.013 0.000 0.291 93 S C -0.177 174.399 174.600 -0.040 0.000 1.146 93 S CA -0.689 57.454 58.200 -0.096 0.000 1.043 93 S CB 1.854 64.990 63.200 -0.107 0.000 1.037 93 S HN 0.435 nan 8.310 nan 0.000 0.520 94 S N 0.642 116.356 115.700 0.024 0.000 2.548 94 S HA 0.617 5.095 4.470 0.013 0.000 0.286 94 S C -0.696 173.953 174.600 0.081 0.000 1.098 94 S CA -0.801 57.412 58.200 0.021 0.000 0.930 94 S CB 1.843 65.050 63.200 0.011 0.000 1.070 94 S HN 0.813 nan 8.310 nan 0.000 0.480 95 T N 2.803 117.324 114.554 -0.055 0.000 2.817 95 T HA 0.506 4.864 4.350 0.013 0.000 0.293 95 T C -1.282 173.332 174.700 -0.144 0.000 0.964 95 T CA 0.081 62.172 62.100 -0.016 0.000 1.085 95 T CB 0.024 68.862 68.868 -0.050 0.000 0.921 95 T HN 0.406 nan 8.240 nan 0.000 0.502 96 Y N 1.098 121.360 120.300 -0.063 0.000 2.425 96 Y HA 0.385 4.943 4.550 0.013 0.000 0.344 96 Y C 0.339 176.201 175.900 -0.064 0.000 0.969 96 Y CA -1.327 56.735 58.100 -0.064 0.000 1.052 96 Y CB 1.528 39.944 38.460 -0.075 0.000 1.215 96 Y HN 0.602 nan 8.280 nan 0.000 0.451 97 E N 3.545 123.778 120.200 0.054 0.000 2.146 97 E HA 0.599 4.957 4.350 0.013 0.000 0.282 97 E C -1.254 175.354 176.600 0.014 0.000 0.989 97 E CA -0.580 55.831 56.400 0.018 0.000 0.799 97 E CB 0.888 30.584 29.700 -0.006 0.000 1.088 97 E HN 0.561 nan 8.360 nan 0.000 0.397 98 V N 1.537 121.446 119.914 -0.008 0.000 3.167 98 V HA 0.706 4.834 4.120 0.013 0.000 0.310 98 V C -0.978 175.094 176.094 -0.036 0.000 1.207 98 V CA -1.173 61.100 62.300 -0.044 0.000 1.059 98 V CB 2.088 33.867 31.823 -0.074 0.000 1.079 98 V HN 0.600 nan 8.190 nan 0.000 0.446 99 R N 0.807 121.283 120.500 -0.041 0.000 2.740 99 R HA 0.581 4.929 4.340 0.013 0.000 0.282 99 R C 0.483 176.769 176.300 -0.024 0.000 0.969 99 R CA -0.786 55.311 56.100 -0.005 0.000 0.918 99 R CB 2.157 32.476 30.300 0.032 0.000 1.175 99 R HN 0.805 nan 8.270 nan 0.000 0.464 100 L N 0.985 122.200 121.223 -0.014 0.000 2.456 100 L HA -0.102 4.246 4.340 0.013 0.000 0.224 100 L C 1.817 178.675 176.870 -0.020 0.000 1.148 100 L CA 1.416 56.187 54.840 -0.114 0.000 0.825 100 L CB -0.341 41.602 42.059 -0.193 0.000 0.937 100 L HN 0.756 nan 8.230 nan 0.000 0.450 101 T N -3.665 110.980 114.554 0.151 0.000 3.081 101 T HA -0.042 4.316 4.350 0.013 0.000 0.255 101 T C 0.871 175.633 174.700 0.103 0.000 1.113 101 T CA -0.333 61.887 62.100 0.200 0.000 1.082 101 T CB -0.133 68.901 68.868 0.278 0.000 0.939 101 T HN 0.441 nan 8.240 nan 0.000 0.506 102 Q N 2.310 122.150 119.800 0.065 0.000 2.368 102 Q HA 0.374 4.722 4.340 0.013 0.000 0.237 102 Q C 0.013 176.052 176.000 0.064 0.000 0.987 102 Q CA -0.682 55.177 55.803 0.094 0.000 0.896 102 Q CB 0.469 29.211 28.738 0.006 0.000 1.241 102 Q HN 0.322 nan 8.270 nan 0.000 0.485 103 T N -1.499 113.132 114.554 0.130 0.000 2.874 103 T HA 0.183 4.541 4.350 0.013 0.000 0.281 103 T C 1.215 175.962 174.700 0.078 0.000 0.994 103 T CA -0.525 61.635 62.100 0.100 0.000 1.015 103 T CB 1.082 70.019 68.868 0.114 0.000 1.028 103 T HN 0.468 nan 8.240 nan 0.000 0.523 104 V N 2.029 121.977 119.914 0.057 0.000 2.332 104 V HA -0.143 3.985 4.120 0.013 0.000 0.248 104 V C 3.130 179.243 176.094 0.031 0.000 1.055 104 V CA 2.360 64.668 62.300 0.015 0.000 1.038 104 V CB -1.662 30.166 31.823 0.008 0.000 0.651 104 V HN 1.086 nan 8.190 nan 0.000 0.450 105 A N -1.043 121.809 122.820 0.054 0.000 1.940 105 A HA -0.324 4.004 4.320 0.013 0.000 0.219 105 A C 2.152 179.799 177.584 0.105 0.000 1.176 105 A CA 2.303 54.369 52.037 0.048 0.000 0.631 105 A CB -0.957 18.066 19.000 0.038 0.000 0.814 105 A HN 0.774 nan 8.150 nan 0.000 0.446 106 H N -1.075 118.002 119.070 0.011 0.000 2.357 106 H HA -0.002 4.562 4.556 0.013 0.000 0.301 106 H C 2.059 177.400 175.328 0.023 0.000 1.082 106 H CA 1.089 57.150 56.048 0.022 0.000 1.342 106 H CB -0.060 29.718 29.762 0.027 0.000 1.389 106 H HN 0.400 nan 8.280 nan 0.000 0.511 107 L N 0.892 122.155 121.223 0.067 0.000 2.017 107 L HA -0.196 4.152 4.340 0.013 0.000 0.208 107 L C 2.223 179.102 176.870 0.015 0.000 1.073 107 L CA 1.557 56.369 54.840 -0.047 0.000 0.745 107 L CB -0.286 41.705 42.059 -0.112 0.000 0.894 107 L HN 0.359 nan 8.230 nan 0.000 0.432 108 K N -0.670 119.764 120.400 0.056 0.000 2.063 108 K HA -0.288 4.040 4.320 0.013 0.000 0.208 108 K C 2.051 178.759 176.600 0.181 0.000 1.048 108 K CA 1.725 58.084 56.287 0.120 0.000 0.928 108 K CB -0.152 32.334 32.500 -0.024 0.000 0.713 108 K HN 0.207 nan 8.250 nan 0.000 0.442 109 Q N 1.312 121.198 119.800 0.144 0.000 2.096 109 Q HA -0.180 4.168 4.340 0.013 0.000 0.204 109 Q C 1.937 178.045 176.000 0.180 0.000 0.982 109 Q CA 1.715 57.611 55.803 0.154 0.000 0.850 109 Q CB 0.001 28.826 28.738 0.145 0.000 0.901 109 Q HN 0.328 nan 8.270 nan 0.000 0.422 110 Q N -1.055 118.862 119.800 0.196 0.000 2.050 110 Q HA -0.129 4.219 4.340 0.013 0.000 0.202 110 Q C 2.141 178.312 176.000 0.285 0.000 0.980 110 Q CA 1.714 57.653 55.803 0.227 0.000 0.840 110 Q CB -0.175 28.712 28.738 0.247 0.000 0.898 110 Q HN 0.253 nan 8.270 nan 0.000 0.424 111 V N 0.851 120.893 119.914 0.213 0.000 2.255 111 V HA -0.306 3.822 4.120 0.013 0.000 0.247 111 V C 2.466 178.648 176.094 0.146 0.000 1.051 111 V CA 2.017 64.409 62.300 0.154 0.000 1.018 111 V CB -0.855 30.955 31.823 -0.021 0.000 0.641 111 V HN 0.403 nan 8.190 nan 0.000 0.445 112 S N 0.520 116.359 115.700 0.232 0.000 2.369 112 S HA -0.222 4.256 4.470 0.013 0.000 0.225 112 S C 2.112 176.786 174.600 0.124 0.000 1.043 112 S CA 2.168 60.500 58.200 0.220 0.000 1.074 112 S CB -0.944 62.427 63.200 0.285 0.000 0.962 112 S HN 0.667 nan 8.310 nan 0.000 0.433 113 G N 0.986 109.860 108.800 0.125 0.000 2.450 113 G HA2 -0.166 3.802 3.960 0.013 0.000 0.220 113 G HA3 -0.166 3.802 3.960 0.013 0.000 0.220 113 G C 1.482 176.417 174.900 0.058 0.000 1.130 113 G CA 1.044 46.195 45.100 0.085 0.000 0.760 113 G HN 0.559 nan 8.290 nan 0.000 0.557 114 L N -0.801 120.466 121.223 0.073 0.000 2.209 114 L HA 0.317 4.665 4.340 0.013 0.000 0.207 114 L C 2.325 179.198 176.870 0.006 0.000 1.094 114 L CA 0.988 55.846 54.840 0.031 0.000 0.790 114 L CB 0.208 42.289 42.059 0.036 0.000 0.932 114 L HN 0.134 nan 8.230 nan 0.000 0.447 115 E N -0.006 120.194 120.200 -0.001 0.000 2.474 115 E HA 0.168 4.526 4.350 0.013 0.000 0.195 115 E C 1.099 177.676 176.600 -0.039 0.000 1.039 115 E CA 0.522 56.890 56.400 -0.053 0.000 0.881 115 E CB 0.300 29.915 29.700 -0.142 0.000 0.970 115 E HN 0.457 nan 8.360 nan 0.000 0.486 116 G N 0.429 109.227 108.800 -0.003 0.000 2.283 116 G HA2 -0.259 3.709 3.960 0.013 0.000 0.280 116 G HA3 -0.259 3.709 3.960 0.013 0.000 0.280 116 G C -0.077 174.834 174.900 0.019 0.000 1.029 116 G CA 0.617 45.724 45.100 0.011 0.000 0.840 116 G HN 0.167 nan 8.290 nan 0.000 0.505 117 V N -0.238 119.695 119.914 0.030 0.000 2.487 117 V HA 0.479 4.607 4.120 0.013 0.000 0.298 117 V C 0.516 176.728 176.094 0.198 0.000 1.028 117 V CA -1.109 61.233 62.300 0.070 0.000 0.860 117 V CB 1.850 33.660 31.823 -0.022 0.000 0.991 117 V HN 0.393 nan 8.190 nan 0.000 0.427 118 Q N 3.360 123.265 119.800 0.174 0.000 2.283 118 Q HA -0.051 4.297 4.340 0.013 0.000 0.301 118 Q C 1.405 177.556 176.000 0.252 0.000 1.063 118 Q CA 0.672 56.576 55.803 0.168 0.000 0.952 118 Q CB 0.548 29.349 28.738 0.105 0.000 1.166 118 Q HN 0.871 nan 8.270 nan 0.000 0.381 119 D N 2.081 122.576 120.400 0.158 0.000 2.221 119 D HA -0.233 4.415 4.640 0.013 0.000 0.204 119 D C 0.216 176.301 176.300 -0.357 0.000 0.982 119 D CA 1.546 55.490 54.000 -0.094 0.000 0.857 119 D CB -0.112 40.646 40.800 -0.070 0.000 0.934 119 D HN 0.760 nan 8.370 nan 0.000 0.475 120 D N 0.220 120.552 120.400 -0.114 0.000 2.349 120 D HA -0.034 4.614 4.640 0.013 0.000 0.224 120 D C 1.757 178.048 176.300 -0.015 0.000 1.029 120 D CA 0.064 54.011 54.000 -0.088 0.000 0.879 120 D CB -0.465 40.319 40.800 -0.026 0.000 0.906 120 D HN 0.288 nan 8.370 nan 0.000 0.528 121 L N -0.325 120.936 121.223 0.064 0.000 2.653 121 L HA 0.301 4.649 4.340 0.013 0.000 0.231 121 L C -0.536 176.517 176.870 0.304 0.000 1.153 121 L CA -0.391 54.557 54.840 0.180 0.000 0.933 121 L CB -0.369 41.809 42.059 0.198 0.000 1.175 121 L HN 0.095 nan 8.230 nan 0.000 0.473 122 F N -2.398 117.618 119.950 0.109 0.000 2.741 122 F HA 0.584 5.119 4.527 0.013 0.000 0.311 122 F C -1.455 174.459 175.800 0.189 0.000 1.149 122 F CA -1.776 56.269 58.000 0.074 0.000 0.930 122 F CB 0.464 39.419 39.000 -0.076 0.000 1.312 122 F HN -0.016 nan 8.300 nan 0.000 0.450 123 W N 1.809 123.172 121.300 0.104 0.000 3.032 123 W HA 0.882 5.550 4.660 0.013 0.000 0.341 123 W C -2.490 174.128 176.519 0.165 0.000 1.202 123 W CA -1.614 55.729 57.345 -0.004 0.000 1.132 123 W CB 1.048 30.493 29.460 -0.025 0.000 1.465 123 W HN 0.670 nan 8.180 nan 0.000 0.576 124 L N 2.464 123.800 121.223 0.188 0.000 2.322 124 L HA 0.881 5.229 4.340 0.013 0.000 0.269 124 L C 0.163 177.120 176.870 0.145 0.000 1.012 124 L CA -1.005 53.885 54.840 0.082 0.000 0.815 124 L CB 2.109 44.200 42.059 0.053 0.000 1.295 124 L HN 0.689 nan 8.230 nan 0.000 0.438 125 T N -1.591 113.034 114.554 0.119 0.000 2.900 125 T HA 0.661 5.019 4.350 0.013 0.000 0.303 125 T C -1.240 173.598 174.700 0.230 0.000 1.142 125 T CA -0.609 61.586 62.100 0.159 0.000 1.007 125 T CB 2.157 71.120 68.868 0.157 0.000 1.156 125 T HN 0.334 nan 8.240 nan 0.000 0.490 126 F N 1.397 121.347 119.950 0.000 0.000 2.557 126 F HA 0.536 5.070 4.527 0.013 0.000 0.316 126 F C 0.250 176.061 175.800 0.018 0.000 1.141 126 F CA -1.013 57.000 58.000 0.021 0.000 0.922 126 F CB 1.588 40.581 39.000 -0.011 0.000 1.194 126 F HN 1.002 nan 8.300 nan 0.000 0.443 127 E N 4.082 123.945 120.200 -0.561 0.000 2.328 127 E HA -0.229 4.129 4.350 0.013 0.000 0.233 127 E C 1.129 177.595 176.600 -0.223 0.000 1.219 127 E CA 1.015 57.123 56.400 -0.487 0.000 0.717 127 E CB -1.267 28.040 29.700 -0.655 0.000 1.210 127 E HN 1.330 nan 8.360 nan 0.000 0.381 128 G N 0.089 108.792 108.800 -0.162 0.000 2.267 128 G HA2 -0.416 3.552 3.960 0.013 0.000 0.257 128 G HA3 -0.416 3.552 3.960 0.013 0.000 0.257 128 G C 0.231 175.134 174.900 0.004 0.000 0.998 128 G CA 0.869 45.920 45.100 -0.083 0.000 0.620 128 G HN 0.453 nan 8.290 nan 0.000 0.529 129 K N 1.402 121.821 120.400 0.033 0.000 2.130 129 K HA 0.669 4.997 4.320 0.013 0.000 0.268 129 K C -2.706 173.969 176.600 0.125 0.000 0.983 129 K CA -2.062 54.280 56.287 0.092 0.000 0.893 129 K CB 2.770 35.346 32.500 0.128 0.000 1.066 129 K HN 0.167 nan 8.250 nan 0.000 0.450 130 P HA 0.155 nan 4.420 nan 0.000 0.276 130 P C -0.697 176.635 177.300 0.052 0.000 1.244 130 P CA -0.497 62.706 63.100 0.171 0.000 0.801 130 P CB 0.842 32.636 31.700 0.156 0.000 1.006 131 L N 1.040 122.245 121.223 -0.030 0.000 2.322 131 L HA 0.428 4.776 4.340 0.013 0.000 0.279 131 L C 0.769 177.631 176.870 -0.013 0.000 1.036 131 L CA -0.706 53.981 54.840 -0.255 0.000 0.807 131 L CB 1.032 42.826 42.059 -0.442 0.000 1.226 131 L HN 0.284 nan 8.230 nan 0.000 0.433 132 E N 1.588 121.853 120.200 0.108 0.000 2.174 132 E HA 0.070 4.428 4.350 0.013 0.000 0.282 132 E C -0.266 176.388 176.600 0.090 0.000 0.992 132 E CA -0.678 55.787 56.400 0.109 0.000 0.803 132 E CB 1.579 31.367 29.700 0.148 0.000 1.090 132 E HN 0.494 nan 8.360 nan 0.000 0.396 133 D N 2.195 122.623 120.400 0.047 0.000 2.170 133 D HA -0.221 4.427 4.640 0.013 0.000 0.193 133 D C 1.394 177.730 176.300 0.060 0.000 1.004 133 D CA 1.459 55.481 54.000 0.037 0.000 0.860 133 D CB 0.168 40.975 40.800 0.013 0.000 0.931 133 D HN 0.424 nan 8.370 nan 0.000 0.448 134 Q N -0.274 119.566 119.800 0.067 0.000 2.378 134 Q HA 0.102 4.450 4.340 0.013 0.000 0.205 134 Q C 0.922 176.981 176.000 0.098 0.000 0.954 134 Q CA 0.145 55.993 55.803 0.075 0.000 0.901 134 Q CB 0.307 29.082 28.738 0.062 0.000 0.981 134 Q HN 0.376 nan 8.270 nan 0.000 0.483 135 L N 2.766 124.063 121.223 0.123 0.000 2.399 135 L HA 0.281 4.628 4.340 0.013 0.000 0.266 135 L C -2.040 174.899 176.870 0.114 0.000 1.114 135 L CA -1.941 52.977 54.840 0.130 0.000 0.804 135 L CB 0.769 42.931 42.059 0.172 0.000 1.146 135 L HN -0.086 nan 8.230 nan 0.000 0.451 136 P HA 0.123 nan 4.420 nan 0.000 0.278 136 P C 0.692 177.967 177.300 -0.042 0.000 1.238 136 P CA -0.458 62.610 63.100 -0.053 0.000 0.794 136 P CB 1.191 32.750 31.700 -0.236 0.000 0.955 137 L N 1.941 123.117 121.223 -0.080 0.000 2.081 137 L HA -0.165 4.183 4.340 0.013 0.000 0.212 137 L C 2.706 179.418 176.870 -0.265 0.000 1.080 137 L CA 2.223 57.006 54.840 -0.095 0.000 0.754 137 L CB -1.498 40.471 42.059 -0.150 0.000 0.893 137 L HN 0.557 nan 8.230 nan 0.000 0.433 138 G N -0.608 107.780 108.800 -0.688 0.000 2.501 138 G HA2 -0.273 3.695 3.960 0.013 0.000 0.220 138 G HA3 -0.273 3.695 3.960 0.013 0.000 0.220 138 G C 1.403 175.715 174.900 -0.981 0.000 1.114 138 G CA 0.458 44.742 45.100 -1.361 0.000 0.757 138 G HN 0.274 nan 8.290 nan 0.000 0.559 139 E N -0.270 119.595 120.200 -0.559 0.000 2.338 139 E HA -0.002 4.356 4.350 0.013 0.000 0.197 139 E C 0.879 177.174 176.600 -0.509 0.000 1.007 139 E CA 0.451 56.616 56.400 -0.393 0.000 0.849 139 E CB -0.170 29.285 29.700 -0.407 0.000 0.774 139 E HN 0.663 nan 8.360 nan 0.000 0.506 140 Y N -1.393 118.831 120.300 -0.127 0.000 2.607 140 Y HA 0.336 4.894 4.550 0.014 0.000 0.266 140 Y C 1.269 177.172 175.900 0.005 0.000 1.178 140 Y CA 0.027 58.119 58.100 -0.014 0.000 1.226 140 Y CB 0.634 39.099 38.460 0.008 0.000 1.144 140 Y HN 0.015 nan 8.280 nan 0.000 0.528 141 G N 1.460 110.261 108.800 0.002 0.000 2.323 141 G HA2 -0.299 3.669 3.960 0.013 0.000 0.292 141 G HA3 -0.299 3.669 3.960 0.013 0.000 0.292 141 G C -0.066 174.828 174.900 -0.010 0.000 1.040 141 G CA -0.076 45.037 45.100 0.021 0.000 0.942 141 G HN 0.341 nan 8.290 nan 0.000 0.506 142 L N -0.854 120.261 121.223 -0.180 0.000 2.397 142 L HA 0.460 4.808 4.340 0.013 0.000 0.271 142 L C 0.917 177.701 176.870 -0.144 0.000 1.148 142 L CA 0.183 54.840 54.840 -0.305 0.000 0.825 142 L CB 0.816 42.640 42.059 -0.391 0.000 1.117 142 L HN 0.222 nan 8.230 nan 0.000 0.456 143 K N 2.837 123.183 120.400 -0.089 0.000 2.378 143 K HA 0.511 4.839 4.320 0.013 0.000 0.244 143 K C -2.542 174.041 176.600 -0.028 0.000 1.039 143 K CA -1.929 54.341 56.287 -0.029 0.000 0.863 143 K CB 1.246 33.761 32.500 0.026 0.000 1.326 143 K HN 0.227 nan 8.250 nan 0.000 0.460 144 P HA -0.017 nan 4.420 nan 0.000 0.264 144 P C -0.192 177.113 177.300 0.007 0.000 1.183 144 P CA 0.597 63.694 63.100 -0.004 0.000 0.763 144 P CB 0.255 31.957 31.700 0.004 0.000 0.807 145 L N -0.406 120.819 121.223 0.003 0.000 4.367 145 L HA -0.264 4.084 4.340 0.013 0.000 0.424 145 L C 0.266 177.156 176.870 0.034 0.000 1.152 145 L CA 0.283 55.132 54.840 0.015 0.000 0.974 145 L CB -2.109 39.963 42.059 0.021 0.000 2.012 145 L HN 0.393 nan 8.230 nan 0.000 0.922 146 S N -0.328 115.384 115.700 0.021 0.000 2.579 146 S HA 0.300 4.778 4.470 0.013 0.000 0.275 146 S C 0.670 175.314 174.600 0.073 0.000 1.345 146 S CA 0.049 58.296 58.200 0.079 0.000 1.031 146 S CB 1.217 64.373 63.200 -0.072 0.000 0.892 146 S HN 0.217 nan 8.310 nan 0.000 0.529 147 T N 2.612 117.300 114.554 0.222 0.000 2.770 147 T HA 0.452 4.810 4.350 0.013 0.000 0.283 147 T C -0.465 174.414 174.700 0.298 0.000 0.988 147 T CA -0.466 61.729 62.100 0.157 0.000 0.957 147 T CB 0.943 69.894 68.868 0.138 0.000 0.930 147 T HN 0.295 nan 8.240 nan 0.000 0.443 148 V N 4.253 124.218 119.914 0.084 0.000 2.483 148 V HA 0.529 4.657 4.120 0.013 0.000 0.295 148 V C -0.659 175.461 176.094 0.044 0.000 1.035 148 V CA -0.820 61.570 62.300 0.150 0.000 0.896 148 V CB 1.108 32.900 31.823 -0.051 0.000 0.986 148 V HN 0.728 nan 8.190 nan 0.000 0.447 149 F N 3.673 123.614 119.950 -0.015 0.000 2.399 149 F HA 0.554 5.089 4.527 0.013 0.000 0.334 149 F C 0.400 176.117 175.800 -0.138 0.000 1.097 149 F CA -0.564 57.391 58.000 -0.074 0.000 1.076 149 F CB 1.574 40.535 39.000 -0.065 0.000 1.162 149 F HN 0.318 nan 8.300 nan 0.000 0.495 150 M N 3.536 123.087 119.600 -0.082 0.000 2.277 150 M HA 0.351 4.839 4.480 0.013 0.000 0.350 150 M C -1.011 175.145 176.300 -0.240 0.000 1.180 150 M CA -0.191 55.004 55.300 -0.176 0.000 1.103 150 M CB 0.523 32.932 32.600 -0.319 0.000 1.577 150 M HN 0.494 nan 8.290 nan 0.000 0.459 151 N N 5.516 123.949 118.700 -0.445 0.000 2.410 151 N HA 0.385 5.132 4.740 0.013 0.000 0.287 151 N C -1.522 173.617 175.510 -0.617 0.000 1.044 151 N CA -0.419 52.175 53.050 -0.760 0.000 0.881 151 N CB 1.942 39.412 38.487 -1.695 0.000 1.405 151 N HN 0.671 nan 8.380 nan 0.000 0.490 152 L N 1.925 122.971 121.223 -0.295 0.000 2.367 152 L HA 0.319 4.666 4.340 0.013 0.000 0.275 152 L C 1.458 178.365 176.870 0.061 0.000 1.129 152 L CA -0.239 54.564 54.840 -0.062 0.000 0.839 152 L CB 0.919 42.964 42.059 -0.023 0.000 1.133 152 L HN 0.285 nan 8.230 nan 0.000 0.453 153 R N 3.009 123.653 120.500 0.239 0.000 4.054 153 R HA 0.085 4.433 4.340 0.013 0.000 0.227 153 R C -0.153 176.273 176.300 0.211 0.000 1.902 153 R CA -0.300 56.028 56.100 0.380 0.000 1.590 153 R CB -0.534 29.981 30.300 0.358 0.000 1.245 153 R HN 0.419 nan 8.270 nan 0.000 0.647 154 L N 0.000 121.317 121.223 0.156 0.000 2.949 154 L HA 0.000 4.348 4.340 0.013 0.000 0.249 154 L CA 0.000 54.901 54.840 0.102 0.000 0.813 154 L CB 0.000 42.099 42.059 0.068 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502