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 2hyf_1_C DATA FIRST_RESID 2 DATA SEQUENCE TTPSXEDYIE QIYXLIEEKG YARVSDIAEA LAVHPSSVTK XVQKLDKDEY DATA SEQUENCE LIYEKYRGLV LTSKGKKIGK RLVYRHELLE QFLRIIGVDE EKIYNDVEGI DATA SEQUENCE EHHLSWNSID RIGDLVQYFE EDDARKKDLK SIQKKTE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.706 174.700 0.010 0.000 1.109 2 T CA 0.000 62.106 62.100 0.011 0.000 1.349 2 T CB 0.000 68.878 68.868 0.016 0.000 0.612 3 T N 1.962 116.522 114.554 0.011 0.000 2.888 3 T HA 0.415 4.764 4.350 -0.001 0.000 0.301 3 T C -2.254 172.471 174.700 0.042 0.000 1.001 3 T CA -1.151 60.965 62.100 0.027 0.000 1.147 3 T CB -0.155 68.730 68.868 0.029 0.000 0.931 3 T HN 0.154 nan 8.240 nan 0.000 0.541 4 P HA 0.124 nan 4.420 nan 0.000 0.261 4 P C 0.452 177.836 177.300 0.140 0.000 1.183 4 P CA -0.149 62.984 63.100 0.054 0.000 0.761 4 P CB 0.324 31.980 31.700 -0.074 0.000 0.785 8 D N 0.786 121.236 120.400 0.082 0.000 2.104 8 D HA -0.148 4.491 4.640 -0.001 0.000 0.194 8 D C 1.610 177.931 176.300 0.036 0.000 0.994 8 D CA 1.408 55.450 54.000 0.069 0.000 0.830 8 D CB -0.168 40.653 40.800 0.036 0.000 0.959 8 D HN 0.164 nan 8.370 nan 0.000 0.452 9 Y N 0.944 121.232 120.300 -0.021 0.000 2.089 9 Y HA -0.157 4.392 4.550 -0.001 0.000 0.282 9 Y C 2.498 178.393 175.900 -0.007 0.000 1.139 9 Y CA 0.681 58.768 58.100 -0.021 0.000 1.123 9 Y CB -0.333 38.100 38.460 -0.044 0.000 0.980 9 Y HN -0.051 nan 8.280 nan 0.000 0.493 10 I N 0.338 120.997 120.570 0.149 0.000 2.185 10 I HA -0.353 3.816 4.170 -0.001 0.000 0.246 10 I C 2.361 178.550 176.117 0.119 0.000 1.088 10 I CA 1.961 63.318 61.300 0.096 0.000 1.347 10 I CB -1.233 36.770 38.000 0.005 0.000 1.041 10 I HN 0.422 nan 8.210 nan 0.000 0.415 11 E N 0.446 120.695 120.200 0.082 0.000 2.107 11 E HA -0.272 4.077 4.350 -0.001 0.000 0.191 11 E C 2.171 178.825 176.600 0.091 0.000 0.982 11 E CA 0.957 57.406 56.400 0.082 0.000 0.809 11 E CB 0.099 29.820 29.700 0.035 0.000 0.756 11 E HN 0.320 nan 8.360 nan 0.000 0.459 12 Q N 0.975 120.796 119.800 0.035 0.000 2.079 12 Q HA -0.084 4.255 4.340 -0.001 0.000 0.200 12 Q C 1.981 177.997 176.000 0.027 0.000 0.974 12 Q CA 1.472 57.270 55.803 -0.008 0.000 0.840 12 Q CB -0.240 28.442 28.738 -0.094 0.000 0.898 12 Q HN 0.420 nan 8.270 nan 0.000 0.430 13 I N -0.432 120.179 120.570 0.069 0.000 2.142 13 I HA -0.229 3.940 4.170 -0.001 0.000 0.240 13 I C 1.282 177.451 176.117 0.086 0.000 1.078 13 I CA 0.654 62.002 61.300 0.081 0.000 1.343 13 I CB -0.430 37.642 38.000 0.121 0.000 1.046 13 I HN 0.206 nan 8.210 nan 0.000 0.405 17 I N 1.213 121.670 120.570 -0.188 0.000 2.286 17 I HA -0.175 3.994 4.170 -0.001 0.000 0.248 17 I C 2.353 178.341 176.117 -0.215 0.000 1.115 17 I CA 1.555 62.741 61.300 -0.189 0.000 1.392 17 I CB -0.533 37.362 38.000 -0.175 0.000 1.065 17 I HN 0.374 nan 8.210 nan 0.000 0.418 18 E N 0.459 120.503 120.200 -0.260 0.000 2.072 18 E HA -0.199 4.150 4.350 -0.001 0.000 0.190 18 E C 1.964 178.486 176.600 -0.130 0.000 0.982 18 E CA 0.918 57.194 56.400 -0.207 0.000 0.803 18 E CB 0.052 29.625 29.700 -0.213 0.000 0.755 18 E HN 0.579 nan 8.360 nan 0.000 0.453 19 E N 1.134 121.255 120.200 -0.132 0.000 2.021 19 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 19 E C 1.705 178.224 176.600 -0.135 0.000 0.971 19 E CA 0.587 56.922 56.400 -0.108 0.000 0.825 19 E CB 0.161 29.801 29.700 -0.100 0.000 0.788 19 E HN -0.019 nan 8.360 nan 0.000 0.460 20 K N -0.719 119.544 120.400 -0.229 0.000 2.439 20 K HA 0.031 4.350 4.320 -0.001 0.000 0.197 20 K C 1.158 177.569 176.600 -0.316 0.000 1.041 20 K CA 0.595 56.677 56.287 -0.341 0.000 0.970 20 K CB 0.287 32.392 32.500 -0.659 0.000 0.773 20 K HN 0.466 nan 8.250 nan 0.000 0.479 21 G N 0.935 109.604 108.800 -0.217 0.000 2.199 21 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.254 21 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.254 21 G C -0.104 174.822 174.900 0.044 0.000 0.982 21 G CA 0.723 45.794 45.100 -0.048 0.000 0.632 21 G HN 0.432 nan 8.290 nan 0.000 0.529 22 Y N -3.075 117.216 120.300 -0.015 0.000 2.689 22 Y HA 0.783 5.332 4.550 -0.002 0.000 0.333 22 Y C -0.510 175.394 175.900 0.007 0.000 1.208 22 Y CA -1.547 56.554 58.100 0.001 0.000 1.055 22 Y CB 0.759 39.228 38.460 0.015 0.000 1.304 22 Y HN 1.159 nan 8.280 nan 0.000 0.455 23 A N 2.291 125.232 122.820 0.201 0.000 2.385 23 A HA 0.808 5.127 4.320 -0.001 0.000 0.290 23 A C -1.072 176.647 177.584 0.225 0.000 1.094 23 A CA -0.947 51.163 52.037 0.121 0.000 0.729 23 A CB 1.008 20.043 19.000 0.059 0.000 1.194 23 A HN 0.756 nan 8.150 nan 0.000 0.442 24 R N 1.845 122.486 120.500 0.236 0.000 2.720 24 R HA 0.491 4.830 4.340 -0.001 0.000 0.272 24 R C 0.823 177.206 176.300 0.138 0.000 0.991 24 R CA -0.887 55.338 56.100 0.209 0.000 1.010 24 R CB 1.620 32.061 30.300 0.235 0.000 1.141 24 R HN 0.424 nan 8.270 nan 0.000 0.494 25 V N 1.070 121.062 119.914 0.130 0.000 2.252 25 V HA -0.319 3.800 4.120 -0.001 0.000 0.249 25 V C 2.329 178.475 176.094 0.088 0.000 1.056 25 V CA 2.666 65.022 62.300 0.094 0.000 1.022 25 V CB -0.608 31.277 31.823 0.103 0.000 0.641 25 V HN 1.012 nan 8.190 nan 0.000 0.445 26 S N -0.243 115.514 115.700 0.094 0.000 2.402 26 S HA -0.282 4.187 4.470 -0.001 0.000 0.233 26 S C 1.637 176.273 174.600 0.060 0.000 1.030 26 S CA 1.833 60.078 58.200 0.075 0.000 1.003 26 S CB -0.586 62.659 63.200 0.075 0.000 0.813 26 S HN 0.621 nan 8.310 nan 0.000 0.477 27 D N 1.691 122.132 120.400 0.069 0.000 2.123 27 D HA 0.110 4.749 4.640 -0.001 0.000 0.200 27 D C 1.935 178.241 176.300 0.009 0.000 0.976 27 D CA 0.954 54.977 54.000 0.039 0.000 0.831 27 D CB -0.361 40.465 40.800 0.043 0.000 0.974 27 D HN 0.464 nan 8.370 nan 0.000 0.469 28 I N 1.239 121.820 120.570 0.018 0.000 2.226 28 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 28 I C 2.491 178.582 176.117 -0.043 0.000 1.100 28 I CA 1.008 62.295 61.300 -0.022 0.000 1.374 28 I CB -0.234 37.781 38.000 0.025 0.000 1.057 28 I HN -0.089 nan 8.210 nan 0.000 0.413 29 A N 0.377 123.204 122.820 0.012 0.000 1.908 29 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 29 A C 2.255 179.843 177.584 0.007 0.000 1.181 29 A CA 1.837 53.889 52.037 0.025 0.000 0.627 29 A CB -0.595 18.441 19.000 0.061 0.000 0.818 29 A HN 0.442 nan 8.150 nan 0.000 0.445 30 E N -0.558 119.644 120.200 0.005 0.000 2.047 30 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 30 E C 2.365 178.952 176.600 -0.022 0.000 0.987 30 E CA 0.912 57.310 56.400 -0.002 0.000 0.799 30 E CB -0.248 29.452 29.700 0.001 0.000 0.752 30 E HN 0.610 nan 8.360 nan 0.000 0.449 31 A N 0.893 123.689 122.820 -0.040 0.000 1.898 31 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 31 A C 2.040 179.583 177.584 -0.069 0.000 1.181 31 A CA 1.028 53.030 52.037 -0.057 0.000 0.620 31 A CB -0.418 18.541 19.000 -0.069 0.000 0.819 31 A HN 0.153 nan 8.150 nan 0.000 0.442 32 L N -1.561 119.602 121.223 -0.100 0.000 2.591 32 L HA 0.280 4.619 4.340 -0.001 0.000 0.228 32 L C 1.291 178.125 176.870 -0.059 0.000 1.133 32 L CA 0.329 55.097 54.840 -0.119 0.000 0.880 32 L CB -0.383 41.520 42.059 -0.260 0.000 1.033 32 L HN 0.515 nan 8.230 nan 0.000 0.450 33 A N 0.768 123.572 122.820 -0.027 0.000 2.667 33 A HA -0.109 4.211 4.320 -0.001 0.000 0.298 33 A C 0.212 177.820 177.584 0.041 0.000 1.483 33 A CA 0.766 52.810 52.037 0.011 0.000 0.738 33 A CB -2.299 16.708 19.000 0.011 0.000 1.067 33 A HN 0.366 nan 8.150 nan 0.000 0.451 34 V N -3.216 116.733 119.914 0.057 0.000 3.102 34 V HA 0.728 4.848 4.120 -0.001 0.000 0.312 34 V C 0.265 176.481 176.094 0.204 0.000 1.135 34 V CA -1.023 61.338 62.300 0.100 0.000 1.022 34 V CB 1.391 33.249 31.823 0.058 0.000 1.056 34 V HN 0.542 nan 8.190 nan 0.000 0.436 35 H N 3.072 122.166 119.070 0.040 0.000 3.034 35 H HA 0.136 4.691 4.556 -0.001 0.000 0.324 35 H C -1.514 173.845 175.328 0.052 0.000 1.015 35 H CA -0.822 55.250 56.048 0.041 0.000 1.429 35 H CB 1.174 30.959 29.762 0.038 0.000 1.429 35 H HN 0.584 nan 8.280 nan 0.000 0.585 36 P HA -0.208 nan 4.420 nan 0.000 0.220 36 P C 1.404 178.774 177.300 0.117 0.000 1.144 36 P CA 1.437 64.606 63.100 0.115 0.000 0.800 36 P CB 0.194 31.943 31.700 0.081 0.000 0.772 37 S N -1.707 114.074 115.700 0.135 0.000 2.453 37 S HA 0.001 4.471 4.470 -0.001 0.000 0.231 37 S C 2.031 176.687 174.600 0.095 0.000 1.005 37 S CA 0.868 59.135 58.200 0.112 0.000 0.949 37 S CB -0.937 62.335 63.200 0.121 0.000 0.774 37 S HN 0.043 nan 8.310 nan 0.000 0.510 38 S N 0.927 116.696 115.700 0.116 0.000 2.425 38 S HA 0.140 4.609 4.470 -0.001 0.000 0.225 38 S C 1.795 176.447 174.600 0.086 0.000 1.024 38 S CA 0.757 59.007 58.200 0.084 0.000 0.951 38 S CB -0.211 63.041 63.200 0.087 0.000 0.796 38 S HN 0.426 nan 8.310 nan 0.000 0.498 39 V N 1.824 121.825 119.914 0.145 0.000 2.515 39 V HA -0.131 3.988 4.120 -0.001 0.000 0.250 39 V C 2.422 178.502 176.094 -0.023 0.000 1.058 39 V CA 1.812 64.228 62.300 0.194 0.000 1.064 39 V CB -1.144 30.809 31.823 0.217 0.000 0.675 39 V HN 0.472 nan 8.190 nan 0.000 0.461 40 T N -0.511 114.029 114.554 -0.023 0.000 2.674 40 T HA -0.109 4.240 4.350 -0.001 0.000 0.265 40 T C 1.108 175.752 174.700 -0.094 0.000 1.039 40 T CA 1.029 63.080 62.100 -0.082 0.000 1.150 40 T CB -0.087 68.811 68.868 0.050 0.000 0.864 40 T HN 0.465 nan 8.240 nan 0.000 0.427 44 Q N 0.484 120.201 119.800 -0.139 0.000 2.096 44 Q HA -0.084 4.255 4.340 -0.001 0.000 0.197 44 Q C 2.199 178.217 176.000 0.030 0.000 0.964 44 Q CA 1.621 57.457 55.803 0.054 0.000 0.838 44 Q CB -0.023 28.776 28.738 0.101 0.000 0.906 44 Q HN 0.464 nan 8.270 nan 0.000 0.444 45 K N 1.161 121.547 120.400 -0.022 0.000 2.063 45 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 45 K C 1.839 178.466 176.600 0.045 0.000 1.048 45 K CA 1.214 57.499 56.287 -0.004 0.000 0.928 45 K CB -0.172 32.301 32.500 -0.046 0.000 0.713 45 K HN 0.235 nan 8.250 nan 0.000 0.442 46 L N 1.006 122.246 121.223 0.028 0.000 2.275 46 L HA -0.140 4.199 4.340 -0.001 0.000 0.215 46 L C 2.492 179.458 176.870 0.159 0.000 1.119 46 L CA 1.110 56.035 54.840 0.141 0.000 0.790 46 L CB -0.397 41.690 42.059 0.047 0.000 0.919 46 L HN 0.336 nan 8.230 nan 0.000 0.443 47 D N 0.590 121.052 120.400 0.104 0.000 2.137 47 D HA -0.200 4.439 4.640 -0.001 0.000 0.202 47 D C 2.101 178.442 176.300 0.068 0.000 0.970 47 D CA 0.995 55.062 54.000 0.113 0.000 0.837 47 D CB 0.340 41.243 40.800 0.171 0.000 0.981 47 D HN 0.211 nan 8.370 nan 0.000 0.475 48 K N 0.274 120.709 120.400 0.058 0.000 2.057 48 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 48 K C 1.257 177.855 176.600 -0.003 0.000 1.050 48 K CA 1.422 57.725 56.287 0.026 0.000 0.935 48 K CB 0.113 32.629 32.500 0.027 0.000 0.715 48 K HN -0.062 nan 8.250 nan 0.000 0.439 49 D N 1.272 121.681 120.400 0.014 0.000 2.378 49 D HA -0.066 4.573 4.640 -0.001 0.000 0.227 49 D C -0.498 175.630 176.300 -0.287 0.000 1.012 49 D CA 0.629 54.582 54.000 -0.079 0.000 0.905 49 D CB 0.068 40.923 40.800 0.092 0.000 0.895 49 D HN 0.294 nan 8.370 nan 0.000 0.532 50 E N -1.348 118.770 120.200 -0.136 0.000 2.416 50 E HA -0.264 4.085 4.350 -0.001 0.000 0.249 50 E C -0.168 176.324 176.600 -0.180 0.000 1.124 50 E CA 0.117 56.433 56.400 -0.139 0.000 0.732 50 E CB -1.938 27.669 29.700 -0.156 0.000 1.286 50 E HN 0.531 nan 8.360 nan 0.000 0.394 51 Y N -0.843 119.473 120.300 0.026 0.000 2.497 51 Y HA 0.201 4.751 4.550 -0.001 0.000 0.265 51 Y C 0.911 176.842 175.900 0.050 0.000 1.111 51 Y CA 0.178 58.299 58.100 0.035 0.000 1.288 51 Y CB 0.606 39.085 38.460 0.031 0.000 1.082 51 Y HN 0.234 nan 8.280 nan 0.000 0.536 52 L N -2.983 118.353 121.223 0.188 0.000 2.838 52 L HA 0.564 4.903 4.340 -0.001 0.000 0.266 52 L C -1.536 175.408 176.870 0.124 0.000 1.040 52 L CA -1.660 53.268 54.840 0.147 0.000 0.906 52 L CB 1.267 43.416 42.059 0.150 0.000 1.501 52 L HN -0.260 nan 8.230 nan 0.000 0.407 53 I N 1.888 122.531 120.570 0.122 0.000 2.328 53 I HA 0.327 4.496 4.170 -0.001 0.000 0.287 53 I C -1.124 175.105 176.117 0.187 0.000 1.012 53 I CA -0.395 60.977 61.300 0.120 0.000 1.195 53 I CB 1.275 39.324 38.000 0.081 0.000 1.350 53 I HN 0.578 nan 8.210 nan 0.000 0.464 54 Y N 7.043 127.361 120.300 0.029 0.000 2.613 54 Y HA 0.245 4.794 4.550 -0.002 0.000 0.354 54 Y C -0.006 175.896 175.900 0.004 0.000 1.063 54 Y CA -1.126 56.989 58.100 0.025 0.000 1.384 54 Y CB 0.099 38.569 38.460 0.017 0.000 1.199 54 Y HN 0.529 nan 8.280 nan 0.000 0.517 55 E N 5.313 125.609 120.200 0.161 0.000 2.026 55 E HA 0.077 4.426 4.350 -0.001 0.000 0.253 55 E C -0.221 176.305 176.600 -0.124 0.000 1.056 55 E CA -0.744 55.632 56.400 -0.039 0.000 0.927 55 E CB 0.462 30.184 29.700 0.036 0.000 1.172 55 E HN 0.374 nan 8.360 nan 0.000 0.445 56 K N 1.035 121.137 120.400 -0.496 0.000 2.548 56 K HA -0.211 4.109 4.320 -0.001 0.000 0.277 56 K C -0.203 176.258 176.600 -0.231 0.000 1.001 56 K CA 1.227 57.192 56.287 -0.537 0.000 1.102 56 K CB -0.202 31.822 32.500 -0.794 0.000 0.848 56 K HN 0.586 nan 8.250 nan 0.000 0.487 57 Y N 0.102 120.401 120.300 -0.001 0.000 4.894 57 Y HA -0.449 4.100 4.550 -0.001 0.000 0.270 57 Y C 1.365 177.272 175.900 0.013 0.000 0.930 57 Y CA 1.031 59.136 58.100 0.008 0.000 1.814 57 Y CB -0.905 37.544 38.460 -0.019 0.000 1.235 57 Y HN 0.667 nan 8.280 nan 0.000 0.480 58 R N -0.005 120.598 120.500 0.171 0.000 2.302 58 R HA 0.504 4.844 4.340 -0.001 0.000 0.187 58 R C 0.931 177.301 176.300 0.117 0.000 0.904 58 R CA 0.688 56.851 56.100 0.105 0.000 1.105 58 R CB 1.406 31.750 30.300 0.073 0.000 1.239 58 R HN 0.280 nan 8.270 nan 0.000 0.620 59 G N 0.072 108.975 108.800 0.171 0.000 2.362 59 G HA2 0.184 4.143 3.960 -0.001 0.000 0.288 59 G HA3 0.184 4.143 3.960 -0.001 0.000 0.288 59 G C -2.229 172.801 174.900 0.215 0.000 1.305 59 G CA -1.045 44.177 45.100 0.203 0.000 0.910 59 G HN -0.078 nan 8.290 nan 0.000 0.518 60 L N 0.186 121.520 121.223 0.186 0.000 2.307 60 L HA 0.729 5.068 4.340 -0.001 0.000 0.284 60 L C 0.228 177.178 176.870 0.133 0.000 1.023 60 L CA -0.898 54.039 54.840 0.161 0.000 0.810 60 L CB 1.574 43.707 42.059 0.123 0.000 1.231 60 L HN 0.479 nan 8.230 nan 0.000 0.423 61 V N 4.713 124.702 119.914 0.124 0.000 2.407 61 V HA 0.419 4.538 4.120 -0.001 0.000 0.291 61 V C 0.198 176.355 176.094 0.106 0.000 1.018 61 V CA -0.754 61.607 62.300 0.101 0.000 0.842 61 V CB 1.655 33.530 31.823 0.087 0.000 0.996 61 V HN 0.508 nan 8.190 nan 0.000 0.426 62 L N 4.403 125.691 121.223 0.108 0.000 2.439 62 L HA 0.388 4.727 4.340 -0.001 0.000 0.269 62 L C 1.067 178.003 176.870 0.110 0.000 1.179 62 L CA 0.040 54.959 54.840 0.132 0.000 0.828 62 L CB 1.205 43.366 42.059 0.170 0.000 1.106 62 L HN 0.820 nan 8.230 nan 0.000 0.467 63 T N -2.255 112.365 114.554 0.110 0.000 2.881 63 T HA 0.143 4.493 4.350 -0.001 0.000 0.278 63 T C 1.254 176.003 174.700 0.083 0.000 0.982 63 T CA -0.237 61.909 62.100 0.075 0.000 0.989 63 T CB 1.462 70.358 68.868 0.047 0.000 1.058 63 T HN 0.704 nan 8.240 nan 0.000 0.529 64 S N 0.403 116.137 115.700 0.057 0.000 2.407 64 S HA -0.264 4.205 4.470 -0.001 0.000 0.235 64 S C 1.848 176.487 174.600 0.064 0.000 1.036 64 S CA 1.463 59.697 58.200 0.057 0.000 1.013 64 S CB -0.702 62.517 63.200 0.031 0.000 0.820 64 S HN 0.841 nan 8.310 nan 0.000 0.476 65 K N 1.499 121.935 120.400 0.060 0.000 2.001 65 K HA 0.001 4.320 4.320 -0.001 0.000 0.208 65 K C 2.435 179.146 176.600 0.186 0.000 1.048 65 K CA 1.296 57.635 56.287 0.085 0.000 0.932 65 K CB -0.977 31.526 32.500 0.006 0.000 0.715 65 K HN 0.442 nan 8.250 nan 0.000 0.437 66 G N 1.065 110.006 108.800 0.235 0.000 2.418 66 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 66 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 66 G C 1.461 176.466 174.900 0.175 0.000 1.158 66 G CA 0.909 46.158 45.100 0.250 0.000 0.771 66 G HN 0.287 nan 8.290 nan 0.000 0.545 67 K N 0.270 120.778 120.400 0.180 0.000 2.057 67 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 67 K C 2.447 179.099 176.600 0.086 0.000 1.049 67 K CA 1.461 57.879 56.287 0.218 0.000 0.931 67 K CB -0.142 32.474 32.500 0.194 0.000 0.714 67 K HN 0.282 nan 8.250 nan 0.000 0.440 68 K N 0.679 121.110 120.400 0.052 0.000 2.097 68 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 68 K C 1.975 178.538 176.600 -0.062 0.000 1.049 68 K CA 1.265 57.546 56.287 -0.010 0.000 0.933 68 K CB -0.027 32.471 32.500 -0.004 0.000 0.717 68 K HN 0.124 nan 8.250 nan 0.000 0.442 69 I N 0.344 120.900 120.570 -0.024 0.000 2.163 69 I HA -0.176 3.994 4.170 -0.001 0.000 0.240 69 I C 2.452 178.496 176.117 -0.122 0.000 1.081 69 I CA 1.443 62.718 61.300 -0.043 0.000 1.353 69 I CB -0.509 37.497 38.000 0.011 0.000 1.054 69 I HN 0.359 nan 8.210 nan 0.000 0.407 70 G N 0.446 109.119 108.800 -0.211 0.000 2.402 70 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.216 70 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.216 70 G C 1.699 176.029 174.900 -0.950 0.000 1.162 70 G CA 0.619 45.435 45.100 -0.474 0.000 0.777 70 G HN 0.268 nan 8.290 nan 0.000 0.539 71 K N 0.369 120.069 120.400 -1.168 0.000 2.103 71 K HA -0.111 4.208 4.320 -0.001 0.000 0.207 71 K C 2.504 178.972 176.600 -0.218 0.000 1.048 71 K CA 1.188 57.040 56.287 -0.726 0.000 0.930 71 K CB -0.188 32.173 32.500 -0.231 0.000 0.716 71 K HN 0.253 nan 8.250 nan 0.000 0.444 72 R N 0.541 120.949 120.500 -0.153 0.000 2.066 72 R HA -0.062 4.278 4.340 -0.001 0.000 0.232 72 R C 2.467 178.897 176.300 0.217 0.000 1.131 72 R CA 1.208 57.325 56.100 0.028 0.000 0.955 72 R CB -0.255 29.989 30.300 -0.093 0.000 0.851 72 R HN 0.200 nan 8.270 nan 0.000 0.432 73 L N 0.231 121.515 121.223 0.102 0.000 2.079 73 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 73 L C 2.438 179.377 176.870 0.114 0.000 1.081 73 L CA 0.988 55.919 54.840 0.151 0.000 0.752 73 L CB -0.333 41.770 42.059 0.073 0.000 0.896 73 L HN 0.085 nan 8.230 nan 0.000 0.433 74 V N -1.075 118.867 119.914 0.047 0.000 2.358 74 V HA -0.327 3.792 4.120 -0.001 0.000 0.246 74 V C 2.220 178.413 176.094 0.165 0.000 1.047 74 V CA 1.794 64.151 62.300 0.095 0.000 1.035 74 V CB -0.636 31.254 31.823 0.112 0.000 0.658 74 V HN 0.424 nan 8.190 nan 0.000 0.452 75 Y N 1.520 121.876 120.300 0.094 0.000 2.081 75 Y HA -0.336 4.214 4.550 -0.000 0.000 0.280 75 Y C 2.763 178.736 175.900 0.121 0.000 1.163 75 Y CA 2.485 60.655 58.100 0.117 0.000 1.135 75 Y CB -0.397 38.138 38.460 0.126 0.000 0.970 75 Y HN 0.105 nan 8.280 nan 0.000 0.498 76 R N -1.238 119.286 120.500 0.040 0.000 2.091 76 R HA -0.250 4.089 4.340 -0.001 0.000 0.238 76 R C 2.330 178.514 176.300 -0.193 0.000 1.136 76 R CA 1.970 57.971 56.100 -0.165 0.000 0.959 76 R CB -0.689 29.530 30.300 -0.135 0.000 0.856 76 R HN 0.615 nan 8.270 nan 0.000 0.437 77 H N 0.422 119.395 119.070 -0.162 0.000 2.321 77 H HA -0.072 4.483 4.556 -0.001 0.000 0.300 77 H C 1.816 177.070 175.328 -0.124 0.000 1.087 77 H CA 2.112 58.072 56.048 -0.147 0.000 1.319 77 H CB 0.176 29.889 29.762 -0.082 0.000 1.379 77 H HN 0.252 nan 8.280 nan 0.000 0.501 78 E N 0.258 120.475 120.200 0.029 0.000 2.058 78 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 78 E C 2.362 178.886 176.600 -0.128 0.000 0.997 78 E CA 0.962 57.354 56.400 -0.013 0.000 0.801 78 E CB -0.547 29.164 29.700 0.019 0.000 0.746 78 E HN 0.388 nan 8.360 nan 0.000 0.450 79 L N 1.213 122.271 121.223 -0.275 0.000 1.970 79 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 79 L C 2.397 179.180 176.870 -0.145 0.000 1.071 79 L CA 1.546 56.215 54.840 -0.285 0.000 0.751 79 L CB -0.814 40.910 42.059 -0.559 0.000 0.889 79 L HN 0.069 nan 8.230 nan 0.000 0.432 80 L N -0.805 120.307 121.223 -0.185 0.000 2.127 80 L HA -0.224 4.115 4.340 -0.001 0.000 0.211 80 L C 2.517 179.359 176.870 -0.047 0.000 1.089 80 L CA 1.388 56.175 54.840 -0.088 0.000 0.757 80 L CB -0.581 41.360 42.059 -0.197 0.000 0.899 80 L HN 0.415 nan 8.230 nan 0.000 0.434 81 E N -0.041 120.070 120.200 -0.149 0.000 2.046 81 E HA -0.246 4.103 4.350 -0.001 0.000 0.190 81 E C 2.150 178.717 176.600 -0.055 0.000 0.982 81 E CA 1.179 57.501 56.400 -0.130 0.000 0.800 81 E CB -0.056 29.556 29.700 -0.146 0.000 0.756 81 E HN 0.599 nan 8.360 nan 0.000 0.449 82 Q N 0.408 120.195 119.800 -0.020 0.000 2.364 82 Q HA -0.164 4.175 4.340 -0.001 0.000 0.207 82 Q C 1.898 177.932 176.000 0.057 0.000 0.970 82 Q CA 0.846 56.656 55.803 0.010 0.000 0.888 82 Q CB -0.255 28.498 28.738 0.025 0.000 0.951 82 Q HN 0.218 nan 8.270 nan 0.000 0.469 83 F N 1.732 121.629 119.950 -0.088 0.000 2.074 83 F HA -0.037 4.489 4.527 -0.001 0.000 0.293 83 F C 1.715 177.457 175.800 -0.098 0.000 1.116 83 F CA 1.123 59.077 58.000 -0.077 0.000 1.212 83 F CB -0.536 38.413 39.000 -0.085 0.000 0.998 83 F HN 0.031 nan 8.300 nan 0.000 0.471 84 L N 0.211 121.181 121.223 -0.423 0.000 2.081 84 L HA -0.258 4.082 4.340 -0.001 0.000 0.212 84 L C 2.786 179.445 176.870 -0.352 0.000 1.080 84 L CA 1.896 56.414 54.840 -0.536 0.000 0.754 84 L CB -0.778 41.103 42.059 -0.298 0.000 0.893 84 L HN 0.205 nan 8.230 nan 0.000 0.433 85 R N 0.190 120.564 120.500 -0.209 0.000 2.075 85 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 85 R C 2.364 178.566 176.300 -0.163 0.000 1.126 85 R CA 1.090 57.101 56.100 -0.148 0.000 0.963 85 R CB 0.009 30.260 30.300 -0.083 0.000 0.858 85 R HN 0.203 nan 8.270 nan 0.000 0.435 86 I N 1.819 122.296 120.570 -0.156 0.000 2.127 86 I HA -0.285 3.884 4.170 -0.001 0.000 0.241 86 I C 2.192 178.121 176.117 -0.313 0.000 1.075 86 I CA 1.573 62.769 61.300 -0.174 0.000 1.334 86 I CB -0.733 37.214 38.000 -0.089 0.000 1.040 86 I HN 0.334 nan 8.210 nan 0.000 0.405 87 I N -1.057 119.273 120.570 -0.400 0.000 3.605 87 I HA 0.266 4.435 4.170 -0.001 0.000 0.301 87 I C 1.211 177.150 176.117 -0.296 0.000 1.267 87 I CA 0.668 61.718 61.300 -0.416 0.000 1.236 87 I CB -0.701 37.020 38.000 -0.464 0.000 1.010 87 I HN 0.341 nan 8.210 nan 0.000 0.491 88 G N 1.082 109.737 108.800 -0.242 0.000 2.136 88 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.242 88 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.242 88 G C 0.165 174.971 174.900 -0.156 0.000 0.989 88 G CA 0.091 45.088 45.100 -0.172 0.000 0.682 88 G HN 0.325 nan 8.290 nan 0.000 0.522 89 V N 1.192 120.994 119.914 -0.188 0.000 2.740 89 V HA 0.271 4.391 4.120 -0.001 0.000 0.303 89 V C 1.054 177.084 176.094 -0.107 0.000 1.054 89 V CA 0.188 62.396 62.300 -0.154 0.000 1.106 89 V CB 1.356 33.067 31.823 -0.185 0.000 0.957 89 V HN 0.499 nan 8.190 nan 0.000 0.486 90 D N 3.218 123.569 120.400 -0.082 0.000 2.412 90 D HA -0.047 4.592 4.640 -0.001 0.000 0.257 90 D C 1.086 177.356 176.300 -0.050 0.000 1.217 90 D CA 0.132 54.097 54.000 -0.058 0.000 0.897 90 D CB 1.025 41.797 40.800 -0.046 0.000 1.132 90 D HN 0.643 nan 8.370 nan 0.000 0.493 91 E N 3.018 123.193 120.200 -0.043 0.000 2.136 91 E HA -0.278 4.071 4.350 -0.001 0.000 0.202 91 E C 1.206 177.799 176.600 -0.012 0.000 1.019 91 E CA 1.792 58.174 56.400 -0.029 0.000 0.819 91 E CB 0.066 29.752 29.700 -0.024 0.000 0.739 91 E HN 0.701 nan 8.360 nan 0.000 0.458 92 E N -0.544 119.650 120.200 -0.011 0.000 2.463 92 E HA -0.147 4.203 4.350 -0.001 0.000 0.201 92 E C 1.257 177.864 176.600 0.012 0.000 1.045 92 E CA 0.683 57.084 56.400 0.001 0.000 0.872 92 E CB 0.045 29.742 29.700 -0.005 0.000 0.797 92 E HN 0.228 nan 8.360 nan 0.000 0.538 93 K N -0.274 120.125 120.400 -0.003 0.000 2.402 93 K HA 0.209 4.528 4.320 -0.001 0.000 0.203 93 K C 1.724 178.314 176.600 -0.017 0.000 1.077 93 K CA -0.156 56.127 56.287 -0.006 0.000 1.051 93 K CB 0.633 33.117 32.500 -0.028 0.000 0.907 93 K HN 0.028 nan 8.250 nan 0.000 0.554 94 I N 0.726 121.285 120.570 -0.018 0.000 2.142 94 I HA -0.330 3.839 4.170 -0.001 0.000 0.240 94 I C 2.346 178.438 176.117 -0.040 0.000 1.078 94 I CA 1.656 62.928 61.300 -0.047 0.000 1.343 94 I CB -0.286 37.685 38.000 -0.048 0.000 1.046 94 I HN 0.151 nan 8.210 nan 0.000 0.405 95 Y N 2.408 122.666 120.300 -0.071 0.000 2.097 95 Y HA -0.301 4.248 4.550 -0.001 0.000 0.282 95 Y C 2.514 178.385 175.900 -0.047 0.000 1.152 95 Y CA 1.858 59.924 58.100 -0.056 0.000 1.136 95 Y CB -0.410 38.051 38.460 0.001 0.000 0.975 95 Y HN 0.176 nan 8.280 nan 0.000 0.498 96 N N 0.709 119.447 118.700 0.063 0.000 2.061 96 N HA -0.205 4.535 4.740 -0.001 0.000 0.193 96 N C 1.424 176.848 175.510 -0.144 0.000 1.030 96 N CA 1.801 54.834 53.050 -0.028 0.000 0.856 96 N CB -0.680 37.843 38.487 0.059 0.000 1.023 96 N HN 0.469 nan 8.380 nan 0.000 0.424 97 D N 0.406 120.736 120.400 -0.117 0.000 2.097 97 D HA -0.071 4.568 4.640 -0.001 0.000 0.195 97 D C 2.135 178.325 176.300 -0.182 0.000 0.989 97 D CA 0.505 54.432 54.000 -0.121 0.000 0.827 97 D CB -0.334 40.406 40.800 -0.099 0.000 0.966 97 D HN -0.012 nan 8.370 nan 0.000 0.456 98 V N 0.642 120.400 119.914 -0.260 0.000 2.295 98 V HA -0.219 3.900 4.120 -0.001 0.000 0.246 98 V C 2.393 178.252 176.094 -0.392 0.000 1.049 98 V CA 1.645 63.744 62.300 -0.336 0.000 1.024 98 V CB -0.395 31.154 31.823 -0.458 0.000 0.648 98 V HN 0.099 nan 8.190 nan 0.000 0.447 99 E N 0.769 120.664 120.200 -0.508 0.000 2.118 99 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 99 E C 2.172 178.609 176.600 -0.271 0.000 0.992 99 E CA 1.634 57.767 56.400 -0.445 0.000 0.804 99 E CB -0.779 28.542 29.700 -0.632 0.000 0.741 99 E HN 0.513 nan 8.360 nan 0.000 0.458 100 G N 0.474 109.148 108.800 -0.209 0.000 2.394 100 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.215 100 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.215 100 G C 1.571 176.380 174.900 -0.152 0.000 1.165 100 G CA 1.033 46.061 45.100 -0.120 0.000 0.784 100 G HN 0.454 nan 8.290 nan 0.000 0.535 101 I N -0.574 119.897 120.570 -0.165 0.000 3.603 101 I HA 0.225 4.395 4.170 -0.001 0.000 0.297 101 I C 2.181 178.151 176.117 -0.246 0.000 1.269 101 I CA 1.015 62.229 61.300 -0.144 0.000 1.361 101 I CB -0.098 37.854 38.000 -0.081 0.000 1.063 101 I HN 0.324 nan 8.210 nan 0.000 0.448 102 E N 0.311 120.307 120.200 -0.340 0.000 2.401 102 E HA -0.219 4.131 4.350 -0.001 0.000 0.199 102 E C 0.965 177.273 176.600 -0.485 0.000 1.023 102 E CA 1.098 57.246 56.400 -0.420 0.000 0.859 102 E CB -0.526 28.906 29.700 -0.447 0.000 0.780 102 E HN 0.620 nan 8.360 nan 0.000 0.523 103 H N -0.421 118.419 119.070 -0.384 0.000 2.542 103 H HA 0.221 4.776 4.556 -0.001 0.000 0.283 103 H C -0.082 175.059 175.328 -0.312 0.000 1.059 103 H CA 0.266 56.097 56.048 -0.361 0.000 1.162 103 H CB 0.318 29.848 29.762 -0.386 0.000 1.539 103 H HN 0.453 nan 8.280 nan 0.000 0.543 104 H N -0.355 118.708 119.070 -0.013 0.000 2.665 104 H HA 0.329 4.884 4.556 -0.001 0.000 0.248 104 H C -0.325 174.958 175.328 -0.074 0.000 1.175 104 H CA -0.060 55.973 56.048 -0.026 0.000 0.952 104 H CB 1.172 30.925 29.762 -0.014 0.000 1.883 104 H HN -0.018 nan 8.280 nan 0.000 0.623 105 L N 2.017 123.204 121.223 -0.059 0.000 2.385 105 L HA 0.328 4.668 4.340 -0.001 0.000 0.273 105 L C 0.211 176.970 176.870 -0.185 0.000 0.990 105 L CA -0.969 53.797 54.840 -0.122 0.000 0.821 105 L CB 1.962 43.904 42.059 -0.195 0.000 1.279 105 L HN 0.261 nan 8.230 nan 0.000 0.412 106 S N 0.460 116.102 115.700 -0.097 0.000 2.566 106 S HA -0.019 4.450 4.470 -0.001 0.000 0.280 106 S C 0.509 175.037 174.600 -0.120 0.000 1.343 106 S CA -0.170 58.004 58.200 -0.044 0.000 1.036 106 S CB 0.413 63.624 63.200 0.018 0.000 0.866 106 S HN 0.617 nan 8.310 nan 0.000 0.526 107 W N 1.313 122.624 121.300 0.018 0.000 2.611 107 W HA 0.030 4.690 4.660 0.000 0.000 0.251 107 W C 2.338 178.864 176.519 0.013 0.000 1.265 107 W CA 0.772 58.130 57.345 0.022 0.000 1.295 107 W CB -0.588 28.889 29.460 0.029 0.000 1.129 107 W HN 0.860 nan 8.180 nan 0.000 0.630 108 N N -0.440 118.350 118.700 0.150 0.000 2.106 108 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 108 N C 1.793 177.317 175.510 0.022 0.000 1.029 108 N CA 2.182 55.284 53.050 0.088 0.000 0.848 108 N CB -0.536 37.986 38.487 0.058 0.000 1.007 108 N HN -0.173 nan 8.380 nan 0.000 0.423 109 S N 0.205 115.885 115.700 -0.032 0.000 2.370 109 S HA -0.063 4.406 4.470 -0.001 0.000 0.226 109 S C 1.838 176.367 174.600 -0.117 0.000 1.033 109 S CA 0.928 59.076 58.200 -0.087 0.000 1.011 109 S CB -0.302 62.829 63.200 -0.115 0.000 0.852 109 S HN 0.323 nan 8.310 nan 0.000 0.457 110 I N 2.376 122.869 120.570 -0.129 0.000 2.127 110 I HA -0.190 3.980 4.170 -0.001 0.000 0.241 110 I C 2.018 178.146 176.117 0.018 0.000 1.075 110 I CA 1.469 62.695 61.300 -0.122 0.000 1.334 110 I CB -1.645 36.241 38.000 -0.191 0.000 1.040 110 I HN 0.248 nan 8.210 nan 0.000 0.405 111 D N 0.689 121.154 120.400 0.108 0.000 2.116 111 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 111 D C 2.286 178.614 176.300 0.046 0.000 0.998 111 D CA 1.126 55.199 54.000 0.122 0.000 0.836 111 D CB -0.242 40.629 40.800 0.118 0.000 0.951 111 D HN 0.216 nan 8.370 nan 0.000 0.449 112 R N 0.505 121.002 120.500 -0.004 0.000 2.092 112 R HA 0.033 4.372 4.340 -0.001 0.000 0.231 112 R C 2.544 178.792 176.300 -0.088 0.000 1.119 112 R CA 0.204 56.280 56.100 -0.040 0.000 0.970 112 R CB -0.807 29.460 30.300 -0.056 0.000 0.864 112 R HN 0.347 nan 8.270 nan 0.000 0.440 113 I N -0.199 120.277 120.570 -0.157 0.000 2.315 113 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 113 I C 2.260 178.284 176.117 -0.155 0.000 1.117 113 I CA 1.403 62.525 61.300 -0.298 0.000 1.404 113 I CB -0.522 37.197 38.000 -0.468 0.000 1.071 113 I HN 0.231 nan 8.210 nan 0.000 0.419 114 G N 0.248 109.021 108.800 -0.046 0.000 2.408 114 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.217 114 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.217 114 G C 1.263 176.206 174.900 0.072 0.000 1.150 114 G CA 0.643 45.775 45.100 0.053 0.000 0.776 114 G HN 0.285 nan 8.290 nan 0.000 0.542 115 D N 0.101 120.529 120.400 0.047 0.000 2.144 115 D HA -0.069 4.570 4.640 -0.001 0.000 0.200 115 D C 2.381 178.724 176.300 0.072 0.000 0.978 115 D CA 0.438 54.470 54.000 0.053 0.000 0.833 115 D CB -0.103 40.710 40.800 0.022 0.000 0.961 115 D HN 0.229 nan 8.370 nan 0.000 0.470 116 L N 0.653 121.902 121.223 0.044 0.000 2.056 116 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 116 L C 2.290 179.325 176.870 0.276 0.000 1.078 116 L CA 1.166 56.074 54.840 0.114 0.000 0.749 116 L CB -0.367 41.716 42.059 0.041 0.000 0.901 116 L HN -0.152 nan 8.230 nan 0.000 0.433 117 V N -0.578 119.455 119.914 0.198 0.000 2.490 117 V HA -0.300 3.819 4.120 -0.001 0.000 0.250 117 V C 2.526 178.752 176.094 0.219 0.000 1.061 117 V CA 1.674 64.121 62.300 0.245 0.000 1.064 117 V CB -0.588 31.324 31.823 0.149 0.000 0.670 117 V HN 0.581 nan 8.190 nan 0.000 0.461 118 Q N -0.125 119.773 119.800 0.163 0.000 2.030 118 Q HA -0.266 4.074 4.340 -0.001 0.000 0.204 118 Q C 2.075 178.147 176.000 0.120 0.000 0.986 118 Q CA 2.384 58.263 55.803 0.126 0.000 0.843 118 Q CB -0.704 28.096 28.738 0.104 0.000 0.904 118 Q HN 0.661 nan 8.270 nan 0.000 0.420 119 Y N 0.073 120.358 120.300 -0.026 0.000 1.979 119 Y HA -0.328 4.221 4.550 -0.001 0.000 0.262 119 Y C 1.803 177.599 175.900 -0.174 0.000 1.142 119 Y CA 2.516 60.520 58.100 -0.161 0.000 1.096 119 Y CB -0.870 37.395 38.460 -0.326 0.000 0.958 119 Y HN 0.263 nan 8.280 nan 0.000 0.484 120 F N 0.378 120.407 119.950 0.132 0.000 2.250 120 F HA -0.203 4.324 4.527 -0.001 0.000 0.301 120 F C 2.353 178.137 175.800 -0.028 0.000 1.077 120 F CA 1.457 59.465 58.000 0.015 0.000 1.348 120 F CB -0.270 38.805 39.000 0.125 0.000 1.040 120 F HN 0.170 nan 8.300 nan 0.000 0.509 121 E N 0.328 120.619 120.200 0.152 0.000 2.208 121 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 121 E C 1.700 178.311 176.600 0.018 0.000 0.988 121 E CA 0.739 57.193 56.400 0.089 0.000 0.828 121 E CB -0.287 29.470 29.700 0.095 0.000 0.763 121 E HN 0.552 nan 8.360 nan 0.000 0.478 122 E N 0.553 120.729 120.200 -0.040 0.000 2.511 122 E HA -0.047 4.302 4.350 -0.001 0.000 0.196 122 E C -0.354 176.188 176.600 -0.097 0.000 1.066 122 E CA 0.196 56.554 56.400 -0.069 0.000 0.871 122 E CB 0.243 29.889 29.700 -0.090 0.000 0.863 122 E HN -0.030 nan 8.360 nan 0.000 0.520 123 D N -0.528 119.808 120.400 -0.108 0.000 2.369 123 D HA 0.006 4.645 4.640 -0.001 0.000 0.212 123 D C -0.252 176.019 176.300 -0.048 0.000 1.326 123 D CA -0.287 53.656 54.000 -0.095 0.000 0.933 123 D CB 0.676 41.383 40.800 -0.155 0.000 1.516 123 D HN -0.221 nan 8.370 nan 0.000 0.557 124 D N 2.247 122.641 120.400 -0.009 0.000 2.271 124 D HA -0.182 4.457 4.640 -0.001 0.000 0.207 124 D C 1.730 178.045 176.300 0.025 0.000 0.983 124 D CA 1.119 55.131 54.000 0.020 0.000 0.878 124 D CB 0.250 41.058 40.800 0.013 0.000 0.920 124 D HN 0.497 nan 8.370 nan 0.000 0.479 125 A N 0.988 123.808 122.820 0.001 0.000 1.969 125 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 125 A C 2.211 179.816 177.584 0.034 0.000 1.169 125 A CA 0.777 52.819 52.037 0.009 0.000 0.635 125 A CB -0.253 18.741 19.000 -0.010 0.000 0.810 125 A HN 0.113 nan 8.150 nan 0.000 0.445 126 R N -0.140 120.369 120.500 0.014 0.000 2.073 126 R HA -0.046 4.293 4.340 -0.001 0.000 0.229 126 R C 2.054 178.546 176.300 0.321 0.000 1.120 126 R CA 1.512 57.656 56.100 0.073 0.000 0.967 126 R CB -0.203 29.957 30.300 -0.234 0.000 0.862 126 R HN 0.476 nan 8.270 nan 0.000 0.436 127 K N 0.447 121.021 120.400 0.290 0.000 2.097 127 K HA -0.136 4.184 4.320 -0.001 0.000 0.205 127 K C 2.010 178.675 176.600 0.108 0.000 1.050 127 K CA 1.002 57.420 56.287 0.218 0.000 0.938 127 K CB -0.021 32.550 32.500 0.118 0.000 0.718 127 K HN -0.106 nan 8.250 nan 0.000 0.442 128 K N 1.896 122.349 120.400 0.087 0.000 2.020 128 K HA -0.188 4.131 4.320 -0.001 0.000 0.212 128 K C 1.463 178.100 176.600 0.061 0.000 1.050 128 K CA 2.110 58.428 56.287 0.053 0.000 0.929 128 K CB -0.253 32.271 32.500 0.040 0.000 0.714 128 K HN 0.032 nan 8.250 nan 0.000 0.443 129 D N 0.178 120.631 120.400 0.088 0.000 2.097 129 D HA -0.167 4.472 4.640 -0.001 0.000 0.195 129 D C 1.897 178.255 176.300 0.097 0.000 0.989 129 D CA 1.192 55.246 54.000 0.090 0.000 0.827 129 D CB -0.511 40.354 40.800 0.108 0.000 0.966 129 D HN 0.189 nan 8.370 nan 0.000 0.456 130 L N 0.989 122.300 121.223 0.147 0.000 2.013 130 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 130 L C 2.035 178.917 176.870 0.021 0.000 1.073 130 L CA 1.885 56.788 54.840 0.104 0.000 0.753 130 L CB -0.477 41.629 42.059 0.079 0.000 0.890 130 L HN -0.176 nan 8.230 nan 0.000 0.432 131 K N 0.168 120.571 120.400 0.006 0.000 2.009 131 K HA -0.163 4.156 4.320 -0.001 0.000 0.210 131 K C 2.219 178.817 176.600 -0.004 0.000 1.049 131 K CA 1.899 58.176 56.287 -0.016 0.000 0.929 131 K CB -0.830 31.661 32.500 -0.015 0.000 0.714 131 K HN 0.630 nan 8.250 nan 0.000 0.440 132 S N -0.240 115.466 115.700 0.011 0.000 2.528 132 S HA -0.103 4.366 4.470 -0.001 0.000 0.244 132 S C 1.821 176.428 174.600 0.011 0.000 0.982 132 S CA 1.084 59.291 58.200 0.011 0.000 0.953 132 S CB -0.609 62.602 63.200 0.019 0.000 0.754 132 S HN 0.333 nan 8.310 nan 0.000 0.529 133 I N 0.528 121.105 120.570 0.013 0.000 2.731 133 I HA -0.018 4.151 4.170 -0.001 0.000 0.260 133 I C 2.858 178.973 176.117 -0.003 0.000 1.138 133 I CA 0.652 61.959 61.300 0.011 0.000 1.461 133 I CB -0.304 37.710 38.000 0.023 0.000 1.128 133 I HN 0.376 nan 8.210 nan 0.000 0.438 134 Q N 1.346 121.137 119.800 -0.014 0.000 2.224 134 Q HA -0.178 4.161 4.340 -0.001 0.000 0.203 134 Q C 1.982 177.970 176.000 -0.019 0.000 0.970 134 Q CA 1.156 56.943 55.803 -0.026 0.000 0.865 134 Q CB 0.296 29.009 28.738 -0.042 0.000 0.922 134 Q HN 0.333 nan 8.270 nan 0.000 0.445 135 K N 0.469 120.861 120.400 -0.013 0.000 1.991 135 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 135 K C 1.989 178.585 176.600 -0.007 0.000 1.045 135 K CA 0.860 57.141 56.287 -0.010 0.000 0.937 135 K CB -0.144 32.352 32.500 -0.006 0.000 0.720 135 K HN 0.094 nan 8.250 nan 0.000 0.438 136 K N 0.732 121.130 120.400 -0.003 0.000 2.032 136 K HA -0.061 4.258 4.320 -0.001 0.000 0.209 136 K C 1.776 178.374 176.600 -0.003 0.000 1.048 136 K CA 1.279 57.565 56.287 -0.001 0.000 0.927 136 K CB -0.910 31.592 32.500 0.004 0.000 0.712 136 K HN 0.110 nan 8.250 nan 0.000 0.441 137 T N 1.828 116.379 114.554 -0.005 0.000 3.509 137 T HA 0.008 4.357 4.350 -0.001 0.000 0.250 137 T C 0.524 175.217 174.700 -0.011 0.000 1.076 137 T CA 0.218 62.313 62.100 -0.007 0.000 0.966 137 T CB -0.227 68.636 68.868 -0.008 0.000 1.046 137 T HN 0.258 nan 8.240 nan 0.000 0.591 138 E N 0.000 120.194 120.200 -0.011 0.000 2.725 138 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 138 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 138 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440