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 2zrt_1_D DATA FIRST_RESID 27 DATA SEQUENCE FLWNVFQRVD KDRSGVISDT ELQQALSNGT WTPFNPVTVR SIISMFDREN DATA SEQUENCE KAGVNFSEFT GVWKYITDWQ NVFRTYDRDN SGMIDKNELK QALSGFGYRL DATA SEQUENCE SDQFHDILIR KFDRQGRGQI AFDDFIQGCI VLQRLTDIFR RYDTDQDGWI DATA SEQUENCE QVSYEQYLSM VFS 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 27 F HA 0.000 nan 4.527 nan 0.000 0.279 27 F C 0.000 175.872 175.800 0.120 0.000 0.967 27 F CA 0.000 58.039 58.000 0.064 0.000 1.383 27 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 28 L N 1.469 122.633 121.223 -0.098 0.000 2.034 28 L HA -0.335 4.005 4.340 -0.000 0.000 0.217 28 L C 2.425 179.498 176.870 0.337 0.000 1.077 28 L CA 2.563 57.414 54.840 0.018 0.000 0.769 28 L CB -1.011 41.181 42.059 0.221 0.000 0.890 28 L HN 0.657 nan 8.230 nan 0.000 0.435 29 W N 1.318 122.656 121.300 0.063 0.000 2.335 29 W HA -0.279 4.381 4.660 -0.000 0.000 0.311 29 W C 2.467 178.949 176.519 -0.061 0.000 1.213 29 W CA 1.905 59.108 57.345 -0.236 0.000 1.274 29 W CB -0.240 28.957 29.460 -0.437 0.000 1.148 29 W HN 0.295 nan 8.180 nan 0.000 0.498 30 N N 0.743 119.346 118.700 -0.162 0.000 2.171 30 N HA -0.157 4.582 4.740 -0.000 0.000 0.184 30 N C 1.748 177.128 175.510 -0.216 0.000 1.021 30 N CA 1.896 54.793 53.050 -0.255 0.000 0.854 30 N CB -0.712 37.730 38.487 -0.076 0.000 0.994 30 N HN 0.034 nan 8.380 nan 0.000 0.426 31 V N 1.079 120.891 119.914 -0.169 0.000 2.278 31 V HA -0.258 3.862 4.120 -0.000 0.000 0.251 31 V C 2.145 178.134 176.094 -0.174 0.000 1.062 31 V CA 1.791 63.996 62.300 -0.159 0.000 1.038 31 V CB -0.846 30.852 31.823 -0.208 0.000 0.646 31 V HN 0.224 nan 8.190 nan 0.000 0.447 32 F N 0.714 120.470 119.950 -0.324 0.000 2.095 32 F HA -0.274 4.253 4.527 0.000 0.000 0.298 32 F C 2.528 178.045 175.800 -0.471 0.000 1.104 32 F CA 2.258 59.965 58.000 -0.488 0.000 1.232 32 F CB -0.336 38.511 39.000 -0.256 0.000 0.987 32 F HN 0.108 nan 8.300 nan 0.000 0.475 33 Q N -0.244 119.294 119.800 -0.437 0.000 2.226 33 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 33 Q C 2.326 178.111 176.000 -0.357 0.000 0.975 33 Q CA 1.470 57.001 55.803 -0.454 0.000 0.866 33 Q CB -0.266 28.187 28.738 -0.475 0.000 0.915 33 Q HN 0.358 nan 8.270 nan 0.000 0.440 34 R N -0.824 119.491 120.500 -0.309 0.000 2.090 34 R HA 0.001 4.341 4.340 -0.000 0.000 0.219 34 R C 1.705 177.855 176.300 -0.249 0.000 1.100 34 R CA 0.887 56.851 56.100 -0.227 0.000 0.991 34 R CB 0.187 30.393 30.300 -0.157 0.000 0.893 34 R HN 0.149 nan 8.270 nan 0.000 0.443 35 V N 1.074 120.791 119.914 -0.328 0.000 2.667 35 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 35 V C 0.446 176.299 176.094 -0.401 0.000 1.065 35 V CA 1.180 63.279 62.300 -0.336 0.000 1.083 35 V CB -0.416 31.174 31.823 -0.389 0.000 0.692 35 V HN 0.225 nan 8.190 nan 0.000 0.468 36 D N 0.315 120.395 120.400 -0.533 0.000 2.468 36 D HA 0.146 4.786 4.640 -0.000 0.000 0.218 36 D C 1.297 177.416 176.300 -0.301 0.000 1.155 36 D CA -0.064 53.648 54.000 -0.481 0.000 0.924 36 D CB 0.598 40.978 40.800 -0.700 0.000 1.029 36 D HN 0.004 nan 8.370 nan 0.000 0.515 37 K N 2.357 122.628 120.400 -0.215 0.000 1.965 37 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 37 K C 1.328 177.854 176.600 -0.123 0.000 1.046 37 K CA 1.662 57.859 56.287 -0.150 0.000 0.944 37 K CB -0.385 32.048 32.500 -0.111 0.000 0.726 37 K HN 0.558 nan 8.250 nan 0.000 0.441 38 D N -0.011 120.326 120.400 -0.105 0.000 2.378 38 D HA -0.151 4.489 4.640 -0.000 0.000 0.222 38 D C 0.255 176.505 176.300 -0.084 0.000 0.980 38 D CA 0.347 54.299 54.000 -0.079 0.000 0.907 38 D CB -0.149 40.615 40.800 -0.060 0.000 0.899 38 D HN 0.188 nan 8.370 nan 0.000 0.527 39 R N -0.533 119.894 120.500 -0.121 0.000 3.261 39 R HA -0.185 4.155 4.340 -0.000 0.000 0.257 39 R C -0.764 175.496 176.300 -0.068 0.000 1.014 39 R CA 0.387 56.415 56.100 -0.120 0.000 0.681 39 R CB -1.949 28.290 30.300 -0.103 0.000 1.155 39 R HN 0.253 nan 8.270 nan 0.000 0.424 40 S N -1.349 114.311 115.700 -0.067 0.000 2.549 40 S HA 0.364 4.834 4.470 -0.000 0.000 0.260 40 S C 1.629 176.246 174.600 0.029 0.000 1.217 40 S CA -0.263 57.927 58.200 -0.016 0.000 1.001 40 S CB 0.603 63.792 63.200 -0.018 0.000 1.059 40 S HN 0.599 nan 8.310 nan 0.000 0.537 41 G N -0.299 108.547 108.800 0.076 0.000 2.464 41 G HA2 0.181 4.141 3.960 -0.000 0.000 0.217 41 G HA3 0.181 4.141 3.960 -0.000 0.000 0.217 41 G C 0.274 175.326 174.900 0.254 0.000 1.138 41 G CA 0.879 46.076 45.100 0.163 0.000 0.793 41 G HN 0.674 nan 8.290 nan 0.000 0.539 42 V N -1.860 118.140 119.914 0.144 0.000 2.823 42 V HA 0.652 4.771 4.120 -0.000 0.000 0.312 42 V C -0.243 175.831 176.094 -0.033 0.000 1.072 42 V CA -1.820 60.579 62.300 0.164 0.000 0.937 42 V CB 2.035 33.945 31.823 0.146 0.000 1.013 42 V HN 0.077 nan 8.190 nan 0.000 0.430 43 I N 3.987 124.495 120.570 -0.104 0.000 2.556 43 I HA 0.290 4.460 4.170 -0.000 0.000 0.284 43 I C 1.264 177.341 176.117 -0.067 0.000 1.114 43 I CA 0.556 61.734 61.300 -0.203 0.000 1.418 43 I CB 1.291 39.134 38.000 -0.261 0.000 1.394 43 I HN 1.038 nan 8.210 nan 0.000 0.552 44 S N 3.199 118.852 115.700 -0.077 0.000 2.640 44 S HA 0.149 4.619 4.470 -0.000 0.000 0.262 44 S C 0.561 175.150 174.600 -0.019 0.000 1.232 44 S CA -0.384 57.797 58.200 -0.033 0.000 0.988 44 S CB 1.021 64.198 63.200 -0.038 0.000 1.034 44 S HN 0.639 nan 8.310 nan 0.000 0.569 45 D N 0.686 121.084 120.400 -0.002 0.000 2.103 45 D HA -0.022 4.618 4.640 -0.000 0.000 0.199 45 D C 2.174 178.473 176.300 -0.001 0.000 0.978 45 D CA 1.747 55.752 54.000 0.008 0.000 0.829 45 D CB -0.650 40.160 40.800 0.016 0.000 0.981 45 D HN 0.803 nan 8.370 nan 0.000 0.464 46 T N -1.129 113.421 114.554 -0.007 0.000 2.915 46 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 46 T C 1.738 176.422 174.700 -0.027 0.000 1.071 46 T CA 0.811 62.906 62.100 -0.009 0.000 1.132 46 T CB -0.260 68.603 68.868 -0.008 0.000 0.878 46 T HN 0.124 nan 8.240 nan 0.000 0.479 47 E N 0.442 120.613 120.200 -0.048 0.000 2.152 47 E HA 0.047 4.397 4.350 -0.000 0.000 0.192 47 E C 1.973 178.523 176.600 -0.084 0.000 0.983 47 E CA 0.636 56.987 56.400 -0.082 0.000 0.818 47 E CB -0.177 29.448 29.700 -0.125 0.000 0.758 47 E HN 0.341 nan 8.360 nan 0.000 0.467 48 L N 1.072 122.259 121.223 -0.060 0.000 2.072 48 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 48 L C 2.395 179.225 176.870 -0.067 0.000 1.079 48 L CA 1.636 56.447 54.840 -0.048 0.000 0.752 48 L CB -0.226 41.827 42.059 -0.010 0.000 0.906 48 L HN 0.039 nan 8.230 nan 0.000 0.436 49 Q N -1.106 118.667 119.800 -0.045 0.000 2.248 49 Q HA -0.274 4.066 4.340 -0.000 0.000 0.208 49 Q C 2.016 178.004 176.000 -0.019 0.000 0.984 49 Q CA 1.654 57.443 55.803 -0.023 0.000 0.875 49 Q CB 0.042 28.802 28.738 0.037 0.000 0.910 49 Q HN 0.606 nan 8.270 nan 0.000 0.433 50 Q N -0.249 119.533 119.800 -0.029 0.000 1.975 50 Q HA -0.151 4.189 4.340 -0.000 0.000 0.205 50 Q C 1.850 177.832 176.000 -0.030 0.000 0.990 50 Q CA 1.661 57.449 55.803 -0.024 0.000 0.845 50 Q CB -0.594 28.119 28.738 -0.043 0.000 0.913 50 Q HN 0.453 nan 8.270 nan 0.000 0.420 51 A N 0.284 123.077 122.820 -0.046 0.000 2.252 51 A HA 0.155 4.475 4.320 -0.000 0.000 0.207 51 A C 0.723 178.277 177.584 -0.050 0.000 1.194 51 A CA 0.100 52.120 52.037 -0.029 0.000 0.809 51 A CB -0.301 18.699 19.000 -0.001 0.000 0.814 51 A HN 0.187 nan 8.150 nan 0.000 0.482 52 L N 0.491 121.648 121.223 -0.110 0.000 2.298 52 L HA 0.363 4.703 4.340 -0.000 0.000 0.284 52 L C 0.130 177.030 176.870 0.050 0.000 1.013 52 L CA -0.381 54.328 54.840 -0.218 0.000 0.824 52 L CB 1.864 43.442 42.059 -0.802 0.000 1.221 52 L HN 0.140 nan 8.230 nan 0.000 0.418 53 S N 2.314 118.094 115.700 0.134 0.000 2.437 53 S HA 0.254 4.724 4.470 -0.000 0.000 0.305 53 S C 0.886 175.673 174.600 0.312 0.000 1.109 53 S CA -0.807 57.494 58.200 0.169 0.000 1.099 53 S CB 0.710 63.903 63.200 -0.011 0.000 1.004 53 S HN 0.779 nan 8.310 nan 0.000 0.475 54 N N 3.513 122.363 118.700 0.249 0.000 2.422 54 N HA 0.133 4.873 4.740 -0.000 0.000 0.181 54 N C 1.001 176.509 175.510 -0.003 0.000 1.080 54 N CA 0.223 53.323 53.050 0.084 0.000 0.893 54 N CB -0.089 38.317 38.487 -0.135 0.000 0.973 54 N HN 0.897 nan 8.380 nan 0.000 0.456 55 G N 0.653 109.422 108.800 -0.051 0.000 2.225 55 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.264 55 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.264 55 G C 0.235 175.101 174.900 -0.058 0.000 1.060 55 G CA 0.636 45.668 45.100 -0.113 0.000 0.833 55 G HN 0.465 nan 8.290 nan 0.000 0.498 56 T N -2.506 112.032 114.554 -0.028 0.000 3.328 56 T HA 0.255 4.605 4.350 -0.000 0.000 0.305 56 T C 1.104 176.001 174.700 0.330 0.000 0.939 56 T CA 0.344 62.541 62.100 0.162 0.000 0.950 56 T CB -0.204 68.732 68.868 0.113 0.000 1.182 56 T HN 1.085 nan 8.240 nan 0.000 0.545 57 W N 1.229 122.550 121.300 0.035 0.000 3.615 57 W HA -0.254 4.405 4.660 -0.000 0.000 0.291 57 W C 0.698 177.236 176.519 0.031 0.000 1.080 57 W CA 0.879 58.244 57.345 0.033 0.000 0.658 57 W CB -2.391 27.084 29.460 0.025 0.000 2.109 57 W HN 0.380 nan 8.180 nan 0.000 1.523 58 T N 0.116 114.791 114.554 0.202 0.000 2.902 58 T HA 0.546 4.896 4.350 -0.000 0.000 0.283 58 T C -2.167 172.592 174.700 0.098 0.000 1.009 58 T CA -2.050 60.127 62.100 0.128 0.000 1.051 58 T CB 1.173 70.096 68.868 0.091 0.000 0.999 58 T HN -0.378 nan 8.240 nan 0.000 0.474 59 P HA 0.090 nan 4.420 nan 0.000 0.261 59 P C -0.525 176.845 177.300 0.117 0.000 1.183 59 P CA -0.059 63.105 63.100 0.107 0.000 0.761 59 P CB -0.083 31.667 31.700 0.083 0.000 0.785 60 F N 3.333 123.291 119.950 0.013 0.000 2.629 60 F HA -0.095 4.431 4.527 -0.000 0.000 0.377 60 F C 1.441 177.235 175.800 -0.010 0.000 1.101 60 F CA 0.221 58.222 58.000 0.001 0.000 1.301 60 F CB 0.109 39.114 39.000 0.009 0.000 1.062 60 F HN 0.341 nan 8.300 nan 0.000 0.583 61 N N 7.930 126.578 118.700 -0.086 0.000 2.386 61 N HA -0.054 4.686 4.740 -0.000 0.000 0.273 61 N C -1.641 173.948 175.510 0.130 0.000 1.331 61 N CA -0.892 52.151 53.050 -0.012 0.000 0.891 61 N CB 0.815 39.218 38.487 -0.141 0.000 1.139 61 N HN 0.347 nan 8.380 nan 0.000 0.487 62 P HA -0.129 nan 4.420 nan 0.000 0.217 62 P C 1.502 178.840 177.300 0.063 0.000 1.150 62 P CA 0.781 63.932 63.100 0.084 0.000 0.832 62 P CB 0.213 31.946 31.700 0.055 0.000 0.787 63 V N 0.642 120.581 119.914 0.042 0.000 2.287 63 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 63 V C 2.597 178.707 176.094 0.026 0.000 1.053 63 V CA 2.758 65.075 62.300 0.027 0.000 1.027 63 V CB -2.080 29.755 31.823 0.019 0.000 0.646 63 V HN 0.193 nan 8.190 nan 0.000 0.447 64 T N -0.062 114.511 114.554 0.032 0.000 2.746 64 T HA -0.151 4.198 4.350 -0.000 0.000 0.267 64 T C 1.968 176.722 174.700 0.090 0.000 1.039 64 T CA 1.552 63.675 62.100 0.039 0.000 1.142 64 T CB -0.311 68.579 68.868 0.038 0.000 0.866 64 T HN 0.279 nan 8.240 nan 0.000 0.444 65 V N 2.987 122.979 119.914 0.130 0.000 2.255 65 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 65 V C 2.716 178.842 176.094 0.054 0.000 1.051 65 V CA 2.200 64.550 62.300 0.082 0.000 1.018 65 V CB -0.736 31.133 31.823 0.076 0.000 0.641 65 V HN 0.580 nan 8.190 nan 0.000 0.445 66 R N 0.235 120.763 120.500 0.046 0.000 2.235 66 R HA -0.062 4.278 4.340 -0.000 0.000 0.213 66 R C 2.292 178.607 176.300 0.024 0.000 1.059 66 R CA 1.469 57.589 56.100 0.034 0.000 0.997 66 R CB -0.601 29.715 30.300 0.027 0.000 0.884 66 R HN 0.443 nan 8.270 nan 0.000 0.462 67 S N 0.795 116.506 115.700 0.019 0.000 2.406 67 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 67 S C 1.882 176.472 174.600 -0.015 0.000 1.020 67 S CA 0.519 58.717 58.200 -0.003 0.000 0.965 67 S CB 0.014 63.206 63.200 -0.013 0.000 0.798 67 S HN 0.326 nan 8.310 nan 0.000 0.488 68 I N 1.843 122.425 120.570 0.019 0.000 2.500 68 I HA 0.001 4.171 4.170 -0.000 0.000 0.252 68 I C 2.043 178.232 176.117 0.119 0.000 1.142 68 I CA 0.609 61.928 61.300 0.032 0.000 1.451 68 I CB -1.195 36.867 38.000 0.104 0.000 1.093 68 I HN 0.322 nan 8.210 nan 0.000 0.430 69 I N 1.472 122.102 120.570 0.099 0.000 2.252 69 I HA -0.213 3.956 4.170 -0.000 0.000 0.245 69 I C 2.779 178.953 176.117 0.094 0.000 1.102 69 I CA 1.588 62.963 61.300 0.125 0.000 1.385 69 I CB -1.250 36.802 38.000 0.087 0.000 1.064 69 I HN 0.279 nan 8.210 nan 0.000 0.414 70 S N 0.707 116.425 115.700 0.029 0.000 2.419 70 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 70 S C 1.963 176.519 174.600 -0.074 0.000 1.016 70 S CA 0.953 59.147 58.200 -0.011 0.000 0.974 70 S CB -0.549 62.637 63.200 -0.023 0.000 0.786 70 S HN 0.400 nan 8.310 nan 0.000 0.492 71 M N -0.335 119.169 119.600 -0.160 0.000 2.319 71 M HA 0.153 4.632 4.480 -0.000 0.000 0.265 71 M C 0.829 176.764 176.300 -0.607 0.000 1.068 71 M CA 1.360 56.393 55.300 -0.445 0.000 1.118 71 M CB -0.292 31.861 32.600 -0.745 0.000 1.395 71 M HN 0.355 nan 8.290 nan 0.000 0.435 72 F N -1.362 118.554 119.950 -0.058 0.000 2.706 72 F HA 0.187 4.713 4.527 -0.000 0.000 0.313 72 F C 0.506 176.309 175.800 0.006 0.000 1.096 72 F CA -0.779 57.207 58.000 -0.024 0.000 1.219 72 F CB 0.333 39.323 39.000 -0.017 0.000 1.051 72 F HN -0.128 nan 8.300 nan 0.000 0.568 73 D N 1.331 121.810 120.400 0.131 0.000 2.348 73 D HA 0.045 4.684 4.640 -0.000 0.000 0.259 73 D C 1.435 177.770 176.300 0.060 0.000 1.296 73 D CA 0.304 54.362 54.000 0.097 0.000 0.931 73 D CB 0.674 41.515 40.800 0.069 0.000 1.067 73 D HN -0.010 nan 8.370 nan 0.000 0.503 74 R N 2.172 122.713 120.500 0.069 0.000 2.083 74 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 74 R C 1.317 177.636 176.300 0.033 0.000 1.137 74 R CA 1.294 57.421 56.100 0.046 0.000 0.951 74 R CB 0.018 30.348 30.300 0.050 0.000 0.851 74 R HN 0.614 nan 8.270 nan 0.000 0.434 75 E N -0.365 119.857 120.200 0.038 0.000 3.029 75 E HA 0.147 4.497 4.350 -0.000 0.000 0.249 75 E C -0.728 175.890 176.600 0.030 0.000 1.089 75 E CA -0.598 55.820 56.400 0.030 0.000 1.089 75 E CB 0.310 30.028 29.700 0.030 0.000 1.428 75 E HN 0.027 nan 8.360 nan 0.000 0.555 76 N N 0.354 119.070 118.700 0.026 0.000 2.479 76 N HA 0.170 4.910 4.740 -0.000 0.000 0.261 76 N C -0.160 175.367 175.510 0.028 0.000 0.979 76 N CA -0.182 52.883 53.050 0.025 0.000 0.930 76 N CB 1.208 39.705 38.487 0.016 0.000 1.172 76 N HN 0.450 nan 8.380 nan 0.000 0.499 77 K N 0.644 121.064 120.400 0.034 0.000 2.608 77 K HA 0.290 4.610 4.320 -0.000 0.000 0.209 77 K C 0.368 176.989 176.600 0.035 0.000 1.369 77 K CA -0.026 56.282 56.287 0.036 0.000 1.029 77 K CB 0.706 33.234 32.500 0.046 0.000 1.139 77 K HN 0.303 nan 8.250 nan 0.000 0.623 78 A N 0.537 123.378 122.820 0.036 0.000 2.872 78 A HA -0.069 4.251 4.320 -0.000 0.000 0.273 78 A C 0.448 178.057 177.584 0.042 0.000 1.442 78 A CA 1.029 53.087 52.037 0.034 0.000 0.801 78 A CB -1.963 17.051 19.000 0.023 0.000 1.031 78 A HN 0.863 nan 8.150 nan 0.000 0.582 79 G N -2.530 106.306 108.800 0.060 0.000 2.645 79 G HA2 0.802 4.761 3.960 -0.000 0.000 0.292 79 G HA3 0.802 4.761 3.960 -0.000 0.000 0.292 79 G C -0.668 174.302 174.900 0.117 0.000 1.415 79 G CA 0.378 45.523 45.100 0.075 0.000 0.785 79 G HN 1.816 nan 8.290 nan 0.000 0.483 80 V N -0.723 119.287 119.914 0.160 0.000 2.577 80 V HA 0.658 4.778 4.120 -0.000 0.000 0.303 80 V C -0.119 176.179 176.094 0.339 0.000 1.042 80 V CA -1.239 61.198 62.300 0.228 0.000 0.872 80 V CB 0.831 32.813 31.823 0.264 0.000 0.998 80 V HN 1.030 nan 8.190 nan 0.000 0.423 81 N N 2.813 121.681 118.700 0.279 0.000 2.285 81 N HA 0.217 4.957 4.740 -0.000 0.000 0.262 81 N C 0.665 176.226 175.510 0.086 0.000 1.299 81 N CA -0.094 53.134 53.050 0.296 0.000 0.930 81 N CB 0.191 38.781 38.487 0.171 0.000 1.157 81 N HN 0.627 nan 8.380 nan 0.000 0.532 82 F N -0.461 119.167 119.950 -0.537 0.000 2.134 82 F HA -0.105 4.421 4.527 -0.000 0.000 0.299 82 F C 2.415 178.116 175.800 -0.165 0.000 1.097 82 F CA 1.636 59.187 58.000 -0.748 0.000 1.264 82 F CB -0.640 37.958 39.000 -0.669 0.000 1.001 82 F HN 0.515 nan 8.300 nan 0.000 0.479 83 S N -0.668 114.895 115.700 -0.228 0.000 2.547 83 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 83 S C 1.639 176.142 174.600 -0.162 0.000 0.980 83 S CA 1.383 59.437 58.200 -0.245 0.000 0.941 83 S CB -0.433 62.734 63.200 -0.055 0.000 0.763 83 S HN 0.670 nan 8.310 nan 0.000 0.532 84 E N -0.782 119.376 120.200 -0.069 0.000 2.290 84 E HA 0.127 4.476 4.350 -0.000 0.000 0.199 84 E C 1.373 177.957 176.600 -0.026 0.000 0.912 84 E CA 0.147 56.566 56.400 0.031 0.000 0.924 84 E CB -0.275 29.509 29.700 0.139 0.000 0.901 84 E HN 0.553 nan 8.360 nan 0.000 0.487 85 F N 2.965 122.844 119.950 -0.118 0.000 2.250 85 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 85 F C 2.242 177.947 175.800 -0.158 0.000 1.077 85 F CA 1.963 59.924 58.000 -0.066 0.000 1.348 85 F CB -0.544 38.563 39.000 0.179 0.000 1.040 85 F HN -0.009 nan 8.300 nan 0.000 0.509 86 T N -1.917 112.393 114.554 -0.407 0.000 2.635 86 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 86 T C 2.373 176.881 174.700 -0.320 0.000 1.040 86 T CA 1.442 63.289 62.100 -0.421 0.000 1.156 86 T CB -1.723 66.918 68.868 -0.378 0.000 0.863 86 T HN 0.335 nan 8.240 nan 0.000 0.430 87 G N 1.219 109.806 108.800 -0.355 0.000 2.446 87 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 87 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 87 G C 1.720 176.021 174.900 -0.999 0.000 1.168 87 G CA 1.085 45.899 45.100 -0.475 0.000 0.771 87 G HN 0.498 nan 8.290 nan 0.000 0.551 88 V N -0.373 118.762 119.914 -1.298 0.000 2.282 88 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 88 V C 2.267 178.159 176.094 -0.337 0.000 1.057 88 V CA 2.067 63.854 62.300 -0.855 0.000 1.032 88 V CB -0.716 30.863 31.823 -0.406 0.000 0.645 88 V HN 0.642 nan 8.190 nan 0.000 0.447 89 W N 0.980 121.909 121.300 -0.619 0.000 2.335 89 W HA -0.199 4.461 4.660 -0.000 0.000 0.311 89 W C 2.659 179.082 176.519 -0.160 0.000 1.213 89 W CA 2.263 59.344 57.345 -0.440 0.000 1.274 89 W CB -0.150 28.945 29.460 -0.607 0.000 1.148 89 W HN 0.014 nan 8.180 nan 0.000 0.498 90 K N -0.698 119.803 120.400 0.168 0.000 2.057 90 K HA -0.286 4.034 4.320 -0.000 0.000 0.207 90 K C 2.070 178.710 176.600 0.066 0.000 1.049 90 K CA 1.769 58.129 56.287 0.122 0.000 0.931 90 K CB -1.001 31.630 32.500 0.218 0.000 0.714 90 K HN 0.268 nan 8.250 nan 0.000 0.440 91 Y N 1.680 121.993 120.300 0.022 0.000 2.081 91 Y HA -0.285 4.265 4.550 -0.000 0.000 0.280 91 Y C 2.097 178.168 175.900 0.285 0.000 1.163 91 Y CA 1.664 59.901 58.100 0.228 0.000 1.135 91 Y CB -0.190 38.481 38.460 0.351 0.000 0.970 91 Y HN 0.014 nan 8.280 nan 0.000 0.498 92 I N -0.592 120.101 120.570 0.205 0.000 2.179 92 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 92 I C 2.192 178.325 176.117 0.026 0.000 1.088 92 I CA 2.041 63.442 61.300 0.168 0.000 1.357 92 I CB -1.750 36.273 38.000 0.038 0.000 1.051 92 I HN 0.234 nan 8.210 nan 0.000 0.409 93 T N 0.690 115.062 114.554 -0.304 0.000 2.803 93 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 93 T C 1.482 176.083 174.700 -0.166 0.000 1.052 93 T CA 1.400 63.248 62.100 -0.421 0.000 1.136 93 T CB -0.206 68.093 68.868 -0.948 0.000 0.864 93 T HN 0.303 nan 8.240 nan 0.000 0.467 94 D N -0.085 120.260 120.400 -0.091 0.000 2.120 94 D HA -0.023 4.616 4.640 -0.000 0.000 0.202 94 D C 1.812 178.092 176.300 -0.033 0.000 0.972 94 D CA 0.729 54.679 54.000 -0.084 0.000 0.837 94 D CB -0.365 40.355 40.800 -0.134 0.000 0.989 94 D HN 0.495 nan 8.370 nan 0.000 0.469 95 W N 1.915 123.223 121.300 0.012 0.000 2.338 95 W HA -0.160 4.500 4.660 0.000 0.000 0.304 95 W C 2.690 179.432 176.519 0.372 0.000 1.212 95 W CA 0.942 58.397 57.345 0.183 0.000 1.264 95 W CB -0.237 29.294 29.460 0.119 0.000 1.142 95 W HN 0.068 nan 8.180 nan 0.000 0.512 96 Q N -0.160 119.915 119.800 0.459 0.000 2.077 96 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 96 Q C 1.972 178.058 176.000 0.144 0.000 0.989 96 Q CA 1.643 57.520 55.803 0.123 0.000 0.853 96 Q CB -0.565 28.081 28.738 -0.154 0.000 0.907 96 Q HN 0.325 nan 8.270 nan 0.000 0.418 97 N N -0.054 118.692 118.700 0.076 0.000 2.036 97 N HA -0.155 4.585 4.740 -0.000 0.000 0.195 97 N C 1.895 177.439 175.510 0.057 0.000 1.037 97 N CA 1.405 54.471 53.050 0.026 0.000 0.855 97 N CB -0.509 37.965 38.487 -0.022 0.000 1.033 97 N HN 0.075 nan 8.380 nan 0.000 0.423 98 V N 1.068 121.056 119.914 0.123 0.000 2.343 98 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 98 V C 2.049 178.296 176.094 0.255 0.000 1.051 98 V CA 1.281 63.688 62.300 0.177 0.000 1.036 98 V CB -0.728 31.214 31.823 0.198 0.000 0.654 98 V HN 0.152 nan 8.190 nan 0.000 0.451 99 F N 1.241 121.293 119.950 0.171 0.000 2.171 99 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 99 F C 2.491 178.256 175.800 -0.058 0.000 1.090 99 F CA 1.692 59.681 58.000 -0.018 0.000 1.293 99 F CB -0.171 38.949 39.000 0.200 0.000 1.013 99 F HN -0.007 nan 8.300 nan 0.000 0.486 100 R N -1.066 119.426 120.500 -0.013 0.000 2.127 100 R HA -0.027 4.313 4.340 -0.000 0.000 0.217 100 R C 1.943 178.133 176.300 -0.183 0.000 1.074 100 R CA 1.487 57.511 56.100 -0.127 0.000 0.991 100 R CB -0.660 29.615 30.300 -0.042 0.000 0.895 100 R HN 0.189 nan 8.270 nan 0.000 0.450 101 T N -0.211 114.233 114.554 -0.183 0.000 2.962 101 T HA -0.103 4.246 4.350 -0.000 0.000 0.270 101 T C 0.818 175.210 174.700 -0.515 0.000 1.088 101 T CA 1.175 63.075 62.100 -0.334 0.000 1.127 101 T CB -0.073 68.566 68.868 -0.381 0.000 0.883 101 T HN 0.322 nan 8.240 nan 0.000 0.493 102 Y N -0.026 120.165 120.300 -0.182 0.000 2.481 102 Y HA 0.283 4.832 4.550 -0.000 0.000 0.247 102 Y C 0.902 176.648 175.900 -0.256 0.000 1.151 102 Y CA -0.801 57.191 58.100 -0.180 0.000 1.238 102 Y CB 0.509 38.894 38.460 -0.125 0.000 1.179 102 Y HN 0.024 nan 8.280 nan 0.000 0.524 103 D N 0.779 121.024 120.400 -0.258 0.000 2.767 103 D HA 0.028 4.668 4.640 -0.000 0.000 0.231 103 D C 1.357 177.562 176.300 -0.159 0.000 1.105 103 D CA 0.152 53.979 54.000 -0.288 0.000 1.024 103 D CB 0.200 40.735 40.800 -0.441 0.000 1.123 103 D HN -0.023 nan 8.370 nan 0.000 0.470 104 R N 0.994 121.435 120.500 -0.100 0.000 2.094 104 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 104 R C 1.235 177.499 176.300 -0.061 0.000 1.137 104 R CA 1.624 57.681 56.100 -0.073 0.000 0.943 104 R CB -0.865 29.413 30.300 -0.036 0.000 0.850 104 R HN 0.500 nan 8.270 nan 0.000 0.433 105 D N -0.090 120.280 120.400 -0.050 0.000 2.371 105 D HA -0.092 4.548 4.640 -0.000 0.000 0.221 105 D C 0.057 176.334 176.300 -0.037 0.000 0.986 105 D CA 0.105 54.083 54.000 -0.036 0.000 0.899 105 D CB -0.405 40.381 40.800 -0.024 0.000 0.902 105 D HN 0.157 nan 8.370 nan 0.000 0.530 106 N N -0.569 118.097 118.700 -0.057 0.000 2.741 106 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 106 N C 0.777 176.273 175.510 -0.024 0.000 1.115 106 N CA 0.972 53.992 53.050 -0.050 0.000 0.724 106 N CB -1.600 36.864 38.487 -0.038 0.000 1.090 106 N HN 0.514 nan 8.380 nan 0.000 0.558 107 S N -1.299 114.388 115.700 -0.021 0.000 2.428 107 S HA 0.177 4.646 4.470 -0.000 0.000 0.230 107 S C 1.689 176.310 174.600 0.035 0.000 1.014 107 S CA 1.666 59.871 58.200 0.008 0.000 0.957 107 S CB 0.440 63.647 63.200 0.010 0.000 0.784 107 S HN 0.943 nan 8.310 nan 0.000 0.499 108 G N 0.182 109.002 108.800 0.034 0.000 2.231 108 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.206 108 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.206 108 G C -0.131 174.894 174.900 0.208 0.000 0.996 108 G CA 0.049 45.218 45.100 0.115 0.000 0.645 108 G HN 0.487 nan 8.290 nan 0.000 0.498 109 M N 0.769 120.436 119.600 0.111 0.000 2.593 109 M HA 0.623 5.102 4.480 -0.000 0.000 0.290 109 M C -0.808 175.496 176.300 0.007 0.000 1.244 109 M CA -0.979 54.415 55.300 0.157 0.000 0.857 109 M CB 2.291 34.984 32.600 0.155 0.000 1.738 109 M HN -0.075 nan 8.290 nan 0.000 0.461 110 I N 1.807 122.398 120.570 0.035 0.000 2.396 110 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 110 I C -0.519 175.628 176.117 0.049 0.000 0.999 110 I CA -0.204 61.087 61.300 -0.016 0.000 1.310 110 I CB 0.698 38.706 38.000 0.013 0.000 1.404 110 I HN 0.571 nan 8.210 nan 0.000 0.496 111 D N 4.662 125.079 120.400 0.028 0.000 2.392 111 D HA 0.242 4.882 4.640 -0.000 0.000 0.246 111 D C 0.946 177.273 176.300 0.044 0.000 1.013 111 D CA -0.721 53.301 54.000 0.037 0.000 0.993 111 D CB 1.541 42.353 40.800 0.019 0.000 1.219 111 D HN 0.336 nan 8.370 nan 0.000 0.538 112 K N 0.677 121.101 120.400 0.039 0.000 2.059 112 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 112 K C 1.194 177.801 176.600 0.011 0.000 1.050 112 K CA 1.527 57.838 56.287 0.041 0.000 0.927 112 K CB -0.051 32.466 32.500 0.029 0.000 0.714 112 K HN 0.457 nan 8.250 nan 0.000 0.447 113 N N 0.001 118.699 118.700 -0.004 0.000 2.463 113 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 113 N C 1.044 176.551 175.510 -0.006 0.000 1.078 113 N CA 0.719 53.754 53.050 -0.024 0.000 0.902 113 N CB 0.032 38.509 38.487 -0.017 0.000 0.970 113 N HN 0.387 nan 8.380 nan 0.000 0.451 114 E N 0.626 120.835 120.200 0.015 0.000 2.076 114 E HA -0.001 4.349 4.350 -0.000 0.000 0.190 114 E C 1.915 178.530 176.600 0.023 0.000 0.979 114 E CA 0.365 56.785 56.400 0.033 0.000 0.807 114 E CB 0.072 29.780 29.700 0.013 0.000 0.761 114 E HN 0.213 nan 8.360 nan 0.000 0.454 115 L N 1.276 122.535 121.223 0.060 0.000 2.109 115 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 115 L C 2.280 179.200 176.870 0.084 0.000 1.086 115 L CA 1.164 56.081 54.840 0.129 0.000 0.760 115 L CB 0.034 42.216 42.059 0.205 0.000 0.910 115 L HN -0.086 nan 8.230 nan 0.000 0.437 116 K N -0.087 120.294 120.400 -0.032 0.000 2.152 116 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 116 K C 1.986 178.500 176.600 -0.144 0.000 1.048 116 K CA 1.702 57.808 56.287 -0.300 0.000 0.933 116 K CB -0.129 32.133 32.500 -0.396 0.000 0.721 116 K HN 0.486 nan 8.250 nan 0.000 0.447 117 Q N -1.324 118.414 119.800 -0.103 0.000 2.302 117 Q HA 0.127 4.467 4.340 -0.000 0.000 0.202 117 Q C 1.825 177.534 176.000 -0.486 0.000 0.936 117 Q CA 0.805 56.548 55.803 -0.100 0.000 0.886 117 Q CB 0.169 28.958 28.738 0.085 0.000 0.986 117 Q HN 0.401 nan 8.270 nan 0.000 0.487 118 A N 0.850 123.278 122.820 -0.654 0.000 1.843 118 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 118 A C 1.975 179.413 177.584 -0.243 0.000 1.202 118 A CA 0.695 52.102 52.037 -1.052 0.000 0.607 118 A CB -0.566 18.250 19.000 -0.308 0.000 0.847 118 A HN 0.243 nan 8.150 nan 0.000 0.445 119 L N -0.409 120.846 121.223 0.053 0.000 2.141 119 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 119 L C 2.725 179.756 176.870 0.269 0.000 1.094 119 L CA 1.268 56.212 54.840 0.174 0.000 0.763 119 L CB -0.564 41.454 42.059 -0.067 0.000 0.908 119 L HN 0.440 nan 8.230 nan 0.000 0.437 120 S N 0.423 116.216 115.700 0.157 0.000 2.400 120 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 120 S C 2.026 176.700 174.600 0.123 0.000 1.025 120 S CA 1.375 59.665 58.200 0.149 0.000 0.993 120 S CB -0.376 62.866 63.200 0.070 0.000 0.808 120 S HN 0.569 nan 8.310 nan 0.000 0.478 121 G N -0.162 108.659 108.800 0.034 0.000 2.422 121 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.218 121 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.218 121 G C 1.014 175.878 174.900 -0.060 0.000 1.146 121 G CA 0.602 45.694 45.100 -0.014 0.000 0.769 121 G HN 0.589 nan 8.290 nan 0.000 0.547 122 F N 0.910 120.939 119.950 0.133 0.000 2.604 122 F HA 0.247 4.774 4.527 -0.000 0.000 0.298 122 F C 2.101 178.030 175.800 0.215 0.000 1.131 122 F CA 0.771 58.886 58.000 0.190 0.000 1.457 122 F CB 0.074 39.231 39.000 0.262 0.000 1.095 122 F HN 0.290 nan 8.300 nan 0.000 0.574 123 G N -0.718 108.286 108.800 0.340 0.000 2.165 123 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.226 123 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.226 123 G C -0.403 174.615 174.900 0.198 0.000 1.035 123 G CA -0.716 44.509 45.100 0.209 0.000 0.744 123 G HN 0.262 nan 8.290 nan 0.000 0.501 124 Y N 1.460 121.833 120.300 0.121 0.000 2.613 124 Y HA 0.349 4.899 4.550 -0.000 0.000 0.354 124 Y C 1.555 177.504 175.900 0.082 0.000 1.063 124 Y CA -0.498 57.649 58.100 0.079 0.000 1.384 124 Y CB 0.389 38.898 38.460 0.081 0.000 1.199 124 Y HN 0.170 nan 8.280 nan 0.000 0.517 125 R N 5.116 125.677 120.500 0.103 0.000 2.357 125 R HA 0.320 4.659 4.340 -0.000 0.000 0.330 125 R C -0.886 175.457 176.300 0.071 0.000 1.102 125 R CA 0.100 56.249 56.100 0.082 0.000 0.974 125 R CB -0.026 30.288 30.300 0.024 0.000 1.002 125 R HN 0.589 nan 8.270 nan 0.000 0.463 126 L N 0.724 122.046 121.223 0.165 0.000 2.359 126 L HA 0.347 4.687 4.340 -0.000 0.000 0.256 126 L C 0.111 177.121 176.870 0.233 0.000 1.026 126 L CA -0.937 53.997 54.840 0.157 0.000 0.828 126 L CB 2.466 44.638 42.059 0.189 0.000 1.406 126 L HN 0.501 nan 8.230 nan 0.000 0.413 127 S N -1.359 114.457 115.700 0.192 0.000 2.565 127 S HA 0.090 4.560 4.470 -0.000 0.000 0.274 127 S C 0.517 175.318 174.600 0.335 0.000 1.309 127 S CA -0.530 57.791 58.200 0.203 0.000 1.043 127 S CB 1.313 64.587 63.200 0.124 0.000 0.939 127 S HN 0.741 nan 8.310 nan 0.000 0.504 128 D N 1.471 122.001 120.400 0.217 0.000 2.123 128 D HA -0.213 4.427 4.640 -0.000 0.000 0.196 128 D C 1.850 178.259 176.300 0.182 0.000 0.992 128 D CA 1.901 56.004 54.000 0.172 0.000 0.833 128 D CB -0.172 40.666 40.800 0.064 0.000 0.954 128 D HN 0.839 nan 8.370 nan 0.000 0.455 129 Q N 0.050 119.939 119.800 0.149 0.000 2.096 129 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 129 Q C 2.046 178.136 176.000 0.150 0.000 0.993 129 Q CA 1.713 57.591 55.803 0.125 0.000 0.862 129 Q CB -1.164 27.640 28.738 0.110 0.000 0.915 129 Q HN 0.392 nan 8.270 nan 0.000 0.416 130 F N -0.170 119.809 119.950 0.049 0.000 2.259 130 F HA -0.011 4.516 4.527 -0.000 0.000 0.298 130 F C 1.680 177.473 175.800 -0.012 0.000 1.088 130 F CA 1.489 59.488 58.000 -0.002 0.000 1.358 130 F CB -0.296 38.677 39.000 -0.045 0.000 1.040 130 F HN 0.260 nan 8.300 nan 0.000 0.505 131 H N -0.691 118.384 119.070 0.007 0.000 2.457 131 H HA -0.162 4.394 4.556 -0.000 0.000 0.297 131 H C 1.842 177.091 175.328 -0.132 0.000 1.092 131 H CA 1.987 57.996 56.048 -0.064 0.000 1.309 131 H CB -0.282 29.495 29.762 0.025 0.000 1.382 131 H HN 0.442 nan 8.280 nan 0.000 0.535 132 D N -0.226 120.171 120.400 -0.006 0.000 2.123 132 D HA -0.117 4.522 4.640 -0.000 0.000 0.200 132 D C 1.791 178.003 176.300 -0.147 0.000 0.976 132 D CA 0.991 54.962 54.000 -0.047 0.000 0.831 132 D CB 0.034 40.825 40.800 -0.015 0.000 0.974 132 D HN 0.170 nan 8.370 nan 0.000 0.469 133 I N 0.599 121.010 120.570 -0.266 0.000 2.361 133 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 133 I C 2.322 178.193 176.117 -0.410 0.000 1.133 133 I CA 0.713 61.811 61.300 -0.336 0.000 1.413 133 I CB -1.122 36.653 38.000 -0.375 0.000 1.073 133 I HN 0.248 nan 8.210 nan 0.000 0.424 134 L N 0.625 121.542 121.223 -0.510 0.000 1.989 134 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 134 L C 2.616 179.406 176.870 -0.134 0.000 1.071 134 L CA 1.607 56.262 54.840 -0.307 0.000 0.749 134 L CB -0.465 41.441 42.059 -0.256 0.000 0.890 134 L HN 0.098 nan 8.230 nan 0.000 0.431 135 I N -0.705 119.809 120.570 -0.095 0.000 2.208 135 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 135 I C 2.656 178.741 176.117 -0.055 0.000 1.097 135 I CA 1.306 62.590 61.300 -0.027 0.000 1.363 135 I CB -0.365 37.631 38.000 -0.006 0.000 1.051 135 I HN 0.199 nan 8.210 nan 0.000 0.413 136 R N 0.967 121.407 120.500 -0.100 0.000 2.235 136 R HA -0.171 4.168 4.340 -0.000 0.000 0.213 136 R C 2.064 178.272 176.300 -0.154 0.000 1.059 136 R CA 1.056 57.094 56.100 -0.104 0.000 0.997 136 R CB 0.067 30.307 30.300 -0.100 0.000 0.884 136 R HN 0.146 nan 8.270 nan 0.000 0.462 137 K N -0.658 119.598 120.400 -0.240 0.000 2.108 137 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 137 K C 1.145 177.481 176.600 -0.439 0.000 1.036 137 K CA 1.407 57.439 56.287 -0.425 0.000 0.965 137 K CB -0.237 31.854 32.500 -0.682 0.000 0.804 137 K HN 0.117 nan 8.250 nan 0.000 0.454 138 F N 0.649 120.544 119.950 -0.093 0.000 2.569 138 F HA 0.166 4.693 4.527 -0.000 0.000 0.295 138 F C 0.281 176.036 175.800 -0.075 0.000 1.115 138 F CA -0.142 57.802 58.000 -0.094 0.000 1.450 138 F CB 0.123 39.049 39.000 -0.122 0.000 1.107 138 F HN 0.070 nan 8.300 nan 0.000 0.563 139 D N 1.034 121.484 120.400 0.083 0.000 2.317 139 D HA 0.064 4.704 4.640 -0.000 0.000 0.252 139 D C 1.066 177.371 176.300 0.008 0.000 1.174 139 D CA -0.292 53.736 54.000 0.047 0.000 0.866 139 D CB 0.681 41.510 40.800 0.048 0.000 1.127 139 D HN 0.099 nan 8.370 nan 0.000 0.467 140 R N 3.834 124.337 120.500 0.006 0.000 2.427 140 R HA 0.053 4.393 4.340 -0.000 0.000 0.262 140 R C 1.110 177.411 176.300 0.002 0.000 0.943 140 R CA -0.268 55.829 56.100 -0.006 0.000 1.081 140 R CB -0.084 30.210 30.300 -0.009 0.000 1.166 140 R HN 0.469 nan 8.270 nan 0.000 0.534 141 Q N 1.432 121.240 119.800 0.012 0.000 1.941 141 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 141 Q C 0.883 176.890 176.000 0.012 0.000 0.982 141 Q CA 2.831 58.645 55.803 0.020 0.000 0.839 141 Q CB -0.069 28.689 28.738 0.034 0.000 0.904 141 Q HN 0.582 nan 8.270 nan 0.000 0.427 142 G N -0.206 108.600 108.800 0.010 0.000 2.296 142 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.188 142 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.188 142 G C 0.884 175.788 174.900 0.007 0.000 1.000 142 G CA 0.296 45.397 45.100 0.003 0.000 0.672 142 G HN 0.297 nan 8.290 nan 0.000 0.483 143 R N 0.845 121.354 120.500 0.016 0.000 2.426 143 R HA 0.476 4.816 4.340 -0.000 0.000 0.263 143 R C 1.702 178.015 176.300 0.021 0.000 0.961 143 R CA 1.166 57.277 56.100 0.018 0.000 1.086 143 R CB -0.221 30.093 30.300 0.024 0.000 1.186 143 R HN 1.318 nan 8.270 nan 0.000 0.537 144 G N 0.652 109.463 108.800 0.019 0.000 2.221 144 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 144 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 144 G C -0.349 174.573 174.900 0.037 0.000 1.041 144 G CA 0.141 45.254 45.100 0.021 0.000 0.807 144 G HN 0.389 nan 8.290 nan 0.000 0.502 145 Q N -1.183 118.647 119.800 0.051 0.000 2.375 145 Q HA 0.631 4.971 4.340 -0.000 0.000 0.271 145 Q C -0.553 175.508 176.000 0.102 0.000 1.074 145 Q CA -1.027 54.819 55.803 0.072 0.000 0.808 145 Q CB 1.956 30.735 28.738 0.069 0.000 1.327 145 Q HN 0.250 nan 8.270 nan 0.000 0.441 146 I N 1.997 122.653 120.570 0.143 0.000 2.312 146 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 146 I C 0.351 176.637 176.117 0.280 0.000 1.031 146 I CA 0.093 61.515 61.300 0.203 0.000 1.293 146 I CB 1.129 39.296 38.000 0.278 0.000 1.403 146 I HN 0.595 nan 8.210 nan 0.000 0.484 147 A N 5.130 128.067 122.820 0.196 0.000 2.280 147 A HA 0.280 4.600 4.320 -0.000 0.000 0.268 147 A C 0.940 178.548 177.584 0.040 0.000 1.111 147 A CA -0.175 51.963 52.037 0.167 0.000 0.814 147 A CB 0.001 19.023 19.000 0.038 0.000 1.093 147 A HN 0.707 nan 8.150 nan 0.000 0.498 148 F N 0.865 120.501 119.950 -0.525 0.000 2.095 148 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 148 F C 2.069 177.566 175.800 -0.505 0.000 1.104 148 F CA 2.669 60.095 58.000 -0.957 0.000 1.232 148 F CB -0.125 38.250 39.000 -1.042 0.000 0.987 148 F HN 0.683 nan 8.300 nan 0.000 0.475 149 D N -1.123 118.835 120.400 -0.737 0.000 2.224 149 D HA -0.156 4.484 4.640 -0.000 0.000 0.205 149 D C 1.340 177.278 176.300 -0.604 0.000 0.965 149 D CA 1.225 54.580 54.000 -1.076 0.000 0.852 149 D CB -0.897 38.934 40.800 -1.614 0.000 0.947 149 D HN 0.282 nan 8.370 nan 0.000 0.494 150 D N -0.577 119.614 120.400 -0.349 0.000 2.289 150 D HA -0.008 4.631 4.640 -0.000 0.000 0.207 150 D C 1.505 177.691 176.300 -0.191 0.000 0.966 150 D CA 0.147 54.036 54.000 -0.185 0.000 0.868 150 D CB -0.461 40.319 40.800 -0.033 0.000 0.943 150 D HN 0.192 nan 8.370 nan 0.000 0.514 151 F N 1.497 121.259 119.950 -0.314 0.000 2.060 151 F HA -0.073 4.454 4.527 -0.000 0.000 0.295 151 F C 2.088 177.579 175.800 -0.515 0.000 1.120 151 F CA 1.149 59.001 58.000 -0.246 0.000 1.205 151 F CB -0.285 38.733 39.000 0.030 0.000 0.986 151 F HN -0.183 nan 8.300 nan 0.000 0.470 152 I N 0.045 120.174 120.570 -0.736 0.000 2.118 152 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 152 I C 2.478 178.097 176.117 -0.830 0.000 1.070 152 I CA 1.725 62.290 61.300 -1.225 0.000 1.327 152 I CB -0.784 36.458 38.000 -1.265 0.000 1.034 152 I HN 0.223 nan 8.210 nan 0.000 0.405 153 Q N 1.453 120.883 119.800 -0.617 0.000 2.096 153 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 153 Q C 2.091 177.607 176.000 -0.806 0.000 0.993 153 Q CA 2.457 57.950 55.803 -0.517 0.000 0.862 153 Q CB -0.979 27.553 28.738 -0.343 0.000 0.915 153 Q HN 0.531 nan 8.270 nan 0.000 0.416 154 G N -0.709 107.479 108.800 -1.020 0.000 2.459 154 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 154 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 154 G C 1.661 175.996 174.900 -0.941 0.000 1.183 154 G CA 1.035 45.269 45.100 -1.444 0.000 0.776 154 G HN 0.511 nan 8.290 nan 0.000 0.552 155 C N 0.338 119.171 119.300 -0.778 0.000 2.425 155 C HA 0.090 4.550 4.460 -0.000 0.000 0.277 155 C C 2.881 177.653 174.990 -0.362 0.000 1.280 155 C CA 0.412 59.073 59.018 -0.595 0.000 1.744 155 C CB -0.939 26.491 27.740 -0.516 0.000 1.989 155 C HN 0.468 nan 8.230 nan 0.000 0.491 156 I N 0.142 120.516 120.570 -0.326 0.000 2.202 156 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 156 I C 2.416 178.451 176.117 -0.136 0.000 1.091 156 I CA 1.276 62.481 61.300 -0.157 0.000 1.368 156 I CB -0.605 37.321 38.000 -0.123 0.000 1.058 156 I HN 0.103 nan 8.210 nan 0.000 0.410 157 V N 1.017 120.803 119.914 -0.214 0.000 2.407 157 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 157 V C 2.383 178.460 176.094 -0.028 0.000 1.055 157 V CA 1.587 63.831 62.300 -0.093 0.000 1.049 157 V CB -0.393 31.399 31.823 -0.052 0.000 0.662 157 V HN 0.396 nan 8.190 nan 0.000 0.455 158 L N -0.429 120.736 121.223 -0.097 0.000 2.093 158 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 158 L C 2.656 179.573 176.870 0.078 0.000 1.085 158 L CA 1.881 56.728 54.840 0.013 0.000 0.755 158 L CB -0.264 41.747 42.059 -0.080 0.000 0.904 158 L HN 0.449 nan 8.230 nan 0.000 0.435 159 Q N -0.576 119.244 119.800 0.034 0.000 2.046 159 Q HA -0.240 4.100 4.340 -0.000 0.000 0.200 159 Q C 2.380 178.410 176.000 0.050 0.000 0.975 159 Q CA 1.066 56.908 55.803 0.065 0.000 0.836 159 Q CB -0.025 28.737 28.738 0.041 0.000 0.896 159 Q HN 0.200 nan 8.270 nan 0.000 0.428 160 R N 0.654 121.172 120.500 0.031 0.000 2.094 160 R HA -0.141 4.199 4.340 -0.000 0.000 0.239 160 R C 2.288 178.624 176.300 0.061 0.000 1.137 160 R CA 1.518 57.641 56.100 0.039 0.000 0.943 160 R CB -1.018 29.298 30.300 0.026 0.000 0.850 160 R HN 0.420 nan 8.270 nan 0.000 0.433 161 L N -0.365 120.897 121.223 0.066 0.000 2.083 161 L HA -0.162 4.177 4.340 -0.000 0.000 0.209 161 L C 2.381 179.308 176.870 0.095 0.000 1.083 161 L CA 1.574 56.463 54.840 0.082 0.000 0.752 161 L CB -0.549 41.560 42.059 0.082 0.000 0.899 161 L HN 0.220 nan 8.230 nan 0.000 0.433 162 T N -0.843 113.750 114.554 0.065 0.000 2.777 162 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 162 T C 1.376 176.144 174.700 0.112 0.000 1.040 162 T CA 1.451 63.575 62.100 0.039 0.000 1.141 162 T CB -0.157 68.685 68.868 -0.044 0.000 0.868 162 T HN 0.300 nan 8.240 nan 0.000 0.444 163 D N 1.020 121.474 120.400 0.090 0.000 2.103 163 D HA -0.077 4.563 4.640 -0.000 0.000 0.190 163 D C 2.018 178.397 176.300 0.132 0.000 0.997 163 D CA 1.015 55.070 54.000 0.092 0.000 0.833 163 D CB -0.486 40.353 40.800 0.065 0.000 0.961 163 D HN 0.364 nan 8.370 nan 0.000 0.447 164 I N -0.056 120.600 120.570 0.143 0.000 2.151 164 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 164 I C 2.255 178.530 176.117 0.264 0.000 1.080 164 I CA 0.947 62.357 61.300 0.183 0.000 1.339 164 I CB -0.336 37.742 38.000 0.130 0.000 1.039 164 I HN -0.042 nan 8.210 nan 0.000 0.409 165 F N 1.629 121.629 119.950 0.083 0.000 2.069 165 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 165 F C 2.748 178.624 175.800 0.128 0.000 1.113 165 F CA 1.692 59.736 58.000 0.074 0.000 1.214 165 F CB -0.268 38.726 39.000 -0.009 0.000 0.978 165 F HN -0.180 nan 8.300 nan 0.000 0.474 166 R N 0.430 121.131 120.500 0.335 0.000 2.303 166 R HA -0.165 4.175 4.340 -0.000 0.000 0.225 166 R C 2.321 178.656 176.300 0.059 0.000 1.114 166 R CA 0.714 56.927 56.100 0.189 0.000 1.007 166 R CB -0.324 30.065 30.300 0.149 0.000 0.861 166 R HN 0.308 nan 8.270 nan 0.000 0.471 167 R N -0.707 119.833 120.500 0.067 0.000 2.193 167 R HA -0.108 4.232 4.340 -0.000 0.000 0.213 167 R C 0.518 176.649 176.300 -0.281 0.000 1.055 167 R CA 1.095 57.138 56.100 -0.097 0.000 0.995 167 R CB 0.225 30.457 30.300 -0.113 0.000 0.893 167 R HN 0.284 nan 8.270 nan 0.000 0.459 168 Y N -1.292 118.903 120.300 -0.175 0.000 2.481 168 Y HA 0.188 4.738 4.550 -0.000 0.000 0.247 168 Y C 0.069 175.827 175.900 -0.237 0.000 1.151 168 Y CA -0.740 57.239 58.100 -0.203 0.000 1.238 168 Y CB 0.532 38.847 38.460 -0.242 0.000 1.179 168 Y HN -0.150 nan 8.280 nan 0.000 0.524 169 D N 0.476 120.805 120.400 -0.119 0.000 2.563 169 D HA 0.085 4.725 4.640 -0.000 0.000 0.222 169 D C 0.813 177.108 176.300 -0.008 0.000 1.145 169 D CA 0.278 54.231 54.000 -0.079 0.000 1.001 169 D CB 0.634 41.428 40.800 -0.010 0.000 1.049 169 D HN 0.211 nan 8.370 nan 0.000 0.515 170 T N 0.581 115.130 114.554 -0.009 0.000 2.777 170 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 170 T C 1.106 175.815 174.700 0.015 0.000 1.040 170 T CA 0.714 62.810 62.100 -0.006 0.000 1.141 170 T CB 0.192 69.053 68.868 -0.011 0.000 0.868 170 T HN 0.226 nan 8.240 nan 0.000 0.444 171 D N 0.629 121.048 120.400 0.032 0.000 2.328 171 D HA 0.058 4.698 4.640 -0.000 0.000 0.221 171 D C 0.748 177.085 176.300 0.062 0.000 1.072 171 D CA 0.097 54.121 54.000 0.041 0.000 0.850 171 D CB 0.013 40.838 40.800 0.040 0.000 0.922 171 D HN 0.248 nan 8.370 nan 0.000 0.516 172 Q N 0.045 119.890 119.800 0.074 0.000 2.393 172 Q HA -0.218 4.121 4.340 -0.000 0.000 0.235 172 Q C 0.278 176.351 176.000 0.122 0.000 0.823 172 Q CA 1.350 57.208 55.803 0.092 0.000 1.284 172 Q CB -1.729 27.047 28.738 0.062 0.000 1.669 172 Q HN 0.514 nan 8.270 nan 0.000 0.597 173 D N -0.520 119.974 120.400 0.155 0.000 2.349 173 D HA 0.175 4.815 4.640 -0.000 0.000 0.224 173 D C 1.363 177.852 176.300 0.314 0.000 1.029 173 D CA 1.009 55.132 54.000 0.204 0.000 0.879 173 D CB -0.167 40.744 40.800 0.185 0.000 0.906 173 D HN 0.461 nan 8.370 nan 0.000 0.528 174 G N -0.824 108.138 108.800 0.271 0.000 2.179 174 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 174 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 174 G C -0.483 174.522 174.900 0.175 0.000 0.977 174 G CA 0.093 45.308 45.100 0.192 0.000 0.641 174 G HN 0.256 nan 8.290 nan 0.000 0.533 175 W N 0.582 122.010 121.300 0.215 0.000 2.785 175 W HA 0.726 5.386 4.660 -0.000 0.000 0.333 175 W C 0.430 176.987 176.519 0.062 0.000 1.062 175 W CA -1.077 56.371 57.345 0.172 0.000 1.233 175 W CB 0.963 30.470 29.460 0.079 0.000 1.413 175 W HN 0.351 nan 8.180 nan 0.000 0.489 176 I N 0.892 121.575 120.570 0.189 0.000 2.750 176 I HA 0.791 4.961 4.170 -0.000 0.000 0.308 176 I C -0.754 175.418 176.117 0.090 0.000 1.016 176 I CA -1.378 59.922 61.300 -0.000 0.000 1.098 176 I CB 2.080 39.899 38.000 -0.301 0.000 1.279 176 I HN 0.498 nan 8.210 nan 0.000 0.454 177 Q N 4.075 123.907 119.800 0.053 0.000 2.269 177 Q HA 0.681 5.021 4.340 -0.000 0.000 0.263 177 Q C -1.518 174.503 176.000 0.035 0.000 0.983 177 Q CA -0.742 55.092 55.803 0.051 0.000 0.777 177 Q CB 1.940 30.713 28.738 0.058 0.000 1.273 177 Q HN 0.799 nan 8.270 nan 0.000 0.440 178 V N 0.056 119.981 119.914 0.018 0.000 3.001 178 V HA 0.903 5.023 4.120 -0.000 0.000 0.314 178 V C 0.128 176.248 176.094 0.044 0.000 1.099 178 V CA -0.345 61.973 62.300 0.031 0.000 0.989 178 V CB 1.659 33.465 31.823 -0.027 0.000 1.040 178 V HN 0.957 nan 8.190 nan 0.000 0.434 179 S N 1.762 117.504 115.700 0.069 0.000 2.614 179 S HA 0.278 4.747 4.470 -0.000 0.000 0.265 179 S C 0.752 175.433 174.600 0.135 0.000 1.303 179 S CA 0.360 58.616 58.200 0.092 0.000 1.000 179 S CB 0.499 63.753 63.200 0.090 0.000 0.935 179 S HN 1.197 nan 8.310 nan 0.000 0.551 180 Y N 1.162 121.483 120.300 0.035 0.000 2.165 180 Y HA -0.120 4.429 4.550 -0.000 0.000 0.286 180 Y C 2.371 178.336 175.900 0.108 0.000 1.155 180 Y CA 2.409 60.555 58.100 0.075 0.000 1.164 180 Y CB -0.634 37.848 38.460 0.037 0.000 0.978 180 Y HN 0.904 nan 8.280 nan 0.000 0.513 181 E N 0.204 120.381 120.200 -0.039 0.000 2.085 181 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 181 E C 2.192 178.722 176.600 -0.117 0.000 0.994 181 E CA 2.001 58.320 56.400 -0.135 0.000 0.801 181 E CB -0.228 29.476 29.700 0.007 0.000 0.743 181 E HN 0.689 nan 8.360 nan 0.000 0.453 182 Q N -1.183 118.606 119.800 -0.019 0.000 2.050 182 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 182 Q C 2.104 178.058 176.000 -0.077 0.000 0.980 182 Q CA 1.629 57.443 55.803 0.017 0.000 0.840 182 Q CB -0.412 28.388 28.738 0.102 0.000 0.898 182 Q HN 0.482 nan 8.270 nan 0.000 0.424 183 Y N 1.312 121.485 120.300 -0.212 0.000 2.128 183 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 183 Y C 1.760 177.446 175.900 -0.356 0.000 1.154 183 Y CA 1.370 59.311 58.100 -0.265 0.000 1.149 183 Y CB -0.317 38.036 38.460 -0.177 0.000 0.976 183 Y HN -0.013 nan 8.280 nan 0.000 0.505 184 L N 0.173 120.953 121.223 -0.738 0.000 1.976 184 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 184 L C 2.750 179.069 176.870 -0.919 0.000 1.071 184 L CA 1.848 56.045 54.840 -1.071 0.000 0.746 184 L CB -0.984 40.555 42.059 -0.866 0.000 0.890 184 L HN 0.420 nan 8.230 nan 0.000 0.432 185 S N -1.016 114.425 115.700 -0.431 0.000 2.584 185 S HA -0.199 4.270 4.470 -0.000 0.000 0.240 185 S C 1.722 176.257 174.600 -0.108 0.000 0.975 185 S CA 0.911 59.029 58.200 -0.137 0.000 0.949 185 S CB -0.323 62.866 63.200 -0.018 0.000 0.761 185 S HN 0.412 nan 8.310 nan 0.000 0.536 186 M N 0.769 120.216 119.600 -0.255 0.000 2.257 186 M HA 0.082 4.561 4.480 -0.000 0.000 0.260 186 M C 1.928 178.095 176.300 -0.222 0.000 1.102 186 M CA 1.182 56.359 55.300 -0.204 0.000 1.169 186 M CB -0.279 32.101 32.600 -0.366 0.000 1.323 186 M HN 0.245 nan 8.290 nan 0.000 0.447 187 V N 1.307 120.965 119.914 -0.427 0.000 2.380 187 V HA -0.285 3.834 4.120 -0.000 0.000 0.251 187 V C 2.120 178.143 176.094 -0.119 0.000 1.063 187 V CA 1.723 63.815 62.300 -0.347 0.000 1.055 187 V CB -0.969 30.505 31.823 -0.581 0.000 0.657 187 V HN 0.426 nan 8.190 nan 0.000 0.455 188 F N 1.172 121.033 119.950 -0.149 0.000 2.583 188 F HA -0.021 4.506 4.527 -0.000 0.000 0.297 188 F C 1.804 177.570 175.800 -0.057 0.000 1.131 188 F CA 0.233 58.175 58.000 -0.095 0.000 1.467 188 F CB -1.397 37.547 39.000 -0.094 0.000 1.097 188 F HN 0.307 nan 8.300 nan 0.000 0.586 189 S N 0.000 115.771 115.700 0.119 0.000 2.498 189 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 189 S CA 0.000 58.246 58.200 0.076 0.000 1.107 189 S CB 0.000 63.236 63.200 0.061 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517