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 2zrs_1_C 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 VF 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 0.000 175.814 175.800 0.023 0.000 0.967 27 F CA 0.000 58.016 58.000 0.027 0.000 1.383 27 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 28 L N -0.374 120.904 121.223 0.092 0.000 2.624 28 L HA 0.254 4.593 4.340 -0.001 0.000 0.222 28 L C 2.081 179.096 176.870 0.241 0.000 1.046 28 L CA 0.932 55.819 54.840 0.079 0.000 0.872 28 L CB -0.757 41.346 42.059 0.074 0.000 1.190 28 L HN 0.399 nan 8.230 nan 0.000 0.487 29 W N 1.854 123.226 121.300 0.120 0.000 2.274 29 W HA -0.419 4.241 4.660 -0.000 0.000 0.314 29 W C 1.836 178.327 176.519 -0.046 0.000 1.254 29 W CA 2.233 59.606 57.345 0.046 0.000 1.265 29 W CB -0.211 29.266 29.460 0.029 0.000 1.141 29 W HN 0.607 nan 8.180 nan 0.000 0.505 30 N N 0.361 118.936 118.700 -0.207 0.000 2.188 30 N HA -0.182 4.558 4.740 -0.001 0.000 0.184 30 N C 1.451 176.768 175.510 -0.321 0.000 1.018 30 N CA 2.419 55.237 53.050 -0.387 0.000 0.858 30 N CB -1.237 37.092 38.487 -0.264 0.000 0.989 30 N HN 0.137 nan 8.380 nan 0.000 0.426 31 V N 0.744 120.546 119.914 -0.187 0.000 2.233 31 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 31 V C 2.084 178.042 176.094 -0.226 0.000 1.050 31 V CA 1.937 64.159 62.300 -0.129 0.000 1.010 31 V CB -1.102 30.748 31.823 0.046 0.000 0.637 31 V HN 0.291 nan 8.190 nan 0.000 0.444 32 F N 2.506 122.263 119.950 -0.322 0.000 2.037 32 F HA -0.353 4.174 4.527 -0.000 0.000 0.296 32 F C 2.421 177.904 175.800 -0.528 0.000 1.132 32 F CA 2.634 60.323 58.000 -0.520 0.000 1.211 32 F CB -0.852 37.974 39.000 -0.290 0.000 0.951 32 F HN 0.401 nan 8.300 nan 0.000 0.503 33 Q N -0.102 119.008 119.800 -1.150 0.000 2.329 33 Q HA 0.048 4.388 4.340 -0.001 0.000 0.208 33 Q C 1.725 177.304 176.000 -0.701 0.000 0.934 33 Q CA 0.278 55.355 55.803 -1.210 0.000 0.951 33 Q CB -0.241 27.835 28.738 -1.103 0.000 1.017 33 Q HN 0.581 nan 8.270 nan 0.000 0.490 34 R N -0.047 120.123 120.500 -0.550 0.000 2.373 34 R HA 0.155 4.494 4.340 -0.001 0.000 0.221 34 R C 1.262 177.376 176.300 -0.311 0.000 0.893 34 R CA 0.210 56.090 56.100 -0.368 0.000 1.049 34 R CB 0.758 30.887 30.300 -0.285 0.000 1.119 34 R HN 0.164 nan 8.270 nan 0.000 0.535 35 V N 0.599 120.290 119.914 -0.372 0.000 2.379 35 V HA -0.101 4.019 4.120 -0.001 0.000 0.243 35 V C 0.566 176.489 176.094 -0.285 0.000 1.035 35 V CA 1.165 63.295 62.300 -0.283 0.000 1.035 35 V CB -0.214 31.428 31.823 -0.301 0.000 0.673 35 V HN 0.214 nan 8.190 nan 0.000 0.457 36 D N 0.538 120.690 120.400 -0.412 0.000 2.344 36 D HA 0.061 4.701 4.640 -0.001 0.000 0.253 36 D C 1.244 177.359 176.300 -0.309 0.000 1.255 36 D CA -0.016 53.779 54.000 -0.340 0.000 0.894 36 D CB 0.806 41.356 40.800 -0.416 0.000 1.067 36 D HN 0.033 nan 8.370 nan 0.000 0.492 37 K N 3.056 123.330 120.400 -0.209 0.000 2.031 37 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 37 K C 1.067 177.572 176.600 -0.158 0.000 1.049 37 K CA 1.162 57.343 56.287 -0.176 0.000 0.939 37 K CB -0.589 31.834 32.500 -0.129 0.000 0.717 37 K HN 0.629 nan 8.250 nan 0.000 0.438 38 D N 0.604 120.925 120.400 -0.132 0.000 2.358 38 D HA -0.029 4.611 4.640 -0.001 0.000 0.241 38 D C 0.227 176.459 176.300 -0.114 0.000 1.094 38 D CA -0.005 53.933 54.000 -0.103 0.000 0.907 38 D CB 0.010 40.767 40.800 -0.072 0.000 0.893 38 D HN 0.115 nan 8.370 nan 0.000 0.528 39 R N -1.581 118.815 120.500 -0.172 0.000 3.943 39 R HA -0.245 4.095 4.340 -0.001 0.000 0.459 39 R C 0.612 176.831 176.300 -0.134 0.000 0.939 39 R CA 0.984 56.970 56.100 -0.190 0.000 1.515 39 R CB -2.486 27.730 30.300 -0.140 0.000 2.164 39 R HN 0.306 nan 8.270 nan 0.000 0.516 40 S N -0.775 114.874 115.700 -0.085 0.000 2.614 40 S HA 0.203 4.672 4.470 -0.001 0.000 0.251 40 S C 1.864 176.495 174.600 0.051 0.000 1.388 40 S CA 0.427 58.619 58.200 -0.013 0.000 0.973 40 S CB 0.754 63.951 63.200 -0.005 0.000 0.926 40 S HN 0.445 nan 8.310 nan 0.000 0.580 41 G N 0.441 109.303 108.800 0.104 0.000 2.453 41 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.215 41 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.215 41 G C 0.482 175.517 174.900 0.226 0.000 1.201 41 G CA 1.101 46.314 45.100 0.187 0.000 0.784 41 G HN 0.790 nan 8.290 nan 0.000 0.545 42 V N 0.380 120.382 119.914 0.146 0.000 2.924 42 V HA 0.449 4.568 4.120 -0.001 0.000 0.305 42 V C -0.018 176.148 176.094 0.119 0.000 1.073 42 V CA -0.519 61.867 62.300 0.145 0.000 1.098 42 V CB 1.076 32.959 31.823 0.100 0.000 1.000 42 V HN 0.254 nan 8.190 nan 0.000 0.484 43 I N 3.017 123.674 120.570 0.145 0.000 2.390 43 I HA 0.421 4.591 4.170 -0.001 0.000 0.283 43 I C 0.642 176.819 176.117 0.100 0.000 1.016 43 I CA -0.168 61.184 61.300 0.087 0.000 1.151 43 I CB 1.316 39.374 38.000 0.096 0.000 1.293 43 I HN 0.837 nan 8.210 nan 0.000 0.458 44 S N 2.275 118.011 115.700 0.060 0.000 2.632 44 S HA 0.284 4.754 4.470 -0.001 0.000 0.267 44 S C 0.563 175.202 174.600 0.065 0.000 1.193 44 S CA -0.330 57.907 58.200 0.062 0.000 1.003 44 S CB 1.037 64.260 63.200 0.039 0.000 1.073 44 S HN 0.575 nan 8.310 nan 0.000 0.553 45 D N 1.520 121.956 120.400 0.060 0.000 2.077 45 D HA -0.060 4.580 4.640 -0.001 0.000 0.193 45 D C 2.321 178.646 176.300 0.043 0.000 0.989 45 D CA 2.344 56.379 54.000 0.059 0.000 0.831 45 D CB -1.000 39.835 40.800 0.059 0.000 0.979 45 D HN 0.837 nan 8.370 nan 0.000 0.449 46 T N -1.120 113.452 114.554 0.031 0.000 2.802 46 T HA -0.215 4.134 4.350 -0.001 0.000 0.269 46 T C 1.773 176.474 174.700 0.001 0.000 1.062 46 T CA 1.356 63.466 62.100 0.016 0.000 1.133 46 T CB -0.271 68.601 68.868 0.008 0.000 0.852 46 T HN -0.021 nan 8.240 nan 0.000 0.485 47 E N 0.233 120.434 120.200 0.002 0.000 2.216 47 E HA 0.182 4.531 4.350 -0.001 0.000 0.192 47 E C 1.769 178.361 176.600 -0.013 0.000 0.988 47 E CA 0.193 56.581 56.400 -0.019 0.000 0.834 47 E CB -0.283 29.404 29.700 -0.022 0.000 0.772 47 E HN 0.475 nan 8.360 nan 0.000 0.479 48 L N 0.300 121.530 121.223 0.013 0.000 2.127 48 L HA -0.048 4.292 4.340 -0.001 0.000 0.203 48 L C 1.728 178.561 176.870 -0.063 0.000 1.080 48 L CA 1.388 56.236 54.840 0.012 0.000 0.768 48 L CB -0.194 41.891 42.059 0.043 0.000 0.924 48 L HN 0.032 nan 8.230 nan 0.000 0.444 49 Q N -0.840 118.931 119.800 -0.049 0.000 2.376 49 Q HA -0.286 4.053 4.340 -0.001 0.000 0.211 49 Q C 2.038 178.002 176.000 -0.060 0.000 0.986 49 Q CA 1.485 57.258 55.803 -0.051 0.000 0.886 49 Q CB -0.173 28.587 28.738 0.038 0.000 0.927 49 Q HN 0.548 nan 8.270 nan 0.000 0.457 50 Q N 0.365 120.130 119.800 -0.059 0.000 1.965 50 Q HA -0.064 4.275 4.340 -0.001 0.000 0.200 50 Q C 1.833 177.786 176.000 -0.078 0.000 0.981 50 Q CA 1.734 57.496 55.803 -0.068 0.000 0.834 50 Q CB -0.258 28.439 28.738 -0.068 0.000 0.900 50 Q HN 0.443 nan 8.270 nan 0.000 0.426 51 A N -0.355 122.424 122.820 -0.069 0.000 2.235 51 A HA 0.206 4.526 4.320 -0.001 0.000 0.208 51 A C -0.259 177.278 177.584 -0.078 0.000 1.172 51 A CA 0.090 52.097 52.037 -0.049 0.000 0.786 51 A CB -0.381 18.622 19.000 0.005 0.000 0.804 51 A HN 0.284 nan 8.150 nan 0.000 0.479 52 L N -1.794 119.332 121.223 -0.162 0.000 2.406 52 L HA 0.726 5.065 4.340 -0.001 0.000 0.272 52 L C -0.060 176.713 176.870 -0.162 0.000 0.980 52 L CA -0.799 53.881 54.840 -0.265 0.000 0.831 52 L CB 0.999 42.728 42.059 -0.549 0.000 1.253 52 L HN 0.087 nan 8.230 nan 0.000 0.406 53 S N 1.195 116.890 115.700 -0.009 0.000 2.719 53 S HA 0.608 5.078 4.470 -0.001 0.000 0.285 53 S C 0.335 175.150 174.600 0.358 0.000 1.137 53 S CA -0.168 58.146 58.200 0.190 0.000 1.012 53 S CB 1.159 64.472 63.200 0.189 0.000 1.134 53 S HN 0.820 nan 8.310 nan 0.000 0.544 54 N N -0.929 117.976 118.700 0.341 0.000 2.166 54 N HA 0.240 4.979 4.740 -0.001 0.000 0.213 54 N C 1.303 176.891 175.510 0.129 0.000 1.222 54 N CA 0.512 53.671 53.050 0.182 0.000 0.900 54 N CB 0.425 38.947 38.487 0.058 0.000 1.055 54 N HN 1.091 nan 8.380 nan 0.000 0.515 55 G N 1.169 110.101 108.800 0.219 0.000 2.812 55 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.219 55 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.219 55 G C 1.133 175.953 174.900 -0.134 0.000 1.275 55 G CA 0.817 45.904 45.100 -0.021 0.000 0.769 55 G HN 0.306 nan 8.290 nan 0.000 0.527 56 T N -0.811 113.778 114.554 0.060 0.000 2.881 56 T HA -0.055 4.295 4.350 -0.001 0.000 0.270 56 T C 1.295 176.164 174.700 0.281 0.000 1.068 56 T CA 1.833 63.979 62.100 0.076 0.000 1.131 56 T CB -0.360 68.567 68.868 0.098 0.000 0.871 56 T HN 0.974 nan 8.240 nan 0.000 0.479 57 W N 1.047 122.354 121.300 0.012 0.000 1.796 57 W HA -0.259 4.401 4.660 -0.000 0.000 0.266 57 W C -0.075 176.451 176.519 0.012 0.000 1.069 57 W CA 0.082 57.436 57.345 0.015 0.000 0.455 57 W CB -2.112 27.356 29.460 0.013 0.000 2.095 57 W HN 0.372 nan 8.180 nan 0.000 1.161 58 T N -0.932 113.757 114.554 0.225 0.000 2.837 58 T HA 0.508 4.857 4.350 -0.001 0.000 0.285 58 T C -1.910 172.845 174.700 0.091 0.000 0.984 58 T CA -1.816 60.350 62.100 0.110 0.000 1.049 58 T CB 1.973 70.887 68.868 0.075 0.000 0.947 58 T HN -0.268 nan 8.240 nan 0.000 0.472 59 P HA -0.033 nan 4.420 nan 0.000 0.261 59 P C -0.098 177.272 177.300 0.116 0.000 1.158 59 P CA -0.077 63.067 63.100 0.074 0.000 0.758 59 P CB -0.033 31.695 31.700 0.047 0.000 0.763 60 F N 3.456 123.416 119.950 0.016 0.000 2.604 60 F HA -0.129 4.397 4.527 -0.001 0.000 0.393 60 F C 1.502 177.318 175.800 0.027 0.000 1.043 60 F CA 0.383 58.399 58.000 0.027 0.000 1.227 60 F CB -0.160 38.849 39.000 0.015 0.000 1.016 60 F HN 0.348 nan 8.300 nan 0.000 0.556 61 N N 7.434 126.066 118.700 -0.113 0.000 2.142 61 N HA -0.112 4.627 4.740 -0.001 0.000 0.282 61 N C -1.792 173.795 175.510 0.128 0.000 1.342 61 N CA -0.717 52.319 53.050 -0.024 0.000 0.831 61 N CB 0.785 39.197 38.487 -0.125 0.000 1.083 61 N HN 0.331 nan 8.380 nan 0.000 0.492 62 P HA -0.094 nan 4.420 nan 0.000 0.217 62 P C 1.358 178.716 177.300 0.097 0.000 1.151 62 P CA 0.571 63.736 63.100 0.107 0.000 0.828 62 P CB 0.237 31.978 31.700 0.068 0.000 0.788 63 V N -0.366 119.590 119.914 0.070 0.000 2.407 63 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 63 V C 2.202 178.343 176.094 0.078 0.000 1.055 63 V CA 2.465 64.802 62.300 0.061 0.000 1.049 63 V CB -2.182 29.666 31.823 0.042 0.000 0.662 63 V HN 0.165 nan 8.190 nan 0.000 0.455 64 T N 0.069 114.676 114.554 0.088 0.000 2.881 64 T HA -0.117 4.233 4.350 -0.001 0.000 0.270 64 T C 1.889 176.695 174.700 0.177 0.000 1.068 64 T CA 1.439 63.605 62.100 0.110 0.000 1.131 64 T CB -0.121 68.800 68.868 0.090 0.000 0.871 64 T HN 0.333 nan 8.240 nan 0.000 0.479 65 V N 0.834 120.862 119.914 0.189 0.000 2.407 65 V HA -0.009 4.110 4.120 -0.001 0.000 0.245 65 V C 2.605 178.767 176.094 0.114 0.000 1.041 65 V CA 1.233 63.628 62.300 0.158 0.000 1.040 65 V CB -0.417 31.494 31.823 0.148 0.000 0.671 65 V HN 0.196 nan 8.190 nan 0.000 0.455 66 R N 0.837 121.396 120.500 0.097 0.000 2.070 66 R HA -0.119 4.220 4.340 -0.001 0.000 0.233 66 R C 2.562 178.910 176.300 0.079 0.000 1.137 66 R CA 1.937 58.085 56.100 0.080 0.000 0.945 66 R CB -0.793 29.547 30.300 0.067 0.000 0.845 66 R HN 0.512 nan 8.270 nan 0.000 0.430 67 S N 0.398 116.147 115.700 0.081 0.000 2.380 67 S HA -0.235 4.235 4.470 -0.001 0.000 0.229 67 S C 1.850 176.502 174.600 0.086 0.000 1.050 67 S CA 1.790 60.037 58.200 0.079 0.000 1.100 67 S CB -0.492 62.755 63.200 0.078 0.000 0.984 67 S HN 0.174 nan 8.310 nan 0.000 0.434 68 I N 1.524 122.165 120.570 0.117 0.000 2.113 68 I HA -0.120 4.050 4.170 -0.001 0.000 0.238 68 I C 2.125 178.291 176.117 0.081 0.000 1.070 68 I CA 0.922 62.299 61.300 0.128 0.000 1.332 68 I CB -0.632 37.499 38.000 0.219 0.000 1.044 68 I HN 0.222 nan 8.210 nan 0.000 0.402 69 I N -0.052 120.581 120.570 0.105 0.000 2.194 69 I HA -0.350 3.820 4.170 -0.001 0.000 0.246 69 I C 2.691 178.875 176.117 0.113 0.000 1.093 69 I CA 1.868 63.239 61.300 0.118 0.000 1.355 69 I CB -1.468 36.598 38.000 0.109 0.000 1.046 69 I HN 0.320 nan 8.210 nan 0.000 0.413 70 S N 0.204 115.950 115.700 0.077 0.000 2.419 70 S HA -0.217 4.253 4.470 -0.001 0.000 0.235 70 S C 2.073 176.685 174.600 0.020 0.000 1.019 70 S CA 1.154 59.384 58.200 0.051 0.000 0.982 70 S CB -0.251 62.972 63.200 0.040 0.000 0.789 70 S HN 0.392 nan 8.310 nan 0.000 0.490 71 M N -0.778 118.824 119.600 0.003 0.000 2.296 71 M HA 0.086 4.566 4.480 -0.001 0.000 0.265 71 M C 0.151 176.322 176.300 -0.214 0.000 1.064 71 M CA 1.260 56.492 55.300 -0.114 0.000 1.109 71 M CB 0.014 32.496 32.600 -0.196 0.000 1.396 71 M HN 0.424 nan 8.290 nan 0.000 0.430 72 F N -1.061 118.856 119.950 -0.055 0.000 2.791 72 F HA 0.161 4.688 4.527 -0.001 0.000 0.308 72 F C 0.390 176.200 175.800 0.017 0.000 1.138 72 F CA -0.431 57.559 58.000 -0.017 0.000 1.294 72 F CB 0.370 39.367 39.000 -0.005 0.000 0.975 72 F HN -0.138 nan 8.300 nan 0.000 0.512 73 D N 0.578 121.044 120.400 0.109 0.000 2.943 73 D HA 0.095 4.735 4.640 -0.001 0.000 0.249 73 D C 1.823 178.156 176.300 0.055 0.000 1.231 73 D CA 0.008 54.066 54.000 0.097 0.000 0.979 73 D CB 0.165 41.013 40.800 0.080 0.000 1.053 73 D HN 0.053 nan 8.370 nan 0.000 0.504 74 R N 0.519 121.053 120.500 0.056 0.000 2.204 74 R HA -0.177 4.163 4.340 -0.001 0.000 0.253 74 R C 1.094 177.409 176.300 0.026 0.000 1.172 74 R CA 1.634 57.750 56.100 0.027 0.000 0.994 74 R CB 0.239 30.560 30.300 0.035 0.000 0.874 74 R HN 0.367 nan 8.270 nan 0.000 0.462 75 E N -1.868 118.356 120.200 0.040 0.000 2.526 75 E HA 0.096 4.445 4.350 -0.001 0.000 0.208 75 E C -0.531 176.090 176.600 0.035 0.000 0.997 75 E CA -0.051 56.370 56.400 0.035 0.000 0.961 75 E CB 0.351 30.076 29.700 0.043 0.000 1.030 75 E HN 0.328 nan 8.360 nan 0.000 0.483 76 N N 1.949 120.672 118.700 0.039 0.000 2.699 76 N HA -0.188 4.552 4.740 -0.001 0.000 0.257 76 N C 0.511 176.048 175.510 0.044 0.000 1.077 76 N CA 0.496 53.569 53.050 0.038 0.000 0.702 76 N CB -0.154 38.349 38.487 0.027 0.000 0.886 76 N HN 0.231 nan 8.380 nan 0.000 0.549 77 K N 0.551 120.985 120.400 0.056 0.000 2.358 77 K HA 0.417 4.737 4.320 -0.001 0.000 0.197 77 K C 1.030 177.666 176.600 0.060 0.000 1.025 77 K CA 0.479 56.801 56.287 0.057 0.000 1.104 77 K CB 0.545 33.084 32.500 0.065 0.000 0.855 77 K HN 0.498 nan 8.250 nan 0.000 0.531 78 A N 0.369 123.226 122.820 0.062 0.000 2.910 78 A HA -0.190 4.130 4.320 -0.001 0.000 0.267 78 A C 0.682 178.312 177.584 0.076 0.000 1.310 78 A CA 1.337 53.412 52.037 0.063 0.000 0.934 78 A CB -1.961 17.070 19.000 0.052 0.000 1.057 78 A HN 0.744 nan 8.150 nan 0.000 0.742 79 G N -2.982 105.872 108.800 0.090 0.000 3.085 79 G HA2 0.740 4.699 3.960 -0.001 0.000 0.264 79 G HA3 0.740 4.699 3.960 -0.001 0.000 0.264 79 G C -0.443 174.543 174.900 0.142 0.000 1.206 79 G CA 0.279 45.445 45.100 0.111 0.000 0.809 79 G HN 1.768 nan 8.290 nan 0.000 0.592 80 V N 0.656 120.674 119.914 0.174 0.000 2.851 80 V HA 0.413 4.533 4.120 -0.001 0.000 0.290 80 V C -0.771 175.467 176.094 0.239 0.000 1.330 80 V CA -0.560 61.864 62.300 0.207 0.000 0.944 80 V CB 1.320 33.289 31.823 0.243 0.000 1.090 80 V HN 1.236 nan 8.190 nan 0.000 0.436 81 N N 4.458 123.277 118.700 0.198 0.000 2.326 81 N HA 0.185 4.925 4.740 -0.001 0.000 0.239 81 N C 0.922 176.539 175.510 0.179 0.000 1.301 81 N CA 0.056 53.221 53.050 0.191 0.000 0.909 81 N CB 0.378 38.939 38.487 0.124 0.000 1.156 81 N HN 0.593 nan 8.380 nan 0.000 0.462 82 F N 1.047 120.886 119.950 -0.185 0.000 2.069 82 F HA -0.156 4.371 4.527 -0.001 0.000 0.298 82 F C 2.111 177.791 175.800 -0.199 0.000 1.113 82 F CA 1.740 59.377 58.000 -0.606 0.000 1.214 82 F CB -1.111 37.131 39.000 -1.262 0.000 0.978 82 F HN 0.618 nan 8.300 nan 0.000 0.474 83 S N -1.018 114.463 115.700 -0.365 0.000 2.711 83 S HA -0.094 4.375 4.470 -0.001 0.000 0.237 83 S C 1.234 175.746 174.600 -0.147 0.000 0.971 83 S CA 1.040 59.016 58.200 -0.373 0.000 0.964 83 S CB -0.538 62.517 63.200 -0.241 0.000 0.775 83 S HN 0.717 nan 8.310 nan 0.000 0.540 84 E N -1.234 118.944 120.200 -0.037 0.000 2.679 84 E HA 0.286 4.636 4.350 -0.001 0.000 0.221 84 E C 0.662 177.310 176.600 0.079 0.000 0.928 84 E CA -0.249 56.209 56.400 0.095 0.000 1.296 84 E CB 0.095 29.898 29.700 0.172 0.000 1.235 84 E HN 0.440 nan 8.360 nan 0.000 0.622 85 F N 1.278 121.209 119.950 -0.032 0.000 2.407 85 F HA -0.093 4.433 4.527 -0.001 0.000 0.299 85 F C 2.008 177.799 175.800 -0.014 0.000 1.097 85 F CA 1.944 59.959 58.000 0.024 0.000 1.422 85 F CB -0.105 39.025 39.000 0.216 0.000 1.067 85 F HN 0.008 nan 8.300 nan 0.000 0.539 86 T N -1.670 112.847 114.554 -0.062 0.000 2.635 86 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 86 T C 2.324 176.967 174.700 -0.095 0.000 1.040 86 T CA 1.385 63.435 62.100 -0.083 0.000 1.156 86 T CB -1.558 67.262 68.868 -0.079 0.000 0.863 86 T HN 0.326 nan 8.240 nan 0.000 0.430 87 G N 1.032 109.689 108.800 -0.238 0.000 2.414 87 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.215 87 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.215 87 G C 1.685 176.057 174.900 -0.880 0.000 1.188 87 G CA 0.733 45.611 45.100 -0.370 0.000 0.783 87 G HN 0.418 nan 8.290 nan 0.000 0.537 88 V N -0.151 118.856 119.914 -1.512 0.000 2.257 88 V HA -0.310 3.809 4.120 -0.001 0.000 0.257 88 V C 2.266 178.126 176.094 -0.390 0.000 1.077 88 V CA 2.655 64.433 62.300 -0.871 0.000 1.063 88 V CB -0.535 30.943 31.823 -0.575 0.000 0.664 88 V HN 0.662 nan 8.190 nan 0.000 0.450 89 W N 0.517 121.438 121.300 -0.631 0.000 2.380 89 W HA -0.174 4.486 4.660 -0.001 0.000 0.317 89 W C 2.647 179.101 176.519 -0.109 0.000 1.196 89 W CA 2.046 59.144 57.345 -0.412 0.000 1.307 89 W CB -0.260 28.929 29.460 -0.452 0.000 1.157 89 W HN 0.020 nan 8.180 nan 0.000 0.483 90 K N -0.753 119.797 120.400 0.251 0.000 2.442 90 K HA -0.264 4.055 4.320 -0.001 0.000 0.199 90 K C 1.875 178.530 176.600 0.092 0.000 1.044 90 K CA 1.324 57.711 56.287 0.165 0.000 0.941 90 K CB -0.499 32.176 32.500 0.293 0.000 0.759 90 K HN 0.331 nan 8.250 nan 0.000 0.472 91 Y N 0.947 121.249 120.300 0.004 0.000 2.153 91 Y HA -0.160 4.389 4.550 -0.001 0.000 0.289 91 Y C 1.755 177.830 175.900 0.292 0.000 1.119 91 Y CA 1.215 59.414 58.100 0.165 0.000 1.116 91 Y CB -0.024 38.577 38.460 0.235 0.000 1.004 91 Y HN -0.072 nan 8.280 nan 0.000 0.501 92 I N -0.218 120.441 120.570 0.150 0.000 2.226 92 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 92 I C 2.138 178.279 176.117 0.040 0.000 1.100 92 I CA 1.763 63.130 61.300 0.113 0.000 1.374 92 I CB -1.960 36.025 38.000 -0.025 0.000 1.057 92 I HN 0.252 nan 8.210 nan 0.000 0.413 93 T N 1.173 115.548 114.554 -0.298 0.000 2.580 93 T HA -0.203 4.147 4.350 -0.001 0.000 0.265 93 T C 1.466 176.111 174.700 -0.091 0.000 1.063 93 T CA 1.777 63.641 62.100 -0.394 0.000 1.170 93 T CB -0.383 67.934 68.868 -0.919 0.000 0.863 93 T HN 0.312 nan 8.240 nan 0.000 0.418 94 D N -0.417 119.930 120.400 -0.087 0.000 2.378 94 D HA -0.040 4.600 4.640 -0.001 0.000 0.222 94 D C 1.494 177.773 176.300 -0.035 0.000 0.980 94 D CA 0.481 54.447 54.000 -0.056 0.000 0.907 94 D CB -0.124 40.622 40.800 -0.090 0.000 0.899 94 D HN 0.565 nan 8.370 nan 0.000 0.527 95 W N 1.106 122.395 121.300 -0.020 0.000 2.441 95 W HA -0.050 4.610 4.660 -0.000 0.000 0.302 95 W C 2.642 179.291 176.519 0.217 0.000 1.191 95 W CA 0.237 57.605 57.345 0.039 0.000 1.327 95 W CB -0.072 29.345 29.460 -0.072 0.000 1.128 95 W HN -0.056 nan 8.180 nan 0.000 0.522 96 Q N 0.093 120.253 119.800 0.599 0.000 2.096 96 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 96 Q C 1.930 178.221 176.000 0.485 0.000 0.982 96 Q CA 1.632 57.844 55.803 0.681 0.000 0.850 96 Q CB -0.386 28.606 28.738 0.424 0.000 0.901 96 Q HN 0.179 nan 8.270 nan 0.000 0.422 97 N N -0.547 118.318 118.700 0.275 0.000 2.223 97 N HA -0.119 4.620 4.740 -0.001 0.000 0.185 97 N C 1.679 177.278 175.510 0.147 0.000 1.016 97 N CA 0.882 54.028 53.050 0.159 0.000 0.863 97 N CB -0.117 38.413 38.487 0.072 0.000 0.983 97 N HN 0.063 nan 8.380 nan 0.000 0.429 98 V N 1.058 121.099 119.914 0.213 0.000 2.237 98 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 98 V C 2.043 178.371 176.094 0.389 0.000 1.046 98 V CA 1.597 64.064 62.300 0.279 0.000 1.007 98 V CB -0.779 31.241 31.823 0.327 0.000 0.638 98 V HN 0.224 nan 8.190 nan 0.000 0.445 99 F N 1.128 121.265 119.950 0.312 0.000 2.161 99 F HA -0.186 4.340 4.527 -0.001 0.000 0.300 99 F C 2.553 178.430 175.800 0.128 0.000 1.089 99 F CA 1.748 59.846 58.000 0.163 0.000 1.282 99 F CB -0.282 38.804 39.000 0.144 0.000 1.010 99 F HN -0.067 nan 8.300 nan 0.000 0.485 100 R N -0.233 120.299 120.500 0.053 0.000 2.092 100 R HA -0.094 4.245 4.340 -0.001 0.000 0.231 100 R C 1.733 177.901 176.300 -0.221 0.000 1.119 100 R CA 1.657 57.687 56.100 -0.117 0.000 0.970 100 R CB -0.901 29.454 30.300 0.093 0.000 0.864 100 R HN 0.419 nan 8.270 nan 0.000 0.440 101 T N -2.425 111.996 114.554 -0.221 0.000 3.509 101 T HA 0.028 4.378 4.350 -0.001 0.000 0.250 101 T C 0.652 174.873 174.700 -0.799 0.000 1.076 101 T CA 0.466 62.309 62.100 -0.429 0.000 0.966 101 T CB -0.185 68.418 68.868 -0.442 0.000 1.046 101 T HN 0.294 nan 8.240 nan 0.000 0.591 102 Y N -0.886 119.262 120.300 -0.254 0.000 2.450 102 Y HA 0.269 4.819 4.550 -0.001 0.000 0.279 102 Y C 1.016 176.720 175.900 -0.327 0.000 1.106 102 Y CA -0.944 56.992 58.100 -0.273 0.000 1.143 102 Y CB 0.438 38.724 38.460 -0.291 0.000 1.328 102 Y HN 0.262 nan 8.280 nan 0.000 0.553 103 D N 1.514 121.705 120.400 -0.349 0.000 2.941 103 D HA 0.033 4.673 4.640 -0.001 0.000 0.236 103 D C 0.953 177.142 176.300 -0.185 0.000 1.147 103 D CA 0.245 54.054 54.000 -0.319 0.000 0.975 103 D CB 0.005 40.512 40.800 -0.488 0.000 1.162 103 D HN 0.118 nan 8.370 nan 0.000 0.444 104 R N 0.394 120.813 120.500 -0.134 0.000 2.328 104 R HA -0.008 4.332 4.340 -0.001 0.000 0.206 104 R C 0.370 176.628 176.300 -0.071 0.000 0.990 104 R CA 0.457 56.498 56.100 -0.098 0.000 1.085 104 R CB 0.168 30.416 30.300 -0.087 0.000 0.998 104 R HN 0.451 nan 8.270 nan 0.000 0.484 105 D N -0.938 119.419 120.400 -0.072 0.000 2.369 105 D HA -0.033 4.607 4.640 -0.001 0.000 0.211 105 D C -0.149 176.122 176.300 -0.049 0.000 1.077 105 D CA -0.219 53.749 54.000 -0.053 0.000 0.842 105 D CB 0.022 40.793 40.800 -0.048 0.000 0.947 105 D HN -0.121 nan 8.370 nan 0.000 0.509 106 N N 0.192 118.856 118.700 -0.060 0.000 2.738 106 N HA -0.166 4.574 4.740 -0.001 0.000 0.249 106 N C 0.056 175.550 175.510 -0.027 0.000 1.047 106 N CA 1.155 54.178 53.050 -0.044 0.000 0.707 106 N CB -1.762 36.704 38.487 -0.036 0.000 0.937 106 N HN 0.476 nan 8.380 nan 0.000 0.545 107 S N -4.301 111.387 115.700 -0.020 0.000 2.733 107 S HA 0.514 4.984 4.470 -0.001 0.000 0.270 107 S C 1.303 175.907 174.600 0.007 0.000 1.062 107 S CA 0.743 58.934 58.200 -0.015 0.000 1.256 107 S CB 1.474 64.660 63.200 -0.024 0.000 1.187 107 S HN 1.003 nan 8.310 nan 0.000 0.666 108 G N 1.535 110.376 108.800 0.068 0.000 2.376 108 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.208 108 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.208 108 G C -0.086 174.983 174.900 0.282 0.000 1.032 108 G CA 0.067 45.271 45.100 0.174 0.000 0.641 108 G HN 0.314 nan 8.290 nan 0.000 0.503 109 M N 1.211 120.898 119.600 0.144 0.000 2.537 109 M HA 0.593 5.072 4.480 -0.001 0.000 0.324 109 M C -0.102 176.247 176.300 0.081 0.000 1.187 109 M CA -1.031 54.352 55.300 0.138 0.000 0.993 109 M CB 1.336 33.970 32.600 0.058 0.000 1.666 109 M HN 0.040 nan 8.290 nan 0.000 0.461 110 I N 2.821 123.435 120.570 0.074 0.000 2.291 110 I HA 0.118 4.287 4.170 -0.001 0.000 0.290 110 I C 0.049 176.136 176.117 -0.049 0.000 1.050 110 I CA -0.618 60.659 61.300 -0.038 0.000 1.245 110 I CB -0.012 37.925 38.000 -0.105 0.000 1.405 110 I HN 0.608 nan 8.210 nan 0.000 0.478 111 D N 5.890 126.252 120.400 -0.064 0.000 2.398 111 D HA 0.082 4.722 4.640 -0.001 0.000 0.247 111 D C 1.130 177.372 176.300 -0.096 0.000 1.227 111 D CA -0.523 53.440 54.000 -0.062 0.000 0.980 111 D CB 0.842 41.612 40.800 -0.051 0.000 1.106 111 D HN 0.537 nan 8.370 nan 0.000 0.493 112 K N -0.038 120.306 120.400 -0.092 0.000 2.211 112 K HA -0.185 4.134 4.320 -0.001 0.000 0.203 112 K C 1.356 177.831 176.600 -0.208 0.000 1.050 112 K CA 1.224 57.422 56.287 -0.149 0.000 0.945 112 K CB -0.306 32.144 32.500 -0.084 0.000 0.732 112 K HN 0.428 nan 8.250 nan 0.000 0.451 113 N N 0.587 119.208 118.700 -0.131 0.000 2.207 113 N HA -0.093 4.647 4.740 -0.001 0.000 0.182 113 N C 1.453 176.893 175.510 -0.116 0.000 1.020 113 N CA 0.945 53.928 53.050 -0.111 0.000 0.858 113 N CB 0.153 38.602 38.487 -0.062 0.000 0.991 113 N HN 0.304 nan 8.380 nan 0.000 0.427 114 E N 0.517 120.649 120.200 -0.113 0.000 2.058 114 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 114 E C 1.934 178.399 176.600 -0.224 0.000 0.997 114 E CA 0.927 57.256 56.400 -0.118 0.000 0.801 114 E CB -0.123 29.501 29.700 -0.127 0.000 0.746 114 E HN 0.263 nan 8.360 nan 0.000 0.450 115 L N 1.673 122.746 121.223 -0.249 0.000 2.042 115 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 115 L C 2.165 178.856 176.870 -0.299 0.000 1.076 115 L CA 1.882 56.553 54.840 -0.281 0.000 0.749 115 L CB -0.339 41.585 42.059 -0.226 0.000 0.893 115 L HN -0.101 nan 8.230 nan 0.000 0.432 116 K N -0.040 120.160 120.400 -0.333 0.000 2.015 116 K HA -0.290 4.029 4.320 -0.001 0.000 0.216 116 K C 2.161 178.678 176.600 -0.138 0.000 1.052 116 K CA 2.513 58.644 56.287 -0.260 0.000 0.937 116 K CB -0.436 31.953 32.500 -0.186 0.000 0.719 116 K HN 0.756 nan 8.250 nan 0.000 0.446 117 Q N -0.847 118.875 119.800 -0.130 0.000 2.224 117 Q HA -0.020 4.319 4.340 -0.001 0.000 0.203 117 Q C 1.972 177.754 176.000 -0.364 0.000 0.970 117 Q CA 1.180 56.947 55.803 -0.060 0.000 0.865 117 Q CB -0.250 28.567 28.738 0.131 0.000 0.922 117 Q HN 0.305 nan 8.270 nan 0.000 0.445 118 A N 2.338 124.681 122.820 -0.794 0.000 1.835 118 A HA -0.114 4.206 4.320 -0.001 0.000 0.215 118 A C 2.227 179.632 177.584 -0.299 0.000 1.199 118 A CA 1.329 52.622 52.037 -1.239 0.000 0.615 118 A CB -0.848 17.640 19.000 -0.854 0.000 0.838 118 A HN 0.356 nan 8.150 nan 0.000 0.444 119 L N -0.122 121.081 121.223 -0.033 0.000 2.046 119 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 119 L C 2.824 179.830 176.870 0.225 0.000 1.077 119 L CA 1.552 56.510 54.840 0.197 0.000 0.747 119 L CB -0.810 41.333 42.059 0.140 0.000 0.896 119 L HN 0.366 nan 8.230 nan 0.000 0.432 120 S N 0.414 116.178 115.700 0.107 0.000 2.392 120 S HA -0.203 4.267 4.470 -0.001 0.000 0.232 120 S C 1.890 176.573 174.600 0.140 0.000 1.041 120 S CA 1.529 59.799 58.200 0.118 0.000 1.026 120 S CB -0.600 62.646 63.200 0.076 0.000 0.845 120 S HN 0.659 nan 8.310 nan 0.000 0.465 121 G N -0.781 108.109 108.800 0.151 0.000 2.712 121 G HA2 0.194 4.154 3.960 -0.001 0.000 0.212 121 G HA3 0.194 4.154 3.960 -0.001 0.000 0.212 121 G C 0.436 175.390 174.900 0.091 0.000 1.142 121 G CA -0.164 45.029 45.100 0.155 0.000 0.789 121 G HN 0.366 nan 8.290 nan 0.000 0.535 122 F N -0.047 119.974 119.950 0.119 0.000 2.190 122 F HA 0.502 5.028 4.527 -0.001 0.000 0.286 122 F C 1.624 177.426 175.800 0.004 0.000 1.025 122 F CA -0.172 57.879 58.000 0.084 0.000 1.135 122 F CB 1.091 40.219 39.000 0.215 0.000 1.748 122 F HN -0.078 nan 8.300 nan 0.000 0.542 123 G N -0.140 108.791 108.800 0.218 0.000 3.782 123 G HA2 0.219 4.178 3.960 -0.001 0.000 0.288 123 G HA3 0.219 4.178 3.960 -0.001 0.000 0.288 123 G C -1.142 173.641 174.900 -0.195 0.000 1.300 123 G CA 0.099 45.172 45.100 -0.045 0.000 1.261 123 G HN 0.319 nan 8.290 nan 0.000 0.591 124 Y N -0.475 119.897 120.300 0.120 0.000 2.621 124 Y HA 0.777 5.326 4.550 -0.001 0.000 0.334 124 Y C 0.469 176.403 175.900 0.058 0.000 1.074 124 Y CA -1.265 56.874 58.100 0.064 0.000 1.149 124 Y CB 1.887 40.375 38.460 0.047 0.000 1.302 124 Y HN -0.120 nan 8.280 nan 0.000 0.501 125 R N 1.668 122.306 120.500 0.231 0.000 2.515 125 R HA 0.603 4.943 4.340 -0.001 0.000 0.278 125 R C -2.348 173.982 176.300 0.050 0.000 1.107 125 R CA -0.742 55.432 56.100 0.123 0.000 0.945 125 R CB 1.673 32.021 30.300 0.081 0.000 1.219 125 R HN 0.728 nan 8.270 nan 0.000 0.434 126 L N -0.799 120.454 121.223 0.051 0.000 2.794 126 L HA 0.522 4.862 4.340 -0.001 0.000 0.261 126 L C 0.275 177.154 176.870 0.014 0.000 0.989 126 L CA -1.034 53.781 54.840 -0.042 0.000 0.900 126 L CB 1.045 42.994 42.059 -0.183 0.000 1.473 126 L HN 0.558 nan 8.230 nan 0.000 0.414 127 S N -1.152 114.518 115.700 -0.049 0.000 2.587 127 S HA 0.110 4.579 4.470 -0.001 0.000 0.260 127 S C 0.646 175.254 174.600 0.012 0.000 1.353 127 S CA 0.586 58.787 58.200 0.002 0.000 0.995 127 S CB 0.606 63.800 63.200 -0.011 0.000 0.912 127 S HN 0.898 nan 8.310 nan 0.000 0.568 128 D N 0.108 120.575 120.400 0.111 0.000 2.117 128 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 128 D C 1.916 178.322 176.300 0.176 0.000 0.982 128 D CA 1.418 55.555 54.000 0.229 0.000 0.828 128 D CB -0.262 40.628 40.800 0.151 0.000 0.967 128 D HN 0.660 nan 8.370 nan 0.000 0.464 129 Q N -0.646 119.193 119.800 0.065 0.000 2.083 129 Q HA -0.047 4.293 4.340 -0.001 0.000 0.198 129 Q C 2.036 178.029 176.000 -0.012 0.000 0.969 129 Q CA 0.898 56.728 55.803 0.046 0.000 0.838 129 Q CB -0.739 28.022 28.738 0.038 0.000 0.900 129 Q HN 0.366 nan 8.270 nan 0.000 0.436 130 F N 0.485 120.307 119.950 -0.212 0.000 2.115 130 F HA -0.321 4.206 4.527 -0.001 0.000 0.300 130 F C 1.511 177.204 175.800 -0.178 0.000 1.092 130 F CA 2.402 60.267 58.000 -0.225 0.000 1.245 130 F CB -0.622 38.209 39.000 -0.281 0.000 0.995 130 F HN 0.301 nan 8.300 nan 0.000 0.481 131 H N 0.186 119.008 119.070 -0.414 0.000 2.357 131 H HA -0.221 4.334 4.556 -0.001 0.000 0.296 131 H C 1.898 176.988 175.328 -0.397 0.000 1.108 131 H CA 1.641 57.397 56.048 -0.488 0.000 1.273 131 H CB -0.766 28.901 29.762 -0.159 0.000 1.367 131 H HN 0.332 nan 8.280 nan 0.000 0.498 132 D N 0.778 121.094 120.400 -0.139 0.000 2.154 132 D HA -0.191 4.449 4.640 -0.001 0.000 0.190 132 D C 2.206 178.405 176.300 -0.167 0.000 1.003 132 D CA 1.575 55.510 54.000 -0.109 0.000 0.849 132 D CB -0.494 40.268 40.800 -0.062 0.000 0.942 132 D HN 0.428 nan 8.370 nan 0.000 0.446 133 I N 0.671 121.091 120.570 -0.251 0.000 2.142 133 I HA -0.221 3.949 4.170 -0.001 0.000 0.240 133 I C 2.712 178.659 176.117 -0.282 0.000 1.078 133 I CA 0.552 61.715 61.300 -0.228 0.000 1.343 133 I CB -0.302 37.608 38.000 -0.150 0.000 1.046 133 I HN -0.023 nan 8.210 nan 0.000 0.405 134 L N 0.867 121.752 121.223 -0.564 0.000 2.021 134 L HA -0.274 4.066 4.340 -0.001 0.000 0.215 134 L C 2.539 179.426 176.870 0.029 0.000 1.074 134 L CA 1.698 56.382 54.840 -0.260 0.000 0.760 134 L CB -0.192 41.589 42.059 -0.464 0.000 0.889 134 L HN 0.174 nan 8.230 nan 0.000 0.433 135 I N -0.243 120.293 120.570 -0.057 0.000 2.252 135 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 135 I C 2.673 178.782 176.117 -0.013 0.000 1.102 135 I CA 1.376 62.682 61.300 0.009 0.000 1.385 135 I CB -1.561 36.428 38.000 -0.018 0.000 1.064 135 I HN 0.311 nan 8.210 nan 0.000 0.414 136 R N 1.076 121.535 120.500 -0.067 0.000 2.083 136 R HA -0.219 4.121 4.340 -0.001 0.000 0.237 136 R C 2.246 178.467 176.300 -0.131 0.000 1.137 136 R CA 1.626 57.677 56.100 -0.083 0.000 0.951 136 R CB -0.395 29.852 30.300 -0.090 0.000 0.851 136 R HN 0.144 nan 8.270 nan 0.000 0.434 137 K N -0.312 119.969 120.400 -0.199 0.000 2.209 137 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 137 K C 0.907 177.092 176.600 -0.693 0.000 1.048 137 K CA 1.523 57.537 56.287 -0.454 0.000 0.940 137 K CB 0.149 32.326 32.500 -0.539 0.000 0.729 137 K HN 0.150 nan 8.250 nan 0.000 0.451 138 F N -1.320 118.594 119.950 -0.060 0.000 2.577 138 F HA 0.183 4.709 4.527 -0.001 0.000 0.282 138 F C 0.183 175.954 175.800 -0.049 0.000 0.957 138 F CA -0.634 57.334 58.000 -0.054 0.000 1.168 138 F CB 0.018 38.987 39.000 -0.051 0.000 0.958 138 F HN -0.168 nan 8.300 nan 0.000 0.702 139 D N 1.855 122.329 120.400 0.123 0.000 2.383 139 D HA -0.000 4.639 4.640 -0.001 0.000 0.275 139 D C 1.298 177.611 176.300 0.022 0.000 1.344 139 D CA 0.407 54.443 54.000 0.059 0.000 0.984 139 D CB 0.488 41.309 40.800 0.034 0.000 1.104 139 D HN 0.193 nan 8.370 nan 0.000 0.524 140 R N 2.696 123.207 120.500 0.018 0.000 2.075 140 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 140 R C 1.976 178.275 176.300 -0.001 0.000 1.126 140 R CA 0.793 56.892 56.100 -0.001 0.000 0.963 140 R CB -0.190 30.107 30.300 -0.006 0.000 0.858 140 R HN 0.595 nan 8.270 nan 0.000 0.435 141 Q N 0.568 120.372 119.800 0.007 0.000 2.077 141 Q HA -0.170 4.169 4.340 -0.001 0.000 0.206 141 Q C 0.561 176.563 176.000 0.003 0.000 0.989 141 Q CA 1.907 57.716 55.803 0.010 0.000 0.853 141 Q CB -0.054 28.692 28.738 0.014 0.000 0.907 141 Q HN 0.556 nan 8.270 nan 0.000 0.418 142 G N 0.582 109.382 108.800 -0.000 0.000 2.248 142 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.252 142 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.252 142 G C 0.102 174.999 174.900 -0.006 0.000 1.085 142 G CA 0.335 45.430 45.100 -0.007 0.000 0.845 142 G HN 0.376 nan 8.290 nan 0.000 0.494 143 R N -0.374 120.124 120.500 -0.003 0.000 2.700 143 R HA 0.433 4.773 4.340 -0.001 0.000 0.399 143 R C 1.762 178.058 176.300 -0.007 0.000 1.115 143 R CA 0.452 56.549 56.100 -0.005 0.000 1.058 143 R CB 0.081 30.379 30.300 -0.004 0.000 1.389 143 R HN 1.324 nan 8.270 nan 0.000 0.582 144 G N 0.954 109.750 108.800 -0.008 0.000 2.175 144 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.265 144 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.265 144 G C -0.068 174.828 174.900 -0.007 0.000 0.979 144 G CA 0.290 45.384 45.100 -0.010 0.000 0.663 144 G HN 0.292 nan 8.290 nan 0.000 0.533 145 Q N 0.382 120.183 119.800 0.001 0.000 2.381 145 Q HA 0.438 4.777 4.340 -0.001 0.000 0.263 145 Q C 0.538 176.552 176.000 0.024 0.000 1.030 145 Q CA -0.724 55.083 55.803 0.007 0.000 0.772 145 Q CB 1.474 30.215 28.738 0.007 0.000 1.232 145 Q HN 0.375 nan 8.270 nan 0.000 0.476 146 I N 1.714 122.301 120.570 0.030 0.000 2.710 146 I HA 0.078 4.248 4.170 -0.001 0.000 0.286 146 I C 0.980 177.140 176.117 0.072 0.000 1.181 146 I CA 0.288 61.620 61.300 0.053 0.000 1.430 146 I CB 0.178 38.214 38.000 0.061 0.000 1.367 146 I HN 0.558 nan 8.210 nan 0.000 0.577 147 A N 6.239 129.093 122.820 0.056 0.000 2.388 147 A HA 0.291 4.611 4.320 -0.001 0.000 0.280 147 A C 0.890 178.499 177.584 0.042 0.000 1.377 147 A CA -0.150 51.919 52.037 0.054 0.000 0.863 147 A CB 0.033 19.034 19.000 0.001 0.000 1.416 147 A HN 0.689 nan 8.150 nan 0.000 0.517 148 F N 0.346 120.163 119.950 -0.222 0.000 2.053 148 F HA -0.112 4.415 4.527 -0.001 0.000 0.292 148 F C 2.310 177.935 175.800 -0.292 0.000 1.125 148 F CA 2.481 60.259 58.000 -0.370 0.000 1.193 148 F CB -0.179 38.503 39.000 -0.530 0.000 0.996 148 F HN 0.673 nan 8.300 nan 0.000 0.470 149 D N -0.164 120.126 120.400 -0.184 0.000 2.190 149 D HA -0.235 4.405 4.640 -0.001 0.000 0.200 149 D C 1.491 177.561 176.300 -0.383 0.000 0.992 149 D CA 1.668 55.271 54.000 -0.662 0.000 0.854 149 D CB -1.143 38.686 40.800 -1.618 0.000 0.936 149 D HN 0.308 nan 8.370 nan 0.000 0.462 150 D N 0.218 120.478 120.400 -0.233 0.000 2.081 150 D HA -0.157 4.483 4.640 -0.001 0.000 0.194 150 D C 1.813 178.003 176.300 -0.183 0.000 0.986 150 D CA 0.745 54.671 54.000 -0.124 0.000 0.837 150 D CB -1.045 39.746 40.800 -0.015 0.000 0.985 150 D HN 0.225 nan 8.370 nan 0.000 0.448 151 F N 1.839 121.616 119.950 -0.288 0.000 2.082 151 F HA -0.290 4.237 4.527 -0.001 0.000 0.298 151 F C 2.203 177.762 175.800 -0.403 0.000 1.091 151 F CA 1.285 59.108 58.000 -0.296 0.000 1.230 151 F CB -0.633 38.258 39.000 -0.182 0.000 0.983 151 F HN -0.074 nan 8.300 nan 0.000 0.485 152 I N -0.240 119.807 120.570 -0.872 0.000 2.087 152 I HA -0.415 3.755 4.170 -0.001 0.000 0.240 152 I C 2.521 178.206 176.117 -0.720 0.000 1.054 152 I CA 1.903 62.429 61.300 -1.291 0.000 1.311 152 I CB -0.827 36.389 38.000 -1.306 0.000 1.024 152 I HN 0.245 nan 8.210 nan 0.000 0.402 153 Q N 1.104 120.616 119.800 -0.479 0.000 1.978 153 Q HA -0.228 4.112 4.340 -0.001 0.000 0.211 153 Q C 2.168 177.915 176.000 -0.422 0.000 1.013 153 Q CA 2.630 58.251 55.803 -0.303 0.000 0.869 153 Q CB -1.108 27.542 28.738 -0.148 0.000 0.953 153 Q HN 0.554 nan 8.270 nan 0.000 0.415 154 G N -1.029 107.280 108.800 -0.819 0.000 2.507 154 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.221 154 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.221 154 G C 1.525 176.036 174.900 -0.647 0.000 1.119 154 G CA 1.231 45.575 45.100 -1.259 0.000 0.751 154 G HN 0.512 nan 8.290 nan 0.000 0.574 155 C N 0.018 118.989 119.300 -0.549 0.000 2.475 155 C HA 0.202 4.661 4.460 -0.001 0.000 0.279 155 C C 2.795 177.670 174.990 -0.192 0.000 1.322 155 C CA 0.240 58.993 59.018 -0.441 0.000 1.734 155 C CB -0.792 26.680 27.740 -0.447 0.000 2.005 155 C HN 0.484 nan 8.230 nan 0.000 0.495 156 I N 0.316 120.811 120.570 -0.124 0.000 2.353 156 I HA -0.114 4.056 4.170 -0.001 0.000 0.248 156 I C 2.427 178.538 176.117 -0.010 0.000 1.119 156 I CA 0.992 62.291 61.300 -0.003 0.000 1.417 156 I CB -0.583 37.443 38.000 0.043 0.000 1.078 156 I HN 0.099 nan 8.210 nan 0.000 0.421 157 V N 1.206 121.085 119.914 -0.058 0.000 2.287 157 V HA -0.308 3.812 4.120 -0.001 0.000 0.248 157 V C 2.430 178.534 176.094 0.016 0.000 1.053 157 V CA 1.971 64.284 62.300 0.022 0.000 1.027 157 V CB -0.430 31.467 31.823 0.123 0.000 0.646 157 V HN 0.400 nan 8.190 nan 0.000 0.447 158 L N -0.417 120.759 121.223 -0.079 0.000 2.141 158 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 158 L C 2.677 179.605 176.870 0.096 0.000 1.094 158 L CA 1.374 56.170 54.840 -0.072 0.000 0.763 158 L CB -0.383 41.456 42.059 -0.366 0.000 0.908 158 L HN 0.449 nan 8.230 nan 0.000 0.437 159 Q N 0.523 120.404 119.800 0.135 0.000 1.921 159 Q HA -0.321 4.019 4.340 -0.001 0.000 0.208 159 Q C 2.213 178.274 176.000 0.101 0.000 0.994 159 Q CA 2.015 57.917 55.803 0.165 0.000 0.857 159 Q CB -0.272 28.533 28.738 0.113 0.000 0.925 159 Q HN 0.264 nan 8.270 nan 0.000 0.421 160 R N -0.029 120.516 120.500 0.074 0.000 2.189 160 R HA -0.194 4.146 4.340 -0.001 0.000 0.252 160 R C 2.518 178.859 176.300 0.069 0.000 1.134 160 R CA 2.358 58.495 56.100 0.062 0.000 0.954 160 R CB -0.748 29.589 30.300 0.063 0.000 0.890 160 R HN 0.412 nan 8.270 nan 0.000 0.443 161 L N -1.447 119.823 121.223 0.078 0.000 2.027 161 L HA -0.156 4.184 4.340 -0.001 0.000 0.206 161 L C 2.370 179.310 176.870 0.116 0.000 1.074 161 L CA 1.697 56.589 54.840 0.087 0.000 0.745 161 L CB -0.683 41.413 42.059 0.063 0.000 0.898 161 L HN 0.289 nan 8.230 nan 0.000 0.433 162 T N -0.648 113.977 114.554 0.119 0.000 2.665 162 T HA -0.287 4.062 4.350 -0.001 0.000 0.268 162 T C 1.509 176.284 174.700 0.125 0.000 1.035 162 T CA 2.164 64.349 62.100 0.142 0.000 1.151 162 T CB -0.260 68.705 68.868 0.160 0.000 0.862 162 T HN 0.368 nan 8.240 nan 0.000 0.438 163 D N 0.223 120.669 120.400 0.077 0.000 2.104 163 D HA -0.051 4.589 4.640 -0.001 0.000 0.194 163 D C 1.960 178.264 176.300 0.006 0.000 0.994 163 D CA 1.006 55.025 54.000 0.031 0.000 0.830 163 D CB -0.244 40.567 40.800 0.018 0.000 0.959 163 D HN 0.394 nan 8.370 nan 0.000 0.452 164 I N -0.504 120.081 120.570 0.025 0.000 2.493 164 I HA -0.142 4.028 4.170 -0.001 0.000 0.254 164 I C 1.724 177.841 176.117 0.001 0.000 1.160 164 I CA 0.400 61.688 61.300 -0.020 0.000 1.445 164 I CB -0.141 37.875 38.000 0.027 0.000 1.086 164 I HN 0.075 nan 8.210 nan 0.000 0.433 165 F N 1.390 121.324 119.950 -0.026 0.000 2.335 165 F HA 0.026 4.553 4.527 -0.001 0.000 0.296 165 F C 2.401 178.205 175.800 0.006 0.000 1.091 165 F CA 0.967 58.976 58.000 0.016 0.000 1.399 165 F CB -0.100 38.912 39.000 0.020 0.000 1.067 165 F HN -0.219 nan 8.300 nan 0.000 0.520 166 R N 0.369 120.873 120.500 0.007 0.000 2.328 166 R HA -0.067 4.273 4.340 -0.001 0.000 0.207 166 R C 2.154 178.361 176.300 -0.156 0.000 1.056 166 R CA 0.955 57.019 56.100 -0.059 0.000 1.016 166 R CB -0.210 30.108 30.300 0.030 0.000 0.872 166 R HN 0.360 nan 8.270 nan 0.000 0.471 167 R N -0.985 119.379 120.500 -0.226 0.000 2.282 167 R HA -0.003 4.337 4.340 -0.001 0.000 0.195 167 R C 0.638 176.798 176.300 -0.233 0.000 0.909 167 R CA 0.690 56.647 56.100 -0.238 0.000 1.039 167 R CB 0.121 30.251 30.300 -0.284 0.000 1.015 167 R HN 0.156 nan 8.270 nan 0.000 0.513 168 Y N 1.531 121.689 120.300 -0.237 0.000 2.523 168 Y HA 0.239 4.788 4.550 -0.001 0.000 0.279 168 Y C 0.807 176.533 175.900 -0.289 0.000 1.139 168 Y CA -0.693 57.266 58.100 -0.235 0.000 1.296 168 Y CB -0.078 38.250 38.460 -0.220 0.000 1.045 168 Y HN 0.060 nan 8.280 nan 0.000 0.538 169 D N -1.252 118.988 120.400 -0.267 0.000 2.423 169 D HA 0.219 4.859 4.640 -0.001 0.000 0.255 169 D C 0.382 176.633 176.300 -0.082 0.000 1.174 169 D CA 0.436 54.317 54.000 -0.198 0.000 1.008 169 D CB 2.103 42.736 40.800 -0.279 0.000 1.101 169 D HN 0.080 nan 8.370 nan 0.000 0.516 170 T N -0.862 113.674 114.554 -0.031 0.000 3.467 170 T HA -0.043 4.307 4.350 -0.001 0.000 0.258 170 T C 0.594 175.295 174.700 0.002 0.000 0.999 170 T CA -0.238 61.855 62.100 -0.012 0.000 1.148 170 T CB -0.074 68.795 68.868 0.001 0.000 1.186 170 T HN 0.266 nan 8.240 nan 0.000 0.401 171 D N 1.795 122.205 120.400 0.017 0.000 2.519 171 D HA 0.125 4.764 4.640 -0.001 0.000 0.238 171 D C 0.484 176.807 176.300 0.039 0.000 1.192 171 D CA -0.028 53.987 54.000 0.025 0.000 0.835 171 D CB -0.352 40.464 40.800 0.025 0.000 0.975 171 D HN 0.240 nan 8.370 nan 0.000 0.490 172 Q N 0.230 120.056 119.800 0.042 0.000 2.372 172 Q HA -0.328 4.011 4.340 -0.001 0.000 0.333 172 Q C 0.338 176.400 176.000 0.104 0.000 1.285 172 Q CA 0.793 56.638 55.803 0.070 0.000 0.983 172 Q CB -0.796 27.980 28.738 0.063 0.000 1.229 172 Q HN 0.586 nan 8.270 nan 0.000 0.442 173 D N -1.495 118.973 120.400 0.114 0.000 2.178 173 D HA -0.045 4.595 4.640 -0.001 0.000 0.202 173 D C 1.381 177.827 176.300 0.243 0.000 0.974 173 D CA 1.820 55.907 54.000 0.145 0.000 0.841 173 D CB -0.142 40.733 40.800 0.124 0.000 0.953 173 D HN 0.633 nan 8.370 nan 0.000 0.478 174 G N -1.478 107.506 108.800 0.307 0.000 2.157 174 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.248 174 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.248 174 G C -0.333 174.868 174.900 0.502 0.000 0.979 174 G CA 0.182 45.516 45.100 0.391 0.000 0.650 174 G HN 0.239 nan 8.290 nan 0.000 0.529 175 W N -0.008 121.433 121.300 0.235 0.000 3.033 175 W HA 0.726 5.386 4.660 -0.001 0.000 0.336 175 W C 0.116 176.763 176.519 0.213 0.000 1.173 175 W CA -1.095 56.392 57.345 0.237 0.000 1.185 175 W CB 1.041 30.575 29.460 0.122 0.000 1.425 175 W HN 0.391 nan 8.180 nan 0.000 0.536 176 I N 0.526 121.348 120.570 0.421 0.000 2.509 176 I HA 0.629 4.799 4.170 -0.001 0.000 0.293 176 I C -0.677 175.574 176.117 0.223 0.000 1.020 176 I CA -1.207 60.234 61.300 0.235 0.000 1.088 176 I CB 1.980 40.056 38.000 0.126 0.000 1.267 176 I HN 0.273 nan 8.210 nan 0.000 0.430 177 Q N 4.811 124.699 119.800 0.147 0.000 2.340 177 Q HA 0.696 5.036 4.340 -0.001 0.000 0.259 177 Q C -1.624 174.411 176.000 0.060 0.000 0.964 177 Q CA -0.480 55.392 55.803 0.115 0.000 0.900 177 Q CB 1.772 30.564 28.738 0.091 0.000 1.228 177 Q HN 0.740 nan 8.270 nan 0.000 0.449 178 V N 3.370 123.322 119.914 0.063 0.000 2.971 178 V HA 0.763 4.882 4.120 -0.001 0.000 0.309 178 V C -0.465 175.667 176.094 0.064 0.000 1.130 178 V CA 0.078 62.397 62.300 0.032 0.000 0.964 178 V CB 2.404 34.231 31.823 0.008 0.000 1.029 178 V HN 1.039 nan 8.190 nan 0.000 0.427 179 S N 4.663 120.398 115.700 0.059 0.000 2.552 179 S HA 0.285 4.755 4.470 -0.001 0.000 0.271 179 S C 0.781 175.487 174.600 0.177 0.000 1.168 179 S CA 0.689 58.947 58.200 0.096 0.000 1.026 179 S CB 0.546 63.791 63.200 0.075 0.000 1.120 179 S HN 1.012 nan 8.310 nan 0.000 0.514 180 Y N 0.535 120.869 120.300 0.058 0.000 2.230 180 Y HA 0.285 4.834 4.550 -0.001 0.000 0.294 180 Y C 2.371 178.379 175.900 0.179 0.000 1.120 180 Y CA 1.716 59.874 58.100 0.097 0.000 1.129 180 Y CB -0.698 37.779 38.460 0.028 0.000 1.040 180 Y HN 0.801 nan 8.280 nan 0.000 0.519 181 E N -0.169 119.990 120.200 -0.068 0.000 2.208 181 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 181 E C 1.969 178.504 176.600 -0.110 0.000 0.988 181 E CA 1.102 57.400 56.400 -0.170 0.000 0.828 181 E CB 0.018 29.685 29.700 -0.055 0.000 0.763 181 E HN 0.659 nan 8.360 nan 0.000 0.478 182 Q N -0.535 119.236 119.800 -0.048 0.000 2.212 182 Q HA -0.122 4.218 4.340 -0.001 0.000 0.199 182 Q C 1.680 177.615 176.000 -0.109 0.000 0.950 182 Q CA 0.643 56.393 55.803 -0.088 0.000 0.863 182 Q CB -0.104 28.587 28.738 -0.079 0.000 0.944 182 Q HN 0.386 nan 8.270 nan 0.000 0.465 183 Y N 0.983 121.201 120.300 -0.136 0.000 2.556 183 Y HA -0.074 4.475 4.550 -0.001 0.000 0.290 183 Y C 0.009 175.837 175.900 -0.119 0.000 1.149 183 Y CA 0.580 58.617 58.100 -0.105 0.000 1.329 183 Y CB 0.066 38.510 38.460 -0.026 0.000 0.975 183 Y HN -0.063 nan 8.280 nan 0.000 0.561 184 L N 2.464 123.493 121.223 -0.324 0.000 2.314 184 L HA 0.301 4.640 4.340 -0.001 0.000 0.275 184 L C 0.342 177.084 176.870 -0.214 0.000 1.068 184 L CA -0.332 54.294 54.840 -0.356 0.000 0.894 184 L CB 0.286 42.176 42.059 -0.282 0.000 1.275 184 L HN 0.188 nan 8.230 nan 0.000 0.432 185 S N 2.040 117.626 115.700 -0.189 0.000 2.788 185 S HA 0.670 5.140 4.470 -0.001 0.000 0.291 185 S C -0.044 174.541 174.600 -0.026 0.000 1.061 185 S CA -0.969 57.204 58.200 -0.045 0.000 0.923 185 S CB 0.815 64.064 63.200 0.081 0.000 1.339 185 S HN 0.440 nan 8.310 nan 0.000 0.591 186 M N 1.678 121.298 119.600 0.034 0.000 2.307 186 M HA 0.426 4.905 4.480 -0.001 0.000 0.346 186 M C -0.835 175.500 176.300 0.059 0.000 1.552 186 M CA 0.315 55.635 55.300 0.033 0.000 1.116 186 M CB -0.018 32.604 32.600 0.037 0.000 1.889 186 M HN 0.285 nan 8.290 nan 0.000 0.460 187 V N 5.687 125.643 119.914 0.070 0.000 2.915 187 V HA 0.293 4.413 4.120 -0.001 0.000 0.364 187 V C -0.007 176.180 176.094 0.154 0.000 1.354 187 V CA -0.358 61.977 62.300 0.058 0.000 1.213 187 V CB -1.394 30.393 31.823 -0.060 0.000 1.268 187 V HN 0.843 nan 8.190 nan 0.000 0.557 188 F N 0.000 119.941 119.950 -0.014 0.000 2.286 188 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 188 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 188 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574