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 2hjn_1_A DATA FIRST_RESID 81 DATA SEQUENCE PVLTTXXXXX XXXXXXXNVT DFNYTPSHQK PFLXXXXXXX XXXXXDIKQI DATA SEQUENCE VEXTLGSEGV XXXAVKLPRG EDENEWLAVH CVDFYNQINX LYGSITEFCS DATA SEQUENCE PQTCPRXIAT NEYEYLWAFQ KGQPPVSVSA PKYVECLXRW CQDQFDDESL DATA SEQUENCE FPSKVTGTFP EGFIQRVIQP ILRRLFRVYA HIYCHHFNEI LELNLQTVLN DATA SEQUENCE TSFRHFCLFA QEFELLRPAD FGPLLELVXE LRD 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 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P C 0.000 177.430 177.300 0.217 0.000 1.155 81 P CA 0.000 63.183 63.100 0.139 0.000 0.800 81 P CB 0.000 31.731 31.700 0.052 0.000 0.726 82 V N 1.561 121.585 119.914 0.182 0.000 2.448 82 V HA 0.574 4.695 4.120 0.002 0.000 0.295 82 V C -0.754 175.382 176.094 0.070 0.000 1.025 82 V CA -0.540 61.880 62.300 0.199 0.000 0.859 82 V CB 1.648 33.639 31.823 0.281 0.000 0.988 82 V HN 0.471 nan 8.190 nan 0.000 0.431 83 L N 5.249 126.466 121.223 -0.009 0.000 2.324 83 L HA 0.628 4.969 4.340 0.002 0.000 0.274 83 L C 0.123 176.914 176.870 -0.131 0.000 1.012 83 L CA 0.416 55.225 54.840 -0.051 0.000 0.859 83 L CB 1.345 43.382 42.059 -0.037 0.000 1.224 83 L HN 0.731 nan 8.230 nan 0.000 0.429 84 T N 3.090 117.554 114.554 -0.149 0.000 2.837 84 T HA 0.733 5.084 4.350 0.002 0.000 0.285 84 T C 0.212 174.771 174.700 -0.235 0.000 0.984 84 T CA -0.257 61.660 62.100 -0.305 0.000 1.049 84 T CB 1.186 69.876 68.868 -0.297 0.000 0.947 84 T HN 0.745 nan 8.240 nan 0.000 0.472 99 V N 1.322 121.271 119.914 0.057 0.000 2.508 99 V HA 0.416 4.537 4.120 0.002 0.000 0.281 99 V C 1.271 177.394 176.094 0.049 0.000 1.041 99 V CA 1.063 63.401 62.300 0.065 0.000 1.016 99 V CB 1.346 33.255 31.823 0.145 0.000 0.984 99 V HN 0.553 nan 8.190 nan 0.000 0.478 100 T N 1.555 116.089 114.554 -0.034 0.000 3.003 100 T HA 0.042 4.393 4.350 0.002 0.000 0.261 100 T C 1.222 175.825 174.700 -0.160 0.000 1.003 100 T CA -0.028 62.033 62.100 -0.066 0.000 0.917 100 T CB -0.069 68.754 68.868 -0.075 0.000 1.084 100 T HN 0.781 nan 8.240 nan 0.000 0.522 101 D N 1.019 121.210 120.400 -0.348 0.000 2.263 101 D HA -0.022 4.619 4.640 0.002 0.000 0.208 101 D C 0.522 176.388 176.300 -0.724 0.000 0.971 101 D CA 0.989 54.586 54.000 -0.671 0.000 0.867 101 D CB -0.113 40.029 40.800 -1.096 0.000 0.929 101 D HN 0.491 nan 8.370 nan 0.000 0.492 102 F N 0.272 120.226 119.950 0.006 0.000 2.735 102 F HA 0.241 4.769 4.527 0.001 0.000 0.304 102 F C 0.467 176.289 175.800 0.037 0.000 1.119 102 F CA -0.891 57.120 58.000 0.019 0.000 1.280 102 F CB -0.303 38.712 39.000 0.026 0.000 0.994 102 F HN -0.315 nan 8.300 nan 0.000 0.520 103 N N 0.053 118.817 118.700 0.108 0.000 2.467 103 N HA -0.022 4.719 4.740 0.002 0.000 0.262 103 N C -0.478 175.101 175.510 0.115 0.000 1.234 103 N CA -0.505 52.615 53.050 0.117 0.000 0.952 103 N CB 0.272 38.791 38.487 0.054 0.000 1.158 103 N HN 0.130 nan 8.380 nan 0.000 0.463 104 Y N 0.696 121.026 120.300 0.051 0.000 2.721 104 Y HA -0.058 4.493 4.550 0.001 0.000 0.329 104 Y C 0.060 175.962 175.900 0.004 0.000 1.211 104 Y CA 0.273 58.375 58.100 0.003 0.000 1.512 104 Y CB -0.048 38.398 38.460 -0.023 0.000 1.249 104 Y HN 0.291 nan 8.280 nan 0.000 0.549 105 T N 9.945 124.088 114.554 -0.686 0.000 2.727 105 T HA 0.289 4.640 4.350 0.002 0.000 0.298 105 T C -2.465 171.643 174.700 -0.987 0.000 0.942 105 T CA -1.258 60.465 62.100 -0.629 0.000 0.997 105 T CB 0.711 69.392 68.868 -0.311 0.000 0.917 105 T HN 0.471 nan 8.240 nan 0.000 0.487 106 P HA 0.340 nan 4.420 nan 0.000 0.272 106 P C -0.649 176.575 177.300 -0.127 0.000 1.223 106 P CA -0.436 62.458 63.100 -0.343 0.000 0.784 106 P CB 0.645 32.316 31.700 -0.049 0.000 0.923 107 S N 0.782 116.515 115.700 0.055 0.000 2.720 107 S HA 0.197 4.668 4.470 0.002 0.000 0.278 107 S C -1.106 173.671 174.600 0.296 0.000 1.172 107 S CA -0.638 57.647 58.200 0.141 0.000 1.019 107 S CB 0.091 63.366 63.200 0.125 0.000 1.049 107 S HN 0.507 nan 8.310 nan 0.000 0.483 108 H N 3.114 122.276 119.070 0.154 0.000 2.732 108 H HA 0.301 4.858 4.556 0.002 0.000 0.351 108 H C -0.260 175.171 175.328 0.171 0.000 1.090 108 H CA 0.131 56.291 56.048 0.187 0.000 1.431 108 H CB 1.135 30.951 29.762 0.089 0.000 1.447 108 H HN 0.588 nan 8.280 nan 0.000 0.582 109 Q N 3.637 123.252 119.800 -0.307 0.000 2.290 109 Q HA 0.175 4.516 4.340 0.002 0.000 0.259 109 Q C -0.933 174.790 176.000 -0.462 0.000 0.941 109 Q CA -0.969 54.636 55.803 -0.329 0.000 0.912 109 Q CB 0.691 29.181 28.738 -0.412 0.000 1.244 109 Q HN 0.640 nan 8.270 nan 0.000 0.441 110 K N 4.718 124.984 120.400 -0.223 0.000 2.489 110 K HA 0.243 4.564 4.320 0.002 0.000 0.278 110 K C -2.084 174.412 176.600 -0.174 0.000 1.000 110 K CA -0.994 55.214 56.287 -0.133 0.000 1.012 110 K CB -0.106 32.357 32.500 -0.062 0.000 0.903 110 K HN 0.367 nan 8.250 nan 0.000 0.485 111 P HA -0.117 nan 4.420 nan 0.000 0.268 111 P C 0.064 177.323 177.300 -0.068 0.000 1.208 111 P CA -0.260 62.778 63.100 -0.104 0.000 0.777 111 P CB 0.409 32.079 31.700 -0.050 0.000 0.875 112 F N 2.653 122.498 119.950 -0.174 0.000 2.120 112 F HA -0.158 4.370 4.527 0.001 0.000 0.300 112 F C 1.058 176.835 175.800 -0.038 0.000 1.095 112 F CA 1.407 59.351 58.000 -0.093 0.000 1.249 112 F CB -0.338 38.648 39.000 -0.023 0.000 0.995 112 F HN 0.108 nan 8.300 nan 0.000 0.480 127 I N 0.440 120.996 120.570 -0.024 0.000 2.208 127 I HA 0.021 4.192 4.170 0.002 0.000 0.245 127 I C 3.154 179.232 176.117 -0.066 0.000 1.097 127 I CA 3.564 64.838 61.300 -0.043 0.000 1.363 127 I CB -0.599 37.401 38.000 -0.000 0.000 1.051 127 I HN 0.881 nan 8.210 nan 0.000 0.413 128 K N -0.364 120.009 120.400 -0.045 0.000 2.074 128 K HA -0.271 4.050 4.320 0.002 0.000 0.209 128 K C 2.055 178.612 176.600 -0.071 0.000 1.048 128 K CA 2.224 58.480 56.287 -0.052 0.000 0.926 128 K CB -1.229 31.251 32.500 -0.033 0.000 0.713 128 K HN 0.638 nan 8.250 nan 0.000 0.444 129 Q N -0.434 119.324 119.800 -0.069 0.000 2.061 129 Q HA -0.008 4.333 4.340 0.002 0.000 0.204 129 Q C 2.308 178.237 176.000 -0.119 0.000 0.984 129 Q CA 1.878 57.634 55.803 -0.079 0.000 0.846 129 Q CB -0.327 28.372 28.738 -0.065 0.000 0.902 129 Q HN 0.651 nan 8.270 nan 0.000 0.421 130 I N -0.390 120.096 120.570 -0.140 0.000 2.163 130 I HA -0.300 3.871 4.170 0.002 0.000 0.243 130 I C 2.077 178.035 176.117 -0.265 0.000 1.085 130 I CA 0.976 62.153 61.300 -0.206 0.000 1.347 130 I CB -0.295 37.583 38.000 -0.204 0.000 1.044 130 I HN 0.060 nan 8.210 nan 0.000 0.408 131 V N 0.642 120.425 119.914 -0.219 0.000 2.407 131 V HA -0.204 3.917 4.120 0.002 0.000 0.248 131 V C 1.736 177.715 176.094 -0.191 0.000 1.055 131 V CA 1.808 63.972 62.300 -0.228 0.000 1.049 131 V CB -1.470 30.252 31.823 -0.169 0.000 0.662 131 V HN 0.599 nan 8.190 nan 0.000 0.455 135 L N 1.379 122.540 121.223 -0.103 0.000 2.072 135 L HA 0.174 4.515 4.340 0.002 0.000 0.205 135 L C 2.787 179.658 176.870 0.001 0.000 1.079 135 L CA 1.748 56.567 54.840 -0.035 0.000 0.752 135 L CB -0.586 41.446 42.059 -0.046 0.000 0.906 135 L HN 0.455 nan 8.230 nan 0.000 0.436 136 G N -0.402 108.395 108.800 -0.006 0.000 2.509 136 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 136 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 136 G C 1.789 176.722 174.900 0.056 0.000 1.124 136 G CA 0.902 46.014 45.100 0.019 0.000 0.776 136 G HN 0.492 nan 8.290 nan 0.000 0.547 137 S N 0.699 116.462 115.700 0.105 0.000 2.399 137 S HA -0.075 4.396 4.470 0.002 0.000 0.231 137 S C 1.895 176.562 174.600 0.111 0.000 1.022 137 S CA 1.368 59.671 58.200 0.172 0.000 0.983 137 S CB -0.181 63.260 63.200 0.402 0.000 0.803 137 S HN 0.319 nan 8.310 nan 0.000 0.480 138 E N 1.347 121.603 120.200 0.094 0.000 2.265 138 E HA -0.016 4.336 4.350 0.002 0.000 0.196 138 E C 1.986 178.613 176.600 0.045 0.000 0.996 138 E CA 1.009 57.450 56.400 0.068 0.000 0.832 138 E CB -0.766 28.972 29.700 0.063 0.000 0.756 138 E HN 0.753 nan 8.360 nan 0.000 0.491 139 G N 0.889 109.712 108.800 0.038 0.000 2.777 139 G HA2 0.180 4.141 3.960 0.002 0.000 0.211 139 G HA3 0.180 4.141 3.960 0.002 0.000 0.211 139 G C 0.984 175.897 174.900 0.022 0.000 1.149 139 G CA 0.694 45.810 45.100 0.026 0.000 0.785 139 G HN 0.271 nan 8.290 nan 0.000 0.536 145 V N 1.701 121.949 119.914 0.557 0.000 3.029 145 V HA 0.177 4.298 4.120 0.002 0.000 0.230 145 V C 1.096 177.471 176.094 0.469 0.000 1.254 145 V CA 0.864 63.481 62.300 0.529 0.000 1.276 145 V CB -0.286 31.729 31.823 0.320 0.000 1.080 145 V HN 0.678 nan 8.190 nan 0.000 0.495 146 K N 1.409 121.935 120.400 0.210 0.000 2.485 146 K HA 0.082 4.403 4.320 0.002 0.000 0.277 146 K C -0.400 176.115 176.600 -0.141 0.000 0.990 146 K CA -0.133 56.158 56.287 0.006 0.000 0.994 146 K CB 0.436 32.901 32.500 -0.059 0.000 0.906 146 K HN 0.090 nan 8.250 nan 0.000 0.488 147 L N 6.308 127.369 121.223 -0.271 0.000 2.562 147 L HA 0.101 4.442 4.340 0.002 0.000 0.271 147 L C -2.225 174.311 176.870 -0.557 0.000 1.167 147 L CA -1.113 53.284 54.840 -0.738 0.000 0.917 147 L CB -0.087 41.803 42.059 -0.281 0.000 1.187 147 L HN 0.447 nan 8.230 nan 0.000 0.482 148 P HA 0.161 nan 4.420 nan 0.000 0.271 148 P C -0.764 176.405 177.300 -0.218 0.000 1.218 148 P CA -0.373 62.521 63.100 -0.343 0.000 0.780 148 P CB 0.432 31.956 31.700 -0.293 0.000 0.901 149 R N 1.295 121.717 120.500 -0.130 0.000 2.623 149 R HA 0.292 4.633 4.340 0.002 0.000 0.271 149 R C 1.334 177.596 176.300 -0.063 0.000 1.043 149 R CA 1.415 57.463 56.100 -0.086 0.000 1.083 149 R CB -0.495 29.771 30.300 -0.057 0.000 0.974 149 R HN 0.849 nan 8.270 nan 0.000 0.436 150 G N 2.093 110.864 108.800 -0.048 0.000 2.179 150 G HA2 -0.288 3.673 3.960 0.002 0.000 0.260 150 G HA3 -0.288 3.673 3.960 0.002 0.000 0.260 150 G C -0.125 174.764 174.900 -0.019 0.000 0.977 150 G CA 0.297 45.382 45.100 -0.025 0.000 0.641 150 G HN 0.605 nan 8.290 nan 0.000 0.533 151 E N 0.333 120.505 120.200 -0.047 0.000 2.222 151 E HA 0.446 4.797 4.350 0.002 0.000 0.272 151 E C -0.820 175.773 176.600 -0.012 0.000 0.982 151 E CA -0.748 55.639 56.400 -0.022 0.000 0.842 151 E CB 1.205 30.875 29.700 -0.049 0.000 1.144 151 E HN 0.222 nan 8.360 nan 0.000 0.397 152 D N 1.330 121.755 120.400 0.041 0.000 2.308 152 D HA -0.035 4.606 4.640 0.002 0.000 0.251 152 D C 0.875 177.189 176.300 0.023 0.000 1.127 152 D CA 0.225 54.239 54.000 0.023 0.000 0.876 152 D CB 0.995 41.818 40.800 0.039 0.000 1.176 152 D HN 0.490 nan 8.370 nan 0.000 0.446 153 E N 2.924 123.111 120.200 -0.021 0.000 2.051 153 E HA -0.275 4.076 4.350 0.002 0.000 0.192 153 E C 1.077 177.628 176.600 -0.083 0.000 0.991 153 E CA 1.048 57.438 56.400 -0.015 0.000 0.799 153 E CB 0.100 29.790 29.700 -0.018 0.000 0.748 153 E HN 0.466 nan 8.360 nan 0.000 0.449 154 N N 0.859 119.401 118.700 -0.263 0.000 2.094 154 N HA -0.204 4.537 4.740 0.002 0.000 0.191 154 N C 1.657 176.780 175.510 -0.645 0.000 1.023 154 N CA 1.401 54.084 53.050 -0.610 0.000 0.857 154 N CB -0.311 37.315 38.487 -1.435 0.000 1.013 154 N HN 0.329 nan 8.380 nan 0.000 0.426 155 E N -0.271 119.701 120.200 -0.380 0.000 2.047 155 E HA -0.164 4.187 4.350 0.002 0.000 0.191 155 E C 1.795 178.455 176.600 0.100 0.000 0.987 155 E CA 0.526 56.922 56.400 -0.006 0.000 0.799 155 E CB -0.150 29.701 29.700 0.251 0.000 0.752 155 E HN 0.474 nan 8.360 nan 0.000 0.449 156 W N 1.381 122.674 121.300 -0.011 0.000 2.335 156 W HA -0.236 4.425 4.660 0.002 0.000 0.311 156 W C 1.641 178.264 176.519 0.173 0.000 1.213 156 W CA 1.179 58.597 57.345 0.122 0.000 1.274 156 W CB -0.169 29.343 29.460 0.087 0.000 1.148 156 W HN 0.102 nan 8.180 nan 0.000 0.498 157 L N 0.556 121.834 121.223 0.093 0.000 2.093 157 L HA -0.175 4.166 4.340 0.002 0.000 0.208 157 L C 2.823 179.690 176.870 -0.004 0.000 1.085 157 L CA 1.298 56.155 54.840 0.028 0.000 0.755 157 L CB -1.621 40.413 42.059 -0.043 0.000 0.904 157 L HN -0.054 nan 8.230 nan 0.000 0.435 158 A N 0.252 123.056 122.820 -0.026 0.000 1.877 158 A HA -0.158 4.163 4.320 0.002 0.000 0.216 158 A C 2.390 179.826 177.584 -0.246 0.000 1.186 158 A CA 1.849 53.840 52.037 -0.078 0.000 0.620 158 A CB -0.894 17.744 19.000 -0.603 0.000 0.822 158 A HN 0.167 nan 8.150 nan 0.000 0.443 159 V N 0.065 119.807 119.914 -0.287 0.000 2.252 159 V HA -0.321 3.800 4.120 0.002 0.000 0.249 159 V C 2.447 178.208 176.094 -0.555 0.000 1.056 159 V CA 2.310 64.435 62.300 -0.293 0.000 1.022 159 V CB -1.113 30.552 31.823 -0.264 0.000 0.641 159 V HN 0.676 nan 8.190 nan 0.000 0.445 160 H N -1.901 116.784 119.070 -0.642 0.000 2.428 160 H HA -0.138 4.419 4.556 0.002 0.000 0.296 160 H C 2.481 177.241 175.328 -0.945 0.000 1.062 160 H CA 1.723 57.129 56.048 -1.071 0.000 1.350 160 H CB -0.312 28.405 29.762 -1.742 0.000 1.403 160 H HN 0.523 nan 8.280 nan 0.000 0.533 161 C N 0.732 119.838 119.300 -0.323 0.000 2.429 161 C HA -0.093 4.368 4.460 0.002 0.000 0.277 161 C C 2.903 177.852 174.990 -0.069 0.000 1.262 161 C CA 0.669 59.696 59.018 0.015 0.000 1.733 161 C CB -1.099 26.797 27.740 0.259 0.000 2.010 161 C HN 0.256 nan 8.230 nan 0.000 0.483 162 V N 1.249 120.908 119.914 -0.424 0.000 2.343 162 V HA -0.161 3.960 4.120 0.002 0.000 0.247 162 V C 2.237 178.151 176.094 -0.301 0.000 1.051 162 V CA 2.431 64.300 62.300 -0.719 0.000 1.036 162 V CB -0.748 30.579 31.823 -0.827 0.000 0.654 162 V HN 0.507 nan 8.190 nan 0.000 0.451 163 D N -0.062 120.134 120.400 -0.339 0.000 2.123 163 D HA -0.151 4.490 4.640 0.002 0.000 0.196 163 D C 1.972 178.247 176.300 -0.042 0.000 0.992 163 D CA 1.331 55.178 54.000 -0.255 0.000 0.833 163 D CB -0.294 40.229 40.800 -0.461 0.000 0.954 163 D HN 0.412 nan 8.370 nan 0.000 0.455 164 F N -0.075 119.918 119.950 0.072 0.000 2.186 164 F HA -0.089 4.439 4.527 0.002 0.000 0.299 164 F C 2.296 178.230 175.800 0.223 0.000 1.090 164 F CA 0.043 58.175 58.000 0.221 0.000 1.307 164 F CB -1.271 37.942 39.000 0.355 0.000 1.019 164 F HN 0.037 nan 8.300 nan 0.000 0.489 165 Y N 1.249 121.730 120.300 0.302 0.000 2.165 165 Y HA -0.270 4.281 4.550 0.002 0.000 0.286 165 Y C 2.252 178.233 175.900 0.136 0.000 1.155 165 Y CA 1.905 60.144 58.100 0.232 0.000 1.164 165 Y CB -0.577 38.065 38.460 0.303 0.000 0.978 165 Y HN -0.077 nan 8.280 nan 0.000 0.513 166 N N 0.384 119.194 118.700 0.183 0.000 2.188 166 N HA -0.158 4.583 4.740 0.002 0.000 0.184 166 N C 1.714 177.263 175.510 0.064 0.000 1.018 166 N CA 1.636 54.745 53.050 0.098 0.000 0.858 166 N CB -0.363 38.202 38.487 0.130 0.000 0.989 166 N HN 0.610 nan 8.380 nan 0.000 0.426 167 Q N 0.205 120.078 119.800 0.122 0.000 2.124 167 Q HA -0.010 4.331 4.340 0.002 0.000 0.202 167 Q C 2.000 178.013 176.000 0.022 0.000 0.977 167 Q CA 0.927 56.809 55.803 0.132 0.000 0.850 167 Q CB -0.012 28.889 28.738 0.273 0.000 0.901 167 Q HN 0.398 nan 8.270 nan 0.000 0.429 168 I N 0.543 121.062 120.570 -0.085 0.000 2.286 168 I HA -0.166 4.005 4.170 0.002 0.000 0.245 168 I C 1.308 177.300 176.117 -0.208 0.000 1.104 168 I CA 0.006 61.150 61.300 -0.261 0.000 1.397 168 I CB -0.220 37.541 38.000 -0.398 0.000 1.072 168 I HN 0.203 nan 8.210 nan 0.000 0.417 172 Y N 1.601 121.828 120.300 -0.121 0.000 2.242 172 Y HA -0.096 4.455 4.550 0.002 0.000 0.291 172 Y C 2.226 178.145 175.900 0.031 0.000 1.137 172 Y CA 2.186 60.221 58.100 -0.108 0.000 1.181 172 Y CB -0.067 38.209 38.460 -0.307 0.000 0.989 172 Y HN 0.193 nan 8.280 nan 0.000 0.527 173 G N -1.194 107.755 108.800 0.249 0.000 2.432 173 G HA2 -0.317 3.644 3.960 0.002 0.000 0.219 173 G HA3 -0.317 3.644 3.960 0.002 0.000 0.219 173 G C 1.835 176.769 174.900 0.057 0.000 1.135 173 G CA 1.199 46.407 45.100 0.181 0.000 0.767 173 G HN 0.494 nan 8.290 nan 0.000 0.550 174 S N 0.981 116.691 115.700 0.016 0.000 2.423 174 S HA -0.064 4.407 4.470 0.002 0.000 0.231 174 S C 1.961 176.565 174.600 0.007 0.000 1.014 174 S CA 1.375 59.572 58.200 -0.005 0.000 0.965 174 S CB -0.258 62.930 63.200 -0.020 0.000 0.785 174 S HN 0.656 nan 8.310 nan 0.000 0.495 175 I N -1.348 119.200 120.570 -0.038 0.000 4.081 175 I HA 0.424 4.595 4.170 0.002 0.000 0.333 175 I C 1.689 177.741 176.117 -0.108 0.000 1.413 175 I CA 0.066 61.393 61.300 0.045 0.000 1.110 175 I CB -0.396 37.591 38.000 -0.021 0.000 1.082 175 I HN 0.091 nan 8.210 nan 0.000 0.402 176 T N 0.869 115.362 114.554 -0.101 0.000 2.803 176 T HA -0.169 4.182 4.350 0.002 0.000 0.269 176 T C 1.558 176.189 174.700 -0.116 0.000 1.052 176 T CA 2.261 64.356 62.100 -0.007 0.000 1.136 176 T CB -0.293 68.663 68.868 0.146 0.000 0.864 176 T HN 0.605 nan 8.240 nan 0.000 0.467 177 E N -0.570 119.431 120.200 -0.333 0.000 2.409 177 E HA -0.024 4.327 4.350 0.002 0.000 0.198 177 E C 1.132 177.465 176.600 -0.444 0.000 1.024 177 E CA 0.669 56.814 56.400 -0.425 0.000 0.861 177 E CB -0.101 29.263 29.700 -0.560 0.000 0.788 177 E HN 0.675 nan 8.360 nan 0.000 0.521 178 F N -0.783 119.144 119.950 -0.038 0.000 2.727 178 F HA 0.138 4.666 4.527 0.002 0.000 0.302 178 F C 0.978 176.813 175.800 0.059 0.000 1.097 178 F CA -0.469 57.535 58.000 0.005 0.000 1.330 178 F CB 0.699 39.699 39.000 -0.000 0.000 1.084 178 F HN -0.046 nan 8.300 nan 0.000 0.578 179 C N 2.037 121.396 119.300 0.098 0.000 2.362 179 C HA 0.677 5.138 4.460 0.002 0.000 0.309 179 C C 0.241 175.347 174.990 0.193 0.000 1.110 179 C CA -0.720 58.409 59.018 0.186 0.000 1.485 179 C CB -1.401 26.376 27.740 0.061 0.000 1.949 179 C HN 0.371 nan 8.230 nan 0.000 0.419 180 S N 4.760 120.576 115.700 0.194 0.000 2.677 180 S HA 0.694 5.165 4.470 0.002 0.000 0.304 180 S C -2.349 172.343 174.600 0.153 0.000 1.108 180 S CA -1.130 57.169 58.200 0.164 0.000 0.944 180 S CB 1.806 65.089 63.200 0.138 0.000 1.127 180 S HN 0.368 nan 8.310 nan 0.000 0.511 181 P HA -0.022 nan 4.420 nan 0.000 0.225 181 P C 1.111 178.459 177.300 0.079 0.000 1.148 181 P CA 0.963 64.119 63.100 0.093 0.000 0.779 181 P CB 0.071 31.807 31.700 0.059 0.000 0.780 182 Q N -1.232 118.623 119.800 0.091 0.000 2.212 182 Q HA -0.032 4.309 4.340 0.002 0.000 0.199 182 Q C 2.062 178.114 176.000 0.086 0.000 0.950 182 Q CA 1.896 57.746 55.803 0.078 0.000 0.863 182 Q CB -1.263 27.520 28.738 0.074 0.000 0.944 182 Q HN 0.378 nan 8.270 nan 0.000 0.465 183 T N -2.040 112.585 114.554 0.118 0.000 2.896 183 T HA -0.024 4.327 4.350 0.002 0.000 0.263 183 T C 1.312 176.082 174.700 0.117 0.000 1.050 183 T CA 0.474 62.652 62.100 0.130 0.000 1.140 183 T CB -0.118 68.868 68.868 0.196 0.000 0.877 183 T HN 0.151 nan 8.240 nan 0.000 0.457 184 C N 3.331 122.711 119.300 0.133 0.000 3.002 184 C HA 0.474 4.936 4.460 0.002 0.000 0.248 184 C C -1.709 173.317 174.990 0.061 0.000 1.153 184 C CA -1.485 57.596 59.018 0.106 0.000 1.502 184 C CB 0.912 28.784 27.740 0.220 0.000 1.805 184 C HN 0.376 nan 8.230 nan 0.000 0.450 185 P HA -0.062 nan 4.420 nan 0.000 0.230 185 P C 0.441 177.754 177.300 0.022 0.000 1.158 185 P CA 1.188 64.306 63.100 0.030 0.000 0.769 185 P CB 0.607 32.322 31.700 0.024 0.000 0.807 189 A N 3.080 126.120 122.820 0.368 0.000 2.855 189 A HA 0.737 5.059 4.320 0.002 0.000 0.313 189 A C 0.166 177.958 177.584 0.347 0.000 1.173 189 A CA 0.065 52.355 52.037 0.422 0.000 0.753 189 A CB -0.217 19.025 19.000 0.403 0.000 1.200 189 A HN 2.217 nan 8.150 nan 0.000 0.442 190 T N -0.465 114.333 114.554 0.408 0.000 0.541 190 T HA -0.246 4.105 4.350 0.002 0.000 0.774 190 T C 0.407 175.250 174.700 0.239 0.000 0.992 190 T CA 0.702 62.967 62.100 0.275 0.000 4.077 190 T CB -0.819 68.139 68.868 0.149 0.000 2.303 190 T HN 0.642 nan 8.240 nan 0.000 0.398 191 N N 1.313 120.100 118.700 0.145 0.000 2.571 191 N HA -0.023 4.718 4.740 0.002 0.000 0.189 191 N C 1.402 176.915 175.510 0.006 0.000 1.154 191 N CA 0.981 54.071 53.050 0.066 0.000 0.907 191 N CB -0.167 38.345 38.487 0.042 0.000 0.977 191 N HN 0.601 nan 8.380 nan 0.000 0.449 192 E N -0.384 119.825 120.200 0.014 0.000 2.385 192 E HA 0.023 4.374 4.350 0.002 0.000 0.194 192 E C -0.275 176.059 176.600 -0.443 0.000 1.013 192 E CA 0.410 56.701 56.400 -0.182 0.000 0.866 192 E CB 0.032 29.614 29.700 -0.197 0.000 0.832 192 E HN 0.367 nan 8.360 nan 0.000 0.500 193 Y N 0.313 120.563 120.300 -0.083 0.000 2.338 193 Y HA 0.364 4.915 4.550 0.002 0.000 0.333 193 Y C -0.060 175.619 175.900 -0.367 0.000 0.968 193 Y CA -0.897 57.061 58.100 -0.237 0.000 1.123 193 Y CB 1.748 40.063 38.460 -0.241 0.000 1.165 193 Y HN -0.221 nan 8.280 nan 0.000 0.452 194 E N 3.253 123.273 120.200 -0.300 0.000 2.187 194 E HA 0.453 4.804 4.350 0.002 0.000 0.268 194 E C -1.840 174.529 176.600 -0.384 0.000 0.896 194 E CA -0.721 55.509 56.400 -0.284 0.000 0.766 194 E CB 1.121 30.753 29.700 -0.113 0.000 1.142 194 E HN 0.615 nan 8.360 nan 0.000 0.408 195 Y N 3.417 123.727 120.300 0.017 0.000 2.360 195 Y HA 0.432 4.983 4.550 0.001 0.000 0.337 195 Y C -0.078 175.891 175.900 0.115 0.000 1.039 195 Y CA -0.907 57.210 58.100 0.028 0.000 1.109 195 Y CB 1.249 39.643 38.460 -0.110 0.000 1.201 195 Y HN 0.314 nan 8.280 nan 0.000 0.458 196 L N 2.377 123.837 121.223 0.394 0.000 2.319 196 L HA 0.469 4.810 4.340 0.002 0.000 0.267 196 L C -0.928 176.184 176.870 0.404 0.000 1.011 196 L CA -0.827 54.214 54.840 0.335 0.000 0.818 196 L CB 2.340 44.501 42.059 0.170 0.000 1.316 196 L HN 0.644 nan 8.230 nan 0.000 0.432 197 W N 1.594 122.892 121.300 -0.004 0.000 2.656 197 W HA 0.687 5.348 4.660 0.001 0.000 0.327 197 W C -1.033 175.277 176.519 -0.349 0.000 1.041 197 W CA -0.905 56.256 57.345 -0.306 0.000 1.229 197 W CB 2.058 31.145 29.460 -0.622 0.000 1.397 197 W HN 0.542 nan 8.180 nan 0.000 0.479 198 A N 5.288 127.592 122.820 -0.859 0.000 2.269 198 A HA 0.352 4.674 4.320 0.002 0.000 0.302 198 A C -0.237 176.867 177.584 -0.800 0.000 1.266 198 A CA -0.308 51.350 52.037 -0.632 0.000 0.894 198 A CB 0.226 18.937 19.000 -0.482 0.000 1.147 198 A HN 0.702 nan 8.150 nan 0.000 0.537 199 F N 1.399 121.237 119.950 -0.186 0.000 2.234 199 F HA 0.104 4.632 4.527 0.002 0.000 0.296 199 F C 2.101 177.884 175.800 -0.029 0.000 1.089 199 F CA 2.067 60.072 58.000 0.009 0.000 1.343 199 F CB 0.158 39.221 39.000 0.104 0.000 1.040 199 F HN 0.681 nan 8.300 nan 0.000 0.498 200 Q N 1.500 121.361 119.800 0.102 0.000 2.322 200 Q HA 0.316 4.657 4.340 0.002 0.000 0.265 200 Q C -0.293 175.678 176.000 -0.048 0.000 0.985 200 Q CA -0.981 54.847 55.803 0.041 0.000 0.849 200 Q CB 0.784 29.556 28.738 0.057 0.000 1.274 200 Q HN 0.181 nan 8.270 nan 0.000 0.449 201 K N 0.341 120.712 120.400 -0.049 0.000 2.448 201 K HA 0.346 4.667 4.320 0.002 0.000 0.278 201 K C 1.109 177.672 176.600 -0.061 0.000 1.009 201 K CA 1.639 57.875 56.287 -0.086 0.000 0.995 201 K CB -0.011 32.465 32.500 -0.040 0.000 0.917 201 K HN 1.437 nan 8.250 nan 0.000 0.481 202 G N 2.060 110.810 108.800 -0.084 0.000 2.179 202 G HA2 -0.214 3.747 3.960 0.002 0.000 0.260 202 G HA3 -0.214 3.747 3.960 0.002 0.000 0.260 202 G C -0.068 174.800 174.900 -0.052 0.000 0.977 202 G CA -0.010 45.055 45.100 -0.058 0.000 0.641 202 G HN 0.552 nan 8.290 nan 0.000 0.533 203 Q N 0.293 120.056 119.800 -0.063 0.000 2.215 203 Q HA 0.518 4.859 4.340 0.002 0.000 0.256 203 Q C -2.363 173.603 176.000 -0.057 0.000 0.972 203 Q CA -1.765 54.014 55.803 -0.040 0.000 0.889 203 Q CB 1.106 29.836 28.738 -0.013 0.000 1.281 203 Q HN 0.196 nan 8.270 nan 0.000 0.456 204 P HA 0.137 nan 4.420 nan 0.000 0.267 204 P C -2.346 174.938 177.300 -0.026 0.000 1.205 204 P CA -0.834 62.250 63.100 -0.027 0.000 0.765 204 P CB -0.187 31.511 31.700 -0.003 0.000 0.828 205 P HA 0.055 nan 4.420 nan 0.000 0.271 205 P C -0.619 176.708 177.300 0.044 0.000 1.218 205 P CA 0.017 63.091 63.100 -0.043 0.000 0.780 205 P CB 0.680 32.346 31.700 -0.056 0.000 0.901 206 V N -0.975 119.000 119.914 0.100 0.000 2.960 206 V HA 0.559 4.680 4.120 0.002 0.000 0.315 206 V C 0.253 176.453 176.094 0.177 0.000 1.087 206 V CA -1.170 61.217 62.300 0.145 0.000 0.982 206 V CB 1.378 33.319 31.823 0.197 0.000 1.039 206 V HN 0.626 nan 8.190 nan 0.000 0.437 207 S N 1.718 117.505 115.700 0.144 0.000 2.525 207 S HA 0.483 4.954 4.470 0.002 0.000 0.285 207 S C -0.212 174.493 174.600 0.176 0.000 1.283 207 S CA 0.358 58.640 58.200 0.137 0.000 1.072 207 S CB -0.361 62.890 63.200 0.084 0.000 0.867 207 S HN 2.118 nan 8.310 nan 0.000 0.492 208 V N 2.334 122.359 119.914 0.186 0.000 3.159 208 V HA 0.834 4.955 4.120 0.002 0.000 0.308 208 V C 0.073 176.244 176.094 0.129 0.000 1.190 208 V CA -0.679 61.737 62.300 0.193 0.000 1.037 208 V CB 1.218 33.206 31.823 0.275 0.000 1.060 208 V HN 0.998 nan 8.190 nan 0.000 0.437 209 S N 1.559 117.319 115.700 0.101 0.000 2.589 209 S HA 0.586 5.057 4.470 0.002 0.000 0.265 209 S C 1.385 176.014 174.600 0.048 0.000 1.342 209 S CA 0.181 58.419 58.200 0.062 0.000 1.005 209 S CB 1.201 64.438 63.200 0.062 0.000 0.909 209 S HN 2.065 nan 8.310 nan 0.000 0.555 210 A N 2.244 125.053 122.820 -0.017 0.000 1.877 210 A HA 0.062 4.383 4.320 0.002 0.000 0.216 210 A C 0.131 177.703 177.584 -0.019 0.000 1.186 210 A CA 1.336 53.288 52.037 -0.142 0.000 0.620 210 A CB -1.948 16.797 19.000 -0.425 0.000 0.822 210 A HN 0.828 nan 8.150 nan 0.000 0.443 211 P HA -0.134 nan 4.420 nan 0.000 0.221 211 P C 1.214 178.556 177.300 0.069 0.000 1.150 211 P CA 1.577 64.737 63.100 0.099 0.000 0.800 211 P CB 0.002 31.811 31.700 0.181 0.000 0.787 212 K N -0.113 120.333 120.400 0.077 0.000 2.026 212 K HA -0.194 4.127 4.320 0.002 0.000 0.208 212 K C 2.309 178.867 176.600 -0.070 0.000 1.048 212 K CA 1.208 57.529 56.287 0.056 0.000 0.929 212 K CB -1.477 31.088 32.500 0.109 0.000 0.713 212 K HN -0.060 nan 8.250 nan 0.000 0.439 213 Y N 0.413 120.601 120.300 -0.186 0.000 2.081 213 Y HA -0.266 4.285 4.550 0.002 0.000 0.280 213 Y C 1.859 177.482 175.900 -0.461 0.000 1.163 213 Y CA 2.111 60.009 58.100 -0.337 0.000 1.135 213 Y CB -0.487 37.856 38.460 -0.195 0.000 0.970 213 Y HN -0.087 nan 8.280 nan 0.000 0.498 214 V N 0.291 120.133 119.914 -0.119 0.000 2.295 214 V HA -0.274 3.847 4.120 0.002 0.000 0.246 214 V C 2.298 178.192 176.094 -0.333 0.000 1.049 214 V CA 2.119 64.202 62.300 -0.361 0.000 1.024 214 V CB -0.823 30.511 31.823 -0.815 0.000 0.648 214 V HN 0.390 nan 8.190 nan 0.000 0.447 215 E N 0.077 120.218 120.200 -0.098 0.000 2.033 215 E HA -0.254 4.097 4.350 0.002 0.000 0.199 215 E C 2.190 178.722 176.600 -0.114 0.000 1.011 215 E CA 2.509 58.954 56.400 0.075 0.000 0.815 215 E CB -0.758 28.998 29.700 0.094 0.000 0.755 215 E HN 0.595 nan 8.360 nan 0.000 0.451 216 C N 0.475 119.554 119.300 -0.368 0.000 2.413 216 C HA -0.010 4.451 4.460 0.002 0.000 0.276 216 C C 1.930 176.508 174.990 -0.686 0.000 1.236 216 C CA 0.208 58.880 59.018 -0.578 0.000 1.735 216 C CB -1.128 25.887 27.740 -1.209 0.000 2.031 216 C HN 0.511 nan 8.230 nan 0.000 0.474 220 W N 2.006 123.298 121.300 -0.014 0.000 2.358 220 W HA -0.149 4.511 4.660 0.001 0.000 0.303 220 W C 1.719 178.172 176.519 -0.111 0.000 1.208 220 W CA 2.029 59.387 57.345 0.021 0.000 1.274 220 W CB -0.246 29.340 29.460 0.209 0.000 1.138 220 W HN 0.134 nan 8.180 nan 0.000 0.515 221 C N 0.400 119.625 119.300 -0.124 0.000 2.432 221 C HA -0.230 4.231 4.460 0.002 0.000 0.277 221 C C 2.622 176.947 174.990 -1.109 0.000 1.249 221 C CA 1.593 60.201 59.018 -0.684 0.000 1.725 221 C CB -1.332 26.255 27.740 -0.255 0.000 2.028 221 C HN 0.453 nan 8.230 nan 0.000 0.477 222 Q N 0.552 119.996 119.800 -0.593 0.000 2.096 222 Q HA -0.203 4.138 4.340 0.002 0.000 0.204 222 Q C 1.711 177.494 176.000 -0.363 0.000 0.982 222 Q CA 1.564 57.127 55.803 -0.401 0.000 0.850 222 Q CB -0.317 28.311 28.738 -0.183 0.000 0.901 222 Q HN 0.659 nan 8.270 nan 0.000 0.422 223 D N 0.268 120.457 120.400 -0.351 0.000 2.149 223 D HA -0.155 4.486 4.640 0.002 0.000 0.198 223 D C 2.028 178.093 176.300 -0.392 0.000 0.990 223 D CA 0.976 54.798 54.000 -0.298 0.000 0.839 223 D CB -0.036 40.633 40.800 -0.219 0.000 0.948 223 D HN 0.223 nan 8.370 nan 0.000 0.460 224 Q N -0.086 119.303 119.800 -0.685 0.000 2.083 224 Q HA -0.039 4.302 4.340 0.002 0.000 0.198 224 Q C 2.417 178.200 176.000 -0.361 0.000 0.969 224 Q CA 0.716 56.195 55.803 -0.541 0.000 0.838 224 Q CB -0.853 27.430 28.738 -0.759 0.000 0.900 224 Q HN 0.468 nan 8.270 nan 0.000 0.436 225 F N 1.392 121.005 119.950 -0.562 0.000 2.202 225 F HA -0.172 4.357 4.527 0.002 0.000 0.301 225 F C 1.416 177.043 175.800 -0.289 0.000 1.082 225 F CA 0.625 58.181 58.000 -0.740 0.000 1.313 225 F CB 0.067 38.656 39.000 -0.685 0.000 1.024 225 F HN 0.059 nan 8.300 nan 0.000 0.495 226 D N -0.659 119.707 120.400 -0.056 0.000 2.339 226 D HA -0.042 4.599 4.640 0.002 0.000 0.217 226 D C 0.090 176.395 176.300 0.008 0.000 1.050 226 D CA 0.506 54.492 54.000 -0.022 0.000 0.856 226 D CB -0.325 40.443 40.800 -0.053 0.000 0.922 226 D HN 0.097 nan 8.370 nan 0.000 0.518 227 D N 0.786 121.209 120.400 0.039 0.000 2.380 227 D HA -0.003 4.638 4.640 0.002 0.000 0.230 227 D C 1.196 177.562 176.300 0.111 0.000 1.154 227 D CA -0.210 53.825 54.000 0.058 0.000 0.859 227 D CB 1.234 42.059 40.800 0.043 0.000 1.045 227 D HN -0.203 nan 8.370 nan 0.000 0.495 228 E N 2.052 122.287 120.200 0.058 0.000 2.219 228 E HA -0.208 4.143 4.350 0.002 0.000 0.198 228 E C 1.528 178.138 176.600 0.017 0.000 0.998 228 E CA 1.572 57.991 56.400 0.033 0.000 0.818 228 E CB 0.045 29.742 29.700 -0.005 0.000 0.741 228 E HN 0.400 nan 8.360 nan 0.000 0.477 229 S N -1.337 114.383 115.700 0.033 0.000 2.561 229 S HA 0.030 4.501 4.470 0.002 0.000 0.225 229 S C 1.615 176.244 174.600 0.048 0.000 0.977 229 S CA 0.430 58.644 58.200 0.024 0.000 0.926 229 S CB -0.022 63.198 63.200 0.032 0.000 0.769 229 S HN 0.317 nan 8.310 nan 0.000 0.533 230 L N -1.705 119.586 121.223 0.114 0.000 2.519 230 L HA 0.485 4.826 4.340 0.002 0.000 0.194 230 L C -0.231 176.679 176.870 0.065 0.000 1.072 230 L CA 0.254 55.201 54.840 0.179 0.000 0.845 230 L CB 0.131 42.380 42.059 0.316 0.000 1.138 230 L HN 0.214 nan 8.230 nan 0.000 0.487 231 F N 2.233 122.270 119.950 0.145 0.000 2.359 231 F HA 0.348 4.876 4.527 0.001 0.000 0.370 231 F C -2.156 173.671 175.800 0.045 0.000 1.077 231 F CA -2.649 55.475 58.000 0.206 0.000 1.136 231 F CB 0.595 39.831 39.000 0.393 0.000 1.387 231 F HN -0.181 nan 8.300 nan 0.000 0.468 232 P HA -0.013 nan 4.420 nan 0.000 0.263 232 P C 0.460 177.650 177.300 -0.183 0.000 1.195 232 P CA 0.249 63.234 63.100 -0.193 0.000 0.762 232 P CB 1.107 32.564 31.700 -0.405 0.000 0.799 233 S N 2.249 117.860 115.700 -0.149 0.000 2.614 233 S HA 0.100 4.571 4.470 0.002 0.000 0.230 233 S C 0.489 174.972 174.600 -0.195 0.000 0.952 233 S CA -0.309 57.775 58.200 -0.193 0.000 0.949 233 S CB -0.489 62.644 63.200 -0.110 0.000 0.786 233 S HN 0.515 nan 8.310 nan 0.000 0.478 234 K N -0.583 119.706 120.400 -0.186 0.000 2.466 234 K HA 0.546 4.867 4.320 0.002 0.000 0.260 234 K C 0.286 176.799 176.600 -0.145 0.000 1.011 234 K CA -0.828 55.371 56.287 -0.147 0.000 0.871 234 K CB 1.243 33.683 32.500 -0.101 0.000 1.404 234 K HN -0.115 nan 8.250 nan 0.000 0.450 235 V N 0.491 120.344 119.914 -0.101 0.000 2.515 235 V HA -0.206 3.915 4.120 0.002 0.000 0.250 235 V C 2.189 178.251 176.094 -0.054 0.000 1.058 235 V CA 2.353 64.614 62.300 -0.066 0.000 1.064 235 V CB -1.121 30.679 31.823 -0.039 0.000 0.675 235 V HN 1.012 nan 8.190 nan 0.000 0.461 236 T N -1.681 112.838 114.554 -0.059 0.000 3.148 236 T HA 0.219 4.570 4.350 0.002 0.000 0.253 236 T C 0.960 175.621 174.700 -0.064 0.000 1.134 236 T CA 0.536 62.606 62.100 -0.049 0.000 1.051 236 T CB -0.235 68.609 68.868 -0.040 0.000 0.959 236 T HN 0.475 nan 8.240 nan 0.000 0.525 237 G N 1.400 110.140 108.800 -0.101 0.000 2.562 237 G HA2 0.519 4.480 3.960 0.002 0.000 0.275 237 G HA3 0.519 4.480 3.960 0.002 0.000 0.275 237 G C -0.212 174.594 174.900 -0.157 0.000 1.196 237 G CA -0.329 44.691 45.100 -0.133 0.000 0.908 237 G HN 0.516 nan 8.290 nan 0.000 0.524 238 T N -2.209 112.245 114.554 -0.167 0.000 2.930 238 T HA 0.664 5.015 4.350 0.002 0.000 0.290 238 T C -0.609 173.922 174.700 -0.282 0.000 1.052 238 T CA -0.777 61.232 62.100 -0.151 0.000 1.017 238 T CB 1.499 70.349 68.868 -0.030 0.000 1.137 238 T HN 0.196 nan 8.240 nan 0.000 0.511 239 F N 2.308 122.149 119.950 -0.182 0.000 2.375 239 F HA 0.483 5.011 4.527 0.002 0.000 0.333 239 F C -1.396 174.312 175.800 -0.153 0.000 1.104 239 F CA -1.872 55.933 58.000 -0.324 0.000 1.149 239 F CB 0.512 39.153 39.000 -0.599 0.000 1.190 239 F HN 0.440 nan 8.300 nan 0.000 0.533 240 P HA 0.087 nan 4.420 nan 0.000 0.274 240 P C -0.867 176.518 177.300 0.141 0.000 1.246 240 P CA -0.432 62.734 63.100 0.110 0.000 0.795 240 P CB 0.641 32.418 31.700 0.129 0.000 1.006 241 E N -0.274 119.986 120.200 0.100 0.000 2.392 241 E HA 0.276 4.627 4.350 0.002 0.000 0.264 241 E C 1.018 177.681 176.600 0.106 0.000 1.024 241 E CA 0.621 57.076 56.400 0.091 0.000 0.903 241 E CB -0.140 29.597 29.700 0.061 0.000 0.963 241 E HN 0.811 nan 8.360 nan 0.000 0.432 242 G N 2.845 111.705 108.800 0.101 0.000 2.162 242 G HA2 -0.359 3.602 3.960 0.002 0.000 0.260 242 G HA3 -0.359 3.602 3.960 0.002 0.000 0.260 242 G C 0.493 175.456 174.900 0.104 0.000 0.976 242 G CA 0.391 45.540 45.100 0.083 0.000 0.655 242 G HN 0.644 nan 8.290 nan 0.000 0.533 243 F N 0.942 120.886 119.950 -0.010 0.000 2.063 243 F HA -0.198 4.329 4.527 0.001 0.000 0.298 243 F C 2.496 178.266 175.800 -0.051 0.000 1.105 243 F CA 2.610 60.588 58.000 -0.037 0.000 1.215 243 F CB -0.393 38.571 39.000 -0.060 0.000 0.972 243 F HN 0.299 nan 8.300 nan 0.000 0.483 244 I N -0.401 120.107 120.570 -0.103 0.000 2.226 244 I HA -0.305 3.866 4.170 0.002 0.000 0.245 244 I C 2.188 178.213 176.117 -0.152 0.000 1.100 244 I CA 1.443 62.618 61.300 -0.207 0.000 1.374 244 I CB -0.475 37.485 38.000 -0.068 0.000 1.057 244 I HN 0.231 nan 8.210 nan 0.000 0.413 245 Q N 0.289 120.047 119.800 -0.070 0.000 2.163 245 Q HA -0.028 4.313 4.340 0.002 0.000 0.198 245 Q C 2.517 178.499 176.000 -0.029 0.000 0.954 245 Q CA 1.702 57.484 55.803 -0.034 0.000 0.851 245 Q CB -0.428 28.306 28.738 -0.006 0.000 0.928 245 Q HN 0.491 nan 8.270 nan 0.000 0.459 246 R N -0.100 120.382 120.500 -0.031 0.000 2.223 246 R HA 0.251 4.592 4.340 0.002 0.000 0.198 246 R C 1.840 178.141 176.300 0.001 0.000 0.984 246 R CA 1.181 57.283 56.100 0.004 0.000 1.018 246 R CB -0.403 29.917 30.300 0.033 0.000 0.945 246 R HN 0.184 nan 8.270 nan 0.000 0.479 247 V N -0.383 119.463 119.914 -0.113 0.000 2.950 247 V HA 0.146 4.267 4.120 0.002 0.000 0.231 247 V C 2.252 178.269 176.094 -0.128 0.000 1.205 247 V CA 0.230 62.457 62.300 -0.122 0.000 1.239 247 V CB -0.042 31.617 31.823 -0.273 0.000 1.050 247 V HN 0.263 nan 8.190 nan 0.000 0.498 248 I N 0.608 120.959 120.570 -0.366 0.000 2.142 248 I HA -0.256 3.916 4.170 0.002 0.000 0.240 248 I C 2.614 178.731 176.117 0.001 0.000 1.078 248 I CA 1.884 63.069 61.300 -0.192 0.000 1.343 248 I CB -1.053 36.749 38.000 -0.329 0.000 1.046 248 I HN 0.438 nan 8.210 nan 0.000 0.405 249 Q N 0.104 119.893 119.800 -0.018 0.000 2.084 249 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 249 Q C -0.287 175.769 176.000 0.094 0.000 0.978 249 Q CA 1.846 57.673 55.803 0.039 0.000 0.844 249 Q CB -0.983 27.761 28.738 0.010 0.000 0.898 249 Q HN 0.409 nan 8.270 nan 0.000 0.426 250 P HA -0.167 nan 4.420 nan 0.000 0.215 250 P C 0.970 178.423 177.300 0.255 0.000 1.153 250 P CA 1.185 64.376 63.100 0.152 0.000 0.853 250 P CB -0.030 31.773 31.700 0.172 0.000 0.788 251 I N -1.560 119.207 120.570 0.329 0.000 2.179 251 I HA -0.235 3.936 4.170 0.002 0.000 0.242 251 I C 1.968 178.321 176.117 0.395 0.000 1.088 251 I CA 1.251 62.796 61.300 0.409 0.000 1.357 251 I CB -0.739 37.460 38.000 0.331 0.000 1.051 251 I HN -0.109 nan 8.210 nan 0.000 0.409 252 L N 0.440 121.868 121.223 0.342 0.000 2.042 252 L HA -0.191 4.150 4.340 0.002 0.000 0.210 252 L C 2.564 179.727 176.870 0.487 0.000 1.076 252 L CA 1.716 56.807 54.840 0.418 0.000 0.749 252 L CB -1.173 40.998 42.059 0.185 0.000 0.893 252 L HN 0.162 nan 8.230 nan 0.000 0.432 253 R N -0.771 119.910 120.500 0.301 0.000 2.083 253 R HA -0.154 4.187 4.340 0.002 0.000 0.237 253 R C 2.374 178.836 176.300 0.271 0.000 1.137 253 R CA 1.467 57.711 56.100 0.240 0.000 0.951 253 R CB -0.259 30.114 30.300 0.122 0.000 0.851 253 R HN 0.384 nan 8.270 nan 0.000 0.434 254 R N 0.415 121.070 120.500 0.259 0.000 2.066 254 R HA -0.059 4.282 4.340 0.002 0.000 0.232 254 R C 2.413 178.869 176.300 0.261 0.000 1.131 254 R CA 1.110 57.356 56.100 0.242 0.000 0.955 254 R CB -0.408 30.028 30.300 0.226 0.000 0.851 254 R HN 0.196 nan 8.270 nan 0.000 0.432 255 L N -0.121 121.303 121.223 0.335 0.000 2.079 255 L HA -0.194 4.147 4.340 0.002 0.000 0.210 255 L C 2.326 179.271 176.870 0.126 0.000 1.081 255 L CA 1.165 56.149 54.840 0.239 0.000 0.752 255 L CB -0.442 41.854 42.059 0.395 0.000 0.896 255 L HN 0.138 nan 8.230 nan 0.000 0.433 256 F N 1.103 121.156 119.950 0.172 0.000 2.091 256 F HA -0.281 4.247 4.527 0.001 0.000 0.299 256 F C 2.699 178.558 175.800 0.098 0.000 1.103 256 F CA 1.584 59.679 58.000 0.157 0.000 1.228 256 F CB -0.107 39.090 39.000 0.327 0.000 0.984 256 F HN -0.099 nan 8.300 nan 0.000 0.477 257 R N -0.352 120.250 120.500 0.169 0.000 2.139 257 R HA -0.169 4.172 4.340 0.002 0.000 0.243 257 R C 2.002 178.257 176.300 -0.074 0.000 1.145 257 R CA 1.538 57.538 56.100 -0.167 0.000 0.976 257 R CB -0.732 29.267 30.300 -0.503 0.000 0.866 257 R HN 0.280 nan 8.270 nan 0.000 0.449 258 V N -0.306 119.580 119.914 -0.047 0.000 2.323 258 V HA -0.231 3.890 4.120 0.002 0.000 0.244 258 V C 1.735 177.808 176.094 -0.036 0.000 1.041 258 V CA 1.556 63.831 62.300 -0.042 0.000 1.025 258 V CB -0.622 31.096 31.823 -0.174 0.000 0.656 258 V HN 0.202 nan 8.190 nan 0.000 0.451 259 Y N 0.987 121.186 120.300 -0.169 0.000 2.165 259 Y HA -0.213 4.338 4.550 0.002 0.000 0.286 259 Y C 2.566 178.367 175.900 -0.165 0.000 1.155 259 Y CA 1.401 59.361 58.100 -0.233 0.000 1.164 259 Y CB -0.975 37.248 38.460 -0.394 0.000 0.978 259 Y HN 0.189 nan 8.280 nan 0.000 0.513 260 A N -0.823 121.974 122.820 -0.038 0.000 1.902 260 A HA -0.279 4.042 4.320 0.002 0.000 0.217 260 A C 1.988 179.681 177.584 0.181 0.000 1.181 260 A CA 2.087 54.158 52.037 0.057 0.000 0.623 260 A CB -1.083 18.025 19.000 0.181 0.000 0.818 260 A HN 0.588 nan 8.150 nan 0.000 0.443 261 H N -0.140 119.028 119.070 0.164 0.000 2.353 261 H HA -0.029 4.528 4.556 0.002 0.000 0.300 261 H C 1.726 177.193 175.328 0.231 0.000 1.090 261 H CA 1.944 58.145 56.048 0.254 0.000 1.327 261 H CB -0.262 29.651 29.762 0.252 0.000 1.383 261 H HN 0.440 nan 8.280 nan 0.000 0.508 262 I N -0.726 119.886 120.570 0.070 0.000 2.127 262 I HA -0.345 3.827 4.170 0.002 0.000 0.241 262 I C 1.788 177.840 176.117 -0.107 0.000 1.075 262 I CA 1.558 62.818 61.300 -0.066 0.000 1.334 262 I CB -0.444 37.449 38.000 -0.179 0.000 1.040 262 I HN 0.297 nan 8.210 nan 0.000 0.405 263 Y N -0.189 120.058 120.300 -0.087 0.000 2.200 263 Y HA -0.272 4.279 4.550 0.002 0.000 0.290 263 Y C 2.740 178.513 175.900 -0.211 0.000 1.137 263 Y CA 1.475 59.499 58.100 -0.127 0.000 1.163 263 Y CB -0.302 37.983 38.460 -0.291 0.000 0.988 263 Y HN 0.254 nan 8.280 nan 0.000 0.518 264 C N -1.630 117.603 119.300 -0.112 0.000 2.495 264 C HA -0.047 4.414 4.460 0.002 0.000 0.275 264 C C 1.783 176.265 174.990 -0.847 0.000 1.392 264 C CA 0.694 59.465 59.018 -0.412 0.000 1.766 264 C CB -0.763 26.753 27.740 -0.372 0.000 1.933 264 C HN 0.582 nan 8.230 nan 0.000 0.519 265 H N -2.439 116.430 119.070 -0.334 0.000 3.440 265 H HA 0.167 4.724 4.556 0.002 0.000 0.259 265 H C 0.656 175.496 175.328 -0.814 0.000 1.120 265 H CA 0.452 56.159 56.048 -0.568 0.000 1.191 265 H CB 0.196 29.529 29.762 -0.714 0.000 1.537 265 H HN 0.564 nan 8.280 nan 0.000 0.547 266 H N -0.900 118.086 119.070 -0.140 0.000 2.916 266 H HA 0.043 4.600 4.556 0.002 0.000 0.262 266 H C 1.133 176.380 175.328 -0.134 0.000 1.178 266 H CA -0.334 55.630 56.048 -0.140 0.000 1.090 266 H CB 0.300 29.948 29.762 -0.189 0.000 1.657 266 H HN 0.139 nan 8.280 nan 0.000 0.601 267 F N 3.377 123.227 119.950 -0.166 0.000 2.171 267 F HA -0.198 4.329 4.527 0.002 0.000 0.300 267 F C 2.099 177.815 175.800 -0.140 0.000 1.090 267 F CA 1.647 59.549 58.000 -0.164 0.000 1.293 267 F CB 0.013 38.936 39.000 -0.128 0.000 1.013 267 F HN 0.264 nan 8.300 nan 0.000 0.486 268 N N -0.322 118.362 118.700 -0.027 0.000 2.192 268 N HA -0.245 4.496 4.740 0.002 0.000 0.188 268 N C 1.359 176.725 175.510 -0.241 0.000 1.013 268 N CA 1.605 54.586 53.050 -0.114 0.000 0.863 268 N CB -0.555 37.879 38.487 -0.088 0.000 0.990 268 N HN 0.418 nan 8.380 nan 0.000 0.430 269 E N 0.231 120.260 120.200 -0.286 0.000 2.170 269 E HA 0.076 4.427 4.350 0.002 0.000 0.191 269 E C 1.974 178.393 176.600 -0.302 0.000 0.981 269 E CA 0.162 56.333 56.400 -0.383 0.000 0.830 269 E CB 0.169 29.553 29.700 -0.528 0.000 0.775 269 E HN 0.265 nan 8.360 nan 0.000 0.470 270 I N 0.805 121.167 120.570 -0.347 0.000 2.179 270 I HA -0.216 3.955 4.170 0.002 0.000 0.242 270 I C 2.249 178.119 176.117 -0.413 0.000 1.088 270 I CA 0.983 62.046 61.300 -0.394 0.000 1.357 270 I CB -0.689 36.977 38.000 -0.556 0.000 1.051 270 I HN 0.213 nan 8.210 nan 0.000 0.409 271 L N 1.034 121.945 121.223 -0.520 0.000 2.017 271 L HA -0.217 4.124 4.340 0.002 0.000 0.208 271 L C 2.578 179.323 176.870 -0.209 0.000 1.073 271 L CA 1.858 56.479 54.840 -0.365 0.000 0.745 271 L CB -0.879 40.991 42.059 -0.315 0.000 0.894 271 L HN 0.290 nan 8.230 nan 0.000 0.432 272 E N -0.576 119.507 120.200 -0.196 0.000 2.147 272 E HA -0.259 4.092 4.350 0.002 0.000 0.199 272 E C 1.878 178.416 176.600 -0.104 0.000 1.005 272 E CA 1.597 57.913 56.400 -0.139 0.000 0.810 272 E CB -0.164 29.436 29.700 -0.167 0.000 0.736 272 E HN 0.559 nan 8.360 nan 0.000 0.460 273 L N 0.436 121.589 121.223 -0.117 0.000 2.607 273 L HA 0.086 4.427 4.340 0.002 0.000 0.228 273 L C 0.001 176.823 176.870 -0.080 0.000 1.123 273 L CA -0.132 54.662 54.840 -0.076 0.000 0.890 273 L CB 0.002 42.026 42.059 -0.059 0.000 1.103 273 L HN 0.071 nan 8.230 nan 0.000 0.468 274 N N 0.369 119.007 118.700 -0.103 0.000 2.754 274 N HA -0.199 4.542 4.740 0.002 0.000 0.248 274 N C 0.325 175.784 175.510 -0.086 0.000 1.093 274 N CA 0.670 53.669 53.050 -0.085 0.000 0.699 274 N CB -1.621 36.837 38.487 -0.049 0.000 1.016 274 N HN 0.363 nan 8.380 nan 0.000 0.552 275 L N 0.671 121.815 121.223 -0.132 0.000 2.769 275 L HA 0.047 4.388 4.340 0.002 0.000 0.240 275 L C 2.316 179.108 176.870 -0.130 0.000 1.163 275 L CA -0.158 54.615 54.840 -0.112 0.000 0.962 275 L CB 0.135 42.121 42.059 -0.121 0.000 1.258 275 L HN 0.215 nan 8.230 nan 0.000 0.513 276 Q N -0.662 119.042 119.800 -0.161 0.000 2.135 276 Q HA -0.191 4.150 4.340 0.002 0.000 0.204 276 Q C 1.403 177.431 176.000 0.047 0.000 0.981 276 Q CA 2.214 57.954 55.803 -0.104 0.000 0.856 276 Q CB -0.888 27.823 28.738 -0.044 0.000 0.902 276 Q HN 0.317 nan 8.270 nan 0.000 0.425 277 T N 1.423 116.000 114.554 0.038 0.000 2.851 277 T HA 0.010 4.361 4.350 0.002 0.000 0.262 277 T C 2.169 176.918 174.700 0.082 0.000 1.043 277 T CA 1.103 63.246 62.100 0.071 0.000 1.140 277 T CB -0.144 68.756 68.868 0.053 0.000 0.872 277 T HN 0.106 nan 8.240 nan 0.000 0.446 278 V N 1.836 121.784 119.914 0.056 0.000 2.343 278 V HA -0.111 4.010 4.120 0.002 0.000 0.247 278 V C 2.389 178.547 176.094 0.108 0.000 1.051 278 V CA 1.267 63.611 62.300 0.074 0.000 1.036 278 V CB -0.668 31.183 31.823 0.045 0.000 0.654 278 V HN 0.319 nan 8.190 nan 0.000 0.451 279 L N 0.953 122.219 121.223 0.072 0.000 1.994 279 L HA -0.118 4.223 4.340 0.002 0.000 0.208 279 L C 2.164 179.161 176.870 0.211 0.000 1.071 279 L CA 2.017 56.911 54.840 0.090 0.000 0.745 279 L CB -1.097 40.920 42.059 -0.070 0.000 0.892 279 L HN 0.296 nan 8.230 nan 0.000 0.431 280 N N -0.895 117.945 118.700 0.232 0.000 2.188 280 N HA -0.129 4.612 4.740 0.002 0.000 0.184 280 N C 1.697 177.359 175.510 0.252 0.000 1.018 280 N CA 1.745 54.972 53.050 0.296 0.000 0.858 280 N CB -0.615 38.020 38.487 0.247 0.000 0.989 280 N HN 0.432 nan 8.380 nan 0.000 0.426 281 T N -0.057 114.617 114.554 0.200 0.000 2.737 281 T HA -0.115 4.237 4.350 0.002 0.000 0.265 281 T C 2.067 176.910 174.700 0.240 0.000 1.038 281 T CA 1.413 63.625 62.100 0.186 0.000 1.144 281 T CB -0.428 68.526 68.868 0.143 0.000 0.866 281 T HN 0.234 nan 8.240 nan 0.000 0.434 282 S N 0.655 116.518 115.700 0.272 0.000 2.353 282 S HA -0.150 4.322 4.470 0.002 0.000 0.222 282 S C 1.788 176.540 174.600 0.252 0.000 1.035 282 S CA 1.357 59.767 58.200 0.350 0.000 1.025 282 S CB -0.625 62.813 63.200 0.397 0.000 0.902 282 S HN 0.442 nan 8.310 nan 0.000 0.440 283 F N 2.725 122.633 119.950 -0.070 0.000 2.134 283 F HA -0.003 4.525 4.527 0.002 0.000 0.299 283 F C 2.452 178.160 175.800 -0.153 0.000 1.097 283 F CA 1.993 59.723 58.000 -0.449 0.000 1.264 283 F CB -0.563 38.185 39.000 -0.420 0.000 1.001 283 F HN 0.180 nan 8.300 nan 0.000 0.479 284 R N -0.671 119.832 120.500 0.006 0.000 2.083 284 R HA -0.251 4.090 4.340 0.002 0.000 0.237 284 R C 2.578 178.898 176.300 0.035 0.000 1.137 284 R CA 2.063 58.146 56.100 -0.027 0.000 0.951 284 R CB -1.083 29.275 30.300 0.096 0.000 0.851 284 R HN 0.537 nan 8.270 nan 0.000 0.434 285 H N -0.909 118.193 119.070 0.055 0.000 2.387 285 H HA -0.175 4.382 4.556 0.002 0.000 0.299 285 H C 1.916 177.290 175.328 0.077 0.000 1.090 285 H CA 1.651 57.795 56.048 0.160 0.000 1.332 285 H CB -0.108 29.828 29.762 0.290 0.000 1.386 285 H HN 0.314 nan 8.280 nan 0.000 0.516 286 F N 0.983 120.653 119.950 -0.466 0.000 2.095 286 F HA -0.271 4.257 4.527 0.002 0.000 0.298 286 F C 2.629 178.179 175.800 -0.418 0.000 1.104 286 F CA 1.817 59.278 58.000 -0.899 0.000 1.232 286 F CB -0.645 37.885 39.000 -0.782 0.000 0.987 286 F HN 0.227 nan 8.300 nan 0.000 0.475 287 C N 0.399 119.589 119.300 -0.184 0.000 2.457 287 C HA -0.080 4.382 4.460 0.002 0.000 0.278 287 C C 2.735 177.683 174.990 -0.070 0.000 1.309 287 C CA 0.705 59.615 59.018 -0.180 0.000 1.735 287 C CB -1.325 26.123 27.740 -0.487 0.000 1.992 287 C HN 0.503 nan 8.230 nan 0.000 0.493 288 L N -0.498 120.712 121.223 -0.023 0.000 2.083 288 L HA -0.138 4.203 4.340 0.002 0.000 0.209 288 L C 2.389 179.311 176.870 0.088 0.000 1.083 288 L CA 1.541 56.411 54.840 0.050 0.000 0.752 288 L CB -0.643 41.488 42.059 0.119 0.000 0.899 288 L HN 0.281 nan 8.230 nan 0.000 0.433 289 F N 0.622 120.563 119.950 -0.015 0.000 2.102 289 F HA -0.231 4.297 4.527 0.002 0.000 0.298 289 F C 2.504 178.373 175.800 0.116 0.000 1.105 289 F CA 1.372 59.417 58.000 0.075 0.000 1.239 289 F CB -0.177 38.848 39.000 0.042 0.000 0.991 289 F HN -0.000 nan 8.300 nan 0.000 0.474 290 A N -0.284 122.622 122.820 0.143 0.000 1.940 290 A HA -0.286 4.035 4.320 0.002 0.000 0.219 290 A C 2.210 179.832 177.584 0.063 0.000 1.176 290 A CA 1.907 53.994 52.037 0.083 0.000 0.631 290 A CB -1.033 17.974 19.000 0.011 0.000 0.814 290 A HN 0.613 nan 8.150 nan 0.000 0.446 291 Q N -0.635 119.187 119.800 0.037 0.000 2.016 291 Q HA -0.258 4.083 4.340 0.002 0.000 0.200 291 Q C 2.039 177.976 176.000 -0.105 0.000 0.978 291 Q CA 1.955 57.757 55.803 -0.002 0.000 0.833 291 Q CB -0.222 28.521 28.738 0.008 0.000 0.895 291 Q HN 0.610 nan 8.270 nan 0.000 0.427 292 E N -0.195 119.876 120.200 -0.215 0.000 2.171 292 E HA -0.186 4.165 4.350 0.002 0.000 0.197 292 E C 0.656 176.813 176.600 -0.738 0.000 0.997 292 E CA 1.543 57.633 56.400 -0.516 0.000 0.810 292 E CB -0.161 29.095 29.700 -0.739 0.000 0.738 292 E HN 0.477 nan 8.360 nan 0.000 0.467 293 F N 0.264 120.115 119.950 -0.165 0.000 2.661 293 F HA 0.268 4.796 4.527 0.002 0.000 0.306 293 F C -0.086 175.667 175.800 -0.077 0.000 1.094 293 F CA 0.259 58.182 58.000 -0.128 0.000 1.254 293 F CB 0.030 38.933 39.000 -0.162 0.000 1.040 293 F HN -0.057 nan 8.300 nan 0.000 0.562 294 E N -0.289 119.932 120.200 0.036 0.000 2.440 294 E HA -0.272 4.079 4.350 0.002 0.000 0.246 294 E C 0.754 177.370 176.600 0.027 0.000 1.165 294 E CA 0.418 56.828 56.400 0.016 0.000 0.726 294 E CB -2.275 27.420 29.700 -0.008 0.000 1.271 294 E HN 0.512 nan 8.360 nan 0.000 0.397 295 L N -0.634 120.622 121.223 0.054 0.000 2.179 295 L HA 0.102 4.443 4.340 0.002 0.000 0.208 295 L C 1.278 178.143 176.870 -0.007 0.000 1.096 295 L CA 0.878 55.740 54.840 0.037 0.000 0.779 295 L CB -0.058 42.043 42.059 0.070 0.000 0.922 295 L HN 0.224 nan 8.230 nan 0.000 0.443 296 L N 0.290 121.496 121.223 -0.028 0.000 2.381 296 L HA 0.477 4.818 4.340 0.002 0.000 0.268 296 L C -0.476 176.243 176.870 -0.251 0.000 0.997 296 L CA -0.704 54.052 54.840 -0.141 0.000 0.818 296 L CB 2.122 44.137 42.059 -0.074 0.000 1.310 296 L HN 0.152 nan 8.230 nan 0.000 0.416 297 R N 1.318 121.563 120.500 -0.425 0.000 2.832 297 R HA 0.547 4.888 4.340 0.002 0.000 0.271 297 R C -2.497 173.351 176.300 -0.752 0.000 0.996 297 R CA -1.788 54.072 56.100 -0.400 0.000 0.977 297 R CB 1.239 31.402 30.300 -0.229 0.000 1.168 297 R HN 0.150 nan 8.270 nan 0.000 0.482 298 P HA -0.293 nan 4.420 nan 0.000 0.217 298 P C 1.247 178.347 177.300 -0.333 0.000 1.158 298 P CA 2.756 65.668 63.100 -0.312 0.000 0.887 298 P CB -0.060 31.620 31.700 -0.033 0.000 0.792 299 A N -0.358 122.311 122.820 -0.252 0.000 1.986 299 A HA -0.243 4.078 4.320 0.002 0.000 0.220 299 A C 1.906 179.342 177.584 -0.246 0.000 1.171 299 A CA 2.047 53.983 52.037 -0.169 0.000 0.640 299 A CB -1.334 17.606 19.000 -0.100 0.000 0.811 299 A HN 0.165 nan 8.150 nan 0.000 0.451 300 D N -0.839 119.273 120.400 -0.480 0.000 2.310 300 D HA -0.064 4.577 4.640 0.002 0.000 0.212 300 D C 1.220 177.132 176.300 -0.648 0.000 0.965 300 D CA 0.768 54.474 54.000 -0.490 0.000 0.879 300 D CB -0.326 40.165 40.800 -0.515 0.000 0.921 300 D HN 0.695 nan 8.370 nan 0.000 0.510 301 F N 0.692 120.325 119.950 -0.527 0.000 2.710 301 F HA 0.109 4.637 4.527 0.002 0.000 0.298 301 F C 2.206 177.898 175.800 -0.181 0.000 1.137 301 F CA -0.157 57.435 58.000 -0.680 0.000 1.444 301 F CB -0.105 38.743 39.000 -0.253 0.000 1.111 301 F HN -0.027 nan 8.300 nan 0.000 0.580 302 G N 2.482 111.271 108.800 -0.018 0.000 2.702 302 G HA2 -0.372 3.589 3.960 0.002 0.000 0.342 302 G HA3 -0.372 3.589 3.960 0.002 0.000 0.342 302 G C -1.027 173.717 174.900 -0.259 0.000 1.258 302 G CA 0.608 45.574 45.100 -0.224 0.000 0.990 302 G HN 0.260 nan 8.290 nan 0.000 0.548 303 P HA 0.142 nan 4.420 nan 0.000 0.231 303 P C 1.760 179.059 177.300 -0.002 0.000 1.168 303 P CA 0.945 63.946 63.100 -0.165 0.000 0.779 303 P CB -0.035 31.573 31.700 -0.154 0.000 0.844 304 L N -0.851 120.437 121.223 0.109 0.000 2.612 304 L HA 0.063 4.404 4.340 0.002 0.000 0.230 304 L C 2.207 179.147 176.870 0.116 0.000 1.140 304 L CA -0.202 54.695 54.840 0.095 0.000 0.896 304 L CB -0.629 41.516 42.059 0.143 0.000 1.065 304 L HN -0.063 nan 8.230 nan 0.000 0.447 305 L N 0.788 122.097 121.223 0.143 0.000 2.021 305 L HA -0.288 4.053 4.340 0.002 0.000 0.215 305 L C 2.451 179.348 176.870 0.045 0.000 1.074 305 L CA 2.107 57.029 54.840 0.138 0.000 0.760 305 L CB -0.340 41.813 42.059 0.156 0.000 0.889 305 L HN 0.347 nan 8.230 nan 0.000 0.433 306 E N -1.108 119.099 120.200 0.013 0.000 2.106 306 E HA -0.223 4.128 4.350 0.002 0.000 0.192 306 E C 2.219 178.787 176.600 -0.054 0.000 0.984 306 E CA 0.895 57.283 56.400 -0.020 0.000 0.806 306 E CB -0.156 29.525 29.700 -0.032 0.000 0.750 306 E HN 0.464 nan 8.360 nan 0.000 0.458 307 L N 1.187 122.356 121.223 -0.090 0.000 1.989 307 L HA -0.084 4.257 4.340 0.002 0.000 0.211 307 L C 1.298 178.146 176.870 -0.036 0.000 1.071 307 L CA 1.130 55.889 54.840 -0.135 0.000 0.749 307 L CB -0.674 41.194 42.059 -0.319 0.000 0.890 307 L HN 0.011 nan 8.230 nan 0.000 0.431 311 L N 1.544 122.762 121.223 -0.009 0.000 2.044 311 L HA -0.118 4.223 4.340 0.002 0.000 0.205 311 L C 3.060 179.932 176.870 0.003 0.000 1.075 311 L CA 2.140 56.993 54.840 0.021 0.000 0.747 311 L CB -0.959 41.153 42.059 0.088 0.000 0.903 311 L HN 0.200 nan 8.230 nan 0.000 0.435 312 R N 0.583 121.060 120.500 -0.039 0.000 2.136 312 R HA -0.230 4.111 4.340 0.002 0.000 0.242 312 R C 1.126 177.422 176.300 -0.008 0.000 1.131 312 R CA 2.293 58.365 56.100 -0.047 0.000 0.937 312 R CB -2.201 28.057 30.300 -0.072 0.000 0.863 312 R HN 0.580 nan 8.270 nan 0.000 0.435 313 D N 0.000 120.397 120.400 -0.006 0.000 6.856 313 D HA 0.000 4.641 4.640 0.002 0.000 0.175 313 D CA 0.000 54.003 54.000 0.005 0.000 0.868 313 D CB 0.000 40.800 40.800 0.001 0.000 0.688 313 D HN 0.000 nan 8.370 nan 0.000 0.683