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 2hml_1_B DATA FIRST_RESID 3 DATA SEQUENCE INIQEDKLVS AHDAEEILRF FNCHDSALQQ EATTLLTQEA HLLDIQAYRA DATA SEQUENCE WLEHCVGSEV QYQVISRELR AASERRYKLN EAMNVYNENF QQLKVRVEHQ DATA SEQUENCE LDPQNWGNSP KLRFTRFITN VQAAMDVNDK ELLHIRSNVI LHRARRGNQV DATA SEQUENCE DVFYAAREDK WKRGEGGVRK LVQRFVDYPE RILQTHNLMV FL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.077 176.117 -0.066 0.000 1.063 3 I CA 0.000 61.239 61.300 -0.102 0.000 1.566 3 I CB 0.000 37.930 38.000 -0.117 0.000 1.214 4 N N 6.845 125.517 118.700 -0.047 0.000 2.462 4 N HA 0.349 5.089 4.740 -0.000 0.000 0.242 4 N C 0.723 176.218 175.510 -0.025 0.000 1.010 4 N CA -0.489 52.542 53.050 -0.032 0.000 0.939 4 N CB 1.145 39.618 38.487 -0.024 0.000 1.127 4 N HN 0.742 nan 8.380 nan 0.000 0.509 5 I N 0.759 121.317 120.570 -0.021 0.000 3.176 5 I HA -0.078 4.092 4.170 -0.000 0.000 0.275 5 I C 0.809 176.922 176.117 -0.006 0.000 1.298 5 I CA 0.602 61.895 61.300 -0.012 0.000 1.445 5 I CB 0.113 38.108 38.000 -0.007 0.000 1.075 5 I HN 0.320 nan 8.210 nan 0.000 0.482 6 Q N 1.722 121.518 119.800 -0.007 0.000 2.172 6 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 6 Q C 1.903 177.901 176.000 -0.004 0.000 0.964 6 Q CA 1.629 57.430 55.803 -0.004 0.000 0.855 6 Q CB -0.074 28.662 28.738 -0.004 0.000 0.918 6 Q HN 0.653 nan 8.270 nan 0.000 0.444 7 E N 0.282 120.478 120.200 -0.007 0.000 2.075 7 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 7 E C 0.092 176.688 176.600 -0.006 0.000 0.969 7 E CA 0.410 56.807 56.400 -0.006 0.000 0.815 7 E CB 0.209 29.904 29.700 -0.009 0.000 0.776 7 E HN 0.142 nan 8.360 nan 0.000 0.457 8 D N 1.491 121.885 120.400 -0.009 0.000 2.470 8 D HA 0.028 4.668 4.640 -0.000 0.000 0.226 8 D C 0.600 176.898 176.300 -0.002 0.000 1.196 8 D CA 0.097 54.093 54.000 -0.008 0.000 0.979 8 D CB 0.538 41.329 40.800 -0.015 0.000 1.059 8 D HN -0.031 nan 8.370 nan 0.000 0.515 9 K N 1.516 121.917 120.400 0.001 0.000 2.283 9 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 9 K C 1.550 178.156 176.600 0.009 0.000 1.048 9 K CA 0.503 56.792 56.287 0.005 0.000 0.948 9 K CB 0.452 32.955 32.500 0.005 0.000 0.742 9 K HN 0.450 nan 8.250 nan 0.000 0.458 10 L N 0.968 122.196 121.223 0.009 0.000 2.567 10 L HA 0.066 4.406 4.340 -0.000 0.000 0.225 10 L C 0.439 177.321 176.870 0.020 0.000 1.119 10 L CA -0.098 54.751 54.840 0.014 0.000 0.871 10 L CB 0.289 42.355 42.059 0.012 0.000 1.036 10 L HN -0.217 nan 8.230 nan 0.000 0.459 11 V N 0.540 120.464 119.914 0.016 0.000 2.465 11 V HA 0.158 4.278 4.120 -0.000 0.000 0.279 11 V C 0.666 176.777 176.094 0.028 0.000 1.045 11 V CA -0.577 61.735 62.300 0.020 0.000 0.938 11 V CB 1.420 33.245 31.823 0.003 0.000 0.986 11 V HN 0.325 nan 8.190 nan 0.000 0.467 12 S N 4.262 119.991 115.700 0.049 0.000 2.592 12 S HA 0.487 4.957 4.470 -0.000 0.000 0.271 12 S C 1.320 175.955 174.600 0.058 0.000 1.326 12 S CA 0.028 58.267 58.200 0.066 0.000 1.024 12 S CB 1.600 64.863 63.200 0.106 0.000 0.921 12 S HN 1.035 nan 8.310 nan 0.000 0.527 13 A N 1.292 124.147 122.820 0.059 0.000 1.908 13 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 13 A C 2.064 179.678 177.584 0.051 0.000 1.181 13 A CA 2.231 54.292 52.037 0.041 0.000 0.627 13 A CB -1.725 17.299 19.000 0.039 0.000 0.818 13 A HN 1.138 nan 8.150 nan 0.000 0.445 14 H N 0.151 119.227 119.070 0.010 0.000 2.319 14 H HA -0.136 4.420 4.556 -0.000 0.000 0.299 14 H C 1.536 176.883 175.328 0.031 0.000 1.092 14 H CA 2.150 58.206 56.048 0.013 0.000 1.302 14 H CB -0.166 29.610 29.762 0.022 0.000 1.373 14 H HN 0.401 nan 8.280 nan 0.000 0.497 15 D N 0.072 120.482 120.400 0.017 0.000 2.117 15 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 15 D C 2.247 178.506 176.300 -0.068 0.000 0.987 15 D CA 1.356 55.344 54.000 -0.021 0.000 0.829 15 D CB -0.700 40.146 40.800 0.075 0.000 0.961 15 D HN 0.564 nan 8.370 nan 0.000 0.460 16 A N 0.925 123.711 122.820 -0.056 0.000 1.933 16 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 16 A C 2.061 179.581 177.584 -0.108 0.000 1.175 16 A CA 1.556 53.547 52.037 -0.077 0.000 0.628 16 A CB -0.543 18.423 19.000 -0.057 0.000 0.814 16 A HN 0.220 nan 8.150 nan 0.000 0.444 17 E N -0.455 119.668 120.200 -0.129 0.000 2.110 17 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 17 E C 1.935 178.425 176.600 -0.183 0.000 0.988 17 E CA 1.151 57.460 56.400 -0.152 0.000 0.804 17 E CB -0.080 29.528 29.700 -0.154 0.000 0.745 17 E HN 0.522 nan 8.360 nan 0.000 0.458 18 E N 0.509 120.587 120.200 -0.204 0.000 2.152 18 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 18 E C 2.131 178.754 176.600 0.039 0.000 0.983 18 E CA 0.400 56.729 56.400 -0.118 0.000 0.818 18 E CB -0.023 29.642 29.700 -0.058 0.000 0.758 18 E HN 0.260 nan 8.360 nan 0.000 0.467 19 I N 1.007 121.597 120.570 0.034 0.000 2.127 19 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 19 I C 2.462 178.617 176.117 0.064 0.000 1.075 19 I CA 0.811 62.159 61.300 0.081 0.000 1.334 19 I CB -0.805 37.104 38.000 -0.152 0.000 1.040 19 I HN 0.156 nan 8.210 nan 0.000 0.405 20 L N 1.159 122.337 121.223 -0.075 0.000 2.081 20 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 20 L C 2.711 179.555 176.870 -0.042 0.000 1.080 20 L CA 1.801 56.605 54.840 -0.061 0.000 0.754 20 L CB -0.873 41.128 42.059 -0.096 0.000 0.893 20 L HN 0.163 nan 8.230 nan 0.000 0.433 21 R N -1.729 118.659 120.500 -0.187 0.000 2.117 21 R HA -0.222 4.117 4.340 -0.000 0.000 0.243 21 R C 1.906 177.984 176.300 -0.369 0.000 1.143 21 R CA 2.209 58.060 56.100 -0.415 0.000 0.968 21 R CB -0.242 29.576 30.300 -0.804 0.000 0.863 21 R HN 0.421 nan 8.270 nan 0.000 0.444 22 F N -2.110 117.923 119.950 0.137 0.000 2.678 22 F HA 0.154 4.681 4.527 -0.000 0.000 0.291 22 F C 1.483 177.398 175.800 0.192 0.000 1.123 22 F CA -0.066 58.031 58.000 0.162 0.000 1.395 22 F CB -0.126 38.975 39.000 0.168 0.000 1.121 22 F HN -0.099 nan 8.300 nan 0.000 0.592 23 F N 0.808 120.859 119.950 0.168 0.000 2.259 23 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 23 F C 2.093 177.937 175.800 0.072 0.000 1.088 23 F CA 0.703 58.766 58.000 0.104 0.000 1.358 23 F CB -0.842 38.197 39.000 0.064 0.000 1.040 23 F HN -0.121 nan 8.300 nan 0.000 0.505 24 N N -0.120 118.714 118.700 0.224 0.000 2.002 24 N HA -0.209 4.531 4.740 -0.000 0.000 0.199 24 N C 0.654 176.226 175.510 0.102 0.000 1.067 24 N CA 1.530 54.652 53.050 0.120 0.000 0.870 24 N CB -0.796 37.724 38.487 0.055 0.000 1.073 24 N HN 0.277 nan 8.380 nan 0.000 0.432 25 C N 0.492 119.849 119.300 0.096 0.000 2.417 25 C HA 0.521 4.981 4.460 -0.000 0.000 0.324 25 C C -0.585 174.490 174.990 0.143 0.000 1.240 25 C CA -0.741 58.333 59.018 0.093 0.000 1.632 25 C CB 0.091 27.863 27.740 0.054 0.000 2.241 25 C HN 0.536 nan 8.230 nan 0.000 0.499 26 H N 2.954 122.042 119.070 0.029 0.000 2.539 26 H HA 0.536 5.092 4.556 -0.000 0.000 0.332 26 H C -0.983 174.358 175.328 0.021 0.000 1.031 26 H CA 0.148 56.212 56.048 0.025 0.000 1.206 26 H CB 0.992 30.750 29.762 -0.006 0.000 1.446 26 H HN 0.779 nan 8.280 nan 0.000 0.496 27 D N 3.104 123.274 120.400 -0.382 0.000 2.446 27 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 27 D C 0.302 176.368 176.300 -0.390 0.000 1.137 27 D CA -0.235 53.612 54.000 -0.255 0.000 0.890 27 D CB 0.999 41.727 40.800 -0.120 0.000 1.071 27 D HN 0.601 nan 8.370 nan 0.000 0.528 28 S N 1.780 117.286 115.700 -0.323 0.000 2.383 28 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 28 S C 1.957 176.488 174.600 -0.115 0.000 1.030 28 S CA 1.298 59.378 58.200 -0.200 0.000 1.002 28 S CB 0.067 63.265 63.200 -0.003 0.000 0.829 28 S HN 0.644 nan 8.310 nan 0.000 0.467 29 A N 0.950 123.717 122.820 -0.088 0.000 1.969 29 A HA 0.059 4.378 4.320 -0.000 0.000 0.218 29 A C 2.076 179.620 177.584 -0.067 0.000 1.169 29 A CA 0.972 52.974 52.037 -0.058 0.000 0.635 29 A CB -0.534 18.441 19.000 -0.041 0.000 0.810 29 A HN 0.400 nan 8.150 nan 0.000 0.445 30 L N -0.316 120.855 121.223 -0.086 0.000 2.093 30 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 30 L C 2.473 179.296 176.870 -0.077 0.000 1.085 30 L CA 1.747 56.543 54.840 -0.073 0.000 0.755 30 L CB -0.409 41.614 42.059 -0.060 0.000 0.904 30 L HN 0.388 nan 8.230 nan 0.000 0.435 31 Q N -0.922 118.817 119.800 -0.101 0.000 2.119 31 Q HA -0.219 4.121 4.340 -0.000 0.000 0.201 31 Q C 2.208 178.174 176.000 -0.057 0.000 0.972 31 Q CA 1.484 57.244 55.803 -0.072 0.000 0.847 31 Q CB -0.397 28.305 28.738 -0.059 0.000 0.903 31 Q HN 0.572 nan 8.270 nan 0.000 0.433 32 Q N 0.827 120.596 119.800 -0.053 0.000 2.079 32 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 32 Q C 2.032 177.999 176.000 -0.055 0.000 0.974 32 Q CA 1.290 57.069 55.803 -0.041 0.000 0.840 32 Q CB -0.012 28.709 28.738 -0.029 0.000 0.898 32 Q HN 0.454 nan 8.270 nan 0.000 0.430 33 E N 0.011 120.172 120.200 -0.066 0.000 2.058 33 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 33 E C 1.815 178.335 176.600 -0.133 0.000 0.997 33 E CA 1.122 57.472 56.400 -0.083 0.000 0.801 33 E CB -0.098 29.555 29.700 -0.078 0.000 0.746 33 E HN 0.373 nan 8.360 nan 0.000 0.450 34 A N 0.361 123.093 122.820 -0.146 0.000 1.902 34 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 34 A C 2.393 179.870 177.584 -0.179 0.000 1.181 34 A CA 2.059 53.966 52.037 -0.216 0.000 0.623 34 A CB -0.968 17.939 19.000 -0.155 0.000 0.818 34 A HN 0.346 nan 8.150 nan 0.000 0.443 35 T N -0.096 114.396 114.554 -0.103 0.000 2.684 35 T HA -0.133 4.216 4.350 -0.000 0.000 0.267 35 T C 2.029 176.693 174.700 -0.059 0.000 1.036 35 T CA 2.015 64.077 62.100 -0.063 0.000 1.148 35 T CB -0.592 68.256 68.868 -0.034 0.000 0.863 35 T HN 0.582 nan 8.240 nan 0.000 0.436 36 T N 2.411 116.928 114.554 -0.062 0.000 2.708 36 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 36 T C 1.871 176.539 174.700 -0.053 0.000 1.037 36 T CA 0.700 62.776 62.100 -0.040 0.000 1.146 36 T CB -0.422 68.426 68.868 -0.033 0.000 0.865 36 T HN 0.040 nan 8.240 nan 0.000 0.435 37 L N 0.774 121.911 121.223 -0.143 0.000 2.012 37 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 37 L C 2.296 179.074 176.870 -0.153 0.000 1.073 37 L CA 1.525 56.230 54.840 -0.225 0.000 0.748 37 L CB -1.110 40.604 42.059 -0.576 0.000 0.891 37 L HN 0.307 nan 8.230 nan 0.000 0.431 38 L N -1.968 119.163 121.223 -0.153 0.000 2.156 38 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 38 L C 2.255 179.164 176.870 0.065 0.000 1.095 38 L CA 1.034 55.873 54.840 -0.002 0.000 0.770 38 L CB -0.787 41.270 42.059 -0.003 0.000 0.914 38 L HN 0.218 nan 8.230 nan 0.000 0.439 39 T N -0.842 113.734 114.554 0.035 0.000 2.777 39 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 39 T C 1.916 176.679 174.700 0.104 0.000 1.040 39 T CA 1.206 63.338 62.100 0.053 0.000 1.141 39 T CB -0.104 68.782 68.868 0.030 0.000 0.868 39 T HN 0.353 nan 8.240 nan 0.000 0.444 40 Q N 0.512 120.380 119.800 0.113 0.000 2.084 40 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 40 Q C 2.443 178.567 176.000 0.206 0.000 0.978 40 Q CA 1.181 57.078 55.803 0.155 0.000 0.844 40 Q CB -0.119 28.703 28.738 0.141 0.000 0.898 40 Q HN 0.579 nan 8.270 nan 0.000 0.426 41 E N 0.487 120.836 120.200 0.248 0.000 2.058 41 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 41 E C 1.902 178.644 176.600 0.237 0.000 0.997 41 E CA 1.120 57.733 56.400 0.355 0.000 0.801 41 E CB -0.063 29.925 29.700 0.481 0.000 0.746 41 E HN 0.338 nan 8.360 nan 0.000 0.450 42 A N 0.225 123.146 122.820 0.169 0.000 1.972 42 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 42 A C 1.970 179.596 177.584 0.071 0.000 1.169 42 A CA 1.786 53.871 52.037 0.081 0.000 0.635 42 A CB -0.860 18.172 19.000 0.053 0.000 0.810 42 A HN 0.543 nan 8.150 nan 0.000 0.446 43 H N -0.574 118.492 119.070 -0.007 0.000 2.326 43 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 43 H C 1.949 177.248 175.328 -0.048 0.000 1.081 43 H CA 1.319 57.348 56.048 -0.031 0.000 1.334 43 H CB -0.080 29.673 29.762 -0.014 0.000 1.385 43 H HN 0.400 nan 8.280 nan 0.000 0.504 44 L N 0.341 121.623 121.223 0.099 0.000 2.042 44 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 44 L C 2.534 179.328 176.870 -0.126 0.000 1.076 44 L CA 0.963 55.797 54.840 -0.010 0.000 0.749 44 L CB -0.302 41.814 42.059 0.094 0.000 0.893 44 L HN 0.367 nan 8.230 nan 0.000 0.432 45 L N -0.785 120.338 121.223 -0.167 0.000 2.056 45 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 45 L C 2.189 178.838 176.870 -0.368 0.000 1.078 45 L CA 0.953 55.560 54.840 -0.388 0.000 0.749 45 L CB -0.562 41.255 42.059 -0.405 0.000 0.901 45 L HN 0.233 nan 8.230 nan 0.000 0.433 46 D N 0.430 120.736 120.400 -0.156 0.000 2.144 46 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 46 D C 1.955 178.241 176.300 -0.023 0.000 0.984 46 D CA 1.373 55.345 54.000 -0.047 0.000 0.834 46 D CB -0.052 40.742 40.800 -0.010 0.000 0.955 46 D HN 0.517 nan 8.370 nan 0.000 0.465 47 I N -2.156 118.386 120.570 -0.047 0.000 3.684 47 I HA 0.102 4.272 4.170 -0.000 0.000 0.304 47 I C -0.169 175.848 176.117 -0.166 0.000 1.278 47 I CA 0.073 61.347 61.300 -0.042 0.000 1.272 47 I CB -0.211 37.799 38.000 0.016 0.000 1.029 47 I HN -0.167 nan 8.210 nan 0.000 0.458 48 Q N 0.533 120.098 119.800 -0.391 0.000 2.502 48 Q HA -0.191 4.149 4.340 -0.000 0.000 0.273 48 Q C 0.547 176.145 176.000 -0.671 0.000 1.127 48 Q CA 0.493 55.822 55.803 -0.790 0.000 0.952 48 Q CB -1.753 26.764 28.738 -0.368 0.000 1.333 48 Q HN 0.786 nan 8.270 nan 0.000 0.494 49 A N 0.082 122.639 122.820 -0.439 0.000 3.063 49 A HA 0.267 4.587 4.320 -0.000 0.000 0.263 49 A C 0.375 177.886 177.584 -0.121 0.000 1.736 49 A CA -0.191 51.722 52.037 -0.206 0.000 1.408 49 A CB -0.400 18.534 19.000 -0.111 0.000 1.108 49 A HN 0.397 nan 8.150 nan 0.000 0.621 50 Y N 0.242 120.565 120.300 0.039 0.000 2.293 50 Y HA -0.170 4.380 4.550 -0.000 0.000 0.291 50 Y C 2.444 178.446 175.900 0.170 0.000 1.137 50 Y CA 1.633 59.795 58.100 0.104 0.000 1.202 50 Y CB -0.247 38.259 38.460 0.077 0.000 0.990 50 Y HN 0.515 nan 8.280 nan 0.000 0.537 51 R N -0.272 120.368 120.500 0.233 0.000 2.066 51 R HA -0.120 4.219 4.340 -0.000 0.000 0.232 51 R C 2.536 178.917 176.300 0.135 0.000 1.131 51 R CA 1.135 57.327 56.100 0.153 0.000 0.955 51 R CB -0.704 29.657 30.300 0.101 0.000 0.851 51 R HN 0.319 nan 8.270 nan 0.000 0.432 52 A N 0.723 123.613 122.820 0.118 0.000 1.908 52 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 52 A C 1.884 179.578 177.584 0.183 0.000 1.181 52 A CA 1.380 53.481 52.037 0.106 0.000 0.627 52 A CB -0.874 18.154 19.000 0.046 0.000 0.818 52 A HN 0.603 nan 8.150 nan 0.000 0.445 53 W N 0.673 121.978 121.300 0.009 0.000 2.333 53 W HA -0.204 4.456 4.660 -0.000 0.000 0.316 53 W C 1.848 178.359 176.519 -0.014 0.000 1.215 53 W CA 2.032 59.379 57.345 0.004 0.000 1.278 53 W CB -0.597 28.838 29.460 -0.042 0.000 1.154 53 W HN 0.250 nan 8.180 nan 0.000 0.486 54 L N 0.371 121.545 121.223 -0.083 0.000 2.043 54 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 54 L C 2.446 179.274 176.870 -0.069 0.000 1.075 54 L CA 2.098 56.754 54.840 -0.306 0.000 0.752 54 L CB -0.857 41.088 42.059 -0.190 0.000 0.891 54 L HN 0.133 nan 8.230 nan 0.000 0.432 55 E N -1.482 118.740 120.200 0.037 0.000 2.107 55 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 55 E C 1.812 178.454 176.600 0.071 0.000 0.982 55 E CA 1.112 57.557 56.400 0.077 0.000 0.809 55 E CB 0.035 29.787 29.700 0.086 0.000 0.756 55 E HN 0.493 nan 8.360 nan 0.000 0.459 56 H N -1.594 117.457 119.070 -0.032 0.000 2.639 56 H HA 0.165 4.721 4.556 -0.000 0.000 0.267 56 H C 1.254 176.575 175.328 -0.012 0.000 0.958 56 H CA 0.652 56.695 56.048 -0.009 0.000 1.221 56 H CB 0.355 30.131 29.762 0.023 0.000 1.446 56 H HN 0.076 nan 8.280 nan 0.000 0.512 57 C N -0.135 119.065 119.300 -0.167 0.000 3.364 57 C HA 0.448 4.908 4.460 -0.000 0.000 0.340 57 C C -0.031 174.680 174.990 -0.465 0.000 1.336 57 C CA -0.441 58.441 59.018 -0.227 0.000 1.778 57 C CB 0.536 28.190 27.740 -0.144 0.000 2.398 57 C HN 0.167 nan 8.230 nan 0.000 0.667 58 V N 1.827 121.439 119.914 -0.504 0.000 2.409 58 V HA 0.661 4.781 4.120 -0.000 0.000 0.291 58 V C 0.617 176.608 176.094 -0.171 0.000 1.020 58 V CA -0.146 61.856 62.300 -0.498 0.000 0.848 58 V CB 1.061 32.406 31.823 -0.796 0.000 0.990 58 V HN 0.431 nan 8.190 nan 0.000 0.430 59 G N 2.407 111.089 108.800 -0.196 0.000 2.467 59 G HA2 0.339 4.298 3.960 -0.000 0.000 0.257 59 G HA3 0.339 4.298 3.960 -0.000 0.000 0.257 59 G C 1.137 175.972 174.900 -0.109 0.000 1.227 59 G CA 0.337 45.347 45.100 -0.149 0.000 0.835 59 G HN 0.948 nan 8.290 nan 0.000 0.556 60 S N 0.183 115.716 115.700 -0.278 0.000 2.419 60 S HA -0.151 4.318 4.470 -0.000 0.000 0.233 60 S C 1.563 176.077 174.600 -0.143 0.000 1.016 60 S CA 1.583 59.533 58.200 -0.416 0.000 0.974 60 S CB -0.082 62.857 63.200 -0.435 0.000 0.786 60 S HN 0.745 nan 8.310 nan 0.000 0.492 61 E N 1.631 121.773 120.200 -0.096 0.000 2.403 61 E HA 0.202 4.552 4.350 -0.000 0.000 0.188 61 E C 0.375 176.963 176.600 -0.019 0.000 1.056 61 E CA -0.361 56.010 56.400 -0.048 0.000 0.892 61 E CB -0.464 29.202 29.700 -0.057 0.000 1.049 61 E HN 0.381 nan 8.360 nan 0.000 0.465 62 V N 1.503 121.417 119.914 -0.000 0.000 2.788 62 V HA -0.077 4.043 4.120 -0.000 0.000 0.307 62 V C -0.122 175.993 176.094 0.035 0.000 1.069 62 V CA 0.490 62.785 62.300 -0.009 0.000 1.173 62 V CB 0.975 32.781 31.823 -0.028 0.000 0.925 62 V HN 0.445 nan 8.190 nan 0.000 0.492 63 Q N 5.452 125.274 119.800 0.037 0.000 2.341 63 Q HA 0.312 4.652 4.340 -0.000 0.000 0.268 63 Q C -1.846 174.227 176.000 0.122 0.000 1.013 63 Q CA -0.706 55.147 55.803 0.084 0.000 0.798 63 Q CB 1.402 30.179 28.738 0.065 0.000 1.253 63 Q HN 0.851 nan 8.270 nan 0.000 0.457 64 Y N 3.874 124.197 120.300 0.039 0.000 2.478 64 Y HA 0.310 4.860 4.550 -0.000 0.000 0.329 64 Y C -1.195 174.775 175.900 0.116 0.000 0.967 64 Y CA -0.308 57.819 58.100 0.045 0.000 1.255 64 Y CB 1.224 39.687 38.460 0.005 0.000 1.103 64 Y HN 0.622 nan 8.280 nan 0.000 0.497 65 Q N 5.277 125.026 119.800 -0.085 0.000 2.323 65 Q HA 0.711 5.050 4.340 -0.000 0.000 0.271 65 Q C -2.179 173.792 176.000 -0.048 0.000 1.048 65 Q CA -0.849 55.000 55.803 0.077 0.000 0.792 65 Q CB 1.980 30.841 28.738 0.205 0.000 1.280 65 Q HN 0.557 nan 8.270 nan 0.000 0.441 66 V N 6.084 126.037 119.914 0.065 0.000 2.482 66 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 66 V C -0.103 176.038 176.094 0.078 0.000 1.026 66 V CA -0.645 61.671 62.300 0.027 0.000 0.856 66 V CB 1.360 33.300 31.823 0.195 0.000 1.001 66 V HN 0.777 nan 8.190 nan 0.000 0.424 67 I N 1.344 121.919 120.570 0.008 0.000 2.822 67 I HA 0.879 5.049 4.170 -0.000 0.000 0.312 67 I C -0.164 176.009 176.117 0.093 0.000 1.011 67 I CA -0.350 60.996 61.300 0.077 0.000 1.105 67 I CB 2.291 40.370 38.000 0.131 0.000 1.291 67 I HN 0.532 nan 8.210 nan 0.000 0.474 68 S N 3.105 118.864 115.700 0.098 0.000 2.605 68 S HA 0.445 4.915 4.470 -0.000 0.000 0.308 68 S C -0.685 173.971 174.600 0.093 0.000 1.113 68 S CA -0.805 57.460 58.200 0.108 0.000 1.049 68 S CB 0.944 64.203 63.200 0.098 0.000 1.001 68 S HN 0.776 nan 8.310 nan 0.000 0.480 69 R N 3.477 124.033 120.500 0.093 0.000 2.265 69 R HA 0.307 4.646 4.340 -0.000 0.000 0.319 69 R C -0.104 176.241 176.300 0.075 0.000 1.006 69 R CA -0.452 55.699 56.100 0.085 0.000 0.880 69 R CB 0.788 31.141 30.300 0.087 0.000 1.077 69 R HN 0.763 nan 8.270 nan 0.000 0.454 70 E N 3.860 124.104 120.200 0.074 0.000 2.413 70 E HA -0.008 4.341 4.350 -0.000 0.000 0.263 70 E C -0.586 176.047 176.600 0.055 0.000 1.015 70 E CA -0.196 56.243 56.400 0.066 0.000 0.916 70 E CB 0.640 30.389 29.700 0.081 0.000 0.947 70 E HN 0.484 nan 8.360 nan 0.000 0.440 71 L N 5.606 126.851 121.223 0.038 0.000 2.361 71 L HA 0.269 4.609 4.340 -0.000 0.000 0.278 71 L C 0.516 177.393 176.870 0.013 0.000 1.113 71 L CA -0.062 54.793 54.840 0.025 0.000 0.849 71 L CB 0.175 42.242 42.059 0.015 0.000 1.155 71 L HN 0.432 nan 8.230 nan 0.000 0.452 72 R N 2.387 122.899 120.500 0.019 0.000 2.837 72 R HA 0.665 5.005 4.340 -0.000 0.000 0.271 72 R C -0.635 175.671 176.300 0.009 0.000 0.993 72 R CA -1.022 55.084 56.100 0.012 0.000 0.931 72 R CB 1.873 32.202 30.300 0.048 0.000 1.206 72 R HN 0.623 nan 8.270 nan 0.000 0.474 73 A N 0.798 123.617 122.820 -0.001 0.000 2.477 73 A HA 0.380 4.700 4.320 -0.000 0.000 0.246 73 A C 1.273 178.865 177.584 0.014 0.000 1.078 73 A CA 0.534 52.571 52.037 0.001 0.000 0.770 73 A CB 0.337 19.334 19.000 -0.006 0.000 1.011 73 A HN 0.867 nan 8.150 nan 0.000 0.494 74 A N 1.923 124.751 122.820 0.013 0.000 1.978 74 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 74 A C 2.145 179.740 177.584 0.019 0.000 1.170 74 A CA 2.263 54.310 52.037 0.017 0.000 0.636 74 A CB -0.684 18.324 19.000 0.013 0.000 0.810 74 A HN 1.700 nan 8.150 nan 0.000 0.448 75 S N -0.757 114.953 115.700 0.015 0.000 2.575 75 S HA 0.169 4.639 4.470 -0.000 0.000 0.215 75 S C 0.387 175.000 174.600 0.022 0.000 0.966 75 S CA 0.223 58.433 58.200 0.017 0.000 0.911 75 S CB -0.168 63.039 63.200 0.011 0.000 0.780 75 S HN 0.434 nan 8.310 nan 0.000 0.514 76 E N 2.948 123.165 120.200 0.028 0.000 2.415 76 E HA 0.118 4.468 4.350 -0.000 0.000 0.260 76 E C 1.139 177.770 176.600 0.052 0.000 1.016 76 E CA -0.046 56.380 56.400 0.042 0.000 0.924 76 E CB 0.489 30.221 29.700 0.053 0.000 0.961 76 E HN 0.394 nan 8.360 nan 0.000 0.459 77 R N 4.894 125.425 120.500 0.053 0.000 2.521 77 R HA 0.250 4.590 4.340 -0.000 0.000 0.289 77 R C 0.683 177.015 176.300 0.053 0.000 0.936 77 R CA 0.328 56.456 56.100 0.047 0.000 1.089 77 R CB 0.006 30.325 30.300 0.032 0.000 1.348 77 R HN 0.467 nan 8.270 nan 0.000 0.536 78 R N -0.758 119.788 120.500 0.075 0.000 2.164 78 R HA 0.204 4.543 4.340 -0.000 0.000 0.198 78 R C -0.227 176.137 176.300 0.105 0.000 1.028 78 R CA 0.023 56.169 56.100 0.076 0.000 1.083 78 R CB 0.091 30.435 30.300 0.073 0.000 1.026 78 R HN -0.006 nan 8.270 nan 0.000 0.514 79 Y N 1.811 122.117 120.300 0.009 0.000 2.569 79 Y HA -0.052 4.498 4.550 -0.000 0.000 0.332 79 Y C 0.708 176.615 175.900 0.011 0.000 1.120 79 Y CA 0.671 58.776 58.100 0.009 0.000 1.416 79 Y CB 0.701 39.167 38.460 0.010 0.000 1.210 79 Y HN -0.245 nan 8.280 nan 0.000 0.528 80 K N 4.468 124.665 120.400 -0.338 0.000 2.438 80 K HA 0.337 4.657 4.320 -0.000 0.000 0.206 80 K C -0.609 175.847 176.600 -0.241 0.000 1.081 80 K CA 0.050 56.220 56.287 -0.196 0.000 1.053 80 K CB 0.176 32.597 32.500 -0.132 0.000 0.908 80 K HN 0.609 nan 8.250 nan 0.000 0.556 81 L N 1.153 122.106 121.223 -0.449 0.000 2.475 81 L HA 0.228 4.568 4.340 -0.000 0.000 0.253 81 L C -0.052 176.754 176.870 -0.108 0.000 1.198 81 L CA -0.715 53.957 54.840 -0.281 0.000 0.814 81 L CB 0.259 42.105 42.059 -0.354 0.000 1.134 81 L HN 0.151 nan 8.230 nan 0.000 0.478 82 N N 0.982 119.653 118.700 -0.049 0.000 1.923 82 N HA -0.153 4.587 4.740 -0.000 0.000 0.305 82 N C 0.426 175.960 175.510 0.040 0.000 1.339 82 N CA 0.292 53.344 53.050 0.003 0.000 0.825 82 N CB 0.161 38.657 38.487 0.014 0.000 1.095 82 N HN 0.562 nan 8.380 nan 0.000 0.498 83 E N 1.123 121.350 120.200 0.046 0.000 2.216 83 E HA 0.026 4.376 4.350 -0.000 0.000 0.192 83 E C 0.151 176.797 176.600 0.077 0.000 0.988 83 E CA 0.507 56.950 56.400 0.072 0.000 0.834 83 E CB 0.305 30.043 29.700 0.064 0.000 0.772 83 E HN 0.660 nan 8.360 nan 0.000 0.479 84 A N 0.482 123.343 122.820 0.070 0.000 2.556 84 A HA 0.627 4.947 4.320 -0.000 0.000 0.294 84 A C -0.972 176.653 177.584 0.068 0.000 1.091 84 A CA -0.946 51.137 52.037 0.077 0.000 0.704 84 A CB 1.109 20.167 19.000 0.097 0.000 1.300 84 A HN 0.089 nan 8.150 nan 0.000 0.406 85 M N 0.047 119.687 119.600 0.067 0.000 2.705 85 M HA 0.629 5.109 4.480 -0.000 0.000 0.311 85 M C -0.958 175.380 176.300 0.065 0.000 1.214 85 M CA -0.631 54.702 55.300 0.056 0.000 0.920 85 M CB 0.881 33.505 32.600 0.039 0.000 1.687 85 M HN 0.326 nan 8.290 nan 0.000 0.481 86 N N 0.901 119.635 118.700 0.056 0.000 2.485 86 N HA 0.292 5.031 4.740 -0.000 0.000 0.243 86 N C 0.512 176.039 175.510 0.029 0.000 0.987 86 N CA -0.226 52.865 53.050 0.070 0.000 0.940 86 N CB 1.625 40.160 38.487 0.080 0.000 1.122 86 N HN 0.643 nan 8.380 nan 0.000 0.509 87 V N 2.218 122.149 119.914 0.029 0.000 2.358 87 V HA -0.101 4.019 4.120 -0.000 0.000 0.246 87 V C -0.002 175.973 176.094 -0.197 0.000 1.047 87 V CA 1.498 63.754 62.300 -0.073 0.000 1.035 87 V CB -0.406 31.399 31.823 -0.029 0.000 0.658 87 V HN 0.535 nan 8.190 nan 0.000 0.452 88 Y N -0.560 119.781 120.300 0.068 0.000 2.462 88 Y HA 0.603 5.153 4.550 -0.000 0.000 0.346 88 Y C 0.012 175.989 175.900 0.129 0.000 0.976 88 Y CA -0.967 57.214 58.100 0.135 0.000 1.044 88 Y CB 1.592 40.214 38.460 0.270 0.000 1.230 88 Y HN 0.007 nan 8.280 nan 0.000 0.455 89 N N 2.258 121.131 118.700 0.289 0.000 2.751 89 N HA 0.122 4.862 4.740 -0.000 0.000 0.234 89 N C -1.968 173.662 175.510 0.199 0.000 1.403 89 N CA -0.324 52.857 53.050 0.218 0.000 0.747 89 N CB 0.459 39.032 38.487 0.143 0.000 1.326 89 N HN 0.512 nan 8.380 nan 0.000 0.532 90 E N 0.649 121.004 120.200 0.259 0.000 2.171 90 E HA 0.299 4.649 4.350 -0.000 0.000 0.271 90 E C 0.030 176.717 176.600 0.145 0.000 0.916 90 E CA -0.649 55.873 56.400 0.203 0.000 0.774 90 E CB 1.369 31.217 29.700 0.246 0.000 1.128 90 E HN 0.665 nan 8.360 nan 0.000 0.403 91 N N 0.816 119.575 118.700 0.099 0.000 2.418 91 N HA 0.076 4.816 4.740 -0.000 0.000 0.283 91 N C 0.626 176.181 175.510 0.074 0.000 1.267 91 N CA -0.595 52.509 53.050 0.090 0.000 0.975 91 N CB 0.340 38.877 38.487 0.083 0.000 1.167 91 N HN 0.378 nan 8.380 nan 0.000 0.581 92 F N -0.513 119.411 119.950 -0.044 0.000 2.126 92 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 92 F C 2.463 178.234 175.800 -0.049 0.000 1.096 92 F CA 1.839 59.791 58.000 -0.080 0.000 1.255 92 F CB -0.147 38.794 39.000 -0.098 0.000 0.997 92 F HN 0.564 nan 8.300 nan 0.000 0.479 93 Q N 0.589 120.488 119.800 0.164 0.000 2.084 93 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 93 Q C 2.095 178.097 176.000 0.005 0.000 0.978 93 Q CA 1.980 57.839 55.803 0.092 0.000 0.844 93 Q CB -0.421 28.373 28.738 0.095 0.000 0.898 93 Q HN 0.576 nan 8.270 nan 0.000 0.426 94 Q N -0.593 119.213 119.800 0.010 0.000 2.119 94 Q HA -0.069 4.271 4.340 -0.000 0.000 0.201 94 Q C 2.130 178.126 176.000 -0.006 0.000 0.972 94 Q CA 1.374 57.184 55.803 0.013 0.000 0.847 94 Q CB -0.098 28.668 28.738 0.048 0.000 0.903 94 Q HN 0.371 nan 8.270 nan 0.000 0.433 95 L N 0.593 121.771 121.223 -0.076 0.000 2.046 95 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 95 L C 2.484 179.277 176.870 -0.129 0.000 1.077 95 L CA 1.249 56.019 54.840 -0.117 0.000 0.747 95 L CB -0.396 41.451 42.059 -0.354 0.000 0.896 95 L HN 0.171 nan 8.230 nan 0.000 0.432 96 K N 0.101 120.361 120.400 -0.233 0.000 2.063 96 K HA -0.168 4.151 4.320 -0.000 0.000 0.208 96 K C 2.015 178.592 176.600 -0.038 0.000 1.048 96 K CA 1.341 57.537 56.287 -0.151 0.000 0.928 96 K CB -0.054 32.373 32.500 -0.121 0.000 0.713 96 K HN 0.028 nan 8.250 nan 0.000 0.442 97 V N 1.416 121.318 119.914 -0.020 0.000 2.287 97 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 97 V C 2.345 178.446 176.094 0.013 0.000 1.053 97 V CA 2.081 64.380 62.300 -0.002 0.000 1.027 97 V CB -0.484 31.333 31.823 -0.010 0.000 0.646 97 V HN 0.370 nan 8.190 nan 0.000 0.447 98 R N -0.695 119.817 120.500 0.021 0.000 2.096 98 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 98 R C 2.194 178.505 176.300 0.017 0.000 1.127 98 R CA 1.364 57.482 56.100 0.031 0.000 0.968 98 R CB -0.536 29.814 30.300 0.084 0.000 0.861 98 R HN 0.407 nan 8.270 nan 0.000 0.440 99 V N 1.307 121.241 119.914 0.034 0.000 2.358 99 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 99 V C 2.189 178.287 176.094 0.006 0.000 1.047 99 V CA 1.633 63.935 62.300 0.004 0.000 1.035 99 V CB -0.334 31.536 31.823 0.079 0.000 0.658 99 V HN 0.247 nan 8.190 nan 0.000 0.452 100 E N -0.467 119.746 120.200 0.022 0.000 2.110 100 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 100 E C 2.138 178.744 176.600 0.011 0.000 0.988 100 E CA 1.340 57.751 56.400 0.018 0.000 0.804 100 E CB -0.555 29.157 29.700 0.020 0.000 0.745 100 E HN 0.738 nan 8.360 nan 0.000 0.458 101 H N 0.775 119.797 119.070 -0.080 0.000 2.352 101 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 101 H C 1.781 177.037 175.328 -0.120 0.000 1.097 101 H CA 1.402 57.387 56.048 -0.106 0.000 1.311 101 H CB 0.510 30.205 29.762 -0.111 0.000 1.377 101 H HN 0.067 nan 8.280 nan 0.000 0.504 102 Q N 0.291 119.980 119.800 -0.186 0.000 2.124 102 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 102 Q C 2.453 178.386 176.000 -0.112 0.000 0.977 102 Q CA 0.707 56.380 55.803 -0.217 0.000 0.850 102 Q CB -0.152 28.412 28.738 -0.291 0.000 0.901 102 Q HN 0.394 nan 8.270 nan 0.000 0.429 103 L N 0.943 122.133 121.223 -0.055 0.000 2.509 103 L HA 0.047 4.386 4.340 -0.000 0.000 0.222 103 L C 0.796 177.623 176.870 -0.073 0.000 1.123 103 L CA 0.371 55.201 54.840 -0.017 0.000 0.856 103 L CB -0.158 41.920 42.059 0.032 0.000 0.985 103 L HN 0.050 nan 8.230 nan 0.000 0.456 104 D N 1.035 121.355 120.400 -0.134 0.000 2.450 104 D HA -0.013 4.627 4.640 -0.000 0.000 0.247 104 D C -1.439 174.735 176.300 -0.211 0.000 1.162 104 D CA -1.080 52.822 54.000 -0.164 0.000 0.879 104 D CB 1.561 42.243 40.800 -0.197 0.000 1.163 104 D HN 0.046 nan 8.370 nan 0.000 0.472 105 P HA -0.092 nan 4.420 nan 0.000 0.230 105 P C 0.410 177.507 177.300 -0.339 0.000 1.158 105 P CA 0.874 63.874 63.100 -0.167 0.000 0.769 105 P CB 0.318 31.971 31.700 -0.079 0.000 0.807 106 Q N -0.622 118.842 119.800 -0.560 0.000 2.204 106 Q HA 0.088 4.428 4.340 -0.000 0.000 0.209 106 Q C 0.378 175.487 176.000 -1.486 0.000 0.861 106 Q CA -0.307 54.694 55.803 -1.338 0.000 0.971 106 Q CB -0.179 28.008 28.738 -0.919 0.000 1.095 106 Q HN 0.065 nan 8.270 nan 0.000 0.486 107 N N 0.351 118.566 118.700 -0.808 0.000 2.605 107 N HA -0.030 4.709 4.740 -0.000 0.000 0.258 107 N C -0.147 175.115 175.510 -0.413 0.000 1.156 107 N CA -0.031 52.649 53.050 -0.617 0.000 1.008 107 N CB 0.033 38.215 38.487 -0.509 0.000 1.354 107 N HN 0.280 nan 8.380 nan 0.000 0.509 108 W N 1.947 123.219 121.300 -0.046 0.000 2.392 108 W HA 0.051 4.711 4.660 -0.000 0.000 0.279 108 W C 2.174 178.674 176.519 -0.033 0.000 1.225 108 W CA 0.192 57.518 57.345 -0.030 0.000 1.233 108 W CB -0.123 29.326 29.460 -0.018 0.000 1.122 108 W HN 0.525 nan 8.180 nan 0.000 0.561 109 G N 0.516 109.385 108.800 0.115 0.000 2.509 109 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 109 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 109 G C 1.214 176.128 174.900 0.022 0.000 1.124 109 G CA 0.759 45.894 45.100 0.058 0.000 0.776 109 G HN 0.133 nan 8.290 nan 0.000 0.547 110 N N -0.139 118.561 118.700 0.000 0.000 2.268 110 N HA 0.127 4.867 4.740 -0.000 0.000 0.204 110 N C -0.174 175.353 175.510 0.030 0.000 1.124 110 N CA 0.078 53.131 53.050 0.006 0.000 0.838 110 N CB 0.748 39.220 38.487 -0.026 0.000 0.994 110 N HN 0.140 nan 8.380 nan 0.000 0.489 111 S N 1.434 117.168 115.700 0.056 0.000 2.605 111 S HA 0.475 4.945 4.470 -0.000 0.000 0.308 111 S C -2.641 171.991 174.600 0.053 0.000 1.113 111 S CA -1.329 56.909 58.200 0.063 0.000 1.049 111 S CB 1.073 64.333 63.200 0.100 0.000 1.001 111 S HN -0.034 nan 8.310 nan 0.000 0.480 112 P HA 0.181 nan 4.420 nan 0.000 0.272 112 P C -0.684 176.628 177.300 0.020 0.000 1.230 112 P CA -0.541 62.573 63.100 0.024 0.000 0.788 112 P CB 0.427 32.135 31.700 0.013 0.000 0.949 113 K N 1.546 121.961 120.400 0.025 0.000 2.511 113 K HA 0.022 4.342 4.320 -0.000 0.000 0.280 113 K C -0.033 176.578 176.600 0.017 0.000 1.008 113 K CA -0.407 55.900 56.287 0.033 0.000 1.050 113 K CB 0.007 32.531 32.500 0.038 0.000 0.889 113 K HN 0.200 nan 8.250 nan 0.000 0.484 114 L N 3.788 125.026 121.223 0.024 0.000 2.476 114 L HA 0.147 4.487 4.340 -0.000 0.000 0.264 114 L C 0.592 177.432 176.870 -0.050 0.000 1.224 114 L CA 0.682 55.487 54.840 -0.058 0.000 0.821 114 L CB 0.283 42.299 42.059 -0.072 0.000 1.101 114 L HN 0.604 nan 8.230 nan 0.000 0.488 115 R N 1.634 122.024 120.500 -0.183 0.000 2.476 115 R HA 0.469 4.809 4.340 -0.000 0.000 0.305 115 R C -1.388 174.785 176.300 -0.212 0.000 0.965 115 R CA -0.422 55.630 56.100 -0.079 0.000 0.867 115 R CB 1.156 31.449 30.300 -0.012 0.000 1.176 115 R HN 0.279 nan 8.270 nan 0.000 0.447 116 F N 0.418 120.396 119.950 0.047 0.000 2.480 116 F HA 0.501 5.028 4.527 -0.000 0.000 0.329 116 F C 0.414 176.236 175.800 0.037 0.000 1.091 116 F CA -0.410 57.624 58.000 0.056 0.000 0.972 116 F CB 2.400 41.408 39.000 0.012 0.000 1.150 116 F HN 0.187 nan 8.300 nan 0.000 0.467 117 T N 2.930 117.631 114.554 0.244 0.000 3.011 117 T HA 0.480 4.830 4.350 -0.000 0.000 0.303 117 T C -0.551 174.087 174.700 -0.102 0.000 0.997 117 T CA -0.861 61.236 62.100 -0.006 0.000 1.007 117 T CB 1.247 70.098 68.868 -0.029 0.000 1.017 117 T HN 0.436 nan 8.240 nan 0.000 0.443 118 R N 1.688 122.012 120.500 -0.293 0.000 2.589 118 R HA 0.682 5.022 4.340 -0.000 0.000 0.293 118 R C -1.265 174.752 176.300 -0.471 0.000 0.963 118 R CA -0.755 55.235 56.100 -0.184 0.000 0.905 118 R CB 1.343 31.622 30.300 -0.036 0.000 1.144 118 R HN 0.464 nan 8.270 nan 0.000 0.459 119 F N 3.533 123.516 119.950 0.054 0.000 2.445 119 F HA 0.420 4.947 4.527 -0.000 0.000 0.348 119 F C -0.215 175.614 175.800 0.050 0.000 1.125 119 F CA -0.893 57.130 58.000 0.039 0.000 0.983 119 F CB 1.107 40.125 39.000 0.029 0.000 1.198 119 F HN 0.100 nan 8.300 nan 0.000 0.436 120 I N 3.139 123.805 120.570 0.160 0.000 2.354 120 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 120 I C 0.283 176.463 176.117 0.106 0.000 0.989 120 I CA -0.325 61.049 61.300 0.122 0.000 1.188 120 I CB 1.367 39.418 38.000 0.085 0.000 1.342 120 I HN 0.689 nan 8.210 nan 0.000 0.457 121 T N 1.616 116.228 114.554 0.096 0.000 2.778 121 T HA 0.473 4.823 4.350 -0.000 0.000 0.293 121 T C -0.068 174.658 174.700 0.043 0.000 1.144 121 T CA -0.701 61.441 62.100 0.069 0.000 1.010 121 T CB 1.404 70.318 68.868 0.077 0.000 1.325 121 T HN 0.445 nan 8.240 nan 0.000 0.515 122 N N -0.711 118.002 118.700 0.022 0.000 2.740 122 N HA -0.111 4.629 4.740 -0.000 0.000 0.248 122 N C -0.368 175.120 175.510 -0.036 0.000 1.062 122 N CA 0.716 53.763 53.050 -0.005 0.000 0.704 122 N CB -1.786 36.704 38.487 0.005 0.000 0.968 122 N HN 0.675 nan 8.380 nan 0.000 0.547 123 V N 0.411 120.306 119.914 -0.031 0.000 2.572 123 V HA 0.116 4.236 4.120 -0.000 0.000 0.291 123 V C 0.718 176.749 176.094 -0.106 0.000 1.039 123 V CA 0.336 62.603 62.300 -0.055 0.000 1.055 123 V CB 1.220 33.023 31.823 -0.033 0.000 0.969 123 V HN 0.223 nan 8.190 nan 0.000 0.482 124 Q N 2.773 122.451 119.800 -0.204 0.000 2.372 124 Q HA 0.813 5.153 4.340 -0.000 0.000 0.273 124 Q C -0.830 175.080 176.000 -0.150 0.000 1.078 124 Q CA -0.712 54.903 55.803 -0.313 0.000 0.806 124 Q CB 2.725 30.944 28.738 -0.865 0.000 1.332 124 Q HN 0.856 nan 8.270 nan 0.000 0.435 125 A N 1.005 123.888 122.820 0.105 0.000 2.422 125 A HA 0.933 5.253 4.320 -0.000 0.000 0.302 125 A C -1.600 176.208 177.584 0.374 0.000 1.041 125 A CA -0.406 51.795 52.037 0.272 0.000 0.708 125 A CB 1.744 20.789 19.000 0.075 0.000 1.257 125 A HN 0.691 nan 8.150 nan 0.000 0.414 126 A N 2.648 125.693 122.820 0.374 0.000 2.517 126 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 126 A C -0.625 177.057 177.584 0.164 0.000 1.050 126 A CA -0.585 51.558 52.037 0.177 0.000 0.694 126 A CB 0.963 19.960 19.000 -0.004 0.000 1.277 126 A HN 0.757 nan 8.150 nan 0.000 0.400 127 M N 1.599 121.262 119.600 0.106 0.000 2.238 127 M HA 0.142 4.622 4.480 -0.000 0.000 0.347 127 M C 0.169 176.562 176.300 0.154 0.000 1.173 127 M CA -0.104 55.264 55.300 0.113 0.000 1.147 127 M CB 0.035 32.670 32.600 0.059 0.000 1.547 127 M HN 0.908 nan 8.290 nan 0.000 0.455 128 D N 0.915 121.443 120.400 0.213 0.000 2.443 128 D HA 0.067 4.707 4.640 -0.000 0.000 0.239 128 D C 1.011 177.363 176.300 0.086 0.000 1.136 128 D CA -0.044 54.089 54.000 0.222 0.000 0.879 128 D CB 1.094 42.012 40.800 0.197 0.000 1.195 128 D HN 0.348 nan 8.370 nan 0.000 0.443 129 V N 3.349 123.290 119.914 0.046 0.000 2.358 129 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 129 V C 1.586 177.693 176.094 0.021 0.000 1.047 129 V CA 1.629 63.938 62.300 0.016 0.000 1.035 129 V CB -0.483 31.335 31.823 -0.008 0.000 0.658 129 V HN 0.589 nan 8.190 nan 0.000 0.452 130 N N -0.875 117.843 118.700 0.031 0.000 2.436 130 N HA 0.014 4.754 4.740 -0.000 0.000 0.178 130 N C 0.729 176.252 175.510 0.022 0.000 1.026 130 N CA 0.523 53.586 53.050 0.022 0.000 0.880 130 N CB -0.022 38.478 38.487 0.021 0.000 1.061 130 N HN 0.357 nan 8.380 nan 0.000 0.434 131 D N 1.437 121.856 120.400 0.031 0.000 2.485 131 D HA 0.145 4.785 4.640 -0.000 0.000 0.221 131 D C 0.482 176.795 176.300 0.022 0.000 1.112 131 D CA -0.129 53.883 54.000 0.020 0.000 0.911 131 D CB 0.510 41.318 40.800 0.012 0.000 1.019 131 D HN -0.112 nan 8.370 nan 0.000 0.516 132 K N 1.644 122.055 120.400 0.018 0.000 2.519 132 K HA -0.094 4.225 4.320 -0.000 0.000 0.196 132 K C 0.550 177.160 176.600 0.016 0.000 1.041 132 K CA 0.802 57.100 56.287 0.019 0.000 0.954 132 K CB 0.411 32.918 32.500 0.013 0.000 0.774 132 K HN 0.559 nan 8.250 nan 0.000 0.480 133 E N 0.145 120.351 120.200 0.010 0.000 2.498 133 E HA 0.017 4.366 4.350 -0.000 0.000 0.203 133 E C -0.453 176.151 176.600 0.007 0.000 1.013 133 E CA -0.196 56.209 56.400 0.008 0.000 0.927 133 E CB 0.417 30.118 29.700 0.002 0.000 1.012 133 E HN -0.030 nan 8.360 nan 0.000 0.482 134 L N 2.059 123.281 121.223 -0.002 0.000 2.264 134 L HA 0.312 4.651 4.340 -0.000 0.000 0.289 134 L C -1.010 175.838 176.870 -0.037 0.000 1.044 134 L CA -0.822 53.996 54.840 -0.038 0.000 0.807 134 L CB 1.057 43.065 42.059 -0.085 0.000 1.192 134 L HN -0.058 nan 8.230 nan 0.000 0.425 135 L N 5.568 126.789 121.223 -0.004 0.000 2.287 135 L HA 0.424 4.763 4.340 -0.000 0.000 0.287 135 L C -0.601 176.302 176.870 0.056 0.000 1.022 135 L CA -0.030 54.843 54.840 0.055 0.000 0.814 135 L CB 0.615 42.723 42.059 0.082 0.000 1.217 135 L HN 0.523 nan 8.230 nan 0.000 0.420 136 H N 6.871 126.036 119.070 0.158 0.000 2.668 136 H HA 0.398 4.954 4.556 -0.000 0.000 0.303 136 H C -0.628 174.900 175.328 0.333 0.000 1.074 136 H CA 0.000 56.182 56.048 0.222 0.000 1.406 136 H CB 1.056 30.879 29.762 0.101 0.000 1.442 136 H HN 0.536 nan 8.280 nan 0.000 0.482 137 I N 3.452 124.288 120.570 0.444 0.000 2.436 137 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 137 I C 0.203 176.514 176.117 0.322 0.000 1.010 137 I CA -0.589 60.903 61.300 0.319 0.000 1.098 137 I CB 2.302 40.372 38.000 0.116 0.000 1.266 137 I HN 0.306 nan 8.210 nan 0.000 0.434 138 R N 4.482 125.075 120.500 0.154 0.000 2.514 138 R HA 0.748 5.088 4.340 -0.000 0.000 0.301 138 R C -0.957 175.347 176.300 0.006 0.000 0.962 138 R CA -0.216 55.930 56.100 0.076 0.000 0.882 138 R CB 1.772 32.022 30.300 -0.083 0.000 1.143 138 R HN 0.872 nan 8.270 nan 0.000 0.452 139 S N 2.445 118.188 115.700 0.071 0.000 2.565 139 S HA 0.491 4.961 4.470 -0.000 0.000 0.269 139 S C -1.478 173.174 174.600 0.087 0.000 1.153 139 S CA -1.200 57.036 58.200 0.060 0.000 0.835 139 S CB 1.685 64.933 63.200 0.079 0.000 1.122 139 S HN 0.598 nan 8.310 nan 0.000 0.462 140 N N 0.032 118.782 118.700 0.083 0.000 2.370 140 N HA 0.709 5.449 4.740 -0.000 0.000 0.303 140 N C -1.472 174.114 175.510 0.127 0.000 1.103 140 N CA -0.604 52.507 53.050 0.103 0.000 0.848 140 N CB 1.864 40.406 38.487 0.093 0.000 1.235 140 N HN 0.641 nan 8.380 nan 0.000 0.496 141 V N 2.310 122.313 119.914 0.147 0.000 2.656 141 V HA 0.554 4.673 4.120 -0.000 0.000 0.307 141 V C -0.941 175.257 176.094 0.173 0.000 1.051 141 V CA -0.735 61.666 62.300 0.168 0.000 0.893 141 V CB 1.307 33.229 31.823 0.164 0.000 0.999 141 V HN 0.535 nan 8.190 nan 0.000 0.426 142 I N 7.130 127.814 120.570 0.190 0.000 2.354 142 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 142 I C -0.585 175.696 176.117 0.273 0.000 0.989 142 I CA -0.470 60.889 61.300 0.099 0.000 1.188 142 I CB 1.670 39.677 38.000 0.011 0.000 1.342 142 I HN 0.458 nan 8.210 nan 0.000 0.457 143 L N 6.880 128.243 121.223 0.233 0.000 2.343 143 L HA 0.448 4.788 4.340 -0.000 0.000 0.278 143 L C -0.825 176.294 176.870 0.415 0.000 0.996 143 L CA -0.490 54.554 54.840 0.340 0.000 0.831 143 L CB 1.234 43.467 42.059 0.289 0.000 1.232 143 L HN 0.615 nan 8.230 nan 0.000 0.413 144 H N 6.163 125.413 119.070 0.300 0.000 2.504 144 H HA 0.394 4.949 4.556 -0.000 0.000 0.322 144 H C -1.405 174.006 175.328 0.138 0.000 1.055 144 H CA -0.668 55.510 56.048 0.216 0.000 1.231 144 H CB 1.367 31.278 29.762 0.248 0.000 1.417 144 H HN 0.661 nan 8.280 nan 0.000 0.472 145 R N 3.923 124.276 120.500 -0.245 0.000 2.439 145 R HA 0.609 4.949 4.340 -0.000 0.000 0.310 145 R C -1.758 174.254 176.300 -0.478 0.000 0.955 145 R CA -0.719 55.138 56.100 -0.405 0.000 0.853 145 R CB 1.112 31.261 30.300 -0.251 0.000 1.171 145 R HN 0.643 nan 8.270 nan 0.000 0.449 146 A N 5.141 127.712 122.820 -0.414 0.000 2.355 146 A HA 0.715 5.035 4.320 -0.000 0.000 0.317 146 A C -1.010 176.456 177.584 -0.196 0.000 1.094 146 A CA -0.879 51.002 52.037 -0.259 0.000 0.764 146 A CB 1.100 20.039 19.000 -0.102 0.000 1.230 146 A HN 0.943 nan 8.150 nan 0.000 0.448 147 R N 1.550 121.962 120.500 -0.147 0.000 2.710 147 R HA 0.670 5.010 4.340 -0.000 0.000 0.270 147 R C -0.662 175.589 176.300 -0.081 0.000 1.021 147 R CA -0.950 55.083 56.100 -0.113 0.000 0.889 147 R CB 0.832 31.055 30.300 -0.129 0.000 1.243 147 R HN 0.653 nan 8.270 nan 0.000 0.464 148 R N 0.550 121.017 120.500 -0.056 0.000 3.416 148 R HA -0.260 4.080 4.340 -0.000 0.000 0.263 148 R C 0.717 176.997 176.300 -0.034 0.000 1.053 148 R CA 1.106 57.181 56.100 -0.042 0.000 0.705 148 R CB -1.963 28.305 30.300 -0.052 0.000 1.124 148 R HN 1.287 nan 8.270 nan 0.000 0.444 149 G N 0.616 109.400 108.800 -0.026 0.000 3.329 149 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.220 149 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.220 149 G C 0.350 175.243 174.900 -0.011 0.000 1.358 149 G CA 0.622 45.714 45.100 -0.014 0.000 0.856 149 G HN 0.610 nan 8.290 nan 0.000 0.551 150 N N 0.515 119.204 118.700 -0.017 0.000 2.240 150 N HA 0.245 4.985 4.740 -0.000 0.000 0.240 150 N C 0.154 175.655 175.510 -0.015 0.000 1.277 150 N CA 0.569 53.614 53.050 -0.009 0.000 0.873 150 N CB 0.282 38.769 38.487 0.000 0.000 1.222 150 N HN 0.705 nan 8.380 nan 0.000 0.507 151 Q N 1.006 120.778 119.800 -0.045 0.000 2.303 151 Q HA 0.523 4.863 4.340 -0.000 0.000 0.257 151 Q C -1.420 174.532 176.000 -0.080 0.000 0.941 151 Q CA -0.497 55.268 55.803 -0.065 0.000 0.931 151 Q CB 1.133 29.783 28.738 -0.148 0.000 1.215 151 Q HN 0.051 nan 8.270 nan 0.000 0.437 152 V N 4.532 124.412 119.914 -0.057 0.000 2.569 152 V HA 0.387 4.507 4.120 -0.000 0.000 0.301 152 V C -1.103 174.923 176.094 -0.112 0.000 1.044 152 V CA -0.862 61.362 62.300 -0.126 0.000 0.874 152 V CB 2.090 33.881 31.823 -0.054 0.000 1.002 152 V HN 0.805 nan 8.190 nan 0.000 0.424 153 D N 3.279 123.565 120.400 -0.190 0.000 2.649 153 D HA 0.604 5.244 4.640 -0.000 0.000 0.249 153 D C -0.983 175.141 176.300 -0.293 0.000 1.112 153 D CA -0.205 53.660 54.000 -0.225 0.000 0.850 153 D CB 2.894 43.594 40.800 -0.167 0.000 1.399 153 D HN 0.276 nan 8.370 nan 0.000 0.503 154 V N 2.621 122.331 119.914 -0.341 0.000 2.487 154 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 154 V C -0.609 175.259 176.094 -0.376 0.000 1.028 154 V CA -0.759 61.406 62.300 -0.226 0.000 0.860 154 V CB 1.030 32.797 31.823 -0.093 0.000 0.991 154 V HN 0.324 nan 8.190 nan 0.000 0.427 155 F N 3.647 123.551 119.950 -0.076 0.000 2.458 155 F HA 0.750 5.277 4.527 -0.000 0.000 0.330 155 F C -0.512 175.202 175.800 -0.143 0.000 1.082 155 F CA -0.824 57.242 58.000 0.109 0.000 0.995 155 F CB 1.606 40.739 39.000 0.222 0.000 1.170 155 F HN 0.341 nan 8.300 nan 0.000 0.478 156 Y N 1.017 121.528 120.300 0.351 0.000 2.386 156 Y HA 0.736 5.285 4.550 -0.000 0.000 0.334 156 Y C -0.238 175.662 175.900 0.000 0.000 1.002 156 Y CA -1.121 57.061 58.100 0.137 0.000 1.068 156 Y CB 1.989 40.465 38.460 0.028 0.000 1.203 156 Y HN 0.793 nan 8.280 nan 0.000 0.443 157 A N 1.500 124.426 122.820 0.175 0.000 2.605 157 A HA 0.891 5.211 4.320 -0.000 0.000 0.294 157 A C -1.729 175.908 177.584 0.088 0.000 1.062 157 A CA -0.511 51.569 52.037 0.071 0.000 0.682 157 A CB 0.791 19.883 19.000 0.155 0.000 1.278 157 A HN 0.972 nan 8.150 nan 0.000 0.410 158 A N 1.116 123.967 122.820 0.053 0.000 2.292 158 A HA 0.762 5.082 4.320 -0.000 0.000 0.319 158 A C -0.062 177.568 177.584 0.077 0.000 1.206 158 A CA -0.564 51.518 52.037 0.075 0.000 0.835 158 A CB 0.482 19.528 19.000 0.076 0.000 1.164 158 A HN 0.730 nan 8.150 nan 0.000 0.505 159 R N 2.319 122.885 120.500 0.110 0.000 2.343 159 R HA 0.389 4.729 4.340 -0.000 0.000 0.320 159 R C -1.153 175.267 176.300 0.199 0.000 0.956 159 R CA -0.339 55.838 56.100 0.128 0.000 0.836 159 R CB 1.925 32.309 30.300 0.140 0.000 1.151 159 R HN 0.745 nan 8.270 nan 0.000 0.450 160 E N 2.809 123.162 120.200 0.255 0.000 2.055 160 E HA 0.144 4.494 4.350 -0.000 0.000 0.274 160 E C -0.913 175.880 176.600 0.320 0.000 0.949 160 E CA -0.469 56.138 56.400 0.344 0.000 0.775 160 E CB 1.077 31.051 29.700 0.457 0.000 1.097 160 E HN 0.348 nan 8.360 nan 0.000 0.404 161 D N 2.426 123.028 120.400 0.337 0.000 2.269 161 D HA 0.344 4.983 4.640 -0.000 0.000 0.244 161 D C -0.383 176.097 176.300 0.300 0.000 0.992 161 D CA -0.542 53.643 54.000 0.308 0.000 0.894 161 D CB 1.507 42.615 40.800 0.513 0.000 1.248 161 D HN 0.104 nan 8.370 nan 0.000 0.468 162 K N 0.795 121.277 120.400 0.137 0.000 2.376 162 K HA 0.473 4.793 4.320 -0.000 0.000 0.257 162 K C -1.117 175.498 176.600 0.024 0.000 0.939 162 K CA -0.761 55.556 56.287 0.049 0.000 0.809 162 K CB 1.854 34.303 32.500 -0.085 0.000 1.121 162 K HN 0.286 nan 8.250 nan 0.000 0.425 163 W N 1.997 123.261 121.300 -0.059 0.000 2.761 163 W HA 0.502 5.162 4.660 -0.000 0.000 0.340 163 W C -0.328 176.152 176.519 -0.064 0.000 1.072 163 W CA -0.572 56.745 57.345 -0.047 0.000 1.215 163 W CB 1.712 31.159 29.460 -0.023 0.000 1.420 163 W HN 0.329 nan 8.180 nan 0.000 0.519 164 K N 1.980 122.467 120.400 0.145 0.000 2.498 164 K HA 0.482 4.802 4.320 -0.000 0.000 0.254 164 K C -0.394 176.235 176.600 0.048 0.000 0.933 164 K CA -0.910 55.414 56.287 0.061 0.000 0.806 164 K CB 1.536 34.035 32.500 -0.001 0.000 1.301 164 K HN 0.493 nan 8.250 nan 0.000 0.432 165 R N 1.580 122.098 120.500 0.030 0.000 2.449 165 R HA 0.131 4.470 4.340 -0.000 0.000 0.296 165 R C 0.278 176.571 176.300 -0.012 0.000 1.047 165 R CA 0.442 56.549 56.100 0.012 0.000 1.018 165 R CB 0.957 31.261 30.300 0.006 0.000 0.962 165 R HN 0.825 nan 8.270 nan 0.000 0.428 166 G N 1.794 110.579 108.800 -0.025 0.000 3.286 166 G HA2 0.110 4.070 3.960 -0.000 0.000 0.166 166 G HA3 0.110 4.070 3.960 -0.000 0.000 0.166 166 G C -0.835 174.040 174.900 -0.041 0.000 1.155 166 G CA -0.440 44.632 45.100 -0.046 0.000 0.871 166 G HN 0.427 nan 8.290 nan 0.000 0.637 167 E N 0.119 120.287 120.200 -0.052 0.000 2.480 167 E HA 0.397 4.746 4.350 -0.000 0.000 0.258 167 E C 1.087 177.674 176.600 -0.021 0.000 0.984 167 E CA 1.486 57.862 56.400 -0.040 0.000 0.930 167 E CB 0.458 30.129 29.700 -0.048 0.000 0.936 167 E HN 1.196 nan 8.360 nan 0.000 0.466 168 G N 2.881 111.673 108.800 -0.013 0.000 2.155 168 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 168 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 168 G C 0.958 175.859 174.900 0.001 0.000 0.983 168 G CA 0.516 45.615 45.100 -0.001 0.000 0.676 168 G HN 1.412 nan 8.290 nan 0.000 0.528 169 G N -2.519 106.277 108.800 -0.006 0.000 2.155 169 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.257 169 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.257 169 G C 0.472 175.371 174.900 -0.002 0.000 0.983 169 G CA 0.658 45.756 45.100 -0.003 0.000 0.676 169 G HN 1.698 nan 8.290 nan 0.000 0.528 170 V N 1.801 121.710 119.914 -0.009 0.000 2.508 170 V HA 0.282 4.401 4.120 -0.000 0.000 0.281 170 V C 1.328 177.410 176.094 -0.020 0.000 1.041 170 V CA -0.464 61.820 62.300 -0.026 0.000 1.016 170 V CB 1.067 32.852 31.823 -0.064 0.000 0.984 170 V HN 0.360 nan 8.190 nan 0.000 0.478 171 R N 4.663 125.170 120.500 0.012 0.000 2.401 171 R HA 0.343 4.682 4.340 -0.000 0.000 0.299 171 R C -0.320 176.119 176.300 0.232 0.000 1.064 171 R CA -0.019 56.150 56.100 0.114 0.000 1.000 171 R CB 0.534 30.904 30.300 0.116 0.000 0.973 171 R HN 0.654 nan 8.270 nan 0.000 0.438 172 K N 2.262 122.781 120.400 0.198 0.000 2.435 172 K HA 0.269 4.588 4.320 -0.000 0.000 0.251 172 K C -0.802 175.617 176.600 -0.302 0.000 0.954 172 K CA -1.224 55.060 56.287 -0.004 0.000 0.820 172 K CB 2.029 34.449 32.500 -0.134 0.000 1.292 172 K HN 0.162 nan 8.250 nan 0.000 0.436 173 L N 3.153 123.789 121.223 -0.977 0.000 2.477 173 L HA -0.015 4.325 4.340 -0.000 0.000 0.272 173 L C 0.672 177.208 176.870 -0.556 0.000 1.157 173 L CA 0.480 54.572 54.840 -1.247 0.000 0.889 173 L CB 0.774 42.078 42.059 -1.258 0.000 1.158 173 L HN 0.620 nan 8.230 nan 0.000 0.473 174 V N 1.544 121.223 119.914 -0.392 0.000 3.621 174 V HA 0.339 4.459 4.120 -0.000 0.000 0.263 174 V C 0.362 176.377 176.094 -0.131 0.000 1.272 174 V CA 0.186 62.367 62.300 -0.198 0.000 1.080 174 V CB -0.318 31.429 31.823 -0.127 0.000 0.816 174 V HN 0.857 nan 8.190 nan 0.000 0.451 175 Q N 0.802 120.516 119.800 -0.145 0.000 2.327 175 Q HA 0.513 4.853 4.340 -0.000 0.000 0.265 175 Q C -1.270 174.708 176.000 -0.037 0.000 0.993 175 Q CA -0.583 55.192 55.803 -0.046 0.000 0.885 175 Q CB 2.655 31.396 28.738 0.006 0.000 1.379 175 Q HN 0.561 nan 8.270 nan 0.000 0.408 176 R N 3.482 123.971 120.500 -0.018 0.000 2.534 176 R HA 0.587 4.927 4.340 -0.000 0.000 0.301 176 R C -2.013 174.307 176.300 0.032 0.000 0.961 176 R CA -0.358 55.727 56.100 -0.025 0.000 0.871 176 R CB 1.182 31.378 30.300 -0.174 0.000 1.170 176 R HN 0.530 nan 8.270 nan 0.000 0.446 177 F N 5.092 125.020 119.950 -0.036 0.000 2.518 177 F HA 0.541 5.068 4.527 -0.000 0.000 0.323 177 F C -1.652 174.160 175.800 0.020 0.000 1.129 177 F CA -0.660 57.332 58.000 -0.013 0.000 0.920 177 F CB 1.694 40.719 39.000 0.042 0.000 1.160 177 F HN 0.189 nan 8.300 nan 0.000 0.440 178 V N 5.168 124.647 119.914 -0.725 0.000 2.588 178 V HA 0.289 4.409 4.120 -0.000 0.000 0.304 178 V C -1.154 174.480 176.094 -0.766 0.000 1.042 178 V CA -0.776 61.188 62.300 -0.559 0.000 0.877 178 V CB 1.774 33.491 31.823 -0.177 0.000 0.996 178 V HN 0.661 nan 8.190 nan 0.000 0.425 179 D N 3.341 123.399 120.400 -0.569 0.000 2.443 179 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 179 D C -0.663 175.604 176.300 -0.055 0.000 1.097 179 D CA -0.356 53.488 54.000 -0.260 0.000 0.865 179 D CB 0.555 41.296 40.800 -0.098 0.000 1.034 179 D HN 0.452 nan 8.370 nan 0.000 0.511 180 Y N 5.224 125.490 120.300 -0.057 0.000 2.544 180 Y HA 0.138 4.687 4.550 -0.000 0.000 0.330 180 Y C -1.123 174.804 175.900 0.045 0.000 1.136 180 Y CA -1.331 56.783 58.100 0.024 0.000 1.417 180 Y CB 1.110 39.611 38.460 0.069 0.000 1.229 180 Y HN 0.368 nan 8.280 nan 0.000 0.532 181 P HA -0.100 nan 4.420 nan 0.000 0.225 181 P C -0.775 176.473 177.300 -0.088 0.000 1.156 181 P CA 1.096 64.066 63.100 -0.218 0.000 0.787 181 P CB 0.379 31.924 31.700 -0.258 0.000 0.802 182 E N -0.028 120.164 120.200 -0.013 0.000 2.156 182 E HA 0.197 4.547 4.350 -0.000 0.000 0.279 182 E C 0.855 177.584 176.600 0.216 0.000 0.965 182 E CA -0.504 55.977 56.400 0.135 0.000 0.789 182 E CB 1.527 31.359 29.700 0.220 0.000 1.098 182 E HN -0.185 nan 8.360 nan 0.000 0.397 183 R N 3.368 123.940 120.500 0.122 0.000 2.073 183 R HA 0.053 4.393 4.340 -0.000 0.000 0.229 183 R C 0.370 176.726 176.300 0.095 0.000 1.120 183 R CA 1.220 57.384 56.100 0.106 0.000 0.967 183 R CB 0.187 30.526 30.300 0.065 0.000 0.862 183 R HN 0.524 nan 8.270 nan 0.000 0.436 184 I N 2.612 123.227 120.570 0.076 0.000 2.330 184 I HA 0.204 4.374 4.170 -0.000 0.000 0.289 184 I C -0.412 175.742 176.117 0.063 0.000 1.001 184 I CA -0.735 60.596 61.300 0.052 0.000 1.193 184 I CB 1.504 39.520 38.000 0.026 0.000 1.345 184 I HN 0.024 nan 8.210 nan 0.000 0.461 185 L N 6.722 127.979 121.223 0.057 0.000 2.416 185 L HA 0.167 4.506 4.340 -0.000 0.000 0.272 185 L C 0.750 177.619 176.870 -0.003 0.000 1.161 185 L CA -0.126 54.746 54.840 0.054 0.000 0.845 185 L CB 0.300 42.383 42.059 0.039 0.000 1.119 185 L HN 0.627 nan 8.230 nan 0.000 0.464 186 Q N 1.914 121.699 119.800 -0.025 0.000 2.182 186 Q HA 0.135 4.475 4.340 -0.000 0.000 0.270 186 Q C 0.366 176.271 176.000 -0.158 0.000 0.861 186 Q CA 0.019 55.767 55.803 -0.092 0.000 1.098 186 Q CB 0.789 29.490 28.738 -0.062 0.000 1.188 186 Q HN 0.828 nan 8.270 nan 0.000 0.464 187 T N -3.941 110.529 114.554 -0.139 0.000 3.288 187 T HA 0.181 4.531 4.350 -0.000 0.000 0.293 187 T C 0.603 175.363 174.700 0.100 0.000 1.008 187 T CA -0.315 61.714 62.100 -0.119 0.000 0.929 187 T CB -0.042 68.609 68.868 -0.361 0.000 1.152 187 T HN 0.351 nan 8.240 nan 0.000 0.517 188 H N 0.995 120.066 119.070 0.002 0.000 5.008 188 H HA -0.250 4.306 4.556 -0.000 0.000 0.076 188 H C 0.329 175.679 175.328 0.036 0.000 0.562 188 H CA 2.359 58.419 56.048 0.019 0.000 1.089 188 H CB -1.585 28.187 29.762 0.017 0.000 0.500 188 H HN 0.763 nan 8.280 nan 0.000 0.725 189 N N -0.306 118.509 118.700 0.191 0.000 3.261 189 N HA 0.331 5.071 4.740 -0.000 0.000 0.248 189 N C -0.903 174.717 175.510 0.184 0.000 1.498 189 N CA -0.544 52.580 53.050 0.123 0.000 0.884 189 N CB 0.689 39.225 38.487 0.082 0.000 1.428 189 N HN 0.110 nan 8.380 nan 0.000 0.517 190 L N 0.010 121.270 121.223 0.062 0.000 3.154 190 L HA 0.406 4.746 4.340 -0.000 0.000 0.266 190 L C -0.022 176.808 176.870 -0.067 0.000 1.300 190 L CA -0.291 54.552 54.840 0.006 0.000 1.028 190 L CB -0.012 41.998 42.059 -0.081 0.000 1.412 190 L HN 0.561 nan 8.230 nan 0.000 0.564 191 M N 2.083 121.653 119.600 -0.051 0.000 3.742 191 M HA 0.182 4.662 4.480 -0.000 0.000 0.197 191 M C -0.369 175.840 176.300 -0.152 0.000 1.417 191 M CA 0.124 55.374 55.300 -0.084 0.000 1.653 191 M CB -0.566 32.007 32.600 -0.047 0.000 1.079 191 M HN 0.078 nan 8.290 nan 0.000 0.558 192 V N -2.189 117.580 119.914 -0.242 0.000 2.925 192 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 192 V C -0.896 174.968 176.094 -0.384 0.000 1.104 192 V CA -1.060 61.041 62.300 -0.331 0.000 0.954 192 V CB 2.066 33.664 31.823 -0.375 0.000 1.022 192 V HN 0.186 nan 8.190 nan 0.000 0.427 193 F N 4.046 123.800 119.950 -0.327 0.000 2.405 193 F HA 0.586 5.112 4.527 -0.000 0.000 0.358 193 F C 0.576 176.267 175.800 -0.181 0.000 1.151 193 F CA -0.617 57.165 58.000 -0.364 0.000 1.161 193 F CB 0.314 38.907 39.000 -0.678 0.000 1.245 193 F HN 0.420 nan 8.300 nan 0.000 0.545 194 L N 0.000 121.294 121.223 0.118 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.906 54.840 0.109 0.000 0.813 194 L CB 0.000 42.109 42.059 0.084 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502