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 3nqy_1_A DATA FIRST_RESID 25 DATA SEQUENCE ANKKYLNQQP TINNMVQSNX XXXXXVSPNQ LIGLSVGNEL VVLKEFTSNN DATA SEQUENCE GEVTRRYQQT YQGIPVIGDT VSLTFNNGML KKAHGAAVYN IDEDLSDVSA DATA SEQUENCE KLTKKDAILK GSKTGIAAKS VGLKKHNEQS RLAIWVDDQN KAHLVYEVSY DATA SEQUENCE VTYGKSPSRP YLIIDANTGE VLLSYDNLQH 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.551 177.584 -0.054 0.000 1.274 25 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 25 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 26 N N 0.825 119.511 118.700 -0.024 0.000 2.504 26 N HA 0.300 5.040 4.740 -0.001 0.000 0.280 26 N C -1.474 174.055 175.510 0.033 0.000 1.052 26 N CA -0.362 52.699 53.050 0.018 0.000 0.887 26 N CB 1.890 40.409 38.487 0.054 0.000 1.323 26 N HN 0.586 nan 8.380 nan 0.000 0.509 27 K N 2.559 122.937 120.400 -0.036 0.000 2.227 27 K HA 0.251 4.570 4.320 -0.001 0.000 0.280 27 K C -0.780 175.785 176.600 -0.058 0.000 1.041 27 K CA -0.361 55.865 56.287 -0.102 0.000 0.905 27 K CB 0.697 33.096 32.500 -0.169 0.000 1.068 27 K HN 0.226 nan 8.250 nan 0.000 0.470 28 K N 3.921 124.288 120.400 -0.056 0.000 2.376 28 K HA 0.189 4.508 4.320 -0.001 0.000 0.257 28 K C -1.161 175.352 176.600 -0.146 0.000 0.939 28 K CA -0.711 55.580 56.287 0.008 0.000 0.809 28 K CB 1.366 33.992 32.500 0.209 0.000 1.121 28 K HN 0.516 nan 8.250 nan 0.000 0.425 29 Y N 3.472 123.799 120.300 0.045 0.000 2.486 29 Y HA 0.030 4.580 4.550 -0.000 0.000 0.348 29 Y C 1.823 177.737 175.900 0.024 0.000 1.000 29 Y CA -0.055 58.065 58.100 0.034 0.000 1.253 29 Y CB 0.327 38.803 38.460 0.026 0.000 1.140 29 Y HN 0.473 nan 8.280 nan 0.000 0.526 30 L N 2.008 123.299 121.223 0.114 0.000 2.129 30 L HA -0.294 4.046 4.340 -0.001 0.000 0.212 30 L C 1.853 178.722 176.870 -0.002 0.000 1.087 30 L CA 1.449 56.320 54.840 0.052 0.000 0.757 30 L CB -0.283 41.793 42.059 0.028 0.000 0.896 30 L HN 0.644 nan 8.230 nan 0.000 0.434 31 N N -0.243 118.445 118.700 -0.020 0.000 2.453 31 N HA -0.158 4.582 4.740 -0.001 0.000 0.183 31 N C 1.767 177.245 175.510 -0.053 0.000 1.041 31 N CA 0.744 53.713 53.050 -0.134 0.000 0.900 31 N CB 0.148 38.496 38.487 -0.231 0.000 0.961 31 N HN 0.371 nan 8.380 nan 0.000 0.443 32 Q N -0.960 118.847 119.800 0.012 0.000 2.408 32 Q HA 0.097 4.437 4.340 -0.001 0.000 0.205 32 Q C -0.310 175.692 176.000 0.003 0.000 0.919 32 Q CA 0.203 56.015 55.803 0.015 0.000 0.932 32 Q CB 0.448 29.217 28.738 0.051 0.000 1.058 32 Q HN 0.326 nan 8.270 nan 0.000 0.517 33 Q N 0.973 120.773 119.800 0.000 0.000 2.296 33 Q HA 0.067 4.406 4.340 -0.001 0.000 0.263 33 Q C -1.874 174.112 176.000 -0.024 0.000 1.026 33 Q CA -1.674 54.123 55.803 -0.011 0.000 0.912 33 Q CB 0.780 29.513 28.738 -0.008 0.000 1.198 33 Q HN 0.079 nan 8.270 nan 0.000 0.407 34 P HA -0.098 nan 4.420 nan 0.000 0.217 34 P C 0.973 178.256 177.300 -0.029 0.000 1.150 34 P CA 1.154 64.239 63.100 -0.026 0.000 0.832 34 P CB 0.330 32.015 31.700 -0.026 0.000 0.787 35 T N 0.152 114.684 114.554 -0.036 0.000 2.665 35 T HA -0.145 4.205 4.350 -0.001 0.000 0.268 35 T C 1.733 176.416 174.700 -0.028 0.000 1.035 35 T CA 1.337 63.415 62.100 -0.038 0.000 1.151 35 T CB -0.881 67.954 68.868 -0.056 0.000 0.862 35 T HN 0.125 nan 8.240 nan 0.000 0.438 36 I N 1.076 121.630 120.570 -0.026 0.000 2.500 36 I HA -0.073 4.097 4.170 -0.001 0.000 0.252 36 I C 2.289 178.391 176.117 -0.025 0.000 1.142 36 I CA 0.628 61.916 61.300 -0.021 0.000 1.451 36 I CB -0.437 37.551 38.000 -0.020 0.000 1.093 36 I HN 0.157 nan 8.210 nan 0.000 0.430 37 N N 1.621 120.304 118.700 -0.029 0.000 2.142 37 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 37 N C 1.524 177.022 175.510 -0.019 0.000 1.023 37 N CA 1.247 54.280 53.050 -0.028 0.000 0.852 37 N CB -0.526 37.944 38.487 -0.029 0.000 0.998 37 N HN 0.353 nan 8.380 nan 0.000 0.424 38 N N 1.092 119.782 118.700 -0.017 0.000 2.289 38 N HA -0.121 4.619 4.740 -0.001 0.000 0.184 38 N C 1.710 177.216 175.510 -0.008 0.000 1.016 38 N CA 0.494 53.537 53.050 -0.012 0.000 0.872 38 N CB -0.267 38.212 38.487 -0.014 0.000 0.973 38 N HN 0.418 nan 8.380 nan 0.000 0.433 39 M N -0.041 119.555 119.600 -0.007 0.000 2.288 39 M HA -0.005 4.475 4.480 -0.001 0.000 0.266 39 M C 1.233 177.536 176.300 0.006 0.000 1.072 39 M CA 0.972 56.272 55.300 0.001 0.000 1.132 39 M CB 0.226 32.828 32.600 0.003 0.000 1.386 39 M HN -0.157 nan 8.290 nan 0.000 0.432 40 V N 1.114 121.026 119.914 -0.003 0.000 2.453 40 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 40 V C 1.455 177.551 176.094 0.002 0.000 1.048 40 V CA 1.469 63.768 62.300 -0.002 0.000 1.049 40 V CB -0.654 31.157 31.823 -0.019 0.000 0.672 40 V HN 0.564 nan 8.190 nan 0.000 0.457 41 Q N 1.011 120.810 119.800 -0.001 0.000 2.414 41 Q HA 0.182 4.521 4.340 -0.001 0.000 0.286 41 Q C 0.069 176.071 176.000 0.004 0.000 0.941 41 Q CA 0.269 56.072 55.803 0.000 0.000 0.951 41 Q CB 0.023 28.759 28.738 -0.004 0.000 1.188 41 Q HN 0.660 nan 8.270 nan 0.000 0.418 42 S N -2.347 113.358 115.700 0.009 0.000 2.612 42 S HA 0.240 4.710 4.470 -0.001 0.000 0.167 42 S C 0.132 174.742 174.600 0.017 0.000 0.961 42 S CA -0.152 58.054 58.200 0.011 0.000 1.085 42 S CB -0.676 62.528 63.200 0.007 0.000 1.477 42 S HN 0.519 nan 8.310 nan 0.000 0.413 51 S N 4.440 120.138 115.700 -0.004 0.000 2.911 51 S HA -0.007 4.463 4.470 -0.001 0.000 0.837 51 S C -1.525 173.078 174.600 0.004 0.000 0.825 51 S CA 0.516 58.714 58.200 -0.004 0.000 1.489 51 S CB -0.101 63.098 63.200 -0.002 0.000 1.063 51 S HN 0.836 nan 8.310 nan 0.000 0.469 52 P HA -0.059 nan 4.420 nan 0.000 0.217 52 P C 1.757 179.010 177.300 -0.079 0.000 1.150 52 P CA 0.993 64.061 63.100 -0.053 0.000 0.832 52 P CB 0.026 31.603 31.700 -0.205 0.000 0.787 53 N N -0.530 118.129 118.700 -0.068 0.000 2.120 53 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 53 N C 1.700 177.211 175.510 0.002 0.000 1.024 53 N CA 1.364 54.390 53.050 -0.040 0.000 0.852 53 N CB -0.255 38.220 38.487 -0.021 0.000 1.003 53 N HN 0.295 nan 8.380 nan 0.000 0.424 54 Q N 0.345 120.150 119.800 0.008 0.000 2.016 54 Q HA -0.021 4.318 4.340 -0.001 0.000 0.200 54 Q C 2.346 178.364 176.000 0.029 0.000 0.978 54 Q CA 0.725 56.541 55.803 0.022 0.000 0.833 54 Q CB -0.245 28.504 28.738 0.017 0.000 0.895 54 Q HN 0.301 nan 8.270 nan 0.000 0.427 55 L N 0.760 122.002 121.223 0.032 0.000 2.085 55 L HA -0.261 4.078 4.340 -0.001 0.000 0.218 55 L C 2.438 179.331 176.870 0.038 0.000 1.080 55 L CA 1.666 56.533 54.840 0.045 0.000 0.776 55 L CB -0.484 41.621 42.059 0.077 0.000 0.891 55 L HN 0.426 nan 8.230 nan 0.000 0.437 56 I N -4.879 115.714 120.570 0.040 0.000 3.708 56 I HA 0.362 4.531 4.170 -0.001 0.000 0.302 56 I C 1.166 177.373 176.117 0.149 0.000 1.255 56 I CA 0.586 61.931 61.300 0.076 0.000 1.362 56 I CB 0.460 38.494 38.000 0.055 0.000 1.100 56 I HN 0.161 nan 8.210 nan 0.000 0.434 57 G N 2.414 111.286 108.800 0.121 0.000 2.288 57 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.205 57 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.205 57 G C -0.560 174.481 174.900 0.234 0.000 1.071 57 G CA -0.468 44.711 45.100 0.130 0.000 0.788 57 G HN 0.160 nan 8.290 nan 0.000 0.491 58 L N 1.886 123.206 121.223 0.163 0.000 2.326 58 L HA 0.665 5.005 4.340 -0.001 0.000 0.278 58 L C 1.537 178.464 176.870 0.094 0.000 1.092 58 L CA -0.135 54.780 54.840 0.125 0.000 0.810 58 L CB 1.136 43.192 42.059 -0.006 0.000 1.153 58 L HN 0.700 nan 8.230 nan 0.000 0.439 59 S N 2.941 118.704 115.700 0.104 0.000 2.587 59 S HA 0.220 4.690 4.470 -0.001 0.000 0.260 59 S C 0.482 175.131 174.600 0.082 0.000 1.353 59 S CA -0.652 57.598 58.200 0.084 0.000 0.995 59 S CB 0.771 64.023 63.200 0.086 0.000 0.912 59 S HN 0.468 nan 8.310 nan 0.000 0.568 60 V N 2.380 122.336 119.914 0.070 0.000 3.032 60 V HA 0.468 4.588 4.120 -0.001 0.000 0.307 60 V C 1.661 177.809 176.094 0.090 0.000 1.097 60 V CA 1.834 64.170 62.300 0.060 0.000 1.191 60 V CB 0.152 31.998 31.823 0.037 0.000 0.964 60 V HN 1.794 nan 8.190 nan 0.000 0.494 61 G N 4.197 113.028 108.800 0.051 0.000 2.317 61 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.227 61 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.227 61 G C 0.345 175.296 174.900 0.086 0.000 1.042 61 G CA 0.215 45.324 45.100 0.016 0.000 0.623 61 G HN 0.756 nan 8.290 nan 0.000 0.509 62 N N 1.855 120.649 118.700 0.157 0.000 2.530 62 N HA 0.480 5.220 4.740 -0.001 0.000 0.273 62 N C -0.164 175.378 175.510 0.052 0.000 1.173 62 N CA 0.421 53.546 53.050 0.125 0.000 0.967 62 N CB 0.983 39.512 38.487 0.070 0.000 1.109 62 N HN 0.475 nan 8.380 nan 0.000 0.453 63 E N 1.038 121.262 120.200 0.041 0.000 2.433 63 E HA 0.495 4.845 4.350 -0.001 0.000 0.273 63 E C -0.655 175.957 176.600 0.021 0.000 0.950 63 E CA -0.657 55.759 56.400 0.026 0.000 0.796 63 E CB 1.966 31.686 29.700 0.034 0.000 1.330 63 E HN 0.316 nan 8.360 nan 0.000 0.455 64 L N 1.285 122.524 121.223 0.027 0.000 2.427 64 L HA 0.362 4.702 4.340 -0.001 0.000 0.264 64 L C -0.718 176.287 176.870 0.225 0.000 0.989 64 L CA -0.833 54.046 54.840 0.066 0.000 0.865 64 L CB 1.715 43.670 42.059 -0.173 0.000 1.209 64 L HN 0.102 nan 8.230 nan 0.000 0.430 65 V N 3.650 123.688 119.914 0.207 0.000 2.498 65 V HA 0.209 4.329 4.120 -0.001 0.000 0.279 65 V C 0.463 176.664 176.094 0.179 0.000 1.048 65 V CA -0.591 61.811 62.300 0.171 0.000 0.967 65 V CB 1.924 33.806 31.823 0.098 0.000 0.988 65 V HN 0.356 nan 8.190 nan 0.000 0.473 66 V N 7.096 127.071 119.914 0.102 0.000 2.439 66 V HA 0.135 4.254 4.120 -0.001 0.000 0.271 66 V C 1.010 177.060 176.094 -0.074 0.000 1.040 66 V CA 0.193 62.444 62.300 -0.082 0.000 1.002 66 V CB 0.793 32.538 31.823 -0.130 0.000 1.000 66 V HN 0.747 nan 8.190 nan 0.000 0.477 67 L N 3.115 124.283 121.223 -0.091 0.000 2.168 67 L HA 0.261 4.601 4.340 -0.001 0.000 0.203 67 L C 0.881 177.685 176.870 -0.110 0.000 1.078 67 L CA 0.732 55.536 54.840 -0.061 0.000 0.780 67 L CB -0.034 42.013 42.059 -0.019 0.000 0.939 67 L HN 0.477 nan 8.230 nan 0.000 0.451 68 K N 0.280 120.579 120.400 -0.167 0.000 2.535 68 K HA 0.321 4.641 4.320 -0.001 0.000 0.251 68 K C -1.458 174.947 176.600 -0.325 0.000 0.942 68 K CA -0.356 55.773 56.287 -0.264 0.000 0.798 68 K CB 1.922 34.272 32.500 -0.250 0.000 1.267 68 K HN -0.050 nan 8.250 nan 0.000 0.434 69 E N 3.713 123.671 120.200 -0.403 0.000 2.199 69 E HA 0.477 4.827 4.350 -0.001 0.000 0.269 69 E C -1.263 175.076 176.600 -0.435 0.000 0.899 69 E CA -0.702 55.523 56.400 -0.291 0.000 0.772 69 E CB 0.797 30.406 29.700 -0.152 0.000 1.155 69 E HN 0.403 nan 8.360 nan 0.000 0.408 70 F N 1.701 121.650 119.950 -0.002 0.000 2.477 70 F HA 0.294 4.821 4.527 -0.000 0.000 0.335 70 F C 0.076 175.890 175.800 0.023 0.000 1.130 70 F CA -0.529 57.475 58.000 0.007 0.000 0.948 70 F CB 2.383 41.386 39.000 0.004 0.000 1.154 70 F HN 0.207 nan 8.300 nan 0.000 0.439 71 T N 3.031 117.697 114.554 0.188 0.000 2.853 71 T HA 0.329 4.679 4.350 -0.001 0.000 0.317 71 T C 0.097 174.868 174.700 0.118 0.000 1.059 71 T CA -0.414 61.763 62.100 0.128 0.000 0.954 71 T CB 0.449 69.363 68.868 0.076 0.000 0.994 71 T HN 0.489 nan 8.240 nan 0.000 0.479 72 S N 2.436 118.199 115.700 0.105 0.000 2.634 72 S HA 0.167 4.637 4.470 -0.001 0.000 0.261 72 S C 1.266 175.897 174.600 0.052 0.000 1.271 72 S CA -0.813 57.429 58.200 0.070 0.000 0.985 72 S CB 0.427 63.656 63.200 0.048 0.000 0.968 72 S HN 0.689 nan 8.310 nan 0.000 0.568 73 N N 1.368 120.090 118.700 0.036 0.000 2.370 73 N HA 0.021 4.761 4.740 -0.001 0.000 0.198 73 N C -0.016 175.510 175.510 0.026 0.000 1.156 73 N CA -0.066 53.002 53.050 0.029 0.000 0.839 73 N CB -0.037 38.463 38.487 0.022 0.000 0.989 73 N HN 0.474 nan 8.380 nan 0.000 0.468 74 N N -0.659 118.059 118.700 0.030 0.000 2.433 74 N HA 0.157 4.897 4.740 -0.001 0.000 0.270 74 N C 0.762 176.293 175.510 0.034 0.000 1.354 74 N CA -0.190 52.876 53.050 0.027 0.000 0.889 74 N CB 0.307 38.807 38.487 0.021 0.000 1.285 74 N HN 0.051 nan 8.380 nan 0.000 0.503 75 G N -0.128 108.696 108.800 0.040 0.000 2.184 75 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.264 75 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.264 75 G C -0.425 174.514 174.900 0.065 0.000 0.975 75 G CA 0.368 45.497 45.100 0.048 0.000 0.642 75 G HN 0.515 nan 8.290 nan 0.000 0.536 76 E N -0.641 119.600 120.200 0.068 0.000 2.202 76 E HA 0.613 4.962 4.350 -0.001 0.000 0.272 76 E C -0.476 176.193 176.600 0.115 0.000 0.951 76 E CA -0.836 55.617 56.400 0.089 0.000 0.813 76 E CB 2.582 32.322 29.700 0.067 0.000 1.151 76 E HN 0.105 nan 8.360 nan 0.000 0.398 77 V N 2.014 122.026 119.914 0.163 0.000 2.604 77 V HA 0.387 4.507 4.120 -0.001 0.000 0.305 77 V C -0.336 175.901 176.094 0.239 0.000 1.043 77 V CA -0.639 61.779 62.300 0.196 0.000 0.888 77 V CB 2.143 34.084 31.823 0.198 0.000 0.995 77 V HN 0.692 nan 8.190 nan 0.000 0.429 78 T N 5.057 119.748 114.554 0.229 0.000 2.824 78 T HA 0.611 4.961 4.350 -0.001 0.000 0.282 78 T C -0.442 174.387 174.700 0.214 0.000 0.993 78 T CA -0.649 61.582 62.100 0.217 0.000 0.967 78 T CB 1.241 70.222 68.868 0.189 0.000 0.960 78 T HN 0.577 nan 8.240 nan 0.000 0.441 79 R N 1.607 122.198 120.500 0.151 0.000 2.534 79 R HA 0.527 4.867 4.340 -0.001 0.000 0.301 79 R C -0.388 175.785 176.300 -0.211 0.000 0.961 79 R CA -0.917 55.114 56.100 -0.114 0.000 0.871 79 R CB 2.325 32.444 30.300 -0.302 0.000 1.170 79 R HN 0.406 nan 8.270 nan 0.000 0.446 80 R N 3.168 123.545 120.500 -0.206 0.000 2.229 80 R HA 0.262 4.601 4.340 -0.001 0.000 0.328 80 R C -1.202 174.975 176.300 -0.206 0.000 1.009 80 R CA -0.299 55.754 56.100 -0.079 0.000 0.864 80 R CB 0.589 30.922 30.300 0.054 0.000 1.085 80 R HN 0.550 nan 8.270 nan 0.000 0.453 81 Y N 1.974 122.322 120.300 0.079 0.000 2.409 81 Y HA 0.212 4.761 4.550 -0.001 0.000 0.339 81 Y C 0.055 175.983 175.900 0.047 0.000 1.033 81 Y CA -0.932 57.205 58.100 0.061 0.000 1.094 81 Y CB 1.753 40.250 38.460 0.062 0.000 1.210 81 Y HN 0.451 nan 8.280 nan 0.000 0.456 82 Q N 3.285 123.197 119.800 0.187 0.000 2.322 82 Q HA 0.140 4.480 4.340 -0.001 0.000 0.256 82 Q C -0.665 175.405 176.000 0.117 0.000 0.960 82 Q CA -0.489 55.390 55.803 0.126 0.000 0.934 82 Q CB 0.946 29.740 28.738 0.093 0.000 1.200 82 Q HN 0.676 nan 8.270 nan 0.000 0.435 83 Q N 2.721 122.567 119.800 0.078 0.000 2.313 83 Q HA 0.274 4.614 4.340 -0.001 0.000 0.266 83 Q C -0.875 175.156 176.000 0.051 0.000 0.989 83 Q CA 0.049 55.875 55.803 0.038 0.000 0.890 83 Q CB 0.585 29.308 28.738 -0.026 0.000 1.200 83 Q HN 0.777 nan 8.270 nan 0.000 0.396 84 T N 1.559 116.150 114.554 0.061 0.000 2.863 84 T HA 0.350 4.700 4.350 -0.001 0.000 0.285 84 T C -1.191 173.590 174.700 0.134 0.000 1.009 84 T CA -0.702 61.447 62.100 0.083 0.000 0.989 84 T CB 1.049 69.955 68.868 0.063 0.000 1.004 84 T HN 0.519 nan 8.240 nan 0.000 0.455 85 Y N 2.499 122.791 120.300 -0.013 0.000 2.331 85 Y HA 0.336 4.886 4.550 -0.001 0.000 0.338 85 Y C 0.812 176.707 175.900 -0.009 0.000 0.976 85 Y CA -0.944 57.145 58.100 -0.018 0.000 1.137 85 Y CB 0.838 39.284 38.460 -0.023 0.000 1.172 85 Y HN 0.970 nan 8.280 nan 0.000 0.478 86 Q N 4.613 124.200 119.800 -0.354 0.000 2.423 86 Q HA -0.267 4.073 4.340 -0.001 0.000 0.332 86 Q C 1.090 177.004 176.000 -0.144 0.000 1.355 86 Q CA 1.081 56.686 55.803 -0.330 0.000 0.947 86 Q CB -1.571 26.850 28.738 -0.528 0.000 1.189 86 Q HN 1.283 nan 8.270 nan 0.000 0.418 87 G N -0.949 107.813 108.800 -0.064 0.000 2.184 87 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.264 87 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.264 87 G C 0.044 174.947 174.900 0.005 0.000 0.975 87 G CA 0.274 45.362 45.100 -0.021 0.000 0.642 87 G HN 0.412 nan 8.290 nan 0.000 0.536 88 I N 1.298 121.879 120.570 0.018 0.000 2.389 88 I HA 0.376 4.545 4.170 -0.001 0.000 0.288 88 I C -2.275 173.889 176.117 0.077 0.000 0.999 88 I CA -3.717 57.609 61.300 0.044 0.000 1.129 88 I CB 1.476 39.498 38.000 0.036 0.000 1.288 88 I HN -0.224 nan 8.210 nan 0.000 0.444 89 P HA 0.006 nan 4.420 nan 0.000 0.258 89 P C -0.164 177.191 177.300 0.092 0.000 1.187 89 P CA 0.075 63.223 63.100 0.081 0.000 0.767 89 P CB 0.239 31.987 31.700 0.081 0.000 0.770 90 V N 6.214 126.176 119.914 0.081 0.000 2.356 90 V HA 0.109 4.228 4.120 -0.001 0.000 0.258 90 V C 0.905 177.050 176.094 0.086 0.000 1.065 90 V CA -0.262 62.078 62.300 0.068 0.000 0.935 90 V CB -0.795 31.030 31.823 0.005 0.000 1.061 90 V HN 0.407 nan 8.190 nan 0.000 0.484 91 I N 1.595 122.254 120.570 0.149 0.000 2.577 91 I HA 0.917 5.086 4.170 -0.001 0.000 0.300 91 I C 0.997 177.253 176.117 0.232 0.000 0.990 91 I CA 0.171 61.587 61.300 0.193 0.000 1.283 91 I CB 1.391 39.538 38.000 0.245 0.000 1.411 91 I HN 0.657 nan 8.210 nan 0.000 0.515 92 G N 2.190 111.118 108.800 0.214 0.000 2.227 92 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.168 92 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.168 92 G C -0.336 174.638 174.900 0.124 0.000 1.006 92 G CA 0.157 45.386 45.100 0.214 0.000 0.684 92 G HN 0.827 nan 8.290 nan 0.000 0.489 93 D N -1.286 119.168 120.400 0.090 0.000 2.827 93 D HA 0.565 5.204 4.640 -0.001 0.000 0.336 93 D C -0.362 175.977 176.300 0.064 0.000 1.374 93 D CA 0.725 54.769 54.000 0.072 0.000 0.794 93 D CB 0.931 41.743 40.800 0.021 0.000 1.364 93 D HN 0.649 nan 8.370 nan 0.000 0.464 94 T N -2.621 111.976 114.554 0.071 0.000 2.816 94 T HA 0.663 5.013 4.350 -0.001 0.000 0.299 94 T C -0.937 173.822 174.700 0.098 0.000 1.230 94 T CA -0.642 61.511 62.100 0.088 0.000 1.007 94 T CB 1.223 70.155 68.868 0.107 0.000 1.289 94 T HN 0.113 nan 8.240 nan 0.000 0.508 95 V N 1.520 121.522 119.914 0.146 0.000 2.532 95 V HA 0.749 4.868 4.120 -0.001 0.000 0.295 95 V C -0.016 176.250 176.094 0.287 0.000 1.041 95 V CA -0.505 61.899 62.300 0.173 0.000 0.926 95 V CB 1.700 33.588 31.823 0.108 0.000 0.992 95 V HN 1.098 nan 8.190 nan 0.000 0.457 96 S N 5.852 121.694 115.700 0.237 0.000 2.605 96 S HA 0.766 5.236 4.470 -0.001 0.000 0.308 96 S C -1.198 173.517 174.600 0.192 0.000 1.113 96 S CA -0.569 57.772 58.200 0.236 0.000 1.049 96 S CB 0.512 63.826 63.200 0.191 0.000 1.001 96 S HN 0.543 nan 8.310 nan 0.000 0.480 97 L N 4.025 125.371 121.223 0.206 0.000 2.385 97 L HA 0.546 4.886 4.340 -0.001 0.000 0.273 97 L C -0.479 176.260 176.870 -0.219 0.000 0.990 97 L CA -0.698 54.106 54.840 -0.061 0.000 0.821 97 L CB 2.492 44.512 42.059 -0.065 0.000 1.279 97 L HN 0.518 nan 8.230 nan 0.000 0.412 98 T N 2.566 116.909 114.554 -0.352 0.000 2.770 98 T HA 0.617 4.966 4.350 -0.001 0.000 0.283 98 T C -0.597 173.868 174.700 -0.391 0.000 0.988 98 T CA -0.282 61.685 62.100 -0.223 0.000 0.957 98 T CB 0.538 69.377 68.868 -0.047 0.000 0.930 98 T HN 0.088 nan 8.240 nan 0.000 0.443 99 F N 2.412 122.416 119.950 0.091 0.000 2.470 99 F HA 0.544 5.070 4.527 -0.000 0.000 0.329 99 F C 0.726 176.561 175.800 0.057 0.000 1.072 99 F CA -1.192 56.850 58.000 0.072 0.000 0.989 99 F CB 1.153 40.198 39.000 0.075 0.000 1.193 99 F HN 0.336 nan 8.300 nan 0.000 0.481 100 N N 2.142 120.986 118.700 0.240 0.000 2.479 100 N HA 0.146 4.886 4.740 -0.001 0.000 0.261 100 N C -0.369 175.224 175.510 0.137 0.000 0.979 100 N CA -0.373 52.768 53.050 0.152 0.000 0.930 100 N CB 0.456 39.001 38.487 0.096 0.000 1.172 100 N HN 0.638 nan 8.380 nan 0.000 0.499 101 N N 3.309 122.074 118.700 0.108 0.000 2.708 101 N HA -0.236 4.503 4.740 -0.001 0.000 0.251 101 N C 0.727 176.275 175.510 0.064 0.000 1.017 101 N CA 1.995 55.086 53.050 0.069 0.000 0.742 101 N CB -1.217 37.301 38.487 0.052 0.000 0.943 101 N HN 0.984 nan 8.380 nan 0.000 0.539 102 G N -2.386 106.461 108.800 0.079 0.000 2.195 102 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.246 102 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.246 102 G C 0.002 174.983 174.900 0.135 0.000 0.984 102 G CA 0.514 45.616 45.100 0.003 0.000 0.633 102 G HN 0.380 nan 8.290 nan 0.000 0.525 103 M N 0.585 120.323 119.600 0.229 0.000 2.180 103 M HA 0.543 5.022 4.480 -0.001 0.000 0.350 103 M C 0.220 176.707 176.300 0.313 0.000 1.125 103 M CA -1.106 54.334 55.300 0.234 0.000 1.031 103 M CB 1.342 34.019 32.600 0.127 0.000 1.623 103 M HN 0.166 nan 8.290 nan 0.000 0.451 104 L N 5.373 126.759 121.223 0.273 0.000 2.500 104 L HA 0.062 4.401 4.340 -0.001 0.000 0.272 104 L C 0.999 177.856 176.870 -0.021 0.000 1.149 104 L CA 0.854 55.716 54.840 0.036 0.000 0.897 104 L CB 0.173 42.243 42.059 0.019 0.000 1.178 104 L HN 0.556 nan 8.230 nan 0.000 0.473 105 K N 3.612 123.963 120.400 -0.081 0.000 2.262 105 K HA 0.238 4.558 4.320 -0.001 0.000 0.200 105 K C -0.077 176.481 176.600 -0.070 0.000 1.058 105 K CA 0.696 56.956 56.287 -0.045 0.000 0.974 105 K CB 0.364 32.856 32.500 -0.013 0.000 0.910 105 K HN 0.503 nan 8.250 nan 0.000 0.484 106 K N 0.125 120.459 120.400 -0.111 0.000 2.513 106 K HA 0.490 4.809 4.320 -0.001 0.000 0.251 106 K C -1.605 174.917 176.600 -0.131 0.000 0.939 106 K CA -0.381 55.849 56.287 -0.096 0.000 0.793 106 K CB 2.539 35.043 32.500 0.008 0.000 1.241 106 K HN 0.001 nan 8.250 nan 0.000 0.431 107 A N 3.548 126.249 122.820 -0.199 0.000 2.311 107 A HA 0.573 4.893 4.320 -0.001 0.000 0.306 107 A C -1.090 176.336 177.584 -0.262 0.000 1.189 107 A CA -0.554 51.389 52.037 -0.156 0.000 0.791 107 A CB 0.481 19.415 19.000 -0.110 0.000 1.172 107 A HN 0.690 nan 8.150 nan 0.000 0.481 108 H N 0.663 119.751 119.070 0.029 0.000 2.864 108 H HA 0.752 5.308 4.556 -0.001 0.000 0.354 108 H C 0.719 176.104 175.328 0.095 0.000 1.208 108 H CA 0.399 56.486 56.048 0.066 0.000 1.191 108 H CB 2.018 31.810 29.762 0.049 0.000 1.889 108 H HN 1.533 nan 8.280 nan 0.000 0.574 109 G N -0.207 108.778 108.800 0.309 0.000 2.615 109 G HA2 0.222 4.182 3.960 -0.001 0.000 0.218 109 G HA3 0.222 4.182 3.960 -0.001 0.000 0.218 109 G C -1.164 173.812 174.900 0.128 0.000 1.339 109 G CA -0.070 45.165 45.100 0.226 0.000 0.884 109 G HN 0.947 nan 8.290 nan 0.000 0.559 110 A N -1.267 121.502 122.820 -0.086 0.000 2.549 110 A HA 1.095 5.415 4.320 -0.001 0.000 0.297 110 A C -0.004 177.431 177.584 -0.249 0.000 1.061 110 A CA 0.565 52.393 52.037 -0.348 0.000 0.690 110 A CB 1.254 19.649 19.000 -1.008 0.000 1.287 110 A HN 2.652 nan 8.150 nan 0.000 0.402 111 A N 0.457 123.111 122.820 -0.277 0.000 2.384 111 A HA 0.802 5.121 4.320 -0.001 0.000 0.312 111 A C -0.956 176.322 177.584 -0.510 0.000 1.113 111 A CA -0.562 51.245 52.037 -0.383 0.000 0.779 111 A CB 1.454 20.173 19.000 -0.468 0.000 1.307 111 A HN 1.487 nan 8.150 nan 0.000 0.436 112 V N 1.609 121.209 119.914 -0.524 0.000 2.357 112 V HA 0.402 4.522 4.120 -0.001 0.000 0.284 112 V C -1.199 174.593 176.094 -0.504 0.000 1.018 112 V CA -0.351 61.695 62.300 -0.422 0.000 0.841 112 V CB 0.268 31.928 31.823 -0.271 0.000 0.991 112 V HN 0.731 nan 8.190 nan 0.000 0.437 113 Y N 3.101 123.318 120.300 -0.138 0.000 2.419 113 Y HA 0.458 5.008 4.550 -0.001 0.000 0.328 113 Y C 1.118 176.930 175.900 -0.147 0.000 1.162 113 Y CA -0.979 57.044 58.100 -0.128 0.000 1.174 113 Y CB 0.974 39.376 38.460 -0.095 0.000 1.228 113 Y HN 0.732 nan 8.280 nan 0.000 0.473 114 N N 0.463 119.170 118.700 0.011 0.000 2.754 114 N HA -0.228 4.511 4.740 -0.001 0.000 0.248 114 N C 0.565 175.982 175.510 -0.155 0.000 1.093 114 N CA 0.859 53.875 53.050 -0.057 0.000 0.699 114 N CB -1.476 36.996 38.487 -0.024 0.000 1.016 114 N HN 0.783 nan 8.380 nan 0.000 0.552 115 I N 0.589 120.979 120.570 -0.301 0.000 2.226 115 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 115 I C 2.180 178.100 176.117 -0.328 0.000 1.100 115 I CA 1.935 62.978 61.300 -0.429 0.000 1.374 115 I CB -0.194 37.291 38.000 -0.858 0.000 1.057 115 I HN 0.213 nan 8.210 nan 0.000 0.413 116 D N 0.772 121.006 120.400 -0.278 0.000 2.311 116 D HA -0.221 4.419 4.640 -0.001 0.000 0.212 116 D C 1.593 177.880 176.300 -0.022 0.000 0.972 116 D CA 1.138 55.122 54.000 -0.027 0.000 0.887 116 D CB -0.325 40.525 40.800 0.083 0.000 0.915 116 D HN 0.442 nan 8.370 nan 0.000 0.497 117 E N 0.236 120.400 120.200 -0.059 0.000 1.996 117 E HA -0.154 4.195 4.350 -0.001 0.000 0.197 117 E C 1.413 177.983 176.600 -0.050 0.000 1.002 117 E CA 1.539 57.911 56.400 -0.045 0.000 0.840 117 E CB -0.026 29.641 29.700 -0.054 0.000 0.786 117 E HN 0.232 nan 8.360 nan 0.000 0.469 118 D N -0.840 119.512 120.400 -0.080 0.000 2.312 118 D HA -0.030 4.610 4.640 -0.001 0.000 0.211 118 D C 0.222 176.472 176.300 -0.084 0.000 0.964 118 D CA 0.672 54.616 54.000 -0.093 0.000 0.877 118 D CB 0.151 40.868 40.800 -0.139 0.000 0.924 118 D HN 0.065 nan 8.370 nan 0.000 0.515 119 L N -0.096 121.092 121.223 -0.058 0.000 2.427 119 L HA 0.782 5.121 4.340 -0.001 0.000 0.264 119 L C 0.659 177.555 176.870 0.042 0.000 0.989 119 L CA -0.827 54.005 54.840 -0.015 0.000 0.865 119 L CB 0.313 42.366 42.059 -0.009 0.000 1.209 119 L HN 0.063 nan 8.230 nan 0.000 0.430 120 S N 0.603 116.323 115.700 0.033 0.000 2.600 120 S HA 0.556 5.026 4.470 -0.001 0.000 0.265 120 S C 0.665 175.298 174.600 0.054 0.000 1.325 120 S CA 0.218 58.446 58.200 0.048 0.000 1.002 120 S CB 0.070 63.286 63.200 0.027 0.000 0.921 120 S HN 1.814 nan 8.310 nan 0.000 0.554 121 D N 0.382 120.810 120.400 0.046 0.000 2.435 121 D HA 0.482 5.121 4.640 -0.001 0.000 0.230 121 D C 0.805 177.115 176.300 0.017 0.000 1.215 121 D CA 0.233 54.256 54.000 0.039 0.000 0.947 121 D CB -0.303 40.499 40.800 0.003 0.000 1.048 121 D HN 1.825 nan 8.370 nan 0.000 0.512 122 V N 1.125 121.058 119.914 0.031 0.000 1.833 122 V HA -0.199 3.920 4.120 -0.001 0.000 0.138 122 V C 0.774 176.867 176.094 -0.001 0.000 2.187 122 V CA 1.673 63.982 62.300 0.015 0.000 2.872 122 V CB -1.531 30.269 31.823 -0.038 0.000 1.324 122 V HN 0.878 nan 8.190 nan 0.000 1.110 123 S N 0.294 115.995 115.700 0.003 0.000 2.586 123 S HA 0.784 5.253 4.470 -0.001 0.000 0.274 123 S C 0.165 174.771 174.600 0.011 0.000 1.281 123 S CA 0.300 58.503 58.200 0.005 0.000 1.035 123 S CB 1.475 64.680 63.200 0.008 0.000 0.962 123 S HN 1.730 nan 8.310 nan 0.000 0.512 124 A N 4.104 126.934 122.820 0.018 0.000 2.253 124 A HA 0.430 4.750 4.320 -0.001 0.000 0.316 124 A C 0.872 178.495 177.584 0.065 0.000 1.327 124 A CA -0.598 51.458 52.037 0.032 0.000 0.917 124 A CB 0.383 19.401 19.000 0.031 0.000 1.162 124 A HN 0.982 nan 8.150 nan 0.000 0.535 125 K N 1.834 122.271 120.400 0.061 0.000 1.969 125 K HA -0.076 4.243 4.320 -0.001 0.000 0.216 125 K C 0.291 176.939 176.600 0.080 0.000 1.048 125 K CA 1.150 57.473 56.287 0.061 0.000 0.948 125 K CB -0.440 32.092 32.500 0.053 0.000 0.726 125 K HN 0.724 nan 8.250 nan 0.000 0.442 126 L N 1.617 122.905 121.223 0.108 0.000 2.461 126 L HA 0.033 4.373 4.340 -0.001 0.000 0.272 126 L C 0.606 177.570 176.870 0.156 0.000 1.197 126 L CA -0.275 54.634 54.840 0.115 0.000 0.836 126 L CB 0.459 42.592 42.059 0.123 0.000 1.105 126 L HN 0.149 nan 8.230 nan 0.000 0.477 127 T N 0.869 115.454 114.554 0.053 0.000 2.882 127 T HA 0.058 4.408 4.350 -0.001 0.000 0.287 127 T C 0.993 175.543 174.700 -0.250 0.000 1.014 127 T CA -0.480 61.613 62.100 -0.010 0.000 1.049 127 T CB 1.629 70.470 68.868 -0.045 0.000 1.001 127 T HN 0.610 nan 8.240 nan 0.000 0.525 128 K N 1.420 121.582 120.400 -0.397 0.000 1.973 128 K HA -0.084 4.235 4.320 -0.001 0.000 0.210 128 K C 2.186 178.500 176.600 -0.477 0.000 1.045 128 K CA 1.464 57.217 56.287 -0.891 0.000 0.937 128 K CB -0.161 32.002 32.500 -0.563 0.000 0.721 128 K HN 0.534 nan 8.250 nan 0.000 0.438 129 K N 0.055 120.298 120.400 -0.262 0.000 2.362 129 K HA -0.220 4.100 4.320 -0.001 0.000 0.202 129 K C 1.463 177.969 176.600 -0.157 0.000 1.045 129 K CA 2.068 58.249 56.287 -0.177 0.000 0.936 129 K CB -0.035 32.395 32.500 -0.115 0.000 0.747 129 K HN 0.189 nan 8.250 nan 0.000 0.467 130 D N -0.307 119.995 120.400 -0.163 0.000 2.324 130 D HA 0.090 4.729 4.640 -0.001 0.000 0.212 130 D C 1.678 177.916 176.300 -0.104 0.000 0.984 130 D CA 0.928 54.865 54.000 -0.106 0.000 0.885 130 D CB 0.194 40.954 40.800 -0.067 0.000 0.996 130 D HN 0.276 nan 8.370 nan 0.000 0.505 131 A N 0.584 123.308 122.820 -0.159 0.000 1.968 131 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 131 A C 2.415 179.940 177.584 -0.099 0.000 1.169 131 A CA 0.572 52.552 52.037 -0.095 0.000 0.638 131 A CB -0.591 18.382 19.000 -0.045 0.000 0.812 131 A HN 0.292 nan 8.150 nan 0.000 0.446 132 I N -0.933 119.541 120.570 -0.159 0.000 2.163 132 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 132 I C 2.427 178.497 176.117 -0.078 0.000 1.085 132 I CA 1.114 62.346 61.300 -0.113 0.000 1.347 132 I CB -0.274 37.646 38.000 -0.133 0.000 1.044 132 I HN 0.301 nan 8.210 nan 0.000 0.408 133 L N 0.740 121.914 121.223 -0.082 0.000 1.970 133 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 133 L C 2.468 179.312 176.870 -0.043 0.000 1.071 133 L CA 1.899 56.703 54.840 -0.060 0.000 0.751 133 L CB -0.670 41.353 42.059 -0.060 0.000 0.889 133 L HN 0.068 nan 8.230 nan 0.000 0.432 134 K N -0.618 119.758 120.400 -0.040 0.000 2.286 134 K HA -0.140 4.179 4.320 -0.001 0.000 0.203 134 K C 1.613 178.199 176.600 -0.023 0.000 1.045 134 K CA 1.334 57.607 56.287 -0.024 0.000 0.935 134 K CB -0.473 32.019 32.500 -0.013 0.000 0.737 134 K HN 0.542 nan 8.250 nan 0.000 0.460 135 G N -0.165 108.616 108.800 -0.032 0.000 3.126 135 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.224 135 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.224 135 G C 0.958 175.840 174.900 -0.030 0.000 1.142 135 G CA 0.210 45.290 45.100 -0.033 0.000 0.759 135 G HN 0.301 nan 8.290 nan 0.000 0.550 136 S N 0.126 115.810 115.700 -0.027 0.000 2.634 136 S HA 0.220 4.690 4.470 -0.001 0.000 0.221 136 S C 1.478 176.070 174.600 -0.013 0.000 0.952 136 S CA -0.242 57.947 58.200 -0.017 0.000 0.930 136 S CB 0.140 63.326 63.200 -0.023 0.000 0.780 136 S HN 0.100 nan 8.310 nan 0.000 0.498 137 K N 1.728 122.120 120.400 -0.015 0.000 2.379 137 K HA 0.140 4.460 4.320 -0.001 0.000 0.194 137 K C 0.781 177.377 176.600 -0.007 0.000 1.031 137 K CA 0.590 56.870 56.287 -0.011 0.000 1.037 137 K CB 0.252 32.746 32.500 -0.011 0.000 0.824 137 K HN 0.718 nan 8.250 nan 0.000 0.516 138 T N -3.496 111.053 114.554 -0.009 0.000 2.812 138 T HA 0.624 4.974 4.350 -0.001 0.000 0.294 138 T C 0.550 175.246 174.700 -0.006 0.000 1.159 138 T CA -0.245 61.852 62.100 -0.006 0.000 1.008 138 T CB 2.240 71.105 68.868 -0.007 0.000 1.289 138 T HN 0.225 nan 8.240 nan 0.000 0.514 139 G N 0.779 109.578 108.800 -0.003 0.000 2.601 139 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.261 139 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.261 139 G C 0.838 175.737 174.900 -0.001 0.000 1.289 139 G CA 0.421 45.519 45.100 -0.003 0.000 0.920 139 G HN 1.877 nan 8.290 nan 0.000 0.571 140 I N -1.884 118.682 120.570 -0.007 0.000 2.830 140 I HA 0.344 4.514 4.170 -0.001 0.000 0.263 140 I C 2.548 178.671 176.117 0.010 0.000 1.230 140 I CA 1.854 63.151 61.300 -0.004 0.000 1.480 140 I CB -0.598 37.391 38.000 -0.019 0.000 1.095 140 I HN 0.780 nan 8.210 nan 0.000 0.455 141 A N 1.737 124.562 122.820 0.007 0.000 1.969 141 A HA 0.089 4.409 4.320 -0.001 0.000 0.218 141 A C 2.590 180.202 177.584 0.047 0.000 1.169 141 A CA 1.512 53.582 52.037 0.055 0.000 0.635 141 A CB -0.742 18.276 19.000 0.029 0.000 0.810 141 A HN 0.569 nan 8.150 nan 0.000 0.445 142 A N 0.245 123.077 122.820 0.019 0.000 1.902 142 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 142 A C 2.009 179.603 177.584 0.017 0.000 1.181 142 A CA 1.699 53.743 52.037 0.011 0.000 0.623 142 A CB -0.419 18.584 19.000 0.005 0.000 0.818 142 A HN 0.525 nan 8.150 nan 0.000 0.443 143 K N 0.085 120.500 120.400 0.024 0.000 2.515 143 K HA 0.042 4.362 4.320 -0.001 0.000 0.196 143 K C 1.142 177.766 176.600 0.039 0.000 1.038 143 K CA 0.999 57.302 56.287 0.027 0.000 0.967 143 K CB 0.006 32.522 32.500 0.026 0.000 0.780 143 K HN 0.370 nan 8.250 nan 0.000 0.483 144 S N 0.449 116.183 115.700 0.057 0.000 2.539 144 S HA 0.083 4.553 4.470 -0.001 0.000 0.221 144 S C 0.250 174.853 174.600 0.005 0.000 0.987 144 S CA -0.347 57.900 58.200 0.078 0.000 0.929 144 S CB 0.599 63.937 63.200 0.231 0.000 0.832 144 S HN -0.071 nan 8.310 nan 0.000 0.492 145 V N 2.105 122.015 119.914 -0.007 0.000 2.470 145 V HA 0.498 4.617 4.120 -0.001 0.000 0.276 145 V C 1.420 177.495 176.094 -0.032 0.000 1.040 145 V CA 0.723 63.000 62.300 -0.038 0.000 1.008 145 V CB 0.098 31.903 31.823 -0.030 0.000 0.990 145 V HN 0.549 nan 8.190 nan 0.000 0.477 146 G N 3.998 112.769 108.800 -0.049 0.000 2.234 146 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.235 146 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.235 146 G C 0.121 175.003 174.900 -0.030 0.000 0.997 146 G CA -0.075 45.003 45.100 -0.036 0.000 0.623 146 G HN 0.527 nan 8.290 nan 0.000 0.514 147 L N 0.485 121.692 121.223 -0.026 0.000 2.418 147 L HA 0.494 4.834 4.340 -0.001 0.000 0.265 147 L C 0.927 177.776 176.870 -0.034 0.000 1.143 147 L CA -0.833 54.004 54.840 -0.005 0.000 0.809 147 L CB 0.881 42.957 42.059 0.028 0.000 1.124 147 L HN 0.099 nan 8.230 nan 0.000 0.456 148 K N 2.704 123.102 120.400 -0.002 0.000 2.383 148 K HA 0.113 4.432 4.320 -0.001 0.000 0.286 148 K C -0.774 175.783 176.600 -0.072 0.000 1.051 148 K CA 0.396 56.649 56.287 -0.057 0.000 0.974 148 K CB 0.279 32.775 32.500 -0.006 0.000 0.968 148 K HN 0.340 nan 8.250 nan 0.000 0.475 149 K N 3.665 123.945 120.400 -0.201 0.000 2.159 149 K HA 0.304 4.624 4.320 -0.001 0.000 0.266 149 K C -0.793 175.675 176.600 -0.220 0.000 0.975 149 K CA -0.806 55.390 56.287 -0.151 0.000 0.865 149 K CB 1.096 33.373 32.500 -0.372 0.000 1.087 149 K HN 0.632 nan 8.250 nan 0.000 0.446 150 H N 0.402 119.542 119.070 0.117 0.000 2.771 150 H HA 0.193 4.749 4.556 -0.001 0.000 0.367 150 H C -0.308 175.099 175.328 0.132 0.000 1.172 150 H CA -0.806 55.325 56.048 0.137 0.000 1.186 150 H CB 1.179 31.087 29.762 0.243 0.000 1.790 150 H HN 0.590 nan 8.280 nan 0.000 0.556 151 N N 1.457 120.302 118.700 0.241 0.000 2.689 151 N HA -0.234 4.506 4.740 -0.001 0.000 0.263 151 N C -1.178 174.419 175.510 0.145 0.000 0.987 151 N CA 0.345 53.490 53.050 0.159 0.000 0.782 151 N CB -0.879 37.695 38.487 0.144 0.000 0.903 151 N HN 0.674 nan 8.380 nan 0.000 0.547 152 E N 1.032 121.303 120.200 0.118 0.000 2.257 152 E HA 0.179 4.529 4.350 -0.001 0.000 0.278 152 E C -0.144 176.506 176.600 0.083 0.000 1.049 152 E CA 0.009 56.479 56.400 0.116 0.000 0.876 152 E CB 0.610 30.327 29.700 0.028 0.000 1.035 152 E HN 0.413 nan 8.360 nan 0.000 0.419 153 Q N 1.607 121.466 119.800 0.097 0.000 2.347 153 Q HA 0.500 4.839 4.340 -0.001 0.000 0.271 153 Q C -1.193 174.848 176.000 0.068 0.000 1.064 153 Q CA -0.726 55.121 55.803 0.072 0.000 0.800 153 Q CB 2.381 31.163 28.738 0.074 0.000 1.304 153 Q HN 0.659 nan 8.270 nan 0.000 0.438 154 S N 1.351 117.085 115.700 0.057 0.000 2.565 154 S HA 0.886 5.356 4.470 -0.001 0.000 0.269 154 S C -1.317 173.334 174.600 0.085 0.000 1.153 154 S CA -1.157 57.079 58.200 0.060 0.000 0.835 154 S CB 2.133 65.353 63.200 0.033 0.000 1.122 154 S HN 0.770 nan 8.310 nan 0.000 0.462 155 R N 0.133 120.708 120.500 0.126 0.000 2.664 155 R HA 0.630 4.970 4.340 -0.001 0.000 0.260 155 R C -1.928 174.482 176.300 0.183 0.000 1.062 155 R CA -1.068 55.119 56.100 0.145 0.000 0.902 155 R CB 0.567 30.925 30.300 0.096 0.000 1.258 155 R HN 0.590 nan 8.270 nan 0.000 0.465 156 L N 1.685 123.001 121.223 0.155 0.000 2.456 156 L HA 0.645 4.985 4.340 -0.001 0.000 0.272 156 L C -0.516 176.340 176.870 -0.023 0.000 1.189 156 L CA 1.068 55.879 54.840 -0.047 0.000 0.846 156 L CB 1.074 43.091 42.059 -0.069 0.000 1.111 156 L HN 0.985 nan 8.230 nan 0.000 0.475 157 A N 4.743 127.527 122.820 -0.061 0.000 2.536 157 A HA 0.707 5.027 4.320 -0.001 0.000 0.293 157 A C -1.535 176.081 177.584 0.053 0.000 1.119 157 A CA -0.633 51.421 52.037 0.029 0.000 0.654 157 A CB 0.553 19.598 19.000 0.075 0.000 1.291 157 A HN 0.558 nan 8.150 nan 0.000 0.439 158 I N 0.073 120.712 120.570 0.115 0.000 2.436 158 I HA 0.516 4.685 4.170 -0.001 0.000 0.289 158 I C -1.113 175.141 176.117 0.229 0.000 1.010 158 I CA -0.068 61.320 61.300 0.147 0.000 1.098 158 I CB 1.820 39.884 38.000 0.107 0.000 1.266 158 I HN 0.750 nan 8.210 nan 0.000 0.434 159 W N 6.928 128.266 121.300 0.064 0.000 2.819 159 W HA 0.722 5.381 4.660 -0.001 0.000 0.337 159 W C -1.829 174.765 176.519 0.125 0.000 1.077 159 W CA -0.646 56.746 57.345 0.079 0.000 1.226 159 W CB 1.433 30.932 29.460 0.066 0.000 1.419 159 W HN 0.077 nan 8.180 nan 0.000 0.502 160 V N 5.776 125.212 119.914 -0.796 0.000 2.459 160 V HA 0.251 4.371 4.120 -0.001 0.000 0.295 160 V C 0.024 175.272 176.094 -1.411 0.000 1.029 160 V CA -0.550 61.303 62.300 -0.744 0.000 0.874 160 V CB 1.234 32.798 31.823 -0.432 0.000 0.985 160 V HN 0.629 nan 8.190 nan 0.000 0.438 161 D N 2.129 121.997 120.400 -0.886 0.000 2.478 161 D HA 0.188 4.827 4.640 -0.001 0.000 0.269 161 D C 0.404 176.534 176.300 -0.284 0.000 1.232 161 D CA -0.512 53.088 54.000 -0.666 0.000 1.059 161 D CB 0.486 41.243 40.800 -0.073 0.000 1.104 161 D HN 0.595 nan 8.370 nan 0.000 0.566 162 D N -2.128 118.218 120.400 -0.091 0.000 2.324 162 D HA -0.030 4.610 4.640 -0.001 0.000 0.235 162 D C 0.527 176.818 176.300 -0.016 0.000 1.095 162 D CA 0.233 54.212 54.000 -0.035 0.000 0.871 162 D CB -0.273 40.541 40.800 0.023 0.000 0.906 162 D HN 0.461 nan 8.370 nan 0.000 0.522 163 Q N -0.385 119.403 119.800 -0.019 0.000 2.194 163 Q HA 0.239 4.578 4.340 -0.001 0.000 0.214 163 Q C 0.135 176.114 176.000 -0.036 0.000 0.838 163 Q CA -0.334 55.462 55.803 -0.010 0.000 0.972 163 Q CB 0.402 29.151 28.738 0.018 0.000 1.131 163 Q HN 0.098 nan 8.270 nan 0.000 0.498 164 N N 0.503 119.157 118.700 -0.077 0.000 2.948 164 N HA -0.146 4.594 4.740 -0.001 0.000 0.239 164 N C -0.500 174.948 175.510 -0.104 0.000 0.954 164 N CA 0.522 53.512 53.050 -0.100 0.000 0.941 164 N CB -0.153 38.295 38.487 -0.065 0.000 1.101 164 N HN 0.097 nan 8.380 nan 0.000 0.579 165 K N 1.886 122.238 120.400 -0.081 0.000 2.383 165 K HA 0.343 4.662 4.320 -0.001 0.000 0.286 165 K C 0.087 176.585 176.600 -0.171 0.000 1.051 165 K CA 0.309 56.526 56.287 -0.118 0.000 0.974 165 K CB 0.661 33.128 32.500 -0.055 0.000 0.968 165 K HN 0.270 nan 8.250 nan 0.000 0.475 166 A N 4.445 127.123 122.820 -0.236 0.000 2.271 166 A HA 0.517 4.836 4.320 -0.001 0.000 0.288 166 A C -0.946 176.451 177.584 -0.310 0.000 1.094 166 A CA -0.247 51.686 52.037 -0.174 0.000 0.828 166 A CB 0.329 19.237 19.000 -0.153 0.000 1.091 166 A HN 0.871 nan 8.150 nan 0.000 0.493 167 H N -1.173 117.930 119.070 0.055 0.000 2.996 167 H HA 0.482 5.038 4.556 -0.001 0.000 0.368 167 H C -1.151 174.234 175.328 0.095 0.000 1.185 167 H CA -0.566 55.547 56.048 0.108 0.000 1.160 167 H CB 1.397 31.291 29.762 0.220 0.000 1.820 167 H HN 0.600 nan 8.280 nan 0.000 0.547 168 L N 3.524 124.844 121.223 0.162 0.000 2.326 168 L HA 0.615 4.954 4.340 -0.001 0.000 0.278 168 L C -0.569 176.314 176.870 0.021 0.000 1.092 168 L CA -0.200 54.676 54.840 0.061 0.000 0.810 168 L CB 0.482 42.543 42.059 0.003 0.000 1.153 168 L HN 0.589 nan 8.230 nan 0.000 0.439 169 V N 1.808 121.671 119.914 -0.085 0.000 3.232 169 V HA 0.581 4.700 4.120 -0.001 0.000 0.303 169 V C -1.627 174.275 176.094 -0.320 0.000 1.311 169 V CA -0.959 61.268 62.300 -0.123 0.000 1.061 169 V CB 1.694 33.514 31.823 -0.005 0.000 1.085 169 V HN 0.584 nan 8.190 nan 0.000 0.447 170 Y N 0.266 120.547 120.300 -0.031 0.000 2.377 170 Y HA 0.671 5.221 4.550 -0.001 0.000 0.339 170 Y C 0.303 176.134 175.900 -0.114 0.000 1.011 170 Y CA -0.344 57.727 58.100 -0.048 0.000 1.093 170 Y CB 1.799 40.231 38.460 -0.047 0.000 1.201 170 Y HN 0.843 nan 8.280 nan 0.000 0.455 171 E N 2.999 123.227 120.200 0.047 0.000 2.134 171 E HA 0.599 4.948 4.350 -0.001 0.000 0.278 171 E C -1.694 174.859 176.600 -0.079 0.000 0.959 171 E CA -0.507 55.834 56.400 -0.099 0.000 0.783 171 E CB 0.913 30.606 29.700 -0.012 0.000 1.095 171 E HN 0.483 nan 8.360 nan 0.000 0.399 172 V N 3.024 122.815 119.914 -0.204 0.000 2.656 172 V HA 0.564 4.683 4.120 -0.001 0.000 0.307 172 V C -0.412 175.593 176.094 -0.148 0.000 1.051 172 V CA -0.728 61.512 62.300 -0.100 0.000 0.893 172 V CB 1.798 33.592 31.823 -0.048 0.000 0.999 172 V HN 0.619 nan 8.190 nan 0.000 0.426 173 S N 3.070 118.763 115.700 -0.012 0.000 2.550 173 S HA 0.938 5.408 4.470 -0.001 0.000 0.270 173 S C -1.721 172.909 174.600 0.050 0.000 1.145 173 S CA -0.472 57.677 58.200 -0.085 0.000 0.852 173 S CB 1.876 65.086 63.200 0.018 0.000 1.119 173 S HN 1.250 nan 8.310 nan 0.000 0.465 174 Y N -0.868 119.414 120.300 -0.030 0.000 2.774 174 Y HA 0.682 5.232 4.550 -0.001 0.000 0.346 174 Y C -1.960 173.914 175.900 -0.043 0.000 1.222 174 Y CA -1.293 56.795 58.100 -0.020 0.000 1.088 174 Y CB 0.310 38.755 38.460 -0.025 0.000 1.354 174 Y HN 0.394 nan 8.280 nan 0.000 0.455 175 V N 1.884 121.897 119.914 0.164 0.000 2.555 175 V HA 0.756 4.875 4.120 -0.001 0.000 0.302 175 V C -0.224 175.873 176.094 0.005 0.000 1.038 175 V CA -0.099 62.171 62.300 -0.050 0.000 0.887 175 V CB 1.675 33.389 31.823 -0.181 0.000 0.991 175 V HN 1.010 nan 8.190 nan 0.000 0.434 176 T N 1.121 115.596 114.554 -0.132 0.000 2.918 176 T HA 0.774 5.124 4.350 -0.001 0.000 0.286 176 T C -0.548 173.929 174.700 -0.371 0.000 1.026 176 T CA -0.404 61.655 62.100 -0.068 0.000 1.031 176 T CB 1.914 70.834 68.868 0.086 0.000 1.046 176 T HN 0.364 nan 8.240 nan 0.000 0.479 177 Y N 0.795 121.167 120.300 0.119 0.000 3.305 177 Y HA 0.712 5.262 4.550 -0.001 0.000 0.323 177 Y C 1.754 177.689 175.900 0.059 0.000 1.478 177 Y CA 0.162 58.299 58.100 0.060 0.000 0.782 177 Y CB -0.271 38.197 38.460 0.014 0.000 1.178 177 Y HN 1.267 nan 8.280 nan 0.000 0.810 178 G N 0.471 109.423 108.800 0.254 0.000 2.645 178 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.239 178 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.239 178 G C 0.507 175.473 174.900 0.110 0.000 1.331 178 G CA 0.245 45.428 45.100 0.139 0.000 0.890 178 G HN 0.703 nan 8.290 nan 0.000 0.572 179 K N -1.021 119.424 120.400 0.075 0.000 2.280 179 K HA 0.205 4.525 4.320 -0.001 0.000 0.202 179 K C 1.033 177.670 176.600 0.061 0.000 1.047 179 K CA 1.793 58.116 56.287 0.060 0.000 0.942 179 K CB 0.091 32.617 32.500 0.042 0.000 0.739 179 K HN 0.389 nan 8.250 nan 0.000 0.457 180 S N 2.560 118.299 115.700 0.065 0.000 2.060 180 S HA 0.252 4.721 4.470 -0.001 0.000 0.156 180 S C -2.485 172.148 174.600 0.055 0.000 1.690 180 S CA -1.271 56.964 58.200 0.058 0.000 1.238 180 S CB 1.047 64.274 63.200 0.044 0.000 1.150 180 S HN 0.188 nan 8.310 nan 0.000 0.437 181 P HA 0.306 nan 4.420 nan 0.000 0.269 181 P C -0.348 176.936 177.300 -0.028 0.000 1.215 181 P CA 0.011 63.111 63.100 -0.001 0.000 0.780 181 P CB 0.914 32.642 31.700 0.046 0.000 0.898 182 S N 0.709 116.343 115.700 -0.110 0.000 2.587 182 S HA 0.518 4.988 4.470 -0.001 0.000 0.269 182 S C -0.874 173.614 174.600 -0.186 0.000 1.154 182 S CA -1.065 57.069 58.200 -0.110 0.000 0.824 182 S CB 1.973 65.133 63.200 -0.066 0.000 1.118 182 S HN 0.557 nan 8.310 nan 0.000 0.462 183 R N 1.055 121.436 120.500 -0.198 0.000 2.585 183 R HA 0.413 4.753 4.340 -0.001 0.000 0.278 183 R C -3.070 173.038 176.300 -0.319 0.000 1.663 183 R CA -1.785 54.162 56.100 -0.255 0.000 1.592 183 R CB 0.638 30.829 30.300 -0.183 0.000 1.200 183 R HN 0.408 nan 8.270 nan 0.000 0.611 184 P HA -0.104 nan 4.420 nan 0.000 0.265 184 P C -1.596 175.450 177.300 -0.423 0.000 1.193 184 P CA 0.315 63.142 63.100 -0.454 0.000 0.765 184 P CB 0.233 31.597 31.700 -0.560 0.000 0.823 185 Y N 4.554 124.521 120.300 -0.555 0.000 2.328 185 Y HA 0.574 5.123 4.550 -0.001 0.000 0.336 185 Y C -1.194 174.427 175.900 -0.465 0.000 0.960 185 Y CA -0.655 57.098 58.100 -0.577 0.000 1.134 185 Y CB 0.834 38.745 38.460 -0.915 0.000 1.166 185 Y HN 0.161 nan 8.280 nan 0.000 0.464 186 L N 7.237 127.932 121.223 -0.880 0.000 2.410 186 L HA 0.497 4.837 4.340 -0.001 0.000 0.270 186 L C -1.217 175.226 176.870 -0.711 0.000 0.983 186 L CA -0.801 53.665 54.840 -0.623 0.000 0.822 186 L CB 2.060 43.916 42.059 -0.338 0.000 1.285 186 L HN 0.483 nan 8.230 nan 0.000 0.409 187 I N 4.776 124.987 120.570 -0.598 0.000 2.330 187 I HA 0.401 4.570 4.170 -0.001 0.000 0.286 187 I C -0.148 175.757 176.117 -0.354 0.000 1.025 187 I CA -0.216 60.764 61.300 -0.534 0.000 1.197 187 I CB 1.032 38.520 38.000 -0.853 0.000 1.358 187 I HN 0.481 nan 8.210 nan 0.000 0.467 188 I N 4.586 125.043 120.570 -0.188 0.000 2.378 188 I HA 0.212 4.382 4.170 -0.001 0.000 0.291 188 I C 0.590 176.711 176.117 0.006 0.000 0.992 188 I CA -0.767 60.487 61.300 -0.077 0.000 1.154 188 I CB 1.627 39.623 38.000 -0.007 0.000 1.315 188 I HN 0.407 nan 8.210 nan 0.000 0.448 189 D N 5.299 125.696 120.400 -0.006 0.000 2.502 189 D HA -0.038 4.602 4.640 -0.001 0.000 0.249 189 D C 0.960 177.318 176.300 0.098 0.000 1.188 189 D CA 0.289 54.315 54.000 0.044 0.000 0.890 189 D CB 1.288 42.120 40.800 0.053 0.000 1.140 189 D HN 0.742 nan 8.370 nan 0.000 0.505 190 A N 4.581 127.424 122.820 0.039 0.000 2.209 190 A HA -0.121 4.198 4.320 -0.001 0.000 0.212 190 A C 1.517 179.176 177.584 0.125 0.000 1.158 190 A CA 0.661 52.732 52.037 0.055 0.000 0.742 190 A CB 0.087 18.825 19.000 -0.437 0.000 0.790 190 A HN 0.545 nan 8.150 nan 0.000 0.472 191 N N -0.918 117.835 118.700 0.088 0.000 2.765 191 N HA -0.054 4.686 4.740 -0.001 0.000 0.230 191 N C 2.066 177.621 175.510 0.074 0.000 1.022 191 N CA 2.091 55.188 53.050 0.079 0.000 1.106 191 N CB -0.958 37.567 38.487 0.064 0.000 1.527 191 N HN 0.496 nan 8.380 nan 0.000 0.507 192 T N -1.854 112.743 114.554 0.071 0.000 2.668 192 T HA 0.103 4.452 4.350 -0.001 0.000 0.262 192 T C 1.548 176.278 174.700 0.050 0.000 1.045 192 T CA 2.204 64.339 62.100 0.057 0.000 1.152 192 T CB -0.525 68.377 68.868 0.056 0.000 0.864 192 T HN 0.430 nan 8.240 nan 0.000 0.419 193 G N 1.473 110.305 108.800 0.054 0.000 2.211 193 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.201 193 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.201 193 G C -0.100 174.808 174.900 0.015 0.000 0.997 193 G CA 0.131 45.256 45.100 0.041 0.000 0.652 193 G HN 1.058 nan 8.290 nan 0.000 0.500 194 E N 0.534 120.740 120.200 0.011 0.000 2.392 194 E HA 0.542 4.892 4.350 -0.001 0.000 0.259 194 E C 0.042 176.616 176.600 -0.043 0.000 1.108 194 E CA -0.664 55.730 56.400 -0.009 0.000 0.916 194 E CB 1.601 31.302 29.700 0.001 0.000 0.989 194 E HN 0.175 nan 8.360 nan 0.000 0.432 195 V N 3.707 123.587 119.914 -0.058 0.000 2.461 195 V HA 0.045 4.164 4.120 -0.001 0.000 0.275 195 V C 0.723 176.743 176.094 -0.123 0.000 1.047 195 V CA -0.163 62.076 62.300 -0.103 0.000 0.955 195 V CB 0.764 32.535 31.823 -0.088 0.000 0.988 195 V HN 0.697 nan 8.190 nan 0.000 0.471 196 L N 5.176 126.265 121.223 -0.223 0.000 2.515 196 L HA 0.425 4.764 4.340 -0.001 0.000 0.223 196 L C -0.022 176.664 176.870 -0.307 0.000 1.079 196 L CA 0.548 55.232 54.840 -0.260 0.000 0.857 196 L CB 0.450 42.269 42.059 -0.401 0.000 1.050 196 L HN 0.483 nan 8.230 nan 0.000 0.476 197 L N -1.398 119.606 121.223 -0.364 0.000 2.565 197 L HA 0.587 4.926 4.340 -0.001 0.000 0.261 197 L C -1.319 175.463 176.870 -0.146 0.000 0.932 197 L CA 0.050 54.758 54.840 -0.220 0.000 0.878 197 L CB 2.279 44.156 42.059 -0.305 0.000 1.333 197 L HN -0.231 nan 8.230 nan 0.000 0.409 198 S N 2.968 118.676 115.700 0.014 0.000 2.572 198 S HA 0.907 5.377 4.470 -0.001 0.000 0.274 198 S C -1.840 172.870 174.600 0.182 0.000 1.150 198 S CA -0.320 57.877 58.200 -0.004 0.000 0.944 198 S CB 1.129 64.311 63.200 -0.031 0.000 1.071 198 S HN 0.816 nan 8.310 nan 0.000 0.479 199 Y N 0.225 120.536 120.300 0.019 0.000 2.702 199 Y HA 0.580 5.129 4.550 -0.001 0.000 0.336 199 Y C -1.398 174.504 175.900 0.004 0.000 1.203 199 Y CA -1.233 56.879 58.100 0.019 0.000 1.072 199 Y CB 0.467 38.947 38.460 0.033 0.000 1.327 199 Y HN 0.422 nan 8.280 nan 0.000 0.456 200 D N 1.392 121.885 120.400 0.156 0.000 2.325 200 D HA 0.123 4.763 4.640 -0.001 0.000 0.251 200 D C -0.183 176.182 176.300 0.108 0.000 1.196 200 D CA 0.324 54.347 54.000 0.039 0.000 0.866 200 D CB 0.916 41.740 40.800 0.039 0.000 1.101 200 D HN 0.724 nan 8.370 nan 0.000 0.476 201 N N 3.158 121.830 118.700 -0.046 0.000 2.270 201 N HA 0.034 4.774 4.740 -0.001 0.000 0.198 201 N C -0.202 175.273 175.510 -0.058 0.000 1.117 201 N CA -0.344 52.709 53.050 0.004 0.000 0.845 201 N CB -0.041 38.382 38.487 -0.105 0.000 0.980 201 N HN 0.328 nan 8.380 nan 0.000 0.486 202 L N 1.615 122.771 121.223 -0.111 0.000 2.462 202 L HA 0.127 4.467 4.340 -0.001 0.000 0.272 202 L C -0.163 176.536 176.870 -0.284 0.000 1.166 202 L CA 0.703 55.420 54.840 -0.204 0.000 0.880 202 L CB 0.547 42.460 42.059 -0.242 0.000 1.142 202 L HN 0.196 nan 8.230 nan 0.000 0.473 203 Q N 4.937 124.577 119.800 -0.268 0.000 2.636 203 Q HA 0.263 4.603 4.340 -0.001 0.000 0.233 203 Q C -0.590 175.295 176.000 -0.192 0.000 1.143 203 Q CA -0.502 55.191 55.803 -0.183 0.000 0.969 203 Q CB 0.449 29.139 28.738 -0.080 0.000 1.185 203 Q HN 0.605 nan 8.270 nan 0.000 0.546 204 H N 0.000 119.077 119.070 0.011 0.000 2.539 204 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 204 H CA 0.000 56.054 56.048 0.010 0.000 1.023 204 H CB 0.000 29.768 29.762 0.010 0.000 1.292 204 H HN 0.000 nan 8.280 nan 0.000 0.496