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 2vyt_1_B DATA FIRST_RESID 31 DATA SEQUENCE DDFHWEEYLK ETGSISAPSE CFRQSQIPPV NDFKVGMKLE ARXXXXXTSV DATA SEQUENCE CIATVIGITG ARLRLRLDGS DNRNDFWRLV DSPDIQPVGT CEKEGDXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSEMASATLF KKEPPKPPLN NFKVGMKLEA DATA SEQUENCE IDKKNPYLIC PATIGDVKGD EVHITFDGWS GAFDYWCKYD SRDIFPAGWC DATA SEQUENCE RLTGDVLQPP GTS 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.249 176.300 -0.085 0.000 2.045 31 D CA 0.000 53.965 54.000 -0.059 0.000 0.868 31 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 32 D N 0.057 120.377 120.400 -0.133 0.000 2.705 32 D HA -0.258 4.384 4.640 0.003 0.000 0.187 32 D C -0.651 175.356 176.300 -0.489 0.000 1.015 32 D CA 1.095 54.945 54.000 -0.250 0.000 1.030 32 D CB -1.581 39.138 40.800 -0.136 0.000 1.100 32 D HN 0.388 nan 8.370 nan 0.000 0.439 33 F N 1.506 121.164 119.950 -0.487 0.000 2.543 33 F HA 0.440 4.970 4.527 0.004 0.000 0.375 33 F C 0.252 175.722 175.800 -0.549 0.000 1.075 33 F CA 0.675 58.371 58.000 -0.506 0.000 1.225 33 F CB 0.350 39.075 39.000 -0.457 0.000 1.099 33 F HN 0.117 nan 8.300 nan 0.000 0.561 34 H N 4.720 123.276 119.070 -0.857 0.000 2.934 34 H HA 0.100 4.658 4.556 0.004 0.000 0.340 34 H C -0.239 174.642 175.328 -0.746 0.000 1.008 34 H CA -1.008 54.721 56.048 -0.532 0.000 1.317 34 H CB 0.794 30.425 29.762 -0.218 0.000 1.670 34 H HN 0.844 nan 8.280 nan 0.000 0.516 35 W N 2.002 123.106 121.300 -0.328 0.000 2.317 35 W HA -0.206 4.457 4.660 0.005 0.000 0.318 35 W C 1.784 178.283 176.519 -0.034 0.000 1.227 35 W CA 1.326 58.585 57.345 -0.144 0.000 1.269 35 W CB 0.145 29.667 29.460 0.104 0.000 1.155 35 W HN 0.712 nan 8.180 nan 0.000 0.484 36 E N -0.037 120.308 120.200 0.242 0.000 2.070 36 E HA -0.294 4.058 4.350 0.003 0.000 0.197 36 E C 1.825 178.486 176.600 0.102 0.000 1.004 36 E CA 2.019 58.508 56.400 0.149 0.000 0.805 36 E CB -0.553 29.200 29.700 0.087 0.000 0.744 36 E HN 0.403 nan 8.360 nan 0.000 0.451 37 E N -0.747 119.488 120.200 0.058 0.000 2.072 37 E HA -0.226 4.126 4.350 0.003 0.000 0.191 37 E C 1.977 178.606 176.600 0.049 0.000 0.985 37 E CA 0.802 57.222 56.400 0.034 0.000 0.801 37 E CB -0.206 29.506 29.700 0.019 0.000 0.750 37 E HN 0.348 nan 8.360 nan 0.000 0.452 38 Y N 1.345 121.550 120.300 -0.159 0.000 2.181 38 Y HA -0.191 4.362 4.550 0.005 0.000 0.288 38 Y C 1.959 177.893 175.900 0.056 0.000 1.146 38 Y CA 1.641 59.673 58.100 -0.113 0.000 1.164 38 Y CB -0.256 38.014 38.460 -0.315 0.000 0.982 38 Y HN 0.042 nan 8.280 nan 0.000 0.515 39 L N -0.126 121.201 121.223 0.172 0.000 2.046 39 L HA -0.265 4.077 4.340 0.003 0.000 0.208 39 L C 2.421 179.291 176.870 -0.001 0.000 1.077 39 L CA 1.793 56.690 54.840 0.095 0.000 0.747 39 L CB -0.579 41.593 42.059 0.188 0.000 0.896 39 L HN 0.140 nan 8.230 nan 0.000 0.432 40 K N 0.180 120.591 120.400 0.018 0.000 2.026 40 K HA -0.185 4.137 4.320 0.003 0.000 0.208 40 K C 1.980 178.560 176.600 -0.033 0.000 1.048 40 K CA 1.541 57.828 56.287 -0.001 0.000 0.929 40 K CB -0.145 32.362 32.500 0.012 0.000 0.713 40 K HN 0.375 nan 8.250 nan 0.000 0.439 41 E N -0.073 120.097 120.200 -0.050 0.000 2.204 41 E HA -0.125 4.227 4.350 0.003 0.000 0.194 41 E C 1.607 178.138 176.600 -0.117 0.000 0.989 41 E CA 1.563 57.924 56.400 -0.066 0.000 0.824 41 E CB 0.008 29.683 29.700 -0.041 0.000 0.756 41 E HN 0.434 nan 8.360 nan 0.000 0.477 42 T N -3.136 111.298 114.554 -0.201 0.000 3.069 42 T HA 0.290 4.642 4.350 0.003 0.000 0.252 42 T C 1.313 175.944 174.700 -0.116 0.000 1.053 42 T CA 0.150 62.122 62.100 -0.214 0.000 0.964 42 T CB 0.676 69.287 68.868 -0.428 0.000 1.005 42 T HN 0.190 nan 8.240 nan 0.000 0.532 43 G N 1.773 110.528 108.800 -0.075 0.000 2.323 43 G HA2 -0.173 3.789 3.960 0.003 0.000 0.292 43 G HA3 -0.173 3.789 3.960 0.003 0.000 0.292 43 G C 0.080 174.966 174.900 -0.024 0.000 1.040 43 G CA 0.386 45.464 45.100 -0.037 0.000 0.942 43 G HN 1.338 nan 8.290 nan 0.000 0.506 44 S N -1.159 114.529 115.700 -0.018 0.000 2.704 44 S HA 0.881 5.353 4.470 0.003 0.000 0.296 44 S C -0.058 174.567 174.600 0.042 0.000 1.138 44 S CA -0.520 57.688 58.200 0.013 0.000 0.875 44 S CB 2.720 65.931 63.200 0.018 0.000 1.151 44 S HN 1.501 nan 8.310 nan 0.000 0.500 45 I N -0.970 119.630 120.570 0.051 0.000 2.892 45 I HA 0.786 4.958 4.170 0.003 0.000 0.306 45 I C -0.395 175.754 176.117 0.053 0.000 1.078 45 I CA -1.042 60.287 61.300 0.048 0.000 1.032 45 I CB 2.303 40.320 38.000 0.028 0.000 1.229 45 I HN 0.766 nan 8.210 nan 0.000 0.435 46 S N 2.547 118.258 115.700 0.019 0.000 2.578 46 S HA 0.773 5.245 4.470 0.003 0.000 0.283 46 S C 0.140 174.758 174.600 0.030 0.000 1.195 46 S CA -0.669 57.514 58.200 -0.029 0.000 1.050 46 S CB 1.561 64.655 63.200 -0.178 0.000 1.012 46 S HN 1.047 nan 8.310 nan 0.000 0.511 47 A N 3.130 126.015 122.820 0.110 0.000 2.488 47 A HA 0.495 4.817 4.320 0.003 0.000 0.249 47 A C -2.297 175.391 177.584 0.173 0.000 1.083 47 A CA -1.147 50.973 52.037 0.138 0.000 0.768 47 A CB -0.984 18.181 19.000 0.274 0.000 1.017 47 A HN 0.680 nan 8.150 nan 0.000 0.496 48 P HA 0.018 nan 4.420 nan 0.000 0.267 48 P C 1.103 178.511 177.300 0.180 0.000 1.200 48 P CA 0.500 63.635 63.100 0.058 0.000 0.772 48 P CB 0.713 32.401 31.700 -0.021 0.000 0.855 49 S N 0.941 116.738 115.700 0.162 0.000 2.442 49 S HA -0.197 4.275 4.470 0.003 0.000 0.236 49 S C 1.292 176.044 174.600 0.253 0.000 1.007 49 S CA 1.232 59.570 58.200 0.230 0.000 0.965 49 S CB -0.843 62.426 63.200 0.115 0.000 0.773 49 S HN 0.384 nan 8.310 nan 0.000 0.504 50 E N 0.510 120.775 120.200 0.108 0.000 2.338 50 E HA 0.038 4.390 4.350 0.003 0.000 0.197 50 E C 1.755 178.333 176.600 -0.035 0.000 1.007 50 E CA 0.805 57.232 56.400 0.044 0.000 0.849 50 E CB -0.701 28.996 29.700 -0.005 0.000 0.774 50 E HN 0.664 nan 8.360 nan 0.000 0.506 51 C N 0.191 119.388 119.300 -0.172 0.000 2.468 51 C HA 0.063 4.525 4.460 0.003 0.000 0.277 51 C C 0.534 175.260 174.990 -0.440 0.000 1.400 51 C CA -0.217 58.422 59.018 -0.632 0.000 1.770 51 C CB -0.964 25.814 27.740 -1.604 0.000 1.905 51 C HN 0.136 nan 8.230 nan 0.000 0.519 52 F N -0.023 119.896 119.950 -0.050 0.000 2.399 52 F HA 0.390 4.919 4.527 0.003 0.000 0.328 52 F C 0.827 176.654 175.800 0.045 0.000 1.084 52 F CA -0.884 57.163 58.000 0.078 0.000 1.053 52 F CB 0.411 39.442 39.000 0.052 0.000 1.209 52 F HN -0.210 nan 8.300 nan 0.000 0.502 53 R N 2.291 122.920 120.500 0.215 0.000 3.657 53 R HA 0.237 4.579 4.340 0.003 0.000 0.220 53 R C -1.117 175.216 176.300 0.055 0.000 1.548 53 R CA -0.104 56.052 56.100 0.094 0.000 1.465 53 R CB -0.388 29.915 30.300 0.005 0.000 1.330 53 R HN 0.564 nan 8.270 nan 0.000 0.707 54 Q N 0.464 120.325 119.800 0.102 0.000 2.340 54 Q HA 0.240 4.582 4.340 0.003 0.000 0.276 54 Q C -0.948 175.173 176.000 0.201 0.000 1.048 54 Q CA -0.675 55.167 55.803 0.065 0.000 0.832 54 Q CB 2.400 31.048 28.738 -0.149 0.000 1.373 54 Q HN 0.297 nan 8.270 nan 0.000 0.409 55 S N 1.560 117.433 115.700 0.288 0.000 2.549 55 S HA 0.002 4.474 4.470 0.003 0.000 0.283 55 S C 1.209 175.965 174.600 0.260 0.000 1.320 55 S CA -0.139 58.210 58.200 0.248 0.000 1.058 55 S CB 1.003 64.338 63.200 0.226 0.000 0.882 55 S HN 0.518 nan 8.310 nan 0.000 0.498 56 Q N 1.826 121.728 119.800 0.169 0.000 2.112 56 Q HA 0.000 4.342 4.340 0.003 0.000 0.206 56 Q C -0.044 176.020 176.000 0.108 0.000 0.987 56 Q CA 1.438 57.320 55.803 0.133 0.000 0.858 56 Q CB -0.049 28.743 28.738 0.090 0.000 0.905 56 Q HN 0.709 nan 8.270 nan 0.000 0.420 57 I N 1.768 122.391 120.570 0.089 0.000 2.330 57 I HA 0.267 4.439 4.170 0.003 0.000 0.286 57 I C -2.174 173.963 176.117 0.033 0.000 1.025 57 I CA -2.397 58.924 61.300 0.036 0.000 1.197 57 I CB 1.384 39.401 38.000 0.027 0.000 1.358 57 I HN -0.013 nan 8.210 nan 0.000 0.467 58 P HA 0.037 nan 4.420 nan 0.000 0.266 58 P C -2.286 174.975 177.300 -0.065 0.000 1.193 58 P CA -0.587 62.398 63.100 -0.191 0.000 0.770 58 P CB -0.206 31.036 31.700 -0.764 0.000 0.836 59 P HA 0.033 nan 4.420 nan 0.000 0.271 59 P C -0.681 176.631 177.300 0.019 0.000 1.218 59 P CA 0.100 63.243 63.100 0.072 0.000 0.780 59 P CB 0.537 32.331 31.700 0.157 0.000 0.901 60 V N 3.197 123.122 119.914 0.019 0.000 2.649 60 V HA 0.140 4.262 4.120 0.003 0.000 0.292 60 V C 0.926 177.043 176.094 0.038 0.000 1.055 60 V CA -0.233 62.068 62.300 0.002 0.000 1.023 60 V CB 0.550 32.368 31.823 -0.008 0.000 0.992 60 V HN 0.607 nan 8.190 nan 0.000 0.480 61 N N 3.083 121.809 118.700 0.043 0.000 2.527 61 N HA 0.231 4.973 4.740 0.003 0.000 0.236 61 N C -0.225 175.329 175.510 0.073 0.000 0.999 61 N CA -0.268 52.847 53.050 0.108 0.000 0.935 61 N CB 1.106 39.657 38.487 0.105 0.000 1.132 61 N HN 0.584 nan 8.380 nan 0.000 0.511 62 D N 2.613 123.025 120.400 0.020 0.000 2.402 62 D HA 0.101 4.743 4.640 0.003 0.000 0.216 62 D C -0.018 176.219 176.300 -0.104 0.000 1.128 62 D CA -0.064 53.899 54.000 -0.061 0.000 0.833 62 D CB 0.145 40.873 40.800 -0.119 0.000 0.971 62 D HN 0.386 nan 8.370 nan 0.000 0.503 63 F N 1.399 121.300 119.950 -0.083 0.000 2.440 63 F HA 0.174 4.703 4.527 0.004 0.000 0.323 63 F C 1.274 177.039 175.800 -0.058 0.000 1.192 63 F CA 0.098 58.044 58.000 -0.090 0.000 1.252 63 F CB 0.689 39.615 39.000 -0.122 0.000 1.214 63 F HN -0.458 nan 8.300 nan 0.000 0.578 64 K N 0.781 121.273 120.400 0.153 0.000 2.422 64 K HA 0.418 4.740 4.320 0.003 0.000 0.251 64 K C -1.152 175.484 176.600 0.061 0.000 0.933 64 K CA -0.880 55.450 56.287 0.072 0.000 0.798 64 K CB 1.951 34.469 32.500 0.032 0.000 1.238 64 K HN 0.259 nan 8.250 nan 0.000 0.428 65 V N 1.551 121.480 119.914 0.024 0.000 2.694 65 V HA 0.146 4.269 4.120 0.003 0.000 0.306 65 V C 1.565 177.660 176.094 0.001 0.000 1.054 65 V CA 2.053 64.350 62.300 -0.005 0.000 1.161 65 V CB 0.234 32.046 31.823 -0.019 0.000 0.916 65 V HN 1.094 nan 8.190 nan 0.000 0.490 66 G N 3.596 112.391 108.800 -0.009 0.000 2.308 66 G HA2 -0.225 3.737 3.960 0.003 0.000 0.221 66 G HA3 -0.225 3.737 3.960 0.003 0.000 0.221 66 G C 0.272 175.184 174.900 0.020 0.000 1.032 66 G CA 0.095 45.194 45.100 -0.001 0.000 0.623 66 G HN 0.538 nan 8.290 nan 0.000 0.506 67 M N 1.233 120.861 119.600 0.048 0.000 2.252 67 M HA 0.288 4.770 4.480 0.003 0.000 0.321 67 M C 0.499 176.854 176.300 0.091 0.000 1.070 67 M CA 0.621 55.973 55.300 0.087 0.000 1.143 67 M CB 0.356 33.049 32.600 0.156 0.000 1.498 67 M HN 0.035 nan 8.290 nan 0.000 0.445 68 K N 2.751 123.217 120.400 0.110 0.000 2.156 68 K HA 0.829 5.151 4.320 0.003 0.000 0.250 68 K C -0.974 175.739 176.600 0.188 0.000 0.955 68 K CA -0.650 55.703 56.287 0.110 0.000 0.855 68 K CB 1.843 34.390 32.500 0.079 0.000 1.101 68 K HN 0.558 nan 8.250 nan 0.000 0.434 69 L N -2.218 119.115 121.223 0.183 0.000 2.765 69 L HA 0.535 4.877 4.340 0.003 0.000 0.263 69 L C -0.900 176.073 176.870 0.172 0.000 1.068 69 L CA -0.891 54.108 54.840 0.265 0.000 0.903 69 L CB 1.172 43.511 42.059 0.467 0.000 1.512 69 L HN 0.448 nan 8.230 nan 0.000 0.404 70 E N 0.367 120.657 120.200 0.150 0.000 2.166 70 E HA 0.770 5.122 4.350 0.003 0.000 0.275 70 E C -1.013 175.670 176.600 0.138 0.000 0.941 70 E CA -0.900 55.562 56.400 0.103 0.000 0.784 70 E CB 1.988 31.712 29.700 0.040 0.000 1.115 70 E HN 0.864 nan 8.360 nan 0.000 0.399 71 A N 3.852 126.757 122.820 0.142 0.000 2.331 71 A HA 0.533 4.855 4.320 0.003 0.000 0.320 71 A C -0.263 177.369 177.584 0.079 0.000 1.138 71 A CA -0.677 51.460 52.037 0.167 0.000 0.790 71 A CB 0.930 20.117 19.000 0.313 0.000 1.206 71 A HN 0.585 nan 8.150 nan 0.000 0.470 79 S N 1.578 117.268 115.700 -0.017 0.000 2.616 79 S HA 0.764 5.236 4.470 0.003 0.000 0.277 79 S C -0.220 174.374 174.600 -0.010 0.000 1.234 79 S CA -0.517 57.675 58.200 -0.014 0.000 1.028 79 S CB 1.671 64.860 63.200 -0.018 0.000 0.988 79 S HN 0.163 nan 8.310 nan 0.000 0.522 80 V N 1.482 121.395 119.914 -0.001 0.000 2.555 80 V HA 0.570 4.692 4.120 0.003 0.000 0.302 80 V C -0.290 175.814 176.094 0.017 0.000 1.038 80 V CA -0.623 61.683 62.300 0.011 0.000 0.887 80 V CB 1.117 32.947 31.823 0.012 0.000 0.991 80 V HN 1.201 nan 8.190 nan 0.000 0.434 81 C N 4.429 123.748 119.300 0.033 0.000 2.889 81 C HA 0.617 5.079 4.460 0.003 0.000 0.307 81 C C -0.023 175.007 174.990 0.067 0.000 1.251 81 C CA -0.975 58.068 59.018 0.041 0.000 1.593 81 C CB 1.695 29.457 27.740 0.037 0.000 2.104 81 C HN 0.735 nan 8.230 nan 0.000 0.476 82 I N 2.322 122.927 120.570 0.058 0.000 2.529 82 I HA 0.495 4.667 4.170 0.003 0.000 0.284 82 I C 0.559 176.724 176.117 0.079 0.000 1.082 82 I CA 0.520 61.859 61.300 0.066 0.000 1.406 82 I CB 0.640 38.669 38.000 0.048 0.000 1.405 82 I HN 0.844 nan 8.210 nan 0.000 0.548 83 A N 4.545 127.416 122.820 0.085 0.000 2.479 83 A HA 0.851 5.173 4.320 0.003 0.000 0.296 83 A C -0.624 176.968 177.584 0.014 0.000 1.121 83 A CA -0.498 51.575 52.037 0.060 0.000 0.743 83 A CB 1.826 20.882 19.000 0.093 0.000 1.323 83 A HN 0.600 nan 8.150 nan 0.000 0.415 84 T N 0.584 115.112 114.554 -0.043 0.000 2.863 84 T HA 0.481 4.833 4.350 0.003 0.000 0.285 84 T C -0.547 174.076 174.700 -0.128 0.000 1.009 84 T CA -0.386 61.683 62.100 -0.051 0.000 0.989 84 T CB 1.511 70.356 68.868 -0.039 0.000 1.004 84 T HN 0.523 nan 8.240 nan 0.000 0.455 85 V N 4.791 124.641 119.914 -0.107 0.000 2.397 85 V HA 0.068 4.190 4.120 0.003 0.000 0.262 85 V C 1.038 177.039 176.094 -0.155 0.000 1.047 85 V CA -0.019 62.180 62.300 -0.168 0.000 1.003 85 V CB -0.184 31.580 31.823 -0.098 0.000 1.037 85 V HN 0.796 nan 8.190 nan 0.000 0.480 86 I N 3.456 123.890 120.570 -0.227 0.000 2.585 86 I HA 0.225 4.397 4.170 0.003 0.000 0.254 86 I C 1.205 177.219 176.117 -0.171 0.000 1.129 86 I CA 1.084 62.267 61.300 -0.195 0.000 1.455 86 I CB -0.514 37.337 38.000 -0.247 0.000 1.111 86 I HN 0.694 nan 8.210 nan 0.000 0.433 87 G N 0.674 109.344 108.800 -0.218 0.000 2.692 87 G HA2 0.698 4.660 3.960 0.003 0.000 0.291 87 G HA3 0.698 4.660 3.960 0.003 0.000 0.291 87 G C -1.382 173.466 174.900 -0.086 0.000 1.423 87 G CA -0.323 44.701 45.100 -0.126 0.000 0.843 87 G HN -0.049 nan 8.290 nan 0.000 0.486 88 I N 0.381 120.955 120.570 0.006 0.000 2.533 88 I HA 0.593 4.765 4.170 0.003 0.000 0.290 88 I C -0.707 175.466 176.117 0.094 0.000 1.056 88 I CA -0.690 60.636 61.300 0.043 0.000 1.057 88 I CB 2.853 40.870 38.000 0.029 0.000 1.240 88 I HN 0.500 nan 8.210 nan 0.000 0.423 89 T N 3.985 118.615 114.554 0.127 0.000 3.293 89 T HA 0.574 4.926 4.350 0.003 0.000 0.320 89 T C 0.131 174.878 174.700 0.077 0.000 0.995 89 T CA 0.554 62.716 62.100 0.104 0.000 1.041 89 T CB 0.885 69.835 68.868 0.135 0.000 1.058 89 T HN 1.154 nan 8.240 nan 0.000 0.453 90 G N 3.809 112.628 108.800 0.031 0.000 2.596 90 G HA2 -0.134 3.828 3.960 0.003 0.000 0.295 90 G HA3 -0.134 3.828 3.960 0.003 0.000 0.295 90 G C 1.057 175.975 174.900 0.031 0.000 1.240 90 G CA 0.257 45.355 45.100 -0.003 0.000 0.985 90 G HN 1.774 nan 8.290 nan 0.000 0.555 91 A N 0.215 123.072 122.820 0.062 0.000 2.302 91 A HA 0.497 4.819 4.320 0.003 0.000 0.219 91 A C 1.318 179.005 177.584 0.172 0.000 1.243 91 A CA 0.991 53.106 52.037 0.131 0.000 0.856 91 A CB -0.104 19.028 19.000 0.220 0.000 0.893 91 A HN 0.546 nan 8.150 nan 0.000 0.491 92 R N -0.725 119.870 120.500 0.160 0.000 2.598 92 R HA 0.727 5.069 4.340 0.003 0.000 0.279 92 R C -1.153 175.219 176.300 0.119 0.000 0.984 92 R CA -0.500 55.714 56.100 0.190 0.000 0.999 92 R CB 1.244 31.715 30.300 0.284 0.000 1.114 92 R HN 0.245 nan 8.270 nan 0.000 0.493 93 L N 1.674 122.919 121.223 0.036 0.000 2.365 93 L HA 0.533 4.875 4.340 0.003 0.000 0.273 93 L C -0.093 176.601 176.870 -0.294 0.000 1.000 93 L CA -0.822 53.914 54.840 -0.174 0.000 0.819 93 L CB 2.060 43.865 42.059 -0.423 0.000 1.284 93 L HN 0.420 nan 8.230 nan 0.000 0.418 94 R N 3.621 123.796 120.500 -0.543 0.000 2.207 94 R HA 0.659 5.001 4.340 0.003 0.000 0.334 94 R C -1.420 174.407 176.300 -0.789 0.000 1.013 94 R CA -0.400 55.019 56.100 -1.136 0.000 0.858 94 R CB 0.623 30.168 30.300 -1.259 0.000 1.094 94 R HN 0.592 nan 8.270 nan 0.000 0.457 95 L N 3.816 124.479 121.223 -0.933 0.000 2.333 95 L HA 0.635 4.977 4.340 0.003 0.000 0.269 95 L C -0.121 176.304 176.870 -0.741 0.000 1.010 95 L CA -1.039 53.275 54.840 -0.876 0.000 0.818 95 L CB 2.038 43.363 42.059 -1.223 0.000 1.306 95 L HN 0.553 nan 8.230 nan 0.000 0.430 96 R N 2.055 122.326 120.500 -0.383 0.000 2.514 96 R HA 0.485 4.827 4.340 0.003 0.000 0.296 96 R C -1.474 174.841 176.300 0.025 0.000 1.012 96 R CA -0.663 55.367 56.100 -0.117 0.000 0.897 96 R CB 1.404 31.636 30.300 -0.113 0.000 1.184 96 R HN 0.595 nan 8.270 nan 0.000 0.440 97 L N 4.161 125.488 121.223 0.174 0.000 2.477 97 L HA 0.092 4.434 4.340 0.003 0.000 0.272 97 L C -0.151 176.758 176.870 0.065 0.000 1.157 97 L CA -0.139 54.789 54.840 0.147 0.000 0.889 97 L CB 0.373 42.519 42.059 0.145 0.000 1.158 97 L HN 0.554 nan 8.230 nan 0.000 0.473 98 D N 3.609 124.037 120.400 0.046 0.000 2.570 98 D HA 0.169 4.811 4.640 0.003 0.000 0.243 98 D C 1.048 177.361 176.300 0.023 0.000 1.171 98 D CA 1.529 55.544 54.000 0.025 0.000 0.879 98 D CB 0.625 41.440 40.800 0.024 0.000 1.143 98 D HN 0.832 nan 8.370 nan 0.000 0.511 99 G N 1.474 110.283 108.800 0.015 0.000 2.140 99 G HA2 -0.199 3.764 3.960 0.003 0.000 0.211 99 G HA3 -0.199 3.764 3.960 0.003 0.000 0.211 99 G C 0.341 175.249 174.900 0.013 0.000 1.013 99 G CA 0.028 45.135 45.100 0.012 0.000 0.705 99 G HN 0.497 nan 8.290 nan 0.000 0.508 100 S N -0.861 114.849 115.700 0.016 0.000 2.718 100 S HA 0.510 4.982 4.470 0.003 0.000 0.300 100 S C 0.850 175.456 174.600 0.011 0.000 1.117 100 S CA -0.090 58.121 58.200 0.019 0.000 1.002 100 S CB 1.600 64.822 63.200 0.036 0.000 1.092 100 S HN 0.204 nan 8.310 nan 0.000 0.542 101 D N 0.862 121.269 120.400 0.012 0.000 2.403 101 D HA -0.070 4.572 4.640 0.003 0.000 0.227 101 D C 0.470 176.772 176.300 0.004 0.000 0.995 101 D CA 0.747 54.752 54.000 0.008 0.000 0.928 101 D CB -0.302 40.505 40.800 0.011 0.000 0.887 101 D HN 0.503 nan 8.370 nan 0.000 0.529 102 N N -0.475 118.227 118.700 0.002 0.000 2.885 102 N HA -0.260 4.482 4.740 0.003 0.000 0.215 102 N C 0.577 176.082 175.510 -0.008 0.000 0.893 102 N CA 1.305 54.348 53.050 -0.011 0.000 1.147 102 N CB -1.019 37.457 38.487 -0.018 0.000 0.967 102 N HN 0.408 nan 8.380 nan 0.000 0.601 103 R N 1.044 121.548 120.500 0.006 0.000 2.363 103 R HA 0.225 4.567 4.340 0.003 0.000 0.236 103 R C 0.361 176.684 176.300 0.038 0.000 0.966 103 R CA 0.042 56.153 56.100 0.017 0.000 1.100 103 R CB -0.053 30.258 30.300 0.018 0.000 1.125 103 R HN 0.262 nan 8.270 nan 0.000 0.514 104 N N 0.977 119.702 118.700 0.043 0.000 2.204 104 N HA 0.014 4.756 4.740 0.003 0.000 0.219 104 N C -0.698 174.889 175.510 0.129 0.000 1.151 104 N CA 0.036 53.132 53.050 0.076 0.000 0.867 104 N CB 0.623 39.148 38.487 0.064 0.000 1.043 104 N HN 0.102 nan 8.380 nan 0.000 0.516 105 D N 1.377 121.812 120.400 0.057 0.000 2.533 105 D HA 0.002 4.644 4.640 0.003 0.000 0.236 105 D C 0.144 176.462 176.300 0.030 0.000 1.137 105 D CA 0.660 54.635 54.000 -0.041 0.000 0.867 105 D CB 0.219 40.892 40.800 -0.211 0.000 1.170 105 D HN 0.171 nan 8.370 nan 0.000 0.474 106 F N -0.163 119.663 119.950 -0.206 0.000 2.575 106 F HA 0.807 5.336 4.527 0.003 0.000 0.330 106 F C -0.940 174.694 175.800 -0.278 0.000 1.056 106 F CA -1.644 56.293 58.000 -0.105 0.000 0.964 106 F CB 0.748 39.745 39.000 -0.005 0.000 1.258 106 F HN 0.148 nan 8.300 nan 0.000 0.484 107 W N 1.268 122.637 121.300 0.116 0.000 2.627 107 W HA 0.815 5.475 4.660 -0.000 0.000 0.339 107 W C -0.464 176.098 176.519 0.073 0.000 1.058 107 W CA -0.625 56.727 57.345 0.011 0.000 1.223 107 W CB 1.473 30.967 29.460 0.057 0.000 1.389 107 W HN 0.284 nan 8.180 nan 0.000 0.541 108 R N 2.001 122.627 120.500 0.210 0.000 2.604 108 R HA 0.423 4.765 4.340 0.003 0.000 0.270 108 R C -1.084 175.291 176.300 0.126 0.000 1.052 108 R CA -1.147 55.052 56.100 0.166 0.000 0.902 108 R CB 1.615 31.979 30.300 0.106 0.000 1.233 108 R HN 0.543 nan 8.270 nan 0.000 0.455 109 L N 1.753 123.078 121.223 0.171 0.000 2.436 109 L HA 0.131 4.473 4.340 0.003 0.000 0.265 109 L C 2.039 178.977 176.870 0.112 0.000 1.168 109 L CA -0.300 54.656 54.840 0.193 0.000 0.815 109 L CB 0.914 43.133 42.059 0.266 0.000 1.109 109 L HN 0.545 nan 8.230 nan 0.000 0.462 110 V N -1.794 118.185 119.914 0.109 0.000 3.026 110 V HA -0.138 3.984 4.120 0.003 0.000 0.265 110 V C 0.981 177.178 176.094 0.171 0.000 1.121 110 V CA 1.480 63.837 62.300 0.094 0.000 1.142 110 V CB -0.849 31.097 31.823 0.205 0.000 0.730 110 V HN 0.989 nan 8.190 nan 0.000 0.503 111 D N 0.007 120.523 120.400 0.193 0.000 2.463 111 D HA 0.174 4.816 4.640 0.003 0.000 0.224 111 D C 0.784 177.191 176.300 0.179 0.000 1.174 111 D CA 0.228 54.347 54.000 0.198 0.000 0.829 111 D CB 0.051 40.972 40.800 0.201 0.000 0.993 111 D HN 0.428 nan 8.370 nan 0.000 0.497 112 S N 0.902 116.705 115.700 0.172 0.000 2.548 112 S HA 0.251 4.723 4.470 0.003 0.000 0.277 112 S C -1.541 173.157 174.600 0.164 0.000 1.315 112 S CA -1.034 57.256 58.200 0.151 0.000 1.050 112 S CB 1.326 64.614 63.200 0.147 0.000 0.918 112 S HN -0.124 nan 8.310 nan 0.000 0.497 113 P HA 0.042 nan 4.420 nan 0.000 0.223 113 P C 0.295 177.665 177.300 0.116 0.000 1.151 113 P CA 0.606 63.775 63.100 0.115 0.000 0.787 113 P CB 0.061 31.807 31.700 0.077 0.000 0.788 114 D N -0.108 120.365 120.400 0.122 0.000 2.378 114 D HA 0.010 4.652 4.640 0.003 0.000 0.227 114 D C 1.045 177.444 176.300 0.164 0.000 1.012 114 D CA 0.616 54.689 54.000 0.121 0.000 0.905 114 D CB -0.152 40.718 40.800 0.117 0.000 0.895 114 D HN 0.356 nan 8.370 nan 0.000 0.532 115 I N -1.709 118.991 120.570 0.217 0.000 2.689 115 I HA 0.500 4.672 4.170 0.003 0.000 0.299 115 I C -0.948 175.354 176.117 0.309 0.000 1.059 115 I CA -1.011 60.469 61.300 0.300 0.000 1.055 115 I CB 2.206 40.422 38.000 0.360 0.000 1.243 115 I HN -0.269 nan 8.210 nan 0.000 0.425 116 Q N 3.331 123.207 119.800 0.126 0.000 2.534 116 Q HA 0.600 4.942 4.340 0.003 0.000 0.290 116 Q C -3.118 172.439 176.000 -0.739 0.000 0.991 116 Q CA -2.029 53.505 55.803 -0.449 0.000 0.783 116 Q CB 2.210 30.824 28.738 -0.207 0.000 1.470 116 Q HN 0.407 nan 8.270 nan 0.000 0.406 117 P HA 0.001 nan 4.420 nan 0.000 0.269 117 P C -0.078 177.118 177.300 -0.173 0.000 1.215 117 P CA -0.220 62.555 63.100 -0.542 0.000 0.780 117 P CB 0.650 32.088 31.700 -0.437 0.000 0.898 118 V N 1.935 121.834 119.914 -0.026 0.000 2.540 118 V HA 0.277 4.399 4.120 0.003 0.000 0.297 118 V C 1.796 177.877 176.094 -0.022 0.000 1.024 118 V CA 1.861 64.163 62.300 0.002 0.000 1.105 118 V CB -0.551 31.296 31.823 0.040 0.000 0.938 118 V HN 1.096 nan 8.190 nan 0.000 0.482 119 G N 3.687 112.474 108.800 -0.021 0.000 2.201 119 G HA2 -0.268 3.694 3.960 0.003 0.000 0.212 119 G HA3 -0.268 3.694 3.960 0.003 0.000 0.212 119 G C 0.750 175.629 174.900 -0.035 0.000 0.994 119 G CA 0.317 45.403 45.100 -0.022 0.000 0.644 119 G HN 0.656 nan 8.290 nan 0.000 0.508 120 T N 0.078 114.599 114.554 -0.055 0.000 2.708 120 T HA -0.170 4.182 4.350 0.003 0.000 0.266 120 T C 2.425 177.103 174.700 -0.036 0.000 1.037 120 T CA 1.992 64.055 62.100 -0.061 0.000 1.146 120 T CB -0.642 68.168 68.868 -0.097 0.000 0.865 120 T HN 0.713 nan 8.240 nan 0.000 0.435 121 C N 1.487 120.771 119.300 -0.027 0.000 2.413 121 C HA -0.123 4.339 4.460 0.003 0.000 0.276 121 C C 2.765 177.748 174.990 -0.013 0.000 1.236 121 C CA 1.564 60.573 59.018 -0.015 0.000 1.735 121 C CB -1.097 26.638 27.740 -0.008 0.000 2.031 121 C HN 0.731 nan 8.230 nan 0.000 0.474 122 E N 0.120 120.313 120.200 -0.012 0.000 2.023 122 E HA -0.241 4.111 4.350 0.003 0.000 0.196 122 E C 2.068 178.661 176.600 -0.011 0.000 1.003 122 E CA 1.355 57.750 56.400 -0.009 0.000 0.809 122 E CB -0.136 29.559 29.700 -0.007 0.000 0.755 122 E HN 0.402 nan 8.360 nan 0.000 0.449 123 K N 0.639 121.030 120.400 -0.015 0.000 2.218 123 K HA -0.187 4.136 4.320 0.003 0.000 0.205 123 K C 1.906 178.499 176.600 -0.013 0.000 1.046 123 K CA 1.331 57.610 56.287 -0.014 0.000 0.933 123 K CB -0.202 32.286 32.500 -0.020 0.000 0.728 123 K HN 0.391 nan 8.250 nan 0.000 0.454 124 E N -0.660 119.532 120.200 -0.014 0.000 2.274 124 E HA -0.067 4.285 4.350 0.003 0.000 0.194 124 E C 1.566 178.161 176.600 -0.007 0.000 0.996 124 E CA 0.712 57.106 56.400 -0.011 0.000 0.840 124 E CB 0.017 29.710 29.700 -0.011 0.000 0.772 124 E HN 0.338 nan 8.360 nan 0.000 0.491 125 G N 1.500 110.295 108.800 -0.007 0.000 3.181 125 G HA2 0.020 3.982 3.960 0.003 0.000 0.219 125 G HA3 0.020 3.982 3.960 0.003 0.000 0.219 125 G C -0.349 174.548 174.900 -0.004 0.000 1.182 125 G CA 0.519 45.616 45.100 -0.005 0.000 0.791 125 G HN 0.375 nan 8.290 nan 0.000 0.537 153 E N 0.404 120.618 120.200 0.023 0.000 2.338 153 E HA 0.380 4.732 4.350 0.003 0.000 0.272 153 E C -1.199 175.425 176.600 0.041 0.000 1.029 153 E CA -0.151 56.264 56.400 0.025 0.000 0.872 153 E CB 0.492 30.204 29.700 0.019 0.000 1.015 153 E HN 0.316 nan 8.360 nan 0.000 0.417 154 M N 2.786 122.410 119.600 0.041 0.000 2.233 154 M HA 0.289 4.771 4.480 0.003 0.000 0.355 154 M C -0.638 175.703 176.300 0.068 0.000 1.191 154 M CA -0.191 55.147 55.300 0.063 0.000 1.101 154 M CB 1.610 34.241 32.600 0.052 0.000 1.592 154 M HN 0.528 nan 8.290 nan 0.000 0.461 155 A N 2.995 125.890 122.820 0.125 0.000 2.451 155 A HA 0.400 4.722 4.320 0.003 0.000 0.266 155 A C 0.374 178.036 177.584 0.130 0.000 1.119 155 A CA -0.246 51.845 52.037 0.090 0.000 0.786 155 A CB -0.166 18.957 19.000 0.205 0.000 1.061 155 A HN 0.826 nan 8.150 nan 0.000 0.503 156 S N 2.280 117.989 115.700 0.015 0.000 2.563 156 S HA 0.245 4.717 4.470 0.003 0.000 0.284 156 S C 1.494 176.185 174.600 0.151 0.000 1.331 156 S CA 0.057 58.280 58.200 0.039 0.000 1.047 156 S CB 0.489 63.675 63.200 -0.024 0.000 0.859 156 S HN 1.508 nan 8.310 nan 0.000 0.514 157 A N 3.266 126.162 122.820 0.127 0.000 2.070 157 A HA -0.028 4.294 4.320 0.003 0.000 0.220 157 A C 2.239 179.960 177.584 0.229 0.000 1.159 157 A CA 1.889 54.023 52.037 0.163 0.000 0.656 157 A CB -1.463 17.555 19.000 0.030 0.000 0.800 157 A HN 1.147 nan 8.150 nan 0.000 0.453 158 T N -1.876 112.743 114.554 0.108 0.000 3.051 158 T HA 0.060 4.412 4.350 0.003 0.000 0.269 158 T C 1.505 176.219 174.700 0.023 0.000 1.127 158 T CA 1.034 63.173 62.100 0.064 0.000 1.107 158 T CB -0.454 68.422 68.868 0.012 0.000 0.898 158 T HN 0.372 nan 8.240 nan 0.000 0.517 159 L N -0.944 120.244 121.223 -0.057 0.000 2.341 159 L HA 0.286 4.628 4.340 0.003 0.000 0.214 159 L C 0.238 176.961 176.870 -0.245 0.000 1.115 159 L CA 0.250 54.855 54.840 -0.391 0.000 0.820 159 L CB -0.372 40.986 42.059 -1.170 0.000 0.944 159 L HN 0.229 nan 8.230 nan 0.000 0.452 160 F N 1.942 121.926 119.950 0.058 0.000 2.462 160 F HA 0.179 4.709 4.527 0.004 0.000 0.354 160 F C 0.825 176.702 175.800 0.129 0.000 1.192 160 F CA -0.663 57.445 58.000 0.180 0.000 1.173 160 F CB -0.232 38.865 39.000 0.160 0.000 1.402 160 F HN -0.191 nan 8.300 nan 0.000 0.595 161 K N 2.111 122.646 120.400 0.226 0.000 2.319 161 K HA 0.063 4.385 4.320 0.003 0.000 0.265 161 K C 0.262 176.967 176.600 0.175 0.000 1.000 161 K CA -0.526 55.865 56.287 0.173 0.000 0.943 161 K CB 0.691 33.280 32.500 0.148 0.000 0.950 161 K HN 0.462 nan 8.250 nan 0.000 0.485 162 K N 2.704 123.188 120.400 0.139 0.000 2.447 162 K HA -0.064 4.258 4.320 0.003 0.000 0.281 162 K C 0.173 176.850 176.600 0.128 0.000 1.031 162 K CA 0.122 56.483 56.287 0.123 0.000 1.019 162 K CB 0.361 32.920 32.500 0.098 0.000 0.918 162 K HN 0.592 nan 8.250 nan 0.000 0.476 163 E N 5.946 126.218 120.200 0.120 0.000 2.398 163 E HA 0.135 4.487 4.350 0.003 0.000 0.263 163 E C -2.156 174.505 176.600 0.101 0.000 1.046 163 E CA -1.697 54.771 56.400 0.113 0.000 0.908 163 E CB 0.276 30.032 29.700 0.095 0.000 0.963 163 E HN 0.356 nan 8.360 nan 0.000 0.431 164 P HA 0.178 nan 4.420 nan 0.000 0.272 164 P C -2.481 174.865 177.300 0.076 0.000 1.230 164 P CA -1.311 61.849 63.100 0.099 0.000 0.788 164 P CB -0.128 31.642 31.700 0.116 0.000 0.949 165 P HA 0.204 nan 4.420 nan 0.000 0.274 165 P C -0.283 177.054 177.300 0.061 0.000 1.231 165 P CA -0.187 62.951 63.100 0.063 0.000 0.790 165 P CB 0.405 32.143 31.700 0.064 0.000 0.951 166 K N 3.196 123.626 120.400 0.050 0.000 2.276 166 K HA 0.301 4.623 4.320 0.003 0.000 0.285 166 K C -2.297 174.362 176.600 0.099 0.000 1.062 166 K CA -1.843 54.472 56.287 0.046 0.000 0.918 166 K CB -0.185 32.323 32.500 0.013 0.000 1.055 166 K HN 0.275 nan 8.250 nan 0.000 0.477 167 P HA 0.040 nan 4.420 nan 0.000 0.265 167 P C -2.316 175.117 177.300 0.222 0.000 1.193 167 P CA -1.081 62.128 63.100 0.182 0.000 0.765 167 P CB 0.574 32.408 31.700 0.223 0.000 0.823 168 P HA -0.085 nan 4.420 nan 0.000 0.218 168 P C -0.115 177.224 177.300 0.065 0.000 1.148 168 P CA 1.424 64.577 63.100 0.089 0.000 0.822 168 P CB 0.190 31.914 31.700 0.039 0.000 0.784 169 L N -2.479 118.725 121.223 -0.031 0.000 2.327 169 L HA 0.428 4.770 4.340 0.003 0.000 0.258 169 L C 0.071 176.594 176.870 -0.578 0.000 1.024 169 L CA -1.229 53.484 54.840 -0.211 0.000 0.825 169 L CB 1.349 43.315 42.059 -0.155 0.000 1.386 169 L HN -0.342 nan 8.230 nan 0.000 0.417 170 N N 1.133 119.341 118.700 -0.819 0.000 2.439 170 N HA 0.132 4.874 4.740 0.003 0.000 0.243 170 N C -0.255 175.013 175.510 -0.404 0.000 1.088 170 N CA 0.015 52.483 53.050 -0.970 0.000 0.940 170 N CB 0.336 38.384 38.487 -0.731 0.000 1.180 170 N HN 0.489 nan 8.380 nan 0.000 0.505 171 N N 2.761 121.229 118.700 -0.387 0.000 2.280 171 N HA 0.035 4.777 4.740 0.003 0.000 0.192 171 N C -0.414 174.911 175.510 -0.307 0.000 1.109 171 N CA -0.012 52.851 53.050 -0.312 0.000 0.855 171 N CB 0.143 38.438 38.487 -0.320 0.000 0.974 171 N HN 0.386 nan 8.380 nan 0.000 0.482 172 F N 1.692 121.528 119.950 -0.191 0.000 2.553 172 F HA 0.101 4.630 4.527 0.004 0.000 0.356 172 F C 1.091 176.827 175.800 -0.106 0.000 1.142 172 F CA 0.361 58.264 58.000 -0.163 0.000 1.322 172 F CB 0.618 39.515 39.000 -0.172 0.000 1.126 172 F HN -0.375 nan 8.300 nan 0.000 0.599 173 K N 1.735 122.207 120.400 0.119 0.000 2.422 173 K HA 0.416 4.738 4.320 0.003 0.000 0.251 173 K C -1.132 175.501 176.600 0.055 0.000 0.933 173 K CA -0.903 55.418 56.287 0.057 0.000 0.798 173 K CB 2.151 34.661 32.500 0.016 0.000 1.238 173 K HN 0.251 nan 8.250 nan 0.000 0.428 174 V N 1.625 121.559 119.914 0.033 0.000 2.617 174 V HA 0.151 4.273 4.120 0.003 0.000 0.304 174 V C 1.529 177.633 176.094 0.017 0.000 1.040 174 V CA 1.850 64.159 62.300 0.016 0.000 1.149 174 V CB 0.161 31.993 31.823 0.016 0.000 0.914 174 V HN 1.095 nan 8.190 nan 0.000 0.487 175 G N 3.859 112.665 108.800 0.011 0.000 2.254 175 G HA2 -0.221 3.741 3.960 0.003 0.000 0.225 175 G HA3 -0.221 3.741 3.960 0.003 0.000 0.225 175 G C 0.190 175.115 174.900 0.042 0.000 1.003 175 G CA 0.015 45.127 45.100 0.021 0.000 0.622 175 G HN 0.543 nan 8.290 nan 0.000 0.507 176 M N 1.447 121.080 119.600 0.054 0.000 2.239 176 M HA 0.326 4.808 4.480 0.003 0.000 0.348 176 M C 0.622 176.985 176.300 0.104 0.000 1.239 176 M CA 0.625 55.975 55.300 0.084 0.000 1.114 176 M CB 0.639 33.309 32.600 0.117 0.000 1.641 176 M HN 0.081 nan 8.290 nan 0.000 0.453 177 K N 3.781 124.256 120.400 0.125 0.000 2.098 177 K HA 0.832 5.154 4.320 0.003 0.000 0.258 177 K C -0.725 175.931 176.600 0.093 0.000 0.973 177 K CA -0.652 55.741 56.287 0.176 0.000 0.898 177 K CB 1.536 34.252 32.500 0.360 0.000 1.057 177 K HN 0.628 nan 8.250 nan 0.000 0.447 178 L N -2.360 118.959 121.223 0.159 0.000 2.816 178 L HA 0.538 4.880 4.340 0.003 0.000 0.262 178 L C -1.411 175.626 176.870 0.279 0.000 1.106 178 L CA -1.191 53.742 54.840 0.156 0.000 0.973 178 L CB 1.565 43.855 42.059 0.385 0.000 1.570 178 L HN 0.425 nan 8.230 nan 0.000 0.379 179 E N 0.221 120.583 120.200 0.270 0.000 2.199 179 E HA 0.789 5.141 4.350 0.003 0.000 0.269 179 E C -1.123 175.675 176.600 0.330 0.000 0.899 179 E CA -0.900 55.702 56.400 0.336 0.000 0.772 179 E CB 2.261 32.160 29.700 0.332 0.000 1.155 179 E HN 0.815 nan 8.360 nan 0.000 0.408 180 A N 3.150 126.156 122.820 0.310 0.000 2.515 180 A HA 0.534 4.856 4.320 0.003 0.000 0.298 180 A C -0.779 177.065 177.584 0.433 0.000 1.059 180 A CA -0.707 51.533 52.037 0.339 0.000 0.698 180 A CB 0.885 19.943 19.000 0.097 0.000 1.289 180 A HN 0.620 nan 8.150 nan 0.000 0.404 181 I N 1.626 122.432 120.570 0.394 0.000 2.556 181 I HA 0.070 4.242 4.170 0.003 0.000 0.284 181 I C -0.115 176.157 176.117 0.257 0.000 1.114 181 I CA -0.016 61.417 61.300 0.221 0.000 1.418 181 I CB 0.847 38.932 38.000 0.142 0.000 1.394 181 I HN 0.649 nan 8.210 nan 0.000 0.552 182 D N 6.910 127.252 120.400 -0.098 0.000 2.352 182 D HA 0.042 4.684 4.640 0.003 0.000 0.245 182 D C 0.860 177.056 176.300 -0.175 0.000 1.224 182 D CA 0.044 53.846 54.000 -0.331 0.000 0.879 182 D CB 0.782 41.148 40.800 -0.723 0.000 1.057 182 D HN 0.371 nan 8.370 nan 0.000 0.491 183 K N 2.330 122.700 120.400 -0.050 0.000 2.360 183 K HA -0.094 4.228 4.320 0.003 0.000 0.201 183 K C 1.334 177.873 176.600 -0.101 0.000 1.046 183 K CA 0.795 56.987 56.287 -0.158 0.000 0.945 183 K CB 0.384 32.657 32.500 -0.378 0.000 0.750 183 K HN 0.369 nan 8.250 nan 0.000 0.464 184 K N 0.115 120.472 120.400 -0.072 0.000 2.361 184 K HA 0.048 4.370 4.320 0.003 0.000 0.196 184 K C 0.217 176.768 176.600 -0.082 0.000 1.039 184 K CA 0.430 56.689 56.287 -0.047 0.000 1.001 184 K CB 0.354 32.848 32.500 -0.009 0.000 0.795 184 K HN 0.069 nan 8.250 nan 0.000 0.495 185 N N 0.656 119.222 118.700 -0.223 0.000 2.711 185 N HA 0.127 4.869 4.740 0.003 0.000 0.263 185 N C -2.556 172.577 175.510 -0.629 0.000 1.667 185 N CA -1.036 51.752 53.050 -0.436 0.000 0.785 185 N CB 1.534 39.640 38.487 -0.634 0.000 1.231 185 N HN -0.177 nan 8.380 nan 0.000 0.503 186 P HA -0.221 nan 4.420 nan 0.000 0.219 186 P C 1.058 177.987 177.300 -0.618 0.000 1.151 186 P CA 1.542 64.472 63.100 -0.283 0.000 0.850 186 P CB -0.084 31.631 31.700 0.025 0.000 0.784 187 Y N -2.504 117.417 120.300 -0.632 0.000 2.561 187 Y HA 0.198 4.749 4.550 0.003 0.000 0.291 187 Y C 0.740 176.275 175.900 -0.609 0.000 1.141 187 Y CA -0.457 57.040 58.100 -1.005 0.000 1.303 187 Y CB -1.310 36.807 38.460 -0.571 0.000 1.015 187 Y HN -0.170 nan 8.280 nan 0.000 0.547 188 L N 2.183 122.952 121.223 -0.757 0.000 2.307 188 L HA 0.439 4.781 4.340 0.003 0.000 0.282 188 L C -0.453 176.219 176.870 -0.330 0.000 1.051 188 L CA -0.580 53.953 54.840 -0.512 0.000 0.804 188 L CB 1.689 43.367 42.059 -0.634 0.000 1.197 188 L HN 0.063 nan 8.230 nan 0.000 0.431 189 I N 2.211 122.657 120.570 -0.207 0.000 2.378 189 I HA 0.421 4.593 4.170 0.003 0.000 0.291 189 I C -0.626 175.459 176.117 -0.053 0.000 0.992 189 I CA -0.315 60.943 61.300 -0.072 0.000 1.154 189 I CB 1.766 39.718 38.000 -0.079 0.000 1.315 189 I HN 0.624 nan 8.210 nan 0.000 0.448 190 C N 5.666 125.011 119.300 0.076 0.000 2.889 190 C HA 0.509 4.971 4.460 0.003 0.000 0.307 190 C C -2.654 172.441 174.990 0.175 0.000 1.251 190 C CA -1.656 57.406 59.018 0.074 0.000 1.593 190 C CB 2.032 29.822 27.740 0.082 0.000 2.104 190 C HN 0.406 nan 8.230 nan 0.000 0.476 191 P HA 0.405 nan 4.420 nan 0.000 0.271 191 P C -0.650 176.751 177.300 0.169 0.000 1.220 191 P CA 0.742 63.890 63.100 0.080 0.000 0.768 191 P CB 0.512 31.962 31.700 -0.417 0.000 0.848 192 A N 2.772 125.698 122.820 0.176 0.000 2.532 192 A HA 0.867 5.189 4.320 0.003 0.000 0.290 192 A C -0.876 176.711 177.584 0.004 0.000 1.143 192 A CA -0.386 51.585 52.037 -0.110 0.000 0.728 192 A CB 1.286 19.977 19.000 -0.516 0.000 1.317 192 A HN 0.378 nan 8.150 nan 0.000 0.414 193 T N 1.304 115.776 114.554 -0.135 0.000 2.893 193 T HA 0.441 4.793 4.350 0.003 0.000 0.293 193 T C -0.496 174.086 174.700 -0.197 0.000 1.027 193 T CA -0.378 61.680 62.100 -0.071 0.000 0.988 193 T CB 0.983 69.844 68.868 -0.012 0.000 1.043 193 T HN 0.448 nan 8.240 nan 0.000 0.461 194 I N 3.219 123.704 120.570 -0.142 0.000 2.505 194 I HA 0.177 4.349 4.170 0.003 0.000 0.287 194 I C 1.529 177.554 176.117 -0.154 0.000 1.104 194 I CA 0.347 61.528 61.300 -0.199 0.000 1.387 194 I CB 0.461 38.400 38.000 -0.102 0.000 1.404 194 I HN 0.972 nan 8.210 nan 0.000 0.528 195 G N 4.891 113.559 108.800 -0.220 0.000 2.539 195 G HA2 -0.020 3.942 3.960 0.003 0.000 0.215 195 G HA3 -0.020 3.942 3.960 0.003 0.000 0.215 195 G C 0.279 175.153 174.900 -0.044 0.000 1.141 195 G CA 0.351 45.385 45.100 -0.109 0.000 0.806 195 G HN 0.586 nan 8.290 nan 0.000 0.533 196 D N -1.736 118.608 120.400 -0.094 0.000 2.653 196 D HA 0.451 5.093 4.640 0.003 0.000 0.258 196 D C -1.514 174.806 176.300 0.034 0.000 1.252 196 D CA -0.356 53.642 54.000 -0.003 0.000 0.777 196 D CB 1.904 42.737 40.800 0.055 0.000 1.339 196 D HN -0.087 nan 8.370 nan 0.000 0.422 197 V N 2.058 122.069 119.914 0.161 0.000 2.623 197 V HA 0.528 4.650 4.120 0.003 0.000 0.304 197 V C -0.794 175.436 176.094 0.227 0.000 1.054 197 V CA -0.699 61.718 62.300 0.196 0.000 0.882 197 V CB 1.960 33.849 31.823 0.109 0.000 1.002 197 V HN 0.446 nan 8.190 nan 0.000 0.424 198 K N 3.370 123.931 120.400 0.269 0.000 2.637 198 K HA 0.639 4.961 4.320 0.003 0.000 0.248 198 K C 0.591 177.235 176.600 0.075 0.000 0.971 198 K CA -0.004 56.355 56.287 0.121 0.000 0.858 198 K CB 2.008 34.515 32.500 0.013 0.000 1.170 198 K HN 1.036 nan 8.250 nan 0.000 0.443 199 G N 3.270 112.097 108.800 0.045 0.000 2.591 199 G HA2 -0.378 3.584 3.960 0.003 0.000 0.298 199 G HA3 -0.378 3.584 3.960 0.003 0.000 0.298 199 G C 0.256 175.202 174.900 0.077 0.000 1.195 199 G CA 0.716 45.839 45.100 0.038 0.000 0.989 199 G HN 0.798 nan 8.290 nan 0.000 0.551 200 D N 1.928 122.404 120.400 0.127 0.000 2.325 200 D HA 0.214 4.856 4.640 0.003 0.000 0.225 200 D C 0.586 177.084 176.300 0.330 0.000 1.096 200 D CA 0.732 54.896 54.000 0.273 0.000 0.844 200 D CB -0.024 40.956 40.800 0.300 0.000 0.925 200 D HN 0.718 nan 8.370 nan 0.000 0.513 201 E N 0.040 120.386 120.200 0.243 0.000 2.244 201 E HA 0.525 4.877 4.350 0.003 0.000 0.266 201 E C -0.339 176.478 176.600 0.361 0.000 0.914 201 E CA -1.292 55.289 56.400 0.302 0.000 0.794 201 E CB 2.992 32.866 29.700 0.291 0.000 1.210 201 E HN 0.055 nan 8.360 nan 0.000 0.414 202 V N -1.000 119.086 119.914 0.287 0.000 2.962 202 V HA 0.449 4.571 4.120 0.003 0.000 0.313 202 V C -0.961 175.036 176.094 -0.163 0.000 1.099 202 V CA -1.005 61.318 62.300 0.039 0.000 0.971 202 V CB 1.744 33.396 31.823 -0.286 0.000 1.028 202 V HN 0.714 nan 8.190 nan 0.000 0.430 203 H N 4.323 122.942 119.070 -0.751 0.000 2.641 203 H HA 0.619 5.177 4.556 0.004 0.000 0.295 203 H C -0.573 174.291 175.328 -0.773 0.000 1.070 203 H CA -1.133 54.174 56.048 -1.236 0.000 1.257 203 H CB 0.779 29.470 29.762 -1.785 0.000 1.393 203 H HN 0.652 nan 8.280 nan 0.000 0.464 204 I N 5.451 125.425 120.570 -0.994 0.000 2.371 204 I HA 0.144 4.316 4.170 0.003 0.000 0.290 204 I C 0.632 176.099 176.117 -1.084 0.000 1.028 204 I CA -0.162 60.518 61.300 -1.033 0.000 1.345 204 I CB 0.441 37.657 38.000 -1.307 0.000 1.407 204 I HN 0.682 nan 8.210 nan 0.000 0.501 205 T N 3.413 117.461 114.554 -0.844 0.000 2.863 205 T HA 0.651 5.003 4.350 0.003 0.000 0.285 205 T C -0.686 173.687 174.700 -0.545 0.000 1.009 205 T CA -0.621 61.142 62.100 -0.562 0.000 0.989 205 T CB 1.290 69.959 68.868 -0.332 0.000 1.004 205 T HN 0.110 nan 8.240 nan 0.000 0.455 206 F N 1.590 121.518 119.950 -0.036 0.000 2.405 206 F HA 0.361 4.892 4.527 0.006 0.000 0.355 206 F C 0.466 176.369 175.800 0.171 0.000 1.121 206 F CA -0.828 57.209 58.000 0.061 0.000 1.112 206 F CB 0.843 39.857 39.000 0.024 0.000 1.126 206 F HN 0.537 nan 8.300 nan 0.000 0.481 207 D N 2.258 122.813 120.400 0.259 0.000 2.487 207 D HA 0.304 4.946 4.640 0.003 0.000 0.243 207 D C 1.125 177.510 176.300 0.141 0.000 1.154 207 D CA 1.481 55.603 54.000 0.203 0.000 0.876 207 D CB 0.691 41.630 40.800 0.232 0.000 1.161 207 D HN 0.852 nan 8.370 nan 0.000 0.478 208 G N 1.229 110.040 108.800 0.017 0.000 2.159 208 G HA2 -0.266 3.696 3.960 0.003 0.000 0.256 208 G HA3 -0.266 3.696 3.960 0.003 0.000 0.256 208 G C -0.307 174.297 174.900 -0.494 0.000 0.977 208 G CA -0.140 44.816 45.100 -0.240 0.000 0.652 208 G HN 0.453 nan 8.290 nan 0.000 0.531 209 W N 0.658 121.980 121.300 0.037 0.000 2.864 209 W HA 0.681 5.340 4.660 -0.003 0.000 0.343 209 W C 0.841 177.452 176.519 0.154 0.000 1.109 209 W CA -0.354 57.025 57.345 0.057 0.000 1.192 209 W CB 1.246 30.676 29.460 -0.051 0.000 1.426 209 W HN 0.465 nan 8.180 nan 0.000 0.529 210 S N 0.119 116.097 115.700 0.465 0.000 2.617 210 S HA 0.299 4.771 4.470 0.003 0.000 0.259 210 S C 1.267 176.060 174.600 0.323 0.000 1.301 210 S CA 0.053 58.443 58.200 0.317 0.000 0.984 210 S CB 0.767 64.119 63.200 0.252 0.000 0.954 210 S HN 0.860 nan 8.310 nan 0.000 0.572 211 G N -0.214 108.703 108.800 0.194 0.000 2.586 211 G HA2 0.101 4.063 3.960 0.003 0.000 0.215 211 G HA3 0.101 4.063 3.960 0.003 0.000 0.215 211 G C 1.353 176.322 174.900 0.114 0.000 1.128 211 G CA 0.508 45.701 45.100 0.155 0.000 0.774 211 G HN 1.117 nan 8.290 nan 0.000 0.543 212 A N 0.212 123.064 122.820 0.053 0.000 2.070 212 A HA 0.162 4.484 4.320 0.003 0.000 0.220 212 A C 1.699 179.054 177.584 -0.382 0.000 1.159 212 A CA 0.791 52.712 52.037 -0.195 0.000 0.656 212 A CB -0.353 18.437 19.000 -0.351 0.000 0.800 212 A HN 0.357 nan 8.150 nan 0.000 0.453 213 F N 0.190 120.197 119.950 0.096 0.000 2.695 213 F HA 0.174 4.702 4.527 0.002 0.000 0.303 213 F C 0.125 176.071 175.800 0.243 0.000 1.091 213 F CA -0.960 57.090 58.000 0.083 0.000 1.300 213 F CB 0.039 38.978 39.000 -0.103 0.000 1.071 213 F HN 0.003 nan 8.300 nan 0.000 0.578 214 D N 0.314 120.856 120.400 0.236 0.000 2.361 214 D HA 0.185 4.827 4.640 0.003 0.000 0.239 214 D C -0.484 175.895 176.300 0.131 0.000 1.200 214 D CA 0.782 54.780 54.000 -0.004 0.000 0.915 214 D CB 0.469 41.214 40.800 -0.092 0.000 1.170 214 D HN 0.220 nan 8.370 nan 0.000 0.444 215 Y N -2.859 117.384 120.300 -0.095 0.000 2.583 215 Y HA 0.460 5.011 4.550 0.002 0.000 0.330 215 Y C -2.057 173.848 175.900 0.008 0.000 1.185 215 Y CA -1.626 56.510 58.100 0.059 0.000 1.107 215 Y CB 0.045 38.566 38.460 0.101 0.000 1.344 215 Y HN 0.304 nan 8.280 nan 0.000 0.463 216 W N 2.687 124.222 121.300 0.391 0.000 2.438 216 W HA 0.692 5.355 4.660 0.004 0.000 0.324 216 W C -0.284 176.393 176.519 0.264 0.000 1.119 216 W CA -0.038 57.468 57.345 0.268 0.000 1.221 216 W CB 1.840 31.402 29.460 0.171 0.000 1.253 216 W HN 1.028 nan 8.180 nan 0.000 0.555 217 C N 1.062 120.607 119.300 0.407 0.000 3.288 217 C HA 0.570 5.032 4.460 0.003 0.000 0.318 217 C C -0.585 174.508 174.990 0.171 0.000 1.356 217 C CA -1.597 57.575 59.018 0.257 0.000 1.359 217 C CB 1.087 28.979 27.740 0.254 0.000 1.688 217 C HN 0.544 nan 8.230 nan 0.000 0.467 218 K N 1.251 121.705 120.400 0.089 0.000 2.355 218 K HA 0.117 4.439 4.320 0.003 0.000 0.270 218 K C 0.847 177.453 176.600 0.009 0.000 1.003 218 K CA 0.074 56.389 56.287 0.047 0.000 0.957 218 K CB 0.253 32.719 32.500 -0.056 0.000 0.939 218 K HN 1.010 nan 8.250 nan 0.000 0.482 219 Y N 0.634 120.957 120.300 0.038 0.000 2.384 219 Y HA -0.147 4.405 4.550 0.003 0.000 0.289 219 Y C 0.893 176.850 175.900 0.094 0.000 1.152 219 Y CA 1.308 59.439 58.100 0.052 0.000 1.258 219 Y CB -0.273 38.309 38.460 0.202 0.000 0.979 219 Y HN 0.563 nan 8.280 nan 0.000 0.549 220 D N 0.322 120.367 120.400 -0.593 0.000 2.395 220 D HA 0.068 4.710 4.640 0.003 0.000 0.226 220 D C 0.262 176.443 176.300 -0.198 0.000 1.146 220 D CA 0.066 53.820 54.000 -0.410 0.000 0.830 220 D CB -0.343 40.092 40.800 -0.609 0.000 0.958 220 D HN 0.244 nan 8.370 nan 0.000 0.501 221 S N 0.410 116.026 115.700 -0.141 0.000 2.560 221 S HA 0.032 4.504 4.470 0.003 0.000 0.284 221 S C 1.146 175.656 174.600 -0.150 0.000 1.327 221 S CA -0.434 57.701 58.200 -0.108 0.000 1.055 221 S CB 0.732 63.895 63.200 -0.062 0.000 0.868 221 S HN 0.071 nan 8.310 nan 0.000 0.506 222 R N 2.400 122.806 120.500 -0.156 0.000 2.310 222 R HA 0.117 4.459 4.340 0.003 0.000 0.202 222 R C 0.087 176.134 176.300 -0.422 0.000 0.933 222 R CA 0.242 56.197 56.100 -0.241 0.000 1.054 222 R CB -0.486 29.752 30.300 -0.102 0.000 0.985 222 R HN 0.639 nan 8.270 nan 0.000 0.489 223 D N 0.807 121.021 120.400 -0.311 0.000 2.349 223 D HA 0.098 4.740 4.640 0.003 0.000 0.214 223 D C 0.858 176.958 176.300 -0.333 0.000 1.063 223 D CA 0.208 54.062 54.000 -0.244 0.000 0.847 223 D CB 0.479 41.259 40.800 -0.033 0.000 0.933 223 D HN 0.313 nan 8.370 nan 0.000 0.513 224 I N -2.617 117.627 120.570 -0.543 0.000 2.569 224 I HA 0.622 4.794 4.170 0.003 0.000 0.296 224 I C -1.124 174.628 176.117 -0.607 0.000 1.028 224 I CA -0.975 60.161 61.300 -0.274 0.000 1.082 224 I CB 1.742 39.742 38.000 0.000 0.000 1.264 224 I HN -0.401 nan 8.210 nan 0.000 0.429 225 F N 3.364 123.227 119.950 -0.146 0.000 2.613 225 F HA 0.675 5.204 4.527 0.004 0.000 0.314 225 F C -2.532 172.694 175.800 -0.956 0.000 1.075 225 F CA -2.495 55.098 58.000 -0.679 0.000 0.945 225 F CB 1.703 40.246 39.000 -0.762 0.000 1.310 225 F HN 0.294 nan 8.300 nan 0.000 0.467 226 P HA 0.199 nan 4.420 nan 0.000 0.274 226 P C -0.809 176.337 177.300 -0.258 0.000 1.231 226 P CA -0.224 62.387 63.100 -0.815 0.000 0.790 226 P CB 0.792 32.150 31.700 -0.569 0.000 0.951 227 A N 1.788 124.395 122.820 -0.355 0.000 2.546 227 A HA 0.401 4.723 4.320 0.003 0.000 0.243 227 A C 1.461 178.863 177.584 -0.305 0.000 1.063 227 A CA 0.947 52.571 52.037 -0.689 0.000 0.757 227 A CB -1.519 16.556 19.000 -1.541 0.000 0.991 227 A HN 0.883 nan 8.150 nan 0.000 0.503 228 G N 0.838 109.644 108.800 0.011 0.000 2.218 228 G HA2 -0.253 3.709 3.960 0.003 0.000 0.216 228 G HA3 -0.253 3.709 3.960 0.003 0.000 0.216 228 G C 1.009 176.008 174.900 0.164 0.000 0.994 228 G CA 0.605 45.795 45.100 0.151 0.000 0.637 228 G HN 1.061 nan 8.290 nan 0.000 0.505 229 W N 1.016 122.310 121.300 -0.010 0.000 2.355 229 W HA -0.163 4.498 4.660 0.002 0.000 0.309 229 W C 2.284 178.761 176.519 -0.070 0.000 1.206 229 W CA 2.151 59.462 57.345 -0.056 0.000 1.284 229 W CB -0.783 28.614 29.460 -0.104 0.000 1.145 229 W HN 0.359 nan 8.180 nan 0.000 0.502 230 C N 1.393 120.793 119.300 0.167 0.000 2.413 230 C HA -0.223 4.239 4.460 0.003 0.000 0.276 230 C C 2.984 177.962 174.990 -0.020 0.000 1.248 230 C CA 1.734 60.777 59.018 0.040 0.000 1.742 230 C CB -1.369 26.426 27.740 0.092 0.000 2.017 230 C HN 0.429 nan 8.230 nan 0.000 0.481 231 R N 0.850 121.382 120.500 0.054 0.000 2.092 231 R HA -0.039 4.303 4.340 0.003 0.000 0.231 231 R C 2.003 178.274 176.300 -0.048 0.000 1.119 231 R CA 1.392 57.513 56.100 0.034 0.000 0.970 231 R CB -0.755 29.610 30.300 0.108 0.000 0.864 231 R HN 0.423 nan 8.270 nan 0.000 0.440 232 L N 1.837 122.996 121.223 -0.108 0.000 2.156 232 L HA -0.059 4.283 4.340 0.003 0.000 0.208 232 L C 1.978 178.688 176.870 -0.267 0.000 1.095 232 L CA 1.775 56.508 54.840 -0.179 0.000 0.770 232 L CB -0.170 41.757 42.059 -0.219 0.000 0.914 232 L HN 0.503 nan 8.230 nan 0.000 0.439 233 T N -4.820 109.512 114.554 -0.370 0.000 3.069 233 T HA 0.217 4.569 4.350 0.003 0.000 0.252 233 T C 1.274 175.860 174.700 -0.189 0.000 1.053 233 T CA 0.360 62.240 62.100 -0.367 0.000 0.964 233 T CB 0.606 69.109 68.868 -0.608 0.000 1.005 233 T HN 0.380 nan 8.240 nan 0.000 0.532 234 G N 1.276 109.998 108.800 -0.132 0.000 2.176 234 G HA2 -0.213 3.749 3.960 0.003 0.000 0.252 234 G HA3 -0.213 3.749 3.960 0.003 0.000 0.252 234 G C -0.237 174.634 174.900 -0.048 0.000 1.024 234 G CA 0.199 45.258 45.100 -0.067 0.000 0.755 234 G HN 0.634 nan 8.290 nan 0.000 0.507 235 D N -1.056 119.308 120.400 -0.059 0.000 2.506 235 D HA 0.586 5.228 4.640 0.003 0.000 0.272 235 D C 0.514 176.803 176.300 -0.019 0.000 1.214 235 D CA -0.354 53.627 54.000 -0.032 0.000 1.067 235 D CB 1.590 42.369 40.800 -0.035 0.000 1.117 235 D HN 0.103 nan 8.370 nan 0.000 0.578 236 V N 2.147 122.046 119.914 -0.025 0.000 2.370 236 V HA 0.284 4.406 4.120 0.003 0.000 0.283 236 V C -0.127 175.937 176.094 -0.050 0.000 1.023 236 V CA -0.729 61.553 62.300 -0.029 0.000 0.857 236 V CB 1.258 33.064 31.823 -0.029 0.000 0.985 236 V HN 0.311 nan 8.190 nan 0.000 0.443 237 L N 5.479 126.674 121.223 -0.047 0.000 2.296 237 L HA 0.550 4.892 4.340 0.003 0.000 0.286 237 L C 0.164 176.934 176.870 -0.166 0.000 1.023 237 L CA 0.073 54.860 54.840 -0.088 0.000 0.812 237 L CB 1.485 43.514 42.059 -0.049 0.000 1.223 237 L HN 0.558 nan 8.230 nan 0.000 0.421 238 Q N 5.227 124.912 119.800 -0.193 0.000 2.394 238 Q HA 0.328 4.670 4.340 0.003 0.000 0.248 238 Q C -2.206 173.593 176.000 -0.334 0.000 0.992 238 Q CA -1.589 54.091 55.803 -0.204 0.000 0.888 238 Q CB 0.295 28.927 28.738 -0.177 0.000 1.257 238 Q HN 0.482 nan 8.270 nan 0.000 0.462 239 P HA 0.253 nan 4.420 nan 0.000 0.276 239 P C -2.367 174.732 177.300 -0.335 0.000 1.252 239 P CA -1.355 61.512 63.100 -0.389 0.000 0.802 239 P CB -0.205 31.378 31.700 -0.194 0.000 1.035 240 P HA 0.118 nan 4.420 nan 0.000 0.270 240 P C 0.338 177.530 177.300 -0.181 0.000 1.223 240 P CA 0.177 63.125 63.100 -0.253 0.000 0.785 240 P CB 0.203 31.744 31.700 -0.265 0.000 0.923 241 G N -0.317 108.293 108.800 -0.316 0.000 2.572 241 G HA2 0.317 4.279 3.960 0.003 0.000 0.261 241 G HA3 0.317 4.279 3.960 0.003 0.000 0.261 241 G C 0.695 175.260 174.900 -0.558 0.000 1.197 241 G CA -0.242 44.330 45.100 -0.879 0.000 0.870 241 G HN 0.529 nan 8.290 nan 0.000 0.548 242 T N -2.226 112.004 114.554 -0.540 0.000 3.235 242 T HA 0.365 4.717 4.350 0.003 0.000 0.251 242 T C 0.829 175.373 174.700 -0.261 0.000 1.060 242 T CA -0.077 61.840 62.100 -0.305 0.000 0.949 242 T CB -0.103 68.631 68.868 -0.224 0.000 1.020 242 T HN 0.248 nan 8.240 nan 0.000 0.564 243 S N 0.000 115.503 115.700 -0.329 0.000 2.498 243 S HA 0.000 4.472 4.470 0.003 0.000 0.327 243 S CA 0.000 58.080 58.200 -0.200 0.000 1.107 243 S CB 0.000 63.082 63.200 -0.197 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517