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 2x9s_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKHGKRYRAL LEKVDPNKVY TIDEAARLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTMGP SVRINPHS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.107 63.100 0.011 0.000 0.800 2 P CB 0.000 31.704 31.700 0.006 0.000 0.726 3 K N -0.392 119.994 120.400 -0.023 0.000 2.443 3 K HA 0.218 4.538 4.320 -0.000 0.000 0.200 3 K C 0.187 176.827 176.600 0.066 0.000 1.278 3 K CA 0.809 57.047 56.287 -0.082 0.000 0.925 3 K CB 0.797 33.132 32.500 -0.276 0.000 1.225 3 K HN 0.558 nan 8.250 nan 0.000 0.514 4 H N -1.836 117.276 119.070 0.071 0.000 2.941 4 H HA 0.462 5.018 4.556 -0.000 0.000 0.344 4 H C -0.387 175.004 175.328 0.105 0.000 1.235 4 H CA -1.165 54.941 56.048 0.096 0.000 1.149 4 H CB 1.812 31.711 29.762 0.228 0.000 1.885 4 H HN 0.115 nan 8.280 nan 0.000 0.558 5 G N 0.385 109.334 108.800 0.247 0.000 2.425 5 G HA2 0.063 4.023 3.960 -0.000 0.000 0.302 5 G HA3 0.063 4.023 3.960 -0.000 0.000 0.302 5 G C 0.690 175.702 174.900 0.187 0.000 1.159 5 G CA -0.417 44.781 45.100 0.163 0.000 0.865 5 G HN 0.498 nan 8.290 nan 0.000 0.515 6 K N 0.461 120.932 120.400 0.118 0.000 2.147 6 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 6 K C 2.230 178.882 176.600 0.087 0.000 1.049 6 K CA 0.475 56.815 56.287 0.087 0.000 0.936 6 K CB -0.123 32.407 32.500 0.050 0.000 0.722 6 K HN 0.471 nan 8.250 nan 0.000 0.446 7 R N 0.350 120.909 120.500 0.099 0.000 2.226 7 R HA -0.213 4.127 4.340 -0.000 0.000 0.246 7 R C 1.784 178.164 176.300 0.133 0.000 1.161 7 R CA 1.462 57.619 56.100 0.095 0.000 0.997 7 R CB -0.453 29.903 30.300 0.093 0.000 0.870 7 R HN 0.393 nan 8.270 nan 0.000 0.465 8 Y N -0.095 120.222 120.300 0.029 0.000 2.441 8 Y HA 0.139 4.689 4.550 -0.000 0.000 0.288 8 Y C 2.260 178.187 175.900 0.044 0.000 1.118 8 Y CA 0.767 58.882 58.100 0.025 0.000 1.215 8 Y CB -0.270 38.194 38.460 0.006 0.000 1.118 8 Y HN -0.101 nan 8.280 nan 0.000 0.547 9 R N 0.417 120.853 120.500 -0.107 0.000 2.170 9 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 9 R C 1.989 178.187 176.300 -0.170 0.000 1.145 9 R CA 1.288 57.284 56.100 -0.174 0.000 0.984 9 R CB -0.310 29.977 30.300 -0.021 0.000 0.869 9 R HN 0.457 nan 8.270 nan 0.000 0.455 10 A N 0.259 123.014 122.820 -0.109 0.000 2.021 10 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 10 A C 1.986 179.513 177.584 -0.095 0.000 1.163 10 A CA 0.463 52.455 52.037 -0.075 0.000 0.676 10 A CB -0.108 18.874 19.000 -0.029 0.000 0.818 10 A HN 0.294 nan 8.150 nan 0.000 0.453 11 L N -0.513 120.629 121.223 -0.134 0.000 2.291 11 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 11 L C 1.686 178.467 176.870 -0.149 0.000 1.120 11 L CA 0.426 55.200 54.840 -0.110 0.000 0.799 11 L CB -0.424 41.602 42.059 -0.056 0.000 0.925 11 L HN 0.313 nan 8.230 nan 0.000 0.446 12 L N -0.096 120.979 121.223 -0.247 0.000 2.675 12 L HA -0.059 4.281 4.340 -0.000 0.000 0.238 12 L C 1.893 178.706 176.870 -0.094 0.000 1.155 12 L CA 0.182 54.906 54.840 -0.194 0.000 0.881 12 L CB -0.267 41.636 42.059 -0.259 0.000 1.008 12 L HN 0.267 nan 8.230 nan 0.000 0.443 13 E N 0.316 120.470 120.200 -0.076 0.000 2.340 13 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 13 E C 0.583 177.173 176.600 -0.018 0.000 0.996 13 E CA 0.508 56.885 56.400 -0.039 0.000 0.869 13 E CB 0.271 29.951 29.700 -0.034 0.000 0.835 13 E HN 0.300 nan 8.360 nan 0.000 0.493 14 K N 0.583 120.969 120.400 -0.024 0.000 3.167 14 K HA 0.216 4.536 4.320 -0.000 0.000 0.208 14 K C -0.670 175.918 176.600 -0.020 0.000 1.159 14 K CA -0.139 56.144 56.287 -0.006 0.000 1.018 14 K CB 1.318 33.812 32.500 -0.010 0.000 0.927 14 K HN -0.133 nan 8.250 nan 0.000 0.476 15 V N -2.382 117.527 119.914 -0.008 0.000 2.818 15 V HA 0.239 4.359 4.120 -0.000 0.000 0.256 15 V C -0.938 175.192 176.094 0.060 0.000 0.925 15 V CA -1.173 61.107 62.300 -0.033 0.000 0.908 15 V CB 0.871 32.647 31.823 -0.078 0.000 1.052 15 V HN 0.158 nan 8.190 nan 0.000 0.498 16 D N 7.242 127.751 120.400 0.182 0.000 2.581 16 D HA 0.166 4.806 4.640 -0.000 0.000 0.238 16 D C -0.207 176.181 176.300 0.147 0.000 1.145 16 D CA -0.401 53.699 54.000 0.167 0.000 0.866 16 D CB 1.579 42.496 40.800 0.195 0.000 1.151 16 D HN 0.452 nan 8.370 nan 0.000 0.500 17 P HA -0.168 nan 4.420 nan 0.000 0.218 17 P C -0.368 176.987 177.300 0.091 0.000 1.146 17 P CA 1.038 64.191 63.100 0.089 0.000 0.813 17 P CB 0.039 31.780 31.700 0.068 0.000 0.778 18 N N -0.421 118.327 118.700 0.080 0.000 2.727 18 N HA 0.252 4.992 4.740 -0.000 0.000 0.252 18 N C -0.717 174.817 175.510 0.040 0.000 1.283 18 N CA -0.339 52.746 53.050 0.058 0.000 0.782 18 N CB 1.385 39.895 38.487 0.038 0.000 1.199 18 N HN -0.133 nan 8.380 nan 0.000 0.520 19 K N 1.504 121.942 120.400 0.063 0.000 2.580 19 K HA 0.207 4.527 4.320 -0.000 0.000 0.258 19 K C -1.699 174.885 176.600 -0.027 0.000 0.936 19 K CA -0.372 55.887 56.287 -0.046 0.000 0.852 19 K CB 2.469 34.880 32.500 -0.148 0.000 1.329 19 K HN 0.158 nan 8.250 nan 0.000 0.430 20 V N 4.920 124.755 119.914 -0.131 0.000 2.498 20 V HA 0.410 4.530 4.120 -0.000 0.000 0.279 20 V C -0.492 175.506 176.094 -0.161 0.000 1.048 20 V CA -0.409 61.866 62.300 -0.041 0.000 0.967 20 V CB 0.441 32.236 31.823 -0.046 0.000 0.988 20 V HN 0.531 nan 8.190 nan 0.000 0.473 21 Y N 1.671 121.945 120.300 -0.042 0.000 2.528 21 Y HA 0.607 5.157 4.550 -0.000 0.000 0.335 21 Y C 0.924 176.817 175.900 -0.011 0.000 1.093 21 Y CA -0.955 57.131 58.100 -0.023 0.000 1.134 21 Y CB 1.603 40.050 38.460 -0.022 0.000 1.253 21 Y HN 0.753 nan 8.280 nan 0.000 0.478 22 T N -2.271 112.369 114.554 0.143 0.000 2.814 22 T HA 0.396 4.746 4.350 -0.000 0.000 0.284 22 T C 0.798 175.555 174.700 0.095 0.000 0.998 22 T CA -0.568 61.588 62.100 0.092 0.000 0.935 22 T CB 0.483 69.387 68.868 0.059 0.000 1.167 22 T HN 0.551 nan 8.240 nan 0.000 0.545 23 I N 0.472 121.084 120.570 0.070 0.000 3.646 23 I HA 0.083 4.253 4.170 -0.000 0.000 0.301 23 I C 0.817 176.965 176.117 0.052 0.000 1.276 23 I CA 0.409 61.744 61.300 0.060 0.000 1.254 23 I CB -0.342 37.690 38.000 0.054 0.000 1.020 23 I HN 0.603 nan 8.210 nan 0.000 0.473 24 D N 0.005 120.438 120.400 0.056 0.000 2.461 24 D HA -0.059 4.581 4.640 -0.000 0.000 0.266 24 D C 1.753 178.088 176.300 0.059 0.000 1.085 24 D CA 0.282 54.311 54.000 0.048 0.000 0.887 24 D CB 0.324 41.148 40.800 0.039 0.000 1.309 24 D HN 0.325 nan 8.370 nan 0.000 0.498 25 E N 0.902 121.152 120.200 0.083 0.000 2.285 25 E HA 0.005 4.355 4.350 -0.000 0.000 0.194 25 E C 1.442 178.128 176.600 0.144 0.000 0.997 25 E CA 0.635 57.107 56.400 0.120 0.000 0.845 25 E CB 0.325 30.112 29.700 0.146 0.000 0.782 25 E HN 0.120 nan 8.360 nan 0.000 0.491 26 A N 0.252 123.136 122.820 0.106 0.000 2.127 26 A HA 0.440 4.760 4.320 -0.000 0.000 0.204 26 A C 2.129 179.713 177.584 0.001 0.000 1.243 26 A CA 0.579 52.628 52.037 0.020 0.000 0.887 26 A CB 0.012 19.002 19.000 -0.017 0.000 0.933 26 A HN 0.272 nan 8.150 nan 0.000 0.479 27 A N 1.448 124.282 122.820 0.024 0.000 2.024 27 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 27 A C 2.151 179.744 177.584 0.014 0.000 1.164 27 A CA 1.776 53.824 52.037 0.018 0.000 0.643 27 A CB -0.462 18.556 19.000 0.031 0.000 0.806 27 A HN 0.679 nan 8.150 nan 0.000 0.451 28 R N -1.252 119.260 120.500 0.019 0.000 2.223 28 R HA 0.351 4.691 4.340 -0.000 0.000 0.198 28 R C 1.678 177.981 176.300 0.005 0.000 0.984 28 R CA 0.645 56.754 56.100 0.016 0.000 1.018 28 R CB -0.434 29.880 30.300 0.023 0.000 0.945 28 R HN 0.379 nan 8.270 nan 0.000 0.479 29 L N 1.219 122.440 121.223 -0.004 0.000 2.554 29 L HA 0.117 4.457 4.340 -0.000 0.000 0.226 29 L C 1.282 178.126 176.870 -0.043 0.000 1.137 29 L CA 0.155 54.980 54.840 -0.025 0.000 0.863 29 L CB 0.474 42.507 42.059 -0.043 0.000 0.985 29 L HN 0.063 nan 8.230 nan 0.000 0.451 30 V N -0.795 119.097 119.914 -0.036 0.000 2.992 30 V HA -0.076 4.044 4.120 -0.000 0.000 0.250 30 V C 2.182 178.258 176.094 -0.030 0.000 1.090 30 V CA 0.798 63.075 62.300 -0.038 0.000 1.101 30 V CB -0.097 31.704 31.823 -0.037 0.000 0.743 30 V HN 0.273 nan 8.190 nan 0.000 0.468 31 K N 1.289 121.677 120.400 -0.019 0.000 2.487 31 K HA -0.056 4.264 4.320 -0.000 0.000 0.192 31 K C 1.644 178.234 176.600 -0.015 0.000 1.027 31 K CA 0.954 57.233 56.287 -0.014 0.000 1.054 31 K CB 0.285 32.788 32.500 0.005 0.000 0.824 31 K HN 0.791 nan 8.250 nan 0.000 0.510 32 E N -0.847 119.344 120.200 -0.016 0.000 2.490 32 E HA 0.052 4.402 4.350 -0.000 0.000 0.209 32 E C 1.146 177.738 176.600 -0.014 0.000 0.971 32 E CA -0.090 56.302 56.400 -0.013 0.000 0.988 32 E CB 0.067 29.762 29.700 -0.008 0.000 1.029 32 E HN 0.096 nan 8.360 nan 0.000 0.496 33 L N 1.027 122.239 121.223 -0.017 0.000 2.700 33 L HA 0.404 4.744 4.340 -0.000 0.000 0.234 33 L C 0.875 177.745 176.870 -0.000 0.000 1.156 33 L CA -0.146 54.690 54.840 -0.007 0.000 0.946 33 L CB 0.710 42.763 42.059 -0.009 0.000 1.216 33 L HN 0.144 nan 8.230 nan 0.000 0.493 34 A N 0.523 123.330 122.820 -0.022 0.000 3.245 34 A HA 0.277 4.597 4.320 -0.000 0.000 0.282 34 A C 0.874 178.431 177.584 -0.046 0.000 1.417 34 A CA -0.326 51.683 52.037 -0.047 0.000 1.149 34 A CB -0.730 18.217 19.000 -0.088 0.000 1.155 34 A HN 0.251 nan 8.150 nan 0.000 0.602 35 T N -0.785 113.765 114.554 -0.007 0.000 3.945 35 T HA 0.588 4.938 4.350 -0.000 0.000 0.306 35 T C 0.265 174.984 174.700 0.032 0.000 1.475 35 T CA 0.292 62.397 62.100 0.008 0.000 1.177 35 T CB -0.075 68.806 68.868 0.021 0.000 1.272 35 T HN 0.723 nan 8.240 nan 0.000 0.930 36 A N 1.976 124.806 122.820 0.016 0.000 2.346 36 A HA 0.684 5.004 4.320 -0.000 0.000 0.313 36 A C 0.748 178.409 177.584 0.128 0.000 1.140 36 A CA -1.156 50.946 52.037 0.109 0.000 0.826 36 A CB 1.230 20.326 19.000 0.159 0.000 1.332 36 A HN 0.509 nan 8.150 nan 0.000 0.457 37 K N -0.251 120.289 120.400 0.233 0.000 2.522 37 K HA 0.183 4.503 4.320 -0.000 0.000 0.194 37 K C -0.804 175.958 176.600 0.270 0.000 1.026 37 K CA 0.336 56.733 56.287 0.184 0.000 1.119 37 K CB -0.405 32.172 32.500 0.129 0.000 0.856 37 K HN 0.545 nan 8.250 nan 0.000 0.513 38 F N -2.534 117.419 119.950 0.005 0.000 2.664 38 F HA 0.388 4.915 4.527 -0.000 0.000 0.317 38 F C -1.020 174.785 175.800 0.007 0.000 1.108 38 F CA -2.028 55.975 58.000 0.005 0.000 0.957 38 F CB 0.756 39.757 39.000 0.000 0.000 1.365 38 F HN -0.293 nan 8.300 nan 0.000 0.475 39 D N 2.318 122.616 120.400 -0.171 0.000 2.374 39 D HA 0.130 4.770 4.640 -0.000 0.000 0.240 39 D C -0.181 175.813 176.300 -0.509 0.000 1.229 39 D CA 0.260 54.096 54.000 -0.272 0.000 0.895 39 D CB 0.547 41.312 40.800 -0.058 0.000 1.046 39 D HN 0.687 nan 8.370 nan 0.000 0.498 40 E N 0.997 120.740 120.200 -0.763 0.000 2.585 40 E HA 0.180 4.530 4.350 -0.000 0.000 0.256 40 E C -0.101 176.330 176.600 -0.283 0.000 1.383 40 E CA -0.090 55.911 56.400 -0.666 0.000 1.029 40 E CB 0.624 29.985 29.700 -0.565 0.000 1.044 40 E HN 0.198 nan 8.360 nan 0.000 0.595 41 T N 0.856 115.298 114.554 -0.186 0.000 2.892 41 T HA 0.246 4.596 4.350 -0.000 0.000 0.311 41 T C -0.702 173.906 174.700 -0.153 0.000 1.033 41 T CA -0.609 61.393 62.100 -0.164 0.000 0.991 41 T CB 0.787 69.587 68.868 -0.114 0.000 0.981 41 T HN 0.126 nan 8.240 nan 0.000 0.457 42 V N 5.421 125.227 119.914 -0.180 0.000 2.485 42 V HA 0.207 4.327 4.120 -0.000 0.000 0.287 42 V C 0.689 176.687 176.094 -0.160 0.000 1.022 42 V CA -0.056 62.158 62.300 -0.144 0.000 1.067 42 V CB -0.195 31.545 31.823 -0.137 0.000 0.967 42 V HN 0.878 nan 8.190 nan 0.000 0.479 43 E N 4.511 124.632 120.200 -0.133 0.000 2.320 43 E HA 0.817 5.167 4.350 -0.000 0.000 0.264 43 E C -1.680 174.823 176.600 -0.161 0.000 0.923 43 E CA -0.993 55.297 56.400 -0.184 0.000 0.796 43 E CB 2.445 32.014 29.700 -0.217 0.000 1.262 43 E HN 0.268 nan 8.360 nan 0.000 0.428 44 V N 1.393 121.205 119.914 -0.170 0.000 2.588 44 V HA 0.318 4.438 4.120 -0.000 0.000 0.304 44 V C -0.880 175.142 176.094 -0.121 0.000 1.042 44 V CA -0.846 61.429 62.300 -0.041 0.000 0.877 44 V CB 1.529 33.433 31.823 0.135 0.000 0.996 44 V HN 0.634 nan 8.190 nan 0.000 0.425 45 H N 3.051 122.225 119.070 0.174 0.000 2.547 45 H HA 0.821 5.377 4.556 -0.000 0.000 0.342 45 H C -0.260 175.134 175.328 0.111 0.000 1.048 45 H CA -0.247 55.885 56.048 0.141 0.000 1.204 45 H CB 2.155 31.997 29.762 0.132 0.000 1.493 45 H HN 0.848 nan 8.280 nan 0.000 0.511 46 A N 3.047 125.950 122.820 0.138 0.000 2.422 46 A HA 0.453 4.773 4.320 -0.000 0.000 0.302 46 A C -0.596 176.963 177.584 -0.041 0.000 1.041 46 A CA -0.830 51.244 52.037 0.062 0.000 0.708 46 A CB 1.880 20.882 19.000 0.003 0.000 1.257 46 A HN 0.453 nan 8.150 nan 0.000 0.414 47 K N 1.457 121.837 120.400 -0.034 0.000 2.258 47 K HA 0.577 4.897 4.320 -0.000 0.000 0.284 47 K C -1.167 175.343 176.600 -0.150 0.000 1.051 47 K CA -0.187 56.048 56.287 -0.087 0.000 0.923 47 K CB 0.257 32.728 32.500 -0.047 0.000 1.046 47 K HN 0.478 nan 8.250 nan 0.000 0.474 48 L N 3.113 124.205 121.223 -0.219 0.000 2.312 48 L HA 0.382 4.721 4.340 -0.000 0.000 0.281 48 L C 1.065 177.803 176.870 -0.221 0.000 1.070 48 L CA 0.136 54.769 54.840 -0.345 0.000 0.805 48 L CB 1.703 43.465 42.059 -0.495 0.000 1.174 48 L HN 0.828 nan 8.230 nan 0.000 0.434 49 G N 4.081 112.765 108.800 -0.194 0.000 3.316 49 G HA2 0.450 4.410 3.960 -0.000 0.000 0.255 49 G HA3 0.450 4.410 3.960 -0.000 0.000 0.255 49 G C -0.216 174.687 174.900 0.006 0.000 0.880 49 G CA 0.056 45.121 45.100 -0.058 0.000 1.956 49 G HN 0.427 nan 8.290 nan 0.000 0.634 50 I N -3.020 117.540 120.570 -0.016 0.000 3.108 50 I HA 0.622 4.792 4.170 -0.000 0.000 0.312 50 I C -0.929 175.199 176.117 0.018 0.000 1.095 50 I CA -2.607 58.719 61.300 0.043 0.000 1.000 50 I CB 1.797 39.846 38.000 0.081 0.000 1.229 50 I HN -0.069 nan 8.210 nan 0.000 0.454 51 D N 3.644 124.063 120.400 0.031 0.000 2.277 51 D HA 0.409 5.049 4.640 -0.000 0.000 0.249 51 D C -1.735 174.574 176.300 0.014 0.000 1.134 51 D CA -1.854 52.157 54.000 0.018 0.000 0.863 51 D CB 1.465 42.278 40.800 0.021 0.000 1.143 51 D HN 0.393 nan 8.370 nan 0.000 0.458 52 P HA -0.216 nan 4.420 nan 0.000 0.202 52 P C 1.079 178.385 177.300 0.010 0.000 1.171 52 P CA 1.058 64.160 63.100 0.003 0.000 0.925 52 P CB -0.041 31.658 31.700 -0.001 0.000 0.760 53 R N -0.551 119.955 120.500 0.008 0.000 2.417 53 R HA -0.091 4.249 4.340 -0.000 0.000 0.220 53 R C 0.733 177.040 176.300 0.013 0.000 1.128 53 R CA 0.712 56.819 56.100 0.010 0.000 1.048 53 R CB -1.378 28.927 30.300 0.008 0.000 0.835 53 R HN 0.061 nan 8.270 nan 0.000 0.483 54 R N 2.311 122.821 120.500 0.016 0.000 2.435 54 R HA 0.011 4.351 4.340 -0.000 0.000 0.325 54 R C 0.924 177.237 176.300 0.022 0.000 1.149 54 R CA 0.257 56.369 56.100 0.020 0.000 0.995 54 R CB 0.079 30.395 30.300 0.026 0.000 1.008 54 R HN 0.258 nan 8.270 nan 0.000 0.470 55 S N 2.184 117.895 115.700 0.018 0.000 2.372 55 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 55 S C 0.859 175.472 174.600 0.022 0.000 1.044 55 S CA 1.930 60.141 58.200 0.019 0.000 1.050 55 S CB 0.048 63.257 63.200 0.015 0.000 0.901 55 S HN 0.716 nan 8.310 nan 0.000 0.447 56 D N 0.690 121.103 120.400 0.022 0.000 3.071 56 D HA 0.239 4.879 4.640 -0.000 0.000 0.259 56 D C 0.167 176.485 176.300 0.030 0.000 1.331 56 D CA -0.175 53.839 54.000 0.023 0.000 0.861 56 D CB 0.023 40.833 40.800 0.016 0.000 1.059 56 D HN 0.529 nan 8.370 nan 0.000 0.486 167 D N 1.976 122.375 120.400 -0.003 0.000 2.105 167 D HA 0.067 4.707 4.640 -0.000 0.000 0.277 167 D C 0.764 177.072 176.300 0.012 0.000 1.144 167 D CA 0.313 54.334 54.000 0.034 0.000 1.004 167 D CB 0.347 41.193 40.800 0.076 0.000 1.150 167 D HN 0.698 nan 8.370 nan 0.000 0.494 168 K N -1.510 118.899 120.400 0.014 0.000 2.593 168 K HA 0.233 4.553 4.320 -0.000 0.000 0.208 168 K C 0.256 176.856 176.600 -0.000 0.000 1.051 168 K CA -0.172 56.119 56.287 0.006 0.000 1.111 168 K CB 0.219 32.724 32.500 0.009 0.000 0.849 168 K HN 0.473 nan 8.250 nan 0.000 0.479 169 T N -4.767 109.783 114.554 -0.007 0.000 3.041 169 T HA 0.269 4.619 4.350 -0.000 0.000 0.276 169 T C 1.144 175.825 174.700 -0.031 0.000 0.948 169 T CA 0.287 62.379 62.100 -0.014 0.000 0.885 169 T CB 0.748 69.610 68.868 -0.010 0.000 1.175 169 T HN 0.343 nan 8.240 nan 0.000 0.529 170 G N 1.181 109.954 108.800 -0.045 0.000 2.141 170 G HA2 0.229 4.189 3.960 -0.000 0.000 0.195 170 G HA3 0.229 4.189 3.960 -0.000 0.000 0.195 170 G C 0.058 174.888 174.900 -0.117 0.000 1.012 170 G CA -0.258 44.797 45.100 -0.076 0.000 0.696 170 G HN 1.189 nan 8.290 nan 0.000 0.508 171 A N -0.533 122.207 122.820 -0.133 0.000 2.324 171 A HA 0.889 5.209 4.320 -0.000 0.000 0.330 171 A C -0.339 176.981 177.584 -0.441 0.000 1.165 171 A CA -0.635 51.269 52.037 -0.222 0.000 0.813 171 A CB 1.525 20.448 19.000 -0.128 0.000 1.197 171 A HN 1.126 nan 8.150 nan 0.000 0.484 172 I N 1.257 121.558 120.570 -0.449 0.000 2.562 172 I HA 0.554 4.724 4.170 -0.000 0.000 0.301 172 I C 0.145 176.028 176.117 -0.390 0.000 1.003 172 I CA -0.013 61.034 61.300 -0.422 0.000 1.127 172 I CB 1.130 38.979 38.000 -0.251 0.000 1.304 172 I HN 0.824 nan 8.210 nan 0.000 0.446 173 H N 4.681 123.875 119.070 0.208 0.000 4.337 173 H HA 0.807 5.363 4.556 -0.000 0.000 0.419 173 H C -0.297 175.133 175.328 0.170 0.000 1.241 173 H CA -0.231 55.972 56.048 0.258 0.000 0.804 173 H CB -0.252 29.702 29.762 0.320 0.000 0.983 173 H HN 0.680 nan 8.280 nan 0.000 0.755 174 A N 1.194 124.164 122.820 0.250 0.000 2.435 174 A HA -0.077 4.243 4.320 -0.000 0.000 0.686 174 A C -2.796 174.693 177.584 -0.158 0.000 0.138 174 A CA -0.093 51.978 52.037 0.056 0.000 0.024 174 A CB -1.825 17.253 19.000 0.129 0.000 3.974 174 A HN 0.409 nan 8.150 nan 0.000 0.548 175 P HA 0.638 nan 4.420 nan 0.000 0.287 175 P C -0.229 176.849 177.300 -0.369 0.000 1.270 175 P CA 0.268 63.215 63.100 -0.255 0.000 0.844 175 P CB 1.634 33.232 31.700 -0.169 0.000 1.068 176 V N -1.983 117.716 119.914 -0.359 0.000 2.811 176 V HA 0.782 4.902 4.120 -0.000 0.000 0.266 176 V C -0.257 175.622 176.094 -0.357 0.000 0.872 176 V CA -0.056 62.016 62.300 -0.379 0.000 0.992 176 V CB 0.255 31.807 31.823 -0.452 0.000 1.016 176 V HN 1.029 nan 8.190 nan 0.000 0.496 177 G N 1.691 110.212 108.800 -0.464 0.000 2.335 177 G HA2 0.253 4.213 3.960 -0.000 0.000 0.592 177 G HA3 0.253 4.213 3.960 -0.000 0.000 0.592 177 G C -1.103 173.400 174.900 -0.662 0.000 1.442 177 G CA -0.916 43.729 45.100 -0.758 0.000 0.976 177 G HN 0.443 nan 8.290 nan 0.000 0.652 178 K N -0.177 119.688 120.400 -0.890 0.000 2.520 178 K HA 0.787 5.107 4.320 -0.000 0.000 0.256 178 K C 1.198 177.691 176.600 -0.179 0.000 1.033 178 K CA -0.074 55.999 56.287 -0.356 0.000 1.007 178 K CB 1.041 33.489 32.500 -0.086 0.000 1.330 178 K HN 1.111 nan 8.250 nan 0.000 0.507 179 A N 0.333 123.088 122.820 -0.108 0.000 2.462 179 A HA 0.054 4.374 4.320 -0.000 0.000 0.261 179 A C 1.070 178.647 177.584 -0.012 0.000 1.323 179 A CA 0.540 52.524 52.037 -0.088 0.000 0.913 179 A CB -0.525 18.378 19.000 -0.161 0.000 1.028 179 A HN 0.611 nan 8.150 nan 0.000 0.511 180 S N -2.148 113.602 115.700 0.083 0.000 2.882 180 S HA 0.301 4.771 4.470 -0.000 0.000 0.258 180 S C 0.145 174.844 174.600 0.166 0.000 1.081 180 S CA -0.356 57.903 58.200 0.098 0.000 0.886 180 S CB -0.483 62.764 63.200 0.077 0.000 0.855 180 S HN 0.101 nan 8.310 nan 0.000 0.467 181 F N 4.410 124.336 119.950 -0.041 0.000 2.452 181 F HA 0.124 4.651 4.527 -0.000 0.000 0.403 181 F C -1.942 173.843 175.800 -0.026 0.000 0.972 181 F CA -0.976 57.004 58.000 -0.032 0.000 1.194 181 F CB -0.670 38.308 39.000 -0.036 0.000 0.908 181 F HN 0.131 nan 8.300 nan 0.000 0.555 182 P HA -0.048 nan 4.420 nan 0.000 0.271 182 P C -1.990 175.344 177.300 0.056 0.000 1.233 182 P CA -0.522 62.591 63.100 0.021 0.000 0.795 182 P CB 0.166 31.847 31.700 -0.031 0.000 0.936 183 P HA -0.109 nan 4.420 nan 0.000 0.222 183 P C 0.468 177.793 177.300 0.041 0.000 1.147 183 P CA 1.378 64.500 63.100 0.037 0.000 0.790 183 P CB 0.010 31.725 31.700 0.025 0.000 0.780 184 E N -1.509 118.712 120.200 0.036 0.000 2.479 184 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 184 E C 1.374 178.008 176.600 0.056 0.000 1.049 184 E CA 0.430 56.850 56.400 0.035 0.000 0.870 184 E CB -0.019 29.692 29.700 0.017 0.000 0.944 184 E HN 0.050 nan 8.360 nan 0.000 0.492 185 K N -0.544 119.912 120.400 0.093 0.000 2.348 185 K HA 0.280 4.600 4.320 -0.000 0.000 0.194 185 K C 1.259 177.965 176.600 0.177 0.000 1.052 185 K CA 0.276 56.670 56.287 0.179 0.000 1.004 185 K CB 0.515 33.191 32.500 0.294 0.000 0.873 185 K HN 0.057 nan 8.250 nan 0.000 0.523 186 L N -0.801 120.493 121.223 0.118 0.000 2.265 186 L HA 0.185 4.525 4.340 -0.000 0.000 0.195 186 L C 2.114 179.010 176.870 0.044 0.000 1.083 186 L CA 0.829 55.703 54.840 0.057 0.000 0.798 186 L CB -0.484 41.599 42.059 0.040 0.000 0.989 186 L HN 0.042 nan 8.230 nan 0.000 0.472 187 A N -0.409 122.439 122.820 0.048 0.000 2.076 187 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 187 A C 1.812 179.422 177.584 0.044 0.000 1.160 187 A CA 1.891 53.954 52.037 0.043 0.000 0.653 187 A CB -0.382 18.641 19.000 0.039 0.000 0.801 187 A HN 0.400 nan 8.150 nan 0.000 0.455 188 D N -1.467 118.962 120.400 0.048 0.000 2.324 188 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 188 D C 1.408 177.739 176.300 0.051 0.000 0.984 188 D CA 0.625 54.653 54.000 0.047 0.000 0.885 188 D CB -0.141 40.687 40.800 0.046 0.000 0.996 188 D HN 0.420 nan 8.370 nan 0.000 0.505 189 N N 0.522 119.253 118.700 0.052 0.000 2.494 189 N HA -0.022 4.718 4.740 -0.000 0.000 0.182 189 N C 1.603 177.137 175.510 0.040 0.000 1.076 189 N CA 0.198 53.270 53.050 0.038 0.000 0.908 189 N CB 0.208 38.704 38.487 0.015 0.000 0.967 189 N HN 0.016 nan 8.380 nan 0.000 0.449 190 I N 0.560 121.161 120.570 0.052 0.000 2.233 190 I HA -0.129 4.041 4.170 -0.000 0.000 0.243 190 I C 1.831 178.020 176.117 0.120 0.000 1.093 190 I CA 1.056 62.407 61.300 0.085 0.000 1.380 190 I CB -0.679 37.361 38.000 0.068 0.000 1.067 190 I HN 0.202 nan 8.210 nan 0.000 0.413 191 R N 0.697 121.247 120.500 0.083 0.000 2.189 191 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 191 R C 2.050 178.403 176.300 0.089 0.000 1.092 191 R CA 1.079 57.220 56.100 0.069 0.000 0.989 191 R CB -0.237 30.087 30.300 0.039 0.000 0.876 191 R HN 0.297 nan 8.270 nan 0.000 0.457 192 A N -0.248 122.635 122.820 0.105 0.000 2.206 192 A HA -0.073 4.247 4.320 -0.000 0.000 0.211 192 A C 1.417 179.128 177.584 0.211 0.000 1.158 192 A CA 0.617 52.724 52.037 0.117 0.000 0.761 192 A CB -0.154 18.895 19.000 0.083 0.000 0.801 192 A HN 0.283 nan 8.150 nan 0.000 0.473 193 F N -0.495 119.460 119.950 0.008 0.000 2.694 193 F HA 0.221 4.748 4.527 -0.000 0.000 0.292 193 F C 1.612 177.425 175.800 0.021 0.000 1.121 193 F CA -0.598 57.404 58.000 0.003 0.000 1.352 193 F CB 0.187 39.178 39.000 -0.014 0.000 1.107 193 F HN 0.061 nan 8.300 nan 0.000 0.597 194 I N 0.510 121.132 120.570 0.087 0.000 2.163 194 I HA -0.194 3.976 4.170 -0.000 0.000 0.240 194 I C 2.108 178.237 176.117 0.020 0.000 1.081 194 I CA 1.305 62.611 61.300 0.009 0.000 1.353 194 I CB -1.269 36.756 38.000 0.041 0.000 1.054 194 I HN 0.084 nan 8.210 nan 0.000 0.407 195 R N 0.786 121.314 120.500 0.047 0.000 2.280 195 R HA 0.040 4.380 4.340 -0.000 0.000 0.207 195 R C 2.100 178.451 176.300 0.086 0.000 1.043 195 R CA 0.858 56.991 56.100 0.056 0.000 1.006 195 R CB -0.215 30.113 30.300 0.046 0.000 0.885 195 R HN 0.336 nan 8.270 nan 0.000 0.467 196 A N 0.692 123.558 122.820 0.076 0.000 2.067 196 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 196 A C 1.897 179.492 177.584 0.018 0.000 1.156 196 A CA 0.758 52.844 52.037 0.082 0.000 0.683 196 A CB -0.039 19.042 19.000 0.135 0.000 0.808 196 A HN 0.157 nan 8.150 nan 0.000 0.455 197 L N -1.315 119.906 121.223 -0.002 0.000 2.262 197 L HA 0.037 4.377 4.340 -0.000 0.000 0.197 197 L C 1.843 178.858 176.870 0.241 0.000 1.073 197 L CA 0.559 55.441 54.840 0.070 0.000 0.800 197 L CB -0.721 41.328 42.059 -0.017 0.000 0.987 197 L HN 0.318 nan 8.230 nan 0.000 0.470 198 E N 1.115 121.419 120.200 0.173 0.000 2.526 198 E HA -0.110 4.240 4.350 -0.000 0.000 0.205 198 E C 1.221 177.842 176.600 0.034 0.000 1.104 198 E CA 0.612 57.069 56.400 0.094 0.000 0.899 198 E CB -0.036 29.710 29.700 0.077 0.000 0.838 198 E HN 0.442 nan 8.360 nan 0.000 0.564 199 A N 0.030 122.933 122.820 0.138 0.000 2.503 199 A HA 0.172 4.492 4.320 -0.000 0.000 0.263 199 A C 0.227 177.743 177.584 -0.113 0.000 1.258 199 A CA -0.252 51.817 52.037 0.053 0.000 0.936 199 A CB 0.069 19.134 19.000 0.107 0.000 1.070 199 A HN 0.148 nan 8.150 nan 0.000 0.522 200 H N -0.969 118.071 119.070 -0.050 0.000 3.124 200 H HA 0.188 4.744 4.556 -0.000 0.000 0.250 200 H C 0.162 175.430 175.328 -0.100 0.000 1.184 200 H CA -0.491 55.536 56.048 -0.034 0.000 1.013 200 H CB 0.162 29.945 29.762 0.035 0.000 1.891 200 H HN 0.325 nan 8.280 nan 0.000 0.687 201 K N 3.177 123.413 120.400 -0.273 0.000 2.361 201 K HA 0.103 4.423 4.320 -0.000 0.000 0.283 201 K C -2.317 174.082 176.600 -0.336 0.000 1.078 201 K CA -1.395 54.427 56.287 -0.774 0.000 1.041 201 K CB 0.211 31.946 32.500 -1.276 0.000 0.932 201 K HN -0.007 nan 8.250 nan 0.000 0.462 202 P HA -0.130 nan 4.420 nan 0.000 0.268 202 P C 0.467 177.723 177.300 -0.073 0.000 1.189 202 P CA -0.026 63.050 63.100 -0.040 0.000 0.771 202 P CB 0.565 32.293 31.700 0.047 0.000 0.822 203 E N 1.721 121.893 120.200 -0.047 0.000 2.021 203 E HA -0.153 4.197 4.350 -0.000 0.000 0.200 203 E C 1.914 178.495 176.600 -0.031 0.000 1.015 203 E CA 2.160 58.534 56.400 -0.044 0.000 0.824 203 E CB -0.926 28.757 29.700 -0.028 0.000 0.762 203 E HN 0.691 nan 8.360 nan 0.000 0.454 204 G N 0.438 109.233 108.800 -0.008 0.000 3.262 204 G HA2 0.196 4.156 3.960 -0.000 0.000 0.228 204 G HA3 0.196 4.156 3.960 -0.000 0.000 0.228 204 G C 0.510 175.424 174.900 0.023 0.000 1.197 204 G CA 0.295 45.398 45.100 0.005 0.000 0.819 204 G HN 0.238 nan 8.290 nan 0.000 0.531 205 A N 1.629 124.466 122.820 0.028 0.000 2.898 205 A HA 0.339 4.659 4.320 -0.000 0.000 0.288 205 A C 0.904 178.543 177.584 0.091 0.000 1.771 205 A CA -0.165 51.927 52.037 0.092 0.000 1.383 205 A CB -0.694 18.383 19.000 0.129 0.000 1.028 205 A HN 0.531 nan 8.150 nan 0.000 0.595 206 K N 1.831 122.273 120.400 0.069 0.000 2.234 206 K HA 0.640 4.960 4.320 -0.000 0.000 0.282 206 K C 0.329 176.969 176.600 0.067 0.000 1.039 206 K CA 0.072 56.393 56.287 0.056 0.000 0.928 206 K CB 0.965 33.485 32.500 0.033 0.000 1.039 206 K HN 1.229 nan 8.250 nan 0.000 0.470 207 G N 1.222 110.061 108.800 0.065 0.000 2.459 207 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.685 207 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.685 207 G C -0.801 174.148 174.900 0.083 0.000 1.303 207 G CA -1.084 44.051 45.100 0.058 0.000 0.907 207 G HN 0.530 nan 8.290 nan 0.000 0.632 208 T N 1.996 116.584 114.554 0.056 0.000 2.734 208 T HA 0.128 4.478 4.350 -0.000 0.000 0.269 208 T C 1.364 176.123 174.700 0.098 0.000 0.964 208 T CA 0.781 62.918 62.100 0.063 0.000 1.226 208 T CB 0.153 69.033 68.868 0.019 0.000 0.910 208 T HN 0.803 nan 8.240 nan 0.000 0.534 209 F N 3.631 123.577 119.950 -0.007 0.000 2.147 209 F HA -0.063 4.464 4.527 -0.000 0.000 0.301 209 F C 0.947 176.741 175.800 -0.010 0.000 1.084 209 F CA 1.424 59.420 58.000 -0.005 0.000 1.268 209 F CB -0.010 38.991 39.000 0.002 0.000 1.009 209 F HN 0.467 nan 8.300 nan 0.000 0.486 210 L N 0.610 121.812 121.223 -0.035 0.000 2.488 210 L HA 0.284 4.624 4.340 -0.000 0.000 0.250 210 L C 1.112 177.951 176.870 -0.050 0.000 1.280 210 L CA -0.423 54.345 54.840 -0.119 0.000 0.929 210 L CB 0.894 42.927 42.059 -0.043 0.000 1.200 210 L HN -0.085 nan 8.230 nan 0.000 0.495 211 R N 0.172 120.641 120.500 -0.052 0.000 2.107 211 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 211 R C 1.051 177.353 176.300 0.004 0.000 1.138 211 R CA 1.149 57.237 56.100 -0.020 0.000 0.900 211 R CB -0.078 30.215 30.300 -0.013 0.000 0.814 211 R HN 0.387 nan 8.270 nan 0.000 0.437 212 S N 0.065 115.783 115.700 0.030 0.000 2.585 212 S HA 0.399 4.869 4.470 -0.000 0.000 0.277 212 S C -0.798 173.878 174.600 0.127 0.000 1.241 212 S CA -0.703 57.560 58.200 0.105 0.000 1.041 212 S CB 1.267 64.576 63.200 0.183 0.000 0.987 212 S HN 0.060 nan 8.310 nan 0.000 0.512 213 V N 5.242 125.255 119.914 0.165 0.000 2.610 213 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 213 V C -1.654 174.547 176.094 0.178 0.000 1.067 213 V CA -0.696 61.705 62.300 0.168 0.000 0.894 213 V CB 1.059 32.928 31.823 0.077 0.000 1.015 213 V HN 0.888 nan 8.190 nan 0.000 0.432 214 Y N 2.776 123.121 120.300 0.076 0.000 2.549 214 Y HA 0.771 5.321 4.550 -0.000 0.000 0.339 214 Y C 0.068 176.011 175.900 0.072 0.000 1.053 214 Y CA -1.239 56.909 58.100 0.080 0.000 1.105 214 Y CB 2.388 40.908 38.460 0.101 0.000 1.258 214 Y HN 0.335 nan 8.280 nan 0.000 0.478 215 V N 2.033 122.055 119.914 0.180 0.000 2.385 215 V HA 0.344 4.464 4.120 -0.000 0.000 0.277 215 V C -0.346 175.797 176.094 0.081 0.000 1.012 215 V CA -0.534 61.822 62.300 0.093 0.000 0.832 215 V CB 1.223 33.068 31.823 0.035 0.000 1.028 215 V HN 0.845 nan 8.190 nan 0.000 0.436 216 T N 2.746 117.358 114.554 0.096 0.000 2.912 216 T HA 0.676 5.026 4.350 -0.000 0.000 0.288 216 T C 0.510 175.224 174.700 0.023 0.000 1.030 216 T CA 0.337 62.485 62.100 0.080 0.000 1.020 216 T CB 1.863 70.813 68.868 0.137 0.000 1.056 216 T HN 0.801 nan 8.240 nan 0.000 0.480 217 T N 0.898 115.454 114.554 0.004 0.000 3.057 217 T HA 0.288 4.638 4.350 -0.000 0.000 0.312 217 T C 1.476 176.168 174.700 -0.013 0.000 1.227 217 T CA 0.232 62.312 62.100 -0.032 0.000 0.929 217 T CB -0.594 68.240 68.868 -0.056 0.000 1.986 217 T HN 0.511 nan 8.240 nan 0.000 0.579 218 T N 0.709 115.250 114.554 -0.021 0.000 2.896 218 T HA 0.099 4.449 4.350 -0.000 0.000 0.263 218 T C 1.429 176.155 174.700 0.042 0.000 1.050 218 T CA 0.874 62.993 62.100 0.033 0.000 1.140 218 T CB -0.142 68.789 68.868 0.106 0.000 0.877 218 T HN 0.396 nan 8.240 nan 0.000 0.457 219 M N -0.196 119.421 119.600 0.029 0.000 2.249 219 M HA 0.329 4.809 4.480 -0.000 0.000 0.318 219 M C 1.192 177.492 176.300 0.001 0.000 0.930 219 M CA -0.079 55.232 55.300 0.018 0.000 1.080 219 M CB -0.329 32.323 32.600 0.087 0.000 1.797 219 M HN 0.105 nan 8.290 nan 0.000 0.619 220 G N 2.446 111.262 108.800 0.027 0.000 2.562 220 G HA2 0.483 4.443 3.960 -0.000 0.000 0.275 220 G HA3 0.483 4.443 3.960 -0.000 0.000 0.275 220 G C -2.369 172.589 174.900 0.096 0.000 1.196 220 G CA -0.725 44.429 45.100 0.090 0.000 0.908 220 G HN 0.043 nan 8.290 nan 0.000 0.524 221 P HA 0.160 nan 4.420 nan 0.000 0.306 221 P C -0.133 177.258 177.300 0.151 0.000 1.301 221 P CA -0.156 63.098 63.100 0.256 0.000 0.744 221 P CB 0.570 32.526 31.700 0.427 0.000 1.400 222 S N -1.905 113.909 115.700 0.190 0.000 2.513 222 S HA 0.546 5.016 4.470 -0.000 0.000 0.299 222 S C -0.649 174.053 174.600 0.170 0.000 1.087 222 S CA -0.776 57.569 58.200 0.241 0.000 1.012 222 S CB 1.105 64.558 63.200 0.421 0.000 1.044 222 S HN 0.186 nan 8.310 nan 0.000 0.485 223 V N 3.035 122.972 119.914 0.038 0.000 2.376 223 V HA 0.459 4.579 4.120 -0.000 0.000 0.287 223 V C 0.436 176.390 176.094 -0.232 0.000 1.015 223 V CA -0.761 61.442 62.300 -0.162 0.000 0.834 223 V CB 1.215 32.860 31.823 -0.297 0.000 1.001 223 V HN 0.976 nan 8.190 nan 0.000 0.428 224 R N 4.584 124.837 120.500 -0.411 0.000 2.484 224 R HA 0.346 4.686 4.340 -0.000 0.000 0.293 224 R C -0.781 175.452 176.300 -0.111 0.000 1.023 224 R CA 0.069 55.863 56.100 -0.511 0.000 1.037 224 R CB 0.207 30.195 30.300 -0.521 0.000 0.951 224 R HN 0.734 nan 8.270 nan 0.000 0.418 225 I N 0.795 121.322 120.570 -0.072 0.000 2.686 225 I HA 0.334 4.504 4.170 -0.000 0.000 0.295 225 I C -0.912 175.224 176.117 0.033 0.000 1.114 225 I CA -1.161 60.159 61.300 0.034 0.000 1.038 225 I CB 1.997 40.031 38.000 0.057 0.000 1.238 225 I HN 0.381 nan 8.210 nan 0.000 0.420 226 N N 6.200 124.929 118.700 0.049 0.000 2.415 226 N HA 0.395 5.135 4.740 -0.000 0.000 0.250 226 N C -1.921 173.654 175.510 0.109 0.000 1.127 226 N CA -1.927 51.156 53.050 0.056 0.000 0.945 226 N CB 0.755 39.266 38.487 0.041 0.000 1.196 226 N HN 0.517 nan 8.380 nan 0.000 0.499 227 P HA -0.026 nan 4.420 nan 0.000 0.285 227 P C -0.566 176.893 177.300 0.264 0.000 1.521 227 P CA 0.626 63.832 63.100 0.176 0.000 0.792 227 P CB -0.027 31.770 31.700 0.161 0.000 1.613 228 H N -1.381 117.705 119.070 0.027 0.000 2.916 228 H HA 0.234 4.790 4.556 -0.000 0.000 0.262 228 H C 0.672 176.012 175.328 0.021 0.000 1.178 228 H CA 0.055 56.118 56.048 0.024 0.000 1.090 228 H CB 0.738 30.513 29.762 0.021 0.000 1.657 228 H HN 0.207 nan 8.280 nan 0.000 0.601 229 S N 0.000 115.764 115.700 0.107 0.000 2.498 229 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 229 S CA 0.000 58.239 58.200 0.065 0.000 1.107 229 S CB 0.000 63.237 63.200 0.062 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517