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 3kiw_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 0.000 177.278 177.300 -0.037 0.000 1.155 2 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 2 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 3 K N -0.784 119.577 120.400 -0.065 0.000 2.770 3 K HA 0.226 4.546 4.320 -0.000 0.000 0.195 3 K C 0.187 176.820 176.600 0.056 0.000 1.515 3 K CA 0.684 56.905 56.287 -0.110 0.000 1.199 3 K CB 1.077 33.371 32.500 -0.343 0.000 1.681 3 K HN 0.474 nan 8.250 nan 0.000 0.586 4 H N -1.558 117.479 119.070 -0.054 0.000 2.908 4 H HA 0.509 5.065 4.556 -0.000 0.000 0.350 4 H C -0.032 175.294 175.328 -0.003 0.000 1.217 4 H CA -1.119 54.855 56.048 -0.123 0.000 1.168 4 H CB 1.828 31.418 29.762 -0.288 0.000 1.891 4 H HN 0.133 nan 8.280 nan 0.000 0.566 5 G N -0.211 108.684 108.800 0.159 0.000 2.557 5 G HA2 0.137 4.097 3.960 -0.000 0.000 0.302 5 G HA3 0.137 4.097 3.960 -0.000 0.000 0.302 5 G C 0.535 175.556 174.900 0.202 0.000 1.311 5 G CA -0.476 44.712 45.100 0.147 0.000 1.030 5 G HN 0.629 nan 8.290 nan 0.000 0.509 6 K N -0.676 119.804 120.400 0.133 0.000 2.076 6 K HA 0.009 4.329 4.320 -0.000 0.000 0.204 6 K C 2.292 178.956 176.600 0.107 0.000 1.051 6 K CA 0.462 56.815 56.287 0.109 0.000 0.949 6 K CB -0.116 32.425 32.500 0.068 0.000 0.726 6 K HN 0.419 nan 8.250 nan 0.000 0.443 7 R N -0.501 120.063 120.500 0.107 0.000 2.261 7 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 7 R C 1.678 178.049 176.300 0.119 0.000 1.141 7 R CA 1.557 57.711 56.100 0.090 0.000 1.001 7 R CB -0.117 30.235 30.300 0.087 0.000 0.866 7 R HN 0.393 nan 8.270 nan 0.000 0.468 8 Y N -0.518 119.799 120.300 0.028 0.000 2.464 8 Y HA 0.109 4.659 4.550 -0.000 0.000 0.288 8 Y C 2.196 178.124 175.900 0.046 0.000 1.133 8 Y CA 0.520 58.639 58.100 0.030 0.000 1.223 8 Y CB -0.048 38.433 38.460 0.036 0.000 1.187 8 Y HN -0.168 nan 8.280 nan 0.000 0.539 9 R N 0.420 121.007 120.500 0.144 0.000 2.174 9 R HA -0.253 4.087 4.340 -0.000 0.000 0.253 9 R C 2.074 178.346 176.300 -0.047 0.000 1.165 9 R CA 1.728 57.866 56.100 0.064 0.000 0.984 9 R CB -0.404 29.955 30.300 0.099 0.000 0.873 9 R HN 0.497 nan 8.270 nan 0.000 0.456 10 A N -0.110 122.679 122.820 -0.051 0.000 1.984 10 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 10 A C 1.929 179.451 177.584 -0.104 0.000 1.173 10 A CA 0.377 52.380 52.037 -0.056 0.000 0.673 10 A CB -0.103 18.882 19.000 -0.026 0.000 0.830 10 A HN 0.275 nan 8.150 nan 0.000 0.453 11 L N -0.304 120.817 121.223 -0.170 0.000 2.456 11 L HA -0.050 4.290 4.340 -0.000 0.000 0.224 11 L C 1.663 178.382 176.870 -0.252 0.000 1.148 11 L CA 0.447 55.164 54.840 -0.205 0.000 0.825 11 L CB -0.483 41.428 42.059 -0.247 0.000 0.937 11 L HN 0.344 nan 8.230 nan 0.000 0.450 12 L N -0.580 120.477 121.223 -0.278 0.000 2.591 12 L HA 0.001 4.341 4.340 -0.000 0.000 0.228 12 L C 1.886 178.701 176.870 -0.091 0.000 1.133 12 L CA 0.197 54.913 54.840 -0.206 0.000 0.880 12 L CB -0.077 41.874 42.059 -0.181 0.000 1.033 12 L HN 0.241 nan 8.230 nan 0.000 0.450 13 E N -0.031 120.125 120.200 -0.075 0.000 2.431 13 E HA 0.025 4.375 4.350 -0.000 0.000 0.200 13 E C 0.816 177.405 176.600 -0.018 0.000 0.995 13 E CA 0.306 56.686 56.400 -0.033 0.000 0.915 13 E CB 0.361 30.045 29.700 -0.026 0.000 0.930 13 E HN 0.284 nan 8.360 nan 0.000 0.496 14 K N 1.058 121.439 120.400 -0.032 0.000 2.675 14 K HA 0.166 4.486 4.320 -0.000 0.000 0.213 14 K C -0.144 176.463 176.600 0.011 0.000 1.074 14 K CA -0.125 56.157 56.287 -0.008 0.000 1.172 14 K CB 0.701 33.188 32.500 -0.021 0.000 0.927 14 K HN -0.076 nan 8.250 nan 0.000 0.471 15 V N -3.554 116.372 119.914 0.020 0.000 3.147 15 V HA 0.369 4.489 4.120 -0.000 0.000 0.299 15 V C -1.708 174.446 176.094 0.101 0.000 1.302 15 V CA -1.357 60.973 62.300 0.049 0.000 1.015 15 V CB 2.133 33.909 31.823 -0.079 0.000 1.086 15 V HN -0.052 nan 8.190 nan 0.000 0.437 16 D N 3.956 124.491 120.400 0.226 0.000 2.317 16 D HA 0.570 5.210 4.640 -0.000 0.000 0.234 16 D C -0.946 175.424 176.300 0.116 0.000 1.112 16 D CA -1.816 52.285 54.000 0.168 0.000 0.840 16 D CB 2.112 43.028 40.800 0.193 0.000 1.078 16 D HN 0.511 nan 8.370 nan 0.000 0.486 17 P HA -0.148 nan 4.420 nan 0.000 0.219 17 P C -0.625 176.711 177.300 0.060 0.000 1.144 17 P CA 0.942 64.077 63.100 0.058 0.000 0.806 17 P CB 0.053 31.783 31.700 0.049 0.000 0.771 18 N N -0.616 118.123 118.700 0.065 0.000 2.685 18 N HA 0.271 5.011 4.740 -0.000 0.000 0.252 18 N C -0.946 174.600 175.510 0.060 0.000 1.261 18 N CA -0.437 52.644 53.050 0.052 0.000 0.768 18 N CB 1.495 40.004 38.487 0.038 0.000 1.304 18 N HN 0.067 nan 8.380 nan 0.000 0.536 19 K N 1.021 121.483 120.400 0.103 0.000 2.583 19 K HA 0.214 4.534 4.320 -0.000 0.000 0.260 19 K C -1.738 174.980 176.600 0.197 0.000 0.931 19 K CA -0.563 55.782 56.287 0.096 0.000 0.849 19 K CB 2.116 34.639 32.500 0.040 0.000 1.347 19 K HN 0.046 nan 8.250 nan 0.000 0.425 20 V N 4.129 124.090 119.914 0.078 0.000 2.583 20 V HA 0.342 4.462 4.120 -0.000 0.000 0.287 20 V C -0.650 175.526 176.094 0.136 0.000 1.051 20 V CA -0.126 62.247 62.300 0.122 0.000 1.010 20 V CB 0.360 32.201 31.823 0.029 0.000 0.988 20 V HN 0.559 nan 8.190 nan 0.000 0.478 21 Y N 1.441 121.714 120.300 -0.044 0.000 2.587 21 Y HA 0.604 5.154 4.550 -0.000 0.000 0.337 21 Y C 0.836 176.730 175.900 -0.009 0.000 1.065 21 Y CA -1.060 57.026 58.100 -0.025 0.000 1.126 21 Y CB 1.729 40.173 38.460 -0.026 0.000 1.279 21 Y HN 0.759 nan 8.280 nan 0.000 0.489 22 T N -2.290 112.346 114.554 0.137 0.000 2.849 22 T HA 0.423 4.773 4.350 -0.000 0.000 0.276 22 T C 0.842 175.601 174.700 0.099 0.000 0.971 22 T CA -0.618 61.535 62.100 0.089 0.000 0.949 22 T CB 0.570 69.466 68.868 0.046 0.000 1.093 22 T HN 0.531 nan 8.240 nan 0.000 0.545 23 I N 0.717 121.332 120.570 0.074 0.000 3.444 23 I HA 0.010 4.180 4.170 -0.000 0.000 0.287 23 I C 0.980 177.132 176.117 0.059 0.000 1.302 23 I CA 0.397 61.737 61.300 0.067 0.000 1.368 23 I CB -0.436 37.598 38.000 0.057 0.000 1.048 23 I HN 0.611 nan 8.210 nan 0.000 0.487 24 D N 1.086 121.522 120.400 0.060 0.000 2.735 24 D HA -0.087 4.553 4.640 -0.000 0.000 0.267 24 D C 1.761 178.099 176.300 0.063 0.000 1.081 24 D CA 0.734 54.765 54.000 0.051 0.000 0.980 24 D CB -0.341 40.481 40.800 0.037 0.000 1.129 24 D HN 0.435 nan 8.370 nan 0.000 0.459 25 E N 1.528 121.776 120.200 0.080 0.000 2.463 25 E HA -0.032 4.318 4.350 -0.000 0.000 0.201 25 E C 1.573 178.270 176.600 0.162 0.000 1.045 25 E CA 0.783 57.253 56.400 0.117 0.000 0.872 25 E CB 0.048 29.819 29.700 0.117 0.000 0.797 25 E HN 0.143 nan 8.360 nan 0.000 0.538 26 A N 2.108 125.003 122.820 0.125 0.000 1.878 26 A HA 0.363 4.683 4.320 -0.000 0.000 0.215 26 A C 2.465 180.073 177.584 0.040 0.000 1.310 26 A CA 0.761 52.843 52.037 0.075 0.000 0.612 26 A CB -0.866 18.174 19.000 0.067 0.000 0.989 26 A HN 0.321 nan 8.150 nan 0.000 0.472 27 A N -0.754 122.091 122.820 0.041 0.000 2.234 27 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 27 A C 2.106 179.708 177.584 0.031 0.000 1.167 27 A CA 1.643 53.699 52.037 0.031 0.000 0.698 27 A CB -0.512 18.512 19.000 0.040 0.000 0.779 27 A HN 0.533 nan 8.150 nan 0.000 0.475 28 R N -1.217 119.306 120.500 0.037 0.000 2.146 28 R HA 0.259 4.599 4.340 -0.000 0.000 0.206 28 R C 1.762 178.079 176.300 0.028 0.000 1.049 28 R CA 0.443 56.563 56.100 0.034 0.000 1.029 28 R CB -0.137 30.188 30.300 0.041 0.000 0.949 28 R HN 0.504 nan 8.270 nan 0.000 0.471 29 L N 1.151 122.394 121.223 0.033 0.000 2.418 29 L HA 0.011 4.351 4.340 -0.000 0.000 0.218 29 L C 1.521 178.383 176.870 -0.012 0.000 1.125 29 L CA 0.273 55.124 54.840 0.019 0.000 0.835 29 L CB 0.361 42.441 42.059 0.035 0.000 0.953 29 L HN 0.032 nan 8.230 nan 0.000 0.454 30 V N -0.516 119.390 119.914 -0.014 0.000 2.759 30 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 30 V C 2.410 178.485 176.094 -0.033 0.000 1.080 30 V CA 1.108 63.390 62.300 -0.029 0.000 1.101 30 V CB -0.670 31.135 31.823 -0.029 0.000 0.698 30 V HN 0.370 nan 8.190 nan 0.000 0.477 31 K N 1.158 121.547 120.400 -0.018 0.000 2.001 31 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 31 K C 2.102 178.686 176.600 -0.027 0.000 1.048 31 K CA 1.694 57.969 56.287 -0.019 0.000 0.932 31 K CB -0.426 32.073 32.500 -0.002 0.000 0.715 31 K HN 0.752 nan 8.250 nan 0.000 0.437 32 E N 0.939 121.127 120.200 -0.021 0.000 2.358 32 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 32 E C 1.814 178.394 176.600 -0.034 0.000 1.010 32 E CA 0.578 56.965 56.400 -0.023 0.000 0.856 32 E CB -0.192 29.500 29.700 -0.014 0.000 0.795 32 E HN 0.231 nan 8.360 nan 0.000 0.504 33 L N 0.596 121.795 121.223 -0.041 0.000 2.567 33 L HA 0.218 4.558 4.340 -0.000 0.000 0.225 33 L C 1.407 178.251 176.870 -0.045 0.000 1.119 33 L CA 0.176 54.987 54.840 -0.049 0.000 0.871 33 L CB 0.181 42.206 42.059 -0.057 0.000 1.036 33 L HN 0.057 nan 8.230 nan 0.000 0.459 34 A N 0.375 123.160 122.820 -0.059 0.000 3.293 34 A HA 0.248 4.568 4.320 -0.000 0.000 0.282 34 A C 0.993 178.516 177.584 -0.102 0.000 1.394 34 A CA -0.303 51.678 52.037 -0.094 0.000 1.118 34 A CB -0.781 18.149 19.000 -0.116 0.000 1.133 34 A HN 0.264 nan 8.150 nan 0.000 0.627 35 T N -1.126 113.390 114.554 -0.063 0.000 3.467 35 T HA 0.542 4.892 4.350 -0.000 0.000 0.232 35 T C 0.447 175.122 174.700 -0.042 0.000 0.876 35 T CA 0.313 62.386 62.100 -0.045 0.000 0.939 35 T CB -0.308 68.552 68.868 -0.014 0.000 1.165 35 T HN 0.634 nan 8.240 nan 0.000 0.615 36 A N 1.207 123.959 122.820 -0.114 0.000 2.282 36 A HA 0.572 4.892 4.320 -0.000 0.000 0.319 36 A C 0.885 178.454 177.584 -0.024 0.000 1.121 36 A CA -1.048 50.939 52.037 -0.084 0.000 0.836 36 A CB 0.847 19.654 19.000 -0.321 0.000 1.146 36 A HN 0.467 nan 8.150 nan 0.000 0.494 37 K N 0.147 120.643 120.400 0.160 0.000 2.668 37 K HA 0.146 4.466 4.320 -0.000 0.000 0.204 37 K C -0.694 176.074 176.600 0.280 0.000 1.016 37 K CA 0.383 56.775 56.287 0.175 0.000 1.131 37 K CB -0.680 31.914 32.500 0.157 0.000 0.891 37 K HN 0.587 nan 8.250 nan 0.000 0.499 38 F N -3.317 116.637 119.950 0.008 0.000 3.129 38 F HA 0.363 4.890 4.527 -0.000 0.000 0.326 38 F C -1.063 174.742 175.800 0.009 0.000 1.202 38 F CA -1.730 56.275 58.000 0.008 0.000 0.929 38 F CB 0.580 39.582 39.000 0.002 0.000 1.473 38 F HN -0.336 nan 8.300 nan 0.000 0.512 39 D N 2.200 122.620 120.400 0.034 0.000 2.422 39 D HA 0.107 4.747 4.640 -0.000 0.000 0.227 39 D C -0.355 175.768 176.300 -0.296 0.000 1.190 39 D CA 0.144 54.085 54.000 -0.097 0.000 0.905 39 D CB 0.467 41.310 40.800 0.071 0.000 1.034 39 D HN 0.377 nan 8.370 nan 0.000 0.507 40 E N 1.187 121.083 120.200 -0.507 0.000 2.436 40 E HA 0.023 4.373 4.350 -0.000 0.000 0.262 40 E C -0.137 176.333 176.600 -0.217 0.000 1.063 40 E CA 0.569 56.699 56.400 -0.450 0.000 0.944 40 E CB 0.744 30.231 29.700 -0.355 0.000 0.950 40 E HN 0.244 nan 8.360 nan 0.000 0.444 41 T N 1.811 116.279 114.554 -0.142 0.000 2.963 41 T HA 0.235 4.585 4.350 -0.000 0.000 0.343 41 T C -0.130 174.490 174.700 -0.132 0.000 1.146 41 T CA -0.561 61.457 62.100 -0.136 0.000 1.016 41 T CB 0.500 69.321 68.868 -0.078 0.000 1.046 41 T HN 0.117 nan 8.240 nan 0.000 0.496 42 V N 5.250 125.066 119.914 -0.163 0.000 2.557 42 V HA 0.099 4.219 4.120 -0.000 0.000 0.301 42 V C 0.735 176.753 176.094 -0.127 0.000 1.026 42 V CA 0.035 62.262 62.300 -0.122 0.000 1.137 42 V CB -0.412 31.337 31.823 -0.123 0.000 0.917 42 V HN 0.841 nan 8.190 nan 0.000 0.484 43 E N 4.191 124.336 120.200 -0.091 0.000 2.256 43 E HA 0.712 5.062 4.350 -0.000 0.000 0.267 43 E C -1.638 174.902 176.600 -0.100 0.000 0.892 43 E CA -1.006 55.309 56.400 -0.142 0.000 0.775 43 E CB 2.411 32.007 29.700 -0.175 0.000 1.207 43 E HN 0.286 nan 8.360 nan 0.000 0.420 44 V N 3.067 122.924 119.914 -0.096 0.000 2.334 44 V HA 0.220 4.340 4.120 -0.000 0.000 0.281 44 V C -0.570 175.537 176.094 0.022 0.000 1.016 44 V CA -0.730 61.609 62.300 0.066 0.000 0.832 44 V CB 0.695 32.690 31.823 0.286 0.000 0.999 44 V HN 0.638 nan 8.190 nan 0.000 0.439 45 H N 3.593 122.780 119.070 0.195 0.000 2.476 45 H HA 0.812 5.368 4.556 -0.000 0.000 0.328 45 H C -0.087 175.311 175.328 0.115 0.000 1.073 45 H CA -0.165 55.991 56.048 0.180 0.000 1.229 45 H CB 2.198 32.050 29.762 0.150 0.000 1.432 45 H HN 0.766 nan 8.280 nan 0.000 0.477 46 A N 3.229 126.138 122.820 0.147 0.000 2.488 46 A HA 0.405 4.725 4.320 -0.000 0.000 0.298 46 A C -0.627 176.919 177.584 -0.064 0.000 1.044 46 A CA -0.834 51.230 52.037 0.045 0.000 0.693 46 A CB 1.874 20.867 19.000 -0.011 0.000 1.272 46 A HN 0.488 nan 8.150 nan 0.000 0.402 47 K N 1.467 121.826 120.400 -0.068 0.000 2.205 47 K HA 0.655 4.975 4.320 -0.000 0.000 0.279 47 K C -0.761 175.712 176.600 -0.212 0.000 1.027 47 K CA -0.172 56.037 56.287 -0.129 0.000 0.932 47 K CB 0.348 32.797 32.500 -0.085 0.000 1.032 47 K HN 0.498 nan 8.250 nan 0.000 0.466 48 L N 1.354 122.403 121.223 -0.290 0.000 2.421 48 L HA 0.579 4.918 4.340 -0.000 0.000 0.267 48 L C 1.033 177.728 176.870 -0.290 0.000 1.036 48 L CA -0.300 54.253 54.840 -0.478 0.000 0.829 48 L CB 1.365 43.022 42.059 -0.671 0.000 1.437 48 L HN 0.785 nan 8.230 nan 0.000 0.488 49 G N 0.150 108.782 108.800 -0.279 0.000 4.912 49 G HA2 0.549 4.509 3.960 -0.000 0.000 0.307 49 G HA3 0.549 4.509 3.960 -0.000 0.000 0.307 49 G C -0.751 174.171 174.900 0.036 0.000 1.381 49 G CA 0.100 45.167 45.100 -0.055 0.000 1.057 49 G HN 0.274 nan 8.290 nan 0.000 0.593 50 I N -2.752 117.817 120.570 -0.001 0.000 2.740 50 I HA 0.577 4.747 4.170 -0.000 0.000 0.303 50 I C -1.027 175.101 176.117 0.018 0.000 1.044 50 I CA -2.577 58.755 61.300 0.053 0.000 1.064 50 I CB 1.957 40.012 38.000 0.093 0.000 1.249 50 I HN -0.099 nan 8.210 nan 0.000 0.433 51 D N 6.170 126.586 120.400 0.028 0.000 2.336 51 D HA 0.337 4.977 4.640 -0.000 0.000 0.249 51 D C -1.541 174.766 176.300 0.012 0.000 1.213 51 D CA -1.886 52.123 54.000 0.014 0.000 0.870 51 D CB 1.276 42.087 40.800 0.017 0.000 1.076 51 D HN 0.358 nan 8.370 nan 0.000 0.483 52 P HA -0.256 nan 4.420 nan 0.000 0.213 52 P C 0.914 178.218 177.300 0.007 0.000 1.176 52 P CA 1.266 64.367 63.100 0.001 0.000 0.919 52 P CB -0.051 31.643 31.700 -0.009 0.000 0.791 53 R N -0.575 119.928 120.500 0.006 0.000 2.362 53 R HA 0.025 4.365 4.340 -0.000 0.000 0.204 53 R C 0.528 176.835 176.300 0.011 0.000 1.088 53 R CA 0.375 56.479 56.100 0.008 0.000 1.121 53 R CB -0.995 29.308 30.300 0.005 0.000 0.954 53 R HN 0.074 nan 8.270 nan 0.000 0.478 54 R N 1.438 121.947 120.500 0.015 0.000 2.220 54 R HA 0.090 4.430 4.340 -0.000 0.000 0.340 54 R C 0.550 176.862 176.300 0.021 0.000 1.076 54 R CA -0.054 56.057 56.100 0.018 0.000 0.920 54 R CB 1.170 31.484 30.300 0.023 0.000 1.062 54 R HN 0.116 nan 8.270 nan 0.000 0.469 55 S N 1.984 117.694 115.700 0.017 0.000 2.423 55 S HA -0.160 4.310 4.470 -0.000 0.000 0.238 55 S C 0.634 175.247 174.600 0.022 0.000 1.028 55 S CA 1.754 59.965 58.200 0.018 0.000 1.000 55 S CB 0.043 63.251 63.200 0.014 0.000 0.797 55 S HN 0.678 nan 8.310 nan 0.000 0.487 56 D N 0.406 120.819 120.400 0.023 0.000 3.018 56 D HA 0.326 4.966 4.640 -0.000 0.000 0.331 56 D C -0.030 176.290 176.300 0.034 0.000 1.334 56 D CA -0.261 53.754 54.000 0.025 0.000 0.900 56 D CB 0.163 40.974 40.800 0.017 0.000 1.059 56 D HN 0.361 nan 8.370 nan 0.000 0.498 167 D N -1.268 119.120 120.400 -0.020 0.000 2.506 167 D HA 0.291 4.931 4.640 -0.000 0.000 0.272 167 D C 0.402 176.698 176.300 -0.007 0.000 1.214 167 D CA -0.544 53.460 54.000 0.006 0.000 1.067 167 D CB 0.799 41.605 40.800 0.011 0.000 1.117 167 D HN 0.654 nan 8.370 nan 0.000 0.578 168 K N -1.516 118.884 120.400 -0.000 0.000 2.665 168 K HA 0.093 4.413 4.320 -0.000 0.000 0.214 168 K C 0.354 176.946 176.600 -0.014 0.000 1.032 168 K CA 0.023 56.309 56.287 -0.003 0.000 1.198 168 K CB -0.563 31.939 32.500 0.004 0.000 0.941 168 K HN 0.482 nan 8.250 nan 0.000 0.491 169 T N -3.727 110.810 114.554 -0.029 0.000 3.541 169 T HA 0.254 4.604 4.350 -0.000 0.000 0.309 169 T C 0.922 175.584 174.700 -0.062 0.000 0.973 169 T CA -0.001 62.075 62.100 -0.040 0.000 0.993 169 T CB 0.439 69.283 68.868 -0.040 0.000 1.206 169 T HN 0.365 nan 8.240 nan 0.000 0.489 170 G N 0.991 109.752 108.800 -0.065 0.000 2.249 170 G HA2 0.051 4.011 3.960 -0.000 0.000 0.273 170 G HA3 0.051 4.011 3.960 -0.000 0.000 0.273 170 G C 0.215 175.028 174.900 -0.145 0.000 1.036 170 G CA -0.067 44.977 45.100 -0.093 0.000 0.824 170 G HN 1.579 nan 8.290 nan 0.000 0.504 171 A N -0.219 122.498 122.820 -0.171 0.000 2.409 171 A HA 0.780 5.100 4.320 -0.000 0.000 0.300 171 A C 0.035 177.372 177.584 -0.412 0.000 1.273 171 A CA -0.455 51.427 52.037 -0.258 0.000 0.774 171 A CB 0.910 19.764 19.000 -0.244 0.000 1.144 171 A HN 0.887 nan 8.150 nan 0.000 0.472 172 I N 2.903 123.281 120.570 -0.319 0.000 2.783 172 I HA 0.684 4.854 4.170 -0.000 0.000 0.312 172 I C -0.207 175.813 176.117 -0.163 0.000 0.988 172 I CA -0.411 60.746 61.300 -0.238 0.000 1.182 172 I CB 1.099 39.048 38.000 -0.084 0.000 1.368 172 I HN 0.907 nan 8.210 nan 0.000 0.511 173 H N 3.673 122.814 119.070 0.119 0.000 3.057 173 H HA 0.699 5.255 4.556 -0.000 0.000 0.308 173 H C -1.804 173.574 175.328 0.084 0.000 1.276 173 H CA -1.301 54.814 56.048 0.112 0.000 1.325 173 H CB 0.782 30.645 29.762 0.168 0.000 1.963 173 H HN 0.778 nan 8.280 nan 0.000 0.524 174 A N 1.899 124.805 122.820 0.143 0.000 2.586 174 A HA 0.626 4.946 4.320 -0.000 0.000 0.291 174 A C -3.275 174.141 177.584 -0.279 0.000 1.062 174 A CA -1.318 50.665 52.037 -0.090 0.000 0.666 174 A CB 1.901 20.852 19.000 -0.082 0.000 1.281 174 A HN 0.486 nan 8.150 nan 0.000 0.421 175 P HA 0.561 nan 4.420 nan 0.000 0.290 175 P C -0.330 176.755 177.300 -0.358 0.000 1.275 175 P CA -0.402 62.526 63.100 -0.287 0.000 0.841 175 P CB 1.667 33.244 31.700 -0.206 0.000 1.042 176 V N -1.297 118.426 119.914 -0.319 0.000 2.965 176 V HA 0.742 4.862 4.120 -0.000 0.000 0.403 176 V C 0.028 175.966 176.094 -0.260 0.000 1.393 176 V CA 0.066 62.188 62.300 -0.296 0.000 1.554 176 V CB 0.215 31.840 31.823 -0.330 0.000 1.360 176 V HN 0.889 nan 8.190 nan 0.000 0.657 177 G N 0.164 108.740 108.800 -0.374 0.000 2.325 177 G HA2 0.600 4.560 3.960 -0.000 0.000 0.295 177 G HA3 0.600 4.560 3.960 -0.000 0.000 0.295 177 G C -2.098 172.311 174.900 -0.817 0.000 1.274 177 G CA -0.652 44.070 45.100 -0.630 0.000 0.857 177 G HN 0.198 nan 8.290 nan 0.000 0.499 178 K N -1.166 118.672 120.400 -0.938 0.000 2.556 178 K HA 0.662 4.982 4.320 -0.000 0.000 0.274 178 K C 0.613 177.085 176.600 -0.214 0.000 0.966 178 K CA -0.210 55.745 56.287 -0.554 0.000 0.865 178 K CB 1.703 33.856 32.500 -0.578 0.000 1.444 178 K HN 0.979 nan 8.250 nan 0.000 0.433 179 A N 0.472 123.212 122.820 -0.133 0.000 2.259 179 A HA -0.133 4.187 4.320 -0.000 0.000 0.212 179 A C 1.474 179.065 177.584 0.011 0.000 1.178 179 A CA 2.187 54.177 52.037 -0.079 0.000 0.734 179 A CB -0.613 18.305 19.000 -0.138 0.000 0.774 179 A HN 0.689 nan 8.150 nan 0.000 0.481 180 S N -1.446 114.325 115.700 0.119 0.000 2.655 180 S HA 0.285 4.755 4.470 -0.000 0.000 0.231 180 S C 0.383 175.132 174.600 0.248 0.000 1.044 180 S CA -0.472 57.833 58.200 0.176 0.000 0.910 180 S CB -0.574 62.745 63.200 0.199 0.000 0.833 180 S HN 0.159 nan 8.310 nan 0.000 0.581 181 F N 4.336 124.272 119.950 -0.023 0.000 2.452 181 F HA 0.138 4.665 4.527 -0.000 0.000 0.403 181 F C -2.232 173.559 175.800 -0.014 0.000 0.972 181 F CA -1.653 56.336 58.000 -0.018 0.000 1.194 181 F CB -1.141 37.847 39.000 -0.020 0.000 0.908 181 F HN 0.124 nan 8.300 nan 0.000 0.555 182 P HA -0.060 nan 4.420 nan 0.000 0.264 182 P C -1.960 175.386 177.300 0.076 0.000 1.179 182 P CA -0.517 62.622 63.100 0.065 0.000 0.763 182 P CB 0.218 31.933 31.700 0.026 0.000 0.806 183 P HA -0.144 nan 4.420 nan 0.000 0.226 183 P C 0.539 177.866 177.300 0.045 0.000 1.146 183 P CA 1.402 64.530 63.100 0.046 0.000 0.773 183 P CB 0.134 31.855 31.700 0.034 0.000 0.772 184 E N -1.647 118.579 120.200 0.043 0.000 2.431 184 E HA 0.041 4.391 4.350 -0.000 0.000 0.200 184 E C 1.370 177.998 176.600 0.047 0.000 0.995 184 E CA 0.486 56.909 56.400 0.038 0.000 0.915 184 E CB -0.114 29.602 29.700 0.026 0.000 0.930 184 E HN 0.024 nan 8.360 nan 0.000 0.496 185 K N -0.115 120.323 120.400 0.063 0.000 2.404 185 K HA 0.253 4.573 4.320 -0.000 0.000 0.194 185 K C 1.208 177.882 176.600 0.124 0.000 1.023 185 K CA 0.189 56.526 56.287 0.083 0.000 1.094 185 K CB 0.377 32.921 32.500 0.073 0.000 0.841 185 K HN 0.072 nan 8.250 nan 0.000 0.523 186 L N -0.890 120.395 121.223 0.103 0.000 2.221 186 L HA 0.144 4.484 4.340 -0.000 0.000 0.202 186 L C 1.839 178.744 176.870 0.058 0.000 1.074 186 L CA 0.527 55.413 54.840 0.077 0.000 0.795 186 L CB -0.209 41.881 42.059 0.051 0.000 0.960 186 L HN 0.069 nan 8.230 nan 0.000 0.458 187 A N -0.651 122.202 122.820 0.056 0.000 2.259 187 A HA -0.166 4.154 4.320 -0.000 0.000 0.212 187 A C 1.550 179.165 177.584 0.052 0.000 1.178 187 A CA 1.183 53.251 52.037 0.052 0.000 0.734 187 A CB -0.411 18.616 19.000 0.045 0.000 0.774 187 A HN 0.343 nan 8.150 nan 0.000 0.481 188 D N -0.660 119.774 120.400 0.056 0.000 2.327 188 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 188 D C 0.485 176.821 176.300 0.061 0.000 0.989 188 D CA 0.625 54.658 54.000 0.054 0.000 0.873 188 D CB 0.028 40.861 40.800 0.055 0.000 0.955 188 D HN 0.408 nan 8.370 nan 0.000 0.515 189 N N -0.085 118.652 118.700 0.062 0.000 2.204 189 N HA 0.118 4.858 4.740 -0.000 0.000 0.219 189 N C 1.061 176.634 175.510 0.104 0.000 1.151 189 N CA -0.037 53.049 53.050 0.060 0.000 0.867 189 N CB 0.941 39.433 38.487 0.008 0.000 1.043 189 N HN 0.048 nan 8.380 nan 0.000 0.516 190 I N -0.279 120.354 120.570 0.105 0.000 3.039 190 I HA 0.112 4.282 4.170 -0.000 0.000 0.270 190 I C 1.691 177.880 176.117 0.120 0.000 1.150 190 I CA 0.712 62.091 61.300 0.132 0.000 1.448 190 I CB -0.164 37.890 38.000 0.091 0.000 1.197 190 I HN 0.082 nan 8.210 nan 0.000 0.450 191 R N 0.693 121.242 120.500 0.081 0.000 2.240 191 R HA 0.141 4.481 4.340 -0.000 0.000 0.203 191 R C 1.989 178.326 176.300 0.062 0.000 1.011 191 R CA 0.916 57.045 56.100 0.049 0.000 1.007 191 R CB 0.145 30.461 30.300 0.027 0.000 0.911 191 R HN 0.249 nan 8.270 nan 0.000 0.468 192 A N 0.032 122.910 122.820 0.098 0.000 2.044 192 A HA -0.031 4.289 4.320 -0.000 0.000 0.213 192 A C 1.577 179.275 177.584 0.190 0.000 1.169 192 A CA 0.259 52.361 52.037 0.110 0.000 0.724 192 A CB -0.148 18.907 19.000 0.092 0.000 0.840 192 A HN 0.245 nan 8.150 nan 0.000 0.463 193 F N 0.667 120.625 119.950 0.013 0.000 2.335 193 F HA 0.049 4.576 4.527 -0.000 0.000 0.296 193 F C 1.796 177.614 175.800 0.030 0.000 1.091 193 F CA 0.164 58.172 58.000 0.013 0.000 1.399 193 F CB -0.070 38.932 39.000 0.004 0.000 1.067 193 F HN 0.080 nan 8.300 nan 0.000 0.520 194 I N 0.591 121.177 120.570 0.027 0.000 2.133 194 I HA -0.212 3.958 4.170 -0.000 0.000 0.238 194 I C 2.161 178.264 176.117 -0.023 0.000 1.074 194 I CA 1.282 62.548 61.300 -0.057 0.000 1.342 194 I CB -1.292 36.706 38.000 -0.002 0.000 1.053 194 I HN 0.077 nan 8.210 nan 0.000 0.404 195 R N 0.585 121.091 120.500 0.010 0.000 2.357 195 R HA 0.016 4.356 4.340 -0.000 0.000 0.202 195 R C 1.819 178.147 176.300 0.046 0.000 1.047 195 R CA 0.727 56.837 56.100 0.017 0.000 1.034 195 R CB -0.128 30.179 30.300 0.012 0.000 0.875 195 R HN 0.360 nan 8.270 nan 0.000 0.473 196 A N 0.272 123.123 122.820 0.052 0.000 2.035 196 A HA 0.109 4.429 4.320 -0.000 0.000 0.208 196 A C 1.878 179.480 177.584 0.030 0.000 1.206 196 A CA 0.128 52.211 52.037 0.076 0.000 0.773 196 A CB 0.131 19.220 19.000 0.148 0.000 0.878 196 A HN 0.124 nan 8.150 nan 0.000 0.469 197 L N -0.393 120.804 121.223 -0.042 0.000 2.049 197 L HA -0.067 4.273 4.340 -0.000 0.000 0.203 197 L C 2.288 179.215 176.870 0.095 0.000 1.074 197 L CA 1.269 56.102 54.840 -0.011 0.000 0.749 197 L CB -0.752 41.251 42.059 -0.094 0.000 0.907 197 L HN 0.355 nan 8.230 nan 0.000 0.439 198 E N 0.788 121.025 120.200 0.062 0.000 2.273 198 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 198 E C 1.789 178.363 176.600 -0.043 0.000 1.002 198 E CA 1.058 57.453 56.400 -0.009 0.000 0.828 198 E CB -0.221 29.493 29.700 0.023 0.000 0.747 198 E HN 0.500 nan 8.360 nan 0.000 0.491 199 A N 0.409 123.267 122.820 0.063 0.000 2.276 199 A HA 0.001 4.321 4.320 -0.000 0.000 0.212 199 A C 0.261 177.893 177.584 0.081 0.000 1.230 199 A CA 0.318 52.403 52.037 0.079 0.000 0.844 199 A CB -0.150 18.937 19.000 0.145 0.000 0.860 199 A HN 0.157 nan 8.150 nan 0.000 0.486 200 H N -1.081 117.925 119.070 -0.107 0.000 2.750 200 H HA 0.228 4.784 4.556 -0.000 0.000 0.239 200 H C -0.159 175.059 175.328 -0.184 0.000 1.210 200 H CA -0.456 55.539 56.048 -0.088 0.000 0.936 200 H CB 0.205 29.966 29.762 -0.002 0.000 2.074 200 H HN 0.311 nan 8.280 nan 0.000 0.622 201 K N 2.515 122.728 120.400 -0.311 0.000 2.316 201 K HA 0.219 4.539 4.320 -0.000 0.000 0.289 201 K C -2.264 174.197 176.600 -0.230 0.000 1.070 201 K CA -1.617 54.340 56.287 -0.549 0.000 0.928 201 K CB 0.517 32.522 32.500 -0.825 0.000 1.039 201 K HN 0.057 nan 8.250 nan 0.000 0.480 202 P HA -0.072 nan 4.420 nan 0.000 0.270 202 P C 0.498 177.771 177.300 -0.044 0.000 1.221 202 P CA -0.300 62.781 63.100 -0.031 0.000 0.788 202 P CB 0.608 32.329 31.700 0.036 0.000 0.904 203 E N 0.893 121.077 120.200 -0.027 0.000 1.993 203 E HA -0.097 4.253 4.350 -0.000 0.000 0.198 203 E C 1.605 178.199 176.600 -0.010 0.000 0.999 203 E CA 1.709 58.094 56.400 -0.024 0.000 0.850 203 E CB -1.182 28.508 29.700 -0.017 0.000 0.796 203 E HN 0.641 nan 8.360 nan 0.000 0.482 204 G N 0.781 109.583 108.800 0.003 0.000 3.263 204 G HA2 0.230 4.190 3.960 -0.000 0.000 0.246 204 G HA3 0.230 4.190 3.960 -0.000 0.000 0.246 204 G C -0.173 174.743 174.900 0.027 0.000 0.982 204 G CA 0.425 45.533 45.100 0.012 0.000 1.897 204 G HN 0.221 nan 8.290 nan 0.000 0.624 205 A N 1.859 124.698 122.820 0.032 0.000 2.540 205 A HA 0.570 4.890 4.320 -0.000 0.000 0.340 205 A C 0.459 178.084 177.584 0.068 0.000 1.424 205 A CA -0.866 51.212 52.037 0.069 0.000 0.940 205 A CB 0.220 19.279 19.000 0.100 0.000 1.149 205 A HN 0.516 nan 8.150 nan 0.000 0.505 206 K N 2.055 122.489 120.400 0.057 0.000 2.213 206 K HA 0.749 5.069 4.320 -0.000 0.000 0.270 206 K C 0.101 176.733 176.600 0.055 0.000 1.002 206 K CA -0.186 56.130 56.287 0.047 0.000 0.868 206 K CB 1.474 33.991 32.500 0.029 0.000 1.093 206 K HN 1.332 nan 8.250 nan 0.000 0.454 207 G N 1.357 110.192 108.800 0.058 0.000 2.402 207 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.666 207 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.666 207 G C -0.827 174.120 174.900 0.079 0.000 1.402 207 G CA -1.213 43.919 45.100 0.052 0.000 0.920 207 G HN 0.484 nan 8.290 nan 0.000 0.651 208 T N 2.108 116.695 114.554 0.055 0.000 2.822 208 T HA 0.113 4.463 4.350 -0.000 0.000 0.288 208 T C 1.249 176.010 174.700 0.103 0.000 0.991 208 T CA 0.775 62.916 62.100 0.068 0.000 1.176 208 T CB 0.512 69.395 68.868 0.024 0.000 0.951 208 T HN 0.656 nan 8.240 nan 0.000 0.526 209 F N 3.177 123.122 119.950 -0.008 0.000 2.186 209 F HA 0.125 4.652 4.527 -0.000 0.000 0.299 209 F C 1.261 177.056 175.800 -0.008 0.000 1.090 209 F CA 1.094 59.090 58.000 -0.005 0.000 1.307 209 F CB 0.007 39.008 39.000 0.002 0.000 1.019 209 F HN 0.452 nan 8.300 nan 0.000 0.489 210 L N 1.071 122.324 121.223 0.050 0.000 2.783 210 L HA 0.239 4.579 4.340 -0.000 0.000 0.235 210 L C 1.612 178.462 176.870 -0.034 0.000 1.260 210 L CA -0.134 54.690 54.840 -0.026 0.000 1.184 210 L CB -0.085 42.009 42.059 0.059 0.000 1.472 210 L HN 0.038 nan 8.230 nan 0.000 0.426 211 R N 0.221 120.682 120.500 -0.065 0.000 2.127 211 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 211 R C 0.600 176.904 176.300 0.007 0.000 1.134 211 R CA 0.961 57.042 56.100 -0.031 0.000 0.975 211 R CB 0.291 30.564 30.300 -0.046 0.000 0.865 211 R HN 0.411 nan 8.270 nan 0.000 0.447 212 S N -1.126 114.584 115.700 0.017 0.000 2.543 212 S HA 0.412 4.882 4.470 -0.000 0.000 0.271 212 S C -1.495 173.184 174.600 0.132 0.000 1.148 212 S CA -0.856 57.410 58.200 0.110 0.000 0.914 212 S CB 2.199 65.496 63.200 0.162 0.000 1.096 212 S HN -0.083 nan 8.310 nan 0.000 0.471 213 V N 5.728 125.747 119.914 0.176 0.000 2.454 213 V HA 0.417 4.537 4.120 -0.000 0.000 0.267 213 V C -1.515 174.701 176.094 0.203 0.000 0.993 213 V CA -0.545 61.854 62.300 0.165 0.000 0.836 213 V CB 0.221 32.097 31.823 0.089 0.000 1.055 213 V HN 0.844 nan 8.190 nan 0.000 0.452 214 Y N 2.258 122.597 120.300 0.065 0.000 2.352 214 Y HA 0.734 5.284 4.550 -0.000 0.000 0.326 214 Y C 0.220 176.173 175.900 0.087 0.000 1.166 214 Y CA -0.899 57.238 58.100 0.061 0.000 1.182 214 Y CB 2.046 40.543 38.460 0.062 0.000 1.216 214 Y HN 0.320 nan 8.280 nan 0.000 0.474 215 V N 2.284 122.307 119.914 0.181 0.000 2.686 215 V HA 0.651 4.771 4.120 -0.000 0.000 0.306 215 V C -0.254 175.891 176.094 0.084 0.000 1.065 215 V CA -0.570 61.804 62.300 0.123 0.000 0.894 215 V CB 1.936 33.798 31.823 0.064 0.000 1.004 215 V HN 0.902 nan 8.190 nan 0.000 0.424 216 T N 2.145 116.757 114.554 0.097 0.000 2.681 216 T HA 0.692 5.042 4.350 -0.000 0.000 0.296 216 T C -0.223 174.498 174.700 0.035 0.000 1.157 216 T CA 0.394 62.534 62.100 0.066 0.000 1.025 216 T CB 2.098 71.031 68.868 0.109 0.000 1.441 216 T HN 0.959 nan 8.240 nan 0.000 0.504 217 T N -1.287 113.277 114.554 0.017 0.000 2.889 217 T HA 0.406 4.756 4.350 -0.000 0.000 0.278 217 T C 1.400 176.106 174.700 0.010 0.000 0.995 217 T CA 0.234 62.324 62.100 -0.017 0.000 0.966 217 T CB 0.273 69.106 68.868 -0.059 0.000 1.237 217 T HN 0.535 nan 8.240 nan 0.000 0.591 218 T N 0.963 115.514 114.554 -0.004 0.000 2.721 218 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 218 T C 1.465 176.197 174.700 0.054 0.000 1.038 218 T CA 1.588 63.715 62.100 0.046 0.000 1.145 218 T CB -0.304 68.633 68.868 0.115 0.000 0.858 218 T HN 0.457 nan 8.240 nan 0.000 0.459 219 M N -0.356 119.267 119.600 0.038 0.000 3.207 219 M HA 0.330 4.810 4.480 -0.000 0.000 0.202 219 M C 1.703 178.048 176.300 0.075 0.000 1.730 219 M CA 0.176 55.504 55.300 0.046 0.000 1.461 219 M CB -1.463 31.175 32.600 0.064 0.000 1.013 219 M HN 0.219 nan 8.290 nan 0.000 0.592 220 G N 3.571 112.426 108.800 0.091 0.000 3.185 220 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.230 220 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.230 220 G C -2.309 172.703 174.900 0.187 0.000 1.240 220 G CA -0.423 44.761 45.100 0.141 0.000 0.859 220 G HN 0.194 nan 8.290 nan 0.000 0.589 221 P HA 0.148 nan 4.420 nan 0.000 0.272 221 P C 0.033 177.386 177.300 0.088 0.000 1.254 221 P CA -0.105 63.110 63.100 0.192 0.000 0.795 221 P CB 0.697 32.362 31.700 -0.060 0.000 1.022 222 S N -1.086 114.679 115.700 0.109 0.000 2.509 222 S HA 0.551 5.021 4.470 -0.000 0.000 0.297 222 S C -0.421 174.187 174.600 0.013 0.000 1.118 222 S CA -0.751 57.514 58.200 0.109 0.000 1.074 222 S CB 0.973 64.320 63.200 0.243 0.000 1.038 222 S HN 0.229 nan 8.310 nan 0.000 0.498 223 V N 2.764 122.617 119.914 -0.101 0.000 2.487 223 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 223 V C 0.252 176.149 176.094 -0.328 0.000 1.028 223 V CA -0.853 61.239 62.300 -0.347 0.000 0.860 223 V CB 1.492 32.961 31.823 -0.591 0.000 0.991 223 V HN 0.981 nan 8.190 nan 0.000 0.427 224 R N 4.429 124.670 120.500 -0.431 0.000 2.288 224 R HA 0.482 4.822 4.340 -0.000 0.000 0.330 224 R C -0.883 175.335 176.300 -0.136 0.000 1.069 224 R CA -0.364 55.471 56.100 -0.442 0.000 0.941 224 R CB 0.186 30.099 30.300 -0.646 0.000 0.998 224 R HN 0.692 nan 8.270 nan 0.000 0.452 225 I N 1.566 122.098 120.570 -0.063 0.000 2.530 225 I HA 0.375 4.545 4.170 -0.000 0.000 0.297 225 I C -0.426 175.720 176.117 0.049 0.000 1.011 225 I CA -1.472 59.856 61.300 0.047 0.000 1.107 225 I CB 1.528 39.565 38.000 0.063 0.000 1.285 225 I HN 0.386 nan 8.210 nan 0.000 0.436 226 N N 6.570 125.312 118.700 0.070 0.000 2.411 226 N HA 0.356 5.096 4.740 -0.000 0.000 0.259 226 N C -1.929 173.657 175.510 0.126 0.000 1.103 226 N CA -2.184 50.912 53.050 0.077 0.000 0.954 226 N CB 0.862 39.387 38.487 0.063 0.000 1.085 226 N HN 0.493 nan 8.380 nan 0.000 0.485 227 P HA 0.005 nan 4.420 nan 0.000 0.269 227 P C -0.698 176.782 177.300 0.299 0.000 1.376 227 P CA 0.615 63.843 63.100 0.214 0.000 0.775 227 P CB -0.093 31.733 31.700 0.210 0.000 1.345 228 H N -1.185 117.902 119.070 0.030 0.000 2.777 228 H HA 0.279 4.835 4.556 -0.000 0.000 0.244 228 H C 0.430 175.772 175.328 0.023 0.000 1.185 228 H CA -0.180 55.884 56.048 0.026 0.000 0.945 228 H CB 0.466 30.242 29.762 0.023 0.000 1.994 228 H HN 0.154 nan 8.280 nan 0.000 0.638 229 S N 0.000 115.764 115.700 0.106 0.000 2.498 229 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 229 S CA 0.000 58.241 58.200 0.068 0.000 1.107 229 S CB 0.000 63.239 63.200 0.064 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517