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 3kit_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 0.000 177.303 177.300 0.006 0.000 1.155 2 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.704 31.700 0.006 0.000 0.726 3 K N -0.532 119.862 120.400 -0.011 0.000 2.443 3 K HA 0.222 4.542 4.320 0.000 0.000 0.200 3 K C 0.465 177.140 176.600 0.126 0.000 1.278 3 K CA 0.784 57.048 56.287 -0.039 0.000 0.925 3 K CB 0.801 33.171 32.500 -0.216 0.000 1.225 3 K HN 0.537 nan 8.250 nan 0.000 0.514 4 H N -1.902 117.204 119.070 0.060 0.000 3.024 4 H HA 0.501 5.057 4.556 0.000 0.000 0.305 4 H C -0.214 175.179 175.328 0.109 0.000 1.506 4 H CA -1.179 54.916 56.048 0.078 0.000 1.324 4 H CB 1.696 31.589 29.762 0.219 0.000 1.925 4 H HN 0.104 nan 8.280 nan 0.000 0.661 5 G N -0.152 108.824 108.800 0.294 0.000 2.509 5 G HA2 0.137 4.097 3.960 0.000 0.000 0.328 5 G HA3 0.137 4.097 3.960 0.000 0.000 0.328 5 G C 0.424 175.460 174.900 0.227 0.000 1.194 5 G CA -0.447 44.773 45.100 0.201 0.000 0.967 5 G HN 0.470 nan 8.290 nan 0.000 0.488 6 K N -0.047 120.434 120.400 0.135 0.000 2.137 6 K HA 0.011 4.331 4.320 0.000 0.000 0.202 6 K C 2.146 178.795 176.600 0.083 0.000 1.052 6 K CA 0.423 56.765 56.287 0.091 0.000 0.961 6 K CB -0.217 32.316 32.500 0.056 0.000 0.741 6 K HN 0.541 nan 8.250 nan 0.000 0.452 7 R N -0.283 120.275 120.500 0.097 0.000 2.211 7 R HA -0.206 4.134 4.340 0.000 0.000 0.240 7 R C 1.934 178.305 176.300 0.117 0.000 1.144 7 R CA 1.629 57.781 56.100 0.087 0.000 0.992 7 R CB -0.223 30.130 30.300 0.088 0.000 0.869 7 R HN 0.322 nan 8.270 nan 0.000 0.462 8 Y N -0.313 119.998 120.300 0.019 0.000 2.479 8 Y HA 0.138 4.688 4.550 0.000 0.000 0.283 8 Y C 2.027 177.945 175.900 0.030 0.000 1.109 8 Y CA 0.509 58.617 58.100 0.013 0.000 1.239 8 Y CB -0.076 38.383 38.460 -0.003 0.000 1.108 8 Y HN -0.162 nan 8.280 nan 0.000 0.548 9 R N 0.232 120.659 120.500 -0.121 0.000 2.241 9 R HA -0.079 4.261 4.340 0.000 0.000 0.224 9 R C 1.884 178.085 176.300 -0.165 0.000 1.101 9 R CA 0.966 56.954 56.100 -0.186 0.000 0.995 9 R CB -0.198 30.090 30.300 -0.019 0.000 0.870 9 R HN 0.469 nan 8.270 nan 0.000 0.463 10 A N -0.105 122.647 122.820 -0.114 0.000 2.095 10 A HA 0.077 4.397 4.320 0.000 0.000 0.212 10 A C 1.849 179.375 177.584 -0.096 0.000 1.162 10 A CA 0.180 52.171 52.037 -0.077 0.000 0.753 10 A CB 0.042 19.022 19.000 -0.033 0.000 0.840 10 A HN 0.236 nan 8.150 nan 0.000 0.468 11 L N -0.515 120.624 121.223 -0.140 0.000 2.291 11 L HA -0.007 4.333 4.340 0.000 0.000 0.214 11 L C 1.802 178.580 176.870 -0.153 0.000 1.120 11 L CA 0.501 55.269 54.840 -0.120 0.000 0.799 11 L CB -0.461 41.549 42.059 -0.082 0.000 0.925 11 L HN 0.313 nan 8.230 nan 0.000 0.446 12 L N -0.155 120.922 121.223 -0.242 0.000 2.622 12 L HA -0.082 4.258 4.340 0.000 0.000 0.233 12 L C 2.127 178.941 176.870 -0.094 0.000 1.156 12 L CA 0.245 54.971 54.840 -0.190 0.000 0.866 12 L CB -0.302 41.611 42.059 -0.244 0.000 0.980 12 L HN 0.264 nan 8.230 nan 0.000 0.448 13 E N 0.494 120.648 120.200 -0.077 0.000 2.250 13 E HA -0.048 4.302 4.350 0.000 0.000 0.192 13 E C 0.760 177.350 176.600 -0.017 0.000 0.986 13 E CA 0.717 57.093 56.400 -0.039 0.000 0.849 13 E CB 0.124 29.803 29.700 -0.035 0.000 0.797 13 E HN 0.304 nan 8.360 nan 0.000 0.482 14 K N 0.590 120.977 120.400 -0.022 0.000 3.135 14 K HA 0.208 4.528 4.320 0.000 0.000 0.210 14 K C -0.700 175.896 176.600 -0.006 0.000 1.176 14 K CA -0.146 56.141 56.287 0.001 0.000 1.064 14 K CB 1.136 33.635 32.500 -0.003 0.000 1.009 14 K HN -0.132 nan 8.250 nan 0.000 0.472 15 V N -2.301 117.613 119.914 -0.001 0.000 2.637 15 V HA 0.263 4.383 4.120 0.000 0.000 0.274 15 V C -1.009 175.124 176.094 0.066 0.000 1.004 15 V CA -1.200 61.084 62.300 -0.026 0.000 0.894 15 V CB 1.182 32.948 31.823 -0.094 0.000 1.046 15 V HN 0.127 nan 8.190 nan 0.000 0.467 16 D N 7.822 128.350 120.400 0.213 0.000 2.451 16 D HA 0.226 4.866 4.640 0.000 0.000 0.254 16 D C -0.431 175.965 176.300 0.161 0.000 1.204 16 D CA -0.921 53.192 54.000 0.189 0.000 0.896 16 D CB 1.567 42.495 40.800 0.214 0.000 1.136 16 D HN 0.482 nan 8.370 nan 0.000 0.499 17 P HA -0.143 nan 4.420 nan 0.000 0.227 17 P C -0.362 176.996 177.300 0.096 0.000 1.145 17 P CA 0.869 64.024 63.100 0.091 0.000 0.769 17 P CB 0.054 31.796 31.700 0.070 0.000 0.769 18 N N -1.376 117.381 118.700 0.096 0.000 2.620 18 N HA 0.103 4.843 4.740 0.000 0.000 0.277 18 N C -0.643 174.901 175.510 0.056 0.000 1.726 18 N CA -0.299 52.794 53.050 0.071 0.000 0.840 18 N CB 0.568 39.084 38.487 0.048 0.000 1.379 18 N HN -0.125 nan 8.380 nan 0.000 0.506 19 K N 0.923 121.388 120.400 0.108 0.000 2.422 19 K HA 0.361 4.681 4.320 0.000 0.000 0.251 19 K C -1.109 175.499 176.600 0.013 0.000 0.933 19 K CA -0.537 55.743 56.287 -0.011 0.000 0.798 19 K CB 2.796 35.205 32.500 -0.152 0.000 1.238 19 K HN -0.003 nan 8.250 nan 0.000 0.428 20 V N 5.693 125.546 119.914 -0.101 0.000 2.372 20 V HA 0.191 4.311 4.120 0.000 0.000 0.261 20 V C -0.477 175.551 176.094 -0.110 0.000 1.055 20 V CA -0.441 61.836 62.300 -0.039 0.000 0.930 20 V CB -0.505 31.288 31.823 -0.049 0.000 1.031 20 V HN 0.508 nan 8.190 nan 0.000 0.479 21 Y N 2.806 123.077 120.300 -0.047 0.000 2.354 21 Y HA 0.539 5.089 4.550 0.000 0.000 0.322 21 Y C 1.207 177.096 175.900 -0.018 0.000 1.253 21 Y CA -0.730 57.354 58.100 -0.028 0.000 1.272 21 Y CB 1.158 39.602 38.460 -0.027 0.000 1.255 21 Y HN 0.697 nan 8.280 nan 0.000 0.500 22 T N -2.189 112.446 114.554 0.135 0.000 2.880 22 T HA 0.423 4.773 4.350 0.000 0.000 0.279 22 T C 0.878 175.632 174.700 0.090 0.000 0.990 22 T CA -0.612 61.539 62.100 0.085 0.000 0.938 22 T CB 0.585 69.483 68.868 0.051 0.000 1.206 22 T HN 0.555 nan 8.240 nan 0.000 0.573 23 I N 0.142 120.752 120.570 0.065 0.000 3.578 23 I HA 0.056 4.226 4.170 0.000 0.000 0.295 23 I C 1.176 177.323 176.117 0.051 0.000 1.280 23 I CA 0.484 61.817 61.300 0.056 0.000 1.347 23 I CB -0.230 37.799 38.000 0.049 0.000 1.051 23 I HN 0.597 nan 8.210 nan 0.000 0.460 24 D N 0.390 120.821 120.400 0.052 0.000 2.431 24 D HA -0.078 4.562 4.640 0.000 0.000 0.227 24 D C 1.871 178.203 176.300 0.054 0.000 1.030 24 D CA 0.510 54.537 54.000 0.045 0.000 0.897 24 D CB 0.368 41.189 40.800 0.036 0.000 1.058 24 D HN 0.376 nan 8.370 nan 0.000 0.500 25 E N 0.851 121.094 120.200 0.073 0.000 2.170 25 E HA 0.010 4.360 4.350 0.000 0.000 0.191 25 E C 1.592 178.278 176.600 0.143 0.000 0.981 25 E CA 0.566 57.029 56.400 0.104 0.000 0.830 25 E CB 0.283 30.048 29.700 0.108 0.000 0.775 25 E HN 0.080 nan 8.360 nan 0.000 0.470 26 A N 0.466 123.362 122.820 0.127 0.000 2.140 26 A HA 0.410 4.730 4.320 0.000 0.000 0.209 26 A C 2.115 179.710 177.584 0.018 0.000 1.181 26 A CA 0.632 52.707 52.037 0.064 0.000 0.824 26 A CB 0.056 19.087 19.000 0.053 0.000 0.879 26 A HN 0.301 nan 8.150 nan 0.000 0.480 27 A N 1.046 123.886 122.820 0.033 0.000 2.119 27 A HA -0.084 4.236 4.320 0.000 0.000 0.217 27 A C 2.085 179.680 177.584 0.018 0.000 1.153 27 A CA 1.338 53.388 52.037 0.021 0.000 0.692 27 A CB -0.386 18.633 19.000 0.031 0.000 0.799 27 A HN 0.658 nan 8.150 nan 0.000 0.458 28 R N -1.324 119.191 120.500 0.024 0.000 2.265 28 R HA 0.378 4.718 4.340 0.000 0.000 0.194 28 R C 1.496 177.803 176.300 0.011 0.000 0.931 28 R CA 0.397 56.510 56.100 0.021 0.000 1.032 28 R CB -0.357 29.959 30.300 0.027 0.000 0.980 28 R HN 0.366 nan 8.270 nan 0.000 0.497 29 L N 0.984 122.210 121.223 0.005 0.000 2.567 29 L HA 0.161 4.501 4.340 0.000 0.000 0.225 29 L C 1.301 178.149 176.870 -0.036 0.000 1.119 29 L CA 0.110 54.942 54.840 -0.013 0.000 0.871 29 L CB 0.575 42.624 42.059 -0.017 0.000 1.036 29 L HN 0.041 nan 8.230 nan 0.000 0.459 30 V N -0.637 119.258 119.914 -0.032 0.000 3.174 30 V HA -0.081 4.039 4.120 0.000 0.000 0.254 30 V C 2.300 178.376 176.094 -0.030 0.000 1.120 30 V CA 0.818 63.096 62.300 -0.036 0.000 1.114 30 V CB -0.014 31.789 31.823 -0.035 0.000 0.756 30 V HN 0.284 nan 8.190 nan 0.000 0.467 31 K N 1.475 121.864 120.400 -0.019 0.000 2.228 31 K HA -0.099 4.221 4.320 0.000 0.000 0.202 31 K C 1.838 178.427 176.600 -0.019 0.000 1.051 31 K CA 1.468 57.745 56.287 -0.016 0.000 0.960 31 K CB 0.164 32.666 32.500 0.004 0.000 0.743 31 K HN 0.759 nan 8.250 nan 0.000 0.458 32 E N -0.302 119.889 120.200 -0.015 0.000 2.474 32 E HA 0.022 4.372 4.350 0.000 0.000 0.195 32 E C 1.278 177.867 176.600 -0.018 0.000 1.039 32 E CA 0.000 56.392 56.400 -0.014 0.000 0.881 32 E CB 0.067 29.763 29.700 -0.007 0.000 0.970 32 E HN 0.141 nan 8.360 nan 0.000 0.486 33 L N 0.917 122.126 121.223 -0.023 0.000 2.667 33 L HA 0.347 4.687 4.340 0.000 0.000 0.232 33 L C 0.768 177.630 176.870 -0.014 0.000 1.138 33 L CA -0.258 54.571 54.840 -0.018 0.000 0.921 33 L CB 0.661 42.707 42.059 -0.022 0.000 1.180 33 L HN 0.132 nan 8.230 nan 0.000 0.487 34 A N 0.614 123.414 122.820 -0.033 0.000 3.175 34 A HA 0.311 4.631 4.320 0.000 0.000 0.289 34 A C 0.739 178.287 177.584 -0.061 0.000 1.429 34 A CA -0.327 51.674 52.037 -0.060 0.000 1.155 34 A CB -0.682 18.261 19.000 -0.096 0.000 1.169 34 A HN 0.239 nan 8.150 nan 0.000 0.574 35 T N -0.734 113.805 114.554 -0.025 0.000 3.579 35 T HA 0.635 4.985 4.350 0.000 0.000 0.328 35 T C 0.190 174.892 174.700 0.003 0.000 1.481 35 T CA 0.252 62.345 62.100 -0.011 0.000 1.144 35 T CB 0.197 69.070 68.868 0.009 0.000 1.205 35 T HN 0.811 nan 8.240 nan 0.000 0.812 36 A N 2.368 125.172 122.820 -0.027 0.000 2.437 36 A HA 0.763 5.083 4.320 0.000 0.000 0.288 36 A C 0.351 177.974 177.584 0.065 0.000 1.201 36 A CA -1.174 50.883 52.037 0.034 0.000 0.795 36 A CB 1.226 20.224 19.000 -0.004 0.000 1.359 36 A HN 0.519 nan 8.150 nan 0.000 0.435 37 K N -0.120 120.403 120.400 0.205 0.000 2.684 37 K HA 0.347 4.667 4.320 0.000 0.000 0.215 37 K C -1.092 175.691 176.600 0.305 0.000 1.073 37 K CA 0.172 56.573 56.287 0.190 0.000 1.197 37 K CB -0.292 32.297 32.500 0.147 0.000 0.955 37 K HN 0.507 nan 8.250 nan 0.000 0.473 38 F N -3.278 116.675 119.950 0.006 0.000 2.877 38 F HA 0.343 4.870 4.527 0.000 0.000 0.319 38 F C -1.695 174.110 175.800 0.010 0.000 1.174 38 F CA -1.616 56.388 58.000 0.007 0.000 0.903 38 F CB 0.785 39.786 39.000 0.002 0.000 1.357 38 F HN -0.295 nan 8.300 nan 0.000 0.472 39 D N 2.001 122.347 120.400 -0.089 0.000 2.380 39 D HA 0.212 4.852 4.640 0.000 0.000 0.230 39 D C -0.403 175.676 176.300 -0.368 0.000 1.154 39 D CA 0.168 54.049 54.000 -0.197 0.000 0.859 39 D CB 0.952 41.760 40.800 0.012 0.000 1.045 39 D HN 0.608 nan 8.370 nan 0.000 0.495 40 E N 0.913 120.761 120.200 -0.587 0.000 2.622 40 E HA 0.292 4.642 4.350 0.000 0.000 0.255 40 E C -0.199 176.293 176.600 -0.179 0.000 1.313 40 E CA -0.381 55.748 56.400 -0.451 0.000 1.011 40 E CB 0.843 30.268 29.700 -0.458 0.000 1.173 40 E HN 0.183 nan 8.360 nan 0.000 0.601 41 T N 0.765 115.246 114.554 -0.122 0.000 2.847 41 T HA 0.248 4.598 4.350 0.000 0.000 0.291 41 T C -0.784 173.834 174.700 -0.137 0.000 0.998 41 T CA -0.595 61.424 62.100 -0.135 0.000 0.967 41 T CB 1.023 69.834 68.868 -0.095 0.000 0.954 41 T HN 0.105 nan 8.240 nan 0.000 0.441 42 V N 5.728 125.539 119.914 -0.172 0.000 2.387 42 V HA 0.214 4.334 4.120 0.000 0.000 0.260 42 V C 0.760 176.761 176.094 -0.155 0.000 1.054 42 V CA -0.413 61.804 62.300 -0.138 0.000 0.967 42 V CB -0.193 31.552 31.823 -0.129 0.000 1.036 42 V HN 0.844 nan 8.190 nan 0.000 0.481 43 E N 4.828 124.946 120.200 -0.137 0.000 2.232 43 E HA 0.743 5.093 4.350 0.000 0.000 0.265 43 E C -1.380 175.113 176.600 -0.177 0.000 1.001 43 E CA -0.859 55.422 56.400 -0.197 0.000 0.870 43 E CB 2.276 31.837 29.700 -0.232 0.000 1.175 43 E HN 0.285 nan 8.360 nan 0.000 0.407 44 V N 1.690 121.481 119.914 -0.205 0.000 2.531 44 V HA 0.270 4.390 4.120 0.000 0.000 0.301 44 V C -0.796 175.237 176.094 -0.101 0.000 1.034 44 V CA -0.877 61.392 62.300 -0.052 0.000 0.865 44 V CB 1.362 33.264 31.823 0.132 0.000 0.995 44 V HN 0.629 nan 8.190 nan 0.000 0.424 45 H N 3.034 122.219 119.070 0.192 0.000 2.489 45 H HA 0.862 5.418 4.556 0.000 0.000 0.343 45 H C -0.204 175.212 175.328 0.146 0.000 1.086 45 H CA -0.293 55.858 56.048 0.172 0.000 1.198 45 H CB 2.299 32.149 29.762 0.147 0.000 1.490 45 H HN 0.859 nan 8.280 nan 0.000 0.504 46 A N 2.771 125.702 122.820 0.185 0.000 2.488 46 A HA 0.420 4.740 4.320 0.000 0.000 0.298 46 A C -0.816 176.764 177.584 -0.005 0.000 1.044 46 A CA -0.803 51.294 52.037 0.100 0.000 0.693 46 A CB 1.881 20.902 19.000 0.035 0.000 1.272 46 A HN 0.450 nan 8.150 nan 0.000 0.402 47 K N 1.584 121.981 120.400 -0.004 0.000 2.248 47 K HA 0.610 4.930 4.320 0.000 0.000 0.281 47 K C -1.121 175.404 176.600 -0.125 0.000 1.054 47 K CA -0.263 55.986 56.287 -0.063 0.000 0.903 47 K CB 0.203 32.686 32.500 -0.028 0.000 1.077 47 K HN 0.499 nan 8.250 nan 0.000 0.474 48 L N 2.875 123.973 121.223 -0.209 0.000 2.350 48 L HA 0.367 4.707 4.340 0.000 0.000 0.275 48 L C 1.255 177.999 176.870 -0.211 0.000 1.099 48 L CA 0.072 54.706 54.840 -0.343 0.000 0.808 48 L CB 1.568 43.298 42.059 -0.549 0.000 1.149 48 L HN 0.817 nan 8.230 nan 0.000 0.442 49 G N 3.500 112.197 108.800 -0.171 0.000 3.401 49 G HA2 0.438 4.398 3.960 0.000 0.000 0.251 49 G HA3 0.438 4.398 3.960 0.000 0.000 0.251 49 G C -0.134 174.764 174.900 -0.004 0.000 0.960 49 G CA 0.034 45.105 45.100 -0.047 0.000 1.900 49 G HN 0.445 nan 8.290 nan 0.000 0.645 50 I N -3.234 117.315 120.570 -0.035 0.000 3.067 50 I HA 0.671 4.841 4.170 0.000 0.000 0.312 50 I C -0.872 175.250 176.117 0.008 0.000 1.073 50 I CA -2.458 58.855 61.300 0.021 0.000 1.016 50 I CB 1.713 39.737 38.000 0.040 0.000 1.227 50 I HN -0.087 nan 8.210 nan 0.000 0.456 51 D N 2.737 123.152 120.400 0.025 0.000 2.264 51 D HA 0.432 5.072 4.640 0.000 0.000 0.250 51 D C -1.716 174.591 176.300 0.012 0.000 1.113 51 D CA -1.936 52.074 54.000 0.016 0.000 0.871 51 D CB 1.560 42.373 40.800 0.022 0.000 1.167 51 D HN 0.414 nan 8.370 nan 0.000 0.447 52 P HA -0.157 nan 4.420 nan 0.000 0.212 52 P C 0.777 178.083 177.300 0.010 0.000 1.180 52 P CA 0.951 64.053 63.100 0.003 0.000 0.902 52 P CB 0.016 31.716 31.700 -0.000 0.000 0.778 53 R N -0.267 120.238 120.500 0.010 0.000 2.535 53 R HA 0.088 4.428 4.340 0.000 0.000 0.233 53 R C 0.349 176.658 176.300 0.014 0.000 1.202 53 R CA 0.131 56.238 56.100 0.011 0.000 1.205 53 R CB -0.927 29.378 30.300 0.009 0.000 1.153 53 R HN -0.001 nan 8.270 nan 0.000 0.512 54 R N 1.551 122.062 120.500 0.018 0.000 2.593 54 R HA 0.081 4.421 4.340 0.000 0.000 0.282 54 R C 0.474 176.789 176.300 0.024 0.000 1.300 54 R CA -0.064 56.049 56.100 0.021 0.000 1.221 54 R CB 0.532 30.849 30.300 0.028 0.000 1.157 54 R HN 0.190 nan 8.270 nan 0.000 0.555 55 S N 1.636 117.348 115.700 0.020 0.000 2.461 55 S HA -0.155 4.315 4.470 0.000 0.000 0.246 55 S C 0.771 175.385 174.600 0.022 0.000 1.007 55 S CA 1.781 59.993 58.200 0.020 0.000 0.976 55 S CB 0.067 63.276 63.200 0.016 0.000 0.763 55 S HN 0.662 nan 8.310 nan 0.000 0.508 56 D N -0.332 120.082 120.400 0.023 0.000 2.788 56 D HA 0.240 4.880 4.640 0.000 0.000 0.289 56 D C 0.097 176.416 176.300 0.031 0.000 1.340 56 D CA -0.282 53.732 54.000 0.024 0.000 0.831 56 D CB -0.002 40.807 40.800 0.016 0.000 1.103 56 D HN 0.427 nan 8.370 nan 0.000 0.476 167 D N 0.160 120.550 120.400 -0.018 0.000 2.342 167 D HA 0.187 4.827 4.640 0.000 0.000 0.284 167 D C 0.549 176.855 176.300 0.011 0.000 1.198 167 D CA -0.119 53.898 54.000 0.027 0.000 1.061 167 D CB 0.440 41.281 40.800 0.069 0.000 1.130 167 D HN 0.685 nan 8.370 nan 0.000 0.541 168 K N -1.337 119.073 120.400 0.016 0.000 2.675 168 K HA 0.220 4.540 4.320 0.000 0.000 0.213 168 K C 0.208 176.810 176.600 0.003 0.000 1.074 168 K CA -0.146 56.146 56.287 0.009 0.000 1.172 168 K CB -0.124 32.383 32.500 0.011 0.000 0.927 168 K HN 0.512 nan 8.250 nan 0.000 0.471 169 T N -5.433 109.118 114.554 -0.004 0.000 3.073 169 T HA 0.254 4.604 4.350 0.000 0.000 0.264 169 T C 1.166 175.851 174.700 -0.026 0.000 0.893 169 T CA 0.297 62.391 62.100 -0.011 0.000 0.863 169 T CB 0.736 69.600 68.868 -0.007 0.000 1.247 169 T HN 0.355 nan 8.240 nan 0.000 0.546 170 G N 1.213 109.989 108.800 -0.041 0.000 2.148 170 G HA2 0.273 4.233 3.960 0.000 0.000 0.157 170 G HA3 0.273 4.233 3.960 0.000 0.000 0.157 170 G C 0.087 174.922 174.900 -0.108 0.000 1.012 170 G CA -0.210 44.847 45.100 -0.072 0.000 0.677 170 G HN 1.180 nan 8.290 nan 0.000 0.506 171 A N -0.349 122.405 122.820 -0.111 0.000 2.312 171 A HA 0.893 5.213 4.320 0.000 0.000 0.326 171 A C -0.390 176.962 177.584 -0.388 0.000 1.172 171 A CA -0.522 51.411 52.037 -0.172 0.000 0.821 171 A CB 1.445 20.412 19.000 -0.054 0.000 1.166 171 A HN 1.121 nan 8.150 nan 0.000 0.493 172 I N 1.067 121.377 120.570 -0.433 0.000 2.646 172 I HA 0.589 4.759 4.170 0.000 0.000 0.299 172 I C -0.107 175.755 176.117 -0.424 0.000 1.036 172 I CA -0.117 60.913 61.300 -0.450 0.000 1.074 172 I CB 1.453 39.319 38.000 -0.224 0.000 1.258 172 I HN 0.831 nan 8.210 nan 0.000 0.430 173 H N 4.354 123.564 119.070 0.234 0.000 4.163 173 H HA 0.924 5.480 4.556 0.000 0.000 0.404 173 H C -0.618 174.799 175.328 0.148 0.000 1.538 173 H CA -0.661 55.527 56.048 0.234 0.000 1.059 173 H CB 0.483 30.424 29.762 0.298 0.000 1.175 173 H HN 0.772 nan 8.280 nan 0.000 0.763 174 A N 0.497 123.395 122.820 0.129 0.000 2.435 174 A HA 0.046 4.366 4.320 0.000 0.000 0.686 174 A C -3.043 174.358 177.584 -0.305 0.000 0.138 174 A CA -0.476 51.491 52.037 -0.117 0.000 0.024 174 A CB -1.825 17.041 19.000 -0.224 0.000 3.974 174 A HN 0.469 nan 8.150 nan 0.000 0.548 175 P HA 0.651 nan 4.420 nan 0.000 0.293 175 P C -0.243 176.842 177.300 -0.359 0.000 1.291 175 P CA 0.100 63.031 63.100 -0.281 0.000 0.867 175 P CB 1.640 33.229 31.700 -0.184 0.000 1.074 176 V N -1.184 118.529 119.914 -0.334 0.000 2.546 176 V HA 0.770 4.890 4.120 0.000 0.000 0.260 176 V C 0.035 175.906 176.094 -0.371 0.000 0.933 176 V CA 0.083 62.185 62.300 -0.330 0.000 0.994 176 V CB 0.123 31.761 31.823 -0.309 0.000 1.160 176 V HN 1.029 nan 8.190 nan 0.000 0.523 177 G N 1.528 110.022 108.800 -0.510 0.000 2.331 177 G HA2 0.235 4.195 3.960 0.000 0.000 0.402 177 G HA3 0.235 4.195 3.960 0.000 0.000 0.402 177 G C -1.341 173.082 174.900 -0.795 0.000 1.275 177 G CA -0.656 43.845 45.100 -0.999 0.000 1.003 177 G HN 0.517 nan 8.290 nan 0.000 0.500 178 K N -0.926 118.915 120.400 -0.933 0.000 2.331 178 K HA 0.835 5.155 4.320 0.000 0.000 0.238 178 K C 0.909 177.432 176.600 -0.130 0.000 1.058 178 K CA -0.229 55.882 56.287 -0.294 0.000 0.871 178 K CB 1.308 33.824 32.500 0.027 0.000 1.292 178 K HN 1.249 nan 8.250 nan 0.000 0.470 179 A N 0.335 123.107 122.820 -0.080 0.000 2.291 179 A HA 0.020 4.340 4.320 0.000 0.000 0.220 179 A C 0.996 178.583 177.584 0.004 0.000 1.262 179 A CA 0.920 52.915 52.037 -0.070 0.000 0.867 179 A CB -0.717 18.193 19.000 -0.149 0.000 0.888 179 A HN 0.605 nan 8.150 nan 0.000 0.487 180 S N -2.223 113.540 115.700 0.105 0.000 2.691 180 S HA 0.314 4.784 4.470 0.000 0.000 0.258 180 S C 0.129 174.835 174.600 0.177 0.000 1.078 180 S CA -0.432 57.835 58.200 0.113 0.000 1.000 180 S CB -0.419 62.832 63.200 0.085 0.000 0.942 180 S HN 0.106 nan 8.310 nan 0.000 0.521 181 F N 4.284 124.214 119.950 -0.033 0.000 2.594 181 F HA 0.224 4.751 4.527 0.000 0.000 0.384 181 F C -2.012 173.777 175.800 -0.020 0.000 1.060 181 F CA -1.223 56.762 58.000 -0.025 0.000 1.278 181 F CB -0.563 38.422 39.000 -0.027 0.000 0.977 181 F HN 0.094 nan 8.300 nan 0.000 0.576 182 P HA 0.012 nan 4.420 nan 0.000 0.269 182 P C -2.067 175.276 177.300 0.071 0.000 1.217 182 P CA -0.708 62.417 63.100 0.042 0.000 0.783 182 P CB 0.202 31.898 31.700 -0.008 0.000 0.898 183 P HA -0.115 nan 4.420 nan 0.000 0.231 183 P C 0.362 177.690 177.300 0.047 0.000 1.158 183 P CA 1.318 64.445 63.100 0.045 0.000 0.763 183 P CB 0.042 31.761 31.700 0.031 0.000 0.805 184 E N -1.725 118.502 120.200 0.046 0.000 2.476 184 E HA 0.043 4.393 4.350 0.000 0.000 0.199 184 E C 1.388 178.026 176.600 0.063 0.000 1.021 184 E CA 0.363 56.789 56.400 0.043 0.000 0.907 184 E CB 0.051 29.766 29.700 0.025 0.000 0.974 184 E HN 0.004 nan 8.360 nan 0.000 0.489 185 K N -0.334 120.127 120.400 0.101 0.000 2.354 185 K HA 0.284 4.604 4.320 0.000 0.000 0.194 185 K C 1.166 177.874 176.600 0.179 0.000 1.038 185 K CA 0.265 56.659 56.287 0.177 0.000 1.052 185 K CB 0.539 33.208 32.500 0.282 0.000 0.861 185 K HN 0.066 nan 8.250 nan 0.000 0.535 186 L N -1.184 120.110 121.223 0.118 0.000 2.349 186 L HA 0.219 4.559 4.340 0.000 0.000 0.200 186 L C 2.018 178.916 176.870 0.046 0.000 1.064 186 L CA 0.690 55.565 54.840 0.058 0.000 0.821 186 L CB -0.324 41.761 42.059 0.043 0.000 1.027 186 L HN 0.027 nan 8.230 nan 0.000 0.476 187 A N -0.511 122.339 122.820 0.050 0.000 2.067 187 A HA -0.179 4.141 4.320 0.000 0.000 0.219 187 A C 1.757 179.367 177.584 0.044 0.000 1.158 187 A CA 1.594 53.657 52.037 0.044 0.000 0.661 187 A CB -0.297 18.727 19.000 0.040 0.000 0.801 187 A HN 0.351 nan 8.150 nan 0.000 0.452 188 D N -1.437 118.993 120.400 0.049 0.000 2.355 188 D HA -0.017 4.623 4.640 0.000 0.000 0.206 188 D C 1.237 177.568 176.300 0.052 0.000 1.010 188 D CA 0.544 54.572 54.000 0.046 0.000 0.875 188 D CB 0.003 40.830 40.800 0.045 0.000 0.966 188 D HN 0.428 nan 8.370 nan 0.000 0.512 189 N N 0.325 119.059 118.700 0.057 0.000 2.373 189 N HA 0.011 4.751 4.740 0.000 0.000 0.181 189 N C 1.540 177.087 175.510 0.061 0.000 1.082 189 N CA 0.085 53.167 53.050 0.053 0.000 0.885 189 N CB 0.315 38.826 38.487 0.040 0.000 0.977 189 N HN -0.046 nan 8.380 nan 0.000 0.462 190 I N 0.651 121.257 120.570 0.060 0.000 2.353 190 I HA -0.093 4.077 4.170 0.000 0.000 0.248 190 I C 1.741 177.920 176.117 0.102 0.000 1.119 190 I CA 1.007 62.358 61.300 0.085 0.000 1.417 190 I CB -0.527 37.510 38.000 0.062 0.000 1.078 190 I HN 0.211 nan 8.210 nan 0.000 0.421 191 R N 0.364 120.905 120.500 0.069 0.000 2.236 191 R HA 0.052 4.392 4.340 0.000 0.000 0.208 191 R C 2.095 178.431 176.300 0.059 0.000 1.036 191 R CA 0.917 57.045 56.100 0.047 0.000 1.001 191 R CB -0.067 30.248 30.300 0.025 0.000 0.896 191 R HN 0.261 nan 8.270 nan 0.000 0.464 192 A N 0.022 122.894 122.820 0.088 0.000 2.067 192 A HA -0.080 4.240 4.320 0.000 0.000 0.217 192 A C 1.558 179.244 177.584 0.171 0.000 1.156 192 A CA 0.586 52.683 52.037 0.099 0.000 0.683 192 A CB -0.170 18.880 19.000 0.084 0.000 0.808 192 A HN 0.280 nan 8.150 nan 0.000 0.455 193 F N 0.007 119.950 119.950 -0.012 0.000 2.619 193 F HA 0.174 4.701 4.527 0.000 0.000 0.293 193 F C 1.709 177.502 175.800 -0.012 0.000 1.119 193 F CA -0.312 57.675 58.000 -0.022 0.000 1.445 193 F CB 0.088 39.068 39.000 -0.034 0.000 1.119 193 F HN 0.067 nan 8.300 nan 0.000 0.573 194 I N 0.535 121.099 120.570 -0.009 0.000 2.163 194 I HA -0.195 3.975 4.170 0.000 0.000 0.240 194 I C 2.049 178.126 176.117 -0.068 0.000 1.081 194 I CA 1.234 62.483 61.300 -0.084 0.000 1.353 194 I CB -1.133 36.851 38.000 -0.026 0.000 1.054 194 I HN 0.081 nan 8.210 nan 0.000 0.407 195 R N 0.798 121.287 120.500 -0.019 0.000 2.339 195 R HA 0.053 4.393 4.340 0.000 0.000 0.199 195 R C 1.903 178.215 176.300 0.020 0.000 1.018 195 R CA 0.730 56.830 56.100 0.000 0.000 1.036 195 R CB -0.146 30.160 30.300 0.010 0.000 0.899 195 R HN 0.319 nan 8.270 nan 0.000 0.473 196 A N 0.481 123.292 122.820 -0.015 0.000 2.081 196 A HA 0.079 4.399 4.320 0.000 0.000 0.214 196 A C 1.864 179.355 177.584 -0.156 0.000 1.158 196 A CA 0.502 52.521 52.037 -0.030 0.000 0.724 196 A CB 0.131 19.160 19.000 0.048 0.000 0.826 196 A HN 0.168 nan 8.150 nan 0.000 0.463 197 L N -1.297 119.840 121.223 -0.144 0.000 2.388 197 L HA 0.100 4.440 4.340 0.000 0.000 0.209 197 L C 1.545 178.515 176.870 0.168 0.000 1.061 197 L CA 0.344 55.157 54.840 -0.045 0.000 0.834 197 L CB -0.281 41.699 42.059 -0.132 0.000 1.029 197 L HN 0.293 nan 8.230 nan 0.000 0.473 198 E N 0.922 121.180 120.200 0.097 0.000 2.461 198 E HA -0.009 4.341 4.350 0.000 0.000 0.196 198 E C 1.134 177.741 176.600 0.011 0.000 1.129 198 E CA 0.455 56.886 56.400 0.052 0.000 0.902 198 E CB 0.124 29.841 29.700 0.029 0.000 0.963 198 E HN 0.428 nan 8.360 nan 0.000 0.503 199 A N -0.193 122.690 122.820 0.106 0.000 2.551 199 A HA 0.151 4.471 4.320 0.000 0.000 0.252 199 A C 0.410 178.064 177.584 0.117 0.000 1.199 199 A CA -0.267 51.836 52.037 0.110 0.000 0.972 199 A CB 0.195 19.294 19.000 0.166 0.000 1.153 199 A HN 0.121 nan 8.150 nan 0.000 0.559 200 H N -0.280 118.760 119.070 -0.050 0.000 2.649 200 H HA 0.243 4.799 4.556 0.000 0.000 0.258 200 H C 0.130 175.411 175.328 -0.078 0.000 1.165 200 H CA -0.338 55.696 56.048 -0.022 0.000 1.006 200 H CB 0.244 30.035 29.762 0.048 0.000 1.743 200 H HN 0.310 nan 8.280 nan 0.000 0.609 201 K N 2.765 123.017 120.400 -0.246 0.000 2.315 201 K HA 0.152 4.472 4.320 0.000 0.000 0.291 201 K C -2.303 174.107 176.600 -0.315 0.000 1.074 201 K CA -1.562 54.296 56.287 -0.715 0.000 0.936 201 K CB 0.322 32.142 32.500 -1.134 0.000 1.049 201 K HN 0.028 nan 8.250 nan 0.000 0.471 202 P HA -0.107 nan 4.420 nan 0.000 0.270 202 P C 0.515 177.774 177.300 -0.068 0.000 1.216 202 P CA -0.161 62.916 63.100 -0.038 0.000 0.788 202 P CB 0.580 32.311 31.700 0.052 0.000 0.883 203 E N 0.899 121.074 120.200 -0.040 0.000 2.023 203 E HA -0.113 4.237 4.350 0.000 0.000 0.196 203 E C 1.750 178.336 176.600 -0.025 0.000 1.003 203 E CA 1.979 58.356 56.400 -0.038 0.000 0.809 203 E CB -0.807 28.879 29.700 -0.024 0.000 0.755 203 E HN 0.668 nan 8.360 nan 0.000 0.449 204 G N 0.222 109.020 108.800 -0.004 0.000 3.518 204 G HA2 0.304 4.264 3.960 0.000 0.000 0.273 204 G HA3 0.304 4.264 3.960 0.000 0.000 0.273 204 G C 0.182 175.100 174.900 0.030 0.000 1.199 204 G CA 0.233 45.339 45.100 0.009 0.000 0.899 204 G HN 0.208 nan 8.290 nan 0.000 0.533 205 A N 1.791 124.634 122.820 0.039 0.000 2.545 205 A HA 0.438 4.758 4.320 0.000 0.000 0.297 205 A C 0.745 178.387 177.584 0.097 0.000 1.340 205 A CA -0.315 51.785 52.037 0.104 0.000 1.016 205 A CB -0.312 18.794 19.000 0.176 0.000 1.122 205 A HN 0.485 nan 8.150 nan 0.000 0.537 206 K N 2.859 123.308 120.400 0.080 0.000 2.183 206 K HA 0.717 5.037 4.320 0.000 0.000 0.274 206 K C 0.313 176.956 176.600 0.072 0.000 1.009 206 K CA 0.024 56.349 56.287 0.063 0.000 0.888 206 K CB 1.228 33.752 32.500 0.039 0.000 1.078 206 K HN 1.303 nan 8.250 nan 0.000 0.459 207 G N 1.160 110.002 108.800 0.070 0.000 2.343 207 G HA2 -0.139 3.821 3.960 0.000 0.000 0.562 207 G HA3 -0.139 3.821 3.960 0.000 0.000 0.562 207 G C -1.117 173.836 174.900 0.088 0.000 1.269 207 G CA -1.046 44.092 45.100 0.064 0.000 1.011 207 G HN 0.452 nan 8.290 nan 0.000 0.498 208 T N 1.740 116.336 114.554 0.070 0.000 2.855 208 T HA 0.293 4.643 4.350 0.000 0.000 0.290 208 T C 1.219 175.989 174.700 0.116 0.000 0.941 208 T CA 0.371 62.522 62.100 0.084 0.000 1.030 208 T CB 0.297 69.190 68.868 0.041 0.000 0.935 208 T HN 0.684 nan 8.240 nan 0.000 0.564 209 F N 3.665 123.621 119.950 0.011 0.000 2.204 209 F HA -0.100 4.428 4.527 0.000 0.000 0.301 209 F C 0.694 176.497 175.800 0.004 0.000 1.058 209 F CA 1.425 59.429 58.000 0.007 0.000 1.313 209 F CB -0.059 38.947 39.000 0.009 0.000 1.051 209 F HN 0.456 nan 8.300 nan 0.000 0.505 210 L N 0.235 121.461 121.223 0.006 0.000 2.470 210 L HA 0.268 4.608 4.340 0.000 0.000 0.256 210 L C 1.130 177.999 176.870 -0.001 0.000 1.357 210 L CA -0.428 54.375 54.840 -0.062 0.000 0.902 210 L CB 0.962 43.025 42.059 0.006 0.000 1.121 210 L HN -0.165 nan 8.230 nan 0.000 0.507 211 R N 0.137 120.629 120.500 -0.014 0.000 2.070 211 R HA -0.029 4.311 4.340 0.000 0.000 0.232 211 R C 0.821 177.142 176.300 0.035 0.000 1.138 211 R CA 1.142 57.249 56.100 0.012 0.000 0.936 211 R CB 0.134 30.440 30.300 0.010 0.000 0.839 211 R HN 0.376 nan 8.270 nan 0.000 0.429 212 S N -0.066 115.671 115.700 0.061 0.000 2.502 212 S HA 0.458 4.928 4.470 0.000 0.000 0.304 212 S C -1.035 173.672 174.600 0.178 0.000 1.097 212 S CA -0.772 57.508 58.200 0.133 0.000 1.045 212 S CB 1.749 65.089 63.200 0.234 0.000 1.019 212 S HN -0.039 nan 8.310 nan 0.000 0.481 213 V N 5.472 125.480 119.914 0.156 0.000 2.531 213 V HA 0.567 4.687 4.120 0.000 0.000 0.301 213 V C -1.567 174.627 176.094 0.166 0.000 1.034 213 V CA -0.631 61.776 62.300 0.178 0.000 0.865 213 V CB 1.267 33.143 31.823 0.088 0.000 0.995 213 V HN 0.879 nan 8.190 nan 0.000 0.424 214 Y N 2.444 122.795 120.300 0.085 0.000 2.462 214 Y HA 0.693 5.243 4.550 0.000 0.000 0.346 214 Y C -0.137 175.807 175.900 0.074 0.000 0.976 214 Y CA -1.071 57.079 58.100 0.084 0.000 1.044 214 Y CB 2.430 40.952 38.460 0.104 0.000 1.230 214 Y HN 0.355 nan 8.280 nan 0.000 0.455 215 V N 2.800 122.814 119.914 0.166 0.000 2.326 215 V HA 0.498 4.618 4.120 0.000 0.000 0.281 215 V C -0.208 175.930 176.094 0.073 0.000 1.015 215 V CA -0.474 61.878 62.300 0.086 0.000 0.823 215 V CB 1.376 33.220 31.823 0.035 0.000 1.009 215 V HN 0.853 nan 8.190 nan 0.000 0.436 216 T N 3.061 117.658 114.554 0.071 0.000 2.916 216 T HA 0.679 5.029 4.350 0.000 0.000 0.292 216 T C 0.278 174.981 174.700 0.004 0.000 1.055 216 T CA 0.167 62.304 62.100 0.061 0.000 1.009 216 T CB 1.920 70.862 68.868 0.123 0.000 1.118 216 T HN 0.829 nan 8.240 nan 0.000 0.497 217 T N 0.693 115.244 114.554 -0.006 0.000 2.891 217 T HA 0.327 4.677 4.350 0.000 0.000 0.294 217 T C 1.476 176.165 174.700 -0.019 0.000 1.065 217 T CA 0.025 62.102 62.100 -0.038 0.000 0.936 217 T CB -0.284 68.551 68.868 -0.056 0.000 1.415 217 T HN 0.512 nan 8.240 nan 0.000 0.572 218 T N 0.718 115.258 114.554 -0.024 0.000 2.777 218 T HA 0.019 4.369 4.350 0.000 0.000 0.266 218 T C 1.581 176.300 174.700 0.031 0.000 1.040 218 T CA 1.120 63.236 62.100 0.027 0.000 1.141 218 T CB -0.203 68.728 68.868 0.106 0.000 0.868 218 T HN 0.415 nan 8.240 nan 0.000 0.444 219 M N -0.085 119.528 119.600 0.021 0.000 2.338 219 M HA 0.321 4.801 4.480 0.000 0.000 0.276 219 M C 1.259 177.556 176.300 -0.005 0.000 1.057 219 M CA 0.005 55.310 55.300 0.009 0.000 1.079 219 M CB -0.435 32.203 32.600 0.064 0.000 1.547 219 M HN 0.109 nan 8.290 nan 0.000 0.549 220 G N 2.563 111.375 108.800 0.019 0.000 2.507 220 G HA2 0.473 4.433 3.960 0.000 0.000 0.271 220 G HA3 0.473 4.433 3.960 0.000 0.000 0.271 220 G C -2.424 172.523 174.900 0.079 0.000 1.189 220 G CA -0.775 44.371 45.100 0.076 0.000 0.859 220 G HN 0.046 nan 8.290 nan 0.000 0.542 221 P HA 0.135 nan 4.420 nan 0.000 0.288 221 P C 0.001 177.368 177.300 0.113 0.000 1.291 221 P CA -0.188 63.012 63.100 0.165 0.000 0.766 221 P CB 0.651 32.540 31.700 0.315 0.000 1.242 222 S N -1.808 113.982 115.700 0.150 0.000 2.568 222 S HA 0.598 5.068 4.470 0.000 0.000 0.302 222 S C -0.468 174.233 174.600 0.168 0.000 1.082 222 S CA -0.778 57.538 58.200 0.193 0.000 1.009 222 S CB 1.139 64.532 63.200 0.321 0.000 1.069 222 S HN 0.226 nan 8.310 nan 0.000 0.500 223 V N 1.930 121.869 119.914 0.041 0.000 2.555 223 V HA 0.509 4.629 4.120 0.000 0.000 0.302 223 V C 0.291 176.242 176.094 -0.239 0.000 1.038 223 V CA -0.912 61.296 62.300 -0.154 0.000 0.887 223 V CB 1.685 33.303 31.823 -0.342 0.000 0.991 223 V HN 0.953 nan 8.190 nan 0.000 0.434 224 R N 3.847 124.121 120.500 -0.376 0.000 2.351 224 R HA 0.433 4.774 4.340 0.000 0.000 0.318 224 R C -0.988 175.244 176.300 -0.113 0.000 1.055 224 R CA -0.196 55.612 56.100 -0.487 0.000 0.968 224 R CB 0.205 30.232 30.300 -0.456 0.000 0.974 224 R HN 0.687 nan 8.270 nan 0.000 0.439 225 I N 0.958 121.478 120.570 -0.083 0.000 2.608 225 I HA 0.353 4.523 4.170 0.000 0.000 0.295 225 I C -0.594 175.540 176.117 0.028 0.000 1.049 225 I CA -1.221 60.094 61.300 0.025 0.000 1.063 225 I CB 1.782 39.810 38.000 0.048 0.000 1.248 225 I HN 0.307 nan 8.210 nan 0.000 0.424 226 N N 6.309 125.037 118.700 0.046 0.000 2.406 226 N HA 0.325 5.065 4.740 0.000 0.000 0.265 226 N C -1.828 173.746 175.510 0.105 0.000 1.203 226 N CA -1.619 51.466 53.050 0.059 0.000 0.945 226 N CB 0.704 39.218 38.487 0.045 0.000 1.165 226 N HN 0.513 nan 8.380 nan 0.000 0.485 227 P HA 0.006 nan 4.420 nan 0.000 0.263 227 P C -0.482 176.931 177.300 0.188 0.000 1.386 227 P CA 0.673 63.867 63.100 0.157 0.000 0.797 227 P CB 0.136 31.923 31.700 0.146 0.000 1.381 228 H N -1.609 117.473 119.070 0.020 0.000 3.233 228 H HA 0.194 4.750 4.556 0.000 0.000 0.263 228 H C 0.913 176.250 175.328 0.016 0.000 1.168 228 H CA 0.160 56.219 56.048 0.018 0.000 1.159 228 H CB 0.741 30.512 29.762 0.015 0.000 1.593 228 H HN 0.179 nan 8.280 nan 0.000 0.580 229 S N 0.000 115.768 115.700 0.113 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 63.236 63.200 0.060 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517