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 1dqt_1_C DATA FIRST_RESID 1 DATA SEQUENCE IQVTQPSVVL ASSHGVASFP cEYSPSHNTD EVRVTVLRQT NDQMTEVcAT DATA SEQUENCE TFTEKNTVGF LDYPFcSGTF NESRVNLTIQ GLRAVDTGLY LcKVELMYPP DATA SEQUENCE PYFVGMGNGT QIYVIDP 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.030 176.117 -0.144 0.000 1.063 1 I CA 0.000 61.079 61.300 -0.368 0.000 1.566 1 I CB 0.000 37.731 38.000 -0.448 0.000 1.214 2 Q N 5.380 125.145 119.800 -0.058 0.000 2.378 2 Q HA 0.755 5.095 4.340 0.001 0.000 0.262 2 Q C -2.238 173.843 176.000 0.135 0.000 0.978 2 Q CA -0.926 54.900 55.803 0.037 0.000 0.918 2 Q CB 2.962 31.708 28.738 0.013 0.000 1.415 2 Q HN 0.321 nan 8.270 nan 0.000 0.409 3 V N 2.068 122.069 119.914 0.145 0.000 2.540 3 V HA 0.770 4.890 4.120 0.001 0.000 0.302 3 V C -0.233 175.943 176.094 0.137 0.000 1.035 3 V CA -0.095 62.319 62.300 0.189 0.000 0.873 3 V CB 1.767 33.709 31.823 0.199 0.000 0.992 3 V HN 0.998 nan 8.190 nan 0.000 0.428 4 T N 2.019 116.657 114.554 0.140 0.000 2.906 4 T HA 0.863 5.213 4.350 0.001 0.000 0.295 4 T C -0.992 173.790 174.700 0.137 0.000 1.061 4 T CA -0.811 61.355 62.100 0.110 0.000 1.000 4 T CB 2.314 71.228 68.868 0.078 0.000 1.103 4 T HN 0.796 nan 8.240 nan 0.000 0.486 5 Q N -0.145 119.726 119.800 0.119 0.000 2.511 5 Q HA 0.663 5.003 4.340 0.001 0.000 0.289 5 Q C -3.196 172.847 176.000 0.071 0.000 1.021 5 Q CA -2.303 53.589 55.803 0.149 0.000 0.785 5 Q CB 0.676 29.532 28.738 0.197 0.000 1.472 5 Q HN 0.393 nan 8.270 nan 0.000 0.411 6 P HA -0.006 nan 4.420 nan 0.000 0.269 6 P C 0.357 177.628 177.300 -0.049 0.000 1.215 6 P CA -0.012 63.091 63.100 0.004 0.000 0.780 6 P CB 0.851 32.559 31.700 0.014 0.000 0.898 7 S N 0.502 116.191 115.700 -0.019 0.000 2.414 7 S HA 0.042 4.513 4.470 0.001 0.000 0.227 7 S C 0.581 175.173 174.600 -0.013 0.000 1.022 7 S CA 0.570 58.761 58.200 -0.015 0.000 0.958 7 S CB -0.192 63.015 63.200 0.011 0.000 0.797 7 S HN 0.231 nan 8.310 nan 0.000 0.493 8 V N 1.129 121.044 119.914 0.002 0.000 2.760 8 V HA 0.664 4.784 4.120 0.001 0.000 0.309 8 V C -1.068 175.040 176.094 0.023 0.000 1.077 8 V CA -0.766 61.568 62.300 0.057 0.000 0.910 8 V CB 2.030 33.927 31.823 0.123 0.000 1.008 8 V HN 0.214 nan 8.190 nan 0.000 0.424 9 V N 5.195 125.127 119.914 0.030 0.000 2.686 9 V HA 0.491 4.612 4.120 0.001 0.000 0.306 9 V C -0.626 175.525 176.094 0.096 0.000 1.065 9 V CA -0.530 61.784 62.300 0.025 0.000 0.894 9 V CB 2.155 33.947 31.823 -0.051 0.000 1.004 9 V HN 0.677 nan 8.190 nan 0.000 0.424 10 L N 4.504 125.779 121.223 0.086 0.000 2.259 10 L HA 0.661 5.002 4.340 0.001 0.000 0.288 10 L C 0.770 177.676 176.870 0.060 0.000 1.051 10 L CA -0.397 54.499 54.840 0.092 0.000 0.824 10 L CB 1.266 43.356 42.059 0.052 0.000 1.206 10 L HN 0.761 nan 8.230 nan 0.000 0.429 11 A N 2.884 125.738 122.820 0.058 0.000 2.483 11 A HA 0.334 4.654 4.320 0.001 0.000 0.238 11 A C 0.783 178.383 177.584 0.026 0.000 1.070 11 A CA -0.106 51.951 52.037 0.034 0.000 0.770 11 A CB 0.359 19.370 19.000 0.019 0.000 1.008 11 A HN 0.799 nan 8.150 nan 0.000 0.497 12 S N 1.131 116.841 115.700 0.017 0.000 2.596 12 S HA 0.169 4.639 4.470 0.001 0.000 0.260 12 S C 1.333 175.923 174.600 -0.017 0.000 1.336 12 S CA 0.163 58.356 58.200 -0.010 0.000 0.993 12 S CB 0.606 63.798 63.200 -0.014 0.000 0.923 12 S HN 1.746 nan 8.310 nan 0.000 0.567 13 S N -0.416 115.235 115.700 -0.082 0.000 2.474 13 S HA -0.113 4.358 4.470 0.001 0.000 0.235 13 S C 1.055 175.671 174.600 0.026 0.000 0.997 13 S CA 0.963 59.123 58.200 -0.067 0.000 0.949 13 S CB -0.998 62.121 63.200 -0.135 0.000 0.766 13 S HN 0.880 nan 8.310 nan 0.000 0.517 14 H N 0.647 119.727 119.070 0.017 0.000 2.517 14 H HA 0.391 4.947 4.556 0.000 0.000 0.282 14 H C 1.338 176.677 175.328 0.018 0.000 1.023 14 H CA -0.209 55.851 56.048 0.020 0.000 1.169 14 H CB 0.089 29.865 29.762 0.024 0.000 1.454 14 H HN 0.574 nan 8.280 nan 0.000 0.556 15 G N 1.237 110.106 108.800 0.115 0.000 2.182 15 G HA2 -0.259 3.702 3.960 0.001 0.000 0.248 15 G HA3 -0.259 3.702 3.960 0.001 0.000 0.248 15 G C -0.235 174.695 174.900 0.049 0.000 1.042 15 G CA 0.224 45.360 45.100 0.060 0.000 0.775 15 G HN 0.214 nan 8.290 nan 0.000 0.501 16 V N -0.035 119.914 119.914 0.058 0.000 2.459 16 V HA 0.847 4.968 4.120 0.001 0.000 0.295 16 V C 0.461 176.573 176.094 0.030 0.000 1.029 16 V CA -0.150 62.177 62.300 0.045 0.000 0.874 16 V CB 1.769 33.630 31.823 0.062 0.000 0.985 16 V HN 1.359 nan 8.190 nan 0.000 0.438 17 A N 3.590 126.422 122.820 0.020 0.000 2.357 17 A HA 0.816 5.137 4.320 0.001 0.000 0.295 17 A C -0.340 177.308 177.584 0.106 0.000 1.121 17 A CA -0.400 51.674 52.037 0.062 0.000 0.742 17 A CB 1.377 20.390 19.000 0.022 0.000 1.181 17 A HN 0.681 nan 8.150 nan 0.000 0.454 18 S N 1.391 117.174 115.700 0.137 0.000 2.500 18 S HA 0.910 5.380 4.470 0.001 0.000 0.301 18 S C -0.883 173.845 174.600 0.212 0.000 1.092 18 S CA -0.406 57.833 58.200 0.064 0.000 1.030 18 S CB 0.947 64.154 63.200 0.011 0.000 1.031 18 S HN 1.103 nan 8.310 nan 0.000 0.483 19 F N 0.194 120.143 119.950 -0.002 0.000 2.719 19 F HA 0.743 5.270 4.527 0.000 0.000 0.309 19 F C -3.320 172.500 175.800 0.034 0.000 1.138 19 F CA -2.230 55.779 58.000 0.015 0.000 0.943 19 F CB 0.704 39.712 39.000 0.013 0.000 1.304 19 F HN 0.280 nan 8.300 nan 0.000 0.445 20 P HA 0.311 nan 4.420 nan 0.000 0.286 20 P C -1.402 176.028 177.300 0.216 0.000 1.261 20 P CA -0.271 62.897 63.100 0.113 0.000 0.821 20 P CB 2.053 33.813 31.700 0.100 0.000 1.013 21 c N 3.364 122.061 118.600 0.161 0.000 2.322 21 c HA 0.445 5.016 4.570 0.001 0.000 0.324 21 c C -0.268 173.955 174.090 0.221 0.000 1.249 21 c CA -0.262 56.200 56.329 0.223 0.000 1.453 21 c CB -0.389 42.251 42.510 0.216 0.000 2.145 21 c HN 0.557 nan 8.230 nan 0.000 0.466 22 E N 3.870 124.190 120.200 0.200 0.000 2.221 22 E HA 0.636 4.986 4.350 0.001 0.000 0.268 22 E C -1.463 175.280 176.600 0.237 0.000 0.933 22 E CA -0.436 56.063 56.400 0.165 0.000 0.809 22 E CB 2.241 31.979 29.700 0.063 0.000 1.190 22 E HN 0.763 nan 8.360 nan 0.000 0.406 23 Y N -1.482 118.895 120.300 0.129 0.000 2.615 23 Y HA 0.756 5.306 4.550 0.001 0.000 0.341 23 Y C -0.827 175.159 175.900 0.143 0.000 1.089 23 Y CA -1.067 57.130 58.100 0.161 0.000 1.049 23 Y CB 1.889 40.492 38.460 0.240 0.000 1.296 23 Y HN 0.404 nan 8.280 nan 0.000 0.470 24 S N 2.371 118.198 115.700 0.212 0.000 2.537 24 S HA 0.667 5.138 4.470 0.001 0.000 0.270 24 S C -3.246 171.388 174.600 0.056 0.000 1.142 24 S CA -1.359 56.884 58.200 0.072 0.000 0.870 24 S CB 1.927 65.112 63.200 -0.026 0.000 1.112 24 S HN 0.706 nan 8.310 nan 0.000 0.466 25 P HA 0.372 nan 4.420 nan 0.000 0.276 25 P C -0.896 176.551 177.300 0.246 0.000 1.252 25 P CA -0.320 62.817 63.100 0.063 0.000 0.802 25 P CB 1.062 32.783 31.700 0.035 0.000 1.035 26 S N 0.069 115.799 115.700 0.052 0.000 2.634 26 S HA 0.706 5.177 4.470 0.001 0.000 0.296 26 S C -0.937 173.633 174.600 -0.050 0.000 1.104 26 S CA -0.607 57.685 58.200 0.153 0.000 0.920 26 S CB 1.182 64.311 63.200 -0.118 0.000 1.111 26 S HN 0.574 nan 8.310 nan 0.000 0.493 27 H N -0.353 118.808 119.070 0.152 0.000 2.928 27 H HA 0.491 5.047 4.556 0.001 0.000 0.371 27 H C 0.539 175.926 175.328 0.098 0.000 1.186 27 H CA -0.864 55.243 56.048 0.098 0.000 1.134 27 H CB 1.119 30.933 29.762 0.088 0.000 1.824 27 H HN 0.729 nan 8.280 nan 0.000 0.554 28 N N -0.552 118.258 118.700 0.183 0.000 2.289 28 N HA -0.137 4.603 4.740 0.001 0.000 0.184 28 N C 0.807 176.415 175.510 0.163 0.000 1.016 28 N CA 1.566 54.689 53.050 0.121 0.000 0.872 28 N CB 0.178 38.717 38.487 0.087 0.000 0.973 28 N HN 0.625 nan 8.380 nan 0.000 0.433 29 T N -2.093 112.591 114.554 0.216 0.000 3.163 29 T HA 0.104 4.455 4.350 0.001 0.000 0.252 29 T C -0.078 174.814 174.700 0.321 0.000 1.056 29 T CA -0.481 61.773 62.100 0.257 0.000 0.947 29 T CB -0.030 69.012 68.868 0.289 0.000 1.016 29 T HN -0.126 nan 8.240 nan 0.000 0.554 30 D N 2.682 123.280 120.400 0.331 0.000 2.506 30 D HA 0.171 4.811 4.640 0.001 0.000 0.234 30 D C 0.126 176.670 176.300 0.408 0.000 1.143 30 D CA 0.831 55.058 54.000 0.378 0.000 0.871 30 D CB 0.512 41.644 40.800 0.553 0.000 1.190 30 D HN 0.542 nan 8.370 nan 0.000 0.459 31 E N 0.266 120.587 120.200 0.202 0.000 2.260 31 E HA 0.442 4.792 4.350 0.001 0.000 0.266 31 E C -0.863 175.636 176.600 -0.169 0.000 0.887 31 E CA -0.801 55.625 56.400 0.043 0.000 0.777 31 E CB 1.968 31.739 29.700 0.119 0.000 1.205 31 E HN 0.251 nan 8.360 nan 0.000 0.414 32 V N 0.211 119.883 119.914 -0.402 0.000 3.074 32 V HA 0.691 4.811 4.120 0.001 0.000 0.314 32 V C -0.604 175.300 176.094 -0.318 0.000 1.117 32 V CA -1.048 61.001 62.300 -0.418 0.000 1.014 32 V CB 2.230 33.700 31.823 -0.590 0.000 1.057 32 V HN 0.552 nan 8.190 nan 0.000 0.438 33 R N 1.403 121.742 120.500 -0.268 0.000 2.437 33 R HA 0.756 5.096 4.340 0.001 0.000 0.310 33 R C -1.715 174.477 176.300 -0.180 0.000 0.955 33 R CA -0.404 55.566 56.100 -0.217 0.000 0.851 33 R CB 1.732 31.943 30.300 -0.148 0.000 1.161 33 R HN 0.781 nan 8.270 nan 0.000 0.446 34 V N 3.313 123.134 119.914 -0.154 0.000 2.555 34 V HA 0.487 4.607 4.120 0.001 0.000 0.302 34 V C -0.078 176.023 176.094 0.012 0.000 1.038 34 V CA -0.552 61.730 62.300 -0.031 0.000 0.887 34 V CB 2.195 34.081 31.823 0.105 0.000 0.991 34 V HN 0.749 nan 8.190 nan 0.000 0.434 35 T N 3.622 118.213 114.554 0.061 0.000 2.861 35 T HA 0.590 4.940 4.350 0.001 0.000 0.287 35 T C -0.638 174.133 174.700 0.118 0.000 1.003 35 T CA -0.448 61.699 62.100 0.078 0.000 0.977 35 T CB 1.867 70.759 68.868 0.039 0.000 0.996 35 T HN 0.328 nan 8.240 nan 0.000 0.448 36 V N 4.567 124.552 119.914 0.117 0.000 2.384 36 V HA 0.525 4.645 4.120 0.001 0.000 0.287 36 V C -0.520 175.648 176.094 0.123 0.000 1.020 36 V CA -0.707 61.677 62.300 0.140 0.000 0.850 36 V CB 1.051 32.940 31.823 0.109 0.000 0.987 36 V HN 0.687 nan 8.190 nan 0.000 0.436 37 L N 5.140 126.436 121.223 0.123 0.000 2.362 37 L HA 0.639 4.979 4.340 0.001 0.000 0.275 37 L C 0.020 176.874 176.870 -0.027 0.000 0.998 37 L CA -0.584 54.288 54.840 0.053 0.000 0.820 37 L CB 2.026 44.103 42.059 0.030 0.000 1.270 37 L HN 0.561 nan 8.230 nan 0.000 0.415 38 R N 2.860 123.279 120.500 -0.135 0.000 2.254 38 R HA 0.295 4.635 4.340 0.001 0.000 0.318 38 R C -0.657 175.485 176.300 -0.264 0.000 1.031 38 R CA -0.369 55.473 56.100 -0.430 0.000 0.905 38 R CB 1.114 31.107 30.300 -0.511 0.000 1.050 38 R HN 0.658 nan 8.270 nan 0.000 0.456 39 Q N 3.365 123.002 119.800 -0.272 0.000 2.290 39 Q HA 0.254 4.594 4.340 0.001 0.000 0.259 39 Q C -0.737 175.170 176.000 -0.154 0.000 0.941 39 Q CA -0.509 55.199 55.803 -0.159 0.000 0.912 39 Q CB 1.573 30.244 28.738 -0.110 0.000 1.244 39 Q HN 0.870 nan 8.270 nan 0.000 0.441 40 T N 0.061 114.551 114.554 -0.107 0.000 2.602 40 T HA 0.362 4.712 4.350 0.001 0.000 0.235 40 T C 0.056 174.722 174.700 -0.057 0.000 0.882 40 T CA -0.815 61.233 62.100 -0.086 0.000 1.123 40 T CB 0.219 69.041 68.868 -0.077 0.000 1.662 40 T HN 0.545 nan 8.240 nan 0.000 0.536 41 N N 2.302 120.977 118.700 -0.043 0.000 2.406 41 N HA 0.167 4.907 4.740 0.001 0.000 0.274 41 N C -0.386 175.109 175.510 -0.025 0.000 1.249 41 N CA 0.801 53.833 53.050 -0.030 0.000 0.951 41 N CB 0.063 38.537 38.487 -0.023 0.000 1.241 41 N HN 0.724 nan 8.380 nan 0.000 0.485 42 D N 0.188 120.574 120.400 -0.023 0.000 2.304 42 D HA -0.218 4.422 4.640 0.001 0.000 0.162 42 D C -0.163 176.126 176.300 -0.018 0.000 1.458 42 D CA 1.653 55.642 54.000 -0.017 0.000 1.334 42 D CB -0.430 40.363 40.800 -0.012 0.000 1.250 42 D HN 0.591 nan 8.370 nan 0.000 0.458 43 Q N -0.706 119.079 119.800 -0.024 0.000 2.306 43 Q HA 0.765 5.106 4.340 0.001 0.000 0.269 43 Q C -0.407 175.572 176.000 -0.034 0.000 1.053 43 Q CA -0.690 55.099 55.803 -0.023 0.000 0.879 43 Q CB 2.049 30.776 28.738 -0.018 0.000 1.344 43 Q HN 0.111 nan 8.270 nan 0.000 0.464 44 M N 0.394 119.978 119.600 -0.027 0.000 2.530 44 M HA 0.465 4.945 4.480 0.001 0.000 0.307 44 M C -1.116 175.170 176.300 -0.024 0.000 1.161 44 M CA -0.563 54.717 55.300 -0.034 0.000 0.903 44 M CB 2.644 35.232 32.600 -0.021 0.000 1.711 44 M HN 0.452 nan 8.290 nan 0.000 0.451 45 T N 1.009 115.543 114.554 -0.032 0.000 2.840 45 T HA 0.221 4.572 4.350 0.001 0.000 0.287 45 T C -0.779 173.927 174.700 0.011 0.000 0.991 45 T CA -0.651 61.444 62.100 -0.009 0.000 0.964 45 T CB 1.341 70.199 68.868 -0.017 0.000 0.954 45 T HN 0.640 nan 8.240 nan 0.000 0.438 46 E N 3.078 123.298 120.200 0.034 0.000 2.324 46 E HA 0.176 4.526 4.350 0.001 0.000 0.271 46 E C 0.370 177.012 176.600 0.069 0.000 1.028 46 E CA -0.299 56.132 56.400 0.050 0.000 0.890 46 E CB 0.618 30.352 29.700 0.058 0.000 1.004 46 E HN 0.349 nan 8.360 nan 0.000 0.431 47 V N 4.490 124.445 119.914 0.070 0.000 2.426 47 V HA -0.003 4.117 4.120 0.001 0.000 0.242 47 V C 0.620 176.712 176.094 -0.003 0.000 1.036 47 V CA 1.088 63.438 62.300 0.084 0.000 1.044 47 V CB -0.167 31.739 31.823 0.138 0.000 0.688 47 V HN 0.976 nan 8.190 nan 0.000 0.462 48 c N -1.928 116.586 118.600 -0.143 0.000 3.292 48 c HA 0.888 5.458 4.570 0.001 0.000 0.338 48 c C -0.584 173.341 174.090 -0.275 0.000 1.323 48 c CA -0.655 55.311 56.329 -0.605 0.000 1.232 48 c CB 0.895 42.943 42.510 -0.770 0.000 1.517 48 c HN 0.694 nan 8.230 nan 0.000 0.470 49 A N 0.349 122.945 122.820 -0.374 0.000 2.612 49 A HA 0.989 5.310 4.320 0.001 0.000 0.293 49 A C -0.684 176.731 177.584 -0.281 0.000 1.075 49 A CA 0.241 52.229 52.037 -0.083 0.000 0.680 49 A CB 1.536 20.511 19.000 -0.041 0.000 1.279 49 A HN 2.263 nan 8.150 nan 0.000 0.411 50 T N -0.458 113.770 114.554 -0.542 0.000 2.775 50 T HA 0.626 4.976 4.350 0.001 0.000 0.320 50 T C -1.328 172.954 174.700 -0.697 0.000 1.597 50 T CA 0.001 61.652 62.100 -0.747 0.000 1.022 50 T CB 1.596 69.591 68.868 -1.454 0.000 1.485 50 T HN 0.923 nan 8.240 nan 0.000 0.494 51 T N 2.649 116.823 114.554 -0.633 0.000 2.823 51 T HA 0.686 5.036 4.350 0.001 0.000 0.279 51 T C -1.164 173.168 174.700 -0.614 0.000 0.998 51 T CA -0.220 61.585 62.100 -0.493 0.000 0.994 51 T CB 0.314 69.016 68.868 -0.277 0.000 0.960 51 T HN 0.369 nan 8.240 nan 0.000 0.448 52 F N 2.066 121.812 119.950 -0.339 0.000 2.403 52 F HA 0.306 4.833 4.527 0.001 0.000 0.355 52 F C 1.664 177.325 175.800 -0.231 0.000 1.119 52 F CA -0.862 56.961 58.000 -0.296 0.000 1.007 52 F CB 1.764 40.455 39.000 -0.516 0.000 1.194 52 F HN 0.675 nan 8.300 nan 0.000 0.443 53 T N -1.521 113.098 114.554 0.109 0.000 3.014 53 T HA 0.189 4.539 4.350 0.001 0.000 0.250 53 T C 0.103 174.932 174.700 0.215 0.000 1.060 53 T CA 0.083 62.245 62.100 0.105 0.000 1.040 53 T CB -0.164 68.725 68.868 0.035 0.000 0.971 53 T HN 0.639 nan 8.240 nan 0.000 0.497 54 E N 0.121 120.501 120.200 0.300 0.000 2.413 54 E HA 0.631 4.982 4.350 0.001 0.000 0.277 54 E C -1.640 175.157 176.600 0.329 0.000 0.958 54 E CA -1.361 55.209 56.400 0.284 0.000 0.779 54 E CB 1.255 31.048 29.700 0.156 0.000 1.278 54 E HN -0.172 nan 8.360 nan 0.000 0.456 55 K N 0.477 120.967 120.400 0.150 0.000 2.120 55 K HA 0.267 4.587 4.320 0.001 0.000 0.245 55 K C -0.100 176.521 176.600 0.035 0.000 1.024 55 K CA 0.022 56.306 56.287 -0.005 0.000 0.906 55 K CB -0.016 32.383 32.500 -0.168 0.000 1.051 55 K HN 0.764 nan 8.250 nan 0.000 0.491 56 N N -1.010 117.686 118.700 -0.007 0.000 2.725 56 N HA -0.184 4.556 4.740 0.001 0.000 0.249 56 N C -1.200 174.354 175.510 0.073 0.000 1.103 56 N CA 0.658 53.720 53.050 0.020 0.000 0.707 56 N CB -0.842 37.652 38.487 0.012 0.000 1.043 56 N HN 0.486 nan 8.380 nan 0.000 0.553 57 T N 0.118 114.752 114.554 0.132 0.000 2.876 57 T HA 0.462 4.813 4.350 0.001 0.000 0.289 57 T C 0.132 174.999 174.700 0.279 0.000 1.014 57 T CA -0.530 61.683 62.100 0.189 0.000 0.986 57 T CB 2.764 71.769 68.868 0.230 0.000 1.021 57 T HN -0.101 nan 8.240 nan 0.000 0.458 58 V N 2.623 122.675 119.914 0.229 0.000 2.432 58 V HA 0.666 4.786 4.120 0.001 0.000 0.275 58 V C 0.915 177.166 176.094 0.262 0.000 1.043 58 V CA -0.223 62.237 62.300 0.267 0.000 0.925 58 V CB 1.195 33.116 31.823 0.164 0.000 0.985 58 V HN 1.055 nan 8.190 nan 0.000 0.466 59 G N 2.034 111.046 108.800 0.354 0.000 2.753 59 G HA2 0.591 4.551 3.960 0.001 0.000 0.285 59 G HA3 0.591 4.551 3.960 0.001 0.000 0.285 59 G C -0.327 174.642 174.900 0.114 0.000 1.344 59 G CA -0.841 44.199 45.100 -0.099 0.000 1.050 59 G HN 0.665 nan 8.290 nan 0.000 0.532 60 F N -2.224 117.662 119.950 -0.107 0.000 3.093 60 F HA -0.153 4.375 4.527 0.001 0.000 0.287 60 F C 1.644 177.504 175.800 0.100 0.000 0.882 60 F CA -0.271 57.768 58.000 0.065 0.000 1.063 60 F CB -1.378 37.649 39.000 0.046 0.000 1.097 60 F HN 0.189 nan 8.300 nan 0.000 0.604 61 L N 1.040 122.343 121.223 0.132 0.000 2.187 61 L HA -0.189 4.152 4.340 0.001 0.000 0.213 61 L C 2.211 179.098 176.870 0.028 0.000 1.100 61 L CA 2.427 57.308 54.840 0.068 0.000 0.765 61 L CB -0.659 41.405 42.059 0.009 0.000 0.904 61 L HN 0.397 nan 8.230 nan 0.000 0.437 62 D N -3.197 117.209 120.400 0.009 0.000 2.340 62 D HA -0.084 4.557 4.640 0.001 0.000 0.217 62 D C -0.121 176.007 176.300 -0.287 0.000 1.081 62 D CA -0.121 53.789 54.000 -0.150 0.000 0.842 62 D CB -0.352 40.309 40.800 -0.230 0.000 0.934 62 D HN 0.207 nan 8.370 nan 0.000 0.511 63 Y N 0.429 120.740 120.300 0.018 0.000 2.402 63 Y HA 0.331 4.881 4.550 0.001 0.000 0.332 63 Y C -1.597 174.235 175.900 -0.113 0.000 0.960 63 Y CA -2.279 55.822 58.100 0.002 0.000 1.228 63 Y CB 2.171 40.692 38.460 0.103 0.000 1.120 63 Y HN -0.202 nan 8.280 nan 0.000 0.491 64 P HA -0.114 nan 4.420 nan 0.000 0.222 64 P C 0.313 177.226 177.300 -0.645 0.000 1.147 64 P CA 1.526 64.320 63.100 -0.510 0.000 0.790 64 P CB 0.098 31.301 31.700 -0.828 0.000 0.780 65 F N -2.626 117.376 119.950 0.086 0.000 2.639 65 F HA 0.223 4.751 4.527 0.000 0.000 0.302 65 F C 0.641 176.413 175.800 -0.046 0.000 1.097 65 F CA -0.365 57.651 58.000 0.027 0.000 1.294 65 F CB 0.086 39.106 39.000 0.034 0.000 1.027 65 F HN -0.156 nan 8.300 nan 0.000 0.550 66 c N -0.828 117.782 118.600 0.016 0.000 2.994 66 c HA 0.794 5.365 4.570 0.001 0.000 0.305 66 c C -0.100 173.874 174.090 -0.194 0.000 1.251 66 c CA -0.866 55.311 56.329 -0.253 0.000 1.478 66 c CB 1.509 43.646 42.510 -0.622 0.000 1.922 66 c HN 0.256 nan 8.230 nan 0.000 0.472 67 S N -0.158 115.358 115.700 -0.307 0.000 2.611 67 S HA 0.915 5.386 4.470 0.001 0.000 0.268 67 S C -0.849 173.825 174.600 0.123 0.000 1.156 67 S CA 0.424 58.652 58.200 0.047 0.000 0.817 67 S CB 1.749 64.983 63.200 0.057 0.000 1.122 67 S HN 1.920 nan 8.310 nan 0.000 0.466 68 G N 0.584 109.631 108.800 0.411 0.000 2.328 68 G HA2 0.526 4.487 3.960 0.001 0.000 0.295 68 G HA3 0.526 4.487 3.960 0.001 0.000 0.295 68 G C -0.906 174.258 174.900 0.439 0.000 1.413 68 G CA 0.251 45.598 45.100 0.412 0.000 0.817 68 G HN 1.397 nan 8.290 nan 0.000 0.546 69 T N -2.328 112.318 114.554 0.154 0.000 2.883 69 T HA 0.813 5.164 4.350 0.001 0.000 0.296 69 T C -1.405 173.037 174.700 -0.429 0.000 1.117 69 T CA -0.786 61.272 62.100 -0.070 0.000 1.006 69 T CB 2.371 71.235 68.868 -0.007 0.000 1.191 69 T HN 1.746 nan 8.240 nan 0.000 0.508 70 F N 1.293 120.790 119.950 -0.755 0.000 2.588 70 F HA 0.806 5.333 4.527 0.001 0.000 0.310 70 F C -1.280 174.353 175.800 -0.279 0.000 1.082 70 F CA -0.838 56.753 58.000 -0.682 0.000 0.929 70 F CB 2.044 40.323 39.000 -1.202 0.000 1.254 70 F HN 0.817 nan 8.300 nan 0.000 0.455 71 N N 2.473 120.568 118.700 -1.007 0.000 2.708 71 N HA 0.141 4.882 4.740 0.001 0.000 0.257 71 N C -1.802 173.133 175.510 -0.959 0.000 1.373 71 N CA -0.618 51.863 53.050 -0.949 0.000 0.843 71 N CB 2.415 40.655 38.487 -0.412 0.000 1.503 71 N HN 0.868 nan 8.380 nan 0.000 0.504 72 E N 0.287 120.127 120.200 -0.600 0.000 2.652 72 E HA -0.048 4.302 4.350 0.001 0.000 0.255 72 E C 0.258 176.722 176.600 -0.228 0.000 0.952 72 E CA 1.421 57.666 56.400 -0.258 0.000 0.947 72 E CB 0.142 29.762 29.700 -0.132 0.000 0.912 72 E HN 0.736 nan 8.360 nan 0.000 0.489 73 S N 2.389 117.905 115.700 -0.307 0.000 2.929 73 S HA -0.334 4.136 4.470 0.001 0.000 0.271 73 S C 0.046 174.439 174.600 -0.344 0.000 1.295 73 S CA 1.508 59.225 58.200 -0.805 0.000 1.277 73 S CB -1.180 61.733 63.200 -0.477 0.000 1.557 73 S HN 0.747 nan 8.310 nan 0.000 0.666 74 R N -0.213 120.289 120.500 0.003 0.000 2.535 74 R HA 0.684 5.025 4.340 0.001 0.000 0.274 74 R C -1.678 174.732 176.300 0.183 0.000 1.090 74 R CA -0.427 55.733 56.100 0.101 0.000 0.930 74 R CB 2.081 32.373 30.300 -0.014 0.000 1.223 74 R HN 0.286 nan 8.270 nan 0.000 0.441 75 V N 4.295 124.337 119.914 0.213 0.000 2.417 75 V HA 0.409 4.529 4.120 0.001 0.000 0.291 75 V C -0.599 175.524 176.094 0.048 0.000 1.024 75 V CA -0.955 61.425 62.300 0.132 0.000 0.861 75 V CB 1.856 33.789 31.823 0.184 0.000 0.985 75 V HN 0.731 nan 8.190 nan 0.000 0.436 76 N N 5.558 124.255 118.700 -0.006 0.000 2.462 76 N HA 0.453 5.194 4.740 0.001 0.000 0.242 76 N C -0.717 174.759 175.510 -0.056 0.000 1.010 76 N CA -0.199 52.827 53.050 -0.040 0.000 0.939 76 N CB 1.691 40.160 38.487 -0.030 0.000 1.127 76 N HN 0.521 nan 8.380 nan 0.000 0.509 77 L N 1.295 122.378 121.223 -0.234 0.000 2.357 77 L HA 0.471 4.811 4.340 0.001 0.000 0.273 77 L C 0.512 177.145 176.870 -0.395 0.000 1.080 77 L CA -0.203 54.421 54.840 -0.361 0.000 0.803 77 L CB 1.223 42.866 42.059 -0.694 0.000 1.174 77 L HN 0.262 nan 8.230 nan 0.000 0.443 78 T N 3.224 117.587 114.554 -0.318 0.000 3.031 78 T HA 0.537 4.887 4.350 0.001 0.000 0.305 78 T C -0.497 174.071 174.700 -0.220 0.000 0.985 78 T CA -0.317 61.659 62.100 -0.207 0.000 1.008 78 T CB 1.036 69.847 68.868 -0.095 0.000 1.005 78 T HN 0.246 nan 8.240 nan 0.000 0.444 79 I N 3.572 124.049 120.570 -0.154 0.000 2.377 79 I HA 0.441 4.611 4.170 0.001 0.000 0.293 79 I C 0.188 176.283 176.117 -0.036 0.000 0.987 79 I CA -0.724 60.502 61.300 -0.123 0.000 1.185 79 I CB 1.718 39.619 38.000 -0.164 0.000 1.341 79 I HN 0.501 nan 8.210 nan 0.000 0.455 80 Q N 2.943 122.771 119.800 0.046 0.000 2.486 80 Q HA 0.611 4.951 4.340 0.001 0.000 0.274 80 Q C 0.750 176.829 176.000 0.132 0.000 1.076 80 Q CA -0.715 55.154 55.803 0.111 0.000 0.872 80 Q CB 1.519 30.356 28.738 0.164 0.000 1.383 80 Q HN 0.856 nan 8.270 nan 0.000 0.478 81 G N 0.236 109.105 108.800 0.115 0.000 2.203 81 G HA2 -0.273 3.688 3.960 0.001 0.000 0.263 81 G HA3 -0.273 3.688 3.960 0.001 0.000 0.263 81 G C -0.247 174.571 174.900 -0.136 0.000 1.012 81 G CA 0.108 45.184 45.100 -0.042 0.000 0.749 81 G HN 0.311 nan 8.290 nan 0.000 0.512 82 L N -0.459 120.727 121.223 -0.061 0.000 2.426 82 L HA 0.502 4.842 4.340 0.001 0.000 0.271 82 L C 1.252 178.101 176.870 -0.036 0.000 1.169 82 L CA -0.210 54.594 54.840 -0.061 0.000 0.836 82 L CB 0.596 42.624 42.059 -0.052 0.000 1.112 82 L HN 0.226 nan 8.230 nan 0.000 0.465 83 R N 1.179 121.659 120.500 -0.033 0.000 2.902 83 R HA 0.510 4.851 4.340 0.001 0.000 0.258 83 R C 0.817 177.120 176.300 0.005 0.000 1.071 83 R CA -0.372 55.719 56.100 -0.014 0.000 1.024 83 R CB 1.333 31.617 30.300 -0.026 0.000 1.184 83 R HN 0.712 nan 8.270 nan 0.000 0.492 84 A N 0.920 123.748 122.820 0.014 0.000 1.927 84 A HA -0.187 4.133 4.320 0.001 0.000 0.220 84 A C 1.943 179.541 177.584 0.023 0.000 1.185 84 A CA 2.373 54.425 52.037 0.025 0.000 0.639 84 A CB -1.007 18.009 19.000 0.026 0.000 0.820 84 A HN 0.569 nan 8.150 nan 0.000 0.451 85 V N -2.283 117.639 119.914 0.014 0.000 2.867 85 V HA -0.160 3.960 4.120 0.001 0.000 0.260 85 V C 1.137 177.241 176.094 0.018 0.000 1.099 85 V CA 2.218 64.525 62.300 0.011 0.000 1.122 85 V CB -0.802 31.022 31.823 0.002 0.000 0.708 85 V HN 0.432 nan 8.190 nan 0.000 0.490 86 D N 0.181 120.599 120.400 0.030 0.000 2.349 86 D HA 0.052 4.693 4.640 0.001 0.000 0.224 86 D C 0.942 177.314 176.300 0.121 0.000 1.029 86 D CA 0.535 54.582 54.000 0.079 0.000 0.879 86 D CB -0.158 40.685 40.800 0.071 0.000 0.906 86 D HN 0.475 nan 8.370 nan 0.000 0.528 87 T N 0.847 115.431 114.554 0.050 0.000 2.905 87 T HA 0.393 4.743 4.350 0.001 0.000 0.299 87 T C 0.705 175.395 174.700 -0.015 0.000 1.024 87 T CA 0.624 62.725 62.100 0.002 0.000 1.151 87 T CB 0.931 69.793 68.868 -0.011 0.000 0.987 87 T HN 0.308 nan 8.240 nan 0.000 0.535 88 G N 1.658 110.432 108.800 -0.045 0.000 2.333 88 G HA2 0.372 4.332 3.960 0.001 0.000 0.288 88 G HA3 0.372 4.332 3.960 0.001 0.000 0.288 88 G C -2.113 172.720 174.900 -0.113 0.000 1.286 88 G CA -1.044 43.985 45.100 -0.117 0.000 0.865 88 G HN 0.719 nan 8.290 nan 0.000 0.506 89 L N 0.530 121.609 121.223 -0.239 0.000 2.264 89 L HA 0.791 5.131 4.340 0.001 0.000 0.289 89 L C -1.389 175.286 176.870 -0.326 0.000 1.044 89 L CA -0.897 53.835 54.840 -0.181 0.000 0.807 89 L CB 0.568 42.540 42.059 -0.144 0.000 1.192 89 L HN 0.463 nan 8.230 nan 0.000 0.425 90 Y N 5.607 125.850 120.300 -0.095 0.000 2.328 90 Y HA 0.459 5.009 4.550 0.001 0.000 0.333 90 Y C -0.363 175.542 175.900 0.007 0.000 0.958 90 Y CA -0.882 57.202 58.100 -0.027 0.000 1.167 90 Y CB 1.357 39.823 38.460 0.010 0.000 1.151 90 Y HN 0.307 nan 8.280 nan 0.000 0.470 91 L N 3.521 124.818 121.223 0.123 0.000 2.312 91 L HA 0.304 4.645 4.340 0.001 0.000 0.281 91 L C 0.039 177.018 176.870 0.181 0.000 1.070 91 L CA -0.436 54.474 54.840 0.118 0.000 0.805 91 L CB 1.252 43.347 42.059 0.061 0.000 1.174 91 L HN 0.750 nan 8.230 nan 0.000 0.434 92 c N 5.491 124.208 118.600 0.196 0.000 2.303 92 c HA 0.467 5.037 4.570 0.001 0.000 0.326 92 c C 0.138 174.316 174.090 0.146 0.000 1.285 92 c CA -0.739 55.716 56.329 0.210 0.000 1.675 92 c CB 0.591 43.263 42.510 0.270 0.000 2.289 92 c HN 0.888 nan 8.230 nan 0.000 0.512 93 K N 5.065 125.533 120.400 0.114 0.000 2.292 93 K HA 0.749 5.069 4.320 0.001 0.000 0.257 93 K C -1.587 175.031 176.600 0.030 0.000 0.940 93 K CA -0.488 55.842 56.287 0.071 0.000 0.811 93 K CB 1.629 34.160 32.500 0.052 0.000 1.120 93 K HN 0.615 nan 8.250 nan 0.000 0.428 94 V N 3.623 123.533 119.914 -0.007 0.000 2.487 94 V HA 0.306 4.426 4.120 0.001 0.000 0.298 94 V C -0.719 175.212 176.094 -0.272 0.000 1.028 94 V CA -0.778 61.440 62.300 -0.136 0.000 0.860 94 V CB 1.499 33.227 31.823 -0.158 0.000 0.991 94 V HN 0.851 nan 8.190 nan 0.000 0.427 95 E N 3.883 123.872 120.200 -0.352 0.000 2.145 95 E HA 0.485 4.835 4.350 0.001 0.000 0.270 95 E C -1.397 174.830 176.600 -0.621 0.000 0.906 95 E CA -0.893 55.222 56.400 -0.476 0.000 0.761 95 E CB 1.810 31.371 29.700 -0.233 0.000 1.116 95 E HN 0.581 nan 8.360 nan 0.000 0.408 96 L N 6.077 126.723 121.223 -0.961 0.000 2.268 96 L HA 0.253 4.593 4.340 0.001 0.000 0.289 96 L C 0.464 177.103 176.870 -0.385 0.000 1.064 96 L CA 0.406 54.786 54.840 -0.767 0.000 0.824 96 L CB 0.489 41.904 42.059 -1.074 0.000 1.202 96 L HN 0.879 nan 8.230 nan 0.000 0.433 97 M N 4.334 123.835 119.600 -0.164 0.000 2.388 97 M HA 0.094 4.575 4.480 0.001 0.000 0.265 97 M C -0.681 175.700 176.300 0.135 0.000 1.088 97 M CA 0.792 56.118 55.300 0.043 0.000 1.134 97 M CB 0.198 32.811 32.600 0.022 0.000 1.384 97 M HN 0.542 nan 8.290 nan 0.000 0.447 98 Y N 0.272 120.544 120.300 -0.048 0.000 2.521 98 Y HA 0.370 4.920 4.550 0.001 0.000 0.328 98 Y C -2.981 172.911 175.900 -0.014 0.000 1.151 98 Y CA -2.278 55.812 58.100 -0.017 0.000 1.054 98 Y CB 1.696 40.154 38.460 -0.003 0.000 1.338 98 Y HN -0.220 nan 8.280 nan 0.000 0.453 99 P HA 0.374 nan 4.420 nan 0.000 0.280 99 P C -2.863 174.126 177.300 -0.519 0.000 1.272 99 P CA -1.876 60.475 63.100 -1.248 0.000 0.819 99 P CB 1.002 32.082 31.700 -1.034 0.000 1.122 100 P HA 0.195 nan 4.420 nan 0.000 0.269 100 P C -1.890 175.337 177.300 -0.121 0.000 1.215 100 P CA -0.583 62.440 63.100 -0.128 0.000 0.780 100 P CB -1.043 30.615 31.700 -0.070 0.000 0.898 101 P HA 0.183 nan 4.420 nan 0.000 0.282 101 P C -1.161 176.221 177.300 0.136 0.000 1.259 101 P CA -0.487 62.655 63.100 0.070 0.000 0.826 101 P CB 0.616 32.369 31.700 0.089 0.000 1.064 102 Y N 2.819 123.136 120.300 0.027 0.000 2.411 102 Y HA 0.350 4.901 4.550 0.001 0.000 0.333 102 Y C -0.445 175.533 175.900 0.130 0.000 1.186 102 Y CA 0.178 58.285 58.100 0.011 0.000 1.381 102 Y CB 0.184 38.639 38.460 -0.008 0.000 1.273 102 Y HN 0.392 nan 8.280 nan 0.000 0.546 103 F N 3.986 123.526 119.950 -0.682 0.000 2.693 103 F HA 0.738 5.265 4.527 0.001 0.000 0.309 103 F C -2.430 172.980 175.800 -0.650 0.000 1.129 103 F CA -1.530 56.173 58.000 -0.496 0.000 0.948 103 F CB 0.644 39.536 39.000 -0.181 0.000 1.315 103 F HN 0.272 nan 8.300 nan 0.000 0.447 104 V N 1.648 121.546 119.914 -0.027 0.000 2.841 104 V HA 0.961 5.082 4.120 0.001 0.000 0.310 104 V C -0.124 176.088 176.094 0.196 0.000 1.090 104 V CA -0.210 62.048 62.300 -0.070 0.000 0.930 104 V CB 1.424 33.204 31.823 -0.071 0.000 1.014 104 V HN 1.347 nan 8.190 nan 0.000 0.425 105 G N 2.659 111.563 108.800 0.173 0.000 2.694 105 G HA2 0.804 4.764 3.960 0.001 0.000 0.290 105 G HA3 0.804 4.764 3.960 0.001 0.000 0.290 105 G C -1.592 173.379 174.900 0.119 0.000 1.386 105 G CA -0.689 44.518 45.100 0.178 0.000 0.872 105 G HN 0.688 nan 8.290 nan 0.000 0.475 106 M N 0.741 120.404 119.600 0.105 0.000 2.371 106 M HA 0.584 5.064 4.480 0.001 0.000 0.287 106 M C 0.302 176.658 176.300 0.093 0.000 1.149 106 M CA -0.486 54.870 55.300 0.093 0.000 0.929 106 M CB 1.863 34.505 32.600 0.070 0.000 1.683 106 M HN 0.870 nan 8.290 nan 0.000 0.470 107 G N 1.796 110.659 108.800 0.105 0.000 2.588 107 G HA2 0.199 4.159 3.960 0.001 0.000 0.278 107 G HA3 0.199 4.159 3.960 0.001 0.000 0.278 107 G C -0.108 174.832 174.900 0.065 0.000 1.307 107 G CA -0.607 44.549 45.100 0.094 0.000 1.016 107 G HN 0.955 nan 8.290 nan 0.000 0.503 108 N N -0.297 118.433 118.700 0.049 0.000 2.398 108 N HA 0.344 5.084 4.740 0.001 0.000 0.188 108 N C 0.730 176.250 175.510 0.017 0.000 1.122 108 N CA 0.482 53.549 53.050 0.029 0.000 0.866 108 N CB 0.372 38.872 38.487 0.022 0.000 0.970 108 N HN 0.956 nan 8.380 nan 0.000 0.462 109 G N -0.124 108.692 108.800 0.026 0.000 2.712 109 G HA2 -0.164 3.797 3.960 0.001 0.000 0.686 109 G HA3 -0.164 3.797 3.960 0.001 0.000 0.686 109 G C -0.809 174.064 174.900 -0.044 0.000 1.181 109 G CA -0.995 44.108 45.100 0.005 0.000 0.762 109 G HN -0.012 nan 8.290 nan 0.000 0.641 110 T N 2.356 116.845 114.554 -0.107 0.000 2.779 110 T HA 0.541 4.891 4.350 0.001 0.000 0.280 110 T C 0.349 174.950 174.700 -0.165 0.000 0.987 110 T CA -0.377 61.579 62.100 -0.240 0.000 0.966 110 T CB 1.364 69.810 68.868 -0.703 0.000 0.933 110 T HN 0.620 nan 8.240 nan 0.000 0.442 111 Q N 2.904 122.623 119.800 -0.135 0.000 2.296 111 Q HA 0.367 4.707 4.340 0.001 0.000 0.263 111 Q C -0.361 175.475 176.000 -0.273 0.000 1.026 111 Q CA 0.107 55.792 55.803 -0.197 0.000 0.912 111 Q CB 0.613 29.267 28.738 -0.139 0.000 1.198 111 Q HN 0.597 nan 8.270 nan 0.000 0.407 112 I N 3.683 124.091 120.570 -0.269 0.000 2.328 112 I HA 0.214 4.385 4.170 0.001 0.000 0.287 112 I C -0.835 175.093 176.117 -0.316 0.000 1.012 112 I CA -0.812 60.355 61.300 -0.221 0.000 1.195 112 I CB 0.435 38.313 38.000 -0.204 0.000 1.350 112 I HN 0.516 nan 8.210 nan 0.000 0.464 113 Y N 5.519 125.819 120.300 -0.001 0.000 2.326 113 Y HA 0.467 5.018 4.550 0.001 0.000 0.337 113 Y C 0.106 176.007 175.900 0.002 0.000 1.023 113 Y CA -0.701 57.404 58.100 0.007 0.000 1.143 113 Y CB 1.435 39.894 38.460 -0.001 0.000 1.183 113 Y HN 0.193 nan 8.280 nan 0.000 0.485 114 V N 5.807 125.788 119.914 0.113 0.000 2.487 114 V HA 0.478 4.599 4.120 0.001 0.000 0.298 114 V C -0.374 175.762 176.094 0.071 0.000 1.028 114 V CA -0.941 61.401 62.300 0.070 0.000 0.860 114 V CB 1.757 33.598 31.823 0.031 0.000 0.991 114 V HN 0.590 nan 8.190 nan 0.000 0.427 115 I N 3.503 124.107 120.570 0.057 0.000 2.468 115 I HA 0.413 4.583 4.170 0.001 0.000 0.284 115 I C -1.013 175.124 176.117 0.033 0.000 1.038 115 I CA -0.274 61.052 61.300 0.043 0.000 1.083 115 I CB 2.062 40.084 38.000 0.037 0.000 1.223 115 I HN 0.493 nan 8.210 nan 0.000 0.443 116 D N 7.938 128.357 120.400 0.031 0.000 2.540 116 D HA 0.281 4.921 4.640 0.001 0.000 0.251 116 D C -1.587 174.733 176.300 0.032 0.000 1.159 116 D CA -0.820 53.201 54.000 0.035 0.000 0.974 116 D CB 0.706 41.529 40.800 0.039 0.000 0.996 116 D HN 0.380 nan 8.370 nan 0.000 0.512 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.113 63.100 0.022 0.000 0.800 117 P CB 0.000 31.708 31.700 0.014 0.000 0.726