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_B 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 0.000 176.022 176.117 -0.159 0.000 1.063 1 I CA 0.000 61.060 61.300 -0.400 0.000 1.566 1 I CB 0.000 37.673 38.000 -0.545 0.000 1.214 2 Q N 4.512 124.272 119.800 -0.068 0.000 2.378 2 Q HA 0.811 5.150 4.340 -0.001 0.000 0.262 2 Q C -2.283 173.790 176.000 0.121 0.000 0.978 2 Q CA -0.885 54.933 55.803 0.025 0.000 0.918 2 Q CB 2.369 31.108 28.738 0.002 0.000 1.415 2 Q HN 0.307 nan 8.270 nan 0.000 0.409 3 V N 2.257 122.250 119.914 0.131 0.000 2.540 3 V HA 0.790 4.910 4.120 -0.001 0.000 0.302 3 V C -0.232 175.940 176.094 0.129 0.000 1.035 3 V CA -0.006 62.401 62.300 0.178 0.000 0.873 3 V CB 1.789 33.722 31.823 0.184 0.000 0.992 3 V HN 0.988 nan 8.190 nan 0.000 0.428 4 T N 2.071 116.705 114.554 0.133 0.000 2.906 4 T HA 0.858 5.208 4.350 -0.001 0.000 0.295 4 T C -0.994 173.786 174.700 0.135 0.000 1.061 4 T CA -0.821 61.343 62.100 0.107 0.000 1.000 4 T CB 2.286 71.198 68.868 0.073 0.000 1.103 4 T HN 0.788 nan 8.240 nan 0.000 0.486 5 Q N -0.034 119.841 119.800 0.125 0.000 2.511 5 Q HA 0.658 4.998 4.340 -0.001 0.000 0.289 5 Q C -3.223 172.831 176.000 0.090 0.000 1.021 5 Q CA -2.309 53.593 55.803 0.165 0.000 0.785 5 Q CB 0.745 29.622 28.738 0.232 0.000 1.472 5 Q HN 0.372 nan 8.270 nan 0.000 0.411 6 P HA 0.046 nan 4.420 nan 0.000 0.269 6 P C 0.127 177.402 177.300 -0.041 0.000 1.215 6 P CA -0.082 63.027 63.100 0.015 0.000 0.780 6 P CB 0.982 32.694 31.700 0.020 0.000 0.898 7 S N 0.796 116.487 115.700 -0.015 0.000 2.368 7 S HA 0.012 4.482 4.470 -0.001 0.000 0.224 7 S C 0.600 175.192 174.600 -0.014 0.000 1.029 7 S CA 0.794 58.988 58.200 -0.010 0.000 0.988 7 S CB 0.003 63.212 63.200 0.014 0.000 0.838 7 S HN 0.260 nan 8.310 nan 0.000 0.462 8 V N 1.113 121.026 119.914 -0.002 0.000 2.841 8 V HA 0.625 4.745 4.120 -0.001 0.000 0.310 8 V C -1.121 174.974 176.094 0.002 0.000 1.090 8 V CA -0.721 61.607 62.300 0.047 0.000 0.930 8 V CB 2.047 33.944 31.823 0.124 0.000 1.014 8 V HN 0.052 nan 8.190 nan 0.000 0.425 9 V N 5.210 125.123 119.914 -0.002 0.000 2.623 9 V HA 0.481 4.600 4.120 -0.001 0.000 0.304 9 V C -0.602 175.534 176.094 0.070 0.000 1.054 9 V CA -0.513 61.779 62.300 -0.012 0.000 0.882 9 V CB 2.034 33.783 31.823 -0.124 0.000 1.002 9 V HN 0.674 nan 8.190 nan 0.000 0.424 10 L N 4.530 125.797 121.223 0.073 0.000 2.255 10 L HA 0.698 5.038 4.340 -0.001 0.000 0.289 10 L C 0.812 177.714 176.870 0.054 0.000 1.046 10 L CA -0.313 54.579 54.840 0.086 0.000 0.816 10 L CB 1.250 43.338 42.059 0.049 0.000 1.197 10 L HN 0.758 nan 8.230 nan 0.000 0.427 11 A N 2.919 125.769 122.820 0.050 0.000 2.406 11 A HA 0.393 4.713 4.320 -0.001 0.000 0.243 11 A C 0.671 178.273 177.584 0.030 0.000 1.082 11 A CA -0.194 51.861 52.037 0.030 0.000 0.786 11 A CB 0.384 19.392 19.000 0.013 0.000 1.029 11 A HN 0.789 nan 8.150 nan 0.000 0.495 12 S N 0.372 116.086 115.700 0.024 0.000 2.614 12 S HA 0.246 4.716 4.470 -0.001 0.000 0.265 12 S C 1.279 175.900 174.600 0.034 0.000 1.303 12 S CA 0.077 58.282 58.200 0.009 0.000 1.000 12 S CB 0.871 64.062 63.200 -0.016 0.000 0.935 12 S HN 1.635 nan 8.310 nan 0.000 0.551 13 S N -0.083 115.630 115.700 0.021 0.000 2.440 13 S HA -0.203 4.267 4.470 -0.001 0.000 0.238 13 S C 1.108 175.844 174.600 0.228 0.000 1.010 13 S CA 1.261 59.516 58.200 0.092 0.000 0.972 13 S CB -1.113 62.136 63.200 0.081 0.000 0.774 13 S HN 0.892 nan 8.310 nan 0.000 0.501 14 H N 0.845 119.923 119.070 0.014 0.000 2.517 14 H HA 0.373 4.928 4.556 -0.001 0.000 0.282 14 H C 1.386 176.721 175.328 0.012 0.000 1.023 14 H CA -0.224 55.833 56.048 0.015 0.000 1.169 14 H CB -0.007 29.769 29.762 0.022 0.000 1.454 14 H HN 0.608 nan 8.280 nan 0.000 0.556 15 G N 1.299 110.170 108.800 0.118 0.000 2.149 15 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.235 15 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.235 15 G C -0.142 174.783 174.900 0.041 0.000 1.018 15 G CA 0.160 45.292 45.100 0.053 0.000 0.728 15 G HN 0.206 nan 8.290 nan 0.000 0.508 16 V N 0.107 120.052 119.914 0.051 0.000 2.435 16 V HA 0.843 4.963 4.120 -0.001 0.000 0.290 16 V C 0.476 176.587 176.094 0.028 0.000 1.030 16 V CA -0.096 62.228 62.300 0.040 0.000 0.881 16 V CB 1.789 33.642 31.823 0.049 0.000 0.983 16 V HN 1.345 nan 8.190 nan 0.000 0.445 17 A N 3.565 126.401 122.820 0.026 0.000 2.357 17 A HA 0.799 5.119 4.320 -0.001 0.000 0.295 17 A C -0.336 177.331 177.584 0.140 0.000 1.121 17 A CA -0.395 51.682 52.037 0.068 0.000 0.742 17 A CB 1.282 20.291 19.000 0.014 0.000 1.181 17 A HN 0.685 nan 8.150 nan 0.000 0.454 18 S N 1.520 117.318 115.700 0.163 0.000 2.500 18 S HA 0.906 5.376 4.470 -0.001 0.000 0.301 18 S C -0.856 173.897 174.600 0.256 0.000 1.092 18 S CA -0.411 57.856 58.200 0.112 0.000 1.030 18 S CB 0.915 64.136 63.200 0.034 0.000 1.031 18 S HN 1.104 nan 8.310 nan 0.000 0.483 19 F N 0.232 120.183 119.950 0.002 0.000 2.719 19 F HA 0.761 5.287 4.527 -0.001 0.000 0.309 19 F C -3.349 172.473 175.800 0.036 0.000 1.138 19 F CA -2.270 55.740 58.000 0.016 0.000 0.943 19 F CB 0.672 39.679 39.000 0.013 0.000 1.304 19 F HN 0.285 nan 8.300 nan 0.000 0.445 20 P HA 0.345 nan 4.420 nan 0.000 0.284 20 P C -1.451 175.954 177.300 0.175 0.000 1.258 20 P CA -0.336 62.813 63.100 0.082 0.000 0.824 20 P CB 2.133 33.883 31.700 0.083 0.000 1.038 21 c N 3.000 121.678 118.600 0.129 0.000 2.344 21 c HA 0.449 5.019 4.570 -0.001 0.000 0.326 21 c C -0.246 173.966 174.090 0.203 0.000 1.201 21 c CA -0.258 56.188 56.329 0.194 0.000 1.410 21 c CB -0.442 42.180 42.510 0.186 0.000 2.070 21 c HN 0.554 nan 8.230 nan 0.000 0.445 22 E N 3.665 123.974 120.200 0.181 0.000 2.212 22 E HA 0.647 4.997 4.350 -0.001 0.000 0.270 22 E C -1.464 175.262 176.600 0.211 0.000 0.956 22 E CA -0.437 56.049 56.400 0.142 0.000 0.825 22 E CB 2.198 31.923 29.700 0.041 0.000 1.167 22 E HN 0.760 nan 8.360 nan 0.000 0.400 23 Y N -2.085 118.281 120.300 0.109 0.000 2.588 23 Y HA 0.740 5.290 4.550 -0.001 0.000 0.343 23 Y C -0.963 175.004 175.900 0.112 0.000 1.065 23 Y CA -0.953 57.226 58.100 0.132 0.000 1.038 23 Y CB 1.666 40.250 38.460 0.207 0.000 1.297 23 Y HN 0.285 nan 8.280 nan 0.000 0.467 24 S N 2.773 118.571 115.700 0.163 0.000 2.546 24 S HA 0.629 5.098 4.470 -0.001 0.000 0.274 24 S C -3.019 171.597 174.600 0.027 0.000 1.121 24 S CA -1.324 56.903 58.200 0.045 0.000 0.887 24 S CB 2.579 65.753 63.200 -0.043 0.000 1.094 24 S HN 0.651 nan 8.310 nan 0.000 0.474 25 P HA 0.419 nan 4.420 nan 0.000 0.278 25 P C -1.024 176.392 177.300 0.193 0.000 1.258 25 P CA -0.456 62.659 63.100 0.024 0.000 0.811 25 P CB 1.062 32.755 31.700 -0.011 0.000 1.063 26 S N -0.087 115.585 115.700 -0.046 0.000 2.632 26 S HA 0.720 5.189 4.470 -0.001 0.000 0.289 26 S C -0.975 173.472 174.600 -0.255 0.000 1.115 26 S CA -0.606 57.630 58.200 0.061 0.000 0.889 26 S CB 1.177 64.288 63.200 -0.149 0.000 1.116 26 S HN 0.581 nan 8.310 nan 0.000 0.486 27 H N -0.350 118.819 119.070 0.166 0.000 2.985 27 H HA 0.495 5.051 4.556 -0.001 0.000 0.360 27 H C 0.565 175.955 175.328 0.103 0.000 1.221 27 H CA -0.901 55.209 56.048 0.104 0.000 1.121 27 H CB 1.019 30.835 29.762 0.089 0.000 1.854 27 H HN 0.710 nan 8.280 nan 0.000 0.551 28 N N -0.490 118.326 118.700 0.193 0.000 2.272 28 N HA -0.136 4.603 4.740 -0.001 0.000 0.185 28 N C 0.670 176.278 175.510 0.163 0.000 1.014 28 N CA 1.601 54.726 53.050 0.126 0.000 0.870 28 N CB 0.155 38.699 38.487 0.094 0.000 0.975 28 N HN 0.623 nan 8.380 nan 0.000 0.433 29 T N -2.289 112.394 114.554 0.214 0.000 3.145 29 T HA 0.119 4.469 4.350 -0.001 0.000 0.255 29 T C -0.110 174.784 174.700 0.323 0.000 1.039 29 T CA -0.517 61.735 62.100 0.254 0.000 0.928 29 T CB 0.052 69.086 68.868 0.277 0.000 1.029 29 T HN -0.136 nan 8.240 nan 0.000 0.554 30 D N 2.842 123.444 120.400 0.336 0.000 2.506 30 D HA 0.168 4.808 4.640 -0.001 0.000 0.234 30 D C 0.147 176.683 176.300 0.393 0.000 1.143 30 D CA 0.802 55.028 54.000 0.376 0.000 0.871 30 D CB 0.552 41.677 40.800 0.541 0.000 1.190 30 D HN 0.544 nan 8.370 nan 0.000 0.459 31 E N 0.315 120.631 120.200 0.193 0.000 2.263 31 E HA 0.457 4.807 4.350 -0.001 0.000 0.268 31 E C -0.782 175.719 176.600 -0.165 0.000 0.884 31 E CA -0.869 55.557 56.400 0.044 0.000 0.766 31 E CB 2.064 31.831 29.700 0.112 0.000 1.196 31 E HN 0.249 nan 8.360 nan 0.000 0.416 32 V N 0.379 120.060 119.914 -0.389 0.000 3.001 32 V HA 0.745 4.864 4.120 -0.001 0.000 0.314 32 V C -0.777 175.148 176.094 -0.280 0.000 1.099 32 V CA -1.133 60.930 62.300 -0.395 0.000 0.989 32 V CB 2.070 33.549 31.823 -0.573 0.000 1.040 32 V HN 0.566 nan 8.190 nan 0.000 0.434 33 R N 1.693 122.055 120.500 -0.229 0.000 2.343 33 R HA 0.778 5.117 4.340 -0.001 0.000 0.320 33 R C -1.526 174.691 176.300 -0.138 0.000 0.956 33 R CA -0.420 55.575 56.100 -0.175 0.000 0.836 33 R CB 1.400 31.632 30.300 -0.112 0.000 1.151 33 R HN 0.803 nan 8.270 nan 0.000 0.450 34 V N 4.000 123.851 119.914 -0.106 0.000 2.495 34 V HA 0.576 4.695 4.120 -0.001 0.000 0.298 34 V C -0.468 175.664 176.094 0.062 0.000 1.031 34 V CA -0.622 61.685 62.300 0.013 0.000 0.871 34 V CB 2.104 34.017 31.823 0.151 0.000 0.988 34 V HN 0.889 nan 8.190 nan 0.000 0.432 35 T N 3.612 118.221 114.554 0.091 0.000 2.848 35 T HA 0.540 4.890 4.350 -0.001 0.000 0.285 35 T C -0.559 174.212 174.700 0.118 0.000 0.995 35 T CA -0.445 61.715 62.100 0.099 0.000 0.970 35 T CB 1.803 70.704 68.868 0.056 0.000 0.976 35 T HN 0.326 nan 8.240 nan 0.000 0.441 36 V N 4.951 124.930 119.914 0.108 0.000 2.370 36 V HA 0.516 4.636 4.120 -0.001 0.000 0.279 36 V C -0.420 175.731 176.094 0.096 0.000 1.029 36 V CA -0.643 61.726 62.300 0.114 0.000 0.870 36 V CB 0.873 32.734 31.823 0.064 0.000 0.984 36 V HN 0.690 nan 8.190 nan 0.000 0.451 37 L N 5.284 126.567 121.223 0.100 0.000 2.362 37 L HA 0.647 4.986 4.340 -0.001 0.000 0.275 37 L C -0.037 176.804 176.870 -0.047 0.000 0.998 37 L CA -0.595 54.266 54.840 0.034 0.000 0.820 37 L CB 2.062 44.133 42.059 0.020 0.000 1.270 37 L HN 0.552 nan 8.230 nan 0.000 0.415 38 R N 2.649 123.051 120.500 -0.163 0.000 2.312 38 R HA 0.337 4.676 4.340 -0.001 0.000 0.311 38 R C -0.732 175.402 176.300 -0.276 0.000 1.004 38 R CA -0.411 55.414 56.100 -0.458 0.000 0.902 38 R CB 1.273 31.230 30.300 -0.572 0.000 1.073 38 R HN 0.681 nan 8.270 nan 0.000 0.457 39 Q N 3.151 122.784 119.800 -0.278 0.000 2.271 39 Q HA 0.270 4.610 4.340 -0.001 0.000 0.258 39 Q C -0.790 175.118 176.000 -0.153 0.000 0.936 39 Q CA -0.504 55.202 55.803 -0.161 0.000 0.909 39 Q CB 1.602 30.273 28.738 -0.112 0.000 1.253 39 Q HN 0.872 nan 8.270 nan 0.000 0.440 40 T N -0.042 114.448 114.554 -0.106 0.000 2.619 40 T HA 0.364 4.714 4.350 -0.001 0.000 0.244 40 T C 0.018 174.684 174.700 -0.055 0.000 0.893 40 T CA -0.849 61.200 62.100 -0.084 0.000 1.093 40 T CB 0.232 69.055 68.868 -0.075 0.000 1.567 40 T HN 0.544 nan 8.240 nan 0.000 0.549 41 N N 2.299 120.974 118.700 -0.042 0.000 2.400 41 N HA 0.163 4.903 4.740 -0.001 0.000 0.278 41 N C -0.389 175.107 175.510 -0.024 0.000 1.247 41 N CA 0.842 53.874 53.050 -0.029 0.000 0.970 41 N CB -0.065 38.408 38.487 -0.022 0.000 1.312 41 N HN 0.730 nan 8.380 nan 0.000 0.488 42 D N 0.110 120.497 120.400 -0.023 0.000 2.304 42 D HA -0.212 4.428 4.640 -0.001 0.000 0.162 42 D C -0.164 176.125 176.300 -0.018 0.000 1.458 42 D CA 1.620 55.610 54.000 -0.017 0.000 1.334 42 D CB -0.443 40.350 40.800 -0.012 0.000 1.250 42 D HN 0.583 nan 8.370 nan 0.000 0.458 43 Q N -0.718 119.068 119.800 -0.024 0.000 2.333 43 Q HA 0.775 5.114 4.340 -0.001 0.000 0.266 43 Q C -0.426 175.553 176.000 -0.036 0.000 1.053 43 Q CA -0.714 55.075 55.803 -0.023 0.000 0.890 43 Q CB 2.068 30.795 28.738 -0.018 0.000 1.337 43 Q HN 0.106 nan 8.270 nan 0.000 0.474 44 M N 0.440 120.022 119.600 -0.030 0.000 2.518 44 M HA 0.464 4.944 4.480 -0.001 0.000 0.300 44 M C -1.123 175.159 176.300 -0.029 0.000 1.175 44 M CA -0.612 54.664 55.300 -0.040 0.000 0.890 44 M CB 2.620 35.204 32.600 -0.028 0.000 1.710 44 M HN 0.448 nan 8.290 nan 0.000 0.453 45 T N 0.929 115.459 114.554 -0.040 0.000 2.812 45 T HA 0.239 4.589 4.350 -0.001 0.000 0.282 45 T C -0.716 173.984 174.700 0.000 0.000 0.990 45 T CA -0.657 61.433 62.100 -0.015 0.000 0.960 45 T CB 1.480 70.335 68.868 -0.021 0.000 0.948 45 T HN 0.619 nan 8.240 nan 0.000 0.438 46 E N 2.748 122.963 120.200 0.025 0.000 2.324 46 E HA 0.180 4.530 4.350 -0.001 0.000 0.271 46 E C 0.383 177.012 176.600 0.048 0.000 1.028 46 E CA -0.301 56.121 56.400 0.037 0.000 0.890 46 E CB 0.664 30.393 29.700 0.050 0.000 1.004 46 E HN 0.364 nan 8.360 nan 0.000 0.431 47 V N 4.369 124.306 119.914 0.038 0.000 2.492 47 V HA -0.006 4.114 4.120 -0.001 0.000 0.241 47 V C 0.640 176.689 176.094 -0.075 0.000 1.041 47 V CA 1.003 63.330 62.300 0.045 0.000 1.057 47 V CB -0.196 31.688 31.823 0.102 0.000 0.711 47 V HN 0.954 nan 8.190 nan 0.000 0.468 48 c N -1.883 116.584 118.600 -0.221 0.000 3.275 48 c HA 0.899 5.468 4.570 -0.001 0.000 0.340 48 c C -0.598 173.325 174.090 -0.279 0.000 1.366 48 c CA -0.650 55.251 56.329 -0.713 0.000 1.227 48 c CB 0.938 42.891 42.510 -0.928 0.000 1.512 48 c HN 0.738 nan 8.230 nan 0.000 0.461 49 A N 0.217 122.883 122.820 -0.256 0.000 2.608 49 A HA 0.974 5.294 4.320 -0.001 0.000 0.292 49 A C -0.725 176.795 177.584 -0.106 0.000 1.066 49 A CA 0.294 52.374 52.037 0.072 0.000 0.676 49 A CB 1.456 20.473 19.000 0.029 0.000 1.277 49 A HN 2.171 nan 8.150 nan 0.000 0.413 50 T N -0.443 113.844 114.554 -0.445 0.000 2.749 50 T HA 0.676 5.026 4.350 -0.001 0.000 0.310 50 T C -1.272 173.042 174.700 -0.643 0.000 1.496 50 T CA 0.027 61.705 62.100 -0.702 0.000 1.006 50 T CB 1.704 69.698 68.868 -1.455 0.000 1.457 50 T HN 0.934 nan 8.240 nan 0.000 0.497 51 T N 2.342 116.525 114.554 -0.619 0.000 2.829 51 T HA 0.711 5.061 4.350 -0.001 0.000 0.280 51 T C -1.278 173.056 174.700 -0.609 0.000 0.999 51 T CA -0.238 61.581 62.100 -0.468 0.000 0.983 51 T CB 0.403 69.112 68.868 -0.265 0.000 0.968 51 T HN 0.364 nan 8.240 nan 0.000 0.446 52 F N 1.801 121.553 119.950 -0.331 0.000 2.477 52 F HA 0.348 4.875 4.527 -0.001 0.000 0.335 52 F C 1.552 177.219 175.800 -0.222 0.000 1.130 52 F CA -0.863 56.964 58.000 -0.288 0.000 0.948 52 F CB 1.986 40.692 39.000 -0.490 0.000 1.154 52 F HN 0.672 nan 8.300 nan 0.000 0.439 53 T N -1.664 112.967 114.554 0.128 0.000 3.023 53 T HA 0.245 4.595 4.350 -0.001 0.000 0.253 53 T C -0.036 174.800 174.700 0.226 0.000 1.038 53 T CA -0.032 62.139 62.100 0.118 0.000 0.962 53 T CB -0.186 68.707 68.868 0.040 0.000 1.018 53 T HN 0.647 nan 8.240 nan 0.000 0.521 54 E N 0.313 120.703 120.200 0.317 0.000 2.412 54 E HA 0.614 4.964 4.350 -0.001 0.000 0.279 54 E C -1.679 175.105 176.600 0.307 0.000 0.984 54 E CA -1.369 55.198 56.400 0.278 0.000 0.788 54 E CB 1.233 31.025 29.700 0.153 0.000 1.277 54 E HN -0.131 nan 8.360 nan 0.000 0.455 55 K N 0.425 120.896 120.400 0.118 0.000 2.118 55 K HA 0.289 4.609 4.320 -0.001 0.000 0.240 55 K C -0.089 176.530 176.600 0.031 0.000 1.035 55 K CA -0.076 56.196 56.287 -0.025 0.000 0.899 55 K CB -0.009 32.395 32.500 -0.161 0.000 1.085 55 K HN 0.770 nan 8.250 nan 0.000 0.498 56 N N -1.244 117.455 118.700 -0.003 0.000 2.714 56 N HA -0.179 4.560 4.740 -0.001 0.000 0.250 56 N C -1.230 174.325 175.510 0.075 0.000 1.117 56 N CA 0.679 53.744 53.050 0.025 0.000 0.719 56 N CB -0.882 37.614 38.487 0.015 0.000 1.081 56 N HN 0.500 nan 8.380 nan 0.000 0.557 57 T N 0.356 114.990 114.554 0.134 0.000 2.824 57 T HA 0.433 4.782 4.350 -0.001 0.000 0.282 57 T C 0.215 175.083 174.700 0.280 0.000 0.993 57 T CA -0.521 61.694 62.100 0.191 0.000 0.967 57 T CB 2.618 71.625 68.868 0.231 0.000 0.960 57 T HN -0.092 nan 8.240 nan 0.000 0.441 58 V N 3.105 123.147 119.914 0.214 0.000 2.530 58 V HA 0.615 4.735 4.120 -0.001 0.000 0.282 58 V C 0.982 177.214 176.094 0.230 0.000 1.048 58 V CA -0.084 62.363 62.300 0.245 0.000 0.997 58 V CB 1.105 33.020 31.823 0.153 0.000 0.987 58 V HN 1.050 nan 8.190 nan 0.000 0.477 59 G N 2.060 111.037 108.800 0.296 0.000 2.753 59 G HA2 0.587 4.546 3.960 -0.001 0.000 0.285 59 G HA3 0.587 4.546 3.960 -0.001 0.000 0.285 59 G C -0.277 174.648 174.900 0.042 0.000 1.344 59 G CA -0.841 44.163 45.100 -0.160 0.000 1.050 59 G HN 0.662 nan 8.290 nan 0.000 0.532 60 F N -2.122 117.768 119.950 -0.099 0.000 3.084 60 F HA -0.168 4.358 4.527 -0.001 0.000 0.286 60 F C 1.695 177.553 175.800 0.097 0.000 0.855 60 F CA -0.345 57.696 58.000 0.068 0.000 1.091 60 F CB -1.230 37.807 39.000 0.061 0.000 1.177 60 F HN 0.176 nan 8.300 nan 0.000 0.542 61 L N 0.963 122.262 121.223 0.126 0.000 2.129 61 L HA -0.203 4.136 4.340 -0.001 0.000 0.212 61 L C 2.173 179.061 176.870 0.029 0.000 1.087 61 L CA 2.510 57.390 54.840 0.065 0.000 0.757 61 L CB -0.905 41.157 42.059 0.005 0.000 0.896 61 L HN 0.380 nan 8.230 nan 0.000 0.434 62 D N -3.208 117.192 120.400 0.001 0.000 2.325 62 D HA -0.077 4.563 4.640 -0.001 0.000 0.225 62 D C -0.149 175.979 176.300 -0.286 0.000 1.096 62 D CA -0.092 53.814 54.000 -0.155 0.000 0.844 62 D CB -0.497 40.158 40.800 -0.243 0.000 0.925 62 D HN 0.224 nan 8.370 nan 0.000 0.513 63 Y N 0.083 120.397 120.300 0.022 0.000 2.388 63 Y HA 0.328 4.877 4.550 -0.001 0.000 0.328 63 Y C -1.631 174.210 175.900 -0.099 0.000 0.963 63 Y CA -2.274 55.828 58.100 0.003 0.000 1.240 63 Y CB 2.276 40.791 38.460 0.091 0.000 1.118 63 Y HN -0.208 nan 8.280 nan 0.000 0.484 64 P HA -0.139 nan 4.420 nan 0.000 0.218 64 P C 0.448 177.421 177.300 -0.544 0.000 1.148 64 P CA 1.576 64.404 63.100 -0.453 0.000 0.822 64 P CB 0.114 31.340 31.700 -0.791 0.000 0.784 65 F N -2.398 117.603 119.950 0.085 0.000 2.641 65 F HA 0.199 4.726 4.527 -0.001 0.000 0.302 65 F C 0.601 176.373 175.800 -0.046 0.000 1.098 65 F CA -0.366 57.650 58.000 0.027 0.000 1.318 65 F CB -0.016 39.001 39.000 0.028 0.000 1.035 65 F HN -0.152 nan 8.300 nan 0.000 0.551 66 c N -0.713 117.897 118.600 0.018 0.000 2.797 66 c HA 0.762 5.331 4.570 -0.001 0.000 0.306 66 c C -0.050 173.952 174.090 -0.147 0.000 1.207 66 c CA -0.880 55.308 56.329 -0.235 0.000 1.507 66 c CB 1.408 43.531 42.510 -0.646 0.000 2.028 66 c HN 0.265 nan 8.230 nan 0.000 0.475 67 S N 0.298 115.885 115.700 -0.188 0.000 2.625 67 S HA 0.948 5.418 4.470 -0.001 0.000 0.271 67 S C -0.778 173.964 174.600 0.237 0.000 1.161 67 S CA 0.369 58.648 58.200 0.132 0.000 0.820 67 S CB 1.899 65.159 63.200 0.101 0.000 1.137 67 S HN 1.740 nan 8.310 nan 0.000 0.470 68 G N 0.631 109.709 108.800 0.462 0.000 2.368 68 G HA2 0.539 4.499 3.960 -0.001 0.000 0.293 68 G HA3 0.539 4.499 3.960 -0.001 0.000 0.293 68 G C -0.929 174.236 174.900 0.441 0.000 1.467 68 G CA 0.187 45.559 45.100 0.454 0.000 0.804 68 G HN 1.275 nan 8.290 nan 0.000 0.535 69 T N -2.296 112.358 114.554 0.166 0.000 2.865 69 T HA 0.830 5.179 4.350 -0.001 0.000 0.294 69 T C -1.397 173.069 174.700 -0.390 0.000 1.119 69 T CA -0.843 61.235 62.100 -0.037 0.000 1.007 69 T CB 2.400 71.274 68.868 0.010 0.000 1.225 69 T HN 1.726 nan 8.240 nan 0.000 0.515 70 F N 1.044 120.605 119.950 -0.648 0.000 2.601 70 F HA 0.801 5.328 4.527 -0.001 0.000 0.309 70 F C -1.495 174.153 175.800 -0.254 0.000 1.089 70 F CA -0.813 56.816 58.000 -0.619 0.000 0.940 70 F CB 2.073 40.386 39.000 -1.145 0.000 1.273 70 F HN 0.824 nan 8.300 nan 0.000 0.450 71 N N 2.398 120.474 118.700 -1.041 0.000 2.708 71 N HA 0.161 4.900 4.740 -0.001 0.000 0.257 71 N C -1.800 173.125 175.510 -0.975 0.000 1.373 71 N CA -0.642 51.804 53.050 -1.006 0.000 0.843 71 N CB 2.307 40.536 38.487 -0.431 0.000 1.503 71 N HN 0.844 nan 8.380 nan 0.000 0.504 72 E N 0.286 120.128 120.200 -0.598 0.000 2.652 72 E HA -0.027 4.322 4.350 -0.001 0.000 0.255 72 E C 0.156 176.636 176.600 -0.199 0.000 0.952 72 E CA 1.443 57.718 56.400 -0.209 0.000 0.947 72 E CB 0.111 29.744 29.700 -0.112 0.000 0.912 72 E HN 0.736 nan 8.360 nan 0.000 0.489 73 S N 2.422 117.947 115.700 -0.290 0.000 2.929 73 S HA -0.329 4.141 4.470 -0.001 0.000 0.271 73 S C 0.000 174.383 174.600 -0.362 0.000 1.295 73 S CA 1.494 59.187 58.200 -0.845 0.000 1.277 73 S CB -1.240 61.657 63.200 -0.504 0.000 1.557 73 S HN 0.770 nan 8.310 nan 0.000 0.666 74 R N -0.314 120.201 120.500 0.025 0.000 2.535 74 R HA 0.666 5.005 4.340 -0.001 0.000 0.274 74 R C -1.733 174.680 176.300 0.190 0.000 1.090 74 R CA -0.388 55.774 56.100 0.104 0.000 0.930 74 R CB 2.026 32.315 30.300 -0.018 0.000 1.223 74 R HN 0.298 nan 8.270 nan 0.000 0.441 75 V N 4.388 124.418 119.914 0.194 0.000 2.417 75 V HA 0.404 4.523 4.120 -0.001 0.000 0.291 75 V C -0.587 175.525 176.094 0.029 0.000 1.024 75 V CA -0.947 61.418 62.300 0.109 0.000 0.861 75 V CB 1.830 33.741 31.823 0.147 0.000 0.985 75 V HN 0.724 nan 8.190 nan 0.000 0.436 76 N N 5.907 124.599 118.700 -0.014 0.000 2.462 76 N HA 0.438 5.178 4.740 -0.001 0.000 0.242 76 N C -0.751 174.730 175.510 -0.049 0.000 1.010 76 N CA -0.187 52.839 53.050 -0.040 0.000 0.939 76 N CB 1.711 40.183 38.487 -0.025 0.000 1.127 76 N HN 0.514 nan 8.380 nan 0.000 0.509 77 L N 1.312 122.407 121.223 -0.215 0.000 2.343 77 L HA 0.485 4.825 4.340 -0.001 0.000 0.275 77 L C 0.490 177.154 176.870 -0.343 0.000 1.056 77 L CA -0.287 54.362 54.840 -0.317 0.000 0.804 77 L CB 1.394 43.061 42.059 -0.654 0.000 1.203 77 L HN 0.259 nan 8.230 nan 0.000 0.440 78 T N 3.204 117.606 114.554 -0.254 0.000 2.937 78 T HA 0.566 4.915 4.350 -0.001 0.000 0.297 78 T C -0.532 174.066 174.700 -0.171 0.000 0.991 78 T CA -0.311 61.696 62.100 -0.154 0.000 0.990 78 T CB 1.249 70.083 68.868 -0.055 0.000 0.991 78 T HN 0.256 nan 8.240 nan 0.000 0.440 79 I N 3.585 124.092 120.570 -0.105 0.000 2.389 79 I HA 0.412 4.581 4.170 -0.001 0.000 0.288 79 I C 0.102 176.207 176.117 -0.020 0.000 0.999 79 I CA -0.758 60.486 61.300 -0.093 0.000 1.129 79 I CB 1.798 39.715 38.000 -0.137 0.000 1.288 79 I HN 0.501 nan 8.210 nan 0.000 0.444 80 Q N 3.039 122.874 119.800 0.057 0.000 2.385 80 Q HA 0.613 4.952 4.340 -0.001 0.000 0.262 80 Q C 0.846 176.906 176.000 0.101 0.000 1.050 80 Q CA -0.682 55.193 55.803 0.119 0.000 0.903 80 Q CB 1.376 30.239 28.738 0.209 0.000 1.325 80 Q HN 0.846 nan 8.270 nan 0.000 0.485 81 G N 0.272 109.118 108.800 0.076 0.000 2.258 81 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.274 81 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.274 81 G C -0.308 174.467 174.900 -0.209 0.000 1.021 81 G CA 0.132 45.147 45.100 -0.142 0.000 0.798 81 G HN 0.301 nan 8.290 nan 0.000 0.507 82 L N -0.635 120.528 121.223 -0.099 0.000 2.426 82 L HA 0.542 4.881 4.340 -0.001 0.000 0.271 82 L C 1.242 178.076 176.870 -0.061 0.000 1.169 82 L CA -0.266 54.520 54.840 -0.089 0.000 0.836 82 L CB 0.626 42.642 42.059 -0.072 0.000 1.112 82 L HN 0.241 nan 8.230 nan 0.000 0.465 83 R N 1.148 121.616 120.500 -0.053 0.000 2.923 83 R HA 0.546 4.885 4.340 -0.001 0.000 0.252 83 R C 0.830 177.126 176.300 -0.007 0.000 1.130 83 R CA -0.371 55.710 56.100 -0.032 0.000 1.043 83 R CB 1.137 31.410 30.300 -0.044 0.000 1.205 83 R HN 0.684 nan 8.270 nan 0.000 0.495 84 A N 0.682 123.503 122.820 0.002 0.000 1.948 84 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 84 A C 1.897 179.491 177.584 0.017 0.000 1.177 84 A CA 2.247 54.293 52.037 0.016 0.000 0.636 84 A CB -0.949 18.061 19.000 0.017 0.000 0.815 84 A HN 0.522 nan 8.150 nan 0.000 0.449 85 V N -2.406 117.512 119.914 0.007 0.000 3.078 85 V HA -0.131 3.989 4.120 -0.001 0.000 0.265 85 V C 1.075 177.179 176.094 0.016 0.000 1.122 85 V CA 2.032 64.336 62.300 0.007 0.000 1.141 85 V CB -0.738 31.084 31.823 -0.002 0.000 0.735 85 V HN 0.417 nan 8.190 nan 0.000 0.498 86 D N 0.983 121.399 120.400 0.027 0.000 2.349 86 D HA 0.048 4.687 4.640 -0.001 0.000 0.215 86 D C 1.408 177.782 176.300 0.122 0.000 1.016 86 D CA 1.073 55.120 54.000 0.077 0.000 0.870 86 D CB 0.157 40.992 40.800 0.059 0.000 0.917 86 D HN 0.682 nan 8.370 nan 0.000 0.524 87 T N -0.823 113.762 114.554 0.052 0.000 2.930 87 T HA 0.443 4.792 4.350 -0.001 0.000 0.306 87 T C 0.546 175.243 174.700 -0.005 0.000 1.045 87 T CA 0.311 62.417 62.100 0.009 0.000 1.134 87 T CB 1.433 70.281 68.868 -0.032 0.000 0.961 87 T HN 0.218 nan 8.240 nan 0.000 0.545 88 G N 2.056 110.835 108.800 -0.036 0.000 2.344 88 G HA2 0.379 4.339 3.960 -0.001 0.000 0.282 88 G HA3 0.379 4.339 3.960 -0.001 0.000 0.282 88 G C -1.887 172.954 174.900 -0.098 0.000 1.281 88 G CA -0.709 44.326 45.100 -0.109 0.000 0.877 88 G HN 0.957 nan 8.290 nan 0.000 0.494 89 L N 0.386 121.483 121.223 -0.209 0.000 2.275 89 L HA 0.798 5.137 4.340 -0.001 0.000 0.288 89 L C -1.356 175.318 176.870 -0.326 0.000 1.046 89 L CA -0.919 53.824 54.840 -0.161 0.000 0.805 89 L CB 0.731 42.711 42.059 -0.131 0.000 1.193 89 L HN 0.469 nan 8.230 nan 0.000 0.426 90 Y N 5.587 125.834 120.300 -0.088 0.000 2.338 90 Y HA 0.455 5.004 4.550 -0.001 0.000 0.328 90 Y C -0.472 175.439 175.900 0.019 0.000 0.965 90 Y CA -0.909 57.177 58.100 -0.022 0.000 1.208 90 Y CB 1.265 39.729 38.460 0.006 0.000 1.132 90 Y HN 0.282 nan 8.280 nan 0.000 0.469 91 L N 3.179 124.470 121.223 0.114 0.000 2.334 91 L HA 0.325 4.665 4.340 -0.001 0.000 0.277 91 L C 0.128 177.102 176.870 0.174 0.000 1.075 91 L CA -0.480 54.431 54.840 0.117 0.000 0.804 91 L CB 1.321 43.414 42.059 0.058 0.000 1.174 91 L HN 0.733 nan 8.230 nan 0.000 0.438 92 c N 4.881 123.595 118.600 0.189 0.000 2.281 92 c HA 0.479 5.049 4.570 -0.001 0.000 0.325 92 c C 0.190 174.363 174.090 0.140 0.000 1.282 92 c CA -0.746 55.701 56.329 0.195 0.000 1.640 92 c CB 0.457 43.116 42.510 0.248 0.000 2.288 92 c HN 0.890 nan 8.230 nan 0.000 0.507 93 K N 4.998 125.466 120.400 0.112 0.000 2.292 93 K HA 0.764 5.084 4.320 -0.001 0.000 0.257 93 K C -1.526 175.101 176.600 0.044 0.000 0.940 93 K CA -0.484 55.849 56.287 0.076 0.000 0.811 93 K CB 1.492 34.027 32.500 0.058 0.000 1.120 93 K HN 0.605 nan 8.250 nan 0.000 0.428 94 V N 3.577 123.500 119.914 0.015 0.000 2.487 94 V HA 0.334 4.454 4.120 -0.001 0.000 0.298 94 V C -0.792 175.189 176.094 -0.188 0.000 1.028 94 V CA -0.782 61.463 62.300 -0.091 0.000 0.860 94 V CB 1.564 33.321 31.823 -0.111 0.000 0.991 94 V HN 0.853 nan 8.190 nan 0.000 0.427 95 E N 3.422 123.454 120.200 -0.280 0.000 2.165 95 E HA 0.475 4.824 4.350 -0.001 0.000 0.266 95 E C -1.468 174.800 176.600 -0.554 0.000 0.889 95 E CA -0.914 55.251 56.400 -0.393 0.000 0.756 95 E CB 1.903 31.501 29.700 -0.170 0.000 1.131 95 E HN 0.578 nan 8.360 nan 0.000 0.411 96 L N 5.856 126.527 121.223 -0.921 0.000 2.295 96 L HA 0.239 4.579 4.340 -0.001 0.000 0.288 96 L C 0.551 177.199 176.870 -0.369 0.000 1.079 96 L CA 0.474 54.840 54.840 -0.790 0.000 0.830 96 L CB 0.516 41.813 42.059 -1.270 0.000 1.200 96 L HN 0.850 nan 8.230 nan 0.000 0.438 97 M N 4.499 124.012 119.600 -0.144 0.000 2.476 97 M HA 0.107 4.587 4.480 -0.001 0.000 0.262 97 M C -0.716 175.672 176.300 0.146 0.000 1.111 97 M CA 0.716 56.050 55.300 0.055 0.000 1.127 97 M CB 0.230 32.845 32.600 0.025 0.000 1.376 97 M HN 0.561 nan 8.290 nan 0.000 0.465 98 Y N 0.105 120.374 120.300 -0.052 0.000 2.521 98 Y HA 0.341 4.891 4.550 0.000 0.000 0.326 98 Y C -3.016 172.879 175.900 -0.010 0.000 1.176 98 Y CA -2.099 55.990 58.100 -0.019 0.000 1.079 98 Y CB 1.543 39.999 38.460 -0.006 0.000 1.341 98 Y HN -0.222 nan 8.280 nan 0.000 0.456 99 P HA 0.371 nan 4.420 nan 0.000 0.278 99 P C -2.865 174.132 177.300 -0.505 0.000 1.266 99 P CA -1.791 60.557 63.100 -1.254 0.000 0.807 99 P CB 1.078 32.141 31.700 -1.061 0.000 1.094 100 P HA 0.209 nan 4.420 nan 0.000 0.272 100 P C -1.909 175.325 177.300 -0.110 0.000 1.230 100 P CA -0.773 62.256 63.100 -0.118 0.000 0.788 100 P CB -1.133 30.531 31.700 -0.061 0.000 0.949 101 P HA 0.133 nan 4.420 nan 0.000 0.277 101 P C -1.039 176.356 177.300 0.159 0.000 1.240 101 P CA -0.326 62.828 63.100 0.090 0.000 0.798 101 P CB 0.493 32.257 31.700 0.107 0.000 0.979 102 Y N 3.306 123.630 120.300 0.039 0.000 2.397 102 Y HA 0.360 4.910 4.550 -0.001 0.000 0.335 102 Y C -0.332 175.655 175.900 0.144 0.000 1.213 102 Y CA 0.230 58.335 58.100 0.007 0.000 1.391 102 Y CB 0.216 38.673 38.460 -0.005 0.000 1.293 102 Y HN 0.414 nan 8.280 nan 0.000 0.557 103 F N 3.242 122.721 119.950 -0.785 0.000 2.703 103 F HA 0.673 5.201 4.527 0.001 0.000 0.308 103 F C -2.407 172.978 175.800 -0.693 0.000 1.126 103 F CA -1.620 56.033 58.000 -0.579 0.000 0.959 103 F CB 0.348 39.223 39.000 -0.208 0.000 1.297 103 F HN 0.293 nan 8.300 nan 0.000 0.441 104 V N 1.256 121.132 119.914 -0.064 0.000 2.789 104 V HA 1.022 5.142 4.120 -0.001 0.000 0.311 104 V C -0.088 176.098 176.094 0.154 0.000 1.073 104 V CA -0.325 61.943 62.300 -0.054 0.000 0.921 104 V CB 1.326 33.119 31.823 -0.049 0.000 1.009 104 V HN 1.399 nan 8.190 nan 0.000 0.426 105 G N 2.292 111.175 108.800 0.138 0.000 2.704 105 G HA2 0.737 4.697 3.960 -0.001 0.000 0.293 105 G HA3 0.737 4.697 3.960 -0.001 0.000 0.293 105 G C -1.641 173.320 174.900 0.101 0.000 1.421 105 G CA -0.676 44.504 45.100 0.134 0.000 0.870 105 G HN 0.731 nan 8.290 nan 0.000 0.492 106 M N 1.148 120.801 119.600 0.088 0.000 2.446 106 M HA 0.625 5.105 4.480 -0.001 0.000 0.294 106 M C 0.418 176.769 176.300 0.085 0.000 1.158 106 M CA -0.490 54.860 55.300 0.084 0.000 0.899 106 M CB 1.902 34.540 32.600 0.064 0.000 1.687 106 M HN 0.839 nan 8.290 nan 0.000 0.455 107 G N 1.822 110.682 108.800 0.100 0.000 2.621 107 G HA2 0.174 4.133 3.960 -0.001 0.000 0.271 107 G HA3 0.174 4.133 3.960 -0.001 0.000 0.271 107 G C -0.072 174.868 174.900 0.067 0.000 1.236 107 G CA -0.589 44.568 45.100 0.094 0.000 0.958 107 G HN 0.974 nan 8.290 nan 0.000 0.512 108 N N -0.330 118.403 118.700 0.055 0.000 2.398 108 N HA 0.303 5.042 4.740 -0.001 0.000 0.188 108 N C 0.803 176.328 175.510 0.025 0.000 1.122 108 N CA 0.501 53.572 53.050 0.034 0.000 0.866 108 N CB 0.242 38.745 38.487 0.026 0.000 0.970 108 N HN 0.958 nan 8.380 nan 0.000 0.462 109 G N -0.081 108.742 108.800 0.038 0.000 2.712 109 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.686 109 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.686 109 G C -0.769 174.118 174.900 -0.021 0.000 1.181 109 G CA -0.987 44.126 45.100 0.022 0.000 0.762 109 G HN -0.012 nan 8.290 nan 0.000 0.641 110 T N 2.788 117.298 114.554 -0.073 0.000 2.770 110 T HA 0.518 4.867 4.350 -0.001 0.000 0.283 110 T C 0.378 174.980 174.700 -0.163 0.000 0.988 110 T CA -0.383 61.589 62.100 -0.214 0.000 0.957 110 T CB 1.371 69.855 68.868 -0.639 0.000 0.930 110 T HN 0.588 nan 8.240 nan 0.000 0.443 111 Q N 3.051 122.764 119.800 -0.145 0.000 2.307 111 Q HA 0.338 4.677 4.340 -0.001 0.000 0.261 111 Q C -0.367 175.446 176.000 -0.311 0.000 1.051 111 Q CA 0.053 55.725 55.803 -0.218 0.000 0.911 111 Q CB 0.718 29.352 28.738 -0.175 0.000 1.227 111 Q HN 0.598 nan 8.270 nan 0.000 0.418 112 I N 3.548 123.939 120.570 -0.298 0.000 2.321 112 I HA 0.204 4.373 4.170 -0.001 0.000 0.291 112 I C -0.822 175.090 176.117 -0.342 0.000 0.998 112 I CA -0.732 60.410 61.300 -0.263 0.000 1.227 112 I CB 0.527 38.360 38.000 -0.277 0.000 1.368 112 I HN 0.494 nan 8.210 nan 0.000 0.466 113 Y N 5.310 125.596 120.300 -0.023 0.000 2.353 113 Y HA 0.324 4.874 4.550 -0.001 0.000 0.340 113 Y C 0.203 176.097 175.900 -0.009 0.000 0.972 113 Y CA -0.780 57.316 58.100 -0.006 0.000 1.157 113 Y CB 1.516 39.970 38.460 -0.009 0.000 1.157 113 Y HN 0.212 nan 8.280 nan 0.000 0.495 114 V N 6.429 126.410 119.914 0.111 0.000 2.258 114 V HA 0.183 4.302 4.120 -0.001 0.000 0.258 114 V C 0.244 176.386 176.094 0.080 0.000 1.121 114 V CA -0.495 61.846 62.300 0.068 0.000 0.942 114 V CB -0.749 31.092 31.823 0.031 0.000 1.170 114 V HN 0.633 nan 8.190 nan 0.000 0.487 115 I N 3.203 123.822 120.570 0.082 0.000 2.471 115 I HA 0.103 4.272 4.170 -0.001 0.000 0.286 115 I C 0.801 176.943 176.117 0.042 0.000 1.079 115 I CA -0.239 61.098 61.300 0.061 0.000 1.398 115 I CB 0.288 38.314 38.000 0.044 0.000 1.403 115 I HN 0.522 nan 8.210 nan 0.000 0.530 116 D N 8.748 129.169 120.400 0.036 0.000 6.342 116 D HA -0.106 4.533 4.640 -0.001 0.000 0.190 116 D C -1.506 174.812 176.300 0.031 0.000 1.340 116 D CA -0.013 54.005 54.000 0.029 0.000 0.816 116 D CB 0.010 40.822 40.800 0.021 0.000 1.452 116 D HN 0.395 nan 8.370 nan 0.000 0.840 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.129 63.100 0.049 0.000 0.800 117 P CB 0.000 31.737 31.700 0.062 0.000 0.726