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_A 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 0.000 176.057 176.117 -0.100 0.000 1.063 1 I CA 0.000 61.163 61.300 -0.228 0.000 1.566 1 I CB 0.000 37.780 38.000 -0.367 0.000 1.214 2 Q N 3.874 123.655 119.800 -0.032 0.000 2.503 2 Q HA 0.750 5.091 4.340 0.002 0.000 0.268 2 Q C -2.434 173.602 176.000 0.060 0.000 0.982 2 Q CA -0.959 54.846 55.803 0.003 0.000 0.907 2 Q CB 2.762 31.494 28.738 -0.010 0.000 1.467 2 Q HN 0.597 nan 8.270 nan 0.000 0.394 3 V N 2.222 122.176 119.914 0.067 0.000 2.487 3 V HA 0.751 4.872 4.120 0.002 0.000 0.298 3 V C -0.346 175.800 176.094 0.086 0.000 1.028 3 V CA 0.042 62.407 62.300 0.107 0.000 0.860 3 V CB 1.792 33.681 31.823 0.109 0.000 0.991 3 V HN 0.976 nan 8.190 nan 0.000 0.427 4 T N 2.200 116.811 114.554 0.095 0.000 2.907 4 T HA 0.871 5.222 4.350 0.002 0.000 0.292 4 T C -0.955 173.812 174.700 0.112 0.000 1.043 4 T CA -0.801 61.346 62.100 0.080 0.000 1.003 4 T CB 2.234 71.132 68.868 0.051 0.000 1.084 4 T HN 0.785 nan 8.240 nan 0.000 0.483 5 Q N 0.005 119.870 119.800 0.107 0.000 2.435 5 Q HA 0.622 4.963 4.340 0.002 0.000 0.282 5 Q C -3.209 172.840 176.000 0.082 0.000 1.020 5 Q CA -2.311 53.583 55.803 0.151 0.000 0.820 5 Q CB 0.810 29.677 28.738 0.215 0.000 1.436 5 Q HN 0.374 nan 8.270 nan 0.000 0.395 6 P HA -0.042 nan 4.420 nan 0.000 0.267 6 P C 0.180 177.459 177.300 -0.035 0.000 1.201 6 P CA 0.044 63.157 63.100 0.021 0.000 0.775 6 P CB 0.814 32.534 31.700 0.033 0.000 0.854 7 S N 0.823 116.514 115.700 -0.014 0.000 2.395 7 S HA 0.038 4.509 4.470 0.002 0.000 0.225 7 S C 0.506 175.098 174.600 -0.014 0.000 1.027 7 S CA 0.629 58.822 58.200 -0.012 0.000 0.965 7 S CB 0.016 63.222 63.200 0.010 0.000 0.812 7 S HN 0.249 nan 8.310 nan 0.000 0.482 8 V N 1.192 121.105 119.914 -0.001 0.000 2.760 8 V HA 0.630 4.751 4.120 0.002 0.000 0.309 8 V C -1.193 174.909 176.094 0.015 0.000 1.077 8 V CA -0.770 61.560 62.300 0.050 0.000 0.910 8 V CB 2.010 33.902 31.823 0.115 0.000 1.008 8 V HN 0.061 nan 8.190 nan 0.000 0.424 9 V N 5.143 125.068 119.914 0.017 0.000 2.623 9 V HA 0.476 4.597 4.120 0.002 0.000 0.304 9 V C -0.572 175.569 176.094 0.079 0.000 1.054 9 V CA -0.500 61.804 62.300 0.006 0.000 0.882 9 V CB 2.072 33.841 31.823 -0.090 0.000 1.002 9 V HN 0.685 nan 8.190 nan 0.000 0.424 10 L N 4.629 125.896 121.223 0.073 0.000 2.255 10 L HA 0.657 4.998 4.340 0.002 0.000 0.289 10 L C 0.823 177.723 176.870 0.051 0.000 1.046 10 L CA -0.324 54.564 54.840 0.081 0.000 0.816 10 L CB 1.201 43.284 42.059 0.039 0.000 1.197 10 L HN 0.756 nan 8.230 nan 0.000 0.427 11 A N 2.976 125.826 122.820 0.050 0.000 2.483 11 A HA 0.347 4.668 4.320 0.002 0.000 0.238 11 A C 0.752 178.349 177.584 0.020 0.000 1.070 11 A CA -0.160 51.893 52.037 0.026 0.000 0.770 11 A CB 0.368 19.376 19.000 0.013 0.000 1.008 11 A HN 0.801 nan 8.150 nan 0.000 0.497 12 S N 1.042 116.751 115.700 0.014 0.000 2.596 12 S HA 0.181 4.652 4.470 0.002 0.000 0.260 12 S C 1.273 175.861 174.600 -0.020 0.000 1.336 12 S CA 0.128 58.320 58.200 -0.012 0.000 0.993 12 S CB 0.642 63.835 63.200 -0.012 0.000 0.923 12 S HN 1.683 nan 8.310 nan 0.000 0.567 13 S N -0.468 115.179 115.700 -0.087 0.000 2.507 13 S HA -0.103 4.368 4.470 0.002 0.000 0.235 13 S C 0.953 175.553 174.600 -0.001 0.000 0.988 13 S CA 0.915 59.066 58.200 -0.082 0.000 0.944 13 S CB -0.968 62.138 63.200 -0.156 0.000 0.762 13 S HN 0.885 nan 8.310 nan 0.000 0.526 14 H N 0.657 119.736 119.070 0.016 0.000 2.505 14 H HA 0.404 4.961 4.556 0.002 0.000 0.289 14 H C 1.304 176.642 175.328 0.017 0.000 1.052 14 H CA -0.232 55.826 56.048 0.017 0.000 1.156 14 H CB 0.104 29.877 29.762 0.017 0.000 1.507 14 H HN 0.555 nan 8.280 nan 0.000 0.548 15 G N 1.252 110.121 108.800 0.115 0.000 2.225 15 G HA2 -0.261 3.700 3.960 0.002 0.000 0.264 15 G HA3 -0.261 3.700 3.960 0.002 0.000 0.264 15 G C -0.234 174.697 174.900 0.051 0.000 1.060 15 G CA 0.256 45.396 45.100 0.066 0.000 0.833 15 G HN 0.221 nan 8.290 nan 0.000 0.498 16 V N -0.079 119.868 119.914 0.055 0.000 2.417 16 V HA 0.841 4.962 4.120 0.002 0.000 0.291 16 V C 0.455 176.567 176.094 0.030 0.000 1.024 16 V CA -0.190 62.136 62.300 0.042 0.000 0.861 16 V CB 1.755 33.612 31.823 0.058 0.000 0.985 16 V HN 1.342 nan 8.190 nan 0.000 0.436 17 A N 3.603 126.438 122.820 0.026 0.000 2.332 17 A HA 0.815 5.136 4.320 0.002 0.000 0.300 17 A C -0.298 177.365 177.584 0.131 0.000 1.153 17 A CA -0.396 51.681 52.037 0.067 0.000 0.764 17 A CB 1.324 20.333 19.000 0.015 0.000 1.174 17 A HN 0.680 nan 8.150 nan 0.000 0.467 18 S N 1.433 117.227 115.700 0.156 0.000 2.500 18 S HA 0.909 5.380 4.470 0.002 0.000 0.301 18 S C -0.906 173.837 174.600 0.240 0.000 1.092 18 S CA -0.396 57.859 58.200 0.092 0.000 1.030 18 S CB 0.920 64.136 63.200 0.026 0.000 1.031 18 S HN 1.101 nan 8.310 nan 0.000 0.483 19 F N 0.268 120.215 119.950 -0.006 0.000 2.703 19 F HA 0.731 5.259 4.527 0.002 0.000 0.308 19 F C -3.332 172.483 175.800 0.026 0.000 1.126 19 F CA -2.177 55.827 58.000 0.008 0.000 0.959 19 F CB 0.620 39.623 39.000 0.005 0.000 1.297 19 F HN 0.292 nan 8.300 nan 0.000 0.441 20 P HA 0.353 nan 4.420 nan 0.000 0.282 20 P C -1.418 175.975 177.300 0.156 0.000 1.259 20 P CA -0.345 62.793 63.100 0.063 0.000 0.826 20 P CB 2.199 33.938 31.700 0.065 0.000 1.064 21 c N 2.199 120.868 118.600 0.114 0.000 2.383 21 c HA 0.457 5.028 4.570 0.002 0.000 0.330 21 c C -0.434 173.763 174.090 0.179 0.000 1.168 21 c CA -0.226 56.209 56.329 0.177 0.000 1.374 21 c CB -0.433 42.181 42.510 0.175 0.000 2.014 21 c HN 0.553 nan 8.230 nan 0.000 0.439 22 E N 3.935 124.228 120.200 0.154 0.000 2.195 22 E HA 0.629 4.980 4.350 0.002 0.000 0.271 22 E C -1.375 175.321 176.600 0.160 0.000 0.923 22 E CA -0.413 56.051 56.400 0.106 0.000 0.790 22 E CB 2.052 31.760 29.700 0.013 0.000 1.155 22 E HN 0.748 nan 8.360 nan 0.000 0.402 23 Y N -0.900 119.426 120.300 0.043 0.000 2.605 23 Y HA 0.801 5.352 4.550 0.002 0.000 0.343 23 Y C -0.622 175.280 175.900 0.002 0.000 1.036 23 Y CA -1.163 56.954 58.100 0.028 0.000 1.065 23 Y CB 1.840 40.329 38.460 0.047 0.000 1.288 23 Y HN 0.383 nan 8.280 nan 0.000 0.481 24 S N 2.020 117.781 115.700 0.101 0.000 2.537 24 S HA 0.648 5.119 4.470 0.002 0.000 0.271 24 S C -3.265 171.354 174.600 0.031 0.000 1.148 24 S CA -1.286 56.907 58.200 -0.012 0.000 0.868 24 S CB 1.859 65.015 63.200 -0.073 0.000 1.115 24 S HN 0.708 nan 8.310 nan 0.000 0.461 25 P HA 0.396 nan 4.420 nan 0.000 0.276 25 P C -0.814 176.483 177.300 -0.006 0.000 1.252 25 P CA -0.354 62.709 63.100 -0.062 0.000 0.802 25 P CB 1.128 32.777 31.700 -0.085 0.000 1.035 26 S N -0.205 115.391 115.700 -0.174 0.000 2.677 26 S HA 0.668 5.139 4.470 0.002 0.000 0.304 26 S C -0.675 173.734 174.600 -0.319 0.000 1.108 26 S CA -0.688 57.461 58.200 -0.084 0.000 0.944 26 S CB 1.435 64.496 63.200 -0.231 0.000 1.127 26 S HN 0.569 nan 8.310 nan 0.000 0.511 27 H N -0.144 119.004 119.070 0.130 0.000 3.012 27 H HA 0.418 4.975 4.556 0.002 0.000 0.367 27 H C 0.351 175.735 175.328 0.093 0.000 1.211 27 H CA -0.725 55.374 56.048 0.085 0.000 1.139 27 H CB 1.618 31.424 29.762 0.073 0.000 1.838 27 H HN 0.766 nan 8.280 nan 0.000 0.550 28 N N -0.174 118.643 118.700 0.196 0.000 2.272 28 N HA -0.132 4.609 4.740 0.002 0.000 0.185 28 N C 1.106 176.716 175.510 0.167 0.000 1.014 28 N CA 1.829 54.956 53.050 0.127 0.000 0.870 28 N CB 0.198 38.740 38.487 0.092 0.000 0.975 28 N HN 0.532 nan 8.380 nan 0.000 0.433 29 T N -1.956 112.719 114.554 0.203 0.000 3.107 29 T HA 0.068 4.419 4.350 0.002 0.000 0.249 29 T C 0.109 175.005 174.700 0.326 0.000 1.096 29 T CA -0.350 61.897 62.100 0.246 0.000 1.012 29 T CB 0.003 69.013 68.868 0.236 0.000 0.977 29 T HN -0.109 nan 8.240 nan 0.000 0.527 30 D N 2.755 123.360 120.400 0.341 0.000 2.571 30 D HA 0.133 4.774 4.640 0.002 0.000 0.231 30 D C 0.135 176.682 176.300 0.412 0.000 1.133 30 D CA 0.903 55.140 54.000 0.396 0.000 0.862 30 D CB 0.452 41.578 40.800 0.542 0.000 1.179 30 D HN 0.528 nan 8.370 nan 0.000 0.474 31 E N 0.297 120.647 120.200 0.251 0.000 2.260 31 E HA 0.454 4.806 4.350 0.002 0.000 0.266 31 E C -0.822 175.742 176.600 -0.059 0.000 0.887 31 E CA -0.842 55.618 56.400 0.101 0.000 0.777 31 E CB 2.010 31.805 29.700 0.159 0.000 1.205 31 E HN 0.255 nan 8.360 nan 0.000 0.414 32 V N 0.498 120.248 119.914 -0.273 0.000 3.001 32 V HA 0.743 4.864 4.120 0.002 0.000 0.314 32 V C -0.803 175.169 176.094 -0.205 0.000 1.099 32 V CA -1.141 60.992 62.300 -0.277 0.000 0.989 32 V CB 2.098 33.652 31.823 -0.448 0.000 1.040 32 V HN 0.601 nan 8.190 nan 0.000 0.434 33 R N 1.642 122.053 120.500 -0.148 0.000 2.437 33 R HA 0.785 5.126 4.340 0.002 0.000 0.310 33 R C -1.597 174.651 176.300 -0.087 0.000 0.955 33 R CA -0.343 55.683 56.100 -0.123 0.000 0.851 33 R CB 1.655 31.919 30.300 -0.059 0.000 1.161 33 R HN 0.806 nan 8.270 nan 0.000 0.446 34 V N 3.870 123.738 119.914 -0.077 0.000 2.459 34 V HA 0.549 4.670 4.120 0.002 0.000 0.295 34 V C -0.417 175.724 176.094 0.078 0.000 1.029 34 V CA -0.646 61.678 62.300 0.040 0.000 0.874 34 V CB 1.974 33.906 31.823 0.181 0.000 0.985 34 V HN 0.880 nan 8.190 nan 0.000 0.438 35 T N 3.752 118.375 114.554 0.113 0.000 2.848 35 T HA 0.568 4.919 4.350 0.002 0.000 0.285 35 T C -0.546 174.246 174.700 0.153 0.000 0.995 35 T CA -0.421 61.754 62.100 0.126 0.000 0.970 35 T CB 1.837 70.754 68.868 0.082 0.000 0.976 35 T HN 0.349 nan 8.240 nan 0.000 0.441 36 V N 4.978 124.986 119.914 0.157 0.000 2.370 36 V HA 0.517 4.638 4.120 0.002 0.000 0.283 36 V C -0.451 175.725 176.094 0.137 0.000 1.023 36 V CA -0.693 61.705 62.300 0.164 0.000 0.857 36 V CB 0.964 32.869 31.823 0.137 0.000 0.985 36 V HN 0.683 nan 8.190 nan 0.000 0.443 37 L N 5.165 126.461 121.223 0.121 0.000 2.365 37 L HA 0.658 4.999 4.340 0.002 0.000 0.273 37 L C -0.002 176.835 176.870 -0.055 0.000 1.000 37 L CA -0.620 54.246 54.840 0.043 0.000 0.819 37 L CB 1.990 44.065 42.059 0.028 0.000 1.284 37 L HN 0.552 nan 8.230 nan 0.000 0.418 38 R N 2.703 123.098 120.500 -0.175 0.000 2.265 38 R HA 0.317 4.658 4.340 0.002 0.000 0.319 38 R C -0.724 175.405 176.300 -0.286 0.000 1.006 38 R CA -0.423 55.394 56.100 -0.472 0.000 0.880 38 R CB 1.242 31.204 30.300 -0.562 0.000 1.077 38 R HN 0.680 nan 8.270 nan 0.000 0.454 39 Q N 3.319 122.949 119.800 -0.285 0.000 2.290 39 Q HA 0.253 4.594 4.340 0.002 0.000 0.259 39 Q C -0.699 175.206 176.000 -0.158 0.000 0.941 39 Q CA -0.462 55.241 55.803 -0.166 0.000 0.912 39 Q CB 1.553 30.221 28.738 -0.116 0.000 1.244 39 Q HN 0.872 nan 8.270 nan 0.000 0.441 40 T N 0.050 114.537 114.554 -0.112 0.000 2.602 40 T HA 0.354 4.705 4.350 0.002 0.000 0.235 40 T C 0.035 174.699 174.700 -0.060 0.000 0.882 40 T CA -0.796 61.250 62.100 -0.090 0.000 1.123 40 T CB 0.201 69.020 68.868 -0.082 0.000 1.662 40 T HN 0.547 nan 8.240 nan 0.000 0.536 41 N N 2.324 120.996 118.700 -0.046 0.000 2.400 41 N HA 0.183 4.924 4.740 0.002 0.000 0.278 41 N C -0.447 175.047 175.510 -0.028 0.000 1.247 41 N CA 0.770 53.800 53.050 -0.033 0.000 0.970 41 N CB 0.052 38.523 38.487 -0.026 0.000 1.312 41 N HN 0.716 nan 8.380 nan 0.000 0.488 42 D N 0.129 120.514 120.400 -0.026 0.000 2.304 42 D HA -0.212 4.429 4.640 0.002 0.000 0.162 42 D C -0.164 176.124 176.300 -0.021 0.000 1.458 42 D CA 1.621 55.609 54.000 -0.020 0.000 1.334 42 D CB -0.432 40.359 40.800 -0.014 0.000 1.250 42 D HN 0.581 nan 8.370 nan 0.000 0.458 43 Q N -0.722 119.062 119.800 -0.027 0.000 2.306 43 Q HA 0.764 5.105 4.340 0.002 0.000 0.269 43 Q C -0.412 175.565 176.000 -0.038 0.000 1.053 43 Q CA -0.711 55.076 55.803 -0.026 0.000 0.879 43 Q CB 2.066 30.791 28.738 -0.021 0.000 1.344 43 Q HN 0.105 nan 8.270 nan 0.000 0.464 44 M N 0.496 120.078 119.600 -0.031 0.000 2.530 44 M HA 0.460 4.941 4.480 0.002 0.000 0.307 44 M C -1.081 175.201 176.300 -0.031 0.000 1.161 44 M CA -0.600 54.675 55.300 -0.041 0.000 0.903 44 M CB 2.568 35.153 32.600 -0.026 0.000 1.711 44 M HN 0.463 nan 8.290 nan 0.000 0.451 45 T N 0.965 115.492 114.554 -0.045 0.000 2.792 45 T HA 0.240 4.591 4.350 0.002 0.000 0.280 45 T C -0.725 173.975 174.700 0.000 0.000 0.990 45 T CA -0.644 61.442 62.100 -0.022 0.000 0.960 45 T CB 1.422 70.265 68.868 -0.041 0.000 0.939 45 T HN 0.618 nan 8.240 nan 0.000 0.439 46 E N 2.978 123.200 120.200 0.037 0.000 2.257 46 E HA 0.217 4.568 4.350 0.002 0.000 0.278 46 E C 0.435 177.093 176.600 0.096 0.000 1.049 46 E CA -0.349 56.092 56.400 0.069 0.000 0.876 46 E CB 0.594 30.347 29.700 0.088 0.000 1.035 46 E HN 0.358 nan 8.360 nan 0.000 0.419 47 V N 4.476 124.451 119.914 0.101 0.000 2.331 47 V HA -0.031 4.090 4.120 0.002 0.000 0.242 47 V C 0.665 176.861 176.094 0.171 0.000 1.034 47 V CA 1.116 63.496 62.300 0.133 0.000 1.027 47 V CB -0.225 31.691 31.823 0.154 0.000 0.667 47 V HN 0.970 nan 8.190 nan 0.000 0.457 48 c N -1.879 116.721 118.600 -0.000 0.000 3.292 48 c HA 0.886 5.457 4.570 0.002 0.000 0.338 48 c C -0.601 173.424 174.090 -0.109 0.000 1.323 48 c CA -0.645 55.430 56.329 -0.424 0.000 1.232 48 c CB 0.856 42.860 42.510 -0.842 0.000 1.517 48 c HN 0.712 nan 8.230 nan 0.000 0.470 49 A N 0.562 123.314 122.820 -0.113 0.000 2.606 49 A HA 0.979 5.300 4.320 0.002 0.000 0.293 49 A C -0.705 176.782 177.584 -0.162 0.000 1.082 49 A CA 0.151 52.233 52.037 0.075 0.000 0.685 49 A CB 1.665 20.703 19.000 0.063 0.000 1.284 49 A HN 2.060 nan 8.150 nan 0.000 0.408 50 T N -0.273 113.972 114.554 -0.515 0.000 2.802 50 T HA 0.674 5.025 4.350 0.002 0.000 0.311 50 T C -1.191 173.106 174.700 -0.673 0.000 1.405 50 T CA -0.052 61.594 62.100 -0.757 0.000 1.016 50 T CB 1.694 69.634 68.868 -1.546 0.000 1.352 50 T HN 0.845 nan 8.240 nan 0.000 0.498 51 T N 2.680 116.866 114.554 -0.613 0.000 2.823 51 T HA 0.678 5.029 4.350 0.002 0.000 0.279 51 T C -1.162 173.173 174.700 -0.608 0.000 0.998 51 T CA -0.219 61.603 62.100 -0.463 0.000 0.994 51 T CB 0.315 69.032 68.868 -0.252 0.000 0.960 51 T HN 0.367 nan 8.240 nan 0.000 0.448 52 F N 1.945 121.712 119.950 -0.305 0.000 2.449 52 F HA 0.350 4.878 4.527 0.002 0.000 0.342 52 F C 1.606 177.285 175.800 -0.201 0.000 1.127 52 F CA -0.836 57.000 58.000 -0.273 0.000 0.975 52 F CB 1.898 40.594 39.000 -0.505 0.000 1.146 52 F HN 0.666 nan 8.300 nan 0.000 0.444 53 T N -1.684 112.948 114.554 0.130 0.000 3.010 53 T HA 0.216 4.567 4.350 0.002 0.000 0.257 53 T C -0.056 174.772 174.700 0.213 0.000 1.020 53 T CA -0.095 62.076 62.100 0.119 0.000 0.938 53 T CB -0.192 68.703 68.868 0.044 0.000 1.049 53 T HN 0.655 nan 8.240 nan 0.000 0.522 54 E N 0.245 120.627 120.200 0.304 0.000 2.392 54 E HA 0.601 4.952 4.350 0.002 0.000 0.279 54 E C -1.625 175.172 176.600 0.327 0.000 0.964 54 E CA -1.272 55.294 56.400 0.277 0.000 0.777 54 E CB 1.310 31.107 29.700 0.162 0.000 1.249 54 E HN -0.170 nan 8.360 nan 0.000 0.449 55 K N 0.681 121.180 120.400 0.166 0.000 2.187 55 K HA 0.196 4.517 4.320 0.002 0.000 0.247 55 K C -0.167 176.454 176.600 0.036 0.000 1.019 55 K CA 0.411 56.696 56.287 -0.004 0.000 0.893 55 K CB -0.020 32.399 32.500 -0.135 0.000 1.025 55 K HN 0.748 nan 8.250 nan 0.000 0.500 56 N N -0.893 117.796 118.700 -0.019 0.000 2.735 56 N HA -0.191 4.550 4.740 0.002 0.000 0.248 56 N C -1.262 174.292 175.510 0.074 0.000 1.083 56 N CA 0.598 53.656 53.050 0.014 0.000 0.703 56 N CB -0.870 37.621 38.487 0.006 0.000 1.005 56 N HN 0.444 nan 8.380 nan 0.000 0.550 57 T N 0.023 114.659 114.554 0.137 0.000 2.893 57 T HA 0.479 4.830 4.350 0.002 0.000 0.291 57 T C 0.082 174.958 174.700 0.293 0.000 1.028 57 T CA -0.535 61.687 62.100 0.202 0.000 0.995 57 T CB 2.657 71.677 68.868 0.253 0.000 1.051 57 T HN -0.097 nan 8.240 nan 0.000 0.470 58 V N 2.559 122.620 119.914 0.244 0.000 2.432 58 V HA 0.680 4.801 4.120 0.002 0.000 0.275 58 V C 0.874 177.133 176.094 0.274 0.000 1.043 58 V CA -0.226 62.242 62.300 0.281 0.000 0.925 58 V CB 1.211 33.136 31.823 0.170 0.000 0.985 58 V HN 1.050 nan 8.190 nan 0.000 0.466 59 G N 2.066 111.086 108.800 0.367 0.000 2.753 59 G HA2 0.601 4.562 3.960 0.002 0.000 0.285 59 G HA3 0.601 4.562 3.960 0.002 0.000 0.285 59 G C -0.356 174.602 174.900 0.096 0.000 1.344 59 G CA -0.847 44.193 45.100 -0.100 0.000 1.050 59 G HN 0.657 nan 8.290 nan 0.000 0.532 60 F N -1.678 118.201 119.950 -0.118 0.000 3.093 60 F HA -0.186 4.342 4.527 0.002 0.000 0.287 60 F C 1.792 177.630 175.800 0.063 0.000 0.882 60 F CA 0.067 58.084 58.000 0.029 0.000 1.063 60 F CB -1.749 37.244 39.000 -0.012 0.000 1.097 60 F HN 0.211 nan 8.300 nan 0.000 0.604 61 L N 0.382 121.669 121.223 0.107 0.000 2.191 61 L HA -0.196 4.145 4.340 0.002 0.000 0.212 61 L C 2.075 178.953 176.870 0.012 0.000 1.103 61 L CA 1.851 56.724 54.840 0.055 0.000 0.769 61 L CB -0.420 41.642 42.059 0.004 0.000 0.908 61 L HN 0.323 nan 8.230 nan 0.000 0.438 62 D N -2.058 118.333 120.400 -0.016 0.000 2.325 62 D HA -0.072 4.570 4.640 0.002 0.000 0.225 62 D C -0.175 175.917 176.300 -0.347 0.000 1.096 62 D CA 0.004 53.898 54.000 -0.177 0.000 0.844 62 D CB -0.218 40.430 40.800 -0.254 0.000 0.925 62 D HN 0.186 nan 8.370 nan 0.000 0.513 63 Y N 0.017 120.222 120.300 -0.160 0.000 2.328 63 Y HA 0.335 4.885 4.550 0.002 0.000 0.333 63 Y C -1.611 174.022 175.900 -0.445 0.000 0.958 63 Y CA -2.262 55.592 58.100 -0.410 0.000 1.167 63 Y CB 2.318 40.528 38.460 -0.417 0.000 1.151 63 Y HN -0.236 nan 8.280 nan 0.000 0.470 64 P HA -0.136 nan 4.420 nan 0.000 0.221 64 P C 0.537 177.761 177.300 -0.126 0.000 1.150 64 P CA 1.268 64.260 63.100 -0.180 0.000 0.800 64 P CB 0.061 31.718 31.700 -0.071 0.000 0.787 65 F N -3.596 116.413 119.950 0.098 0.000 2.641 65 F HA 0.432 4.959 4.527 0.001 0.000 0.302 65 F C 0.055 175.831 175.800 -0.039 0.000 1.098 65 F CA -1.425 56.597 58.000 0.036 0.000 1.318 65 F CB -1.163 37.862 39.000 0.041 0.000 1.035 65 F HN -0.206 nan 8.300 nan 0.000 0.551 66 c N -0.195 118.343 118.600 -0.103 0.000 2.888 66 c HA 0.798 5.369 4.570 0.002 0.000 0.308 66 c C -0.222 173.735 174.090 -0.223 0.000 1.213 66 c CA -0.626 55.539 56.329 -0.273 0.000 1.461 66 c CB 1.319 43.454 42.510 -0.625 0.000 1.934 66 c HN 0.481 nan 8.230 nan 0.000 0.474 67 S N 0.088 115.620 115.700 -0.281 0.000 2.625 67 S HA 0.953 5.424 4.470 0.002 0.000 0.271 67 S C -0.825 173.849 174.600 0.124 0.000 1.161 67 S CA 0.360 58.583 58.200 0.037 0.000 0.820 67 S CB 1.933 65.165 63.200 0.053 0.000 1.137 67 S HN 1.775 nan 8.310 nan 0.000 0.470 68 G N 0.654 109.697 108.800 0.405 0.000 2.355 68 G HA2 0.505 4.466 3.960 0.002 0.000 0.296 68 G HA3 0.505 4.466 3.960 0.002 0.000 0.296 68 G C -0.945 174.221 174.900 0.444 0.000 1.507 68 G CA 0.179 45.534 45.100 0.425 0.000 0.823 68 G HN 1.190 nan 8.290 nan 0.000 0.569 69 T N -2.058 112.590 114.554 0.158 0.000 2.901 69 T HA 0.829 5.180 4.350 0.002 0.000 0.293 69 T C -1.326 173.142 174.700 -0.387 0.000 1.084 69 T CA -0.858 61.224 62.100 -0.029 0.000 1.008 69 T CB 2.397 71.267 68.868 0.003 0.000 1.170 69 T HN 1.612 nan 8.240 nan 0.000 0.509 70 F N 1.238 120.772 119.950 -0.693 0.000 2.578 70 F HA 0.779 5.307 4.527 0.002 0.000 0.311 70 F C -1.236 174.402 175.800 -0.270 0.000 1.094 70 F CA -0.878 56.719 58.000 -0.673 0.000 0.923 70 F CB 2.013 40.279 39.000 -1.223 0.000 1.230 70 F HN 0.804 nan 8.300 nan 0.000 0.450 71 N N 2.669 120.723 118.700 -1.076 0.000 2.610 71 N HA 0.135 4.876 4.740 0.002 0.000 0.264 71 N C -1.774 173.141 175.510 -0.991 0.000 1.348 71 N CA -0.598 51.894 53.050 -0.929 0.000 0.819 71 N CB 2.458 40.697 38.487 -0.413 0.000 1.521 71 N HN 0.868 nan 8.380 nan 0.000 0.497 72 E N 0.385 120.221 120.200 -0.608 0.000 2.694 72 E HA -0.052 4.299 4.350 0.002 0.000 0.250 72 E C 0.240 176.665 176.600 -0.293 0.000 0.963 72 E CA 1.388 57.608 56.400 -0.300 0.000 0.949 72 E CB 0.090 29.696 29.700 -0.156 0.000 0.911 72 E HN 0.740 nan 8.360 nan 0.000 0.500 73 S N 2.459 117.920 115.700 -0.399 0.000 2.929 73 S HA -0.320 4.151 4.470 0.002 0.000 0.271 73 S C 0.034 174.364 174.600 -0.450 0.000 1.295 73 S CA 1.402 59.047 58.200 -0.925 0.000 1.277 73 S CB -1.186 61.679 63.200 -0.557 0.000 1.557 73 S HN 0.746 nan 8.310 nan 0.000 0.666 74 R N -0.256 120.192 120.500 -0.086 0.000 2.535 74 R HA 0.684 5.025 4.340 0.002 0.000 0.274 74 R C -1.735 174.647 176.300 0.137 0.000 1.090 74 R CA -0.408 55.717 56.100 0.041 0.000 0.930 74 R CB 2.097 32.362 30.300 -0.058 0.000 1.223 74 R HN 0.294 nan 8.270 nan 0.000 0.441 75 V N 4.187 124.207 119.914 0.177 0.000 2.448 75 V HA 0.408 4.529 4.120 0.002 0.000 0.295 75 V C -0.655 175.452 176.094 0.021 0.000 1.025 75 V CA -0.981 61.383 62.300 0.107 0.000 0.859 75 V CB 1.836 33.760 31.823 0.168 0.000 0.988 75 V HN 0.712 nan 8.190 nan 0.000 0.431 76 N N 5.551 124.234 118.700 -0.028 0.000 2.439 76 N HA 0.489 5.230 4.740 0.002 0.000 0.249 76 N C -0.742 174.723 175.510 -0.075 0.000 1.003 76 N CA -0.181 52.835 53.050 -0.057 0.000 0.942 76 N CB 1.692 40.154 38.487 -0.042 0.000 1.115 76 N HN 0.524 nan 8.380 nan 0.000 0.505 77 L N 1.218 122.290 121.223 -0.253 0.000 2.360 77 L HA 0.541 4.882 4.340 0.002 0.000 0.271 77 L C 0.468 177.107 176.870 -0.384 0.000 1.057 77 L CA -0.391 54.234 54.840 -0.358 0.000 0.803 77 L CB 1.437 43.105 42.059 -0.650 0.000 1.207 77 L HN 0.255 nan 8.230 nan 0.000 0.445 78 T N 2.873 117.250 114.554 -0.294 0.000 2.991 78 T HA 0.582 4.933 4.350 0.002 0.000 0.303 78 T C -0.568 174.020 174.700 -0.186 0.000 1.015 78 T CA -0.316 61.674 62.100 -0.182 0.000 1.007 78 T CB 1.287 70.105 68.868 -0.083 0.000 1.034 78 T HN 0.259 nan 8.240 nan 0.000 0.446 79 I N 4.020 124.526 120.570 -0.106 0.000 2.406 79 I HA 0.478 4.649 4.170 0.002 0.000 0.290 79 I C 0.180 176.289 176.117 -0.013 0.000 0.999 79 I CA -0.816 60.441 61.300 -0.071 0.000 1.124 79 I CB 1.809 39.746 38.000 -0.104 0.000 1.289 79 I HN 0.632 nan 8.210 nan 0.000 0.441 80 Q N 3.729 123.558 119.800 0.048 0.000 2.633 80 Q HA 0.710 5.051 4.340 0.002 0.000 0.292 80 Q C 0.567 176.623 176.000 0.093 0.000 1.089 80 Q CA -0.594 55.247 55.803 0.065 0.000 0.811 80 Q CB 1.803 30.583 28.738 0.070 0.000 1.472 80 Q HN 0.793 nan 8.270 nan 0.000 0.464 81 G N -0.081 108.765 108.800 0.078 0.000 2.155 81 G HA2 -0.258 3.703 3.960 0.002 0.000 0.257 81 G HA3 -0.258 3.703 3.960 0.002 0.000 0.257 81 G C -0.144 174.772 174.900 0.026 0.000 0.983 81 G CA 0.417 45.557 45.100 0.067 0.000 0.676 81 G HN 0.422 nan 8.290 nan 0.000 0.528 82 L N -0.090 121.142 121.223 0.015 0.000 2.456 82 L HA 0.448 4.789 4.340 0.002 0.000 0.272 82 L C 1.299 178.176 176.870 0.012 0.000 1.189 82 L CA -0.042 54.795 54.840 -0.004 0.000 0.846 82 L CB 0.457 42.500 42.059 -0.028 0.000 1.111 82 L HN 0.237 nan 8.230 nan 0.000 0.475 83 R N 1.322 121.828 120.500 0.010 0.000 2.902 83 R HA 0.514 4.855 4.340 0.002 0.000 0.258 83 R C 0.833 177.146 176.300 0.022 0.000 1.071 83 R CA -0.352 55.758 56.100 0.018 0.000 1.024 83 R CB 1.214 31.520 30.300 0.011 0.000 1.184 83 R HN 0.707 nan 8.270 nan 0.000 0.492 84 A N 0.890 123.726 122.820 0.027 0.000 1.917 84 A HA -0.174 4.147 4.320 0.002 0.000 0.219 84 A C 1.945 179.546 177.584 0.028 0.000 1.182 84 A CA 2.288 54.344 52.037 0.032 0.000 0.633 84 A CB -0.957 18.062 19.000 0.032 0.000 0.819 84 A HN 0.556 nan 8.150 nan 0.000 0.448 85 V N -2.229 117.697 119.914 0.020 0.000 2.867 85 V HA -0.151 3.970 4.120 0.002 0.000 0.260 85 V C 1.172 177.276 176.094 0.017 0.000 1.099 85 V CA 2.114 64.422 62.300 0.014 0.000 1.122 85 V CB -0.818 31.008 31.823 0.006 0.000 0.708 85 V HN 0.419 nan 8.190 nan 0.000 0.490 86 D N 0.277 120.695 120.400 0.030 0.000 2.363 86 D HA 0.040 4.681 4.640 0.002 0.000 0.226 86 D C 0.936 177.303 176.300 0.111 0.000 1.020 86 D CA 0.553 54.596 54.000 0.071 0.000 0.892 86 D CB -0.194 40.646 40.800 0.068 0.000 0.900 86 D HN 0.469 nan 8.370 nan 0.000 0.531 87 T N 0.805 115.386 114.554 0.045 0.000 2.933 87 T HA 0.394 4.745 4.350 0.002 0.000 0.306 87 T C 0.691 175.386 174.700 -0.007 0.000 1.045 87 T CA 0.558 62.658 62.100 -0.001 0.000 1.143 87 T CB 0.984 69.841 68.868 -0.018 0.000 1.003 87 T HN 0.294 nan 8.240 nan 0.000 0.540 88 G N 1.594 110.385 108.800 -0.016 0.000 2.317 88 G HA2 0.388 4.349 3.960 0.002 0.000 0.293 88 G HA3 0.388 4.349 3.960 0.002 0.000 0.293 88 G C -2.084 172.784 174.900 -0.053 0.000 1.287 88 G CA -1.047 44.004 45.100 -0.081 0.000 0.850 88 G HN 0.719 nan 8.290 nan 0.000 0.515 89 L N 0.578 121.693 121.223 -0.181 0.000 2.264 89 L HA 0.768 5.109 4.340 0.002 0.000 0.289 89 L C -1.369 175.347 176.870 -0.255 0.000 1.044 89 L CA -0.845 53.915 54.840 -0.133 0.000 0.807 89 L CB 0.426 42.409 42.059 -0.127 0.000 1.192 89 L HN 0.447 nan 8.230 nan 0.000 0.425 90 Y N 5.770 126.005 120.300 -0.109 0.000 2.334 90 Y HA 0.463 5.014 4.550 0.002 0.000 0.336 90 Y C -0.446 175.457 175.900 0.005 0.000 0.960 90 Y CA -1.010 57.067 58.100 -0.038 0.000 1.164 90 Y CB 1.191 39.646 38.460 -0.009 0.000 1.155 90 Y HN 0.286 nan 8.280 nan 0.000 0.478 91 L N 3.336 124.626 121.223 0.111 0.000 2.326 91 L HA 0.303 4.644 4.340 0.002 0.000 0.278 91 L C 0.226 177.201 176.870 0.176 0.000 1.092 91 L CA -0.485 54.423 54.840 0.113 0.000 0.810 91 L CB 1.057 43.149 42.059 0.055 0.000 1.153 91 L HN 0.736 nan 8.230 nan 0.000 0.439 92 c N 5.017 123.731 118.600 0.190 0.000 2.295 92 c HA 0.488 5.059 4.570 0.002 0.000 0.331 92 c C 0.227 174.399 174.090 0.137 0.000 1.280 92 c CA -0.718 55.731 56.329 0.201 0.000 1.746 92 c CB 0.490 43.151 42.510 0.252 0.000 2.328 92 c HN 0.894 nan 8.230 nan 0.000 0.521 93 K N 4.858 125.327 120.400 0.116 0.000 2.292 93 K HA 0.764 5.085 4.320 0.002 0.000 0.257 93 K C -1.555 175.075 176.600 0.050 0.000 0.940 93 K CA -0.492 55.840 56.287 0.075 0.000 0.811 93 K CB 1.637 34.176 32.500 0.064 0.000 1.120 93 K HN 0.618 nan 8.250 nan 0.000 0.428 94 V N 3.679 123.598 119.914 0.009 0.000 2.531 94 V HA 0.318 4.439 4.120 0.002 0.000 0.301 94 V C -0.978 175.042 176.094 -0.123 0.000 1.034 94 V CA -0.835 61.424 62.300 -0.068 0.000 0.865 94 V CB 1.713 33.463 31.823 -0.121 0.000 0.995 94 V HN 0.824 nan 8.190 nan 0.000 0.424 95 E N 3.521 123.634 120.200 -0.146 0.000 2.158 95 E HA 0.467 4.818 4.350 0.002 0.000 0.271 95 E C -1.110 175.355 176.600 -0.224 0.000 0.911 95 E CA -0.901 55.379 56.400 -0.199 0.000 0.767 95 E CB 2.565 32.223 29.700 -0.070 0.000 1.120 95 E HN 0.476 nan 8.360 nan 0.000 0.405 96 L N 4.464 125.522 121.223 -0.275 0.000 2.268 96 L HA 0.227 4.568 4.340 0.002 0.000 0.289 96 L C 0.352 177.191 176.870 -0.053 0.000 1.064 96 L CA 0.549 55.295 54.840 -0.157 0.000 0.824 96 L CB 0.301 42.324 42.059 -0.060 0.000 1.202 96 L HN 0.771 nan 8.230 nan 0.000 0.433 97 M N 4.298 123.931 119.600 0.056 0.000 2.447 97 M HA 0.085 4.566 4.480 0.002 0.000 0.264 97 M C -0.655 175.793 176.300 0.248 0.000 1.095 97 M CA 0.822 56.235 55.300 0.187 0.000 1.125 97 M CB 0.146 32.821 32.600 0.124 0.000 1.389 97 M HN 0.550 nan 8.290 nan 0.000 0.459 98 Y N 0.155 120.484 120.300 0.048 0.000 2.565 98 Y HA 0.370 4.921 4.550 0.002 0.000 0.330 98 Y C -2.969 172.976 175.900 0.075 0.000 1.150 98 Y CA -2.323 55.805 58.100 0.048 0.000 1.055 98 Y CB 1.652 40.136 38.460 0.039 0.000 1.337 98 Y HN -0.227 nan 8.280 nan 0.000 0.457 99 P HA 0.361 nan 4.420 nan 0.000 0.278 99 P C -2.854 174.205 177.300 -0.401 0.000 1.266 99 P CA -1.794 60.654 63.100 -1.088 0.000 0.807 99 P CB 0.980 32.078 31.700 -1.003 0.000 1.094 100 P HA 0.188 nan 4.420 nan 0.000 0.269 100 P C -1.952 175.247 177.300 -0.168 0.000 1.215 100 P CA -0.663 62.339 63.100 -0.163 0.000 0.780 100 P CB -1.103 30.535 31.700 -0.103 0.000 0.898 101 P HA 0.163 nan 4.420 nan 0.000 0.282 101 P C -1.083 175.872 177.300 -0.575 0.000 1.259 101 P CA -0.457 62.418 63.100 -0.375 0.000 0.826 101 P CB 0.550 31.962 31.700 -0.480 0.000 1.064 102 Y N 1.703 121.686 120.300 -0.528 0.000 2.511 102 Y HA 0.294 4.845 4.550 0.002 0.000 0.332 102 Y C -0.829 174.732 175.900 -0.565 0.000 1.177 102 Y CA 0.695 58.568 58.100 -0.378 0.000 1.422 102 Y CB 0.072 38.413 38.460 -0.198 0.000 1.271 102 Y HN 0.218 nan 8.280 nan 0.000 0.550 103 F N 3.797 123.395 119.950 -0.587 0.000 2.631 103 F HA 0.617 5.145 4.527 0.002 0.000 0.308 103 F C -1.227 174.211 175.800 -0.602 0.000 1.097 103 F CA -1.246 56.502 58.000 -0.421 0.000 0.952 103 F CB 1.998 40.897 39.000 -0.169 0.000 1.307 103 F HN 0.124 nan 8.300 nan 0.000 0.450 104 V N 1.234 121.072 119.914 -0.126 0.000 2.760 104 V HA 0.936 5.057 4.120 0.002 0.000 0.309 104 V C -0.341 175.739 176.094 -0.023 0.000 1.077 104 V CA -0.625 61.599 62.300 -0.127 0.000 0.910 104 V CB 1.833 33.615 31.823 -0.068 0.000 1.008 104 V HN 0.960 nan 8.190 nan 0.000 0.424 105 G N 2.757 111.545 108.800 -0.020 0.000 2.695 105 G HA2 0.808 4.769 3.960 0.002 0.000 0.290 105 G HA3 0.808 4.769 3.960 0.002 0.000 0.290 105 G C -1.587 173.329 174.900 0.027 0.000 1.410 105 G CA -0.681 44.424 45.100 0.008 0.000 0.844 105 G HN 0.709 nan 8.290 nan 0.000 0.478 106 M N 0.602 120.226 119.600 0.039 0.000 2.421 106 M HA 0.612 5.093 4.480 0.002 0.000 0.287 106 M C 0.166 176.500 176.300 0.058 0.000 1.183 106 M CA -0.499 54.833 55.300 0.053 0.000 0.916 106 M CB 1.919 34.546 32.600 0.046 0.000 1.701 106 M HN 0.881 nan 8.290 nan 0.000 0.470 107 G N 1.589 110.435 108.800 0.077 0.000 2.588 107 G HA2 0.234 4.195 3.960 0.002 0.000 0.281 107 G HA3 0.234 4.195 3.960 0.002 0.000 0.281 107 G C -0.189 174.742 174.900 0.052 0.000 1.236 107 G CA -0.652 44.491 45.100 0.072 0.000 0.969 107 G HN 0.946 nan 8.290 nan 0.000 0.504 108 N N -0.329 118.394 118.700 0.039 0.000 2.383 108 N HA 0.353 5.094 4.740 0.002 0.000 0.192 108 N C 0.702 176.220 175.510 0.013 0.000 1.141 108 N CA 0.666 53.730 53.050 0.022 0.000 0.851 108 N CB 0.360 38.856 38.487 0.015 0.000 0.976 108 N HN 0.978 nan 8.380 nan 0.000 0.465 109 G N -0.385 108.430 108.800 0.025 0.000 2.712 109 G HA2 -0.166 3.795 3.960 0.002 0.000 0.686 109 G HA3 -0.166 3.795 3.960 0.002 0.000 0.686 109 G C -0.753 174.126 174.900 -0.035 0.000 1.181 109 G CA -0.994 44.111 45.100 0.008 0.000 0.762 109 G HN -0.003 nan 8.290 nan 0.000 0.641 110 T N 1.719 116.217 114.554 -0.093 0.000 2.779 110 T HA 0.529 4.881 4.350 0.002 0.000 0.280 110 T C 0.248 174.844 174.700 -0.174 0.000 0.987 110 T CA -0.252 61.709 62.100 -0.231 0.000 0.966 110 T CB 1.619 70.086 68.868 -0.668 0.000 0.933 110 T HN 0.773 nan 8.240 nan 0.000 0.442 111 Q N 3.747 123.459 119.800 -0.147 0.000 2.314 111 Q HA 0.400 4.741 4.340 0.002 0.000 0.257 111 Q C -0.995 174.831 176.000 -0.291 0.000 0.975 111 Q CA -0.010 55.670 55.803 -0.206 0.000 0.933 111 Q CB 0.066 28.700 28.738 -0.173 0.000 1.195 111 Q HN 0.614 nan 8.270 nan 0.000 0.426 112 I N 5.435 125.825 120.570 -0.300 0.000 2.330 112 I HA 0.232 4.403 4.170 0.002 0.000 0.289 112 I C -0.827 175.089 176.117 -0.334 0.000 1.001 112 I CA -0.945 60.199 61.300 -0.260 0.000 1.193 112 I CB 0.640 38.466 38.000 -0.290 0.000 1.345 112 I HN 0.616 nan 8.210 nan 0.000 0.461 113 Y N 5.462 125.747 120.300 -0.026 0.000 2.328 113 Y HA 0.463 5.014 4.550 0.002 0.000 0.337 113 Y C 0.043 175.936 175.900 -0.011 0.000 1.008 113 Y CA -0.741 57.354 58.100 -0.008 0.000 1.129 113 Y CB 1.529 39.981 38.460 -0.012 0.000 1.185 113 Y HN 0.183 nan 8.280 nan 0.000 0.476 114 V N 5.884 125.862 119.914 0.107 0.000 2.448 114 V HA 0.449 4.570 4.120 0.002 0.000 0.295 114 V C -0.310 175.826 176.094 0.069 0.000 1.025 114 V CA -0.869 61.470 62.300 0.066 0.000 0.859 114 V CB 1.598 33.439 31.823 0.030 0.000 0.988 114 V HN 0.611 nan 8.190 nan 0.000 0.431 115 I N 3.720 124.324 120.570 0.056 0.000 2.493 115 I HA 0.351 4.522 4.170 0.002 0.000 0.279 115 I C -0.920 175.217 176.117 0.034 0.000 1.045 115 I CA -0.321 61.005 61.300 0.043 0.000 1.106 115 I CB 1.745 39.766 38.000 0.035 0.000 1.216 115 I HN 0.514 nan 8.210 nan 0.000 0.459 116 D N 7.902 128.324 120.400 0.036 0.000 2.468 116 D HA 0.309 4.950 4.640 0.002 0.000 0.218 116 D C -1.654 174.668 176.300 0.037 0.000 1.155 116 D CA -0.889 53.136 54.000 0.042 0.000 0.924 116 D CB 0.710 41.540 40.800 0.051 0.000 1.029 116 D HN 0.259 nan 8.370 nan 0.000 0.515 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.114 63.100 0.023 0.000 0.800 117 P CB 0.000 31.707 31.700 0.011 0.000 0.726