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 1sd6_1_B DATA FIRST_RESID 5 DATA SEQUENCE TYEISSAEWE VMNIIWMKKY ASANNIIEEI QMQKDWSPKT IRTLITRLYK DATA SEQUENCE KGFIDRKKDN KIFQYYSLVE ESDIKYKTSK NFINKVYKGG FNSLVLNFVE DATA SEQUENCE KEELSQDEIE ELRNILNK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.640 174.700 -0.099 0.000 1.109 5 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 5 T CB 0.000 68.873 68.868 0.008 0.000 0.612 6 Y N 1.175 121.576 120.300 0.167 0.000 2.453 6 Y HA 0.577 5.128 4.550 0.001 0.000 0.326 6 Y C 0.750 176.740 175.900 0.149 0.000 1.186 6 Y CA -0.859 57.346 58.100 0.176 0.000 1.200 6 Y CB 1.083 39.717 38.460 0.289 0.000 1.247 6 Y HN 0.430 nan 8.280 nan 0.000 0.482 7 E N 3.052 123.429 120.200 0.294 0.000 2.035 7 E HA 0.274 4.624 4.350 0.001 0.000 0.271 7 E C -0.875 175.779 176.600 0.090 0.000 0.953 7 E CA -0.326 56.182 56.400 0.180 0.000 0.777 7 E CB 0.505 30.295 29.700 0.151 0.000 1.104 7 E HN 0.562 nan 8.360 nan 0.000 0.408 8 I N 3.166 123.720 120.570 -0.027 0.000 2.517 8 I HA -0.058 4.112 4.170 0.001 0.000 0.285 8 I C 1.338 177.404 176.117 -0.086 0.000 1.106 8 I CA 0.086 61.213 61.300 -0.288 0.000 1.402 8 I CB 0.552 38.001 38.000 -0.920 0.000 1.399 8 I HN 0.376 nan 8.210 nan 0.000 0.535 9 S N 3.968 119.608 115.700 -0.101 0.000 2.596 9 S HA -0.008 4.462 4.470 0.001 0.000 0.260 9 S C 1.336 176.007 174.600 0.119 0.000 1.336 9 S CA 0.028 58.237 58.200 0.016 0.000 0.993 9 S CB 1.421 64.592 63.200 -0.048 0.000 0.923 9 S HN 0.692 nan 8.310 nan 0.000 0.567 10 S N 1.138 116.958 115.700 0.201 0.000 2.383 10 S HA -0.053 4.418 4.470 0.001 0.000 0.227 10 S C 2.060 176.810 174.600 0.250 0.000 1.026 10 S CA 1.165 59.547 58.200 0.302 0.000 0.981 10 S CB -1.225 62.099 63.200 0.207 0.000 0.818 10 S HN 1.011 nan 8.310 nan 0.000 0.472 11 A N 0.947 123.836 122.820 0.114 0.000 1.969 11 A HA -0.034 4.287 4.320 0.001 0.000 0.218 11 A C 1.935 179.542 177.584 0.037 0.000 1.169 11 A CA 1.472 53.562 52.037 0.089 0.000 0.635 11 A CB -0.525 18.288 19.000 -0.310 0.000 0.810 11 A HN 0.732 nan 8.150 nan 0.000 0.445 12 E N -1.578 118.562 120.200 -0.099 0.000 2.158 12 E HA -0.176 4.174 4.350 0.001 0.000 0.191 12 E C 1.675 178.101 176.600 -0.291 0.000 0.982 12 E CA 0.772 57.022 56.400 -0.249 0.000 0.823 12 E CB -0.212 29.248 29.700 -0.399 0.000 0.766 12 E HN 0.853 nan 8.360 nan 0.000 0.468 13 W N 1.678 122.946 121.300 -0.055 0.000 2.363 13 W HA -0.179 4.481 4.660 0.000 0.000 0.296 13 W C 2.377 178.904 176.519 0.014 0.000 1.212 13 W CA 0.983 58.317 57.345 -0.018 0.000 1.260 13 W CB 0.015 29.493 29.460 0.030 0.000 1.131 13 W HN 0.090 nan 8.180 nan 0.000 0.530 14 E N 0.182 120.541 120.200 0.266 0.000 2.049 14 E HA -0.222 4.128 4.350 0.001 0.000 0.198 14 E C 1.959 178.625 176.600 0.109 0.000 1.007 14 E CA 2.093 58.618 56.400 0.208 0.000 0.809 14 E CB -0.581 29.289 29.700 0.284 0.000 0.749 14 E HN 0.038 nan 8.360 nan 0.000 0.450 15 V N 0.339 120.276 119.914 0.039 0.000 2.358 15 V HA -0.249 3.872 4.120 0.001 0.000 0.246 15 V C 2.358 178.349 176.094 -0.172 0.000 1.047 15 V CA 1.623 63.889 62.300 -0.056 0.000 1.035 15 V CB -0.458 31.305 31.823 -0.100 0.000 0.658 15 V HN 0.337 nan 8.190 nan 0.000 0.452 16 M N 0.320 119.740 119.600 -0.301 0.000 2.065 16 M HA -0.163 4.317 4.480 0.001 0.000 0.259 16 M C 2.181 178.231 176.300 -0.416 0.000 1.069 16 M CA 1.689 56.599 55.300 -0.651 0.000 1.110 16 M CB -1.590 30.409 32.600 -1.002 0.000 1.328 16 M HN 0.396 nan 8.290 nan 0.000 0.405 17 N N 0.716 119.468 118.700 0.087 0.000 2.137 17 N HA -0.130 4.610 4.740 0.001 0.000 0.190 17 N C 1.803 177.436 175.510 0.204 0.000 1.017 17 N CA 1.316 54.585 53.050 0.365 0.000 0.859 17 N CB -0.445 38.239 38.487 0.328 0.000 1.002 17 N HN 0.431 nan 8.380 nan 0.000 0.428 18 I N 0.837 121.453 120.570 0.076 0.000 2.252 18 I HA -0.201 3.970 4.170 0.001 0.000 0.245 18 I C 2.034 178.177 176.117 0.044 0.000 1.102 18 I CA 0.870 62.203 61.300 0.055 0.000 1.385 18 I CB -0.151 37.859 38.000 0.018 0.000 1.064 18 I HN 0.042 nan 8.210 nan 0.000 0.414 19 I N -0.521 120.021 120.570 -0.046 0.000 2.315 19 I HA -0.272 3.898 4.170 0.001 0.000 0.248 19 I C 2.260 178.400 176.117 0.039 0.000 1.117 19 I CA 1.119 62.380 61.300 -0.064 0.000 1.404 19 I CB -0.398 37.473 38.000 -0.214 0.000 1.071 19 I HN 0.391 nan 8.210 nan 0.000 0.419 20 W N 0.722 122.048 121.300 0.044 0.000 2.425 20 W HA -0.138 4.523 4.660 0.001 0.000 0.277 20 W C 2.428 178.971 176.519 0.040 0.000 1.231 20 W CA 0.876 58.248 57.345 0.044 0.000 1.248 20 W CB -0.544 28.954 29.460 0.064 0.000 1.117 20 W HN 0.220 nan 8.180 nan 0.000 0.568 21 M N 0.918 120.678 119.600 0.267 0.000 2.085 21 M HA -0.192 4.288 4.480 0.001 0.000 0.258 21 M C 2.044 178.425 176.300 0.135 0.000 1.089 21 M CA 1.752 57.153 55.300 0.168 0.000 1.123 21 M CB -0.591 32.089 32.600 0.134 0.000 1.284 21 M HN -0.250 nan 8.290 nan 0.000 0.421 22 K N 0.184 120.655 120.400 0.118 0.000 2.113 22 K HA -0.235 4.086 4.320 0.001 0.000 0.208 22 K C 1.350 178.027 176.600 0.129 0.000 1.047 22 K CA 1.982 58.337 56.287 0.115 0.000 0.928 22 K CB -0.051 32.515 32.500 0.109 0.000 0.716 22 K HN 0.444 nan 8.250 nan 0.000 0.446 23 K N -2.739 117.723 120.400 0.105 0.000 4.099 23 K HA -0.212 4.109 4.320 0.001 0.000 0.439 23 K C -0.858 175.655 176.600 -0.146 0.000 0.387 23 K CA 1.537 57.837 56.287 0.021 0.000 1.916 23 K CB -0.741 31.799 32.500 0.066 0.000 0.702 23 K HN 0.117 nan 8.250 nan 0.000 0.499 24 Y N -0.539 119.849 120.300 0.147 0.000 2.425 24 Y HA 0.717 5.268 4.550 0.001 0.000 0.344 24 Y C -0.480 175.507 175.900 0.145 0.000 0.969 24 Y CA -0.112 58.088 58.100 0.167 0.000 1.052 24 Y CB 2.708 41.233 38.460 0.108 0.000 1.215 24 Y HN 0.240 nan 8.280 nan 0.000 0.451 25 A N 1.608 124.612 122.820 0.308 0.000 2.565 25 A HA 0.550 4.870 4.320 0.001 0.000 0.298 25 A C -0.998 176.752 177.584 0.277 0.000 1.062 25 A CA -0.686 51.490 52.037 0.232 0.000 0.723 25 A CB 1.315 20.407 19.000 0.155 0.000 1.282 25 A HN 0.551 nan 8.150 nan 0.000 0.400 26 S N 0.837 116.673 115.700 0.226 0.000 2.603 26 S HA 0.498 4.969 4.470 0.001 0.000 0.268 26 S C 1.702 176.428 174.600 0.210 0.000 1.317 26 S CA 0.359 58.714 58.200 0.258 0.000 1.012 26 S CB 0.955 64.253 63.200 0.163 0.000 0.926 26 S HN 2.055 nan 8.310 nan 0.000 0.539 27 A N 3.799 126.758 122.820 0.232 0.000 1.927 27 A HA -0.188 4.133 4.320 0.001 0.000 0.220 27 A C 2.046 179.658 177.584 0.047 0.000 1.185 27 A CA 2.056 54.135 52.037 0.070 0.000 0.639 27 A CB -1.031 18.018 19.000 0.082 0.000 0.820 27 A HN 0.922 nan 8.150 nan 0.000 0.451 28 N N 0.081 118.821 118.700 0.067 0.000 2.188 28 N HA -0.152 4.588 4.740 0.001 0.000 0.184 28 N C 1.333 176.869 175.510 0.044 0.000 1.018 28 N CA 1.639 54.717 53.050 0.047 0.000 0.858 28 N CB -0.434 38.080 38.487 0.044 0.000 0.989 28 N HN 0.608 nan 8.380 nan 0.000 0.426 29 N N 1.346 120.083 118.700 0.061 0.000 2.166 29 N HA -0.045 4.696 4.740 0.001 0.000 0.186 29 N C 1.844 177.378 175.510 0.041 0.000 1.019 29 N CA 0.805 53.889 53.050 0.056 0.000 0.856 29 N CB -0.227 38.308 38.487 0.079 0.000 0.993 29 N HN 0.332 nan 8.380 nan 0.000 0.426 30 I N 0.264 120.855 120.570 0.035 0.000 2.333 30 I HA -0.104 4.067 4.170 0.001 0.000 0.246 30 I C 1.878 178.001 176.117 0.010 0.000 1.106 30 I CA 0.786 62.093 61.300 0.011 0.000 1.411 30 I CB -0.236 37.748 38.000 -0.026 0.000 1.082 30 I HN 0.059 nan 8.210 nan 0.000 0.420 31 I N 1.565 122.143 120.570 0.014 0.000 2.226 31 I HA -0.295 3.875 4.170 0.001 0.000 0.245 31 I C 2.738 178.863 176.117 0.013 0.000 1.100 31 I CA 1.852 63.164 61.300 0.021 0.000 1.374 31 I CB -0.420 37.594 38.000 0.023 0.000 1.057 31 I HN 0.411 nan 8.210 nan 0.000 0.413 32 E N 0.921 121.128 120.200 0.012 0.000 2.047 32 E HA -0.222 4.129 4.350 0.001 0.000 0.191 32 E C 1.825 178.421 176.600 -0.007 0.000 0.987 32 E CA 0.916 57.319 56.400 0.004 0.000 0.799 32 E CB -0.411 29.296 29.700 0.011 0.000 0.752 32 E HN 0.403 nan 8.360 nan 0.000 0.449 33 E N 0.497 120.696 120.200 -0.001 0.000 2.204 33 E HA -0.117 4.233 4.350 0.001 0.000 0.195 33 E C 2.112 178.692 176.600 -0.035 0.000 0.990 33 E CA 0.854 57.249 56.400 -0.009 0.000 0.821 33 E CB -0.009 29.695 29.700 0.007 0.000 0.750 33 E HN 0.480 nan 8.360 nan 0.000 0.477 34 I N 0.501 121.047 120.570 -0.040 0.000 2.703 34 I HA -0.157 4.014 4.170 0.001 0.000 0.259 34 I C 2.134 178.159 176.117 -0.154 0.000 1.151 34 I CA 0.405 61.648 61.300 -0.094 0.000 1.470 34 I CB 0.086 38.067 38.000 -0.032 0.000 1.112 34 I HN -0.013 nan 8.210 nan 0.000 0.437 35 Q N 0.153 119.900 119.800 -0.088 0.000 2.436 35 Q HA -0.073 4.267 4.340 0.001 0.000 0.209 35 Q C 2.111 178.050 176.000 -0.102 0.000 0.965 35 Q CA 0.840 56.587 55.803 -0.094 0.000 0.910 35 Q CB 0.115 28.831 28.738 -0.036 0.000 0.980 35 Q HN 0.549 nan 8.270 nan 0.000 0.491 36 M N -0.205 119.340 119.600 -0.091 0.000 2.296 36 M HA -0.152 4.328 4.480 0.001 0.000 0.265 36 M C 1.439 177.676 176.300 -0.105 0.000 1.064 36 M CA 1.281 56.534 55.300 -0.077 0.000 1.109 36 M CB 0.150 32.716 32.600 -0.056 0.000 1.396 36 M HN 0.193 nan 8.290 nan 0.000 0.430 37 Q N -0.475 119.227 119.800 -0.164 0.000 2.532 37 Q HA 0.193 4.534 4.340 0.001 0.000 0.247 37 Q C 0.242 176.072 176.000 -0.283 0.000 0.872 37 Q CA 0.493 56.182 55.803 -0.192 0.000 0.963 37 Q CB 0.660 29.282 28.738 -0.193 0.000 1.159 37 Q HN 0.262 nan 8.270 nan 0.000 0.598 38 K N 1.817 121.944 120.400 -0.456 0.000 2.123 38 K HA 0.221 4.542 4.320 0.001 0.000 0.259 38 K C -0.590 175.738 176.600 -0.453 0.000 0.960 38 K CA -0.378 55.481 56.287 -0.714 0.000 0.872 38 K CB 1.267 32.746 32.500 -1.701 0.000 1.079 38 K HN -0.100 nan 8.250 nan 0.000 0.440 39 D N 2.143 122.373 120.400 -0.283 0.000 3.057 39 D HA 0.078 4.718 4.640 0.001 0.000 0.246 39 D C -0.915 175.485 176.300 0.166 0.000 1.238 39 D CA -0.372 53.602 54.000 -0.042 0.000 0.949 39 D CB 0.092 40.904 40.800 0.019 0.000 1.086 39 D HN 0.196 nan 8.370 nan 0.000 0.487 40 W N 1.141 122.437 121.300 -0.006 0.000 2.496 40 W HA 0.347 5.007 4.660 0.001 0.000 0.327 40 W C 0.581 177.092 176.519 -0.013 0.000 1.086 40 W CA -1.717 55.621 57.345 -0.011 0.000 1.222 40 W CB 0.545 29.995 29.460 -0.016 0.000 1.304 40 W HN 0.075 nan 8.180 nan 0.000 0.547 41 S N 2.152 117.978 115.700 0.209 0.000 2.580 41 S HA 0.248 4.719 4.470 0.001 0.000 0.274 41 S C -1.645 173.008 174.600 0.088 0.000 1.329 41 S CA -0.878 57.388 58.200 0.109 0.000 1.036 41 S CB 1.800 65.038 63.200 0.064 0.000 0.919 41 S HN 0.175 nan 8.310 nan 0.000 0.515 42 P HA -0.189 nan 4.420 nan 0.000 0.216 42 P C 1.459 178.773 177.300 0.023 0.000 1.154 42 P CA 1.445 64.569 63.100 0.040 0.000 0.865 42 P CB 0.065 31.782 31.700 0.027 0.000 0.789 43 K N -0.925 119.484 120.400 0.016 0.000 2.009 43 K HA -0.145 4.176 4.320 0.001 0.000 0.210 43 K C 1.964 178.554 176.600 -0.017 0.000 1.049 43 K CA 2.127 58.413 56.287 -0.002 0.000 0.929 43 K CB -0.786 31.712 32.500 -0.003 0.000 0.714 43 K HN 0.016 nan 8.250 nan 0.000 0.440 44 T N 1.792 116.338 114.554 -0.014 0.000 2.665 44 T HA -0.149 4.202 4.350 0.001 0.000 0.268 44 T C 1.825 176.492 174.700 -0.056 0.000 1.035 44 T CA 1.839 63.903 62.100 -0.059 0.000 1.151 44 T CB -0.202 68.620 68.868 -0.076 0.000 0.862 44 T HN 0.241 nan 8.240 nan 0.000 0.438 45 I N 0.342 120.926 120.570 0.024 0.000 2.286 45 I HA -0.139 4.031 4.170 0.001 0.000 0.248 45 I C 2.766 178.859 176.117 -0.041 0.000 1.115 45 I CA 1.231 62.552 61.300 0.036 0.000 1.392 45 I CB -0.438 37.623 38.000 0.102 0.000 1.065 45 I HN 0.124 nan 8.210 nan 0.000 0.418 46 R N 0.263 120.737 120.500 -0.044 0.000 2.092 46 R HA -0.096 4.244 4.340 0.001 0.000 0.231 46 R C 2.349 178.595 176.300 -0.089 0.000 1.119 46 R CA 1.631 57.687 56.100 -0.074 0.000 0.970 46 R CB -0.386 29.892 30.300 -0.036 0.000 0.864 46 R HN 0.295 nan 8.270 nan 0.000 0.440 47 T N 1.481 115.990 114.554 -0.076 0.000 2.833 47 T HA -0.070 4.280 4.350 0.001 0.000 0.269 47 T C 1.786 176.422 174.700 -0.106 0.000 1.054 47 T CA 0.890 62.942 62.100 -0.080 0.000 1.135 47 T CB -0.037 68.782 68.868 -0.082 0.000 0.869 47 T HN 0.135 nan 8.240 nan 0.000 0.466 48 L N 0.212 121.357 121.223 -0.129 0.000 2.027 48 L HA -0.037 4.303 4.340 0.001 0.000 0.206 48 L C 2.393 179.165 176.870 -0.164 0.000 1.074 48 L CA 1.255 56.003 54.840 -0.153 0.000 0.745 48 L CB -0.493 41.476 42.059 -0.150 0.000 0.898 48 L HN 0.291 nan 8.230 nan 0.000 0.433 49 I N -0.675 119.778 120.570 -0.194 0.000 2.179 49 I HA -0.279 3.892 4.170 0.001 0.000 0.242 49 I C 2.502 178.516 176.117 -0.171 0.000 1.088 49 I CA 1.568 62.701 61.300 -0.278 0.000 1.357 49 I CB -0.657 37.047 38.000 -0.494 0.000 1.051 49 I HN 0.247 nan 8.210 nan 0.000 0.409 50 T N 0.349 114.835 114.554 -0.114 0.000 2.720 50 T HA -0.249 4.102 4.350 0.001 0.000 0.268 50 T C 1.997 176.709 174.700 0.020 0.000 1.037 50 T CA 1.522 63.625 62.100 0.005 0.000 1.144 50 T CB -0.359 68.509 68.868 0.000 0.000 0.864 50 T HN 0.312 nan 8.240 nan 0.000 0.444 51 R N 0.444 120.909 120.500 -0.058 0.000 2.096 51 R HA 0.013 4.353 4.340 0.001 0.000 0.235 51 R C 2.136 178.373 176.300 -0.104 0.000 1.127 51 R CA 1.177 57.222 56.100 -0.093 0.000 0.968 51 R CB -0.317 29.906 30.300 -0.128 0.000 0.861 51 R HN 0.366 nan 8.270 nan 0.000 0.440 52 L N -0.588 120.586 121.223 -0.081 0.000 2.341 52 L HA -0.059 4.281 4.340 0.001 0.000 0.214 52 L C 1.985 178.872 176.870 0.029 0.000 1.115 52 L CA 0.324 55.148 54.840 -0.027 0.000 0.820 52 L CB -0.275 41.726 42.059 -0.097 0.000 0.944 52 L HN 0.229 nan 8.230 nan 0.000 0.452 53 Y N 1.143 121.383 120.300 -0.100 0.000 2.220 53 Y HA -0.178 4.373 4.550 0.001 0.000 0.291 53 Y C 2.285 178.121 175.900 -0.107 0.000 1.129 53 Y CA 1.411 59.462 58.100 -0.080 0.000 1.161 53 Y CB -0.010 38.438 38.460 -0.021 0.000 0.997 53 Y HN -0.016 nan 8.280 nan 0.000 0.522 54 K N 0.037 120.366 120.400 -0.118 0.000 2.288 54 K HA -0.078 4.242 4.320 0.001 0.000 0.201 54 K C 1.658 178.092 176.600 -0.276 0.000 1.048 54 K CA 1.179 57.332 56.287 -0.223 0.000 0.956 54 K CB -0.038 32.398 32.500 -0.107 0.000 0.746 54 K HN 0.259 nan 8.250 nan 0.000 0.461 55 K N -0.263 119.955 120.400 -0.305 0.000 2.444 55 K HA 0.041 4.361 4.320 0.001 0.000 0.193 55 K C 0.798 177.107 176.600 -0.485 0.000 1.024 55 K CA 0.478 56.490 56.287 -0.458 0.000 1.077 55 K CB 0.601 32.872 32.500 -0.383 0.000 0.833 55 K HN 0.316 nan 8.250 nan 0.000 0.517 56 G N 0.899 109.466 108.800 -0.388 0.000 2.148 56 G HA2 -0.284 3.677 3.960 0.001 0.000 0.254 56 G HA3 -0.284 3.677 3.960 0.001 0.000 0.254 56 G C 0.570 175.213 174.900 -0.427 0.000 0.981 56 G CA 0.074 44.938 45.100 -0.393 0.000 0.670 56 G HN 0.342 nan 8.290 nan 0.000 0.528 57 F N 0.580 120.445 119.950 -0.142 0.000 2.456 57 F HA 0.360 4.887 4.527 0.001 0.000 0.298 57 F C 1.771 177.480 175.800 -0.151 0.000 1.104 57 F CA 1.270 59.188 58.000 -0.136 0.000 1.435 57 F CB 0.128 39.004 39.000 -0.208 0.000 1.078 57 F HN 0.496 nan 8.300 nan 0.000 0.546 58 I N -4.989 115.566 120.570 -0.025 0.000 3.279 58 I HA 0.583 4.754 4.170 0.001 0.000 0.315 58 I C -1.341 174.719 176.117 -0.095 0.000 1.225 58 I CA -0.974 60.270 61.300 -0.094 0.000 0.947 58 I CB 2.169 40.128 38.000 -0.069 0.000 1.293 58 I HN -0.370 nan 8.210 nan 0.000 0.468 59 D N 0.263 120.466 120.400 -0.328 0.000 2.895 59 D HA 0.609 5.249 4.640 0.001 0.000 0.320 59 D C -1.706 174.254 176.300 -0.566 0.000 1.249 59 D CA -0.492 53.334 54.000 -0.290 0.000 0.997 59 D CB 2.543 43.125 40.800 -0.362 0.000 1.430 59 D HN 0.761 nan 8.370 nan 0.000 0.558 60 R N 0.302 120.515 120.500 -0.478 0.000 2.515 60 R HA 0.534 4.874 4.340 0.001 0.000 0.278 60 R C -1.025 175.190 176.300 -0.142 0.000 1.107 60 R CA -0.921 54.874 56.100 -0.508 0.000 0.945 60 R CB 1.405 30.917 30.300 -1.313 0.000 1.219 60 R HN -0.047 nan 8.270 nan 0.000 0.434 61 K N 2.197 122.718 120.400 0.201 0.000 2.253 61 K HA 0.173 4.494 4.320 0.001 0.000 0.277 61 K C -0.492 176.180 176.600 0.120 0.000 1.053 61 K CA -0.666 55.718 56.287 0.161 0.000 0.892 61 K CB 1.656 34.252 32.500 0.160 0.000 1.102 61 K HN 0.435 nan 8.250 nan 0.000 0.469 62 K N 3.682 124.183 120.400 0.167 0.000 2.243 62 K HA -0.048 4.273 4.320 0.001 0.000 0.232 62 K C -0.353 176.317 176.600 0.116 0.000 1.237 62 K CA -0.101 56.356 56.287 0.283 0.000 1.161 62 K CB -0.131 32.597 32.500 0.381 0.000 1.505 62 K HN 0.491 nan 8.250 nan 0.000 0.271 63 D N 3.527 123.972 120.400 0.074 0.000 2.358 63 D HA -0.025 4.616 4.640 0.001 0.000 0.258 63 D C 0.139 176.446 176.300 0.012 0.000 1.223 63 D CA 0.621 54.631 54.000 0.018 0.000 0.886 63 D CB 0.313 41.103 40.800 -0.017 0.000 1.120 63 D HN 0.739 nan 8.370 nan 0.000 0.482 64 N N 3.173 121.873 118.700 -0.001 0.000 1.373 64 N HA -0.280 4.461 4.740 0.001 0.000 0.152 64 N C 0.304 175.800 175.510 -0.022 0.000 0.881 64 N CA 0.829 53.872 53.050 -0.012 0.000 0.974 64 N CB -0.739 37.741 38.487 -0.011 0.000 1.213 64 N HN 0.429 nan 8.380 nan 0.000 0.560 65 K N 1.566 121.940 120.400 -0.044 0.000 2.323 65 K HA 0.339 4.659 4.320 0.001 0.000 0.197 65 K C 0.637 177.150 176.600 -0.145 0.000 1.043 65 K CA 0.787 57.020 56.287 -0.089 0.000 0.997 65 K CB -0.335 32.114 32.500 -0.085 0.000 0.807 65 K HN 0.468 nan 8.250 nan 0.000 0.497 66 I N 0.190 120.713 120.570 -0.078 0.000 2.436 66 I HA 0.202 4.373 4.170 0.001 0.000 0.289 66 I C -0.280 175.865 176.117 0.046 0.000 1.083 66 I CA -0.609 60.659 61.300 -0.053 0.000 1.372 66 I CB -0.029 37.974 38.000 0.005 0.000 1.408 66 I HN -0.207 nan 8.210 nan 0.000 0.516 67 F N 4.785 124.692 119.950 -0.073 0.000 2.595 67 F HA 0.090 4.618 4.527 0.001 0.000 0.359 67 F C 0.898 176.620 175.800 -0.128 0.000 1.147 67 F CA -0.242 57.641 58.000 -0.195 0.000 1.341 67 F CB 0.587 39.330 39.000 -0.427 0.000 1.104 67 F HN 0.549 nan 8.300 nan 0.000 0.603 68 Q N 4.084 123.928 119.800 0.074 0.000 2.337 68 Q HA 0.230 4.570 4.340 0.001 0.000 0.264 68 Q C -1.399 174.707 176.000 0.175 0.000 1.007 68 Q CA -0.623 55.295 55.803 0.191 0.000 0.727 68 Q CB 1.678 30.567 28.738 0.251 0.000 1.256 68 Q HN 0.502 nan 8.270 nan 0.000 0.467 69 Y N 2.607 122.997 120.300 0.150 0.000 2.319 69 Y HA 0.315 4.866 4.550 0.001 0.000 0.328 69 Y C 0.178 176.114 175.900 0.059 0.000 1.133 69 Y CA -0.191 57.905 58.100 -0.006 0.000 1.265 69 Y CB 0.544 38.953 38.460 -0.084 0.000 1.218 69 Y HN 0.435 nan 8.280 nan 0.000 0.508 70 Y N -1.588 118.741 120.300 0.049 0.000 2.625 70 Y HA 0.628 5.178 4.550 0.001 0.000 0.338 70 Y C -0.552 175.296 175.900 -0.087 0.000 1.123 70 Y CA -1.746 56.262 58.100 -0.154 0.000 1.046 70 Y CB 0.883 39.047 38.460 -0.495 0.000 1.299 70 Y HN 0.422 nan 8.280 nan 0.000 0.464 71 S N 0.761 116.479 115.700 0.029 0.000 2.580 71 S HA 0.382 4.852 4.470 0.001 0.000 0.274 71 S C 0.160 174.848 174.600 0.146 0.000 1.329 71 S CA -0.549 57.670 58.200 0.032 0.000 1.036 71 S CB 0.122 63.389 63.200 0.110 0.000 0.919 71 S HN 0.733 nan 8.310 nan 0.000 0.515 72 L N 4.174 125.451 121.223 0.090 0.000 2.808 72 L HA 0.308 4.649 4.340 0.001 0.000 0.246 72 L C -0.568 176.390 176.870 0.147 0.000 1.153 72 L CA -0.300 54.601 54.840 0.101 0.000 0.956 72 L CB 0.693 42.751 42.059 -0.003 0.000 1.270 72 L HN 0.504 nan 8.230 nan 0.000 0.528 73 V N -3.073 116.994 119.914 0.256 0.000 2.577 73 V HA 0.456 4.577 4.120 0.001 0.000 0.303 73 V C -0.376 175.959 176.094 0.401 0.000 1.042 73 V CA -0.963 61.532 62.300 0.325 0.000 0.872 73 V CB 1.950 34.035 31.823 0.437 0.000 0.998 73 V HN 0.105 nan 8.190 nan 0.000 0.423 74 E N 3.008 123.351 120.200 0.239 0.000 2.383 74 E HA 0.021 4.372 4.350 0.001 0.000 0.257 74 E C 1.132 177.756 176.600 0.041 0.000 1.079 74 E CA 0.935 57.414 56.400 0.131 0.000 0.934 74 E CB 0.986 30.730 29.700 0.073 0.000 0.978 74 E HN 0.929 nan 8.360 nan 0.000 0.462 75 E N 2.979 123.018 120.200 -0.268 0.000 2.171 75 E HA -0.272 4.079 4.350 0.001 0.000 0.197 75 E C 1.042 177.371 176.600 -0.453 0.000 0.997 75 E CA 1.567 57.426 56.400 -0.900 0.000 0.810 75 E CB 0.049 28.643 29.700 -1.842 0.000 0.738 75 E HN 0.626 nan 8.360 nan 0.000 0.467 76 S N -0.614 114.939 115.700 -0.245 0.000 2.478 76 S HA -0.045 4.426 4.470 0.001 0.000 0.222 76 S C 1.547 176.140 174.600 -0.010 0.000 1.008 76 S CA 0.598 58.717 58.200 -0.136 0.000 0.928 76 S CB 0.199 63.322 63.200 -0.129 0.000 0.781 76 S HN 0.224 nan 8.310 nan 0.000 0.518 77 D N 1.348 121.769 120.400 0.034 0.000 2.110 77 D HA 0.052 4.693 4.640 0.001 0.000 0.202 77 D C 1.858 178.278 176.300 0.199 0.000 0.975 77 D CA 0.840 54.923 54.000 0.139 0.000 0.839 77 D CB -0.191 40.683 40.800 0.123 0.000 0.996 77 D HN 0.357 nan 8.370 nan 0.000 0.464 78 I N 1.905 122.596 120.570 0.202 0.000 2.208 78 I HA -0.257 3.913 4.170 0.001 0.000 0.245 78 I C 2.037 178.342 176.117 0.314 0.000 1.097 78 I CA 1.616 63.096 61.300 0.300 0.000 1.363 78 I CB -0.057 38.206 38.000 0.438 0.000 1.051 78 I HN -0.133 nan 8.210 nan 0.000 0.413 79 K N -1.095 119.445 120.400 0.233 0.000 2.062 79 K HA -0.212 4.109 4.320 0.001 0.000 0.205 79 K C 2.245 178.921 176.600 0.128 0.000 1.051 79 K CA 1.579 57.963 56.287 0.162 0.000 0.941 79 K CB -0.555 31.939 32.500 -0.011 0.000 0.719 79 K HN 0.351 nan 8.250 nan 0.000 0.440 80 Y N 2.650 122.948 120.300 -0.002 0.000 2.114 80 Y HA -0.303 4.247 4.550 0.000 0.000 0.282 80 Y C 2.177 178.091 175.900 0.024 0.000 1.165 80 Y CA 1.669 59.754 58.100 -0.025 0.000 1.148 80 Y CB -0.267 38.168 38.460 -0.042 0.000 0.972 80 Y HN -0.102 nan 8.280 nan 0.000 0.504 81 K N -0.848 119.509 120.400 -0.072 0.000 2.063 81 K HA -0.173 4.148 4.320 0.001 0.000 0.208 81 K C 1.989 178.566 176.600 -0.040 0.000 1.048 81 K CA 1.963 58.165 56.287 -0.142 0.000 0.928 81 K CB -0.276 32.249 32.500 0.043 0.000 0.713 81 K HN 0.380 nan 8.250 nan 0.000 0.442 82 T N 0.331 114.939 114.554 0.090 0.000 2.674 82 T HA -0.112 4.238 4.350 0.001 0.000 0.265 82 T C 1.954 176.721 174.700 0.112 0.000 1.039 82 T CA 1.768 63.963 62.100 0.157 0.000 1.150 82 T CB -0.253 68.761 68.868 0.243 0.000 0.864 82 T HN 0.254 nan 8.240 nan 0.000 0.427 83 S N 1.305 117.035 115.700 0.050 0.000 2.359 83 S HA -0.111 4.360 4.470 0.001 0.000 0.224 83 S C 2.048 176.710 174.600 0.102 0.000 1.035 83 S CA 1.024 59.277 58.200 0.088 0.000 1.018 83 S CB -0.248 62.976 63.200 0.041 0.000 0.876 83 S HN 0.442 nan 8.310 nan 0.000 0.448 84 K N 1.200 121.556 120.400 -0.074 0.000 2.152 84 K HA -0.064 4.256 4.320 0.001 0.000 0.206 84 K C 1.649 178.249 176.600 0.001 0.000 1.048 84 K CA 1.218 57.442 56.287 -0.104 0.000 0.933 84 K CB -0.389 31.905 32.500 -0.343 0.000 0.721 84 K HN 0.490 nan 8.250 nan 0.000 0.447 85 N N -0.353 118.370 118.700 0.038 0.000 2.333 85 N HA -0.079 4.662 4.740 0.001 0.000 0.178 85 N C 1.654 177.224 175.510 0.100 0.000 1.018 85 N CA 0.213 53.300 53.050 0.062 0.000 0.882 85 N CB -0.056 38.476 38.487 0.075 0.000 0.984 85 N HN 0.055 nan 8.380 nan 0.000 0.434 86 F N 1.979 121.956 119.950 0.045 0.000 2.234 86 F HA 0.052 4.580 4.527 0.001 0.000 0.299 86 F C 1.832 177.690 175.800 0.096 0.000 1.087 86 F CA 0.916 58.953 58.000 0.063 0.000 1.340 86 F CB -0.023 39.018 39.000 0.068 0.000 1.031 86 F HN -0.078 nan 8.300 nan 0.000 0.500 87 I N 0.373 121.055 120.570 0.186 0.000 2.353 87 I HA -0.298 3.873 4.170 0.001 0.000 0.248 87 I C 1.876 178.030 176.117 0.063 0.000 1.119 87 I CA 1.575 63.002 61.300 0.212 0.000 1.417 87 I CB -0.602 37.570 38.000 0.287 0.000 1.078 87 I HN 0.210 nan 8.210 nan 0.000 0.421 88 N N 0.626 119.336 118.700 0.018 0.000 2.142 88 N HA -0.217 4.524 4.740 0.001 0.000 0.186 88 N C 1.876 177.339 175.510 -0.078 0.000 1.023 88 N CA 0.848 53.892 53.050 -0.009 0.000 0.852 88 N CB -0.028 38.457 38.487 -0.004 0.000 0.998 88 N HN 0.286 nan 8.380 nan 0.000 0.424 89 K N 1.248 121.562 120.400 -0.144 0.000 1.985 89 K HA -0.121 4.200 4.320 0.001 0.000 0.210 89 K C 1.809 178.236 176.600 -0.289 0.000 1.047 89 K CA 1.363 57.529 56.287 -0.201 0.000 0.932 89 K CB -0.062 32.297 32.500 -0.235 0.000 0.716 89 K HN -0.048 nan 8.250 nan 0.000 0.439 90 V N 0.037 119.656 119.914 -0.491 0.000 2.331 90 V HA -0.082 4.039 4.120 0.001 0.000 0.242 90 V C 0.632 176.376 176.094 -0.583 0.000 1.034 90 V CA 0.916 62.842 62.300 -0.623 0.000 1.027 90 V CB -0.367 30.856 31.823 -0.999 0.000 0.667 90 V HN 0.185 nan 8.190 nan 0.000 0.457 91 Y N 0.607 120.832 120.300 -0.125 0.000 2.326 91 Y HA 0.492 5.042 4.550 0.001 0.000 0.337 91 Y C 0.733 176.620 175.900 -0.021 0.000 1.023 91 Y CA -0.909 57.168 58.100 -0.039 0.000 1.143 91 Y CB 0.891 39.360 38.460 0.015 0.000 1.183 91 Y HN -0.117 nan 8.280 nan 0.000 0.485 92 K N 2.586 123.070 120.400 0.139 0.000 2.981 92 K HA 0.368 4.689 4.320 0.001 0.000 0.213 92 K C 0.666 177.323 176.600 0.095 0.000 1.154 92 K CA -0.153 56.185 56.287 0.084 0.000 1.111 92 K CB 0.523 33.043 32.500 0.034 0.000 0.975 92 K HN 0.951 nan 8.250 nan 0.000 0.462 93 G N -0.973 107.904 108.800 0.127 0.000 4.162 93 G HA2 0.354 4.314 3.960 0.001 0.000 0.252 93 G HA3 0.354 4.314 3.960 0.001 0.000 0.252 93 G C 0.630 175.582 174.900 0.086 0.000 1.064 93 G CA 0.178 45.329 45.100 0.085 0.000 0.850 93 G HN 0.455 nan 8.290 nan 0.000 0.454 94 G N 0.511 109.387 108.800 0.126 0.000 2.569 94 G HA2 -0.260 3.700 3.960 0.001 0.000 0.259 94 G HA3 -0.260 3.700 3.960 0.001 0.000 0.259 94 G C 0.776 175.777 174.900 0.168 0.000 1.263 94 G CA 0.352 45.542 45.100 0.151 0.000 0.928 94 G HN 0.754 nan 8.290 nan 0.000 0.572 95 F N 2.113 122.071 119.950 0.013 0.000 2.102 95 F HA -0.076 4.452 4.527 0.001 0.000 0.298 95 F C 2.612 178.365 175.800 -0.078 0.000 1.105 95 F CA 2.543 60.530 58.000 -0.023 0.000 1.239 95 F CB -0.792 38.216 39.000 0.013 0.000 0.991 95 F HN 0.435 nan 8.300 nan 0.000 0.474 96 N N -0.099 118.539 118.700 -0.105 0.000 2.094 96 N HA -0.225 4.515 4.740 0.001 0.000 0.191 96 N C 2.204 177.557 175.510 -0.263 0.000 1.023 96 N CA 1.654 54.558 53.050 -0.244 0.000 0.857 96 N CB -0.906 37.540 38.487 -0.068 0.000 1.013 96 N HN 0.354 nan 8.380 nan 0.000 0.426 97 S N -0.064 115.526 115.700 -0.183 0.000 2.402 97 S HA 0.016 4.486 4.470 0.001 0.000 0.229 97 S C 1.806 176.152 174.600 -0.423 0.000 1.021 97 S CA 0.533 58.626 58.200 -0.178 0.000 0.974 97 S CB -0.236 62.945 63.200 -0.031 0.000 0.800 97 S HN 0.399 nan 8.310 nan 0.000 0.484 98 L N 1.046 121.846 121.223 -0.705 0.000 2.027 98 L HA -0.006 4.335 4.340 0.001 0.000 0.206 98 L C 2.217 178.795 176.870 -0.487 0.000 1.074 98 L CA 1.430 55.616 54.840 -1.090 0.000 0.745 98 L CB -0.442 41.163 42.059 -0.756 0.000 0.898 98 L HN 0.197 nan 8.230 nan 0.000 0.433 99 V N 0.313 119.936 119.914 -0.485 0.000 2.332 99 V HA -0.297 3.823 4.120 0.001 0.000 0.248 99 V C 2.504 178.500 176.094 -0.164 0.000 1.055 99 V CA 1.818 63.892 62.300 -0.377 0.000 1.038 99 V CB -0.685 30.752 31.823 -0.644 0.000 0.651 99 V HN 0.502 nan 8.190 nan 0.000 0.450 100 L N 1.117 122.232 121.223 -0.180 0.000 2.046 100 L HA -0.178 4.162 4.340 0.001 0.000 0.208 100 L C 2.258 179.108 176.870 -0.033 0.000 1.077 100 L CA 2.203 56.989 54.840 -0.089 0.000 0.747 100 L CB -1.285 40.722 42.059 -0.087 0.000 0.896 100 L HN 0.435 nan 8.230 nan 0.000 0.432 101 N N -0.780 117.897 118.700 -0.039 0.000 2.120 101 N HA -0.281 4.459 4.740 0.001 0.000 0.188 101 N C 2.095 177.630 175.510 0.042 0.000 1.024 101 N CA 1.663 54.729 53.050 0.026 0.000 0.852 101 N CB -0.343 38.202 38.487 0.098 0.000 1.003 101 N HN 0.443 nan 8.380 nan 0.000 0.424 102 F N 1.481 121.393 119.950 -0.064 0.000 2.171 102 F HA -0.086 4.441 4.527 0.001 0.000 0.300 102 F C 2.268 178.045 175.800 -0.039 0.000 1.090 102 F CA 0.872 58.849 58.000 -0.039 0.000 1.293 102 F CB -0.243 38.721 39.000 -0.061 0.000 1.013 102 F HN -0.159 nan 8.300 nan 0.000 0.486 103 V N 0.203 120.211 119.914 0.158 0.000 2.379 103 V HA -0.234 3.886 4.120 0.001 0.000 0.245 103 V C 2.127 178.213 176.094 -0.014 0.000 1.044 103 V CA 2.072 64.424 62.300 0.086 0.000 1.036 103 V CB -0.554 31.307 31.823 0.063 0.000 0.664 103 V HN 0.301 nan 8.190 nan 0.000 0.453 104 E N -0.207 119.979 120.200 -0.024 0.000 2.204 104 E HA -0.235 4.115 4.350 0.001 0.000 0.195 104 E C 2.103 178.666 176.600 -0.062 0.000 0.990 104 E CA 1.067 57.446 56.400 -0.034 0.000 0.821 104 E CB 0.013 29.701 29.700 -0.020 0.000 0.750 104 E HN 0.460 nan 8.360 nan 0.000 0.477 105 K N 0.406 120.739 120.400 -0.110 0.000 2.172 105 K HA 0.075 4.396 4.320 0.001 0.000 0.203 105 K C 0.671 177.158 176.600 -0.189 0.000 1.040 105 K CA 0.326 56.529 56.287 -0.141 0.000 0.974 105 K CB 0.362 32.767 32.500 -0.159 0.000 0.857 105 K HN -0.114 nan 8.250 nan 0.000 0.464 106 E N 2.276 122.283 120.200 -0.322 0.000 2.366 106 E HA -0.062 4.289 4.350 0.001 0.000 0.266 106 E C -0.404 176.119 176.600 -0.129 0.000 1.015 106 E CA 0.091 56.306 56.400 -0.308 0.000 0.906 106 E CB 0.743 30.094 29.700 -0.580 0.000 0.979 106 E HN 0.111 nan 8.360 nan 0.000 0.443 107 E N 5.280 125.432 120.200 -0.081 0.000 1.944 107 E HA 0.034 4.385 4.350 0.001 0.000 0.272 107 E C -0.870 175.726 176.600 -0.007 0.000 1.195 107 E CA -0.160 56.218 56.400 -0.036 0.000 0.926 107 E CB -0.255 29.427 29.700 -0.030 0.000 1.051 107 E HN 0.405 nan 8.360 nan 0.000 0.404 108 L N 3.993 125.223 121.223 0.012 0.000 2.287 108 L HA 0.201 4.541 4.340 0.001 0.000 0.280 108 L C 0.512 177.397 176.870 0.025 0.000 1.055 108 L CA -0.569 54.295 54.840 0.041 0.000 0.863 108 L CB 1.117 43.222 42.059 0.078 0.000 1.245 108 L HN 0.284 nan 8.230 nan 0.000 0.432 109 S N 1.140 116.852 115.700 0.020 0.000 2.558 109 S HA -0.105 4.366 4.470 0.001 0.000 0.287 109 S C 1.046 175.654 174.600 0.013 0.000 1.321 109 S CA -0.301 57.906 58.200 0.012 0.000 1.048 109 S CB 1.014 64.220 63.200 0.011 0.000 0.844 109 S HN 0.610 nan 8.310 nan 0.000 0.512 110 Q N 1.924 121.729 119.800 0.008 0.000 2.248 110 Q HA -0.210 4.130 4.340 0.001 0.000 0.208 110 Q C 1.034 177.039 176.000 0.007 0.000 0.984 110 Q CA 2.019 57.826 55.803 0.007 0.000 0.875 110 Q CB -0.345 28.395 28.738 0.004 0.000 0.910 110 Q HN 0.705 nan 8.270 nan 0.000 0.433 111 D N 0.109 120.514 120.400 0.008 0.000 2.104 111 D HA -0.187 4.454 4.640 0.001 0.000 0.194 111 D C 1.649 177.954 176.300 0.009 0.000 0.994 111 D CA 1.637 55.641 54.000 0.007 0.000 0.830 111 D CB -0.220 40.584 40.800 0.007 0.000 0.959 111 D HN 0.541 nan 8.370 nan 0.000 0.452 112 E N 0.220 120.429 120.200 0.015 0.000 2.028 112 E HA -0.112 4.238 4.350 0.001 0.000 0.191 112 E C 2.328 178.940 176.600 0.020 0.000 0.988 112 E CA 0.358 56.771 56.400 0.022 0.000 0.799 112 E CB 0.030 29.752 29.700 0.037 0.000 0.755 112 E HN 0.174 nan 8.360 nan 0.000 0.447 113 I N 1.477 122.059 120.570 0.020 0.000 2.118 113 I HA -0.263 3.908 4.170 0.001 0.000 0.241 113 I C 2.497 178.618 176.117 0.006 0.000 1.070 113 I CA 1.468 62.777 61.300 0.015 0.000 1.327 113 I CB -1.051 36.956 38.000 0.012 0.000 1.034 113 I HN 0.118 nan 8.210 nan 0.000 0.405 114 E N 1.330 121.533 120.200 0.005 0.000 2.085 114 E HA -0.231 4.120 4.350 0.001 0.000 0.194 114 E C 2.059 178.658 176.600 -0.001 0.000 0.994 114 E CA 1.524 57.925 56.400 0.001 0.000 0.801 114 E CB -0.151 29.550 29.700 0.001 0.000 0.743 114 E HN 0.490 nan 8.360 nan 0.000 0.453 115 E N -0.254 119.946 120.200 0.000 0.000 2.118 115 E HA -0.192 4.159 4.350 0.001 0.000 0.195 115 E C 2.211 178.807 176.600 -0.008 0.000 0.992 115 E CA 1.180 57.578 56.400 -0.003 0.000 0.804 115 E CB -0.169 29.529 29.700 -0.002 0.000 0.741 115 E HN 0.323 nan 8.360 nan 0.000 0.458 116 L N 0.330 121.549 121.223 -0.008 0.000 2.095 116 L HA -0.090 4.251 4.340 0.001 0.000 0.204 116 L C 2.578 179.443 176.870 -0.008 0.000 1.080 116 L CA 0.707 55.539 54.840 -0.013 0.000 0.759 116 L CB -0.353 41.696 42.059 -0.017 0.000 0.914 116 L HN 0.044 nan 8.230 nan 0.000 0.439 117 R N 0.195 120.692 120.500 -0.006 0.000 2.140 117 R HA -0.260 4.081 4.340 0.001 0.000 0.250 117 R C 2.134 178.432 176.300 -0.004 0.000 1.150 117 R CA 1.917 58.014 56.100 -0.005 0.000 0.966 117 R CB -0.749 29.549 30.300 -0.003 0.000 0.869 117 R HN 0.483 nan 8.270 nan 0.000 0.445 118 N N 1.362 120.059 118.700 -0.006 0.000 2.058 118 N HA -0.159 4.582 4.740 0.001 0.000 0.191 118 N C 1.876 177.382 175.510 -0.008 0.000 1.037 118 N CA 1.551 54.596 53.050 -0.007 0.000 0.848 118 N CB -0.095 38.388 38.487 -0.008 0.000 1.021 118 N HN 0.182 nan 8.380 nan 0.000 0.422 119 I N 1.341 121.905 120.570 -0.010 0.000 2.151 119 I HA -0.291 3.879 4.170 0.001 0.000 0.243 119 I C 2.619 178.732 176.117 -0.006 0.000 1.080 119 I CA 0.923 62.216 61.300 -0.011 0.000 1.339 119 I CB -0.444 37.550 38.000 -0.011 0.000 1.039 119 I HN 0.180 nan 8.210 nan 0.000 0.409 120 L N 0.789 122.014 121.223 0.002 0.000 2.079 120 L HA -0.232 4.109 4.340 0.001 0.000 0.210 120 L C 2.325 179.197 176.870 0.003 0.000 1.081 120 L CA 1.649 56.495 54.840 0.010 0.000 0.752 120 L CB -0.351 41.715 42.059 0.012 0.000 0.896 120 L HN 0.375 nan 8.230 nan 0.000 0.433 121 N N -0.795 117.904 118.700 -0.002 0.000 2.333 121 N HA -0.036 4.704 4.740 0.001 0.000 0.178 121 N C 0.593 176.098 175.510 -0.008 0.000 1.018 121 N CA 0.437 53.484 53.050 -0.004 0.000 0.882 121 N CB 0.176 38.660 38.487 -0.004 0.000 0.984 121 N HN 0.227 nan 8.380 nan 0.000 0.434 122 K N 0.000 120.394 120.400 -0.010 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 122 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543