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 2hqt_1_J DATA FIRST_RESID 2 DATA SEQUENCE HMSDLVTKFE SLIISKYPVS FTKEQSAQAA QWESVLKSGQ IQPHLDQLNL DATA SEQUENCE VLRDNTFIVS TLYPTSTDVH VFEVALPLIK DLVASSKDVK STYTTYRHIL DATA SEQUENCE RWIDYMQNLL EVSSTDKLEI N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.325 175.328 -0.006 0.000 0.993 2 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 2 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 3 M N 0.829 120.417 119.600 -0.019 0.000 2.575 3 M HA 0.142 4.623 4.480 0.000 0.000 0.212 3 M C 1.005 177.274 176.300 -0.051 0.000 0.479 3 M CA 1.441 56.712 55.300 -0.048 0.000 0.603 3 M CB -2.973 29.611 32.600 -0.025 0.000 2.193 3 M HN 2.530 nan 8.290 nan 0.000 0.810 4 S N -0.614 115.063 115.700 -0.037 0.000 2.606 4 S HA 0.469 4.939 4.470 0.000 0.000 0.257 4 S C 1.077 175.648 174.600 -0.048 0.000 1.327 4 S CA 0.332 58.516 58.200 -0.027 0.000 0.984 4 S CB 0.762 63.952 63.200 -0.017 0.000 0.941 4 S HN 1.685 nan 8.310 nan 0.000 0.576 5 D N 0.274 120.663 120.400 -0.018 0.000 2.144 5 D HA -0.137 4.503 4.640 0.000 0.000 0.199 5 D C 1.648 177.941 176.300 -0.012 0.000 0.984 5 D CA 1.416 55.410 54.000 -0.009 0.000 0.834 5 D CB -0.411 40.401 40.800 0.020 0.000 0.955 5 D HN 0.565 nan 8.370 nan 0.000 0.465 6 L N -0.140 121.079 121.223 -0.007 0.000 2.056 6 L HA -0.110 4.230 4.340 0.000 0.000 0.207 6 L C 2.793 179.677 176.870 0.023 0.000 1.078 6 L CA 0.599 55.442 54.840 0.005 0.000 0.749 6 L CB -0.262 41.791 42.059 -0.010 0.000 0.901 6 L HN -0.009 nan 8.230 nan 0.000 0.433 7 V N -0.592 119.324 119.914 0.002 0.000 2.307 7 V HA -0.275 3.845 4.120 0.000 0.000 0.245 7 V C 2.560 178.671 176.094 0.028 0.000 1.045 7 V CA 2.331 64.655 62.300 0.040 0.000 1.024 7 V CB -0.790 31.035 31.823 0.003 0.000 0.651 7 V HN 0.462 nan 8.190 nan 0.000 0.449 8 T N -0.264 114.221 114.554 -0.115 0.000 2.665 8 T HA -0.277 4.073 4.350 0.000 0.000 0.268 8 T C 1.937 176.599 174.700 -0.064 0.000 1.035 8 T CA 1.841 63.811 62.100 -0.217 0.000 1.151 8 T CB -0.281 68.301 68.868 -0.478 0.000 0.862 8 T HN 0.452 nan 8.240 nan 0.000 0.438 9 K N 0.097 120.491 120.400 -0.011 0.000 2.032 9 K HA -0.102 4.218 4.320 0.000 0.000 0.209 9 K C 2.006 178.614 176.600 0.013 0.000 1.048 9 K CA 1.484 57.780 56.287 0.016 0.000 0.927 9 K CB -0.393 32.133 32.500 0.043 0.000 0.712 9 K HN 0.292 nan 8.250 nan 0.000 0.441 10 F N 2.541 122.438 119.950 -0.088 0.000 2.095 10 F HA -0.196 4.331 4.527 0.000 0.000 0.298 10 F C 1.875 177.595 175.800 -0.133 0.000 1.104 10 F CA 1.622 59.568 58.000 -0.091 0.000 1.232 10 F CB -0.173 38.789 39.000 -0.064 0.000 0.987 10 F HN 0.042 nan 8.300 nan 0.000 0.475 11 E N -0.169 119.861 120.200 -0.283 0.000 2.110 11 E HA -0.208 4.142 4.350 0.000 0.000 0.193 11 E C 2.326 178.501 176.600 -0.709 0.000 0.988 11 E CA 1.446 57.610 56.400 -0.393 0.000 0.804 11 E CB -0.360 29.331 29.700 -0.015 0.000 0.745 11 E HN 0.535 nan 8.360 nan 0.000 0.458 12 S N 0.948 116.170 115.700 -0.797 0.000 2.469 12 S HA -0.099 4.371 4.470 0.000 0.000 0.238 12 S C 1.935 176.133 174.600 -0.670 0.000 0.998 12 S CA 0.541 58.034 58.200 -1.179 0.000 0.957 12 S CB -0.425 62.486 63.200 -0.481 0.000 0.764 12 S HN 0.211 nan 8.310 nan 0.000 0.514 13 L N 0.578 121.516 121.223 -0.476 0.000 2.549 13 L HA 0.026 4.366 4.340 0.000 0.000 0.230 13 L C 2.187 178.864 176.870 -0.321 0.000 1.162 13 L CA 0.585 55.224 54.840 -0.334 0.000 0.834 13 L CB -0.707 41.175 42.059 -0.294 0.000 0.947 13 L HN 0.355 nan 8.230 nan 0.000 0.452 14 I N -0.391 119.941 120.570 -0.398 0.000 2.264 14 I HA -0.308 3.862 4.170 0.000 0.000 0.248 14 I C 2.190 178.216 176.117 -0.152 0.000 1.111 14 I CA 1.549 62.697 61.300 -0.253 0.000 1.382 14 I CB 0.005 37.884 38.000 -0.203 0.000 1.060 14 I HN 0.239 nan 8.210 nan 0.000 0.418 15 I N -1.271 119.202 120.570 -0.161 0.000 4.070 15 I HA 0.083 4.253 4.170 0.000 0.000 0.328 15 I C 0.707 176.801 176.117 -0.038 0.000 1.298 15 I CA 0.206 61.484 61.300 -0.036 0.000 1.173 15 I CB 0.402 38.443 38.000 0.069 0.000 1.051 15 I HN 0.188 nan 8.210 nan 0.000 0.409 16 S N -0.799 114.847 115.700 -0.091 0.000 2.611 16 S HA 0.283 4.753 4.470 0.000 0.000 0.268 16 S C 0.323 174.833 174.600 -0.149 0.000 1.156 16 S CA -0.321 57.832 58.200 -0.079 0.000 0.817 16 S CB 0.792 63.998 63.200 0.010 0.000 1.122 16 S HN 0.192 nan 8.310 nan 0.000 0.466 17 K N 0.147 120.396 120.400 -0.252 0.000 2.486 17 K HA 0.120 4.441 4.320 0.000 0.000 0.194 17 K C -0.498 175.880 176.600 -0.370 0.000 1.033 17 K CA 0.335 56.410 56.287 -0.352 0.000 1.004 17 K CB -0.386 31.832 32.500 -0.470 0.000 0.798 17 K HN 0.596 nan 8.250 nan 0.000 0.495 18 Y N 3.317 123.598 120.300 -0.031 0.000 2.434 18 Y HA 0.280 4.830 4.550 0.000 0.000 0.341 18 Y C -2.144 173.737 175.900 -0.031 0.000 0.965 18 Y CA -3.074 55.014 58.100 -0.020 0.000 1.205 18 Y CB 0.907 39.365 38.460 -0.004 0.000 1.121 18 Y HN 0.047 nan 8.280 nan 0.000 0.507 19 P HA 0.094 nan 4.420 nan 0.000 0.271 19 P C -0.732 176.612 177.300 0.073 0.000 1.216 19 P CA 0.102 63.230 63.100 0.046 0.000 0.771 19 P CB 1.727 33.454 31.700 0.045 0.000 0.864 20 V N 2.413 122.363 119.914 0.061 0.000 2.760 20 V HA 0.275 4.395 4.120 0.000 0.000 0.309 20 V C 0.232 176.399 176.094 0.121 0.000 1.077 20 V CA -0.571 61.788 62.300 0.098 0.000 0.910 20 V CB 2.136 34.036 31.823 0.127 0.000 1.008 20 V HN 0.569 nan 8.190 nan 0.000 0.424 21 S N 3.075 118.849 115.700 0.123 0.000 2.652 21 S HA 0.620 5.090 4.470 0.000 0.000 0.270 21 S C -0.214 174.549 174.600 0.271 0.000 1.243 21 S CA -0.545 57.738 58.200 0.139 0.000 0.999 21 S CB 0.759 64.021 63.200 0.103 0.000 0.973 21 S HN 0.491 nan 8.310 nan 0.000 0.544 22 F N 2.049 122.055 119.950 0.092 0.000 2.563 22 F HA 0.057 4.584 4.527 0.000 0.000 0.363 22 F C 1.909 177.744 175.800 0.058 0.000 1.123 22 F CA -0.526 57.522 58.000 0.080 0.000 1.307 22 F CB 0.667 39.709 39.000 0.070 0.000 1.115 22 F HN 0.660 nan 8.300 nan 0.000 0.592 23 T N 0.432 115.088 114.554 0.169 0.000 2.766 23 T HA 0.202 4.552 4.350 0.000 0.000 0.295 23 T C 1.102 175.839 174.700 0.062 0.000 1.024 23 T CA -0.253 61.895 62.100 0.080 0.000 1.018 23 T CB 1.268 70.148 68.868 0.021 0.000 1.002 23 T HN 0.727 nan 8.240 nan 0.000 0.532 24 K N 0.011 120.436 120.400 0.042 0.000 2.147 24 K HA 0.046 4.366 4.320 0.000 0.000 0.205 24 K C 2.615 179.214 176.600 -0.002 0.000 1.049 24 K CA 2.122 58.429 56.287 0.034 0.000 0.936 24 K CB -1.899 30.616 32.500 0.025 0.000 0.722 24 K HN 0.944 nan 8.250 nan 0.000 0.446 25 E N 1.138 121.320 120.200 -0.031 0.000 2.072 25 E HA -0.227 4.123 4.350 0.000 0.000 0.191 25 E C 2.186 178.714 176.600 -0.120 0.000 0.985 25 E CA 1.391 57.756 56.400 -0.060 0.000 0.801 25 E CB -0.592 29.075 29.700 -0.056 0.000 0.750 25 E HN 0.855 nan 8.360 nan 0.000 0.452 26 Q N 0.502 120.173 119.800 -0.215 0.000 2.084 26 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 26 Q C 2.710 178.439 176.000 -0.452 0.000 0.978 26 Q CA 2.060 57.560 55.803 -0.506 0.000 0.844 26 Q CB -0.075 28.127 28.738 -0.895 0.000 0.898 26 Q HN 0.658 nan 8.270 nan 0.000 0.426 27 S N 0.789 116.421 115.700 -0.112 0.000 2.402 27 S HA -0.088 4.382 4.470 0.000 0.000 0.229 27 S C 2.092 176.743 174.600 0.086 0.000 1.021 27 S CA 0.817 59.133 58.200 0.194 0.000 0.974 27 S CB -0.261 63.105 63.200 0.276 0.000 0.800 27 S HN 0.416 nan 8.310 nan 0.000 0.484 28 A N 1.956 124.783 122.820 0.011 0.000 1.873 28 A HA -0.112 4.209 4.320 0.000 0.000 0.215 28 A C 2.317 179.887 177.584 -0.022 0.000 1.186 28 A CA 1.348 53.382 52.037 -0.006 0.000 0.616 28 A CB -0.736 18.249 19.000 -0.024 0.000 0.823 28 A HN 0.543 nan 8.150 nan 0.000 0.442 29 Q N -0.509 119.271 119.800 -0.034 0.000 2.050 29 Q HA -0.119 4.222 4.340 0.000 0.000 0.202 29 Q C 2.440 178.514 176.000 0.124 0.000 0.980 29 Q CA 1.486 57.291 55.803 0.005 0.000 0.840 29 Q CB -0.425 28.326 28.738 0.022 0.000 0.898 29 Q HN 0.673 nan 8.270 nan 0.000 0.424 30 A N 1.154 124.052 122.820 0.129 0.000 1.908 30 A HA -0.169 4.151 4.320 0.000 0.000 0.218 30 A C 2.308 180.000 177.584 0.182 0.000 1.181 30 A CA 1.734 53.914 52.037 0.239 0.000 0.627 30 A CB -0.884 18.342 19.000 0.376 0.000 0.818 30 A HN 0.414 nan 8.150 nan 0.000 0.445 31 A N -1.456 121.429 122.820 0.109 0.000 1.930 31 A HA 0.050 4.371 4.320 0.000 0.000 0.217 31 A C 2.408 179.991 177.584 -0.002 0.000 1.175 31 A CA 2.461 54.531 52.037 0.055 0.000 0.627 31 A CB -1.098 17.925 19.000 0.038 0.000 0.815 31 A HN 0.829 nan 8.150 nan 0.000 0.443 32 Q N -1.416 118.342 119.800 -0.069 0.000 2.050 32 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 32 Q C 1.978 177.813 176.000 -0.275 0.000 0.980 32 Q CA 1.756 57.427 55.803 -0.219 0.000 0.840 32 Q CB -1.352 27.175 28.738 -0.351 0.000 0.898 32 Q HN 0.912 nan 8.270 nan 0.000 0.424 33 W N 0.644 121.911 121.300 -0.055 0.000 2.374 33 W HA -0.052 4.608 4.660 0.000 0.000 0.288 33 W C 2.274 178.766 176.519 -0.046 0.000 1.218 33 W CA 1.108 58.415 57.345 -0.064 0.000 1.245 33 W CB 0.204 29.648 29.460 -0.026 0.000 1.126 33 W HN 0.684 nan 8.180 nan 0.000 0.545 34 E N -0.038 120.260 120.200 0.164 0.000 2.110 34 E HA -0.237 4.113 4.350 0.000 0.000 0.193 34 E C 2.213 178.839 176.600 0.044 0.000 0.988 34 E CA 1.645 58.099 56.400 0.090 0.000 0.804 34 E CB -0.393 29.338 29.700 0.052 0.000 0.745 34 E HN 0.076 nan 8.360 nan 0.000 0.458 35 S N -0.548 115.151 115.700 -0.003 0.000 2.368 35 S HA -0.122 4.348 4.470 0.000 0.000 0.225 35 S C 1.973 176.549 174.600 -0.041 0.000 1.030 35 S CA 1.188 59.370 58.200 -0.030 0.000 0.999 35 S CB -0.229 62.932 63.200 -0.065 0.000 0.844 35 S HN 0.273 nan 8.310 nan 0.000 0.459 36 V N 2.234 122.090 119.914 -0.097 0.000 2.255 36 V HA -0.200 3.920 4.120 0.000 0.000 0.247 36 V C 2.392 178.501 176.094 0.025 0.000 1.051 36 V CA 2.059 64.285 62.300 -0.123 0.000 1.018 36 V CB -0.785 30.867 31.823 -0.285 0.000 0.641 36 V HN 0.456 nan 8.190 nan 0.000 0.445 37 L N -0.493 120.783 121.223 0.088 0.000 1.989 37 L HA -0.196 4.144 4.340 0.000 0.000 0.211 37 L C 2.729 179.647 176.870 0.081 0.000 1.071 37 L CA 1.619 56.527 54.840 0.112 0.000 0.749 37 L CB -0.747 41.399 42.059 0.146 0.000 0.890 37 L HN 0.212 nan 8.230 nan 0.000 0.431 38 K N 0.170 120.607 120.400 0.062 0.000 2.160 38 K HA -0.140 4.180 4.320 0.000 0.000 0.206 38 K C 2.170 178.795 176.600 0.043 0.000 1.047 38 K CA 1.833 58.150 56.287 0.049 0.000 0.930 38 K CB -0.549 31.972 32.500 0.035 0.000 0.720 38 K HN 0.486 nan 8.250 nan 0.000 0.450 39 S N -0.786 114.937 115.700 0.038 0.000 2.558 39 S HA 0.134 4.604 4.470 0.000 0.000 0.217 39 S C 1.232 175.864 174.600 0.053 0.000 0.975 39 S CA 0.414 58.638 58.200 0.040 0.000 0.912 39 S CB 0.043 63.264 63.200 0.035 0.000 0.776 39 S HN 0.372 nan 8.310 nan 0.000 0.526 40 G N 1.377 110.214 108.800 0.062 0.000 2.272 40 G HA2 -0.260 3.700 3.960 0.000 0.000 0.280 40 G HA3 -0.260 3.700 3.960 0.000 0.000 0.280 40 G C 0.054 175.005 174.900 0.086 0.000 1.067 40 G CA 0.316 45.457 45.100 0.069 0.000 0.902 40 G HN 0.599 nan 8.290 nan 0.000 0.500 41 Q N -0.848 119.018 119.800 0.110 0.000 2.141 41 Q HA 0.351 4.691 4.340 0.000 0.000 0.248 41 Q C 2.076 178.232 176.000 0.260 0.000 0.834 41 Q CA -0.766 55.141 55.803 0.173 0.000 1.096 41 Q CB 0.257 29.119 28.738 0.206 0.000 1.189 41 Q HN 0.508 nan 8.270 nan 0.000 0.471 42 I N 0.598 121.284 120.570 0.192 0.000 2.361 42 I HA -0.290 3.880 4.170 0.000 0.000 0.251 42 I C 2.262 178.513 176.117 0.224 0.000 1.133 42 I CA 1.642 63.080 61.300 0.230 0.000 1.413 42 I CB -0.453 37.646 38.000 0.166 0.000 1.073 42 I HN 0.492 nan 8.210 nan 0.000 0.424 43 Q N 1.130 121.022 119.800 0.153 0.000 2.030 43 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 43 Q C -0.687 175.383 176.000 0.116 0.000 0.986 43 Q CA 2.163 58.030 55.803 0.106 0.000 0.843 43 Q CB -0.622 28.158 28.738 0.070 0.000 0.904 43 Q HN 0.325 nan 8.270 nan 0.000 0.420 44 P HA -0.096 nan 4.420 nan 0.000 0.234 44 P C -0.313 176.962 177.300 -0.042 0.000 1.167 44 P CA 1.252 64.368 63.100 0.026 0.000 0.763 44 P CB -0.012 31.672 31.700 -0.025 0.000 0.835 45 H N -1.537 117.603 119.070 0.116 0.000 2.542 45 H HA 0.272 4.828 4.556 0.000 0.000 0.283 45 H C 1.853 177.309 175.328 0.214 0.000 1.059 45 H CA -0.118 56.025 56.048 0.158 0.000 1.162 45 H CB -0.260 29.622 29.762 0.201 0.000 1.539 45 H HN -0.022 nan 8.280 nan 0.000 0.543 46 L N -0.015 121.356 121.223 0.246 0.000 2.046 46 L HA -0.173 4.167 4.340 0.000 0.000 0.208 46 L C 1.586 178.609 176.870 0.255 0.000 1.077 46 L CA 1.205 56.171 54.840 0.211 0.000 0.747 46 L CB -0.037 42.105 42.059 0.139 0.000 0.896 46 L HN 0.332 nan 8.230 nan 0.000 0.432 47 D N -0.530 120.010 120.400 0.233 0.000 2.144 47 D HA -0.240 4.401 4.640 0.000 0.000 0.199 47 D C 2.087 178.484 176.300 0.161 0.000 0.984 47 D CA 1.053 55.164 54.000 0.186 0.000 0.834 47 D CB -0.087 40.777 40.800 0.107 0.000 0.955 47 D HN 0.353 nan 8.370 nan 0.000 0.465 48 Q N -0.118 119.788 119.800 0.175 0.000 2.124 48 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 48 Q C 2.167 178.326 176.000 0.266 0.000 0.977 48 Q CA 0.768 56.691 55.803 0.200 0.000 0.850 48 Q CB -0.099 28.774 28.738 0.224 0.000 0.901 48 Q HN 0.173 nan 8.270 nan 0.000 0.429 49 L N 1.241 122.645 121.223 0.301 0.000 2.046 49 L HA -0.182 4.158 4.340 0.000 0.000 0.208 49 L C 1.979 178.850 176.870 0.002 0.000 1.077 49 L CA 1.960 56.861 54.840 0.102 0.000 0.747 49 L CB -0.896 41.117 42.059 -0.078 0.000 0.896 49 L HN 0.330 nan 8.230 nan 0.000 0.432 50 N N -0.573 118.191 118.700 0.107 0.000 2.069 50 N HA -0.238 4.502 4.740 0.000 0.000 0.191 50 N C 1.970 177.580 175.510 0.167 0.000 1.031 50 N CA 1.722 54.874 53.050 0.171 0.000 0.852 50 N CB -0.110 38.519 38.487 0.237 0.000 1.018 50 N HN 0.373 nan 8.380 nan 0.000 0.423 51 L N 1.329 122.623 121.223 0.119 0.000 2.046 51 L HA -0.076 4.264 4.340 0.000 0.000 0.208 51 L C 2.270 179.135 176.870 -0.008 0.000 1.077 51 L CA 1.194 56.066 54.840 0.054 0.000 0.747 51 L CB -0.695 41.398 42.059 0.055 0.000 0.896 51 L HN -0.038 nan 8.230 nan 0.000 0.432 52 V N -0.185 119.743 119.914 0.024 0.000 2.287 52 V HA -0.310 3.810 4.120 0.000 0.000 0.248 52 V C 2.473 178.508 176.094 -0.099 0.000 1.053 52 V CA 2.153 64.449 62.300 -0.007 0.000 1.027 52 V CB -0.561 31.303 31.823 0.068 0.000 0.646 52 V HN 0.450 nan 8.190 nan 0.000 0.447 53 L N -0.593 120.552 121.223 -0.130 0.000 2.478 53 L HA -0.025 4.315 4.340 0.000 0.000 0.223 53 L C 2.551 179.319 176.870 -0.169 0.000 1.140 53 L CA 0.741 55.484 54.840 -0.161 0.000 0.842 53 L CB -0.524 41.435 42.059 -0.168 0.000 0.953 53 L HN 0.258 nan 8.230 nan 0.000 0.452 54 R N 0.447 120.767 120.500 -0.300 0.000 2.073 54 R HA -0.161 4.179 4.340 0.000 0.000 0.234 54 R C 1.062 177.156 176.300 -0.344 0.000 1.134 54 R CA 1.846 57.540 56.100 -0.678 0.000 0.952 54 R CB 0.101 29.979 30.300 -0.704 0.000 0.850 54 R HN 0.309 nan 8.270 nan 0.000 0.433 55 D N -0.570 119.698 120.400 -0.219 0.000 2.379 55 D HA 0.109 4.749 4.640 0.000 0.000 0.208 55 D C -0.367 175.855 176.300 -0.129 0.000 1.065 55 D CA 0.272 54.182 54.000 -0.150 0.000 0.848 55 D CB 0.353 41.086 40.800 -0.112 0.000 0.949 55 D HN 0.177 nan 8.370 nan 0.000 0.509 56 N N -0.110 118.503 118.700 -0.144 0.000 2.258 56 N HA 0.153 4.893 4.740 0.000 0.000 0.299 56 N C 0.567 175.951 175.510 -0.211 0.000 1.047 56 N CA -0.171 52.791 53.050 -0.146 0.000 0.814 56 N CB 2.463 40.882 38.487 -0.113 0.000 1.413 56 N HN -0.275 nan 8.380 nan 0.000 0.478 57 T N 0.926 115.307 114.554 -0.288 0.000 2.708 57 T HA 0.034 4.384 4.350 0.000 0.000 0.266 57 T C 0.366 174.624 174.700 -0.736 0.000 1.037 57 T CA 1.515 63.277 62.100 -0.564 0.000 1.146 57 T CB -0.072 68.359 68.868 -0.728 0.000 0.865 57 T HN 0.393 nan 8.240 nan 0.000 0.435 58 F N -1.119 118.767 119.950 -0.106 0.000 2.594 58 F HA 0.501 5.028 4.527 0.000 0.000 0.335 58 F C 1.181 176.888 175.800 -0.155 0.000 1.058 58 F CA -1.117 56.836 58.000 -0.078 0.000 0.981 58 F CB 1.202 40.139 39.000 -0.104 0.000 1.289 58 F HN -0.210 nan 8.300 nan 0.000 0.490 59 I N 1.007 121.585 120.570 0.014 0.000 2.286 59 I HA -0.144 4.026 4.170 0.000 0.000 0.248 59 I C 1.476 177.552 176.117 -0.070 0.000 1.115 59 I CA 1.317 62.495 61.300 -0.205 0.000 1.392 59 I CB 0.179 37.919 38.000 -0.433 0.000 1.065 59 I HN 0.437 nan 8.210 nan 0.000 0.418 60 V N -2.573 117.318 119.914 -0.037 0.000 3.342 60 V HA 0.350 4.470 4.120 0.000 0.000 0.322 60 V C 0.675 176.684 176.094 -0.141 0.000 1.370 60 V CA 0.143 62.393 62.300 -0.082 0.000 1.170 60 V CB -0.531 31.200 31.823 -0.154 0.000 1.101 60 V HN 0.404 nan 8.190 nan 0.000 0.442 61 S N 0.685 116.343 115.700 -0.070 0.000 3.858 61 S HA -0.140 4.330 4.470 0.000 0.000 0.356 61 S C 0.537 175.100 174.600 -0.062 0.000 1.013 61 S CA 0.978 59.140 58.200 -0.063 0.000 1.083 61 S CB -2.168 60.989 63.200 -0.073 0.000 0.883 61 S HN 1.325 nan 8.310 nan 0.000 0.475 62 T N -1.598 112.928 114.554 -0.045 0.000 2.949 62 T HA 0.763 5.113 4.350 0.000 0.000 0.287 62 T C 0.967 175.719 174.700 0.088 0.000 1.034 62 T CA -1.138 60.910 62.100 -0.088 0.000 1.018 62 T CB 1.173 69.766 68.868 -0.459 0.000 1.135 62 T HN 0.119 nan 8.240 nan 0.000 0.532 63 L N 0.286 121.598 121.223 0.147 0.000 2.591 63 L HA 0.288 4.629 4.340 0.000 0.000 0.228 63 L C -0.289 176.800 176.870 0.365 0.000 1.133 63 L CA -0.130 54.876 54.840 0.276 0.000 0.880 63 L CB -0.560 41.653 42.059 0.257 0.000 1.033 63 L HN 0.723 nan 8.230 nan 0.000 0.450 64 Y N -3.094 117.231 120.300 0.042 0.000 2.597 64 Y HA 0.657 5.207 4.550 0.000 0.000 0.340 64 Y C -3.049 172.301 175.900 -0.916 0.000 1.097 64 Y CA -3.195 54.709 58.100 -0.327 0.000 1.037 64 Y CB 0.518 38.890 38.460 -0.147 0.000 1.305 64 Y HN -0.251 nan 8.280 nan 0.000 0.463 65 P HA 0.166 nan 4.420 nan 0.000 0.275 65 P C -0.379 176.760 177.300 -0.267 0.000 1.227 65 P CA 0.111 62.653 63.100 -0.930 0.000 0.781 65 P CB 1.598 32.984 31.700 -0.524 0.000 0.906 66 T N -2.186 112.268 114.554 -0.167 0.000 2.938 66 T HA 0.293 4.643 4.350 0.000 0.000 0.285 66 T C 1.478 176.244 174.700 0.110 0.000 1.028 66 T CA -0.230 61.895 62.100 0.041 0.000 1.005 66 T CB 0.558 69.475 68.868 0.083 0.000 1.157 66 T HN 0.327 nan 8.240 nan 0.000 0.550 67 S N -0.020 115.772 115.700 0.153 0.000 2.419 67 S HA -0.124 4.346 4.470 0.000 0.000 0.233 67 S C 1.846 176.601 174.600 0.259 0.000 1.016 67 S CA 1.400 59.733 58.200 0.222 0.000 0.974 67 S CB -1.479 61.845 63.200 0.206 0.000 0.786 67 S HN 0.802 nan 8.310 nan 0.000 0.492 68 T N 2.698 117.355 114.554 0.173 0.000 2.746 68 T HA -0.119 4.231 4.350 0.000 0.000 0.267 68 T C 1.448 176.264 174.700 0.194 0.000 1.039 68 T CA 1.580 63.776 62.100 0.160 0.000 1.142 68 T CB -0.596 68.370 68.868 0.163 0.000 0.866 68 T HN 0.510 nan 8.240 nan 0.000 0.444 69 D N 0.864 121.388 120.400 0.207 0.000 2.123 69 D HA -0.084 4.556 4.640 0.000 0.000 0.196 69 D C 2.280 178.787 176.300 0.346 0.000 0.992 69 D CA 1.021 55.238 54.000 0.361 0.000 0.833 69 D CB -0.192 40.803 40.800 0.325 0.000 0.954 69 D HN 0.235 nan 8.370 nan 0.000 0.455 70 V N 1.476 121.533 119.914 0.239 0.000 2.307 70 V HA -0.218 3.902 4.120 0.000 0.000 0.245 70 V C 2.309 178.562 176.094 0.264 0.000 1.045 70 V CA 1.521 63.944 62.300 0.205 0.000 1.024 70 V CB -0.696 31.205 31.823 0.129 0.000 0.651 70 V HN 0.306 nan 8.190 nan 0.000 0.449 71 H N -0.456 118.715 119.070 0.167 0.000 2.353 71 H HA -0.114 4.442 4.556 0.000 0.000 0.300 71 H C 2.406 177.833 175.328 0.165 0.000 1.090 71 H CA 1.874 58.009 56.048 0.146 0.000 1.327 71 H CB -0.076 29.760 29.762 0.123 0.000 1.383 71 H HN 0.309 nan 8.280 nan 0.000 0.508 72 V N 1.177 121.285 119.914 0.323 0.000 2.343 72 V HA -0.253 3.867 4.120 0.000 0.000 0.247 72 V C 2.296 178.616 176.094 0.375 0.000 1.051 72 V CA 1.753 64.209 62.300 0.259 0.000 1.036 72 V CB -0.804 31.064 31.823 0.074 0.000 0.654 72 V HN 0.254 nan 8.190 nan 0.000 0.451 73 F N 1.346 121.489 119.950 0.321 0.000 2.126 73 F HA -0.215 4.312 4.527 0.000 0.000 0.299 73 F C 2.445 178.270 175.800 0.041 0.000 1.096 73 F CA 2.296 60.366 58.000 0.118 0.000 1.255 73 F CB -0.284 38.571 39.000 -0.242 0.000 0.997 73 F HN 0.208 nan 8.300 nan 0.000 0.479 74 E N -0.315 119.867 120.200 -0.029 0.000 2.160 74 E HA -0.185 4.165 4.350 0.000 0.000 0.195 74 E C 2.039 178.545 176.600 -0.157 0.000 0.991 74 E CA 1.654 57.962 56.400 -0.153 0.000 0.810 74 E CB -0.092 29.585 29.700 -0.038 0.000 0.742 74 E HN 0.375 nan 8.360 nan 0.000 0.466 75 V N 0.181 120.065 119.914 -0.050 0.000 2.500 75 V HA -0.039 4.081 4.120 0.000 0.000 0.243 75 V C 2.196 178.263 176.094 -0.045 0.000 1.039 75 V CA 1.353 63.639 62.300 -0.022 0.000 1.053 75 V CB -0.133 31.720 31.823 0.051 0.000 0.695 75 V HN 0.373 nan 8.190 nan 0.000 0.463 76 A N 0.173 122.981 122.820 -0.021 0.000 1.929 76 A HA -0.117 4.203 4.320 0.000 0.000 0.216 76 A C 2.110 179.642 177.584 -0.087 0.000 1.176 76 A CA 1.704 53.746 52.037 0.008 0.000 0.628 76 A CB -0.486 18.622 19.000 0.181 0.000 0.816 76 A HN 0.428 nan 8.150 nan 0.000 0.444 77 L N 0.885 121.937 121.223 -0.284 0.000 1.989 77 L HA -0.077 4.263 4.340 0.000 0.000 0.211 77 L C -0.782 175.979 176.870 -0.183 0.000 1.071 77 L CA 2.755 57.396 54.840 -0.331 0.000 0.749 77 L CB -1.292 40.328 42.059 -0.731 0.000 0.890 77 L HN 0.191 nan 8.230 nan 0.000 0.431 78 P HA -0.148 nan 4.420 nan 0.000 0.218 78 P C 2.229 179.487 177.300 -0.071 0.000 1.149 78 P CA 1.512 64.551 63.100 -0.101 0.000 0.817 78 P CB -0.043 31.602 31.700 -0.091 0.000 0.785 79 L N -0.971 120.208 121.223 -0.072 0.000 2.027 79 L HA -0.119 4.221 4.340 0.000 0.000 0.206 79 L C 2.545 179.363 176.870 -0.086 0.000 1.074 79 L CA 1.148 55.951 54.840 -0.062 0.000 0.745 79 L CB -0.781 41.245 42.059 -0.055 0.000 0.898 79 L HN -0.112 nan 8.230 nan 0.000 0.433 80 I N 0.008 120.518 120.570 -0.102 0.000 2.315 80 I HA -0.250 3.920 4.170 0.000 0.000 0.248 80 I C 2.477 178.570 176.117 -0.041 0.000 1.117 80 I CA 1.392 62.623 61.300 -0.116 0.000 1.404 80 I CB -0.899 37.051 38.000 -0.083 0.000 1.071 80 I HN 0.276 nan 8.210 nan 0.000 0.419 81 K N 0.542 120.925 120.400 -0.029 0.000 2.032 81 K HA -0.265 4.055 4.320 0.000 0.000 0.209 81 K C 1.781 178.380 176.600 -0.001 0.000 1.048 81 K CA 2.186 58.471 56.287 -0.003 0.000 0.927 81 K CB -0.181 32.309 32.500 -0.018 0.000 0.712 81 K HN 0.238 nan 8.250 nan 0.000 0.441 82 D N 0.305 120.694 120.400 -0.017 0.000 2.178 82 D HA -0.100 4.540 4.640 0.000 0.000 0.202 82 D C 1.849 178.146 176.300 -0.005 0.000 0.974 82 D CA 0.682 54.676 54.000 -0.011 0.000 0.841 82 D CB 0.137 40.928 40.800 -0.015 0.000 0.953 82 D HN 0.076 nan 8.370 nan 0.000 0.478 83 L N -0.405 120.810 121.223 -0.013 0.000 2.017 83 L HA -0.153 4.187 4.340 0.000 0.000 0.208 83 L C 2.486 179.371 176.870 0.025 0.000 1.073 83 L CA 0.639 55.483 54.840 0.007 0.000 0.745 83 L CB -0.334 41.711 42.059 -0.025 0.000 0.894 83 L HN 0.057 nan 8.230 nan 0.000 0.432 84 V N -0.062 119.870 119.914 0.030 0.000 2.295 84 V HA -0.307 3.813 4.120 0.000 0.000 0.246 84 V C 2.712 178.807 176.094 0.001 0.000 1.049 84 V CA 1.880 64.195 62.300 0.024 0.000 1.024 84 V CB -0.938 30.944 31.823 0.099 0.000 0.648 84 V HN 0.498 nan 8.190 nan 0.000 0.447 85 A N 0.422 123.249 122.820 0.011 0.000 1.972 85 A HA -0.165 4.155 4.320 0.000 0.000 0.219 85 A C 2.326 179.908 177.584 -0.002 0.000 1.169 85 A CA 2.115 54.155 52.037 0.005 0.000 0.635 85 A CB -0.501 18.503 19.000 0.006 0.000 0.810 85 A HN 0.701 nan 8.150 nan 0.000 0.446 86 S N -1.157 114.543 115.700 -0.001 0.000 2.557 86 S HA 0.231 4.702 4.470 0.000 0.000 0.223 86 S C 0.703 175.301 174.600 -0.004 0.000 0.969 86 S CA 0.453 58.652 58.200 -0.001 0.000 0.927 86 S CB -0.515 62.687 63.200 0.004 0.000 0.806 86 S HN 0.382 nan 8.310 nan 0.000 0.489 87 S N 1.663 117.356 115.700 -0.013 0.000 2.549 87 S HA 0.188 4.658 4.470 0.000 0.000 0.286 87 S C 1.152 175.736 174.600 -0.027 0.000 1.314 87 S CA -0.463 57.724 58.200 -0.021 0.000 1.062 87 S CB 0.404 63.570 63.200 -0.057 0.000 0.865 87 S HN 0.391 nan 8.310 nan 0.000 0.498 88 K N 2.464 122.852 120.400 -0.021 0.000 2.432 88 K HA 0.048 4.368 4.320 0.000 0.000 0.196 88 K C -0.139 176.440 176.600 -0.035 0.000 1.038 88 K CA 0.562 56.835 56.287 -0.022 0.000 0.986 88 K CB -0.256 32.236 32.500 -0.014 0.000 0.782 88 K HN 0.734 nan 8.250 nan 0.000 0.485 89 D N -0.858 119.510 120.400 -0.053 0.000 2.369 89 D HA 0.048 4.688 4.640 0.000 0.000 0.212 89 D C 0.490 176.712 176.300 -0.130 0.000 1.326 89 D CA -0.190 53.767 54.000 -0.073 0.000 0.933 89 D CB 1.038 41.806 40.800 -0.054 0.000 1.516 89 D HN -0.321 nan 8.370 nan 0.000 0.557 90 V N 4.145 123.944 119.914 -0.191 0.000 2.427 90 V HA -0.161 3.959 4.120 0.000 0.000 0.248 90 V C 2.417 178.172 176.094 -0.566 0.000 1.051 90 V CA 1.738 63.799 62.300 -0.398 0.000 1.048 90 V CB -0.368 31.197 31.823 -0.429 0.000 0.666 90 V HN 0.591 nan 8.190 nan 0.000 0.456 91 K N 0.955 121.179 120.400 -0.294 0.000 2.063 91 K HA -0.220 4.100 4.320 0.000 0.000 0.208 91 K C 2.421 178.977 176.600 -0.072 0.000 1.048 91 K CA 1.932 58.144 56.287 -0.126 0.000 0.928 91 K CB -0.260 32.227 32.500 -0.022 0.000 0.713 91 K HN 0.609 nan 8.250 nan 0.000 0.442 92 S N -0.516 115.134 115.700 -0.084 0.000 2.402 92 S HA -0.110 4.360 4.470 0.000 0.000 0.229 92 S C 1.878 176.445 174.600 -0.056 0.000 1.021 92 S CA 1.622 59.788 58.200 -0.056 0.000 0.974 92 S CB -0.563 62.606 63.200 -0.052 0.000 0.800 92 S HN 0.324 nan 8.310 nan 0.000 0.484 93 T N 1.301 115.811 114.554 -0.072 0.000 2.737 93 T HA -0.021 4.329 4.350 0.000 0.000 0.265 93 T C 1.439 176.241 174.700 0.170 0.000 1.038 93 T CA 1.503 63.625 62.100 0.037 0.000 1.144 93 T CB -0.561 68.318 68.868 0.017 0.000 0.866 93 T HN 0.452 nan 8.240 nan 0.000 0.434 94 Y N 2.181 122.525 120.300 0.072 0.000 2.165 94 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 94 Y C 3.123 179.022 175.900 -0.001 0.000 1.155 94 Y CA 1.071 59.205 58.100 0.057 0.000 1.164 94 Y CB -1.769 36.711 38.460 0.034 0.000 0.978 94 Y HN 0.392 nan 8.280 nan 0.000 0.513 95 T N -4.238 110.387 114.554 0.119 0.000 2.951 95 T HA -0.106 4.245 4.350 0.000 0.000 0.268 95 T C 1.718 176.363 174.700 -0.093 0.000 1.073 95 T CA 1.653 63.757 62.100 0.006 0.000 1.134 95 T CB -0.708 68.158 68.868 -0.003 0.000 0.884 95 T HN 0.251 nan 8.240 nan 0.000 0.479 96 T N 0.369 114.822 114.554 -0.167 0.000 3.014 96 T HA 0.123 4.473 4.350 0.000 0.000 0.263 96 T C 0.200 174.571 174.700 -0.548 0.000 1.078 96 T CA 0.614 62.462 62.100 -0.419 0.000 1.135 96 T CB -0.270 68.228 68.868 -0.618 0.000 0.895 96 T HN 0.641 nan 8.240 nan 0.000 0.480 97 Y N 0.095 120.398 120.300 0.006 0.000 2.672 97 Y HA 0.435 4.985 4.550 0.000 0.000 0.272 97 Y C 1.675 177.539 175.900 -0.060 0.000 1.055 97 Y CA -0.894 57.209 58.100 0.005 0.000 1.151 97 Y CB 0.178 38.679 38.460 0.067 0.000 1.190 97 Y HN -0.092 nan 8.280 nan 0.000 0.574 98 R N -0.180 120.235 120.500 -0.142 0.000 2.103 98 R HA -0.173 4.167 4.340 0.000 0.000 0.242 98 R C 1.440 177.600 176.300 -0.234 0.000 1.142 98 R CA 1.881 57.824 56.100 -0.262 0.000 0.960 98 R CB -0.060 29.954 30.300 -0.477 0.000 0.858 98 R HN 0.509 nan 8.270 nan 0.000 0.439 99 H N -0.392 118.740 119.070 0.104 0.000 2.384 99 H HA 0.022 4.578 4.556 0.000 0.000 0.300 99 H C 2.254 177.659 175.328 0.128 0.000 1.057 99 H CA 1.037 57.132 56.048 0.077 0.000 1.370 99 H CB -0.220 29.556 29.762 0.022 0.000 1.417 99 H HN 0.189 nan 8.280 nan 0.000 0.527 100 I N 1.103 121.807 120.570 0.222 0.000 2.194 100 I HA -0.292 3.878 4.170 0.000 0.000 0.246 100 I C 2.435 178.765 176.117 0.355 0.000 1.093 100 I CA 1.249 62.717 61.300 0.280 0.000 1.355 100 I CB -0.359 37.779 38.000 0.231 0.000 1.046 100 I HN 0.119 nan 8.210 nan 0.000 0.413 101 L N 0.189 121.549 121.223 0.228 0.000 2.093 101 L HA -0.197 4.143 4.340 0.000 0.000 0.208 101 L C 2.817 179.787 176.870 0.167 0.000 1.085 101 L CA 1.170 56.112 54.840 0.170 0.000 0.755 101 L CB -0.612 41.495 42.059 0.079 0.000 0.904 101 L HN 0.278 nan 8.230 nan 0.000 0.435 102 R N -0.170 120.434 120.500 0.173 0.000 2.083 102 R HA -0.263 4.077 4.340 0.000 0.000 0.237 102 R C 2.276 178.721 176.300 0.241 0.000 1.137 102 R CA 2.245 58.444 56.100 0.165 0.000 0.951 102 R CB -0.529 29.863 30.300 0.153 0.000 0.851 102 R HN 0.449 nan 8.270 nan 0.000 0.434 103 W N 0.996 122.341 121.300 0.075 0.000 2.418 103 W HA -0.026 4.634 4.660 0.000 0.000 0.292 103 W C 1.656 178.266 176.519 0.152 0.000 1.213 103 W CA 1.002 58.402 57.345 0.091 0.000 1.283 103 W CB -0.124 29.366 29.460 0.051 0.000 1.119 103 W HN 0.020 nan 8.180 nan 0.000 0.542 104 I N 0.655 121.366 120.570 0.236 0.000 2.179 104 I HA -0.315 3.856 4.170 0.000 0.000 0.242 104 I C 2.289 178.422 176.117 0.027 0.000 1.088 104 I CA 1.972 63.341 61.300 0.115 0.000 1.357 104 I CB -0.701 37.455 38.000 0.259 0.000 1.051 104 I HN -0.052 nan 8.210 nan 0.000 0.409 105 D N 0.207 120.643 120.400 0.059 0.000 2.123 105 D HA -0.269 4.371 4.640 0.000 0.000 0.196 105 D C 2.027 178.301 176.300 -0.043 0.000 0.992 105 D CA 1.465 55.473 54.000 0.013 0.000 0.833 105 D CB -0.205 40.613 40.800 0.030 0.000 0.954 105 D HN 0.350 nan 8.370 nan 0.000 0.455 106 Y N 0.318 120.546 120.300 -0.121 0.000 2.070 106 Y HA -0.236 4.314 4.550 0.000 0.000 0.280 106 Y C 2.322 178.046 175.900 -0.293 0.000 1.148 106 Y CA 1.908 59.920 58.100 -0.146 0.000 1.125 106 Y CB -0.204 38.214 38.460 -0.070 0.000 0.975 106 Y HN -0.064 nan 8.280 nan 0.000 0.492 107 M N 0.463 119.835 119.600 -0.380 0.000 2.229 107 M HA -0.195 4.286 4.480 0.000 0.000 0.264 107 M C 2.091 177.907 176.300 -0.806 0.000 1.063 107 M CA 1.820 56.635 55.300 -0.808 0.000 1.114 107 M CB -1.279 30.308 32.600 -1.689 0.000 1.387 107 M HN 0.604 nan 8.290 nan 0.000 0.420 108 Q N -0.569 118.925 119.800 -0.510 0.000 2.311 108 Q HA -0.074 4.266 4.340 0.000 0.000 0.203 108 Q C 1.184 177.081 176.000 -0.173 0.000 0.954 108 Q CA 1.377 57.070 55.803 -0.183 0.000 0.885 108 Q CB -0.425 28.374 28.738 0.102 0.000 0.963 108 Q HN 0.518 nan 8.270 nan 0.000 0.471 109 N N 0.633 119.192 118.700 -0.235 0.000 2.290 109 N HA -0.031 4.709 4.740 0.000 0.000 0.179 109 N C 1.581 176.930 175.510 -0.268 0.000 1.016 109 N CA 0.590 53.506 53.050 -0.222 0.000 0.871 109 N CB 0.028 38.381 38.487 -0.224 0.000 0.987 109 N HN 0.115 nan 8.380 nan 0.000 0.431 110 L N 0.791 121.784 121.223 -0.385 0.000 2.012 110 L HA -0.063 4.277 4.340 0.000 0.000 0.210 110 L C 1.311 178.051 176.870 -0.217 0.000 1.073 110 L CA 1.693 56.330 54.840 -0.338 0.000 0.748 110 L CB -0.192 41.648 42.059 -0.366 0.000 0.891 110 L HN 0.199 nan 8.230 nan 0.000 0.431 111 L N -0.864 120.228 121.223 -0.218 0.000 2.592 111 L HA 0.122 4.462 4.340 0.000 0.000 0.227 111 L C 0.354 177.173 176.870 -0.084 0.000 1.127 111 L CA -0.040 54.719 54.840 -0.135 0.000 0.884 111 L CB -0.367 41.615 42.059 -0.129 0.000 1.065 111 L HN 0.267 nan 8.230 nan 0.000 0.457 112 E N 0.359 120.502 120.200 -0.095 0.000 2.210 112 E HA -0.180 4.170 4.350 0.000 0.000 0.201 112 E C -0.179 176.403 176.600 -0.029 0.000 1.339 112 E CA -0.163 56.200 56.400 -0.062 0.000 0.699 112 E CB -1.305 28.362 29.700 -0.056 0.000 1.126 112 E HN 0.139 nan 8.360 nan 0.000 0.355 113 V N 1.704 121.612 119.914 -0.010 0.000 2.763 113 V HA -0.027 4.093 4.120 0.000 0.000 0.306 113 V C 1.228 177.328 176.094 0.009 0.000 1.059 113 V CA 0.710 63.026 62.300 0.027 0.000 1.138 113 V CB 1.372 33.248 31.823 0.088 0.000 0.940 113 V HN 0.532 nan 8.190 nan 0.000 0.489 114 S N 3.415 119.119 115.700 0.007 0.000 2.566 114 S HA 0.030 4.501 4.470 0.000 0.000 0.280 114 S C 1.646 176.246 174.600 0.001 0.000 1.343 114 S CA 0.065 58.265 58.200 -0.001 0.000 1.036 114 S CB 0.886 64.084 63.200 -0.002 0.000 0.866 114 S HN 1.380 nan 8.310 nan 0.000 0.526 115 S N 2.346 118.044 115.700 -0.003 0.000 2.426 115 S HA -0.345 4.125 4.470 0.000 0.000 0.259 115 S C 1.979 176.580 174.600 0.001 0.000 1.096 115 S CA 2.581 60.779 58.200 -0.002 0.000 1.219 115 S CB -2.451 60.747 63.200 -0.003 0.000 1.124 115 S HN 1.448 nan 8.310 nan 0.000 0.436 116 T N -1.574 112.980 114.554 -0.000 0.000 2.995 116 T HA 0.011 4.361 4.350 0.000 0.000 0.269 116 T C 1.351 176.050 174.700 -0.002 0.000 1.091 116 T CA 1.263 63.363 62.100 -0.000 0.000 1.128 116 T CB -0.492 68.374 68.868 -0.002 0.000 0.891 116 T HN 0.450 nan 8.240 nan 0.000 0.492 117 D N 0.885 121.284 120.400 -0.003 0.000 2.305 117 D HA 0.140 4.780 4.640 0.000 0.000 0.206 117 D C 0.812 177.110 176.300 -0.004 0.000 0.974 117 D CA 0.380 54.375 54.000 -0.009 0.000 0.871 117 D CB 0.086 40.879 40.800 -0.011 0.000 0.947 117 D HN 0.483 nan 8.370 nan 0.000 0.516 118 K N 0.783 121.189 120.400 0.011 0.000 2.380 118 K HA 0.094 4.414 4.320 0.000 0.000 0.267 118 K C -0.048 176.566 176.600 0.023 0.000 0.990 118 K CA -0.510 55.793 56.287 0.026 0.000 0.946 118 K CB 0.892 33.405 32.500 0.023 0.000 0.937 118 K HN -0.069 nan 8.250 nan 0.000 0.491 119 L N 2.737 123.981 121.223 0.035 0.000 2.281 119 L HA 0.100 4.440 4.340 0.000 0.000 0.285 119 L C -0.496 176.394 176.870 0.034 0.000 1.074 119 L CA 0.494 55.357 54.840 0.039 0.000 0.817 119 L CB 0.671 42.761 42.059 0.052 0.000 1.168 119 L HN 0.483 nan 8.230 nan 0.000 0.434 120 E N 6.499 126.720 120.200 0.036 0.000 2.089 120 E HA 0.315 4.665 4.350 0.000 0.000 0.284 120 E C -0.805 175.805 176.600 0.016 0.000 1.023 120 E CA -0.214 56.200 56.400 0.022 0.000 0.819 120 E CB 0.739 30.454 29.700 0.025 0.000 1.076 120 E HN 0.538 nan 8.360 nan 0.000 0.396 121 I N 0.296 120.846 120.570 -0.033 0.000 2.359 121 I HA 0.544 4.714 4.170 0.000 0.000 0.294 121 I C 0.252 176.296 176.117 -0.123 0.000 0.987 121 I CA -0.541 60.681 61.300 -0.130 0.000 1.225 121 I CB 0.975 38.865 38.000 -0.183 0.000 1.366 121 I HN 0.435 nan 8.210 nan 0.000 0.466 122 N N 0.000 118.606 118.700 -0.156 0.000 1.763 122 N HA 0.000 4.740 4.740 0.000 0.000 0.220 122 N CA 0.000 53.019 53.050 -0.051 0.000 0.885 122 N CB 0.000 38.500 38.487 0.022 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667