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 1kir_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG LVAPSQSLSI TcTVSGFSLT GYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGNTDYN SALKSRLSIS KDNSKSQVFL KMNSLHTDDT ARYYcARERD DATA SEQUENCE YRLDYWGQGT TLTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.928 176.000 -0.120 0.000 1.003 1 Q CA 0.000 55.755 55.803 -0.081 0.000 1.022 1 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 2 V N 4.871 124.633 119.914 -0.253 0.000 2.479 2 V HA 0.356 4.479 4.120 0.006 0.000 0.281 2 V C 0.315 176.296 176.094 -0.188 0.000 1.031 2 V CA 0.571 62.694 62.300 -0.294 0.000 1.038 2 V CB 0.753 32.052 31.823 -0.873 0.000 0.981 2 V HN 0.779 nan 8.190 nan 0.000 0.478 3 Q N 5.367 125.152 119.800 -0.026 0.000 2.377 3 Q HA 0.731 5.074 4.340 0.006 0.000 0.279 3 Q C -1.994 174.037 176.000 0.052 0.000 1.049 3 Q CA -1.031 54.786 55.803 0.024 0.000 0.825 3 Q CB 2.699 31.445 28.738 0.013 0.000 1.401 3 Q HN 0.453 nan 8.270 nan 0.000 0.404 4 L N 1.318 122.579 121.223 0.063 0.000 2.385 4 L HA 0.490 4.834 4.340 0.006 0.000 0.273 4 L C -0.631 176.255 176.870 0.025 0.000 0.990 4 L CA -0.250 54.604 54.840 0.024 0.000 0.821 4 L CB 2.263 44.328 42.059 0.009 0.000 1.279 4 L HN 0.602 nan 8.230 nan 0.000 0.412 5 Q N 2.015 121.814 119.800 -0.002 0.000 2.323 5 Q HA 0.575 4.918 4.340 0.006 0.000 0.271 5 Q C -1.258 174.759 176.000 0.028 0.000 1.048 5 Q CA -0.938 54.878 55.803 0.023 0.000 0.792 5 Q CB 2.922 31.671 28.738 0.018 0.000 1.280 5 Q HN 0.446 nan 8.270 nan 0.000 0.441 6 E N 0.974 121.214 120.200 0.066 0.000 2.250 6 E HA 0.590 4.944 4.350 0.006 0.000 0.269 6 E C -0.916 175.742 176.600 0.097 0.000 1.018 6 E CA -0.540 55.931 56.400 0.118 0.000 0.873 6 E CB 1.562 31.372 29.700 0.184 0.000 1.134 6 E HN 0.549 nan 8.360 nan 0.000 0.403 7 S N -0.381 115.387 115.700 0.114 0.000 2.592 7 S HA 0.801 5.275 4.470 0.006 0.000 0.275 7 S C -0.344 174.297 174.600 0.068 0.000 1.169 7 S CA -0.694 57.552 58.200 0.076 0.000 0.958 7 S CB 1.303 64.542 63.200 0.064 0.000 1.095 7 S HN 0.643 nan 8.310 nan 0.000 0.471 8 G N 1.542 110.363 108.800 0.034 0.000 2.921 8 G HA2 0.790 4.753 3.960 0.006 0.000 0.291 8 G HA3 0.790 4.753 3.960 0.006 0.000 0.291 8 G C -2.067 172.826 174.900 -0.012 0.000 1.370 8 G CA -1.187 43.910 45.100 -0.005 0.000 0.847 8 G HN 0.570 nan 8.290 nan 0.000 0.532 9 P HA 0.142 nan 4.420 nan 0.000 0.235 9 P C 1.425 178.713 177.300 -0.020 0.000 1.177 9 P CA 1.430 64.514 63.100 -0.027 0.000 0.785 9 P CB 0.731 32.406 31.700 -0.042 0.000 0.885 10 G N 0.675 109.463 108.800 -0.021 0.000 3.444 10 G HA2 -0.279 3.684 3.960 0.006 0.000 0.222 10 G HA3 -0.279 3.684 3.960 0.006 0.000 0.222 10 G C -0.242 174.656 174.900 -0.004 0.000 1.358 10 G CA 0.280 45.377 45.100 -0.005 0.000 0.880 10 G HN 0.594 nan 8.290 nan 0.000 0.555 11 L N 0.967 122.184 121.223 -0.009 0.000 2.438 11 L HA 0.792 5.135 4.340 0.006 0.000 0.270 11 L C -0.126 176.736 176.870 -0.014 0.000 0.972 11 L CA -0.561 54.276 54.840 -0.005 0.000 0.831 11 L CB 2.267 44.326 42.059 0.001 0.000 1.273 11 L HN 1.185 nan 8.230 nan 0.000 0.405 12 V N 1.739 121.645 119.914 -0.014 0.000 3.078 12 V HA 1.055 5.178 4.120 0.006 0.000 0.311 12 V C -0.221 175.868 176.094 -0.008 0.000 1.138 12 V CA -0.284 62.004 62.300 -0.019 0.000 1.007 12 V CB 1.179 32.979 31.823 -0.038 0.000 1.045 12 V HN 1.085 nan 8.190 nan 0.000 0.432 13 A N 2.131 124.947 122.820 -0.008 0.000 2.311 13 A HA 0.921 5.245 4.320 0.006 0.000 0.334 13 A C -1.619 175.966 177.584 0.001 0.000 1.139 13 A CA -1.933 50.104 52.037 -0.001 0.000 0.830 13 A CB 1.268 20.266 19.000 -0.004 0.000 1.234 13 A HN 0.742 nan 8.150 nan 0.000 0.483 14 P HA -0.102 nan 4.420 nan 0.000 0.223 14 P C 0.815 178.116 177.300 0.003 0.000 1.144 14 P CA 1.361 64.470 63.100 0.015 0.000 0.783 14 P CB 0.039 31.744 31.700 0.008 0.000 0.771 15 S N -1.264 114.433 115.700 -0.005 0.000 2.603 15 S HA 0.006 4.479 4.470 0.006 0.000 0.229 15 S C 0.827 175.419 174.600 -0.013 0.000 0.972 15 S CA 0.411 58.605 58.200 -0.010 0.000 0.935 15 S CB -0.371 62.822 63.200 -0.010 0.000 0.769 15 S HN 0.351 nan 8.310 nan 0.000 0.536 16 Q N 0.132 119.924 119.800 -0.014 0.000 2.552 16 Q HA 0.573 4.917 4.340 0.006 0.000 0.289 16 Q C -1.026 174.957 176.000 -0.028 0.000 1.097 16 Q CA -0.570 55.219 55.803 -0.023 0.000 0.812 16 Q CB 1.718 30.439 28.738 -0.028 0.000 1.460 16 Q HN 0.023 nan 8.270 nan 0.000 0.452 17 S N 0.995 116.671 115.700 -0.040 0.000 2.498 17 S HA 0.421 4.895 4.470 0.006 0.000 0.317 17 S C -1.233 173.323 174.600 -0.074 0.000 1.090 17 S CA -0.582 57.587 58.200 -0.053 0.000 1.089 17 S CB 0.660 63.830 63.200 -0.051 0.000 0.997 17 S HN 0.418 nan 8.310 nan 0.000 0.470 18 L N 3.549 124.712 121.223 -0.099 0.000 2.380 18 L HA 0.570 4.913 4.340 0.006 0.000 0.273 18 L C 0.058 176.837 176.870 -0.152 0.000 1.138 18 L CA 0.576 55.332 54.840 -0.139 0.000 0.832 18 L CB 1.267 43.207 42.059 -0.198 0.000 1.124 18 L HN 0.582 nan 8.230 nan 0.000 0.454 19 S N 5.771 121.390 115.700 -0.135 0.000 2.707 19 S HA 0.675 5.148 4.470 0.006 0.000 0.303 19 S C -0.699 173.846 174.600 -0.093 0.000 1.132 19 S CA -0.626 57.510 58.200 -0.107 0.000 1.046 19 S CB 0.233 63.397 63.200 -0.060 0.000 1.004 19 S HN 0.525 nan 8.310 nan 0.000 0.483 20 I N 3.573 124.059 120.570 -0.141 0.000 2.493 20 I HA 0.435 4.608 4.170 0.006 0.000 0.298 20 I C 0.135 176.325 176.117 0.121 0.000 0.998 20 I CA -0.553 60.700 61.300 -0.079 0.000 1.137 20 I CB 2.461 40.313 38.000 -0.247 0.000 1.310 20 I HN 0.420 nan 8.210 nan 0.000 0.445 21 T N 3.533 118.218 114.554 0.219 0.000 2.888 21 T HA 0.348 4.702 4.350 0.006 0.000 0.284 21 T C -1.090 173.746 174.700 0.227 0.000 1.017 21 T CA -0.444 61.788 62.100 0.220 0.000 1.022 21 T CB 1.598 70.580 68.868 0.190 0.000 1.013 21 T HN 0.669 nan 8.240 nan 0.000 0.465 22 c N 3.492 122.129 118.600 0.062 0.000 2.407 22 c HA 0.613 5.186 4.570 0.006 0.000 0.328 22 c C -0.069 173.925 174.090 -0.159 0.000 1.137 22 c CA -0.376 55.913 56.329 -0.066 0.000 1.390 22 c CB -0.891 41.441 42.510 -0.298 0.000 1.989 22 c HN 0.924 nan 8.230 nan 0.000 0.432 23 T N 5.589 120.079 114.554 -0.107 0.000 2.767 23 T HA 0.540 4.894 4.350 0.006 0.000 0.288 23 T C 0.148 174.772 174.700 -0.127 0.000 0.963 23 T CA -0.283 61.745 62.100 -0.120 0.000 1.019 23 T CB 1.100 69.928 68.868 -0.066 0.000 0.923 23 T HN 1.060 nan 8.240 nan 0.000 0.468 24 V N 0.924 120.721 119.914 -0.195 0.000 2.919 24 V HA 1.023 5.147 4.120 0.006 0.000 0.316 24 V C -0.432 175.475 176.094 -0.311 0.000 1.077 24 V CA -0.902 61.252 62.300 -0.244 0.000 0.977 24 V CB 2.010 33.588 31.823 -0.408 0.000 1.039 24 V HN 1.014 nan 8.190 nan 0.000 0.441 25 S N 0.428 115.957 115.700 -0.284 0.000 2.537 25 S HA 0.817 5.291 4.470 0.006 0.000 0.271 25 S C 0.367 174.868 174.600 -0.166 0.000 1.148 25 S CA 0.191 58.246 58.200 -0.241 0.000 0.868 25 S CB 1.113 64.235 63.200 -0.130 0.000 1.115 25 S HN 2.790 nan 8.310 nan 0.000 0.461 26 G N 0.401 109.117 108.800 -0.141 0.000 2.176 26 G HA2 -0.003 3.960 3.960 0.006 0.000 0.232 26 G HA3 -0.003 3.960 3.960 0.006 0.000 0.232 26 G C -0.232 174.698 174.900 0.050 0.000 0.986 26 G CA 0.415 45.489 45.100 -0.045 0.000 0.643 26 G HN 2.085 nan 8.290 nan 0.000 0.522 27 F N -0.860 119.002 119.950 -0.145 0.000 2.741 27 F HA 0.827 5.357 4.527 0.006 0.000 0.311 27 F C -0.440 175.354 175.800 -0.011 0.000 1.149 27 F CA -1.093 56.847 58.000 -0.099 0.000 0.930 27 F CB 0.981 39.785 39.000 -0.327 0.000 1.312 27 F HN 0.384 nan 8.300 nan 0.000 0.450 28 S N 1.226 117.052 115.700 0.209 0.000 2.554 28 S HA 0.489 4.963 4.470 0.006 0.000 0.278 28 S C 0.613 175.350 174.600 0.228 0.000 1.242 28 S CA -0.756 57.501 58.200 0.094 0.000 1.051 28 S CB 0.808 64.080 63.200 0.120 0.000 0.986 28 S HN 0.789 nan 8.310 nan 0.000 0.502 29 L N 3.542 124.793 121.223 0.047 0.000 2.465 29 L HA 0.009 4.352 4.340 0.006 0.000 0.224 29 L C 2.447 179.398 176.870 0.135 0.000 1.145 29 L CA 1.139 56.047 54.840 0.113 0.000 0.834 29 L CB -0.717 41.345 42.059 0.005 0.000 0.944 29 L HN 0.870 nan 8.230 nan 0.000 0.451 30 T N -4.896 109.720 114.554 0.103 0.000 3.067 30 T HA 0.037 4.390 4.350 0.006 0.000 0.257 30 T C 1.680 176.404 174.700 0.041 0.000 1.105 30 T CA 0.683 62.826 62.100 0.071 0.000 1.104 30 T CB 0.112 69.007 68.868 0.044 0.000 0.925 30 T HN 0.306 nan 8.240 nan 0.000 0.498 31 G N -0.650 108.175 108.800 0.041 0.000 2.986 31 G HA2 0.422 4.386 3.960 0.006 0.000 0.213 31 G HA3 0.422 4.386 3.960 0.006 0.000 0.213 31 G C -0.320 174.241 174.900 -0.566 0.000 1.156 31 G CA -0.266 44.707 45.100 -0.211 0.000 0.763 31 G HN 0.525 nan 8.290 nan 0.000 0.547 32 Y N -1.551 118.804 120.300 0.091 0.000 2.615 32 Y HA 0.602 5.156 4.550 0.006 0.000 0.341 32 Y C 0.571 176.466 175.900 -0.007 0.000 1.089 32 Y CA -1.068 57.037 58.100 0.008 0.000 1.049 32 Y CB 1.233 39.640 38.460 -0.088 0.000 1.296 32 Y HN 0.079 nan 8.280 nan 0.000 0.470 33 G N 0.165 108.984 108.800 0.032 0.000 2.462 33 G HA2 0.586 4.550 3.960 0.006 0.000 0.319 33 G HA3 0.586 4.550 3.960 0.006 0.000 0.319 33 G C -1.659 173.139 174.900 -0.169 0.000 1.171 33 G CA -0.714 44.302 45.100 -0.140 0.000 0.920 33 G HN 0.401 nan 8.290 nan 0.000 0.499 34 V N 1.544 121.321 119.914 -0.228 0.000 2.525 34 V HA 0.326 4.449 4.120 0.006 0.000 0.299 34 V C -0.358 175.510 176.094 -0.377 0.000 1.034 34 V CA -1.014 61.108 62.300 -0.296 0.000 0.863 34 V CB 1.431 33.098 31.823 -0.261 0.000 0.999 34 V HN 0.743 nan 8.190 nan 0.000 0.423 35 N N 2.844 121.286 118.700 -0.431 0.000 2.466 35 N HA 0.501 5.244 4.740 0.006 0.000 0.294 35 N C -1.469 173.763 175.510 -0.463 0.000 1.129 35 N CA -0.523 52.305 53.050 -0.370 0.000 0.931 35 N CB 2.123 40.475 38.487 -0.225 0.000 1.193 35 N HN 0.546 nan 8.380 nan 0.000 0.500 36 W N 0.924 122.009 121.300 -0.358 0.000 2.532 36 W HA 0.498 5.162 4.660 0.006 0.000 0.321 36 W C -0.739 175.646 176.519 -0.224 0.000 1.037 36 W CA -0.557 56.655 57.345 -0.221 0.000 1.220 36 W CB 1.385 30.742 29.460 -0.171 0.000 1.361 36 W HN -0.009 nan 8.180 nan 0.000 0.468 37 V N 4.349 124.409 119.914 0.245 0.000 2.789 37 V HA 0.610 4.733 4.120 0.006 0.000 0.311 37 V C -0.213 176.060 176.094 0.298 0.000 1.073 37 V CA -1.302 61.139 62.300 0.234 0.000 0.921 37 V CB 1.869 33.858 31.823 0.276 0.000 1.009 37 V HN 0.599 nan 8.190 nan 0.000 0.426 38 R N 2.838 123.406 120.500 0.113 0.000 2.892 38 R HA 0.833 5.177 4.340 0.006 0.000 0.265 38 R C -0.995 175.324 176.300 0.032 0.000 1.025 38 R CA -0.953 55.086 56.100 -0.102 0.000 0.982 38 R CB 2.227 32.136 30.300 -0.652 0.000 1.185 38 R HN 0.641 nan 8.270 nan 0.000 0.484 39 Q N 1.600 121.399 119.800 -0.003 0.000 2.444 39 Q HA 0.378 4.722 4.340 0.006 0.000 0.251 39 Q C -2.616 173.379 176.000 -0.007 0.000 0.939 39 Q CA -2.108 53.731 55.803 0.059 0.000 0.740 39 Q CB 2.359 31.213 28.738 0.193 0.000 1.308 39 Q HN 0.447 nan 8.270 nan 0.000 0.461 40 P HA 0.095 nan 4.420 nan 0.000 0.269 40 P C -2.549 174.758 177.300 0.011 0.000 1.209 40 P CA -0.866 62.230 63.100 -0.007 0.000 0.776 40 P CB 0.069 31.772 31.700 0.005 0.000 0.876 41 P HA -0.092 nan 4.420 nan 0.000 0.255 41 P C 0.928 178.238 177.300 0.018 0.000 1.151 41 P CA 1.877 64.988 63.100 0.017 0.000 0.767 41 P CB -0.427 31.285 31.700 0.019 0.000 0.736 42 G N 1.690 110.501 108.800 0.018 0.000 2.225 42 G HA2 -0.301 3.662 3.960 0.006 0.000 0.267 42 G HA3 -0.301 3.662 3.960 0.006 0.000 0.267 42 G C 0.211 175.121 174.900 0.015 0.000 1.024 42 G CA 0.559 45.668 45.100 0.015 0.000 0.784 42 G HN 0.488 nan 8.290 nan 0.000 0.507 43 K N -0.967 119.444 120.400 0.019 0.000 2.246 43 K HA 0.767 5.090 4.320 0.006 0.000 0.239 43 K C 1.082 177.695 176.600 0.022 0.000 1.089 43 K CA 0.071 56.370 56.287 0.020 0.000 0.892 43 K CB 0.689 33.202 32.500 0.021 0.000 1.334 43 K HN 0.367 nan 8.250 nan 0.000 0.507 44 G N -0.054 108.761 108.800 0.025 0.000 2.535 44 G HA2 0.445 4.409 3.960 0.006 0.000 0.303 44 G HA3 0.445 4.409 3.960 0.006 0.000 0.303 44 G C -0.766 174.162 174.900 0.046 0.000 1.237 44 G CA -0.776 44.340 45.100 0.027 0.000 0.986 44 G HN 0.337 nan 8.290 nan 0.000 0.494 45 L N 0.154 121.409 121.223 0.054 0.000 2.367 45 L HA 0.314 4.658 4.340 0.006 0.000 0.275 45 L C 0.496 177.437 176.870 0.119 0.000 1.129 45 L CA 0.007 54.904 54.840 0.095 0.000 0.839 45 L CB 0.968 43.088 42.059 0.102 0.000 1.133 45 L HN 0.537 nan 8.230 nan 0.000 0.453 46 E N 2.611 122.892 120.200 0.136 0.000 2.176 46 E HA 0.150 4.503 4.350 0.006 0.000 0.267 46 E C -1.551 175.184 176.600 0.226 0.000 0.893 46 E CA -0.824 55.669 56.400 0.154 0.000 0.761 46 E CB 1.265 31.021 29.700 0.093 0.000 1.133 46 E HN 0.479 nan 8.360 nan 0.000 0.409 47 W N 6.584 127.924 121.300 0.067 0.000 2.311 47 W HA 0.212 4.874 4.660 0.004 0.000 0.310 47 W C -0.244 176.327 176.519 0.087 0.000 1.274 47 W CA -0.227 57.159 57.345 0.069 0.000 1.215 47 W CB 0.597 30.084 29.460 0.044 0.000 1.227 47 W HN 0.657 nan 8.180 nan 0.000 0.523 48 L N 5.277 126.293 121.223 -0.346 0.000 2.316 48 L HA 0.482 4.825 4.340 0.006 0.000 0.207 48 L C 1.267 177.730 176.870 -0.678 0.000 1.070 48 L CA 0.703 55.358 54.840 -0.308 0.000 0.820 48 L CB -0.565 41.425 42.059 -0.115 0.000 0.992 48 L HN 0.659 nan 8.230 nan 0.000 0.466 49 G N 0.016 107.946 108.800 -1.450 0.000 2.324 49 G HA2 0.375 4.339 3.960 0.006 0.000 0.293 49 G HA3 0.375 4.339 3.960 0.006 0.000 0.293 49 G C -1.512 172.794 174.900 -0.989 0.000 1.297 49 G CA -0.233 43.984 45.100 -1.472 0.000 0.853 49 G HN -0.022 nan 8.290 nan 0.000 0.535 50 M N -1.210 118.044 119.600 -0.577 0.000 2.721 50 M HA 0.865 5.349 4.480 0.006 0.000 0.271 50 M C -2.005 174.134 176.300 -0.270 0.000 1.259 50 M CA -1.077 54.028 55.300 -0.325 0.000 0.835 50 M CB 2.458 34.904 32.600 -0.257 0.000 1.689 50 M HN 0.913 nan 8.290 nan 0.000 0.470 51 I N 1.811 122.256 120.570 -0.208 0.000 2.439 51 I HA 0.533 4.707 4.170 0.006 0.000 0.285 51 I C -1.488 174.557 176.117 -0.121 0.000 1.021 51 I CA -0.246 61.007 61.300 -0.077 0.000 1.091 51 I CB 1.249 39.265 38.000 0.027 0.000 1.242 51 I HN 0.835 nan 8.210 nan 0.000 0.439 52 W N 4.914 126.218 121.300 0.006 0.000 2.049 52 W HA 0.344 5.007 4.660 0.005 0.000 0.356 52 W C 1.742 178.266 176.519 0.008 0.000 1.323 52 W CA 0.491 57.835 57.345 -0.001 0.000 1.336 52 W CB 0.381 29.841 29.460 0.000 0.000 1.176 52 W HN 0.649 nan 8.180 nan 0.000 0.623 53 G N 0.481 109.446 108.800 0.276 0.000 2.450 53 G HA2 -0.336 3.627 3.960 0.006 0.000 0.220 53 G HA3 -0.336 3.627 3.960 0.006 0.000 0.220 53 G C 0.981 175.963 174.900 0.137 0.000 1.130 53 G CA 1.409 46.604 45.100 0.159 0.000 0.760 53 G HN 0.630 nan 8.290 nan 0.000 0.557 54 D N -0.782 119.713 120.400 0.158 0.000 2.349 54 D HA 0.239 4.883 4.640 0.006 0.000 0.224 54 D C 1.724 178.093 176.300 0.115 0.000 1.029 54 D CA 0.853 54.915 54.000 0.104 0.000 0.879 54 D CB -0.434 40.401 40.800 0.059 0.000 0.906 54 D HN 0.531 nan 8.370 nan 0.000 0.528 55 G N -0.361 108.532 108.800 0.155 0.000 2.213 55 G HA2 -0.274 3.689 3.960 0.006 0.000 0.236 55 G HA3 -0.274 3.689 3.960 0.006 0.000 0.236 55 G C 0.171 175.171 174.900 0.167 0.000 0.991 55 G CA -0.145 45.039 45.100 0.140 0.000 0.629 55 G HN 0.402 nan 8.290 nan 0.000 0.517 56 N N 1.769 120.594 118.700 0.207 0.000 2.508 56 N HA 0.455 5.198 4.740 0.006 0.000 0.264 56 N C 0.454 176.162 175.510 0.331 0.000 1.216 56 N CA 1.309 54.497 53.050 0.231 0.000 0.943 56 N CB 1.078 39.655 38.487 0.150 0.000 1.113 56 N HN 0.660 nan 8.380 nan 0.000 0.447 57 T N -1.788 112.913 114.554 0.245 0.000 2.908 57 T HA 0.524 4.878 4.350 0.006 0.000 0.290 57 T C -0.888 173.855 174.700 0.071 0.000 1.034 57 T CA -0.969 61.187 62.100 0.094 0.000 1.010 57 T CB 2.374 71.253 68.868 0.019 0.000 1.068 57 T HN 0.209 nan 8.240 nan 0.000 0.481 58 D N 0.378 120.671 120.400 -0.179 0.000 2.732 58 D HA 0.467 5.111 4.640 0.006 0.000 0.229 58 D C -1.383 174.747 176.300 -0.284 0.000 1.152 58 D CA -0.212 53.817 54.000 0.047 0.000 0.854 58 D CB 2.451 43.480 40.800 0.381 0.000 1.590 58 D HN 0.579 nan 8.370 nan 0.000 0.468 59 Y N 0.018 120.468 120.300 0.249 0.000 2.576 59 Y HA 0.211 4.764 4.550 0.006 0.000 0.346 59 Y C 0.653 176.748 175.900 0.325 0.000 1.018 59 Y CA -1.128 57.056 58.100 0.139 0.000 1.050 59 Y CB 1.166 39.666 38.460 0.067 0.000 1.280 59 Y HN 0.191 nan 8.280 nan 0.000 0.474 60 N N 0.718 119.669 118.700 0.418 0.000 2.483 60 N HA -0.040 4.703 4.740 0.006 0.000 0.264 60 N C 0.603 176.287 175.510 0.290 0.000 1.197 60 N CA 0.732 54.042 53.050 0.432 0.000 0.927 60 N CB 1.260 39.922 38.487 0.292 0.000 1.065 60 N HN 0.794 nan 8.380 nan 0.000 0.461 61 S N 3.551 119.398 115.700 0.244 0.000 2.383 61 S HA -0.166 4.307 4.470 0.006 0.000 0.229 61 S C 1.879 176.547 174.600 0.113 0.000 1.030 61 S CA 1.170 59.468 58.200 0.164 0.000 1.002 61 S CB -0.393 62.888 63.200 0.135 0.000 0.829 61 S HN 0.735 nan 8.310 nan 0.000 0.467 62 A N 1.349 124.234 122.820 0.108 0.000 1.897 62 A HA 0.168 4.492 4.320 0.006 0.000 0.215 62 A C 1.907 179.524 177.584 0.055 0.000 1.181 62 A CA 0.967 53.049 52.037 0.075 0.000 0.620 62 A CB -0.427 18.616 19.000 0.072 0.000 0.821 62 A HN 0.399 nan 8.150 nan 0.000 0.443 63 L N -0.508 120.753 121.223 0.063 0.000 2.558 63 L HA 0.095 4.438 4.340 0.006 0.000 0.225 63 L C 1.922 178.791 176.870 -0.002 0.000 1.128 63 L CA 1.166 56.021 54.840 0.025 0.000 0.868 63 L CB -1.054 41.023 42.059 0.030 0.000 1.006 63 L HN 0.431 nan 8.230 nan 0.000 0.454 64 K N 1.510 121.919 120.400 0.016 0.000 2.044 64 K HA -0.289 4.034 4.320 0.006 0.000 0.224 64 K C 2.119 178.595 176.600 -0.206 0.000 1.056 64 K CA 2.485 58.717 56.287 -0.093 0.000 0.962 64 K CB -0.581 31.912 32.500 -0.012 0.000 0.730 64 K HN 0.383 nan 8.250 nan 0.000 0.453 65 S N -0.051 115.585 115.700 -0.107 0.000 2.547 65 S HA -0.127 4.346 4.470 0.006 0.000 0.235 65 S C 1.338 175.883 174.600 -0.091 0.000 0.980 65 S CA 0.999 59.140 58.200 -0.098 0.000 0.941 65 S CB -0.488 62.687 63.200 -0.043 0.000 0.763 65 S HN 0.587 nan 8.310 nan 0.000 0.532 66 R N 0.016 120.461 120.500 -0.092 0.000 2.565 66 R HA 0.488 4.831 4.340 0.006 0.000 0.347 66 R C -0.262 175.979 176.300 -0.097 0.000 1.010 66 R CA -0.358 55.698 56.100 -0.074 0.000 1.126 66 R CB 0.014 30.294 30.300 -0.034 0.000 1.331 66 R HN 0.313 nan 8.270 nan 0.000 0.552 67 L N 0.652 121.788 121.223 -0.145 0.000 2.333 67 L HA 0.576 4.920 4.340 0.006 0.000 0.269 67 L C -0.638 176.142 176.870 -0.150 0.000 1.010 67 L CA -1.105 53.666 54.840 -0.115 0.000 0.818 67 L CB 2.173 44.228 42.059 -0.007 0.000 1.306 67 L HN 0.087 nan 8.230 nan 0.000 0.430 68 S N 2.155 117.860 115.700 0.010 0.000 2.592 68 S HA 0.607 5.080 4.470 0.006 0.000 0.275 68 S C -1.309 173.381 174.600 0.149 0.000 1.169 68 S CA -0.460 57.797 58.200 0.094 0.000 0.958 68 S CB 1.000 64.202 63.200 0.005 0.000 1.095 68 S HN 0.445 nan 8.310 nan 0.000 0.471 69 I N 4.158 124.885 120.570 0.261 0.000 2.465 69 I HA 0.582 4.755 4.170 0.006 0.000 0.291 69 I C 0.039 176.280 176.117 0.206 0.000 1.014 69 I CA -0.329 61.078 61.300 0.179 0.000 1.093 69 I CB 2.178 40.249 38.000 0.117 0.000 1.267 69 I HN 0.731 nan 8.210 nan 0.000 0.431 70 S N 5.530 121.382 115.700 0.253 0.000 2.685 70 S HA 0.837 5.310 4.470 0.006 0.000 0.282 70 S C -1.046 173.753 174.600 0.330 0.000 1.159 70 S CA -0.888 57.471 58.200 0.265 0.000 0.833 70 S CB 2.654 65.998 63.200 0.240 0.000 1.151 70 S HN 0.694 nan 8.310 nan 0.000 0.485 71 K N -0.309 120.258 120.400 0.278 0.000 2.555 71 K HA 0.556 4.879 4.320 0.006 0.000 0.279 71 K C -2.197 174.544 176.600 0.235 0.000 0.986 71 K CA -0.757 55.647 56.287 0.196 0.000 0.880 71 K CB 1.940 34.483 32.500 0.071 0.000 1.474 71 K HN 0.523 nan 8.250 nan 0.000 0.433 72 D N 1.432 121.949 120.400 0.196 0.000 2.438 72 D HA 0.181 4.824 4.640 0.006 0.000 0.257 72 D C -0.237 176.103 176.300 0.066 0.000 1.148 72 D CA -0.367 53.734 54.000 0.169 0.000 0.902 72 D CB 0.895 41.842 40.800 0.245 0.000 1.062 72 D HN 0.567 nan 8.370 nan 0.000 0.518 73 N N 0.999 119.727 118.700 0.046 0.000 2.132 73 N HA -0.197 4.547 4.740 0.006 0.000 0.191 73 N C 1.777 177.284 175.510 -0.006 0.000 1.015 73 N CA 1.472 54.528 53.050 0.010 0.000 0.864 73 N CB 0.103 38.603 38.487 0.021 0.000 1.006 73 N HN 0.488 nan 8.380 nan 0.000 0.430 74 S N 0.327 116.035 115.700 0.014 0.000 2.414 74 S HA 0.036 4.509 4.470 0.006 0.000 0.227 74 S C 1.539 176.138 174.600 -0.003 0.000 1.022 74 S CA 0.569 58.772 58.200 0.004 0.000 0.958 74 S CB -0.040 63.169 63.200 0.015 0.000 0.797 74 S HN 0.271 nan 8.310 nan 0.000 0.493 75 K N 1.039 121.448 120.400 0.015 0.000 2.426 75 K HA 0.288 4.612 4.320 0.006 0.000 0.193 75 K C 0.041 176.617 176.600 -0.039 0.000 1.028 75 K CA 0.395 56.689 56.287 0.011 0.000 1.047 75 K CB 0.032 32.574 32.500 0.069 0.000 0.821 75 K HN 0.244 nan 8.250 nan 0.000 0.513 76 S N 1.445 117.101 115.700 -0.074 0.000 3.783 76 S HA -0.149 4.325 4.470 0.006 0.000 0.360 76 S C -0.746 173.746 174.600 -0.181 0.000 1.006 76 S CA 0.643 58.751 58.200 -0.152 0.000 1.115 76 S CB -1.029 62.058 63.200 -0.189 0.000 0.893 76 S HN 0.440 nan 8.310 nan 0.000 0.475 77 Q N -0.375 119.316 119.800 -0.181 0.000 2.372 77 Q HA 0.709 5.053 4.340 0.006 0.000 0.273 77 Q C -0.794 174.886 176.000 -0.533 0.000 1.078 77 Q CA -0.842 54.749 55.803 -0.353 0.000 0.806 77 Q CB 2.483 31.007 28.738 -0.357 0.000 1.332 77 Q HN 0.208 nan 8.270 nan 0.000 0.435 78 V N 2.446 122.004 119.914 -0.594 0.000 2.604 78 V HA 0.582 4.706 4.120 0.006 0.000 0.305 78 V C -1.189 174.629 176.094 -0.460 0.000 1.043 78 V CA -0.643 61.432 62.300 -0.376 0.000 0.888 78 V CB 1.223 32.977 31.823 -0.116 0.000 0.995 78 V HN 0.566 nan 8.190 nan 0.000 0.429 79 F N 4.395 124.506 119.950 0.269 0.000 2.520 79 F HA 0.709 5.239 4.527 0.005 0.000 0.322 79 F C -0.385 175.430 175.800 0.024 0.000 1.103 79 F CA -0.880 57.222 58.000 0.171 0.000 0.926 79 F CB 1.807 40.841 39.000 0.057 0.000 1.154 79 F HN 0.299 nan 8.300 nan 0.000 0.453 80 L N 3.642 124.774 121.223 -0.151 0.000 2.305 80 L HA 0.651 4.994 4.340 0.006 0.000 0.284 80 L C -1.239 175.443 176.870 -0.312 0.000 1.013 80 L CA -0.648 53.841 54.840 -0.586 0.000 0.819 80 L CB 0.930 42.054 42.059 -1.559 0.000 1.227 80 L HN 0.471 nan 8.230 nan 0.000 0.417 81 K N 5.636 125.923 120.400 -0.188 0.000 2.270 81 K HA 0.733 5.057 4.320 0.006 0.000 0.255 81 K C -1.038 175.474 176.600 -0.147 0.000 0.936 81 K CA -0.250 55.954 56.287 -0.138 0.000 0.809 81 K CB 2.011 34.467 32.500 -0.074 0.000 1.131 81 K HN 0.716 nan 8.250 nan 0.000 0.427 82 M N 3.263 122.774 119.600 -0.148 0.000 2.326 82 M HA 0.405 4.889 4.480 0.006 0.000 0.292 82 M C -1.643 174.604 176.300 -0.088 0.000 1.081 82 M CA -0.393 54.832 55.300 -0.125 0.000 0.919 82 M CB 1.420 33.923 32.600 -0.160 0.000 1.634 82 M HN 0.785 nan 8.290 nan 0.000 0.451 83 N N 1.696 120.361 118.700 -0.059 0.000 2.328 83 N HA 0.545 5.289 4.740 0.006 0.000 0.299 83 N C -1.379 174.142 175.510 0.019 0.000 1.179 83 N CA -0.702 52.332 53.050 -0.027 0.000 0.793 83 N CB 1.789 40.259 38.487 -0.028 0.000 1.366 83 N HN 0.757 nan 8.380 nan 0.000 0.493 84 S N -0.283 115.446 115.700 0.048 0.000 3.681 84 S HA -0.119 4.354 4.470 0.006 0.000 0.473 84 S C -0.124 174.626 174.600 0.250 0.000 0.830 84 S CA -0.152 58.122 58.200 0.123 0.000 1.355 84 S CB -1.750 61.553 63.200 0.173 0.000 0.892 84 S HN 0.482 nan 8.310 nan 0.000 0.649 85 L N 3.429 124.752 121.223 0.166 0.000 2.360 85 L HA 0.393 4.736 4.340 0.006 0.000 0.276 85 L C 1.161 178.219 176.870 0.313 0.000 1.121 85 L CA -0.147 54.800 54.840 0.179 0.000 0.845 85 L CB 0.295 42.388 42.059 0.057 0.000 1.143 85 L HN 0.549 nan 8.230 nan 0.000 0.452 86 H N 0.130 119.209 119.070 0.014 0.000 2.595 86 H HA 0.162 4.721 4.556 0.005 0.000 0.346 86 H C 0.764 176.106 175.328 0.025 0.000 1.181 86 H CA -0.548 55.510 56.048 0.017 0.000 1.242 86 H CB 1.649 31.424 29.762 0.022 0.000 1.652 86 H HN 0.678 nan 8.280 nan 0.000 0.548 87 T N -2.185 112.459 114.554 0.149 0.000 3.007 87 T HA -0.142 4.211 4.350 0.006 0.000 0.270 87 T C 0.933 175.690 174.700 0.094 0.000 1.107 87 T CA 1.078 63.234 62.100 0.094 0.000 1.118 87 T CB -0.144 68.760 68.868 0.062 0.000 0.889 87 T HN 0.485 nan 8.240 nan 0.000 0.506 88 D N 1.695 122.165 120.400 0.117 0.000 2.371 88 D HA -0.024 4.619 4.640 0.006 0.000 0.221 88 D C 1.058 177.394 176.300 0.061 0.000 0.986 88 D CA 0.572 54.621 54.000 0.082 0.000 0.899 88 D CB -0.146 40.707 40.800 0.089 0.000 0.902 88 D HN 0.467 nan 8.370 nan 0.000 0.530 89 D N -0.033 120.412 120.400 0.076 0.000 2.340 89 D HA -0.021 4.622 4.640 0.006 0.000 0.220 89 D C 0.237 176.647 176.300 0.183 0.000 1.039 89 D CA 0.316 54.382 54.000 0.110 0.000 0.866 89 D CB 0.052 40.901 40.800 0.081 0.000 0.913 89 D HN -0.015 nan 8.370 nan 0.000 0.523 90 T N 1.411 116.039 114.554 0.123 0.000 2.817 90 T HA 0.462 4.815 4.350 0.006 0.000 0.295 90 T C 0.236 174.997 174.700 0.102 0.000 0.958 90 T CA 0.061 62.236 62.100 0.125 0.000 1.157 90 T CB 0.830 69.743 68.868 0.076 0.000 0.898 90 T HN 0.158 nan 8.240 nan 0.000 0.536 91 A N 3.659 126.561 122.820 0.137 0.000 2.456 91 A HA 0.691 5.014 4.320 0.006 0.000 0.294 91 A C -1.022 176.564 177.584 0.003 0.000 1.057 91 A CA -1.018 51.009 52.037 -0.017 0.000 0.623 91 A CB 1.018 19.871 19.000 -0.244 0.000 1.338 91 A HN 0.686 nan 8.150 nan 0.000 0.464 92 R N 0.211 120.637 120.500 -0.124 0.000 2.265 92 R HA 0.606 4.949 4.340 0.006 0.000 0.319 92 R C -1.809 174.294 176.300 -0.328 0.000 1.006 92 R CA -0.177 55.827 56.100 -0.162 0.000 0.880 92 R CB 0.435 30.588 30.300 -0.245 0.000 1.077 92 R HN 0.610 nan 8.270 nan 0.000 0.454 93 Y N 3.790 124.004 120.300 -0.142 0.000 2.330 93 Y HA 0.330 4.883 4.550 0.005 0.000 0.336 93 Y C -0.750 175.181 175.900 0.052 0.000 1.036 93 Y CA -0.201 57.929 58.100 0.050 0.000 1.125 93 Y CB 1.252 39.771 38.460 0.100 0.000 1.194 93 Y HN 0.472 nan 8.280 nan 0.000 0.469 94 Y N 1.380 121.912 120.300 0.388 0.000 2.485 94 Y HA 0.598 5.151 4.550 0.005 0.000 0.345 94 Y C -0.211 175.735 175.900 0.076 0.000 0.998 94 Y CA -1.406 56.862 58.100 0.280 0.000 1.059 94 Y CB 1.606 40.286 38.460 0.367 0.000 1.234 94 Y HN 0.688 nan 8.280 nan 0.000 0.461 95 c N 0.685 119.241 118.600 -0.073 0.000 2.455 95 c HA 1.022 5.595 4.570 0.006 0.000 0.320 95 c C -0.352 173.478 174.090 -0.433 0.000 1.226 95 c CA -0.756 55.162 56.329 -0.684 0.000 1.569 95 c CB 0.205 41.983 42.510 -1.219 0.000 2.200 95 c HN 1.036 nan 8.230 nan 0.000 0.491 96 A N 3.389 125.845 122.820 -0.607 0.000 2.486 96 A HA 0.823 5.147 4.320 0.006 0.000 0.300 96 A C -0.562 176.699 177.584 -0.539 0.000 1.048 96 A CA -0.646 50.981 52.037 -0.684 0.000 0.696 96 A CB 1.099 19.220 19.000 -1.465 0.000 1.278 96 A HN 1.079 nan 8.150 nan 0.000 0.405 97 R N 1.255 121.501 120.500 -0.424 0.000 2.438 97 R HA 0.316 4.660 4.340 0.006 0.000 0.287 97 R C -0.319 175.768 176.300 -0.355 0.000 1.077 97 R CA -0.006 55.857 56.100 -0.394 0.000 1.034 97 R CB 0.570 30.525 30.300 -0.575 0.000 0.993 97 R HN 0.806 nan 8.270 nan 0.000 0.459 98 E N 3.409 123.435 120.200 -0.290 0.000 2.156 98 E HA 0.176 4.530 4.350 0.006 0.000 0.279 98 E C -1.164 175.365 176.600 -0.117 0.000 0.965 98 E CA -0.934 55.317 56.400 -0.248 0.000 0.789 98 E CB 0.859 30.356 29.700 -0.339 0.000 1.098 98 E HN 0.509 nan 8.360 nan 0.000 0.397 99 R N 3.715 124.170 120.500 -0.074 0.000 2.468 99 R HA 0.213 4.557 4.340 0.006 0.000 0.302 99 R C -1.229 175.062 176.300 -0.015 0.000 1.041 99 R CA -0.417 55.714 56.100 0.051 0.000 0.899 99 R CB 0.703 31.079 30.300 0.127 0.000 1.167 99 R HN 0.538 nan 8.270 nan 0.000 0.483 100 D N 4.189 124.550 120.400 -0.065 0.000 2.803 100 D HA -0.271 4.372 4.640 0.006 0.000 0.233 100 D C -1.039 175.316 176.300 0.090 0.000 1.182 100 D CA 1.862 55.857 54.000 -0.008 0.000 0.726 100 D CB -0.753 40.106 40.800 0.098 0.000 0.987 100 D HN 0.809 nan 8.370 nan 0.000 0.412 101 Y N -2.378 117.948 120.300 0.044 0.000 3.689 101 Y HA -0.366 4.187 4.550 0.005 0.000 0.221 101 Y C 0.913 176.804 175.900 -0.016 0.000 1.247 101 Y CA 1.242 59.352 58.100 0.016 0.000 1.671 101 Y CB -1.629 36.852 38.460 0.035 0.000 1.521 101 Y HN 0.572 nan 8.280 nan 0.000 0.632 102 R N -0.586 119.915 120.500 0.001 0.000 2.561 102 R HA 0.535 4.878 4.340 0.006 0.000 0.266 102 R C -1.255 174.996 176.300 -0.083 0.000 1.091 102 R CA -1.067 55.026 56.100 -0.012 0.000 0.927 102 R CB 0.407 30.715 30.300 0.013 0.000 1.240 102 R HN 0.263 nan 8.270 nan 0.000 0.449 103 L N 4.010 125.174 121.223 -0.099 0.000 2.385 103 L HA 0.163 4.506 4.340 0.006 0.000 0.285 103 L C 0.791 177.587 176.870 -0.122 0.000 1.125 103 L CA -0.258 54.445 54.840 -0.229 0.000 0.890 103 L CB 0.592 42.402 42.059 -0.415 0.000 1.251 103 L HN 0.743 nan 8.230 nan 0.000 0.445 104 D N 1.252 121.543 120.400 -0.181 0.000 2.327 104 D HA -0.078 4.565 4.640 0.006 0.000 0.205 104 D C -0.037 175.952 176.300 -0.518 0.000 0.989 104 D CA 0.591 54.436 54.000 -0.258 0.000 0.873 104 D CB 0.190 40.845 40.800 -0.241 0.000 0.955 104 D HN 0.228 nan 8.370 nan 0.000 0.515 105 Y N -1.114 119.141 120.300 -0.075 0.000 2.457 105 Y HA 0.454 5.007 4.550 0.006 0.000 0.343 105 Y C -1.057 174.856 175.900 0.021 0.000 0.994 105 Y CA -1.145 56.961 58.100 0.009 0.000 1.031 105 Y CB 1.587 39.962 38.460 -0.141 0.000 1.246 105 Y HN -0.231 nan 8.280 nan 0.000 0.449 106 W N 1.029 122.328 121.300 -0.001 0.000 2.844 106 W HA 0.709 5.373 4.660 0.005 0.000 0.340 106 W C 0.295 176.846 176.519 0.054 0.000 1.093 106 W CA -1.293 56.044 57.345 -0.014 0.000 1.212 106 W CB 1.495 30.907 29.460 -0.080 0.000 1.422 106 W HN 0.693 nan 8.180 nan 0.000 0.515 107 G N 0.466 109.451 108.800 0.309 0.000 2.563 107 G HA2 0.311 4.275 3.960 0.006 0.000 0.283 107 G HA3 0.311 4.275 3.960 0.006 0.000 0.283 107 G C 0.529 175.612 174.900 0.305 0.000 1.309 107 G CA -0.298 44.937 45.100 0.225 0.000 1.022 107 G HN 0.615 nan 8.290 nan 0.000 0.501 108 Q N -1.317 118.605 119.800 0.203 0.000 2.230 108 Q HA 0.367 4.711 4.340 0.006 0.000 0.202 108 Q C 1.085 177.172 176.000 0.144 0.000 0.963 108 Q CA 0.810 56.720 55.803 0.178 0.000 0.866 108 Q CB -0.068 28.728 28.738 0.096 0.000 0.931 108 Q HN 1.585 nan 8.270 nan 0.000 0.452 109 G N -0.689 108.155 108.800 0.073 0.000 2.629 109 G HA2 -0.003 3.961 3.960 0.006 0.000 0.686 109 G HA3 -0.003 3.961 3.960 0.006 0.000 0.686 109 G C -0.887 173.962 174.900 -0.085 0.000 1.232 109 G CA -0.379 44.591 45.100 -0.216 0.000 0.803 109 G HN 0.445 nan 8.290 nan 0.000 0.638 110 T N -0.121 114.402 114.554 -0.051 0.000 2.921 110 T HA 0.714 5.067 4.350 0.006 0.000 0.297 110 T C 0.187 174.914 174.700 0.045 0.000 1.013 110 T CA 0.487 62.601 62.100 0.023 0.000 0.990 110 T CB 1.410 70.322 68.868 0.073 0.000 1.023 110 T HN 1.079 nan 8.240 nan 0.000 0.447 111 T N 5.144 119.717 114.554 0.032 0.000 2.780 111 T HA 0.574 4.928 4.350 0.006 0.000 0.294 111 T C -0.478 174.267 174.700 0.075 0.000 0.949 111 T CA -0.411 61.723 62.100 0.056 0.000 1.074 111 T CB 0.676 69.559 68.868 0.025 0.000 0.910 111 T HN 0.550 nan 8.240 nan 0.000 0.501 112 L N 3.521 124.824 121.223 0.132 0.000 2.365 112 L HA 0.663 5.007 4.340 0.006 0.000 0.273 112 L C -0.544 176.379 176.870 0.089 0.000 1.000 112 L CA -0.111 54.776 54.840 0.079 0.000 0.819 112 L CB 2.165 44.231 42.059 0.011 0.000 1.284 112 L HN 0.605 nan 8.230 nan 0.000 0.418 113 T N 3.679 118.260 114.554 0.045 0.000 2.824 113 T HA 0.555 4.909 4.350 0.006 0.000 0.282 113 T C -0.854 173.865 174.700 0.031 0.000 0.993 113 T CA -0.472 61.654 62.100 0.045 0.000 0.967 113 T CB 1.682 70.568 68.868 0.031 0.000 0.960 113 T HN 0.305 nan 8.240 nan 0.000 0.441 114 V N 3.792 123.731 119.914 0.041 0.000 2.350 114 V HA 0.432 4.555 4.120 0.006 0.000 0.276 114 V C 0.795 176.907 176.094 0.031 0.000 1.028 114 V CA -0.522 61.799 62.300 0.035 0.000 0.860 114 V CB 0.779 32.635 31.823 0.055 0.000 0.990 114 V HN 1.117 nan 8.190 nan 0.000 0.453 115 S N 4.082 119.794 115.700 0.020 0.000 2.397 115 S HA 0.568 5.042 4.470 0.006 0.000 0.261 115 S C 0.379 174.987 174.600 0.013 0.000 1.151 115 S CA -0.598 57.611 58.200 0.016 0.000 1.022 115 S CB 0.669 63.875 63.200 0.009 0.000 1.187 115 S HN 0.552 nan 8.310 nan 0.000 0.473 116 S N 0.000 115.705 115.700 0.008 0.000 2.498 116 S HA 0.000 4.473 4.470 0.006 0.000 0.327 116 S CA 0.000 58.202 58.200 0.004 0.000 1.107 116 S CB 0.000 63.201 63.200 0.002 0.000 0.593 116 S HN 0.000 nan 8.310 nan 0.000 0.517