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 1jvo_1_E DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.548 177.584 -0.060 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.069 0.000 0.836 1 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 2 E N -0.033 120.121 120.200 -0.076 0.000 2.129 2 E HA 0.496 4.846 4.350 0.000 0.000 0.268 2 E C -0.694 175.841 176.600 -0.107 0.000 0.900 2 E CA 0.106 56.473 56.400 -0.055 0.000 0.755 2 E CB 0.819 30.494 29.700 -0.042 0.000 1.117 2 E HN 1.220 nan 8.360 nan 0.000 0.410 3 c N 2.900 121.458 118.600 -0.070 0.000 4.507 3 c HA -0.153 4.417 4.570 0.000 0.000 0.285 3 c C 0.106 173.721 174.090 -0.791 0.000 1.335 3 c CA 0.833 57.053 56.329 -0.181 0.000 1.953 3 c CB -3.254 39.179 42.510 -0.128 0.000 1.262 3 c HN 0.748 nan 8.230 nan 0.000 0.776 4 S N -2.117 113.088 115.700 -0.825 0.000 2.552 4 S HA 0.791 5.261 4.470 0.000 0.000 0.272 4 S C -1.227 173.044 174.600 -0.548 0.000 1.150 4 S CA -0.069 57.575 58.200 -0.927 0.000 0.849 4 S CB 2.041 64.939 63.200 -0.504 0.000 1.113 4 S HN 1.644 nan 8.310 nan 0.000 0.458 5 V N 0.897 120.536 119.914 -0.458 0.000 2.971 5 V HA 0.678 4.798 4.120 0.000 0.000 0.309 5 V C -2.060 173.897 176.094 -0.228 0.000 1.130 5 V CA -0.564 61.614 62.300 -0.204 0.000 0.964 5 V CB 2.274 34.081 31.823 -0.027 0.000 1.029 5 V HN 1.061 nan 8.190 nan 0.000 0.427 6 D N 4.998 125.303 120.400 -0.159 0.000 2.349 6 D HA 0.562 5.202 4.640 0.000 0.000 0.232 6 D C -0.549 175.676 176.300 -0.124 0.000 1.071 6 D CA 0.288 54.202 54.000 -0.143 0.000 0.832 6 D CB 1.769 42.510 40.800 -0.098 0.000 1.086 6 D HN 0.641 nan 8.370 nan 0.000 0.504 7 I N 1.511 121.990 120.570 -0.152 0.000 2.608 7 I HA 0.353 4.523 4.170 0.000 0.000 0.295 7 I C -1.249 174.864 176.117 -0.008 0.000 1.049 7 I CA -0.565 60.667 61.300 -0.113 0.000 1.063 7 I CB 1.357 39.190 38.000 -0.278 0.000 1.248 7 I HN 0.186 nan 8.210 nan 0.000 0.424 8 Q N 4.675 124.521 119.800 0.076 0.000 2.365 8 Q HA 0.616 4.956 4.340 0.000 0.000 0.269 8 Q C -0.728 175.339 176.000 0.113 0.000 1.061 8 Q CA -0.940 54.914 55.803 0.085 0.000 0.816 8 Q CB 2.402 31.161 28.738 0.036 0.000 1.325 8 Q HN 0.813 nan 8.270 nan 0.000 0.446 9 G N 1.749 110.502 108.800 -0.079 0.000 2.574 9 G HA2 0.412 4.372 3.960 0.000 0.000 0.306 9 G HA3 0.412 4.372 3.960 0.000 0.000 0.306 9 G C -0.710 173.851 174.900 -0.566 0.000 1.334 9 G CA -0.512 44.284 45.100 -0.506 0.000 0.954 9 G HN 0.637 nan 8.290 nan 0.000 0.500 10 N N 0.727 119.196 118.700 -0.384 0.000 2.538 10 N HA 0.267 5.007 4.740 0.000 0.000 0.292 10 N C 0.373 175.865 175.510 -0.029 0.000 1.262 10 N CA -0.893 52.052 53.050 -0.175 0.000 0.976 10 N CB 1.094 39.534 38.487 -0.078 0.000 1.161 10 N HN 0.171 nan 8.380 nan 0.000 0.598 11 D N -1.129 119.312 120.400 0.069 0.000 2.312 11 D HA -0.089 4.551 4.640 0.000 0.000 0.211 11 D C 0.496 176.792 176.300 -0.006 0.000 0.964 11 D CA 0.993 55.042 54.000 0.081 0.000 0.877 11 D CB -0.028 40.819 40.800 0.078 0.000 0.924 11 D HN 0.512 nan 8.370 nan 0.000 0.515 12 Q N -0.054 119.723 119.800 -0.039 0.000 2.373 12 Q HA 0.170 4.510 4.340 0.000 0.000 0.206 12 Q C 0.670 176.600 176.000 -0.118 0.000 0.942 12 Q CA -0.187 55.579 55.803 -0.061 0.000 0.953 12 Q CB -0.276 28.433 28.738 -0.048 0.000 1.022 12 Q HN 0.166 nan 8.270 nan 0.000 0.502 13 M N 0.204 119.704 119.600 -0.167 0.000 2.297 13 M HA -0.335 4.145 4.480 0.000 0.000 0.200 13 M C -1.503 174.595 176.300 -0.337 0.000 0.414 13 M CA 0.715 55.833 55.300 -0.302 0.000 0.449 13 M CB -0.728 31.689 32.600 -0.304 0.000 1.436 13 M HN 0.235 nan 8.290 nan 0.000 0.912 14 Q N -0.037 119.550 119.800 -0.356 0.000 2.389 14 Q HA 0.610 4.950 4.340 0.000 0.000 0.277 14 Q C -1.218 174.615 176.000 -0.278 0.000 1.082 14 Q CA -0.826 54.812 55.803 -0.274 0.000 0.810 14 Q CB 1.818 30.490 28.738 -0.111 0.000 1.374 14 Q HN 0.276 nan 8.270 nan 0.000 0.422 15 F N 1.931 121.844 119.950 -0.061 0.000 2.377 15 F HA 0.180 4.707 4.527 -0.000 0.000 0.328 15 F C 1.323 177.137 175.800 0.023 0.000 1.094 15 F CA -1.008 56.995 58.000 0.004 0.000 1.093 15 F CB 0.798 39.903 39.000 0.174 0.000 1.214 15 F HN 0.547 nan 8.300 nan 0.000 0.518 16 N N 0.457 119.310 118.700 0.255 0.000 2.375 16 N HA 0.036 4.776 4.740 0.000 0.000 0.220 16 N C -0.349 175.241 175.510 0.134 0.000 1.170 16 N CA 0.276 53.408 53.050 0.137 0.000 0.833 16 N CB 0.384 38.919 38.487 0.080 0.000 1.069 16 N HN 0.594 nan 8.380 nan 0.000 0.479 17 T N -0.061 114.613 114.554 0.200 0.000 2.983 17 T HA 0.178 4.528 4.350 0.000 0.000 0.357 17 T C -1.524 173.365 174.700 0.314 0.000 1.830 17 T CA -0.630 61.584 62.100 0.189 0.000 1.080 17 T CB 0.081 69.024 68.868 0.126 0.000 1.675 17 T HN 0.318 nan 8.240 nan 0.000 0.497 18 N N 1.434 120.301 118.700 0.279 0.000 2.241 18 N HA 0.565 5.305 4.740 0.000 0.000 0.238 18 N C -0.444 175.230 175.510 0.273 0.000 1.244 18 N CA 0.034 53.254 53.050 0.283 0.000 0.880 18 N CB 1.376 39.940 38.487 0.128 0.000 1.179 18 N HN 0.789 nan 8.380 nan 0.000 0.513 19 A N 0.491 123.511 122.820 0.334 0.000 2.429 19 A HA 0.684 5.004 4.320 0.000 0.000 0.289 19 A C -1.390 176.348 177.584 0.258 0.000 1.043 19 A CA -0.581 51.628 52.037 0.287 0.000 0.722 19 A CB 0.930 20.024 19.000 0.157 0.000 1.243 19 A HN 0.201 nan 8.150 nan 0.000 0.415 20 I N 1.773 122.510 120.570 0.279 0.000 2.433 20 I HA 0.452 4.622 4.170 0.000 0.000 0.292 20 I C -0.297 175.860 176.117 0.067 0.000 1.001 20 I CA -0.373 61.003 61.300 0.127 0.000 1.119 20 I CB 2.600 40.634 38.000 0.056 0.000 1.289 20 I HN 0.575 nan 8.210 nan 0.000 0.438 21 T N 5.438 120.004 114.554 0.019 0.000 2.786 21 T HA 0.402 4.752 4.350 0.000 0.000 0.283 21 T C -0.344 174.290 174.700 -0.110 0.000 0.992 21 T CA -0.414 61.676 62.100 -0.016 0.000 0.954 21 T CB 1.612 70.496 68.868 0.026 0.000 0.934 21 T HN 0.138 nan 8.240 nan 0.000 0.440 22 V N 3.988 123.779 119.914 -0.205 0.000 2.370 22 V HA 0.240 4.360 4.120 0.000 0.000 0.279 22 V C 0.309 176.346 176.094 -0.096 0.000 1.029 22 V CA -0.865 61.241 62.300 -0.324 0.000 0.870 22 V CB 1.408 32.920 31.823 -0.519 0.000 0.984 22 V HN 0.811 nan 8.190 nan 0.000 0.451 23 D N 4.228 124.624 120.400 -0.007 0.000 2.383 23 D HA 0.086 4.726 4.640 0.000 0.000 0.252 23 D C 1.126 177.430 176.300 0.007 0.000 1.166 23 D CA 0.053 54.064 54.000 0.018 0.000 0.879 23 D CB 1.193 42.020 40.800 0.045 0.000 1.164 23 D HN 0.477 nan 8.370 nan 0.000 0.462 24 K N 1.323 121.726 120.400 0.005 0.000 2.211 24 K HA -0.149 4.171 4.320 0.000 0.000 0.204 24 K C 1.893 178.496 176.600 0.005 0.000 1.047 24 K CA 1.304 57.594 56.287 0.006 0.000 0.935 24 K CB 0.020 32.527 32.500 0.012 0.000 0.728 24 K HN 0.441 nan 8.250 nan 0.000 0.452 25 S N 0.187 115.892 115.700 0.007 0.000 2.474 25 S HA -0.065 4.405 4.470 0.000 0.000 0.235 25 S C 0.985 175.585 174.600 -0.000 0.000 0.997 25 S CA 0.094 58.296 58.200 0.004 0.000 0.949 25 S CB -0.540 62.662 63.200 0.004 0.000 0.766 25 S HN 0.171 nan 8.310 nan 0.000 0.517 26 c N 2.864 121.467 118.600 0.005 0.000 2.632 26 c HA 0.404 4.974 4.570 0.000 0.000 0.415 26 c C 1.705 175.782 174.090 -0.021 0.000 1.332 26 c CA -0.591 55.737 56.329 -0.002 0.000 1.874 26 c CB 0.423 42.957 42.510 0.041 0.000 2.596 26 c HN 0.459 nan 8.230 nan 0.000 0.590 27 K N 1.058 121.438 120.400 -0.034 0.000 2.031 27 K HA -0.060 4.260 4.320 0.000 0.000 0.205 27 K C 0.978 177.539 176.600 -0.065 0.000 1.049 27 K CA 1.385 57.649 56.287 -0.038 0.000 0.939 27 K CB -0.007 32.472 32.500 -0.036 0.000 0.717 27 K HN 0.914 nan 8.250 nan 0.000 0.438 28 Q N -1.639 118.102 119.800 -0.097 0.000 2.456 28 Q HA 0.444 4.784 4.340 0.000 0.000 0.283 28 Q C -1.219 174.655 176.000 -0.209 0.000 1.084 28 Q CA -0.942 54.755 55.803 -0.176 0.000 0.801 28 Q CB 1.536 30.185 28.738 -0.148 0.000 1.434 28 Q HN -0.050 nan 8.270 nan 0.000 0.419 29 F N 0.317 119.878 119.950 -0.648 0.000 2.538 29 F HA 0.658 5.185 4.527 0.000 0.000 0.325 29 F C -0.972 174.525 175.800 -0.505 0.000 1.066 29 F CA -0.299 57.325 58.000 -0.626 0.000 0.946 29 F CB 2.678 41.168 39.000 -0.850 0.000 1.199 29 F HN 0.612 nan 8.300 nan 0.000 0.473 30 T N 3.730 117.760 114.554 -0.873 0.000 2.886 30 T HA 0.590 4.940 4.350 0.000 0.000 0.292 30 T C -1.420 172.931 174.700 -0.581 0.000 1.012 30 T CA -0.557 61.232 62.100 -0.518 0.000 0.982 30 T CB 1.712 70.337 68.868 -0.405 0.000 1.018 30 T HN 0.329 nan 8.240 nan 0.000 0.451 31 V N 4.489 124.179 119.914 -0.373 0.000 2.487 31 V HA 0.465 4.585 4.120 0.000 0.000 0.298 31 V C -0.609 175.252 176.094 -0.388 0.000 1.028 31 V CA -1.023 60.972 62.300 -0.509 0.000 0.860 31 V CB 1.722 32.961 31.823 -0.972 0.000 0.991 31 V HN 0.789 nan 8.190 nan 0.000 0.427 32 N N 4.679 123.180 118.700 -0.332 0.000 2.469 32 N HA 0.452 5.192 4.740 0.000 0.000 0.253 32 N C -0.953 174.450 175.510 -0.179 0.000 0.970 32 N CA -0.439 52.486 53.050 -0.208 0.000 0.940 32 N CB 2.504 40.894 38.487 -0.161 0.000 1.128 32 N HN 0.475 nan 8.380 nan 0.000 0.503 33 L N 2.179 123.338 121.223 -0.108 0.000 2.309 33 L HA 0.520 4.860 4.340 0.000 0.000 0.282 33 L C -0.041 176.857 176.870 0.047 0.000 1.036 33 L CA -0.221 54.609 54.840 -0.016 0.000 0.806 33 L CB 1.170 43.276 42.059 0.080 0.000 1.220 33 L HN 0.582 nan 8.230 nan 0.000 0.429 34 S N 2.677 118.420 115.700 0.072 0.000 2.569 34 S HA 0.499 4.969 4.470 0.000 0.000 0.280 34 S C -0.945 173.745 174.600 0.149 0.000 1.111 34 S CA -0.730 57.530 58.200 0.100 0.000 0.887 34 S CB 1.456 64.690 63.200 0.056 0.000 1.095 34 S HN 0.716 nan 8.310 nan 0.000 0.476 35 H N 3.132 122.260 119.070 0.097 0.000 2.697 35 H HA 0.414 4.970 4.556 -0.000 0.000 0.270 35 H C -2.301 173.071 175.328 0.074 0.000 1.188 35 H CA -2.114 54.005 56.048 0.118 0.000 1.322 35 H CB 1.591 31.435 29.762 0.136 0.000 1.405 35 H HN 0.508 nan 8.280 nan 0.000 0.502 36 P HA 0.093 nan 4.420 nan 0.000 0.253 36 P C 0.784 178.199 177.300 0.192 0.000 1.281 36 P CA 0.104 63.301 63.100 0.162 0.000 0.792 36 P CB 0.346 32.094 31.700 0.080 0.000 1.193 37 G N 0.674 109.712 108.800 0.396 0.000 2.509 37 G HA2 0.156 4.116 3.960 0.000 0.000 0.269 37 G HA3 0.156 4.116 3.960 0.000 0.000 0.269 37 G C 0.470 175.440 174.900 0.117 0.000 1.416 37 G CA -0.361 44.907 45.100 0.280 0.000 1.052 37 G HN 0.077 nan 8.290 nan 0.000 0.542 38 N N -1.979 116.756 118.700 0.058 0.000 2.419 38 N HA 0.184 4.924 4.740 0.000 0.000 0.216 38 N C 0.376 175.855 175.510 -0.052 0.000 1.118 38 N CA -0.323 52.723 53.050 -0.006 0.000 0.850 38 N CB 0.404 38.897 38.487 0.010 0.000 1.292 38 N HN 0.191 nan 8.380 nan 0.000 0.467 39 L N 3.441 124.639 121.223 -0.042 0.000 2.456 39 L HA 0.218 4.558 4.340 0.000 0.000 0.272 39 L C -1.914 174.865 176.870 -0.151 0.000 1.189 39 L CA -1.437 53.363 54.840 -0.067 0.000 0.846 39 L CB 0.023 42.060 42.059 -0.037 0.000 1.111 39 L HN 0.003 nan 8.230 nan 0.000 0.475 40 P HA 0.029 nan 4.420 nan 0.000 0.274 40 P C 0.113 177.357 177.300 -0.093 0.000 1.256 40 P CA -0.572 62.465 63.100 -0.104 0.000 0.795 40 P CB 0.871 32.546 31.700 -0.043 0.000 1.038 41 K N 0.267 120.636 120.400 -0.052 0.000 2.189 41 K HA -0.198 4.122 4.320 0.000 0.000 0.207 41 K C 1.706 178.395 176.600 0.147 0.000 1.046 41 K CA 1.952 58.257 56.287 0.030 0.000 0.928 41 K CB -0.512 32.032 32.500 0.074 0.000 0.720 41 K HN 0.420 nan 8.250 nan 0.000 0.458 42 C N -0.531 118.854 119.300 0.142 0.000 2.432 42 C HA -0.068 4.392 4.460 0.000 0.000 0.277 42 C C 2.580 177.760 174.990 0.317 0.000 1.249 42 C CA 0.505 59.676 59.018 0.255 0.000 1.725 42 C CB -0.558 27.276 27.740 0.156 0.000 2.028 42 C HN 0.300 nan 8.230 nan 0.000 0.477 43 V N -0.793 119.174 119.914 0.089 0.000 2.426 43 V HA 0.063 4.183 4.120 0.000 0.000 0.242 43 V C 1.307 177.234 176.094 -0.278 0.000 1.036 43 V CA 1.333 63.640 62.300 0.011 0.000 1.044 43 V CB -0.328 31.501 31.823 0.009 0.000 0.688 43 V HN 0.429 nan 8.190 nan 0.000 0.462 44 M N 1.135 120.541 119.600 -0.322 0.000 3.075 44 M HA 0.518 4.998 4.480 0.000 0.000 0.340 44 M C 0.312 176.264 176.300 -0.579 0.000 1.329 44 M CA -0.530 54.512 55.300 -0.430 0.000 0.778 44 M CB 0.150 32.663 32.600 -0.145 0.000 1.389 44 M HN 0.186 nan 8.290 nan 0.000 0.499 45 G N 0.439 108.820 108.800 -0.697 0.000 2.467 45 G HA2 0.457 4.417 3.960 0.000 0.000 0.257 45 G HA3 0.457 4.417 3.960 0.000 0.000 0.257 45 G C -0.780 173.940 174.900 -0.299 0.000 1.227 45 G CA -0.163 44.771 45.100 -0.277 0.000 0.835 45 G HN 0.587 nan 8.290 nan 0.000 0.556 46 H N 0.495 119.727 119.070 0.270 0.000 2.821 46 H HA 0.452 5.008 4.556 -0.000 0.000 0.373 46 H C -0.246 175.270 175.328 0.314 0.000 1.165 46 H CA -0.765 55.437 56.048 0.258 0.000 1.154 46 H CB 2.577 32.403 29.762 0.107 0.000 1.765 46 H HN 0.708 nan 8.280 nan 0.000 0.549 47 N N -0.045 118.951 118.700 0.493 0.000 2.853 47 N HA 0.196 4.936 4.740 0.000 0.000 0.258 47 N C -1.798 174.025 175.510 0.522 0.000 1.444 47 N CA -0.925 52.385 53.050 0.433 0.000 0.837 47 N CB 1.778 40.467 38.487 0.336 0.000 1.489 47 N HN 0.643 nan 8.380 nan 0.000 0.529 48 W N 1.016 122.444 121.300 0.214 0.000 2.554 48 W HA 0.699 5.359 4.660 0.000 0.000 0.324 48 W C -1.838 174.680 176.519 -0.001 0.000 1.018 48 W CA -0.479 56.937 57.345 0.118 0.000 1.243 48 W CB 1.204 30.672 29.460 0.012 0.000 1.345 48 W HN 0.388 nan 8.180 nan 0.000 0.441 49 V N 7.507 127.082 119.914 -0.566 0.000 2.588 49 V HA 0.505 4.625 4.120 0.000 0.000 0.304 49 V C -0.992 174.414 176.094 -1.146 0.000 1.042 49 V CA -1.038 60.846 62.300 -0.694 0.000 0.877 49 V CB 1.424 32.833 31.823 -0.689 0.000 0.996 49 V HN 0.418 nan 8.190 nan 0.000 0.425 50 L N 4.735 125.482 121.223 -0.794 0.000 2.341 50 L HA 0.962 5.302 4.340 0.000 0.000 0.278 50 L C -0.056 176.681 176.870 -0.223 0.000 1.005 50 L CA 0.529 54.996 54.840 -0.622 0.000 0.818 50 L CB 1.863 43.502 42.059 -0.700 0.000 1.259 50 L HN 0.985 nan 8.230 nan 0.000 0.418 51 S N 0.861 116.575 115.700 0.024 0.000 2.636 51 S HA 0.578 5.048 4.470 0.000 0.000 0.268 51 S C -0.519 174.245 174.600 0.273 0.000 1.159 51 S CA -0.282 58.019 58.200 0.168 0.000 0.815 51 S CB 0.695 64.017 63.200 0.203 0.000 1.130 51 S HN 0.937 nan 8.310 nan 0.000 0.471 52 T N -0.615 114.068 114.554 0.214 0.000 2.900 52 T HA 0.551 4.901 4.350 0.000 0.000 0.307 52 T C 1.717 176.431 174.700 0.023 0.000 1.065 52 T CA -0.136 62.002 62.100 0.063 0.000 1.105 52 T CB 0.500 69.352 68.868 -0.027 0.000 0.979 52 T HN 1.524 nan 8.240 nan 0.000 0.544 53 A N 2.438 125.229 122.820 -0.048 0.000 1.948 53 A HA 0.058 4.378 4.320 0.000 0.000 0.220 53 A C 2.665 180.206 177.584 -0.073 0.000 1.177 53 A CA 1.964 53.964 52.037 -0.062 0.000 0.636 53 A CB -1.518 17.433 19.000 -0.081 0.000 0.815 53 A HN 1.338 nan 8.150 nan 0.000 0.449 54 A N -0.772 122.008 122.820 -0.066 0.000 2.019 54 A HA -0.130 4.190 4.320 0.000 0.000 0.219 54 A C 1.521 179.079 177.584 -0.044 0.000 1.164 54 A CA 1.731 53.734 52.037 -0.056 0.000 0.644 54 A CB -0.297 18.673 19.000 -0.051 0.000 0.805 54 A HN 0.473 nan 8.150 nan 0.000 0.449 55 D N -1.488 118.898 120.400 -0.022 0.000 2.369 55 D HA 0.075 4.715 4.640 0.000 0.000 0.211 55 D C 1.623 177.911 176.300 -0.020 0.000 1.077 55 D CA 0.140 54.139 54.000 -0.002 0.000 0.842 55 D CB 0.009 40.833 40.800 0.041 0.000 0.947 55 D HN 0.526 nan 8.370 nan 0.000 0.509 56 M N 0.498 120.038 119.600 -0.098 0.000 2.073 56 M HA -0.305 4.175 4.480 0.000 0.000 0.258 56 M C 2.137 178.243 176.300 -0.323 0.000 1.070 56 M CA 1.724 56.823 55.300 -0.335 0.000 1.103 56 M CB 0.155 32.410 32.600 -0.575 0.000 1.321 56 M HN -0.184 nan 8.290 nan 0.000 0.405 57 Q N 0.136 119.802 119.800 -0.223 0.000 2.077 57 Q HA -0.112 4.228 4.340 0.000 0.000 0.206 57 Q C 1.833 177.777 176.000 -0.093 0.000 0.989 57 Q CA 2.458 58.166 55.803 -0.158 0.000 0.853 57 Q CB -1.067 27.603 28.738 -0.113 0.000 0.907 57 Q HN 0.698 nan 8.270 nan 0.000 0.418 58 G N -0.598 108.165 108.800 -0.061 0.000 2.480 58 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 58 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 58 G C 1.487 176.390 174.900 0.004 0.000 1.200 58 G CA 1.302 46.389 45.100 -0.022 0.000 0.782 58 G HN 0.318 nan 8.290 nan 0.000 0.554 59 V N 0.492 120.428 119.914 0.037 0.000 2.252 59 V HA -0.221 3.899 4.120 0.000 0.000 0.249 59 V C 3.079 179.239 176.094 0.110 0.000 1.056 59 V CA 1.767 64.130 62.300 0.106 0.000 1.022 59 V CB -0.701 31.270 31.823 0.246 0.000 0.641 59 V HN 0.250 nan 8.190 nan 0.000 0.445 60 V N -0.213 119.746 119.914 0.074 0.000 2.255 60 V HA -0.314 3.806 4.120 0.000 0.000 0.247 60 V C 2.572 178.674 176.094 0.014 0.000 1.051 60 V CA 2.766 65.097 62.300 0.052 0.000 1.018 60 V CB -1.138 30.645 31.823 -0.068 0.000 0.641 60 V HN 0.628 nan 8.190 nan 0.000 0.445 61 T N -0.328 114.218 114.554 -0.014 0.000 2.684 61 T HA -0.207 4.143 4.350 0.000 0.000 0.267 61 T C 1.641 176.343 174.700 0.002 0.000 1.036 61 T CA 1.828 63.919 62.100 -0.015 0.000 1.148 61 T CB -0.381 68.472 68.868 -0.024 0.000 0.863 61 T HN 0.513 nan 8.240 nan 0.000 0.436 62 D N 0.562 120.970 120.400 0.014 0.000 2.194 62 D HA 0.034 4.674 4.640 0.000 0.000 0.204 62 D C 2.373 178.694 176.300 0.035 0.000 0.964 62 D CA 0.886 54.897 54.000 0.018 0.000 0.846 62 D CB -0.650 40.159 40.800 0.016 0.000 0.962 62 D HN 0.468 nan 8.370 nan 0.000 0.490 63 G N 1.418 110.251 108.800 0.055 0.000 2.446 63 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 63 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 63 G C 1.569 176.557 174.900 0.147 0.000 1.168 63 G CA 0.789 45.944 45.100 0.091 0.000 0.771 63 G HN 0.208 nan 8.290 nan 0.000 0.551 64 M N 0.863 120.518 119.600 0.091 0.000 2.108 64 M HA -0.041 4.439 4.480 0.000 0.000 0.261 64 M C 2.754 179.125 176.300 0.118 0.000 1.066 64 M CA 1.928 57.280 55.300 0.087 0.000 1.107 64 M CB -0.156 32.422 32.600 -0.037 0.000 1.356 64 M HN 0.284 nan 8.290 nan 0.000 0.406 65 A N -0.471 122.380 122.820 0.052 0.000 1.933 65 A HA -0.128 4.192 4.320 0.000 0.000 0.218 65 A C 2.081 179.669 177.584 0.008 0.000 1.175 65 A CA 2.053 54.104 52.037 0.023 0.000 0.628 65 A CB -0.875 18.130 19.000 0.008 0.000 0.814 65 A HN 0.634 nan 8.150 nan 0.000 0.444 66 S N -0.999 114.705 115.700 0.007 0.000 2.400 66 S HA 0.291 4.761 4.470 0.000 0.000 0.232 66 S C 1.241 175.769 174.600 -0.120 0.000 1.025 66 S CA 0.946 59.120 58.200 -0.043 0.000 0.993 66 S CB -0.717 62.459 63.200 -0.039 0.000 0.808 66 S HN 1.837 nan 8.310 nan 0.000 0.478 67 G N 0.471 109.170 108.800 -0.169 0.000 2.707 67 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 67 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 67 G C 0.057 174.360 174.900 -0.994 0.000 1.315 67 G CA -0.262 44.588 45.100 -0.416 0.000 0.832 67 G HN 0.353 nan 8.290 nan 0.000 0.573 68 L N 0.263 120.824 121.223 -1.102 0.000 2.042 68 L HA 0.002 4.342 4.340 0.000 0.000 0.210 68 L C 2.470 179.073 176.870 -0.445 0.000 1.076 68 L CA 3.199 57.470 54.840 -0.949 0.000 0.749 68 L CB -0.579 41.250 42.059 -0.382 0.000 0.893 68 L HN 0.739 nan 8.230 nan 0.000 0.432 69 D N -1.465 118.761 120.400 -0.289 0.000 2.363 69 D HA -0.115 4.525 4.640 0.000 0.000 0.226 69 D C 0.938 177.151 176.300 -0.144 0.000 1.020 69 D CA 0.387 54.291 54.000 -0.161 0.000 0.892 69 D CB -0.229 40.509 40.800 -0.103 0.000 0.900 69 D HN 0.355 nan 8.370 nan 0.000 0.531 70 K N 0.683 120.960 120.400 -0.205 0.000 2.455 70 K HA 0.059 4.379 4.320 0.000 0.000 0.206 70 K C -0.341 176.182 176.600 -0.129 0.000 1.027 70 K CA -0.392 55.813 56.287 -0.137 0.000 1.113 70 K CB 0.556 32.979 32.500 -0.128 0.000 0.850 70 K HN -0.172 nan 8.250 nan 0.000 0.503 71 D N 0.424 120.735 120.400 -0.148 0.000 2.811 71 D HA -0.220 4.420 4.640 0.000 0.000 0.231 71 D C -0.832 175.493 176.300 0.041 0.000 1.157 71 D CA 0.644 54.624 54.000 -0.033 0.000 0.716 71 D CB -1.640 39.178 40.800 0.030 0.000 1.077 71 D HN 0.278 nan 8.370 nan 0.000 0.428 72 Y N -2.499 117.772 120.300 -0.049 0.000 3.108 72 Y HA -0.266 4.284 4.550 -0.000 0.000 0.208 72 Y C 0.345 176.213 175.900 -0.053 0.000 1.245 72 Y CA 0.635 58.692 58.100 -0.072 0.000 1.171 72 Y CB -1.332 37.069 38.460 -0.099 0.000 1.331 72 Y HN 0.335 nan 8.280 nan 0.000 0.534 73 L N 0.122 121.358 121.223 0.022 0.000 2.464 73 L HA 0.329 4.669 4.340 0.000 0.000 0.266 73 L C 0.092 176.939 176.870 -0.038 0.000 0.965 73 L CA -1.141 53.683 54.840 -0.028 0.000 0.833 73 L CB 2.145 44.111 42.059 -0.155 0.000 1.296 73 L HN 0.034 nan 8.230 nan 0.000 0.405 74 K N 4.032 124.422 120.400 -0.017 0.000 2.416 74 K HA 0.219 4.539 4.320 0.000 0.000 0.283 74 K C -2.306 174.282 176.600 -0.020 0.000 1.037 74 K CA -1.195 55.085 56.287 -0.013 0.000 0.995 74 K CB 0.800 33.301 32.500 0.002 0.000 0.938 74 K HN 0.170 nan 8.250 nan 0.000 0.475 75 P HA -0.076 nan 4.420 nan 0.000 0.262 75 P C -1.135 176.170 177.300 0.009 0.000 1.182 75 P CA 0.515 63.612 63.100 -0.005 0.000 0.761 75 P CB 0.328 32.026 31.700 -0.004 0.000 0.795 76 D N -0.006 120.409 120.400 0.025 0.000 2.708 76 D HA -0.194 4.446 4.640 0.000 0.000 0.236 76 D C -0.087 176.232 176.300 0.031 0.000 1.146 76 D CA 1.006 55.028 54.000 0.036 0.000 0.662 76 D CB -0.926 39.893 40.800 0.031 0.000 1.059 76 D HN 0.468 nan 8.370 nan 0.000 0.428 77 D N 0.521 120.937 120.400 0.027 0.000 2.346 77 D HA 0.060 4.700 4.640 0.000 0.000 0.260 77 D C 1.385 177.709 176.300 0.040 0.000 1.252 77 D CA 0.362 54.379 54.000 0.028 0.000 0.895 77 D CB 0.866 41.679 40.800 0.021 0.000 1.097 77 D HN 0.155 nan 8.370 nan 0.000 0.489 78 S N 4.111 119.834 115.700 0.038 0.000 2.442 78 S HA -0.162 4.308 4.470 0.000 0.000 0.236 78 S C 1.572 176.200 174.600 0.047 0.000 1.007 78 S CA 0.559 58.784 58.200 0.042 0.000 0.965 78 S CB -0.031 63.190 63.200 0.035 0.000 0.773 78 S HN 0.531 nan 8.310 nan 0.000 0.504 79 R N 0.658 121.187 120.500 0.048 0.000 2.276 79 R HA 0.177 4.517 4.340 0.000 0.000 0.203 79 R C -0.243 176.096 176.300 0.065 0.000 1.017 79 R CA 0.312 56.447 56.100 0.058 0.000 1.010 79 R CB -0.180 30.155 30.300 0.059 0.000 0.900 79 R HN 0.300 nan 8.270 nan 0.000 0.469 80 V N 2.041 121.989 119.914 0.057 0.000 2.389 80 V HA 0.068 4.188 4.120 0.000 0.000 0.264 80 V C 1.480 177.591 176.094 0.030 0.000 1.049 80 V CA -0.028 62.299 62.300 0.045 0.000 0.932 80 V CB 1.035 32.896 31.823 0.064 0.000 1.011 80 V HN 0.180 nan 8.190 nan 0.000 0.475 81 I N 3.275 123.827 120.570 -0.031 0.000 2.233 81 I HA 0.095 4.265 4.170 0.000 0.000 0.243 81 I C 1.155 177.196 176.117 -0.127 0.000 1.093 81 I CA 1.482 62.730 61.300 -0.085 0.000 1.380 81 I CB 0.049 37.939 38.000 -0.184 0.000 1.067 81 I HN 0.723 nan 8.210 nan 0.000 0.413 82 A N -0.226 122.489 122.820 -0.175 0.000 2.612 82 A HA 0.699 5.019 4.320 0.000 0.000 0.293 82 A C -1.408 176.195 177.584 0.031 0.000 1.075 82 A CA -0.421 51.538 52.037 -0.130 0.000 0.680 82 A CB 1.141 19.932 19.000 -0.349 0.000 1.279 82 A HN 0.502 nan 8.150 nan 0.000 0.411 83 H N -1.730 117.393 119.070 0.089 0.000 3.094 83 H HA 0.686 5.242 4.556 -0.000 0.000 0.335 83 H C -0.299 175.137 175.328 0.181 0.000 1.254 83 H CA -0.059 56.075 56.048 0.143 0.000 1.240 83 H CB 0.430 30.214 29.762 0.037 0.000 1.936 83 H HN 1.027 nan 8.280 nan 0.000 0.536 84 T N -0.461 114.315 114.554 0.370 0.000 2.867 84 T HA 0.485 4.835 4.350 0.000 0.000 0.286 84 T C 0.095 175.021 174.700 0.378 0.000 1.022 84 T CA -1.054 61.206 62.100 0.266 0.000 0.933 84 T CB 0.819 69.835 68.868 0.246 0.000 1.280 84 T HN 0.656 nan 8.240 nan 0.000 0.566 85 K N -0.419 120.136 120.400 0.258 0.000 2.209 85 K HA 0.517 4.837 4.320 0.000 0.000 0.238 85 K C -0.627 176.116 176.600 0.238 0.000 1.028 85 K CA -0.927 55.502 56.287 0.237 0.000 0.935 85 K CB 0.532 33.130 32.500 0.163 0.000 1.162 85 K HN 0.422 nan 8.250 nan 0.000 0.485 86 L N 2.272 123.622 121.223 0.212 0.000 2.281 86 L HA 0.328 4.668 4.340 0.000 0.000 0.285 86 L C -0.365 176.632 176.870 0.211 0.000 1.074 86 L CA -0.068 54.920 54.840 0.247 0.000 0.817 86 L CB 0.156 42.367 42.059 0.253 0.000 1.168 86 L HN 0.520 nan 8.230 nan 0.000 0.434 87 I N 1.708 122.423 120.570 0.241 0.000 2.693 87 I HA 0.947 5.117 4.170 0.000 0.000 0.303 87 I C 0.211 176.441 176.117 0.188 0.000 1.025 87 I CA -0.623 60.796 61.300 0.198 0.000 1.086 87 I CB 1.926 40.055 38.000 0.215 0.000 1.268 87 I HN 0.601 nan 8.210 nan 0.000 0.440 88 G N 1.712 110.537 108.800 0.043 0.000 2.938 88 G HA2 0.395 4.355 3.960 0.000 0.000 0.258 88 G HA3 0.395 4.355 3.960 0.000 0.000 0.258 88 G C -0.730 173.876 174.900 -0.491 0.000 1.356 88 G CA -0.768 44.212 45.100 -0.199 0.000 1.052 88 G HN 0.777 nan 8.290 nan 0.000 0.550 89 S N -1.062 114.200 115.700 -0.729 0.000 2.558 89 S HA 0.358 4.828 4.470 0.000 0.000 0.293 89 S C 1.745 176.247 174.600 -0.163 0.000 1.292 89 S CA 1.451 59.332 58.200 -0.530 0.000 1.063 89 S CB -0.175 62.848 63.200 -0.295 0.000 0.831 89 S HN 2.349 nan 8.310 nan 0.000 0.499 90 G N 3.561 112.345 108.800 -0.027 0.000 2.302 90 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 90 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 90 G C 0.124 175.046 174.900 0.038 0.000 0.995 90 G CA 0.735 45.846 45.100 0.020 0.000 0.622 90 G HN 0.755 nan 8.290 nan 0.000 0.538 91 E N -0.070 120.155 120.200 0.041 0.000 2.385 91 E HA 0.621 4.971 4.350 0.000 0.000 0.254 91 E C 0.145 176.804 176.600 0.098 0.000 1.228 91 E CA -0.017 56.420 56.400 0.061 0.000 0.956 91 E CB 0.798 30.532 29.700 0.058 0.000 1.116 91 E HN 0.317 nan 8.360 nan 0.000 0.507 92 K N 0.456 120.905 120.400 0.082 0.000 2.578 92 K HA 0.329 4.649 4.320 0.000 0.000 0.269 92 K C -2.232 174.405 176.600 0.062 0.000 0.941 92 K CA -0.388 55.944 56.287 0.075 0.000 0.847 92 K CB 2.005 34.531 32.500 0.044 0.000 1.397 92 K HN 0.423 nan 8.250 nan 0.000 0.422 93 D N 0.316 120.749 120.400 0.055 0.000 2.622 93 D HA 0.620 5.260 4.640 0.000 0.000 0.255 93 D C -1.609 174.694 176.300 0.005 0.000 1.246 93 D CA -0.234 53.792 54.000 0.043 0.000 0.795 93 D CB 2.235 43.084 40.800 0.082 0.000 1.369 93 D HN 0.450 nan 8.370 nan 0.000 0.425 94 S N -0.233 115.459 115.700 -0.013 0.000 2.618 94 S HA 0.787 5.257 4.470 0.000 0.000 0.277 94 S C -1.726 172.849 174.600 -0.041 0.000 1.138 94 S CA -0.709 57.456 58.200 -0.059 0.000 0.844 94 S CB 1.958 65.108 63.200 -0.083 0.000 1.127 94 S HN 0.495 nan 8.310 nan 0.000 0.474 95 V N 1.725 121.604 119.914 -0.059 0.000 2.851 95 V HA 0.732 4.852 4.120 0.000 0.000 0.307 95 V C -1.365 174.757 176.094 0.046 0.000 1.129 95 V CA -0.029 62.272 62.300 0.002 0.000 0.932 95 V CB 2.134 33.985 31.823 0.047 0.000 1.024 95 V HN 0.922 nan 8.190 nan 0.000 0.426 96 T N 7.641 122.235 114.554 0.067 0.000 2.841 96 T HA 0.800 5.150 4.350 0.000 0.000 0.283 96 T C -0.910 173.902 174.700 0.186 0.000 1.000 96 T CA -0.150 61.981 62.100 0.053 0.000 0.977 96 T CB 1.118 69.953 68.868 -0.055 0.000 0.979 96 T HN 0.776 nan 8.240 nan 0.000 0.446 97 F N -0.604 119.361 119.950 0.025 0.000 2.629 97 F HA 0.771 5.298 4.527 -0.000 0.000 0.316 97 F C -0.957 174.868 175.800 0.042 0.000 1.081 97 F CA -1.704 56.317 58.000 0.035 0.000 0.954 97 F CB 0.522 39.556 39.000 0.057 0.000 1.337 97 F HN 0.225 nan 8.300 nan 0.000 0.474 98 D N 1.293 121.776 120.400 0.140 0.000 2.339 98 D HA 0.296 4.936 4.640 0.000 0.000 0.256 98 D C 1.141 177.470 176.300 0.047 0.000 1.214 98 D CA -0.085 53.934 54.000 0.032 0.000 0.877 98 D CB 1.751 42.588 40.800 0.062 0.000 1.111 98 D HN 0.487 nan 8.370 nan 0.000 0.478 99 V N 2.467 122.334 119.914 -0.078 0.000 2.660 99 V HA -0.283 3.837 4.120 0.000 0.000 0.257 99 V C 2.244 178.357 176.094 0.032 0.000 1.088 99 V CA 2.095 64.367 62.300 -0.046 0.000 1.106 99 V CB -0.787 30.997 31.823 -0.064 0.000 0.686 99 V HN 0.660 nan 8.190 nan 0.000 0.481 100 S N 0.152 115.876 115.700 0.040 0.000 2.399 100 S HA -0.221 4.249 4.470 0.000 0.000 0.231 100 S C 1.857 176.500 174.600 0.073 0.000 1.022 100 S CA 1.194 59.424 58.200 0.050 0.000 0.983 100 S CB -0.434 62.791 63.200 0.042 0.000 0.803 100 S HN 0.647 nan 8.310 nan 0.000 0.480 101 K N 0.780 121.239 120.400 0.099 0.000 2.209 101 K HA 0.084 4.404 4.320 0.000 0.000 0.204 101 K C 0.369 177.017 176.600 0.080 0.000 1.048 101 K CA 0.532 56.877 56.287 0.096 0.000 0.940 101 K CB -0.471 32.099 32.500 0.116 0.000 0.729 101 K HN 0.437 nan 8.250 nan 0.000 0.451 102 L N 2.154 123.409 121.223 0.052 0.000 2.371 102 L HA 0.134 4.474 4.340 0.000 0.000 0.272 102 L C 0.043 177.002 176.870 0.148 0.000 1.124 102 L CA -0.427 54.420 54.840 0.012 0.000 0.816 102 L CB 0.774 42.767 42.059 -0.110 0.000 1.129 102 L HN 0.053 nan 8.230 nan 0.000 0.448 103 K N 2.048 122.618 120.400 0.283 0.000 2.450 103 K HA 0.371 4.691 4.320 0.000 0.000 0.257 103 K C -0.584 176.131 176.600 0.192 0.000 0.953 103 K CA -0.777 55.623 56.287 0.188 0.000 0.844 103 K CB 2.021 34.608 32.500 0.146 0.000 1.103 103 K HN 0.465 nan 8.250 nan 0.000 0.429 104 E N 1.758 122.035 120.200 0.130 0.000 2.604 104 E HA -0.076 4.274 4.350 0.000 0.000 0.267 104 E C 0.744 177.386 176.600 0.070 0.000 0.970 104 E CA 2.052 58.513 56.400 0.102 0.000 0.956 104 E CB 0.115 29.854 29.700 0.065 0.000 0.939 104 E HN 0.910 nan 8.360 nan 0.000 0.465 105 G N 3.352 112.184 108.800 0.052 0.000 2.308 105 G HA2 -0.317 3.643 3.960 0.000 0.000 0.221 105 G HA3 -0.317 3.643 3.960 0.000 0.000 0.221 105 G C 0.280 175.161 174.900 -0.032 0.000 1.032 105 G CA 0.277 45.385 45.100 0.013 0.000 0.623 105 G HN 0.645 nan 8.290 nan 0.000 0.506 106 E N 0.851 121.008 120.200 -0.072 0.000 2.314 106 E HA 0.595 4.945 4.350 0.000 0.000 0.262 106 E C 0.166 176.558 176.600 -0.348 0.000 1.093 106 E CA -0.497 55.763 56.400 -0.233 0.000 0.908 106 E CB 0.444 29.934 29.700 -0.350 0.000 1.091 106 E HN 0.435 nan 8.360 nan 0.000 0.425 107 Q N 1.869 121.446 119.800 -0.372 0.000 2.274 107 Q HA 0.261 4.601 4.340 0.000 0.000 0.256 107 Q C -1.401 174.353 176.000 -0.410 0.000 0.927 107 Q CA -0.273 55.366 55.803 -0.275 0.000 0.939 107 Q CB 0.995 29.644 28.738 -0.149 0.000 1.201 107 Q HN 0.405 nan 8.270 nan 0.000 0.426 108 Y N 1.517 121.832 120.300 0.024 0.000 2.429 108 Y HA 0.506 5.056 4.550 0.000 0.000 0.342 108 Y C -0.027 175.898 175.900 0.041 0.000 1.004 108 Y CA -0.834 57.287 58.100 0.034 0.000 1.075 108 Y CB 1.503 39.990 38.460 0.045 0.000 1.214 108 Y HN 0.422 nan 8.280 nan 0.000 0.455 109 M N 4.553 124.287 119.600 0.223 0.000 2.464 109 M HA 0.423 4.903 4.480 0.000 0.000 0.308 109 M C -1.266 175.153 176.300 0.199 0.000 1.127 109 M CA -0.734 54.650 55.300 0.140 0.000 0.913 109 M CB 1.997 34.649 32.600 0.087 0.000 1.689 109 M HN 0.643 nan 8.290 nan 0.000 0.445 110 F N 1.773 121.733 119.950 0.016 0.000 2.522 110 F HA 0.965 5.492 4.527 -0.000 0.000 0.324 110 F C -1.242 174.513 175.800 -0.075 0.000 1.077 110 F CA -1.153 56.578 58.000 -0.449 0.000 0.944 110 F CB 1.246 39.764 39.000 -0.803 0.000 1.175 110 F HN 0.542 nan 8.300 nan 0.000 0.468 111 F N 0.338 120.269 119.950 -0.032 0.000 2.926 111 F HA 0.571 5.098 4.527 -0.000 0.000 0.321 111 F C -1.576 174.423 175.800 0.331 0.000 1.168 111 F CA -2.083 56.046 58.000 0.215 0.000 0.890 111 F CB 0.401 39.432 39.000 0.052 0.000 1.357 111 F HN 0.829 nan 8.300 nan 0.000 0.468 112 C N 1.578 121.204 119.300 0.544 0.000 2.295 112 C HA 0.617 5.077 4.460 0.000 0.000 0.331 112 C C 1.373 176.604 174.990 0.402 0.000 1.280 112 C CA 0.570 59.844 59.018 0.426 0.000 1.746 112 C CB 0.283 28.251 27.740 0.380 0.000 2.328 112 C HN 1.024 nan 8.230 nan 0.000 0.521 113 T N 2.310 117.047 114.554 0.304 0.000 3.188 113 T HA 0.148 4.498 4.350 0.000 0.000 0.250 113 T C 0.181 174.896 174.700 0.024 0.000 1.077 113 T CA -0.172 62.064 62.100 0.227 0.000 0.967 113 T CB -0.426 68.564 68.868 0.203 0.000 1.006 113 T HN 0.622 nan 8.240 nan 0.000 0.552 114 F N 3.508 123.366 119.950 -0.154 0.000 2.529 114 F HA 0.367 4.894 4.527 0.000 0.000 0.365 114 F C -2.342 173.043 175.800 -0.691 0.000 1.102 114 F CA -2.716 54.916 58.000 -0.614 0.000 1.271 114 F CB 0.443 39.056 39.000 -0.646 0.000 1.120 114 F HN -0.043 nan 8.300 nan 0.000 0.579 115 P HA 0.056 nan 4.420 nan 0.000 0.255 115 P C 0.483 177.696 177.300 -0.145 0.000 1.161 115 P CA 1.998 64.774 63.100 -0.540 0.000 0.768 115 P CB 0.037 31.323 31.700 -0.690 0.000 0.746 116 G N 2.575 111.355 108.800 -0.034 0.000 2.253 116 G HA2 -0.350 3.610 3.960 0.000 0.000 0.251 116 G HA3 -0.350 3.610 3.960 0.000 0.000 0.251 116 G C 1.075 176.111 174.900 0.227 0.000 0.998 116 G CA 0.335 45.491 45.100 0.094 0.000 0.621 116 G HN 0.674 nan 8.290 nan 0.000 0.524 117 H N 1.010 120.142 119.070 0.103 0.000 2.495 117 H HA 0.036 4.592 4.556 0.000 0.000 0.287 117 H C 2.841 178.201 175.328 0.054 0.000 1.033 117 H CA 1.164 57.259 56.048 0.078 0.000 1.307 117 H CB 0.165 30.005 29.762 0.129 0.000 1.401 117 H HN 0.640 nan 8.280 nan 0.000 0.555 118 S N 0.717 116.529 115.700 0.186 0.000 2.507 118 S HA -0.039 4.431 4.470 0.000 0.000 0.235 118 S C 2.247 176.869 174.600 0.037 0.000 0.988 118 S CA 0.475 58.743 58.200 0.113 0.000 0.944 118 S CB -0.036 63.183 63.200 0.031 0.000 0.762 118 S HN 0.427 nan 8.310 nan 0.000 0.526 119 A N 1.585 124.428 122.820 0.038 0.000 1.898 119 A HA 0.229 4.549 4.320 0.000 0.000 0.216 119 A C 2.193 179.779 177.584 0.004 0.000 1.181 119 A CA 1.226 53.268 52.037 0.008 0.000 0.620 119 A CB -0.453 18.556 19.000 0.015 0.000 0.819 119 A HN 0.559 nan 8.150 nan 0.000 0.442 120 L N -2.006 119.222 121.223 0.008 0.000 2.609 120 L HA 0.276 4.616 4.340 0.000 0.000 0.230 120 L C 0.540 177.410 176.870 0.001 0.000 1.064 120 L CA 0.015 54.849 54.840 -0.010 0.000 0.873 120 L CB 0.120 42.154 42.059 -0.042 0.000 1.139 120 L HN 0.276 nan 8.230 nan 0.000 0.490 121 M N 2.902 122.501 119.600 -0.002 0.000 2.923 121 M HA 0.190 4.670 4.480 0.000 0.000 0.311 121 M C -0.516 175.977 176.300 0.320 0.000 1.376 121 M CA 0.228 55.540 55.300 0.021 0.000 1.468 121 M CB 0.022 32.402 32.600 -0.367 0.000 1.151 121 M HN -0.024 nan 8.290 nan 0.000 0.517 122 K N 1.196 121.747 120.400 0.251 0.000 2.579 122 K HA 0.910 5.230 4.320 0.000 0.000 0.284 122 K C -1.308 175.076 176.600 -0.361 0.000 0.990 122 K CA -0.629 55.665 56.287 0.012 0.000 0.880 122 K CB 1.918 34.410 32.500 -0.013 0.000 1.488 122 K HN 0.485 nan 8.250 nan 0.000 0.425 123 G N -0.083 108.121 108.800 -0.992 0.000 2.559 123 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 123 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 123 G C -1.433 173.023 174.900 -0.740 0.000 1.424 123 G CA -0.344 44.168 45.100 -0.980 0.000 0.786 123 G HN 0.868 nan 8.290 nan 0.000 0.485 124 T N -1.663 112.789 114.554 -0.171 0.000 2.902 124 T HA 0.707 5.057 4.350 0.000 0.000 0.283 124 T C -0.402 174.479 174.700 0.301 0.000 1.009 124 T CA -0.646 61.490 62.100 0.060 0.000 1.051 124 T CB 1.851 70.753 68.868 0.057 0.000 0.999 124 T HN 0.933 nan 8.240 nan 0.000 0.474 125 L N 3.087 124.495 121.223 0.308 0.000 2.372 125 L HA 0.667 5.007 4.340 0.000 0.000 0.274 125 L C -0.169 176.837 176.870 0.227 0.000 0.988 125 L CA -0.348 54.666 54.840 0.290 0.000 0.833 125 L CB 1.718 43.962 42.059 0.309 0.000 1.236 125 L HN 1.119 nan 8.230 nan 0.000 0.410 126 T N 2.706 117.347 114.554 0.146 0.000 2.912 126 T HA 0.457 4.807 4.350 0.000 0.000 0.288 126 T C -0.809 173.934 174.700 0.071 0.000 1.030 126 T CA -0.820 61.361 62.100 0.135 0.000 1.020 126 T CB 1.785 70.710 68.868 0.096 0.000 1.056 126 T HN 0.494 nan 8.240 nan 0.000 0.480 127 L N 3.736 125.015 121.223 0.094 0.000 2.283 127 L HA 0.515 4.856 4.340 0.000 0.000 0.281 127 L C 0.054 176.949 176.870 0.042 0.000 1.033 127 L CA -0.425 54.442 54.840 0.046 0.000 0.848 127 L CB 0.188 42.296 42.059 0.082 0.000 1.226 127 L HN 1.048 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.413 120.400 0.022 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.301 56.287 0.024 0.000 0.838 128 K CB 0.000 32.514 32.500 0.024 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543