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 2iy2_1_B DATA FIRST_RESID 3 DATA SEQUENCE LPAPVKAIEK QGITIIKTFD APGGMKGYLG KYXXMGVTIY LTPDGKHAIS DATA SEQUENCE GYMYNEKGEN LSNTLIEKE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.000 3 L C 0.000 176.823 176.870 -0.078 0.000 0.000 3 L CA 0.000 54.813 54.840 -0.046 0.000 0.000 3 L CB 0.000 42.012 42.059 -0.078 0.000 0.000 4 P HA 0.082 nan 4.420 nan 0.000 0.266 4 P C 0.523 177.743 177.300 -0.133 0.000 1.193 4 P CA 0.172 63.204 63.100 -0.113 0.000 0.770 4 P CB 0.876 32.496 31.700 -0.134 0.000 0.836 5 A N 6.067 128.822 122.820 -0.109 0.000 1.903 5 A HA -0.170 4.164 4.320 0.024 0.000 0.219 5 A C -0.242 177.270 177.584 -0.120 0.000 1.191 5 A CA 1.918 53.892 52.037 -0.105 0.000 0.638 5 A CB -2.381 16.561 19.000 -0.097 0.000 0.823 5 A HN 0.563 nan 8.150 nan 0.000 0.451 6 P HA -0.046 nan 4.420 nan 0.000 0.221 6 P C 1.479 178.692 177.300 -0.146 0.000 1.150 6 P CA 1.332 64.355 63.100 -0.129 0.000 0.800 6 P CB -0.174 31.450 31.700 -0.127 0.000 0.787 7 V N 0.871 120.659 119.914 -0.209 0.000 2.407 7 V HA -0.136 3.999 4.120 0.024 0.000 0.245 7 V C 2.597 178.577 176.094 -0.190 0.000 1.041 7 V CA 1.546 63.683 62.300 -0.272 0.000 1.040 7 V CB -1.129 30.381 31.823 -0.522 0.000 0.671 7 V HN 0.076 nan 8.190 nan 0.000 0.455 8 K N 0.483 120.790 120.400 -0.155 0.000 2.160 8 K HA -0.200 4.135 4.320 0.024 0.000 0.206 8 K C 2.170 178.716 176.600 -0.089 0.000 1.047 8 K CA 1.627 57.851 56.287 -0.106 0.000 0.930 8 K CB -0.329 32.119 32.500 -0.087 0.000 0.720 8 K HN 0.508 nan 8.250 nan 0.000 0.450 9 A N 0.655 123.420 122.820 -0.091 0.000 2.016 9 A HA -0.017 4.317 4.320 0.024 0.000 0.217 9 A C 1.940 179.480 177.584 -0.074 0.000 1.162 9 A CA 0.760 52.752 52.037 -0.073 0.000 0.662 9 A CB -0.245 18.715 19.000 -0.067 0.000 0.812 9 A HN 0.152 nan 8.150 nan 0.000 0.450 10 I N -0.721 119.796 120.570 -0.089 0.000 2.406 10 I HA -0.151 4.033 4.170 0.024 0.000 0.249 10 I C 2.373 178.439 176.117 -0.085 0.000 1.122 10 I CA 0.820 62.067 61.300 -0.088 0.000 1.431 10 I CB -0.317 37.626 38.000 -0.096 0.000 1.087 10 I HN 0.287 nan 8.210 nan 0.000 0.424 11 E N 1.146 121.295 120.200 -0.085 0.000 2.097 11 E HA -0.241 4.124 4.350 0.024 0.000 0.196 11 E C 2.336 178.902 176.600 -0.057 0.000 1.000 11 E CA 1.533 57.893 56.400 -0.066 0.000 0.804 11 E CB -0.086 29.575 29.700 -0.066 0.000 0.740 11 E HN 0.310 nan 8.360 nan 0.000 0.454 12 K N 0.290 120.655 120.400 -0.058 0.000 2.281 12 K HA -0.147 4.188 4.320 0.024 0.000 0.203 12 K C 1.966 178.532 176.600 -0.057 0.000 1.046 12 K CA 0.960 57.217 56.287 -0.050 0.000 0.938 12 K CB -0.330 32.142 32.500 -0.047 0.000 0.737 12 K HN 0.339 nan 8.250 nan 0.000 0.458 13 Q N -1.095 118.660 119.800 -0.075 0.000 2.365 13 Q HA 0.204 4.558 4.340 0.024 0.000 0.203 13 Q C 0.821 176.743 176.000 -0.129 0.000 0.929 13 Q CA 0.463 56.205 55.803 -0.102 0.000 0.948 13 Q CB 0.793 29.459 28.738 -0.119 0.000 1.043 13 Q HN 0.578 nan 8.270 nan 0.000 0.505 14 G N 0.934 109.683 108.800 -0.084 0.000 2.167 14 G HA2 -0.201 3.774 3.960 0.024 0.000 0.194 14 G HA3 -0.201 3.774 3.960 0.024 0.000 0.194 14 G C -0.180 174.703 174.900 -0.028 0.000 1.027 14 G CA -0.556 44.512 45.100 -0.053 0.000 0.717 14 G HN 0.275 nan 8.290 nan 0.000 0.501 15 I N 1.338 121.886 120.570 -0.036 0.000 2.339 15 I HA 0.377 4.562 4.170 0.024 0.000 0.290 15 I C 0.547 176.669 176.117 0.007 0.000 0.994 15 I CA -0.524 60.775 61.300 -0.002 0.000 1.191 15 I CB 1.845 39.827 38.000 -0.030 0.000 1.343 15 I HN 0.114 nan 8.210 nan 0.000 0.458 16 T N 7.176 121.750 114.554 0.033 0.000 2.771 16 T HA 0.407 4.771 4.350 0.024 0.000 0.291 16 T C -0.015 174.705 174.700 0.034 0.000 0.954 16 T CA -0.577 61.540 62.100 0.028 0.000 1.045 16 T CB 0.202 69.091 68.868 0.034 0.000 0.917 16 T HN 0.196 nan 8.240 nan 0.000 0.484 17 I N 7.067 127.655 120.570 0.031 0.000 2.416 17 I HA 0.210 4.394 4.170 0.024 0.000 0.288 17 I C 1.015 177.173 176.117 0.068 0.000 1.051 17 I CA 0.068 61.404 61.300 0.060 0.000 1.375 17 I CB 1.028 39.068 38.000 0.067 0.000 1.407 17 I HN 0.763 nan 8.210 nan 0.000 0.516 18 I N 4.902 125.518 120.570 0.078 0.000 3.039 18 I HA 0.093 4.278 4.170 0.024 0.000 0.270 18 I C 0.601 176.756 176.117 0.064 0.000 1.150 18 I CA 0.588 61.923 61.300 0.060 0.000 1.448 18 I CB 0.240 38.270 38.000 0.049 0.000 1.197 18 I HN 0.511 nan 8.210 nan 0.000 0.450 19 K N -0.107 120.344 120.400 0.085 0.000 2.575 19 K HA 0.398 4.733 4.320 0.024 0.000 0.279 19 K C -0.960 175.673 176.600 0.055 0.000 0.969 19 K CA -0.610 55.718 56.287 0.068 0.000 0.868 19 K CB 2.420 34.963 32.500 0.070 0.000 1.457 19 K HN 0.002 nan 8.250 nan 0.000 0.426 20 T N -1.226 113.306 114.554 -0.037 0.000 2.945 20 T HA 0.825 5.190 4.350 0.024 0.000 0.286 20 T C -0.513 174.169 174.700 -0.030 0.000 1.025 20 T CA -0.745 61.206 62.100 -0.249 0.000 1.039 20 T CB 0.539 69.140 68.868 -0.445 0.000 1.068 20 T HN 0.478 nan 8.240 nan 0.000 0.497 21 F N -1.602 118.210 119.950 -0.230 0.000 2.686 21 F HA 0.694 5.235 4.527 0.023 0.000 0.311 21 F C -1.584 174.156 175.800 -0.101 0.000 1.128 21 F CA -1.363 56.563 58.000 -0.124 0.000 0.946 21 F CB 0.843 39.797 39.000 -0.075 0.000 1.336 21 F HN 0.325 nan 8.300 nan 0.000 0.457 22 D N 2.041 122.490 120.400 0.082 0.000 2.295 22 D HA 0.546 5.201 4.640 0.024 0.000 0.248 22 D C -0.300 176.100 176.300 0.167 0.000 1.154 22 D CA 0.197 54.208 54.000 0.019 0.000 0.857 22 D CB 1.734 42.559 40.800 0.041 0.000 1.117 22 D HN 0.915 nan 8.370 nan 0.000 0.468 23 A N 3.588 126.459 122.820 0.084 0.000 2.311 23 A HA 0.731 5.065 4.320 0.024 0.000 0.334 23 A C -2.330 175.334 177.584 0.134 0.000 1.139 23 A CA -1.260 50.920 52.037 0.239 0.000 0.830 23 A CB 0.577 19.769 19.000 0.321 0.000 1.234 23 A HN 0.302 nan 8.150 nan 0.000 0.483 24 P HA 0.402 nan 4.420 nan 0.000 0.274 24 P C 0.836 178.154 177.300 0.029 0.000 1.260 24 P CA 1.205 64.340 63.100 0.058 0.000 0.793 24 P CB 0.425 32.152 31.700 0.044 0.000 1.048 25 G N -0.738 108.073 108.800 0.018 0.000 2.153 25 G HA2 -0.067 3.907 3.960 0.024 0.000 0.252 25 G HA3 -0.067 3.907 3.960 0.024 0.000 0.252 25 G C 0.826 175.735 174.900 0.014 0.000 0.994 25 G CA 0.517 45.622 45.100 0.008 0.000 0.698 25 G HN 1.094 nan 8.290 nan 0.000 0.521 26 G N -1.505 107.308 108.800 0.021 0.000 2.179 26 G HA2 -0.192 3.783 3.960 0.024 0.000 0.257 26 G HA3 -0.192 3.783 3.960 0.024 0.000 0.257 26 G C 0.368 175.284 174.900 0.027 0.000 1.010 26 G CA 1.150 46.263 45.100 0.021 0.000 0.736 26 G HN 1.017 nan 8.290 nan 0.000 0.513 27 M N -0.391 119.232 119.600 0.040 0.000 2.367 27 M HA 0.429 4.924 4.480 0.024 0.000 0.339 27 M C 0.474 176.787 176.300 0.021 0.000 1.177 27 M CA -0.762 54.579 55.300 0.068 0.000 1.068 27 M CB 1.455 34.134 32.600 0.132 0.000 1.602 27 M HN 0.180 nan 8.290 nan 0.000 0.457 28 K N 0.914 121.309 120.400 -0.008 0.000 2.227 28 K HA 0.529 4.864 4.320 0.024 0.000 0.280 28 K C -0.042 176.362 176.600 -0.327 0.000 1.041 28 K CA -0.212 55.972 56.287 -0.171 0.000 0.905 28 K CB 0.921 33.343 32.500 -0.130 0.000 1.068 28 K HN 0.901 nan 8.250 nan 0.000 0.470 29 G N 3.018 111.323 108.800 -0.825 0.000 2.367 29 G HA2 0.365 4.340 3.960 0.024 0.000 0.314 29 G HA3 0.365 4.340 3.960 0.024 0.000 0.314 29 G C -1.493 172.640 174.900 -1.279 0.000 1.130 29 G CA -0.380 43.842 45.100 -1.462 0.000 0.864 29 G HN 0.512 nan 8.290 nan 0.000 0.486 30 Y N 0.520 120.458 120.300 -0.602 0.000 2.361 30 Y HA 0.423 4.988 4.550 0.025 0.000 0.337 30 Y C -0.129 175.779 175.900 0.014 0.000 0.965 30 Y CA -0.880 57.099 58.100 -0.202 0.000 1.091 30 Y CB 2.398 40.760 38.460 -0.163 0.000 1.182 30 Y HN 0.490 nan 8.280 nan 0.000 0.450 31 L N 3.415 124.799 121.223 0.269 0.000 2.275 31 L HA 0.899 5.254 4.340 0.024 0.000 0.288 31 L C 0.076 177.019 176.870 0.122 0.000 1.046 31 L CA 0.266 55.221 54.840 0.192 0.000 0.805 31 L CB 0.695 42.839 42.059 0.142 0.000 1.193 31 L HN 0.736 nan 8.230 nan 0.000 0.426 32 G N 2.655 111.505 108.800 0.083 0.000 2.816 32 G HA2 0.798 4.773 3.960 0.024 0.000 0.288 32 G HA3 0.798 4.773 3.960 0.024 0.000 0.288 32 G C -1.646 173.292 174.900 0.063 0.000 1.334 32 G CA -0.203 44.936 45.100 0.065 0.000 0.978 32 G HN 0.716 nan 8.290 nan 0.000 0.493 33 K N -0.926 119.516 120.400 0.070 0.000 2.378 33 K HA 0.744 5.079 4.320 0.024 0.000 0.252 33 K C -1.575 175.118 176.600 0.155 0.000 0.931 33 K CA -0.902 55.436 56.287 0.086 0.000 0.794 33 K CB 1.606 34.141 32.500 0.057 0.000 1.181 33 K HN 0.958 nan 8.250 nan 0.000 0.425 38 G N 1.882 110.706 108.800 0.040 0.000 2.442 38 G HA2 0.557 4.532 3.960 0.024 0.000 0.249 38 G HA3 0.557 4.532 3.960 0.024 0.000 0.249 38 G C -0.315 174.632 174.900 0.077 0.000 1.263 38 G CA -0.353 44.779 45.100 0.054 0.000 0.846 38 G HN 0.774 nan 8.290 nan 0.000 0.555 39 V N -0.273 119.678 119.914 0.062 0.000 2.925 39 V HA 0.932 5.067 4.120 0.024 0.000 0.311 39 V C -0.161 175.940 176.094 0.012 0.000 1.104 39 V CA -0.606 61.712 62.300 0.029 0.000 0.954 39 V CB 1.783 33.623 31.823 0.028 0.000 1.022 39 V HN 1.062 nan 8.190 nan 0.000 0.427 40 T N 1.667 116.203 114.554 -0.031 0.000 2.841 40 T HA 0.839 5.204 4.350 0.024 0.000 0.283 40 T C -0.632 173.956 174.700 -0.187 0.000 1.000 40 T CA -0.453 61.605 62.100 -0.069 0.000 0.977 40 T CB 1.454 70.325 68.868 0.004 0.000 0.979 40 T HN 0.757 nan 8.240 nan 0.000 0.446 41 I N 2.442 122.842 120.570 -0.284 0.000 2.465 41 I HA 0.426 4.610 4.170 0.024 0.000 0.291 41 I C -1.278 174.612 176.117 -0.377 0.000 1.014 41 I CA -1.209 59.964 61.300 -0.211 0.000 1.093 41 I CB 1.929 39.868 38.000 -0.102 0.000 1.267 41 I HN 0.664 nan 8.210 nan 0.000 0.431 42 Y N 5.925 126.263 120.300 0.064 0.000 2.328 42 Y HA 0.490 5.053 4.550 0.022 0.000 0.336 42 Y C -0.367 175.569 175.900 0.059 0.000 0.960 42 Y CA -0.762 57.366 58.100 0.046 0.000 1.134 42 Y CB 1.800 40.282 38.460 0.037 0.000 1.166 42 Y HN 0.369 nan 8.280 nan 0.000 0.464 43 L N 4.535 125.878 121.223 0.200 0.000 2.292 43 L HA 0.481 4.836 4.340 0.024 0.000 0.284 43 L C 0.484 177.435 176.870 0.135 0.000 1.065 43 L CA -0.153 54.779 54.840 0.154 0.000 0.806 43 L CB 0.931 43.116 42.059 0.210 0.000 1.175 43 L HN 0.760 nan 8.230 nan 0.000 0.431 44 T N 2.255 116.885 114.554 0.127 0.000 2.856 44 T HA 0.242 4.607 4.350 0.024 0.000 0.306 44 T C -1.791 172.964 174.700 0.090 0.000 1.062 44 T CA -1.074 61.094 62.100 0.113 0.000 1.083 44 T CB 0.420 69.375 68.868 0.145 0.000 0.984 44 T HN 0.564 nan 8.240 nan 0.000 0.542 45 P HA -0.118 nan 4.420 nan 0.000 0.217 45 P C 1.161 178.493 177.300 0.053 0.000 1.148 45 P CA 1.234 64.364 63.100 0.051 0.000 0.828 45 P CB -0.127 31.596 31.700 0.038 0.000 0.783 46 D N -1.262 119.181 120.400 0.072 0.000 2.350 46 D HA -0.028 4.626 4.640 0.024 0.000 0.216 46 D C 1.468 177.794 176.300 0.044 0.000 0.968 46 D CA 1.068 55.108 54.000 0.067 0.000 0.894 46 D CB -1.297 39.563 40.800 0.101 0.000 0.909 46 D HN 0.234 nan 8.370 nan 0.000 0.520 47 G N 0.404 109.232 108.800 0.047 0.000 2.155 47 G HA2 -0.382 3.593 3.960 0.024 0.000 0.257 47 G HA3 -0.382 3.593 3.960 0.024 0.000 0.257 47 G C 0.903 175.774 174.900 -0.048 0.000 0.983 47 G CA 0.656 45.766 45.100 0.016 0.000 0.676 47 G HN 0.513 nan 8.290 nan 0.000 0.528 48 K N -0.842 119.497 120.400 -0.101 0.000 2.373 48 K HA 0.255 4.589 4.320 0.024 0.000 0.200 48 K C 0.233 176.409 176.600 -0.707 0.000 1.054 48 K CA 0.122 56.199 56.287 -0.350 0.000 1.065 48 K CB 0.644 32.913 32.500 -0.385 0.000 0.886 48 K HN 0.625 nan 8.250 nan 0.000 0.546 49 H N -0.493 118.573 119.070 -0.006 0.000 2.717 49 H HA 0.623 5.193 4.556 0.023 0.000 0.366 49 H C -1.233 174.095 175.328 0.000 0.000 1.132 49 H CA -0.896 55.149 56.048 -0.005 0.000 1.180 49 H CB 2.188 31.953 29.762 0.006 0.000 1.678 49 H HN 0.074 nan 8.280 nan 0.000 0.537 50 A N 2.359 125.231 122.820 0.085 0.000 2.515 50 A HA 0.689 5.024 4.320 0.024 0.000 0.298 50 A C -1.323 176.302 177.584 0.067 0.000 1.059 50 A CA -0.607 51.461 52.037 0.053 0.000 0.698 50 A CB 1.017 19.990 19.000 -0.045 0.000 1.289 50 A HN 0.626 nan 8.150 nan 0.000 0.404 51 I N 1.462 122.095 120.570 0.104 0.000 2.410 51 I HA 0.344 4.528 4.170 0.024 0.000 0.286 51 I C 0.389 176.575 176.117 0.115 0.000 1.009 51 I CA -0.394 60.973 61.300 0.111 0.000 1.111 51 I CB 2.092 40.176 38.000 0.141 0.000 1.262 51 I HN 0.527 nan 8.210 nan 0.000 0.443 52 S N 4.630 120.356 115.700 0.043 0.000 2.439 52 S HA 0.833 5.318 4.470 0.024 0.000 0.282 52 S C 0.140 174.726 174.600 -0.023 0.000 1.170 52 S CA 0.335 58.533 58.200 -0.004 0.000 1.054 52 S CB 0.341 63.516 63.200 -0.042 0.000 0.956 52 S HN 0.973 nan 8.310 nan 0.000 0.490 53 G N 3.929 112.691 108.800 -0.063 0.000 2.455 53 G HA2 0.218 4.192 3.960 0.024 0.000 0.223 53 G HA3 0.218 4.192 3.960 0.024 0.000 0.223 53 G C -2.103 172.648 174.900 -0.249 0.000 1.226 53 G CA -0.709 44.241 45.100 -0.250 0.000 0.948 53 G HN 0.586 nan 8.290 nan 0.000 0.478 54 Y N 0.333 120.743 120.300 0.183 0.000 2.350 54 Y HA 0.681 5.242 4.550 0.017 0.000 0.338 54 Y C 0.579 176.446 175.900 -0.055 0.000 0.961 54 Y CA -0.672 57.464 58.100 0.061 0.000 1.100 54 Y CB 2.222 40.659 38.460 -0.038 0.000 1.179 54 Y HN 0.592 nan 8.280 nan 0.000 0.454 55 M N 4.270 123.853 119.600 -0.028 0.000 2.188 55 M HA 0.448 4.943 4.480 0.024 0.000 0.357 55 M C -1.906 174.243 176.300 -0.252 0.000 1.204 55 M CA -0.305 54.884 55.300 -0.186 0.000 1.095 55 M CB 0.708 33.045 32.600 -0.437 0.000 1.604 55 M HN 0.693 nan 8.290 nan 0.000 0.464 56 Y N 3.380 123.677 120.300 -0.005 0.000 2.429 56 Y HA 0.365 4.928 4.550 0.021 0.000 0.342 56 Y C 0.255 176.149 175.900 -0.010 0.000 1.004 56 Y CA -0.765 57.339 58.100 0.006 0.000 1.075 56 Y CB 1.213 39.679 38.460 0.010 0.000 1.214 56 Y HN 0.772 nan 8.280 nan 0.000 0.455 57 N N 0.185 118.964 118.700 0.132 0.000 2.431 57 N HA 0.219 4.974 4.740 0.024 0.000 0.289 57 N C 0.953 176.510 175.510 0.078 0.000 1.277 57 N CA 0.251 53.347 53.050 0.077 0.000 0.972 57 N CB -0.178 38.337 38.487 0.047 0.000 1.143 57 N HN 0.715 nan 8.380 nan 0.000 0.578 58 E N -0.807 119.421 120.200 0.047 0.000 2.268 58 E HA -0.162 4.202 4.350 0.024 0.000 0.195 58 E C 1.149 177.768 176.600 0.032 0.000 0.995 58 E CA 1.627 58.048 56.400 0.034 0.000 0.836 58 E CB -0.841 28.873 29.700 0.023 0.000 0.763 58 E HN 0.763 nan 8.360 nan 0.000 0.491 59 K N -1.857 118.568 120.400 0.040 0.000 2.399 59 K HA 0.401 4.736 4.320 0.024 0.000 0.204 59 K C 1.255 177.886 176.600 0.051 0.000 1.023 59 K CA 0.289 56.597 56.287 0.035 0.000 1.127 59 K CB 0.451 32.967 32.500 0.027 0.000 0.856 59 K HN 0.576 nan 8.250 nan 0.000 0.514 60 G N 1.004 109.855 108.800 0.085 0.000 2.143 60 G HA2 -0.309 3.666 3.960 0.024 0.000 0.249 60 G HA3 -0.309 3.666 3.960 0.024 0.000 0.249 60 G C -0.338 174.699 174.900 0.228 0.000 0.981 60 G CA 0.392 45.574 45.100 0.136 0.000 0.665 60 G HN 0.374 nan 8.290 nan 0.000 0.528 61 E N 0.255 120.546 120.200 0.152 0.000 2.360 61 E HA 0.353 4.718 4.350 0.024 0.000 0.269 61 E C 0.442 177.071 176.600 0.048 0.000 1.022 61 E CA -0.274 56.184 56.400 0.096 0.000 0.887 61 E CB 0.789 30.513 29.700 0.040 0.000 0.990 61 E HN 0.415 nan 8.360 nan 0.000 0.426 62 N N 4.435 123.090 118.700 -0.075 0.000 2.439 62 N HA 0.083 4.837 4.740 0.024 0.000 0.243 62 N C 0.908 176.293 175.510 -0.209 0.000 1.088 62 N CA 0.091 52.898 53.050 -0.405 0.000 0.940 62 N CB 0.236 38.484 38.487 -0.398 0.000 1.180 62 N HN 0.616 nan 8.380 nan 0.000 0.505 63 L N 1.807 122.927 121.223 -0.172 0.000 2.156 63 L HA -0.076 4.278 4.340 0.024 0.000 0.208 63 L C 2.079 178.946 176.870 -0.004 0.000 1.095 63 L CA 0.569 55.377 54.840 -0.053 0.000 0.770 63 L CB -0.199 41.854 42.059 -0.010 0.000 0.914 63 L HN 0.429 nan 8.230 nan 0.000 0.439 64 S N 0.082 115.807 115.700 0.042 0.000 2.368 64 S HA -0.142 4.342 4.470 0.024 0.000 0.225 64 S C 1.730 176.387 174.600 0.095 0.000 1.030 64 S CA 1.208 59.505 58.200 0.162 0.000 0.999 64 S CB -0.277 63.132 63.200 0.349 0.000 0.844 64 S HN 0.425 nan 8.310 nan 0.000 0.459 65 N N 1.296 120.020 118.700 0.041 0.000 2.069 65 N HA -0.076 4.678 4.740 0.024 0.000 0.191 65 N C 1.824 177.324 175.510 -0.017 0.000 1.031 65 N CA 1.669 54.721 53.050 0.003 0.000 0.852 65 N CB -0.974 37.469 38.487 -0.074 0.000 1.018 65 N HN 0.356 nan 8.380 nan 0.000 0.423 66 T N 1.536 116.069 114.554 -0.035 0.000 2.708 66 T HA -0.102 4.263 4.350 0.024 0.000 0.266 66 T C 2.076 176.739 174.700 -0.062 0.000 1.037 66 T CA 0.760 62.834 62.100 -0.043 0.000 1.146 66 T CB -0.478 68.365 68.868 -0.042 0.000 0.865 66 T HN 0.166 nan 8.240 nan 0.000 0.435 67 L N 0.459 121.628 121.223 -0.091 0.000 2.012 67 L HA -0.061 4.294 4.340 0.024 0.000 0.210 67 L C 2.274 179.066 176.870 -0.130 0.000 1.073 67 L CA 1.534 56.272 54.840 -0.169 0.000 0.748 67 L CB -0.337 41.529 42.059 -0.322 0.000 0.891 67 L HN 0.254 nan 8.230 nan 0.000 0.431 68 I N -0.517 120.012 120.570 -0.067 0.000 2.226 68 I HA -0.294 3.891 4.170 0.024 0.000 0.245 68 I C 2.389 178.490 176.117 -0.026 0.000 1.100 68 I CA 1.319 62.602 61.300 -0.028 0.000 1.374 68 I CB -0.332 37.689 38.000 0.035 0.000 1.057 68 I HN 0.313 nan 8.210 nan 0.000 0.413 69 E N 0.814 120.998 120.200 -0.025 0.000 2.097 69 E HA -0.239 4.125 4.350 0.024 0.000 0.196 69 E C 1.919 178.500 176.600 -0.032 0.000 1.000 69 E CA 1.203 57.588 56.400 -0.025 0.000 0.804 69 E CB 0.118 29.802 29.700 -0.026 0.000 0.740 69 E HN 0.277 nan 8.360 nan 0.000 0.454 70 K N 0.518 120.890 120.400 -0.047 0.000 2.366 70 K HA 0.030 4.365 4.320 0.024 0.000 0.198 70 K C 0.584 177.156 176.600 -0.047 0.000 1.044 70 K CA 0.389 56.647 56.287 -0.048 0.000 0.973 70 K CB -0.019 32.445 32.500 -0.060 0.000 0.767 70 K HN -0.053 nan 8.250 nan 0.000 0.475 71 E N 0.000 120.169 120.200 -0.052 0.000 2.725 71 E HA 0.000 4.365 4.350 0.024 0.000 0.291 71 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 71 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 71 E HN 0.000 nan 8.360 nan 0.000 0.440