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 1u21_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.032 174.990 0.070 0.000 1.270 10 C CA 0.000 59.059 59.018 0.069 0.000 1.963 10 C CB 0.000 27.774 27.740 0.057 0.000 2.134 11 P HA 0.122 nan 4.420 nan 0.000 0.220 11 P C -0.540 176.848 177.300 0.147 0.000 1.148 11 P CA 0.935 64.152 63.100 0.194 0.000 0.803 11 P CB 0.141 32.027 31.700 0.309 0.000 0.782 12 L N -1.108 120.076 121.223 -0.065 0.000 2.516 12 L HA 0.584 4.924 4.340 0.001 0.000 0.267 12 L C -1.312 175.488 176.870 -0.116 0.000 0.957 12 L CA -0.629 54.140 54.840 -0.118 0.000 0.860 12 L CB 1.816 43.605 42.059 -0.450 0.000 1.265 12 L HN -0.241 nan 8.230 nan 0.000 0.403 13 M N 5.338 124.879 119.600 -0.097 0.000 2.446 13 M HA 0.656 5.137 4.480 0.001 0.000 0.294 13 M C -1.986 174.218 176.300 -0.160 0.000 1.158 13 M CA -0.591 54.590 55.300 -0.199 0.000 0.899 13 M CB 2.309 34.742 32.600 -0.277 0.000 1.687 13 M HN 0.380 nan 8.290 nan 0.000 0.455 14 V N 4.056 123.857 119.914 -0.189 0.000 2.540 14 V HA 0.557 4.678 4.120 0.001 0.000 0.302 14 V C -0.683 175.318 176.094 -0.155 0.000 1.035 14 V CA -0.786 61.432 62.300 -0.138 0.000 0.873 14 V CB 2.010 33.767 31.823 -0.110 0.000 0.992 14 V HN 0.856 nan 8.190 nan 0.000 0.428 15 K N 3.564 123.891 120.400 -0.122 0.000 2.397 15 K HA 0.810 5.131 4.320 0.001 0.000 0.253 15 K C -1.808 174.731 176.600 -0.102 0.000 0.932 15 K CA -0.469 55.754 56.287 -0.107 0.000 0.795 15 K CB 2.131 34.581 32.500 -0.083 0.000 1.159 15 K HN 0.478 nan 8.250 nan 0.000 0.424 16 V N 5.571 125.413 119.914 -0.120 0.000 2.588 16 V HA 0.482 4.603 4.120 0.001 0.000 0.304 16 V C -0.638 175.368 176.094 -0.147 0.000 1.042 16 V CA -0.875 61.333 62.300 -0.152 0.000 0.877 16 V CB 1.482 33.166 31.823 -0.232 0.000 0.996 16 V HN 0.720 nan 8.190 nan 0.000 0.425 17 L N 3.032 124.188 121.223 -0.111 0.000 2.333 17 L HA 0.668 5.009 4.340 0.001 0.000 0.269 17 L C -0.767 176.069 176.870 -0.056 0.000 1.010 17 L CA -0.583 54.216 54.840 -0.070 0.000 0.818 17 L CB 2.247 44.297 42.059 -0.015 0.000 1.306 17 L HN 0.583 nan 8.230 nan 0.000 0.430 18 D N 1.083 121.481 120.400 -0.004 0.000 2.392 18 D HA 0.358 4.999 4.640 0.001 0.000 0.228 18 D C 0.350 176.754 176.300 0.173 0.000 1.074 18 D CA -0.377 53.683 54.000 0.099 0.000 0.838 18 D CB 2.227 43.096 40.800 0.116 0.000 1.067 18 D HN 0.596 nan 8.370 nan 0.000 0.511 19 A N 3.333 126.294 122.820 0.235 0.000 2.167 19 A HA 0.032 4.353 4.320 0.001 0.000 0.214 19 A C 1.892 179.590 177.584 0.191 0.000 1.151 19 A CA 0.463 52.612 52.037 0.186 0.000 0.735 19 A CB 0.099 19.203 19.000 0.173 0.000 0.802 19 A HN 0.483 nan 8.150 nan 0.000 0.467 20 V N -0.339 119.739 119.914 0.272 0.000 2.379 20 V HA -0.112 4.008 4.120 0.001 0.000 0.243 20 V C 2.413 178.609 176.094 0.171 0.000 1.035 20 V CA 1.808 64.244 62.300 0.226 0.000 1.035 20 V CB -0.558 31.453 31.823 0.312 0.000 0.673 20 V HN 0.519 nan 8.190 nan 0.000 0.457 21 R N -0.189 120.419 120.500 0.180 0.000 2.265 21 R HA 0.270 4.611 4.340 0.001 0.000 0.194 21 R C 1.336 177.692 176.300 0.093 0.000 0.931 21 R CA 0.662 56.837 56.100 0.125 0.000 1.032 21 R CB 0.390 30.765 30.300 0.126 0.000 0.980 21 R HN 0.550 nan 8.270 nan 0.000 0.497 22 G N 2.256 111.113 108.800 0.095 0.000 2.326 22 G HA2 -0.266 3.694 3.960 0.001 0.000 0.286 22 G HA3 -0.266 3.694 3.960 0.001 0.000 0.286 22 G C -0.196 174.736 174.900 0.054 0.000 1.096 22 G CA 0.530 45.671 45.100 0.068 0.000 1.003 22 G HN 0.446 nan 8.290 nan 0.000 0.503 23 S N -1.095 114.638 115.700 0.055 0.000 2.596 23 S HA 0.892 5.363 4.470 0.001 0.000 0.270 23 S C -2.843 171.769 174.600 0.020 0.000 1.155 23 S CA -0.925 57.299 58.200 0.040 0.000 0.827 23 S CB 3.134 66.365 63.200 0.052 0.000 1.130 23 S HN 0.357 nan 8.310 nan 0.000 0.467 24 P HA 0.272 nan 4.420 nan 0.000 0.267 24 P C -0.701 176.572 177.300 -0.046 0.000 1.200 24 P CA 0.015 63.099 63.100 -0.027 0.000 0.772 24 P CB 0.192 31.882 31.700 -0.018 0.000 0.855 25 A N 4.461 127.190 122.820 -0.153 0.000 2.316 25 A HA 0.451 4.771 4.320 0.001 0.000 0.311 25 A C 0.432 177.901 177.584 -0.191 0.000 1.339 25 A CA -0.713 51.135 52.037 -0.315 0.000 0.960 25 A CB -0.714 17.788 19.000 -0.830 0.000 1.152 25 A HN 0.456 nan 8.150 nan 0.000 0.547 26 I N 1.924 122.498 120.570 0.006 0.000 2.532 26 I HA 0.177 4.347 4.170 0.001 0.000 0.292 26 I C 0.404 176.549 176.117 0.047 0.000 1.014 26 I CA -0.505 60.804 61.300 0.016 0.000 1.340 26 I CB 0.634 38.656 38.000 0.037 0.000 1.422 26 I HN 0.713 nan 8.210 nan 0.000 0.528 27 N N 2.110 120.810 118.700 0.001 0.000 2.747 27 N HA -0.136 4.605 4.740 0.001 0.000 0.249 27 N C -0.801 174.714 175.510 0.007 0.000 1.107 27 N CA 0.344 53.396 53.050 0.005 0.000 0.707 27 N CB -1.028 37.472 38.487 0.022 0.000 1.054 27 N HN 0.275 nan 8.380 nan 0.000 0.555 28 V N 0.607 120.492 119.914 -0.047 0.000 2.461 28 V HA 0.518 4.639 4.120 0.001 0.000 0.275 28 V C 1.099 177.144 176.094 -0.081 0.000 1.047 28 V CA -0.606 61.648 62.300 -0.077 0.000 0.955 28 V CB 1.428 33.121 31.823 -0.217 0.000 0.988 28 V HN 0.368 nan 8.190 nan 0.000 0.471 29 A N 5.410 128.198 122.820 -0.054 0.000 2.401 29 A HA 0.643 4.963 4.320 0.001 0.000 0.259 29 A C -0.392 177.120 177.584 -0.120 0.000 1.103 29 A CA -0.208 51.772 52.037 -0.096 0.000 0.789 29 A CB 0.538 19.520 19.000 -0.029 0.000 1.035 29 A HN 0.712 nan 8.150 nan 0.000 0.491 30 V N 4.387 124.158 119.914 -0.238 0.000 2.686 30 V HA 0.379 4.500 4.120 0.001 0.000 0.306 30 V C -0.766 175.118 176.094 -0.350 0.000 1.065 30 V CA -0.606 61.583 62.300 -0.185 0.000 0.894 30 V CB 1.775 33.510 31.823 -0.146 0.000 1.004 30 V HN 0.968 nan 8.190 nan 0.000 0.424 31 H N 3.000 122.008 119.070 -0.103 0.000 2.547 31 H HA 0.614 5.171 4.556 0.001 0.000 0.342 31 H C -1.035 174.106 175.328 -0.311 0.000 1.048 31 H CA -0.464 55.439 56.048 -0.243 0.000 1.204 31 H CB 2.475 32.107 29.762 -0.217 0.000 1.493 31 H HN 0.404 nan 8.280 nan 0.000 0.511 32 V N 4.674 124.412 119.914 -0.294 0.000 2.483 32 V HA 0.358 4.478 4.120 0.001 0.000 0.295 32 V C -0.442 175.452 176.094 -0.334 0.000 1.035 32 V CA -0.573 61.647 62.300 -0.133 0.000 0.896 32 V CB 0.956 32.849 31.823 0.118 0.000 0.986 32 V HN 0.471 nan 8.190 nan 0.000 0.447 33 F N 2.627 122.683 119.950 0.178 0.000 2.577 33 F HA 0.720 5.248 4.527 0.001 0.000 0.318 33 F C 0.126 176.053 175.800 0.212 0.000 1.065 33 F CA -0.800 57.336 58.000 0.226 0.000 0.929 33 F CB 1.964 41.062 39.000 0.163 0.000 1.237 33 F HN 0.306 nan 8.300 nan 0.000 0.468 34 R N 1.983 122.679 120.500 0.326 0.000 2.599 34 R HA 0.368 4.708 4.340 0.001 0.000 0.295 34 R C -0.898 175.358 176.300 -0.073 0.000 0.963 34 R CA -0.899 55.107 56.100 -0.155 0.000 0.883 34 R CB 1.652 31.657 30.300 -0.490 0.000 1.171 34 R HN 0.740 nan 8.270 nan 0.000 0.450 35 K N 2.646 122.825 120.400 -0.368 0.000 2.368 35 K HA 0.227 4.547 4.320 0.001 0.000 0.282 35 K C -0.566 175.800 176.600 -0.391 0.000 1.035 35 K CA -0.043 55.847 56.287 -0.662 0.000 0.973 35 K CB 0.988 32.946 32.500 -0.903 0.000 0.957 35 K HN 0.660 nan 8.250 nan 0.000 0.474 36 A N 3.190 125.823 122.820 -0.312 0.000 2.246 36 A HA 0.458 4.779 4.320 0.001 0.000 0.291 36 A C 0.995 178.461 177.584 -0.197 0.000 1.103 36 A CA 0.258 52.179 52.037 -0.193 0.000 0.844 36 A CB 0.677 19.604 19.000 -0.122 0.000 1.136 36 A HN 0.916 nan 8.150 nan 0.000 0.500 37 A N -0.130 122.609 122.820 -0.135 0.000 2.070 37 A HA -0.083 4.238 4.320 0.001 0.000 0.220 37 A C 1.236 178.752 177.584 -0.115 0.000 1.159 37 A CA 1.952 53.919 52.037 -0.117 0.000 0.656 37 A CB -0.619 18.333 19.000 -0.080 0.000 0.800 37 A HN 0.851 nan 8.150 nan 0.000 0.453 38 D N -2.500 117.832 120.400 -0.114 0.000 2.328 38 D HA 0.034 4.675 4.640 0.001 0.000 0.226 38 D C 0.244 176.461 176.300 -0.138 0.000 1.066 38 D CA 0.601 54.539 54.000 -0.103 0.000 0.861 38 D CB -0.137 40.618 40.800 -0.075 0.000 0.912 38 D HN 0.314 nan 8.370 nan 0.000 0.521 39 D N -0.822 119.457 120.400 -0.202 0.000 2.839 39 D HA -0.142 4.498 4.640 0.001 0.000 0.194 39 D C -0.211 175.868 176.300 -0.368 0.000 0.988 39 D CA 1.331 55.165 54.000 -0.277 0.000 1.009 39 D CB -1.484 39.202 40.800 -0.191 0.000 1.067 39 D HN 0.534 nan 8.370 nan 0.000 0.444 40 T N -2.370 112.012 114.554 -0.288 0.000 2.849 40 T HA 0.429 4.780 4.350 0.001 0.000 0.284 40 T C 0.240 174.720 174.700 -0.365 0.000 1.004 40 T CA -0.442 61.506 62.100 -0.253 0.000 1.021 40 T CB 0.851 69.662 68.868 -0.096 0.000 1.013 40 T HN 0.165 nan 8.240 nan 0.000 0.527 41 W N 1.303 122.560 121.300 -0.071 0.000 2.367 41 W HA 0.383 5.044 4.660 0.001 0.000 0.329 41 W C 0.410 176.977 176.519 0.080 0.000 1.066 41 W CA -0.706 56.609 57.345 -0.050 0.000 1.435 41 W CB 0.299 29.627 29.460 -0.220 0.000 1.296 41 W HN 0.658 nan 8.180 nan 0.000 0.401 42 E N 4.742 125.130 120.200 0.313 0.000 2.259 42 E HA 0.169 4.520 4.350 0.001 0.000 0.281 42 E C -2.040 174.820 176.600 0.433 0.000 1.027 42 E CA -1.948 54.628 56.400 0.293 0.000 0.838 42 E CB 0.741 30.539 29.700 0.164 0.000 1.066 42 E HN -0.041 nan 8.360 nan 0.000 0.401 43 P HA -0.065 nan 4.420 nan 0.000 0.268 43 P C -0.743 176.655 177.300 0.163 0.000 1.204 43 P CA 0.399 63.606 63.100 0.178 0.000 0.768 43 P CB 0.376 32.142 31.700 0.111 0.000 0.842 44 F N 2.804 122.709 119.950 -0.076 0.000 2.531 44 F HA 0.595 5.123 4.527 0.001 0.000 0.273 44 F C 0.062 175.833 175.800 -0.048 0.000 0.960 44 F CA 0.555 58.560 58.000 0.009 0.000 1.207 44 F CB 0.388 39.462 39.000 0.124 0.000 1.012 44 F HN 0.410 nan 8.300 nan 0.000 0.738 45 A N -0.319 122.448 122.820 -0.087 0.000 2.601 45 A HA 0.674 4.994 4.320 0.001 0.000 0.291 45 A C -1.094 176.385 177.584 -0.175 0.000 1.075 45 A CA 0.076 52.000 52.037 -0.189 0.000 0.671 45 A CB 0.611 19.485 19.000 -0.210 0.000 1.277 45 A HN 0.526 nan 8.150 nan 0.000 0.417 46 S N -0.946 114.641 115.700 -0.188 0.000 2.656 46 S HA 1.000 5.470 4.470 0.001 0.000 0.273 46 S C -0.111 174.358 174.600 -0.219 0.000 1.168 46 S CA 0.040 58.086 58.200 -0.257 0.000 0.817 46 S CB 1.157 64.151 63.200 -0.343 0.000 1.146 46 S HN 2.739 nan 8.310 nan 0.000 0.475 47 G N 0.072 108.718 108.800 -0.256 0.000 2.325 47 G HA2 0.564 4.525 3.960 0.001 0.000 0.295 47 G HA3 0.564 4.525 3.960 0.001 0.000 0.295 47 G C -2.318 172.476 174.900 -0.176 0.000 1.274 47 G CA -0.557 44.436 45.100 -0.178 0.000 0.857 47 G HN 1.068 nan 8.290 nan 0.000 0.499 48 K N -1.132 119.197 120.400 -0.118 0.000 2.482 48 K HA 0.748 5.069 4.320 0.001 0.000 0.257 48 K C -0.121 176.432 176.600 -0.078 0.000 0.969 48 K CA -0.628 55.598 56.287 -0.101 0.000 0.842 48 K CB 1.895 34.349 32.500 -0.076 0.000 1.359 48 K HN 0.837 nan 8.250 nan 0.000 0.441 49 T N -0.797 113.708 114.554 -0.082 0.000 2.918 49 T HA 0.142 4.492 4.350 0.001 0.000 0.302 49 T C 0.706 175.382 174.700 -0.040 0.000 1.045 49 T CA -0.447 61.611 62.100 -0.070 0.000 1.114 49 T CB 0.772 69.580 68.868 -0.100 0.000 0.965 49 T HN 0.710 nan 8.240 nan 0.000 0.540 50 S N 1.396 117.085 115.700 -0.019 0.000 2.632 50 S HA 0.229 4.700 4.470 0.001 0.000 0.267 50 S C 1.142 175.738 174.600 -0.007 0.000 1.193 50 S CA -0.663 57.535 58.200 -0.004 0.000 1.003 50 S CB 0.218 63.429 63.200 0.019 0.000 1.073 50 S HN 0.810 nan 8.310 nan 0.000 0.553 51 E N 0.440 120.639 120.200 -0.002 0.000 2.209 51 E HA -0.134 4.216 4.350 0.001 0.000 0.196 51 E C 1.902 178.502 176.600 0.001 0.000 0.993 51 E CA 1.396 57.796 56.400 0.001 0.000 0.819 51 E CB -0.175 29.525 29.700 0.000 0.000 0.745 51 E HN 0.744 nan 8.360 nan 0.000 0.477 52 S N -1.461 114.242 115.700 0.005 0.000 2.575 52 S HA 0.162 4.632 4.470 0.001 0.000 0.215 52 S C 1.494 176.091 174.600 -0.004 0.000 0.966 52 S CA 0.346 58.551 58.200 0.008 0.000 0.911 52 S CB 0.642 63.857 63.200 0.025 0.000 0.780 52 S HN 0.341 nan 8.310 nan 0.000 0.514 53 G N 0.570 109.357 108.800 -0.022 0.000 2.148 53 G HA2 -0.223 3.737 3.960 0.001 0.000 0.254 53 G HA3 -0.223 3.737 3.960 0.001 0.000 0.254 53 G C -0.304 174.557 174.900 -0.065 0.000 0.981 53 G CA 0.306 45.371 45.100 -0.058 0.000 0.670 53 G HN 0.632 nan 8.290 nan 0.000 0.528 54 E N -1.010 119.173 120.200 -0.029 0.000 2.244 54 E HA 0.710 5.061 4.350 0.001 0.000 0.266 54 E C -0.937 175.632 176.600 -0.051 0.000 0.914 54 E CA -1.110 55.254 56.400 -0.059 0.000 0.794 54 E CB 2.344 32.056 29.700 0.021 0.000 1.210 54 E HN 0.211 nan 8.360 nan 0.000 0.414 55 L N 2.590 123.714 121.223 -0.166 0.000 2.404 55 L HA 0.345 4.685 4.340 0.001 0.000 0.272 55 L C -1.276 175.451 176.870 -0.239 0.000 0.980 55 L CA -0.247 54.518 54.840 -0.124 0.000 0.836 55 L CB 0.947 42.932 42.059 -0.122 0.000 1.238 55 L HN 0.568 nan 8.230 nan 0.000 0.408 56 H N 3.019 122.052 119.070 -0.061 0.000 2.754 56 H HA 0.568 5.124 4.556 0.001 0.000 0.352 56 H C 0.612 175.900 175.328 -0.066 0.000 1.213 56 H CA -0.111 55.903 56.048 -0.056 0.000 1.244 56 H CB 2.080 31.815 29.762 -0.044 0.000 1.843 56 H HN 0.788 nan 8.280 nan 0.000 0.587 57 G N 0.701 109.542 108.800 0.068 0.000 2.143 57 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 57 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 57 G C 1.010 175.877 174.900 -0.055 0.000 0.991 57 G CA 0.600 45.703 45.100 0.005 0.000 0.689 57 G HN 0.510 nan 8.290 nan 0.000 0.522 58 L N -0.932 120.241 121.223 -0.084 0.000 2.141 58 L HA 0.239 4.579 4.340 0.001 0.000 0.209 58 L C 1.618 178.387 176.870 -0.168 0.000 1.094 58 L CA 1.865 56.628 54.840 -0.128 0.000 0.763 58 L CB 0.065 42.047 42.059 -0.129 0.000 0.908 58 L HN 0.472 nan 8.230 nan 0.000 0.437 59 T N -2.277 112.192 114.554 -0.142 0.000 2.693 59 T HA 0.384 4.734 4.350 0.001 0.000 0.304 59 T C -0.974 173.701 174.700 -0.042 0.000 1.471 59 T CA -0.228 61.796 62.100 -0.127 0.000 0.993 59 T CB 1.519 70.323 68.868 -0.107 0.000 1.554 59 T HN 0.114 nan 8.240 nan 0.000 0.496 60 T N -1.109 113.462 114.554 0.029 0.000 2.930 60 T HA 0.521 4.872 4.350 0.001 0.000 0.290 60 T C 1.002 175.801 174.700 0.165 0.000 1.052 60 T CA -0.426 61.718 62.100 0.073 0.000 1.017 60 T CB 1.722 70.622 68.868 0.053 0.000 1.137 60 T HN 0.752 nan 8.240 nan 0.000 0.511 61 E N 0.180 120.476 120.200 0.160 0.000 2.160 61 E HA -0.241 4.109 4.350 0.001 0.000 0.195 61 E C 1.758 178.472 176.600 0.189 0.000 0.991 61 E CA 1.585 58.106 56.400 0.201 0.000 0.810 61 E CB 0.004 29.788 29.700 0.139 0.000 0.742 61 E HN 0.836 nan 8.360 nan 0.000 0.466 62 E N 0.256 120.542 120.200 0.142 0.000 2.072 62 E HA -0.205 4.146 4.350 0.001 0.000 0.191 62 E C 2.026 178.723 176.600 0.162 0.000 0.985 62 E CA 0.929 57.402 56.400 0.122 0.000 0.801 62 E CB 0.020 29.770 29.700 0.083 0.000 0.750 62 E HN 0.258 nan 8.360 nan 0.000 0.452 63 E N -0.532 119.784 120.200 0.194 0.000 2.216 63 E HA -0.114 4.237 4.350 0.001 0.000 0.192 63 E C -0.008 176.876 176.600 0.474 0.000 0.988 63 E CA 0.122 56.674 56.400 0.254 0.000 0.834 63 E CB 0.096 29.891 29.700 0.158 0.000 0.772 63 E HN 0.142 nan 8.360 nan 0.000 0.479 64 F N 2.730 122.834 119.950 0.256 0.000 2.626 64 F HA 0.108 4.636 4.527 0.001 0.000 0.353 64 F C 0.196 176.084 175.800 0.148 0.000 1.230 64 F CA -1.202 56.938 58.000 0.233 0.000 1.298 64 F CB -0.673 38.404 39.000 0.127 0.000 1.670 64 F HN -0.299 nan 8.300 nan 0.000 0.633 65 V N 0.363 120.410 119.914 0.221 0.000 3.441 65 V HA 0.324 4.445 4.120 0.001 0.000 0.300 65 V C 0.767 176.847 176.094 -0.025 0.000 1.062 65 V CA -1.033 61.308 62.300 0.069 0.000 1.064 65 V CB 0.587 32.474 31.823 0.105 0.000 1.197 65 V HN 0.410 nan 8.190 nan 0.000 0.451 66 E N 0.651 120.831 120.200 -0.034 0.000 2.442 66 E HA 0.428 4.779 4.350 0.001 0.000 0.262 66 E C 0.042 176.632 176.600 -0.018 0.000 1.004 66 E CA 1.221 57.597 56.400 -0.040 0.000 0.928 66 E CB 0.559 30.241 29.700 -0.031 0.000 0.937 66 E HN 1.264 nan 8.360 nan 0.000 0.446 67 G N 2.837 111.628 108.800 -0.016 0.000 2.322 67 G HA2 0.278 4.239 3.960 0.001 0.000 0.295 67 G HA3 0.278 4.239 3.960 0.001 0.000 0.295 67 G C -1.212 173.557 174.900 -0.219 0.000 1.369 67 G CA -0.824 44.150 45.100 -0.211 0.000 0.821 67 G HN 0.471 nan 8.290 nan 0.000 0.536 68 I N 0.923 121.285 120.570 -0.347 0.000 2.321 68 I HA 0.424 4.594 4.170 0.001 0.000 0.291 68 I C -0.799 175.116 176.117 -0.336 0.000 0.998 68 I CA -0.586 60.582 61.300 -0.220 0.000 1.227 68 I CB 1.077 39.003 38.000 -0.124 0.000 1.368 68 I HN 0.358 nan 8.210 nan 0.000 0.466 69 Y N 4.864 124.959 120.300 -0.342 0.000 2.487 69 Y HA 0.525 5.076 4.550 0.001 0.000 0.337 69 Y C 0.033 175.730 175.900 -0.339 0.000 1.076 69 Y CA -0.869 57.014 58.100 -0.363 0.000 1.115 69 Y CB 1.701 39.733 38.460 -0.715 0.000 1.235 69 Y HN 0.397 nan 8.280 nan 0.000 0.468 70 K N 1.156 121.532 120.400 -0.039 0.000 2.426 70 K HA 0.710 5.030 4.320 0.001 0.000 0.254 70 K C -2.181 174.463 176.600 0.074 0.000 0.936 70 K CA -0.565 55.630 56.287 -0.154 0.000 0.801 70 K CB 1.333 33.400 32.500 -0.720 0.000 1.139 70 K HN 0.500 nan 8.250 nan 0.000 0.424 71 V N 4.276 124.272 119.914 0.138 0.000 2.334 71 V HA 0.268 4.389 4.120 0.001 0.000 0.281 71 V C -0.447 175.703 176.094 0.094 0.000 1.016 71 V CA -0.651 61.737 62.300 0.146 0.000 0.832 71 V CB 1.165 33.104 31.823 0.193 0.000 0.999 71 V HN 0.825 nan 8.190 nan 0.000 0.439 72 E N 5.947 126.210 120.200 0.104 0.000 2.134 72 E HA 0.519 4.870 4.350 0.001 0.000 0.278 72 E C -1.245 175.384 176.600 0.049 0.000 0.959 72 E CA -0.571 55.866 56.400 0.062 0.000 0.783 72 E CB 1.281 31.015 29.700 0.056 0.000 1.095 72 E HN 0.656 nan 8.360 nan 0.000 0.399 73 I N 3.701 124.279 120.570 0.013 0.000 2.354 73 I HA 0.183 4.354 4.170 0.001 0.000 0.292 73 I C -0.493 175.639 176.117 0.026 0.000 0.989 73 I CA -0.880 60.406 61.300 -0.023 0.000 1.188 73 I CB 1.558 39.497 38.000 -0.102 0.000 1.342 73 I HN 0.397 nan 8.210 nan 0.000 0.457 74 D N 4.862 125.285 120.400 0.038 0.000 2.631 74 D HA 0.066 4.707 4.640 0.001 0.000 0.227 74 D C 1.542 177.890 176.300 0.080 0.000 1.146 74 D CA 0.024 54.082 54.000 0.097 0.000 1.009 74 D CB 0.806 41.673 40.800 0.113 0.000 1.057 74 D HN 0.634 nan 8.370 nan 0.000 0.509 75 T N -1.780 112.825 114.554 0.085 0.000 2.904 75 T HA -0.167 4.183 4.350 0.001 0.000 0.267 75 T C 1.741 176.596 174.700 0.259 0.000 1.059 75 T CA 0.654 62.818 62.100 0.107 0.000 1.137 75 T CB 0.258 69.209 68.868 0.138 0.000 0.879 75 T HN 0.194 nan 8.240 nan 0.000 0.467 76 K N 1.078 121.624 120.400 0.243 0.000 2.057 76 K HA -0.052 4.268 4.320 0.001 0.000 0.207 76 K C 2.534 179.256 176.600 0.204 0.000 1.049 76 K CA 1.403 57.842 56.287 0.252 0.000 0.931 76 K CB -0.337 32.253 32.500 0.150 0.000 0.714 76 K HN 0.309 nan 8.250 nan 0.000 0.440 77 S N 0.092 115.880 115.700 0.146 0.000 2.382 77 S HA -0.173 4.298 4.470 0.001 0.000 0.228 77 S C 1.544 176.193 174.600 0.081 0.000 1.027 77 S CA 1.252 59.513 58.200 0.102 0.000 0.991 77 S CB -0.480 62.771 63.200 0.085 0.000 0.823 77 S HN 0.440 nan 8.310 nan 0.000 0.469 78 Y N 0.890 121.148 120.300 -0.069 0.000 2.097 78 Y HA -0.236 4.315 4.550 0.001 0.000 0.282 78 Y C 1.887 177.672 175.900 -0.192 0.000 1.152 78 Y CA 1.527 59.501 58.100 -0.210 0.000 1.136 78 Y CB -0.628 37.592 38.460 -0.401 0.000 0.975 78 Y HN 0.294 nan 8.280 nan 0.000 0.498 79 W N 0.785 122.095 121.300 0.017 0.000 2.381 79 W HA -0.145 4.516 4.660 0.001 0.000 0.301 79 W C 2.390 178.859 176.519 -0.084 0.000 1.205 79 W CA 0.929 58.235 57.345 -0.065 0.000 1.285 79 W CB -0.186 29.319 29.460 0.076 0.000 1.133 79 W HN -0.163 nan 8.180 nan 0.000 0.521 80 K N 0.311 120.820 120.400 0.182 0.000 2.103 80 K HA -0.143 4.177 4.320 0.001 0.000 0.207 80 K C 2.078 178.697 176.600 0.033 0.000 1.048 80 K CA 1.506 57.854 56.287 0.102 0.000 0.930 80 K CB -0.949 31.600 32.500 0.083 0.000 0.716 80 K HN 0.187 nan 8.250 nan 0.000 0.444 81 A N 0.917 123.721 122.820 -0.027 0.000 2.070 81 A HA -0.076 4.245 4.320 0.001 0.000 0.220 81 A C 1.917 179.451 177.584 -0.083 0.000 1.159 81 A CA 1.000 52.998 52.037 -0.065 0.000 0.656 81 A CB -0.369 18.570 19.000 -0.102 0.000 0.800 81 A HN 0.211 nan 8.150 nan 0.000 0.453 82 L N -1.259 119.902 121.223 -0.103 0.000 2.629 82 L HA 0.269 4.609 4.340 0.001 0.000 0.230 82 L C 1.541 178.433 176.870 0.037 0.000 1.151 82 L CA 0.455 55.263 54.840 -0.053 0.000 0.924 82 L CB -0.090 41.919 42.059 -0.083 0.000 1.137 82 L HN 0.527 nan 8.230 nan 0.000 0.457 83 G N 0.670 109.496 108.800 0.043 0.000 2.157 83 G HA2 -0.275 3.686 3.960 0.001 0.000 0.248 83 G HA3 -0.275 3.686 3.960 0.001 0.000 0.248 83 G C 0.121 175.067 174.900 0.077 0.000 0.979 83 G CA -0.158 44.973 45.100 0.052 0.000 0.650 83 G HN 0.291 nan 8.290 nan 0.000 0.529 84 I N 1.405 122.050 120.570 0.124 0.000 2.412 84 I HA 0.462 4.633 4.170 0.001 0.000 0.296 84 I C 0.145 176.329 176.117 0.111 0.000 0.987 84 I CA -0.677 60.695 61.300 0.120 0.000 1.180 84 I CB 2.063 40.155 38.000 0.154 0.000 1.340 84 I HN 0.016 nan 8.210 nan 0.000 0.455 85 S N 7.483 123.221 115.700 0.063 0.000 2.434 85 S HA 0.367 4.838 4.470 0.001 0.000 0.318 85 S C -2.153 172.429 174.600 -0.030 0.000 1.062 85 S CA -1.042 57.182 58.200 0.040 0.000 1.116 85 S CB 0.310 63.536 63.200 0.043 0.000 0.977 85 S HN 0.428 nan 8.310 nan 0.000 0.480 86 P HA 0.325 nan 4.420 nan 0.000 0.280 86 P C 0.502 177.588 177.300 -0.357 0.000 1.272 86 P CA -0.747 62.187 63.100 -0.276 0.000 0.819 86 P CB 0.794 32.418 31.700 -0.127 0.000 1.122 87 F N 0.432 119.902 119.950 -0.799 0.000 2.187 87 F HA 0.009 4.536 4.527 0.001 0.000 0.295 87 F C 0.948 176.447 175.800 -0.502 0.000 1.091 87 F CA 1.040 58.566 58.000 -0.790 0.000 1.308 87 F CB -0.634 37.727 39.000 -1.066 0.000 1.030 87 F HN 0.295 nan 8.300 nan 0.000 0.487 88 H N 0.404 119.399 119.070 -0.126 0.000 2.525 88 H HA 0.175 4.731 4.556 0.001 0.000 0.339 88 H C 1.261 176.503 175.328 -0.143 0.000 1.109 88 H CA -0.229 55.745 56.048 -0.123 0.000 1.352 88 H CB 0.778 30.641 29.762 0.169 0.000 1.461 88 H HN 0.029 nan 8.280 nan 0.000 0.533 89 E N 1.549 121.656 120.200 -0.154 0.000 2.072 89 E HA -0.078 4.272 4.350 0.001 0.000 0.191 89 E C -0.023 176.566 176.600 -0.018 0.000 0.985 89 E CA 1.269 57.584 56.400 -0.142 0.000 0.801 89 E CB 0.033 29.563 29.700 -0.283 0.000 0.750 89 E HN 0.821 nan 8.360 nan 0.000 0.452 90 H N -3.313 115.798 119.070 0.069 0.000 2.932 90 H HA 0.664 5.220 4.556 0.001 0.000 0.307 90 H C -1.345 173.936 175.328 -0.079 0.000 1.391 90 H CA -0.654 55.397 56.048 0.006 0.000 1.130 90 H CB 0.804 30.566 29.762 -0.000 0.000 1.836 90 H HN 0.009 nan 8.280 nan 0.000 0.522 91 A N 0.386 123.151 122.820 -0.092 0.000 2.317 91 A HA 0.594 4.915 4.320 0.001 0.000 0.327 91 A C -0.683 176.887 177.584 -0.023 0.000 1.178 91 A CA -0.630 51.190 52.037 -0.362 0.000 0.817 91 A CB 0.725 19.193 19.000 -0.887 0.000 1.189 91 A HN 0.660 nan 8.150 nan 0.000 0.489 92 E N 1.057 121.299 120.200 0.069 0.000 2.224 92 E HA 0.533 4.883 4.350 0.001 0.000 0.265 92 E C -1.556 175.102 176.600 0.096 0.000 0.878 92 E CA -0.537 55.917 56.400 0.090 0.000 0.759 92 E CB 2.256 32.020 29.700 0.106 0.000 1.164 92 E HN 0.397 nan 8.360 nan 0.000 0.414 93 V N 3.983 123.962 119.914 0.109 0.000 2.407 93 V HA 0.377 4.498 4.120 0.001 0.000 0.291 93 V C -0.548 175.716 176.094 0.284 0.000 1.018 93 V CA -0.771 61.644 62.300 0.191 0.000 0.842 93 V CB 1.602 33.534 31.823 0.182 0.000 0.996 93 V HN 0.396 nan 8.190 nan 0.000 0.426 94 V N 6.445 126.529 119.914 0.282 0.000 2.540 94 V HA 0.765 4.886 4.120 0.001 0.000 0.302 94 V C -0.651 175.671 176.094 0.380 0.000 1.035 94 V CA -0.565 61.876 62.300 0.235 0.000 0.873 94 V CB 1.451 33.349 31.823 0.126 0.000 0.992 94 V HN 0.840 nan 8.190 nan 0.000 0.428 95 F N 0.676 120.706 119.950 0.133 0.000 2.678 95 F HA 0.683 5.211 4.527 0.001 0.000 0.308 95 F C -0.424 175.444 175.800 0.114 0.000 1.118 95 F CA -0.920 57.144 58.000 0.107 0.000 0.959 95 F CB 1.037 40.080 39.000 0.073 0.000 1.305 95 F HN 0.256 nan 8.300 nan 0.000 0.443 96 T N 2.143 116.816 114.554 0.199 0.000 2.869 96 T HA 0.686 5.036 4.350 0.001 0.000 0.295 96 T C -0.141 174.655 174.700 0.160 0.000 0.987 96 T CA 0.208 62.369 62.100 0.101 0.000 1.109 96 T CB 0.979 69.900 68.868 0.089 0.000 0.932 96 T HN 0.941 nan 8.240 nan 0.000 0.518 97 A N 3.319 126.149 122.820 0.017 0.000 2.365 97 A HA 0.682 5.003 4.320 0.001 0.000 0.318 97 A C 0.495 178.009 177.584 -0.117 0.000 1.091 97 A CA -0.870 51.064 52.037 -0.172 0.000 0.763 97 A CB 0.590 19.174 19.000 -0.694 0.000 1.248 97 A HN 0.833 nan 8.150 nan 0.000 0.442 98 N N 0.661 119.379 118.700 0.029 0.000 2.782 98 N HA -0.180 4.560 4.740 0.001 0.000 0.251 98 N C 0.149 175.662 175.510 0.004 0.000 1.101 98 N CA 1.349 54.394 53.050 -0.008 0.000 0.764 98 N CB -0.710 37.667 38.487 -0.184 0.000 1.122 98 N HN 0.848 nan 8.380 nan 0.000 0.561 99 D N 0.097 120.519 120.400 0.036 0.000 2.317 99 D HA 0.094 4.734 4.640 0.001 0.000 0.211 99 D C 0.262 176.578 176.300 0.027 0.000 0.966 99 D CA 0.889 54.904 54.000 0.025 0.000 0.876 99 D CB 0.141 40.960 40.800 0.032 0.000 0.927 99 D HN 0.312 nan 8.370 nan 0.000 0.519 100 S N -0.241 115.482 115.700 0.037 0.000 2.581 100 S HA 0.594 5.064 4.470 0.001 0.000 0.245 100 S C 0.361 174.974 174.600 0.022 0.000 1.115 100 S CA -0.156 58.060 58.200 0.027 0.000 1.093 100 S CB 0.764 63.980 63.200 0.028 0.000 0.853 100 S HN 0.442 nan 8.310 nan 0.000 0.479 101 G N 2.808 111.620 108.800 0.020 0.000 2.663 101 G HA2 -0.074 3.887 3.960 0.001 0.000 0.686 101 G HA3 -0.074 3.887 3.960 0.001 0.000 0.686 101 G C -3.465 171.449 174.900 0.024 0.000 1.288 101 G CA -1.338 43.773 45.100 0.018 0.000 0.836 101 G HN 0.129 nan 8.290 nan 0.000 0.584 102 P HA 0.376 nan 4.420 nan 0.000 0.271 102 P C -0.293 177.032 177.300 0.042 0.000 1.220 102 P CA 0.160 63.288 63.100 0.046 0.000 0.768 102 P CB 0.811 32.547 31.700 0.059 0.000 0.848 103 R N 2.614 123.154 120.500 0.068 0.000 2.888 103 R HA 0.506 4.846 4.340 0.001 0.000 0.264 103 R C 0.293 176.559 176.300 -0.057 0.000 1.045 103 R CA -1.031 55.011 56.100 -0.096 0.000 0.962 103 R CB 1.777 31.868 30.300 -0.348 0.000 1.210 103 R HN 0.482 nan 8.270 nan 0.000 0.479 104 R N 1.247 121.632 120.500 -0.192 0.000 2.294 104 R HA 0.384 4.725 4.340 0.001 0.000 0.319 104 R C -0.849 175.281 176.300 -0.284 0.000 0.984 104 R CA -0.469 55.589 56.100 -0.069 0.000 0.861 104 R CB 0.941 31.227 30.300 -0.023 0.000 1.104 104 R HN 0.441 nan 8.270 nan 0.000 0.451 105 Y N 0.465 120.814 120.300 0.082 0.000 2.335 105 Y HA 0.273 4.824 4.550 0.001 0.000 0.338 105 Y C 0.378 176.247 175.900 -0.051 0.000 0.977 105 Y CA -0.595 57.511 58.100 0.010 0.000 1.114 105 Y CB 2.341 40.835 38.460 0.057 0.000 1.182 105 Y HN 0.385 nan 8.280 nan 0.000 0.463 106 T N 5.312 119.883 114.554 0.029 0.000 2.770 106 T HA 0.467 4.817 4.350 0.001 0.000 0.283 106 T C -0.536 174.133 174.700 -0.052 0.000 0.988 106 T CA -0.514 61.570 62.100 -0.026 0.000 0.957 106 T CB 0.342 69.183 68.868 -0.045 0.000 0.930 106 T HN 0.253 nan 8.240 nan 0.000 0.443 107 I N 3.575 124.103 120.570 -0.071 0.000 2.306 107 I HA 0.508 4.679 4.170 0.001 0.000 0.288 107 I C 0.513 176.588 176.117 -0.071 0.000 1.036 107 I CA -1.037 60.208 61.300 -0.091 0.000 1.221 107 I CB 0.273 38.218 38.000 -0.091 0.000 1.385 107 I HN 0.635 nan 8.210 nan 0.000 0.472 108 A N 5.603 128.390 122.820 -0.056 0.000 2.312 108 A HA 0.915 5.235 4.320 0.001 0.000 0.326 108 A C -0.202 177.366 177.584 -0.026 0.000 1.172 108 A CA -0.468 51.542 52.037 -0.045 0.000 0.821 108 A CB 1.206 20.187 19.000 -0.032 0.000 1.166 108 A HN 0.798 nan 8.150 nan 0.000 0.493 109 A N 1.587 124.387 122.820 -0.034 0.000 2.374 109 A HA 0.635 4.956 4.320 0.001 0.000 0.305 109 A C -1.261 176.323 177.584 0.001 0.000 1.053 109 A CA -0.418 51.614 52.037 -0.009 0.000 0.726 109 A CB 1.094 20.056 19.000 -0.064 0.000 1.229 109 A HN 1.433 nan 8.150 nan 0.000 0.431 110 L N 3.398 124.660 121.223 0.065 0.000 2.287 110 L HA 0.671 5.011 4.340 0.001 0.000 0.287 110 L C -1.136 175.834 176.870 0.166 0.000 1.022 110 L CA -0.218 54.672 54.840 0.084 0.000 0.814 110 L CB 0.772 42.881 42.059 0.083 0.000 1.217 110 L HN 0.612 nan 8.230 nan 0.000 0.420 111 L N 4.543 125.879 121.223 0.187 0.000 2.329 111 L HA 0.689 5.030 4.340 0.001 0.000 0.279 111 L C -0.152 177.056 176.870 0.563 0.000 1.014 111 L CA -0.396 54.668 54.840 0.373 0.000 0.814 111 L CB 1.724 43.960 42.059 0.294 0.000 1.257 111 L HN 0.627 nan 8.230 nan 0.000 0.424 112 S N 1.845 117.850 115.700 0.508 0.000 2.599 112 S HA 0.447 4.918 4.470 0.001 0.000 0.287 112 S C -2.084 172.488 174.600 -0.046 0.000 1.105 112 S CA -1.044 57.322 58.200 0.277 0.000 0.899 112 S CB 2.343 65.634 63.200 0.153 0.000 1.100 112 S HN 0.356 nan 8.310 nan 0.000 0.482 113 P HA -0.098 nan 4.420 nan 0.000 0.216 113 P C 0.104 177.299 177.300 -0.175 0.000 1.150 113 P CA 1.518 64.186 63.100 -0.720 0.000 0.843 113 P CB 0.033 31.417 31.700 -0.527 0.000 0.787 114 Y N -2.213 118.051 120.300 -0.061 0.000 2.612 114 Y HA 0.453 5.004 4.550 0.001 0.000 0.250 114 Y C 0.614 176.605 175.900 0.152 0.000 1.175 114 Y CA -0.088 58.031 58.100 0.032 0.000 1.205 114 Y CB 0.643 39.035 38.460 -0.114 0.000 1.201 114 Y HN -0.180 nan 8.280 nan 0.000 0.532 115 S N 0.056 115.937 115.700 0.303 0.000 2.537 115 S HA 0.646 5.116 4.470 0.001 0.000 0.270 115 S C -1.685 173.033 174.600 0.197 0.000 1.142 115 S CA -0.501 57.811 58.200 0.188 0.000 0.870 115 S CB 0.787 64.042 63.200 0.091 0.000 1.112 115 S HN 0.194 nan 8.310 nan 0.000 0.466 116 Y N 0.322 120.624 120.300 0.003 0.000 2.597 116 Y HA 0.841 5.392 4.550 0.001 0.000 0.340 116 Y C -0.596 175.297 175.900 -0.011 0.000 1.097 116 Y CA -0.962 57.140 58.100 0.003 0.000 1.037 116 Y CB 0.973 39.417 38.460 -0.027 0.000 1.305 116 Y HN 0.600 nan 8.280 nan 0.000 0.463 117 S N 0.637 116.458 115.700 0.201 0.000 2.566 117 S HA 0.825 5.296 4.470 0.001 0.000 0.298 117 S C -1.012 173.706 174.600 0.198 0.000 1.083 117 S CA -0.531 57.742 58.200 0.122 0.000 0.978 117 S CB 1.960 65.192 63.200 0.054 0.000 1.073 117 S HN 1.084 nan 8.310 nan 0.000 0.491 118 T N 1.138 115.779 114.554 0.145 0.000 2.952 118 T HA 0.710 5.061 4.350 0.001 0.000 0.305 118 T C -1.278 173.451 174.700 0.048 0.000 1.064 118 T CA -0.209 61.953 62.100 0.103 0.000 1.008 118 T CB 1.642 70.590 68.868 0.132 0.000 1.078 118 T HN 0.814 nan 8.240 nan 0.000 0.459 119 T N 2.653 117.215 114.554 0.015 0.000 2.903 119 T HA 0.801 5.152 4.350 0.001 0.000 0.299 119 T C -1.060 173.618 174.700 -0.037 0.000 1.093 119 T CA -0.650 61.447 62.100 -0.005 0.000 1.002 119 T CB 1.661 70.528 68.868 -0.002 0.000 1.127 119 T HN 0.889 nan 8.240 nan 0.000 0.488 120 A N 1.710 124.502 122.820 -0.047 0.000 2.342 120 A HA 0.790 5.111 4.320 0.001 0.000 0.323 120 A C -0.856 176.697 177.584 -0.051 0.000 1.125 120 A CA -0.629 51.364 52.037 -0.073 0.000 0.785 120 A CB 1.034 19.970 19.000 -0.108 0.000 1.221 120 A HN 0.652 nan 8.150 nan 0.000 0.463 121 V N 3.116 122.996 119.914 -0.056 0.000 2.357 121 V HA 0.448 4.569 4.120 0.001 0.000 0.284 121 V C -0.463 175.568 176.094 -0.106 0.000 1.018 121 V CA -0.453 61.809 62.300 -0.063 0.000 0.841 121 V CB 1.278 33.071 31.823 -0.050 0.000 0.991 121 V HN 0.631 nan 8.190 nan 0.000 0.437 122 V N 4.569 124.399 119.914 -0.139 0.000 2.409 122 V HA 0.708 4.829 4.120 0.001 0.000 0.291 122 V C 0.231 176.200 176.094 -0.209 0.000 1.020 122 V CA -0.325 61.811 62.300 -0.273 0.000 0.848 122 V CB 1.995 33.647 31.823 -0.286 0.000 0.990 122 V HN 1.006 nan 8.190 nan 0.000 0.430 123 T N 0.581 114.998 114.554 -0.229 0.000 2.907 123 T HA 0.505 4.856 4.350 0.001 0.000 0.292 123 T C -0.654 173.965 174.700 -0.135 0.000 1.043 123 T CA -0.836 61.181 62.100 -0.139 0.000 1.003 123 T CB 2.071 70.886 68.868 -0.089 0.000 1.084 123 T HN 0.422 nan 8.240 nan 0.000 0.483 124 N N 3.194 121.844 118.700 -0.083 0.000 2.457 124 N HA 0.386 5.127 4.740 0.001 0.000 0.250 124 N C -1.778 173.711 175.510 -0.034 0.000 0.982 124 N CA -1.448 51.567 53.050 -0.059 0.000 0.941 124 N CB 0.568 39.030 38.487 -0.042 0.000 1.120 124 N HN 0.635 nan 8.380 nan 0.000 0.505 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 125 P CB 0.000 31.707 31.700 0.011 0.000 0.726