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 3do4_1_G DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE AEEEFVEGIY 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 0.000 175.062 174.990 0.119 0.000 1.270 10 C CA 0.000 59.063 59.018 0.075 0.000 1.963 10 C CB 0.000 27.784 27.740 0.073 0.000 2.134 11 P HA 0.155 nan 4.420 nan 0.000 0.242 11 P C -0.156 177.370 177.300 0.377 0.000 1.197 11 P CA 0.428 63.719 63.100 0.318 0.000 0.765 11 P CB 0.188 32.173 31.700 0.474 0.000 0.936 12 L N -0.678 120.637 121.223 0.153 0.000 2.727 12 L HA 0.397 4.737 4.340 0.000 0.000 0.255 12 L C -1.134 175.767 176.870 0.052 0.000 0.983 12 L CA -0.536 54.351 54.840 0.078 0.000 0.945 12 L CB 1.129 43.036 42.059 -0.253 0.000 1.242 12 L HN -0.219 nan 8.230 nan 0.000 0.449 13 M N 3.602 123.253 119.600 0.085 0.000 2.573 13 M HA 0.776 5.256 4.480 0.000 0.000 0.309 13 M C -1.417 174.891 176.300 0.013 0.000 1.202 13 M CA -0.687 54.644 55.300 0.053 0.000 0.975 13 M CB 2.102 34.754 32.600 0.086 0.000 1.600 13 M HN 0.341 nan 8.290 nan 0.000 0.479 14 V N 3.083 122.975 119.914 -0.038 0.000 2.653 14 V HA 0.364 4.484 4.120 0.000 0.000 0.298 14 V C -0.988 175.052 176.094 -0.089 0.000 1.097 14 V CA -0.905 61.365 62.300 -0.049 0.000 0.908 14 V CB 2.129 33.923 31.823 -0.048 0.000 1.024 14 V HN 0.870 nan 8.190 nan 0.000 0.435 15 K N 4.199 124.553 120.400 -0.077 0.000 2.345 15 K HA 0.871 5.192 4.320 0.000 0.000 0.255 15 K C -1.693 174.848 176.600 -0.098 0.000 0.934 15 K CA -0.509 55.723 56.287 -0.092 0.000 0.801 15 K CB 2.243 34.705 32.500 -0.064 0.000 1.137 15 K HN 0.437 nan 8.250 nan 0.000 0.424 16 V N 5.507 125.343 119.914 -0.131 0.000 2.531 16 V HA 0.455 4.575 4.120 0.000 0.000 0.301 16 V C -0.536 175.460 176.094 -0.164 0.000 1.034 16 V CA -0.892 61.307 62.300 -0.167 0.000 0.865 16 V CB 1.330 33.002 31.823 -0.252 0.000 0.995 16 V HN 0.721 nan 8.190 nan 0.000 0.424 17 L N 2.982 124.132 121.223 -0.121 0.000 2.333 17 L HA 0.670 5.010 4.340 0.000 0.000 0.269 17 L C -0.751 176.079 176.870 -0.066 0.000 1.010 17 L CA -0.563 54.230 54.840 -0.078 0.000 0.818 17 L CB 2.318 44.365 42.059 -0.019 0.000 1.306 17 L HN 0.587 nan 8.230 nan 0.000 0.430 18 D N 0.845 121.239 120.400 -0.010 0.000 2.303 18 D HA 0.415 5.055 4.640 0.000 0.000 0.236 18 D C 0.151 176.556 176.300 0.175 0.000 1.068 18 D CA -0.280 53.782 54.000 0.104 0.000 0.830 18 D CB 2.319 43.201 40.800 0.137 0.000 1.109 18 D HN 0.616 nan 8.370 nan 0.000 0.496 19 A N 3.331 126.298 122.820 0.245 0.000 2.169 19 A HA 0.093 4.414 4.320 0.000 0.000 0.210 19 A C 1.896 179.585 177.584 0.176 0.000 1.168 19 A CA 0.199 52.341 52.037 0.175 0.000 0.813 19 A CB 0.189 19.284 19.000 0.159 0.000 0.861 19 A HN 0.471 nan 8.150 nan 0.000 0.481 20 V N 0.034 120.102 119.914 0.258 0.000 2.407 20 V HA -0.154 3.966 4.120 0.000 0.000 0.245 20 V C 2.440 178.639 176.094 0.175 0.000 1.041 20 V CA 2.149 64.577 62.300 0.213 0.000 1.040 20 V CB -0.606 31.380 31.823 0.272 0.000 0.671 20 V HN 0.567 nan 8.190 nan 0.000 0.455 21 R N -0.296 120.322 120.500 0.195 0.000 2.279 21 R HA 0.389 4.729 4.340 0.000 0.000 0.195 21 R C 1.327 177.687 176.300 0.101 0.000 0.905 21 R CA 0.674 56.857 56.100 0.138 0.000 1.044 21 R CB 0.416 30.803 30.300 0.146 0.000 1.056 21 R HN 0.484 nan 8.270 nan 0.000 0.535 22 G N 1.795 110.657 108.800 0.103 0.000 2.370 22 G HA2 -0.243 3.717 3.960 0.000 0.000 0.268 22 G HA3 -0.243 3.717 3.960 0.000 0.000 0.268 22 G C -0.210 174.723 174.900 0.056 0.000 1.122 22 G CA 0.268 45.411 45.100 0.072 0.000 0.963 22 G HN 0.472 nan 8.290 nan 0.000 0.500 23 S N -1.723 114.011 115.700 0.057 0.000 2.643 23 S HA 0.889 5.360 4.470 0.000 0.000 0.270 23 S C -3.316 171.297 174.600 0.021 0.000 1.166 23 S CA -1.081 57.143 58.200 0.039 0.000 0.815 23 S CB 2.516 65.745 63.200 0.048 0.000 1.139 23 S HN 0.163 nan 8.310 nan 0.000 0.472 24 P HA 0.486 nan 4.420 nan 0.000 0.274 24 P C -1.189 176.077 177.300 -0.056 0.000 1.237 24 P CA -0.357 62.721 63.100 -0.036 0.000 0.793 24 P CB 0.451 32.131 31.700 -0.034 0.000 0.977 25 A N 3.177 125.899 122.820 -0.163 0.000 2.366 25 A HA 0.433 4.753 4.320 0.000 0.000 0.322 25 A C -0.048 177.427 177.584 -0.182 0.000 1.397 25 A CA -0.486 51.373 52.037 -0.297 0.000 0.984 25 A CB -0.903 17.531 19.000 -0.944 0.000 1.149 25 A HN 0.446 nan 8.150 nan 0.000 0.540 26 I N 1.742 122.314 120.570 0.003 0.000 2.428 26 I HA 0.210 4.380 4.170 0.000 0.000 0.289 26 I C 0.632 176.769 176.117 0.033 0.000 1.019 26 I CA -0.043 61.256 61.300 -0.001 0.000 1.351 26 I CB 0.764 38.773 38.000 0.015 0.000 1.412 26 I HN 0.898 nan 8.210 nan 0.000 0.513 27 N N 2.068 120.760 118.700 -0.013 0.000 2.921 27 N HA -0.120 4.620 4.740 0.000 0.000 0.248 27 N C -1.001 174.505 175.510 -0.006 0.000 1.118 27 N CA -0.100 52.947 53.050 -0.005 0.000 0.740 27 N CB -0.588 37.905 38.487 0.011 0.000 1.091 27 N HN 0.226 nan 8.380 nan 0.000 0.553 28 V N 0.668 120.545 119.914 -0.063 0.000 2.509 28 V HA 0.684 4.805 4.120 0.000 0.000 0.284 28 V C 0.769 176.790 176.094 -0.122 0.000 1.047 28 V CA -0.468 61.770 62.300 -0.103 0.000 0.952 28 V CB 1.614 33.288 31.823 -0.248 0.000 0.988 28 V HN 0.277 nan 8.190 nan 0.000 0.469 29 A N 5.063 127.801 122.820 -0.138 0.000 2.347 29 A HA 0.638 4.958 4.320 0.000 0.000 0.287 29 A C -0.390 176.994 177.584 -0.333 0.000 1.199 29 A CA -0.263 51.642 52.037 -0.221 0.000 0.851 29 A CB 0.232 19.096 19.000 -0.226 0.000 1.118 29 A HN 0.686 nan 8.150 nan 0.000 0.525 30 V N 4.851 124.586 119.914 -0.297 0.000 2.459 30 V HA 0.421 4.541 4.120 0.000 0.000 0.295 30 V C -0.596 175.384 176.094 -0.190 0.000 1.029 30 V CA -0.619 61.544 62.300 -0.227 0.000 0.874 30 V CB 1.367 33.123 31.823 -0.111 0.000 0.985 30 V HN 0.892 nan 8.190 nan 0.000 0.438 31 H N 2.639 121.708 119.070 -0.003 0.000 2.589 31 H HA 0.666 5.222 4.556 0.000 0.000 0.351 31 H C -0.827 174.438 175.328 -0.106 0.000 1.074 31 H CA -0.635 55.364 56.048 -0.082 0.000 1.203 31 H CB 2.197 31.965 29.762 0.009 0.000 1.558 31 H HN 0.413 nan 8.280 nan 0.000 0.522 32 V N 4.368 124.202 119.914 -0.133 0.000 2.513 32 V HA 0.412 4.532 4.120 0.000 0.000 0.299 32 V C -0.428 175.480 176.094 -0.311 0.000 1.035 32 V CA -0.690 61.590 62.300 -0.033 0.000 0.889 32 V CB 1.078 33.011 31.823 0.183 0.000 0.988 32 V HN 0.434 nan 8.190 nan 0.000 0.440 33 F N 2.447 122.493 119.950 0.161 0.000 2.556 33 F HA 0.764 5.291 4.527 0.000 0.000 0.327 33 F C 0.229 176.129 175.800 0.167 0.000 1.059 33 F CA -0.867 57.259 58.000 0.210 0.000 0.953 33 F CB 1.738 40.844 39.000 0.177 0.000 1.227 33 F HN 0.353 nan 8.300 nan 0.000 0.478 34 R N 1.341 122.017 120.500 0.292 0.000 2.670 34 R HA 0.417 4.757 4.340 0.000 0.000 0.289 34 R C -1.081 175.212 176.300 -0.012 0.000 0.965 34 R CA -0.893 55.133 56.100 -0.124 0.000 0.899 34 R CB 1.570 31.637 30.300 -0.388 0.000 1.173 34 R HN 0.694 nan 8.270 nan 0.000 0.456 35 K N 2.408 122.622 120.400 -0.311 0.000 2.312 35 K HA 0.294 4.614 4.320 0.000 0.000 0.287 35 K C -0.596 175.777 176.600 -0.378 0.000 1.062 35 K CA -0.136 55.747 56.287 -0.673 0.000 0.934 35 K CB 1.188 33.116 32.500 -0.954 0.000 1.027 35 K HN 0.673 nan 8.250 nan 0.000 0.478 36 A N 3.166 125.809 122.820 -0.295 0.000 2.272 36 A HA 0.438 4.758 4.320 0.000 0.000 0.275 36 A C 1.291 178.771 177.584 -0.172 0.000 1.096 36 A CA 0.380 52.315 52.037 -0.170 0.000 0.822 36 A CB 0.427 19.365 19.000 -0.104 0.000 1.088 36 A HN 0.935 nan 8.150 nan 0.000 0.495 37 A N 0.464 123.216 122.820 -0.114 0.000 1.969 37 A HA -0.276 4.044 4.320 0.000 0.000 0.223 37 A C 1.336 178.856 177.584 -0.105 0.000 1.218 37 A CA 2.525 54.504 52.037 -0.096 0.000 0.667 37 A CB -0.824 18.138 19.000 -0.063 0.000 0.826 37 A HN 0.905 nan 8.150 nan 0.000 0.472 38 D N -2.152 118.181 120.400 -0.111 0.000 2.342 38 D HA 0.182 4.822 4.640 0.000 0.000 0.221 38 D C -0.559 175.651 176.300 -0.151 0.000 1.101 38 D CA 0.520 54.455 54.000 -0.108 0.000 0.837 38 D CB -0.394 40.357 40.800 -0.081 0.000 0.938 38 D HN 0.340 nan 8.370 nan 0.000 0.508 39 D N 0.308 120.575 120.400 -0.222 0.000 2.739 39 D HA -0.123 4.517 4.640 0.000 0.000 0.240 39 D C -0.624 175.459 176.300 -0.362 0.000 1.114 39 D CA 1.321 55.130 54.000 -0.317 0.000 0.695 39 D CB -1.613 39.053 40.800 -0.223 0.000 1.078 39 D HN 0.539 nan 8.370 nan 0.000 0.434 40 T N -3.770 110.565 114.554 -0.365 0.000 2.906 40 T HA 0.643 4.993 4.350 0.000 0.000 0.295 40 T C -0.401 174.094 174.700 -0.340 0.000 1.061 40 T CA -0.987 60.929 62.100 -0.306 0.000 1.000 40 T CB 1.142 69.943 68.868 -0.112 0.000 1.103 40 T HN 0.153 nan 8.240 nan 0.000 0.486 41 W N 1.742 123.024 121.300 -0.029 0.000 2.387 41 W HA 0.459 5.119 4.660 0.000 0.000 0.310 41 W C 0.255 176.857 176.519 0.139 0.000 1.181 41 W CA -0.530 56.824 57.345 0.015 0.000 1.333 41 W CB 0.700 30.079 29.460 -0.134 0.000 1.286 41 W HN 0.457 nan 8.180 nan 0.000 0.455 42 E N 4.834 125.239 120.200 0.342 0.000 2.146 42 E HA 0.264 4.614 4.350 0.000 0.000 0.282 42 E C -2.084 174.711 176.600 0.326 0.000 0.989 42 E CA -2.614 53.951 56.400 0.274 0.000 0.799 42 E CB 0.636 30.412 29.700 0.128 0.000 1.088 42 E HN 0.025 nan 8.360 nan 0.000 0.397 43 P HA -0.122 nan 4.420 nan 0.000 0.265 43 P C -0.235 177.074 177.300 0.015 0.000 1.167 43 P CA 0.709 63.783 63.100 -0.042 0.000 0.760 43 P CB 0.273 31.945 31.700 -0.048 0.000 0.783 44 F N 2.399 122.210 119.950 -0.231 0.000 2.557 44 F HA 0.564 5.091 4.527 0.000 0.000 0.300 44 F C -0.078 175.659 175.800 -0.106 0.000 0.867 44 F CA 0.673 58.617 58.000 -0.093 0.000 1.085 44 F CB 0.353 39.370 39.000 0.029 0.000 0.907 44 F HN 0.411 nan 8.300 nan 0.000 0.700 45 A N -0.079 122.646 122.820 -0.158 0.000 2.493 45 A HA 0.736 5.056 4.320 0.000 0.000 0.300 45 A C -1.038 176.483 177.584 -0.105 0.000 1.152 45 A CA 0.121 52.027 52.037 -0.218 0.000 0.643 45 A CB 0.823 19.698 19.000 -0.208 0.000 1.316 45 A HN 0.626 nan 8.150 nan 0.000 0.469 46 S N -1.839 113.823 115.700 -0.063 0.000 2.686 46 S HA 0.741 5.211 4.470 0.000 0.000 0.273 46 S C -0.482 174.125 174.600 0.012 0.000 1.060 46 S CA 0.830 59.044 58.200 0.024 0.000 0.845 46 S CB 0.702 63.918 63.200 0.027 0.000 1.086 46 S HN 2.930 nan 8.310 nan 0.000 0.461 47 G N 1.677 110.498 108.800 0.036 0.000 2.317 47 G HA2 0.491 4.451 3.960 0.000 0.000 0.293 47 G HA3 0.491 4.451 3.960 0.000 0.000 0.293 47 G C -2.354 172.524 174.900 -0.036 0.000 1.287 47 G CA -0.697 44.397 45.100 -0.010 0.000 0.850 47 G HN 0.710 nan 8.290 nan 0.000 0.515 48 K N -0.112 120.260 120.400 -0.047 0.000 2.502 48 K HA 0.646 4.966 4.320 0.000 0.000 0.257 48 K C -0.243 176.313 176.600 -0.072 0.000 0.938 48 K CA -0.672 55.578 56.287 -0.061 0.000 0.819 48 K CB 2.364 34.840 32.500 -0.040 0.000 1.333 48 K HN 0.856 nan 8.250 nan 0.000 0.434 49 T N -1.206 113.294 114.554 -0.091 0.000 2.882 49 T HA 0.386 4.737 4.350 0.000 0.000 0.287 49 T C 0.571 175.222 174.700 -0.083 0.000 1.014 49 T CA -0.709 61.325 62.100 -0.111 0.000 1.049 49 T CB 1.226 70.010 68.868 -0.141 0.000 1.001 49 T HN 0.552 nan 8.240 nan 0.000 0.525 50 S N 0.044 115.691 115.700 -0.088 0.000 2.748 50 S HA 0.419 4.889 4.470 0.000 0.000 0.299 50 S C 1.097 175.673 174.600 -0.041 0.000 1.119 50 S CA -0.945 57.224 58.200 -0.053 0.000 0.997 50 S CB 0.868 64.044 63.200 -0.041 0.000 1.223 50 S HN 0.693 nan 8.310 nan 0.000 0.541 51 E N 1.154 121.343 120.200 -0.019 0.000 2.169 51 E HA -0.165 4.185 4.350 0.000 0.000 0.202 51 E C 1.802 178.394 176.600 -0.014 0.000 1.016 51 E CA 1.877 58.271 56.400 -0.009 0.000 0.817 51 E CB -0.498 29.203 29.700 0.002 0.000 0.736 51 E HN 0.758 nan 8.360 nan 0.000 0.462 52 S N -1.349 114.338 115.700 -0.021 0.000 2.710 52 S HA 0.240 4.710 4.470 0.000 0.000 0.224 52 S C 1.432 175.997 174.600 -0.058 0.000 0.948 52 S CA 0.593 58.778 58.200 -0.025 0.000 0.949 52 S CB 0.264 63.462 63.200 -0.003 0.000 0.778 52 S HN 0.307 nan 8.310 nan 0.000 0.498 53 G N 1.058 109.812 108.800 -0.077 0.000 2.200 53 G HA2 -0.302 3.658 3.960 0.000 0.000 0.268 53 G HA3 -0.302 3.658 3.960 0.000 0.000 0.268 53 G C -0.161 174.652 174.900 -0.146 0.000 0.986 53 G CA 0.722 45.754 45.100 -0.114 0.000 0.677 53 G HN 0.678 nan 8.290 nan 0.000 0.532 54 E N -1.054 119.040 120.200 -0.176 0.000 2.250 54 E HA 0.681 5.031 4.350 0.000 0.000 0.265 54 E C -0.572 175.822 176.600 -0.344 0.000 1.033 54 E CA -1.025 55.205 56.400 -0.284 0.000 0.888 54 E CB 1.832 31.290 29.700 -0.403 0.000 1.151 54 E HN 0.219 nan 8.360 nan 0.000 0.412 55 L N 2.472 123.485 121.223 -0.351 0.000 2.442 55 L HA 0.246 4.586 4.340 0.000 0.000 0.261 55 L C -0.956 175.781 176.870 -0.222 0.000 1.000 55 L CA -0.378 54.313 54.840 -0.249 0.000 0.882 55 L CB 0.323 42.299 42.059 -0.138 0.000 1.207 55 L HN 0.520 nan 8.230 nan 0.000 0.443 56 H N 2.832 121.888 119.070 -0.022 0.000 2.344 56 H HA 0.406 4.962 4.556 0.000 0.000 0.333 56 H C 0.877 176.190 175.328 -0.025 0.000 1.607 56 H CA 0.098 56.135 56.048 -0.018 0.000 1.455 56 H CB 0.386 30.139 29.762 -0.014 0.000 1.716 56 H HN 0.736 nan 8.280 nan 0.000 0.646 57 G N 0.566 109.442 108.800 0.128 0.000 2.441 57 G HA2 -0.264 3.696 3.960 0.000 0.000 0.298 57 G HA3 -0.264 3.696 3.960 0.000 0.000 0.298 57 G C 0.880 175.778 174.900 -0.003 0.000 0.949 57 G CA 0.758 45.882 45.100 0.040 0.000 1.072 57 G HN 0.417 nan 8.290 nan 0.000 0.512 58 L N -0.762 120.454 121.223 -0.012 0.000 2.341 58 L HA 0.413 4.753 4.340 0.000 0.000 0.214 58 L C 1.419 178.234 176.870 -0.092 0.000 1.115 58 L CA 2.101 56.913 54.840 -0.046 0.000 0.820 58 L CB 0.126 42.166 42.059 -0.032 0.000 0.944 58 L HN 0.506 nan 8.230 nan 0.000 0.452 59 T N -1.985 112.520 114.554 -0.082 0.000 2.739 59 T HA 0.704 5.055 4.350 0.000 0.000 0.303 59 T C -1.819 172.868 174.700 -0.022 0.000 1.389 59 T CA -0.178 61.863 62.100 -0.098 0.000 1.001 59 T CB 1.136 69.939 68.868 -0.108 0.000 1.436 59 T HN 0.103 nan 8.240 nan 0.000 0.500 60 A N 1.801 124.634 122.820 0.022 0.000 2.331 60 A HA 0.622 4.942 4.320 0.000 0.000 0.320 60 A C 1.160 178.838 177.584 0.156 0.000 1.138 60 A CA -0.389 51.689 52.037 0.068 0.000 0.790 60 A CB 1.020 20.041 19.000 0.034 0.000 1.206 60 A HN 0.873 nan 8.150 nan 0.000 0.470 61 E N 1.989 122.283 120.200 0.157 0.000 2.331 61 E HA -0.209 4.141 4.350 0.000 0.000 0.199 61 E C 0.364 177.063 176.600 0.165 0.000 1.008 61 E CA 1.411 57.928 56.400 0.195 0.000 0.843 61 E CB 0.025 29.811 29.700 0.144 0.000 0.761 61 E HN 0.652 nan 8.360 nan 0.000 0.507 62 E N 0.291 120.568 120.200 0.128 0.000 2.304 62 E HA 0.039 4.389 4.350 0.000 0.000 0.212 62 E C 0.389 177.062 176.600 0.122 0.000 1.185 62 E CA -0.023 56.439 56.400 0.103 0.000 1.326 62 E CB -0.053 29.688 29.700 0.068 0.000 1.283 62 E HN 0.191 nan 8.360 nan 0.000 0.440 63 E N -0.851 119.462 120.200 0.188 0.000 1.669 63 E HA -0.049 4.301 4.350 0.000 0.000 0.205 63 E C -0.750 176.106 176.600 0.427 0.000 0.997 63 E CA -0.057 56.482 56.400 0.232 0.000 1.175 63 E CB -0.316 29.475 29.700 0.151 0.000 4.216 63 E HN 0.187 nan 8.360 nan 0.000 0.831 64 F N 4.482 124.565 119.950 0.221 0.000 2.515 64 F HA 0.313 4.840 4.527 0.000 0.000 0.353 64 F C 0.141 176.032 175.800 0.152 0.000 1.213 64 F CA -1.107 57.022 58.000 0.215 0.000 1.194 64 F CB -0.223 38.851 39.000 0.124 0.000 1.488 64 F HN -0.220 nan 8.300 nan 0.000 0.619 65 V N 3.215 123.323 119.914 0.323 0.000 2.716 65 V HA 0.423 4.543 4.120 0.000 0.000 0.304 65 V C 0.516 176.648 176.094 0.064 0.000 1.053 65 V CA -0.931 61.450 62.300 0.135 0.000 0.984 65 V CB 1.339 33.251 31.823 0.147 0.000 1.021 65 V HN 0.527 nan 8.190 nan 0.000 0.467 66 E N 1.751 121.949 120.200 -0.003 0.000 2.892 66 E HA 0.297 4.647 4.350 0.000 0.000 0.273 66 E C 0.165 176.789 176.600 0.040 0.000 0.921 66 E CA 1.790 58.190 56.400 0.001 0.000 0.968 66 E CB 0.130 29.829 29.700 -0.001 0.000 0.941 66 E HN 1.482 nan 8.360 nan 0.000 0.492 67 G N 3.078 111.911 108.800 0.054 0.000 2.321 67 G HA2 0.137 4.097 3.960 0.000 0.000 0.298 67 G HA3 0.137 4.097 3.960 0.000 0.000 0.298 67 G C -0.902 173.942 174.900 -0.092 0.000 1.385 67 G CA -0.766 44.287 45.100 -0.079 0.000 0.856 67 G HN 0.456 nan 8.290 nan 0.000 0.584 68 I N 1.335 121.786 120.570 -0.198 0.000 2.379 68 I HA 0.299 4.469 4.170 0.000 0.000 0.290 68 I C -0.392 175.582 176.117 -0.239 0.000 1.063 68 I CA -0.277 60.953 61.300 -0.116 0.000 1.351 68 I CB 0.252 38.238 38.000 -0.024 0.000 1.410 68 I HN 0.331 nan 8.210 nan 0.000 0.505 69 Y N 5.522 125.623 120.300 -0.331 0.000 2.453 69 Y HA 0.504 5.054 4.550 0.000 0.000 0.326 69 Y C 0.207 175.891 175.900 -0.360 0.000 1.186 69 Y CA -0.762 57.118 58.100 -0.368 0.000 1.200 69 Y CB 1.406 39.427 38.460 -0.731 0.000 1.247 69 Y HN 0.420 nan 8.280 nan 0.000 0.482 70 K N 0.722 121.067 120.400 -0.092 0.000 2.443 70 K HA 0.740 5.060 4.320 0.000 0.000 0.252 70 K C -2.318 174.308 176.600 0.042 0.000 0.933 70 K CA -0.583 55.561 56.287 -0.238 0.000 0.792 70 K CB 1.542 33.522 32.500 -0.867 0.000 1.185 70 K HN 0.490 nan 8.250 nan 0.000 0.425 71 V N 3.569 123.540 119.914 0.096 0.000 2.407 71 V HA 0.343 4.463 4.120 0.000 0.000 0.291 71 V C -0.902 175.254 176.094 0.104 0.000 1.018 71 V CA -0.643 61.749 62.300 0.153 0.000 0.842 71 V CB 1.325 33.276 31.823 0.213 0.000 0.996 71 V HN 0.885 nan 8.190 nan 0.000 0.426 72 E N 4.993 125.269 120.200 0.127 0.000 2.187 72 E HA 0.684 5.034 4.350 0.000 0.000 0.268 72 E C -1.338 175.261 176.600 -0.002 0.000 0.896 72 E CA -0.517 55.929 56.400 0.077 0.000 0.766 72 E CB 1.558 31.317 29.700 0.099 0.000 1.142 72 E HN 0.635 nan 8.360 nan 0.000 0.408 73 I N 3.227 123.773 120.570 -0.040 0.000 2.466 73 I HA 0.220 4.390 4.170 0.000 0.000 0.289 73 I C -0.753 175.302 176.117 -0.103 0.000 1.026 73 I CA -0.970 60.260 61.300 -0.115 0.000 1.078 73 I CB 1.847 39.758 38.000 -0.147 0.000 1.249 73 I HN 0.540 nan 8.210 nan 0.000 0.429 74 D N 4.420 124.741 120.400 -0.132 0.000 2.558 74 D HA 0.081 4.721 4.640 0.000 0.000 0.221 74 D C 1.395 177.669 176.300 -0.043 0.000 1.143 74 D CA -0.200 53.758 54.000 -0.069 0.000 1.010 74 D CB 0.689 41.426 40.800 -0.105 0.000 1.068 74 D HN 0.670 nan 8.370 nan 0.000 0.511 75 T N -0.015 114.524 114.554 -0.024 0.000 2.821 75 T HA -0.152 4.198 4.350 0.000 0.000 0.267 75 T C 1.808 176.611 174.700 0.171 0.000 1.046 75 T CA 0.709 62.816 62.100 0.012 0.000 1.139 75 T CB -0.024 68.880 68.868 0.060 0.000 0.871 75 T HN 0.253 nan 8.240 nan 0.000 0.454 76 K N 1.303 121.810 120.400 0.177 0.000 1.987 76 K HA -0.146 4.174 4.320 0.000 0.000 0.216 76 K C 2.632 179.317 176.600 0.143 0.000 1.051 76 K CA 1.919 58.319 56.287 0.188 0.000 0.942 76 K CB -0.464 32.107 32.500 0.119 0.000 0.722 76 K HN 0.385 nan 8.250 nan 0.000 0.444 77 S N 0.090 115.839 115.700 0.081 0.000 2.383 77 S HA -0.207 4.263 4.470 0.000 0.000 0.229 77 S C 1.668 176.280 174.600 0.020 0.000 1.030 77 S CA 1.498 59.725 58.200 0.046 0.000 1.002 77 S CB -0.566 62.649 63.200 0.024 0.000 0.829 77 S HN 0.430 nan 8.310 nan 0.000 0.467 78 Y N 0.803 121.023 120.300 -0.133 0.000 2.145 78 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 78 Y C 1.918 177.683 175.900 -0.224 0.000 1.145 78 Y CA 1.340 59.281 58.100 -0.266 0.000 1.148 78 Y CB -0.495 37.690 38.460 -0.460 0.000 0.981 78 Y HN 0.259 nan 8.280 nan 0.000 0.507 79 W N 0.914 122.235 121.300 0.034 0.000 2.418 79 W HA -0.101 4.559 4.660 0.000 0.000 0.292 79 W C 2.374 178.842 176.519 -0.085 0.000 1.213 79 W CA 0.970 58.287 57.345 -0.046 0.000 1.283 79 W CB -0.077 29.428 29.460 0.075 0.000 1.119 79 W HN -0.119 nan 8.180 nan 0.000 0.542 80 K N 0.407 120.903 120.400 0.160 0.000 2.009 80 K HA -0.159 4.161 4.320 0.000 0.000 0.210 80 K C 2.181 178.792 176.600 0.019 0.000 1.049 80 K CA 1.481 57.818 56.287 0.084 0.000 0.929 80 K CB -1.017 31.523 32.500 0.067 0.000 0.714 80 K HN 0.095 nan 8.250 nan 0.000 0.440 81 A N 1.158 123.959 122.820 -0.032 0.000 2.225 81 A HA -0.174 4.146 4.320 0.000 0.000 0.222 81 A C 1.833 179.359 177.584 -0.095 0.000 1.170 81 A CA 1.478 53.469 52.037 -0.076 0.000 0.672 81 A CB -0.532 18.393 19.000 -0.125 0.000 0.802 81 A HN 0.272 nan 8.150 nan 0.000 0.481 82 L N -2.914 118.263 121.223 -0.077 0.000 2.858 82 L HA 0.336 4.676 4.340 0.000 0.000 0.251 82 L C 1.463 178.353 176.870 0.033 0.000 1.149 82 L CA 0.469 55.283 54.840 -0.045 0.000 0.955 82 L CB 0.485 42.504 42.059 -0.067 0.000 1.289 82 L HN 0.521 nan 8.230 nan 0.000 0.542 83 G N 1.032 109.858 108.800 0.044 0.000 2.141 83 G HA2 -0.244 3.716 3.960 0.000 0.000 0.231 83 G HA3 -0.244 3.716 3.960 0.000 0.000 0.231 83 G C 0.032 174.976 174.900 0.074 0.000 0.984 83 G CA -0.302 44.828 45.100 0.049 0.000 0.660 83 G HN 0.209 nan 8.290 nan 0.000 0.525 84 I N 1.878 122.521 120.570 0.122 0.000 2.336 84 I HA 0.395 4.565 4.170 0.000 0.000 0.292 84 I C 0.415 176.605 176.117 0.122 0.000 0.991 84 I CA -0.512 60.863 61.300 0.126 0.000 1.227 84 I CB 1.862 39.957 38.000 0.158 0.000 1.366 84 I HN 0.027 nan 8.210 nan 0.000 0.466 85 S N 8.412 124.157 115.700 0.074 0.000 2.405 85 S HA 0.284 4.754 4.470 0.000 0.000 0.291 85 S C -2.008 172.593 174.600 0.002 0.000 1.137 85 S CA -1.001 57.234 58.200 0.058 0.000 1.061 85 S CB 0.104 63.341 63.200 0.061 0.000 1.001 85 S HN 0.416 nan 8.310 nan 0.000 0.507 86 P HA 0.313 nan 4.420 nan 0.000 0.282 86 P C 0.521 177.625 177.300 -0.325 0.000 1.287 86 P CA -0.682 62.298 63.100 -0.200 0.000 0.792 86 P CB 0.644 32.389 31.700 0.075 0.000 1.163 87 F N -0.405 119.127 119.950 -0.696 0.000 2.317 87 F HA 0.116 4.643 4.527 0.000 0.000 0.290 87 F C 0.940 176.488 175.800 -0.421 0.000 1.075 87 F CA 0.844 58.382 58.000 -0.770 0.000 1.380 87 F CB -0.478 37.831 39.000 -1.152 0.000 1.093 87 F HN 0.252 nan 8.300 nan 0.000 0.524 88 H N 0.040 119.022 119.070 -0.147 0.000 2.496 88 H HA 0.243 4.799 4.556 0.000 0.000 0.342 88 H C 1.082 176.339 175.328 -0.117 0.000 1.170 88 H CA -0.346 55.621 56.048 -0.136 0.000 1.274 88 H CB 0.851 30.667 29.762 0.091 0.000 1.538 88 H HN -0.026 nan 8.280 nan 0.000 0.542 89 E N 1.081 121.274 120.200 -0.011 0.000 2.122 89 E HA -0.038 4.312 4.350 0.000 0.000 0.190 89 E C 0.378 177.079 176.600 0.168 0.000 0.977 89 E CA 1.002 57.438 56.400 0.059 0.000 0.820 89 E CB 0.228 29.981 29.700 0.089 0.000 0.770 89 E HN 0.717 nan 8.360 nan 0.000 0.462 90 H N -2.600 116.476 119.070 0.009 0.000 2.932 90 H HA 0.634 5.190 4.556 0.000 0.000 0.307 90 H C -1.398 173.825 175.328 -0.174 0.000 1.391 90 H CA -0.969 55.038 56.048 -0.068 0.000 1.130 90 H CB 0.834 30.555 29.762 -0.069 0.000 1.836 90 H HN -0.075 nan 8.280 nan 0.000 0.522 91 A N 1.089 123.750 122.820 -0.265 0.000 2.256 91 A HA 0.357 4.677 4.320 0.000 0.000 0.317 91 A C -0.196 177.308 177.584 -0.132 0.000 1.318 91 A CA -0.564 51.162 52.037 -0.519 0.000 0.894 91 A CB 0.342 18.841 19.000 -0.836 0.000 1.165 91 A HN 0.635 nan 8.150 nan 0.000 0.525 92 E N 2.635 122.817 120.200 -0.030 0.000 2.134 92 E HA 0.507 4.858 4.350 0.000 0.000 0.278 92 E C -1.378 175.257 176.600 0.060 0.000 0.959 92 E CA -0.427 56.008 56.400 0.059 0.000 0.783 92 E CB 1.218 30.961 29.700 0.072 0.000 1.095 92 E HN 0.373 nan 8.360 nan 0.000 0.399 93 V N 5.617 125.579 119.914 0.081 0.000 2.334 93 V HA 0.286 4.406 4.120 0.000 0.000 0.281 93 V C -0.300 175.925 176.094 0.218 0.000 1.016 93 V CA -0.749 61.642 62.300 0.153 0.000 0.832 93 V CB 1.261 33.188 31.823 0.173 0.000 0.999 93 V HN 0.474 nan 8.190 nan 0.000 0.439 94 V N 6.505 126.535 119.914 0.194 0.000 2.513 94 V HA 0.769 4.890 4.120 0.000 0.000 0.299 94 V C -0.472 175.818 176.094 0.327 0.000 1.035 94 V CA -0.575 61.819 62.300 0.157 0.000 0.889 94 V CB 1.347 33.206 31.823 0.060 0.000 0.988 94 V HN 0.845 nan 8.190 nan 0.000 0.440 95 F N 0.496 120.525 119.950 0.131 0.000 2.688 95 F HA 0.617 5.144 4.527 0.000 0.000 0.308 95 F C -0.512 175.378 175.800 0.151 0.000 1.117 95 F CA -0.838 57.236 58.000 0.123 0.000 0.976 95 F CB 0.972 40.028 39.000 0.094 0.000 1.291 95 F HN 0.275 nan 8.300 nan 0.000 0.439 96 T N 2.399 117.096 114.554 0.237 0.000 2.884 96 T HA 0.669 5.020 4.350 0.000 0.000 0.298 96 T C -0.106 174.730 174.700 0.227 0.000 0.998 96 T CA 0.421 62.614 62.100 0.156 0.000 1.124 96 T CB 0.874 69.822 68.868 0.134 0.000 0.931 96 T HN 0.957 nan 8.240 nan 0.000 0.531 97 A N 3.265 126.135 122.820 0.083 0.000 2.454 97 A HA 0.638 4.959 4.320 0.000 0.000 0.302 97 A C 0.512 178.012 177.584 -0.141 0.000 1.079 97 A CA -0.979 50.971 52.037 -0.146 0.000 0.731 97 A CB 0.704 19.384 19.000 -0.533 0.000 1.299 97 A HN 0.838 nan 8.150 nan 0.000 0.413 98 N N 1.161 119.810 118.700 -0.085 0.000 2.677 98 N HA -0.212 4.529 4.740 0.000 0.000 0.249 98 N C 0.414 175.916 175.510 -0.013 0.000 1.073 98 N CA 1.295 54.315 53.050 -0.050 0.000 0.737 98 N CB -0.530 37.820 38.487 -0.227 0.000 0.999 98 N HN 0.925 nan 8.380 nan 0.000 0.543 99 D N -1.132 119.285 120.400 0.029 0.000 2.347 99 D HA -0.037 4.603 4.640 0.000 0.000 0.215 99 D C 0.303 176.620 176.300 0.027 0.000 0.976 99 D CA 0.505 54.521 54.000 0.027 0.000 0.884 99 D CB 0.004 40.828 40.800 0.039 0.000 0.915 99 D HN 0.153 nan 8.370 nan 0.000 0.526 100 S N -0.184 115.537 115.700 0.035 0.000 2.754 100 S HA 0.509 4.980 4.470 0.000 0.000 0.247 100 S C 0.673 175.285 174.600 0.021 0.000 1.031 100 S CA -0.165 58.052 58.200 0.028 0.000 1.014 100 S CB 1.011 64.231 63.200 0.035 0.000 0.918 100 S HN 0.715 nan 8.310 nan 0.000 0.519 101 G N 2.847 111.657 108.800 0.017 0.000 2.787 101 G HA2 -0.109 3.852 3.960 0.000 0.000 0.685 101 G HA3 -0.109 3.852 3.960 0.000 0.000 0.685 101 G C -3.048 171.862 174.900 0.016 0.000 1.437 101 G CA -1.396 43.711 45.100 0.012 0.000 0.872 101 G HN 0.167 nan 8.290 nan 0.000 0.566 102 P HA -0.023 nan 4.420 nan 0.000 0.265 102 P C 0.265 177.575 177.300 0.017 0.000 1.132 102 P CA 0.983 64.098 63.100 0.025 0.000 0.752 102 P CB 0.138 31.853 31.700 0.026 0.000 0.728 103 R N 1.974 122.495 120.500 0.036 0.000 2.739 103 R HA 0.302 4.642 4.340 0.000 0.000 0.266 103 R C -0.320 175.953 176.300 -0.045 0.000 1.044 103 R CA -0.937 55.112 56.100 -0.084 0.000 0.885 103 R CB 1.355 31.492 30.300 -0.273 0.000 1.260 103 R HN 0.407 nan 8.270 nan 0.000 0.477 104 R N 0.902 121.317 120.500 -0.141 0.000 2.428 104 R HA 0.523 4.863 4.340 0.000 0.000 0.294 104 R C -0.867 175.294 176.300 -0.233 0.000 1.000 104 R CA -0.317 55.773 56.100 -0.017 0.000 0.960 104 R CB 0.854 31.155 30.300 0.002 0.000 1.076 104 R HN 0.422 nan 8.270 nan 0.000 0.475 105 Y N -0.153 120.192 120.300 0.076 0.000 2.406 105 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 105 Y C -0.190 175.709 175.900 -0.001 0.000 0.975 105 Y CA -0.714 57.395 58.100 0.016 0.000 1.056 105 Y CB 2.615 41.097 38.460 0.037 0.000 1.210 105 Y HN 0.439 nan 8.280 nan 0.000 0.448 106 T N 4.952 119.554 114.554 0.080 0.000 2.812 106 T HA 0.506 4.856 4.350 0.000 0.000 0.282 106 T C -0.820 173.877 174.700 -0.005 0.000 0.990 106 T CA -0.462 61.660 62.100 0.038 0.000 0.960 106 T CB 0.528 69.405 68.868 0.014 0.000 0.948 106 T HN 0.181 nan 8.240 nan 0.000 0.438 107 I N 3.483 124.044 120.570 -0.014 0.000 2.312 107 I HA 0.554 4.724 4.170 0.000 0.000 0.290 107 I C 0.473 176.574 176.117 -0.027 0.000 1.008 107 I CA -1.251 60.027 61.300 -0.037 0.000 1.226 107 I CB 0.536 38.522 38.000 -0.024 0.000 1.371 107 I HN 0.707 nan 8.210 nan 0.000 0.468 108 A N 5.324 128.130 122.820 -0.023 0.000 2.305 108 A HA 0.955 5.275 4.320 0.000 0.000 0.322 108 A C -0.344 177.236 177.584 -0.007 0.000 1.187 108 A CA -0.430 51.594 52.037 -0.021 0.000 0.825 108 A CB 0.982 19.973 19.000 -0.015 0.000 1.164 108 A HN 0.806 nan 8.150 nan 0.000 0.498 109 A N 1.522 124.332 122.820 -0.017 0.000 2.422 109 A HA 0.691 5.011 4.320 0.000 0.000 0.302 109 A C -1.314 176.273 177.584 0.005 0.000 1.041 109 A CA -0.411 51.630 52.037 0.006 0.000 0.708 109 A CB 1.266 20.245 19.000 -0.034 0.000 1.257 109 A HN 1.723 nan 8.150 nan 0.000 0.414 110 L N 2.999 124.262 121.223 0.066 0.000 2.376 110 L HA 0.710 5.050 4.340 0.000 0.000 0.275 110 L C -1.480 175.486 176.870 0.160 0.000 0.987 110 L CA -0.241 54.644 54.840 0.076 0.000 0.828 110 L CB 1.213 43.315 42.059 0.070 0.000 1.249 110 L HN 0.626 nan 8.230 nan 0.000 0.409 111 L N 4.172 125.504 121.223 0.183 0.000 2.309 111 L HA 0.709 5.049 4.340 0.000 0.000 0.282 111 L C -0.000 177.194 176.870 0.541 0.000 1.036 111 L CA -0.406 54.659 54.840 0.374 0.000 0.806 111 L CB 1.710 43.947 42.059 0.297 0.000 1.220 111 L HN 0.643 nan 8.230 nan 0.000 0.429 112 S N 1.693 117.680 115.700 0.478 0.000 2.599 112 S HA 0.425 4.895 4.470 0.000 0.000 0.287 112 S C -1.996 172.545 174.600 -0.098 0.000 1.105 112 S CA -0.964 57.366 58.200 0.217 0.000 0.899 112 S CB 2.413 65.687 63.200 0.123 0.000 1.100 112 S HN 0.348 nan 8.310 nan 0.000 0.482 113 P HA -0.136 nan 4.420 nan 0.000 0.217 113 P C 0.084 177.250 177.300 -0.222 0.000 1.158 113 P CA 1.677 64.299 63.100 -0.797 0.000 0.887 113 P CB 0.044 31.437 31.700 -0.512 0.000 0.792 114 Y N -2.137 118.116 120.300 -0.077 0.000 2.681 114 Y HA 0.481 5.031 4.550 0.000 0.000 0.267 114 Y C 0.593 176.548 175.900 0.092 0.000 1.166 114 Y CA -0.104 57.992 58.100 -0.008 0.000 1.209 114 Y CB 0.544 38.915 38.460 -0.149 0.000 1.161 114 Y HN -0.172 nan 8.280 nan 0.000 0.534 115 S N 0.184 116.078 115.700 0.323 0.000 2.543 115 S HA 0.635 5.105 4.470 0.000 0.000 0.274 115 S C -1.716 173.045 174.600 0.268 0.000 1.149 115 S CA -0.518 57.826 58.200 0.241 0.000 0.866 115 S CB 0.662 63.928 63.200 0.109 0.000 1.111 115 S HN 0.220 nan 8.310 nan 0.000 0.457 116 Y N 0.293 120.617 120.300 0.040 0.000 2.597 116 Y HA 0.833 5.383 4.550 0.000 0.000 0.340 116 Y C -0.639 175.256 175.900 -0.009 0.000 1.097 116 Y CA -0.813 57.295 58.100 0.013 0.000 1.037 116 Y CB 1.037 39.479 38.460 -0.030 0.000 1.305 116 Y HN 0.655 nan 8.280 nan 0.000 0.463 117 S N 0.953 116.704 115.700 0.086 0.000 2.542 117 S HA 0.801 5.271 4.470 0.000 0.000 0.293 117 S C -1.105 173.570 174.600 0.125 0.000 1.089 117 S CA -0.222 57.987 58.200 0.015 0.000 0.961 117 S CB 1.991 65.192 63.200 0.003 0.000 1.062 117 S HN 1.193 nan 8.310 nan 0.000 0.483 118 T N 1.463 116.071 114.554 0.089 0.000 2.912 118 T HA 0.700 5.050 4.350 0.000 0.000 0.299 118 T C -1.212 173.508 174.700 0.033 0.000 1.052 118 T CA -0.272 61.877 62.100 0.082 0.000 0.996 118 T CB 1.636 70.582 68.868 0.129 0.000 1.070 118 T HN 0.784 nan 8.240 nan 0.000 0.465 119 T N 2.999 117.560 114.554 0.013 0.000 2.876 119 T HA 0.766 5.116 4.350 0.000 0.000 0.289 119 T C -0.664 174.021 174.700 -0.026 0.000 1.014 119 T CA -0.672 61.425 62.100 -0.005 0.000 0.986 119 T CB 1.569 70.434 68.868 -0.006 0.000 1.021 119 T HN 0.906 nan 8.240 nan 0.000 0.458 120 A N 2.143 124.939 122.820 -0.040 0.000 2.288 120 A HA 0.684 5.004 4.320 0.000 0.000 0.320 120 A C -0.300 177.252 177.584 -0.053 0.000 1.217 120 A CA -0.623 51.373 52.037 -0.068 0.000 0.840 120 A CB 0.564 19.503 19.000 -0.102 0.000 1.179 120 A HN 0.693 nan 8.150 nan 0.000 0.504 121 V N 4.300 124.181 119.914 -0.055 0.000 2.288 121 V HA 0.158 4.278 4.120 0.000 0.000 0.266 121 V C -0.074 175.947 176.094 -0.122 0.000 1.048 121 V CA -0.343 61.917 62.300 -0.066 0.000 0.842 121 V CB 0.880 32.676 31.823 -0.046 0.000 1.064 121 V HN 0.584 nan 8.190 nan 0.000 0.472 122 V N 5.587 125.398 119.914 -0.171 0.000 2.339 122 V HA 0.318 4.438 4.120 0.000 0.000 0.261 122 V C 0.817 176.763 176.094 -0.246 0.000 1.058 122 V CA 0.033 62.133 62.300 -0.335 0.000 0.897 122 V CB 1.022 32.672 31.823 -0.288 0.000 1.052 122 V HN 0.980 nan 8.190 nan 0.000 0.480 123 T N 1.679 116.089 114.554 -0.240 0.000 2.949 123 T HA 0.428 4.778 4.350 0.000 0.000 0.287 123 T C -0.342 174.268 174.700 -0.150 0.000 1.034 123 T CA -0.870 61.139 62.100 -0.152 0.000 1.018 123 T CB 2.010 70.823 68.868 -0.092 0.000 1.135 123 T HN 0.471 nan 8.240 nan 0.000 0.532 124 N N 1.476 120.120 118.700 -0.094 0.000 2.372 124 N HA 0.405 5.145 4.740 0.000 0.000 0.291 124 N C -2.250 173.236 175.510 -0.041 0.000 1.024 124 N CA -1.242 51.766 53.050 -0.070 0.000 0.873 124 N CB 1.162 39.616 38.487 -0.055 0.000 1.206 124 N HN 0.516 nan 8.380 nan 0.000 0.486 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.700 31.700 0.001 0.000 0.726