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 3did_1_C DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT 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 0.000 175.001 174.990 0.018 0.000 1.270 10 C CA 0.000 59.034 59.018 0.027 0.000 1.963 10 C CB 0.000 27.758 27.740 0.030 0.000 2.134 11 P HA -0.023 nan 4.420 nan 0.000 0.218 11 P C -0.105 177.132 177.300 -0.104 0.000 1.149 11 P CA 0.852 63.980 63.100 0.047 0.000 0.817 11 P CB 0.276 32.009 31.700 0.056 0.000 0.785 12 L N -1.144 119.926 121.223 -0.256 0.000 2.438 12 L HA 0.599 4.940 4.340 0.002 0.000 0.270 12 L C -1.208 175.550 176.870 -0.187 0.000 0.972 12 L CA -0.735 53.925 54.840 -0.299 0.000 0.831 12 L CB 1.766 43.487 42.059 -0.563 0.000 1.273 12 L HN -0.219 nan 8.230 nan 0.000 0.405 13 M N 5.334 124.837 119.600 -0.161 0.000 2.446 13 M HA 0.631 5.112 4.480 0.002 0.000 0.294 13 M C -2.009 174.178 176.300 -0.189 0.000 1.158 13 M CA -0.581 54.595 55.300 -0.208 0.000 0.899 13 M CB 2.224 34.679 32.600 -0.240 0.000 1.687 13 M HN 0.350 nan 8.290 nan 0.000 0.455 14 V N 4.371 124.163 119.914 -0.203 0.000 2.495 14 V HA 0.564 4.685 4.120 0.002 0.000 0.298 14 V C -0.594 175.403 176.094 -0.161 0.000 1.031 14 V CA -0.788 61.420 62.300 -0.154 0.000 0.871 14 V CB 2.029 33.778 31.823 -0.123 0.000 0.988 14 V HN 0.847 nan 8.190 nan 0.000 0.432 15 K N 3.475 123.802 120.400 -0.122 0.000 2.397 15 K HA 0.806 5.127 4.320 0.002 0.000 0.253 15 K C -1.815 174.737 176.600 -0.079 0.000 0.932 15 K CA -0.487 55.739 56.287 -0.102 0.000 0.795 15 K CB 2.183 34.634 32.500 -0.082 0.000 1.159 15 K HN 0.485 nan 8.250 nan 0.000 0.424 16 V N 5.606 125.471 119.914 -0.082 0.000 2.531 16 V HA 0.472 4.593 4.120 0.002 0.000 0.301 16 V C -0.559 175.497 176.094 -0.064 0.000 1.034 16 V CA -0.886 61.361 62.300 -0.087 0.000 0.865 16 V CB 1.484 33.221 31.823 -0.145 0.000 0.995 16 V HN 0.699 nan 8.190 nan 0.000 0.424 17 L N 2.966 124.174 121.223 -0.024 0.000 2.342 17 L HA 0.630 4.972 4.340 0.002 0.000 0.271 17 L C -0.648 176.259 176.870 0.061 0.000 1.008 17 L CA -0.640 54.210 54.840 0.017 0.000 0.818 17 L CB 2.203 44.286 42.059 0.039 0.000 1.296 17 L HN 0.570 nan 8.230 nan 0.000 0.427 18 D N 1.376 121.847 120.400 0.118 0.000 2.396 18 D HA 0.331 4.972 4.640 0.002 0.000 0.225 18 D C 0.469 176.916 176.300 0.246 0.000 1.121 18 D CA -0.299 53.858 54.000 0.263 0.000 0.853 18 D CB 2.043 43.040 40.800 0.328 0.000 1.043 18 D HN 0.593 nan 8.370 nan 0.000 0.500 19 A N 3.296 126.270 122.820 0.256 0.000 2.169 19 A HA 0.040 4.361 4.320 0.002 0.000 0.212 19 A C 1.878 179.548 177.584 0.144 0.000 1.153 19 A CA 0.418 52.551 52.037 0.161 0.000 0.756 19 A CB 0.115 19.192 19.000 0.129 0.000 0.813 19 A HN 0.485 nan 8.150 nan 0.000 0.471 20 V N -0.450 119.586 119.914 0.204 0.000 2.446 20 V HA -0.093 4.028 4.120 0.002 0.000 0.244 20 V C 2.283 178.466 176.094 0.149 0.000 1.039 20 V CA 1.795 64.184 62.300 0.149 0.000 1.045 20 V CB -0.587 31.325 31.823 0.148 0.000 0.681 20 V HN 0.517 nan 8.190 nan 0.000 0.459 21 R N 0.136 120.751 120.500 0.192 0.000 2.312 21 R HA 0.336 4.677 4.340 0.002 0.000 0.205 21 R C 1.250 177.612 176.300 0.105 0.000 0.904 21 R CA 0.582 56.763 56.100 0.136 0.000 1.052 21 R CB 0.420 30.803 30.300 0.139 0.000 1.014 21 R HN 0.518 nan 8.270 nan 0.000 0.503 22 G N 2.103 110.969 108.800 0.111 0.000 2.351 22 G HA2 -0.278 3.683 3.960 0.002 0.000 0.297 22 G HA3 -0.278 3.683 3.960 0.002 0.000 0.297 22 G C -0.214 174.731 174.900 0.075 0.000 1.054 22 G CA 0.548 45.698 45.100 0.083 0.000 1.123 22 G HN 0.419 nan 8.290 nan 0.000 0.512 23 S N -0.755 114.999 115.700 0.091 0.000 2.607 23 S HA 0.896 5.368 4.470 0.002 0.000 0.273 23 S C -2.841 171.800 174.600 0.069 0.000 1.148 23 S CA -1.240 57.006 58.200 0.076 0.000 0.833 23 S CB 3.260 66.510 63.200 0.083 0.000 1.130 23 S HN 0.290 nan 8.310 nan 0.000 0.470 24 P HA 0.326 nan 4.420 nan 0.000 0.269 24 P C -0.830 176.489 177.300 0.032 0.000 1.209 24 P CA -0.085 63.031 63.100 0.027 0.000 0.776 24 P CB 0.348 32.058 31.700 0.017 0.000 0.876 25 A N 4.354 127.158 122.820 -0.027 0.000 2.279 25 A HA 0.487 4.808 4.320 0.002 0.000 0.306 25 A C 0.203 177.740 177.584 -0.077 0.000 1.300 25 A CA -0.601 51.380 52.037 -0.094 0.000 0.925 25 A CB -0.528 18.223 19.000 -0.415 0.000 1.152 25 A HN 0.466 nan 8.150 nan 0.000 0.544 26 I N 1.931 122.510 120.570 0.016 0.000 2.460 26 I HA 0.262 4.433 4.170 0.002 0.000 0.298 26 I C 0.713 176.833 176.117 0.005 0.000 0.989 26 I CA -0.555 60.748 61.300 0.005 0.000 1.173 26 I CB 1.502 39.517 38.000 0.024 0.000 1.338 26 I HN 0.864 nan 8.210 nan 0.000 0.456 27 N N 2.971 121.658 118.700 -0.022 0.000 2.735 27 N HA -0.154 4.587 4.740 0.002 0.000 0.248 27 N C -1.031 174.457 175.510 -0.038 0.000 1.083 27 N CA 0.295 53.330 53.050 -0.026 0.000 0.703 27 N CB -0.551 37.930 38.487 -0.010 0.000 1.005 27 N HN 0.307 nan 8.380 nan 0.000 0.550 28 V N 0.534 120.399 119.914 -0.080 0.000 2.465 28 V HA 0.674 4.795 4.120 0.002 0.000 0.279 28 V C 1.089 177.114 176.094 -0.116 0.000 1.045 28 V CA -0.364 61.864 62.300 -0.121 0.000 0.938 28 V CB 1.203 32.880 31.823 -0.245 0.000 0.986 28 V HN 0.419 nan 8.190 nan 0.000 0.467 29 A N 5.230 127.992 122.820 -0.097 0.000 2.462 29 A HA 0.590 4.911 4.320 0.002 0.000 0.243 29 A C -0.321 177.172 177.584 -0.151 0.000 1.076 29 A CA -0.097 51.862 52.037 -0.130 0.000 0.773 29 A CB 0.348 19.293 19.000 -0.092 0.000 1.010 29 A HN 0.761 nan 8.150 nan 0.000 0.493 30 V N 4.056 123.821 119.914 -0.248 0.000 2.686 30 V HA 0.384 4.505 4.120 0.002 0.000 0.306 30 V C -0.653 175.218 176.094 -0.371 0.000 1.065 30 V CA -0.663 61.513 62.300 -0.208 0.000 0.894 30 V CB 1.755 33.488 31.823 -0.150 0.000 1.004 30 V HN 0.969 nan 8.190 nan 0.000 0.424 31 H N 2.658 121.657 119.070 -0.119 0.000 2.495 31 H HA 0.673 5.230 4.556 0.002 0.000 0.348 31 H C -1.074 174.086 175.328 -0.279 0.000 1.113 31 H CA -0.527 55.374 56.048 -0.245 0.000 1.195 31 H CB 2.555 32.156 29.762 -0.269 0.000 1.521 31 H HN 0.417 nan 8.280 nan 0.000 0.509 32 V N 4.401 124.164 119.914 -0.251 0.000 2.459 32 V HA 0.355 4.476 4.120 0.002 0.000 0.295 32 V C -0.495 175.425 176.094 -0.289 0.000 1.029 32 V CA -0.649 61.584 62.300 -0.111 0.000 0.874 32 V CB 0.985 32.889 31.823 0.136 0.000 0.985 32 V HN 0.492 nan 8.190 nan 0.000 0.438 33 F N 2.613 122.631 119.950 0.114 0.000 2.561 33 F HA 0.732 5.260 4.527 0.002 0.000 0.321 33 F C 0.165 176.051 175.800 0.144 0.000 1.065 33 F CA -0.813 57.280 58.000 0.156 0.000 0.934 33 F CB 1.975 41.007 39.000 0.054 0.000 1.215 33 F HN 0.324 nan 8.300 nan 0.000 0.471 34 R N 1.760 122.434 120.500 0.290 0.000 2.599 34 R HA 0.443 4.784 4.340 0.002 0.000 0.295 34 R C -1.071 175.238 176.300 0.016 0.000 0.963 34 R CA -1.061 54.962 56.100 -0.129 0.000 0.883 34 R CB 1.550 31.541 30.300 -0.514 0.000 1.171 34 R HN 0.527 nan 8.270 nan 0.000 0.450 35 K N 2.669 122.954 120.400 -0.191 0.000 2.416 35 K HA 0.256 4.577 4.320 0.002 0.000 0.283 35 K C -0.956 175.467 176.600 -0.295 0.000 1.037 35 K CA 0.206 56.215 56.287 -0.464 0.000 0.995 35 K CB 1.090 33.173 32.500 -0.694 0.000 0.938 35 K HN 0.637 nan 8.250 nan 0.000 0.475 36 A N 3.598 126.273 122.820 -0.243 0.000 2.261 36 A HA 0.659 4.980 4.320 0.002 0.000 0.323 36 A C 1.162 178.650 177.584 -0.160 0.000 1.107 36 A CA -0.001 51.944 52.037 -0.153 0.000 0.883 36 A CB 0.490 19.443 19.000 -0.079 0.000 1.251 36 A HN 0.849 nan 8.150 nan 0.000 0.502 37 A N 0.341 123.095 122.820 -0.111 0.000 1.881 37 A HA -0.281 4.040 4.320 0.002 0.000 0.219 37 A C 1.296 178.817 177.584 -0.106 0.000 1.215 37 A CA 2.669 54.647 52.037 -0.098 0.000 0.648 37 A CB -1.420 17.540 19.000 -0.066 0.000 0.832 37 A HN 0.988 nan 8.150 nan 0.000 0.455 38 D N -1.621 118.721 120.400 -0.097 0.000 2.371 38 D HA 0.116 4.757 4.640 0.002 0.000 0.234 38 D C -0.173 176.050 176.300 -0.129 0.000 1.049 38 D CA 0.673 54.617 54.000 -0.093 0.000 0.907 38 D CB -0.178 40.580 40.800 -0.070 0.000 0.891 38 D HN 0.469 nan 8.370 nan 0.000 0.531 39 D N -0.804 119.486 120.400 -0.184 0.000 3.090 39 D HA -0.154 4.487 4.640 0.002 0.000 0.215 39 D C -0.152 175.948 176.300 -0.334 0.000 1.140 39 D CA 1.468 55.308 54.000 -0.267 0.000 0.937 39 D CB -2.075 38.598 40.800 -0.211 0.000 1.108 39 D HN 0.571 nan 8.370 nan 0.000 0.420 40 T N -3.111 111.288 114.554 -0.259 0.000 2.918 40 T HA 0.499 4.850 4.350 0.002 0.000 0.283 40 T C 0.185 174.727 174.700 -0.263 0.000 1.001 40 T CA -0.714 61.254 62.100 -0.221 0.000 1.041 40 T CB 1.210 70.032 68.868 -0.076 0.000 1.028 40 T HN 0.137 nan 8.240 nan 0.000 0.511 41 W N 1.326 122.578 121.300 -0.080 0.000 2.387 41 W HA 0.378 5.039 4.660 0.003 0.000 0.310 41 W C 0.725 177.308 176.519 0.106 0.000 1.181 41 W CA -0.620 56.695 57.345 -0.050 0.000 1.333 41 W CB 0.446 29.747 29.460 -0.264 0.000 1.286 41 W HN 0.781 nan 8.180 nan 0.000 0.455 42 E N 5.841 126.260 120.200 0.366 0.000 2.227 42 E HA 0.257 4.609 4.350 0.002 0.000 0.282 42 E C -2.113 174.742 176.600 0.426 0.000 1.015 42 E CA -2.395 54.195 56.400 0.316 0.000 0.823 42 E CB 0.994 30.801 29.700 0.178 0.000 1.081 42 E HN 0.016 nan 8.360 nan 0.000 0.396 43 P HA -0.048 nan 4.420 nan 0.000 0.262 43 P C -1.013 176.377 177.300 0.150 0.000 1.182 43 P CA 0.488 63.675 63.100 0.145 0.000 0.761 43 P CB 0.259 32.019 31.700 0.099 0.000 0.795 44 F N 3.062 122.961 119.950 -0.085 0.000 2.640 44 F HA 0.580 5.108 4.527 0.002 0.000 0.285 44 F C 0.033 175.812 175.800 -0.035 0.000 1.031 44 F CA 0.531 58.533 58.000 0.004 0.000 1.240 44 F CB 0.608 39.681 39.000 0.123 0.000 1.011 44 F HN 0.411 nan 8.300 nan 0.000 0.656 45 A N -0.182 122.591 122.820 -0.079 0.000 2.569 45 A HA 0.605 4.927 4.320 0.002 0.000 0.292 45 A C -1.052 176.444 177.584 -0.146 0.000 1.032 45 A CA 0.053 51.991 52.037 -0.164 0.000 0.669 45 A CB 0.370 19.263 19.000 -0.178 0.000 1.290 45 A HN 0.569 nan 8.150 nan 0.000 0.422 46 S N -0.452 115.149 115.700 -0.165 0.000 2.688 46 S HA 1.017 5.488 4.470 0.002 0.000 0.275 46 S C -0.081 174.404 174.600 -0.193 0.000 1.175 46 S CA 0.175 58.240 58.200 -0.224 0.000 0.818 46 S CB 1.132 64.162 63.200 -0.284 0.000 1.157 46 S HN 2.811 nan 8.310 nan 0.000 0.482 47 G N 0.063 108.726 108.800 -0.227 0.000 2.317 47 G HA2 0.485 4.446 3.960 0.002 0.000 0.293 47 G HA3 0.485 4.446 3.960 0.002 0.000 0.293 47 G C -2.418 172.387 174.900 -0.158 0.000 1.287 47 G CA -0.923 44.081 45.100 -0.159 0.000 0.850 47 G HN 0.727 nan 8.290 nan 0.000 0.515 48 K N 0.327 120.660 120.400 -0.111 0.000 2.375 48 K HA 0.622 4.943 4.320 0.002 0.000 0.249 48 K C 0.070 176.622 176.600 -0.080 0.000 0.942 48 K CA -0.660 55.568 56.287 -0.099 0.000 0.806 48 K CB 2.178 34.632 32.500 -0.077 0.000 1.227 48 K HN 0.854 nan 8.250 nan 0.000 0.430 49 T N -1.047 113.456 114.554 -0.085 0.000 2.900 49 T HA 0.071 4.422 4.350 0.002 0.000 0.307 49 T C 0.840 175.516 174.700 -0.040 0.000 1.065 49 T CA -0.629 61.428 62.100 -0.071 0.000 1.105 49 T CB 0.852 69.665 68.868 -0.091 0.000 0.979 49 T HN 0.598 nan 8.240 nan 0.000 0.544 50 S N 0.771 116.460 115.700 -0.018 0.000 2.652 50 S HA 0.223 4.694 4.470 0.002 0.000 0.267 50 S C 1.143 175.743 174.600 -0.000 0.000 1.201 50 S CA -0.493 57.708 58.200 0.002 0.000 0.996 50 S CB 0.410 63.631 63.200 0.035 0.000 1.054 50 S HN 0.830 nan 8.310 nan 0.000 0.561 51 E N 0.219 120.421 120.200 0.005 0.000 2.265 51 E HA -0.094 4.257 4.350 0.002 0.000 0.196 51 E C 1.646 178.251 176.600 0.010 0.000 0.996 51 E CA 1.250 57.653 56.400 0.006 0.000 0.832 51 E CB -0.183 29.520 29.700 0.004 0.000 0.756 51 E HN 0.721 nan 8.360 nan 0.000 0.491 52 S N -1.798 113.911 115.700 0.015 0.000 2.577 52 S HA 0.239 4.710 4.470 0.002 0.000 0.219 52 S C 1.417 176.021 174.600 0.006 0.000 0.962 52 S CA 0.185 58.396 58.200 0.018 0.000 0.921 52 S CB 0.561 63.780 63.200 0.032 0.000 0.789 52 S HN 0.332 nan 8.310 nan 0.000 0.497 53 G N 0.664 109.459 108.800 -0.008 0.000 2.153 53 G HA2 -0.247 3.715 3.960 0.002 0.000 0.252 53 G HA3 -0.247 3.715 3.960 0.002 0.000 0.252 53 G C -0.310 174.556 174.900 -0.056 0.000 0.994 53 G CA 0.327 45.404 45.100 -0.037 0.000 0.698 53 G HN 0.636 nan 8.290 nan 0.000 0.521 54 E N -0.983 119.193 120.200 -0.040 0.000 2.202 54 E HA 0.692 5.043 4.350 0.002 0.000 0.272 54 E C -0.702 175.833 176.600 -0.109 0.000 0.951 54 E CA -1.058 55.281 56.400 -0.101 0.000 0.813 54 E CB 2.154 31.811 29.700 -0.073 0.000 1.151 54 E HN 0.187 nan 8.360 nan 0.000 0.398 55 L N 3.115 124.207 121.223 -0.218 0.000 2.372 55 L HA 0.322 4.663 4.340 0.002 0.000 0.273 55 L C -1.273 175.461 176.870 -0.226 0.000 0.989 55 L CA -0.296 54.456 54.840 -0.147 0.000 0.841 55 L CB 0.739 42.721 42.059 -0.128 0.000 1.225 55 L HN 0.578 nan 8.230 nan 0.000 0.414 56 H N 3.122 122.154 119.070 -0.063 0.000 2.615 56 H HA 0.547 5.104 4.556 0.002 0.000 0.346 56 H C 0.670 175.959 175.328 -0.065 0.000 1.200 56 H CA 0.010 56.022 56.048 -0.060 0.000 1.264 56 H CB 1.957 31.690 29.762 -0.048 0.000 1.699 56 H HN 0.798 nan 8.280 nan 0.000 0.567 57 G N 0.896 109.739 108.800 0.071 0.000 2.160 57 G HA2 -0.268 3.694 3.960 0.002 0.000 0.251 57 G HA3 -0.268 3.694 3.960 0.002 0.000 0.251 57 G C 1.076 175.950 174.900 -0.043 0.000 1.008 57 G CA 0.616 45.720 45.100 0.007 0.000 0.724 57 G HN 0.523 nan 8.290 nan 0.000 0.514 58 L N -0.957 120.226 121.223 -0.068 0.000 2.046 58 L HA 0.166 4.507 4.340 0.002 0.000 0.208 58 L C 1.746 178.540 176.870 -0.126 0.000 1.077 58 L CA 2.061 56.843 54.840 -0.097 0.000 0.747 58 L CB -0.137 41.867 42.059 -0.091 0.000 0.896 58 L HN 0.463 nan 8.230 nan 0.000 0.432 59 T N -2.257 112.234 114.554 -0.106 0.000 2.787 59 T HA 0.419 4.771 4.350 0.002 0.000 0.297 59 T C -0.659 174.025 174.700 -0.025 0.000 1.221 59 T CA -0.362 61.682 62.100 -0.093 0.000 1.006 59 T CB 1.562 70.427 68.868 -0.005 0.000 1.328 59 T HN 0.164 nan 8.240 nan 0.000 0.509 60 T N -0.523 114.048 114.554 0.028 0.000 2.944 60 T HA 0.493 4.844 4.350 0.002 0.000 0.284 60 T C 1.075 175.863 174.700 0.147 0.000 1.010 60 T CA -0.560 61.579 62.100 0.065 0.000 1.025 60 T CB 1.479 70.375 68.868 0.047 0.000 1.079 60 T HN 0.704 nan 8.240 nan 0.000 0.516 61 E N 0.428 120.709 120.200 0.135 0.000 2.118 61 E HA -0.209 4.142 4.350 0.002 0.000 0.195 61 E C 1.955 178.666 176.600 0.185 0.000 0.992 61 E CA 1.789 58.295 56.400 0.178 0.000 0.804 61 E CB 0.038 29.815 29.700 0.127 0.000 0.741 61 E HN 0.892 nan 8.360 nan 0.000 0.458 62 E N -0.377 119.908 120.200 0.141 0.000 2.385 62 E HA -0.107 4.244 4.350 0.002 0.000 0.194 62 E C 1.570 178.269 176.600 0.165 0.000 1.013 62 E CA 0.462 56.940 56.400 0.129 0.000 0.866 62 E CB 0.031 29.782 29.700 0.086 0.000 0.832 62 E HN 0.266 nan 8.360 nan 0.000 0.500 63 E N 0.133 120.452 120.200 0.198 0.000 2.285 63 E HA -0.055 4.297 4.350 0.002 0.000 0.194 63 E C -0.080 176.818 176.600 0.496 0.000 0.997 63 E CA 0.221 56.779 56.400 0.263 0.000 0.845 63 E CB 0.050 29.840 29.700 0.150 0.000 0.782 63 E HN 0.164 nan 8.360 nan 0.000 0.491 64 F N 2.389 122.503 119.950 0.273 0.000 2.606 64 F HA 0.126 4.654 4.527 0.002 0.000 0.347 64 F C 0.159 176.065 175.800 0.177 0.000 1.207 64 F CA -1.409 56.749 58.000 0.264 0.000 1.306 64 F CB -0.444 38.654 39.000 0.162 0.000 1.657 64 F HN -0.318 nan 8.300 nan 0.000 0.606 65 V N 0.612 120.634 119.914 0.180 0.000 3.185 65 V HA 0.293 4.414 4.120 0.002 0.000 0.305 65 V C 0.470 176.521 176.094 -0.072 0.000 1.090 65 V CA -1.041 61.282 62.300 0.039 0.000 1.107 65 V CB 0.503 32.377 31.823 0.084 0.000 1.061 65 V HN 0.479 nan 8.190 nan 0.000 0.480 66 E N 1.315 121.468 120.200 -0.078 0.000 2.437 66 E HA 0.483 4.834 4.350 0.002 0.000 0.263 66 E C 0.424 176.975 176.600 -0.081 0.000 1.030 66 E CA 0.917 57.266 56.400 -0.086 0.000 0.934 66 E CB 0.549 30.216 29.700 -0.056 0.000 0.943 66 E HN 1.242 nan 8.360 nan 0.000 0.444 67 G N 1.316 110.061 108.800 -0.092 0.000 2.345 67 G HA2 0.204 4.165 3.960 0.002 0.000 0.285 67 G HA3 0.204 4.165 3.960 0.002 0.000 0.285 67 G C -1.739 173.025 174.900 -0.227 0.000 1.297 67 G CA -0.987 43.989 45.100 -0.206 0.000 0.875 67 G HN 0.270 nan 8.290 nan 0.000 0.506 68 I N 0.544 120.907 120.570 -0.344 0.000 2.404 68 I HA 0.595 4.766 4.170 0.002 0.000 0.293 68 I C -0.885 175.041 176.117 -0.318 0.000 0.992 68 I CA -1.341 59.822 61.300 -0.229 0.000 1.149 68 I CB 0.841 38.767 38.000 -0.123 0.000 1.315 68 I HN 0.505 nan 8.210 nan 0.000 0.446 69 Y N 3.925 124.016 120.300 -0.349 0.000 2.485 69 Y HA 0.518 5.069 4.550 0.002 0.000 0.345 69 Y C 0.202 175.935 175.900 -0.278 0.000 0.998 69 Y CA -0.802 57.080 58.100 -0.362 0.000 1.059 69 Y CB 2.442 40.410 38.460 -0.821 0.000 1.234 69 Y HN 0.416 nan 8.280 nan 0.000 0.461 70 K N 1.897 122.225 120.400 -0.121 0.000 2.270 70 K HA 0.740 5.061 4.320 0.002 0.000 0.255 70 K C -1.940 174.662 176.600 0.003 0.000 0.936 70 K CA -0.639 55.486 56.287 -0.269 0.000 0.809 70 K CB 1.475 33.355 32.500 -1.033 0.000 1.131 70 K HN 0.519 nan 8.250 nan 0.000 0.427 71 V N 3.985 123.938 119.914 0.064 0.000 2.398 71 V HA 0.299 4.420 4.120 0.002 0.000 0.286 71 V C -0.686 175.420 176.094 0.020 0.000 1.026 71 V CA -0.637 61.711 62.300 0.080 0.000 0.868 71 V CB 1.473 33.360 31.823 0.106 0.000 0.982 71 V HN 0.816 nan 8.190 nan 0.000 0.443 72 E N 5.214 125.436 120.200 0.037 0.000 2.155 72 E HA 0.527 4.878 4.350 0.002 0.000 0.264 72 E C -1.175 175.436 176.600 0.018 0.000 0.886 72 E CA -0.472 55.920 56.400 -0.013 0.000 0.752 72 E CB 2.412 32.057 29.700 -0.093 0.000 1.133 72 E HN 0.548 nan 8.360 nan 0.000 0.414 73 I N 2.612 123.179 120.570 -0.004 0.000 2.354 73 I HA 0.155 4.326 4.170 0.002 0.000 0.292 73 I C -0.299 175.840 176.117 0.036 0.000 0.989 73 I CA -0.852 60.432 61.300 -0.026 0.000 1.188 73 I CB 1.154 39.092 38.000 -0.103 0.000 1.342 73 I HN 0.271 nan 8.210 nan 0.000 0.457 74 D N 4.262 124.691 120.400 0.049 0.000 2.343 74 D HA 0.146 4.787 4.640 0.002 0.000 0.255 74 D C 1.059 177.333 176.300 -0.043 0.000 1.187 74 D CA 0.208 54.257 54.000 0.082 0.000 0.875 74 D CB 1.181 42.035 40.800 0.090 0.000 1.136 74 D HN 0.673 nan 8.370 nan 0.000 0.469 75 T N -1.073 113.453 114.554 -0.046 0.000 3.004 75 T HA 0.025 4.376 4.350 0.002 0.000 0.266 75 T C 1.544 176.233 174.700 -0.019 0.000 0.986 75 T CA -0.393 61.672 62.100 -0.060 0.000 0.902 75 T CB 0.345 69.260 68.868 0.077 0.000 1.118 75 T HN 0.058 nan 8.240 nan 0.000 0.522 76 K N 2.957 123.326 120.400 -0.051 0.000 2.034 76 K HA -0.009 4.312 4.320 0.002 0.000 0.214 76 K C 1.821 178.435 176.600 0.023 0.000 1.051 76 K CA 2.082 58.349 56.287 -0.033 0.000 0.931 76 K CB -0.827 31.624 32.500 -0.083 0.000 0.715 76 K HN 0.342 nan 8.250 nan 0.000 0.446 77 S N -0.799 114.897 115.700 -0.007 0.000 2.554 77 S HA 0.115 4.586 4.470 0.002 0.000 0.226 77 S C 0.777 175.335 174.600 -0.069 0.000 0.980 77 S CA -0.352 57.844 58.200 -0.007 0.000 0.939 77 S CB -0.195 62.996 63.200 -0.015 0.000 0.832 77 S HN 0.375 nan 8.310 nan 0.000 0.486 78 Y N 1.039 121.152 120.300 -0.311 0.000 2.333 78 Y HA -0.115 4.435 4.550 0.001 0.000 0.290 78 Y C 0.968 176.557 175.900 -0.519 0.000 1.144 78 Y CA 1.256 59.028 58.100 -0.545 0.000 1.228 78 Y CB -0.114 37.806 38.460 -0.902 0.000 0.985 78 Y HN 0.418 nan 8.280 nan 0.000 0.542 79 W N -0.372 120.923 121.300 -0.008 0.000 3.278 79 W HA 0.165 4.827 4.660 0.003 0.000 0.308 79 W C 2.156 178.648 176.519 -0.045 0.000 1.253 79 W CA -0.456 56.872 57.345 -0.029 0.000 1.759 79 W CB 0.144 29.634 29.460 0.049 0.000 1.093 79 W HN -0.260 nan 8.180 nan 0.000 0.648 80 K N 1.339 121.794 120.400 0.091 0.000 2.057 80 K HA -0.124 4.198 4.320 0.002 0.000 0.206 80 K C 2.013 178.640 176.600 0.045 0.000 1.050 80 K CA 1.431 57.757 56.287 0.065 0.000 0.935 80 K CB -0.193 32.315 32.500 0.014 0.000 0.715 80 K HN 0.175 nan 8.250 nan 0.000 0.439 81 A N 0.967 123.790 122.820 0.006 0.000 2.121 81 A HA -0.040 4.281 4.320 0.002 0.000 0.218 81 A C 1.994 179.597 177.584 0.032 0.000 1.154 81 A CA 0.738 52.775 52.037 -0.000 0.000 0.679 81 A CB -0.266 18.708 19.000 -0.043 0.000 0.795 81 A HN 0.273 nan 8.150 nan 0.000 0.458 82 L N -1.716 119.553 121.223 0.076 0.000 2.418 82 L HA 0.128 4.470 4.340 0.002 0.000 0.218 82 L C 1.757 178.669 176.870 0.070 0.000 1.125 82 L CA 0.710 55.603 54.840 0.088 0.000 0.835 82 L CB -0.199 41.947 42.059 0.145 0.000 0.953 82 L HN 0.581 nan 8.230 nan 0.000 0.454 83 G N 1.002 109.846 108.800 0.073 0.000 2.132 83 G HA2 -0.259 3.702 3.960 0.002 0.000 0.234 83 G HA3 -0.259 3.702 3.960 0.002 0.000 0.234 83 G C 0.049 174.992 174.900 0.073 0.000 0.989 83 G CA -0.066 45.071 45.100 0.061 0.000 0.676 83 G HN 0.293 nan 8.290 nan 0.000 0.522 84 I N 0.586 121.218 120.570 0.104 0.000 2.545 84 I HA 0.533 4.704 4.170 0.002 0.000 0.292 84 I C 0.189 176.394 176.117 0.147 0.000 1.040 84 I CA -0.918 60.449 61.300 0.112 0.000 1.068 84 I CB 2.193 40.242 38.000 0.081 0.000 1.251 84 I HN 0.107 nan 8.210 nan 0.000 0.424 85 S N 6.930 122.717 115.700 0.143 0.000 2.480 85 S HA 0.559 5.030 4.470 0.002 0.000 0.286 85 S C -2.236 172.410 174.600 0.076 0.000 1.180 85 S CA -1.231 57.046 58.200 0.128 0.000 1.075 85 S CB 0.899 64.166 63.200 0.111 0.000 0.996 85 S HN 0.394 nan 8.310 nan 0.000 0.487 86 P HA 0.231 nan 4.420 nan 0.000 0.282 86 P C 1.128 178.158 177.300 -0.449 0.000 1.287 86 P CA -0.650 62.265 63.100 -0.308 0.000 0.792 86 P CB 0.457 32.152 31.700 -0.009 0.000 1.163 87 M N -1.798 117.374 119.600 -0.714 0.000 2.358 87 M HA -0.004 4.477 4.480 0.002 0.000 0.264 87 M C 0.092 176.388 176.300 -0.007 0.000 1.064 87 M CA 1.690 56.753 55.300 -0.396 0.000 1.093 87 M CB -0.609 31.815 32.600 -0.293 0.000 1.401 87 M HN 0.369 nan 8.290 nan 0.000 0.440 88 H N 0.190 119.201 119.070 -0.099 0.000 3.024 88 H HA 0.171 4.728 4.556 0.002 0.000 0.324 88 H C -0.123 175.160 175.328 -0.074 0.000 1.347 88 H CA -0.452 55.565 56.048 -0.052 0.000 1.182 88 H CB 1.084 30.844 29.762 -0.002 0.000 1.889 88 H HN 0.185 nan 8.280 nan 0.000 0.528 89 E N 1.377 121.109 120.200 -0.780 0.000 2.409 89 E HA -0.059 4.293 4.350 0.002 0.000 0.198 89 E C -0.444 175.711 176.600 -0.742 0.000 1.024 89 E CA 0.942 56.910 56.400 -0.721 0.000 0.861 89 E CB 0.269 29.532 29.700 -0.729 0.000 0.788 89 E HN 0.631 nan 8.360 nan 0.000 0.521 90 H N -0.482 118.317 119.070 -0.451 0.000 2.865 90 H HA 0.654 5.211 4.556 0.002 0.000 0.372 90 H C -0.981 174.346 175.328 -0.002 0.000 1.173 90 H CA -0.694 55.276 56.048 -0.131 0.000 1.147 90 H CB 1.877 31.611 29.762 -0.046 0.000 1.805 90 H HN 0.173 nan 8.280 nan 0.000 0.553 91 A N 1.632 124.479 122.820 0.045 0.000 2.292 91 A HA 0.524 4.846 4.320 0.002 0.000 0.319 91 A C -0.547 176.937 177.584 -0.167 0.000 1.206 91 A CA -0.550 51.366 52.037 -0.202 0.000 0.835 91 A CB 0.459 19.198 19.000 -0.434 0.000 1.164 91 A HN 0.795 nan 8.150 nan 0.000 0.505 92 E N 0.092 120.195 120.200 -0.161 0.000 2.343 92 E HA 0.591 4.942 4.350 0.002 0.000 0.270 92 E C -1.367 175.236 176.600 0.005 0.000 0.895 92 E CA -0.930 55.441 56.400 -0.050 0.000 0.767 92 E CB 2.665 32.366 29.700 0.002 0.000 1.248 92 E HN 0.816 nan 8.360 nan 0.000 0.440 93 V N -0.643 119.295 119.914 0.039 0.000 2.711 93 V HA 0.541 4.662 4.120 0.002 0.000 0.304 93 V C -1.351 174.842 176.094 0.164 0.000 1.097 93 V CA -0.671 61.705 62.300 0.126 0.000 0.906 93 V CB 1.516 33.423 31.823 0.139 0.000 1.015 93 V HN 0.444 nan 8.190 nan 0.000 0.427 94 V N 6.970 126.989 119.914 0.175 0.000 2.472 94 V HA 0.754 4.875 4.120 0.002 0.000 0.290 94 V C -0.091 176.186 176.094 0.305 0.000 1.037 94 V CA -0.252 62.160 62.300 0.187 0.000 0.908 94 V CB 1.122 33.040 31.823 0.158 0.000 0.985 94 V HN 1.131 nan 8.190 nan 0.000 0.454 95 F N 0.985 121.015 119.950 0.134 0.000 2.599 95 F HA 0.803 5.332 4.527 0.002 0.000 0.311 95 F C -0.310 175.571 175.800 0.135 0.000 1.076 95 F CA -0.732 57.345 58.000 0.128 0.000 0.937 95 F CB 1.678 40.748 39.000 0.116 0.000 1.282 95 F HN 0.293 nan 8.300 nan 0.000 0.460 96 T N 2.616 117.283 114.554 0.189 0.000 2.767 96 T HA 0.733 5.084 4.350 0.002 0.000 0.284 96 T C -0.258 174.531 174.700 0.149 0.000 0.973 96 T CA -0.317 61.831 62.100 0.079 0.000 0.996 96 T CB 1.101 70.021 68.868 0.088 0.000 0.927 96 T HN 0.924 nan 8.240 nan 0.000 0.456 97 A N 3.316 126.149 122.820 0.023 0.000 2.340 97 A HA 0.684 5.006 4.320 0.002 0.000 0.331 97 A C 0.647 178.226 177.584 -0.008 0.000 1.140 97 A CA -0.844 51.192 52.037 -0.002 0.000 0.801 97 A CB 0.364 19.129 19.000 -0.393 0.000 1.234 97 A HN 0.811 nan 8.150 nan 0.000 0.469 98 N N 0.713 119.456 118.700 0.072 0.000 2.681 98 N HA -0.204 4.538 4.740 0.002 0.000 0.250 98 N C 0.292 175.811 175.510 0.015 0.000 1.133 98 N CA 1.349 54.415 53.050 0.028 0.000 0.732 98 N CB -0.996 37.450 38.487 -0.067 0.000 1.107 98 N HN 0.875 nan 8.380 nan 0.000 0.559 99 D N -1.191 119.228 120.400 0.032 0.000 2.362 99 D HA -0.086 4.555 4.640 0.002 0.000 0.215 99 D C 0.763 177.078 176.300 0.025 0.000 0.978 99 D CA 1.251 55.265 54.000 0.023 0.000 0.921 99 D CB -0.156 40.661 40.800 0.029 0.000 0.895 99 D HN 0.302 nan 8.370 nan 0.000 0.494 100 S N -1.572 114.150 115.700 0.035 0.000 2.893 100 S HA 0.549 5.021 4.470 0.002 0.000 0.258 100 S C 0.515 175.133 174.600 0.030 0.000 1.034 100 S CA -0.119 58.100 58.200 0.032 0.000 1.167 100 S CB 1.457 64.679 63.200 0.037 0.000 1.137 100 S HN 0.748 nan 8.310 nan 0.000 0.650 101 G N 2.588 111.407 108.800 0.031 0.000 2.270 101 G HA2 0.087 4.048 3.960 0.002 0.000 0.268 101 G HA3 0.087 4.048 3.960 0.002 0.000 0.268 101 G C -3.390 171.536 174.900 0.043 0.000 1.312 101 G CA -0.831 44.288 45.100 0.031 0.000 1.050 101 G HN 0.016 nan 8.290 nan 0.000 0.474 102 P HA 0.573 nan 4.420 nan 0.000 0.291 102 P C -0.924 176.420 177.300 0.073 0.000 1.340 102 P CA -0.148 62.991 63.100 0.066 0.000 0.799 102 P CB 0.992 32.725 31.700 0.055 0.000 0.917 103 R N 3.098 123.670 120.500 0.121 0.000 2.673 103 R HA 0.483 4.824 4.340 0.002 0.000 0.281 103 R C 0.183 176.601 176.300 0.196 0.000 0.991 103 R CA -0.761 55.391 56.100 0.087 0.000 0.896 103 R CB 2.450 32.761 30.300 0.017 0.000 1.201 103 R HN 0.489 nan 8.270 nan 0.000 0.457 104 R N 1.838 122.379 120.500 0.068 0.000 2.532 104 R HA 0.476 4.817 4.340 0.002 0.000 0.295 104 R C -0.685 175.598 176.300 -0.028 0.000 0.968 104 R CA -0.645 55.540 56.100 0.141 0.000 0.916 104 R CB 1.373 31.718 30.300 0.074 0.000 1.124 104 R HN 0.505 nan 8.270 nan 0.000 0.463 105 Y N 0.062 120.374 120.300 0.020 0.000 2.364 105 Y HA 0.290 4.841 4.550 0.002 0.000 0.340 105 Y C 0.138 175.945 175.900 -0.155 0.000 0.975 105 Y CA -0.660 57.385 58.100 -0.092 0.000 1.089 105 Y CB 2.673 41.035 38.460 -0.164 0.000 1.192 105 Y HN 0.413 nan 8.280 nan 0.000 0.454 106 T N 5.114 119.636 114.554 -0.055 0.000 2.792 106 T HA 0.461 4.813 4.350 0.002 0.000 0.280 106 T C -0.658 173.974 174.700 -0.113 0.000 0.990 106 T CA -0.553 61.494 62.100 -0.088 0.000 0.960 106 T CB 0.568 69.390 68.868 -0.078 0.000 0.939 106 T HN 0.236 nan 8.240 nan 0.000 0.439 107 I N 3.330 123.818 120.570 -0.137 0.000 2.307 107 I HA 0.532 4.703 4.170 0.002 0.000 0.289 107 I C 0.368 176.436 176.117 -0.082 0.000 1.021 107 I CA -1.135 60.087 61.300 -0.129 0.000 1.224 107 I CB 0.471 38.380 38.000 -0.152 0.000 1.376 107 I HN 0.683 nan 8.210 nan 0.000 0.470 108 A N 5.850 128.640 122.820 -0.051 0.000 2.288 108 A HA 0.875 5.197 4.320 0.002 0.000 0.320 108 A C -0.200 177.384 177.584 -0.000 0.000 1.217 108 A CA -0.511 51.508 52.037 -0.031 0.000 0.840 108 A CB 1.034 20.020 19.000 -0.022 0.000 1.179 108 A HN 0.779 nan 8.150 nan 0.000 0.504 109 A N 3.434 126.252 122.820 -0.004 0.000 2.319 109 A HA 0.699 5.020 4.320 0.002 0.000 0.310 109 A C -0.380 177.232 177.584 0.046 0.000 1.152 109 A CA -0.431 51.623 52.037 0.028 0.000 0.783 109 A CB 0.488 19.475 19.000 -0.022 0.000 1.184 109 A HN 0.813 nan 8.150 nan 0.000 0.474 110 M N 3.775 123.434 119.600 0.098 0.000 2.061 110 M HA 0.394 4.875 4.480 0.002 0.000 0.346 110 M C -1.017 175.386 176.300 0.172 0.000 1.112 110 M CA 0.197 55.563 55.300 0.110 0.000 1.021 110 M CB 0.729 33.387 32.600 0.097 0.000 1.530 110 M HN 0.490 nan 8.290 nan 0.000 0.437 111 L N 2.203 123.539 121.223 0.187 0.000 2.322 111 L HA 0.654 4.995 4.340 0.002 0.000 0.281 111 L C -0.202 176.866 176.870 0.331 0.000 1.014 111 L CA -0.447 54.559 54.840 0.276 0.000 0.815 111 L CB 1.916 44.133 42.059 0.264 0.000 1.247 111 L HN 0.668 nan 8.230 nan 0.000 0.421 112 S N 2.071 117.888 115.700 0.195 0.000 2.634 112 S HA 0.461 4.932 4.470 0.002 0.000 0.296 112 S C -2.000 172.429 174.600 -0.284 0.000 1.104 112 S CA -1.053 57.082 58.200 -0.108 0.000 0.920 112 S CB 2.312 65.465 63.200 -0.078 0.000 1.111 112 S HN 0.366 nan 8.310 nan 0.000 0.493 113 P HA -0.095 nan 4.420 nan 0.000 0.216 113 P C 0.070 177.110 177.300 -0.433 0.000 1.150 113 P CA 1.578 64.267 63.100 -0.684 0.000 0.843 113 P CB 0.027 31.346 31.700 -0.636 0.000 0.787 114 Y N -2.254 117.977 120.300 -0.115 0.000 2.660 114 Y HA 0.457 5.008 4.550 0.002 0.000 0.254 114 Y C 0.574 176.470 175.900 -0.005 0.000 1.176 114 Y CA -0.165 57.917 58.100 -0.029 0.000 1.195 114 Y CB 0.788 39.218 38.460 -0.049 0.000 1.190 114 Y HN -0.178 nan 8.280 nan 0.000 0.535 115 S N 0.266 116.021 115.700 0.092 0.000 2.542 115 S HA 0.601 5.072 4.470 0.002 0.000 0.276 115 S C -1.760 172.920 174.600 0.134 0.000 1.148 115 S CA -0.533 57.694 58.200 0.046 0.000 0.886 115 S CB 0.663 63.877 63.200 0.023 0.000 1.109 115 S HN 0.227 nan 8.310 nan 0.000 0.458 116 Y N -0.018 120.310 120.300 0.045 0.000 2.597 116 Y HA 0.837 5.388 4.550 0.002 0.000 0.340 116 Y C -0.919 175.008 175.900 0.044 0.000 1.097 116 Y CA -0.999 57.132 58.100 0.052 0.000 1.037 116 Y CB 1.096 39.596 38.460 0.067 0.000 1.305 116 Y HN 0.389 nan 8.280 nan 0.000 0.463 117 S N 1.457 117.291 115.700 0.224 0.000 2.519 117 S HA 0.672 5.143 4.470 0.002 0.000 0.309 117 S C -0.915 173.808 174.600 0.205 0.000 1.100 117 S CA -0.688 57.588 58.200 0.127 0.000 1.059 117 S CB 1.308 64.550 63.200 0.071 0.000 1.008 117 S HN 0.862 nan 8.310 nan 0.000 0.478 118 T N 0.052 114.721 114.554 0.191 0.000 2.881 118 T HA 0.662 5.013 4.350 0.002 0.000 0.291 118 T C -0.634 174.123 174.700 0.094 0.000 0.990 118 T CA -0.642 61.557 62.100 0.165 0.000 0.976 118 T CB 1.236 70.244 68.868 0.233 0.000 0.970 118 T HN 0.340 nan 8.240 nan 0.000 0.438 119 T N 2.729 117.315 114.554 0.052 0.000 2.824 119 T HA 0.724 5.075 4.350 0.002 0.000 0.282 119 T C -0.138 174.560 174.700 -0.003 0.000 0.993 119 T CA -0.712 61.404 62.100 0.026 0.000 0.967 119 T CB 1.451 70.329 68.868 0.016 0.000 0.960 119 T HN 1.017 nan 8.240 nan 0.000 0.441 120 A N 2.993 125.808 122.820 -0.008 0.000 2.249 120 A HA 0.658 4.979 4.320 0.002 0.000 0.314 120 A C -0.215 177.333 177.584 -0.060 0.000 1.290 120 A CA -0.563 51.445 52.037 -0.048 0.000 0.893 120 A CB 0.271 19.259 19.000 -0.020 0.000 1.165 120 A HN 0.691 nan 8.150 nan 0.000 0.530 121 V N 4.091 123.951 119.914 -0.089 0.000 2.350 121 V HA 0.367 4.488 4.120 0.002 0.000 0.276 121 V C -0.278 175.705 176.094 -0.186 0.000 1.028 121 V CA -0.350 61.889 62.300 -0.102 0.000 0.860 121 V CB 1.179 32.957 31.823 -0.075 0.000 0.990 121 V HN 0.592 nan 8.190 nan 0.000 0.453 122 V N 4.719 124.495 119.914 -0.230 0.000 2.444 122 V HA 0.631 4.753 4.120 0.002 0.000 0.294 122 V C 0.198 176.145 176.094 -0.244 0.000 1.022 122 V CA -0.389 61.666 62.300 -0.410 0.000 0.850 122 V CB 1.979 33.497 31.823 -0.509 0.000 0.992 122 V HN 0.987 nan 8.190 nan 0.000 0.426 123 T N 0.641 115.067 114.554 -0.213 0.000 2.887 123 T HA 0.534 4.886 4.350 0.002 0.000 0.288 123 T C -0.595 174.056 174.700 -0.083 0.000 1.021 123 T CA -0.814 61.217 62.100 -0.115 0.000 1.000 123 T CB 2.037 70.861 68.868 -0.075 0.000 1.034 123 T HN 0.464 nan 8.240 nan 0.000 0.467 124 N N 3.397 122.067 118.700 -0.049 0.000 2.501 124 N HA 0.417 5.158 4.740 0.002 0.000 0.245 124 N C -1.932 173.573 175.510 -0.008 0.000 0.974 124 N CA -1.607 51.429 53.050 -0.023 0.000 0.941 124 N CB 0.497 38.973 38.487 -0.018 0.000 1.122 124 N HN 0.649 nan 8.380 nan 0.000 0.507 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.106 63.100 0.011 0.000 0.800 125 P CB 0.000 31.714 31.700 0.023 0.000 0.726