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 1zd6_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 0.000 175.028 174.990 0.063 0.000 1.270 10 C CA 0.000 59.048 59.018 0.050 0.000 1.963 10 C CB 0.000 27.785 27.740 0.076 0.000 2.134 11 P HA 0.207 nan 4.420 nan 0.000 0.251 11 P C -0.157 177.194 177.300 0.085 0.000 1.223 11 P CA 0.320 63.507 63.100 0.145 0.000 0.796 11 P CB 0.446 32.327 31.700 0.300 0.000 1.068 12 L N 0.260 121.419 121.223 -0.105 0.000 2.504 12 L HA 0.501 4.843 4.340 0.004 0.000 0.265 12 L C -1.114 175.690 176.870 -0.110 0.000 0.975 12 L CA -0.648 54.084 54.840 -0.180 0.000 0.864 12 L CB 1.377 43.081 42.059 -0.592 0.000 1.212 12 L HN -0.250 nan 8.230 nan 0.000 0.416 13 M N 4.138 123.700 119.600 -0.064 0.000 2.662 13 M HA 0.777 5.260 4.480 0.004 0.000 0.310 13 M C -1.109 175.111 176.300 -0.134 0.000 1.204 13 M CA -0.914 54.310 55.300 -0.127 0.000 0.891 13 M CB 2.540 35.073 32.600 -0.113 0.000 1.732 13 M HN 0.226 nan 8.290 nan 0.000 0.467 14 V N 1.309 121.106 119.914 -0.195 0.000 2.709 14 V HA 0.587 4.709 4.120 0.004 0.000 0.308 14 V C -0.924 175.062 176.094 -0.179 0.000 1.062 14 V CA -0.812 61.397 62.300 -0.152 0.000 0.901 14 V CB 2.211 33.956 31.823 -0.130 0.000 1.003 14 V HN 0.768 nan 8.190 nan 0.000 0.425 15 K N 3.013 123.334 120.400 -0.132 0.000 2.443 15 K HA 0.820 5.142 4.320 0.004 0.000 0.252 15 K C -1.897 174.638 176.600 -0.109 0.000 0.933 15 K CA -0.461 55.753 56.287 -0.121 0.000 0.792 15 K CB 2.233 34.679 32.500 -0.090 0.000 1.185 15 K HN 0.485 nan 8.250 nan 0.000 0.425 16 V N 5.394 125.231 119.914 -0.128 0.000 2.588 16 V HA 0.501 4.623 4.120 0.004 0.000 0.304 16 V C -0.577 175.432 176.094 -0.140 0.000 1.042 16 V CA -0.904 61.304 62.300 -0.153 0.000 0.877 16 V CB 1.531 33.213 31.823 -0.235 0.000 0.996 16 V HN 0.693 nan 8.190 nan 0.000 0.425 17 L N 2.985 124.145 121.223 -0.105 0.000 2.342 17 L HA 0.632 4.974 4.340 0.004 0.000 0.271 17 L C -0.620 176.217 176.870 -0.055 0.000 1.008 17 L CA -0.573 54.228 54.840 -0.064 0.000 0.818 17 L CB 2.175 44.226 42.059 -0.012 0.000 1.296 17 L HN 0.573 nan 8.230 nan 0.000 0.427 18 D N 1.344 121.737 120.400 -0.013 0.000 2.329 18 D HA 0.329 4.971 4.640 0.004 0.000 0.232 18 D C 0.378 176.775 176.300 0.161 0.000 1.088 18 D CA -0.270 53.777 54.000 0.079 0.000 0.835 18 D CB 2.228 43.086 40.800 0.098 0.000 1.078 18 D HN 0.620 nan 8.370 nan 0.000 0.495 19 A N 3.373 126.334 122.820 0.235 0.000 2.208 19 A HA 0.041 4.363 4.320 0.004 0.000 0.209 19 A C 1.858 179.560 177.584 0.196 0.000 1.161 19 A CA 0.341 52.491 52.037 0.190 0.000 0.782 19 A CB 0.203 19.312 19.000 0.182 0.000 0.816 19 A HN 0.486 nan 8.150 nan 0.000 0.477 20 V N -0.600 119.484 119.914 0.283 0.000 2.599 20 V HA -0.058 4.065 4.120 0.004 0.000 0.245 20 V C 2.365 178.566 176.094 0.179 0.000 1.046 20 V CA 1.633 64.076 62.300 0.239 0.000 1.065 20 V CB -0.489 31.542 31.823 0.347 0.000 0.703 20 V HN 0.518 nan 8.190 nan 0.000 0.464 21 R N -0.099 120.511 120.500 0.182 0.000 2.265 21 R HA 0.287 4.629 4.340 0.004 0.000 0.194 21 R C 1.363 177.718 176.300 0.091 0.000 0.931 21 R CA 0.626 56.800 56.100 0.124 0.000 1.032 21 R CB 0.353 30.724 30.300 0.119 0.000 0.980 21 R HN 0.511 nan 8.270 nan 0.000 0.497 22 G N 2.080 110.936 108.800 0.093 0.000 2.333 22 G HA2 -0.277 3.685 3.960 0.004 0.000 0.296 22 G HA3 -0.277 3.685 3.960 0.004 0.000 0.296 22 G C -0.172 174.759 174.900 0.051 0.000 1.059 22 G CA 0.545 45.684 45.100 0.066 0.000 1.050 22 G HN 0.445 nan 8.290 nan 0.000 0.508 23 S N -1.466 114.264 115.700 0.051 0.000 2.656 23 S HA 0.906 5.378 4.470 0.004 0.000 0.273 23 S C -3.128 171.482 174.600 0.017 0.000 1.168 23 S CA -1.153 57.068 58.200 0.035 0.000 0.817 23 S CB 2.961 66.187 63.200 0.042 0.000 1.146 23 S HN 0.248 nan 8.310 nan 0.000 0.475 24 P HA 0.449 nan 4.420 nan 0.000 0.274 24 P C -1.065 176.207 177.300 -0.048 0.000 1.237 24 P CA -0.286 62.795 63.100 -0.032 0.000 0.793 24 P CB 0.385 32.069 31.700 -0.027 0.000 0.977 25 A N 3.393 126.127 122.820 -0.144 0.000 2.294 25 A HA 0.473 4.796 4.320 0.004 0.000 0.316 25 A C 0.244 177.723 177.584 -0.176 0.000 1.359 25 A CA -0.633 51.239 52.037 -0.276 0.000 0.956 25 A CB -0.785 17.777 19.000 -0.729 0.000 1.155 25 A HN 0.436 nan 8.150 nan 0.000 0.544 26 I N 2.067 122.642 120.570 0.008 0.000 2.440 26 I HA 0.192 4.364 4.170 0.004 0.000 0.294 26 I C 0.412 176.559 176.117 0.049 0.000 0.995 26 I CA -0.486 60.822 61.300 0.015 0.000 1.306 26 I CB 0.718 38.739 38.000 0.034 0.000 1.407 26 I HN 0.720 nan 8.210 nan 0.000 0.501 27 N N 2.440 121.141 118.700 0.001 0.000 2.754 27 N HA -0.136 4.606 4.740 0.004 0.000 0.248 27 N C -0.843 174.678 175.510 0.019 0.000 1.093 27 N CA 0.330 53.385 53.050 0.009 0.000 0.699 27 N CB -0.879 37.623 38.487 0.025 0.000 1.016 27 N HN 0.267 nan 8.380 nan 0.000 0.552 28 V N 0.674 120.559 119.914 -0.049 0.000 2.432 28 V HA 0.510 4.633 4.120 0.004 0.000 0.271 28 V C 1.062 177.113 176.094 -0.072 0.000 1.046 28 V CA -0.604 61.643 62.300 -0.087 0.000 0.945 28 V CB 1.390 33.058 31.823 -0.257 0.000 0.992 28 V HN 0.371 nan 8.190 nan 0.000 0.471 29 A N 5.532 128.336 122.820 -0.027 0.000 2.401 29 A HA 0.645 4.967 4.320 0.004 0.000 0.259 29 A C -0.380 177.182 177.584 -0.036 0.000 1.103 29 A CA -0.218 51.800 52.037 -0.032 0.000 0.789 29 A CB 0.531 19.560 19.000 0.048 0.000 1.035 29 A HN 0.717 nan 8.150 nan 0.000 0.491 30 V N 4.420 124.258 119.914 -0.127 0.000 2.577 30 V HA 0.365 4.488 4.120 0.004 0.000 0.303 30 V C -0.654 175.293 176.094 -0.244 0.000 1.042 30 V CA -0.562 61.674 62.300 -0.106 0.000 0.872 30 V CB 1.592 33.343 31.823 -0.120 0.000 0.998 30 V HN 0.960 nan 8.190 nan 0.000 0.423 31 H N 3.045 122.051 119.070 -0.108 0.000 2.505 31 H HA 0.620 5.178 4.556 0.003 0.000 0.338 31 H C -1.101 174.047 175.328 -0.301 0.000 1.057 31 H CA -0.498 55.410 56.048 -0.234 0.000 1.202 31 H CB 2.556 32.202 29.762 -0.194 0.000 1.466 31 H HN 0.410 nan 8.280 nan 0.000 0.499 32 V N 4.957 124.679 119.914 -0.319 0.000 2.459 32 V HA 0.333 4.455 4.120 0.004 0.000 0.295 32 V C -0.490 175.378 176.094 -0.376 0.000 1.029 32 V CA -0.586 61.618 62.300 -0.161 0.000 0.874 32 V CB 0.967 32.846 31.823 0.094 0.000 0.985 32 V HN 0.477 nan 8.190 nan 0.000 0.438 33 F N 2.813 122.826 119.950 0.106 0.000 2.579 33 F HA 0.756 5.285 4.527 0.003 0.000 0.324 33 F C 0.169 176.057 175.800 0.147 0.000 1.058 33 F CA -0.848 57.245 58.000 0.154 0.000 0.944 33 F CB 1.915 40.941 39.000 0.044 0.000 1.245 33 F HN 0.322 nan 8.300 nan 0.000 0.477 34 R N 1.588 122.295 120.500 0.345 0.000 2.621 34 R HA 0.383 4.725 4.340 0.004 0.000 0.292 34 R C -1.133 175.196 176.300 0.049 0.000 0.969 34 R CA -0.915 55.130 56.100 -0.090 0.000 0.887 34 R CB 1.624 31.674 30.300 -0.415 0.000 1.180 34 R HN 0.707 nan 8.270 nan 0.000 0.450 35 K N 2.661 122.940 120.400 -0.202 0.000 2.383 35 K HA 0.227 4.549 4.320 0.004 0.000 0.286 35 K C -0.541 175.881 176.600 -0.296 0.000 1.051 35 K CA 0.019 56.011 56.287 -0.492 0.000 0.974 35 K CB 0.944 33.021 32.500 -0.705 0.000 0.968 35 K HN 0.645 nan 8.250 nan 0.000 0.475 36 A N 3.302 125.985 122.820 -0.229 0.000 2.246 36 A HA 0.490 4.812 4.320 0.004 0.000 0.291 36 A C 1.157 178.652 177.584 -0.148 0.000 1.103 36 A CA 0.242 52.197 52.037 -0.136 0.000 0.844 36 A CB 0.620 19.577 19.000 -0.070 0.000 1.136 36 A HN 0.896 nan 8.150 nan 0.000 0.500 37 A N 0.167 122.928 122.820 -0.099 0.000 1.948 37 A HA -0.190 4.133 4.320 0.004 0.000 0.220 37 A C 1.306 178.833 177.584 -0.096 0.000 1.177 37 A CA 2.299 54.282 52.037 -0.088 0.000 0.636 37 A CB -0.821 18.145 19.000 -0.057 0.000 0.815 37 A HN 0.894 nan 8.150 nan 0.000 0.449 38 D N -1.783 118.561 120.400 -0.093 0.000 2.336 38 D HA 0.088 4.730 4.640 0.004 0.000 0.229 38 D C -0.321 175.902 176.300 -0.128 0.000 1.061 38 D CA 0.612 54.557 54.000 -0.090 0.000 0.875 38 D CB -0.347 40.414 40.800 -0.065 0.000 0.904 38 D HN 0.354 nan 8.370 nan 0.000 0.525 39 D N -0.584 119.707 120.400 -0.182 0.000 3.090 39 D HA -0.145 4.498 4.640 0.004 0.000 0.215 39 D C -0.228 175.869 176.300 -0.339 0.000 1.140 39 D CA 1.427 55.269 54.000 -0.263 0.000 0.937 39 D CB -2.004 38.676 40.800 -0.199 0.000 1.108 39 D HN 0.585 nan 8.370 nan 0.000 0.420 40 T N -3.571 110.815 114.554 -0.280 0.000 2.943 40 T HA 0.562 4.914 4.350 0.004 0.000 0.284 40 T C 0.142 174.666 174.700 -0.293 0.000 1.015 40 T CA -0.802 61.146 62.100 -0.254 0.000 1.042 40 T CB 1.295 70.107 68.868 -0.094 0.000 1.055 40 T HN 0.146 nan 8.240 nan 0.000 0.500 41 W N 1.165 122.431 121.300 -0.057 0.000 2.345 41 W HA 0.434 5.095 4.660 0.002 0.000 0.308 41 W C 0.705 177.270 176.519 0.077 0.000 1.273 41 W CA -0.503 56.822 57.345 -0.032 0.000 1.243 41 W CB 0.555 29.907 29.460 -0.180 0.000 1.260 41 W HN 0.797 nan 8.180 nan 0.000 0.509 42 E N 5.419 125.859 120.200 0.401 0.000 2.166 42 E HA 0.359 4.711 4.350 0.004 0.000 0.275 42 E C -2.324 174.544 176.600 0.448 0.000 0.941 42 E CA -2.648 53.953 56.400 0.335 0.000 0.784 42 E CB 1.379 31.193 29.700 0.190 0.000 1.115 42 E HN 0.007 nan 8.360 nan 0.000 0.399 43 P HA -0.002 nan 4.420 nan 0.000 0.263 43 P C -1.019 176.359 177.300 0.130 0.000 1.195 43 P CA 0.353 63.540 63.100 0.145 0.000 0.762 43 P CB 0.285 32.049 31.700 0.107 0.000 0.799 44 F N 3.667 123.556 119.950 -0.101 0.000 2.557 44 F HA 0.581 5.111 4.527 0.005 0.000 0.278 44 F C 0.217 175.986 175.800 -0.051 0.000 1.051 44 F CA 0.545 58.542 58.000 -0.005 0.000 1.357 44 F CB 0.471 39.537 39.000 0.110 0.000 1.104 44 F HN 0.385 nan 8.300 nan 0.000 0.654 45 A N -0.338 122.417 122.820 -0.108 0.000 2.567 45 A HA 0.618 4.940 4.320 0.004 0.000 0.291 45 A C -1.139 176.325 177.584 -0.200 0.000 1.048 45 A CA 0.018 51.934 52.037 -0.203 0.000 0.661 45 A CB 0.444 19.328 19.000 -0.193 0.000 1.288 45 A HN 0.550 nan 8.150 nan 0.000 0.424 46 S N -0.636 114.927 115.700 -0.228 0.000 2.588 46 S HA 0.983 5.455 4.470 0.004 0.000 0.269 46 S C -0.195 174.252 174.600 -0.255 0.000 1.157 46 S CA 0.125 58.132 58.200 -0.321 0.000 0.824 46 S CB 1.220 64.128 63.200 -0.488 0.000 1.126 46 S HN 2.730 nan 8.310 nan 0.000 0.464 47 G N 0.474 109.108 108.800 -0.276 0.000 2.428 47 G HA2 0.575 4.537 3.960 0.004 0.000 0.304 47 G HA3 0.575 4.537 3.960 0.004 0.000 0.304 47 G C -2.317 172.479 174.900 -0.172 0.000 1.303 47 G CA -0.873 44.114 45.100 -0.189 0.000 0.825 47 G HN 0.745 nan 8.290 nan 0.000 0.484 48 K N 0.156 120.484 120.400 -0.121 0.000 2.426 48 K HA 0.616 4.938 4.320 0.004 0.000 0.251 48 K C -0.089 176.458 176.600 -0.089 0.000 0.941 48 K CA -0.660 55.568 56.287 -0.097 0.000 0.808 48 K CB 2.223 34.682 32.500 -0.068 0.000 1.265 48 K HN 0.825 nan 8.250 nan 0.000 0.432 49 T N -0.902 113.595 114.554 -0.095 0.000 2.898 49 T HA 0.146 4.498 4.350 0.004 0.000 0.301 49 T C 0.769 175.433 174.700 -0.060 0.000 1.049 49 T CA -0.665 61.377 62.100 -0.096 0.000 1.095 49 T CB 0.969 69.763 68.868 -0.123 0.000 0.976 49 T HN 0.565 nan 8.240 nan 0.000 0.539 50 S N 1.393 117.066 115.700 -0.045 0.000 2.646 50 S HA 0.261 4.734 4.470 0.004 0.000 0.273 50 S C 1.083 175.674 174.600 -0.016 0.000 1.168 50 S CA -0.845 57.344 58.200 -0.018 0.000 1.013 50 S CB 0.294 63.498 63.200 0.006 0.000 1.098 50 S HN 0.780 nan 8.310 nan 0.000 0.544 51 E N 0.739 120.937 120.200 -0.004 0.000 2.265 51 E HA -0.095 4.258 4.350 0.004 0.000 0.196 51 E C 1.720 178.319 176.600 -0.002 0.000 0.996 51 E CA 1.235 57.635 56.400 -0.001 0.000 0.832 51 E CB -0.277 29.424 29.700 0.003 0.000 0.756 51 E HN 0.731 nan 8.360 nan 0.000 0.491 52 S N -0.855 114.845 115.700 -0.000 0.000 2.575 52 S HA 0.236 4.708 4.470 0.004 0.000 0.215 52 S C 1.574 176.162 174.600 -0.019 0.000 0.966 52 S CA 0.137 58.338 58.200 0.001 0.000 0.911 52 S CB 0.556 63.769 63.200 0.021 0.000 0.780 52 S HN 0.355 nan 8.310 nan 0.000 0.514 53 G N 0.661 109.437 108.800 -0.040 0.000 2.159 53 G HA2 -0.243 3.720 3.960 0.004 0.000 0.256 53 G HA3 -0.243 3.720 3.960 0.004 0.000 0.256 53 G C -0.285 174.554 174.900 -0.101 0.000 0.977 53 G CA 0.241 45.294 45.100 -0.078 0.000 0.652 53 G HN 0.619 nan 8.290 nan 0.000 0.531 54 E N -0.795 119.352 120.200 -0.088 0.000 2.214 54 E HA 0.684 5.036 4.350 0.004 0.000 0.274 54 E C -0.729 175.743 176.600 -0.214 0.000 0.977 54 E CA -1.016 55.279 56.400 -0.175 0.000 0.827 54 E CB 2.137 31.761 29.700 -0.127 0.000 1.130 54 E HN 0.218 nan 8.360 nan 0.000 0.394 55 L N 3.314 124.327 121.223 -0.350 0.000 2.377 55 L HA 0.314 4.656 4.340 0.004 0.000 0.270 55 L C -1.363 175.282 176.870 -0.375 0.000 0.991 55 L CA -0.300 54.384 54.840 -0.261 0.000 0.851 55 L CB 0.601 42.549 42.059 -0.186 0.000 1.218 55 L HN 0.567 nan 8.230 nan 0.000 0.420 56 H N 3.029 122.063 119.070 -0.059 0.000 2.693 56 H HA 0.583 5.141 4.556 0.004 0.000 0.348 56 H C 0.725 176.016 175.328 -0.063 0.000 1.222 56 H CA -0.145 55.869 56.048 -0.056 0.000 1.270 56 H CB 1.891 31.627 29.762 -0.044 0.000 1.798 56 H HN 0.752 nan 8.280 nan 0.000 0.592 57 G N 0.648 109.496 108.800 0.081 0.000 2.160 57 G HA2 -0.275 3.688 3.960 0.004 0.000 0.251 57 G HA3 -0.275 3.688 3.960 0.004 0.000 0.251 57 G C 1.108 175.983 174.900 -0.042 0.000 1.008 57 G CA 0.639 45.744 45.100 0.009 0.000 0.724 57 G HN 0.529 nan 8.290 nan 0.000 0.514 58 L N -1.122 120.062 121.223 -0.064 0.000 2.046 58 L HA 0.116 4.458 4.340 0.004 0.000 0.208 58 L C 1.847 178.646 176.870 -0.118 0.000 1.077 58 L CA 2.166 56.947 54.840 -0.098 0.000 0.747 58 L CB -0.152 41.847 42.059 -0.099 0.000 0.896 58 L HN 0.510 nan 8.230 nan 0.000 0.432 59 T N -2.550 111.946 114.554 -0.096 0.000 2.647 59 T HA 0.430 4.782 4.350 0.004 0.000 0.295 59 T C -0.841 173.849 174.700 -0.018 0.000 1.126 59 T CA -0.125 61.927 62.100 -0.080 0.000 1.040 59 T CB 1.684 70.556 68.868 0.007 0.000 1.472 59 T HN 0.193 nan 8.240 nan 0.000 0.500 60 T N -0.855 113.727 114.554 0.047 0.000 2.916 60 T HA 0.520 4.872 4.350 0.004 0.000 0.292 60 T C 0.896 175.696 174.700 0.167 0.000 1.064 60 T CA -0.610 61.536 62.100 0.078 0.000 1.011 60 T CB 1.756 70.656 68.868 0.054 0.000 1.152 60 T HN 0.547 nan 8.240 nan 0.000 0.510 61 E N 0.702 120.993 120.200 0.152 0.000 2.085 61 E HA -0.213 4.139 4.350 0.004 0.000 0.194 61 E C 1.582 178.297 176.600 0.192 0.000 0.994 61 E CA 1.737 58.253 56.400 0.194 0.000 0.801 61 E CB -0.131 29.647 29.700 0.131 0.000 0.743 61 E HN 0.832 nan 8.360 nan 0.000 0.453 62 E N -0.196 120.089 120.200 0.141 0.000 2.051 62 E HA -0.173 4.179 4.350 0.004 0.000 0.192 62 E C 1.975 178.676 176.600 0.168 0.000 0.991 62 E CA 1.007 57.482 56.400 0.124 0.000 0.799 62 E CB 0.055 29.805 29.700 0.084 0.000 0.748 62 E HN 0.195 nan 8.360 nan 0.000 0.449 63 E N -0.057 120.264 120.200 0.203 0.000 2.285 63 E HA -0.078 4.274 4.350 0.004 0.000 0.194 63 E C 0.387 177.298 176.600 0.519 0.000 0.997 63 E CA 0.201 56.763 56.400 0.269 0.000 0.845 63 E CB -0.043 29.743 29.700 0.144 0.000 0.782 63 E HN 0.097 nan 8.360 nan 0.000 0.491 64 F N 3.067 123.198 119.950 0.301 0.000 2.661 64 F HA 0.091 4.620 4.527 0.003 0.000 0.356 64 F C 0.401 176.299 175.800 0.164 0.000 1.244 64 F CA -1.414 56.746 58.000 0.268 0.000 1.290 64 F CB -0.689 38.398 39.000 0.145 0.000 1.677 64 F HN -0.341 nan 8.300 nan 0.000 0.649 65 V N 0.572 120.592 119.914 0.176 0.000 3.336 65 V HA 0.326 4.449 4.120 0.004 0.000 0.304 65 V C 0.725 176.780 176.094 -0.066 0.000 1.073 65 V CA -1.042 61.280 62.300 0.036 0.000 1.074 65 V CB 0.651 32.531 31.823 0.095 0.000 1.161 65 V HN 0.419 nan 8.190 nan 0.000 0.460 66 E N 0.628 120.796 120.200 -0.054 0.000 2.415 66 E HA 0.473 4.825 4.350 0.004 0.000 0.262 66 E C 0.063 176.653 176.600 -0.017 0.000 1.038 66 E CA 1.180 57.550 56.400 -0.051 0.000 0.921 66 E CB 0.713 30.394 29.700 -0.032 0.000 0.950 66 E HN 1.301 nan 8.360 nan 0.000 0.438 67 G N 2.619 111.416 108.800 -0.005 0.000 2.324 67 G HA2 0.209 4.171 3.960 0.004 0.000 0.293 67 G HA3 0.209 4.171 3.960 0.004 0.000 0.293 67 G C -1.260 173.554 174.900 -0.145 0.000 1.297 67 G CA -0.802 44.211 45.100 -0.146 0.000 0.853 67 G HN 0.467 nan 8.290 nan 0.000 0.535 68 I N 0.871 121.275 120.570 -0.276 0.000 2.321 68 I HA 0.443 4.615 4.170 0.004 0.000 0.291 68 I C -0.866 175.097 176.117 -0.257 0.000 0.998 68 I CA -0.607 60.596 61.300 -0.163 0.000 1.227 68 I CB 1.163 39.113 38.000 -0.083 0.000 1.368 68 I HN 0.373 nan 8.210 nan 0.000 0.466 69 Y N 5.168 125.278 120.300 -0.316 0.000 2.446 69 Y HA 0.464 5.016 4.550 0.003 0.000 0.338 69 Y C 0.056 175.753 175.900 -0.339 0.000 1.055 69 Y CA -0.827 57.062 58.100 -0.351 0.000 1.101 69 Y CB 1.760 39.789 38.460 -0.717 0.000 1.221 69 Y HN 0.379 nan 8.280 nan 0.000 0.460 70 K N 2.270 122.590 120.400 -0.134 0.000 2.413 70 K HA 0.641 4.963 4.320 0.004 0.000 0.257 70 K C -1.978 174.628 176.600 0.010 0.000 0.946 70 K CA -0.551 55.580 56.287 -0.260 0.000 0.823 70 K CB 1.186 33.124 32.500 -0.937 0.000 1.109 70 K HN 0.544 nan 8.250 nan 0.000 0.427 71 V N 4.507 124.479 119.914 0.097 0.000 2.333 71 V HA 0.197 4.319 4.120 0.004 0.000 0.274 71 V C -0.204 175.940 176.094 0.082 0.000 1.028 71 V CA -0.624 61.749 62.300 0.121 0.000 0.851 71 V CB 1.078 33.005 31.823 0.175 0.000 1.000 71 V HN 0.796 nan 8.190 nan 0.000 0.456 72 E N 5.794 126.051 120.200 0.095 0.000 2.134 72 E HA 0.472 4.824 4.350 0.004 0.000 0.278 72 E C -1.061 175.564 176.600 0.043 0.000 0.959 72 E CA -0.571 55.866 56.400 0.061 0.000 0.783 72 E CB 1.056 30.788 29.700 0.054 0.000 1.095 72 E HN 0.656 nan 8.360 nan 0.000 0.399 73 I N 4.325 124.900 120.570 0.008 0.000 2.330 73 I HA 0.132 4.305 4.170 0.004 0.000 0.289 73 I C -0.407 175.713 176.117 0.006 0.000 1.001 73 I CA -0.779 60.502 61.300 -0.031 0.000 1.193 73 I CB 1.300 39.233 38.000 -0.111 0.000 1.345 73 I HN 0.413 nan 8.210 nan 0.000 0.461 74 D N 5.407 125.827 120.400 0.033 0.000 2.600 74 D HA 0.003 4.645 4.640 0.004 0.000 0.226 74 D C 1.709 178.054 176.300 0.075 0.000 1.119 74 D CA 0.126 54.173 54.000 0.079 0.000 1.051 74 D CB 0.491 41.346 40.800 0.091 0.000 1.106 74 D HN 0.630 nan 8.370 nan 0.000 0.491 75 T N -1.834 112.766 114.554 0.076 0.000 2.821 75 T HA -0.195 4.157 4.350 0.004 0.000 0.267 75 T C 1.762 176.636 174.700 0.288 0.000 1.046 75 T CA 0.708 62.878 62.100 0.117 0.000 1.139 75 T CB 0.221 69.176 68.868 0.146 0.000 0.871 75 T HN 0.196 nan 8.240 nan 0.000 0.454 76 K N 1.003 121.559 120.400 0.259 0.000 2.026 76 K HA -0.080 4.242 4.320 0.004 0.000 0.208 76 K C 2.628 179.355 176.600 0.210 0.000 1.048 76 K CA 1.508 57.949 56.287 0.257 0.000 0.929 76 K CB -0.369 32.223 32.500 0.154 0.000 0.713 76 K HN 0.333 nan 8.250 nan 0.000 0.439 77 S N 0.054 115.845 115.700 0.151 0.000 2.383 77 S HA -0.194 4.278 4.470 0.004 0.000 0.229 77 S C 1.596 176.255 174.600 0.098 0.000 1.030 77 S CA 1.445 59.709 58.200 0.108 0.000 1.002 77 S CB -0.482 62.771 63.200 0.089 0.000 0.829 77 S HN 0.438 nan 8.310 nan 0.000 0.467 78 Y N 0.720 120.993 120.300 -0.045 0.000 2.114 78 Y HA -0.189 4.364 4.550 0.004 0.000 0.284 78 Y C 1.908 177.721 175.900 -0.145 0.000 1.143 78 Y CA 1.406 59.405 58.100 -0.169 0.000 1.135 78 Y CB -0.634 37.615 38.460 -0.351 0.000 0.980 78 Y HN 0.277 nan 8.280 nan 0.000 0.499 79 W N 0.873 122.198 121.300 0.041 0.000 2.363 79 W HA -0.124 4.538 4.660 0.003 0.000 0.296 79 W C 2.428 178.901 176.519 -0.076 0.000 1.212 79 W CA 1.322 58.636 57.345 -0.050 0.000 1.260 79 W CB -0.166 29.351 29.460 0.095 0.000 1.131 79 W HN -0.074 nan 8.180 nan 0.000 0.530 80 K N 0.040 120.548 120.400 0.181 0.000 2.097 80 K HA -0.088 4.234 4.320 0.004 0.000 0.205 80 K C 2.081 178.696 176.600 0.025 0.000 1.050 80 K CA 1.264 57.610 56.287 0.097 0.000 0.938 80 K CB -0.477 32.074 32.500 0.084 0.000 0.718 80 K HN 0.067 nan 8.250 nan 0.000 0.442 81 A N 0.633 123.433 122.820 -0.033 0.000 2.248 81 A HA -0.020 4.303 4.320 0.004 0.000 0.210 81 A C 1.340 178.862 177.584 -0.103 0.000 1.174 81 A CA 0.896 52.891 52.037 -0.069 0.000 0.750 81 A CB -0.241 18.704 19.000 -0.091 0.000 0.780 81 A HN 0.198 nan 8.150 nan 0.000 0.478 82 L N -1.778 119.389 121.223 -0.094 0.000 3.229 82 L HA 0.310 4.652 4.340 0.004 0.000 0.286 82 L C 1.276 178.159 176.870 0.021 0.000 1.239 82 L CA 0.266 55.064 54.840 -0.070 0.000 1.035 82 L CB 0.316 42.288 42.059 -0.146 0.000 1.408 82 L HN 0.426 nan 8.230 nan 0.000 0.593 83 G N 1.305 110.124 108.800 0.032 0.000 2.198 83 G HA2 -0.285 3.677 3.960 0.004 0.000 0.260 83 G HA3 -0.285 3.677 3.960 0.004 0.000 0.260 83 G C 0.029 174.973 174.900 0.074 0.000 1.025 83 G CA 0.327 45.455 45.100 0.047 0.000 0.769 83 G HN 0.351 nan 8.290 nan 0.000 0.507 84 I N 0.079 120.719 120.570 0.117 0.000 2.530 84 I HA 0.495 4.667 4.170 0.004 0.000 0.297 84 I C 0.202 176.391 176.117 0.120 0.000 1.011 84 I CA -0.797 60.579 61.300 0.127 0.000 1.107 84 I CB 2.232 40.347 38.000 0.193 0.000 1.285 84 I HN 0.084 nan 8.210 nan 0.000 0.436 85 S N 7.365 123.111 115.700 0.076 0.000 2.474 85 S HA 0.496 4.969 4.470 0.004 0.000 0.320 85 S C -2.155 172.457 174.600 0.020 0.000 1.067 85 S CA -1.256 56.982 58.200 0.063 0.000 1.127 85 S CB 0.277 63.514 63.200 0.062 0.000 0.971 85 S HN 0.392 nan 8.310 nan 0.000 0.472 86 P HA 0.332 nan 4.420 nan 0.000 0.284 86 P C 0.394 177.505 177.300 -0.316 0.000 1.287 86 P CA -0.721 62.250 63.100 -0.214 0.000 0.824 86 P CB 0.707 32.339 31.700 -0.112 0.000 1.180 87 F N 0.173 119.664 119.950 -0.765 0.000 2.179 87 F HA 0.062 4.591 4.527 0.004 0.000 0.292 87 F C 0.998 176.524 175.800 -0.457 0.000 1.089 87 F CA 0.932 58.455 58.000 -0.795 0.000 1.295 87 F CB -0.671 37.627 39.000 -1.171 0.000 1.041 87 F HN 0.277 nan 8.300 nan 0.000 0.487 88 H N 0.391 119.401 119.070 -0.101 0.000 2.551 88 H HA 0.164 4.722 4.556 0.003 0.000 0.358 88 H C 1.245 176.493 175.328 -0.133 0.000 1.151 88 H CA -0.092 55.886 56.048 -0.117 0.000 1.374 88 H CB 0.661 30.517 29.762 0.157 0.000 1.473 88 H HN 0.047 nan 8.280 nan 0.000 0.574 89 E N 1.117 121.252 120.200 -0.109 0.000 2.051 89 E HA -0.039 4.313 4.350 0.004 0.000 0.189 89 E C -0.104 176.520 176.600 0.040 0.000 0.979 89 E CA 1.133 57.482 56.400 -0.085 0.000 0.803 89 E CB 0.095 29.679 29.700 -0.193 0.000 0.761 89 E HN 0.821 nan 8.360 nan 0.000 0.451 90 H N -3.410 115.688 119.070 0.048 0.000 2.987 90 H HA 0.637 5.195 4.556 0.004 0.000 0.316 90 H C -1.283 173.971 175.328 -0.124 0.000 1.380 90 H CA -0.594 55.438 56.048 -0.027 0.000 1.160 90 H CB 0.713 30.458 29.762 -0.028 0.000 1.865 90 H HN 0.027 nan 8.280 nan 0.000 0.521 91 A N 0.640 123.354 122.820 -0.177 0.000 2.309 91 A HA 0.533 4.855 4.320 0.004 0.000 0.298 91 A C -0.502 177.060 177.584 -0.036 0.000 1.165 91 A CA -0.627 51.139 52.037 -0.452 0.000 0.821 91 A CB 0.381 18.838 19.000 -0.904 0.000 1.102 91 A HN 0.661 nan 8.150 nan 0.000 0.500 92 E N 1.331 121.570 120.200 0.066 0.000 2.191 92 E HA 0.474 4.826 4.350 0.004 0.000 0.263 92 E C -1.498 175.167 176.600 0.109 0.000 0.881 92 E CA -0.537 55.925 56.400 0.102 0.000 0.757 92 E CB 2.132 31.901 29.700 0.114 0.000 1.147 92 E HN 0.371 nan 8.360 nan 0.000 0.414 93 V N 4.182 124.164 119.914 0.112 0.000 2.326 93 V HA 0.274 4.396 4.120 0.004 0.000 0.281 93 V C -0.363 175.892 176.094 0.267 0.000 1.015 93 V CA -0.757 61.653 62.300 0.183 0.000 0.823 93 V CB 1.371 33.297 31.823 0.172 0.000 1.009 93 V HN 0.392 nan 8.190 nan 0.000 0.436 94 V N 6.779 126.845 119.914 0.254 0.000 2.417 94 V HA 0.727 4.849 4.120 0.004 0.000 0.291 94 V C -0.474 175.835 176.094 0.358 0.000 1.024 94 V CA -0.516 61.921 62.300 0.228 0.000 0.861 94 V CB 1.133 33.053 31.823 0.161 0.000 0.985 94 V HN 0.803 nan 8.190 nan 0.000 0.436 95 F N 0.999 121.026 119.950 0.129 0.000 2.654 95 F HA 0.711 5.240 4.527 0.003 0.000 0.308 95 F C -0.370 175.501 175.800 0.118 0.000 1.108 95 F CA -0.948 57.115 58.000 0.104 0.000 0.957 95 F CB 1.129 40.166 39.000 0.061 0.000 1.309 95 F HN 0.232 nan 8.300 nan 0.000 0.446 96 T N 2.248 116.919 114.554 0.194 0.000 2.869 96 T HA 0.678 5.030 4.350 0.004 0.000 0.295 96 T C -0.115 174.689 174.700 0.172 0.000 0.987 96 T CA 0.159 62.320 62.100 0.102 0.000 1.109 96 T CB 0.918 69.845 68.868 0.098 0.000 0.932 96 T HN 0.928 nan 8.240 nan 0.000 0.518 97 A N 3.406 126.247 122.820 0.034 0.000 2.374 97 A HA 0.676 4.999 4.320 0.004 0.000 0.317 97 A C 0.557 178.100 177.584 -0.068 0.000 1.094 97 A CA -0.877 51.107 52.037 -0.088 0.000 0.765 97 A CB 0.523 19.192 19.000 -0.550 0.000 1.268 97 A HN 0.839 nan 8.150 nan 0.000 0.438 98 N N 0.619 119.368 118.700 0.081 0.000 2.741 98 N HA -0.188 4.554 4.740 0.004 0.000 0.251 98 N C 0.169 175.693 175.510 0.022 0.000 1.112 98 N CA 1.371 54.437 53.050 0.025 0.000 0.750 98 N CB -0.695 37.703 38.487 -0.147 0.000 1.119 98 N HN 0.850 nan 8.380 nan 0.000 0.561 99 D N -0.177 120.255 120.400 0.053 0.000 2.317 99 D HA 0.108 4.751 4.640 0.004 0.000 0.211 99 D C 0.627 176.948 176.300 0.035 0.000 0.966 99 D CA 0.919 54.941 54.000 0.037 0.000 0.876 99 D CB 0.136 40.964 40.800 0.046 0.000 0.927 99 D HN 0.268 nan 8.370 nan 0.000 0.519 100 S N -0.624 115.104 115.700 0.045 0.000 2.664 100 S HA 0.564 5.036 4.470 0.004 0.000 0.245 100 S C 0.293 174.908 174.600 0.025 0.000 1.019 100 S CA 0.082 58.302 58.200 0.033 0.000 0.996 100 S CB 0.936 64.157 63.200 0.035 0.000 0.878 100 S HN 0.480 nan 8.310 nan 0.000 0.493 101 G N 2.843 111.657 108.800 0.025 0.000 2.497 101 G HA2 -0.049 3.913 3.960 0.004 0.000 0.686 101 G HA3 -0.049 3.913 3.960 0.004 0.000 0.686 101 G C -3.473 171.443 174.900 0.027 0.000 1.288 101 G CA -1.293 43.819 45.100 0.020 0.000 0.899 101 G HN 0.027 nan 8.290 nan 0.000 0.608 102 P HA 0.376 nan 4.420 nan 0.000 0.268 102 P C -0.435 176.891 177.300 0.044 0.000 1.204 102 P CA 0.164 63.293 63.100 0.048 0.000 0.768 102 P CB 0.845 32.579 31.700 0.056 0.000 0.842 103 R N 2.594 123.138 120.500 0.073 0.000 2.888 103 R HA 0.499 4.842 4.340 0.004 0.000 0.264 103 R C 0.209 176.481 176.300 -0.047 0.000 1.045 103 R CA -1.062 54.981 56.100 -0.095 0.000 0.962 103 R CB 1.843 31.924 30.300 -0.365 0.000 1.210 103 R HN 0.499 nan 8.270 nan 0.000 0.479 104 R N 1.103 121.494 120.500 -0.181 0.000 2.338 104 R HA 0.410 4.752 4.340 0.004 0.000 0.317 104 R C -0.903 175.268 176.300 -0.216 0.000 0.968 104 R CA -0.435 55.637 56.100 -0.047 0.000 0.849 104 R CB 1.042 31.331 30.300 -0.019 0.000 1.128 104 R HN 0.426 nan 8.270 nan 0.000 0.448 105 Y N 0.396 120.736 120.300 0.067 0.000 2.393 105 Y HA 0.324 4.875 4.550 0.003 0.000 0.341 105 Y C 0.315 176.183 175.900 -0.053 0.000 0.988 105 Y CA -0.670 57.429 58.100 -0.002 0.000 1.078 105 Y CB 2.480 40.950 38.460 0.016 0.000 1.203 105 Y HN 0.390 nan 8.280 nan 0.000 0.453 106 T N 5.131 119.715 114.554 0.050 0.000 2.791 106 T HA 0.458 4.810 4.350 0.004 0.000 0.288 106 T C -0.569 174.108 174.700 -0.038 0.000 0.999 106 T CA -0.526 61.570 62.100 -0.006 0.000 0.952 106 T CB 0.332 69.188 68.868 -0.020 0.000 0.938 106 T HN 0.267 nan 8.240 nan 0.000 0.444 107 I N 3.596 124.130 120.570 -0.061 0.000 2.291 107 I HA 0.483 4.655 4.170 0.004 0.000 0.290 107 I C 0.614 176.693 176.117 -0.063 0.000 1.050 107 I CA -0.835 60.418 61.300 -0.079 0.000 1.245 107 I CB 0.241 38.195 38.000 -0.076 0.000 1.405 107 I HN 0.630 nan 8.210 nan 0.000 0.478 108 A N 5.763 128.553 122.820 -0.049 0.000 2.306 108 A HA 0.900 5.222 4.320 0.004 0.000 0.314 108 A C -0.148 177.422 177.584 -0.023 0.000 1.164 108 A CA -0.426 51.587 52.037 -0.040 0.000 0.822 108 A CB 1.175 20.159 19.000 -0.027 0.000 1.130 108 A HN 0.805 nan 8.150 nan 0.000 0.496 109 A N 1.285 124.087 122.820 -0.030 0.000 2.449 109 A HA 0.690 5.012 4.320 0.004 0.000 0.302 109 A C -1.388 176.198 177.584 0.003 0.000 1.048 109 A CA -0.428 51.606 52.037 -0.005 0.000 0.708 109 A CB 1.318 20.287 19.000 -0.052 0.000 1.274 109 A HN 1.582 nan 8.150 nan 0.000 0.410 110 L N 2.690 123.952 121.223 0.066 0.000 2.343 110 L HA 0.688 5.031 4.340 0.004 0.000 0.278 110 L C -1.391 175.579 176.870 0.166 0.000 0.996 110 L CA -0.237 54.654 54.840 0.084 0.000 0.831 110 L CB 1.066 43.175 42.059 0.084 0.000 1.232 110 L HN 0.616 nan 8.230 nan 0.000 0.413 111 L N 4.298 125.630 121.223 0.182 0.000 2.307 111 L HA 0.701 5.043 4.340 0.004 0.000 0.284 111 L C -0.076 177.151 176.870 0.594 0.000 1.023 111 L CA -0.369 54.695 54.840 0.374 0.000 0.810 111 L CB 1.729 43.950 42.059 0.270 0.000 1.231 111 L HN 0.617 nan 8.230 nan 0.000 0.423 112 S N 1.997 118.028 115.700 0.551 0.000 2.599 112 S HA 0.451 4.923 4.470 0.004 0.000 0.294 112 S C -2.035 172.542 174.600 -0.039 0.000 1.094 112 S CA -1.030 57.354 58.200 0.306 0.000 0.931 112 S CB 2.373 65.674 63.200 0.169 0.000 1.093 112 S HN 0.363 nan 8.310 nan 0.000 0.488 113 P HA -0.066 nan 4.420 nan 0.000 0.216 113 P C 0.036 177.255 177.300 -0.134 0.000 1.150 113 P CA 1.392 64.022 63.100 -0.783 0.000 0.837 113 P CB 0.055 31.417 31.700 -0.563 0.000 0.786 114 Y N -1.871 118.384 120.300 -0.076 0.000 2.660 114 Y HA 0.492 5.044 4.550 0.003 0.000 0.254 114 Y C 0.587 176.577 175.900 0.151 0.000 1.176 114 Y CA -0.169 57.944 58.100 0.022 0.000 1.195 114 Y CB 0.546 38.930 38.460 -0.127 0.000 1.190 114 Y HN -0.178 nan 8.280 nan 0.000 0.535 115 S N 0.084 115.980 115.700 0.327 0.000 2.552 115 S HA 0.645 5.117 4.470 0.004 0.000 0.272 115 S C -1.894 172.841 174.600 0.226 0.000 1.150 115 S CA -0.517 57.808 58.200 0.208 0.000 0.849 115 S CB 0.738 63.999 63.200 0.102 0.000 1.113 115 S HN 0.199 nan 8.310 nan 0.000 0.458 116 Y N 0.017 120.331 120.300 0.024 0.000 2.609 116 Y HA 0.817 5.370 4.550 0.005 0.000 0.336 116 Y C -0.710 175.188 175.900 -0.002 0.000 1.129 116 Y CA -0.764 57.347 58.100 0.018 0.000 1.040 116 Y CB 0.874 39.326 38.460 -0.013 0.000 1.310 116 Y HN 0.687 nan 8.280 nan 0.000 0.460 117 S N 0.698 116.511 115.700 0.188 0.000 2.568 117 S HA 0.843 5.316 4.470 0.004 0.000 0.293 117 S C -1.044 173.667 174.600 0.184 0.000 1.089 117 S CA -0.515 57.748 58.200 0.106 0.000 0.945 117 S CB 2.031 65.262 63.200 0.051 0.000 1.077 117 S HN 1.106 nan 8.310 nan 0.000 0.485 118 T N 0.996 115.631 114.554 0.134 0.000 2.912 118 T HA 0.705 5.057 4.350 0.004 0.000 0.299 118 T C -1.342 173.385 174.700 0.045 0.000 1.052 118 T CA -0.233 61.925 62.100 0.098 0.000 0.996 118 T CB 1.661 70.607 68.868 0.129 0.000 1.070 118 T HN 0.795 nan 8.240 nan 0.000 0.465 119 T N 2.826 117.389 114.554 0.014 0.000 2.893 119 T HA 0.763 5.115 4.350 0.004 0.000 0.293 119 T C -0.880 173.800 174.700 -0.033 0.000 1.027 119 T CA -0.613 61.484 62.100 -0.005 0.000 0.988 119 T CB 1.576 70.443 68.868 -0.002 0.000 1.043 119 T HN 0.869 nan 8.240 nan 0.000 0.461 120 A N 2.259 125.052 122.820 -0.044 0.000 2.288 120 A HA 0.752 5.074 4.320 0.004 0.000 0.320 120 A C -0.556 177.002 177.584 -0.043 0.000 1.217 120 A CA -0.601 51.394 52.037 -0.070 0.000 0.840 120 A CB 0.692 19.621 19.000 -0.118 0.000 1.179 120 A HN 0.671 nan 8.150 nan 0.000 0.504 121 V N 3.655 123.543 119.914 -0.043 0.000 2.357 121 V HA 0.408 4.531 4.120 0.004 0.000 0.284 121 V C -0.405 175.640 176.094 -0.083 0.000 1.018 121 V CA -0.426 61.846 62.300 -0.048 0.000 0.841 121 V CB 1.216 33.017 31.823 -0.038 0.000 0.991 121 V HN 0.616 nan 8.190 nan 0.000 0.437 122 V N 4.668 124.512 119.914 -0.118 0.000 2.409 122 V HA 0.691 4.813 4.120 0.004 0.000 0.291 122 V C 0.301 176.279 176.094 -0.193 0.000 1.020 122 V CA -0.311 61.839 62.300 -0.250 0.000 0.848 122 V CB 1.877 33.539 31.823 -0.268 0.000 0.990 122 V HN 0.997 nan 8.190 nan 0.000 0.430 123 T N 0.744 115.173 114.554 -0.207 0.000 2.926 123 T HA 0.572 4.925 4.350 0.004 0.000 0.289 123 T C -0.717 173.907 174.700 -0.127 0.000 1.054 123 T CA -0.863 61.161 62.100 -0.128 0.000 1.015 123 T CB 2.255 71.075 68.868 -0.081 0.000 1.167 123 T HN 0.453 nan 8.240 nan 0.000 0.526 124 N N 2.219 120.872 118.700 -0.077 0.000 2.407 124 N HA 0.529 5.271 4.740 0.004 0.000 0.277 124 N C -2.245 173.246 175.510 -0.031 0.000 0.995 124 N CA -1.372 51.646 53.050 -0.054 0.000 0.903 124 N CB 1.251 39.713 38.487 -0.041 0.000 1.218 124 N HN 0.744 nan 8.380 nan 0.000 0.487 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 125 P CB 0.000 31.702 31.700 0.004 0.000 0.726