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 3i9p_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 0.000 174.999 174.990 0.015 0.000 1.270 10 C CA 0.000 59.036 59.018 0.030 0.000 1.963 10 C CB 0.000 27.754 27.740 0.023 0.000 2.134 11 P HA 0.225 nan 4.420 nan 0.000 0.236 11 P C -0.214 177.049 177.300 -0.063 0.000 1.177 11 P CA 1.006 64.137 63.100 0.052 0.000 0.773 11 P CB 0.113 31.939 31.700 0.209 0.000 0.878 12 L N 1.423 122.498 121.223 -0.247 0.000 2.441 12 L HA 0.495 4.825 4.340 -0.017 0.000 0.270 12 L C -0.778 175.977 176.870 -0.192 0.000 0.973 12 L CA -1.055 53.610 54.840 -0.291 0.000 0.842 12 L CB 1.475 43.145 42.059 -0.649 0.000 1.239 12 L HN -0.153 nan 8.230 nan 0.000 0.406 13 M N 4.522 124.029 119.600 -0.156 0.000 2.457 13 M HA 0.778 5.248 4.480 -0.017 0.000 0.300 13 M C -1.723 174.449 176.300 -0.213 0.000 1.141 13 M CA -0.871 54.281 55.300 -0.247 0.000 0.901 13 M CB 2.133 34.524 32.600 -0.347 0.000 1.687 13 M HN 0.195 nan 8.290 nan 0.000 0.449 14 V N 2.515 122.283 119.914 -0.242 0.000 2.448 14 V HA 0.557 4.667 4.120 -0.017 0.000 0.295 14 V C -0.500 175.476 176.094 -0.196 0.000 1.025 14 V CA -0.528 61.664 62.300 -0.179 0.000 0.859 14 V CB 1.723 33.458 31.823 -0.147 0.000 0.988 14 V HN 0.906 nan 8.190 nan 0.000 0.431 15 K N 4.000 124.309 120.400 -0.152 0.000 2.376 15 K HA 0.780 5.090 4.320 -0.017 0.000 0.257 15 K C -1.782 174.747 176.600 -0.120 0.000 0.939 15 K CA -0.465 55.743 56.287 -0.132 0.000 0.809 15 K CB 2.124 34.564 32.500 -0.100 0.000 1.121 15 K HN 0.491 nan 8.250 nan 0.000 0.425 16 V N 5.641 125.472 119.914 -0.140 0.000 2.487 16 V HA 0.474 4.584 4.120 -0.017 0.000 0.298 16 V C -0.433 175.560 176.094 -0.169 0.000 1.028 16 V CA -0.912 61.285 62.300 -0.171 0.000 0.860 16 V CB 1.506 33.177 31.823 -0.254 0.000 0.991 16 V HN 0.714 nan 8.190 nan 0.000 0.427 17 L N 3.035 124.181 121.223 -0.128 0.000 2.333 17 L HA 0.643 4.972 4.340 -0.017 0.000 0.269 17 L C -0.671 176.151 176.870 -0.079 0.000 1.010 17 L CA -0.578 54.211 54.840 -0.084 0.000 0.818 17 L CB 2.225 44.272 42.059 -0.021 0.000 1.306 17 L HN 0.589 nan 8.230 nan 0.000 0.430 18 D N 1.333 121.716 120.400 -0.029 0.000 2.392 18 D HA 0.327 4.956 4.640 -0.017 0.000 0.228 18 D C 0.428 176.836 176.300 0.180 0.000 1.074 18 D CA -0.349 53.702 54.000 0.086 0.000 0.838 18 D CB 2.153 43.016 40.800 0.105 0.000 1.067 18 D HN 0.600 nan 8.370 nan 0.000 0.511 19 A N 3.320 126.290 122.820 0.249 0.000 2.206 19 A HA 0.020 4.330 4.320 -0.017 0.000 0.211 19 A C 1.869 179.576 177.584 0.205 0.000 1.158 19 A CA 0.468 52.623 52.037 0.197 0.000 0.761 19 A CB 0.124 19.232 19.000 0.180 0.000 0.801 19 A HN 0.485 nan 8.150 nan 0.000 0.473 20 V N -0.545 119.549 119.914 0.300 0.000 2.500 20 V HA -0.064 4.046 4.120 -0.017 0.000 0.243 20 V C 2.256 178.464 176.094 0.190 0.000 1.039 20 V CA 1.614 64.065 62.300 0.252 0.000 1.053 20 V CB -0.506 31.531 31.823 0.357 0.000 0.695 20 V HN 0.521 nan 8.190 nan 0.000 0.463 21 R N -0.135 120.485 120.500 0.199 0.000 2.397 21 R HA 0.293 4.623 4.340 -0.017 0.000 0.241 21 R C 1.321 177.681 176.300 0.100 0.000 0.914 21 R CA 0.591 56.773 56.100 0.137 0.000 1.071 21 R CB 0.579 30.962 30.300 0.139 0.000 1.116 21 R HN 0.512 nan 8.270 nan 0.000 0.524 22 G N 2.397 111.258 108.800 0.101 0.000 2.338 22 G HA2 -0.293 3.657 3.960 -0.017 0.000 0.296 22 G HA3 -0.293 3.657 3.960 -0.017 0.000 0.296 22 G C -0.147 174.785 174.900 0.054 0.000 1.040 22 G CA 0.733 45.875 45.100 0.070 0.000 1.004 22 G HN 0.438 nan 8.290 nan 0.000 0.509 23 S N -1.214 114.520 115.700 0.056 0.000 2.588 23 S HA 0.882 5.341 4.470 -0.017 0.000 0.275 23 S C -2.886 171.721 174.600 0.011 0.000 1.130 23 S CA -1.445 56.778 58.200 0.038 0.000 0.855 23 S CB 3.364 66.596 63.200 0.054 0.000 1.116 23 S HN 0.162 nan 8.310 nan 0.000 0.472 24 P HA 0.241 nan 4.420 nan 0.000 0.267 24 P C -0.712 176.543 177.300 -0.075 0.000 1.200 24 P CA 0.048 63.122 63.100 -0.044 0.000 0.772 24 P CB 0.165 31.846 31.700 -0.032 0.000 0.855 25 A N 4.844 127.541 122.820 -0.205 0.000 2.343 25 A HA 0.462 4.771 4.320 -0.017 0.000 0.305 25 A C 0.682 178.102 177.584 -0.273 0.000 1.308 25 A CA -0.690 51.080 52.037 -0.444 0.000 0.949 25 A CB -0.898 17.516 19.000 -0.976 0.000 1.148 25 A HN 0.592 nan 8.150 nan 0.000 0.545 26 I N -0.392 120.153 120.570 -0.042 0.000 2.566 26 I HA 0.436 4.595 4.170 -0.017 0.000 0.303 26 I C 0.021 176.155 176.117 0.028 0.000 0.983 26 I CA -0.768 60.526 61.300 -0.011 0.000 1.235 26 I CB 0.957 38.968 38.000 0.019 0.000 1.386 26 I HN 0.613 nan 8.210 nan 0.000 0.494 27 N N 1.756 120.451 118.700 -0.008 0.000 2.708 27 N HA -0.134 4.596 4.740 -0.017 0.000 0.249 27 N C -0.595 174.918 175.510 0.004 0.000 1.097 27 N CA 0.601 53.651 53.050 -0.001 0.000 0.710 27 N CB -1.508 36.990 38.487 0.018 0.000 1.032 27 N HN 0.511 nan 8.380 nan 0.000 0.551 28 V N 0.522 120.403 119.914 -0.054 0.000 2.455 28 V HA 0.473 4.582 4.120 -0.017 0.000 0.273 28 V C 1.140 177.189 176.094 -0.076 0.000 1.045 28 V CA -0.685 61.566 62.300 -0.081 0.000 0.976 28 V CB 1.290 32.973 31.823 -0.233 0.000 0.993 28 V HN 0.404 nan 8.190 nan 0.000 0.475 29 A N 5.552 128.352 122.820 -0.032 0.000 2.440 29 A HA 0.593 4.902 4.320 -0.017 0.000 0.251 29 A C -0.326 177.221 177.584 -0.062 0.000 1.089 29 A CA -0.145 51.864 52.037 -0.047 0.000 0.779 29 A CB 0.423 19.451 19.000 0.047 0.000 1.022 29 A HN 0.720 nan 8.150 nan 0.000 0.492 30 V N 4.805 124.612 119.914 -0.177 0.000 2.525 30 V HA 0.336 4.446 4.120 -0.017 0.000 0.299 30 V C -0.691 175.216 176.094 -0.312 0.000 1.034 30 V CA -0.561 61.645 62.300 -0.156 0.000 0.863 30 V CB 1.543 33.276 31.823 -0.148 0.000 0.999 30 V HN 0.957 nan 8.190 nan 0.000 0.423 31 H N 3.241 122.245 119.070 -0.111 0.000 2.505 31 H HA 0.595 5.140 4.556 -0.018 0.000 0.338 31 H C -0.968 174.154 175.328 -0.344 0.000 1.057 31 H CA -0.439 55.455 56.048 -0.257 0.000 1.202 31 H CB 2.492 32.133 29.762 -0.203 0.000 1.466 31 H HN 0.394 nan 8.280 nan 0.000 0.499 32 V N 5.273 124.983 119.914 -0.339 0.000 2.435 32 V HA 0.316 4.425 4.120 -0.017 0.000 0.290 32 V C -0.452 175.444 176.094 -0.330 0.000 1.030 32 V CA -0.521 61.698 62.300 -0.135 0.000 0.881 32 V CB 0.855 32.767 31.823 0.148 0.000 0.983 32 V HN 0.482 nan 8.190 nan 0.000 0.445 33 F N 3.050 123.121 119.950 0.201 0.000 2.561 33 F HA 0.709 5.226 4.527 -0.018 0.000 0.321 33 F C 0.173 176.131 175.800 0.262 0.000 1.065 33 F CA -0.804 57.347 58.000 0.251 0.000 0.934 33 F CB 1.890 40.973 39.000 0.139 0.000 1.215 33 F HN 0.303 nan 8.300 nan 0.000 0.471 34 R N 2.171 122.900 120.500 0.382 0.000 2.534 34 R HA 0.333 4.662 4.340 -0.017 0.000 0.301 34 R C -0.852 175.437 176.300 -0.017 0.000 0.961 34 R CA -0.847 55.175 56.100 -0.129 0.000 0.871 34 R CB 1.538 31.548 30.300 -0.483 0.000 1.170 34 R HN 0.704 nan 8.270 nan 0.000 0.446 35 K N 3.004 123.219 120.400 -0.307 0.000 2.412 35 K HA 0.170 4.480 4.320 -0.017 0.000 0.284 35 K C -0.476 175.892 176.600 -0.387 0.000 1.046 35 K CA 0.045 55.949 56.287 -0.639 0.000 0.999 35 K CB 0.928 32.870 32.500 -0.930 0.000 0.941 35 K HN 0.682 nan 8.250 nan 0.000 0.474 36 A N 3.567 126.205 122.820 -0.303 0.000 2.249 36 A HA 0.439 4.749 4.320 -0.017 0.000 0.281 36 A C 1.291 178.756 177.584 -0.198 0.000 1.127 36 A CA 0.453 52.376 52.037 -0.191 0.000 0.833 36 A CB 0.224 19.155 19.000 -0.114 0.000 1.140 36 A HN 0.921 nan 8.150 nan 0.000 0.502 37 A N -0.994 121.745 122.820 -0.136 0.000 1.909 37 A HA -0.184 4.125 4.320 -0.017 0.000 0.221 37 A C 1.417 178.929 177.584 -0.120 0.000 1.223 37 A CA 3.573 55.539 52.037 -0.117 0.000 0.658 37 A CB -0.831 18.122 19.000 -0.079 0.000 0.831 37 A HN 1.713 nan 8.150 nan 0.000 0.462 38 D N -5.124 115.205 120.400 -0.118 0.000 1.818 38 D HA -0.188 4.441 4.640 -0.017 0.000 0.245 38 D C 0.397 176.604 176.300 -0.155 0.000 0.943 38 D CA 1.747 55.677 54.000 -0.117 0.000 1.357 38 D CB -1.425 39.312 40.800 -0.105 0.000 1.436 38 D HN 0.341 nan 8.370 nan 0.000 0.732 39 D N -1.135 119.131 120.400 -0.223 0.000 2.946 39 D HA -0.150 4.479 4.640 -0.017 0.000 0.202 39 D C -0.018 176.040 176.300 -0.403 0.000 1.068 39 D CA 1.917 55.732 54.000 -0.308 0.000 1.011 39 D CB -1.647 39.021 40.800 -0.220 0.000 1.105 39 D HN 0.766 nan 8.370 nan 0.000 0.425 40 T N -2.739 111.632 114.554 -0.305 0.000 2.904 40 T HA 0.429 4.769 4.350 -0.017 0.000 0.290 40 T C 0.158 174.651 174.700 -0.345 0.000 1.018 40 T CA -0.599 61.340 62.100 -0.268 0.000 1.075 40 T CB 0.777 69.585 68.868 -0.100 0.000 0.986 40 T HN 0.190 nan 8.240 nan 0.000 0.523 41 W N 1.782 123.044 121.300 -0.064 0.000 2.437 41 W HA 0.343 4.992 4.660 -0.017 0.000 0.312 41 W C 0.686 177.255 176.519 0.083 0.000 1.242 41 W CA -0.694 56.631 57.345 -0.032 0.000 1.340 41 W CB 0.248 29.597 29.460 -0.185 0.000 1.327 41 W HN 0.645 nan 8.180 nan 0.000 0.476 42 E N 4.879 125.291 120.200 0.353 0.000 2.283 42 E HA 0.170 4.509 4.350 -0.017 0.000 0.278 42 E C -2.132 174.760 176.600 0.486 0.000 1.027 42 E CA -2.034 54.560 56.400 0.324 0.000 0.843 42 E CB 0.819 30.635 29.700 0.193 0.000 1.062 42 E HN -0.064 nan 8.360 nan 0.000 0.401 43 P HA -0.084 nan 4.420 nan 0.000 0.261 43 P C -0.707 176.696 177.300 0.171 0.000 1.203 43 P CA 0.510 63.744 63.100 0.224 0.000 0.767 43 P CB 0.149 31.948 31.700 0.165 0.000 0.785 44 F N 4.450 124.370 119.950 -0.051 0.000 2.453 44 F HA 0.528 5.045 4.527 -0.017 0.000 0.284 44 F C 0.466 176.251 175.800 -0.025 0.000 1.065 44 F CA 0.706 58.728 58.000 0.038 0.000 1.411 44 F CB 0.378 39.485 39.000 0.179 0.000 1.131 44 F HN 0.357 nan 8.300 nan 0.000 0.582 45 A N -0.610 122.131 122.820 -0.132 0.000 2.567 45 A HA 0.603 4.913 4.320 -0.017 0.000 0.291 45 A C -1.060 176.392 177.584 -0.221 0.000 1.048 45 A CA -0.015 51.886 52.037 -0.228 0.000 0.661 45 A CB 0.315 19.152 19.000 -0.271 0.000 1.288 45 A HN 0.571 nan 8.150 nan 0.000 0.424 46 S N -0.818 114.734 115.700 -0.246 0.000 2.611 46 S HA 0.983 5.442 4.470 -0.017 0.000 0.268 46 S C -0.211 174.217 174.600 -0.286 0.000 1.156 46 S CA 0.153 58.137 58.200 -0.360 0.000 0.817 46 S CB 1.048 63.887 63.200 -0.602 0.000 1.122 46 S HN 2.766 nan 8.310 nan 0.000 0.466 47 G N 0.161 108.773 108.800 -0.314 0.000 2.340 47 G HA2 0.551 4.500 3.960 -0.017 0.000 0.299 47 G HA3 0.551 4.500 3.960 -0.017 0.000 0.299 47 G C -2.243 172.543 174.900 -0.191 0.000 1.291 47 G CA -0.550 44.426 45.100 -0.206 0.000 0.841 47 G HN 0.835 nan 8.290 nan 0.000 0.500 48 K N 0.104 120.426 120.400 -0.129 0.000 2.371 48 K HA 0.633 4.943 4.320 -0.017 0.000 0.251 48 K C 0.128 176.675 176.600 -0.089 0.000 0.934 48 K CA -0.191 56.035 56.287 -0.101 0.000 0.798 48 K CB 1.681 34.139 32.500 -0.069 0.000 1.204 48 K HN 0.950 nan 8.250 nan 0.000 0.427 49 T N 0.444 114.940 114.554 -0.096 0.000 2.926 49 T HA 0.117 4.457 4.350 -0.017 0.000 0.307 49 T C 0.855 175.522 174.700 -0.056 0.000 1.059 49 T CA -0.272 61.773 62.100 -0.092 0.000 1.122 49 T CB 0.536 69.329 68.868 -0.125 0.000 0.972 49 T HN 0.656 nan 8.240 nan 0.000 0.545 50 S N 1.746 117.425 115.700 -0.034 0.000 2.598 50 S HA 0.218 4.678 4.470 -0.017 0.000 0.267 50 S C 1.118 175.709 174.600 -0.015 0.000 1.189 50 S CA -0.558 57.635 58.200 -0.013 0.000 1.010 50 S CB 0.203 63.410 63.200 0.013 0.000 1.084 50 S HN 0.728 nan 8.310 nan 0.000 0.541 51 E N 0.998 121.194 120.200 -0.006 0.000 2.209 51 E HA -0.080 4.259 4.350 -0.017 0.000 0.196 51 E C 1.960 178.557 176.600 -0.004 0.000 0.993 51 E CA 1.593 57.991 56.400 -0.003 0.000 0.819 51 E CB -0.548 29.151 29.700 -0.002 0.000 0.745 51 E HN 0.714 nan 8.360 nan 0.000 0.477 52 S N -1.284 114.415 115.700 -0.001 0.000 2.575 52 S HA 0.314 4.774 4.470 -0.017 0.000 0.215 52 S C 1.647 176.238 174.600 -0.016 0.000 0.966 52 S CA 0.080 58.281 58.200 0.001 0.000 0.911 52 S CB 0.251 63.464 63.200 0.021 0.000 0.780 52 S HN 0.387 nan 8.310 nan 0.000 0.514 53 G N 0.788 109.565 108.800 -0.038 0.000 2.148 53 G HA2 -0.241 3.709 3.960 -0.017 0.000 0.254 53 G HA3 -0.241 3.709 3.960 -0.017 0.000 0.254 53 G C -0.301 174.544 174.900 -0.091 0.000 0.981 53 G CA 0.226 45.277 45.100 -0.082 0.000 0.670 53 G HN 0.617 nan 8.290 nan 0.000 0.528 54 E N -0.818 119.349 120.200 -0.054 0.000 2.202 54 E HA 0.666 5.006 4.350 -0.017 0.000 0.272 54 E C -0.759 175.772 176.600 -0.115 0.000 0.951 54 E CA -1.049 55.291 56.400 -0.101 0.000 0.813 54 E CB 2.191 31.888 29.700 -0.005 0.000 1.151 54 E HN 0.201 nan 8.360 nan 0.000 0.398 55 L N 3.304 124.375 121.223 -0.253 0.000 2.342 55 L HA 0.310 4.639 4.340 -0.017 0.000 0.276 55 L C -1.314 175.363 176.870 -0.322 0.000 0.997 55 L CA -0.307 54.414 54.840 -0.198 0.000 0.838 55 L CB 0.634 42.591 42.059 -0.170 0.000 1.224 55 L HN 0.549 nan 8.230 nan 0.000 0.416 56 H N 3.297 122.322 119.070 -0.076 0.000 2.616 56 H HA 0.570 5.116 4.556 -0.017 0.000 0.353 56 H C 0.690 175.971 175.328 -0.078 0.000 1.170 56 H CA -0.031 55.974 56.048 -0.072 0.000 1.212 56 H CB 2.086 31.813 29.762 -0.058 0.000 1.653 56 H HN 0.796 nan 8.280 nan 0.000 0.537 57 G N 1.290 110.119 108.800 0.048 0.000 2.147 57 G HA2 -0.256 3.693 3.960 -0.017 0.000 0.244 57 G HA3 -0.256 3.693 3.960 -0.017 0.000 0.244 57 G C 1.049 175.909 174.900 -0.066 0.000 1.005 57 G CA 0.471 45.565 45.100 -0.010 0.000 0.713 57 G HN 0.556 nan 8.290 nan 0.000 0.515 58 L N -1.015 120.150 121.223 -0.097 0.000 2.141 58 L HA 0.178 4.508 4.340 -0.017 0.000 0.209 58 L C 1.724 178.498 176.870 -0.160 0.000 1.094 58 L CA 1.983 56.743 54.840 -0.133 0.000 0.763 58 L CB -0.006 41.975 42.059 -0.131 0.000 0.908 58 L HN 0.490 nan 8.230 nan 0.000 0.437 59 T N -2.421 112.057 114.554 -0.126 0.000 2.671 59 T HA 0.432 4.772 4.350 -0.017 0.000 0.300 59 T C -0.930 173.755 174.700 -0.025 0.000 1.238 59 T CA -0.111 61.932 62.100 -0.094 0.000 1.020 59 T CB 1.648 70.540 68.868 0.039 0.000 1.503 59 T HN 0.150 nan 8.240 nan 0.000 0.497 60 T N -1.047 113.542 114.554 0.058 0.000 2.887 60 T HA 0.533 4.873 4.350 -0.017 0.000 0.292 60 T C 0.868 175.671 174.700 0.173 0.000 1.087 60 T CA -0.698 61.451 62.100 0.080 0.000 1.009 60 T CB 1.630 70.532 68.868 0.058 0.000 1.203 60 T HN 0.626 nan 8.240 nan 0.000 0.518 61 E N 0.303 120.592 120.200 0.150 0.000 2.118 61 E HA -0.187 4.152 4.350 -0.017 0.000 0.195 61 E C 1.717 178.421 176.600 0.172 0.000 0.992 61 E CA 1.160 57.666 56.400 0.177 0.000 0.804 61 E CB 0.001 29.773 29.700 0.119 0.000 0.741 61 E HN 0.601 nan 8.360 nan 0.000 0.458 62 E N 0.741 121.022 120.200 0.135 0.000 2.072 62 E HA -0.165 4.175 4.350 -0.017 0.000 0.191 62 E C 1.942 178.641 176.600 0.165 0.000 0.985 62 E CA 0.823 57.294 56.400 0.120 0.000 0.801 62 E CB 0.014 29.765 29.700 0.084 0.000 0.750 62 E HN 0.369 nan 8.360 nan 0.000 0.452 63 E N -0.703 119.627 120.200 0.217 0.000 2.140 63 E HA -0.074 4.266 4.350 -0.017 0.000 0.191 63 E C 0.155 177.070 176.600 0.526 0.000 0.973 63 E CA -0.180 56.398 56.400 0.297 0.000 0.829 63 E CB 0.123 29.942 29.700 0.198 0.000 0.781 63 E HN -0.029 nan 8.360 nan 0.000 0.466 64 F N 3.580 123.716 119.950 0.311 0.000 2.678 64 F HA 0.114 4.630 4.527 -0.018 0.000 0.358 64 F C 0.056 175.935 175.800 0.131 0.000 1.256 64 F CA -0.939 57.202 58.000 0.234 0.000 1.278 64 F CB -0.516 38.552 39.000 0.113 0.000 1.681 64 F HN -0.233 nan 8.300 nan 0.000 0.661 65 V N 0.741 120.701 119.914 0.076 0.000 3.336 65 V HA 0.342 4.451 4.120 -0.017 0.000 0.304 65 V C 0.540 176.546 176.094 -0.147 0.000 1.073 65 V CA -1.270 61.015 62.300 -0.024 0.000 1.074 65 V CB 0.449 32.298 31.823 0.044 0.000 1.161 65 V HN 0.424 nan 8.190 nan 0.000 0.460 66 E N 0.718 120.853 120.200 -0.110 0.000 2.534 66 E HA 0.410 4.750 4.350 -0.017 0.000 0.264 66 E C 0.306 176.829 176.600 -0.129 0.000 0.981 66 E CA 1.100 57.434 56.400 -0.111 0.000 0.948 66 E CB 0.274 29.931 29.700 -0.072 0.000 0.934 66 E HN 1.170 nan 8.360 nan 0.000 0.459 67 G N 1.423 110.129 108.800 -0.156 0.000 2.322 67 G HA2 0.300 4.250 3.960 -0.017 0.000 0.295 67 G HA3 0.300 4.250 3.960 -0.017 0.000 0.295 67 G C -1.377 173.302 174.900 -0.368 0.000 1.369 67 G CA -1.050 43.831 45.100 -0.366 0.000 0.821 67 G HN 0.381 nan 8.290 nan 0.000 0.536 68 I N 0.883 121.184 120.570 -0.448 0.000 2.321 68 I HA 0.428 4.587 4.170 -0.017 0.000 0.291 68 I C -0.846 175.049 176.117 -0.370 0.000 0.998 68 I CA -0.584 60.544 61.300 -0.287 0.000 1.227 68 I CB 1.117 39.026 38.000 -0.151 0.000 1.368 68 I HN 0.386 nan 8.210 nan 0.000 0.466 69 Y N 5.070 125.149 120.300 -0.368 0.000 2.446 69 Y HA 0.485 5.024 4.550 -0.018 0.000 0.338 69 Y C 0.024 175.777 175.900 -0.244 0.000 1.055 69 Y CA -0.752 57.139 58.100 -0.349 0.000 1.101 69 Y CB 1.896 39.882 38.460 -0.790 0.000 1.221 69 Y HN 0.393 nan 8.280 nan 0.000 0.460 70 K N 1.875 122.277 120.400 0.003 0.000 2.413 70 K HA 0.671 4.980 4.320 -0.017 0.000 0.257 70 K C -2.067 174.579 176.600 0.076 0.000 0.946 70 K CA -0.576 55.605 56.287 -0.176 0.000 0.823 70 K CB 1.239 33.187 32.500 -0.920 0.000 1.109 70 K HN 0.515 nan 8.250 nan 0.000 0.427 71 V N 4.449 124.429 119.914 0.110 0.000 2.311 71 V HA 0.242 4.351 4.120 -0.017 0.000 0.275 71 V C -0.551 175.545 176.094 0.002 0.000 1.022 71 V CA -0.651 61.709 62.300 0.099 0.000 0.830 71 V CB 1.113 33.021 31.823 0.142 0.000 1.012 71 V HN 0.814 nan 8.190 nan 0.000 0.452 72 E N 4.949 125.158 120.200 0.014 0.000 2.146 72 E HA 0.508 4.848 4.350 -0.017 0.000 0.282 72 E C -0.854 175.721 176.600 -0.041 0.000 0.989 72 E CA -0.364 55.973 56.400 -0.105 0.000 0.799 72 E CB 1.792 31.440 29.700 -0.087 0.000 1.088 72 E HN 0.580 nan 8.360 nan 0.000 0.397 73 I N 2.628 123.143 120.570 -0.092 0.000 2.339 73 I HA 0.072 4.231 4.170 -0.017 0.000 0.290 73 I C 0.147 176.259 176.117 -0.007 0.000 0.994 73 I CA -0.606 60.654 61.300 -0.068 0.000 1.191 73 I CB 1.140 39.059 38.000 -0.135 0.000 1.343 73 I HN 0.402 nan 8.210 nan 0.000 0.458 74 D N 4.975 125.398 120.400 0.037 0.000 2.671 74 D HA -0.024 4.606 4.640 -0.017 0.000 0.228 74 D C 1.562 177.900 176.300 0.063 0.000 1.102 74 D CA 0.038 54.090 54.000 0.087 0.000 1.044 74 D CB 0.417 41.281 40.800 0.107 0.000 1.113 74 D HN 0.681 nan 8.370 nan 0.000 0.480 75 T N -0.745 113.845 114.554 0.061 0.000 2.867 75 T HA -0.170 4.169 4.350 -0.017 0.000 0.268 75 T C 1.828 176.668 174.700 0.233 0.000 1.057 75 T CA 0.864 63.016 62.100 0.086 0.000 1.136 75 T CB -0.000 68.943 68.868 0.125 0.000 0.874 75 T HN 0.248 nan 8.240 nan 0.000 0.466 76 K N 1.056 121.589 120.400 0.223 0.000 2.009 76 K HA -0.105 4.205 4.320 -0.017 0.000 0.210 76 K C 2.610 179.318 176.600 0.180 0.000 1.049 76 K CA 1.665 58.087 56.287 0.225 0.000 0.929 76 K CB -0.407 32.164 32.500 0.118 0.000 0.714 76 K HN 0.348 nan 8.250 nan 0.000 0.440 77 S N 0.018 115.792 115.700 0.122 0.000 2.383 77 S HA -0.188 4.271 4.470 -0.017 0.000 0.229 77 S C 1.577 176.212 174.600 0.058 0.000 1.030 77 S CA 1.362 59.613 58.200 0.084 0.000 1.002 77 S CB -0.503 62.741 63.200 0.073 0.000 0.829 77 S HN 0.418 nan 8.310 nan 0.000 0.467 78 Y N 0.896 121.145 120.300 -0.085 0.000 2.070 78 Y HA -0.229 4.310 4.550 -0.019 0.000 0.280 78 Y C 1.931 177.708 175.900 -0.205 0.000 1.148 78 Y CA 1.443 59.408 58.100 -0.224 0.000 1.125 78 Y CB -0.691 37.520 38.460 -0.416 0.000 0.975 78 Y HN 0.284 nan 8.280 nan 0.000 0.492 79 W N 0.884 122.176 121.300 -0.013 0.000 2.358 79 W HA -0.166 4.486 4.660 -0.013 0.000 0.303 79 W C 2.428 178.893 176.519 -0.089 0.000 1.208 79 W CA 1.016 58.317 57.345 -0.073 0.000 1.274 79 W CB -0.188 29.316 29.460 0.073 0.000 1.138 79 W HN -0.136 nan 8.180 nan 0.000 0.515 80 K N 0.298 120.808 120.400 0.183 0.000 2.032 80 K HA -0.177 4.132 4.320 -0.017 0.000 0.209 80 K C 2.089 178.704 176.600 0.026 0.000 1.048 80 K CA 1.650 57.995 56.287 0.096 0.000 0.927 80 K CB -1.134 31.410 32.500 0.075 0.000 0.712 80 K HN 0.177 nan 8.250 nan 0.000 0.441 81 A N 0.924 123.721 122.820 -0.038 0.000 2.125 81 A HA -0.075 4.235 4.320 -0.017 0.000 0.219 81 A C 1.862 179.387 177.584 -0.097 0.000 1.156 81 A CA 1.021 53.014 52.037 -0.073 0.000 0.671 81 A CB -0.383 18.557 19.000 -0.099 0.000 0.794 81 A HN 0.214 nan 8.150 nan 0.000 0.459 82 L N -1.683 119.474 121.223 -0.110 0.000 2.700 82 L HA 0.296 4.625 4.340 -0.017 0.000 0.234 82 L C 1.508 178.400 176.870 0.037 0.000 1.156 82 L CA 0.434 55.238 54.840 -0.061 0.000 0.946 82 L CB 0.067 42.063 42.059 -0.106 0.000 1.216 82 L HN 0.507 nan 8.230 nan 0.000 0.493 83 G N 0.907 109.734 108.800 0.046 0.000 2.176 83 G HA2 -0.274 3.675 3.960 -0.017 0.000 0.253 83 G HA3 -0.274 3.675 3.960 -0.017 0.000 0.253 83 G C 0.066 175.014 174.900 0.080 0.000 0.979 83 G CA -0.188 44.945 45.100 0.055 0.000 0.641 83 G HN 0.266 nan 8.290 nan 0.000 0.530 84 I N 1.634 122.282 120.570 0.130 0.000 2.359 84 I HA 0.450 4.610 4.170 -0.017 0.000 0.294 84 I C 0.321 176.515 176.117 0.127 0.000 0.987 84 I CA -0.533 60.845 61.300 0.129 0.000 1.225 84 I CB 2.033 40.131 38.000 0.162 0.000 1.366 84 I HN 0.004 nan 8.210 nan 0.000 0.466 85 S N 8.014 123.765 115.700 0.085 0.000 2.473 85 S HA 0.309 4.769 4.470 -0.017 0.000 0.312 85 S C -2.114 172.495 174.600 0.016 0.000 1.087 85 S CA -1.115 57.124 58.200 0.066 0.000 1.077 85 S CB -0.023 63.214 63.200 0.060 0.000 1.065 85 S HN 0.403 nan 8.310 nan 0.000 0.510 86 P HA 0.213 nan 4.420 nan 0.000 0.277 86 P C 0.657 177.746 177.300 -0.352 0.000 1.271 86 P CA -0.678 62.292 63.100 -0.216 0.000 0.795 86 P CB 0.633 32.315 31.700 -0.031 0.000 1.101 87 F N 0.254 119.700 119.950 -0.840 0.000 2.118 87 F HA -0.018 4.508 4.527 -0.002 0.000 0.293 87 F C 1.378 176.911 175.800 -0.445 0.000 1.102 87 F CA 1.096 58.583 58.000 -0.854 0.000 1.247 87 F CB -0.515 37.780 39.000 -1.175 0.000 1.017 87 F HN 0.214 nan 8.300 nan 0.000 0.475 88 H N 1.042 120.023 119.070 -0.149 0.000 2.562 88 H HA 0.092 4.636 4.556 -0.021 0.000 0.352 88 H C 1.000 176.228 175.328 -0.167 0.000 1.125 88 H CA -0.196 55.766 56.048 -0.143 0.000 1.379 88 H CB 1.003 30.875 29.762 0.182 0.000 1.464 88 H HN 0.215 nan 8.280 nan 0.000 0.563 89 E N 1.241 121.339 120.200 -0.170 0.000 2.152 89 E HA -0.062 4.278 4.350 -0.017 0.000 0.192 89 E C 0.193 176.744 176.600 -0.082 0.000 0.983 89 E CA 1.105 57.386 56.400 -0.200 0.000 0.818 89 E CB 0.142 29.619 29.700 -0.372 0.000 0.758 89 E HN 0.725 nan 8.360 nan 0.000 0.467 90 H N -3.133 115.963 119.070 0.044 0.000 2.917 90 H HA 0.623 5.168 4.556 -0.017 0.000 0.299 90 H C -1.466 173.760 175.328 -0.171 0.000 1.418 90 H CA -0.869 55.160 56.048 -0.031 0.000 1.138 90 H CB 0.514 30.257 29.762 -0.030 0.000 1.830 90 H HN -0.060 nan 8.280 nan 0.000 0.514 91 A N 0.849 123.606 122.820 -0.105 0.000 2.271 91 A HA 0.548 4.858 4.320 -0.017 0.000 0.317 91 A C -0.404 177.053 177.584 -0.212 0.000 1.245 91 A CA -0.324 51.367 52.037 -0.576 0.000 0.857 91 A CB 0.272 18.674 19.000 -0.997 0.000 1.175 91 A HN 0.803 nan 8.150 nan 0.000 0.512 92 E N 2.374 122.536 120.200 -0.064 0.000 2.199 92 E HA 0.576 4.916 4.350 -0.017 0.000 0.265 92 E C -1.766 174.845 176.600 0.018 0.000 0.882 92 E CA -0.651 55.673 56.400 -0.126 0.000 0.759 92 E CB 1.848 31.366 29.700 -0.304 0.000 1.148 92 E HN 0.267 nan 8.360 nan 0.000 0.412 93 V N 4.109 124.044 119.914 0.035 0.000 2.384 93 V HA 0.346 4.456 4.120 -0.017 0.000 0.287 93 V C -0.409 175.822 176.094 0.228 0.000 1.020 93 V CA -0.783 61.600 62.300 0.137 0.000 0.850 93 V CB 1.440 33.333 31.823 0.116 0.000 0.987 93 V HN 0.599 nan 8.190 nan 0.000 0.436 94 V N 6.616 126.680 119.914 0.251 0.000 2.448 94 V HA 0.727 4.837 4.120 -0.017 0.000 0.295 94 V C -0.587 175.746 176.094 0.398 0.000 1.025 94 V CA -0.496 61.957 62.300 0.255 0.000 0.859 94 V CB 1.262 33.178 31.823 0.154 0.000 0.988 94 V HN 0.831 nan 8.190 nan 0.000 0.431 95 F N 0.970 120.999 119.950 0.133 0.000 2.654 95 F HA 0.710 5.226 4.527 -0.018 0.000 0.308 95 F C -0.335 175.532 175.800 0.112 0.000 1.108 95 F CA -1.026 57.038 58.000 0.107 0.000 0.957 95 F CB 1.089 40.134 39.000 0.075 0.000 1.309 95 F HN 0.235 nan 8.300 nan 0.000 0.446 96 T N 2.342 116.992 114.554 0.161 0.000 2.794 96 T HA 0.656 4.996 4.350 -0.017 0.000 0.296 96 T C -0.004 174.770 174.700 0.123 0.000 0.949 96 T CA 0.123 62.253 62.100 0.050 0.000 1.101 96 T CB 0.727 69.637 68.868 0.071 0.000 0.905 96 T HN 0.916 nan 8.240 nan 0.000 0.516 97 A N 3.719 126.505 122.820 -0.056 0.000 2.337 97 A HA 0.663 4.973 4.320 -0.017 0.000 0.329 97 A C 0.690 178.231 177.584 -0.072 0.000 1.146 97 A CA -0.870 51.078 52.037 -0.150 0.000 0.800 97 A CB 0.373 18.934 19.000 -0.732 0.000 1.220 97 A HN 0.854 nan 8.150 nan 0.000 0.472 98 N N 0.796 119.577 118.700 0.135 0.000 2.741 98 N HA -0.186 4.544 4.740 -0.017 0.000 0.251 98 N C 0.315 175.854 175.510 0.048 0.000 1.112 98 N CA 1.222 54.322 53.050 0.083 0.000 0.750 98 N CB -0.759 37.685 38.487 -0.072 0.000 1.119 98 N HN 0.859 nan 8.380 nan 0.000 0.561 99 D N 0.883 121.326 120.400 0.071 0.000 2.218 99 D HA -0.022 4.608 4.640 -0.017 0.000 0.204 99 D C 0.936 177.260 176.300 0.041 0.000 0.976 99 D CA 1.679 55.705 54.000 0.043 0.000 0.853 99 D CB 0.038 40.870 40.800 0.054 0.000 0.939 99 D HN 0.521 nan 8.370 nan 0.000 0.481 100 S N -1.109 114.624 115.700 0.055 0.000 2.711 100 S HA 0.607 5.067 4.470 -0.017 0.000 0.247 100 S C 0.538 175.161 174.600 0.038 0.000 1.079 100 S CA -0.127 58.097 58.200 0.040 0.000 1.050 100 S CB 0.787 64.010 63.200 0.037 0.000 0.885 100 S HN 0.382 nan 8.310 nan 0.000 0.498 101 G N 1.935 110.761 108.800 0.042 0.000 2.459 101 G HA2 0.122 4.071 3.960 -0.017 0.000 0.685 101 G HA3 0.122 4.071 3.960 -0.017 0.000 0.685 101 G C -3.549 171.389 174.900 0.063 0.000 1.303 101 G CA -1.123 44.002 45.100 0.042 0.000 0.907 101 G HN 0.121 nan 8.290 nan 0.000 0.632 102 P HA 0.314 nan 4.420 nan 0.000 0.265 102 P C -0.311 177.049 177.300 0.100 0.000 1.193 102 P CA 0.226 63.392 63.100 0.109 0.000 0.765 102 P CB 0.652 32.414 31.700 0.104 0.000 0.823 103 R N 2.541 123.131 120.500 0.150 0.000 2.888 103 R HA 0.501 4.831 4.340 -0.017 0.000 0.264 103 R C 0.300 176.594 176.300 -0.010 0.000 1.045 103 R CA -1.073 54.997 56.100 -0.049 0.000 0.962 103 R CB 1.643 31.737 30.300 -0.343 0.000 1.210 103 R HN 0.464 nan 8.270 nan 0.000 0.479 104 R N 1.069 121.480 120.500 -0.147 0.000 2.312 104 R HA 0.359 4.688 4.340 -0.017 0.000 0.311 104 R C -0.829 175.314 176.300 -0.263 0.000 1.004 104 R CA -0.356 55.705 56.100 -0.064 0.000 0.902 104 R CB 0.923 31.205 30.300 -0.031 0.000 1.073 104 R HN 0.461 nan 8.270 nan 0.000 0.457 105 Y N 0.647 120.961 120.300 0.022 0.000 2.328 105 Y HA 0.231 4.770 4.550 -0.018 0.000 0.337 105 Y C 0.269 176.105 175.900 -0.106 0.000 0.966 105 Y CA -0.586 57.489 58.100 -0.042 0.000 1.136 105 Y CB 2.259 40.713 38.460 -0.010 0.000 1.170 105 Y HN 0.391 nan 8.280 nan 0.000 0.470 106 T N 5.392 119.942 114.554 -0.007 0.000 2.758 106 T HA 0.413 4.753 4.350 -0.017 0.000 0.285 106 T C -0.305 174.351 174.700 -0.073 0.000 0.981 106 T CA -0.517 61.551 62.100 -0.052 0.000 0.965 106 T CB 0.299 69.132 68.868 -0.058 0.000 0.927 106 T HN 0.257 nan 8.240 nan 0.000 0.448 107 I N 3.612 124.123 120.570 -0.098 0.000 2.291 107 I HA 0.434 4.594 4.170 -0.017 0.000 0.290 107 I C 0.594 176.658 176.117 -0.089 0.000 1.050 107 I CA -1.109 60.123 61.300 -0.114 0.000 1.245 107 I CB 0.001 37.928 38.000 -0.123 0.000 1.405 107 I HN 0.634 nan 8.210 nan 0.000 0.478 108 A N 5.817 128.598 122.820 -0.066 0.000 2.290 108 A HA 0.845 5.154 4.320 -0.017 0.000 0.310 108 A C 0.040 177.608 177.584 -0.027 0.000 1.202 108 A CA -0.449 51.558 52.037 -0.051 0.000 0.837 108 A CB 0.803 19.782 19.000 -0.035 0.000 1.139 108 A HN 0.780 nan 8.150 nan 0.000 0.509 109 A N 2.124 124.922 122.820 -0.037 0.000 2.343 109 A HA 0.668 4.978 4.320 -0.017 0.000 0.316 109 A C -0.989 176.599 177.584 0.005 0.000 1.104 109 A CA -0.461 51.573 52.037 -0.004 0.000 0.768 109 A CB 0.964 19.927 19.000 -0.061 0.000 1.213 109 A HN 1.498 nan 8.150 nan 0.000 0.456 110 L N 3.442 124.709 121.223 0.073 0.000 2.305 110 L HA 0.668 4.997 4.340 -0.017 0.000 0.284 110 L C -1.268 175.705 176.870 0.172 0.000 1.013 110 L CA -0.204 54.688 54.840 0.087 0.000 0.819 110 L CB 0.952 43.061 42.059 0.083 0.000 1.227 110 L HN 0.607 nan 8.230 nan 0.000 0.417 111 L N 4.574 125.916 121.223 0.198 0.000 2.307 111 L HA 0.688 5.018 4.340 -0.017 0.000 0.284 111 L C -0.115 177.126 176.870 0.618 0.000 1.023 111 L CA -0.368 54.712 54.840 0.401 0.000 0.810 111 L CB 1.684 43.929 42.059 0.310 0.000 1.231 111 L HN 0.644 nan 8.230 nan 0.000 0.423 112 S N 2.125 118.145 115.700 0.533 0.000 2.599 112 S HA 0.445 4.905 4.470 -0.017 0.000 0.287 112 S C -2.084 172.454 174.600 -0.104 0.000 1.105 112 S CA -1.041 57.317 58.200 0.264 0.000 0.899 112 S CB 2.399 65.689 63.200 0.151 0.000 1.100 112 S HN 0.350 nan 8.310 nan 0.000 0.482 113 P HA -0.046 nan 4.420 nan 0.000 0.218 113 P C 0.074 177.242 177.300 -0.220 0.000 1.148 113 P CA 1.383 63.939 63.100 -0.907 0.000 0.822 113 P CB 0.042 31.377 31.700 -0.608 0.000 0.784 114 Y N -2.134 118.118 120.300 -0.080 0.000 2.660 114 Y HA 0.414 4.952 4.550 -0.021 0.000 0.254 114 Y C 0.577 176.576 175.900 0.165 0.000 1.176 114 Y CA -0.220 57.905 58.100 0.042 0.000 1.195 114 Y CB 0.864 39.263 38.460 -0.102 0.000 1.190 114 Y HN -0.176 nan 8.280 nan 0.000 0.535 115 S N 0.194 116.094 115.700 0.334 0.000 2.542 115 S HA 0.547 5.007 4.470 -0.017 0.000 0.276 115 S C -1.721 173.007 174.600 0.214 0.000 1.148 115 S CA -0.533 57.807 58.200 0.235 0.000 0.886 115 S CB 0.649 63.914 63.200 0.109 0.000 1.109 115 S HN 0.226 nan 8.310 nan 0.000 0.458 116 Y N 0.819 121.112 120.300 -0.012 0.000 2.562 116 Y HA 0.845 5.390 4.550 -0.008 0.000 0.345 116 Y C -0.509 175.387 175.900 -0.008 0.000 1.045 116 Y CA -0.819 57.275 58.100 -0.009 0.000 1.028 116 Y CB 1.173 39.595 38.460 -0.063 0.000 1.297 116 Y HN 0.649 nan 8.280 nan 0.000 0.463 117 S N 1.134 116.922 115.700 0.147 0.000 2.568 117 S HA 0.794 5.254 4.470 -0.017 0.000 0.302 117 S C -0.928 173.799 174.600 0.211 0.000 1.082 117 S CA -0.509 57.740 58.200 0.083 0.000 1.009 117 S CB 1.916 65.138 63.200 0.037 0.000 1.069 117 S HN 1.047 nan 8.310 nan 0.000 0.500 118 T N 1.211 115.862 114.554 0.161 0.000 2.886 118 T HA 0.683 5.023 4.350 -0.017 0.000 0.292 118 T C -1.279 173.452 174.700 0.051 0.000 1.012 118 T CA -0.267 61.903 62.100 0.118 0.000 0.982 118 T CB 1.518 70.477 68.868 0.152 0.000 1.018 118 T HN 0.775 nan 8.240 nan 0.000 0.451 119 T N 3.120 117.683 114.554 0.015 0.000 2.881 119 T HA 0.730 5.070 4.350 -0.017 0.000 0.290 119 T C -0.718 173.960 174.700 -0.037 0.000 1.000 119 T CA -0.582 61.515 62.100 -0.006 0.000 0.978 119 T CB 1.474 70.340 68.868 -0.004 0.000 0.997 119 T HN 0.839 nan 8.240 nan 0.000 0.443 120 A N 2.718 125.510 122.820 -0.047 0.000 2.276 120 A HA 0.720 5.030 4.320 -0.017 0.000 0.316 120 A C -0.336 177.217 177.584 -0.052 0.000 1.229 120 A CA -0.576 51.417 52.037 -0.074 0.000 0.851 120 A CB 0.511 19.453 19.000 -0.097 0.000 1.165 120 A HN 0.683 nan 8.150 nan 0.000 0.513 121 V N 3.862 123.740 119.914 -0.060 0.000 2.347 121 V HA 0.385 4.495 4.120 -0.017 0.000 0.280 121 V C -0.327 175.701 176.094 -0.111 0.000 1.021 121 V CA -0.391 61.869 62.300 -0.066 0.000 0.847 121 V CB 1.173 32.964 31.823 -0.053 0.000 0.990 121 V HN 0.605 nan 8.190 nan 0.000 0.444 122 V N 4.777 124.606 119.914 -0.141 0.000 2.409 122 V HA 0.689 4.799 4.120 -0.017 0.000 0.291 122 V C 0.245 176.215 176.094 -0.206 0.000 1.020 122 V CA -0.316 61.817 62.300 -0.279 0.000 0.848 122 V CB 1.931 33.582 31.823 -0.286 0.000 0.990 122 V HN 1.005 nan 8.190 nan 0.000 0.430 123 T N 1.103 115.525 114.554 -0.221 0.000 2.916 123 T HA 0.567 4.906 4.350 -0.017 0.000 0.292 123 T C -0.644 173.986 174.700 -0.117 0.000 1.055 123 T CA -0.880 61.143 62.100 -0.130 0.000 1.009 123 T CB 1.807 70.624 68.868 -0.085 0.000 1.118 123 T HN 0.463 nan 8.240 nan 0.000 0.497 124 N N 1.769 120.429 118.700 -0.068 0.000 2.421 124 N HA 0.636 5.366 4.740 -0.017 0.000 0.285 124 N C -2.299 173.197 175.510 -0.024 0.000 1.027 124 N CA -0.802 52.224 53.050 -0.039 0.000 0.918 124 N CB 0.314 38.786 38.487 -0.026 0.000 1.152 124 N HN 0.656 nan 8.380 nan 0.000 0.485 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.102 63.100 0.004 0.000 0.800 125 P CB 0.000 31.707 31.700 0.012 0.000 0.726