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 5ttr_1_F DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGEPHGLT 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 0.000 174.980 174.990 -0.016 0.000 1.270 10 C CA 0.000 59.009 59.018 -0.014 0.000 1.963 10 C CB 0.000 27.720 27.740 -0.034 0.000 2.134 11 P HA -0.050 nan 4.420 nan 0.000 0.215 11 P C 0.011 177.257 177.300 -0.091 0.000 1.153 11 P CA 1.219 64.338 63.100 0.033 0.000 0.853 11 P CB 0.387 32.179 31.700 0.154 0.000 0.788 12 L N -0.520 120.512 121.223 -0.318 0.000 2.333 12 L HA 0.439 4.778 4.340 -0.002 0.000 0.280 12 L C -0.368 176.419 176.870 -0.139 0.000 1.004 12 L CA -0.493 54.163 54.840 -0.308 0.000 0.820 12 L CB 1.361 43.137 42.059 -0.472 0.000 1.247 12 L HN -0.157 nan 8.230 nan 0.000 0.416 13 M N 4.239 123.800 119.600 -0.066 0.000 2.327 13 M HA 0.509 4.987 4.480 -0.002 0.000 0.298 13 M C -1.190 175.090 176.300 -0.032 0.000 1.065 13 M CA -0.648 54.627 55.300 -0.043 0.000 0.916 13 M CB 2.648 35.230 32.600 -0.030 0.000 1.630 13 M HN 0.114 nan 8.290 nan 0.000 0.442 14 V N 2.575 122.471 119.914 -0.030 0.000 2.495 14 V HA 0.526 4.644 4.120 -0.002 0.000 0.298 14 V C -0.540 175.530 176.094 -0.041 0.000 1.031 14 V CA -0.701 61.581 62.300 -0.029 0.000 0.871 14 V CB 2.125 33.934 31.823 -0.024 0.000 0.988 14 V HN 0.752 nan 8.190 nan 0.000 0.432 15 K N 3.556 123.931 120.400 -0.042 0.000 2.292 15 K HA 0.780 5.099 4.320 -0.002 0.000 0.257 15 K C -1.675 174.886 176.600 -0.064 0.000 0.940 15 K CA -0.501 55.755 56.287 -0.052 0.000 0.811 15 K CB 2.051 34.528 32.500 -0.040 0.000 1.120 15 K HN 0.474 nan 8.250 nan 0.000 0.428 16 V N 5.964 125.822 119.914 -0.094 0.000 2.444 16 V HA 0.438 4.556 4.120 -0.002 0.000 0.294 16 V C -0.488 175.530 176.094 -0.128 0.000 1.022 16 V CA -0.853 61.372 62.300 -0.126 0.000 0.850 16 V CB 1.290 32.995 31.823 -0.197 0.000 0.992 16 V HN 0.671 nan 8.190 nan 0.000 0.426 17 L N 3.222 124.396 121.223 -0.083 0.000 2.354 17 L HA 0.659 4.998 4.340 -0.002 0.000 0.269 17 L C -0.644 176.219 176.870 -0.012 0.000 1.005 17 L CA -0.622 54.189 54.840 -0.048 0.000 0.819 17 L CB 2.336 44.391 42.059 -0.006 0.000 1.311 17 L HN 0.532 nan 8.230 nan 0.000 0.423 18 D N 1.137 121.551 120.400 0.023 0.000 2.280 18 D HA 0.368 5.007 4.640 -0.002 0.000 0.236 18 D C 0.302 176.712 176.300 0.184 0.000 1.082 18 D CA -0.256 53.824 54.000 0.132 0.000 0.834 18 D CB 2.318 43.201 40.800 0.138 0.000 1.100 18 D HN 0.643 nan 8.370 nan 0.000 0.486 19 A N 3.436 126.408 122.820 0.253 0.000 2.178 19 A HA 0.064 4.382 4.320 -0.002 0.000 0.211 19 A C 1.912 179.607 177.584 0.186 0.000 1.157 19 A CA 0.260 52.409 52.037 0.187 0.000 0.780 19 A CB 0.184 19.287 19.000 0.171 0.000 0.828 19 A HN 0.483 nan 8.150 nan 0.000 0.476 20 V N -0.229 119.851 119.914 0.277 0.000 2.379 20 V HA -0.076 4.043 4.120 -0.002 0.000 0.243 20 V C 2.423 178.619 176.094 0.170 0.000 1.035 20 V CA 1.499 63.936 62.300 0.228 0.000 1.035 20 V CB -0.502 31.515 31.823 0.322 0.000 0.673 20 V HN 0.438 nan 8.190 nan 0.000 0.457 21 R N -0.206 120.404 120.500 0.183 0.000 2.265 21 R HA 0.243 4.582 4.340 -0.002 0.000 0.194 21 R C 1.418 177.772 176.300 0.091 0.000 0.931 21 R CA 0.814 56.988 56.100 0.123 0.000 1.032 21 R CB 0.211 30.579 30.300 0.114 0.000 0.980 21 R HN 0.578 nan 8.270 nan 0.000 0.497 22 G N 2.150 111.005 108.800 0.092 0.000 2.291 22 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.271 22 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.271 22 G C -0.118 174.809 174.900 0.046 0.000 1.099 22 G CA 0.541 45.679 45.100 0.063 0.000 0.919 22 G HN 0.513 nan 8.290 nan 0.000 0.496 23 S N -2.131 113.598 115.700 0.048 0.000 2.636 23 S HA 0.823 5.291 4.470 -0.002 0.000 0.268 23 S C -3.339 171.265 174.600 0.008 0.000 1.159 23 S CA -1.102 57.112 58.200 0.025 0.000 0.815 23 S CB 2.089 65.304 63.200 0.026 0.000 1.130 23 S HN 0.121 nan 8.310 nan 0.000 0.471 24 P HA 0.343 nan 4.420 nan 0.000 0.266 24 P C -0.933 176.321 177.300 -0.078 0.000 1.195 24 P CA 0.114 63.184 63.100 -0.050 0.000 0.768 24 P CB 0.259 31.928 31.700 -0.051 0.000 0.838 25 A N 5.405 128.124 122.820 -0.169 0.000 2.343 25 A HA 0.363 4.682 4.320 -0.002 0.000 0.305 25 A C 0.620 178.074 177.584 -0.216 0.000 1.308 25 A CA -0.604 51.247 52.037 -0.309 0.000 0.949 25 A CB -0.769 17.783 19.000 -0.747 0.000 1.148 25 A HN 0.599 nan 8.150 nan 0.000 0.545 26 I N -0.248 120.284 120.570 -0.063 0.000 2.581 26 I HA 0.295 4.463 4.170 -0.002 0.000 0.288 26 I C 0.186 176.293 176.117 -0.015 0.000 1.047 26 I CA -0.142 61.131 61.300 -0.045 0.000 1.374 26 I CB 0.210 38.199 38.000 -0.018 0.000 1.423 26 I HN 0.818 nan 8.210 nan 0.000 0.549 27 N N 1.835 120.510 118.700 -0.042 0.000 2.708 27 N HA -0.135 4.603 4.740 -0.002 0.000 0.249 27 N C -0.750 174.739 175.510 -0.035 0.000 1.097 27 N CA 0.760 53.796 53.050 -0.024 0.000 0.710 27 N CB -0.956 37.536 38.487 0.009 0.000 1.032 27 N HN 0.522 nan 8.380 nan 0.000 0.551 28 V N 0.151 119.994 119.914 -0.118 0.000 2.546 28 V HA 0.610 4.729 4.120 -0.002 0.000 0.284 28 V C 0.908 176.917 176.094 -0.142 0.000 1.050 28 V CA -0.478 61.729 62.300 -0.156 0.000 0.981 28 V CB 1.557 33.205 31.823 -0.293 0.000 0.990 28 V HN 0.306 nan 8.190 nan 0.000 0.474 29 A N 4.893 127.623 122.820 -0.150 0.000 2.362 29 A HA 0.633 4.952 4.320 -0.002 0.000 0.276 29 A C -0.416 176.954 177.584 -0.356 0.000 1.153 29 A CA -0.253 51.643 52.037 -0.236 0.000 0.813 29 A CB 0.360 19.206 19.000 -0.257 0.000 1.081 29 A HN 0.683 nan 8.150 nan 0.000 0.507 30 V N 4.787 124.492 119.914 -0.348 0.000 2.540 30 V HA 0.390 4.508 4.120 -0.002 0.000 0.302 30 V C -0.790 175.153 176.094 -0.251 0.000 1.035 30 V CA -0.646 61.498 62.300 -0.261 0.000 0.873 30 V CB 1.552 33.312 31.823 -0.106 0.000 0.992 30 V HN 0.902 nan 8.190 nan 0.000 0.428 31 H N 3.137 122.248 119.070 0.068 0.000 2.589 31 H HA 0.586 5.141 4.556 -0.002 0.000 0.335 31 H C -0.740 174.728 175.328 0.233 0.000 1.019 31 H CA -0.560 55.558 56.048 0.117 0.000 1.213 31 H CB 1.999 31.876 29.762 0.192 0.000 1.472 31 H HN 0.402 nan 8.280 nan 0.000 0.508 32 V N 4.712 124.824 119.914 0.330 0.000 2.435 32 V HA 0.363 4.481 4.120 -0.002 0.000 0.290 32 V C -0.211 176.107 176.094 0.373 0.000 1.030 32 V CA -0.659 61.895 62.300 0.422 0.000 0.881 32 V CB 0.782 32.862 31.823 0.428 0.000 0.983 32 V HN 0.380 nan 8.190 nan 0.000 0.445 33 F N 2.633 122.704 119.950 0.203 0.000 2.541 33 F HA 0.739 5.264 4.527 -0.003 0.000 0.331 33 F C 0.334 176.314 175.800 0.300 0.000 1.057 33 F CA -1.101 57.039 58.000 0.232 0.000 0.975 33 F CB 1.710 40.741 39.000 0.052 0.000 1.246 33 F HN 0.308 nan 8.300 nan 0.000 0.484 34 R N 1.570 122.374 120.500 0.508 0.000 2.532 34 R HA 0.319 4.658 4.340 -0.002 0.000 0.297 34 R C -0.982 175.387 176.300 0.115 0.000 0.984 34 R CA -0.960 55.208 56.100 0.114 0.000 0.884 34 R CB 1.520 31.732 30.300 -0.148 0.000 1.182 34 R HN 0.680 nan 8.270 nan 0.000 0.442 35 K N 2.846 123.116 120.400 -0.216 0.000 2.447 35 K HA 0.187 4.505 4.320 -0.002 0.000 0.281 35 K C -0.741 175.630 176.600 -0.381 0.000 1.031 35 K CA 0.122 55.974 56.287 -0.725 0.000 1.019 35 K CB 0.840 32.769 32.500 -0.951 0.000 0.918 35 K HN 0.604 nan 8.250 nan 0.000 0.476 36 A N 3.979 126.618 122.820 -0.302 0.000 2.279 36 A HA 0.566 4.884 4.320 -0.002 0.000 0.303 36 A C 1.243 178.711 177.584 -0.193 0.000 1.108 36 A CA 0.011 51.937 52.037 -0.185 0.000 0.830 36 A CB 0.761 19.700 19.000 -0.103 0.000 1.106 36 A HN 1.009 nan 8.150 nan 0.000 0.493 37 A N 1.009 123.745 122.820 -0.140 0.000 1.865 37 A HA -0.272 4.046 4.320 -0.002 0.000 0.244 37 A C 0.966 178.473 177.584 -0.129 0.000 1.984 37 A CA 2.621 54.587 52.037 -0.120 0.000 0.785 37 A CB -1.192 17.758 19.000 -0.083 0.000 0.849 37 A HN 0.778 nan 8.150 nan 0.000 0.501 38 D N 0.184 120.515 120.400 -0.115 0.000 2.619 38 D HA 0.403 5.042 4.640 -0.002 0.000 0.224 38 D C -0.179 176.027 176.300 -0.157 0.000 1.133 38 D CA 0.443 54.374 54.000 -0.114 0.000 1.017 38 D CB -0.195 40.557 40.800 -0.079 0.000 1.077 38 D HN 0.319 nan 8.370 nan 0.000 0.503 39 D N -0.301 119.970 120.400 -0.215 0.000 3.041 39 D HA -0.203 4.436 4.640 -0.002 0.000 0.214 39 D C 0.145 176.218 176.300 -0.378 0.000 1.153 39 D CA 1.485 55.310 54.000 -0.293 0.000 0.972 39 D CB -1.414 39.270 40.800 -0.193 0.000 1.126 39 D HN 0.445 nan 8.370 nan 0.000 0.400 40 T N -2.869 111.506 114.554 -0.299 0.000 2.918 40 T HA 0.471 4.820 4.350 -0.002 0.000 0.283 40 T C 0.170 174.678 174.700 -0.320 0.000 1.001 40 T CA -0.762 61.194 62.100 -0.241 0.000 1.041 40 T CB 1.115 69.954 68.868 -0.048 0.000 1.028 40 T HN 0.128 nan 8.240 nan 0.000 0.511 41 W N 1.446 122.790 121.300 0.073 0.000 2.342 41 W HA 0.443 5.103 4.660 -0.001 0.000 0.310 41 W C 0.088 176.747 176.519 0.233 0.000 1.128 41 W CA -0.625 56.827 57.345 0.180 0.000 1.322 41 W CB 0.478 30.110 29.460 0.286 0.000 1.251 41 W HN 0.652 nan 8.180 nan 0.000 0.439 42 E N 4.750 125.181 120.200 0.384 0.000 2.191 42 E HA 0.272 4.621 4.350 -0.002 0.000 0.278 42 E C -2.290 174.366 176.600 0.093 0.000 0.972 42 E CA -2.150 54.370 56.400 0.199 0.000 0.804 42 E CB 0.804 30.562 29.700 0.097 0.000 1.110 42 E HN 0.021 nan 8.360 nan 0.000 0.394 43 P HA -0.133 nan 4.420 nan 0.000 0.255 43 P C -0.882 176.381 177.300 -0.063 0.000 1.161 43 P CA 0.672 63.553 63.100 -0.365 0.000 0.768 43 P CB 0.154 31.697 31.700 -0.262 0.000 0.746 44 F N 4.552 124.412 119.950 -0.150 0.000 2.577 44 F HA 0.568 5.093 4.527 -0.002 0.000 0.276 44 F C 0.241 176.044 175.800 0.005 0.000 1.032 44 F CA 0.440 58.448 58.000 0.014 0.000 1.297 44 F CB 0.444 39.557 39.000 0.189 0.000 1.061 44 F HN 0.314 nan 8.300 nan 0.000 0.680 45 A N -0.352 122.423 122.820 -0.076 0.000 2.599 45 A HA 0.745 5.063 4.320 -0.002 0.000 0.290 45 A C -1.153 176.433 177.584 0.005 0.000 1.101 45 A CA -0.389 51.550 52.037 -0.163 0.000 0.674 45 A CB 1.092 19.958 19.000 -0.223 0.000 1.277 45 A HN 0.049 nan 8.150 nan 0.000 0.419 46 S N -1.417 114.297 115.700 0.022 0.000 2.543 46 S HA 0.802 5.270 4.470 -0.002 0.000 0.273 46 S C -0.199 174.446 174.600 0.076 0.000 1.152 46 S CA 0.091 58.385 58.200 0.157 0.000 0.910 46 S CB 1.880 65.189 63.200 0.181 0.000 1.105 46 S HN 1.992 nan 8.310 nan 0.000 0.465 47 G N 1.445 110.278 108.800 0.056 0.000 2.721 47 G HA2 0.746 4.704 3.960 -0.002 0.000 0.296 47 G HA3 0.746 4.704 3.960 -0.002 0.000 0.296 47 G C -2.093 172.806 174.900 -0.001 0.000 1.383 47 G CA -0.575 44.545 45.100 0.034 0.000 0.788 47 G HN 0.472 nan 8.290 nan 0.000 0.500 48 K N 0.551 120.969 120.400 0.030 0.000 2.482 48 K HA 0.621 4.939 4.320 -0.002 0.000 0.251 48 K C 0.094 176.683 176.600 -0.018 0.000 0.936 48 K CA -0.495 55.788 56.287 -0.007 0.000 0.791 48 K CB 1.434 33.946 32.500 0.020 0.000 1.213 48 K HN 0.841 nan 8.250 nan 0.000 0.428 49 T N 0.131 114.635 114.554 -0.083 0.000 2.919 49 T HA 0.351 4.700 4.350 -0.002 0.000 0.302 49 T C 0.743 175.342 174.700 -0.168 0.000 1.031 49 T CA -0.336 61.688 62.100 -0.127 0.000 1.127 49 T CB 0.915 69.695 68.868 -0.147 0.000 0.952 49 T HN 0.539 nan 8.240 nan 0.000 0.540 50 S N 1.638 117.181 115.700 -0.262 0.000 2.481 50 S HA 0.196 4.665 4.470 -0.002 0.000 0.267 50 S C 1.246 175.743 174.600 -0.173 0.000 1.174 50 S CA -0.117 57.904 58.200 -0.298 0.000 1.027 50 S CB 0.280 63.161 63.200 -0.532 0.000 1.117 50 S HN 0.943 nan 8.310 nan 0.000 0.495 51 E N -0.039 120.076 120.200 -0.142 0.000 2.511 51 E HA 0.049 4.397 4.350 -0.002 0.000 0.196 51 E C 0.996 177.551 176.600 -0.076 0.000 1.066 51 E CA 0.887 57.234 56.400 -0.088 0.000 0.871 51 E CB -0.281 29.377 29.700 -0.070 0.000 0.863 51 E HN 0.519 nan 8.360 nan 0.000 0.520 52 S N -0.826 114.816 115.700 -0.096 0.000 2.526 52 S HA 0.380 4.849 4.470 -0.002 0.000 0.220 52 S C 1.558 176.110 174.600 -0.080 0.000 1.017 52 S CA -0.220 57.933 58.200 -0.078 0.000 0.930 52 S CB 0.880 64.033 63.200 -0.078 0.000 0.856 52 S HN 0.535 nan 8.310 nan 0.000 0.497 53 G N 1.339 110.077 108.800 -0.103 0.000 2.157 53 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.239 53 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.239 53 G C -0.236 174.599 174.900 -0.109 0.000 0.982 53 G CA 0.143 45.175 45.100 -0.112 0.000 0.650 53 G HN 0.448 nan 8.290 nan 0.000 0.527 54 E N 0.852 120.988 120.200 -0.106 0.000 2.183 54 E HA 0.593 4.941 4.350 -0.002 0.000 0.271 54 E C -2.753 173.794 176.600 -0.088 0.000 0.919 54 E CA -2.695 53.656 56.400 -0.082 0.000 0.781 54 E CB 1.750 31.415 29.700 -0.059 0.000 1.140 54 E HN 0.065 nan 8.360 nan 0.000 0.402 55 P HA 0.143 nan 4.420 nan 0.000 0.273 55 P C -0.804 176.591 177.300 0.158 0.000 1.319 55 P CA 0.030 63.165 63.100 0.059 0.000 0.885 55 P CB -0.515 31.205 31.700 0.035 0.000 1.015 56 H N 1.272 120.315 119.070 -0.045 0.000 2.964 56 H HA 0.310 4.864 4.556 -0.002 0.000 0.328 56 H C 0.991 176.292 175.328 -0.045 0.000 1.030 56 H CA -0.796 55.227 56.048 -0.041 0.000 1.445 56 H CB -0.133 29.608 29.762 -0.035 0.000 1.449 56 H HN 0.692 nan 8.280 nan 0.000 0.581 57 G N 3.498 112.315 108.800 0.028 0.000 2.370 57 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.295 57 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.295 57 G C 0.466 175.322 174.900 -0.072 0.000 1.045 57 G CA 0.257 45.327 45.100 -0.049 0.000 1.199 57 G HN 0.710 nan 8.290 nan 0.000 0.513 58 L N -0.371 120.814 121.223 -0.064 0.000 2.023 58 L HA 0.121 4.460 4.340 -0.002 0.000 0.205 58 L C 1.906 178.690 176.870 -0.143 0.000 1.073 58 L CA 2.222 57.011 54.840 -0.084 0.000 0.745 58 L CB -0.235 41.791 42.059 -0.055 0.000 0.900 58 L HN 0.753 nan 8.230 nan 0.000 0.435 59 T N -4.233 110.245 114.554 -0.127 0.000 2.812 59 T HA 0.486 4.835 4.350 -0.002 0.000 0.294 59 T C -0.489 174.192 174.700 -0.031 0.000 1.159 59 T CA -0.681 61.362 62.100 -0.096 0.000 1.008 59 T CB 1.930 70.846 68.868 0.079 0.000 1.289 59 T HN 0.092 nan 8.240 nan 0.000 0.514 60 T N -2.009 112.572 114.554 0.044 0.000 2.908 60 T HA 0.514 4.863 4.350 -0.002 0.000 0.290 60 T C 0.772 175.564 174.700 0.153 0.000 1.034 60 T CA -0.862 61.277 62.100 0.065 0.000 1.010 60 T CB 2.074 70.963 68.868 0.035 0.000 1.068 60 T HN 0.744 nan 8.240 nan 0.000 0.481 61 E N 0.370 120.649 120.200 0.131 0.000 2.393 61 E HA -0.185 4.163 4.350 -0.002 0.000 0.201 61 E C 1.578 178.282 176.600 0.173 0.000 1.025 61 E CA 1.144 57.649 56.400 0.174 0.000 0.856 61 E CB 0.179 29.951 29.700 0.119 0.000 0.771 61 E HN 0.691 nan 8.360 nan 0.000 0.526 62 E N -0.168 120.117 120.200 0.143 0.000 2.250 62 E HA -0.088 4.261 4.350 -0.002 0.000 0.192 62 E C 1.386 178.080 176.600 0.157 0.000 0.986 62 E CA 0.496 56.970 56.400 0.123 0.000 0.849 62 E CB 0.004 29.755 29.700 0.084 0.000 0.797 62 E HN 0.379 nan 8.360 nan 0.000 0.482 63 E N 0.164 120.492 120.200 0.212 0.000 2.276 63 E HA 0.034 4.383 4.350 -0.002 0.000 0.193 63 E C -0.043 176.855 176.600 0.497 0.000 0.983 63 E CA -0.220 56.356 56.400 0.295 0.000 0.861 63 E CB 0.103 29.940 29.700 0.229 0.000 0.817 63 E HN 0.042 nan 8.360 nan 0.000 0.485 64 F N 3.626 123.743 119.950 0.278 0.000 2.600 64 F HA 0.049 4.575 4.527 -0.002 0.000 0.345 64 F C 0.289 176.182 175.800 0.156 0.000 1.271 64 F CA -0.932 57.198 58.000 0.217 0.000 1.138 64 F CB -0.237 38.850 39.000 0.145 0.000 1.449 64 F HN -0.313 nan 8.300 nan 0.000 0.645 65 V N 1.517 121.403 119.914 -0.047 0.000 3.369 65 V HA 0.431 4.550 4.120 -0.002 0.000 0.309 65 V C 0.546 176.533 176.094 -0.179 0.000 1.069 65 V CA -1.137 61.120 62.300 -0.073 0.000 1.042 65 V CB 0.860 32.685 31.823 0.004 0.000 1.192 65 V HN 0.414 nan 8.190 nan 0.000 0.447 66 E N 0.518 120.644 120.200 -0.124 0.000 2.413 66 E HA 0.502 4.850 4.350 -0.002 0.000 0.263 66 E C 0.090 176.561 176.600 -0.215 0.000 1.015 66 E CA 1.226 57.550 56.400 -0.127 0.000 0.916 66 E CB 0.847 30.505 29.700 -0.071 0.000 0.947 66 E HN 1.218 nan 8.360 nan 0.000 0.440 67 G N 2.364 110.990 108.800 -0.290 0.000 2.316 67 G HA2 0.239 4.198 3.960 -0.002 0.000 0.296 67 G HA3 0.239 4.198 3.960 -0.002 0.000 0.296 67 G C -1.597 172.982 174.900 -0.535 0.000 1.399 67 G CA -0.906 43.899 45.100 -0.492 0.000 0.833 67 G HN 0.363 nan 8.290 nan 0.000 0.565 68 I N 1.018 121.280 120.570 -0.513 0.000 2.304 68 I HA 0.471 4.639 4.170 -0.002 0.000 0.291 68 I C -0.722 175.107 176.117 -0.480 0.000 1.018 68 I CA -0.482 60.611 61.300 -0.344 0.000 1.260 68 I CB 0.634 38.536 38.000 -0.164 0.000 1.390 68 I HN 0.366 nan 8.210 nan 0.000 0.475 69 Y N 5.164 125.226 120.300 -0.396 0.000 2.420 69 Y HA 0.536 5.085 4.550 -0.002 0.000 0.334 69 Y C 0.275 175.978 175.900 -0.330 0.000 1.094 69 Y CA -0.801 57.040 58.100 -0.431 0.000 1.126 69 Y CB 1.483 39.403 38.460 -0.900 0.000 1.217 69 Y HN 0.371 nan 8.280 nan 0.000 0.462 70 K N 2.048 122.427 120.400 -0.035 0.000 2.450 70 K HA 0.660 4.978 4.320 -0.002 0.000 0.257 70 K C -2.052 174.552 176.600 0.007 0.000 0.953 70 K CA -0.487 55.650 56.287 -0.250 0.000 0.844 70 K CB 0.926 32.834 32.500 -0.987 0.000 1.103 70 K HN 0.492 nan 8.250 nan 0.000 0.429 71 V N 4.078 124.047 119.914 0.090 0.000 2.347 71 V HA 0.309 4.427 4.120 -0.002 0.000 0.280 71 V C -0.400 175.707 176.094 0.022 0.000 1.021 71 V CA -0.648 61.737 62.300 0.143 0.000 0.847 71 V CB 1.165 33.118 31.823 0.218 0.000 0.990 71 V HN 0.812 nan 8.190 nan 0.000 0.444 72 E N 4.451 124.660 120.200 0.014 0.000 2.145 72 E HA 0.565 4.914 4.350 -0.002 0.000 0.270 72 E C -1.139 175.409 176.600 -0.087 0.000 0.906 72 E CA -0.594 55.747 56.400 -0.099 0.000 0.761 72 E CB 1.545 31.140 29.700 -0.175 0.000 1.116 72 E HN 0.628 nan 8.360 nan 0.000 0.408 73 I N 3.173 123.678 120.570 -0.108 0.000 2.336 73 I HA 0.140 4.308 4.170 -0.002 0.000 0.292 73 I C -0.198 175.865 176.117 -0.090 0.000 0.991 73 I CA -0.592 60.633 61.300 -0.125 0.000 1.227 73 I CB 1.247 39.163 38.000 -0.141 0.000 1.366 73 I HN 0.421 nan 8.210 nan 0.000 0.466 74 D N 4.794 125.132 120.400 -0.103 0.000 2.494 74 D HA 0.133 4.772 4.640 -0.002 0.000 0.217 74 D C 0.955 177.247 176.300 -0.014 0.000 1.153 74 D CA 0.029 54.011 54.000 -0.030 0.000 0.954 74 D CB 0.909 41.695 40.800 -0.023 0.000 1.034 74 D HN 0.466 nan 8.370 nan 0.000 0.518 75 T N 2.256 116.825 114.554 0.025 0.000 2.701 75 T HA -0.164 4.185 4.350 -0.002 0.000 0.263 75 T C 1.701 176.520 174.700 0.198 0.000 1.040 75 T CA 1.307 63.462 62.100 0.092 0.000 1.147 75 T CB 0.040 68.968 68.868 0.099 0.000 0.865 75 T HN 0.371 nan 8.240 nan 0.000 0.426 76 K N 0.853 121.365 120.400 0.187 0.000 2.044 76 K HA -0.106 4.212 4.320 -0.002 0.000 0.210 76 K C 2.436 179.127 176.600 0.152 0.000 1.049 76 K CA 1.855 58.253 56.287 0.185 0.000 0.927 76 K CB -0.325 32.242 32.500 0.112 0.000 0.713 76 K HN 0.127 nan 8.250 nan 0.000 0.443 77 S N -0.539 115.222 115.700 0.101 0.000 2.383 77 S HA -0.138 4.330 4.470 -0.002 0.000 0.227 77 S C 1.588 176.217 174.600 0.049 0.000 1.026 77 S CA 1.114 59.355 58.200 0.067 0.000 0.981 77 S CB -0.482 62.748 63.200 0.049 0.000 0.818 77 S HN 0.473 nan 8.310 nan 0.000 0.472 78 Y N 0.612 120.830 120.300 -0.136 0.000 2.200 78 Y HA -0.138 4.411 4.550 -0.002 0.000 0.290 78 Y C 1.724 177.454 175.900 -0.284 0.000 1.137 78 Y CA 1.177 59.109 58.100 -0.281 0.000 1.163 78 Y CB -0.420 37.769 38.460 -0.451 0.000 0.988 78 Y HN 0.284 nan 8.280 nan 0.000 0.518 79 W N 0.694 121.980 121.300 -0.024 0.000 2.409 79 W HA -0.047 4.611 4.660 -0.003 0.000 0.299 79 W C 2.448 178.917 176.519 -0.083 0.000 1.203 79 W CA 1.020 58.314 57.345 -0.085 0.000 1.298 79 W CB -0.217 29.265 29.460 0.037 0.000 1.127 79 W HN -0.191 nan 8.180 nan 0.000 0.528 80 K N 0.246 120.741 120.400 0.158 0.000 2.063 80 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 80 K C 2.105 178.719 176.600 0.024 0.000 1.048 80 K CA 1.496 57.836 56.287 0.088 0.000 0.928 80 K CB -0.516 32.027 32.500 0.073 0.000 0.713 80 K HN 0.107 nan 8.250 nan 0.000 0.442 81 A N 0.345 123.144 122.820 -0.035 0.000 2.216 81 A HA -0.073 4.246 4.320 -0.002 0.000 0.214 81 A C 1.570 179.103 177.584 -0.085 0.000 1.160 81 A CA 1.068 53.066 52.037 -0.065 0.000 0.725 81 A CB -0.056 18.885 19.000 -0.097 0.000 0.784 81 A HN 0.120 nan 8.150 nan 0.000 0.472 82 L N -1.926 119.245 121.223 -0.086 0.000 2.640 82 L HA 0.340 4.679 4.340 -0.002 0.000 0.230 82 L C 1.578 178.461 176.870 0.021 0.000 1.123 82 L CA 1.095 55.900 54.840 -0.057 0.000 0.900 82 L CB 0.249 42.248 42.059 -0.101 0.000 1.146 82 L HN 0.524 nan 8.230 nan 0.000 0.484 83 G N -0.117 108.704 108.800 0.035 0.000 2.157 83 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.239 83 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.239 83 G C 0.278 175.219 174.900 0.069 0.000 0.982 83 G CA 0.081 45.208 45.100 0.045 0.000 0.650 83 G HN 0.246 nan 8.290 nan 0.000 0.527 84 I N 1.092 121.731 120.570 0.114 0.000 2.460 84 I HA 0.526 4.694 4.170 -0.002 0.000 0.298 84 I C 0.295 176.482 176.117 0.117 0.000 0.989 84 I CA -0.724 60.645 61.300 0.116 0.000 1.173 84 I CB 2.102 40.188 38.000 0.143 0.000 1.338 84 I HN 0.013 nan 8.210 nan 0.000 0.456 85 S N 6.765 122.507 115.700 0.070 0.000 2.420 85 S HA 0.422 4.890 4.470 -0.002 0.000 0.313 85 S C -2.140 172.457 174.600 -0.005 0.000 1.079 85 S CA -1.060 57.171 58.200 0.051 0.000 1.104 85 S CB 0.664 63.891 63.200 0.045 0.000 0.969 85 S HN 0.420 nan 8.310 nan 0.000 0.471 86 P HA 0.317 nan 4.420 nan 0.000 0.283 86 P C 0.457 177.575 177.300 -0.303 0.000 1.271 86 P CA -0.686 62.294 63.100 -0.200 0.000 0.841 86 P CB 0.847 32.551 31.700 0.006 0.000 1.122 87 F N 0.938 120.413 119.950 -0.791 0.000 2.128 87 F HA -0.015 4.511 4.527 -0.002 0.000 0.295 87 F C 0.997 176.500 175.800 -0.495 0.000 1.100 87 F CA 1.097 58.622 58.000 -0.791 0.000 1.260 87 F CB -0.727 37.568 39.000 -1.174 0.000 1.009 87 F HN 0.335 nan 8.300 nan 0.000 0.476 88 H N 0.273 119.255 119.070 -0.148 0.000 2.525 88 H HA 0.177 4.732 4.556 -0.002 0.000 0.339 88 H C 1.136 176.374 175.328 -0.151 0.000 1.109 88 H CA -0.264 55.680 56.048 -0.172 0.000 1.352 88 H CB 0.625 30.378 29.762 -0.015 0.000 1.461 88 H HN 0.048 nan 8.280 nan 0.000 0.533 89 E N 1.835 121.967 120.200 -0.114 0.000 2.152 89 E HA -0.060 4.289 4.350 -0.002 0.000 0.192 89 E C 0.515 177.113 176.600 -0.002 0.000 0.983 89 E CA 1.044 57.394 56.400 -0.084 0.000 0.818 89 E CB 0.090 29.702 29.700 -0.145 0.000 0.758 89 E HN 0.808 nan 8.360 nan 0.000 0.467 90 H N -3.030 116.043 119.070 0.004 0.000 2.876 90 H HA 0.638 5.193 4.556 -0.002 0.000 0.284 90 H C -1.425 173.774 175.328 -0.215 0.000 1.445 90 H CA -0.769 55.233 56.048 -0.077 0.000 1.141 90 H CB 0.722 30.433 29.762 -0.086 0.000 1.816 90 H HN -0.062 nan 8.280 nan 0.000 0.511 91 A N 0.928 123.698 122.820 -0.084 0.000 2.355 91 A HA 0.602 4.920 4.320 -0.002 0.000 0.317 91 A C -0.837 176.721 177.584 -0.044 0.000 1.094 91 A CA -0.455 51.331 52.037 -0.419 0.000 0.764 91 A CB 1.562 20.024 19.000 -0.896 0.000 1.230 91 A HN 0.729 nan 8.150 nan 0.000 0.448 92 E N 0.281 120.511 120.200 0.050 0.000 2.314 92 E HA 0.629 4.978 4.350 -0.002 0.000 0.272 92 E C -1.477 175.172 176.600 0.081 0.000 0.884 92 E CA -0.829 55.581 56.400 0.016 0.000 0.753 92 E CB 1.771 31.448 29.700 -0.040 0.000 1.213 92 E HN 0.352 nan 8.360 nan 0.000 0.432 93 V N 2.069 122.037 119.914 0.090 0.000 2.378 93 V HA 0.567 4.685 4.120 -0.002 0.000 0.288 93 V C -0.297 175.936 176.094 0.232 0.000 1.016 93 V CA -0.954 61.451 62.300 0.175 0.000 0.840 93 V CB 1.066 33.009 31.823 0.199 0.000 0.994 93 V HN 0.706 nan 8.190 nan 0.000 0.431 94 V N 3.314 123.361 119.914 0.222 0.000 2.459 94 V HA 0.899 5.018 4.120 -0.002 0.000 0.295 94 V C -0.619 175.682 176.094 0.345 0.000 1.029 94 V CA -0.613 61.810 62.300 0.205 0.000 0.874 94 V CB 1.038 32.944 31.823 0.139 0.000 0.985 94 V HN 0.812 nan 8.190 nan 0.000 0.438 95 F N 0.414 120.435 119.950 0.117 0.000 2.662 95 F HA 0.823 5.349 4.527 -0.002 0.000 0.312 95 F C -0.294 175.556 175.800 0.084 0.000 1.113 95 F CA -1.004 57.052 58.000 0.094 0.000 0.951 95 F CB 1.320 40.367 39.000 0.078 0.000 1.344 95 F HN 0.313 nan 8.300 nan 0.000 0.462 96 T N 2.201 116.879 114.554 0.207 0.000 2.729 96 T HA 0.670 5.018 4.350 -0.002 0.000 0.296 96 T C -0.083 174.700 174.700 0.139 0.000 0.928 96 T CA -0.057 62.087 62.100 0.072 0.000 1.045 96 T CB 0.533 69.453 68.868 0.088 0.000 0.902 96 T HN 0.888 nan 8.240 nan 0.000 0.500 97 A N 3.689 126.528 122.820 0.032 0.000 2.320 97 A HA 0.654 4.973 4.320 -0.002 0.000 0.334 97 A C 0.845 178.450 177.584 0.035 0.000 1.147 97 A CA -0.780 51.258 52.037 0.002 0.000 0.820 97 A CB 0.316 19.184 19.000 -0.220 0.000 1.218 97 A HN 0.763 nan 8.150 nan 0.000 0.482 98 N N 0.183 119.012 118.700 0.216 0.000 2.661 98 N HA -0.251 4.488 4.740 -0.002 0.000 0.249 98 N C 0.626 176.203 175.510 0.111 0.000 1.142 98 N CA 1.548 54.719 53.050 0.201 0.000 0.727 98 N CB -0.853 37.674 38.487 0.067 0.000 1.099 98 N HN 0.957 nan 8.380 nan 0.000 0.558 99 D N -0.223 120.241 120.400 0.106 0.000 2.126 99 D HA -0.082 4.557 4.640 -0.002 0.000 0.190 99 D C 0.819 177.154 176.300 0.058 0.000 1.001 99 D CA 2.047 56.085 54.000 0.063 0.000 0.841 99 D CB -0.061 40.792 40.800 0.089 0.000 0.949 99 D HN 0.336 nan 8.370 nan 0.000 0.446 100 S N -0.654 115.091 115.700 0.075 0.000 2.622 100 S HA 0.548 5.017 4.470 -0.002 0.000 0.236 100 S C 0.356 174.989 174.600 0.054 0.000 0.956 100 S CA 0.019 58.253 58.200 0.056 0.000 0.971 100 S CB 0.513 63.744 63.200 0.052 0.000 0.782 100 S HN 0.664 nan 8.310 nan 0.000 0.468 101 G N 2.593 111.432 108.800 0.065 0.000 2.459 101 G HA2 0.009 3.968 3.960 -0.002 0.000 0.685 101 G HA3 0.009 3.968 3.960 -0.002 0.000 0.685 101 G C -3.501 171.456 174.900 0.095 0.000 1.303 101 G CA -1.346 43.792 45.100 0.063 0.000 0.907 101 G HN -0.013 nan 8.290 nan 0.000 0.632 102 P HA 0.282 nan 4.420 nan 0.000 0.263 102 P C -0.478 176.883 177.300 0.102 0.000 1.195 102 P CA 0.366 63.541 63.100 0.126 0.000 0.762 102 P CB 0.648 32.407 31.700 0.098 0.000 0.799 103 R N 2.894 123.481 120.500 0.146 0.000 2.817 103 R HA 0.508 4.847 4.340 -0.002 0.000 0.268 103 R C 0.147 176.440 176.300 -0.013 0.000 1.027 103 R CA -1.051 55.025 56.100 -0.039 0.000 0.928 103 R CB 1.651 31.807 30.300 -0.239 0.000 1.228 103 R HN 0.480 nan 8.270 nan 0.000 0.469 104 R N 1.126 121.533 120.500 -0.154 0.000 2.343 104 R HA 0.407 4.745 4.340 -0.002 0.000 0.320 104 R C -0.897 175.298 176.300 -0.176 0.000 0.956 104 R CA -0.549 55.539 56.100 -0.019 0.000 0.836 104 R CB 1.180 31.479 30.300 -0.003 0.000 1.151 104 R HN 0.426 nan 8.270 nan 0.000 0.450 105 Y N 0.544 120.863 120.300 0.031 0.000 2.342 105 Y HA 0.302 4.851 4.550 -0.002 0.000 0.334 105 Y C 0.564 176.416 175.900 -0.080 0.000 1.067 105 Y CA -0.465 57.614 58.100 -0.034 0.000 1.128 105 Y CB 2.145 40.581 38.460 -0.039 0.000 1.200 105 Y HN 0.347 nan 8.280 nan 0.000 0.464 106 T N 5.162 119.737 114.554 0.036 0.000 2.809 106 T HA 0.395 4.744 4.350 -0.002 0.000 0.284 106 T C -1.219 173.464 174.700 -0.029 0.000 0.992 106 T CA -0.435 61.661 62.100 -0.007 0.000 0.957 106 T CB 0.757 69.612 68.868 -0.022 0.000 0.942 106 T HN 0.410 nan 8.240 nan 0.000 0.439 107 I N 3.538 124.086 120.570 -0.038 0.000 2.378 107 I HA 0.797 4.966 4.170 -0.002 0.000 0.291 107 I C -0.699 175.403 176.117 -0.025 0.000 0.992 107 I CA -2.049 59.222 61.300 -0.048 0.000 1.154 107 I CB 0.404 38.347 38.000 -0.095 0.000 1.315 107 I HN 0.682 nan 8.210 nan 0.000 0.448 108 A N 6.980 129.791 122.820 -0.014 0.000 2.271 108 A HA 0.910 5.229 4.320 -0.002 0.000 0.317 108 A C -0.492 177.100 177.584 0.012 0.000 1.245 108 A CA -0.348 51.684 52.037 -0.007 0.000 0.857 108 A CB 0.658 19.656 19.000 -0.003 0.000 1.175 108 A HN 1.155 nan 8.150 nan 0.000 0.512 109 A N 2.741 125.565 122.820 0.008 0.000 2.330 109 A HA 0.706 5.025 4.320 -0.002 0.000 0.327 109 A C -0.785 176.827 177.584 0.047 0.000 1.155 109 A CA -0.448 51.612 52.037 0.040 0.000 0.803 109 A CB 0.911 19.911 19.000 0.001 0.000 1.208 109 A HN 1.012 nan 8.150 nan 0.000 0.477 110 L N 4.233 125.517 121.223 0.102 0.000 2.316 110 L HA 0.491 4.830 4.340 -0.002 0.000 0.280 110 L C -1.364 175.616 176.870 0.183 0.000 1.006 110 L CA -0.494 54.411 54.840 0.108 0.000 0.836 110 L CB 0.867 42.986 42.059 0.100 0.000 1.221 110 L HN 0.679 nan 8.230 nan 0.000 0.418 111 L N 3.722 125.084 121.223 0.231 0.000 2.325 111 L HA 0.552 4.891 4.340 -0.002 0.000 0.279 111 L C -0.209 176.992 176.870 0.552 0.000 1.054 111 L CA -0.325 54.769 54.840 0.424 0.000 0.804 111 L CB 1.902 44.196 42.059 0.392 0.000 1.200 111 L HN 0.605 nan 8.230 nan 0.000 0.436 112 S N 1.990 117.955 115.700 0.441 0.000 2.540 112 S HA 0.342 4.811 4.470 -0.002 0.000 0.275 112 S C -2.057 172.433 174.600 -0.184 0.000 1.123 112 S CA -0.911 57.364 58.200 0.124 0.000 0.907 112 S CB 2.292 65.546 63.200 0.090 0.000 1.081 112 S HN 0.355 nan 8.310 nan 0.000 0.476 113 P HA -0.179 nan 4.420 nan 0.000 0.220 113 P C 0.235 177.412 177.300 -0.205 0.000 1.155 113 P CA 1.772 64.416 63.100 -0.760 0.000 0.880 113 P CB -0.005 31.421 31.700 -0.457 0.000 0.790 114 Y N -1.892 118.321 120.300 -0.146 0.000 2.531 114 Y HA 0.276 4.824 4.550 -0.002 0.000 0.249 114 Y C 0.548 176.530 175.900 0.138 0.000 1.168 114 Y CA -0.005 58.062 58.100 -0.056 0.000 1.226 114 Y CB 0.419 38.768 38.460 -0.184 0.000 1.177 114 Y HN -0.142 nan 8.280 nan 0.000 0.527 115 S N -0.591 115.327 115.700 0.365 0.000 2.607 115 S HA 0.696 5.165 4.470 -0.002 0.000 0.273 115 S C -1.622 173.195 174.600 0.363 0.000 1.148 115 S CA -0.860 57.541 58.200 0.335 0.000 0.833 115 S CB 2.112 65.407 63.200 0.157 0.000 1.130 115 S HN 0.180 nan 8.310 nan 0.000 0.470 116 Y N -1.864 118.484 120.300 0.080 0.000 2.581 116 Y HA 0.852 5.400 4.550 -0.003 0.000 0.337 116 Y C -1.079 174.830 175.900 0.016 0.000 1.108 116 Y CA -0.822 57.299 58.100 0.034 0.000 1.033 116 Y CB 0.978 39.417 38.460 -0.035 0.000 1.318 116 Y HN 0.538 nan 8.280 nan 0.000 0.459 117 S N 1.044 116.827 115.700 0.139 0.000 2.536 117 S HA 0.864 5.333 4.470 -0.002 0.000 0.298 117 S C -1.165 173.518 174.600 0.138 0.000 1.083 117 S CA -0.648 57.583 58.200 0.052 0.000 0.995 117 S CB 1.914 65.148 63.200 0.057 0.000 1.058 117 S HN 0.743 nan 8.310 nan 0.000 0.488 118 T N 1.982 116.592 114.554 0.093 0.000 2.912 118 T HA 0.710 5.059 4.350 -0.002 0.000 0.299 118 T C -1.052 173.673 174.700 0.042 0.000 1.052 118 T CA -0.686 61.471 62.100 0.095 0.000 0.996 118 T CB 1.854 70.796 68.868 0.124 0.000 1.070 118 T HN 0.491 nan 8.240 nan 0.000 0.465 119 T N 1.526 116.093 114.554 0.022 0.000 2.933 119 T HA 0.750 5.099 4.350 -0.002 0.000 0.305 119 T C -0.940 173.751 174.700 -0.015 0.000 1.092 119 T CA -0.738 61.365 62.100 0.005 0.000 1.008 119 T CB 1.775 70.647 68.868 0.005 0.000 1.102 119 T HN 0.889 nan 8.240 nan 0.000 0.469 120 A N 1.933 124.740 122.820 -0.022 0.000 2.330 120 A HA 0.822 5.141 4.320 -0.002 0.000 0.327 120 A C -0.782 176.784 177.584 -0.030 0.000 1.155 120 A CA -0.643 51.370 52.037 -0.039 0.000 0.803 120 A CB 1.002 19.976 19.000 -0.045 0.000 1.208 120 A HN 0.668 nan 8.150 nan 0.000 0.477 121 V N 3.294 123.185 119.914 -0.039 0.000 2.407 121 V HA 0.417 4.536 4.120 -0.002 0.000 0.291 121 V C -0.607 175.432 176.094 -0.091 0.000 1.018 121 V CA -0.413 61.858 62.300 -0.049 0.000 0.842 121 V CB 1.435 33.234 31.823 -0.040 0.000 0.996 121 V HN 0.662 nan 8.190 nan 0.000 0.426 122 V N 4.272 124.108 119.914 -0.131 0.000 2.448 122 V HA 0.566 4.684 4.120 -0.002 0.000 0.295 122 V C 0.174 176.142 176.094 -0.210 0.000 1.025 122 V CA -0.140 61.995 62.300 -0.277 0.000 0.859 122 V CB 2.286 33.956 31.823 -0.255 0.000 0.988 122 V HN 0.889 nan 8.190 nan 0.000 0.431 123 T N 3.653 118.070 114.554 -0.230 0.000 2.885 123 T HA 0.338 4.686 4.350 -0.002 0.000 0.285 123 T C -0.309 174.316 174.700 -0.125 0.000 1.019 123 T CA -0.465 61.552 62.100 -0.138 0.000 1.010 123 T CB 1.290 70.100 68.868 -0.096 0.000 1.022 123 T HN 0.667 nan 8.240 nan 0.000 0.466 124 N N 3.822 122.478 118.700 -0.074 0.000 2.437 124 N HA 0.352 5.091 4.740 -0.002 0.000 0.243 124 N C -1.985 173.509 175.510 -0.027 0.000 1.041 124 N CA -1.547 51.476 53.050 -0.044 0.000 0.940 124 N CB 0.404 38.873 38.487 -0.029 0.000 1.133 124 N HN 0.292 nan 8.380 nan 0.000 0.506 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 125 P CB 0.000 31.711 31.700 0.018 0.000 0.726