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_C 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 0.000 174.992 174.990 0.004 0.000 1.270 10 C CA 0.000 59.016 59.018 -0.004 0.000 1.963 10 C CB 0.000 27.726 27.740 -0.023 0.000 2.134 11 P HA -0.002 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.301 177.300 0.001 0.000 1.153 11 P CA 1.352 64.513 63.100 0.101 0.000 0.848 11 P CB 0.005 31.901 31.700 0.327 0.000 0.787 12 L N -2.727 118.357 121.223 -0.231 0.000 2.362 12 L HA 0.688 5.028 4.340 0.000 0.000 0.275 12 L C -0.828 175.965 176.870 -0.127 0.000 0.998 12 L CA -0.975 53.742 54.840 -0.206 0.000 0.820 12 L CB 1.878 43.761 42.059 -0.294 0.000 1.270 12 L HN -0.237 nan 8.230 nan 0.000 0.415 13 M N 4.304 123.858 119.600 -0.076 0.000 2.263 13 M HA 0.520 5.000 4.480 0.000 0.000 0.295 13 M C -1.121 175.130 176.300 -0.081 0.000 1.028 13 M CA -0.647 54.613 55.300 -0.066 0.000 0.921 13 M CB 2.774 35.354 32.600 -0.034 0.000 1.601 13 M HN 0.397 nan 8.290 nan 0.000 0.440 14 V N 3.476 123.330 119.914 -0.101 0.000 2.398 14 V HA 0.473 4.593 4.120 0.000 0.000 0.286 14 V C -0.045 175.981 176.094 -0.113 0.000 1.026 14 V CA -0.659 61.573 62.300 -0.113 0.000 0.868 14 V CB 1.719 33.462 31.823 -0.132 0.000 0.982 14 V HN 0.644 nan 8.190 nan 0.000 0.443 15 K N 3.322 123.663 120.400 -0.100 0.000 2.323 15 K HA 0.606 4.926 4.320 0.000 0.000 0.259 15 K C -1.344 175.191 176.600 -0.110 0.000 0.947 15 K CA -0.409 55.819 56.287 -0.097 0.000 0.819 15 K CB 1.963 34.424 32.500 -0.066 0.000 1.109 15 K HN 0.504 nan 8.250 nan 0.000 0.429 16 V N 6.238 126.067 119.914 -0.141 0.000 2.487 16 V HA 0.541 4.661 4.120 0.000 0.000 0.298 16 V C -1.140 174.859 176.094 -0.159 0.000 1.028 16 V CA -0.720 61.481 62.300 -0.164 0.000 0.860 16 V CB 1.200 32.888 31.823 -0.225 0.000 0.991 16 V HN 0.658 nan 8.190 nan 0.000 0.427 17 L N 4.892 126.051 121.223 -0.107 0.000 2.333 17 L HA 0.620 4.960 4.340 0.000 0.000 0.269 17 L C -0.523 176.325 176.870 -0.035 0.000 1.010 17 L CA -0.738 54.060 54.840 -0.070 0.000 0.818 17 L CB 2.100 44.148 42.059 -0.018 0.000 1.306 17 L HN 0.588 nan 8.230 nan 0.000 0.430 18 D N 1.430 121.830 120.400 0.000 0.000 2.380 18 D HA 0.265 4.905 4.640 0.000 0.000 0.230 18 D C 0.436 176.850 176.300 0.191 0.000 1.154 18 D CA -0.080 53.994 54.000 0.124 0.000 0.859 18 D CB 2.017 42.893 40.800 0.126 0.000 1.045 18 D HN 0.639 nan 8.370 nan 0.000 0.495 19 A N 3.296 126.266 122.820 0.250 0.000 2.169 19 A HA -0.024 4.297 4.320 0.000 0.000 0.212 19 A C 1.954 179.653 177.584 0.193 0.000 1.153 19 A CA 0.822 52.972 52.037 0.189 0.000 0.756 19 A CB -0.090 19.017 19.000 0.178 0.000 0.813 19 A HN 0.509 nan 8.150 nan 0.000 0.471 20 V N -2.560 117.521 119.914 0.279 0.000 2.379 20 V HA -0.005 4.115 4.120 0.000 0.000 0.243 20 V C 1.890 178.088 176.094 0.174 0.000 1.035 20 V CA 1.472 63.898 62.300 0.210 0.000 1.035 20 V CB -0.775 31.174 31.823 0.209 0.000 0.673 20 V HN 0.454 nan 8.190 nan 0.000 0.457 21 R N 1.157 121.778 120.500 0.202 0.000 2.362 21 R HA 0.411 4.751 4.340 0.000 0.000 0.227 21 R C 1.347 177.709 176.300 0.104 0.000 0.905 21 R CA 0.512 56.697 56.100 0.141 0.000 1.067 21 R CB 0.391 30.782 30.300 0.151 0.000 1.078 21 R HN 0.698 nan 8.270 nan 0.000 0.516 22 G N 2.080 110.942 108.800 0.103 0.000 2.333 22 G HA2 -0.290 3.671 3.960 0.000 0.000 0.296 22 G HA3 -0.290 3.671 3.960 0.000 0.000 0.296 22 G C -0.181 174.753 174.900 0.056 0.000 1.059 22 G CA 0.571 45.714 45.100 0.072 0.000 1.050 22 G HN 0.450 nan 8.290 nan 0.000 0.508 23 S N -1.627 114.107 115.700 0.056 0.000 2.615 23 S HA 0.855 5.325 4.470 0.000 0.000 0.269 23 S C -3.271 171.332 174.600 0.006 0.000 1.161 23 S CA -1.264 56.955 58.200 0.032 0.000 0.817 23 S CB 2.676 65.901 63.200 0.041 0.000 1.131 23 S HN 0.199 nan 8.310 nan 0.000 0.467 24 P HA 0.335 nan 4.420 nan 0.000 0.268 24 P C -0.672 176.564 177.300 -0.106 0.000 1.205 24 P CA 0.044 63.105 63.100 -0.066 0.000 0.771 24 P CB 0.146 31.810 31.700 -0.060 0.000 0.858 25 A N 5.384 128.069 122.820 -0.225 0.000 2.457 25 A HA 0.263 4.583 4.320 0.000 0.000 0.298 25 A C 0.695 178.113 177.584 -0.277 0.000 1.288 25 A CA -0.445 51.339 52.037 -0.422 0.000 0.956 25 A CB -0.970 17.524 19.000 -0.842 0.000 1.135 25 A HN 0.432 nan 8.150 nan 0.000 0.535 26 I N 2.065 122.563 120.570 -0.120 0.000 2.634 26 I HA 0.012 4.182 4.170 0.000 0.000 0.284 26 I C 0.341 176.421 176.117 -0.062 0.000 1.124 26 I CA -0.290 60.967 61.300 -0.072 0.000 1.417 26 I CB 0.231 38.224 38.000 -0.011 0.000 1.396 26 I HN 0.713 nan 8.210 nan 0.000 0.571 27 N N 2.288 120.940 118.700 -0.081 0.000 2.727 27 N HA -0.160 4.580 4.740 0.000 0.000 0.249 27 N C -0.565 174.896 175.510 -0.081 0.000 1.048 27 N CA 0.443 53.453 53.050 -0.068 0.000 0.714 27 N CB -0.834 37.638 38.487 -0.025 0.000 0.959 27 N HN 0.479 nan 8.380 nan 0.000 0.544 28 V N 0.008 119.821 119.914 -0.169 0.000 2.567 28 V HA 0.686 4.806 4.120 0.000 0.000 0.289 28 V C 0.510 176.500 176.094 -0.174 0.000 1.049 28 V CA -0.409 61.779 62.300 -0.188 0.000 0.969 28 V CB 1.543 33.151 31.823 -0.357 0.000 0.995 28 V HN 0.328 nan 8.190 nan 0.000 0.471 29 A N 6.179 128.912 122.820 -0.146 0.000 2.366 29 A HA 0.658 4.978 4.320 0.000 0.000 0.272 29 A C -0.486 176.912 177.584 -0.310 0.000 1.135 29 A CA -0.322 51.589 52.037 -0.211 0.000 0.804 29 A CB 0.706 19.629 19.000 -0.129 0.000 1.064 29 A HN 1.060 nan 8.150 nan 0.000 0.499 30 V N 5.214 124.869 119.914 -0.431 0.000 2.378 30 V HA 0.307 4.427 4.120 0.000 0.000 0.288 30 V C -0.553 175.178 176.094 -0.604 0.000 1.016 30 V CA -0.578 61.485 62.300 -0.395 0.000 0.840 30 V CB 1.121 32.783 31.823 -0.268 0.000 0.994 30 V HN 0.904 nan 8.190 nan 0.000 0.431 31 H N 3.464 122.443 119.070 -0.151 0.000 2.476 31 H HA 0.599 5.155 4.556 0.000 0.000 0.328 31 H C -0.664 174.440 175.328 -0.372 0.000 1.073 31 H CA -0.365 55.518 56.048 -0.275 0.000 1.229 31 H CB 2.220 31.831 29.762 -0.252 0.000 1.432 31 H HN 0.401 nan 8.280 nan 0.000 0.477 32 V N 4.739 124.463 119.914 -0.316 0.000 2.513 32 V HA 0.369 4.489 4.120 0.000 0.000 0.299 32 V C -0.337 175.551 176.094 -0.344 0.000 1.035 32 V CA -0.647 61.560 62.300 -0.155 0.000 0.889 32 V CB 1.180 33.095 31.823 0.153 0.000 0.988 32 V HN 0.460 nan 8.190 nan 0.000 0.440 33 F N 2.174 122.213 119.950 0.148 0.000 2.618 33 F HA 0.755 5.282 4.527 0.000 0.000 0.332 33 F C 0.194 176.005 175.800 0.018 0.000 1.061 33 F CA -0.907 57.161 58.000 0.113 0.000 0.974 33 F CB 1.907 40.899 39.000 -0.014 0.000 1.310 33 F HN 0.320 nan 8.300 nan 0.000 0.491 34 R N 1.514 122.135 120.500 0.200 0.000 2.532 34 R HA 0.425 4.765 4.340 0.000 0.000 0.297 34 R C -1.309 175.006 176.300 0.025 0.000 0.984 34 R CA -0.984 54.997 56.100 -0.199 0.000 0.884 34 R CB 1.362 31.418 30.300 -0.407 0.000 1.182 34 R HN 0.489 nan 8.270 nan 0.000 0.442 35 K N 2.288 122.722 120.400 0.058 0.000 2.447 35 K HA 0.141 4.461 4.320 0.000 0.000 0.281 35 K C -0.448 176.104 176.600 -0.081 0.000 1.031 35 K CA 0.388 56.701 56.287 0.043 0.000 1.019 35 K CB 1.101 33.549 32.500 -0.086 0.000 0.918 35 K HN 0.622 nan 8.250 nan 0.000 0.476 36 A N 3.094 125.868 122.820 -0.076 0.000 2.279 36 A HA 0.599 4.919 4.320 0.000 0.000 0.303 36 A C 1.346 178.873 177.584 -0.095 0.000 1.108 36 A CA 0.037 52.034 52.037 -0.067 0.000 0.830 36 A CB 0.645 19.625 19.000 -0.033 0.000 1.106 36 A HN 0.811 nan 8.150 nan 0.000 0.493 37 A N 0.810 123.586 122.820 -0.073 0.000 1.883 37 A HA -0.258 4.062 4.320 0.000 0.000 0.232 37 A C 1.061 178.591 177.584 -0.089 0.000 1.671 37 A CA 2.472 54.466 52.037 -0.072 0.000 0.748 37 A CB -1.006 17.964 19.000 -0.050 0.000 0.850 37 A HN 0.742 nan 8.150 nan 0.000 0.488 38 D N 0.394 120.740 120.400 -0.090 0.000 2.801 38 D HA 0.342 4.982 4.640 0.000 0.000 0.232 38 D C -0.148 176.058 176.300 -0.156 0.000 1.128 38 D CA 0.454 54.391 54.000 -0.105 0.000 1.003 38 D CB -0.394 40.357 40.800 -0.083 0.000 1.110 38 D HN 0.334 nan 8.370 nan 0.000 0.477 39 D N -0.883 119.396 120.400 -0.200 0.000 3.041 39 D HA -0.210 4.430 4.640 0.000 0.000 0.214 39 D C 0.317 176.350 176.300 -0.444 0.000 1.153 39 D CA 1.143 54.956 54.000 -0.313 0.000 0.972 39 D CB -1.324 39.315 40.800 -0.267 0.000 1.126 39 D HN 0.291 nan 8.370 nan 0.000 0.400 40 T N -0.389 113.960 114.554 -0.341 0.000 2.913 40 T HA 0.303 4.654 4.350 0.000 0.000 0.297 40 T C 0.061 174.580 174.700 -0.302 0.000 1.029 40 T CA -0.261 61.644 62.100 -0.325 0.000 1.104 40 T CB 0.394 69.177 68.868 -0.143 0.000 0.964 40 T HN 0.077 nan 8.240 nan 0.000 0.532 41 W N 3.344 124.595 121.300 -0.082 0.000 2.335 41 W HA 0.426 5.087 4.660 0.000 0.000 0.307 41 W C 0.384 176.928 176.519 0.041 0.000 1.117 41 W CA -1.003 56.305 57.345 -0.061 0.000 1.228 41 W CB 0.176 29.549 29.460 -0.146 0.000 1.240 41 W HN 0.605 nan 8.180 nan 0.000 0.468 42 E N 3.944 124.340 120.200 0.327 0.000 2.175 42 E HA 0.404 4.755 4.350 0.000 0.000 0.278 42 E C -2.378 174.472 176.600 0.418 0.000 0.969 42 E CA -2.559 54.018 56.400 0.294 0.000 0.796 42 E CB 1.405 31.204 29.700 0.165 0.000 1.104 42 E HN 0.056 nan 8.360 nan 0.000 0.395 43 P HA -0.080 nan 4.420 nan 0.000 0.263 43 P C -0.932 176.484 177.300 0.193 0.000 1.195 43 P CA 0.153 63.400 63.100 0.245 0.000 0.762 43 P CB 0.306 32.112 31.700 0.178 0.000 0.799 44 F N 3.532 123.456 119.950 -0.043 0.000 2.619 44 F HA 0.545 5.072 4.527 0.000 0.000 0.281 44 F C 0.106 175.890 175.800 -0.026 0.000 1.065 44 F CA 0.370 58.385 58.000 0.025 0.000 1.304 44 F CB 0.640 39.718 39.000 0.130 0.000 1.059 44 F HN 0.446 nan 8.300 nan 0.000 0.648 45 A N -0.402 122.386 122.820 -0.054 0.000 2.599 45 A HA 0.768 5.088 4.320 0.000 0.000 0.290 45 A C -1.097 176.390 177.584 -0.160 0.000 1.101 45 A CA -0.298 51.620 52.037 -0.197 0.000 0.674 45 A CB 0.967 19.816 19.000 -0.251 0.000 1.277 45 A HN 0.070 nan 8.150 nan 0.000 0.419 46 S N -1.576 114.025 115.700 -0.165 0.000 2.543 46 S HA 0.840 5.310 4.470 0.000 0.000 0.274 46 S C -0.223 174.260 174.600 -0.196 0.000 1.149 46 S CA -0.020 58.061 58.200 -0.198 0.000 0.866 46 S CB 1.873 65.020 63.200 -0.088 0.000 1.111 46 S HN 2.231 nan 8.310 nan 0.000 0.457 47 G N 1.173 109.823 108.800 -0.250 0.000 2.554 47 G HA2 0.714 4.674 3.960 0.000 0.000 0.306 47 G HA3 0.714 4.674 3.960 0.000 0.000 0.306 47 G C -2.334 172.435 174.900 -0.218 0.000 1.320 47 G CA -0.645 44.337 45.100 -0.197 0.000 0.800 47 G HN 0.659 nan 8.290 nan 0.000 0.481 48 K N -0.073 120.217 120.400 -0.183 0.000 2.535 48 K HA 0.559 4.879 4.320 0.000 0.000 0.251 48 K C 0.029 176.517 176.600 -0.186 0.000 0.942 48 K CA -0.304 55.878 56.287 -0.176 0.000 0.798 48 K CB 0.851 33.274 32.500 -0.129 0.000 1.267 48 K HN 1.165 nan 8.250 nan 0.000 0.434 49 T N 0.629 115.061 114.554 -0.204 0.000 2.908 49 T HA 0.163 4.513 4.350 0.000 0.000 0.325 49 T C 0.624 175.213 174.700 -0.184 0.000 1.092 49 T CA 0.201 62.166 62.100 -0.224 0.000 1.125 49 T CB 0.275 69.008 68.868 -0.226 0.000 1.016 49 T HN 0.752 nan 8.240 nan 0.000 0.550 50 S N 0.902 116.483 115.700 -0.199 0.000 2.748 50 S HA 0.342 4.812 4.470 0.000 0.000 0.299 50 S C 1.157 175.703 174.600 -0.089 0.000 1.119 50 S CA -0.729 57.392 58.200 -0.133 0.000 0.997 50 S CB 1.041 64.145 63.200 -0.159 0.000 1.223 50 S HN 0.810 nan 8.310 nan 0.000 0.541 51 E N 0.425 120.603 120.200 -0.037 0.000 2.171 51 E HA -0.140 4.210 4.350 0.000 0.000 0.197 51 E C 1.783 178.365 176.600 -0.030 0.000 0.997 51 E CA 1.651 58.037 56.400 -0.023 0.000 0.810 51 E CB -0.240 29.461 29.700 0.002 0.000 0.738 51 E HN 0.746 nan 8.360 nan 0.000 0.467 52 S N -1.526 114.157 115.700 -0.028 0.000 2.593 52 S HA 0.194 4.665 4.470 0.000 0.000 0.217 52 S C 1.456 176.014 174.600 -0.070 0.000 0.966 52 S CA 0.399 58.582 58.200 -0.027 0.000 0.914 52 S CB 0.798 64.012 63.200 0.023 0.000 0.776 52 S HN 0.380 nan 8.310 nan 0.000 0.523 53 G N 0.901 109.632 108.800 -0.115 0.000 2.195 53 G HA2 -0.285 3.675 3.960 0.000 0.000 0.246 53 G HA3 -0.285 3.675 3.960 0.000 0.000 0.246 53 G C -0.164 174.625 174.900 -0.186 0.000 0.984 53 G CA 0.198 45.208 45.100 -0.151 0.000 0.633 53 G HN 0.766 nan 8.290 nan 0.000 0.525 54 E N 1.612 121.681 120.200 -0.218 0.000 2.179 54 E HA 0.611 4.961 4.350 0.000 0.000 0.275 54 E C -2.650 173.655 176.600 -0.491 0.000 0.945 54 E CA -2.575 53.648 56.400 -0.295 0.000 0.792 54 E CB 2.209 31.795 29.700 -0.190 0.000 1.125 54 E HN 0.120 nan 8.360 nan 0.000 0.397 55 P HA 0.116 nan 4.420 nan 0.000 0.280 55 P C -0.901 176.131 177.300 -0.446 0.000 1.244 55 P CA -0.098 62.783 63.100 -0.365 0.000 0.784 55 P CB 0.572 32.127 31.700 -0.240 0.000 0.913 56 H N 1.322 120.342 119.070 -0.084 0.000 2.603 56 H HA 0.220 4.776 4.556 0.000 0.000 0.370 56 H C 1.254 176.530 175.328 -0.086 0.000 1.225 56 H CA 0.692 56.694 56.048 -0.077 0.000 1.410 56 H CB 0.164 29.889 29.762 -0.062 0.000 1.495 56 H HN 0.710 nan 8.280 nan 0.000 0.602 57 G N 2.517 111.376 108.800 0.099 0.000 2.196 57 G HA2 -0.250 3.710 3.960 0.000 0.000 0.261 57 G HA3 -0.250 3.710 3.960 0.000 0.000 0.261 57 G C 1.139 175.998 174.900 -0.067 0.000 0.832 57 G CA 0.540 45.639 45.100 -0.001 0.000 1.246 57 G HN 0.605 nan 8.290 nan 0.000 0.383 58 L N 0.387 121.552 121.223 -0.097 0.000 1.994 58 L HA 0.046 4.386 4.340 0.000 0.000 0.208 58 L C 1.952 178.702 176.870 -0.201 0.000 1.071 58 L CA 2.071 56.825 54.840 -0.144 0.000 0.745 58 L CB -0.577 41.404 42.059 -0.129 0.000 0.892 58 L HN 0.735 nan 8.230 nan 0.000 0.431 59 T N -4.048 110.402 114.554 -0.173 0.000 2.812 59 T HA 0.524 4.874 4.350 0.000 0.000 0.294 59 T C -0.466 174.201 174.700 -0.056 0.000 1.159 59 T CA -0.760 61.240 62.100 -0.167 0.000 1.008 59 T CB 1.962 70.826 68.868 -0.006 0.000 1.289 59 T HN 0.067 nan 8.240 nan 0.000 0.514 60 T N -1.458 113.105 114.554 0.014 0.000 2.908 60 T HA 0.455 4.805 4.350 0.000 0.000 0.290 60 T C 1.196 175.989 174.700 0.156 0.000 1.034 60 T CA -0.697 61.437 62.100 0.057 0.000 1.010 60 T CB 1.998 70.888 68.868 0.037 0.000 1.068 60 T HN 0.911 nan 8.240 nan 0.000 0.481 61 E N 1.215 121.499 120.200 0.141 0.000 2.219 61 E HA -0.268 4.083 4.350 0.000 0.000 0.198 61 E C 1.433 178.144 176.600 0.185 0.000 0.998 61 E CA 1.544 58.056 56.400 0.188 0.000 0.818 61 E CB -0.141 29.635 29.700 0.127 0.000 0.741 61 E HN 0.785 nan 8.360 nan 0.000 0.477 62 E N 1.316 121.602 120.200 0.143 0.000 2.385 62 E HA -0.128 4.222 4.350 0.000 0.000 0.194 62 E C 1.172 177.874 176.600 0.170 0.000 1.013 62 E CA 0.869 57.346 56.400 0.128 0.000 0.866 62 E CB -0.049 29.702 29.700 0.085 0.000 0.832 62 E HN 0.717 nan 8.360 nan 0.000 0.500 63 E N 0.041 120.377 120.200 0.228 0.000 2.481 63 E HA 0.069 4.419 4.350 0.000 0.000 0.198 63 E C 0.024 176.956 176.600 0.552 0.000 1.027 63 E CA -0.486 56.100 56.400 0.311 0.000 0.900 63 E CB -0.186 29.656 29.700 0.237 0.000 0.993 63 E HN -0.006 nan 8.360 nan 0.000 0.482 64 F N 4.184 124.316 119.950 0.304 0.000 2.652 64 F HA 0.137 4.664 4.527 0.000 0.000 0.352 64 F C 0.240 176.137 175.800 0.162 0.000 1.259 64 F CA -1.888 56.272 58.000 0.266 0.000 1.249 64 F CB -0.353 38.755 39.000 0.179 0.000 1.628 64 F HN -0.195 nan 8.300 nan 0.000 0.654 65 V N 2.080 122.057 119.914 0.105 0.000 3.170 65 V HA 0.406 4.526 4.120 0.000 0.000 0.309 65 V C 0.259 176.280 176.094 -0.122 0.000 1.071 65 V CA -1.079 61.209 62.300 -0.021 0.000 1.063 65 V CB 1.030 32.882 31.823 0.048 0.000 1.123 65 V HN 0.619 nan 8.190 nan 0.000 0.464 66 E N 1.122 121.262 120.200 -0.101 0.000 2.418 66 E HA 0.529 4.880 4.350 0.000 0.000 0.261 66 E C 0.083 176.638 176.600 -0.075 0.000 1.070 66 E CA 0.476 56.818 56.400 -0.097 0.000 0.931 66 E CB 0.479 30.141 29.700 -0.064 0.000 0.954 66 E HN 1.581 nan 8.360 nan 0.000 0.439 67 G N 1.937 110.693 108.800 -0.073 0.000 2.336 67 G HA2 0.190 4.150 3.960 0.000 0.000 0.300 67 G HA3 0.190 4.150 3.960 0.000 0.000 0.300 67 G C -1.301 173.450 174.900 -0.247 0.000 1.375 67 G CA -0.853 44.116 45.100 -0.218 0.000 0.885 67 G HN 0.557 nan 8.290 nan 0.000 0.599 68 I N 1.181 121.559 120.570 -0.320 0.000 2.304 68 I HA 0.398 4.568 4.170 0.000 0.000 0.291 68 I C -0.612 175.260 176.117 -0.407 0.000 1.018 68 I CA -0.517 60.641 61.300 -0.237 0.000 1.260 68 I CB 0.809 38.775 38.000 -0.056 0.000 1.390 68 I HN 0.381 nan 8.210 nan 0.000 0.475 69 Y N 5.300 125.279 120.300 -0.536 0.000 2.496 69 Y HA 0.448 4.998 4.550 0.000 0.000 0.331 69 Y C 0.157 175.883 175.900 -0.290 0.000 1.140 69 Y CA -0.792 57.041 58.100 -0.445 0.000 1.166 69 Y CB 1.544 39.598 38.460 -0.677 0.000 1.249 69 Y HN 0.374 nan 8.280 nan 0.000 0.479 70 K N 1.661 122.052 120.400 -0.015 0.000 2.450 70 K HA 0.627 4.948 4.320 0.000 0.000 0.257 70 K C -2.056 174.618 176.600 0.124 0.000 0.953 70 K CA -0.494 55.745 56.287 -0.081 0.000 0.844 70 K CB 1.039 33.244 32.500 -0.491 0.000 1.103 70 K HN 0.513 nan 8.250 nan 0.000 0.429 71 V N 4.394 124.401 119.914 0.155 0.000 2.350 71 V HA 0.237 4.357 4.120 0.000 0.000 0.276 71 V C -0.283 175.828 176.094 0.028 0.000 1.028 71 V CA -0.572 61.790 62.300 0.104 0.000 0.860 71 V CB 1.181 33.050 31.823 0.078 0.000 0.990 71 V HN 0.789 nan 8.190 nan 0.000 0.453 72 E N 5.434 125.652 120.200 0.029 0.000 2.145 72 E HA 0.524 4.874 4.350 0.000 0.000 0.270 72 E C -1.297 175.264 176.600 -0.065 0.000 0.906 72 E CA -0.633 55.742 56.400 -0.042 0.000 0.761 72 E CB 1.399 31.112 29.700 0.020 0.000 1.116 72 E HN 0.630 nan 8.360 nan 0.000 0.408 73 I N 3.450 123.957 120.570 -0.105 0.000 2.354 73 I HA 0.127 4.297 4.170 0.000 0.000 0.292 73 I C 0.339 176.432 176.117 -0.040 0.000 0.989 73 I CA -0.570 60.664 61.300 -0.109 0.000 1.188 73 I CB 1.410 39.310 38.000 -0.166 0.000 1.342 73 I HN 0.382 nan 8.210 nan 0.000 0.457 74 D N 5.401 125.794 120.400 -0.013 0.000 2.545 74 D HA 0.010 4.651 4.640 0.000 0.000 0.227 74 D C 1.323 177.639 176.300 0.028 0.000 1.150 74 D CA 0.120 54.156 54.000 0.060 0.000 1.046 74 D CB 0.744 41.579 40.800 0.058 0.000 1.098 74 D HN 0.716 nan 8.370 nan 0.000 0.502 75 T N -0.122 114.461 114.554 0.048 0.000 2.942 75 T HA -0.138 4.212 4.350 0.000 0.000 0.265 75 T C 1.841 176.640 174.700 0.164 0.000 1.062 75 T CA 0.537 62.667 62.100 0.049 0.000 1.139 75 T CB 0.254 69.178 68.868 0.093 0.000 0.883 75 T HN 0.175 nan 8.240 nan 0.000 0.468 76 K N 1.902 122.409 120.400 0.179 0.000 2.032 76 K HA -0.089 4.231 4.320 0.000 0.000 0.209 76 K C 2.400 179.088 176.600 0.147 0.000 1.048 76 K CA 1.896 58.289 56.287 0.177 0.000 0.927 76 K CB -0.577 31.986 32.500 0.105 0.000 0.712 76 K HN 0.357 nan 8.250 nan 0.000 0.441 77 S N -0.228 115.533 115.700 0.102 0.000 2.402 77 S HA -0.144 4.326 4.470 0.000 0.000 0.229 77 S C 1.595 176.222 174.600 0.044 0.000 1.021 77 S CA 1.001 59.243 58.200 0.071 0.000 0.974 77 S CB -0.629 62.605 63.200 0.057 0.000 0.800 77 S HN 0.424 nan 8.310 nan 0.000 0.484 78 Y N 1.372 121.596 120.300 -0.127 0.000 2.030 78 Y HA -0.245 4.305 4.550 0.000 0.000 0.274 78 Y C 1.936 177.715 175.900 -0.203 0.000 1.153 78 Y CA 1.271 59.203 58.100 -0.279 0.000 1.115 78 Y CB -0.843 37.273 38.460 -0.573 0.000 0.969 78 Y HN 0.292 nan 8.280 nan 0.000 0.488 79 W N 0.518 121.754 121.300 -0.107 0.000 2.381 79 W HA -0.111 4.549 4.660 0.000 0.000 0.301 79 W C 2.504 178.957 176.519 -0.109 0.000 1.205 79 W CA 0.963 58.221 57.345 -0.144 0.000 1.285 79 W CB -0.179 29.285 29.460 0.006 0.000 1.133 79 W HN -0.066 nan 8.180 nan 0.000 0.521 80 K N 0.316 120.813 120.400 0.160 0.000 2.057 80 K HA -0.125 4.195 4.320 0.000 0.000 0.207 80 K C 2.189 178.806 176.600 0.029 0.000 1.049 80 K CA 1.398 57.737 56.287 0.087 0.000 0.931 80 K CB -0.590 31.952 32.500 0.071 0.000 0.714 80 K HN 0.068 nan 8.250 nan 0.000 0.440 81 A N 0.911 123.720 122.820 -0.018 0.000 2.186 81 A HA -0.094 4.226 4.320 0.000 0.000 0.219 81 A C 1.664 179.214 177.584 -0.058 0.000 1.159 81 A CA 1.138 53.149 52.037 -0.043 0.000 0.680 81 A CB -0.395 18.565 19.000 -0.067 0.000 0.787 81 A HN 0.206 nan 8.150 nan 0.000 0.467 82 L N -2.290 118.899 121.223 -0.057 0.000 2.693 82 L HA 0.291 4.631 4.340 0.000 0.000 0.235 82 L C 1.641 178.525 176.870 0.024 0.000 1.127 82 L CA 0.482 55.302 54.840 -0.033 0.000 0.914 82 L CB 0.147 42.202 42.059 -0.008 0.000 1.193 82 L HN 0.522 nan 8.230 nan 0.000 0.502 83 G N 0.921 109.739 108.800 0.031 0.000 2.241 83 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 83 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 83 G C 0.278 175.206 174.900 0.047 0.000 0.998 83 G CA -0.237 44.884 45.100 0.035 0.000 0.621 83 G HN 0.224 nan 8.290 nan 0.000 0.519 84 I N 1.945 122.559 120.570 0.073 0.000 2.519 84 I HA 0.419 4.589 4.170 0.000 0.000 0.287 84 I C 0.381 176.538 176.117 0.067 0.000 1.047 84 I CA -0.055 61.281 61.300 0.059 0.000 1.381 84 I CB 1.607 39.634 38.000 0.045 0.000 1.417 84 I HN 0.051 nan 8.210 nan 0.000 0.540 85 S N 7.475 123.198 115.700 0.039 0.000 2.474 85 S HA 0.352 4.822 4.470 0.000 0.000 0.320 85 S C -2.031 172.558 174.600 -0.019 0.000 1.067 85 S CA -1.105 57.116 58.200 0.035 0.000 1.127 85 S CB 0.561 63.788 63.200 0.044 0.000 0.971 85 S HN 0.441 nan 8.310 nan 0.000 0.472 86 P HA 0.186 nan 4.420 nan 0.000 0.274 86 P C 0.524 177.657 177.300 -0.278 0.000 1.246 86 P CA -0.567 62.419 63.100 -0.189 0.000 0.795 86 P CB 0.665 32.413 31.700 0.080 0.000 1.006 87 F N 1.065 120.575 119.950 -0.732 0.000 2.149 87 F HA -0.001 4.527 4.527 0.000 0.000 0.294 87 F C 1.006 176.560 175.800 -0.411 0.000 1.095 87 F CA 0.981 58.561 58.000 -0.701 0.000 1.276 87 F CB -0.805 37.583 39.000 -1.020 0.000 1.023 87 F HN 0.336 nan 8.300 nan 0.000 0.480 88 H N 0.394 119.328 119.070 -0.226 0.000 2.548 88 H HA 0.163 4.719 4.556 0.000 0.000 0.331 88 H C 1.165 176.375 175.328 -0.196 0.000 1.093 88 H CA -0.331 55.587 56.048 -0.218 0.000 1.367 88 H CB 0.957 30.744 29.762 0.042 0.000 1.455 88 H HN -0.002 nan 8.280 nan 0.000 0.519 89 E N 1.820 121.902 120.200 -0.197 0.000 2.106 89 E HA -0.071 4.279 4.350 0.000 0.000 0.192 89 E C 0.011 176.439 176.600 -0.286 0.000 0.984 89 E CA 1.214 57.450 56.400 -0.273 0.000 0.806 89 E CB 0.071 29.503 29.700 -0.445 0.000 0.750 89 E HN 0.821 nan 8.360 nan 0.000 0.458 90 H N -3.610 115.491 119.070 0.051 0.000 2.849 90 H HA 0.653 5.209 4.556 0.000 0.000 0.271 90 H C -1.392 173.855 175.328 -0.136 0.000 1.461 90 H CA -0.658 55.380 56.048 -0.016 0.000 1.146 90 H CB 0.538 30.284 29.762 -0.025 0.000 1.834 90 H HN -0.021 nan 8.280 nan 0.000 0.555 91 A N 0.279 123.116 122.820 0.027 0.000 2.343 91 A HA 0.704 5.024 4.320 0.000 0.000 0.316 91 A C -1.023 176.493 177.584 -0.114 0.000 1.104 91 A CA -0.626 51.168 52.037 -0.405 0.000 0.768 91 A CB 1.072 19.540 19.000 -0.887 0.000 1.213 91 A HN 0.593 nan 8.150 nan 0.000 0.456 92 E N 0.326 120.525 120.200 -0.003 0.000 2.288 92 E HA 0.604 4.954 4.350 0.000 0.000 0.268 92 E C -1.303 175.334 176.600 0.062 0.000 0.885 92 E CA -0.588 55.818 56.400 0.010 0.000 0.767 92 E CB 2.493 32.203 29.700 0.017 0.000 1.220 92 E HN 0.329 nan 8.360 nan 0.000 0.427 93 V N 2.545 122.493 119.914 0.057 0.000 2.376 93 V HA 0.353 4.473 4.120 0.000 0.000 0.287 93 V C -0.837 175.368 176.094 0.186 0.000 1.015 93 V CA -0.849 61.513 62.300 0.103 0.000 0.834 93 V CB 1.473 33.324 31.823 0.046 0.000 1.001 93 V HN 0.439 nan 8.190 nan 0.000 0.428 94 V N 6.828 126.851 119.914 0.181 0.000 2.347 94 V HA 0.647 4.767 4.120 0.000 0.000 0.280 94 V C -0.337 175.946 176.094 0.316 0.000 1.021 94 V CA -0.406 62.005 62.300 0.187 0.000 0.847 94 V CB 0.801 32.662 31.823 0.065 0.000 0.990 94 V HN 0.780 nan 8.190 nan 0.000 0.444 95 F N 1.514 121.483 119.950 0.033 0.000 2.650 95 F HA 0.829 5.357 4.527 0.000 0.000 0.320 95 F C -0.244 175.586 175.800 0.051 0.000 1.091 95 F CA -1.232 56.782 58.000 0.025 0.000 0.962 95 F CB 1.348 40.332 39.000 -0.026 0.000 1.363 95 F HN 0.195 nan 8.300 nan 0.000 0.482 96 T N 1.872 116.425 114.554 -0.000 0.000 2.767 96 T HA 0.741 5.091 4.350 0.000 0.000 0.288 96 T C -0.364 174.289 174.700 -0.077 0.000 0.963 96 T CA -0.181 61.880 62.100 -0.066 0.000 1.019 96 T CB 0.937 69.811 68.868 0.011 0.000 0.923 96 T HN 0.921 nan 8.240 nan 0.000 0.468 97 A N 3.357 126.093 122.820 -0.141 0.000 2.350 97 A HA 0.678 4.998 4.320 0.000 0.000 0.324 97 A C 0.628 178.162 177.584 -0.083 0.000 1.118 97 A CA -0.785 51.135 52.037 -0.195 0.000 0.783 97 A CB 0.387 19.071 19.000 -0.527 0.000 1.236 97 A HN 0.764 nan 8.150 nan 0.000 0.457 98 N N 0.625 119.391 118.700 0.111 0.000 2.681 98 N HA -0.213 4.528 4.740 0.000 0.000 0.250 98 N C 0.646 176.169 175.510 0.020 0.000 1.133 98 N CA 1.505 54.589 53.050 0.057 0.000 0.732 98 N CB -0.648 37.748 38.487 -0.151 0.000 1.107 98 N HN 0.894 nan 8.380 nan 0.000 0.559 99 D N -0.699 119.726 120.400 0.043 0.000 2.097 99 D HA -0.087 4.554 4.640 0.000 0.000 0.195 99 D C 1.259 177.576 176.300 0.028 0.000 0.989 99 D CA 1.777 55.792 54.000 0.024 0.000 0.827 99 D CB -0.790 40.029 40.800 0.031 0.000 0.966 99 D HN 0.393 nan 8.370 nan 0.000 0.456 100 S N -0.726 115.001 115.700 0.045 0.000 2.602 100 S HA 0.534 5.004 4.470 0.000 0.000 0.246 100 S C 0.818 175.434 174.600 0.026 0.000 1.009 100 S CA -0.100 58.120 58.200 0.033 0.000 1.052 100 S CB -0.366 62.857 63.200 0.039 0.000 0.778 100 S HN 0.738 nan 8.310 nan 0.000 0.455 101 G N 1.626 110.440 108.800 0.023 0.000 2.570 101 G HA2 0.060 4.020 3.960 0.000 0.000 0.686 101 G HA3 0.060 4.020 3.960 0.000 0.000 0.686 101 G C -3.516 171.397 174.900 0.021 0.000 1.257 101 G CA -0.990 44.119 45.100 0.015 0.000 0.846 101 G HN 0.231 nan 8.290 nan 0.000 0.627 102 P HA 0.515 nan 4.420 nan 0.000 0.271 102 P C 0.014 177.310 177.300 -0.007 0.000 1.220 102 P CA 0.176 63.289 63.100 0.022 0.000 0.768 102 P CB 1.129 32.848 31.700 0.032 0.000 0.848 103 R N 1.537 122.017 120.500 -0.034 0.000 2.855 103 R HA 0.582 4.922 4.340 0.000 0.000 0.266 103 R C -0.479 175.644 176.300 -0.296 0.000 1.034 103 R CA -0.954 55.008 56.100 -0.232 0.000 0.944 103 R CB 1.883 31.976 30.300 -0.346 0.000 1.219 103 R HN 0.336 nan 8.270 nan 0.000 0.474 104 R N 1.619 121.917 120.500 -0.337 0.000 2.343 104 R HA 0.382 4.722 4.340 0.000 0.000 0.320 104 R C -1.375 174.730 176.300 -0.325 0.000 0.956 104 R CA -0.379 55.612 56.100 -0.180 0.000 0.836 104 R CB 0.677 30.936 30.300 -0.068 0.000 1.151 104 R HN 0.539 nan 8.270 nan 0.000 0.450 105 Y N 1.825 122.161 120.300 0.059 0.000 2.341 105 Y HA 0.344 4.894 4.550 0.000 0.000 0.337 105 Y C 0.125 175.979 175.900 -0.077 0.000 1.014 105 Y CA -0.728 57.364 58.100 -0.013 0.000 1.111 105 Y CB 2.467 40.913 38.460 -0.022 0.000 1.194 105 Y HN 0.437 nan 8.280 nan 0.000 0.462 106 T N 5.368 119.946 114.554 0.041 0.000 2.809 106 T HA 0.521 4.871 4.350 0.000 0.000 0.296 106 T C -0.321 174.349 174.700 -0.050 0.000 1.015 106 T CA -0.486 61.604 62.100 -0.017 0.000 0.954 106 T CB 0.013 68.866 68.868 -0.024 0.000 0.950 106 T HN 0.407 nan 8.240 nan 0.000 0.450 107 I N 3.270 123.786 120.570 -0.089 0.000 2.321 107 I HA 0.573 4.743 4.170 0.000 0.000 0.291 107 I C 0.356 176.425 176.117 -0.081 0.000 0.998 107 I CA -0.783 60.448 61.300 -0.115 0.000 1.227 107 I CB 1.205 39.096 38.000 -0.181 0.000 1.368 107 I HN 0.577 nan 8.210 nan 0.000 0.466 108 A N 5.683 128.469 122.820 -0.056 0.000 2.303 108 A HA 0.864 5.184 4.320 0.000 0.000 0.320 108 A C -0.367 177.203 177.584 -0.023 0.000 1.192 108 A CA -0.485 51.526 52.037 -0.042 0.000 0.821 108 A CB 1.118 20.103 19.000 -0.026 0.000 1.188 108 A HN 0.768 nan 8.150 nan 0.000 0.492 109 A N 2.173 124.972 122.820 -0.035 0.000 2.331 109 A HA 0.671 4.992 4.320 0.000 0.000 0.320 109 A C -0.910 176.684 177.584 0.017 0.000 1.138 109 A CA -0.427 51.608 52.037 -0.003 0.000 0.790 109 A CB 0.797 19.761 19.000 -0.060 0.000 1.206 109 A HN 1.319 nan 8.150 nan 0.000 0.470 110 L N 3.760 125.035 121.223 0.086 0.000 2.276 110 L HA 0.513 4.853 4.340 0.000 0.000 0.286 110 L C -1.267 175.714 176.870 0.184 0.000 1.024 110 L CA -0.483 54.419 54.840 0.103 0.000 0.826 110 L CB 0.846 42.963 42.059 0.097 0.000 1.211 110 L HN 0.543 nan 8.230 nan 0.000 0.422 111 L N 4.032 125.379 121.223 0.206 0.000 2.334 111 L HA 0.684 5.024 4.340 0.000 0.000 0.277 111 L C -0.086 177.143 176.870 0.598 0.000 1.075 111 L CA -0.048 55.037 54.840 0.409 0.000 0.804 111 L CB 1.337 43.554 42.059 0.263 0.000 1.174 111 L HN 0.806 nan 8.230 nan 0.000 0.438 112 S N 2.087 118.127 115.700 0.567 0.000 2.547 112 S HA 0.478 4.948 4.470 0.000 0.000 0.270 112 S C -2.307 172.189 174.600 -0.174 0.000 1.150 112 S CA -0.979 57.326 58.200 0.175 0.000 0.850 112 S CB 1.720 64.987 63.200 0.110 0.000 1.118 112 S HN 0.298 nan 8.310 nan 0.000 0.461 113 P HA -0.137 nan 4.420 nan 0.000 0.218 113 P C 0.209 177.273 177.300 -0.392 0.000 1.154 113 P CA 1.684 64.321 63.100 -0.771 0.000 0.872 113 P CB -0.067 31.335 31.700 -0.496 0.000 0.790 114 Y N -2.164 118.083 120.300 -0.088 0.000 2.531 114 Y HA 0.397 4.947 4.550 0.000 0.000 0.249 114 Y C 0.939 176.908 175.900 0.116 0.000 1.168 114 Y CA -0.091 57.998 58.100 -0.018 0.000 1.226 114 Y CB 0.588 38.964 38.460 -0.140 0.000 1.177 114 Y HN -0.119 nan 8.280 nan 0.000 0.527 115 S N -0.053 115.838 115.700 0.318 0.000 2.596 115 S HA 0.695 5.165 4.470 0.000 0.000 0.270 115 S C -1.782 173.042 174.600 0.373 0.000 1.155 115 S CA -0.487 57.908 58.200 0.326 0.000 0.827 115 S CB 1.078 64.380 63.200 0.169 0.000 1.130 115 S HN 0.184 nan 8.310 nan 0.000 0.467 116 Y N -0.596 119.796 120.300 0.153 0.000 2.581 116 Y HA 0.823 5.373 4.550 0.000 0.000 0.337 116 Y C -0.888 175.043 175.900 0.051 0.000 1.108 116 Y CA -0.907 57.249 58.100 0.093 0.000 1.033 116 Y CB 0.943 39.420 38.460 0.028 0.000 1.318 116 Y HN 0.615 nan 8.280 nan 0.000 0.459 117 S N 0.786 116.623 115.700 0.228 0.000 2.634 117 S HA 0.867 5.337 4.470 0.000 0.000 0.296 117 S C -0.882 173.836 174.600 0.197 0.000 1.104 117 S CA -0.633 57.630 58.200 0.105 0.000 0.920 117 S CB 1.911 65.144 63.200 0.055 0.000 1.111 117 S HN 1.017 nan 8.310 nan 0.000 0.493 118 T N -1.258 113.377 114.554 0.134 0.000 2.912 118 T HA 0.763 5.113 4.350 0.000 0.000 0.299 118 T C -0.963 173.760 174.700 0.039 0.000 1.052 118 T CA -0.602 61.556 62.100 0.097 0.000 0.996 118 T CB 1.593 70.531 68.868 0.117 0.000 1.070 118 T HN 0.452 nan 8.240 nan 0.000 0.465 119 T N 1.910 116.472 114.554 0.012 0.000 2.881 119 T HA 0.768 5.118 4.350 0.000 0.000 0.290 119 T C -0.460 174.227 174.700 -0.021 0.000 1.000 119 T CA -0.623 61.477 62.100 0.001 0.000 0.978 119 T CB 1.504 70.375 68.868 0.006 0.000 0.997 119 T HN 1.124 nan 8.240 nan 0.000 0.443 120 A N 2.277 125.085 122.820 -0.020 0.000 2.320 120 A HA 0.861 5.181 4.320 0.000 0.000 0.334 120 A C -0.759 176.824 177.584 -0.003 0.000 1.147 120 A CA -0.633 51.386 52.037 -0.030 0.000 0.820 120 A CB 1.112 20.089 19.000 -0.040 0.000 1.218 120 A HN 0.656 nan 8.150 nan 0.000 0.482 121 V N 2.612 122.525 119.914 -0.002 0.000 2.409 121 V HA 0.382 4.502 4.120 0.000 0.000 0.290 121 V C -0.685 175.397 176.094 -0.019 0.000 1.017 121 V CA -0.361 61.934 62.300 -0.008 0.000 0.841 121 V CB 1.384 33.197 31.823 -0.016 0.000 1.003 121 V HN 0.661 nan 8.190 nan 0.000 0.426 122 V N 3.840 123.736 119.914 -0.030 0.000 2.417 122 V HA 0.531 4.652 4.120 0.000 0.000 0.291 122 V C 0.287 176.308 176.094 -0.122 0.000 1.024 122 V CA -0.303 61.925 62.300 -0.120 0.000 0.861 122 V CB 1.938 33.715 31.823 -0.076 0.000 0.985 122 V HN 0.805 nan 8.190 nan 0.000 0.436 123 T N 3.830 118.282 114.554 -0.169 0.000 2.797 123 T HA 0.350 4.700 4.350 0.000 0.000 0.279 123 T C -0.320 174.303 174.700 -0.128 0.000 0.991 123 T CA -0.360 61.669 62.100 -0.118 0.000 0.979 123 T CB 0.863 69.672 68.868 -0.098 0.000 0.943 123 T HN 0.646 nan 8.240 nan 0.000 0.444 124 N N 5.130 123.783 118.700 -0.079 0.000 2.501 124 N HA 0.408 5.149 4.740 0.000 0.000 0.245 124 N C -1.773 173.712 175.510 -0.041 0.000 0.974 124 N CA -1.466 51.547 53.050 -0.062 0.000 0.941 124 N CB 0.279 38.741 38.487 -0.041 0.000 1.122 124 N HN 0.495 nan 8.380 nan 0.000 0.507 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.087 63.100 -0.023 0.000 0.800 125 P CB 0.000 31.689 31.700 -0.018 0.000 0.726