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_E 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 0.000 174.934 174.990 -0.094 0.000 1.270 10 C CA 0.000 58.983 59.018 -0.058 0.000 1.963 10 C CB 0.000 27.708 27.740 -0.053 0.000 2.134 11 P HA -0.082 nan 4.420 nan 0.000 0.214 11 P C 0.240 177.350 177.300 -0.316 0.000 1.163 11 P CA 1.197 64.187 63.100 -0.184 0.000 0.883 11 P CB 0.648 32.252 31.700 -0.161 0.000 0.788 12 L N -0.298 120.665 121.223 -0.434 0.000 2.307 12 L HA 0.445 4.785 4.340 0.001 0.000 0.284 12 L C -0.299 176.467 176.870 -0.174 0.000 1.023 12 L CA -0.621 54.008 54.840 -0.351 0.000 0.810 12 L CB 1.082 42.857 42.059 -0.473 0.000 1.231 12 L HN -0.138 nan 8.230 nan 0.000 0.423 13 M N 4.572 124.104 119.600 -0.114 0.000 2.326 13 M HA 0.469 4.950 4.480 0.001 0.000 0.292 13 M C -1.297 174.952 176.300 -0.086 0.000 1.081 13 M CA -0.510 54.736 55.300 -0.091 0.000 0.919 13 M CB 2.412 34.965 32.600 -0.078 0.000 1.634 13 M HN 0.144 nan 8.290 nan 0.000 0.451 14 V N 2.556 122.417 119.914 -0.089 0.000 2.495 14 V HA 0.578 4.699 4.120 0.001 0.000 0.298 14 V C -0.666 175.369 176.094 -0.099 0.000 1.031 14 V CA -0.730 61.514 62.300 -0.094 0.000 0.871 14 V CB 2.031 33.795 31.823 -0.098 0.000 0.988 14 V HN 0.759 nan 8.190 nan 0.000 0.432 15 K N 3.643 123.987 120.400 -0.093 0.000 2.376 15 K HA 0.763 5.084 4.320 0.001 0.000 0.257 15 K C -1.660 174.880 176.600 -0.101 0.000 0.939 15 K CA -0.447 55.785 56.287 -0.092 0.000 0.809 15 K CB 2.025 34.482 32.500 -0.072 0.000 1.121 15 K HN 0.465 nan 8.250 nan 0.000 0.425 16 V N 6.035 125.873 119.914 -0.126 0.000 2.448 16 V HA 0.489 4.610 4.120 0.001 0.000 0.295 16 V C -0.575 175.434 176.094 -0.142 0.000 1.025 16 V CA -0.817 61.391 62.300 -0.154 0.000 0.859 16 V CB 1.234 32.914 31.823 -0.238 0.000 0.988 16 V HN 0.676 nan 8.190 nan 0.000 0.431 17 L N 3.196 124.359 121.223 -0.101 0.000 2.354 17 L HA 0.674 5.014 4.340 0.001 0.000 0.269 17 L C -0.737 176.125 176.870 -0.014 0.000 1.005 17 L CA -0.637 54.172 54.840 -0.053 0.000 0.819 17 L CB 2.335 44.389 42.059 -0.009 0.000 1.311 17 L HN 0.499 nan 8.230 nan 0.000 0.423 18 D N 0.898 121.320 120.400 0.037 0.000 2.349 18 D HA 0.417 5.057 4.640 0.001 0.000 0.232 18 D C 0.287 176.697 176.300 0.183 0.000 1.071 18 D CA -0.210 53.886 54.000 0.159 0.000 0.832 18 D CB 2.375 43.286 40.800 0.185 0.000 1.086 18 D HN 0.658 nan 8.370 nan 0.000 0.504 19 A N 3.456 126.417 122.820 0.234 0.000 2.030 19 A HA 0.020 4.341 4.320 0.001 0.000 0.215 19 A C 2.036 179.712 177.584 0.152 0.000 1.164 19 A CA 0.415 52.549 52.037 0.162 0.000 0.697 19 A CB 0.033 19.118 19.000 0.142 0.000 0.827 19 A HN 0.486 nan 8.150 nan 0.000 0.457 20 V N 0.135 120.182 119.914 0.221 0.000 2.323 20 V HA -0.134 3.987 4.120 0.001 0.000 0.244 20 V C 2.535 178.716 176.094 0.145 0.000 1.041 20 V CA 2.096 64.501 62.300 0.176 0.000 1.025 20 V CB -0.567 31.405 31.823 0.248 0.000 0.656 20 V HN 0.662 nan 8.190 nan 0.000 0.451 21 R N 0.056 120.657 120.500 0.168 0.000 2.334 21 R HA 0.173 4.514 4.340 0.001 0.000 0.212 21 R C 1.250 177.605 176.300 0.090 0.000 0.897 21 R CA 0.809 56.981 56.100 0.119 0.000 1.056 21 R CB 0.509 30.889 30.300 0.132 0.000 1.046 21 R HN 0.554 nan 8.270 nan 0.000 0.513 22 G N 1.088 109.942 108.800 0.090 0.000 2.256 22 G HA2 -0.225 3.736 3.960 0.001 0.000 0.272 22 G HA3 -0.225 3.736 3.960 0.001 0.000 0.272 22 G C -0.437 174.493 174.900 0.050 0.000 1.076 22 G CA 0.610 45.748 45.100 0.063 0.000 0.882 22 G HN 0.423 nan 8.290 nan 0.000 0.497 23 S N -0.914 114.819 115.700 0.056 0.000 2.672 23 S HA 0.770 5.241 4.470 0.001 0.000 0.271 23 S C -2.861 171.752 174.600 0.021 0.000 1.171 23 S CA -0.808 57.413 58.200 0.035 0.000 0.817 23 S CB 1.890 65.118 63.200 0.046 0.000 1.150 23 S HN 0.103 nan 8.310 nan 0.000 0.478 24 P HA 0.292 nan 4.420 nan 0.000 0.269 24 P C -1.551 175.723 177.300 -0.044 0.000 1.209 24 P CA -0.189 62.890 63.100 -0.035 0.000 0.776 24 P CB 0.273 31.948 31.700 -0.042 0.000 0.876 25 A N 4.457 127.200 122.820 -0.129 0.000 2.376 25 A HA 0.314 4.634 4.320 0.001 0.000 0.298 25 A C 0.281 177.797 177.584 -0.114 0.000 1.271 25 A CA -0.399 51.505 52.037 -0.222 0.000 0.926 25 A CB -0.813 17.807 19.000 -0.634 0.000 1.141 25 A HN 0.652 nan 8.150 nan 0.000 0.539 26 I N 1.737 122.327 120.570 0.033 0.000 2.488 26 I HA 0.311 4.481 4.170 0.001 0.000 0.299 26 I C 0.060 176.201 176.117 0.041 0.000 0.984 26 I CA -0.231 61.070 61.300 0.002 0.000 1.250 26 I CB 0.916 38.914 38.000 -0.004 0.000 1.389 26 I HN 0.882 nan 8.210 nan 0.000 0.488 27 N N 2.771 121.462 118.700 -0.015 0.000 2.754 27 N HA -0.171 4.570 4.740 0.001 0.000 0.248 27 N C -0.730 174.777 175.510 -0.005 0.000 1.093 27 N CA 1.076 54.121 53.050 -0.008 0.000 0.699 27 N CB -1.050 37.444 38.487 0.012 0.000 1.016 27 N HN 0.487 nan 8.380 nan 0.000 0.552 28 V N -0.902 118.968 119.914 -0.074 0.000 2.532 28 V HA 0.843 4.964 4.120 0.001 0.000 0.295 28 V C 0.329 176.336 176.094 -0.145 0.000 1.041 28 V CA -0.305 61.929 62.300 -0.111 0.000 0.926 28 V CB 1.590 33.252 31.823 -0.269 0.000 0.992 28 V HN 0.275 nan 8.190 nan 0.000 0.457 29 A N 5.914 128.646 122.820 -0.146 0.000 2.320 29 A HA 0.681 5.002 4.320 0.001 0.000 0.287 29 A C -0.415 176.963 177.584 -0.344 0.000 1.181 29 A CA -0.356 51.540 52.037 -0.235 0.000 0.831 29 A CB 0.629 19.525 19.000 -0.174 0.000 1.102 29 A HN 1.237 nan 8.150 nan 0.000 0.513 30 V N 5.442 125.123 119.914 -0.388 0.000 2.378 30 V HA 0.306 4.426 4.120 0.001 0.000 0.288 30 V C -0.601 175.254 176.094 -0.398 0.000 1.016 30 V CA -0.592 61.508 62.300 -0.334 0.000 0.840 30 V CB 0.995 32.698 31.823 -0.199 0.000 0.994 30 V HN 0.891 nan 8.190 nan 0.000 0.431 31 H N 3.381 122.398 119.070 -0.088 0.000 2.459 31 H HA 0.581 5.138 4.556 0.001 0.000 0.332 31 H C -0.637 174.577 175.328 -0.189 0.000 1.094 31 H CA -0.441 55.583 56.048 -0.040 0.000 1.224 31 H CB 2.242 31.990 29.762 -0.023 0.000 1.449 31 H HN 0.390 nan 8.280 nan 0.000 0.484 32 V N 5.295 125.324 119.914 0.191 0.000 2.459 32 V HA 0.272 4.393 4.120 0.001 0.000 0.295 32 V C -0.394 176.079 176.094 0.632 0.000 1.029 32 V CA -0.614 61.818 62.300 0.219 0.000 0.874 32 V CB 0.833 32.917 31.823 0.434 0.000 0.985 32 V HN 0.417 nan 8.190 nan 0.000 0.438 33 F N 2.845 122.918 119.950 0.206 0.000 2.575 33 F HA 0.746 5.273 4.527 0.001 0.000 0.330 33 F C 0.220 176.222 175.800 0.336 0.000 1.056 33 F CA -1.786 56.361 58.000 0.246 0.000 0.964 33 F CB 1.685 40.695 39.000 0.017 0.000 1.258 33 F HN 0.393 nan 8.300 nan 0.000 0.484 34 R N 1.605 122.469 120.500 0.607 0.000 2.532 34 R HA 0.381 4.721 4.340 0.001 0.000 0.297 34 R C -1.115 175.234 176.300 0.082 0.000 0.984 34 R CA -0.843 55.360 56.100 0.172 0.000 0.884 34 R CB 1.692 31.893 30.300 -0.164 0.000 1.182 34 R HN 0.679 nan 8.270 nan 0.000 0.442 35 K N 3.258 123.419 120.400 -0.398 0.000 2.402 35 K HA 0.193 4.513 4.320 0.001 0.000 0.285 35 K C -0.656 175.655 176.600 -0.481 0.000 1.054 35 K CA 0.147 55.861 56.287 -0.955 0.000 1.001 35 K CB 0.758 32.605 32.500 -1.089 0.000 0.946 35 K HN 0.632 nan 8.250 nan 0.000 0.473 36 A N 4.126 126.724 122.820 -0.369 0.000 2.302 36 A HA 0.520 4.841 4.320 0.001 0.000 0.285 36 A C 1.353 178.802 177.584 -0.225 0.000 1.105 36 A CA 0.086 51.991 52.037 -0.220 0.000 0.816 36 A CB 0.620 19.544 19.000 -0.127 0.000 1.067 36 A HN 0.996 nan 8.150 nan 0.000 0.489 37 A N 1.657 124.380 122.820 -0.162 0.000 1.899 37 A HA -0.278 4.043 4.320 0.001 0.000 0.230 37 A C 1.123 178.618 177.584 -0.149 0.000 1.593 37 A CA 2.261 54.214 52.037 -0.141 0.000 0.728 37 A CB -1.175 17.766 19.000 -0.098 0.000 0.848 37 A HN 0.872 nan 8.150 nan 0.000 0.490 38 D N 0.147 120.467 120.400 -0.132 0.000 2.924 38 D HA 0.184 4.825 4.640 0.001 0.000 0.239 38 D C -0.406 175.792 176.300 -0.169 0.000 1.198 38 D CA 0.744 54.669 54.000 -0.125 0.000 0.958 38 D CB -0.709 40.034 40.800 -0.096 0.000 1.169 38 D HN 0.484 nan 8.370 nan 0.000 0.438 39 D N -0.669 119.593 120.400 -0.231 0.000 3.018 39 D HA -0.164 4.477 4.640 0.001 0.000 0.224 39 D C -0.232 175.838 176.300 -0.383 0.000 1.185 39 D CA 1.123 54.939 54.000 -0.306 0.000 0.858 39 D CB -1.725 38.955 40.800 -0.199 0.000 1.112 39 D HN 0.283 nan 8.370 nan 0.000 0.415 40 T N -0.456 113.896 114.554 -0.336 0.000 2.882 40 T HA 0.325 4.675 4.350 0.001 0.000 0.287 40 T C 0.231 174.722 174.700 -0.348 0.000 0.992 40 T CA -0.376 61.569 62.100 -0.258 0.000 1.076 40 T CB 0.670 69.458 68.868 -0.133 0.000 0.961 40 T HN 0.078 nan 8.240 nan 0.000 0.490 41 W N 3.456 124.730 121.300 -0.043 0.000 2.387 41 W HA 0.267 4.927 4.660 0.001 0.000 0.310 41 W C 0.739 177.207 176.519 -0.084 0.000 1.181 41 W CA -0.612 56.719 57.345 -0.024 0.000 1.333 41 W CB 0.512 29.987 29.460 0.024 0.000 1.286 41 W HN 0.468 nan 8.180 nan 0.000 0.455 42 E N 7.739 128.082 120.200 0.239 0.000 2.146 42 E HA 0.220 4.571 4.350 0.001 0.000 0.282 42 E C -2.341 174.366 176.600 0.178 0.000 0.989 42 E CA -2.708 53.766 56.400 0.124 0.000 0.799 42 E CB 1.202 30.962 29.700 0.101 0.000 1.088 42 E HN 0.106 nan 8.360 nan 0.000 0.397 43 P HA -0.064 nan 4.420 nan 0.000 0.260 43 P C -0.387 177.107 177.300 0.324 0.000 1.172 43 P CA 0.426 63.558 63.100 0.053 0.000 0.760 43 P CB 0.063 31.735 31.700 -0.046 0.000 0.773 44 F N 3.354 123.476 119.950 0.286 0.000 2.729 44 F HA 0.551 5.079 4.527 0.001 0.000 0.304 44 F C -0.202 175.731 175.800 0.223 0.000 1.008 44 F CA 0.292 58.442 58.000 0.250 0.000 1.188 44 F CB 0.649 39.853 39.000 0.339 0.000 0.980 44 F HN 0.411 nan 8.300 nan 0.000 0.627 45 A N -0.023 122.911 122.820 0.189 0.000 2.606 45 A HA 0.704 5.025 4.320 0.001 0.000 0.293 45 A C -1.243 176.448 177.584 0.179 0.000 1.082 45 A CA -0.213 51.839 52.037 0.024 0.000 0.685 45 A CB 1.188 20.132 19.000 -0.093 0.000 1.284 45 A HN 0.124 nan 8.150 nan 0.000 0.408 46 S N -0.916 114.848 115.700 0.107 0.000 2.533 46 S HA 0.813 5.284 4.470 0.001 0.000 0.271 46 S C -0.266 174.345 174.600 0.018 0.000 1.143 46 S CA 0.281 58.553 58.200 0.121 0.000 0.891 46 S CB 1.574 64.916 63.200 0.238 0.000 1.105 46 S HN 2.238 nan 8.310 nan 0.000 0.468 47 G N 2.120 110.881 108.800 -0.065 0.000 2.749 47 G HA2 0.708 4.668 3.960 0.001 0.000 0.300 47 G HA3 0.708 4.668 3.960 0.001 0.000 0.300 47 G C -2.054 172.774 174.900 -0.121 0.000 1.352 47 G CA -0.648 44.409 45.100 -0.070 0.000 0.789 47 G HN 0.639 nan 8.290 nan 0.000 0.509 48 K N 0.405 120.746 120.400 -0.098 0.000 2.513 48 K HA 0.522 4.843 4.320 0.001 0.000 0.251 48 K C -0.206 176.312 176.600 -0.136 0.000 0.939 48 K CA -0.622 55.602 56.287 -0.106 0.000 0.793 48 K CB 2.131 34.598 32.500 -0.054 0.000 1.241 48 K HN 0.803 nan 8.250 nan 0.000 0.431 49 T N -0.371 114.091 114.554 -0.153 0.000 2.919 49 T HA 0.147 4.498 4.350 0.001 0.000 0.302 49 T C 0.761 175.349 174.700 -0.186 0.000 1.031 49 T CA -0.503 61.484 62.100 -0.187 0.000 1.127 49 T CB 1.113 69.874 68.868 -0.179 0.000 0.952 49 T HN 0.520 nan 8.240 nan 0.000 0.540 50 S N 1.885 117.422 115.700 -0.272 0.000 2.625 50 S HA 0.133 4.604 4.470 0.001 0.000 0.262 50 S C 1.470 176.004 174.600 -0.109 0.000 1.223 50 S CA -0.187 57.887 58.200 -0.209 0.000 0.993 50 S CB 0.379 63.364 63.200 -0.358 0.000 1.051 50 S HN 0.897 nan 8.310 nan 0.000 0.562 51 E N 0.420 120.589 120.200 -0.052 0.000 2.401 51 E HA -0.112 4.238 4.350 0.001 0.000 0.199 51 E C 1.408 177.983 176.600 -0.042 0.000 1.023 51 E CA 1.304 57.685 56.400 -0.030 0.000 0.859 51 E CB -0.620 29.076 29.700 -0.006 0.000 0.780 51 E HN 0.638 nan 8.360 nan 0.000 0.523 52 S N -0.801 114.860 115.700 -0.065 0.000 2.556 52 S HA 0.413 4.883 4.470 0.001 0.000 0.216 52 S C 1.543 176.096 174.600 -0.077 0.000 0.970 52 S CA 0.131 58.295 58.200 -0.060 0.000 0.912 52 S CB 0.653 63.821 63.200 -0.054 0.000 0.790 52 S HN 0.505 nan 8.310 nan 0.000 0.504 53 G N 0.605 109.343 108.800 -0.103 0.000 2.238 53 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 53 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 53 G C -0.213 174.603 174.900 -0.140 0.000 0.996 53 G CA -0.074 44.954 45.100 -0.119 0.000 0.632 53 G HN 0.520 nan 8.290 nan 0.000 0.503 54 E N 1.271 121.383 120.200 -0.147 0.000 2.171 54 E HA 0.481 4.831 4.350 0.001 0.000 0.271 54 E C -2.487 173.980 176.600 -0.221 0.000 0.916 54 E CA -2.172 54.133 56.400 -0.159 0.000 0.774 54 E CB 2.332 31.956 29.700 -0.127 0.000 1.128 54 E HN 0.084 nan 8.360 nan 0.000 0.403 55 P HA -0.027 nan 4.420 nan 0.000 0.270 55 P C -0.122 177.039 177.300 -0.231 0.000 1.227 55 P CA 0.327 63.295 63.100 -0.219 0.000 0.788 55 P CB 0.717 32.342 31.700 -0.124 0.000 0.926 56 H N -0.185 118.856 119.070 -0.047 0.000 2.648 56 H HA 0.166 4.723 4.556 0.001 0.000 0.306 56 H C 1.016 176.318 175.328 -0.043 0.000 1.027 56 H CA 1.792 57.816 56.048 -0.041 0.000 1.201 56 H CB -0.642 29.100 29.762 -0.034 0.000 1.496 56 H HN 0.496 nan 8.280 nan 0.000 0.669 57 G N -0.234 108.626 108.800 0.100 0.000 2.728 57 G HA2 0.330 4.290 3.960 0.001 0.000 0.296 57 G HA3 0.330 4.290 3.960 0.001 0.000 0.296 57 G C 0.347 175.247 174.900 0.001 0.000 1.401 57 G CA -0.383 44.732 45.100 0.025 0.000 1.007 57 G HN 0.206 nan 8.290 nan 0.000 0.527 58 L N 1.163 122.373 121.223 -0.021 0.000 2.005 58 L HA 0.069 4.409 4.340 0.001 0.000 0.207 58 L C 1.489 178.336 176.870 -0.039 0.000 1.072 58 L CA 1.721 56.548 54.840 -0.022 0.000 0.744 58 L CB -0.487 41.564 42.059 -0.012 0.000 0.895 58 L HN 0.618 nan 8.230 nan 0.000 0.433 59 T N -3.373 111.165 114.554 -0.028 0.000 2.778 59 T HA 0.477 4.828 4.350 0.001 0.000 0.293 59 T C -0.352 174.358 174.700 0.017 0.000 1.144 59 T CA -0.705 61.397 62.100 0.005 0.000 1.010 59 T CB 2.047 71.025 68.868 0.183 0.000 1.325 59 T HN 0.114 nan 8.240 nan 0.000 0.515 60 T N -1.524 113.072 114.554 0.071 0.000 2.885 60 T HA 0.520 4.870 4.350 0.001 0.000 0.285 60 T C 0.759 175.551 174.700 0.154 0.000 1.019 60 T CA -0.816 61.330 62.100 0.078 0.000 1.010 60 T CB 2.000 70.906 68.868 0.064 0.000 1.022 60 T HN 0.602 nan 8.240 nan 0.000 0.466 61 E N 0.493 120.765 120.200 0.120 0.000 2.187 61 E HA -0.209 4.142 4.350 0.001 0.000 0.199 61 E C 1.810 178.515 176.600 0.175 0.000 1.004 61 E CA 1.585 58.076 56.400 0.152 0.000 0.813 61 E CB 0.033 29.790 29.700 0.093 0.000 0.736 61 E HN 0.824 nan 8.360 nan 0.000 0.468 62 E N -0.413 119.872 120.200 0.142 0.000 2.170 62 E HA -0.107 4.244 4.350 0.001 0.000 0.191 62 E C 1.524 178.221 176.600 0.162 0.000 0.981 62 E CA 0.511 56.987 56.400 0.127 0.000 0.830 62 E CB 0.203 29.956 29.700 0.088 0.000 0.775 62 E HN 0.232 nan 8.360 nan 0.000 0.470 63 E N -0.468 119.856 120.200 0.208 0.000 2.276 63 E HA -0.025 4.326 4.350 0.001 0.000 0.193 63 E C -0.111 176.757 176.600 0.446 0.000 0.983 63 E CA -0.192 56.372 56.400 0.273 0.000 0.861 63 E CB 0.204 30.027 29.700 0.205 0.000 0.817 63 E HN 0.019 nan 8.360 nan 0.000 0.485 64 F N 2.762 122.876 119.950 0.273 0.000 2.556 64 F HA 0.058 4.585 4.527 0.001 0.000 0.344 64 F C 0.147 176.078 175.800 0.218 0.000 1.255 64 F CA -0.827 57.333 58.000 0.266 0.000 1.091 64 F CB -0.216 38.889 39.000 0.176 0.000 1.325 64 F HN -0.294 nan 8.300 nan 0.000 0.627 65 V N 2.300 122.238 119.914 0.039 0.000 3.234 65 V HA 0.512 4.633 4.120 0.001 0.000 0.317 65 V C 0.039 176.062 176.094 -0.119 0.000 1.081 65 V CA -1.150 61.141 62.300 -0.015 0.000 1.037 65 V CB 1.256 33.097 31.823 0.030 0.000 1.148 65 V HN 0.598 nan 8.190 nan 0.000 0.453 66 E N 0.685 120.838 120.200 -0.079 0.000 2.398 66 E HA 0.538 4.888 4.350 0.001 0.000 0.263 66 E C 0.035 176.523 176.600 -0.187 0.000 1.046 66 E CA 0.793 57.139 56.400 -0.091 0.000 0.908 66 E CB 0.398 30.068 29.700 -0.050 0.000 0.963 66 E HN 1.539 nan 8.360 nan 0.000 0.431 67 G N 2.273 110.908 108.800 -0.276 0.000 2.320 67 G HA2 0.230 4.190 3.960 0.001 0.000 0.297 67 G HA3 0.230 4.190 3.960 0.001 0.000 0.297 67 G C -1.330 173.177 174.900 -0.656 0.000 1.344 67 G CA -0.857 43.931 45.100 -0.520 0.000 0.851 67 G HN 0.556 nan 8.290 nan 0.000 0.567 68 I N 0.973 121.155 120.570 -0.646 0.000 2.325 68 I HA 0.417 4.588 4.170 0.001 0.000 0.291 68 I C -0.781 174.968 176.117 -0.614 0.000 1.019 68 I CA -0.493 60.526 61.300 -0.467 0.000 1.302 68 I CB 0.826 38.682 38.000 -0.240 0.000 1.401 68 I HN 0.368 nan 8.210 nan 0.000 0.485 69 Y N 5.032 125.070 120.300 -0.437 0.000 2.409 69 Y HA 0.453 5.003 4.550 0.001 0.000 0.339 69 Y C 0.047 175.737 175.900 -0.351 0.000 1.033 69 Y CA -0.971 56.868 58.100 -0.435 0.000 1.094 69 Y CB 1.684 39.584 38.460 -0.933 0.000 1.210 69 Y HN 0.375 nan 8.280 nan 0.000 0.456 70 K N 2.080 122.399 120.400 -0.135 0.000 2.367 70 K HA 0.615 4.936 4.320 0.001 0.000 0.263 70 K C -1.909 174.523 176.600 -0.279 0.000 1.000 70 K CA -0.425 55.644 56.287 -0.363 0.000 0.891 70 K CB 0.830 32.720 32.500 -1.016 0.000 1.117 70 K HN 0.523 nan 8.250 nan 0.000 0.443 71 V N 4.822 124.682 119.914 -0.091 0.000 2.348 71 V HA 0.204 4.325 4.120 0.001 0.000 0.270 71 V C -0.262 175.703 176.094 -0.215 0.000 1.037 71 V CA -0.437 61.805 62.300 -0.098 0.000 0.872 71 V CB 1.036 32.890 31.823 0.052 0.000 1.002 71 V HN 0.802 nan 8.190 nan 0.000 0.464 72 E N 5.644 125.642 120.200 -0.338 0.000 2.171 72 E HA 0.504 4.855 4.350 0.001 0.000 0.271 72 E C -1.287 175.203 176.600 -0.184 0.000 0.916 72 E CA -0.696 55.533 56.400 -0.285 0.000 0.774 72 E CB 1.599 31.037 29.700 -0.437 0.000 1.128 72 E HN 0.603 nan 8.360 nan 0.000 0.403 73 I N 3.552 124.040 120.570 -0.137 0.000 2.339 73 I HA 0.105 4.275 4.170 0.001 0.000 0.290 73 I C 0.079 176.149 176.117 -0.077 0.000 0.994 73 I CA -0.580 60.635 61.300 -0.143 0.000 1.191 73 I CB 1.342 39.231 38.000 -0.184 0.000 1.343 73 I HN 0.387 nan 8.210 nan 0.000 0.458 74 D N 5.134 125.492 120.400 -0.070 0.000 2.508 74 D HA 0.015 4.655 4.640 0.001 0.000 0.224 74 D C 1.414 177.712 176.300 -0.004 0.000 1.171 74 D CA 0.051 54.054 54.000 0.005 0.000 1.006 74 D CB 0.760 41.578 40.800 0.028 0.000 1.073 74 D HN 0.714 nan 8.370 nan 0.000 0.513 75 T N 0.339 114.908 114.554 0.024 0.000 2.770 75 T HA -0.134 4.217 4.350 0.001 0.000 0.263 75 T C 1.831 176.628 174.700 0.162 0.000 1.039 75 T CA 0.771 62.907 62.100 0.060 0.000 1.142 75 T CB 0.002 68.955 68.868 0.141 0.000 0.868 75 T HN 0.230 nan 8.240 nan 0.000 0.435 76 K N 0.765 121.274 120.400 0.181 0.000 2.089 76 K HA -0.136 4.185 4.320 0.001 0.000 0.210 76 K C 2.626 179.308 176.600 0.137 0.000 1.048 76 K CA 1.768 58.168 56.287 0.190 0.000 0.926 76 K CB -0.400 32.176 32.500 0.127 0.000 0.714 76 K HN 0.390 nan 8.250 nan 0.000 0.448 77 S N -0.229 115.521 115.700 0.083 0.000 2.382 77 S HA -0.161 4.310 4.470 0.001 0.000 0.228 77 S C 1.558 176.152 174.600 -0.010 0.000 1.027 77 S CA 1.145 59.370 58.200 0.041 0.000 0.991 77 S CB -0.396 62.828 63.200 0.039 0.000 0.823 77 S HN 0.402 nan 8.310 nan 0.000 0.469 78 Y N 0.809 120.989 120.300 -0.200 0.000 2.145 78 Y HA -0.180 4.371 4.550 0.001 0.000 0.286 78 Y C 1.776 177.433 175.900 -0.405 0.000 1.145 78 Y CA 1.396 59.268 58.100 -0.379 0.000 1.148 78 Y CB -0.432 37.676 38.460 -0.587 0.000 0.981 78 Y HN 0.293 nan 8.280 nan 0.000 0.507 79 W N 0.435 121.748 121.300 0.022 0.000 2.443 79 W HA -0.007 4.654 4.660 0.001 0.000 0.296 79 W C 2.420 178.905 176.519 -0.057 0.000 1.202 79 W CA 0.869 58.197 57.345 -0.028 0.000 1.312 79 W CB -0.372 29.126 29.460 0.063 0.000 1.120 79 W HN -0.222 nan 8.180 nan 0.000 0.536 80 K N 0.422 120.905 120.400 0.139 0.000 2.063 80 K HA -0.163 4.157 4.320 0.001 0.000 0.208 80 K C 2.071 178.676 176.600 0.010 0.000 1.048 80 K CA 1.562 57.897 56.287 0.079 0.000 0.928 80 K CB -0.530 32.008 32.500 0.064 0.000 0.713 80 K HN 0.130 nan 8.250 nan 0.000 0.442 81 A N 0.567 123.351 122.820 -0.060 0.000 2.239 81 A HA -0.041 4.280 4.320 0.001 0.000 0.209 81 A C 1.261 178.787 177.584 -0.098 0.000 1.171 81 A CA 0.862 52.849 52.037 -0.082 0.000 0.768 81 A CB 0.003 18.935 19.000 -0.112 0.000 0.790 81 A HN 0.090 nan 8.150 nan 0.000 0.478 82 L N -2.089 119.079 121.223 -0.091 0.000 2.808 82 L HA 0.345 4.685 4.340 0.001 0.000 0.246 82 L C 1.535 178.417 176.870 0.020 0.000 1.153 82 L CA 0.941 55.745 54.840 -0.059 0.000 0.956 82 L CB -1.111 40.905 42.059 -0.072 0.000 1.270 82 L HN 0.535 nan 8.230 nan 0.000 0.528 83 G N -0.067 108.755 108.800 0.036 0.000 2.213 83 G HA2 -0.213 3.748 3.960 0.001 0.000 0.236 83 G HA3 -0.213 3.748 3.960 0.001 0.000 0.236 83 G C 0.403 175.353 174.900 0.084 0.000 0.991 83 G CA -0.253 44.878 45.100 0.052 0.000 0.629 83 G HN 0.166 nan 8.290 nan 0.000 0.517 84 I N 1.799 122.450 120.570 0.135 0.000 2.428 84 I HA 0.480 4.651 4.170 0.001 0.000 0.289 84 I C 0.316 176.532 176.117 0.166 0.000 1.019 84 I CA -0.070 61.328 61.300 0.162 0.000 1.351 84 I CB 1.396 39.550 38.000 0.258 0.000 1.412 84 I HN 0.044 nan 8.210 nan 0.000 0.513 85 S N 7.699 123.472 115.700 0.122 0.000 2.420 85 S HA 0.447 4.918 4.470 0.001 0.000 0.313 85 S C -2.042 172.591 174.600 0.056 0.000 1.079 85 S CA -1.056 57.205 58.200 0.101 0.000 1.104 85 S CB 1.001 64.252 63.200 0.086 0.000 0.969 85 S HN 0.467 nan 8.310 nan 0.000 0.471 86 P HA 0.282 nan 4.420 nan 0.000 0.278 86 P C 0.516 177.630 177.300 -0.311 0.000 1.266 86 P CA -0.668 62.319 63.100 -0.188 0.000 0.807 86 P CB 0.677 32.421 31.700 0.073 0.000 1.094 87 F N 0.832 120.284 119.950 -0.829 0.000 2.094 87 F HA 0.012 4.540 4.527 0.001 0.000 0.291 87 F C 0.907 176.444 175.800 -0.439 0.000 1.109 87 F CA 0.997 58.534 58.000 -0.773 0.000 1.221 87 F CB -0.959 37.334 39.000 -1.179 0.000 1.014 87 F HN 0.282 nan 8.300 nan 0.000 0.473 88 H N 0.975 119.885 119.070 -0.267 0.000 2.582 88 H HA 0.152 4.708 4.556 0.001 0.000 0.345 88 H C 1.202 176.422 175.328 -0.180 0.000 1.104 88 H CA -0.043 55.837 56.048 -0.280 0.000 1.390 88 H CB 0.526 30.251 29.762 -0.062 0.000 1.461 88 H HN 0.134 nan 8.280 nan 0.000 0.551 89 E N 1.791 121.926 120.200 -0.108 0.000 2.150 89 E HA -0.083 4.268 4.350 0.001 0.000 0.193 89 E C 0.142 176.805 176.600 0.105 0.000 0.985 89 E CA 1.271 57.672 56.400 0.001 0.000 0.814 89 E CB -0.142 29.586 29.700 0.046 0.000 0.752 89 E HN 0.891 nan 8.360 nan 0.000 0.466 90 H N -3.180 115.897 119.070 0.012 0.000 2.868 90 H HA 0.610 5.167 4.556 0.001 0.000 0.278 90 H C -1.634 173.585 175.328 -0.182 0.000 1.454 90 H CA -0.563 55.449 56.048 -0.059 0.000 1.145 90 H CB 0.577 30.308 29.762 -0.051 0.000 1.808 90 H HN -0.018 nan 8.280 nan 0.000 0.500 91 A N 0.905 123.631 122.820 -0.156 0.000 2.331 91 A HA 0.598 4.918 4.320 0.001 0.000 0.320 91 A C -0.703 176.824 177.584 -0.096 0.000 1.138 91 A CA -0.451 51.290 52.037 -0.495 0.000 0.790 91 A CB 1.312 19.826 19.000 -0.809 0.000 1.206 91 A HN 0.786 nan 8.150 nan 0.000 0.470 92 E N 1.996 122.176 120.200 -0.032 0.000 2.256 92 E HA 0.600 4.951 4.350 0.001 0.000 0.267 92 E C -2.009 174.611 176.600 0.033 0.000 0.892 92 E CA -0.619 55.785 56.400 0.007 0.000 0.775 92 E CB 1.957 31.693 29.700 0.060 0.000 1.207 92 E HN 0.348 nan 8.360 nan 0.000 0.420 93 V N 3.425 123.357 119.914 0.030 0.000 2.380 93 V HA 0.269 4.390 4.120 0.001 0.000 0.286 93 V C -0.347 175.866 176.094 0.198 0.000 1.015 93 V CA -0.939 61.431 62.300 0.117 0.000 0.834 93 V CB 1.318 33.196 31.823 0.092 0.000 1.009 93 V HN 0.536 nan 8.190 nan 0.000 0.428 94 V N 7.779 127.803 119.914 0.184 0.000 2.398 94 V HA 0.846 4.967 4.120 0.001 0.000 0.286 94 V C -0.786 175.472 176.094 0.273 0.000 1.026 94 V CA -0.247 62.158 62.300 0.175 0.000 0.868 94 V CB 1.141 33.036 31.823 0.120 0.000 0.982 94 V HN 0.738 nan 8.190 nan 0.000 0.443 95 F N 2.698 122.687 119.950 0.064 0.000 2.643 95 F HA 0.815 5.343 4.527 0.001 0.000 0.314 95 F C -0.384 175.437 175.800 0.035 0.000 1.096 95 F CA -0.895 57.122 58.000 0.028 0.000 0.953 95 F CB 1.341 40.321 39.000 -0.032 0.000 1.345 95 F HN 0.307 nan 8.300 nan 0.000 0.468 96 T N 1.981 116.560 114.554 0.042 0.000 2.799 96 T HA 0.749 5.099 4.350 0.001 0.000 0.286 96 T C -0.323 174.393 174.700 0.025 0.000 0.973 96 T CA -0.110 61.958 62.100 -0.053 0.000 1.035 96 T CB 1.049 69.912 68.868 -0.009 0.000 0.932 96 T HN 0.940 nan 8.240 nan 0.000 0.469 97 A N 2.980 125.798 122.820 -0.003 0.000 2.384 97 A HA 0.689 5.010 4.320 0.001 0.000 0.312 97 A C 0.630 178.301 177.584 0.146 0.000 1.113 97 A CA -0.846 51.258 52.037 0.111 0.000 0.779 97 A CB 0.608 19.634 19.000 0.043 0.000 1.307 97 A HN 0.910 nan 8.150 nan 0.000 0.436 98 N N 0.419 119.337 118.700 0.363 0.000 2.693 98 N HA -0.214 4.526 4.740 0.001 0.000 0.249 98 N C 0.367 175.951 175.510 0.122 0.000 1.119 98 N CA 1.077 54.270 53.050 0.238 0.000 0.717 98 N CB -0.349 38.209 38.487 0.118 0.000 1.071 98 N HN 0.833 nan 8.380 nan 0.000 0.555 99 D N 0.494 120.962 120.400 0.114 0.000 2.108 99 D HA -0.081 4.559 4.640 0.001 0.000 0.190 99 D C 1.283 177.618 176.300 0.059 0.000 0.995 99 D CA 1.399 55.438 54.000 0.066 0.000 0.834 99 D CB -0.040 40.815 40.800 0.093 0.000 0.967 99 D HN 0.210 nan 8.370 nan 0.000 0.446 100 S N -0.704 115.043 115.700 0.078 0.000 2.603 100 S HA 0.363 4.834 4.470 0.001 0.000 0.220 100 S C 0.639 175.275 174.600 0.059 0.000 0.967 100 S CA 0.482 58.721 58.200 0.064 0.000 0.920 100 S CB 0.417 63.663 63.200 0.077 0.000 0.773 100 S HN 0.625 nan 8.310 nan 0.000 0.529 101 G N 1.925 110.767 108.800 0.069 0.000 2.381 101 G HA2 -0.009 3.951 3.960 0.001 0.000 0.672 101 G HA3 -0.009 3.951 3.960 0.001 0.000 0.672 101 G C -3.462 171.488 174.900 0.084 0.000 1.324 101 G CA -1.272 43.864 45.100 0.062 0.000 0.975 101 G HN -0.046 nan 8.290 nan 0.000 0.593 102 P HA 0.405 nan 4.420 nan 0.000 0.266 102 P C -0.214 177.105 177.300 0.031 0.000 1.215 102 P CA 0.443 63.592 63.100 0.083 0.000 0.763 102 P CB 0.753 32.490 31.700 0.061 0.000 0.806 103 R N 2.331 122.824 120.500 -0.012 0.000 2.869 103 R HA 0.559 4.899 4.340 0.001 0.000 0.263 103 R C 0.066 176.161 176.300 -0.342 0.000 1.066 103 R CA -0.825 55.150 56.100 -0.207 0.000 0.960 103 R CB 1.595 31.708 30.300 -0.312 0.000 1.221 103 R HN 0.314 nan 8.270 nan 0.000 0.474 104 R N 1.155 121.422 120.500 -0.388 0.000 2.295 104 R HA 0.364 4.704 4.340 0.001 0.000 0.324 104 R C -1.011 175.003 176.300 -0.476 0.000 0.968 104 R CA -0.549 55.352 56.100 -0.332 0.000 0.837 104 R CB 1.047 31.248 30.300 -0.165 0.000 1.133 104 R HN 0.472 nan 8.270 nan 0.000 0.450 105 Y N 0.729 121.001 120.300 -0.047 0.000 2.330 105 Y HA 0.277 4.828 4.550 0.001 0.000 0.336 105 Y C 0.589 176.399 175.900 -0.149 0.000 1.036 105 Y CA -0.412 57.629 58.100 -0.098 0.000 1.125 105 Y CB 2.055 40.440 38.460 -0.124 0.000 1.194 105 Y HN 0.355 nan 8.280 nan 0.000 0.469 106 T N 5.220 119.775 114.554 0.002 0.000 2.809 106 T HA 0.539 4.890 4.350 0.001 0.000 0.284 106 T C -0.461 174.196 174.700 -0.071 0.000 0.992 106 T CA -0.586 61.485 62.100 -0.048 0.000 0.957 106 T CB 0.445 69.283 68.868 -0.050 0.000 0.942 106 T HN 0.320 nan 8.240 nan 0.000 0.439 107 I N 2.695 123.205 120.570 -0.100 0.000 2.412 107 I HA 0.663 4.834 4.170 0.001 0.000 0.296 107 I C 0.222 176.290 176.117 -0.081 0.000 0.987 107 I CA -1.011 60.218 61.300 -0.119 0.000 1.180 107 I CB 1.494 39.400 38.000 -0.156 0.000 1.340 107 I HN 0.635 nan 8.210 nan 0.000 0.455 108 A N 5.124 127.908 122.820 -0.060 0.000 2.318 108 A HA 0.858 5.179 4.320 0.001 0.000 0.317 108 A C -0.428 177.138 177.584 -0.028 0.000 1.159 108 A CA -0.485 51.524 52.037 -0.046 0.000 0.799 108 A CB 1.366 20.348 19.000 -0.031 0.000 1.194 108 A HN 0.841 nan 8.150 nan 0.000 0.479 109 A N 2.329 125.128 122.820 -0.036 0.000 2.365 109 A HA 0.756 5.076 4.320 0.001 0.000 0.318 109 A C -0.972 176.616 177.584 0.008 0.000 1.091 109 A CA -0.470 51.565 52.037 -0.003 0.000 0.763 109 A CB 1.133 20.107 19.000 -0.044 0.000 1.248 109 A HN 0.954 nan 8.150 nan 0.000 0.442 110 L N 2.855 124.114 121.223 0.061 0.000 2.325 110 L HA 0.478 4.819 4.340 0.001 0.000 0.281 110 L C -1.621 175.334 176.870 0.142 0.000 1.004 110 L CA -0.772 54.112 54.840 0.075 0.000 0.823 110 L CB 1.322 43.431 42.059 0.084 0.000 1.236 110 L HN 0.617 nan 8.230 nan 0.000 0.415 111 L N 3.435 124.767 121.223 0.182 0.000 2.325 111 L HA 0.562 4.903 4.340 0.001 0.000 0.278 111 L C -0.080 177.084 176.870 0.490 0.000 1.023 111 L CA 0.093 55.157 54.840 0.373 0.000 0.811 111 L CB 1.848 44.108 42.059 0.336 0.000 1.249 111 L HN 0.501 nan 8.230 nan 0.000 0.431 112 S N 2.677 118.576 115.700 0.332 0.000 2.541 112 S HA 0.488 4.958 4.470 0.001 0.000 0.271 112 S C -2.041 172.259 174.600 -0.499 0.000 1.133 112 S CA -0.773 57.375 58.200 -0.086 0.000 0.876 112 S CB 2.032 65.245 63.200 0.022 0.000 1.105 112 S HN 0.364 nan 8.310 nan 0.000 0.470 113 P HA -0.145 nan 4.420 nan 0.000 0.217 113 P C 0.230 177.262 177.300 -0.447 0.000 1.158 113 P CA 1.770 64.344 63.100 -0.876 0.000 0.887 113 P CB 0.015 31.506 31.700 -0.347 0.000 0.792 114 Y N -2.142 118.072 120.300 -0.144 0.000 2.584 114 Y HA 0.476 5.026 4.550 0.001 0.000 0.254 114 Y C 0.905 176.887 175.900 0.136 0.000 1.177 114 Y CA -0.100 57.980 58.100 -0.034 0.000 1.216 114 Y CB 0.482 38.832 38.460 -0.183 0.000 1.172 114 Y HN -0.134 nan 8.280 nan 0.000 0.529 115 S N -0.193 115.686 115.700 0.298 0.000 2.570 115 S HA 0.662 5.132 4.470 0.001 0.000 0.270 115 S C -2.138 172.618 174.600 0.260 0.000 1.149 115 S CA -0.550 57.805 58.200 0.259 0.000 0.837 115 S CB 1.199 64.471 63.200 0.121 0.000 1.124 115 S HN 0.157 nan 8.310 nan 0.000 0.465 116 Y N -0.178 120.132 120.300 0.017 0.000 2.521 116 Y HA 0.784 5.335 4.550 0.001 0.000 0.332 116 Y C -1.319 174.565 175.900 -0.027 0.000 1.121 116 Y CA -0.860 57.229 58.100 -0.019 0.000 1.037 116 Y CB 0.784 39.172 38.460 -0.121 0.000 1.330 116 Y HN 0.464 nan 8.280 nan 0.000 0.452 117 S N 2.033 117.832 115.700 0.166 0.000 2.542 117 S HA 0.870 5.340 4.470 0.001 0.000 0.293 117 S C -1.096 173.587 174.600 0.137 0.000 1.089 117 S CA -0.898 57.333 58.200 0.051 0.000 0.961 117 S CB 2.042 65.253 63.200 0.019 0.000 1.062 117 S HN 0.753 nan 8.310 nan 0.000 0.483 118 T N 1.559 116.172 114.554 0.099 0.000 2.908 118 T HA 0.796 5.147 4.350 0.001 0.000 0.290 118 T C -0.735 173.977 174.700 0.020 0.000 1.034 118 T CA -0.735 61.409 62.100 0.074 0.000 1.010 118 T CB 1.785 70.699 68.868 0.076 0.000 1.068 118 T HN 0.561 nan 8.240 nan 0.000 0.481 119 T N 1.319 115.871 114.554 -0.003 0.000 2.916 119 T HA 0.735 5.086 4.350 0.001 0.000 0.305 119 T C -0.943 173.734 174.700 -0.037 0.000 1.119 119 T CA -0.748 61.344 62.100 -0.014 0.000 1.008 119 T CB 1.743 70.604 68.868 -0.011 0.000 1.129 119 T HN 0.881 nan 8.240 nan 0.000 0.480 120 A N 1.862 124.659 122.820 -0.038 0.000 2.330 120 A HA 0.812 5.132 4.320 0.001 0.000 0.327 120 A C -0.781 176.795 177.584 -0.013 0.000 1.155 120 A CA -0.647 51.359 52.037 -0.052 0.000 0.803 120 A CB 0.991 19.944 19.000 -0.077 0.000 1.208 120 A HN 0.668 nan 8.150 nan 0.000 0.477 121 V N 3.489 123.398 119.914 -0.009 0.000 2.376 121 V HA 0.396 4.517 4.120 0.001 0.000 0.287 121 V C -0.442 175.649 176.094 -0.004 0.000 1.015 121 V CA -0.422 61.873 62.300 -0.008 0.000 0.834 121 V CB 1.348 33.158 31.823 -0.022 0.000 1.001 121 V HN 0.668 nan 8.190 nan 0.000 0.428 122 V N 4.806 124.721 119.914 0.000 0.000 2.483 122 V HA 0.823 4.944 4.120 0.001 0.000 0.295 122 V C 0.315 176.360 176.094 -0.082 0.000 1.035 122 V CA -0.218 62.053 62.300 -0.048 0.000 0.896 122 V CB 1.999 33.851 31.823 0.048 0.000 0.986 122 V HN 1.022 nan 8.190 nan 0.000 0.447 123 T N -0.035 114.426 114.554 -0.154 0.000 2.812 123 T HA 0.420 4.770 4.350 0.001 0.000 0.294 123 T C 0.198 174.826 174.700 -0.120 0.000 1.159 123 T CA -0.456 61.579 62.100 -0.108 0.000 1.008 123 T CB 2.369 71.185 68.868 -0.086 0.000 1.289 123 T HN 0.554 nan 8.240 nan 0.000 0.514 124 N N -0.240 118.417 118.700 -0.072 0.000 2.677 124 N HA 0.208 4.949 4.740 0.001 0.000 0.242 124 N C -1.612 173.874 175.510 -0.041 0.000 1.044 124 N CA -0.222 52.798 53.050 -0.050 0.000 0.934 124 N CB -0.592 37.878 38.487 -0.028 0.000 1.595 124 N HN 0.512 nan 8.380 nan 0.000 0.459 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 125 P CB 0.000 31.687 31.700 -0.021 0.000 0.726