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 2dxb_1_P DATA FIRST_RESID 8 DATA SEQUENCE PVWDRTHHAK MATGIGDPQC FKGMAGKSKF NVGDRVRIKD LPDLFYTRTM DATA SEQUENCE TYTRGATGTI VRLVYESPAA EDEAFGNEEN VEWFYSIVFA QKDLWPEYSD DATA SEQUENCE TFANDTLETE IPERYLEKA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.164 177.300 -0.227 0.000 1.155 8 P CA 0.000 62.987 63.100 -0.188 0.000 0.800 8 P CB 0.000 31.587 31.700 -0.188 0.000 0.726 9 V N 1.898 121.639 119.914 -0.290 0.000 2.472 9 V HA 0.472 4.592 4.120 -0.000 0.000 0.290 9 V C -0.556 175.337 176.094 -0.335 0.000 1.037 9 V CA -0.222 61.965 62.300 -0.187 0.000 0.908 9 V CB 1.713 33.484 31.823 -0.086 0.000 0.985 9 V HN 0.514 nan 8.190 nan 0.000 0.454 10 W N 2.152 123.456 121.300 0.006 0.000 2.376 10 W HA 0.398 5.058 4.660 -0.000 0.000 0.312 10 W C 0.200 176.730 176.519 0.018 0.000 1.060 10 W CA -0.592 56.759 57.345 0.010 0.000 1.221 10 W CB 0.788 30.252 29.460 0.007 0.000 1.281 10 W HN 0.477 nan 8.180 nan 0.000 0.456 11 D N 3.320 123.841 120.400 0.202 0.000 2.342 11 D HA 0.041 4.681 4.640 -0.000 0.000 0.260 11 D C 0.944 177.363 176.300 0.198 0.000 1.278 11 D CA 0.363 54.457 54.000 0.156 0.000 0.910 11 D CB 0.700 41.568 40.800 0.112 0.000 1.079 11 D HN 0.443 nan 8.370 nan 0.000 0.496 12 R N 1.422 122.018 120.500 0.161 0.000 2.300 12 R HA 0.010 4.350 4.340 -0.000 0.000 0.199 12 R C 1.616 177.987 176.300 0.117 0.000 0.920 12 R CA 0.657 56.836 56.100 0.133 0.000 1.046 12 R CB 0.409 30.767 30.300 0.097 0.000 0.984 12 R HN 0.443 nan 8.270 nan 0.000 0.493 13 T N -3.399 111.227 114.554 0.120 0.000 3.022 13 T HA -0.020 4.330 4.350 -0.000 0.000 0.250 13 T C 1.505 176.266 174.700 0.101 0.000 1.060 13 T CA 0.147 62.301 62.100 0.090 0.000 1.013 13 T CB -0.021 68.885 68.868 0.063 0.000 0.982 13 T HN 0.202 nan 8.240 nan 0.000 0.508 14 H N 1.547 120.661 119.070 0.074 0.000 2.265 14 H HA -0.187 4.369 4.556 -0.000 0.000 0.295 14 H C 2.206 177.577 175.328 0.073 0.000 1.084 14 H CA 2.533 58.624 56.048 0.071 0.000 1.261 14 H CB -0.781 29.037 29.762 0.094 0.000 1.360 14 H HN 0.560 nan 8.280 nan 0.000 0.487 15 H N -0.216 118.758 119.070 -0.159 0.000 2.319 15 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 15 H C 2.246 177.457 175.328 -0.195 0.000 1.092 15 H CA 2.279 58.203 56.048 -0.206 0.000 1.302 15 H CB -0.690 29.050 29.762 -0.036 0.000 1.373 15 H HN 0.482 nan 8.280 nan 0.000 0.497 16 A N 0.761 123.519 122.820 -0.103 0.000 1.902 16 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 16 A C 2.264 179.737 177.584 -0.185 0.000 1.181 16 A CA 1.859 53.813 52.037 -0.138 0.000 0.623 16 A CB -0.391 18.588 19.000 -0.035 0.000 0.818 16 A HN 0.511 nan 8.150 nan 0.000 0.443 17 K N -1.090 119.215 120.400 -0.159 0.000 2.148 17 K HA -0.082 4.237 4.320 -0.000 0.000 0.204 17 K C 2.104 178.579 176.600 -0.207 0.000 1.050 17 K CA 1.569 57.770 56.287 -0.142 0.000 0.942 17 K CB -0.233 32.218 32.500 -0.080 0.000 0.724 17 K HN 0.703 nan 8.250 nan 0.000 0.446 18 M N -0.361 119.038 119.600 -0.335 0.000 2.287 18 M HA 0.016 4.496 4.480 -0.000 0.000 0.266 18 M C 1.771 177.836 176.300 -0.392 0.000 1.079 18 M CA 1.397 56.474 55.300 -0.371 0.000 1.146 18 M CB 0.230 32.520 32.600 -0.516 0.000 1.374 18 M HN 0.056 nan 8.290 nan 0.000 0.435 19 A N -0.281 122.259 122.820 -0.468 0.000 2.197 19 A HA 0.220 4.540 4.320 -0.000 0.000 0.210 19 A C 0.814 178.229 177.584 -0.281 0.000 1.180 19 A CA 0.086 51.862 52.037 -0.436 0.000 0.846 19 A CB -0.432 18.197 19.000 -0.618 0.000 0.884 19 A HN 0.420 nan 8.150 nan 0.000 0.487 20 T N 0.754 115.172 114.554 -0.228 0.000 2.871 20 T HA 0.386 4.736 4.350 -0.000 0.000 0.296 20 T C 1.428 176.053 174.700 -0.124 0.000 0.998 20 T CA 1.253 63.264 62.100 -0.149 0.000 1.162 20 T CB 0.484 69.283 68.868 -0.114 0.000 0.947 20 T HN 1.334 nan 8.240 nan 0.000 0.536 21 G N 2.781 111.521 108.800 -0.101 0.000 2.184 21 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 21 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 21 G C 0.725 175.571 174.900 -0.091 0.000 0.975 21 G CA 0.294 45.345 45.100 -0.083 0.000 0.642 21 G HN 0.627 nan 8.290 nan 0.000 0.536 22 I N -0.078 120.419 120.570 -0.122 0.000 3.570 22 I HA 0.458 4.628 4.170 -0.000 0.000 0.270 22 I C 1.623 177.658 176.117 -0.137 0.000 1.162 22 I CA 1.796 63.017 61.300 -0.131 0.000 1.413 22 I CB -0.862 37.036 38.000 -0.170 0.000 1.437 22 I HN 1.418 nan 8.210 nan 0.000 0.457 23 G N 1.822 110.521 108.800 -0.168 0.000 2.603 23 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 23 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 23 G C -1.303 173.479 174.900 -0.197 0.000 1.286 23 G CA -0.509 44.499 45.100 -0.153 0.000 0.871 23 G HN 0.231 nan 8.290 nan 0.000 0.568 24 D N 0.163 120.475 120.400 -0.146 0.000 2.502 24 D HA 0.629 5.269 4.640 -0.000 0.000 0.249 24 D C -1.018 175.195 176.300 -0.145 0.000 1.092 24 D CA -1.633 52.295 54.000 -0.121 0.000 0.839 24 D CB 2.016 42.817 40.800 0.002 0.000 1.264 24 D HN 0.216 nan 8.370 nan 0.000 0.511 25 P HA 0.089 nan 4.420 nan 0.000 0.257 25 P C 0.495 177.753 177.300 -0.070 0.000 1.325 25 P CA 0.120 63.180 63.100 -0.067 0.000 0.850 25 P CB 0.703 32.256 31.700 -0.244 0.000 1.324 26 Q N 0.128 119.849 119.800 -0.131 0.000 2.234 26 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 26 Q C 2.198 178.094 176.000 -0.174 0.000 0.980 26 Q CA 1.948 57.684 55.803 -0.111 0.000 0.869 26 Q CB -1.251 27.427 28.738 -0.100 0.000 0.912 26 Q HN 0.529 nan 8.270 nan 0.000 0.436 27 C N -1.615 117.482 119.300 -0.339 0.000 2.472 27 C HA 0.073 4.533 4.460 -0.000 0.000 0.278 27 C C 1.459 176.137 174.990 -0.521 0.000 1.447 27 C CA -0.366 58.363 59.018 -0.482 0.000 1.773 27 C CB -1.299 26.034 27.740 -0.679 0.000 1.793 27 C HN 0.246 nan 8.230 nan 0.000 0.544 28 F N 0.804 120.705 119.950 -0.082 0.000 2.678 28 F HA 0.341 4.867 4.527 -0.000 0.000 0.305 28 F C 1.283 177.021 175.800 -0.103 0.000 1.090 28 F CA -0.700 57.255 58.000 -0.074 0.000 1.272 28 F CB -0.375 38.584 39.000 -0.068 0.000 1.060 28 F HN 0.074 nan 8.300 nan 0.000 0.576 29 K N 0.666 121.078 120.400 0.020 0.000 2.550 29 K HA 0.193 4.512 4.320 -0.000 0.000 0.280 29 K C 1.425 178.009 176.600 -0.026 0.000 0.987 29 K CA 1.199 57.468 56.287 -0.031 0.000 1.048 29 K CB 0.048 32.536 32.500 -0.019 0.000 0.879 29 K HN 0.457 nan 8.250 nan 0.000 0.491 30 G N 3.785 112.549 108.800 -0.059 0.000 2.212 30 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.266 30 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.266 30 G C 0.744 175.643 174.900 -0.002 0.000 0.978 30 G CA 0.689 45.790 45.100 0.001 0.000 0.632 30 G HN 0.671 nan 8.290 nan 0.000 0.537 31 M N 0.299 119.886 119.600 -0.022 0.000 2.562 31 M HA 0.289 4.769 4.480 -0.000 0.000 0.257 31 M C 2.576 178.867 176.300 -0.016 0.000 1.099 31 M CA 1.327 56.635 55.300 0.013 0.000 1.099 31 M CB 0.119 32.764 32.600 0.076 0.000 1.427 31 M HN 0.463 nan 8.290 nan 0.000 0.489 32 A N 0.272 123.025 122.820 -0.111 0.000 2.195 32 A HA 0.468 4.787 4.320 -0.000 0.000 0.210 32 A C 1.373 179.017 177.584 0.100 0.000 1.165 32 A CA 0.726 52.710 52.037 -0.087 0.000 0.806 32 A CB -0.493 18.267 19.000 -0.399 0.000 0.847 32 A HN 0.534 nan 8.150 nan 0.000 0.482 33 G N -0.033 108.851 108.800 0.139 0.000 2.562 33 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.250 33 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.250 33 G C 0.034 175.157 174.900 0.372 0.000 1.269 33 G CA 0.090 45.312 45.100 0.204 0.000 0.919 33 G HN 0.749 nan 8.290 nan 0.000 0.574 34 K N 0.836 121.380 120.400 0.240 0.000 2.368 34 K HA 0.466 4.786 4.320 -0.000 0.000 0.282 34 K C 1.175 177.867 176.600 0.153 0.000 1.035 34 K CA 0.410 56.803 56.287 0.176 0.000 0.973 34 K CB 0.192 32.731 32.500 0.064 0.000 0.957 34 K HN 1.072 nan 8.250 nan 0.000 0.474 35 S N 3.166 118.805 115.700 -0.101 0.000 2.562 35 S HA 0.035 4.504 4.470 -0.000 0.000 0.281 35 S C 0.856 175.381 174.600 -0.125 0.000 1.333 35 S CA -0.391 57.630 58.200 -0.299 0.000 1.052 35 S CB 1.532 64.194 63.200 -0.897 0.000 0.884 35 S HN 0.838 nan 8.310 nan 0.000 0.506 36 K N 0.867 121.214 120.400 -0.087 0.000 2.365 36 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 36 K C -0.790 175.370 176.600 -0.734 0.000 1.042 36 K CA 0.504 56.540 56.287 -0.417 0.000 0.987 36 K CB 0.041 32.215 32.500 -0.544 0.000 0.779 36 K HN 0.657 nan 8.250 nan 0.000 0.484 37 F N -0.640 119.296 119.950 -0.022 0.000 2.640 37 F HA 0.396 4.923 4.527 -0.000 0.000 0.324 37 F C -0.550 175.228 175.800 -0.037 0.000 1.077 37 F CA -1.080 56.843 58.000 -0.128 0.000 0.965 37 F CB 1.737 40.479 39.000 -0.430 0.000 1.351 37 F HN -0.186 nan 8.300 nan 0.000 0.487 38 N N -1.285 117.503 118.700 0.146 0.000 2.455 38 N HA 0.561 5.300 4.740 -0.000 0.000 0.278 38 N C -1.728 173.807 175.510 0.043 0.000 1.291 38 N CA -0.882 52.206 53.050 0.064 0.000 0.780 38 N CB 2.022 40.508 38.487 -0.001 0.000 1.520 38 N HN 0.214 nan 8.380 nan 0.000 0.486 39 V N 1.195 121.123 119.914 0.023 0.000 2.644 39 V HA 0.196 4.316 4.120 -0.000 0.000 0.305 39 V C 1.448 177.534 176.094 -0.014 0.000 1.053 39 V CA 1.967 64.271 62.300 0.006 0.000 1.186 39 V CB -0.007 31.816 31.823 0.000 0.000 0.895 39 V HN 1.058 nan 8.190 nan 0.000 0.490 40 G N 3.770 112.550 108.800 -0.033 0.000 2.232 40 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.226 40 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.226 40 G C -0.054 174.812 174.900 -0.056 0.000 0.996 40 G CA -0.014 45.061 45.100 -0.041 0.000 0.626 40 G HN 0.664 nan 8.290 nan 0.000 0.509 41 D N 1.377 121.740 120.400 -0.061 0.000 2.389 41 D HA 0.414 5.054 4.640 -0.000 0.000 0.247 41 D C 0.785 176.995 176.300 -0.151 0.000 1.128 41 D CA 0.066 54.020 54.000 -0.077 0.000 0.884 41 D CB 0.561 41.340 40.800 -0.035 0.000 1.194 41 D HN 0.141 nan 8.370 nan 0.000 0.441 42 R N 1.412 121.832 120.500 -0.132 0.000 2.254 42 R HA 0.371 4.711 4.340 -0.000 0.000 0.318 42 R C -0.278 175.894 176.300 -0.215 0.000 1.031 42 R CA -0.572 55.432 56.100 -0.159 0.000 0.905 42 R CB 0.855 31.093 30.300 -0.102 0.000 1.050 42 R HN 0.283 nan 8.270 nan 0.000 0.456 43 V N 0.080 119.824 119.914 -0.284 0.000 2.962 43 V HA 0.652 4.771 4.120 -0.000 0.000 0.313 43 V C -0.191 175.776 176.094 -0.211 0.000 1.099 43 V CA -1.292 60.800 62.300 -0.346 0.000 0.971 43 V CB 2.588 34.033 31.823 -0.629 0.000 1.028 43 V HN 0.699 nan 8.190 nan 0.000 0.430 44 R N 2.342 122.745 120.500 -0.161 0.000 2.589 44 R HA 0.655 4.995 4.340 -0.000 0.000 0.293 44 R C -1.080 175.189 176.300 -0.050 0.000 0.963 44 R CA -0.923 55.138 56.100 -0.066 0.000 0.905 44 R CB 1.558 31.831 30.300 -0.046 0.000 1.144 44 R HN 0.771 nan 8.270 nan 0.000 0.459 45 I N 4.405 124.978 120.570 0.006 0.000 2.337 45 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 45 I C 0.422 176.557 176.117 0.030 0.000 1.046 45 I CA -0.173 61.141 61.300 0.024 0.000 1.324 45 I CB 0.813 38.818 38.000 0.008 0.000 1.409 45 I HN 0.522 nan 8.210 nan 0.000 0.494 46 K N 3.935 124.377 120.400 0.071 0.000 2.326 46 K HA 0.025 4.344 4.320 -0.000 0.000 0.275 46 K C 0.037 176.692 176.600 0.091 0.000 1.018 46 K CA -0.283 56.036 56.287 0.053 0.000 0.962 46 K CB 0.755 33.266 32.500 0.019 0.000 0.953 46 K HN 0.365 nan 8.250 nan 0.000 0.475 47 D N 3.852 124.275 120.400 0.037 0.000 2.896 47 D HA 0.101 4.741 4.640 -0.000 0.000 0.240 47 D C -0.233 176.087 176.300 0.033 0.000 1.193 47 D CA -0.173 53.849 54.000 0.036 0.000 0.983 47 D CB -0.373 40.428 40.800 0.001 0.000 1.074 47 D HN 0.297 nan 8.370 nan 0.000 0.496 48 L N 1.347 122.607 121.223 0.062 0.000 2.483 48 L HA 0.222 4.562 4.340 -0.000 0.000 0.275 48 L C -1.541 175.342 176.870 0.022 0.000 1.220 48 L CA -1.604 53.231 54.840 -0.010 0.000 0.833 48 L CB -0.148 41.815 42.059 -0.160 0.000 1.102 48 L HN 0.125 nan 8.230 nan 0.000 0.490 49 P HA -0.001 nan 4.420 nan 0.000 0.264 49 P C -0.634 176.664 177.300 -0.003 0.000 1.193 49 P CA -0.050 63.032 63.100 -0.029 0.000 0.763 49 P CB 0.373 32.035 31.700 -0.063 0.000 0.810 50 D N 2.029 122.426 120.400 -0.005 0.000 2.368 50 D HA 0.042 4.682 4.640 -0.000 0.000 0.218 50 D C 0.386 176.687 176.300 0.001 0.000 1.112 50 D CA -0.332 53.681 54.000 0.021 0.000 0.834 50 D CB -0.581 40.228 40.800 0.016 0.000 0.953 50 D HN 0.083 nan 8.370 nan 0.000 0.505 51 L N 0.932 122.091 121.223 -0.107 0.000 2.678 51 L HA -0.017 4.323 4.340 -0.000 0.000 0.285 51 L C 0.192 176.959 176.870 -0.172 0.000 1.233 51 L CA 0.786 55.440 54.840 -0.311 0.000 0.920 51 L CB -0.675 41.027 42.059 -0.595 0.000 1.176 51 L HN 0.130 nan 8.230 nan 0.000 0.495 52 F N 2.087 122.125 119.950 0.148 0.000 2.563 52 F HA -0.331 4.196 4.527 -0.000 0.000 0.667 52 F C 0.076 176.126 175.800 0.415 0.000 0.490 52 F CA 1.848 59.994 58.000 0.243 0.000 0.776 52 F CB -1.910 37.212 39.000 0.203 0.000 1.646 52 F HN 0.625 nan 8.300 nan 0.000 0.262 53 Y N -0.829 119.696 120.300 0.374 0.000 2.573 53 Y HA 0.502 5.051 4.550 -0.000 0.000 0.328 53 Y C -0.406 175.630 175.900 0.228 0.000 1.170 53 Y CA -0.534 57.749 58.100 0.304 0.000 1.078 53 Y CB 1.891 40.602 38.460 0.419 0.000 1.341 53 Y HN 0.191 nan 8.280 nan 0.000 0.459 54 T N 4.229 118.504 114.554 -0.464 0.000 3.003 54 T HA 0.432 4.781 4.350 -0.000 0.000 0.354 54 T C -1.012 173.381 174.700 -0.511 0.000 1.651 54 T CA -0.652 61.254 62.100 -0.323 0.000 1.103 54 T CB 1.046 69.874 68.868 -0.068 0.000 1.450 54 T HN 0.778 nan 8.240 nan 0.000 0.484 55 R N 1.619 121.917 120.500 -0.336 0.000 2.596 55 R HA 0.237 4.577 4.340 -0.000 0.000 0.369 55 R C -0.312 175.841 176.300 -0.246 0.000 1.042 55 R CA -0.246 55.704 56.100 -0.250 0.000 1.120 55 R CB 0.901 31.135 30.300 -0.111 0.000 1.353 55 R HN 0.478 nan 8.270 nan 0.000 0.564 56 T N 2.264 116.592 114.554 -0.376 0.000 2.929 56 T HA 0.270 4.620 4.350 -0.000 0.000 0.331 56 T C 0.009 174.459 174.700 -0.415 0.000 1.120 56 T CA -0.606 61.179 62.100 -0.525 0.000 0.973 56 T CB 0.527 68.731 68.868 -1.107 0.000 1.036 56 T HN -0.067 nan 8.240 nan 0.000 0.502 57 M N 2.051 121.404 119.600 -0.413 0.000 2.226 57 M HA 0.002 4.481 4.480 -0.000 0.000 0.352 57 M C 1.954 177.996 176.300 -0.430 0.000 1.226 57 M CA 0.625 55.661 55.300 -0.441 0.000 0.943 57 M CB -0.317 31.831 32.600 -0.753 0.000 1.805 57 M HN 0.416 nan 8.290 nan 0.000 0.465 58 T N 1.795 116.217 114.554 -0.220 0.000 2.759 58 T HA -0.197 4.152 4.350 -0.000 0.000 0.269 58 T C 1.340 175.958 174.700 -0.137 0.000 1.042 58 T CA 2.025 64.047 62.100 -0.130 0.000 1.140 58 T CB -0.578 68.278 68.868 -0.021 0.000 0.864 58 T HN 0.766 nan 8.240 nan 0.000 0.455 59 Y N 2.307 122.553 120.300 -0.090 0.000 2.569 59 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 59 Y C 2.201 177.866 175.900 -0.392 0.000 1.144 59 Y CA 0.951 58.948 58.100 -0.172 0.000 1.321 59 Y CB -1.442 37.020 38.460 0.003 0.000 0.982 59 Y HN 0.255 nan 8.280 nan 0.000 0.558 60 T N -2.909 111.299 114.554 -0.577 0.000 3.044 60 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 60 T C 0.719 175.184 174.700 -0.390 0.000 1.081 60 T CA -0.517 61.200 62.100 -0.637 0.000 1.040 60 T CB -0.105 68.325 68.868 -0.731 0.000 0.962 60 T HN 0.009 nan 8.240 nan 0.000 0.506 61 R N 1.789 122.131 120.500 -0.263 0.000 2.502 61 R HA 0.379 4.719 4.340 -0.000 0.000 0.292 61 R C 1.681 177.910 176.300 -0.119 0.000 0.998 61 R CA 0.602 56.614 56.100 -0.146 0.000 1.056 61 R CB -1.006 29.237 30.300 -0.095 0.000 0.939 61 R HN 0.592 nan 8.270 nan 0.000 0.411 62 G N 0.504 109.260 108.800 -0.074 0.000 2.184 62 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 62 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 62 G C 0.306 175.170 174.900 -0.061 0.000 0.975 62 G CA 0.412 45.479 45.100 -0.056 0.000 0.642 62 G HN 0.916 nan 8.290 nan 0.000 0.536 63 A N -0.468 122.298 122.820 -0.089 0.000 2.286 63 A HA 0.812 5.132 4.320 -0.000 0.000 0.286 63 A C 0.425 178.075 177.584 0.110 0.000 1.097 63 A CA 0.743 52.744 52.037 -0.060 0.000 0.821 63 A CB 0.893 19.736 19.000 -0.261 0.000 1.076 63 A HN 0.660 nan 8.150 nan 0.000 0.490 64 T N 0.462 115.096 114.554 0.134 0.000 2.823 64 T HA 0.680 5.030 4.350 -0.000 0.000 0.279 64 T C 0.337 175.095 174.700 0.096 0.000 0.998 64 T CA 0.259 62.414 62.100 0.092 0.000 0.994 64 T CB 1.618 70.487 68.868 0.001 0.000 0.960 64 T HN 1.167 nan 8.240 nan 0.000 0.448 65 G N 1.020 109.718 108.800 -0.171 0.000 2.866 65 G HA2 0.661 4.621 3.960 -0.000 0.000 0.289 65 G HA3 0.661 4.621 3.960 -0.000 0.000 0.289 65 G C -1.250 173.415 174.900 -0.393 0.000 1.396 65 G CA -0.647 44.151 45.100 -0.504 0.000 0.848 65 G HN 0.609 nan 8.290 nan 0.000 0.515 66 T N 0.889 115.212 114.554 -0.386 0.000 2.807 66 T HA 0.466 4.816 4.350 -0.000 0.000 0.279 66 T C 0.152 174.700 174.700 -0.253 0.000 0.993 66 T CA -0.147 61.797 62.100 -0.260 0.000 0.970 66 T CB 1.312 70.079 68.868 -0.168 0.000 0.950 66 T HN 0.360 nan 8.240 nan 0.000 0.441 67 I N 3.542 123.985 120.570 -0.213 0.000 2.533 67 I HA 0.085 4.255 4.170 -0.000 0.000 0.284 67 I C 1.365 177.440 176.117 -0.069 0.000 1.109 67 I CA -0.035 61.183 61.300 -0.138 0.000 1.412 67 I CB 0.990 38.916 38.000 -0.122 0.000 1.396 67 I HN 0.540 nan 8.210 nan 0.000 0.543 68 V N 3.014 122.905 119.914 -0.039 0.000 3.528 68 V HA 0.420 4.539 4.120 -0.000 0.000 0.294 68 V C 0.428 176.529 176.094 0.013 0.000 1.404 68 V CA -0.118 62.171 62.300 -0.018 0.000 1.065 68 V CB -0.135 31.673 31.823 -0.025 0.000 0.904 68 V HN 0.888 nan 8.190 nan 0.000 0.435 69 R N -0.039 120.485 120.500 0.040 0.000 2.725 69 R HA 0.457 4.797 4.340 -0.000 0.000 0.254 69 R C -2.445 173.891 176.300 0.060 0.000 1.076 69 R CA -0.750 55.378 56.100 0.046 0.000 0.940 69 R CB 1.571 31.896 30.300 0.042 0.000 1.260 69 R HN 0.197 nan 8.270 nan 0.000 0.466 70 L N 5.278 126.510 121.223 0.016 0.000 2.270 70 L HA 0.211 4.551 4.340 -0.000 0.000 0.286 70 L C 1.440 178.342 176.870 0.053 0.000 1.059 70 L CA 0.001 54.805 54.840 -0.060 0.000 0.839 70 L CB 1.484 43.394 42.059 -0.249 0.000 1.221 70 L HN 0.663 nan 8.230 nan 0.000 0.431 71 V N 2.387 122.281 119.914 -0.033 0.000 2.427 71 V HA 0.015 4.135 4.120 -0.000 0.000 0.248 71 V C 0.281 176.415 176.094 0.068 0.000 1.051 71 V CA 1.208 63.483 62.300 -0.043 0.000 1.048 71 V CB -1.129 30.570 31.823 -0.207 0.000 0.666 71 V HN 0.719 nan 8.190 nan 0.000 0.456 72 Y N -2.338 118.079 120.300 0.196 0.000 3.035 72 Y HA 0.699 5.249 4.550 -0.000 0.000 0.388 72 Y C -1.076 174.750 175.900 -0.123 0.000 1.268 72 Y CA -2.096 56.027 58.100 0.039 0.000 1.128 72 Y CB 0.183 38.623 38.460 -0.033 0.000 1.820 72 Y HN 0.097 nan 8.280 nan 0.000 0.432 73 E N 0.822 121.014 120.200 -0.013 0.000 2.212 73 E HA 0.709 5.059 4.350 -0.000 0.000 0.268 73 E C -1.226 175.412 176.600 0.063 0.000 0.902 73 E CA -1.003 55.269 56.400 -0.214 0.000 0.779 73 E CB 2.204 31.554 29.700 -0.584 0.000 1.172 73 E HN 0.737 nan 8.360 nan 0.000 0.409 74 S N 2.234 117.951 115.700 0.028 0.000 2.597 74 S HA 0.383 4.853 4.470 -0.000 0.000 0.274 74 S C -2.961 171.558 174.600 -0.135 0.000 1.132 74 S CA -1.243 56.818 58.200 -0.231 0.000 0.835 74 S CB 1.190 64.212 63.200 -0.297 0.000 1.092 74 S HN 0.129 nan 8.310 nan 0.000 0.457 75 P HA 0.360 nan 4.420 nan 0.000 0.272 75 P C -0.947 176.448 177.300 0.159 0.000 1.223 75 P CA -0.092 62.921 63.100 -0.145 0.000 0.784 75 P CB 0.380 31.925 31.700 -0.258 0.000 0.923 76 A N 2.553 125.510 122.820 0.230 0.000 2.445 76 A HA 0.374 4.693 4.320 -0.000 0.000 0.242 76 A C 1.649 179.425 177.584 0.320 0.000 1.075 76 A CA 0.430 52.673 52.037 0.343 0.000 0.777 76 A CB -0.433 18.689 19.000 0.203 0.000 1.013 76 A HN 0.600 nan 8.150 nan 0.000 0.493 77 A N 1.446 124.502 122.820 0.393 0.000 1.978 77 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 77 A C 1.672 179.520 177.584 0.439 0.000 1.170 77 A CA 2.128 54.383 52.037 0.364 0.000 0.636 77 A CB -0.555 18.665 19.000 0.367 0.000 0.810 77 A HN 0.875 nan 8.150 nan 0.000 0.448 78 E N 0.342 120.788 120.200 0.410 0.000 2.209 78 E HA -0.150 4.199 4.350 -0.000 0.000 0.196 78 E C 1.315 178.177 176.600 0.436 0.000 0.993 78 E CA 1.479 58.163 56.400 0.474 0.000 0.819 78 E CB -0.105 29.785 29.700 0.317 0.000 0.745 78 E HN 0.622 nan 8.360 nan 0.000 0.477 79 D N -0.564 120.019 120.400 0.305 0.000 2.338 79 D HA -0.054 4.586 4.640 -0.000 0.000 0.224 79 D C 1.723 178.159 176.300 0.227 0.000 0.967 79 D CA 0.433 54.582 54.000 0.248 0.000 0.896 79 D CB -0.110 40.783 40.800 0.155 0.000 1.028 79 D HN 0.189 nan 8.370 nan 0.000 0.493 80 E N 0.932 121.236 120.200 0.173 0.000 2.153 80 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 80 E C 1.785 178.411 176.600 0.043 0.000 0.988 80 E CA 0.850 57.313 56.400 0.105 0.000 0.811 80 E CB 0.082 29.829 29.700 0.079 0.000 0.746 80 E HN 0.110 nan 8.360 nan 0.000 0.466 81 A N -0.395 122.436 122.820 0.018 0.000 2.172 81 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 81 A C 1.052 178.302 177.584 -0.555 0.000 1.154 81 A CA 0.724 52.564 52.037 -0.328 0.000 0.701 81 A CB -0.225 18.385 19.000 -0.649 0.000 0.789 81 A HN 0.310 nan 8.150 nan 0.000 0.465 82 F N -1.340 118.600 119.950 -0.017 0.000 2.735 82 F HA 0.404 4.931 4.527 -0.000 0.000 0.308 82 F C 1.515 177.348 175.800 0.054 0.000 1.112 82 F CA 0.260 58.263 58.000 0.005 0.000 1.235 82 F CB 0.522 39.539 39.000 0.029 0.000 1.027 82 F HN 0.263 nan 8.300 nan 0.000 0.528 83 G N 1.008 109.897 108.800 0.148 0.000 2.143 83 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.248 83 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.248 83 G C -0.283 174.713 174.900 0.159 0.000 0.991 83 G CA -0.157 45.040 45.100 0.162 0.000 0.689 83 G HN 0.473 nan 8.290 nan 0.000 0.522 84 N N 0.486 119.280 118.700 0.156 0.000 2.511 84 N HA 0.505 5.245 4.740 -0.000 0.000 0.249 84 N C 0.404 175.976 175.510 0.104 0.000 0.971 84 N CA -0.524 52.599 53.050 0.122 0.000 0.938 84 N CB 1.060 39.620 38.487 0.121 0.000 1.131 84 N HN 0.405 nan 8.380 nan 0.000 0.505 85 E N 1.174 121.434 120.200 0.101 0.000 2.603 85 E HA -0.059 4.291 4.350 -0.000 0.000 0.211 85 E C 0.761 177.410 176.600 0.081 0.000 0.995 85 E CA -0.005 56.446 56.400 0.086 0.000 0.990 85 E CB 0.388 30.201 29.700 0.188 0.000 1.036 85 E HN 0.598 nan 8.360 nan 0.000 0.475 86 E N 1.018 121.260 120.200 0.070 0.000 2.204 86 E HA -0.114 4.235 4.350 -0.000 0.000 0.195 86 E C 0.250 176.879 176.600 0.049 0.000 0.990 86 E CA 0.787 57.225 56.400 0.063 0.000 0.821 86 E CB -0.162 29.564 29.700 0.044 0.000 0.750 86 E HN 0.072 nan 8.360 nan 0.000 0.477 87 N N 0.922 119.642 118.700 0.032 0.000 2.400 87 N HA 0.321 5.061 4.740 -0.000 0.000 0.288 87 N C -1.060 174.446 175.510 -0.007 0.000 1.024 87 N CA -0.474 52.590 53.050 0.023 0.000 0.894 87 N CB 2.467 40.972 38.487 0.030 0.000 1.173 87 N HN -0.117 nan 8.380 nan 0.000 0.487 88 V N 1.744 121.653 119.914 -0.009 0.000 2.604 88 V HA 0.436 4.556 4.120 -0.000 0.000 0.305 88 V C 0.021 176.108 176.094 -0.011 0.000 1.043 88 V CA -0.709 61.563 62.300 -0.047 0.000 0.888 88 V CB 1.937 33.725 31.823 -0.058 0.000 0.995 88 V HN 0.736 nan 8.190 nan 0.000 0.429 89 E N 2.314 122.532 120.200 0.030 0.000 2.433 89 E HA 0.486 4.836 4.350 -0.000 0.000 0.273 89 E C -1.620 175.020 176.600 0.067 0.000 0.950 89 E CA -1.111 55.325 56.400 0.061 0.000 0.796 89 E CB 1.590 31.351 29.700 0.102 0.000 1.330 89 E HN 0.454 nan 8.360 nan 0.000 0.455 90 W N 0.567 121.914 121.300 0.079 0.000 2.218 90 W HA 0.350 5.010 4.660 -0.000 0.000 0.326 90 W C -0.591 175.826 176.519 -0.170 0.000 1.276 90 W CA -0.153 57.155 57.345 -0.062 0.000 1.210 90 W CB 0.579 29.876 29.460 -0.271 0.000 1.143 90 W HN 0.325 nan 8.180 nan 0.000 0.563 91 F N 2.495 122.338 119.950 -0.178 0.000 2.469 91 F HA 0.405 4.931 4.527 -0.000 0.000 0.332 91 F C -0.554 175.003 175.800 -0.406 0.000 1.103 91 F CA -1.249 56.597 58.000 -0.257 0.000 0.979 91 F CB 0.817 39.507 39.000 -0.516 0.000 1.137 91 F HN 0.118 nan 8.300 nan 0.000 0.463 92 Y N 0.480 120.815 120.300 0.059 0.000 2.446 92 Y HA 0.419 4.969 4.550 -0.000 0.000 0.345 92 Y C 0.092 175.985 175.900 -0.012 0.000 0.984 92 Y CA -1.009 57.099 58.100 0.013 0.000 1.058 92 Y CB 2.110 40.554 38.460 -0.026 0.000 1.220 92 Y HN 0.402 nan 8.280 nan 0.000 0.455 93 S N 3.750 119.527 115.700 0.128 0.000 2.452 93 S HA 0.609 5.078 4.470 -0.000 0.000 0.284 93 S C -0.744 173.859 174.600 0.006 0.000 1.171 93 S CA -0.404 57.837 58.200 0.069 0.000 1.064 93 S CB -0.341 62.892 63.200 0.055 0.000 0.967 93 S HN 0.513 nan 8.310 nan 0.000 0.484 94 I N 4.777 125.314 120.570 -0.055 0.000 2.433 94 I HA 0.417 4.586 4.170 -0.000 0.000 0.292 94 I C -0.692 175.232 176.117 -0.323 0.000 1.001 94 I CA -0.980 60.166 61.300 -0.256 0.000 1.119 94 I CB 2.110 39.865 38.000 -0.409 0.000 1.289 94 I HN 0.245 nan 8.210 nan 0.000 0.438 95 V N 6.551 126.241 119.914 -0.373 0.000 2.370 95 V HA 0.393 4.513 4.120 -0.000 0.000 0.279 95 V C -0.510 175.343 176.094 -0.401 0.000 1.029 95 V CA -0.369 61.780 62.300 -0.251 0.000 0.870 95 V CB 1.075 32.824 31.823 -0.122 0.000 0.984 95 V HN 0.362 nan 8.190 nan 0.000 0.451 96 F N 2.590 122.514 119.950 -0.043 0.000 2.480 96 F HA 0.739 5.266 4.527 -0.000 0.000 0.329 96 F C 0.658 176.409 175.800 -0.081 0.000 1.091 96 F CA -0.698 57.258 58.000 -0.074 0.000 0.972 96 F CB 1.563 40.508 39.000 -0.091 0.000 1.150 96 F HN 0.523 nan 8.300 nan 0.000 0.467 97 A N 2.583 125.460 122.820 0.095 0.000 2.401 97 A HA 0.227 4.547 4.320 -0.000 0.000 0.259 97 A C 1.128 178.677 177.584 -0.059 0.000 1.103 97 A CA -0.472 51.573 52.037 0.014 0.000 0.789 97 A CB 0.564 19.569 19.000 0.009 0.000 1.035 97 A HN 0.833 nan 8.150 nan 0.000 0.491 98 Q N 1.790 121.493 119.800 -0.161 0.000 2.135 98 Q HA -0.231 4.108 4.340 -0.000 0.000 0.204 98 Q C 1.893 177.702 176.000 -0.318 0.000 0.981 98 Q CA 2.288 57.864 55.803 -0.379 0.000 0.856 98 Q CB -0.255 27.912 28.738 -0.950 0.000 0.902 98 Q HN 1.002 nan 8.270 nan 0.000 0.425 99 K N 0.091 120.410 120.400 -0.135 0.000 2.280 99 K HA -0.121 4.198 4.320 -0.000 0.000 0.202 99 K C 0.957 177.543 176.600 -0.024 0.000 1.047 99 K CA 1.478 57.793 56.287 0.046 0.000 0.942 99 K CB 0.051 32.620 32.500 0.116 0.000 0.739 99 K HN -0.023 nan 8.250 nan 0.000 0.457 100 D N 0.794 121.140 120.400 -0.091 0.000 2.323 100 D HA 0.028 4.667 4.640 -0.000 0.000 0.209 100 D C 1.782 177.932 176.300 -0.249 0.000 0.973 100 D CA 0.671 54.608 54.000 -0.106 0.000 0.874 100 D CB 0.249 41.024 40.800 -0.041 0.000 0.930 100 D HN 0.287 nan 8.370 nan 0.000 0.521 101 L N -1.540 119.398 121.223 -0.475 0.000 2.286 101 L HA 0.127 4.467 4.340 -0.000 0.000 0.203 101 L C 0.180 176.523 176.870 -0.880 0.000 1.068 101 L CA 0.251 54.532 54.840 -0.933 0.000 0.811 101 L CB 0.127 41.246 42.059 -1.567 0.000 0.989 101 L HN -0.057 nan 8.230 nan 0.000 0.467 102 W N -0.299 120.982 121.300 -0.031 0.000 2.362 102 W HA 0.381 5.041 4.660 -0.000 0.000 0.316 102 W C -1.955 174.614 176.519 0.083 0.000 1.024 102 W CA -1.785 55.579 57.345 0.033 0.000 1.270 102 W CB 0.216 29.724 29.460 0.081 0.000 1.273 102 W HN -0.271 nan 8.180 nan 0.000 0.424 103 P HA -0.304 nan 4.420 nan 0.000 0.216 103 P C 1.610 179.017 177.300 0.179 0.000 1.150 103 P CA 1.952 65.148 63.100 0.161 0.000 0.843 103 P CB 0.304 32.074 31.700 0.116 0.000 0.787 104 E N -1.133 119.191 120.200 0.207 0.000 2.481 104 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 104 E C 0.101 176.803 176.600 0.170 0.000 1.047 104 E CA -0.079 56.410 56.400 0.150 0.000 0.867 104 E CB -1.042 28.717 29.700 0.098 0.000 0.858 104 E HN 0.265 nan 8.360 nan 0.000 0.513 105 Y N 2.586 122.982 120.300 0.159 0.000 2.805 105 Y HA -0.065 4.485 4.550 -0.000 0.000 0.331 105 Y C 0.732 176.713 175.900 0.135 0.000 1.241 105 Y CA 0.410 58.614 58.100 0.174 0.000 1.546 105 Y CB 0.501 39.102 38.460 0.235 0.000 1.248 105 Y HN -0.080 nan 8.280 nan 0.000 0.559 106 S N 3.617 119.244 115.700 -0.122 0.000 2.549 106 S HA -0.022 4.448 4.470 -0.000 0.000 0.283 106 S C 0.935 175.533 174.600 -0.004 0.000 1.320 106 S CA -0.691 57.465 58.200 -0.072 0.000 1.058 106 S CB 0.389 63.482 63.200 -0.180 0.000 0.882 106 S HN 0.752 nan 8.310 nan 0.000 0.498 107 D N 3.380 123.764 120.400 -0.027 0.000 2.310 107 D HA -0.051 4.589 4.640 -0.000 0.000 0.212 107 D C 1.683 177.927 176.300 -0.092 0.000 0.965 107 D CA 1.057 55.053 54.000 -0.008 0.000 0.879 107 D CB -0.270 40.521 40.800 -0.016 0.000 0.921 107 D HN 0.620 nan 8.370 nan 0.000 0.510 108 T N 0.152 114.536 114.554 -0.282 0.000 2.833 108 T HA -0.124 4.226 4.350 -0.000 0.000 0.269 108 T C 0.728 175.148 174.700 -0.467 0.000 1.054 108 T CA 0.686 62.494 62.100 -0.486 0.000 1.135 108 T CB -0.110 68.243 68.868 -0.859 0.000 0.869 108 T HN 0.094 nan 8.240 nan 0.000 0.466 109 F N 0.683 120.658 119.950 0.042 0.000 2.975 109 F HA 0.616 5.143 4.527 -0.000 0.000 0.311 109 F C 1.405 177.334 175.800 0.215 0.000 1.239 109 F CA -1.645 56.423 58.000 0.114 0.000 1.282 109 F CB -0.739 38.319 39.000 0.097 0.000 1.071 109 F HN 0.026 nan 8.300 nan 0.000 0.516 110 A N 0.221 123.181 122.820 0.234 0.000 2.076 110 A HA -0.186 4.133 4.320 -0.000 0.000 0.220 110 A C 2.022 179.706 177.584 0.167 0.000 1.160 110 A CA 1.629 53.778 52.037 0.188 0.000 0.653 110 A CB -0.338 18.721 19.000 0.099 0.000 0.801 110 A HN 0.408 nan 8.150 nan 0.000 0.455 111 N N 0.667 119.469 118.700 0.171 0.000 2.336 111 N HA 0.010 4.749 4.740 -0.000 0.000 0.189 111 N C -0.732 174.851 175.510 0.121 0.000 1.113 111 N CA 0.181 53.305 53.050 0.123 0.000 0.858 111 N CB -0.063 38.486 38.487 0.103 0.000 0.970 111 N HN 0.383 nan 8.380 nan 0.000 0.471 112 D N 1.205 121.711 120.400 0.177 0.000 2.443 112 D HA 0.095 4.735 4.640 -0.000 0.000 0.239 112 D C 0.971 177.288 176.300 0.028 0.000 1.136 112 D CA 0.640 54.715 54.000 0.125 0.000 0.879 112 D CB 0.921 41.857 40.800 0.227 0.000 1.195 112 D HN 0.201 nan 8.370 nan 0.000 0.443 113 T N -1.339 113.232 114.554 0.028 0.000 2.838 113 T HA 0.708 5.058 4.350 -0.000 0.000 0.292 113 T C -0.749 173.988 174.700 0.060 0.000 1.113 113 T CA -1.060 61.058 62.100 0.030 0.000 1.008 113 T CB 1.199 70.090 68.868 0.038 0.000 1.259 113 T HN 0.285 nan 8.240 nan 0.000 0.520 114 L N 0.195 121.486 121.223 0.114 0.000 2.438 114 L HA 0.705 5.045 4.340 -0.000 0.000 0.270 114 L C -0.997 176.003 176.870 0.217 0.000 0.972 114 L CA -0.506 54.436 54.840 0.170 0.000 0.831 114 L CB 1.926 44.108 42.059 0.205 0.000 1.273 114 L HN 0.964 nan 8.230 nan 0.000 0.405 115 E N 2.993 123.294 120.200 0.169 0.000 2.187 115 E HA 0.596 4.945 4.350 -0.000 0.000 0.268 115 E C -1.439 175.263 176.600 0.170 0.000 0.896 115 E CA -0.310 56.173 56.400 0.138 0.000 0.766 115 E CB 2.096 31.843 29.700 0.078 0.000 1.142 115 E HN 0.639 nan 8.360 nan 0.000 0.408 116 T N 2.312 116.970 114.554 0.174 0.000 2.762 116 T HA 0.289 4.639 4.350 -0.000 0.000 0.301 116 T C -1.660 173.122 174.700 0.137 0.000 1.299 116 T CA -0.647 61.554 62.100 0.169 0.000 1.005 116 T CB 1.395 70.383 68.868 0.200 0.000 1.377 116 T HN 0.476 nan 8.240 nan 0.000 0.504 117 E N 1.263 121.547 120.200 0.139 0.000 2.183 117 E HA 0.668 5.018 4.350 -0.000 0.000 0.271 117 E C -0.863 175.813 176.600 0.127 0.000 0.919 117 E CA -0.686 55.808 56.400 0.157 0.000 0.781 117 E CB 2.019 31.857 29.700 0.229 0.000 1.140 117 E HN 0.418 nan 8.360 nan 0.000 0.402 118 I N 3.419 124.042 120.570 0.088 0.000 2.607 118 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 118 I C -2.445 173.605 176.117 -0.112 0.000 1.129 118 I CA -2.478 58.803 61.300 -0.032 0.000 1.042 118 I CB 2.537 40.512 38.000 -0.043 0.000 1.242 118 I HN 0.269 nan 8.210 nan 0.000 0.421 119 P HA 0.083 nan 4.420 nan 0.000 0.274 119 P C 0.376 177.678 177.300 0.003 0.000 1.231 119 P CA -0.058 62.675 63.100 -0.612 0.000 0.790 119 P CB 1.253 32.465 31.700 -0.814 0.000 0.951 120 E N 2.622 122.922 120.200 0.166 0.000 2.114 120 E HA -0.280 4.070 4.350 -0.000 0.000 0.199 120 E C 1.945 178.661 176.600 0.194 0.000 1.008 120 E CA 1.707 58.321 56.400 0.356 0.000 0.810 120 E CB -0.122 29.858 29.700 0.465 0.000 0.739 120 E HN 0.419 nan 8.360 nan 0.000 0.456 121 R N -0.783 119.763 120.500 0.076 0.000 2.211 121 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 121 R C 1.252 177.466 176.300 -0.144 0.000 1.144 121 R CA 1.802 57.868 56.100 -0.055 0.000 0.992 121 R CB -0.612 29.584 30.300 -0.173 0.000 0.869 121 R HN 0.304 nan 8.270 nan 0.000 0.462 122 Y N 0.996 121.284 120.300 -0.021 0.000 2.466 122 Y HA 0.327 4.876 4.550 -0.000 0.000 0.272 122 Y C 0.473 176.332 175.900 -0.069 0.000 1.169 122 Y CA -0.296 57.777 58.100 -0.045 0.000 1.285 122 Y CB 0.513 38.933 38.460 -0.066 0.000 1.078 122 Y HN -0.072 nan 8.280 nan 0.000 0.523 123 L N 1.534 122.785 121.223 0.046 0.000 2.325 123 L HA 0.461 4.801 4.340 -0.000 0.000 0.278 123 L C -0.433 176.411 176.870 -0.043 0.000 1.023 123 L CA -0.785 53.968 54.840 -0.145 0.000 0.811 123 L CB 1.668 43.416 42.059 -0.517 0.000 1.249 123 L HN 0.117 nan 8.230 nan 0.000 0.431 124 E N 0.999 121.119 120.200 -0.133 0.000 2.331 124 E HA 0.397 4.747 4.350 -0.000 0.000 0.275 124 E C -1.317 175.241 176.600 -0.071 0.000 0.895 124 E CA -1.263 55.160 56.400 0.038 0.000 0.753 124 E CB 2.198 31.916 29.700 0.030 0.000 1.216 124 E HN 0.195 nan 8.360 nan 0.000 0.434 125 K N 1.601 122.060 120.400 0.097 0.000 2.489 125 K HA 0.238 4.557 4.320 -0.000 0.000 0.278 125 K C -0.506 176.079 176.600 -0.025 0.000 1.000 125 K CA 0.424 56.735 56.287 0.041 0.000 1.012 125 K CB 0.607 33.188 32.500 0.135 0.000 0.903 125 K HN 0.642 nan 8.250 nan 0.000 0.485 126 A N 0.000 122.782 122.820 -0.064 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 52.005 52.037 -0.052 0.000 0.836 126 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486