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 1ilu_1_L DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMS FCTFPGHSAL MKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.027 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 2 E N 0.295 120.498 120.200 0.005 0.000 2.223 2 E HA 0.003 nan 4.350 nan 0.000 0.282 2 E C -0.275 176.312 176.600 -0.022 0.000 1.046 2 E CA 0.416 56.834 56.400 0.030 0.000 0.857 2 E CB 0.031 29.737 29.700 0.010 0.000 1.055 2 E HN -0.001 8.350 8.360 -0.014 0.000 0.409 3 c N 0.887 119.514 118.600 0.045 0.000 5.004 3 c HA -0.424 nan 4.570 nan 0.000 0.279 3 c C -1.598 172.035 174.090 -0.762 0.000 1.815 3 c CA 0.919 57.173 56.329 -0.124 0.000 1.785 3 c CB -0.933 41.511 42.510 -0.111 0.000 2.284 3 c HN 0.844 9.205 8.230 0.218 0.000 0.590 4 S N -3.142 112.138 115.700 -0.701 0.000 2.564 4 S HA 0.766 nan 4.470 nan 0.000 0.274 4 S C -2.098 172.166 174.600 -0.560 0.000 1.124 4 S CA -0.766 56.955 58.200 -0.797 0.000 0.869 4 S CB 4.236 67.178 63.200 -0.430 0.000 1.105 4 S HN -0.714 7.286 8.310 -0.376 0.084 0.472 5 V N 2.220 121.842 119.914 -0.486 0.000 2.888 5 V HA 0.316 nan 4.120 nan 0.000 0.309 5 V C -2.352 173.606 176.094 -0.227 0.000 1.114 5 V CA -1.611 60.557 62.300 -0.220 0.000 0.940 5 V CB 4.610 36.415 31.823 -0.029 0.000 1.021 5 V HN 0.850 8.688 8.190 -0.588 0.000 0.426 6 D N 7.935 128.243 120.400 -0.153 0.000 2.308 6 D HA 0.844 nan 4.640 nan 0.000 0.242 6 D C -1.667 174.565 176.300 -0.114 0.000 1.059 6 D CA -0.018 53.901 54.000 -0.134 0.000 0.830 6 D CB 2.196 42.942 40.800 -0.090 0.000 1.161 6 D HN 0.001 8.303 8.370 -0.113 0.000 0.494 7 I N 3.687 124.178 120.570 -0.131 0.000 2.730 7 I HA 0.503 nan 4.170 nan 0.000 0.298 7 I C -2.669 173.439 176.117 -0.015 0.000 1.089 7 I CA -2.153 59.080 61.300 -0.113 0.000 1.041 7 I CB 3.756 41.590 38.000 -0.278 0.000 1.235 7 I HN 0.633 8.761 8.210 -0.137 0.000 0.423 8 Q N 5.024 124.865 119.800 0.068 0.000 2.365 8 Q HA 0.718 nan 4.340 nan 0.000 0.269 8 Q C -1.318 174.812 176.000 0.216 0.000 1.061 8 Q CA -1.610 54.266 55.803 0.121 0.000 0.816 8 Q CB 4.489 33.278 28.738 0.086 0.000 1.325 8 Q HN 0.092 8.669 8.270 0.070 -0.265 0.446 9 G N 1.410 110.267 108.800 0.095 0.000 2.574 9 G HA2 0.579 nan 3.960 nan 0.000 0.306 9 G HA3 0.579 nan 3.960 nan 0.000 0.306 9 G C -2.474 172.249 174.900 -0.295 0.000 1.334 9 G CA -1.003 43.929 45.100 -0.280 0.000 0.954 9 G HN 0.519 8.875 8.290 0.109 0.000 0.500 10 N N 3.630 122.205 118.700 -0.208 0.000 2.530 10 N HA 0.159 nan 4.740 nan 0.000 0.283 10 N C 1.067 176.650 175.510 0.122 0.000 1.238 10 N CA -1.994 51.075 53.050 0.031 0.000 0.971 10 N CB 1.776 40.284 38.487 0.036 0.000 1.195 10 N HN 0.233 8.454 8.380 -0.265 0.000 0.583 11 D N -1.981 118.539 120.400 0.200 0.000 2.350 11 D HA -0.103 nan 4.640 nan 0.000 0.216 11 D C 0.388 176.715 176.300 0.045 0.000 0.968 11 D CA 2.702 56.800 54.000 0.162 0.000 0.894 11 D CB -0.499 40.367 40.800 0.110 0.000 0.909 11 D HN 0.279 8.760 8.370 0.184 0.000 0.520 12 Q N -2.247 117.552 119.800 -0.002 0.000 2.201 12 Q HA 0.178 nan 4.340 nan 0.000 0.236 12 Q C -0.662 175.274 176.000 -0.107 0.000 0.857 12 Q CA -1.772 54.007 55.803 -0.040 0.000 1.025 12 Q CB -0.496 28.227 28.738 -0.025 0.000 1.124 12 Q HN -0.611 7.869 8.270 0.000 -0.210 0.473 13 M N -5.189 114.312 119.600 -0.165 0.000 2.176 13 M HA -0.503 nan 4.480 nan 0.000 0.186 13 M C -0.856 175.239 176.300 -0.341 0.000 0.619 13 M CA 1.394 56.488 55.300 -0.345 0.000 0.438 13 M CB -3.022 29.266 32.600 -0.519 0.000 1.020 13 M HN -0.671 7.450 8.290 -0.092 0.114 0.920 14 Q N -1.912 117.716 119.800 -0.286 0.000 2.337 14 Q HA 0.337 nan 4.340 nan 0.000 0.266 14 Q C -1.500 174.389 176.000 -0.186 0.000 1.023 14 Q CA -1.821 53.872 55.803 -0.184 0.000 0.829 14 Q CB 3.099 31.795 28.738 -0.069 0.000 1.306 14 Q HN -0.318 8.072 8.270 -0.253 -0.272 0.449 15 F N 2.453 122.343 119.950 -0.100 0.000 2.379 15 F HA 0.229 nan 4.527 nan 0.000 0.332 15 F C 0.600 176.382 175.800 -0.029 0.000 1.096 15 F CA -1.600 56.358 58.000 -0.071 0.000 1.105 15 F CB 0.922 39.917 39.000 -0.009 0.000 1.189 15 F HN 0.128 8.444 8.300 0.026 0.000 0.515 16 N N 0.663 119.484 118.700 0.202 0.000 2.381 16 N HA -0.266 nan 4.740 nan 0.000 0.182 16 N C -0.384 175.178 175.510 0.086 0.000 1.025 16 N CA 1.435 54.547 53.050 0.103 0.000 0.888 16 N CB 0.299 38.825 38.487 0.066 0.000 0.965 16 N HN 0.162 8.682 8.380 0.233 0.000 0.438 17 T N -1.494 113.118 114.554 0.096 0.000 2.896 17 T HA 0.244 nan 4.350 nan 0.000 0.297 17 T C -1.543 173.217 174.700 0.101 0.000 1.108 17 T CA -0.299 61.845 62.100 0.074 0.000 1.004 17 T CB 1.841 70.733 68.868 0.039 0.000 1.159 17 T HN -0.305 7.976 8.240 0.119 0.031 0.499 18 N N 2.478 121.233 118.700 0.091 0.000 2.159 18 N HA 0.204 nan 4.740 nan 0.000 0.217 18 N C -2.083 173.480 175.510 0.088 0.000 1.223 18 N CA 0.240 53.353 53.050 0.104 0.000 0.896 18 N CB 1.572 40.114 38.487 0.093 0.000 1.064 18 N HN 0.403 8.828 8.380 0.075 0.000 0.518 19 A N -0.837 122.029 122.820 0.077 0.000 2.429 19 A HA 0.502 nan 4.320 nan 0.000 0.289 19 A C -1.830 175.799 177.584 0.076 0.000 1.043 19 A CA -0.168 51.913 52.037 0.073 0.000 0.722 19 A CB 2.043 21.078 19.000 0.058 0.000 1.243 19 A HN -0.730 7.462 8.150 0.070 0.000 0.415 20 I N 3.891 124.515 120.570 0.090 0.000 2.441 20 I HA 0.148 nan 4.170 nan 0.000 0.295 20 I C -1.080 175.063 176.117 0.043 0.000 0.994 20 I CA -1.043 60.315 61.300 0.095 0.000 1.144 20 I CB 3.401 41.498 38.000 0.163 0.000 1.314 20 I HN 0.397 8.665 8.210 0.096 0.000 0.445 21 T N 6.599 121.169 114.554 0.028 0.000 2.792 21 T HA 0.402 nan 4.350 nan 0.000 0.280 21 T C -0.819 173.807 174.700 -0.123 0.000 0.990 21 T CA -0.789 61.297 62.100 -0.022 0.000 0.960 21 T CB 0.976 69.856 68.868 0.019 0.000 0.939 21 T HN 0.155 8.439 8.240 0.074 0.000 0.439 22 V N 7.694 127.451 119.914 -0.262 0.000 2.350 22 V HA 0.160 nan 4.120 nan 0.000 0.276 22 V C -1.224 174.782 176.094 -0.146 0.000 1.028 22 V CA -1.375 60.642 62.300 -0.472 0.000 0.860 22 V CB 1.465 32.946 31.823 -0.569 0.000 0.990 22 V HN 0.939 8.917 8.190 -0.178 0.105 0.453 23 D N 6.413 126.802 120.400 -0.018 0.000 2.343 23 D HA 0.026 nan 4.640 nan 0.000 0.255 23 D C 0.641 176.944 176.300 0.004 0.000 1.187 23 D CA -0.802 53.208 54.000 0.016 0.000 0.875 23 D CB 1.057 41.890 40.800 0.056 0.000 1.136 23 D HN 0.282 8.696 8.370 0.073 0.000 0.469 24 K N 6.574 126.972 120.400 -0.003 0.000 2.280 24 K HA -0.254 nan 4.320 nan 0.000 0.202 24 K C 0.757 177.362 176.600 0.008 0.000 1.047 24 K CA 2.236 58.523 56.287 0.001 0.000 0.942 24 K CB 0.124 32.628 32.500 0.006 0.000 0.739 24 K HN 0.200 8.288 8.250 -0.002 0.160 0.457 25 S N -1.393 114.314 115.700 0.012 0.000 2.660 25 S HA -0.083 nan 4.470 nan 0.000 0.228 25 S C -0.781 173.826 174.600 0.011 0.000 0.966 25 S CA 1.299 59.505 58.200 0.011 0.000 0.940 25 S CB 0.062 63.268 63.200 0.010 0.000 0.773 25 S HN -0.585 7.926 8.310 0.014 -0.193 0.535 26 c N 0.631 119.243 118.600 0.020 0.000 2.350 26 c HA 0.174 nan 4.570 nan 0.000 0.348 26 c C 0.443 174.534 174.090 0.001 0.000 1.260 26 c CA 0.177 56.517 56.329 0.018 0.000 1.966 26 c CB 1.639 44.191 42.510 0.070 0.000 2.380 26 c HN -0.427 7.720 8.230 0.023 0.096 0.535 27 K N 2.352 122.743 120.400 -0.015 0.000 2.243 27 K HA -0.123 nan 4.320 nan 0.000 0.201 27 K C -1.419 175.160 176.600 -0.036 0.000 1.051 27 K CA 2.076 58.352 56.287 -0.018 0.000 0.970 27 K CB 0.549 33.038 32.500 -0.018 0.000 0.755 27 K HN 0.504 8.742 8.250 -0.020 0.000 0.465 28 Q N -4.153 115.606 119.800 -0.068 0.000 2.416 28 Q HA 0.463 nan 4.340 nan 0.000 0.281 28 Q C -1.105 174.789 176.000 -0.176 0.000 1.067 28 Q CA -0.740 54.980 55.803 -0.137 0.000 0.809 28 Q CB 3.638 32.297 28.738 -0.133 0.000 1.418 28 Q HN -0.801 7.431 8.270 -0.062 0.000 0.411 29 F N 2.445 122.035 119.950 -0.600 0.000 2.532 29 F HA 0.430 nan 4.527 nan 0.000 0.321 29 F C -1.960 173.449 175.800 -0.653 0.000 1.089 29 F CA -1.438 56.184 58.000 -0.629 0.000 0.926 29 F CB 4.180 42.725 39.000 -0.758 0.000 1.168 29 F HN 0.639 8.586 8.300 -0.588 0.000 0.459 30 T N 7.383 121.429 114.554 -0.847 0.000 2.812 30 T HA 0.515 nan 4.350 nan 0.000 0.282 30 T C -2.079 172.263 174.700 -0.596 0.000 0.990 30 T CA -0.442 61.328 62.100 -0.550 0.000 0.960 30 T CB 1.622 70.243 68.868 -0.413 0.000 0.948 30 T HN 0.383 7.868 8.240 -1.259 0.000 0.438 31 V N 6.557 126.242 119.914 -0.382 0.000 2.398 31 V HA 0.494 nan 4.120 nan 0.000 0.286 31 V C -1.493 174.394 176.094 -0.344 0.000 1.026 31 V CA -1.235 60.785 62.300 -0.466 0.000 0.868 31 V CB 1.465 32.798 31.823 -0.816 0.000 0.982 31 V HN 0.637 8.673 8.190 -0.257 0.000 0.443 32 N N 7.034 125.556 118.700 -0.296 0.000 2.392 32 N HA 0.770 nan 4.740 nan 0.000 0.283 32 N C -2.567 172.851 175.510 -0.154 0.000 1.003 32 N CA -0.805 52.134 53.050 -0.186 0.000 0.892 32 N CB 3.058 41.454 38.487 -0.153 0.000 1.193 32 N HN 0.483 8.672 8.380 -0.318 0.000 0.487 33 L N 4.189 125.365 121.223 -0.079 0.000 2.322 33 L HA 0.809 nan 4.340 nan 0.000 0.281 33 L C -2.431 174.470 176.870 0.053 0.000 1.014 33 L CA -1.826 53.009 54.840 -0.007 0.000 0.815 33 L CB 3.240 45.335 42.059 0.060 0.000 1.247 33 L HN 0.850 8.942 8.230 -0.057 0.104 0.421 34 S N 5.323 121.073 115.700 0.083 0.000 2.599 34 S HA 0.716 nan 4.470 nan 0.000 0.294 34 S C -1.966 172.758 174.600 0.206 0.000 1.094 34 S CA -1.454 56.817 58.200 0.118 0.000 0.931 34 S CB 2.700 65.944 63.200 0.074 0.000 1.093 34 S HN 0.794 9.148 8.310 0.073 0.000 0.488 35 H N 1.843 120.978 119.070 0.108 0.000 2.866 35 H HA 0.584 nan 4.556 nan 0.000 0.287 35 H C -2.314 173.065 175.328 0.086 0.000 1.106 35 H CA -3.155 52.975 56.048 0.137 0.000 1.396 35 H CB 1.612 31.473 29.762 0.165 0.000 1.469 35 H HN 0.044 8.465 8.280 0.235 0.000 0.500 36 P HA 0.030 nan 4.420 nan 0.000 0.272 36 P C -0.533 176.888 177.300 0.202 0.000 1.230 36 P CA 0.301 63.500 63.100 0.166 0.000 0.788 36 P CB 0.820 32.589 31.700 0.115 0.000 0.949 37 G N -0.210 108.639 108.800 0.082 0.000 2.409 37 G HA2 -0.283 nan 3.960 nan 0.000 0.421 37 G HA3 -0.283 nan 3.960 nan 0.000 0.421 37 G C -1.386 173.494 174.900 -0.034 0.000 1.259 37 G CA -0.328 44.801 45.100 0.048 0.000 1.011 37 G HN -0.016 8.305 8.290 0.052 0.000 0.497 38 N N -1.555 117.113 118.700 -0.053 0.000 2.118 38 N HA 0.171 nan 4.740 nan 0.000 0.226 38 N C -0.080 175.370 175.510 -0.099 0.000 1.305 38 N CA -0.740 52.265 53.050 -0.076 0.000 0.890 38 N CB 1.820 40.285 38.487 -0.037 0.000 1.118 38 N HN -0.007 8.688 8.380 -0.023 -0.329 0.511 39 L N 1.548 122.700 121.223 -0.117 0.000 2.312 39 L HA 0.486 nan 4.340 nan 0.000 0.281 39 L C -1.587 175.184 176.870 -0.165 0.000 1.070 39 L CA -2.699 52.080 54.840 -0.103 0.000 0.805 39 L CB 0.143 42.170 42.059 -0.054 0.000 1.174 39 L HN -0.587 7.951 8.230 -0.115 -0.377 0.434 40 P HA 0.034 nan 4.420 nan 0.000 0.274 40 P C 0.257 177.504 177.300 -0.089 0.000 1.260 40 P CA -1.049 61.992 63.100 -0.098 0.000 0.793 40 P CB 0.803 32.476 31.700 -0.046 0.000 1.048 41 K N 0.078 120.452 120.400 -0.043 0.000 2.044 41 K HA -0.496 nan 4.320 nan 0.000 0.210 41 K C 1.820 178.444 176.600 0.040 0.000 1.049 41 K CA 4.449 60.737 56.287 0.001 0.000 0.927 41 K CB -0.308 32.225 32.500 0.056 0.000 0.713 41 K HN 0.646 8.877 8.250 -0.032 0.000 0.443 42 N N -3.080 115.672 118.700 0.087 0.000 2.289 42 N HA -0.186 nan 4.740 nan 0.000 0.184 42 N C 1.007 176.658 175.510 0.236 0.000 1.016 42 N CA 2.409 55.577 53.050 0.197 0.000 0.872 42 N CB -0.678 37.886 38.487 0.128 0.000 0.973 42 N HN 0.133 8.545 8.380 0.052 0.000 0.433 43 V N -9.012 110.919 119.914 0.028 0.000 3.570 43 V HA 0.308 nan 4.120 nan 0.000 0.257 43 V C -0.044 175.841 176.094 -0.348 0.000 1.272 43 V CA 0.788 63.084 62.300 -0.007 0.000 1.079 43 V CB 1.067 32.903 31.823 0.022 0.000 0.829 43 V HN -0.719 7.429 8.190 -0.026 0.027 0.454 44 M N -0.488 118.824 119.600 -0.479 0.000 2.848 44 M HA 0.372 nan 4.480 nan 0.000 0.420 44 M C -0.509 175.385 176.300 -0.676 0.000 1.304 44 M CA -1.948 53.050 55.300 -0.502 0.000 0.844 44 M CB 0.947 33.461 32.600 -0.143 0.000 1.451 44 M HN 0.068 8.161 8.290 -0.328 0.000 0.511 45 G N 0.224 108.526 108.800 -0.829 0.000 2.614 45 G HA2 -0.038 nan 3.960 nan 0.000 0.239 45 G HA3 -0.038 nan 3.960 nan 0.000 0.239 45 G C -0.916 173.724 174.900 -0.433 0.000 1.240 45 G CA 0.304 45.173 45.100 -0.384 0.000 0.842 45 G HN -0.305 7.354 8.290 -1.052 0.000 0.584 46 H N 0.118 119.257 119.070 0.116 0.000 2.974 46 H HA 0.401 nan 4.556 nan 0.000 0.366 46 H C -1.459 174.013 175.328 0.240 0.000 1.155 46 H CA -1.296 54.836 56.048 0.141 0.000 1.186 46 H CB 3.928 33.688 29.762 -0.003 0.000 1.799 46 H HN 0.156 8.506 8.280 0.117 0.000 0.541 47 N N 1.240 120.203 118.700 0.438 0.000 2.831 47 N HA 0.517 nan 4.740 nan 0.000 0.276 47 N C -1.698 174.113 175.510 0.501 0.000 1.416 47 N CA -1.725 51.567 53.050 0.403 0.000 0.799 47 N CB 2.745 41.432 38.487 0.333 0.000 1.554 47 N HN -0.221 8.435 8.380 0.459 0.000 0.541 48 W N -0.417 120.994 121.300 0.184 0.000 2.756 48 W HA 0.255 nan 4.660 nan 0.000 0.333 48 W C -2.410 174.084 176.519 -0.042 0.000 1.025 48 W CA -0.819 56.563 57.345 0.062 0.000 1.246 48 W CB 2.759 32.209 29.460 -0.017 0.000 1.358 48 W HN 0.159 8.616 8.180 0.462 0.000 0.444 49 V N 8.542 128.065 119.914 -0.651 0.000 2.604 49 V HA 0.717 nan 4.120 nan 0.000 0.305 49 V C -2.350 172.907 176.094 -1.395 0.000 1.043 49 V CA -1.839 59.999 62.300 -0.771 0.000 0.888 49 V CB 2.678 34.114 31.823 -0.645 0.000 0.995 49 V HN 0.880 8.570 8.190 -0.834 0.000 0.429 50 L N 6.924 127.576 121.223 -0.951 0.000 2.313 50 L HA 0.875 nan 4.340 nan 0.000 0.283 50 L C -2.400 174.290 176.870 -0.300 0.000 1.013 50 L CA -1.401 52.977 54.840 -0.769 0.000 0.816 50 L CB 2.703 44.340 42.059 -0.704 0.000 1.236 50 L HN 0.154 8.036 8.230 -0.581 0.000 0.419 51 S N 4.679 120.365 115.700 -0.024 0.000 2.720 51 S HA 0.593 nan 4.470 nan 0.000 0.287 51 S C -1.359 173.397 174.600 0.260 0.000 1.168 51 S CA -1.958 56.339 58.200 0.162 0.000 0.832 51 S CB 3.077 66.430 63.200 0.255 0.000 1.166 51 S HN 0.491 8.810 8.310 0.015 0.000 0.493 52 T N -4.601 110.052 114.554 0.165 0.000 2.860 52 T HA 0.168 nan 4.350 nan 0.000 0.299 52 T C 1.541 176.223 174.700 -0.030 0.000 1.045 52 T CA -0.775 61.293 62.100 -0.052 0.000 1.071 52 T CB 0.617 69.395 68.868 -0.150 0.000 0.985 52 T HN 0.487 8.811 8.240 0.139 0.000 0.537 53 A N 3.440 126.201 122.820 -0.099 0.000 1.948 53 A HA -0.350 nan 4.320 nan 0.000 0.220 53 A C 1.661 179.198 177.584 -0.077 0.000 1.177 53 A CA 3.126 55.126 52.037 -0.062 0.000 0.636 53 A CB -0.795 18.158 19.000 -0.078 0.000 0.815 53 A HN 0.588 8.509 8.150 -0.207 0.104 0.449 54 A N -3.642 119.128 122.820 -0.084 0.000 2.066 54 A HA -0.148 nan 4.320 nan 0.000 0.218 54 A C 1.038 178.580 177.584 -0.069 0.000 1.157 54 A CA 2.089 54.081 52.037 -0.075 0.000 0.670 54 A CB -0.480 18.479 19.000 -0.070 0.000 0.804 54 A HN 0.223 8.298 8.150 -0.102 0.014 0.453 55 D N -2.629 117.740 120.400 -0.051 0.000 2.354 55 D HA 0.178 nan 4.640 nan 0.000 0.209 55 D C 0.907 177.159 176.300 -0.081 0.000 1.015 55 D CA 1.085 55.062 54.000 -0.039 0.000 0.867 55 D CB 0.363 41.168 40.800 0.009 0.000 0.933 55 D HN -0.267 7.925 8.370 -0.039 0.154 0.520 56 M N 0.499 120.002 119.600 -0.162 0.000 2.110 56 M HA -0.524 nan 4.480 nan 0.000 0.257 56 M C 0.943 176.990 176.300 -0.422 0.000 1.071 56 M CA 4.806 59.828 55.300 -0.462 0.000 1.096 56 M CB -0.062 32.164 32.600 -0.623 0.000 1.300 56 M HN -0.877 7.288 8.290 -0.125 0.050 0.411 57 Q N -1.947 117.688 119.800 -0.276 0.000 2.170 57 Q HA -0.279 nan 4.340 nan 0.000 0.203 57 Q C 2.375 178.291 176.000 -0.140 0.000 0.976 57 Q CA 3.607 59.288 55.803 -0.203 0.000 0.858 57 Q CB -1.109 27.544 28.738 -0.142 0.000 0.907 57 Q HN 0.329 8.459 8.270 -0.234 0.000 0.433 58 G N -0.798 107.937 108.800 -0.108 0.000 2.421 58 G HA2 -0.328 nan 3.960 nan 0.000 0.216 58 G HA3 -0.328 nan 3.960 nan 0.000 0.216 58 G C 1.200 176.072 174.900 -0.048 0.000 1.171 58 G CA 1.987 47.049 45.100 -0.064 0.000 0.775 58 G HN -0.600 7.608 8.290 -0.114 0.014 0.543 59 V N 3.260 123.149 119.914 -0.042 0.000 2.295 59 V HA -0.399 nan 4.120 nan 0.000 0.246 59 V C 2.099 178.202 176.094 0.015 0.000 1.049 59 V CA 4.149 66.462 62.300 0.022 0.000 1.024 59 V CB -0.645 31.259 31.823 0.135 0.000 0.648 59 V HN -0.296 7.854 8.190 -0.066 0.000 0.447 60 V N -1.290 118.587 119.914 -0.061 0.000 2.332 60 V HA -0.530 nan 4.120 nan 0.000 0.248 60 V C 2.087 178.154 176.094 -0.045 0.000 1.055 60 V CA 4.996 67.262 62.300 -0.057 0.000 1.038 60 V CB -1.143 30.581 31.823 -0.166 0.000 0.651 60 V HN 0.461 8.556 8.190 -0.159 0.000 0.450 61 T N 1.866 116.387 114.554 -0.055 0.000 2.737 61 T HA -0.297 nan 4.350 nan 0.000 0.265 61 T C 1.726 176.414 174.700 -0.021 0.000 1.038 61 T CA 5.027 67.101 62.100 -0.043 0.000 1.144 61 T CB -0.593 68.247 68.868 -0.046 0.000 0.866 61 T HN 0.151 8.349 8.240 -0.071 0.000 0.434 62 D N 1.285 121.678 120.400 -0.012 0.000 2.183 62 D HA -0.093 nan 4.640 nan 0.000 0.203 62 D C 2.338 178.649 176.300 0.018 0.000 0.969 62 D CA 2.767 56.767 54.000 -0.000 0.000 0.842 62 D CB -0.637 40.162 40.800 -0.002 0.000 0.957 62 D HN -0.129 8.231 8.370 -0.017 0.000 0.484 63 G N -0.424 108.397 108.800 0.035 0.000 2.402 63 G HA2 -0.264 nan 3.960 nan 0.000 0.216 63 G HA3 -0.264 nan 3.960 nan 0.000 0.216 63 G C 0.625 175.606 174.900 0.135 0.000 1.162 63 G CA 1.731 46.877 45.100 0.078 0.000 0.777 63 G HN 0.232 8.538 8.290 0.027 0.000 0.539 64 M N 1.806 121.445 119.600 0.066 0.000 2.108 64 M HA -0.339 nan 4.480 nan 0.000 0.261 64 M C 2.228 178.578 176.300 0.084 0.000 1.066 64 M CA 3.262 58.588 55.300 0.044 0.000 1.107 64 M CB 0.030 32.593 32.600 -0.061 0.000 1.356 64 M HN -0.513 7.789 8.290 0.020 0.000 0.406 65 A N -2.990 119.852 122.820 0.037 0.000 2.168 65 A HA -0.076 nan 4.320 nan 0.000 0.215 65 A C 0.887 178.478 177.584 0.012 0.000 1.152 65 A CA 1.926 53.974 52.037 0.018 0.000 0.716 65 A CB -0.737 18.264 19.000 0.001 0.000 0.794 65 A HN -0.185 7.978 8.150 0.022 0.000 0.465 66 S N -1.989 113.723 115.700 0.019 0.000 2.436 66 S HA -0.069 nan 4.470 nan 0.000 0.228 66 S C -0.100 174.437 174.600 -0.106 0.000 1.014 66 S CA 0.916 59.099 58.200 -0.029 0.000 0.950 66 S CB 0.630 63.817 63.200 -0.021 0.000 0.784 66 S HN -0.472 7.698 8.310 0.052 0.170 0.504 67 G N -2.278 106.430 108.800 -0.152 0.000 2.781 67 G HA2 -0.276 nan 3.960 nan 0.000 0.683 67 G HA3 -0.276 nan 3.960 nan 0.000 0.683 67 G C 0.160 174.509 174.900 -0.918 0.000 1.390 67 G CA -0.617 44.235 45.100 -0.415 0.000 0.850 67 G HN -0.782 7.522 8.290 0.022 0.000 0.557 68 L N 1.416 122.024 121.223 -1.026 0.000 2.043 68 L HA -0.310 nan 4.340 nan 0.000 0.212 68 L C 0.747 177.401 176.870 -0.360 0.000 1.075 68 L CA 2.723 57.093 54.840 -0.784 0.000 0.752 68 L CB -0.069 41.826 42.059 -0.273 0.000 0.891 68 L HN 0.668 8.479 8.230 -0.698 0.000 0.432 69 D N -4.281 115.972 120.400 -0.245 0.000 2.351 69 D HA -0.245 nan 4.640 nan 0.000 0.216 69 D C 0.662 176.895 176.300 -0.112 0.000 0.968 69 D CA 2.221 56.142 54.000 -0.131 0.000 0.899 69 D CB -0.642 40.100 40.800 -0.095 0.000 0.907 69 D HN 0.236 8.434 8.370 -0.259 0.017 0.514 70 K N -2.080 118.224 120.400 -0.161 0.000 2.618 70 K HA 0.276 nan 4.320 nan 0.000 0.207 70 K C -1.162 175.394 176.600 -0.073 0.000 1.058 70 K CA -1.665 54.565 56.287 -0.095 0.000 1.086 70 K CB -0.011 32.438 32.500 -0.086 0.000 0.827 70 K HN -0.445 7.465 8.250 -0.268 0.179 0.481 71 D N -0.794 119.559 120.400 -0.079 0.000 2.860 71 D HA -0.426 nan 4.640 nan 0.000 0.229 71 D C -0.736 175.644 176.300 0.134 0.000 1.169 71 D CA 1.768 55.791 54.000 0.038 0.000 0.737 71 D CB -1.537 39.330 40.800 0.111 0.000 1.080 71 D HN -0.196 8.036 8.370 -0.113 0.070 0.424 72 Y N -6.907 113.403 120.300 0.017 0.000 3.168 72 Y HA -0.475 nan 4.550 nan 0.000 0.207 72 Y C -1.679 174.213 175.900 -0.014 0.000 1.280 72 Y CA 1.429 59.518 58.100 -0.018 0.000 1.235 72 Y CB -2.459 35.979 38.460 -0.037 0.000 1.370 72 Y HN -0.450 7.594 8.280 -0.310 0.050 0.537 73 L N -2.745 118.519 121.223 0.069 0.000 2.445 73 L HA 0.209 nan 4.340 nan 0.000 0.262 73 L C -1.493 175.367 176.870 -0.017 0.000 0.974 73 L CA -1.461 53.383 54.840 0.007 0.000 0.822 73 L CB 4.458 46.465 42.059 -0.087 0.000 1.339 73 L HN -0.463 7.779 8.230 0.020 0.000 0.409 74 K N 4.715 125.105 120.400 -0.017 0.000 2.339 74 K HA 0.216 nan 4.320 nan 0.000 0.286 74 K C -2.032 174.553 176.600 -0.025 0.000 1.050 74 K CA -2.734 53.544 56.287 -0.016 0.000 0.956 74 K CB 0.316 32.812 32.500 -0.008 0.000 0.990 74 K HN 0.458 8.701 8.250 -0.012 0.000 0.475 75 P HA -0.173 nan 4.420 nan 0.000 0.258 75 P C -1.320 175.979 177.300 -0.000 0.000 1.172 75 P CA 0.925 64.021 63.100 -0.006 0.000 0.762 75 P CB 0.139 31.838 31.700 -0.001 0.000 0.764 76 D N 1.367 121.771 120.400 0.007 0.000 2.735 76 D HA -0.427 nan 4.640 nan 0.000 0.235 76 D C -0.940 175.366 176.300 0.009 0.000 1.175 76 D CA 1.135 55.145 54.000 0.017 0.000 0.683 76 D CB -1.057 39.757 40.800 0.022 0.000 1.008 76 D HN 0.158 8.533 8.370 0.008 0.000 0.416 77 D N -0.646 119.752 120.400 -0.002 0.000 2.358 77 D HA 0.033 nan 4.640 nan 0.000 0.258 77 D C 1.365 177.672 176.300 0.011 0.000 1.223 77 D CA -0.360 53.640 54.000 -0.001 0.000 0.886 77 D CB 0.929 41.722 40.800 -0.012 0.000 1.120 77 D HN -0.497 7.864 8.370 -0.016 0.000 0.482 78 S N 6.648 122.358 115.700 0.016 0.000 2.547 78 S HA -0.106 nan 4.470 nan 0.000 0.235 78 S C 0.983 175.599 174.600 0.027 0.000 0.980 78 S CA 2.295 60.509 58.200 0.023 0.000 0.941 78 S CB -0.287 62.925 63.200 0.020 0.000 0.763 78 S HN 0.410 8.728 8.310 0.013 0.000 0.532 79 R N -0.024 120.492 120.500 0.026 0.000 2.240 79 R HA 0.027 nan 4.340 nan 0.000 0.203 79 R C -0.384 175.944 176.300 0.046 0.000 1.011 79 R CA 0.517 56.639 56.100 0.037 0.000 1.007 79 R CB 0.590 30.911 30.300 0.036 0.000 0.911 79 R HN -0.717 7.726 8.270 0.021 -0.161 0.468 80 V N 0.316 120.249 119.914 0.031 0.000 2.408 80 V HA -0.029 nan 4.120 nan 0.000 0.267 80 V C 0.010 176.113 176.094 0.014 0.000 1.047 80 V CA 0.731 63.040 62.300 0.015 0.000 0.937 80 V CB -0.256 31.560 31.823 -0.011 0.000 0.999 80 V HN -0.740 7.421 8.190 0.024 0.044 0.472 81 I N 7.387 127.935 120.570 -0.037 0.000 2.193 81 I HA -0.171 nan 4.170 nan 0.000 0.240 81 I C -0.777 175.297 176.117 -0.071 0.000 1.084 81 I CA 2.381 63.635 61.300 -0.076 0.000 1.365 81 I CB 0.743 38.626 38.000 -0.194 0.000 1.064 81 I HN 0.552 8.724 8.210 -0.064 0.000 0.410 82 A N -5.589 117.170 122.820 -0.102 0.000 2.609 82 A HA 0.441 nan 4.320 nan 0.000 0.291 82 A C -3.111 174.559 177.584 0.143 0.000 1.096 82 A CA -0.780 51.254 52.037 -0.005 0.000 0.684 82 A CB 2.279 21.177 19.000 -0.170 0.000 1.282 82 A HN -0.827 7.234 8.150 -0.148 0.000 0.412 83 H N -4.076 115.073 119.070 0.133 0.000 3.043 83 H HA 0.522 nan 4.556 nan 0.000 0.317 83 H C -1.025 174.432 175.328 0.215 0.000 1.321 83 H CA -0.738 55.415 56.048 0.175 0.000 1.243 83 H CB 2.091 31.885 29.762 0.053 0.000 1.924 83 H HN -0.235 8.006 8.280 -0.064 0.000 0.527 84 T N -3.321 111.382 114.554 0.249 0.000 2.849 84 T HA 0.329 nan 4.350 nan 0.000 0.276 84 T C -0.160 174.693 174.700 0.254 0.000 0.971 84 T CA -1.703 60.487 62.100 0.151 0.000 0.949 84 T CB 1.103 70.088 68.868 0.195 0.000 1.093 84 T HN 0.184 8.673 8.240 0.415 0.000 0.545 85 K N -1.326 119.189 120.400 0.191 0.000 2.155 85 K HA 0.235 nan 4.320 nan 0.000 0.237 85 K C -0.875 175.862 176.600 0.228 0.000 1.040 85 K CA -2.308 54.108 56.287 0.215 0.000 0.912 85 K CB 0.617 33.203 32.500 0.143 0.000 1.137 85 K HN -0.019 8.594 8.250 0.133 -0.284 0.498 86 L N 0.777 122.130 121.223 0.217 0.000 2.265 86 L HA 0.230 nan 4.340 nan 0.000 0.288 86 L C -1.229 175.757 176.870 0.193 0.000 1.058 86 L CA -0.449 54.535 54.840 0.241 0.000 0.809 86 L CB 1.037 43.265 42.059 0.282 0.000 1.179 86 L HN -0.308 8.308 8.230 0.188 -0.273 0.429 87 I N -0.439 120.253 120.570 0.204 0.000 2.797 87 I HA 0.702 nan 4.170 nan 0.000 0.307 87 I C -1.449 174.784 176.117 0.193 0.000 1.033 87 I CA -2.732 58.675 61.300 0.178 0.000 1.071 87 I CB 3.436 41.549 38.000 0.188 0.000 1.255 87 I HN 0.550 8.904 8.210 0.240 0.000 0.445 88 G N -1.154 107.719 108.800 0.123 0.000 2.820 88 G HA2 0.466 nan 3.960 nan 0.000 0.291 88 G HA3 0.466 nan 3.960 nan 0.000 0.291 88 G C -0.758 174.061 174.900 -0.135 0.000 1.323 88 G CA -2.246 42.865 45.100 0.017 0.000 1.055 88 G HN -0.361 8.246 8.290 0.095 -0.261 0.520 89 S N 1.555 116.968 115.700 -0.478 0.000 2.560 89 S HA -0.297 nan 4.470 nan 0.000 0.284 89 S C 1.304 175.811 174.600 -0.155 0.000 1.327 89 S CA 2.193 60.100 58.200 -0.489 0.000 1.055 89 S CB -0.209 62.721 63.200 -0.449 0.000 0.868 89 S HN -0.403 7.634 8.310 -0.455 0.000 0.506 90 G N 6.087 114.848 108.800 -0.065 0.000 2.212 90 G HA2 -0.341 nan 3.960 nan 0.000 0.266 90 G HA3 -0.341 nan 3.960 nan 0.000 0.266 90 G C -0.537 174.373 174.900 0.017 0.000 0.978 90 G CA 0.391 45.484 45.100 -0.012 0.000 0.632 90 G HN 0.525 8.787 8.290 -0.048 0.000 0.537 91 E N -0.138 120.084 120.200 0.036 0.000 2.280 91 E HA 0.207 nan 4.350 nan 0.000 0.261 91 E C -1.748 174.902 176.600 0.083 0.000 1.088 91 E CA -0.739 55.695 56.400 0.056 0.000 0.915 91 E CB 1.610 31.348 29.700 0.064 0.000 1.141 91 E HN -0.597 7.693 8.360 0.028 0.087 0.433 92 K N -0.232 120.209 120.400 0.069 0.000 2.527 92 K HA 0.415 nan 4.320 nan 0.000 0.260 92 K C -2.191 174.442 176.600 0.054 0.000 0.937 92 K CA -0.841 55.483 56.287 0.062 0.000 0.826 92 K CB 2.736 35.256 32.500 0.033 0.000 1.359 92 K HN -0.258 8.026 8.250 0.056 0.000 0.434 93 D N 2.796 123.225 120.400 0.048 0.000 2.661 93 D HA 0.297 nan 4.640 nan 0.000 0.228 93 D C -2.250 174.049 176.300 -0.002 0.000 1.210 93 D CA -0.799 53.220 54.000 0.032 0.000 0.826 93 D CB 3.173 44.010 40.800 0.063 0.000 1.542 93 D HN 0.176 8.576 8.370 0.050 0.000 0.447 94 S N 1.126 116.811 115.700 -0.024 0.000 2.568 94 S HA 0.884 nan 4.470 nan 0.000 0.293 94 S C -1.891 172.681 174.600 -0.047 0.000 1.089 94 S CA -1.259 56.903 58.200 -0.064 0.000 0.945 94 S CB 3.405 66.555 63.200 -0.083 0.000 1.077 94 S HN -0.033 8.267 8.310 -0.016 0.000 0.485 95 V N 0.762 120.644 119.914 -0.054 0.000 2.925 95 V HA 0.446 nan 4.120 nan 0.000 0.311 95 V C -2.421 173.682 176.094 0.014 0.000 1.104 95 V CA -1.219 61.086 62.300 0.008 0.000 0.954 95 V CB 3.980 35.851 31.823 0.079 0.000 1.022 95 V HN 0.390 8.519 8.190 -0.102 0.000 0.427 96 T N 7.487 122.061 114.554 0.032 0.000 2.841 96 T HA 0.834 nan 4.350 nan 0.000 0.283 96 T C -1.016 173.739 174.700 0.092 0.000 1.000 96 T CA -0.736 61.337 62.100 -0.046 0.000 0.977 96 T CB 1.284 70.100 68.868 -0.086 0.000 0.979 96 T HN 0.118 8.383 8.240 0.041 0.000 0.446 97 F N 1.069 121.045 119.950 0.042 0.000 2.626 97 F HA 0.419 nan 4.527 nan 0.000 0.311 97 F C -2.204 173.626 175.800 0.051 0.000 1.088 97 F CA -2.906 55.123 58.000 0.049 0.000 0.949 97 F CB 2.714 41.757 39.000 0.071 0.000 1.322 97 F HN 0.576 8.525 8.300 -0.585 0.000 0.461 98 D N 1.373 121.886 120.400 0.189 0.000 2.348 98 D HA 0.019 nan 4.640 nan 0.000 0.253 98 D C 1.126 177.517 176.300 0.151 0.000 1.161 98 D CA 1.130 55.184 54.000 0.090 0.000 0.876 98 D CB 0.384 41.232 40.800 0.080 0.000 1.160 98 D HN -0.057 8.467 8.370 0.256 0.000 0.459 99 V N 4.153 124.100 119.914 0.055 0.000 2.867 99 V HA -0.336 nan 4.120 nan 0.000 0.260 99 V C 1.698 177.831 176.094 0.065 0.000 1.099 99 V CA 3.158 65.499 62.300 0.068 0.000 1.122 99 V CB -0.686 31.137 31.823 0.000 0.000 0.708 99 V HN -0.085 8.101 8.190 -0.006 0.000 0.490 100 S N -0.699 115.037 115.700 0.059 0.000 2.447 100 S HA -0.291 nan 4.470 nan 0.000 0.233 100 S C 1.271 175.903 174.600 0.054 0.000 1.006 100 S CA 2.710 60.939 58.200 0.048 0.000 0.957 100 S CB -0.505 62.721 63.200 0.042 0.000 0.773 100 S HN 0.333 8.630 8.310 0.057 0.048 0.507 101 K N 0.160 120.603 120.400 0.073 0.000 2.283 101 K HA -0.162 nan 4.320 nan 0.000 0.202 101 K C -0.506 176.095 176.600 0.002 0.000 1.048 101 K CA 1.447 57.765 56.287 0.052 0.000 0.948 101 K CB 0.377 32.920 32.500 0.071 0.000 0.742 101 K HN -0.528 7.637 8.250 0.106 0.149 0.458 102 L N -1.665 119.538 121.223 -0.034 0.000 2.282 102 L HA 0.126 nan 4.340 nan 0.000 0.288 102 L C -0.702 176.196 176.870 0.048 0.000 1.033 102 L CA -0.933 53.830 54.840 -0.128 0.000 0.807 102 L CB 0.244 42.114 42.059 -0.314 0.000 1.209 102 L HN -0.602 7.483 8.230 0.011 0.151 0.423 103 K N 4.181 124.702 120.400 0.201 0.000 2.118 103 K HA 0.110 nan 4.320 nan 0.000 0.267 103 K C -0.215 176.505 176.600 0.200 0.000 0.991 103 K CA -0.702 55.697 56.287 0.188 0.000 0.916 103 K CB 1.731 34.342 32.500 0.184 0.000 1.041 103 K HN 0.120 8.580 8.250 0.351 0.000 0.455 104 E N 2.715 122.982 120.200 0.112 0.000 2.373 104 E HA -0.073 nan 4.350 nan 0.000 0.263 104 E C 0.353 176.990 176.600 0.061 0.000 1.073 104 E CA 0.422 56.871 56.400 0.083 0.000 0.894 104 E CB 0.547 30.278 29.700 0.052 0.000 1.008 104 E HN 0.290 8.703 8.360 0.088 0.000 0.420 105 G N 3.133 111.957 108.800 0.041 0.000 2.273 105 G HA2 -0.407 nan 3.960 nan 0.000 0.280 105 G HA3 -0.407 nan 3.960 nan 0.000 0.280 105 G C -1.286 173.601 174.900 -0.021 0.000 1.047 105 G CA 0.349 45.456 45.100 0.010 0.000 0.869 105 G HN 0.429 8.748 8.290 0.048 0.000 0.502 106 E N -1.803 118.370 120.200 -0.046 0.000 2.375 106 E HA 0.117 nan 4.350 nan 0.000 0.280 106 E C -2.098 174.332 176.600 -0.283 0.000 0.972 106 E CA -1.269 55.030 56.400 -0.168 0.000 0.782 106 E CB 2.060 31.645 29.700 -0.192 0.000 1.229 106 E HN -0.221 8.135 8.360 -0.006 0.000 0.439 107 Q N 1.562 121.131 119.800 -0.385 0.000 2.274 107 Q HA 0.432 nan 4.340 nan 0.000 0.260 107 Q C -1.091 174.555 176.000 -0.589 0.000 0.974 107 Q CA -1.184 54.423 55.803 -0.327 0.000 0.876 107 Q CB 1.729 30.377 28.738 -0.151 0.000 1.297 107 Q HN 0.281 8.352 8.270 -0.333 0.000 0.446 108 Y N 0.659 120.958 120.300 -0.002 0.000 2.524 108 Y HA 0.685 nan 4.550 nan 0.000 0.344 108 Y C -1.039 174.866 175.900 0.009 0.000 1.012 108 Y CA -1.635 56.461 58.100 -0.006 0.000 1.068 108 Y CB 3.265 41.706 38.460 -0.030 0.000 1.249 108 Y HN 0.417 8.740 8.280 0.072 0.000 0.468 109 M N 0.839 120.555 119.600 0.194 0.000 2.457 109 M HA 0.567 nan 4.480 nan 0.000 0.300 109 M C -2.052 174.302 176.300 0.089 0.000 1.141 109 M CA -1.244 54.166 55.300 0.185 0.000 0.901 109 M CB 4.473 37.226 32.600 0.256 0.000 1.687 109 M HN 0.470 8.900 8.290 0.233 0.000 0.449 110 S N 1.287 116.952 115.700 -0.059 0.000 2.503 110 S HA 0.932 nan 4.470 nan 0.000 0.301 110 S C -1.457 172.961 174.600 -0.303 0.000 1.087 110 S CA -1.424 56.408 58.200 -0.613 0.000 1.042 110 S CB 2.178 64.995 63.200 -0.638 0.000 1.043 110 S HN 0.709 9.052 8.310 0.055 0.000 0.489 111 F N -3.845 115.947 119.950 -0.263 0.000 2.817 111 F HA 0.693 nan 4.527 nan 0.000 0.317 111 F C -2.289 173.603 175.800 0.154 0.000 1.168 111 F CA -1.748 56.284 58.000 0.053 0.000 0.911 111 F CB 1.746 40.753 39.000 0.012 0.000 1.337 111 F HN 0.422 7.865 8.300 -1.429 0.000 0.464 112 C N 0.495 120.058 119.300 0.437 0.000 2.319 112 C HA 0.606 nan 4.460 nan 0.000 0.335 112 C C 0.576 175.769 174.990 0.338 0.000 1.274 112 C CA -1.970 57.263 59.018 0.359 0.000 1.806 112 C CB 2.109 30.009 27.740 0.266 0.000 2.329 112 C HN 0.203 8.712 8.230 0.465 0.000 0.524 113 T N 5.086 119.800 114.554 0.266 0.000 3.105 113 T HA 0.110 nan 4.350 nan 0.000 0.253 113 T C -0.229 174.431 174.700 -0.066 0.000 1.047 113 T CA -1.396 60.799 62.100 0.158 0.000 0.944 113 T CB -0.499 68.479 68.868 0.183 0.000 1.016 113 T HN 0.286 9.020 8.240 0.259 -0.339 0.544 114 F N 5.206 125.015 119.950 -0.234 0.000 2.543 114 F HA 0.075 nan 4.527 nan 0.000 0.375 114 F C -1.611 173.816 175.800 -0.620 0.000 1.075 114 F CA -2.718 54.881 58.000 -0.668 0.000 1.225 114 F CB 1.827 40.326 39.000 -0.835 0.000 1.099 114 F HN -0.992 7.358 8.300 0.176 0.056 0.561 115 P HA -0.111 nan 4.420 nan 0.000 0.267 115 P C -0.720 176.458 177.300 -0.203 0.000 1.209 115 P CA 0.682 63.456 63.100 -0.544 0.000 0.763 115 P CB -0.468 30.866 31.700 -0.609 0.000 0.816 116 G N 3.941 112.727 108.800 -0.024 0.000 2.232 116 G HA2 -0.338 nan 3.960 nan 0.000 0.226 116 G HA3 -0.338 nan 3.960 nan 0.000 0.226 116 G C 0.637 175.692 174.900 0.258 0.000 0.996 116 G CA 0.118 45.291 45.100 0.122 0.000 0.626 116 G HN 0.413 8.667 8.290 -0.060 0.000 0.509 117 H N 1.802 120.919 119.070 0.079 0.000 2.415 117 H HA 0.001 nan 4.556 nan 0.000 0.297 117 H C 1.881 177.222 175.328 0.023 0.000 1.048 117 H CA 1.693 57.777 56.048 0.060 0.000 1.365 117 H CB 0.585 30.418 29.762 0.119 0.000 1.421 117 H HN 0.076 8.436 8.280 0.262 0.077 0.533 118 S N -0.093 115.705 115.700 0.164 0.000 2.407 118 S HA -0.374 nan 4.470 nan 0.000 0.235 118 S C 0.575 175.208 174.600 0.054 0.000 1.036 118 S CA 3.103 61.368 58.200 0.109 0.000 1.013 118 S CB -0.622 62.599 63.200 0.035 0.000 0.820 118 S HN 0.109 8.512 8.310 0.156 0.000 0.476 119 A N -0.935 121.904 122.820 0.032 0.000 2.019 119 A HA -0.121 nan 4.320 nan 0.000 0.219 119 A C 1.429 179.022 177.584 0.016 0.000 1.164 119 A CA 2.206 54.251 52.037 0.012 0.000 0.644 119 A CB 0.134 19.137 19.000 0.006 0.000 0.805 119 A HN -0.016 8.131 8.150 0.044 0.029 0.449 120 L N -4.860 116.368 121.223 0.008 0.000 2.547 120 L HA 0.121 nan 4.340 nan 0.000 0.218 120 L C 0.915 177.783 176.870 -0.003 0.000 1.048 120 L CA 0.678 55.511 54.840 -0.012 0.000 0.859 120 L CB 1.259 43.285 42.059 -0.056 0.000 1.128 120 L HN -0.140 7.964 8.230 0.012 0.133 0.483 121 M N 0.351 119.933 119.600 -0.030 0.000 3.176 121 M HA 0.050 nan 4.480 nan 0.000 0.284 121 M C -1.983 174.476 176.300 0.266 0.000 1.392 121 M CA 0.186 55.454 55.300 -0.053 0.000 1.520 121 M CB -1.226 31.095 32.600 -0.464 0.000 1.100 121 M HN 0.200 8.374 8.290 -0.019 0.105 0.555 122 K N 0.260 120.844 120.400 0.307 0.000 2.556 122 K HA 0.713 nan 4.320 nan 0.000 0.274 122 K C -1.900 174.840 176.600 0.235 0.000 0.966 122 K CA -0.894 55.577 56.287 0.306 0.000 0.865 122 K CB 3.878 36.501 32.500 0.206 0.000 1.444 122 K HN -0.263 8.094 8.250 0.246 0.040 0.433 123 G N -0.398 108.515 108.800 0.188 0.000 2.506 123 G HA2 0.328 nan 3.960 nan 0.000 0.292 123 G HA3 0.328 nan 3.960 nan 0.000 0.292 123 G C -2.440 172.528 174.900 0.113 0.000 1.425 123 G CA 0.741 45.922 45.100 0.136 0.000 0.788 123 G HN 0.146 8.558 8.290 0.203 0.000 0.490 124 T N -2.228 112.383 114.554 0.095 0.000 2.918 124 T HA 0.624 nan 4.350 nan 0.000 0.283 124 T C -1.260 173.499 174.700 0.100 0.000 1.001 124 T CA -2.007 60.147 62.100 0.090 0.000 1.041 124 T CB 1.580 70.490 68.868 0.069 0.000 1.028 124 T HN 0.162 8.456 8.240 0.090 0.000 0.511 125 L N 2.232 123.523 121.223 0.114 0.000 2.353 125 L HA 0.548 nan 4.340 nan 0.000 0.270 125 L C -1.239 175.687 176.870 0.093 0.000 1.003 125 L CA -0.666 54.235 54.840 0.102 0.000 0.862 125 L CB 2.072 44.195 42.059 0.106 0.000 1.221 125 L HN -0.227 8.082 8.230 0.132 0.000 0.430 126 T N 8.549 123.135 114.554 0.053 0.000 2.913 126 T HA 0.247 nan 4.350 nan 0.000 0.297 126 T C -1.882 172.823 174.700 0.009 0.000 1.029 126 T CA 0.350 62.475 62.100 0.042 0.000 1.104 126 T CB 0.906 69.792 68.868 0.030 0.000 0.964 126 T HN 0.425 8.693 8.240 0.046 0.000 0.532 127 L N 4.337 125.573 121.223 0.021 0.000 2.372 127 L HA 0.758 nan 4.340 nan 0.000 0.274 127 L C -1.690 175.183 176.870 0.005 0.000 0.988 127 L CA -0.757 54.080 54.840 -0.005 0.000 0.833 127 L CB 1.702 43.779 42.059 0.029 0.000 1.236 127 L HN 0.220 8.474 8.230 0.040 0.000 0.410 128 K N 0.000 120.397 120.400 -0.005 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.291 56.287 0.007 0.000 0.838 128 K CB 0.000 32.506 32.500 0.010 0.000 1.064 128 K HN 0.000 8.238 8.250 -0.021 0.000 0.543