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 3kh2_1_C DATA FIRST_RESID 2 DATA SEQUENCE RHISPEELIA LHDANISRYG GLPGXSDPGR AEAIIGRVQA RVAYEEITDL DATA SEQUENCE FEVSATYLVA TARGHISNDA NKRTALNSAL LFLRRNGVQV FDSPELADLT DATA SEQUENCE VGAATGEISV SSVADTLRRL YG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.272 176.300 -0.047 0.000 0.893 2 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 2 R CB 0.000 30.224 30.300 -0.127 0.000 0.687 3 H N 2.434 121.633 119.070 0.216 0.000 2.737 3 H HA 0.546 5.101 4.556 -0.001 0.000 0.358 3 H C -0.027 175.428 175.328 0.212 0.000 1.187 3 H CA -0.743 55.504 56.048 0.332 0.000 1.221 3 H CB 1.932 31.870 29.762 0.292 0.000 1.799 3 H HN 0.350 nan 8.280 nan 0.000 0.568 4 I N 1.495 122.301 120.570 0.394 0.000 2.353 4 I HA 0.090 4.259 4.170 -0.001 0.000 0.293 4 I C 0.791 177.055 176.117 0.245 0.000 0.992 4 I CA -0.482 60.956 61.300 0.230 0.000 1.268 4 I CB 1.438 39.515 38.000 0.128 0.000 1.387 4 I HN 0.429 nan 8.210 nan 0.000 0.478 5 S N 5.715 121.504 115.700 0.149 0.000 2.632 5 S HA 0.408 4.877 4.470 -0.001 0.000 0.271 5 S C -1.967 172.686 174.600 0.088 0.000 1.260 5 S CA -1.228 57.036 58.200 0.107 0.000 1.010 5 S CB 1.595 64.839 63.200 0.073 0.000 0.965 5 S HN 0.351 nan 8.310 nan 0.000 0.534 6 P HA -0.107 nan 4.420 nan 0.000 0.216 6 P C 0.938 178.260 177.300 0.037 0.000 1.153 6 P CA 1.387 64.512 63.100 0.042 0.000 0.858 6 P CB -0.029 31.682 31.700 0.019 0.000 0.789 7 E N -0.301 119.919 120.200 0.033 0.000 2.110 7 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 7 E C 1.940 178.561 176.600 0.036 0.000 0.988 7 E CA 1.146 57.562 56.400 0.027 0.000 0.804 7 E CB -0.674 29.040 29.700 0.023 0.000 0.745 7 E HN 0.439 nan 8.360 nan 0.000 0.458 8 E N 0.015 120.243 120.200 0.047 0.000 2.072 8 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 8 E C 1.954 178.590 176.600 0.061 0.000 0.982 8 E CA 0.484 56.914 56.400 0.050 0.000 0.803 8 E CB -0.084 29.648 29.700 0.053 0.000 0.755 8 E HN 0.092 nan 8.360 nan 0.000 0.453 9 L N 1.406 122.674 121.223 0.074 0.000 2.012 9 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 9 L C 2.093 179.015 176.870 0.086 0.000 1.073 9 L CA 1.569 56.462 54.840 0.089 0.000 0.748 9 L CB -0.312 41.807 42.059 0.100 0.000 0.891 9 L HN 0.158 nan 8.230 nan 0.000 0.431 10 I N -0.793 119.808 120.570 0.052 0.000 2.226 10 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 10 I C 2.548 178.709 176.117 0.073 0.000 1.100 10 I CA 1.174 62.493 61.300 0.032 0.000 1.374 10 I CB -0.861 37.132 38.000 -0.011 0.000 1.057 10 I HN 0.366 nan 8.210 nan 0.000 0.413 11 A N 1.070 123.925 122.820 0.059 0.000 1.865 11 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 11 A C 2.268 179.897 177.584 0.075 0.000 1.191 11 A CA 1.737 53.808 52.037 0.057 0.000 0.623 11 A CB -0.986 18.038 19.000 0.040 0.000 0.826 11 A HN 0.389 nan 8.150 nan 0.000 0.444 12 L N -0.697 120.575 121.223 0.080 0.000 2.079 12 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 12 L C 2.370 179.300 176.870 0.101 0.000 1.081 12 L CA 2.717 57.603 54.840 0.078 0.000 0.752 12 L CB -0.836 41.266 42.059 0.071 0.000 0.896 12 L HN 0.659 nan 8.230 nan 0.000 0.433 13 H N -0.530 118.558 119.070 0.029 0.000 2.299 13 H HA -0.127 4.427 4.556 -0.002 0.000 0.302 13 H C 1.627 176.972 175.328 0.028 0.000 1.078 13 H CA 1.924 57.989 56.048 0.029 0.000 1.323 13 H CB 0.029 29.800 29.762 0.016 0.000 1.381 13 H HN 0.357 nan 8.280 nan 0.000 0.498 14 D N 0.690 121.241 120.400 0.251 0.000 2.149 14 D HA -0.103 4.537 4.640 -0.001 0.000 0.198 14 D C 2.242 178.576 176.300 0.057 0.000 0.990 14 D CA 1.328 55.424 54.000 0.160 0.000 0.839 14 D CB -0.511 40.357 40.800 0.112 0.000 0.948 14 D HN 0.482 nan 8.370 nan 0.000 0.460 15 A N 0.937 123.783 122.820 0.043 0.000 1.898 15 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 15 A C 2.040 179.623 177.584 -0.002 0.000 1.181 15 A CA 1.394 53.438 52.037 0.013 0.000 0.620 15 A CB -0.615 18.395 19.000 0.017 0.000 0.819 15 A HN 0.181 nan 8.150 nan 0.000 0.442 16 N N 0.143 118.853 118.700 0.016 0.000 2.223 16 N HA -0.133 4.607 4.740 -0.001 0.000 0.185 16 N C 1.585 177.124 175.510 0.048 0.000 1.016 16 N CA 1.420 54.514 53.050 0.073 0.000 0.863 16 N CB -0.157 38.360 38.487 0.049 0.000 0.983 16 N HN 0.354 nan 8.380 nan 0.000 0.429 17 I N 0.765 121.314 120.570 -0.034 0.000 2.163 17 I HA -0.147 4.022 4.170 -0.001 0.000 0.240 17 I C 2.371 178.482 176.117 -0.010 0.000 1.081 17 I CA 0.707 61.992 61.300 -0.024 0.000 1.353 17 I CB -1.382 36.601 38.000 -0.028 0.000 1.054 17 I HN 0.060 nan 8.210 nan 0.000 0.407 18 S N 0.417 116.105 115.700 -0.021 0.000 2.368 18 S HA -0.275 4.194 4.470 -0.001 0.000 0.226 18 S C 2.140 176.691 174.600 -0.081 0.000 1.044 18 S CA 2.002 60.179 58.200 -0.037 0.000 1.062 18 S CB -0.254 62.924 63.200 -0.037 0.000 0.931 18 S HN 0.359 nan 8.310 nan 0.000 0.440 19 R N -0.575 119.836 120.500 -0.148 0.000 2.064 19 R HA -0.069 4.271 4.340 -0.001 0.000 0.228 19 R C 1.775 177.887 176.300 -0.313 0.000 1.144 19 R CA 1.774 57.679 56.100 -0.324 0.000 0.932 19 R CB -0.363 29.588 30.300 -0.582 0.000 0.833 19 R HN 0.423 nan 8.270 nan 0.000 0.429 20 Y N -0.720 119.566 120.300 -0.023 0.000 2.500 20 Y HA 0.367 4.917 4.550 -0.001 0.000 0.270 20 Y C 0.741 176.629 175.900 -0.021 0.000 1.134 20 Y CA 0.588 58.675 58.100 -0.021 0.000 1.293 20 Y CB 0.876 39.320 38.460 -0.026 0.000 1.063 20 Y HN 0.482 nan 8.280 nan 0.000 0.534 21 G N -1.013 107.844 108.800 0.095 0.000 2.539 21 G HA2 0.437 4.397 3.960 -0.001 0.000 0.686 21 G HA3 0.437 4.397 3.960 -0.001 0.000 0.686 21 G C -0.364 174.558 174.900 0.037 0.000 1.258 21 G CA -0.428 44.704 45.100 0.053 0.000 0.846 21 G HN 0.855 nan 8.290 nan 0.000 0.647 22 G N -1.231 107.586 108.800 0.028 0.000 2.359 22 G HA2 0.514 4.473 3.960 -0.001 0.000 0.314 22 G HA3 0.514 4.473 3.960 -0.001 0.000 0.314 22 G C -0.804 174.116 174.900 0.032 0.000 1.364 22 G CA -0.069 45.047 45.100 0.027 0.000 0.978 22 G HN 1.992 nan 8.290 nan 0.000 0.615 23 L N 2.431 123.679 121.223 0.042 0.000 2.369 23 L HA 0.546 4.886 4.340 -0.001 0.000 0.279 23 L C -1.257 175.645 176.870 0.053 0.000 1.108 23 L CA -1.233 53.632 54.840 0.042 0.000 0.852 23 L CB 0.672 42.756 42.059 0.041 0.000 1.169 23 L HN 0.512 nan 8.230 nan 0.000 0.452 24 P HA 0.449 nan 4.420 nan 0.000 0.279 24 P C -0.006 177.319 177.300 0.041 0.000 1.252 24 P CA 0.257 63.385 63.100 0.047 0.000 0.811 24 P CB 1.259 32.977 31.700 0.031 0.000 1.035 28 D N 2.158 122.466 120.400 -0.155 0.000 2.412 28 D HA 0.467 5.106 4.640 -0.001 0.000 0.224 28 D C -1.725 174.529 176.300 -0.077 0.000 1.093 28 D CA -2.179 51.765 54.000 -0.095 0.000 0.850 28 D CB 1.478 42.229 40.800 -0.082 0.000 1.046 28 D HN 0.028 nan 8.370 nan 0.000 0.507 29 P HA -0.070 nan 4.420 nan 0.000 0.216 29 P C 1.368 178.650 177.300 -0.031 0.000 1.150 29 P CA 1.095 64.172 63.100 -0.039 0.000 0.843 29 P CB 0.228 31.912 31.700 -0.027 0.000 0.787 30 G N -0.070 108.714 108.800 -0.028 0.000 2.442 30 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.219 30 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.219 30 G C 1.706 176.592 174.900 -0.022 0.000 1.141 30 G CA 0.531 45.618 45.100 -0.021 0.000 0.763 30 G HN 0.179 nan 8.290 nan 0.000 0.554 31 R N 0.631 121.113 120.500 -0.030 0.000 2.066 31 R HA 0.060 4.399 4.340 -0.001 0.000 0.232 31 R C 3.046 179.330 176.300 -0.027 0.000 1.131 31 R CA 1.236 57.320 56.100 -0.027 0.000 0.955 31 R CB -1.123 29.149 30.300 -0.047 0.000 0.851 31 R HN 0.333 nan 8.270 nan 0.000 0.432 32 A N 1.566 124.366 122.820 -0.034 0.000 1.873 32 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 32 A C 2.090 179.668 177.584 -0.009 0.000 1.193 32 A CA 1.892 53.920 52.037 -0.015 0.000 0.629 32 A CB -0.515 18.475 19.000 -0.015 0.000 0.826 32 A HN 0.389 nan 8.150 nan 0.000 0.447 33 E N -0.464 119.727 120.200 -0.015 0.000 2.077 33 E HA -0.065 4.285 4.350 -0.001 0.000 0.193 33 E C 2.293 178.876 176.600 -0.028 0.000 0.989 33 E CA 1.023 57.413 56.400 -0.017 0.000 0.800 33 E CB -0.309 29.381 29.700 -0.017 0.000 0.746 33 E HN 0.628 nan 8.360 nan 0.000 0.452 34 A N 0.831 123.635 122.820 -0.028 0.000 1.933 34 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 34 A C 2.159 179.715 177.584 -0.047 0.000 1.175 34 A CA 1.141 53.158 52.037 -0.034 0.000 0.628 34 A CB -0.528 18.458 19.000 -0.024 0.000 0.814 34 A HN 0.160 nan 8.150 nan 0.000 0.444 35 I N -0.185 120.361 120.570 -0.041 0.000 2.202 35 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 35 I C 2.077 178.131 176.117 -0.106 0.000 1.091 35 I CA 0.779 62.045 61.300 -0.056 0.000 1.368 35 I CB -0.173 37.815 38.000 -0.020 0.000 1.058 35 I HN 0.232 nan 8.210 nan 0.000 0.410 36 I N 0.825 121.348 120.570 -0.078 0.000 2.315 36 I HA -0.148 4.021 4.170 -0.001 0.000 0.248 36 I C 2.691 178.720 176.117 -0.146 0.000 1.117 36 I CA 1.515 62.749 61.300 -0.111 0.000 1.404 36 I CB -2.014 35.974 38.000 -0.020 0.000 1.071 36 I HN 0.229 nan 8.210 nan 0.000 0.419 37 G N 0.975 109.714 108.800 -0.102 0.000 2.446 37 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 37 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 37 G C 1.896 176.725 174.900 -0.118 0.000 1.168 37 G CA 0.980 46.021 45.100 -0.098 0.000 0.771 37 G HN 0.327 nan 8.290 nan 0.000 0.551 38 R N -0.098 120.328 120.500 -0.123 0.000 2.083 38 R HA -0.053 4.286 4.340 -0.001 0.000 0.237 38 R C 2.615 178.814 176.300 -0.167 0.000 1.137 38 R CA 1.718 57.742 56.100 -0.127 0.000 0.951 38 R CB -0.501 29.731 30.300 -0.114 0.000 0.851 38 R HN 0.231 nan 8.270 nan 0.000 0.434 39 V N 1.456 121.218 119.914 -0.254 0.000 2.295 39 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 39 V C 2.454 178.391 176.094 -0.262 0.000 1.049 39 V CA 1.894 63.982 62.300 -0.352 0.000 1.024 39 V CB -0.520 30.874 31.823 -0.715 0.000 0.648 39 V HN 0.461 nan 8.190 nan 0.000 0.447 40 Q N -0.250 119.393 119.800 -0.261 0.000 2.167 40 Q HA -0.085 4.254 4.340 -0.001 0.000 0.202 40 Q C 2.396 178.323 176.000 -0.121 0.000 0.970 40 Q CA 1.696 57.356 55.803 -0.238 0.000 0.855 40 Q CB -0.394 28.200 28.738 -0.240 0.000 0.911 40 Q HN 0.666 nan 8.270 nan 0.000 0.438 41 A N 1.286 124.048 122.820 -0.096 0.000 1.929 41 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 41 A C 2.152 179.737 177.584 0.003 0.000 1.176 41 A CA 1.169 53.183 52.037 -0.039 0.000 0.628 41 A CB -0.383 18.585 19.000 -0.054 0.000 0.816 41 A HN 0.205 nan 8.150 nan 0.000 0.444 42 R N -0.377 120.103 120.500 -0.033 0.000 2.075 42 R HA -0.065 4.275 4.340 -0.001 0.000 0.232 42 R C 1.914 178.240 176.300 0.042 0.000 1.126 42 R CA 1.563 57.667 56.100 0.006 0.000 0.963 42 R CB -0.396 29.882 30.300 -0.037 0.000 0.858 42 R HN 0.260 nan 8.270 nan 0.000 0.435 43 V N 1.092 121.010 119.914 0.006 0.000 2.252 43 V HA -0.288 3.832 4.120 -0.001 0.000 0.249 43 V C 2.436 178.559 176.094 0.048 0.000 1.056 43 V CA 2.158 64.480 62.300 0.037 0.000 1.022 43 V CB -0.743 31.108 31.823 0.047 0.000 0.641 43 V HN 0.583 nan 8.190 nan 0.000 0.445 44 A N -1.759 121.085 122.820 0.039 0.000 1.969 44 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 44 A C 2.120 179.739 177.584 0.059 0.000 1.169 44 A CA 1.825 53.886 52.037 0.040 0.000 0.635 44 A CB -0.627 18.390 19.000 0.029 0.000 0.810 44 A HN 0.647 nan 8.150 nan 0.000 0.445 45 Y N 0.423 120.713 120.300 -0.017 0.000 2.243 45 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 45 Y C 1.926 177.822 175.900 -0.006 0.000 1.124 45 Y CA 1.962 60.054 58.100 -0.013 0.000 1.159 45 Y CB 0.102 38.551 38.460 -0.019 0.000 1.008 45 Y HN 0.399 nan 8.280 nan 0.000 0.527 46 E N 0.177 120.451 120.200 0.124 0.000 2.474 46 E HA -0.002 4.347 4.350 -0.001 0.000 0.195 46 E C -0.434 176.173 176.600 0.011 0.000 1.039 46 E CA 0.393 56.827 56.400 0.058 0.000 0.881 46 E CB 0.205 29.974 29.700 0.115 0.000 0.970 46 E HN 0.406 nan 8.360 nan 0.000 0.486 47 E N 0.811 121.015 120.200 0.006 0.000 2.252 47 E HA -0.222 4.127 4.350 -0.001 0.000 0.218 47 E C -0.574 176.045 176.600 0.032 0.000 1.253 47 E CA 0.125 56.531 56.400 0.009 0.000 0.705 47 E CB -1.537 28.153 29.700 -0.017 0.000 1.172 47 E HN 0.394 nan 8.360 nan 0.000 0.369 48 I N 1.024 121.625 120.570 0.050 0.000 2.471 48 I HA -0.014 4.155 4.170 -0.001 0.000 0.286 48 I C 1.931 178.092 176.117 0.073 0.000 1.079 48 I CA 0.766 62.104 61.300 0.063 0.000 1.398 48 I CB 0.779 38.821 38.000 0.070 0.000 1.403 48 I HN 0.252 nan 8.210 nan 0.000 0.530 49 T N -0.306 114.289 114.554 0.069 0.000 2.990 49 T HA 0.034 4.383 4.350 -0.001 0.000 0.249 49 T C 0.463 175.209 174.700 0.078 0.000 1.039 49 T CA -0.308 61.834 62.100 0.070 0.000 1.036 49 T CB -0.182 68.718 68.868 0.053 0.000 0.994 49 T HN 0.545 nan 8.240 nan 0.000 0.489 50 D N 1.112 121.566 120.400 0.090 0.000 2.401 50 D HA 0.180 4.819 4.640 -0.001 0.000 0.254 50 D C 1.175 177.536 176.300 0.102 0.000 1.192 50 D CA -0.181 53.886 54.000 0.110 0.000 0.885 50 D CB 0.452 41.342 40.800 0.150 0.000 1.147 50 D HN 0.146 nan 8.370 nan 0.000 0.478 51 L N 3.283 124.509 121.223 0.006 0.000 2.131 51 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 51 L C 1.536 178.379 176.870 -0.045 0.000 1.092 51 L CA 0.702 55.519 54.840 -0.039 0.000 0.759 51 L CB -0.334 41.521 42.059 -0.340 0.000 0.903 51 L HN 0.554 nan 8.230 nan 0.000 0.435 52 F N -0.498 119.550 119.950 0.164 0.000 2.293 52 F HA -0.089 4.437 4.527 -0.002 0.000 0.297 52 F C 2.635 178.504 175.800 0.115 0.000 1.089 52 F CA 0.694 58.779 58.000 0.143 0.000 1.377 52 F CB -0.322 38.742 39.000 0.106 0.000 1.051 52 F HN -0.014 nan 8.300 nan 0.000 0.511 53 E N 0.453 120.802 120.200 0.248 0.000 2.047 53 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 53 E C 2.567 179.224 176.600 0.096 0.000 0.987 53 E CA 1.253 57.742 56.400 0.149 0.000 0.799 53 E CB -0.623 29.147 29.700 0.116 0.000 0.752 53 E HN 0.197 nan 8.360 nan 0.000 0.449 54 V N 1.123 121.085 119.914 0.080 0.000 2.392 54 V HA -0.242 3.878 4.120 -0.001 0.000 0.249 54 V C 2.569 178.616 176.094 -0.079 0.000 1.059 54 V CA 1.936 64.218 62.300 -0.030 0.000 1.051 54 V CB -0.565 31.228 31.823 -0.050 0.000 0.658 54 V HN 0.221 nan 8.190 nan 0.000 0.455 55 S N -0.201 115.532 115.700 0.055 0.000 2.355 55 S HA -0.149 4.321 4.470 -0.001 0.000 0.222 55 S C 2.189 176.877 174.600 0.146 0.000 1.031 55 S CA 1.450 59.733 58.200 0.137 0.000 0.993 55 S CB -0.342 63.016 63.200 0.264 0.000 0.859 55 S HN 0.613 nan 8.310 nan 0.000 0.453 56 A N 0.583 123.487 122.820 0.139 0.000 1.948 56 A HA -0.105 4.214 4.320 -0.001 0.000 0.220 56 A C 2.325 179.949 177.584 0.066 0.000 1.177 56 A CA 2.394 54.496 52.037 0.108 0.000 0.636 56 A CB -1.533 17.529 19.000 0.103 0.000 0.815 56 A HN 0.613 nan 8.150 nan 0.000 0.449 57 T N -1.472 113.098 114.554 0.027 0.000 2.737 57 T HA -0.130 4.219 4.350 -0.001 0.000 0.265 57 T C 1.725 176.389 174.700 -0.061 0.000 1.038 57 T CA 1.613 63.687 62.100 -0.043 0.000 1.144 57 T CB -0.473 68.328 68.868 -0.113 0.000 0.866 57 T HN 0.530 nan 8.240 nan 0.000 0.434 58 Y N 0.956 121.197 120.300 -0.099 0.000 2.151 58 Y HA -0.113 4.436 4.550 -0.002 0.000 0.284 58 Y C 2.262 178.149 175.900 -0.023 0.000 1.166 58 Y CA 0.812 58.867 58.100 -0.076 0.000 1.163 58 Y CB -0.528 37.867 38.460 -0.108 0.000 0.974 58 Y HN 0.103 nan 8.280 nan 0.000 0.511 59 L N -0.794 120.522 121.223 0.156 0.000 2.005 59 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 59 L C 2.171 179.081 176.870 0.068 0.000 1.072 59 L CA 1.542 56.445 54.840 0.105 0.000 0.744 59 L CB -0.965 41.151 42.059 0.094 0.000 0.895 59 L HN 0.033 nan 8.230 nan 0.000 0.433 60 V N 0.093 120.035 119.914 0.047 0.000 2.307 60 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 60 V C 2.799 178.902 176.094 0.016 0.000 1.045 60 V CA 1.558 63.874 62.300 0.027 0.000 1.024 60 V CB -1.427 30.405 31.823 0.015 0.000 0.651 60 V HN 0.584 nan 8.190 nan 0.000 0.449 61 A N -0.214 122.603 122.820 -0.004 0.000 1.908 61 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 61 A C 2.389 179.978 177.584 0.009 0.000 1.181 61 A CA 2.608 54.633 52.037 -0.020 0.000 0.627 61 A CB -0.956 18.001 19.000 -0.072 0.000 0.818 61 A HN 0.510 nan 8.150 nan 0.000 0.445 62 T N 0.009 114.585 114.554 0.036 0.000 2.812 62 T HA 0.075 4.424 4.350 -0.001 0.000 0.264 62 T C 2.209 176.948 174.700 0.064 0.000 1.042 62 T CA 1.341 63.478 62.100 0.062 0.000 1.140 62 T CB -0.371 68.556 68.868 0.099 0.000 0.870 62 T HN 0.580 nan 8.240 nan 0.000 0.445 63 A N 1.559 124.414 122.820 0.058 0.000 2.019 63 A HA -0.033 4.287 4.320 -0.001 0.000 0.219 63 A C 2.122 179.739 177.584 0.055 0.000 1.164 63 A CA 1.060 53.130 52.037 0.056 0.000 0.644 63 A CB -0.268 18.759 19.000 0.045 0.000 0.805 63 A HN 0.398 nan 8.150 nan 0.000 0.449 64 R N -1.002 119.525 120.500 0.044 0.000 2.507 64 R HA 0.146 4.485 4.340 -0.001 0.000 0.298 64 R C 1.526 177.857 176.300 0.052 0.000 0.999 64 R CA 0.416 56.540 56.100 0.041 0.000 1.082 64 R CB 0.226 30.537 30.300 0.020 0.000 1.246 64 R HN 0.428 nan 8.270 nan 0.000 0.553 65 G N -0.533 108.307 108.800 0.066 0.000 2.744 65 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.211 65 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.211 65 G C 0.190 175.163 174.900 0.122 0.000 1.146 65 G CA -0.118 45.022 45.100 0.065 0.000 0.787 65 G HN 0.526 nan 8.290 nan 0.000 0.534 66 H N -0.250 118.827 119.070 0.012 0.000 2.677 66 H HA -0.149 4.407 4.556 0.001 0.000 0.321 66 H C 1.435 176.758 175.328 -0.008 0.000 1.171 66 H CA 0.287 56.341 56.048 0.010 0.000 1.139 66 H CB -1.679 28.085 29.762 0.003 0.000 1.515 66 H HN 0.312 nan 8.280 nan 0.000 0.423 67 I N -0.537 119.952 120.570 -0.136 0.000 2.264 67 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 67 I C 1.236 177.119 176.117 -0.389 0.000 1.111 67 I CA 1.775 62.941 61.300 -0.222 0.000 1.382 67 I CB -0.213 37.679 38.000 -0.179 0.000 1.060 67 I HN 0.653 nan 8.210 nan 0.000 0.418 68 S N -1.978 113.479 115.700 -0.405 0.000 2.672 68 S HA 0.271 4.740 4.470 -0.001 0.000 0.271 68 S C 0.120 174.559 174.600 -0.268 0.000 1.171 68 S CA -0.825 57.151 58.200 -0.372 0.000 0.817 68 S CB 1.367 64.434 63.200 -0.222 0.000 1.150 68 S HN -0.062 nan 8.310 nan 0.000 0.478 69 N N 1.063 119.715 118.700 -0.080 0.000 2.289 69 N HA 0.115 4.854 4.740 -0.001 0.000 0.184 69 N C -0.473 175.105 175.510 0.112 0.000 1.016 69 N CA 1.428 54.541 53.050 0.105 0.000 0.872 69 N CB -0.090 38.461 38.487 0.107 0.000 0.973 69 N HN 0.628 nan 8.380 nan 0.000 0.433 70 D N -1.990 118.477 120.400 0.111 0.000 2.527 70 D HA 0.505 5.144 4.640 -0.001 0.000 0.233 70 D C -0.406 175.955 176.300 0.102 0.000 1.063 70 D CA -0.179 53.879 54.000 0.097 0.000 0.880 70 D CB 1.496 42.339 40.800 0.071 0.000 1.457 70 D HN 0.070 nan 8.370 nan 0.000 0.475 71 A N 2.667 125.506 122.820 0.031 0.000 2.860 71 A HA -0.252 4.068 4.320 -0.001 0.000 0.267 71 A C 1.183 178.761 177.584 -0.011 0.000 1.421 71 A CA 1.046 53.056 52.037 -0.045 0.000 0.831 71 A CB -2.186 16.703 19.000 -0.185 0.000 1.041 71 A HN 0.689 nan 8.150 nan 0.000 0.623 72 N N -0.165 118.586 118.700 0.084 0.000 2.244 72 N HA -0.117 4.622 4.740 -0.001 0.000 0.183 72 N C 1.567 177.118 175.510 0.068 0.000 1.016 72 N CA 1.585 54.703 53.050 0.114 0.000 0.866 72 N CB -0.170 38.388 38.487 0.117 0.000 0.980 72 N HN 0.812 nan 8.380 nan 0.000 0.430 73 K N 1.022 121.445 120.400 0.038 0.000 2.097 73 K HA 0.005 4.324 4.320 -0.001 0.000 0.205 73 K C 2.134 178.736 176.600 0.004 0.000 1.050 73 K CA 0.738 57.038 56.287 0.022 0.000 0.938 73 K CB 0.029 32.535 32.500 0.010 0.000 0.718 73 K HN 0.142 nan 8.250 nan 0.000 0.442 74 R N 0.113 120.601 120.500 -0.020 0.000 2.073 74 R HA -0.030 4.309 4.340 -0.001 0.000 0.229 74 R C 2.303 178.596 176.300 -0.011 0.000 1.120 74 R CA 1.492 57.566 56.100 -0.042 0.000 0.967 74 R CB -0.330 29.921 30.300 -0.081 0.000 0.862 74 R HN 0.122 nan 8.270 nan 0.000 0.436 75 T N 1.024 115.582 114.554 0.007 0.000 2.759 75 T HA -0.167 4.182 4.350 -0.001 0.000 0.269 75 T C 1.919 176.659 174.700 0.068 0.000 1.042 75 T CA 1.401 63.534 62.100 0.055 0.000 1.140 75 T CB -0.225 68.725 68.868 0.136 0.000 0.864 75 T HN 0.365 nan 8.240 nan 0.000 0.455 76 A N 1.387 124.245 122.820 0.064 0.000 1.841 76 A HA 0.016 4.336 4.320 -0.001 0.000 0.214 76 A C 2.258 179.879 177.584 0.060 0.000 1.195 76 A CA 1.377 53.457 52.037 0.071 0.000 0.611 76 A CB -0.921 18.115 19.000 0.061 0.000 0.835 76 A HN 0.398 nan 8.150 nan 0.000 0.443 77 L N 0.459 121.704 121.223 0.036 0.000 1.994 77 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 77 L C 1.984 178.863 176.870 0.016 0.000 1.071 77 L CA 2.340 57.197 54.840 0.027 0.000 0.745 77 L CB -0.803 41.260 42.059 0.007 0.000 0.892 77 L HN 0.359 nan 8.230 nan 0.000 0.431 78 N N -0.338 118.366 118.700 0.007 0.000 2.104 78 N HA -0.187 4.552 4.740 -0.001 0.000 0.190 78 N C 2.022 177.528 175.510 -0.006 0.000 1.024 78 N CA 1.718 54.768 53.050 -0.001 0.000 0.853 78 N CB -0.428 38.065 38.487 0.010 0.000 1.008 78 N HN 0.653 nan 8.380 nan 0.000 0.424 79 S N 0.949 116.656 115.700 0.012 0.000 2.348 79 S HA -0.068 4.402 4.470 -0.001 0.000 0.221 79 S C 2.232 176.788 174.600 -0.074 0.000 1.033 79 S CA 1.363 59.551 58.200 -0.019 0.000 1.010 79 S CB -0.623 62.610 63.200 0.056 0.000 0.891 79 S HN 0.336 nan 8.310 nan 0.000 0.442 80 A N 1.722 124.545 122.820 0.005 0.000 1.892 80 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 80 A C 2.270 179.870 177.584 0.027 0.000 1.188 80 A CA 1.910 53.971 52.037 0.040 0.000 0.631 80 A CB -0.916 18.140 19.000 0.094 0.000 0.822 80 A HN 0.496 nan 8.150 nan 0.000 0.447 81 L N -1.366 119.844 121.223 -0.023 0.000 2.179 81 L HA 0.010 4.349 4.340 -0.001 0.000 0.208 81 L C 2.257 179.056 176.870 -0.119 0.000 1.096 81 L CA 1.079 55.860 54.840 -0.099 0.000 0.779 81 L CB -0.782 41.193 42.059 -0.140 0.000 0.922 81 L HN 0.426 nan 8.230 nan 0.000 0.443 82 L N -1.037 120.133 121.223 -0.089 0.000 2.079 82 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 82 L C 2.374 179.162 176.870 -0.136 0.000 1.081 82 L CA 1.671 56.451 54.840 -0.101 0.000 0.752 82 L CB -0.879 41.137 42.059 -0.073 0.000 0.896 82 L HN 0.273 nan 8.230 nan 0.000 0.433 83 F N -0.315 119.455 119.950 -0.301 0.000 2.069 83 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 83 F C 2.126 177.765 175.800 -0.267 0.000 1.113 83 F CA 1.948 59.727 58.000 -0.367 0.000 1.214 83 F CB -0.486 38.173 39.000 -0.567 0.000 0.978 83 F HN 0.060 nan 8.300 nan 0.000 0.474 84 L N 0.093 121.129 121.223 -0.311 0.000 1.990 84 L HA -0.284 4.055 4.340 -0.001 0.000 0.213 84 L C 2.769 179.414 176.870 -0.375 0.000 1.072 84 L CA 1.998 56.601 54.840 -0.394 0.000 0.755 84 L CB -0.828 41.094 42.059 -0.228 0.000 0.889 84 L HN 0.134 nan 8.230 nan 0.000 0.432 85 R N 0.062 120.396 120.500 -0.276 0.000 2.105 85 R HA -0.167 4.172 4.340 -0.001 0.000 0.239 85 R C 2.456 178.620 176.300 -0.227 0.000 1.135 85 R CA 1.395 57.368 56.100 -0.211 0.000 0.967 85 R CB -0.072 30.135 30.300 -0.155 0.000 0.861 85 R HN 0.280 nan 8.270 nan 0.000 0.442 86 R N -0.266 120.063 120.500 -0.286 0.000 2.148 86 R HA -0.015 4.324 4.340 -0.001 0.000 0.227 86 R C 0.801 176.909 176.300 -0.321 0.000 1.103 86 R CA 0.946 56.882 56.100 -0.273 0.000 0.983 86 R CB -0.032 30.104 30.300 -0.273 0.000 0.874 86 R HN 0.307 nan 8.270 nan 0.000 0.451 87 N N -0.051 118.381 118.700 -0.447 0.000 2.279 87 N HA 0.048 4.788 4.740 -0.001 0.000 0.226 87 N C 0.131 175.480 175.510 -0.269 0.000 1.126 87 N CA 0.570 53.378 53.050 -0.403 0.000 0.846 87 N CB 1.474 39.599 38.487 -0.604 0.000 1.050 87 N HN 0.287 nan 8.380 nan 0.000 0.502 88 G N 0.620 109.295 108.800 -0.209 0.000 2.225 88 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.264 88 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.264 88 G C -0.343 174.491 174.900 -0.109 0.000 1.060 88 G CA -0.128 44.894 45.100 -0.131 0.000 0.833 88 G HN 0.179 nan 8.290 nan 0.000 0.498 89 V N 0.694 120.525 119.914 -0.137 0.000 2.378 89 V HA 0.387 4.506 4.120 -0.001 0.000 0.288 89 V C 0.652 176.708 176.094 -0.062 0.000 1.016 89 V CA -0.665 61.590 62.300 -0.074 0.000 0.840 89 V CB 1.777 33.532 31.823 -0.113 0.000 0.994 89 V HN 0.556 nan 8.190 nan 0.000 0.431 90 Q N 3.540 123.352 119.800 0.020 0.000 2.311 90 Q HA 0.435 4.774 4.340 -0.001 0.000 0.272 90 Q C -0.504 175.509 176.000 0.022 0.000 1.012 90 Q CA -0.066 55.767 55.803 0.049 0.000 0.891 90 Q CB 1.324 30.138 28.738 0.126 0.000 1.201 90 Q HN 0.785 nan 8.270 nan 0.000 0.391 91 V N 1.382 121.240 119.914 -0.092 0.000 3.074 91 V HA 0.926 5.045 4.120 -0.001 0.000 0.314 91 V C -0.933 175.137 176.094 -0.040 0.000 1.117 91 V CA -0.899 61.132 62.300 -0.449 0.000 1.014 91 V CB 1.710 33.112 31.823 -0.701 0.000 1.057 91 V HN 0.810 nan 8.190 nan 0.000 0.438 92 F N -1.334 118.579 119.950 -0.062 0.000 2.807 92 F HA 0.680 5.206 4.527 -0.001 0.000 0.316 92 F C -1.013 174.887 175.800 0.166 0.000 1.162 92 F CA -0.982 57.068 58.000 0.084 0.000 0.910 92 F CB 0.826 39.899 39.000 0.122 0.000 1.314 92 F HN 0.567 nan 8.300 nan 0.000 0.454 93 D N 1.485 122.082 120.400 0.328 0.000 2.390 93 D HA 0.363 5.002 4.640 -0.001 0.000 0.249 93 D C -0.769 175.701 176.300 0.284 0.000 1.144 93 D CA 0.700 54.828 54.000 0.213 0.000 0.880 93 D CB 1.623 42.510 40.800 0.145 0.000 1.182 93 D HN 0.713 nan 8.370 nan 0.000 0.451 94 S N 2.805 118.604 115.700 0.165 0.000 2.536 94 S HA 0.509 4.978 4.470 -0.001 0.000 0.298 94 S C -1.888 172.755 174.600 0.072 0.000 1.083 94 S CA -1.530 56.750 58.200 0.134 0.000 0.995 94 S CB 1.647 64.877 63.200 0.051 0.000 1.058 94 S HN 0.165 nan 8.310 nan 0.000 0.488 95 P HA -0.095 nan 4.420 nan 0.000 0.219 95 P C 0.892 178.202 177.300 0.018 0.000 1.146 95 P CA 0.914 64.034 63.100 0.034 0.000 0.808 95 P CB 0.022 31.740 31.700 0.029 0.000 0.779 96 E N -0.324 119.882 120.200 0.011 0.000 2.489 96 E HA -0.008 4.341 4.350 -0.001 0.000 0.193 96 E C 1.624 178.224 176.600 0.000 0.000 1.057 96 E CA 0.152 56.552 56.400 -0.001 0.000 0.866 96 E CB -0.762 28.929 29.700 -0.014 0.000 0.916 96 E HN 0.268 nan 8.360 nan 0.000 0.500 97 L N 0.888 122.117 121.223 0.009 0.000 2.131 97 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 97 L C 2.669 179.543 176.870 0.008 0.000 1.092 97 L CA 1.166 56.016 54.840 0.015 0.000 0.759 97 L CB -0.452 41.625 42.059 0.030 0.000 0.903 97 L HN 0.242 nan 8.230 nan 0.000 0.435 98 A N 0.067 122.887 122.820 0.001 0.000 1.855 98 A HA -0.217 4.102 4.320 -0.001 0.000 0.215 98 A C 1.888 179.472 177.584 -0.001 0.000 1.191 98 A CA 1.881 53.915 52.037 -0.006 0.000 0.613 98 A CB -0.533 18.461 19.000 -0.011 0.000 0.829 98 A HN 0.307 nan 8.150 nan 0.000 0.442 99 D N -0.419 119.981 120.400 -0.000 0.000 2.123 99 D HA -0.144 4.496 4.640 -0.001 0.000 0.196 99 D C 1.797 178.099 176.300 0.003 0.000 0.992 99 D CA 1.211 55.212 54.000 0.000 0.000 0.833 99 D CB -0.409 40.390 40.800 -0.001 0.000 0.954 99 D HN 0.317 nan 8.370 nan 0.000 0.455 100 L N 0.599 121.824 121.223 0.004 0.000 1.989 100 L HA -0.171 4.168 4.340 -0.001 0.000 0.211 100 L C 2.182 179.061 176.870 0.015 0.000 1.071 100 L CA 1.804 56.650 54.840 0.009 0.000 0.749 100 L CB -0.953 41.113 42.059 0.012 0.000 0.890 100 L HN -0.012 nan 8.230 nan 0.000 0.431 101 T N -1.247 113.316 114.554 0.015 0.000 2.708 101 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 101 T C 1.940 176.649 174.700 0.015 0.000 1.037 101 T CA 1.730 63.840 62.100 0.017 0.000 1.146 101 T CB -0.443 68.431 68.868 0.010 0.000 0.865 101 T HN 0.195 nan 8.240 nan 0.000 0.435 102 V N 1.411 121.330 119.914 0.009 0.000 2.343 102 V HA -0.090 4.030 4.120 -0.001 0.000 0.247 102 V C 2.879 178.979 176.094 0.010 0.000 1.051 102 V CA 1.902 64.207 62.300 0.009 0.000 1.036 102 V CB -1.380 30.446 31.823 0.005 0.000 0.654 102 V HN 0.613 nan 8.190 nan 0.000 0.451 103 G N -0.313 108.493 108.800 0.009 0.000 2.442 103 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.219 103 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.219 103 G C 1.743 176.650 174.900 0.011 0.000 1.141 103 G CA 1.134 46.239 45.100 0.008 0.000 0.763 103 G HN 0.613 nan 8.290 nan 0.000 0.554 104 A N 1.046 123.875 122.820 0.015 0.000 1.898 104 A HA 0.361 4.681 4.320 -0.001 0.000 0.216 104 A C 2.817 180.412 177.584 0.019 0.000 1.181 104 A CA 2.064 54.112 52.037 0.019 0.000 0.620 104 A CB -0.744 18.272 19.000 0.027 0.000 0.819 104 A HN 0.763 nan 8.150 nan 0.000 0.442 105 A N -0.226 122.607 122.820 0.020 0.000 1.902 105 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 105 A C 2.370 179.964 177.584 0.016 0.000 1.181 105 A CA 2.444 54.495 52.037 0.023 0.000 0.623 105 A CB -1.257 17.758 19.000 0.026 0.000 0.818 105 A HN 0.800 nan 8.150 nan 0.000 0.443 106 T N -4.681 109.880 114.554 0.012 0.000 3.113 106 T HA 0.380 4.730 4.350 -0.001 0.000 0.256 106 T C 1.437 176.139 174.700 0.005 0.000 1.131 106 T CA 1.145 63.250 62.100 0.007 0.000 1.074 106 T CB 0.077 68.949 68.868 0.006 0.000 0.944 106 T HN 1.735 nan 8.240 nan 0.000 0.516 107 G N 1.220 110.024 108.800 0.006 0.000 2.175 107 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.244 107 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.244 107 G C 0.820 175.722 174.900 0.003 0.000 0.982 107 G CA 0.321 45.423 45.100 0.004 0.000 0.641 107 G HN 0.510 nan 8.290 nan 0.000 0.527 108 E N -0.147 120.055 120.200 0.003 0.000 2.110 108 E HA -0.001 4.348 4.350 -0.001 0.000 0.193 108 E C 1.287 177.889 176.600 0.003 0.000 0.988 108 E CA 0.889 57.290 56.400 0.002 0.000 0.804 108 E CB 0.175 29.877 29.700 0.002 0.000 0.745 108 E HN 0.673 nan 8.360 nan 0.000 0.458 109 I N 1.968 122.541 120.570 0.005 0.000 2.339 109 I HA 0.054 4.224 4.170 -0.001 0.000 0.290 109 I C 0.627 176.750 176.117 0.009 0.000 0.994 109 I CA -0.611 60.693 61.300 0.007 0.000 1.191 109 I CB 1.577 39.582 38.000 0.008 0.000 1.343 109 I HN -0.098 nan 8.210 nan 0.000 0.458 110 S N 4.849 120.555 115.700 0.009 0.000 2.645 110 S HA 0.284 4.753 4.470 -0.001 0.000 0.266 110 S C 1.112 175.722 174.600 0.016 0.000 1.258 110 S CA -0.787 57.419 58.200 0.010 0.000 0.990 110 S CB 1.716 64.921 63.200 0.008 0.000 0.967 110 S HN 0.374 nan 8.310 nan 0.000 0.556 111 V N 1.874 121.798 119.914 0.017 0.000 2.295 111 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 111 V C 3.035 179.149 176.094 0.035 0.000 1.049 111 V CA 2.427 64.742 62.300 0.026 0.000 1.024 111 V CB -1.618 30.217 31.823 0.019 0.000 0.648 111 V HN 1.064 nan 8.190 nan 0.000 0.447 112 S N -0.940 114.778 115.700 0.029 0.000 2.402 112 S HA -0.207 4.262 4.470 -0.001 0.000 0.229 112 S C 2.132 176.747 174.600 0.025 0.000 1.021 112 S CA 1.685 59.904 58.200 0.032 0.000 0.974 112 S CB -0.545 62.670 63.200 0.026 0.000 0.800 112 S HN 0.456 nan 8.310 nan 0.000 0.484 113 S N 0.806 116.517 115.700 0.018 0.000 2.356 113 S HA -0.036 4.433 4.470 -0.001 0.000 0.223 113 S C 1.854 176.462 174.600 0.013 0.000 1.032 113 S CA 1.251 59.457 58.200 0.010 0.000 1.005 113 S CB -0.652 62.551 63.200 0.006 0.000 0.867 113 S HN 0.433 nan 8.310 nan 0.000 0.449 114 V N 2.113 122.043 119.914 0.026 0.000 2.343 114 V HA -0.174 3.945 4.120 -0.001 0.000 0.247 114 V C 2.751 178.880 176.094 0.058 0.000 1.051 114 V CA 1.771 64.095 62.300 0.040 0.000 1.036 114 V CB -1.273 30.581 31.823 0.051 0.000 0.654 114 V HN 0.591 nan 8.190 nan 0.000 0.451 115 A N -0.047 122.816 122.820 0.071 0.000 1.892 115 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 115 A C 1.985 179.592 177.584 0.038 0.000 1.188 115 A CA 2.268 54.368 52.037 0.104 0.000 0.631 115 A CB -0.701 18.364 19.000 0.108 0.000 0.822 115 A HN 0.554 nan 8.150 nan 0.000 0.447 116 D N -0.660 119.741 120.400 0.001 0.000 2.084 116 D HA -0.095 4.544 4.640 -0.001 0.000 0.194 116 D C 2.113 178.357 176.300 -0.093 0.000 0.990 116 D CA 1.935 55.906 54.000 -0.048 0.000 0.826 116 D CB -0.844 39.937 40.800 -0.032 0.000 0.971 116 D HN 0.411 nan 8.370 nan 0.000 0.453 117 T N 1.333 115.846 114.554 -0.068 0.000 2.652 117 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 117 T C 2.235 176.842 174.700 -0.154 0.000 1.039 117 T CA 0.634 62.674 62.100 -0.098 0.000 1.153 117 T CB -0.490 68.341 68.868 -0.061 0.000 0.863 117 T HN 0.106 nan 8.240 nan 0.000 0.428 118 L N 0.433 121.616 121.223 -0.067 0.000 2.051 118 L HA -0.196 4.143 4.340 -0.001 0.000 0.214 118 L C 2.902 179.637 176.870 -0.224 0.000 1.076 118 L CA 1.570 56.420 54.840 0.015 0.000 0.758 118 L CB -0.504 41.712 42.059 0.262 0.000 0.890 118 L HN 0.207 nan 8.230 nan 0.000 0.433 119 R N 0.087 120.306 120.500 -0.468 0.000 2.066 119 R HA -0.169 4.171 4.340 -0.001 0.000 0.232 119 R C 2.522 178.495 176.300 -0.545 0.000 1.131 119 R CA 1.311 56.833 56.100 -0.965 0.000 0.955 119 R CB -0.169 29.729 30.300 -0.670 0.000 0.851 119 R HN 0.193 nan 8.270 nan 0.000 0.432 120 R N 0.483 120.780 120.500 -0.337 0.000 2.117 120 R HA -0.161 4.179 4.340 -0.001 0.000 0.243 120 R C 2.212 178.351 176.300 -0.270 0.000 1.143 120 R CA 1.573 57.529 56.100 -0.240 0.000 0.968 120 R CB -0.220 29.978 30.300 -0.170 0.000 0.863 120 R HN 0.271 nan 8.270 nan 0.000 0.444 121 L N -1.156 119.815 121.223 -0.419 0.000 2.007 121 L HA -0.130 4.209 4.340 -0.001 0.000 0.205 121 L C 1.352 177.891 176.870 -0.552 0.000 1.073 121 L CA 1.198 55.653 54.840 -0.642 0.000 0.744 121 L CB -0.226 41.097 42.059 -1.226 0.000 0.898 121 L HN 0.220 nan 8.230 nan 0.000 0.435 122 Y N -0.665 119.572 120.300 -0.104 0.000 2.507 122 Y HA 0.350 4.899 4.550 -0.002 0.000 0.254 122 Y C 1.268 177.230 175.900 0.102 0.000 1.171 122 Y CA -0.659 57.460 58.100 0.032 0.000 1.238 122 Y CB -0.689 37.824 38.460 0.088 0.000 1.148 122 Y HN -0.042 nan 8.280 nan 0.000 0.525 123 G N 0.000 108.766 108.800 -0.056 0.000 5.446 123 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 123 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 123 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925