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 2zl1_1_B DATA FIRST_RESID 2 DATA SEQUENCE LRPKALTQVL SQANTGGVQS TLLLNNEGSL LAYSGYGDTD ARVTAAIASN DATA SEQUENCE IWAAYDRNGN QAFNEDSLKF ILMDCMEGRV AITRVANLLL CMYAKETVGF DATA SEQUENCE GMLKAKAQAL VQYLEE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.849 176.870 -0.036 0.000 1.165 2 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 2 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 3 R N 2.725 123.208 120.500 -0.027 0.000 2.623 3 R HA 0.147 4.554 4.340 0.112 0.000 0.271 3 R C -1.530 174.760 176.300 -0.016 0.000 1.043 3 R CA -1.326 54.764 56.100 -0.018 0.000 1.083 3 R CB 0.420 30.713 30.300 -0.011 0.000 0.974 3 R HN 0.252 nan 8.270 nan 0.000 0.436 4 P HA -0.102 nan 4.420 nan 0.000 0.216 4 P C 0.452 177.736 177.300 -0.026 0.000 1.153 4 P CA 1.368 64.453 63.100 -0.025 0.000 0.844 4 P CB 0.256 31.939 31.700 -0.027 0.000 0.787 5 K N -0.218 120.170 120.400 -0.020 0.000 2.155 5 K HA 0.060 4.447 4.320 0.112 0.000 0.203 5 K C 2.326 178.923 176.600 -0.006 0.000 1.052 5 K CA 1.106 57.382 56.287 -0.018 0.000 0.948 5 K CB -0.424 32.068 32.500 -0.015 0.000 0.728 5 K HN 0.018 nan 8.250 nan 0.000 0.448 6 A N 1.366 124.188 122.820 0.003 0.000 1.898 6 A HA -0.126 4.261 4.320 0.112 0.000 0.216 6 A C 2.093 179.698 177.584 0.035 0.000 1.181 6 A CA 1.012 53.063 52.037 0.023 0.000 0.620 6 A CB -0.439 18.577 19.000 0.025 0.000 0.819 6 A HN 0.185 nan 8.150 nan 0.000 0.442 7 L N -0.349 120.884 121.223 0.017 0.000 1.988 7 L HA -0.109 4.299 4.340 0.112 0.000 0.207 7 L C 2.603 179.478 176.870 0.009 0.000 1.071 7 L CA 2.708 57.560 54.840 0.019 0.000 0.744 7 L CB -0.842 41.214 42.059 -0.004 0.000 0.893 7 L HN 0.374 nan 8.230 nan 0.000 0.433 8 T N -1.000 113.541 114.554 -0.023 0.000 2.803 8 T HA -0.261 4.157 4.350 0.112 0.000 0.269 8 T C 1.770 176.456 174.700 -0.024 0.000 1.052 8 T CA 1.572 63.642 62.100 -0.050 0.000 1.136 8 T CB -0.223 68.588 68.868 -0.096 0.000 0.864 8 T HN 0.426 nan 8.240 nan 0.000 0.467 9 Q N 0.294 120.090 119.800 -0.006 0.000 2.046 9 Q HA -0.099 4.308 4.340 0.112 0.000 0.200 9 Q C 2.402 178.416 176.000 0.023 0.000 0.975 9 Q CA 1.269 57.076 55.803 0.007 0.000 0.836 9 Q CB -0.132 28.614 28.738 0.012 0.000 0.896 9 Q HN 0.382 nan 8.270 nan 0.000 0.428 10 V N 1.180 121.122 119.914 0.046 0.000 2.358 10 V HA -0.267 3.920 4.120 0.112 0.000 0.246 10 V C 2.351 178.478 176.094 0.055 0.000 1.047 10 V CA 1.297 63.639 62.300 0.071 0.000 1.035 10 V CB -0.531 31.392 31.823 0.166 0.000 0.658 10 V HN 0.392 nan 8.190 nan 0.000 0.452 11 L N 0.913 122.163 121.223 0.045 0.000 2.012 11 L HA -0.188 4.220 4.340 0.112 0.000 0.210 11 L C 2.725 179.618 176.870 0.038 0.000 1.073 11 L CA 2.167 57.030 54.840 0.039 0.000 0.748 11 L CB -0.954 41.118 42.059 0.022 0.000 0.891 11 L HN 0.571 nan 8.230 nan 0.000 0.431 12 S N -0.771 114.947 115.700 0.029 0.000 2.423 12 S HA -0.182 4.355 4.470 0.112 0.000 0.231 12 S C 1.749 176.375 174.600 0.043 0.000 1.014 12 S CA 0.678 58.903 58.200 0.042 0.000 0.965 12 S CB -0.371 62.848 63.200 0.031 0.000 0.785 12 S HN 0.503 nan 8.310 nan 0.000 0.495 13 Q N 1.341 121.157 119.800 0.028 0.000 2.224 13 Q HA 0.104 4.511 4.340 0.112 0.000 0.203 13 Q C 2.363 178.374 176.000 0.017 0.000 0.970 13 Q CA 1.245 57.057 55.803 0.014 0.000 0.865 13 Q CB -0.493 28.239 28.738 -0.009 0.000 0.922 13 Q HN 0.760 nan 8.270 nan 0.000 0.445 14 A N 1.728 124.565 122.820 0.027 0.000 2.168 14 A HA -0.064 4.323 4.320 0.112 0.000 0.215 14 A C 0.828 178.439 177.584 0.046 0.000 1.152 14 A CA 0.290 52.347 52.037 0.033 0.000 0.716 14 A CB -0.074 18.952 19.000 0.043 0.000 0.794 14 A HN 0.195 nan 8.150 nan 0.000 0.465 15 N N 2.086 120.821 118.700 0.059 0.000 3.178 15 N HA 0.111 4.919 4.740 0.112 0.000 0.300 15 N C -0.260 175.304 175.510 0.089 0.000 1.242 15 N CA 0.761 53.857 53.050 0.078 0.000 1.192 15 N CB 0.058 38.609 38.487 0.107 0.000 1.463 15 N HN 0.589 nan 8.380 nan 0.000 0.539 16 T N -4.676 109.916 114.554 0.063 0.000 2.883 16 T HA 0.626 5.043 4.350 0.112 0.000 0.296 16 T C 0.805 175.533 174.700 0.047 0.000 1.117 16 T CA -0.368 61.766 62.100 0.056 0.000 1.006 16 T CB 2.222 71.111 68.868 0.035 0.000 1.191 16 T HN 0.235 nan 8.240 nan 0.000 0.508 17 G N -0.417 108.409 108.800 0.042 0.000 2.160 17 G HA2 0.219 4.246 3.960 0.112 0.000 0.251 17 G HA3 0.219 4.246 3.960 0.112 0.000 0.251 17 G C 1.161 176.081 174.900 0.032 0.000 1.008 17 G CA 0.775 45.894 45.100 0.031 0.000 0.724 17 G HN 2.501 nan 8.290 nan 0.000 0.514 18 G N -3.005 105.823 108.800 0.046 0.000 2.195 18 G HA2 -0.008 4.020 3.960 0.112 0.000 0.224 18 G HA3 -0.008 4.020 3.960 0.112 0.000 0.224 18 G C 0.446 175.371 174.900 0.041 0.000 0.990 18 G CA 0.316 45.441 45.100 0.043 0.000 0.639 18 G HN 1.628 nan 8.290 nan 0.000 0.514 19 V N 2.206 122.146 119.914 0.045 0.000 2.555 19 V HA 0.394 4.582 4.120 0.112 0.000 0.286 19 V C 1.375 177.468 176.094 -0.002 0.000 1.044 19 V CA 1.141 63.467 62.300 0.042 0.000 1.026 19 V CB 1.414 33.268 31.823 0.052 0.000 0.981 19 V HN 0.682 nan 8.190 nan 0.000 0.480 20 Q N 3.153 122.914 119.800 -0.064 0.000 2.353 20 Q HA 0.248 4.655 4.340 0.112 0.000 0.240 20 Q C 0.319 176.125 176.000 -0.323 0.000 0.868 20 Q CA 0.168 55.746 55.803 -0.375 0.000 0.944 20 Q CB 0.984 29.400 28.738 -0.536 0.000 1.104 20 Q HN 0.707 nan 8.270 nan 0.000 0.531 21 S N -0.126 115.516 115.700 -0.096 0.000 2.536 21 S HA 0.640 5.178 4.470 0.112 0.000 0.271 21 S C -0.835 173.791 174.600 0.044 0.000 1.134 21 S CA -0.653 57.526 58.200 -0.037 0.000 0.897 21 S CB 2.077 65.224 63.200 -0.088 0.000 1.094 21 S HN 0.061 nan 8.310 nan 0.000 0.473 22 T N 2.890 117.479 114.554 0.058 0.000 2.879 22 T HA 0.704 5.121 4.350 0.112 0.000 0.290 22 T C -0.689 174.058 174.700 0.077 0.000 0.993 22 T CA -0.702 61.436 62.100 0.063 0.000 0.975 22 T CB 0.792 69.694 68.868 0.057 0.000 0.981 22 T HN 0.829 nan 8.240 nan 0.000 0.439 23 L N 0.973 122.235 121.223 0.064 0.000 2.393 23 L HA 0.816 5.223 4.340 0.112 0.000 0.260 23 L C -1.398 175.491 176.870 0.032 0.000 1.002 23 L CA -1.276 53.611 54.840 0.078 0.000 0.818 23 L CB 1.822 43.932 42.059 0.084 0.000 1.369 23 L HN 0.431 nan 8.230 nan 0.000 0.412 24 L N 3.255 124.502 121.223 0.040 0.000 2.333 24 L HA 0.712 5.119 4.340 0.112 0.000 0.280 24 L C -0.799 176.072 176.870 0.002 0.000 1.004 24 L CA -0.650 54.190 54.840 -0.001 0.000 0.820 24 L CB 1.929 43.988 42.059 0.000 0.000 1.247 24 L HN 0.700 nan 8.230 nan 0.000 0.416 25 L N 0.989 122.190 121.223 -0.037 0.000 2.359 25 L HA 0.696 5.103 4.340 0.112 0.000 0.256 25 L C -0.712 176.122 176.870 -0.059 0.000 1.026 25 L CA -1.074 53.745 54.840 -0.035 0.000 0.828 25 L CB 1.804 43.840 42.059 -0.038 0.000 1.406 25 L HN 0.498 nan 8.230 nan 0.000 0.413 26 N N -0.621 118.054 118.700 -0.042 0.000 2.413 26 N HA 0.248 5.055 4.740 0.112 0.000 0.266 26 N C 0.132 175.610 175.510 -0.053 0.000 1.238 26 N CA -0.681 52.340 53.050 -0.048 0.000 0.972 26 N CB 0.056 38.527 38.487 -0.026 0.000 1.210 26 N HN 0.646 nan 8.380 nan 0.000 0.547 27 N N -0.227 118.445 118.700 -0.047 0.000 2.519 27 N HA -0.122 4.686 4.740 0.112 0.000 0.186 27 N C 0.057 175.574 175.510 0.012 0.000 1.062 27 N CA 0.763 53.799 53.050 -0.023 0.000 0.910 27 N CB -0.110 38.384 38.487 0.011 0.000 0.958 27 N HN 0.686 nan 8.380 nan 0.000 0.445 28 E N -0.748 119.454 120.200 0.003 0.000 2.474 28 E HA 0.154 4.572 4.350 0.112 0.000 0.195 28 E C 0.783 177.387 176.600 0.006 0.000 1.039 28 E CA 0.072 56.478 56.400 0.011 0.000 0.881 28 E CB 0.322 30.026 29.700 0.007 0.000 0.970 28 E HN 0.349 nan 8.360 nan 0.000 0.486 29 G N 1.902 110.700 108.800 -0.002 0.000 2.175 29 G HA2 -0.291 3.736 3.960 0.112 0.000 0.244 29 G HA3 -0.291 3.736 3.960 0.112 0.000 0.244 29 G C 0.399 175.292 174.900 -0.012 0.000 0.982 29 G CA 0.359 45.456 45.100 -0.005 0.000 0.641 29 G HN 0.319 nan 8.290 nan 0.000 0.527 30 S N 0.493 116.187 115.700 -0.010 0.000 2.513 30 S HA 0.722 5.260 4.470 0.112 0.000 0.276 30 S C 0.373 174.971 174.600 -0.003 0.000 1.254 30 S CA -0.792 57.403 58.200 -0.009 0.000 1.053 30 S CB 2.090 65.288 63.200 -0.003 0.000 0.958 30 S HN 0.528 nan 8.310 nan 0.000 0.491 31 L N 3.178 124.403 121.223 0.003 0.000 2.416 31 L HA 0.231 4.638 4.340 0.112 0.000 0.272 31 L C 0.884 177.794 176.870 0.066 0.000 1.161 31 L CA -0.317 54.544 54.840 0.036 0.000 0.845 31 L CB 0.440 42.520 42.059 0.036 0.000 1.119 31 L HN 0.782 nan 8.230 nan 0.000 0.464 32 L N 2.958 124.221 121.223 0.067 0.000 2.577 32 L HA 0.457 4.864 4.340 0.112 0.000 0.225 32 L C 0.522 177.431 176.870 0.065 0.000 1.053 32 L CA 0.095 54.967 54.840 0.052 0.000 0.866 32 L CB 0.163 42.232 42.059 0.016 0.000 1.132 32 L HN 0.682 nan 8.230 nan 0.000 0.486 33 A N -0.066 122.809 122.820 0.091 0.000 2.604 33 A HA 0.675 5.062 4.320 0.112 0.000 0.295 33 A C -1.931 175.737 177.584 0.140 0.000 1.067 33 A CA -0.367 51.696 52.037 0.044 0.000 0.683 33 A CB 1.353 20.341 19.000 -0.021 0.000 1.281 33 A HN 0.201 nan 8.150 nan 0.000 0.407 34 Y N -1.119 119.179 120.300 -0.002 0.000 2.581 34 Y HA 0.828 5.443 4.550 0.109 0.000 0.337 34 Y C -0.475 175.429 175.900 0.008 0.000 1.108 34 Y CA -0.677 57.423 58.100 -0.001 0.000 1.033 34 Y CB 1.230 39.685 38.460 -0.008 0.000 1.318 34 Y HN 1.423 nan 8.280 nan 0.000 0.459 35 S N 1.023 116.787 115.700 0.106 0.000 2.536 35 S HA 0.982 5.520 4.470 0.112 0.000 0.271 35 S C -0.433 174.239 174.600 0.119 0.000 1.134 35 S CA -0.087 58.149 58.200 0.060 0.000 0.897 35 S CB 1.481 64.690 63.200 0.015 0.000 1.094 35 S HN 2.438 nan 8.310 nan 0.000 0.473 36 G N 1.228 110.116 108.800 0.146 0.000 2.320 36 G HA2 0.412 4.440 3.960 0.112 0.000 0.274 36 G HA3 0.412 4.440 3.960 0.112 0.000 0.274 36 G C -1.506 173.524 174.900 0.217 0.000 1.324 36 G CA -0.027 45.167 45.100 0.156 0.000 0.957 36 G HN 2.013 nan 8.290 nan 0.000 0.481 37 Y N -2.363 117.942 120.300 0.008 0.000 2.829 37 Y HA 0.875 5.497 4.550 0.121 0.000 0.322 37 Y C 0.548 176.418 175.900 -0.050 0.000 1.357 37 Y CA -0.323 57.771 58.100 -0.010 0.000 1.081 37 Y CB 1.117 39.578 38.460 0.001 0.000 1.339 37 Y HN 2.567 nan 8.280 nan 0.000 0.469 38 G N 0.360 109.200 108.800 0.067 0.000 2.353 38 G HA2 -0.067 3.960 3.960 0.112 0.000 0.615 38 G HA3 -0.067 3.960 3.960 0.112 0.000 0.615 38 G C -1.033 173.826 174.900 -0.069 0.000 1.280 38 G CA -0.188 44.869 45.100 -0.071 0.000 1.000 38 G HN 0.682 nan 8.290 nan 0.000 0.516 39 D N 0.516 120.857 120.400 -0.098 0.000 2.340 39 D HA 0.139 4.846 4.640 0.112 0.000 0.220 39 D C 1.742 177.974 176.300 -0.113 0.000 1.039 39 D CA 1.363 55.320 54.000 -0.071 0.000 0.866 39 D CB 0.103 40.881 40.800 -0.036 0.000 0.913 39 D HN 0.760 nan 8.370 nan 0.000 0.523 40 T N -1.538 112.890 114.554 -0.210 0.000 2.913 40 T HA 0.152 4.570 4.350 0.112 0.000 0.287 40 T C -0.030 174.576 174.700 -0.158 0.000 1.008 40 T CA -0.845 61.122 62.100 -0.222 0.000 1.067 40 T CB 2.398 71.013 68.868 -0.422 0.000 0.996 40 T HN -0.190 nan 8.240 nan 0.000 0.513 41 D N 1.122 121.448 120.400 -0.124 0.000 2.274 41 D HA 0.376 5.084 4.640 0.112 0.000 0.239 41 D C 1.171 177.381 176.300 -0.150 0.000 1.104 41 D CA -0.515 53.409 54.000 -0.127 0.000 0.840 41 D CB 1.644 42.384 40.800 -0.099 0.000 1.100 41 D HN 0.694 nan 8.370 nan 0.000 0.477 42 A N 5.000 127.695 122.820 -0.208 0.000 2.024 42 A HA -0.196 4.191 4.320 0.112 0.000 0.220 42 A C 2.064 179.539 177.584 -0.181 0.000 1.164 42 A CA 1.141 53.050 52.037 -0.214 0.000 0.643 42 A CB -0.126 18.668 19.000 -0.342 0.000 0.806 42 A HN 0.675 nan 8.150 nan 0.000 0.451 43 R N -0.925 119.458 120.500 -0.196 0.000 2.075 43 R HA -0.065 4.342 4.340 0.112 0.000 0.232 43 R C 2.001 178.255 176.300 -0.077 0.000 1.126 43 R CA 1.486 57.506 56.100 -0.133 0.000 0.963 43 R CB -0.400 29.825 30.300 -0.124 0.000 0.858 43 R HN 0.408 nan 8.270 nan 0.000 0.435 44 V N 0.228 120.100 119.914 -0.069 0.000 2.379 44 V HA -0.191 3.997 4.120 0.112 0.000 0.245 44 V C 2.082 178.166 176.094 -0.016 0.000 1.044 44 V CA 2.049 64.328 62.300 -0.035 0.000 1.036 44 V CB -0.489 31.316 31.823 -0.031 0.000 0.664 44 V HN 0.389 nan 8.190 nan 0.000 0.453 45 T N 0.874 115.416 114.554 -0.021 0.000 2.665 45 T HA -0.255 4.162 4.350 0.112 0.000 0.268 45 T C 2.068 176.777 174.700 0.015 0.000 1.035 45 T CA 1.874 63.985 62.100 0.018 0.000 1.151 45 T CB -0.501 68.378 68.868 0.018 0.000 0.862 45 T HN 0.570 nan 8.240 nan 0.000 0.438 46 A N 1.514 124.326 122.820 -0.013 0.000 1.877 46 A HA 0.145 4.533 4.320 0.112 0.000 0.216 46 A C 2.705 180.289 177.584 0.001 0.000 1.186 46 A CA 1.940 53.970 52.037 -0.011 0.000 0.620 46 A CB -1.245 17.737 19.000 -0.029 0.000 0.822 46 A HN 0.525 nan 8.150 nan 0.000 0.443 47 A N -0.012 122.807 122.820 -0.002 0.000 1.883 47 A HA -0.151 4.237 4.320 0.112 0.000 0.217 47 A C 2.152 179.752 177.584 0.027 0.000 1.186 47 A CA 1.715 53.757 52.037 0.008 0.000 0.624 47 A CB -0.670 18.331 19.000 0.001 0.000 0.822 47 A HN 0.514 nan 8.150 nan 0.000 0.444 48 I N -0.453 120.136 120.570 0.032 0.000 2.226 48 I HA -0.265 3.972 4.170 0.112 0.000 0.245 48 I C 2.993 179.151 176.117 0.069 0.000 1.100 48 I CA 1.001 62.330 61.300 0.049 0.000 1.374 48 I CB -0.380 37.652 38.000 0.052 0.000 1.057 48 I HN 0.372 nan 8.210 nan 0.000 0.413 49 A N 0.873 123.732 122.820 0.066 0.000 1.908 49 A HA -0.249 4.138 4.320 0.112 0.000 0.218 49 A C 2.518 180.172 177.584 0.116 0.000 1.181 49 A CA 2.391 54.478 52.037 0.083 0.000 0.627 49 A CB -0.915 18.111 19.000 0.042 0.000 0.818 49 A HN 0.536 nan 8.150 nan 0.000 0.445 50 S N 0.444 116.191 115.700 0.078 0.000 2.383 50 S HA -0.193 4.345 4.470 0.112 0.000 0.227 50 S C 1.714 176.396 174.600 0.137 0.000 1.026 50 S CA 1.410 59.668 58.200 0.098 0.000 0.981 50 S CB -0.689 62.538 63.200 0.044 0.000 0.818 50 S HN 0.545 nan 8.310 nan 0.000 0.472 51 N N 2.168 120.925 118.700 0.095 0.000 2.084 51 N HA 0.062 4.870 4.740 0.112 0.000 0.190 51 N C 1.709 177.277 175.510 0.096 0.000 1.030 51 N CA 1.630 54.726 53.050 0.078 0.000 0.849 51 N CB -0.648 37.868 38.487 0.048 0.000 1.012 51 N HN 0.487 nan 8.380 nan 0.000 0.423 52 I N -0.176 120.471 120.570 0.129 0.000 2.252 52 I HA -0.236 4.002 4.170 0.112 0.000 0.245 52 I C 2.374 178.628 176.117 0.228 0.000 1.102 52 I CA 0.778 62.177 61.300 0.164 0.000 1.385 52 I CB -0.142 37.965 38.000 0.180 0.000 1.064 52 I HN 0.308 nan 8.210 nan 0.000 0.414 53 W N 2.038 123.383 121.300 0.074 0.000 2.335 53 W HA -0.274 4.406 4.660 0.033 0.000 0.311 53 W C 2.541 179.100 176.519 0.067 0.000 1.213 53 W CA 2.070 59.455 57.345 0.066 0.000 1.274 53 W CB -0.177 29.290 29.460 0.012 0.000 1.148 53 W HN 0.168 nan 8.180 nan 0.000 0.498 54 A N 0.770 123.719 122.820 0.215 0.000 1.933 54 A HA -0.064 4.323 4.320 0.112 0.000 0.218 54 A C 2.181 179.752 177.584 -0.022 0.000 1.175 54 A CA 2.634 54.734 52.037 0.105 0.000 0.628 54 A CB -1.266 17.799 19.000 0.109 0.000 0.814 54 A HN 0.303 nan 8.150 nan 0.000 0.444 55 A N -1.325 121.464 122.820 -0.051 0.000 1.858 55 A HA -0.117 4.271 4.320 0.112 0.000 0.216 55 A C 2.102 179.539 177.584 -0.246 0.000 1.190 55 A CA 1.587 53.524 52.037 -0.167 0.000 0.617 55 A CB -0.847 18.011 19.000 -0.238 0.000 0.827 55 A HN 0.608 nan 8.150 nan 0.000 0.443 56 Y N -0.694 119.503 120.300 -0.172 0.000 2.373 56 Y HA -0.116 4.520 4.550 0.144 0.000 0.293 56 Y C 2.282 178.000 175.900 -0.303 0.000 1.129 56 Y CA 1.128 59.090 58.100 -0.231 0.000 1.226 56 Y CB -0.083 38.213 38.460 -0.274 0.000 1.000 56 Y HN 0.466 nan 8.280 nan 0.000 0.549 57 D N -0.038 120.214 120.400 -0.246 0.000 2.103 57 D HA -0.123 4.585 4.640 0.112 0.000 0.199 57 D C 2.091 178.325 176.300 -0.109 0.000 0.978 57 D CA 1.245 55.087 54.000 -0.264 0.000 0.829 57 D CB 0.079 40.703 40.800 -0.294 0.000 0.981 57 D HN 0.088 nan 8.370 nan 0.000 0.464 58 R N 0.090 120.542 120.500 -0.080 0.000 2.080 58 R HA -0.146 4.261 4.340 0.112 0.000 0.236 58 R C 2.118 178.384 176.300 -0.056 0.000 1.137 58 R CA 1.571 57.638 56.100 -0.054 0.000 0.943 58 R CB -0.701 29.567 30.300 -0.052 0.000 0.846 58 R HN 0.355 nan 8.270 nan 0.000 0.431 59 N N 0.614 119.270 118.700 -0.073 0.000 2.364 59 N HA -0.101 4.707 4.740 0.112 0.000 0.183 59 N C 1.641 177.136 175.510 -0.027 0.000 1.022 59 N CA 1.715 54.731 53.050 -0.056 0.000 0.883 59 N CB -0.655 37.779 38.487 -0.088 0.000 0.965 59 N HN 0.233 nan 8.380 nan 0.000 0.438 60 G N 0.316 109.096 108.800 -0.033 0.000 2.443 60 G HA2 -0.197 3.830 3.960 0.112 0.000 0.219 60 G HA3 -0.197 3.830 3.960 0.112 0.000 0.219 60 G C 1.392 176.276 174.900 -0.026 0.000 1.131 60 G CA 0.175 45.256 45.100 -0.031 0.000 0.775 60 G HN 0.372 nan 8.290 nan 0.000 0.547 61 N N 0.438 119.120 118.700 -0.030 0.000 2.571 61 N HA -0.027 4.781 4.740 0.112 0.000 0.189 61 N C 1.965 177.464 175.510 -0.018 0.000 1.154 61 N CA 0.292 53.326 53.050 -0.027 0.000 0.907 61 N CB 0.073 38.543 38.487 -0.028 0.000 0.977 61 N HN 0.506 nan 8.380 nan 0.000 0.449 62 Q N 0.241 120.036 119.800 -0.009 0.000 2.369 62 Q HA 0.127 4.534 4.340 0.112 0.000 0.206 62 Q C 0.565 176.582 176.000 0.029 0.000 0.963 62 Q CA 0.140 55.947 55.803 0.007 0.000 0.894 62 Q CB 0.204 28.944 28.738 0.004 0.000 0.965 62 Q HN 0.244 nan 8.270 nan 0.000 0.475 63 A N 0.239 123.074 122.820 0.025 0.000 2.462 63 A HA 0.044 4.431 4.320 0.112 0.000 0.243 63 A C 0.478 178.107 177.584 0.075 0.000 1.076 63 A CA -0.379 51.691 52.037 0.055 0.000 0.773 63 A CB 0.056 19.077 19.000 0.035 0.000 1.010 63 A HN 0.372 nan 8.150 nan 0.000 0.493 64 F N 2.917 122.865 119.950 -0.004 0.000 2.026 64 F HA -0.150 4.445 4.527 0.112 0.000 0.296 64 F C 1.209 177.009 175.800 -0.000 0.000 1.133 64 F CA 2.137 60.136 58.000 -0.002 0.000 1.188 64 F CB -0.415 38.584 39.000 -0.002 0.000 0.968 64 F HN 0.816 nan 8.300 nan 0.000 0.476 65 N N -0.184 118.481 118.700 -0.058 0.000 2.434 65 N HA 0.079 4.886 4.740 0.112 0.000 0.266 65 N C -0.734 174.725 175.510 -0.086 0.000 1.223 65 N CA -0.766 52.188 53.050 -0.160 0.000 0.972 65 N CB 0.466 38.978 38.487 0.041 0.000 1.207 65 N HN 0.288 nan 8.380 nan 0.000 0.525 66 E N -0.186 119.965 120.200 -0.082 0.000 2.299 66 E HA -0.047 4.371 4.350 0.112 0.000 0.272 66 E C -1.227 175.366 176.600 -0.012 0.000 1.043 66 E CA 0.054 56.427 56.400 -0.044 0.000 0.895 66 E CB 0.393 30.070 29.700 -0.039 0.000 1.011 66 E HN 0.492 nan 8.360 nan 0.000 0.432 67 D N 3.617 124.013 120.400 -0.006 0.000 2.586 67 D HA 0.051 4.759 4.640 0.112 0.000 0.254 67 D C -1.084 175.215 176.300 -0.002 0.000 1.248 67 D CA -0.285 53.718 54.000 0.004 0.000 0.843 67 D CB 0.398 41.203 40.800 0.009 0.000 1.332 67 D HN 0.356 nan 8.370 nan 0.000 0.523 68 S N 1.381 117.086 115.700 0.008 0.000 2.586 68 S HA 0.416 4.953 4.470 0.112 0.000 0.274 68 S C 0.365 174.964 174.600 -0.001 0.000 1.281 68 S CA -0.861 57.344 58.200 0.009 0.000 1.035 68 S CB 1.641 64.867 63.200 0.042 0.000 0.962 68 S HN 0.339 nan 8.310 nan 0.000 0.512 69 L N 2.167 123.351 121.223 -0.064 0.000 2.559 69 L HA 0.247 4.654 4.340 0.112 0.000 0.274 69 L C 0.853 177.740 176.870 0.029 0.000 1.205 69 L CA 1.089 55.827 54.840 -0.170 0.000 0.907 69 L CB 0.031 41.760 42.059 -0.550 0.000 1.153 69 L HN 0.937 nan 8.230 nan 0.000 0.490 70 K N 4.300 124.768 120.400 0.113 0.000 2.436 70 K HA 0.248 4.636 4.320 0.112 0.000 0.198 70 K C -0.607 176.296 176.600 0.506 0.000 1.174 70 K CA 0.048 56.528 56.287 0.322 0.000 0.951 70 K CB 0.801 33.431 32.500 0.216 0.000 1.040 70 K HN 0.458 nan 8.250 nan 0.000 0.536 71 F N 0.756 120.820 119.950 0.190 0.000 2.672 71 F HA 0.419 4.966 4.527 0.034 0.000 0.311 71 F C -1.803 174.045 175.800 0.079 0.000 1.113 71 F CA -0.940 57.184 58.000 0.207 0.000 0.996 71 F CB 1.510 40.566 39.000 0.093 0.000 1.286 71 F HN -0.291 nan 8.300 nan 0.000 0.441 72 I N 6.158 126.759 120.570 0.052 0.000 2.533 72 I HA 0.461 4.699 4.170 0.112 0.000 0.290 72 I C -1.318 174.855 176.117 0.094 0.000 1.056 72 I CA -0.772 60.552 61.300 0.040 0.000 1.057 72 I CB 2.126 40.122 38.000 -0.008 0.000 1.240 72 I HN 0.367 nan 8.210 nan 0.000 0.423 73 L N 6.331 127.615 121.223 0.103 0.000 2.346 73 L HA 0.641 5.048 4.340 0.112 0.000 0.276 73 L C -0.618 176.242 176.870 -0.018 0.000 1.006 73 L CA -0.537 54.356 54.840 0.088 0.000 0.817 73 L CB 1.990 44.065 42.059 0.027 0.000 1.272 73 L HN 0.470 nan 8.230 nan 0.000 0.421 74 M N 2.253 121.880 119.600 0.045 0.000 2.395 74 M HA 0.352 4.899 4.480 0.112 0.000 0.307 74 M C -1.513 174.865 176.300 0.130 0.000 1.091 74 M CA -0.633 54.694 55.300 0.044 0.000 0.919 74 M CB 2.419 35.038 32.600 0.031 0.000 1.662 74 M HN 0.345 nan 8.290 nan 0.000 0.440 75 D N 2.167 122.667 120.400 0.166 0.000 2.381 75 D HA 0.548 5.256 4.640 0.112 0.000 0.235 75 D C -1.429 174.928 176.300 0.095 0.000 1.068 75 D CA -0.074 54.064 54.000 0.230 0.000 0.832 75 D CB 0.952 42.010 40.800 0.430 0.000 1.101 75 D HN 0.597 nan 8.370 nan 0.000 0.515 76 C N 3.364 122.683 119.300 0.032 0.000 2.822 76 C HA 0.356 4.884 4.460 0.112 0.000 0.341 76 C C 1.992 176.984 174.990 0.003 0.000 1.301 76 C CA -0.787 58.239 59.018 0.013 0.000 1.706 76 C CB 1.296 29.032 27.740 -0.007 0.000 2.178 76 C HN 0.647 nan 8.230 nan 0.000 0.481 77 M N 0.772 120.379 119.600 0.011 0.000 2.106 77 M HA -0.093 4.454 4.480 0.112 0.000 0.259 77 M C 0.993 177.296 176.300 0.004 0.000 1.068 77 M CA 1.894 57.200 55.300 0.010 0.000 1.100 77 M CB -1.015 31.595 32.600 0.018 0.000 1.351 77 M HN 0.754 nan 8.290 nan 0.000 0.404 78 E N -0.674 119.531 120.200 0.008 0.000 2.887 78 E HA 0.457 4.875 4.350 0.112 0.000 0.206 78 E C 0.176 176.778 176.600 0.004 0.000 0.983 78 E CA -0.328 56.083 56.400 0.019 0.000 1.141 78 E CB 0.790 30.520 29.700 0.049 0.000 1.061 78 E HN 0.413 nan 8.360 nan 0.000 0.468 79 G N 0.704 109.460 108.800 -0.074 0.000 2.489 79 G HA2 0.412 4.439 3.960 0.112 0.000 0.291 79 G HA3 0.412 4.439 3.960 0.112 0.000 0.291 79 G C -1.511 173.249 174.900 -0.233 0.000 1.487 79 G CA -0.958 44.013 45.100 -0.214 0.000 0.795 79 G HN -0.032 nan 8.290 nan 0.000 0.513 80 R N -0.627 119.714 120.500 -0.266 0.000 2.670 80 R HA 0.729 5.136 4.340 0.112 0.000 0.289 80 R C -1.072 175.110 176.300 -0.198 0.000 0.965 80 R CA -0.802 55.215 56.100 -0.139 0.000 0.899 80 R CB 2.723 33.008 30.300 -0.024 0.000 1.173 80 R HN 0.349 nan 8.270 nan 0.000 0.456 81 V N 1.605 121.465 119.914 -0.091 0.000 2.656 81 V HA 0.670 4.858 4.120 0.112 0.000 0.307 81 V C -0.515 175.600 176.094 0.035 0.000 1.051 81 V CA -0.849 61.413 62.300 -0.064 0.000 0.893 81 V CB 1.823 33.604 31.823 -0.070 0.000 0.999 81 V HN 0.922 nan 8.190 nan 0.000 0.426 82 A N 5.702 128.546 122.820 0.040 0.000 2.330 82 A HA 0.961 5.349 4.320 0.112 0.000 0.327 82 A C -0.905 176.591 177.584 -0.147 0.000 1.155 82 A CA -0.526 51.517 52.037 0.010 0.000 0.803 82 A CB 0.881 19.975 19.000 0.156 0.000 1.208 82 A HN 0.763 nan 8.150 nan 0.000 0.477 83 I N 1.084 121.468 120.570 -0.310 0.000 2.533 83 I HA 0.645 4.883 4.170 0.112 0.000 0.290 83 I C 0.059 175.877 176.117 -0.497 0.000 1.056 83 I CA -0.229 60.910 61.300 -0.268 0.000 1.057 83 I CB 2.573 40.579 38.000 0.010 0.000 1.240 83 I HN 0.692 nan 8.210 nan 0.000 0.423 84 T N 4.136 118.361 114.554 -0.549 0.000 2.665 84 T HA 0.477 4.894 4.350 0.112 0.000 0.303 84 T C -1.290 173.057 174.700 -0.588 0.000 1.334 84 T CA -0.688 61.084 62.100 -0.546 0.000 1.011 84 T CB 1.766 70.344 68.868 -0.482 0.000 1.573 84 T HN 0.467 nan 8.240 nan 0.000 0.492 85 R N 0.926 121.198 120.500 -0.379 0.000 2.428 85 R HA 0.682 5.089 4.340 0.112 0.000 0.294 85 R C -1.290 174.916 176.300 -0.156 0.000 1.000 85 R CA -0.616 55.288 56.100 -0.327 0.000 0.960 85 R CB 1.722 31.926 30.300 -0.161 0.000 1.076 85 R HN 0.354 nan 8.270 nan 0.000 0.475 86 V N 3.270 123.094 119.914 -0.150 0.000 2.482 86 V HA 0.506 4.694 4.120 0.112 0.000 0.295 86 V C 0.340 176.391 176.094 -0.072 0.000 1.026 86 V CA 0.605 62.857 62.300 -0.079 0.000 0.856 86 V CB 0.962 32.747 31.823 -0.064 0.000 1.001 86 V HN 1.113 nan 8.190 nan 0.000 0.424 87 A N 5.855 128.649 122.820 -0.044 0.000 5.391 87 A HA -0.357 4.031 4.320 0.112 0.000 0.315 87 A C 1.105 178.663 177.584 -0.043 0.000 1.874 87 A CA 2.040 54.056 52.037 -0.035 0.000 0.714 87 A CB -1.774 17.204 19.000 -0.036 0.000 1.335 87 A HN 2.264 nan 8.150 nan 0.000 0.382 88 N N -0.109 118.565 118.700 -0.043 0.000 2.268 88 N HA 0.447 5.254 4.740 0.112 0.000 0.204 88 N C 0.123 175.582 175.510 -0.084 0.000 1.124 88 N CA 0.439 53.461 53.050 -0.046 0.000 0.838 88 N CB -0.256 38.219 38.487 -0.021 0.000 0.994 88 N HN 0.654 nan 8.380 nan 0.000 0.489 89 L N -0.206 120.952 121.223 -0.109 0.000 2.376 89 L HA 0.521 4.929 4.340 0.112 0.000 0.267 89 L C -0.077 176.647 176.870 -0.243 0.000 1.035 89 L CA -1.286 53.471 54.840 -0.139 0.000 0.800 89 L CB 1.094 43.094 42.059 -0.098 0.000 1.290 89 L HN 0.022 nan 8.230 nan 0.000 0.462 90 L N 1.537 122.601 121.223 -0.265 0.000 2.334 90 L HA 0.480 4.888 4.340 0.112 0.000 0.276 90 L C -0.815 175.915 176.870 -0.233 0.000 1.014 90 L CA -0.623 53.991 54.840 -0.376 0.000 0.815 90 L CB 2.004 43.791 42.059 -0.452 0.000 1.268 90 L HN 0.303 nan 8.230 nan 0.000 0.428 91 L N 3.005 124.085 121.223 -0.239 0.000 2.295 91 L HA 0.572 4.980 4.340 0.112 0.000 0.285 91 L C -0.777 176.007 176.870 -0.143 0.000 1.035 91 L CA 0.021 54.776 54.840 -0.141 0.000 0.806 91 L CB 1.480 43.475 42.059 -0.106 0.000 1.214 91 L HN 0.738 nan 8.230 nan 0.000 0.426 92 C N 7.010 126.269 119.300 -0.069 0.000 2.396 92 C HA 0.735 5.262 4.460 0.112 0.000 0.321 92 C C -0.525 174.476 174.990 0.018 0.000 1.233 92 C CA -0.835 58.161 59.018 -0.037 0.000 1.440 92 C CB 0.692 28.425 27.740 -0.012 0.000 2.110 92 C HN 0.886 nan 8.230 nan 0.000 0.473 93 M N 5.604 125.224 119.600 0.034 0.000 2.311 93 M HA 0.354 4.901 4.480 0.112 0.000 0.325 93 M C -1.343 175.026 176.300 0.115 0.000 1.061 93 M CA -0.428 54.919 55.300 0.078 0.000 0.957 93 M CB 2.066 34.712 32.600 0.076 0.000 1.646 93 M HN 0.798 nan 8.290 nan 0.000 0.434 94 Y N 1.827 122.123 120.300 -0.006 0.000 2.335 94 Y HA 0.755 5.384 4.550 0.131 0.000 0.338 94 Y C -1.032 174.850 175.900 -0.029 0.000 0.977 94 Y CA -0.558 57.534 58.100 -0.014 0.000 1.114 94 Y CB 1.136 39.576 38.460 -0.033 0.000 1.182 94 Y HN 0.817 nan 8.280 nan 0.000 0.463 95 A N 5.892 128.699 122.820 -0.021 0.000 2.515 95 A HA 0.575 4.963 4.320 0.112 0.000 0.296 95 A C -1.352 176.207 177.584 -0.043 0.000 1.094 95 A CA -1.249 50.801 52.037 0.021 0.000 0.718 95 A CB 1.244 20.248 19.000 0.007 0.000 1.307 95 A HN 0.785 nan 8.150 nan 0.000 0.408 96 K N 0.277 120.684 120.400 0.012 0.000 2.276 96 K HA 0.285 4.672 4.320 0.112 0.000 0.259 96 K C -0.325 176.244 176.600 -0.051 0.000 1.001 96 K CA 0.059 56.347 56.287 0.001 0.000 0.927 96 K CB 0.513 33.027 32.500 0.024 0.000 0.969 96 K HN 0.485 nan 8.250 nan 0.000 0.490 97 E N 0.281 120.446 120.200 -0.059 0.000 2.472 97 E HA -0.127 4.290 4.350 0.112 0.000 0.200 97 E C 1.008 177.539 176.600 -0.114 0.000 1.046 97 E CA 1.367 57.711 56.400 -0.094 0.000 0.871 97 E CB -0.516 29.139 29.700 -0.075 0.000 0.806 97 E HN 0.829 nan 8.360 nan 0.000 0.533 98 T N -2.530 111.976 114.554 -0.080 0.000 3.086 98 T HA 0.187 4.604 4.350 0.112 0.000 0.250 98 T C 0.729 175.377 174.700 -0.088 0.000 1.074 98 T CA -0.390 61.661 62.100 -0.082 0.000 0.988 98 T CB -0.072 68.768 68.868 -0.046 0.000 0.988 98 T HN -0.079 nan 8.240 nan 0.000 0.530 99 V N 2.494 122.358 119.914 -0.083 0.000 2.555 99 V HA 0.539 4.726 4.120 0.112 0.000 0.286 99 V C 1.376 177.397 176.094 -0.123 0.000 1.044 99 V CA -0.831 61.429 62.300 -0.068 0.000 1.026 99 V CB 0.501 32.307 31.823 -0.029 0.000 0.981 99 V HN 0.560 nan 8.190 nan 0.000 0.480 100 G N 2.874 111.614 108.800 -0.101 0.000 2.554 100 G HA2 0.205 4.232 3.960 0.112 0.000 0.238 100 G HA3 0.205 4.232 3.960 0.112 0.000 0.238 100 G C 0.568 175.435 174.900 -0.056 0.000 1.259 100 G CA -0.209 44.809 45.100 -0.137 0.000 0.843 100 G HN 0.661 nan 8.290 nan 0.000 0.582 101 F N 1.380 121.324 119.950 -0.010 0.000 2.120 101 F HA -0.147 4.444 4.527 0.107 0.000 0.300 101 F C 2.843 178.627 175.800 -0.027 0.000 1.095 101 F CA 1.039 59.033 58.000 -0.009 0.000 1.249 101 F CB -0.024 38.967 39.000 -0.014 0.000 0.995 101 F HN 0.569 nan 8.300 nan 0.000 0.480 102 G N -0.329 108.570 108.800 0.166 0.000 2.421 102 G HA2 -0.315 3.712 3.960 0.112 0.000 0.216 102 G HA3 -0.315 3.712 3.960 0.112 0.000 0.216 102 G C 1.446 176.360 174.900 0.024 0.000 1.171 102 G CA 0.993 46.127 45.100 0.056 0.000 0.775 102 G HN 0.211 nan 8.290 nan 0.000 0.543 103 M N -0.055 119.562 119.600 0.029 0.000 2.175 103 M HA 0.161 4.708 4.480 0.112 0.000 0.264 103 M C 2.163 178.488 176.300 0.040 0.000 1.063 103 M CA 0.933 56.245 55.300 0.020 0.000 1.119 103 M CB -0.414 32.192 32.600 0.010 0.000 1.377 103 M HN 0.177 nan 8.290 nan 0.000 0.415 104 L N 0.252 121.518 121.223 0.071 0.000 2.017 104 L HA -0.170 4.237 4.340 0.112 0.000 0.208 104 L C 2.259 179.215 176.870 0.144 0.000 1.073 104 L CA 2.055 56.963 54.840 0.113 0.000 0.745 104 L CB -0.997 41.155 42.059 0.154 0.000 0.894 104 L HN 0.430 nan 8.230 nan 0.000 0.432 105 K N -0.809 119.638 120.400 0.079 0.000 2.057 105 K HA -0.162 4.225 4.320 0.112 0.000 0.207 105 K C 1.971 178.516 176.600 -0.093 0.000 1.049 105 K CA 1.288 57.501 56.287 -0.123 0.000 0.931 105 K CB -0.208 32.014 32.500 -0.463 0.000 0.714 105 K HN 0.446 nan 8.250 nan 0.000 0.440 106 A N 1.565 124.356 122.820 -0.047 0.000 1.858 106 A HA -0.194 4.193 4.320 0.112 0.000 0.216 106 A C 1.965 179.566 177.584 0.029 0.000 1.190 106 A CA 1.773 53.797 52.037 -0.022 0.000 0.617 106 A CB -0.435 18.556 19.000 -0.014 0.000 0.827 106 A HN 0.305 nan 8.150 nan 0.000 0.443 107 K N -0.504 119.927 120.400 0.051 0.000 2.032 107 K HA -0.118 4.270 4.320 0.112 0.000 0.209 107 K C 2.339 179.000 176.600 0.102 0.000 1.048 107 K CA 1.220 57.546 56.287 0.065 0.000 0.927 107 K CB -0.340 32.199 32.500 0.065 0.000 0.712 107 K HN 0.457 nan 8.250 nan 0.000 0.441 108 A N 1.345 124.266 122.820 0.169 0.000 1.877 108 A HA -0.226 4.162 4.320 0.112 0.000 0.216 108 A C 2.041 179.760 177.584 0.225 0.000 1.186 108 A CA 1.378 53.551 52.037 0.228 0.000 0.620 108 A CB -0.467 18.784 19.000 0.417 0.000 0.822 108 A HN 0.319 nan 8.150 nan 0.000 0.443 109 Q N -0.735 119.195 119.800 0.218 0.000 2.124 109 Q HA -0.108 4.299 4.340 0.112 0.000 0.202 109 Q C 2.432 178.499 176.000 0.112 0.000 0.977 109 Q CA 1.288 57.190 55.803 0.164 0.000 0.850 109 Q CB -0.369 28.409 28.738 0.066 0.000 0.901 109 Q HN 0.694 nan 8.270 nan 0.000 0.429 110 A N 0.905 123.777 122.820 0.087 0.000 1.877 110 A HA -0.179 4.208 4.320 0.112 0.000 0.216 110 A C 2.037 179.685 177.584 0.106 0.000 1.186 110 A CA 1.131 53.213 52.037 0.076 0.000 0.620 110 A CB -0.630 18.395 19.000 0.041 0.000 0.822 110 A HN 0.342 nan 8.150 nan 0.000 0.443 111 L N 0.059 121.345 121.223 0.105 0.000 2.042 111 L HA -0.123 4.284 4.340 0.112 0.000 0.210 111 L C 2.396 179.355 176.870 0.148 0.000 1.076 111 L CA 1.898 56.818 54.840 0.133 0.000 0.749 111 L CB -0.611 41.509 42.059 0.102 0.000 0.893 111 L HN 0.160 nan 8.230 nan 0.000 0.432 112 V N -0.523 119.461 119.914 0.115 0.000 2.287 112 V HA -0.360 3.827 4.120 0.112 0.000 0.248 112 V C 2.583 178.727 176.094 0.084 0.000 1.053 112 V CA 2.170 64.522 62.300 0.086 0.000 1.027 112 V CB -0.639 31.238 31.823 0.090 0.000 0.646 112 V HN 0.563 nan 8.190 nan 0.000 0.447 113 Q N -1.632 118.230 119.800 0.104 0.000 2.119 113 Q HA -0.218 4.190 4.340 0.112 0.000 0.201 113 Q C 2.183 178.249 176.000 0.111 0.000 0.972 113 Q CA 2.038 57.896 55.803 0.092 0.000 0.847 113 Q CB -0.260 28.532 28.738 0.091 0.000 0.903 113 Q HN 0.776 nan 8.270 nan 0.000 0.433 114 Y N 0.977 121.288 120.300 0.017 0.000 2.200 114 Y HA -0.178 4.437 4.550 0.109 0.000 0.290 114 Y C 1.691 177.595 175.900 0.008 0.000 1.137 114 Y CA 1.297 59.404 58.100 0.012 0.000 1.163 114 Y CB -0.107 38.361 38.460 0.013 0.000 0.988 114 Y HN 0.018 nan 8.280 nan 0.000 0.518 115 L N -0.224 120.988 121.223 -0.019 0.000 2.201 115 L HA -0.174 4.233 4.340 0.112 0.000 0.212 115 L C 2.037 178.834 176.870 -0.120 0.000 1.105 115 L CA 1.570 56.345 54.840 -0.110 0.000 0.775 115 L CB -0.409 41.643 42.059 -0.012 0.000 0.913 115 L HN 0.266 nan 8.230 nan 0.000 0.440 116 E N -0.213 119.947 120.200 -0.067 0.000 2.400 116 E HA -0.039 4.379 4.350 0.112 0.000 0.195 116 E C 0.589 177.154 176.600 -0.058 0.000 1.012 116 E CA -0.110 56.260 56.400 -0.050 0.000 0.875 116 E CB 0.325 30.018 29.700 -0.013 0.000 0.859 116 E HN 0.605 nan 8.360 nan 0.000 0.498 117 E N 0.000 120.153 120.200 -0.078 0.000 2.725 117 E HA 0.000 4.417 4.350 0.112 0.000 0.291 117 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 117 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440