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 1p9y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQVSVETTQG LGRRVTITIA ADSIETAVKS ELVNVAKKVR IDGLRKGKVP DATA SEQUENCE MNIVAQRYGA SVRQDVLGDL MSRNFIDAII KEKINPAGAP TYVPGEYKLG DATA SEQUENCE EDFTYSVEFE VYPEVEL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 Q N 1.347 121.161 119.800 0.023 0.000 2.430 2 Q HA 0.498 4.836 4.340 -0.002 0.000 0.253 2 Q C -2.162 173.827 176.000 -0.018 0.000 0.945 2 Q CA -0.479 55.325 55.803 0.000 0.000 0.964 2 Q CB 2.586 31.319 28.738 -0.008 0.000 1.460 2 Q HN 0.142 nan 8.270 nan 0.000 0.428 3 V N 2.579 122.481 119.914 -0.019 0.000 2.444 3 V HA 0.636 4.755 4.120 -0.002 0.000 0.294 3 V C -0.728 175.347 176.094 -0.032 0.000 1.022 3 V CA -0.434 61.849 62.300 -0.029 0.000 0.850 3 V CB 1.925 33.740 31.823 -0.013 0.000 0.992 3 V HN 0.756 nan 8.190 nan 0.000 0.426 4 S N 3.450 119.123 115.700 -0.045 0.000 2.532 4 S HA 0.727 5.196 4.470 -0.002 0.000 0.299 4 S C -0.539 174.038 174.600 -0.038 0.000 1.105 4 S CA -0.594 57.581 58.200 -0.041 0.000 1.018 4 S CB 2.057 65.226 63.200 -0.051 0.000 1.021 4 S HN 0.423 nan 8.310 nan 0.000 0.483 5 V N 2.936 122.832 119.914 -0.031 0.000 2.547 5 V HA 0.573 4.692 4.120 -0.002 0.000 0.299 5 V C -0.200 175.862 176.094 -0.053 0.000 1.040 5 V CA -0.596 61.684 62.300 -0.032 0.000 0.913 5 V CB 1.747 33.562 31.823 -0.013 0.000 0.992 5 V HN 0.891 nan 8.190 nan 0.000 0.449 6 E N 0.993 121.146 120.200 -0.079 0.000 2.340 6 E HA 0.491 4.839 4.350 -0.002 0.000 0.273 6 E C -1.268 175.268 176.600 -0.107 0.000 0.891 6 E CA -0.728 55.623 56.400 -0.083 0.000 0.757 6 E CB 2.375 32.025 29.700 -0.083 0.000 1.231 6 E HN 0.608 nan 8.360 nan 0.000 0.439 7 T N 1.409 115.911 114.554 -0.086 0.000 2.767 7 T HA 0.182 4.531 4.350 -0.002 0.000 0.288 7 T C 1.012 175.661 174.700 -0.085 0.000 0.963 7 T CA -0.292 61.754 62.100 -0.090 0.000 1.019 7 T CB 1.082 69.912 68.868 -0.064 0.000 0.923 7 T HN 0.666 nan 8.240 nan 0.000 0.468 8 T N 1.372 115.867 114.554 -0.100 0.000 2.837 8 T HA 0.152 4.501 4.350 -0.002 0.000 0.242 8 T C 0.381 175.046 174.700 -0.059 0.000 1.044 8 T CA 0.032 62.083 62.100 -0.081 0.000 1.202 8 T CB -0.069 68.741 68.868 -0.097 0.000 0.905 8 T HN 0.702 nan 8.240 nan 0.000 0.413 9 Q N 0.233 120.000 119.800 -0.056 0.000 2.327 9 Q HA 0.513 4.852 4.340 -0.002 0.000 0.265 9 Q C 0.310 176.291 176.000 -0.032 0.000 0.993 9 Q CA -0.688 55.093 55.803 -0.038 0.000 0.885 9 Q CB 1.434 30.155 28.738 -0.029 0.000 1.379 9 Q HN 0.766 nan 8.270 nan 0.000 0.408 10 G N 1.918 110.703 108.800 -0.024 0.000 2.565 10 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.295 10 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.295 10 G C 0.317 175.206 174.900 -0.018 0.000 1.165 10 G CA 0.290 45.382 45.100 -0.014 0.000 0.977 10 G HN 0.677 nan 8.290 nan 0.000 0.546 11 L N 2.824 124.043 121.223 -0.006 0.000 2.591 11 L HA 0.374 4.713 4.340 -0.002 0.000 0.228 11 L C 1.952 178.807 176.870 -0.026 0.000 1.133 11 L CA 0.293 55.132 54.840 -0.000 0.000 0.880 11 L CB -0.480 41.602 42.059 0.037 0.000 1.033 11 L HN 0.660 nan 8.230 nan 0.000 0.450 12 G N 0.800 109.568 108.800 -0.054 0.000 2.406 12 G HA2 0.398 4.356 3.960 -0.002 0.000 0.251 12 G HA3 0.398 4.356 3.960 -0.002 0.000 0.251 12 G C -0.144 174.637 174.900 -0.198 0.000 1.271 12 G CA -0.292 44.740 45.100 -0.114 0.000 0.859 12 G HN 0.046 nan 8.290 nan 0.000 0.540 13 R N 0.709 120.977 120.500 -0.386 0.000 2.836 13 R HA 0.591 4.929 4.340 -0.002 0.000 0.269 13 R C -0.744 175.197 176.300 -0.598 0.000 1.010 13 R CA -1.037 54.770 56.100 -0.489 0.000 0.930 13 R CB 2.550 32.485 30.300 -0.608 0.000 1.218 13 R HN 0.686 nan 8.270 nan 0.000 0.473 14 R N 0.806 121.071 120.500 -0.390 0.000 2.533 14 R HA 0.419 4.757 4.340 -0.002 0.000 0.288 14 R C -1.546 174.666 176.300 -0.147 0.000 1.039 14 R CA -0.489 55.448 56.100 -0.271 0.000 0.909 14 R CB 1.806 32.002 30.300 -0.174 0.000 1.195 14 R HN 0.346 nan 8.270 nan 0.000 0.438 15 V N 3.826 123.716 119.914 -0.040 0.000 2.347 15 V HA 0.355 4.474 4.120 -0.002 0.000 0.280 15 V C -0.238 175.812 176.094 -0.075 0.000 1.021 15 V CA -0.445 61.883 62.300 0.046 0.000 0.847 15 V CB 1.714 33.723 31.823 0.309 0.000 0.990 15 V HN 0.776 nan 8.190 nan 0.000 0.444 16 T N 7.015 121.498 114.554 -0.120 0.000 2.758 16 T HA 0.685 5.033 4.350 -0.002 0.000 0.285 16 T C -0.269 174.284 174.700 -0.245 0.000 0.981 16 T CA -0.081 61.893 62.100 -0.209 0.000 0.965 16 T CB 0.730 69.508 68.868 -0.150 0.000 0.927 16 T HN 0.384 nan 8.240 nan 0.000 0.448 17 I N 2.349 122.645 120.570 -0.457 0.000 2.545 17 I HA 0.376 4.545 4.170 -0.002 0.000 0.292 17 I C 0.008 175.972 176.117 -0.255 0.000 1.040 17 I CA -0.779 60.304 61.300 -0.361 0.000 1.068 17 I CB 2.378 40.130 38.000 -0.413 0.000 1.251 17 I HN 0.452 nan 8.210 nan 0.000 0.424 18 T N 6.571 121.090 114.554 -0.059 0.000 2.770 18 T HA 0.581 4.929 4.350 -0.002 0.000 0.283 18 T C -0.201 174.581 174.700 0.136 0.000 0.988 18 T CA -0.299 61.819 62.100 0.030 0.000 0.957 18 T CB 0.790 69.663 68.868 0.007 0.000 0.930 18 T HN 0.247 nan 8.240 nan 0.000 0.443 19 I N 2.817 123.535 120.570 0.246 0.000 2.336 19 I HA 0.490 4.658 4.170 -0.002 0.000 0.292 19 I C 0.837 177.083 176.117 0.214 0.000 0.991 19 I CA -1.046 60.411 61.300 0.262 0.000 1.227 19 I CB 1.255 39.473 38.000 0.363 0.000 1.366 19 I HN 0.626 nan 8.210 nan 0.000 0.466 20 A N 4.684 127.595 122.820 0.151 0.000 2.511 20 A HA 0.370 4.688 4.320 -0.002 0.000 0.242 20 A C 1.451 179.116 177.584 0.134 0.000 1.069 20 A CA 0.383 52.493 52.037 0.121 0.000 0.763 20 A CB 0.406 19.458 19.000 0.087 0.000 1.001 20 A HN 0.991 nan 8.150 nan 0.000 0.498 21 A N 2.422 125.318 122.820 0.126 0.000 1.948 21 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 21 A C 1.472 179.116 177.584 0.099 0.000 1.177 21 A CA 2.386 54.498 52.037 0.126 0.000 0.636 21 A CB -0.767 18.288 19.000 0.092 0.000 0.815 21 A HN 0.869 nan 8.150 nan 0.000 0.449 22 D N -0.329 120.118 120.400 0.078 0.000 2.117 22 D HA -0.076 4.562 4.640 -0.002 0.000 0.198 22 D C 2.128 178.465 176.300 0.062 0.000 0.982 22 D CA 1.469 55.506 54.000 0.061 0.000 0.828 22 D CB -0.258 40.572 40.800 0.050 0.000 0.967 22 D HN 0.384 nan 8.370 nan 0.000 0.464 23 S N 0.028 115.771 115.700 0.072 0.000 2.382 23 S HA -0.082 4.387 4.470 -0.002 0.000 0.228 23 S C 2.026 176.663 174.600 0.062 0.000 1.027 23 S CA 0.546 58.786 58.200 0.066 0.000 0.991 23 S CB -0.226 63.023 63.200 0.081 0.000 0.823 23 S HN 0.258 nan 8.310 nan 0.000 0.469 24 I N 1.575 122.192 120.570 0.079 0.000 2.133 24 I HA -0.146 4.022 4.170 -0.002 0.000 0.238 24 I C 2.567 178.712 176.117 0.047 0.000 1.074 24 I CA 1.074 62.411 61.300 0.062 0.000 1.342 24 I CB -0.418 37.644 38.000 0.103 0.000 1.053 24 I HN 0.164 nan 8.210 nan 0.000 0.404 25 E N 0.546 120.782 120.200 0.060 0.000 2.085 25 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 25 E C 2.230 178.850 176.600 0.033 0.000 0.994 25 E CA 1.624 58.052 56.400 0.047 0.000 0.801 25 E CB -0.681 29.049 29.700 0.050 0.000 0.743 25 E HN 0.431 nan 8.360 nan 0.000 0.453 26 T N 1.067 115.642 114.554 0.033 0.000 2.788 26 T HA -0.106 4.243 4.350 -0.002 0.000 0.268 26 T C 1.862 176.573 174.700 0.019 0.000 1.044 26 T CA 1.485 63.601 62.100 0.026 0.000 1.139 26 T CB -0.137 68.747 68.868 0.028 0.000 0.867 26 T HN 0.300 nan 8.240 nan 0.000 0.454 27 A N 0.726 123.557 122.820 0.018 0.000 1.872 27 A HA 0.004 4.323 4.320 -0.002 0.000 0.214 27 A C 2.555 180.139 177.584 -0.000 0.000 1.187 27 A CA 1.118 53.159 52.037 0.007 0.000 0.614 27 A CB -0.928 18.075 19.000 0.004 0.000 0.826 27 A HN 0.338 nan 8.150 nan 0.000 0.442 28 V N 0.615 120.529 119.914 0.001 0.000 2.287 28 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 28 V C 2.581 178.680 176.094 0.008 0.000 1.053 28 V CA 2.478 64.777 62.300 -0.001 0.000 1.027 28 V CB -0.677 31.149 31.823 0.005 0.000 0.646 28 V HN 0.716 nan 8.190 nan 0.000 0.447 29 K N 0.637 121.045 120.400 0.014 0.000 2.057 29 K HA -0.210 4.109 4.320 -0.002 0.000 0.207 29 K C 2.369 178.976 176.600 0.011 0.000 1.049 29 K CA 1.979 58.276 56.287 0.016 0.000 0.931 29 K CB -0.236 32.275 32.500 0.018 0.000 0.714 29 K HN 0.624 nan 8.250 nan 0.000 0.440 30 S N -0.041 115.663 115.700 0.007 0.000 2.406 30 S HA -0.132 4.337 4.470 -0.002 0.000 0.228 30 S C 1.935 176.533 174.600 -0.004 0.000 1.020 30 S CA 1.034 59.236 58.200 0.003 0.000 0.965 30 S CB -0.058 63.143 63.200 0.003 0.000 0.798 30 S HN 0.458 nan 8.310 nan 0.000 0.488 31 E N 0.926 121.122 120.200 -0.007 0.000 2.152 31 E HA 0.012 4.361 4.350 -0.002 0.000 0.192 31 E C 1.968 178.558 176.600 -0.016 0.000 0.983 31 E CA 0.716 57.106 56.400 -0.017 0.000 0.818 31 E CB -0.187 29.500 29.700 -0.023 0.000 0.758 31 E HN 0.562 nan 8.360 nan 0.000 0.467 32 L N 0.187 121.410 121.223 0.001 0.000 2.093 32 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 32 L C 2.388 179.265 176.870 0.011 0.000 1.085 32 L CA 0.566 55.416 54.840 0.018 0.000 0.755 32 L CB -0.153 41.928 42.059 0.036 0.000 0.904 32 L HN 0.115 nan 8.230 nan 0.000 0.435 33 V N 0.055 119.972 119.914 0.005 0.000 2.343 33 V HA -0.261 3.858 4.120 -0.002 0.000 0.247 33 V C 2.152 178.240 176.094 -0.010 0.000 1.051 33 V CA 1.736 64.038 62.300 0.003 0.000 1.036 33 V CB -0.654 31.171 31.823 0.002 0.000 0.654 33 V HN 0.514 nan 8.190 nan 0.000 0.451 34 N N 0.212 118.900 118.700 -0.020 0.000 2.188 34 N HA -0.106 4.633 4.740 -0.002 0.000 0.184 34 N C 1.783 177.260 175.510 -0.056 0.000 1.018 34 N CA 1.235 54.265 53.050 -0.033 0.000 0.858 34 N CB -0.477 37.989 38.487 -0.035 0.000 0.989 34 N HN 0.363 nan 8.380 nan 0.000 0.426 35 V N 1.757 121.628 119.914 -0.072 0.000 2.343 35 V HA -0.171 3.947 4.120 -0.002 0.000 0.247 35 V C 2.450 178.478 176.094 -0.110 0.000 1.051 35 V CA 1.644 63.859 62.300 -0.141 0.000 1.036 35 V CB -0.984 30.723 31.823 -0.193 0.000 0.654 35 V HN 0.277 nan 8.190 nan 0.000 0.451 36 A N -0.067 122.732 122.820 -0.036 0.000 1.948 36 A HA -0.285 4.034 4.320 -0.002 0.000 0.220 36 A C 2.233 179.810 177.584 -0.012 0.000 1.177 36 A CA 2.109 54.148 52.037 0.002 0.000 0.636 36 A CB -0.472 18.541 19.000 0.021 0.000 0.815 36 A HN 0.583 nan 8.150 nan 0.000 0.449 37 K N -0.397 119.988 120.400 -0.025 0.000 2.283 37 K HA -0.075 4.243 4.320 -0.002 0.000 0.202 37 K C 1.484 178.065 176.600 -0.032 0.000 1.048 37 K CA 1.316 57.590 56.287 -0.023 0.000 0.948 37 K CB -0.052 32.434 32.500 -0.023 0.000 0.742 37 K HN 0.494 nan 8.250 nan 0.000 0.458 38 K N 0.369 120.736 120.400 -0.056 0.000 2.361 38 K HA 0.098 4.417 4.320 -0.002 0.000 0.194 38 K C 0.067 176.635 176.600 -0.054 0.000 1.032 38 K CA 0.064 56.313 56.287 -0.064 0.000 1.048 38 K CB 0.747 33.188 32.500 -0.099 0.000 0.842 38 K HN -0.130 nan 8.250 nan 0.000 0.526 39 V N 2.582 122.472 119.914 -0.039 0.000 2.498 39 V HA 0.195 4.314 4.120 -0.002 0.000 0.279 39 V C -0.036 176.072 176.094 0.023 0.000 1.048 39 V CA -0.592 61.712 62.300 0.007 0.000 0.967 39 V CB 1.038 32.902 31.823 0.068 0.000 0.988 39 V HN 0.181 nan 8.190 nan 0.000 0.473 40 R N 5.180 125.698 120.500 0.029 0.000 2.451 40 R HA 0.473 4.812 4.340 -0.002 0.000 0.307 40 R C -1.417 174.902 176.300 0.031 0.000 0.965 40 R CA -0.762 55.352 56.100 0.024 0.000 0.865 40 R CB 1.159 31.466 30.300 0.013 0.000 1.174 40 R HN 0.543 nan 8.270 nan 0.000 0.455 41 I N 5.029 125.617 120.570 0.029 0.000 2.312 41 I HA 0.127 4.296 4.170 -0.002 0.000 0.291 41 I C 0.872 176.999 176.117 0.017 0.000 1.031 41 I CA 0.648 61.963 61.300 0.026 0.000 1.293 41 I CB 0.346 38.359 38.000 0.023 0.000 1.403 41 I HN 0.934 nan 8.210 nan 0.000 0.484 42 D N 5.922 126.331 120.400 0.015 0.000 3.639 42 D HA -0.233 4.406 4.640 -0.002 0.000 0.162 42 D C 1.144 177.450 176.300 0.009 0.000 1.054 42 D CA 2.000 56.006 54.000 0.010 0.000 1.085 42 D CB -0.963 39.842 40.800 0.008 0.000 0.547 42 D HN 0.706 nan 8.370 nan 0.000 0.595 43 G N -0.169 108.635 108.800 0.007 0.000 3.502 43 G HA2 0.475 4.434 3.960 -0.002 0.000 0.267 43 G HA3 0.475 4.434 3.960 -0.002 0.000 0.267 43 G C 0.641 175.544 174.900 0.006 0.000 1.090 43 G CA 0.018 45.122 45.100 0.006 0.000 0.795 43 G HN 0.405 nan 8.290 nan 0.000 0.535 44 L N -0.009 121.218 121.223 0.007 0.000 2.466 44 L HA 0.407 4.746 4.340 -0.002 0.000 0.257 44 L C 1.106 177.980 176.870 0.007 0.000 1.189 44 L CA -1.111 53.733 54.840 0.007 0.000 0.813 44 L CB 0.490 42.554 42.059 0.008 0.000 1.118 44 L HN 0.014 nan 8.230 nan 0.000 0.471 45 R N 1.842 122.346 120.500 0.006 0.000 2.538 45 R HA -0.034 4.304 4.340 -0.002 0.000 0.282 45 R C -0.214 176.090 176.300 0.006 0.000 1.009 45 R CA 0.209 56.312 56.100 0.005 0.000 1.063 45 R CB 0.161 30.463 30.300 0.004 0.000 0.945 45 R HN 0.419 nan 8.270 nan 0.000 0.414 46 K N 2.796 123.198 120.400 0.004 0.000 2.489 46 K HA 0.136 4.455 4.320 -0.002 0.000 0.278 46 K C 0.557 177.159 176.600 0.003 0.000 1.000 46 K CA 1.156 57.445 56.287 0.003 0.000 1.012 46 K CB 0.225 32.723 32.500 -0.002 0.000 0.903 46 K HN 0.797 nan 8.250 nan 0.000 0.485 47 G N 3.123 111.926 108.800 0.006 0.000 2.176 47 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.253 47 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.253 47 G C 0.053 174.960 174.900 0.012 0.000 0.979 47 G CA 0.563 45.667 45.100 0.007 0.000 0.641 47 G HN 0.632 nan 8.290 nan 0.000 0.530 48 K N 0.666 121.074 120.400 0.014 0.000 2.265 48 K HA 0.563 4.881 4.320 -0.002 0.000 0.242 48 K C -0.618 175.994 176.600 0.020 0.000 1.137 48 K CA -0.317 55.979 56.287 0.014 0.000 1.082 48 K CB 0.352 32.859 32.500 0.011 0.000 1.731 48 K HN 0.146 nan 8.250 nan 0.000 0.392 49 V N 3.917 123.846 119.914 0.026 0.000 2.777 49 V HA 0.281 4.400 4.120 -0.002 0.000 0.306 49 V C -2.368 173.744 176.094 0.029 0.000 1.112 49 V CA -1.910 60.409 62.300 0.032 0.000 0.917 49 V CB 1.670 33.525 31.823 0.054 0.000 1.018 49 V HN 0.646 nan 8.190 nan 0.000 0.426 50 P HA 0.203 nan 4.420 nan 0.000 0.264 50 P C 1.033 178.347 177.300 0.023 0.000 1.183 50 P CA 0.167 63.277 63.100 0.017 0.000 0.763 50 P CB 0.460 32.166 31.700 0.010 0.000 0.807 51 M N 2.156 121.770 119.600 0.022 0.000 2.108 51 M HA -0.234 4.245 4.480 -0.002 0.000 0.261 51 M C 1.643 177.957 176.300 0.023 0.000 1.066 51 M CA 2.383 57.700 55.300 0.027 0.000 1.107 51 M CB -0.884 31.729 32.600 0.022 0.000 1.356 51 M HN 0.452 nan 8.290 nan 0.000 0.406 52 N N 0.765 119.472 118.700 0.012 0.000 2.364 52 N HA -0.143 4.596 4.740 -0.002 0.000 0.183 52 N C 1.286 176.790 175.510 -0.009 0.000 1.022 52 N CA 1.262 54.314 53.050 0.002 0.000 0.883 52 N CB -0.441 38.046 38.487 -0.001 0.000 0.965 52 N HN 0.272 nan 8.380 nan 0.000 0.438 53 I N 0.155 120.721 120.570 -0.007 0.000 2.400 53 I HA -0.028 4.141 4.170 -0.002 0.000 0.248 53 I C 1.927 178.016 176.117 -0.047 0.000 1.109 53 I CA 0.491 61.772 61.300 -0.031 0.000 1.425 53 I CB -0.733 37.256 38.000 -0.018 0.000 1.094 53 I HN 0.076 nan 8.210 nan 0.000 0.425 54 V N 1.534 121.463 119.914 0.025 0.000 2.407 54 V HA -0.232 3.886 4.120 -0.002 0.000 0.248 54 V C 2.830 178.968 176.094 0.072 0.000 1.055 54 V CA 1.725 64.096 62.300 0.119 0.000 1.049 54 V CB -1.104 30.821 31.823 0.171 0.000 0.662 54 V HN 0.420 nan 8.190 nan 0.000 0.455 55 A N -0.726 122.114 122.820 0.032 0.000 1.877 55 A HA -0.301 4.018 4.320 -0.002 0.000 0.216 55 A C 2.275 179.842 177.584 -0.028 0.000 1.186 55 A CA 2.076 54.124 52.037 0.019 0.000 0.620 55 A CB -0.552 18.456 19.000 0.014 0.000 0.822 55 A HN 0.585 nan 8.150 nan 0.000 0.443 56 Q N -0.484 119.278 119.800 -0.064 0.000 2.084 56 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 56 Q C 2.282 178.183 176.000 -0.165 0.000 0.978 56 Q CA 1.746 57.494 55.803 -0.092 0.000 0.844 56 Q CB -0.077 28.609 28.738 -0.086 0.000 0.898 56 Q HN 0.699 nan 8.270 nan 0.000 0.426 57 R N -1.240 119.069 120.500 -0.318 0.000 2.075 57 R HA -0.075 4.264 4.340 -0.002 0.000 0.226 57 R C 1.249 177.205 176.300 -0.574 0.000 1.114 57 R CA 1.283 57.033 56.100 -0.583 0.000 0.972 57 R CB 0.130 29.793 30.300 -1.062 0.000 0.869 57 R HN 0.342 nan 8.270 nan 0.000 0.437 58 Y N -1.105 119.188 120.300 -0.012 0.000 2.445 58 Y HA 0.348 4.898 4.550 0.001 0.000 0.247 58 Y C 2.056 177.944 175.900 -0.019 0.000 1.129 58 Y CA -0.288 57.802 58.100 -0.017 0.000 1.251 58 Y CB -0.306 38.144 38.460 -0.017 0.000 1.176 58 Y HN 0.050 nan 8.280 nan 0.000 0.522 59 G N 0.957 109.802 108.800 0.075 0.000 2.514 59 G HA2 -0.324 3.634 3.960 -0.002 0.000 0.217 59 G HA3 -0.324 3.634 3.960 -0.002 0.000 0.217 59 G C 1.936 176.852 174.900 0.027 0.000 1.198 59 G CA 1.518 46.645 45.100 0.046 0.000 0.780 59 G HN 0.433 nan 8.290 nan 0.000 0.565 60 A N 0.543 123.371 122.820 0.014 0.000 1.877 60 A HA -0.002 4.316 4.320 -0.002 0.000 0.216 60 A C 2.725 180.303 177.584 -0.010 0.000 1.186 60 A CA 2.407 54.444 52.037 -0.001 0.000 0.620 60 A CB -0.700 18.298 19.000 -0.004 0.000 0.822 60 A HN 0.348 nan 8.150 nan 0.000 0.443 61 S N -0.498 115.211 115.700 0.014 0.000 2.399 61 S HA -0.109 4.360 4.470 -0.002 0.000 0.231 61 S C 1.812 176.405 174.600 -0.011 0.000 1.022 61 S CA 1.353 59.558 58.200 0.008 0.000 0.983 61 S CB -0.377 62.854 63.200 0.052 0.000 0.803 61 S HN 0.325 nan 8.310 nan 0.000 0.480 62 V N 1.638 121.557 119.914 0.009 0.000 2.453 62 V HA -0.088 4.031 4.120 -0.002 0.000 0.247 62 V C 2.490 178.552 176.094 -0.052 0.000 1.048 62 V CA 1.573 63.864 62.300 -0.015 0.000 1.049 62 V CB -0.536 31.294 31.823 0.011 0.000 0.672 62 V HN 0.369 nan 8.190 nan 0.000 0.457 63 R N -0.155 120.310 120.500 -0.058 0.000 2.081 63 R HA -0.193 4.146 4.340 -0.002 0.000 0.235 63 R C 2.357 178.545 176.300 -0.188 0.000 1.131 63 R CA 1.713 57.746 56.100 -0.112 0.000 0.960 63 R CB -0.163 30.082 30.300 -0.092 0.000 0.856 63 R HN 0.596 nan 8.270 nan 0.000 0.436 64 Q N -0.066 119.640 119.800 -0.157 0.000 2.084 64 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 64 Q C 1.663 177.560 176.000 -0.172 0.000 0.978 64 Q CA 1.684 57.376 55.803 -0.185 0.000 0.844 64 Q CB -0.144 28.518 28.738 -0.126 0.000 0.898 64 Q HN 0.380 nan 8.270 nan 0.000 0.426 65 D N 0.134 120.460 120.400 -0.123 0.000 2.097 65 D HA -0.134 4.505 4.640 -0.002 0.000 0.195 65 D C 1.800 178.030 176.300 -0.117 0.000 0.989 65 D CA 0.929 54.865 54.000 -0.106 0.000 0.827 65 D CB 0.059 40.814 40.800 -0.075 0.000 0.966 65 D HN 0.003 nan 8.370 nan 0.000 0.456 66 V N 0.466 120.309 119.914 -0.119 0.000 2.343 66 V HA -0.203 3.916 4.120 -0.002 0.000 0.247 66 V C 2.684 178.689 176.094 -0.149 0.000 1.051 66 V CA 1.286 63.520 62.300 -0.109 0.000 1.036 66 V CB -0.504 31.265 31.823 -0.090 0.000 0.654 66 V HN 0.298 nan 8.190 nan 0.000 0.451 67 L N 0.311 121.389 121.223 -0.242 0.000 2.083 67 L HA -0.071 4.268 4.340 -0.002 0.000 0.209 67 L C 2.608 179.310 176.870 -0.280 0.000 1.083 67 L CA 1.710 56.348 54.840 -0.337 0.000 0.752 67 L CB -1.043 40.663 42.059 -0.588 0.000 0.899 67 L HN 0.464 nan 8.230 nan 0.000 0.433 68 G N -0.455 108.201 108.800 -0.240 0.000 2.402 68 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.216 68 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.216 68 G C 1.176 175.982 174.900 -0.158 0.000 1.162 68 G CA 0.967 45.937 45.100 -0.216 0.000 0.777 68 G HN 0.393 nan 8.290 nan 0.000 0.539 69 D N 0.304 120.635 120.400 -0.114 0.000 2.104 69 D HA -0.088 4.550 4.640 -0.002 0.000 0.194 69 D C 2.506 178.793 176.300 -0.021 0.000 0.994 69 D CA 0.799 54.762 54.000 -0.061 0.000 0.830 69 D CB -0.244 40.526 40.800 -0.050 0.000 0.959 69 D HN 0.298 nan 8.370 nan 0.000 0.452 70 L N -0.391 120.817 121.223 -0.026 0.000 2.093 70 L HA -0.116 4.222 4.340 -0.002 0.000 0.208 70 L C 2.674 179.596 176.870 0.086 0.000 1.085 70 L CA 0.707 55.571 54.840 0.039 0.000 0.755 70 L CB -0.373 41.709 42.059 0.040 0.000 0.904 70 L HN 0.216 nan 8.230 nan 0.000 0.435 71 M N -0.465 119.111 119.600 -0.040 0.000 2.080 71 M HA -0.198 4.281 4.480 -0.002 0.000 0.260 71 M C 2.559 179.028 176.300 0.282 0.000 1.068 71 M CA 2.338 57.556 55.300 -0.135 0.000 1.109 71 M CB -0.306 32.046 32.600 -0.413 0.000 1.342 71 M HN 0.383 nan 8.290 nan 0.000 0.405 72 S N -0.326 115.484 115.700 0.184 0.000 2.406 72 S HA -0.079 4.389 4.470 -0.002 0.000 0.224 72 S C 1.857 176.646 174.600 0.313 0.000 1.030 72 S CA 0.645 59.046 58.200 0.335 0.000 0.958 72 S CB -0.529 62.735 63.200 0.106 0.000 0.811 72 S HN 0.435 nan 8.310 nan 0.000 0.489 73 R N 1.892 122.503 120.500 0.185 0.000 2.091 73 R HA -0.081 4.258 4.340 -0.002 0.000 0.238 73 R C 1.732 178.133 176.300 0.168 0.000 1.136 73 R CA 1.938 58.123 56.100 0.140 0.000 0.959 73 R CB -0.498 29.855 30.300 0.089 0.000 0.856 73 R HN 0.512 nan 8.270 nan 0.000 0.437 74 N N -0.615 118.228 118.700 0.239 0.000 2.270 74 N HA -0.101 4.637 4.740 -0.002 0.000 0.181 74 N C 1.336 177.003 175.510 0.263 0.000 1.016 74 N CA 1.105 54.300 53.050 0.243 0.000 0.870 74 N CB -0.154 38.522 38.487 0.314 0.000 0.979 74 N HN 0.203 nan 8.380 nan 0.000 0.431 75 F N 1.236 121.337 119.950 0.252 0.000 2.113 75 F HA -0.036 4.489 4.527 -0.003 0.000 0.297 75 F C 1.777 177.634 175.800 0.094 0.000 1.103 75 F CA 1.162 59.272 58.000 0.184 0.000 1.248 75 F CB -0.050 39.099 39.000 0.247 0.000 0.999 75 F HN -0.042 nan 8.300 nan 0.000 0.475 76 I N 0.480 121.011 120.570 -0.065 0.000 2.226 76 I HA -0.293 3.875 4.170 -0.002 0.000 0.245 76 I C 1.904 177.912 176.117 -0.182 0.000 1.100 76 I CA 1.408 62.586 61.300 -0.203 0.000 1.374 76 I CB -0.583 37.418 38.000 0.001 0.000 1.057 76 I HN 0.163 nan 8.210 nan 0.000 0.413 77 D N 1.070 121.427 120.400 -0.072 0.000 2.144 77 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 77 D C 2.257 178.502 176.300 -0.091 0.000 0.984 77 D CA 1.501 55.468 54.000 -0.054 0.000 0.834 77 D CB -0.101 40.699 40.800 0.001 0.000 0.955 77 D HN 0.351 nan 8.370 nan 0.000 0.465 78 A N 1.625 124.378 122.820 -0.112 0.000 1.858 78 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 78 A C 2.363 179.840 177.584 -0.179 0.000 1.190 78 A CA 1.570 53.539 52.037 -0.115 0.000 0.617 78 A CB -0.918 18.040 19.000 -0.071 0.000 0.827 78 A HN 0.403 nan 8.150 nan 0.000 0.443 79 I N -2.741 117.616 120.570 -0.356 0.000 2.493 79 I HA -0.122 4.047 4.170 -0.002 0.000 0.254 79 I C 2.082 178.079 176.117 -0.200 0.000 1.160 79 I CA 1.200 62.307 61.300 -0.322 0.000 1.445 79 I CB -0.345 37.313 38.000 -0.570 0.000 1.086 79 I HN 0.250 nan 8.210 nan 0.000 0.433 80 I N 1.665 122.128 120.570 -0.177 0.000 2.193 80 I HA -0.240 3.929 4.170 -0.002 0.000 0.240 80 I C 2.697 178.768 176.117 -0.077 0.000 1.084 80 I CA 1.620 62.855 61.300 -0.109 0.000 1.365 80 I CB -0.338 37.611 38.000 -0.086 0.000 1.064 80 I HN 0.249 nan 8.210 nan 0.000 0.410 81 K N 1.540 121.897 120.400 -0.071 0.000 2.009 81 K HA -0.208 4.110 4.320 -0.002 0.000 0.210 81 K C 1.775 178.349 176.600 -0.043 0.000 1.049 81 K CA 1.721 57.979 56.287 -0.047 0.000 0.929 81 K CB -0.219 32.257 32.500 -0.039 0.000 0.714 81 K HN 0.151 nan 8.250 nan 0.000 0.440 82 E N 1.130 121.300 120.200 -0.050 0.000 2.511 82 E HA -0.034 4.314 4.350 -0.002 0.000 0.196 82 E C -0.391 176.187 176.600 -0.038 0.000 1.066 82 E CA 0.270 56.649 56.400 -0.035 0.000 0.871 82 E CB 0.037 29.723 29.700 -0.023 0.000 0.863 82 E HN 0.344 nan 8.360 nan 0.000 0.520 83 K N 0.560 120.928 120.400 -0.052 0.000 3.148 83 K HA -0.190 4.128 4.320 -0.002 0.000 0.267 83 K C -0.333 176.233 176.600 -0.056 0.000 0.996 83 K CA 0.486 56.741 56.287 -0.053 0.000 0.737 83 K CB -1.685 30.791 32.500 -0.040 0.000 1.308 83 K HN 0.223 nan 8.250 nan 0.000 0.470 84 I N 1.340 121.872 120.570 -0.063 0.000 2.404 84 I HA 0.197 4.366 4.170 -0.002 0.000 0.293 84 I C 0.001 176.056 176.117 -0.102 0.000 0.992 84 I CA -0.891 60.388 61.300 -0.035 0.000 1.149 84 I CB 1.580 39.627 38.000 0.078 0.000 1.315 84 I HN 0.062 nan 8.210 nan 0.000 0.446 85 N N 7.360 125.986 118.700 -0.123 0.000 2.479 85 N HA 0.401 5.140 4.740 -0.002 0.000 0.261 85 N C -2.693 172.783 175.510 -0.057 0.000 0.979 85 N CA -1.536 51.438 53.050 -0.127 0.000 0.930 85 N CB 1.595 39.997 38.487 -0.142 0.000 1.172 85 N HN 0.189 nan 8.380 nan 0.000 0.499 86 P HA 0.165 nan 4.420 nan 0.000 0.275 86 P C -0.742 176.719 177.300 0.268 0.000 1.228 86 P CA -0.372 62.686 63.100 -0.071 0.000 0.786 86 P CB 0.690 32.131 31.700 -0.431 0.000 0.927 87 A N 2.677 125.702 122.820 0.342 0.000 2.260 87 A HA 0.651 4.970 4.320 -0.002 0.000 0.308 87 A C 0.869 178.544 177.584 0.153 0.000 1.254 87 A CA 0.375 52.576 52.037 0.272 0.000 0.874 87 A CB -0.731 18.441 19.000 0.286 0.000 1.153 87 A HN 0.796 nan 8.150 nan 0.000 0.527 88 G N 1.321 110.169 108.800 0.079 0.000 2.569 88 G HA2 0.267 4.225 3.960 -0.002 0.000 0.259 88 G HA3 0.267 4.225 3.960 -0.002 0.000 0.259 88 G C 0.459 175.407 174.900 0.081 0.000 1.263 88 G CA 0.043 45.182 45.100 0.065 0.000 0.928 88 G HN 2.337 nan 8.290 nan 0.000 0.572 89 A N 1.193 124.062 122.820 0.081 0.000 2.269 89 A HA 0.726 5.045 4.320 -0.002 0.000 0.302 89 A C -1.378 176.273 177.584 0.111 0.000 1.266 89 A CA -0.458 51.635 52.037 0.092 0.000 0.894 89 A CB 0.192 19.239 19.000 0.078 0.000 1.147 89 A HN 0.654 nan 8.150 nan 0.000 0.537 90 P HA 0.317 nan 4.420 nan 0.000 0.272 90 P C -0.237 177.103 177.300 0.066 0.000 1.230 90 P CA 0.043 63.192 63.100 0.083 0.000 0.788 90 P CB 0.645 32.278 31.700 -0.111 0.000 0.949 91 T N 1.793 116.369 114.554 0.037 0.000 2.749 91 T HA 0.327 4.675 4.350 -0.002 0.000 0.287 91 T C -0.585 174.113 174.700 -0.003 0.000 0.970 91 T CA -0.067 62.072 62.100 0.065 0.000 0.980 91 T CB -0.127 68.774 68.868 0.055 0.000 0.924 91 T HN 0.115 nan 8.240 nan 0.000 0.456 92 Y N 1.950 122.235 120.300 -0.024 0.000 2.316 92 Y HA 0.440 4.989 4.550 -0.003 0.000 0.331 92 Y C 0.273 176.203 175.900 0.049 0.000 1.083 92 Y CA -0.789 57.316 58.100 0.009 0.000 1.206 92 Y CB 0.994 39.455 38.460 0.001 0.000 1.195 92 Y HN 0.283 nan 8.280 nan 0.000 0.497 93 V N 6.272 126.302 119.914 0.193 0.000 2.327 93 V HA 0.271 4.390 4.120 -0.002 0.000 0.272 93 V C -2.264 173.952 176.094 0.205 0.000 1.019 93 V CA -1.948 60.441 62.300 0.148 0.000 0.814 93 V CB 0.798 32.661 31.823 0.068 0.000 1.040 93 V HN 0.612 nan 8.190 nan 0.000 0.440 94 P HA 0.240 nan 4.420 nan 0.000 0.271 94 P C 0.369 177.807 177.300 0.230 0.000 1.218 94 P CA 0.435 63.736 63.100 0.335 0.000 0.780 94 P CB 1.691 33.603 31.700 0.354 0.000 0.901 95 G N 1.349 110.238 108.800 0.149 0.000 2.531 95 G HA2 0.194 4.152 3.960 -0.002 0.000 0.281 95 G HA3 0.194 4.152 3.960 -0.002 0.000 0.281 95 G C -0.688 174.370 174.900 0.262 0.000 1.382 95 G CA -0.506 44.636 45.100 0.069 0.000 1.045 95 G HN 0.618 nan 8.290 nan 0.000 0.533 96 E N -0.655 119.662 120.200 0.196 0.000 2.223 96 E HA 0.183 4.531 4.350 -0.002 0.000 0.282 96 E C -1.348 175.476 176.600 0.374 0.000 1.046 96 E CA -0.526 56.016 56.400 0.237 0.000 0.857 96 E CB 0.608 30.380 29.700 0.119 0.000 1.055 96 E HN 0.354 nan 8.360 nan 0.000 0.409 97 Y N 4.998 125.485 120.300 0.311 0.000 2.313 97 Y HA 0.270 4.819 4.550 -0.002 0.000 0.332 97 Y C -0.896 175.084 175.900 0.134 0.000 1.071 97 Y CA -0.349 57.913 58.100 0.270 0.000 1.169 97 Y CB 0.709 39.154 38.460 -0.025 0.000 1.192 97 Y HN 0.326 nan 8.280 nan 0.000 0.487 98 K N 7.440 127.373 120.400 -0.779 0.000 2.463 98 K HA 0.259 4.577 4.320 -0.002 0.000 0.255 98 K C -1.447 174.648 176.600 -0.842 0.000 0.942 98 K CA -1.270 54.653 56.287 -0.606 0.000 0.814 98 K CB 2.300 34.661 32.500 -0.231 0.000 1.122 98 K HN 0.632 nan 8.250 nan 0.000 0.425 99 L N 2.401 123.271 121.223 -0.588 0.000 2.615 99 L HA -0.005 4.334 4.340 -0.002 0.000 0.284 99 L C 0.884 177.671 176.870 -0.137 0.000 1.237 99 L CA 1.806 56.492 54.840 -0.256 0.000 0.905 99 L CB -0.358 41.670 42.059 -0.051 0.000 1.149 99 L HN 0.954 nan 8.230 nan 0.000 0.499 100 G N 3.462 112.246 108.800 -0.027 0.000 2.359 100 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.298 100 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.298 100 G C -0.031 174.861 174.900 -0.013 0.000 1.030 100 G CA 0.653 45.758 45.100 0.008 0.000 1.149 100 G HN 1.022 nan 8.290 nan 0.000 0.512 101 E N -0.469 119.728 120.200 -0.006 0.000 2.388 101 E HA 0.291 4.639 4.350 -0.002 0.000 0.280 101 E C -1.011 175.642 176.600 0.088 0.000 1.019 101 E CA -1.016 55.389 56.400 0.008 0.000 0.806 101 E CB 1.084 30.751 29.700 -0.054 0.000 1.246 101 E HN 0.073 nan 8.360 nan 0.000 0.443 102 D N 1.736 122.197 120.400 0.102 0.000 2.443 102 D HA 0.073 4.712 4.640 -0.002 0.000 0.239 102 D C -0.703 175.744 176.300 0.246 0.000 1.136 102 D CA 0.646 54.742 54.000 0.161 0.000 0.879 102 D CB 0.300 41.162 40.800 0.103 0.000 1.195 102 D HN 0.197 nan 8.370 nan 0.000 0.443 103 F N 1.400 121.453 119.950 0.172 0.000 2.426 103 F HA 0.269 4.794 4.527 -0.003 0.000 0.348 103 F C -0.334 175.615 175.800 0.249 0.000 1.124 103 F CA -0.421 57.719 58.000 0.234 0.000 1.008 103 F CB 1.279 40.475 39.000 0.326 0.000 1.139 103 F HN -0.029 nan 8.300 nan 0.000 0.452 104 T N 6.914 121.132 114.554 -0.561 0.000 2.823 104 T HA 0.560 4.909 4.350 -0.002 0.000 0.279 104 T C -1.425 172.908 174.700 -0.612 0.000 0.998 104 T CA -0.282 61.555 62.100 -0.439 0.000 0.994 104 T CB 1.125 69.862 68.868 -0.217 0.000 0.960 104 T HN 0.524 nan 8.240 nan 0.000 0.448 105 Y N -0.837 119.189 120.300 -0.455 0.000 2.625 105 Y HA 0.830 5.378 4.550 -0.003 0.000 0.338 105 Y C -0.857 174.982 175.900 -0.102 0.000 1.123 105 Y CA -1.338 56.609 58.100 -0.254 0.000 1.046 105 Y CB 0.891 39.303 38.460 -0.081 0.000 1.299 105 Y HN 0.484 nan 8.280 nan 0.000 0.464 106 S N 0.598 116.264 115.700 -0.057 0.000 2.568 106 S HA 0.827 5.296 4.470 -0.002 0.000 0.293 106 S C -1.509 173.027 174.600 -0.107 0.000 1.089 106 S CA -0.806 57.306 58.200 -0.147 0.000 0.945 106 S CB 2.041 65.180 63.200 -0.100 0.000 1.077 106 S HN 0.600 nan 8.310 nan 0.000 0.485 107 V N 2.199 121.995 119.914 -0.196 0.000 2.525 107 V HA 0.456 4.575 4.120 -0.002 0.000 0.299 107 V C -0.603 175.425 176.094 -0.111 0.000 1.034 107 V CA -0.692 61.403 62.300 -0.341 0.000 0.863 107 V CB 1.691 32.997 31.823 -0.862 0.000 0.999 107 V HN 0.855 nan 8.190 nan 0.000 0.423 108 E N 4.524 124.674 120.200 -0.083 0.000 2.202 108 E HA 0.864 5.213 4.350 -0.002 0.000 0.272 108 E C -1.213 175.426 176.600 0.066 0.000 0.951 108 E CA -0.474 55.858 56.400 -0.113 0.000 0.813 108 E CB 2.501 32.145 29.700 -0.095 0.000 1.151 108 E HN 0.610 nan 8.360 nan 0.000 0.398 109 F N -1.501 118.444 119.950 -0.009 0.000 2.842 109 F HA 0.410 4.936 4.527 -0.001 0.000 0.319 109 F C -1.281 174.544 175.800 0.041 0.000 1.159 109 F CA -1.282 56.735 58.000 0.028 0.000 0.902 109 F CB 0.815 39.856 39.000 0.068 0.000 1.311 109 F HN 0.095 nan 8.300 nan 0.000 0.453 110 E N 1.696 122.066 120.200 0.284 0.000 2.214 110 E HA 0.589 4.937 4.350 -0.002 0.000 0.274 110 E C -0.224 176.582 176.600 0.344 0.000 0.977 110 E CA -0.778 55.733 56.400 0.185 0.000 0.827 110 E CB 2.632 32.419 29.700 0.146 0.000 1.130 110 E HN 0.687 nan 8.360 nan 0.000 0.394 111 V N -0.220 119.822 119.914 0.213 0.000 3.463 111 V HA 0.666 4.784 4.120 -0.002 0.000 0.302 111 V C -0.360 175.823 176.094 0.148 0.000 1.097 111 V CA -0.557 61.831 62.300 0.148 0.000 1.003 111 V CB 0.419 32.260 31.823 0.029 0.000 1.229 111 V HN 0.763 nan 8.190 nan 0.000 0.444 112 Y N -2.652 117.696 120.300 0.080 0.000 2.670 112 Y HA 0.897 5.445 4.550 -0.003 0.000 0.334 112 Y C -3.098 172.825 175.900 0.038 0.000 1.185 112 Y CA -2.730 55.402 58.100 0.053 0.000 1.053 112 Y CB 0.204 38.693 38.460 0.049 0.000 1.298 112 Y HN 0.459 nan 8.280 nan 0.000 0.459 113 P HA 0.234 nan 4.420 nan 0.000 0.276 113 P C -0.784 176.663 177.300 0.244 0.000 1.235 113 P CA -0.190 63.012 63.100 0.171 0.000 0.772 113 P CB 0.886 32.661 31.700 0.126 0.000 0.871 114 E N 1.079 121.357 120.200 0.130 0.000 2.314 114 E HA 0.172 4.521 4.350 -0.002 0.000 0.262 114 E C -0.174 176.483 176.600 0.095 0.000 1.093 114 E CA -0.737 55.744 56.400 0.134 0.000 0.908 114 E CB 0.971 30.709 29.700 0.062 0.000 1.091 114 E HN 0.113 nan 8.360 nan 0.000 0.425 115 V N 2.502 122.465 119.914 0.081 0.000 2.485 115 V HA -0.053 4.065 4.120 -0.002 0.000 0.287 115 V C 0.438 176.555 176.094 0.038 0.000 1.022 115 V CA 0.772 63.103 62.300 0.052 0.000 1.067 115 V CB -0.141 31.706 31.823 0.041 0.000 0.967 115 V HN 0.476 nan 8.190 nan 0.000 0.479 116 E N 5.011 125.230 120.200 0.032 0.000 2.199 116 E HA 0.736 5.085 4.350 -0.002 0.000 0.269 116 E C -0.534 176.077 176.600 0.018 0.000 0.899 116 E CA -0.673 55.740 56.400 0.023 0.000 0.772 116 E CB 1.948 31.662 29.700 0.022 0.000 1.155 116 E HN 0.526 nan 8.360 nan 0.000 0.408 117 L N 0.000 121.231 121.223 0.014 0.000 2.949 117 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 117 L CA 0.000 54.847 54.840 0.011 0.000 0.813 117 L CB 0.000 42.065 42.059 0.010 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502