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 3bvo_1_A DATA FIRST_RESID 39 DATA SEQUENCE PRCWNCGGPW GPGREDRFFC PQCRALQAPD PTRDYFSLXD CNRSFRVDTA DATA SEQUENCE KLQHRYQQLQ RLVHPDFFSQ RSQTEKDFSE KHSTLVNDAY KTLLAPLSRG DATA SEQUENCE LYLLKLHGIE IPERTDYEXD RQFLIEIXEI NEKLAEAESE AAXKEIESIV DATA SEQUENCE KAKQKEFTDN VSSAFEQDDF EEAKEILTKX RYFSNIEEKI KLKKIPL 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 39 P HA 0.000 nan 4.420 nan 0.000 0.216 39 P C 0.000 177.026 177.300 -0.457 0.000 1.155 39 P CA 0.000 62.788 63.100 -0.520 0.000 0.800 39 P CB 0.000 31.363 31.700 -0.561 0.000 0.726 40 R N 0.255 120.445 120.500 -0.516 0.000 2.734 40 R HA 0.818 5.152 4.340 -0.010 0.000 0.271 40 R C -1.033 175.252 176.300 -0.025 0.000 1.021 40 R CA -0.921 55.096 56.100 -0.138 0.000 0.893 40 R CB 0.889 31.157 30.300 -0.054 0.000 1.244 40 R HN 0.480 nan 8.270 nan 0.000 0.464 41 C N 3.110 122.503 119.300 0.154 0.000 2.527 41 C HA 0.327 4.781 4.460 -0.010 0.000 0.396 41 C C 1.801 176.863 174.990 0.119 0.000 1.289 41 C CA -0.684 58.445 59.018 0.185 0.000 2.047 41 C CB -0.265 27.534 27.740 0.098 0.000 2.568 41 C HN 1.040 nan 8.230 nan 0.000 0.573 42 W N 5.330 126.719 121.300 0.147 0.000 2.595 42 W HA 0.008 4.671 4.660 0.005 0.000 0.257 42 W C 1.194 177.789 176.519 0.127 0.000 1.267 42 W CA 0.813 58.241 57.345 0.138 0.000 1.300 42 W CB -0.792 28.800 29.460 0.221 0.000 1.120 42 W HN 0.751 nan 8.180 nan 0.000 0.618 43 N N 0.568 118.929 118.700 -0.565 0.000 2.420 43 N HA -0.017 4.716 4.740 -0.010 0.000 0.185 43 N C 1.719 177.106 175.510 -0.206 0.000 1.033 43 N CA 2.113 54.838 53.050 -0.542 0.000 0.879 43 N CB -0.660 37.295 38.487 -0.886 0.000 1.071 43 N HN 0.005 nan 8.380 nan 0.000 0.437 44 C N -1.319 117.885 119.300 -0.159 0.000 2.538 44 C HA 0.458 4.912 4.460 -0.010 0.000 0.281 44 C C 1.700 176.680 174.990 -0.017 0.000 1.320 44 C CA 0.568 59.547 59.018 -0.065 0.000 1.714 44 C CB -0.649 27.066 27.740 -0.043 0.000 2.095 44 C HN 0.648 nan 8.230 nan 0.000 0.497 45 G N 0.022 108.825 108.800 0.005 0.000 2.159 45 G HA2 -0.035 3.919 3.960 -0.010 0.000 0.227 45 G HA3 -0.035 3.919 3.960 -0.010 0.000 0.227 45 G C 0.335 175.260 174.900 0.041 0.000 0.986 45 G CA 0.057 45.173 45.100 0.028 0.000 0.651 45 G HN 0.892 nan 8.290 nan 0.000 0.523 46 G N 0.705 109.534 108.800 0.049 0.000 2.340 46 G HA2 0.474 4.428 3.960 -0.010 0.000 0.245 46 G HA3 0.474 4.428 3.960 -0.010 0.000 0.245 46 G C -1.851 173.130 174.900 0.135 0.000 1.294 46 G CA -0.238 44.905 45.100 0.071 0.000 0.896 46 G HN 0.261 nan 8.290 nan 0.000 0.522 47 P HA 0.047 nan 4.420 nan 0.000 0.271 47 P C -0.550 176.905 177.300 0.259 0.000 1.216 47 P CA -0.399 62.792 63.100 0.152 0.000 0.771 47 P CB 0.578 32.333 31.700 0.091 0.000 0.864 48 W N 3.180 124.474 121.300 -0.009 0.000 2.446 48 W HA 0.298 4.950 4.660 -0.014 0.000 0.316 48 W C 1.163 177.673 176.519 -0.015 0.000 1.376 48 W CA 0.366 57.702 57.345 -0.015 0.000 1.300 48 W CB -0.372 29.075 29.460 -0.020 0.000 1.351 48 W HN 0.385 nan 8.180 nan 0.000 0.530 49 G N 6.219 115.087 108.800 0.114 0.000 2.340 49 G HA2 0.173 4.126 3.960 -0.010 0.000 0.245 49 G HA3 0.173 4.126 3.960 -0.010 0.000 0.245 49 G C -1.852 173.086 174.900 0.063 0.000 1.294 49 G CA -0.961 44.175 45.100 0.060 0.000 0.896 49 G HN 0.337 nan 8.290 nan 0.000 0.522 50 P HA 0.170 nan 4.420 nan 0.000 0.238 50 P C 0.591 177.905 177.300 0.022 0.000 1.729 50 P CA 0.243 63.371 63.100 0.048 0.000 1.055 50 P CB 0.325 32.050 31.700 0.040 0.000 1.980 51 G N 1.140 109.944 108.800 0.008 0.000 3.195 51 G HA2 0.376 4.330 3.960 -0.010 0.000 0.217 51 G HA3 0.376 4.330 3.960 -0.010 0.000 0.217 51 G C -0.476 174.408 174.900 -0.026 0.000 1.166 51 G CA -0.543 44.551 45.100 -0.010 0.000 0.812 51 G HN 0.052 nan 8.290 nan 0.000 0.617 52 R N 0.019 120.495 120.500 -0.039 0.000 2.637 52 R HA 0.295 4.629 4.340 -0.010 0.000 0.269 52 R C 1.137 177.382 176.300 -0.092 0.000 1.089 52 R CA -0.306 55.766 56.100 -0.048 0.000 1.177 52 R CB 1.250 31.529 30.300 -0.034 0.000 1.091 52 R HN 0.695 nan 8.270 nan 0.000 0.540 53 E N 0.623 120.768 120.200 -0.092 0.000 2.028 53 E HA -0.107 4.236 4.350 -0.010 0.000 0.190 53 E C -0.379 176.059 176.600 -0.270 0.000 0.984 53 E CA 1.084 57.402 56.400 -0.137 0.000 0.800 53 E CB -0.001 29.649 29.700 -0.082 0.000 0.758 53 E HN 0.402 nan 8.360 nan 0.000 0.448 54 D N 1.159 121.387 120.400 -0.287 0.000 2.483 54 D HA -0.037 4.597 4.640 -0.010 0.000 0.261 54 D C -0.507 175.416 176.300 -0.628 0.000 1.318 54 D CA 0.439 54.117 54.000 -0.538 0.000 1.201 54 D CB -0.150 40.493 40.800 -0.262 0.000 1.127 54 D HN 0.087 nan 8.370 nan 0.000 0.519 55 R N 1.962 122.005 120.500 -0.761 0.000 4.306 55 R HA 0.167 4.501 4.340 -0.010 0.000 0.266 55 R C 0.677 176.592 176.300 -0.641 0.000 1.624 55 R CA -0.297 55.375 56.100 -0.713 0.000 1.487 55 R CB 0.002 29.687 30.300 -1.025 0.000 1.441 55 R HN 0.213 nan 8.270 nan 0.000 0.750 56 F N 0.010 119.758 119.950 -0.336 0.000 2.149 56 F HA 0.112 4.631 4.527 -0.014 0.000 0.294 56 F C 0.638 176.011 175.800 -0.712 0.000 1.095 56 F CA 0.619 58.275 58.000 -0.572 0.000 1.276 56 F CB 0.040 38.626 39.000 -0.691 0.000 1.023 56 F HN -0.000 nan 8.300 nan 0.000 0.480 57 F N -1.508 118.483 119.950 0.069 0.000 2.508 57 F HA 0.365 4.888 4.527 -0.007 0.000 0.325 57 F C 0.051 175.832 175.800 -0.032 0.000 1.090 57 F CA -1.932 56.096 58.000 0.047 0.000 0.945 57 F CB 0.815 39.851 39.000 0.061 0.000 1.156 57 F HN -0.338 nan 8.300 nan 0.000 0.463 58 C N 6.547 125.960 119.300 0.187 0.000 2.627 58 C HA 0.216 4.670 4.460 -0.010 0.000 0.404 58 C C -0.727 174.297 174.990 0.057 0.000 1.340 58 C CA -1.375 57.683 59.018 0.067 0.000 1.758 58 C CB -0.134 27.632 27.740 0.043 0.000 2.501 58 C HN 0.646 nan 8.230 nan 0.000 0.588 59 P HA -0.120 nan 4.420 nan 0.000 0.225 59 P C 0.939 178.241 177.300 0.003 0.000 1.148 59 P CA 1.509 64.614 63.100 0.009 0.000 0.779 59 P CB 0.100 31.794 31.700 -0.009 0.000 0.780 60 Q N -1.124 118.678 119.800 0.002 0.000 2.349 60 Q HA 0.034 4.367 4.340 -0.010 0.000 0.209 60 Q C 1.901 177.893 176.000 -0.015 0.000 0.920 60 Q CA 1.417 57.217 55.803 -0.006 0.000 0.901 60 Q CB 0.105 28.841 28.738 -0.004 0.000 1.021 60 Q HN 0.408 nan 8.270 nan 0.000 0.519 61 C N -2.827 116.463 119.300 -0.017 0.000 3.911 61 C HA 0.507 4.960 4.460 -0.010 0.000 0.318 61 C C 0.970 175.958 174.990 -0.003 0.000 1.643 61 C CA -0.442 58.558 59.018 -0.031 0.000 1.845 61 C CB 0.328 28.020 27.740 -0.079 0.000 2.981 61 C HN 0.577 nan 8.230 nan 0.000 0.656 62 R N -0.232 120.289 120.500 0.035 0.000 3.922 62 R HA -0.173 4.161 4.340 -0.010 0.000 0.447 62 R C 0.435 176.865 176.300 0.217 0.000 1.035 62 R CA 0.757 56.900 56.100 0.072 0.000 1.289 62 R CB -1.709 28.584 30.300 -0.012 0.000 1.906 62 R HN 0.918 nan 8.270 nan 0.000 0.540 63 A N 1.039 123.969 122.820 0.184 0.000 2.462 63 A HA 0.362 4.676 4.320 -0.010 0.000 0.243 63 A C 0.198 178.067 177.584 0.474 0.000 1.076 63 A CA -0.154 52.052 52.037 0.281 0.000 0.773 63 A CB 0.429 19.397 19.000 -0.053 0.000 1.010 63 A HN 0.265 nan 8.150 nan 0.000 0.493 64 L N 2.109 123.685 121.223 0.588 0.000 2.360 64 L HA 0.220 4.553 4.340 -0.010 0.000 0.276 64 L C 0.235 177.370 176.870 0.442 0.000 1.121 64 L CA 0.128 55.164 54.840 0.327 0.000 0.845 64 L CB 0.592 42.758 42.059 0.179 0.000 1.143 64 L HN 0.705 nan 8.230 nan 0.000 0.452 65 Q N 3.726 123.646 119.800 0.200 0.000 2.256 65 Q HA 0.467 4.801 4.340 -0.010 0.000 0.232 65 Q C -0.155 175.762 176.000 -0.139 0.000 0.965 65 Q CA -0.328 55.608 55.803 0.221 0.000 0.908 65 Q CB 1.223 30.097 28.738 0.227 0.000 1.209 65 Q HN 0.820 nan 8.270 nan 0.000 0.489 66 A N 2.646 125.112 122.820 -0.589 0.000 2.511 66 A HA 0.345 4.659 4.320 -0.010 0.000 0.242 66 A C -2.011 175.415 177.584 -0.264 0.000 1.069 66 A CA -0.775 50.690 52.037 -0.952 0.000 0.763 66 A CB -0.687 17.849 19.000 -0.773 0.000 1.001 66 A HN 0.366 nan 8.150 nan 0.000 0.498 67 P HA 0.155 nan 4.420 nan 0.000 0.275 67 P C -0.696 176.577 177.300 -0.044 0.000 1.228 67 P CA -0.285 62.633 63.100 -0.303 0.000 0.786 67 P CB 0.533 31.868 31.700 -0.608 0.000 0.927 68 D N 3.577 124.024 120.400 0.079 0.000 2.346 68 D HA 0.044 4.678 4.640 -0.010 0.000 0.260 68 D C -1.160 175.160 176.300 0.035 0.000 1.252 68 D CA -1.991 52.075 54.000 0.108 0.000 0.895 68 D CB 0.380 41.279 40.800 0.165 0.000 1.097 68 D HN 0.185 nan 8.370 nan 0.000 0.489 69 P HA -0.134 nan 4.420 nan 0.000 0.220 69 P C 1.070 178.368 177.300 -0.004 0.000 1.148 69 P CA 1.080 64.175 63.100 -0.008 0.000 0.803 69 P CB -0.085 31.601 31.700 -0.024 0.000 0.782 70 T N -3.520 111.038 114.554 0.006 0.000 3.055 70 T HA -0.020 4.324 4.350 -0.010 0.000 0.265 70 T C 1.157 175.865 174.700 0.012 0.000 1.111 70 T CA -0.153 61.948 62.100 0.002 0.000 1.118 70 T CB -0.477 68.395 68.868 0.006 0.000 0.909 70 T HN 0.005 nan 8.240 nan 0.000 0.501 71 R N 2.849 123.369 120.500 0.032 0.000 2.404 71 R HA 0.175 4.509 4.340 -0.010 0.000 0.315 71 R C -0.254 176.083 176.300 0.062 0.000 1.032 71 R CA -0.289 55.842 56.100 0.052 0.000 0.992 71 R CB 0.123 30.460 30.300 0.062 0.000 0.959 71 R HN 0.545 nan 8.270 nan 0.000 0.428 72 D N 2.893 123.345 120.400 0.086 0.000 2.377 72 D HA -0.096 4.537 4.640 -0.010 0.000 0.245 72 D C 0.429 176.866 176.300 0.229 0.000 1.196 72 D CA -0.115 53.964 54.000 0.131 0.000 0.962 72 D CB 0.389 41.297 40.800 0.180 0.000 1.127 72 D HN 0.409 nan 8.370 nan 0.000 0.471 73 Y N -0.542 119.874 120.300 0.193 0.000 2.242 73 Y HA -0.034 4.505 4.550 -0.018 0.000 0.291 73 Y C 2.036 177.899 175.900 -0.061 0.000 1.137 73 Y CA 0.353 58.410 58.100 -0.072 0.000 1.181 73 Y CB -0.870 37.303 38.460 -0.479 0.000 0.989 73 Y HN 0.372 nan 8.280 nan 0.000 0.527 74 F N -0.809 119.329 119.950 0.313 0.000 2.171 74 F HA -0.212 4.311 4.527 -0.007 0.000 0.300 74 F C 2.779 178.668 175.800 0.148 0.000 1.090 74 F CA 1.617 59.734 58.000 0.195 0.000 1.293 74 F CB -0.910 38.185 39.000 0.158 0.000 1.013 74 F HN -0.021 nan 8.300 nan 0.000 0.486 75 S N 0.010 115.897 115.700 0.311 0.000 2.355 75 S HA -0.112 4.352 4.470 -0.010 0.000 0.222 75 S C 1.102 175.804 174.600 0.170 0.000 1.031 75 S CA 0.177 58.494 58.200 0.196 0.000 0.993 75 S CB -0.603 62.683 63.200 0.144 0.000 0.859 75 S HN 0.088 nan 8.310 nan 0.000 0.453 79 C N -0.339 119.076 119.300 0.190 0.000 3.321 79 C HA 0.737 5.191 4.460 -0.010 0.000 0.329 79 C C -0.378 174.728 174.990 0.193 0.000 1.394 79 C CA -1.150 57.979 59.018 0.186 0.000 1.291 79 C CB 0.898 28.762 27.740 0.208 0.000 1.606 79 C HN 0.277 nan 8.230 nan 0.000 0.463 80 N N 0.707 119.469 118.700 0.102 0.000 2.518 80 N HA 0.235 4.969 4.740 -0.010 0.000 0.266 80 N C -0.226 175.161 175.510 -0.205 0.000 1.196 80 N CA 0.007 53.056 53.050 -0.001 0.000 0.947 80 N CB 0.360 38.837 38.487 -0.016 0.000 1.098 80 N HN 0.604 nan 8.380 nan 0.000 0.450 81 R N 0.783 121.059 120.500 -0.373 0.000 2.633 81 R HA 0.055 4.389 4.340 -0.010 0.000 0.357 81 R C -0.099 175.844 176.300 -0.594 0.000 0.923 81 R CA 0.484 56.054 56.100 -0.882 0.000 1.046 81 R CB -0.222 29.805 30.300 -0.455 0.000 0.924 81 R HN 0.458 nan 8.270 nan 0.000 0.413 82 S N 2.207 117.474 115.700 -0.722 0.000 2.542 82 S HA 0.140 4.604 4.470 -0.010 0.000 0.276 82 S C -0.071 174.442 174.600 -0.145 0.000 1.148 82 S CA -0.832 57.204 58.200 -0.274 0.000 0.886 82 S CB 0.745 63.882 63.200 -0.104 0.000 1.109 82 S HN 0.508 nan 8.310 nan 0.000 0.458 83 F N 4.081 123.867 119.950 -0.274 0.000 2.293 83 F HA 0.222 4.742 4.527 -0.011 0.000 0.300 83 F C 1.203 177.018 175.800 0.025 0.000 1.086 83 F CA 1.170 59.073 58.000 -0.162 0.000 1.375 83 F CB 0.053 38.982 39.000 -0.117 0.000 1.045 83 F HN 0.670 nan 8.300 nan 0.000 0.516 84 R N 1.346 121.847 120.500 0.002 0.000 2.298 84 R HA 0.473 4.807 4.340 -0.010 0.000 0.310 84 R C -1.821 174.469 176.300 -0.016 0.000 1.068 84 R CA -0.021 56.055 56.100 -0.040 0.000 0.957 84 R CB 0.730 31.058 30.300 0.048 0.000 1.003 84 R HN 0.015 nan 8.270 nan 0.000 0.454 85 V N 4.444 124.335 119.914 -0.039 0.000 2.655 85 V HA 0.068 4.182 4.120 -0.010 0.000 0.301 85 V C -1.049 175.050 176.094 0.009 0.000 1.082 85 V CA -0.965 61.347 62.300 0.021 0.000 0.899 85 V CB 1.836 33.679 31.823 0.034 0.000 1.014 85 V HN 0.837 nan 8.190 nan 0.000 0.429 86 D N 3.487 123.910 120.400 0.039 0.000 2.348 86 D HA 0.078 4.712 4.640 -0.010 0.000 0.259 86 D C 1.479 177.810 176.300 0.051 0.000 1.296 86 D CA 0.583 54.606 54.000 0.038 0.000 0.931 86 D CB 1.623 42.451 40.800 0.046 0.000 1.067 86 D HN 0.742 nan 8.370 nan 0.000 0.503 87 T N 1.136 115.711 114.554 0.035 0.000 2.995 87 T HA -0.008 4.335 4.350 -0.010 0.000 0.269 87 T C 1.776 176.528 174.700 0.086 0.000 1.091 87 T CA 0.706 62.836 62.100 0.050 0.000 1.128 87 T CB -0.006 68.869 68.868 0.011 0.000 0.891 87 T HN 0.283 nan 8.240 nan 0.000 0.492 88 A N 2.022 124.881 122.820 0.066 0.000 1.897 88 A HA 0.056 4.370 4.320 -0.010 0.000 0.215 88 A C 2.463 180.105 177.584 0.097 0.000 1.181 88 A CA 1.303 53.381 52.037 0.069 0.000 0.620 88 A CB -0.525 18.496 19.000 0.035 0.000 0.821 88 A HN 0.499 nan 8.150 nan 0.000 0.443 89 K N -0.931 119.525 120.400 0.092 0.000 2.026 89 K HA -0.114 4.200 4.320 -0.010 0.000 0.208 89 K C 1.931 178.638 176.600 0.178 0.000 1.048 89 K CA 1.356 57.718 56.287 0.126 0.000 0.929 89 K CB -0.383 32.177 32.500 0.100 0.000 0.713 89 K HN 0.351 nan 8.250 nan 0.000 0.439 90 L N 1.918 123.239 121.223 0.165 0.000 2.013 90 L HA -0.276 4.058 4.340 -0.010 0.000 0.212 90 L C 2.444 179.456 176.870 0.237 0.000 1.073 90 L CA 1.813 56.778 54.840 0.207 0.000 0.753 90 L CB -0.519 41.663 42.059 0.206 0.000 0.890 90 L HN 0.242 nan 8.230 nan 0.000 0.432 91 Q N -1.868 118.070 119.800 0.228 0.000 2.124 91 Q HA -0.296 4.038 4.340 -0.010 0.000 0.202 91 Q C 2.240 178.303 176.000 0.105 0.000 0.977 91 Q CA 1.822 57.692 55.803 0.111 0.000 0.850 91 Q CB -0.141 28.678 28.738 0.136 0.000 0.901 91 Q HN 0.719 nan 8.270 nan 0.000 0.429 92 H N 0.088 119.187 119.070 0.048 0.000 2.321 92 H HA -0.123 4.428 4.556 -0.009 0.000 0.300 92 H C 2.085 177.425 175.328 0.021 0.000 1.087 92 H CA 2.192 58.257 56.048 0.029 0.000 1.319 92 H CB 0.033 29.814 29.762 0.031 0.000 1.379 92 H HN 0.082 nan 8.280 nan 0.000 0.501 93 R N -0.606 119.908 120.500 0.024 0.000 2.080 93 R HA -0.223 4.111 4.340 -0.010 0.000 0.236 93 R C 2.175 178.428 176.300 -0.078 0.000 1.137 93 R CA 1.964 58.045 56.100 -0.030 0.000 0.943 93 R CB -1.296 29.053 30.300 0.082 0.000 0.846 93 R HN 0.483 nan 8.270 nan 0.000 0.431 94 Y N 1.222 121.421 120.300 -0.168 0.000 2.139 94 Y HA -0.359 4.182 4.550 -0.014 0.000 0.282 94 Y C 1.981 177.738 175.900 -0.238 0.000 1.179 94 Y CA 2.508 60.443 58.100 -0.274 0.000 1.161 94 Y CB -0.291 37.779 38.460 -0.649 0.000 0.970 94 Y HN 0.314 nan 8.280 nan 0.000 0.511 95 Q N -0.400 119.242 119.800 -0.263 0.000 2.020 95 Q HA -0.226 4.108 4.340 -0.010 0.000 0.198 95 Q C 2.323 178.139 176.000 -0.306 0.000 0.974 95 Q CA 1.764 57.390 55.803 -0.294 0.000 0.829 95 Q CB -0.312 28.329 28.738 -0.162 0.000 0.894 95 Q HN 0.591 nan 8.270 nan 0.000 0.433 96 Q N 0.467 120.073 119.800 -0.322 0.000 2.082 96 Q HA -0.225 4.109 4.340 -0.010 0.000 0.211 96 Q C 2.142 177.989 176.000 -0.255 0.000 1.002 96 Q CA 1.557 57.195 55.803 -0.275 0.000 0.868 96 Q CB -0.307 28.278 28.738 -0.254 0.000 0.931 96 Q HN 0.386 nan 8.270 nan 0.000 0.414 97 L N -0.190 120.865 121.223 -0.279 0.000 2.109 97 L HA -0.179 4.155 4.340 -0.010 0.000 0.207 97 L C 2.429 179.114 176.870 -0.308 0.000 1.086 97 L CA 0.784 55.424 54.840 -0.333 0.000 0.760 97 L CB -0.286 41.602 42.059 -0.284 0.000 0.910 97 L HN 0.210 nan 8.230 nan 0.000 0.437 98 Q N 0.189 119.785 119.800 -0.340 0.000 2.369 98 Q HA -0.135 4.199 4.340 -0.010 0.000 0.206 98 Q C 2.140 178.135 176.000 -0.009 0.000 0.963 98 Q CA 1.138 56.803 55.803 -0.230 0.000 0.894 98 Q CB -0.158 28.292 28.738 -0.481 0.000 0.965 98 Q HN 0.225 nan 8.270 nan 0.000 0.475 99 R N -0.998 119.427 120.500 -0.125 0.000 2.148 99 R HA 0.000 4.334 4.340 -0.010 0.000 0.223 99 R C 1.479 177.557 176.300 -0.370 0.000 1.088 99 R CA 0.802 56.786 56.100 -0.194 0.000 0.985 99 R CB 0.091 30.255 30.300 -0.226 0.000 0.880 99 R HN 0.288 nan 8.270 nan 0.000 0.451 100 L N -0.699 120.407 121.223 -0.196 0.000 2.253 100 L HA 0.022 4.356 4.340 -0.010 0.000 0.205 100 L C 1.855 178.816 176.870 0.151 0.000 1.078 100 L CA 0.324 55.109 54.840 -0.092 0.000 0.805 100 L CB 0.401 42.363 42.059 -0.162 0.000 0.963 100 L HN 0.085 nan 8.230 nan 0.000 0.459 101 V N -5.684 114.291 119.914 0.101 0.000 3.556 101 V HA 0.170 4.284 4.120 -0.010 0.000 0.287 101 V C 1.071 177.373 176.094 0.347 0.000 1.422 101 V CA -0.411 61.982 62.300 0.155 0.000 1.038 101 V CB -0.587 31.131 31.823 -0.176 0.000 0.850 101 V HN 0.238 nan 8.190 nan 0.000 0.437 102 H N 2.759 122.058 119.070 0.382 0.000 2.964 102 H HA 0.145 4.698 4.556 -0.005 0.000 0.328 102 H C -1.776 173.740 175.328 0.313 0.000 1.030 102 H CA -0.693 55.519 56.048 0.273 0.000 1.445 102 H CB 1.954 31.821 29.762 0.174 0.000 1.449 102 H HN 0.154 nan 8.280 nan 0.000 0.581 103 P HA -0.134 nan 4.420 nan 0.000 0.220 103 P C 0.822 178.148 177.300 0.043 0.000 1.144 103 P CA 1.102 64.191 63.100 -0.019 0.000 0.800 103 P CB 0.334 31.914 31.700 -0.199 0.000 0.772 104 D N -1.123 119.240 120.400 -0.062 0.000 2.133 104 D HA -0.166 4.468 4.640 -0.010 0.000 0.195 104 D C 1.258 177.386 176.300 -0.287 0.000 0.997 104 D CA 1.210 55.085 54.000 -0.209 0.000 0.840 104 D CB -0.834 39.739 40.800 -0.379 0.000 0.947 104 D HN 0.251 nan 8.370 nan 0.000 0.452 105 F N -1.345 118.628 119.950 0.039 0.000 2.748 105 F HA 0.132 4.652 4.527 -0.012 0.000 0.299 105 F C 1.165 176.666 175.800 -0.499 0.000 1.154 105 F CA 0.251 58.100 58.000 -0.251 0.000 1.446 105 F CB -0.346 38.425 39.000 -0.383 0.000 1.112 105 F HN -0.091 nan 8.300 nan 0.000 0.584 106 F N -0.982 119.064 119.950 0.159 0.000 2.654 106 F HA 0.133 4.658 4.527 -0.004 0.000 0.303 106 F C 2.109 177.943 175.800 0.056 0.000 1.099 106 F CA -0.067 58.005 58.000 0.120 0.000 1.270 106 F CB -0.533 38.544 39.000 0.129 0.000 1.024 106 F HN -0.079 nan 8.300 nan 0.000 0.548 107 S N -0.540 115.234 115.700 0.124 0.000 2.419 107 S HA -0.167 4.296 4.470 -0.010 0.000 0.233 107 S C 1.505 176.141 174.600 0.061 0.000 1.016 107 S CA 1.069 59.309 58.200 0.067 0.000 0.974 107 S CB -0.158 63.053 63.200 0.018 0.000 0.786 107 S HN 0.403 nan 8.310 nan 0.000 0.492 108 Q N 0.279 120.117 119.800 0.063 0.000 2.198 108 Q HA 0.300 4.634 4.340 -0.010 0.000 0.209 108 Q C 0.035 176.084 176.000 0.081 0.000 0.848 108 Q CA -0.068 55.767 55.803 0.053 0.000 0.974 108 Q CB 0.564 29.320 28.738 0.030 0.000 1.115 108 Q HN 0.539 nan 8.270 nan 0.000 0.494 109 R N 0.515 121.093 120.500 0.131 0.000 2.843 109 R HA 0.381 4.715 4.340 -0.010 0.000 0.232 109 R C 0.637 177.027 176.300 0.150 0.000 1.305 109 R CA -0.430 55.776 56.100 0.177 0.000 1.096 109 R CB 0.006 30.495 30.300 0.316 0.000 1.455 109 R HN 0.045 nan 8.270 nan 0.000 0.520 110 S N 0.140 115.942 115.700 0.170 0.000 2.569 110 S HA -0.102 4.362 4.470 -0.010 0.000 0.274 110 S C 1.102 175.723 174.600 0.035 0.000 1.353 110 S CA -0.218 58.052 58.200 0.117 0.000 1.023 110 S CB 0.741 64.053 63.200 0.187 0.000 0.876 110 S HN 0.578 nan 8.310 nan 0.000 0.540 111 Q N 1.542 121.323 119.800 -0.032 0.000 2.124 111 Q HA -0.064 4.270 4.340 -0.010 0.000 0.202 111 Q C 2.015 177.864 176.000 -0.252 0.000 0.977 111 Q CA 2.504 58.241 55.803 -0.110 0.000 0.850 111 Q CB -1.335 27.340 28.738 -0.106 0.000 0.901 111 Q HN 0.938 nan 8.270 nan 0.000 0.429 112 T N 0.573 114.913 114.554 -0.357 0.000 2.684 112 T HA -0.157 4.187 4.350 -0.010 0.000 0.267 112 T C 1.485 175.741 174.700 -0.740 0.000 1.036 112 T CA 1.612 63.252 62.100 -0.767 0.000 1.148 112 T CB -0.214 67.972 68.868 -1.137 0.000 0.863 112 T HN 0.436 nan 8.240 nan 0.000 0.436 113 E N 0.903 120.951 120.200 -0.253 0.000 2.072 113 E HA -0.089 4.255 4.350 -0.010 0.000 0.191 113 E C 2.396 178.891 176.600 -0.174 0.000 0.985 113 E CA 0.820 57.195 56.400 -0.042 0.000 0.801 113 E CB -0.069 29.791 29.700 0.267 0.000 0.750 113 E HN 0.451 nan 8.360 nan 0.000 0.452 114 K N 0.895 121.239 120.400 -0.095 0.000 2.020 114 K HA -0.207 4.107 4.320 -0.010 0.000 0.212 114 K C 1.973 178.476 176.600 -0.162 0.000 1.050 114 K CA 1.542 57.782 56.287 -0.079 0.000 0.929 114 K CB -0.126 32.354 32.500 -0.034 0.000 0.714 114 K HN 0.111 nan 8.250 nan 0.000 0.443 115 D N 0.055 120.294 120.400 -0.268 0.000 2.137 115 D HA -0.185 4.449 4.640 -0.010 0.000 0.189 115 D C 1.898 178.088 176.300 -0.183 0.000 0.998 115 D CA 1.511 55.326 54.000 -0.307 0.000 0.839 115 D CB -0.116 40.349 40.800 -0.559 0.000 0.962 115 D HN 0.041 nan 8.370 nan 0.000 0.446 116 F N 0.947 120.796 119.950 -0.169 0.000 2.171 116 F HA -0.122 4.394 4.527 -0.019 0.000 0.300 116 F C 2.827 178.591 175.800 -0.060 0.000 1.090 116 F CA 0.709 58.642 58.000 -0.112 0.000 1.293 116 F CB -1.291 37.670 39.000 -0.065 0.000 1.013 116 F HN -0.066 nan 8.300 nan 0.000 0.486 117 S N -0.082 115.588 115.700 -0.050 0.000 2.370 117 S HA -0.270 4.194 4.470 -0.010 0.000 0.226 117 S C 2.154 176.727 174.600 -0.045 0.000 1.033 117 S CA 1.695 59.771 58.200 -0.207 0.000 1.011 117 S CB -0.323 62.553 63.200 -0.540 0.000 0.852 117 S HN 0.435 nan 8.310 nan 0.000 0.457 118 E N 1.011 121.181 120.200 -0.050 0.000 2.047 118 E HA -0.109 4.235 4.350 -0.010 0.000 0.191 118 E C 2.066 178.666 176.600 0.001 0.000 0.987 118 E CA 1.487 57.863 56.400 -0.041 0.000 0.799 118 E CB -0.286 29.380 29.700 -0.057 0.000 0.752 118 E HN 0.585 nan 8.360 nan 0.000 0.449 119 K N -0.411 120.002 120.400 0.021 0.000 1.978 119 K HA -0.194 4.120 4.320 -0.010 0.000 0.214 119 K C 2.390 178.998 176.600 0.013 0.000 1.049 119 K CA 1.604 57.898 56.287 0.012 0.000 0.939 119 K CB -0.554 31.956 32.500 0.018 0.000 0.721 119 K HN 0.320 nan 8.250 nan 0.000 0.441 120 H N 0.340 119.428 119.070 0.030 0.000 2.267 120 H HA -0.166 4.387 4.556 -0.004 0.000 0.291 120 H C 2.478 177.813 175.328 0.012 0.000 1.094 120 H CA 1.880 57.943 56.048 0.024 0.000 1.227 120 H CB -0.459 29.289 29.762 -0.023 0.000 1.351 120 H HN 0.172 nan 8.280 nan 0.000 0.483 121 S N -0.413 115.364 115.700 0.128 0.000 2.383 121 S HA -0.152 4.312 4.470 -0.010 0.000 0.229 121 S C 2.197 176.842 174.600 0.075 0.000 1.030 121 S CA 1.805 60.047 58.200 0.069 0.000 1.002 121 S CB -0.267 62.941 63.200 0.013 0.000 0.829 121 S HN 0.519 nan 8.310 nan 0.000 0.467 122 T N 2.822 117.410 114.554 0.057 0.000 2.652 122 T HA -0.066 4.277 4.350 -0.010 0.000 0.267 122 T C 1.755 176.494 174.700 0.066 0.000 1.039 122 T CA 1.601 63.734 62.100 0.055 0.000 1.153 122 T CB -0.514 68.375 68.868 0.035 0.000 0.863 122 T HN 0.324 nan 8.240 nan 0.000 0.428 123 L N 0.722 121.992 121.223 0.079 0.000 2.017 123 L HA -0.102 4.232 4.340 -0.010 0.000 0.208 123 L C 2.745 179.657 176.870 0.069 0.000 1.073 123 L CA 0.915 55.817 54.840 0.104 0.000 0.745 123 L CB -0.904 41.238 42.059 0.138 0.000 0.894 123 L HN 0.125 nan 8.230 nan 0.000 0.432 124 V N 0.281 120.255 119.914 0.100 0.000 2.282 124 V HA -0.322 3.792 4.120 -0.010 0.000 0.249 124 V C 2.314 178.507 176.094 0.166 0.000 1.057 124 V CA 2.042 64.406 62.300 0.106 0.000 1.032 124 V CB -0.754 31.100 31.823 0.052 0.000 0.645 124 V HN 0.501 nan 8.190 nan 0.000 0.447 125 N N 0.214 119.027 118.700 0.187 0.000 2.069 125 N HA -0.166 4.568 4.740 -0.010 0.000 0.191 125 N C 1.552 177.069 175.510 0.012 0.000 1.031 125 N CA 1.766 54.938 53.050 0.204 0.000 0.852 125 N CB -0.569 38.014 38.487 0.160 0.000 1.018 125 N HN 0.502 nan 8.380 nan 0.000 0.423 126 D N 1.099 121.441 120.400 -0.096 0.000 2.095 126 D HA -0.110 4.523 4.640 -0.010 0.000 0.192 126 D C 1.935 177.835 176.300 -0.666 0.000 0.990 126 D CA 1.557 55.393 54.000 -0.273 0.000 0.836 126 D CB -0.711 39.994 40.800 -0.159 0.000 0.979 126 D HN 0.194 nan 8.370 nan 0.000 0.447 127 A N 0.554 122.693 122.820 -1.135 0.000 1.894 127 A HA -0.313 4.001 4.320 -0.010 0.000 0.220 127 A C 2.296 179.546 177.584 -0.556 0.000 1.237 127 A CA 2.331 53.573 52.037 -1.325 0.000 0.660 127 A CB -1.503 17.087 19.000 -0.685 0.000 0.835 127 A HN 0.396 nan 8.150 nan 0.000 0.461 128 Y N 1.085 121.175 120.300 -0.350 0.000 2.053 128 Y HA -0.274 4.268 4.550 -0.013 0.000 0.277 128 Y C 2.354 178.078 175.900 -0.292 0.000 1.159 128 Y CA 2.436 60.381 58.100 -0.257 0.000 1.125 128 Y CB -0.479 37.837 38.460 -0.239 0.000 0.969 128 Y HN 0.354 nan 8.280 nan 0.000 0.492 129 K N -0.829 119.306 120.400 -0.442 0.000 2.044 129 K HA -0.203 4.111 4.320 -0.010 0.000 0.210 129 K C 1.981 178.347 176.600 -0.390 0.000 1.049 129 K CA 2.249 58.269 56.287 -0.445 0.000 0.927 129 K CB -0.729 31.633 32.500 -0.232 0.000 0.713 129 K HN 0.362 nan 8.250 nan 0.000 0.443 130 T N 2.274 116.601 114.554 -0.378 0.000 2.684 130 T HA -0.119 4.225 4.350 -0.010 0.000 0.267 130 T C 1.924 176.454 174.700 -0.284 0.000 1.036 130 T CA 1.238 63.151 62.100 -0.311 0.000 1.148 130 T CB -0.191 68.425 68.868 -0.419 0.000 0.863 130 T HN 0.144 nan 8.240 nan 0.000 0.436 131 L N 0.046 121.046 121.223 -0.372 0.000 2.313 131 L HA 0.106 4.440 4.340 -0.010 0.000 0.214 131 L C 2.371 179.088 176.870 -0.255 0.000 1.119 131 L CA 0.283 54.946 54.840 -0.296 0.000 0.809 131 L CB -0.475 41.390 42.059 -0.323 0.000 0.933 131 L HN 0.190 nan 8.230 nan 0.000 0.449 132 L N 0.834 121.827 121.223 -0.384 0.000 2.056 132 L HA 0.042 4.376 4.340 -0.010 0.000 0.207 132 L C 1.496 178.227 176.870 -0.232 0.000 1.078 132 L CA 1.012 55.625 54.840 -0.379 0.000 0.749 132 L CB -0.434 41.229 42.059 -0.660 0.000 0.901 132 L HN 0.106 nan 8.230 nan 0.000 0.433 133 A N -0.435 122.266 122.820 -0.198 0.000 2.347 133 A HA 0.390 4.704 4.320 -0.010 0.000 0.287 133 A C -1.581 175.979 177.584 -0.041 0.000 1.199 133 A CA -1.088 50.890 52.037 -0.098 0.000 0.851 133 A CB -0.198 18.760 19.000 -0.071 0.000 1.118 133 A HN 0.233 nan 8.150 nan 0.000 0.525 134 P HA -0.213 nan 4.420 nan 0.000 0.216 134 P C 1.590 179.042 177.300 0.253 0.000 1.154 134 P CA 0.856 63.967 63.100 0.018 0.000 0.865 134 P CB 0.140 31.882 31.700 0.071 0.000 0.789 135 L N 0.157 121.499 121.223 0.197 0.000 1.976 135 L HA -0.176 4.158 4.340 -0.010 0.000 0.209 135 L C 2.298 179.286 176.870 0.196 0.000 1.071 135 L CA 2.622 57.587 54.840 0.209 0.000 0.746 135 L CB -1.616 40.527 42.059 0.141 0.000 0.890 135 L HN 0.004 nan 8.230 nan 0.000 0.432 136 S N -0.872 114.902 115.700 0.123 0.000 2.399 136 S HA -0.234 4.230 4.470 -0.010 0.000 0.231 136 S C 2.161 176.869 174.600 0.179 0.000 1.022 136 S CA 1.057 59.326 58.200 0.115 0.000 0.983 136 S CB -0.716 62.502 63.200 0.030 0.000 0.803 136 S HN 0.515 nan 8.310 nan 0.000 0.480 137 R N 1.568 122.171 120.500 0.172 0.000 2.082 137 R HA -0.069 4.265 4.340 -0.010 0.000 0.234 137 R C 2.606 179.155 176.300 0.415 0.000 1.136 137 R CA 1.662 57.912 56.100 0.250 0.000 0.935 137 R CB -1.283 29.098 30.300 0.135 0.000 0.842 137 R HN 0.518 nan 8.270 nan 0.000 0.430 138 G N 1.357 110.480 108.800 0.539 0.000 2.529 138 G HA2 -0.299 3.655 3.960 -0.010 0.000 0.219 138 G HA3 -0.299 3.655 3.960 -0.010 0.000 0.219 138 G C 1.507 176.633 174.900 0.377 0.000 1.177 138 G CA 1.227 46.639 45.100 0.519 0.000 0.773 138 G HN 0.288 nan 8.290 nan 0.000 0.573 139 L N -1.226 120.169 121.223 0.287 0.000 2.083 139 L HA -0.057 4.277 4.340 -0.010 0.000 0.209 139 L C 2.611 179.620 176.870 0.231 0.000 1.083 139 L CA 1.159 56.129 54.840 0.216 0.000 0.752 139 L CB -0.462 41.696 42.059 0.165 0.000 0.899 139 L HN 0.297 nan 8.230 nan 0.000 0.433 140 Y N 0.326 120.718 120.300 0.153 0.000 2.242 140 Y HA -0.226 4.318 4.550 -0.010 0.000 0.291 140 Y C 2.300 178.306 175.900 0.178 0.000 1.137 140 Y CA 1.129 59.312 58.100 0.138 0.000 1.181 140 Y CB -0.076 38.466 38.460 0.137 0.000 0.989 140 Y HN 0.005 nan 8.280 nan 0.000 0.527 141 L N -0.081 121.273 121.223 0.219 0.000 2.131 141 L HA -0.200 4.134 4.340 -0.010 0.000 0.210 141 L C 2.065 178.967 176.870 0.054 0.000 1.092 141 L CA 1.627 56.532 54.840 0.109 0.000 0.759 141 L CB -0.679 41.357 42.059 -0.039 0.000 0.903 141 L HN 0.316 nan 8.230 nan 0.000 0.435 142 L N -1.337 119.941 121.223 0.092 0.000 2.109 142 L HA -0.193 4.141 4.340 -0.010 0.000 0.207 142 L C 2.524 179.345 176.870 -0.081 0.000 1.086 142 L CA 1.046 55.893 54.840 0.012 0.000 0.760 142 L CB -0.477 41.623 42.059 0.069 0.000 0.910 142 L HN 0.205 nan 8.230 nan 0.000 0.437 143 K N 0.355 120.690 120.400 -0.109 0.000 2.026 143 K HA -0.154 4.160 4.320 -0.010 0.000 0.208 143 K C 2.087 178.550 176.600 -0.228 0.000 1.048 143 K CA 1.289 57.486 56.287 -0.150 0.000 0.929 143 K CB -0.208 32.207 32.500 -0.141 0.000 0.713 143 K HN 0.213 nan 8.250 nan 0.000 0.439 144 L N -0.224 120.781 121.223 -0.364 0.000 2.079 144 L HA -0.208 4.126 4.340 -0.010 0.000 0.210 144 L C 1.636 178.266 176.870 -0.401 0.000 1.081 144 L CA 1.398 56.002 54.840 -0.393 0.000 0.752 144 L CB -0.606 41.174 42.059 -0.465 0.000 0.896 144 L HN 0.295 nan 8.230 nan 0.000 0.433 145 H N -0.209 118.674 119.070 -0.312 0.000 2.547 145 H HA 0.166 4.717 4.556 -0.010 0.000 0.274 145 H C 1.284 176.466 175.328 -0.245 0.000 1.024 145 H CA 0.535 56.361 56.048 -0.371 0.000 1.155 145 H CB -0.048 29.195 29.762 -0.865 0.000 1.344 145 H HN 0.411 nan 8.280 nan 0.000 0.598 146 G N 0.871 109.603 108.800 -0.113 0.000 2.212 146 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.255 146 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.255 146 G C -0.115 174.763 174.900 -0.038 0.000 1.062 146 G CA -0.058 45.002 45.100 -0.067 0.000 0.815 146 G HN 0.375 nan 8.290 nan 0.000 0.497 147 I N 0.151 120.693 120.570 -0.046 0.000 2.410 147 I HA 0.386 4.550 4.170 -0.010 0.000 0.286 147 I C -0.046 176.063 176.117 -0.013 0.000 1.009 147 I CA -0.888 60.402 61.300 -0.017 0.000 1.111 147 I CB 1.745 39.739 38.000 -0.010 0.000 1.262 147 I HN 0.102 nan 8.210 nan 0.000 0.443 148 E N 6.081 126.279 120.200 -0.004 0.000 2.277 148 E HA 0.552 4.896 4.350 -0.010 0.000 0.274 148 E C -1.132 175.474 176.600 0.010 0.000 1.022 148 E CA -0.445 55.957 56.400 0.003 0.000 0.853 148 E CB 1.173 30.874 29.700 0.002 0.000 1.086 148 E HN 0.342 nan 8.360 nan 0.000 0.397 149 I N 3.277 123.857 120.570 0.016 0.000 2.377 149 I HA 0.431 4.595 4.170 -0.010 0.000 0.293 149 I C -2.101 174.025 176.117 0.016 0.000 0.987 149 I CA -2.221 59.089 61.300 0.017 0.000 1.185 149 I CB 0.914 38.927 38.000 0.022 0.000 1.341 149 I HN 0.354 nan 8.210 nan 0.000 0.455 150 P HA 0.191 nan 4.420 nan 0.000 0.275 150 P C -0.490 176.820 177.300 0.016 0.000 1.228 150 P CA -0.600 62.511 63.100 0.019 0.000 0.786 150 P CB 0.574 32.290 31.700 0.027 0.000 0.927 151 E N 2.085 122.294 120.200 0.015 0.000 1.774 151 E HA -0.006 4.338 4.350 -0.010 0.000 0.265 151 E C 0.034 176.632 176.600 -0.003 0.000 1.207 151 E CA -0.125 56.278 56.400 0.004 0.000 1.054 151 E CB -0.677 29.027 29.700 0.006 0.000 1.074 151 E HN 0.265 nan 8.360 nan 0.000 0.433 152 R N 2.343 122.829 120.500 -0.024 0.000 3.416 152 R HA -0.152 4.182 4.340 -0.010 0.000 0.263 152 R C -0.845 175.481 176.300 0.043 0.000 1.053 152 R CA 0.704 56.767 56.100 -0.062 0.000 0.705 152 R CB -2.005 28.186 30.300 -0.180 0.000 1.124 152 R HN 0.384 nan 8.270 nan 0.000 0.444 153 T N 0.555 115.157 114.554 0.080 0.000 2.736 153 T HA -0.066 4.278 4.350 -0.010 0.000 0.275 153 T C 0.889 175.706 174.700 0.196 0.000 0.962 153 T CA 0.400 62.576 62.100 0.127 0.000 1.214 153 T CB 0.821 69.754 68.868 0.108 0.000 0.904 153 T HN 0.222 nan 8.240 nan 0.000 0.529 154 D N 1.753 122.287 120.400 0.222 0.000 2.264 154 D HA -0.079 4.555 4.640 -0.010 0.000 0.208 154 D C 1.197 177.565 176.300 0.113 0.000 0.966 154 D CA 1.137 55.270 54.000 0.221 0.000 0.864 154 D CB 0.053 40.957 40.800 0.173 0.000 0.933 154 D HN 0.709 nan 8.370 nan 0.000 0.499 155 Y N 0.530 120.885 120.300 0.091 0.000 2.347 155 Y HA 0.094 4.638 4.550 -0.011 0.000 0.294 155 Y C 1.394 177.326 175.900 0.054 0.000 1.117 155 Y CA 0.372 58.510 58.100 0.063 0.000 1.184 155 Y CB 0.197 38.684 38.460 0.046 0.000 1.047 155 Y HN -0.145 nan 8.280 nan 0.000 0.546 159 R N -0.048 120.482 120.500 0.050 0.000 2.070 159 R HA -0.152 4.182 4.340 -0.010 0.000 0.232 159 R C 2.039 178.367 176.300 0.046 0.000 1.138 159 R CA 1.992 58.112 56.100 0.033 0.000 0.936 159 R CB -0.387 29.924 30.300 0.018 0.000 0.839 159 R HN 0.422 nan 8.270 nan 0.000 0.429 160 Q N 0.025 119.865 119.800 0.066 0.000 2.112 160 Q HA -0.198 4.136 4.340 -0.010 0.000 0.206 160 Q C 1.766 177.820 176.000 0.090 0.000 0.987 160 Q CA 1.877 57.720 55.803 0.067 0.000 0.858 160 Q CB -0.413 28.372 28.738 0.079 0.000 0.905 160 Q HN 0.309 nan 8.270 nan 0.000 0.420 161 F N 0.211 120.160 119.950 -0.002 0.000 2.102 161 F HA -0.158 4.363 4.527 -0.010 0.000 0.298 161 F C 1.597 177.367 175.800 -0.049 0.000 1.105 161 F CA 1.138 59.142 58.000 0.006 0.000 1.239 161 F CB -0.218 38.778 39.000 -0.007 0.000 0.991 161 F HN 0.015 nan 8.300 nan 0.000 0.474 162 L N -0.111 121.090 121.223 -0.036 0.000 2.021 162 L HA -0.293 4.041 4.340 -0.010 0.000 0.215 162 L C 2.470 179.210 176.870 -0.217 0.000 1.074 162 L CA 1.617 56.353 54.840 -0.174 0.000 0.760 162 L CB -0.852 41.162 42.059 -0.074 0.000 0.889 162 L HN 0.193 nan 8.230 nan 0.000 0.433 163 I N -0.046 120.446 120.570 -0.130 0.000 2.151 163 I HA -0.328 3.836 4.170 -0.010 0.000 0.243 163 I C 2.485 178.513 176.117 -0.148 0.000 1.080 163 I CA 1.628 62.862 61.300 -0.110 0.000 1.339 163 I CB -0.303 37.664 38.000 -0.056 0.000 1.039 163 I HN 0.225 nan 8.210 nan 0.000 0.409 164 E N -0.027 120.064 120.200 -0.181 0.000 2.085 164 E HA -0.180 4.164 4.350 -0.010 0.000 0.194 164 E C 1.034 177.471 176.600 -0.272 0.000 0.994 164 E CA 0.691 56.983 56.400 -0.179 0.000 0.801 164 E CB -0.006 29.616 29.700 -0.132 0.000 0.743 164 E HN 0.248 nan 8.360 nan 0.000 0.453 168 I N 2.399 122.895 120.570 -0.123 0.000 2.127 168 I HA -0.230 3.934 4.170 -0.010 0.000 0.241 168 I C 1.993 178.043 176.117 -0.112 0.000 1.075 168 I CA 1.448 62.670 61.300 -0.129 0.000 1.334 168 I CB -1.692 36.172 38.000 -0.226 0.000 1.040 168 I HN 0.241 nan 8.210 nan 0.000 0.405 169 N N 1.044 119.670 118.700 -0.123 0.000 2.021 169 N HA -0.264 4.470 4.740 -0.010 0.000 0.198 169 N C 1.861 177.335 175.510 -0.061 0.000 1.041 169 N CA 1.831 54.829 53.050 -0.087 0.000 0.862 169 N CB -0.511 37.926 38.487 -0.084 0.000 1.048 169 N HN 0.384 nan 8.380 nan 0.000 0.427 170 E N 1.128 121.293 120.200 -0.059 0.000 2.033 170 E HA -0.155 4.189 4.350 -0.010 0.000 0.199 170 E C 1.776 178.354 176.600 -0.037 0.000 1.011 170 E CA 1.517 57.892 56.400 -0.043 0.000 0.815 170 E CB -0.048 29.626 29.700 -0.042 0.000 0.755 170 E HN 0.263 nan 8.360 nan 0.000 0.451 171 K N -0.375 120.001 120.400 -0.041 0.000 2.020 171 K HA -0.220 4.093 4.320 -0.010 0.000 0.212 171 K C 2.212 178.795 176.600 -0.028 0.000 1.050 171 K CA 1.554 57.822 56.287 -0.032 0.000 0.929 171 K CB -0.475 32.006 32.500 -0.032 0.000 0.714 171 K HN 0.160 nan 8.250 nan 0.000 0.443 172 L N 0.972 122.174 121.223 -0.036 0.000 2.017 172 L HA -0.166 4.168 4.340 -0.010 0.000 0.208 172 L C 2.233 179.089 176.870 -0.023 0.000 1.073 172 L CA 2.036 56.858 54.840 -0.029 0.000 0.745 172 L CB -0.792 41.245 42.059 -0.038 0.000 0.894 172 L HN 0.172 nan 8.230 nan 0.000 0.432 173 A N -0.828 121.977 122.820 -0.025 0.000 1.892 173 A HA -0.283 4.031 4.320 -0.010 0.000 0.218 173 A C 2.213 179.787 177.584 -0.016 0.000 1.188 173 A CA 2.143 54.169 52.037 -0.019 0.000 0.631 173 A CB -0.751 18.236 19.000 -0.021 0.000 0.822 173 A HN 0.631 nan 8.150 nan 0.000 0.447 174 E N -0.259 119.931 120.200 -0.017 0.000 2.208 174 E HA 0.107 4.451 4.350 -0.010 0.000 0.193 174 E C 0.948 177.542 176.600 -0.011 0.000 0.988 174 E CA 0.250 56.642 56.400 -0.013 0.000 0.828 174 E CB -0.221 29.471 29.700 -0.014 0.000 0.763 174 E HN 0.580 nan 8.360 nan 0.000 0.478 175 A N 1.645 124.458 122.820 -0.012 0.000 2.473 175 A HA -0.033 4.281 4.320 -0.010 0.000 0.282 175 A C 0.656 178.236 177.584 -0.006 0.000 1.163 175 A CA 0.292 52.324 52.037 -0.008 0.000 0.827 175 A CB 0.127 19.122 19.000 -0.009 0.000 1.098 175 A HN 0.075 nan 8.150 nan 0.000 0.515 176 E N 1.334 121.531 120.200 -0.004 0.000 2.399 176 E HA 0.026 4.370 4.350 -0.010 0.000 0.206 176 E C 0.965 177.564 176.600 -0.002 0.000 0.812 176 E CA 0.811 57.209 56.400 -0.003 0.000 1.138 176 E CB -0.098 29.600 29.700 -0.003 0.000 1.140 176 E HN 0.775 nan 8.360 nan 0.000 0.536 177 S N 1.132 116.831 115.700 -0.001 0.000 2.572 177 S HA 0.069 4.533 4.470 -0.010 0.000 0.279 177 S C 1.064 175.665 174.600 0.001 0.000 1.341 177 S CA -0.218 57.982 58.200 -0.000 0.000 1.043 177 S CB 1.883 65.082 63.200 -0.001 0.000 0.887 177 S HN 0.121 nan 8.310 nan 0.000 0.516 178 E N 1.742 121.943 120.200 0.002 0.000 2.204 178 E HA -0.103 4.241 4.350 -0.010 0.000 0.194 178 E C 1.916 178.518 176.600 0.004 0.000 0.989 178 E CA 1.048 57.450 56.400 0.003 0.000 0.824 178 E CB -0.362 29.341 29.700 0.004 0.000 0.756 178 E HN 0.866 nan 8.360 nan 0.000 0.477 179 A N 1.085 123.907 122.820 0.003 0.000 1.911 179 A HA 0.313 4.627 4.320 -0.010 0.000 0.212 179 A C 1.459 179.045 177.584 0.003 0.000 1.189 179 A CA 0.662 52.701 52.037 0.004 0.000 0.639 179 A CB -0.384 18.618 19.000 0.003 0.000 0.839 179 A HN 0.327 nan 8.150 nan 0.000 0.449 183 E N 1.969 122.175 120.200 0.010 0.000 2.058 183 E HA -0.149 4.195 4.350 -0.010 0.000 0.194 183 E C 1.784 178.393 176.600 0.016 0.000 0.997 183 E CA 1.438 57.845 56.400 0.011 0.000 0.801 183 E CB 0.027 29.731 29.700 0.006 0.000 0.746 183 E HN 0.237 nan 8.360 nan 0.000 0.450 184 I N 1.027 121.604 120.570 0.013 0.000 2.127 184 I HA -0.292 3.872 4.170 -0.010 0.000 0.241 184 I C 2.508 178.645 176.117 0.034 0.000 1.075 184 I CA 1.400 62.710 61.300 0.016 0.000 1.334 184 I CB -0.329 37.673 38.000 0.003 0.000 1.040 184 I HN 0.165 nan 8.210 nan 0.000 0.405 185 E N 0.459 120.678 120.200 0.032 0.000 2.048 185 E HA -0.260 4.084 4.350 -0.010 0.000 0.202 185 E C 2.295 178.927 176.600 0.053 0.000 1.021 185 E CA 2.073 58.500 56.400 0.044 0.000 0.825 185 E CB -0.143 29.578 29.700 0.034 0.000 0.756 185 E HN 0.396 nan 8.360 nan 0.000 0.454 186 S N 0.725 116.448 115.700 0.038 0.000 2.377 186 S HA -0.227 4.237 4.470 -0.010 0.000 0.224 186 S C 2.069 176.695 174.600 0.044 0.000 1.042 186 S CA 1.416 59.637 58.200 0.034 0.000 1.086 186 S CB -0.440 62.773 63.200 0.022 0.000 0.995 186 S HN 0.205 nan 8.310 nan 0.000 0.428 187 I N 1.073 121.671 120.570 0.047 0.000 2.113 187 I HA -0.229 3.935 4.170 -0.010 0.000 0.242 187 I C 2.266 178.456 176.117 0.122 0.000 1.064 187 I CA 1.169 62.507 61.300 0.063 0.000 1.320 187 I CB -0.575 37.459 38.000 0.057 0.000 1.028 187 I HN 0.142 nan 8.210 nan 0.000 0.406 188 V N 0.719 120.732 119.914 0.164 0.000 2.343 188 V HA -0.276 3.838 4.120 -0.010 0.000 0.247 188 V C 2.406 178.632 176.094 0.220 0.000 1.051 188 V CA 1.862 64.343 62.300 0.301 0.000 1.036 188 V CB -0.609 31.353 31.823 0.232 0.000 0.654 188 V HN 0.407 nan 8.190 nan 0.000 0.451 189 K N 0.004 120.476 120.400 0.120 0.000 2.167 189 K HA 0.039 4.353 4.320 -0.010 0.000 0.203 189 K C 2.282 178.895 176.600 0.022 0.000 1.052 189 K CA 1.185 57.518 56.287 0.078 0.000 0.956 189 K CB -0.307 32.231 32.500 0.062 0.000 0.735 189 K HN 0.448 nan 8.250 nan 0.000 0.451 190 A N 2.407 125.230 122.820 0.004 0.000 1.933 190 A HA -0.173 4.141 4.320 -0.010 0.000 0.218 190 A C 1.995 179.496 177.584 -0.137 0.000 1.175 190 A CA 1.413 53.423 52.037 -0.045 0.000 0.628 190 A CB -0.173 18.807 19.000 -0.033 0.000 0.814 190 A HN 0.098 nan 8.150 nan 0.000 0.444 191 K N -0.525 119.762 120.400 -0.188 0.000 2.057 191 K HA -0.099 4.215 4.320 -0.010 0.000 0.206 191 K C 2.128 178.393 176.600 -0.558 0.000 1.050 191 K CA 1.052 57.026 56.287 -0.522 0.000 0.935 191 K CB -0.378 31.740 32.500 -0.637 0.000 0.715 191 K HN 0.462 nan 8.250 nan 0.000 0.439 192 Q N 1.118 120.801 119.800 -0.195 0.000 2.096 192 Q HA -0.165 4.169 4.340 -0.010 0.000 0.204 192 Q C 2.122 178.134 176.000 0.020 0.000 0.982 192 Q CA 1.417 57.224 55.803 0.005 0.000 0.850 192 Q CB -0.185 28.620 28.738 0.111 0.000 0.901 192 Q HN 0.333 nan 8.270 nan 0.000 0.422 193 K N 0.817 121.202 120.400 -0.024 0.000 2.002 193 K HA -0.182 4.132 4.320 -0.010 0.000 0.209 193 K C 1.993 178.582 176.600 -0.020 0.000 1.048 193 K CA 1.380 57.670 56.287 0.004 0.000 0.930 193 K CB -0.101 32.396 32.500 -0.005 0.000 0.714 193 K HN 0.154 nan 8.250 nan 0.000 0.438 194 E N -0.470 119.653 120.200 -0.128 0.000 2.114 194 E HA -0.230 4.114 4.350 -0.010 0.000 0.199 194 E C 1.836 178.401 176.600 -0.057 0.000 1.008 194 E CA 1.576 57.882 56.400 -0.157 0.000 0.810 194 E CB -0.105 29.406 29.700 -0.315 0.000 0.739 194 E HN 0.267 nan 8.360 nan 0.000 0.456 195 F N 0.672 120.589 119.950 -0.056 0.000 2.186 195 F HA -0.102 4.420 4.527 -0.010 0.000 0.299 195 F C 2.647 178.440 175.800 -0.012 0.000 1.090 195 F CA 1.330 59.292 58.000 -0.063 0.000 1.307 195 F CB -1.041 37.899 39.000 -0.100 0.000 1.019 195 F HN 0.024 nan 8.300 nan 0.000 0.489 196 T N -0.220 114.477 114.554 0.238 0.000 2.674 196 T HA -0.177 4.166 4.350 -0.010 0.000 0.265 196 T C 1.493 176.325 174.700 0.219 0.000 1.039 196 T CA 1.743 64.000 62.100 0.262 0.000 1.150 196 T CB -0.400 68.631 68.868 0.271 0.000 0.864 196 T HN 0.100 nan 8.240 nan 0.000 0.427 197 D N 1.292 121.782 120.400 0.150 0.000 2.133 197 D HA -0.113 4.521 4.640 -0.010 0.000 0.192 197 D C 2.140 178.489 176.300 0.081 0.000 1.001 197 D CA 1.072 55.138 54.000 0.110 0.000 0.844 197 D CB -0.550 40.288 40.800 0.063 0.000 0.944 197 D HN 0.252 nan 8.370 nan 0.000 0.447 198 N N 0.101 118.842 118.700 0.067 0.000 2.084 198 N HA -0.110 4.624 4.740 -0.010 0.000 0.190 198 N C 1.919 177.398 175.510 -0.053 0.000 1.030 198 N CA 0.387 53.451 53.050 0.023 0.000 0.849 198 N CB -0.710 37.817 38.487 0.066 0.000 1.012 198 N HN 0.067 nan 8.380 nan 0.000 0.423 199 V N 0.640 120.497 119.914 -0.095 0.000 2.626 199 V HA -0.154 3.960 4.120 -0.010 0.000 0.252 199 V C 1.960 177.904 176.094 -0.249 0.000 1.067 199 V CA 1.455 63.581 62.300 -0.291 0.000 1.081 199 V CB -0.502 31.091 31.823 -0.384 0.000 0.686 199 V HN 0.231 nan 8.190 nan 0.000 0.468 200 S N 0.262 115.944 115.700 -0.030 0.000 2.359 200 S HA -0.203 4.260 4.470 -0.010 0.000 0.224 200 S C 2.122 176.804 174.600 0.137 0.000 1.035 200 S CA 1.902 60.226 58.200 0.208 0.000 1.018 200 S CB -0.379 63.003 63.200 0.303 0.000 0.876 200 S HN 0.732 nan 8.310 nan 0.000 0.448 201 S N 2.008 117.736 115.700 0.047 0.000 2.370 201 S HA -0.118 4.346 4.470 -0.010 0.000 0.226 201 S C 2.266 176.832 174.600 -0.057 0.000 1.033 201 S CA 1.062 59.265 58.200 0.005 0.000 1.011 201 S CB -0.661 62.529 63.200 -0.017 0.000 0.852 201 S HN 0.622 nan 8.310 nan 0.000 0.457 202 A N 0.934 123.661 122.820 -0.155 0.000 1.940 202 A HA -0.053 4.261 4.320 -0.010 0.000 0.219 202 A C 1.864 179.278 177.584 -0.283 0.000 1.176 202 A CA 1.410 53.277 52.037 -0.283 0.000 0.631 202 A CB -0.808 17.932 19.000 -0.433 0.000 0.814 202 A HN 0.435 nan 8.150 nan 0.000 0.446 203 F N 0.028 119.931 119.950 -0.079 0.000 2.098 203 F HA -0.051 4.470 4.527 -0.010 0.000 0.294 203 F C 2.331 178.109 175.800 -0.037 0.000 1.107 203 F CA 1.471 59.459 58.000 -0.020 0.000 1.234 203 F CB -0.876 38.151 39.000 0.045 0.000 1.002 203 F HN 0.282 nan 8.300 nan 0.000 0.472 204 E N -0.259 120.047 120.200 0.177 0.000 2.197 204 E HA -0.267 4.077 4.350 -0.010 0.000 0.205 204 E C 1.527 178.129 176.600 0.003 0.000 1.029 204 E CA 1.509 57.958 56.400 0.082 0.000 0.828 204 E CB -0.267 29.473 29.700 0.067 0.000 0.737 204 E HN 0.459 nan 8.360 nan 0.000 0.464 205 Q N -0.039 119.725 119.800 -0.060 0.000 2.247 205 Q HA 0.025 4.359 4.340 -0.010 0.000 0.204 205 Q C -0.229 175.628 176.000 -0.239 0.000 0.872 205 Q CA 0.175 55.905 55.803 -0.122 0.000 0.951 205 Q CB 0.604 29.267 28.738 -0.125 0.000 1.099 205 Q HN 0.183 nan 8.270 nan 0.000 0.501 206 D N 1.108 121.328 120.400 -0.301 0.000 3.059 206 D HA -0.167 4.467 4.640 -0.010 0.000 0.220 206 D C -0.348 175.246 176.300 -1.178 0.000 1.169 206 D CA 1.106 54.661 54.000 -0.741 0.000 0.902 206 D CB -0.666 39.833 40.800 -0.502 0.000 1.116 206 D HN 0.317 nan 8.370 nan 0.000 0.417 207 D N -0.184 119.809 120.400 -0.678 0.000 2.551 207 D HA 0.048 4.682 4.640 -0.010 0.000 0.223 207 D C 1.091 177.114 176.300 -0.461 0.000 1.144 207 D CA -0.301 53.391 54.000 -0.513 0.000 1.025 207 D CB -0.595 40.019 40.800 -0.309 0.000 1.085 207 D HN 0.026 nan 8.370 nan 0.000 0.506 208 F N 0.714 120.536 119.950 -0.213 0.000 2.234 208 F HA -0.037 4.485 4.527 -0.008 0.000 0.299 208 F C 2.256 177.942 175.800 -0.190 0.000 1.087 208 F CA 0.388 58.252 58.000 -0.227 0.000 1.340 208 F CB -0.317 38.611 39.000 -0.120 0.000 1.031 208 F HN 0.254 nan 8.300 nan 0.000 0.500 209 E N 0.480 120.675 120.200 -0.008 0.000 2.106 209 E HA -0.211 4.133 4.350 -0.010 0.000 0.192 209 E C 2.146 178.688 176.600 -0.096 0.000 0.984 209 E CA 1.208 57.586 56.400 -0.037 0.000 0.806 209 E CB -0.307 29.370 29.700 -0.038 0.000 0.750 209 E HN 0.462 nan 8.360 nan 0.000 0.458 210 E N 0.924 121.038 120.200 -0.145 0.000 2.047 210 E HA -0.092 4.252 4.350 -0.010 0.000 0.191 210 E C 1.923 178.383 176.600 -0.234 0.000 0.987 210 E CA 1.403 57.697 56.400 -0.177 0.000 0.799 210 E CB -0.245 29.343 29.700 -0.187 0.000 0.752 210 E HN 0.157 nan 8.360 nan 0.000 0.449 211 A N 0.982 123.609 122.820 -0.321 0.000 1.940 211 A HA -0.236 4.078 4.320 -0.010 0.000 0.219 211 A C 2.171 179.589 177.584 -0.278 0.000 1.176 211 A CA 1.895 53.652 52.037 -0.466 0.000 0.631 211 A CB -0.621 17.820 19.000 -0.932 0.000 0.814 211 A HN 0.272 nan 8.150 nan 0.000 0.446 212 K N -0.178 120.123 120.400 -0.165 0.000 2.057 212 K HA -0.202 4.112 4.320 -0.010 0.000 0.206 212 K C 2.023 178.547 176.600 -0.127 0.000 1.050 212 K CA 1.600 57.829 56.287 -0.096 0.000 0.935 212 K CB -0.168 32.306 32.500 -0.044 0.000 0.715 212 K HN 0.613 nan 8.250 nan 0.000 0.439 213 E N 0.912 121.021 120.200 -0.152 0.000 2.013 213 E HA -0.231 4.113 4.350 -0.010 0.000 0.202 213 E C 1.909 178.345 176.600 -0.273 0.000 1.018 213 E CA 2.283 58.570 56.400 -0.189 0.000 0.834 213 E CB -0.223 29.372 29.700 -0.175 0.000 0.770 213 E HN 0.372 nan 8.360 nan 0.000 0.459 214 I N 0.646 121.035 120.570 -0.301 0.000 2.208 214 I HA -0.291 3.873 4.170 -0.010 0.000 0.245 214 I C 2.537 178.420 176.117 -0.390 0.000 1.097 214 I CA 0.946 61.995 61.300 -0.419 0.000 1.363 214 I CB -0.365 37.441 38.000 -0.323 0.000 1.051 214 I HN 0.230 nan 8.210 nan 0.000 0.413 215 L N 0.173 121.254 121.223 -0.236 0.000 2.083 215 L HA -0.174 4.160 4.340 -0.010 0.000 0.209 215 L C 2.611 179.420 176.870 -0.101 0.000 1.083 215 L CA 1.464 56.229 54.840 -0.125 0.000 0.752 215 L CB -0.815 41.223 42.059 -0.034 0.000 0.899 215 L HN 0.252 nan 8.230 nan 0.000 0.433 216 T N -0.820 113.662 114.554 -0.121 0.000 2.881 216 T HA -0.118 4.225 4.350 -0.010 0.000 0.270 216 T C 1.063 175.751 174.700 -0.020 0.000 1.068 216 T CA 0.875 62.937 62.100 -0.063 0.000 1.131 216 T CB -0.090 68.746 68.868 -0.052 0.000 0.871 216 T HN 0.254 nan 8.240 nan 0.000 0.479 220 Y N 0.530 120.979 120.300 0.249 0.000 2.053 220 Y HA -0.213 4.332 4.550 -0.008 0.000 0.277 220 Y C 1.949 177.985 175.900 0.227 0.000 1.159 220 Y CA 2.460 60.719 58.100 0.265 0.000 1.125 220 Y CB -0.382 38.339 38.460 0.436 0.000 0.969 220 Y HN 0.052 nan 8.280 nan 0.000 0.492 221 F N -0.683 119.481 119.950 0.356 0.000 2.269 221 F HA -0.212 4.308 4.527 -0.011 0.000 0.301 221 F C 2.485 178.387 175.800 0.171 0.000 1.082 221 F CA 1.393 59.550 58.000 0.261 0.000 1.360 221 F CB -0.952 38.236 39.000 0.313 0.000 1.041 221 F HN -0.096 nan 8.300 nan 0.000 0.512 222 S N 0.092 115.973 115.700 0.302 0.000 2.348 222 S HA -0.218 4.246 4.470 -0.010 0.000 0.221 222 S C 1.774 176.439 174.600 0.109 0.000 1.033 222 S CA 1.623 59.928 58.200 0.175 0.000 1.010 222 S CB -0.696 62.583 63.200 0.132 0.000 0.891 222 S HN 0.489 nan 8.310 nan 0.000 0.442 223 N N 1.157 119.907 118.700 0.083 0.000 2.036 223 N HA -0.116 4.618 4.740 -0.010 0.000 0.195 223 N C 1.700 177.230 175.510 0.034 0.000 1.037 223 N CA 1.632 54.707 53.050 0.041 0.000 0.855 223 N CB -0.412 38.086 38.487 0.017 0.000 1.033 223 N HN 0.305 nan 8.380 nan 0.000 0.423 224 I N 1.368 121.953 120.570 0.024 0.000 2.264 224 I HA -0.260 3.904 4.170 -0.010 0.000 0.248 224 I C 2.154 178.280 176.117 0.016 0.000 1.111 224 I CA 1.250 62.538 61.300 -0.021 0.000 1.382 224 I CB -0.309 37.610 38.000 -0.135 0.000 1.060 224 I HN 0.244 nan 8.210 nan 0.000 0.418 225 E N 0.407 120.644 120.200 0.062 0.000 2.077 225 E HA -0.275 4.068 4.350 -0.010 0.000 0.193 225 E C 2.049 178.677 176.600 0.046 0.000 0.989 225 E CA 1.290 57.733 56.400 0.071 0.000 0.800 225 E CB -0.060 29.702 29.700 0.104 0.000 0.746 225 E HN 0.350 nan 8.360 nan 0.000 0.452 226 E N 1.283 121.508 120.200 0.042 0.000 2.106 226 E HA -0.139 4.205 4.350 -0.010 0.000 0.192 226 E C 1.696 178.307 176.600 0.019 0.000 0.984 226 E CA 1.193 57.610 56.400 0.029 0.000 0.806 226 E CB 0.103 29.819 29.700 0.026 0.000 0.750 226 E HN 0.065 nan 8.360 nan 0.000 0.458 227 K N -0.229 120.179 120.400 0.015 0.000 2.097 227 K HA -0.087 4.227 4.320 -0.010 0.000 0.206 227 K C 2.159 178.762 176.600 0.006 0.000 1.049 227 K CA 1.325 57.616 56.287 0.007 0.000 0.933 227 K CB -0.169 32.331 32.500 -0.001 0.000 0.717 227 K HN 0.197 nan 8.250 nan 0.000 0.442 228 I N 1.250 121.826 120.570 0.010 0.000 2.142 228 I HA -0.305 3.859 4.170 -0.010 0.000 0.240 228 I C 2.182 178.306 176.117 0.013 0.000 1.078 228 I CA 1.440 62.746 61.300 0.011 0.000 1.343 228 I CB -0.130 37.880 38.000 0.017 0.000 1.046 228 I HN 0.072 nan 8.210 nan 0.000 0.405 229 K N 0.572 120.983 120.400 0.018 0.000 2.063 229 K HA -0.150 4.164 4.320 -0.010 0.000 0.208 229 K C 2.081 178.688 176.600 0.012 0.000 1.048 229 K CA 1.334 57.631 56.287 0.016 0.000 0.928 229 K CB -0.219 32.293 32.500 0.020 0.000 0.713 229 K HN 0.254 nan 8.250 nan 0.000 0.442 230 L N 0.805 122.035 121.223 0.011 0.000 2.042 230 L HA -0.226 4.108 4.340 -0.010 0.000 0.210 230 L C 2.481 179.354 176.870 0.006 0.000 1.076 230 L CA 1.342 56.187 54.840 0.008 0.000 0.749 230 L CB -0.316 41.747 42.059 0.007 0.000 0.893 230 L HN 0.160 nan 8.230 nan 0.000 0.432 231 K N 0.358 120.761 120.400 0.006 0.000 2.147 231 K HA -0.156 4.158 4.320 -0.010 0.000 0.205 231 K C 1.798 178.400 176.600 0.005 0.000 1.049 231 K CA 1.147 57.436 56.287 0.004 0.000 0.936 231 K CB 0.140 32.641 32.500 0.002 0.000 0.722 231 K HN 0.153 nan 8.250 nan 0.000 0.446 232 K N 0.329 120.733 120.400 0.007 0.000 2.487 232 K HA 0.054 4.368 4.320 -0.010 0.000 0.192 232 K C 1.463 178.067 176.600 0.007 0.000 1.027 232 K CA 0.089 56.380 56.287 0.008 0.000 1.054 232 K CB 0.162 32.668 32.500 0.010 0.000 0.824 232 K HN 0.164 nan 8.250 nan 0.000 0.510 233 I N 1.539 122.113 120.570 0.006 0.000 2.142 233 I HA -0.202 3.962 4.170 -0.010 0.000 0.240 233 I C -0.826 175.294 176.117 0.005 0.000 1.078 233 I CA 1.099 62.402 61.300 0.006 0.000 1.343 233 I CB -0.975 37.029 38.000 0.006 0.000 1.046 233 I HN 0.052 nan 8.210 nan 0.000 0.405 234 P HA -0.086 nan 4.420 nan 0.000 0.226 234 P C -0.066 177.236 177.300 0.004 0.000 1.146 234 P CA 0.927 64.029 63.100 0.004 0.000 0.773 234 P CB -0.274 31.428 31.700 0.003 0.000 0.772 235 L N 0.000 121.226 121.223 0.005 0.000 2.949 235 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 235 L CA 0.000 54.843 54.840 0.005 0.000 0.813 235 L CB 0.000 42.062 42.059 0.005 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502