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 2zzd_1_J DATA FIRST_RESID 7 DATA SEQUENCE KPVWDRTHHA KMATGIGDPQ CFKGMAGKSK FNVGDRVRIK DLPDLFYTRT DATA SEQUENCE MTYTRGATGT IVRLVYESPA AEDEAFGNEE NVEWFYSIVF AQKDLWPEYS DATA SEQUENCE DTFANDTLET EIPERYLEKA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.550 176.600 -0.083 0.000 0.988 7 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 7 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 8 P HA 0.206 nan 4.420 nan 0.000 0.271 8 P C -1.230 175.830 177.300 -0.400 0.000 1.218 8 P CA -0.693 62.221 63.100 -0.310 0.000 0.780 8 P CB 0.752 32.194 31.700 -0.431 0.000 0.901 9 V N 2.041 121.679 119.914 -0.461 0.000 2.459 9 V HA 0.311 4.432 4.120 0.000 0.000 0.295 9 V C -0.691 175.082 176.094 -0.535 0.000 1.029 9 V CA -0.597 61.493 62.300 -0.350 0.000 0.874 9 V CB 1.111 32.838 31.823 -0.161 0.000 0.985 9 V HN 0.568 nan 8.190 nan 0.000 0.438 10 W N 2.059 123.361 121.300 0.004 0.000 2.390 10 W HA 0.419 5.079 4.660 0.000 0.000 0.312 10 W C 0.242 176.770 176.519 0.015 0.000 1.123 10 W CA -0.455 56.894 57.345 0.006 0.000 1.202 10 W CB 0.746 30.208 29.460 0.004 0.000 1.251 10 W HN 0.460 nan 8.180 nan 0.000 0.511 11 D N 3.334 123.859 120.400 0.209 0.000 2.374 11 D HA 0.097 4.737 4.640 0.000 0.000 0.240 11 D C 0.783 177.199 176.300 0.194 0.000 1.229 11 D CA 0.048 54.142 54.000 0.156 0.000 0.895 11 D CB 0.662 41.533 40.800 0.117 0.000 1.046 11 D HN 0.433 nan 8.370 nan 0.000 0.498 12 R N 1.754 122.350 120.500 0.160 0.000 2.334 12 R HA 0.039 4.379 4.340 0.000 0.000 0.220 12 R C 1.319 177.688 176.300 0.115 0.000 0.917 12 R CA 0.376 56.557 56.100 0.135 0.000 1.073 12 R CB 0.250 30.613 30.300 0.105 0.000 1.056 12 R HN 0.401 nan 8.270 nan 0.000 0.506 13 T N -3.877 110.750 114.554 0.121 0.000 2.971 13 T HA -0.024 4.326 4.350 0.000 0.000 0.252 13 T C 1.557 176.314 174.700 0.095 0.000 1.022 13 T CA 0.016 62.169 62.100 0.088 0.000 0.980 13 T CB -0.057 68.847 68.868 0.059 0.000 1.044 13 T HN 0.223 nan 8.240 nan 0.000 0.501 14 H N 1.431 120.544 119.070 0.072 0.000 2.289 14 H HA -0.207 4.350 4.556 0.000 0.000 0.296 14 H C 2.227 177.599 175.328 0.073 0.000 1.091 14 H CA 2.592 58.682 56.048 0.071 0.000 1.274 14 H CB -0.658 29.161 29.762 0.095 0.000 1.364 14 H HN 0.558 nan 8.280 nan 0.000 0.490 15 H N -0.301 118.723 119.070 -0.076 0.000 2.321 15 H HA -0.037 4.519 4.556 0.001 0.000 0.300 15 H C 2.230 177.459 175.328 -0.164 0.000 1.087 15 H CA 2.044 58.012 56.048 -0.134 0.000 1.319 15 H CB -0.630 29.142 29.762 0.016 0.000 1.379 15 H HN 0.477 nan 8.280 nan 0.000 0.501 16 A N 0.774 123.534 122.820 -0.100 0.000 1.902 16 A HA -0.160 4.161 4.320 0.000 0.000 0.217 16 A C 2.260 179.729 177.584 -0.192 0.000 1.181 16 A CA 1.721 53.671 52.037 -0.146 0.000 0.623 16 A CB -0.359 18.616 19.000 -0.041 0.000 0.818 16 A HN 0.484 nan 8.150 nan 0.000 0.443 17 K N -1.132 119.166 120.400 -0.170 0.000 2.097 17 K HA -0.092 4.228 4.320 0.000 0.000 0.206 17 K C 2.121 178.585 176.600 -0.228 0.000 1.049 17 K CA 1.603 57.793 56.287 -0.161 0.000 0.933 17 K CB -0.233 32.199 32.500 -0.112 0.000 0.717 17 K HN 0.654 nan 8.250 nan 0.000 0.442 18 M N -0.195 119.193 119.600 -0.353 0.000 2.236 18 M HA -0.034 4.446 4.480 0.000 0.000 0.266 18 M C 1.805 177.871 176.300 -0.389 0.000 1.070 18 M CA 1.473 56.542 55.300 -0.385 0.000 1.137 18 M CB 0.177 32.463 32.600 -0.524 0.000 1.378 18 M HN 0.098 nan 8.290 nan 0.000 0.426 19 A N -0.522 122.021 122.820 -0.461 0.000 2.197 19 A HA 0.188 4.508 4.320 0.000 0.000 0.210 19 A C 0.867 178.285 177.584 -0.276 0.000 1.180 19 A CA 0.116 51.898 52.037 -0.425 0.000 0.846 19 A CB -0.460 18.181 19.000 -0.597 0.000 0.884 19 A HN 0.408 nan 8.150 nan 0.000 0.487 20 T N 0.772 115.190 114.554 -0.227 0.000 2.866 20 T HA 0.372 4.722 4.350 0.000 0.000 0.293 20 T C 1.438 176.063 174.700 -0.125 0.000 1.005 20 T CA 1.343 63.354 62.100 -0.149 0.000 1.162 20 T CB 0.402 69.201 68.868 -0.116 0.000 0.968 20 T HN 1.356 nan 8.240 nan 0.000 0.530 21 G N 2.748 111.487 108.800 -0.102 0.000 2.184 21 G HA2 -0.272 3.688 3.960 0.000 0.000 0.264 21 G HA3 -0.272 3.688 3.960 0.000 0.000 0.264 21 G C 0.730 175.576 174.900 -0.090 0.000 0.975 21 G CA 0.563 45.614 45.100 -0.083 0.000 0.642 21 G HN 0.708 nan 8.290 nan 0.000 0.536 22 I N -0.267 120.231 120.570 -0.120 0.000 3.673 22 I HA 0.529 4.699 4.170 0.000 0.000 0.281 22 I C 1.469 177.507 176.117 -0.131 0.000 1.182 22 I CA 0.810 62.034 61.300 -0.126 0.000 1.391 22 I CB 0.604 38.508 38.000 -0.160 0.000 1.383 22 I HN 1.058 nan 8.210 nan 0.000 0.456 23 G N 1.517 110.220 108.800 -0.162 0.000 2.612 23 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 23 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 23 G C -1.710 173.076 174.900 -0.189 0.000 1.274 23 G CA -0.617 44.395 45.100 -0.147 0.000 0.849 23 G HN 0.194 nan 8.290 nan 0.000 0.595 24 D N 0.163 120.481 120.400 -0.137 0.000 2.629 24 D HA 0.637 5.278 4.640 0.000 0.000 0.250 24 D C -0.904 175.320 176.300 -0.127 0.000 1.126 24 D CA -1.671 52.267 54.000 -0.103 0.000 0.852 24 D CB 1.976 42.792 40.800 0.026 0.000 1.335 24 D HN 0.224 nan 8.370 nan 0.000 0.518 25 P HA 0.069 nan 4.420 nan 0.000 0.257 25 P C 0.558 177.828 177.300 -0.048 0.000 1.325 25 P CA 0.153 63.226 63.100 -0.045 0.000 0.850 25 P CB 0.694 32.229 31.700 -0.275 0.000 1.324 26 Q N 0.224 119.954 119.800 -0.117 0.000 2.181 26 Q HA -0.153 4.188 4.340 0.000 0.000 0.205 26 Q C 2.276 178.177 176.000 -0.166 0.000 0.980 26 Q CA 2.092 57.833 55.803 -0.103 0.000 0.862 26 Q CB -1.351 27.329 28.738 -0.096 0.000 0.905 26 Q HN 0.538 nan 8.270 nan 0.000 0.429 27 C N -1.410 117.693 119.300 -0.327 0.000 2.449 27 C HA 0.023 4.484 4.460 0.000 0.000 0.283 27 C C 1.552 176.234 174.990 -0.513 0.000 1.453 27 C CA -0.266 58.467 59.018 -0.475 0.000 1.779 27 C CB -1.353 25.982 27.740 -0.674 0.000 1.779 27 C HN 0.264 nan 8.230 nan 0.000 0.546 28 F N 0.849 120.749 119.950 -0.083 0.000 2.695 28 F HA 0.335 4.862 4.527 0.000 0.000 0.303 28 F C 1.293 177.029 175.800 -0.107 0.000 1.091 28 F CA -0.583 57.371 58.000 -0.077 0.000 1.300 28 F CB -0.374 38.581 39.000 -0.075 0.000 1.071 28 F HN 0.086 nan 8.300 nan 0.000 0.578 29 K N 0.726 121.137 120.400 0.018 0.000 2.511 29 K HA 0.228 4.549 4.320 0.000 0.000 0.280 29 K C 1.367 177.953 176.600 -0.023 0.000 1.008 29 K CA 1.177 57.446 56.287 -0.029 0.000 1.050 29 K CB 0.053 32.544 32.500 -0.016 0.000 0.889 29 K HN 0.454 nan 8.250 nan 0.000 0.484 30 G N 3.782 112.552 108.800 -0.050 0.000 2.205 30 G HA2 -0.305 3.655 3.960 0.000 0.000 0.261 30 G HA3 -0.305 3.655 3.960 0.000 0.000 0.261 30 G C 0.707 175.609 174.900 0.004 0.000 0.980 30 G CA 0.574 45.678 45.100 0.006 0.000 0.632 30 G HN 0.659 nan 8.290 nan 0.000 0.533 31 M N 0.348 119.938 119.600 -0.017 0.000 2.558 31 M HA 0.338 4.818 4.480 0.000 0.000 0.255 31 M C 2.566 178.859 176.300 -0.012 0.000 1.113 31 M CA 1.254 56.564 55.300 0.016 0.000 1.097 31 M CB 0.167 32.812 32.600 0.076 0.000 1.426 31 M HN 0.443 nan 8.290 nan 0.000 0.488 32 A N 0.462 123.219 122.820 -0.105 0.000 2.132 32 A HA 0.475 4.795 4.320 0.000 0.000 0.213 32 A C 1.372 179.013 177.584 0.095 0.000 1.154 32 A CA 0.804 52.789 52.037 -0.087 0.000 0.753 32 A CB -0.452 18.297 19.000 -0.420 0.000 0.826 32 A HN 0.533 nan 8.150 nan 0.000 0.469 33 G N -0.285 108.598 108.800 0.140 0.000 2.593 33 G HA2 -0.256 3.705 3.960 0.000 0.000 0.237 33 G HA3 -0.256 3.705 3.960 0.000 0.000 0.237 33 G C -0.047 175.068 174.900 0.359 0.000 1.312 33 G CA 0.003 45.222 45.100 0.199 0.000 0.896 33 G HN 0.702 nan 8.290 nan 0.000 0.574 34 K N 0.709 121.252 120.400 0.238 0.000 2.368 34 K HA 0.473 4.793 4.320 0.000 0.000 0.282 34 K C 1.207 177.906 176.600 0.165 0.000 1.035 34 K CA 0.408 56.804 56.287 0.182 0.000 0.973 34 K CB 0.192 32.734 32.500 0.070 0.000 0.957 34 K HN 1.079 nan 8.250 nan 0.000 0.474 35 S N 3.130 118.790 115.700 -0.067 0.000 2.562 35 S HA 0.029 4.499 4.470 0.000 0.000 0.281 35 S C 0.909 175.452 174.600 -0.096 0.000 1.333 35 S CA -0.385 57.673 58.200 -0.236 0.000 1.052 35 S CB 1.539 64.231 63.200 -0.847 0.000 0.884 35 S HN 0.837 nan 8.310 nan 0.000 0.506 36 K N 1.081 121.449 120.400 -0.053 0.000 2.228 36 K HA 0.123 4.443 4.320 0.000 0.000 0.202 36 K C -0.664 175.517 176.600 -0.699 0.000 1.051 36 K CA 0.626 56.672 56.287 -0.400 0.000 0.960 36 K CB 0.017 32.186 32.500 -0.551 0.000 0.743 36 K HN 0.670 nan 8.250 nan 0.000 0.458 37 F N -0.239 119.697 119.950 -0.024 0.000 2.598 37 F HA 0.377 4.905 4.527 0.000 0.000 0.327 37 F C -0.380 175.404 175.800 -0.026 0.000 1.057 37 F CA -1.091 56.839 58.000 -0.116 0.000 0.957 37 F CB 1.655 40.423 39.000 -0.387 0.000 1.278 37 F HN -0.153 nan 8.300 nan 0.000 0.484 38 N N -1.095 117.692 118.700 0.145 0.000 2.380 38 N HA 0.581 5.321 4.740 0.000 0.000 0.290 38 N C -1.680 173.861 175.510 0.053 0.000 1.236 38 N CA -1.004 52.083 53.050 0.061 0.000 0.780 38 N CB 1.977 40.467 38.487 0.004 0.000 1.438 38 N HN 0.185 nan 8.380 nan 0.000 0.491 39 V N 1.052 120.981 119.914 0.025 0.000 2.617 39 V HA 0.214 4.335 4.120 0.000 0.000 0.304 39 V C 1.382 177.471 176.094 -0.008 0.000 1.040 39 V CA 1.845 64.152 62.300 0.011 0.000 1.149 39 V CB 0.168 31.991 31.823 0.001 0.000 0.914 39 V HN 1.072 nan 8.190 nan 0.000 0.487 40 G N 3.871 112.655 108.800 -0.026 0.000 2.254 40 G HA2 -0.183 3.777 3.960 0.000 0.000 0.225 40 G HA3 -0.183 3.777 3.960 0.000 0.000 0.225 40 G C -0.019 174.852 174.900 -0.048 0.000 1.003 40 G CA -0.001 45.078 45.100 -0.035 0.000 0.622 40 G HN 0.662 nan 8.290 nan 0.000 0.507 41 D N 1.393 121.765 120.400 -0.046 0.000 2.414 41 D HA 0.417 5.058 4.640 0.000 0.000 0.242 41 D C 0.847 177.070 176.300 -0.128 0.000 1.129 41 D CA 0.147 54.114 54.000 -0.056 0.000 0.885 41 D CB 0.503 41.301 40.800 -0.002 0.000 1.198 41 D HN 0.165 nan 8.370 nan 0.000 0.437 42 R N 1.156 121.587 120.500 -0.115 0.000 2.254 42 R HA 0.421 4.761 4.340 0.000 0.000 0.318 42 R C -0.395 175.784 176.300 -0.202 0.000 1.031 42 R CA -0.638 55.373 56.100 -0.149 0.000 0.905 42 R CB 0.980 31.223 30.300 -0.095 0.000 1.050 42 R HN 0.287 nan 8.270 nan 0.000 0.456 43 V N -0.019 119.730 119.914 -0.276 0.000 2.876 43 V HA 0.633 4.753 4.120 0.000 0.000 0.312 43 V C -0.221 175.744 176.094 -0.216 0.000 1.085 43 V CA -1.275 60.821 62.300 -0.341 0.000 0.945 43 V CB 2.548 33.997 31.823 -0.623 0.000 1.017 43 V HN 0.709 nan 8.190 nan 0.000 0.428 44 R N 2.816 123.220 120.500 -0.159 0.000 2.532 44 R HA 0.644 4.985 4.340 0.000 0.000 0.295 44 R C -1.033 175.234 176.300 -0.055 0.000 0.968 44 R CA -0.915 55.145 56.100 -0.066 0.000 0.916 44 R CB 1.506 31.779 30.300 -0.045 0.000 1.124 44 R HN 0.768 nan 8.270 nan 0.000 0.463 45 I N 4.520 125.092 120.570 0.004 0.000 2.337 45 I HA 0.146 4.317 4.170 0.000 0.000 0.291 45 I C 0.322 176.454 176.117 0.026 0.000 1.046 45 I CA -0.215 61.096 61.300 0.019 0.000 1.324 45 I CB 0.775 38.783 38.000 0.014 0.000 1.409 45 I HN 0.524 nan 8.210 nan 0.000 0.494 46 K N 4.068 124.504 120.400 0.061 0.000 2.350 46 K HA 0.025 4.345 4.320 0.000 0.000 0.279 46 K C 0.075 176.729 176.600 0.089 0.000 1.027 46 K CA -0.257 56.059 56.287 0.048 0.000 0.969 46 K CB 0.669 33.178 32.500 0.014 0.000 0.954 46 K HN 0.351 nan 8.250 nan 0.000 0.474 47 D N 4.242 124.664 120.400 0.038 0.000 2.619 47 D HA 0.095 4.736 4.640 0.000 0.000 0.224 47 D C -0.389 175.932 176.300 0.036 0.000 1.133 47 D CA -0.193 53.830 54.000 0.038 0.000 1.017 47 D CB -0.259 40.543 40.800 0.002 0.000 1.077 47 D HN 0.307 nan 8.370 nan 0.000 0.503 48 L N 2.049 123.315 121.223 0.071 0.000 2.452 48 L HA 0.293 4.633 4.340 0.000 0.000 0.267 48 L C -1.512 175.374 176.870 0.025 0.000 1.188 48 L CA -1.751 53.087 54.840 -0.003 0.000 0.821 48 L CB -0.026 41.943 42.059 -0.149 0.000 1.102 48 L HN 0.150 nan 8.230 nan 0.000 0.470 49 P HA -0.044 nan 4.420 nan 0.000 0.265 49 P C -0.576 176.724 177.300 0.001 0.000 1.187 49 P CA 0.122 63.206 63.100 -0.026 0.000 0.766 49 P CB 0.368 32.034 31.700 -0.056 0.000 0.820 50 D N 1.807 122.201 120.400 -0.009 0.000 2.501 50 D HA 0.062 4.702 4.640 0.000 0.000 0.224 50 D C 0.210 176.507 176.300 -0.006 0.000 1.202 50 D CA -0.348 53.662 54.000 0.017 0.000 0.829 50 D CB -0.585 40.224 40.800 0.016 0.000 1.023 50 D HN 0.079 nan 8.370 nan 0.000 0.499 51 L N 0.932 122.088 121.223 -0.113 0.000 2.578 51 L HA 0.058 4.398 4.340 0.000 0.000 0.279 51 L C 0.365 177.138 176.870 -0.162 0.000 1.227 51 L CA 0.784 55.440 54.840 -0.306 0.000 0.900 51 L CB -0.553 41.141 42.059 -0.608 0.000 1.144 51 L HN 0.072 nan 8.230 nan 0.000 0.496 52 F N 2.091 122.121 119.950 0.133 0.000 2.568 52 F HA -0.334 4.193 4.527 0.000 0.000 0.650 52 F C 0.015 176.055 175.800 0.400 0.000 0.492 52 F CA 1.839 59.973 58.000 0.223 0.000 0.801 52 F CB -1.924 37.179 39.000 0.171 0.000 1.661 52 F HN 0.620 nan 8.300 nan 0.000 0.261 53 Y N -0.904 119.612 120.300 0.360 0.000 2.573 53 Y HA 0.499 5.049 4.550 0.000 0.000 0.328 53 Y C -0.415 175.616 175.900 0.217 0.000 1.170 53 Y CA -0.574 57.704 58.100 0.296 0.000 1.078 53 Y CB 1.811 40.522 38.460 0.419 0.000 1.341 53 Y HN 0.157 nan 8.280 nan 0.000 0.459 54 T N 4.271 118.558 114.554 -0.445 0.000 3.003 54 T HA 0.453 4.803 4.350 0.000 0.000 0.354 54 T C -0.928 173.450 174.700 -0.537 0.000 1.651 54 T CA -0.635 61.261 62.100 -0.340 0.000 1.103 54 T CB 1.105 69.914 68.868 -0.098 0.000 1.450 54 T HN 0.769 nan 8.240 nan 0.000 0.484 55 R N 1.480 121.758 120.500 -0.370 0.000 2.596 55 R HA 0.233 4.573 4.340 0.000 0.000 0.369 55 R C -0.343 175.794 176.300 -0.271 0.000 1.042 55 R CA -0.228 55.706 56.100 -0.278 0.000 1.120 55 R CB 0.941 31.154 30.300 -0.144 0.000 1.353 55 R HN 0.469 nan 8.270 nan 0.000 0.564 56 T N 2.221 116.533 114.554 -0.404 0.000 2.929 56 T HA 0.278 4.628 4.350 0.000 0.000 0.331 56 T C 0.016 174.459 174.700 -0.429 0.000 1.120 56 T CA -0.571 61.197 62.100 -0.553 0.000 0.973 56 T CB 0.530 68.701 68.868 -1.161 0.000 1.036 56 T HN -0.068 nan 8.240 nan 0.000 0.502 57 M N 2.035 121.384 119.600 -0.418 0.000 2.240 57 M HA 0.007 4.487 4.480 0.000 0.000 0.346 57 M C 1.959 178.009 176.300 -0.416 0.000 1.236 57 M CA 0.607 55.648 55.300 -0.431 0.000 0.986 57 M CB -0.218 31.948 32.600 -0.723 0.000 1.786 57 M HN 0.419 nan 8.290 nan 0.000 0.457 58 T N 1.832 116.261 114.554 -0.208 0.000 2.759 58 T HA -0.201 4.149 4.350 0.000 0.000 0.269 58 T C 1.364 175.993 174.700 -0.119 0.000 1.042 58 T CA 2.039 64.066 62.100 -0.121 0.000 1.140 58 T CB -0.584 68.275 68.868 -0.016 0.000 0.864 58 T HN 0.770 nan 8.240 nan 0.000 0.455 59 Y N 2.325 122.574 120.300 -0.085 0.000 2.483 59 Y HA -0.049 4.501 4.550 0.000 0.000 0.291 59 Y C 2.263 177.939 175.900 -0.375 0.000 1.143 59 Y CA 1.032 59.038 58.100 -0.156 0.000 1.289 59 Y CB -1.476 37.000 38.460 0.027 0.000 0.983 59 Y HN 0.254 nan 8.280 nan 0.000 0.556 60 T N -2.679 111.531 114.554 -0.574 0.000 3.044 60 T HA 0.195 4.545 4.350 0.000 0.000 0.250 60 T C 0.729 175.205 174.700 -0.373 0.000 1.081 60 T CA -0.485 61.239 62.100 -0.626 0.000 1.040 60 T CB -0.152 68.295 68.868 -0.702 0.000 0.962 60 T HN 0.019 nan 8.240 nan 0.000 0.506 61 R N 1.817 122.165 120.500 -0.254 0.000 2.502 61 R HA 0.375 4.715 4.340 0.000 0.000 0.292 61 R C 1.662 177.894 176.300 -0.112 0.000 0.998 61 R CA 0.625 56.640 56.100 -0.141 0.000 1.056 61 R CB -0.929 29.315 30.300 -0.093 0.000 0.939 61 R HN 0.598 nan 8.270 nan 0.000 0.411 62 G N 0.610 109.368 108.800 -0.070 0.000 2.179 62 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 62 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 62 G C 0.307 175.174 174.900 -0.055 0.000 0.977 62 G CA 0.296 45.364 45.100 -0.053 0.000 0.641 62 G HN 0.907 nan 8.290 nan 0.000 0.533 63 A N -0.362 122.411 122.820 -0.078 0.000 2.286 63 A HA 0.808 5.128 4.320 0.000 0.000 0.286 63 A C 0.428 178.084 177.584 0.121 0.000 1.097 63 A CA 0.805 52.817 52.037 -0.041 0.000 0.821 63 A CB 0.844 19.711 19.000 -0.222 0.000 1.076 63 A HN 0.682 nan 8.150 nan 0.000 0.490 64 T N 0.378 115.013 114.554 0.136 0.000 2.823 64 T HA 0.681 5.031 4.350 0.000 0.000 0.279 64 T C 0.325 175.068 174.700 0.071 0.000 0.998 64 T CA 0.249 62.397 62.100 0.080 0.000 0.994 64 T CB 1.644 70.510 68.868 -0.004 0.000 0.960 64 T HN 1.166 nan 8.240 nan 0.000 0.448 65 G N 0.953 109.627 108.800 -0.210 0.000 2.866 65 G HA2 0.654 4.614 3.960 0.000 0.000 0.289 65 G HA3 0.654 4.614 3.960 0.000 0.000 0.289 65 G C -1.226 173.436 174.900 -0.396 0.000 1.396 65 G CA -0.644 44.139 45.100 -0.527 0.000 0.848 65 G HN 0.609 nan 8.290 nan 0.000 0.515 66 T N 0.918 115.245 114.554 -0.377 0.000 2.797 66 T HA 0.461 4.811 4.350 0.000 0.000 0.279 66 T C 0.202 174.756 174.700 -0.243 0.000 0.991 66 T CA -0.132 61.818 62.100 -0.250 0.000 0.979 66 T CB 1.260 70.032 68.868 -0.160 0.000 0.943 66 T HN 0.348 nan 8.240 nan 0.000 0.444 67 I N 3.602 124.052 120.570 -0.200 0.000 2.533 67 I HA 0.075 4.245 4.170 0.000 0.000 0.284 67 I C 1.403 177.483 176.117 -0.061 0.000 1.109 67 I CA -0.027 61.197 61.300 -0.126 0.000 1.412 67 I CB 0.990 38.932 38.000 -0.096 0.000 1.396 67 I HN 0.540 nan 8.210 nan 0.000 0.543 68 V N 2.983 122.876 119.914 -0.035 0.000 3.605 68 V HA 0.408 4.528 4.120 0.000 0.000 0.284 68 V C 0.489 176.590 176.094 0.012 0.000 1.386 68 V CA -0.067 62.224 62.300 -0.016 0.000 1.053 68 V CB -0.091 31.719 31.823 -0.022 0.000 0.857 68 V HN 0.875 nan 8.190 nan 0.000 0.436 69 R N -0.164 120.357 120.500 0.035 0.000 2.644 69 R HA 0.490 4.830 4.340 0.000 0.000 0.257 69 R C -2.398 173.926 176.300 0.040 0.000 1.082 69 R CA -0.752 55.369 56.100 0.036 0.000 0.927 69 R CB 1.689 32.010 30.300 0.035 0.000 1.258 69 R HN 0.204 nan 8.270 nan 0.000 0.459 70 L N 5.250 126.468 121.223 -0.009 0.000 2.270 70 L HA 0.210 4.550 4.340 0.000 0.000 0.286 70 L C 1.370 178.254 176.870 0.023 0.000 1.059 70 L CA 0.033 54.812 54.840 -0.102 0.000 0.839 70 L CB 1.535 43.414 42.059 -0.299 0.000 1.221 70 L HN 0.669 nan 8.230 nan 0.000 0.431 71 V N 2.493 122.373 119.914 -0.057 0.000 2.379 71 V HA 0.056 4.176 4.120 0.000 0.000 0.245 71 V C 0.239 176.357 176.094 0.040 0.000 1.044 71 V CA 1.102 63.362 62.300 -0.067 0.000 1.036 71 V CB -1.032 30.656 31.823 -0.226 0.000 0.664 71 V HN 0.705 nan 8.190 nan 0.000 0.453 72 Y N -2.264 118.147 120.300 0.185 0.000 2.972 72 Y HA 0.716 5.266 4.550 0.000 0.000 0.387 72 Y C -1.049 174.757 175.900 -0.156 0.000 1.212 72 Y CA -2.107 56.007 58.100 0.023 0.000 1.147 72 Y CB 0.258 38.685 38.460 -0.055 0.000 1.561 72 Y HN 0.086 nan 8.280 nan 0.000 0.454 73 E N 0.804 120.968 120.200 -0.061 0.000 2.212 73 E HA 0.703 5.053 4.350 0.000 0.000 0.268 73 E C -1.220 175.377 176.600 -0.005 0.000 0.902 73 E CA -0.984 55.260 56.400 -0.259 0.000 0.779 73 E CB 2.167 31.507 29.700 -0.601 0.000 1.172 73 E HN 0.717 nan 8.360 nan 0.000 0.409 74 S N 2.320 117.990 115.700 -0.051 0.000 2.578 74 S HA 0.419 4.889 4.470 0.000 0.000 0.272 74 S C -2.939 171.544 174.600 -0.195 0.000 1.145 74 S CA -1.295 56.704 58.200 -0.335 0.000 0.835 74 S CB 1.262 64.188 63.200 -0.456 0.000 1.104 74 S HN 0.124 nan 8.310 nan 0.000 0.458 75 P HA 0.369 nan 4.420 nan 0.000 0.272 75 P C -1.008 176.379 177.300 0.145 0.000 1.223 75 P CA -0.129 62.876 63.100 -0.158 0.000 0.784 75 P CB 0.407 31.957 31.700 -0.251 0.000 0.923 76 A N 2.317 125.273 122.820 0.226 0.000 2.407 76 A HA 0.402 4.723 4.320 0.000 0.000 0.248 76 A C 1.616 179.382 177.584 0.302 0.000 1.082 76 A CA 0.403 52.640 52.037 0.332 0.000 0.785 76 A CB -0.394 18.722 19.000 0.193 0.000 1.020 76 A HN 0.588 nan 8.150 nan 0.000 0.489 77 A N 1.205 124.242 122.820 0.362 0.000 1.978 77 A HA -0.115 4.205 4.320 0.000 0.000 0.220 77 A C 1.648 179.491 177.584 0.432 0.000 1.170 77 A CA 2.084 54.331 52.037 0.349 0.000 0.636 77 A CB -0.560 18.649 19.000 0.348 0.000 0.810 77 A HN 0.878 nan 8.150 nan 0.000 0.448 78 E N 0.281 120.718 120.200 0.394 0.000 2.209 78 E HA -0.144 4.207 4.350 0.000 0.000 0.196 78 E C 1.205 178.067 176.600 0.437 0.000 0.993 78 E CA 1.448 58.129 56.400 0.469 0.000 0.819 78 E CB -0.064 29.824 29.700 0.313 0.000 0.745 78 E HN 0.628 nan 8.360 nan 0.000 0.477 79 D N -0.654 119.928 120.400 0.304 0.000 2.490 79 D HA -0.042 4.599 4.640 0.000 0.000 0.244 79 D C 1.679 178.107 176.300 0.213 0.000 0.979 79 D CA 0.348 54.495 54.000 0.246 0.000 0.924 79 D CB -0.156 40.736 40.800 0.153 0.000 1.075 79 D HN 0.152 nan 8.370 nan 0.000 0.488 80 E N 0.997 121.293 120.200 0.158 0.000 2.118 80 E HA -0.146 4.205 4.350 0.000 0.000 0.195 80 E C 1.764 178.379 176.600 0.024 0.000 0.992 80 E CA 0.967 57.419 56.400 0.087 0.000 0.804 80 E CB 0.071 29.809 29.700 0.063 0.000 0.741 80 E HN 0.119 nan 8.360 nan 0.000 0.458 81 A N -0.532 122.285 122.820 -0.005 0.000 2.216 81 A HA -0.074 4.246 4.320 0.000 0.000 0.214 81 A C 1.043 178.269 177.584 -0.596 0.000 1.160 81 A CA 0.654 52.486 52.037 -0.343 0.000 0.725 81 A CB -0.203 18.414 19.000 -0.639 0.000 0.784 81 A HN 0.296 nan 8.150 nan 0.000 0.472 82 F N -1.353 118.578 119.950 -0.031 0.000 2.698 82 F HA 0.397 4.925 4.527 0.000 0.000 0.304 82 F C 1.551 177.363 175.800 0.020 0.000 1.108 82 F CA 0.250 58.239 58.000 -0.018 0.000 1.263 82 F CB 0.531 39.541 39.000 0.016 0.000 1.013 82 F HN 0.272 nan 8.300 nan 0.000 0.532 83 G N 0.936 109.798 108.800 0.103 0.000 2.143 83 G HA2 -0.324 3.636 3.960 0.000 0.000 0.248 83 G HA3 -0.324 3.636 3.960 0.000 0.000 0.248 83 G C -0.211 174.767 174.900 0.130 0.000 0.991 83 G CA -0.184 44.985 45.100 0.115 0.000 0.689 83 G HN 0.470 nan 8.290 nan 0.000 0.522 84 N N 0.544 119.328 118.700 0.140 0.000 2.546 84 N HA 0.491 5.231 4.740 0.000 0.000 0.238 84 N C 0.406 175.974 175.510 0.097 0.000 0.984 84 N CA -0.449 52.670 53.050 0.115 0.000 0.935 84 N CB 0.957 39.520 38.487 0.127 0.000 1.122 84 N HN 0.398 nan 8.380 nan 0.000 0.510 85 E N 1.099 121.354 120.200 0.092 0.000 2.603 85 E HA 0.008 4.358 4.350 0.000 0.000 0.211 85 E C 0.243 176.899 176.600 0.093 0.000 0.995 85 E CA 0.098 56.554 56.400 0.093 0.000 0.990 85 E CB 0.476 30.293 29.700 0.195 0.000 1.036 85 E HN 0.484 nan 8.360 nan 0.000 0.475 86 E N 0.962 121.206 120.200 0.074 0.000 2.204 86 E HA -0.079 4.271 4.350 0.000 0.000 0.194 86 E C -0.087 176.548 176.600 0.059 0.000 0.989 86 E CA 0.812 57.254 56.400 0.069 0.000 0.824 86 E CB 0.009 29.740 29.700 0.050 0.000 0.756 86 E HN 0.195 nan 8.360 nan 0.000 0.477 87 N N -0.333 118.393 118.700 0.043 0.000 2.400 87 N HA 0.397 5.137 4.740 0.000 0.000 0.288 87 N C -1.515 173.999 175.510 0.007 0.000 1.024 87 N CA -0.480 52.591 53.050 0.034 0.000 0.894 87 N CB 2.362 40.872 38.487 0.038 0.000 1.173 87 N HN -0.204 nan 8.380 nan 0.000 0.487 88 V N 1.620 121.537 119.914 0.005 0.000 2.604 88 V HA 0.434 4.554 4.120 0.000 0.000 0.305 88 V C -0.273 175.822 176.094 0.001 0.000 1.043 88 V CA -0.621 61.658 62.300 -0.035 0.000 0.888 88 V CB 1.575 33.372 31.823 -0.044 0.000 0.995 88 V HN 0.795 nan 8.190 nan 0.000 0.429 89 E N 2.345 122.575 120.200 0.050 0.000 2.416 89 E HA 0.459 4.809 4.350 0.000 0.000 0.273 89 E C -1.600 175.069 176.600 0.116 0.000 0.935 89 E CA -1.095 55.357 56.400 0.086 0.000 0.784 89 E CB 1.555 31.331 29.700 0.127 0.000 1.301 89 E HN 0.463 nan 8.360 nan 0.000 0.454 90 W N 0.771 122.150 121.300 0.132 0.000 2.216 90 W HA 0.306 4.967 4.660 0.000 0.000 0.326 90 W C -0.564 175.916 176.519 -0.066 0.000 1.319 90 W CA -0.123 57.218 57.345 -0.006 0.000 1.213 90 W CB 0.520 29.859 29.460 -0.201 0.000 1.171 90 W HN 0.334 nan 8.180 nan 0.000 0.557 91 F N 2.647 122.506 119.950 -0.152 0.000 2.443 91 F HA 0.413 4.940 4.527 0.000 0.000 0.335 91 F C -0.540 175.024 175.800 -0.394 0.000 1.104 91 F CA -1.368 56.497 58.000 -0.225 0.000 1.013 91 F CB 0.811 39.531 39.000 -0.468 0.000 1.136 91 F HN 0.120 nan 8.300 nan 0.000 0.470 92 Y N 0.353 120.692 120.300 0.066 0.000 2.446 92 Y HA 0.422 4.972 4.550 0.000 0.000 0.345 92 Y C 0.063 175.951 175.900 -0.020 0.000 0.984 92 Y CA -1.011 57.095 58.100 0.010 0.000 1.058 92 Y CB 2.148 40.588 38.460 -0.033 0.000 1.220 92 Y HN 0.410 nan 8.280 nan 0.000 0.455 93 S N 3.640 119.410 115.700 0.116 0.000 2.475 93 S HA 0.635 5.105 4.470 0.000 0.000 0.281 93 S C -0.739 173.861 174.600 0.000 0.000 1.198 93 S CA -0.378 57.859 58.200 0.061 0.000 1.063 93 S CB -0.219 63.011 63.200 0.050 0.000 0.972 93 S HN 0.513 nan 8.310 nan 0.000 0.486 94 I N 4.529 125.060 120.570 -0.065 0.000 2.474 94 I HA 0.438 4.608 4.170 0.000 0.000 0.294 94 I C -0.765 175.157 176.117 -0.325 0.000 1.005 94 I CA -0.962 60.179 61.300 -0.265 0.000 1.113 94 I CB 2.172 39.911 38.000 -0.434 0.000 1.289 94 I HN 0.250 nan 8.210 nan 0.000 0.436 95 V N 6.313 126.004 119.914 -0.372 0.000 2.370 95 V HA 0.419 4.539 4.120 0.000 0.000 0.283 95 V C -0.575 175.294 176.094 -0.375 0.000 1.023 95 V CA -0.416 61.739 62.300 -0.242 0.000 0.857 95 V CB 1.217 32.974 31.823 -0.111 0.000 0.985 95 V HN 0.365 nan 8.190 nan 0.000 0.443 96 F N 2.517 122.439 119.950 -0.047 0.000 2.480 96 F HA 0.748 5.275 4.527 0.001 0.000 0.329 96 F C 0.652 176.399 175.800 -0.088 0.000 1.091 96 F CA -0.723 57.229 58.000 -0.079 0.000 0.972 96 F CB 1.560 40.502 39.000 -0.098 0.000 1.150 96 F HN 0.521 nan 8.300 nan 0.000 0.467 97 A N 2.483 125.359 122.820 0.093 0.000 2.366 97 A HA 0.230 4.550 4.320 0.000 0.000 0.272 97 A C 1.104 178.639 177.584 -0.081 0.000 1.135 97 A CA -0.492 51.547 52.037 0.004 0.000 0.804 97 A CB 0.564 19.565 19.000 0.002 0.000 1.064 97 A HN 0.843 nan 8.150 nan 0.000 0.499 98 Q N 1.910 121.592 119.800 -0.196 0.000 2.152 98 Q HA -0.231 4.109 4.340 0.000 0.000 0.206 98 Q C 1.888 177.685 176.000 -0.340 0.000 0.985 98 Q CA 2.190 57.740 55.803 -0.421 0.000 0.863 98 Q CB -0.242 27.865 28.738 -1.053 0.000 0.904 98 Q HN 0.997 nan 8.270 nan 0.000 0.422 99 K N 0.122 120.430 120.400 -0.153 0.000 2.280 99 K HA -0.139 4.181 4.320 0.000 0.000 0.202 99 K C 0.722 177.303 176.600 -0.031 0.000 1.047 99 K CA 1.457 57.766 56.287 0.037 0.000 0.942 99 K CB 0.034 32.594 32.500 0.101 0.000 0.739 99 K HN -0.001 nan 8.250 nan 0.000 0.457 100 D N 0.755 121.095 120.400 -0.101 0.000 2.355 100 D HA 0.067 4.707 4.640 0.000 0.000 0.218 100 D C 1.767 177.913 176.300 -0.258 0.000 1.004 100 D CA 0.512 54.444 54.000 -0.114 0.000 0.880 100 D CB 0.281 41.052 40.800 -0.048 0.000 0.911 100 D HN 0.271 nan 8.370 nan 0.000 0.528 101 L N -1.655 119.277 121.223 -0.484 0.000 2.362 101 L HA 0.165 4.506 4.340 0.000 0.000 0.204 101 L C 0.144 176.507 176.870 -0.845 0.000 1.060 101 L CA 0.210 54.489 54.840 -0.936 0.000 0.827 101 L CB 0.203 41.283 42.059 -1.632 0.000 1.027 101 L HN -0.061 nan 8.230 nan 0.000 0.474 102 W N 0.052 121.339 121.300 -0.021 0.000 2.318 102 W HA 0.370 5.030 4.660 0.000 0.000 0.315 102 W C -1.911 174.660 176.519 0.086 0.000 1.033 102 W CA -1.783 55.587 57.345 0.042 0.000 1.275 102 W CB 0.269 29.788 29.460 0.100 0.000 1.250 102 W HN -0.249 nan 8.180 nan 0.000 0.421 103 P HA -0.308 nan 4.420 nan 0.000 0.217 103 P C 1.597 179.002 177.300 0.175 0.000 1.151 103 P CA 1.921 65.115 63.100 0.157 0.000 0.849 103 P CB 0.298 32.067 31.700 0.115 0.000 0.787 104 E N -1.231 119.092 120.200 0.205 0.000 2.481 104 E HA -0.132 4.218 4.350 0.000 0.000 0.195 104 E C 0.131 176.834 176.600 0.171 0.000 1.047 104 E CA -0.117 56.373 56.400 0.150 0.000 0.867 104 E CB -0.999 28.760 29.700 0.098 0.000 0.858 104 E HN 0.258 nan 8.360 nan 0.000 0.513 105 Y N 2.483 122.883 120.300 0.166 0.000 2.810 105 Y HA -0.068 4.482 4.550 0.000 0.000 0.332 105 Y C 0.701 176.687 175.900 0.142 0.000 1.243 105 Y CA 0.495 58.704 58.100 0.182 0.000 1.537 105 Y CB 0.583 39.185 38.460 0.237 0.000 1.265 105 Y HN -0.082 nan 8.280 nan 0.000 0.572 106 S N 3.481 119.123 115.700 -0.097 0.000 2.548 106 S HA 0.028 4.499 4.470 0.000 0.000 0.277 106 S C 0.821 175.433 174.600 0.020 0.000 1.315 106 S CA -0.831 57.343 58.200 -0.043 0.000 1.050 106 S CB 0.425 63.540 63.200 -0.142 0.000 0.918 106 S HN 0.733 nan 8.310 nan 0.000 0.497 107 D N 3.432 123.827 120.400 -0.009 0.000 2.309 107 D HA -0.053 4.587 4.640 0.000 0.000 0.212 107 D C 1.688 177.936 176.300 -0.086 0.000 0.968 107 D CA 1.090 55.092 54.000 0.002 0.000 0.882 107 D CB -0.286 40.508 40.800 -0.011 0.000 0.918 107 D HN 0.611 nan 8.370 nan 0.000 0.503 108 T N 0.100 114.489 114.554 -0.275 0.000 2.833 108 T HA -0.121 4.229 4.350 0.000 0.000 0.269 108 T C 0.669 175.071 174.700 -0.496 0.000 1.054 108 T CA 0.660 62.464 62.100 -0.492 0.000 1.135 108 T CB -0.129 68.233 68.868 -0.843 0.000 0.869 108 T HN 0.093 nan 8.240 nan 0.000 0.466 109 F N 0.889 120.871 119.950 0.052 0.000 2.883 109 F HA 0.606 5.134 4.527 0.000 0.000 0.312 109 F C 1.385 177.310 175.800 0.208 0.000 1.246 109 F CA -1.642 56.431 58.000 0.122 0.000 1.238 109 F CB -0.759 38.313 39.000 0.121 0.000 1.195 109 F HN 0.025 nan 8.300 nan 0.000 0.526 110 A N 0.388 123.336 122.820 0.213 0.000 2.024 110 A HA -0.201 4.120 4.320 0.000 0.000 0.220 110 A C 1.966 179.643 177.584 0.155 0.000 1.164 110 A CA 1.731 53.868 52.037 0.165 0.000 0.643 110 A CB -0.317 18.734 19.000 0.084 0.000 0.806 110 A HN 0.455 nan 8.150 nan 0.000 0.451 111 N N 0.408 119.207 118.700 0.165 0.000 2.236 111 N HA 0.041 4.781 4.740 0.000 0.000 0.196 111 N C -0.835 174.745 175.510 0.116 0.000 1.114 111 N CA 0.020 53.141 53.050 0.118 0.000 0.859 111 N CB 0.057 38.602 38.487 0.096 0.000 0.982 111 N HN 0.359 nan 8.380 nan 0.000 0.493 112 D N 1.435 121.937 120.400 0.170 0.000 2.443 112 D HA 0.106 4.747 4.640 0.000 0.000 0.239 112 D C 0.987 177.297 176.300 0.016 0.000 1.136 112 D CA 0.704 54.775 54.000 0.118 0.000 0.879 112 D CB 0.956 41.889 40.800 0.222 0.000 1.195 112 D HN 0.202 nan 8.370 nan 0.000 0.443 113 T N -1.419 113.148 114.554 0.022 0.000 2.812 113 T HA 0.699 5.050 4.350 0.000 0.000 0.294 113 T C -0.791 173.946 174.700 0.061 0.000 1.159 113 T CA -1.054 61.062 62.100 0.026 0.000 1.008 113 T CB 1.180 70.072 68.868 0.039 0.000 1.289 113 T HN 0.274 nan 8.240 nan 0.000 0.514 114 L N 0.323 121.617 121.223 0.119 0.000 2.438 114 L HA 0.708 5.049 4.340 0.000 0.000 0.270 114 L C -0.927 176.083 176.870 0.233 0.000 0.972 114 L CA -0.491 54.456 54.840 0.178 0.000 0.831 114 L CB 1.867 44.052 42.059 0.210 0.000 1.273 114 L HN 0.974 nan 8.230 nan 0.000 0.405 115 E N 3.210 123.517 120.200 0.179 0.000 2.187 115 E HA 0.601 4.951 4.350 0.000 0.000 0.268 115 E C -1.444 175.262 176.600 0.176 0.000 0.896 115 E CA -0.329 56.160 56.400 0.147 0.000 0.766 115 E CB 2.010 31.759 29.700 0.083 0.000 1.142 115 E HN 0.628 nan 8.360 nan 0.000 0.408 116 T N 2.469 117.131 114.554 0.181 0.000 2.792 116 T HA 0.271 4.622 4.350 0.000 0.000 0.303 116 T C -1.604 173.176 174.700 0.133 0.000 1.310 116 T CA -0.646 61.555 62.100 0.169 0.000 1.007 116 T CB 1.434 70.418 68.868 0.193 0.000 1.335 116 T HN 0.494 nan 8.240 nan 0.000 0.504 117 E N 1.378 121.656 120.200 0.131 0.000 2.191 117 E HA 0.659 5.010 4.350 0.000 0.000 0.278 117 E C -0.813 175.846 176.600 0.098 0.000 0.972 117 E CA -0.594 55.891 56.400 0.143 0.000 0.804 117 E CB 1.745 31.579 29.700 0.224 0.000 1.110 117 E HN 0.407 nan 8.360 nan 0.000 0.394 118 I N 3.875 124.478 120.570 0.055 0.000 2.569 118 I HA 0.297 4.468 4.170 0.000 0.000 0.290 118 I C -2.411 173.625 176.117 -0.135 0.000 1.088 118 I CA -2.449 58.811 61.300 -0.068 0.000 1.047 118 I CB 2.454 40.415 38.000 -0.066 0.000 1.237 118 I HN 0.298 nan 8.210 nan 0.000 0.421 119 P HA 0.092 nan 4.420 nan 0.000 0.274 119 P C 0.352 177.665 177.300 0.021 0.000 1.231 119 P CA -0.101 62.666 63.100 -0.556 0.000 0.790 119 P CB 1.223 32.415 31.700 -0.847 0.000 0.951 120 E N 2.170 122.491 120.200 0.201 0.000 2.147 120 E HA -0.274 4.076 4.350 0.000 0.000 0.199 120 E C 1.956 178.664 176.600 0.179 0.000 1.005 120 E CA 1.561 58.168 56.400 0.345 0.000 0.810 120 E CB -0.071 29.934 29.700 0.509 0.000 0.736 120 E HN 0.417 nan 8.360 nan 0.000 0.460 121 R N -0.772 119.769 120.500 0.067 0.000 2.159 121 R HA -0.191 4.150 4.340 0.000 0.000 0.237 121 R C 1.371 177.571 176.300 -0.167 0.000 1.131 121 R CA 1.790 57.847 56.100 -0.073 0.000 0.982 121 R CB -0.632 29.549 30.300 -0.197 0.000 0.868 121 R HN 0.277 nan 8.270 nan 0.000 0.453 122 Y N 1.092 121.370 120.300 -0.036 0.000 2.511 122 Y HA 0.295 4.845 4.550 0.000 0.000 0.279 122 Y C 0.550 176.396 175.900 -0.090 0.000 1.157 122 Y CA -0.183 57.880 58.100 -0.062 0.000 1.300 122 Y CB 0.435 38.844 38.460 -0.084 0.000 1.052 122 Y HN -0.069 nan 8.280 nan 0.000 0.529 123 L N 1.675 122.904 121.223 0.008 0.000 2.322 123 L HA 0.411 4.751 4.340 0.000 0.000 0.279 123 L C -0.320 176.492 176.870 -0.097 0.000 1.036 123 L CA -0.697 54.024 54.840 -0.199 0.000 0.807 123 L CB 1.489 43.180 42.059 -0.613 0.000 1.226 123 L HN 0.133 nan 8.230 nan 0.000 0.433 124 E N 1.845 121.950 120.200 -0.159 0.000 2.314 124 E HA 0.320 4.670 4.350 0.000 0.000 0.272 124 E C -1.243 175.323 176.600 -0.057 0.000 0.884 124 E CA -1.150 55.266 56.400 0.027 0.000 0.753 124 E CB 2.210 31.924 29.700 0.024 0.000 1.213 124 E HN 0.398 nan 8.360 nan 0.000 0.432 125 K N 2.049 122.529 120.400 0.134 0.000 2.511 125 K HA 0.157 4.477 4.320 0.000 0.000 0.280 125 K C -0.071 176.525 176.600 -0.006 0.000 1.008 125 K CA 0.245 56.586 56.287 0.090 0.000 1.050 125 K CB 0.439 33.037 32.500 0.163 0.000 0.889 125 K HN 0.614 nan 8.250 nan 0.000 0.484 126 A N 0.000 122.790 122.820 -0.050 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 126 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486