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 2j02_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.566 176.600 -0.056 0.000 0.988 11 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 11 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 12 R N 2.359 122.841 120.500 -0.028 0.000 2.221 12 R HA 0.238 4.578 4.340 -0.000 0.000 0.327 12 R C -1.064 175.233 176.300 -0.005 0.000 1.033 12 R CA 0.035 56.129 56.100 -0.010 0.000 0.887 12 R CB 0.876 31.185 30.300 0.014 0.000 1.057 12 R HN 0.277 nan 8.270 nan 0.000 0.455 13 Q N 2.929 122.721 119.800 -0.013 0.000 2.342 13 Q HA 0.511 4.851 4.340 -0.000 0.000 0.267 13 Q C -1.089 174.933 176.000 0.036 0.000 1.038 13 Q CA -1.075 54.733 55.803 0.008 0.000 0.832 13 Q CB 2.791 31.503 28.738 -0.043 0.000 1.323 13 Q HN 0.533 nan 8.270 nan 0.000 0.448 14 V N -2.380 117.574 119.914 0.067 0.000 3.049 14 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 14 V C -0.301 175.830 176.094 0.061 0.000 1.148 14 V CA -0.484 61.849 62.300 0.055 0.000 0.990 14 V CB 1.521 33.376 31.823 0.054 0.000 1.039 14 V HN 0.868 nan 8.190 nan 0.000 0.430 15 A N 1.611 124.457 122.820 0.044 0.000 2.115 15 A HA 0.365 4.685 4.320 -0.000 0.000 0.211 15 A C 1.432 179.037 177.584 0.036 0.000 1.169 15 A CA 0.933 52.995 52.037 0.041 0.000 0.787 15 A CB -0.088 18.930 19.000 0.029 0.000 0.858 15 A HN 1.160 nan 8.150 nan 0.000 0.474 16 S N 0.756 116.476 115.700 0.033 0.000 2.494 16 S HA 0.506 4.976 4.470 -0.000 0.000 0.312 16 S C 0.428 175.050 174.600 0.036 0.000 1.121 16 S CA 0.094 58.312 58.200 0.029 0.000 1.068 16 S CB -0.382 62.833 63.200 0.025 0.000 1.141 16 S HN 0.612 nan 8.310 nan 0.000 0.527 17 G N 3.069 111.890 108.800 0.036 0.000 3.016 17 G HA2 0.700 4.660 3.960 -0.000 0.000 0.270 17 G HA3 0.700 4.660 3.960 -0.000 0.000 0.270 17 G C -1.090 173.834 174.900 0.039 0.000 1.352 17 G CA -0.927 44.200 45.100 0.045 0.000 1.060 17 G HN 0.651 nan 8.290 nan 0.000 0.538 18 R N -1.204 119.333 120.500 0.062 0.000 2.621 18 R HA 0.649 4.989 4.340 -0.000 0.000 0.284 18 R C -0.953 175.399 176.300 0.086 0.000 0.998 18 R CA -0.418 55.714 56.100 0.052 0.000 0.895 18 R CB 1.937 32.306 30.300 0.115 0.000 1.195 18 R HN 0.805 nan 8.270 nan 0.000 0.450 19 A N 3.404 126.217 122.820 -0.012 0.000 2.355 19 A HA 0.654 4.974 4.320 -0.000 0.000 0.317 19 A C -1.779 175.765 177.584 -0.067 0.000 1.094 19 A CA -0.465 51.598 52.037 0.043 0.000 0.764 19 A CB 0.870 19.879 19.000 0.016 0.000 1.230 19 A HN 0.643 nan 8.150 nan 0.000 0.448 20 Y N 0.930 121.249 120.300 0.033 0.000 2.409 20 Y HA 0.642 5.192 4.550 -0.000 0.000 0.343 20 Y C -0.451 175.485 175.900 0.060 0.000 0.973 20 Y CA -0.690 57.436 58.100 0.042 0.000 1.064 20 Y CB 2.018 40.499 38.460 0.035 0.000 1.207 20 Y HN 0.505 nan 8.280 nan 0.000 0.452 21 I N 2.612 123.298 120.570 0.193 0.000 2.465 21 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 21 I C -0.892 175.349 176.117 0.208 0.000 1.014 21 I CA -0.776 60.618 61.300 0.156 0.000 1.093 21 I CB 1.480 39.525 38.000 0.074 0.000 1.267 21 I HN 0.528 nan 8.210 nan 0.000 0.431 22 H N 4.900 124.018 119.070 0.080 0.000 2.638 22 H HA 0.756 5.312 4.556 -0.000 0.000 0.317 22 H C -0.574 174.778 175.328 0.040 0.000 1.006 22 H CA -0.702 55.385 56.048 0.065 0.000 1.222 22 H CB 1.416 31.219 29.762 0.068 0.000 1.419 22 H HN 0.691 nan 8.280 nan 0.000 0.489 23 A N 4.462 127.151 122.820 -0.218 0.000 2.923 23 A HA 0.306 4.626 4.320 -0.000 0.000 0.306 23 A C 0.015 177.420 177.584 -0.297 0.000 1.542 23 A CA -0.323 51.588 52.037 -0.210 0.000 1.225 23 A CB -0.354 18.529 19.000 -0.196 0.000 1.147 23 A HN 0.547 nan 8.150 nan 0.000 0.542 24 S N 1.595 117.195 115.700 -0.167 0.000 2.452 24 S HA 0.391 4.861 4.470 -0.000 0.000 0.284 24 S C 0.843 175.488 174.600 0.076 0.000 1.171 24 S CA -0.545 57.651 58.200 -0.007 0.000 1.064 24 S CB -0.112 63.149 63.200 0.102 0.000 0.967 24 S HN 0.524 nan 8.310 nan 0.000 0.484 25 Y N 3.873 124.179 120.300 0.010 0.000 2.332 25 Y HA -0.173 4.377 4.550 -0.000 0.000 0.283 25 Y C 2.090 178.009 175.900 0.031 0.000 1.186 25 Y CA 1.114 59.225 58.100 0.018 0.000 1.266 25 Y CB -0.521 37.951 38.460 0.021 0.000 0.973 25 Y HN 0.614 nan 8.280 nan 0.000 0.548 26 N N -0.370 118.460 118.700 0.217 0.000 2.325 26 N HA 0.035 4.775 4.740 -0.000 0.000 0.182 26 N C -0.241 175.335 175.510 0.110 0.000 1.088 26 N CA 0.578 53.712 53.050 0.141 0.000 0.879 26 N CB 0.154 38.718 38.487 0.128 0.000 0.983 26 N HN 0.409 nan 8.380 nan 0.000 0.471 27 N N -1.180 117.585 118.700 0.108 0.000 4.455 27 N HA 0.026 4.766 4.740 -0.000 0.000 0.204 27 N C -2.057 173.512 175.510 0.098 0.000 1.182 27 N CA -0.173 52.938 53.050 0.101 0.000 0.916 27 N CB 0.415 38.970 38.487 0.114 0.000 1.543 27 N HN -0.273 nan 8.380 nan 0.000 0.536 28 T N 2.314 116.923 114.554 0.092 0.000 2.856 28 T HA 0.755 5.105 4.350 -0.000 0.000 0.283 28 T C -0.576 174.202 174.700 0.131 0.000 1.008 28 T CA -0.568 61.589 62.100 0.094 0.000 0.997 28 T CB 0.575 69.472 68.868 0.048 0.000 0.992 28 T HN 0.588 nan 8.240 nan 0.000 0.454 29 I N 0.748 121.424 120.570 0.177 0.000 2.656 29 I HA 0.827 4.997 4.170 -0.000 0.000 0.292 29 I C -1.251 174.984 176.117 0.196 0.000 1.144 29 I CA -1.319 60.100 61.300 0.199 0.000 1.038 29 I CB 1.991 40.141 38.000 0.251 0.000 1.244 29 I HN 0.480 nan 8.210 nan 0.000 0.420 30 V N 2.176 122.195 119.914 0.175 0.000 2.555 30 V HA 0.745 4.865 4.120 -0.000 0.000 0.302 30 V C -0.311 175.901 176.094 0.196 0.000 1.038 30 V CA -0.295 62.104 62.300 0.165 0.000 0.887 30 V CB 1.243 33.128 31.823 0.104 0.000 0.991 30 V HN 0.897 nan 8.190 nan 0.000 0.434 31 T N 5.390 120.067 114.554 0.205 0.000 2.841 31 T HA 0.668 5.018 4.350 -0.000 0.000 0.285 31 T C -0.719 174.098 174.700 0.195 0.000 0.991 31 T CA -0.385 61.835 62.100 0.201 0.000 0.966 31 T CB 0.729 69.667 68.868 0.117 0.000 0.962 31 T HN 0.678 nan 8.240 nan 0.000 0.438 32 I N 5.478 126.132 120.570 0.140 0.000 2.321 32 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 32 I C 1.365 177.540 176.117 0.097 0.000 0.998 32 I CA -0.632 60.741 61.300 0.123 0.000 1.227 32 I CB 1.626 39.658 38.000 0.054 0.000 1.368 32 I HN 0.745 nan 8.210 nan 0.000 0.466 33 T N 1.750 116.390 114.554 0.144 0.000 2.886 33 T HA 0.579 4.929 4.350 -0.000 0.000 0.259 33 T C -0.460 174.295 174.700 0.092 0.000 1.125 33 T CA -0.278 61.883 62.100 0.101 0.000 0.988 33 T CB 1.291 70.233 68.868 0.124 0.000 2.203 33 T HN 0.617 nan 8.240 nan 0.000 0.552 34 D N -1.444 119.010 120.400 0.090 0.000 2.759 34 D HA 0.434 5.074 4.640 -0.000 0.000 0.321 34 D C -2.482 173.861 176.300 0.072 0.000 1.267 34 D CA -1.651 52.394 54.000 0.074 0.000 0.933 34 D CB 0.232 41.071 40.800 0.065 0.000 1.431 34 D HN 0.215 nan 8.370 nan 0.000 0.504 35 P HA -0.147 nan 4.420 nan 0.000 0.220 35 P C 0.171 177.500 177.300 0.049 0.000 1.155 35 P CA 1.683 64.812 63.100 0.047 0.000 0.880 35 P CB 0.065 31.787 31.700 0.036 0.000 0.790 36 D N -3.007 117.420 120.400 0.045 0.000 2.348 36 D HA 0.126 4.766 4.640 -0.000 0.000 0.211 36 D C 1.676 178.002 176.300 0.042 0.000 0.998 36 D CA 1.203 55.225 54.000 0.037 0.000 0.873 36 D CB -0.376 40.440 40.800 0.026 0.000 0.925 36 D HN 0.207 nan 8.370 nan 0.000 0.524 37 G N 0.593 109.430 108.800 0.062 0.000 2.194 37 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.236 37 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.236 37 G C 0.172 175.073 174.900 0.002 0.000 0.987 37 G CA -0.307 44.831 45.100 0.063 0.000 0.635 37 G HN 0.376 nan 8.290 nan 0.000 0.520 38 N N 2.172 120.877 118.700 0.008 0.000 2.492 38 N HA 0.350 5.090 4.740 -0.000 0.000 0.260 38 N C -2.630 172.880 175.510 -0.000 0.000 1.215 38 N CA -1.042 52.003 53.050 -0.009 0.000 0.923 38 N CB 0.835 39.326 38.487 0.006 0.000 1.092 38 N HN 0.162 nan 8.380 nan 0.000 0.448 39 P HA 0.080 nan 4.420 nan 0.000 0.272 39 P C 0.180 177.487 177.300 0.011 0.000 1.223 39 P CA -0.126 62.970 63.100 -0.007 0.000 0.784 39 P CB 0.913 32.595 31.700 -0.031 0.000 0.923 40 I N -1.099 119.466 120.570 -0.009 0.000 3.534 40 I HA 0.211 4.381 4.170 -0.000 0.000 0.251 40 I C 0.665 176.664 176.117 -0.195 0.000 1.136 40 I CA 1.120 62.358 61.300 -0.104 0.000 1.475 40 I CB -0.690 37.238 38.000 -0.120 0.000 1.526 40 I HN 0.263 nan 8.210 nan 0.000 0.454 41 T N 1.903 116.390 114.554 -0.112 0.000 2.821 41 T HA 0.521 4.871 4.350 -0.000 0.000 0.306 41 T C -1.654 173.107 174.700 0.100 0.000 1.313 41 T CA -0.507 61.549 62.100 -0.074 0.000 1.012 41 T CB 2.851 71.563 68.868 -0.260 0.000 1.298 41 T HN 0.353 nan 8.240 nan 0.000 0.502 42 W N -0.240 121.005 121.300 -0.090 0.000 3.018 42 W HA 0.855 5.515 4.660 0.000 0.000 0.352 42 W C -1.353 175.139 176.519 -0.046 0.000 1.230 42 W CA -1.016 56.295 57.345 -0.056 0.000 1.162 42 W CB 0.931 30.359 29.460 -0.053 0.000 1.483 42 W HN 0.820 nan 8.180 nan 0.000 0.584 43 S N 0.505 116.211 115.700 0.011 0.000 2.595 43 S HA 0.716 5.186 4.470 -0.000 0.000 0.270 43 S C -1.142 173.516 174.600 0.096 0.000 1.145 43 S CA 0.177 58.237 58.200 -0.234 0.000 0.825 43 S CB 1.069 64.132 63.200 -0.229 0.000 1.107 43 S HN 1.250 nan 8.310 nan 0.000 0.461 44 S N 0.526 116.248 115.700 0.035 0.000 2.661 44 S HA 0.619 5.089 4.470 -0.000 0.000 0.268 44 S C 1.139 175.775 174.600 0.060 0.000 1.162 44 S CA -0.209 58.066 58.200 0.125 0.000 0.817 44 S CB 0.423 63.782 63.200 0.265 0.000 1.141 44 S HN 1.435 nan 8.310 nan 0.000 0.477 45 G N 0.919 109.771 108.800 0.087 0.000 2.599 45 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.219 45 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.219 45 G C 1.415 176.369 174.900 0.089 0.000 1.193 45 G CA 1.295 46.450 45.100 0.092 0.000 0.778 45 G HN 1.467 nan 8.290 nan 0.000 0.589 46 G N -0.063 108.800 108.800 0.103 0.000 2.462 46 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.220 46 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.220 46 G C 1.718 176.642 174.900 0.040 0.000 1.121 46 G CA 1.063 46.218 45.100 0.091 0.000 0.758 46 G HN 0.380 nan 8.290 nan 0.000 0.559 47 V N 1.288 121.200 119.914 -0.003 0.000 2.568 47 V HA -0.072 4.048 4.120 -0.000 0.000 0.253 47 V C 1.322 177.348 176.094 -0.115 0.000 1.072 47 V CA 0.786 63.016 62.300 -0.117 0.000 1.084 47 V CB -0.488 31.193 31.823 -0.238 0.000 0.676 47 V HN 0.239 nan 8.190 nan 0.000 0.469 48 I N -0.456 120.058 120.570 -0.092 0.000 2.793 48 I HA 0.414 4.584 4.170 -0.000 0.000 0.313 48 I C 1.932 178.005 176.117 -0.073 0.000 0.998 48 I CA 0.044 61.265 61.300 -0.132 0.000 1.140 48 I CB 0.099 37.960 38.000 -0.231 0.000 1.327 48 I HN 0.161 nan 8.210 nan 0.000 0.491 49 G N 3.009 111.751 108.800 -0.096 0.000 2.606 49 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.223 49 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.223 49 G C 0.694 175.692 174.900 0.164 0.000 1.106 49 G CA 0.634 45.736 45.100 0.003 0.000 0.745 49 G HN 0.605 nan 8.290 nan 0.000 0.597 50 Y N 0.349 120.656 120.300 0.010 0.000 2.597 50 Y HA 0.249 4.799 4.550 -0.000 0.000 0.336 50 Y C 0.836 176.751 175.900 0.025 0.000 1.216 50 Y CA -0.107 58.008 58.100 0.025 0.000 1.463 50 Y CB 0.617 39.093 38.460 0.027 0.000 1.303 50 Y HN -0.022 nan 8.280 nan 0.000 0.576 51 K N 2.342 122.847 120.400 0.175 0.000 2.589 51 K HA 0.474 4.794 4.320 -0.000 0.000 0.253 51 K C -0.392 176.240 176.600 0.053 0.000 0.974 51 K CA 0.324 56.672 56.287 0.102 0.000 0.835 51 K CB 1.456 34.009 32.500 0.089 0.000 1.272 51 K HN 0.905 nan 8.250 nan 0.000 0.444 52 G N 2.126 110.956 108.800 0.050 0.000 2.436 52 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.205 52 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.205 52 G C 0.430 175.346 174.900 0.026 0.000 1.188 52 G CA 0.310 45.428 45.100 0.030 0.000 1.267 52 G HN 0.809 nan 8.290 nan 0.000 0.536 53 S N 0.262 115.964 115.700 0.004 0.000 2.470 53 S HA 0.161 4.631 4.470 -0.000 0.000 0.222 53 S C 1.992 176.582 174.600 -0.015 0.000 1.024 53 S CA 1.146 59.349 58.200 0.006 0.000 0.931 53 S CB 0.018 63.217 63.200 -0.002 0.000 0.791 53 S HN 0.594 nan 8.310 nan 0.000 0.513 54 R N 1.769 122.226 120.500 -0.071 0.000 2.127 54 R HA 0.044 4.384 4.340 -0.000 0.000 0.238 54 R C 2.091 178.361 176.300 -0.050 0.000 1.134 54 R CA 1.266 57.269 56.100 -0.162 0.000 0.975 54 R CB -0.290 29.759 30.300 -0.418 0.000 0.865 54 R HN 0.452 nan 8.270 nan 0.000 0.447 55 K N -0.376 120.040 120.400 0.028 0.000 2.286 55 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 55 K C 2.013 178.667 176.600 0.090 0.000 1.045 55 K CA 1.262 57.611 56.287 0.102 0.000 0.935 55 K CB -0.192 32.368 32.500 0.100 0.000 0.737 55 K HN 0.334 nan 8.250 nan 0.000 0.460 56 G N 1.211 110.048 108.800 0.062 0.000 2.402 56 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 56 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 56 G C 0.404 175.341 174.900 0.062 0.000 1.162 56 G CA 0.318 45.455 45.100 0.062 0.000 0.777 56 G HN 0.221 nan 8.290 nan 0.000 0.539 57 T N 2.989 117.581 114.554 0.063 0.000 2.772 57 T HA 0.027 4.377 4.350 -0.000 0.000 0.268 57 T C -0.862 173.912 174.700 0.122 0.000 1.025 57 T CA 0.359 62.516 62.100 0.095 0.000 1.139 57 T CB 1.309 70.256 68.868 0.132 0.000 1.053 57 T HN 0.196 nan 8.240 nan 0.000 0.483 58 P HA -0.119 nan 4.420 nan 0.000 0.225 58 P C 1.243 178.636 177.300 0.155 0.000 1.156 58 P CA 0.812 63.972 63.100 0.100 0.000 0.787 58 P CB 0.003 31.748 31.700 0.076 0.000 0.802 59 Y N 2.060 122.409 120.300 0.082 0.000 2.181 59 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 59 Y C 2.511 178.475 175.900 0.105 0.000 1.146 59 Y CA 1.394 59.553 58.100 0.099 0.000 1.164 59 Y CB -1.247 37.305 38.460 0.154 0.000 0.982 59 Y HN -0.049 nan 8.280 nan 0.000 0.515 60 A N 0.928 123.785 122.820 0.063 0.000 1.858 60 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 60 A C 2.498 180.022 177.584 -0.100 0.000 1.190 60 A CA 2.186 54.186 52.037 -0.063 0.000 0.617 60 A CB -1.657 17.464 19.000 0.200 0.000 0.827 60 A HN 0.652 nan 8.150 nan 0.000 0.443 61 A N -0.970 121.848 122.820 -0.004 0.000 2.093 61 A HA -0.282 4.038 4.320 -0.000 0.000 0.222 61 A C 2.105 179.665 177.584 -0.041 0.000 1.162 61 A CA 2.108 54.142 52.037 -0.005 0.000 0.655 61 A CB -0.522 18.490 19.000 0.019 0.000 0.805 61 A HN 0.752 nan 8.150 nan 0.000 0.461 62 Q N -0.701 119.049 119.800 -0.083 0.000 1.967 62 Q HA 0.026 4.366 4.340 -0.000 0.000 0.196 62 Q C 2.019 177.920 176.000 -0.165 0.000 0.978 62 Q CA 0.794 56.543 55.803 -0.091 0.000 0.833 62 Q CB -0.251 28.460 28.738 -0.046 0.000 0.898 62 Q HN 0.583 nan 8.270 nan 0.000 0.446 63 L N 0.686 121.710 121.223 -0.331 0.000 2.085 63 L HA -0.312 4.028 4.340 -0.000 0.000 0.218 63 L C 2.469 179.213 176.870 -0.209 0.000 1.080 63 L CA 1.537 56.181 54.840 -0.327 0.000 0.776 63 L CB -0.576 41.162 42.059 -0.535 0.000 0.891 63 L HN 0.415 nan 8.230 nan 0.000 0.437 64 A N -0.807 121.910 122.820 -0.173 0.000 1.970 64 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 64 A C 2.495 180.033 177.584 -0.076 0.000 1.170 64 A CA 1.193 53.162 52.037 -0.113 0.000 0.645 64 A CB -0.503 18.459 19.000 -0.064 0.000 0.816 64 A HN 0.401 nan 8.150 nan 0.000 0.447 65 A N -0.045 122.737 122.820 -0.062 0.000 1.978 65 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 65 A C 2.130 179.688 177.584 -0.043 0.000 1.170 65 A CA 1.483 53.500 52.037 -0.034 0.000 0.636 65 A CB -0.479 18.506 19.000 -0.025 0.000 0.810 65 A HN 0.479 nan 8.150 nan 0.000 0.448 66 L N -1.032 120.152 121.223 -0.066 0.000 2.013 66 L HA -0.135 4.205 4.340 -0.000 0.000 0.204 66 L C 2.504 179.330 176.870 -0.073 0.000 1.081 66 L CA 1.477 56.280 54.840 -0.062 0.000 0.751 66 L CB -0.895 41.122 42.059 -0.070 0.000 0.901 66 L HN 0.466 nan 8.230 nan 0.000 0.440 67 D N 0.573 120.913 120.400 -0.100 0.000 2.242 67 D HA -0.319 4.321 4.640 -0.000 0.000 0.190 67 D C 1.898 178.128 176.300 -0.116 0.000 1.012 67 D CA 2.108 56.036 54.000 -0.121 0.000 0.875 67 D CB 0.282 40.987 40.800 -0.159 0.000 0.922 67 D HN 0.342 nan 8.370 nan 0.000 0.448 68 A N 1.264 124.025 122.820 -0.098 0.000 1.837 68 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 68 A C 2.609 180.157 177.584 -0.060 0.000 1.210 68 A CA 3.326 55.318 52.037 -0.075 0.000 0.632 68 A CB -1.440 17.545 19.000 -0.024 0.000 0.843 68 A HN 0.420 nan 8.150 nan 0.000 0.448 69 A N -0.367 122.431 122.820 -0.037 0.000 1.859 69 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 69 A C 2.067 179.634 177.584 -0.028 0.000 1.198 69 A CA 3.054 55.077 52.037 -0.024 0.000 0.629 69 A CB -0.726 18.264 19.000 -0.016 0.000 0.830 69 A HN 0.590 nan 8.150 nan 0.000 0.446 70 K N 0.073 120.451 120.400 -0.037 0.000 2.049 70 K HA -0.256 4.064 4.320 -0.000 0.000 0.219 70 K C 1.903 178.487 176.600 -0.027 0.000 1.056 70 K CA 2.591 58.858 56.287 -0.033 0.000 0.946 70 K CB -0.341 32.129 32.500 -0.050 0.000 0.723 70 K HN 0.544 nan 8.250 nan 0.000 0.453 71 K N -0.768 119.598 120.400 -0.056 0.000 2.097 71 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 71 K C 2.101 178.669 176.600 -0.055 0.000 1.050 71 K CA 1.044 57.294 56.287 -0.062 0.000 0.938 71 K CB -0.151 32.266 32.500 -0.137 0.000 0.718 71 K HN 0.300 nan 8.250 nan 0.000 0.442 72 A N 1.097 123.878 122.820 -0.065 0.000 2.067 72 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 72 A C 2.008 179.623 177.584 0.051 0.000 1.158 72 A CA 1.058 53.072 52.037 -0.039 0.000 0.661 72 A CB -0.299 18.684 19.000 -0.027 0.000 0.801 72 A HN 0.110 nan 8.150 nan 0.000 0.452 73 M N -0.366 119.260 119.600 0.043 0.000 2.064 73 M HA -0.106 4.374 4.480 -0.000 0.000 0.260 73 M C 2.572 178.928 176.300 0.094 0.000 1.073 73 M CA 1.735 57.068 55.300 0.055 0.000 1.124 73 M CB -1.614 31.003 32.600 0.029 0.000 1.326 73 M HN 0.450 nan 8.290 nan 0.000 0.410 74 A N -0.941 121.948 122.820 0.115 0.000 2.032 74 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 74 A C 1.474 179.167 177.584 0.180 0.000 1.165 74 A CA 1.465 53.583 52.037 0.134 0.000 0.645 74 A CB -1.057 18.032 19.000 0.150 0.000 0.807 74 A HN 0.541 nan 8.150 nan 0.000 0.453 75 Y N 0.007 120.307 120.300 -0.000 0.000 2.537 75 Y HA 0.366 4.916 4.550 -0.000 0.000 0.303 75 Y C 1.546 177.450 175.900 0.006 0.000 1.176 75 Y CA -0.511 57.592 58.100 0.005 0.000 1.273 75 Y CB -0.681 37.786 38.460 0.011 0.000 1.110 75 Y HN 0.401 nan 8.280 nan 0.000 0.518 76 G N 1.579 110.452 108.800 0.123 0.000 2.354 76 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.278 76 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.278 76 G C -0.246 174.699 174.900 0.075 0.000 0.953 76 G CA 0.182 45.324 45.100 0.071 0.000 1.346 76 G HN 0.260 nan 8.290 nan 0.000 0.467 77 M N 0.159 119.801 119.600 0.070 0.000 2.472 77 M HA 0.639 5.119 4.480 -0.000 0.000 0.331 77 M C 0.848 177.169 176.300 0.035 0.000 1.170 77 M CA -0.367 54.966 55.300 0.055 0.000 1.009 77 M CB 1.472 34.103 32.600 0.052 0.000 1.672 77 M HN 0.349 nan 8.290 nan 0.000 0.453 78 Q N 0.718 120.535 119.800 0.028 0.000 2.419 78 Q HA 0.231 4.571 4.340 -0.000 0.000 0.187 78 Q C -0.451 175.558 176.000 0.014 0.000 0.686 78 Q CA 0.231 56.046 55.803 0.019 0.000 0.897 78 Q CB 0.599 29.348 28.738 0.017 0.000 1.263 78 Q HN 0.786 nan 8.270 nan 0.000 0.457 79 S N 1.961 117.670 115.700 0.015 0.000 2.434 79 S HA 0.526 4.996 4.470 -0.000 0.000 0.318 79 S C -0.110 174.496 174.600 0.010 0.000 1.062 79 S CA -0.628 57.578 58.200 0.010 0.000 1.116 79 S CB 0.737 63.942 63.200 0.009 0.000 0.977 79 S HN 0.198 nan 8.310 nan 0.000 0.480 80 V N -0.238 119.678 119.914 0.004 0.000 2.555 80 V HA 0.669 4.789 4.120 -0.000 0.000 0.302 80 V C -1.140 174.944 176.094 -0.017 0.000 1.038 80 V CA -0.953 61.347 62.300 0.000 0.000 0.887 80 V CB 1.421 33.248 31.823 0.005 0.000 0.991 80 V HN 0.610 nan 8.190 nan 0.000 0.434 81 D N 3.428 123.809 120.400 -0.032 0.000 2.249 81 D HA 0.527 5.167 4.640 -0.000 0.000 0.246 81 D C -0.291 175.946 176.300 -0.105 0.000 1.114 81 D CA -0.005 53.959 54.000 -0.060 0.000 0.854 81 D CB 1.869 42.630 40.800 -0.065 0.000 1.132 81 D HN 0.567 nan 8.370 nan 0.000 0.461 82 V N 4.208 124.065 119.914 -0.095 0.000 2.465 82 V HA 0.383 4.503 4.120 -0.000 0.000 0.279 82 V C 0.058 176.057 176.094 -0.158 0.000 1.045 82 V CA -0.371 61.861 62.300 -0.114 0.000 0.938 82 V CB 0.916 32.702 31.823 -0.061 0.000 0.986 82 V HN 0.494 nan 8.190 nan 0.000 0.467 83 I N 6.059 126.487 120.570 -0.237 0.000 2.512 83 I HA 0.431 4.601 4.170 -0.000 0.000 0.287 83 I C -0.503 175.548 176.117 -0.111 0.000 1.069 83 I CA -0.720 60.442 61.300 -0.231 0.000 1.056 83 I CB 2.162 39.903 38.000 -0.432 0.000 1.229 83 I HN 0.463 nan 8.210 nan 0.000 0.429 84 V N 3.662 123.555 119.914 -0.035 0.000 2.732 84 V HA 0.710 4.830 4.120 -0.000 0.000 0.310 84 V C -0.379 175.745 176.094 0.049 0.000 1.053 84 V CA -0.724 61.589 62.300 0.020 0.000 0.957 84 V CB 1.902 33.725 31.823 0.001 0.000 1.018 84 V HN 0.745 nan 8.190 nan 0.000 0.452 85 R N 1.755 122.300 120.500 0.076 0.000 2.510 85 R HA 0.664 5.004 4.340 -0.000 0.000 0.294 85 R C -0.100 176.198 176.300 -0.002 0.000 1.056 85 R CA -0.054 56.095 56.100 0.082 0.000 0.918 85 R CB 1.785 32.197 30.300 0.186 0.000 1.187 85 R HN 1.793 nan 8.270 nan 0.000 0.437 86 G N 1.869 110.661 108.800 -0.014 0.000 2.999 86 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 86 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 86 G C -0.133 174.684 174.900 -0.137 0.000 1.057 86 G CA -0.746 44.318 45.100 -0.061 0.000 0.784 86 G HN 0.482 nan 8.290 nan 0.000 0.575 87 T N 0.792 115.261 114.554 -0.142 0.000 2.788 87 T HA 0.548 4.898 4.350 -0.000 0.000 0.333 87 T C 1.102 175.540 174.700 -0.436 0.000 1.090 87 T CA 1.315 63.283 62.100 -0.220 0.000 1.094 87 T CB 1.118 69.888 68.868 -0.164 0.000 0.999 87 T HN 2.265 nan 8.240 nan 0.000 0.549 88 G N -1.173 107.408 108.800 -0.365 0.000 2.341 88 G HA2 0.533 4.493 3.960 -0.000 0.000 0.300 88 G HA3 0.533 4.493 3.960 -0.000 0.000 0.300 88 G C 0.374 175.162 174.900 -0.185 0.000 1.706 88 G CA 0.022 44.891 45.100 -0.385 0.000 0.916 88 G HN 0.766 nan 8.290 nan 0.000 0.716 89 A N 0.926 123.665 122.820 -0.135 0.000 1.873 89 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 89 A C 2.489 180.055 177.584 -0.029 0.000 1.269 89 A CA 3.123 55.130 52.037 -0.050 0.000 0.671 89 A CB -0.983 18.010 19.000 -0.011 0.000 0.842 89 A HN 2.177 nan 8.150 nan 0.000 0.460 90 G N -1.739 107.050 108.800 -0.017 0.000 3.279 90 G HA2 0.112 4.072 3.960 -0.000 0.000 0.230 90 G HA3 0.112 4.072 3.960 -0.000 0.000 0.230 90 G C 1.246 176.137 174.900 -0.014 0.000 1.230 90 G CA 0.513 45.614 45.100 0.003 0.000 0.891 90 G HN 0.433 nan 8.290 nan 0.000 0.518 91 R N 0.609 121.083 120.500 -0.043 0.000 2.062 91 R HA -0.060 4.280 4.340 -0.000 0.000 0.231 91 R C 2.066 178.352 176.300 -0.023 0.000 1.136 91 R CA 1.598 57.672 56.100 -0.044 0.000 0.948 91 R CB -0.254 30.000 30.300 -0.077 0.000 0.845 91 R HN 0.323 nan 8.270 nan 0.000 0.430 92 E N 0.678 120.865 120.200 -0.021 0.000 2.015 92 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 92 E C 1.875 178.475 176.600 -0.001 0.000 0.991 92 E CA 1.213 57.607 56.400 -0.011 0.000 0.802 92 E CB -0.186 29.509 29.700 -0.009 0.000 0.759 92 E HN 0.203 nan 8.360 nan 0.000 0.447 93 Q N -0.513 119.291 119.800 0.007 0.000 2.576 93 Q HA -0.090 4.250 4.340 -0.000 0.000 0.218 93 Q C 1.532 177.539 176.000 0.013 0.000 0.983 93 Q CA 0.922 56.737 55.803 0.019 0.000 0.920 93 Q CB -0.034 28.727 28.738 0.038 0.000 0.973 93 Q HN 0.315 nan 8.270 nan 0.000 0.528 94 A N -0.026 122.797 122.820 0.005 0.000 1.935 94 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 94 A C 1.845 179.431 177.584 0.002 0.000 1.178 94 A CA 0.489 52.529 52.037 0.004 0.000 0.640 94 A CB 0.045 19.049 19.000 0.007 0.000 0.825 94 A HN 0.217 nan 8.150 nan 0.000 0.447 95 I N -0.301 120.269 120.570 0.000 0.000 2.296 95 I HA -0.066 4.104 4.170 -0.000 0.000 0.242 95 I C 2.297 178.413 176.117 -0.001 0.000 1.087 95 I CA 0.950 62.249 61.300 -0.003 0.000 1.393 95 I CB -1.656 36.339 38.000 -0.007 0.000 1.093 95 I HN 0.279 nan 8.210 nan 0.000 0.421 96 R N 1.051 121.551 120.500 0.001 0.000 2.204 96 R HA -0.213 4.127 4.340 -0.000 0.000 0.253 96 R C 2.240 178.543 176.300 0.005 0.000 1.172 96 R CA 1.646 57.748 56.100 0.004 0.000 0.994 96 R CB -0.429 29.877 30.300 0.009 0.000 0.874 96 R HN 0.453 nan 8.270 nan 0.000 0.462 97 A N 1.017 123.839 122.820 0.004 0.000 1.872 97 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 97 A C 2.018 179.600 177.584 -0.004 0.000 1.187 97 A CA 0.753 52.790 52.037 -0.000 0.000 0.614 97 A CB -0.369 18.627 19.000 -0.008 0.000 0.826 97 A HN 0.195 nan 8.150 nan 0.000 0.442 98 L N 0.175 121.395 121.223 -0.004 0.000 2.651 98 L HA -0.195 4.145 4.340 -0.000 0.000 0.236 98 L C 2.367 179.234 176.870 -0.004 0.000 1.173 98 L CA 0.322 55.159 54.840 -0.005 0.000 0.843 98 L CB -0.430 41.626 42.059 -0.005 0.000 0.964 98 L HN 0.475 nan 8.230 nan 0.000 0.454 99 Q N 0.448 120.247 119.800 -0.002 0.000 2.019 99 Q HA 0.081 4.421 4.340 -0.000 0.000 0.195 99 Q C 1.869 177.869 176.000 -0.000 0.000 0.981 99 Q CA 1.155 56.957 55.803 -0.001 0.000 0.832 99 Q CB -0.524 28.214 28.738 0.000 0.000 0.902 99 Q HN 0.357 nan 8.270 nan 0.000 0.461 100 A N 2.083 124.903 122.820 0.001 0.000 2.478 100 A HA 0.053 4.373 4.320 -0.000 0.000 0.239 100 A C 1.573 179.157 177.584 -0.001 0.000 1.480 100 A CA 0.756 52.794 52.037 0.002 0.000 1.308 100 A CB -0.775 18.228 19.000 0.005 0.000 0.899 100 A HN 0.402 nan 8.150 nan 0.000 0.600 101 S N -1.891 113.808 115.700 -0.002 0.000 2.475 101 S HA 0.411 4.881 4.470 -0.000 0.000 0.224 101 S C 1.438 176.036 174.600 -0.003 0.000 1.042 101 S CA 0.979 59.176 58.200 -0.005 0.000 0.935 101 S CB -0.002 63.195 63.200 -0.006 0.000 0.801 101 S HN 1.771 nan 8.310 nan 0.000 0.509 102 G N 0.697 109.497 108.800 -0.000 0.000 2.192 102 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.193 102 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.193 102 G C -0.207 174.695 174.900 0.003 0.000 0.999 102 G CA -0.063 45.038 45.100 0.002 0.000 0.659 102 G HN 0.391 nan 8.290 nan 0.000 0.503 103 L N 0.953 122.178 121.223 0.002 0.000 2.334 103 L HA 0.525 4.865 4.340 -0.000 0.000 0.275 103 L C 0.672 177.543 176.870 0.002 0.000 1.036 103 L CA -0.448 54.394 54.840 0.003 0.000 0.807 103 L CB 1.559 43.620 42.059 0.003 0.000 1.231 103 L HN 0.368 nan 8.230 nan 0.000 0.438 104 Q N 2.367 122.169 119.800 0.002 0.000 2.406 104 Q HA 0.231 4.571 4.340 -0.000 0.000 0.242 104 Q C -0.280 175.718 176.000 -0.002 0.000 1.036 104 Q CA -0.543 55.261 55.803 0.000 0.000 0.904 104 Q CB 0.975 29.714 28.738 0.002 0.000 1.244 104 Q HN 0.544 nan 8.270 nan 0.000 0.478 105 V N 2.836 122.747 119.914 -0.005 0.000 2.357 105 V HA -0.021 4.099 4.120 -0.000 0.000 0.239 105 V C 1.236 177.323 176.094 -0.011 0.000 1.168 105 V CA -0.096 62.198 62.300 -0.010 0.000 1.262 105 V CB -0.330 31.486 31.823 -0.010 0.000 1.314 105 V HN 0.774 nan 8.190 nan 0.000 0.486 106 K N 4.256 124.649 120.400 -0.011 0.000 2.044 106 K HA -0.222 4.098 4.320 -0.000 0.000 0.224 106 K C 0.998 177.589 176.600 -0.015 0.000 1.056 106 K CA 2.288 58.568 56.287 -0.012 0.000 0.962 106 K CB -0.198 32.294 32.500 -0.013 0.000 0.730 106 K HN 1.206 nan 8.250 nan 0.000 0.453 107 S N -2.711 112.975 115.700 -0.022 0.000 2.703 107 S HA 0.591 5.061 4.470 -0.000 0.000 0.273 107 S C -1.075 173.505 174.600 -0.034 0.000 1.178 107 S CA -1.019 57.167 58.200 -0.024 0.000 0.838 107 S CB 0.809 63.995 63.200 -0.023 0.000 1.178 107 S HN 0.051 nan 8.310 nan 0.000 0.494 108 I N 0.641 121.192 120.570 -0.033 0.000 2.656 108 I HA 0.649 4.819 4.170 -0.000 0.000 0.292 108 I C -1.549 174.545 176.117 -0.037 0.000 1.144 108 I CA -0.911 60.365 61.300 -0.040 0.000 1.038 108 I CB 2.327 40.309 38.000 -0.030 0.000 1.244 108 I HN 0.565 nan 8.210 nan 0.000 0.420 109 V N 3.303 123.188 119.914 -0.048 0.000 2.733 109 V HA 0.243 4.363 4.120 -0.000 0.000 0.306 109 V C -0.949 175.126 176.094 -0.031 0.000 1.084 109 V CA -0.596 61.683 62.300 -0.036 0.000 0.905 109 V CB 2.324 34.124 31.823 -0.038 0.000 1.010 109 V HN 0.763 nan 8.190 nan 0.000 0.424 110 D N 2.505 122.897 120.400 -0.013 0.000 2.312 110 D HA 0.301 4.941 4.640 -0.000 0.000 0.252 110 D C -0.027 176.280 176.300 0.012 0.000 1.150 110 D CA 0.202 54.202 54.000 -0.001 0.000 0.870 110 D CB 1.238 42.039 40.800 0.002 0.000 1.153 110 D HN 0.579 nan 8.370 nan 0.000 0.457 111 D N 2.656 123.072 120.400 0.027 0.000 2.650 111 D HA 0.078 4.718 4.640 -0.000 0.000 0.265 111 D C -0.552 175.788 176.300 0.068 0.000 1.339 111 D CA -0.255 53.774 54.000 0.048 0.000 0.816 111 D CB 0.158 40.993 40.800 0.058 0.000 1.091 111 D HN 0.291 nan 8.370 nan 0.000 0.483 112 T N 3.599 118.187 114.554 0.057 0.000 2.831 112 T HA 0.135 4.485 4.350 -0.000 0.000 0.291 112 T C -2.135 172.610 174.700 0.075 0.000 0.981 112 T CA -0.462 61.678 62.100 0.066 0.000 1.174 112 T CB 0.973 69.869 68.868 0.047 0.000 0.929 112 T HN 0.215 nan 8.240 nan 0.000 0.532 113 P HA 0.454 nan 4.420 nan 0.000 0.284 113 P C -1.117 176.240 177.300 0.095 0.000 1.253 113 P CA -0.524 62.629 63.100 0.088 0.000 0.800 113 P CB 1.317 33.067 31.700 0.084 0.000 0.961 114 V N 4.871 124.850 119.914 0.108 0.000 2.569 114 V HA 0.386 4.506 4.120 -0.000 0.000 0.301 114 V C -2.461 173.736 176.094 0.173 0.000 1.044 114 V CA -2.095 60.275 62.300 0.117 0.000 0.874 114 V CB 1.864 33.741 31.823 0.091 0.000 1.002 114 V HN 0.548 nan 8.190 nan 0.000 0.424 115 P HA 0.293 nan 4.420 nan 0.000 0.276 115 P C -0.451 177.004 177.300 0.258 0.000 1.230 115 P CA -0.066 63.136 63.100 0.169 0.000 0.776 115 P CB 0.570 32.325 31.700 0.092 0.000 0.888 116 H N 1.893 120.976 119.070 0.020 0.000 3.761 116 H HA 0.086 4.642 4.556 -0.000 0.000 0.261 116 H C 0.581 175.919 175.328 0.017 0.000 1.143 116 H CA -0.060 55.999 56.048 0.018 0.000 1.239 116 H CB -1.719 28.052 29.762 0.015 0.000 1.344 116 H HN 0.574 nan 8.280 nan 0.000 0.733 117 N N -0.501 118.274 118.700 0.125 0.000 2.590 117 N HA -0.157 4.583 4.740 -0.000 0.000 0.273 117 N C 0.712 176.262 175.510 0.067 0.000 1.210 117 N CA 0.155 53.250 53.050 0.075 0.000 0.676 117 N CB -0.763 37.757 38.487 0.055 0.000 0.881 117 N HN 0.659 nan 8.380 nan 0.000 0.550 118 G N 0.462 109.296 108.800 0.057 0.000 2.687 118 G HA2 0.213 4.173 3.960 -0.000 0.000 0.222 118 G HA3 0.213 4.173 3.960 -0.000 0.000 0.222 118 G C 0.214 175.128 174.900 0.023 0.000 1.445 118 G CA 0.597 45.718 45.100 0.035 0.000 0.836 118 G HN 0.520 nan 8.290 nan 0.000 0.598 119 C N 0.919 120.230 119.300 0.018 0.000 2.358 119 C HA 0.700 5.160 4.460 -0.000 0.000 0.342 119 C C 0.682 175.678 174.990 0.010 0.000 1.234 119 C CA -1.056 57.967 59.018 0.008 0.000 1.969 119 C CB 0.948 28.686 27.740 -0.004 0.000 2.346 119 C HN 0.603 nan 8.230 nan 0.000 0.525 120 R N 2.278 122.782 120.500 0.006 0.000 2.537 120 R HA 0.341 4.681 4.340 -0.000 0.000 0.280 120 R C -2.366 173.934 176.300 -0.001 0.000 1.058 120 R CA -0.265 55.840 56.100 0.009 0.000 1.057 120 R CB 0.067 30.371 30.300 0.007 0.000 0.973 120 R HN 0.541 nan 8.270 nan 0.000 0.438 121 P HA 0.230 nan 4.420 nan 0.000 0.280 121 P C -0.997 176.298 177.300 -0.009 0.000 1.272 121 P CA -0.766 62.329 63.100 -0.008 0.000 0.819 121 P CB 0.690 32.433 31.700 0.072 0.000 1.122 122 K N 0.438 120.798 120.400 -0.067 0.000 2.402 122 K HA -0.076 4.244 4.320 -0.000 0.000 0.265 122 K C 1.395 178.030 176.600 0.057 0.000 0.978 122 K CA 0.248 56.518 56.287 -0.028 0.000 0.913 122 K CB 0.258 32.713 32.500 -0.075 0.000 0.954 122 K HN 0.405 nan 8.250 nan 0.000 0.511 123 K N 2.060 122.490 120.400 0.050 0.000 2.032 123 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 123 K C 1.947 178.604 176.600 0.095 0.000 1.048 123 K CA 1.709 58.031 56.287 0.057 0.000 0.927 123 K CB -0.010 32.511 32.500 0.035 0.000 0.712 123 K HN 0.411 nan 8.250 nan 0.000 0.441 124 K N -0.230 120.247 120.400 0.130 0.000 2.052 124 K HA -0.218 4.101 4.320 -0.000 0.000 0.215 124 K C 1.916 178.619 176.600 0.172 0.000 1.053 124 K CA 2.175 58.558 56.287 0.159 0.000 0.934 124 K CB -0.241 32.411 32.500 0.254 0.000 0.717 124 K HN 0.123 nan 8.250 nan 0.000 0.450 125 F N 0.648 120.572 119.950 -0.044 0.000 2.416 125 F HA 0.086 4.613 4.527 -0.000 0.000 0.296 125 F C 2.376 178.162 175.800 -0.024 0.000 1.099 125 F CA 0.679 58.654 58.000 -0.042 0.000 1.427 125 F CB -0.468 38.508 39.000 -0.040 0.000 1.079 125 F HN 0.077 nan 8.300 nan 0.000 0.536 126 R N 0.953 121.561 120.500 0.181 0.000 2.316 126 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 126 R C 2.027 178.359 176.300 0.054 0.000 1.137 126 R CA 0.796 56.953 56.100 0.094 0.000 1.012 126 R CB -0.100 30.239 30.300 0.065 0.000 0.859 126 R HN 0.023 nan 8.270 nan 0.000 0.474 127 K N 0.635 121.057 120.400 0.036 0.000 2.089 127 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 127 K C 0.640 177.244 176.600 0.008 0.000 1.048 127 K CA 1.334 57.625 56.287 0.007 0.000 0.926 127 K CB -0.569 31.918 32.500 -0.022 0.000 0.714 127 K HN 0.271 nan 8.250 nan 0.000 0.448 128 A N 1.988 124.815 122.820 0.012 0.000 2.476 128 A HA 0.121 4.441 4.320 -0.000 0.000 0.275 128 A C 0.517 178.113 177.584 0.020 0.000 1.133 128 A CA 0.238 52.283 52.037 0.013 0.000 0.797 128 A CB 0.083 19.094 19.000 0.018 0.000 1.081 128 A HN 0.213 nan 8.150 nan 0.000 0.510 129 S N 0.000 115.708 115.700 0.013 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.208 58.200 0.014 0.000 1.107 129 S CB 0.000 63.206 63.200 0.009 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517