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 2guj_1_A DATA FIRST_RESID 5 DATA SEQUENCE AQNTISGKEG RLFLDGEEXA HIKTFEANVE KNKSEVNIXG RRXTGHKTTG DATA SEQUENCE ANGTGTATFY KVTSKFVLLX XDYVKKGSDP YFTLQAVLDD QSSGRGTERV DATA SEQUENCE TLYDVNFDSA KIASLDXXXX XXEEEVPFTF EDFDVPEKL 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.566 177.584 -0.030 0.000 1.274 5 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 5 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 6 Q N 1.121 120.904 119.800 -0.029 0.000 2.360 6 Q HA 0.212 4.300 4.340 -0.419 0.000 0.202 6 Q C 0.684 176.660 176.000 -0.041 0.000 0.915 6 Q CA 0.935 56.718 55.803 -0.034 0.000 0.943 6 Q CB -0.418 28.304 28.738 -0.028 0.000 1.064 6 Q HN 0.620 nan 8.270 nan 0.000 0.511 7 N N -0.121 118.556 118.700 -0.038 0.000 2.441 7 N HA -0.031 4.458 4.740 -0.419 0.000 0.225 7 N C -0.197 175.274 175.510 -0.065 0.000 1.208 7 N CA -0.094 52.930 53.050 -0.043 0.000 0.847 7 N CB 0.267 38.737 38.487 -0.027 0.000 1.121 7 N HN 0.098 nan 8.380 nan 0.000 0.479 8 T N 0.098 114.607 114.554 -0.074 0.000 2.810 8 T HA 0.494 4.593 4.350 -0.419 0.000 0.277 8 T C -0.353 174.260 174.700 -0.144 0.000 0.973 8 T CA -0.402 61.641 62.100 -0.096 0.000 0.949 8 T CB 0.776 69.593 68.868 -0.086 0.000 1.075 8 T HN 0.209 nan 8.240 nan 0.000 0.537 9 I N 1.280 121.743 120.570 -0.177 0.000 2.752 9 I HA 0.515 4.433 4.170 -0.419 0.000 0.290 9 I C -1.434 174.503 176.117 -0.300 0.000 1.507 9 I CA -0.189 60.973 61.300 -0.230 0.000 1.038 9 I CB 1.656 39.465 38.000 -0.318 0.000 1.390 9 I HN 0.844 nan 8.210 nan 0.000 0.435 10 S N 4.715 120.195 115.700 -0.368 0.000 2.565 10 S HA 0.964 5.183 4.470 -0.419 0.000 0.269 10 S C -1.060 173.177 174.600 -0.607 0.000 1.153 10 S CA -0.047 57.741 58.200 -0.688 0.000 0.835 10 S CB 1.949 64.861 63.200 -0.480 0.000 1.122 10 S HN 1.217 nan 8.310 nan 0.000 0.462 11 G N 1.503 109.765 108.800 -0.897 0.000 2.746 11 G HA2 0.534 4.243 3.960 -0.419 0.000 0.297 11 G HA3 0.534 4.243 3.960 -0.419 0.000 0.297 11 G C -1.172 173.693 174.900 -0.059 0.000 1.426 11 G CA -0.765 44.187 45.100 -0.247 0.000 0.989 11 G HN 0.628 nan 8.290 nan 0.000 0.520 12 K N 0.778 121.170 120.400 -0.013 0.000 2.159 12 K HA 0.084 4.153 4.320 -0.419 0.000 0.242 12 K C 0.638 177.279 176.600 0.068 0.000 1.043 12 K CA -0.088 56.207 56.287 0.013 0.000 0.856 12 K CB 0.265 32.758 32.500 -0.012 0.000 1.072 12 K HN 0.691 nan 8.250 nan 0.000 0.514 13 E N 0.195 120.412 120.200 0.028 0.000 3.254 13 E HA -0.205 3.894 4.350 -0.419 0.000 0.321 13 E C 0.221 176.833 176.600 0.019 0.000 0.718 13 E CA 0.756 57.160 56.400 0.007 0.000 1.140 13 E CB -0.401 29.271 29.700 -0.046 0.000 0.764 13 E HN 0.634 nan 8.360 nan 0.000 0.501 14 G N 2.465 111.273 108.800 0.013 0.000 2.733 14 G HA2 0.687 4.395 3.960 -0.419 0.000 0.288 14 G HA3 0.687 4.395 3.960 -0.419 0.000 0.288 14 G C -1.051 173.821 174.900 -0.046 0.000 1.373 14 G CA -0.871 44.221 45.100 -0.015 0.000 0.895 14 G HN 0.257 nan 8.290 nan 0.000 0.479 15 R N -0.846 119.653 120.500 -0.001 0.000 2.621 15 R HA 0.526 4.614 4.340 -0.419 0.000 0.284 15 R C -0.546 175.820 176.300 0.110 0.000 0.998 15 R CA -0.647 55.446 56.100 -0.012 0.000 0.895 15 R CB 2.024 32.281 30.300 -0.072 0.000 1.195 15 R HN 0.669 nan 8.270 nan 0.000 0.450 16 L N -0.347 120.862 121.223 -0.024 0.000 2.307 16 L HA 0.744 4.832 4.340 -0.419 0.000 0.284 16 L C -1.245 175.708 176.870 0.138 0.000 1.023 16 L CA -0.559 54.377 54.840 0.160 0.000 0.810 16 L CB 1.002 43.112 42.059 0.084 0.000 1.231 16 L HN 0.304 nan 8.230 nan 0.000 0.423 17 F N 3.771 123.786 119.950 0.109 0.000 2.444 17 F HA 0.506 4.792 4.527 -0.402 0.000 0.342 17 F C -0.116 175.786 175.800 0.169 0.000 1.121 17 F CA -0.966 57.105 58.000 0.117 0.000 0.997 17 F CB 1.844 40.889 39.000 0.076 0.000 1.130 17 F HN 0.441 nan 8.300 nan 0.000 0.454 18 L N 4.289 125.695 121.223 0.306 0.000 2.270 18 L HA 0.293 4.381 4.340 -0.419 0.000 0.286 18 L C 0.432 177.411 176.870 0.182 0.000 1.059 18 L CA -0.005 54.970 54.840 0.225 0.000 0.839 18 L CB 0.137 42.325 42.059 0.215 0.000 1.221 18 L HN 0.704 nan 8.230 nan 0.000 0.431 19 D N 3.819 124.312 120.400 0.154 0.000 2.845 19 D HA -0.235 4.153 4.640 -0.419 0.000 0.229 19 D C 0.887 177.265 176.300 0.130 0.000 1.170 19 D CA 1.472 55.543 54.000 0.118 0.000 0.717 19 D CB -0.515 40.339 40.800 0.091 0.000 1.073 19 D HN 1.096 nan 8.370 nan 0.000 0.424 20 G N -0.774 108.143 108.800 0.195 0.000 2.336 20 G HA2 -0.217 3.491 3.960 -0.419 0.000 0.194 20 G HA3 -0.217 3.491 3.960 -0.419 0.000 0.194 20 G C 0.015 175.060 174.900 0.241 0.000 0.999 20 G CA 0.102 45.325 45.100 0.205 0.000 0.669 20 G HN 0.441 nan 8.290 nan 0.000 0.482 21 E N 1.252 121.566 120.200 0.190 0.000 2.174 21 E HA 0.524 4.622 4.350 -0.419 0.000 0.282 21 E C 0.229 176.825 176.600 -0.008 0.000 0.992 21 E CA -0.432 56.032 56.400 0.106 0.000 0.803 21 E CB 1.758 31.514 29.700 0.092 0.000 1.090 21 E HN 0.416 nan 8.360 nan 0.000 0.396 25 H N 2.503 121.580 119.070 0.013 0.000 3.092 25 H HA 0.227 4.531 4.556 -0.420 0.000 0.263 25 H C 0.201 175.606 175.328 0.128 0.000 1.611 25 H CA -0.105 55.997 56.048 0.091 0.000 1.457 25 H CB 0.347 30.270 29.762 0.268 0.000 1.731 25 H HN 0.641 nan 8.280 nan 0.000 0.532 26 I N 3.043 123.653 120.570 0.067 0.000 2.517 26 I HA -0.037 3.881 4.170 -0.419 0.000 0.285 26 I C 0.433 176.543 176.117 -0.011 0.000 1.106 26 I CA -0.279 60.950 61.300 -0.118 0.000 1.402 26 I CB 0.250 37.958 38.000 -0.487 0.000 1.399 26 I HN 0.316 nan 8.210 nan 0.000 0.535 27 K N 4.193 124.623 120.400 0.049 0.000 3.029 27 K HA 0.159 4.228 4.320 -0.419 0.000 0.347 27 K C 0.164 176.811 176.600 0.078 0.000 0.994 27 K CA 0.035 56.360 56.287 0.063 0.000 1.278 27 K CB -0.079 32.473 32.500 0.087 0.000 1.270 27 K HN 0.658 nan 8.250 nan 0.000 0.550 28 T N 0.804 115.397 114.554 0.065 0.000 2.819 28 T HA 0.120 4.219 4.350 -0.419 0.000 0.282 28 T C -0.469 174.307 174.700 0.127 0.000 1.013 28 T CA 0.349 62.482 62.100 0.055 0.000 1.159 28 T CB -0.797 68.080 68.868 0.014 0.000 1.007 28 T HN 0.283 nan 8.240 nan 0.000 0.514 29 F N 2.457 122.406 119.950 -0.003 0.000 2.613 29 F HA 0.757 5.036 4.527 -0.413 0.000 0.310 29 F C -0.916 174.912 175.800 0.046 0.000 1.085 29 F CA -1.279 56.750 58.000 0.048 0.000 0.945 29 F CB 1.834 40.854 39.000 0.034 0.000 1.298 29 F HN 0.561 nan 8.300 nan 0.000 0.455 30 E N 3.016 123.166 120.200 -0.084 0.000 2.317 30 E HA 0.632 4.731 4.350 -0.419 0.000 0.270 30 E C -1.458 175.133 176.600 -0.014 0.000 0.899 30 E CA -0.702 55.550 56.400 -0.247 0.000 0.814 30 E CB 1.671 31.266 29.700 -0.175 0.000 1.296 30 E HN 1.103 nan 8.360 nan 0.000 0.404 31 A N 3.896 126.724 122.820 0.013 0.000 2.336 31 A HA 0.648 4.717 4.320 -0.419 0.000 0.291 31 A C -0.180 177.422 177.584 0.030 0.000 1.266 31 A CA -0.601 51.487 52.037 0.085 0.000 0.891 31 A CB 0.797 19.827 19.000 0.049 0.000 1.366 31 A HN 0.686 nan 8.150 nan 0.000 0.507 32 N N 0.361 119.159 118.700 0.163 0.000 2.701 32 N HA 0.247 4.735 4.740 -0.419 0.000 0.258 32 N C -0.997 174.605 175.510 0.154 0.000 1.262 32 N CA -0.217 52.885 53.050 0.086 0.000 0.780 32 N CB 1.584 40.086 38.487 0.026 0.000 1.380 32 N HN 0.542 nan 8.380 nan 0.000 0.548 33 V N -0.202 119.783 119.914 0.118 0.000 2.509 33 V HA 0.049 3.918 4.120 -0.419 0.000 0.297 33 V C 0.972 177.090 176.094 0.040 0.000 1.014 33 V CA -0.159 62.216 62.300 0.126 0.000 1.127 33 V CB 0.325 32.171 31.823 0.039 0.000 0.925 33 V HN 0.503 nan 8.190 nan 0.000 0.480 34 E N 4.475 124.677 120.200 0.004 0.000 2.324 34 E HA 0.111 4.210 4.350 -0.419 0.000 0.271 34 E C 0.006 176.606 176.600 -0.000 0.000 1.028 34 E CA -0.505 55.883 56.400 -0.019 0.000 0.890 34 E CB 0.655 30.323 29.700 -0.053 0.000 1.004 34 E HN 0.808 nan 8.360 nan 0.000 0.431 35 K N 5.163 125.562 120.400 -0.002 0.000 2.231 35 K HA 0.160 4.229 4.320 -0.419 0.000 0.255 35 K C -1.145 175.455 176.600 -0.001 0.000 1.108 35 K CA -0.406 55.883 56.287 0.004 0.000 0.997 35 K CB 0.139 32.641 32.500 0.002 0.000 1.549 35 K HN 0.331 nan 8.250 nan 0.000 0.419 36 N N 3.193 121.893 118.700 -0.000 0.000 2.321 36 N HA 0.250 4.739 4.740 -0.419 0.000 0.299 36 N C -1.130 174.380 175.510 -0.001 0.000 1.048 36 N CA -0.286 52.762 53.050 -0.004 0.000 0.836 36 N CB 1.087 39.569 38.487 -0.009 0.000 1.269 36 N HN 0.548 nan 8.380 nan 0.000 0.486 37 K N -0.384 120.015 120.400 -0.002 0.000 1.987 37 K HA -0.216 3.852 4.320 -0.419 0.000 0.206 37 K C -0.535 176.066 176.600 0.001 0.000 1.587 37 K CA 1.524 57.811 56.287 -0.001 0.000 0.589 37 K CB -1.298 31.201 32.500 -0.001 0.000 0.682 37 K HN 0.686 nan 8.250 nan 0.000 0.876 38 S N 1.810 117.510 115.700 0.001 0.000 3.355 38 S HA 0.299 4.518 4.470 -0.419 0.000 0.293 38 S C -0.369 174.232 174.600 0.002 0.000 1.197 38 S CA 0.251 58.451 58.200 0.001 0.000 1.117 38 S CB 0.216 63.416 63.200 -0.000 0.000 1.587 38 S HN 0.432 nan 8.310 nan 0.000 0.536 39 E N 2.034 122.237 120.200 0.004 0.000 2.639 39 E HA 0.201 4.300 4.350 -0.419 0.000 0.378 39 E C 0.253 176.859 176.600 0.009 0.000 1.002 39 E CA -0.264 56.140 56.400 0.007 0.000 0.747 39 E CB 0.556 30.263 29.700 0.012 0.000 1.571 39 E HN 0.224 nan 8.360 nan 0.000 0.382 40 V N 4.188 124.106 119.914 0.007 0.000 2.277 40 V HA -0.220 3.648 4.120 -0.419 0.000 0.239 40 V C 0.403 176.505 176.094 0.013 0.000 1.006 40 V CA 2.557 64.861 62.300 0.008 0.000 1.018 40 V CB -0.116 31.711 31.823 0.006 0.000 0.665 40 V HN 0.808 nan 8.190 nan 0.000 0.488 41 N N -0.269 118.443 118.700 0.018 0.000 2.800 41 N HA 0.340 4.828 4.740 -0.419 0.000 0.240 41 N C -0.175 175.361 175.510 0.044 0.000 1.096 41 N CA -0.467 52.600 53.050 0.027 0.000 0.877 41 N CB 0.256 38.758 38.487 0.025 0.000 1.138 41 N HN 0.514 nan 8.380 nan 0.000 0.509 45 R N 0.493 121.044 120.500 0.085 0.000 3.785 45 R HA 0.820 4.908 4.340 -0.419 0.000 0.255 45 R C 0.058 176.405 176.300 0.077 0.000 1.485 45 R CA -0.420 55.721 56.100 0.069 0.000 1.555 45 R CB 0.671 30.996 30.300 0.042 0.000 1.362 45 R HN 0.193 nan 8.270 nan 0.000 0.702 49 G N 1.938 110.759 108.800 0.035 0.000 2.350 49 G HA2 0.279 3.987 3.960 -0.419 0.000 0.305 49 G HA3 0.279 3.987 3.960 -0.419 0.000 0.305 49 G C -1.570 173.387 174.900 0.095 0.000 1.479 49 G CA -0.793 44.342 45.100 0.058 0.000 0.949 49 G HN 0.854 nan 8.290 nan 0.000 0.651 50 H N 0.790 119.857 119.070 -0.006 0.000 2.620 50 H HA 0.651 4.955 4.556 -0.419 0.000 0.313 50 H C 0.232 175.560 175.328 0.001 0.000 1.075 50 H CA 0.215 56.258 56.048 -0.007 0.000 1.397 50 H CB 0.792 30.551 29.762 -0.005 0.000 1.446 50 H HN 0.813 nan 8.280 nan 0.000 0.493 51 K N 2.732 123.204 120.400 0.120 0.000 2.428 51 K HA 0.219 4.287 4.320 -0.419 0.000 0.279 51 K C -0.970 175.637 176.600 0.011 0.000 1.041 51 K CA -0.977 55.277 56.287 -0.054 0.000 0.887 51 K CB 1.393 33.897 32.500 0.006 0.000 1.535 51 K HN 0.429 nan 8.250 nan 0.000 0.417 52 T N 0.127 114.675 114.554 -0.010 0.000 2.937 52 T HA 0.029 4.127 4.350 -0.419 0.000 0.316 52 T C 0.450 175.185 174.700 0.058 0.000 1.079 52 T CA 0.290 62.403 62.100 0.022 0.000 1.131 52 T CB 0.093 68.970 68.868 0.015 0.000 1.000 52 T HN 0.528 nan 8.240 nan 0.000 0.549 53 T N 4.490 119.082 114.554 0.062 0.000 3.427 53 T HA 0.152 4.251 4.350 -0.419 0.000 0.256 53 T C 1.565 176.312 174.700 0.079 0.000 1.172 53 T CA 0.272 62.415 62.100 0.072 0.000 1.018 53 T CB -0.654 68.246 68.868 0.055 0.000 0.981 53 T HN 0.745 nan 8.240 nan 0.000 0.555 54 G N 1.621 110.466 108.800 0.074 0.000 2.781 54 G HA2 0.251 3.960 3.960 -0.419 0.000 0.157 54 G HA3 0.251 3.960 3.960 -0.419 0.000 0.157 54 G C 1.094 176.075 174.900 0.135 0.000 1.823 54 G CA 0.353 45.500 45.100 0.079 0.000 0.932 54 G HN 0.801 nan 8.290 nan 0.000 0.398 55 A N -1.089 121.836 122.820 0.175 0.000 2.826 55 A HA -0.198 3.870 4.320 -0.419 0.000 0.274 55 A C 0.698 178.456 177.584 0.290 0.000 1.443 55 A CA 1.466 53.701 52.037 0.330 0.000 0.833 55 A CB -2.613 16.685 19.000 0.496 0.000 1.023 55 A HN 1.648 nan 8.150 nan 0.000 0.600 56 N N -0.166 118.568 118.700 0.057 0.000 2.444 56 N HA 0.585 5.074 4.740 -0.419 0.000 0.255 56 N C 0.465 175.711 175.510 -0.441 0.000 1.255 56 N CA 0.620 53.559 53.050 -0.186 0.000 0.933 56 N CB 0.934 39.346 38.487 -0.125 0.000 1.143 56 N HN 1.361 nan 8.380 nan 0.000 0.453 57 G N -1.177 106.990 108.800 -1.054 0.000 2.489 57 G HA2 0.535 4.244 3.960 -0.419 0.000 0.305 57 G HA3 0.535 4.244 3.960 -0.419 0.000 0.305 57 G C -1.465 172.989 174.900 -0.743 0.000 1.311 57 G CA -0.735 43.847 45.100 -0.864 0.000 0.813 57 G HN 0.703 nan 8.290 nan 0.000 0.480 58 T N -1.286 113.112 114.554 -0.260 0.000 2.926 58 T HA 0.918 5.017 4.350 -0.419 0.000 0.289 58 T C 0.258 174.907 174.700 -0.086 0.000 1.054 58 T CA 0.196 62.193 62.100 -0.172 0.000 1.015 58 T CB 1.814 70.600 68.868 -0.137 0.000 1.167 58 T HN 1.749 nan 8.240 nan 0.000 0.526 59 G N -0.313 108.243 108.800 -0.407 0.000 2.490 59 G HA2 0.616 4.324 3.960 -0.419 0.000 0.308 59 G HA3 0.616 4.324 3.960 -0.419 0.000 0.308 59 G C -1.231 173.282 174.900 -0.645 0.000 1.286 59 G CA -0.011 44.778 45.100 -0.519 0.000 0.825 59 G HN 0.902 nan 8.290 nan 0.000 0.479 60 T N -2.270 112.080 114.554 -0.341 0.000 2.840 60 T HA 0.892 4.990 4.350 -0.419 0.000 0.317 60 T C -1.185 173.732 174.700 0.362 0.000 1.401 60 T CA 0.768 62.876 62.100 0.013 0.000 1.028 60 T CB 1.423 70.312 68.868 0.036 0.000 1.317 60 T HN 2.485 nan 8.240 nan 0.000 0.495 61 A N 1.574 124.649 122.820 0.426 0.000 2.597 61 A HA 0.795 4.863 4.320 -0.419 0.000 0.292 61 A C -0.458 177.248 177.584 0.204 0.000 1.057 61 A CA -0.445 51.806 52.037 0.356 0.000 0.674 61 A CB 1.155 20.419 19.000 0.441 0.000 1.278 61 A HN 1.539 nan 8.150 nan 0.000 0.416 62 T N -0.710 113.902 114.554 0.096 0.000 2.829 62 T HA 0.741 4.839 4.350 -0.419 0.000 0.280 62 T C -0.589 174.117 174.700 0.011 0.000 0.999 62 T CA -0.409 61.762 62.100 0.119 0.000 0.983 62 T CB 0.640 69.588 68.868 0.132 0.000 0.968 62 T HN 0.380 nan 8.240 nan 0.000 0.446 63 F N 2.052 122.046 119.950 0.073 0.000 2.382 63 F HA 0.392 4.667 4.527 -0.421 0.000 0.331 63 F C 1.237 177.101 175.800 0.106 0.000 1.121 63 F CA -0.960 57.076 58.000 0.059 0.000 1.183 63 F CB 0.535 39.521 39.000 -0.022 0.000 1.207 63 F HN 0.772 nan 8.300 nan 0.000 0.555 64 Y N 2.038 122.441 120.300 0.172 0.000 2.217 64 Y HA 0.212 4.510 4.550 -0.421 0.000 0.286 64 Y C 0.201 176.160 175.900 0.098 0.000 1.117 64 Y CA 0.614 58.781 58.100 0.112 0.000 1.113 64 Y CB -0.124 38.393 38.460 0.096 0.000 1.053 64 Y HN 0.467 nan 8.280 nan 0.000 0.501 65 K N 0.418 120.453 120.400 -0.608 0.000 2.340 65 K HA 0.687 4.756 4.320 -0.419 0.000 0.244 65 K C -1.815 174.638 176.600 -0.246 0.000 0.973 65 K CA -1.007 54.899 56.287 -0.634 0.000 0.828 65 K CB 2.641 34.574 32.500 -0.945 0.000 1.226 65 K HN -0.084 nan 8.250 nan 0.000 0.437 66 V N 1.272 121.073 119.914 -0.188 0.000 2.409 66 V HA 0.213 4.082 4.120 -0.419 0.000 0.290 66 V C -0.325 175.729 176.094 -0.066 0.000 1.017 66 V CA -0.850 61.397 62.300 -0.089 0.000 0.841 66 V CB 1.338 33.113 31.823 -0.080 0.000 1.003 66 V HN 0.970 nan 8.190 nan 0.000 0.426 67 T N 2.931 117.467 114.554 -0.029 0.000 2.834 67 T HA 0.120 4.219 4.350 -0.419 0.000 0.298 67 T C 1.475 176.198 174.700 0.038 0.000 0.966 67 T CA 0.454 62.546 62.100 -0.013 0.000 1.141 67 T CB 0.973 69.832 68.868 -0.014 0.000 0.905 67 T HN 0.690 nan 8.240 nan 0.000 0.535 68 S N 4.452 120.151 115.700 -0.002 0.000 2.372 68 S HA -0.191 4.027 4.470 -0.419 0.000 0.227 68 S C 1.971 176.581 174.600 0.017 0.000 1.044 68 S CA 1.938 60.133 58.200 -0.007 0.000 1.050 68 S CB -0.275 62.915 63.200 -0.017 0.000 0.901 68 S HN 0.845 nan 8.310 nan 0.000 0.447 69 K N 0.352 120.774 120.400 0.037 0.000 2.032 69 K HA -0.202 3.867 4.320 -0.419 0.000 0.218 69 K C 1.842 178.511 176.600 0.114 0.000 1.054 69 K CA 1.846 58.169 56.287 0.059 0.000 0.941 69 K CB -0.525 32.013 32.500 0.064 0.000 0.720 69 K HN 0.285 nan 8.250 nan 0.000 0.449 70 F N 2.061 121.996 119.950 -0.025 0.000 2.065 70 F HA -0.278 3.997 4.527 -0.420 0.000 0.298 70 F C 2.030 177.821 175.800 -0.015 0.000 1.112 70 F CA 1.403 59.398 58.000 -0.008 0.000 1.212 70 F CB -0.668 38.308 39.000 -0.040 0.000 0.975 70 F HN -0.215 nan 8.300 nan 0.000 0.476 71 V N 0.821 120.646 119.914 -0.149 0.000 2.219 71 V HA -0.334 3.535 4.120 -0.419 0.000 0.248 71 V C 2.429 178.409 176.094 -0.190 0.000 1.053 71 V CA 1.967 64.113 62.300 -0.258 0.000 1.009 71 V CB -1.542 30.195 31.823 -0.142 0.000 0.636 71 V HN 0.486 nan 8.190 nan 0.000 0.445 72 L N -0.233 120.933 121.223 -0.095 0.000 2.051 72 L HA -0.096 3.992 4.340 -0.419 0.000 0.214 72 L C 1.416 178.247 176.870 -0.066 0.000 1.076 72 L CA 1.578 56.377 54.840 -0.067 0.000 0.758 72 L CB -0.624 41.413 42.059 -0.037 0.000 0.890 72 L HN 0.289 nan 8.230 nan 0.000 0.433 77 Y N 0.808 121.081 120.300 -0.044 0.000 2.231 77 Y HA 0.077 4.376 4.550 -0.418 0.000 0.294 77 Y C 2.255 178.137 175.900 -0.030 0.000 1.120 77 Y CA 1.112 59.190 58.100 -0.037 0.000 1.141 77 Y CB -0.404 38.035 38.460 -0.035 0.000 1.022 77 Y HN -0.017 nan 8.280 nan 0.000 0.523 78 V N 0.370 120.373 119.914 0.148 0.000 2.720 78 V HA -0.260 3.609 4.120 -0.419 0.000 0.256 78 V C 1.897 178.018 176.094 0.045 0.000 1.082 78 V CA 1.722 64.068 62.300 0.076 0.000 1.101 78 V CB -0.320 31.526 31.823 0.039 0.000 0.693 78 V HN 0.371 nan 8.190 nan 0.000 0.479 79 K N 0.995 121.411 120.400 0.027 0.000 1.978 79 K HA -0.210 3.858 4.320 -0.419 0.000 0.214 79 K C 1.991 178.597 176.600 0.009 0.000 1.049 79 K CA 2.099 58.387 56.287 0.002 0.000 0.939 79 K CB -0.391 32.095 32.500 -0.022 0.000 0.721 79 K HN 0.629 nan 8.250 nan 0.000 0.441 80 K N 0.625 121.032 120.400 0.010 0.000 2.574 80 K HA -0.024 4.045 4.320 -0.419 0.000 0.193 80 K C 0.557 177.181 176.600 0.040 0.000 1.035 80 K CA 0.900 57.197 56.287 0.016 0.000 0.982 80 K CB -0.327 32.175 32.500 0.004 0.000 0.795 80 K HN 0.275 nan 8.250 nan 0.000 0.491 81 G N 0.541 109.370 108.800 0.048 0.000 2.338 81 G HA2 -0.254 3.454 3.960 -0.419 0.000 0.296 81 G HA3 -0.254 3.454 3.960 -0.419 0.000 0.296 81 G C -0.466 174.463 174.900 0.047 0.000 1.040 81 G CA 0.500 45.626 45.100 0.043 0.000 1.004 81 G HN 0.407 nan 8.290 nan 0.000 0.509 82 S N -0.558 115.190 115.700 0.079 0.000 2.569 82 S HA 0.602 4.820 4.470 -0.419 0.000 0.280 82 S C -1.155 173.430 174.600 -0.026 0.000 1.111 82 S CA -0.803 57.420 58.200 0.038 0.000 0.887 82 S CB 1.750 64.993 63.200 0.071 0.000 1.095 82 S HN 0.266 nan 8.310 nan 0.000 0.476 83 D N 3.525 123.851 120.400 -0.124 0.000 2.381 83 D HA 0.408 4.797 4.640 -0.419 0.000 0.235 83 D C -2.151 173.896 176.300 -0.422 0.000 1.068 83 D CA -1.128 52.763 54.000 -0.182 0.000 0.832 83 D CB 1.598 42.372 40.800 -0.044 0.000 1.101 83 D HN 0.253 nan 8.370 nan 0.000 0.515 84 P HA 0.187 nan 4.420 nan 0.000 0.276 84 P C -0.957 175.905 177.300 -0.730 0.000 1.252 84 P CA -0.357 62.218 63.100 -0.874 0.000 0.802 84 P CB 0.810 31.692 31.700 -1.362 0.000 1.035 85 Y N 0.584 120.618 120.300 -0.443 0.000 2.369 85 Y HA 0.340 4.650 4.550 -0.399 0.000 0.337 85 Y C 0.351 176.139 175.900 -0.187 0.000 0.961 85 Y CA -0.394 57.594 58.100 -0.187 0.000 1.186 85 Y CB 0.218 38.655 38.460 -0.039 0.000 1.139 85 Y HN 0.136 nan 8.280 nan 0.000 0.494 86 F N -0.008 120.084 119.950 0.237 0.000 2.408 86 F HA 0.618 4.891 4.527 -0.424 0.000 0.325 86 F C 0.559 176.444 175.800 0.142 0.000 1.082 86 F CA -1.386 56.734 58.000 0.201 0.000 1.032 86 F CB 0.748 39.897 39.000 0.248 0.000 1.259 86 F HN 0.095 nan 8.300 nan 0.000 0.503 87 T N 2.834 117.599 114.554 0.353 0.000 2.809 87 T HA 0.370 4.468 4.350 -0.419 0.000 0.296 87 T C -0.714 174.091 174.700 0.175 0.000 1.015 87 T CA -0.431 61.806 62.100 0.229 0.000 0.954 87 T CB 0.459 69.448 68.868 0.200 0.000 0.950 87 T HN 0.529 nan 8.240 nan 0.000 0.450 88 L N 4.571 125.787 121.223 -0.011 0.000 2.268 88 L HA 0.442 4.530 4.340 -0.419 0.000 0.289 88 L C 0.060 176.831 176.870 -0.166 0.000 1.064 88 L CA -0.379 54.372 54.840 -0.147 0.000 0.824 88 L CB 0.588 42.362 42.059 -0.476 0.000 1.202 88 L HN 0.582 nan 8.230 nan 0.000 0.433 89 Q N 4.694 124.482 119.800 -0.020 0.000 2.462 89 Q HA 0.585 4.674 4.340 -0.419 0.000 0.247 89 Q C -0.838 175.150 176.000 -0.020 0.000 1.044 89 Q CA -0.409 55.367 55.803 -0.044 0.000 0.803 89 Q CB 1.412 30.113 28.738 -0.063 0.000 1.190 89 Q HN 0.847 nan 8.270 nan 0.000 0.507 90 A N 2.774 125.561 122.820 -0.056 0.000 2.468 90 A HA 0.762 4.830 4.320 -0.419 0.000 0.277 90 A C -0.980 176.644 177.584 0.067 0.000 1.203 90 A CA -0.556 51.499 52.037 0.030 0.000 0.932 90 A CB 1.320 20.398 19.000 0.129 0.000 1.438 90 A HN 0.465 nan 8.150 nan 0.000 0.468 91 V N 1.165 121.131 119.914 0.086 0.000 2.347 91 V HA 0.271 4.140 4.120 -0.419 0.000 0.280 91 V C -0.275 175.860 176.094 0.068 0.000 1.021 91 V CA -0.475 61.859 62.300 0.056 0.000 0.847 91 V CB 0.963 32.801 31.823 0.025 0.000 0.990 91 V HN 0.724 nan 8.190 nan 0.000 0.444 92 L N 5.492 126.748 121.223 0.055 0.000 2.525 92 L HA 0.179 4.267 4.340 -0.419 0.000 0.278 92 L C 0.572 177.436 176.870 -0.010 0.000 1.218 92 L CA 0.485 55.343 54.840 0.030 0.000 0.878 92 L CB 0.496 42.574 42.059 0.031 0.000 1.127 92 L HN 0.859 nan 8.230 nan 0.000 0.492 93 D N 1.316 121.686 120.400 -0.051 0.000 3.008 93 D HA 0.116 4.504 4.640 -0.419 0.000 0.312 93 D C -0.461 175.801 176.300 -0.063 0.000 1.361 93 D CA -0.446 53.518 54.000 -0.059 0.000 0.858 93 D CB -0.285 40.466 40.800 -0.082 0.000 1.098 93 D HN 0.340 nan 8.370 nan 0.000 0.482 94 D N 0.985 121.357 120.400 -0.046 0.000 2.336 94 D HA -0.002 4.386 4.640 -0.419 0.000 0.249 94 D C 0.935 177.216 176.300 -0.032 0.000 1.213 94 D CA -0.130 53.845 54.000 -0.042 0.000 0.870 94 D CB 1.649 42.432 40.800 -0.029 0.000 1.076 94 D HN 0.046 nan 8.370 nan 0.000 0.483 95 Q N 2.355 122.134 119.800 -0.035 0.000 2.230 95 Q HA -0.106 3.982 4.340 -0.419 0.000 0.202 95 Q C 1.723 177.711 176.000 -0.021 0.000 0.963 95 Q CA 1.085 56.871 55.803 -0.027 0.000 0.866 95 Q CB -0.268 28.453 28.738 -0.029 0.000 0.931 95 Q HN 0.426 nan 8.270 nan 0.000 0.452 96 S N -0.543 115.144 115.700 -0.021 0.000 2.402 96 S HA -0.186 4.033 4.470 -0.419 0.000 0.233 96 S C 0.865 175.459 174.600 -0.011 0.000 1.030 96 S CA 1.316 59.507 58.200 -0.015 0.000 1.003 96 S CB -0.554 62.637 63.200 -0.014 0.000 0.813 96 S HN 0.593 nan 8.310 nan 0.000 0.477 97 S N -0.732 114.962 115.700 -0.011 0.000 3.631 97 S HA -0.162 4.057 4.470 -0.419 0.000 0.366 97 S C 0.841 175.439 174.600 -0.003 0.000 0.993 97 S CA 0.987 59.182 58.200 -0.007 0.000 1.167 97 S CB -1.872 61.323 63.200 -0.008 0.000 0.909 97 S HN 0.916 nan 8.310 nan 0.000 0.478 98 G N 0.299 109.098 108.800 -0.001 0.000 2.499 98 G HA2 -0.152 3.557 3.960 -0.419 0.000 0.221 98 G HA3 -0.152 3.557 3.960 -0.419 0.000 0.221 98 G C 1.209 176.111 174.900 0.003 0.000 1.109 98 G CA 1.342 46.443 45.100 0.002 0.000 0.749 98 G HN 0.689 nan 8.290 nan 0.000 0.568 99 R N -2.387 118.115 120.500 0.003 0.000 4.480 99 R HA 0.466 4.554 4.340 -0.419 0.000 0.131 99 R C 1.454 177.755 176.300 0.001 0.000 1.015 99 R CA 0.652 56.753 56.100 0.003 0.000 0.941 99 R CB 0.040 30.344 30.300 0.006 0.000 1.426 99 R HN 0.267 nan 8.270 nan 0.000 0.435 100 G N -1.029 107.772 108.800 0.001 0.000 3.331 100 G HA2 0.224 3.933 3.960 -0.419 0.000 0.153 100 G HA3 0.224 3.933 3.960 -0.419 0.000 0.153 100 G C -1.156 173.744 174.900 -0.001 0.000 1.216 100 G CA -0.023 45.076 45.100 -0.001 0.000 1.426 100 G HN 0.093 nan 8.290 nan 0.000 0.705 101 T N 1.624 116.178 114.554 -0.000 0.000 3.050 101 T HA 0.611 4.709 4.350 -0.419 0.000 0.310 101 T C -1.290 173.412 174.700 0.004 0.000 0.978 101 T CA -0.347 61.753 62.100 0.001 0.000 1.013 101 T CB 1.942 70.809 68.868 -0.003 0.000 1.000 101 T HN 0.438 nan 8.240 nan 0.000 0.447 102 E N 1.294 121.500 120.200 0.009 0.000 2.299 102 E HA 0.666 4.764 4.350 -0.419 0.000 0.260 102 E C -0.204 176.406 176.600 0.017 0.000 0.944 102 E CA -1.149 55.257 56.400 0.011 0.000 0.815 102 E CB 1.753 31.461 29.700 0.013 0.000 1.252 102 E HN 0.339 nan 8.360 nan 0.000 0.418 103 R N 0.386 120.892 120.500 0.010 0.000 2.490 103 R HA 0.436 4.525 4.340 -0.419 0.000 0.278 103 R C -1.259 175.050 176.300 0.015 0.000 1.069 103 R CA -0.295 55.811 56.100 0.010 0.000 1.080 103 R CB 0.644 30.939 30.300 -0.009 0.000 1.030 103 R HN 0.322 nan 8.270 nan 0.000 0.491 104 V N 3.189 123.120 119.914 0.029 0.000 2.588 104 V HA 0.418 4.286 4.120 -0.419 0.000 0.304 104 V C -0.220 175.844 176.094 -0.050 0.000 1.042 104 V CA -0.782 61.540 62.300 0.038 0.000 0.877 104 V CB 1.642 33.553 31.823 0.147 0.000 0.996 104 V HN 1.007 nan 8.190 nan 0.000 0.425 105 T N 2.853 117.318 114.554 -0.149 0.000 2.912 105 T HA 0.737 4.836 4.350 -0.419 0.000 0.288 105 T C -0.960 173.502 174.700 -0.397 0.000 1.030 105 T CA -0.775 61.175 62.100 -0.249 0.000 1.020 105 T CB 1.694 70.433 68.868 -0.214 0.000 1.056 105 T HN 0.271 nan 8.240 nan 0.000 0.480 106 L N 3.761 124.777 121.223 -0.345 0.000 2.408 106 L HA 0.351 4.440 4.340 -0.419 0.000 0.257 106 L C -0.873 175.954 176.870 -0.072 0.000 1.053 106 L CA -0.785 53.877 54.840 -0.297 0.000 0.922 106 L CB -0.303 41.534 42.059 -0.370 0.000 1.261 106 L HN 0.753 nan 8.230 nan 0.000 0.458 107 Y N 1.573 121.908 120.300 0.058 0.000 2.712 107 Y HA 0.006 4.532 4.550 -0.040 0.000 0.333 107 Y C 1.205 177.138 175.900 0.055 0.000 1.225 107 Y CA -0.060 58.061 58.100 0.036 0.000 1.499 107 Y CB -0.003 38.463 38.460 0.010 0.000 1.288 107 Y HN 0.561 nan 8.280 nan 0.000 0.575 108 D N -0.964 119.533 120.400 0.162 0.000 2.772 108 D HA -0.170 4.218 4.640 -0.419 0.000 0.233 108 D C -0.320 176.077 176.300 0.161 0.000 1.143 108 D CA 0.750 54.743 54.000 -0.012 0.000 0.700 108 D CB -1.046 39.509 40.800 -0.409 0.000 1.076 108 D HN 0.423 nan 8.370 nan 0.000 0.430 109 V N -0.384 119.646 119.914 0.193 0.000 2.740 109 V HA 0.433 4.302 4.120 -0.419 0.000 0.303 109 V C 0.295 176.495 176.094 0.177 0.000 1.054 109 V CA -0.195 62.162 62.300 0.095 0.000 1.106 109 V CB 1.702 33.276 31.823 -0.414 0.000 0.957 109 V HN 0.377 nan 8.190 nan 0.000 0.486 110 N N 4.349 123.102 118.700 0.088 0.000 2.542 110 N HA 0.483 4.971 4.740 -0.419 0.000 0.288 110 N C -1.309 174.228 175.510 0.046 0.000 1.115 110 N CA -0.606 52.571 53.050 0.211 0.000 0.924 110 N CB 1.096 39.827 38.487 0.406 0.000 1.526 110 N HN 0.547 nan 8.380 nan 0.000 0.515 111 F N 0.256 120.428 119.950 0.370 0.000 2.461 111 F HA 0.429 4.707 4.527 -0.415 0.000 0.337 111 F C 0.894 176.816 175.800 0.204 0.000 1.079 111 F CA -1.061 57.096 58.000 0.262 0.000 1.032 111 F CB 0.416 39.523 39.000 0.179 0.000 1.327 111 F HN 0.333 nan 8.300 nan 0.000 0.491 112 D N -0.319 120.308 120.400 0.379 0.000 2.295 112 D HA 0.240 4.629 4.640 -0.419 0.000 0.248 112 D C 0.721 177.121 176.300 0.166 0.000 1.154 112 D CA 0.193 54.320 54.000 0.212 0.000 0.857 112 D CB 1.233 42.121 40.800 0.147 0.000 1.117 112 D HN 0.469 nan 8.370 nan 0.000 0.468 113 S N 3.033 118.812 115.700 0.131 0.000 2.414 113 S HA -0.340 3.878 4.470 -0.419 0.000 0.238 113 S C 2.084 176.683 174.600 -0.003 0.000 1.055 113 S CA 1.685 59.926 58.200 0.068 0.000 1.174 113 S CB -0.700 62.539 63.200 0.064 0.000 1.087 113 S HN 0.744 nan 8.310 nan 0.000 0.428 114 A N 1.536 124.361 122.820 0.008 0.000 1.896 114 A HA -0.316 3.753 4.320 -0.419 0.000 0.220 114 A C 2.047 179.610 177.584 -0.034 0.000 1.206 114 A CA 2.420 54.449 52.037 -0.014 0.000 0.647 114 A CB -0.833 18.170 19.000 0.005 0.000 0.828 114 A HN 0.542 nan 8.150 nan 0.000 0.455 115 K N -0.765 119.632 120.400 -0.005 0.000 2.113 115 K HA -0.163 3.906 4.320 -0.419 0.000 0.208 115 K C 1.741 178.284 176.600 -0.095 0.000 1.047 115 K CA 1.855 58.135 56.287 -0.012 0.000 0.928 115 K CB -0.401 32.133 32.500 0.056 0.000 0.716 115 K HN 0.693 nan 8.250 nan 0.000 0.446 116 I N -0.025 120.449 120.570 -0.161 0.000 2.333 116 I HA -0.150 3.768 4.170 -0.419 0.000 0.246 116 I C 2.428 178.372 176.117 -0.288 0.000 1.106 116 I CA 0.729 61.834 61.300 -0.326 0.000 1.411 116 I CB -0.421 37.304 38.000 -0.458 0.000 1.082 116 I HN 0.077 nan 8.210 nan 0.000 0.420 117 A N 0.529 123.219 122.820 -0.215 0.000 1.948 117 A HA -0.264 3.805 4.320 -0.419 0.000 0.220 117 A C 2.420 179.921 177.584 -0.137 0.000 1.177 117 A CA 2.212 54.142 52.037 -0.178 0.000 0.636 117 A CB -0.848 18.080 19.000 -0.120 0.000 0.815 117 A HN 0.417 nan 8.150 nan 0.000 0.449 118 S N -0.983 114.651 115.700 -0.110 0.000 2.584 118 S HA -0.010 4.208 4.470 -0.419 0.000 0.240 118 S C 1.341 175.889 174.600 -0.086 0.000 0.975 118 S CA 0.760 58.912 58.200 -0.079 0.000 0.949 118 S CB -0.610 62.559 63.200 -0.052 0.000 0.761 118 S HN 0.285 nan 8.310 nan 0.000 0.536 119 L N 1.099 122.245 121.223 -0.129 0.000 2.465 119 L HA 0.369 4.457 4.340 -0.419 0.000 0.224 119 L C 0.696 177.513 176.870 -0.089 0.000 1.145 119 L CA 0.914 55.680 54.840 -0.123 0.000 0.834 119 L CB -0.586 41.353 42.059 -0.200 0.000 0.944 119 L HN 0.396 nan 8.230 nan 0.000 0.451 128 E N 0.509 120.756 120.200 0.078 0.000 2.318 128 E HA 0.002 4.101 4.350 -0.419 0.000 0.193 128 E C -0.397 176.303 176.600 0.167 0.000 0.998 128 E CA 0.411 56.881 56.400 0.117 0.000 0.859 128 E CB 0.301 30.070 29.700 0.115 0.000 0.812 128 E HN 0.252 nan 8.360 nan 0.000 0.492 129 E N 2.115 122.397 120.200 0.138 0.000 1.944 129 E HA 0.105 4.203 4.350 -0.419 0.000 0.272 129 E C -0.781 175.935 176.600 0.194 0.000 1.195 129 E CA -0.201 56.295 56.400 0.160 0.000 0.926 129 E CB 0.850 30.617 29.700 0.111 0.000 1.051 129 E HN -0.102 nan 8.360 nan 0.000 0.404 130 V N 5.155 125.245 119.914 0.292 0.000 2.567 130 V HA 0.275 4.144 4.120 -0.419 0.000 0.289 130 V C -2.063 174.284 176.094 0.422 0.000 1.049 130 V CA -2.037 60.470 62.300 0.345 0.000 0.969 130 V CB 1.250 33.319 31.823 0.410 0.000 0.995 130 V HN 0.504 nan 8.190 nan 0.000 0.471 131 P HA 0.633 nan 4.420 nan 0.000 0.278 131 P C -1.175 176.358 177.300 0.389 0.000 1.258 131 P CA -0.279 62.958 63.100 0.227 0.000 0.811 131 P CB 0.731 32.507 31.700 0.126 0.000 1.063 132 F N -2.925 117.111 119.950 0.144 0.000 2.744 132 F HA 0.628 4.904 4.527 -0.418 0.000 0.311 132 F C -1.662 174.150 175.800 0.020 0.000 1.144 132 F CA -0.936 57.042 58.000 -0.037 0.000 0.938 132 F CB 0.620 39.349 39.000 -0.451 0.000 1.292 132 F HN 0.261 nan 8.300 nan 0.000 0.444 133 T N 1.169 115.910 114.554 0.313 0.000 3.038 133 T HA 0.573 4.671 4.350 -0.419 0.000 0.344 133 T C -0.648 174.199 174.700 0.245 0.000 1.054 133 T CA -0.515 61.687 62.100 0.170 0.000 1.092 133 T CB -0.310 68.573 68.868 0.024 0.000 1.031 133 T HN 0.954 nan 8.240 nan 0.000 0.482 134 F N 1.179 121.313 119.950 0.306 0.000 2.485 134 F HA 0.714 4.982 4.527 -0.432 0.000 0.327 134 F C 1.043 176.913 175.800 0.116 0.000 1.203 134 F CA -0.855 57.261 58.000 0.194 0.000 1.295 134 F CB 0.485 39.615 39.000 0.217 0.000 1.191 134 F HN 0.335 nan 8.300 nan 0.000 0.588 135 E N -0.661 119.622 120.200 0.138 0.000 2.526 135 E HA 0.153 4.252 4.350 -0.419 0.000 0.208 135 E C -1.053 175.636 176.600 0.149 0.000 0.997 135 E CA 0.271 56.674 56.400 0.005 0.000 0.961 135 E CB 0.238 29.904 29.700 -0.057 0.000 1.030 135 E HN 0.660 nan 8.360 nan 0.000 0.483 136 D N -0.997 119.650 120.400 0.410 0.000 2.722 136 D HA 0.063 4.451 4.640 -0.419 0.000 0.231 136 D C -1.354 175.162 176.300 0.360 0.000 1.218 136 D CA -0.550 53.699 54.000 0.416 0.000 0.753 136 D CB 0.519 41.511 40.800 0.320 0.000 1.471 136 D HN -0.047 nan 8.370 nan 0.000 0.455 137 F N 1.397 121.388 119.950 0.069 0.000 2.613 137 F HA 0.845 5.128 4.527 -0.406 0.000 0.342 137 F C -1.115 174.518 175.800 -0.278 0.000 1.066 137 F CA -0.443 57.423 58.000 -0.223 0.000 1.002 137 F CB 1.930 40.823 39.000 -0.177 0.000 1.319 137 F HN 0.121 nan 8.300 nan 0.000 0.495 138 D N -0.088 119.885 120.400 -0.712 0.000 2.720 138 D HA 0.326 4.715 4.640 -0.419 0.000 0.239 138 D C -1.837 174.298 176.300 -0.275 0.000 1.218 138 D CA -0.282 53.305 54.000 -0.689 0.000 0.748 138 D CB 2.575 43.073 40.800 -0.504 0.000 1.387 138 D HN 0.506 nan 8.370 nan 0.000 0.438 139 V N 4.441 124.242 119.914 -0.189 0.000 2.468 139 V HA 0.212 4.081 4.120 -0.419 0.000 0.256 139 V C -1.113 174.953 176.094 -0.047 0.000 0.998 139 V CA -0.843 61.432 62.300 -0.042 0.000 1.114 139 V CB 0.972 32.817 31.823 0.037 0.000 1.378 139 V HN 0.459 nan 8.190 nan 0.000 0.573 140 P HA -0.165 nan 4.420 nan 0.000 0.213 140 P C 0.379 177.667 177.300 -0.021 0.000 1.170 140 P CA 1.507 64.589 63.100 -0.030 0.000 0.902 140 P CB 0.662 32.352 31.700 -0.016 0.000 0.789 141 E N -1.554 118.635 120.200 -0.017 0.000 2.339 141 E HA 0.383 4.482 4.350 -0.419 0.000 0.262 141 E C 0.166 176.762 176.600 -0.007 0.000 0.934 141 E CA -1.145 55.248 56.400 -0.013 0.000 0.802 141 E CB 2.111 31.802 29.700 -0.015 0.000 1.275 141 E HN -0.136 nan 8.360 nan 0.000 0.427 142 K N -0.278 120.119 120.400 -0.006 0.000 3.031 142 K HA 0.372 4.440 4.320 -0.419 0.000 0.165 142 K C 0.124 176.723 176.600 -0.003 0.000 1.137 142 K CA -0.327 55.958 56.287 -0.003 0.000 1.375 142 K CB 0.117 32.615 32.500 -0.003 0.000 1.914 142 K HN 0.329 nan 8.250 nan 0.000 0.490 143 L N 0.000 121.221 121.223 -0.004 0.000 2.949 143 L HA 0.000 4.088 4.340 -0.419 0.000 0.249 143 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 143 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502