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 1we3_1_Q DATA FIRST_RESID 5 DATA SEQUENCE KTVIKPLGDR VVVKRIEEEP KTKGGIVLPD TAKEKPQKGK VIAVGTGRVL DATA SEQUENCE ENGQRVPLEV KEGDIVVFAK YGGTEIEIDG EEYVILSERD LLAVLQ 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.604 176.600 0.007 0.000 0.988 5 K CA 0.000 56.293 56.287 0.011 0.000 0.838 5 K CB 0.000 32.505 32.500 0.008 0.000 1.064 6 T N -1.623 112.935 114.554 0.007 0.000 2.731 6 T HA 0.741 5.091 4.350 -0.000 0.000 0.300 6 T C -1.318 173.374 174.700 -0.014 0.000 1.283 6 T CA -0.722 61.377 62.100 -0.002 0.000 1.005 6 T CB 1.627 70.497 68.868 0.003 0.000 1.420 6 T HN 0.271 nan 8.240 nan 0.000 0.503 7 V N 0.665 120.563 119.914 -0.027 0.000 2.932 7 V HA 0.538 4.658 4.120 -0.000 0.000 0.307 7 V C -1.162 174.894 176.094 -0.063 0.000 1.147 7 V CA -0.968 61.303 62.300 -0.049 0.000 0.951 7 V CB 1.886 33.684 31.823 -0.042 0.000 1.031 7 V HN 0.940 nan 8.190 nan 0.000 0.426 8 I N 3.206 123.716 120.570 -0.100 0.000 2.365 8 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 8 I C 0.391 176.456 176.117 -0.086 0.000 1.004 8 I CA -0.027 61.209 61.300 -0.105 0.000 1.311 8 I CB 0.899 38.794 38.000 -0.174 0.000 1.401 8 I HN 0.453 nan 8.210 nan 0.000 0.491 9 K N 7.226 127.587 120.400 -0.065 0.000 2.540 9 K HA 0.368 4.688 4.320 -0.000 0.000 0.218 9 K C -2.316 174.254 176.600 -0.050 0.000 1.017 9 K CA -1.499 54.756 56.287 -0.053 0.000 1.029 9 K CB 0.766 33.242 32.500 -0.039 0.000 1.348 9 K HN 0.411 nan 8.250 nan 0.000 0.508 10 P HA 0.073 nan 4.420 nan 0.000 0.271 10 P C -0.159 177.117 177.300 -0.040 0.000 1.244 10 P CA -0.166 62.903 63.100 -0.053 0.000 0.793 10 P CB 1.096 32.757 31.700 -0.065 0.000 0.984 11 L N -0.815 120.387 121.223 -0.035 0.000 2.777 11 L HA 0.448 4.788 4.340 -0.000 0.000 0.241 11 L C 2.059 178.914 176.870 -0.026 0.000 1.854 11 L CA -0.469 54.355 54.840 -0.027 0.000 2.070 11 L CB -0.550 41.496 42.059 -0.021 0.000 2.441 11 L HN 0.591 nan 8.230 nan 0.000 0.587 12 G N 1.297 110.085 108.800 -0.020 0.000 2.896 12 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.412 12 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.412 12 G C 0.302 175.190 174.900 -0.021 0.000 0.986 12 G CA 1.397 46.487 45.100 -0.018 0.000 0.812 12 G HN 0.904 nan 8.290 nan 0.000 0.907 13 D N -0.154 120.232 120.400 -0.023 0.000 2.599 13 D HA 0.176 4.816 4.640 -0.000 0.000 0.249 13 D C 0.637 176.915 176.300 -0.036 0.000 1.313 13 D CA -0.386 53.599 54.000 -0.026 0.000 0.815 13 D CB -0.274 40.513 40.800 -0.020 0.000 1.077 13 D HN 0.597 nan 8.370 nan 0.000 0.492 14 R N 0.700 121.176 120.500 -0.040 0.000 2.489 14 R HA 0.417 4.757 4.340 -0.000 0.000 0.287 14 R C 0.578 176.838 176.300 -0.066 0.000 1.053 14 R CA -0.419 55.649 56.100 -0.054 0.000 1.036 14 R CB 1.127 31.397 30.300 -0.050 0.000 0.966 14 R HN 0.091 nan 8.270 nan 0.000 0.432 15 V N -0.437 119.425 119.914 -0.086 0.000 3.193 15 V HA 0.626 4.746 4.120 -0.000 0.000 0.320 15 V C -0.020 176.003 176.094 -0.118 0.000 1.112 15 V CA -0.987 61.256 62.300 -0.096 0.000 1.026 15 V CB 2.042 33.805 31.823 -0.100 0.000 1.128 15 V HN 0.417 nan 8.190 nan 0.000 0.452 16 V N 1.568 121.407 119.914 -0.125 0.000 2.398 16 V HA 0.424 4.544 4.120 -0.000 0.000 0.282 16 V C -0.234 175.787 176.094 -0.122 0.000 1.014 16 V CA -0.223 61.990 62.300 -0.144 0.000 0.838 16 V CB 1.362 33.064 31.823 -0.202 0.000 1.018 16 V HN 0.774 nan 8.190 nan 0.000 0.432 17 V N 4.152 124.005 119.914 -0.102 0.000 2.837 17 V HA 0.614 4.734 4.120 -0.000 0.000 0.310 17 V C 0.119 176.278 176.094 0.108 0.000 1.059 17 V CA -0.882 61.390 62.300 -0.046 0.000 1.004 17 V CB 2.109 33.828 31.823 -0.174 0.000 1.045 17 V HN 0.557 nan 8.190 nan 0.000 0.465 18 K N 3.223 123.717 120.400 0.157 0.000 2.527 18 K HA 0.401 4.720 4.320 -0.000 0.000 0.240 18 K C 0.037 176.714 176.600 0.128 0.000 0.989 18 K CA -0.538 55.875 56.287 0.211 0.000 0.985 18 K CB 0.554 33.218 32.500 0.274 0.000 1.221 18 K HN 0.634 nan 8.250 nan 0.000 0.458 19 R N 1.859 122.437 120.500 0.129 0.000 2.651 19 R HA -0.044 4.296 4.340 -0.000 0.000 0.269 19 R C 0.227 176.577 176.300 0.083 0.000 0.979 19 R CA 0.838 57.023 56.100 0.141 0.000 1.096 19 R CB 0.169 30.542 30.300 0.122 0.000 0.927 19 R HN 0.459 nan 8.270 nan 0.000 0.430 20 I N 2.252 122.865 120.570 0.073 0.000 2.439 20 I HA 0.115 4.285 4.170 -0.000 0.000 0.285 20 I C 0.181 176.311 176.117 0.021 0.000 1.021 20 I CA -0.959 60.366 61.300 0.041 0.000 1.091 20 I CB 1.657 39.682 38.000 0.041 0.000 1.242 20 I HN 0.586 nan 8.210 nan 0.000 0.439 21 E N 5.297 125.505 120.200 0.012 0.000 2.384 21 E HA 0.121 4.471 4.350 -0.000 0.000 0.266 21 E C -0.572 176.028 176.600 0.000 0.000 1.012 21 E CA -0.296 56.106 56.400 0.004 0.000 0.901 21 E CB 0.807 30.507 29.700 0.001 0.000 0.967 21 E HN 0.447 nan 8.360 nan 0.000 0.435 22 E N 2.185 122.381 120.200 -0.005 0.000 2.408 22 E HA 0.062 4.412 4.350 -0.000 0.000 0.259 22 E C -0.250 176.347 176.600 -0.005 0.000 1.110 22 E CA -0.126 56.270 56.400 -0.007 0.000 0.929 22 E CB 0.320 30.012 29.700 -0.012 0.000 0.971 22 E HN 0.426 nan 8.360 nan 0.000 0.438 23 E N 2.883 123.080 120.200 -0.004 0.000 2.459 23 E HA -0.080 4.270 4.350 -0.000 0.000 0.264 23 E C -1.300 175.298 176.600 -0.003 0.000 1.055 23 E CA -0.692 55.706 56.400 -0.003 0.000 0.957 23 E CB 0.116 29.814 29.700 -0.003 0.000 0.952 23 E HN 0.447 nan 8.360 nan 0.000 0.448 24 P HA -0.164 nan 4.420 nan 0.000 0.215 24 P C -0.190 177.108 177.300 -0.003 0.000 1.153 24 P CA 1.584 64.683 63.100 -0.003 0.000 0.853 24 P CB 0.392 32.090 31.700 -0.002 0.000 0.788 25 K N -0.554 119.844 120.400 -0.003 0.000 2.267 25 K HA 0.418 4.738 4.320 -0.000 0.000 0.236 25 K C 0.906 177.504 176.600 -0.004 0.000 1.030 25 K CA -0.543 55.742 56.287 -0.003 0.000 0.930 25 K CB 0.852 33.350 32.500 -0.002 0.000 1.182 25 K HN 0.043 nan 8.250 nan 0.000 0.474 26 T N -2.740 111.812 114.554 -0.004 0.000 2.819 26 T HA 0.176 4.526 4.350 -0.000 0.000 0.271 26 T C 0.931 175.629 174.700 -0.004 0.000 0.986 26 T CA -0.749 61.349 62.100 -0.004 0.000 0.989 26 T CB 0.598 69.463 68.868 -0.005 0.000 1.396 26 T HN 0.657 nan 8.240 nan 0.000 0.597 27 K N -0.533 119.864 120.400 -0.004 0.000 2.515 27 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 27 K C 1.563 178.161 176.600 -0.003 0.000 1.038 27 K CA 0.980 57.266 56.287 -0.003 0.000 0.967 27 K CB -0.392 32.106 32.500 -0.003 0.000 0.780 27 K HN 0.640 nan 8.250 nan 0.000 0.483 28 G N -0.094 108.704 108.800 -0.003 0.000 3.062 28 G HA2 0.299 4.259 3.960 -0.000 0.000 0.228 28 G HA3 0.299 4.259 3.960 -0.000 0.000 0.228 28 G C 0.875 175.774 174.900 -0.002 0.000 1.094 28 G CA 0.065 45.164 45.100 -0.002 0.000 0.782 28 G HN 0.470 nan 8.290 nan 0.000 0.541 29 G N 0.185 108.984 108.800 -0.002 0.000 2.195 29 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.224 29 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.224 29 G C 0.372 175.270 174.900 -0.002 0.000 0.990 29 G CA -0.064 45.035 45.100 -0.002 0.000 0.639 29 G HN 0.423 nan 8.290 nan 0.000 0.514 30 I N 2.207 122.775 120.570 -0.002 0.000 2.581 30 I HA 0.201 4.371 4.170 -0.000 0.000 0.285 30 I C 0.957 177.073 176.117 -0.003 0.000 1.129 30 I CA -0.227 61.072 61.300 -0.002 0.000 1.397 30 I CB 1.071 39.070 38.000 -0.003 0.000 1.399 30 I HN -0.084 nan 8.210 nan 0.000 0.537 31 V N 8.336 128.249 119.914 -0.002 0.000 2.421 31 V HA 0.010 4.130 4.120 -0.000 0.000 0.271 31 V C 0.359 176.451 176.094 -0.003 0.000 1.031 31 V CA -0.154 62.144 62.300 -0.003 0.000 1.032 31 V CB 0.733 32.554 31.823 -0.002 0.000 1.009 31 V HN 0.389 nan 8.190 nan 0.000 0.477 32 L N 9.590 130.811 121.223 -0.003 0.000 2.395 32 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 32 L C -1.729 175.139 176.870 -0.003 0.000 1.133 32 L CA -1.163 53.675 54.840 -0.003 0.000 0.812 32 L CB 1.108 43.164 42.059 -0.004 0.000 1.125 32 L HN 0.462 nan 8.230 nan 0.000 0.452 33 P HA 0.150 nan 4.420 nan 0.000 0.285 33 P C -0.707 176.592 177.300 -0.003 0.000 1.259 33 P CA -0.453 62.645 63.100 -0.002 0.000 0.794 33 P CB 0.776 32.475 31.700 -0.002 0.000 0.940 34 D N 1.161 121.560 120.400 -0.002 0.000 2.420 34 D HA -0.104 4.536 4.640 -0.000 0.000 0.233 34 D C 0.801 177.100 176.300 -0.002 0.000 1.017 34 D CA 0.924 54.923 54.000 -0.002 0.000 0.951 34 D CB -0.928 39.870 40.800 -0.002 0.000 0.877 34 D HN 0.249 nan 8.370 nan 0.000 0.528 35 T N -0.783 113.770 114.554 -0.001 0.000 3.023 35 T HA 0.265 4.615 4.350 -0.000 0.000 0.249 35 T C 1.977 176.676 174.700 -0.001 0.000 1.050 35 T CA 0.549 62.648 62.100 -0.001 0.000 1.088 35 T CB 0.223 69.090 68.868 -0.001 0.000 0.946 35 T HN 0.340 nan 8.240 nan 0.000 0.480 36 A N 2.236 125.054 122.820 -0.002 0.000 1.930 36 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 36 A C 1.226 178.808 177.584 -0.004 0.000 1.176 36 A CA 0.510 52.545 52.037 -0.003 0.000 0.632 36 A CB -0.333 18.665 19.000 -0.003 0.000 0.819 36 A HN 0.579 nan 8.150 nan 0.000 0.445 37 K N 2.069 122.466 120.400 -0.004 0.000 2.316 37 K HA 0.282 4.602 4.320 -0.000 0.000 0.289 37 K C -0.371 176.226 176.600 -0.006 0.000 1.070 37 K CA -0.381 55.902 56.287 -0.007 0.000 0.928 37 K CB 0.668 33.164 32.500 -0.007 0.000 1.039 37 K HN 0.606 nan 8.250 nan 0.000 0.480 38 E N 3.378 123.573 120.200 -0.008 0.000 2.359 38 E HA 0.175 4.525 4.350 -0.000 0.000 0.255 38 E C -0.732 175.861 176.600 -0.010 0.000 1.191 38 E CA -1.079 55.318 56.400 -0.006 0.000 0.952 38 E CB 0.685 30.382 29.700 -0.004 0.000 1.152 38 E HN 0.385 nan 8.360 nan 0.000 0.496 39 K N 1.836 122.233 120.400 -0.005 0.000 2.451 39 K HA 0.103 4.423 4.320 -0.000 0.000 0.280 39 K C -1.949 174.626 176.600 -0.042 0.000 1.020 39 K CA -1.127 55.157 56.287 -0.006 0.000 1.008 39 K CB -0.047 32.464 32.500 0.018 0.000 0.917 39 K HN 0.410 nan 8.250 nan 0.000 0.478 40 P HA -0.076 nan 4.420 nan 0.000 0.268 40 P C -0.641 176.527 177.300 -0.221 0.000 1.208 40 P CA 0.221 63.271 63.100 -0.084 0.000 0.777 40 P CB 0.591 32.275 31.700 -0.027 0.000 0.875 41 Q N 0.298 119.893 119.800 -0.343 0.000 2.188 41 Q HA 0.160 4.500 4.340 -0.000 0.000 0.212 41 Q C 0.266 175.871 176.000 -0.659 0.000 0.846 41 Q CA 0.051 55.383 55.803 -0.786 0.000 0.989 41 Q CB 0.416 28.832 28.738 -0.537 0.000 1.114 41 Q HN 0.436 nan 8.270 nan 0.000 0.488 42 K N -0.045 120.244 120.400 -0.186 0.000 2.352 42 K HA 0.832 5.152 4.320 -0.000 0.000 0.240 42 K C -0.215 176.536 176.600 0.251 0.000 1.017 42 K CA -0.836 55.495 56.287 0.075 0.000 0.851 42 K CB 2.069 34.583 32.500 0.023 0.000 1.261 42 K HN 0.074 nan 8.250 nan 0.000 0.451 43 G N 0.790 109.719 108.800 0.214 0.000 2.358 43 G HA2 0.120 4.080 3.960 -0.000 0.000 0.301 43 G HA3 0.120 4.080 3.960 -0.000 0.000 0.301 43 G C -1.808 173.157 174.900 0.109 0.000 1.539 43 G CA -0.939 44.262 45.100 0.168 0.000 0.893 43 G HN 0.321 nan 8.290 nan 0.000 0.636 44 K N -0.007 120.440 120.400 0.079 0.000 2.110 44 K HA 0.614 4.934 4.320 -0.000 0.000 0.263 44 K C 0.123 176.739 176.600 0.027 0.000 0.975 44 K CA -0.716 55.600 56.287 0.049 0.000 0.895 44 K CB 2.325 34.851 32.500 0.044 0.000 1.060 44 K HN 0.295 nan 8.250 nan 0.000 0.448 45 V N 4.283 124.198 119.914 0.002 0.000 2.583 45 V HA 0.039 4.159 4.120 -0.000 0.000 0.287 45 V C 0.961 177.034 176.094 -0.035 0.000 1.051 45 V CA -0.068 62.214 62.300 -0.030 0.000 1.010 45 V CB 0.881 32.682 31.823 -0.036 0.000 0.988 45 V HN 0.701 nan 8.190 nan 0.000 0.478 46 I N 2.639 123.166 120.570 -0.072 0.000 4.288 46 I HA 0.434 4.604 4.170 -0.000 0.000 0.331 46 I C 0.774 176.824 176.117 -0.111 0.000 1.322 46 I CA 0.441 61.686 61.300 -0.092 0.000 1.149 46 I CB 0.221 38.130 38.000 -0.151 0.000 1.112 46 I HN 0.690 nan 8.210 nan 0.000 0.403 47 A N 1.575 124.329 122.820 -0.110 0.000 2.538 47 A HA 0.556 4.875 4.320 -0.000 0.000 0.293 47 A C -0.446 177.089 177.584 -0.083 0.000 1.065 47 A CA -0.472 51.505 52.037 -0.099 0.000 0.936 47 A CB 0.206 19.129 19.000 -0.128 0.000 1.481 47 A HN -0.093 nan 8.150 nan 0.000 0.394 48 V N 0.934 120.811 119.914 -0.062 0.000 2.953 48 V HA 0.857 4.977 4.120 -0.000 0.000 0.304 48 V C 1.041 177.106 176.094 -0.049 0.000 1.073 48 V CA 0.147 62.416 62.300 -0.053 0.000 1.064 48 V CB 1.103 32.902 31.823 -0.040 0.000 1.047 48 V HN 1.185 nan 8.190 nan 0.000 0.478 49 G N 0.850 109.623 108.800 -0.044 0.000 2.705 49 G HA2 0.458 4.418 3.960 -0.000 0.000 0.299 49 G HA3 0.458 4.418 3.960 -0.000 0.000 0.299 49 G C 0.670 175.553 174.900 -0.030 0.000 1.315 49 G CA 0.222 45.299 45.100 -0.039 0.000 1.045 49 G HN 0.724 nan 8.290 nan 0.000 0.517 50 T N -0.182 114.356 114.554 -0.026 0.000 2.531 50 T HA 0.158 4.508 4.350 -0.000 0.000 0.261 50 T C 1.119 175.808 174.700 -0.018 0.000 1.141 50 T CA 2.428 64.516 62.100 -0.020 0.000 1.176 50 T CB -0.799 68.058 68.868 -0.018 0.000 0.863 50 T HN 1.975 nan 8.240 nan 0.000 0.424 51 G N 0.520 109.309 108.800 -0.018 0.000 2.326 51 G HA2 0.245 4.205 3.960 -0.000 0.000 0.478 51 G HA3 0.245 4.205 3.960 -0.000 0.000 0.478 51 G C -0.968 173.924 174.900 -0.013 0.000 1.551 51 G CA -0.689 44.402 45.100 -0.015 0.000 0.946 51 G HN 0.667 nan 8.290 nan 0.000 0.671 52 R N 0.233 120.726 120.500 -0.011 0.000 2.401 52 R HA 0.497 4.836 4.340 -0.000 0.000 0.299 52 R C -0.187 176.108 176.300 -0.007 0.000 1.064 52 R CA -0.638 55.457 56.100 -0.009 0.000 1.000 52 R CB 1.134 31.430 30.300 -0.007 0.000 0.973 52 R HN 0.339 nan 8.270 nan 0.000 0.438 53 V N 6.589 126.499 119.914 -0.006 0.000 2.370 53 V HA 0.033 4.153 4.120 -0.000 0.000 0.257 53 V C 1.332 177.423 176.094 -0.003 0.000 1.064 53 V CA -0.106 62.191 62.300 -0.005 0.000 0.975 53 V CB -0.194 31.625 31.823 -0.005 0.000 1.067 53 V HN 0.687 nan 8.190 nan 0.000 0.485 54 L N 3.043 124.265 121.223 -0.003 0.000 2.247 54 L HA 0.090 4.430 4.340 -0.000 0.000 0.174 54 L C 1.932 178.801 176.870 -0.001 0.000 0.990 54 L CA 0.199 55.038 54.840 -0.002 0.000 0.956 54 L CB 0.073 42.131 42.059 -0.001 0.000 1.315 54 L HN 0.541 nan 8.230 nan 0.000 0.522 55 E N 0.381 120.581 120.200 -0.001 0.000 2.230 55 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 55 E C 0.539 177.138 176.600 -0.001 0.000 0.987 55 E CA 0.607 57.007 56.400 -0.000 0.000 0.841 55 E CB -0.197 29.503 29.700 0.000 0.000 0.783 55 E HN 0.557 nan 8.360 nan 0.000 0.481 56 N N -0.292 118.407 118.700 -0.001 0.000 2.546 56 N HA 0.172 4.912 4.740 -0.000 0.000 0.286 56 N C 0.891 176.400 175.510 -0.002 0.000 1.259 56 N CA 0.258 53.307 53.050 -0.001 0.000 0.939 56 N CB 0.406 38.892 38.487 -0.001 0.000 1.243 56 N HN 0.053 nan 8.380 nan 0.000 0.511 57 G N -0.003 108.795 108.800 -0.002 0.000 2.200 57 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.268 57 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.268 57 G C -0.168 174.730 174.900 -0.003 0.000 0.986 57 G CA 0.232 45.331 45.100 -0.003 0.000 0.677 57 G HN 0.506 nan 8.290 nan 0.000 0.532 58 Q N 0.186 119.984 119.800 -0.003 0.000 2.281 58 Q HA 0.224 4.563 4.340 -0.000 0.000 0.267 58 Q C 0.550 176.548 176.000 -0.004 0.000 1.053 58 Q CA 0.082 55.883 55.803 -0.003 0.000 0.905 58 Q CB 0.552 29.288 28.738 -0.003 0.000 1.195 58 Q HN 0.446 nan 8.270 nan 0.000 0.398 59 R N 2.001 122.498 120.500 -0.005 0.000 2.408 59 R HA 0.206 4.546 4.340 -0.000 0.000 0.308 59 R C -0.368 175.928 176.300 -0.007 0.000 1.210 59 R CA -0.311 55.785 56.100 -0.006 0.000 1.115 59 R CB 0.306 30.601 30.300 -0.008 0.000 1.127 59 R HN 0.309 nan 8.270 nan 0.000 0.523 60 V N 5.699 125.610 119.914 -0.006 0.000 2.450 60 V HA 0.050 4.170 4.120 -0.000 0.000 0.281 60 V C -1.751 174.338 176.094 -0.008 0.000 1.019 60 V CA -1.304 60.993 62.300 -0.006 0.000 1.062 60 V CB 0.240 32.060 31.823 -0.005 0.000 0.979 60 V HN 0.491 nan 8.190 nan 0.000 0.477 61 P HA 0.184 nan 4.420 nan 0.000 0.269 61 P C -0.568 176.725 177.300 -0.011 0.000 1.215 61 P CA -0.415 62.679 63.100 -0.010 0.000 0.780 61 P CB 0.438 32.132 31.700 -0.009 0.000 0.898 62 L N 2.136 123.351 121.223 -0.014 0.000 2.360 62 L HA 0.091 4.431 4.340 -0.000 0.000 0.276 62 L C 1.545 178.408 176.870 -0.012 0.000 1.121 62 L CA 0.548 55.379 54.840 -0.015 0.000 0.845 62 L CB -0.385 41.661 42.059 -0.021 0.000 1.143 62 L HN 0.427 nan 8.230 nan 0.000 0.452 63 E N 1.663 121.858 120.200 -0.008 0.000 2.501 63 E HA -0.085 4.265 4.350 -0.000 0.000 0.203 63 E C -0.213 176.384 176.600 -0.005 0.000 1.072 63 E CA 0.364 56.761 56.400 -0.005 0.000 0.885 63 E CB -0.109 29.590 29.700 -0.002 0.000 0.813 63 E HN 0.381 nan 8.360 nan 0.000 0.556 64 V N 1.801 121.709 119.914 -0.010 0.000 2.435 64 V HA 0.150 4.270 4.120 -0.000 0.000 0.290 64 V C 0.158 176.244 176.094 -0.013 0.000 1.030 64 V CA -0.789 61.505 62.300 -0.010 0.000 0.881 64 V CB 1.784 33.599 31.823 -0.014 0.000 0.983 64 V HN 0.000 nan 8.190 nan 0.000 0.445 65 K N 2.303 122.697 120.400 -0.010 0.000 2.154 65 K HA 0.303 4.623 4.320 -0.000 0.000 0.264 65 K C 0.236 176.827 176.600 -0.015 0.000 1.008 65 K CA -0.529 55.751 56.287 -0.011 0.000 0.937 65 K CB 1.204 33.700 32.500 -0.007 0.000 1.002 65 K HN 0.698 nan 8.250 nan 0.000 0.469 66 E N 1.015 121.204 120.200 -0.018 0.000 1.896 66 E HA 0.017 4.367 4.350 -0.000 0.000 0.276 66 E C 0.045 176.635 176.600 -0.017 0.000 1.171 66 E CA -0.007 56.379 56.400 -0.024 0.000 1.118 66 E CB -0.726 28.958 29.700 -0.027 0.000 1.077 66 E HN 0.845 nan 8.360 nan 0.000 0.452 67 G N 3.434 112.227 108.800 -0.012 0.000 2.789 67 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.218 67 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.218 67 G C -0.347 174.556 174.900 0.006 0.000 0.980 67 G CA -0.563 44.536 45.100 -0.002 0.000 0.848 67 G HN 0.451 nan 8.290 nan 0.000 0.591 68 D N 0.251 120.654 120.400 0.005 0.000 2.387 68 D HA 0.464 5.104 4.640 -0.000 0.000 0.251 68 D C 0.659 176.973 176.300 0.024 0.000 1.141 68 D CA -0.070 53.937 54.000 0.012 0.000 0.987 68 D CB 1.385 42.191 40.800 0.010 0.000 1.116 68 D HN 0.182 nan 8.370 nan 0.000 0.491 69 I N 1.273 121.861 120.570 0.029 0.000 2.301 69 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 69 I C -0.154 175.996 176.117 0.055 0.000 1.046 69 I CA -0.521 60.805 61.300 0.044 0.000 1.282 69 I CB 0.881 38.902 38.000 0.035 0.000 1.409 69 I HN -0.147 nan 8.210 nan 0.000 0.484 70 V N 6.979 126.945 119.914 0.087 0.000 2.667 70 V HA 0.438 4.558 4.120 -0.000 0.000 0.308 70 V C 0.030 176.240 176.094 0.194 0.000 1.048 70 V CA -0.823 61.547 62.300 0.116 0.000 0.928 70 V CB 2.338 34.220 31.823 0.098 0.000 1.004 70 V HN 0.352 nan 8.190 nan 0.000 0.444 71 V N 4.771 124.778 119.914 0.155 0.000 2.384 71 V HA 0.628 4.748 4.120 -0.000 0.000 0.287 71 V C -0.538 175.654 176.094 0.163 0.000 1.020 71 V CA -0.310 62.048 62.300 0.096 0.000 0.850 71 V CB 0.946 32.777 31.823 0.014 0.000 0.987 71 V HN 0.802 nan 8.190 nan 0.000 0.436 72 F N 2.379 122.295 119.950 -0.058 0.000 2.629 72 F HA 0.892 5.419 4.527 -0.000 0.000 0.316 72 F C 0.224 175.934 175.800 -0.150 0.000 1.081 72 F CA -1.504 56.438 58.000 -0.098 0.000 0.954 72 F CB 1.713 40.655 39.000 -0.098 0.000 1.337 72 F HN 0.450 nan 8.300 nan 0.000 0.474 73 A N 2.608 125.333 122.820 -0.158 0.000 2.899 73 A HA 0.168 4.488 4.320 -0.000 0.000 0.287 73 A C 1.471 178.741 177.584 -0.524 0.000 1.715 73 A CA -0.019 51.747 52.037 -0.451 0.000 1.393 73 A CB -1.018 17.535 19.000 -0.746 0.000 1.070 73 A HN 0.931 nan 8.150 nan 0.000 0.587 74 K N 1.008 121.131 120.400 -0.462 0.000 2.317 74 K HA -0.364 3.956 4.320 -0.000 0.000 0.206 74 K C 1.305 177.917 176.600 0.020 0.000 1.039 74 K CA 2.563 58.690 56.287 -0.265 0.000 0.935 74 K CB -1.128 31.225 32.500 -0.245 0.000 0.733 74 K HN 0.855 nan 8.250 nan 0.000 0.487 75 Y N 0.750 121.089 120.300 0.066 0.000 2.314 75 Y HA 0.224 4.774 4.550 -0.000 0.000 0.293 75 Y C 1.289 177.243 175.900 0.091 0.000 1.129 75 Y CA 0.077 58.217 58.100 0.068 0.000 1.201 75 Y CB -0.892 37.590 38.460 0.036 0.000 0.999 75 Y HN 0.072 nan 8.280 nan 0.000 0.541 76 G N -0.592 108.228 108.800 0.033 0.000 2.511 76 G HA2 0.476 4.436 3.960 -0.000 0.000 0.316 76 G HA3 0.476 4.436 3.960 -0.000 0.000 0.316 76 G C -0.162 174.781 174.900 0.072 0.000 1.210 76 G CA -0.447 44.736 45.100 0.137 0.000 0.969 76 G HN 1.034 nan 8.290 nan 0.000 0.492 77 G N -0.722 108.111 108.800 0.054 0.000 3.399 77 G HA2 0.133 4.093 3.960 -0.000 0.000 0.685 77 G HA3 0.133 4.093 3.960 -0.000 0.000 0.685 77 G C 0.065 174.975 174.900 0.017 0.000 0.952 77 G CA -0.195 44.909 45.100 0.006 0.000 0.793 77 G HN 0.971 nan 8.290 nan 0.000 0.492 78 T N 2.410 116.972 114.554 0.013 0.000 2.856 78 T HA 0.365 4.715 4.350 -0.000 0.000 0.329 78 T C 0.641 175.352 174.700 0.019 0.000 1.094 78 T CA 0.766 62.878 62.100 0.020 0.000 1.112 78 T CB 0.682 69.559 68.868 0.014 0.000 1.009 78 T HN 0.619 nan 8.240 nan 0.000 0.550 79 E N 0.653 120.872 120.200 0.032 0.000 2.288 79 E HA 0.706 5.056 4.350 -0.000 0.000 0.268 79 E C -0.814 175.813 176.600 0.044 0.000 0.885 79 E CA -0.656 55.768 56.400 0.041 0.000 0.767 79 E CB 2.128 31.854 29.700 0.044 0.000 1.220 79 E HN 0.410 nan 8.360 nan 0.000 0.427 80 I N 0.650 121.259 120.570 0.064 0.000 2.984 80 I HA 0.228 4.398 4.170 -0.000 0.000 0.303 80 I C -0.913 175.258 176.117 0.090 0.000 1.381 80 I CA -0.683 60.657 61.300 0.066 0.000 0.988 80 I CB 2.524 40.563 38.000 0.065 0.000 1.307 80 I HN 0.459 nan 8.210 nan 0.000 0.460 81 E N 3.916 124.153 120.200 0.062 0.000 2.221 81 E HA 0.797 5.147 4.350 -0.000 0.000 0.268 81 E C -1.643 175.012 176.600 0.092 0.000 0.933 81 E CA -0.610 55.818 56.400 0.047 0.000 0.809 81 E CB 2.095 31.793 29.700 -0.003 0.000 1.190 81 E HN 0.501 nan 8.360 nan 0.000 0.406 82 I N 2.586 123.229 120.570 0.122 0.000 2.627 82 I HA 0.126 4.296 4.170 -0.000 0.000 0.288 82 I C -1.308 174.869 176.117 0.101 0.000 1.202 82 I CA -0.670 60.704 61.300 0.123 0.000 1.050 82 I CB 1.901 40.001 38.000 0.168 0.000 1.264 82 I HN 0.671 nan 8.210 nan 0.000 0.429 83 D N 4.548 124.982 120.400 0.057 0.000 2.697 83 D HA -0.137 4.503 4.640 -0.000 0.000 0.238 83 D C 0.763 177.081 176.300 0.030 0.000 1.152 83 D CA 1.919 55.943 54.000 0.041 0.000 0.666 83 D CB -0.803 40.026 40.800 0.048 0.000 1.037 83 D HN 1.200 nan 8.370 nan 0.000 0.423 84 G N -0.077 108.730 108.800 0.012 0.000 2.385 84 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.294 84 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.294 84 G C -0.280 174.595 174.900 -0.041 0.000 1.070 84 G CA 0.378 45.471 45.100 -0.012 0.000 1.172 84 G HN 0.529 nan 8.290 nan 0.000 0.516 85 E N -0.474 119.676 120.200 -0.084 0.000 3.337 85 E HA 0.364 4.714 4.350 -0.000 0.000 0.344 85 E C -0.460 175.899 176.600 -0.402 0.000 1.073 85 E CA -0.133 56.121 56.400 -0.243 0.000 0.873 85 E CB 0.422 29.993 29.700 -0.215 0.000 1.231 85 E HN 0.724 nan 8.360 nan 0.000 0.474 86 E N 3.022 122.927 120.200 -0.492 0.000 2.191 86 E HA 0.719 5.069 4.350 -0.000 0.000 0.274 86 E C -0.739 175.527 176.600 -0.557 0.000 0.948 86 E CA -0.638 55.534 56.400 -0.379 0.000 0.802 86 E CB 1.672 31.280 29.700 -0.153 0.000 1.137 86 E HN 0.358 nan 8.360 nan 0.000 0.397 87 Y N 0.336 120.632 120.300 -0.007 0.000 2.805 87 Y HA 0.569 5.119 4.550 -0.000 0.000 0.323 87 Y C -0.671 175.209 175.900 -0.033 0.000 1.279 87 Y CA -1.331 56.758 58.100 -0.019 0.000 1.103 87 Y CB 1.465 39.907 38.460 -0.030 0.000 1.324 87 Y HN 0.315 nan 8.280 nan 0.000 0.498 88 V N 2.084 122.071 119.914 0.121 0.000 2.483 88 V HA 0.380 4.499 4.120 -0.000 0.000 0.297 88 V C -0.513 175.532 176.094 -0.082 0.000 1.027 88 V CA -0.807 61.488 62.300 -0.008 0.000 0.855 88 V CB 1.627 33.398 31.823 -0.086 0.000 0.995 88 V HN 0.562 nan 8.190 nan 0.000 0.424 89 I N 6.150 126.683 120.570 -0.061 0.000 2.260 89 I HA 0.269 4.439 4.170 -0.000 0.000 0.297 89 I C -0.244 175.811 176.117 -0.105 0.000 1.143 89 I CA 0.189 61.440 61.300 -0.081 0.000 1.271 89 I CB 0.114 38.087 38.000 -0.046 0.000 1.461 89 I HN 0.428 nan 8.210 nan 0.000 0.530 90 L N 4.206 125.329 121.223 -0.167 0.000 2.375 90 L HA 0.470 4.810 4.340 -0.000 0.000 0.268 90 L C 0.628 177.430 176.870 -0.114 0.000 1.058 90 L CA -0.389 54.346 54.840 -0.174 0.000 0.803 90 L CB 1.321 43.186 42.059 -0.324 0.000 1.212 90 L HN 0.394 nan 8.230 nan 0.000 0.451 91 S N -0.474 115.179 115.700 -0.078 0.000 2.694 91 S HA 0.103 4.573 4.470 -0.000 0.000 0.278 91 S C 0.939 175.511 174.600 -0.046 0.000 1.152 91 S CA -0.621 57.549 58.200 -0.049 0.000 1.010 91 S CB 1.479 64.664 63.200 -0.024 0.000 1.104 91 S HN 0.723 nan 8.310 nan 0.000 0.547 92 E N 0.437 120.620 120.200 -0.029 0.000 2.072 92 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 92 E C 1.976 178.572 176.600 -0.008 0.000 0.982 92 E CA 0.764 57.152 56.400 -0.020 0.000 0.803 92 E CB 0.001 29.693 29.700 -0.013 0.000 0.755 92 E HN 0.412 nan 8.360 nan 0.000 0.453 93 R N 0.762 121.260 120.500 -0.002 0.000 2.112 93 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 93 R C 1.935 178.242 176.300 0.011 0.000 1.137 93 R CA 1.797 57.904 56.100 0.010 0.000 0.944 93 R CB -0.487 29.824 30.300 0.019 0.000 0.857 93 R HN 0.284 nan 8.270 nan 0.000 0.435 94 D N 0.860 121.260 120.400 -0.000 0.000 2.265 94 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 94 D C 0.583 176.909 176.300 0.043 0.000 0.977 94 D CA 0.860 54.860 54.000 0.000 0.000 0.871 94 D CB -0.138 40.645 40.800 -0.029 0.000 0.925 94 D HN 0.199 nan 8.370 nan 0.000 0.485 95 L N 1.228 122.464 121.223 0.022 0.000 2.361 95 L HA 0.150 4.489 4.340 -0.000 0.000 0.278 95 L C 1.494 178.393 176.870 0.048 0.000 1.113 95 L CA -0.297 54.571 54.840 0.047 0.000 0.849 95 L CB 1.169 43.233 42.059 0.009 0.000 1.155 95 L HN -0.170 nan 8.230 nan 0.000 0.452 96 L N 3.402 124.665 121.223 0.066 0.000 2.425 96 L HA 0.448 4.788 4.340 -0.000 0.000 0.215 96 L C 0.759 177.647 176.870 0.031 0.000 1.065 96 L CA 0.283 55.146 54.840 0.039 0.000 0.842 96 L CB 0.141 42.216 42.059 0.027 0.000 1.033 96 L HN 0.796 nan 8.230 nan 0.000 0.474 97 A N -0.974 121.869 122.820 0.039 0.000 2.410 97 A HA 0.654 4.974 4.320 -0.000 0.000 0.300 97 A C -1.772 175.833 177.584 0.035 0.000 1.077 97 A CA -0.451 51.603 52.037 0.029 0.000 0.610 97 A CB 1.010 20.021 19.000 0.019 0.000 1.371 97 A HN -0.261 nan 8.150 nan 0.000 0.510 98 V N 0.120 120.049 119.914 0.025 0.000 2.760 98 V HA 0.537 4.656 4.120 -0.000 0.000 0.309 98 V C -1.231 174.875 176.094 0.020 0.000 1.077 98 V CA -0.473 61.842 62.300 0.026 0.000 0.910 98 V CB 1.586 33.421 31.823 0.019 0.000 1.008 98 V HN 0.713 nan 8.190 nan 0.000 0.424 99 L N 3.808 125.044 121.223 0.022 0.000 2.265 99 L HA 0.568 4.908 4.340 -0.000 0.000 0.288 99 L C 0.104 176.982 176.870 0.013 0.000 1.058 99 L CA 0.504 55.353 54.840 0.016 0.000 0.809 99 L CB 1.191 43.260 42.059 0.016 0.000 1.179 99 L HN 0.746 nan 8.230 nan 0.000 0.429 100 Q N 0.000 119.806 119.800 0.010 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 100 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481