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 2qke_1_E DATA FIRST_RESID 5 DATA SEQUENCE RKTYVLKLYV AGNTPNSVRA LKTLNNILEK EFKGVYALKV IDVLKNPQLA DATA SEQUENCE EEDKILATPT LAKVLPPPVR RIIGDLSNRE KVLIGLDLLY EEIGDQAEDD DATA SEQUENCE LGLE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.207 176.300 -0.156 0.000 0.893 5 R CA 0.000 56.045 56.100 -0.092 0.000 0.921 5 R CB 0.000 30.262 30.300 -0.063 0.000 0.687 6 K N -0.722 119.554 120.400 -0.208 0.000 1.929 6 K HA 0.177 4.497 4.320 0.000 0.000 0.545 6 K C 0.467 176.891 176.600 -0.293 0.000 1.695 6 K CA 1.349 57.432 56.287 -0.339 0.000 1.020 6 K CB -1.768 30.351 32.500 -0.636 0.000 1.614 6 K HN 2.336 nan 8.250 nan 0.000 0.730 7 T N -1.527 112.798 114.554 -0.382 0.000 3.247 7 T HA 0.402 4.752 4.350 0.000 0.000 0.395 7 T C -1.592 173.024 174.700 -0.140 0.000 1.772 7 T CA -0.521 61.457 62.100 -0.202 0.000 1.117 7 T CB 0.408 69.237 68.868 -0.066 0.000 1.626 7 T HN 0.893 nan 8.240 nan 0.000 0.481 8 Y N 2.324 122.610 120.300 -0.023 0.000 2.730 8 Y HA 0.269 4.819 4.550 0.000 0.000 0.357 8 Y C 0.833 176.750 175.900 0.030 0.000 1.167 8 Y CA -0.388 57.707 58.100 -0.007 0.000 1.579 8 Y CB -0.337 37.907 38.460 -0.361 0.000 1.262 8 Y HN 0.330 nan 8.280 nan 0.000 0.510 9 V N 6.050 126.079 119.914 0.192 0.000 2.421 9 V HA -0.056 4.065 4.120 0.000 0.000 0.271 9 V C 0.186 176.373 176.094 0.154 0.000 1.031 9 V CA -0.474 61.906 62.300 0.133 0.000 1.032 9 V CB 0.455 32.324 31.823 0.076 0.000 1.009 9 V HN 0.443 nan 8.190 nan 0.000 0.477 10 L N 7.269 128.577 121.223 0.141 0.000 2.352 10 L HA 0.352 4.692 4.340 0.000 0.000 0.272 10 L C 0.526 177.417 176.870 0.035 0.000 1.109 10 L CA 0.135 55.039 54.840 0.108 0.000 0.952 10 L CB -0.129 41.996 42.059 0.110 0.000 1.314 10 L HN 0.523 nan 8.230 nan 0.000 0.427 11 K N 4.255 124.670 120.400 0.024 0.000 2.379 11 K HA 0.295 4.615 4.320 0.000 0.000 0.284 11 K C -0.901 175.608 176.600 -0.151 0.000 1.044 11 K CA -0.482 55.752 56.287 -0.088 0.000 0.974 11 K CB 1.001 33.472 32.500 -0.048 0.000 0.962 11 K HN 0.274 nan 8.250 nan 0.000 0.474 12 L N 3.990 125.052 121.223 -0.268 0.000 2.313 12 L HA 0.293 4.633 4.340 0.000 0.000 0.283 12 L C -1.130 175.504 176.870 -0.392 0.000 1.013 12 L CA -0.511 54.205 54.840 -0.206 0.000 0.816 12 L CB 0.752 42.749 42.059 -0.103 0.000 1.236 12 L HN 0.445 nan 8.230 nan 0.000 0.419 13 Y N 3.995 124.300 120.300 0.008 0.000 2.434 13 Y HA 0.538 5.089 4.550 0.000 0.000 0.341 13 Y C 0.256 176.158 175.900 0.004 0.000 0.965 13 Y CA -0.815 57.289 58.100 0.007 0.000 1.205 13 Y CB 1.317 39.781 38.460 0.007 0.000 1.121 13 Y HN 0.374 nan 8.280 nan 0.000 0.507 14 V N 0.098 120.056 119.914 0.074 0.000 2.769 14 V HA 0.950 5.071 4.120 0.000 0.000 0.312 14 V C -0.159 175.969 176.094 0.056 0.000 1.058 14 V CA -1.358 60.973 62.300 0.051 0.000 0.952 14 V CB 1.724 33.554 31.823 0.012 0.000 1.019 14 V HN 0.724 nan 8.190 nan 0.000 0.445 15 A N 3.028 125.873 122.820 0.043 0.000 2.341 15 A HA 0.821 5.141 4.320 0.000 0.000 0.326 15 A C 0.944 178.542 177.584 0.023 0.000 1.402 15 A CA 0.264 52.322 52.037 0.035 0.000 0.957 15 A CB -0.549 18.469 19.000 0.030 0.000 1.151 15 A HN 2.752 nan 8.150 nan 0.000 0.533 16 G N 2.228 111.040 108.800 0.021 0.000 2.907 16 G HA2 -0.168 3.792 3.960 0.000 0.000 0.242 16 G HA3 -0.168 3.792 3.960 0.000 0.000 0.242 16 G C -0.411 174.495 174.900 0.009 0.000 1.448 16 G CA -0.058 45.050 45.100 0.013 0.000 0.911 16 G HN 1.735 nan 8.290 nan 0.000 0.553 17 N N -0.425 118.279 118.700 0.006 0.000 2.296 17 N HA 0.667 5.407 4.740 0.000 0.000 0.294 17 N C -0.006 175.506 175.510 0.003 0.000 1.033 17 N CA 0.090 53.142 53.050 0.003 0.000 0.839 17 N CB 1.959 40.447 38.487 0.001 0.000 1.395 17 N HN 1.217 nan 8.380 nan 0.000 0.479 18 T N -2.484 112.071 114.554 0.002 0.000 2.870 18 T HA 0.541 4.892 4.350 0.000 0.000 0.277 18 T C -1.703 172.997 174.700 0.001 0.000 1.000 18 T CA -1.509 60.592 62.100 0.002 0.000 0.982 18 T CB 1.972 70.842 68.868 0.002 0.000 1.249 18 T HN 0.247 nan 8.240 nan 0.000 0.589 19 P HA -0.019 nan 4.420 nan 0.000 0.215 19 P C 0.834 178.135 177.300 0.000 0.000 1.157 19 P CA 1.012 64.113 63.100 0.001 0.000 0.859 19 P CB -0.019 31.682 31.700 0.001 0.000 0.786 20 N N -0.159 118.542 118.700 0.000 0.000 2.449 20 N HA -0.031 4.710 4.740 0.000 0.000 0.191 20 N C 1.724 177.234 175.510 -0.001 0.000 1.161 20 N CA 0.307 53.357 53.050 -0.000 0.000 0.863 20 N CB -0.034 38.453 38.487 -0.000 0.000 0.980 20 N HN 0.228 nan 8.380 nan 0.000 0.458 21 S N 0.689 116.388 115.700 -0.000 0.000 2.310 21 S HA -0.041 4.430 4.470 0.000 0.000 0.201 21 S C 1.909 176.508 174.600 -0.002 0.000 1.032 21 S CA 0.699 58.899 58.200 -0.001 0.000 0.993 21 S CB -0.494 62.705 63.200 -0.000 0.000 0.970 21 S HN -0.034 nan 8.310 nan 0.000 0.446 22 V N 3.511 123.424 119.914 -0.002 0.000 2.909 22 V HA -0.189 3.931 4.120 0.000 0.000 0.265 22 V C 2.579 178.673 176.094 -0.002 0.000 1.128 22 V CA 2.070 64.369 62.300 -0.003 0.000 1.149 22 V CB -1.389 30.433 31.823 -0.002 0.000 0.725 22 V HN 0.464 nan 8.190 nan 0.000 0.511 23 R N 0.850 121.350 120.500 -0.001 0.000 2.132 23 R HA -0.253 4.087 4.340 0.000 0.000 0.233 23 R C 2.279 178.579 176.300 -0.000 0.000 1.125 23 R CA 2.265 58.365 56.100 -0.000 0.000 0.914 23 R CB -0.542 29.758 30.300 -0.000 0.000 0.845 23 R HN 0.478 nan 8.270 nan 0.000 0.431 24 A N 0.584 123.403 122.820 -0.002 0.000 2.066 24 A HA 0.000 4.320 4.320 0.000 0.000 0.218 24 A C 2.110 179.692 177.584 -0.004 0.000 1.157 24 A CA 0.777 52.812 52.037 -0.003 0.000 0.670 24 A CB -0.260 18.736 19.000 -0.007 0.000 0.804 24 A HN 0.397 nan 8.150 nan 0.000 0.453 25 L N -1.129 120.091 121.223 -0.005 0.000 2.552 25 L HA -0.024 4.317 4.340 0.000 0.000 0.227 25 L C 1.864 178.733 176.870 -0.001 0.000 1.146 25 L CA 0.582 55.418 54.840 -0.007 0.000 0.858 25 L CB -0.181 41.871 42.059 -0.011 0.000 0.969 25 L HN 0.218 nan 8.230 nan 0.000 0.451 26 K N -0.940 119.461 120.400 0.002 0.000 2.335 26 K HA 0.132 4.452 4.320 0.000 0.000 0.195 26 K C 1.845 178.451 176.600 0.010 0.000 1.058 26 K CA 0.591 56.881 56.287 0.006 0.000 0.988 26 K CB 0.323 32.826 32.500 0.004 0.000 0.880 26 K HN 0.100 nan 8.250 nan 0.000 0.513 27 T N 1.650 116.209 114.554 0.009 0.000 3.035 27 T HA 0.006 4.356 4.350 0.000 0.000 0.259 27 T C 1.676 176.387 174.700 0.019 0.000 1.078 27 T CA 0.345 62.453 62.100 0.013 0.000 1.132 27 T CB 0.105 68.978 68.868 0.009 0.000 0.900 27 T HN -0.040 nan 8.240 nan 0.000 0.480 28 L N 1.775 123.004 121.223 0.011 0.000 2.162 28 L HA 0.293 4.633 4.340 0.000 0.000 0.205 28 L C 1.995 178.879 176.870 0.024 0.000 1.086 28 L CA 1.093 55.938 54.840 0.008 0.000 0.778 28 L CB -0.507 41.545 42.059 -0.011 0.000 0.928 28 L HN 0.073 nan 8.230 nan 0.000 0.446 29 N N -0.312 118.401 118.700 0.021 0.000 2.520 29 N HA -0.157 4.583 4.740 0.000 0.000 0.185 29 N C 1.256 176.792 175.510 0.044 0.000 1.068 29 N CA 0.626 53.694 53.050 0.029 0.000 0.911 29 N CB -0.027 38.472 38.487 0.019 0.000 0.961 29 N HN 0.453 nan 8.380 nan 0.000 0.446 30 N N 0.573 119.300 118.700 0.045 0.000 2.349 30 N HA 0.048 4.788 4.740 0.000 0.000 0.202 30 N C 1.786 177.346 175.510 0.084 0.000 1.041 30 N CA 0.107 53.188 53.050 0.052 0.000 0.970 30 N CB -0.389 38.119 38.487 0.036 0.000 1.173 30 N HN 0.025 nan 8.380 nan 0.000 0.493 31 I N 2.600 123.227 120.570 0.095 0.000 2.231 31 I HA -0.303 3.868 4.170 0.000 0.000 0.251 31 I C 2.237 178.546 176.117 0.320 0.000 1.076 31 I CA 1.174 62.574 61.300 0.167 0.000 1.347 31 I CB -1.273 36.833 38.000 0.175 0.000 1.038 31 I HN 0.173 nan 8.210 nan 0.000 0.429 32 L N -0.031 121.348 121.223 0.260 0.000 1.950 32 L HA -0.184 4.157 4.340 0.000 0.000 0.210 32 L C 2.475 179.528 176.870 0.305 0.000 1.079 32 L CA 1.539 56.581 54.840 0.338 0.000 0.754 32 L CB -0.853 41.305 42.059 0.165 0.000 0.889 32 L HN 0.202 nan 8.230 nan 0.000 0.433 33 E N 0.582 120.888 120.200 0.175 0.000 2.396 33 E HA -0.216 4.134 4.350 0.000 0.000 0.200 33 E C 1.814 178.470 176.600 0.093 0.000 1.023 33 E CA 1.285 57.761 56.400 0.126 0.000 0.857 33 E CB 0.180 29.929 29.700 0.081 0.000 0.775 33 E HN 0.422 nan 8.360 nan 0.000 0.525 34 K N 0.852 121.303 120.400 0.086 0.000 2.311 34 K HA 0.035 4.356 4.320 0.000 0.000 0.206 34 K C 1.702 178.254 176.600 -0.080 0.000 1.056 34 K CA 0.918 57.210 56.287 0.008 0.000 1.051 34 K CB -1.005 31.494 32.500 -0.002 0.000 1.299 34 K HN 0.135 nan 8.250 nan 0.000 0.461 35 E N -0.255 119.796 120.200 -0.248 0.000 2.171 35 E HA -0.098 4.252 4.350 0.000 0.000 0.197 35 E C 0.283 176.467 176.600 -0.694 0.000 0.997 35 E CA 1.403 57.431 56.400 -0.621 0.000 0.810 35 E CB -0.214 28.800 29.700 -1.144 0.000 0.738 35 E HN 0.576 nan 8.360 nan 0.000 0.467 36 F N 0.530 120.524 119.950 0.075 0.000 2.893 36 F HA 0.275 4.802 4.527 -0.000 0.000 0.340 36 F C 0.118 175.993 175.800 0.125 0.000 1.300 36 F CA -1.070 57.008 58.000 0.130 0.000 1.227 36 F CB 0.198 39.321 39.000 0.205 0.000 1.044 36 F HN -0.328 nan 8.300 nan 0.000 0.512 37 K N 1.180 121.680 120.400 0.167 0.000 2.511 37 K HA 0.317 4.637 4.320 0.000 0.000 0.280 37 K C 1.397 178.077 176.600 0.133 0.000 1.008 37 K CA 1.159 57.522 56.287 0.127 0.000 1.050 37 K CB 0.190 32.727 32.500 0.063 0.000 0.889 37 K HN 0.579 nan 8.250 nan 0.000 0.484 38 G N 2.167 111.037 108.800 0.117 0.000 2.322 38 G HA2 -0.358 3.602 3.960 0.000 0.000 0.264 38 G HA3 -0.358 3.602 3.960 0.000 0.000 0.264 38 G C 0.931 175.894 174.900 0.105 0.000 0.992 38 G CA 0.654 45.806 45.100 0.087 0.000 0.624 38 G HN 0.456 nan 8.290 nan 0.000 0.543 39 V N -0.628 119.395 119.914 0.181 0.000 2.221 39 V HA 0.098 4.218 4.120 0.000 0.000 0.240 39 V C 1.310 177.499 176.094 0.157 0.000 1.041 39 V CA 1.840 64.259 62.300 0.198 0.000 0.991 39 V CB -0.466 31.578 31.823 0.368 0.000 0.634 39 V HN 0.330 nan 8.190 nan 0.000 0.450 40 Y N 0.132 120.553 120.300 0.203 0.000 2.434 40 Y HA 0.642 5.192 4.550 0.001 0.000 0.341 40 Y C 0.535 176.499 175.900 0.108 0.000 0.965 40 Y CA -0.275 57.917 58.100 0.153 0.000 1.205 40 Y CB 0.498 38.958 38.460 -0.000 0.000 1.121 40 Y HN 0.266 nan 8.280 nan 0.000 0.507 41 A N 3.071 126.017 122.820 0.210 0.000 2.311 41 A HA 0.701 5.021 4.320 0.000 0.000 0.272 41 A C -1.096 176.562 177.584 0.123 0.000 1.438 41 A CA -0.251 51.865 52.037 0.133 0.000 0.819 41 A CB 0.423 19.472 19.000 0.080 0.000 1.336 41 A HN 0.730 nan 8.150 nan 0.000 0.528 42 L N -1.868 119.398 121.223 0.071 0.000 2.787 42 L HA 0.539 4.879 4.340 0.000 0.000 0.260 42 L C -1.065 175.809 176.870 0.007 0.000 0.921 42 L CA -0.035 54.829 54.840 0.040 0.000 0.984 42 L CB 1.501 43.581 42.059 0.035 0.000 1.519 42 L HN 0.718 nan 8.230 nan 0.000 0.452 43 K N 3.669 124.055 120.400 -0.024 0.000 2.601 43 K HA 0.738 5.058 4.320 0.000 0.000 0.249 43 K C -1.685 174.848 176.600 -0.112 0.000 0.966 43 K CA -0.536 55.720 56.287 -0.052 0.000 0.827 43 K CB 1.992 34.466 32.500 -0.044 0.000 1.178 43 K HN 0.400 nan 8.250 nan 0.000 0.437 44 V N 5.783 125.636 119.914 -0.101 0.000 2.465 44 V HA 0.437 4.557 4.120 0.000 0.000 0.279 44 V C -0.012 175.990 176.094 -0.152 0.000 1.045 44 V CA -0.436 61.783 62.300 -0.136 0.000 0.938 44 V CB 1.144 32.919 31.823 -0.079 0.000 0.986 44 V HN 0.667 nan 8.190 nan 0.000 0.467 45 I N 3.692 124.119 120.570 -0.237 0.000 2.439 45 I HA 0.309 4.479 4.170 0.000 0.000 0.283 45 I C -0.813 175.264 176.117 -0.067 0.000 1.023 45 I CA -0.462 60.737 61.300 -0.168 0.000 1.100 45 I CB 1.898 39.748 38.000 -0.250 0.000 1.238 45 I HN 0.521 nan 8.210 nan 0.000 0.445 46 D N 6.067 126.462 120.400 -0.009 0.000 2.380 46 D HA 0.168 4.808 4.640 0.000 0.000 0.230 46 D C 0.991 177.326 176.300 0.059 0.000 1.154 46 D CA -0.225 53.791 54.000 0.026 0.000 0.859 46 D CB 1.693 42.501 40.800 0.013 0.000 1.045 46 D HN 0.252 nan 8.370 nan 0.000 0.495 47 V N 4.242 124.215 119.914 0.097 0.000 2.282 47 V HA -0.284 3.836 4.120 0.000 0.000 0.249 47 V C 2.316 178.444 176.094 0.057 0.000 1.057 47 V CA 1.130 63.489 62.300 0.099 0.000 1.032 47 V CB -0.522 31.360 31.823 0.100 0.000 0.645 47 V HN 0.539 nan 8.190 nan 0.000 0.447 48 L N -0.208 121.041 121.223 0.043 0.000 2.189 48 L HA -0.179 4.161 4.340 0.000 0.000 0.214 48 L C 2.375 179.260 176.870 0.025 0.000 1.097 48 L CA 1.698 56.556 54.840 0.029 0.000 0.764 48 L CB -1.068 41.005 42.059 0.023 0.000 0.900 48 L HN 0.305 nan 8.230 nan 0.000 0.436 49 K N -0.903 119.514 120.400 0.028 0.000 2.021 49 K HA 0.049 4.369 4.320 0.000 0.000 0.205 49 K C 0.836 177.452 176.600 0.026 0.000 1.047 49 K CA 0.676 56.976 56.287 0.023 0.000 0.943 49 K CB -0.238 32.274 32.500 0.020 0.000 0.725 49 K HN 0.203 nan 8.250 nan 0.000 0.439 50 N N 0.212 118.933 118.700 0.036 0.000 2.640 50 N HA 0.162 4.902 4.740 0.000 0.000 0.262 50 N C -2.460 173.079 175.510 0.048 0.000 1.174 50 N CA -1.193 51.879 53.050 0.037 0.000 0.791 50 N CB 1.762 40.270 38.487 0.036 0.000 1.279 50 N HN -0.240 nan 8.380 nan 0.000 0.535 51 P HA -0.146 nan 4.420 nan 0.000 0.212 51 P C -0.144 177.171 177.300 0.025 0.000 1.178 51 P CA 1.329 64.448 63.100 0.032 0.000 0.915 51 P CB 0.095 31.807 31.700 0.019 0.000 0.788 52 Q N 0.671 120.482 119.800 0.019 0.000 2.362 52 Q HA -0.051 4.289 4.340 0.000 0.000 0.305 52 Q C -0.161 175.850 176.000 0.018 0.000 1.120 52 Q CA 0.458 56.268 55.803 0.012 0.000 1.011 52 Q CB -0.588 28.157 28.738 0.012 0.000 1.048 52 Q HN 0.120 nan 8.270 nan 0.000 0.386 53 L N 2.265 123.488 121.223 -0.001 0.000 2.417 53 L HA 0.363 4.703 4.340 0.000 0.000 0.268 53 L C 0.225 177.099 176.870 0.007 0.000 1.158 53 L CA 0.106 54.944 54.840 -0.005 0.000 0.819 53 L CB 1.050 43.071 42.059 -0.063 0.000 1.112 53 L HN 0.813 nan 8.230 nan 0.000 0.458 54 A N 2.834 125.668 122.820 0.024 0.000 2.316 54 A HA 0.299 4.619 4.320 0.000 0.000 0.284 54 A C 1.169 178.761 177.584 0.013 0.000 1.115 54 A CA -0.344 51.706 52.037 0.022 0.000 0.812 54 A CB 0.042 19.062 19.000 0.033 0.000 1.064 54 A HN 0.923 nan 8.150 nan 0.000 0.489 55 E N 0.588 120.794 120.200 0.009 0.000 2.245 55 E HA -0.288 4.062 4.350 0.000 0.000 0.217 55 E C 1.326 177.930 176.600 0.007 0.000 1.069 55 E CA 2.048 58.452 56.400 0.006 0.000 0.877 55 E CB 0.062 29.766 29.700 0.007 0.000 0.757 55 E HN 0.829 nan 8.360 nan 0.000 0.464 56 E N 0.908 121.117 120.200 0.016 0.000 2.474 56 E HA 0.023 4.373 4.350 0.000 0.000 0.195 56 E C -0.382 176.235 176.600 0.028 0.000 1.039 56 E CA 0.168 56.580 56.400 0.021 0.000 0.881 56 E CB 0.171 29.886 29.700 0.025 0.000 0.970 56 E HN 0.082 nan 8.360 nan 0.000 0.486 57 D N 2.240 122.655 120.400 0.025 0.000 2.264 57 D HA 0.307 4.947 4.640 0.000 0.000 0.249 57 D C -0.075 176.202 176.300 -0.039 0.000 1.070 57 D CA -0.041 53.975 54.000 0.027 0.000 0.912 57 D CB 1.171 42.001 40.800 0.050 0.000 1.193 57 D HN 0.141 nan 8.370 nan 0.000 0.427 58 K N 0.266 120.622 120.400 -0.073 0.000 2.555 58 K HA 0.662 4.983 4.320 0.000 0.000 0.279 58 K C -1.490 174.968 176.600 -0.237 0.000 0.986 58 K CA -0.838 55.370 56.287 -0.131 0.000 0.880 58 K CB 1.364 33.833 32.500 -0.053 0.000 1.474 58 K HN 0.293 nan 8.250 nan 0.000 0.433 59 I N 2.423 122.841 120.570 -0.253 0.000 2.498 59 I HA 0.398 4.569 4.170 0.000 0.000 0.290 59 I C -0.906 175.159 176.117 -0.087 0.000 1.032 59 I CA -1.079 60.071 61.300 -0.251 0.000 1.073 59 I CB 1.766 39.536 38.000 -0.384 0.000 1.251 59 I HN 0.418 nan 8.210 nan 0.000 0.426 60 L N 4.538 125.752 121.223 -0.013 0.000 2.354 60 L HA 0.664 5.004 4.340 0.000 0.000 0.269 60 L C 0.390 177.268 176.870 0.013 0.000 1.005 60 L CA -1.101 53.739 54.840 0.000 0.000 0.819 60 L CB 1.934 44.000 42.059 0.012 0.000 1.311 60 L HN 0.652 nan 8.230 nan 0.000 0.423 61 A N 0.966 123.788 122.820 0.004 0.000 2.563 61 A HA 0.102 4.422 4.320 0.000 0.000 0.256 61 A C 1.349 178.938 177.584 0.009 0.000 1.056 61 A CA 0.223 52.263 52.037 0.006 0.000 0.775 61 A CB -0.275 18.725 19.000 -0.000 0.000 0.973 61 A HN 0.910 nan 8.150 nan 0.000 0.516 62 T N 4.119 118.681 114.554 0.014 0.000 2.714 62 T HA -0.156 4.194 4.350 0.000 0.000 0.268 62 T C -0.595 174.104 174.700 -0.003 0.000 1.036 62 T CA 2.272 64.378 62.100 0.009 0.000 1.148 62 T CB -1.158 67.715 68.868 0.009 0.000 0.856 62 T HN 0.637 nan 8.240 nan 0.000 0.462 63 P HA -0.032 nan 4.420 nan 0.000 0.218 63 P C 1.592 178.885 177.300 -0.012 0.000 1.149 63 P CA 1.041 64.135 63.100 -0.010 0.000 0.817 63 P CB -0.262 31.433 31.700 -0.008 0.000 0.785 64 T N -0.254 114.295 114.554 -0.008 0.000 2.564 64 T HA -0.112 4.238 4.350 0.000 0.000 0.259 64 T C 1.646 176.338 174.700 -0.014 0.000 1.087 64 T CA 1.236 63.331 62.100 -0.009 0.000 1.184 64 T CB -1.030 67.836 68.868 -0.003 0.000 0.864 64 T HN -0.074 nan 8.240 nan 0.000 0.403 65 L N 1.462 122.679 121.223 -0.010 0.000 1.961 65 L HA 0.057 4.397 4.340 0.000 0.000 0.210 65 L C 3.007 179.854 176.870 -0.038 0.000 1.072 65 L CA 1.893 56.722 54.840 -0.018 0.000 0.749 65 L CB -1.449 40.609 42.059 -0.002 0.000 0.889 65 L HN 0.302 nan 8.230 nan 0.000 0.432 66 A N -0.480 122.317 122.820 -0.039 0.000 1.969 66 A HA -0.397 3.923 4.320 0.000 0.000 0.223 66 A C 2.361 179.903 177.584 -0.071 0.000 1.218 66 A CA 2.549 54.549 52.037 -0.062 0.000 0.667 66 A CB -0.899 18.072 19.000 -0.048 0.000 0.826 66 A HN 0.429 nan 8.150 nan 0.000 0.472 67 K N -0.329 120.040 120.400 -0.051 0.000 2.585 67 K HA -0.031 4.289 4.320 0.000 0.000 0.194 67 K C 0.890 177.457 176.600 -0.055 0.000 1.037 67 K CA 1.174 57.432 56.287 -0.048 0.000 0.964 67 K CB -0.252 32.228 32.500 -0.033 0.000 0.787 67 K HN 0.597 nan 8.250 nan 0.000 0.488 68 V N -1.595 118.278 119.914 -0.068 0.000 3.085 68 V HA 0.360 4.481 4.120 0.000 0.000 0.345 68 V C -0.233 175.797 176.094 -0.106 0.000 1.397 68 V CA -0.681 61.576 62.300 -0.073 0.000 1.165 68 V CB -0.281 31.502 31.823 -0.066 0.000 1.153 68 V HN -0.054 nan 8.190 nan 0.000 0.495 69 L N 0.352 121.488 121.223 -0.146 0.000 2.313 69 L HA 0.664 5.005 4.340 0.000 0.000 0.268 69 L C -2.412 174.299 176.870 -0.265 0.000 1.010 69 L CA -2.305 52.374 54.840 -0.269 0.000 0.814 69 L CB 2.098 43.973 42.059 -0.306 0.000 1.304 69 L HN -0.022 nan 8.230 nan 0.000 0.441 70 P HA 0.008 nan 4.420 nan 0.000 0.262 70 P C -2.085 175.119 177.300 -0.161 0.000 1.182 70 P CA -0.649 62.293 63.100 -0.263 0.000 0.761 70 P CB 0.125 31.551 31.700 -0.457 0.000 0.795 71 P HA -0.219 nan 4.420 nan 0.000 0.219 71 P C -1.108 176.166 177.300 -0.043 0.000 1.151 71 P CA 2.294 65.367 63.100 -0.046 0.000 0.850 71 P CB -1.315 30.377 31.700 -0.013 0.000 0.784 72 P HA -0.048 nan 4.420 nan 0.000 0.215 72 P C 1.537 178.804 177.300 -0.056 0.000 1.157 72 P CA 1.165 64.257 63.100 -0.013 0.000 0.856 72 P CB -0.430 31.303 31.700 0.054 0.000 0.786 73 V N 0.940 120.777 119.914 -0.129 0.000 2.469 73 V HA -0.196 3.924 4.120 0.000 0.000 0.251 73 V C 2.701 178.718 176.094 -0.127 0.000 1.064 73 V CA 1.798 63.997 62.300 -0.169 0.000 1.066 73 V CB -1.453 30.171 31.823 -0.333 0.000 0.667 73 V HN 0.057 nan 8.190 nan 0.000 0.461 74 R N -0.543 119.886 120.500 -0.118 0.000 2.189 74 R HA -0.081 4.260 4.340 0.000 0.000 0.223 74 R C 2.486 178.753 176.300 -0.055 0.000 1.092 74 R CA 0.986 57.035 56.100 -0.085 0.000 0.989 74 R CB -0.286 29.968 30.300 -0.077 0.000 0.876 74 R HN 0.466 nan 8.270 nan 0.000 0.457 75 R N 0.415 120.886 120.500 -0.048 0.000 2.057 75 R HA -0.065 4.275 4.340 0.000 0.000 0.229 75 R C 1.794 178.078 176.300 -0.027 0.000 1.136 75 R CA 1.287 57.369 56.100 -0.030 0.000 0.952 75 R CB -0.106 30.182 30.300 -0.020 0.000 0.848 75 R HN 0.028 nan 8.270 nan 0.000 0.430 76 I N 1.133 121.685 120.570 -0.031 0.000 2.264 76 I HA -0.292 3.878 4.170 0.000 0.000 0.248 76 I C 2.087 178.187 176.117 -0.028 0.000 1.111 76 I CA 1.099 62.383 61.300 -0.026 0.000 1.382 76 I CB -0.274 37.710 38.000 -0.027 0.000 1.060 76 I HN 0.235 nan 8.210 nan 0.000 0.418 77 I N 0.222 120.769 120.570 -0.038 0.000 2.133 77 I HA -0.161 4.009 4.170 0.000 0.000 0.238 77 I C 2.701 178.803 176.117 -0.024 0.000 1.074 77 I CA 1.747 63.027 61.300 -0.034 0.000 1.342 77 I CB -2.100 35.872 38.000 -0.047 0.000 1.053 77 I HN 0.271 nan 8.210 nan 0.000 0.404 78 G N 0.827 109.611 108.800 -0.027 0.000 2.513 78 G HA2 -0.314 3.647 3.960 0.000 0.000 0.219 78 G HA3 -0.314 3.647 3.960 0.000 0.000 0.219 78 G C 1.257 176.149 174.900 -0.014 0.000 1.160 78 G CA 1.445 46.534 45.100 -0.020 0.000 0.767 78 G HN 0.346 nan 8.290 nan 0.000 0.571 79 D N 0.121 120.512 120.400 -0.014 0.000 2.084 79 D HA -0.022 4.618 4.640 0.000 0.000 0.196 79 D C 2.470 178.766 176.300 -0.008 0.000 0.985 79 D CA 0.326 54.320 54.000 -0.009 0.000 0.826 79 D CB -0.382 40.412 40.800 -0.009 0.000 0.978 79 D HN 0.216 nan 8.370 nan 0.000 0.456 80 L N 0.682 121.899 121.223 -0.009 0.000 2.351 80 L HA -0.201 4.139 4.340 0.000 0.000 0.220 80 L C 2.072 178.941 176.870 -0.003 0.000 1.127 80 L CA 1.093 55.929 54.840 -0.006 0.000 0.786 80 L CB -0.329 41.724 42.059 -0.009 0.000 0.914 80 L HN 0.188 nan 8.230 nan 0.000 0.443 81 S N -1.236 114.462 115.700 -0.003 0.000 2.431 81 S HA -0.034 4.436 4.470 0.000 0.000 0.210 81 S C 1.511 176.111 174.600 0.000 0.000 1.013 81 S CA 0.527 58.727 58.200 0.000 0.000 0.920 81 S CB -0.474 62.725 63.200 -0.001 0.000 0.882 81 S HN 0.320 nan 8.310 nan 0.000 0.567 82 N N 1.897 120.595 118.700 -0.002 0.000 2.142 82 N HA 0.083 4.823 4.740 0.000 0.000 0.186 82 N C 1.954 177.464 175.510 -0.001 0.000 1.023 82 N CA 1.254 54.303 53.050 -0.002 0.000 0.852 82 N CB -0.164 38.321 38.487 -0.004 0.000 0.998 82 N HN 0.379 nan 8.380 nan 0.000 0.424 83 R N 0.801 121.299 120.500 -0.002 0.000 2.062 83 R HA 0.063 4.403 4.340 0.000 0.000 0.213 83 R C 1.444 177.743 176.300 -0.000 0.000 1.214 83 R CA 0.832 56.931 56.100 -0.001 0.000 0.951 83 R CB -0.466 29.833 30.300 -0.002 0.000 0.804 83 R HN 0.055 nan 8.270 nan 0.000 0.473 84 E N 1.595 121.795 120.200 -0.000 0.000 2.501 84 E HA -0.081 4.269 4.350 0.000 0.000 0.203 84 E C -0.560 176.041 176.600 0.003 0.000 1.072 84 E CA 0.541 56.941 56.400 0.001 0.000 0.885 84 E CB -0.491 29.209 29.700 0.000 0.000 0.813 84 E HN 0.159 nan 8.360 nan 0.000 0.556 85 K N -0.380 120.022 120.400 0.003 0.000 4.748 85 K HA -0.192 4.128 4.320 0.000 0.000 0.277 85 K C 0.293 176.898 176.600 0.008 0.000 0.718 85 K CA 0.614 56.904 56.287 0.005 0.000 0.750 85 K CB -1.243 31.260 32.500 0.005 0.000 2.012 85 K HN 0.175 nan 8.250 nan 0.000 0.392 86 V N -2.499 117.421 119.914 0.010 0.000 3.356 86 V HA 0.106 4.226 4.120 0.000 0.000 0.274 86 V C 0.135 176.243 176.094 0.023 0.000 1.631 86 V CA -0.410 61.899 62.300 0.015 0.000 1.025 86 V CB 0.307 32.136 31.823 0.010 0.000 0.840 86 V HN 0.325 nan 8.190 nan 0.000 0.419 87 L N 2.355 123.591 121.223 0.022 0.000 2.401 87 L HA 0.502 4.842 4.340 0.000 0.000 0.283 87 L C 1.153 178.050 176.870 0.045 0.000 1.151 87 L CA 0.328 55.188 54.840 0.033 0.000 0.942 87 L CB -0.047 42.026 42.059 0.022 0.000 1.283 87 L HN 0.191 nan 8.230 nan 0.000 0.442 88 I N 3.079 123.688 120.570 0.066 0.000 2.163 88 I HA -0.044 4.127 4.170 0.000 0.000 0.243 88 I C 1.338 177.492 176.117 0.061 0.000 1.085 88 I CA 1.228 62.564 61.300 0.061 0.000 1.347 88 I CB -0.532 37.516 38.000 0.080 0.000 1.044 88 I HN 0.748 nan 8.210 nan 0.000 0.408 89 G N -0.179 108.684 108.800 0.104 0.000 2.320 89 G HA2 0.507 4.467 3.960 0.000 0.000 0.296 89 G HA3 0.507 4.467 3.960 0.000 0.000 0.296 89 G C -1.977 173.031 174.900 0.180 0.000 1.306 89 G CA -0.612 44.546 45.100 0.096 0.000 0.836 89 G HN 0.064 nan 8.290 nan 0.000 0.517 90 L N -2.161 119.157 121.223 0.159 0.000 2.409 90 L HA 0.985 5.325 4.340 0.000 0.000 0.255 90 L C -1.274 175.711 176.870 0.191 0.000 1.027 90 L CA -1.147 53.813 54.840 0.201 0.000 0.834 90 L CB 2.011 44.124 42.059 0.090 0.000 1.426 90 L HN 0.596 nan 8.230 nan 0.000 0.411 91 D N 0.262 120.794 120.400 0.221 0.000 2.671 91 D HA 0.680 5.320 4.640 0.000 0.000 0.232 91 D C -1.758 174.623 176.300 0.136 0.000 1.114 91 D CA -0.187 53.922 54.000 0.181 0.000 0.858 91 D CB 2.349 43.307 40.800 0.263 0.000 1.544 91 D HN 0.741 nan 8.370 nan 0.000 0.471 92 L N 4.087 125.382 121.223 0.121 0.000 2.401 92 L HA 0.475 4.815 4.340 0.000 0.000 0.263 92 L C -1.534 175.445 176.870 0.181 0.000 1.004 92 L CA -0.348 54.574 54.840 0.137 0.000 0.881 92 L CB 0.699 42.812 42.059 0.091 0.000 1.219 92 L HN 0.432 nan 8.230 nan 0.000 0.441 93 L N 3.518 124.857 121.223 0.193 0.000 2.399 93 L HA 0.368 4.708 4.340 0.000 0.000 0.265 93 L C -0.855 176.182 176.870 0.279 0.000 1.089 93 L CA -0.685 54.268 54.840 0.189 0.000 0.802 93 L CB 0.958 43.086 42.059 0.116 0.000 1.180 93 L HN 0.531 nan 8.230 nan 0.000 0.454 94 Y N 1.416 121.741 120.300 0.042 0.000 2.495 94 Y HA 0.380 4.930 4.550 0.000 0.000 0.362 94 Y C -0.336 175.492 175.900 -0.120 0.000 0.956 94 Y CA -0.615 57.418 58.100 -0.112 0.000 1.127 94 Y CB 0.297 38.656 38.460 -0.168 0.000 1.173 94 Y HN 0.596 nan 8.280 nan 0.000 0.639 95 E N 0.811 120.867 120.200 -0.240 0.000 2.334 95 E HA 0.364 4.714 4.350 0.000 0.000 0.256 95 E C -0.961 175.471 176.600 -0.281 0.000 0.958 95 E CA -1.286 54.968 56.400 -0.243 0.000 0.821 95 E CB 1.468 31.108 29.700 -0.099 0.000 1.269 95 E HN 0.483 nan 8.360 nan 0.000 0.413 96 E N 0.567 120.645 120.200 -0.204 0.000 2.191 96 E HA 0.445 4.796 4.350 0.000 0.000 0.278 96 E C -0.940 175.599 176.600 -0.102 0.000 0.972 96 E CA -0.666 55.633 56.400 -0.168 0.000 0.804 96 E CB 0.967 30.578 29.700 -0.149 0.000 1.110 96 E HN 0.178 nan 8.360 nan 0.000 0.394 97 I N 3.150 123.670 120.570 -0.084 0.000 2.304 97 I HA 0.280 4.450 4.170 0.000 0.000 0.291 97 I C 0.883 176.974 176.117 -0.044 0.000 1.018 97 I CA 0.021 61.290 61.300 -0.051 0.000 1.260 97 I CB 1.597 39.575 38.000 -0.037 0.000 1.390 97 I HN 0.878 nan 8.210 nan 0.000 0.475 98 G N 4.057 112.836 108.800 -0.036 0.000 3.774 98 G HA2 0.071 4.031 3.960 0.000 0.000 0.287 98 G HA3 0.071 4.031 3.960 0.000 0.000 0.287 98 G C 0.665 175.553 174.900 -0.021 0.000 1.030 98 G CA -0.227 44.855 45.100 -0.030 0.000 0.824 98 G HN 0.540 nan 8.290 nan 0.000 0.518 99 D N 0.582 120.971 120.400 -0.018 0.000 2.103 99 D HA -0.008 4.632 4.640 0.000 0.000 0.199 99 D C 0.759 177.052 176.300 -0.010 0.000 0.978 99 D CA 1.065 55.058 54.000 -0.012 0.000 0.829 99 D CB 0.468 41.263 40.800 -0.010 0.000 0.981 99 D HN 0.379 nan 8.370 nan 0.000 0.464 100 Q N -0.728 119.066 119.800 -0.011 0.000 2.456 100 Q HA 0.700 5.040 4.340 0.000 0.000 0.283 100 Q C -1.099 174.895 176.000 -0.010 0.000 1.084 100 Q CA -0.714 55.084 55.803 -0.008 0.000 0.801 100 Q CB 3.012 31.747 28.738 -0.005 0.000 1.434 100 Q HN 0.064 nan 8.270 nan 0.000 0.419 101 A N 0.333 123.148 122.820 -0.008 0.000 2.483 101 A HA 0.758 5.078 4.320 0.000 0.000 0.286 101 A C -0.356 177.225 177.584 -0.005 0.000 1.207 101 A CA -0.248 51.784 52.037 -0.009 0.000 0.764 101 A CB 1.679 20.673 19.000 -0.010 0.000 1.341 101 A HN 0.741 nan 8.150 nan 0.000 0.428 102 E N -1.012 119.185 120.200 -0.005 0.000 3.001 102 E HA 0.221 4.571 4.350 0.000 0.000 0.211 102 E C -1.081 175.518 176.600 -0.003 0.000 1.026 102 E CA 0.925 57.324 56.400 -0.002 0.000 1.614 102 E CB 0.769 30.469 29.700 -0.000 0.000 1.672 102 E HN 0.641 nan 8.360 nan 0.000 0.869 103 D N -0.018 120.380 120.400 -0.004 0.000 2.836 103 D HA 0.351 4.991 4.640 0.000 0.000 0.215 103 D C -1.638 174.658 176.300 -0.006 0.000 1.255 103 D CA -0.522 53.475 54.000 -0.004 0.000 0.822 103 D CB 1.133 41.932 40.800 -0.003 0.000 1.656 103 D HN -0.009 nan 8.370 nan 0.000 0.511 104 D N 0.846 121.242 120.400 -0.007 0.000 2.626 104 D HA 0.668 5.308 4.640 0.000 0.000 0.278 104 D C -0.838 175.457 176.300 -0.008 0.000 1.211 104 D CA -0.505 53.490 54.000 -0.009 0.000 0.903 104 D CB 1.577 42.370 40.800 -0.012 0.000 1.408 104 D HN 0.453 nan 8.370 nan 0.000 0.454 105 L N 0.418 121.636 121.223 -0.009 0.000 2.534 105 L HA 0.734 5.074 4.340 0.000 0.000 0.259 105 L C 0.429 177.293 176.870 -0.009 0.000 1.108 105 L CA -0.652 54.183 54.840 -0.008 0.000 0.905 105 L CB 1.133 43.189 42.059 -0.006 0.000 1.138 105 L HN 0.465 nan 8.230 nan 0.000 0.475 106 G N -0.248 108.546 108.800 -0.009 0.000 2.507 106 G HA2 0.712 4.673 3.960 0.000 0.000 0.271 106 G HA3 0.712 4.673 3.960 0.000 0.000 0.271 106 G C 0.463 175.358 174.900 -0.008 0.000 1.189 106 G CA 0.330 45.424 45.100 -0.010 0.000 0.859 106 G HN 2.171 nan 8.290 nan 0.000 0.542 107 L N 0.891 122.109 121.223 -0.008 0.000 2.923 107 L HA 0.579 4.919 4.340 0.000 0.000 0.231 107 L C 0.795 177.662 176.870 -0.006 0.000 1.300 107 L CA -0.551 54.285 54.840 -0.006 0.000 1.184 107 L CB -1.896 40.160 42.059 -0.006 0.000 1.511 107 L HN 0.831 nan 8.230 nan 0.000 0.448 108 E N 0.000 120.197 120.200 -0.006 0.000 2.725 108 E HA 0.000 4.350 4.350 0.000 0.000 0.291 108 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 108 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440