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 1l0l_1_F DATA FIRST_RESID 2 DATA SEQUENCE GRPAVSASSR WLEGIRKWYY NAAGFNKLGL MRDDTIHEND DVKEAIRRLP DATA SEQUENCE ENLYDDRVFR IKRALDLSMR QQILPKEQWT KYEEDKSYLE PYLKEVIRER DATA SEQUENCE KEREEWAKK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.905 174.900 0.009 0.000 0.946 2 G CA 0.000 45.105 45.100 0.007 0.000 0.502 3 R N -0.455 120.051 120.500 0.009 0.000 3.342 3 R HA 0.248 4.588 4.340 0.000 0.000 0.093 3 R C -1.690 174.618 176.300 0.012 0.000 0.672 3 R CA -0.087 56.019 56.100 0.011 0.000 0.495 3 R CB -0.892 29.414 30.300 0.010 0.000 0.508 3 R HN 0.253 nan 8.270 nan 0.000 0.335 4 P HA 0.088 nan 4.420 nan 0.000 0.258 4 P C -1.426 175.883 177.300 0.014 0.000 1.128 4 P CA 0.977 64.084 63.100 0.013 0.000 0.760 4 P CB 0.106 31.813 31.700 0.011 0.000 0.715 5 A N 1.554 124.384 122.820 0.017 0.000 2.549 5 A HA 0.469 4.789 4.320 0.000 0.000 0.297 5 A C -0.345 177.253 177.584 0.024 0.000 0.983 5 A CA -0.031 52.017 52.037 0.019 0.000 0.654 5 A CB 0.511 19.523 19.000 0.020 0.000 1.319 5 A HN 0.530 nan 8.150 nan 0.000 0.428 6 V N 0.059 119.989 119.914 0.027 0.000 3.273 6 V HA 0.407 4.527 4.120 0.000 0.000 0.208 6 V C 0.292 176.410 176.094 0.040 0.000 1.464 6 V CA 1.721 64.040 62.300 0.032 0.000 1.270 6 V CB -0.493 31.348 31.823 0.029 0.000 1.161 6 V HN 2.409 nan 8.190 nan 0.000 0.512 7 S N 0.408 116.129 115.700 0.036 0.000 3.393 7 S HA -0.120 4.350 4.470 0.000 0.000 0.857 7 S C 0.909 175.541 174.600 0.053 0.000 1.163 7 S CA 0.585 58.809 58.200 0.040 0.000 0.985 7 S CB -0.824 62.402 63.200 0.044 0.000 0.687 7 S HN 1.648 nan 8.310 nan 0.000 0.270 8 A N 2.987 125.835 122.820 0.047 0.000 2.015 8 A HA 0.012 4.332 4.320 0.000 0.000 0.219 8 A C 2.186 179.831 177.584 0.101 0.000 1.163 8 A CA 1.867 53.942 52.037 0.062 0.000 0.646 8 A CB -0.504 18.517 19.000 0.036 0.000 0.806 8 A HN 0.854 nan 8.150 nan 0.000 0.448 9 S N -0.004 115.745 115.700 0.083 0.000 2.368 9 S HA -0.117 4.353 4.470 0.000 0.000 0.224 9 S C 2.228 176.931 174.600 0.171 0.000 1.029 9 S CA 1.387 59.658 58.200 0.118 0.000 0.988 9 S CB -0.324 62.913 63.200 0.062 0.000 0.838 9 S HN 0.594 nan 8.310 nan 0.000 0.462 10 S N 1.346 117.117 115.700 0.118 0.000 2.383 10 S HA -0.069 4.401 4.470 0.000 0.000 0.229 10 S C 1.944 176.615 174.600 0.118 0.000 1.030 10 S CA 1.030 59.294 58.200 0.108 0.000 1.002 10 S CB -0.151 63.096 63.200 0.079 0.000 0.829 10 S HN 0.438 nan 8.310 nan 0.000 0.467 11 R N -0.257 120.318 120.500 0.126 0.000 2.115 11 R HA -0.044 4.296 4.340 0.000 0.000 0.230 11 R C 2.159 178.541 176.300 0.136 0.000 1.111 11 R CA 1.157 57.326 56.100 0.115 0.000 0.976 11 R CB -0.216 30.151 30.300 0.112 0.000 0.870 11 R HN 0.561 nan 8.270 nan 0.000 0.445 12 W N 1.021 122.329 121.300 0.013 0.000 2.409 12 W HA -0.110 4.550 4.660 0.000 0.000 0.299 12 W C 1.518 178.046 176.519 0.015 0.000 1.203 12 W CA 0.813 58.161 57.345 0.005 0.000 1.298 12 W CB -0.169 29.288 29.460 -0.004 0.000 1.127 12 W HN 0.084 nan 8.180 nan 0.000 0.528 13 L N 1.607 122.920 121.223 0.150 0.000 2.017 13 L HA -0.234 4.106 4.340 0.000 0.000 0.208 13 L C 2.645 179.504 176.870 -0.018 0.000 1.073 13 L CA 1.994 56.868 54.840 0.057 0.000 0.745 13 L CB -0.900 41.223 42.059 0.106 0.000 0.894 13 L HN -0.195 nan 8.230 nan 0.000 0.432 14 E N -0.396 119.812 120.200 0.014 0.000 2.085 14 E HA -0.180 4.170 4.350 0.000 0.000 0.194 14 E C 2.111 178.633 176.600 -0.130 0.000 0.994 14 E CA 1.257 57.657 56.400 -0.001 0.000 0.801 14 E CB -0.757 28.977 29.700 0.056 0.000 0.743 14 E HN 0.611 nan 8.360 nan 0.000 0.453 15 G N 1.415 110.114 108.800 -0.169 0.000 2.422 15 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 15 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 15 G C 1.612 176.339 174.900 -0.287 0.000 1.146 15 G CA 0.504 45.447 45.100 -0.261 0.000 0.769 15 G HN 0.150 nan 8.290 nan 0.000 0.547 16 I N 0.814 121.168 120.570 -0.360 0.000 2.202 16 I HA -0.095 4.075 4.170 0.000 0.000 0.242 16 I C 2.861 179.036 176.117 0.097 0.000 1.091 16 I CA 1.005 62.196 61.300 -0.182 0.000 1.368 16 I CB -0.942 36.916 38.000 -0.236 0.000 1.058 16 I HN 0.216 nan 8.210 nan 0.000 0.410 17 R N 0.893 121.405 120.500 0.020 0.000 2.080 17 R HA -0.201 4.139 4.340 0.000 0.000 0.236 17 R C 2.300 178.589 176.300 -0.019 0.000 1.137 17 R CA 1.429 57.582 56.100 0.089 0.000 0.943 17 R CB -0.462 29.911 30.300 0.122 0.000 0.846 17 R HN 0.305 nan 8.270 nan 0.000 0.431 18 K N 0.147 120.306 120.400 -0.402 0.000 2.152 18 K HA -0.215 4.105 4.320 0.000 0.000 0.206 18 K C 1.924 178.409 176.600 -0.192 0.000 1.048 18 K CA 1.496 57.353 56.287 -0.718 0.000 0.933 18 K CB -0.168 31.823 32.500 -0.849 0.000 0.721 18 K HN 0.243 nan 8.250 nan 0.000 0.447 19 W N 0.400 121.584 121.300 -0.194 0.000 2.378 19 W HA -0.259 4.401 4.660 0.000 0.000 0.313 19 W C 1.906 178.413 176.519 -0.021 0.000 1.197 19 W CA 1.677 58.957 57.345 -0.108 0.000 1.304 19 W CB -0.729 28.648 29.460 -0.138 0.000 1.148 19 W HN 0.151 nan 8.180 nan 0.000 0.494 20 Y N -0.218 119.893 120.300 -0.315 0.000 2.181 20 Y HA -0.325 4.225 4.550 0.000 0.000 0.288 20 Y C 2.541 178.208 175.900 -0.387 0.000 1.146 20 Y CA 2.506 60.267 58.100 -0.565 0.000 1.164 20 Y CB -1.258 37.145 38.460 -0.096 0.000 0.982 20 Y HN 0.188 nan 8.280 nan 0.000 0.515 21 Y N 1.036 121.207 120.300 -0.215 0.000 2.128 21 Y HA -0.329 4.221 4.550 0.000 0.000 0.284 21 Y C 2.066 177.663 175.900 -0.505 0.000 1.154 21 Y CA 2.377 60.325 58.100 -0.253 0.000 1.149 21 Y CB -0.705 37.781 38.460 0.042 0.000 0.976 21 Y HN 0.198 nan 8.280 nan 0.000 0.505 22 N N 0.048 118.600 118.700 -0.246 0.000 2.166 22 N HA -0.154 4.586 4.740 0.000 0.000 0.186 22 N C 1.895 177.069 175.510 -0.560 0.000 1.019 22 N CA 1.413 54.267 53.050 -0.325 0.000 0.856 22 N CB -0.448 37.943 38.487 -0.160 0.000 0.993 22 N HN 0.514 nan 8.380 nan 0.000 0.426 23 A N 0.665 123.022 122.820 -0.773 0.000 1.898 23 A HA 0.065 4.385 4.320 0.000 0.000 0.216 23 A C 2.275 179.422 177.584 -0.727 0.000 1.181 23 A CA 1.601 53.162 52.037 -0.792 0.000 0.620 23 A CB -1.036 17.297 19.000 -1.112 0.000 0.819 23 A HN 0.302 nan 8.150 nan 0.000 0.442 24 A N -1.461 120.812 122.820 -0.912 0.000 1.948 24 A HA 0.187 4.507 4.320 0.000 0.000 0.220 24 A C 2.346 179.589 177.584 -0.569 0.000 1.177 24 A CA 2.101 53.703 52.037 -0.725 0.000 0.636 24 A CB -1.299 17.298 19.000 -0.672 0.000 0.815 24 A HN 2.025 nan 8.150 nan 0.000 0.449 25 G N -1.906 106.439 108.800 -0.759 0.000 2.168 25 G HA2 -0.384 3.576 3.960 0.000 0.000 0.263 25 G HA3 -0.384 3.576 3.960 0.000 0.000 0.263 25 G C 0.654 175.204 174.900 -0.583 0.000 0.977 25 G CA 0.904 45.602 45.100 -0.669 0.000 0.659 25 G HN 1.270 nan 8.290 nan 0.000 0.533 26 F N 1.437 121.123 119.950 -0.439 0.000 2.502 26 F HA 0.055 4.582 4.527 0.000 0.000 0.298 26 F C 1.971 177.593 175.800 -0.296 0.000 1.111 26 F CA 0.863 58.669 58.000 -0.323 0.000 1.445 26 F CB -0.616 38.232 39.000 -0.253 0.000 1.081 26 F HN 0.229 nan 8.300 nan 0.000 0.558 27 N N 1.754 120.089 118.700 -0.608 0.000 2.459 27 N HA -0.157 4.583 4.740 0.000 0.000 0.181 27 N C 1.076 176.380 175.510 -0.344 0.000 1.046 27 N CA 0.936 53.802 53.050 -0.306 0.000 0.904 27 N CB -0.593 37.749 38.487 -0.242 0.000 0.964 27 N HN 0.436 nan 8.380 nan 0.000 0.444 28 K N -0.403 119.593 120.400 -0.673 0.000 2.288 28 K HA 0.089 4.409 4.320 0.000 0.000 0.201 28 K C 0.548 176.938 176.600 -0.351 0.000 1.048 28 K CA 0.370 56.072 56.287 -0.977 0.000 0.956 28 K CB 0.168 32.026 32.500 -1.069 0.000 0.746 28 K HN 0.065 nan 8.250 nan 0.000 0.461 29 L N -0.236 120.859 121.223 -0.213 0.000 2.628 29 L HA 0.196 4.536 4.340 0.000 0.000 0.229 29 L C 1.159 178.007 176.870 -0.038 0.000 1.137 29 L CA 0.757 55.538 54.840 -0.098 0.000 0.909 29 L CB -0.145 41.861 42.059 -0.087 0.000 1.137 29 L HN 0.404 nan 8.230 nan 0.000 0.470 30 G N -0.830 107.972 108.800 0.004 0.000 2.179 30 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 30 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 30 G C 0.608 175.556 174.900 0.080 0.000 0.977 30 G CA 0.386 45.523 45.100 0.062 0.000 0.641 30 G HN 0.305 nan 8.290 nan 0.000 0.533 31 L N -0.384 120.891 121.223 0.086 0.000 2.474 31 L HA 0.640 4.980 4.340 0.000 0.000 0.259 31 L C 0.875 177.905 176.870 0.267 0.000 1.232 31 L CA -0.043 54.879 54.840 0.135 0.000 0.821 31 L CB 0.827 42.961 42.059 0.125 0.000 1.108 31 L HN 0.409 nan 8.230 nan 0.000 0.495 32 M N 0.042 119.786 119.600 0.240 0.000 2.662 32 M HA 0.303 4.783 4.480 0.000 0.000 0.310 32 M C 0.855 177.246 176.300 0.151 0.000 1.204 32 M CA -0.415 55.076 55.300 0.319 0.000 0.891 32 M CB 1.888 34.665 32.600 0.296 0.000 1.732 32 M HN 0.427 nan 8.290 nan 0.000 0.467 33 R N 0.923 121.549 120.500 0.210 0.000 2.094 33 R HA -0.189 4.151 4.340 0.000 0.000 0.239 33 R C 0.654 176.798 176.300 -0.259 0.000 1.137 33 R CA 2.757 58.751 56.100 -0.176 0.000 0.943 33 R CB -0.362 30.017 30.300 0.131 0.000 0.850 33 R HN 0.816 nan 8.270 nan 0.000 0.433 34 D N 0.634 120.931 120.400 -0.171 0.000 2.265 34 D HA -0.136 4.504 4.640 0.000 0.000 0.208 34 D C 1.194 177.399 176.300 -0.157 0.000 0.977 34 D CA 1.073 54.903 54.000 -0.284 0.000 0.871 34 D CB -0.358 40.011 40.800 -0.718 0.000 0.925 34 D HN 0.320 nan 8.370 nan 0.000 0.485 35 D N -0.834 119.545 120.400 -0.036 0.000 2.310 35 D HA -0.078 4.562 4.640 0.000 0.000 0.212 35 D C 1.852 178.088 176.300 -0.106 0.000 0.965 35 D CA 0.993 54.990 54.000 -0.005 0.000 0.879 35 D CB -0.179 40.633 40.800 0.019 0.000 0.921 35 D HN 0.350 nan 8.370 nan 0.000 0.510 36 T N -2.292 112.132 114.554 -0.216 0.000 3.054 36 T HA 0.192 4.542 4.350 0.000 0.000 0.255 36 T C 0.926 175.530 174.700 -0.159 0.000 1.035 36 T CA -0.473 61.487 62.100 -0.234 0.000 0.941 36 T CB 0.140 68.734 68.868 -0.456 0.000 1.026 36 T HN 0.025 nan 8.240 nan 0.000 0.533 37 I N 2.599 123.091 120.570 -0.130 0.000 2.754 37 I HA 0.068 4.238 4.170 0.000 0.000 0.285 37 I C 0.593 176.713 176.117 0.004 0.000 1.166 37 I CA -0.514 60.745 61.300 -0.068 0.000 1.417 37 I CB 0.660 38.612 38.000 -0.081 0.000 1.382 37 I HN 0.364 nan 8.210 nan 0.000 0.588 38 H N 7.701 126.733 119.070 -0.064 0.000 2.955 38 H HA 0.089 4.645 4.556 0.000 0.000 0.290 38 H C -0.460 174.848 175.328 -0.033 0.000 1.047 38 H CA -0.525 55.496 56.048 -0.045 0.000 1.484 38 H CB 0.441 30.182 29.762 -0.034 0.000 1.501 38 H HN 0.577 nan 8.280 nan 0.000 0.521 39 E N 5.683 125.684 120.200 -0.331 0.000 2.059 39 E HA -0.050 4.300 4.350 0.000 0.000 0.262 39 E C 0.192 176.509 176.600 -0.472 0.000 1.230 39 E CA -0.087 56.128 56.400 -0.309 0.000 0.951 39 E CB 0.143 29.738 29.700 -0.175 0.000 1.038 39 E HN 0.694 nan 8.360 nan 0.000 0.425 40 N N 1.941 120.450 118.700 -0.318 0.000 2.681 40 N HA 0.119 4.859 4.740 0.000 0.000 0.311 40 N C 0.125 175.570 175.510 -0.108 0.000 1.303 40 N CA -0.844 52.080 53.050 -0.210 0.000 0.926 40 N CB 0.820 39.244 38.487 -0.104 0.000 1.136 40 N HN -0.022 nan 8.380 nan 0.000 0.592 41 D N 0.065 120.429 120.400 -0.060 0.000 2.097 41 D HA -0.139 4.501 4.640 0.000 0.000 0.195 41 D C 1.130 177.416 176.300 -0.023 0.000 0.989 41 D CA 1.297 55.276 54.000 -0.035 0.000 0.827 41 D CB -0.548 40.240 40.800 -0.020 0.000 0.966 41 D HN 0.478 nan 8.370 nan 0.000 0.456 42 D N 0.161 120.551 120.400 -0.017 0.000 2.133 42 D HA -0.114 4.526 4.640 0.000 0.000 0.195 42 D C 2.237 178.534 176.300 -0.005 0.000 0.997 42 D CA 0.506 54.504 54.000 -0.004 0.000 0.840 42 D CB -0.220 40.580 40.800 0.000 0.000 0.947 42 D HN 0.096 nan 8.370 nan 0.000 0.452 43 V N 0.609 120.507 119.914 -0.025 0.000 2.379 43 V HA -0.186 3.934 4.120 0.000 0.000 0.245 43 V C 2.329 178.412 176.094 -0.019 0.000 1.044 43 V CA 1.376 63.659 62.300 -0.028 0.000 1.036 43 V CB -0.267 31.521 31.823 -0.058 0.000 0.664 43 V HN 0.114 nan 8.190 nan 0.000 0.453 44 K N -0.020 120.362 120.400 -0.029 0.000 2.063 44 K HA -0.245 4.075 4.320 0.000 0.000 0.208 44 K C 2.193 178.796 176.600 0.004 0.000 1.048 44 K CA 1.795 58.074 56.287 -0.014 0.000 0.928 44 K CB -0.144 32.341 32.500 -0.024 0.000 0.713 44 K HN 0.401 nan 8.250 nan 0.000 0.442 45 E N 0.879 121.082 120.200 0.004 0.000 2.072 45 E HA -0.126 4.224 4.350 0.000 0.000 0.191 45 E C 1.726 178.343 176.600 0.028 0.000 0.985 45 E CA 1.509 57.917 56.400 0.013 0.000 0.801 45 E CB -0.200 29.509 29.700 0.014 0.000 0.750 45 E HN 0.264 nan 8.360 nan 0.000 0.452 46 A N 1.057 123.901 122.820 0.039 0.000 1.908 46 A HA -0.168 4.152 4.320 0.000 0.000 0.218 46 A C 2.139 179.731 177.584 0.013 0.000 1.181 46 A CA 1.709 53.785 52.037 0.065 0.000 0.627 46 A CB -0.726 18.323 19.000 0.082 0.000 0.818 46 A HN 0.364 nan 8.150 nan 0.000 0.445 47 I N -0.276 120.310 120.570 0.026 0.000 2.208 47 I HA -0.228 3.942 4.170 0.000 0.000 0.245 47 I C 2.470 178.630 176.117 0.071 0.000 1.097 47 I CA 1.810 63.149 61.300 0.064 0.000 1.363 47 I CB -1.395 36.661 38.000 0.094 0.000 1.051 47 I HN 0.429 nan 8.210 nan 0.000 0.413 48 R N 1.043 121.561 120.500 0.031 0.000 2.152 48 R HA -0.112 4.228 4.340 0.000 0.000 0.232 48 R C 2.108 178.379 176.300 -0.049 0.000 1.117 48 R CA 1.084 57.177 56.100 -0.012 0.000 0.981 48 R CB 0.024 30.316 30.300 -0.014 0.000 0.870 48 R HN 0.352 nan 8.270 nan 0.000 0.451 49 R N -0.089 120.378 120.500 -0.056 0.000 2.317 49 R HA 0.161 4.501 4.340 0.000 0.000 0.208 49 R C 0.256 176.407 176.300 -0.249 0.000 0.914 49 R CA -0.172 55.885 56.100 -0.072 0.000 1.060 49 R CB 0.169 30.505 30.300 0.060 0.000 1.015 49 R HN 0.123 nan 8.270 nan 0.000 0.498 50 L N 2.380 123.421 121.223 -0.303 0.000 2.467 50 L HA 0.138 4.478 4.340 0.000 0.000 0.270 50 L C -1.922 174.865 176.870 -0.138 0.000 1.205 50 L CA -1.831 52.786 54.840 -0.371 0.000 0.828 50 L CB -0.003 41.971 42.059 -0.142 0.000 1.101 50 L HN -0.161 nan 8.230 nan 0.000 0.479 51 P HA 0.089 nan 4.420 nan 0.000 0.274 51 P C 0.332 177.644 177.300 0.021 0.000 1.246 51 P CA -0.502 62.594 63.100 -0.007 0.000 0.795 51 P CB 0.636 32.357 31.700 0.034 0.000 1.006 52 E N 0.922 121.133 120.200 0.017 0.000 2.097 52 E HA -0.284 4.066 4.350 0.000 0.000 0.196 52 E C 1.554 178.195 176.600 0.068 0.000 1.000 52 E CA 2.119 58.545 56.400 0.044 0.000 0.804 52 E CB -0.321 29.387 29.700 0.013 0.000 0.740 52 E HN 0.630 nan 8.360 nan 0.000 0.454 53 N N 0.303 119.020 118.700 0.029 0.000 2.084 53 N HA -0.182 4.558 4.740 0.000 0.000 0.190 53 N C 2.122 177.616 175.510 -0.026 0.000 1.030 53 N CA 1.220 54.273 53.050 0.005 0.000 0.849 53 N CB -0.512 37.973 38.487 -0.003 0.000 1.012 53 N HN 0.085 nan 8.380 nan 0.000 0.423 54 L N -1.029 120.171 121.223 -0.039 0.000 2.027 54 L HA -0.141 4.199 4.340 0.000 0.000 0.206 54 L C 2.566 179.353 176.870 -0.139 0.000 1.074 54 L CA 1.303 56.059 54.840 -0.140 0.000 0.745 54 L CB -0.798 41.192 42.059 -0.114 0.000 0.898 54 L HN 0.229 nan 8.230 nan 0.000 0.433 55 Y N 1.379 121.610 120.300 -0.115 0.000 2.114 55 Y HA -0.336 4.214 4.550 0.000 0.000 0.282 55 Y C 2.324 178.187 175.900 -0.062 0.000 1.165 55 Y CA 2.010 60.061 58.100 -0.082 0.000 1.148 55 Y CB -0.165 38.257 38.460 -0.065 0.000 0.972 55 Y HN 0.236 nan 8.280 nan 0.000 0.504 56 D N -0.111 120.314 120.400 0.041 0.000 2.149 56 D HA -0.152 4.488 4.640 0.000 0.000 0.201 56 D C 1.718 177.974 176.300 -0.074 0.000 0.972 56 D CA 1.411 55.410 54.000 -0.002 0.000 0.835 56 D CB -0.376 40.465 40.800 0.068 0.000 0.966 56 D HN 0.450 nan 8.370 nan 0.000 0.476 57 D N 0.712 121.056 120.400 -0.092 0.000 2.104 57 D HA -0.169 4.471 4.640 0.000 0.000 0.194 57 D C 2.054 178.291 176.300 -0.104 0.000 0.994 57 D CA 0.715 54.670 54.000 -0.075 0.000 0.830 57 D CB -0.263 40.458 40.800 -0.130 0.000 0.959 57 D HN 0.254 nan 8.370 nan 0.000 0.452 58 R N 1.049 121.403 120.500 -0.243 0.000 2.105 58 R HA -0.124 4.216 4.340 0.000 0.000 0.239 58 R C 2.037 178.230 176.300 -0.179 0.000 1.135 58 R CA 1.103 57.073 56.100 -0.217 0.000 0.967 58 R CB -0.433 29.732 30.300 -0.226 0.000 0.861 58 R HN 0.042 nan 8.270 nan 0.000 0.442 59 V N 0.933 120.702 119.914 -0.243 0.000 2.261 59 V HA -0.238 3.882 4.120 0.000 0.000 0.246 59 V C 2.123 178.189 176.094 -0.047 0.000 1.047 59 V CA 2.137 64.329 62.300 -0.179 0.000 1.015 59 V CB -0.664 31.048 31.823 -0.185 0.000 0.642 59 V HN 0.385 nan 8.190 nan 0.000 0.446 60 F N 0.595 120.477 119.950 -0.113 0.000 2.216 60 F HA -0.149 4.378 4.527 0.000 0.000 0.300 60 F C 2.538 178.306 175.800 -0.054 0.000 1.085 60 F CA 1.524 59.484 58.000 -0.068 0.000 1.326 60 F CB -0.099 38.870 39.000 -0.053 0.000 1.027 60 F HN -0.035 nan 8.300 nan 0.000 0.497 61 R N 0.300 120.711 120.500 -0.148 0.000 2.062 61 R HA -0.087 4.253 4.340 0.000 0.000 0.229 61 R C 2.258 178.414 176.300 -0.240 0.000 1.128 61 R CA 1.837 57.809 56.100 -0.213 0.000 0.960 61 R CB -0.466 29.801 30.300 -0.055 0.000 0.855 61 R HN 0.351 nan 8.270 nan 0.000 0.432 62 I N 1.033 121.503 120.570 -0.167 0.000 2.264 62 I HA -0.310 3.860 4.170 0.000 0.000 0.248 62 I C 2.210 178.224 176.117 -0.170 0.000 1.111 62 I CA 1.452 62.669 61.300 -0.138 0.000 1.382 62 I CB -0.199 37.740 38.000 -0.102 0.000 1.060 62 I HN 0.153 nan 8.210 nan 0.000 0.418 63 K N 0.410 120.679 120.400 -0.218 0.000 2.026 63 K HA -0.213 4.107 4.320 0.000 0.000 0.208 63 K C 2.255 178.690 176.600 -0.275 0.000 1.048 63 K CA 1.337 57.501 56.287 -0.205 0.000 0.929 63 K CB -0.231 32.172 32.500 -0.161 0.000 0.713 63 K HN 0.178 nan 8.250 nan 0.000 0.439 64 R N 0.966 121.167 120.500 -0.498 0.000 2.096 64 R HA -0.198 4.142 4.340 0.000 0.000 0.240 64 R C 2.159 178.328 176.300 -0.219 0.000 1.139 64 R CA 1.745 57.581 56.100 -0.439 0.000 0.952 64 R CB -0.300 29.616 30.300 -0.638 0.000 0.854 64 R HN 0.211 nan 8.270 nan 0.000 0.436 65 A N 0.847 123.556 122.820 -0.186 0.000 1.855 65 A HA -0.102 4.218 4.320 0.000 0.000 0.215 65 A C 2.243 179.770 177.584 -0.095 0.000 1.191 65 A CA 1.397 53.365 52.037 -0.115 0.000 0.613 65 A CB -0.656 18.288 19.000 -0.093 0.000 0.829 65 A HN 0.367 nan 8.150 nan 0.000 0.442 66 L N -0.513 120.652 121.223 -0.096 0.000 2.081 66 L HA -0.262 4.078 4.340 0.000 0.000 0.212 66 L C 2.368 179.199 176.870 -0.064 0.000 1.080 66 L CA 2.024 56.821 54.840 -0.072 0.000 0.754 66 L CB -0.625 41.394 42.059 -0.067 0.000 0.893 66 L HN 0.558 nan 8.230 nan 0.000 0.433 67 D N -0.189 120.166 120.400 -0.076 0.000 2.178 67 D HA -0.159 4.481 4.640 0.000 0.000 0.202 67 D C 2.307 178.578 176.300 -0.048 0.000 0.974 67 D CA 0.810 54.776 54.000 -0.057 0.000 0.841 67 D CB 0.119 40.882 40.800 -0.062 0.000 0.953 67 D HN 0.202 nan 8.370 nan 0.000 0.478 68 L N -0.262 120.927 121.223 -0.058 0.000 2.027 68 L HA -0.118 4.222 4.340 0.000 0.000 0.206 68 L C 2.589 179.432 176.870 -0.044 0.000 1.074 68 L CA 1.053 55.866 54.840 -0.045 0.000 0.745 68 L CB -0.686 41.342 42.059 -0.052 0.000 0.898 68 L HN 0.098 nan 8.230 nan 0.000 0.433 69 S N 0.720 116.389 115.700 -0.052 0.000 2.365 69 S HA -0.281 4.189 4.470 0.000 0.000 0.225 69 S C 2.135 176.713 174.600 -0.037 0.000 1.039 69 S CA 2.134 60.306 58.200 -0.048 0.000 1.033 69 S CB -0.265 62.905 63.200 -0.050 0.000 0.887 69 S HN 0.476 nan 8.310 nan 0.000 0.447 70 M N -0.084 119.496 119.600 -0.033 0.000 2.202 70 M HA 0.029 4.509 4.480 0.000 0.000 0.262 70 M C 1.875 178.162 176.300 -0.021 0.000 1.063 70 M CA 1.662 56.947 55.300 -0.025 0.000 1.097 70 M CB -0.334 32.253 32.600 -0.022 0.000 1.382 70 M HN 0.041 nan 8.290 nan 0.000 0.413 71 R N 0.100 120.587 120.500 -0.021 0.000 2.317 71 R HA 0.180 4.520 4.340 0.000 0.000 0.208 71 R C 0.060 176.351 176.300 -0.016 0.000 0.914 71 R CA 0.087 56.178 56.100 -0.014 0.000 1.060 71 R CB 0.040 30.334 30.300 -0.010 0.000 1.015 71 R HN 0.481 nan 8.270 nan 0.000 0.498 72 Q N 0.582 120.368 119.800 -0.023 0.000 2.435 72 Q HA -0.234 4.106 4.340 0.000 0.000 0.312 72 Q C -0.671 175.316 176.000 -0.023 0.000 1.333 72 Q CA 0.839 56.626 55.803 -0.028 0.000 0.883 72 Q CB -0.612 28.111 28.738 -0.025 0.000 1.170 72 Q HN 0.245 nan 8.270 nan 0.000 0.443 73 Q N -0.383 119.405 119.800 -0.021 0.000 2.712 73 Q HA 0.832 5.172 4.340 0.000 0.000 0.267 73 Q C 0.154 176.144 176.000 -0.017 0.000 1.062 73 Q CA -0.632 55.166 55.803 -0.009 0.000 0.888 73 Q CB 1.647 30.386 28.738 0.003 0.000 1.374 73 Q HN 0.457 nan 8.270 nan 0.000 0.498 74 I N -2.890 117.688 120.570 0.012 0.000 3.191 74 I HA 0.480 4.650 4.170 0.000 0.000 0.313 74 I C -0.892 175.285 176.117 0.102 0.000 1.193 74 I CA -1.176 60.133 61.300 0.014 0.000 0.968 74 I CB 1.488 39.477 38.000 -0.018 0.000 1.262 74 I HN 0.351 nan 8.210 nan 0.000 0.456 75 L N 1.792 123.111 121.223 0.159 0.000 2.436 75 L HA 0.456 4.796 4.340 0.000 0.000 0.265 75 L C -2.124 174.953 176.870 0.345 0.000 1.168 75 L CA -1.540 53.436 54.840 0.227 0.000 0.815 75 L CB 0.193 42.398 42.059 0.244 0.000 1.109 75 L HN 0.351 nan 8.230 nan 0.000 0.462 76 P HA -0.107 nan 4.420 nan 0.000 0.266 76 P C 0.233 177.444 177.300 -0.148 0.000 1.186 76 P CA 0.052 63.180 63.100 0.046 0.000 0.767 76 P CB 0.382 32.082 31.700 -0.000 0.000 0.820 77 K N 4.009 124.112 120.400 -0.495 0.000 2.152 77 K HA -0.232 4.088 4.320 0.000 0.000 0.206 77 K C 1.462 177.569 176.600 -0.822 0.000 1.048 77 K CA 2.197 57.651 56.287 -1.390 0.000 0.933 77 K CB -0.380 31.363 32.500 -1.262 0.000 0.721 77 K HN 0.485 nan 8.250 nan 0.000 0.447 78 E N 0.901 120.867 120.200 -0.390 0.000 2.267 78 E HA -0.198 4.152 4.350 0.000 0.000 0.197 78 E C 1.280 177.819 176.600 -0.102 0.000 0.998 78 E CA 1.517 57.795 56.400 -0.204 0.000 0.830 78 E CB -0.040 29.587 29.700 -0.123 0.000 0.751 78 E HN 0.557 nan 8.360 nan 0.000 0.491 79 Q N -0.637 119.130 119.800 -0.056 0.000 2.247 79 Q HA 0.096 4.436 4.340 0.000 0.000 0.211 79 Q C -0.561 175.581 176.000 0.236 0.000 0.861 79 Q CA -0.547 55.308 55.803 0.087 0.000 0.949 79 Q CB 0.262 29.066 28.738 0.109 0.000 1.115 79 Q HN 0.251 nan 8.270 nan 0.000 0.507 80 W N 2.770 124.083 121.300 0.022 0.000 2.148 80 W HA 0.033 4.693 4.660 0.000 0.000 0.347 80 W C 0.979 177.534 176.519 0.059 0.000 1.288 80 W CA -0.598 56.762 57.345 0.026 0.000 1.252 80 W CB -0.136 29.328 29.460 0.008 0.000 1.156 80 W HN -0.080 nan 8.180 nan 0.000 0.580 81 T N 0.373 115.113 114.554 0.310 0.000 2.779 81 T HA 0.317 4.667 4.350 0.000 0.000 0.296 81 T C -0.077 174.803 174.700 0.301 0.000 0.938 81 T CA -0.786 61.471 62.100 0.263 0.000 1.119 81 T CB 0.346 69.370 68.868 0.259 0.000 0.891 81 T HN 0.244 nan 8.240 nan 0.000 0.526 82 K N 3.265 123.781 120.400 0.193 0.000 2.339 82 K HA 0.143 4.463 4.320 0.000 0.000 0.286 82 K C -0.015 176.582 176.600 -0.004 0.000 1.050 82 K CA -0.683 55.686 56.287 0.137 0.000 0.956 82 K CB 0.429 32.984 32.500 0.091 0.000 0.990 82 K HN 0.705 nan 8.250 nan 0.000 0.475 83 Y N 3.798 123.886 120.300 -0.354 0.000 2.890 83 Y HA -0.274 4.276 4.550 0.000 0.000 0.341 83 Y C 1.105 176.827 175.900 -0.296 0.000 1.269 83 Y CA 1.561 59.208 58.100 -0.755 0.000 1.517 83 Y CB 0.282 38.328 38.460 -0.691 0.000 1.314 83 Y HN 0.967 nan 8.280 nan 0.000 0.622 84 E N 1.395 121.159 120.200 -0.727 0.000 3.628 84 E HA -0.354 3.996 4.350 0.000 0.000 0.309 84 E C -0.181 176.329 176.600 -0.150 0.000 0.839 84 E CA 1.416 57.590 56.400 -0.377 0.000 1.123 84 E CB -1.724 27.914 29.700 -0.104 0.000 1.568 84 E HN 0.932 nan 8.360 nan 0.000 0.440 85 E N 0.220 120.348 120.200 -0.120 0.000 2.712 85 E HA 0.044 4.394 4.350 0.000 0.000 0.221 85 E C -0.573 176.023 176.600 -0.008 0.000 0.943 85 E CA -0.124 56.257 56.400 -0.031 0.000 1.259 85 E CB 0.378 30.085 29.700 0.011 0.000 1.167 85 E HN 0.305 nan 8.360 nan 0.000 0.569 86 D N 2.289 122.652 120.400 -0.061 0.000 2.365 86 D HA 0.036 4.676 4.640 0.000 0.000 0.237 86 D C -0.612 175.705 176.300 0.029 0.000 1.190 86 D CA 0.001 54.014 54.000 0.023 0.000 0.867 86 D CB 0.535 41.337 40.800 0.004 0.000 1.050 86 D HN -0.099 nan 8.370 nan 0.000 0.491 87 K N 2.704 123.169 120.400 0.108 0.000 2.297 87 K HA 0.094 4.414 4.320 0.000 0.000 0.286 87 K C 0.412 177.105 176.600 0.154 0.000 1.053 87 K CA -0.475 55.889 56.287 0.127 0.000 0.940 87 K CB 1.370 33.968 32.500 0.164 0.000 1.019 87 K HN 0.158 nan 8.250 nan 0.000 0.475 88 S N 2.922 118.664 115.700 0.070 0.000 3.033 88 S HA -0.026 4.444 4.470 0.000 0.000 0.258 88 S C 1.275 175.869 174.600 -0.010 0.000 1.207 88 S CA -0.263 57.935 58.200 -0.003 0.000 1.248 88 S CB -0.864 62.329 63.200 -0.012 0.000 0.932 88 S HN 0.583 nan 8.310 nan 0.000 0.472 89 Y N -0.349 119.994 120.300 0.070 0.000 2.228 89 Y HA -0.184 4.366 4.550 0.000 0.000 0.285 89 Y C 1.652 177.660 175.900 0.179 0.000 1.178 89 Y CA 1.298 59.465 58.100 0.112 0.000 1.202 89 Y CB -0.462 38.047 38.460 0.082 0.000 0.974 89 Y HN 0.424 nan 8.280 nan 0.000 0.527 90 L N 0.468 121.406 121.223 -0.475 0.000 2.249 90 L HA 0.038 4.378 4.340 0.000 0.000 0.207 90 L C 2.257 179.139 176.870 0.020 0.000 1.090 90 L CA 1.171 55.906 54.840 -0.176 0.000 0.802 90 L CB -0.690 41.125 42.059 -0.405 0.000 0.947 90 L HN 0.276 nan 8.230 nan 0.000 0.453 91 E N 0.413 120.576 120.200 -0.061 0.000 2.082 91 E HA -0.271 4.079 4.350 0.000 0.000 0.215 91 E C -0.632 175.965 176.600 -0.005 0.000 1.048 91 E CA 2.475 58.859 56.400 -0.027 0.000 0.869 91 E CB -1.181 28.497 29.700 -0.038 0.000 0.773 91 E HN 0.438 nan 8.360 nan 0.000 0.466 92 P HA -0.188 nan 4.420 nan 0.000 0.216 92 P C 1.041 178.235 177.300 -0.177 0.000 1.150 92 P CA 1.634 64.653 63.100 -0.135 0.000 0.837 92 P CB -0.269 31.297 31.700 -0.223 0.000 0.786 93 Y N -0.363 119.940 120.300 0.005 0.000 2.181 93 Y HA -0.107 4.443 4.550 0.000 0.000 0.288 93 Y C 2.833 178.732 175.900 -0.001 0.000 1.146 93 Y CA 0.792 58.899 58.100 0.011 0.000 1.164 93 Y CB -1.267 37.211 38.460 0.029 0.000 0.982 93 Y HN -0.162 nan 8.280 nan 0.000 0.515 94 L N 0.404 121.708 121.223 0.135 0.000 2.083 94 L HA -0.236 4.104 4.340 0.000 0.000 0.209 94 L C 2.526 179.414 176.870 0.030 0.000 1.083 94 L CA 1.607 56.485 54.840 0.063 0.000 0.752 94 L CB -0.353 41.722 42.059 0.026 0.000 0.899 94 L HN 0.268 nan 8.230 nan 0.000 0.433 95 K N -0.044 120.362 120.400 0.010 0.000 2.097 95 K HA -0.259 4.061 4.320 0.000 0.000 0.205 95 K C 1.921 178.521 176.600 -0.001 0.000 1.050 95 K CA 1.574 57.860 56.287 -0.002 0.000 0.938 95 K CB 0.124 32.614 32.500 -0.017 0.000 0.718 95 K HN 0.156 nan 8.250 nan 0.000 0.442 96 E N 0.604 120.800 120.200 -0.007 0.000 2.106 96 E HA -0.108 4.242 4.350 0.000 0.000 0.192 96 E C 1.783 178.392 176.600 0.016 0.000 0.984 96 E CA 1.081 57.477 56.400 -0.006 0.000 0.806 96 E CB -0.153 29.530 29.700 -0.028 0.000 0.750 96 E HN 0.077 nan 8.360 nan 0.000 0.458 97 V N 0.610 120.543 119.914 0.033 0.000 2.515 97 V HA -0.188 3.932 4.120 0.000 0.000 0.250 97 V C 2.328 178.435 176.094 0.022 0.000 1.058 97 V CA 1.532 63.852 62.300 0.033 0.000 1.064 97 V CB -0.378 31.471 31.823 0.045 0.000 0.675 97 V HN 0.306 nan 8.190 nan 0.000 0.461 98 I N -0.702 119.880 120.570 0.020 0.000 2.315 98 I HA -0.204 3.966 4.170 0.000 0.000 0.248 98 I C 2.747 178.875 176.117 0.019 0.000 1.117 98 I CA 1.387 62.697 61.300 0.017 0.000 1.404 98 I CB -0.359 37.649 38.000 0.014 0.000 1.071 98 I HN 0.195 nan 8.210 nan 0.000 0.419 99 R N 0.922 121.432 120.500 0.017 0.000 2.073 99 R HA -0.195 4.145 4.340 0.000 0.000 0.234 99 R C 2.222 178.537 176.300 0.026 0.000 1.134 99 R CA 1.909 58.021 56.100 0.020 0.000 0.952 99 R CB -0.375 29.933 30.300 0.013 0.000 0.850 99 R HN 0.558 nan 8.270 nan 0.000 0.433 100 E N 0.511 120.723 120.200 0.020 0.000 2.153 100 E HA -0.230 4.120 4.350 0.000 0.000 0.194 100 E C 2.068 178.680 176.600 0.021 0.000 0.988 100 E CA 0.814 57.224 56.400 0.017 0.000 0.811 100 E CB -0.289 29.414 29.700 0.005 0.000 0.746 100 E HN 0.231 nan 8.360 nan 0.000 0.466 101 R N 1.434 121.947 120.500 0.022 0.000 2.075 101 R HA -0.074 4.266 4.340 0.000 0.000 0.232 101 R C 2.204 178.527 176.300 0.038 0.000 1.126 101 R CA 1.119 57.233 56.100 0.025 0.000 0.963 101 R CB 0.030 30.342 30.300 0.020 0.000 0.858 101 R HN 0.016 nan 8.270 nan 0.000 0.435 102 K N 0.556 120.980 120.400 0.039 0.000 2.147 102 K HA -0.202 4.118 4.320 0.000 0.000 0.205 102 K C 1.929 178.574 176.600 0.075 0.000 1.049 102 K CA 1.445 57.761 56.287 0.048 0.000 0.936 102 K CB -0.068 32.455 32.500 0.038 0.000 0.722 102 K HN 0.396 nan 8.250 nan 0.000 0.446 103 E N 1.028 121.279 120.200 0.085 0.000 2.047 103 E HA -0.173 4.177 4.350 0.000 0.000 0.191 103 E C 2.039 178.760 176.600 0.203 0.000 0.987 103 E CA 0.890 57.378 56.400 0.147 0.000 0.799 103 E CB 0.138 29.910 29.700 0.119 0.000 0.752 103 E HN 0.164 nan 8.360 nan 0.000 0.449 104 R N 0.437 121.001 120.500 0.106 0.000 2.094 104 R HA -0.203 4.137 4.340 0.000 0.000 0.239 104 R C 2.395 178.785 176.300 0.149 0.000 1.137 104 R CA 2.103 58.260 56.100 0.095 0.000 0.943 104 R CB -0.245 30.076 30.300 0.034 0.000 0.850 104 R HN 0.284 nan 8.270 nan 0.000 0.433 105 E N -0.105 120.158 120.200 0.106 0.000 2.118 105 E HA -0.230 4.120 4.350 0.000 0.000 0.195 105 E C 1.865 178.526 176.600 0.101 0.000 0.992 105 E CA 1.198 57.652 56.400 0.090 0.000 0.804 105 E CB 0.015 29.750 29.700 0.059 0.000 0.741 105 E HN 0.209 nan 8.360 nan 0.000 0.458 106 E N -0.551 119.719 120.200 0.117 0.000 2.268 106 E HA -0.147 4.204 4.350 0.000 0.000 0.195 106 E C 1.179 177.813 176.600 0.056 0.000 0.995 106 E CA 0.818 57.259 56.400 0.069 0.000 0.836 106 E CB -0.080 29.655 29.700 0.057 0.000 0.763 106 E HN 0.323 nan 8.360 nan 0.000 0.491 107 W N -0.131 121.170 121.300 0.001 0.000 2.476 107 W HA 0.169 4.829 4.660 0.000 0.000 0.281 107 W C 2.129 178.649 176.519 0.001 0.000 1.230 107 W CA 1.096 58.442 57.345 0.001 0.000 1.287 107 W CB -0.255 29.206 29.460 0.001 0.000 1.108 107 W HN 0.074 nan 8.180 nan 0.000 0.567 108 A N -0.156 122.797 122.820 0.221 0.000 2.172 108 A HA -0.125 4.195 4.320 0.000 0.000 0.216 108 A C 1.768 179.393 177.584 0.069 0.000 1.154 108 A CA 1.222 53.338 52.037 0.132 0.000 0.701 108 A CB -0.437 18.622 19.000 0.099 0.000 0.789 108 A HN 0.299 nan 8.150 nan 0.000 0.465 109 K N 0.318 120.741 120.400 0.039 0.000 2.243 109 K HA -0.015 4.305 4.320 0.000 0.000 0.201 109 K C 0.703 177.289 176.600 -0.023 0.000 1.051 109 K CA 0.755 57.043 56.287 0.002 0.000 0.970 109 K CB 0.057 32.549 32.500 -0.014 0.000 0.755 109 K HN 0.695 nan 8.250 nan 0.000 0.465 110 K N 0.000 120.369 120.400 -0.052 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 110 K CB 0.000 32.397 32.500 -0.172 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543