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 1iv9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYEEN DATA SEQUENCE GFREIKGYEY QLYVYASDKL FRADISEDYK TRGRKLLRFN GPVPPP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.879 174.900 -0.035 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 2 E N -0.531 119.564 120.200 -0.174 0.000 2.234 2 E HA 0.518 4.871 4.350 0.006 0.000 0.266 2 E C -1.734 174.713 176.600 -0.255 0.000 0.877 2 E CA -0.667 55.699 56.400 -0.057 0.000 0.758 2 E CB 2.112 31.873 29.700 0.103 0.000 1.170 2 E HN 0.384 nan 8.360 nan 0.000 0.415 3 W N 2.438 123.759 121.300 0.035 0.000 2.761 3 W HA 0.359 5.021 4.660 0.004 0.000 0.340 3 W C -0.142 176.389 176.519 0.021 0.000 1.072 3 W CA -0.441 56.916 57.345 0.020 0.000 1.215 3 W CB 1.484 30.956 29.460 0.021 0.000 1.420 3 W HN 0.390 nan 8.180 nan 0.000 0.519 4 E N 1.289 121.646 120.200 0.261 0.000 2.430 4 E HA 0.570 4.924 4.350 0.006 0.000 0.279 4 E C -1.344 175.353 176.600 0.161 0.000 1.003 4 E CA -0.952 55.547 56.400 0.164 0.000 0.801 4 E CB 1.864 31.618 29.700 0.090 0.000 1.313 4 E HN 0.292 nan 8.360 nan 0.000 0.459 5 I N 2.500 123.143 120.570 0.121 0.000 2.353 5 I HA 0.389 4.563 4.170 0.006 0.000 0.293 5 I C 0.347 176.522 176.117 0.098 0.000 0.992 5 I CA -0.931 60.438 61.300 0.115 0.000 1.268 5 I CB 0.805 38.859 38.000 0.090 0.000 1.387 5 I HN 0.556 nan 8.210 nan 0.000 0.478 6 I N 1.479 122.120 120.570 0.118 0.000 2.846 6 I HA 0.599 4.773 4.170 0.006 0.000 0.307 6 I C -0.558 175.622 176.117 0.105 0.000 1.053 6 I CA -0.707 60.654 61.300 0.102 0.000 1.050 6 I CB 2.135 40.210 38.000 0.125 0.000 1.239 6 I HN 0.383 nan 8.210 nan 0.000 0.439 7 D N 2.416 122.867 120.400 0.084 0.000 2.425 7 D HA 0.413 5.057 4.640 0.006 0.000 0.274 7 D C 0.377 176.738 176.300 0.102 0.000 1.242 7 D CA -0.286 53.764 54.000 0.082 0.000 1.060 7 D CB 0.884 41.720 40.800 0.059 0.000 1.112 7 D HN 0.650 nan 8.370 nan 0.000 0.561 8 I N -1.644 118.982 120.570 0.093 0.000 3.399 8 I HA 0.526 4.699 4.170 0.006 0.000 0.345 8 I C 0.658 176.837 176.117 0.102 0.000 1.512 8 I CA -0.845 60.520 61.300 0.107 0.000 1.047 8 I CB 0.493 38.557 38.000 0.106 0.000 1.552 8 I HN 0.150 nan 8.210 nan 0.000 0.494 9 G N 2.453 111.312 108.800 0.099 0.000 2.583 9 G HA2 0.236 4.199 3.960 0.006 0.000 0.275 9 G HA3 0.236 4.199 3.960 0.006 0.000 0.275 9 G C -1.231 173.736 174.900 0.111 0.000 1.342 9 G CA -0.644 44.513 45.100 0.094 0.000 1.030 9 G HN 0.212 nan 8.290 nan 0.000 0.520 10 P HA -0.175 nan 4.420 nan 0.000 0.216 10 P C 1.681 179.030 177.300 0.081 0.000 1.150 10 P CA 1.016 64.165 63.100 0.083 0.000 0.837 10 P CB -0.002 31.740 31.700 0.070 0.000 0.786 11 F N 1.344 121.273 119.950 -0.035 0.000 2.126 11 F HA -0.167 4.362 4.527 0.004 0.000 0.299 11 F C 2.033 177.770 175.800 -0.106 0.000 1.096 11 F CA 2.069 60.022 58.000 -0.078 0.000 1.255 11 F CB -1.003 37.947 39.000 -0.083 0.000 0.997 11 F HN -0.135 nan 8.300 nan 0.000 0.479 12 T N 0.134 114.755 114.554 0.112 0.000 2.857 12 T HA -0.144 4.210 4.350 0.006 0.000 0.266 12 T C 1.826 176.509 174.700 -0.028 0.000 1.048 12 T CA 1.118 63.225 62.100 0.011 0.000 1.139 12 T CB -0.169 68.775 68.868 0.128 0.000 0.874 12 T HN 0.252 nan 8.240 nan 0.000 0.455 13 Q N 1.271 121.090 119.800 0.031 0.000 2.167 13 Q HA 0.031 4.374 4.340 0.006 0.000 0.202 13 Q C 2.102 178.019 176.000 -0.138 0.000 0.970 13 Q CA 0.887 56.746 55.803 0.093 0.000 0.855 13 Q CB -0.427 28.410 28.738 0.165 0.000 0.911 13 Q HN 0.477 nan 8.270 nan 0.000 0.438 14 N N 0.451 119.027 118.700 -0.207 0.000 2.331 14 N HA -0.043 4.701 4.740 0.006 0.000 0.180 14 N C 1.902 177.216 175.510 -0.328 0.000 1.019 14 N CA 0.491 53.364 53.050 -0.294 0.000 0.881 14 N CB -0.060 38.272 38.487 -0.259 0.000 0.972 14 N HN 0.229 nan 8.380 nan 0.000 0.435 15 L N 0.308 121.301 121.223 -0.384 0.000 2.056 15 L HA -0.050 4.293 4.340 0.006 0.000 0.207 15 L C 2.423 179.234 176.870 -0.098 0.000 1.078 15 L CA 1.209 55.862 54.840 -0.312 0.000 0.749 15 L CB -0.732 41.059 42.059 -0.446 0.000 0.901 15 L HN 0.176 nan 8.230 nan 0.000 0.433 16 G N -0.157 108.576 108.800 -0.111 0.000 2.446 16 G HA2 -0.319 3.645 3.960 0.006 0.000 0.217 16 G HA3 -0.319 3.645 3.960 0.006 0.000 0.217 16 G C 1.653 176.370 174.900 -0.305 0.000 1.168 16 G CA 0.921 46.017 45.100 -0.007 0.000 0.771 16 G HN 0.289 nan 8.290 nan 0.000 0.551 17 K N -0.366 119.541 120.400 -0.823 0.000 2.097 17 K HA -0.104 4.220 4.320 0.006 0.000 0.206 17 K C 2.188 178.608 176.600 -0.299 0.000 1.049 17 K CA 1.179 56.958 56.287 -0.847 0.000 0.933 17 K CB -0.342 31.648 32.500 -0.850 0.000 0.717 17 K HN 0.269 nan 8.250 nan 0.000 0.442 18 F N 1.461 121.235 119.950 -0.294 0.000 2.091 18 F HA -0.227 4.303 4.527 0.005 0.000 0.299 18 F C 1.981 177.715 175.800 -0.111 0.000 1.103 18 F CA 1.800 59.691 58.000 -0.182 0.000 1.228 18 F CB -0.528 38.365 39.000 -0.178 0.000 0.984 18 F HN 0.100 nan 8.300 nan 0.000 0.477 19 A N -0.237 122.549 122.820 -0.056 0.000 1.898 19 A HA -0.081 4.242 4.320 0.006 0.000 0.216 19 A C 2.307 179.807 177.584 -0.140 0.000 1.181 19 A CA 1.791 53.799 52.037 -0.048 0.000 0.620 19 A CB -1.331 17.819 19.000 0.249 0.000 0.819 19 A HN 0.295 nan 8.150 nan 0.000 0.442 20 V N 0.551 120.429 119.914 -0.059 0.000 2.358 20 V HA -0.211 3.913 4.120 0.006 0.000 0.246 20 V C 2.155 178.093 176.094 -0.260 0.000 1.047 20 V CA 2.220 64.436 62.300 -0.141 0.000 1.035 20 V CB -0.759 31.108 31.823 0.073 0.000 0.658 20 V HN 0.484 nan 8.190 nan 0.000 0.452 21 D N -0.283 119.968 120.400 -0.248 0.000 2.123 21 D HA -0.152 4.492 4.640 0.006 0.000 0.196 21 D C 2.289 178.398 176.300 -0.319 0.000 0.992 21 D CA 1.079 54.930 54.000 -0.249 0.000 0.833 21 D CB -0.160 40.502 40.800 -0.229 0.000 0.954 21 D HN 0.381 nan 8.370 nan 0.000 0.455 22 E N 0.512 120.432 120.200 -0.467 0.000 2.051 22 E HA -0.188 4.166 4.350 0.006 0.000 0.192 22 E C 2.046 178.437 176.600 -0.348 0.000 0.991 22 E CA 0.817 56.949 56.400 -0.446 0.000 0.799 22 E CB -0.201 29.134 29.700 -0.608 0.000 0.748 22 E HN 0.276 nan 8.360 nan 0.000 0.449 23 E N 1.141 121.075 120.200 -0.443 0.000 2.110 23 E HA -0.139 4.214 4.350 0.006 0.000 0.193 23 E C 1.627 178.018 176.600 -0.349 0.000 0.988 23 E CA 0.994 57.088 56.400 -0.511 0.000 0.804 23 E CB -0.164 28.856 29.700 -1.133 0.000 0.745 23 E HN 0.082 nan 8.360 nan 0.000 0.458 24 N N 0.371 118.889 118.700 -0.303 0.000 2.364 24 N HA -0.108 4.636 4.740 0.006 0.000 0.183 24 N C 1.182 176.606 175.510 -0.142 0.000 1.022 24 N CA 0.803 53.738 53.050 -0.192 0.000 0.883 24 N CB -0.026 38.368 38.487 -0.155 0.000 0.965 24 N HN 0.257 nan 8.380 nan 0.000 0.438 25 K N 0.203 120.510 120.400 -0.155 0.000 2.217 25 K HA 0.085 4.409 4.320 0.006 0.000 0.202 25 K C 1.787 178.330 176.600 -0.095 0.000 1.051 25 K CA 0.538 56.757 56.287 -0.113 0.000 0.952 25 K CB 0.228 32.659 32.500 -0.115 0.000 0.736 25 K HN 0.209 nan 8.250 nan 0.000 0.453 26 I N -0.205 120.300 120.570 -0.109 0.000 2.400 26 I HA -0.057 4.117 4.170 0.006 0.000 0.248 26 I C 1.413 177.487 176.117 -0.071 0.000 1.109 26 I CA 0.984 62.234 61.300 -0.083 0.000 1.425 26 I CB -0.335 37.614 38.000 -0.085 0.000 1.094 26 I HN 0.375 nan 8.210 nan 0.000 0.425 27 G N 1.037 109.792 108.800 -0.075 0.000 2.143 27 G HA2 -0.301 3.663 3.960 0.006 0.000 0.248 27 G HA3 -0.301 3.663 3.960 0.006 0.000 0.248 27 G C 0.749 175.616 174.900 -0.055 0.000 0.991 27 G CA 0.557 45.624 45.100 -0.055 0.000 0.689 27 G HN 0.404 nan 8.290 nan 0.000 0.522 28 Q N -1.535 118.218 119.800 -0.078 0.000 2.187 28 Q HA 0.145 4.488 4.340 0.006 0.000 0.199 28 Q C 0.603 176.465 176.000 -0.231 0.000 0.957 28 Q CA 0.773 56.484 55.803 -0.154 0.000 0.857 28 Q CB 0.165 28.783 28.738 -0.199 0.000 0.929 28 Q HN 0.678 nan 8.270 nan 0.000 0.453 29 Y N -0.192 120.073 120.300 -0.058 0.000 2.335 29 Y HA 0.386 4.940 4.550 0.007 0.000 0.323 29 Y C 1.039 176.918 175.900 -0.035 0.000 1.224 29 Y CA -0.654 57.430 58.100 -0.027 0.000 1.241 29 Y CB 0.715 39.128 38.460 -0.077 0.000 1.235 29 Y HN -0.017 nan 8.280 nan 0.000 0.492 30 G N 1.422 110.327 108.800 0.175 0.000 2.630 30 G HA2 0.061 4.024 3.960 0.006 0.000 0.236 30 G HA3 0.061 4.024 3.960 0.006 0.000 0.236 30 G C -0.307 174.635 174.900 0.072 0.000 1.248 30 G CA -0.680 44.480 45.100 0.099 0.000 0.844 30 G HN 0.721 nan 8.290 nan 0.000 0.588 31 R N -0.161 120.359 120.500 0.034 0.000 2.537 31 R HA 0.134 4.478 4.340 0.006 0.000 0.281 31 R C -0.239 176.069 176.300 0.015 0.000 0.988 31 R CA 0.312 56.416 56.100 0.007 0.000 1.077 31 R CB -0.050 30.254 30.300 0.006 0.000 0.932 31 R HN 0.355 nan 8.270 nan 0.000 0.409 32 L N 3.565 124.775 121.223 -0.022 0.000 2.329 32 L HA 0.385 4.729 4.340 0.006 0.000 0.279 32 L C -0.274 176.614 176.870 0.031 0.000 1.014 32 L CA -0.688 54.149 54.840 -0.004 0.000 0.814 32 L CB 2.377 44.371 42.059 -0.108 0.000 1.257 32 L HN 0.667 nan 8.230 nan 0.000 0.424 33 T N 2.821 117.418 114.554 0.073 0.000 2.756 33 T HA 0.286 4.639 4.350 0.006 0.000 0.290 33 T C -0.368 174.418 174.700 0.142 0.000 0.985 33 T CA -0.285 61.871 62.100 0.093 0.000 0.955 33 T CB 0.366 69.274 68.868 0.067 0.000 0.930 33 T HN 0.250 nan 8.240 nan 0.000 0.451 34 F N 4.021 123.993 119.950 0.037 0.000 2.602 34 F HA 0.065 4.594 4.527 0.004 0.000 0.385 34 F C 0.972 176.819 175.800 0.078 0.000 1.063 34 F CA 0.608 58.647 58.000 0.064 0.000 1.233 34 F CB 0.372 39.396 39.000 0.041 0.000 1.067 34 F HN 0.657 nan 8.300 nan 0.000 0.564 35 N N 3.528 121.774 118.700 -0.756 0.000 2.622 35 N HA 0.180 4.923 4.740 0.006 0.000 0.213 35 N C -0.862 174.094 175.510 -0.923 0.000 1.037 35 N CA -0.399 52.301 53.050 -0.584 0.000 0.999 35 N CB 0.185 38.531 38.487 -0.235 0.000 1.342 35 N HN 0.506 nan 8.380 nan 0.000 0.465 36 K N 0.124 119.985 120.400 -0.900 0.000 2.660 36 K HA 0.288 4.611 4.320 0.006 0.000 0.285 36 K C -2.048 174.537 176.600 -0.025 0.000 0.997 36 K CA -0.446 55.571 56.287 -0.450 0.000 0.861 36 K CB 1.521 33.945 32.500 -0.128 0.000 1.469 36 K HN -0.195 nan 8.250 nan 0.000 0.395 37 V N 4.145 124.195 119.914 0.227 0.000 2.567 37 V HA 0.452 4.575 4.120 0.006 0.000 0.289 37 V C 0.367 176.568 176.094 0.178 0.000 1.049 37 V CA -0.553 61.889 62.300 0.236 0.000 0.969 37 V CB 0.926 32.905 31.823 0.260 0.000 0.995 37 V HN 0.643 nan 8.190 nan 0.000 0.471 38 I N 1.576 122.248 120.570 0.171 0.000 3.023 38 I HA 0.693 4.867 4.170 0.006 0.000 0.312 38 I C 0.122 176.306 176.117 0.113 0.000 1.056 38 I CA -1.281 60.097 61.300 0.131 0.000 1.033 38 I CB 1.538 39.610 38.000 0.119 0.000 1.233 38 I HN 0.398 nan 8.210 nan 0.000 0.462 39 R N 1.761 122.301 120.500 0.067 0.000 2.641 39 R HA 0.386 4.729 4.340 0.006 0.000 0.269 39 R C -2.306 173.987 176.300 -0.013 0.000 1.074 39 R CA -1.189 54.945 56.100 0.056 0.000 1.133 39 R CB -0.026 30.294 30.300 0.033 0.000 1.029 39 R HN 0.520 nan 8.270 nan 0.000 0.488 40 P HA 0.191 nan 4.420 nan 0.000 0.290 40 P C -1.029 176.396 177.300 0.210 0.000 1.283 40 P CA -0.657 62.511 63.100 0.113 0.000 0.869 40 P CB 1.364 33.120 31.700 0.093 0.000 1.100 41 C N 4.304 123.713 119.300 0.182 0.000 2.345 41 C HA 0.680 5.144 4.460 0.006 0.000 0.323 41 C C -0.123 174.992 174.990 0.209 0.000 1.276 41 C CA -0.586 58.554 59.018 0.205 0.000 1.543 41 C CB -0.769 27.087 27.740 0.194 0.000 2.211 41 C HN 0.501 nan 8.230 nan 0.000 0.493 42 M N 5.384 125.122 119.600 0.230 0.000 2.404 42 M HA 0.453 4.936 4.480 0.006 0.000 0.338 42 M C -0.530 175.939 176.300 0.280 0.000 1.150 42 M CA -0.278 55.179 55.300 0.262 0.000 1.016 42 M CB 1.867 34.638 32.600 0.285 0.000 1.672 42 M HN 0.659 nan 8.290 nan 0.000 0.448 43 K N 3.193 123.723 120.400 0.217 0.000 2.463 43 K HA 0.410 4.733 4.320 0.006 0.000 0.255 43 K C -1.507 175.024 176.600 -0.115 0.000 0.942 43 K CA -0.638 55.646 56.287 -0.005 0.000 0.814 43 K CB 1.964 34.444 32.500 -0.034 0.000 1.122 43 K HN 0.704 nan 8.250 nan 0.000 0.425 44 K N 2.939 123.125 120.400 -0.357 0.000 2.244 44 K HA 0.283 4.606 4.320 0.006 0.000 0.260 44 K C -1.203 175.123 176.600 -0.457 0.000 0.951 44 K CA -0.432 55.424 56.287 -0.719 0.000 0.826 44 K CB 1.782 33.456 32.500 -1.377 0.000 1.108 44 K HN 0.537 nan 8.250 nan 0.000 0.433 45 T N 5.006 119.310 114.554 -0.417 0.000 2.767 45 T HA 0.394 4.748 4.350 0.006 0.000 0.284 45 T C -0.080 174.257 174.700 -0.604 0.000 0.973 45 T CA -0.471 61.381 62.100 -0.413 0.000 0.996 45 T CB 0.305 68.951 68.868 -0.371 0.000 0.927 45 T HN 0.446 nan 8.240 nan 0.000 0.456 46 I N 3.879 124.068 120.570 -0.634 0.000 2.321 46 I HA 0.365 4.539 4.170 0.006 0.000 0.291 46 I C -0.694 175.079 176.117 -0.573 0.000 0.998 46 I CA -0.841 60.174 61.300 -0.476 0.000 1.227 46 I CB 0.875 38.674 38.000 -0.335 0.000 1.368 46 I HN 0.578 nan 8.210 nan 0.000 0.466 47 Y N 4.470 124.633 120.300 -0.228 0.000 2.387 47 Y HA 0.270 4.823 4.550 0.006 0.000 0.330 47 Y C 0.771 176.580 175.900 -0.151 0.000 1.133 47 Y CA -0.825 57.148 58.100 -0.211 0.000 1.152 47 Y CB 0.881 39.231 38.460 -0.182 0.000 1.215 47 Y HN 0.447 nan 8.280 nan 0.000 0.466 48 E N 1.664 121.876 120.200 0.019 0.000 2.437 48 E HA -0.133 4.221 4.350 0.006 0.000 0.263 48 E C 0.862 177.479 176.600 0.028 0.000 1.030 48 E CA 0.116 56.519 56.400 0.004 0.000 0.934 48 E CB 0.686 30.386 29.700 -0.000 0.000 0.943 48 E HN 0.865 nan 8.360 nan 0.000 0.444 49 E N 2.350 122.558 120.200 0.014 0.000 2.058 49 E HA -0.228 4.126 4.350 0.006 0.000 0.194 49 E C 0.353 176.966 176.600 0.021 0.000 0.997 49 E CA 1.032 57.442 56.400 0.017 0.000 0.801 49 E CB 0.202 29.908 29.700 0.010 0.000 0.746 49 E HN 0.316 nan 8.360 nan 0.000 0.450 50 N N -0.424 118.289 118.700 0.022 0.000 2.405 50 N HA 0.452 5.195 4.740 0.006 0.000 0.299 50 N C -0.815 174.720 175.510 0.041 0.000 1.075 50 N CA 0.759 53.826 53.050 0.028 0.000 0.884 50 N CB 1.929 40.428 38.487 0.021 0.000 1.194 50 N HN 0.362 nan 8.380 nan 0.000 0.491 51 G N 0.774 109.610 108.800 0.060 0.000 2.423 51 G HA2 0.055 4.019 3.960 0.006 0.000 0.684 51 G HA3 0.055 4.019 3.960 0.006 0.000 0.684 51 G C -1.912 173.079 174.900 0.151 0.000 1.309 51 G CA -0.903 44.251 45.100 0.090 0.000 0.950 51 G HN 0.487 nan 8.290 nan 0.000 0.587 52 F N 2.152 122.083 119.950 -0.032 0.000 2.427 52 F HA 0.702 5.233 4.527 0.007 0.000 0.348 52 F C 1.425 177.192 175.800 -0.056 0.000 1.125 52 F CA -0.913 57.052 58.000 -0.059 0.000 0.989 52 F CB 0.804 39.777 39.000 -0.046 0.000 1.165 52 F HN 0.774 nan 8.300 nan 0.000 0.442 53 R N 2.467 122.678 120.500 -0.481 0.000 3.627 53 R HA -0.182 4.162 4.340 0.006 0.000 0.281 53 R C -0.750 175.510 176.300 -0.067 0.000 1.140 53 R CA 0.682 56.514 56.100 -0.446 0.000 0.761 53 R CB -1.544 28.340 30.300 -0.693 0.000 1.181 53 R HN 0.575 nan 8.270 nan 0.000 0.472 54 E N 1.102 121.309 120.200 0.011 0.000 2.152 54 E HA 0.182 4.535 4.350 0.006 0.000 0.285 54 E C 0.500 177.051 176.600 -0.082 0.000 1.043 54 E CA -0.326 56.066 56.400 -0.012 0.000 0.839 54 E CB 0.611 30.315 29.700 0.008 0.000 1.069 54 E HN 0.246 nan 8.360 nan 0.000 0.399 55 I N 3.251 123.597 120.570 -0.373 0.000 2.471 55 I HA -0.027 4.147 4.170 0.006 0.000 0.286 55 I C 1.821 177.575 176.117 -0.606 0.000 1.079 55 I CA 0.279 61.099 61.300 -0.799 0.000 1.398 55 I CB 0.769 37.861 38.000 -1.512 0.000 1.403 55 I HN 0.364 nan 8.210 nan 0.000 0.530 56 K N 4.558 124.672 120.400 -0.477 0.000 2.168 56 K HA 0.227 4.551 4.320 0.006 0.000 0.201 56 K C 0.680 177.103 176.600 -0.295 0.000 1.049 56 K CA 0.704 56.829 56.287 -0.269 0.000 0.974 56 K CB 0.429 32.808 32.500 -0.202 0.000 0.792 56 K HN 0.902 nan 8.250 nan 0.000 0.463 57 G N -1.260 107.228 108.800 -0.521 0.000 2.340 57 G HA2 0.323 4.286 3.960 0.006 0.000 0.299 57 G HA3 0.323 4.286 3.960 0.006 0.000 0.299 57 G C -1.938 172.523 174.900 -0.733 0.000 1.291 57 G CA -0.866 43.934 45.100 -0.500 0.000 0.841 57 G HN 0.094 nan 8.290 nan 0.000 0.500 58 Y N -0.585 119.594 120.300 -0.203 0.000 2.605 58 Y HA 0.775 5.330 4.550 0.008 0.000 0.343 58 Y C 0.049 175.740 175.900 -0.348 0.000 1.036 58 Y CA -0.822 57.060 58.100 -0.364 0.000 1.065 58 Y CB 2.768 40.947 38.460 -0.468 0.000 1.288 58 Y HN 0.624 nan 8.280 nan 0.000 0.481 59 E N 0.515 120.544 120.200 -0.286 0.000 2.314 59 E HA 0.471 4.825 4.350 0.006 0.000 0.272 59 E C -2.178 174.263 176.600 -0.266 0.000 0.884 59 E CA -0.762 55.533 56.400 -0.175 0.000 0.753 59 E CB 1.691 31.329 29.700 -0.104 0.000 1.213 59 E HN 0.571 nan 8.360 nan 0.000 0.432 60 Y N 1.275 121.627 120.300 0.086 0.000 2.376 60 Y HA 0.305 4.858 4.550 0.006 0.000 0.340 60 Y C -0.332 175.627 175.900 0.099 0.000 0.965 60 Y CA -0.805 57.355 58.100 0.098 0.000 1.078 60 Y CB 2.109 40.618 38.460 0.082 0.000 1.193 60 Y HN 0.305 nan 8.280 nan 0.000 0.452 61 Q N 3.769 123.722 119.800 0.254 0.000 2.348 61 Q HA 0.558 4.902 4.340 0.006 0.000 0.265 61 Q C -1.506 174.545 176.000 0.084 0.000 0.998 61 Q CA -0.883 54.999 55.803 0.132 0.000 0.831 61 Q CB 1.959 30.761 28.738 0.107 0.000 1.251 61 Q HN 0.450 nan 8.270 nan 0.000 0.456 62 L N 1.994 123.219 121.223 0.003 0.000 2.333 62 L HA 0.466 4.809 4.340 0.006 0.000 0.269 62 L C -1.072 175.686 176.870 -0.186 0.000 1.010 62 L CA -0.665 54.175 54.840 -0.001 0.000 0.818 62 L CB 1.019 43.114 42.059 0.060 0.000 1.306 62 L HN 0.493 nan 8.230 nan 0.000 0.430 63 Y N 1.413 121.707 120.300 -0.010 0.000 2.342 63 Y HA 0.630 5.184 4.550 0.006 0.000 0.338 63 Y C -0.392 175.462 175.900 -0.077 0.000 0.965 63 Y CA -0.632 57.416 58.100 -0.088 0.000 1.159 63 Y CB 1.647 40.046 38.460 -0.101 0.000 1.157 63 Y HN 0.169 nan 8.280 nan 0.000 0.486 64 V N 4.463 124.382 119.914 0.009 0.000 2.531 64 V HA 0.304 4.428 4.120 0.006 0.000 0.301 64 V C -0.965 175.146 176.094 0.029 0.000 1.034 64 V CA -1.497 60.852 62.300 0.082 0.000 0.865 64 V CB 1.332 33.259 31.823 0.173 0.000 0.995 64 V HN 0.552 nan 8.190 nan 0.000 0.424 65 Y N 2.704 123.050 120.300 0.077 0.000 2.336 65 Y HA 0.648 5.201 4.550 0.005 0.000 0.335 65 Y C 0.570 176.488 175.900 0.029 0.000 1.046 65 Y CA -0.032 58.090 58.100 0.036 0.000 1.198 65 Y CB 1.556 39.978 38.460 -0.064 0.000 1.182 65 Y HN 0.802 nan 8.280 nan 0.000 0.502 66 A N 1.697 124.732 122.820 0.359 0.000 2.459 66 A HA 0.540 4.864 4.320 0.006 0.000 0.296 66 A C 0.122 177.885 177.584 0.298 0.000 1.039 66 A CA -0.738 51.461 52.037 0.270 0.000 0.698 66 A CB 0.826 19.987 19.000 0.269 0.000 1.261 66 A HN 0.768 nan 8.150 nan 0.000 0.405 67 S N 1.768 117.570 115.700 0.170 0.000 3.549 67 S HA -0.176 4.298 4.470 0.006 0.000 0.366 67 S C 0.206 174.894 174.600 0.147 0.000 1.012 67 S CA 1.554 59.839 58.200 0.141 0.000 1.141 67 S CB -1.318 61.978 63.200 0.159 0.000 0.910 67 S HN 1.276 nan 8.310 nan 0.000 0.471 68 D N -1.034 119.442 120.400 0.127 0.000 3.059 68 D HA -0.154 4.489 4.640 0.006 0.000 0.220 68 D C 0.124 176.528 176.300 0.174 0.000 1.169 68 D CA 1.887 55.945 54.000 0.096 0.000 0.902 68 D CB -0.388 40.431 40.800 0.032 0.000 1.116 68 D HN 0.657 nan 8.370 nan 0.000 0.417 69 K N -0.202 120.337 120.400 0.232 0.000 2.395 69 K HA 0.591 4.915 4.320 0.006 0.000 0.247 69 K C -0.443 176.067 176.600 -0.151 0.000 0.973 69 K CA -0.918 55.383 56.287 0.023 0.000 0.828 69 K CB 2.624 35.041 32.500 -0.139 0.000 1.272 69 K HN -0.014 nan 8.250 nan 0.000 0.439 70 L N 2.822 123.764 121.223 -0.468 0.000 2.282 70 L HA 0.484 4.827 4.340 0.006 0.000 0.288 70 L C -1.412 175.038 176.870 -0.700 0.000 1.033 70 L CA -0.532 53.924 54.840 -0.640 0.000 0.807 70 L CB 0.318 42.009 42.059 -0.613 0.000 1.209 70 L HN 0.482 nan 8.230 nan 0.000 0.423 71 F N 3.430 123.188 119.950 -0.320 0.000 2.618 71 F HA 0.617 5.147 4.527 0.005 0.000 0.332 71 F C 0.043 175.549 175.800 -0.491 0.000 1.061 71 F CA -0.989 56.749 58.000 -0.437 0.000 0.974 71 F CB 1.209 39.745 39.000 -0.773 0.000 1.310 71 F HN 0.257 nan 8.300 nan 0.000 0.491 72 R N 1.222 121.523 120.500 -0.333 0.000 2.387 72 R HA 0.804 5.147 4.340 0.006 0.000 0.314 72 R C -1.174 174.873 176.300 -0.421 0.000 0.958 72 R CA -0.781 55.066 56.100 -0.420 0.000 0.846 72 R CB 1.668 31.745 30.300 -0.373 0.000 1.147 72 R HN 0.790 nan 8.270 nan 0.000 0.447 73 A N 2.967 125.594 122.820 -0.321 0.000 2.371 73 A HA 0.533 4.856 4.320 0.006 0.000 0.311 73 A C -1.133 176.445 177.584 -0.009 0.000 1.068 73 A CA -0.793 51.144 52.037 -0.166 0.000 0.744 73 A CB 1.331 20.290 19.000 -0.068 0.000 1.239 73 A HN 0.525 nan 8.150 nan 0.000 0.435 74 D N 1.403 121.845 120.400 0.070 0.000 2.278 74 D HA 0.622 5.266 4.640 0.006 0.000 0.245 74 D C -0.764 175.641 176.300 0.175 0.000 1.052 74 D CA 0.243 54.313 54.000 0.116 0.000 0.834 74 D CB 1.816 42.675 40.800 0.098 0.000 1.194 74 D HN 0.420 nan 8.370 nan 0.000 0.481 75 I N 1.026 121.727 120.570 0.218 0.000 2.545 75 I HA 0.211 4.385 4.170 0.006 0.000 0.292 75 I C 0.126 176.381 176.117 0.231 0.000 1.040 75 I CA -0.693 60.758 61.300 0.251 0.000 1.068 75 I CB 2.012 40.168 38.000 0.259 0.000 1.251 75 I HN 0.260 nan 8.210 nan 0.000 0.424 76 S N 3.858 119.658 115.700 0.167 0.000 2.608 76 S HA 0.641 5.115 4.470 0.006 0.000 0.291 76 S C -0.717 173.953 174.600 0.117 0.000 1.146 76 S CA -0.671 57.599 58.200 0.118 0.000 1.043 76 S CB 2.138 65.377 63.200 0.064 0.000 1.037 76 S HN 0.684 nan 8.310 nan 0.000 0.520 77 E N 0.743 121.026 120.200 0.140 0.000 2.260 77 E HA 0.247 4.600 4.350 0.006 0.000 0.266 77 E C -1.772 174.893 176.600 0.108 0.000 0.887 77 E CA -0.498 55.997 56.400 0.158 0.000 0.777 77 E CB 1.446 31.371 29.700 0.375 0.000 1.205 77 E HN 0.755 nan 8.360 nan 0.000 0.414 78 D N 2.746 123.180 120.400 0.057 0.000 2.424 78 D HA -0.069 4.574 4.640 0.006 0.000 0.244 78 D C 0.452 176.791 176.300 0.065 0.000 1.134 78 D CA 0.193 54.210 54.000 0.027 0.000 0.881 78 D CB 0.640 41.449 40.800 0.014 0.000 1.191 78 D HN 0.482 nan 8.370 nan 0.000 0.445 79 Y N 3.804 124.019 120.300 -0.142 0.000 2.263 79 Y HA -0.033 4.520 4.550 0.005 0.000 0.292 79 Y C 1.680 177.546 175.900 -0.057 0.000 1.130 79 Y CA 1.501 59.515 58.100 -0.143 0.000 1.179 79 Y CB 0.164 38.458 38.460 -0.277 0.000 0.998 79 Y HN 0.432 nan 8.280 nan 0.000 0.532 80 K N -1.098 119.264 120.400 -0.063 0.000 2.031 80 K HA -0.075 4.249 4.320 0.006 0.000 0.205 80 K C 1.798 178.326 176.600 -0.120 0.000 1.049 80 K CA 1.887 58.088 56.287 -0.143 0.000 0.939 80 K CB -0.189 32.282 32.500 -0.047 0.000 0.717 80 K HN 0.432 nan 8.250 nan 0.000 0.438 81 T N -2.465 112.053 114.554 -0.060 0.000 3.023 81 T HA 0.173 4.527 4.350 0.006 0.000 0.253 81 T C 0.268 174.952 174.700 -0.027 0.000 1.038 81 T CA -0.469 61.605 62.100 -0.043 0.000 0.962 81 T CB 0.429 69.282 68.868 -0.025 0.000 1.018 81 T HN -0.009 nan 8.240 nan 0.000 0.521 82 R N 0.587 121.082 120.500 -0.008 0.000 3.770 82 R HA -0.086 4.257 4.340 0.006 0.000 0.305 82 R C 0.582 176.879 176.300 -0.004 0.000 1.184 82 R CA 0.528 56.643 56.100 0.026 0.000 0.823 82 R CB -2.792 27.525 30.300 0.028 0.000 1.285 82 R HN 0.716 nan 8.270 nan 0.000 0.499 83 G N 0.359 109.153 108.800 -0.011 0.000 2.483 83 G HA2 0.455 4.418 3.960 0.006 0.000 0.248 83 G HA3 0.455 4.418 3.960 0.006 0.000 0.248 83 G C -0.010 174.857 174.900 -0.055 0.000 1.248 83 G CA -0.522 44.560 45.100 -0.029 0.000 0.838 83 G HN 0.165 nan 8.290 nan 0.000 0.566 84 R N 0.576 120.997 120.500 -0.131 0.000 2.778 84 R HA 0.584 4.927 4.340 0.006 0.000 0.277 84 R C -0.515 175.779 176.300 -0.009 0.000 0.977 84 R CA -0.775 55.175 56.100 -0.249 0.000 0.950 84 R CB 2.352 32.106 30.300 -0.910 0.000 1.165 84 R HN 0.418 nan 8.270 nan 0.000 0.474 85 K N 1.685 122.154 120.400 0.115 0.000 2.468 85 K HA 0.287 4.610 4.320 0.006 0.000 0.252 85 K C -1.483 175.334 176.600 0.361 0.000 0.932 85 K CA -1.003 55.454 56.287 0.284 0.000 0.794 85 K CB 2.020 34.609 32.500 0.149 0.000 1.241 85 K HN 0.203 nan 8.250 nan 0.000 0.428 86 L N 5.210 126.640 121.223 0.346 0.000 2.361 86 L HA 0.177 4.521 4.340 0.006 0.000 0.278 86 L C 0.361 177.329 176.870 0.164 0.000 1.113 86 L CA 0.455 55.443 54.840 0.247 0.000 0.849 86 L CB 0.328 42.431 42.059 0.074 0.000 1.155 86 L HN 0.754 nan 8.230 nan 0.000 0.452 87 L N 4.507 125.826 121.223 0.160 0.000 2.168 87 L HA 0.243 4.587 4.340 0.006 0.000 0.203 87 L C 0.622 177.562 176.870 0.117 0.000 1.078 87 L CA 0.378 55.289 54.840 0.119 0.000 0.780 87 L CB -0.255 41.867 42.059 0.106 0.000 0.939 87 L HN 0.616 nan 8.230 nan 0.000 0.451 88 R N -1.128 119.456 120.500 0.141 0.000 2.692 88 R HA 0.481 4.825 4.340 0.006 0.000 0.269 88 R C -1.872 174.558 176.300 0.217 0.000 1.030 88 R CA -0.646 55.548 56.100 0.156 0.000 0.882 88 R CB 2.042 32.407 30.300 0.110 0.000 1.250 88 R HN -0.206 nan 8.270 nan 0.000 0.465 89 F N 1.541 121.525 119.950 0.057 0.000 2.787 89 F HA 0.490 5.021 4.527 0.006 0.000 0.340 89 F C -1.643 174.228 175.800 0.117 0.000 1.232 89 F CA -0.469 57.550 58.000 0.032 0.000 1.051 89 F CB 1.579 40.557 39.000 -0.037 0.000 1.330 89 F HN 0.438 nan 8.300 nan 0.000 0.522 90 N N 3.021 121.760 118.700 0.066 0.000 2.284 90 N HA 0.882 5.625 4.740 0.006 0.000 0.289 90 N C -0.390 175.238 175.510 0.196 0.000 1.179 90 N CA -0.199 52.983 53.050 0.220 0.000 0.774 90 N CB 2.251 40.803 38.487 0.110 0.000 1.548 90 N HN 0.994 nan 8.380 nan 0.000 0.473 91 G N 0.240 109.216 108.800 0.293 0.000 2.350 91 G HA2 0.137 4.101 3.960 0.006 0.000 0.282 91 G HA3 0.137 4.101 3.960 0.006 0.000 0.282 91 G C -3.180 171.795 174.900 0.125 0.000 1.314 91 G CA -0.808 44.338 45.100 0.077 0.000 0.915 91 G HN 0.414 nan 8.290 nan 0.000 0.499 92 P HA 0.488 nan 4.420 nan 0.000 0.272 92 P C 0.097 177.270 177.300 -0.211 0.000 1.223 92 P CA -0.325 62.511 63.100 -0.439 0.000 0.784 92 P CB 1.274 32.750 31.700 -0.374 0.000 0.923 93 V N -0.810 118.977 119.914 -0.213 0.000 3.019 93 V HA 0.725 4.848 4.120 0.006 0.000 0.317 93 V C -2.667 173.386 176.094 -0.068 0.000 1.094 93 V CA -2.905 59.341 62.300 -0.090 0.000 1.000 93 V CB 1.036 32.835 31.823 -0.040 0.000 1.060 93 V HN 0.309 nan 8.190 nan 0.000 0.443 94 P HA 0.328 nan 4.420 nan 0.000 0.271 94 P C -2.618 174.656 177.300 -0.043 0.000 1.216 94 P CA -0.886 62.197 63.100 -0.029 0.000 0.776 94 P CB -0.156 31.535 31.700 -0.014 0.000 0.881 95 P HA 0.109 nan 4.420 nan 0.000 0.269 95 P C -2.350 174.833 177.300 -0.193 0.000 1.209 95 P CA -0.853 62.158 63.100 -0.148 0.000 0.776 95 P CB -0.472 31.184 31.700 -0.072 0.000 0.876 96 P HA 0.000 nan 4.420 nan 0.000 0.216 96 P CA 0.000 62.894 63.100 -0.343 0.000 0.800 96 P CB 0.000 31.299 31.700 -0.669 0.000 0.726