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 1sl0_1_D DATA FIRST_RESID 3 DATA SEQUENCE KIIHLTDDSF DTDVLKADGA ILVDFWAEWC GPCKMIAPIL DEIADEYQGK DATA SEQUENCE LTVAKLNIDQ NPGTAPKYGI RGIPTLLLFK NGEVAATKVG ALSKGQLKEF DATA SEQUENCE LDANL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.564 176.600 -0.060 0.000 0.988 3 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 3 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 4 I N 2.533 123.049 120.570 -0.090 0.000 2.385 4 I HA 0.446 4.616 4.170 -0.000 0.000 0.294 4 I C 0.109 175.978 176.117 -0.413 0.000 0.988 4 I CA -1.030 60.142 61.300 -0.212 0.000 1.265 4 I CB 1.622 39.489 38.000 -0.222 0.000 1.388 4 I HN 0.385 nan 8.210 nan 0.000 0.480 5 I N 5.560 125.911 120.570 -0.364 0.000 2.588 5 I HA 0.017 4.187 4.170 -0.000 0.000 0.283 5 I C 0.072 175.865 176.117 -0.540 0.000 1.119 5 I CA 0.030 61.125 61.300 -0.342 0.000 1.419 5 I CB 0.154 38.040 38.000 -0.190 0.000 1.394 5 I HN 0.460 nan 8.210 nan 0.000 0.562 6 H N 7.225 126.299 119.070 0.008 0.000 2.418 6 H HA 0.355 4.911 4.556 -0.000 0.000 0.238 6 H C -0.089 175.262 175.328 0.038 0.000 1.403 6 H CA -0.518 55.557 56.048 0.045 0.000 1.419 6 H CB 0.242 30.037 29.762 0.055 0.000 1.463 6 H HN 0.408 nan 8.280 nan 0.000 0.515 7 L N 0.823 122.095 121.223 0.082 0.000 2.453 7 L HA 0.112 4.452 4.340 -0.000 0.000 0.274 7 L C 1.157 178.078 176.870 0.086 0.000 1.270 7 L CA 0.645 55.528 54.840 0.071 0.000 0.822 7 L CB 0.045 42.155 42.059 0.085 0.000 1.091 7 L HN 0.334 nan 8.230 nan 0.000 0.546 8 T N -2.634 111.970 114.554 0.084 0.000 2.853 8 T HA 0.137 4.487 4.350 -0.000 0.000 0.311 8 T C 0.320 175.057 174.700 0.061 0.000 1.307 8 T CA -0.601 61.529 62.100 0.050 0.000 1.019 8 T CB 1.464 70.355 68.868 0.038 0.000 1.264 8 T HN 0.672 nan 8.240 nan 0.000 0.497 9 D N 1.175 121.582 120.400 0.011 0.000 2.126 9 D HA -0.145 4.495 4.640 -0.000 0.000 0.190 9 D C 1.345 177.678 176.300 0.055 0.000 1.001 9 D CA 1.767 55.767 54.000 0.001 0.000 0.841 9 D CB 0.149 40.936 40.800 -0.021 0.000 0.949 9 D HN 0.624 nan 8.370 nan 0.000 0.446 10 D N -0.119 120.308 120.400 0.045 0.000 2.178 10 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 10 D C 2.173 178.512 176.300 0.065 0.000 0.974 10 D CA 1.144 55.173 54.000 0.049 0.000 0.841 10 D CB -0.063 40.755 40.800 0.029 0.000 0.953 10 D HN 0.244 nan 8.370 nan 0.000 0.478 11 S N -0.026 115.716 115.700 0.071 0.000 2.446 11 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 11 S C 1.955 176.595 174.600 0.067 0.000 1.016 11 S CA -0.210 58.023 58.200 0.054 0.000 0.943 11 S CB -0.668 62.553 63.200 0.036 0.000 0.786 11 S HN 0.166 nan 8.310 nan 0.000 0.508 12 F N 3.034 122.954 119.950 -0.050 0.000 2.048 12 F HA -0.281 4.246 4.527 -0.000 0.000 0.296 12 F C 2.113 177.874 175.800 -0.064 0.000 1.109 12 F CA 2.380 60.334 58.000 -0.076 0.000 1.214 12 F CB -0.829 38.136 39.000 -0.058 0.000 0.963 12 F HN 0.319 nan 8.300 nan 0.000 0.491 13 D N -0.360 120.121 120.400 0.135 0.000 2.327 13 D HA -0.302 4.338 4.640 -0.000 0.000 0.205 13 D C 2.091 178.350 176.300 -0.068 0.000 1.036 13 D CA 3.048 57.075 54.000 0.045 0.000 0.897 13 D CB -0.769 40.083 40.800 0.087 0.000 1.117 13 D HN 0.350 nan 8.370 nan 0.000 0.471 14 T N -3.598 110.935 114.554 -0.035 0.000 3.139 14 T HA 0.050 4.400 4.350 -0.000 0.000 0.267 14 T C 1.235 175.883 174.700 -0.086 0.000 1.164 14 T CA 1.905 63.976 62.100 -0.048 0.000 1.075 14 T CB -0.811 68.045 68.868 -0.021 0.000 0.904 14 T HN 0.322 nan 8.240 nan 0.000 0.540 15 D N -0.419 119.893 120.400 -0.146 0.000 2.470 15 D HA 0.379 5.019 4.640 -0.000 0.000 0.238 15 D C 1.846 177.985 176.300 -0.268 0.000 1.054 15 D CA 0.660 54.556 54.000 -0.173 0.000 0.896 15 D CB -0.133 40.579 40.800 -0.146 0.000 1.118 15 D HN 0.349 nan 8.370 nan 0.000 0.497 16 V N -0.729 118.916 119.914 -0.449 0.000 2.996 16 V HA 0.235 4.355 4.120 -0.000 0.000 0.235 16 V C 2.347 178.190 176.094 -0.418 0.000 1.205 16 V CA 0.223 62.177 62.300 -0.577 0.000 1.225 16 V CB 0.209 31.336 31.823 -1.160 0.000 0.995 16 V HN 0.468 nan 8.190 nan 0.000 0.484 17 L N 0.385 121.371 121.223 -0.396 0.000 2.012 17 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 17 L C 1.865 178.716 176.870 -0.031 0.000 1.073 17 L CA 1.558 56.330 54.840 -0.112 0.000 0.748 17 L CB -0.294 41.752 42.059 -0.022 0.000 0.891 17 L HN 0.282 nan 8.230 nan 0.000 0.431 18 K N -0.325 120.040 120.400 -0.059 0.000 2.437 18 K HA 0.223 4.543 4.320 -0.000 0.000 0.205 18 K C 1.459 178.037 176.600 -0.038 0.000 1.026 18 K CA 0.480 56.751 56.287 -0.027 0.000 1.153 18 K CB 0.460 32.948 32.500 -0.020 0.000 0.863 18 K HN 0.115 nan 8.250 nan 0.000 0.502 19 A N 1.759 124.542 122.820 -0.061 0.000 2.070 19 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 19 A C 1.543 179.110 177.584 -0.029 0.000 1.159 19 A CA 2.408 54.410 52.037 -0.058 0.000 0.656 19 A CB -0.798 18.151 19.000 -0.085 0.000 0.800 19 A HN 0.559 nan 8.150 nan 0.000 0.453 20 D N -3.036 117.358 120.400 -0.011 0.000 2.628 20 D HA -0.181 4.459 4.640 -0.000 0.000 0.161 20 D C 1.718 178.019 176.300 0.001 0.000 1.667 20 D CA 2.428 56.428 54.000 -0.000 0.000 1.663 20 D CB -2.068 38.729 40.800 -0.005 0.000 1.324 20 D HN 1.506 nan 8.370 nan 0.000 0.418 21 G N -1.056 107.740 108.800 -0.007 0.000 2.509 21 G HA2 0.759 4.719 3.960 -0.000 0.000 0.269 21 G HA3 0.759 4.719 3.960 -0.000 0.000 0.269 21 G C 0.396 175.300 174.900 0.006 0.000 1.416 21 G CA 0.709 45.806 45.100 -0.005 0.000 1.052 21 G HN 1.788 nan 8.290 nan 0.000 0.542 22 A N -0.274 122.550 122.820 0.006 0.000 2.271 22 A HA 0.629 4.949 4.320 -0.000 0.000 0.317 22 A C -0.614 176.981 177.584 0.018 0.000 1.245 22 A CA -0.458 51.594 52.037 0.024 0.000 0.857 22 A CB 0.465 19.477 19.000 0.019 0.000 1.175 22 A HN 0.393 nan 8.150 nan 0.000 0.512 23 I N 3.671 124.268 120.570 0.045 0.000 2.389 23 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 23 I C -0.435 175.732 176.117 0.085 0.000 0.999 23 I CA -0.642 60.663 61.300 0.008 0.000 1.129 23 I CB 1.314 39.257 38.000 -0.095 0.000 1.288 23 I HN 0.634 nan 8.210 nan 0.000 0.444 24 L N 8.601 129.856 121.223 0.054 0.000 2.358 24 L HA 0.347 4.687 4.340 -0.000 0.000 0.274 24 L C -0.303 176.623 176.870 0.093 0.000 1.136 24 L CA -0.057 54.840 54.840 0.096 0.000 0.970 24 L CB 0.367 42.455 42.059 0.049 0.000 1.314 24 L HN 0.309 nan 8.230 nan 0.000 0.427 25 V N 3.623 123.640 119.914 0.171 0.000 2.572 25 V HA 0.149 4.269 4.120 -0.000 0.000 0.291 25 V C 0.121 176.345 176.094 0.217 0.000 1.039 25 V CA -0.181 62.189 62.300 0.116 0.000 1.055 25 V CB 0.967 32.867 31.823 0.127 0.000 0.969 25 V HN 0.799 nan 8.190 nan 0.000 0.482 26 D N 4.152 124.626 120.400 0.122 0.000 2.461 26 D HA 0.384 5.024 4.640 -0.000 0.000 0.240 26 D C -0.621 175.868 176.300 0.315 0.000 1.094 26 D CA -0.458 53.681 54.000 0.232 0.000 0.868 26 D CB 0.446 41.313 40.800 0.111 0.000 1.062 26 D HN 0.214 nan 8.370 nan 0.000 0.530 27 F N 4.218 124.306 119.950 0.231 0.000 2.484 27 F HA 0.394 4.921 4.527 -0.000 0.000 0.360 27 F C 0.660 176.608 175.800 0.246 0.000 1.101 27 F CA -0.234 57.883 58.000 0.195 0.000 1.251 27 F CB 0.373 39.439 39.000 0.111 0.000 1.132 27 F HN 0.350 nan 8.300 nan 0.000 0.570 28 W N 0.618 121.947 121.300 0.049 0.000 3.019 28 W HA 0.849 5.509 4.660 -0.000 0.000 0.412 28 W C -1.933 174.436 176.519 -0.250 0.000 1.087 28 W CA -1.668 55.617 57.345 -0.100 0.000 1.170 28 W CB 1.334 30.736 29.460 -0.096 0.000 1.483 28 W HN 0.732 nan 8.180 nan 0.000 0.606 29 A N 0.238 122.891 122.820 -0.277 0.000 2.560 29 A HA 0.329 4.649 4.320 -0.000 0.000 0.300 29 A C -0.094 177.216 177.584 -0.456 0.000 1.062 29 A CA -0.431 51.135 52.037 -0.785 0.000 0.767 29 A CB 0.826 18.888 19.000 -1.563 0.000 1.288 29 A HN 0.622 nan 8.150 nan 0.000 0.396 30 E N 1.813 121.895 120.200 -0.196 0.000 2.501 30 E HA -0.145 4.205 4.350 -0.000 0.000 0.203 30 E C 0.733 177.374 176.600 0.067 0.000 1.072 30 E CA 1.635 58.086 56.400 0.084 0.000 0.885 30 E CB -0.049 29.745 29.700 0.158 0.000 0.813 30 E HN 0.853 nan 8.360 nan 0.000 0.556 31 W N -0.965 120.400 121.300 0.108 0.000 3.177 31 W HA 0.295 4.955 4.660 -0.000 0.000 0.309 31 W C 0.504 177.070 176.519 0.078 0.000 1.224 31 W CA -0.675 56.714 57.345 0.074 0.000 1.718 31 W CB -0.594 28.892 29.460 0.043 0.000 1.078 31 W HN -0.065 nan 8.180 nan 0.000 0.618 32 C N 3.755 123.075 119.300 0.034 0.000 2.325 32 C HA 0.589 5.049 4.460 -0.000 0.000 0.347 32 C C 2.124 177.167 174.990 0.089 0.000 1.263 32 C CA 0.604 59.689 59.018 0.111 0.000 1.806 32 C CB 0.187 27.836 27.740 -0.152 0.000 2.405 32 C HN 0.499 nan 8.230 nan 0.000 0.537 33 G N 6.634 115.510 108.800 0.126 0.000 2.511 33 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 33 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 33 G C -0.671 174.260 174.900 0.051 0.000 1.218 33 G CA 1.224 46.373 45.100 0.083 0.000 0.788 33 G HN 0.641 nan 8.290 nan 0.000 0.560 34 P HA -0.115 nan 4.420 nan 0.000 0.216 34 P C 2.047 179.359 177.300 0.021 0.000 1.154 34 P CA 1.201 64.323 63.100 0.037 0.000 0.865 34 P CB -0.167 31.563 31.700 0.049 0.000 0.789 35 C N -0.490 118.824 119.300 0.023 0.000 2.413 35 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 35 C C 2.619 177.590 174.990 -0.033 0.000 1.265 35 C CA 0.924 59.951 59.018 0.016 0.000 1.752 35 C CB -1.400 26.366 27.740 0.042 0.000 1.998 35 C HN 0.284 nan 8.230 nan 0.000 0.489 36 K N 0.339 120.728 120.400 -0.018 0.000 2.217 36 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 36 K C 2.269 178.841 176.600 -0.047 0.000 1.051 36 K CA 1.773 58.034 56.287 -0.042 0.000 0.952 36 K CB -0.187 32.312 32.500 -0.001 0.000 0.736 36 K HN 0.459 nan 8.250 nan 0.000 0.453 37 M N 1.175 120.760 119.600 -0.024 0.000 2.073 37 M HA 0.013 4.493 4.480 -0.000 0.000 0.259 37 M C 2.275 178.553 176.300 -0.036 0.000 1.079 37 M CA 1.549 56.837 55.300 -0.021 0.000 1.131 37 M CB -1.365 31.234 32.600 -0.002 0.000 1.316 37 M HN 0.312 nan 8.290 nan 0.000 0.415 38 I N 0.592 121.142 120.570 -0.033 0.000 2.657 38 I HA -0.158 4.012 4.170 -0.000 0.000 0.261 38 I C 2.629 178.701 176.117 -0.076 0.000 1.212 38 I CA 1.150 62.425 61.300 -0.040 0.000 1.453 38 I CB -0.340 37.646 38.000 -0.023 0.000 1.092 38 I HN 0.573 nan 8.210 nan 0.000 0.452 39 A N 2.594 125.347 122.820 -0.112 0.000 1.848 39 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 39 A C 0.152 177.660 177.584 -0.127 0.000 1.220 39 A CA 2.428 54.363 52.037 -0.170 0.000 0.645 39 A CB -2.367 16.507 19.000 -0.210 0.000 0.842 39 A HN 0.424 nan 8.150 nan 0.000 0.451 40 P HA -0.166 nan 4.420 nan 0.000 0.217 40 P C 1.500 178.765 177.300 -0.058 0.000 1.148 40 P CA 1.310 64.368 63.100 -0.070 0.000 0.828 40 P CB -0.269 31.401 31.700 -0.051 0.000 0.783 41 I N -0.047 120.491 120.570 -0.053 0.000 2.069 41 I HA -0.229 3.941 4.170 -0.000 0.000 0.237 41 I C 2.737 178.826 176.117 -0.046 0.000 1.053 41 I CA 1.433 62.708 61.300 -0.041 0.000 1.311 41 I CB -1.646 36.334 38.000 -0.033 0.000 1.030 41 I HN -0.047 nan 8.210 nan 0.000 0.398 42 L N 0.243 121.430 121.223 -0.059 0.000 2.081 42 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 42 L C 2.414 179.243 176.870 -0.068 0.000 1.080 42 L CA 1.483 56.285 54.840 -0.064 0.000 0.754 42 L CB -0.616 41.392 42.059 -0.085 0.000 0.893 42 L HN 0.355 nan 8.230 nan 0.000 0.433 43 D N 0.235 120.590 120.400 -0.075 0.000 2.084 43 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 43 D C 2.176 178.447 176.300 -0.048 0.000 0.990 43 D CA 1.875 55.835 54.000 -0.066 0.000 0.826 43 D CB 0.361 41.123 40.800 -0.063 0.000 0.971 43 D HN 0.427 nan 8.370 nan 0.000 0.453 44 E N 0.786 120.961 120.200 -0.041 0.000 2.204 44 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 44 E C 2.156 178.738 176.600 -0.030 0.000 0.989 44 E CA 0.603 56.984 56.400 -0.032 0.000 0.824 44 E CB -0.569 29.115 29.700 -0.027 0.000 0.756 44 E HN 0.267 nan 8.360 nan 0.000 0.477 45 I N 1.016 121.566 120.570 -0.033 0.000 2.361 45 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 45 I C 2.869 178.968 176.117 -0.031 0.000 1.133 45 I CA 1.340 62.623 61.300 -0.029 0.000 1.413 45 I CB -1.313 36.670 38.000 -0.028 0.000 1.073 45 I HN 0.390 nan 8.210 nan 0.000 0.424 46 A N 0.818 123.614 122.820 -0.040 0.000 1.898 46 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 46 A C 2.275 179.838 177.584 -0.035 0.000 1.181 46 A CA 2.237 54.248 52.037 -0.043 0.000 0.620 46 A CB -1.288 17.678 19.000 -0.058 0.000 0.819 46 A HN 0.480 nan 8.150 nan 0.000 0.442 47 D N -1.078 119.304 120.400 -0.031 0.000 2.120 47 D HA 0.120 4.760 4.640 -0.000 0.000 0.202 47 D C 1.882 178.170 176.300 -0.021 0.000 0.972 47 D CA 1.740 55.725 54.000 -0.024 0.000 0.837 47 D CB -0.818 39.969 40.800 -0.022 0.000 0.989 47 D HN 0.697 nan 8.370 nan 0.000 0.469 48 E N -1.720 118.468 120.200 -0.020 0.000 2.526 48 E HA 0.339 4.689 4.350 -0.000 0.000 0.198 48 E C 1.011 177.601 176.600 -0.016 0.000 1.091 48 E CA 1.058 57.448 56.400 -0.017 0.000 0.880 48 E CB -1.496 28.194 29.700 -0.016 0.000 0.873 48 E HN 1.360 nan 8.360 nan 0.000 0.527 49 Y N -1.411 118.878 120.300 -0.018 0.000 2.791 49 Y HA 0.431 4.981 4.550 -0.000 0.000 0.263 49 Y C 0.928 176.816 175.900 -0.019 0.000 1.089 49 Y CA -0.433 57.656 58.100 -0.017 0.000 1.253 49 Y CB -0.187 38.263 38.460 -0.018 0.000 1.360 49 Y HN 0.261 nan 8.280 nan 0.000 0.569 50 Q N 1.040 120.828 119.800 -0.020 0.000 2.304 50 Q HA 0.316 4.656 4.340 -0.000 0.000 0.315 50 Q C 1.460 177.450 176.000 -0.018 0.000 1.075 50 Q CA 2.114 57.905 55.803 -0.021 0.000 0.988 50 Q CB 0.942 29.668 28.738 -0.020 0.000 1.146 50 Q HN 1.381 nan 8.270 nan 0.000 0.383 51 G N 1.744 110.533 108.800 -0.019 0.000 2.527 51 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.218 51 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.218 51 G C 1.037 175.928 174.900 -0.015 0.000 1.177 51 G CA 0.837 45.928 45.100 -0.016 0.000 0.695 51 G HN 0.675 nan 8.290 nan 0.000 0.517 52 K N -0.643 119.749 120.400 -0.014 0.000 2.242 52 K HA 0.789 5.109 4.320 -0.000 0.000 0.200 52 K C 0.970 177.563 176.600 -0.012 0.000 1.050 52 K CA 1.554 57.834 56.287 -0.011 0.000 0.981 52 K CB 0.252 32.746 32.500 -0.010 0.000 0.795 52 K HN 1.449 nan 8.250 nan 0.000 0.477 53 L N 0.573 121.787 121.223 -0.015 0.000 2.408 53 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 53 L C -1.294 175.560 176.870 -0.026 0.000 0.986 53 L CA -0.209 54.622 54.840 -0.016 0.000 0.820 53 L CB 2.727 44.778 42.059 -0.013 0.000 1.303 53 L HN 0.059 nan 8.230 nan 0.000 0.411 54 T N 3.936 118.471 114.554 -0.030 0.000 2.772 54 T HA 0.534 4.884 4.350 -0.000 0.000 0.288 54 T C -0.655 174.011 174.700 -0.057 0.000 0.994 54 T CA -0.389 61.681 62.100 -0.049 0.000 0.951 54 T CB 1.187 70.020 68.868 -0.057 0.000 0.933 54 T HN 0.336 nan 8.240 nan 0.000 0.447 55 V N 3.003 122.875 119.914 -0.070 0.000 2.364 55 V HA 0.725 4.845 4.120 -0.000 0.000 0.272 55 V C 0.241 176.261 176.094 -0.123 0.000 1.036 55 V CA -0.761 61.491 62.300 -0.079 0.000 0.880 55 V CB 0.789 32.565 31.823 -0.078 0.000 0.991 55 V HN 1.052 nan 8.190 nan 0.000 0.460 56 A N 5.500 128.250 122.820 -0.116 0.000 2.335 56 A HA 0.673 4.993 4.320 -0.000 0.000 0.304 56 A C -0.322 177.204 177.584 -0.096 0.000 1.118 56 A CA -0.772 51.178 52.037 -0.146 0.000 0.757 56 A CB 0.995 19.899 19.000 -0.160 0.000 1.188 56 A HN 0.705 nan 8.150 nan 0.000 0.460 57 K N 1.092 121.439 120.400 -0.088 0.000 2.110 57 K HA 0.596 4.916 4.320 -0.000 0.000 0.263 57 K C -1.479 175.264 176.600 0.238 0.000 0.975 57 K CA -0.621 55.712 56.287 0.076 0.000 0.895 57 K CB 1.776 34.280 32.500 0.006 0.000 1.060 57 K HN 0.601 nan 8.250 nan 0.000 0.448 58 L N 3.373 124.776 121.223 0.300 0.000 2.482 58 L HA 0.310 4.650 4.340 -0.000 0.000 0.269 58 L C -0.875 175.883 176.870 -0.187 0.000 0.967 58 L CA -0.554 54.321 54.840 0.058 0.000 0.851 58 L CB 1.467 43.388 42.059 -0.230 0.000 1.242 58 L HN 0.554 nan 8.230 nan 0.000 0.404 59 N N 5.107 123.503 118.700 -0.508 0.000 2.530 59 N HA 0.169 4.909 4.740 -0.000 0.000 0.273 59 N C 0.511 175.704 175.510 -0.530 0.000 1.173 59 N CA -0.077 52.259 53.050 -1.190 0.000 0.967 59 N CB 1.274 38.994 38.487 -1.280 0.000 1.109 59 N HN 0.898 nan 8.380 nan 0.000 0.453 60 I N -0.983 119.341 120.570 -0.410 0.000 3.904 60 I HA 0.306 4.476 4.170 -0.000 0.000 0.333 60 I C 0.175 176.238 176.117 -0.090 0.000 1.361 60 I CA -0.177 61.038 61.300 -0.142 0.000 1.116 60 I CB 0.223 38.240 38.000 0.028 0.000 1.028 60 I HN 0.259 nan 8.210 nan 0.000 0.398 61 D N 1.002 121.306 120.400 -0.161 0.000 2.380 61 D HA 0.013 4.653 4.640 -0.000 0.000 0.212 61 D C 1.824 178.081 176.300 -0.072 0.000 1.021 61 D CA 0.799 54.773 54.000 -0.043 0.000 0.884 61 D CB 0.481 41.281 40.800 0.001 0.000 1.001 61 D HN 0.520 nan 8.370 nan 0.000 0.506 62 Q N -0.148 119.567 119.800 -0.141 0.000 2.376 62 Q HA 0.115 4.455 4.340 -0.000 0.000 0.206 62 Q C -0.185 175.766 176.000 -0.082 0.000 0.921 62 Q CA 0.464 56.204 55.803 -0.104 0.000 0.911 62 Q CB 0.755 29.415 28.738 -0.129 0.000 1.032 62 Q HN 0.029 nan 8.270 nan 0.000 0.510 63 N N 0.926 119.567 118.700 -0.099 0.000 2.727 63 N HA 0.133 4.873 4.740 -0.000 0.000 0.252 63 N C -2.379 173.094 175.510 -0.062 0.000 1.283 63 N CA -0.897 52.107 53.050 -0.077 0.000 0.782 63 N CB 1.464 39.895 38.487 -0.093 0.000 1.199 63 N HN 0.057 nan 8.380 nan 0.000 0.520 64 P HA 0.035 nan 4.420 nan 0.000 0.241 64 P C 1.096 178.382 177.300 -0.022 0.000 1.191 64 P CA 0.463 63.553 63.100 -0.017 0.000 0.771 64 P CB 0.497 32.191 31.700 -0.010 0.000 0.929 65 G N 0.105 108.881 108.800 -0.040 0.000 2.437 65 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.212 65 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.212 65 G C 1.460 176.312 174.900 -0.079 0.000 1.174 65 G CA 0.780 45.850 45.100 -0.050 0.000 0.811 65 G HN 0.126 nan 8.290 nan 0.000 0.537 66 T N 2.071 116.553 114.554 -0.120 0.000 2.555 66 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 66 T C 2.812 177.468 174.700 -0.072 0.000 1.083 66 T CA 2.187 64.155 62.100 -0.220 0.000 1.179 66 T CB -0.724 67.854 68.868 -0.484 0.000 0.863 66 T HN 0.359 nan 8.240 nan 0.000 0.412 67 A N 2.320 125.232 122.820 0.154 0.000 1.881 67 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 67 A C -0.892 176.691 177.584 -0.001 0.000 1.215 67 A CA 1.379 53.571 52.037 0.258 0.000 0.648 67 A CB -1.884 17.291 19.000 0.290 0.000 0.832 67 A HN 0.387 nan 8.150 nan 0.000 0.455 68 P HA 0.317 nan 4.420 nan 0.000 0.240 68 P C 0.216 177.435 177.300 -0.136 0.000 1.594 68 P CA 1.571 64.632 63.100 -0.065 0.000 1.184 68 P CB -0.112 31.562 31.700 -0.042 0.000 1.915 69 K N -0.498 119.771 120.400 -0.218 0.000 2.195 69 K HA 0.073 4.393 4.320 -0.000 0.000 0.153 69 K C 0.304 176.629 176.600 -0.458 0.000 1.989 69 K CA 0.012 56.078 56.287 -0.369 0.000 1.067 69 K CB -0.670 31.505 32.500 -0.543 0.000 1.964 69 K HN 0.105 nan 8.250 nan 0.000 0.482 70 Y N 1.218 121.492 120.300 -0.044 0.000 2.734 70 Y HA 0.447 4.997 4.550 -0.000 0.000 0.278 70 Y C 1.579 177.415 175.900 -0.108 0.000 1.108 70 Y CA -0.746 57.311 58.100 -0.072 0.000 1.211 70 Y CB 0.585 38.969 38.460 -0.126 0.000 1.182 70 Y HN 0.454 nan 8.280 nan 0.000 0.547 71 G N 0.866 109.669 108.800 0.004 0.000 2.337 71 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.290 71 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.290 71 G C 0.274 175.161 174.900 -0.023 0.000 1.003 71 G CA 0.058 45.152 45.100 -0.010 0.000 0.825 71 G HN 0.255 nan 8.290 nan 0.000 0.509 72 I N -0.170 120.368 120.570 -0.054 0.000 3.045 72 I HA 0.116 4.286 4.170 -0.000 0.000 0.306 72 I C 1.597 177.701 176.117 -0.022 0.000 1.232 72 I CA 1.847 63.098 61.300 -0.082 0.000 1.415 72 I CB -0.603 37.313 38.000 -0.141 0.000 1.364 72 I HN 0.525 nan 8.210 nan 0.000 0.538 73 R N 4.713 125.209 120.500 -0.007 0.000 2.531 73 R HA 0.562 4.902 4.340 -0.000 0.000 0.316 73 R C 0.630 176.955 176.300 0.041 0.000 0.955 73 R CA 0.480 56.591 56.100 0.019 0.000 1.120 73 R CB 0.451 30.758 30.300 0.012 0.000 1.361 73 R HN 0.812 nan 8.270 nan 0.000 0.534 74 G N -0.084 108.740 108.800 0.039 0.000 2.682 74 G HA2 0.676 4.636 3.960 -0.000 0.000 0.290 74 G HA3 0.676 4.636 3.960 -0.000 0.000 0.290 74 G C -1.141 173.802 174.900 0.073 0.000 1.425 74 G CA -0.007 45.132 45.100 0.065 0.000 0.807 74 G HN 0.813 nan 8.290 nan 0.000 0.482 75 I N -2.400 118.225 120.570 0.091 0.000 2.841 75 I HA 0.634 4.804 4.170 -0.000 0.000 0.298 75 I C -2.751 173.413 176.117 0.078 0.000 1.304 75 I CA -2.739 58.614 61.300 0.089 0.000 1.019 75 I CB 2.995 41.036 38.000 0.069 0.000 1.282 75 I HN 0.299 nan 8.210 nan 0.000 0.432 76 P HA 0.105 nan 4.420 nan 0.000 0.263 76 P C -0.126 177.248 177.300 0.123 0.000 1.601 76 P CA 0.166 63.336 63.100 0.117 0.000 1.161 76 P CB 0.006 31.762 31.700 0.094 0.000 1.730 77 T N 4.885 119.514 114.554 0.125 0.000 2.831 77 T HA 0.119 4.469 4.350 -0.000 0.000 0.291 77 T C 0.567 175.366 174.700 0.165 0.000 0.981 77 T CA 0.455 62.602 62.100 0.079 0.000 1.174 77 T CB -0.083 68.761 68.868 -0.041 0.000 0.929 77 T HN 0.233 nan 8.240 nan 0.000 0.532 78 L N 4.738 126.033 121.223 0.120 0.000 2.322 78 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 78 L C -0.774 176.170 176.870 0.123 0.000 1.014 78 L CA -1.071 53.863 54.840 0.156 0.000 0.815 78 L CB 1.241 43.359 42.059 0.099 0.000 1.247 78 L HN 0.323 nan 8.230 nan 0.000 0.421 79 L N 4.237 125.586 121.223 0.211 0.000 2.362 79 L HA 0.650 4.990 4.340 -0.000 0.000 0.275 79 L C 0.051 177.033 176.870 0.187 0.000 0.998 79 L CA -0.189 54.730 54.840 0.132 0.000 0.820 79 L CB 1.727 43.898 42.059 0.186 0.000 1.270 79 L HN 0.424 nan 8.230 nan 0.000 0.415 80 L N 2.631 123.879 121.223 0.042 0.000 2.272 80 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 80 L C -0.403 176.480 176.870 0.021 0.000 1.045 80 L CA -0.388 54.497 54.840 0.074 0.000 0.842 80 L CB -0.281 41.789 42.059 0.018 0.000 1.224 80 L HN 0.389 nan 8.230 nan 0.000 0.430 81 F N 2.686 122.617 119.950 -0.031 0.000 2.456 81 F HA 0.565 5.092 4.527 -0.000 0.000 0.358 81 F C 0.953 176.732 175.800 -0.034 0.000 1.095 81 F CA 0.509 58.486 58.000 -0.039 0.000 1.216 81 F CB 1.348 40.311 39.000 -0.061 0.000 1.125 81 F HN 0.597 nan 8.300 nan 0.000 0.549 82 K N 3.340 123.777 120.400 0.061 0.000 2.920 82 K HA 0.367 4.687 4.320 -0.000 0.000 0.175 82 K C -0.261 176.365 176.600 0.042 0.000 1.099 82 K CA -0.707 55.605 56.287 0.041 0.000 0.939 82 K CB 0.346 32.847 32.500 0.000 0.000 1.148 82 K HN 0.729 nan 8.250 nan 0.000 0.613 83 N N 0.344 119.092 118.700 0.080 0.000 2.438 83 N HA -0.168 4.572 4.740 -0.000 0.000 0.279 83 N C 1.011 176.576 175.510 0.092 0.000 1.343 83 N CA 2.189 55.282 53.050 0.071 0.000 0.632 83 N CB -1.194 37.316 38.487 0.038 0.000 0.902 83 N HN 1.773 nan 8.380 nan 0.000 0.518 84 G N 0.514 109.401 108.800 0.144 0.000 3.246 84 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.227 84 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.227 84 G C 0.289 175.318 174.900 0.215 0.000 1.291 84 G CA 1.994 47.197 45.100 0.171 0.000 0.900 84 G HN 1.491 nan 8.290 nan 0.000 0.538 85 E N 0.380 120.637 120.200 0.096 0.000 2.243 85 E HA 0.770 5.120 4.350 -0.000 0.000 0.260 85 E C 0.104 176.533 176.600 -0.284 0.000 0.985 85 E CA -0.086 56.312 56.400 -0.005 0.000 0.858 85 E CB 1.452 31.151 29.700 -0.002 0.000 1.210 85 E HN 1.150 nan 8.360 nan 0.000 0.411 86 V N 1.066 120.719 119.914 -0.435 0.000 2.572 86 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 86 V C 1.419 177.303 176.094 -0.350 0.000 1.039 86 V CA 0.904 62.791 62.300 -0.688 0.000 1.055 86 V CB 0.755 32.240 31.823 -0.564 0.000 0.969 86 V HN 1.039 nan 8.190 nan 0.000 0.482 87 A N 4.889 127.522 122.820 -0.313 0.000 1.871 87 A HA 0.673 4.993 4.320 -0.000 0.000 0.211 87 A C 0.955 178.464 177.584 -0.125 0.000 1.207 87 A CA 1.025 52.968 52.037 -0.156 0.000 0.620 87 A CB 0.023 18.962 19.000 -0.101 0.000 0.860 87 A HN 1.229 nan 8.150 nan 0.000 0.450 88 A N -1.263 121.477 122.820 -0.133 0.000 2.594 88 A HA 0.626 4.945 4.320 -0.000 0.000 0.295 88 A C -0.380 177.152 177.584 -0.088 0.000 1.071 88 A CA 0.181 52.165 52.037 -0.088 0.000 0.685 88 A CB 0.781 19.750 19.000 -0.051 0.000 1.285 88 A HN 0.870 nan 8.150 nan 0.000 0.405 89 T N -1.867 112.648 114.554 -0.064 0.000 2.893 89 T HA 0.953 5.303 4.350 -0.000 0.000 0.291 89 T C -0.626 174.062 174.700 -0.020 0.000 1.028 89 T CA 0.013 62.084 62.100 -0.048 0.000 0.995 89 T CB 1.640 70.470 68.868 -0.063 0.000 1.051 89 T HN 1.870 nan 8.240 nan 0.000 0.470 90 K N 1.347 121.746 120.400 -0.002 0.000 2.589 90 K HA 0.654 4.974 4.320 -0.000 0.000 0.253 90 K C -1.101 175.512 176.600 0.021 0.000 0.974 90 K CA -0.821 55.470 56.287 0.008 0.000 0.835 90 K CB 1.377 33.883 32.500 0.010 0.000 1.272 90 K HN 0.928 nan 8.250 nan 0.000 0.444 91 V N 1.660 121.585 119.914 0.019 0.000 2.350 91 V HA 0.944 5.064 4.120 -0.000 0.000 0.276 91 V C 0.909 177.022 176.094 0.032 0.000 1.028 91 V CA 0.270 62.587 62.300 0.029 0.000 0.860 91 V CB 0.362 32.200 31.823 0.024 0.000 0.990 91 V HN 1.793 nan 8.190 nan 0.000 0.453 92 G N 3.646 112.469 108.800 0.039 0.000 2.369 92 G HA2 0.474 4.434 3.960 -0.000 0.000 0.307 92 G HA3 0.474 4.434 3.960 -0.000 0.000 0.307 92 G C -0.723 174.194 174.900 0.029 0.000 1.327 92 G CA -0.284 44.836 45.100 0.034 0.000 0.963 92 G HN 1.174 nan 8.290 nan 0.000 0.590 93 A N 0.596 123.430 122.820 0.023 0.000 3.094 93 A HA 0.657 4.977 4.320 -0.000 0.000 0.288 93 A C 0.700 178.290 177.584 0.009 0.000 1.519 93 A CA -0.313 51.732 52.037 0.014 0.000 1.227 93 A CB -0.799 18.208 19.000 0.011 0.000 1.175 93 A HN 0.899 nan 8.150 nan 0.000 0.568 94 L N 1.267 122.495 121.223 0.008 0.000 2.525 94 L HA 0.062 4.402 4.340 -0.000 0.000 0.278 94 L C 0.982 177.852 176.870 -0.000 0.000 1.218 94 L CA -0.116 54.727 54.840 0.005 0.000 0.878 94 L CB 0.223 42.286 42.059 0.006 0.000 1.127 94 L HN 0.500 nan 8.230 nan 0.000 0.492 95 S N 1.310 117.010 115.700 -0.001 0.000 2.580 95 S HA 0.043 4.513 4.470 -0.000 0.000 0.266 95 S C 1.480 176.076 174.600 -0.007 0.000 1.354 95 S CA 0.035 58.233 58.200 -0.004 0.000 1.008 95 S CB 0.990 64.189 63.200 -0.002 0.000 0.898 95 S HN 0.726 nan 8.310 nan 0.000 0.555 96 K N 0.938 121.333 120.400 -0.009 0.000 2.362 96 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 96 K C 1.813 178.407 176.600 -0.009 0.000 1.045 96 K CA 1.745 58.025 56.287 -0.011 0.000 0.936 96 K CB -1.148 31.345 32.500 -0.012 0.000 0.747 96 K HN 0.791 nan 8.250 nan 0.000 0.467 97 G N -0.739 108.057 108.800 -0.007 0.000 2.720 97 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.204 97 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.204 97 G C 1.693 176.590 174.900 -0.004 0.000 1.113 97 G CA 0.536 45.633 45.100 -0.005 0.000 0.805 97 G HN 0.564 nan 8.290 nan 0.000 0.536 98 Q N 0.019 119.818 119.800 -0.003 0.000 2.124 98 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 98 Q C 3.049 179.048 176.000 -0.001 0.000 0.977 98 Q CA 1.700 57.502 55.803 -0.001 0.000 0.850 98 Q CB -0.474 28.265 28.738 0.000 0.000 0.901 98 Q HN 0.470 nan 8.270 nan 0.000 0.429 99 L N 0.898 122.119 121.223 -0.002 0.000 2.056 99 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 99 L C 2.568 179.436 176.870 -0.003 0.000 1.078 99 L CA 2.495 57.334 54.840 -0.002 0.000 0.749 99 L CB -2.301 39.755 42.059 -0.005 0.000 0.901 99 L HN 0.352 nan 8.230 nan 0.000 0.433 100 K N 0.239 120.635 120.400 -0.005 0.000 2.360 100 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 100 K C 2.096 178.694 176.600 -0.005 0.000 1.046 100 K CA 2.180 58.463 56.287 -0.006 0.000 0.945 100 K CB -1.329 31.167 32.500 -0.007 0.000 0.750 100 K HN 0.973 nan 8.250 nan 0.000 0.464 101 E N -1.262 118.935 120.200 -0.004 0.000 2.166 101 E HA 0.289 4.639 4.350 -0.000 0.000 0.192 101 E C 2.238 178.836 176.600 -0.003 0.000 0.967 101 E CA 0.960 57.358 56.400 -0.003 0.000 0.840 101 E CB -0.962 28.736 29.700 -0.003 0.000 0.795 101 E HN 0.962 nan 8.360 nan 0.000 0.470 102 F N 1.112 121.061 119.950 -0.002 0.000 2.259 102 F HA 0.354 4.881 4.527 -0.000 0.000 0.298 102 F C 2.945 178.744 175.800 -0.002 0.000 1.088 102 F CA 2.140 60.139 58.000 -0.002 0.000 1.358 102 F CB -1.123 37.877 39.000 0.001 0.000 1.040 102 F HN 0.534 nan 8.300 nan 0.000 0.505 103 L N 0.700 121.922 121.223 -0.001 0.000 1.971 103 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 103 L C 2.330 179.198 176.870 -0.003 0.000 1.083 103 L CA 2.980 57.819 54.840 -0.001 0.000 0.753 103 L CB -2.112 39.946 42.059 -0.002 0.000 0.893 103 L HN 0.562 nan 8.230 nan 0.000 0.436 104 D N -0.334 120.063 120.400 -0.004 0.000 2.200 104 D HA -0.137 4.503 4.640 -0.000 0.000 0.192 104 D C 2.188 178.485 176.300 -0.005 0.000 1.008 104 D CA 2.914 56.911 54.000 -0.005 0.000 0.872 104 D CB -0.771 40.027 40.800 -0.005 0.000 0.923 104 D HN 1.286 nan 8.370 nan 0.000 0.447 105 A N -0.879 121.938 122.820 -0.005 0.000 2.248 105 A HA 0.031 4.351 4.320 -0.000 0.000 0.210 105 A C 1.788 179.368 177.584 -0.007 0.000 1.174 105 A CA 1.560 53.593 52.037 -0.006 0.000 0.750 105 A CB -0.064 18.932 19.000 -0.006 0.000 0.780 105 A HN 0.541 nan 8.150 nan 0.000 0.478 106 N N -2.382 116.314 118.700 -0.007 0.000 2.272 106 N HA 0.191 4.931 4.740 -0.000 0.000 0.228 106 N C 0.430 175.936 175.510 -0.007 0.000 1.206 106 N CA 0.938 53.983 53.050 -0.009 0.000 0.855 106 N CB 0.439 38.919 38.487 -0.011 0.000 1.248 106 N HN 0.354 nan 8.380 nan 0.000 0.476 107 L N 0.000 121.220 121.223 -0.005 0.000 2.949 107 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 107 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 107 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502