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 2r41_1_A DATA FIRST_RESID 3 DATA SEQUENCE ERFDSDRSRY ASLGVVSSLP SGLIDSIWLI IDLNLKGVIP LNDLLHFDLL DATA SEQUENCE NNNGKVTVHF SQENSSVEXA IDLPFSYSTA YPSRIFAFDD GHRETILLPA DATA SEQUENCE EXL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.576 176.600 -0.040 0.000 1.382 3 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 3 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 4 R N -0.059 120.442 120.500 0.002 0.000 2.513 4 R HA 0.364 4.704 4.340 0.000 0.000 0.301 4 R C -0.636 175.747 176.300 0.137 0.000 0.968 4 R CA -0.433 55.652 56.100 -0.024 0.000 0.872 4 R CB 0.572 30.877 30.300 0.008 0.000 1.177 4 R HN -0.052 nan 8.270 nan 0.000 0.444 5 F N 0.693 120.669 119.950 0.044 0.000 3.019 5 F HA -0.302 4.225 4.527 0.000 0.000 0.259 5 F C 0.507 176.326 175.800 0.032 0.000 0.976 5 F CA 0.910 58.963 58.000 0.089 0.000 0.876 5 F CB -1.082 38.033 39.000 0.193 0.000 0.784 5 F HN 0.581 nan 8.300 nan 0.000 0.786 6 D N 1.124 121.570 120.400 0.077 0.000 2.488 6 D HA 0.049 4.690 4.640 0.000 0.000 0.238 6 D C 1.151 177.449 176.300 -0.003 0.000 1.138 6 D CA 0.821 54.837 54.000 0.026 0.000 0.873 6 D CB 1.113 41.900 40.800 -0.023 0.000 1.183 6 D HN 0.228 nan 8.370 nan 0.000 0.458 7 S N 1.940 117.630 115.700 -0.017 0.000 2.603 7 S HA -0.043 4.427 4.470 0.000 0.000 0.220 7 S C 0.672 175.208 174.600 -0.106 0.000 0.967 7 S CA -0.063 58.091 58.200 -0.078 0.000 0.920 7 S CB 0.163 63.327 63.200 -0.061 0.000 0.773 7 S HN 0.408 nan 8.310 nan 0.000 0.529 8 D N 1.340 121.693 120.400 -0.080 0.000 2.339 8 D HA 0.209 4.850 4.640 0.000 0.000 0.217 8 D C 0.732 176.979 176.300 -0.088 0.000 1.050 8 D CA 0.199 54.152 54.000 -0.079 0.000 0.856 8 D CB 0.279 41.047 40.800 -0.053 0.000 0.922 8 D HN 0.472 nan 8.370 nan 0.000 0.518 9 R N -0.036 120.402 120.500 -0.103 0.000 2.691 9 R HA 0.513 4.853 4.340 0.000 0.000 0.259 9 R C 0.154 176.360 176.300 -0.156 0.000 1.048 9 R CA -0.627 55.415 56.100 -0.096 0.000 1.086 9 R CB 1.223 31.477 30.300 -0.075 0.000 1.166 9 R HN -0.142 nan 8.270 nan 0.000 0.526 10 S N 0.919 116.541 115.700 -0.130 0.000 2.572 10 S HA 0.175 4.645 4.470 0.000 0.000 0.279 10 S C 0.002 174.371 174.600 -0.386 0.000 1.341 10 S CA -0.075 57.963 58.200 -0.269 0.000 1.043 10 S CB 0.482 63.596 63.200 -0.143 0.000 0.887 10 S HN 0.331 nan 8.310 nan 0.000 0.516 11 R N 1.036 121.113 120.500 -0.705 0.000 2.628 11 R HA 0.558 4.898 4.340 0.000 0.000 0.288 11 R C -1.623 174.273 176.300 -0.674 0.000 0.980 11 R CA -0.486 55.239 56.100 -0.624 0.000 0.891 11 R CB 1.390 31.077 30.300 -1.023 0.000 1.188 11 R HN 0.593 nan 8.270 nan 0.000 0.450 12 Y N -0.109 120.310 120.300 0.199 0.000 2.609 12 Y HA 0.716 5.266 4.550 0.000 0.000 0.342 12 Y C -0.354 175.732 175.900 0.310 0.000 1.058 12 Y CA -1.070 57.154 58.100 0.207 0.000 1.055 12 Y CB 2.308 40.858 38.460 0.150 0.000 1.292 12 Y HN 0.615 nan 8.280 nan 0.000 0.476 13 A N 0.904 123.951 122.820 0.378 0.000 2.356 13 A HA 0.652 4.972 4.320 0.000 0.000 0.310 13 A C -0.295 177.393 177.584 0.175 0.000 1.075 13 A CA -0.640 51.544 52.037 0.245 0.000 0.746 13 A CB 0.657 19.755 19.000 0.162 0.000 1.221 13 A HN 0.785 nan 8.150 nan 0.000 0.443 14 S N 1.836 117.615 115.700 0.131 0.000 2.589 14 S HA 0.199 4.669 4.470 0.000 0.000 0.265 14 S C 1.156 175.786 174.600 0.049 0.000 1.342 14 S CA 0.002 58.253 58.200 0.084 0.000 1.005 14 S CB 0.319 63.557 63.200 0.064 0.000 0.909 14 S HN 1.294 nan 8.310 nan 0.000 0.555 15 L N 2.466 123.709 121.223 0.033 0.000 2.043 15 L HA 0.077 4.417 4.340 0.000 0.000 0.212 15 L C 2.420 179.291 176.870 0.002 0.000 1.075 15 L CA 2.547 57.398 54.840 0.018 0.000 0.752 15 L CB -1.668 40.398 42.059 0.011 0.000 0.891 15 L HN 0.997 nan 8.230 nan 0.000 0.432 16 G N -1.423 107.374 108.800 -0.005 0.000 2.418 16 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 16 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 16 G C 1.560 176.436 174.900 -0.039 0.000 1.158 16 G CA 1.051 46.137 45.100 -0.023 0.000 0.771 16 G HN 0.345 nan 8.290 nan 0.000 0.545 17 V N 0.390 120.280 119.914 -0.040 0.000 2.270 17 V HA -0.156 3.964 4.120 0.000 0.000 0.245 17 V C 3.039 179.090 176.094 -0.073 0.000 1.043 17 V CA 1.484 63.742 62.300 -0.070 0.000 1.014 17 V CB -0.397 31.389 31.823 -0.061 0.000 0.645 17 V HN 0.240 nan 8.190 nan 0.000 0.447 18 V N 1.161 121.054 119.914 -0.036 0.000 2.324 18 V HA -0.252 3.868 4.120 0.000 0.000 0.250 18 V C 2.491 178.564 176.094 -0.036 0.000 1.060 18 V CA 2.412 64.693 62.300 -0.032 0.000 1.042 18 V CB -0.912 30.912 31.823 0.000 0.000 0.650 18 V HN 0.749 nan 8.190 nan 0.000 0.450 19 S N 0.147 115.831 115.700 -0.026 0.000 2.555 19 S HA -0.064 4.407 4.470 0.000 0.000 0.230 19 S C 1.634 176.222 174.600 -0.019 0.000 0.978 19 S CA 0.892 59.082 58.200 -0.018 0.000 0.934 19 S CB -0.140 63.053 63.200 -0.010 0.000 0.766 19 S HN 0.759 nan 8.310 nan 0.000 0.533 20 S N -0.173 115.502 115.700 -0.042 0.000 2.632 20 S HA 0.479 4.950 4.470 0.000 0.000 0.237 20 S C 0.041 174.585 174.600 -0.094 0.000 1.037 20 S CA -0.653 57.531 58.200 -0.026 0.000 1.009 20 S CB -0.039 63.149 63.200 -0.020 0.000 0.974 20 S HN 0.365 nan 8.310 nan 0.000 0.544 21 L N 2.302 123.411 121.223 -0.189 0.000 2.388 21 L HA 0.632 4.972 4.340 0.000 0.000 0.264 21 L C -2.700 174.021 176.870 -0.248 0.000 0.998 21 L CA -2.546 52.064 54.840 -0.384 0.000 0.817 21 L CB 2.436 44.230 42.059 -0.441 0.000 1.338 21 L HN -0.023 nan 8.230 nan 0.000 0.414 22 P HA 0.184 nan 4.420 nan 0.000 0.274 22 P C 0.217 177.391 177.300 -0.209 0.000 1.237 22 P CA -0.346 62.654 63.100 -0.167 0.000 0.793 22 P CB 1.114 32.744 31.700 -0.117 0.000 0.977 23 S N 1.491 117.123 115.700 -0.113 0.000 2.374 23 S HA -0.148 4.322 4.470 0.000 0.000 0.227 23 S C 2.150 176.679 174.600 -0.119 0.000 1.037 23 S CA 1.967 60.117 58.200 -0.083 0.000 1.024 23 S CB -1.206 61.981 63.200 -0.020 0.000 0.861 23 S HN 0.801 nan 8.310 nan 0.000 0.456 24 G N 1.228 109.952 108.800 -0.126 0.000 2.440 24 G HA2 -0.165 3.796 3.960 0.000 0.000 0.218 24 G HA3 -0.165 3.796 3.960 0.000 0.000 0.218 24 G C 1.354 175.983 174.900 -0.451 0.000 1.154 24 G CA 0.600 45.649 45.100 -0.086 0.000 0.767 24 G HN 0.436 nan 8.290 nan 0.000 0.552 25 L N -0.032 120.618 121.223 -0.956 0.000 2.093 25 L HA 0.048 4.388 4.340 0.000 0.000 0.208 25 L C 2.839 179.428 176.870 -0.470 0.000 1.085 25 L CA 0.758 55.022 54.840 -0.959 0.000 0.755 25 L CB -0.173 41.312 42.059 -0.957 0.000 0.904 25 L HN 0.238 nan 8.230 nan 0.000 0.435 26 I N -0.247 120.111 120.570 -0.353 0.000 2.179 26 I HA -0.338 3.832 4.170 0.000 0.000 0.242 26 I C 2.048 178.049 176.117 -0.194 0.000 1.088 26 I CA 1.337 62.482 61.300 -0.259 0.000 1.357 26 I CB -0.441 37.470 38.000 -0.148 0.000 1.051 26 I HN 0.247 nan 8.210 nan 0.000 0.409 27 D N 0.572 120.936 120.400 -0.060 0.000 2.182 27 D HA -0.147 4.493 4.640 0.000 0.000 0.201 27 D C 2.379 178.693 176.300 0.023 0.000 0.986 27 D CA 1.247 55.294 54.000 0.079 0.000 0.847 27 D CB -0.139 40.711 40.800 0.084 0.000 0.942 27 D HN 0.211 nan 8.370 nan 0.000 0.467 28 S N 0.344 116.007 115.700 -0.061 0.000 2.383 28 S HA -0.137 4.334 4.470 0.000 0.000 0.229 28 S C 1.960 176.462 174.600 -0.163 0.000 1.030 28 S CA 0.487 58.663 58.200 -0.041 0.000 1.002 28 S CB 0.011 63.209 63.200 -0.003 0.000 0.829 28 S HN 0.239 nan 8.310 nan 0.000 0.467 29 I N 0.108 120.461 120.570 -0.361 0.000 2.226 29 I HA -0.136 4.034 4.170 0.000 0.000 0.245 29 I C 2.046 177.849 176.117 -0.524 0.000 1.100 29 I CA 0.912 61.811 61.300 -0.669 0.000 1.374 29 I CB -1.603 35.809 38.000 -0.979 0.000 1.057 29 I HN 0.431 nan 8.210 nan 0.000 0.413 30 W N 0.281 121.460 121.300 -0.202 0.000 2.358 30 W HA -0.204 4.456 4.660 0.000 0.000 0.303 30 W C 2.421 178.872 176.519 -0.113 0.000 1.208 30 W CA -0.008 57.256 57.345 -0.135 0.000 1.274 30 W CB -0.444 28.967 29.460 -0.082 0.000 1.138 30 W HN 0.037 nan 8.180 nan 0.000 0.515 31 L N 0.047 121.349 121.223 0.132 0.000 2.017 31 L HA -0.203 4.137 4.340 0.000 0.000 0.208 31 L C 2.105 178.980 176.870 0.008 0.000 1.073 31 L CA 1.660 56.540 54.840 0.066 0.000 0.745 31 L CB -1.726 40.366 42.059 0.054 0.000 0.894 31 L HN 0.084 nan 8.230 nan 0.000 0.432 32 I N -0.550 119.991 120.570 -0.049 0.000 2.118 32 I HA -0.377 3.794 4.170 0.000 0.000 0.241 32 I C 2.462 178.535 176.117 -0.073 0.000 1.070 32 I CA 1.509 62.771 61.300 -0.062 0.000 1.327 32 I CB -0.265 37.684 38.000 -0.084 0.000 1.034 32 I HN 0.164 nan 8.210 nan 0.000 0.405 33 I N 0.437 120.953 120.570 -0.091 0.000 2.151 33 I HA -0.344 3.826 4.170 0.000 0.000 0.243 33 I C 2.096 178.199 176.117 -0.022 0.000 1.080 33 I CA 1.560 62.809 61.300 -0.086 0.000 1.339 33 I CB -0.511 37.441 38.000 -0.079 0.000 1.039 33 I HN 0.268 nan 8.210 nan 0.000 0.409 34 D N 0.426 120.848 120.400 0.037 0.000 2.123 34 D HA -0.050 4.590 4.640 0.000 0.000 0.200 34 D C 2.275 178.580 176.300 0.009 0.000 0.976 34 D CA 1.233 55.256 54.000 0.039 0.000 0.831 34 D CB -0.074 40.760 40.800 0.058 0.000 0.974 34 D HN 0.303 nan 8.370 nan 0.000 0.469 35 L N 0.026 121.250 121.223 0.002 0.000 2.446 35 L HA 0.072 4.413 4.340 0.000 0.000 0.219 35 L C 1.162 178.021 176.870 -0.019 0.000 1.116 35 L CA 0.624 55.461 54.840 -0.004 0.000 0.844 35 L CB -0.027 42.033 42.059 0.003 0.000 0.970 35 L HN -0.083 nan 8.230 nan 0.000 0.457 36 N N -1.444 117.232 118.700 -0.040 0.000 2.297 36 N HA 0.081 4.822 4.740 0.000 0.000 0.208 36 N C 1.335 176.788 175.510 -0.095 0.000 1.176 36 N CA 0.167 53.183 53.050 -0.056 0.000 0.882 36 N CB 0.734 39.188 38.487 -0.054 0.000 1.134 36 N HN 0.024 nan 8.380 nan 0.000 0.489 37 L N 0.596 121.741 121.223 -0.129 0.000 2.445 37 L HA 0.303 4.643 4.340 0.000 0.000 0.207 37 L C 0.604 177.412 176.870 -0.103 0.000 1.053 37 L CA 0.771 55.493 54.840 -0.197 0.000 0.841 37 L CB -0.297 41.548 42.059 -0.357 0.000 1.074 37 L HN -0.081 nan 8.230 nan 0.000 0.479 38 K N -0.396 119.970 120.400 -0.056 0.000 2.339 38 K HA 0.396 4.716 4.320 0.000 0.000 0.286 38 K C 0.911 177.510 176.600 -0.002 0.000 1.050 38 K CA 0.741 57.024 56.287 -0.007 0.000 0.956 38 K CB 0.264 32.780 32.500 0.026 0.000 0.990 38 K HN 0.301 nan 8.250 nan 0.000 0.475 39 G N 1.838 110.642 108.800 0.007 0.000 2.195 39 G HA2 -0.243 3.718 3.960 0.000 0.000 0.246 39 G HA3 -0.243 3.718 3.960 0.000 0.000 0.246 39 G C 0.490 175.390 174.900 0.001 0.000 0.984 39 G CA 0.292 45.395 45.100 0.006 0.000 0.633 39 G HN 0.484 nan 8.290 nan 0.000 0.525 40 V N 0.783 120.693 119.914 -0.007 0.000 3.151 40 V HA 0.432 4.553 4.120 0.000 0.000 0.241 40 V C 1.045 177.137 176.094 -0.002 0.000 1.173 40 V CA 1.552 63.848 62.300 -0.008 0.000 1.154 40 V CB 0.327 32.138 31.823 -0.020 0.000 0.898 40 V HN 0.715 nan 8.190 nan 0.000 0.473 41 I N -0.957 119.610 120.570 -0.005 0.000 2.647 41 I HA 0.622 4.792 4.170 0.000 0.000 0.295 41 I C -2.743 173.390 176.117 0.027 0.000 1.078 41 I CA -2.433 58.876 61.300 0.014 0.000 1.048 41 I CB 2.077 40.093 38.000 0.026 0.000 1.239 41 I HN -0.050 nan 8.210 nan 0.000 0.421 42 P HA 0.179 nan 4.420 nan 0.000 0.266 42 P C -1.115 176.233 177.300 0.080 0.000 1.193 42 P CA 0.140 63.270 63.100 0.052 0.000 0.770 42 P CB 0.918 32.643 31.700 0.041 0.000 0.836 43 L N 2.459 123.748 121.223 0.111 0.000 2.385 43 L HA 0.336 4.676 4.340 0.000 0.000 0.273 43 L C 0.558 177.540 176.870 0.186 0.000 0.990 43 L CA -1.065 53.879 54.840 0.174 0.000 0.821 43 L CB 1.619 43.822 42.059 0.239 0.000 1.279 43 L HN 0.255 nan 8.230 nan 0.000 0.412 44 N N 1.588 120.396 118.700 0.180 0.000 2.381 44 N HA -0.051 4.689 4.740 0.000 0.000 0.241 44 N C 0.655 176.323 175.510 0.263 0.000 1.279 44 N CA -0.118 53.029 53.050 0.162 0.000 0.896 44 N CB 0.624 39.174 38.487 0.105 0.000 1.118 44 N HN 0.618 nan 8.380 nan 0.000 0.438 45 D N -0.135 120.369 120.400 0.174 0.000 2.351 45 D HA -0.129 4.511 4.640 0.000 0.000 0.216 45 D C 0.200 176.752 176.300 0.421 0.000 0.968 45 D CA 0.665 54.750 54.000 0.141 0.000 0.899 45 D CB -0.024 40.820 40.800 0.074 0.000 0.907 45 D HN 0.268 nan 8.370 nan 0.000 0.514 46 L N 0.689 122.142 121.223 0.383 0.000 2.372 46 L HA 0.381 4.722 4.340 0.000 0.000 0.273 46 L C -1.278 175.719 176.870 0.210 0.000 0.989 46 L CA -0.660 54.383 54.840 0.337 0.000 0.841 46 L CB 1.459 43.581 42.059 0.105 0.000 1.225 46 L HN -0.118 nan 8.230 nan 0.000 0.414 47 L N 4.279 125.678 121.223 0.293 0.000 2.322 47 L HA 0.527 4.868 4.340 0.000 0.000 0.279 47 L C -0.706 176.235 176.870 0.117 0.000 1.036 47 L CA -0.989 53.923 54.840 0.121 0.000 0.807 47 L CB 1.298 43.427 42.059 0.117 0.000 1.226 47 L HN 0.521 nan 8.230 nan 0.000 0.433 48 H N 2.204 121.032 119.070 -0.404 0.000 2.458 48 H HA 0.503 5.060 4.556 0.001 0.000 0.330 48 H C -1.145 173.871 175.328 -0.520 0.000 1.111 48 H CA -0.860 55.055 56.048 -0.221 0.000 1.245 48 H CB 1.129 30.784 29.762 -0.179 0.000 1.456 48 H HN 0.242 nan 8.280 nan 0.000 0.488 49 F N 1.471 121.601 119.950 0.301 0.000 2.610 49 F HA 0.209 4.736 4.527 0.000 0.000 0.355 49 F C -0.047 175.846 175.800 0.156 0.000 1.140 49 F CA -0.872 57.248 58.000 0.201 0.000 1.037 49 F CB 0.959 40.032 39.000 0.122 0.000 1.287 49 F HN 0.424 nan 8.300 nan 0.000 0.457 50 D N 2.744 123.326 120.400 0.304 0.000 2.302 50 D HA 0.430 5.070 4.640 0.000 0.000 0.248 50 D C -0.833 175.609 176.300 0.237 0.000 1.094 50 D CA -0.072 54.061 54.000 0.222 0.000 0.897 50 D CB 1.031 41.934 40.800 0.171 0.000 1.200 50 D HN 0.121 nan 8.370 nan 0.000 0.429 51 L N 2.990 124.332 121.223 0.199 0.000 2.276 51 L HA 0.407 4.747 4.340 0.000 0.000 0.286 51 L C -0.683 176.360 176.870 0.288 0.000 1.024 51 L CA -0.265 54.715 54.840 0.233 0.000 0.826 51 L CB 0.562 42.745 42.059 0.205 0.000 1.211 51 L HN 0.318 nan 8.230 nan 0.000 0.422 52 L N 2.471 123.841 121.223 0.245 0.000 2.330 52 L HA 0.519 4.859 4.340 0.000 0.000 0.271 52 L C 0.344 177.225 176.870 0.019 0.000 1.013 52 L CA -0.896 54.022 54.840 0.130 0.000 0.816 52 L CB 1.637 43.735 42.059 0.066 0.000 1.287 52 L HN 0.451 nan 8.230 nan 0.000 0.435 53 N N 2.030 120.499 118.700 -0.384 0.000 2.415 53 N HA -0.004 4.736 4.740 0.000 0.000 0.250 53 N C -0.626 174.730 175.510 -0.258 0.000 1.127 53 N CA 0.032 52.663 53.050 -0.698 0.000 0.945 53 N CB 0.121 37.877 38.487 -1.219 0.000 1.196 53 N HN 0.452 nan 8.380 nan 0.000 0.499 54 N N 3.436 122.078 118.700 -0.098 0.000 2.767 54 N HA 0.098 4.838 4.740 0.000 0.000 0.238 54 N C -0.492 175.000 175.510 -0.031 0.000 1.083 54 N CA -0.089 52.937 53.050 -0.039 0.000 0.964 54 N CB -0.649 37.851 38.487 0.021 0.000 1.252 54 N HN 0.589 nan 8.380 nan 0.000 0.512 55 N N 2.575 121.240 118.700 -0.058 0.000 2.721 55 N HA -0.229 4.512 4.740 0.000 0.000 0.249 55 N C 0.741 176.246 175.510 -0.009 0.000 1.072 55 N CA 1.676 54.706 53.050 -0.033 0.000 0.710 55 N CB -1.102 37.377 38.487 -0.014 0.000 0.993 55 N HN 0.870 nan 8.380 nan 0.000 0.547 56 G N -2.290 106.504 108.800 -0.011 0.000 2.232 56 G HA2 -0.290 3.670 3.960 0.000 0.000 0.226 56 G HA3 -0.290 3.670 3.960 0.000 0.000 0.226 56 G C 0.197 175.168 174.900 0.118 0.000 0.996 56 G CA 0.498 45.628 45.100 0.051 0.000 0.626 56 G HN 0.548 nan 8.290 nan 0.000 0.509 57 K N -0.326 120.135 120.400 0.103 0.000 2.258 57 K HA 0.751 5.072 4.320 0.000 0.000 0.236 57 K C 0.025 176.752 176.600 0.211 0.000 1.008 57 K CA -0.594 55.787 56.287 0.156 0.000 0.869 57 K CB 2.371 34.928 32.500 0.096 0.000 1.171 57 K HN 0.087 nan 8.250 nan 0.000 0.447 58 V N 1.625 121.707 119.914 0.280 0.000 2.432 58 V HA 0.284 4.405 4.120 0.000 0.000 0.275 58 V C -0.420 175.810 176.094 0.226 0.000 1.043 58 V CA -0.439 62.058 62.300 0.328 0.000 0.925 58 V CB 1.398 33.448 31.823 0.379 0.000 0.985 58 V HN 0.711 nan 8.190 nan 0.000 0.466 59 T N 4.704 119.374 114.554 0.193 0.000 2.794 59 T HA 0.514 4.864 4.350 0.000 0.000 0.280 59 T C -0.248 174.574 174.700 0.203 0.000 0.987 59 T CA -0.311 61.891 62.100 0.169 0.000 0.993 59 T CB 1.579 70.527 68.868 0.133 0.000 0.939 59 T HN 0.351 nan 8.240 nan 0.000 0.449 60 V N 3.569 123.606 119.914 0.205 0.000 2.439 60 V HA 0.315 4.435 4.120 0.000 0.000 0.282 60 V C -0.286 175.987 176.094 0.299 0.000 1.039 60 V CA -0.707 61.743 62.300 0.250 0.000 0.913 60 V CB 1.006 32.959 31.823 0.217 0.000 0.983 60 V HN 0.882 nan 8.190 nan 0.000 0.460 61 H N 4.498 123.702 119.070 0.223 0.000 2.595 61 H HA 0.463 5.019 4.556 0.000 0.000 0.313 61 H C -0.986 174.454 175.328 0.187 0.000 1.023 61 H CA -0.650 55.505 56.048 0.179 0.000 1.218 61 H CB 0.964 30.787 29.762 0.101 0.000 1.403 61 H HN 0.561 nan 8.280 nan 0.000 0.477 62 F N 5.475 125.255 119.950 -0.283 0.000 2.420 62 F HA 0.446 4.973 4.527 0.000 0.000 0.352 62 F C -0.491 175.062 175.800 -0.410 0.000 1.108 62 F CA -0.078 57.704 58.000 -0.363 0.000 1.162 62 F CB 0.588 39.430 39.000 -0.263 0.000 1.118 62 F HN 0.552 nan 8.300 nan 0.000 0.510 63 S N 5.783 120.617 115.700 -1.443 0.000 2.651 63 S HA 0.758 5.228 4.470 0.000 0.000 0.279 63 S C -1.282 172.470 174.600 -1.412 0.000 1.148 63 S CA -0.699 56.695 58.200 -1.344 0.000 0.837 63 S CB 2.131 65.040 63.200 -0.485 0.000 1.138 63 S HN 0.984 nan 8.310 nan 0.000 0.478 64 Q N 0.033 119.259 119.800 -0.957 0.000 2.648 64 Q HA 0.571 4.912 4.340 0.000 0.000 0.300 64 Q C -1.592 174.121 176.000 -0.478 0.000 0.954 64 Q CA -1.049 54.319 55.803 -0.726 0.000 0.757 64 Q CB 1.027 29.536 28.738 -0.381 0.000 1.482 64 Q HN 0.633 nan 8.270 nan 0.000 0.437 65 E N 0.768 120.741 120.200 -0.379 0.000 2.319 65 E HA 0.205 4.556 4.350 0.000 0.000 0.268 65 E C -0.679 175.842 176.600 -0.131 0.000 1.050 65 E CA -0.369 55.892 56.400 -0.231 0.000 0.878 65 E CB 0.616 30.210 29.700 -0.176 0.000 1.066 65 E HN 0.801 nan 8.360 nan 0.000 0.406 66 N N 0.319 118.963 118.700 -0.093 0.000 2.740 66 N HA -0.193 4.548 4.740 0.000 0.000 0.248 66 N C -0.975 174.504 175.510 -0.052 0.000 1.062 66 N CA 0.798 53.813 53.050 -0.058 0.000 0.704 66 N CB -0.468 37.996 38.487 -0.038 0.000 0.968 66 N HN 0.283 nan 8.380 nan 0.000 0.547 67 S N -1.254 114.404 115.700 -0.071 0.000 2.556 67 S HA 0.457 4.928 4.470 0.000 0.000 0.280 67 S C 0.186 174.746 174.600 -0.067 0.000 1.141 67 S CA -0.117 58.051 58.200 -0.054 0.000 0.883 67 S CB 1.262 64.437 63.200 -0.043 0.000 1.103 67 S HN 0.328 nan 8.310 nan 0.000 0.453 68 S N 2.142 117.818 115.700 -0.039 0.000 2.575 68 S HA 0.333 4.804 4.470 0.000 0.000 0.237 68 S C 0.048 174.633 174.600 -0.025 0.000 0.975 68 S CA -0.293 57.884 58.200 -0.037 0.000 0.960 68 S CB 0.116 63.303 63.200 -0.020 0.000 0.822 68 S HN 0.504 nan 8.310 nan 0.000 0.472 69 V N 2.537 122.441 119.914 -0.017 0.000 2.432 69 V HA 0.424 4.544 4.120 0.000 0.000 0.271 69 V C 0.074 176.173 176.094 0.009 0.000 1.046 69 V CA 0.007 62.322 62.300 0.026 0.000 0.945 69 V CB 0.820 32.686 31.823 0.073 0.000 0.992 69 V HN 0.524 nan 8.190 nan 0.000 0.471 73 I N 2.520 123.165 120.570 0.125 0.000 2.439 73 I HA 0.349 4.520 4.170 0.000 0.000 0.285 73 I C -1.042 175.140 176.117 0.109 0.000 1.021 73 I CA -0.225 61.136 61.300 0.102 0.000 1.091 73 I CB 2.014 40.072 38.000 0.096 0.000 1.242 73 I HN 0.476 nan 8.210 nan 0.000 0.439 74 D N 7.533 127.984 120.400 0.086 0.000 2.312 74 D HA 0.448 5.089 4.640 0.000 0.000 0.252 74 D C -0.210 176.137 176.300 0.078 0.000 1.150 74 D CA 0.079 54.129 54.000 0.084 0.000 0.870 74 D CB 1.302 42.138 40.800 0.059 0.000 1.153 74 D HN 0.292 nan 8.370 nan 0.000 0.457 75 L N 3.454 124.743 121.223 0.110 0.000 2.322 75 L HA 0.344 4.684 4.340 0.000 0.000 0.269 75 L C -1.326 175.560 176.870 0.027 0.000 1.012 75 L CA -1.816 53.086 54.840 0.105 0.000 0.815 75 L CB 2.283 44.511 42.059 0.283 0.000 1.295 75 L HN 0.168 nan 8.230 nan 0.000 0.438 76 P HA -0.022 nan 4.420 nan 0.000 0.245 76 P C 0.062 177.191 177.300 -0.286 0.000 1.212 76 P CA 0.394 63.342 63.100 -0.253 0.000 0.774 76 P CB 0.074 31.556 31.700 -0.362 0.000 0.999 77 F N 1.070 121.061 119.950 0.068 0.000 2.471 77 F HA 0.097 4.624 4.527 0.000 0.000 0.353 77 F C 1.481 177.360 175.800 0.132 0.000 1.113 77 F CA -0.093 57.963 58.000 0.092 0.000 1.262 77 F CB -0.142 38.912 39.000 0.091 0.000 1.146 77 F HN -0.236 nan 8.300 nan 0.000 0.578 78 S N 1.887 117.773 115.700 0.310 0.000 2.562 78 S HA 0.054 4.524 4.470 0.000 0.000 0.281 78 S C -0.676 174.090 174.600 0.277 0.000 1.333 78 S CA -0.474 57.864 58.200 0.229 0.000 1.052 78 S CB 0.162 63.449 63.200 0.145 0.000 0.884 78 S HN 0.504 nan 8.310 nan 0.000 0.506 79 Y N 2.028 122.382 120.300 0.090 0.000 2.304 79 Y HA 0.446 4.997 4.550 0.001 0.000 0.327 79 Y C 0.295 176.032 175.900 -0.271 0.000 1.209 79 Y CA 0.018 58.121 58.100 0.006 0.000 1.299 79 Y CB 0.824 39.304 38.460 0.034 0.000 1.249 79 Y HN 0.572 nan 8.280 nan 0.000 0.519 80 S N 2.455 117.246 115.700 -1.516 0.000 2.538 80 S HA 0.212 4.682 4.470 0.000 0.000 0.288 80 S C 0.564 174.478 174.600 -1.144 0.000 1.108 80 S CA -0.152 57.348 58.200 -1.166 0.000 0.971 80 S CB 1.063 63.513 63.200 -1.250 0.000 1.041 80 S HN 0.893 nan 8.310 nan 0.000 0.483 81 T N 1.664 115.938 114.554 -0.466 0.000 2.977 81 T HA -0.001 4.349 4.350 0.000 0.000 0.271 81 T C 1.542 176.117 174.700 -0.208 0.000 1.105 81 T CA 0.997 62.974 62.100 -0.205 0.000 1.116 81 T CB -0.316 68.549 68.868 -0.006 0.000 0.878 81 T HN 0.643 nan 8.240 nan 0.000 0.509 82 A N -0.214 122.441 122.820 -0.275 0.000 2.238 82 A HA 0.307 4.627 4.320 0.000 0.000 0.208 82 A C 0.203 177.764 177.584 -0.038 0.000 1.177 82 A CA -0.261 51.694 52.037 -0.136 0.000 0.804 82 A CB -0.540 18.395 19.000 -0.108 0.000 0.823 82 A HN 0.506 nan 8.150 nan 0.000 0.482 83 Y N 0.954 121.127 120.300 -0.211 0.000 2.336 83 Y HA 0.323 4.873 4.550 0.000 0.000 0.331 83 Y C -1.836 173.992 175.900 -0.120 0.000 1.211 83 Y CA -3.178 54.812 58.100 -0.183 0.000 1.346 83 Y CB -0.163 38.149 38.460 -0.246 0.000 1.271 83 Y HN 0.148 nan 8.280 nan 0.000 0.538 84 P HA -0.030 nan 4.420 nan 0.000 0.267 84 P C 0.548 177.868 177.300 0.033 0.000 1.200 84 P CA 0.246 63.346 63.100 0.001 0.000 0.772 84 P CB 0.856 32.517 31.700 -0.064 0.000 0.855 85 S N 2.582 118.297 115.700 0.026 0.000 2.406 85 S HA -0.081 4.389 4.470 0.000 0.000 0.228 85 S C 0.894 175.527 174.600 0.054 0.000 1.020 85 S CA 0.257 58.496 58.200 0.065 0.000 0.965 85 S CB -0.144 63.089 63.200 0.054 0.000 0.798 85 S HN 0.706 nan 8.310 nan 0.000 0.488 86 R N 0.450 120.943 120.500 -0.012 0.000 2.774 86 R HA 0.737 5.077 4.340 0.000 0.000 0.272 86 R C -0.969 175.249 176.300 -0.137 0.000 1.000 86 R CA -1.014 55.078 56.100 -0.013 0.000 0.906 86 R CB 1.220 31.538 30.300 0.029 0.000 1.227 86 R HN 0.453 nan 8.270 nan 0.000 0.468 87 I N -1.900 118.635 120.570 -0.058 0.000 3.145 87 I HA 0.671 4.841 4.170 0.000 0.000 0.313 87 I C -1.575 174.634 176.117 0.154 0.000 1.122 87 I CA -1.200 60.020 61.300 -0.133 0.000 0.987 87 I CB 2.331 40.297 38.000 -0.056 0.000 1.236 87 I HN 0.398 nan 8.210 nan 0.000 0.453 88 F N 1.619 121.645 119.950 0.127 0.000 2.561 88 F HA 0.828 5.355 4.527 0.000 0.000 0.321 88 F C 0.255 176.216 175.800 0.270 0.000 1.065 88 F CA -1.553 56.573 58.000 0.210 0.000 0.934 88 F CB 1.989 41.068 39.000 0.131 0.000 1.215 88 F HN 0.674 nan 8.300 nan 0.000 0.471 89 A N 2.246 125.422 122.820 0.594 0.000 2.318 89 A HA 0.739 5.059 4.320 0.000 0.000 0.317 89 A C -1.888 176.178 177.584 0.803 0.000 1.159 89 A CA -0.440 51.900 52.037 0.505 0.000 0.799 89 A CB 0.716 19.849 19.000 0.221 0.000 1.194 89 A HN 0.534 nan 8.150 nan 0.000 0.479 90 F N 2.133 122.432 119.950 0.583 0.000 2.540 90 F HA 0.607 5.135 4.527 0.000 0.000 0.317 90 F C -1.223 174.698 175.800 0.202 0.000 1.104 90 F CA -1.284 56.948 58.000 0.387 0.000 0.913 90 F CB 2.176 41.337 39.000 0.268 0.000 1.170 90 F HN 0.490 nan 8.300 nan 0.000 0.450 91 D N 4.281 124.237 120.400 -0.739 0.000 2.461 91 D HA 0.182 4.822 4.640 0.000 0.000 0.240 91 D C 0.203 175.857 176.300 -1.077 0.000 1.094 91 D CA -0.360 53.077 54.000 -0.939 0.000 0.868 91 D CB 0.815 40.896 40.800 -1.198 0.000 1.062 91 D HN 0.609 nan 8.370 nan 0.000 0.530 92 D N 2.557 122.343 120.400 -1.024 0.000 2.363 92 D HA 0.098 4.738 4.640 0.000 0.000 0.226 92 D C 1.476 177.594 176.300 -0.303 0.000 1.020 92 D CA 0.697 54.317 54.000 -0.632 0.000 0.892 92 D CB -0.025 40.621 40.800 -0.256 0.000 0.900 92 D HN 0.582 nan 8.370 nan 0.000 0.531 93 G N -0.288 108.285 108.800 -0.379 0.000 2.232 93 G HA2 -0.280 3.680 3.960 0.000 0.000 0.226 93 G HA3 -0.280 3.680 3.960 0.000 0.000 0.226 93 G C 0.959 175.480 174.900 -0.633 0.000 0.996 93 G CA 0.359 45.184 45.100 -0.458 0.000 0.626 93 G HN 0.522 nan 8.290 nan 0.000 0.509 94 H N -0.663 118.339 119.070 -0.113 0.000 2.916 94 H HA 0.258 4.814 4.556 0.001 0.000 0.229 94 H C 1.223 176.533 175.328 -0.029 0.000 0.917 94 H CA 0.237 56.250 56.048 -0.058 0.000 1.048 94 H CB 1.010 30.753 29.762 -0.031 0.000 1.417 94 H HN 0.293 nan 8.280 nan 0.000 0.445 95 R N 1.315 121.873 120.500 0.096 0.000 2.740 95 R HA 0.432 4.772 4.340 0.000 0.000 0.282 95 R C -0.733 175.605 176.300 0.063 0.000 0.969 95 R CA -0.420 55.769 56.100 0.148 0.000 0.918 95 R CB 2.511 32.946 30.300 0.226 0.000 1.175 95 R HN 0.183 nan 8.270 nan 0.000 0.464 96 E N 0.801 121.099 120.200 0.164 0.000 2.222 96 E HA 0.426 4.777 4.350 0.000 0.000 0.267 96 E C -1.167 175.751 176.600 0.529 0.000 0.884 96 E CA -0.707 55.844 56.400 0.251 0.000 0.764 96 E CB 2.649 32.511 29.700 0.270 0.000 1.169 96 E HN 0.402 nan 8.360 nan 0.000 0.413 97 T N 1.714 116.638 114.554 0.616 0.000 2.993 97 T HA 0.417 4.767 4.350 0.000 0.000 0.312 97 T C -0.365 174.620 174.700 0.474 0.000 1.115 97 T CA -0.670 61.783 62.100 0.588 0.000 1.027 97 T CB 0.834 69.976 68.868 0.456 0.000 1.116 97 T HN 0.287 nan 8.240 nan 0.000 0.464 98 I N 4.205 124.966 120.570 0.318 0.000 2.325 98 I HA 0.571 4.741 4.170 0.000 0.000 0.291 98 I C -0.051 176.145 176.117 0.132 0.000 1.019 98 I CA -0.560 60.802 61.300 0.104 0.000 1.302 98 I CB 0.621 38.535 38.000 -0.143 0.000 1.401 98 I HN 0.480 nan 8.210 nan 0.000 0.485 99 L N 4.608 125.913 121.223 0.135 0.000 2.403 99 L HA 0.685 5.026 4.340 0.000 0.000 0.253 99 L C -1.376 175.456 176.870 -0.064 0.000 1.045 99 L CA -1.164 53.718 54.840 0.069 0.000 0.845 99 L CB 1.766 43.903 42.059 0.130 0.000 1.447 99 L HN 0.337 nan 8.230 nan 0.000 0.411 100 L N 0.551 121.701 121.223 -0.121 0.000 2.399 100 L HA 0.378 4.718 4.340 0.000 0.000 0.266 100 L C -1.603 175.049 176.870 -0.363 0.000 1.114 100 L CA -1.535 53.153 54.840 -0.255 0.000 0.804 100 L CB 0.883 42.843 42.059 -0.165 0.000 1.146 100 L HN 0.484 nan 8.230 nan 0.000 0.451 101 P HA -0.230 nan 4.420 nan 0.000 0.215 101 P C 1.353 178.555 177.300 -0.163 0.000 1.157 101 P CA 1.711 64.476 63.100 -0.559 0.000 0.874 101 P CB 0.176 31.559 31.700 -0.527 0.000 0.790 102 A N -0.680 122.058 122.820 -0.138 0.000 1.986 102 A HA -0.216 4.104 4.320 0.000 0.000 0.220 102 A C 1.313 178.872 177.584 -0.042 0.000 1.171 102 A CA 1.416 53.413 52.037 -0.067 0.000 0.640 102 A CB -1.092 17.870 19.000 -0.062 0.000 0.811 102 A HN 0.240 nan 8.150 nan 0.000 0.451 105 L N 0.000 121.218 121.223 -0.008 0.000 2.949 105 L HA 0.000 4.340 4.340 0.000 0.000 0.249 105 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 105 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502