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 2q1e_1_A DATA FIRST_RESID -1 DATA SEQUENCE ATDIQMTQSP SSLSASVGDR VTITcQASQD INNYLIWYQQ KPGQAPKLLI DATA SEQUENCE YDASTLETGV PSRFSGSGSG TEFTFTISSL QPEDLATYHc QQYDNLPYTF DATA SEQUENCE GQGTKLEIK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 -1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 -1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 0 T N -1.774 112.774 114.554 -0.010 0.000 3.284 0 T HA 0.112 4.462 4.350 -0.000 0.000 0.252 0 T C 0.077 174.774 174.700 -0.006 0.000 1.144 0 T CA 0.384 62.481 62.100 -0.006 0.000 1.021 0 T CB -0.618 68.247 68.868 -0.004 0.000 0.984 0 T HN 0.362 nan 8.240 nan 0.000 0.545 1 D N 1.556 121.948 120.400 -0.012 0.000 2.399 1 D HA 0.230 4.870 4.640 -0.000 0.000 0.241 1 D C 0.490 176.786 176.300 -0.007 0.000 1.133 1 D CA -0.411 53.581 54.000 -0.013 0.000 0.890 1 D CB 0.696 41.481 40.800 -0.025 0.000 1.201 1 D HN 0.374 nan 8.370 nan 0.000 0.432 2 I N 1.790 122.362 120.570 0.004 0.000 2.533 2 I HA -0.055 4.115 4.170 -0.000 0.000 0.284 2 I C 0.637 176.749 176.117 -0.008 0.000 1.109 2 I CA -0.028 61.278 61.300 0.010 0.000 1.412 2 I CB 0.423 38.441 38.000 0.031 0.000 1.396 2 I HN 0.044 nan 8.210 nan 0.000 0.543 3 Q N 6.618 126.413 119.800 -0.008 0.000 2.303 3 Q HA 0.407 4.747 4.340 -0.000 0.000 0.257 3 Q C -0.872 175.119 176.000 -0.015 0.000 0.941 3 Q CA -0.235 55.554 55.803 -0.024 0.000 0.931 3 Q CB 1.100 29.828 28.738 -0.017 0.000 1.215 3 Q HN 0.383 nan 8.270 nan 0.000 0.437 4 M N 2.273 121.852 119.600 -0.036 0.000 2.180 4 M HA 0.410 4.890 4.480 -0.000 0.000 0.350 4 M C -0.516 175.771 176.300 -0.022 0.000 1.125 4 M CA -0.233 55.050 55.300 -0.028 0.000 1.031 4 M CB 1.302 33.876 32.600 -0.043 0.000 1.623 4 M HN 0.407 nan 8.290 nan 0.000 0.451 5 T N 3.752 118.309 114.554 0.004 0.000 2.841 5 T HA 0.552 4.902 4.350 -0.000 0.000 0.283 5 T C -0.518 174.207 174.700 0.040 0.000 1.000 5 T CA -0.510 61.600 62.100 0.018 0.000 0.977 5 T CB 1.832 70.715 68.868 0.025 0.000 0.979 5 T HN 0.547 nan 8.240 nan 0.000 0.446 6 Q N 1.336 121.161 119.800 0.042 0.000 2.377 6 Q HA 0.739 5.079 4.340 -0.000 0.000 0.271 6 Q C -1.073 174.967 176.000 0.068 0.000 1.077 6 Q CA -0.808 55.039 55.803 0.073 0.000 0.820 6 Q CB 2.436 31.210 28.738 0.060 0.000 1.347 6 Q HN 0.559 nan 8.270 nan 0.000 0.444 7 S N 1.520 117.274 115.700 0.091 0.000 2.536 7 S HA 0.595 5.064 4.470 -0.000 0.000 0.271 7 S C -2.715 171.927 174.600 0.069 0.000 1.134 7 S CA -1.349 56.891 58.200 0.066 0.000 0.897 7 S CB 1.368 64.603 63.200 0.058 0.000 1.094 7 S HN 0.260 nan 8.310 nan 0.000 0.473 8 P HA 0.186 nan 4.420 nan 0.000 0.272 8 P C 0.505 177.823 177.300 0.031 0.000 1.240 8 P CA -0.282 62.837 63.100 0.033 0.000 0.791 8 P CB 0.456 32.170 31.700 0.024 0.000 0.978 9 S N -1.094 114.619 115.700 0.022 0.000 2.446 9 S HA 0.063 4.533 4.470 -0.000 0.000 0.225 9 S C 0.572 175.177 174.600 0.009 0.000 1.016 9 S CA 0.492 58.699 58.200 0.012 0.000 0.943 9 S CB -0.514 62.693 63.200 0.011 0.000 0.786 9 S HN 0.540 nan 8.310 nan 0.000 0.508 10 S N 0.823 116.532 115.700 0.015 0.000 2.638 10 S HA 0.817 5.286 4.470 -0.000 0.000 0.274 10 S C -1.175 173.438 174.600 0.021 0.000 1.157 10 S CA -0.906 57.305 58.200 0.019 0.000 0.826 10 S CB 1.976 65.186 63.200 0.018 0.000 1.139 10 S HN 0.784 nan 8.310 nan 0.000 0.474 11 L N -0.298 120.940 121.223 0.025 0.000 2.643 11 L HA 0.670 5.010 4.340 -0.000 0.000 0.256 11 L C -2.072 174.813 176.870 0.026 0.000 0.931 11 L CA -0.352 54.502 54.840 0.022 0.000 0.895 11 L CB 1.757 43.827 42.059 0.019 0.000 1.430 11 L HN 0.774 nan 8.230 nan 0.000 0.419 12 S N 2.364 118.077 115.700 0.021 0.000 2.473 12 S HA 0.965 5.435 4.470 -0.000 0.000 0.307 12 S C -0.326 174.284 174.600 0.017 0.000 1.094 12 S CA -0.112 58.101 58.200 0.022 0.000 1.070 12 S CB 1.678 64.890 63.200 0.019 0.000 1.019 12 S HN 0.930 nan 8.310 nan 0.000 0.480 13 A N 2.115 124.947 122.820 0.020 0.000 2.566 13 A HA 0.864 5.184 4.320 -0.000 0.000 0.292 13 A C -0.493 177.101 177.584 0.017 0.000 1.112 13 A CA -0.744 51.301 52.037 0.014 0.000 0.707 13 A CB 1.333 20.338 19.000 0.009 0.000 1.302 13 A HN 0.618 nan 8.150 nan 0.000 0.409 14 S N -0.408 115.299 115.700 0.012 0.000 2.654 14 S HA 0.501 4.971 4.470 -0.000 0.000 0.283 14 S C 0.139 174.747 174.600 0.013 0.000 1.180 14 S CA -0.565 57.642 58.200 0.012 0.000 1.021 14 S CB 1.461 64.666 63.200 0.007 0.000 1.018 14 S HN 0.691 nan 8.310 nan 0.000 0.532 15 V N 2.177 122.100 119.914 0.016 0.000 2.694 15 V HA 0.343 4.463 4.120 -0.000 0.000 0.306 15 V C 1.488 177.586 176.094 0.007 0.000 1.054 15 V CA 1.810 64.120 62.300 0.016 0.000 1.161 15 V CB 0.073 31.905 31.823 0.016 0.000 0.916 15 V HN 1.290 nan 8.190 nan 0.000 0.490 16 G N 3.784 112.586 108.800 0.003 0.000 2.213 16 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.236 16 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.236 16 G C -0.022 174.872 174.900 -0.011 0.000 0.991 16 G CA 0.054 45.151 45.100 -0.006 0.000 0.629 16 G HN 0.667 nan 8.290 nan 0.000 0.517 17 D N 0.425 120.820 120.400 -0.008 0.000 2.372 17 D HA 0.413 5.053 4.640 -0.000 0.000 0.243 17 D C 0.874 177.159 176.300 -0.025 0.000 1.121 17 D CA -0.232 53.759 54.000 -0.015 0.000 0.898 17 D CB 0.709 41.503 40.800 -0.010 0.000 1.202 17 D HN 0.416 nan 8.370 nan 0.000 0.428 18 R N 1.250 121.729 120.500 -0.034 0.000 2.347 18 R HA 0.305 4.645 4.340 -0.000 0.000 0.304 18 R C -1.122 175.145 176.300 -0.056 0.000 1.072 18 R CA -0.283 55.786 56.100 -0.051 0.000 0.980 18 R CB 0.311 30.579 30.300 -0.053 0.000 0.986 18 R HN 0.134 nan 8.270 nan 0.000 0.448 19 V N 4.062 123.930 119.914 -0.077 0.000 2.495 19 V HA 0.363 4.483 4.120 -0.000 0.000 0.298 19 V C -0.342 175.679 176.094 -0.121 0.000 1.031 19 V CA -0.574 61.676 62.300 -0.083 0.000 0.871 19 V CB 2.100 33.873 31.823 -0.082 0.000 0.988 19 V HN 0.827 nan 8.190 nan 0.000 0.432 20 T N 6.434 120.933 114.554 -0.091 0.000 2.841 20 T HA 0.691 5.041 4.350 -0.000 0.000 0.285 20 T C -0.469 174.200 174.700 -0.050 0.000 0.991 20 T CA -0.231 61.812 62.100 -0.096 0.000 0.966 20 T CB 1.106 69.930 68.868 -0.072 0.000 0.962 20 T HN 0.678 nan 8.240 nan 0.000 0.438 21 I N 0.534 121.077 120.570 -0.045 0.000 2.785 21 I HA 0.895 5.064 4.170 -0.000 0.000 0.302 21 I C -0.312 175.872 176.117 0.111 0.000 1.069 21 I CA -0.968 60.345 61.300 0.021 0.000 1.045 21 I CB 2.647 40.652 38.000 0.009 0.000 1.236 21 I HN 0.615 nan 8.210 nan 0.000 0.429 22 T N 1.381 116.058 114.554 0.205 0.000 2.908 22 T HA 0.634 4.984 4.350 -0.000 0.000 0.290 22 T C -0.829 174.101 174.700 0.383 0.000 1.034 22 T CA -0.745 61.529 62.100 0.291 0.000 1.010 22 T CB 1.558 70.526 68.868 0.168 0.000 1.068 22 T HN 0.928 nan 8.240 nan 0.000 0.481 23 c N 2.486 121.337 118.600 0.419 0.000 2.547 23 c HA 0.779 5.349 4.570 -0.000 0.000 0.313 23 c C -0.943 173.305 174.090 0.263 0.000 1.191 23 c CA -0.283 56.199 56.329 0.255 0.000 1.474 23 c CB 0.899 43.420 42.510 0.018 0.000 2.081 23 c HN 1.192 nan 8.230 nan 0.000 0.476 24 Q N 3.937 123.837 119.800 0.166 0.000 2.337 24 Q HA 0.728 5.068 4.340 -0.000 0.000 0.270 24 Q C -0.825 175.252 176.000 0.128 0.000 1.043 24 Q CA -0.307 55.592 55.803 0.161 0.000 0.794 24 Q CB 1.899 30.696 28.738 0.098 0.000 1.281 24 Q HN 1.028 nan 8.270 nan 0.000 0.446 25 A N 2.125 125.049 122.820 0.174 0.000 2.306 25 A HA 0.410 4.729 4.320 -0.000 0.000 0.314 25 A C 0.754 178.387 177.584 0.080 0.000 1.164 25 A CA -0.071 52.036 52.037 0.117 0.000 0.822 25 A CB 0.974 20.073 19.000 0.164 0.000 1.130 25 A HN 0.989 nan 8.150 nan 0.000 0.496 26 S N 1.465 117.195 115.700 0.049 0.000 2.481 26 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 26 S C 0.564 175.186 174.600 0.037 0.000 0.996 26 S CA 0.806 59.027 58.200 0.035 0.000 0.942 26 S CB -0.241 62.970 63.200 0.020 0.000 0.768 26 S HN 0.760 nan 8.310 nan 0.000 0.520 27 Q N 0.385 120.214 119.800 0.048 0.000 2.456 27 Q HA 0.382 4.721 4.340 -0.000 0.000 0.283 27 Q C -1.609 174.434 176.000 0.071 0.000 1.084 27 Q CA -1.028 54.804 55.803 0.049 0.000 0.801 27 Q CB 1.020 29.783 28.738 0.042 0.000 1.434 27 Q HN 0.116 nan 8.270 nan 0.000 0.419 28 D N 2.010 122.448 120.400 0.063 0.000 2.531 28 D HA 0.002 4.642 4.640 -0.000 0.000 0.239 28 D C 0.102 176.460 176.300 0.096 0.000 1.144 28 D CA 0.557 54.602 54.000 0.075 0.000 0.869 28 D CB 0.621 41.450 40.800 0.049 0.000 1.160 28 D HN 0.614 nan 8.370 nan 0.000 0.484 29 I N 0.305 120.958 120.570 0.137 0.000 3.817 29 I HA 0.199 4.368 4.170 -0.000 0.000 0.325 29 I C 0.841 177.026 176.117 0.113 0.000 1.550 29 I CA -0.836 60.540 61.300 0.126 0.000 1.100 29 I CB -0.071 37.975 38.000 0.076 0.000 1.216 29 I HN 0.277 nan 8.210 nan 0.000 0.481 30 N N 3.632 122.381 118.700 0.080 0.000 1.170 30 N HA -0.295 4.445 4.740 -0.000 0.000 0.121 30 N C 0.401 175.895 175.510 -0.027 0.000 0.786 30 N CA 2.455 55.480 53.050 -0.042 0.000 0.876 30 N CB -0.844 37.523 38.487 -0.199 0.000 1.094 30 N HN 0.735 nan 8.380 nan 0.000 0.586 31 N N 0.343 118.863 118.700 -0.300 0.000 2.235 31 N HA 0.047 4.787 4.740 -0.000 0.000 0.209 31 N C -0.589 174.755 175.510 -0.276 0.000 1.122 31 N CA 0.385 53.330 53.050 -0.176 0.000 0.845 31 N CB -0.389 37.992 38.487 -0.175 0.000 1.004 31 N HN 0.395 nan 8.380 nan 0.000 0.499 32 Y N 1.126 121.279 120.300 -0.245 0.000 2.735 32 Y HA 0.441 4.990 4.550 -0.000 0.000 0.354 32 Y C -0.222 175.139 175.900 -0.898 0.000 1.288 32 Y CA -1.033 56.597 58.100 -0.783 0.000 1.836 32 Y CB -0.249 37.691 38.460 -0.866 0.000 1.920 32 Y HN 0.076 nan 8.280 nan 0.000 0.438 33 L N 1.669 122.718 121.223 -0.290 0.000 2.436 33 L HA 0.670 5.010 4.340 -0.000 0.000 0.268 33 L C -1.291 175.629 176.870 0.084 0.000 0.974 33 L CA -0.535 54.151 54.840 -0.257 0.000 0.826 33 L CB 1.595 43.190 42.059 -0.773 0.000 1.291 33 L HN 0.187 nan 8.230 nan 0.000 0.406 34 I N 3.336 123.966 120.570 0.101 0.000 2.493 34 I HA 0.406 4.576 4.170 -0.000 0.000 0.298 34 I C -1.269 174.824 176.117 -0.040 0.000 0.998 34 I CA -0.282 61.120 61.300 0.170 0.000 1.137 34 I CB 1.658 39.771 38.000 0.189 0.000 1.310 34 I HN 0.607 nan 8.210 nan 0.000 0.445 35 W N 6.183 127.577 121.300 0.157 0.000 2.573 35 W HA 0.518 5.178 4.660 -0.001 0.000 0.326 35 W C -0.794 175.783 176.519 0.097 0.000 1.049 35 W CA -0.409 56.959 57.345 0.038 0.000 1.220 35 W CB 1.284 30.717 29.460 -0.045 0.000 1.373 35 W HN 0.302 nan 8.180 nan 0.000 0.507 36 Y N -0.132 120.280 120.300 0.186 0.000 2.609 36 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 36 Y C -1.036 174.867 175.900 0.004 0.000 1.058 36 Y CA -1.836 56.312 58.100 0.081 0.000 1.055 36 Y CB 1.461 39.925 38.460 0.007 0.000 1.292 36 Y HN 0.447 nan 8.280 nan 0.000 0.476 37 Q N 2.275 122.136 119.800 0.102 0.000 2.316 37 Q HA 0.411 4.751 4.340 -0.000 0.000 0.264 37 Q C -1.656 174.334 176.000 -0.017 0.000 0.987 37 Q CA -1.023 54.663 55.803 -0.195 0.000 0.852 37 Q CB 1.955 30.600 28.738 -0.156 0.000 1.287 37 Q HN 0.801 nan 8.270 nan 0.000 0.448 38 Q N 3.159 122.893 119.800 -0.110 0.000 2.327 38 Q HA 0.356 4.696 4.340 -0.000 0.000 0.270 38 Q C -1.726 174.242 176.000 -0.053 0.000 1.022 38 Q CA -0.376 55.436 55.803 0.016 0.000 0.773 38 Q CB 1.360 30.176 28.738 0.130 0.000 1.251 38 Q HN 0.443 nan 8.270 nan 0.000 0.457 39 K N 4.577 124.963 120.400 -0.023 0.000 2.123 39 K HA 0.545 4.865 4.320 -0.000 0.000 0.259 39 K C -2.457 174.145 176.600 0.002 0.000 0.960 39 K CA -2.138 54.139 56.287 -0.016 0.000 0.872 39 K CB 1.275 33.773 32.500 -0.004 0.000 1.079 39 K HN 0.466 nan 8.250 nan 0.000 0.440 40 P HA 0.020 nan 4.420 nan 0.000 0.271 40 P C 0.556 177.861 177.300 0.008 0.000 1.220 40 P CA 0.560 63.667 63.100 0.011 0.000 0.768 40 P CB 0.715 32.423 31.700 0.013 0.000 0.848 41 G N 2.072 110.875 108.800 0.005 0.000 2.279 41 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.223 41 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.223 41 G C 0.025 174.923 174.900 -0.003 0.000 1.015 41 G CA -0.327 44.774 45.100 0.002 0.000 0.621 41 G HN 0.563 nan 8.290 nan 0.000 0.506 42 Q N 0.433 120.232 119.800 -0.002 0.000 2.301 42 Q HA 0.725 5.064 4.340 -0.000 0.000 0.267 42 Q C 0.376 176.367 176.000 -0.015 0.000 1.035 42 Q CA -0.276 55.524 55.803 -0.005 0.000 0.856 42 Q CB 1.968 30.708 28.738 0.004 0.000 1.337 42 Q HN 0.779 nan 8.270 nan 0.000 0.450 43 A N 2.521 125.326 122.820 -0.025 0.000 2.483 43 A HA 0.300 4.620 4.320 -0.000 0.000 0.238 43 A C -2.144 175.418 177.584 -0.038 0.000 1.070 43 A CA -0.843 51.166 52.037 -0.047 0.000 0.770 43 A CB -0.573 18.396 19.000 -0.052 0.000 1.008 43 A HN 0.398 nan 8.150 nan 0.000 0.497 44 P HA 0.204 nan 4.420 nan 0.000 0.267 44 P C -0.613 176.673 177.300 -0.023 0.000 1.200 44 P CA 0.150 63.224 63.100 -0.043 0.000 0.772 44 P CB 0.376 31.901 31.700 -0.291 0.000 0.855 45 K N 3.070 123.513 120.400 0.071 0.000 2.535 45 K HA 0.336 4.656 4.320 -0.000 0.000 0.253 45 K C -0.821 175.869 176.600 0.149 0.000 0.953 45 K CA -0.954 55.382 56.287 0.082 0.000 0.863 45 K CB 0.450 33.011 32.500 0.101 0.000 1.111 45 K HN 0.210 nan 8.250 nan 0.000 0.431 46 L N 5.846 127.135 121.223 0.109 0.000 2.559 46 L HA 0.032 4.371 4.340 -0.000 0.000 0.274 46 L C -0.205 176.809 176.870 0.241 0.000 1.205 46 L CA 0.775 55.715 54.840 0.167 0.000 0.907 46 L CB 0.174 42.285 42.059 0.085 0.000 1.153 46 L HN 0.926 nan 8.230 nan 0.000 0.490 47 L N 5.151 126.563 121.223 0.314 0.000 2.435 47 L HA 0.309 4.649 4.340 -0.000 0.000 0.195 47 L C 0.110 177.211 176.870 0.385 0.000 1.072 47 L CA -0.031 55.030 54.840 0.368 0.000 0.833 47 L CB 0.079 42.371 42.059 0.389 0.000 1.081 47 L HN 0.446 nan 8.230 nan 0.000 0.485 48 I N -0.390 120.435 120.570 0.425 0.000 2.647 48 I HA 0.313 4.483 4.170 -0.000 0.000 0.295 48 I C -1.022 175.346 176.117 0.418 0.000 1.078 48 I CA -0.613 60.919 61.300 0.385 0.000 1.048 48 I CB 1.889 40.176 38.000 0.479 0.000 1.239 48 I HN 0.049 nan 8.210 nan 0.000 0.421 49 Y N 1.293 121.734 120.300 0.235 0.000 2.665 49 Y HA 0.549 5.099 4.550 -0.000 0.000 0.336 49 Y C -0.164 175.879 175.900 0.239 0.000 1.085 49 Y CA -1.314 56.920 58.100 0.224 0.000 1.096 49 Y CB 0.631 39.170 38.460 0.133 0.000 1.301 49 Y HN 0.547 nan 8.280 nan 0.000 0.493 50 D N 0.782 121.453 120.400 0.451 0.000 2.701 50 D HA -0.248 4.392 4.640 -0.000 0.000 0.235 50 D C 1.174 177.556 176.300 0.135 0.000 1.155 50 D CA 1.791 55.949 54.000 0.263 0.000 0.649 50 D CB -1.263 39.652 40.800 0.192 0.000 1.050 50 D HN 1.497 nan 8.370 nan 0.000 0.425 51 A N -1.466 121.463 122.820 0.182 0.000 3.275 51 A HA -0.390 3.930 4.320 -0.000 0.000 0.241 51 A C 1.801 179.549 177.584 0.273 0.000 0.607 51 A CA 3.199 55.388 52.037 0.254 0.000 1.181 51 A CB -1.761 17.414 19.000 0.291 0.000 1.304 51 A HN 1.312 nan 8.150 nan 0.000 0.682 52 S N -2.930 112.851 115.700 0.135 0.000 2.744 52 S HA 0.370 4.840 4.470 -0.000 0.000 0.265 52 S C 0.309 174.898 174.600 -0.019 0.000 1.065 52 S CA 0.980 59.230 58.200 0.083 0.000 1.191 52 S CB -0.014 63.222 63.200 0.060 0.000 1.150 52 S HN 0.980 nan 8.310 nan 0.000 0.646 53 T N 3.759 118.217 114.554 -0.160 0.000 2.814 53 T HA 0.486 4.836 4.350 -0.000 0.000 0.297 53 T C -0.523 174.015 174.700 -0.269 0.000 0.956 53 T CA -0.192 61.714 62.100 -0.324 0.000 1.123 53 T CB 0.996 69.453 68.868 -0.685 0.000 0.902 53 T HN 0.301 nan 8.240 nan 0.000 0.528 54 L N 3.785 124.956 121.223 -0.087 0.000 2.290 54 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 54 L C 0.352 177.285 176.870 0.105 0.000 1.078 54 L CA -0.541 54.332 54.840 0.054 0.000 0.815 54 L CB 0.794 42.894 42.059 0.068 0.000 1.162 54 L HN 0.600 nan 8.230 nan 0.000 0.435 55 E N 2.843 123.181 120.200 0.230 0.000 2.398 55 E HA 0.124 4.473 4.350 -0.000 0.000 0.263 55 E C -0.526 176.187 176.600 0.188 0.000 1.046 55 E CA -0.103 56.479 56.400 0.304 0.000 0.908 55 E CB 0.647 30.540 29.700 0.321 0.000 0.963 55 E HN 0.701 nan 8.360 nan 0.000 0.431 56 T N 3.594 118.242 114.554 0.158 0.000 2.946 56 T HA 0.302 4.652 4.350 -0.000 0.000 0.312 56 T C 1.115 175.870 174.700 0.091 0.000 1.066 56 T CA 0.796 62.958 62.100 0.103 0.000 1.138 56 T CB 0.203 69.119 68.868 0.080 0.000 1.014 56 T HN 0.909 nan 8.240 nan 0.000 0.544 57 G N 1.556 110.398 108.800 0.069 0.000 2.168 57 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.263 57 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.263 57 G C 0.197 175.142 174.900 0.075 0.000 0.977 57 G CA 0.092 45.228 45.100 0.060 0.000 0.659 57 G HN 0.794 nan 8.290 nan 0.000 0.533 58 V N 1.753 121.728 119.914 0.102 0.000 2.509 58 V HA 0.460 4.580 4.120 -0.000 0.000 0.284 58 V C -1.430 174.689 176.094 0.043 0.000 1.047 58 V CA -1.533 60.853 62.300 0.144 0.000 0.952 58 V CB 1.519 33.489 31.823 0.244 0.000 0.988 58 V HN 0.117 nan 8.190 nan 0.000 0.469 59 P HA 0.031 nan 4.420 nan 0.000 0.262 59 P C 0.820 177.947 177.300 -0.288 0.000 1.182 59 P CA 0.202 63.135 63.100 -0.278 0.000 0.761 59 P CB 0.509 31.848 31.700 -0.602 0.000 0.795 60 S N 3.876 119.466 115.700 -0.182 0.000 2.474 60 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 60 S C 1.521 176.027 174.600 -0.157 0.000 0.997 60 S CA 0.531 58.659 58.200 -0.121 0.000 0.949 60 S CB -0.621 62.529 63.200 -0.084 0.000 0.766 60 S HN 0.574 nan 8.310 nan 0.000 0.517 61 R N -0.233 120.108 120.500 -0.264 0.000 2.280 61 R HA 0.107 4.447 4.340 -0.000 0.000 0.207 61 R C -0.416 175.794 176.300 -0.151 0.000 1.043 61 R CA 0.241 56.206 56.100 -0.224 0.000 1.006 61 R CB -0.488 29.669 30.300 -0.239 0.000 0.885 61 R HN 0.341 nan 8.270 nan 0.000 0.467 62 F N 2.201 122.061 119.950 -0.150 0.000 2.412 62 F HA 0.345 4.872 4.527 -0.000 0.000 0.348 62 F C 0.660 176.280 175.800 -0.300 0.000 1.102 62 F CA -1.330 56.495 58.000 -0.291 0.000 1.196 62 F CB 1.323 40.303 39.000 -0.033 0.000 1.144 62 F HN 0.123 nan 8.300 nan 0.000 0.541 63 S N 0.632 116.128 115.700 -0.340 0.000 2.570 63 S HA 0.909 5.379 4.470 -0.000 0.000 0.270 63 S C -0.739 173.667 174.600 -0.323 0.000 1.149 63 S CA -0.801 57.261 58.200 -0.230 0.000 0.837 63 S CB 1.802 64.906 63.200 -0.161 0.000 1.124 63 S HN 0.921 nan 8.310 nan 0.000 0.465 64 G N 0.151 108.909 108.800 -0.069 0.000 2.542 64 G HA2 0.740 4.700 3.960 -0.000 0.000 0.311 64 G HA3 0.740 4.700 3.960 -0.000 0.000 0.311 64 G C -0.648 174.325 174.900 0.121 0.000 1.298 64 G CA -0.314 44.826 45.100 0.067 0.000 0.973 64 G HN 1.558 nan 8.290 nan 0.000 0.487 65 S N -0.237 115.577 115.700 0.189 0.000 2.705 65 S HA 0.953 5.423 4.470 -0.000 0.000 0.280 65 S C 0.064 174.800 174.600 0.226 0.000 1.174 65 S CA 0.212 58.507 58.200 0.159 0.000 0.823 65 S CB 1.563 64.796 63.200 0.055 0.000 1.162 65 S HN 2.692 nan 8.310 nan 0.000 0.487 66 G N -0.182 108.668 108.800 0.083 0.000 2.619 66 G HA2 0.367 4.326 3.960 -0.000 0.000 0.686 66 G HA3 0.367 4.326 3.960 -0.000 0.000 0.686 66 G C -0.517 174.292 174.900 -0.152 0.000 1.256 66 G CA -0.194 44.844 45.100 -0.103 0.000 0.826 66 G HN 1.728 nan 8.290 nan 0.000 0.619 67 S N -0.628 114.801 115.700 -0.451 0.000 2.537 67 S HA 0.866 5.336 4.470 -0.000 0.000 0.271 67 S C 0.926 175.290 174.600 -0.394 0.000 1.148 67 S CA 1.430 59.472 58.200 -0.264 0.000 0.868 67 S CB 1.088 64.225 63.200 -0.104 0.000 1.115 67 S HN 2.952 nan 8.310 nan 0.000 0.461 68 G N 2.610 111.342 108.800 -0.113 0.000 3.594 68 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.285 68 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.285 68 G C 0.932 175.843 174.900 0.017 0.000 1.551 68 G CA 1.306 46.373 45.100 -0.055 0.000 1.061 68 G HN 1.846 nan 8.290 nan 0.000 0.624 69 T N -1.883 112.592 114.554 -0.131 0.000 2.958 69 T HA 0.469 4.818 4.350 -0.000 0.000 0.256 69 T C 0.246 174.927 174.700 -0.032 0.000 0.983 69 T CA 1.168 63.290 62.100 0.038 0.000 0.924 69 T CB 0.767 69.652 68.868 0.029 0.000 1.136 69 T HN 0.523 nan 8.240 nan 0.000 0.506 70 E N 1.120 121.095 120.200 -0.376 0.000 2.155 70 E HA 0.588 4.938 4.350 -0.000 0.000 0.264 70 E C -1.572 174.760 176.600 -0.446 0.000 0.886 70 E CA -0.500 55.774 56.400 -0.211 0.000 0.752 70 E CB 1.659 31.282 29.700 -0.129 0.000 1.133 70 E HN 0.394 nan 8.360 nan 0.000 0.414 71 F N 0.153 120.187 119.950 0.140 0.000 2.611 71 F HA 0.533 5.060 4.527 -0.000 0.000 0.324 71 F C 0.513 176.519 175.800 0.343 0.000 1.061 71 F CA -0.686 57.457 58.000 0.238 0.000 0.954 71 F CB 2.329 41.484 39.000 0.258 0.000 1.301 71 F HN 0.013 nan 8.300 nan 0.000 0.482 72 T N 1.646 116.521 114.554 0.535 0.000 2.912 72 T HA 0.478 4.828 4.350 -0.000 0.000 0.299 72 T C -1.944 172.811 174.700 0.092 0.000 1.052 72 T CA -0.528 61.745 62.100 0.289 0.000 0.996 72 T CB 1.422 70.356 68.868 0.110 0.000 1.070 72 T HN 0.413 nan 8.240 nan 0.000 0.465 73 F N 1.942 121.593 119.950 -0.498 0.000 2.551 73 F HA 0.712 5.239 4.527 -0.001 0.000 0.316 73 F C -0.614 174.872 175.800 -0.522 0.000 1.089 73 F CA -0.253 57.206 58.000 -0.903 0.000 0.915 73 F CB 1.972 39.808 39.000 -1.941 0.000 1.186 73 F HN 0.447 nan 8.300 nan 0.000 0.456 74 T N 6.881 120.828 114.554 -1.013 0.000 2.928 74 T HA 0.522 4.872 4.350 -0.000 0.000 0.296 74 T C -0.709 173.576 174.700 -0.692 0.000 1.000 74 T CA -0.411 61.315 62.100 -0.623 0.000 0.989 74 T CB 1.266 69.918 68.868 -0.359 0.000 1.005 74 T HN 0.415 nan 8.240 nan 0.000 0.442 75 I N 2.901 123.236 120.570 -0.391 0.000 2.312 75 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 75 I C 1.664 177.712 176.117 -0.116 0.000 1.008 75 I CA -0.513 60.696 61.300 -0.151 0.000 1.226 75 I CB 1.644 39.643 38.000 -0.002 0.000 1.371 75 I HN 0.785 nan 8.210 nan 0.000 0.468 76 S N 2.923 118.559 115.700 -0.106 0.000 2.423 76 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 76 S C 0.885 175.447 174.600 -0.064 0.000 1.014 76 S CA 0.509 58.654 58.200 -0.092 0.000 0.965 76 S CB 0.055 63.200 63.200 -0.092 0.000 0.785 76 S HN 0.604 nan 8.310 nan 0.000 0.495 77 S N 0.400 116.069 115.700 -0.051 0.000 2.536 77 S HA 0.433 4.903 4.470 -0.000 0.000 0.246 77 S C -1.039 173.554 174.600 -0.012 0.000 1.077 77 S CA -0.823 57.356 58.200 -0.034 0.000 1.091 77 S CB 0.500 63.676 63.200 -0.040 0.000 1.148 77 S HN 0.406 nan 8.310 nan 0.000 0.447 78 L N 4.981 126.206 121.223 0.004 0.000 2.559 78 L HA 0.369 4.708 4.340 -0.000 0.000 0.274 78 L C -0.064 176.829 176.870 0.038 0.000 1.205 78 L CA 1.240 56.101 54.840 0.035 0.000 0.907 78 L CB 0.445 42.522 42.059 0.029 0.000 1.153 78 L HN 0.625 nan 8.230 nan 0.000 0.490 79 Q N 6.258 126.096 119.800 0.064 0.000 2.301 79 Q HA 0.413 4.753 4.340 -0.000 0.000 0.267 79 Q C -1.856 174.189 176.000 0.075 0.000 1.035 79 Q CA -1.994 53.841 55.803 0.054 0.000 0.856 79 Q CB 1.060 29.824 28.738 0.043 0.000 1.337 79 Q HN 0.376 nan 8.270 nan 0.000 0.450 80 P HA -0.176 nan 4.420 nan 0.000 0.218 80 P C 0.840 178.188 177.300 0.079 0.000 1.148 80 P CA 1.294 64.431 63.100 0.061 0.000 0.822 80 P CB 0.298 32.024 31.700 0.044 0.000 0.784 81 E N -0.491 119.759 120.200 0.084 0.000 2.516 81 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 81 E C 0.187 176.879 176.600 0.154 0.000 1.069 81 E CA 0.811 57.270 56.400 0.098 0.000 0.876 81 E CB -0.795 28.956 29.700 0.085 0.000 0.843 81 E HN 0.258 nan 8.360 nan 0.000 0.530 82 D N 1.137 121.654 120.400 0.196 0.000 2.328 82 D HA 0.074 4.714 4.640 -0.000 0.000 0.226 82 D C 0.485 176.951 176.300 0.278 0.000 1.066 82 D CA -0.060 54.128 54.000 0.313 0.000 0.861 82 D CB -0.018 40.999 40.800 0.361 0.000 0.912 82 D HN 0.210 nan 8.370 nan 0.000 0.521 83 L N 1.076 122.399 121.223 0.166 0.000 2.597 83 L HA 0.277 4.617 4.340 -0.000 0.000 0.271 83 L C -0.059 176.854 176.870 0.070 0.000 1.157 83 L CA 0.124 55.037 54.840 0.121 0.000 0.928 83 L CB -0.166 41.940 42.059 0.079 0.000 1.216 83 L HN -0.010 nan 8.230 nan 0.000 0.481 84 A N 3.032 125.873 122.820 0.036 0.000 2.483 84 A HA 0.634 4.954 4.320 -0.000 0.000 0.294 84 A C -0.823 176.637 177.584 -0.206 0.000 1.077 84 A CA -0.615 51.334 52.037 -0.147 0.000 0.633 84 A CB 1.121 19.912 19.000 -0.349 0.000 1.318 84 A HN 0.419 nan 8.150 nan 0.000 0.455 85 T N 0.770 115.136 114.554 -0.314 0.000 2.824 85 T HA 0.640 4.990 4.350 -0.000 0.000 0.280 85 T C -1.466 172.881 174.700 -0.589 0.000 0.995 85 T CA 0.231 62.151 62.100 -0.301 0.000 1.009 85 T CB 0.513 69.279 68.868 -0.170 0.000 0.955 85 T HN 0.357 nan 8.240 nan 0.000 0.452 86 Y N 2.168 122.283 120.300 -0.308 0.000 2.341 86 Y HA 0.407 4.956 4.550 -0.000 0.000 0.338 86 Y C 0.784 176.449 175.900 -0.391 0.000 0.965 86 Y CA -0.871 57.014 58.100 -0.358 0.000 1.108 86 Y CB 1.118 39.306 38.460 -0.452 0.000 1.180 86 Y HN 0.595 nan 8.280 nan 0.000 0.458 87 H N 1.918 120.762 119.070 -0.376 0.000 2.622 87 H HA 0.502 5.058 4.556 -0.000 0.000 0.363 87 H C -0.559 174.528 175.328 -0.401 0.000 1.151 87 H CA -0.906 54.880 56.048 -0.436 0.000 1.184 87 H CB 1.870 31.055 29.762 -0.962 0.000 1.643 87 H HN 0.857 nan 8.280 nan 0.000 0.531 88 c N 1.916 120.332 118.600 -0.307 0.000 2.349 88 c HA 0.719 5.289 4.570 -0.000 0.000 0.361 88 c C -0.031 173.977 174.090 -0.136 0.000 1.189 88 c CA -0.697 55.281 56.329 -0.585 0.000 2.155 88 c CB 0.955 42.809 42.510 -1.094 0.000 2.336 88 c HN 0.826 nan 8.230 nan 0.000 0.540 89 Q N 1.257 120.982 119.800 -0.126 0.000 2.280 89 Q HA 0.499 4.839 4.340 -0.000 0.000 0.259 89 Q C -1.028 174.996 176.000 0.040 0.000 0.964 89 Q CA -0.009 55.850 55.803 0.093 0.000 0.844 89 Q CB 1.530 30.378 28.738 0.184 0.000 1.334 89 Q HN 0.920 nan 8.270 nan 0.000 0.423 90 Q N 2.172 122.006 119.800 0.056 0.000 2.222 90 Q HA 0.546 4.886 4.340 -0.000 0.000 0.252 90 Q C -0.988 175.079 176.000 0.111 0.000 0.926 90 Q CA -0.351 55.453 55.803 0.002 0.000 0.899 90 Q CB 1.002 29.713 28.738 -0.045 0.000 1.250 90 Q HN 0.746 nan 8.270 nan 0.000 0.441 91 Y N -1.080 119.144 120.300 -0.127 0.000 2.750 91 Y HA 0.431 4.981 4.550 -0.000 0.000 0.247 91 Y C -0.151 175.595 175.900 -0.257 0.000 1.098 91 Y CA -0.905 56.921 58.100 -0.457 0.000 1.120 91 Y CB -0.139 37.892 38.460 -0.717 0.000 1.210 91 Y HN 0.735 nan 8.280 nan 0.000 0.601 92 D N 0.976 121.283 120.400 -0.155 0.000 2.162 92 D HA -0.011 4.628 4.640 -0.000 0.000 0.205 92 D C 0.061 176.402 176.300 0.067 0.000 0.964 92 D CA 1.283 55.227 54.000 -0.093 0.000 0.847 92 D CB 0.399 41.252 40.800 0.087 0.000 0.988 92 D HN 0.299 nan 8.370 nan 0.000 0.480 93 N N -0.322 118.488 118.700 0.184 0.000 2.264 93 N HA 0.236 4.975 4.740 -0.000 0.000 0.288 93 N C -1.203 174.380 175.510 0.122 0.000 1.094 93 N CA -0.507 52.630 53.050 0.145 0.000 0.817 93 N CB 1.776 40.307 38.487 0.074 0.000 1.604 93 N HN -0.023 nan 8.380 nan 0.000 0.473 94 L N 2.857 124.040 121.223 -0.067 0.000 2.439 94 L HA 0.316 4.656 4.340 -0.000 0.000 0.269 94 L C -1.476 175.317 176.870 -0.127 0.000 1.179 94 L CA -1.169 53.500 54.840 -0.284 0.000 0.828 94 L CB 0.234 42.115 42.059 -0.297 0.000 1.106 94 L HN 0.359 nan 8.230 nan 0.000 0.467 95 P HA 0.036 nan 4.420 nan 0.000 0.275 95 P C -1.329 175.939 177.300 -0.053 0.000 1.228 95 P CA -0.355 62.630 63.100 -0.192 0.000 0.786 95 P CB 0.408 32.053 31.700 -0.091 0.000 0.927 96 Y N 1.050 121.385 120.300 0.059 0.000 2.637 96 Y HA 0.179 4.729 4.550 -0.000 0.000 0.350 96 Y C 1.556 177.548 175.900 0.153 0.000 1.069 96 Y CA -0.236 57.922 58.100 0.096 0.000 1.397 96 Y CB -0.909 37.611 38.460 0.100 0.000 1.163 96 Y HN 0.280 nan 8.280 nan 0.000 0.527 97 T N 1.543 116.257 114.554 0.266 0.000 2.945 97 T HA 0.845 5.195 4.350 -0.000 0.000 0.286 97 T C -0.666 174.170 174.700 0.227 0.000 1.025 97 T CA -0.764 61.427 62.100 0.150 0.000 1.039 97 T CB 1.593 70.458 68.868 -0.004 0.000 1.068 97 T HN 0.320 nan 8.240 nan 0.000 0.497 98 F N -1.700 118.280 119.950 0.050 0.000 2.643 98 F HA 0.832 5.359 4.527 -0.000 0.000 0.314 98 F C 0.094 175.925 175.800 0.051 0.000 1.096 98 F CA -1.664 56.364 58.000 0.046 0.000 0.953 98 F CB 0.741 39.801 39.000 0.100 0.000 1.345 98 F HN 0.901 nan 8.300 nan 0.000 0.468 99 G N 0.168 109.083 108.800 0.192 0.000 2.539 99 G HA2 0.340 4.300 3.960 -0.000 0.000 0.258 99 G HA3 0.340 4.300 3.960 -0.000 0.000 0.258 99 G C -0.221 174.848 174.900 0.283 0.000 1.202 99 G CA -0.673 44.495 45.100 0.113 0.000 0.851 99 G HN 0.854 nan 8.290 nan 0.000 0.556 100 Q N -0.105 119.775 119.800 0.135 0.000 2.515 100 Q HA 0.260 4.600 4.340 -0.000 0.000 0.212 100 Q C 1.279 177.299 176.000 0.033 0.000 0.970 100 Q CA 0.695 56.599 55.803 0.169 0.000 0.941 100 Q CB 0.057 28.835 28.738 0.067 0.000 0.998 100 Q HN 1.053 nan 8.270 nan 0.000 0.518 101 G N -0.127 108.556 108.800 -0.195 0.000 2.690 101 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 101 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 101 G C -0.643 174.113 174.900 -0.240 0.000 1.277 101 G CA -0.795 43.926 45.100 -0.633 0.000 0.799 101 G HN 0.025 nan 8.290 nan 0.000 0.613 102 T N 1.555 116.011 114.554 -0.164 0.000 2.772 102 T HA 0.492 4.842 4.350 -0.000 0.000 0.288 102 T C 0.431 175.131 174.700 -0.001 0.000 0.994 102 T CA -0.420 61.665 62.100 -0.026 0.000 0.951 102 T CB 1.345 70.241 68.868 0.048 0.000 0.933 102 T HN 0.638 nan 8.240 nan 0.000 0.447 103 K N 3.839 124.237 120.400 -0.004 0.000 2.310 103 K HA 0.372 4.691 4.320 -0.000 0.000 0.290 103 K C -0.614 176.022 176.600 0.060 0.000 1.077 103 K CA -0.391 55.904 56.287 0.014 0.000 0.922 103 K CB 0.320 32.823 32.500 0.005 0.000 1.057 103 K HN 0.507 nan 8.250 nan 0.000 0.479 104 L N 4.552 125.843 121.223 0.115 0.000 2.257 104 L HA 0.284 4.624 4.340 -0.000 0.000 0.290 104 L C -0.468 176.459 176.870 0.095 0.000 1.044 104 L CA -0.378 54.535 54.840 0.123 0.000 0.810 104 L CB 0.716 42.909 42.059 0.223 0.000 1.193 104 L HN 0.639 nan 8.230 nan 0.000 0.425 105 E N 4.573 124.812 120.200 0.064 0.000 2.212 105 E HA 0.404 4.753 4.350 -0.000 0.000 0.270 105 E C -0.711 175.919 176.600 0.050 0.000 0.956 105 E CA -0.826 55.605 56.400 0.053 0.000 0.825 105 E CB 2.636 32.358 29.700 0.037 0.000 1.167 105 E HN 0.371 nan 8.360 nan 0.000 0.400 106 I N 1.954 122.552 120.570 0.047 0.000 2.353 106 I HA 0.185 4.355 4.170 -0.000 0.000 0.293 106 I C 0.935 177.070 176.117 0.029 0.000 0.992 106 I CA -0.466 60.858 61.300 0.039 0.000 1.268 106 I CB 0.530 38.555 38.000 0.041 0.000 1.387 106 I HN 0.300 nan 8.210 nan 0.000 0.478 107 K N 0.000 120.414 120.400 0.024 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.298 56.287 0.019 0.000 0.838 107 K CB 0.000 32.509 32.500 0.015 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543