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 1p4i_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESXGP GLVAPSQSLS ITcTVSGXFS LTDXXXXXYG VNWVRQSPGK DATA SEQUENCE GLEWLGVIWG XXXXDGITDY NSALKSRLSV TKDNSKSQVF LKMNSLQSGD DATA SEQUENCE SARYYcVTGL XXXXXXXXXX XXXXXXXXXX XXXXXFDYWG QGTTLTVS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.275 176.300 -0.041 0.000 2.045 1 D CA 0.000 54.002 54.000 0.004 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 V N 1.410 121.286 119.914 -0.064 0.000 2.822 2 V HA 0.227 4.346 4.120 -0.000 0.000 0.275 2 V C -1.930 174.143 176.094 -0.035 0.000 1.267 2 V CA -0.277 61.969 62.300 -0.089 0.000 0.933 2 V CB 1.693 33.346 31.823 -0.283 0.000 1.082 2 V HN 0.188 nan 8.190 nan 0.000 0.465 3 Q N 5.384 125.171 119.800 -0.023 0.000 2.257 3 Q HA 0.813 5.152 4.340 -0.000 0.000 0.262 3 Q C -1.079 174.929 176.000 0.013 0.000 0.997 3 Q CA -0.489 55.326 55.803 0.020 0.000 0.873 3 Q CB 2.269 31.012 28.738 0.008 0.000 1.312 3 Q HN 0.697 nan 8.270 nan 0.000 0.450 4 L N 1.802 123.066 121.223 0.069 0.000 2.436 4 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 4 L C -1.185 175.728 176.870 0.072 0.000 0.974 4 L CA -0.445 54.431 54.840 0.059 0.000 0.826 4 L CB 1.993 44.109 42.059 0.095 0.000 1.291 4 L HN 0.716 nan 8.230 nan 0.000 0.406 5 Q N 1.731 121.563 119.800 0.054 0.000 2.269 5 Q HA 0.410 4.750 4.340 -0.000 0.000 0.263 5 Q C -1.159 174.899 176.000 0.098 0.000 0.983 5 Q CA -0.520 55.327 55.803 0.075 0.000 0.777 5 Q CB 2.188 30.960 28.738 0.056 0.000 1.273 5 Q HN 0.508 nan 8.270 nan 0.000 0.440 6 E N 1.056 121.330 120.200 0.123 0.000 2.373 6 E HA 0.567 4.917 4.350 -0.000 0.000 0.263 6 E C -0.844 175.826 176.600 0.118 0.000 1.073 6 E CA -0.113 56.395 56.400 0.181 0.000 0.894 6 E CB 1.785 31.608 29.700 0.206 0.000 1.008 6 E HN 0.424 nan 8.360 nan 0.000 0.420 10 P HA 0.177 nan 4.420 nan 0.000 0.239 10 P C 1.549 178.813 177.300 -0.060 0.000 1.188 10 P CA 1.619 64.671 63.100 -0.079 0.000 0.794 10 P CB 0.803 32.446 31.700 -0.095 0.000 0.937 11 G N 1.070 109.834 108.800 -0.060 0.000 4.236 11 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.222 11 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.222 11 G C -0.054 174.825 174.900 -0.036 0.000 1.354 11 G CA 0.386 45.463 45.100 -0.037 0.000 0.966 11 G HN 0.377 nan 8.290 nan 0.000 0.624 12 L N 1.022 122.221 121.223 -0.039 0.000 2.329 12 L HA 0.764 5.104 4.340 -0.000 0.000 0.279 12 L C 0.290 177.132 176.870 -0.046 0.000 1.014 12 L CA -0.843 53.976 54.840 -0.035 0.000 0.814 12 L CB 2.137 44.180 42.059 -0.026 0.000 1.257 12 L HN 0.833 nan 8.230 nan 0.000 0.424 13 V N 0.104 119.991 119.914 -0.044 0.000 3.216 13 V HA 0.908 5.028 4.120 -0.000 0.000 0.302 13 V C -0.699 175.372 176.094 -0.038 0.000 1.286 13 V CA -0.835 61.435 62.300 -0.050 0.000 1.048 13 V CB 1.678 33.458 31.823 -0.071 0.000 1.081 13 V HN 0.775 nan 8.190 nan 0.000 0.442 14 A N 1.815 124.613 122.820 -0.038 0.000 2.293 14 A HA 0.860 5.180 4.320 -0.000 0.000 0.302 14 A C -1.556 176.011 177.584 -0.028 0.000 1.119 14 A CA -1.763 50.256 52.037 -0.029 0.000 0.823 14 A CB 0.624 19.607 19.000 -0.027 0.000 1.097 14 A HN 0.814 nan 8.150 nan 0.000 0.491 15 P HA -0.121 nan 4.420 nan 0.000 0.224 15 P C 0.700 177.989 177.300 -0.019 0.000 1.138 15 P CA 1.942 65.032 63.100 -0.017 0.000 0.780 15 P CB 0.321 32.014 31.700 -0.012 0.000 0.755 16 S N -3.586 112.099 115.700 -0.025 0.000 2.820 16 S HA 0.128 4.598 4.470 -0.000 0.000 0.265 16 S C 0.550 175.130 174.600 -0.034 0.000 1.043 16 S CA -0.340 57.845 58.200 -0.026 0.000 1.245 16 S CB 0.185 63.373 63.200 -0.021 0.000 1.187 16 S HN 0.156 nan 8.310 nan 0.000 0.673 17 Q N 1.117 120.892 119.800 -0.040 0.000 2.544 17 Q HA 0.390 4.730 4.340 -0.000 0.000 0.194 17 Q C 0.196 176.157 176.000 -0.065 0.000 1.104 17 Q CA -0.024 55.748 55.803 -0.050 0.000 1.131 17 Q CB 0.392 29.098 28.738 -0.053 0.000 1.210 17 Q HN 0.181 nan 8.270 nan 0.000 0.639 18 S N -0.264 115.391 115.700 -0.076 0.000 2.632 18 S HA 0.554 5.024 4.470 -0.000 0.000 0.267 18 S C -0.591 173.933 174.600 -0.127 0.000 1.193 18 S CA -0.671 57.470 58.200 -0.098 0.000 1.003 18 S CB 0.406 63.548 63.200 -0.097 0.000 1.073 18 S HN 0.441 nan 8.310 nan 0.000 0.553 19 L N 0.795 121.920 121.223 -0.164 0.000 2.614 19 L HA 0.412 4.752 4.340 -0.000 0.000 0.264 19 L C -1.685 175.036 176.870 -0.248 0.000 0.940 19 L CA -0.112 54.595 54.840 -0.222 0.000 0.903 19 L CB 1.829 43.722 42.059 -0.276 0.000 1.306 19 L HN 0.575 nan 8.230 nan 0.000 0.410 20 S N 5.867 121.421 115.700 -0.245 0.000 2.745 20 S HA 0.578 5.048 4.470 -0.000 0.000 0.283 20 S C -0.578 173.868 174.600 -0.257 0.000 1.170 20 S CA -0.357 57.693 58.200 -0.249 0.000 1.119 20 S CB 0.969 64.046 63.200 -0.205 0.000 1.035 20 S HN 0.418 nan 8.310 nan 0.000 0.483 21 I N 2.250 122.623 120.570 -0.329 0.000 2.392 21 I HA 0.458 4.628 4.170 -0.000 0.000 0.295 21 I C 0.177 176.219 176.117 -0.125 0.000 0.985 21 I CA -0.244 60.900 61.300 -0.260 0.000 1.221 21 I CB 1.921 39.685 38.000 -0.393 0.000 1.366 21 I HN 0.333 nan 8.210 nan 0.000 0.467 22 T N 4.381 118.977 114.554 0.069 0.000 2.841 22 T HA 0.266 4.616 4.350 -0.000 0.000 0.283 22 T C -1.122 173.793 174.700 0.358 0.000 1.000 22 T CA -0.354 61.885 62.100 0.231 0.000 0.977 22 T CB 1.395 70.301 68.868 0.063 0.000 0.979 22 T HN 0.629 nan 8.240 nan 0.000 0.446 23 c N 4.086 122.956 118.600 0.451 0.000 2.271 23 c HA 0.625 5.195 4.570 -0.000 0.000 0.323 23 c C 0.422 174.604 174.090 0.154 0.000 1.245 23 c CA -0.286 56.200 56.329 0.262 0.000 1.548 23 c CB -0.974 41.617 42.510 0.135 0.000 2.214 23 c HN 0.914 nan 8.230 nan 0.000 0.477 24 T N 5.837 120.445 114.554 0.089 0.000 2.733 24 T HA 0.472 4.822 4.350 -0.000 0.000 0.294 24 T C -0.064 174.610 174.700 -0.044 0.000 0.956 24 T CA -0.215 61.906 62.100 0.034 0.000 0.987 24 T CB 0.718 69.605 68.868 0.031 0.000 0.920 24 T HN 0.899 nan 8.240 nan 0.000 0.470 25 V N 1.773 121.609 119.914 -0.129 0.000 2.555 25 V HA 0.980 5.099 4.120 -0.000 0.000 0.302 25 V C -0.209 175.639 176.094 -0.409 0.000 1.038 25 V CA -0.811 61.309 62.300 -0.300 0.000 0.887 25 V CB 1.771 33.319 31.823 -0.459 0.000 0.991 25 V HN 0.896 nan 8.190 nan 0.000 0.434 26 S N 2.658 118.116 115.700 -0.404 0.000 2.667 26 S HA 1.041 5.511 4.470 -0.000 0.000 0.292 26 S C 0.199 174.607 174.600 -0.321 0.000 1.126 26 S CA -0.050 57.958 58.200 -0.319 0.000 0.881 26 S CB 1.320 64.429 63.200 -0.152 0.000 1.132 26 S HN 2.906 nan 8.310 nan 0.000 0.492 30 S N 0.830 116.785 115.700 0.424 0.000 2.605 30 S HA 0.535 5.005 4.470 -0.000 0.000 0.308 30 S C 0.090 174.860 174.600 0.283 0.000 1.113 30 S CA -0.799 57.519 58.200 0.196 0.000 1.049 30 S CB 1.349 64.582 63.200 0.056 0.000 1.001 30 S HN 0.890 nan 8.310 nan 0.000 0.480 31 L N 2.048 123.402 121.223 0.217 0.000 2.450 31 L HA -0.126 4.214 4.340 -0.000 0.000 0.225 31 L C 2.473 179.401 176.870 0.097 0.000 1.145 31 L CA 1.351 56.314 54.840 0.205 0.000 0.801 31 L CB -1.143 40.976 42.059 0.099 0.000 0.924 31 L HN 0.887 nan 8.230 nan 0.000 0.447 32 T N -4.039 110.540 114.554 0.041 0.000 2.942 32 T HA -0.009 4.341 4.350 -0.000 0.000 0.265 32 T C 0.748 175.419 174.700 -0.050 0.000 1.062 32 T CA 0.335 62.434 62.100 -0.002 0.000 1.139 32 T CB -0.099 68.758 68.868 -0.018 0.000 0.883 32 T HN 0.228 nan 8.240 nan 0.000 0.468 40 G N 0.574 109.477 108.800 0.172 0.000 2.504 40 G HA2 0.592 4.552 3.960 -0.000 0.000 0.288 40 G HA3 0.592 4.552 3.960 -0.000 0.000 0.288 40 G C -1.301 173.484 174.900 -0.191 0.000 1.182 40 G CA -0.656 44.417 45.100 -0.044 0.000 0.894 40 G HN 0.427 nan 8.290 nan 0.000 0.521 41 V N 1.404 121.161 119.914 -0.261 0.000 2.656 41 V HA 0.404 4.523 4.120 -0.000 0.000 0.307 41 V C -0.397 175.462 176.094 -0.391 0.000 1.051 41 V CA -1.128 60.995 62.300 -0.294 0.000 0.893 41 V CB 1.895 33.594 31.823 -0.207 0.000 0.999 41 V HN 0.719 nan 8.190 nan 0.000 0.426 42 N N 1.671 120.095 118.700 -0.461 0.000 2.443 42 N HA 0.526 5.265 4.740 -0.000 0.000 0.293 42 N C -1.584 173.629 175.510 -0.495 0.000 1.159 42 N CA -0.404 52.429 53.050 -0.362 0.000 0.904 42 N CB 2.391 40.718 38.487 -0.266 0.000 1.214 42 N HN 0.616 nan 8.380 nan 0.000 0.513 43 W N 0.577 121.759 121.300 -0.196 0.000 2.656 43 W HA 0.556 5.216 4.660 -0.000 0.000 0.327 43 W C -0.734 175.714 176.519 -0.118 0.000 1.041 43 W CA -0.520 56.752 57.345 -0.122 0.000 1.229 43 W CB 1.446 30.832 29.460 -0.123 0.000 1.397 43 W HN -0.036 nan 8.180 nan 0.000 0.479 44 V N 3.970 124.034 119.914 0.251 0.000 2.888 44 V HA 0.600 4.720 4.120 -0.000 0.000 0.309 44 V C -0.481 175.767 176.094 0.257 0.000 1.114 44 V CA -1.342 61.090 62.300 0.220 0.000 0.940 44 V CB 2.081 34.033 31.823 0.215 0.000 1.021 44 V HN 0.574 nan 8.190 nan 0.000 0.426 45 R N 3.084 123.628 120.500 0.074 0.000 2.750 45 R HA 0.825 5.165 4.340 -0.000 0.000 0.281 45 R C -1.158 175.154 176.300 0.019 0.000 0.972 45 R CA -0.841 55.181 56.100 -0.131 0.000 0.912 45 R CB 2.545 32.416 30.300 -0.714 0.000 1.187 45 R HN 0.700 nan 8.270 nan 0.000 0.464 46 Q N 2.358 122.195 119.800 0.062 0.000 2.275 46 Q HA 0.292 4.632 4.340 -0.000 0.000 0.266 46 Q C -1.489 174.540 176.000 0.048 0.000 1.002 46 Q CA -0.563 55.294 55.803 0.089 0.000 0.761 46 Q CB 2.089 30.930 28.738 0.172 0.000 1.255 46 Q HN 0.909 nan 8.270 nan 0.000 0.446 47 S N 3.135 118.848 115.700 0.022 0.000 2.651 47 S HA 0.709 5.179 4.470 -0.000 0.000 0.291 47 S C -2.501 172.118 174.600 0.030 0.000 1.141 47 S CA -1.290 56.924 58.200 0.023 0.000 1.027 47 S CB 1.289 64.497 63.200 0.015 0.000 1.043 47 S HN 0.495 nan 8.310 nan 0.000 0.530 48 P HA 0.201 nan 4.420 nan 0.000 0.269 48 P C 0.729 178.042 177.300 0.020 0.000 1.200 48 P CA 1.532 64.647 63.100 0.026 0.000 0.779 48 P CB -0.103 31.612 31.700 0.024 0.000 0.841 49 G N 0.969 109.778 108.800 0.016 0.000 2.324 49 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.292 49 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.292 49 G C 0.259 175.166 174.900 0.012 0.000 1.079 49 G CA 0.372 45.480 45.100 0.012 0.000 1.026 49 G HN 0.737 nan 8.290 nan 0.000 0.506 50 K N -1.694 118.713 120.400 0.012 0.000 2.403 50 K HA -0.063 4.256 4.320 -0.000 0.000 0.203 50 K C 0.929 177.539 176.600 0.017 0.000 1.500 50 K CA 1.242 57.535 56.287 0.011 0.000 0.779 50 K CB -1.360 31.141 32.500 0.001 0.000 0.682 50 K HN 2.311 nan 8.250 nan 0.000 0.958 51 G N -0.015 108.795 108.800 0.016 0.000 2.897 51 G HA2 0.068 4.027 3.960 -0.000 0.000 0.436 51 G HA3 0.068 4.027 3.960 -0.000 0.000 0.436 51 G C -1.107 173.815 174.900 0.037 0.000 1.079 51 G CA -0.228 44.888 45.100 0.026 0.000 1.090 51 G HN 0.554 nan 8.290 nan 0.000 0.480 52 L N 2.692 123.940 121.223 0.042 0.000 2.264 52 L HA 0.718 5.058 4.340 -0.000 0.000 0.287 52 L C 0.480 177.410 176.870 0.100 0.000 1.039 52 L CA -0.693 54.188 54.840 0.068 0.000 0.829 52 L CB 0.759 42.845 42.059 0.045 0.000 1.211 52 L HN 0.631 nan 8.230 nan 0.000 0.427 53 E N 3.417 123.689 120.200 0.119 0.000 2.199 53 E HA 0.202 4.552 4.350 -0.000 0.000 0.269 53 E C -1.417 175.326 176.600 0.239 0.000 0.899 53 E CA -0.952 55.547 56.400 0.165 0.000 0.772 53 E CB 1.032 30.802 29.700 0.117 0.000 1.155 53 E HN 0.568 nan 8.360 nan 0.000 0.408 54 W N 5.214 126.577 121.300 0.106 0.000 2.266 54 W HA 0.230 4.890 4.660 -0.000 0.000 0.317 54 W C -0.343 176.256 176.519 0.133 0.000 1.310 54 W CA -0.368 57.063 57.345 0.144 0.000 1.207 54 W CB 0.725 30.288 29.460 0.172 0.000 1.199 54 W HN 0.686 nan 8.180 nan 0.000 0.544 55 L N 4.949 125.918 121.223 -0.424 0.000 2.262 55 L HA 0.508 4.848 4.340 -0.000 0.000 0.197 55 L C 1.304 177.627 176.870 -0.912 0.000 1.073 55 L CA 0.686 55.263 54.840 -0.440 0.000 0.800 55 L CB -0.715 41.245 42.059 -0.165 0.000 0.987 55 L HN 0.628 nan 8.230 nan 0.000 0.470 56 G N -1.151 106.929 108.800 -1.200 0.000 2.441 56 G HA2 0.453 4.413 3.960 -0.000 0.000 0.294 56 G HA3 0.453 4.413 3.960 -0.000 0.000 0.294 56 G C -2.247 172.403 174.900 -0.416 0.000 1.393 56 G CA -0.139 44.395 45.100 -0.944 0.000 0.796 56 G HN -0.180 nan 8.290 nan 0.000 0.494 57 V N -0.552 119.358 119.914 -0.006 0.000 3.147 57 V HA 0.862 4.982 4.120 -0.000 0.000 0.306 57 V C -1.645 174.339 176.094 -0.184 0.000 1.209 57 V CA -0.868 61.366 62.300 -0.110 0.000 1.023 57 V CB 2.035 33.722 31.823 -0.226 0.000 1.059 57 V HN 1.246 nan 8.190 nan 0.000 0.435 58 I N 4.574 124.949 120.570 -0.325 0.000 2.497 58 I HA 0.541 4.711 4.170 -0.000 0.000 0.284 58 I C -0.751 175.203 176.117 -0.271 0.000 1.060 58 I CA -0.240 60.937 61.300 -0.206 0.000 1.071 58 I CB 0.981 38.979 38.000 -0.004 0.000 1.216 58 I HN 0.794 nan 8.210 nan 0.000 0.442 59 W N 5.085 126.414 121.300 0.048 0.000 1.777 59 W HA 0.557 5.217 4.660 -0.000 0.000 0.376 59 W C 1.438 177.970 176.519 0.021 0.000 1.628 59 W CA 0.572 57.935 57.345 0.029 0.000 1.760 59 W CB -0.221 29.250 29.460 0.018 0.000 1.367 59 W HN 0.575 nan 8.180 nan 0.000 0.722 66 G N 1.395 110.245 108.800 0.082 0.000 2.842 66 G HA2 0.045 4.005 3.960 -0.000 0.000 0.203 66 G HA3 0.045 4.005 3.960 -0.000 0.000 0.203 66 G C 0.684 175.644 174.900 0.099 0.000 1.172 66 G CA 0.195 45.340 45.100 0.074 0.000 0.843 66 G HN 0.534 nan 8.290 nan 0.000 0.516 67 I N 1.424 122.094 120.570 0.166 0.000 2.474 67 I HA 0.258 4.427 4.170 -0.000 0.000 0.287 67 I C 0.700 176.973 176.117 0.260 0.000 1.048 67 I CA -0.196 61.219 61.300 0.191 0.000 1.383 67 I CB 1.320 39.434 38.000 0.190 0.000 1.412 67 I HN 0.082 nan 8.210 nan 0.000 0.531 68 T N 1.203 115.818 114.554 0.101 0.000 2.916 68 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 68 T C -0.923 173.705 174.700 -0.120 0.000 1.055 68 T CA -0.999 61.089 62.100 -0.020 0.000 1.009 68 T CB 2.469 71.262 68.868 -0.126 0.000 1.118 68 T HN 0.381 nan 8.240 nan 0.000 0.497 69 D N 0.633 121.005 120.400 -0.046 0.000 2.879 69 D HA 0.371 5.011 4.640 -0.000 0.000 0.236 69 D C -1.047 175.403 176.300 0.251 0.000 1.171 69 D CA -0.293 53.772 54.000 0.110 0.000 0.868 69 D CB 2.372 43.458 40.800 0.478 0.000 1.598 69 D HN 0.639 nan 8.370 nan 0.000 0.497 70 Y N -0.021 120.374 120.300 0.160 0.000 2.598 70 Y HA 0.229 4.779 4.550 -0.000 0.000 0.340 70 Y C 0.864 176.823 175.900 0.098 0.000 1.038 70 Y CA -1.315 56.763 58.100 -0.036 0.000 1.100 70 Y CB 2.008 40.454 38.460 -0.022 0.000 1.281 70 Y HN 0.179 nan 8.280 nan 0.000 0.488 71 N N 1.033 119.812 118.700 0.131 0.000 2.452 71 N HA -0.037 4.703 4.740 -0.000 0.000 0.266 71 N C 0.882 176.515 175.510 0.205 0.000 1.175 71 N CA 0.473 53.670 53.050 0.245 0.000 0.945 71 N CB 1.402 39.959 38.487 0.116 0.000 1.063 71 N HN 0.855 nan 8.380 nan 0.000 0.472 72 S N 3.433 119.265 115.700 0.220 0.000 2.365 72 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 72 S C 1.461 176.129 174.600 0.113 0.000 1.039 72 S CA 1.149 59.444 58.200 0.157 0.000 1.033 72 S CB -0.305 62.979 63.200 0.139 0.000 0.887 72 S HN 0.620 nan 8.310 nan 0.000 0.447 73 A N -0.200 122.683 122.820 0.105 0.000 2.346 73 A HA 0.617 4.937 4.320 -0.000 0.000 0.242 73 A C 1.188 178.807 177.584 0.057 0.000 1.323 73 A CA 0.040 52.122 52.037 0.075 0.000 0.940 73 A CB -0.517 18.526 19.000 0.072 0.000 0.943 73 A HN 0.478 nan 8.150 nan 0.000 0.501 74 L N -2.610 118.646 121.223 0.054 0.000 3.712 74 L HA 0.204 4.544 4.340 -0.000 0.000 0.357 74 L C 1.638 178.512 176.870 0.008 0.000 1.071 74 L CA 0.640 55.490 54.840 0.016 0.000 1.346 74 L CB -0.244 41.810 42.059 -0.008 0.000 1.923 74 L HN 0.359 nan 8.230 nan 0.000 0.621 75 K N 0.039 120.476 120.400 0.061 0.000 2.108 75 K HA -0.285 4.035 4.320 -0.000 0.000 0.219 75 K C 1.546 178.187 176.600 0.069 0.000 1.054 75 K CA 2.299 58.653 56.287 0.111 0.000 0.945 75 K CB -0.209 32.375 32.500 0.139 0.000 0.728 75 K HN 0.253 nan 8.250 nan 0.000 0.462 76 S N -0.301 115.425 115.700 0.044 0.000 2.595 76 S HA -0.005 4.465 4.470 -0.000 0.000 0.235 76 S C 1.102 175.700 174.600 -0.005 0.000 0.974 76 S CA 0.760 58.976 58.200 0.027 0.000 0.942 76 S CB -0.061 63.153 63.200 0.024 0.000 0.766 76 S HN 0.330 nan 8.310 nan 0.000 0.536 77 R N -0.206 120.272 120.500 -0.036 0.000 2.507 77 R HA 0.274 4.614 4.340 -0.000 0.000 0.230 77 R C 0.353 176.574 176.300 -0.132 0.000 0.897 77 R CA 0.050 56.109 56.100 -0.069 0.000 1.006 77 R CB 0.337 30.601 30.300 -0.060 0.000 1.341 77 R HN 0.235 nan 8.270 nan 0.000 0.604 78 L N -1.416 119.679 121.223 -0.213 0.000 2.347 78 L HA 0.773 5.113 4.340 -0.000 0.000 0.268 78 L C -0.193 176.399 176.870 -0.463 0.000 1.019 78 L CA -0.700 53.925 54.840 -0.359 0.000 0.806 78 L CB 1.346 43.123 42.059 -0.469 0.000 1.339 78 L HN -0.035 nan 8.230 nan 0.000 0.463 79 S N -0.346 115.055 115.700 -0.498 0.000 2.556 79 S HA 0.645 5.115 4.470 -0.000 0.000 0.280 79 S C -1.618 172.852 174.600 -0.217 0.000 1.141 79 S CA -0.460 57.562 58.200 -0.298 0.000 0.883 79 S CB 1.648 64.814 63.200 -0.056 0.000 1.103 79 S HN 0.574 nan 8.310 nan 0.000 0.453 80 V N 3.651 123.593 119.914 0.047 0.000 2.487 80 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 80 V C 0.109 176.274 176.094 0.118 0.000 1.028 80 V CA -0.294 62.058 62.300 0.087 0.000 0.860 80 V CB 1.654 33.611 31.823 0.223 0.000 0.991 80 V HN 1.001 nan 8.190 nan 0.000 0.427 81 T N 4.291 118.880 114.554 0.058 0.000 2.858 81 T HA 0.858 5.208 4.350 -0.000 0.000 0.285 81 T C -0.839 173.689 174.700 -0.286 0.000 1.052 81 T CA -0.926 61.145 62.100 -0.047 0.000 1.009 81 T CB 2.234 71.124 68.868 0.037 0.000 1.241 81 T HN 0.904 nan 8.240 nan 0.000 0.542 82 K N 0.199 120.330 120.400 -0.448 0.000 2.639 82 K HA 0.518 4.838 4.320 -0.000 0.000 0.279 82 K C -2.453 173.894 176.600 -0.422 0.000 0.976 82 K CA -0.931 55.002 56.287 -0.590 0.000 0.861 82 K CB 1.288 33.637 32.500 -0.252 0.000 1.436 82 K HN 0.433 nan 8.250 nan 0.000 0.400 83 D N 1.704 121.869 120.400 -0.391 0.000 2.454 83 D HA 0.265 4.905 4.640 -0.000 0.000 0.247 83 D C -0.373 175.876 176.300 -0.085 0.000 1.129 83 D CA -0.463 53.444 54.000 -0.155 0.000 0.877 83 D CB 1.039 41.813 40.800 -0.043 0.000 1.082 83 D HN 0.641 nan 8.370 nan 0.000 0.537 84 N N 1.489 120.156 118.700 -0.056 0.000 2.120 84 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 84 N C 1.238 176.736 175.510 -0.020 0.000 1.024 84 N CA 0.874 53.906 53.050 -0.030 0.000 0.852 84 N CB 0.305 38.782 38.487 -0.017 0.000 1.003 84 N HN 0.314 nan 8.380 nan 0.000 0.424 85 S N 0.639 116.331 115.700 -0.012 0.000 2.447 85 S HA 0.007 4.476 4.470 -0.000 0.000 0.233 85 S C 1.476 176.075 174.600 -0.001 0.000 1.006 85 S CA 0.945 59.142 58.200 -0.005 0.000 0.957 85 S CB 0.145 63.346 63.200 0.002 0.000 0.773 85 S HN 0.349 nan 8.310 nan 0.000 0.507 86 K N 0.647 121.050 120.400 0.006 0.000 2.358 86 K HA 0.245 4.565 4.320 -0.000 0.000 0.200 86 K C -0.078 176.527 176.600 0.009 0.000 1.030 86 K CA 0.111 56.411 56.287 0.022 0.000 1.097 86 K CB 0.543 33.082 32.500 0.065 0.000 0.862 86 K HN 0.111 nan 8.250 nan 0.000 0.534 87 S N 1.962 117.651 115.700 -0.020 0.000 3.711 87 S HA -0.181 4.289 4.470 -0.000 0.000 0.374 87 S C -0.728 173.858 174.600 -0.023 0.000 0.969 87 S CA 0.723 58.892 58.200 -0.052 0.000 1.198 87 S CB -1.363 61.778 63.200 -0.100 0.000 0.903 87 S HN 0.441 nan 8.310 nan 0.000 0.493 88 Q N -0.445 119.355 119.800 0.000 0.000 2.305 88 Q HA 0.673 5.013 4.340 -0.000 0.000 0.271 88 Q C -0.723 175.236 176.000 -0.068 0.000 1.046 88 Q CA -0.800 55.057 55.803 0.090 0.000 0.798 88 Q CB 2.365 31.320 28.738 0.361 0.000 1.286 88 Q HN 0.217 nan 8.270 nan 0.000 0.435 89 V N 3.350 123.316 119.914 0.086 0.000 2.532 89 V HA 0.560 4.679 4.120 -0.000 0.000 0.295 89 V C -0.597 175.755 176.094 0.429 0.000 1.041 89 V CA -0.371 61.977 62.300 0.079 0.000 0.926 89 V CB 0.875 32.819 31.823 0.202 0.000 0.992 89 V HN 0.624 nan 8.190 nan 0.000 0.457 90 F N 3.735 123.805 119.950 0.201 0.000 2.541 90 F HA 0.717 5.243 4.527 -0.000 0.000 0.331 90 F C -0.093 175.648 175.800 -0.098 0.000 1.057 90 F CA -1.118 56.920 58.000 0.062 0.000 0.975 90 F CB 1.965 40.959 39.000 -0.009 0.000 1.246 90 F HN 0.243 nan 8.300 nan 0.000 0.484 91 L N 1.495 122.595 121.223 -0.205 0.000 2.422 91 L HA 0.558 4.898 4.340 -0.000 0.000 0.264 91 L C -1.553 175.079 176.870 -0.397 0.000 0.984 91 L CA -0.595 53.871 54.840 -0.623 0.000 0.819 91 L CB 2.296 43.454 42.059 -1.501 0.000 1.330 91 L HN 0.667 nan 8.230 nan 0.000 0.410 92 K N 5.849 126.042 120.400 -0.344 0.000 2.615 92 K HA 0.525 4.845 4.320 -0.000 0.000 0.249 92 K C -1.382 175.068 176.600 -0.250 0.000 0.977 92 K CA -0.484 55.650 56.287 -0.255 0.000 0.833 92 K CB 2.340 34.749 32.500 -0.151 0.000 1.208 92 K HN 0.596 nan 8.250 nan 0.000 0.443 93 M N 1.678 121.135 119.600 -0.239 0.000 2.821 93 M HA 0.453 4.933 4.480 -0.000 0.000 0.304 93 M C -0.508 175.706 176.300 -0.143 0.000 1.233 93 M CA -0.840 54.346 55.300 -0.191 0.000 0.851 93 M CB 2.074 34.562 32.600 -0.188 0.000 1.723 93 M HN 0.761 nan 8.290 nan 0.000 0.493 94 N N -2.506 116.130 118.700 -0.106 0.000 3.227 94 N HA 0.374 5.113 4.740 -0.000 0.000 0.241 94 N C -1.031 174.445 175.510 -0.058 0.000 1.480 94 N CA -0.682 52.320 53.050 -0.081 0.000 0.886 94 N CB 1.079 39.524 38.487 -0.070 0.000 1.406 94 N HN 0.573 nan 8.380 nan 0.000 0.514 95 S N -1.366 114.306 115.700 -0.046 0.000 3.561 95 S HA -0.152 4.318 4.470 -0.000 0.000 0.318 95 S C -0.049 174.535 174.600 -0.028 0.000 1.181 95 S CA 0.515 58.697 58.200 -0.031 0.000 0.916 95 S CB -2.100 61.085 63.200 -0.025 0.000 0.966 95 S HN 0.537 nan 8.310 nan 0.000 0.550 96 L N 0.698 121.899 121.223 -0.037 0.000 2.499 96 L HA 0.228 4.568 4.340 -0.000 0.000 0.281 96 L C 0.917 177.778 176.870 -0.015 0.000 1.234 96 L CA 0.392 55.214 54.840 -0.029 0.000 0.839 96 L CB 0.076 42.107 42.059 -0.046 0.000 1.104 96 L HN 0.287 nan 8.230 nan 0.000 0.500 97 Q N 0.296 120.095 119.800 -0.001 0.000 2.831 97 Q HA 0.295 4.635 4.340 -0.000 0.000 0.322 97 Q C 0.772 176.781 176.000 0.014 0.000 0.923 97 Q CA -0.626 55.180 55.803 0.004 0.000 0.767 97 Q CB 1.514 30.255 28.738 0.005 0.000 1.469 97 Q HN 0.593 nan 8.270 nan 0.000 0.496 98 S N 0.359 116.067 115.700 0.014 0.000 2.369 98 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 98 S C 1.627 176.245 174.600 0.030 0.000 1.043 98 S CA 2.055 60.267 58.200 0.020 0.000 1.074 98 S CB -0.692 62.517 63.200 0.016 0.000 0.962 98 S HN 0.834 nan 8.310 nan 0.000 0.433 99 G N 2.049 110.866 108.800 0.029 0.000 2.545 99 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.222 99 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.222 99 G C 0.891 175.822 174.900 0.051 0.000 1.126 99 G CA 1.327 46.447 45.100 0.034 0.000 0.754 99 G HN 0.469 nan 8.290 nan 0.000 0.583 100 D N 0.563 121.002 120.400 0.065 0.000 2.378 100 D HA 0.002 4.642 4.640 -0.000 0.000 0.222 100 D C 0.952 177.359 176.300 0.178 0.000 0.980 100 D CA 0.372 54.446 54.000 0.123 0.000 0.907 100 D CB 0.004 40.861 40.800 0.094 0.000 0.899 100 D HN 0.173 nan 8.370 nan 0.000 0.527 101 S N 0.391 116.158 115.700 0.111 0.000 2.510 101 S HA 0.492 4.962 4.470 -0.000 0.000 0.279 101 S C 0.394 175.061 174.600 0.112 0.000 1.284 101 S CA -0.363 57.907 58.200 0.117 0.000 1.059 101 S CB 1.569 64.808 63.200 0.065 0.000 0.901 101 S HN 0.366 nan 8.310 nan 0.000 0.491 102 A N 3.435 126.350 122.820 0.157 0.000 2.526 102 A HA 0.704 5.024 4.320 -0.000 0.000 0.306 102 A C -1.307 176.324 177.584 0.077 0.000 1.088 102 A CA -0.916 51.147 52.037 0.044 0.000 0.600 102 A CB 0.831 19.756 19.000 -0.125 0.000 1.423 102 A HN 0.629 nan 8.150 nan 0.000 0.582 103 R N -0.103 120.384 120.500 -0.021 0.000 2.393 103 R HA 0.619 4.959 4.340 -0.000 0.000 0.315 103 R C -1.986 174.231 176.300 -0.138 0.000 0.952 103 R CA -0.290 55.794 56.100 -0.026 0.000 0.842 103 R CB 0.821 31.095 30.300 -0.043 0.000 1.163 103 R HN 0.604 nan 8.270 nan 0.000 0.450 104 Y N 3.756 123.993 120.300 -0.105 0.000 2.328 104 Y HA 0.333 4.883 4.550 -0.000 0.000 0.337 104 Y C -0.688 175.232 175.900 0.033 0.000 1.008 104 Y CA -0.318 57.826 58.100 0.074 0.000 1.129 104 Y CB 1.061 39.589 38.460 0.112 0.000 1.185 104 Y HN 0.424 nan 8.280 nan 0.000 0.476 105 Y N 1.099 121.622 120.300 0.371 0.000 2.485 105 Y HA 0.541 5.091 4.550 -0.000 0.000 0.345 105 Y C -0.310 175.531 175.900 -0.098 0.000 0.998 105 Y CA -1.962 56.266 58.100 0.213 0.000 1.059 105 Y CB 1.418 40.027 38.460 0.249 0.000 1.234 105 Y HN 0.660 nan 8.280 nan 0.000 0.461 106 c N 2.118 120.541 118.600 -0.295 0.000 2.264 106 c HA 0.872 5.442 4.570 -0.000 0.000 0.322 106 c C -0.118 173.669 174.090 -0.506 0.000 1.210 106 c CA -1.009 54.753 56.329 -0.944 0.000 1.539 106 c CB -0.412 41.229 42.510 -1.449 0.000 2.167 106 c HN 0.791 nan 8.230 nan 0.000 0.463 107 V N 4.681 124.247 119.914 -0.579 0.000 3.158 107 V HA 0.991 5.111 4.120 -0.000 0.000 0.315 107 V C -0.219 175.582 176.094 -0.489 0.000 1.148 107 V CA 0.315 62.260 62.300 -0.592 0.000 1.042 107 V CB 2.221 33.265 31.823 -1.299 0.000 1.101 107 V HN 1.259 nan 8.190 nan 0.000 0.448 108 T N 1.905 116.226 114.554 -0.387 0.000 3.045 108 T HA 0.361 4.711 4.350 -0.000 0.000 0.367 108 T C -0.183 174.363 174.700 -0.257 0.000 1.669 108 T CA -0.031 61.857 62.100 -0.353 0.000 0.957 108 T CB -0.872 67.722 68.868 -0.457 0.000 1.914 108 T HN 1.902 nan 8.240 nan 0.000 0.508 109 G N 1.220 109.859 108.800 -0.270 0.000 4.636 109 G HA2 0.517 4.477 3.960 -0.000 0.000 0.212 109 G HA3 0.517 4.477 3.960 -0.000 0.000 0.212 109 G C -0.373 174.388 174.900 -0.232 0.000 0.829 109 G CA 0.393 45.285 45.100 -0.347 0.000 0.833 109 G HN 1.280 nan 8.290 nan 0.000 0.510 137 D N 0.402 120.810 120.400 0.013 0.000 2.178 137 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 137 D C -0.174 175.803 176.300 -0.538 0.000 0.980 137 D CA 1.934 55.767 54.000 -0.278 0.000 0.842 137 D CB 0.077 40.619 40.800 -0.429 0.000 0.948 137 D HN 0.259 nan 8.370 nan 0.000 0.472 138 Y N -1.968 118.415 120.300 0.137 0.000 2.477 138 Y HA 0.429 4.979 4.550 -0.000 0.000 0.347 138 Y C -0.521 175.522 175.900 0.238 0.000 0.981 138 Y CA -1.280 56.946 58.100 0.210 0.000 1.033 138 Y CB 1.354 39.877 38.460 0.104 0.000 1.245 138 Y HN -0.254 nan 8.280 nan 0.000 0.455 139 W N 0.170 121.574 121.300 0.173 0.000 2.967 139 W HA 0.792 5.452 4.660 -0.000 0.000 0.342 139 W C -0.038 176.577 176.519 0.161 0.000 1.162 139 W CA -1.371 56.053 57.345 0.130 0.000 1.085 139 W CB 1.471 30.963 29.460 0.053 0.000 1.460 139 W HN 0.665 nan 8.180 nan 0.000 0.584 140 G N -0.005 109.065 108.800 0.451 0.000 2.537 140 G HA2 0.378 4.338 3.960 -0.000 0.000 0.308 140 G HA3 0.378 4.338 3.960 -0.000 0.000 0.308 140 G C -0.080 175.068 174.900 0.413 0.000 1.237 140 G CA -0.401 44.895 45.100 0.327 0.000 0.968 140 G HN 0.336 nan 8.290 nan 0.000 0.481 141 Q N -0.181 119.778 119.800 0.264 0.000 2.118 141 Q HA 0.163 4.502 4.340 -0.000 0.000 0.211 141 Q C 1.533 177.637 176.000 0.173 0.000 0.998 141 Q CA 2.241 58.177 55.803 0.221 0.000 0.872 141 Q CB -0.612 28.201 28.738 0.125 0.000 0.925 141 Q HN 1.693 nan 8.270 nan 0.000 0.414 142 G N -2.453 106.367 108.800 0.034 0.000 2.555 142 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.686 142 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.686 142 G C -0.954 173.869 174.900 -0.127 0.000 1.275 142 G CA -0.535 44.369 45.100 -0.326 0.000 0.871 142 G HN 0.182 nan 8.290 nan 0.000 0.603 143 T N 0.769 115.260 114.554 -0.104 0.000 2.921 143 T HA 0.678 5.028 4.350 -0.000 0.000 0.297 143 T C 0.174 174.891 174.700 0.028 0.000 1.013 143 T CA -0.193 61.904 62.100 -0.005 0.000 0.990 143 T CB 1.842 70.729 68.868 0.031 0.000 1.023 143 T HN 0.800 nan 8.240 nan 0.000 0.447 144 T N 2.829 117.396 114.554 0.021 0.000 2.904 144 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 144 T C -0.558 174.175 174.700 0.055 0.000 1.018 144 T CA -0.445 61.685 62.100 0.050 0.000 1.075 144 T CB 0.503 69.388 68.868 0.029 0.000 0.986 144 T HN 0.459 nan 8.240 nan 0.000 0.523 145 L N 2.459 123.736 121.223 0.091 0.000 2.528 145 L HA 0.455 4.794 4.340 -0.000 0.000 0.267 145 L C -0.894 176.013 176.870 0.061 0.000 0.961 145 L CA -0.139 54.731 54.840 0.050 0.000 0.866 145 L CB 1.884 43.957 42.059 0.022 0.000 1.248 145 L HN 0.648 nan 8.230 nan 0.000 0.404 146 T N 4.075 118.643 114.554 0.023 0.000 2.792 146 T HA 0.616 4.966 4.350 -0.000 0.000 0.280 146 T C -0.431 174.272 174.700 0.005 0.000 0.990 146 T CA -0.517 61.596 62.100 0.022 0.000 0.960 146 T CB 1.562 70.439 68.868 0.015 0.000 0.939 146 T HN 0.517 nan 8.240 nan 0.000 0.439 147 V N 0.866 120.785 119.914 0.009 0.000 2.427 147 V HA 0.946 5.066 4.120 -0.000 0.000 0.286 147 V C 0.166 176.258 176.094 -0.004 0.000 1.034 147 V CA -0.368 61.930 62.300 -0.004 0.000 0.893 147 V CB 0.578 32.399 31.823 -0.002 0.000 0.982 147 V HN 1.136 nan 8.190 nan 0.000 0.452 148 S N 0.000 115.694 115.700 -0.010 0.000 2.498 148 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 148 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 148 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517