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 1dl7_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFSLT GYGVNWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGSTDYN SALKSRLNIS KDKSKSQVFL RMYSLQTDDT ARYYcARDYG DATA SEQUENCE PYWGQGTLVT VS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.953 176.000 -0.079 0.000 1.003 1 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 1 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 2 V N 2.333 122.133 119.914 -0.191 0.000 3.385 2 V HA 0.549 4.669 4.120 0.000 0.000 0.301 2 V C -0.174 175.845 176.094 -0.124 0.000 1.082 2 V CA 0.053 62.190 62.300 -0.273 0.000 1.085 2 V CB 1.454 32.756 31.823 -0.868 0.000 1.152 2 V HN 0.876 nan 8.190 nan 0.000 0.465 3 Q N 1.111 120.877 119.800 -0.058 0.000 2.520 3 Q HA 0.456 4.796 4.340 0.000 0.000 0.237 3 Q C -2.063 173.954 176.000 0.027 0.000 0.875 3 Q CA -0.351 55.452 55.803 0.000 0.000 1.028 3 Q CB 1.535 30.277 28.738 0.006 0.000 1.534 3 Q HN 0.542 nan 8.270 nan 0.000 0.471 4 L N 1.982 123.228 121.223 0.039 0.000 2.304 4 L HA 0.714 5.054 4.340 0.000 0.000 0.268 4 L C -0.830 176.061 176.870 0.035 0.000 1.010 4 L CA -0.514 54.343 54.840 0.029 0.000 0.813 4 L CB 1.845 43.912 42.059 0.013 0.000 1.315 4 L HN 0.404 nan 8.230 nan 0.000 0.445 5 K N 1.450 121.865 120.400 0.024 0.000 2.664 5 K HA 0.125 4.445 4.320 0.000 0.000 0.298 5 K C -1.320 175.314 176.600 0.056 0.000 1.152 5 K CA -0.494 55.821 56.287 0.047 0.000 1.038 5 K CB 1.356 33.882 32.500 0.044 0.000 1.342 5 K HN 0.554 nan 8.250 nan 0.000 0.496 6 E N 1.743 121.984 120.200 0.067 0.000 1.896 6 E HA 0.008 4.358 4.350 0.000 0.000 0.276 6 E C -0.586 176.070 176.600 0.093 0.000 1.171 6 E CA -0.065 56.391 56.400 0.094 0.000 1.118 6 E CB -0.554 29.212 29.700 0.110 0.000 1.077 6 E HN 0.279 nan 8.360 nan 0.000 0.452 7 S N 1.149 116.910 115.700 0.101 0.000 3.900 7 S HA 0.402 4.873 4.470 0.000 0.000 0.248 7 S C 0.611 175.253 174.600 0.070 0.000 1.310 7 S CA -0.380 57.867 58.200 0.078 0.000 0.915 7 S CB 0.454 63.701 63.200 0.078 0.000 1.588 7 S HN 0.506 nan 8.310 nan 0.000 0.472 8 G N 2.068 110.894 108.800 0.044 0.000 2.601 8 G HA2 0.717 4.677 3.960 0.000 0.000 0.317 8 G HA3 0.717 4.677 3.960 0.000 0.000 0.317 8 G C -2.706 172.180 174.900 -0.023 0.000 1.246 8 G CA -1.679 43.421 45.100 -0.000 0.000 1.012 8 G HN 0.459 nan 8.290 nan 0.000 0.494 9 P HA 0.272 nan 4.420 nan 0.000 0.301 9 P C 1.055 178.325 177.300 -0.050 0.000 1.348 9 P CA 0.041 63.111 63.100 -0.050 0.000 0.826 9 P CB 1.318 32.978 31.700 -0.067 0.000 0.945 10 G N 3.971 112.753 108.800 -0.030 0.000 4.103 10 G HA2 -0.268 3.692 3.960 0.000 0.000 0.250 10 G HA3 -0.268 3.692 3.960 0.000 0.000 0.250 10 G C 0.371 175.256 174.900 -0.026 0.000 0.856 10 G CA 0.911 45.998 45.100 -0.022 0.000 0.713 10 G HN 0.615 nan 8.290 nan 0.000 1.486 11 L N -1.577 119.633 121.223 -0.021 0.000 2.569 11 L HA 0.784 5.124 4.340 0.000 0.000 0.247 11 L C -0.071 176.780 176.870 -0.032 0.000 1.135 11 L CA -0.709 54.120 54.840 -0.019 0.000 0.812 11 L CB 1.661 43.714 42.059 -0.010 0.000 1.431 11 L HN 0.439 nan 8.230 nan 0.000 0.499 12 V N 0.269 120.165 119.914 -0.029 0.000 3.077 12 V HA 0.728 4.848 4.120 0.000 0.000 0.299 12 V C -0.722 175.359 176.094 -0.023 0.000 1.276 12 V CA -0.325 61.953 62.300 -0.037 0.000 0.993 12 V CB 1.723 33.511 31.823 -0.060 0.000 1.076 12 V HN 1.157 nan 8.190 nan 0.000 0.434 13 A N 4.827 127.635 122.820 -0.020 0.000 2.295 13 A HA 0.940 5.260 4.320 0.000 0.000 0.318 13 A C -2.765 174.813 177.584 -0.010 0.000 1.134 13 A CA -1.781 50.249 52.037 -0.012 0.000 0.827 13 A CB 0.840 19.834 19.000 -0.011 0.000 1.136 13 A HN 0.582 nan 8.150 nan 0.000 0.493 14 P HA 0.215 nan 4.420 nan 0.000 0.268 14 P C 0.673 177.972 177.300 -0.001 0.000 1.205 14 P CA 0.946 64.046 63.100 -0.000 0.000 0.771 14 P CB 1.276 32.978 31.700 0.003 0.000 0.858 15 S N -0.719 114.982 115.700 0.002 0.000 1.736 15 S HA -0.160 4.310 4.470 0.000 0.000 0.241 15 S C 0.644 175.246 174.600 0.004 0.000 0.922 15 S CA 1.196 59.398 58.200 0.003 0.000 1.380 15 S CB -1.272 61.927 63.200 -0.000 0.000 1.705 15 S HN 0.581 nan 8.310 nan 0.000 0.532 16 Q N 1.731 121.529 119.800 -0.003 0.000 2.407 16 Q HA 0.689 5.029 4.340 0.000 0.000 0.214 16 Q C 0.298 176.294 176.000 -0.006 0.000 1.043 16 Q CA 0.223 56.023 55.803 -0.005 0.000 0.983 16 Q CB 0.662 29.391 28.738 -0.015 0.000 1.211 16 Q HN 0.497 nan 8.270 nan 0.000 0.564 17 S N -0.394 115.300 115.700 -0.009 0.000 2.677 17 S HA 0.824 5.294 4.470 0.000 0.000 0.304 17 S C -0.822 173.724 174.600 -0.089 0.000 1.108 17 S CA -0.894 57.286 58.200 -0.032 0.000 0.944 17 S CB 1.153 64.374 63.200 0.035 0.000 1.127 17 S HN 0.503 nan 8.310 nan 0.000 0.511 18 L N -0.428 120.699 121.223 -0.159 0.000 2.279 18 L HA 1.003 5.343 4.340 0.000 0.000 0.262 18 L C -0.642 176.080 176.870 -0.246 0.000 1.019 18 L CA -0.336 54.384 54.840 -0.201 0.000 0.823 18 L CB 2.134 44.037 42.059 -0.259 0.000 1.358 18 L HN 0.710 nan 8.230 nan 0.000 0.432 19 S N 1.832 117.393 115.700 -0.231 0.000 2.566 19 S HA 0.753 5.223 4.470 0.000 0.000 0.273 19 S C -1.265 173.218 174.600 -0.195 0.000 1.157 19 S CA -0.743 57.316 58.200 -0.235 0.000 0.938 19 S CB 0.828 63.919 63.200 -0.180 0.000 1.087 19 S HN 0.729 nan 8.310 nan 0.000 0.474 20 I N 2.824 123.263 120.570 -0.219 0.000 2.785 20 I HA 0.518 4.688 4.170 0.000 0.000 0.302 20 I C -0.386 175.796 176.117 0.109 0.000 1.069 20 I CA -0.761 60.500 61.300 -0.065 0.000 1.045 20 I CB 2.363 40.344 38.000 -0.032 0.000 1.236 20 I HN 0.590 nan 8.210 nan 0.000 0.429 21 T N 2.761 117.481 114.554 0.277 0.000 2.848 21 T HA 0.246 4.596 4.350 0.000 0.000 0.285 21 T C -0.815 174.121 174.700 0.393 0.000 0.995 21 T CA -0.323 62.031 62.100 0.424 0.000 0.970 21 T CB 1.674 70.745 68.868 0.337 0.000 0.976 21 T HN 0.678 nan 8.240 nan 0.000 0.441 22 c N 4.465 123.293 118.600 0.379 0.000 2.273 22 c HA 0.621 5.191 4.570 0.000 0.000 0.328 22 c C 0.473 174.586 174.090 0.039 0.000 1.275 22 c CA -0.360 56.029 56.329 0.100 0.000 1.704 22 c CB -1.077 41.326 42.510 -0.178 0.000 2.326 22 c HN 0.945 nan 8.230 nan 0.000 0.517 23 T N 6.296 120.868 114.554 0.031 0.000 2.832 23 T HA 0.402 4.752 4.350 0.000 0.000 0.313 23 T C 0.293 174.976 174.700 -0.028 0.000 1.035 23 T CA -0.428 61.676 62.100 0.007 0.000 0.950 23 T CB 0.378 69.265 68.868 0.031 0.000 0.984 23 T HN 0.865 nan 8.240 nan 0.000 0.486 24 V N 1.110 120.977 119.914 -0.077 0.000 3.596 24 V HA 0.945 5.065 4.120 0.000 0.000 0.288 24 V C 0.106 176.124 176.094 -0.127 0.000 1.021 24 V CA -0.350 61.899 62.300 -0.086 0.000 1.020 24 V CB 1.379 33.111 31.823 -0.152 0.000 1.243 24 V HN 1.121 nan 8.190 nan 0.000 0.433 25 S N -0.981 114.639 115.700 -0.133 0.000 2.633 25 S HA 0.582 5.052 4.470 0.000 0.000 0.271 25 S C 0.303 174.894 174.600 -0.016 0.000 1.112 25 S CA 0.219 58.351 58.200 -0.115 0.000 0.828 25 S CB 0.553 63.728 63.200 -0.043 0.000 1.086 25 S HN 2.906 nan 8.310 nan 0.000 0.461 26 G N 0.738 109.532 108.800 -0.010 0.000 2.148 26 G HA2 0.045 4.005 3.960 0.000 0.000 0.254 26 G HA3 0.045 4.005 3.960 0.000 0.000 0.254 26 G C 0.017 175.056 174.900 0.231 0.000 0.981 26 G CA 0.832 45.980 45.100 0.080 0.000 0.670 26 G HN 2.228 nan 8.290 nan 0.000 0.528 27 F N -1.934 118.000 119.950 -0.027 0.000 2.890 27 F HA 0.601 5.128 4.527 0.000 0.000 0.326 27 F C -0.317 175.523 175.800 0.067 0.000 1.143 27 F CA -0.883 57.141 58.000 0.040 0.000 0.906 27 F CB 0.221 39.257 39.000 0.060 0.000 1.303 27 F HN 0.807 nan 8.300 nan 0.000 0.447 28 S N 2.134 117.903 115.700 0.116 0.000 2.523 28 S HA 0.363 4.833 4.470 0.000 0.000 0.275 28 S C 0.396 175.016 174.600 0.034 0.000 1.281 28 S CA -0.742 57.442 58.200 -0.026 0.000 1.050 28 S CB 1.216 64.434 63.200 0.030 0.000 0.937 28 S HN 0.920 nan 8.310 nan 0.000 0.492 29 L N 3.055 124.203 121.223 -0.125 0.000 2.675 29 L HA -0.010 4.330 4.340 0.000 0.000 0.238 29 L C 1.830 178.732 176.870 0.054 0.000 1.155 29 L CA 1.000 55.831 54.840 -0.015 0.000 0.881 29 L CB -0.733 41.263 42.059 -0.105 0.000 1.008 29 L HN 1.054 nan 8.230 nan 0.000 0.443 30 T N -6.936 107.632 114.554 0.022 0.000 2.985 30 T HA 0.101 4.451 4.350 0.000 0.000 0.254 30 T C 1.558 176.215 174.700 -0.073 0.000 1.021 30 T CA 0.456 62.554 62.100 -0.003 0.000 0.957 30 T CB 0.442 69.300 68.868 -0.017 0.000 1.047 30 T HN 0.234 nan 8.240 nan 0.000 0.511 31 G N -0.092 108.600 108.800 -0.179 0.000 2.985 31 G HA2 0.451 4.411 3.960 0.000 0.000 0.209 31 G HA3 0.451 4.411 3.960 0.000 0.000 0.209 31 G C -0.277 174.009 174.900 -1.023 0.000 1.165 31 G CA -0.098 44.644 45.100 -0.598 0.000 0.776 31 G HN 0.562 nan 8.290 nan 0.000 0.541 32 Y N -2.407 117.926 120.300 0.055 0.000 2.788 32 Y HA 0.557 5.107 4.550 0.000 0.000 0.335 32 Y C 0.544 176.476 175.900 0.053 0.000 1.287 32 Y CA -1.113 56.989 58.100 0.003 0.000 1.068 32 Y CB 0.491 38.932 38.460 -0.031 0.000 1.340 32 Y HN 0.075 nan 8.280 nan 0.000 0.449 33 G N 0.082 109.014 108.800 0.221 0.000 2.488 33 G HA2 0.617 4.577 3.960 0.000 0.000 0.318 33 G HA3 0.617 4.577 3.960 0.000 0.000 0.318 33 G C -1.658 173.258 174.900 0.026 0.000 1.188 33 G CA -0.777 44.340 45.100 0.028 0.000 0.944 33 G HN 0.413 nan 8.290 nan 0.000 0.495 34 V N 1.128 121.014 119.914 -0.045 0.000 2.733 34 V HA 0.417 4.537 4.120 0.000 0.000 0.306 34 V C -0.726 175.278 176.094 -0.150 0.000 1.084 34 V CA -1.064 61.169 62.300 -0.111 0.000 0.905 34 V CB 1.807 33.572 31.823 -0.096 0.000 1.010 34 V HN 0.788 nan 8.190 nan 0.000 0.424 35 N N 2.198 120.758 118.700 -0.234 0.000 2.292 35 N HA 0.526 5.266 4.740 0.000 0.000 0.303 35 N C -1.769 173.547 175.510 -0.325 0.000 1.140 35 N CA -0.591 52.388 53.050 -0.119 0.000 0.788 35 N CB 2.697 41.260 38.487 0.127 0.000 1.361 35 N HN 0.594 nan 8.380 nan 0.000 0.489 36 W N 1.284 122.480 121.300 -0.173 0.000 2.296 36 W HA 0.448 5.108 4.660 0.000 0.000 0.316 36 W C -0.407 176.036 176.519 -0.128 0.000 1.022 36 W CA -0.507 56.770 57.345 -0.114 0.000 1.324 36 W CB 0.878 30.293 29.460 -0.075 0.000 1.227 36 W HN 0.019 nan 8.180 nan 0.000 0.409 37 V N 4.167 124.129 119.914 0.080 0.000 2.732 37 V HA 0.717 4.837 4.120 0.000 0.000 0.310 37 V C -0.019 176.157 176.094 0.136 0.000 1.053 37 V CA -1.325 61.032 62.300 0.094 0.000 0.957 37 V CB 1.774 33.588 31.823 -0.015 0.000 1.018 37 V HN 0.524 nan 8.190 nan 0.000 0.452 38 R N 2.439 122.974 120.500 0.058 0.000 2.626 38 R HA 0.650 4.990 4.340 0.000 0.000 0.274 38 R C -1.419 174.868 176.300 -0.021 0.000 1.031 38 R CA -0.791 55.230 56.100 -0.131 0.000 0.898 38 R CB 2.031 31.886 30.300 -0.741 0.000 1.222 38 R HN 0.701 nan 8.270 nan 0.000 0.455 39 Q N 3.733 123.555 119.800 0.036 0.000 2.339 39 Q HA 0.436 4.776 4.340 0.000 0.000 0.268 39 Q C -2.485 173.533 176.000 0.031 0.000 1.027 39 Q CA -2.247 53.607 55.803 0.084 0.000 0.759 39 Q CB 2.394 31.252 28.738 0.200 0.000 1.244 39 Q HN 0.439 nan 8.270 nan 0.000 0.464 40 P HA 0.079 nan 4.420 nan 0.000 0.269 40 P C -2.587 174.740 177.300 0.045 0.000 1.209 40 P CA -0.954 62.160 63.100 0.023 0.000 0.776 40 P CB 0.103 31.818 31.700 0.024 0.000 0.876 41 P HA -0.019 nan 4.420 nan 0.000 0.261 41 P C 0.403 177.727 177.300 0.041 0.000 1.203 41 P CA 0.936 64.066 63.100 0.050 0.000 0.767 41 P CB -0.252 31.476 31.700 0.046 0.000 0.785 42 G N 2.379 111.203 108.800 0.041 0.000 2.385 42 G HA2 -0.216 3.744 3.960 0.000 0.000 0.294 42 G HA3 -0.216 3.744 3.960 0.000 0.000 0.294 42 G C -0.254 174.664 174.900 0.030 0.000 1.070 42 G CA -0.059 45.059 45.100 0.031 0.000 1.172 42 G HN 0.713 nan 8.290 nan 0.000 0.516 43 K N -1.363 119.058 120.400 0.034 0.000 2.680 43 K HA 0.568 4.888 4.320 0.000 0.000 0.295 43 K C 0.685 177.307 176.600 0.037 0.000 1.052 43 K CA -0.465 55.842 56.287 0.033 0.000 0.863 43 K CB 1.015 33.535 32.500 0.033 0.000 1.549 43 K HN 0.647 nan 8.250 nan 0.000 0.391 44 G N 0.829 109.651 108.800 0.037 0.000 2.634 44 G HA2 0.343 4.303 3.960 0.000 0.000 0.255 44 G HA3 0.343 4.303 3.960 0.000 0.000 0.255 44 G C 0.002 174.940 174.900 0.063 0.000 1.205 44 G CA -0.558 44.568 45.100 0.042 0.000 0.884 44 G HN 0.276 nan 8.290 nan 0.000 0.549 45 L N -0.158 121.112 121.223 0.078 0.000 2.436 45 L HA 0.449 4.789 4.340 0.000 0.000 0.265 45 L C 0.398 177.339 176.870 0.119 0.000 1.168 45 L CA 0.009 54.922 54.840 0.122 0.000 0.815 45 L CB 1.135 43.287 42.059 0.154 0.000 1.109 45 L HN 0.708 nan 8.230 nan 0.000 0.462 46 E N 1.251 121.534 120.200 0.137 0.000 2.321 46 E HA 0.159 4.509 4.350 0.000 0.000 0.281 46 E C -1.925 174.799 176.600 0.206 0.000 0.910 46 E CA -0.743 55.746 56.400 0.148 0.000 0.770 46 E CB 1.548 31.303 29.700 0.092 0.000 1.225 46 E HN 0.461 nan 8.360 nan 0.000 0.417 47 W N 5.751 127.079 121.300 0.045 0.000 2.316 47 W HA 0.369 5.029 4.660 0.000 0.000 0.321 47 W C -0.375 176.195 176.519 0.086 0.000 1.203 47 W CA -0.248 57.129 57.345 0.053 0.000 1.214 47 W CB 0.879 30.362 29.460 0.039 0.000 1.169 47 W HN 0.710 nan 8.180 nan 0.000 0.561 48 L N 4.189 125.191 121.223 -0.367 0.000 2.653 48 L HA 0.591 4.931 4.340 0.000 0.000 0.230 48 L C 1.062 177.524 176.870 -0.679 0.000 1.055 48 L CA 0.372 55.026 54.840 -0.309 0.000 0.880 48 L CB -0.212 41.785 42.059 -0.104 0.000 1.195 48 L HN 0.569 nan 8.230 nan 0.000 0.492 49 G N 0.152 108.190 108.800 -1.269 0.000 2.441 49 G HA2 0.539 4.499 3.960 0.000 0.000 0.294 49 G HA3 0.539 4.499 3.960 0.000 0.000 0.294 49 G C -1.892 172.555 174.900 -0.754 0.000 1.393 49 G CA -0.335 44.047 45.100 -1.196 0.000 0.796 49 G HN -0.078 nan 8.290 nan 0.000 0.494 50 M N -0.650 118.794 119.600 -0.260 0.000 2.569 50 M HA 0.880 5.360 4.480 0.000 0.000 0.279 50 M C -2.165 174.104 176.300 -0.052 0.000 1.253 50 M CA -1.035 54.280 55.300 0.025 0.000 0.867 50 M CB 2.598 35.360 32.600 0.270 0.000 1.727 50 M HN 0.982 nan 8.290 nan 0.000 0.467 51 I N 2.638 123.174 120.570 -0.056 0.000 2.517 51 I HA 0.525 4.695 4.170 0.000 0.000 0.280 51 I C -1.688 174.451 176.117 0.036 0.000 1.061 51 I CA 0.073 61.397 61.300 0.040 0.000 1.091 51 I CB 0.862 38.924 38.000 0.104 0.000 1.205 51 I HN 0.842 nan 8.210 nan 0.000 0.459 52 W N 4.903 126.244 121.300 0.069 0.000 2.456 52 W HA 0.218 4.878 4.660 0.000 0.000 0.343 52 W C 1.759 178.314 176.519 0.060 0.000 1.211 52 W CA 0.986 58.374 57.345 0.072 0.000 1.353 52 W CB 0.135 29.628 29.460 0.054 0.000 1.189 52 W HN 0.724 nan 8.180 nan 0.000 0.587 53 G N 0.934 109.896 108.800 0.269 0.000 2.498 53 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 53 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 53 G C 1.135 176.109 174.900 0.123 0.000 1.119 53 G CA 1.234 46.419 45.100 0.142 0.000 0.766 53 G HN 0.657 nan 8.290 nan 0.000 0.552 54 D N -1.008 119.495 120.400 0.172 0.000 2.305 54 D HA 0.212 4.853 4.640 0.000 0.000 0.206 54 D C 1.749 178.111 176.300 0.102 0.000 0.974 54 D CA 1.350 55.413 54.000 0.106 0.000 0.871 54 D CB -0.323 40.520 40.800 0.072 0.000 0.947 54 D HN 0.475 nan 8.370 nan 0.000 0.516 55 G N -0.411 108.480 108.800 0.153 0.000 2.624 55 G HA2 -0.174 3.786 3.960 0.000 0.000 0.190 55 G HA3 -0.174 3.786 3.960 0.000 0.000 0.190 55 G C 0.264 175.261 174.900 0.162 0.000 1.008 55 G CA 0.126 45.305 45.100 0.132 0.000 0.731 55 G HN 0.489 nan 8.290 nan 0.000 0.478 56 S N 0.940 116.750 115.700 0.183 0.000 2.566 56 S HA 0.504 4.974 4.470 0.000 0.000 0.280 56 S C 0.298 175.098 174.600 0.333 0.000 1.343 56 S CA 0.853 59.156 58.200 0.172 0.000 1.036 56 S CB 1.400 64.597 63.200 -0.005 0.000 0.866 56 S HN 1.680 nan 8.310 nan 0.000 0.526 57 T N -1.265 113.398 114.554 0.181 0.000 2.952 57 T HA 0.509 4.859 4.350 0.000 0.000 0.305 57 T C -1.501 173.067 174.700 -0.220 0.000 1.064 57 T CA -0.970 61.134 62.100 0.005 0.000 1.008 57 T CB 1.551 70.303 68.868 -0.193 0.000 1.078 57 T HN 0.530 nan 8.240 nan 0.000 0.459 58 D N 1.005 121.311 120.400 -0.157 0.000 2.384 58 D HA 0.533 5.173 4.640 0.000 0.000 0.250 58 D C -1.114 174.899 176.300 -0.478 0.000 1.029 58 D CA -0.228 53.726 54.000 -0.076 0.000 0.990 58 D CB 1.743 42.785 40.800 0.404 0.000 1.175 58 D HN 0.527 nan 8.370 nan 0.000 0.532 59 Y N -0.018 120.360 120.300 0.130 0.000 2.534 59 Y HA 0.130 4.680 4.550 0.000 0.000 0.345 59 Y C 0.332 176.265 175.900 0.055 0.000 1.031 59 Y CA -1.149 56.913 58.100 -0.064 0.000 1.022 59 Y CB 1.027 39.471 38.460 -0.027 0.000 1.292 59 Y HN 0.166 nan 8.280 nan 0.000 0.459 60 N N 1.512 120.271 118.700 0.099 0.000 2.412 60 N HA -0.041 4.699 4.740 0.000 0.000 0.279 60 N C 0.811 176.442 175.510 0.202 0.000 1.287 60 N CA 0.939 54.139 53.050 0.250 0.000 0.948 60 N CB 0.772 39.359 38.487 0.166 0.000 1.255 60 N HN 0.780 nan 8.380 nan 0.000 0.485 61 S N 3.566 119.401 115.700 0.225 0.000 2.451 61 S HA -0.332 4.138 4.470 0.000 0.000 0.272 61 S C 1.685 176.353 174.600 0.114 0.000 1.136 61 S CA 2.280 60.578 58.200 0.164 0.000 1.209 61 S CB -0.438 62.850 63.200 0.146 0.000 1.130 61 S HN 0.837 nan 8.310 nan 0.000 0.440 62 A N -0.121 122.761 122.820 0.103 0.000 2.121 62 A HA 0.158 4.478 4.320 0.000 0.000 0.218 62 A C 1.343 178.961 177.584 0.056 0.000 1.154 62 A CA 0.891 52.972 52.037 0.074 0.000 0.679 62 A CB -0.278 18.765 19.000 0.073 0.000 0.795 62 A HN 0.514 nan 8.150 nan 0.000 0.458 63 L N -1.306 119.950 121.223 0.055 0.000 3.209 63 L HA 0.252 4.592 4.340 0.000 0.000 0.279 63 L C 1.368 178.226 176.870 -0.019 0.000 1.301 63 L CA -0.226 54.624 54.840 0.017 0.000 1.004 63 L CB 0.246 42.312 42.059 0.012 0.000 1.402 63 L HN 0.222 nan 8.230 nan 0.000 0.577 64 K N 1.046 121.450 120.400 0.006 0.000 1.967 64 K HA -0.138 4.182 4.320 0.000 0.000 0.212 64 K C 2.274 178.804 176.600 -0.117 0.000 1.044 64 K CA 1.793 58.063 56.287 -0.028 0.000 0.942 64 K CB 0.039 32.568 32.500 0.050 0.000 0.726 64 K HN 0.419 nan 8.250 nan 0.000 0.440 65 S N 1.389 117.065 115.700 -0.039 0.000 2.413 65 S HA -0.223 4.247 4.470 0.000 0.000 0.237 65 S C 1.670 176.291 174.600 0.035 0.000 1.044 65 S CA 1.473 59.665 58.200 -0.013 0.000 1.024 65 S CB -0.618 62.588 63.200 0.010 0.000 0.829 65 S HN 0.365 nan 8.310 nan 0.000 0.475 66 R N 0.929 121.430 120.500 0.003 0.000 2.290 66 R HA 0.387 4.727 4.340 0.000 0.000 0.197 66 R C 0.613 176.778 176.300 -0.224 0.000 0.913 66 R CA 0.037 56.162 56.100 0.041 0.000 1.040 66 R CB -0.448 29.849 30.300 -0.005 0.000 0.992 66 R HN 0.428 nan 8.270 nan 0.000 0.500 67 L N 1.607 122.647 121.223 -0.304 0.000 2.416 67 L HA 0.415 4.755 4.340 0.000 0.000 0.263 67 L C -0.581 175.984 176.870 -0.508 0.000 1.065 67 L CA -1.176 53.391 54.840 -0.455 0.000 0.798 67 L CB 0.577 42.394 42.059 -0.402 0.000 1.267 67 L HN 0.065 nan 8.230 nan 0.000 0.467 68 N N -0.642 117.814 118.700 -0.407 0.000 3.321 68 N HA 0.386 5.126 4.740 0.000 0.000 0.217 68 N C -1.550 173.933 175.510 -0.046 0.000 1.405 68 N CA -0.297 52.647 53.050 -0.177 0.000 0.799 68 N CB 0.070 38.514 38.487 -0.071 0.000 1.619 68 N HN 0.383 nan 8.380 nan 0.000 0.648 69 I N 1.286 121.962 120.570 0.177 0.000 2.532 69 I HA 0.756 4.926 4.170 0.000 0.000 0.292 69 I C 0.556 176.777 176.117 0.175 0.000 1.014 69 I CA 0.192 61.565 61.300 0.121 0.000 1.340 69 I CB 1.487 39.619 38.000 0.220 0.000 1.422 69 I HN 0.846 nan 8.210 nan 0.000 0.528 70 S N 4.570 120.367 115.700 0.162 0.000 2.627 70 S HA 0.747 5.217 4.470 0.000 0.000 0.268 70 S C -1.570 173.052 174.600 0.037 0.000 1.130 70 S CA -1.045 57.251 58.200 0.159 0.000 0.819 70 S CB 1.872 65.201 63.200 0.216 0.000 1.100 70 S HN 0.729 nan 8.310 nan 0.000 0.465 71 K N 0.769 121.160 120.400 -0.014 0.000 2.546 71 K HA 0.443 4.763 4.320 0.000 0.000 0.264 71 K C -2.298 174.243 176.600 -0.099 0.000 0.937 71 K CA -0.482 55.641 56.287 -0.273 0.000 0.833 71 K CB 1.984 34.360 32.500 -0.206 0.000 1.378 71 K HN 0.595 nan 8.250 nan 0.000 0.432 72 D N 2.769 123.059 120.400 -0.183 0.000 2.467 72 D HA 0.197 4.837 4.640 0.000 0.000 0.220 72 D C 0.290 176.579 176.300 -0.017 0.000 1.103 72 D CA -0.211 53.828 54.000 0.064 0.000 0.886 72 D CB 1.380 42.381 40.800 0.335 0.000 1.025 72 D HN 0.433 nan 8.370 nan 0.000 0.514 73 K N 0.485 120.877 120.400 -0.013 0.000 2.089 73 K HA -0.210 4.110 4.320 0.000 0.000 0.210 73 K C 2.011 178.593 176.600 -0.029 0.000 1.048 73 K CA 1.657 57.926 56.287 -0.031 0.000 0.926 73 K CB -0.325 32.168 32.500 -0.013 0.000 0.714 73 K HN 0.359 nan 8.250 nan 0.000 0.448 74 S N 0.383 116.084 115.700 0.001 0.000 2.371 74 S HA -0.076 4.394 4.470 0.000 0.000 0.224 74 S C 1.973 176.576 174.600 0.005 0.000 1.029 74 S CA 0.927 59.129 58.200 0.003 0.000 0.978 74 S CB -0.171 63.042 63.200 0.021 0.000 0.833 74 S HN 0.098 nan 8.310 nan 0.000 0.466 75 K N 1.334 121.753 120.400 0.033 0.000 2.366 75 K HA 0.171 4.491 4.320 0.000 0.000 0.198 75 K C 0.984 177.587 176.600 0.005 0.000 1.044 75 K CA 0.688 57.005 56.287 0.050 0.000 0.973 75 K CB -0.169 32.416 32.500 0.140 0.000 0.767 75 K HN 0.448 nan 8.250 nan 0.000 0.475 76 S N -0.114 115.558 115.700 -0.047 0.000 3.561 76 S HA -0.226 4.244 4.470 0.000 0.000 0.318 76 S C -0.475 174.046 174.600 -0.130 0.000 1.181 76 S CA 0.872 59.003 58.200 -0.115 0.000 0.916 76 S CB -1.243 61.884 63.200 -0.122 0.000 0.966 76 S HN 0.474 nan 8.310 nan 0.000 0.550 77 Q N -0.137 119.574 119.800 -0.148 0.000 2.348 77 Q HA 0.807 5.147 4.340 0.000 0.000 0.271 77 Q C -0.793 174.823 176.000 -0.640 0.000 1.067 77 Q CA -0.554 55.109 55.803 -0.232 0.000 0.839 77 Q CB 2.192 30.953 28.738 0.039 0.000 1.354 77 Q HN 0.287 nan 8.270 nan 0.000 0.447 78 V N 2.671 122.276 119.914 -0.514 0.000 2.604 78 V HA 0.584 4.704 4.120 0.000 0.000 0.305 78 V C -1.224 174.737 176.094 -0.221 0.000 1.043 78 V CA -0.679 61.367 62.300 -0.423 0.000 0.888 78 V CB 1.077 32.899 31.823 -0.001 0.000 0.995 78 V HN 0.596 nan 8.190 nan 0.000 0.429 79 F N 4.810 124.908 119.950 0.247 0.000 2.508 79 F HA 0.811 5.338 4.527 0.000 0.000 0.325 79 F C -0.371 175.284 175.800 -0.242 0.000 1.090 79 F CA -1.010 57.032 58.000 0.069 0.000 0.945 79 F CB 1.760 40.754 39.000 -0.010 0.000 1.156 79 F HN 0.371 nan 8.300 nan 0.000 0.463 80 L N 3.152 124.030 121.223 -0.575 0.000 2.362 80 L HA 0.814 5.154 4.340 0.000 0.000 0.271 80 L C -0.896 175.616 176.870 -0.596 0.000 1.002 80 L CA -0.623 53.636 54.840 -0.969 0.000 0.818 80 L CB 1.972 42.688 42.059 -2.238 0.000 1.298 80 L HN 0.803 nan 8.230 nan 0.000 0.420 81 R N 5.162 125.361 120.500 -0.503 0.000 2.522 81 R HA 0.724 5.064 4.340 0.000 0.000 0.283 81 R C -1.771 174.130 176.300 -0.665 0.000 1.074 81 R CA -0.516 55.273 56.100 -0.518 0.000 0.925 81 R CB 1.327 31.355 30.300 -0.455 0.000 1.205 81 R HN 0.781 nan 8.270 nan 0.000 0.436 82 M N 3.166 122.404 119.600 -0.603 0.000 2.706 82 M HA 0.546 5.026 4.480 0.000 0.000 0.304 82 M C -1.017 174.905 176.300 -0.630 0.000 1.217 82 M CA -0.954 54.028 55.300 -0.530 0.000 0.922 82 M CB 1.560 34.003 32.600 -0.261 0.000 1.637 82 M HN 0.508 nan 8.290 nan 0.000 0.492 83 Y N -1.329 118.913 120.300 -0.096 0.000 2.615 83 Y HA 0.337 4.887 4.550 0.000 0.000 0.341 83 Y C 0.448 176.313 175.900 -0.059 0.000 1.089 83 Y CA -1.326 56.727 58.100 -0.079 0.000 1.049 83 Y CB 1.731 40.146 38.460 -0.076 0.000 1.296 83 Y HN 0.839 nan 8.280 nan 0.000 0.470 84 S N 0.913 116.690 115.700 0.128 0.000 3.797 84 S HA -0.154 4.316 4.470 0.000 0.000 0.374 84 S C -0.516 174.102 174.600 0.030 0.000 0.970 84 S CA -0.079 58.156 58.200 0.058 0.000 1.177 84 S CB -1.286 61.948 63.200 0.056 0.000 0.891 84 S HN 0.495 nan 8.310 nan 0.000 0.491 85 L N 1.301 122.532 121.223 0.014 0.000 2.490 85 L HA 0.203 4.543 4.340 0.000 0.000 0.274 85 L C 0.829 177.704 176.870 0.010 0.000 1.201 85 L CA 0.812 55.652 54.840 0.001 0.000 0.869 85 L CB 0.401 42.447 42.059 -0.023 0.000 1.123 85 L HN 0.509 nan 8.230 nan 0.000 0.484 86 Q N -0.114 119.696 119.800 0.017 0.000 2.587 86 Q HA 0.238 4.578 4.340 0.000 0.000 0.293 86 Q C 0.853 176.869 176.000 0.027 0.000 1.083 86 Q CA -0.234 55.581 55.803 0.021 0.000 0.792 86 Q CB 2.222 30.973 28.738 0.022 0.000 1.484 86 Q HN 0.779 nan 8.270 nan 0.000 0.446 87 T N -1.968 112.602 114.554 0.026 0.000 2.684 87 T HA -0.203 4.147 4.350 0.000 0.000 0.267 87 T C 0.729 175.454 174.700 0.042 0.000 1.036 87 T CA 1.999 64.117 62.100 0.030 0.000 1.148 87 T CB -0.664 68.218 68.868 0.025 0.000 0.863 87 T HN 0.732 nan 8.240 nan 0.000 0.436 88 D N 1.481 121.906 120.400 0.041 0.000 2.370 88 D HA 0.087 4.727 4.640 0.000 0.000 0.256 88 D C 0.337 176.677 176.300 0.065 0.000 1.197 88 D CA 0.240 54.268 54.000 0.047 0.000 0.922 88 D CB -0.493 40.331 40.800 0.039 0.000 0.911 88 D HN 0.431 nan 8.370 nan 0.000 0.517 89 D N -0.977 119.473 120.400 0.083 0.000 2.441 89 D HA 0.011 4.651 4.640 0.000 0.000 0.210 89 D C -0.136 176.291 176.300 0.212 0.000 1.102 89 D CA 0.151 54.237 54.000 0.144 0.000 0.840 89 D CB 0.379 41.251 40.800 0.119 0.000 0.990 89 D HN 0.007 nan 8.370 nan 0.000 0.505 90 T N 1.427 116.061 114.554 0.134 0.000 2.754 90 T HA 0.551 4.901 4.350 0.000 0.000 0.282 90 T C 0.106 174.894 174.700 0.148 0.000 0.923 90 T CA -0.105 62.075 62.100 0.133 0.000 1.164 90 T CB 0.500 69.413 68.868 0.075 0.000 0.873 90 T HN 0.114 nan 8.240 nan 0.000 0.537 91 A N 4.009 126.971 122.820 0.236 0.000 2.534 91 A HA 0.783 5.103 4.320 0.000 0.000 0.300 91 A C -0.888 176.777 177.584 0.135 0.000 1.223 91 A CA -1.104 50.988 52.037 0.092 0.000 0.666 91 A CB 1.306 20.233 19.000 -0.121 0.000 1.316 91 A HN 0.588 nan 8.150 nan 0.000 0.468 92 R N -0.398 120.100 120.500 -0.003 0.000 2.532 92 R HA 0.556 4.896 4.340 0.000 0.000 0.295 92 R C -1.817 174.359 176.300 -0.206 0.000 0.968 92 R CA -0.232 55.830 56.100 -0.063 0.000 0.916 92 R CB 1.225 31.418 30.300 -0.178 0.000 1.124 92 R HN 0.625 nan 8.270 nan 0.000 0.463 93 Y N 1.820 121.940 120.300 -0.300 0.000 2.352 93 Y HA 0.371 4.921 4.550 0.000 0.000 0.339 93 Y C -0.489 175.249 175.900 -0.271 0.000 0.992 93 Y CA -0.570 57.451 58.100 -0.132 0.000 1.100 93 Y CB 1.326 39.816 38.460 0.049 0.000 1.192 93 Y HN 0.421 nan 8.280 nan 0.000 0.458 94 Y N 0.814 121.225 120.300 0.185 0.000 2.545 94 Y HA 0.626 5.176 4.550 0.000 0.000 0.348 94 Y C -0.395 175.373 175.900 -0.220 0.000 1.002 94 Y CA -1.521 56.590 58.100 0.019 0.000 1.039 94 Y CB 1.561 40.030 38.460 0.016 0.000 1.271 94 Y HN 0.642 nan 8.280 nan 0.000 0.467 95 c N 0.481 118.901 118.600 -0.300 0.000 2.379 95 c HA 0.984 5.554 4.570 0.000 0.000 0.323 95 c C -0.087 173.691 174.090 -0.519 0.000 1.262 95 c CA -0.871 55.009 56.329 -0.747 0.000 1.581 95 c CB 0.025 41.835 42.510 -1.167 0.000 2.221 95 c HN 0.979 nan 8.230 nan 0.000 0.497 96 A N 3.902 126.389 122.820 -0.555 0.000 2.331 96 A HA 0.785 5.105 4.320 0.000 0.000 0.320 96 A C -0.051 177.352 177.584 -0.301 0.000 1.138 96 A CA -0.500 51.217 52.037 -0.535 0.000 0.790 96 A CB 0.829 19.314 19.000 -0.858 0.000 1.206 96 A HN 0.935 nan 8.150 nan 0.000 0.470 97 R N 1.598 121.995 120.500 -0.172 0.000 2.490 97 R HA 0.149 4.489 4.340 0.000 0.000 0.280 97 R C -0.580 175.666 176.300 -0.090 0.000 1.077 97 R CA -0.219 55.816 56.100 -0.109 0.000 1.065 97 R CB 0.666 30.876 30.300 -0.151 0.000 1.003 97 R HN 0.897 nan 8.270 nan 0.000 0.470 98 D N 0.947 121.328 120.400 -0.032 0.000 2.346 98 D HA -0.039 4.601 4.640 0.000 0.000 0.249 98 D C 0.298 176.673 176.300 0.125 0.000 1.308 98 D CA 0.498 54.537 54.000 0.064 0.000 0.987 98 D CB 0.140 41.110 40.800 0.283 0.000 1.114 98 D HN 0.567 nan 8.370 nan 0.000 0.529 99 Y N -2.418 117.842 120.300 -0.066 0.000 4.721 99 Y HA -0.339 4.211 4.550 0.000 0.000 0.213 99 Y C 1.550 177.367 175.900 -0.138 0.000 1.024 99 Y CA 0.564 58.630 58.100 -0.057 0.000 1.866 99 Y CB -1.312 37.184 38.460 0.060 0.000 1.616 99 Y HN 0.387 nan 8.280 nan 0.000 0.583 100 G N -0.515 108.202 108.800 -0.138 0.000 2.600 100 G HA2 0.247 4.207 3.960 0.000 0.000 0.225 100 G HA3 0.247 4.207 3.960 0.000 0.000 0.225 100 G C -0.997 173.650 174.900 -0.422 0.000 1.623 100 G CA 0.486 45.292 45.100 -0.490 0.000 0.903 100 G HN 0.261 nan 8.290 nan 0.000 0.574 101 P HA 0.424 nan 4.420 nan 0.000 0.286 101 P C -1.741 175.311 177.300 -0.414 0.000 1.293 101 P CA -0.294 62.686 63.100 -0.200 0.000 0.770 101 P CB 0.620 32.385 31.700 0.108 0.000 1.206 102 Y N -2.347 117.991 120.300 0.064 0.000 2.274 102 Y HA 0.225 4.775 4.550 0.000 0.000 0.323 102 Y C -0.772 175.168 175.900 0.067 0.000 1.171 102 Y CA -0.696 57.438 58.100 0.057 0.000 1.163 102 Y CB 0.926 39.326 38.460 -0.101 0.000 1.183 102 Y HN 0.318 nan 8.280 nan 0.000 0.424 103 W N 1.744 123.072 121.300 0.047 0.000 2.332 103 W HA 0.696 5.356 4.660 0.000 0.000 0.351 103 W C 0.525 177.074 176.519 0.050 0.000 1.195 103 W CA -0.541 56.805 57.345 0.002 0.000 1.334 103 W CB 1.160 30.571 29.460 -0.082 0.000 1.206 103 W HN 0.558 nan 8.180 nan 0.000 0.637 104 G N 0.434 109.404 108.800 0.282 0.000 2.417 104 G HA2 0.167 4.127 3.960 0.000 0.000 0.334 104 G HA3 0.167 4.127 3.960 0.000 0.000 0.334 104 G C 0.253 175.403 174.900 0.417 0.000 1.150 104 G CA -0.420 44.829 45.100 0.248 0.000 0.923 104 G HN 0.475 nan 8.290 nan 0.000 0.485 105 Q N 0.106 120.075 119.800 0.283 0.000 2.133 105 Q HA -0.074 4.266 4.340 0.000 0.000 0.208 105 Q C 1.543 177.771 176.000 0.380 0.000 0.991 105 Q CA 2.143 58.113 55.803 0.279 0.000 0.867 105 Q CB -0.284 28.547 28.738 0.156 0.000 0.911 105 Q HN 1.207 nan 8.270 nan 0.000 0.417 106 G N -0.922 108.003 108.800 0.207 0.000 2.500 106 G HA2 -0.173 3.787 3.960 0.000 0.000 0.209 106 G HA3 -0.173 3.787 3.960 0.000 0.000 0.209 106 G C -0.685 174.141 174.900 -0.125 0.000 1.283 106 G CA -0.089 44.822 45.100 -0.314 0.000 0.960 106 G HN 0.388 nan 8.290 nan 0.000 0.528 107 T N -0.866 113.582 114.554 -0.176 0.000 4.349 107 T HA 0.390 4.740 4.350 0.000 0.000 0.404 107 T C -0.625 174.064 174.700 -0.017 0.000 0.993 107 T CA 0.060 62.135 62.100 -0.041 0.000 1.025 107 T CB 0.328 69.197 68.868 0.002 0.000 1.219 107 T HN 1.786 nan 8.240 nan 0.000 0.451 108 L N 5.579 126.804 121.223 0.004 0.000 2.499 108 L HA 0.508 4.848 4.340 0.000 0.000 0.273 108 L C -0.516 176.380 176.870 0.045 0.000 1.195 108 L CA 0.459 55.322 54.840 0.039 0.000 0.882 108 L CB 0.909 42.990 42.059 0.037 0.000 1.133 108 L HN 0.605 nan 8.230 nan 0.000 0.483 109 V N 5.388 125.352 119.914 0.083 0.000 2.376 109 V HA 0.353 4.473 4.120 0.000 0.000 0.287 109 V C 0.239 176.362 176.094 0.048 0.000 1.015 109 V CA -0.519 61.799 62.300 0.029 0.000 0.834 109 V CB 2.111 33.903 31.823 -0.052 0.000 1.001 109 V HN 0.977 nan 8.190 nan 0.000 0.428 110 T N 3.864 118.429 114.554 0.019 0.000 2.912 110 T HA 0.669 5.019 4.350 0.000 0.000 0.280 110 T C -0.427 174.279 174.700 0.011 0.000 0.989 110 T CA -0.618 61.497 62.100 0.025 0.000 0.995 110 T CB 2.155 71.035 68.868 0.020 0.000 1.077 110 T HN 0.278 nan 8.240 nan 0.000 0.531 111 V N 1.373 121.297 119.914 0.016 0.000 2.447 111 V HA 0.612 4.732 4.120 0.000 0.000 0.292 111 V C -0.270 175.829 176.094 0.008 0.000 1.021 111 V CA -0.320 61.985 62.300 0.008 0.000 0.850 111 V CB 1.475 33.308 31.823 0.017 0.000 1.005 111 V HN 0.980 nan 8.190 nan 0.000 0.426 112 S N 0.000 115.701 115.700 0.001 0.000 2.498 112 S HA 0.000 4.470 4.470 0.000 0.000 0.327 112 S CA 0.000 58.202 58.200 0.003 0.000 1.107 112 S CB 0.000 63.204 63.200 0.006 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517