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 1ic5_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIK 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 0.000 176.277 176.300 -0.038 0.000 2.045 1 D CA 0.000 53.974 54.000 -0.044 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 2 I N 2.580 123.123 120.570 -0.045 0.000 2.452 2 I HA 0.177 4.348 4.170 0.001 0.000 0.287 2 I C 0.497 176.593 176.117 -0.035 0.000 1.079 2 I CA -0.498 60.782 61.300 -0.033 0.000 1.387 2 I CB 1.238 39.219 38.000 -0.031 0.000 1.404 2 I HN 0.052 nan 8.210 nan 0.000 0.522 3 V N 7.936 127.841 119.914 -0.016 0.000 2.394 3 V HA 0.383 4.504 4.120 0.001 0.000 0.282 3 V C 0.118 176.213 176.094 0.002 0.000 1.031 3 V CA -0.554 61.743 62.300 -0.006 0.000 0.881 3 V CB 1.559 33.384 31.823 0.004 0.000 0.982 3 V HN 0.474 nan 8.190 nan 0.000 0.451 4 L N 4.447 125.671 121.223 0.002 0.000 2.313 4 L HA 0.589 4.930 4.340 0.001 0.000 0.283 4 L C 0.010 176.901 176.870 0.036 0.000 1.013 4 L CA -0.197 54.645 54.840 0.004 0.000 0.816 4 L CB 1.922 43.957 42.059 -0.039 0.000 1.236 4 L HN 0.578 nan 8.230 nan 0.000 0.419 5 T N 2.386 116.969 114.554 0.048 0.000 2.770 5 T HA 0.366 4.717 4.350 0.001 0.000 0.283 5 T C -0.398 174.351 174.700 0.083 0.000 0.988 5 T CA -0.572 61.566 62.100 0.063 0.000 0.957 5 T CB 1.520 70.422 68.868 0.057 0.000 0.930 5 T HN 0.468 nan 8.240 nan 0.000 0.443 6 Q N 1.917 121.774 119.800 0.095 0.000 2.290 6 Q HA 0.602 4.943 4.340 0.001 0.000 0.259 6 Q C -0.185 175.878 176.000 0.104 0.000 0.941 6 Q CA -0.544 55.332 55.803 0.123 0.000 0.912 6 Q CB 1.635 30.459 28.738 0.143 0.000 1.244 6 Q HN 0.725 nan 8.270 nan 0.000 0.441 7 S N 2.896 118.665 115.700 0.114 0.000 2.715 7 S HA 0.712 5.183 4.470 0.001 0.000 0.307 7 S C -2.557 172.093 174.600 0.084 0.000 1.119 7 S CA -1.638 56.614 58.200 0.085 0.000 0.937 7 S CB 1.125 64.367 63.200 0.070 0.000 1.150 7 S HN 0.387 nan 8.310 nan 0.000 0.521 8 P HA 0.078 nan 4.420 nan 0.000 0.268 8 P C 0.594 177.927 177.300 0.054 0.000 1.189 8 P CA 0.397 63.526 63.100 0.049 0.000 0.771 8 P CB 0.114 31.836 31.700 0.036 0.000 0.822 9 A N 2.054 124.902 122.820 0.046 0.000 1.969 9 A HA 0.001 4.322 4.320 0.001 0.000 0.218 9 A C 0.977 178.583 177.584 0.037 0.000 1.169 9 A CA 1.475 53.536 52.037 0.041 0.000 0.635 9 A CB -0.624 18.397 19.000 0.035 0.000 0.810 9 A HN 0.632 nan 8.150 nan 0.000 0.445 10 T N -0.559 114.018 114.554 0.038 0.000 2.912 10 T HA 0.591 4.942 4.350 0.001 0.000 0.299 10 T C -1.214 173.512 174.700 0.044 0.000 1.052 10 T CA -0.329 61.796 62.100 0.041 0.000 0.996 10 T CB 1.542 70.429 68.868 0.031 0.000 1.070 10 T HN 0.149 nan 8.240 nan 0.000 0.465 11 L N 3.130 124.388 121.223 0.058 0.000 2.441 11 L HA 0.537 4.878 4.340 0.001 0.000 0.270 11 L C -0.394 176.523 176.870 0.078 0.000 0.973 11 L CA -0.643 54.230 54.840 0.055 0.000 0.842 11 L CB 1.881 43.966 42.059 0.043 0.000 1.239 11 L HN 0.800 nan 8.230 nan 0.000 0.406 12 S N 3.059 118.794 115.700 0.058 0.000 2.509 12 S HA 0.824 5.295 4.470 0.001 0.000 0.297 12 S C -0.590 174.059 174.600 0.081 0.000 1.118 12 S CA -0.725 57.513 58.200 0.063 0.000 1.074 12 S CB 2.739 65.951 63.200 0.020 0.000 1.038 12 S HN 0.349 nan 8.310 nan 0.000 0.498 13 V N 1.021 121.019 119.914 0.140 0.000 3.216 13 V HA 0.593 4.714 4.120 0.001 0.000 0.302 13 V C -0.698 175.503 176.094 0.178 0.000 1.286 13 V CA -0.499 61.886 62.300 0.141 0.000 1.048 13 V CB 2.657 34.570 31.823 0.149 0.000 1.081 13 V HN 1.082 nan 8.190 nan 0.000 0.442 14 T N 4.964 119.590 114.554 0.119 0.000 2.907 14 T HA 0.487 4.838 4.350 0.001 0.000 0.284 14 T C -2.720 172.075 174.700 0.158 0.000 1.004 14 T CA -0.948 61.227 62.100 0.125 0.000 1.063 14 T CB 1.620 70.523 68.868 0.059 0.000 0.992 14 T HN 0.505 nan 8.240 nan 0.000 0.483 15 P HA 0.139 nan 4.420 nan 0.000 0.264 15 P C 0.978 178.305 177.300 0.045 0.000 1.179 15 P CA 1.073 64.255 63.100 0.138 0.000 0.763 15 P CB 0.224 32.024 31.700 0.166 0.000 0.806 16 G N 1.288 110.082 108.800 -0.010 0.000 2.199 16 G HA2 -0.244 3.717 3.960 0.001 0.000 0.254 16 G HA3 -0.244 3.717 3.960 0.001 0.000 0.254 16 G C 0.338 175.214 174.900 -0.039 0.000 0.982 16 G CA -0.284 44.798 45.100 -0.029 0.000 0.632 16 G HN 0.601 nan 8.290 nan 0.000 0.529 17 N N 0.033 118.714 118.700 -0.032 0.000 2.434 17 N HA 0.532 5.273 4.740 0.001 0.000 0.266 17 N C -0.370 175.092 175.510 -0.080 0.000 1.223 17 N CA -0.031 52.994 53.050 -0.042 0.000 0.972 17 N CB 0.803 39.281 38.487 -0.015 0.000 1.207 17 N HN 0.164 nan 8.380 nan 0.000 0.525 18 S N 0.428 116.078 115.700 -0.083 0.000 2.475 18 S HA 0.506 4.976 4.470 0.001 0.000 0.298 18 S C -0.302 174.235 174.600 -0.105 0.000 1.119 18 S CA -0.789 57.344 58.200 -0.112 0.000 1.085 18 S CB 1.319 64.457 63.200 -0.103 0.000 1.028 18 S HN 0.389 nan 8.310 nan 0.000 0.489 19 V N 0.100 119.928 119.914 -0.143 0.000 3.078 19 V HA 0.929 5.050 4.120 0.001 0.000 0.311 19 V C -0.427 175.573 176.094 -0.157 0.000 1.138 19 V CA -0.715 61.506 62.300 -0.130 0.000 1.007 19 V CB 1.939 33.684 31.823 -0.129 0.000 1.045 19 V HN 0.671 nan 8.190 nan 0.000 0.432 20 S N 2.054 117.679 115.700 -0.126 0.000 2.557 20 S HA 0.833 5.304 4.470 0.001 0.000 0.291 20 S C -0.974 173.563 174.600 -0.106 0.000 1.116 20 S CA -0.699 57.425 58.200 -0.126 0.000 0.992 20 S CB 0.872 64.025 63.200 -0.078 0.000 1.028 20 S HN 0.821 nan 8.310 nan 0.000 0.484 21 L N 2.711 123.852 121.223 -0.137 0.000 2.346 21 L HA 0.720 5.061 4.340 0.001 0.000 0.274 21 L C 0.051 176.975 176.870 0.090 0.000 1.007 21 L CA -0.934 53.877 54.840 -0.048 0.000 0.818 21 L CB 1.830 43.844 42.059 -0.076 0.000 1.284 21 L HN 0.589 nan 8.230 nan 0.000 0.424 22 S N 0.890 116.707 115.700 0.195 0.000 2.593 22 S HA 0.643 5.114 4.470 0.001 0.000 0.297 22 S C -0.960 173.866 174.600 0.376 0.000 1.112 22 S CA -0.438 57.926 58.200 0.272 0.000 1.043 22 S CB 1.693 64.983 63.200 0.150 0.000 1.054 22 S HN 0.789 nan 8.310 nan 0.000 0.516 23 c N 5.690 124.515 118.600 0.374 0.000 2.620 23 c HA 0.647 5.218 4.570 0.001 0.000 0.356 23 c C -0.763 173.469 174.090 0.237 0.000 1.082 23 c CA -0.585 55.880 56.329 0.226 0.000 1.293 23 c CB 0.245 42.730 42.510 -0.041 0.000 1.836 23 c HN 1.040 nan 8.230 nan 0.000 0.453 24 R N 4.451 125.045 120.500 0.157 0.000 2.494 24 R HA 0.762 5.103 4.340 0.001 0.000 0.305 24 R C -0.429 175.941 176.300 0.116 0.000 0.959 24 R CA -0.110 56.080 56.100 0.150 0.000 0.864 24 R CB 1.734 32.093 30.300 0.097 0.000 1.159 24 R HN 0.886 nan 8.270 nan 0.000 0.446 25 A N 2.102 125.008 122.820 0.143 0.000 2.301 25 A HA 0.253 4.574 4.320 0.001 0.000 0.312 25 A C 0.919 178.542 177.584 0.064 0.000 1.182 25 A CA -0.431 51.662 52.037 0.094 0.000 0.826 25 A CB 1.125 20.198 19.000 0.122 0.000 1.134 25 A HN 0.926 nan 8.150 nan 0.000 0.501 26 S N 0.915 116.638 115.700 0.038 0.000 2.515 26 S HA 0.024 4.495 4.470 0.001 0.000 0.231 26 S C 0.598 175.215 174.600 0.030 0.000 0.987 26 S CA 0.883 59.100 58.200 0.029 0.000 0.936 26 S CB -0.445 62.766 63.200 0.018 0.000 0.766 26 S HN 0.970 nan 8.310 nan 0.000 0.528 27 Q N -0.082 119.740 119.800 0.037 0.000 2.565 27 Q HA 0.561 4.902 4.340 0.001 0.000 0.294 27 Q C -1.170 174.863 176.000 0.056 0.000 1.005 27 Q CA -0.904 54.921 55.803 0.037 0.000 0.771 27 Q CB 1.113 29.867 28.738 0.027 0.000 1.486 27 Q HN 0.008 nan 8.270 nan 0.000 0.422 28 S N 0.768 116.500 115.700 0.053 0.000 2.488 28 S HA 0.269 4.739 4.470 0.001 0.000 0.278 28 S C 0.573 175.221 174.600 0.079 0.000 1.259 28 S CA -0.478 57.766 58.200 0.072 0.000 1.061 28 S CB -0.352 62.879 63.200 0.052 0.000 0.910 28 S HN 0.556 nan 8.310 nan 0.000 0.491 29 I N 2.868 123.508 120.570 0.116 0.000 3.936 29 I HA 0.510 4.681 4.170 0.001 0.000 0.330 29 I C 1.112 177.301 176.117 0.119 0.000 1.509 29 I CA -0.246 61.105 61.300 0.086 0.000 1.126 29 I CB -0.426 37.588 38.000 0.023 0.000 1.115 29 I HN 0.819 nan 8.210 nan 0.000 0.424 30 G N 3.986 112.877 108.800 0.152 0.000 2.620 30 G HA2 -0.449 3.512 3.960 0.001 0.000 0.315 30 G HA3 -0.449 3.512 3.960 0.001 0.000 0.315 30 G C 0.597 175.634 174.900 0.228 0.000 1.179 30 G CA 0.932 46.118 45.100 0.144 0.000 0.971 30 G HN 0.750 nan 8.290 nan 0.000 0.544 31 N N 1.384 120.191 118.700 0.178 0.000 2.235 31 N HA 0.098 4.838 4.740 0.001 0.000 0.231 31 N C 0.059 175.626 175.510 0.095 0.000 1.177 31 N CA 0.131 53.316 53.050 0.225 0.000 0.874 31 N CB -0.212 38.380 38.487 0.174 0.000 1.097 31 N HN 0.483 nan 8.380 nan 0.000 0.518 32 N N 1.485 120.189 118.700 0.007 0.000 3.178 32 N HA 0.075 4.816 4.740 0.001 0.000 0.300 32 N C -1.014 174.171 175.510 -0.542 0.000 1.242 32 N CA 0.064 53.046 53.050 -0.114 0.000 1.192 32 N CB 0.517 39.020 38.487 0.026 0.000 1.463 32 N HN 0.295 nan 8.380 nan 0.000 0.539 33 L N 2.258 122.940 121.223 -0.901 0.000 2.476 33 L HA 0.348 4.689 4.340 0.001 0.000 0.269 33 L C -1.195 174.981 176.870 -1.157 0.000 0.965 33 L CA -0.378 53.820 54.840 -1.070 0.000 0.845 33 L CB 1.645 42.873 42.059 -1.384 0.000 1.259 33 L HN 0.339 nan 8.230 nan 0.000 0.403 34 H N 2.848 121.597 119.070 -0.536 0.000 2.569 34 H HA 0.376 4.933 4.556 0.001 0.000 0.357 34 H C -1.503 173.572 175.328 -0.421 0.000 1.153 34 H CA -0.447 55.343 56.048 -0.431 0.000 1.193 34 H CB 1.642 31.125 29.762 -0.464 0.000 1.602 34 H HN 0.549 nan 8.280 nan 0.000 0.523 35 W N 1.503 122.705 121.300 -0.164 0.000 2.632 35 W HA 0.423 5.083 4.660 0.001 0.000 0.328 35 W C -0.920 175.472 176.519 -0.212 0.000 1.044 35 W CA -0.499 56.816 57.345 -0.050 0.000 1.225 35 W CB 1.120 30.585 29.460 0.009 0.000 1.396 35 W HN 0.433 nan 8.180 nan 0.000 0.499 36 Y N 0.905 121.459 120.300 0.424 0.000 2.570 36 Y HA 0.401 4.952 4.550 0.001 0.000 0.345 36 Y C -0.022 176.002 175.900 0.206 0.000 1.014 36 Y CA -1.357 56.897 58.100 0.256 0.000 1.063 36 Y CB 2.189 40.797 38.460 0.248 0.000 1.272 36 Y HN 0.320 nan 8.280 nan 0.000 0.477 37 Q N 1.702 121.611 119.800 0.181 0.000 2.301 37 Q HA 0.482 4.823 4.340 0.001 0.000 0.267 37 Q C -1.606 174.376 176.000 -0.029 0.000 1.035 37 Q CA -0.927 54.767 55.803 -0.181 0.000 0.856 37 Q CB 2.060 30.629 28.738 -0.282 0.000 1.337 37 Q HN 0.781 nan 8.270 nan 0.000 0.450 38 Q N 2.849 122.583 119.800 -0.111 0.000 2.350 38 Q HA 0.305 4.646 4.340 0.001 0.000 0.255 38 Q C -1.431 174.538 176.000 -0.050 0.000 0.951 38 Q CA -0.472 55.328 55.803 -0.005 0.000 0.751 38 Q CB 1.337 30.154 28.738 0.131 0.000 1.296 38 Q HN 0.509 nan 8.270 nan 0.000 0.453 39 K N 1.098 121.481 120.400 -0.029 0.000 2.107 39 K HA 0.329 4.650 4.320 0.001 0.000 0.251 39 K C -0.075 176.536 176.600 0.018 0.000 1.012 39 K CA -0.554 55.736 56.287 0.007 0.000 0.920 39 K CB 0.868 33.389 32.500 0.035 0.000 1.033 39 K HN 0.470 nan 8.250 nan 0.000 0.478 40 S N 1.740 117.468 115.700 0.047 0.000 2.673 40 S HA -0.057 4.413 4.470 0.001 0.000 0.308 40 S C -0.234 174.452 174.600 0.143 0.000 1.246 40 S CA 0.441 58.679 58.200 0.064 0.000 1.077 40 S CB -0.516 62.810 63.200 0.210 0.000 0.814 40 S HN 0.720 nan 8.310 nan 0.000 0.503 41 H N 0.106 119.183 119.070 0.012 0.000 2.820 41 H HA -0.157 4.400 4.556 0.002 0.000 0.295 41 H C -0.085 175.244 175.328 0.002 0.000 1.187 41 H CA 1.319 57.370 56.048 0.005 0.000 1.144 41 H CB -1.530 28.236 29.762 0.006 0.000 1.354 41 H HN 0.672 nan 8.280 nan 0.000 0.395 42 E N -0.642 119.584 120.200 0.043 0.000 2.367 42 E HA 0.544 4.895 4.350 0.001 0.000 0.273 42 E C -0.253 176.344 176.600 -0.005 0.000 0.903 42 E CA -0.928 55.489 56.400 0.028 0.000 0.764 42 E CB 2.014 31.735 29.700 0.034 0.000 1.252 42 E HN 0.132 nan 8.360 nan 0.000 0.446 43 S N 2.038 117.735 115.700 -0.005 0.000 2.584 43 S HA 0.202 4.672 4.470 0.001 0.000 0.270 43 S C -2.200 172.392 174.600 -0.015 0.000 1.346 43 S CA -0.950 57.235 58.200 -0.025 0.000 1.018 43 S CB -0.019 63.176 63.200 -0.010 0.000 0.899 43 S HN 0.306 nan 8.310 nan 0.000 0.542 44 P HA 0.217 nan 4.420 nan 0.000 0.268 44 P C -0.535 176.829 177.300 0.106 0.000 1.208 44 P CA -0.122 62.983 63.100 0.009 0.000 0.777 44 P CB 0.426 32.035 31.700 -0.152 0.000 0.875 45 R N 2.131 122.745 120.500 0.191 0.000 2.532 45 R HA 0.474 4.815 4.340 0.001 0.000 0.297 45 R C -1.323 175.086 176.300 0.182 0.000 0.984 45 R CA -1.033 55.157 56.100 0.149 0.000 0.884 45 R CB 0.776 31.100 30.300 0.040 0.000 1.182 45 R HN 0.331 nan 8.270 nan 0.000 0.442 46 L N 5.843 127.119 121.223 0.088 0.000 2.313 46 L HA 0.241 4.582 4.340 0.001 0.000 0.282 46 L C -0.288 176.488 176.870 -0.158 0.000 1.092 46 L CA 0.403 55.133 54.840 -0.185 0.000 0.831 46 L CB 0.937 42.868 42.059 -0.213 0.000 1.159 46 L HN 0.868 nan 8.230 nan 0.000 0.442 47 L N 5.120 126.235 121.223 -0.181 0.000 2.362 47 L HA 0.310 4.651 4.340 0.001 0.000 0.204 47 L C -0.128 176.692 176.870 -0.084 0.000 1.060 47 L CA 0.111 54.847 54.840 -0.173 0.000 0.827 47 L CB 0.246 42.145 42.059 -0.266 0.000 1.027 47 L HN 0.462 nan 8.230 nan 0.000 0.474 48 I N 0.307 120.866 120.570 -0.018 0.000 2.619 48 I HA 0.287 4.458 4.170 0.001 0.000 0.292 48 I C -0.543 175.610 176.117 0.060 0.000 1.100 48 I CA -0.485 60.855 61.300 0.066 0.000 1.043 48 I CB 1.968 40.075 38.000 0.179 0.000 1.239 48 I HN 0.002 nan 8.210 nan 0.000 0.420 49 K N 5.222 125.667 120.400 0.074 0.000 2.259 49 K HA 0.390 4.711 4.320 0.001 0.000 0.252 49 K C -1.139 175.522 176.600 0.102 0.000 0.936 49 K CA -0.278 56.066 56.287 0.096 0.000 0.810 49 K CB 1.201 33.739 32.500 0.063 0.000 1.143 49 K HN 0.422 nan 8.250 nan 0.000 0.427 50 Y N 2.071 122.346 120.300 -0.041 0.000 3.078 50 Y HA -0.351 4.200 4.550 0.001 0.000 0.202 50 Y C 0.815 176.690 175.900 -0.042 0.000 1.322 50 Y CA 1.099 59.129 58.100 -0.115 0.000 1.118 50 Y CB -2.362 36.106 38.460 0.013 0.000 1.343 50 Y HN 0.956 nan 8.280 nan 0.000 0.499 51 A N -1.495 121.334 122.820 0.016 0.000 2.617 51 A HA -0.389 3.932 4.320 0.001 0.000 0.236 51 A C 1.660 179.390 177.584 0.243 0.000 0.514 51 A CA 2.870 55.020 52.037 0.189 0.000 1.126 51 A CB -2.001 17.184 19.000 0.307 0.000 1.393 51 A HN 1.735 nan 8.150 nan 0.000 0.693 52 S N -1.574 114.238 115.700 0.187 0.000 2.911 52 S HA 0.376 4.847 4.470 0.001 0.000 0.261 52 S C -0.012 174.661 174.600 0.121 0.000 1.021 52 S CA 0.391 58.679 58.200 0.147 0.000 1.222 52 S CB 0.022 63.295 63.200 0.122 0.000 1.171 52 S HN 0.717 nan 8.310 nan 0.000 0.669 53 Q N 3.128 123.011 119.800 0.139 0.000 2.295 53 Q HA 0.457 4.798 4.340 0.001 0.000 0.259 53 Q C 0.114 176.172 176.000 0.098 0.000 0.976 53 Q CA -0.246 55.630 55.803 0.122 0.000 0.923 53 Q CB 1.056 29.892 28.738 0.162 0.000 1.185 53 Q HN 0.583 nan 8.270 nan 0.000 0.410 54 S N 2.725 118.470 115.700 0.075 0.000 2.614 54 S HA 0.547 5.018 4.470 0.001 0.000 0.265 54 S C -0.057 174.574 174.600 0.051 0.000 1.303 54 S CA -0.628 57.609 58.200 0.061 0.000 1.000 54 S CB 0.762 63.996 63.200 0.056 0.000 0.935 54 S HN 0.526 nan 8.310 nan 0.000 0.551 55 I N 1.321 121.913 120.570 0.037 0.000 2.498 55 I HA 0.270 4.440 4.170 0.001 0.000 0.290 55 I C 0.137 176.269 176.117 0.025 0.000 1.032 55 I CA -0.529 60.787 61.300 0.026 0.000 1.073 55 I CB 2.288 40.291 38.000 0.004 0.000 1.251 55 I HN 0.655 nan 8.210 nan 0.000 0.426 56 S N 3.216 118.931 115.700 0.024 0.000 2.563 56 S HA 0.287 4.758 4.470 0.001 0.000 0.284 56 S C 1.032 175.646 174.600 0.023 0.000 1.331 56 S CA 0.967 59.182 58.200 0.025 0.000 1.047 56 S CB 0.791 64.004 63.200 0.022 0.000 0.859 56 S HN 1.121 nan 8.310 nan 0.000 0.514 57 G N 1.419 110.235 108.800 0.027 0.000 2.175 57 G HA2 -0.227 3.734 3.960 0.001 0.000 0.244 57 G HA3 -0.227 3.734 3.960 0.001 0.000 0.244 57 G C -0.099 174.821 174.900 0.033 0.000 0.982 57 G CA -0.147 44.969 45.100 0.027 0.000 0.641 57 G HN 0.558 nan 8.290 nan 0.000 0.527 58 I N 2.311 122.905 120.570 0.039 0.000 2.392 58 I HA 0.512 4.683 4.170 0.001 0.000 0.295 58 I C -1.813 174.376 176.117 0.120 0.000 0.985 58 I CA -2.484 58.850 61.300 0.057 0.000 1.221 58 I CB 1.463 39.472 38.000 0.015 0.000 1.366 58 I HN -0.131 nan 8.210 nan 0.000 0.467 59 P HA 0.108 nan 4.420 nan 0.000 0.265 59 P C 0.441 177.861 177.300 0.201 0.000 1.193 59 P CA 0.115 63.329 63.100 0.190 0.000 0.765 59 P CB 0.574 32.405 31.700 0.219 0.000 0.823 60 S N 1.988 117.740 115.700 0.087 0.000 2.442 60 S HA -0.154 4.316 4.470 0.001 0.000 0.236 60 S C 1.619 176.219 174.600 -0.001 0.000 1.007 60 S CA 0.880 59.110 58.200 0.050 0.000 0.965 60 S CB -0.409 62.799 63.200 0.013 0.000 0.773 60 S HN 0.557 nan 8.310 nan 0.000 0.504 61 R N 0.133 120.585 120.500 -0.080 0.000 2.241 61 R HA -0.014 4.327 4.340 0.001 0.000 0.224 61 R C -0.266 175.836 176.300 -0.330 0.000 1.101 61 R CA 0.701 56.664 56.100 -0.228 0.000 0.995 61 R CB -0.594 29.501 30.300 -0.342 0.000 0.870 61 R HN 0.267 nan 8.270 nan 0.000 0.463 62 F N 2.103 122.008 119.950 -0.074 0.000 2.410 62 F HA 0.256 4.784 4.527 0.001 0.000 0.348 62 F C 0.586 176.329 175.800 -0.095 0.000 1.106 62 F CA -0.238 57.699 58.000 -0.104 0.000 1.163 62 F CB 1.508 40.463 39.000 -0.076 0.000 1.129 62 F HN 0.083 nan 8.300 nan 0.000 0.516 63 S N 1.458 117.177 115.700 0.032 0.000 2.607 63 S HA 0.940 5.411 4.470 0.001 0.000 0.273 63 S C -0.699 173.875 174.600 -0.043 0.000 1.148 63 S CA -0.845 57.361 58.200 0.011 0.000 0.833 63 S CB 1.789 64.988 63.200 -0.001 0.000 1.130 63 S HN 0.899 nan 8.310 nan 0.000 0.470 64 G N 0.138 108.941 108.800 0.004 0.000 2.563 64 G HA2 0.756 4.717 3.960 0.001 0.000 0.302 64 G HA3 0.756 4.717 3.960 0.001 0.000 0.302 64 G C -0.731 174.232 174.900 0.106 0.000 1.301 64 G CA -0.413 44.705 45.100 0.030 0.000 0.965 64 G HN 1.528 nan 8.290 nan 0.000 0.480 65 S N -1.039 114.750 115.700 0.147 0.000 2.776 65 S HA 0.965 5.436 4.470 0.001 0.000 0.292 65 S C 0.098 174.804 174.600 0.177 0.000 1.187 65 S CA -0.043 58.235 58.200 0.130 0.000 0.834 65 S CB 1.545 64.776 63.200 0.052 0.000 1.199 65 S HN 2.666 nan 8.310 nan 0.000 0.514 66 G N -0.179 108.651 108.800 0.050 0.000 2.612 66 G HA2 0.436 4.397 3.960 0.001 0.000 0.686 66 G HA3 0.436 4.397 3.960 0.001 0.000 0.686 66 G C -0.464 174.281 174.900 -0.259 0.000 1.274 66 G CA 0.099 45.093 45.100 -0.177 0.000 0.849 66 G HN 2.364 nan 8.290 nan 0.000 0.595 67 S N -1.182 114.182 115.700 -0.561 0.000 2.611 67 S HA 0.962 5.433 4.470 0.001 0.000 0.268 67 S C 1.210 175.577 174.600 -0.388 0.000 1.156 67 S CA 0.713 58.731 58.200 -0.304 0.000 0.817 67 S CB 1.257 64.435 63.200 -0.036 0.000 1.122 67 S HN 3.138 nan 8.310 nan 0.000 0.466 68 G N 1.171 109.944 108.800 -0.044 0.000 4.026 68 G HA2 -0.326 3.635 3.960 0.001 0.000 0.309 68 G HA3 -0.326 3.635 3.960 0.001 0.000 0.309 68 G C 0.846 175.800 174.900 0.090 0.000 1.411 68 G CA 1.127 46.234 45.100 0.012 0.000 1.037 68 G HN 1.647 nan 8.290 nan 0.000 0.687 69 T N 0.512 115.034 114.554 -0.052 0.000 2.959 69 T HA 0.371 4.722 4.350 0.001 0.000 0.254 69 T C -0.263 174.428 174.700 -0.016 0.000 1.003 69 T CA 0.912 63.044 62.100 0.052 0.000 0.950 69 T CB 0.200 69.074 68.868 0.010 0.000 1.090 69 T HN 0.376 nan 8.240 nan 0.000 0.503 70 D N 0.633 120.818 120.400 -0.359 0.000 2.425 70 D HA 0.540 5.181 4.640 0.001 0.000 0.240 70 D C -1.281 174.680 176.300 -0.565 0.000 1.080 70 D CA -0.264 53.566 54.000 -0.283 0.000 0.836 70 D CB 0.850 41.539 40.800 -0.186 0.000 1.125 70 D HN 0.082 nan 8.370 nan 0.000 0.525 71 F N 0.778 120.794 119.950 0.109 0.000 2.577 71 F HA 0.634 5.162 4.527 0.001 0.000 0.318 71 F C 0.315 176.296 175.800 0.302 0.000 1.065 71 F CA -0.639 57.477 58.000 0.193 0.000 0.929 71 F CB 2.445 41.560 39.000 0.193 0.000 1.237 71 F HN 0.008 nan 8.300 nan 0.000 0.468 72 T N 2.492 117.320 114.554 0.457 0.000 2.916 72 T HA 0.541 4.892 4.350 0.001 0.000 0.305 72 T C -1.813 172.899 174.700 0.020 0.000 1.119 72 T CA -0.529 61.719 62.100 0.247 0.000 1.008 72 T CB 2.049 70.960 68.868 0.072 0.000 1.129 72 T HN 0.459 nan 8.240 nan 0.000 0.480 73 L N 2.994 123.956 121.223 -0.434 0.000 2.298 73 L HA 0.699 5.040 4.340 0.001 0.000 0.284 73 L C -0.482 176.130 176.870 -0.431 0.000 1.013 73 L CA 0.026 54.379 54.840 -0.812 0.000 0.824 73 L CB 1.029 41.998 42.059 -1.816 0.000 1.221 73 L HN 0.710 nan 8.230 nan 0.000 0.418 74 S N 5.693 121.231 115.700 -0.269 0.000 2.593 74 S HA 0.737 5.208 4.470 0.001 0.000 0.297 74 S C -0.365 174.084 174.600 -0.252 0.000 1.112 74 S CA -0.660 57.405 58.200 -0.225 0.000 1.043 74 S CB 1.664 64.771 63.200 -0.155 0.000 1.054 74 S HN 0.509 nan 8.310 nan 0.000 0.516 75 I N 1.915 122.301 120.570 -0.308 0.000 2.439 75 I HA 0.322 4.492 4.170 0.001 0.000 0.283 75 I C -0.281 175.642 176.117 -0.324 0.000 1.023 75 I CA -0.463 60.569 61.300 -0.447 0.000 1.100 75 I CB 1.278 38.950 38.000 -0.548 0.000 1.238 75 I HN 0.641 nan 8.210 nan 0.000 0.445 76 N N 4.179 122.705 118.700 -0.291 0.000 2.470 76 N HA 0.109 4.850 4.740 0.001 0.000 0.268 76 N C -0.022 175.361 175.510 -0.211 0.000 1.136 76 N CA -0.058 52.870 53.050 -0.204 0.000 0.961 76 N CB 0.601 38.991 38.487 -0.162 0.000 1.067 76 N HN 0.703 nan 8.380 nan 0.000 0.468 77 S N 0.570 116.173 115.700 -0.162 0.000 3.267 77 S HA -0.176 4.295 4.470 0.001 0.000 0.389 77 S C 0.217 174.699 174.600 -0.197 0.000 0.863 77 S CA 0.314 58.427 58.200 -0.146 0.000 1.354 77 S CB -2.159 60.975 63.200 -0.110 0.000 1.008 77 S HN 0.670 nan 8.310 nan 0.000 0.602 78 V N 0.374 120.157 119.914 -0.219 0.000 2.599 78 V HA 0.335 4.456 4.120 0.001 0.000 0.300 78 V C 0.566 176.497 176.094 -0.271 0.000 1.034 78 V CA 0.058 62.177 62.300 -0.302 0.000 1.115 78 V CB 0.665 32.283 31.823 -0.342 0.000 0.934 78 V HN 0.684 nan 8.190 nan 0.000 0.485 79 E N 3.437 123.468 120.200 -0.281 0.000 2.254 79 E HA 0.381 4.732 4.350 0.001 0.000 0.258 79 E C 0.915 177.377 176.600 -0.230 0.000 1.033 79 E CA -0.152 56.143 56.400 -0.175 0.000 0.893 79 E CB 1.147 30.793 29.700 -0.091 0.000 1.204 79 E HN 0.751 nan 8.360 nan 0.000 0.425 80 T N -0.414 114.129 114.554 -0.019 0.000 2.867 80 T HA -0.175 4.176 4.350 0.001 0.000 0.268 80 T C 1.443 176.229 174.700 0.144 0.000 1.057 80 T CA 1.173 63.386 62.100 0.189 0.000 1.136 80 T CB -0.070 68.961 68.868 0.271 0.000 0.874 80 T HN 0.559 nan 8.240 nan 0.000 0.466 81 E N 1.230 121.463 120.200 0.057 0.000 2.516 81 E HA -0.152 4.198 4.350 0.001 0.000 0.199 81 E C 0.551 177.196 176.600 0.075 0.000 1.069 81 E CA 0.621 57.069 56.400 0.080 0.000 0.876 81 E CB -0.071 29.671 29.700 0.069 0.000 0.843 81 E HN 0.378 nan 8.360 nan 0.000 0.530 82 D N -0.200 120.184 120.400 -0.026 0.000 2.354 82 D HA 0.017 4.658 4.640 0.001 0.000 0.209 82 D C -0.218 176.127 176.300 0.075 0.000 1.015 82 D CA 0.169 54.192 54.000 0.039 0.000 0.867 82 D CB -0.103 40.612 40.800 -0.142 0.000 0.933 82 D HN 0.093 nan 8.370 nan 0.000 0.520 83 F N 0.946 120.999 119.950 0.172 0.000 2.495 83 F HA 0.468 4.996 4.527 0.001 0.000 0.365 83 F C 1.556 177.423 175.800 0.110 0.000 1.090 83 F CA 0.346 58.435 58.000 0.148 0.000 1.235 83 F CB 0.920 39.974 39.000 0.090 0.000 1.119 83 F HN -0.031 nan 8.300 nan 0.000 0.562 84 G N 2.710 111.679 108.800 0.281 0.000 2.356 84 G HA2 0.208 4.169 3.960 0.001 0.000 0.266 84 G HA3 0.208 4.169 3.960 0.001 0.000 0.266 84 G C -1.477 173.420 174.900 -0.005 0.000 1.312 84 G CA -1.147 44.004 45.100 0.085 0.000 0.922 84 G HN 0.224 nan 8.290 nan 0.000 0.480 85 M N 0.114 119.610 119.600 -0.172 0.000 2.367 85 M HA 0.607 5.088 4.480 0.001 0.000 0.339 85 M C -1.317 174.637 176.300 -0.577 0.000 1.177 85 M CA -0.391 54.734 55.300 -0.292 0.000 1.068 85 M CB 1.115 33.517 32.600 -0.329 0.000 1.602 85 M HN 0.513 nan 8.290 nan 0.000 0.457 86 Y N 1.516 121.649 120.300 -0.277 0.000 2.361 86 Y HA 0.592 5.143 4.550 0.001 0.000 0.337 86 Y C -0.996 174.793 175.900 -0.186 0.000 0.965 86 Y CA -0.459 57.613 58.100 -0.046 0.000 1.091 86 Y CB 1.600 40.122 38.460 0.104 0.000 1.182 86 Y HN 0.462 nan 8.280 nan 0.000 0.450 87 F N 1.854 122.063 119.950 0.431 0.000 2.576 87 F HA 0.650 5.177 4.527 0.001 0.000 0.313 87 F C -0.202 175.792 175.800 0.322 0.000 1.078 87 F CA -1.256 56.948 58.000 0.340 0.000 0.921 87 F CB 1.326 40.463 39.000 0.227 0.000 1.232 87 F HN 0.506 nan 8.300 nan 0.000 0.459 88 c N 1.014 119.709 118.600 0.158 0.000 2.365 88 c HA 0.838 5.409 4.570 0.001 0.000 0.349 88 c C -0.623 173.405 174.090 -0.104 0.000 1.191 88 c CA -0.625 55.481 56.329 -0.371 0.000 2.114 88 c CB 1.429 43.363 42.510 -0.961 0.000 2.367 88 c HN 0.890 nan 8.230 nan 0.000 0.530 89 Q N 1.424 121.069 119.800 -0.259 0.000 2.315 89 Q HA 0.478 4.819 4.340 0.001 0.000 0.273 89 Q C -1.516 174.252 176.000 -0.387 0.000 1.053 89 Q CA -0.067 55.517 55.803 -0.364 0.000 0.817 89 Q CB 2.319 30.788 28.738 -0.448 0.000 1.326 89 Q HN 0.972 nan 8.270 nan 0.000 0.423 90 Q N 0.671 120.245 119.800 -0.376 0.000 2.245 90 Q HA 0.513 4.854 4.340 0.001 0.000 0.256 90 Q C -0.266 175.539 176.000 -0.324 0.000 0.942 90 Q CA -0.327 55.275 55.803 -0.334 0.000 0.896 90 Q CB 1.814 30.402 28.738 -0.249 0.000 1.272 90 Q HN 0.566 nan 8.270 nan 0.000 0.442 91 S N 0.573 116.080 115.700 -0.321 0.000 2.730 91 S HA 0.114 4.584 4.470 0.001 0.000 0.244 91 S C 0.696 175.249 174.600 -0.078 0.000 1.022 91 S CA -0.063 57.803 58.200 -0.556 0.000 1.014 91 S CB -0.181 62.644 63.200 -0.625 0.000 0.963 91 S HN 0.696 nan 8.310 nan 0.000 0.540 92 N N 2.197 120.902 118.700 0.008 0.000 2.166 92 N HA 0.012 4.753 4.740 0.001 0.000 0.186 92 N C -0.241 175.368 175.510 0.165 0.000 1.019 92 N CA 1.125 54.228 53.050 0.089 0.000 0.856 92 N CB 0.141 38.654 38.487 0.043 0.000 0.993 92 N HN 0.385 nan 8.380 nan 0.000 0.426 93 S N -1.130 114.691 115.700 0.201 0.000 2.541 93 S HA 0.199 4.670 4.470 0.001 0.000 0.280 93 S C -1.444 173.310 174.600 0.257 0.000 1.112 93 S CA -0.853 57.469 58.200 0.204 0.000 0.925 93 S CB 1.280 64.536 63.200 0.094 0.000 1.067 93 S HN 0.242 nan 8.310 nan 0.000 0.479 94 W N 4.876 126.199 121.300 0.038 0.000 2.150 94 W HA 0.260 4.922 4.660 0.002 0.000 0.341 94 W C -1.932 174.558 176.519 -0.048 0.000 1.276 94 W CA -1.335 55.958 57.345 -0.087 0.000 1.238 94 W CB 0.152 29.523 29.460 -0.148 0.000 1.128 94 W HN 0.458 nan 8.180 nan 0.000 0.581 95 P HA -0.157 nan 4.420 nan 0.000 0.263 95 P C -0.993 175.784 177.300 -0.871 0.000 1.168 95 P CA 0.708 62.757 63.100 -1.752 0.000 0.759 95 P CB 0.149 31.183 31.700 -1.110 0.000 0.782 96 Y N 1.105 120.873 120.300 -0.886 0.000 2.497 96 Y HA 0.284 4.834 4.550 0.001 0.000 0.334 96 Y C 1.623 177.265 175.900 -0.429 0.000 1.199 96 Y CA -0.398 57.457 58.100 -0.408 0.000 1.425 96 Y CB -0.142 38.193 38.460 -0.209 0.000 1.291 96 Y HN 0.418 nan 8.280 nan 0.000 0.562 97 T N -0.087 114.343 114.554 -0.208 0.000 2.906 97 T HA 0.792 5.143 4.350 0.001 0.000 0.295 97 T C -1.017 173.489 174.700 -0.323 0.000 1.075 97 T CA -0.934 61.047 62.100 -0.197 0.000 1.005 97 T CB 1.556 70.356 68.868 -0.114 0.000 1.136 97 T HN 0.228 nan 8.240 nan 0.000 0.498 98 F N -0.098 119.807 119.950 -0.076 0.000 2.538 98 F HA 0.695 5.223 4.527 0.001 0.000 0.325 98 F C 1.110 176.904 175.800 -0.011 0.000 1.066 98 F CA -0.665 57.299 58.000 -0.059 0.000 0.946 98 F CB 2.003 40.938 39.000 -0.109 0.000 1.199 98 F HN 1.001 nan 8.300 nan 0.000 0.473 99 G N 0.056 109.015 108.800 0.266 0.000 2.507 99 G HA2 0.392 4.353 3.960 0.001 0.000 0.271 99 G HA3 0.392 4.353 3.960 0.001 0.000 0.271 99 G C 0.933 176.010 174.900 0.295 0.000 1.189 99 G CA -0.284 44.933 45.100 0.196 0.000 0.859 99 G HN 0.941 nan 8.290 nan 0.000 0.542 100 G N -0.782 108.142 108.800 0.206 0.000 2.501 100 G HA2 0.413 4.374 3.960 0.001 0.000 0.220 100 G HA3 0.413 4.374 3.960 0.001 0.000 0.220 100 G C 1.030 176.065 174.900 0.224 0.000 1.114 100 G CA 1.056 46.274 45.100 0.197 0.000 0.757 100 G HN 2.020 nan 8.290 nan 0.000 0.559 101 G N -2.369 106.526 108.800 0.157 0.000 2.784 101 G HA2 0.213 4.174 3.960 0.001 0.000 0.686 101 G HA3 0.213 4.174 3.960 0.001 0.000 0.686 101 G C -0.635 174.208 174.900 -0.094 0.000 1.156 101 G CA -0.366 44.597 45.100 -0.229 0.000 0.757 101 G HN 0.592 nan 8.290 nan 0.000 0.642 102 T N 2.192 116.682 114.554 -0.107 0.000 2.848 102 T HA 0.575 4.926 4.350 0.001 0.000 0.285 102 T C 0.140 174.858 174.700 0.029 0.000 0.995 102 T CA -0.620 61.495 62.100 0.026 0.000 0.970 102 T CB 1.776 70.709 68.868 0.108 0.000 0.976 102 T HN 0.706 nan 8.240 nan 0.000 0.441 103 K N 2.906 123.332 120.400 0.043 0.000 2.156 103 K HA 0.494 4.815 4.320 0.001 0.000 0.271 103 K C -1.053 175.636 176.600 0.149 0.000 0.995 103 K CA -0.812 55.522 56.287 0.078 0.000 0.890 103 K CB 0.724 33.251 32.500 0.045 0.000 1.073 103 K HN 0.297 nan 8.250 nan 0.000 0.454 104 L N 4.474 125.846 121.223 0.248 0.000 2.272 104 L HA 0.293 4.634 4.340 0.001 0.000 0.284 104 L C -0.842 176.265 176.870 0.396 0.000 1.045 104 L CA 0.164 55.190 54.840 0.310 0.000 0.842 104 L CB 0.841 43.124 42.059 0.373 0.000 1.224 104 L HN 0.649 nan 8.230 nan 0.000 0.430 105 E N 3.888 124.227 120.200 0.230 0.000 2.156 105 E HA 0.279 4.630 4.350 0.001 0.000 0.279 105 E C -0.336 176.158 176.600 -0.175 0.000 0.965 105 E CA -0.655 55.758 56.400 0.021 0.000 0.789 105 E CB 1.778 31.479 29.700 0.000 0.000 1.098 105 E HN 0.537 nan 8.360 nan 0.000 0.397 106 I N 4.411 124.517 120.570 -0.773 0.000 2.742 106 I HA -0.069 4.102 4.170 0.001 0.000 0.287 106 I C 0.192 176.113 176.117 -0.326 0.000 1.186 106 I CA 0.867 61.585 61.300 -0.969 0.000 1.417 106 I CB -0.022 37.189 38.000 -1.315 0.000 1.377 106 I HN 0.455 nan 8.210 nan 0.000 0.556 107 K N 0.000 120.314 120.400 -0.143 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.249 56.287 -0.063 0.000 0.838 107 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543