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 43ca_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGPG LVAPSQSLSI TcTVSGISLS RYNVHWVRQS PGKGLEWLGM DATA SEQUENCE IWGGGSIEYN PALKSRLSIS KDNSKSQIFL KLQTDDSAMY YcVSYGYGGF DATA SEQUENCE SYWGQGTLVT 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 0.000 175.897 176.000 -0.172 0.000 1.003 1 Q CA 0.000 55.744 55.803 -0.099 0.000 1.022 1 Q CB 0.000 28.688 28.738 -0.084 0.000 1.108 2 V N 2.622 122.374 119.914 -0.270 0.000 2.461 2 V HA 0.702 4.822 4.120 0.000 0.000 0.275 2 V C 0.171 176.059 176.094 -0.343 0.000 1.047 2 V CA 0.425 62.452 62.300 -0.456 0.000 0.955 2 V CB 0.560 31.772 31.823 -1.018 0.000 0.988 2 V HN 0.365 nan 8.190 nan 0.000 0.471 3 Q N 4.912 124.549 119.800 -0.272 0.000 2.289 3 Q HA 0.741 5.081 4.340 0.000 0.000 0.270 3 Q C -1.336 174.576 176.000 -0.148 0.000 1.038 3 Q CA -0.634 55.072 55.803 -0.162 0.000 0.812 3 Q CB 2.043 30.723 28.738 -0.098 0.000 1.300 3 Q HN 0.783 nan 8.270 nan 0.000 0.427 4 L N 2.370 123.535 121.223 -0.098 0.000 2.294 4 L HA 0.697 5.037 4.340 0.000 0.000 0.283 4 L C -0.768 176.094 176.870 -0.013 0.000 1.015 4 L CA -1.232 53.558 54.840 -0.084 0.000 0.831 4 L CB 1.642 43.642 42.059 -0.098 0.000 1.217 4 L HN 0.551 nan 8.230 nan 0.000 0.420 5 V N 2.845 122.755 119.914 -0.007 0.000 2.349 5 V HA 0.252 4.372 4.120 0.000 0.000 0.284 5 V C -0.197 175.938 176.094 0.068 0.000 1.014 5 V CA -0.735 61.586 62.300 0.035 0.000 0.826 5 V CB 1.703 33.539 31.823 0.023 0.000 1.009 5 V HN 0.669 nan 8.190 nan 0.000 0.431 6 E N 2.682 122.947 120.200 0.108 0.000 2.301 6 E HA 0.582 4.932 4.350 0.000 0.000 0.275 6 E C -0.029 176.639 176.600 0.113 0.000 1.030 6 E CA -0.151 56.350 56.400 0.167 0.000 0.852 6 E CB 1.249 31.087 29.700 0.229 0.000 1.060 6 E HN 0.751 nan 8.360 nan 0.000 0.401 7 S N 0.773 116.541 115.700 0.113 0.000 2.647 7 S HA 0.838 5.308 4.470 0.000 0.000 0.300 7 S C -0.074 174.542 174.600 0.028 0.000 1.129 7 S CA -0.742 57.493 58.200 0.058 0.000 1.029 7 S CB 1.638 64.871 63.200 0.055 0.000 1.007 7 S HN 0.552 nan 8.310 nan 0.000 0.484 8 G N 1.633 110.424 108.800 -0.015 0.000 3.176 8 G HA2 0.760 4.720 3.960 0.000 0.000 0.272 8 G HA3 0.760 4.720 3.960 0.000 0.000 0.272 8 G C -1.991 172.867 174.900 -0.069 0.000 1.349 8 G CA -1.256 43.804 45.100 -0.068 0.000 0.953 8 G HN 0.559 nan 8.290 nan 0.000 0.559 9 P HA 0.178 nan 4.420 nan 0.000 0.239 9 P C 1.288 178.546 177.300 -0.070 0.000 1.188 9 P CA 1.367 64.420 63.100 -0.079 0.000 0.794 9 P CB 0.705 32.349 31.700 -0.093 0.000 0.937 10 G N 1.320 110.072 108.800 -0.081 0.000 2.536 10 G HA2 -0.283 3.678 3.960 0.000 0.000 0.277 10 G HA3 -0.283 3.678 3.960 0.000 0.000 0.277 10 G C -0.330 174.532 174.900 -0.062 0.000 1.155 10 G CA -0.018 45.045 45.100 -0.061 0.000 0.960 10 G HN 0.361 nan 8.290 nan 0.000 0.544 11 L N 0.783 121.980 121.223 -0.044 0.000 2.453 11 L HA 0.503 4.843 4.340 0.000 0.000 0.272 11 L C 0.211 177.052 176.870 -0.048 0.000 1.182 11 L CA -0.086 54.730 54.840 -0.040 0.000 0.858 11 L CB 0.891 42.934 42.059 -0.028 0.000 1.120 11 L HN 0.521 nan 8.230 nan 0.000 0.474 12 V N 2.699 122.584 119.914 -0.049 0.000 2.969 12 V HA 0.507 4.627 4.120 0.000 0.000 0.304 12 V C -0.227 175.841 176.094 -0.042 0.000 1.192 12 V CA -0.821 61.447 62.300 -0.053 0.000 0.962 12 V CB 2.033 33.810 31.823 -0.076 0.000 1.045 12 V HN 0.853 nan 8.190 nan 0.000 0.428 13 A N 5.256 128.053 122.820 -0.038 0.000 2.340 13 A HA 0.832 5.152 4.320 0.000 0.000 0.268 13 A C -2.562 175.004 177.584 -0.031 0.000 1.100 13 A CA -1.355 50.664 52.037 -0.030 0.000 0.803 13 A CB 0.288 19.272 19.000 -0.027 0.000 1.043 13 A HN 0.625 nan 8.150 nan 0.000 0.488 14 P HA 0.053 nan 4.420 nan 0.000 0.271 14 P C 0.614 177.899 177.300 -0.025 0.000 1.238 14 P CA 1.485 64.571 63.100 -0.022 0.000 0.794 14 P CB 0.384 32.075 31.700 -0.015 0.000 0.959 15 S N -2.531 113.154 115.700 -0.025 0.000 3.473 15 S HA -0.292 4.178 4.470 0.000 0.000 0.339 15 S C 0.114 174.695 174.600 -0.032 0.000 1.148 15 S CA 1.175 59.359 58.200 -0.026 0.000 0.969 15 S CB -2.318 60.869 63.200 -0.021 0.000 0.936 15 S HN 0.718 nan 8.310 nan 0.000 0.530 16 Q N 0.581 120.358 119.800 -0.039 0.000 2.359 16 Q HA 0.671 5.012 4.340 0.000 0.000 0.275 16 Q C -0.285 175.681 176.000 -0.057 0.000 1.082 16 Q CA -0.293 55.482 55.803 -0.046 0.000 0.849 16 Q CB 1.924 30.634 28.738 -0.047 0.000 1.377 16 Q HN 0.703 nan 8.270 nan 0.000 0.452 17 S N 1.397 117.059 115.700 -0.063 0.000 2.541 17 S HA 0.535 5.005 4.470 0.000 0.000 0.283 17 S C -0.578 173.964 174.600 -0.096 0.000 1.196 17 S CA -0.853 57.301 58.200 -0.076 0.000 1.062 17 S CB 1.203 64.360 63.200 -0.070 0.000 1.009 17 S HN 0.533 nan 8.310 nan 0.000 0.502 18 L N 1.999 123.150 121.223 -0.119 0.000 2.343 18 L HA 0.779 5.119 4.340 0.000 0.000 0.275 18 L C -0.632 176.141 176.870 -0.163 0.000 1.056 18 L CA 0.266 55.008 54.840 -0.162 0.000 0.804 18 L CB 1.815 43.743 42.059 -0.219 0.000 1.203 18 L HN 0.865 nan 8.230 nan 0.000 0.440 19 S N 4.921 120.518 115.700 -0.172 0.000 2.603 19 S HA 0.701 5.171 4.470 0.000 0.000 0.274 19 S C -0.949 173.561 174.600 -0.150 0.000 1.168 19 S CA -0.458 57.651 58.200 -0.151 0.000 0.963 19 S CB 1.035 64.166 63.200 -0.114 0.000 1.078 19 S HN 0.511 nan 8.310 nan 0.000 0.477 20 I N 1.488 121.959 120.570 -0.166 0.000 2.828 20 I HA 0.591 4.761 4.170 0.000 0.000 0.302 20 I C -0.503 175.676 176.117 0.105 0.000 1.101 20 I CA -0.625 60.613 61.300 -0.103 0.000 1.031 20 I CB 2.703 40.552 38.000 -0.251 0.000 1.231 20 I HN 0.405 nan 8.210 nan 0.000 0.427 21 T N 2.928 117.632 114.554 0.250 0.000 2.881 21 T HA 0.215 4.565 4.350 0.000 0.000 0.291 21 T C -1.117 173.803 174.700 0.366 0.000 0.990 21 T CA -0.302 62.044 62.100 0.410 0.000 0.976 21 T CB 1.168 70.246 68.868 0.349 0.000 0.970 21 T HN 0.665 nan 8.240 nan 0.000 0.438 22 c N 4.719 123.542 118.600 0.372 0.000 2.239 22 c HA 0.637 5.207 4.570 0.000 0.000 0.325 22 c C 0.497 174.587 174.090 0.001 0.000 1.231 22 c CA -0.169 56.227 56.329 0.113 0.000 1.652 22 c CB -1.301 41.074 42.510 -0.225 0.000 2.284 22 c HN 0.879 nan 8.230 nan 0.000 0.499 23 T N 6.220 120.781 114.554 0.011 0.000 2.753 23 T HA 0.411 4.761 4.350 0.000 0.000 0.297 23 T C -0.125 174.536 174.700 -0.066 0.000 0.981 23 T CA -0.162 61.929 62.100 -0.016 0.000 0.956 23 T CB 0.779 69.662 68.868 0.025 0.000 0.936 23 T HN 0.588 nan 8.240 nan 0.000 0.463 24 V N 4.093 123.942 119.914 -0.108 0.000 2.481 24 V HA 0.719 4.839 4.120 0.000 0.000 0.286 24 V C 0.268 176.277 176.094 -0.140 0.000 1.042 24 V CA -0.763 61.447 62.300 -0.150 0.000 0.928 24 V CB 1.566 33.271 31.823 -0.196 0.000 0.986 24 V HN 1.001 nan 8.190 nan 0.000 0.462 25 S N 1.833 117.433 115.700 -0.167 0.000 2.541 25 S HA 0.782 5.253 4.470 0.000 0.000 0.280 25 S C 0.409 174.883 174.600 -0.209 0.000 1.112 25 S CA 0.064 58.174 58.200 -0.150 0.000 0.925 25 S CB 1.829 64.964 63.200 -0.109 0.000 1.067 25 S HN 2.092 nan 8.310 nan 0.000 0.479 26 G N 1.424 110.114 108.800 -0.184 0.000 2.176 26 G HA2 -0.150 3.810 3.960 0.000 0.000 0.232 26 G HA3 -0.150 3.810 3.960 0.000 0.000 0.232 26 G C -0.103 174.645 174.900 -0.253 0.000 0.986 26 G CA 0.219 45.192 45.100 -0.212 0.000 0.643 26 G HN 1.820 nan 8.290 nan 0.000 0.522 27 I N -3.307 117.101 120.570 -0.270 0.000 3.263 27 I HA 0.829 4.999 4.170 0.000 0.000 0.314 27 I C -0.399 175.608 176.117 -0.183 0.000 1.269 27 I CA -1.006 60.119 61.300 -0.291 0.000 0.942 27 I CB 1.648 39.261 38.000 -0.645 0.000 1.305 27 I HN 0.156 nan 8.210 nan 0.000 0.474 28 S N 0.942 116.589 115.700 -0.089 0.000 2.462 28 S HA 0.510 4.980 4.470 0.000 0.000 0.294 28 S C 0.352 174.966 174.600 0.024 0.000 1.144 28 S CA -0.540 57.657 58.200 -0.005 0.000 1.088 28 S CB 1.054 64.292 63.200 0.063 0.000 1.009 28 S HN 0.572 nan 8.310 nan 0.000 0.484 29 L N 4.734 125.950 121.223 -0.012 0.000 2.551 29 L HA 0.102 4.442 4.340 0.000 0.000 0.228 29 L C 2.209 179.103 176.870 0.041 0.000 1.153 29 L CA 1.116 55.951 54.840 -0.010 0.000 0.851 29 L CB -0.496 41.529 42.059 -0.057 0.000 0.959 29 L HN 0.643 nan 8.230 nan 0.000 0.451 30 S N -1.002 114.737 115.700 0.064 0.000 2.404 30 S HA -0.033 4.437 4.470 0.000 0.000 0.223 30 S C 2.480 177.148 174.600 0.114 0.000 1.040 30 S CA 0.918 59.165 58.200 0.077 0.000 0.957 30 S CB -0.213 63.025 63.200 0.062 0.000 0.826 30 S HN 0.515 nan 8.310 nan 0.000 0.491 31 R N 1.014 121.606 120.500 0.154 0.000 2.064 31 R HA 0.112 4.452 4.340 0.000 0.000 0.228 31 R C 0.747 177.137 176.300 0.150 0.000 1.144 31 R CA 1.158 57.364 56.100 0.176 0.000 0.932 31 R CB -1.574 28.884 30.300 0.264 0.000 0.833 31 R HN 0.437 nan 8.270 nan 0.000 0.429 32 Y N 1.170 121.476 120.300 0.010 0.000 2.326 32 Y HA 0.305 4.855 4.550 0.000 0.000 0.333 32 Y C 0.308 176.183 175.900 -0.042 0.000 1.240 32 Y CA -0.917 57.162 58.100 -0.035 0.000 1.365 32 Y CB 0.652 39.070 38.460 -0.069 0.000 1.289 32 Y HN 0.316 nan 8.280 nan 0.000 0.548 33 N N 0.447 119.183 118.700 0.059 0.000 2.443 33 N HA 0.511 5.251 4.740 0.000 0.000 0.295 33 N C -1.449 174.052 175.510 -0.014 0.000 1.076 33 N CA -0.445 52.578 53.050 -0.046 0.000 0.919 33 N CB 1.888 40.269 38.487 -0.176 0.000 1.176 33 N HN 0.239 nan 8.380 nan 0.000 0.487 34 V N 2.201 122.029 119.914 -0.144 0.000 2.531 34 V HA 0.367 4.487 4.120 0.000 0.000 0.301 34 V C -0.310 175.637 176.094 -0.245 0.000 1.034 34 V CA -0.766 61.426 62.300 -0.181 0.000 0.865 34 V CB 1.408 33.028 31.823 -0.340 0.000 0.995 34 V HN 0.620 nan 8.190 nan 0.000 0.424 35 H N 2.039 120.891 119.070 -0.363 0.000 2.573 35 H HA 0.423 4.979 4.556 0.000 0.000 0.351 35 H C -1.509 173.547 175.328 -0.454 0.000 1.163 35 H CA -0.702 55.157 56.048 -0.315 0.000 1.205 35 H CB 2.269 32.023 29.762 -0.013 0.000 1.605 35 H HN 0.590 nan 8.280 nan 0.000 0.525 36 W N 1.701 122.871 121.300 -0.217 0.000 2.417 36 W HA 0.449 5.109 4.660 0.000 0.000 0.315 36 W C -0.920 175.467 176.519 -0.220 0.000 1.045 36 W CA -0.524 56.717 57.345 -0.174 0.000 1.221 36 W CB 1.569 30.943 29.460 -0.144 0.000 1.309 36 W HN 0.155 nan 8.180 nan 0.000 0.453 37 V N 4.753 124.761 119.914 0.156 0.000 2.709 37 V HA 0.559 4.679 4.120 0.000 0.000 0.308 37 V C -0.135 176.050 176.094 0.152 0.000 1.062 37 V CA -1.255 61.118 62.300 0.122 0.000 0.901 37 V CB 1.800 33.700 31.823 0.128 0.000 1.003 37 V HN 0.586 nan 8.190 nan 0.000 0.425 38 R N 3.529 124.015 120.500 -0.022 0.000 2.832 38 R HA 0.858 5.198 4.340 0.000 0.000 0.271 38 R C -1.030 175.294 176.300 0.039 0.000 0.996 38 R CA -0.802 55.161 56.100 -0.228 0.000 0.977 38 R CB 2.427 32.187 30.300 -0.899 0.000 1.168 38 R HN 0.693 nan 8.270 nan 0.000 0.482 39 Q N 1.205 121.056 119.800 0.086 0.000 2.340 39 Q HA 0.410 4.751 4.340 0.000 0.000 0.276 39 Q C -1.921 174.144 176.000 0.110 0.000 1.048 39 Q CA -0.656 55.241 55.803 0.157 0.000 0.832 39 Q CB 2.478 31.394 28.738 0.297 0.000 1.373 39 Q HN 0.954 nan 8.270 nan 0.000 0.409 40 S N 1.614 117.368 115.700 0.089 0.000 2.537 40 S HA 0.467 4.937 4.470 0.000 0.000 0.271 40 S C -2.597 172.041 174.600 0.063 0.000 1.148 40 S CA -1.003 57.242 58.200 0.075 0.000 0.868 40 S CB 1.719 64.958 63.200 0.066 0.000 1.115 40 S HN 0.512 nan 8.310 nan 0.000 0.461 41 P HA 0.014 nan 4.420 nan 0.000 0.215 41 P C 1.710 179.034 177.300 0.039 0.000 1.153 41 P CA 1.890 65.015 63.100 0.042 0.000 0.853 41 P CB -0.286 31.435 31.700 0.036 0.000 0.788 42 G N -0.378 108.445 108.800 0.039 0.000 2.403 42 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 42 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 42 G C 1.376 176.300 174.900 0.039 0.000 1.154 42 G CA 0.602 45.723 45.100 0.036 0.000 0.784 42 G HN 0.289 nan 8.290 nan 0.000 0.538 43 K N -0.171 120.256 120.400 0.045 0.000 2.353 43 K HA 0.352 4.672 4.320 0.000 0.000 0.195 43 K C 1.348 177.981 176.600 0.054 0.000 1.031 43 K CA 0.296 56.612 56.287 0.048 0.000 1.079 43 K CB 0.733 33.262 32.500 0.048 0.000 0.857 43 K HN 0.391 nan 8.250 nan 0.000 0.535 44 G N 1.845 110.679 108.800 0.057 0.000 2.645 44 G HA2 -0.300 3.660 3.960 0.000 0.000 0.239 44 G HA3 -0.300 3.660 3.960 0.000 0.000 0.239 44 G C -0.608 174.344 174.900 0.086 0.000 1.331 44 G CA -0.758 44.380 45.100 0.064 0.000 0.890 44 G HN 0.118 nan 8.290 nan 0.000 0.572 45 L N 1.006 122.290 121.223 0.101 0.000 2.331 45 L HA 0.530 4.870 4.340 0.000 0.000 0.278 45 L C 0.556 177.516 176.870 0.149 0.000 1.106 45 L CA 0.026 54.954 54.840 0.147 0.000 0.824 45 L CB 0.964 43.123 42.059 0.166 0.000 1.142 45 L HN 0.610 nan 8.230 nan 0.000 0.443 46 E N 2.461 122.756 120.200 0.159 0.000 2.256 46 E HA 0.153 4.503 4.350 0.000 0.000 0.268 46 E C -1.663 175.077 176.600 0.233 0.000 0.877 46 E CA -0.692 55.809 56.400 0.167 0.000 0.757 46 E CB 2.073 31.829 29.700 0.095 0.000 1.183 46 E HN 0.420 nan 8.360 nan 0.000 0.418 47 W N 5.573 126.921 121.300 0.080 0.000 2.331 47 W HA 0.262 4.922 4.660 0.000 0.000 0.306 47 W C -0.217 176.367 176.519 0.108 0.000 1.162 47 W CA -0.260 57.144 57.345 0.099 0.000 1.232 47 W CB 0.472 29.989 29.460 0.096 0.000 1.235 47 W HN 0.630 nan 8.180 nan 0.000 0.479 48 L N 5.285 126.319 121.223 -0.315 0.000 2.145 48 L HA 0.427 4.767 4.340 0.000 0.000 0.201 48 L C 1.390 177.916 176.870 -0.573 0.000 1.075 48 L CA 0.903 55.577 54.840 -0.276 0.000 0.773 48 L CB -0.825 41.165 42.059 -0.115 0.000 0.936 48 L HN 0.622 nan 8.230 nan 0.000 0.451 49 G N -0.650 107.458 108.800 -1.154 0.000 2.321 49 G HA2 0.503 4.463 3.960 0.000 0.000 0.296 49 G HA3 0.503 4.463 3.960 0.000 0.000 0.296 49 G C -1.572 172.778 174.900 -0.917 0.000 1.287 49 G CA -0.251 44.141 45.100 -1.180 0.000 0.846 49 G HN 0.025 nan 8.290 nan 0.000 0.508 50 M N -1.382 117.911 119.600 -0.511 0.000 2.732 50 M HA 0.838 5.318 4.480 0.000 0.000 0.272 50 M C -2.032 174.068 176.300 -0.332 0.000 1.203 50 M CA -1.008 54.023 55.300 -0.448 0.000 0.841 50 M CB 2.482 34.660 32.600 -0.703 0.000 1.685 50 M HN 0.896 nan 8.290 nan 0.000 0.492 51 I N 1.825 122.192 120.570 -0.338 0.000 2.497 51 I HA 0.542 4.712 4.170 0.000 0.000 0.284 51 I C -1.691 174.327 176.117 -0.164 0.000 1.060 51 I CA -0.125 61.084 61.300 -0.152 0.000 1.071 51 I CB 1.213 39.167 38.000 -0.077 0.000 1.216 51 I HN 0.854 nan 8.210 nan 0.000 0.442 52 W N 5.311 126.560 121.300 -0.086 0.000 2.158 52 W HA 0.346 5.006 4.660 0.000 0.000 0.339 52 W C 1.685 178.187 176.519 -0.028 0.000 1.294 52 W CA 0.533 57.848 57.345 -0.049 0.000 1.231 52 W CB 0.416 29.856 29.460 -0.033 0.000 1.143 52 W HN 0.680 nan 8.180 nan 0.000 0.571 53 G N 1.439 110.372 108.800 0.222 0.000 2.475 53 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 53 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 53 G C 1.107 176.090 174.900 0.138 0.000 1.125 53 G CA 0.795 45.981 45.100 0.144 0.000 0.755 53 G HN 0.756 nan 8.290 nan 0.000 0.565 54 G N -0.354 108.553 108.800 0.178 0.000 3.717 54 G HA2 0.444 4.404 3.960 0.000 0.000 0.258 54 G HA3 0.444 4.404 3.960 0.000 0.000 0.258 54 G C 1.277 176.236 174.900 0.099 0.000 1.088 54 G CA 0.310 45.472 45.100 0.104 0.000 1.737 54 G HN 1.027 nan 8.290 nan 0.000 0.648 55 G N 0.418 109.283 108.800 0.108 0.000 2.298 55 G HA2 -0.369 3.591 3.960 0.000 0.000 0.271 55 G HA3 -0.369 3.591 3.960 0.000 0.000 0.271 55 G C 1.073 176.039 174.900 0.111 0.000 1.004 55 G CA 1.079 46.235 45.100 0.094 0.000 0.664 55 G HN 1.011 nan 8.290 nan 0.000 0.553 56 S N -0.308 115.474 115.700 0.136 0.000 2.562 56 S HA 0.517 4.987 4.470 0.000 0.000 0.281 56 S C 0.306 175.068 174.600 0.270 0.000 1.333 56 S CA -0.316 57.957 58.200 0.122 0.000 1.052 56 S CB 0.225 63.361 63.200 -0.105 0.000 0.884 56 S HN 0.361 nan 8.310 nan 0.000 0.506 57 I N 3.702 124.344 120.570 0.120 0.000 2.436 57 I HA 0.399 4.569 4.170 0.000 0.000 0.289 57 I C -0.099 175.949 176.117 -0.115 0.000 1.010 57 I CA -0.371 60.917 61.300 -0.020 0.000 1.098 57 I CB 1.873 39.804 38.000 -0.114 0.000 1.266 57 I HN 0.639 nan 8.210 nan 0.000 0.434 58 E N 4.653 124.761 120.200 -0.154 0.000 2.263 58 E HA 0.595 4.945 4.350 0.000 0.000 0.264 58 E C -1.681 174.696 176.600 -0.372 0.000 0.923 58 E CA -0.709 55.645 56.400 -0.078 0.000 0.802 58 E CB 2.539 32.401 29.700 0.270 0.000 1.228 58 E HN 0.296 nan 8.360 nan 0.000 0.417 59 Y N 0.059 120.459 120.300 0.167 0.000 2.634 59 Y HA 0.236 4.786 4.550 0.000 0.000 0.340 59 Y C 0.077 176.100 175.900 0.205 0.000 1.058 59 Y CA -1.183 56.960 58.100 0.073 0.000 1.081 59 Y CB 1.270 39.766 38.460 0.059 0.000 1.295 59 Y HN 0.389 nan 8.280 nan 0.000 0.487 60 N N 3.990 122.891 118.700 0.335 0.000 2.420 60 N HA 0.092 4.832 4.740 0.000 0.000 0.262 60 N C -1.854 173.814 175.510 0.263 0.000 1.144 60 N CA -1.608 51.659 53.050 0.362 0.000 0.952 60 N CB 1.287 39.928 38.487 0.256 0.000 1.081 60 N HN 0.325 nan 8.380 nan 0.000 0.480 61 P HA -0.248 nan 4.420 nan 0.000 0.217 61 P C 0.944 178.312 177.300 0.112 0.000 1.158 61 P CA 1.742 64.941 63.100 0.165 0.000 0.887 61 P CB 0.098 31.881 31.700 0.138 0.000 0.792 62 A N -0.093 122.792 122.820 0.107 0.000 1.908 62 A HA -0.130 4.190 4.320 0.000 0.000 0.218 62 A C 2.333 179.946 177.584 0.049 0.000 1.181 62 A CA 1.658 53.738 52.037 0.073 0.000 0.627 62 A CB -1.430 17.616 19.000 0.076 0.000 0.818 62 A HN 0.221 nan 8.150 nan 0.000 0.445 63 L N -1.138 120.117 121.223 0.054 0.000 2.607 63 L HA 0.114 4.454 4.340 0.000 0.000 0.228 63 L C 2.044 178.882 176.870 -0.053 0.000 1.123 63 L CA 0.291 55.137 54.840 0.010 0.000 0.890 63 L CB -0.142 41.930 42.059 0.021 0.000 1.103 63 L HN 0.424 nan 8.230 nan 0.000 0.468 64 K N 0.616 120.995 120.400 -0.035 0.000 2.113 64 K HA -0.235 4.085 4.320 0.000 0.000 0.208 64 K C 2.286 178.752 176.600 -0.223 0.000 1.047 64 K CA 1.649 57.835 56.287 -0.169 0.000 0.928 64 K CB 0.003 32.503 32.500 0.001 0.000 0.716 64 K HN 0.171 nan 8.250 nan 0.000 0.446 65 S N 0.251 115.888 115.700 -0.105 0.000 2.387 65 S HA -0.144 4.326 4.470 0.000 0.000 0.230 65 S C 1.522 176.058 174.600 -0.107 0.000 1.035 65 S CA 1.554 59.704 58.200 -0.084 0.000 1.014 65 S CB -0.050 63.127 63.200 -0.040 0.000 0.836 65 S HN 0.466 nan 8.310 nan 0.000 0.466 66 R N -0.775 119.652 120.500 -0.121 0.000 2.476 66 R HA 0.440 4.780 4.340 0.000 0.000 0.276 66 R C -0.084 176.125 176.300 -0.151 0.000 0.941 66 R CA -0.198 55.836 56.100 -0.111 0.000 1.088 66 R CB 0.389 30.648 30.300 -0.069 0.000 1.216 66 R HN 0.295 nan 8.270 nan 0.000 0.533 67 L N 0.042 121.115 121.223 -0.250 0.000 2.431 67 L HA 0.469 4.809 4.340 0.000 0.000 0.260 67 L C 0.116 176.782 176.870 -0.340 0.000 1.098 67 L CA -0.681 53.989 54.840 -0.283 0.000 0.800 67 L CB 1.679 43.572 42.059 -0.277 0.000 1.210 67 L HN -0.065 nan 8.230 nan 0.000 0.465 68 S N 1.385 117.026 115.700 -0.098 0.000 2.616 68 S HA 0.550 5.020 4.470 0.000 0.000 0.276 68 S C -1.227 173.509 174.600 0.226 0.000 1.159 68 S CA -0.568 57.681 58.200 0.081 0.000 1.000 68 S CB 0.556 63.767 63.200 0.018 0.000 1.117 68 S HN 0.432 nan 8.310 nan 0.000 0.464 69 I N 3.939 124.748 120.570 0.399 0.000 2.569 69 I HA 0.741 4.911 4.170 0.000 0.000 0.296 69 I C -0.053 176.208 176.117 0.240 0.000 1.028 69 I CA -0.427 61.049 61.300 0.293 0.000 1.082 69 I CB 2.333 40.466 38.000 0.221 0.000 1.264 69 I HN 0.831 nan 8.210 nan 0.000 0.429 70 S N 4.558 120.401 115.700 0.238 0.000 2.611 70 S HA 0.731 5.201 4.470 0.000 0.000 0.268 70 S C -1.331 173.295 174.600 0.044 0.000 1.156 70 S CA -1.014 57.299 58.200 0.190 0.000 0.817 70 S CB 2.420 65.800 63.200 0.300 0.000 1.122 70 S HN 0.738 nan 8.310 nan 0.000 0.466 71 K N -0.276 120.115 120.400 -0.015 0.000 2.555 71 K HA 0.770 5.090 4.320 0.000 0.000 0.279 71 K C -2.268 174.287 176.600 -0.074 0.000 0.986 71 K CA -0.777 55.378 56.287 -0.220 0.000 0.880 71 K CB 1.871 34.267 32.500 -0.172 0.000 1.474 71 K HN 0.564 nan 8.250 nan 0.000 0.433 72 D N 0.065 120.389 120.400 -0.127 0.000 2.386 72 D HA 0.265 4.905 4.640 0.000 0.000 0.247 72 D C -0.141 176.147 176.300 -0.020 0.000 1.336 72 D CA -0.511 53.501 54.000 0.020 0.000 0.976 72 D CB 1.011 41.910 40.800 0.165 0.000 1.257 72 D HN 0.618 nan 8.370 nan 0.000 0.570 73 N N 1.112 119.808 118.700 -0.007 0.000 2.289 73 N HA -0.127 4.613 4.740 0.000 0.000 0.184 73 N C 1.222 176.731 175.510 -0.001 0.000 1.016 73 N CA 0.719 53.762 53.050 -0.012 0.000 0.872 73 N CB 0.288 38.777 38.487 0.002 0.000 0.973 73 N HN 0.351 nan 8.380 nan 0.000 0.433 74 S N 1.763 117.474 115.700 0.019 0.000 2.363 74 S HA -0.114 4.356 4.470 0.000 0.000 0.218 74 S C 1.467 176.079 174.600 0.021 0.000 1.035 74 S CA 1.157 59.372 58.200 0.024 0.000 1.043 74 S CB -0.321 62.903 63.200 0.039 0.000 0.986 74 S HN 0.338 nan 8.310 nan 0.000 0.423 75 K N 1.484 121.907 120.400 0.039 0.000 2.569 75 K HA 0.263 4.584 4.320 0.000 0.000 0.193 75 K C 0.038 176.645 176.600 0.010 0.000 1.026 75 K CA 0.090 56.402 56.287 0.042 0.000 1.093 75 K CB -0.123 32.433 32.500 0.094 0.000 0.849 75 K HN 0.163 nan 8.250 nan 0.000 0.509 76 S N 2.111 117.798 115.700 -0.022 0.000 3.524 76 S HA -0.182 4.288 4.470 0.000 0.000 0.377 76 S C -0.573 173.971 174.600 -0.093 0.000 0.949 76 S CA 0.938 59.100 58.200 -0.063 0.000 1.264 76 S CB -1.122 62.040 63.200 -0.063 0.000 0.918 76 S HN 0.620 nan 8.310 nan 0.000 0.517 77 Q N -0.765 118.949 119.800 -0.144 0.000 2.418 77 Q HA 0.774 5.114 4.340 0.000 0.000 0.282 77 Q C -1.360 174.295 176.000 -0.576 0.000 1.044 77 Q CA -1.216 54.440 55.803 -0.245 0.000 0.813 77 Q CB 1.209 29.903 28.738 -0.073 0.000 1.428 77 Q HN 0.237 nan 8.270 nan 0.000 0.402 78 I N 1.202 121.466 120.570 -0.510 0.000 2.530 78 I HA 0.544 4.714 4.170 0.000 0.000 0.297 78 I C -1.067 174.937 176.117 -0.187 0.000 1.011 78 I CA -0.551 60.458 61.300 -0.485 0.000 1.107 78 I CB 1.250 39.073 38.000 -0.295 0.000 1.285 78 I HN 0.484 nan 8.210 nan 0.000 0.436 79 F N 5.234 125.414 119.950 0.383 0.000 2.532 79 F HA 0.717 5.244 4.527 0.000 0.000 0.321 79 F C -0.322 175.572 175.800 0.158 0.000 1.089 79 F CA -0.967 57.198 58.000 0.276 0.000 0.926 79 F CB 1.416 40.484 39.000 0.113 0.000 1.168 79 F HN 0.249 nan 8.300 nan 0.000 0.459 80 L N 2.438 123.603 121.223 -0.097 0.000 2.354 80 L HA 0.714 5.054 4.340 0.000 0.000 0.269 80 L C -1.239 175.482 176.870 -0.249 0.000 1.005 80 L CA -0.727 53.821 54.840 -0.486 0.000 0.819 80 L CB 2.209 43.424 42.059 -1.407 0.000 1.311 80 L HN 0.746 nan 8.230 nan 0.000 0.423 81 K N 3.945 124.243 120.400 -0.171 0.000 2.525 81 K HA 0.756 5.076 4.320 0.000 0.000 0.254 81 K C -2.026 174.500 176.600 -0.123 0.000 0.934 81 K CA -0.477 55.734 56.287 -0.127 0.000 0.802 81 K CB 1.981 34.441 32.500 -0.068 0.000 1.295 81 K HN 0.554 nan 8.250 nan 0.000 0.433 82 L N 2.838 124.041 121.223 -0.034 0.000 2.592 82 L HA 0.318 4.658 4.340 0.000 0.000 0.258 82 L C -1.256 175.604 176.870 -0.016 0.000 0.926 82 L CA -0.672 54.151 54.840 -0.029 0.000 0.885 82 L CB 2.553 44.584 42.059 -0.047 0.000 1.380 82 L HN 0.681 nan 8.230 nan 0.000 0.415 83 Q N -0.482 119.317 119.800 -0.002 0.000 2.378 83 Q HA 0.398 4.738 4.340 0.000 0.000 0.276 83 Q C 0.590 176.596 176.000 0.010 0.000 1.083 83 Q CA -0.515 55.291 55.803 0.004 0.000 0.856 83 Q CB 1.971 30.716 28.738 0.011 0.000 1.383 83 Q HN 0.731 nan 8.270 nan 0.000 0.458 84 T N -3.074 111.486 114.554 0.011 0.000 3.007 84 T HA -0.108 4.242 4.350 0.000 0.000 0.270 84 T C 0.636 175.352 174.700 0.028 0.000 1.107 84 T CA 1.239 63.348 62.100 0.015 0.000 1.118 84 T CB -0.080 68.795 68.868 0.011 0.000 0.889 84 T HN 0.433 nan 8.240 nan 0.000 0.506 85 D N 1.863 122.281 120.400 0.031 0.000 2.269 85 D HA -0.048 4.592 4.640 0.000 0.000 0.208 85 D C 1.285 177.623 176.300 0.063 0.000 0.963 85 D CA 0.713 54.738 54.000 0.042 0.000 0.864 85 D CB -0.183 40.639 40.800 0.036 0.000 0.936 85 D HN 0.467 nan 8.370 nan 0.000 0.505 86 D N 0.605 121.047 120.400 0.070 0.000 2.363 86 D HA -0.003 4.637 4.640 0.000 0.000 0.226 86 D C 0.285 176.691 176.300 0.177 0.000 1.020 86 D CA 0.244 54.319 54.000 0.125 0.000 0.892 86 D CB 0.130 40.990 40.800 0.100 0.000 0.900 86 D HN -0.072 nan 8.370 nan 0.000 0.531 87 S N 0.405 116.172 115.700 0.113 0.000 2.549 87 S HA 0.427 4.897 4.470 0.000 0.000 0.286 87 S C 0.392 175.105 174.600 0.188 0.000 1.314 87 S CA -0.119 58.153 58.200 0.119 0.000 1.062 87 S CB 1.132 64.371 63.200 0.064 0.000 0.865 87 S HN 0.401 nan 8.310 nan 0.000 0.498 88 A N 2.534 125.517 122.820 0.272 0.000 2.402 88 A HA 0.568 4.888 4.320 0.000 0.000 0.295 88 A C -1.420 176.350 177.584 0.311 0.000 1.001 88 A CA -0.871 51.311 52.037 0.242 0.000 0.592 88 A CB 0.460 19.538 19.000 0.130 0.000 1.404 88 A HN 0.649 nan 8.150 nan 0.000 0.493 89 M N 1.261 120.958 119.600 0.161 0.000 2.080 89 M HA 0.673 5.153 4.480 0.000 0.000 0.350 89 M C -1.922 174.372 176.300 -0.010 0.000 1.173 89 M CA -0.229 55.102 55.300 0.051 0.000 1.052 89 M CB -0.118 32.435 32.600 -0.078 0.000 1.577 89 M HN 0.455 nan 8.290 nan 0.000 0.455 90 Y N 5.307 125.489 120.300 -0.198 0.000 2.326 90 Y HA 0.513 5.063 4.550 0.000 0.000 0.337 90 Y C -1.107 174.755 175.900 -0.064 0.000 1.023 90 Y CA -0.439 57.630 58.100 -0.051 0.000 1.143 90 Y CB 0.593 39.048 38.460 -0.009 0.000 1.183 90 Y HN 0.579 nan 8.280 nan 0.000 0.485 91 Y N 1.045 121.549 120.300 0.340 0.000 2.536 91 Y HA 0.595 5.146 4.550 0.000 0.000 0.347 91 Y C -0.227 175.727 175.900 0.089 0.000 1.000 91 Y CA -1.505 56.733 58.100 0.229 0.000 1.051 91 Y CB 1.599 40.165 38.460 0.177 0.000 1.259 91 Y HN 0.667 nan 8.280 nan 0.000 0.468 92 c N 0.754 119.335 118.600 -0.031 0.000 2.379 92 c HA 0.961 5.531 4.570 0.000 0.000 0.323 92 c C -0.739 173.036 174.090 -0.524 0.000 1.262 92 c CA -1.028 54.956 56.329 -0.575 0.000 1.581 92 c CB -0.169 41.761 42.510 -0.967 0.000 2.221 92 c HN 0.566 nan 8.230 nan 0.000 0.497 93 V N 3.792 123.324 119.914 -0.638 0.000 2.656 93 V HA 0.784 4.904 4.120 0.000 0.000 0.307 93 V C 0.213 175.933 176.094 -0.624 0.000 1.051 93 V CA -0.152 61.668 62.300 -0.801 0.000 0.893 93 V CB 1.821 32.923 31.823 -1.201 0.000 0.999 93 V HN 1.115 nan 8.190 nan 0.000 0.426 94 S N 3.215 118.555 115.700 -0.600 0.000 2.532 94 S HA 0.860 5.330 4.470 0.000 0.000 0.301 94 S C -1.410 172.814 174.600 -0.627 0.000 1.083 94 S CA -0.676 57.296 58.200 -0.379 0.000 1.025 94 S CB 1.435 64.565 63.200 -0.117 0.000 1.056 94 S HN 0.516 nan 8.310 nan 0.000 0.494 95 Y N 0.189 120.358 120.300 -0.219 0.000 2.406 95 Y HA 0.767 5.317 4.550 0.000 0.000 0.340 95 Y C 0.607 175.946 175.900 -0.936 0.000 0.975 95 Y CA -0.333 57.355 58.100 -0.687 0.000 1.056 95 Y CB 2.593 40.676 38.460 -0.629 0.000 1.210 95 Y HN 1.298 nan 8.280 nan 0.000 0.448 96 G N 1.048 108.943 108.800 -1.509 0.000 2.377 96 G HA2 0.327 4.287 3.960 0.000 0.000 0.297 96 G HA3 0.327 4.287 3.960 0.000 0.000 0.297 96 G C -2.355 171.855 174.900 -1.150 0.000 1.547 96 G CA -1.116 43.044 45.100 -1.567 0.000 0.833 96 G HN 0.328 nan 8.290 nan 0.000 0.583 97 Y N 0.430 120.491 120.300 -0.398 0.000 2.299 97 Y HA 0.625 5.175 4.550 0.000 0.000 0.326 97 Y C 1.327 177.194 175.900 -0.053 0.000 1.164 97 Y CA 1.317 59.393 58.100 -0.040 0.000 1.234 97 Y CB 1.880 40.378 38.460 0.063 0.000 1.219 97 Y HN 1.277 nan 8.280 nan 0.000 0.497 98 G N 0.844 109.815 108.800 0.285 0.000 1.876 98 G HA2 -0.022 3.938 3.960 0.000 0.000 0.059 98 G HA3 -0.022 3.938 3.960 0.000 0.000 0.059 98 G C 1.146 176.237 174.900 0.318 0.000 0.755 98 G CA -0.001 45.290 45.100 0.318 0.000 1.092 98 G HN 0.912 nan 8.290 nan 0.000 0.322 99 G N 0.133 109.181 108.800 0.412 0.000 2.628 99 G HA2 0.017 3.977 3.960 0.000 0.000 0.217 99 G HA3 0.017 3.977 3.960 0.000 0.000 0.217 99 G C 1.618 176.689 174.900 0.285 0.000 1.240 99 G CA 2.324 47.614 45.100 0.317 0.000 0.792 99 G HN 0.652 nan 8.290 nan 0.000 0.593 100 F N 1.444 121.251 119.950 -0.238 0.000 2.419 100 F HA 0.334 4.861 4.527 0.000 0.000 0.283 100 F C 1.383 177.012 175.800 -0.285 0.000 1.044 100 F CA 0.670 58.521 58.000 -0.248 0.000 1.376 100 F CB 0.180 39.045 39.000 -0.224 0.000 1.131 100 F HN 0.261 nan 8.300 nan 0.000 0.585 101 S N -1.034 114.433 115.700 -0.389 0.000 2.566 101 S HA 0.603 5.073 4.470 0.000 0.000 0.298 101 S C -1.674 172.492 174.600 -0.723 0.000 1.083 101 S CA -0.371 57.491 58.200 -0.563 0.000 0.978 101 S CB 1.788 64.746 63.200 -0.404 0.000 1.073 101 S HN 0.094 nan 8.310 nan 0.000 0.491 102 Y N 0.592 120.752 120.300 -0.233 0.000 2.329 102 Y HA 0.436 4.986 4.550 0.000 0.000 0.328 102 Y C -0.790 175.001 175.900 -0.181 0.000 0.992 102 Y CA -0.922 57.089 58.100 -0.150 0.000 1.151 102 Y CB 1.143 39.493 38.460 -0.184 0.000 1.150 102 Y HN 0.802 nan 8.280 nan 0.000 0.450 103 W N 4.649 125.884 121.300 -0.109 0.000 2.361 103 W HA 0.543 5.203 4.660 0.000 0.000 0.309 103 W C 0.438 176.922 176.519 -0.059 0.000 1.122 103 W CA -0.704 56.544 57.345 -0.162 0.000 1.208 103 W CB 1.516 30.848 29.460 -0.214 0.000 1.246 103 W HN 0.740 nan 8.180 nan 0.000 0.490 104 G N 3.140 112.029 108.800 0.149 0.000 2.518 104 G HA2 -0.104 3.856 3.960 0.000 0.000 0.284 104 G HA3 -0.104 3.856 3.960 0.000 0.000 0.284 104 G C 0.415 175.563 174.900 0.413 0.000 1.362 104 G CA 0.054 45.296 45.100 0.236 0.000 1.065 104 G HN 0.679 nan 8.290 nan 0.000 0.561 105 Q N -0.823 119.170 119.800 0.322 0.000 2.339 105 Q HA 0.335 4.675 4.340 0.000 0.000 0.205 105 Q C 1.165 177.373 176.000 0.346 0.000 0.925 105 Q CA 0.467 56.447 55.803 0.295 0.000 0.898 105 Q CB 0.469 29.301 28.738 0.156 0.000 1.013 105 Q HN 1.073 nan 8.270 nan 0.000 0.504 106 G N 0.658 109.618 108.800 0.265 0.000 2.699 106 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 106 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 106 G C -0.758 174.103 174.900 -0.066 0.000 1.301 106 G CA -0.290 44.717 45.100 -0.156 0.000 0.816 106 G HN 0.038 nan 8.290 nan 0.000 0.595 107 T N 0.125 114.619 114.554 -0.100 0.000 3.109 107 T HA 0.516 4.866 4.350 0.000 0.000 0.311 107 T C -0.595 174.086 174.700 -0.032 0.000 1.011 107 T CA -0.396 61.687 62.100 -0.027 0.000 1.026 107 T CB 1.081 69.955 68.868 0.011 0.000 1.047 107 T HN 1.361 nan 8.240 nan 0.000 0.448 108 L N 6.281 127.487 121.223 -0.028 0.000 2.319 108 L HA 0.615 4.955 4.340 0.000 0.000 0.280 108 L C -0.646 176.197 176.870 -0.046 0.000 1.099 108 L CA 0.149 54.984 54.840 -0.008 0.000 0.828 108 L CB 0.907 42.965 42.059 -0.001 0.000 1.150 108 L HN 0.473 nan 8.230 nan 0.000 0.442 109 V N 4.502 124.385 119.914 -0.050 0.000 2.334 109 V HA 0.408 4.528 4.120 0.000 0.000 0.281 109 V C -0.108 175.957 176.094 -0.049 0.000 1.016 109 V CA -0.480 61.733 62.300 -0.145 0.000 0.832 109 V CB 1.450 33.014 31.823 -0.432 0.000 0.999 109 V HN 0.837 nan 8.190 nan 0.000 0.439 110 T N 4.791 119.317 114.554 -0.047 0.000 2.821 110 T HA 0.457 4.807 4.350 0.000 0.000 0.307 110 T C -0.209 174.474 174.700 -0.028 0.000 1.034 110 T CA -0.373 61.716 62.100 -0.018 0.000 0.953 110 T CB 1.186 70.047 68.868 -0.011 0.000 0.968 110 T HN 0.319 nan 8.240 nan 0.000 0.462 111 V N 3.828 123.731 119.914 -0.017 0.000 2.407 111 V HA 0.820 4.940 4.120 0.000 0.000 0.278 111 V C 0.296 176.384 176.094 -0.010 0.000 1.037 111 V CA -0.511 61.776 62.300 -0.021 0.000 0.900 111 V CB 0.419 32.232 31.823 -0.017 0.000 0.983 111 V HN 1.134 nan 8.190 nan 0.000 0.459 112 S N 0.000 115.691 115.700 -0.014 0.000 2.498 112 S HA 0.000 4.470 4.470 0.000 0.000 0.327 112 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 112 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517