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 1w2i_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIVRAHLKIY GRVQGVGFRW SMQREARKLG VNGWVRNLPD GSVEAVLEGD DATA SEQUENCE EERVEALIGW AHQGPPLARV TRVEVKWEQP KGEKGFRIVG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 I N 1.835 122.417 120.570 0.021 0.000 2.441 3 I HA 0.452 4.622 4.170 -0.000 0.000 0.287 3 I C 0.521 176.672 176.117 0.057 0.000 1.049 3 I CA 0.051 61.376 61.300 0.041 0.000 1.381 3 I CB 0.486 38.510 38.000 0.041 0.000 1.409 3 I HN 0.800 nan 8.210 nan 0.000 0.523 4 V N 4.729 124.702 119.914 0.098 0.000 3.102 4 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 4 V C -0.488 175.741 176.094 0.225 0.000 1.135 4 V CA -1.114 61.289 62.300 0.170 0.000 1.022 4 V CB 2.571 34.508 31.823 0.189 0.000 1.056 4 V HN 0.845 nan 8.190 nan 0.000 0.436 5 R N 1.473 122.154 120.500 0.301 0.000 2.502 5 R HA 0.797 5.137 4.340 -0.000 0.000 0.298 5 R C -0.944 175.448 176.300 0.152 0.000 1.018 5 R CA -0.114 56.093 56.100 0.178 0.000 0.899 5 R CB 1.681 32.043 30.300 0.102 0.000 1.181 5 R HN 1.322 nan 8.270 nan 0.000 0.444 6 A N 3.907 126.672 122.820 -0.091 0.000 2.318 6 A HA 0.317 4.637 4.320 -0.000 0.000 0.324 6 A C -1.388 176.029 177.584 -0.278 0.000 1.170 6 A CA -0.602 51.146 52.037 -0.481 0.000 0.810 6 A CB 0.717 19.247 19.000 -0.783 0.000 1.198 6 A HN 0.914 nan 8.150 nan 0.000 0.484 7 H N 2.907 121.756 119.070 -0.368 0.000 2.541 7 H HA 0.632 5.187 4.556 -0.000 0.000 0.316 7 H C -1.151 174.014 175.328 -0.272 0.000 1.043 7 H CA -0.653 55.222 56.048 -0.288 0.000 1.232 7 H CB 0.572 30.223 29.762 -0.184 0.000 1.406 7 H HN 0.586 nan 8.280 nan 0.000 0.469 8 L N 4.856 126.075 121.223 -0.008 0.000 2.334 8 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 8 L C -0.525 176.294 176.870 -0.085 0.000 1.013 8 L CA -1.130 53.654 54.840 -0.093 0.000 0.816 8 L CB 1.732 43.733 42.059 -0.095 0.000 1.278 8 L HN 0.510 nan 8.230 nan 0.000 0.431 9 K N 4.086 124.414 120.400 -0.120 0.000 2.376 9 K HA 0.623 4.943 4.320 -0.000 0.000 0.257 9 K C -1.027 175.397 176.600 -0.294 0.000 0.939 9 K CA -0.337 55.822 56.287 -0.212 0.000 0.809 9 K CB 2.620 35.049 32.500 -0.119 0.000 1.121 9 K HN 0.485 nan 8.250 nan 0.000 0.425 10 I N 3.585 123.846 120.570 -0.516 0.000 2.436 10 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 10 I C -0.883 174.856 176.117 -0.630 0.000 1.010 10 I CA -0.986 60.054 61.300 -0.434 0.000 1.098 10 I CB 1.001 38.757 38.000 -0.407 0.000 1.266 10 I HN 0.414 nan 8.210 nan 0.000 0.434 11 Y N 3.581 123.768 120.300 -0.188 0.000 2.562 11 Y HA 0.878 5.428 4.550 -0.000 0.000 0.343 11 Y C 0.781 176.594 175.900 -0.146 0.000 1.025 11 Y CA -0.372 57.638 58.100 -0.151 0.000 1.082 11 Y CB 2.191 40.592 38.460 -0.097 0.000 1.264 11 Y HN 0.767 nan 8.280 nan 0.000 0.478 12 G N 0.929 109.751 108.800 0.036 0.000 2.236 12 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.231 12 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.231 12 G C -1.357 173.518 174.900 -0.042 0.000 1.334 12 G CA -1.218 43.880 45.100 -0.003 0.000 1.137 12 G HN 0.638 nan 8.290 nan 0.000 0.482 13 R N 0.708 121.185 120.500 -0.038 0.000 2.429 13 R HA 0.441 4.781 4.340 -0.000 0.000 0.302 13 R C 0.996 177.256 176.300 -0.067 0.000 1.268 13 R CA 0.549 56.624 56.100 -0.040 0.000 1.090 13 R CB -0.077 30.215 30.300 -0.013 0.000 1.102 13 R HN 1.174 nan 8.270 nan 0.000 0.522 14 V N 0.001 119.831 119.914 -0.140 0.000 3.382 14 V HA 0.266 4.386 4.120 -0.000 0.000 0.296 14 V C 0.034 175.993 176.094 -0.225 0.000 1.529 14 V CA -0.307 61.824 62.300 -0.282 0.000 1.048 14 V CB 0.293 31.762 31.823 -0.591 0.000 0.878 14 V HN 0.486 nan 8.190 nan 0.000 0.442 15 Q N 0.630 120.352 119.800 -0.131 0.000 2.348 15 Q HA 0.655 4.995 4.340 -0.000 0.000 0.271 15 Q C 0.885 176.845 176.000 -0.066 0.000 1.067 15 Q CA -0.436 55.304 55.803 -0.104 0.000 0.839 15 Q CB 1.844 30.521 28.738 -0.101 0.000 1.354 15 Q HN 0.630 nan 8.270 nan 0.000 0.447 16 G N 0.327 109.076 108.800 -0.085 0.000 2.153 16 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 16 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 16 G C 0.369 175.252 174.900 -0.028 0.000 0.994 16 G CA 0.681 45.745 45.100 -0.059 0.000 0.698 16 G HN 0.765 nan 8.290 nan 0.000 0.521 17 V N -3.946 115.953 119.914 -0.025 0.000 3.252 17 V HA 0.690 4.810 4.120 -0.000 0.000 0.320 17 V C 1.603 177.728 176.094 0.052 0.000 1.459 17 V CA 0.867 63.190 62.300 0.037 0.000 1.095 17 V CB 0.090 31.957 31.823 0.073 0.000 0.997 17 V HN 2.112 nan 8.190 nan 0.000 0.469 18 G N 0.499 109.255 108.800 -0.072 0.000 2.160 18 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.251 18 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.251 18 G C 0.311 175.223 174.900 0.020 0.000 1.008 18 G CA 0.685 45.752 45.100 -0.056 0.000 0.724 18 G HN 0.637 nan 8.290 nan 0.000 0.514 19 F N 0.667 120.554 119.950 -0.106 0.000 2.146 19 F HA 0.045 4.573 4.527 0.000 0.000 0.298 19 F C 2.732 178.569 175.800 0.062 0.000 1.096 19 F CA 2.234 60.250 58.000 0.027 0.000 1.275 19 F CB -0.082 38.900 39.000 -0.030 0.000 1.008 19 F HN 0.250 nan 8.300 nan 0.000 0.480 20 R N -0.924 119.649 120.500 0.123 0.000 2.075 20 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 20 R C 2.176 178.563 176.300 0.145 0.000 1.126 20 R CA 1.682 57.852 56.100 0.118 0.000 0.963 20 R CB -0.777 29.511 30.300 -0.019 0.000 0.858 20 R HN 0.318 nan 8.270 nan 0.000 0.435 21 W N 1.142 122.516 121.300 0.124 0.000 2.358 21 W HA -0.118 4.542 4.660 -0.000 0.000 0.303 21 W C 2.575 179.087 176.519 -0.011 0.000 1.208 21 W CA 1.336 58.717 57.345 0.060 0.000 1.274 21 W CB -1.357 28.134 29.460 0.052 0.000 1.138 21 W HN 0.201 nan 8.180 nan 0.000 0.515 22 S N -0.176 115.634 115.700 0.183 0.000 2.387 22 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 22 S C 1.945 176.326 174.600 -0.365 0.000 1.026 22 S CA 1.309 59.511 58.200 0.003 0.000 0.972 22 S CB -0.916 62.388 63.200 0.173 0.000 0.814 22 S HN 0.243 nan 8.310 nan 0.000 0.477 23 M N 1.349 120.786 119.600 -0.272 0.000 2.117 23 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 23 M C 2.628 178.613 176.300 -0.525 0.000 1.065 23 M CA 1.964 56.962 55.300 -0.503 0.000 1.114 23 M CB -0.304 32.304 32.600 0.013 0.000 1.361 23 M HN 0.545 nan 8.290 nan 0.000 0.408 24 Q N 0.184 119.875 119.800 -0.181 0.000 2.084 24 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 24 Q C 2.181 178.046 176.000 -0.225 0.000 0.978 24 Q CA 1.916 57.654 55.803 -0.108 0.000 0.844 24 Q CB -0.275 28.600 28.738 0.228 0.000 0.898 24 Q HN 0.545 nan 8.270 nan 0.000 0.426 25 R N -0.097 120.284 120.500 -0.198 0.000 2.083 25 R HA -0.168 4.171 4.340 -0.000 0.000 0.237 25 R C 1.871 177.969 176.300 -0.337 0.000 1.137 25 R CA 1.711 57.687 56.100 -0.208 0.000 0.951 25 R CB -0.062 30.142 30.300 -0.159 0.000 0.851 25 R HN 0.302 nan 8.270 nan 0.000 0.434 26 E N 0.403 120.267 120.200 -0.560 0.000 2.072 26 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 26 E C 1.935 178.231 176.600 -0.508 0.000 0.985 26 E CA 1.162 57.179 56.400 -0.639 0.000 0.801 26 E CB -0.305 28.704 29.700 -1.152 0.000 0.750 26 E HN 0.471 nan 8.360 nan 0.000 0.452 27 A N 1.741 124.188 122.820 -0.620 0.000 1.883 27 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 27 A C 2.215 179.611 177.584 -0.314 0.000 1.186 27 A CA 1.675 53.358 52.037 -0.590 0.000 0.624 27 A CB -0.492 17.738 19.000 -1.283 0.000 0.822 27 A HN 0.123 nan 8.150 nan 0.000 0.444 28 R N -0.629 119.723 120.500 -0.248 0.000 2.092 28 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 28 R C 2.362 178.597 176.300 -0.109 0.000 1.119 28 R CA 1.424 57.456 56.100 -0.113 0.000 0.970 28 R CB -0.266 29.996 30.300 -0.064 0.000 0.864 28 R HN 0.638 nan 8.270 nan 0.000 0.440 29 K N 1.206 121.517 120.400 -0.149 0.000 2.063 29 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 29 K C 1.738 178.276 176.600 -0.103 0.000 1.048 29 K CA 1.346 57.559 56.287 -0.123 0.000 0.928 29 K CB -0.006 32.403 32.500 -0.153 0.000 0.713 29 K HN 0.151 nan 8.250 nan 0.000 0.442 30 L N -0.484 120.662 121.223 -0.129 0.000 2.509 30 L HA 0.134 4.473 4.340 -0.000 0.000 0.222 30 L C 1.028 177.863 176.870 -0.059 0.000 1.123 30 L CA 0.466 55.251 54.840 -0.092 0.000 0.856 30 L CB 0.164 42.157 42.059 -0.110 0.000 0.985 30 L HN 0.587 nan 8.230 nan 0.000 0.456 31 G N 0.685 109.451 108.800 -0.057 0.000 2.182 31 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 31 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 31 G C 0.005 174.905 174.900 -0.001 0.000 1.042 31 G CA 0.026 45.114 45.100 -0.020 0.000 0.775 31 G HN 0.094 nan 8.290 nan 0.000 0.501 32 V N 1.152 121.053 119.914 -0.021 0.000 2.509 32 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 32 V C 0.476 176.656 176.094 0.142 0.000 1.047 32 V CA -0.963 61.352 62.300 0.026 0.000 0.952 32 V CB 1.487 33.288 31.823 -0.035 0.000 0.988 32 V HN 0.414 nan 8.190 nan 0.000 0.469 33 N N 2.390 121.199 118.700 0.181 0.000 2.477 33 N HA 0.794 5.534 4.740 -0.000 0.000 0.284 33 N C 0.315 175.963 175.510 0.230 0.000 1.182 33 N CA 0.455 53.637 53.050 0.219 0.000 0.949 33 N CB 2.180 40.734 38.487 0.110 0.000 1.204 33 N HN 0.983 nan 8.380 nan 0.000 0.526 34 G N -0.383 108.447 108.800 0.050 0.000 2.225 34 G HA2 0.012 3.972 3.960 -0.000 0.000 0.203 34 G HA3 0.012 3.972 3.960 -0.000 0.000 0.203 34 G C -2.060 172.442 174.900 -0.664 0.000 1.335 34 G CA -0.409 44.552 45.100 -0.232 0.000 1.183 34 G HN 0.649 nan 8.290 nan 0.000 0.488 35 W N -1.795 118.961 121.300 -0.908 0.000 3.059 35 W HA 0.756 5.416 4.660 -0.000 0.000 0.329 35 W C -1.681 174.537 176.519 -0.502 0.000 1.246 35 W CA -0.489 56.310 57.345 -0.909 0.000 1.190 35 W CB 0.999 30.203 29.460 -0.426 0.000 1.423 35 W HN 1.247 nan 8.180 nan 0.000 0.571 36 V N 2.311 122.317 119.914 0.153 0.000 2.971 36 V HA 0.827 4.947 4.120 -0.000 0.000 0.309 36 V C -1.016 175.273 176.094 0.324 0.000 1.130 36 V CA -0.889 61.591 62.300 0.301 0.000 0.964 36 V CB 2.314 34.361 31.823 0.373 0.000 1.029 36 V HN 0.793 nan 8.190 nan 0.000 0.427 37 R N 3.215 123.882 120.500 0.279 0.000 2.680 37 R HA 0.519 4.859 4.340 -0.000 0.000 0.269 37 R C -1.176 175.165 176.300 0.069 0.000 1.026 37 R CA -0.808 55.382 56.100 0.149 0.000 0.889 37 R CB 1.418 31.785 30.300 0.112 0.000 1.241 37 R HN 0.665 nan 8.270 nan 0.000 0.463 38 N N 1.197 119.902 118.700 0.009 0.000 2.530 38 N HA 0.248 4.988 4.740 -0.000 0.000 0.273 38 N C -0.712 174.780 175.510 -0.030 0.000 1.173 38 N CA -0.323 52.704 53.050 -0.038 0.000 0.967 38 N CB 0.881 39.337 38.487 -0.052 0.000 1.109 38 N HN 0.233 nan 8.380 nan 0.000 0.453 39 L N 2.817 124.009 121.223 -0.053 0.000 2.330 39 L HA 0.384 4.724 4.340 -0.000 0.000 0.271 39 L C -1.378 175.469 176.870 -0.039 0.000 1.013 39 L CA -1.915 52.902 54.840 -0.038 0.000 0.816 39 L CB 1.901 43.934 42.059 -0.043 0.000 1.287 39 L HN 0.423 nan 8.230 nan 0.000 0.435 40 P HA -0.158 nan 4.420 nan 0.000 0.222 40 P C 0.495 177.786 177.300 -0.015 0.000 1.147 40 P CA 0.992 64.081 63.100 -0.019 0.000 0.790 40 P CB -0.036 31.657 31.700 -0.012 0.000 0.780 41 D N -1.288 119.105 120.400 -0.011 0.000 2.349 41 D HA 0.068 4.707 4.640 -0.000 0.000 0.224 41 D C 1.424 177.722 176.300 -0.002 0.000 1.029 41 D CA 0.588 54.590 54.000 0.004 0.000 0.879 41 D CB -0.812 40.007 40.800 0.031 0.000 0.906 41 D HN 0.257 nan 8.370 nan 0.000 0.528 42 G N -0.120 108.658 108.800 -0.037 0.000 2.176 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.232 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.232 42 G C 0.397 175.227 174.900 -0.117 0.000 0.986 42 G CA 0.354 45.420 45.100 -0.056 0.000 0.643 42 G HN 0.815 nan 8.290 nan 0.000 0.522 43 S N -1.006 114.594 115.700 -0.166 0.000 2.707 43 S HA 0.818 5.287 4.470 -0.000 0.000 0.276 43 S C -0.057 174.353 174.600 -0.317 0.000 1.179 43 S CA -0.232 57.751 58.200 -0.363 0.000 0.992 43 S CB 2.617 65.433 63.200 -0.639 0.000 1.030 43 S HN 1.017 nan 8.310 nan 0.000 0.554 44 V N 1.087 120.758 119.914 -0.405 0.000 2.604 44 V HA 0.542 4.662 4.120 -0.000 0.000 0.305 44 V C -0.208 175.762 176.094 -0.207 0.000 1.043 44 V CA -0.640 61.493 62.300 -0.277 0.000 0.888 44 V CB 1.441 33.031 31.823 -0.388 0.000 0.995 44 V HN 1.007 nan 8.190 nan 0.000 0.429 45 E N 2.851 123.025 120.200 -0.043 0.000 2.195 45 E HA 0.809 5.159 4.350 -0.000 0.000 0.271 45 E C -0.875 175.752 176.600 0.045 0.000 0.923 45 E CA -0.566 55.858 56.400 0.040 0.000 0.790 45 E CB 1.987 31.803 29.700 0.194 0.000 1.155 45 E HN 0.886 nan 8.360 nan 0.000 0.402 46 A N 2.977 125.722 122.820 -0.124 0.000 2.549 46 A HA 0.563 4.883 4.320 -0.000 0.000 0.297 46 A C -1.591 175.587 177.584 -0.676 0.000 1.061 46 A CA -0.610 51.215 52.037 -0.353 0.000 0.690 46 A CB 1.895 20.877 19.000 -0.030 0.000 1.287 46 A HN 0.374 nan 8.150 nan 0.000 0.402 47 V N 2.070 121.297 119.914 -1.146 0.000 2.448 47 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 47 V C -1.172 174.654 176.094 -0.447 0.000 1.025 47 V CA -0.363 61.386 62.300 -0.920 0.000 0.859 47 V CB 1.262 32.278 31.823 -1.344 0.000 0.988 47 V HN 0.692 nan 8.190 nan 0.000 0.431 48 L N 4.866 125.970 121.223 -0.198 0.000 2.349 48 L HA 0.643 4.983 4.340 -0.000 0.000 0.278 48 L C -0.281 176.592 176.870 0.006 0.000 0.996 48 L CA 0.004 54.843 54.840 -0.001 0.000 0.825 48 L CB 1.700 43.772 42.059 0.021 0.000 1.243 48 L HN 0.714 nan 8.230 nan 0.000 0.412 49 E N 1.818 122.048 120.200 0.051 0.000 2.275 49 E HA 0.759 5.109 4.350 -0.000 0.000 0.270 49 E C -0.596 176.050 176.600 0.077 0.000 0.882 49 E CA -0.450 55.988 56.400 0.062 0.000 0.758 49 E CB 2.092 31.814 29.700 0.036 0.000 1.195 49 E HN 0.718 nan 8.360 nan 0.000 0.419 50 G N 3.123 111.972 108.800 0.081 0.000 2.345 50 G HA2 0.008 3.968 3.960 -0.000 0.000 0.285 50 G HA3 0.008 3.968 3.960 -0.000 0.000 0.285 50 G C -1.361 173.578 174.900 0.065 0.000 1.297 50 G CA -0.571 44.569 45.100 0.066 0.000 0.875 50 G HN 0.655 nan 8.290 nan 0.000 0.506 51 D N 0.206 120.635 120.400 0.048 0.000 2.533 51 D HA 0.195 4.835 4.640 -0.000 0.000 0.236 51 D C 1.855 178.186 176.300 0.052 0.000 1.137 51 D CA 0.911 54.935 54.000 0.040 0.000 0.867 51 D CB 0.748 41.564 40.800 0.027 0.000 1.170 51 D HN 0.593 nan 8.370 nan 0.000 0.474 52 E N 2.667 122.894 120.200 0.044 0.000 2.153 52 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 52 E C 1.171 177.806 176.600 0.059 0.000 0.988 52 E CA 1.047 57.479 56.400 0.055 0.000 0.811 52 E CB -0.181 29.518 29.700 -0.001 0.000 0.746 52 E HN 0.677 nan 8.360 nan 0.000 0.466 53 E N 0.739 120.961 120.200 0.037 0.000 2.106 53 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 53 E C 2.248 178.875 176.600 0.045 0.000 0.984 53 E CA 0.898 57.321 56.400 0.037 0.000 0.806 53 E CB 0.012 29.725 29.700 0.022 0.000 0.750 53 E HN 0.293 nan 8.360 nan 0.000 0.458 54 R N 0.192 120.716 120.500 0.040 0.000 2.073 54 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 54 R C 2.454 178.780 176.300 0.045 0.000 1.120 54 R CA 0.815 56.932 56.100 0.028 0.000 0.967 54 R CB -0.274 30.034 30.300 0.014 0.000 0.862 54 R HN 0.004 nan 8.270 nan 0.000 0.436 55 V N 1.606 121.567 119.914 0.078 0.000 2.295 55 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 55 V C 1.991 178.172 176.094 0.144 0.000 1.049 55 V CA 1.890 64.259 62.300 0.114 0.000 1.024 55 V CB -0.439 31.492 31.823 0.179 0.000 0.648 55 V HN 0.344 nan 8.190 nan 0.000 0.447 56 E N 0.213 120.509 120.200 0.159 0.000 2.085 56 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 56 E C 2.317 178.998 176.600 0.134 0.000 0.994 56 E CA 1.332 57.832 56.400 0.166 0.000 0.801 56 E CB -0.360 29.421 29.700 0.135 0.000 0.743 56 E HN 0.612 nan 8.360 nan 0.000 0.453 57 A N 1.035 123.914 122.820 0.098 0.000 1.902 57 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 57 A C 2.147 179.808 177.584 0.128 0.000 1.181 57 A CA 1.082 53.175 52.037 0.093 0.000 0.623 57 A CB -0.459 18.572 19.000 0.051 0.000 0.818 57 A HN 0.221 nan 8.150 nan 0.000 0.443 58 L N -0.165 121.115 121.223 0.095 0.000 2.109 58 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 58 L C 2.196 179.201 176.870 0.225 0.000 1.086 58 L CA 1.449 56.354 54.840 0.108 0.000 0.760 58 L CB -0.377 41.667 42.059 -0.024 0.000 0.910 58 L HN 0.431 nan 8.230 nan 0.000 0.437 59 I N -0.687 119.991 120.570 0.181 0.000 2.226 59 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 59 I C 2.441 178.712 176.117 0.255 0.000 1.100 59 I CA 1.356 62.773 61.300 0.194 0.000 1.374 59 I CB -1.089 37.017 38.000 0.177 0.000 1.057 59 I HN 0.409 nan 8.210 nan 0.000 0.413 60 G N 0.044 108.983 108.800 0.232 0.000 2.418 60 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 60 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 60 G C 1.434 176.451 174.900 0.196 0.000 1.158 60 G CA 0.562 45.789 45.100 0.212 0.000 0.771 60 G HN 0.553 nan 8.290 nan 0.000 0.545 61 W N 1.902 123.231 121.300 0.049 0.000 2.325 61 W HA -0.030 4.630 4.660 -0.000 0.000 0.299 61 W C 2.600 179.117 176.519 -0.003 0.000 1.215 61 W CA 2.199 59.545 57.345 0.001 0.000 1.244 61 W CB -0.100 29.327 29.460 -0.055 0.000 1.140 61 W HN 0.234 nan 8.180 nan 0.000 0.523 62 A N -0.943 121.894 122.820 0.028 0.000 2.070 62 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 62 A C 1.714 179.140 177.584 -0.263 0.000 1.159 62 A CA 1.600 53.534 52.037 -0.171 0.000 0.656 62 A CB -1.123 17.972 19.000 0.158 0.000 0.800 62 A HN 0.575 nan 8.150 nan 0.000 0.453 63 H N -1.859 117.129 119.070 -0.136 0.000 2.529 63 H HA -0.013 4.543 4.556 -0.000 0.000 0.277 63 H C 2.134 177.359 175.328 -0.171 0.000 0.999 63 H CA 1.604 57.594 56.048 -0.096 0.000 1.256 63 H CB 0.316 30.052 29.762 -0.044 0.000 1.402 63 H HN 0.645 nan 8.280 nan 0.000 0.566 64 Q N 0.449 120.101 119.800 -0.247 0.000 2.159 64 Q HA 0.172 4.512 4.340 -0.000 0.000 0.194 64 Q C 0.829 176.552 176.000 -0.462 0.000 0.968 64 Q CA 1.042 56.662 55.803 -0.306 0.000 0.837 64 Q CB 0.248 28.798 28.738 -0.313 0.000 0.920 64 Q HN 0.476 nan 8.270 nan 0.000 0.485 65 G N 0.474 108.645 108.800 -1.048 0.000 2.750 65 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.228 65 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.228 65 G C -2.349 172.238 174.900 -0.522 0.000 1.367 65 G CA -0.315 44.101 45.100 -1.139 0.000 0.871 65 G HN 0.402 nan 8.290 nan 0.000 0.560 66 P HA 0.247 nan 4.420 nan 0.000 0.273 66 P C -1.897 175.402 177.300 -0.001 0.000 1.250 66 P CA -0.721 62.387 63.100 0.014 0.000 0.793 66 P CB 0.178 31.925 31.700 0.079 0.000 1.011 67 P HA -0.088 nan 4.420 nan 0.000 0.216 67 P C 1.418 178.731 177.300 0.022 0.000 1.150 67 P CA 1.596 64.710 63.100 0.024 0.000 0.843 67 P CB -0.148 31.575 31.700 0.039 0.000 0.787 68 L N -2.491 118.754 121.223 0.037 0.000 2.558 68 L HA 0.173 4.513 4.340 -0.000 0.000 0.225 68 L C 1.162 178.054 176.870 0.038 0.000 1.128 68 L CA -0.463 54.399 54.840 0.036 0.000 0.868 68 L CB -0.611 41.474 42.059 0.043 0.000 1.006 68 L HN -0.134 nan 8.230 nan 0.000 0.454 69 A N 1.148 123.999 122.820 0.051 0.000 2.462 69 A HA 0.393 4.713 4.320 -0.000 0.000 0.243 69 A C 0.164 177.765 177.584 0.029 0.000 1.076 69 A CA 0.106 52.188 52.037 0.076 0.000 0.773 69 A CB 0.136 19.241 19.000 0.175 0.000 1.010 69 A HN 0.323 nan 8.150 nan 0.000 0.493 70 R N 1.901 122.412 120.500 0.019 0.000 2.467 70 R HA 0.389 4.729 4.340 -0.000 0.000 0.299 70 R C -1.643 174.656 176.300 -0.003 0.000 1.120 70 R CA -0.485 55.619 56.100 0.006 0.000 0.940 70 R CB 1.796 32.098 30.300 0.004 0.000 1.161 70 R HN 0.466 nan 8.270 nan 0.000 0.506 71 V N 3.020 122.935 119.914 0.002 0.000 2.385 71 V HA 0.078 4.198 4.120 -0.000 0.000 0.269 71 V C 1.485 177.601 176.094 0.036 0.000 1.043 71 V CA -0.013 62.279 62.300 -0.013 0.000 0.906 71 V CB 1.220 33.017 31.823 -0.044 0.000 0.995 71 V HN 0.851 nan 8.190 nan 0.000 0.467 72 T N 2.526 117.104 114.554 0.039 0.000 3.044 72 T HA 0.150 4.500 4.350 -0.000 0.000 0.255 72 T C 0.632 175.379 174.700 0.079 0.000 1.073 72 T CA 0.128 62.259 62.100 0.052 0.000 1.125 72 T CB 0.173 69.059 68.868 0.030 0.000 0.908 72 T HN 0.711 nan 8.240 nan 0.000 0.480 73 R N -0.731 119.833 120.500 0.107 0.000 2.664 73 R HA 0.660 5.000 4.340 -0.000 0.000 0.266 73 R C -2.524 173.865 176.300 0.148 0.000 1.046 73 R CA -0.995 55.189 56.100 0.140 0.000 0.885 73 R CB 1.469 31.807 30.300 0.064 0.000 1.254 73 R HN -0.003 nan 8.270 nan 0.000 0.465 74 V N 1.771 121.777 119.914 0.152 0.000 2.483 74 V HA 0.342 4.462 4.120 -0.000 0.000 0.297 74 V C -0.503 175.654 176.094 0.104 0.000 1.027 74 V CA -0.722 61.615 62.300 0.062 0.000 0.855 74 V CB 1.691 33.460 31.823 -0.089 0.000 0.995 74 V HN 0.755 nan 8.190 nan 0.000 0.424 75 E N 2.736 122.995 120.200 0.098 0.000 2.249 75 E HA 0.609 4.959 4.350 -0.000 0.000 0.280 75 E C -0.997 175.579 176.600 -0.040 0.000 1.016 75 E CA -0.380 56.048 56.400 0.047 0.000 0.830 75 E CB 2.582 32.331 29.700 0.083 0.000 1.081 75 E HN 0.416 nan 8.360 nan 0.000 0.395 76 V N 3.195 123.064 119.914 -0.076 0.000 2.709 76 V HA 0.439 4.559 4.120 -0.000 0.000 0.308 76 V C -1.370 174.594 176.094 -0.218 0.000 1.062 76 V CA -0.610 61.565 62.300 -0.208 0.000 0.901 76 V CB 1.773 33.438 31.823 -0.263 0.000 1.003 76 V HN 0.619 nan 8.190 nan 0.000 0.425 77 K N 5.768 125.994 120.400 -0.290 0.000 2.426 77 K HA 0.455 4.775 4.320 -0.000 0.000 0.254 77 K C -1.724 174.730 176.600 -0.243 0.000 0.936 77 K CA -0.608 55.575 56.287 -0.173 0.000 0.801 77 K CB 1.340 33.783 32.500 -0.096 0.000 1.139 77 K HN 0.713 nan 8.250 nan 0.000 0.424 78 W N 3.051 124.379 121.300 0.047 0.000 2.315 78 W HA 0.296 4.956 4.660 -0.000 0.000 0.316 78 W C 0.165 176.713 176.519 0.049 0.000 1.211 78 W CA -0.260 57.112 57.345 0.046 0.000 1.201 78 W CB 1.042 30.523 29.460 0.035 0.000 1.184 78 W HN 0.475 nan 8.180 nan 0.000 0.544 79 E N 0.732 121.095 120.200 0.272 0.000 2.410 79 E HA 0.201 4.551 4.350 -0.000 0.000 0.269 79 E C -1.157 175.535 176.600 0.154 0.000 0.937 79 E CA -1.512 54.990 56.400 0.171 0.000 0.793 79 E CB 1.553 31.326 29.700 0.121 0.000 1.314 79 E HN 0.221 nan 8.360 nan 0.000 0.447 80 Q N 1.939 121.804 119.800 0.109 0.000 2.297 80 Q HA 0.170 4.510 4.340 -0.000 0.000 0.267 80 Q C -2.480 173.566 176.000 0.077 0.000 1.006 80 Q CA -1.444 54.411 55.803 0.086 0.000 0.896 80 Q CB 0.561 29.339 28.738 0.066 0.000 1.186 80 Q HN 0.009 nan 8.270 nan 0.000 0.392 81 P HA -0.035 nan 4.420 nan 0.000 0.264 81 P C -0.692 176.638 177.300 0.050 0.000 1.183 81 P CA 0.330 63.467 63.100 0.063 0.000 0.763 81 P CB 0.596 32.333 31.700 0.061 0.000 0.807 82 K N 1.700 122.128 120.400 0.046 0.000 2.360 82 K HA 0.246 4.566 4.320 -0.000 0.000 0.196 82 K C 0.868 177.492 176.600 0.039 0.000 1.049 82 K CA 0.442 56.755 56.287 0.043 0.000 1.049 82 K CB 0.311 32.839 32.500 0.047 0.000 0.881 82 K HN 0.763 nan 8.250 nan 0.000 0.542 83 G N 2.714 111.538 108.800 0.040 0.000 2.288 83 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.205 83 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.205 83 G C -0.557 174.367 174.900 0.040 0.000 1.071 83 G CA -0.494 44.628 45.100 0.037 0.000 0.788 83 G HN 0.090 nan 8.290 nan 0.000 0.491 84 E N 0.135 120.363 120.200 0.046 0.000 2.415 84 E HA 0.304 4.654 4.350 -0.000 0.000 0.262 84 E C 0.361 176.992 176.600 0.052 0.000 1.038 84 E CA 0.353 56.785 56.400 0.053 0.000 0.921 84 E CB 1.307 31.038 29.700 0.051 0.000 0.950 84 E HN 0.515 nan 8.360 nan 0.000 0.438 85 K N 0.837 121.268 120.400 0.052 0.000 2.601 85 K HA 0.434 4.754 4.320 -0.000 0.000 0.249 85 K C -0.360 176.275 176.600 0.060 0.000 0.966 85 K CA 0.078 56.396 56.287 0.051 0.000 0.827 85 K CB 1.184 33.707 32.500 0.038 0.000 1.178 85 K HN 0.688 nan 8.250 nan 0.000 0.437 86 G N 2.820 111.668 108.800 0.080 0.000 2.781 86 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.683 86 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.683 86 G C -1.501 173.496 174.900 0.161 0.000 1.390 86 G CA -0.557 44.607 45.100 0.107 0.000 0.850 86 G HN 0.510 nan 8.290 nan 0.000 0.557 87 F N 1.695 121.667 119.950 0.037 0.000 2.507 87 F HA 0.835 5.362 4.527 0.000 0.000 0.325 87 F C 0.567 176.411 175.800 0.074 0.000 1.116 87 F CA -0.554 57.478 58.000 0.052 0.000 0.930 87 F CB 1.501 40.511 39.000 0.016 0.000 1.146 87 F HN 0.902 nan 8.300 nan 0.000 0.447 88 R N 5.444 125.846 120.500 -0.163 0.000 2.799 88 R HA 0.687 5.027 4.340 -0.000 0.000 0.270 88 R C -2.025 174.271 176.300 -0.007 0.000 1.010 88 R CA -0.955 55.152 56.100 0.011 0.000 0.916 88 R CB 1.729 32.032 30.300 0.005 0.000 1.228 88 R HN 0.637 nan 8.270 nan 0.000 0.469 89 I N 2.490 123.121 120.570 0.102 0.000 2.331 89 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 89 I C 0.955 177.103 176.117 0.051 0.000 0.998 89 I CA -0.740 60.633 61.300 0.122 0.000 1.267 89 I CB 2.030 40.145 38.000 0.192 0.000 1.386 89 I HN 0.645 nan 8.210 nan 0.000 0.476 90 V N 2.093 122.016 119.914 0.015 0.000 3.432 90 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 90 V C 0.412 176.460 176.094 -0.077 0.000 1.464 90 V CA 0.225 62.473 62.300 -0.086 0.000 1.046 90 V CB -0.044 31.616 31.823 -0.272 0.000 0.887 90 V HN 0.876 nan 8.190 nan 0.000 0.441 91 G N 0.000 108.791 108.800 -0.015 0.000 5.446 91 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 91 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 91 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 91 G HN 0.000 nan 8.290 nan 0.000 0.925