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 1v3z_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 0.000 177.593 177.584 0.014 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 3 I N 2.030 122.614 120.570 0.025 0.000 2.441 3 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 3 I C 0.288 176.443 176.117 0.063 0.000 1.049 3 I CA -0.329 60.998 61.300 0.045 0.000 1.381 3 I CB 1.168 39.194 38.000 0.043 0.000 1.409 3 I HN 0.650 nan 8.210 nan 0.000 0.523 4 V N 4.043 124.020 119.914 0.106 0.000 3.126 4 V HA 0.687 4.807 4.120 -0.000 0.000 0.314 4 V C -0.590 175.636 176.094 0.220 0.000 1.138 4 V CA -1.044 61.366 62.300 0.184 0.000 1.034 4 V CB 2.117 34.081 31.823 0.235 0.000 1.075 4 V HN 0.850 nan 8.190 nan 0.000 0.442 5 R N 1.319 121.989 120.500 0.282 0.000 2.483 5 R HA 0.793 5.133 4.340 -0.000 0.000 0.303 5 R C -0.892 175.479 176.300 0.119 0.000 0.987 5 R CA -0.134 56.062 56.100 0.159 0.000 0.881 5 R CB 1.648 32.005 30.300 0.094 0.000 1.177 5 R HN 1.300 nan 8.270 nan 0.000 0.451 6 A N 3.786 126.533 122.820 -0.123 0.000 2.304 6 A HA 0.319 4.639 4.320 -0.000 0.000 0.323 6 A C -1.376 176.032 177.584 -0.294 0.000 1.195 6 A CA -0.603 51.133 52.037 -0.501 0.000 0.826 6 A CB 0.727 19.244 19.000 -0.805 0.000 1.184 6 A HN 0.917 nan 8.150 nan 0.000 0.496 7 H N 2.711 121.556 119.070 -0.375 0.000 2.541 7 H HA 0.635 5.191 4.556 0.000 0.000 0.316 7 H C -1.128 174.042 175.328 -0.264 0.000 1.043 7 H CA -0.668 55.209 56.048 -0.286 0.000 1.232 7 H CB 0.586 30.238 29.762 -0.183 0.000 1.406 7 H HN 0.585 nan 8.280 nan 0.000 0.469 8 L N 4.974 126.219 121.223 0.037 0.000 2.334 8 L HA 0.484 4.824 4.340 -0.000 0.000 0.273 8 L C -0.486 176.381 176.870 -0.004 0.000 1.013 8 L CA -1.110 53.710 54.840 -0.033 0.000 0.816 8 L CB 1.753 43.772 42.059 -0.067 0.000 1.278 8 L HN 0.532 nan 8.230 nan 0.000 0.431 9 K N 4.160 124.532 120.400 -0.047 0.000 2.323 9 K HA 0.639 4.959 4.320 -0.000 0.000 0.259 9 K C -1.042 175.424 176.600 -0.223 0.000 0.947 9 K CA -0.432 55.771 56.287 -0.141 0.000 0.819 9 K CB 2.740 35.209 32.500 -0.052 0.000 1.109 9 K HN 0.483 nan 8.250 nan 0.000 0.429 10 I N 3.242 123.525 120.570 -0.477 0.000 2.436 10 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 10 I C -0.935 174.791 176.117 -0.650 0.000 1.010 10 I CA -0.992 60.057 61.300 -0.419 0.000 1.098 10 I CB 1.050 38.804 38.000 -0.409 0.000 1.266 10 I HN 0.441 nan 8.210 nan 0.000 0.434 11 Y N 3.397 123.582 120.300 -0.192 0.000 2.562 11 Y HA 0.870 5.420 4.550 0.000 0.000 0.343 11 Y C 0.764 176.575 175.900 -0.147 0.000 1.025 11 Y CA -0.343 57.667 58.100 -0.151 0.000 1.082 11 Y CB 2.280 40.683 38.460 -0.096 0.000 1.264 11 Y HN 0.783 nan 8.280 nan 0.000 0.478 12 G N 0.970 109.788 108.800 0.030 0.000 2.265 12 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.246 12 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.246 12 G C -1.368 173.504 174.900 -0.046 0.000 1.299 12 G CA -1.232 43.863 45.100 -0.009 0.000 1.117 12 G HN 0.624 nan 8.290 nan 0.000 0.485 13 R N 0.757 121.232 120.500 -0.041 0.000 2.612 13 R HA 0.422 4.762 4.340 -0.000 0.000 0.273 13 R C 1.072 177.330 176.300 -0.070 0.000 1.376 13 R CA 0.583 56.658 56.100 -0.042 0.000 1.171 13 R CB -0.149 30.143 30.300 -0.014 0.000 1.151 13 R HN 1.134 nan 8.270 nan 0.000 0.560 14 V N -0.113 119.716 119.914 -0.141 0.000 3.398 14 V HA 0.264 4.384 4.120 -0.000 0.000 0.298 14 V C 0.156 176.118 176.094 -0.219 0.000 1.496 14 V CA -0.282 61.854 62.300 -0.273 0.000 1.044 14 V CB 0.323 31.804 31.823 -0.570 0.000 0.880 14 V HN 0.461 nan 8.190 nan 0.000 0.443 15 Q N 0.641 120.362 119.800 -0.133 0.000 2.348 15 Q HA 0.654 4.994 4.340 -0.000 0.000 0.271 15 Q C 0.877 176.838 176.000 -0.064 0.000 1.067 15 Q CA -0.370 55.370 55.803 -0.106 0.000 0.839 15 Q CB 1.819 30.493 28.738 -0.106 0.000 1.354 15 Q HN 0.633 nan 8.270 nan 0.000 0.447 16 G N 0.258 109.011 108.800 -0.078 0.000 2.160 16 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.251 16 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.251 16 G C 0.328 175.224 174.900 -0.007 0.000 1.008 16 G CA 0.629 45.703 45.100 -0.044 0.000 0.724 16 G HN 0.764 nan 8.290 nan 0.000 0.514 17 V N -4.033 115.880 119.914 -0.001 0.000 3.252 17 V HA 0.691 4.811 4.120 -0.000 0.000 0.320 17 V C 1.604 177.752 176.094 0.091 0.000 1.459 17 V CA 0.880 63.215 62.300 0.059 0.000 1.095 17 V CB 0.090 31.961 31.823 0.080 0.000 0.997 17 V HN 2.112 nan 8.190 nan 0.000 0.469 18 G N 0.567 109.372 108.800 0.008 0.000 2.160 18 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.251 18 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.251 18 G C 0.378 175.329 174.900 0.085 0.000 1.008 18 G CA 0.720 45.855 45.100 0.057 0.000 0.724 18 G HN 0.655 nan 8.290 nan 0.000 0.514 19 F N 0.629 120.538 119.950 -0.068 0.000 2.102 19 F HA -0.037 4.491 4.527 0.000 0.000 0.298 19 F C 2.830 178.676 175.800 0.076 0.000 1.105 19 F CA 2.353 60.379 58.000 0.043 0.000 1.239 19 F CB -0.071 38.917 39.000 -0.019 0.000 0.991 19 F HN 0.240 nan 8.300 nan 0.000 0.474 20 R N -0.757 119.835 120.500 0.153 0.000 2.075 20 R HA -0.199 4.141 4.340 -0.000 0.000 0.232 20 R C 2.134 178.519 176.300 0.142 0.000 1.126 20 R CA 1.759 57.933 56.100 0.124 0.000 0.963 20 R CB -0.721 29.551 30.300 -0.048 0.000 0.858 20 R HN 0.349 nan 8.270 nan 0.000 0.435 21 W N 0.703 122.076 121.300 0.122 0.000 2.358 21 W HA -0.002 4.658 4.660 -0.000 0.000 0.303 21 W C 2.326 178.835 176.519 -0.018 0.000 1.208 21 W CA 0.468 57.848 57.345 0.058 0.000 1.274 21 W CB -1.154 28.338 29.460 0.053 0.000 1.138 21 W HN 0.061 nan 8.180 nan 0.000 0.515 22 S N 0.248 116.062 115.700 0.190 0.000 2.383 22 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 22 S C 1.871 176.250 174.600 -0.368 0.000 1.026 22 S CA 1.554 59.763 58.200 0.014 0.000 0.981 22 S CB -0.496 62.815 63.200 0.185 0.000 0.818 22 S HN 0.223 nan 8.310 nan 0.000 0.472 23 M N 1.326 120.730 119.600 -0.326 0.000 2.117 23 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 23 M C 2.352 178.305 176.300 -0.578 0.000 1.065 23 M CA 1.579 56.523 55.300 -0.593 0.000 1.114 23 M CB -0.236 32.320 32.600 -0.074 0.000 1.361 23 M HN 0.318 nan 8.290 nan 0.000 0.408 24 Q N 0.166 119.838 119.800 -0.212 0.000 2.096 24 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 24 Q C 2.157 178.013 176.000 -0.240 0.000 0.982 24 Q CA 2.020 57.744 55.803 -0.131 0.000 0.850 24 Q CB -0.260 28.607 28.738 0.215 0.000 0.901 24 Q HN 0.542 nan 8.270 nan 0.000 0.422 25 R N -0.153 120.222 120.500 -0.209 0.000 2.073 25 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 25 R C 1.964 178.058 176.300 -0.343 0.000 1.134 25 R CA 1.641 57.614 56.100 -0.211 0.000 0.952 25 R CB -0.034 30.172 30.300 -0.157 0.000 0.850 25 R HN 0.272 nan 8.270 nan 0.000 0.433 26 E N 0.303 120.160 120.200 -0.572 0.000 2.106 26 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 26 E C 1.862 178.145 176.600 -0.529 0.000 0.984 26 E CA 1.179 57.183 56.400 -0.660 0.000 0.806 26 E CB -0.220 28.755 29.700 -1.207 0.000 0.750 26 E HN 0.468 nan 8.360 nan 0.000 0.458 27 A N 1.401 123.839 122.820 -0.637 0.000 1.877 27 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 27 A C 2.208 179.601 177.584 -0.319 0.000 1.186 27 A CA 1.582 53.260 52.037 -0.599 0.000 0.620 27 A CB -0.446 17.807 19.000 -1.245 0.000 0.822 27 A HN 0.118 nan 8.150 nan 0.000 0.443 28 R N -0.621 119.726 120.500 -0.255 0.000 2.092 28 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 28 R C 2.377 178.608 176.300 -0.115 0.000 1.119 28 R CA 1.532 57.561 56.100 -0.119 0.000 0.970 28 R CB -0.257 29.998 30.300 -0.074 0.000 0.864 28 R HN 0.622 nan 8.270 nan 0.000 0.440 29 K N 1.055 121.362 120.400 -0.156 0.000 2.032 29 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 29 K C 1.781 178.316 176.600 -0.109 0.000 1.048 29 K CA 1.327 57.537 56.287 -0.127 0.000 0.927 29 K CB -0.006 32.402 32.500 -0.153 0.000 0.712 29 K HN 0.144 nan 8.250 nan 0.000 0.441 30 L N -0.536 120.605 121.223 -0.137 0.000 2.492 30 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 30 L C 1.046 177.878 176.870 -0.063 0.000 1.132 30 L CA 0.503 55.285 54.840 -0.097 0.000 0.850 30 L CB 0.112 42.101 42.059 -0.117 0.000 0.966 30 L HN 0.595 nan 8.230 nan 0.000 0.454 31 G N 0.633 109.396 108.800 -0.063 0.000 2.182 31 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.248 31 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.248 31 G C 0.009 174.907 174.900 -0.003 0.000 1.042 31 G CA 0.021 45.106 45.100 -0.024 0.000 0.775 31 G HN 0.095 nan 8.290 nan 0.000 0.501 32 V N 1.251 121.151 119.914 -0.024 0.000 2.509 32 V HA 0.414 4.534 4.120 -0.000 0.000 0.284 32 V C 0.496 176.675 176.094 0.142 0.000 1.047 32 V CA -0.968 61.347 62.300 0.026 0.000 0.952 32 V CB 1.454 33.255 31.823 -0.036 0.000 0.988 32 V HN 0.415 nan 8.190 nan 0.000 0.469 33 N N 2.556 121.361 118.700 0.176 0.000 2.472 33 N HA 0.786 5.526 4.740 -0.000 0.000 0.289 33 N C 0.321 175.966 175.510 0.226 0.000 1.156 33 N CA 0.442 53.622 53.050 0.217 0.000 0.940 33 N CB 2.184 40.735 38.487 0.108 0.000 1.200 33 N HN 0.973 nan 8.380 nan 0.000 0.511 34 G N -0.403 108.423 108.800 0.044 0.000 2.225 34 G HA2 0.032 3.992 3.960 -0.000 0.000 0.203 34 G HA3 0.032 3.992 3.960 -0.000 0.000 0.203 34 G C -2.079 172.395 174.900 -0.709 0.000 1.335 34 G CA -0.456 44.481 45.100 -0.272 0.000 1.183 34 G HN 0.638 nan 8.290 nan 0.000 0.488 35 W N -1.789 118.928 121.300 -0.973 0.000 3.005 35 W HA 0.771 5.431 4.660 -0.000 0.000 0.343 35 W C -1.675 174.497 176.519 -0.578 0.000 1.243 35 W CA -0.518 56.236 57.345 -0.986 0.000 1.186 35 W CB 1.027 30.215 29.460 -0.453 0.000 1.453 35 W HN 1.227 nan 8.180 nan 0.000 0.575 36 V N 2.188 122.180 119.914 0.131 0.000 2.971 36 V HA 0.819 4.939 4.120 -0.000 0.000 0.309 36 V C -1.045 175.236 176.094 0.311 0.000 1.130 36 V CA -0.899 61.580 62.300 0.298 0.000 0.964 36 V CB 2.322 34.371 31.823 0.376 0.000 1.029 36 V HN 0.785 nan 8.190 nan 0.000 0.427 37 R N 3.193 123.854 120.500 0.269 0.000 2.680 37 R HA 0.521 4.861 4.340 -0.000 0.000 0.269 37 R C -1.199 175.136 176.300 0.057 0.000 1.026 37 R CA -0.804 55.374 56.100 0.131 0.000 0.889 37 R CB 1.426 31.779 30.300 0.087 0.000 1.241 37 R HN 0.664 nan 8.270 nan 0.000 0.463 38 N N 1.346 120.044 118.700 -0.003 0.000 2.530 38 N HA 0.248 4.988 4.740 -0.000 0.000 0.273 38 N C -0.669 174.818 175.510 -0.039 0.000 1.173 38 N CA -0.357 52.665 53.050 -0.048 0.000 0.967 38 N CB 0.906 39.355 38.487 -0.064 0.000 1.109 38 N HN 0.234 nan 8.380 nan 0.000 0.453 39 L N 2.871 124.059 121.223 -0.059 0.000 2.334 39 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 39 L C -1.387 175.457 176.870 -0.044 0.000 1.020 39 L CA -1.923 52.891 54.840 -0.043 0.000 0.812 39 L CB 1.679 43.711 42.059 -0.044 0.000 1.264 39 L HN 0.414 nan 8.230 nan 0.000 0.439 40 P HA -0.146 nan 4.420 nan 0.000 0.222 40 P C 0.502 177.791 177.300 -0.018 0.000 1.147 40 P CA 0.917 64.004 63.100 -0.022 0.000 0.790 40 P CB -0.050 31.642 31.700 -0.014 0.000 0.780 41 D N -1.301 119.090 120.400 -0.015 0.000 2.349 41 D HA 0.063 4.703 4.640 -0.000 0.000 0.224 41 D C 1.426 177.719 176.300 -0.010 0.000 1.029 41 D CA 0.596 54.596 54.000 -0.000 0.000 0.879 41 D CB -0.851 39.965 40.800 0.028 0.000 0.906 41 D HN 0.248 nan 8.370 nan 0.000 0.528 42 G N -0.060 108.713 108.800 -0.044 0.000 2.176 42 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.232 42 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.232 42 G C 0.398 175.220 174.900 -0.129 0.000 0.986 42 G CA 0.392 45.452 45.100 -0.066 0.000 0.643 42 G HN 0.826 nan 8.290 nan 0.000 0.522 43 S N -1.020 114.572 115.700 -0.179 0.000 2.707 43 S HA 0.808 5.278 4.470 -0.000 0.000 0.276 43 S C -0.044 174.360 174.600 -0.327 0.000 1.179 43 S CA -0.191 57.782 58.200 -0.379 0.000 0.992 43 S CB 2.597 65.408 63.200 -0.648 0.000 1.030 43 S HN 1.032 nan 8.310 nan 0.000 0.554 44 V N 1.148 120.815 119.914 -0.412 0.000 2.540 44 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 44 V C -0.224 175.747 176.094 -0.205 0.000 1.035 44 V CA -0.644 61.488 62.300 -0.280 0.000 0.873 44 V CB 1.437 33.024 31.823 -0.393 0.000 0.992 44 V HN 1.011 nan 8.190 nan 0.000 0.428 45 E N 2.822 122.998 120.200 -0.040 0.000 2.195 45 E HA 0.807 5.157 4.350 -0.000 0.000 0.271 45 E C -0.820 175.804 176.600 0.041 0.000 0.923 45 E CA -0.523 55.905 56.400 0.047 0.000 0.790 45 E CB 1.954 31.779 29.700 0.209 0.000 1.155 45 E HN 0.893 nan 8.360 nan 0.000 0.402 46 A N 2.941 125.673 122.820 -0.148 0.000 2.572 46 A HA 0.592 4.912 4.320 -0.000 0.000 0.295 46 A C -1.590 175.533 177.584 -0.768 0.000 1.072 46 A CA -0.612 51.188 52.037 -0.396 0.000 0.691 46 A CB 1.941 20.911 19.000 -0.050 0.000 1.291 46 A HN 0.381 nan 8.150 nan 0.000 0.404 47 V N 1.817 121.007 119.914 -1.207 0.000 2.487 47 V HA 0.550 4.670 4.120 -0.000 0.000 0.298 47 V C -1.267 174.533 176.094 -0.490 0.000 1.028 47 V CA -0.336 61.367 62.300 -0.995 0.000 0.860 47 V CB 1.226 32.200 31.823 -1.415 0.000 0.991 47 V HN 0.680 nan 8.190 nan 0.000 0.427 48 L N 4.877 125.962 121.223 -0.229 0.000 2.349 48 L HA 0.670 5.010 4.340 -0.000 0.000 0.278 48 L C -0.290 176.576 176.870 -0.008 0.000 0.996 48 L CA -0.062 54.766 54.840 -0.020 0.000 0.825 48 L CB 1.711 43.775 42.059 0.008 0.000 1.243 48 L HN 0.692 nan 8.230 nan 0.000 0.412 49 E N 1.671 121.896 120.200 0.042 0.000 2.290 49 E HA 0.746 5.096 4.350 -0.000 0.000 0.274 49 E C -0.626 176.018 176.600 0.073 0.000 0.889 49 E CA -0.428 56.006 56.400 0.056 0.000 0.760 49 E CB 2.163 31.880 29.700 0.029 0.000 1.206 49 E HN 0.740 nan 8.360 nan 0.000 0.419 50 G N 3.143 111.990 108.800 0.079 0.000 2.345 50 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.285 50 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.285 50 G C -1.373 173.567 174.900 0.067 0.000 1.297 50 G CA -0.599 44.540 45.100 0.066 0.000 0.875 50 G HN 0.641 nan 8.290 nan 0.000 0.506 51 D N 0.178 120.608 120.400 0.050 0.000 2.488 51 D HA 0.228 4.868 4.640 -0.000 0.000 0.238 51 D C 1.903 178.237 176.300 0.057 0.000 1.138 51 D CA 0.862 54.888 54.000 0.043 0.000 0.873 51 D CB 0.772 41.589 40.800 0.029 0.000 1.183 51 D HN 0.599 nan 8.370 nan 0.000 0.458 52 E N 2.818 123.048 120.200 0.049 0.000 2.118 52 E HA -0.303 4.047 4.350 -0.000 0.000 0.195 52 E C 1.081 177.720 176.600 0.065 0.000 0.992 52 E CA 1.180 57.616 56.400 0.059 0.000 0.804 52 E CB -0.205 29.495 29.700 0.001 0.000 0.741 52 E HN 0.668 nan 8.360 nan 0.000 0.458 53 E N 0.327 120.552 120.200 0.041 0.000 2.106 53 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 53 E C 2.237 178.865 176.600 0.047 0.000 0.984 53 E CA 0.728 57.152 56.400 0.040 0.000 0.806 53 E CB 0.019 29.733 29.700 0.024 0.000 0.750 53 E HN 0.149 nan 8.360 nan 0.000 0.458 54 R N 0.544 121.069 120.500 0.041 0.000 2.073 54 R HA -0.046 4.294 4.340 -0.000 0.000 0.229 54 R C 2.404 178.732 176.300 0.046 0.000 1.120 54 R CA 0.536 56.653 56.100 0.029 0.000 0.967 54 R CB -1.225 29.084 30.300 0.015 0.000 0.862 54 R HN 0.076 nan 8.270 nan 0.000 0.436 55 V N 1.426 121.388 119.914 0.081 0.000 2.295 55 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 55 V C 2.045 178.226 176.094 0.145 0.000 1.049 55 V CA 1.842 64.211 62.300 0.115 0.000 1.024 55 V CB -0.408 31.522 31.823 0.179 0.000 0.648 55 V HN 0.362 nan 8.190 nan 0.000 0.447 56 E N 0.208 120.506 120.200 0.164 0.000 2.085 56 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 56 E C 2.311 178.992 176.600 0.136 0.000 0.994 56 E CA 1.326 57.830 56.400 0.172 0.000 0.801 56 E CB -0.360 29.426 29.700 0.143 0.000 0.743 56 E HN 0.607 nan 8.360 nan 0.000 0.453 57 A N 0.981 123.861 122.820 0.100 0.000 1.933 57 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 57 A C 2.132 179.794 177.584 0.129 0.000 1.175 57 A CA 1.047 53.141 52.037 0.095 0.000 0.628 57 A CB -0.405 18.627 19.000 0.053 0.000 0.814 57 A HN 0.218 nan 8.150 nan 0.000 0.444 58 L N -0.270 121.011 121.223 0.097 0.000 2.109 58 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 58 L C 2.169 179.175 176.870 0.227 0.000 1.086 58 L CA 1.379 56.285 54.840 0.108 0.000 0.760 58 L CB -0.374 41.669 42.059 -0.026 0.000 0.910 58 L HN 0.420 nan 8.230 nan 0.000 0.437 59 I N -0.609 120.072 120.570 0.185 0.000 2.179 59 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 59 I C 2.442 178.722 176.117 0.271 0.000 1.088 59 I CA 1.380 62.803 61.300 0.204 0.000 1.357 59 I CB -1.073 37.035 38.000 0.179 0.000 1.051 59 I HN 0.407 nan 8.210 nan 0.000 0.409 60 G N 0.012 108.954 108.800 0.236 0.000 2.418 60 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 60 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 60 G C 1.434 176.455 174.900 0.201 0.000 1.158 60 G CA 0.593 45.817 45.100 0.206 0.000 0.771 60 G HN 0.553 nan 8.290 nan 0.000 0.545 61 W N 1.869 123.202 121.300 0.056 0.000 2.342 61 W HA 0.003 4.663 4.660 0.000 0.000 0.297 61 W C 2.615 179.143 176.519 0.015 0.000 1.213 61 W CA 2.149 59.499 57.345 0.009 0.000 1.251 61 W CB -0.098 29.331 29.460 -0.051 0.000 1.136 61 W HN 0.233 nan 8.180 nan 0.000 0.526 62 A N -0.911 121.960 122.820 0.086 0.000 2.070 62 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 62 A C 1.706 179.178 177.584 -0.187 0.000 1.159 62 A CA 1.594 53.588 52.037 -0.072 0.000 0.656 62 A CB -1.138 18.001 19.000 0.231 0.000 0.800 62 A HN 0.576 nan 8.150 nan 0.000 0.453 63 H N -1.870 117.137 119.070 -0.105 0.000 2.529 63 H HA -0.015 4.541 4.556 -0.000 0.000 0.277 63 H C 2.125 177.358 175.328 -0.158 0.000 0.999 63 H CA 1.585 57.584 56.048 -0.083 0.000 1.256 63 H CB 0.324 30.065 29.762 -0.035 0.000 1.402 63 H HN 0.645 nan 8.280 nan 0.000 0.566 64 Q N 0.432 120.093 119.800 -0.230 0.000 2.178 64 Q HA 0.174 4.514 4.340 -0.000 0.000 0.195 64 Q C 0.817 176.548 176.000 -0.448 0.000 0.960 64 Q CA 1.028 56.653 55.803 -0.298 0.000 0.843 64 Q CB 0.292 28.840 28.738 -0.317 0.000 0.927 64 Q HN 0.477 nan 8.270 nan 0.000 0.487 65 G N 0.485 108.669 108.800 -1.026 0.000 2.750 65 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.228 65 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.228 65 G C -2.352 172.232 174.900 -0.526 0.000 1.367 65 G CA -0.335 44.114 45.100 -1.086 0.000 0.871 65 G HN 0.397 nan 8.290 nan 0.000 0.560 66 P HA 0.246 nan 4.420 nan 0.000 0.273 66 P C -1.887 175.413 177.300 -0.001 0.000 1.250 66 P CA -0.751 62.358 63.100 0.015 0.000 0.793 66 P CB 0.137 31.891 31.700 0.090 0.000 1.011 67 P HA -0.110 nan 4.420 nan 0.000 0.216 67 P C 1.450 178.763 177.300 0.023 0.000 1.154 67 P CA 1.650 64.764 63.100 0.023 0.000 0.865 67 P CB -0.152 31.570 31.700 0.037 0.000 0.789 68 L N -2.510 118.737 121.223 0.040 0.000 2.509 68 L HA 0.154 4.494 4.340 -0.000 0.000 0.222 68 L C 1.161 178.055 176.870 0.040 0.000 1.123 68 L CA -0.448 54.414 54.840 0.038 0.000 0.856 68 L CB -0.712 41.375 42.059 0.047 0.000 0.985 68 L HN -0.124 nan 8.230 nan 0.000 0.456 69 A N 1.346 124.200 122.820 0.056 0.000 2.498 69 A HA 0.213 4.533 4.320 -0.000 0.000 0.239 69 A C 0.407 178.009 177.584 0.030 0.000 1.068 69 A CA 0.174 52.259 52.037 0.080 0.000 0.766 69 A CB 0.076 19.185 19.000 0.183 0.000 1.003 69 A HN 0.347 nan 8.150 nan 0.000 0.497 70 R N 2.808 123.318 120.500 0.016 0.000 2.467 70 R HA 0.471 4.811 4.340 -0.000 0.000 0.299 70 R C -1.840 174.455 176.300 -0.008 0.000 1.120 70 R CA -0.354 55.748 56.100 0.003 0.000 0.940 70 R CB 1.063 31.365 30.300 0.003 0.000 1.161 70 R HN 0.497 nan 8.270 nan 0.000 0.506 71 V N 4.522 124.433 119.914 -0.005 0.000 2.385 71 V HA 0.113 4.233 4.120 -0.000 0.000 0.269 71 V C 1.417 177.526 176.094 0.025 0.000 1.043 71 V CA -0.087 62.198 62.300 -0.024 0.000 0.906 71 V CB 1.208 32.994 31.823 -0.060 0.000 0.995 71 V HN 0.921 nan 8.190 nan 0.000 0.467 72 T N 2.471 117.044 114.554 0.031 0.000 3.031 72 T HA 0.146 4.496 4.350 -0.000 0.000 0.254 72 T C 0.638 175.382 174.700 0.072 0.000 1.060 72 T CA 0.142 62.270 62.100 0.048 0.000 1.135 72 T CB 0.176 69.062 68.868 0.030 0.000 0.896 72 T HN 0.711 nan 8.240 nan 0.000 0.472 73 R N -0.660 119.896 120.500 0.093 0.000 2.664 73 R HA 0.641 4.981 4.340 -0.000 0.000 0.266 73 R C -2.534 173.843 176.300 0.128 0.000 1.046 73 R CA -0.974 55.200 56.100 0.123 0.000 0.885 73 R CB 1.449 31.779 30.300 0.050 0.000 1.254 73 R HN 0.002 nan 8.270 nan 0.000 0.465 74 V N 1.811 121.805 119.914 0.133 0.000 2.444 74 V HA 0.335 4.455 4.120 -0.000 0.000 0.294 74 V C -0.426 175.734 176.094 0.110 0.000 1.022 74 V CA -0.744 61.593 62.300 0.062 0.000 0.850 74 V CB 1.630 33.399 31.823 -0.090 0.000 0.992 74 V HN 0.751 nan 8.190 nan 0.000 0.426 75 E N 2.759 123.029 120.200 0.116 0.000 2.283 75 E HA 0.572 4.922 4.350 -0.000 0.000 0.278 75 E C -0.907 175.685 176.600 -0.014 0.000 1.027 75 E CA -0.312 56.125 56.400 0.061 0.000 0.843 75 E CB 2.473 32.228 29.700 0.092 0.000 1.062 75 E HN 0.426 nan 8.360 nan 0.000 0.401 76 V N 3.195 123.078 119.914 -0.051 0.000 2.735 76 V HA 0.485 4.605 4.120 -0.000 0.000 0.310 76 V C -1.351 174.633 176.094 -0.183 0.000 1.061 76 V CA -0.611 61.586 62.300 -0.172 0.000 0.913 76 V CB 1.822 33.518 31.823 -0.211 0.000 1.005 76 V HN 0.630 nan 8.190 nan 0.000 0.428 77 K N 5.447 125.685 120.400 -0.270 0.000 2.471 77 K HA 0.474 4.794 4.320 -0.000 0.000 0.252 77 K C -1.836 174.627 176.600 -0.229 0.000 0.938 77 K CA -0.549 55.642 56.287 -0.161 0.000 0.796 77 K CB 1.342 33.773 32.500 -0.115 0.000 1.161 77 K HN 0.700 nan 8.250 nan 0.000 0.425 78 W N 2.915 124.242 121.300 0.044 0.000 2.315 78 W HA 0.331 4.991 4.660 -0.000 0.000 0.316 78 W C 0.122 176.669 176.519 0.047 0.000 1.211 78 W CA -0.199 57.174 57.345 0.046 0.000 1.201 78 W CB 1.077 30.558 29.460 0.035 0.000 1.184 78 W HN 0.472 nan 8.180 nan 0.000 0.544 79 E N 0.703 121.062 120.200 0.265 0.000 2.410 79 E HA 0.214 4.564 4.350 -0.000 0.000 0.269 79 E C -1.267 175.426 176.600 0.155 0.000 0.937 79 E CA -1.514 54.987 56.400 0.169 0.000 0.793 79 E CB 1.642 31.417 29.700 0.125 0.000 1.314 79 E HN 0.209 nan 8.360 nan 0.000 0.447 80 Q N 1.955 121.822 119.800 0.111 0.000 2.297 80 Q HA 0.172 4.512 4.340 -0.000 0.000 0.267 80 Q C -2.425 173.623 176.000 0.080 0.000 1.006 80 Q CA -1.481 54.376 55.803 0.089 0.000 0.896 80 Q CB 0.596 29.375 28.738 0.069 0.000 1.186 80 Q HN 0.037 nan 8.270 nan 0.000 0.392 81 P HA -0.035 nan 4.420 nan 0.000 0.266 81 P C -0.660 176.672 177.300 0.053 0.000 1.195 81 P CA 0.356 63.495 63.100 0.065 0.000 0.768 81 P CB 0.650 32.388 31.700 0.063 0.000 0.838 82 K N 1.458 121.887 120.400 0.049 0.000 2.360 82 K HA 0.233 4.553 4.320 -0.000 0.000 0.196 82 K C 0.892 177.517 176.600 0.042 0.000 1.049 82 K CA 0.464 56.779 56.287 0.046 0.000 1.049 82 K CB 0.306 32.838 32.500 0.052 0.000 0.881 82 K HN 0.776 nan 8.250 nan 0.000 0.542 83 G N 2.628 111.453 108.800 0.041 0.000 2.164 83 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.212 83 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.212 83 G C -0.490 174.434 174.900 0.041 0.000 1.031 83 G CA -0.430 44.693 45.100 0.038 0.000 0.730 83 G HN 0.118 nan 8.290 nan 0.000 0.501 84 E N -0.090 120.137 120.200 0.046 0.000 2.467 84 E HA 0.279 4.629 4.350 -0.000 0.000 0.264 84 E C 0.398 177.028 176.600 0.050 0.000 1.020 84 E CA 0.559 56.990 56.400 0.051 0.000 0.945 84 E CB 1.077 30.805 29.700 0.046 0.000 0.942 84 E HN 0.530 nan 8.360 nan 0.000 0.449 85 K N 0.338 120.769 120.400 0.051 0.000 2.565 85 K HA 0.455 4.775 4.320 -0.000 0.000 0.249 85 K C -0.481 176.155 176.600 0.059 0.000 0.958 85 K CA 0.167 56.485 56.287 0.051 0.000 0.806 85 K CB 1.418 33.941 32.500 0.038 0.000 1.194 85 K HN 0.674 nan 8.250 nan 0.000 0.434 86 G N 2.491 111.338 108.800 0.078 0.000 2.787 86 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.685 86 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.685 86 G C -1.474 173.523 174.900 0.161 0.000 1.437 86 G CA -0.514 44.649 45.100 0.105 0.000 0.872 86 G HN 0.482 nan 8.290 nan 0.000 0.566 87 F N 1.928 121.896 119.950 0.031 0.000 2.482 87 F HA 0.822 5.348 4.527 -0.000 0.000 0.331 87 F C 0.728 176.570 175.800 0.069 0.000 1.115 87 F CA -0.591 57.437 58.000 0.047 0.000 0.955 87 F CB 1.412 40.417 39.000 0.010 0.000 1.136 87 F HN 0.867 nan 8.300 nan 0.000 0.452 88 R N 5.316 125.739 120.500 -0.128 0.000 2.836 88 R HA 0.696 5.036 4.340 -0.000 0.000 0.269 88 R C -1.910 174.391 176.300 0.001 0.000 1.010 88 R CA -0.977 55.137 56.100 0.023 0.000 0.930 88 R CB 1.726 32.031 30.300 0.007 0.000 1.218 88 R HN 0.617 nan 8.270 nan 0.000 0.473 89 I N 2.661 123.295 120.570 0.107 0.000 2.331 89 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 89 I C 1.261 177.404 176.117 0.044 0.000 0.998 89 I CA -0.633 60.739 61.300 0.120 0.000 1.267 89 I CB 1.970 40.083 38.000 0.189 0.000 1.386 89 I HN 0.678 nan 8.210 nan 0.000 0.476 90 V N 2.616 122.532 119.914 0.004 0.000 3.212 90 V HA 0.606 4.726 4.120 -0.000 0.000 0.244 90 V C 0.691 176.745 176.094 -0.067 0.000 1.151 90 V CA 0.635 62.879 62.300 -0.092 0.000 1.119 90 V CB 0.175 31.828 31.823 -0.283 0.000 0.838 90 V HN 0.778 nan 8.190 nan 0.000 0.470 91 G N 0.000 108.784 108.800 -0.027 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 45.083 45.100 -0.029 0.000 0.502 91 G HN 0.000 nan 8.290 nan 0.000 0.925