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 3hz4_1_A DATA FIRST_RESID 2 DATA SEQUENCE NGSSIIEFED XTWSQQVEDS KKPVVVXFYS PACPYCKAXE PYFEEYAKEY DATA SEQUENCE GSSAVFGRIN IATNPWTAEK YGVQGTPTFK FFCHGRPVWE QVGQIYPSIL DATA SEQUENCE KNAVRDXLQH GEECIRKSTP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.476 175.510 -0.057 0.000 1.280 2 N CA 0.000 53.020 53.050 -0.051 0.000 0.885 2 N CB 0.000 38.452 38.487 -0.059 0.000 1.341 3 G N 1.375 110.141 108.800 -0.056 0.000 2.356 3 G HA2 0.458 4.417 3.960 -0.001 0.000 0.312 3 G HA3 0.458 4.417 3.960 -0.001 0.000 0.312 3 G C 0.548 175.405 174.900 -0.071 0.000 1.096 3 G CA 0.272 45.335 45.100 -0.063 0.000 0.950 3 G HN 0.839 nan 8.290 nan 0.000 0.428 4 S N 1.279 116.924 115.700 -0.092 0.000 2.754 4 S HA -0.322 4.147 4.470 -0.001 0.000 0.270 4 S C 1.823 176.354 174.600 -0.116 0.000 1.319 4 S CA 1.978 60.101 58.200 -0.127 0.000 1.426 4 S CB -0.990 62.118 63.200 -0.153 0.000 1.804 4 S HN 2.000 nan 8.310 nan 0.000 0.712 5 S N -0.845 114.810 115.700 -0.076 0.000 3.521 5 S HA -0.233 4.236 4.470 -0.001 0.000 0.362 5 S C 0.117 174.691 174.600 -0.042 0.000 1.044 5 S CA 1.062 59.230 58.200 -0.053 0.000 1.091 5 S CB -1.830 61.349 63.200 -0.035 0.000 0.908 5 S HN 0.729 nan 8.310 nan 0.000 0.473 6 I N 1.571 122.113 120.570 -0.048 0.000 2.436 6 I HA 0.166 4.335 4.170 -0.001 0.000 0.289 6 I C 0.907 176.968 176.117 -0.094 0.000 1.083 6 I CA -0.055 61.235 61.300 -0.015 0.000 1.372 6 I CB 0.334 38.363 38.000 0.048 0.000 1.408 6 I HN 0.328 nan 8.210 nan 0.000 0.516 7 I N 6.052 126.494 120.570 -0.213 0.000 2.648 7 I HA -0.005 4.164 4.170 -0.001 0.000 0.284 7 I C 0.666 176.501 176.117 -0.470 0.000 1.153 7 I CA 0.083 61.126 61.300 -0.429 0.000 1.426 7 I CB 0.404 37.964 38.000 -0.733 0.000 1.381 7 I HN 0.536 nan 8.210 nan 0.000 0.571 8 E N 6.338 126.366 120.200 -0.286 0.000 1.963 8 E HA 0.288 4.637 4.350 -0.001 0.000 0.274 8 E C -1.035 175.493 176.600 -0.121 0.000 1.061 8 E CA -0.327 55.990 56.400 -0.138 0.000 0.847 8 E CB 0.169 29.861 29.700 -0.012 0.000 1.083 8 E HN 0.175 nan 8.360 nan 0.000 0.402 9 F N 2.122 122.144 119.950 0.120 0.000 2.444 9 F HA 0.370 4.896 4.527 -0.001 0.000 0.331 9 F C 0.975 176.881 175.800 0.177 0.000 1.167 9 F CA -0.033 58.058 58.000 0.152 0.000 1.262 9 F CB 0.705 39.846 39.000 0.235 0.000 1.196 9 F HN 0.379 nan 8.300 nan 0.000 0.583 10 E N -0.199 120.254 120.200 0.422 0.000 2.413 10 E HA 0.194 4.543 4.350 -0.001 0.000 0.277 10 E C -1.230 175.535 176.600 0.275 0.000 0.958 10 E CA -1.039 55.514 56.400 0.256 0.000 0.779 10 E CB 1.861 31.650 29.700 0.149 0.000 1.278 10 E HN 0.422 nan 8.360 nan 0.000 0.456 14 W N 2.461 123.793 121.300 0.054 0.000 2.318 14 W HA -0.190 4.469 4.660 -0.002 0.000 0.313 14 W C 2.078 178.556 176.519 -0.067 0.000 1.221 14 W CA 1.947 59.275 57.345 -0.029 0.000 1.266 14 W CB -0.592 28.876 29.460 0.013 0.000 1.150 14 W HN 0.468 nan 8.180 nan 0.000 0.496 15 S N 0.192 116.022 115.700 0.217 0.000 2.382 15 S HA -0.312 4.157 4.470 -0.001 0.000 0.228 15 S C 1.997 176.566 174.600 -0.052 0.000 1.027 15 S CA 1.917 60.175 58.200 0.096 0.000 0.991 15 S CB -0.692 62.605 63.200 0.161 0.000 0.823 15 S HN 0.567 nan 8.310 nan 0.000 0.469 16 Q N -0.088 119.696 119.800 -0.028 0.000 2.079 16 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 16 Q C 2.237 178.164 176.000 -0.122 0.000 0.974 16 Q CA 1.452 57.228 55.803 -0.045 0.000 0.840 16 Q CB -0.249 28.491 28.738 0.004 0.000 0.898 16 Q HN 0.692 nan 8.270 nan 0.000 0.430 17 Q N -0.685 119.004 119.800 -0.185 0.000 2.269 17 Q HA -0.031 4.308 4.340 -0.001 0.000 0.201 17 Q C 1.920 177.620 176.000 -0.500 0.000 0.946 17 Q CA 1.104 56.781 55.803 -0.210 0.000 0.877 17 Q CB 0.673 29.405 28.738 -0.009 0.000 0.963 17 Q HN 0.267 nan 8.270 nan 0.000 0.472 18 V N 0.145 119.550 119.914 -0.848 0.000 2.735 18 V HA -0.079 4.040 4.120 -0.001 0.000 0.234 18 V C 1.652 177.387 176.094 -0.600 0.000 1.121 18 V CA 0.789 62.431 62.300 -1.095 0.000 1.160 18 V CB -0.205 30.273 31.823 -2.241 0.000 0.908 18 V HN 0.183 nan 8.190 nan 0.000 0.495 19 E N 0.846 120.784 120.200 -0.437 0.000 2.204 19 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 19 E C 0.798 177.359 176.600 -0.064 0.000 0.989 19 E CA 1.345 57.666 56.400 -0.131 0.000 0.824 19 E CB -0.075 29.636 29.700 0.018 0.000 0.756 19 E HN 0.558 nan 8.360 nan 0.000 0.477 20 D N 0.459 120.802 120.400 -0.095 0.000 2.342 20 D HA 0.031 4.670 4.640 -0.001 0.000 0.221 20 D C 0.116 176.388 176.300 -0.047 0.000 1.101 20 D CA 0.139 54.118 54.000 -0.036 0.000 0.837 20 D CB 0.322 41.108 40.800 -0.022 0.000 0.938 20 D HN -0.113 nan 8.370 nan 0.000 0.508 21 S N 0.320 115.956 115.700 -0.106 0.000 2.562 21 S HA 0.046 4.515 4.470 -0.001 0.000 0.281 21 S C 1.346 175.905 174.600 -0.068 0.000 1.333 21 S CA -0.207 57.931 58.200 -0.103 0.000 1.052 21 S CB 1.306 64.401 63.200 -0.176 0.000 0.884 21 S HN -0.147 nan 8.310 nan 0.000 0.506 22 K N 2.889 123.257 120.400 -0.054 0.000 2.005 22 K HA 0.166 4.485 4.320 -0.001 0.000 0.206 22 K C 0.472 176.973 176.600 -0.164 0.000 1.044 22 K CA 1.112 57.369 56.287 -0.050 0.000 0.942 22 K CB -0.026 32.473 32.500 -0.001 0.000 0.727 22 K HN 0.487 nan 8.250 nan 0.000 0.439 23 K N 1.544 121.876 120.400 -0.112 0.000 2.319 23 K HA 0.109 4.428 4.320 -0.001 0.000 0.265 23 K C -2.433 174.067 176.600 -0.167 0.000 1.000 23 K CA -1.597 54.621 56.287 -0.114 0.000 0.943 23 K CB -0.036 32.426 32.500 -0.062 0.000 0.950 23 K HN -0.052 nan 8.250 nan 0.000 0.485 24 P HA -0.022 nan 4.420 nan 0.000 0.267 24 P C -0.720 176.354 177.300 -0.378 0.000 1.201 24 P CA -0.013 62.936 63.100 -0.252 0.000 0.775 24 P CB 0.465 32.030 31.700 -0.225 0.000 0.854 25 V N 3.114 122.753 119.914 -0.457 0.000 2.588 25 V HA 0.374 4.493 4.120 -0.001 0.000 0.304 25 V C -0.079 175.737 176.094 -0.464 0.000 1.042 25 V CA -0.768 61.299 62.300 -0.389 0.000 0.877 25 V CB 2.171 33.798 31.823 -0.327 0.000 0.996 25 V HN 0.371 nan 8.190 nan 0.000 0.425 26 V N 6.660 126.268 119.914 -0.511 0.000 2.435 26 V HA 0.838 4.957 4.120 -0.001 0.000 0.290 26 V C -0.518 175.731 176.094 0.259 0.000 1.030 26 V CA 0.093 62.246 62.300 -0.244 0.000 0.881 26 V CB 1.751 33.307 31.823 -0.444 0.000 0.983 26 V HN 0.661 nan 8.190 nan 0.000 0.445 30 Y N 0.278 120.577 120.300 -0.002 0.000 2.634 30 Y HA 0.883 5.432 4.550 -0.002 0.000 0.340 30 Y C -0.929 174.976 175.900 0.009 0.000 1.058 30 Y CA -1.366 56.718 58.100 -0.026 0.000 1.081 30 Y CB 2.114 40.540 38.460 -0.056 0.000 1.295 30 Y HN 0.430 nan 8.280 nan 0.000 0.487 31 S N 0.845 116.539 115.700 -0.009 0.000 2.521 31 S HA 0.479 4.948 4.470 -0.001 0.000 0.295 31 S C -2.358 172.301 174.600 0.099 0.000 1.098 31 S CA -1.803 56.339 58.200 -0.098 0.000 0.999 31 S CB 1.556 64.730 63.200 -0.042 0.000 1.034 31 S HN 0.590 nan 8.310 nan 0.000 0.483 32 P HA 0.054 nan 4.420 nan 0.000 0.220 32 P C 0.916 178.262 177.300 0.077 0.000 1.148 32 P CA 0.963 64.152 63.100 0.149 0.000 0.803 32 P CB 0.091 31.848 31.700 0.096 0.000 0.782 33 A N -1.568 121.275 122.820 0.037 0.000 2.208 33 A HA -0.016 4.303 4.320 -0.001 0.000 0.209 33 A C 1.034 178.619 177.584 0.002 0.000 1.161 33 A CA 0.171 52.216 52.037 0.013 0.000 0.782 33 A CB -1.138 17.863 19.000 0.001 0.000 0.816 33 A HN 0.341 nan 8.150 nan 0.000 0.477 34 C N 1.928 121.243 119.300 0.025 0.000 2.303 34 C HA 0.484 4.943 4.460 -0.001 0.000 0.341 34 C C -0.606 174.344 174.990 -0.066 0.000 1.244 34 C CA -1.764 57.260 59.018 0.010 0.000 1.765 34 C CB 0.520 28.313 27.740 0.088 0.000 2.379 34 C HN 0.429 nan 8.230 nan 0.000 0.530 35 P HA -0.121 nan 4.420 nan 0.000 0.222 35 P C 0.540 177.660 177.300 -0.300 0.000 1.147 35 P CA 1.616 64.516 63.100 -0.333 0.000 0.790 35 P CB 0.013 31.401 31.700 -0.520 0.000 0.780 36 Y N -0.739 119.600 120.300 0.065 0.000 2.347 36 Y HA -0.014 4.536 4.550 0.001 0.000 0.294 36 Y C 2.888 178.853 175.900 0.110 0.000 1.117 36 Y CA 0.226 58.375 58.100 0.081 0.000 1.184 36 Y CB -1.570 36.926 38.460 0.060 0.000 1.047 36 Y HN -0.001 nan 8.280 nan 0.000 0.546 37 C N 0.471 119.898 119.300 0.211 0.000 2.413 37 C HA -0.194 4.266 4.460 -0.001 0.000 0.276 37 C C 2.769 177.842 174.990 0.137 0.000 1.236 37 C CA 1.279 60.395 59.018 0.165 0.000 1.735 37 C CB -0.774 27.061 27.740 0.158 0.000 2.031 37 C HN 0.488 nan 8.230 nan 0.000 0.474 38 K N 1.074 121.525 120.400 0.084 0.000 2.063 38 K HA -0.075 4.244 4.320 -0.001 0.000 0.208 38 K C 1.216 177.869 176.600 0.087 0.000 1.048 38 K CA 1.273 57.592 56.287 0.054 0.000 0.928 38 K CB -0.290 32.218 32.500 0.013 0.000 0.713 38 K HN 0.481 nan 8.250 nan 0.000 0.442 42 P HA -0.092 nan 4.420 nan 0.000 0.216 42 P C 0.787 177.827 177.300 -0.433 0.000 1.150 42 P CA 1.485 64.380 63.100 -0.341 0.000 0.837 42 P CB -0.090 31.257 31.700 -0.589 0.000 0.786 43 Y N -2.774 117.461 120.300 -0.109 0.000 2.286 43 Y HA -0.041 4.508 4.550 -0.001 0.000 0.293 43 Y C 2.294 177.948 175.900 -0.409 0.000 1.124 43 Y CA 0.479 58.344 58.100 -0.391 0.000 1.178 43 Y CB -1.374 36.937 38.460 -0.247 0.000 1.010 43 Y HN -0.125 nan 8.280 nan 0.000 0.536 44 F N 1.520 121.473 119.950 0.005 0.000 2.095 44 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 44 F C 2.011 177.802 175.800 -0.014 0.000 1.104 44 F CA 1.829 59.900 58.000 0.118 0.000 1.232 44 F CB -0.369 38.802 39.000 0.286 0.000 0.987 44 F HN 0.074 nan 8.300 nan 0.000 0.475 45 E N -0.257 119.897 120.200 -0.077 0.000 2.106 45 E HA -0.258 4.091 4.350 -0.001 0.000 0.192 45 E C 2.101 178.522 176.600 -0.297 0.000 0.984 45 E CA 1.336 57.605 56.400 -0.220 0.000 0.806 45 E CB -0.305 29.319 29.700 -0.126 0.000 0.750 45 E HN 0.716 nan 8.360 nan 0.000 0.458 46 E N 0.297 120.299 120.200 -0.329 0.000 2.072 46 E HA -0.220 4.129 4.350 -0.001 0.000 0.191 46 E C 1.516 178.000 176.600 -0.193 0.000 0.985 46 E CA 1.088 57.313 56.400 -0.292 0.000 0.801 46 E CB -0.320 29.207 29.700 -0.288 0.000 0.750 46 E HN 0.267 nan 8.360 nan 0.000 0.452 47 Y N 0.995 121.215 120.300 -0.132 0.000 2.314 47 Y HA 0.158 4.708 4.550 -0.000 0.000 0.293 47 Y C 2.649 178.250 175.900 -0.499 0.000 1.129 47 Y CA 0.238 58.276 58.100 -0.102 0.000 1.201 47 Y CB -1.086 37.440 38.460 0.110 0.000 0.999 47 Y HN 0.223 nan 8.280 nan 0.000 0.541 48 A N 0.384 122.671 122.820 -0.889 0.000 1.908 48 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 48 A C 2.389 179.489 177.584 -0.805 0.000 1.181 48 A CA 2.051 53.079 52.037 -1.680 0.000 0.627 48 A CB -0.625 17.644 19.000 -1.217 0.000 0.818 48 A HN 0.379 nan 8.150 nan 0.000 0.445 49 K N -0.565 119.563 120.400 -0.454 0.000 2.001 49 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 49 K C 2.138 178.589 176.600 -0.248 0.000 1.048 49 K CA 1.574 57.694 56.287 -0.279 0.000 0.932 49 K CB -0.223 32.156 32.500 -0.202 0.000 0.715 49 K HN 0.619 nan 8.250 nan 0.000 0.437 50 E N -0.598 119.450 120.200 -0.253 0.000 2.097 50 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 50 E C 0.803 177.120 176.600 -0.471 0.000 1.000 50 E CA 1.491 57.670 56.400 -0.368 0.000 0.804 50 E CB 0.020 29.450 29.700 -0.449 0.000 0.740 50 E HN 0.392 nan 8.360 nan 0.000 0.454 51 Y N -1.110 119.128 120.300 -0.102 0.000 2.555 51 Y HA 0.299 4.848 4.550 -0.002 0.000 0.259 51 Y C 1.746 177.704 175.900 0.097 0.000 1.179 51 Y CA 0.109 58.233 58.100 0.040 0.000 1.230 51 Y CB 0.540 39.124 38.460 0.206 0.000 1.146 51 Y HN 0.093 nan 8.280 nan 0.000 0.526 52 G N 0.220 109.052 108.800 0.054 0.000 2.475 52 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.220 52 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.220 52 G C 1.808 176.782 174.900 0.123 0.000 1.125 52 G CA 1.485 46.637 45.100 0.086 0.000 0.755 52 G HN 0.476 nan 8.290 nan 0.000 0.565 53 S N -0.172 115.582 115.700 0.090 0.000 2.489 53 S HA 0.065 4.534 4.470 -0.001 0.000 0.228 53 S C 2.189 176.849 174.600 0.100 0.000 0.995 53 S CA 1.308 59.552 58.200 0.073 0.000 0.934 53 S CB 0.099 63.323 63.200 0.040 0.000 0.771 53 S HN 0.218 nan 8.310 nan 0.000 0.522 54 S N 1.068 116.864 115.700 0.159 0.000 2.483 54 S HA 0.666 5.135 4.470 -0.001 0.000 0.221 54 S C 0.650 175.321 174.600 0.118 0.000 1.030 54 S CA 0.202 58.492 58.200 0.150 0.000 0.925 54 S CB 0.300 63.625 63.200 0.209 0.000 0.795 54 S HN 0.816 nan 8.310 nan 0.000 0.511 55 A N 0.810 123.724 122.820 0.156 0.000 2.566 55 A HA 0.731 5.050 4.320 -0.001 0.000 0.292 55 A C -0.889 176.735 177.584 0.067 0.000 1.112 55 A CA -0.584 51.457 52.037 0.007 0.000 0.707 55 A CB 1.007 19.874 19.000 -0.221 0.000 1.302 55 A HN 0.036 nan 8.150 nan 0.000 0.409 56 V N 0.691 120.569 119.914 -0.060 0.000 2.607 56 V HA 0.475 4.594 4.120 -0.001 0.000 0.289 56 V C -0.850 175.227 176.094 -0.030 0.000 1.053 56 V CA 0.194 62.521 62.300 0.045 0.000 0.996 56 V CB 0.625 32.470 31.823 0.037 0.000 0.995 56 V HN 0.616 nan 8.190 nan 0.000 0.476 57 F N 1.916 121.888 119.950 0.036 0.000 2.520 57 F HA 0.832 5.358 4.527 -0.001 0.000 0.322 57 F C 0.626 176.495 175.800 0.115 0.000 1.103 57 F CA -0.276 57.775 58.000 0.085 0.000 0.926 57 F CB 2.285 41.207 39.000 -0.129 0.000 1.154 57 F HN 0.658 nan 8.300 nan 0.000 0.453 58 G N 2.268 111.355 108.800 0.478 0.000 2.684 58 G HA2 0.718 4.678 3.960 -0.001 0.000 0.290 58 G HA3 0.718 4.678 3.960 -0.001 0.000 0.290 58 G C -1.790 173.335 174.900 0.374 0.000 1.425 58 G CA -1.038 44.129 45.100 0.111 0.000 0.822 58 G HN 0.495 nan 8.290 nan 0.000 0.482 59 R N -0.688 119.911 120.500 0.165 0.000 2.750 59 R HA 0.694 5.033 4.340 -0.001 0.000 0.281 59 R C -1.400 175.082 176.300 0.304 0.000 0.972 59 R CA -0.845 55.367 56.100 0.187 0.000 0.912 59 R CB 2.934 33.243 30.300 0.015 0.000 1.187 59 R HN 0.479 nan 8.270 nan 0.000 0.464 60 I N 1.545 122.273 120.570 0.264 0.000 2.534 60 I HA 0.241 4.410 4.170 -0.001 0.000 0.288 60 I C -1.155 174.891 176.117 -0.119 0.000 1.077 60 I CA -0.803 60.579 61.300 0.136 0.000 1.051 60 I CB 1.929 39.950 38.000 0.035 0.000 1.234 60 I HN 0.491 nan 8.210 nan 0.000 0.425 61 N N 6.905 125.424 118.700 -0.302 0.000 2.411 61 N HA 0.130 4.869 4.740 -0.001 0.000 0.259 61 N C 0.569 175.871 175.510 -0.346 0.000 1.103 61 N CA -0.283 52.317 53.050 -0.751 0.000 0.954 61 N CB 1.024 39.208 38.487 -0.504 0.000 1.085 61 N HN 0.665 nan 8.380 nan 0.000 0.485 62 I N 2.227 122.623 120.570 -0.290 0.000 3.251 62 I HA 0.231 4.400 4.170 -0.001 0.000 0.277 62 I C 1.796 177.840 176.117 -0.122 0.000 1.268 62 I CA 0.439 61.672 61.300 -0.111 0.000 1.449 62 I CB -0.763 37.230 38.000 -0.011 0.000 1.083 62 I HN 0.418 nan 8.210 nan 0.000 0.464 63 A N 0.310 123.036 122.820 -0.156 0.000 1.972 63 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 63 A C 2.323 179.832 177.584 -0.125 0.000 1.169 63 A CA 2.291 54.255 52.037 -0.120 0.000 0.635 63 A CB -0.954 17.977 19.000 -0.114 0.000 0.810 63 A HN 0.480 nan 8.150 nan 0.000 0.446 64 T N -1.078 113.388 114.554 -0.145 0.000 2.975 64 T HA 0.147 4.496 4.350 -0.001 0.000 0.257 64 T C 0.379 174.972 174.700 -0.178 0.000 1.003 64 T CA -0.175 61.837 62.100 -0.146 0.000 0.932 64 T CB -0.067 68.729 68.868 -0.120 0.000 1.087 64 T HN 0.395 nan 8.240 nan 0.000 0.512 65 N N 2.161 120.765 118.700 -0.160 0.000 2.757 65 N HA 0.192 4.931 4.740 -0.001 0.000 0.296 65 N C -2.272 173.157 175.510 -0.134 0.000 1.874 65 N CA -0.999 51.956 53.050 -0.157 0.000 0.885 65 N CB 1.769 40.210 38.487 -0.076 0.000 1.242 65 N HN 0.281 nan 8.380 nan 0.000 0.488 66 P HA -0.069 nan 4.420 nan 0.000 0.221 66 P C 1.172 178.499 177.300 0.045 0.000 1.150 66 P CA 0.852 63.897 63.100 -0.092 0.000 0.800 66 P CB 0.176 31.806 31.700 -0.116 0.000 0.787 67 W N 1.026 122.284 121.300 -0.069 0.000 2.358 67 W HA -0.074 4.586 4.660 0.000 0.000 0.303 67 W C 2.579 179.003 176.519 -0.158 0.000 1.208 67 W CA 1.922 59.209 57.345 -0.096 0.000 1.274 67 W CB -2.290 27.125 29.460 -0.074 0.000 1.138 67 W HN 0.142 nan 8.180 nan 0.000 0.515 68 T N -1.048 113.510 114.554 0.006 0.000 2.857 68 T HA 0.045 4.394 4.350 -0.001 0.000 0.266 68 T C 2.053 176.748 174.700 -0.008 0.000 1.048 68 T CA 1.933 63.917 62.100 -0.192 0.000 1.139 68 T CB -0.365 68.089 68.868 -0.690 0.000 0.874 68 T HN -0.042 nan 8.240 nan 0.000 0.455 69 A N 1.466 124.321 122.820 0.059 0.000 1.917 69 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 69 A C 2.262 179.800 177.584 -0.078 0.000 1.182 69 A CA 2.069 54.099 52.037 -0.013 0.000 0.633 69 A CB -0.837 18.164 19.000 0.001 0.000 0.819 69 A HN 0.737 nan 8.150 nan 0.000 0.448 70 E N -0.786 119.386 120.200 -0.046 0.000 2.046 70 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 70 E C 2.106 178.621 176.600 -0.142 0.000 0.982 70 E CA 1.095 57.457 56.400 -0.062 0.000 0.800 70 E CB -0.134 29.568 29.700 0.004 0.000 0.756 70 E HN 0.608 nan 8.360 nan 0.000 0.449 71 K N 0.032 120.296 120.400 -0.226 0.000 2.127 71 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 71 K C 0.977 177.209 176.600 -0.614 0.000 1.047 71 K CA 1.446 57.465 56.287 -0.446 0.000 0.927 71 K CB -0.003 32.111 32.500 -0.644 0.000 0.716 71 K HN 0.188 nan 8.250 nan 0.000 0.450 72 Y N -0.818 119.426 120.300 -0.092 0.000 2.467 72 Y HA 0.259 4.808 4.550 -0.002 0.000 0.250 72 Y C 0.981 176.771 175.900 -0.183 0.000 1.155 72 Y CA 0.084 58.117 58.100 -0.112 0.000 1.249 72 Y CB 0.901 39.289 38.460 -0.120 0.000 1.146 72 Y HN 0.209 nan 8.280 nan 0.000 0.524 73 G N 1.135 109.876 108.800 -0.098 0.000 2.295 73 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.287 73 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.287 73 G C -0.276 174.533 174.900 -0.153 0.000 1.055 73 G CA 0.245 45.280 45.100 -0.109 0.000 0.922 73 G HN 0.128 nan 8.290 nan 0.000 0.503 74 V N 0.256 120.037 119.914 -0.222 0.000 2.455 74 V HA 0.246 4.366 4.120 -0.001 0.000 0.273 74 V C 1.164 177.154 176.094 -0.174 0.000 1.045 74 V CA 0.494 62.617 62.300 -0.295 0.000 0.976 74 V CB 1.480 32.963 31.823 -0.566 0.000 0.993 74 V HN 0.597 nan 8.190 nan 0.000 0.475 75 Q N 3.081 122.798 119.800 -0.140 0.000 2.217 75 Q HA 0.373 4.712 4.340 -0.001 0.000 0.217 75 Q C 0.722 176.676 176.000 -0.076 0.000 0.844 75 Q CA 0.269 56.016 55.803 -0.093 0.000 0.957 75 Q CB 1.639 30.328 28.738 -0.081 0.000 1.127 75 Q HN 0.930 nan 8.270 nan 0.000 0.503 76 G N -0.526 108.222 108.800 -0.086 0.000 2.559 76 G HA2 0.423 4.382 3.960 -0.001 0.000 0.291 76 G HA3 0.423 4.382 3.960 -0.001 0.000 0.291 76 G C -1.469 173.398 174.900 -0.056 0.000 1.424 76 G CA -0.265 44.801 45.100 -0.057 0.000 0.786 76 G HN -0.174 nan 8.290 nan 0.000 0.485 77 T N 2.112 116.656 114.554 -0.017 0.000 2.886 77 T HA 0.734 5.083 4.350 -0.001 0.000 0.292 77 T C -2.644 172.077 174.700 0.035 0.000 1.012 77 T CA -0.803 61.298 62.100 0.001 0.000 0.982 77 T CB 2.498 71.384 68.868 0.030 0.000 1.018 77 T HN 0.489 nan 8.240 nan 0.000 0.451 78 P HA 0.487 nan 4.420 nan 0.000 0.281 78 P C -1.055 176.059 177.300 -0.311 0.000 1.249 78 P CA -0.406 62.572 63.100 -0.204 0.000 0.810 78 P CB 0.952 32.448 31.700 -0.340 0.000 1.008 79 T N 2.206 116.559 114.554 -0.334 0.000 2.841 79 T HA 0.521 4.870 4.350 -0.001 0.000 0.285 79 T C -0.705 173.853 174.700 -0.237 0.000 0.991 79 T CA -0.054 61.898 62.100 -0.247 0.000 0.966 79 T CB 0.175 68.937 68.868 -0.178 0.000 0.962 79 T HN 0.099 nan 8.240 nan 0.000 0.438 80 F N 2.438 122.465 119.950 0.129 0.000 2.421 80 F HA 0.624 5.150 4.527 -0.002 0.000 0.337 80 F C 0.731 176.608 175.800 0.128 0.000 1.105 80 F CA -0.859 57.284 58.000 0.237 0.000 1.049 80 F CB 1.355 40.578 39.000 0.371 0.000 1.139 80 F HN 0.122 nan 8.300 nan 0.000 0.479 81 K N 2.908 123.602 120.400 0.490 0.000 2.464 81 K HA 0.449 4.768 4.320 -0.001 0.000 0.253 81 K C -1.850 175.001 176.600 0.420 0.000 0.933 81 K CA -0.814 55.649 56.287 0.293 0.000 0.801 81 K CB 2.771 35.391 32.500 0.199 0.000 1.271 81 K HN 0.600 nan 8.250 nan 0.000 0.430 82 F N 3.300 123.355 119.950 0.176 0.000 2.467 82 F HA 0.495 5.022 4.527 -0.001 0.000 0.336 82 F C -1.277 174.464 175.800 -0.098 0.000 1.123 82 F CA -0.707 57.393 58.000 0.167 0.000 0.964 82 F CB 0.738 39.894 39.000 0.260 0.000 1.136 82 F HN 0.367 nan 8.300 nan 0.000 0.447 83 F N 4.689 124.663 119.950 0.041 0.000 2.469 83 F HA 0.548 5.074 4.527 -0.002 0.000 0.332 83 F C -0.385 175.457 175.800 0.069 0.000 1.103 83 F CA -0.752 57.286 58.000 0.064 0.000 0.979 83 F CB 1.608 40.552 39.000 -0.093 0.000 1.137 83 F HN 0.329 nan 8.300 nan 0.000 0.463 84 C N 4.156 123.642 119.300 0.311 0.000 2.396 84 C HA 0.479 4.939 4.460 -0.001 0.000 0.321 84 C C 0.667 175.772 174.990 0.192 0.000 1.233 84 C CA -0.422 58.727 59.018 0.218 0.000 1.440 84 C CB -0.164 27.733 27.740 0.263 0.000 2.110 84 C HN 0.964 nan 8.230 nan 0.000 0.473 85 H N 1.753 120.895 119.070 0.120 0.000 1.452 85 H HA -0.276 4.279 4.556 -0.001 0.000 0.090 85 H C 1.525 176.912 175.328 0.099 0.000 1.010 85 H CA 2.062 58.161 56.048 0.085 0.000 1.901 85 H CB -1.230 28.579 29.762 0.078 0.000 2.257 85 H HN 0.851 nan 8.280 nan 0.000 0.961 86 G N 1.176 110.118 108.800 0.237 0.000 3.141 86 G HA2 0.200 4.159 3.960 -0.001 0.000 0.218 86 G HA3 0.200 4.159 3.960 -0.001 0.000 0.218 86 G C 0.510 175.611 174.900 0.334 0.000 1.170 86 G CA 0.050 45.262 45.100 0.185 0.000 0.769 86 G HN 0.193 nan 8.290 nan 0.000 0.546 87 R N 0.275 120.997 120.500 0.369 0.000 2.637 87 R HA 0.385 4.724 4.340 -0.001 0.000 0.291 87 R C -2.848 173.629 176.300 0.296 0.000 0.963 87 R CA -1.956 54.368 56.100 0.373 0.000 0.901 87 R CB 2.009 32.455 30.300 0.244 0.000 1.160 87 R HN -0.058 nan 8.270 nan 0.000 0.457 88 P HA -0.019 nan 4.420 nan 0.000 0.271 88 P C -0.113 177.162 177.300 -0.043 0.000 1.216 88 P CA 0.031 62.945 63.100 -0.310 0.000 0.776 88 P CB 1.032 32.569 31.700 -0.272 0.000 0.881 89 V N 2.542 122.462 119.914 0.010 0.000 3.539 89 V HA 0.432 4.551 4.120 -0.001 0.000 0.262 89 V C -0.842 175.356 176.094 0.174 0.000 1.381 89 V CA 0.194 62.559 62.300 0.108 0.000 1.060 89 V CB -0.082 31.823 31.823 0.137 0.000 0.842 89 V HN 0.651 nan 8.190 nan 0.000 0.445 90 W N 0.872 122.140 121.300 -0.053 0.000 3.363 90 W HA 0.577 5.236 4.660 -0.002 0.000 0.306 90 W C -1.513 175.006 176.519 -0.000 0.000 1.253 90 W CA -0.350 56.979 57.345 -0.027 0.000 1.195 90 W CB 0.892 30.325 29.460 -0.044 0.000 1.366 90 W HN 0.128 nan 8.180 nan 0.000 0.551 91 E N 3.892 123.442 120.200 -1.083 0.000 2.366 91 E HA 0.509 4.858 4.350 -0.001 0.000 0.278 91 E C -2.000 173.799 176.600 -1.335 0.000 0.923 91 E CA -0.730 55.000 56.400 -1.116 0.000 0.761 91 E CB 2.460 31.865 29.700 -0.491 0.000 1.231 91 E HN 0.409 nan 8.360 nan 0.000 0.443 92 Q N 2.173 121.399 119.800 -0.957 0.000 2.315 92 Q HA 0.472 4.811 4.340 -0.001 0.000 0.273 92 Q C -2.156 173.797 176.000 -0.077 0.000 1.053 92 Q CA -0.672 54.912 55.803 -0.365 0.000 0.817 92 Q CB 2.336 31.056 28.738 -0.030 0.000 1.326 92 Q HN 0.395 nan 8.270 nan 0.000 0.423 93 V N 2.882 122.763 119.914 -0.054 0.000 2.547 93 V HA 1.006 5.125 4.120 -0.001 0.000 0.299 93 V C 0.369 176.472 176.094 0.014 0.000 1.040 93 V CA 0.359 62.635 62.300 -0.041 0.000 0.913 93 V CB 1.199 32.966 31.823 -0.093 0.000 0.992 93 V HN 1.052 nan 8.190 nan 0.000 0.449 94 G N 3.123 111.931 108.800 0.013 0.000 2.570 94 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.686 94 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.686 94 G C -0.717 174.266 174.900 0.137 0.000 1.257 94 G CA -0.536 44.567 45.100 0.004 0.000 0.846 94 G HN 0.867 nan 8.290 nan 0.000 0.627 95 Q N 0.035 119.879 119.800 0.073 0.000 2.262 95 Q HA 0.444 4.784 4.340 -0.001 0.000 0.272 95 Q C 0.810 176.835 176.000 0.041 0.000 1.076 95 Q CA 0.084 55.974 55.803 0.146 0.000 0.905 95 Q CB -0.012 28.823 28.738 0.161 0.000 1.182 95 Q HN 0.753 nan 8.270 nan 0.000 0.390 96 I N 0.445 121.065 120.570 0.083 0.000 2.846 96 I HA 0.394 4.563 4.170 -0.001 0.000 0.307 96 I C -0.902 175.179 176.117 -0.060 0.000 1.053 96 I CA -1.513 59.772 61.300 -0.026 0.000 1.050 96 I CB 1.009 39.069 38.000 0.099 0.000 1.239 96 I HN 0.369 nan 8.210 nan 0.000 0.439 97 Y N 3.084 123.399 120.300 0.025 0.000 2.712 97 Y HA 0.119 4.668 4.550 -0.002 0.000 0.333 97 Y C -1.561 174.301 175.900 -0.064 0.000 1.225 97 Y CA -1.066 57.012 58.100 -0.038 0.000 1.499 97 Y CB -0.284 38.163 38.460 -0.022 0.000 1.288 97 Y HN 0.466 nan 8.280 nan 0.000 0.575 98 P HA -0.245 nan 4.420 nan 0.000 0.216 98 P C 1.562 178.946 177.300 0.140 0.000 1.150 98 P CA 2.467 65.543 63.100 -0.040 0.000 0.843 98 P CB 0.080 31.515 31.700 -0.442 0.000 0.787 99 S N -1.479 114.268 115.700 0.078 0.000 2.399 99 S HA -0.150 4.319 4.470 -0.001 0.000 0.231 99 S C 1.845 176.439 174.600 -0.009 0.000 1.022 99 S CA 1.045 59.253 58.200 0.013 0.000 0.983 99 S CB -1.345 61.852 63.200 -0.004 0.000 0.803 99 S HN -0.105 nan 8.310 nan 0.000 0.480 100 I N 1.691 122.299 120.570 0.064 0.000 2.179 100 I HA -0.007 4.162 4.170 -0.001 0.000 0.242 100 I C 2.343 178.471 176.117 0.018 0.000 1.088 100 I CA 0.352 61.691 61.300 0.066 0.000 1.357 100 I CB -1.365 36.723 38.000 0.147 0.000 1.051 100 I HN 0.324 nan 8.210 nan 0.000 0.409 101 L N 0.845 122.093 121.223 0.042 0.000 2.012 101 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 101 L C 2.508 179.289 176.870 -0.148 0.000 1.073 101 L CA 1.998 56.842 54.840 0.006 0.000 0.748 101 L CB -0.893 41.191 42.059 0.041 0.000 0.891 101 L HN 0.216 nan 8.230 nan 0.000 0.431 102 K N -0.843 119.378 120.400 -0.297 0.000 2.026 102 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 102 K C 1.854 178.218 176.600 -0.392 0.000 1.048 102 K CA 1.708 57.617 56.287 -0.631 0.000 0.929 102 K CB -0.096 31.899 32.500 -0.843 0.000 0.713 102 K HN 0.414 nan 8.250 nan 0.000 0.439 103 N N 0.581 119.115 118.700 -0.278 0.000 2.244 103 N HA -0.106 4.633 4.740 -0.001 0.000 0.183 103 N C 1.555 176.855 175.510 -0.350 0.000 1.016 103 N CA 1.241 54.139 53.050 -0.253 0.000 0.866 103 N CB -0.296 38.096 38.487 -0.159 0.000 0.980 103 N HN 0.276 nan 8.380 nan 0.000 0.430 104 A N 0.520 123.083 122.820 -0.428 0.000 1.968 104 A HA -0.002 4.317 4.320 -0.001 0.000 0.217 104 A C 2.444 179.554 177.584 -0.789 0.000 1.169 104 A CA 0.827 52.413 52.037 -0.750 0.000 0.638 104 A CB -0.572 17.742 19.000 -1.143 0.000 0.812 104 A HN 0.079 nan 8.150 nan 0.000 0.446 105 V N 0.404 119.993 119.914 -0.541 0.000 2.295 105 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 105 V C 2.662 178.466 176.094 -0.482 0.000 1.049 105 V CA 2.309 64.381 62.300 -0.380 0.000 1.024 105 V CB -0.831 30.859 31.823 -0.221 0.000 0.648 105 V HN 0.572 nan 8.190 nan 0.000 0.447 106 R N 0.120 120.291 120.500 -0.547 0.000 2.080 106 R HA -0.107 4.233 4.340 -0.001 0.000 0.236 106 R C 0.983 177.035 176.300 -0.413 0.000 1.137 106 R CA 1.273 57.103 56.100 -0.451 0.000 0.943 106 R CB -0.675 29.446 30.300 -0.299 0.000 0.846 106 R HN 0.505 nan 8.270 nan 0.000 0.431 110 Q N -0.420 119.239 119.800 -0.235 0.000 2.096 110 Q HA 0.071 4.410 4.340 -0.001 0.000 0.197 110 Q C 1.487 177.429 176.000 -0.097 0.000 0.964 110 Q CA 1.544 57.223 55.803 -0.207 0.000 0.838 110 Q CB -0.088 28.451 28.738 -0.331 0.000 0.906 110 Q HN 0.549 nan 8.270 nan 0.000 0.444 111 H N -0.551 118.435 119.070 -0.141 0.000 2.639 111 H HA 0.256 4.811 4.556 -0.001 0.000 0.267 111 H C 2.003 177.269 175.328 -0.102 0.000 0.958 111 H CA 0.623 56.604 56.048 -0.112 0.000 1.221 111 H CB -0.222 29.462 29.762 -0.132 0.000 1.446 111 H HN 0.336 nan 8.280 nan 0.000 0.512 112 G N 1.457 110.229 108.800 -0.048 0.000 2.469 112 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.220 112 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.220 112 G C 1.628 176.568 174.900 0.067 0.000 1.136 112 G CA 0.696 45.760 45.100 -0.060 0.000 0.759 112 G HN 0.281 nan 8.290 nan 0.000 0.562 113 E N 0.308 120.564 120.200 0.093 0.000 2.072 113 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 113 E C 2.405 179.066 176.600 0.101 0.000 0.985 113 E CA 1.076 57.556 56.400 0.133 0.000 0.801 113 E CB -0.275 29.506 29.700 0.136 0.000 0.750 113 E HN 0.439 nan 8.360 nan 0.000 0.452 114 E N 0.405 120.647 120.200 0.071 0.000 2.077 114 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 114 E C 2.163 178.781 176.600 0.030 0.000 0.989 114 E CA 1.098 57.523 56.400 0.041 0.000 0.800 114 E CB -0.380 29.331 29.700 0.018 0.000 0.746 114 E HN 0.198 nan 8.360 nan 0.000 0.452 115 C N -0.076 119.242 119.300 0.030 0.000 2.398 115 C HA -0.151 4.308 4.460 -0.001 0.000 0.276 115 C C 2.522 177.542 174.990 0.049 0.000 1.222 115 C CA 0.592 59.627 59.018 0.027 0.000 1.746 115 C CB -0.981 26.776 27.740 0.028 0.000 2.039 115 C HN 0.421 nan 8.230 nan 0.000 0.470 116 I N 0.737 121.354 120.570 0.078 0.000 2.315 116 I HA -0.113 4.056 4.170 -0.001 0.000 0.248 116 I C 2.610 178.769 176.117 0.071 0.000 1.117 116 I CA 1.386 62.743 61.300 0.095 0.000 1.404 116 I CB -0.672 37.417 38.000 0.148 0.000 1.071 116 I HN 0.256 nan 8.210 nan 0.000 0.419 117 R N 0.274 120.811 120.500 0.061 0.000 2.120 117 R HA -0.075 4.264 4.340 -0.001 0.000 0.234 117 R C 0.875 177.191 176.300 0.026 0.000 1.123 117 R CA 0.884 57.006 56.100 0.037 0.000 0.975 117 R CB -0.153 30.166 30.300 0.032 0.000 0.866 117 R HN 0.271 nan 8.270 nan 0.000 0.446 118 K N 1.326 121.740 120.400 0.024 0.000 3.129 118 K HA 0.102 4.421 4.320 -0.001 0.000 0.241 118 K C -0.492 176.118 176.600 0.018 0.000 1.239 118 K CA -0.031 56.264 56.287 0.013 0.000 1.239 118 K CB 0.747 33.248 32.500 0.001 0.000 1.347 118 K HN 0.097 nan 8.250 nan 0.000 0.435 119 S N -1.111 114.604 115.700 0.026 0.000 2.564 119 S HA 0.409 4.878 4.470 -0.001 0.000 0.274 119 S C -0.344 174.273 174.600 0.029 0.000 1.124 119 S CA -0.797 57.420 58.200 0.029 0.000 0.869 119 S CB 1.923 65.147 63.200 0.040 0.000 1.105 119 S HN -0.000 nan 8.310 nan 0.000 0.472 120 T N 3.432 118.001 114.554 0.026 0.000 2.799 120 T HA 0.621 4.970 4.350 -0.001 0.000 0.286 120 T C -1.898 172.821 174.700 0.032 0.000 0.973 120 T CA -0.658 61.457 62.100 0.025 0.000 1.035 120 T CB 0.333 69.211 68.868 0.018 0.000 0.932 120 T HN 0.648 nan 8.240 nan 0.000 0.469 121 P HA 0.000 nan 4.420 nan 0.000 0.216 121 P CA 0.000 63.124 63.100 0.041 0.000 0.800 121 P CB 0.000 31.724 31.700 0.040 0.000 0.726