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 1kqs_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 Q N 1.341 121.130 119.800 -0.019 0.000 2.193 2 Q HA 0.842 5.182 4.340 0.000 0.000 0.246 2 Q C -1.303 174.671 176.000 -0.043 0.000 0.959 2 Q CA -0.461 55.318 55.803 -0.041 0.000 0.904 2 Q CB 2.383 31.115 28.738 -0.011 0.000 1.238 2 Q HN 0.858 nan 8.270 nan 0.000 0.469 3 M N 1.821 121.385 119.600 -0.060 0.000 2.333 3 M HA 0.300 4.780 4.480 0.000 0.000 0.286 3 M C -2.769 173.610 176.300 0.132 0.000 1.113 3 M CA -1.485 53.814 55.300 -0.001 0.000 0.959 3 M CB 2.643 35.212 32.600 -0.053 0.000 1.776 3 M HN 0.208 nan 8.290 nan 0.000 0.492 4 P HA 0.071 nan 4.420 nan 0.000 0.268 4 P C -0.579 176.983 177.300 0.437 0.000 1.205 4 P CA 0.104 63.374 63.100 0.284 0.000 0.771 4 P CB 0.947 32.809 31.700 0.270 0.000 0.858 5 R N 3.535 124.241 120.500 0.342 0.000 2.092 5 R HA -0.011 4.329 4.340 0.000 0.000 0.231 5 R C 0.680 177.091 176.300 0.186 0.000 1.119 5 R CA 1.499 57.751 56.100 0.253 0.000 0.970 5 R CB 0.082 30.449 30.300 0.112 0.000 0.864 5 R HN 0.482 nan 8.270 nan 0.000 0.440 6 R N -0.891 119.734 120.500 0.208 0.000 2.744 6 R HA 0.432 4.772 4.340 0.000 0.000 0.279 6 R C -1.414 175.050 176.300 0.273 0.000 0.977 6 R CA -0.704 55.471 56.100 0.126 0.000 0.906 6 R CB 2.034 32.373 30.300 0.065 0.000 1.197 6 R HN 0.107 nan 8.270 nan 0.000 0.463 7 F N -1.441 118.604 119.950 0.158 0.000 2.725 7 F HA 0.369 4.896 4.527 0.000 0.000 0.311 7 F C -1.610 174.297 175.800 0.178 0.000 1.121 7 F CA -1.356 56.735 58.000 0.152 0.000 0.978 7 F CB 0.878 39.968 39.000 0.149 0.000 1.274 7 F HN 0.229 nan 8.300 nan 0.000 0.440 8 N N 1.740 120.672 118.700 0.386 0.000 2.513 8 N HA 0.517 5.257 4.740 0.000 0.000 0.268 8 N C -0.447 175.307 175.510 0.407 0.000 1.180 8 N CA 0.366 53.605 53.050 0.315 0.000 0.948 8 N CB 1.642 40.301 38.487 0.287 0.000 1.083 8 N HN 0.897 nan 8.380 nan 0.000 0.455 9 T N 0.487 115.126 114.554 0.142 0.000 2.722 9 T HA 0.118 4.468 4.350 0.000 0.000 0.314 9 T C -1.566 172.641 174.700 -0.821 0.000 1.675 9 T CA -0.662 61.320 62.100 -0.197 0.000 1.003 9 T CB 0.138 69.056 68.868 0.084 0.000 1.602 9 T HN 0.316 nan 8.240 nan 0.000 0.496 10 Y N 1.681 121.215 120.300 -1.276 0.000 2.511 10 Y HA 0.466 5.016 4.550 0.000 0.000 0.332 10 Y C 0.248 175.874 175.900 -0.457 0.000 1.177 10 Y CA -0.275 57.346 58.100 -0.797 0.000 1.422 10 Y CB 0.297 38.557 38.460 -0.334 0.000 1.271 10 Y HN 0.709 nan 8.280 nan 0.000 0.550 11 C N 10.587 129.339 119.300 -0.914 0.000 2.301 11 C HA 0.385 4.845 4.460 0.000 0.000 0.323 11 C C -1.054 173.342 174.990 -0.989 0.000 1.265 11 C CA -2.187 56.457 59.018 -0.625 0.000 1.503 11 C CB 0.367 28.042 27.740 -0.109 0.000 2.195 11 C HN 0.830 nan 8.230 nan 0.000 0.477 12 P HA -0.170 nan 4.420 nan 0.000 0.221 12 P C 0.855 177.902 177.300 -0.422 0.000 1.145 12 P CA 1.674 64.434 63.100 -0.566 0.000 0.795 12 P CB 0.074 31.452 31.700 -0.536 0.000 0.775 13 H N -1.115 117.845 119.070 -0.183 0.000 2.300 13 H HA 0.046 4.602 4.556 0.000 0.000 0.312 13 H C 2.291 177.559 175.328 -0.101 0.000 1.057 13 H CA 0.652 56.642 56.048 -0.097 0.000 1.380 13 H CB -1.182 28.542 29.762 -0.063 0.000 1.424 13 H HN 0.164 nan 8.280 nan 0.000 0.534 14 C N 1.154 120.449 119.300 -0.009 0.000 2.432 14 C HA -0.060 4.400 4.460 0.000 0.000 0.282 14 C C 1.274 176.230 174.990 -0.056 0.000 1.388 14 C CA 0.747 59.745 59.018 -0.033 0.000 1.777 14 C CB -1.389 26.320 27.740 -0.051 0.000 1.882 14 C HN 0.691 nan 8.230 nan 0.000 0.520 15 N N 1.035 119.634 118.700 -0.169 0.000 2.780 15 N HA -0.163 4.577 4.740 0.000 0.000 0.248 15 N C -0.505 175.047 175.510 0.070 0.000 1.102 15 N CA 1.533 54.539 53.050 -0.073 0.000 0.697 15 N CB -1.176 37.356 38.487 0.075 0.000 1.028 15 N HN 0.926 nan 8.380 nan 0.000 0.554 16 E N -1.496 118.635 120.200 -0.116 0.000 2.396 16 E HA 0.220 4.570 4.350 0.000 0.000 0.280 16 E C -1.420 175.252 176.600 0.121 0.000 1.065 16 E CA -0.820 55.679 56.400 0.164 0.000 0.831 16 E CB 0.412 30.189 29.700 0.128 0.000 1.272 16 E HN 0.154 nan 8.360 nan 0.000 0.443 17 H N 0.829 119.990 119.070 0.151 0.000 2.929 17 H HA 0.315 4.871 4.556 0.000 0.000 0.317 17 H C -0.500 174.892 175.328 0.108 0.000 1.031 17 H CA 0.865 57.001 56.048 0.146 0.000 1.466 17 H CB 0.836 30.696 29.762 0.163 0.000 1.482 17 H HN 0.342 nan 8.280 nan 0.000 0.561 18 Q N 1.141 121.043 119.800 0.169 0.000 2.534 18 Q HA 0.164 4.504 4.340 0.000 0.000 0.290 18 Q C -0.844 175.240 176.000 0.140 0.000 0.991 18 Q CA -0.983 54.886 55.803 0.110 0.000 0.783 18 Q CB 2.457 31.197 28.738 0.005 0.000 1.470 18 Q HN 0.667 nan 8.270 nan 0.000 0.406 19 E N 1.291 121.525 120.200 0.056 0.000 2.351 19 E HA 0.024 4.374 4.350 0.000 0.000 0.266 19 E C -1.132 175.424 176.600 -0.074 0.000 1.031 19 E CA 0.278 56.697 56.400 0.032 0.000 0.911 19 E CB 0.401 30.109 29.700 0.012 0.000 0.986 19 E HN 0.375 nan 8.360 nan 0.000 0.446 20 H N 2.523 121.450 119.070 -0.238 0.000 2.533 20 H HA 0.274 4.830 4.556 0.000 0.000 0.343 20 H C -0.502 174.641 175.328 -0.308 0.000 1.160 20 H CA -0.637 55.255 56.048 -0.261 0.000 1.218 20 H CB 1.386 30.970 29.762 -0.298 0.000 1.566 20 H HN 0.463 nan 8.280 nan 0.000 0.522 21 E N 2.108 122.251 120.200 -0.096 0.000 2.171 21 E HA 0.369 4.719 4.350 0.000 0.000 0.271 21 E C -1.173 175.353 176.600 -0.124 0.000 0.916 21 E CA -0.803 55.533 56.400 -0.107 0.000 0.774 21 E CB 1.393 31.033 29.700 -0.101 0.000 1.128 21 E HN 0.308 nan 8.360 nan 0.000 0.403 22 V N 4.286 124.135 119.914 -0.108 0.000 2.394 22 V HA 0.361 4.481 4.120 0.000 0.000 0.282 22 V C 0.028 175.915 176.094 -0.344 0.000 1.031 22 V CA -0.375 61.835 62.300 -0.151 0.000 0.881 22 V CB 1.320 33.256 31.823 0.188 0.000 0.982 22 V HN 0.690 nan 8.190 nan 0.000 0.451 23 E N 3.710 123.717 120.200 -0.321 0.000 2.340 23 E HA 0.433 4.783 4.350 0.000 0.000 0.273 23 E C -1.132 175.361 176.600 -0.178 0.000 0.891 23 E CA -0.956 55.231 56.400 -0.356 0.000 0.757 23 E CB 2.059 31.607 29.700 -0.254 0.000 1.231 23 E HN 0.582 nan 8.360 nan 0.000 0.439 24 K N 2.073 122.406 120.400 -0.111 0.000 2.349 24 K HA 0.176 4.496 4.320 0.000 0.000 0.288 24 K C -0.442 176.132 176.600 -0.044 0.000 1.058 24 K CA -0.424 55.860 56.287 -0.005 0.000 0.953 24 K CB 1.200 33.738 32.500 0.064 0.000 0.997 24 K HN 0.289 nan 8.250 nan 0.000 0.477 25 V N 5.451 125.341 119.914 -0.040 0.000 2.442 25 V HA -0.092 4.028 4.120 0.000 0.000 0.272 25 V C 0.798 176.877 176.094 -0.025 0.000 0.989 25 V CA 0.529 62.809 62.300 -0.034 0.000 1.123 25 V CB -0.850 30.960 31.823 -0.023 0.000 1.008 25 V HN 0.628 nan 8.190 nan 0.000 0.469 26 R N 3.399 123.882 120.500 -0.028 0.000 2.491 26 R HA 0.255 4.595 4.340 0.000 0.000 0.283 26 R C 0.532 176.823 176.300 -0.014 0.000 1.072 26 R CA -0.277 55.810 56.100 -0.021 0.000 1.048 26 R CB 0.513 30.797 30.300 -0.026 0.000 0.983 26 R HN 0.657 nan 8.270 nan 0.000 0.450 27 S N 0.800 116.494 115.700 -0.010 0.000 2.562 27 S HA 0.162 4.632 4.470 0.000 0.000 0.281 27 S C 0.437 175.035 174.600 -0.004 0.000 1.333 27 S CA -0.484 57.713 58.200 -0.005 0.000 1.052 27 S CB 1.273 64.472 63.200 -0.003 0.000 0.884 27 S HN 0.703 nan 8.310 nan 0.000 0.506 28 G N 1.516 110.316 108.800 -0.000 0.000 2.400 28 G HA2 0.466 4.426 3.960 0.000 0.000 0.301 28 G HA3 0.466 4.426 3.960 0.000 0.000 0.301 28 G C -0.397 174.504 174.900 0.003 0.000 1.154 28 G CA -0.721 44.379 45.100 0.001 0.000 0.852 28 G HN 0.637 nan 8.290 nan 0.000 0.511 29 R N 0.622 121.122 120.500 0.001 0.000 2.490 29 R HA 0.172 4.512 4.340 0.000 0.000 0.280 29 R C 0.269 176.572 176.300 0.005 0.000 1.077 29 R CA -0.219 55.882 56.100 0.002 0.000 1.065 29 R CB 0.511 30.810 30.300 -0.001 0.000 1.003 29 R HN 0.571 nan 8.270 nan 0.000 0.470 30 Q N 0.926 120.729 119.800 0.006 0.000 2.293 30 Q HA 0.056 4.396 4.340 0.000 0.000 0.251 30 Q C 0.927 176.930 176.000 0.005 0.000 0.930 30 Q CA 0.096 55.904 55.803 0.008 0.000 0.893 30 Q CB 1.610 30.354 28.738 0.009 0.000 1.215 30 Q HN 0.788 nan 8.270 nan 0.000 0.425 31 T N -2.104 112.454 114.554 0.007 0.000 3.054 31 T HA 0.115 4.465 4.350 0.000 0.000 0.259 31 T C 1.245 175.944 174.700 -0.001 0.000 1.092 31 T CA 0.429 62.531 62.100 0.004 0.000 1.121 31 T CB -0.002 68.871 68.868 0.009 0.000 0.912 31 T HN 0.945 nan 8.240 nan 0.000 0.489 32 G N 1.417 110.216 108.800 -0.002 0.000 2.176 32 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 32 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 32 G C 0.454 175.344 174.900 -0.017 0.000 1.024 32 G CA 0.566 45.657 45.100 -0.014 0.000 0.755 32 G HN 0.565 nan 8.290 nan 0.000 0.507 33 M N -1.543 118.057 119.600 -0.000 0.000 2.300 33 M HA 0.254 4.734 4.480 0.000 0.000 0.313 33 M C 0.965 177.282 176.300 0.030 0.000 0.988 33 M CA -0.269 55.035 55.300 0.006 0.000 1.012 33 M CB 0.537 33.145 32.600 0.012 0.000 1.586 33 M HN 0.009 nan 8.290 nan 0.000 0.562 34 K N 0.156 120.580 120.400 0.041 0.000 2.234 34 K HA -0.087 4.233 4.320 0.000 0.000 0.251 34 K C 0.395 177.066 176.600 0.119 0.000 1.011 34 K CA 0.147 56.491 56.287 0.094 0.000 0.889 34 K CB 0.173 32.733 32.500 0.100 0.000 1.011 34 K HN 0.222 nan 8.250 nan 0.000 0.505 35 W N 1.756 123.071 121.300 0.025 0.000 2.342 35 W HA -0.187 4.473 4.660 0.000 0.000 0.297 35 W C 1.398 177.947 176.519 0.050 0.000 1.213 35 W CA 1.055 58.419 57.345 0.031 0.000 1.251 35 W CB -0.162 29.318 29.460 0.033 0.000 1.136 35 W HN 0.580 nan 8.180 nan 0.000 0.526 36 I N 1.252 121.763 120.570 -0.098 0.000 2.493 36 I HA -0.253 3.917 4.170 0.000 0.000 0.254 36 I C 1.873 177.830 176.117 -0.266 0.000 1.160 36 I CA 1.873 62.983 61.300 -0.317 0.000 1.445 36 I CB -0.628 37.401 38.000 0.049 0.000 1.086 36 I HN -0.032 nan 8.210 nan 0.000 0.433 37 D N 0.342 120.640 120.400 -0.170 0.000 2.117 37 D HA -0.134 4.506 4.640 0.000 0.000 0.198 37 D C 2.218 178.368 176.300 -0.250 0.000 0.982 37 D CA 1.021 54.920 54.000 -0.169 0.000 0.828 37 D CB -0.159 40.588 40.800 -0.087 0.000 0.967 37 D HN 0.437 nan 8.370 nan 0.000 0.464 38 R N 0.711 121.057 120.500 -0.256 0.000 2.090 38 R HA -0.066 4.274 4.340 0.000 0.000 0.228 38 R C 2.326 178.418 176.300 -0.346 0.000 1.110 38 R CA 0.567 56.520 56.100 -0.244 0.000 0.973 38 R CB -0.304 29.899 30.300 -0.161 0.000 0.869 38 R HN 0.259 nan 8.270 nan 0.000 0.440 39 Q N 1.354 120.833 119.800 -0.536 0.000 2.119 39 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 39 Q C 2.230 177.915 176.000 -0.525 0.000 0.972 39 Q CA 1.281 56.792 55.803 -0.486 0.000 0.847 39 Q CB 0.062 28.363 28.738 -0.728 0.000 0.903 39 Q HN 0.223 nan 8.270 nan 0.000 0.433 40 R N 0.251 120.234 120.500 -0.862 0.000 2.070 40 R HA -0.167 4.173 4.340 0.000 0.000 0.233 40 R C 1.952 177.769 176.300 -0.805 0.000 1.137 40 R CA 1.908 57.044 56.100 -1.607 0.000 0.945 40 R CB -0.049 29.567 30.300 -1.140 0.000 0.845 40 R HN 0.358 nan 8.270 nan 0.000 0.430 41 E N -0.162 119.754 120.200 -0.472 0.000 2.038 41 E HA -0.229 4.121 4.350 0.000 0.000 0.195 41 E C 2.283 178.747 176.600 -0.226 0.000 1.000 41 E CA 1.152 57.381 56.400 -0.285 0.000 0.803 41 E CB -0.158 29.422 29.700 -0.200 0.000 0.750 41 E HN 0.280 nan 8.360 nan 0.000 0.448 42 R N 0.593 120.966 120.500 -0.211 0.000 2.080 42 R HA -0.135 4.205 4.340 0.000 0.000 0.236 42 R C 1.781 178.025 176.300 -0.093 0.000 1.137 42 R CA 1.681 57.705 56.100 -0.127 0.000 0.943 42 R CB -0.139 30.099 30.300 -0.103 0.000 0.846 42 R HN 0.099 nan 8.270 nan 0.000 0.431 43 N N -0.152 118.487 118.700 -0.102 0.000 2.494 43 N HA -0.011 4.729 4.740 0.000 0.000 0.182 43 N C -0.301 175.217 175.510 0.014 0.000 1.076 43 N CA 0.438 53.494 53.050 0.010 0.000 0.908 43 N CB 0.384 38.977 38.487 0.178 0.000 0.967 43 N HN -0.043 nan 8.380 nan 0.000 0.449 44 S N -0.201 115.448 115.700 -0.084 0.000 2.465 44 S HA 0.644 5.114 4.470 0.000 0.000 0.279 44 S C 0.679 175.259 174.600 -0.034 0.000 1.201 44 S CA -0.481 57.689 58.200 -0.049 0.000 1.053 44 S CB 1.303 64.426 63.200 -0.128 0.000 0.953 44 S HN 0.410 nan 8.310 nan 0.000 0.488 45 G N 2.099 110.897 108.800 -0.005 0.000 3.039 45 G HA2 0.520 4.480 3.960 0.000 0.000 0.202 45 G HA3 0.520 4.480 3.960 0.000 0.000 0.202 45 G C -0.839 174.062 174.900 0.001 0.000 1.151 45 G CA -0.868 44.228 45.100 -0.007 0.000 0.836 45 G HN 0.606 nan 8.290 nan 0.000 0.598 46 I N 2.116 122.687 120.570 0.002 0.000 2.618 46 I HA 0.393 4.563 4.170 0.000 0.000 0.284 46 I C 1.209 177.331 176.117 0.009 0.000 1.146 46 I CA 1.469 62.772 61.300 0.004 0.000 1.425 46 I CB 0.101 38.103 38.000 0.003 0.000 1.383 46 I HN 1.186 nan 8.210 nan 0.000 0.562 47 G N 4.923 113.729 108.800 0.009 0.000 2.782 47 G HA2 -0.290 3.671 3.960 0.000 0.000 0.228 47 G HA3 -0.290 3.671 3.960 0.000 0.000 0.228 47 G C -0.246 174.665 174.900 0.018 0.000 1.372 47 G CA -0.469 44.638 45.100 0.012 0.000 0.862 47 G HN 0.887 nan 8.290 nan 0.000 0.547 48 N N 0.268 118.979 118.700 0.019 0.000 2.292 48 N HA 0.149 4.889 4.740 0.000 0.000 0.242 48 N C 0.568 176.103 175.510 0.041 0.000 1.243 48 N CA 1.013 54.079 53.050 0.026 0.000 0.851 48 N CB 0.326 38.825 38.487 0.020 0.000 1.093 48 N HN 0.458 nan 8.380 nan 0.000 0.450 49 D N 2.027 122.464 120.400 0.061 0.000 2.463 49 D HA 0.201 4.841 4.640 0.000 0.000 0.224 49 D C 1.273 177.641 176.300 0.113 0.000 1.174 49 D CA 0.580 54.647 54.000 0.111 0.000 0.829 49 D CB -0.346 40.549 40.800 0.158 0.000 0.993 49 D HN 0.742 nan 8.370 nan 0.000 0.497 50 G N 3.052 111.878 108.800 0.043 0.000 2.622 50 G HA2 -0.468 3.492 3.960 0.000 0.000 0.307 50 G HA3 -0.468 3.492 3.960 0.000 0.000 0.307 50 G C 1.255 176.116 174.900 -0.065 0.000 1.226 50 G CA 0.948 46.041 45.100 -0.012 0.000 0.997 50 G HN 0.412 nan 8.290 nan 0.000 0.551 51 K N 0.016 120.300 120.400 -0.194 0.000 2.103 51 K HA 0.066 4.386 4.320 0.000 0.000 0.207 51 K C 2.336 178.778 176.600 -0.264 0.000 1.048 51 K CA 2.333 58.444 56.287 -0.294 0.000 0.930 51 K CB -0.412 31.795 32.500 -0.489 0.000 0.716 51 K HN 0.462 nan 8.250 nan 0.000 0.444 52 F N 1.760 121.696 119.950 -0.023 0.000 2.722 52 F HA 0.008 4.535 4.527 0.000 0.000 0.298 52 F C 1.620 177.407 175.800 -0.022 0.000 1.175 52 F CA 0.233 58.215 58.000 -0.030 0.000 1.462 52 F CB 0.211 39.184 39.000 -0.044 0.000 1.111 52 F HN 0.028 nan 8.300 nan 0.000 0.592 53 S N -0.937 114.829 115.700 0.109 0.000 2.556 53 S HA 0.080 4.550 4.470 0.000 0.000 0.216 53 S C 0.696 175.317 174.600 0.035 0.000 0.970 53 S CA -0.183 58.057 58.200 0.066 0.000 0.912 53 S CB -0.019 63.208 63.200 0.045 0.000 0.790 53 S HN 0.167 nan 8.310 nan 0.000 0.504 54 K N 1.775 122.188 120.400 0.022 0.000 2.126 54 K HA 0.431 4.751 4.320 0.000 0.000 0.257 54 K C -0.219 176.391 176.600 0.018 0.000 1.007 54 K CA -0.360 55.932 56.287 0.007 0.000 0.928 54 K CB 1.140 33.630 32.500 -0.016 0.000 1.013 54 K HN 0.089 nan 8.250 nan 0.000 0.473 55 V N -0.973 118.948 119.914 0.012 0.000 2.823 55 V HA 0.402 4.522 4.120 0.000 0.000 0.312 55 V C -2.467 173.633 176.094 0.010 0.000 1.072 55 V CA -2.430 59.878 62.300 0.014 0.000 0.937 55 V CB 0.811 32.641 31.823 0.012 0.000 1.013 55 V HN 0.655 nan 8.190 nan 0.000 0.430 56 P HA 0.012 nan 4.420 nan 0.000 0.251 56 P C 1.231 178.534 177.300 0.006 0.000 1.116 56 P CA 1.485 64.591 63.100 0.009 0.000 0.776 56 P CB -0.075 31.631 31.700 0.008 0.000 0.701 57 G N 2.461 111.264 108.800 0.005 0.000 2.863 57 G HA2 0.121 4.081 3.960 0.000 0.000 0.217 57 G HA3 0.121 4.081 3.960 0.000 0.000 0.217 57 G C 0.689 175.591 174.900 0.003 0.000 1.315 57 G CA 0.999 46.100 45.100 0.003 0.000 0.796 57 G HN 0.943 nan 8.290 nan 0.000 0.669 58 G N -2.232 106.570 108.800 0.003 0.000 2.399 58 G HA2 0.427 4.387 3.960 0.000 0.000 0.256 58 G HA3 0.427 4.387 3.960 0.000 0.000 0.256 58 G C -2.286 172.615 174.900 0.001 0.000 1.236 58 G CA 0.150 45.251 45.100 0.002 0.000 0.914 58 G HN 0.385 nan 8.290 nan 0.000 0.482 59 D N 0.108 120.508 120.400 0.001 0.000 2.857 59 D HA 0.542 5.182 4.640 0.000 0.000 0.227 59 D C -0.851 175.449 176.300 -0.000 0.000 1.192 59 D CA -0.500 53.499 54.000 -0.001 0.000 0.857 59 D CB 2.725 43.524 40.800 -0.002 0.000 1.645 59 D HN 0.358 nan 8.370 nan 0.000 0.482 60 K N 1.992 122.391 120.400 -0.001 0.000 2.143 60 K HA 0.340 4.660 4.320 0.000 0.000 0.272 60 K C -1.409 175.191 176.600 -0.001 0.000 1.001 60 K CA -1.577 54.710 56.287 0.000 0.000 0.915 60 K CB 0.905 33.405 32.500 0.000 0.000 1.047 60 K HN 0.021 nan 8.250 nan 0.000 0.458 61 P HA -0.159 nan 4.420 nan 0.000 0.218 61 P C -0.496 176.803 177.300 -0.001 0.000 1.150 61 P CA 1.272 64.372 63.100 0.001 0.000 0.841 61 P CB 0.226 31.928 31.700 0.004 0.000 0.784 62 T N -0.014 114.539 114.554 -0.003 0.000 2.956 62 T HA 0.326 4.676 4.350 0.000 0.000 0.312 62 T C -0.517 174.173 174.700 -0.016 0.000 1.151 62 T CA -0.862 61.233 62.100 -0.008 0.000 1.024 62 T CB 2.399 71.266 68.868 -0.001 0.000 1.140 62 T HN -0.175 nan 8.240 nan 0.000 0.473 63 K N 2.027 122.408 120.400 -0.032 0.000 2.098 63 K HA 0.517 4.837 4.320 0.000 0.000 0.258 63 K C 0.048 176.601 176.600 -0.079 0.000 0.973 63 K CA -0.757 55.502 56.287 -0.046 0.000 0.898 63 K CB 1.776 34.246 32.500 -0.049 0.000 1.057 63 K HN 0.470 nan 8.250 nan 0.000 0.447 64 K N 0.628 120.977 120.400 -0.084 0.000 2.102 64 K HA 0.156 4.476 4.320 0.000 0.000 0.244 64 K C 0.066 176.521 176.600 -0.243 0.000 1.021 64 K CA -0.236 55.969 56.287 -0.138 0.000 0.913 64 K CB 0.462 32.919 32.500 -0.071 0.000 1.062 64 K HN 0.356 nan 8.250 nan 0.000 0.485 65 T N 1.693 115.979 114.554 -0.447 0.000 2.799 65 T HA -0.011 4.339 4.350 0.000 0.000 0.296 65 T C -0.544 173.984 174.700 -0.287 0.000 0.947 65 T CA 0.242 62.005 62.100 -0.562 0.000 1.141 65 T CB 0.057 68.152 68.868 -1.288 0.000 0.891 65 T HN 0.386 nan 8.240 nan 0.000 0.533 66 D N 4.983 125.270 120.400 -0.188 0.000 2.458 66 D HA 0.419 5.059 4.640 0.000 0.000 0.258 66 D C -0.495 175.761 176.300 -0.072 0.000 1.134 66 D CA -0.346 53.599 54.000 -0.090 0.000 0.915 66 D CB -0.062 40.701 40.800 -0.062 0.000 1.028 66 D HN 0.359 nan 8.370 nan 0.000 0.508 67 L N 1.591 122.776 121.223 -0.062 0.000 2.256 67 L HA 0.613 4.953 4.340 0.000 0.000 0.261 67 L C 0.229 177.018 176.870 -0.134 0.000 1.022 67 L CA -1.123 53.644 54.840 -0.121 0.000 0.828 67 L CB 1.975 43.890 42.059 -0.240 0.000 1.374 67 L HN -0.037 nan 8.230 nan 0.000 0.436 68 K N 0.784 121.031 120.400 -0.254 0.000 2.463 68 K HA 0.444 4.764 4.320 0.000 0.000 0.255 68 K C -1.877 174.519 176.600 -0.340 0.000 0.942 68 K CA -0.602 55.580 56.287 -0.175 0.000 0.814 68 K CB 1.886 34.327 32.500 -0.099 0.000 1.122 68 K HN 0.285 nan 8.250 nan 0.000 0.425 69 Y N 2.347 122.554 120.300 -0.156 0.000 2.434 69 Y HA 0.286 4.836 4.550 0.000 0.000 0.341 69 Y C 0.235 176.185 175.900 0.084 0.000 0.965 69 Y CA -0.733 57.303 58.100 -0.106 0.000 1.205 69 Y CB 0.825 39.052 38.460 -0.387 0.000 1.121 69 Y HN 0.180 nan 8.280 nan 0.000 0.507 70 R N 2.018 122.593 120.500 0.125 0.000 2.229 70 R HA 0.366 4.706 4.340 0.000 0.000 0.328 70 R C -0.571 175.660 176.300 -0.116 0.000 1.009 70 R CA -0.637 55.495 56.100 0.052 0.000 0.864 70 R CB 1.308 31.590 30.300 -0.030 0.000 1.085 70 R HN 0.691 nan 8.270 nan 0.000 0.453 71 C N 2.533 121.677 119.300 -0.261 0.000 2.637 71 C HA 0.190 4.650 4.460 0.000 0.000 0.418 71 C C 1.973 176.781 174.990 -0.304 0.000 1.319 71 C CA -0.052 58.596 59.018 -0.617 0.000 1.949 71 C CB -0.084 27.391 27.740 -0.443 0.000 2.639 71 C HN 1.012 nan 8.230 nan 0.000 0.594 72 G N 2.431 111.064 108.800 -0.279 0.000 2.848 72 G HA2 -0.018 3.942 3.960 0.000 0.000 0.208 72 G HA3 -0.018 3.942 3.960 0.000 0.000 0.208 72 G C 1.249 176.087 174.900 -0.104 0.000 1.152 72 G CA 0.761 45.773 45.100 -0.148 0.000 0.789 72 G HN 0.913 nan 8.290 nan 0.000 0.531 73 E N -0.945 119.189 120.200 -0.110 0.000 2.367 73 E HA -0.030 4.320 4.350 0.000 0.000 0.204 73 E C 2.156 178.718 176.600 -0.064 0.000 0.840 73 E CA 0.557 56.914 56.400 -0.070 0.000 1.051 73 E CB 0.020 29.688 29.700 -0.054 0.000 1.051 73 E HN 0.304 nan 8.360 nan 0.000 0.509 74 C N -0.609 118.646 119.300 -0.074 0.000 2.634 74 C HA 0.524 4.984 4.460 0.000 0.000 0.268 74 C C 1.847 176.798 174.990 -0.065 0.000 1.322 74 C CA 0.772 59.754 59.018 -0.059 0.000 1.737 74 C CB -0.443 27.270 27.740 -0.045 0.000 1.976 74 C HN 0.611 nan 8.230 nan 0.000 0.547 75 G N 1.026 109.781 108.800 -0.075 0.000 2.184 75 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 75 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 75 G C -0.043 174.826 174.900 -0.053 0.000 0.975 75 G CA 0.601 45.661 45.100 -0.066 0.000 0.642 75 G HN 0.724 nan 8.290 nan 0.000 0.536 76 K N 0.882 121.254 120.400 -0.046 0.000 2.234 76 K HA 0.671 4.991 4.320 0.000 0.000 0.282 76 K C 0.537 177.222 176.600 0.142 0.000 1.039 76 K CA 0.186 56.449 56.287 -0.039 0.000 0.928 76 K CB 1.588 33.934 32.500 -0.257 0.000 1.039 76 K HN 0.435 nan 8.250 nan 0.000 0.470 77 A N 3.040 125.953 122.820 0.156 0.000 2.269 77 A HA 0.444 4.764 4.320 0.000 0.000 0.319 77 A C -0.681 177.150 177.584 0.411 0.000 1.110 77 A CA -0.555 51.633 52.037 0.252 0.000 0.847 77 A CB 0.503 19.572 19.000 0.115 0.000 1.161 77 A HN 0.934 nan 8.150 nan 0.000 0.497 78 H N -0.298 118.934 119.070 0.270 0.000 2.961 78 H HA 0.653 5.209 4.556 0.000 0.000 0.371 78 H C -1.908 173.569 175.328 0.248 0.000 1.190 78 H CA -0.977 55.197 56.048 0.210 0.000 1.138 78 H CB 0.615 30.409 29.762 0.055 0.000 1.816 78 H HN 0.500 nan 8.280 nan 0.000 0.551 79 L N 1.866 123.176 121.223 0.145 0.000 2.360 79 L HA 0.616 4.956 4.340 0.000 0.000 0.271 79 L C 0.467 177.409 176.870 0.121 0.000 1.057 79 L CA -0.809 54.108 54.840 0.127 0.000 0.803 79 L CB 1.279 43.410 42.059 0.120 0.000 1.207 79 L HN 0.535 nan 8.230 nan 0.000 0.445 80 R N 0.267 120.857 120.500 0.150 0.000 2.836 80 R HA 0.332 4.672 4.340 0.000 0.000 0.269 80 R C -1.059 175.335 176.300 0.157 0.000 1.010 80 R CA -1.033 55.130 56.100 0.104 0.000 0.930 80 R CB 1.994 32.259 30.300 -0.057 0.000 1.218 80 R HN 0.531 nan 8.270 nan 0.000 0.473 81 E N 0.526 120.811 120.200 0.142 0.000 2.465 81 E HA 0.043 4.393 4.350 0.000 0.000 0.260 81 E C -0.045 176.692 176.600 0.228 0.000 0.980 81 E CA 0.201 56.692 56.400 0.153 0.000 0.927 81 E CB 0.819 30.601 29.700 0.137 0.000 0.934 81 E HN 0.629 nan 8.360 nan 0.000 0.459 82 G N 3.061 111.947 108.800 0.143 0.000 2.477 82 G HA2 0.397 4.357 3.960 0.000 0.000 0.304 82 G HA3 0.397 4.357 3.960 0.000 0.000 0.304 82 G C -1.347 173.649 174.900 0.159 0.000 1.175 82 G CA -0.659 44.470 45.100 0.048 0.000 0.907 82 G HN 0.620 nan 8.290 nan 0.000 0.509 83 W N -0.043 121.278 121.300 0.035 0.000 3.022 83 W HA 0.648 5.308 4.660 0.000 0.000 0.335 83 W C -0.162 176.363 176.519 0.009 0.000 1.133 83 W CA -1.739 55.617 57.345 0.018 0.000 1.219 83 W CB 1.030 30.497 29.460 0.013 0.000 1.409 83 W HN 0.466 nan 8.180 nan 0.000 0.507 84 R N 2.711 123.284 120.500 0.122 0.000 2.549 84 R HA 0.313 4.653 4.340 0.000 0.000 0.336 84 R C -0.268 176.071 176.300 0.066 0.000 0.891 84 R CA 0.827 56.954 56.100 0.045 0.000 1.102 84 R CB -0.106 30.237 30.300 0.072 0.000 0.899 84 R HN 0.592 nan 8.270 nan 0.000 0.407 85 A N 2.399 125.183 122.820 -0.059 0.000 2.457 85 A HA 0.409 4.729 4.320 0.000 0.000 0.283 85 A C 1.056 178.615 177.584 -0.042 0.000 1.166 85 A CA -0.473 51.548 52.037 -0.027 0.000 0.740 85 A CB 1.543 20.471 19.000 -0.119 0.000 1.181 85 A HN 0.781 nan 8.150 nan 0.000 0.446 86 G N 1.140 109.937 108.800 -0.006 0.000 2.503 86 G HA2 -0.056 3.904 3.960 0.000 0.000 0.221 86 G HA3 -0.056 3.904 3.960 0.000 0.000 0.221 86 G C 0.834 175.718 174.900 -0.026 0.000 1.131 86 G CA 1.347 46.440 45.100 -0.013 0.000 0.756 86 G HN 0.818 nan 8.290 nan 0.000 0.572 87 R N -1.758 118.724 120.500 -0.030 0.000 2.680 87 R HA 0.572 4.912 4.340 0.000 0.000 0.269 87 R C -2.384 173.875 176.300 -0.068 0.000 1.026 87 R CA -0.865 55.209 56.100 -0.043 0.000 0.889 87 R CB 1.392 31.677 30.300 -0.025 0.000 1.241 87 R HN 0.087 nan 8.270 nan 0.000 0.463 88 L N 2.431 123.588 121.223 -0.110 0.000 2.491 88 L HA 0.455 4.795 4.340 0.000 0.000 0.267 88 L C -1.484 175.218 176.870 -0.281 0.000 0.971 88 L CA -0.026 54.689 54.840 -0.207 0.000 0.857 88 L CB 1.932 43.817 42.059 -0.289 0.000 1.226 88 L HN 0.646 nan 8.230 nan 0.000 0.408 89 E N 4.467 124.512 120.200 -0.258 0.000 2.158 89 E HA 0.438 4.788 4.350 0.000 0.000 0.271 89 E C -1.282 175.171 176.600 -0.246 0.000 0.911 89 E CA -0.564 55.731 56.400 -0.176 0.000 0.767 89 E CB 1.553 31.229 29.700 -0.040 0.000 1.120 89 E HN 0.334 nan 8.360 nan 0.000 0.405 90 F N 1.459 121.431 119.950 0.037 0.000 2.389 90 F HA 0.159 4.686 4.527 0.000 0.000 0.337 90 F C 0.904 176.732 175.800 0.047 0.000 1.112 90 F CA -0.477 57.553 58.000 0.050 0.000 1.192 90 F CB 0.716 39.741 39.000 0.042 0.000 1.185 90 F HN 0.209 nan 8.300 nan 0.000 0.552 91 Q N 3.268 123.203 119.800 0.225 0.000 2.421 91 Q HA 0.313 4.653 4.340 0.000 0.000 0.242 91 Q C -0.527 175.560 176.000 0.145 0.000 1.024 91 Q CA -0.384 55.506 55.803 0.146 0.000 0.891 91 Q CB 1.006 29.808 28.738 0.106 0.000 1.222 91 Q HN 0.703 nan 8.270 nan 0.000 0.483 92 E N 0.000 120.270 120.200 0.116 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.451 56.400 0.085 0.000 0.976 92 E CB 0.000 29.745 29.700 0.075 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440