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 3kpr_1_G DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.128 176.117 0.018 0.000 1.063 1 I CA 0.000 61.258 61.300 -0.071 0.000 1.566 1 I CB 0.000 37.926 38.000 -0.124 0.000 1.214 2 Q N 1.988 121.828 119.800 0.066 0.000 2.310 2 Q HA 0.683 5.023 4.340 0.000 0.000 0.270 2 Q C -1.332 174.757 176.000 0.148 0.000 1.025 2 Q CA -0.810 55.083 55.803 0.151 0.000 0.772 2 Q CB 2.725 31.540 28.738 0.127 0.000 1.253 2 Q HN 0.472 nan 8.270 nan 0.000 0.450 3 R N 1.228 121.859 120.500 0.218 0.000 2.476 3 R HA 0.361 4.701 4.340 0.000 0.000 0.305 3 R C -0.670 175.693 176.300 0.105 0.000 0.965 3 R CA -0.605 55.589 56.100 0.157 0.000 0.867 3 R CB 2.241 32.639 30.300 0.165 0.000 1.176 3 R HN 0.448 nan 8.270 nan 0.000 0.447 4 T N 4.667 119.253 114.554 0.054 0.000 2.870 4 T HA 0.193 4.543 4.350 0.000 0.000 0.300 4 T C -2.064 172.620 174.700 -0.027 0.000 0.989 4 T CA -1.294 60.797 62.100 -0.015 0.000 1.139 4 T CB 0.558 69.437 68.868 0.018 0.000 0.920 4 T HN 0.305 nan 8.240 nan 0.000 0.537 5 P HA 0.253 nan 4.420 nan 0.000 0.276 5 P C -0.747 176.553 177.300 -0.000 0.000 1.230 5 P CA -0.372 62.712 63.100 -0.026 0.000 0.776 5 P CB 0.601 32.151 31.700 -0.250 0.000 0.888 6 K N 2.940 123.368 120.400 0.045 0.000 2.174 6 K HA 0.502 4.822 4.320 0.000 0.000 0.275 6 K C 0.044 176.652 176.600 0.013 0.000 1.015 6 K CA -0.500 55.805 56.287 0.029 0.000 0.933 6 K CB 0.619 33.143 32.500 0.039 0.000 1.025 6 K HN 0.444 nan 8.250 nan 0.000 0.463 7 I N 2.037 122.629 120.570 0.037 0.000 2.545 7 I HA 0.224 4.394 4.170 0.000 0.000 0.292 7 I C -0.607 175.594 176.117 0.139 0.000 1.040 7 I CA -0.700 60.637 61.300 0.062 0.000 1.068 7 I CB 2.008 40.029 38.000 0.035 0.000 1.251 7 I HN 0.380 nan 8.210 nan 0.000 0.424 8 Q N 5.063 125.008 119.800 0.242 0.000 2.274 8 Q HA 0.525 4.865 4.340 0.000 0.000 0.268 8 Q C -1.472 174.809 176.000 0.468 0.000 1.015 8 Q CA -0.737 55.280 55.803 0.356 0.000 0.775 8 Q CB 3.366 32.346 28.738 0.403 0.000 1.256 8 Q HN 0.432 nan 8.270 nan 0.000 0.442 9 V N 3.987 124.138 119.914 0.395 0.000 2.370 9 V HA 0.588 4.708 4.120 0.000 0.000 0.283 9 V C -0.818 175.616 176.094 0.567 0.000 1.023 9 V CA -0.588 61.917 62.300 0.342 0.000 0.857 9 V CB -0.143 31.851 31.823 0.284 0.000 0.985 9 V HN 0.710 nan 8.190 nan 0.000 0.443 10 Y N 1.737 122.199 120.300 0.269 0.000 2.689 10 Y HA 0.791 5.342 4.550 0.000 0.000 0.333 10 Y C -0.320 175.661 175.900 0.136 0.000 1.208 10 Y CA -1.344 56.968 58.100 0.353 0.000 1.055 10 Y CB 1.065 39.659 38.460 0.223 0.000 1.304 10 Y HN 0.539 nan 8.280 nan 0.000 0.455 11 S N 0.860 116.794 115.700 0.390 0.000 2.593 11 S HA 0.456 4.926 4.470 0.000 0.000 0.297 11 S C 0.703 175.428 174.600 0.208 0.000 1.112 11 S CA -0.709 57.594 58.200 0.172 0.000 1.043 11 S CB 2.234 65.681 63.200 0.412 0.000 1.054 11 S HN 1.003 nan 8.310 nan 0.000 0.516 12 R N 0.651 121.181 120.500 0.050 0.000 2.081 12 R HA -0.073 4.267 4.340 0.000 0.000 0.235 12 R C 0.019 176.188 176.300 -0.220 0.000 1.131 12 R CA 1.307 57.325 56.100 -0.137 0.000 0.960 12 R CB -0.175 29.929 30.300 -0.327 0.000 0.856 12 R HN 0.769 nan 8.270 nan 0.000 0.436 13 H N -0.573 118.618 119.070 0.202 0.000 2.621 13 H HA 0.345 4.901 4.556 0.000 0.000 0.360 13 H C -2.332 173.108 175.328 0.186 0.000 1.163 13 H CA -3.042 53.102 56.048 0.159 0.000 1.194 13 H CB 1.130 30.964 29.762 0.121 0.000 1.649 13 H HN 0.013 nan 8.280 nan 0.000 0.532 14 P HA -0.005 nan 4.420 nan 0.000 0.262 14 P C -0.435 176.999 177.300 0.222 0.000 1.182 14 P CA 0.104 63.335 63.100 0.218 0.000 0.761 14 P CB 0.254 32.042 31.700 0.147 0.000 0.795 15 A N 3.269 126.248 122.820 0.264 0.000 2.520 15 A HA 0.184 4.504 4.320 0.000 0.000 0.245 15 A C 0.344 178.018 177.584 0.150 0.000 1.072 15 A CA 0.256 52.458 52.037 0.275 0.000 0.761 15 A CB -0.307 18.957 19.000 0.440 0.000 1.004 15 A HN 0.605 nan 8.150 nan 0.000 0.499 16 E N 2.837 123.093 120.200 0.094 0.000 2.274 16 E HA 0.197 4.548 4.350 0.000 0.000 0.269 16 E C -1.208 175.402 176.600 0.017 0.000 0.891 16 E CA -0.824 55.605 56.400 0.048 0.000 0.784 16 E CB 0.783 30.500 29.700 0.027 0.000 1.225 16 E HN 0.672 nan 8.360 nan 0.000 0.412 17 N N 2.418 121.135 118.700 0.029 0.000 2.434 17 N HA 0.166 4.906 4.740 0.000 0.000 0.268 17 N C 0.762 176.266 175.510 -0.010 0.000 1.256 17 N CA 1.712 54.773 53.050 0.019 0.000 0.914 17 N CB 0.963 39.472 38.487 0.036 0.000 1.088 17 N HN 0.865 nan 8.380 nan 0.000 0.478 18 G N 1.550 110.327 108.800 -0.038 0.000 2.284 18 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 18 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 18 G C 0.281 175.134 174.900 -0.077 0.000 1.009 18 G CA -0.257 44.814 45.100 -0.047 0.000 0.625 18 G HN 0.582 nan 8.290 nan 0.000 0.501 19 K N 1.616 121.963 120.400 -0.088 0.000 2.174 19 K HA 0.550 4.870 4.320 0.000 0.000 0.275 19 K C 0.592 177.093 176.600 -0.166 0.000 1.015 19 K CA 0.211 56.440 56.287 -0.097 0.000 0.933 19 K CB 1.014 33.476 32.500 -0.064 0.000 1.025 19 K HN 0.190 nan 8.250 nan 0.000 0.463 20 S N 2.607 118.215 115.700 -0.152 0.000 2.568 20 S HA 0.080 4.550 4.470 0.000 0.000 0.282 20 S C -0.293 174.188 174.600 -0.197 0.000 1.338 20 S CA -0.122 57.952 58.200 -0.209 0.000 1.045 20 S CB 0.248 63.350 63.200 -0.162 0.000 0.873 20 S HN 0.760 nan 8.310 nan 0.000 0.516 21 N N 1.274 119.790 118.700 -0.306 0.000 3.179 21 N HA 0.433 5.173 4.740 0.000 0.000 0.250 21 N C -2.161 173.263 175.510 -0.144 0.000 1.507 21 N CA -0.582 52.396 53.050 -0.119 0.000 0.883 21 N CB 0.708 39.114 38.487 -0.134 0.000 1.435 21 N HN 0.518 nan 8.380 nan 0.000 0.532 22 F N 0.851 120.947 119.950 0.244 0.000 2.482 22 F HA 0.512 5.039 4.527 0.000 0.000 0.331 22 F C 0.036 175.763 175.800 -0.122 0.000 1.115 22 F CA -0.814 57.267 58.000 0.135 0.000 0.955 22 F CB 1.608 40.612 39.000 0.006 0.000 1.136 22 F HN 0.226 nan 8.300 nan 0.000 0.452 23 L N 5.327 126.346 121.223 -0.339 0.000 2.257 23 L HA 0.467 4.807 4.340 0.000 0.000 0.290 23 L C -0.838 175.783 176.870 -0.415 0.000 1.044 23 L CA -0.182 54.110 54.840 -0.913 0.000 0.810 23 L CB 0.017 41.206 42.059 -1.451 0.000 1.193 23 L HN 0.441 nan 8.230 nan 0.000 0.425 24 N N 3.855 122.255 118.700 -0.500 0.000 2.430 24 N HA 0.334 5.074 4.740 0.000 0.000 0.292 24 N C -1.231 174.049 175.510 -0.383 0.000 1.051 24 N CA -0.344 52.444 53.050 -0.438 0.000 0.917 24 N CB 1.784 39.790 38.487 -0.802 0.000 1.164 24 N HN 0.545 nan 8.380 nan 0.000 0.484 25 c N 3.631 122.192 118.600 -0.066 0.000 2.293 25 c HA 0.391 4.961 4.570 0.000 0.000 0.323 25 c C -0.886 173.372 174.090 0.281 0.000 1.240 25 c CA -0.768 55.606 56.329 0.075 0.000 1.497 25 c CB -1.380 41.160 42.510 0.050 0.000 2.171 25 c HN 0.671 nan 8.230 nan 0.000 0.465 26 Y N 7.035 127.476 120.300 0.234 0.000 2.434 26 Y HA 0.557 5.107 4.550 0.000 0.000 0.341 26 Y C -0.122 175.951 175.900 0.288 0.000 0.965 26 Y CA -0.731 57.564 58.100 0.325 0.000 1.205 26 Y CB 1.000 39.726 38.460 0.443 0.000 1.121 26 Y HN 0.627 nan 8.280 nan 0.000 0.507 27 V N 3.863 123.770 119.914 -0.011 0.000 2.394 27 V HA 0.901 5.021 4.120 0.000 0.000 0.282 27 V C -0.366 175.740 176.094 0.020 0.000 1.031 27 V CA -0.230 62.045 62.300 -0.041 0.000 0.881 27 V CB 0.605 32.404 31.823 -0.041 0.000 0.982 27 V HN 0.815 nan 8.190 nan 0.000 0.451 28 S N 1.973 117.679 115.700 0.009 0.000 2.651 28 S HA 0.847 5.317 4.470 0.000 0.000 0.279 28 S C 0.608 175.323 174.600 0.191 0.000 1.148 28 S CA -0.137 58.108 58.200 0.075 0.000 0.837 28 S CB 1.267 64.323 63.200 -0.240 0.000 1.138 28 S HN 2.584 nan 8.310 nan 0.000 0.478 29 G N 0.491 109.349 108.800 0.097 0.000 2.249 29 G HA2 -0.185 3.775 3.960 0.000 0.000 0.273 29 G HA3 -0.185 3.775 3.960 0.000 0.000 0.273 29 G C -0.278 174.705 174.900 0.138 0.000 1.036 29 G CA 0.701 45.852 45.100 0.085 0.000 0.824 29 G HN 1.603 nan 8.290 nan 0.000 0.504 30 F N -1.338 118.680 119.950 0.113 0.000 2.523 30 F HA 0.924 5.451 4.527 0.000 0.000 0.329 30 F C 0.004 175.996 175.800 0.321 0.000 1.061 30 F CA -1.879 56.162 58.000 0.068 0.000 0.967 30 F CB 1.645 40.543 39.000 -0.170 0.000 1.218 30 F HN 0.194 nan 8.300 nan 0.000 0.480 31 H N 1.111 120.445 119.070 0.440 0.000 3.129 31 H HA 0.309 4.865 4.556 0.000 0.000 0.342 31 H C -3.041 172.587 175.328 0.500 0.000 1.092 31 H CA -1.382 54.952 56.048 0.476 0.000 1.310 31 H CB 3.047 32.958 29.762 0.248 0.000 1.932 31 H HN 0.491 nan 8.280 nan 0.000 0.507 32 P HA 0.034 nan 4.420 nan 0.000 0.277 32 P C 0.751 178.147 177.300 0.159 0.000 1.276 32 P CA -0.068 63.140 63.100 0.179 0.000 0.788 32 P CB 0.838 32.608 31.700 0.116 0.000 1.114 33 S N -2.116 113.424 115.700 -0.267 0.000 2.428 33 S HA -0.068 4.402 4.470 0.000 0.000 0.230 33 S C 0.489 175.057 174.600 -0.053 0.000 1.014 33 S CA 0.541 58.426 58.200 -0.524 0.000 0.957 33 S CB -1.011 61.468 63.200 -1.200 0.000 0.784 33 S HN 0.338 nan 8.310 nan 0.000 0.499 34 D N 1.579 121.919 120.400 -0.099 0.000 2.401 34 D HA 0.472 5.112 4.640 0.000 0.000 0.254 34 D C -0.631 175.590 176.300 -0.131 0.000 1.192 34 D CA 0.466 54.397 54.000 -0.114 0.000 0.885 34 D CB 0.671 41.388 40.800 -0.139 0.000 1.147 34 D HN 0.413 nan 8.370 nan 0.000 0.478 35 I N 1.258 121.753 120.570 -0.125 0.000 2.610 35 I HA 0.110 4.280 4.170 0.000 0.000 0.289 35 I C -0.986 175.015 176.117 -0.193 0.000 1.163 35 I CA -0.652 60.539 61.300 -0.182 0.000 1.044 35 I CB 1.741 39.496 38.000 -0.407 0.000 1.251 35 I HN 0.136 nan 8.210 nan 0.000 0.424 36 E N 7.226 127.308 120.200 -0.196 0.000 2.081 36 E HA 0.478 4.828 4.350 0.000 0.000 0.281 36 E C -1.772 174.650 176.600 -0.297 0.000 0.986 36 E CA -0.471 55.808 56.400 -0.201 0.000 0.796 36 E CB 1.238 30.856 29.700 -0.138 0.000 1.085 36 E HN 0.419 nan 8.360 nan 0.000 0.398 37 V N 5.421 125.057 119.914 -0.464 0.000 2.487 37 V HA 0.371 4.492 4.120 0.000 0.000 0.298 37 V C -0.367 175.456 176.094 -0.452 0.000 1.028 37 V CA -0.827 61.084 62.300 -0.648 0.000 0.860 37 V CB 1.867 32.841 31.823 -1.415 0.000 0.991 37 V HN 0.712 nan 8.190 nan 0.000 0.427 38 D N 3.789 124.032 120.400 -0.262 0.000 2.527 38 D HA 0.649 5.289 4.640 0.000 0.000 0.233 38 D C -0.959 175.289 176.300 -0.087 0.000 1.063 38 D CA -0.389 53.533 54.000 -0.131 0.000 0.880 38 D CB 3.131 43.880 40.800 -0.084 0.000 1.457 38 D HN 0.272 nan 8.370 nan 0.000 0.475 39 L N 1.189 122.390 121.223 -0.036 0.000 2.334 39 L HA 0.574 4.914 4.340 0.000 0.000 0.273 39 L C -0.678 176.204 176.870 0.020 0.000 1.013 39 L CA -0.791 54.042 54.840 -0.012 0.000 0.816 39 L CB 1.691 43.739 42.059 -0.017 0.000 1.278 39 L HN 0.116 nan 8.230 nan 0.000 0.431 40 L N 2.871 124.125 121.223 0.051 0.000 2.408 40 L HA 0.523 4.863 4.340 0.000 0.000 0.268 40 L C -0.526 176.373 176.870 0.049 0.000 0.986 40 L CA -0.565 54.300 54.840 0.041 0.000 0.820 40 L CB 2.199 44.266 42.059 0.013 0.000 1.303 40 L HN 0.473 nan 8.230 nan 0.000 0.411 41 K N 3.583 123.966 120.400 -0.029 0.000 2.389 41 K HA 0.286 4.606 4.320 0.000 0.000 0.261 41 K C -0.337 176.139 176.600 -0.207 0.000 1.014 41 K CA -0.385 55.757 56.287 -0.243 0.000 0.920 41 K CB 0.505 32.958 32.500 -0.078 0.000 1.149 41 K HN 0.681 nan 8.250 nan 0.000 0.444 42 N N 3.233 121.777 118.700 -0.259 0.000 2.725 42 N HA -0.228 4.512 4.740 0.000 0.000 0.249 42 N C 0.591 176.057 175.510 -0.074 0.000 1.103 42 N CA 1.440 54.407 53.050 -0.139 0.000 0.707 42 N CB -1.191 37.226 38.487 -0.117 0.000 1.043 42 N HN 1.097 nan 8.380 nan 0.000 0.553 43 G N -1.068 107.697 108.800 -0.059 0.000 2.268 43 G HA2 -0.317 3.643 3.960 0.000 0.000 0.240 43 G HA3 -0.317 3.643 3.960 0.000 0.000 0.240 43 G C -0.193 174.692 174.900 -0.025 0.000 1.010 43 G CA 0.402 45.484 45.100 -0.031 0.000 0.618 43 G HN 0.437 nan 8.290 nan 0.000 0.516 44 E N 1.206 121.387 120.200 -0.031 0.000 2.344 44 E HA 0.275 4.625 4.350 0.000 0.000 0.270 44 E C 0.669 177.265 176.600 -0.007 0.000 1.021 44 E CA -0.401 55.988 56.400 -0.018 0.000 0.887 44 E CB 1.026 30.716 29.700 -0.017 0.000 0.997 44 E HN 0.517 nan 8.360 nan 0.000 0.429 45 R N 3.210 123.707 120.500 -0.004 0.000 2.401 45 R HA 0.168 4.508 4.340 0.000 0.000 0.299 45 R C -0.036 176.271 176.300 0.011 0.000 1.064 45 R CA -0.236 55.864 56.100 -0.000 0.000 1.000 45 R CB 0.212 30.508 30.300 -0.007 0.000 0.973 45 R HN 0.448 nan 8.270 nan 0.000 0.438 46 I N 4.360 124.942 120.570 0.020 0.000 2.441 46 I HA 0.085 4.255 4.170 0.000 0.000 0.287 46 I C 0.210 176.340 176.117 0.023 0.000 1.049 46 I CA -0.246 61.072 61.300 0.031 0.000 1.381 46 I CB 1.405 39.434 38.000 0.048 0.000 1.409 46 I HN 0.603 nan 8.210 nan 0.000 0.523 47 E N 5.077 125.290 120.200 0.021 0.000 2.312 47 E HA 0.301 4.651 4.350 0.000 0.000 0.259 47 E C -0.454 176.156 176.600 0.016 0.000 1.122 47 E CA -0.837 55.574 56.400 0.017 0.000 0.922 47 E CB 0.370 30.078 29.700 0.014 0.000 1.109 47 E HN 0.270 nan 8.360 nan 0.000 0.442 48 K N -0.506 119.900 120.400 0.011 0.000 3.278 48 K HA -0.163 4.157 4.320 0.000 0.000 0.270 48 K C -1.119 175.471 176.600 -0.018 0.000 0.955 48 K CA 0.017 56.303 56.287 -0.002 0.000 0.723 48 K CB -1.516 30.985 32.500 0.001 0.000 1.382 48 K HN 0.208 nan 8.250 nan 0.000 0.461 49 V N 1.611 121.522 119.914 -0.006 0.000 2.406 49 V HA 0.092 4.212 4.120 0.000 0.000 0.272 49 V C 0.738 176.776 176.094 -0.093 0.000 1.043 49 V CA -0.232 62.051 62.300 -0.028 0.000 0.915 49 V CB 1.318 33.172 31.823 0.052 0.000 0.988 49 V HN 0.221 nan 8.190 nan 0.000 0.466 50 E N 3.647 123.637 120.200 -0.349 0.000 2.319 50 E HA 0.529 4.879 4.350 0.000 0.000 0.268 50 E C -0.762 175.474 176.600 -0.606 0.000 1.050 50 E CA -0.477 55.590 56.400 -0.556 0.000 0.878 50 E CB 1.073 30.291 29.700 -0.804 0.000 1.066 50 E HN 0.948 nan 8.360 nan 0.000 0.406 51 H N -1.716 117.064 119.070 -0.484 0.000 2.851 51 H HA 0.443 4.999 4.556 0.000 0.000 0.372 51 H C -0.563 174.654 175.328 -0.184 0.000 1.158 51 H CA -1.110 54.644 56.048 -0.490 0.000 1.159 51 H CB 1.018 30.108 29.762 -1.120 0.000 1.757 51 H HN 0.428 nan 8.280 nan 0.000 0.546 52 S N 1.375 117.102 115.700 0.045 0.000 2.617 52 S HA 0.085 4.555 4.470 0.000 0.000 0.259 52 S C -0.168 174.466 174.600 0.056 0.000 1.301 52 S CA -0.699 57.542 58.200 0.068 0.000 0.984 52 S CB 0.437 63.724 63.200 0.146 0.000 0.954 52 S HN 0.731 nan 8.310 nan 0.000 0.572 53 D N 0.680 121.101 120.400 0.035 0.000 2.302 53 D HA 0.206 4.846 4.640 0.000 0.000 0.248 53 D C -0.037 176.282 176.300 0.031 0.000 1.094 53 D CA -0.358 53.663 54.000 0.034 0.000 0.897 53 D CB 0.882 41.688 40.800 0.009 0.000 1.200 53 D HN 0.444 nan 8.370 nan 0.000 0.429 54 L N 2.152 123.404 121.223 0.047 0.000 2.584 54 L HA 0.027 4.368 4.340 0.000 0.000 0.272 54 L C 0.135 177.011 176.870 0.011 0.000 1.195 54 L CA 1.057 55.920 54.840 0.039 0.000 0.920 54 L CB 0.202 42.283 42.059 0.038 0.000 1.173 54 L HN 0.216 nan 8.230 nan 0.000 0.489 55 S N 3.812 119.422 115.700 -0.149 0.000 2.720 55 S HA 0.896 5.366 4.470 0.000 0.000 0.287 55 S C -1.212 173.196 174.600 -0.320 0.000 1.168 55 S CA -0.462 57.519 58.200 -0.365 0.000 0.832 55 S CB 0.991 63.793 63.200 -0.662 0.000 1.166 55 S HN 0.512 nan 8.310 nan 0.000 0.493 56 F N -0.750 119.049 119.950 -0.251 0.000 2.668 56 F HA 0.773 5.300 4.527 0.000 0.000 0.309 56 F C -0.264 175.609 175.800 0.120 0.000 1.117 56 F CA -0.953 56.987 58.000 -0.099 0.000 0.951 56 F CB 0.755 39.564 39.000 -0.319 0.000 1.323 56 F HN 0.379 nan 8.300 nan 0.000 0.451 57 S N 0.683 116.579 115.700 0.328 0.000 2.661 57 S HA 0.227 4.697 4.470 0.000 0.000 0.265 57 S C 1.048 175.653 174.600 0.008 0.000 1.225 57 S CA -0.778 57.506 58.200 0.140 0.000 0.986 57 S CB 1.095 64.346 63.200 0.086 0.000 1.008 57 S HN 0.796 nan 8.310 nan 0.000 0.565 58 K N 0.735 121.067 120.400 -0.112 0.000 2.281 58 K HA -0.161 4.159 4.320 0.000 0.000 0.203 58 K C 0.820 177.154 176.600 -0.442 0.000 1.046 58 K CA 1.542 57.667 56.287 -0.269 0.000 0.938 58 K CB -0.221 32.166 32.500 -0.188 0.000 0.737 58 K HN 0.652 nan 8.250 nan 0.000 0.458 59 D N -2.129 118.116 120.400 -0.260 0.000 2.340 59 D HA -0.119 4.521 4.640 0.000 0.000 0.220 59 D C -0.005 176.234 176.300 -0.102 0.000 1.039 59 D CA 0.068 53.945 54.000 -0.204 0.000 0.866 59 D CB -0.387 40.381 40.800 -0.053 0.000 0.913 59 D HN 0.418 nan 8.370 nan 0.000 0.523 60 W N 0.129 121.405 121.300 -0.041 0.000 1.128 60 W HA -0.271 4.389 4.660 0.000 0.000 0.234 60 W C 0.262 176.553 176.519 -0.380 0.000 0.970 60 W CA 0.411 57.600 57.345 -0.260 0.000 0.378 60 W CB -2.224 27.051 29.460 -0.308 0.000 1.973 60 W HN 0.156 nan 8.180 nan 0.000 1.173 61 S N 1.084 116.779 115.700 -0.009 0.000 2.565 61 S HA 0.574 5.044 4.470 0.000 0.000 0.276 61 S C -0.203 174.274 174.600 -0.205 0.000 1.326 61 S CA -0.607 57.542 58.200 -0.086 0.000 1.045 61 S CB 0.724 63.936 63.200 0.020 0.000 0.918 61 S HN 0.064 nan 8.310 nan 0.000 0.505 62 F N 1.817 121.579 119.950 -0.313 0.000 2.380 62 F HA 0.509 5.036 4.527 0.000 0.000 0.325 62 F C 0.348 175.826 175.800 -0.537 0.000 1.136 62 F CA -0.528 57.165 58.000 -0.511 0.000 1.171 62 F CB 0.560 39.027 39.000 -0.890 0.000 1.230 62 F HN 0.758 nan 8.300 nan 0.000 0.554 63 Y N -0.391 119.916 120.300 0.012 0.000 2.534 63 Y HA 0.844 5.394 4.550 0.000 0.000 0.345 63 Y C -1.952 174.152 175.900 0.339 0.000 1.031 63 Y CA -1.771 56.425 58.100 0.161 0.000 1.022 63 Y CB 1.197 39.763 38.460 0.177 0.000 1.292 63 Y HN 0.489 nan 8.280 nan 0.000 0.459 64 L N 3.470 125.040 121.223 0.579 0.000 2.466 64 L HA 0.546 4.886 4.340 0.000 0.000 0.258 64 L C -1.781 175.424 176.870 0.558 0.000 0.973 64 L CA -1.072 54.058 54.840 0.484 0.000 0.826 64 L CB 2.726 45.069 42.059 0.473 0.000 1.372 64 L HN 0.764 nan 8.230 nan 0.000 0.409 65 L N 2.180 123.671 121.223 0.448 0.000 2.343 65 L HA 0.538 4.878 4.340 0.000 0.000 0.278 65 L C -1.433 175.644 176.870 0.344 0.000 0.996 65 L CA 0.027 55.146 54.840 0.465 0.000 0.831 65 L CB 0.976 43.263 42.059 0.379 0.000 1.232 65 L HN 0.261 nan 8.230 nan 0.000 0.413 66 Y N 5.347 125.812 120.300 0.275 0.000 2.323 66 Y HA 0.611 5.161 4.550 0.000 0.000 0.331 66 Y C -0.591 175.426 175.900 0.196 0.000 1.092 66 Y CA -0.162 58.049 58.100 0.184 0.000 1.150 66 Y CB 1.353 39.856 38.460 0.072 0.000 1.200 66 Y HN 0.571 nan 8.280 nan 0.000 0.472 67 Y N -0.679 119.688 120.300 0.112 0.000 2.552 67 Y HA 0.732 5.282 4.550 0.000 0.000 0.337 67 Y C -0.980 174.970 175.900 0.082 0.000 1.094 67 Y CA -1.186 56.935 58.100 0.035 0.000 1.028 67 Y CB 1.624 40.071 38.460 -0.021 0.000 1.321 67 Y HN 0.542 nan 8.280 nan 0.000 0.456 68 T N 1.285 115.943 114.554 0.173 0.000 2.864 68 T HA 0.285 4.635 4.350 0.000 0.000 0.299 68 T C -1.642 173.188 174.700 0.217 0.000 1.166 68 T CA -0.687 61.506 62.100 0.155 0.000 1.007 68 T CB 1.733 70.623 68.868 0.036 0.000 1.219 68 T HN 0.851 nan 8.240 nan 0.000 0.506 69 E N 2.032 122.290 120.200 0.097 0.000 2.338 69 E HA 0.439 4.789 4.350 0.000 0.000 0.272 69 E C -1.171 175.419 176.600 -0.016 0.000 1.029 69 E CA -0.209 56.065 56.400 -0.210 0.000 0.872 69 E CB 0.507 30.009 29.700 -0.331 0.000 1.015 69 E HN 0.475 nan 8.360 nan 0.000 0.417 70 F N 0.059 119.788 119.950 -0.368 0.000 2.645 70 F HA 0.507 5.034 4.527 0.000 0.000 0.310 70 F C -1.294 174.331 175.800 -0.292 0.000 1.102 70 F CA -1.255 56.547 58.000 -0.331 0.000 0.952 70 F CB 1.302 39.955 39.000 -0.579 0.000 1.326 70 F HN 0.043 nan 8.300 nan 0.000 0.456 71 T N 4.251 118.534 114.554 -0.452 0.000 2.893 71 T HA 0.429 4.779 4.350 0.000 0.000 0.324 71 T C -2.852 171.605 174.700 -0.405 0.000 1.082 71 T CA -1.163 60.652 62.100 -0.476 0.000 0.983 71 T CB 1.027 69.781 68.868 -0.189 0.000 1.005 71 T HN 0.434 nan 8.240 nan 0.000 0.475 72 P HA 0.249 nan 4.420 nan 0.000 0.271 72 P C -0.143 177.181 177.300 0.041 0.000 1.216 72 P CA -0.076 62.937 63.100 -0.145 0.000 0.771 72 P CB 0.752 32.398 31.700 -0.091 0.000 0.864 73 T N -1.003 113.657 114.554 0.177 0.000 2.669 73 T HA 0.291 4.641 4.350 0.000 0.000 0.283 73 T C 1.002 175.785 174.700 0.139 0.000 1.019 73 T CA -0.449 61.723 62.100 0.120 0.000 1.039 73 T CB 1.249 70.173 68.868 0.093 0.000 1.374 73 T HN 0.261 nan 8.240 nan 0.000 0.523 74 E N 0.307 120.561 120.200 0.091 0.000 2.051 74 E HA -0.000 4.350 4.350 0.000 0.000 0.189 74 E C 1.830 178.478 176.600 0.079 0.000 0.979 74 E CA 1.063 57.509 56.400 0.077 0.000 0.803 74 E CB -0.019 29.710 29.700 0.049 0.000 0.761 74 E HN 0.473 nan 8.360 nan 0.000 0.451 75 K N 0.705 121.146 120.400 0.068 0.000 2.116 75 K HA 0.009 4.329 4.320 0.000 0.000 0.203 75 K C -0.068 176.561 176.600 0.048 0.000 1.052 75 K CA 0.516 56.832 56.287 0.048 0.000 0.952 75 K CB -0.180 32.338 32.500 0.030 0.000 0.729 75 K HN 0.191 nan 8.250 nan 0.000 0.446 76 D N 2.407 122.851 120.400 0.073 0.000 2.351 76 D HA 0.101 4.741 4.640 0.000 0.000 0.251 76 D C -0.052 176.268 176.300 0.034 0.000 1.137 76 D CA 0.310 54.309 54.000 -0.002 0.000 0.879 76 D CB 1.096 41.896 40.800 -0.001 0.000 1.181 76 D HN 0.007 nan 8.370 nan 0.000 0.448 77 E N 1.351 121.489 120.200 -0.103 0.000 2.204 77 E HA 0.343 4.693 4.350 0.000 0.000 0.276 77 E C -0.872 175.615 176.600 -0.190 0.000 0.974 77 E CA -0.638 55.770 56.400 0.013 0.000 0.815 77 E CB 1.399 31.119 29.700 0.033 0.000 1.119 77 E HN 0.346 nan 8.360 nan 0.000 0.393 78 Y N -0.077 120.384 120.300 0.268 0.000 2.499 78 Y HA 0.639 5.189 4.550 0.000 0.000 0.347 78 Y C 0.019 176.026 175.900 0.178 0.000 0.987 78 Y CA -0.662 57.544 58.100 0.177 0.000 1.044 78 Y CB 2.317 40.825 38.460 0.080 0.000 1.245 78 Y HN 0.577 nan 8.280 nan 0.000 0.461 79 A N 0.561 123.518 122.820 0.228 0.000 2.609 79 A HA 0.684 5.004 4.320 0.000 0.000 0.291 79 A C -1.904 175.728 177.584 0.079 0.000 1.096 79 A CA -0.734 51.394 52.037 0.152 0.000 0.684 79 A CB 1.209 20.268 19.000 0.099 0.000 1.282 79 A HN 0.818 nan 8.150 nan 0.000 0.412 80 c N 0.832 119.465 118.600 0.055 0.000 2.319 80 c HA 0.751 5.322 4.570 0.000 0.000 0.323 80 c C 0.219 174.296 174.090 -0.021 0.000 1.277 80 c CA -0.482 55.847 56.329 0.001 0.000 1.517 80 c CB -0.026 42.484 42.510 0.001 0.000 2.206 80 c HN 0.828 nan 8.230 nan 0.000 0.486 81 R N 5.051 125.520 120.500 -0.052 0.000 2.204 81 R HA 0.607 4.947 4.340 0.000 0.000 0.341 81 R C -1.247 174.984 176.300 -0.115 0.000 1.035 81 R CA -0.180 55.882 56.100 -0.064 0.000 0.887 81 R CB 0.567 30.834 30.300 -0.054 0.000 1.114 81 R HN 0.673 nan 8.270 nan 0.000 0.473 82 V N 4.764 124.613 119.914 -0.108 0.000 2.398 82 V HA 0.341 4.461 4.120 0.000 0.000 0.286 82 V C -0.287 175.742 176.094 -0.108 0.000 1.026 82 V CA -0.874 61.336 62.300 -0.150 0.000 0.868 82 V CB 1.531 33.264 31.823 -0.151 0.000 0.982 82 V HN 0.701 nan 8.190 nan 0.000 0.443 83 N N 2.538 121.167 118.700 -0.119 0.000 2.238 83 N HA 0.510 5.251 4.740 0.000 0.000 0.302 83 N C -1.280 174.210 175.510 -0.035 0.000 1.072 83 N CA -0.435 52.574 53.050 -0.067 0.000 0.792 83 N CB 1.848 40.292 38.487 -0.071 0.000 1.425 83 N HN 0.878 nan 8.380 nan 0.000 0.478 84 H N 1.348 120.350 119.070 -0.114 0.000 2.990 84 H HA 0.248 4.804 4.556 0.000 0.000 0.343 84 H C -0.079 175.220 175.328 -0.048 0.000 1.270 84 H CA -0.491 55.495 56.048 -0.103 0.000 1.118 84 H CB 1.840 31.536 29.762 -0.109 0.000 1.861 84 H HN 0.252 nan 8.280 nan 0.000 0.544 85 V N 2.069 121.755 119.914 -0.380 0.000 2.759 85 V HA -0.174 3.947 4.120 0.000 0.000 0.256 85 V C 2.112 178.237 176.094 0.052 0.000 1.080 85 V CA 2.732 64.942 62.300 -0.150 0.000 1.101 85 V CB -0.539 31.164 31.823 -0.200 0.000 0.698 85 V HN 0.911 nan 8.190 nan 0.000 0.477 86 T N -1.824 112.900 114.554 0.283 0.000 3.023 86 T HA 0.126 4.476 4.350 0.000 0.000 0.266 86 T C 0.720 175.499 174.700 0.132 0.000 1.093 86 T CA 0.265 62.505 62.100 0.233 0.000 1.129 86 T CB -0.381 68.656 68.868 0.282 0.000 0.899 86 T HN 0.352 nan 8.240 nan 0.000 0.491 87 L N 2.772 124.070 121.223 0.125 0.000 2.305 87 L HA 0.356 4.696 4.340 0.000 0.000 0.281 87 L C 1.709 178.600 176.870 0.036 0.000 1.085 87 L CA -0.573 54.304 54.840 0.062 0.000 0.813 87 L CB 1.276 43.363 42.059 0.047 0.000 1.157 87 L HN 0.215 nan 8.230 nan 0.000 0.436 88 S N 1.236 116.950 115.700 0.024 0.000 2.461 88 S HA 0.037 4.507 4.470 0.000 0.000 0.228 88 S C 0.565 175.168 174.600 0.005 0.000 1.005 88 S CA 0.152 58.360 58.200 0.013 0.000 0.942 88 S CB 0.067 63.275 63.200 0.013 0.000 0.776 88 S HN 0.726 nan 8.310 nan 0.000 0.514 89 Q N 1.161 120.964 119.800 0.004 0.000 2.421 89 Q HA 0.473 4.813 4.340 0.000 0.000 0.280 89 Q C -3.042 172.953 176.000 -0.007 0.000 1.085 89 Q CA -2.759 53.042 55.803 -0.003 0.000 0.807 89 Q CB 2.126 30.863 28.738 -0.002 0.000 1.405 89 Q HN 0.127 nan 8.270 nan 0.000 0.419 90 P HA -0.044 nan 4.420 nan 0.000 0.264 90 P C -1.095 176.193 177.300 -0.020 0.000 1.193 90 P CA 0.245 63.329 63.100 -0.026 0.000 0.763 90 P CB 0.546 32.227 31.700 -0.033 0.000 0.810 91 K N 3.489 123.874 120.400 -0.024 0.000 2.213 91 K HA 0.415 4.736 4.320 0.000 0.000 0.270 91 K C -0.678 175.913 176.600 -0.016 0.000 1.002 91 K CA -0.688 55.590 56.287 -0.015 0.000 0.868 91 K CB 0.223 32.715 32.500 -0.013 0.000 1.093 91 K HN 0.266 nan 8.250 nan 0.000 0.454 92 I N 4.522 125.090 120.570 -0.002 0.000 2.336 92 I HA 0.215 4.385 4.170 0.000 0.000 0.292 92 I C -0.886 175.246 176.117 0.026 0.000 0.991 92 I CA -0.616 60.688 61.300 0.008 0.000 1.227 92 I CB 1.882 39.888 38.000 0.010 0.000 1.366 92 I HN 0.252 nan 8.210 nan 0.000 0.466 93 V N 6.664 126.604 119.914 0.042 0.000 2.407 93 V HA 0.343 4.463 4.120 0.000 0.000 0.291 93 V C 0.059 176.216 176.094 0.104 0.000 1.018 93 V CA -1.169 61.171 62.300 0.067 0.000 0.842 93 V CB 1.304 33.172 31.823 0.074 0.000 0.996 93 V HN 0.603 nan 8.190 nan 0.000 0.426 94 K N 3.179 123.641 120.400 0.105 0.000 2.436 94 K HA 0.086 4.406 4.320 0.000 0.000 0.275 94 K C -0.473 176.255 176.600 0.213 0.000 0.999 94 K CA -0.231 56.143 56.287 0.145 0.000 0.980 94 K CB 1.019 33.577 32.500 0.097 0.000 0.919 94 K HN 0.689 nan 8.250 nan 0.000 0.484 95 W N 4.032 125.389 121.300 0.095 0.000 2.335 95 W HA 0.084 4.744 4.660 0.000 0.000 0.306 95 W C -0.669 175.922 176.519 0.118 0.000 1.216 95 W CA -0.256 57.152 57.345 0.106 0.000 1.237 95 W CB 0.508 30.034 29.460 0.109 0.000 1.243 95 W HN 0.459 nan 8.180 nan 0.000 0.493 96 D N 5.315 125.435 120.400 -0.466 0.000 2.344 96 D HA 0.173 4.813 4.640 0.000 0.000 0.239 96 D C 1.408 177.198 176.300 -0.850 0.000 1.064 96 D CA -0.567 53.084 54.000 -0.581 0.000 0.829 96 D CB 1.341 42.004 40.800 -0.227 0.000 1.129 96 D HN 0.659 nan 8.370 nan 0.000 0.506 97 R N 2.208 122.113 120.500 -0.992 0.000 2.237 97 R HA -0.042 4.299 4.340 0.000 0.000 0.219 97 R C -0.097 176.090 176.300 -0.188 0.000 1.080 97 R CA 0.802 56.557 56.100 -0.575 0.000 0.995 97 R CB 0.043 30.093 30.300 -0.417 0.000 0.875 97 R HN 0.204 nan 8.270 nan 0.000 0.462 98 D N 0.015 120.304 120.400 -0.185 0.000 2.340 98 D HA 0.119 4.760 4.640 0.000 0.000 0.220 98 D C 0.676 176.946 176.300 -0.050 0.000 1.039 98 D CA 0.704 54.655 54.000 -0.083 0.000 0.866 98 D CB 0.267 41.022 40.800 -0.076 0.000 0.913 98 D HN 0.226 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.565 119.600 -0.058 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 99 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411