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 1yjn_1_3 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.316 55.300 0.028 0.000 0.988 1 M CB 0.000 32.654 32.600 0.089 0.000 1.302 2 Q N 1.917 121.711 119.800 -0.011 0.000 2.306 2 Q HA 0.732 5.072 4.340 0.000 0.000 0.241 2 Q C -1.249 174.728 176.000 -0.039 0.000 0.948 2 Q CA -0.080 55.704 55.803 -0.032 0.000 0.886 2 Q CB 2.058 30.794 28.738 -0.003 0.000 1.227 2 Q HN 0.856 nan 8.270 nan 0.000 0.457 3 M N 2.921 122.474 119.600 -0.078 0.000 2.284 3 M HA 0.322 4.802 4.480 0.000 0.000 0.281 3 M C -2.672 173.685 176.300 0.096 0.000 1.083 3 M CA -1.709 53.569 55.300 -0.037 0.000 0.965 3 M CB 2.673 35.170 32.600 -0.171 0.000 1.717 3 M HN 0.178 nan 8.290 nan 0.000 0.479 4 P HA 0.047 nan 4.420 nan 0.000 0.263 4 P C -0.476 177.075 177.300 0.417 0.000 1.195 4 P CA 0.149 63.427 63.100 0.296 0.000 0.762 4 P CB 0.928 32.822 31.700 0.323 0.000 0.799 5 R N 4.299 125.001 120.500 0.336 0.000 2.152 5 R HA -0.051 4.289 4.340 0.000 0.000 0.232 5 R C 0.579 176.961 176.300 0.137 0.000 1.117 5 R CA 1.505 57.759 56.100 0.257 0.000 0.981 5 R CB 0.084 30.454 30.300 0.117 0.000 0.870 5 R HN 0.508 nan 8.270 nan 0.000 0.451 6 R N -1.358 119.237 120.500 0.158 0.000 2.740 6 R HA 0.450 4.790 4.340 0.000 0.000 0.273 6 R C -1.380 175.040 176.300 0.200 0.000 0.998 6 R CA -0.621 55.508 56.100 0.047 0.000 0.900 6 R CB 1.991 32.308 30.300 0.029 0.000 1.223 6 R HN 0.082 nan 8.270 nan 0.000 0.466 7 F N -2.182 117.862 119.950 0.157 0.000 2.829 7 F HA 0.360 4.887 4.527 0.000 0.000 0.319 7 F C -1.748 174.164 175.800 0.186 0.000 1.153 7 F CA -1.334 56.758 58.000 0.154 0.000 0.912 7 F CB 0.768 39.858 39.000 0.149 0.000 1.292 7 F HN 0.215 nan 8.300 nan 0.000 0.447 8 N N 1.223 120.230 118.700 0.511 0.000 2.530 8 N HA 0.554 5.294 4.740 0.000 0.000 0.273 8 N C -0.592 175.227 175.510 0.516 0.000 1.173 8 N CA 0.563 53.861 53.050 0.413 0.000 0.967 8 N CB 1.631 40.311 38.487 0.322 0.000 1.109 8 N HN 0.888 nan 8.380 nan 0.000 0.453 9 T N 0.657 115.385 114.554 0.290 0.000 2.774 9 T HA 0.065 4.415 4.350 0.000 0.000 0.325 9 T C -1.510 172.882 174.700 -0.513 0.000 1.753 9 T CA -0.685 61.403 62.100 -0.020 0.000 1.024 9 T CB -0.116 68.903 68.868 0.251 0.000 1.628 9 T HN 0.318 nan 8.240 nan 0.000 0.497 10 Y N 2.084 121.744 120.300 -1.066 0.000 2.712 10 Y HA 0.415 4.965 4.550 0.000 0.000 0.333 10 Y C 0.521 176.195 175.900 -0.377 0.000 1.225 10 Y CA -0.030 57.626 58.100 -0.740 0.000 1.499 10 Y CB 0.326 38.555 38.460 -0.385 0.000 1.288 10 Y HN 0.743 nan 8.280 nan 0.000 0.575 11 C N 10.941 129.761 119.300 -0.800 0.000 2.225 11 C HA 0.381 4.841 4.460 0.000 0.000 0.323 11 C C -0.949 173.507 174.990 -0.890 0.000 1.164 11 C CA -2.337 56.367 59.018 -0.523 0.000 1.565 11 C CB -0.211 27.453 27.740 -0.125 0.000 2.124 11 C HN 0.849 nan 8.230 nan 0.000 0.461 12 P HA -0.217 nan 4.420 nan 0.000 0.217 12 P C 0.942 177.994 177.300 -0.413 0.000 1.148 12 P CA 1.876 64.661 63.100 -0.526 0.000 0.834 12 P CB 0.023 31.388 31.700 -0.558 0.000 0.783 13 H N -0.989 117.986 119.070 -0.157 0.000 2.273 13 H HA 0.017 4.573 4.556 0.000 0.000 0.311 13 H C 2.532 177.800 175.328 -0.100 0.000 1.057 13 H CA 0.728 56.728 56.048 -0.080 0.000 1.360 13 H CB -1.283 28.456 29.762 -0.039 0.000 1.414 13 H HN 0.156 nan 8.280 nan 0.000 0.516 14 C N 0.912 120.216 119.300 0.006 0.000 2.403 14 C HA -0.160 4.300 4.460 0.000 0.000 0.277 14 C C 1.369 176.310 174.990 -0.082 0.000 1.248 14 C CA 1.325 60.317 59.018 -0.043 0.000 1.762 14 C CB -1.184 26.516 27.740 -0.066 0.000 2.014 14 C HN 0.720 nan 8.230 nan 0.000 0.486 15 N N 0.666 119.231 118.700 -0.224 0.000 2.862 15 N HA -0.147 4.593 4.740 0.000 0.000 0.248 15 N C -0.575 174.923 175.510 -0.020 0.000 1.116 15 N CA 1.398 54.358 53.050 -0.150 0.000 0.727 15 N CB -1.192 37.320 38.487 0.041 0.000 1.083 15 N HN 0.933 nan 8.380 nan 0.000 0.555 16 E N -1.345 118.759 120.200 -0.159 0.000 2.380 16 E HA 0.270 4.620 4.350 0.000 0.000 0.281 16 E C -1.297 175.354 176.600 0.086 0.000 0.999 16 E CA -0.818 55.642 56.400 0.099 0.000 0.800 16 E CB 0.540 30.291 29.700 0.085 0.000 1.228 16 E HN 0.111 nan 8.360 nan 0.000 0.436 17 H N 1.213 120.353 119.070 0.116 0.000 3.004 17 H HA 0.214 4.770 4.556 0.000 0.000 0.316 17 H C -0.382 175.009 175.328 0.104 0.000 1.014 17 H CA 0.885 57.017 56.048 0.140 0.000 1.454 17 H CB 0.661 30.523 29.762 0.167 0.000 1.472 17 H HN 0.338 nan 8.280 nan 0.000 0.571 18 Q N 1.426 121.327 119.800 0.167 0.000 2.565 18 Q HA 0.181 4.521 4.340 0.000 0.000 0.294 18 Q C -0.734 175.340 176.000 0.124 0.000 1.005 18 Q CA -1.001 54.858 55.803 0.094 0.000 0.771 18 Q CB 2.403 31.122 28.738 -0.033 0.000 1.486 18 Q HN 0.647 nan 8.270 nan 0.000 0.422 19 E N 1.352 121.573 120.200 0.035 0.000 2.166 19 E HA 0.105 4.455 4.350 0.000 0.000 0.279 19 E C -1.053 175.492 176.600 -0.093 0.000 1.095 19 E CA 0.108 56.527 56.400 0.031 0.000 0.888 19 E CB 0.375 30.086 29.700 0.018 0.000 1.041 19 E HN 0.378 nan 8.360 nan 0.000 0.414 20 H N 2.347 121.314 119.070 -0.171 0.000 2.559 20 H HA 0.325 4.881 4.556 0.000 0.000 0.343 20 H C -0.419 174.732 175.328 -0.295 0.000 1.209 20 H CA -0.598 55.327 56.048 -0.205 0.000 1.287 20 H CB 1.245 30.898 29.762 -0.182 0.000 1.650 20 H HN 0.487 nan 8.280 nan 0.000 0.567 21 E N 1.057 121.201 120.200 -0.093 0.000 2.238 21 E HA 0.420 4.770 4.350 0.000 0.000 0.267 21 E C -1.408 175.086 176.600 -0.178 0.000 0.887 21 E CA -0.825 55.492 56.400 -0.138 0.000 0.769 21 E CB 1.702 31.336 29.700 -0.109 0.000 1.187 21 E HN 0.282 nan 8.360 nan 0.000 0.416 22 V N 3.698 123.507 119.914 -0.175 0.000 2.394 22 V HA 0.382 4.502 4.120 0.000 0.000 0.282 22 V C -0.153 175.776 176.094 -0.275 0.000 1.031 22 V CA -0.431 61.742 62.300 -0.211 0.000 0.881 22 V CB 1.390 33.254 31.823 0.070 0.000 0.982 22 V HN 0.692 nan 8.190 nan 0.000 0.451 23 E N 3.481 123.517 120.200 -0.273 0.000 2.292 23 E HA 0.423 4.773 4.350 0.000 0.000 0.272 23 E C -1.024 175.477 176.600 -0.164 0.000 0.881 23 E CA -0.914 55.315 56.400 -0.285 0.000 0.754 23 E CB 1.853 31.426 29.700 -0.213 0.000 1.201 23 E HN 0.574 nan 8.360 nan 0.000 0.425 24 K N 2.322 122.647 120.400 -0.126 0.000 2.349 24 K HA 0.160 4.480 4.320 0.000 0.000 0.288 24 K C -0.480 176.090 176.600 -0.051 0.000 1.058 24 K CA -0.386 55.884 56.287 -0.028 0.000 0.953 24 K CB 1.062 33.579 32.500 0.028 0.000 0.997 24 K HN 0.294 nan 8.250 nan 0.000 0.477 25 V N 5.365 125.255 119.914 -0.040 0.000 2.441 25 V HA -0.091 4.029 4.120 0.000 0.000 0.279 25 V C 0.775 176.854 176.094 -0.025 0.000 0.990 25 V CA 0.513 62.794 62.300 -0.031 0.000 1.116 25 V CB -0.686 31.128 31.823 -0.016 0.000 0.977 25 V HN 0.631 nan 8.190 nan 0.000 0.470 26 R N 3.473 123.955 120.500 -0.029 0.000 2.390 26 R HA 0.319 4.659 4.340 0.000 0.000 0.291 26 R C 0.424 176.715 176.300 -0.014 0.000 1.070 26 R CA -0.348 55.738 56.100 -0.023 0.000 1.014 26 R CB 0.709 30.992 30.300 -0.028 0.000 1.007 26 R HN 0.685 nan 8.270 nan 0.000 0.466 27 S N 1.014 116.708 115.700 -0.010 0.000 2.549 27 S HA 0.113 4.583 4.470 0.000 0.000 0.286 27 S C 0.518 175.116 174.600 -0.004 0.000 1.314 27 S CA -0.477 57.720 58.200 -0.005 0.000 1.062 27 S CB 1.136 64.334 63.200 -0.003 0.000 0.865 27 S HN 0.715 nan 8.310 nan 0.000 0.498 28 G N 1.880 110.680 108.800 0.000 0.000 2.420 28 G HA2 0.408 4.368 3.960 0.000 0.000 0.284 28 G HA3 0.408 4.368 3.960 0.000 0.000 0.284 28 G C -0.172 174.729 174.900 0.002 0.000 1.177 28 G CA -0.689 44.412 45.100 0.001 0.000 0.841 28 G HN 0.625 nan 8.290 nan 0.000 0.527 29 R N 0.241 120.742 120.500 0.001 0.000 2.615 29 R HA 0.174 4.514 4.340 0.000 0.000 0.270 29 R C 0.239 176.541 176.300 0.004 0.000 1.081 29 R CA -0.174 55.927 56.100 0.001 0.000 1.154 29 R CB 0.501 30.800 30.300 -0.002 0.000 1.063 29 R HN 0.557 nan 8.270 nan 0.000 0.519 30 Q N 0.064 119.866 119.800 0.004 0.000 2.230 30 Q HA 0.114 4.454 4.340 0.000 0.000 0.248 30 Q C 0.754 176.756 176.000 0.003 0.000 0.915 30 Q CA -0.138 55.669 55.803 0.006 0.000 0.900 30 Q CB 1.934 30.675 28.738 0.006 0.000 1.229 30 Q HN 0.772 nan 8.270 nan 0.000 0.439 31 T N -2.701 111.856 114.554 0.005 0.000 3.057 31 T HA 0.141 4.491 4.350 0.000 0.000 0.254 31 T C 1.207 175.905 174.700 -0.004 0.000 1.094 31 T CA 0.410 62.511 62.100 0.002 0.000 1.088 31 T CB 0.041 68.914 68.868 0.007 0.000 0.934 31 T HN 0.939 nan 8.240 nan 0.000 0.497 32 G N 1.600 110.396 108.800 -0.005 0.000 2.249 32 G HA2 -0.262 3.698 3.960 0.000 0.000 0.273 32 G HA3 -0.262 3.698 3.960 0.000 0.000 0.273 32 G C 0.439 175.326 174.900 -0.022 0.000 1.036 32 G CA 0.677 45.766 45.100 -0.019 0.000 0.824 32 G HN 0.567 nan 8.290 nan 0.000 0.504 33 M N -1.738 117.859 119.600 -0.006 0.000 2.289 33 M HA 0.231 4.711 4.480 0.000 0.000 0.335 33 M C 0.920 177.235 176.300 0.024 0.000 0.961 33 M CA -0.229 55.072 55.300 0.002 0.000 1.018 33 M CB 0.586 33.191 32.600 0.008 0.000 1.678 33 M HN 0.030 nan 8.290 nan 0.000 0.589 34 K N -0.047 120.373 120.400 0.034 0.000 2.132 34 K HA -0.024 4.296 4.320 0.000 0.000 0.240 34 K C 0.381 177.042 176.600 0.102 0.000 1.036 34 K CA -0.010 56.328 56.287 0.086 0.000 0.888 34 K CB 0.259 32.816 32.500 0.095 0.000 1.071 34 K HN 0.180 nan 8.250 nan 0.000 0.502 35 W N 1.562 122.873 121.300 0.019 0.000 2.335 35 W HA -0.214 4.446 4.660 0.000 0.000 0.311 35 W C 1.477 178.017 176.519 0.035 0.000 1.213 35 W CA 1.236 58.595 57.345 0.023 0.000 1.274 35 W CB -0.316 29.160 29.460 0.028 0.000 1.148 35 W HN 0.577 nan 8.180 nan 0.000 0.498 36 I N 1.578 122.034 120.570 -0.189 0.000 2.335 36 I HA -0.321 3.849 4.170 0.000 0.000 0.251 36 I C 1.971 177.874 176.117 -0.355 0.000 1.129 36 I CA 2.171 63.205 61.300 -0.444 0.000 1.402 36 I CB -0.709 37.276 38.000 -0.026 0.000 1.069 36 I HN 0.040 nan 8.210 nan 0.000 0.424 37 D N 0.247 120.519 120.400 -0.214 0.000 2.117 37 D HA -0.171 4.469 4.640 0.000 0.000 0.198 37 D C 2.259 178.398 176.300 -0.268 0.000 0.982 37 D CA 1.261 55.148 54.000 -0.188 0.000 0.828 37 D CB -0.164 40.576 40.800 -0.099 0.000 0.967 37 D HN 0.453 nan 8.370 nan 0.000 0.464 38 R N 0.768 121.102 120.500 -0.278 0.000 2.092 38 R HA -0.093 4.247 4.340 0.000 0.000 0.231 38 R C 2.385 178.470 176.300 -0.358 0.000 1.119 38 R CA 0.733 56.680 56.100 -0.256 0.000 0.970 38 R CB -0.307 29.895 30.300 -0.165 0.000 0.864 38 R HN 0.239 nan 8.270 nan 0.000 0.440 39 Q N 1.157 120.625 119.800 -0.554 0.000 2.124 39 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 39 Q C 2.202 177.808 176.000 -0.657 0.000 0.977 39 Q CA 1.381 56.877 55.803 -0.511 0.000 0.850 39 Q CB 0.050 28.391 28.738 -0.662 0.000 0.901 39 Q HN 0.232 nan 8.270 nan 0.000 0.429 40 R N 0.244 120.212 120.500 -0.887 0.000 2.080 40 R HA -0.179 4.161 4.340 0.000 0.000 0.236 40 R C 1.986 177.824 176.300 -0.771 0.000 1.137 40 R CA 2.014 57.284 56.100 -1.383 0.000 0.943 40 R CB -0.022 29.800 30.300 -0.797 0.000 0.846 40 R HN 0.356 nan 8.270 nan 0.000 0.431 41 E N -0.369 119.561 120.200 -0.449 0.000 2.051 41 E HA -0.192 4.158 4.350 0.000 0.000 0.192 41 E C 2.284 178.745 176.600 -0.233 0.000 0.991 41 E CA 1.000 57.233 56.400 -0.278 0.000 0.799 41 E CB -0.054 29.532 29.700 -0.191 0.000 0.748 41 E HN 0.308 nan 8.360 nan 0.000 0.449 42 R N 0.766 121.130 120.500 -0.228 0.000 2.082 42 R HA -0.079 4.261 4.340 0.000 0.000 0.234 42 R C 1.320 177.551 176.300 -0.114 0.000 1.136 42 R CA 1.220 57.235 56.100 -0.140 0.000 0.935 42 R CB -0.288 29.948 30.300 -0.106 0.000 0.842 42 R HN 0.110 nan 8.270 nan 0.000 0.430 43 N N 0.558 119.174 118.700 -0.140 0.000 2.416 43 N HA 0.025 4.765 4.740 0.000 0.000 0.215 43 N C -0.848 174.651 175.510 -0.019 0.000 1.208 43 N CA 0.360 53.395 53.050 -0.024 0.000 0.834 43 N CB 0.780 39.348 38.487 0.135 0.000 1.072 43 N HN -0.032 nan 8.380 nan 0.000 0.472 44 S N -0.328 115.311 115.700 -0.102 0.000 2.667 44 S HA 0.659 5.129 4.470 0.000 0.000 0.304 44 S C 0.624 175.201 174.600 -0.038 0.000 1.135 44 S CA -0.840 57.324 58.200 -0.060 0.000 1.125 44 S CB 1.662 64.779 63.200 -0.139 0.000 0.996 44 S HN 0.407 nan 8.310 nan 0.000 0.474 45 G N 1.876 110.672 108.800 -0.006 0.000 3.302 45 G HA2 0.608 4.568 3.960 0.000 0.000 0.170 45 G HA3 0.608 4.568 3.960 0.000 0.000 0.170 45 G C -0.462 174.439 174.900 0.002 0.000 1.119 45 G CA -0.836 44.260 45.100 -0.007 0.000 0.826 45 G HN 0.585 nan 8.290 nan 0.000 0.646 46 I N 2.076 122.648 120.570 0.004 0.000 2.598 46 I HA 0.386 4.556 4.170 0.000 0.000 0.284 46 I C 1.204 177.328 176.117 0.011 0.000 1.140 46 I CA 1.227 62.531 61.300 0.005 0.000 1.420 46 I CB -0.014 37.989 38.000 0.004 0.000 1.387 46 I HN 1.030 nan 8.210 nan 0.000 0.553 47 G N 5.285 114.092 108.800 0.010 0.000 2.681 47 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 47 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 47 G C -0.213 174.699 174.900 0.020 0.000 1.353 47 G CA -0.448 44.660 45.100 0.013 0.000 0.872 47 G HN 0.865 nan 8.290 nan 0.000 0.557 48 N N 0.771 119.483 118.700 0.021 0.000 2.293 48 N HA 0.136 4.876 4.740 0.000 0.000 0.253 48 N C 0.837 176.373 175.510 0.043 0.000 1.248 48 N CA 1.006 54.072 53.050 0.027 0.000 0.845 48 N CB 0.358 38.856 38.487 0.019 0.000 1.073 48 N HN 0.442 nan 8.380 nan 0.000 0.464 49 D N 2.662 123.101 120.400 0.065 0.000 2.340 49 D HA 0.160 4.800 4.640 0.000 0.000 0.217 49 D C 1.348 177.727 176.300 0.131 0.000 1.081 49 D CA 0.735 54.807 54.000 0.120 0.000 0.842 49 D CB -0.219 40.680 40.800 0.165 0.000 0.934 49 D HN 0.752 nan 8.370 nan 0.000 0.511 50 G N 2.895 111.724 108.800 0.047 0.000 2.536 50 G HA2 -0.429 3.531 3.960 0.000 0.000 0.277 50 G HA3 -0.429 3.531 3.960 0.000 0.000 0.277 50 G C 1.125 175.971 174.900 -0.090 0.000 1.155 50 G CA 0.572 45.662 45.100 -0.016 0.000 0.960 50 G HN 0.362 nan 8.290 nan 0.000 0.544 51 K N 0.283 120.532 120.400 -0.252 0.000 2.097 51 K HA 0.119 4.439 4.320 0.000 0.000 0.206 51 K C 2.185 178.570 176.600 -0.358 0.000 1.049 51 K CA 2.211 58.273 56.287 -0.375 0.000 0.933 51 K CB -0.346 31.797 32.500 -0.595 0.000 0.717 51 K HN 0.448 nan 8.250 nan 0.000 0.442 52 F N 1.801 121.737 119.950 -0.025 0.000 2.802 52 F HA 0.072 4.599 4.527 0.000 0.000 0.302 52 F C 1.046 176.832 175.800 -0.024 0.000 1.211 52 F CA -0.044 57.936 58.000 -0.032 0.000 1.431 52 F CB 0.261 39.234 39.000 -0.046 0.000 1.114 52 F HN -0.010 nan 8.300 nan 0.000 0.567 53 S N -1.064 114.680 115.700 0.074 0.000 2.593 53 S HA 0.157 4.627 4.470 0.000 0.000 0.236 53 S C 0.765 175.376 174.600 0.018 0.000 0.991 53 S CA -0.399 57.831 58.200 0.050 0.000 0.963 53 S CB 0.192 63.414 63.200 0.037 0.000 0.865 53 S HN 0.186 nan 8.310 nan 0.000 0.488 54 K N 1.263 121.664 120.400 0.003 0.000 2.520 54 K HA 0.662 4.982 4.320 0.000 0.000 0.256 54 K C -0.183 176.420 176.600 0.005 0.000 1.033 54 K CA -0.617 55.665 56.287 -0.007 0.000 1.007 54 K CB 0.799 33.281 32.500 -0.030 0.000 1.330 54 K HN 0.104 nan 8.250 nan 0.000 0.507 55 V N -2.275 117.640 119.914 0.001 0.000 3.216 55 V HA 0.373 4.493 4.120 0.000 0.000 0.302 55 V C -2.741 173.354 176.094 0.002 0.000 1.286 55 V CA -2.103 60.200 62.300 0.005 0.000 1.048 55 V CB 0.536 32.362 31.823 0.005 0.000 1.081 55 V HN 0.604 nan 8.190 nan 0.000 0.442 56 P HA 0.207 nan 4.420 nan 0.000 0.261 56 P C 1.127 178.428 177.300 0.001 0.000 1.165 56 P CA 1.058 64.160 63.100 0.003 0.000 0.759 56 P CB 0.574 32.276 31.700 0.004 0.000 0.772 57 G N 1.619 110.420 108.800 0.001 0.000 2.433 57 G HA2 0.247 4.207 3.960 0.000 0.000 0.216 57 G HA3 0.247 4.207 3.960 0.000 0.000 0.216 57 G C 0.711 175.612 174.900 0.000 0.000 1.186 57 G CA 0.876 45.976 45.100 -0.000 0.000 0.779 57 G HN 0.970 nan 8.290 nan 0.000 0.543 58 G N -1.250 107.551 108.800 0.001 0.000 2.288 58 G HA2 0.294 4.254 3.960 0.000 0.000 0.227 58 G HA3 0.294 4.254 3.960 0.000 0.000 0.227 58 G C -2.165 172.735 174.900 0.000 0.000 1.339 58 G CA 0.035 45.135 45.100 0.001 0.000 1.057 58 G HN 0.314 nan 8.290 nan 0.000 0.470 59 D N 0.118 120.518 120.400 0.000 0.000 2.661 59 D HA 0.578 5.218 4.640 0.000 0.000 0.228 59 D C -0.727 175.573 176.300 0.000 0.000 1.183 59 D CA -0.553 53.446 54.000 -0.001 0.000 0.844 59 D CB 2.529 43.328 40.800 -0.002 0.000 1.555 59 D HN 0.390 nan 8.370 nan 0.000 0.453 60 K N 1.661 122.060 120.400 -0.000 0.000 2.144 60 K HA 0.327 4.647 4.320 0.000 0.000 0.270 60 K C -1.373 175.227 176.600 0.000 0.000 1.005 60 K CA -1.604 54.684 56.287 0.001 0.000 0.932 60 K CB 0.793 33.294 32.500 0.002 0.000 1.021 60 K HN 0.040 nan 8.250 nan 0.000 0.462 61 P HA -0.135 nan 4.420 nan 0.000 0.217 61 P C -0.489 176.812 177.300 0.000 0.000 1.148 61 P CA 1.213 64.314 63.100 0.002 0.000 0.834 61 P CB 0.297 32.000 31.700 0.005 0.000 0.783 62 T N -0.029 114.525 114.554 -0.000 0.000 2.956 62 T HA 0.318 4.668 4.350 0.000 0.000 0.312 62 T C -0.486 174.206 174.700 -0.013 0.000 1.151 62 T CA -0.828 61.268 62.100 -0.006 0.000 1.024 62 T CB 2.451 71.320 68.868 0.002 0.000 1.140 62 T HN -0.169 nan 8.240 nan 0.000 0.473 63 K N 1.901 122.284 120.400 -0.028 0.000 2.095 63 K HA 0.546 4.866 4.320 0.000 0.000 0.252 63 K C 0.074 176.633 176.600 -0.069 0.000 0.977 63 K CA -0.768 55.495 56.287 -0.039 0.000 0.900 63 K CB 1.775 34.249 32.500 -0.042 0.000 1.060 63 K HN 0.455 nan 8.250 nan 0.000 0.449 64 K N 0.564 120.920 120.400 -0.073 0.000 2.117 64 K HA 0.199 4.519 4.320 0.000 0.000 0.240 64 K C -0.175 176.295 176.600 -0.217 0.000 1.031 64 K CA -0.272 55.943 56.287 -0.121 0.000 0.909 64 K CB 0.489 32.955 32.500 -0.057 0.000 1.097 64 K HN 0.390 nan 8.250 nan 0.000 0.492 65 T N 1.478 115.804 114.554 -0.380 0.000 2.727 65 T HA 0.025 4.375 4.350 0.000 0.000 0.295 65 T C -0.491 174.062 174.700 -0.244 0.000 0.915 65 T CA -0.203 61.606 62.100 -0.484 0.000 1.066 65 T CB 0.244 68.451 68.868 -1.102 0.000 0.891 65 T HN 0.362 nan 8.240 nan 0.000 0.516 66 D N 4.654 124.962 120.400 -0.153 0.000 2.557 66 D HA 0.317 4.957 4.640 0.000 0.000 0.236 66 D C -0.284 175.985 176.300 -0.050 0.000 1.154 66 D CA -0.334 53.626 54.000 -0.067 0.000 0.985 66 D CB -0.246 40.525 40.800 -0.048 0.000 1.010 66 D HN 0.422 nan 8.370 nan 0.000 0.516 67 L N 1.344 122.546 121.223 -0.034 0.000 2.313 67 L HA 0.563 4.903 4.340 0.000 0.000 0.268 67 L C 0.547 177.378 176.870 -0.066 0.000 1.010 67 L CA -1.053 53.742 54.840 -0.075 0.000 0.814 67 L CB 1.796 43.758 42.059 -0.162 0.000 1.304 67 L HN -0.109 nan 8.230 nan 0.000 0.441 68 K N 0.714 121.000 120.400 -0.190 0.000 2.324 68 K HA 0.490 4.810 4.320 0.000 0.000 0.253 68 K C -1.827 174.578 176.600 -0.325 0.000 0.932 68 K CA -0.657 55.554 56.287 -0.127 0.000 0.799 68 K CB 2.000 34.451 32.500 -0.082 0.000 1.154 68 K HN 0.274 nan 8.250 nan 0.000 0.425 69 Y N 1.957 122.129 120.300 -0.214 0.000 2.356 69 Y HA 0.319 4.869 4.550 0.000 0.000 0.334 69 Y C 0.114 176.012 175.900 -0.004 0.000 0.958 69 Y CA -0.760 57.197 58.100 -0.238 0.000 1.196 69 Y CB 1.195 39.210 38.460 -0.741 0.000 1.137 69 Y HN 0.184 nan 8.280 nan 0.000 0.485 70 R N 1.981 122.564 120.500 0.140 0.000 2.294 70 R HA 0.338 4.678 4.340 0.000 0.000 0.319 70 R C -0.759 175.556 176.300 0.026 0.000 0.984 70 R CA -0.659 55.510 56.100 0.115 0.000 0.861 70 R CB 1.495 31.793 30.300 -0.004 0.000 1.104 70 R HN 0.731 nan 8.270 nan 0.000 0.451 71 C N 3.585 122.841 119.300 -0.072 0.000 2.624 71 C HA 0.152 4.612 4.460 0.000 0.000 0.397 71 C C 2.068 176.886 174.990 -0.288 0.000 1.331 71 C CA -0.265 58.453 59.018 -0.500 0.000 1.716 71 C CB -0.759 26.819 27.740 -0.270 0.000 2.452 71 C HN 1.020 nan 8.230 nan 0.000 0.586 72 G N 3.569 112.182 108.800 -0.311 0.000 2.499 72 G HA2 -0.220 3.740 3.960 0.000 0.000 0.221 72 G HA3 -0.220 3.740 3.960 0.000 0.000 0.221 72 G C 1.368 176.199 174.900 -0.114 0.000 1.109 72 G CA 1.346 46.348 45.100 -0.163 0.000 0.749 72 G HN 0.903 nan 8.290 nan 0.000 0.568 73 E N -0.718 119.408 120.200 -0.123 0.000 2.067 73 E HA -0.067 4.283 4.350 0.000 0.000 0.194 73 E C 2.661 179.223 176.600 -0.063 0.000 0.950 73 E CA 0.661 57.015 56.400 -0.076 0.000 0.872 73 E CB -0.348 29.314 29.700 -0.063 0.000 0.877 73 E HN 0.339 nan 8.360 nan 0.000 0.470 74 C N 0.095 119.357 119.300 -0.063 0.000 2.437 74 C HA 0.367 4.827 4.460 0.000 0.000 0.283 74 C C 1.915 176.877 174.990 -0.046 0.000 1.424 74 C CA 0.409 59.400 59.018 -0.045 0.000 1.782 74 C CB -1.154 26.567 27.740 -0.031 0.000 1.833 74 C HN 0.725 nan 8.230 nan 0.000 0.532 75 G N 0.439 109.207 108.800 -0.054 0.000 2.162 75 G HA2 -0.240 3.720 3.960 0.000 0.000 0.260 75 G HA3 -0.240 3.720 3.960 0.000 0.000 0.260 75 G C -0.082 174.807 174.900 -0.020 0.000 0.976 75 G CA 0.460 45.534 45.100 -0.043 0.000 0.655 75 G HN 0.749 nan 8.290 nan 0.000 0.533 76 K N 0.613 121.015 120.400 0.003 0.000 2.201 76 K HA 0.671 4.991 4.320 0.000 0.000 0.278 76 K C 0.541 177.258 176.600 0.194 0.000 1.027 76 K CA 0.152 56.454 56.287 0.025 0.000 0.909 76 K CB 1.640 34.069 32.500 -0.119 0.000 1.062 76 K HN 0.416 nan 8.250 nan 0.000 0.465 77 A N 3.098 126.029 122.820 0.184 0.000 2.279 77 A HA 0.424 4.744 4.320 0.000 0.000 0.303 77 A C -0.547 177.282 177.584 0.409 0.000 1.108 77 A CA -0.512 51.680 52.037 0.257 0.000 0.830 77 A CB 0.460 19.532 19.000 0.120 0.000 1.106 77 A HN 0.946 nan 8.150 nan 0.000 0.493 78 H N -0.522 118.709 119.070 0.268 0.000 2.985 78 H HA 0.711 5.267 4.556 0.000 0.000 0.360 78 H C -1.975 173.479 175.328 0.209 0.000 1.221 78 H CA -1.042 55.124 56.048 0.196 0.000 1.121 78 H CB 0.799 30.578 29.762 0.028 0.000 1.854 78 H HN 0.499 nan 8.280 nan 0.000 0.551 79 L N 1.461 122.782 121.223 0.163 0.000 2.330 79 L HA 0.635 4.975 4.340 0.000 0.000 0.271 79 L C 0.242 177.177 176.870 0.108 0.000 1.013 79 L CA -0.834 54.083 54.840 0.128 0.000 0.816 79 L CB 1.898 44.030 42.059 0.121 0.000 1.287 79 L HN 0.516 nan 8.230 nan 0.000 0.435 80 R N 0.485 121.048 120.500 0.104 0.000 2.867 80 R HA 0.402 4.742 4.340 0.000 0.000 0.268 80 R C -0.946 175.436 176.300 0.137 0.000 1.014 80 R CA -1.032 55.105 56.100 0.062 0.000 0.946 80 R CB 2.153 32.392 30.300 -0.103 0.000 1.208 80 R HN 0.548 nan 8.270 nan 0.000 0.477 81 E N 0.032 120.309 120.200 0.129 0.000 2.438 81 E HA 0.094 4.445 4.350 0.000 0.000 0.261 81 E C 0.033 176.767 176.600 0.223 0.000 1.103 81 E CA 0.213 56.701 56.400 0.147 0.000 0.959 81 E CB 0.714 30.494 29.700 0.134 0.000 0.958 81 E HN 0.629 nan 8.360 nan 0.000 0.447 82 G N 0.975 109.876 108.800 0.168 0.000 2.597 82 G HA2 0.547 4.507 3.960 0.000 0.000 0.317 82 G HA3 0.547 4.507 3.960 0.000 0.000 0.317 82 G C -1.721 173.318 174.900 0.232 0.000 1.230 82 G CA -0.767 44.393 45.100 0.101 0.000 0.996 82 G HN 0.620 nan 8.290 nan 0.000 0.490 83 W N -0.408 120.913 121.300 0.034 0.000 3.274 83 W HA 0.654 5.314 4.660 0.000 0.000 0.327 83 W C -0.253 176.273 176.519 0.011 0.000 1.172 83 W CA -1.648 55.708 57.345 0.019 0.000 1.217 83 W CB 0.945 30.413 29.460 0.014 0.000 1.376 83 W HN 0.515 nan 8.180 nan 0.000 0.507 84 R N 2.740 123.314 120.500 0.124 0.000 2.485 84 R HA 0.323 4.663 4.340 0.000 0.000 0.304 84 R C -0.228 176.113 176.300 0.067 0.000 0.934 84 R CA 1.072 57.200 56.100 0.047 0.000 1.102 84 R CB 0.007 30.352 30.300 0.074 0.000 0.906 84 R HN 0.625 nan 8.270 nan 0.000 0.407 85 A N 2.227 125.019 122.820 -0.046 0.000 2.442 85 A HA 0.425 4.745 4.320 0.000 0.000 0.284 85 A C 0.927 178.488 177.584 -0.038 0.000 1.058 85 A CA -0.389 51.636 52.037 -0.020 0.000 0.738 85 A CB 1.633 20.566 19.000 -0.112 0.000 1.242 85 A HN 0.759 nan 8.150 nan 0.000 0.421 86 G N 1.019 109.817 108.800 -0.003 0.000 2.469 86 G HA2 -0.009 3.951 3.960 0.000 0.000 0.220 86 G HA3 -0.009 3.951 3.960 0.000 0.000 0.220 86 G C 0.823 175.709 174.900 -0.022 0.000 1.136 86 G CA 1.227 46.321 45.100 -0.010 0.000 0.759 86 G HN 0.787 nan 8.290 nan 0.000 0.562 87 R N -1.554 118.930 120.500 -0.026 0.000 2.604 87 R HA 0.526 4.866 4.340 0.000 0.000 0.270 87 R C -2.300 173.964 176.300 -0.059 0.000 1.052 87 R CA -0.812 55.267 56.100 -0.036 0.000 0.902 87 R CB 1.589 31.878 30.300 -0.018 0.000 1.233 87 R HN 0.115 nan 8.270 nan 0.000 0.455 88 L N 2.223 123.392 121.223 -0.090 0.000 2.381 88 L HA 0.525 4.865 4.340 0.000 0.000 0.274 88 L C -1.309 175.447 176.870 -0.191 0.000 0.988 88 L CA -0.109 54.626 54.840 -0.176 0.000 0.824 88 L CB 2.023 43.925 42.059 -0.261 0.000 1.263 88 L HN 0.638 nan 8.230 nan 0.000 0.410 89 E N 3.368 123.424 120.200 -0.240 0.000 2.272 89 E HA 0.509 4.859 4.350 0.000 0.000 0.269 89 E C -1.471 174.979 176.600 -0.250 0.000 0.877 89 E CA -0.416 55.901 56.400 -0.138 0.000 0.755 89 E CB 1.693 31.379 29.700 -0.023 0.000 1.192 89 E HN 0.346 nan 8.360 nan 0.000 0.422 90 F N 1.223 121.191 119.950 0.030 0.000 2.378 90 F HA 0.305 4.832 4.527 0.000 0.000 0.325 90 F C 0.593 176.418 175.800 0.043 0.000 1.097 90 F CA -0.536 57.489 58.000 0.043 0.000 1.079 90 F CB 0.955 39.972 39.000 0.029 0.000 1.240 90 F HN 0.200 nan 8.300 nan 0.000 0.519 91 Q N 2.303 122.242 119.800 0.232 0.000 2.394 91 Q HA 0.353 4.693 4.340 0.000 0.000 0.259 91 Q C -0.671 175.415 176.000 0.143 0.000 1.021 91 Q CA -0.557 55.335 55.803 0.148 0.000 0.805 91 Q CB 1.665 30.468 28.738 0.109 0.000 1.226 91 Q HN 0.686 nan 8.270 nan 0.000 0.476 92 E N 0.000 120.266 120.200 0.110 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.447 56.400 0.078 0.000 0.976 92 E CB 0.000 29.742 29.700 0.071 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440