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 1tzi_1_V DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKKD 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.609 176.600 0.015 0.000 1.382 13 E CA 0.000 56.407 56.400 0.012 0.000 0.976 13 E CB 0.000 29.706 29.700 0.010 0.000 0.812 14 V N 2.273 122.199 119.914 0.019 0.000 2.531 14 V HA 0.272 4.393 4.120 0.000 0.000 0.301 14 V C 0.066 176.177 176.094 0.028 0.000 1.034 14 V CA -0.967 61.348 62.300 0.025 0.000 0.865 14 V CB 1.945 33.786 31.823 0.029 0.000 0.995 14 V HN 0.563 nan 8.190 nan 0.000 0.424 15 V N 5.390 125.322 119.914 0.030 0.000 2.479 15 V HA 0.183 4.303 4.120 0.000 0.000 0.281 15 V C 0.714 176.837 176.094 0.048 0.000 1.031 15 V CA -0.484 61.833 62.300 0.029 0.000 1.038 15 V CB 0.413 32.247 31.823 0.019 0.000 0.981 15 V HN 0.755 nan 8.190 nan 0.000 0.478 16 K N 3.480 123.910 120.400 0.051 0.000 2.295 16 K HA 0.121 4.441 4.320 0.000 0.000 0.270 16 K C 0.894 177.562 176.600 0.115 0.000 1.011 16 K CA -0.243 56.096 56.287 0.086 0.000 0.953 16 K CB 0.734 33.276 32.500 0.070 0.000 0.956 16 K HN 0.610 nan 8.250 nan 0.000 0.477 17 F N 4.280 124.248 119.950 0.030 0.000 2.063 17 F HA -0.336 4.191 4.527 0.000 0.000 0.298 17 F C 2.136 177.979 175.800 0.071 0.000 1.109 17 F CA 2.041 60.071 58.000 0.051 0.000 1.212 17 F CB -0.100 38.923 39.000 0.038 0.000 0.973 17 F HN 0.567 nan 8.300 nan 0.000 0.480 18 M N -0.984 118.672 119.600 0.093 0.000 2.296 18 M HA -0.120 4.360 4.480 0.000 0.000 0.265 18 M C 1.230 177.477 176.300 -0.088 0.000 1.064 18 M CA 2.148 57.415 55.300 -0.055 0.000 1.109 18 M CB -1.260 31.380 32.600 0.067 0.000 1.396 18 M HN 0.105 nan 8.290 nan 0.000 0.430 19 D N 1.322 121.695 120.400 -0.044 0.000 2.183 19 D HA -0.049 4.591 4.640 0.000 0.000 0.203 19 D C 2.229 178.494 176.300 -0.059 0.000 0.969 19 D CA 0.959 54.938 54.000 -0.036 0.000 0.842 19 D CB 0.075 40.869 40.800 -0.010 0.000 0.957 19 D HN 0.202 nan 8.370 nan 0.000 0.484 20 V N 0.017 119.873 119.914 -0.097 0.000 2.358 20 V HA -0.237 3.884 4.120 0.000 0.000 0.246 20 V C 1.909 177.927 176.094 -0.126 0.000 1.047 20 V CA 1.357 63.594 62.300 -0.105 0.000 1.035 20 V CB -0.624 31.128 31.823 -0.118 0.000 0.658 20 V HN 0.296 nan 8.190 nan 0.000 0.452 21 Y N 0.447 120.523 120.300 -0.373 0.000 2.181 21 Y HA -0.258 4.292 4.550 0.000 0.000 0.288 21 Y C 2.834 178.642 175.900 -0.152 0.000 1.146 21 Y CA 2.168 60.068 58.100 -0.333 0.000 1.164 21 Y CB 0.023 38.136 38.460 -0.579 0.000 0.982 21 Y HN 0.212 nan 8.280 nan 0.000 0.515 22 Q N 0.337 120.191 119.800 0.091 0.000 2.167 22 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 22 Q C 2.009 177.985 176.000 -0.040 0.000 0.970 22 Q CA 1.192 57.023 55.803 0.048 0.000 0.855 22 Q CB -0.051 28.682 28.738 -0.010 0.000 0.911 22 Q HN 0.473 nan 8.270 nan 0.000 0.438 23 R N -0.174 120.288 120.500 -0.064 0.000 2.246 23 R HA 0.010 4.350 4.340 0.000 0.000 0.199 23 R C 2.089 178.357 176.300 -0.053 0.000 0.984 23 R CA 1.080 57.117 56.100 -0.104 0.000 1.015 23 R CB 0.266 30.533 30.300 -0.055 0.000 0.930 23 R HN 0.232 nan 8.270 nan 0.000 0.475 24 S N -1.466 114.219 115.700 -0.025 0.000 2.523 24 S HA 0.039 4.509 4.470 0.000 0.000 0.217 24 S C 0.306 174.918 174.600 0.020 0.000 0.996 24 S CA -0.635 57.569 58.200 0.006 0.000 0.921 24 S CB 0.005 63.166 63.200 -0.065 0.000 0.829 24 S HN 0.234 nan 8.310 nan 0.000 0.495 25 Y N 2.152 122.388 120.300 -0.106 0.000 2.425 25 Y HA 0.271 4.821 4.550 0.000 0.000 0.331 25 Y C 0.914 176.880 175.900 0.110 0.000 1.157 25 Y CA -0.809 57.243 58.100 -0.080 0.000 1.372 25 Y CB 0.433 38.853 38.460 -0.067 0.000 1.253 25 Y HN 0.358 nan 8.280 nan 0.000 0.536 26 c N 9.718 127.997 118.600 -0.536 0.000 1.279 26 c HA -0.091 4.479 4.570 0.000 0.000 0.485 26 c C -0.232 173.862 174.090 0.007 0.000 1.403 26 c CA 0.888 57.011 56.329 -0.343 0.000 1.738 26 c CB -2.687 39.463 42.510 -0.600 0.000 3.179 26 c HN 0.960 nan 8.230 nan 0.000 0.591 27 H N 3.655 122.679 119.070 -0.078 0.000 3.003 27 H HA 0.542 5.099 4.556 0.000 0.000 0.327 27 H C -3.430 171.900 175.328 0.004 0.000 1.353 27 H CA -2.080 53.966 56.048 -0.005 0.000 1.142 27 H CB 0.689 30.471 29.762 0.034 0.000 1.864 27 H HN 0.249 nan 8.280 nan 0.000 0.529 28 P HA 0.330 nan 4.420 nan 0.000 0.276 28 P C -0.542 176.644 177.300 -0.189 0.000 1.243 28 P CA -0.050 62.993 63.100 -0.095 0.000 0.768 28 P CB 0.535 32.253 31.700 0.030 0.000 0.856 29 I N 1.313 121.741 120.570 -0.237 0.000 2.647 29 I HA 0.274 4.444 4.170 0.000 0.000 0.295 29 I C -0.113 175.940 176.117 -0.107 0.000 1.078 29 I CA -1.208 59.984 61.300 -0.181 0.000 1.048 29 I CB 2.025 39.857 38.000 -0.279 0.000 1.239 29 I HN 0.185 nan 8.210 nan 0.000 0.421 30 E N 4.397 124.559 120.200 -0.063 0.000 2.498 30 E HA 0.144 4.494 4.350 0.000 0.000 0.252 30 E C -1.103 175.451 176.600 -0.077 0.000 1.025 30 E CA 0.552 56.913 56.400 -0.065 0.000 0.938 30 E CB 0.418 30.091 29.700 -0.043 0.000 0.947 30 E HN 0.619 nan 8.360 nan 0.000 0.478 31 T N 4.503 118.999 114.554 -0.097 0.000 2.924 31 T HA 0.470 4.821 4.350 0.000 0.000 0.291 31 T C -0.534 174.102 174.700 -0.107 0.000 1.045 31 T CA -0.756 61.284 62.100 -0.099 0.000 1.015 31 T CB 0.776 69.574 68.868 -0.117 0.000 1.103 31 T HN 0.378 nan 8.240 nan 0.000 0.496 32 L N 2.173 123.340 121.223 -0.094 0.000 2.366 32 L HA 0.502 4.842 4.340 0.000 0.000 0.266 32 L C -0.634 176.178 176.870 -0.097 0.000 1.010 32 L CA -0.911 53.868 54.840 -0.101 0.000 0.879 32 L CB 1.063 43.078 42.059 -0.074 0.000 1.228 32 L HN 0.333 nan 8.230 nan 0.000 0.439 33 V N 0.134 119.967 119.914 -0.135 0.000 2.509 33 V HA 0.201 4.322 4.120 0.000 0.000 0.284 33 V C 0.199 176.245 176.094 -0.080 0.000 1.047 33 V CA -0.638 61.600 62.300 -0.103 0.000 0.952 33 V CB 1.728 33.478 31.823 -0.121 0.000 0.988 33 V HN 0.552 nan 8.190 nan 0.000 0.469 34 D N 1.919 122.321 120.400 0.003 0.000 2.423 34 D HA 0.152 4.792 4.640 0.000 0.000 0.238 34 D C 0.895 177.261 176.300 0.111 0.000 1.142 34 D CA 0.334 54.387 54.000 0.088 0.000 0.884 34 D CB 0.870 41.758 40.800 0.146 0.000 1.199 34 D HN 0.455 nan 8.370 nan 0.000 0.438 35 I N 2.073 122.727 120.570 0.140 0.000 2.852 35 I HA -0.096 4.074 4.170 0.000 0.000 0.264 35 I C 1.583 177.768 176.117 0.114 0.000 1.179 35 I CA 0.052 61.395 61.300 0.071 0.000 1.480 35 I CB -0.075 37.773 38.000 -0.254 0.000 1.111 35 I HN 0.416 nan 8.210 nan 0.000 0.441 36 F N 1.442 121.507 119.950 0.191 0.000 2.161 36 F HA -0.266 4.261 4.527 0.001 0.000 0.300 36 F C 2.636 178.530 175.800 0.158 0.000 1.089 36 F CA 1.604 59.737 58.000 0.223 0.000 1.282 36 F CB -0.453 38.660 39.000 0.189 0.000 1.010 36 F HN 0.071 nan 8.300 nan 0.000 0.485 37 Q N -0.032 119.942 119.800 0.290 0.000 1.967 37 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 37 Q C 2.090 178.162 176.000 0.120 0.000 0.985 37 Q CA 1.554 57.458 55.803 0.169 0.000 0.839 37 Q CB -0.170 28.637 28.738 0.114 0.000 0.906 37 Q HN 0.169 nan 8.270 nan 0.000 0.423 38 E N -0.665 119.615 120.200 0.134 0.000 2.472 38 E HA -0.081 4.269 4.350 0.000 0.000 0.200 38 E C -0.461 176.041 176.600 -0.163 0.000 1.046 38 E CA 0.827 57.261 56.400 0.056 0.000 0.871 38 E CB 0.149 30.011 29.700 0.270 0.000 0.806 38 E HN 0.323 nan 8.360 nan 0.000 0.533 39 Y N -0.637 119.656 120.300 -0.012 0.000 2.332 39 Y HA 0.177 4.728 4.550 0.000 0.000 0.325 39 Y C -1.800 174.120 175.900 0.033 0.000 1.054 39 Y CA -1.858 56.212 58.100 -0.050 0.000 1.119 39 Y CB 2.334 40.694 38.460 -0.168 0.000 1.168 39 Y HN -0.122 nan 8.280 nan 0.000 0.439 40 P HA 0.049 nan 4.420 nan 0.000 0.210 40 P C 0.030 177.430 177.300 0.166 0.000 1.173 40 P CA 1.060 64.236 63.100 0.126 0.000 0.898 40 P CB 0.720 32.455 31.700 0.058 0.000 0.758 41 D N -0.334 120.154 120.400 0.146 0.000 2.395 41 D HA 0.045 4.685 4.640 0.000 0.000 0.226 41 D C -0.019 176.389 176.300 0.180 0.000 1.146 41 D CA 0.188 54.277 54.000 0.149 0.000 0.830 41 D CB -0.417 40.448 40.800 0.109 0.000 0.958 41 D HN 0.239 nan 8.370 nan 0.000 0.501 42 E N 0.904 121.232 120.200 0.215 0.000 2.122 42 E HA 0.071 4.422 4.350 0.000 0.000 0.288 42 E C 0.514 177.250 176.600 0.228 0.000 1.260 42 E CA -0.095 56.452 56.400 0.244 0.000 1.344 42 E CB 0.613 30.452 29.700 0.231 0.000 1.337 42 E HN 0.242 nan 8.360 nan 0.000 0.484 43 I N 0.553 121.265 120.570 0.235 0.000 3.968 43 I HA -0.015 4.155 4.170 0.000 0.000 0.328 43 I C 1.397 177.600 176.117 0.143 0.000 1.290 43 I CA 0.330 61.785 61.300 0.259 0.000 1.163 43 I CB 0.470 38.624 38.000 0.256 0.000 1.024 43 I HN 0.039 nan 8.210 nan 0.000 0.413 44 E N 0.167 120.424 120.200 0.095 0.000 2.335 44 E HA 0.053 4.404 4.350 0.000 0.000 0.191 44 E C -1.111 175.277 176.600 -0.353 0.000 1.150 44 E CA 0.345 56.691 56.400 -0.091 0.000 1.001 44 E CB -0.266 29.367 29.700 -0.112 0.000 1.127 44 E HN 0.449 nan 8.360 nan 0.000 0.462 45 Y N -1.528 118.675 120.300 -0.162 0.000 2.656 45 Y HA 0.459 5.009 4.550 0.000 0.000 0.334 45 Y C -0.535 175.074 175.900 -0.484 0.000 1.179 45 Y CA -1.000 56.859 58.100 -0.401 0.000 1.050 45 Y CB 1.458 39.523 38.460 -0.660 0.000 1.308 45 Y HN -0.168 nan 8.280 nan 0.000 0.456 46 I N 1.653 121.983 120.570 -0.399 0.000 2.769 46 I HA 0.443 4.613 4.170 0.000 0.000 0.298 46 I C -1.507 174.303 176.117 -0.511 0.000 1.128 46 I CA -0.707 60.402 61.300 -0.319 0.000 1.031 46 I CB 2.162 40.143 38.000 -0.031 0.000 1.235 46 I HN 0.412 nan 8.210 nan 0.000 0.423 47 F N 4.202 124.179 119.950 0.046 0.000 2.538 47 F HA 0.562 5.089 4.527 0.000 0.000 0.325 47 F C -0.007 175.814 175.800 0.036 0.000 1.066 47 F CA -0.788 57.213 58.000 0.002 0.000 0.946 47 F CB 1.682 40.642 39.000 -0.068 0.000 1.199 47 F HN 0.032 nan 8.300 nan 0.000 0.473 48 K N 3.364 123.895 120.400 0.218 0.000 2.578 48 K HA 0.332 4.652 4.320 0.000 0.000 0.250 48 K C -2.854 173.801 176.600 0.092 0.000 0.955 48 K CA -1.753 54.608 56.287 0.123 0.000 0.825 48 K CB 2.302 34.848 32.500 0.076 0.000 1.151 48 K HN 0.234 nan 8.250 nan 0.000 0.432 49 P HA 0.001 nan 4.420 nan 0.000 0.270 49 P C 0.673 178.043 177.300 0.117 0.000 1.223 49 P CA -0.068 63.072 63.100 0.067 0.000 0.785 49 P CB 0.680 32.392 31.700 0.020 0.000 0.923 50 S N -0.330 115.456 115.700 0.142 0.000 2.515 50 S HA -0.006 4.465 4.470 0.000 0.000 0.231 50 S C 1.090 175.783 174.600 0.156 0.000 0.987 50 S CA 0.261 58.599 58.200 0.229 0.000 0.936 50 S CB -1.199 62.147 63.200 0.242 0.000 0.766 50 S HN 0.768 nan 8.310 nan 0.000 0.528 51 C N 0.036 119.363 119.300 0.044 0.000 3.154 51 C HA 0.953 5.414 4.460 0.000 0.000 0.312 51 C C -0.704 174.196 174.990 -0.150 0.000 1.349 51 C CA -0.522 58.468 59.018 -0.047 0.000 1.518 51 C CB 1.260 28.984 27.740 -0.026 0.000 1.934 51 C HN 0.650 nan 8.230 nan 0.000 0.462 52 V N -2.650 117.101 119.914 -0.271 0.000 3.087 52 V HA 0.838 4.959 4.120 0.000 0.000 0.306 52 V C -3.017 172.889 176.094 -0.313 0.000 1.187 52 V CA -1.670 60.410 62.300 -0.367 0.000 0.999 52 V CB 1.930 33.285 31.823 -0.780 0.000 1.049 52 V HN 0.915 nan 8.190 nan 0.000 0.431 53 P HA 0.531 nan 4.420 nan 0.000 0.288 53 P C -1.098 176.092 177.300 -0.183 0.000 1.363 53 P CA -0.078 62.920 63.100 -0.171 0.000 0.837 53 P CB 0.892 32.523 31.700 -0.115 0.000 0.981 54 L N 3.692 124.801 121.223 -0.189 0.000 2.346 54 L HA 0.488 4.828 4.340 0.000 0.000 0.276 54 L C 0.647 177.430 176.870 -0.145 0.000 1.006 54 L CA -1.323 53.416 54.840 -0.169 0.000 0.817 54 L CB 1.889 43.824 42.059 -0.207 0.000 1.272 54 L HN 0.213 nan 8.230 nan 0.000 0.421 55 M N 3.729 123.262 119.600 -0.111 0.000 2.252 55 M HA 0.181 4.661 4.480 0.000 0.000 0.348 55 M C -0.511 175.694 176.300 -0.159 0.000 1.334 55 M CA 0.987 56.230 55.300 -0.096 0.000 1.071 55 M CB -0.180 32.395 32.600 -0.043 0.000 1.763 55 M HN 0.341 nan 8.290 nan 0.000 0.452 56 R N 2.398 122.809 120.500 -0.149 0.000 2.692 56 R HA 0.368 4.708 4.340 0.000 0.000 0.269 56 R C -1.615 174.682 176.300 -0.004 0.000 1.030 56 R CA -0.737 55.246 56.100 -0.195 0.000 0.882 56 R CB 1.061 31.192 30.300 -0.282 0.000 1.250 56 R HN 0.683 nan 8.270 nan 0.000 0.465 57 c N 1.274 120.028 118.600 0.256 0.000 2.629 57 c HA 0.711 5.281 4.570 0.000 0.000 0.410 57 c C 1.033 175.096 174.090 -0.045 0.000 1.339 57 c CA 0.429 56.808 56.329 0.084 0.000 1.810 57 c CB -0.148 42.409 42.510 0.078 0.000 2.549 57 c HN 0.758 nan 8.230 nan 0.000 0.589 58 G N 1.757 110.469 108.800 -0.147 0.000 2.684 58 G HA2 0.746 4.706 3.960 0.000 0.000 0.290 58 G HA3 0.746 4.706 3.960 0.000 0.000 0.290 58 G C -0.392 174.418 174.900 -0.149 0.000 1.425 58 G CA 0.449 45.457 45.100 -0.154 0.000 0.822 58 G HN 1.564 nan 8.290 nan 0.000 0.482 59 G N -1.734 107.005 108.800 -0.102 0.000 2.681 59 G HA2 0.287 4.247 3.960 0.000 0.000 0.220 59 G HA3 0.287 4.247 3.960 0.000 0.000 0.220 59 G C 0.395 175.219 174.900 -0.127 0.000 1.353 59 G CA 0.306 45.357 45.100 -0.082 0.000 0.872 59 G HN 2.375 nan 8.290 nan 0.000 0.557 60 C N -3.085 116.122 119.300 -0.155 0.000 2.871 60 C HA 0.809 5.269 4.460 0.000 0.000 0.351 60 C C 1.365 176.199 174.990 -0.259 0.000 1.338 60 C CA -0.108 58.811 59.018 -0.164 0.000 1.686 60 C CB 1.205 28.884 27.740 -0.103 0.000 2.135 60 C HN 1.351 nan 8.230 nan 0.000 0.476 61 c N 1.482 119.979 118.600 -0.171 0.000 3.000 61 c HA 0.335 4.905 4.570 0.000 0.000 0.286 61 c C 0.244 174.365 174.090 0.052 0.000 1.343 61 c CA -0.355 55.911 56.329 -0.104 0.000 1.742 61 c CB -2.440 40.026 42.510 -0.073 0.000 2.200 61 c HN 0.969 nan 8.230 nan 0.000 0.621 62 N N 2.638 121.341 118.700 0.004 0.000 2.641 62 N HA -0.188 4.552 4.740 0.000 0.000 0.267 62 N C -0.991 174.563 175.510 0.072 0.000 1.087 62 N CA 1.789 54.864 53.050 0.042 0.000 0.731 62 N CB -0.816 37.716 38.487 0.075 0.000 0.886 62 N HN 0.786 nan 8.380 nan 0.000 0.547 63 D N -1.654 118.770 120.400 0.041 0.000 2.954 63 D HA 0.107 4.747 4.640 0.000 0.000 0.260 63 D C 0.062 176.373 176.300 0.019 0.000 1.072 63 D CA -0.466 53.558 54.000 0.039 0.000 0.735 63 D CB 0.551 41.380 40.800 0.049 0.000 1.934 63 D HN -0.004 nan 8.370 nan 0.000 0.458 64 E N 0.989 121.200 120.200 0.018 0.000 2.340 64 E HA 0.144 4.495 4.350 0.000 0.000 0.194 64 E C 1.327 177.932 176.600 0.007 0.000 0.996 64 E CA 0.462 56.868 56.400 0.010 0.000 0.869 64 E CB 0.493 30.200 29.700 0.011 0.000 0.835 64 E HN 0.451 nan 8.360 nan 0.000 0.493 65 G N 1.041 109.848 108.800 0.013 0.000 3.440 65 G HA2 0.333 4.293 3.960 0.000 0.000 0.263 65 G HA3 0.333 4.293 3.960 0.000 0.000 0.263 65 G C 0.095 175.001 174.900 0.009 0.000 1.236 65 G CA -0.045 45.062 45.100 0.011 0.000 0.927 65 G HN -0.054 nan 8.290 nan 0.000 0.530 66 L N 0.326 121.551 121.223 0.004 0.000 2.493 66 L HA 0.432 4.773 4.340 0.000 0.000 0.265 66 L C -0.779 176.077 176.870 -0.023 0.000 0.954 66 L CA -0.895 53.944 54.840 -0.002 0.000 0.844 66 L CB 2.729 44.796 42.059 0.013 0.000 1.302 66 L HN 0.338 nan 8.230 nan 0.000 0.405 67 E N 1.742 121.923 120.200 -0.031 0.000 2.277 67 E HA 0.424 4.774 4.350 0.000 0.000 0.266 67 E C -1.357 175.202 176.600 -0.068 0.000 0.901 67 E CA -0.787 55.584 56.400 -0.047 0.000 0.782 67 E CB 2.378 32.057 29.700 -0.035 0.000 1.228 67 E HN 0.506 nan 8.360 nan 0.000 0.424 68 c N 3.312 121.858 118.600 -0.089 0.000 2.325 68 c HA 0.655 5.225 4.570 0.000 0.000 0.347 68 c C -0.226 173.810 174.090 -0.090 0.000 1.263 68 c CA 0.015 56.276 56.329 -0.113 0.000 1.806 68 c CB -0.999 41.421 42.510 -0.150 0.000 2.405 68 c HN 0.522 nan 8.230 nan 0.000 0.537 69 V N 4.580 124.435 119.914 -0.099 0.000 3.012 69 V HA 0.730 4.851 4.120 0.000 0.000 0.307 69 V C -2.741 173.247 176.094 -0.177 0.000 1.166 69 V CA -1.885 60.343 62.300 -0.120 0.000 0.974 69 V CB 1.849 33.619 31.823 -0.089 0.000 1.040 69 V HN 0.724 nan 8.190 nan 0.000 0.428 70 P HA 0.265 nan 4.420 nan 0.000 0.276 70 P C 0.352 177.526 177.300 -0.210 0.000 1.235 70 P CA 0.409 63.266 63.100 -0.405 0.000 0.772 70 P CB 1.482 32.650 31.700 -0.887 0.000 0.871 71 T N -0.707 113.764 114.554 -0.138 0.000 3.019 71 T HA 0.151 4.501 4.350 0.000 0.000 0.247 71 T C 0.413 175.082 174.700 -0.053 0.000 0.992 71 T CA 0.170 62.225 62.100 -0.075 0.000 1.036 71 T CB 0.153 68.995 68.868 -0.044 0.000 1.063 71 T HN 0.396 nan 8.240 nan 0.000 0.476 72 E N 0.451 120.623 120.200 -0.046 0.000 2.207 72 E HA 0.530 4.881 4.350 0.000 0.000 0.270 72 E C -1.163 175.434 176.600 -0.005 0.000 0.927 72 E CA -0.532 55.858 56.400 -0.017 0.000 0.799 72 E CB 1.839 31.540 29.700 0.001 0.000 1.172 72 E HN 0.434 nan 8.360 nan 0.000 0.404 73 E N 0.545 120.757 120.200 0.019 0.000 2.456 73 E HA 0.495 4.845 4.350 0.000 0.000 0.276 73 E C -1.625 175.004 176.600 0.047 0.000 0.981 73 E CA -0.942 55.494 56.400 0.060 0.000 0.814 73 E CB 2.211 31.953 29.700 0.071 0.000 1.382 73 E HN 0.282 nan 8.360 nan 0.000 0.459 74 S N 0.788 116.521 115.700 0.055 0.000 2.586 74 S HA 0.199 4.669 4.470 0.000 0.000 0.296 74 S C -1.791 172.832 174.600 0.038 0.000 1.120 74 S CA -0.820 57.403 58.200 0.037 0.000 0.927 74 S CB 0.715 63.934 63.200 0.033 0.000 1.114 74 S HN 0.476 nan 8.310 nan 0.000 0.453 75 N N 3.245 121.962 118.700 0.029 0.000 2.488 75 N HA 0.404 5.145 4.740 0.000 0.000 0.274 75 N C -0.690 174.842 175.510 0.037 0.000 1.111 75 N CA -0.022 53.047 53.050 0.031 0.000 0.974 75 N CB 1.233 39.727 38.487 0.012 0.000 1.089 75 N HN 0.726 nan 8.380 nan 0.000 0.465 76 I N 0.995 121.602 120.570 0.062 0.000 2.530 76 I HA 0.243 4.413 4.170 0.000 0.000 0.297 76 I C -0.117 176.057 176.117 0.095 0.000 1.011 76 I CA -0.314 61.026 61.300 0.067 0.000 1.107 76 I CB 1.738 39.776 38.000 0.063 0.000 1.285 76 I HN 0.238 nan 8.210 nan 0.000 0.436 77 T N 7.957 122.549 114.554 0.062 0.000 2.895 77 T HA 0.641 4.991 4.350 0.000 0.000 0.283 77 T C -0.584 174.157 174.700 0.068 0.000 1.014 77 T CA -0.522 61.606 62.100 0.045 0.000 1.037 77 T CB 0.973 69.843 68.868 0.004 0.000 1.006 77 T HN 0.448 nan 8.240 nan 0.000 0.468 78 M N 2.277 121.923 119.600 0.076 0.000 2.433 78 M HA 0.325 4.805 4.480 0.000 0.000 0.290 78 M C -0.814 175.502 176.300 0.027 0.000 1.173 78 M CA -0.766 54.584 55.300 0.082 0.000 0.905 78 M CB 2.766 35.474 32.600 0.181 0.000 1.692 78 M HN 0.450 nan 8.290 nan 0.000 0.462 79 Q N 2.727 122.530 119.800 0.004 0.000 2.324 79 Q HA 0.393 4.733 4.340 0.000 0.000 0.257 79 Q C -1.023 174.967 176.000 -0.016 0.000 1.080 79 Q CA 0.212 56.001 55.803 -0.024 0.000 0.907 79 Q CB 0.524 29.248 28.738 -0.024 0.000 1.274 79 Q HN 0.351 nan 8.270 nan 0.000 0.434 80 I N 2.921 123.471 120.570 -0.034 0.000 2.603 80 I HA 0.289 4.459 4.170 0.000 0.000 0.300 80 I C -0.153 175.960 176.117 -0.006 0.000 1.017 80 I CA -1.092 60.206 61.300 -0.003 0.000 1.098 80 I CB 1.684 39.683 38.000 -0.003 0.000 1.279 80 I HN 0.667 nan 8.210 nan 0.000 0.437 81 M N 6.118 125.747 119.600 0.048 0.000 2.077 81 M HA 0.310 4.791 4.480 0.000 0.000 0.348 81 M C -0.430 175.940 176.300 0.116 0.000 1.252 81 M CA 0.275 55.603 55.300 0.047 0.000 1.096 81 M CB 0.025 32.652 32.600 0.045 0.000 1.568 81 M HN 0.325 nan 8.290 nan 0.000 0.456 82 R N 6.250 126.814 120.500 0.107 0.000 2.565 82 R HA 0.393 4.733 4.340 0.000 0.000 0.286 82 R C -0.892 175.524 176.300 0.193 0.000 1.256 82 R CA -0.303 55.890 56.100 0.154 0.000 1.238 82 R CB -0.362 30.026 30.300 0.147 0.000 1.153 82 R HN 0.742 nan 8.270 nan 0.000 0.553 83 I N 2.065 122.666 120.570 0.052 0.000 2.575 83 I HA 0.043 4.213 4.170 0.000 0.000 0.285 83 I C 0.651 176.725 176.117 -0.070 0.000 1.085 83 I CA 0.244 61.542 61.300 -0.003 0.000 1.403 83 I CB 0.599 38.571 38.000 -0.048 0.000 1.409 83 I HN 0.232 nan 8.210 nan 0.000 0.557 84 K N 7.670 127.985 120.400 -0.142 0.000 2.592 84 K HA 0.390 4.710 4.320 0.000 0.000 0.212 84 K C -2.565 173.913 176.600 -0.203 0.000 1.013 84 K CA -1.684 54.428 56.287 -0.290 0.000 1.034 84 K CB 0.907 33.167 32.500 -0.400 0.000 1.292 84 K HN 0.146 nan 8.250 nan 0.000 0.521 85 P HA -0.083 nan 4.420 nan 0.000 0.260 85 P C -0.739 176.380 177.300 -0.301 0.000 1.172 85 P CA 0.735 63.633 63.100 -0.335 0.000 0.760 85 P CB 0.303 31.794 31.700 -0.348 0.000 0.773 86 H N 0.264 119.303 119.070 -0.051 0.000 3.628 86 H HA -0.152 4.405 4.556 0.000 0.000 0.173 86 H C 0.597 175.895 175.328 -0.050 0.000 0.941 86 H CA 1.298 57.320 56.048 -0.044 0.000 1.224 86 H CB -1.373 28.365 29.762 -0.041 0.000 0.992 86 H HN 0.523 nan 8.280 nan 0.000 0.383 87 Q N 0.309 120.110 119.800 0.002 0.000 2.596 87 Q HA 0.505 4.845 4.340 0.000 0.000 0.190 87 Q C 1.399 177.375 176.000 -0.040 0.000 0.905 87 Q CA 0.637 56.425 55.803 -0.025 0.000 0.846 87 Q CB 1.517 30.219 28.738 -0.060 0.000 1.117 87 Q HN 0.345 nan 8.270 nan 0.000 0.630 88 G N -0.196 108.567 108.800 -0.062 0.000 2.588 88 G HA2 0.419 4.379 3.960 0.000 0.000 0.281 88 G HA3 0.419 4.379 3.960 0.000 0.000 0.281 88 G C -1.980 172.904 174.900 -0.026 0.000 1.223 88 G CA -0.386 44.690 45.100 -0.040 0.000 0.871 88 G HN 0.198 nan 8.290 nan 0.000 0.492 89 Q N -0.978 118.834 119.800 0.020 0.000 2.438 89 Q HA 0.588 4.928 4.340 0.000 0.000 0.272 89 Q C -1.768 174.337 176.000 0.174 0.000 0.994 89 Q CA -0.873 54.980 55.803 0.082 0.000 0.887 89 Q CB 1.842 30.606 28.738 0.043 0.000 1.432 89 Q HN 1.225 nan 8.270 nan 0.000 0.392 90 H N 1.004 120.095 119.070 0.035 0.000 3.079 90 H HA 0.479 5.035 4.556 0.000 0.000 0.356 90 H C -1.197 174.150 175.328 0.032 0.000 1.221 90 H CA -1.109 54.957 56.048 0.030 0.000 1.185 90 H CB 1.226 31.005 29.762 0.029 0.000 1.882 90 H HN 0.583 nan 8.280 nan 0.000 0.543 91 I N 3.437 123.887 120.570 -0.200 0.000 2.505 91 I HA 0.234 4.404 4.170 0.000 0.000 0.287 91 I C 0.896 176.691 176.117 -0.536 0.000 1.104 91 I CA 1.028 62.168 61.300 -0.267 0.000 1.387 91 I CB 0.236 38.165 38.000 -0.118 0.000 1.404 91 I HN 0.842 nan 8.210 nan 0.000 0.528 92 G N 5.951 114.462 108.800 -0.482 0.000 2.630 92 G HA2 0.538 4.498 3.960 0.000 0.000 0.296 92 G HA3 0.538 4.498 3.960 0.000 0.000 0.296 92 G C -0.925 173.858 174.900 -0.195 0.000 1.285 92 G CA -0.534 44.347 45.100 -0.365 0.000 0.958 92 G HN 0.554 nan 8.290 nan 0.000 0.479 93 E N -0.249 119.865 120.200 -0.145 0.000 2.277 93 E HA 0.552 4.902 4.350 0.000 0.000 0.274 93 E C -0.525 175.969 176.600 -0.176 0.000 1.022 93 E CA -0.168 56.160 56.400 -0.120 0.000 0.853 93 E CB 1.687 31.340 29.700 -0.078 0.000 1.086 93 E HN 0.218 nan 8.360 nan 0.000 0.397 94 M N 2.233 121.710 119.600 -0.205 0.000 2.215 94 M HA 0.150 4.630 4.480 0.000 0.000 0.251 94 M C -1.003 175.025 176.300 -0.454 0.000 0.987 94 M CA -0.604 54.449 55.300 -0.412 0.000 1.025 94 M CB 1.897 34.144 32.600 -0.588 0.000 2.064 94 M HN 0.486 nan 8.290 nan 0.000 0.473 95 S N 2.109 117.612 115.700 -0.328 0.000 2.565 95 S HA 0.790 5.261 4.470 0.000 0.000 0.274 95 S C -0.776 173.584 174.600 -0.399 0.000 1.309 95 S CA -0.318 57.748 58.200 -0.222 0.000 1.043 95 S CB 0.758 63.905 63.200 -0.088 0.000 0.939 95 S HN 0.427 nan 8.310 nan 0.000 0.504 96 F N 0.477 120.440 119.950 0.023 0.000 2.577 96 F HA 0.522 5.050 4.527 0.000 0.000 0.318 96 F C -0.179 175.596 175.800 -0.041 0.000 1.065 96 F CA -1.290 56.706 58.000 -0.007 0.000 0.929 96 F CB 1.309 40.295 39.000 -0.023 0.000 1.237 96 F HN 0.425 nan 8.300 nan 0.000 0.468 97 L N 2.157 123.460 121.223 0.132 0.000 2.416 97 L HA 0.295 4.636 4.340 0.000 0.000 0.272 97 L C -0.503 176.373 176.870 0.011 0.000 1.161 97 L CA 0.455 55.329 54.840 0.057 0.000 0.845 97 L CB 0.575 42.657 42.059 0.038 0.000 1.119 97 L HN 0.572 nan 8.230 nan 0.000 0.464 98 Q N 2.772 122.586 119.800 0.024 0.000 2.304 98 Q HA 0.312 4.652 4.340 0.000 0.000 0.270 98 Q C -1.355 174.698 176.000 0.088 0.000 1.035 98 Q CA -0.638 55.153 55.803 -0.020 0.000 0.781 98 Q CB 1.399 30.140 28.738 0.005 0.000 1.261 98 Q HN 0.641 nan 8.270 nan 0.000 0.444 99 H N 2.312 121.372 119.070 -0.016 0.000 2.800 99 H HA 0.126 4.682 4.556 0.000 0.000 0.291 99 H C 0.089 175.409 175.328 -0.014 0.000 1.076 99 H CA -0.539 55.497 56.048 -0.019 0.000 1.452 99 H CB 0.934 30.675 29.762 -0.035 0.000 1.461 99 H HN 0.523 nan 8.280 nan 0.000 0.488 100 N N 2.044 120.810 118.700 0.109 0.000 2.388 100 N HA 0.047 4.787 4.740 0.000 0.000 0.176 100 N C -0.232 175.308 175.510 0.050 0.000 1.062 100 N CA 0.606 53.694 53.050 0.063 0.000 0.895 100 N CB 0.766 39.280 38.487 0.044 0.000 1.018 100 N HN 0.495 nan 8.380 nan 0.000 0.456 101 K N -0.365 120.056 120.400 0.035 0.000 2.542 101 K HA 0.459 4.779 4.320 0.000 0.000 0.259 101 K C -1.526 175.069 176.600 -0.008 0.000 0.932 101 K CA -0.509 55.792 56.287 0.024 0.000 0.820 101 K CB 2.256 34.769 32.500 0.020 0.000 1.345 101 K HN -0.082 nan 8.250 nan 0.000 0.432 102 c N 0.915 119.520 118.600 0.007 0.000 2.719 102 c HA 0.653 5.223 4.570 0.000 0.000 0.327 102 c C -0.709 173.379 174.090 -0.004 0.000 1.238 102 c CA -0.590 55.723 56.329 -0.026 0.000 1.727 102 c CB 1.659 44.153 42.510 -0.028 0.000 2.256 102 c HN 0.888 nan 8.230 nan 0.000 0.489 103 E N -0.386 119.795 120.200 -0.032 0.000 2.381 103 E HA 0.288 4.638 4.350 0.000 0.000 0.286 103 E C -1.773 174.808 176.600 -0.032 0.000 0.960 103 E CA -0.384 56.014 56.400 -0.004 0.000 0.793 103 E CB 1.415 31.116 29.700 0.002 0.000 1.225 103 E HN 0.747 nan 8.360 nan 0.000 0.420 104 c N 4.689 123.285 118.600 -0.006 0.000 2.218 104 c HA 0.406 4.976 4.570 0.000 0.000 0.353 104 c C 0.233 174.326 174.090 0.004 0.000 1.070 104 c CA -0.577 55.738 56.329 -0.024 0.000 1.497 104 c CB -1.593 40.918 42.510 0.001 0.000 1.951 104 c HN 0.370 nan 8.230 nan 0.000 0.493 105 R N 3.288 123.780 120.500 -0.015 0.000 2.553 105 R HA 0.501 4.842 4.340 0.000 0.000 0.263 105 R C -2.562 173.734 176.300 -0.006 0.000 1.066 105 R CA -2.846 53.250 56.100 -0.007 0.000 1.135 105 R CB -0.191 30.099 30.300 -0.017 0.000 1.148 105 R HN 0.264 nan 8.270 nan 0.000 0.558 106 P HA 0.151 nan 4.420 nan 0.000 0.280 106 P C -0.575 176.722 177.300 -0.005 0.000 1.244 106 P CA -0.250 62.850 63.100 0.000 0.000 0.784 106 P CB 0.454 32.157 31.700 0.004 0.000 0.913 107 K N 2.466 122.863 120.400 -0.005 0.000 2.550 107 K HA -0.043 4.278 4.320 0.000 0.000 0.280 107 K C 0.541 177.137 176.600 -0.006 0.000 0.987 107 K CA 0.280 56.562 56.287 -0.007 0.000 1.048 107 K CB 0.215 32.712 32.500 -0.005 0.000 0.879 107 K HN 0.316 nan 8.250 nan 0.000 0.491 108 K N 4.507 124.902 120.400 -0.008 0.000 2.319 108 K HA -0.081 4.240 4.320 0.000 0.000 0.277 108 K C -0.460 176.138 176.600 -0.004 0.000 1.111 108 K CA 0.935 57.218 56.287 -0.007 0.000 1.093 108 K CB -0.731 31.765 32.500 -0.008 0.000 0.910 108 K HN 0.697 nan 8.250 nan 0.000 0.452 109 D N 0.000 120.398 120.400 -0.003 0.000 6.856 109 D HA 0.000 4.640 4.640 0.000 0.000 0.175 109 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 109 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 109 D HN 0.000 nan 8.370 nan 0.000 0.683