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 1cz8_1_W DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRcGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKcE cRPK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.114 176.094 0.033 0.000 1.182 14 V CA 0.000 62.317 62.300 0.028 0.000 1.235 14 V CB 0.000 31.842 31.823 0.032 0.000 1.184 15 V N 3.877 123.812 119.914 0.036 0.000 2.470 15 V HA 0.289 4.405 4.120 -0.008 0.000 0.276 15 V C 0.557 176.687 176.094 0.059 0.000 1.040 15 V CA -0.720 61.602 62.300 0.037 0.000 1.008 15 V CB 0.674 32.513 31.823 0.028 0.000 0.990 15 V HN 0.712 nan 8.190 nan 0.000 0.477 16 K N 3.365 123.801 120.400 0.059 0.000 2.448 16 K HA 0.053 4.368 4.320 -0.008 0.000 0.278 16 K C 0.782 177.455 176.600 0.122 0.000 1.009 16 K CA -0.089 56.254 56.287 0.093 0.000 0.995 16 K CB 0.161 32.706 32.500 0.073 0.000 0.917 16 K HN 0.639 nan 8.250 nan 0.000 0.481 17 F N 3.300 123.269 119.950 0.032 0.000 2.085 17 F HA -0.348 4.175 4.527 -0.007 0.000 0.299 17 F C 2.214 178.064 175.800 0.083 0.000 1.096 17 F CA 2.267 60.298 58.000 0.051 0.000 1.227 17 F CB -0.168 38.844 39.000 0.020 0.000 0.983 17 F HN 0.675 nan 8.300 nan 0.000 0.482 18 M N 0.240 119.879 119.600 0.064 0.000 2.108 18 M HA -0.245 4.230 4.480 -0.008 0.000 0.261 18 M C 1.663 177.933 176.300 -0.049 0.000 1.066 18 M CA 2.407 57.699 55.300 -0.013 0.000 1.107 18 M CB -0.456 32.181 32.600 0.061 0.000 1.356 18 M HN 0.100 nan 8.290 nan 0.000 0.406 19 D N -0.069 120.314 120.400 -0.030 0.000 2.075 19 D HA -0.138 4.498 4.640 -0.008 0.000 0.196 19 D C 2.142 178.395 176.300 -0.078 0.000 0.985 19 D CA 1.908 55.886 54.000 -0.038 0.000 0.834 19 D CB -0.905 39.888 40.800 -0.013 0.000 0.987 19 D HN 0.329 nan 8.370 nan 0.000 0.452 20 V N 0.851 120.717 119.914 -0.080 0.000 2.277 20 V HA -0.327 3.788 4.120 -0.008 0.000 0.253 20 V C 2.300 178.291 176.094 -0.172 0.000 1.067 20 V CA 1.766 64.007 62.300 -0.098 0.000 1.047 20 V CB -0.854 30.928 31.823 -0.068 0.000 0.649 20 V HN 0.150 nan 8.190 nan 0.000 0.447 21 Y N 0.548 120.614 120.300 -0.389 0.000 2.114 21 Y HA -0.270 4.275 4.550 -0.007 0.000 0.284 21 Y C 2.783 178.565 175.900 -0.197 0.000 1.143 21 Y CA 2.293 60.157 58.100 -0.393 0.000 1.135 21 Y CB -0.387 37.672 38.460 -0.667 0.000 0.980 21 Y HN 0.218 nan 8.280 nan 0.000 0.499 22 Q N -0.178 119.521 119.800 -0.168 0.000 2.020 22 Q HA -0.196 4.139 4.340 -0.008 0.000 0.202 22 Q C 2.354 178.219 176.000 -0.225 0.000 0.982 22 Q CA 2.113 57.820 55.803 -0.160 0.000 0.838 22 Q CB -0.157 28.535 28.738 -0.077 0.000 0.899 22 Q HN 0.349 nan 8.270 nan 0.000 0.423 23 R N -0.314 120.074 120.500 -0.186 0.000 2.127 23 R HA -0.101 4.235 4.340 -0.008 0.000 0.238 23 R C 2.082 178.251 176.300 -0.220 0.000 1.134 23 R CA 1.581 57.572 56.100 -0.183 0.000 0.975 23 R CB -0.257 29.990 30.300 -0.089 0.000 0.865 23 R HN 0.318 nan 8.270 nan 0.000 0.447 24 S N -1.345 114.230 115.700 -0.207 0.000 2.556 24 S HA 0.012 4.478 4.470 -0.008 0.000 0.216 24 S C 0.282 174.768 174.600 -0.190 0.000 0.970 24 S CA -0.596 57.517 58.200 -0.146 0.000 0.912 24 S CB -0.144 62.989 63.200 -0.113 0.000 0.790 24 S HN 0.270 nan 8.310 nan 0.000 0.504 25 Y N 2.490 122.541 120.300 -0.415 0.000 2.402 25 Y HA 0.288 4.833 4.550 -0.007 0.000 0.333 25 Y C 0.871 176.665 175.900 -0.175 0.000 1.076 25 Y CA -1.120 56.766 58.100 -0.357 0.000 1.299 25 Y CB 0.234 38.420 38.460 -0.457 0.000 1.197 25 Y HN 0.362 nan 8.280 nan 0.000 0.517 26 c N 9.818 127.943 118.600 -0.792 0.000 1.028 26 c HA -0.101 4.464 4.570 -0.008 0.000 0.505 26 c C -0.320 173.722 174.090 -0.081 0.000 1.348 26 c CA 1.193 57.256 56.329 -0.443 0.000 1.848 26 c CB -2.473 39.643 42.510 -0.657 0.000 3.319 26 c HN 1.024 nan 8.230 nan 0.000 0.566 27 H N 2.966 121.931 119.070 -0.175 0.000 2.935 27 H HA 0.504 5.056 4.556 -0.007 0.000 0.297 27 H C -3.512 171.791 175.328 -0.042 0.000 1.423 27 H CA -2.039 53.960 56.048 -0.081 0.000 1.161 27 H CB 0.371 30.105 29.762 -0.047 0.000 1.841 27 H HN 0.259 nan 8.280 nan 0.000 0.506 28 P HA 0.341 nan 4.420 nan 0.000 0.276 28 P C -0.479 176.608 177.300 -0.354 0.000 1.253 28 P CA -0.049 62.944 63.100 -0.180 0.000 0.766 28 P CB 0.423 32.101 31.700 -0.037 0.000 0.845 29 I N 1.448 121.809 120.570 -0.348 0.000 2.545 29 I HA 0.294 4.459 4.170 -0.008 0.000 0.292 29 I C -0.014 176.006 176.117 -0.161 0.000 1.040 29 I CA -1.272 59.848 61.300 -0.300 0.000 1.068 29 I CB 1.893 39.672 38.000 -0.367 0.000 1.251 29 I HN 0.186 nan 8.210 nan 0.000 0.424 30 E N 4.221 124.354 120.200 -0.113 0.000 2.585 30 E HA 0.082 4.427 4.350 -0.008 0.000 0.252 30 E C -1.130 175.414 176.600 -0.094 0.000 0.981 30 E CA 0.623 56.969 56.400 -0.091 0.000 0.943 30 E CB 0.374 30.034 29.700 -0.066 0.000 0.923 30 E HN 0.620 nan 8.360 nan 0.000 0.486 31 T N 5.379 119.871 114.554 -0.104 0.000 2.841 31 T HA 0.335 4.680 4.350 -0.008 0.000 0.283 31 T C -0.299 174.336 174.700 -0.108 0.000 1.000 31 T CA -0.722 61.318 62.100 -0.100 0.000 0.977 31 T CB 0.705 69.507 68.868 -0.110 0.000 0.979 31 T HN 0.385 nan 8.240 nan 0.000 0.446 32 L N 3.347 124.515 121.223 -0.093 0.000 2.282 32 L HA 0.422 4.757 4.340 -0.008 0.000 0.287 32 L C -0.290 176.516 176.870 -0.108 0.000 1.075 32 L CA -0.754 54.025 54.840 -0.101 0.000 0.839 32 L CB 0.247 42.261 42.059 -0.075 0.000 1.219 32 L HN 0.341 nan 8.230 nan 0.000 0.434 33 V N 1.768 121.592 119.914 -0.150 0.000 2.481 33 V HA 0.171 4.287 4.120 -0.008 0.000 0.286 33 V C 0.257 176.256 176.094 -0.158 0.000 1.042 33 V CA -0.709 61.502 62.300 -0.149 0.000 0.928 33 V CB 2.010 33.724 31.823 -0.180 0.000 0.986 33 V HN 0.624 nan 8.190 nan 0.000 0.462 34 D N 3.226 123.570 120.400 -0.094 0.000 2.295 34 D HA 0.227 4.862 4.640 -0.008 0.000 0.248 34 D C 1.039 177.311 176.300 -0.047 0.000 1.154 34 D CA -0.216 53.751 54.000 -0.055 0.000 0.857 34 D CB 1.391 42.194 40.800 0.005 0.000 1.117 34 D HN 0.455 nan 8.370 nan 0.000 0.468 35 I N 3.388 123.897 120.570 -0.101 0.000 2.179 35 I HA -0.254 3.911 4.170 -0.008 0.000 0.242 35 I C 2.057 178.218 176.117 0.072 0.000 1.088 35 I CA 0.664 61.877 61.300 -0.145 0.000 1.357 35 I CB -0.310 37.356 38.000 -0.556 0.000 1.051 35 I HN 0.442 nan 8.210 nan 0.000 0.409 36 F N 1.926 121.868 119.950 -0.014 0.000 2.333 36 F HA -0.223 4.298 4.527 -0.010 0.000 0.300 36 F C 2.477 178.345 175.800 0.114 0.000 1.083 36 F CA 1.544 59.624 58.000 0.134 0.000 1.395 36 F CB -0.747 38.364 39.000 0.186 0.000 1.056 36 F HN 0.178 nan 8.300 nan 0.000 0.529 37 Q N 0.235 120.103 119.800 0.113 0.000 1.990 37 Q HA -0.178 4.158 4.340 -0.008 0.000 0.200 37 Q C 1.989 178.005 176.000 0.028 0.000 0.980 37 Q CA 2.018 57.814 55.803 -0.011 0.000 0.832 37 Q CB -0.259 28.476 28.738 -0.006 0.000 0.897 37 Q HN 0.298 nan 8.270 nan 0.000 0.427 38 E N -0.230 120.041 120.200 0.120 0.000 2.106 38 E HA -0.143 4.202 4.350 -0.008 0.000 0.192 38 E C 0.082 176.759 176.600 0.129 0.000 0.984 38 E CA 0.949 57.431 56.400 0.137 0.000 0.806 38 E CB 0.036 29.907 29.700 0.286 0.000 0.750 38 E HN 0.445 nan 8.360 nan 0.000 0.458 39 Y N 1.128 121.479 120.300 0.084 0.000 2.960 39 Y HA 0.195 4.744 4.550 -0.002 0.000 0.343 39 Y C -1.581 174.452 175.900 0.222 0.000 1.106 39 Y CA -2.592 55.583 58.100 0.125 0.000 1.221 39 Y CB 0.971 39.509 38.460 0.131 0.000 1.232 39 Y HN -0.017 nan 8.280 nan 0.000 0.577 40 P HA -0.126 nan 4.420 nan 0.000 0.231 40 P C 0.384 177.833 177.300 0.250 0.000 1.158 40 P CA 1.303 64.374 63.100 -0.047 0.000 0.763 40 P CB 0.590 32.212 31.700 -0.130 0.000 0.805 41 D N 0.085 120.689 120.400 0.340 0.000 2.333 41 D HA -0.037 4.598 4.640 -0.008 0.000 0.208 41 D C 0.963 177.508 176.300 0.408 0.000 0.984 41 D CA 0.591 54.785 54.000 0.324 0.000 0.873 41 D CB -0.045 40.880 40.800 0.207 0.000 0.935 41 D HN 0.265 nan 8.370 nan 0.000 0.521 42 E N 1.599 122.114 120.200 0.526 0.000 2.528 42 E HA 0.002 4.348 4.350 -0.008 0.000 0.237 42 E C 1.876 178.521 176.600 0.074 0.000 1.408 42 E CA -0.137 56.475 56.400 0.353 0.000 1.571 42 E CB -0.458 29.519 29.700 0.463 0.000 1.395 42 E HN 0.527 nan 8.360 nan 0.000 0.438 43 I N -0.879 119.803 120.570 0.187 0.000 2.091 43 I HA -0.365 3.800 4.170 -0.008 0.000 0.240 43 I C 1.358 177.360 176.117 -0.191 0.000 1.046 43 I CA 1.676 62.959 61.300 -0.027 0.000 1.306 43 I CB -0.656 37.474 38.000 0.216 0.000 1.018 43 I HN -0.018 nan 8.210 nan 0.000 0.404 44 E N -0.378 119.800 120.200 -0.037 0.000 2.485 44 E HA 0.076 4.422 4.350 -0.008 0.000 0.194 44 E C -0.618 175.780 176.600 -0.337 0.000 1.098 44 E CA 0.207 56.520 56.400 -0.145 0.000 0.878 44 E CB -0.336 29.292 29.700 -0.120 0.000 0.939 44 E HN 0.540 nan 8.360 nan 0.000 0.503 45 Y N 0.024 120.103 120.300 -0.367 0.000 2.457 45 Y HA 0.493 5.040 4.550 -0.004 0.000 0.333 45 Y C 0.142 175.637 175.900 -0.676 0.000 1.119 45 Y CA -1.178 56.592 58.100 -0.550 0.000 1.143 45 Y CB 1.215 39.217 38.460 -0.762 0.000 1.230 45 Y HN -0.138 nan 8.280 nan 0.000 0.469 46 I N 2.576 122.820 120.570 -0.543 0.000 2.509 46 I HA 0.391 4.557 4.170 -0.008 0.000 0.293 46 I C -1.308 174.534 176.117 -0.459 0.000 1.020 46 I CA -0.636 60.437 61.300 -0.378 0.000 1.088 46 I CB 1.523 39.393 38.000 -0.216 0.000 1.267 46 I HN 0.356 nan 8.210 nan 0.000 0.430 47 F N 4.369 124.321 119.950 0.004 0.000 2.538 47 F HA 0.583 5.104 4.527 -0.010 0.000 0.325 47 F C -0.111 175.690 175.800 0.003 0.000 1.066 47 F CA -0.878 57.130 58.000 0.014 0.000 0.946 47 F CB 1.618 40.623 39.000 0.008 0.000 1.199 47 F HN 0.106 nan 8.300 nan 0.000 0.473 48 K N 2.635 123.157 120.400 0.202 0.000 2.613 48 K HA 0.403 4.719 4.320 -0.008 0.000 0.248 48 K C -2.972 173.684 176.600 0.093 0.000 0.959 48 K CA -1.778 54.574 56.287 0.108 0.000 0.855 48 K CB 2.055 34.592 32.500 0.062 0.000 1.143 48 K HN 0.213 nan 8.250 nan 0.000 0.437 49 P HA 0.079 nan 4.420 nan 0.000 0.274 49 P C 0.738 178.079 177.300 0.068 0.000 1.256 49 P CA -0.308 62.816 63.100 0.039 0.000 0.795 49 P CB 0.576 32.272 31.700 -0.008 0.000 1.038 50 S N -1.713 114.022 115.700 0.057 0.000 2.528 50 S HA 0.088 4.553 4.470 -0.008 0.000 0.219 50 S C 0.757 175.347 174.600 -0.016 0.000 0.985 50 S CA -0.055 58.197 58.200 0.087 0.000 0.914 50 S CB -1.112 62.148 63.200 0.099 0.000 0.776 50 S HN 0.689 nan 8.310 nan 0.000 0.526 51 C N 0.581 119.841 119.300 -0.067 0.000 2.898 51 C HA 0.940 5.395 4.460 -0.008 0.000 0.304 51 C C -0.491 174.382 174.990 -0.196 0.000 1.237 51 C CA -0.819 58.116 59.018 -0.138 0.000 1.529 51 C CB 1.164 28.852 27.740 -0.088 0.000 2.021 51 C HN 0.462 nan 8.230 nan 0.000 0.474 52 V N -1.375 118.354 119.914 -0.308 0.000 2.960 52 V HA 0.882 4.998 4.120 -0.008 0.000 0.315 52 V C -2.768 173.173 176.094 -0.254 0.000 1.087 52 V CA -2.103 59.997 62.300 -0.334 0.000 0.982 52 V CB 1.790 33.233 31.823 -0.634 0.000 1.039 52 V HN 0.852 nan 8.190 nan 0.000 0.437 53 P HA 0.489 nan 4.420 nan 0.000 0.274 53 P C -0.958 176.263 177.300 -0.131 0.000 1.504 53 P CA -0.037 62.983 63.100 -0.132 0.000 1.011 53 P CB 0.480 32.126 31.700 -0.089 0.000 1.366 54 L N 3.366 124.500 121.223 -0.148 0.000 2.334 54 L HA 0.519 4.854 4.340 -0.008 0.000 0.273 54 L C 0.565 177.360 176.870 -0.126 0.000 1.013 54 L CA -1.362 53.398 54.840 -0.134 0.000 0.816 54 L CB 1.572 43.531 42.059 -0.168 0.000 1.278 54 L HN 0.137 nan 8.230 nan 0.000 0.431 55 M N 2.825 122.362 119.600 -0.105 0.000 2.227 55 M HA 0.271 4.746 4.480 -0.008 0.000 0.349 55 M C -0.408 175.801 176.300 -0.151 0.000 1.443 55 M CA 0.284 55.526 55.300 -0.097 0.000 1.110 55 M CB -0.003 32.569 32.600 -0.048 0.000 1.773 55 M HN 0.296 nan 8.290 nan 0.000 0.463 56 R N 1.699 122.119 120.500 -0.133 0.000 2.698 56 R HA 0.457 4.792 4.340 -0.008 0.000 0.275 56 R C -1.514 174.795 176.300 0.016 0.000 1.001 56 R CA -0.648 55.377 56.100 -0.126 0.000 0.896 56 R CB 1.429 31.619 30.300 -0.183 0.000 1.218 56 R HN 0.731 nan 8.270 nan 0.000 0.462 57 c N 2.199 120.946 118.600 0.245 0.000 2.648 57 c HA 0.601 5.167 4.570 -0.008 0.000 0.406 57 c C 0.945 175.018 174.090 -0.028 0.000 1.406 57 c CA 0.393 56.758 56.329 0.060 0.000 1.610 57 c CB -1.018 41.510 42.510 0.030 0.000 2.451 57 c HN 0.681 nan 8.230 nan 0.000 0.608 58 G N 2.055 110.789 108.800 -0.110 0.000 2.659 58 G HA2 0.812 4.767 3.960 -0.008 0.000 0.296 58 G HA3 0.812 4.767 3.960 -0.008 0.000 0.296 58 G C -0.486 174.382 174.900 -0.053 0.000 1.369 58 G CA 0.323 45.365 45.100 -0.096 0.000 0.937 58 G HN 1.411 nan 8.290 nan 0.000 0.485 59 G N -1.501 107.278 108.800 -0.036 0.000 2.331 59 G HA2 0.460 4.415 3.960 -0.008 0.000 0.402 59 G HA3 0.460 4.415 3.960 -0.008 0.000 0.402 59 G C -0.183 174.656 174.900 -0.103 0.000 1.275 59 G CA 0.044 45.126 45.100 -0.030 0.000 1.003 59 G HN 2.018 nan 8.290 nan 0.000 0.500 60 C N -2.040 117.167 119.300 -0.155 0.000 2.719 60 C HA 0.803 5.258 4.460 -0.008 0.000 0.327 60 C C 1.399 176.261 174.990 -0.212 0.000 1.238 60 C CA -0.119 58.820 59.018 -0.131 0.000 1.727 60 C CB 0.978 28.688 27.740 -0.050 0.000 2.256 60 C HN 1.115 nan 8.230 nan 0.000 0.489 61 c N 0.658 119.211 118.600 -0.078 0.000 3.019 61 c HA 0.241 4.806 4.570 -0.008 0.000 0.295 61 c C 0.773 174.977 174.090 0.190 0.000 1.256 61 c CA -0.008 56.338 56.329 0.029 0.000 1.706 61 c CB -1.632 40.883 42.510 0.009 0.000 2.153 61 c HN 1.007 nan 8.230 nan 0.000 0.618 62 N N 1.926 120.708 118.700 0.137 0.000 2.735 62 N HA -0.156 4.579 4.740 -0.008 0.000 0.248 62 N C -0.889 174.702 175.510 0.136 0.000 1.083 62 N CA 1.607 54.757 53.050 0.166 0.000 0.703 62 N CB -1.068 37.584 38.487 0.276 0.000 1.005 62 N HN 0.652 nan 8.380 nan 0.000 0.550 63 D N -0.431 120.027 120.400 0.095 0.000 2.591 63 D HA 0.148 4.783 4.640 -0.008 0.000 0.222 63 D C 0.746 177.075 176.300 0.049 0.000 1.360 63 D CA -0.364 53.680 54.000 0.074 0.000 0.967 63 D CB 1.109 41.957 40.800 0.081 0.000 1.456 63 D HN -0.208 nan 8.370 nan 0.000 0.588 64 E N 2.091 122.316 120.200 0.041 0.000 2.171 64 E HA -0.089 4.257 4.350 -0.008 0.000 0.197 64 E C 1.814 178.428 176.600 0.022 0.000 0.997 64 E CA 1.400 57.816 56.400 0.028 0.000 0.810 64 E CB -0.121 29.594 29.700 0.025 0.000 0.738 64 E HN 0.660 nan 8.360 nan 0.000 0.467 65 G N -0.736 108.079 108.800 0.025 0.000 2.712 65 G HA2 0.075 4.030 3.960 -0.008 0.000 0.212 65 G HA3 0.075 4.030 3.960 -0.008 0.000 0.212 65 G C 0.755 175.665 174.900 0.017 0.000 1.142 65 G CA -0.068 45.044 45.100 0.019 0.000 0.789 65 G HN 0.106 nan 8.290 nan 0.000 0.535 66 L N -0.509 120.728 121.223 0.022 0.000 2.440 66 L HA 0.670 5.005 4.340 -0.008 0.000 0.262 66 L C 0.044 176.914 176.870 0.001 0.000 1.072 66 L CA -0.921 53.929 54.840 0.017 0.000 0.798 66 L CB 1.521 43.601 42.059 0.034 0.000 1.307 66 L HN 0.296 nan 8.230 nan 0.000 0.475 67 E N -0.496 119.696 120.200 -0.013 0.000 2.400 67 E HA 0.140 4.486 4.350 -0.008 0.000 0.285 67 E C -1.887 174.682 176.600 -0.053 0.000 1.005 67 E CA -0.815 55.566 56.400 -0.031 0.000 0.816 67 E CB 1.621 31.305 29.700 -0.025 0.000 1.220 67 E HN 0.539 nan 8.360 nan 0.000 0.426 68 c N 3.843 122.398 118.600 -0.076 0.000 2.566 68 c HA 0.607 5.172 4.570 -0.008 0.000 0.393 68 c C 0.138 174.177 174.090 -0.084 0.000 1.309 68 c CA 0.185 56.454 56.329 -0.100 0.000 1.801 68 c CB -1.127 41.308 42.510 -0.124 0.000 2.493 68 c HN 0.470 nan 8.230 nan 0.000 0.575 69 V N 4.789 124.645 119.914 -0.095 0.000 3.078 69 V HA 0.798 4.913 4.120 -0.008 0.000 0.311 69 V C -2.756 173.234 176.094 -0.174 0.000 1.138 69 V CA -2.116 60.110 62.300 -0.123 0.000 1.007 69 V CB 1.982 33.748 31.823 -0.096 0.000 1.045 69 V HN 0.698 nan 8.190 nan 0.000 0.432 70 P HA 0.304 nan 4.420 nan 0.000 0.280 70 P C 0.260 177.437 177.300 -0.204 0.000 1.244 70 P CA 0.199 63.074 63.100 -0.374 0.000 0.784 70 P CB 1.533 32.689 31.700 -0.908 0.000 0.913 71 T N -1.454 113.023 114.554 -0.128 0.000 3.003 71 T HA 0.216 4.561 4.350 -0.008 0.000 0.261 71 T C 0.206 174.875 174.700 -0.051 0.000 1.003 71 T CA -0.015 62.041 62.100 -0.073 0.000 0.917 71 T CB 0.183 69.026 68.868 -0.042 0.000 1.084 71 T HN 0.488 nan 8.240 nan 0.000 0.522 72 E N 0.582 120.752 120.200 -0.051 0.000 2.334 72 E HA 0.318 4.663 4.350 -0.008 0.000 0.280 72 E C -1.265 175.338 176.600 0.006 0.000 0.899 72 E CA -0.397 55.993 56.400 -0.017 0.000 0.813 72 E CB 1.640 31.339 29.700 -0.003 0.000 1.318 72 E HN 0.405 nan 8.360 nan 0.000 0.399 73 E N 1.278 121.493 120.200 0.024 0.000 2.285 73 E HA 0.658 5.003 4.350 -0.008 0.000 0.254 73 E C -0.592 176.043 176.600 0.058 0.000 1.011 73 E CA -0.787 55.661 56.400 0.081 0.000 0.873 73 E CB 1.880 31.636 29.700 0.093 0.000 1.229 73 E HN 0.439 nan 8.360 nan 0.000 0.422 74 S N -0.099 115.640 115.700 0.064 0.000 2.656 74 S HA 0.321 4.787 4.470 -0.008 0.000 0.265 74 S C -1.769 172.851 174.600 0.034 0.000 1.132 74 S CA -0.923 57.300 58.200 0.038 0.000 0.819 74 S CB 0.912 64.131 63.200 0.032 0.000 1.119 74 S HN 0.526 nan 8.310 nan 0.000 0.476 75 N N -0.292 118.421 118.700 0.023 0.000 2.269 75 N HA 0.738 5.473 4.740 -0.008 0.000 0.304 75 N C -1.734 173.794 175.510 0.029 0.000 1.072 75 N CA -0.583 52.480 53.050 0.022 0.000 0.802 75 N CB 1.831 40.317 38.487 -0.001 0.000 1.348 75 N HN 0.615 nan 8.380 nan 0.000 0.484 76 I N 0.880 121.484 120.570 0.056 0.000 2.509 76 I HA 0.389 4.554 4.170 -0.008 0.000 0.293 76 I C -0.903 175.261 176.117 0.078 0.000 1.020 76 I CA -0.094 61.248 61.300 0.070 0.000 1.088 76 I CB 2.140 40.196 38.000 0.094 0.000 1.267 76 I HN 0.375 nan 8.210 nan 0.000 0.430 77 T N 8.367 122.951 114.554 0.050 0.000 2.770 77 T HA 0.666 5.011 4.350 -0.008 0.000 0.283 77 T C -0.464 174.273 174.700 0.061 0.000 0.988 77 T CA -0.420 61.694 62.100 0.024 0.000 0.957 77 T CB 0.696 69.556 68.868 -0.014 0.000 0.930 77 T HN 0.471 nan 8.240 nan 0.000 0.443 78 M N 2.181 121.841 119.600 0.100 0.000 2.644 78 M HA 0.439 4.915 4.480 -0.008 0.000 0.304 78 M C -0.337 176.007 176.300 0.073 0.000 1.215 78 M CA -0.955 54.411 55.300 0.110 0.000 0.871 78 M CB 2.319 35.027 32.600 0.179 0.000 1.740 78 M HN 0.301 nan 8.290 nan 0.000 0.464 79 Q N 2.140 121.970 119.800 0.049 0.000 2.344 79 Q HA 0.388 4.723 4.340 -0.008 0.000 0.253 79 Q C -1.168 174.860 176.000 0.047 0.000 1.050 79 Q CA -0.074 55.746 55.803 0.028 0.000 0.912 79 Q CB 0.571 29.318 28.738 0.016 0.000 1.258 79 Q HN 0.347 nan 8.270 nan 0.000 0.443 80 I N 3.119 123.722 120.570 0.055 0.000 2.378 80 I HA 0.269 4.435 4.170 -0.008 0.000 0.291 80 I C 0.049 176.224 176.117 0.096 0.000 0.992 80 I CA -0.832 60.526 61.300 0.097 0.000 1.154 80 I CB 1.402 39.490 38.000 0.146 0.000 1.315 80 I HN 0.661 nan 8.210 nan 0.000 0.448 81 M N 6.771 126.436 119.600 0.108 0.000 2.188 81 M HA 0.296 4.771 4.480 -0.008 0.000 0.354 81 M C -0.267 176.117 176.300 0.140 0.000 1.342 81 M CA 0.084 55.443 55.300 0.098 0.000 1.117 81 M CB 0.402 33.048 32.600 0.076 0.000 1.670 81 M HN 0.505 nan 8.290 nan 0.000 0.466 82 R N 5.053 125.637 120.500 0.140 0.000 2.598 82 R HA 0.766 5.102 4.340 -0.008 0.000 0.279 82 R C -1.108 175.253 176.300 0.100 0.000 0.984 82 R CA -0.627 55.543 56.100 0.117 0.000 0.999 82 R CB 1.600 32.042 30.300 0.238 0.000 1.114 82 R HN 0.742 nan 8.270 nan 0.000 0.493 83 I N 1.543 122.077 120.570 -0.061 0.000 2.586 83 I HA 0.219 4.384 4.170 -0.008 0.000 0.288 83 I C -0.774 175.118 176.117 -0.375 0.000 1.147 83 I CA -0.486 60.718 61.300 -0.161 0.000 1.047 83 I CB 2.161 40.068 38.000 -0.156 0.000 1.244 83 I HN 0.348 nan 8.210 nan 0.000 0.429 84 K N 7.933 128.073 120.400 -0.434 0.000 2.464 84 K HA 0.470 4.785 4.320 -0.008 0.000 0.252 84 K C -2.584 173.791 176.600 -0.375 0.000 1.000 84 K CA -1.756 54.175 56.287 -0.593 0.000 0.951 84 K CB 1.462 33.519 32.500 -0.739 0.000 1.183 84 K HN 0.118 nan 8.250 nan 0.000 0.445 85 P HA -0.089 nan 4.420 nan 0.000 0.261 85 P C -0.824 176.204 177.300 -0.453 0.000 1.165 85 P CA 0.903 63.710 63.100 -0.489 0.000 0.759 85 P CB 0.172 31.533 31.700 -0.566 0.000 0.772 86 H N -0.413 118.588 119.070 -0.116 0.000 4.123 86 H HA -0.227 4.324 4.556 -0.008 0.000 0.146 86 H C 1.083 176.350 175.328 -0.102 0.000 0.800 86 H CA 1.582 57.572 56.048 -0.096 0.000 1.256 86 H CB -1.264 28.447 29.762 -0.085 0.000 0.848 86 H HN 0.533 nan 8.280 nan 0.000 0.462 87 Q N -0.160 119.603 119.800 -0.061 0.000 2.622 87 Q HA 0.413 4.749 4.340 -0.008 0.000 0.208 87 Q C 1.204 177.134 176.000 -0.117 0.000 0.911 87 Q CA 0.733 56.486 55.803 -0.083 0.000 0.893 87 Q CB 1.625 30.297 28.738 -0.111 0.000 1.124 87 Q HN 0.350 nan 8.270 nan 0.000 0.634 88 G N -0.012 108.688 108.800 -0.168 0.000 2.559 88 G HA2 0.393 4.349 3.960 -0.008 0.000 0.291 88 G HA3 0.393 4.349 3.960 -0.008 0.000 0.291 88 G C -2.128 172.653 174.900 -0.199 0.000 1.424 88 G CA -0.403 44.580 45.100 -0.196 0.000 0.786 88 G HN -0.026 nan 8.290 nan 0.000 0.485 89 Q N -0.187 119.491 119.800 -0.202 0.000 2.295 89 Q HA 0.524 4.859 4.340 -0.008 0.000 0.268 89 Q C -1.641 174.369 176.000 0.015 0.000 1.010 89 Q CA -0.696 55.063 55.803 -0.073 0.000 0.856 89 Q CB 1.811 30.518 28.738 -0.052 0.000 1.349 89 Q HN 1.108 nan 8.270 nan 0.000 0.412 90 H N 2.248 121.320 119.070 0.004 0.000 3.005 90 H HA 0.545 5.096 4.556 -0.008 0.000 0.311 90 H C -0.655 174.689 175.328 0.026 0.000 1.366 90 H CA -1.028 55.028 56.048 0.013 0.000 1.210 90 H CB 0.952 30.723 29.762 0.016 0.000 1.894 90 H HN 0.624 nan 8.280 nan 0.000 0.520 91 I N -0.094 120.513 120.570 0.062 0.000 3.078 91 I HA 0.921 5.086 4.170 -0.008 0.000 0.318 91 I C 0.144 176.170 176.117 -0.151 0.000 1.016 91 I CA -0.287 60.996 61.300 -0.028 0.000 1.130 91 I CB 1.510 39.514 38.000 0.007 0.000 1.397 91 I HN 0.950 nan 8.210 nan 0.000 0.570 92 G N 1.929 110.658 108.800 -0.118 0.000 2.321 92 G HA2 0.238 4.193 3.960 -0.008 0.000 0.296 92 G HA3 0.238 4.193 3.960 -0.008 0.000 0.296 92 G C -1.957 172.892 174.900 -0.086 0.000 1.287 92 G CA -0.777 44.240 45.100 -0.139 0.000 0.846 92 G HN 0.728 nan 8.290 nan 0.000 0.508 93 E N 0.146 120.292 120.200 -0.090 0.000 2.156 93 E HA 0.580 4.925 4.350 -0.008 0.000 0.279 93 E C -0.449 176.081 176.600 -0.116 0.000 0.965 93 E CA -0.164 56.191 56.400 -0.076 0.000 0.789 93 E CB 1.700 31.365 29.700 -0.059 0.000 1.098 93 E HN 0.328 nan 8.360 nan 0.000 0.397 94 M N 1.864 121.378 119.600 -0.143 0.000 2.464 94 M HA 0.283 4.758 4.480 -0.008 0.000 0.308 94 M C -0.532 175.493 176.300 -0.459 0.000 1.127 94 M CA -0.721 54.386 55.300 -0.323 0.000 0.913 94 M CB 2.314 34.672 32.600 -0.403 0.000 1.689 94 M HN 0.422 nan 8.290 nan 0.000 0.445 95 S N 2.276 117.660 115.700 -0.527 0.000 2.501 95 S HA 0.850 5.315 4.470 -0.008 0.000 0.301 95 S C -1.255 172.921 174.600 -0.707 0.000 1.096 95 S CA -0.498 57.440 58.200 -0.437 0.000 1.063 95 S CB 0.898 63.990 63.200 -0.181 0.000 1.042 95 S HN 0.468 nan 8.310 nan 0.000 0.494 96 F N 1.466 121.438 119.950 0.036 0.000 2.588 96 F HA 0.543 5.068 4.527 -0.003 0.000 0.314 96 F C -0.412 175.374 175.800 -0.023 0.000 1.069 96 F CA -1.243 56.769 58.000 0.019 0.000 0.931 96 F CB 1.656 40.655 39.000 -0.002 0.000 1.260 96 F HN 0.576 nan 8.300 nan 0.000 0.465 97 L N 3.186 124.497 121.223 0.146 0.000 2.313 97 L HA 0.379 4.715 4.340 -0.008 0.000 0.282 97 L C -0.479 176.377 176.870 -0.023 0.000 1.092 97 L CA 0.133 55.000 54.840 0.045 0.000 0.831 97 L CB 0.246 42.318 42.059 0.021 0.000 1.159 97 L HN 0.551 nan 8.230 nan 0.000 0.442 98 Q N 3.927 123.722 119.800 -0.008 0.000 2.248 98 Q HA 0.375 4.711 4.340 -0.008 0.000 0.263 98 Q C -1.081 174.936 176.000 0.028 0.000 1.007 98 Q CA -0.671 55.100 55.803 -0.053 0.000 0.877 98 Q CB 1.792 30.528 28.738 -0.004 0.000 1.315 98 Q HN 0.698 nan 8.270 nan 0.000 0.454 99 H N 0.918 119.975 119.070 -0.020 0.000 2.476 99 H HA 0.279 4.829 4.556 -0.010 0.000 0.328 99 H C 0.356 175.669 175.328 -0.025 0.000 1.073 99 H CA -0.560 55.473 56.048 -0.026 0.000 1.229 99 H CB 1.194 30.931 29.762 -0.041 0.000 1.432 99 H HN 0.594 nan 8.280 nan 0.000 0.477 100 N N 2.217 120.980 118.700 0.105 0.000 2.414 100 N HA 0.005 4.740 4.740 -0.008 0.000 0.177 100 N C -0.174 175.357 175.510 0.035 0.000 1.062 100 N CA 0.426 53.507 53.050 0.052 0.000 0.890 100 N CB 0.832 39.341 38.487 0.037 0.000 1.070 100 N HN 0.357 nan 8.380 nan 0.000 0.454 101 K N 0.334 120.744 120.400 0.018 0.000 2.468 101 K HA 0.467 4.782 4.320 -0.008 0.000 0.252 101 K C -1.511 175.069 176.600 -0.034 0.000 0.932 101 K CA -0.274 56.014 56.287 0.001 0.000 0.794 101 K CB 2.624 35.123 32.500 -0.003 0.000 1.241 101 K HN -0.057 nan 8.250 nan 0.000 0.428 102 c N 1.434 120.022 118.600 -0.021 0.000 2.712 102 c HA 0.650 5.215 4.570 -0.008 0.000 0.308 102 c C -0.915 173.156 174.090 -0.033 0.000 1.201 102 c CA -0.728 55.570 56.329 -0.052 0.000 1.554 102 c CB 1.625 44.108 42.510 -0.047 0.000 2.117 102 c HN 0.820 nan 8.230 nan 0.000 0.480 103 E N -0.113 120.056 120.200 -0.051 0.000 2.392 103 E HA 0.358 4.703 4.350 -0.008 0.000 0.279 103 E C -1.569 175.008 176.600 -0.038 0.000 0.964 103 E CA -0.474 55.914 56.400 -0.021 0.000 0.777 103 E CB 1.795 31.492 29.700 -0.004 0.000 1.249 103 E HN 0.682 nan 8.360 nan 0.000 0.449 104 c N 3.041 121.638 118.600 -0.005 0.000 2.394 104 c HA 0.473 5.038 4.570 -0.008 0.000 0.362 104 c C -0.250 173.849 174.090 0.015 0.000 1.268 104 c CA -0.532 55.794 56.329 -0.005 0.000 1.828 104 c CB -1.015 41.524 42.510 0.049 0.000 2.442 104 c HN 0.389 nan 8.230 nan 0.000 0.549 105 R N 3.318 123.817 120.500 -0.002 0.000 2.795 105 R HA 0.529 4.864 4.340 -0.008 0.000 0.275 105 R C -3.010 173.291 176.300 0.002 0.000 0.981 105 R CA -2.415 53.686 56.100 0.001 0.000 0.917 105 R CB 0.159 30.453 30.300 -0.010 0.000 1.202 105 R HN 0.291 nan 8.270 nan 0.000 0.469 106 P HA 0.032 nan 4.420 nan 0.000 0.270 106 P C -0.201 177.099 177.300 -0.001 0.000 1.221 106 P CA 0.042 63.145 63.100 0.006 0.000 0.788 106 P CB 0.594 32.298 31.700 0.007 0.000 0.904 107 K N 0.000 120.400 120.400 0.000 0.000 2.780 107 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 107 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 107 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543