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 1tgz_1_B DATA FIRST_RESID 20 DATA SEQUENCE EYIKLKVIGQ DSSEIHFKVK MTTHLKKLKE SYCQRQGVPM NSLRFLFEGQ DATA SEQUENCE RIADNHTPKE LGMEEEDVIE VYQEQTGG 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 20 E HA 0.000 nan 4.350 nan 0.000 0.000 20 E C 0.000 176.536 176.600 -0.107 0.000 0.000 20 E CA 0.000 56.391 56.400 -0.016 0.000 0.000 20 E CB 0.000 29.687 29.700 -0.022 0.000 0.000 21 Y N 2.048 122.357 120.300 0.014 0.000 2.353 21 Y HA 0.378 4.927 4.550 -0.001 0.000 0.294 21 Y C 1.156 177.063 175.900 0.011 0.000 1.135 21 Y CA 0.384 58.490 58.100 0.009 0.000 1.176 21 Y CB 0.609 39.071 38.460 0.004 0.000 1.124 21 Y HN 0.394 nan 8.280 nan 0.000 0.537 22 I N 0.428 121.105 120.570 0.179 0.000 2.707 22 I HA 0.320 4.489 4.170 -0.001 0.000 0.309 22 I C -0.548 175.623 176.117 0.090 0.000 1.001 22 I CA -1.269 60.092 61.300 0.103 0.000 1.129 22 I CB 1.788 39.823 38.000 0.059 0.000 1.308 22 I HN -0.220 nan 8.210 nan 0.000 0.466 23 K N 4.719 125.168 120.400 0.083 0.000 2.394 23 K HA 0.626 4.945 4.320 -0.001 0.000 0.260 23 K C -1.576 175.098 176.600 0.124 0.000 0.967 23 K CA -0.227 56.124 56.287 0.108 0.000 0.855 23 K CB 0.865 33.414 32.500 0.082 0.000 1.101 23 K HN 0.504 nan 8.250 nan 0.000 0.433 24 L N 3.452 124.773 121.223 0.163 0.000 2.322 24 L HA 0.567 4.906 4.340 -0.001 0.000 0.269 24 L C -0.351 176.648 176.870 0.215 0.000 1.012 24 L CA -1.133 53.794 54.840 0.145 0.000 0.815 24 L CB 1.999 44.101 42.059 0.072 0.000 1.295 24 L HN 0.511 nan 8.230 nan 0.000 0.438 25 K N 1.539 122.028 120.400 0.149 0.000 2.464 25 K HA 0.385 4.704 4.320 -0.001 0.000 0.252 25 K C -1.165 175.476 176.600 0.068 0.000 1.000 25 K CA -0.522 55.811 56.287 0.077 0.000 0.951 25 K CB 1.801 34.343 32.500 0.069 0.000 1.183 25 K HN 0.203 nan 8.250 nan 0.000 0.445 26 V N 5.700 125.687 119.914 0.121 0.000 2.313 26 V HA 0.181 4.301 4.120 -0.001 0.000 0.252 26 V C 0.285 176.400 176.094 0.034 0.000 1.112 26 V CA -0.375 61.963 62.300 0.064 0.000 0.984 26 V CB -0.739 31.134 31.823 0.083 0.000 1.157 26 V HN 0.636 nan 8.190 nan 0.000 0.493 27 I N 3.127 123.683 120.570 -0.023 0.000 2.612 27 I HA 0.649 4.818 4.170 -0.001 0.000 0.295 27 I C 1.036 177.086 176.117 -0.111 0.000 1.011 27 I CA 0.034 61.313 61.300 -0.035 0.000 1.326 27 I CB 1.307 39.284 38.000 -0.037 0.000 1.427 27 I HN 0.579 nan 8.210 nan 0.000 0.537 28 G N 2.250 111.006 108.800 -0.073 0.000 2.644 28 G HA2 0.304 4.264 3.960 -0.001 0.000 0.307 28 G HA3 0.304 4.264 3.960 -0.001 0.000 0.307 28 G C 0.013 174.816 174.900 -0.161 0.000 1.250 28 G CA -0.387 44.631 45.100 -0.137 0.000 0.996 28 G HN 0.676 nan 8.290 nan 0.000 0.489 29 Q N -0.534 119.142 119.800 -0.206 0.000 2.197 29 Q HA -0.158 4.181 4.340 -0.001 0.000 0.207 29 Q C 1.264 177.221 176.000 -0.070 0.000 0.984 29 Q CA 1.778 57.490 55.803 -0.152 0.000 0.869 29 Q CB 0.092 28.759 28.738 -0.119 0.000 0.906 29 Q HN 0.706 nan 8.270 nan 0.000 0.426 30 D N -1.932 118.440 120.400 -0.047 0.000 2.336 30 D HA 0.068 4.707 4.640 -0.001 0.000 0.228 30 D C 0.092 176.382 176.300 -0.017 0.000 1.120 30 D CA 0.327 54.314 54.000 -0.023 0.000 0.839 30 D CB 0.448 41.241 40.800 -0.013 0.000 0.932 30 D HN -0.036 nan 8.370 nan 0.000 0.509 31 S N -1.365 114.320 115.700 -0.025 0.000 2.765 31 S HA -0.219 4.250 4.470 -0.001 0.000 0.266 31 S C 0.448 175.047 174.600 -0.002 0.000 1.302 31 S CA 0.733 58.925 58.200 -0.014 0.000 1.274 31 S CB -2.262 60.934 63.200 -0.006 0.000 1.559 31 S HN 0.708 nan 8.310 nan 0.000 0.658 32 S N 2.025 117.729 115.700 0.007 0.000 2.507 32 S HA 0.332 4.801 4.470 -0.001 0.000 0.299 32 S C -0.002 174.627 174.600 0.050 0.000 1.214 32 S CA -0.261 57.954 58.200 0.026 0.000 1.137 32 S CB 0.237 63.459 63.200 0.035 0.000 1.009 32 S HN 0.416 nan 8.310 nan 0.000 0.512 33 E N 2.487 122.697 120.200 0.016 0.000 2.280 33 E HA 0.625 4.974 4.350 -0.001 0.000 0.264 33 E C -0.320 176.261 176.600 -0.032 0.000 1.064 33 E CA -0.670 55.713 56.400 -0.028 0.000 0.900 33 E CB 1.068 30.704 29.700 -0.106 0.000 1.123 33 E HN 0.654 nan 8.360 nan 0.000 0.418 34 I N 1.807 122.326 120.570 -0.085 0.000 2.690 34 I HA 0.077 4.247 4.170 -0.001 0.000 0.286 34 I C -0.754 175.284 176.117 -0.132 0.000 1.313 34 I CA -0.576 60.689 61.300 -0.058 0.000 1.070 34 I CB 1.459 39.597 38.000 0.230 0.000 1.323 34 I HN 0.417 nan 8.210 nan 0.000 0.432 35 H N 5.711 124.761 119.070 -0.033 0.000 2.562 35 H HA 0.539 5.094 4.556 -0.001 0.000 0.352 35 H C -1.242 173.957 175.328 -0.216 0.000 1.125 35 H CA 0.171 56.214 56.048 -0.008 0.000 1.379 35 H CB 1.471 31.217 29.762 -0.027 0.000 1.464 35 H HN 0.277 nan 8.280 nan 0.000 0.563 36 F N 0.685 120.730 119.950 0.159 0.000 2.581 36 F HA 0.240 4.767 4.527 -0.001 0.000 0.311 36 F C -0.376 175.470 175.800 0.076 0.000 1.113 36 F CA -1.041 57.020 58.000 0.101 0.000 0.935 36 F CB 1.672 40.717 39.000 0.075 0.000 1.232 36 F HN 0.209 nan 8.300 nan 0.000 0.445 37 K N 2.960 123.497 120.400 0.229 0.000 2.293 37 K HA 0.723 5.043 4.320 -0.001 0.000 0.267 37 K C -1.036 175.654 176.600 0.151 0.000 1.010 37 K CA -0.567 55.805 56.287 0.142 0.000 0.875 37 K CB 1.436 33.981 32.500 0.075 0.000 1.106 37 K HN 0.401 nan 8.250 nan 0.000 0.450 38 V N -0.913 119.078 119.914 0.128 0.000 3.040 38 V HA 0.550 4.670 4.120 -0.001 0.000 0.312 38 V C -0.786 175.385 176.094 0.129 0.000 1.115 38 V CA -1.378 60.988 62.300 0.109 0.000 0.998 38 V CB 1.869 33.733 31.823 0.068 0.000 1.042 38 V HN 0.631 nan 8.190 nan 0.000 0.433 39 K N 2.326 122.806 120.400 0.133 0.000 2.284 39 K HA 0.385 4.705 4.320 -0.001 0.000 0.287 39 K C 0.484 177.151 176.600 0.113 0.000 1.081 39 K CA -0.411 55.999 56.287 0.205 0.000 0.910 39 K CB 1.254 33.855 32.500 0.167 0.000 1.088 39 K HN 0.777 nan 8.250 nan 0.000 0.478 40 M N 2.314 121.958 119.600 0.073 0.000 2.260 40 M HA -0.182 4.298 4.480 -0.001 0.000 0.261 40 M C 1.261 177.527 176.300 -0.056 0.000 1.066 40 M CA 1.816 57.086 55.300 -0.052 0.000 1.082 40 M CB -0.134 32.366 32.600 -0.168 0.000 1.388 40 M HN 0.718 nan 8.290 nan 0.000 0.419 41 T N 0.087 114.620 114.554 -0.036 0.000 2.962 41 T HA -0.034 4.316 4.350 -0.001 0.000 0.270 41 T C 0.657 175.391 174.700 0.058 0.000 1.088 41 T CA 1.286 63.383 62.100 -0.005 0.000 1.127 41 T CB -0.436 68.446 68.868 0.024 0.000 0.883 41 T HN 0.448 nan 8.240 nan 0.000 0.493 42 T N 1.066 115.665 114.554 0.075 0.000 2.943 42 T HA 0.421 4.770 4.350 -0.001 0.000 0.284 42 T C -0.317 174.485 174.700 0.171 0.000 1.015 42 T CA -0.873 61.306 62.100 0.132 0.000 1.042 42 T CB 0.907 69.821 68.868 0.076 0.000 1.055 42 T HN 0.166 nan 8.240 nan 0.000 0.500 43 H N 0.523 119.579 119.070 -0.023 0.000 2.913 43 H HA 0.115 4.670 4.556 -0.001 0.000 0.365 43 H C 0.993 176.286 175.328 -0.058 0.000 1.155 43 H CA -0.606 55.423 56.048 -0.030 0.000 1.417 43 H CB 0.169 29.913 29.762 -0.031 0.000 1.386 43 H HN 0.446 nan 8.280 nan 0.000 0.614 44 L N 1.213 122.455 121.223 0.031 0.000 2.567 44 L HA 0.034 4.373 4.340 -0.001 0.000 0.225 44 L C 2.387 179.173 176.870 -0.140 0.000 1.119 44 L CA 0.258 55.048 54.840 -0.084 0.000 0.871 44 L CB -0.120 41.865 42.059 -0.123 0.000 1.036 44 L HN 0.590 nan 8.230 nan 0.000 0.459 45 K N 1.149 121.514 120.400 -0.059 0.000 2.059 45 K HA -0.308 4.011 4.320 -0.001 0.000 0.212 45 K C 2.157 178.688 176.600 -0.114 0.000 1.050 45 K CA 1.910 58.145 56.287 -0.087 0.000 0.927 45 K CB 0.074 32.569 32.500 -0.008 0.000 0.714 45 K HN -0.033 nan 8.250 nan 0.000 0.447 46 K N 1.255 121.611 120.400 -0.073 0.000 2.044 46 K HA -0.160 4.160 4.320 -0.001 0.000 0.210 46 K C 2.093 178.625 176.600 -0.113 0.000 1.049 46 K CA 1.682 57.931 56.287 -0.063 0.000 0.927 46 K CB -0.518 31.963 32.500 -0.031 0.000 0.713 46 K HN 0.344 nan 8.250 nan 0.000 0.443 47 L N 0.196 121.297 121.223 -0.202 0.000 2.127 47 L HA -0.231 4.109 4.340 -0.001 0.000 0.211 47 L C 1.841 178.433 176.870 -0.463 0.000 1.089 47 L CA 1.660 56.262 54.840 -0.396 0.000 0.757 47 L CB -0.161 41.611 42.059 -0.479 0.000 0.899 47 L HN 0.136 nan 8.230 nan 0.000 0.434 48 K N -0.182 119.946 120.400 -0.453 0.000 2.007 48 K HA -0.131 4.189 4.320 -0.001 0.000 0.206 48 K C 1.954 178.489 176.600 -0.107 0.000 1.047 48 K CA 1.721 57.693 56.287 -0.526 0.000 0.937 48 K CB -0.145 31.898 32.500 -0.762 0.000 0.718 48 K HN 0.398 nan 8.250 nan 0.000 0.438 49 E N 0.630 120.787 120.200 -0.073 0.000 2.070 49 E HA -0.239 4.110 4.350 -0.001 0.000 0.197 49 E C 2.131 178.777 176.600 0.076 0.000 1.004 49 E CA 1.847 58.258 56.400 0.020 0.000 0.805 49 E CB -0.248 29.454 29.700 0.004 0.000 0.744 49 E HN 0.362 nan 8.360 nan 0.000 0.451 50 S N 0.592 116.343 115.700 0.085 0.000 2.368 50 S HA -0.231 4.239 4.470 -0.001 0.000 0.225 50 S C 2.084 176.843 174.600 0.265 0.000 1.030 50 S CA 1.070 59.377 58.200 0.179 0.000 0.999 50 S CB -0.764 62.603 63.200 0.277 0.000 0.844 50 S HN 0.377 nan 8.310 nan 0.000 0.459 51 Y N 1.660 122.061 120.300 0.170 0.000 2.181 51 Y HA -0.180 4.369 4.550 -0.001 0.000 0.288 51 Y C 2.645 178.670 175.900 0.209 0.000 1.146 51 Y CA 1.072 59.338 58.100 0.276 0.000 1.164 51 Y CB -0.925 37.672 38.460 0.228 0.000 0.982 51 Y HN 0.376 nan 8.280 nan 0.000 0.515 52 C N 1.018 120.505 119.300 0.312 0.000 2.413 52 C HA -0.272 4.187 4.460 -0.001 0.000 0.276 52 C C 2.744 177.780 174.990 0.076 0.000 1.236 52 C CA 1.753 60.898 59.018 0.212 0.000 1.735 52 C CB -1.255 26.604 27.740 0.198 0.000 2.031 52 C HN 0.719 nan 8.230 nan 0.000 0.474 53 Q N -0.156 119.682 119.800 0.064 0.000 2.062 53 Q HA -0.051 4.288 4.340 -0.001 0.000 0.196 53 Q C 2.108 178.104 176.000 -0.008 0.000 0.967 53 Q CA 0.483 56.304 55.803 0.029 0.000 0.832 53 Q CB -0.600 28.161 28.738 0.039 0.000 0.899 53 Q HN 0.416 nan 8.270 nan 0.000 0.442 54 R N 0.494 120.989 120.500 -0.008 0.000 2.371 54 R HA -0.075 4.265 4.340 -0.001 0.000 0.226 54 R C 1.213 177.437 176.300 -0.128 0.000 1.132 54 R CA 1.041 57.111 56.100 -0.050 0.000 1.027 54 R CB 0.160 30.447 30.300 -0.021 0.000 0.848 54 R HN 0.441 nan 8.270 nan 0.000 0.479 55 Q N -2.146 117.565 119.800 -0.148 0.000 2.288 55 Q HA 0.141 4.480 4.340 -0.001 0.000 0.256 55 Q C 0.548 176.506 176.000 -0.069 0.000 0.835 55 Q CA 0.800 56.505 55.803 -0.163 0.000 0.958 55 Q CB 0.942 29.508 28.738 -0.285 0.000 1.125 55 Q HN 0.388 nan 8.270 nan 0.000 0.513 56 G N 1.574 110.354 108.800 -0.034 0.000 2.256 56 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.272 56 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.272 56 G C -0.194 174.712 174.900 0.010 0.000 1.076 56 G CA 0.420 45.517 45.100 -0.006 0.000 0.882 56 G HN 0.113 nan 8.290 nan 0.000 0.497 57 V N -0.500 119.432 119.914 0.029 0.000 2.540 57 V HA 0.557 4.676 4.120 -0.001 0.000 0.302 57 V C -1.745 174.393 176.094 0.073 0.000 1.035 57 V CA -2.223 60.107 62.300 0.050 0.000 0.873 57 V CB 2.096 33.958 31.823 0.066 0.000 0.992 57 V HN 0.140 nan 8.190 nan 0.000 0.428 58 P HA 0.112 nan 4.420 nan 0.000 0.265 58 P C 1.071 178.428 177.300 0.095 0.000 1.193 58 P CA -0.055 63.085 63.100 0.066 0.000 0.765 58 P CB 0.431 32.161 31.700 0.050 0.000 0.823 59 M N 3.286 122.946 119.600 0.100 0.000 2.352 59 M HA -0.258 4.222 4.480 -0.001 0.000 0.260 59 M C 1.638 178.019 176.300 0.134 0.000 1.068 59 M CA 2.617 57.996 55.300 0.132 0.000 1.082 59 M CB -1.946 30.712 32.600 0.096 0.000 1.262 59 M HN 0.486 nan 8.290 nan 0.000 0.444 60 N N 0.201 118.957 118.700 0.093 0.000 2.405 60 N HA -0.151 4.589 4.740 -0.001 0.000 0.189 60 N C 1.215 176.767 175.510 0.071 0.000 1.021 60 N CA 1.777 54.873 53.050 0.078 0.000 0.891 60 N CB -0.941 37.579 38.487 0.054 0.000 0.955 60 N HN 0.479 nan 8.380 nan 0.000 0.443 61 S N -1.147 114.596 115.700 0.071 0.000 2.603 61 S HA 0.193 4.662 4.470 -0.001 0.000 0.220 61 S C 0.382 175.009 174.600 0.045 0.000 0.967 61 S CA -0.422 57.810 58.200 0.053 0.000 0.920 61 S CB -0.226 63.002 63.200 0.047 0.000 0.773 61 S HN 0.258 nan 8.310 nan 0.000 0.529 62 L N 1.227 122.488 121.223 0.064 0.000 2.323 62 L HA 0.654 4.993 4.340 -0.001 0.000 0.265 62 L C -0.334 176.532 176.870 -0.007 0.000 1.012 62 L CA -1.067 53.763 54.840 -0.017 0.000 0.820 62 L CB 2.028 44.058 42.059 -0.048 0.000 1.334 62 L HN 0.106 nan 8.230 nan 0.000 0.427 63 R N 1.939 122.337 120.500 -0.169 0.000 2.514 63 R HA 0.521 4.860 4.340 -0.001 0.000 0.296 63 R C -1.826 174.374 176.300 -0.167 0.000 1.012 63 R CA -0.643 55.447 56.100 -0.018 0.000 0.897 63 R CB 1.704 32.036 30.300 0.053 0.000 1.184 63 R HN 0.217 nan 8.270 nan 0.000 0.440 64 F N 2.972 122.958 119.950 0.060 0.000 2.420 64 F HA 0.508 5.034 4.527 -0.001 0.000 0.342 64 F C -0.170 175.691 175.800 0.102 0.000 1.113 64 F CA -0.993 57.033 58.000 0.044 0.000 1.059 64 F CB 1.147 40.122 39.000 -0.041 0.000 1.128 64 F HN 0.167 nan 8.300 nan 0.000 0.475 65 L N 3.536 124.935 121.223 0.293 0.000 2.388 65 L HA 0.523 4.863 4.340 -0.001 0.000 0.264 65 L C -1.312 175.732 176.870 0.290 0.000 0.998 65 L CA -0.720 54.268 54.840 0.247 0.000 0.817 65 L CB 1.974 44.144 42.059 0.185 0.000 1.338 65 L HN 0.454 nan 8.230 nan 0.000 0.414 66 F N 2.319 122.306 119.950 0.062 0.000 2.500 66 F HA 0.421 4.948 4.527 -0.001 0.000 0.349 66 F C 0.321 176.131 175.800 0.017 0.000 1.127 66 F CA -0.857 57.161 58.000 0.030 0.000 0.998 66 F CB 0.495 39.488 39.000 -0.011 0.000 1.237 66 F HN 0.761 nan 8.300 nan 0.000 0.439 67 E N 3.755 123.706 120.200 -0.415 0.000 2.513 67 E HA -0.232 4.117 4.350 -0.001 0.000 0.257 67 E C 1.104 177.586 176.600 -0.197 0.000 1.098 67 E CA 0.762 56.917 56.400 -0.407 0.000 0.752 67 E CB -1.478 27.796 29.700 -0.711 0.000 1.324 67 E HN 1.304 nan 8.360 nan 0.000 0.403 68 G N -0.509 108.234 108.800 -0.095 0.000 2.225 68 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.254 68 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.254 68 G C 0.145 175.015 174.900 -0.050 0.000 0.988 68 G CA 0.462 45.515 45.100 -0.079 0.000 0.625 68 G HN 0.257 nan 8.290 nan 0.000 0.527 69 Q N 0.609 120.396 119.800 -0.021 0.000 2.278 69 Q HA 0.475 4.815 4.340 -0.001 0.000 0.257 69 Q C 0.534 176.591 176.000 0.096 0.000 0.928 69 Q CA -0.603 55.218 55.803 0.031 0.000 0.932 69 Q CB 0.999 29.757 28.738 0.035 0.000 1.221 69 Q HN 0.510 nan 8.270 nan 0.000 0.434 70 R N 3.448 124.007 120.500 0.098 0.000 2.489 70 R HA 0.194 4.533 4.340 -0.001 0.000 0.287 70 R C -0.210 176.220 176.300 0.216 0.000 1.053 70 R CA 0.024 56.206 56.100 0.137 0.000 1.036 70 R CB 0.314 30.671 30.300 0.095 0.000 0.966 70 R HN 0.554 nan 8.270 nan 0.000 0.432 71 I N 5.001 125.715 120.570 0.240 0.000 2.308 71 I HA 0.192 4.362 4.170 -0.001 0.000 0.293 71 I C 0.762 177.022 176.117 0.239 0.000 1.078 71 I CA -0.373 61.109 61.300 0.303 0.000 1.292 71 I CB 1.171 39.274 38.000 0.172 0.000 1.423 71 I HN 0.742 nan 8.210 nan 0.000 0.493 72 A N 4.848 127.807 122.820 0.232 0.000 2.346 72 A HA 0.103 4.422 4.320 -0.001 0.000 0.255 72 A C 0.791 178.350 177.584 -0.042 0.000 1.113 72 A CA -0.065 51.924 52.037 -0.081 0.000 0.798 72 A CB 0.268 19.008 19.000 -0.433 0.000 1.073 72 A HN 0.733 nan 8.150 nan 0.000 0.502 73 D N -0.246 120.114 120.400 -0.066 0.000 2.085 73 D HA -0.095 4.544 4.640 -0.001 0.000 0.199 73 D C 1.347 177.632 176.300 -0.026 0.000 0.981 73 D CA 1.695 55.675 54.000 -0.033 0.000 0.834 73 D CB -0.198 40.597 40.800 -0.008 0.000 0.992 73 D HN 0.649 nan 8.370 nan 0.000 0.457 74 N N -0.305 118.338 118.700 -0.095 0.000 2.571 74 N HA -0.071 4.669 4.740 -0.001 0.000 0.189 74 N C 0.082 175.376 175.510 -0.361 0.000 1.154 74 N CA -0.007 52.849 53.050 -0.324 0.000 0.907 74 N CB 0.043 38.362 38.487 -0.281 0.000 0.977 74 N HN 0.394 nan 8.380 nan 0.000 0.449 75 H N -0.012 118.935 119.070 -0.205 0.000 2.822 75 H HA 0.060 4.615 4.556 -0.001 0.000 0.373 75 H C -0.063 175.161 175.328 -0.172 0.000 1.223 75 H CA 0.394 56.346 56.048 -0.160 0.000 1.436 75 H CB 0.846 30.554 29.762 -0.091 0.000 1.439 75 H HN -0.122 nan 8.280 nan 0.000 0.618 76 T N 2.322 116.871 114.554 -0.009 0.000 2.916 76 T HA 0.119 4.469 4.350 -0.001 0.000 0.305 76 T C -1.862 172.764 174.700 -0.125 0.000 1.119 76 T CA -1.335 60.721 62.100 -0.073 0.000 1.008 76 T CB 1.755 70.583 68.868 -0.066 0.000 1.129 76 T HN 0.434 nan 8.240 nan 0.000 0.480 77 P HA -0.128 nan 4.420 nan 0.000 0.216 77 P C 1.412 178.628 177.300 -0.141 0.000 1.153 77 P CA 1.032 64.033 63.100 -0.164 0.000 0.858 77 P CB 0.312 31.941 31.700 -0.118 0.000 0.789 78 K N 0.345 120.681 120.400 -0.106 0.000 2.097 78 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 78 K C 1.918 178.472 176.600 -0.076 0.000 1.050 78 K CA 1.542 57.775 56.287 -0.090 0.000 0.938 78 K CB -0.642 31.804 32.500 -0.091 0.000 0.718 78 K HN 0.100 nan 8.250 nan 0.000 0.442 79 E N 0.139 120.291 120.200 -0.079 0.000 2.031 79 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 79 E C 1.809 178.360 176.600 -0.082 0.000 0.994 79 E CA 1.536 57.896 56.400 -0.066 0.000 0.800 79 E CB -0.175 29.495 29.700 -0.049 0.000 0.752 79 E HN 0.278 nan 8.360 nan 0.000 0.447 80 L N -0.061 121.078 121.223 -0.140 0.000 2.465 80 L HA 0.076 4.416 4.340 -0.001 0.000 0.224 80 L C 1.124 178.005 176.870 0.017 0.000 1.145 80 L CA 0.340 55.126 54.840 -0.090 0.000 0.834 80 L CB -0.618 41.333 42.059 -0.180 0.000 0.944 80 L HN 0.239 nan 8.230 nan 0.000 0.451 81 G N 1.558 110.335 108.800 -0.037 0.000 2.351 81 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.297 81 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.297 81 G C -0.022 174.890 174.900 0.021 0.000 1.054 81 G CA -0.054 45.047 45.100 0.001 0.000 1.123 81 G HN 0.307 nan 8.290 nan 0.000 0.512 82 M N 0.958 120.491 119.600 -0.112 0.000 2.113 82 M HA 0.401 4.880 4.480 -0.001 0.000 0.352 82 M C 0.820 177.088 176.300 -0.053 0.000 1.170 82 M CA -0.549 54.648 55.300 -0.171 0.000 1.053 82 M CB 0.794 33.105 32.600 -0.482 0.000 1.601 82 M HN 0.555 nan 8.290 nan 0.000 0.459 83 E N 1.123 121.340 120.200 0.028 0.000 2.376 83 E HA 0.254 4.604 4.350 -0.001 0.000 0.254 83 E C -0.543 176.077 176.600 0.032 0.000 1.213 83 E CA -0.870 55.552 56.400 0.036 0.000 0.945 83 E CB 0.618 30.354 29.700 0.061 0.000 1.057 83 E HN 0.524 nan 8.360 nan 0.000 0.479 84 E N 0.449 120.673 120.200 0.041 0.000 2.437 84 E HA -0.113 4.236 4.350 -0.001 0.000 0.263 84 E C -0.479 176.157 176.600 0.060 0.000 1.030 84 E CA 0.374 56.802 56.400 0.047 0.000 0.934 84 E CB 0.204 29.932 29.700 0.046 0.000 0.943 84 E HN 0.516 nan 8.360 nan 0.000 0.444 85 E N 1.073 121.315 120.200 0.070 0.000 2.586 85 E HA -0.241 4.109 4.350 -0.001 0.000 0.259 85 E C -0.844 175.817 176.600 0.102 0.000 1.107 85 E CA 1.025 57.481 56.400 0.094 0.000 0.754 85 E CB -1.343 28.409 29.700 0.086 0.000 1.335 85 E HN 0.509 nan 8.360 nan 0.000 0.411 86 D N -0.373 120.079 120.400 0.087 0.000 2.339 86 D HA 0.256 4.896 4.640 -0.001 0.000 0.245 86 D C 0.319 176.700 176.300 0.135 0.000 1.115 86 D CA -0.269 53.809 54.000 0.131 0.000 0.917 86 D CB 1.177 42.034 40.800 0.095 0.000 1.192 86 D HN -0.177 nan 8.370 nan 0.000 0.428 87 V N 2.745 122.784 119.914 0.208 0.000 2.439 87 V HA 0.326 4.446 4.120 -0.001 0.000 0.282 87 V C 0.463 176.699 176.094 0.236 0.000 1.039 87 V CA -0.573 61.829 62.300 0.170 0.000 0.913 87 V CB 1.244 33.147 31.823 0.132 0.000 0.983 87 V HN 0.337 nan 8.190 nan 0.000 0.460 88 I N 4.195 124.848 120.570 0.137 0.000 2.354 88 I HA 0.363 4.532 4.170 -0.001 0.000 0.286 88 I C 0.184 176.344 176.117 0.073 0.000 1.007 88 I CA -0.374 61.017 61.300 0.152 0.000 1.167 88 I CB 1.477 39.516 38.000 0.065 0.000 1.320 88 I HN 0.670 nan 8.210 nan 0.000 0.458 89 E N 5.127 125.384 120.200 0.096 0.000 2.331 89 E HA 0.400 4.749 4.350 -0.001 0.000 0.272 89 E C -0.973 175.512 176.600 -0.192 0.000 1.036 89 E CA -0.504 55.859 56.400 -0.061 0.000 0.864 89 E CB 1.984 31.715 29.700 0.051 0.000 1.035 89 E HN 0.258 nan 8.360 nan 0.000 0.408 90 V N 3.578 123.193 119.914 -0.499 0.000 2.495 90 V HA 0.361 4.480 4.120 -0.001 0.000 0.298 90 V C -0.993 174.675 176.094 -0.710 0.000 1.031 90 V CA -0.809 61.123 62.300 -0.614 0.000 0.871 90 V CB 0.400 31.810 31.823 -0.688 0.000 0.988 90 V HN 0.559 nan 8.190 nan 0.000 0.432 91 Y N 1.500 121.644 120.300 -0.260 0.000 2.570 91 Y HA 0.572 5.121 4.550 -0.000 0.000 0.345 91 Y C 0.298 176.117 175.900 -0.135 0.000 1.014 91 Y CA -0.912 57.100 58.100 -0.146 0.000 1.063 91 Y CB 1.761 40.162 38.460 -0.098 0.000 1.272 91 Y HN 0.508 nan 8.280 nan 0.000 0.477 92 Q N 0.818 120.659 119.800 0.070 0.000 2.226 92 Q HA 0.221 4.560 4.340 -0.001 0.000 0.256 92 Q C -0.692 175.336 176.000 0.046 0.000 0.962 92 Q CA -1.042 54.780 55.803 0.031 0.000 0.887 92 Q CB 2.202 30.951 28.738 0.019 0.000 1.282 92 Q HN 0.659 nan 8.270 nan 0.000 0.449 93 E N 1.547 121.765 120.200 0.030 0.000 2.534 93 E HA -0.148 4.201 4.350 -0.001 0.000 0.264 93 E C -0.861 175.753 176.600 0.024 0.000 0.981 93 E CA 0.644 57.060 56.400 0.027 0.000 0.948 93 E CB 0.577 30.291 29.700 0.024 0.000 0.934 93 E HN 0.330 nan 8.360 nan 0.000 0.459 94 Q N 1.840 121.650 119.800 0.017 0.000 2.301 94 Q HA 0.527 4.867 4.340 -0.001 0.000 0.267 94 Q C -0.996 175.010 176.000 0.009 0.000 1.035 94 Q CA -0.785 55.025 55.803 0.013 0.000 0.856 94 Q CB 2.322 31.064 28.738 0.006 0.000 1.337 94 Q HN 0.660 nan 8.270 nan 0.000 0.450 95 T N -2.181 112.377 114.554 0.008 0.000 2.889 95 T HA 0.841 5.190 4.350 -0.001 0.000 0.315 95 T C -0.502 174.200 174.700 0.004 0.000 1.291 95 T CA -0.859 61.244 62.100 0.006 0.000 1.028 95 T CB 1.846 70.718 68.868 0.007 0.000 1.235 95 T HN 0.782 nan 8.240 nan 0.000 0.491 96 G N -0.918 107.884 108.800 0.003 0.000 2.677 96 G HA2 0.744 4.704 3.960 -0.001 0.000 0.291 96 G HA3 0.744 4.704 3.960 -0.001 0.000 0.291 96 G C -0.599 174.302 174.900 0.002 0.000 1.435 96 G CA -0.278 44.823 45.100 0.002 0.000 0.826 96 G HN 1.006 nan 8.290 nan 0.000 0.491 97 G N 0.000 108.801 108.800 0.002 0.000 5.446 97 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 97 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 97 G CA 0.000 45.101 45.100 0.001 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925