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 1wm2_1_A DATA FIRST_RESID 12 DATA SEQUENCE TENNDHINLK VAGQDGSVVQ FKIKRHTPLS KLMKAYCERQ GLSMRQIRFR DATA SEQUENCE FDGQPINETD TPAQLEMEDE DTIDVFQQ 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 12 T HA 0.000 nan 4.350 nan 0.000 0.000 12 T C 0.000 174.800 174.700 0.167 0.000 0.000 12 T CA 0.000 62.169 62.100 0.116 0.000 0.000 12 T CB 0.000 68.909 68.868 0.068 0.000 0.000 13 E N -0.267 119.984 120.200 0.085 0.000 2.482 13 E HA 0.115 4.459 4.350 -0.009 0.000 0.196 13 E C 0.955 177.608 176.600 0.088 0.000 1.047 13 E CA 0.525 56.964 56.400 0.066 0.000 0.869 13 E CB -0.256 29.457 29.700 0.021 0.000 0.836 13 E HN 0.555 nan 8.360 nan 0.000 0.520 14 N N -0.330 118.422 118.700 0.087 0.000 2.270 14 N HA 0.056 4.791 4.740 -0.009 0.000 0.198 14 N C -0.678 174.874 175.510 0.070 0.000 1.117 14 N CA -0.203 52.886 53.050 0.066 0.000 0.845 14 N CB 0.458 38.971 38.487 0.043 0.000 0.980 14 N HN 0.032 nan 8.380 nan 0.000 0.486 15 N N -0.223 118.538 118.700 0.103 0.000 2.476 15 N HA 0.229 4.963 4.740 -0.009 0.000 0.276 15 N C -1.266 174.272 175.510 0.046 0.000 1.204 15 N CA -0.498 52.569 53.050 0.028 0.000 0.974 15 N CB 0.874 39.301 38.487 -0.100 0.000 1.204 15 N HN -0.074 nan 8.380 nan 0.000 0.543 16 D N -0.125 120.254 120.400 -0.036 0.000 2.317 16 D HA 0.247 4.881 4.640 -0.009 0.000 0.234 16 D C -1.062 175.181 176.300 -0.096 0.000 1.112 16 D CA -0.062 53.932 54.000 -0.010 0.000 0.840 16 D CB 0.328 41.104 40.800 -0.040 0.000 1.078 16 D HN 0.369 nan 8.370 nan 0.000 0.486 17 H N 1.228 120.292 119.070 -0.009 0.000 2.463 17 H HA 0.529 5.079 4.556 -0.010 0.000 0.332 17 H C -0.364 174.954 175.328 -0.017 0.000 1.127 17 H CA -0.635 55.408 56.048 -0.009 0.000 1.238 17 H CB 1.509 31.273 29.762 0.003 0.000 1.478 17 H HN 0.324 nan 8.280 nan 0.000 0.499 18 I N 2.470 123.079 120.570 0.066 0.000 2.433 18 I HA 0.288 4.453 4.170 -0.009 0.000 0.292 18 I C -0.825 175.324 176.117 0.052 0.000 1.001 18 I CA -0.772 60.543 61.300 0.025 0.000 1.119 18 I CB 0.825 38.797 38.000 -0.047 0.000 1.289 18 I HN 0.577 nan 8.210 nan 0.000 0.438 19 N N 8.263 126.992 118.700 0.049 0.000 2.472 19 N HA 0.474 5.209 4.740 -0.009 0.000 0.277 19 N C -1.188 174.355 175.510 0.055 0.000 1.081 19 N CA -0.165 52.921 53.050 0.061 0.000 0.973 19 N CB 1.803 40.319 38.487 0.048 0.000 1.105 19 N HN 0.473 nan 8.380 nan 0.000 0.470 20 L N 1.597 122.875 121.223 0.091 0.000 2.370 20 L HA 0.491 4.826 4.340 -0.009 0.000 0.266 20 L C -0.023 176.929 176.870 0.137 0.000 1.002 20 L CA -0.823 54.065 54.840 0.079 0.000 0.818 20 L CB 2.192 44.269 42.059 0.031 0.000 1.325 20 L HN 0.207 nan 8.230 nan 0.000 0.418 21 K N 1.606 122.074 120.400 0.112 0.000 2.182 21 K HA 0.624 4.939 4.320 -0.009 0.000 0.262 21 K C -1.260 175.421 176.600 0.136 0.000 0.957 21 K CA -0.717 55.652 56.287 0.136 0.000 0.842 21 K CB 2.599 35.157 32.500 0.096 0.000 1.099 21 K HN 0.203 nan 8.250 nan 0.000 0.438 22 V N 2.306 122.332 119.914 0.187 0.000 2.357 22 V HA 0.432 4.547 4.120 -0.009 0.000 0.284 22 V C -0.431 175.727 176.094 0.108 0.000 1.018 22 V CA -0.847 61.520 62.300 0.112 0.000 0.841 22 V CB 1.219 33.105 31.823 0.105 0.000 0.991 22 V HN 0.878 nan 8.190 nan 0.000 0.437 23 A N 4.107 126.941 122.820 0.024 0.000 2.273 23 A HA 0.811 5.125 4.320 -0.009 0.000 0.315 23 A C 0.514 178.051 177.584 -0.078 0.000 1.256 23 A CA -0.095 51.943 52.037 0.002 0.000 0.851 23 A CB 0.821 19.813 19.000 -0.013 0.000 1.172 23 A HN 0.950 nan 8.150 nan 0.000 0.508 24 G N 0.223 109.006 108.800 -0.029 0.000 2.537 24 G HA2 0.401 4.356 3.960 -0.009 0.000 0.273 24 G HA3 0.401 4.356 3.960 -0.009 0.000 0.273 24 G C 0.360 175.167 174.900 -0.154 0.000 1.189 24 G CA -0.298 44.748 45.100 -0.091 0.000 0.881 24 G HN 0.599 nan 8.290 nan 0.000 0.535 25 Q N 0.005 119.677 119.800 -0.213 0.000 2.488 25 Q HA -0.050 4.285 4.340 -0.009 0.000 0.211 25 Q C 1.503 177.456 176.000 -0.078 0.000 0.967 25 Q CA 0.942 56.638 55.803 -0.179 0.000 0.926 25 Q CB 0.143 28.776 28.738 -0.176 0.000 0.992 25 Q HN 0.808 nan 8.270 nan 0.000 0.506 26 D N -1.700 118.668 120.400 -0.053 0.000 2.328 26 D HA 0.101 4.735 4.640 -0.009 0.000 0.226 26 D C 1.151 177.441 176.300 -0.017 0.000 1.066 26 D CA 0.675 54.660 54.000 -0.024 0.000 0.861 26 D CB 0.049 40.842 40.800 -0.012 0.000 0.912 26 D HN 0.189 nan 8.370 nan 0.000 0.521 27 G N 0.246 109.032 108.800 -0.023 0.000 2.234 27 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.235 27 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.235 27 G C 0.436 175.338 174.900 0.004 0.000 0.997 27 G CA 0.248 45.342 45.100 -0.011 0.000 0.623 27 G HN 0.847 nan 8.290 nan 0.000 0.514 28 S N -0.328 115.381 115.700 0.014 0.000 2.562 28 S HA 0.577 5.041 4.470 -0.009 0.000 0.281 28 S C -0.043 174.595 174.600 0.064 0.000 1.333 28 S CA 0.138 58.360 58.200 0.038 0.000 1.052 28 S CB 2.225 65.453 63.200 0.047 0.000 0.884 28 S HN 1.178 nan 8.310 nan 0.000 0.506 29 V N 3.726 123.681 119.914 0.068 0.000 2.409 29 V HA 0.427 4.541 4.120 -0.009 0.000 0.290 29 V C -0.512 175.649 176.094 0.112 0.000 1.017 29 V CA -0.708 61.646 62.300 0.090 0.000 0.841 29 V CB 1.479 33.337 31.823 0.058 0.000 1.003 29 V HN 0.870 nan 8.190 nan 0.000 0.426 30 V N 4.425 124.455 119.914 0.193 0.000 2.513 30 V HA 0.543 4.658 4.120 -0.009 0.000 0.299 30 V C -0.194 176.030 176.094 0.216 0.000 1.035 30 V CA -0.660 61.760 62.300 0.199 0.000 0.889 30 V CB 1.934 33.971 31.823 0.357 0.000 0.988 30 V HN 0.934 nan 8.190 nan 0.000 0.440 31 Q N 3.128 122.963 119.800 0.058 0.000 2.245 31 Q HA 0.666 5.000 4.340 -0.009 0.000 0.256 31 Q C -1.765 174.159 176.000 -0.128 0.000 0.942 31 Q CA -0.019 55.817 55.803 0.054 0.000 0.896 31 Q CB 1.522 30.262 28.738 0.003 0.000 1.272 31 Q HN 0.515 nan 8.270 nan 0.000 0.442 32 F N 1.293 121.271 119.950 0.048 0.000 2.603 32 F HA 0.567 5.084 4.527 -0.016 0.000 0.317 32 F C -0.454 175.363 175.800 0.027 0.000 1.066 32 F CA -0.805 57.219 58.000 0.040 0.000 0.941 32 F CB 2.339 41.360 39.000 0.034 0.000 1.291 32 F HN 0.450 nan 8.300 nan 0.000 0.472 33 K N 4.257 124.782 120.400 0.207 0.000 2.578 33 K HA 0.695 5.010 4.320 -0.009 0.000 0.250 33 K C -1.605 175.112 176.600 0.195 0.000 0.955 33 K CA -0.377 56.005 56.287 0.158 0.000 0.825 33 K CB 1.534 34.089 32.500 0.092 0.000 1.151 33 K HN 0.709 nan 8.250 nan 0.000 0.432 34 I N -0.568 120.096 120.570 0.157 0.000 3.174 34 I HA 0.510 4.674 4.170 -0.009 0.000 0.313 34 I C -0.876 175.230 176.117 -0.018 0.000 1.155 34 I CA -1.369 59.996 61.300 0.108 0.000 0.977 34 I CB 1.926 39.953 38.000 0.046 0.000 1.248 34 I HN 0.321 nan 8.210 nan 0.000 0.453 35 K N 1.376 121.683 120.400 -0.155 0.000 2.258 35 K HA 0.234 4.549 4.320 -0.009 0.000 0.264 35 K C 0.728 177.205 176.600 -0.205 0.000 1.007 35 K CA -0.298 55.780 56.287 -0.349 0.000 0.941 35 K CB 0.946 33.259 32.500 -0.311 0.000 0.966 35 K HN 0.533 nan 8.250 nan 0.000 0.480 36 R N 0.870 121.225 120.500 -0.241 0.000 2.152 36 R HA -0.131 4.204 4.340 -0.009 0.000 0.232 36 R C 0.905 176.960 176.300 -0.409 0.000 1.117 36 R CA 1.266 57.179 56.100 -0.312 0.000 0.981 36 R CB 0.071 30.148 30.300 -0.372 0.000 0.870 36 R HN 0.569 nan 8.270 nan 0.000 0.451 37 H N -0.989 118.022 119.070 -0.098 0.000 2.505 37 H HA 0.154 4.704 4.556 -0.009 0.000 0.289 37 H C -0.244 175.038 175.328 -0.077 0.000 1.052 37 H CA 0.113 56.114 56.048 -0.079 0.000 1.156 37 H CB 0.612 30.334 29.762 -0.066 0.000 1.507 37 H HN -0.010 nan 8.280 nan 0.000 0.548 38 T N 5.064 119.603 114.554 -0.025 0.000 2.817 38 T HA 0.150 4.495 4.350 -0.009 0.000 0.293 38 T C -2.221 172.443 174.700 -0.060 0.000 0.964 38 T CA -1.255 60.824 62.100 -0.034 0.000 1.085 38 T CB 1.792 70.632 68.868 -0.047 0.000 0.921 38 T HN 0.180 nan 8.240 nan 0.000 0.502 39 P HA 0.119 nan 4.420 nan 0.000 0.268 39 P C 0.489 177.719 177.300 -0.118 0.000 1.205 39 P CA -0.171 62.884 63.100 -0.074 0.000 0.771 39 P CB 0.820 32.487 31.700 -0.056 0.000 0.858 40 L N 2.293 123.423 121.223 -0.155 0.000 2.465 40 L HA -0.144 4.190 4.340 -0.009 0.000 0.224 40 L C 2.589 179.294 176.870 -0.275 0.000 1.145 40 L CA 1.204 55.903 54.840 -0.235 0.000 0.834 40 L CB -0.749 41.153 42.059 -0.262 0.000 0.944 40 L HN 0.442 nan 8.230 nan 0.000 0.451 41 S N -0.228 115.356 115.700 -0.194 0.000 2.402 41 S HA -0.305 4.159 4.470 -0.009 0.000 0.233 41 S C 1.970 176.472 174.600 -0.163 0.000 1.030 41 S CA 1.437 59.532 58.200 -0.175 0.000 1.003 41 S CB -0.311 62.829 63.200 -0.100 0.000 0.813 41 S HN 0.463 nan 8.310 nan 0.000 0.477 42 K N 1.068 121.386 120.400 -0.137 0.000 2.026 42 K HA -0.028 4.286 4.320 -0.009 0.000 0.208 42 K C 2.287 178.810 176.600 -0.129 0.000 1.048 42 K CA 1.519 57.754 56.287 -0.086 0.000 0.929 42 K CB -0.361 32.110 32.500 -0.049 0.000 0.713 42 K HN 0.502 nan 8.250 nan 0.000 0.439 43 L N 0.543 121.589 121.223 -0.295 0.000 2.072 43 L HA -0.127 4.208 4.340 -0.009 0.000 0.205 43 L C 2.344 178.873 176.870 -0.569 0.000 1.079 43 L CA 1.147 55.609 54.840 -0.630 0.000 0.752 43 L CB -0.101 41.459 42.059 -0.832 0.000 0.906 43 L HN 0.290 nan 8.230 nan 0.000 0.436 44 M N -0.576 118.672 119.600 -0.587 0.000 2.132 44 M HA -0.194 4.281 4.480 -0.009 0.000 0.263 44 M C 2.233 178.459 176.300 -0.123 0.000 1.065 44 M CA 1.649 56.535 55.300 -0.691 0.000 1.122 44 M CB -0.324 31.688 32.600 -0.980 0.000 1.365 44 M HN 0.146 nan 8.290 nan 0.000 0.411 45 K N 0.486 120.838 120.400 -0.081 0.000 2.057 45 K HA -0.082 4.232 4.320 -0.009 0.000 0.207 45 K C 2.164 178.834 176.600 0.117 0.000 1.049 45 K CA 1.530 57.841 56.287 0.041 0.000 0.931 45 K CB -0.344 32.166 32.500 0.016 0.000 0.714 45 K HN 0.292 nan 8.250 nan 0.000 0.440 46 A N 0.973 123.874 122.820 0.135 0.000 1.902 46 A HA -0.220 4.094 4.320 -0.009 0.000 0.217 46 A C 2.111 179.908 177.584 0.354 0.000 1.181 46 A CA 1.405 53.595 52.037 0.255 0.000 0.623 46 A CB -0.838 18.414 19.000 0.421 0.000 0.818 46 A HN 0.419 nan 8.150 nan 0.000 0.443 47 Y N 0.036 120.501 120.300 0.275 0.000 2.145 47 Y HA -0.293 4.266 4.550 0.015 0.000 0.286 47 Y C 2.628 178.673 175.900 0.241 0.000 1.145 47 Y CA 1.844 60.150 58.100 0.343 0.000 1.148 47 Y CB -0.623 38.036 38.460 0.331 0.000 0.981 47 Y HN 0.384 nan 8.280 nan 0.000 0.507 48 C N 0.622 120.164 119.300 0.403 0.000 2.429 48 C HA -0.155 4.300 4.460 -0.009 0.000 0.277 48 C C 2.513 177.565 174.990 0.102 0.000 1.262 48 C CA 1.411 60.576 59.018 0.244 0.000 1.733 48 C CB -1.037 26.858 27.740 0.259 0.000 2.010 48 C HN 0.622 nan 8.230 nan 0.000 0.483 49 E N 0.428 120.693 120.200 0.107 0.000 2.051 49 E HA -0.189 4.156 4.350 -0.009 0.000 0.192 49 E C 2.366 178.980 176.600 0.023 0.000 0.991 49 E CA 1.141 57.577 56.400 0.061 0.000 0.799 49 E CB -0.168 29.574 29.700 0.069 0.000 0.748 49 E HN 0.588 nan 8.360 nan 0.000 0.449 50 R N 0.222 120.734 120.500 0.020 0.000 2.115 50 R HA -0.014 4.321 4.340 -0.009 0.000 0.226 50 R C 1.885 178.134 176.300 -0.085 0.000 1.100 50 R CA 0.757 56.843 56.100 -0.023 0.000 0.980 50 R CB 0.159 30.457 30.300 -0.004 0.000 0.875 50 R HN 0.098 nan 8.270 nan 0.000 0.445 51 Q N -0.447 119.253 119.800 -0.167 0.000 2.360 51 Q HA 0.135 4.469 4.340 -0.009 0.000 0.202 51 Q C 0.558 176.479 176.000 -0.131 0.000 0.915 51 Q CA 0.590 56.255 55.803 -0.229 0.000 0.943 51 Q CB 1.351 29.767 28.738 -0.538 0.000 1.064 51 Q HN 0.503 nan 8.270 nan 0.000 0.511 52 G N 1.413 110.170 108.800 -0.071 0.000 2.246 52 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.273 52 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.273 52 G C -0.192 174.699 174.900 -0.016 0.000 1.055 52 G CA 0.207 45.288 45.100 -0.032 0.000 0.851 52 G HN 0.257 nan 8.290 nan 0.000 0.500 53 L N 0.001 121.224 121.223 -0.000 0.000 2.303 53 L HA 0.795 5.130 4.340 -0.009 0.000 0.266 53 L C 0.639 177.551 176.870 0.070 0.000 1.011 53 L CA -0.828 54.034 54.840 0.037 0.000 0.818 53 L CB 2.241 44.338 42.059 0.063 0.000 1.326 53 L HN 0.302 nan 8.230 nan 0.000 0.435 54 S N 0.064 115.807 115.700 0.072 0.000 2.501 54 S HA 0.372 4.837 4.470 -0.009 0.000 0.301 54 S C 0.456 175.119 174.600 0.106 0.000 1.096 54 S CA -0.770 57.478 58.200 0.079 0.000 1.063 54 S CB 1.931 65.164 63.200 0.055 0.000 1.042 54 S HN 0.665 nan 8.310 nan 0.000 0.494 55 M N 1.704 121.379 119.600 0.125 0.000 2.149 55 M HA -0.016 4.459 4.480 -0.009 0.000 0.261 55 M C 2.111 178.481 176.300 0.117 0.000 1.064 55 M CA 1.609 57.004 55.300 0.158 0.000 1.102 55 M CB -0.463 32.223 32.600 0.143 0.000 1.369 55 M HN 0.843 nan 8.290 nan 0.000 0.408 56 R N -0.182 120.366 120.500 0.081 0.000 2.237 56 R HA -0.161 4.174 4.340 -0.009 0.000 0.219 56 R C 1.873 178.204 176.300 0.051 0.000 1.080 56 R CA 1.580 57.716 56.100 0.061 0.000 0.995 56 R CB -0.140 30.187 30.300 0.046 0.000 0.875 56 R HN 0.742 nan 8.270 nan 0.000 0.462 57 Q N 0.266 120.097 119.800 0.052 0.000 2.356 57 Q HA 0.100 4.435 4.340 -0.009 0.000 0.205 57 Q C 0.555 176.572 176.000 0.029 0.000 0.901 57 Q CA 0.047 55.873 55.803 0.038 0.000 0.938 57 Q CB 0.140 28.899 28.738 0.035 0.000 1.081 57 Q HN 0.420 nan 8.270 nan 0.000 0.517 58 I N -2.068 118.515 120.570 0.021 0.000 2.846 58 I HA 0.673 4.838 4.170 -0.009 0.000 0.307 58 I C -0.944 175.135 176.117 -0.063 0.000 1.053 58 I CA -1.574 59.693 61.300 -0.054 0.000 1.050 58 I CB 2.063 39.970 38.000 -0.155 0.000 1.239 58 I HN -0.182 nan 8.210 nan 0.000 0.439 59 R N 3.406 123.848 120.500 -0.096 0.000 2.561 59 R HA 0.522 4.857 4.340 -0.009 0.000 0.297 59 R C -1.829 174.442 176.300 -0.048 0.000 0.969 59 R CA -0.660 55.449 56.100 0.014 0.000 0.879 59 R CB 1.860 32.203 30.300 0.072 0.000 1.178 59 R HN 0.586 nan 8.270 nan 0.000 0.445 60 F N 2.393 122.383 119.950 0.066 0.000 2.420 60 F HA 0.548 5.065 4.527 -0.015 0.000 0.342 60 F C 0.930 176.784 175.800 0.090 0.000 1.113 60 F CA -0.464 57.556 58.000 0.035 0.000 1.059 60 F CB 1.316 40.278 39.000 -0.063 0.000 1.128 60 F HN 0.096 nan 8.300 nan 0.000 0.475 61 R N 2.573 123.262 120.500 0.314 0.000 2.795 61 R HA 0.585 4.919 4.340 -0.009 0.000 0.275 61 R C -1.883 174.597 176.300 0.301 0.000 0.981 61 R CA -1.057 55.205 56.100 0.270 0.000 0.917 61 R CB 2.913 33.374 30.300 0.268 0.000 1.202 61 R HN 0.674 nan 8.270 nan 0.000 0.469 62 F N 1.633 121.630 119.950 0.079 0.000 2.536 62 F HA 0.165 4.686 4.527 -0.010 0.000 0.322 62 F C -0.324 175.501 175.800 0.043 0.000 1.144 62 F CA -0.460 57.570 58.000 0.050 0.000 0.924 62 F CB 1.402 40.415 39.000 0.022 0.000 1.181 62 F HN 0.689 nan 8.300 nan 0.000 0.438 63 D N 4.672 124.669 120.400 -0.671 0.000 2.701 63 D HA -0.193 4.442 4.640 -0.009 0.000 0.235 63 D C 1.055 177.220 176.300 -0.225 0.000 1.155 63 D CA 2.013 55.674 54.000 -0.564 0.000 0.649 63 D CB -0.984 39.281 40.800 -0.890 0.000 1.050 63 D HN 1.336 nan 8.370 nan 0.000 0.425 64 G N -0.846 107.899 108.800 -0.093 0.000 2.234 64 G HA2 -0.376 3.578 3.960 -0.009 0.000 0.260 64 G HA3 -0.376 3.578 3.960 -0.009 0.000 0.260 64 G C 0.285 175.177 174.900 -0.014 0.000 0.987 64 G CA 0.688 45.769 45.100 -0.032 0.000 0.625 64 G HN 0.590 nan 8.290 nan 0.000 0.532 65 Q N 1.476 121.280 119.800 0.008 0.000 2.241 65 Q HA 0.523 4.858 4.340 -0.009 0.000 0.254 65 Q C -2.205 173.842 176.000 0.078 0.000 0.917 65 Q CA -1.912 53.911 55.803 0.034 0.000 0.919 65 Q CB 2.161 30.925 28.738 0.043 0.000 1.237 65 Q HN 0.250 nan 8.270 nan 0.000 0.434 66 P HA 0.056 nan 4.420 nan 0.000 0.272 66 P C -0.722 176.633 177.300 0.091 0.000 1.223 66 P CA 0.168 63.319 63.100 0.084 0.000 0.784 66 P CB 0.774 32.505 31.700 0.052 0.000 0.923 67 I N 2.784 123.417 120.570 0.105 0.000 2.331 67 I HA 0.189 4.354 4.170 -0.009 0.000 0.292 67 I C 0.909 177.034 176.117 0.014 0.000 0.998 67 I CA -0.499 60.833 61.300 0.052 0.000 1.267 67 I CB 0.434 38.445 38.000 0.019 0.000 1.386 67 I HN 0.198 nan 8.210 nan 0.000 0.476 68 N N 5.253 123.951 118.700 -0.004 0.000 2.493 68 N HA 0.050 4.785 4.740 -0.009 0.000 0.275 68 N C 1.013 176.494 175.510 -0.048 0.000 1.186 68 N CA -0.372 52.669 53.050 -0.015 0.000 0.978 68 N CB 1.291 39.774 38.487 -0.007 0.000 1.184 68 N HN 0.624 nan 8.380 nan 0.000 0.487 69 E N 0.493 120.665 120.200 -0.046 0.000 2.086 69 E HA -0.254 4.091 4.350 -0.009 0.000 0.200 69 E C 0.620 177.182 176.600 -0.065 0.000 1.012 69 E CA 2.006 58.368 56.400 -0.063 0.000 0.812 69 E CB 0.039 29.715 29.700 -0.040 0.000 0.743 69 E HN 0.719 nan 8.360 nan 0.000 0.453 70 T N -1.221 113.307 114.554 -0.043 0.000 3.122 70 T HA 0.103 4.447 4.350 -0.009 0.000 0.250 70 T C 0.009 174.685 174.700 -0.039 0.000 1.067 70 T CA -0.388 61.689 62.100 -0.039 0.000 0.966 70 T CB 0.069 68.923 68.868 -0.024 0.000 1.002 70 T HN -0.074 nan 8.240 nan 0.000 0.542 71 D N 3.645 124.016 120.400 -0.048 0.000 2.414 71 D HA 0.305 4.940 4.640 -0.009 0.000 0.242 71 D C 0.657 176.912 176.300 -0.075 0.000 1.129 71 D CA 0.452 54.423 54.000 -0.048 0.000 0.885 71 D CB 1.443 42.215 40.800 -0.046 0.000 1.198 71 D HN 0.539 nan 8.370 nan 0.000 0.437 72 T N -1.104 113.407 114.554 -0.071 0.000 2.942 72 T HA 0.463 4.807 4.350 -0.009 0.000 0.289 72 T C -2.118 172.493 174.700 -0.148 0.000 1.044 72 T CA -2.013 60.027 62.100 -0.100 0.000 1.023 72 T CB 2.127 70.959 68.868 -0.061 0.000 1.123 72 T HN -0.107 nan 8.240 nan 0.000 0.512 73 P HA -0.055 nan 4.420 nan 0.000 0.216 73 P C 1.644 178.818 177.300 -0.209 0.000 1.153 73 P CA 1.663 64.619 63.100 -0.240 0.000 0.858 73 P CB -0.251 31.313 31.700 -0.227 0.000 0.789 74 A N -0.383 122.301 122.820 -0.227 0.000 1.902 74 A HA -0.268 4.046 4.320 -0.009 0.000 0.217 74 A C 2.391 179.918 177.584 -0.096 0.000 1.181 74 A CA 1.794 53.704 52.037 -0.211 0.000 0.623 74 A CB -1.472 17.279 19.000 -0.416 0.000 0.818 74 A HN 0.192 nan 8.150 nan 0.000 0.443 75 Q N -0.508 119.253 119.800 -0.065 0.000 2.170 75 Q HA -0.040 4.295 4.340 -0.009 0.000 0.203 75 Q C 1.504 177.499 176.000 -0.008 0.000 0.976 75 Q CA 1.200 56.994 55.803 -0.016 0.000 0.858 75 Q CB -0.179 28.555 28.738 -0.005 0.000 0.907 75 Q HN 0.667 nan 8.270 nan 0.000 0.433 76 L N 0.474 121.676 121.223 -0.035 0.000 2.591 76 L HA 0.082 4.417 4.340 -0.009 0.000 0.228 76 L C -0.141 176.772 176.870 0.071 0.000 1.133 76 L CA 0.261 55.114 54.840 0.023 0.000 0.880 76 L CB -0.056 41.988 42.059 -0.026 0.000 1.033 76 L HN 0.277 nan 8.230 nan 0.000 0.450 77 E N -0.491 119.715 120.200 0.010 0.000 2.513 77 E HA -0.229 4.116 4.350 -0.009 0.000 0.257 77 E C 0.113 176.743 176.600 0.050 0.000 1.098 77 E CA 0.217 56.638 56.400 0.035 0.000 0.752 77 E CB -1.407 28.337 29.700 0.073 0.000 1.324 77 E HN 0.507 nan 8.360 nan 0.000 0.403 78 M N 0.724 120.268 119.600 -0.093 0.000 2.240 78 M HA 0.117 4.591 4.480 -0.009 0.000 0.333 78 M C 0.768 177.028 176.300 -0.067 0.000 1.110 78 M CA 0.770 55.971 55.300 -0.167 0.000 1.173 78 M CB 0.535 32.877 32.600 -0.431 0.000 1.458 78 M HN -0.038 nan 8.290 nan 0.000 0.458 79 E N 0.758 120.948 120.200 -0.015 0.000 2.299 79 E HA 0.230 4.575 4.350 -0.009 0.000 0.265 79 E C -1.465 175.131 176.600 -0.006 0.000 0.911 79 E CA -0.783 55.617 56.400 0.001 0.000 0.789 79 E CB 1.398 31.121 29.700 0.038 0.000 1.246 79 E HN 0.512 nan 8.360 nan 0.000 0.427 80 D N 1.407 121.807 120.400 -0.001 0.000 2.525 80 D HA -0.089 4.546 4.640 -0.009 0.000 0.235 80 D C 0.043 176.357 176.300 0.023 0.000 1.137 80 D CA 0.921 54.926 54.000 0.008 0.000 0.868 80 D CB 0.412 41.220 40.800 0.014 0.000 1.180 80 D HN 0.314 nan 8.370 nan 0.000 0.465 81 E N 0.384 120.601 120.200 0.028 0.000 3.286 81 E HA -0.209 4.136 4.350 -0.009 0.000 0.292 81 E C -0.501 176.133 176.600 0.057 0.000 0.928 81 E CA 0.673 57.098 56.400 0.041 0.000 0.982 81 E CB -1.340 28.383 29.700 0.038 0.000 1.500 81 E HN 0.589 nan 8.360 nan 0.000 0.441 82 D N 0.344 120.778 120.400 0.057 0.000 2.360 82 D HA 0.233 4.868 4.640 -0.009 0.000 0.242 82 D C 0.168 176.539 176.300 0.118 0.000 1.184 82 D CA 0.469 54.539 54.000 0.117 0.000 0.930 82 D CB 0.699 41.572 40.800 0.121 0.000 1.161 82 D HN -0.161 nan 8.370 nan 0.000 0.447 83 T N 1.190 115.860 114.554 0.194 0.000 2.797 83 T HA 0.509 4.854 4.350 -0.009 0.000 0.279 83 T C 0.269 175.113 174.700 0.240 0.000 0.991 83 T CA -0.493 61.702 62.100 0.160 0.000 0.979 83 T CB 0.739 69.675 68.868 0.114 0.000 0.943 83 T HN 0.131 nan 8.240 nan 0.000 0.444 84 I N 2.971 123.634 120.570 0.156 0.000 2.353 84 I HA 0.281 4.446 4.170 -0.009 0.000 0.293 84 I C -0.003 176.167 176.117 0.089 0.000 0.992 84 I CA -0.717 60.690 61.300 0.178 0.000 1.268 84 I CB 1.130 39.180 38.000 0.083 0.000 1.387 84 I HN 0.503 nan 8.210 nan 0.000 0.478 85 D N 6.009 126.460 120.400 0.086 0.000 2.210 85 D HA 0.348 4.982 4.640 -0.009 0.000 0.249 85 D C -0.612 175.578 176.300 -0.183 0.000 1.078 85 D CA -0.164 53.784 54.000 -0.087 0.000 0.875 85 D CB 2.640 43.398 40.800 -0.071 0.000 1.175 85 D HN 0.052 nan 8.370 nan 0.000 0.440 86 V N 2.915 122.579 119.914 -0.416 0.000 2.495 86 V HA 0.392 4.506 4.120 -0.009 0.000 0.298 86 V C -0.671 175.076 176.094 -0.579 0.000 1.031 86 V CA -0.667 61.346 62.300 -0.477 0.000 0.871 86 V CB 1.098 32.613 31.823 -0.513 0.000 0.988 86 V HN 0.341 nan 8.190 nan 0.000 0.432 87 F N 2.257 122.098 119.950 -0.183 0.000 2.508 87 F HA 0.545 5.067 4.527 -0.009 0.000 0.325 87 F C 0.433 176.171 175.800 -0.104 0.000 1.090 87 F CA -0.657 57.282 58.000 -0.102 0.000 0.945 87 F CB 1.691 40.648 39.000 -0.072 0.000 1.156 87 F HN 0.322 nan 8.300 nan 0.000 0.463 88 Q N 2.852 122.709 119.800 0.095 0.000 2.241 88 Q HA 0.370 4.704 4.340 -0.009 0.000 0.254 88 Q C -0.603 175.436 176.000 0.066 0.000 0.917 88 Q CA -0.770 55.063 55.803 0.051 0.000 0.919 88 Q CB 2.078 30.833 28.738 0.028 0.000 1.237 88 Q HN 0.547 nan 8.270 nan 0.000 0.434 89 Q N 0.000 119.826 119.800 0.043 0.000 2.315 89 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 89 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 89 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 89 Q HN 0.000 nan 8.270 nan 0.000 0.481