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 3oq2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYGNDAMLVL ISYDVSFEDP GGQRRLRRIA KACQDYGQRV QYSVFECVVD DATA SEQUENCE PAQWAKLKHR LLSEMDKEKD CLRFYYLGAN WRNKVEHVGA KPAYDPEGPL DATA SEQUENCE IL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.144 55.300 -0.260 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 2 Y N 0.740 121.104 120.300 0.108 0.000 2.403 2 Y HA 0.207 4.826 4.550 0.115 0.000 0.323 2 Y C 0.037 175.998 175.900 0.102 0.000 1.226 2 Y CA -0.570 57.606 58.100 0.126 0.000 1.235 2 Y CB 0.966 39.547 38.460 0.203 0.000 1.248 2 Y HN -0.104 8.076 8.280 -0.167 0.000 0.489 3 G N 0.156 109.116 108.800 0.267 0.000 2.599 3 G HA2 -0.012 4.029 3.960 0.134 0.000 0.264 3 G HA3 -0.012 4.032 3.960 0.139 0.000 0.264 3 G C 0.281 175.281 174.900 0.165 0.000 1.200 3 G CA -0.902 44.297 45.100 0.166 0.000 0.896 3 G HN 0.135 8.593 8.290 0.280 0.000 0.536 4 N N -0.353 118.413 118.700 0.110 0.000 2.520 4 N HA -0.170 4.629 4.740 0.099 0.000 0.185 4 N C -0.191 175.372 175.510 0.088 0.000 1.068 4 N CA 1.576 54.680 53.050 0.090 0.000 0.911 4 N CB -0.031 38.489 38.487 0.056 0.000 0.961 4 N HN 0.325 8.759 8.380 0.090 0.000 0.446 5 D N -2.763 117.690 120.400 0.087 0.000 2.340 5 D HA -0.015 4.662 4.640 0.061 0.000 0.217 5 D C -1.087 175.258 176.300 0.076 0.000 1.081 5 D CA -0.722 53.319 54.000 0.069 0.000 0.842 5 D CB -1.360 39.470 40.800 0.050 0.000 0.934 5 D HN -0.152 8.227 8.370 0.090 0.045 0.511 6 A N 0.092 122.982 122.820 0.117 0.000 2.425 6 A HA -0.036 4.433 4.320 0.017 -0.139 0.249 6 A C -0.289 177.368 177.584 0.120 0.000 1.084 6 A CA 0.556 52.641 52.037 0.081 0.000 0.781 6 A CB 0.248 19.310 19.000 0.104 0.000 1.019 6 A HN -0.541 7.540 8.150 0.149 0.158 0.490 7 M N 1.946 121.512 119.600 -0.057 0.000 2.667 7 M HA 0.700 5.179 4.480 -0.002 0.000 0.286 7 M C -2.209 173.832 176.300 -0.432 0.000 1.270 7 M CA -1.101 54.168 55.300 -0.051 0.000 0.826 7 M CB 2.389 34.969 32.600 -0.033 0.000 1.743 7 M HN -0.036 nan 8.290 nan 0.000 0.460 8 L N 1.192 122.148 121.223 -0.446 0.000 2.295 8 L HA 0.670 4.742 4.340 -0.772 -0.195 0.285 8 L C -1.686 174.948 176.870 -0.393 0.000 1.035 8 L CA -0.993 53.455 54.840 -0.653 0.000 0.806 8 L CB 2.204 43.714 42.059 -0.915 0.000 1.214 8 L HN -0.030 8.111 8.230 -0.148 0.000 0.426 9 V N 5.713 125.346 119.914 -0.469 0.000 2.417 9 V HA 0.530 4.588 4.120 -0.406 -0.182 0.291 9 V C -1.679 174.264 176.094 -0.251 0.000 1.024 9 V CA -1.726 60.294 62.300 -0.467 0.000 0.861 9 V CB 2.003 33.287 31.823 -0.898 0.000 0.985 9 V HN 0.588 8.474 8.190 -0.506 0.000 0.436 10 L N 8.300 129.454 121.223 -0.115 0.000 2.265 10 L HA 0.574 5.067 4.340 -0.001 -0.154 0.288 10 L C -1.972 174.994 176.870 0.160 0.000 1.058 10 L CA -1.532 53.316 54.840 0.015 0.000 0.809 10 L CB 1.268 43.325 42.059 -0.004 0.000 1.179 10 L HN 0.157 8.323 8.230 -0.106 0.000 0.429 11 I N 7.332 128.030 120.570 0.212 0.000 2.382 11 I HA 0.411 4.954 4.170 0.338 -0.170 0.286 11 I C -1.444 174.843 176.117 0.284 0.000 1.002 11 I CA -1.084 60.410 61.300 0.324 0.000 1.135 11 I CB 2.008 40.259 38.000 0.419 0.000 1.288 11 I HN 0.871 9.197 8.210 0.193 0.000 0.448 12 S N 6.667 122.504 115.700 0.227 0.000 2.420 12 S HA 0.319 4.875 4.470 0.143 0.000 0.313 12 S C 0.068 174.789 174.600 0.202 0.000 1.079 12 S CA -0.923 57.383 58.200 0.176 0.000 1.104 12 S CB 1.001 64.306 63.200 0.175 0.000 0.969 12 S HN 0.391 8.828 8.310 0.211 0.000 0.471 13 Y N 11.320 131.664 120.300 0.074 0.000 2.593 13 Y HA 0.370 4.919 4.550 -0.002 0.000 0.331 13 Y C -2.494 173.396 175.900 -0.017 0.000 0.986 13 Y CA -2.717 55.413 58.100 0.049 0.000 1.262 13 Y CB 0.505 39.067 38.460 0.170 0.000 1.098 13 Y HN 0.316 nan 8.280 nan 0.000 0.506 14 D N 5.557 125.886 120.400 -0.118 0.000 2.483 14 D HA -0.028 4.467 4.640 -0.241 0.000 0.220 14 D C 0.450 176.461 176.300 -0.481 0.000 1.173 14 D CA 0.313 54.164 54.000 -0.248 0.000 0.964 14 D CB -0.110 40.617 40.800 -0.123 0.000 1.046 14 D HN 0.035 8.409 8.370 0.007 0.000 0.517 15 V N 4.010 123.455 119.914 -0.782 0.000 2.472 15 V HA 0.478 4.597 4.120 -0.002 0.000 0.290 15 V C -0.282 175.314 176.094 -0.830 0.000 1.037 15 V CA -0.528 61.205 62.300 -0.945 0.000 0.908 15 V CB 1.582 32.642 31.823 -1.271 0.000 0.985 15 V HN 0.333 nan 8.190 nan 0.000 0.454 16 S N 6.155 121.537 115.700 -0.529 0.000 2.489 16 S HA 0.392 4.861 4.470 -0.002 0.000 0.277 16 S C 0.528 174.960 174.600 -0.281 0.000 1.230 16 S CA -0.442 57.533 58.200 -0.376 0.000 1.053 16 S CB 0.339 63.439 63.200 -0.166 0.000 0.955 16 S HN 0.290 nan 8.310 nan 0.000 0.488 17 F N 5.317 125.254 119.950 -0.022 0.000 2.730 17 F HA 0.509 5.041 4.527 0.008 0.000 0.295 17 F C 1.506 177.307 175.800 0.003 0.000 1.143 17 F CA -1.772 56.229 58.000 0.002 0.000 1.367 17 F CB -0.762 38.248 39.000 0.017 0.000 0.970 17 F HN 0.582 nan 8.300 nan 0.000 0.514 18 E N 0.535 120.807 120.200 0.120 0.000 2.153 18 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 18 E C -0.022 176.624 176.600 0.076 0.000 0.988 18 E CA 1.315 57.759 56.400 0.074 0.000 0.811 18 E CB -0.021 29.698 29.700 0.031 0.000 0.746 18 E HN 0.469 nan 8.360 nan 0.000 0.466 19 D N -2.658 117.797 120.400 0.091 0.000 2.596 19 D HA 0.151 4.790 4.640 -0.002 0.000 0.262 19 D C -1.944 174.416 176.300 0.101 0.000 1.210 19 D CA -2.181 51.865 54.000 0.077 0.000 0.873 19 D CB 0.177 41.009 40.800 0.053 0.000 1.408 19 D HN -0.542 nan 8.370 nan 0.000 0.441 20 P HA -0.122 nan 4.420 nan 0.000 0.221 20 P C 0.887 178.245 177.300 0.097 0.000 1.145 20 P CA 1.032 64.178 63.100 0.077 0.000 0.795 20 P CB 0.308 32.038 31.700 0.050 0.000 0.775 21 G N -2.671 106.183 108.800 0.091 0.000 2.442 21 G HA2 -0.329 3.680 3.960 0.082 0.000 0.219 21 G HA3 -0.329 3.678 3.960 0.078 0.000 0.219 21 G C 1.064 176.043 174.900 0.132 0.000 1.141 21 G CA 1.593 46.748 45.100 0.092 0.000 0.763 21 G HN -0.502 7.916 8.290 0.079 -0.081 0.554 22 G N 0.319 109.223 108.800 0.173 0.000 2.491 22 G HA2 -0.425 3.616 3.960 0.135 0.000 0.218 22 G HA3 -0.425 3.931 3.960 0.300 -0.215 0.218 22 G C 1.239 176.348 174.900 0.347 0.000 1.180 22 G CA 1.989 47.229 45.100 0.233 0.000 0.774 22 G HN -0.303 8.075 8.290 0.169 0.013 0.562 23 Q N 1.319 121.326 119.800 0.345 0.000 2.167 23 Q HA -0.238 4.313 4.340 0.352 0.000 0.202 23 Q C 1.536 177.642 176.000 0.177 0.000 0.970 23 Q CA 2.503 58.457 55.803 0.252 0.000 0.855 23 Q CB -0.606 28.185 28.738 0.089 0.000 0.911 23 Q HN -0.419 8.031 8.270 0.299 0.000 0.438 24 R N -2.253 118.332 120.500 0.142 0.000 2.073 24 R HA -0.182 4.212 4.340 0.090 0.000 0.234 24 R C 2.177 178.545 176.300 0.113 0.000 1.134 24 R CA 2.245 58.408 56.100 0.104 0.000 0.952 24 R CB -0.470 29.878 30.300 0.081 0.000 0.850 24 R HN -0.764 7.590 8.270 0.140 0.000 0.433 25 R N -1.406 119.182 120.500 0.147 0.000 2.081 25 R HA -0.309 4.094 4.340 0.104 0.000 0.235 25 R C 2.353 178.787 176.300 0.223 0.000 1.131 25 R CA 3.297 59.497 56.100 0.166 0.000 0.960 25 R CB -0.185 30.248 30.300 0.221 0.000 0.856 25 R HN -0.155 8.209 8.270 0.158 0.000 0.436 26 L N 0.470 121.877 121.223 0.305 0.000 2.046 26 L HA -0.252 4.387 4.340 0.499 0.000 0.208 26 L C 2.267 179.218 176.870 0.135 0.000 1.077 26 L CA 2.771 57.801 54.840 0.316 0.000 0.747 26 L CB -0.744 41.464 42.059 0.248 0.000 0.896 26 L HN -0.194 8.209 8.230 0.289 0.000 0.432 27 R N -0.084 120.475 120.500 0.099 0.000 2.091 27 R HA -0.262 4.077 4.340 -0.002 0.000 0.238 27 R C 2.169 178.474 176.300 0.009 0.000 1.136 27 R CA 2.190 58.321 56.100 0.052 0.000 0.959 27 R CB -0.471 29.867 30.300 0.063 0.000 0.856 27 R HN 0.485 nan 8.270 nan 0.000 0.437 28 R N -1.965 118.539 120.500 0.006 0.000 2.075 28 R HA -0.264 4.058 4.340 -0.030 0.000 0.232 28 R C 2.002 178.239 176.300 -0.105 0.000 1.126 28 R CA 2.752 58.831 56.100 -0.035 0.000 0.963 28 R CB 0.182 30.469 30.300 -0.023 0.000 0.858 28 R HN -0.427 7.862 8.270 0.033 0.000 0.435 29 I N -0.680 119.800 120.570 -0.150 0.000 2.252 29 I HA -0.454 3.537 4.170 -0.298 0.000 0.245 29 I C 1.486 177.315 176.117 -0.480 0.000 1.102 29 I CA 3.738 64.846 61.300 -0.319 0.000 1.385 29 I CB -0.124 37.602 38.000 -0.456 0.000 1.064 29 I HN -0.163 7.991 8.210 -0.093 0.000 0.414 30 A N 0.704 123.294 122.820 -0.385 0.000 1.902 30 A HA -0.366 3.403 4.320 -0.919 0.000 0.217 30 A C 1.768 179.218 177.584 -0.224 0.000 1.181 30 A CA 2.867 54.667 52.037 -0.395 0.000 0.623 30 A CB -0.968 18.037 19.000 0.009 0.000 0.818 30 A HN -0.180 7.851 8.150 -0.198 0.000 0.443 31 K N -1.358 118.964 120.400 -0.129 0.000 2.097 31 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 31 K C 2.146 178.693 176.600 -0.087 0.000 1.049 31 K CA 0.790 57.031 56.287 -0.076 0.000 0.933 31 K CB 0.043 32.518 32.500 -0.042 0.000 0.717 31 K HN -0.205 nan 8.250 nan 0.000 0.442 32 A N -1.592 121.159 122.820 -0.116 0.000 1.930 32 A HA -0.180 4.125 4.320 -0.025 0.000 0.217 32 A C 1.513 179.089 177.584 -0.013 0.000 1.175 32 A CA 2.256 54.256 52.037 -0.062 0.000 0.627 32 A CB -0.119 18.831 19.000 -0.083 0.000 0.815 32 A HN -0.385 7.675 8.150 -0.151 0.000 0.443 33 C N -1.900 117.319 119.300 -0.135 0.000 2.464 33 C HA -0.150 4.367 4.460 0.095 0.000 0.278 33 C C 2.876 177.886 174.990 0.033 0.000 1.375 33 C CA 1.067 60.051 59.018 -0.056 0.000 1.761 33 C CB -1.068 26.466 27.740 -0.343 0.000 1.944 33 C HN -0.199 7.869 8.230 -0.270 0.000 0.509 34 Q N 1.851 121.634 119.800 -0.028 0.000 2.181 34 Q HA -0.200 4.139 4.340 -0.002 0.000 0.205 34 Q C 1.588 177.566 176.000 -0.036 0.000 0.980 34 Q CA 1.966 57.773 55.803 0.007 0.000 0.862 34 Q CB -0.854 27.886 28.738 0.003 0.000 0.905 34 Q HN 0.518 nan 8.270 nan 0.000 0.429 35 D N -0.549 119.759 120.400 -0.153 0.000 2.310 35 D HA -0.066 4.442 4.640 -0.221 0.000 0.212 35 D C 0.462 176.505 176.300 -0.428 0.000 0.965 35 D CA 1.619 55.411 54.000 -0.347 0.000 0.879 35 D CB 0.071 40.520 40.800 -0.585 0.000 0.921 35 D HN 0.259 8.522 8.370 -0.149 0.017 0.510 36 Y N -2.817 117.502 120.300 0.032 0.000 2.481 36 Y HA 0.098 4.681 4.550 0.054 0.000 0.247 36 Y C -0.806 175.099 175.900 0.009 0.000 1.151 36 Y CA -0.290 57.826 58.100 0.027 0.000 1.238 36 Y CB 1.318 39.779 38.460 0.001 0.000 1.179 36 Y HN -0.383 7.857 8.280 0.028 0.057 0.524 37 G N -2.224 106.656 108.800 0.133 0.000 2.593 37 G HA2 0.182 4.203 3.960 0.102 0.000 0.103 37 G HA3 0.182 4.422 3.960 0.069 -0.239 0.103 37 G C -2.449 172.513 174.900 0.103 0.000 1.103 37 G CA 0.712 45.871 45.100 0.098 0.000 1.109 37 G HN -0.853 7.500 8.290 0.104 0.000 0.516 38 Q N -1.211 118.652 119.800 0.104 0.000 2.456 38 Q HA 0.320 4.734 4.340 0.123 0.000 0.284 38 Q C -2.281 173.790 176.000 0.118 0.000 1.061 38 Q CA -1.498 54.373 55.803 0.114 0.000 0.799 38 Q CB 3.619 32.417 28.738 0.100 0.000 1.445 38 Q HN -0.118 8.207 8.270 0.092 0.000 0.411 39 R N 3.424 123.978 120.500 0.090 0.000 2.215 39 R HA 0.176 4.571 4.340 -0.091 -0.110 0.336 39 R C -0.060 176.225 176.300 -0.026 0.000 0.996 39 R CA -0.347 55.720 56.100 -0.054 0.000 0.847 39 R CB 0.313 30.465 30.300 -0.248 0.000 1.127 39 R HN 0.580 8.918 8.270 0.114 0.000 0.465 40 V N 0.963 120.831 119.914 -0.077 0.000 3.471 40 V HA 0.226 4.392 4.120 0.076 0.000 0.258 40 V C -0.551 175.547 176.094 0.006 0.000 1.192 40 V CA -0.055 62.251 62.300 0.009 0.000 1.116 40 V CB 0.904 32.737 31.823 0.017 0.000 0.792 40 V HN 0.230 8.327 8.190 -0.154 0.000 0.459 41 Q N -3.149 116.594 119.800 -0.095 0.000 2.615 41 Q HA 0.170 4.557 4.340 0.078 0.000 0.298 41 Q C 0.753 176.699 176.000 -0.089 0.000 1.023 41 Q CA -1.435 54.354 55.803 -0.023 0.000 0.768 41 Q CB 3.300 32.017 28.738 -0.035 0.000 1.500 41 Q HN -0.805 7.329 8.270 -0.227 0.000 0.441 42 Y N 3.305 123.568 120.300 -0.062 0.000 2.139 42 Y HA -0.385 4.138 4.550 -0.045 0.000 0.282 42 Y C -0.456 175.336 175.900 -0.180 0.000 1.179 42 Y CA 2.835 60.905 58.100 -0.049 0.000 1.161 42 Y CB 0.483 38.994 38.460 0.085 0.000 0.970 42 Y HN 0.486 8.922 8.280 0.261 0.000 0.511 43 S N -5.515 110.059 115.700 -0.211 0.000 2.835 43 S HA 0.103 4.320 4.470 -0.422 0.000 0.248 43 S C -1.793 172.580 174.600 -0.378 0.000 1.070 43 S CA -1.098 56.931 58.200 -0.285 0.000 1.090 43 S CB -0.382 62.810 63.200 -0.012 0.000 0.978 43 S HN -0.141 8.126 8.310 -0.068 0.002 0.510 44 V N 1.642 121.142 119.914 -0.689 0.000 2.531 44 V HA 0.650 4.832 4.120 -0.227 -0.198 0.301 44 V C -2.066 173.622 176.094 -0.676 0.000 1.034 44 V CA -1.117 60.913 62.300 -0.450 0.000 0.865 44 V CB 3.249 34.954 31.823 -0.197 0.000 0.995 44 V HN -0.724 6.910 8.190 -0.751 0.106 0.424 45 F N 5.830 125.793 119.950 0.021 0.000 2.551 45 F HA 0.522 5.167 4.527 -0.009 -0.123 0.316 45 F C -1.156 174.640 175.800 -0.007 0.000 1.089 45 F CA -1.931 56.072 58.000 0.005 0.000 0.915 45 F CB 4.254 43.264 39.000 0.017 0.000 1.186 45 F HN 0.682 9.054 8.300 0.120 0.000 0.456 46 E N 1.082 121.366 120.200 0.140 0.000 2.166 46 E HA 0.611 5.094 4.350 -0.021 -0.146 0.275 46 E C -0.902 175.696 176.600 -0.002 0.000 0.941 46 E CA -0.994 55.414 56.400 0.014 0.000 0.784 46 E CB 2.962 32.640 29.700 -0.037 0.000 1.115 46 E HN 0.604 9.050 8.360 0.143 0.000 0.399 47 C N 4.036 123.272 119.300 -0.107 0.000 2.397 47 C HA 0.224 4.840 4.460 -0.004 -0.159 0.325 47 C C -1.470 173.326 174.990 -0.325 0.000 1.201 47 C CA -0.820 58.135 59.018 -0.104 0.000 1.377 47 C CB 2.633 30.353 27.740 -0.033 0.000 2.038 47 C HN 0.676 8.804 8.230 -0.170 0.000 0.457 48 V N 7.205 126.911 119.914 -0.346 0.000 2.364 48 V HA 0.698 4.594 4.120 -0.746 -0.223 0.272 48 V C -1.266 174.621 176.094 -0.344 0.000 1.036 48 V CA -0.439 61.495 62.300 -0.610 0.000 0.880 48 V CB 0.413 31.620 31.823 -1.027 0.000 0.991 48 V HN 0.424 8.495 8.190 -0.199 0.000 0.460 49 V N 0.608 120.318 119.914 -0.340 0.000 2.932 49 V HA 0.711 4.880 4.120 -0.166 -0.149 0.307 49 V C -0.989 175.031 176.094 -0.123 0.000 1.147 49 V CA -3.383 58.784 62.300 -0.221 0.000 0.951 49 V CB 3.531 35.202 31.823 -0.255 0.000 1.031 49 V HN 0.338 8.289 8.190 -0.398 0.000 0.426 50 D N 1.986 122.367 120.400 -0.032 0.000 2.411 50 D HA 0.500 5.288 4.640 0.002 -0.147 0.251 50 D C -0.422 175.897 176.300 0.033 0.000 1.201 50 D CA -2.686 51.321 54.000 0.011 0.000 0.996 50 D CB -0.756 40.072 40.800 0.046 0.000 1.101 50 D HN 0.065 8.751 8.370 -0.009 -0.321 0.504 51 P HA -0.253 4.230 4.420 0.105 0.000 0.215 51 P C 2.068 179.401 177.300 0.055 0.000 1.157 51 P CA 2.348 65.487 63.100 0.065 0.000 0.874 51 P CB -0.299 31.420 31.700 0.033 0.000 0.790 52 A N -1.393 121.440 122.820 0.022 0.000 1.930 52 A HA -0.060 4.258 4.320 -0.002 0.000 0.217 52 A C 1.801 179.373 177.584 -0.021 0.000 1.175 52 A CA 1.710 53.744 52.037 -0.005 0.000 0.627 52 A CB -0.465 18.535 19.000 0.000 0.000 0.815 52 A HN 0.112 nan 8.150 nan 0.000 0.443 53 Q N -1.928 117.866 119.800 -0.010 0.000 2.079 53 Q HA -0.261 4.048 4.340 -0.053 0.000 0.200 53 Q C 1.556 177.496 176.000 -0.100 0.000 0.974 53 Q CA 2.256 58.016 55.803 -0.072 0.000 0.840 53 Q CB 0.533 29.197 28.738 -0.124 0.000 0.898 53 Q HN -0.365 8.245 8.270 0.007 -0.336 0.430 54 W N 0.163 121.319 121.300 -0.241 0.000 2.381 54 W HA -0.429 4.046 4.660 -0.308 0.000 0.301 54 W C 1.077 177.484 176.519 -0.186 0.000 1.205 54 W CA 2.232 59.432 57.345 -0.243 0.000 1.285 54 W CB 0.508 29.852 29.460 -0.192 0.000 1.133 54 W HN 0.091 8.355 8.180 0.141 0.000 0.521 55 A N -0.399 122.253 122.820 -0.278 0.000 1.908 55 A HA -0.468 3.551 4.320 -0.503 0.000 0.218 55 A C 2.106 179.486 177.584 -0.341 0.000 1.181 55 A CA 3.362 55.182 52.037 -0.362 0.000 0.627 55 A CB -1.507 17.385 19.000 -0.180 0.000 0.818 55 A HN -0.117 7.975 8.150 -0.096 0.000 0.445 56 K N -0.893 119.366 120.400 -0.235 0.000 2.057 56 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 56 K C 1.606 178.092 176.600 -0.189 0.000 1.050 56 K CA 1.496 57.680 56.287 -0.173 0.000 0.935 56 K CB -0.197 32.244 32.500 -0.099 0.000 0.715 56 K HN -0.219 nan 8.250 nan 0.000 0.439 57 L N -1.127 119.938 121.223 -0.263 0.000 2.056 57 L HA -0.248 4.012 4.340 -0.133 0.000 0.207 57 L C 1.120 177.735 176.870 -0.426 0.000 1.078 57 L CA 1.860 56.549 54.840 -0.251 0.000 0.749 57 L CB 0.301 42.245 42.059 -0.193 0.000 0.901 57 L HN -0.273 7.791 8.230 -0.277 0.000 0.433 58 K N -1.220 118.656 120.400 -0.874 0.000 2.057 58 K HA -0.529 3.190 4.320 -1.001 0.000 0.207 58 K C 1.613 177.942 176.600 -0.453 0.000 1.049 58 K CA 3.935 59.609 56.287 -1.022 0.000 0.931 58 K CB -0.222 31.300 32.500 -1.630 0.000 0.714 58 K HN 0.106 7.720 8.250 -1.059 0.000 0.440 59 H N 0.730 119.552 119.070 -0.414 0.000 2.353 59 H HA -0.236 4.191 4.556 -0.215 0.000 0.300 59 H C 2.522 177.743 175.328 -0.179 0.000 1.090 59 H CA 3.459 59.360 56.048 -0.244 0.000 1.327 59 H CB 0.479 30.119 29.762 -0.203 0.000 1.383 59 H HN -0.376 7.745 8.280 -0.264 0.000 0.508 60 R N 1.023 121.479 120.500 -0.073 0.000 2.073 60 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 60 R C 2.770 178.982 176.300 -0.147 0.000 1.134 60 R CA 1.175 57.226 56.100 -0.081 0.000 0.952 60 R CB -0.975 29.294 30.300 -0.052 0.000 0.850 60 R HN 0.367 nan 8.270 nan 0.000 0.433 61 L N -0.718 120.404 121.223 -0.167 0.000 2.046 61 L HA -0.489 3.734 4.340 -0.195 0.000 0.208 61 L C 2.004 178.784 176.870 -0.150 0.000 1.077 61 L CA 2.478 57.220 54.840 -0.163 0.000 0.747 61 L CB -0.073 41.931 42.059 -0.091 0.000 0.896 61 L HN -0.210 7.909 8.230 -0.184 0.000 0.432 62 L N -3.445 117.695 121.223 -0.138 0.000 2.131 62 L HA -0.334 3.964 4.340 -0.069 0.000 0.210 62 L C 2.211 178.983 176.870 -0.163 0.000 1.092 62 L CA 2.562 57.328 54.840 -0.123 0.000 0.759 62 L CB -0.446 41.533 42.059 -0.132 0.000 0.903 62 L HN -0.139 7.994 8.230 -0.162 0.000 0.435 63 S N -2.120 113.447 115.700 -0.222 0.000 2.436 63 S HA -0.195 4.169 4.470 -0.177 0.000 0.228 63 S C 1.595 176.130 174.600 -0.109 0.000 1.014 63 S CA 2.604 60.693 58.200 -0.185 0.000 0.950 63 S CB -0.283 62.786 63.200 -0.218 0.000 0.784 63 S HN -0.501 7.543 8.310 -0.255 0.112 0.504 64 E N 0.071 120.204 120.200 -0.111 0.000 2.230 64 E HA 0.086 4.404 4.350 -0.055 0.000 0.192 64 E C 0.469 177.038 176.600 -0.050 0.000 0.987 64 E CA 0.790 57.142 56.400 -0.080 0.000 0.841 64 E CB 0.749 30.387 29.700 -0.104 0.000 0.783 64 E HN -0.580 7.603 8.360 -0.135 0.096 0.481 65 M N -3.007 116.550 119.600 -0.073 0.000 2.198 65 M HA -0.048 4.488 4.480 0.094 0.000 0.315 65 M C -0.776 175.548 176.300 0.041 0.000 1.134 65 M CA 0.641 55.951 55.300 0.016 0.000 1.171 65 M CB 1.417 34.017 32.600 -0.001 0.000 1.413 65 M HN -0.790 7.434 8.290 -0.109 0.000 0.467 66 D N 1.525 121.975 120.400 0.083 0.000 2.373 66 D HA 0.124 4.778 4.640 0.024 0.000 0.227 66 D C -0.542 175.777 176.300 0.032 0.000 1.091 66 D CA -0.715 53.310 54.000 0.042 0.000 0.840 66 D CB 1.276 42.099 40.800 0.039 0.000 1.060 66 D HN -0.116 8.655 8.370 0.135 -0.320 0.502 67 K N 4.161 124.568 120.400 0.012 0.000 2.365 67 K HA -0.120 4.206 4.320 0.010 0.000 0.199 67 K C 1.420 178.019 176.600 -0.001 0.000 1.045 67 K CA 1.695 57.985 56.287 0.004 0.000 0.962 67 K CB -0.269 32.227 32.500 -0.007 0.000 0.759 67 K HN 0.358 8.611 8.250 0.004 0.000 0.469 68 E N 0.547 120.746 120.200 -0.001 0.000 2.122 68 E HA -0.055 4.294 4.350 -0.002 0.000 0.190 68 E C 1.309 177.901 176.600 -0.012 0.000 0.977 68 E CA 1.217 57.613 56.400 -0.006 0.000 0.820 68 E CB 0.067 29.765 29.700 -0.004 0.000 0.770 68 E HN 0.043 nan 8.360 nan 0.000 0.462 69 K N -0.055 120.339 120.400 -0.011 0.000 2.308 69 K HA 0.103 4.422 4.320 -0.002 0.000 0.197 69 K C -0.142 176.425 176.600 -0.054 0.000 1.049 69 K CA 0.406 56.676 56.287 -0.029 0.000 0.991 69 K CB 0.521 33.007 32.500 -0.023 0.000 0.836 69 K HN 0.054 nan 8.250 nan 0.000 0.500 70 D N -0.235 120.148 120.400 -0.029 0.000 2.414 70 D HA 0.276 4.915 4.640 -0.002 0.000 0.241 70 D C -0.413 175.885 176.300 -0.003 0.000 1.008 70 D CA -0.640 53.335 54.000 -0.042 0.000 1.001 70 D CB 1.591 42.440 40.800 0.081 0.000 1.277 70 D HN -0.286 nan 8.370 nan 0.000 0.538 71 C N -0.315 118.984 119.300 -0.001 0.000 2.797 71 C HA 0.509 4.968 4.460 -0.002 0.000 0.306 71 C C -0.367 174.658 174.990 0.060 0.000 1.207 71 C CA -1.059 57.960 59.018 0.002 0.000 1.507 71 C CB 0.808 28.523 27.740 -0.043 0.000 2.028 71 C HN 0.040 nan 8.230 nan 0.000 0.475 72 L N 2.145 123.330 121.223 -0.064 0.000 2.362 72 L HA 0.663 4.971 4.340 -0.054 0.000 0.275 72 L C -0.496 176.083 176.870 -0.486 0.000 0.998 72 L CA -0.198 54.508 54.840 -0.224 0.000 0.820 72 L CB 2.192 44.029 42.059 -0.368 0.000 1.270 72 L HN 0.270 nan 8.230 nan 0.000 0.415 73 R N 1.779 122.018 120.500 -0.435 0.000 2.534 73 R HA 0.339 4.324 4.340 -0.591 0.000 0.301 73 R C -1.815 174.166 176.300 -0.531 0.000 0.961 73 R CA -1.061 54.742 56.100 -0.495 0.000 0.871 73 R CB 2.596 32.758 30.300 -0.229 0.000 1.170 73 R HN 0.237 8.358 8.270 -0.248 0.000 0.446 74 F N 1.724 121.495 119.950 -0.299 0.000 2.444 74 F HA 0.544 5.066 4.527 -0.259 -0.150 0.342 74 F C 0.020 175.347 175.800 -0.789 0.000 1.121 74 F CA -2.225 55.517 58.000 -0.431 0.000 0.997 74 F CB 1.801 40.558 39.000 -0.406 0.000 1.130 74 F HN 0.233 8.218 8.300 -0.525 0.000 0.454 75 Y N 2.676 122.787 120.300 -0.315 0.000 2.328 75 Y HA 0.189 4.625 4.550 -0.189 0.000 0.333 75 Y C -1.386 174.288 175.900 -0.377 0.000 0.958 75 Y CA -1.494 56.450 58.100 -0.258 0.000 1.167 75 Y CB 1.968 40.362 38.460 -0.110 0.000 1.151 75 Y HN 0.540 8.807 8.280 -0.021 0.000 0.470 76 Y N 3.337 123.673 120.300 0.059 0.000 2.594 76 Y HA 0.116 4.589 4.550 -0.129 0.000 0.342 76 Y C 0.010 175.914 175.900 0.007 0.000 1.010 76 Y CA -0.485 57.588 58.100 -0.044 0.000 1.270 76 Y CB -1.094 37.326 38.460 -0.067 0.000 1.125 76 Y HN 0.591 8.907 8.280 0.060 0.000 0.513 77 L N 1.966 123.252 121.223 0.105 0.000 2.554 77 L HA 0.002 4.425 4.340 0.138 0.000 0.226 77 L C 0.388 177.359 176.870 0.168 0.000 1.137 77 L CA 0.163 55.085 54.840 0.135 0.000 0.863 77 L CB -0.550 41.593 42.059 0.140 0.000 0.985 77 L HN -0.207 8.044 8.230 0.034 0.000 0.451 78 G N -2.679 106.206 108.800 0.141 0.000 2.741 78 G HA2 -0.366 3.649 3.960 0.092 0.000 0.222 78 G HA3 -0.366 3.666 3.960 0.120 0.000 0.222 78 G C -0.329 174.718 174.900 0.245 0.000 1.364 78 G CA -0.375 44.807 45.100 0.137 0.000 0.866 78 G HN -0.881 7.433 8.290 0.112 0.043 0.555 79 A N -0.149 122.780 122.820 0.181 0.000 2.066 79 A HA -0.028 4.686 4.320 0.348 -0.185 0.218 79 A C 0.421 178.052 177.584 0.078 0.000 1.157 79 A CA 1.795 53.957 52.037 0.208 0.000 0.670 79 A CB 0.277 19.336 19.000 0.098 0.000 0.804 79 A HN 0.225 8.445 8.150 0.116 0.000 0.453 80 N N -2.506 116.214 118.700 0.033 0.000 2.453 80 N HA 0.208 4.785 4.740 -0.272 0.000 0.270 80 N C 0.616 176.072 175.510 -0.089 0.000 1.195 80 N CA -0.698 52.281 53.050 -0.120 0.000 0.902 80 N CB -0.734 37.711 38.487 -0.070 0.000 1.186 80 N HN 0.005 8.400 8.380 0.079 0.032 0.510 81 W N -0.285 121.008 121.300 -0.012 0.000 2.331 81 W HA -0.282 4.374 4.660 -0.006 0.000 0.291 81 W C 0.876 177.396 176.519 0.001 0.000 1.214 81 W CA 2.897 60.235 57.345 -0.011 0.000 1.228 81 W CB -1.312 28.130 29.460 -0.031 0.000 1.135 81 W HN -0.746 7.557 8.180 0.319 0.068 0.537 82 R N -0.494 119.594 120.500 -0.686 0.000 2.152 82 R HA -0.410 3.809 4.340 -0.203 0.000 0.232 82 R C 1.854 178.069 176.300 -0.141 0.000 1.117 82 R CA 2.900 58.762 56.100 -0.397 0.000 0.981 82 R CB -0.647 29.341 30.300 -0.520 0.000 0.870 82 R HN -0.023 7.537 8.270 -1.145 0.023 0.451 83 N N -3.263 115.359 118.700 -0.130 0.000 2.383 83 N HA -0.003 4.706 4.740 -0.051 0.000 0.192 83 N C -0.009 175.498 175.510 -0.007 0.000 1.141 83 N CA 0.972 53.988 53.050 -0.058 0.000 0.851 83 N CB 0.152 38.601 38.487 -0.064 0.000 0.976 83 N HN -0.400 7.856 8.380 -0.173 0.020 0.465 84 K N -2.413 118.003 120.400 0.027 0.000 2.564 84 K HA 0.177 4.520 4.320 0.040 0.000 0.201 84 K C -1.502 175.144 176.600 0.077 0.000 1.086 84 K CA 0.128 56.448 56.287 0.056 0.000 1.062 84 K CB 1.201 33.746 32.500 0.075 0.000 0.849 84 K HN -0.167 7.921 8.250 0.034 0.183 0.529 85 V N 0.384 120.351 119.914 0.088 0.000 2.709 85 V HA 0.185 4.353 4.120 0.079 0.000 0.308 85 V C -1.866 174.279 176.094 0.085 0.000 1.062 85 V CA -0.933 61.427 62.300 0.100 0.000 0.901 85 V CB 1.930 33.852 31.823 0.164 0.000 1.003 85 V HN -0.587 7.649 8.190 0.077 0.000 0.425 86 E N 4.917 125.162 120.200 0.075 0.000 2.275 86 E HA 0.249 4.653 4.350 0.090 0.000 0.270 86 E C -1.703 174.956 176.600 0.098 0.000 0.882 86 E CA -1.017 55.430 56.400 0.077 0.000 0.758 86 E CB 2.138 31.863 29.700 0.041 0.000 1.195 86 E HN 0.001 8.398 8.360 0.063 0.000 0.419 87 H N 5.704 124.789 119.070 0.024 0.000 2.495 87 H HA 0.361 4.928 4.556 0.018 0.000 0.348 87 H C -1.028 174.310 175.328 0.016 0.000 1.113 87 H CA -0.342 55.719 56.048 0.022 0.000 1.195 87 H CB 1.075 30.856 29.762 0.031 0.000 1.521 87 H HN 0.262 8.664 8.280 0.203 0.000 0.509 88 V N 6.388 126.080 119.914 -0.370 0.000 2.638 88 V HA 0.140 4.250 4.120 -0.017 0.000 0.306 88 V C -0.791 175.140 176.094 -0.273 0.000 1.052 88 V CA -0.139 62.056 62.300 -0.175 0.000 0.885 88 V CB 1.811 33.575 31.823 -0.099 0.000 0.999 88 V HN 0.248 8.088 8.190 -0.583 0.000 0.424 89 G N 4.994 113.768 108.800 -0.044 0.000 2.472 89 G HA2 -0.166 3.808 3.960 0.022 0.000 0.205 89 G HA3 -0.166 3.763 3.960 -0.053 0.000 0.205 89 G C -0.894 174.096 174.900 0.151 0.000 1.270 89 G CA -0.916 44.187 45.100 0.005 0.000 0.974 89 G HN 0.034 8.352 8.290 0.046 0.000 0.542 90 A N -0.175 122.710 122.820 0.108 0.000 2.507 90 A HA -0.050 4.337 4.320 0.111 0.000 0.235 90 A C 0.909 178.634 177.584 0.235 0.000 1.070 90 A CA 0.437 52.553 52.037 0.133 0.000 0.768 90 A CB 0.347 19.389 19.000 0.069 0.000 1.011 90 A HN 0.254 8.435 8.150 0.053 0.000 0.502 91 K N 1.966 122.445 120.400 0.132 0.000 2.319 91 K HA 0.107 4.426 4.320 -0.002 0.000 0.265 91 K C -2.187 174.476 176.600 0.104 0.000 1.000 91 K CA -0.996 55.337 56.287 0.077 0.000 0.943 91 K CB -0.840 31.669 32.500 0.016 0.000 0.950 91 K HN 0.077 nan 8.250 nan 0.000 0.485 92 P HA -0.031 4.475 4.420 0.142 0.000 0.266 92 P C -0.255 177.095 177.300 0.083 0.000 1.195 92 P CA 0.122 63.297 63.100 0.125 0.000 0.768 92 P CB 0.650 32.433 31.700 0.138 0.000 0.838 93 A N 3.638 126.495 122.820 0.061 0.000 1.969 93 A HA -0.205 4.078 4.320 -0.062 0.000 0.218 93 A C 0.976 178.471 177.584 -0.148 0.000 1.169 93 A CA 1.586 53.578 52.037 -0.075 0.000 0.635 93 A CB -0.459 18.440 19.000 -0.168 0.000 0.810 93 A HN 0.294 8.500 8.150 0.095 0.000 0.445 94 Y N 0.094 120.428 120.300 0.056 0.000 2.383 94 Y HA 0.014 4.563 4.550 -0.002 0.000 0.344 94 Y C 0.147 176.079 175.900 0.053 0.000 0.986 94 Y CA -0.163 57.974 58.100 0.062 0.000 1.175 94 Y CB 0.046 38.553 38.460 0.078 0.000 1.152 94 Y HN -0.489 nan 8.280 nan 0.000 0.511 95 D N 3.972 124.465 120.400 0.155 0.000 2.778 95 D HA -0.064 4.575 4.640 -0.002 0.000 0.246 95 D C -2.098 174.243 176.300 0.068 0.000 1.107 95 D CA -0.580 53.483 54.000 0.105 0.000 0.732 95 D CB -1.310 39.562 40.800 0.120 0.000 1.055 95 D HN 0.308 nan 8.370 nan 0.000 0.429 96 P HA -0.171 nan 4.420 nan 0.000 0.229 96 P C 0.620 177.928 177.300 0.013 0.000 1.160 96 P CA 0.226 63.339 63.100 0.022 0.000 0.777 96 P CB 0.196 31.901 31.700 0.007 0.000 0.814 97 E N 1.023 121.234 120.200 0.019 0.000 2.086 97 E HA 0.123 4.472 4.350 -0.002 0.000 0.190 97 E C 1.602 178.211 176.600 0.015 0.000 0.975 97 E CA 0.740 57.149 56.400 0.014 0.000 0.813 97 E CB -1.477 nan 29.700 nan 0.000 0.768 97 E HN 0.345 nan 8.360 nan 0.000 0.457 98 G N 1.664 110.480 108.800 0.026 0.000 2.785 98 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.256 98 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.256 98 G C -1.572 173.340 174.900 0.020 0.000 1.248 98 G CA -0.903 44.216 45.100 0.031 0.000 0.914 98 G HN 0.076 nan 8.290 nan 0.000 0.580 99 P HA 0.054 4.478 4.420 0.008 0.000 0.272 99 P C -0.736 176.567 177.300 0.005 0.000 1.223 99 P CA -0.560 62.555 63.100 0.025 0.000 0.784 99 P CB 1.256 32.992 31.700 0.060 0.000 0.923 100 L N -2.081 119.114 121.223 -0.047 0.000 2.131 100 L HA -0.161 4.076 4.340 -0.171 0.000 0.210 100 L C 0.021 176.889 176.870 -0.003 0.000 1.092 100 L CA 1.462 56.227 54.840 -0.125 0.000 0.759 100 L CB -0.014 41.884 42.059 -0.267 0.000 0.903 100 L HN -0.060 8.139 8.230 -0.052 0.000 0.435 101 I N -3.816 116.796 120.570 0.069 0.000 2.465 101 I HA 0.006 4.281 4.170 0.175 0.000 0.291 101 I C -0.365 175.896 176.117 0.240 0.000 1.014 101 I CA -1.778 59.621 61.300 0.165 0.000 1.093 101 I CB 1.779 39.876 38.000 0.162 0.000 1.267 101 I HN -0.767 7.461 8.210 0.059 0.018 0.431 102 L N 0.000 121.427 121.223 0.339 0.000 2.949 102 L HA 0.000 4.537 4.340 0.329 0.000 0.249 102 L CA 0.000 55.089 54.840 0.416 0.000 0.813 102 L CB 0.000 42.206 42.059 0.245 0.000 0.961 102 L HN 0.000 8.422 8.230 0.321 0.000 0.502