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 3k9r_1_A DATA FIRST_RESID 20 DATA SEQUENCE SDAHVLKSRL XXXEPAFTIL DVRDRSTYND GHIXGAXAXP IEDLVDRASS DATA SEQUENCE SLEKSRDIYV YGAGDEQTSQ AVNLLRSAGF EHVSELKGGL AAWKAIGGPT DATA SEQUENCE EL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.621 174.600 0.034 0.000 1.055 20 S CA 0.000 58.214 58.200 0.024 0.000 1.107 20 S CB 0.000 63.213 63.200 0.022 0.000 0.593 21 D N 1.582 122.009 120.400 0.045 0.000 2.371 21 D HA 0.404 4.885 4.640 -0.266 0.000 0.256 21 D C 1.496 177.852 176.300 0.094 0.000 1.193 21 D CA 0.415 54.462 54.000 0.079 0.000 0.881 21 D CB 1.451 42.299 40.800 0.079 0.000 1.143 21 D HN 0.775 nan 8.370 nan 0.000 0.473 22 A N 3.456 126.327 122.820 0.085 0.000 2.076 22 A HA -0.249 3.911 4.320 -0.266 0.000 0.220 22 A C 1.586 179.186 177.584 0.027 0.000 1.160 22 A CA 1.410 53.467 52.037 0.033 0.000 0.653 22 A CB -0.628 18.364 19.000 -0.015 0.000 0.801 22 A HN 0.629 nan 8.150 nan 0.000 0.455 23 H N -0.583 118.489 119.070 0.003 0.000 2.353 23 H HA -0.128 4.269 4.556 -0.265 0.000 0.298 23 H C 2.088 177.418 175.328 0.004 0.000 1.103 23 H CA 1.907 57.957 56.048 0.004 0.000 1.293 23 H CB -0.370 29.395 29.762 0.004 0.000 1.372 23 H HN 0.276 nan 8.280 nan 0.000 0.501 24 V N 0.334 120.328 119.914 0.133 0.000 2.255 24 V HA -0.258 3.702 4.120 -0.266 0.000 0.247 24 V C 2.443 178.563 176.094 0.043 0.000 1.051 24 V CA 1.825 64.168 62.300 0.072 0.000 1.018 24 V CB -0.800 31.055 31.823 0.053 0.000 0.641 24 V HN 0.269 nan 8.190 nan 0.000 0.445 25 L N 0.335 121.576 121.223 0.030 0.000 2.046 25 L HA -0.177 4.003 4.340 -0.266 0.000 0.208 25 L C 2.485 179.354 176.870 -0.002 0.000 1.077 25 L CA 2.281 57.127 54.840 0.009 0.000 0.747 25 L CB -0.827 41.233 42.059 0.002 0.000 0.896 25 L HN 0.332 nan 8.230 nan 0.000 0.432 26 K N -1.228 119.164 120.400 -0.013 0.000 2.057 26 K HA -0.151 4.009 4.320 -0.266 0.000 0.207 26 K C 2.031 178.627 176.600 -0.006 0.000 1.049 26 K CA 1.615 57.885 56.287 -0.028 0.000 0.931 26 K CB -0.095 32.362 32.500 -0.072 0.000 0.714 26 K HN 0.366 nan 8.250 nan 0.000 0.440 27 S N 0.717 116.425 115.700 0.015 0.000 2.382 27 S HA -0.066 4.244 4.470 -0.266 0.000 0.228 27 S C 1.816 176.429 174.600 0.021 0.000 1.027 27 S CA 0.858 59.073 58.200 0.026 0.000 0.991 27 S CB -0.163 63.063 63.200 0.044 0.000 0.823 27 S HN 0.315 nan 8.310 nan 0.000 0.469 28 R N 0.844 121.354 120.500 0.017 0.000 2.066 28 R HA 0.126 4.307 4.340 -0.266 0.000 0.232 28 R C 1.264 177.568 176.300 0.007 0.000 1.131 28 R CA 0.468 56.577 56.100 0.015 0.000 0.955 28 R CB -1.124 29.182 30.300 0.010 0.000 0.851 28 R HN 0.379 nan 8.270 nan 0.000 0.432 34 P HA 0.757 nan 4.420 nan 0.000 0.275 34 P C 0.536 177.915 177.300 0.133 0.000 1.270 34 P CA 0.151 63.304 63.100 0.087 0.000 0.791 34 P CB 0.464 32.197 31.700 0.055 0.000 1.089 35 A N 0.124 122.984 122.820 0.067 0.000 2.466 35 A HA 0.460 4.621 4.320 -0.266 0.000 0.238 35 A C -0.037 177.635 177.584 0.146 0.000 1.074 35 A CA -0.028 52.015 52.037 0.009 0.000 0.774 35 A CB -0.660 18.329 19.000 -0.019 0.000 1.015 35 A HN 0.581 nan 8.150 nan 0.000 0.498 36 F N -1.684 118.328 119.950 0.104 0.000 2.668 36 F HA 0.768 5.128 4.527 -0.278 0.000 0.309 36 F C -0.606 175.280 175.800 0.144 0.000 1.117 36 F CA -0.782 57.306 58.000 0.147 0.000 0.951 36 F CB 1.168 40.335 39.000 0.279 0.000 1.323 36 F HN 0.414 nan 8.300 nan 0.000 0.451 37 T N 3.023 117.835 114.554 0.430 0.000 2.886 37 T HA 0.650 4.840 4.350 -0.266 0.000 0.292 37 T C -0.731 174.176 174.700 0.345 0.000 1.012 37 T CA -0.490 61.775 62.100 0.275 0.000 0.982 37 T CB 1.725 70.663 68.868 0.117 0.000 1.018 37 T HN 0.631 nan 8.240 nan 0.000 0.451 38 I N 3.298 124.034 120.570 0.277 0.000 2.336 38 I HA 0.431 4.442 4.170 -0.266 0.000 0.292 38 I C -0.611 175.560 176.117 0.090 0.000 0.991 38 I CA -0.763 60.671 61.300 0.223 0.000 1.227 38 I CB 1.088 39.196 38.000 0.181 0.000 1.366 38 I HN 0.305 nan 8.210 nan 0.000 0.466 39 L N 5.591 126.819 121.223 0.008 0.000 2.313 39 L HA 0.431 4.611 4.340 -0.266 0.000 0.283 39 L C -0.506 176.142 176.870 -0.370 0.000 1.013 39 L CA -0.552 54.201 54.840 -0.145 0.000 0.816 39 L CB 1.698 43.659 42.059 -0.163 0.000 1.236 39 L HN 0.532 nan 8.230 nan 0.000 0.419 40 D N 2.671 122.807 120.400 -0.440 0.000 2.373 40 D HA 0.177 4.658 4.640 -0.266 0.000 0.227 40 D C 0.596 176.642 176.300 -0.423 0.000 1.091 40 D CA -0.334 53.229 54.000 -0.729 0.000 0.840 40 D CB 2.134 42.767 40.800 -0.279 0.000 1.060 40 D HN 0.346 nan 8.370 nan 0.000 0.502 41 V N 2.082 121.765 119.914 -0.385 0.000 3.649 41 V HA 0.297 4.257 4.120 -0.266 0.000 0.275 41 V C 0.986 176.995 176.094 -0.142 0.000 1.281 41 V CA -0.119 62.047 62.300 -0.223 0.000 1.143 41 V CB -0.586 31.131 31.823 -0.177 0.000 0.892 41 V HN 0.240 nan 8.190 nan 0.000 0.441 42 R N 0.978 121.408 120.500 -0.116 0.000 2.738 42 R HA 0.251 4.432 4.340 -0.266 0.000 0.275 42 R C -0.213 176.072 176.300 -0.025 0.000 1.121 42 R CA -0.401 55.682 56.100 -0.029 0.000 1.207 42 R CB 0.044 30.368 30.300 0.041 0.000 1.141 42 R HN 0.308 nan 8.270 nan 0.000 0.571 43 D N 0.395 120.798 120.400 0.004 0.000 2.449 43 D HA -0.045 4.435 4.640 -0.266 0.000 0.236 43 D C 1.091 177.406 176.300 0.025 0.000 1.149 43 D CA 0.189 54.190 54.000 0.002 0.000 0.878 43 D CB 0.596 41.406 40.800 0.016 0.000 1.198 43 D HN 0.325 nan 8.370 nan 0.000 0.446 44 R N 1.353 121.851 120.500 -0.004 0.000 2.105 44 R HA -0.166 4.014 4.340 -0.266 0.000 0.239 44 R C 1.783 178.149 176.300 0.110 0.000 1.135 44 R CA 2.056 58.165 56.100 0.015 0.000 0.967 44 R CB -0.511 29.769 30.300 -0.033 0.000 0.861 44 R HN 0.494 nan 8.270 nan 0.000 0.442 45 S N -1.629 114.116 115.700 0.076 0.000 2.402 45 S HA -0.107 4.203 4.470 -0.266 0.000 0.229 45 S C 1.906 176.569 174.600 0.104 0.000 1.021 45 S CA 1.471 59.720 58.200 0.082 0.000 0.974 45 S CB -0.628 62.603 63.200 0.051 0.000 0.800 45 S HN 0.367 nan 8.310 nan 0.000 0.484 46 T N 1.098 115.717 114.554 0.107 0.000 2.737 46 T HA -0.065 4.126 4.350 -0.266 0.000 0.265 46 T C 1.443 176.247 174.700 0.173 0.000 1.038 46 T CA 1.459 63.628 62.100 0.116 0.000 1.144 46 T CB -0.633 68.297 68.868 0.104 0.000 0.866 46 T HN 0.565 nan 8.240 nan 0.000 0.434 47 Y N 2.870 123.207 120.300 0.062 0.000 2.165 47 Y HA -0.209 4.187 4.550 -0.256 0.000 0.286 47 Y C 2.141 178.168 175.900 0.213 0.000 1.155 47 Y CA 1.338 59.496 58.100 0.097 0.000 1.164 47 Y CB -0.461 37.964 38.460 -0.058 0.000 0.978 47 Y HN 0.125 nan 8.280 nan 0.000 0.513 48 N N 0.399 119.236 118.700 0.227 0.000 2.289 48 N HA -0.162 4.418 4.740 -0.266 0.000 0.184 48 N C 1.070 176.619 175.510 0.066 0.000 1.016 48 N CA 1.489 54.623 53.050 0.141 0.000 0.872 48 N CB -0.380 38.191 38.487 0.140 0.000 0.973 48 N HN 0.521 nan 8.380 nan 0.000 0.433 49 D N -0.138 120.300 120.400 0.063 0.000 2.317 49 D HA 0.115 4.595 4.640 -0.266 0.000 0.211 49 D C 0.783 177.077 176.300 -0.010 0.000 0.966 49 D CA 0.637 54.654 54.000 0.028 0.000 0.876 49 D CB 0.437 41.260 40.800 0.039 0.000 0.927 49 D HN 0.250 nan 8.370 nan 0.000 0.519 50 G N 0.709 109.495 108.800 -0.024 0.000 2.226 50 G HA2 0.263 4.064 3.960 -0.266 0.000 0.257 50 G HA3 0.263 4.064 3.960 -0.266 0.000 0.257 50 G C -1.176 173.684 174.900 -0.066 0.000 1.732 50 G CA -0.956 44.072 45.100 -0.120 0.000 0.914 50 G HN 0.198 nan 8.290 nan 0.000 0.742 51 H N 0.974 119.945 119.070 -0.165 0.000 3.008 51 H HA 0.622 5.022 4.556 -0.260 0.000 0.354 51 H C -0.111 175.167 175.328 -0.085 0.000 1.252 51 H CA -0.941 55.050 56.048 -0.095 0.000 1.117 51 H CB 1.211 30.792 29.762 -0.302 0.000 1.857 51 H HN 0.498 nan 8.280 nan 0.000 0.547 60 I N 1.654 122.170 120.570 -0.090 0.000 2.399 60 I HA -0.288 3.723 4.170 -0.266 0.000 0.254 60 I C 2.013 178.095 176.117 -0.058 0.000 1.146 60 I CA 1.874 63.129 61.300 -0.075 0.000 1.412 60 I CB 0.275 38.239 38.000 -0.059 0.000 1.076 60 I HN 0.582 nan 8.210 nan 0.000 0.432 61 E N -0.376 119.793 120.200 -0.051 0.000 2.153 61 E HA -0.264 3.926 4.350 -0.266 0.000 0.194 61 E C 0.568 177.144 176.600 -0.039 0.000 0.988 61 E CA 1.496 57.873 56.400 -0.039 0.000 0.811 61 E CB -0.191 29.489 29.700 -0.034 0.000 0.746 61 E HN 0.496 nan 8.360 nan 0.000 0.466 62 D N -0.108 120.261 120.400 -0.051 0.000 2.540 62 D HA 0.095 4.576 4.640 -0.266 0.000 0.229 62 D C 1.334 177.600 176.300 -0.057 0.000 1.250 62 D CA -0.275 53.696 54.000 -0.047 0.000 0.817 62 D CB 0.523 41.294 40.800 -0.049 0.000 1.060 62 D HN 0.096 nan 8.370 nan 0.000 0.508 63 L N 0.710 121.890 121.223 -0.072 0.000 1.978 63 L HA -0.218 3.962 4.340 -0.266 0.000 0.218 63 L C 1.956 178.784 176.870 -0.070 0.000 1.075 63 L CA 1.922 56.706 54.840 -0.094 0.000 0.767 63 L CB -0.692 41.301 42.059 -0.111 0.000 0.890 63 L HN -0.085 nan 8.230 nan 0.000 0.434 64 V N 0.068 119.962 119.914 -0.034 0.000 2.287 64 V HA -0.330 3.630 4.120 -0.266 0.000 0.248 64 V C 2.352 178.477 176.094 0.052 0.000 1.053 64 V CA 2.127 64.442 62.300 0.026 0.000 1.027 64 V CB -0.986 30.860 31.823 0.038 0.000 0.646 64 V HN 0.501 nan 8.190 nan 0.000 0.447 65 D N -0.375 120.036 120.400 0.019 0.000 2.144 65 D HA -0.121 4.359 4.640 -0.266 0.000 0.199 65 D C 2.440 178.751 176.300 0.018 0.000 0.984 65 D CA 1.168 55.180 54.000 0.019 0.000 0.834 65 D CB -0.220 40.581 40.800 0.000 0.000 0.955 65 D HN 0.415 nan 8.370 nan 0.000 0.465 66 R N 0.561 121.057 120.500 -0.008 0.000 2.062 66 R HA 0.056 4.236 4.340 -0.266 0.000 0.229 66 R C 2.317 178.620 176.300 0.004 0.000 1.128 66 R CA 1.042 57.130 56.100 -0.019 0.000 0.960 66 R CB -0.242 30.023 30.300 -0.059 0.000 0.855 66 R HN 0.073 nan 8.270 nan 0.000 0.432 67 A N 0.824 123.642 122.820 -0.003 0.000 1.902 67 A HA -0.142 4.018 4.320 -0.266 0.000 0.217 67 A C 2.239 179.996 177.584 0.288 0.000 1.181 67 A CA 1.735 53.785 52.037 0.021 0.000 0.623 67 A CB -0.458 18.396 19.000 -0.244 0.000 0.818 67 A HN 0.218 nan 8.150 nan 0.000 0.443 68 S N 0.305 116.192 115.700 0.312 0.000 2.382 68 S HA -0.149 4.161 4.470 -0.266 0.000 0.228 68 S C 2.304 176.970 174.600 0.110 0.000 1.027 68 S CA 1.718 60.069 58.200 0.251 0.000 0.991 68 S CB -0.362 62.925 63.200 0.144 0.000 0.823 68 S HN 0.898 nan 8.310 nan 0.000 0.469 69 S N 1.392 117.137 115.700 0.075 0.000 2.446 69 S HA 0.006 4.316 4.470 -0.266 0.000 0.225 69 S C 1.790 176.411 174.600 0.036 0.000 1.016 69 S CA 0.953 59.175 58.200 0.037 0.000 0.943 69 S CB -0.258 62.953 63.200 0.018 0.000 0.786 69 S HN 0.557 nan 8.310 nan 0.000 0.508 70 S N -0.121 115.610 115.700 0.051 0.000 2.497 70 S HA 0.425 4.735 4.470 -0.266 0.000 0.218 70 S C 0.164 174.800 174.600 0.061 0.000 1.023 70 S CA -0.451 57.772 58.200 0.038 0.000 0.913 70 S CB -0.247 62.962 63.200 0.016 0.000 0.800 70 S HN 0.276 nan 8.310 nan 0.000 0.505 71 L N 2.557 123.850 121.223 0.118 0.000 2.301 71 L HA 0.588 4.768 4.340 -0.266 0.000 0.264 71 L C -0.231 176.726 176.870 0.144 0.000 1.016 71 L CA -0.864 54.071 54.840 0.158 0.000 0.821 71 L CB 1.673 43.882 42.059 0.251 0.000 1.346 71 L HN 0.281 nan 8.230 nan 0.000 0.429 72 E N 1.346 121.610 120.200 0.107 0.000 2.277 72 E HA 0.225 4.416 4.350 -0.266 0.000 0.274 72 E C -0.284 176.312 176.600 -0.007 0.000 1.022 72 E CA -0.549 55.860 56.400 0.015 0.000 0.853 72 E CB 1.023 30.733 29.700 0.016 0.000 1.086 72 E HN 0.342 nan 8.360 nan 0.000 0.397 73 K N 1.046 121.302 120.400 -0.240 0.000 2.442 73 K HA -0.061 4.099 4.320 -0.266 0.000 0.198 73 K C 1.618 178.174 176.600 -0.074 0.000 1.044 73 K CA 1.243 57.287 56.287 -0.404 0.000 0.948 73 K CB -0.199 31.998 32.500 -0.504 0.000 0.762 73 K HN 0.652 nan 8.250 nan 0.000 0.472 74 S N 0.274 115.992 115.700 0.029 0.000 2.503 74 S HA 0.021 4.331 4.470 -0.266 0.000 0.217 74 S C 1.002 175.780 174.600 0.297 0.000 0.999 74 S CA -0.373 57.923 58.200 0.161 0.000 0.914 74 S CB -0.055 63.227 63.200 0.137 0.000 0.782 74 S HN 0.077 nan 8.310 nan 0.000 0.520 75 R N 3.315 123.946 120.500 0.218 0.000 2.502 75 R HA 0.074 4.254 4.340 -0.266 0.000 0.292 75 R C -1.199 175.233 176.300 0.220 0.000 0.998 75 R CA 0.089 56.309 56.100 0.201 0.000 1.056 75 R CB -0.544 29.864 30.300 0.181 0.000 0.939 75 R HN 0.122 nan 8.270 nan 0.000 0.411 76 D N 4.820 125.321 120.400 0.169 0.000 2.434 76 D HA 0.100 4.580 4.640 -0.266 0.000 0.252 76 D C -0.046 176.290 176.300 0.061 0.000 1.185 76 D CA 0.628 54.681 54.000 0.090 0.000 0.886 76 D CB 0.343 41.179 40.800 0.061 0.000 1.148 76 D HN 0.426 nan 8.370 nan 0.000 0.483 77 I N 2.679 123.211 120.570 -0.064 0.000 2.465 77 I HA 0.210 4.220 4.170 -0.266 0.000 0.291 77 I C -0.831 175.167 176.117 -0.199 0.000 1.014 77 I CA -0.942 60.323 61.300 -0.058 0.000 1.093 77 I CB 1.355 39.310 38.000 -0.074 0.000 1.267 77 I HN 0.167 nan 8.210 nan 0.000 0.431 78 Y N 5.231 125.555 120.300 0.040 0.000 2.328 78 Y HA 0.558 4.949 4.550 -0.266 0.000 0.337 78 Y C -0.119 175.792 175.900 0.018 0.000 0.966 78 Y CA -0.713 57.399 58.100 0.020 0.000 1.136 78 Y CB 1.734 40.192 38.460 -0.004 0.000 1.170 78 Y HN 0.156 nan 8.280 nan 0.000 0.470 79 V N 4.808 124.804 119.914 0.137 0.000 2.628 79 V HA 0.528 4.488 4.120 -0.266 0.000 0.306 79 V C -1.139 175.039 176.094 0.140 0.000 1.045 79 V CA -1.137 61.193 62.300 0.050 0.000 0.905 79 V CB 1.679 33.476 31.823 -0.043 0.000 0.997 79 V HN 0.628 nan 8.190 nan 0.000 0.436 80 Y N 1.482 121.778 120.300 -0.005 0.000 2.479 80 Y HA 0.917 5.315 4.550 -0.254 0.000 0.338 80 Y C -0.156 175.744 175.900 -0.001 0.000 1.055 80 Y CA -0.598 57.501 58.100 -0.002 0.000 1.023 80 Y CB 1.571 40.023 38.460 -0.014 0.000 1.287 80 Y HN 0.766 nan 8.280 nan 0.000 0.447 81 G N 0.526 109.400 108.800 0.123 0.000 3.175 81 G HA2 0.558 4.359 3.960 -0.266 0.000 0.255 81 G HA3 0.558 4.359 3.960 -0.266 0.000 0.255 81 G C 0.070 175.052 174.900 0.136 0.000 1.352 81 G CA -0.766 44.364 45.100 0.049 0.000 1.037 81 G HN 1.110 nan 8.290 nan 0.000 0.556 82 A N -1.529 121.342 122.820 0.084 0.000 1.968 82 A HA 0.521 4.682 4.320 -0.266 0.000 0.217 82 A C 1.311 178.938 177.584 0.073 0.000 1.169 82 A CA 1.882 53.972 52.037 0.088 0.000 0.638 82 A CB -0.547 18.489 19.000 0.060 0.000 0.812 82 A HN 1.520 nan 8.150 nan 0.000 0.446 83 G N -2.240 106.595 108.800 0.058 0.000 2.866 83 G HA2 0.427 4.228 3.960 -0.266 0.000 0.289 83 G HA3 0.427 4.228 3.960 -0.266 0.000 0.289 83 G C -0.580 174.347 174.900 0.044 0.000 1.396 83 G CA 0.209 45.337 45.100 0.047 0.000 0.848 83 G HN -0.079 nan 8.290 nan 0.000 0.515 84 D N -0.461 119.961 120.400 0.036 0.000 2.104 84 D HA -0.102 4.378 4.640 -0.266 0.000 0.194 84 D C 2.020 178.336 176.300 0.026 0.000 0.994 84 D CA 1.635 55.655 54.000 0.032 0.000 0.830 84 D CB 0.078 40.895 40.800 0.027 0.000 0.959 84 D HN 0.622 nan 8.370 nan 0.000 0.452 85 E N 0.337 120.549 120.200 0.020 0.000 2.058 85 E HA -0.269 3.921 4.350 -0.266 0.000 0.194 85 E C 2.049 178.655 176.600 0.010 0.000 0.997 85 E CA 1.134 57.542 56.400 0.014 0.000 0.801 85 E CB -0.030 29.677 29.700 0.012 0.000 0.746 85 E HN 0.256 nan 8.360 nan 0.000 0.450 86 Q N -0.422 119.385 119.800 0.012 0.000 2.119 86 Q HA -0.132 4.048 4.340 -0.266 0.000 0.201 86 Q C 1.959 177.959 176.000 0.001 0.000 0.972 86 Q CA 1.938 57.743 55.803 0.004 0.000 0.847 86 Q CB 0.064 28.806 28.738 0.006 0.000 0.903 86 Q HN 0.303 nan 8.270 nan 0.000 0.433 87 T N 0.259 114.823 114.554 0.017 0.000 2.737 87 T HA -0.150 4.040 4.350 -0.266 0.000 0.265 87 T C 2.005 176.711 174.700 0.010 0.000 1.038 87 T CA 1.580 63.693 62.100 0.022 0.000 1.144 87 T CB -0.350 68.550 68.868 0.054 0.000 0.866 87 T HN 0.514 nan 8.240 nan 0.000 0.434 88 S N 1.744 117.452 115.700 0.014 0.000 2.382 88 S HA -0.204 4.107 4.470 -0.266 0.000 0.228 88 S C 2.167 176.766 174.600 -0.001 0.000 1.027 88 S CA 1.273 59.478 58.200 0.009 0.000 0.991 88 S CB -0.601 62.606 63.200 0.012 0.000 0.823 88 S HN 0.606 nan 8.310 nan 0.000 0.469 89 Q N 1.645 121.443 119.800 -0.004 0.000 2.050 89 Q HA -0.098 4.083 4.340 -0.266 0.000 0.202 89 Q C 2.291 178.278 176.000 -0.021 0.000 0.980 89 Q CA 1.531 57.328 55.803 -0.010 0.000 0.840 89 Q CB -0.659 28.073 28.738 -0.010 0.000 0.898 89 Q HN 0.680 nan 8.270 nan 0.000 0.424 90 A N 0.284 123.085 122.820 -0.031 0.000 1.883 90 A HA -0.149 4.011 4.320 -0.266 0.000 0.217 90 A C 2.265 179.815 177.584 -0.057 0.000 1.186 90 A CA 1.661 53.665 52.037 -0.055 0.000 0.624 90 A CB -0.932 18.024 19.000 -0.073 0.000 0.822 90 A HN 0.318 nan 8.150 nan 0.000 0.444 91 V N 1.016 120.907 119.914 -0.040 0.000 2.332 91 V HA -0.286 3.675 4.120 -0.266 0.000 0.248 91 V C 2.306 178.387 176.094 -0.021 0.000 1.055 91 V CA 2.271 64.550 62.300 -0.034 0.000 1.038 91 V CB -1.028 30.787 31.823 -0.014 0.000 0.651 91 V HN 0.568 nan 8.190 nan 0.000 0.450 92 N N 0.101 118.794 118.700 -0.012 0.000 2.166 92 N HA -0.091 4.489 4.740 -0.266 0.000 0.186 92 N C 1.743 177.255 175.510 0.003 0.000 1.019 92 N CA 1.254 54.303 53.050 -0.002 0.000 0.856 92 N CB -0.460 38.027 38.487 -0.001 0.000 0.993 92 N HN 0.396 nan 8.380 nan 0.000 0.426 93 L N 0.386 121.605 121.223 -0.007 0.000 2.046 93 L HA -0.113 4.068 4.340 -0.266 0.000 0.208 93 L C 2.175 179.063 176.870 0.029 0.000 1.077 93 L CA 0.868 55.709 54.840 0.001 0.000 0.747 93 L CB -0.435 41.613 42.059 -0.018 0.000 0.896 93 L HN 0.132 nan 8.230 nan 0.000 0.432 94 L N -0.809 120.413 121.223 -0.001 0.000 2.005 94 L HA -0.189 3.992 4.340 -0.266 0.000 0.207 94 L C 2.850 179.838 176.870 0.196 0.000 1.072 94 L CA 1.290 56.156 54.840 0.044 0.000 0.744 94 L CB -0.521 41.416 42.059 -0.204 0.000 0.895 94 L HN 0.174 nan 8.230 nan 0.000 0.433 95 R N 0.091 120.645 120.500 0.091 0.000 2.091 95 R HA -0.146 4.035 4.340 -0.266 0.000 0.238 95 R C 2.432 178.767 176.300 0.058 0.000 1.136 95 R CA 1.786 57.931 56.100 0.076 0.000 0.959 95 R CB -0.442 29.875 30.300 0.029 0.000 0.856 95 R HN 0.464 nan 8.270 nan 0.000 0.437 96 S N -0.270 115.458 115.700 0.047 0.000 2.561 96 S HA 0.093 4.404 4.470 -0.266 0.000 0.225 96 S C 1.711 176.332 174.600 0.036 0.000 0.977 96 S CA 0.568 58.785 58.200 0.028 0.000 0.926 96 S CB 0.516 63.727 63.200 0.018 0.000 0.769 96 S HN 0.320 nan 8.310 nan 0.000 0.533 97 A N 0.589 123.458 122.820 0.082 0.000 2.238 97 A HA 0.636 4.796 4.320 -0.266 0.000 0.210 97 A C 1.696 179.283 177.584 0.005 0.000 1.179 97 A CA 0.439 52.527 52.037 0.084 0.000 0.827 97 A CB -0.618 18.502 19.000 0.199 0.000 0.856 97 A HN 1.366 nan 8.150 nan 0.000 0.488 98 G N -1.887 106.910 108.800 -0.006 0.000 2.211 98 G HA2 -0.182 3.618 3.960 -0.266 0.000 0.201 98 G HA3 -0.182 3.618 3.960 -0.266 0.000 0.201 98 G C -0.005 174.785 174.900 -0.184 0.000 0.997 98 G CA -0.255 44.773 45.100 -0.120 0.000 0.652 98 G HN 0.259 nan 8.290 nan 0.000 0.500 99 F N 2.221 122.130 119.950 -0.069 0.000 2.543 99 F HA 0.390 4.900 4.527 -0.028 0.000 0.375 99 F C 1.673 177.387 175.800 -0.143 0.000 1.075 99 F CA 0.749 58.697 58.000 -0.086 0.000 1.225 99 F CB 0.788 39.752 39.000 -0.060 0.000 1.099 99 F HN 0.210 nan 8.300 nan 0.000 0.561 100 E N 1.131 121.262 120.200 -0.116 0.000 2.170 100 E HA -0.065 4.125 4.350 -0.266 0.000 0.191 100 E C -0.223 176.044 176.600 -0.555 0.000 0.981 100 E CA 0.861 57.015 56.400 -0.411 0.000 0.830 100 E CB 0.058 29.344 29.700 -0.689 0.000 0.775 100 E HN 0.629 nan 8.360 nan 0.000 0.470 101 H N 0.020 119.128 119.070 0.063 0.000 2.423 101 H HA 0.304 4.698 4.556 -0.269 0.000 0.237 101 H C -1.324 173.980 175.328 -0.041 0.000 1.391 101 H CA -0.584 55.465 56.048 0.003 0.000 1.453 101 H CB 0.728 30.484 29.762 -0.009 0.000 1.484 101 H HN -0.144 nan 8.280 nan 0.000 0.505 102 V N 1.466 121.393 119.914 0.022 0.000 2.398 102 V HA 0.408 4.368 4.120 -0.266 0.000 0.286 102 V C 0.176 176.233 176.094 -0.062 0.000 1.026 102 V CA -0.555 61.720 62.300 -0.041 0.000 0.868 102 V CB 1.658 33.461 31.823 -0.034 0.000 0.982 102 V HN 0.582 nan 8.190 nan 0.000 0.443 103 S N 3.469 119.097 115.700 -0.121 0.000 2.500 103 S HA 0.463 4.774 4.470 -0.266 0.000 0.301 103 S C -0.520 174.089 174.600 0.015 0.000 1.092 103 S CA -0.727 57.427 58.200 -0.076 0.000 1.030 103 S CB 1.321 64.417 63.200 -0.174 0.000 1.031 103 S HN 0.799 nan 8.310 nan 0.000 0.483 104 E N 2.567 122.796 120.200 0.048 0.000 2.257 104 E HA 0.153 4.343 4.350 -0.266 0.000 0.278 104 E C -0.715 175.962 176.600 0.128 0.000 1.049 104 E CA -0.403 56.044 56.400 0.079 0.000 0.876 104 E CB 0.757 30.492 29.700 0.058 0.000 1.035 104 E HN 0.425 nan 8.360 nan 0.000 0.419 105 L N 5.037 126.361 121.223 0.168 0.000 2.385 105 L HA 0.072 4.252 4.340 -0.266 0.000 0.285 105 L C 0.065 177.005 176.870 0.117 0.000 1.125 105 L CA 0.204 55.145 54.840 0.167 0.000 0.890 105 L CB -0.172 41.986 42.059 0.165 0.000 1.251 105 L HN 0.303 nan 8.230 nan 0.000 0.445 106 K N 4.126 124.585 120.400 0.099 0.000 2.466 106 K HA 0.191 4.351 4.320 -0.266 0.000 0.278 106 K C 1.184 177.825 176.600 0.068 0.000 1.048 106 K CA 1.074 57.407 56.287 0.076 0.000 1.088 106 K CB 0.068 32.607 32.500 0.064 0.000 0.884 106 K HN 0.961 nan 8.250 nan 0.000 0.478 107 G N 2.612 111.448 108.800 0.060 0.000 2.234 107 G HA2 -0.321 3.479 3.960 -0.266 0.000 0.260 107 G HA3 -0.321 3.479 3.960 -0.266 0.000 0.260 107 G C 0.689 175.612 174.900 0.038 0.000 0.987 107 G CA 0.296 45.426 45.100 0.050 0.000 0.625 107 G HN 1.279 nan 8.290 nan 0.000 0.532 108 G N -0.135 108.681 108.800 0.027 0.000 2.594 108 G HA2 -0.270 3.530 3.960 -0.266 0.000 0.297 108 G HA3 -0.270 3.530 3.960 -0.266 0.000 0.297 108 G C 1.147 175.898 174.900 -0.248 0.000 1.273 108 G CA 0.796 45.843 45.100 -0.089 0.000 0.974 108 G HN 1.315 nan 8.290 nan 0.000 0.552 109 L N 0.340 121.362 121.223 -0.335 0.000 2.012 109 L HA -0.043 4.137 4.340 -0.266 0.000 0.210 109 L C 3.453 180.321 176.870 -0.002 0.000 1.073 109 L CA 2.817 57.521 54.840 -0.227 0.000 0.748 109 L CB -0.974 41.024 42.059 -0.102 0.000 0.891 109 L HN 0.905 nan 8.230 nan 0.000 0.431 110 A N -0.281 122.547 122.820 0.013 0.000 1.883 110 A HA -0.242 3.918 4.320 -0.266 0.000 0.217 110 A C 2.426 180.033 177.584 0.038 0.000 1.186 110 A CA 1.957 54.012 52.037 0.030 0.000 0.624 110 A CB -0.896 18.121 19.000 0.027 0.000 0.822 110 A HN 0.553 nan 8.150 nan 0.000 0.444 111 A N -1.543 121.304 122.820 0.045 0.000 1.933 111 A HA -0.183 3.977 4.320 -0.266 0.000 0.218 111 A C 2.118 179.744 177.584 0.071 0.000 1.175 111 A CA 1.353 53.418 52.037 0.047 0.000 0.628 111 A CB -0.895 18.137 19.000 0.053 0.000 0.814 111 A HN 0.851 nan 8.150 nan 0.000 0.444 112 W N 1.009 122.236 121.300 -0.122 0.000 2.354 112 W HA -0.190 4.319 4.660 -0.252 0.000 0.315 112 W C 1.884 178.341 176.519 -0.103 0.000 1.206 112 W CA 2.081 59.345 57.345 -0.134 0.000 1.290 112 W CB -0.270 29.070 29.460 -0.201 0.000 1.152 112 W HN 0.327 nan 8.180 nan 0.000 0.489 113 K N 0.185 120.632 120.400 0.078 0.000 2.103 113 K HA -0.165 3.996 4.320 -0.266 0.000 0.207 113 K C 2.207 178.755 176.600 -0.088 0.000 1.048 113 K CA 1.615 57.889 56.287 -0.023 0.000 0.930 113 K CB -0.598 31.914 32.500 0.021 0.000 0.716 113 K HN 0.100 nan 8.250 nan 0.000 0.444 114 A N 1.721 124.504 122.820 -0.062 0.000 2.076 114 A HA -0.122 4.038 4.320 -0.266 0.000 0.220 114 A C 1.857 179.375 177.584 -0.111 0.000 1.160 114 A CA 1.260 53.256 52.037 -0.068 0.000 0.653 114 A CB -0.705 18.272 19.000 -0.040 0.000 0.801 114 A HN 0.513 nan 8.150 nan 0.000 0.455 115 I N -5.314 115.148 120.570 -0.180 0.000 3.877 115 I HA 0.554 4.564 4.170 -0.266 0.000 0.332 115 I C 0.908 176.852 176.117 -0.288 0.000 1.525 115 I CA 0.229 61.397 61.300 -0.219 0.000 1.146 115 I CB -0.228 37.626 38.000 -0.244 0.000 1.137 115 I HN 0.236 nan 8.210 nan 0.000 0.424 116 G N 1.339 109.982 108.800 -0.261 0.000 2.198 116 G HA2 -0.229 3.571 3.960 -0.266 0.000 0.260 116 G HA3 -0.229 3.571 3.960 -0.266 0.000 0.260 116 G C 0.548 175.217 174.900 -0.384 0.000 1.025 116 G CA -0.024 44.925 45.100 -0.251 0.000 0.769 116 G HN 0.907 nan 8.290 nan 0.000 0.507 117 G N -0.011 108.376 108.800 -0.689 0.000 2.442 117 G HA2 0.559 4.359 3.960 -0.266 0.000 0.249 117 G HA3 0.559 4.359 3.960 -0.266 0.000 0.249 117 G C -1.692 172.990 174.900 -0.364 0.000 1.263 117 G CA -0.756 43.639 45.100 -1.176 0.000 0.846 117 G HN 0.248 nan 8.290 nan 0.000 0.555 118 P HA 0.191 nan 4.420 nan 0.000 0.265 118 P C 0.276 177.786 177.300 0.349 0.000 1.193 118 P CA 0.081 63.295 63.100 0.190 0.000 0.765 118 P CB 0.939 32.747 31.700 0.181 0.000 0.823 119 T N -0.902 113.730 114.554 0.131 0.000 2.887 119 T HA 0.790 4.980 4.350 -0.266 0.000 0.292 119 T C -0.949 173.676 174.700 -0.125 0.000 1.087 119 T CA -0.711 61.397 62.100 0.014 0.000 1.009 119 T CB 2.252 71.116 68.868 -0.008 0.000 1.203 119 T HN 0.327 nan 8.240 nan 0.000 0.518 120 E N -0.194 119.785 120.200 -0.367 0.000 2.413 120 E HA 0.700 4.890 4.350 -0.266 0.000 0.277 120 E C -1.708 174.479 176.600 -0.689 0.000 0.958 120 E CA -0.836 55.304 56.400 -0.434 0.000 0.779 120 E CB 1.597 31.094 29.700 -0.339 0.000 1.278 120 E HN 0.902 nan 8.360 nan 0.000 0.456 121 L N 0.000 121.019 121.223 -0.340 0.000 2.949 121 L HA 0.000 4.180 4.340 -0.266 0.000 0.249 121 L CA 0.000 54.722 54.840 -0.197 0.000 0.813 121 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502