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 3n24_1_H DATA FIRST_RESID 42 DATA SEQUENCE QEQRXSHHYA TIEVSQQLRQ LLGDQLVILL RETPDGQALE RSQNDFRRVL DATA SEQUENCE EQGRANTVDS AEQAALDGVR DAYLQLQAHT PAXXXXXXXX XDGFSEAFNG DATA SEQUENCE LRLRLQDLQQ LALAGISEAE 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 42 Q HA 0.000 nan 4.340 nan 0.000 0.214 42 Q C 0.000 176.042 176.000 0.070 0.000 1.003 42 Q CA 0.000 55.836 55.803 0.056 0.000 1.022 42 Q CB 0.000 28.777 28.738 0.065 0.000 1.108 43 E N 0.868 121.101 120.200 0.054 0.000 2.147 43 E HA -0.284 4.061 4.350 -0.009 0.000 0.199 43 E C 1.476 178.113 176.600 0.061 0.000 1.005 43 E CA 1.606 58.036 56.400 0.050 0.000 0.810 43 E CB 0.255 29.968 29.700 0.022 0.000 0.736 43 E HN 0.416 nan 8.360 nan 0.000 0.460 44 Q N 0.432 120.273 119.800 0.068 0.000 1.967 44 Q HA -0.135 4.200 4.340 -0.009 0.000 0.202 44 Q C 1.650 177.763 176.000 0.188 0.000 0.985 44 Q CA 0.832 56.700 55.803 0.108 0.000 0.839 44 Q CB -0.487 28.314 28.738 0.106 0.000 0.906 44 Q HN 0.101 nan 8.270 nan 0.000 0.423 48 H N 0.832 119.903 119.070 0.002 0.000 2.395 48 H HA 0.189 4.740 4.556 -0.008 0.000 0.299 48 H C 2.011 177.319 175.328 -0.035 0.000 1.070 48 H CA 1.919 57.932 56.048 -0.059 0.000 1.356 48 H CB -0.090 29.578 29.762 -0.158 0.000 1.401 48 H HN 0.379 nan 8.280 nan 0.000 0.524 49 H N -0.576 118.575 119.070 0.136 0.000 2.353 49 H HA -0.143 4.407 4.556 -0.010 0.000 0.300 49 H C 1.691 176.986 175.328 -0.055 0.000 1.090 49 H CA 1.482 57.532 56.048 0.003 0.000 1.327 49 H CB -0.551 29.166 29.762 -0.075 0.000 1.383 49 H HN 0.445 nan 8.280 nan 0.000 0.508 50 Y N 0.624 121.001 120.300 0.128 0.000 2.224 50 Y HA -0.142 4.403 4.550 -0.008 0.000 0.289 50 Y C 2.811 178.723 175.900 0.020 0.000 1.146 50 Y CA 0.988 59.119 58.100 0.051 0.000 1.182 50 Y CB -0.457 38.015 38.460 0.019 0.000 0.983 50 Y HN 0.189 nan 8.280 nan 0.000 0.524 51 A N -0.447 122.463 122.820 0.150 0.000 1.917 51 A HA -0.250 4.065 4.320 -0.009 0.000 0.219 51 A C 2.284 179.899 177.584 0.052 0.000 1.182 51 A CA 2.483 54.559 52.037 0.064 0.000 0.633 51 A CB -1.281 17.729 19.000 0.016 0.000 0.819 51 A HN 0.426 nan 8.150 nan 0.000 0.448 52 T N 0.403 114.996 114.554 0.066 0.000 2.746 52 T HA -0.077 4.268 4.350 -0.009 0.000 0.267 52 T C 1.783 176.493 174.700 0.017 0.000 1.039 52 T CA 1.320 63.446 62.100 0.042 0.000 1.142 52 T CB -0.293 68.617 68.868 0.070 0.000 0.866 52 T HN 0.366 nan 8.240 nan 0.000 0.444 53 I N 1.341 121.921 120.570 0.016 0.000 2.286 53 I HA -0.135 4.030 4.170 -0.009 0.000 0.248 53 I C 2.615 178.740 176.117 0.012 0.000 1.115 53 I CA 1.435 62.734 61.300 -0.001 0.000 1.392 53 I CB -0.994 36.999 38.000 -0.012 0.000 1.065 53 I HN 0.297 nan 8.210 nan 0.000 0.418 54 E N 1.371 121.590 120.200 0.032 0.000 2.077 54 E HA -0.159 4.185 4.350 -0.009 0.000 0.193 54 E C 2.214 178.800 176.600 -0.023 0.000 0.989 54 E CA 1.300 57.708 56.400 0.014 0.000 0.800 54 E CB -0.154 29.559 29.700 0.021 0.000 0.746 54 E HN 0.221 nan 8.360 nan 0.000 0.452 55 V N 0.667 120.562 119.914 -0.032 0.000 2.295 55 V HA -0.276 3.839 4.120 -0.009 0.000 0.246 55 V C 2.528 178.565 176.094 -0.096 0.000 1.049 55 V CA 1.985 64.241 62.300 -0.073 0.000 1.024 55 V CB -0.828 30.954 31.823 -0.068 0.000 0.648 55 V HN 0.523 nan 8.190 nan 0.000 0.447 56 S N -0.386 115.278 115.700 -0.060 0.000 2.368 56 S HA -0.313 4.151 4.470 -0.009 0.000 0.225 56 S C 1.962 176.533 174.600 -0.048 0.000 1.030 56 S CA 1.813 59.981 58.200 -0.054 0.000 0.999 56 S CB -0.471 62.714 63.200 -0.025 0.000 0.844 56 S HN 0.512 nan 8.310 nan 0.000 0.459 57 Q N 1.243 121.022 119.800 -0.035 0.000 2.119 57 Q HA -0.019 4.316 4.340 -0.009 0.000 0.201 57 Q C 2.367 178.343 176.000 -0.040 0.000 0.972 57 Q CA 1.785 57.573 55.803 -0.025 0.000 0.847 57 Q CB -0.450 28.280 28.738 -0.014 0.000 0.903 57 Q HN 0.784 nan 8.270 nan 0.000 0.433 58 Q N -0.558 119.202 119.800 -0.065 0.000 2.050 58 Q HA -0.123 4.211 4.340 -0.009 0.000 0.202 58 Q C 2.099 178.025 176.000 -0.123 0.000 0.980 58 Q CA 1.370 57.122 55.803 -0.085 0.000 0.840 58 Q CB -0.135 28.542 28.738 -0.101 0.000 0.898 58 Q HN 0.385 nan 8.270 nan 0.000 0.424 59 L N 0.265 121.362 121.223 -0.211 0.000 2.046 59 L HA -0.187 4.147 4.340 -0.009 0.000 0.208 59 L C 2.536 179.399 176.870 -0.011 0.000 1.077 59 L CA 1.123 55.757 54.840 -0.344 0.000 0.747 59 L CB -0.435 41.298 42.059 -0.543 0.000 0.896 59 L HN 0.201 nan 8.230 nan 0.000 0.432 60 R N -0.281 120.232 120.500 0.022 0.000 2.096 60 R HA -0.201 4.134 4.340 -0.009 0.000 0.235 60 R C 2.227 178.585 176.300 0.096 0.000 1.127 60 R CA 1.318 57.473 56.100 0.092 0.000 0.968 60 R CB -0.339 29.995 30.300 0.056 0.000 0.861 60 R HN 0.495 nan 8.270 nan 0.000 0.440 61 Q N 1.031 120.859 119.800 0.047 0.000 2.079 61 Q HA -0.122 4.213 4.340 -0.009 0.000 0.200 61 Q C 2.185 178.239 176.000 0.089 0.000 0.974 61 Q CA 1.152 56.980 55.803 0.043 0.000 0.840 61 Q CB 0.027 28.768 28.738 0.005 0.000 0.898 61 Q HN 0.328 nan 8.270 nan 0.000 0.430 62 L N 0.470 121.756 121.223 0.105 0.000 2.046 62 L HA -0.211 4.124 4.340 -0.009 0.000 0.208 62 L C 2.505 179.522 176.870 0.246 0.000 1.077 62 L CA 0.540 55.483 54.840 0.173 0.000 0.747 62 L CB -0.508 41.665 42.059 0.191 0.000 0.896 62 L HN 0.300 nan 8.230 nan 0.000 0.432 63 L N 0.354 121.755 121.223 0.296 0.000 2.046 63 L HA -0.079 4.255 4.340 -0.009 0.000 0.208 63 L C 2.349 179.350 176.870 0.218 0.000 1.077 63 L CA 2.139 57.132 54.840 0.255 0.000 0.747 63 L CB -1.164 41.056 42.059 0.268 0.000 0.896 63 L HN 0.138 nan 8.230 nan 0.000 0.432 64 G N -1.109 107.835 108.800 0.239 0.000 2.418 64 G HA2 -0.280 3.674 3.960 -0.009 0.000 0.217 64 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.217 64 G C 1.260 176.339 174.900 0.298 0.000 1.158 64 G CA 0.843 46.146 45.100 0.338 0.000 0.771 64 G HN 0.432 nan 8.290 nan 0.000 0.545 65 D N 0.446 120.963 120.400 0.196 0.000 2.133 65 D HA -0.118 4.516 4.640 -0.009 0.000 0.195 65 D C 2.611 178.999 176.300 0.146 0.000 0.997 65 D CA 1.062 55.155 54.000 0.154 0.000 0.840 65 D CB -0.336 40.536 40.800 0.119 0.000 0.947 65 D HN 0.405 nan 8.370 nan 0.000 0.452 66 Q N -0.178 119.709 119.800 0.146 0.000 2.124 66 Q HA -0.052 4.282 4.340 -0.009 0.000 0.202 66 Q C 2.506 178.559 176.000 0.088 0.000 0.977 66 Q CA 0.602 56.472 55.803 0.111 0.000 0.850 66 Q CB -0.036 28.768 28.738 0.110 0.000 0.901 66 Q HN 0.322 nan 8.270 nan 0.000 0.429 67 L N -0.337 120.945 121.223 0.098 0.000 2.017 67 L HA -0.209 4.126 4.340 -0.009 0.000 0.208 67 L C 2.346 179.246 176.870 0.050 0.000 1.073 67 L CA 0.927 55.792 54.840 0.042 0.000 0.745 67 L CB -0.676 41.369 42.059 -0.023 0.000 0.894 67 L HN 0.127 nan 8.230 nan 0.000 0.432 68 V N 0.530 120.515 119.914 0.118 0.000 2.231 68 V HA -0.342 3.773 4.120 -0.009 0.000 0.248 68 V C 2.384 178.532 176.094 0.091 0.000 1.054 68 V CA 2.209 64.590 62.300 0.134 0.000 1.015 68 V CB -0.422 31.514 31.823 0.187 0.000 0.638 68 V HN 0.318 nan 8.190 nan 0.000 0.444 69 I N -0.503 120.117 120.570 0.083 0.000 2.185 69 I HA -0.328 3.837 4.170 -0.009 0.000 0.246 69 I C 2.280 178.423 176.117 0.044 0.000 1.088 69 I CA 1.785 63.122 61.300 0.061 0.000 1.347 69 I CB -0.376 37.659 38.000 0.059 0.000 1.041 69 I HN 0.281 nan 8.210 nan 0.000 0.415 70 L N -0.243 121.002 121.223 0.037 0.000 2.313 70 L HA -0.102 4.233 4.340 -0.009 0.000 0.214 70 L C 2.196 179.073 176.870 0.011 0.000 1.119 70 L CA 0.720 55.571 54.840 0.018 0.000 0.809 70 L CB -0.134 41.930 42.059 0.008 0.000 0.933 70 L HN 0.274 nan 8.230 nan 0.000 0.449 71 L N -1.385 119.852 121.223 0.023 0.000 2.477 71 L HA 0.059 4.394 4.340 -0.009 0.000 0.220 71 L C 1.318 178.208 176.870 0.033 0.000 1.106 71 L CA -0.079 54.773 54.840 0.020 0.000 0.851 71 L CB -0.194 41.890 42.059 0.042 0.000 0.994 71 L HN 0.108 nan 8.230 nan 0.000 0.462 72 R N 0.891 121.417 120.500 0.043 0.000 2.758 72 R HA -0.071 4.263 4.340 -0.009 0.000 0.263 72 R C 1.216 177.531 176.300 0.026 0.000 1.010 72 R CA -0.212 55.913 56.100 0.041 0.000 1.114 72 R CB 0.597 30.922 30.300 0.042 0.000 0.985 72 R HN 0.102 nan 8.270 nan 0.000 0.439 73 E N 0.841 121.056 120.200 0.025 0.000 2.023 73 E HA -0.107 4.238 4.350 -0.009 0.000 0.196 73 E C 0.267 176.874 176.600 0.012 0.000 1.003 73 E CA 1.651 58.060 56.400 0.016 0.000 0.809 73 E CB -0.022 29.688 29.700 0.016 0.000 0.755 73 E HN 0.508 nan 8.360 nan 0.000 0.449 74 T N 4.238 118.801 114.554 0.015 0.000 3.042 74 T HA 0.355 4.699 4.350 -0.009 0.000 0.356 74 T C -2.452 172.257 174.700 0.016 0.000 1.233 74 T CA -1.360 60.747 62.100 0.013 0.000 1.038 74 T CB 1.361 70.236 68.868 0.012 0.000 1.089 74 T HN -0.072 nan 8.240 nan 0.000 0.531 75 P HA 0.299 nan 4.420 nan 0.000 0.281 75 P C -0.499 176.811 177.300 0.016 0.000 1.252 75 P CA -0.515 62.596 63.100 0.018 0.000 0.778 75 P CB 0.595 32.304 31.700 0.014 0.000 0.895 76 D N 1.886 122.298 120.400 0.020 0.000 2.316 76 D HA 0.175 4.810 4.640 -0.009 0.000 0.245 76 D C 1.563 177.875 176.300 0.019 0.000 1.171 76 D CA -0.033 53.978 54.000 0.019 0.000 0.856 76 D CB 1.064 41.876 40.800 0.021 0.000 1.090 76 D HN 0.450 nan 8.370 nan 0.000 0.476 77 G N 3.318 112.127 108.800 0.014 0.000 2.462 77 G HA2 -0.310 3.644 3.960 -0.009 0.000 0.220 77 G HA3 -0.310 3.644 3.960 -0.009 0.000 0.220 77 G C 1.240 176.150 174.900 0.018 0.000 1.121 77 G CA 1.278 46.386 45.100 0.013 0.000 0.758 77 G HN 0.642 nan 8.290 nan 0.000 0.559 78 Q N 0.202 120.013 119.800 0.019 0.000 2.050 78 Q HA 0.153 4.488 4.340 -0.009 0.000 0.202 78 Q C 2.589 178.606 176.000 0.028 0.000 0.980 78 Q CA 1.796 57.612 55.803 0.021 0.000 0.840 78 Q CB -0.499 28.250 28.738 0.019 0.000 0.898 78 Q HN 0.282 nan 8.270 nan 0.000 0.424 79 A N 0.994 123.832 122.820 0.030 0.000 1.897 79 A HA -0.078 4.236 4.320 -0.009 0.000 0.215 79 A C 2.122 179.734 177.584 0.046 0.000 1.181 79 A CA 1.143 53.202 52.037 0.037 0.000 0.620 79 A CB -0.710 18.312 19.000 0.037 0.000 0.821 79 A HN 0.428 nan 8.150 nan 0.000 0.443 80 L N 0.073 121.322 121.223 0.042 0.000 2.012 80 L HA -0.184 4.150 4.340 -0.009 0.000 0.210 80 L C 2.316 179.218 176.870 0.054 0.000 1.073 80 L CA 2.666 57.535 54.840 0.047 0.000 0.748 80 L CB -0.565 41.514 42.059 0.032 0.000 0.891 80 L HN 0.499 nan 8.230 nan 0.000 0.431 81 E N -0.197 120.029 120.200 0.043 0.000 2.106 81 E HA -0.264 4.081 4.350 -0.009 0.000 0.192 81 E C 2.418 179.056 176.600 0.064 0.000 0.984 81 E CA 1.046 57.474 56.400 0.047 0.000 0.806 81 E CB -0.057 29.663 29.700 0.033 0.000 0.750 81 E HN 0.462 nan 8.360 nan 0.000 0.458 82 R N 0.081 120.615 120.500 0.057 0.000 2.091 82 R HA -0.110 4.225 4.340 -0.009 0.000 0.238 82 R C 2.638 178.986 176.300 0.080 0.000 1.136 82 R CA 1.775 57.911 56.100 0.060 0.000 0.959 82 R CB -0.383 29.945 30.300 0.048 0.000 0.856 82 R HN 0.055 nan 8.270 nan 0.000 0.437 83 S N -0.264 115.491 115.700 0.091 0.000 2.371 83 S HA -0.140 4.324 4.470 -0.009 0.000 0.224 83 S C 1.806 176.509 174.600 0.171 0.000 1.029 83 S CA 1.024 59.295 58.200 0.118 0.000 0.978 83 S CB -0.020 63.248 63.200 0.115 0.000 0.833 83 S HN 0.371 nan 8.310 nan 0.000 0.466 84 Q N 0.683 120.585 119.800 0.170 0.000 2.077 84 Q HA -0.187 4.148 4.340 -0.009 0.000 0.206 84 Q C 2.149 178.297 176.000 0.248 0.000 0.989 84 Q CA 1.974 57.923 55.803 0.244 0.000 0.853 84 Q CB -0.359 28.476 28.738 0.161 0.000 0.907 84 Q HN 0.653 nan 8.270 nan 0.000 0.418 85 N N 0.419 119.216 118.700 0.161 0.000 2.104 85 N HA -0.184 4.551 4.740 -0.009 0.000 0.190 85 N C 1.208 176.793 175.510 0.125 0.000 1.024 85 N CA 1.571 54.701 53.050 0.133 0.000 0.853 85 N CB 0.001 38.540 38.487 0.087 0.000 1.008 85 N HN 0.162 nan 8.380 nan 0.000 0.424 86 D N -0.360 120.108 120.400 0.114 0.000 2.104 86 D HA -0.192 4.442 4.640 -0.009 0.000 0.194 86 D C 1.627 177.972 176.300 0.075 0.000 0.994 86 D CA 0.834 54.881 54.000 0.078 0.000 0.830 86 D CB -0.536 40.306 40.800 0.069 0.000 0.959 86 D HN 0.338 nan 8.370 nan 0.000 0.452 87 F N 1.580 121.501 119.950 -0.049 0.000 2.095 87 F HA -0.203 4.319 4.527 -0.009 0.000 0.298 87 F C 2.599 178.283 175.800 -0.193 0.000 1.104 87 F CA 1.535 59.427 58.000 -0.180 0.000 1.232 87 F CB 0.027 38.821 39.000 -0.343 0.000 0.987 87 F HN -0.211 nan 8.300 nan 0.000 0.475 88 R N 0.350 121.005 120.500 0.259 0.000 2.096 88 R HA -0.210 4.125 4.340 -0.009 0.000 0.240 88 R C 2.465 178.806 176.300 0.069 0.000 1.139 88 R CA 1.948 58.166 56.100 0.198 0.000 0.952 88 R CB -0.266 30.166 30.300 0.220 0.000 0.854 88 R HN 0.287 nan 8.270 nan 0.000 0.436 89 R N -0.452 120.072 120.500 0.041 0.000 2.073 89 R HA -0.090 4.244 4.340 -0.009 0.000 0.234 89 R C 2.301 178.575 176.300 -0.043 0.000 1.134 89 R CA 1.639 57.742 56.100 0.006 0.000 0.952 89 R CB -0.326 29.980 30.300 0.009 0.000 0.850 89 R HN 0.138 nan 8.270 nan 0.000 0.433 90 V N 1.518 121.371 119.914 -0.102 0.000 2.427 90 V HA -0.216 3.898 4.120 -0.009 0.000 0.248 90 V C 2.218 178.206 176.094 -0.178 0.000 1.051 90 V CA 1.353 63.559 62.300 -0.156 0.000 1.048 90 V CB -0.450 31.229 31.823 -0.239 0.000 0.666 90 V HN 0.237 nan 8.190 nan 0.000 0.456 91 L N 0.188 121.278 121.223 -0.222 0.000 2.017 91 L HA -0.100 4.234 4.340 -0.009 0.000 0.208 91 L C 2.451 179.287 176.870 -0.057 0.000 1.073 91 L CA 1.979 56.716 54.840 -0.171 0.000 0.745 91 L CB -0.798 41.190 42.059 -0.119 0.000 0.894 91 L HN 0.240 nan 8.230 nan 0.000 0.432 92 E N -0.037 120.152 120.200 -0.018 0.000 2.107 92 E HA -0.225 4.120 4.350 -0.009 0.000 0.191 92 E C 2.106 178.704 176.600 -0.003 0.000 0.982 92 E CA 1.398 57.802 56.400 0.007 0.000 0.809 92 E CB -0.343 29.373 29.700 0.028 0.000 0.756 92 E HN 0.822 nan 8.360 nan 0.000 0.459 93 Q N 0.113 119.904 119.800 -0.015 0.000 2.170 93 Q HA -0.076 4.259 4.340 -0.009 0.000 0.203 93 Q C 2.167 178.158 176.000 -0.016 0.000 0.976 93 Q CA 1.578 57.373 55.803 -0.014 0.000 0.858 93 Q CB -0.700 28.027 28.738 -0.018 0.000 0.907 93 Q HN 0.169 nan 8.270 nan 0.000 0.433 94 G N 1.771 110.552 108.800 -0.032 0.000 2.459 94 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.217 94 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.217 94 G C 1.537 176.432 174.900 -0.009 0.000 1.183 94 G CA 0.867 45.949 45.100 -0.029 0.000 0.776 94 G HN 0.309 nan 8.290 nan 0.000 0.552 95 R N 0.511 121.009 120.500 -0.004 0.000 2.189 95 R HA 0.165 4.499 4.340 -0.009 0.000 0.223 95 R C 2.863 179.168 176.300 0.009 0.000 1.092 95 R CA 0.804 56.908 56.100 0.008 0.000 0.989 95 R CB -0.211 30.099 30.300 0.017 0.000 0.876 95 R HN 0.363 nan 8.270 nan 0.000 0.457 96 A N 1.306 124.130 122.820 0.007 0.000 1.968 96 A HA -0.101 4.213 4.320 -0.009 0.000 0.217 96 A C 1.338 178.927 177.584 0.009 0.000 1.169 96 A CA 1.237 53.279 52.037 0.008 0.000 0.638 96 A CB -0.186 18.818 19.000 0.008 0.000 0.812 96 A HN 0.394 nan 8.150 nan 0.000 0.446 97 N N -1.575 117.133 118.700 0.012 0.000 2.184 97 N HA 0.081 4.815 4.740 -0.009 0.000 0.206 97 N C -0.571 174.960 175.510 0.034 0.000 1.151 97 N CA -0.020 53.044 53.050 0.024 0.000 0.878 97 N CB 0.670 39.173 38.487 0.027 0.000 1.014 97 N HN 0.157 nan 8.380 nan 0.000 0.512 98 T N 0.379 114.945 114.554 0.020 0.000 2.856 98 T HA 0.169 4.513 4.350 -0.009 0.000 0.292 98 T C 1.374 176.064 174.700 -0.016 0.000 0.980 98 T CA -0.354 61.758 62.100 0.021 0.000 1.091 98 T CB 2.471 71.352 68.868 0.020 0.000 0.936 98 T HN -0.210 nan 8.240 nan 0.000 0.503 99 V N 1.283 121.162 119.914 -0.058 0.000 2.581 99 V HA 0.036 4.151 4.120 -0.009 0.000 0.240 99 V C 1.270 177.305 176.094 -0.098 0.000 1.054 99 V CA 0.614 62.833 62.300 -0.135 0.000 1.076 99 V CB -0.157 31.460 31.823 -0.344 0.000 0.748 99 V HN 0.880 nan 8.190 nan 0.000 0.474 100 D N 0.644 120.997 120.400 -0.079 0.000 2.450 100 D HA -0.058 4.577 4.640 -0.009 0.000 0.247 100 D C 1.419 177.722 176.300 0.005 0.000 1.162 100 D CA 0.803 54.791 54.000 -0.020 0.000 0.879 100 D CB 1.569 42.411 40.800 0.070 0.000 1.163 100 D HN 0.207 nan 8.370 nan 0.000 0.472 101 S N 3.388 119.090 115.700 0.004 0.000 2.368 101 S HA -0.170 4.294 4.470 -0.009 0.000 0.225 101 S C 1.899 176.508 174.600 0.015 0.000 1.030 101 S CA 1.448 59.651 58.200 0.005 0.000 0.999 101 S CB -0.067 63.135 63.200 0.002 0.000 0.844 101 S HN 0.588 nan 8.310 nan 0.000 0.459 102 A N 1.033 123.868 122.820 0.025 0.000 1.930 102 A HA 0.002 4.317 4.320 -0.009 0.000 0.217 102 A C 1.990 179.590 177.584 0.026 0.000 1.175 102 A CA 1.428 53.479 52.037 0.023 0.000 0.627 102 A CB -0.623 18.391 19.000 0.023 0.000 0.815 102 A HN 0.739 nan 8.150 nan 0.000 0.443 103 E N -0.925 119.298 120.200 0.038 0.000 2.208 103 E HA -0.203 4.142 4.350 -0.009 0.000 0.193 103 E C 2.135 178.751 176.600 0.027 0.000 0.988 103 E CA 1.068 57.491 56.400 0.038 0.000 0.828 103 E CB -0.080 29.657 29.700 0.062 0.000 0.763 103 E HN 0.643 nan 8.360 nan 0.000 0.478 104 Q N 0.971 120.784 119.800 0.021 0.000 2.050 104 Q HA -0.120 4.215 4.340 -0.009 0.000 0.202 104 Q C 2.017 178.029 176.000 0.020 0.000 0.980 104 Q CA 1.835 57.648 55.803 0.017 0.000 0.840 104 Q CB -0.314 28.430 28.738 0.010 0.000 0.898 104 Q HN 0.262 nan 8.270 nan 0.000 0.424 105 A N 0.195 123.027 122.820 0.020 0.000 1.877 105 A HA -0.095 4.220 4.320 -0.009 0.000 0.216 105 A C 2.282 179.881 177.584 0.025 0.000 1.186 105 A CA 1.937 53.987 52.037 0.021 0.000 0.620 105 A CB -1.227 17.784 19.000 0.018 0.000 0.822 105 A HN 0.493 nan 8.150 nan 0.000 0.443 106 A N -0.466 122.369 122.820 0.024 0.000 1.940 106 A HA -0.066 4.248 4.320 -0.009 0.000 0.219 106 A C 2.166 179.770 177.584 0.033 0.000 1.176 106 A CA 1.600 53.653 52.037 0.027 0.000 0.631 106 A CB -0.557 18.455 19.000 0.021 0.000 0.814 106 A HN 0.482 nan 8.150 nan 0.000 0.446 107 L N -0.812 120.429 121.223 0.030 0.000 2.109 107 L HA -0.127 4.207 4.340 -0.009 0.000 0.207 107 L C 2.032 178.932 176.870 0.049 0.000 1.086 107 L CA 1.056 55.915 54.840 0.033 0.000 0.760 107 L CB -0.512 41.558 42.059 0.019 0.000 0.910 107 L HN 0.263 nan 8.230 nan 0.000 0.437 108 D N 0.251 120.677 120.400 0.044 0.000 2.123 108 D HA -0.166 4.468 4.640 -0.009 0.000 0.196 108 D C 2.115 178.452 176.300 0.061 0.000 0.992 108 D CA 1.607 55.637 54.000 0.050 0.000 0.833 108 D CB -0.356 40.467 40.800 0.038 0.000 0.954 108 D HN 0.346 nan 8.370 nan 0.000 0.455 109 G N 0.612 109.445 108.800 0.055 0.000 2.418 109 G HA2 -0.215 3.739 3.960 -0.009 0.000 0.217 109 G HA3 -0.215 3.739 3.960 -0.009 0.000 0.217 109 G C 1.885 176.836 174.900 0.085 0.000 1.158 109 G CA 0.846 45.982 45.100 0.060 0.000 0.771 109 G HN 0.250 nan 8.290 nan 0.000 0.545 110 V N 0.889 120.861 119.914 0.097 0.000 2.343 110 V HA -0.159 3.956 4.120 -0.009 0.000 0.247 110 V C 2.874 179.090 176.094 0.203 0.000 1.051 110 V CA 1.943 64.331 62.300 0.147 0.000 1.036 110 V CB -0.456 31.449 31.823 0.137 0.000 0.654 110 V HN 0.321 nan 8.190 nan 0.000 0.451 111 R N 0.368 120.972 120.500 0.172 0.000 2.073 111 R HA -0.180 4.155 4.340 -0.009 0.000 0.234 111 R C 2.009 178.416 176.300 0.178 0.000 1.134 111 R CA 2.219 58.439 56.100 0.201 0.000 0.952 111 R CB -0.757 29.626 30.300 0.137 0.000 0.850 111 R HN 0.516 nan 8.270 nan 0.000 0.433 112 D N 0.441 120.913 120.400 0.120 0.000 2.104 112 D HA -0.148 4.486 4.640 -0.009 0.000 0.194 112 D C 1.760 178.113 176.300 0.088 0.000 0.994 112 D CA 1.770 55.822 54.000 0.087 0.000 0.830 112 D CB -0.407 40.431 40.800 0.064 0.000 0.959 112 D HN 0.355 nan 8.370 nan 0.000 0.452 113 A N -0.085 122.798 122.820 0.105 0.000 1.972 113 A HA -0.217 4.097 4.320 -0.009 0.000 0.219 113 A C 2.162 179.810 177.584 0.107 0.000 1.169 113 A CA 1.148 53.242 52.037 0.095 0.000 0.635 113 A CB -0.897 18.166 19.000 0.105 0.000 0.810 113 A HN 0.303 nan 8.150 nan 0.000 0.446 114 Y N 0.302 120.607 120.300 0.007 0.000 2.263 114 Y HA -0.062 4.483 4.550 -0.008 0.000 0.292 114 Y C 1.911 177.769 175.900 -0.071 0.000 1.130 114 Y CA 1.388 59.435 58.100 -0.089 0.000 1.179 114 Y CB -0.323 38.079 38.460 -0.097 0.000 0.998 114 Y HN 0.222 nan 8.280 nan 0.000 0.532 115 L N -0.079 121.111 121.223 -0.056 0.000 2.017 115 L HA -0.277 4.058 4.340 -0.009 0.000 0.208 115 L C 2.676 179.478 176.870 -0.112 0.000 1.073 115 L CA 2.011 56.783 54.840 -0.114 0.000 0.745 115 L CB -0.668 41.386 42.059 -0.009 0.000 0.894 115 L HN 0.247 nan 8.230 nan 0.000 0.432 116 Q N 0.065 119.848 119.800 -0.029 0.000 2.084 116 Q HA -0.254 4.081 4.340 -0.009 0.000 0.202 116 Q C 2.310 178.353 176.000 0.071 0.000 0.978 116 Q CA 1.582 57.418 55.803 0.055 0.000 0.844 116 Q CB -0.082 28.692 28.738 0.059 0.000 0.898 116 Q HN 0.415 nan 8.270 nan 0.000 0.426 117 L N 0.872 122.057 121.223 -0.064 0.000 1.989 117 L HA -0.253 4.081 4.340 -0.009 0.000 0.211 117 L C 2.233 179.007 176.870 -0.161 0.000 1.071 117 L CA 1.944 56.721 54.840 -0.105 0.000 0.749 117 L CB -0.335 41.619 42.059 -0.174 0.000 0.890 117 L HN 0.254 nan 8.230 nan 0.000 0.431 118 Q N -0.596 119.000 119.800 -0.341 0.000 2.124 118 Q HA -0.176 4.158 4.340 -0.009 0.000 0.202 118 Q C 2.197 178.084 176.000 -0.188 0.000 0.977 118 Q CA 1.508 57.124 55.803 -0.311 0.000 0.850 118 Q CB -0.422 28.067 28.738 -0.415 0.000 0.901 118 Q HN 0.717 nan 8.270 nan 0.000 0.429 119 A N 0.316 123.034 122.820 -0.170 0.000 2.121 119 A HA -0.147 4.167 4.320 -0.009 0.000 0.218 119 A C 0.634 177.970 177.584 -0.413 0.000 1.154 119 A CA 1.176 53.060 52.037 -0.256 0.000 0.679 119 A CB -0.312 18.526 19.000 -0.270 0.000 0.795 119 A HN 0.374 nan 8.150 nan 0.000 0.458 120 H N -1.035 117.979 119.070 -0.093 0.000 2.475 120 H HA 0.232 4.782 4.556 -0.009 0.000 0.276 120 H C -0.546 174.738 175.328 -0.073 0.000 1.126 120 H CA 0.054 56.059 56.048 -0.072 0.000 1.023 120 H CB 0.375 30.099 29.762 -0.062 0.000 1.669 120 H HN 0.164 nan 8.280 nan 0.000 0.573 121 T N 3.309 117.846 114.554 -0.027 0.000 2.727 121 T HA 0.258 4.603 4.350 -0.009 0.000 0.298 121 T C -1.819 172.860 174.700 -0.034 0.000 0.942 121 T CA -1.233 60.846 62.100 -0.034 0.000 0.997 121 T CB 1.358 70.187 68.868 -0.065 0.000 0.917 121 T HN 0.239 nan 8.240 nan 0.000 0.487 122 P HA 0.906 nan 4.420 nan 0.000 0.306 122 P C -0.823 176.465 177.300 -0.019 0.000 1.309 122 P CA -0.724 62.365 63.100 -0.019 0.000 0.759 122 P CB 0.658 32.351 31.700 -0.011 0.000 1.314 134 G N -0.026 108.841 108.800 0.113 0.000 2.510 134 G HA2 -0.067 3.888 3.960 -0.009 0.000 0.212 134 G HA3 -0.067 3.888 3.960 -0.009 0.000 0.212 134 G C 1.302 176.283 174.900 0.134 0.000 1.151 134 G CA 0.004 45.164 45.100 0.101 0.000 0.817 134 G HN 0.208 nan 8.290 nan 0.000 0.534 135 F N 2.542 122.515 119.950 0.040 0.000 2.134 135 F HA -0.063 4.460 4.527 -0.006 0.000 0.299 135 F C 2.782 178.641 175.800 0.098 0.000 1.097 135 F CA 1.740 59.772 58.000 0.053 0.000 1.264 135 F CB -0.137 38.875 39.000 0.019 0.000 1.001 135 F HN 0.132 nan 8.300 nan 0.000 0.479 136 S N 0.581 116.374 115.700 0.156 0.000 2.365 136 S HA -0.230 4.235 4.470 -0.009 0.000 0.225 136 S C 1.861 176.493 174.600 0.054 0.000 1.039 136 S CA 1.695 59.965 58.200 0.117 0.000 1.033 136 S CB -0.457 62.831 63.200 0.147 0.000 0.887 136 S HN 0.535 nan 8.310 nan 0.000 0.447 137 E N 1.775 121.989 120.200 0.024 0.000 2.047 137 E HA -0.076 4.269 4.350 -0.009 0.000 0.191 137 E C 2.429 178.997 176.600 -0.053 0.000 0.987 137 E CA 1.111 57.508 56.400 -0.005 0.000 0.799 137 E CB -0.619 29.084 29.700 0.005 0.000 0.752 137 E HN 0.514 nan 8.360 nan 0.000 0.449 138 A N 1.655 124.428 122.820 -0.078 0.000 1.883 138 A HA -0.207 4.107 4.320 -0.009 0.000 0.217 138 A C 2.087 179.580 177.584 -0.152 0.000 1.186 138 A CA 1.571 53.543 52.037 -0.108 0.000 0.624 138 A CB -0.928 18.008 19.000 -0.107 0.000 0.822 138 A HN 0.272 nan 8.150 nan 0.000 0.444 139 F N 1.545 121.242 119.950 -0.420 0.000 2.046 139 F HA -0.238 4.286 4.527 -0.005 0.000 0.297 139 F C 2.094 177.786 175.800 -0.179 0.000 1.123 139 F CA 2.188 59.962 58.000 -0.377 0.000 1.199 139 F CB -0.490 38.184 39.000 -0.543 0.000 0.972 139 F HN 0.216 nan 8.300 nan 0.000 0.474 140 N N 0.746 119.290 118.700 -0.261 0.000 2.060 140 N HA -0.182 4.553 4.740 -0.009 0.000 0.195 140 N C 2.120 177.481 175.510 -0.248 0.000 1.028 140 N CA 1.641 54.522 53.050 -0.283 0.000 0.861 140 N CB -1.321 37.108 38.487 -0.097 0.000 1.029 140 N HN 0.518 nan 8.380 nan 0.000 0.428 141 G N 1.595 110.294 108.800 -0.169 0.000 2.418 141 G HA2 -0.190 3.765 3.960 -0.009 0.000 0.217 141 G HA3 -0.190 3.765 3.960 -0.009 0.000 0.217 141 G C 1.618 176.425 174.900 -0.155 0.000 1.158 141 G CA 0.328 45.350 45.100 -0.129 0.000 0.771 141 G HN 0.272 nan 8.290 nan 0.000 0.545 142 L N 1.059 122.167 121.223 -0.192 0.000 2.017 142 L HA -0.084 4.250 4.340 -0.009 0.000 0.208 142 L C 3.294 180.038 176.870 -0.209 0.000 1.073 142 L CA 2.045 56.784 54.840 -0.169 0.000 0.745 142 L CB -0.324 41.651 42.059 -0.139 0.000 0.894 142 L HN 0.402 nan 8.230 nan 0.000 0.432 143 R N -0.215 120.066 120.500 -0.365 0.000 2.092 143 R HA -0.176 4.158 4.340 -0.009 0.000 0.231 143 R C 2.140 178.324 176.300 -0.193 0.000 1.119 143 R CA 1.247 57.158 56.100 -0.316 0.000 0.970 143 R CB -0.858 29.149 30.300 -0.489 0.000 0.864 143 R HN 0.306 nan 8.270 nan 0.000 0.440 144 L N 0.887 122.000 121.223 -0.184 0.000 2.046 144 L HA -0.106 4.228 4.340 -0.009 0.000 0.208 144 L C 2.836 179.655 176.870 -0.085 0.000 1.077 144 L CA 1.456 56.227 54.840 -0.115 0.000 0.747 144 L CB -0.290 41.708 42.059 -0.101 0.000 0.896 144 L HN 0.126 nan 8.230 nan 0.000 0.432 145 R N -0.317 120.131 120.500 -0.087 0.000 2.090 145 R HA -0.034 4.301 4.340 -0.009 0.000 0.228 145 R C 2.230 178.499 176.300 -0.052 0.000 1.110 145 R CA 1.137 57.200 56.100 -0.061 0.000 0.973 145 R CB -0.794 29.472 30.300 -0.057 0.000 0.869 145 R HN 0.374 nan 8.270 nan 0.000 0.440 146 L N 0.704 121.890 121.223 -0.063 0.000 2.141 146 L HA -0.179 4.156 4.340 -0.009 0.000 0.209 146 L C 2.648 179.495 176.870 -0.038 0.000 1.094 146 L CA 1.051 55.864 54.840 -0.045 0.000 0.763 146 L CB -0.311 41.720 42.059 -0.046 0.000 0.908 146 L HN 0.126 nan 8.230 nan 0.000 0.437 147 Q N 0.385 120.155 119.800 -0.049 0.000 2.030 147 Q HA -0.248 4.087 4.340 -0.009 0.000 0.204 147 Q C 1.743 177.727 176.000 -0.027 0.000 0.986 147 Q CA 2.074 57.854 55.803 -0.038 0.000 0.843 147 Q CB -0.048 28.662 28.738 -0.048 0.000 0.904 147 Q HN 0.377 nan 8.270 nan 0.000 0.420 148 D N -0.293 120.089 120.400 -0.030 0.000 2.149 148 D HA -0.160 4.474 4.640 -0.009 0.000 0.198 148 D C 1.796 178.087 176.300 -0.015 0.000 0.990 148 D CA 0.939 54.925 54.000 -0.022 0.000 0.839 148 D CB -0.299 40.486 40.800 -0.025 0.000 0.948 148 D HN 0.257 nan 8.370 nan 0.000 0.460 149 L N 0.875 122.088 121.223 -0.017 0.000 2.017 149 L HA -0.186 4.148 4.340 -0.009 0.000 0.208 149 L C 2.306 179.173 176.870 -0.005 0.000 1.073 149 L CA 1.834 56.667 54.840 -0.011 0.000 0.745 149 L CB -0.784 41.268 42.059 -0.012 0.000 0.894 149 L HN -0.050 nan 8.230 nan 0.000 0.432 150 Q N -1.381 118.416 119.800 -0.006 0.000 2.084 150 Q HA -0.222 4.112 4.340 -0.009 0.000 0.202 150 Q C 2.144 178.150 176.000 0.009 0.000 0.978 150 Q CA 1.815 57.619 55.803 0.000 0.000 0.844 150 Q CB -0.052 28.685 28.738 -0.002 0.000 0.898 150 Q HN 0.598 nan 8.270 nan 0.000 0.426 151 Q N -0.032 119.773 119.800 0.007 0.000 2.119 151 Q HA -0.155 4.180 4.340 -0.009 0.000 0.201 151 Q C 2.170 178.180 176.000 0.017 0.000 0.972 151 Q CA 0.835 56.648 55.803 0.016 0.000 0.847 151 Q CB -0.352 28.389 28.738 0.006 0.000 0.903 151 Q HN 0.353 nan 8.270 nan 0.000 0.433 152 L N 1.057 122.284 121.223 0.007 0.000 2.017 152 L HA -0.087 4.247 4.340 -0.009 0.000 0.208 152 L C 2.238 179.116 176.870 0.013 0.000 1.073 152 L CA 2.190 57.034 54.840 0.006 0.000 0.745 152 L CB -0.928 41.131 42.059 0.000 0.000 0.894 152 L HN 0.132 nan 8.230 nan 0.000 0.432 153 A N -0.786 122.041 122.820 0.013 0.000 1.933 153 A HA -0.163 4.152 4.320 -0.009 0.000 0.218 153 A C 2.332 179.934 177.584 0.029 0.000 1.175 153 A CA 1.880 53.926 52.037 0.016 0.000 0.628 153 A CB -0.903 18.102 19.000 0.009 0.000 0.814 153 A HN 0.500 nan 8.150 nan 0.000 0.444 154 L N -0.791 120.458 121.223 0.042 0.000 2.046 154 L HA -0.198 4.136 4.340 -0.009 0.000 0.208 154 L C 3.083 180.015 176.870 0.104 0.000 1.077 154 L CA 1.049 55.938 54.840 0.082 0.000 0.747 154 L CB -0.395 41.727 42.059 0.106 0.000 0.896 154 L HN 0.450 nan 8.230 nan 0.000 0.432 155 A N -0.052 122.805 122.820 0.062 0.000 1.883 155 A HA -0.201 4.114 4.320 -0.009 0.000 0.217 155 A C 2.356 179.961 177.584 0.034 0.000 1.186 155 A CA 1.879 53.937 52.037 0.036 0.000 0.624 155 A CB -1.438 17.568 19.000 0.011 0.000 0.822 155 A HN 0.477 nan 8.150 nan 0.000 0.444 156 G N 0.112 108.931 108.800 0.030 0.000 2.469 156 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.219 156 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.219 156 G C 1.399 176.320 174.900 0.037 0.000 1.150 156 G CA 1.234 46.349 45.100 0.025 0.000 0.763 156 G HN 0.365 nan 8.290 nan 0.000 0.561 157 I N 2.341 122.944 120.570 0.053 0.000 2.099 157 I HA -0.210 3.955 4.170 -0.009 0.000 0.239 157 I C 3.253 179.423 176.117 0.089 0.000 1.066 157 I CA 1.930 63.269 61.300 0.064 0.000 1.324 157 I CB -1.493 36.548 38.000 0.068 0.000 1.037 157 I HN 0.390 nan 8.210 nan 0.000 0.401 158 S N 1.034 116.814 115.700 0.134 0.000 2.374 158 S HA -0.296 4.169 4.470 -0.009 0.000 0.227 158 S C 1.897 176.523 174.600 0.042 0.000 1.037 158 S CA 1.659 59.929 58.200 0.116 0.000 1.024 158 S CB -0.749 62.472 63.200 0.035 0.000 0.861 158 S HN 0.594 nan 8.310 nan 0.000 0.456 159 E N 2.782 122.997 120.200 0.025 0.000 2.023 159 E HA -0.114 4.230 4.350 -0.009 0.000 0.196 159 E C 2.147 178.757 176.600 0.016 0.000 1.003 159 E CA 1.526 57.932 56.400 0.010 0.000 0.809 159 E CB -1.072 28.631 29.700 0.006 0.000 0.755 159 E HN 0.552 nan 8.360 nan 0.000 0.449 160 A N 1.037 123.870 122.820 0.022 0.000 1.948 160 A HA -0.224 4.090 4.320 -0.009 0.000 0.220 160 A C 1.318 178.915 177.584 0.022 0.000 1.177 160 A CA 1.873 53.922 52.037 0.019 0.000 0.636 160 A CB -0.839 18.173 19.000 0.019 0.000 0.815 160 A HN 0.687 nan 8.150 nan 0.000 0.449 161 E N 0.000 120.220 120.200 0.033 0.000 2.725 161 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 161 E CA 0.000 56.422 56.400 0.036 0.000 0.976 161 E CB 0.000 29.730 29.700 0.050 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440