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 3d6i_1_B DATA FIRST_RESID 37 DATA SEQUENCE PVIEINDQEQ FTYLTTTAAG DKLIVLYFHT SWXXXXXALK QVFEAISNEP DATA SEQUENCE SNSNVSFLSI DADENSEISE LFEISAVPYF IIIHKGTILK ELSGADPKEY DATA SEQUENCE VSLLEDXKNS VN 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.303 177.300 0.005 0.000 1.155 37 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 37 P CB 0.000 31.705 31.700 0.008 0.000 0.726 38 V N 0.897 120.827 119.914 0.027 0.000 2.581 38 V HA 0.539 4.559 4.120 -0.167 0.000 0.303 38 V C -0.133 176.050 176.094 0.148 0.000 1.041 38 V CA -0.587 61.789 62.300 0.126 0.000 0.907 38 V CB 1.683 33.598 31.823 0.153 0.000 0.994 38 V HN 0.351 nan 8.190 nan 0.000 0.442 39 I N 3.338 124.022 120.570 0.190 0.000 2.339 39 I HA 0.357 4.427 4.170 -0.167 0.000 0.290 39 I C 0.187 176.406 176.117 0.171 0.000 0.994 39 I CA -0.401 60.992 61.300 0.155 0.000 1.191 39 I CB 1.337 39.420 38.000 0.138 0.000 1.343 39 I HN 0.638 nan 8.210 nan 0.000 0.458 40 E N 6.514 126.798 120.200 0.140 0.000 2.223 40 E HA 0.284 4.533 4.350 -0.167 0.000 0.282 40 E C -0.566 176.099 176.600 0.109 0.000 1.046 40 E CA -0.597 55.881 56.400 0.131 0.000 0.857 40 E CB 1.432 31.200 29.700 0.113 0.000 1.055 40 E HN 0.335 nan 8.360 nan 0.000 0.409 41 I N 3.518 124.146 120.570 0.097 0.000 2.416 41 I HA 0.032 4.102 4.170 -0.167 0.000 0.288 41 I C 0.793 176.944 176.117 0.057 0.000 1.051 41 I CA 0.113 61.473 61.300 0.100 0.000 1.375 41 I CB 0.604 38.674 38.000 0.117 0.000 1.407 41 I HN 0.540 nan 8.210 nan 0.000 0.516 42 N N 3.765 122.506 118.700 0.069 0.000 2.143 42 N HA 0.085 4.725 4.740 -0.167 0.000 0.222 42 N C -0.409 175.129 175.510 0.047 0.000 1.264 42 N CA 0.008 53.084 53.050 0.045 0.000 0.897 42 N CB 1.459 39.974 38.487 0.045 0.000 1.092 42 N HN 0.683 nan 8.380 nan 0.000 0.516 43 D N -0.704 119.740 120.400 0.074 0.000 2.736 43 D HA 0.183 4.723 4.640 -0.167 0.000 0.223 43 D C 0.507 176.881 176.300 0.122 0.000 1.231 43 D CA -0.365 53.682 54.000 0.077 0.000 0.818 43 D CB 1.584 42.425 40.800 0.068 0.000 1.587 43 D HN -0.268 nan 8.370 nan 0.000 0.463 44 Q N 0.727 120.589 119.800 0.104 0.000 2.096 44 Q HA -0.168 4.071 4.340 -0.167 0.000 0.204 44 Q C 0.930 177.047 176.000 0.195 0.000 0.982 44 Q CA 1.303 57.193 55.803 0.146 0.000 0.850 44 Q CB 0.097 28.890 28.738 0.092 0.000 0.901 44 Q HN 0.503 nan 8.270 nan 0.000 0.422 45 E N 0.801 121.080 120.200 0.133 0.000 2.077 45 E HA -0.212 4.038 4.350 -0.167 0.000 0.193 45 E C 1.792 178.488 176.600 0.160 0.000 0.989 45 E CA 1.158 57.630 56.400 0.121 0.000 0.800 45 E CB -0.138 29.599 29.700 0.062 0.000 0.746 45 E HN 0.317 nan 8.360 nan 0.000 0.452 46 Q N -0.745 119.150 119.800 0.158 0.000 2.050 46 Q HA -0.204 4.036 4.340 -0.167 0.000 0.202 46 Q C 2.134 178.277 176.000 0.238 0.000 0.980 46 Q CA 1.513 57.430 55.803 0.190 0.000 0.840 46 Q CB -0.346 28.485 28.738 0.155 0.000 0.898 46 Q HN 0.347 nan 8.270 nan 0.000 0.424 47 F N 1.290 121.309 119.950 0.115 0.000 2.091 47 F HA -0.243 4.200 4.527 -0.139 0.000 0.299 47 F C 2.208 178.084 175.800 0.127 0.000 1.103 47 F CA 2.200 60.268 58.000 0.114 0.000 1.228 47 F CB -0.626 38.442 39.000 0.113 0.000 0.984 47 F HN 0.065 nan 8.300 nan 0.000 0.477 48 T N -0.555 114.115 114.554 0.192 0.000 2.746 48 T HA -0.267 3.983 4.350 -0.167 0.000 0.267 48 T C 1.563 176.283 174.700 0.034 0.000 1.039 48 T CA 1.710 63.864 62.100 0.092 0.000 1.142 48 T CB -0.828 68.139 68.868 0.166 0.000 0.866 48 T HN 0.485 nan 8.240 nan 0.000 0.444 49 Y N 1.799 122.082 120.300 -0.028 0.000 2.128 49 Y HA -0.073 4.397 4.550 -0.132 0.000 0.284 49 Y C 1.956 177.810 175.900 -0.076 0.000 1.154 49 Y CA 1.155 59.234 58.100 -0.035 0.000 1.149 49 Y CB -0.573 37.883 38.460 -0.006 0.000 0.976 49 Y HN 0.134 nan 8.280 nan 0.000 0.505 50 L N -0.395 120.737 121.223 -0.151 0.000 2.291 50 L HA -0.121 4.119 4.340 -0.167 0.000 0.214 50 L C 2.113 178.798 176.870 -0.308 0.000 1.120 50 L CA 1.647 56.326 54.840 -0.269 0.000 0.799 50 L CB -0.669 41.323 42.059 -0.110 0.000 0.925 50 L HN 0.406 nan 8.230 nan 0.000 0.446 51 T N -5.956 108.385 114.554 -0.356 0.000 3.069 51 T HA 0.065 4.315 4.350 -0.167 0.000 0.252 51 T C 1.213 175.791 174.700 -0.204 0.000 1.053 51 T CA 0.544 62.452 62.100 -0.321 0.000 0.964 51 T CB 0.078 68.651 68.868 -0.493 0.000 1.005 51 T HN 0.401 nan 8.240 nan 0.000 0.532 52 T N -1.141 113.298 114.554 -0.192 0.000 3.364 52 T HA 0.136 4.386 4.350 -0.167 0.000 0.179 52 T C 1.866 176.470 174.700 -0.160 0.000 0.939 52 T CA 0.749 62.770 62.100 -0.131 0.000 1.094 52 T CB -0.519 68.311 68.868 -0.063 0.000 1.532 52 T HN 0.009 nan 8.240 nan 0.000 0.346 53 T N 2.764 117.231 114.554 -0.146 0.000 2.685 53 T HA -0.006 4.244 4.350 -0.167 0.000 0.268 53 T C 1.894 176.432 174.700 -0.271 0.000 1.034 53 T CA 1.900 63.916 62.100 -0.140 0.000 1.149 53 T CB -0.802 68.064 68.868 -0.003 0.000 0.860 53 T HN 0.713 nan 8.240 nan 0.000 0.449 54 A N -0.031 122.465 122.820 -0.539 0.000 2.387 54 A HA 0.731 4.951 4.320 -0.167 0.000 0.234 54 A C 2.147 179.545 177.584 -0.310 0.000 1.253 54 A CA 0.615 52.339 52.037 -0.522 0.000 0.894 54 A CB -0.261 18.162 19.000 -0.962 0.000 0.963 54 A HN 0.431 nan 8.150 nan 0.000 0.508 55 A N -0.814 121.857 122.820 -0.248 0.000 2.067 55 A HA 0.418 4.638 4.320 -0.167 0.000 0.217 55 A C 1.875 179.385 177.584 -0.123 0.000 1.156 55 A CA 1.470 53.401 52.037 -0.176 0.000 0.683 55 A CB -0.844 18.057 19.000 -0.164 0.000 0.808 55 A HN 1.861 nan 8.150 nan 0.000 0.455 56 G N 0.753 109.484 108.800 -0.114 0.000 2.583 56 G HA2 -0.365 3.494 3.960 -0.167 0.000 0.292 56 G HA3 -0.365 3.494 3.960 -0.167 0.000 0.292 56 G C 0.208 175.064 174.900 -0.072 0.000 1.203 56 G CA 0.797 45.851 45.100 -0.076 0.000 0.987 56 G HN 1.031 nan 8.290 nan 0.000 0.554 57 D N 0.549 120.929 120.400 -0.033 0.000 2.538 57 D HA 0.234 4.774 4.640 -0.167 0.000 0.231 57 D C 0.537 176.912 176.300 0.126 0.000 1.229 57 D CA -0.068 53.934 54.000 0.004 0.000 0.828 57 D CB -0.059 40.766 40.800 0.041 0.000 1.035 57 D HN 0.637 nan 8.370 nan 0.000 0.495 58 K N 0.555 120.986 120.400 0.051 0.000 2.295 58 K HA 0.273 4.493 4.320 -0.167 0.000 0.270 58 K C 0.382 177.064 176.600 0.138 0.000 1.011 58 K CA -0.554 55.762 56.287 0.048 0.000 0.953 58 K CB 1.549 34.028 32.500 -0.035 0.000 0.956 58 K HN 0.101 nan 8.250 nan 0.000 0.477 59 L N 3.620 124.865 121.223 0.037 0.000 2.453 59 L HA 0.154 4.394 4.340 -0.167 0.000 0.272 59 L C 0.066 176.880 176.870 -0.093 0.000 1.182 59 L CA 0.171 55.001 54.840 -0.016 0.000 0.858 59 L CB 0.200 42.179 42.059 -0.134 0.000 1.120 59 L HN 0.411 nan 8.230 nan 0.000 0.474 60 I N 3.655 124.195 120.570 -0.050 0.000 2.418 60 I HA 0.327 4.397 4.170 -0.167 0.000 0.287 60 I C -0.661 175.440 176.117 -0.026 0.000 1.008 60 I CA -0.719 60.532 61.300 -0.081 0.000 1.104 60 I CB 1.958 39.929 38.000 -0.047 0.000 1.264 60 I HN 0.164 nan 8.210 nan 0.000 0.438 61 V N 7.187 127.080 119.914 -0.035 0.000 2.370 61 V HA 0.423 4.442 4.120 -0.167 0.000 0.283 61 V C 0.036 176.320 176.094 0.316 0.000 1.023 61 V CA -0.537 61.878 62.300 0.192 0.000 0.857 61 V CB 1.631 33.643 31.823 0.315 0.000 0.985 61 V HN 0.475 nan 8.190 nan 0.000 0.443 62 L N 5.248 126.625 121.223 0.256 0.000 2.282 62 L HA 0.508 4.748 4.340 -0.167 0.000 0.288 62 L C -0.959 175.962 176.870 0.086 0.000 1.033 62 L CA -0.685 54.210 54.840 0.093 0.000 0.807 62 L CB 1.130 43.146 42.059 -0.071 0.000 1.209 62 L HN 0.636 nan 8.230 nan 0.000 0.423 63 Y N 4.107 124.199 120.300 -0.348 0.000 2.345 63 Y HA 0.492 4.940 4.550 -0.170 0.000 0.331 63 Y C -1.125 174.458 175.900 -0.529 0.000 0.959 63 Y CA -1.262 56.444 58.100 -0.657 0.000 1.204 63 Y CB 0.719 38.378 38.460 -1.335 0.000 1.135 63 Y HN 0.280 nan 8.280 nan 0.000 0.477 64 F N 6.396 125.966 119.950 -0.633 0.000 2.408 64 F HA 0.466 4.892 4.527 -0.170 0.000 0.344 64 F C 0.070 175.396 175.800 -0.790 0.000 1.112 64 F CA -0.016 57.631 58.000 -0.589 0.000 1.096 64 F CB 0.850 39.641 39.000 -0.348 0.000 1.129 64 F HN 0.701 nan 8.300 nan 0.000 0.486 65 H N -1.306 117.407 119.070 -0.595 0.000 2.960 65 H HA 0.800 5.255 4.556 -0.168 0.000 0.323 65 H C -1.022 174.023 175.328 -0.471 0.000 1.326 65 H CA -1.072 54.610 56.048 -0.611 0.000 1.124 65 H CB 1.350 30.629 29.762 -0.805 0.000 1.853 65 H HN 0.475 nan 8.280 nan 0.000 0.536 66 T N -2.174 112.122 114.554 -0.430 0.000 2.888 66 T HA 0.368 4.618 4.350 -0.167 0.000 0.288 66 T C 0.394 174.868 174.700 -0.376 0.000 1.063 66 T CA -0.405 61.305 62.100 -0.650 0.000 1.010 66 T CB 1.437 69.471 68.868 -1.390 0.000 1.214 66 T HN 0.577 nan 8.240 nan 0.000 0.533 67 S N -0.365 115.117 115.700 -0.364 0.000 2.453 67 S HA 0.105 4.475 4.470 -0.167 0.000 0.231 67 S C 0.484 175.121 174.600 0.060 0.000 1.005 67 S CA 0.510 58.687 58.200 -0.039 0.000 0.949 67 S CB -0.585 62.684 63.200 0.116 0.000 0.774 67 S HN 0.793 nan 8.310 nan 0.000 0.510 75 L N 2.483 123.718 121.223 0.019 0.000 2.275 75 L HA 0.013 4.253 4.340 -0.167 0.000 0.215 75 L C 2.111 178.938 176.870 -0.070 0.000 1.119 75 L CA 2.513 57.356 54.840 0.004 0.000 0.790 75 L CB -0.347 41.741 42.059 0.049 0.000 0.919 75 L HN 0.868 nan 8.230 nan 0.000 0.443 76 K N -0.663 119.716 120.400 -0.035 0.000 2.009 76 K HA -0.263 3.957 4.320 -0.167 0.000 0.210 76 K C 2.065 178.650 176.600 -0.026 0.000 1.049 76 K CA 2.210 58.468 56.287 -0.048 0.000 0.929 76 K CB -0.166 32.320 32.500 -0.023 0.000 0.714 76 K HN 0.495 nan 8.250 nan 0.000 0.440 77 Q N -0.090 119.698 119.800 -0.020 0.000 2.112 77 Q HA -0.175 4.065 4.340 -0.167 0.000 0.206 77 Q C 2.114 178.092 176.000 -0.037 0.000 0.987 77 Q CA 1.820 57.608 55.803 -0.024 0.000 0.858 77 Q CB -0.071 28.657 28.738 -0.017 0.000 0.905 77 Q HN 0.170 nan 8.270 nan 0.000 0.420 78 V N 0.306 120.203 119.914 -0.028 0.000 2.358 78 V HA -0.233 3.787 4.120 -0.167 0.000 0.246 78 V C 1.869 177.942 176.094 -0.036 0.000 1.047 78 V CA 1.699 63.985 62.300 -0.024 0.000 1.035 78 V CB -0.579 31.247 31.823 0.005 0.000 0.658 78 V HN 0.322 nan 8.190 nan 0.000 0.452 79 F N 1.264 121.069 119.950 -0.242 0.000 2.126 79 F HA -0.203 4.221 4.527 -0.171 0.000 0.299 79 F C 2.487 178.131 175.800 -0.259 0.000 1.096 79 F CA 2.291 60.109 58.000 -0.305 0.000 1.255 79 F CB -0.299 38.354 39.000 -0.577 0.000 0.997 79 F HN 0.251 nan 8.300 nan 0.000 0.479 80 E N 0.109 120.197 120.200 -0.186 0.000 2.058 80 E HA -0.236 4.013 4.350 -0.167 0.000 0.194 80 E C 2.285 178.712 176.600 -0.289 0.000 0.997 80 E CA 1.184 57.437 56.400 -0.246 0.000 0.801 80 E CB -0.374 29.270 29.700 -0.093 0.000 0.746 80 E HN 0.454 nan 8.360 nan 0.000 0.450 81 A N 0.916 123.615 122.820 -0.201 0.000 1.877 81 A HA -0.168 4.052 4.320 -0.167 0.000 0.216 81 A C 2.163 179.602 177.584 -0.241 0.000 1.186 81 A CA 1.504 53.436 52.037 -0.176 0.000 0.620 81 A CB -0.650 18.286 19.000 -0.107 0.000 0.822 81 A HN 0.343 nan 8.150 nan 0.000 0.443 82 I N 0.693 121.092 120.570 -0.284 0.000 2.286 82 I HA -0.243 3.827 4.170 -0.167 0.000 0.248 82 I C 2.782 178.515 176.117 -0.639 0.000 1.115 82 I CA 1.528 62.626 61.300 -0.337 0.000 1.392 82 I CB -0.192 37.692 38.000 -0.193 0.000 1.065 82 I HN 0.493 nan 8.210 nan 0.000 0.418 83 S N 0.742 115.834 115.700 -1.014 0.000 2.442 83 S HA -0.119 4.251 4.470 -0.167 0.000 0.236 83 S C 1.617 175.905 174.600 -0.520 0.000 1.007 83 S CA 1.116 58.523 58.200 -1.321 0.000 0.965 83 S CB -0.385 62.078 63.200 -1.228 0.000 0.773 83 S HN 0.411 nan 8.310 nan 0.000 0.504 84 N N 1.442 119.935 118.700 -0.346 0.000 2.336 84 N HA 0.155 4.795 4.740 -0.167 0.000 0.189 84 N C -0.362 175.071 175.510 -0.128 0.000 1.113 84 N CA 0.224 53.165 53.050 -0.181 0.000 0.858 84 N CB -0.049 38.352 38.487 -0.144 0.000 0.970 84 N HN 0.490 nan 8.380 nan 0.000 0.471 85 E N 1.047 121.160 120.200 -0.145 0.000 2.324 85 E HA 0.058 4.308 4.350 -0.167 0.000 0.271 85 E C -1.402 175.170 176.600 -0.048 0.000 1.028 85 E CA -1.593 54.754 56.400 -0.088 0.000 0.890 85 E CB 0.996 30.641 29.700 -0.091 0.000 1.004 85 E HN 0.079 nan 8.360 nan 0.000 0.431 86 P HA -0.185 nan 4.420 nan 0.000 0.216 86 P C 1.249 178.544 177.300 -0.009 0.000 1.150 86 P CA 1.444 64.533 63.100 -0.018 0.000 0.843 86 P CB 0.189 31.878 31.700 -0.020 0.000 0.787 87 S N -2.314 113.376 115.700 -0.015 0.000 2.603 87 S HA -0.004 4.366 4.470 -0.167 0.000 0.229 87 S C 1.336 175.939 174.600 0.005 0.000 0.972 87 S CA 0.519 58.712 58.200 -0.012 0.000 0.935 87 S CB -0.928 62.258 63.200 -0.023 0.000 0.769 87 S HN 0.045 nan 8.310 nan 0.000 0.536 88 N N 1.633 120.352 118.700 0.031 0.000 2.238 88 N HA 0.171 4.811 4.740 -0.167 0.000 0.222 88 N C 1.207 176.798 175.510 0.134 0.000 1.133 88 N CA 0.649 53.766 53.050 0.112 0.000 0.854 88 N CB 0.590 39.204 38.487 0.211 0.000 1.041 88 N HN 0.652 nan 8.380 nan 0.000 0.510 89 S N -0.366 115.372 115.700 0.062 0.000 2.442 89 S HA -0.074 4.295 4.470 -0.167 0.000 0.236 89 S C 1.277 175.896 174.600 0.032 0.000 1.007 89 S CA 0.694 58.925 58.200 0.050 0.000 0.965 89 S CB -0.151 63.062 63.200 0.022 0.000 0.773 89 S HN 0.333 nan 8.310 nan 0.000 0.504 90 N N 0.749 119.454 118.700 0.009 0.000 2.276 90 N HA 0.164 4.804 4.740 -0.167 0.000 0.212 90 N C -0.865 174.610 175.510 -0.058 0.000 1.127 90 N CA -0.073 52.966 53.050 -0.019 0.000 0.834 90 N CB 0.464 38.939 38.487 -0.021 0.000 1.014 90 N HN 0.206 nan 8.380 nan 0.000 0.491 91 V N 0.693 120.558 119.914 -0.082 0.000 2.581 91 V HA 0.330 4.350 4.120 -0.167 0.000 0.303 91 V C -0.005 175.866 176.094 -0.371 0.000 1.041 91 V CA -0.731 61.402 62.300 -0.278 0.000 0.907 91 V CB 1.731 33.302 31.823 -0.420 0.000 0.994 91 V HN -0.001 nan 8.190 nan 0.000 0.442 92 S N 3.713 119.167 115.700 -0.412 0.000 2.462 92 S HA 0.724 5.094 4.470 -0.167 0.000 0.294 92 S C -0.885 173.461 174.600 -0.423 0.000 1.144 92 S CA -0.233 57.806 58.200 -0.268 0.000 1.088 92 S CB 0.543 63.666 63.200 -0.129 0.000 1.009 92 S HN 0.460 nan 8.310 nan 0.000 0.484 93 F N 2.923 122.908 119.950 0.059 0.000 2.403 93 F HA 0.480 4.918 4.527 -0.148 0.000 0.355 93 F C -0.257 175.695 175.800 0.253 0.000 1.119 93 F CA -0.697 57.389 58.000 0.143 0.000 1.007 93 F CB 0.803 39.705 39.000 -0.163 0.000 1.194 93 F HN 0.215 nan 8.300 nan 0.000 0.443 94 L N 3.440 124.940 121.223 0.462 0.000 2.313 94 L HA 0.585 4.825 4.340 -0.167 0.000 0.283 94 L C -0.120 176.933 176.870 0.304 0.000 1.013 94 L CA -0.800 54.231 54.840 0.318 0.000 0.816 94 L CB 1.947 44.120 42.059 0.189 0.000 1.236 94 L HN 0.584 nan 8.230 nan 0.000 0.419 95 S N 3.498 119.358 115.700 0.268 0.000 2.462 95 S HA 0.790 5.159 4.470 -0.167 0.000 0.294 95 S C -0.607 173.994 174.600 0.002 0.000 1.144 95 S CA -0.654 57.648 58.200 0.169 0.000 1.088 95 S CB 1.389 64.776 63.200 0.312 0.000 1.009 95 S HN 0.484 nan 8.310 nan 0.000 0.484 96 I N 2.624 123.031 120.570 -0.272 0.000 2.439 96 I HA 0.255 4.324 4.170 -0.167 0.000 0.283 96 I C -0.476 175.229 176.117 -0.687 0.000 1.023 96 I CA -0.555 60.476 61.300 -0.449 0.000 1.100 96 I CB 1.648 39.185 38.000 -0.772 0.000 1.238 96 I HN 0.679 nan 8.210 nan 0.000 0.445 97 D N 5.585 125.619 120.400 -0.609 0.000 2.346 97 D HA 0.139 4.679 4.640 -0.167 0.000 0.260 97 D C 1.022 177.071 176.300 -0.418 0.000 1.252 97 D CA 0.175 53.724 54.000 -0.751 0.000 0.895 97 D CB 1.727 42.298 40.800 -0.381 0.000 1.097 97 D HN 0.707 nan 8.370 nan 0.000 0.489 98 A N 4.044 126.623 122.820 -0.401 0.000 1.972 98 A HA -0.202 4.018 4.320 -0.167 0.000 0.219 98 A C 1.832 179.334 177.584 -0.136 0.000 1.169 98 A CA 1.567 53.507 52.037 -0.163 0.000 0.635 98 A CB -0.159 18.751 19.000 -0.150 0.000 0.810 98 A HN 0.655 nan 8.150 nan 0.000 0.446 99 D N -0.468 119.823 120.400 -0.181 0.000 2.149 99 D HA -0.093 4.447 4.640 -0.167 0.000 0.201 99 D C 1.827 178.110 176.300 -0.028 0.000 0.972 99 D CA 1.311 55.276 54.000 -0.058 0.000 0.835 99 D CB -0.103 40.704 40.800 0.012 0.000 0.966 99 D HN 0.594 nan 8.370 nan 0.000 0.476 100 E N -0.779 119.382 120.200 -0.065 0.000 2.435 100 E HA 0.021 4.271 4.350 -0.167 0.000 0.195 100 E C -0.055 176.524 176.600 -0.036 0.000 1.029 100 E CA 0.312 56.692 56.400 -0.034 0.000 0.865 100 E CB 0.038 29.716 29.700 -0.037 0.000 0.833 100 E HN 0.299 nan 8.360 nan 0.000 0.510 101 N N -0.037 118.630 118.700 -0.055 0.000 2.813 101 N HA 0.128 4.768 4.740 -0.167 0.000 0.282 101 N C 0.035 175.527 175.510 -0.030 0.000 1.748 101 N CA -0.109 52.913 53.050 -0.046 0.000 0.860 101 N CB 1.375 39.817 38.487 -0.075 0.000 1.204 101 N HN -0.154 nan 8.380 nan 0.000 0.490 102 S N 0.634 116.320 115.700 -0.023 0.000 2.359 102 S HA -0.196 4.174 4.470 -0.167 0.000 0.224 102 S C 1.569 176.153 174.600 -0.027 0.000 1.035 102 S CA 1.424 59.610 58.200 -0.022 0.000 1.018 102 S CB -0.046 63.145 63.200 -0.015 0.000 0.876 102 S HN 0.503 nan 8.310 nan 0.000 0.448 103 E N 1.166 121.350 120.200 -0.027 0.000 2.110 103 E HA -0.031 4.219 4.350 -0.167 0.000 0.193 103 E C 1.922 178.492 176.600 -0.049 0.000 0.988 103 E CA 0.839 57.218 56.400 -0.034 0.000 0.804 103 E CB -0.352 29.335 29.700 -0.023 0.000 0.745 103 E HN 0.521 nan 8.360 nan 0.000 0.458 104 I N 0.305 120.842 120.570 -0.054 0.000 2.252 104 I HA -0.228 3.842 4.170 -0.167 0.000 0.245 104 I C 2.047 178.237 176.117 0.123 0.000 1.102 104 I CA 0.837 62.103 61.300 -0.056 0.000 1.385 104 I CB -0.195 37.663 38.000 -0.237 0.000 1.064 104 I HN 0.008 nan 8.210 nan 0.000 0.414 105 S N 0.212 115.963 115.700 0.084 0.000 2.368 105 S HA -0.249 4.121 4.470 -0.167 0.000 0.225 105 S C 1.953 176.508 174.600 -0.075 0.000 1.030 105 S CA 1.509 59.706 58.200 -0.004 0.000 0.999 105 S CB -0.315 62.855 63.200 -0.049 0.000 0.844 105 S HN 0.476 nan 8.310 nan 0.000 0.459 106 E N 0.731 120.892 120.200 -0.064 0.000 2.077 106 E HA -0.187 4.063 4.350 -0.167 0.000 0.193 106 E C 2.098 178.630 176.600 -0.114 0.000 0.989 106 E CA 1.024 57.374 56.400 -0.084 0.000 0.800 106 E CB -0.179 29.480 29.700 -0.068 0.000 0.746 106 E HN 0.340 nan 8.360 nan 0.000 0.452 107 L N 0.054 121.189 121.223 -0.145 0.000 2.042 107 L HA -0.140 4.100 4.340 -0.167 0.000 0.210 107 L C 1.573 178.187 176.870 -0.427 0.000 1.076 107 L CA 1.740 56.396 54.840 -0.306 0.000 0.749 107 L CB -0.381 41.428 42.059 -0.416 0.000 0.893 107 L HN 0.133 nan 8.230 nan 0.000 0.432 108 F N 0.235 120.127 119.950 -0.097 0.000 2.732 108 F HA 0.190 4.609 4.527 -0.178 0.000 0.303 108 F C 0.915 176.587 175.800 -0.213 0.000 1.110 108 F CA -0.121 57.804 58.000 -0.126 0.000 1.355 108 F CB -0.516 38.391 39.000 -0.156 0.000 1.081 108 F HN 0.120 nan 8.300 nan 0.000 0.565 109 E N 0.932 121.074 120.200 -0.097 0.000 2.297 109 E HA -0.214 4.036 4.350 -0.167 0.000 0.228 109 E C -0.368 176.081 176.600 -0.253 0.000 1.213 109 E CA -0.174 56.141 56.400 -0.141 0.000 0.712 109 E CB -1.238 28.405 29.700 -0.096 0.000 1.202 109 E HN 0.152 nan 8.360 nan 0.000 0.376 110 I N 1.109 121.470 120.570 -0.348 0.000 2.598 110 I HA -0.043 4.027 4.170 -0.167 0.000 0.284 110 I C 1.663 177.553 176.117 -0.378 0.000 1.140 110 I CA 1.055 62.033 61.300 -0.537 0.000 1.420 110 I CB 0.909 38.519 38.000 -0.650 0.000 1.387 110 I HN 0.227 nan 8.210 nan 0.000 0.553 111 S N 3.679 119.132 115.700 -0.412 0.000 2.733 111 S HA 0.612 4.982 4.470 -0.167 0.000 0.247 111 S C 0.190 174.664 174.600 -0.211 0.000 1.043 111 S CA -0.060 57.991 58.200 -0.248 0.000 1.066 111 S CB 0.706 63.794 63.200 -0.188 0.000 1.045 111 S HN 0.786 nan 8.310 nan 0.000 0.586 112 A N 0.959 123.611 122.820 -0.281 0.000 2.589 112 A HA 0.728 4.948 4.320 -0.167 0.000 0.296 112 A C -0.918 176.576 177.584 -0.149 0.000 1.062 112 A CA -0.484 51.459 52.037 -0.156 0.000 0.686 112 A CB 1.347 20.302 19.000 -0.074 0.000 1.282 112 A HN 1.148 nan 8.150 nan 0.000 0.404 113 V N -0.281 119.574 119.914 -0.099 0.000 2.823 113 V HA 0.917 4.937 4.120 -0.167 0.000 0.312 113 V C -2.477 173.580 176.094 -0.062 0.000 1.072 113 V CA -1.860 60.375 62.300 -0.109 0.000 0.937 113 V CB 1.269 32.969 31.823 -0.205 0.000 1.013 113 V HN 0.868 nan 8.190 nan 0.000 0.430 114 P HA 0.387 nan 4.420 nan 0.000 0.272 114 P C -1.717 175.549 177.300 -0.058 0.000 1.223 114 P CA 0.122 63.133 63.100 -0.147 0.000 0.784 114 P CB 0.702 32.367 31.700 -0.058 0.000 0.923 115 Y N 0.621 120.713 120.300 -0.346 0.000 2.504 115 Y HA 0.488 4.937 4.550 -0.168 0.000 0.344 115 Y C -1.361 174.382 175.900 -0.263 0.000 1.023 115 Y CA -1.034 56.941 58.100 -0.208 0.000 1.020 115 Y CB 1.522 39.885 38.460 -0.163 0.000 1.282 115 Y HN 0.177 nan 8.280 nan 0.000 0.454 116 F N 5.751 125.576 119.950 -0.208 0.000 2.469 116 F HA 0.703 5.128 4.527 -0.171 0.000 0.332 116 F C -0.524 175.212 175.800 -0.107 0.000 1.103 116 F CA -0.802 57.173 58.000 -0.041 0.000 0.979 116 F CB 1.494 40.502 39.000 0.014 0.000 1.137 116 F HN 0.184 nan 8.300 nan 0.000 0.463 117 I N 4.435 125.170 120.570 0.275 0.000 2.533 117 I HA 0.413 4.483 4.170 -0.167 0.000 0.290 117 I C -0.931 175.297 176.117 0.184 0.000 1.056 117 I CA -0.591 60.815 61.300 0.177 0.000 1.057 117 I CB 2.284 40.356 38.000 0.120 0.000 1.240 117 I HN 0.397 nan 8.210 nan 0.000 0.423 118 I N 6.645 127.306 120.570 0.150 0.000 2.354 118 I HA 0.487 4.557 4.170 -0.167 0.000 0.292 118 I C -0.407 175.785 176.117 0.125 0.000 0.989 118 I CA -0.466 60.907 61.300 0.122 0.000 1.188 118 I CB 1.629 39.678 38.000 0.081 0.000 1.342 118 I HN 0.366 nan 8.210 nan 0.000 0.457 119 I N 5.480 126.123 120.570 0.121 0.000 2.693 119 I HA 0.458 4.527 4.170 -0.167 0.000 0.303 119 I C -0.475 175.740 176.117 0.164 0.000 1.025 119 I CA -0.633 60.757 61.300 0.149 0.000 1.086 119 I CB 2.205 40.300 38.000 0.158 0.000 1.268 119 I HN 0.571 nan 8.210 nan 0.000 0.440 120 H N 5.414 124.502 119.070 0.030 0.000 3.087 120 H HA 0.219 4.745 4.556 -0.051 0.000 0.348 120 H C -0.872 174.461 175.328 0.007 0.000 1.092 120 H CA -0.634 55.415 56.048 0.001 0.000 1.285 120 H CB 1.512 31.271 29.762 -0.005 0.000 1.875 120 H HN 0.614 nan 8.280 nan 0.000 0.512 121 K N 2.942 123.081 120.400 -0.434 0.000 3.035 121 K HA -0.222 3.998 4.320 -0.167 0.000 0.262 121 K C 0.755 177.281 176.600 -0.124 0.000 1.024 121 K CA 0.976 57.068 56.287 -0.326 0.000 0.748 121 K CB -1.454 30.804 32.500 -0.405 0.000 1.247 121 K HN 1.071 nan 8.250 nan 0.000 0.482 122 G N -0.853 107.911 108.800 -0.061 0.000 2.148 122 G HA2 -0.322 3.538 3.960 -0.167 0.000 0.254 122 G HA3 -0.322 3.538 3.960 -0.167 0.000 0.254 122 G C 0.025 174.957 174.900 0.052 0.000 0.981 122 G CA 0.699 45.801 45.100 0.003 0.000 0.670 122 G HN 0.466 nan 8.290 nan 0.000 0.528 123 T N -0.249 114.346 114.554 0.069 0.000 2.900 123 T HA 0.626 4.876 4.350 -0.167 0.000 0.295 123 T C 0.292 175.084 174.700 0.154 0.000 1.044 123 T CA -0.657 61.506 62.100 0.104 0.000 0.995 123 T CB 0.989 69.901 68.868 0.074 0.000 1.072 123 T HN 0.398 nan 8.240 nan 0.000 0.473 124 I N 5.521 126.201 120.570 0.182 0.000 2.452 124 I HA 0.153 4.223 4.170 -0.167 0.000 0.287 124 I C 1.215 177.419 176.117 0.146 0.000 1.079 124 I CA -0.126 61.296 61.300 0.203 0.000 1.387 124 I CB 0.887 39.037 38.000 0.250 0.000 1.404 124 I HN 0.615 nan 8.210 nan 0.000 0.522 125 L N 5.182 126.483 121.223 0.131 0.000 2.130 125 L HA 0.178 4.418 4.340 -0.167 0.000 0.200 125 L C 0.809 177.729 176.870 0.083 0.000 1.075 125 L CA 0.825 55.722 54.840 0.095 0.000 0.768 125 L CB -0.145 41.958 42.059 0.073 0.000 0.933 125 L HN 0.530 nan 8.230 nan 0.000 0.451 126 K N -0.286 120.168 120.400 0.090 0.000 2.546 126 K HA 0.358 4.578 4.320 -0.167 0.000 0.264 126 K C -1.465 175.186 176.600 0.085 0.000 0.937 126 K CA -0.491 55.841 56.287 0.076 0.000 0.833 126 K CB 2.272 34.800 32.500 0.047 0.000 1.378 126 K HN -0.090 nan 8.250 nan 0.000 0.432 127 E N 2.143 122.382 120.200 0.065 0.000 2.227 127 E HA 0.493 4.743 4.350 -0.167 0.000 0.268 127 E C -1.483 175.055 176.600 -0.103 0.000 0.907 127 E CA -1.164 55.228 56.400 -0.013 0.000 0.786 127 E CB 2.350 32.120 29.700 0.116 0.000 1.191 127 E HN 0.251 nan 8.360 nan 0.000 0.411 128 L N 1.686 122.729 121.223 -0.299 0.000 2.441 128 L HA 0.224 4.464 4.340 -0.167 0.000 0.270 128 L C -0.704 175.976 176.870 -0.316 0.000 0.973 128 L CA -0.385 54.365 54.840 -0.150 0.000 0.842 128 L CB 1.943 44.031 42.059 0.049 0.000 1.239 128 L HN 0.534 nan 8.230 nan 0.000 0.406 129 S N 2.950 118.594 115.700 -0.094 0.000 3.455 129 S HA 0.368 4.737 4.470 -0.167 0.000 0.288 129 S C 1.260 175.945 174.600 0.142 0.000 1.231 129 S CA -0.082 58.190 58.200 0.120 0.000 1.031 129 S CB -0.484 62.877 63.200 0.268 0.000 1.570 129 S HN 1.509 nan 8.310 nan 0.000 0.519 130 G N 1.937 110.818 108.800 0.134 0.000 2.420 130 G HA2 -0.217 3.643 3.960 -0.167 0.000 0.305 130 G HA3 -0.217 3.643 3.960 -0.167 0.000 0.305 130 G C 0.806 175.844 174.900 0.230 0.000 0.971 130 G CA 0.409 45.617 45.100 0.180 0.000 0.843 130 G HN 1.406 nan 8.290 nan 0.000 0.512 131 A N 0.211 123.167 122.820 0.226 0.000 2.339 131 A HA 0.308 4.528 4.320 -0.167 0.000 0.907 131 A C 1.083 178.763 177.584 0.160 0.000 1.256 131 A CA 1.716 53.852 52.037 0.165 0.000 2.885 131 A CB -0.216 18.864 19.000 0.132 0.000 1.515 131 A HN 1.284 nan 8.150 nan 0.000 0.902 132 D N -2.706 117.768 120.400 0.123 0.000 2.442 132 D HA 0.506 5.046 4.640 -0.167 0.000 0.254 132 D C -2.397 173.973 176.300 0.116 0.000 1.069 132 D CA -1.774 52.291 54.000 0.107 0.000 1.017 132 D CB -0.187 40.657 40.800 0.073 0.000 1.172 132 D HN 0.067 nan 8.370 nan 0.000 0.561 133 P HA -0.189 nan 4.420 nan 0.000 0.216 133 P C 1.113 178.464 177.300 0.086 0.000 1.157 133 P CA 1.783 64.951 63.100 0.113 0.000 0.880 133 P CB 0.154 31.896 31.700 0.071 0.000 0.791 134 K N -0.404 120.023 120.400 0.046 0.000 2.057 134 K HA -0.160 4.060 4.320 -0.167 0.000 0.207 134 K C 2.053 178.653 176.600 -0.001 0.000 1.049 134 K CA 1.200 57.494 56.287 0.012 0.000 0.931 134 K CB -0.302 32.203 32.500 0.008 0.000 0.714 134 K HN 0.256 nan 8.250 nan 0.000 0.440 135 E N -0.107 120.108 120.200 0.026 0.000 2.106 135 E HA -0.204 4.046 4.350 -0.167 0.000 0.192 135 E C 1.926 178.522 176.600 -0.007 0.000 0.984 135 E CA 0.983 57.393 56.400 0.015 0.000 0.806 135 E CB -0.204 29.522 29.700 0.044 0.000 0.750 135 E HN 0.337 nan 8.360 nan 0.000 0.458 136 Y N 1.844 122.058 120.300 -0.143 0.000 2.133 136 Y HA -0.201 4.247 4.550 -0.170 0.000 0.287 136 Y C 2.248 178.031 175.900 -0.194 0.000 1.134 136 Y CA 1.042 58.973 58.100 -0.282 0.000 1.133 136 Y CB -0.496 37.705 38.460 -0.432 0.000 0.987 136 Y HN -0.235 nan 8.280 nan 0.000 0.502 137 V N -0.613 119.079 119.914 -0.370 0.000 2.407 137 V HA -0.260 3.760 4.120 -0.167 0.000 0.248 137 V C 2.675 178.602 176.094 -0.279 0.000 1.055 137 V CA 2.011 64.075 62.300 -0.395 0.000 1.049 137 V CB -1.026 30.685 31.823 -0.187 0.000 0.662 137 V HN 0.511 nan 8.190 nan 0.000 0.455 138 S N -0.179 115.413 115.700 -0.180 0.000 2.368 138 S HA -0.172 4.198 4.470 -0.167 0.000 0.224 138 S C 1.943 176.460 174.600 -0.138 0.000 1.029 138 S CA 1.862 59.988 58.200 -0.125 0.000 0.988 138 S CB -0.294 62.861 63.200 -0.075 0.000 0.838 138 S HN 0.445 nan 8.310 nan 0.000 0.462 139 L N 1.523 122.651 121.223 -0.160 0.000 2.017 139 L HA 0.047 4.287 4.340 -0.167 0.000 0.208 139 L C 2.151 178.918 176.870 -0.173 0.000 1.073 139 L CA 1.765 56.524 54.840 -0.136 0.000 0.745 139 L CB -0.984 41.011 42.059 -0.107 0.000 0.894 139 L HN 0.424 nan 8.230 nan 0.000 0.432 140 L N -0.260 120.786 121.223 -0.294 0.000 2.012 140 L HA -0.192 4.048 4.340 -0.167 0.000 0.210 140 L C 2.436 179.201 176.870 -0.175 0.000 1.073 140 L CA 1.836 56.518 54.840 -0.264 0.000 0.748 140 L CB -0.980 40.836 42.059 -0.405 0.000 0.891 140 L HN 0.340 nan 8.230 nan 0.000 0.431 141 E N -0.027 120.072 120.200 -0.168 0.000 2.106 141 E HA -0.088 4.162 4.350 -0.167 0.000 0.192 141 E C 0.718 177.261 176.600 -0.096 0.000 0.984 141 E CA 0.425 56.754 56.400 -0.118 0.000 0.806 141 E CB -0.500 29.137 29.700 -0.105 0.000 0.750 141 E HN 0.575 nan 8.360 nan 0.000 0.458 145 N N 1.281 119.934 118.700 -0.079 0.000 2.309 145 N HA 0.002 4.642 4.740 -0.167 0.000 0.182 145 N C 1.250 176.723 175.510 -0.062 0.000 1.018 145 N CA 1.766 54.778 53.050 -0.063 0.000 0.876 145 N CB 0.160 38.614 38.487 -0.054 0.000 0.972 145 N HN 0.080 nan 8.380 nan 0.000 0.434 146 S N -0.983 114.672 115.700 -0.075 0.000 2.387 146 S HA 0.073 4.443 4.470 -0.167 0.000 0.221 146 S C 0.460 175.007 174.600 -0.089 0.000 1.041 146 S CA 0.549 58.707 58.200 -0.071 0.000 0.959 146 S CB 0.202 63.361 63.200 -0.068 0.000 0.843 146 S HN 0.299 nan 8.310 nan 0.000 0.488 147 V N 2.793 122.621 119.914 -0.144 0.000 2.304 147 V HA 0.647 4.667 4.120 -0.167 0.000 0.278 147 V C -0.712 175.288 176.094 -0.158 0.000 1.018 147 V CA -0.902 61.280 62.300 -0.197 0.000 0.814 147 V CB 0.466 32.011 31.823 -0.463 0.000 1.021 147 V HN 0.501 nan 8.190 nan 0.000 0.440 148 N N 0.000 118.647 118.700 -0.089 0.000 1.763 148 N HA 0.000 4.640 4.740 -0.167 0.000 0.220 148 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 148 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 148 N HN 0.000 nan 8.380 nan 0.000 0.667