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 3iwf_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNILYKIDNQ YPYFTKNEKK IAQFILNYPH KVVNXTSQEI ANQLETSSTS DATA SEQUENCE IIRLSKKVTP GGFNELKTRL SKFLPKEVTQ YNXXXXXXXX XXXXXNKLHS DATA SEQUENCE R 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.440 177.300 0.233 0.000 1.155 2 P CA 0.000 63.193 63.100 0.154 0.000 0.800 2 P CB 0.000 31.780 31.700 0.134 0.000 0.726 3 N N 1.370 120.200 118.700 0.217 0.000 2.549 3 N HA 0.143 4.881 4.740 -0.004 0.000 0.290 3 N C -0.018 175.558 175.510 0.110 0.000 1.122 3 N CA -0.421 52.721 53.050 0.153 0.000 0.885 3 N CB 1.603 40.043 38.487 -0.079 0.000 1.455 3 N HN 0.445 nan 8.380 nan 0.000 0.521 4 I N 4.382 125.039 120.570 0.144 0.000 2.286 4 I HA -0.086 4.081 4.170 -0.004 0.000 0.248 4 I C 1.658 177.804 176.117 0.048 0.000 1.115 4 I CA 1.362 62.733 61.300 0.118 0.000 1.392 4 I CB 0.095 38.193 38.000 0.163 0.000 1.065 4 I HN 0.659 nan 8.210 nan 0.000 0.418 5 L N -1.312 119.869 121.223 -0.071 0.000 2.056 5 L HA -0.219 4.119 4.340 -0.004 0.000 0.207 5 L C 2.477 179.346 176.870 -0.001 0.000 1.078 5 L CA 1.284 56.083 54.840 -0.069 0.000 0.749 5 L CB -1.024 40.927 42.059 -0.179 0.000 0.901 5 L HN 0.267 nan 8.230 nan 0.000 0.433 6 Y N 1.324 121.530 120.300 -0.158 0.000 2.128 6 Y HA -0.335 4.219 4.550 0.005 0.000 0.284 6 Y C 2.695 178.570 175.900 -0.041 0.000 1.154 6 Y CA 1.886 59.925 58.100 -0.101 0.000 1.149 6 Y CB -0.252 38.147 38.460 -0.102 0.000 0.976 6 Y HN 0.049 nan 8.280 nan 0.000 0.505 7 K N 0.118 120.518 120.400 0.000 0.000 2.002 7 K HA -0.177 4.141 4.320 -0.004 0.000 0.209 7 K C 2.088 178.679 176.600 -0.016 0.000 1.048 7 K CA 2.172 58.427 56.287 -0.054 0.000 0.930 7 K CB -0.454 32.075 32.500 0.049 0.000 0.714 7 K HN 0.429 nan 8.250 nan 0.000 0.438 8 I N 1.358 121.964 120.570 0.059 0.000 2.226 8 I HA -0.275 3.893 4.170 -0.004 0.000 0.245 8 I C 2.084 178.220 176.117 0.032 0.000 1.100 8 I CA 1.191 62.567 61.300 0.128 0.000 1.374 8 I CB -0.379 37.739 38.000 0.197 0.000 1.057 8 I HN 0.268 nan 8.210 nan 0.000 0.413 9 D N 1.084 121.469 120.400 -0.025 0.000 2.123 9 D HA -0.179 4.459 4.640 -0.004 0.000 0.196 9 D C 1.826 178.061 176.300 -0.109 0.000 0.992 9 D CA 1.546 55.495 54.000 -0.085 0.000 0.833 9 D CB -0.297 40.453 40.800 -0.083 0.000 0.954 9 D HN 0.387 nan 8.370 nan 0.000 0.455 10 N N -0.347 118.265 118.700 -0.147 0.000 2.416 10 N HA -0.001 4.737 4.740 -0.004 0.000 0.177 10 N C 1.575 177.027 175.510 -0.097 0.000 1.036 10 N CA 0.313 53.273 53.050 -0.150 0.000 0.901 10 N CB 0.231 38.559 38.487 -0.264 0.000 0.976 10 N HN 0.220 nan 8.380 nan 0.000 0.444 11 Q N -0.809 118.906 119.800 -0.141 0.000 2.354 11 Q HA -0.027 4.311 4.340 -0.004 0.000 0.203 11 Q C 1.090 176.701 176.000 -0.649 0.000 0.933 11 Q CA 0.251 55.931 55.803 -0.205 0.000 0.901 11 Q CB -0.000 28.668 28.738 -0.116 0.000 1.007 11 Q HN 0.495 nan 8.270 nan 0.000 0.495 12 Y N 2.545 122.357 120.300 -0.814 0.000 2.132 12 Y HA -0.232 4.316 4.550 -0.004 0.000 0.280 12 Y C -0.899 174.625 175.900 -0.625 0.000 1.193 12 Y CA 1.920 59.475 58.100 -0.909 0.000 1.157 12 Y CB -0.811 37.432 38.460 -0.362 0.000 0.966 12 Y HN 0.109 nan 8.280 nan 0.000 0.511 13 P HA -0.145 nan 4.420 nan 0.000 0.225 13 P C 0.275 177.209 177.300 -0.611 0.000 1.148 13 P CA 1.743 64.553 63.100 -0.484 0.000 0.779 13 P CB -0.227 31.081 31.700 -0.653 0.000 0.780 14 Y N -3.492 116.680 120.300 -0.214 0.000 2.457 14 Y HA 0.189 4.736 4.550 -0.005 0.000 0.263 14 Y C 1.026 176.963 175.900 0.062 0.000 1.164 14 Y CA -0.654 57.403 58.100 -0.072 0.000 1.274 14 Y CB -0.548 37.888 38.460 -0.040 0.000 1.097 14 Y HN -0.195 nan 8.280 nan 0.000 0.523 15 F N 1.326 121.239 119.950 -0.063 0.000 2.490 15 F HA 0.145 4.670 4.527 -0.004 0.000 0.336 15 F C 1.409 177.136 175.800 -0.121 0.000 1.178 15 F CA -1.438 56.499 58.000 -0.105 0.000 1.301 15 F CB 0.092 38.962 39.000 -0.216 0.000 1.175 15 F HN -0.091 nan 8.300 nan 0.000 0.593 16 T N -1.214 113.397 114.554 0.096 0.000 2.748 16 T HA 0.101 4.449 4.350 -0.004 0.000 0.304 16 T C 1.351 176.046 174.700 -0.008 0.000 1.041 16 T CA -0.522 61.591 62.100 0.021 0.000 1.033 16 T CB 0.615 69.479 68.868 -0.007 0.000 0.995 16 T HN 0.691 nan 8.240 nan 0.000 0.536 17 K N 0.546 120.938 120.400 -0.012 0.000 2.044 17 K HA -0.249 4.068 4.320 -0.004 0.000 0.210 17 K C 2.207 178.804 176.600 -0.005 0.000 1.049 17 K CA 2.013 58.294 56.287 -0.011 0.000 0.927 17 K CB -0.354 32.145 32.500 -0.002 0.000 0.713 17 K HN 0.682 nan 8.250 nan 0.000 0.443 18 N N 0.635 119.327 118.700 -0.013 0.000 2.142 18 N HA -0.132 4.606 4.740 -0.004 0.000 0.186 18 N C 1.309 176.808 175.510 -0.019 0.000 1.023 18 N CA 1.483 54.524 53.050 -0.015 0.000 0.852 18 N CB 0.113 38.583 38.487 -0.029 0.000 0.998 18 N HN 0.271 nan 8.380 nan 0.000 0.424 19 E N 0.089 120.258 120.200 -0.053 0.000 2.118 19 E HA -0.173 4.175 4.350 -0.004 0.000 0.195 19 E C 1.780 178.393 176.600 0.021 0.000 0.992 19 E CA 0.992 57.326 56.400 -0.109 0.000 0.804 19 E CB 0.016 29.541 29.700 -0.291 0.000 0.741 19 E HN 0.376 nan 8.360 nan 0.000 0.458 20 K N 0.831 121.247 120.400 0.025 0.000 2.057 20 K HA -0.181 4.137 4.320 -0.004 0.000 0.207 20 K C 2.171 178.907 176.600 0.227 0.000 1.049 20 K CA 1.100 57.376 56.287 -0.017 0.000 0.931 20 K CB -0.072 32.268 32.500 -0.267 0.000 0.714 20 K HN -0.052 nan 8.250 nan 0.000 0.440 21 K N 1.230 121.717 120.400 0.145 0.000 2.057 21 K HA -0.140 4.177 4.320 -0.004 0.000 0.207 21 K C 1.960 178.684 176.600 0.208 0.000 1.049 21 K CA 1.297 57.683 56.287 0.165 0.000 0.931 21 K CB -0.039 32.510 32.500 0.082 0.000 0.714 21 K HN 0.051 nan 8.250 nan 0.000 0.440 22 I N 0.702 121.370 120.570 0.164 0.000 2.202 22 I HA -0.213 3.955 4.170 -0.004 0.000 0.242 22 I C 2.491 178.790 176.117 0.304 0.000 1.091 22 I CA 1.120 62.536 61.300 0.192 0.000 1.368 22 I CB -0.359 37.697 38.000 0.094 0.000 1.058 22 I HN 0.234 nan 8.210 nan 0.000 0.410 23 A N 0.150 123.165 122.820 0.324 0.000 1.902 23 A HA -0.286 4.032 4.320 -0.004 0.000 0.217 23 A C 2.337 180.156 177.584 0.391 0.000 1.181 23 A CA 1.892 54.180 52.037 0.418 0.000 0.623 23 A CB -0.744 18.651 19.000 0.659 0.000 0.818 23 A HN 0.527 nan 8.150 nan 0.000 0.443 24 Q N -1.731 118.333 119.800 0.441 0.000 2.084 24 Q HA -0.201 4.136 4.340 -0.004 0.000 0.202 24 Q C 1.847 178.008 176.000 0.269 0.000 0.978 24 Q CA 1.821 57.788 55.803 0.273 0.000 0.844 24 Q CB -0.291 28.623 28.738 0.293 0.000 0.898 24 Q HN 0.625 nan 8.270 nan 0.000 0.426 25 F N 0.961 121.036 119.950 0.209 0.000 2.095 25 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 25 F C 1.771 177.720 175.800 0.247 0.000 1.104 25 F CA 1.481 59.633 58.000 0.252 0.000 1.232 25 F CB -0.211 38.900 39.000 0.185 0.000 0.987 25 F HN 0.078 nan 8.300 nan 0.000 0.475 26 I N -0.152 120.533 120.570 0.192 0.000 2.179 26 I HA -0.339 3.829 4.170 -0.004 0.000 0.242 26 I C 2.347 178.457 176.117 -0.012 0.000 1.088 26 I CA 1.385 62.729 61.300 0.073 0.000 1.357 26 I CB -0.585 37.522 38.000 0.179 0.000 1.051 26 I HN 0.159 nan 8.210 nan 0.000 0.409 27 L N 0.312 121.545 121.223 0.017 0.000 2.141 27 L HA -0.171 4.166 4.340 -0.004 0.000 0.209 27 L C 2.008 178.795 176.870 -0.137 0.000 1.094 27 L CA 1.129 55.938 54.840 -0.051 0.000 0.763 27 L CB -0.536 41.489 42.059 -0.058 0.000 0.908 27 L HN 0.304 nan 8.230 nan 0.000 0.437 28 N N -1.290 117.303 118.700 -0.178 0.000 2.395 28 N HA -0.038 4.699 4.740 -0.004 0.000 0.175 28 N C -0.050 175.031 175.510 -0.715 0.000 1.029 28 N CA 0.825 53.632 53.050 -0.404 0.000 0.897 28 N CB 0.278 38.546 38.487 -0.365 0.000 0.991 28 N HN 0.280 nan 8.380 nan 0.000 0.441 29 Y N -0.238 119.873 120.300 -0.316 0.000 2.517 29 Y HA 0.323 4.871 4.550 -0.003 0.000 0.330 29 Y C -1.713 174.013 175.900 -0.290 0.000 0.917 29 Y CA -1.624 56.263 58.100 -0.354 0.000 1.131 29 Y CB 1.289 39.364 38.460 -0.641 0.000 1.175 29 Y HN 0.014 nan 8.280 nan 0.000 0.620 30 P HA -0.231 nan 4.420 nan 0.000 0.219 30 P C 1.458 178.746 177.300 -0.020 0.000 1.150 30 P CA 1.779 64.852 63.100 -0.046 0.000 0.814 30 P CB 0.382 32.064 31.700 -0.030 0.000 0.787 31 H N 1.082 120.105 119.070 -0.078 0.000 2.326 31 H HA -0.031 4.522 4.556 -0.005 0.000 0.301 31 H C 2.070 177.387 175.328 -0.019 0.000 1.081 31 H CA 1.520 57.513 56.048 -0.092 0.000 1.334 31 H CB -0.043 29.668 29.762 -0.084 0.000 1.385 31 H HN 0.012 nan 8.280 nan 0.000 0.504 32 K N 0.428 120.886 120.400 0.097 0.000 2.057 32 K HA -0.084 4.233 4.320 -0.004 0.000 0.207 32 K C 2.246 178.873 176.600 0.044 0.000 1.049 32 K CA 1.224 57.564 56.287 0.089 0.000 0.931 32 K CB 0.040 32.623 32.500 0.139 0.000 0.714 32 K HN 0.089 nan 8.250 nan 0.000 0.440 33 V N 1.379 121.305 119.914 0.021 0.000 2.392 33 V HA -0.233 3.885 4.120 -0.004 0.000 0.249 33 V C 2.238 178.356 176.094 0.041 0.000 1.059 33 V CA 1.874 64.236 62.300 0.102 0.000 1.051 33 V CB -0.251 31.623 31.823 0.086 0.000 0.658 33 V HN 0.425 nan 8.190 nan 0.000 0.455 34 V N -1.931 117.947 119.914 -0.060 0.000 3.078 34 V HA 0.013 4.131 4.120 -0.004 0.000 0.265 34 V C 0.943 177.007 176.094 -0.050 0.000 1.122 34 V CA 1.093 63.339 62.300 -0.091 0.000 1.141 34 V CB -0.723 31.033 31.823 -0.113 0.000 0.735 34 V HN 0.559 nan 8.190 nan 0.000 0.498 38 S N -0.216 115.406 115.700 -0.131 0.000 2.383 38 S HA -0.178 4.290 4.470 -0.004 0.000 0.229 38 S C 1.767 176.227 174.600 -0.233 0.000 1.030 38 S CA 2.357 60.238 58.200 -0.531 0.000 1.002 38 S CB -0.642 62.118 63.200 -0.734 0.000 0.829 38 S HN 0.700 nan 8.310 nan 0.000 0.467 39 Q N 0.897 120.621 119.800 -0.127 0.000 2.119 39 Q HA 0.006 4.344 4.340 -0.004 0.000 0.201 39 Q C 2.145 178.104 176.000 -0.068 0.000 0.972 39 Q CA 1.656 57.406 55.803 -0.088 0.000 0.847 39 Q CB -0.255 28.451 28.738 -0.053 0.000 0.903 39 Q HN 0.652 nan 8.270 nan 0.000 0.433 40 E N 0.030 120.210 120.200 -0.033 0.000 2.077 40 E HA -0.157 4.190 4.350 -0.004 0.000 0.193 40 E C 1.853 178.418 176.600 -0.058 0.000 0.989 40 E CA 1.002 57.391 56.400 -0.020 0.000 0.800 40 E CB -0.123 29.596 29.700 0.032 0.000 0.746 40 E HN 0.356 nan 8.360 nan 0.000 0.452 41 I N 1.001 121.539 120.570 -0.052 0.000 2.252 41 I HA -0.255 3.912 4.170 -0.004 0.000 0.245 41 I C 2.547 178.540 176.117 -0.208 0.000 1.102 41 I CA 0.842 62.062 61.300 -0.134 0.000 1.385 41 I CB -0.328 37.669 38.000 -0.004 0.000 1.064 41 I HN 0.087 nan 8.210 nan 0.000 0.414 42 A N 1.158 123.885 122.820 -0.155 0.000 1.908 42 A HA -0.236 4.082 4.320 -0.004 0.000 0.218 42 A C 2.072 179.578 177.584 -0.131 0.000 1.181 42 A CA 2.075 54.027 52.037 -0.141 0.000 0.627 42 A CB -0.688 18.239 19.000 -0.121 0.000 0.818 42 A HN 0.415 nan 8.150 nan 0.000 0.445 43 N N -0.596 118.035 118.700 -0.116 0.000 2.142 43 N HA -0.172 4.566 4.740 -0.004 0.000 0.186 43 N C 1.879 177.315 175.510 -0.124 0.000 1.023 43 N CA 1.653 54.644 53.050 -0.098 0.000 0.852 43 N CB -0.478 37.965 38.487 -0.073 0.000 0.998 43 N HN 0.765 nan 8.380 nan 0.000 0.424 44 Q N 0.508 120.202 119.800 -0.177 0.000 2.124 44 Q HA 0.037 4.375 4.340 -0.004 0.000 0.202 44 Q C 1.331 177.183 176.000 -0.247 0.000 0.977 44 Q CA 1.157 56.822 55.803 -0.230 0.000 0.850 44 Q CB 0.037 28.558 28.738 -0.362 0.000 0.901 44 Q HN 0.338 nan 8.270 nan 0.000 0.429 45 L N 0.316 121.380 121.223 -0.265 0.000 2.667 45 L HA 0.161 4.499 4.340 -0.004 0.000 0.232 45 L C -0.320 176.479 176.870 -0.118 0.000 1.138 45 L CA -0.098 54.618 54.840 -0.208 0.000 0.921 45 L CB 0.137 42.054 42.059 -0.238 0.000 1.180 45 L HN 0.210 nan 8.230 nan 0.000 0.487 46 E N 0.667 120.803 120.200 -0.106 0.000 2.297 46 E HA -0.215 4.133 4.350 -0.004 0.000 0.228 46 E C 0.228 176.788 176.600 -0.066 0.000 1.213 46 E CA 0.969 57.325 56.400 -0.073 0.000 0.712 46 E CB -1.725 27.942 29.700 -0.054 0.000 1.202 46 E HN 0.438 nan 8.360 nan 0.000 0.376 47 T N -1.280 113.227 114.554 -0.079 0.000 2.669 47 T HA 0.527 4.875 4.350 -0.004 0.000 0.283 47 T C -0.556 174.098 174.700 -0.076 0.000 1.019 47 T CA 0.174 62.232 62.100 -0.070 0.000 1.039 47 T CB 1.629 70.456 68.868 -0.069 0.000 1.374 47 T HN 0.213 nan 8.240 nan 0.000 0.523 48 S N 0.347 116.003 115.700 -0.073 0.000 2.654 48 S HA 0.396 4.864 4.470 -0.004 0.000 0.283 48 S C 1.607 176.148 174.600 -0.098 0.000 1.180 48 S CA 0.154 58.309 58.200 -0.076 0.000 1.021 48 S CB 1.262 64.424 63.200 -0.063 0.000 1.018 48 S HN 0.943 nan 8.310 nan 0.000 0.532 49 S N 1.037 116.674 115.700 -0.105 0.000 2.368 49 S HA -0.188 4.280 4.470 -0.004 0.000 0.225 49 S C 1.942 176.455 174.600 -0.144 0.000 1.030 49 S CA 1.619 59.734 58.200 -0.142 0.000 0.999 49 S CB -1.933 61.188 63.200 -0.132 0.000 0.844 49 S HN 1.064 nan 8.310 nan 0.000 0.459 50 T N -0.687 113.806 114.554 -0.102 0.000 2.881 50 T HA -0.050 4.298 4.350 -0.004 0.000 0.270 50 T C 1.926 176.574 174.700 -0.086 0.000 1.068 50 T CA 1.455 63.504 62.100 -0.086 0.000 1.131 50 T CB -0.897 67.935 68.868 -0.061 0.000 0.871 50 T HN 0.398 nan 8.240 nan 0.000 0.479 51 S N 0.704 116.352 115.700 -0.088 0.000 2.368 51 S HA -0.044 4.424 4.470 -0.004 0.000 0.225 51 S C 1.949 176.493 174.600 -0.092 0.000 1.030 51 S CA 0.934 59.085 58.200 -0.082 0.000 0.999 51 S CB -0.455 62.700 63.200 -0.075 0.000 0.844 51 S HN 0.450 nan 8.310 nan 0.000 0.459 52 I N 2.125 122.620 120.570 -0.125 0.000 2.252 52 I HA -0.105 4.063 4.170 -0.004 0.000 0.245 52 I C 2.180 178.214 176.117 -0.138 0.000 1.102 52 I CA 0.946 62.159 61.300 -0.146 0.000 1.385 52 I CB -1.406 36.429 38.000 -0.274 0.000 1.064 52 I HN 0.320 nan 8.210 nan 0.000 0.414 53 I N 0.871 121.342 120.570 -0.164 0.000 2.179 53 I HA -0.242 3.926 4.170 -0.004 0.000 0.242 53 I C 2.706 178.807 176.117 -0.027 0.000 1.088 53 I CA 1.349 62.597 61.300 -0.086 0.000 1.357 53 I CB -1.123 36.825 38.000 -0.087 0.000 1.051 53 I HN 0.286 nan 8.210 nan 0.000 0.409 54 R N 0.206 120.676 120.500 -0.049 0.000 2.081 54 R HA -0.147 4.191 4.340 -0.004 0.000 0.235 54 R C 2.264 178.530 176.300 -0.056 0.000 1.131 54 R CA 0.962 57.035 56.100 -0.045 0.000 0.960 54 R CB -0.443 29.823 30.300 -0.057 0.000 0.856 54 R HN 0.308 nan 8.270 nan 0.000 0.436 55 L N 0.939 122.119 121.223 -0.071 0.000 2.017 55 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 55 L C 1.821 178.674 176.870 -0.029 0.000 1.073 55 L CA 1.915 56.693 54.840 -0.104 0.000 0.745 55 L CB -0.754 41.248 42.059 -0.094 0.000 0.894 55 L HN 0.130 nan 8.230 nan 0.000 0.432 56 S N 0.272 116.003 115.700 0.050 0.000 2.365 56 S HA -0.225 4.243 4.470 -0.004 0.000 0.225 56 S C 1.821 176.470 174.600 0.083 0.000 1.039 56 S CA 1.649 59.924 58.200 0.124 0.000 1.033 56 S CB -0.167 63.184 63.200 0.253 0.000 0.887 56 S HN 0.455 nan 8.310 nan 0.000 0.447 57 K N 0.952 121.384 120.400 0.053 0.000 2.211 57 K HA -0.035 4.283 4.320 -0.004 0.000 0.203 57 K C 2.201 178.815 176.600 0.023 0.000 1.050 57 K CA 0.811 57.122 56.287 0.039 0.000 0.945 57 K CB -0.079 32.436 32.500 0.025 0.000 0.732 57 K HN 0.254 nan 8.250 nan 0.000 0.451 58 K N 1.243 121.640 120.400 -0.004 0.000 2.097 58 K HA -0.114 4.204 4.320 -0.004 0.000 0.205 58 K C 1.890 178.508 176.600 0.031 0.000 1.050 58 K CA 1.426 57.704 56.287 -0.015 0.000 0.938 58 K CB 0.193 32.634 32.500 -0.099 0.000 0.718 58 K HN 0.118 nan 8.250 nan 0.000 0.442 59 V N -2.639 117.305 119.914 0.050 0.000 3.174 59 V HA 0.143 4.260 4.120 -0.004 0.000 0.254 59 V C 0.726 176.877 176.094 0.095 0.000 1.120 59 V CA 0.603 62.967 62.300 0.106 0.000 1.114 59 V CB 0.502 32.415 31.823 0.151 0.000 0.756 59 V HN 0.181 nan 8.190 nan 0.000 0.467 60 T N -0.016 114.585 114.554 0.079 0.000 2.993 60 T HA 0.530 4.878 4.350 -0.004 0.000 0.312 60 T C -2.517 172.218 174.700 0.059 0.000 1.115 60 T CA -0.779 61.364 62.100 0.072 0.000 1.027 60 T CB 2.037 70.952 68.868 0.078 0.000 1.116 60 T HN 0.009 nan 8.240 nan 0.000 0.464 61 P HA 0.051 nan 4.420 nan 0.000 0.216 61 P C 1.301 178.626 177.300 0.041 0.000 1.150 61 P CA 0.914 64.039 63.100 0.041 0.000 0.837 61 P CB 0.047 31.768 31.700 0.035 0.000 0.786 62 G N -1.815 107.012 108.800 0.043 0.000 3.026 62 G HA2 0.325 4.282 3.960 -0.004 0.000 0.208 62 G HA3 0.325 4.282 3.960 -0.004 0.000 0.208 62 G C 0.862 175.798 174.900 0.060 0.000 1.169 62 G CA 0.374 45.500 45.100 0.043 0.000 0.788 62 G HN 0.529 nan 8.290 nan 0.000 0.533 63 G N 0.024 108.868 108.800 0.074 0.000 2.552 63 G HA2 -0.341 3.616 3.960 -0.004 0.000 0.265 63 G HA3 -0.341 3.616 3.960 -0.004 0.000 0.265 63 G C 0.727 175.724 174.900 0.161 0.000 1.234 63 G CA 0.268 45.435 45.100 0.113 0.000 0.944 63 G HN 0.459 nan 8.290 nan 0.000 0.568 64 F N 2.439 122.405 119.950 0.026 0.000 2.102 64 F HA -0.087 4.439 4.527 -0.002 0.000 0.298 64 F C 2.679 178.500 175.800 0.036 0.000 1.105 64 F CA 2.411 60.431 58.000 0.034 0.000 1.239 64 F CB -0.440 38.578 39.000 0.029 0.000 0.991 64 F HN 0.601 nan 8.300 nan 0.000 0.474 65 N N 0.728 119.432 118.700 0.007 0.000 2.094 65 N HA -0.285 4.453 4.740 -0.004 0.000 0.191 65 N C 1.951 177.405 175.510 -0.093 0.000 1.023 65 N CA 1.962 54.960 53.050 -0.087 0.000 0.857 65 N CB -0.488 38.002 38.487 0.005 0.000 1.013 65 N HN 0.624 nan 8.380 nan 0.000 0.426 66 E N -0.107 120.076 120.200 -0.028 0.000 2.152 66 E HA -0.131 4.216 4.350 -0.004 0.000 0.192 66 E C 2.208 178.796 176.600 -0.021 0.000 0.983 66 E CA 0.310 56.702 56.400 -0.014 0.000 0.818 66 E CB -0.085 29.627 29.700 0.020 0.000 0.758 66 E HN 0.286 nan 8.360 nan 0.000 0.467 67 L N 1.632 122.839 121.223 -0.026 0.000 2.012 67 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 67 L C 1.955 178.780 176.870 -0.075 0.000 1.073 67 L CA 1.956 56.787 54.840 -0.015 0.000 0.748 67 L CB -0.272 41.800 42.059 0.020 0.000 0.891 67 L HN -0.028 nan 8.230 nan 0.000 0.431 68 K N -1.029 119.245 120.400 -0.210 0.000 2.097 68 K HA -0.133 4.185 4.320 -0.004 0.000 0.205 68 K C 1.990 178.530 176.600 -0.100 0.000 1.050 68 K CA 1.803 57.969 56.287 -0.203 0.000 0.938 68 K CB -0.455 31.837 32.500 -0.346 0.000 0.718 68 K HN 0.676 nan 8.250 nan 0.000 0.442 69 T N -0.784 113.721 114.554 -0.081 0.000 2.821 69 T HA -0.094 4.254 4.350 -0.004 0.000 0.267 69 T C 1.956 176.636 174.700 -0.034 0.000 1.046 69 T CA 0.700 62.771 62.100 -0.049 0.000 1.139 69 T CB -0.105 68.738 68.868 -0.041 0.000 0.871 69 T HN 0.150 nan 8.240 nan 0.000 0.454 70 R N 0.649 121.147 120.500 -0.003 0.000 2.075 70 R HA 0.167 4.505 4.340 -0.004 0.000 0.232 70 R C 2.630 178.992 176.300 0.102 0.000 1.126 70 R CA 1.300 57.427 56.100 0.045 0.000 0.963 70 R CB -0.666 29.696 30.300 0.103 0.000 0.858 70 R HN 0.377 nan 8.270 nan 0.000 0.435 71 L N 0.760 122.044 121.223 0.102 0.000 2.042 71 L HA -0.212 4.125 4.340 -0.004 0.000 0.210 71 L C 2.678 179.594 176.870 0.078 0.000 1.076 71 L CA 1.645 56.572 54.840 0.144 0.000 0.749 71 L CB -0.631 41.458 42.059 0.050 0.000 0.893 71 L HN 0.319 nan 8.230 nan 0.000 0.432 72 S N 0.148 115.843 115.700 -0.009 0.000 2.419 72 S HA -0.224 4.244 4.470 -0.004 0.000 0.233 72 S C 2.267 176.826 174.600 -0.068 0.000 1.016 72 S CA 1.371 59.555 58.200 -0.027 0.000 0.974 72 S CB -0.468 62.735 63.200 0.004 0.000 0.786 72 S HN 0.406 nan 8.310 nan 0.000 0.492 73 K N 0.541 120.827 120.400 -0.189 0.000 2.280 73 K HA 0.142 4.460 4.320 -0.004 0.000 0.202 73 K C 1.362 177.642 176.600 -0.533 0.000 1.047 73 K CA 1.395 57.439 56.287 -0.405 0.000 0.942 73 K CB -1.158 30.971 32.500 -0.617 0.000 0.739 73 K HN 0.689 nan 8.250 nan 0.000 0.457 74 F N -0.234 119.708 119.950 -0.013 0.000 2.664 74 F HA 0.385 4.905 4.527 -0.011 0.000 0.303 74 F C 0.567 176.350 175.800 -0.028 0.000 1.092 74 F CA -0.661 57.328 58.000 -0.019 0.000 1.305 74 F CB 0.076 39.064 39.000 -0.020 0.000 1.054 74 F HN -0.052 nan 8.300 nan 0.000 0.565 75 L N 0.503 121.764 121.223 0.063 0.000 2.365 75 L HA 0.468 4.805 4.340 -0.004 0.000 0.267 75 L C -2.076 174.829 176.870 0.059 0.000 1.033 75 L CA -2.185 52.661 54.840 0.010 0.000 0.802 75 L CB 0.632 42.573 42.059 -0.197 0.000 1.267 75 L HN -0.237 nan 8.230 nan 0.000 0.457 76 P HA 0.083 nan 4.420 nan 0.000 0.268 76 P C -1.073 176.333 177.300 0.176 0.000 1.205 76 P CA -0.150 63.023 63.100 0.121 0.000 0.771 76 P CB 0.337 32.108 31.700 0.118 0.000 0.858 77 K N 2.023 122.478 120.400 0.091 0.000 2.258 77 K HA 0.167 4.484 4.320 -0.004 0.000 0.264 77 K C 0.277 176.904 176.600 0.044 0.000 1.007 77 K CA -0.063 56.259 56.287 0.059 0.000 0.941 77 K CB 0.482 32.989 32.500 0.012 0.000 0.966 77 K HN 0.472 nan 8.250 nan 0.000 0.480 78 E N 0.941 121.143 120.200 0.004 0.000 2.202 78 E HA 0.192 4.540 4.350 -0.004 0.000 0.272 78 E C -0.781 175.777 176.600 -0.070 0.000 0.951 78 E CA -0.837 55.549 56.400 -0.024 0.000 0.813 78 E CB 1.885 31.551 29.700 -0.056 0.000 1.151 78 E HN 0.152 nan 8.360 nan 0.000 0.398 79 V N 2.745 122.583 119.914 -0.125 0.000 2.572 79 V HA -0.059 4.059 4.120 -0.004 0.000 0.291 79 V C 1.440 177.385 176.094 -0.248 0.000 1.039 79 V CA 0.608 62.730 62.300 -0.296 0.000 1.055 79 V CB 0.842 32.262 31.823 -0.672 0.000 0.969 79 V HN 0.954 nan 8.190 nan 0.000 0.482 80 T N 1.574 116.011 114.554 -0.195 0.000 2.901 80 T HA 0.149 4.497 4.350 -0.004 0.000 0.252 80 T C 0.737 175.389 174.700 -0.081 0.000 1.035 80 T CA 0.995 63.038 62.100 -0.095 0.000 1.142 80 T CB -0.056 68.774 68.868 -0.063 0.000 0.869 80 T HN 0.917 nan 8.240 nan 0.000 0.442 81 Q N 0.031 119.740 119.800 -0.152 0.000 2.321 81 Q HA 0.603 4.941 4.340 -0.004 0.000 0.270 81 Q C -1.538 174.360 176.000 -0.170 0.000 1.032 81 Q CA -1.041 54.724 55.803 -0.063 0.000 0.784 81 Q CB 0.565 29.291 28.738 -0.019 0.000 1.264 81 Q HN 0.682 nan 8.270 nan 0.000 0.448 82 Y N 3.025 123.323 120.300 -0.004 0.000 2.650 82 Y HA 0.302 4.851 4.550 -0.002 0.000 0.343 82 Y C 0.425 176.324 175.900 -0.002 0.000 1.078 82 Y CA -0.550 57.548 58.100 -0.002 0.000 1.356 82 Y CB 0.530 38.989 38.460 -0.002 0.000 1.204 82 Y HN 0.706 nan 8.280 nan 0.000 0.508 98 K N 0.441 120.816 120.400 -0.041 0.000 2.400 98 K HA 0.467 4.785 4.320 -0.004 0.000 0.246 98 K C -0.919 175.669 176.600 -0.020 0.000 0.995 98 K CA -0.891 55.376 56.287 -0.032 0.000 0.840 98 K CB 1.640 34.120 32.500 -0.034 0.000 1.293 98 K HN 0.210 nan 8.250 nan 0.000 0.445 99 L N 3.056 124.269 121.223 -0.017 0.000 2.559 99 L HA -0.023 4.315 4.340 -0.004 0.000 0.282 99 L C 0.692 177.576 176.870 0.023 0.000 1.232 99 L CA 0.654 55.495 54.840 0.002 0.000 0.885 99 L CB -0.135 41.916 42.059 -0.012 0.000 1.131 99 L HN 0.798 nan 8.230 nan 0.000 0.498 100 H N 3.256 122.316 119.070 -0.017 0.000 3.064 100 H HA -0.047 4.506 4.556 -0.005 0.000 0.329 100 H C 0.397 175.715 175.328 -0.017 0.000 1.020 100 H CA 0.308 56.357 56.048 0.001 0.000 1.402 100 H CB 0.792 30.566 29.762 0.020 0.000 1.379 100 H HN 0.742 nan 8.280 nan 0.000 0.594 101 S N 3.084 118.618 115.700 -0.276 0.000 2.569 101 S HA 0.465 4.933 4.470 -0.004 0.000 0.274 101 S C 0.487 175.135 174.600 0.079 0.000 1.353 101 S CA 0.183 58.325 58.200 -0.097 0.000 1.023 101 S CB 1.099 64.197 63.200 -0.170 0.000 0.876 101 S HN 1.002 nan 8.310 nan 0.000 0.540 102 R N 0.000 120.512 120.500 0.021 0.000 2.786 102 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 102 R CA 0.000 56.104 56.100 0.007 0.000 0.921 102 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 102 R HN 0.000 nan 8.270 nan 0.000 0.535