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 3ic7_1_B DATA FIRST_RESID 8 DATA SEQUENCE AIYLQIADRI CDDILLGQYE EEGRIPSVRE YAXXXXVNAN TVXRSYEYLQ DATA SEQUENCE SQEVIYNKRG IGFFVASGAK XLIHSLRKEQ FLKEEVGSFF RQLYTLGISI DATA SEQUENCE KEIEKXYYEF IQRQN 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.570 177.584 -0.024 0.000 1.274 8 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 8 A CB 0.000 18.926 19.000 -0.123 0.000 0.831 9 I N 1.028 121.620 120.570 0.037 0.000 3.226 9 I HA -0.015 4.156 4.170 0.001 0.000 0.277 9 I C 1.558 177.767 176.117 0.153 0.000 1.243 9 I CA 0.979 62.325 61.300 0.077 0.000 1.459 9 I CB -0.655 37.386 38.000 0.068 0.000 1.093 9 I HN 0.911 nan 8.210 nan 0.000 0.453 10 Y N 0.776 121.037 120.300 -0.066 0.000 2.271 10 Y HA -0.281 4.270 4.550 0.001 0.000 0.284 10 Y C 1.662 177.473 175.900 -0.148 0.000 1.189 10 Y CA 0.797 58.855 58.100 -0.071 0.000 1.229 10 Y CB 0.179 38.605 38.460 -0.058 0.000 0.973 10 Y HN 0.178 nan 8.280 nan 0.000 0.537 11 L N -2.175 119.026 121.223 -0.036 0.000 3.327 11 L HA 0.116 4.456 4.340 0.001 0.000 0.299 11 L C 1.237 178.018 176.870 -0.148 0.000 1.201 11 L CA 0.192 54.883 54.840 -0.249 0.000 1.059 11 L CB -0.885 40.932 42.059 -0.402 0.000 1.488 11 L HN 0.120 nan 8.230 nan 0.000 0.609 12 Q N 0.263 120.022 119.800 -0.068 0.000 2.488 12 Q HA 0.062 4.403 4.340 0.001 0.000 0.211 12 Q C 1.581 177.555 176.000 -0.042 0.000 0.967 12 Q CA 1.128 56.903 55.803 -0.046 0.000 0.926 12 Q CB 0.728 29.452 28.738 -0.024 0.000 0.992 12 Q HN 0.415 nan 8.270 nan 0.000 0.506 13 I N -0.729 119.812 120.570 -0.048 0.000 3.812 13 I HA 0.080 4.251 4.170 0.001 0.000 0.292 13 I C 1.890 177.983 176.117 -0.039 0.000 1.206 13 I CA 0.391 61.659 61.300 -0.052 0.000 1.370 13 I CB -0.502 37.460 38.000 -0.063 0.000 1.328 13 I HN -0.062 nan 8.210 nan 0.000 0.453 14 A N -0.055 122.748 122.820 -0.027 0.000 2.084 14 A HA -0.217 4.104 4.320 0.001 0.000 0.221 14 A C 1.735 179.357 177.584 0.062 0.000 1.161 14 A CA 2.072 54.142 52.037 0.056 0.000 0.653 14 A CB -0.565 18.493 19.000 0.097 0.000 0.802 14 A HN 0.420 nan 8.150 nan 0.000 0.457 15 D N -1.246 119.152 120.400 -0.004 0.000 2.367 15 D HA 0.033 4.673 4.640 0.001 0.000 0.207 15 D C 1.377 177.670 176.300 -0.012 0.000 1.034 15 D CA 0.162 54.165 54.000 0.005 0.000 0.861 15 D CB -0.048 40.743 40.800 -0.014 0.000 0.943 15 D HN 0.430 nan 8.370 nan 0.000 0.515 16 R N 0.240 120.728 120.500 -0.020 0.000 2.335 16 R HA 0.132 4.473 4.340 0.001 0.000 0.223 16 R C 0.712 177.005 176.300 -0.011 0.000 0.940 16 R CA 0.183 56.273 56.100 -0.018 0.000 1.086 16 R CB 0.578 30.865 30.300 -0.022 0.000 1.073 16 R HN 0.126 nan 8.270 nan 0.000 0.504 17 I N -1.350 119.207 120.570 -0.022 0.000 3.739 17 I HA -0.068 4.102 4.170 0.001 0.000 0.272 17 I C 1.812 177.883 176.117 -0.077 0.000 1.167 17 I CA 0.466 61.751 61.300 -0.024 0.000 1.386 17 I CB -0.358 37.629 38.000 -0.021 0.000 1.490 17 I HN 0.013 nan 8.210 nan 0.000 0.452 18 C N 1.345 120.618 119.300 -0.046 0.000 2.400 18 C HA -0.154 4.307 4.460 0.001 0.000 0.291 18 C C 2.082 177.007 174.990 -0.109 0.000 1.372 18 C CA 0.728 59.712 59.018 -0.056 0.000 1.800 18 C CB -1.437 26.290 27.740 -0.022 0.000 1.869 18 C HN 0.499 nan 8.230 nan 0.000 0.533 19 D N 0.883 121.212 120.400 -0.118 0.000 2.120 19 D HA -0.072 4.569 4.640 0.001 0.000 0.202 19 D C 1.681 177.865 176.300 -0.192 0.000 0.972 19 D CA 1.002 54.921 54.000 -0.134 0.000 0.837 19 D CB -0.567 40.178 40.800 -0.092 0.000 0.989 19 D HN 0.383 nan 8.370 nan 0.000 0.469 20 D N -0.025 120.198 120.400 -0.295 0.000 2.403 20 D HA -0.039 4.602 4.640 0.001 0.000 0.227 20 D C 1.715 177.658 176.300 -0.594 0.000 0.995 20 D CA 0.352 54.050 54.000 -0.503 0.000 0.928 20 D CB 0.196 40.504 40.800 -0.821 0.000 0.887 20 D HN 0.348 nan 8.370 nan 0.000 0.529 21 I N -0.451 119.906 120.570 -0.355 0.000 2.628 21 I HA -0.093 4.078 4.170 0.001 0.000 0.255 21 I C 2.183 178.250 176.117 -0.084 0.000 1.119 21 I CA 0.212 61.414 61.300 -0.163 0.000 1.448 21 I CB -0.076 37.883 38.000 -0.068 0.000 1.133 21 I HN -0.136 nan 8.210 nan 0.000 0.438 22 L N 1.027 122.186 121.223 -0.108 0.000 2.447 22 L HA -0.132 4.209 4.340 0.001 0.000 0.225 22 L C 1.766 178.608 176.870 -0.047 0.000 1.148 22 L CA 1.099 55.889 54.840 -0.083 0.000 0.808 22 L CB -0.428 41.537 42.059 -0.157 0.000 0.928 22 L HN 0.334 nan 8.230 nan 0.000 0.448 23 L N -0.718 120.464 121.223 -0.069 0.000 2.667 23 L HA 0.280 4.620 4.340 0.001 0.000 0.232 23 L C 1.530 178.393 176.870 -0.013 0.000 1.138 23 L CA 0.106 54.920 54.840 -0.043 0.000 0.921 23 L CB -0.067 41.952 42.059 -0.066 0.000 1.180 23 L HN 0.295 nan 8.230 nan 0.000 0.487 24 G N 0.350 109.151 108.800 0.001 0.000 2.269 24 G HA2 -0.345 3.616 3.960 0.001 0.000 0.277 24 G HA3 -0.345 3.616 3.960 0.001 0.000 0.277 24 G C 0.941 175.882 174.900 0.069 0.000 1.008 24 G CA 0.824 45.949 45.100 0.042 0.000 0.774 24 G HN 0.487 nan 8.290 nan 0.000 0.511 25 Q N -1.453 118.389 119.800 0.070 0.000 2.049 25 Q HA -0.014 4.327 4.340 0.001 0.000 0.198 25 Q C 0.298 176.560 176.000 0.436 0.000 0.971 25 Q CA 1.002 56.919 55.803 0.189 0.000 0.833 25 Q CB 0.169 29.002 28.738 0.157 0.000 0.896 25 Q HN 0.650 nan 8.270 nan 0.000 0.434 26 Y N 2.072 122.372 120.300 0.000 0.000 2.518 26 Y HA 0.228 4.779 4.550 0.001 0.000 0.344 26 Y C 0.190 176.101 175.900 0.019 0.000 0.982 26 Y CA -1.265 56.834 58.100 -0.001 0.000 1.234 26 Y CB -0.121 38.337 38.460 -0.002 0.000 1.114 26 Y HN -0.069 nan 8.280 nan 0.000 0.515 27 E N 2.846 123.146 120.200 0.168 0.000 2.529 27 E HA -0.061 4.290 4.350 0.001 0.000 0.259 27 E C -0.040 176.650 176.600 0.149 0.000 0.966 27 E CA 0.047 56.523 56.400 0.127 0.000 0.937 27 E CB 0.738 30.497 29.700 0.098 0.000 0.923 27 E HN 0.629 nan 8.360 nan 0.000 0.468 28 E N 3.053 123.334 120.200 0.135 0.000 2.608 28 E HA -0.148 4.203 4.350 0.001 0.000 0.259 28 E C 0.311 177.023 176.600 0.186 0.000 0.951 28 E CA 0.326 56.816 56.400 0.150 0.000 0.945 28 E CB 0.253 30.021 29.700 0.113 0.000 0.916 28 E HN 0.380 nan 8.360 nan 0.000 0.477 29 E N -0.468 119.891 120.200 0.265 0.000 3.680 29 E HA -0.206 4.145 4.350 0.001 0.000 0.309 29 E C 0.400 177.267 176.600 0.445 0.000 0.793 29 E CA 1.384 57.998 56.400 0.357 0.000 1.083 29 E CB -1.629 28.195 29.700 0.206 0.000 1.548 29 E HN 0.705 nan 8.360 nan 0.000 0.456 30 G N -0.087 108.894 108.800 0.302 0.000 2.488 30 G HA2 0.521 4.481 3.960 0.001 0.000 0.318 30 G HA3 0.521 4.481 3.960 0.001 0.000 0.318 30 G C 0.077 174.964 174.900 -0.022 0.000 1.188 30 G CA -0.583 44.627 45.100 0.183 0.000 0.944 30 G HN -0.030 nan 8.290 nan 0.000 0.495 31 R N -0.754 119.533 120.500 -0.356 0.000 2.541 31 R HA 0.654 4.994 4.340 0.001 0.000 0.263 31 R C -0.046 176.017 176.300 -0.396 0.000 1.112 31 R CA -0.318 55.343 56.100 -0.732 0.000 1.170 31 R CB 1.020 30.765 30.300 -0.926 0.000 1.167 31 R HN 0.633 nan 8.270 nan 0.000 0.582 32 I N -2.021 118.346 120.570 -0.340 0.000 3.493 32 I HA 0.590 4.760 4.170 0.001 0.000 0.315 32 I C -2.832 173.186 176.117 -0.165 0.000 1.202 32 I CA -2.722 58.411 61.300 -0.278 0.000 0.943 32 I CB 2.577 40.516 38.000 -0.102 0.000 1.349 32 I HN 0.346 nan 8.210 nan 0.000 0.480 33 P HA 0.339 nan 4.420 nan 0.000 0.292 33 P C -1.147 176.157 177.300 0.007 0.000 1.283 33 P CA -0.262 62.784 63.100 -0.090 0.000 0.835 33 P CB 1.528 33.148 31.700 -0.134 0.000 1.017 34 S N 1.157 116.831 115.700 -0.043 0.000 2.544 34 S HA -0.031 4.440 4.470 0.001 0.000 0.290 34 S C 1.692 176.263 174.600 -0.049 0.000 1.276 34 S CA -0.281 57.881 58.200 -0.063 0.000 1.075 34 S CB 0.255 63.418 63.200 -0.061 0.000 0.849 34 S HN 0.456 nan 8.310 nan 0.000 0.494 35 V N 6.200 126.019 119.914 -0.159 0.000 2.252 35 V HA -0.275 3.845 4.120 0.001 0.000 0.249 35 V C 2.432 178.464 176.094 -0.103 0.000 1.056 35 V CA 2.618 64.784 62.300 -0.223 0.000 1.022 35 V CB -0.705 30.786 31.823 -0.553 0.000 0.641 35 V HN 0.995 nan 8.190 nan 0.000 0.445 36 R N -0.182 120.249 120.500 -0.116 0.000 2.165 36 R HA -0.304 4.037 4.340 0.001 0.000 0.254 36 R C 2.012 178.292 176.300 -0.034 0.000 1.153 36 R CA 2.784 58.841 56.100 -0.072 0.000 0.971 36 R CB -0.539 29.722 30.300 -0.064 0.000 0.878 36 R HN 0.681 nan 8.270 nan 0.000 0.449 37 E N -0.547 119.637 120.200 -0.027 0.000 2.076 37 E HA -0.124 4.226 4.350 0.001 0.000 0.190 37 E C 1.430 178.047 176.600 0.029 0.000 0.979 37 E CA 0.879 57.267 56.400 -0.020 0.000 0.807 37 E CB -0.232 29.435 29.700 -0.055 0.000 0.761 37 E HN 0.339 nan 8.360 nan 0.000 0.454 38 Y N 1.155 121.431 120.300 -0.040 0.000 2.716 38 Y HA 0.107 4.657 4.550 0.001 0.000 0.302 38 Y C 0.785 176.669 175.900 -0.026 0.000 1.160 38 Y CA -0.279 57.816 58.100 -0.008 0.000 1.362 38 Y CB -0.964 37.523 38.460 0.047 0.000 0.988 38 Y HN -0.064 nan 8.280 nan 0.000 0.546 45 N N 0.718 119.422 118.700 0.006 0.000 2.367 45 N HA 0.761 5.502 4.740 0.001 0.000 0.278 45 N C -0.083 175.404 175.510 -0.039 0.000 1.117 45 N CA 0.473 53.512 53.050 -0.018 0.000 0.867 45 N CB 2.638 41.111 38.487 -0.023 0.000 1.649 45 N HN 0.333 nan 8.380 nan 0.000 0.479 46 A N 2.982 125.768 122.820 -0.056 0.000 2.551 46 A HA 0.178 4.498 4.320 0.001 0.000 0.252 46 A C 1.239 178.750 177.584 -0.121 0.000 1.199 46 A CA -0.129 51.850 52.037 -0.096 0.000 0.972 46 A CB -0.187 18.762 19.000 -0.085 0.000 1.153 46 A HN 0.787 nan 8.150 nan 0.000 0.559 47 N N 0.131 118.777 118.700 -0.091 0.000 2.081 47 N HA -0.124 4.616 4.740 0.001 0.000 0.191 47 N C 1.499 176.938 175.510 -0.118 0.000 1.053 47 N CA 2.074 55.069 53.050 -0.091 0.000 0.846 47 N CB 0.037 38.489 38.487 -0.059 0.000 1.032 47 N HN 0.275 nan 8.380 nan 0.000 0.431 48 T N 0.874 115.362 114.554 -0.109 0.000 2.977 48 T HA -0.029 4.322 4.350 0.001 0.000 0.271 48 T C 1.062 175.658 174.700 -0.174 0.000 1.105 48 T CA 0.167 62.175 62.100 -0.155 0.000 1.116 48 T CB -0.153 68.654 68.868 -0.101 0.000 0.878 48 T HN -0.016 nan 8.240 nan 0.000 0.509 52 S N 0.324 116.015 115.700 -0.015 0.000 2.336 52 S HA -0.084 4.386 4.470 0.001 0.000 0.214 52 S C 1.684 176.430 174.600 0.243 0.000 1.032 52 S CA 1.231 59.499 58.200 0.112 0.000 1.001 52 S CB -0.373 62.895 63.200 0.114 0.000 0.953 52 S HN 0.397 nan 8.310 nan 0.000 0.430 53 Y N 1.985 122.285 120.300 -0.001 0.000 2.228 53 Y HA -0.204 4.347 4.550 0.001 0.000 0.285 53 Y C 2.754 178.709 175.900 0.091 0.000 1.178 53 Y CA 1.530 59.659 58.100 0.049 0.000 1.202 53 Y CB -0.288 38.168 38.460 -0.006 0.000 0.974 53 Y HN 0.498 nan 8.280 nan 0.000 0.527 54 E N 0.253 120.589 120.200 0.226 0.000 2.013 54 E HA -0.348 4.002 4.350 0.001 0.000 0.202 54 E C 2.036 178.737 176.600 0.168 0.000 1.018 54 E CA 1.867 58.363 56.400 0.160 0.000 0.834 54 E CB -0.673 29.087 29.700 0.100 0.000 0.770 54 E HN 0.563 nan 8.360 nan 0.000 0.459 55 Y N 1.054 121.393 120.300 0.066 0.000 2.132 55 Y HA -0.240 4.310 4.550 0.001 0.000 0.280 55 Y C 2.216 178.149 175.900 0.055 0.000 1.193 55 Y CA 1.913 60.050 58.100 0.061 0.000 1.157 55 Y CB -0.261 38.234 38.460 0.057 0.000 0.966 55 Y HN 0.112 nan 8.280 nan 0.000 0.511 56 L N -0.722 120.551 121.223 0.084 0.000 2.307 56 L HA -0.115 4.226 4.340 0.001 0.000 0.211 56 L C 2.432 179.299 176.870 -0.004 0.000 1.099 56 L CA 0.988 55.828 54.840 0.001 0.000 0.816 56 L CB -0.329 41.748 42.059 0.029 0.000 0.952 56 L HN 0.289 nan 8.230 nan 0.000 0.455 57 Q N 0.091 119.924 119.800 0.056 0.000 1.994 57 Q HA -0.187 4.154 4.340 0.001 0.000 0.198 57 Q C 2.235 178.242 176.000 0.011 0.000 0.976 57 Q CA 2.023 57.867 55.803 0.070 0.000 0.828 57 Q CB 0.053 28.871 28.738 0.133 0.000 0.894 57 Q HN 0.473 nan 8.270 nan 0.000 0.432 58 S N -0.150 115.544 115.700 -0.009 0.000 2.528 58 S HA -0.104 4.366 4.470 0.001 0.000 0.244 58 S C 1.119 175.652 174.600 -0.112 0.000 0.982 58 S CA 0.674 58.849 58.200 -0.040 0.000 0.953 58 S CB 0.049 63.235 63.200 -0.023 0.000 0.754 58 S HN 0.332 nan 8.310 nan 0.000 0.529 59 Q N 0.358 120.057 119.800 -0.168 0.000 2.188 59 Q HA 0.324 4.664 4.340 0.001 0.000 0.212 59 Q C 0.228 176.174 176.000 -0.090 0.000 0.846 59 Q CA 0.167 55.849 55.803 -0.200 0.000 0.989 59 Q CB 0.003 28.501 28.738 -0.399 0.000 1.114 59 Q HN 0.815 nan 8.270 nan 0.000 0.488 60 E N -0.609 119.568 120.200 -0.039 0.000 3.680 60 E HA -0.235 4.115 4.350 0.001 0.000 0.309 60 E C 0.692 177.310 176.600 0.030 0.000 0.793 60 E CA 0.594 56.995 56.400 0.002 0.000 1.083 60 E CB -0.986 28.708 29.700 -0.009 0.000 1.548 60 E HN 0.182 nan 8.360 nan 0.000 0.456 61 V N 0.207 120.130 119.914 0.016 0.000 2.515 61 V HA -0.074 4.047 4.120 0.001 0.000 0.250 61 V C 1.430 177.578 176.094 0.091 0.000 1.058 61 V CA 2.117 64.441 62.300 0.040 0.000 1.064 61 V CB -0.617 31.214 31.823 0.013 0.000 0.675 61 V HN 0.410 nan 8.190 nan 0.000 0.461 62 I N -3.135 117.496 120.570 0.103 0.000 3.191 62 I HA 0.673 4.844 4.170 0.001 0.000 0.313 62 I C -0.739 175.472 176.117 0.156 0.000 1.193 62 I CA -1.264 60.119 61.300 0.139 0.000 0.968 62 I CB 2.260 40.319 38.000 0.098 0.000 1.262 62 I HN 0.130 nan 8.210 nan 0.000 0.456 63 Y N 0.612 120.885 120.300 -0.045 0.000 2.715 63 Y HA 0.743 5.294 4.550 0.001 0.000 0.331 63 Y C -1.569 174.078 175.900 -0.422 0.000 1.197 63 Y CA -1.184 56.822 58.100 -0.156 0.000 1.079 63 Y CB 1.122 39.513 38.460 -0.116 0.000 1.298 63 Y HN 0.715 nan 8.280 nan 0.000 0.477 64 N N 0.650 119.200 118.700 -0.250 0.000 2.310 64 N HA 0.340 5.081 4.740 0.001 0.000 0.292 64 N C -2.177 173.240 175.510 -0.155 0.000 1.049 64 N CA -0.829 51.920 53.050 -0.501 0.000 0.849 64 N CB 2.077 40.339 38.487 -0.375 0.000 1.532 64 N HN 0.727 nan 8.380 nan 0.000 0.479 65 K N 1.910 122.230 120.400 -0.133 0.000 2.206 65 K HA 0.342 4.663 4.320 0.001 0.000 0.264 65 K C -0.486 176.127 176.600 0.021 0.000 0.967 65 K CA -0.939 55.338 56.287 -0.017 0.000 0.844 65 K CB 1.487 33.990 32.500 0.005 0.000 1.099 65 K HN 0.304 nan 8.250 nan 0.000 0.441 66 R N 1.360 121.874 120.500 0.023 0.000 2.435 66 R HA 0.066 4.406 4.340 0.001 0.000 0.325 66 R C 0.732 177.063 176.300 0.051 0.000 1.149 66 R CA 1.104 57.227 56.100 0.038 0.000 0.995 66 R CB -0.905 29.411 30.300 0.027 0.000 1.008 66 R HN 0.977 nan 8.270 nan 0.000 0.470 67 G N 3.181 112.025 108.800 0.073 0.000 2.213 67 G HA2 -0.274 3.686 3.960 0.001 0.000 0.226 67 G HA3 -0.274 3.686 3.960 0.001 0.000 0.226 67 G C 0.690 175.642 174.900 0.087 0.000 0.992 67 G CA 0.132 45.275 45.100 0.073 0.000 0.632 67 G HN 0.548 nan 8.290 nan 0.000 0.511 68 I N 0.554 121.186 120.570 0.105 0.000 2.364 68 I HA 0.473 4.643 4.170 0.001 0.000 0.241 68 I C 1.614 177.834 176.117 0.171 0.000 1.082 68 I CA 2.117 63.494 61.300 0.128 0.000 1.401 68 I CB 0.461 38.547 38.000 0.144 0.000 1.126 68 I HN 0.840 nan 8.210 nan 0.000 0.429 69 G N -0.400 108.541 108.800 0.236 0.000 2.302 69 G HA2 0.036 3.997 3.960 0.001 0.000 0.264 69 G HA3 0.036 3.997 3.960 0.001 0.000 0.264 69 G C -1.659 173.473 174.900 0.387 0.000 1.335 69 G CA -0.787 44.528 45.100 0.358 0.000 0.982 69 G HN -0.070 nan 8.290 nan 0.000 0.473 70 F N 0.440 120.396 119.950 0.011 0.000 2.518 70 F HA 0.810 5.338 4.527 0.001 0.000 0.323 70 F C -0.127 175.558 175.800 -0.191 0.000 1.129 70 F CA -0.732 57.258 58.000 -0.018 0.000 0.920 70 F CB 1.828 40.835 39.000 0.012 0.000 1.160 70 F HN 0.387 nan 8.300 nan 0.000 0.440 71 F N 1.616 121.302 119.950 -0.440 0.000 2.575 71 F HA 0.661 5.188 4.527 0.001 0.000 0.330 71 F C -0.272 175.374 175.800 -0.257 0.000 1.056 71 F CA -1.541 56.221 58.000 -0.396 0.000 0.964 71 F CB 1.497 40.148 39.000 -0.581 0.000 1.258 71 F HN -0.099 nan 8.300 nan 0.000 0.484 72 V N 2.324 122.342 119.914 0.173 0.000 2.432 72 V HA 0.375 4.496 4.120 0.001 0.000 0.271 72 V C 0.298 176.599 176.094 0.345 0.000 1.046 72 V CA -0.946 61.480 62.300 0.210 0.000 0.945 72 V CB 0.755 32.695 31.823 0.195 0.000 0.992 72 V HN 0.823 nan 8.190 nan 0.000 0.471 73 A N 5.069 128.103 122.820 0.356 0.000 2.546 73 A HA 0.335 4.656 4.320 0.001 0.000 0.243 73 A C 0.973 178.665 177.584 0.180 0.000 1.063 73 A CA 0.221 52.450 52.037 0.320 0.000 0.757 73 A CB -0.103 19.019 19.000 0.203 0.000 0.991 73 A HN 1.185 nan 8.150 nan 0.000 0.503 74 S N 2.189 117.959 115.700 0.118 0.000 2.559 74 S HA 0.374 4.845 4.470 0.001 0.000 0.282 74 S C 1.310 175.949 174.600 0.065 0.000 1.336 74 S CA 0.087 58.336 58.200 0.083 0.000 1.037 74 S CB 0.264 63.485 63.200 0.036 0.000 0.853 74 S HN 2.464 nan 8.310 nan 0.000 0.523 75 G N 1.156 109.996 108.800 0.066 0.000 2.337 75 G HA2 -0.203 3.758 3.960 0.001 0.000 0.290 75 G HA3 -0.203 3.758 3.960 0.001 0.000 0.290 75 G C 0.874 175.816 174.900 0.071 0.000 1.003 75 G CA 0.473 45.611 45.100 0.063 0.000 0.825 75 G HN 1.593 nan 8.290 nan 0.000 0.509 76 A N -0.693 122.174 122.820 0.079 0.000 2.066 76 A HA 0.271 4.591 4.320 0.001 0.000 0.218 76 A C 1.709 179.332 177.584 0.065 0.000 1.157 76 A CA 1.757 53.836 52.037 0.071 0.000 0.670 76 A CB -0.073 18.976 19.000 0.082 0.000 0.804 76 A HN 0.606 nan 8.150 nan 0.000 0.453 80 I N 0.076 120.674 120.570 0.048 0.000 2.584 80 I HA -0.072 4.099 4.170 0.001 0.000 0.255 80 I C 2.101 178.218 176.117 0.000 0.000 1.145 80 I CA 1.167 62.471 61.300 0.006 0.000 1.462 80 I CB -0.227 37.746 38.000 -0.045 0.000 1.102 80 I HN 0.378 nan 8.210 nan 0.000 0.433 81 H N -0.262 118.813 119.070 0.008 0.000 2.319 81 H HA -0.196 4.361 4.556 0.001 0.000 0.299 81 H C 2.602 177.931 175.328 0.001 0.000 1.092 81 H CA 2.213 58.261 56.048 0.001 0.000 1.302 81 H CB 0.002 29.762 29.762 -0.004 0.000 1.373 81 H HN 0.150 nan 8.280 nan 0.000 0.497 82 S N -0.264 115.527 115.700 0.150 0.000 2.368 82 S HA -0.115 4.356 4.470 0.001 0.000 0.225 82 S C 2.103 176.740 174.600 0.061 0.000 1.030 82 S CA 0.734 58.983 58.200 0.082 0.000 0.999 82 S CB -0.225 63.011 63.200 0.060 0.000 0.844 82 S HN 0.230 nan 8.310 nan 0.000 0.459 83 L N 1.408 122.665 121.223 0.057 0.000 1.970 83 L HA -0.058 4.283 4.340 0.001 0.000 0.212 83 L C 2.574 179.488 176.870 0.074 0.000 1.071 83 L CA 1.876 56.751 54.840 0.058 0.000 0.751 83 L CB -1.310 40.783 42.059 0.056 0.000 0.889 83 L HN 0.393 nan 8.230 nan 0.000 0.432 84 R N -0.307 120.235 120.500 0.069 0.000 2.285 84 R HA -0.154 4.187 4.340 0.001 0.000 0.213 84 R C 2.127 178.473 176.300 0.078 0.000 1.068 84 R CA 0.574 56.717 56.100 0.073 0.000 1.004 84 R CB -0.057 30.271 30.300 0.047 0.000 0.873 84 R HN 0.370 nan 8.270 nan 0.000 0.467 85 K N 1.992 122.427 120.400 0.058 0.000 1.991 85 K HA -0.186 4.134 4.320 0.001 0.000 0.207 85 K C 1.886 178.543 176.600 0.096 0.000 1.045 85 K CA 1.805 58.116 56.287 0.040 0.000 0.937 85 K CB 0.060 32.571 32.500 0.018 0.000 0.720 85 K HN 0.242 nan 8.250 nan 0.000 0.438 86 E N 0.048 120.298 120.200 0.083 0.000 2.347 86 E HA -0.173 4.178 4.350 0.001 0.000 0.196 86 E C 1.024 177.681 176.600 0.095 0.000 1.008 86 E CA 0.651 57.103 56.400 0.087 0.000 0.852 86 E CB 0.050 29.787 29.700 0.062 0.000 0.783 86 E HN 0.392 nan 8.360 nan 0.000 0.505 87 Q N -0.292 119.570 119.800 0.105 0.000 2.225 87 Q HA 0.129 4.470 4.340 0.001 0.000 0.222 87 Q C 0.179 176.258 176.000 0.131 0.000 0.887 87 Q CA -0.015 55.844 55.803 0.093 0.000 0.958 87 Q CB 0.054 28.845 28.738 0.088 0.000 1.058 87 Q HN 0.465 nan 8.270 nan 0.000 0.459 88 F N -1.882 118.049 119.950 -0.031 0.000 2.658 88 F HA 0.151 4.678 4.527 0.001 0.000 0.293 88 F C 0.760 176.504 175.800 -0.093 0.000 0.986 88 F CA 0.023 57.984 58.000 -0.065 0.000 1.182 88 F CB 0.497 39.454 39.000 -0.071 0.000 0.965 88 F HN -0.018 nan 8.300 nan 0.000 0.659 89 L N 0.820 122.215 121.223 0.285 0.000 2.270 89 L HA 0.095 4.435 4.340 0.001 0.000 0.210 89 L C 2.257 179.119 176.870 -0.012 0.000 1.104 89 L CA 0.867 55.779 54.840 0.119 0.000 0.804 89 L CB -0.616 41.553 42.059 0.184 0.000 0.937 89 L HN 0.053 nan 8.230 nan 0.000 0.450 90 K N 0.136 120.542 120.400 0.010 0.000 2.001 90 K HA -0.144 4.176 4.320 0.001 0.000 0.208 90 K C 2.127 178.685 176.600 -0.070 0.000 1.048 90 K CA 1.116 57.395 56.287 -0.013 0.000 0.932 90 K CB 0.168 32.676 32.500 0.013 0.000 0.715 90 K HN 0.162 nan 8.250 nan 0.000 0.437 91 E N 0.385 120.523 120.200 -0.104 0.000 2.001 91 E HA -0.171 4.180 4.350 0.001 0.000 0.193 91 E C 1.936 178.415 176.600 -0.202 0.000 0.994 91 E CA 1.307 57.629 56.400 -0.131 0.000 0.815 91 E CB 0.023 29.651 29.700 -0.120 0.000 0.770 91 E HN 0.344 nan 8.360 nan 0.000 0.453 92 E N 0.055 120.029 120.200 -0.377 0.000 2.175 92 E HA -0.026 4.325 4.350 0.001 0.000 0.195 92 E C 2.263 178.631 176.600 -0.387 0.000 0.934 92 E CA 0.211 56.374 56.400 -0.395 0.000 0.870 92 E CB 0.427 29.785 29.700 -0.569 0.000 0.838 92 E HN -0.067 nan 8.360 nan 0.000 0.474 93 V N 1.246 120.795 119.914 -0.608 0.000 2.277 93 V HA -0.325 3.796 4.120 0.001 0.000 0.253 93 V C 2.408 178.265 176.094 -0.395 0.000 1.067 93 V CA 2.264 64.188 62.300 -0.626 0.000 1.047 93 V CB -1.106 30.312 31.823 -0.674 0.000 0.649 93 V HN 0.433 nan 8.190 nan 0.000 0.447 94 G N -0.393 108.291 108.800 -0.194 0.000 2.402 94 G HA2 -0.249 3.711 3.960 0.001 0.000 0.216 94 G HA3 -0.249 3.711 3.960 0.001 0.000 0.216 94 G C 1.854 176.770 174.900 0.026 0.000 1.162 94 G CA 1.282 46.376 45.100 -0.010 0.000 0.777 94 G HN 0.671 nan 8.290 nan 0.000 0.539 95 S N 0.070 115.759 115.700 -0.018 0.000 2.368 95 S HA -0.063 4.408 4.470 0.001 0.000 0.224 95 S C 2.167 176.786 174.600 0.031 0.000 1.029 95 S CA 1.261 59.459 58.200 -0.003 0.000 0.988 95 S CB -0.546 62.642 63.200 -0.021 0.000 0.838 95 S HN 0.291 nan 8.310 nan 0.000 0.462 96 F N 1.344 121.214 119.950 -0.133 0.000 2.146 96 F HA 0.065 4.592 4.527 0.001 0.000 0.298 96 F C 1.832 177.646 175.800 0.023 0.000 1.096 96 F CA 1.140 59.070 58.000 -0.116 0.000 1.275 96 F CB -0.332 38.522 39.000 -0.244 0.000 1.008 96 F HN 0.117 nan 8.300 nan 0.000 0.480 97 F N 0.968 121.041 119.950 0.204 0.000 2.091 97 F HA -0.190 4.337 4.527 0.001 0.000 0.299 97 F C 2.352 178.183 175.800 0.053 0.000 1.103 97 F CA 1.534 59.608 58.000 0.124 0.000 1.228 97 F CB -1.334 37.731 39.000 0.109 0.000 0.984 97 F HN -0.114 nan 8.300 nan 0.000 0.477 98 R N -0.227 120.384 120.500 0.185 0.000 2.346 98 R HA -0.090 4.251 4.340 0.001 0.000 0.208 98 R C 1.566 177.879 176.300 0.022 0.000 1.052 98 R CA 0.212 56.333 56.100 0.034 0.000 1.116 98 R CB -0.115 30.155 30.300 -0.050 0.000 1.003 98 R HN 0.256 nan 8.270 nan 0.000 0.482 99 Q N -0.841 118.947 119.800 -0.019 0.000 2.532 99 Q HA 0.085 4.426 4.340 0.001 0.000 0.247 99 Q C 1.323 177.267 176.000 -0.093 0.000 0.872 99 Q CA 0.436 56.178 55.803 -0.101 0.000 0.963 99 Q CB 0.145 28.740 28.738 -0.239 0.000 1.159 99 Q HN 0.110 nan 8.270 nan 0.000 0.598 100 L N 0.354 121.497 121.223 -0.133 0.000 2.051 100 L HA -0.200 4.141 4.340 0.001 0.000 0.214 100 L C 1.943 178.825 176.870 0.021 0.000 1.076 100 L CA 1.916 56.718 54.840 -0.063 0.000 0.758 100 L CB -1.159 40.896 42.059 -0.006 0.000 0.890 100 L HN 0.317 nan 8.230 nan 0.000 0.433 101 Y N 0.432 120.704 120.300 -0.047 0.000 2.030 101 Y HA -0.367 4.184 4.550 0.001 0.000 0.274 101 Y C 2.696 178.574 175.900 -0.038 0.000 1.153 101 Y CA 2.555 60.635 58.100 -0.033 0.000 1.115 101 Y CB -0.613 37.836 38.460 -0.019 0.000 0.969 101 Y HN 0.206 nan 8.280 nan 0.000 0.488 102 T N 0.418 115.083 114.554 0.185 0.000 2.881 102 T HA -0.159 4.191 4.350 0.001 0.000 0.270 102 T C 1.896 176.613 174.700 0.028 0.000 1.068 102 T CA 1.389 63.545 62.100 0.092 0.000 1.131 102 T CB -0.360 68.537 68.868 0.048 0.000 0.871 102 T HN 0.287 nan 8.240 nan 0.000 0.479 103 L N 0.169 121.393 121.223 0.003 0.000 2.446 103 L HA 0.235 4.576 4.340 0.001 0.000 0.219 103 L C 1.884 178.738 176.870 -0.026 0.000 1.116 103 L CA 0.479 55.306 54.840 -0.021 0.000 0.844 103 L CB -0.384 41.648 42.059 -0.045 0.000 0.970 103 L HN 0.525 nan 8.230 nan 0.000 0.457 104 G N 1.232 110.011 108.800 -0.035 0.000 2.160 104 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 104 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 104 G C -0.025 174.848 174.900 -0.046 0.000 1.022 104 G CA 0.000 45.071 45.100 -0.049 0.000 0.741 104 G HN 0.276 nan 8.290 nan 0.000 0.508 105 I N 1.213 121.756 120.570 -0.044 0.000 2.488 105 I HA 0.597 4.768 4.170 0.001 0.000 0.299 105 I C 0.928 177.025 176.117 -0.033 0.000 0.984 105 I CA -0.220 61.061 61.300 -0.033 0.000 1.250 105 I CB 1.887 39.870 38.000 -0.028 0.000 1.389 105 I HN 0.336 nan 8.210 nan 0.000 0.488 106 S N 4.088 119.775 115.700 -0.021 0.000 2.718 106 S HA 0.461 4.932 4.470 0.001 0.000 0.300 106 S C 0.526 175.128 174.600 0.003 0.000 1.117 106 S CA -0.586 57.601 58.200 -0.021 0.000 1.002 106 S CB 1.644 64.826 63.200 -0.031 0.000 1.092 106 S HN 0.541 nan 8.310 nan 0.000 0.542 107 I N 0.706 121.275 120.570 -0.002 0.000 2.617 107 I HA 0.148 4.319 4.170 0.001 0.000 0.256 107 I C 1.849 177.959 176.117 -0.012 0.000 1.167 107 I CA 1.197 62.501 61.300 0.006 0.000 1.469 107 I CB -0.474 37.525 38.000 -0.003 0.000 1.098 107 I HN 0.596 nan 8.210 nan 0.000 0.436 108 K N 0.600 120.994 120.400 -0.010 0.000 2.097 108 K HA -0.094 4.227 4.320 0.001 0.000 0.206 108 K C 1.968 178.571 176.600 0.005 0.000 1.049 108 K CA 1.166 57.451 56.287 -0.004 0.000 0.933 108 K CB -0.329 32.173 32.500 0.004 0.000 0.717 108 K HN 0.373 nan 8.250 nan 0.000 0.442 109 E N -0.394 119.811 120.200 0.009 0.000 2.358 109 E HA -0.056 4.294 4.350 0.001 0.000 0.195 109 E C 1.210 177.829 176.600 0.032 0.000 1.010 109 E CA 0.418 56.831 56.400 0.022 0.000 0.856 109 E CB 0.191 29.902 29.700 0.019 0.000 0.795 109 E HN 0.119 nan 8.360 nan 0.000 0.504 110 I N 0.773 121.359 120.570 0.028 0.000 2.867 110 I HA -0.129 4.042 4.170 0.001 0.000 0.265 110 I C 2.262 178.388 176.117 0.014 0.000 1.162 110 I CA 0.873 62.203 61.300 0.051 0.000 1.471 110 I CB -0.582 37.473 38.000 0.091 0.000 1.123 110 I HN 0.134 nan 8.210 nan 0.000 0.440 111 E N 1.393 121.548 120.200 -0.076 0.000 2.502 111 E HA -0.089 4.262 4.350 0.001 0.000 0.194 111 E C 1.193 177.677 176.600 -0.193 0.000 1.062 111 E CA 0.077 56.327 56.400 -0.250 0.000 0.867 111 E CB 0.271 29.743 29.700 -0.379 0.000 0.888 111 E HN 0.244 nan 8.360 nan 0.000 0.510 115 Y N 2.902 123.326 120.300 0.206 0.000 2.315 115 Y HA -0.076 4.475 4.550 0.001 0.000 0.288 115 Y C 2.061 177.955 175.900 -0.009 0.000 1.154 115 Y CA 1.873 60.014 58.100 0.069 0.000 1.229 115 Y CB -0.592 37.967 38.460 0.165 0.000 0.980 115 Y HN 0.625 nan 8.280 nan 0.000 0.540 116 E N -1.506 118.803 120.200 0.182 0.000 2.474 116 E HA -0.059 4.292 4.350 0.001 0.000 0.194 116 E C 1.534 178.177 176.600 0.070 0.000 1.041 116 E CA 0.231 56.694 56.400 0.106 0.000 0.874 116 E CB -0.979 28.786 29.700 0.107 0.000 0.914 116 E HN 0.386 nan 8.360 nan 0.000 0.498 117 F N 1.424 121.316 119.950 -0.097 0.000 2.615 117 F HA 0.161 4.688 4.527 0.001 0.000 0.297 117 F C 1.380 177.096 175.800 -0.140 0.000 1.124 117 F CA 0.518 58.450 58.000 -0.113 0.000 1.451 117 F CB 0.259 39.178 39.000 -0.134 0.000 1.103 117 F HN -0.057 nan 8.300 nan 0.000 0.569 118 I N 0.372 120.851 120.570 -0.152 0.000 2.353 118 I HA -0.211 3.959 4.170 0.001 0.000 0.248 118 I C 2.055 178.052 176.117 -0.202 0.000 1.119 118 I CA 0.845 62.028 61.300 -0.196 0.000 1.417 118 I CB -1.598 36.343 38.000 -0.098 0.000 1.078 118 I HN 0.284 nan 8.210 nan 0.000 0.421 119 Q N 0.762 120.477 119.800 -0.142 0.000 2.242 119 Q HA -0.259 4.082 4.340 0.001 0.000 0.211 119 Q C 2.292 178.199 176.000 -0.155 0.000 0.992 119 Q CA 1.525 57.260 55.803 -0.113 0.000 0.889 119 Q CB -0.431 28.265 28.738 -0.069 0.000 0.913 119 Q HN 0.525 nan 8.270 nan 0.000 0.422 120 R N 0.252 120.597 120.500 -0.258 0.000 2.153 120 R HA -0.072 4.269 4.340 0.001 0.000 0.218 120 R C 1.368 177.525 176.300 -0.238 0.000 1.072 120 R CA 0.749 56.690 56.100 -0.265 0.000 0.990 120 R CB 0.384 30.449 30.300 -0.392 0.000 0.889 120 R HN 0.260 nan 8.270 nan 0.000 0.452 121 Q N -0.316 119.325 119.800 -0.265 0.000 2.282 121 Q HA 0.175 4.515 4.340 0.001 0.000 0.206 121 Q C -0.089 175.844 176.000 -0.111 0.000 0.878 121 Q CA 0.071 55.761 55.803 -0.188 0.000 0.944 121 Q CB 0.661 29.279 28.738 -0.201 0.000 1.100 121 Q HN 0.249 nan 8.270 nan 0.000 0.509 122 N N 0.000 118.638 118.700 -0.103 0.000 1.763 122 N HA 0.000 4.741 4.740 0.001 0.000 0.220 122 N CA 0.000 53.010 53.050 -0.067 0.000 0.885 122 N CB 0.000 38.451 38.487 -0.061 0.000 1.341 122 N HN 0.000 nan 8.380 nan 0.000 0.667