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 1jod_1_A DATA FIRST_RESID 104 DATA SEQUENCE DGPQKQQLEX PLVLDQDLTQ QXRLRVESLK QRGEKKQDGE KLIRPAESVY DATA SEQUENCE RLDFIQQQKL QFDHWNVVLD KPGKVTITGT SQNWTPDLTN LXTRQLLDPA DATA SEQUENCE AIFWRKEDSD AXDWNEADAL EFGERLSDLA KIRKVXYFLI TFGEGVEPAN DATA SEQUENCE LKASVVFNQL 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 104 D HA 0.000 nan 4.640 nan 0.000 0.175 104 D C 0.000 176.306 176.300 0.010 0.000 2.045 104 D CA 0.000 54.010 54.000 0.017 0.000 0.868 104 D CB 0.000 40.813 40.800 0.022 0.000 0.688 105 G N 1.656 110.461 108.800 0.008 0.000 2.530 105 G HA2 0.542 4.487 3.960 -0.026 0.000 0.316 105 G HA3 0.542 4.487 3.960 -0.026 0.000 0.316 105 G C -2.003 172.897 174.900 -0.000 0.000 1.298 105 G CA -1.099 44.004 45.100 0.005 0.000 0.948 105 G HN -0.060 nan 8.290 nan 0.000 0.486 106 P HA -0.059 nan 4.420 nan 0.000 0.239 106 P C -0.018 177.279 177.300 -0.005 0.000 1.184 106 P CA 0.680 63.776 63.100 -0.007 0.000 0.760 106 P CB 0.475 32.171 31.700 -0.008 0.000 0.884 107 Q N 0.332 120.131 119.800 -0.001 0.000 2.327 107 Q HA 0.585 4.909 4.340 -0.026 0.000 0.270 107 Q C -0.551 175.451 176.000 0.004 0.000 1.022 107 Q CA -0.372 55.432 55.803 0.001 0.000 0.773 107 Q CB 2.299 31.038 28.738 0.002 0.000 1.251 107 Q HN -0.064 nan 8.270 nan 0.000 0.457 108 K N 1.575 121.978 120.400 0.005 0.000 2.768 108 K HA 0.064 4.369 4.320 -0.026 0.000 0.283 108 K C -1.604 175.001 176.600 0.009 0.000 1.078 108 K CA -0.455 55.837 56.287 0.009 0.000 0.920 108 K CB 1.497 34.004 32.500 0.011 0.000 1.390 108 K HN 0.522 nan 8.250 nan 0.000 0.389 109 Q N 2.628 122.434 119.800 0.011 0.000 2.259 109 Q HA 0.282 4.606 4.340 -0.026 0.000 0.249 109 Q C -0.722 175.289 176.000 0.019 0.000 0.914 109 Q CA -0.435 55.375 55.803 0.012 0.000 0.904 109 Q CB 1.657 30.401 28.738 0.009 0.000 1.213 109 Q HN 0.342 nan 8.270 nan 0.000 0.428 110 Q N 1.799 121.611 119.800 0.019 0.000 2.365 110 Q HA 0.610 4.935 4.340 -0.026 0.000 0.269 110 Q C -1.080 174.935 176.000 0.024 0.000 1.061 110 Q CA -0.599 55.218 55.803 0.024 0.000 0.816 110 Q CB 2.122 30.874 28.738 0.024 0.000 1.325 110 Q HN 0.468 nan 8.270 nan 0.000 0.446 111 L N 1.503 122.753 121.223 0.045 0.000 2.376 111 L HA 0.479 4.803 4.340 -0.026 0.000 0.275 111 L C -0.163 176.745 176.870 0.062 0.000 0.987 111 L CA -0.489 54.379 54.840 0.048 0.000 0.828 111 L CB 1.891 43.982 42.059 0.053 0.000 1.249 111 L HN 0.657 nan 8.230 nan 0.000 0.409 115 L N 2.043 123.303 121.223 0.062 0.000 2.295 115 L HA 0.416 4.741 4.340 -0.026 0.000 0.288 115 L C 0.421 177.448 176.870 0.262 0.000 1.079 115 L CA -0.803 54.131 54.840 0.156 0.000 0.830 115 L CB 1.044 43.156 42.059 0.088 0.000 1.200 115 L HN 0.136 nan 8.230 nan 0.000 0.438 116 V N 3.417 123.402 119.914 0.118 0.000 2.617 116 V HA 0.233 4.338 4.120 -0.026 0.000 0.298 116 V C 0.260 176.131 176.094 -0.371 0.000 1.048 116 V CA -0.966 61.308 62.300 -0.042 0.000 0.964 116 V CB 2.129 33.927 31.823 -0.042 0.000 1.004 116 V HN 0.472 nan 8.190 nan 0.000 0.466 117 L N 3.156 124.006 121.223 -0.621 0.000 2.562 117 L HA 0.174 4.499 4.340 -0.026 0.000 0.271 117 L C 0.551 177.225 176.870 -0.328 0.000 1.167 117 L CA 0.626 54.948 54.840 -0.863 0.000 0.917 117 L CB -0.267 41.460 42.059 -0.552 0.000 1.187 117 L HN 0.777 nan 8.230 nan 0.000 0.482 118 D N 4.057 124.333 120.400 -0.206 0.000 2.619 118 D HA 0.019 4.643 4.640 -0.026 0.000 0.224 118 D C 0.872 177.176 176.300 0.006 0.000 1.133 118 D CA -0.015 53.982 54.000 -0.005 0.000 1.017 118 D CB 0.499 41.389 40.800 0.149 0.000 1.077 118 D HN 0.759 nan 8.370 nan 0.000 0.503 119 Q N 0.634 120.420 119.800 -0.023 0.000 2.112 119 Q HA -0.206 4.118 4.340 -0.026 0.000 0.206 119 Q C 1.820 177.830 176.000 0.017 0.000 0.987 119 Q CA 1.954 57.756 55.803 -0.002 0.000 0.858 119 Q CB 0.125 28.855 28.738 -0.014 0.000 0.905 119 Q HN 0.589 nan 8.270 nan 0.000 0.420 120 D N 0.449 120.858 120.400 0.014 0.000 2.084 120 D HA -0.197 4.428 4.640 -0.026 0.000 0.194 120 D C 1.903 178.213 176.300 0.017 0.000 0.990 120 D CA 1.080 55.088 54.000 0.013 0.000 0.826 120 D CB -0.313 40.492 40.800 0.008 0.000 0.971 120 D HN 0.232 nan 8.370 nan 0.000 0.453 121 L N 1.174 122.407 121.223 0.017 0.000 2.179 121 L HA -0.016 4.308 4.340 -0.026 0.000 0.208 121 L C 2.318 179.222 176.870 0.057 0.000 1.096 121 L CA 1.488 56.335 54.840 0.012 0.000 0.779 121 L CB -0.808 41.220 42.059 -0.052 0.000 0.922 121 L HN -0.046 nan 8.230 nan 0.000 0.443 122 T N -0.403 114.195 114.554 0.074 0.000 2.635 122 T HA -0.324 4.011 4.350 -0.026 0.000 0.267 122 T C 1.701 176.444 174.700 0.072 0.000 1.040 122 T CA 2.100 64.258 62.100 0.097 0.000 1.156 122 T CB -0.245 68.683 68.868 0.100 0.000 0.863 122 T HN 0.575 nan 8.240 nan 0.000 0.430 123 Q N 0.810 120.641 119.800 0.051 0.000 2.061 123 Q HA -0.109 4.215 4.340 -0.026 0.000 0.204 123 Q C 1.229 177.252 176.000 0.038 0.000 0.984 123 Q CA 1.048 56.875 55.803 0.040 0.000 0.846 123 Q CB -0.157 28.597 28.738 0.027 0.000 0.902 123 Q HN 0.574 nan 8.270 nan 0.000 0.421 127 L N 2.088 123.329 121.223 0.030 0.000 2.109 127 L HA 0.060 4.385 4.340 -0.026 0.000 0.207 127 L C 2.563 179.447 176.870 0.023 0.000 1.086 127 L CA 1.899 56.753 54.840 0.024 0.000 0.760 127 L CB -0.379 41.693 42.059 0.022 0.000 0.910 127 L HN 0.052 nan 8.230 nan 0.000 0.437 128 R N -0.241 120.275 120.500 0.027 0.000 2.080 128 R HA -0.172 4.153 4.340 -0.026 0.000 0.236 128 R C 2.248 178.561 176.300 0.021 0.000 1.137 128 R CA 2.319 58.434 56.100 0.026 0.000 0.943 128 R CB -1.033 29.287 30.300 0.034 0.000 0.846 128 R HN 0.366 nan 8.270 nan 0.000 0.431 129 V N -1.016 118.911 119.914 0.022 0.000 2.594 129 V HA -0.137 3.967 4.120 -0.026 0.000 0.253 129 V C 1.450 177.554 176.094 0.015 0.000 1.069 129 V CA 1.509 63.819 62.300 0.017 0.000 1.082 129 V CB -0.448 31.386 31.823 0.018 0.000 0.680 129 V HN 0.224 nan 8.190 nan 0.000 0.469 130 E N 1.173 121.383 120.200 0.017 0.000 3.020 130 E HA 0.051 4.386 4.350 -0.026 0.000 0.417 130 E C 2.142 178.750 176.600 0.013 0.000 0.583 130 E CA 1.117 57.526 56.400 0.014 0.000 2.559 130 E CB -0.851 28.858 29.700 0.015 0.000 1.719 130 E HN 0.599 nan 8.360 nan 0.000 0.514 131 S N 0.753 116.461 115.700 0.013 0.000 2.659 131 S HA -0.318 4.137 4.470 -0.026 0.000 0.489 131 S C 1.899 176.505 174.600 0.011 0.000 1.066 131 S CA 2.406 60.614 58.200 0.012 0.000 2.859 131 S CB -1.464 61.744 63.200 0.014 0.000 2.084 131 S HN 0.377 nan 8.310 nan 0.000 0.507 132 L N 1.423 122.653 121.223 0.011 0.000 2.189 132 L HA -0.193 4.132 4.340 -0.026 0.000 0.214 132 L C 2.515 179.390 176.870 0.008 0.000 1.097 132 L CA 1.677 56.522 54.840 0.009 0.000 0.764 132 L CB -0.560 41.504 42.059 0.009 0.000 0.900 132 L HN 0.376 nan 8.230 nan 0.000 0.436 133 K N -0.319 120.086 120.400 0.008 0.000 2.021 133 K HA -0.124 4.181 4.320 -0.026 0.000 0.205 133 K C 2.169 178.773 176.600 0.007 0.000 1.047 133 K CA 1.083 57.374 56.287 0.007 0.000 0.943 133 K CB -0.087 32.417 32.500 0.008 0.000 0.725 133 K HN 0.319 nan 8.250 nan 0.000 0.439 134 Q N 0.139 119.943 119.800 0.007 0.000 2.167 134 Q HA -0.076 4.249 4.340 -0.026 0.000 0.202 134 Q C 1.975 177.979 176.000 0.006 0.000 0.970 134 Q CA 0.953 56.760 55.803 0.006 0.000 0.855 134 Q CB 0.162 28.904 28.738 0.007 0.000 0.911 134 Q HN 0.119 nan 8.270 nan 0.000 0.438 135 R N -0.796 119.708 120.500 0.006 0.000 2.161 135 R HA 0.046 4.371 4.340 -0.026 0.000 0.213 135 R C 1.327 177.630 176.300 0.005 0.000 1.055 135 R CA 0.953 57.056 56.100 0.006 0.000 0.996 135 R CB -0.261 30.043 30.300 0.007 0.000 0.901 135 R HN 0.404 nan 8.270 nan 0.000 0.456 136 G N 1.811 110.614 108.800 0.005 0.000 2.160 136 G HA2 -0.289 3.655 3.960 -0.026 0.000 0.244 136 G HA3 -0.289 3.655 3.960 -0.026 0.000 0.244 136 G C -0.324 174.578 174.900 0.004 0.000 1.022 136 G CA 0.393 45.496 45.100 0.004 0.000 0.741 136 G HN 0.348 nan 8.290 nan 0.000 0.508 137 E N -0.171 120.032 120.200 0.005 0.000 2.250 137 E HA 0.620 4.954 4.350 -0.026 0.000 0.269 137 E C 0.623 177.226 176.600 0.004 0.000 1.018 137 E CA -0.595 55.808 56.400 0.005 0.000 0.873 137 E CB 0.940 30.644 29.700 0.006 0.000 1.134 137 E HN 0.400 nan 8.360 nan 0.000 0.403 138 K N 1.217 121.620 120.400 0.004 0.000 2.132 138 K HA 0.255 4.560 4.320 -0.026 0.000 0.241 138 K C 0.005 176.607 176.600 0.003 0.000 1.000 138 K CA -0.868 55.420 56.287 0.002 0.000 0.911 138 K CB 0.800 33.301 32.500 0.001 0.000 1.093 138 K HN 0.380 nan 8.250 nan 0.000 0.460 139 K N 0.201 120.602 120.400 0.001 0.000 2.202 139 K HA -0.054 4.251 4.320 -0.026 0.000 0.238 139 K C -0.212 176.389 176.600 0.001 0.000 1.070 139 K CA -0.331 55.956 56.287 0.000 0.000 0.859 139 K CB 0.319 32.816 32.500 -0.005 0.000 1.140 139 K HN 0.508 nan 8.250 nan 0.000 0.515 140 Q N 1.018 120.819 119.800 0.001 0.000 2.553 140 Q HA -0.004 4.320 4.340 -0.026 0.000 0.221 140 Q C -0.848 175.151 176.000 -0.003 0.000 1.219 140 Q CA 0.081 55.886 55.803 0.003 0.000 0.955 140 Q CB -0.003 28.739 28.738 0.008 0.000 1.399 140 Q HN 0.738 nan 8.270 nan 0.000 0.551 141 D N 2.842 123.240 120.400 -0.003 0.000 4.333 141 D HA -0.286 4.338 4.640 -0.026 0.000 0.358 141 D C 0.711 177.003 176.300 -0.012 0.000 0.472 141 D CA 2.542 56.538 54.000 -0.006 0.000 1.185 141 D CB -1.019 39.778 40.800 -0.004 0.000 0.581 141 D HN 0.716 nan 8.370 nan 0.000 0.288 142 G N 1.000 109.791 108.800 -0.015 0.000 3.702 142 G HA2 0.214 4.159 3.960 -0.026 0.000 0.288 142 G HA3 0.214 4.159 3.960 -0.026 0.000 0.288 142 G C -0.065 174.812 174.900 -0.037 0.000 1.193 142 G CA -0.034 45.051 45.100 -0.025 0.000 0.952 142 G HN 0.302 nan 8.290 nan 0.000 0.544 143 E N 1.146 121.326 120.200 -0.033 0.000 2.360 143 E HA 0.139 4.473 4.350 -0.026 0.000 0.269 143 E C -0.209 176.358 176.600 -0.056 0.000 1.022 143 E CA -0.406 55.968 56.400 -0.045 0.000 0.887 143 E CB 0.611 30.296 29.700 -0.024 0.000 0.990 143 E HN -0.105 nan 8.360 nan 0.000 0.426 144 K N 5.809 126.156 120.400 -0.089 0.000 2.267 144 K HA 0.203 4.507 4.320 -0.026 0.000 0.282 144 K C -0.933 175.624 176.600 -0.071 0.000 1.078 144 K CA -0.431 55.801 56.287 -0.091 0.000 0.903 144 K CB 0.112 32.528 32.500 -0.140 0.000 1.111 144 K HN 0.542 nan 8.250 nan 0.000 0.475 145 L N 6.147 127.346 121.223 -0.041 0.000 2.281 145 L HA 0.351 4.675 4.340 -0.026 0.000 0.285 145 L C 0.962 177.826 176.870 -0.009 0.000 1.074 145 L CA -0.530 54.298 54.840 -0.019 0.000 0.817 145 L CB 0.951 43.005 42.059 -0.008 0.000 1.168 145 L HN 0.522 nan 8.230 nan 0.000 0.434 146 I N 4.708 125.281 120.570 0.004 0.000 2.668 146 I HA 0.001 4.156 4.170 -0.026 0.000 0.285 146 I C 0.543 176.681 176.117 0.035 0.000 1.168 146 I CA 0.102 61.418 61.300 0.026 0.000 1.424 146 I CB 0.114 38.144 38.000 0.051 0.000 1.377 146 I HN 0.678 nan 8.210 nan 0.000 0.560 147 R N 7.408 127.932 120.500 0.040 0.000 2.546 147 R HA 0.288 4.613 4.340 -0.026 0.000 0.266 147 R C -1.732 174.605 176.300 0.061 0.000 1.086 147 R CA -1.282 54.843 56.100 0.042 0.000 1.160 147 R CB -0.138 30.184 30.300 0.036 0.000 1.138 147 R HN 0.454 nan 8.270 nan 0.000 0.567 148 P HA -0.085 nan 4.420 nan 0.000 0.219 148 P C 0.525 177.879 177.300 0.090 0.000 1.150 148 P CA 1.097 64.235 63.100 0.062 0.000 0.814 148 P CB 0.179 31.905 31.700 0.044 0.000 0.787 149 A N -0.866 122.012 122.820 0.098 0.000 2.206 149 A HA -0.040 4.265 4.320 -0.026 0.000 0.211 149 A C 0.854 178.571 177.584 0.223 0.000 1.158 149 A CA 0.759 52.883 52.037 0.146 0.000 0.761 149 A CB -0.654 18.413 19.000 0.111 0.000 0.801 149 A HN 0.213 nan 8.150 nan 0.000 0.473 150 E N -0.640 119.668 120.200 0.179 0.000 2.212 150 E HA 0.542 4.876 4.350 -0.026 0.000 0.270 150 E C -0.740 176.017 176.600 0.262 0.000 0.956 150 E CA -0.479 56.039 56.400 0.196 0.000 0.825 150 E CB 1.613 31.380 29.700 0.112 0.000 1.167 150 E HN 0.137 nan 8.360 nan 0.000 0.400 151 S N 0.948 116.851 115.700 0.338 0.000 2.548 151 S HA 0.330 4.784 4.470 -0.026 0.000 0.276 151 S C -1.120 173.759 174.600 0.464 0.000 1.129 151 S CA -0.803 57.647 58.200 0.416 0.000 0.931 151 S CB 1.173 64.757 63.200 0.640 0.000 1.068 151 S HN 0.237 nan 8.310 nan 0.000 0.480 152 V N 5.498 125.645 119.914 0.388 0.000 2.455 152 V HA 0.374 4.478 4.120 -0.026 0.000 0.273 152 V C -0.891 175.503 176.094 0.500 0.000 1.045 152 V CA -0.124 62.422 62.300 0.410 0.000 0.976 152 V CB -0.467 31.521 31.823 0.276 0.000 0.993 152 V HN 0.796 nan 8.190 nan 0.000 0.475 153 Y N 3.810 124.323 120.300 0.354 0.000 2.446 153 Y HA 0.655 5.190 4.550 -0.024 0.000 0.338 153 Y C 0.369 176.549 175.900 0.465 0.000 1.055 153 Y CA -1.053 57.253 58.100 0.344 0.000 1.101 153 Y CB 1.654 40.265 38.460 0.252 0.000 1.221 153 Y HN 0.512 nan 8.280 nan 0.000 0.460 154 R N 2.537 123.268 120.500 0.386 0.000 2.637 154 R HA 0.707 5.031 4.340 -0.026 0.000 0.291 154 R C -2.123 174.259 176.300 0.137 0.000 0.963 154 R CA -0.973 55.262 56.100 0.225 0.000 0.901 154 R CB 1.318 31.678 30.300 0.099 0.000 1.160 154 R HN 0.629 nan 8.270 nan 0.000 0.457 155 L N 3.163 124.388 121.223 0.003 0.000 2.404 155 L HA 0.443 4.767 4.340 -0.026 0.000 0.272 155 L C -1.749 174.801 176.870 -0.535 0.000 0.980 155 L CA -0.229 54.525 54.840 -0.144 0.000 0.836 155 L CB 1.945 44.044 42.059 0.066 0.000 1.238 155 L HN 0.622 nan 8.230 nan 0.000 0.408 156 D N 5.316 125.455 120.400 -0.436 0.000 2.329 156 D HA 0.365 4.989 4.640 -0.026 0.000 0.232 156 D C -0.922 175.119 176.300 -0.433 0.000 1.088 156 D CA 0.263 54.010 54.000 -0.422 0.000 0.835 156 D CB 0.708 41.383 40.800 -0.208 0.000 1.078 156 D HN 0.299 nan 8.370 nan 0.000 0.495 157 F N 2.315 122.201 119.950 -0.107 0.000 2.471 157 F HA 0.215 4.725 4.527 -0.027 0.000 0.365 157 F C 1.506 177.218 175.800 -0.146 0.000 1.095 157 F CA -0.486 57.412 58.000 -0.171 0.000 1.174 157 F CB 0.459 39.334 39.000 -0.209 0.000 1.105 157 F HN 0.432 nan 8.300 nan 0.000 0.535 158 I N 1.633 122.203 120.570 -0.000 0.000 2.439 158 I HA -0.133 4.022 4.170 -0.026 0.000 0.251 158 I C 0.710 176.809 176.117 -0.029 0.000 1.139 158 I CA 1.224 62.509 61.300 -0.025 0.000 1.438 158 I CB -0.127 37.852 38.000 -0.036 0.000 1.085 158 I HN 0.571 nan 8.210 nan 0.000 0.427 159 Q N 0.378 120.145 119.800 -0.055 0.000 3.244 159 Q HA 0.182 4.506 4.340 -0.026 0.000 0.249 159 Q C 0.443 176.376 176.000 -0.112 0.000 0.951 159 Q CA -0.160 55.599 55.803 -0.073 0.000 0.740 159 Q CB 1.286 29.977 28.738 -0.078 0.000 1.334 159 Q HN 0.241 nan 8.270 nan 0.000 0.448 160 Q N 0.093 119.840 119.800 -0.089 0.000 2.250 160 Q HA -0.249 4.076 4.340 -0.026 0.000 0.215 160 Q C 0.296 176.196 176.000 -0.167 0.000 1.002 160 Q CA 1.558 57.274 55.803 -0.145 0.000 0.910 160 Q CB 0.238 28.921 28.738 -0.092 0.000 0.939 160 Q HN 0.477 nan 8.270 nan 0.000 0.416 161 Q N -0.510 119.223 119.800 -0.113 0.000 2.204 161 Q HA 0.232 4.556 4.340 -0.026 0.000 0.254 161 Q C -0.096 175.855 176.000 -0.082 0.000 0.981 161 Q CA -0.298 55.450 55.803 -0.091 0.000 0.897 161 Q CB 1.182 29.884 28.738 -0.060 0.000 1.273 161 Q HN 0.093 nan 8.270 nan 0.000 0.464 162 K N -0.361 120.005 120.400 -0.057 0.000 3.274 162 K HA -0.193 4.112 4.320 -0.026 0.000 0.300 162 K C -0.384 176.201 176.600 -0.025 0.000 1.230 162 K CA 0.412 56.679 56.287 -0.033 0.000 0.884 162 K CB -1.444 31.041 32.500 -0.025 0.000 1.242 162 K HN 0.458 nan 8.250 nan 0.000 0.467 163 L N 0.938 122.126 121.223 -0.058 0.000 2.292 163 L HA 0.137 4.461 4.340 -0.026 0.000 0.284 163 L C 1.565 178.512 176.870 0.129 0.000 1.065 163 L CA 0.114 54.941 54.840 -0.022 0.000 0.806 163 L CB 1.229 43.098 42.059 -0.316 0.000 1.175 163 L HN 0.193 nan 8.230 nan 0.000 0.431 164 Q N 3.721 123.668 119.800 0.245 0.000 2.280 164 Q HA 0.110 4.434 4.340 -0.026 0.000 0.244 164 Q C -0.374 175.808 176.000 0.303 0.000 0.847 164 Q CA -0.421 55.510 55.803 0.213 0.000 0.945 164 Q CB 0.941 29.751 28.738 0.120 0.000 1.115 164 Q HN 0.517 nan 8.270 nan 0.000 0.513 165 F N 0.446 120.489 119.950 0.155 0.000 2.135 165 F HA -0.284 4.228 4.527 -0.025 0.000 0.500 165 F C -0.463 175.214 175.800 -0.205 0.000 1.270 165 F CA 1.236 59.045 58.000 -0.318 0.000 1.604 165 F CB -0.302 38.513 39.000 -0.308 0.000 2.638 165 F HN 0.290 nan 8.300 nan 0.000 0.715 166 D N 1.874 121.539 120.400 -1.224 0.000 2.272 166 D HA 0.060 4.685 4.640 -0.026 0.000 0.308 166 D C -0.382 175.524 176.300 -0.656 0.000 1.104 166 D CA 1.268 54.892 54.000 -0.626 0.000 0.939 166 D CB 0.444 41.097 40.800 -0.245 0.000 1.733 166 D HN 0.842 nan 8.370 nan 0.000 0.517 167 H N -2.325 116.037 119.070 -1.181 0.000 2.984 167 H HA 0.140 4.680 4.556 -0.026 0.000 0.298 167 H C -1.708 173.242 175.328 -0.631 0.000 1.378 167 H CA -0.760 54.887 56.048 -0.667 0.000 1.241 167 H CB -0.482 29.109 29.762 -0.285 0.000 1.894 167 H HN -0.113 nan 8.280 nan 0.000 0.511 168 W N 0.812 121.949 121.300 -0.271 0.000 2.213 168 W HA 0.393 5.039 4.660 -0.022 0.000 0.356 168 W C 0.966 177.294 176.519 -0.319 0.000 1.273 168 W CA -0.178 56.984 57.345 -0.305 0.000 1.391 168 W CB 0.540 29.907 29.460 -0.155 0.000 1.187 168 W HN 0.619 nan 8.180 nan 0.000 0.649 169 N N 1.175 119.809 118.700 -0.110 0.000 2.646 169 N HA 0.094 4.819 4.740 -0.026 0.000 0.296 169 N C -1.917 173.467 175.510 -0.211 0.000 1.886 169 N CA -0.192 52.781 53.050 -0.130 0.000 0.855 169 N CB 0.393 38.802 38.487 -0.131 0.000 1.336 169 N HN 0.230 nan 8.380 nan 0.000 0.496 170 V N -0.353 119.317 119.914 -0.407 0.000 2.394 170 V HA 0.782 4.886 4.120 -0.026 0.000 0.282 170 V C -0.630 175.237 176.094 -0.378 0.000 1.031 170 V CA -0.369 61.623 62.300 -0.513 0.000 0.881 170 V CB 1.369 32.606 31.823 -0.977 0.000 0.982 170 V HN -0.049 nan 8.190 nan 0.000 0.451 171 V N 6.715 126.502 119.914 -0.212 0.000 2.925 171 V HA 0.652 4.757 4.120 -0.026 0.000 0.311 171 V C -0.685 175.378 176.094 -0.052 0.000 1.104 171 V CA -0.652 61.582 62.300 -0.110 0.000 0.954 171 V CB 2.220 34.003 31.823 -0.067 0.000 1.022 171 V HN 1.021 nan 8.190 nan 0.000 0.427 172 L N 3.353 124.570 121.223 -0.009 0.000 2.322 172 L HA 0.605 4.930 4.340 -0.026 0.000 0.269 172 L C 0.548 177.439 176.870 0.034 0.000 1.012 172 L CA -0.672 54.187 54.840 0.031 0.000 0.815 172 L CB 1.818 43.915 42.059 0.064 0.000 1.295 172 L HN 0.597 nan 8.230 nan 0.000 0.438 173 D N -0.098 120.328 120.400 0.044 0.000 2.240 173 D HA 0.060 4.684 4.640 -0.026 0.000 0.206 173 D C 0.240 176.564 176.300 0.039 0.000 0.963 173 D CA 1.111 55.133 54.000 0.036 0.000 0.863 173 D CB 0.628 41.448 40.800 0.032 0.000 0.973 173 D HN 0.257 nan 8.370 nan 0.000 0.501 174 K N 0.198 120.629 120.400 0.052 0.000 2.378 174 K HA 0.487 4.791 4.320 -0.026 0.000 0.244 174 K C -2.666 173.978 176.600 0.072 0.000 1.039 174 K CA -1.954 54.365 56.287 0.054 0.000 0.863 174 K CB 1.139 33.669 32.500 0.051 0.000 1.326 174 K HN -0.256 nan 8.250 nan 0.000 0.460 175 P HA 0.278 nan 4.420 nan 0.000 0.276 175 P C -0.514 176.854 177.300 0.112 0.000 1.243 175 P CA 0.053 63.211 63.100 0.098 0.000 0.768 175 P CB 0.825 32.577 31.700 0.086 0.000 0.856 176 G N 1.896 110.785 108.800 0.149 0.000 2.494 176 G HA2 0.551 4.495 3.960 -0.026 0.000 0.308 176 G HA3 0.551 4.495 3.960 -0.026 0.000 0.308 176 G C -1.874 173.153 174.900 0.212 0.000 1.263 176 G CA -0.535 44.659 45.100 0.157 0.000 0.840 176 G HN 0.462 nan 8.290 nan 0.000 0.479 177 K N -0.924 119.589 120.400 0.188 0.000 2.502 177 K HA 0.708 5.012 4.320 -0.026 0.000 0.257 177 K C -1.160 175.516 176.600 0.126 0.000 0.938 177 K CA -0.727 55.684 56.287 0.206 0.000 0.819 177 K CB 2.622 35.209 32.500 0.146 0.000 1.333 177 K HN 1.138 nan 8.250 nan 0.000 0.434 178 V N -1.273 118.705 119.914 0.107 0.000 3.049 178 V HA 0.715 4.819 4.120 -0.026 0.000 0.309 178 V C -1.271 174.817 176.094 -0.010 0.000 1.148 178 V CA -0.531 61.733 62.300 -0.060 0.000 0.990 178 V CB 1.955 33.684 31.823 -0.157 0.000 1.039 178 V HN 0.747 nan 8.190 nan 0.000 0.430 179 T N 4.598 119.081 114.554 -0.119 0.000 2.949 179 T HA 0.623 4.958 4.350 -0.026 0.000 0.300 179 T C -0.481 174.151 174.700 -0.113 0.000 0.988 179 T CA -0.079 61.970 62.100 -0.085 0.000 0.993 179 T CB 1.026 69.842 68.868 -0.086 0.000 0.984 179 T HN 0.709 nan 8.240 nan 0.000 0.442 180 I N 3.574 124.103 120.570 -0.068 0.000 2.307 180 I HA 0.255 4.409 4.170 -0.026 0.000 0.287 180 I C 0.272 176.424 176.117 0.059 0.000 1.054 180 I CA -0.619 60.684 61.300 0.005 0.000 1.218 180 I CB 0.654 38.661 38.000 0.013 0.000 1.398 180 I HN 0.498 nan 8.210 nan 0.000 0.475 181 T N 4.574 119.165 114.554 0.061 0.000 2.743 181 T HA 0.364 4.698 4.350 -0.026 0.000 0.293 181 T C 0.847 175.683 174.700 0.226 0.000 0.945 181 T CA -0.566 61.517 62.100 -0.029 0.000 1.030 181 T CB 1.410 70.251 68.868 -0.044 0.000 0.912 181 T HN 0.718 nan 8.240 nan 0.000 0.483 182 G N 1.847 110.751 108.800 0.173 0.000 2.583 182 G HA2 0.472 4.416 3.960 -0.026 0.000 0.275 182 G HA3 0.472 4.416 3.960 -0.026 0.000 0.275 182 G C -0.424 174.549 174.900 0.121 0.000 1.342 182 G CA -0.264 45.067 45.100 0.384 0.000 1.030 182 G HN 0.685 nan 8.290 nan 0.000 0.520 183 T N -1.007 113.587 114.554 0.067 0.000 3.105 183 T HA 0.382 4.717 4.350 -0.026 0.000 0.321 183 T C -0.061 174.724 174.700 0.141 0.000 1.135 183 T CA -0.239 61.915 62.100 0.091 0.000 1.053 183 T CB 1.426 70.393 68.868 0.164 0.000 1.133 183 T HN 0.658 nan 8.240 nan 0.000 0.463 184 S N 2.523 118.299 115.700 0.127 0.000 2.626 184 S HA -0.047 4.408 4.470 -0.026 0.000 0.303 184 S C 1.332 176.060 174.600 0.213 0.000 1.256 184 S CA 0.056 58.343 58.200 0.145 0.000 1.069 184 S CB 0.344 63.614 63.200 0.118 0.000 0.807 184 S HN 0.562 nan 8.310 nan 0.000 0.500 185 Q N 3.042 122.936 119.800 0.158 0.000 2.515 185 Q HA 0.041 4.365 4.340 -0.026 0.000 0.214 185 Q C 0.465 176.552 176.000 0.146 0.000 0.971 185 Q CA 0.436 56.330 55.803 0.152 0.000 0.952 185 Q CB -0.209 28.585 28.738 0.094 0.000 0.999 185 Q HN 0.654 nan 8.270 nan 0.000 0.524 186 N N -0.986 117.816 118.700 0.168 0.000 2.230 186 N HA -0.025 4.699 4.740 -0.026 0.000 0.202 186 N C -0.400 175.241 175.510 0.219 0.000 1.119 186 N CA -0.041 53.097 53.050 0.147 0.000 0.851 186 N CB 0.263 38.819 38.487 0.114 0.000 0.990 186 N HN 0.198 nan 8.380 nan 0.000 0.497 187 W N 2.959 124.298 121.300 0.065 0.000 2.342 187 W HA 0.305 4.953 4.660 -0.020 0.000 0.310 187 W C -0.635 175.933 176.519 0.083 0.000 1.128 187 W CA -0.541 56.840 57.345 0.060 0.000 1.322 187 W CB 0.384 29.878 29.460 0.057 0.000 1.251 187 W HN -0.258 nan 8.180 nan 0.000 0.439 188 T N 9.800 124.176 114.554 -0.297 0.000 2.781 188 T HA 0.148 4.483 4.350 -0.026 0.000 0.305 188 T C -1.456 172.777 174.700 -0.779 0.000 1.001 188 T CA -1.135 60.715 62.100 -0.418 0.000 0.950 188 T CB 1.395 70.168 68.868 -0.159 0.000 0.955 188 T HN 0.302 nan 8.240 nan 0.000 0.471 189 P HA -0.036 nan 4.420 nan 0.000 0.231 189 P C 0.232 177.289 177.300 -0.405 0.000 1.158 189 P CA 0.758 63.224 63.100 -1.058 0.000 0.763 189 P CB 0.416 31.325 31.700 -1.317 0.000 0.805 190 D N -0.701 119.517 120.400 -0.303 0.000 2.213 190 D HA 0.030 4.655 4.640 -0.026 0.000 0.205 190 D C 2.050 178.295 176.300 -0.092 0.000 0.961 190 D CA 0.911 54.823 54.000 -0.147 0.000 0.853 190 D CB -0.165 40.571 40.800 -0.107 0.000 0.967 190 D HN 0.247 nan 8.370 nan 0.000 0.496 191 L N -0.564 120.599 121.223 -0.100 0.000 2.488 191 L HA 0.191 4.515 4.340 -0.026 0.000 0.186 191 L C 0.873 177.770 176.870 0.044 0.000 1.124 191 L CA 0.473 55.299 54.840 -0.023 0.000 0.838 191 L CB -0.699 41.352 42.059 -0.015 0.000 1.107 191 L HN -0.174 nan 8.230 nan 0.000 0.494 192 T N 0.108 114.724 114.554 0.104 0.000 2.881 192 T HA 0.221 4.555 4.350 -0.026 0.000 0.278 192 T C -0.130 174.820 174.700 0.417 0.000 0.982 192 T CA -0.520 61.733 62.100 0.255 0.000 0.989 192 T CB 1.293 70.407 68.868 0.412 0.000 1.058 192 T HN 0.019 nan 8.240 nan 0.000 0.529 193 N N 0.933 119.819 118.700 0.311 0.000 2.400 193 N HA 0.346 5.070 4.740 -0.026 0.000 0.288 193 N C -0.245 175.302 175.510 0.061 0.000 1.024 193 N CA -0.522 52.674 53.050 0.242 0.000 0.894 193 N CB 1.370 39.917 38.487 0.101 0.000 1.173 193 N HN 0.506 nan 8.380 nan 0.000 0.487 197 R N 1.913 122.370 120.500 -0.072 0.000 2.285 197 R HA 0.166 4.490 4.340 -0.026 0.000 0.213 197 R C 1.647 177.914 176.300 -0.055 0.000 1.068 197 R CA 1.047 57.116 56.100 -0.052 0.000 1.004 197 R CB -0.458 29.822 30.300 -0.034 0.000 0.873 197 R HN 0.365 nan 8.270 nan 0.000 0.467 198 Q N 0.879 120.623 119.800 -0.093 0.000 2.425 198 Q HA 0.182 4.506 4.340 -0.026 0.000 0.204 198 Q C 0.097 176.053 176.000 -0.075 0.000 0.933 198 Q CA 0.091 55.843 55.803 -0.085 0.000 0.939 198 Q CB 0.278 28.920 28.738 -0.159 0.000 1.044 198 Q HN 0.366 nan 8.270 nan 0.000 0.513 199 L N 1.468 122.638 121.223 -0.088 0.000 2.417 199 L HA 0.203 4.527 4.340 -0.026 0.000 0.268 199 L C 0.155 176.998 176.870 -0.045 0.000 1.158 199 L CA -0.237 54.560 54.840 -0.071 0.000 0.819 199 L CB 0.440 42.448 42.059 -0.085 0.000 1.112 199 L HN 0.010 nan 8.230 nan 0.000 0.458 200 L N 1.363 122.559 121.223 -0.045 0.000 2.416 200 L HA 0.472 4.797 4.340 -0.026 0.000 0.262 200 L C -0.444 176.357 176.870 -0.116 0.000 1.093 200 L CA -0.523 54.290 54.840 -0.044 0.000 0.801 200 L CB 1.145 43.223 42.059 0.032 0.000 1.191 200 L HN 0.535 nan 8.230 nan 0.000 0.459 201 D N 1.135 121.492 120.400 -0.071 0.000 2.696 201 D HA 0.438 5.062 4.640 -0.026 0.000 0.251 201 D C -2.313 173.969 176.300 -0.031 0.000 1.188 201 D CA -1.017 52.937 54.000 -0.077 0.000 0.876 201 D CB 2.422 43.197 40.800 -0.041 0.000 1.334 201 D HN 0.307 nan 8.370 nan 0.000 0.540 202 P HA 0.685 nan 4.420 nan 0.000 0.332 202 P C -1.272 175.798 177.300 -0.383 0.000 1.298 202 P CA -0.561 62.453 63.100 -0.143 0.000 0.755 202 P CB 0.876 32.535 31.700 -0.068 0.000 1.465 203 A N -1.062 121.551 122.820 -0.346 0.000 2.380 203 A HA 0.678 4.982 4.320 -0.026 0.000 0.315 203 A C -0.590 176.812 177.584 -0.303 0.000 1.101 203 A CA -0.644 51.103 52.037 -0.483 0.000 0.771 203 A CB 1.071 19.893 19.000 -0.296 0.000 1.287 203 A HN 0.557 nan 8.150 nan 0.000 0.436 204 A N 1.778 124.431 122.820 -0.278 0.000 2.279 204 A HA 0.605 4.910 4.320 -0.026 0.000 0.306 204 A C -0.382 176.884 177.584 -0.531 0.000 1.300 204 A CA -0.195 51.579 52.037 -0.438 0.000 0.925 204 A CB -0.513 18.078 19.000 -0.683 0.000 1.152 204 A HN 0.652 nan 8.150 nan 0.000 0.544 205 I N 3.207 123.506 120.570 -0.451 0.000 2.304 205 I HA 0.361 4.515 4.170 -0.026 0.000 0.291 205 I C -0.959 175.057 176.117 -0.168 0.000 1.018 205 I CA -0.083 61.116 61.300 -0.168 0.000 1.260 205 I CB 0.698 38.713 38.000 0.024 0.000 1.390 205 I HN 0.522 nan 8.210 nan 0.000 0.475 206 F N 5.403 125.429 119.950 0.127 0.000 2.522 206 F HA 0.649 5.163 4.527 -0.021 0.000 0.324 206 F C -0.256 175.696 175.800 0.254 0.000 1.077 206 F CA -0.644 57.402 58.000 0.078 0.000 0.944 206 F CB 1.567 40.488 39.000 -0.131 0.000 1.175 206 F HN 0.493 nan 8.300 nan 0.000 0.468 207 W N 1.384 122.827 121.300 0.239 0.000 3.074 207 W HA 0.775 5.425 4.660 -0.018 0.000 0.332 207 W C -2.069 174.534 176.519 0.139 0.000 1.253 207 W CA -1.363 56.066 57.345 0.140 0.000 1.180 207 W CB 1.338 30.848 29.460 0.082 0.000 1.445 207 W HN 0.586 nan 8.180 nan 0.000 0.573 208 R N 2.336 122.994 120.500 0.264 0.000 2.574 208 R HA 0.447 4.772 4.340 -0.026 0.000 0.288 208 R C -1.056 175.376 176.300 0.221 0.000 1.004 208 R CA -0.800 55.391 56.100 0.151 0.000 0.895 208 R CB 1.837 32.197 30.300 0.101 0.000 1.191 208 R HN 0.686 nan 8.270 nan 0.000 0.444 209 K N 2.327 122.842 120.400 0.192 0.000 2.130 209 K HA 0.076 4.380 4.320 -0.026 0.000 0.268 209 K C 0.672 177.334 176.600 0.103 0.000 0.983 209 K CA -0.501 55.886 56.287 0.167 0.000 0.893 209 K CB 1.720 34.325 32.500 0.174 0.000 1.066 209 K HN 0.667 nan 8.250 nan 0.000 0.450 210 E N 1.789 122.041 120.200 0.086 0.000 2.365 210 E HA -0.303 4.031 4.350 -0.026 0.000 0.252 210 E C -0.406 176.225 176.600 0.051 0.000 1.017 210 E CA 1.863 58.300 56.400 0.062 0.000 1.051 210 E CB 0.100 29.830 29.700 0.050 0.000 0.978 210 E HN 0.493 nan 8.360 nan 0.000 0.523 211 D N 0.299 120.726 120.400 0.045 0.000 2.396 211 D HA 0.325 4.950 4.640 -0.026 0.000 0.225 211 D C -0.427 175.895 176.300 0.036 0.000 1.121 211 D CA 0.151 54.173 54.000 0.036 0.000 0.853 211 D CB 1.364 42.181 40.800 0.029 0.000 1.043 211 D HN 0.169 nan 8.370 nan 0.000 0.500 212 S N 2.043 117.763 115.700 0.034 0.000 2.569 212 S HA -0.009 4.445 4.470 -0.026 0.000 0.280 212 S C -1.244 173.375 174.600 0.031 0.000 1.044 212 S CA -0.348 57.870 58.200 0.031 0.000 1.089 212 S CB -0.393 62.827 63.200 0.033 0.000 1.299 212 S HN 0.338 nan 8.310 nan 0.000 0.453 213 D N 0.303 120.720 120.400 0.028 0.000 2.453 213 D HA 0.505 5.130 4.640 -0.026 0.000 0.256 213 D C 0.465 176.780 176.300 0.026 0.000 1.152 213 D CA 0.319 54.335 54.000 0.026 0.000 0.818 213 D CB 0.669 41.481 40.800 0.020 0.000 1.259 213 D HN 0.671 nan 8.370 nan 0.000 0.531 217 W N 0.757 121.446 121.300 -1.017 0.000 2.826 217 W HA 0.431 5.074 4.660 -0.028 0.000 0.410 217 W C -1.000 175.333 176.519 -0.309 0.000 1.128 217 W CA -0.824 56.008 57.345 -0.855 0.000 1.176 217 W CB 0.075 29.111 29.460 -0.706 0.000 1.475 217 W HN 0.265 nan 8.180 nan 0.000 0.588 218 N N 0.738 119.480 118.700 0.069 0.000 3.245 218 N HA 0.069 4.794 4.740 -0.026 0.000 0.296 218 N C 0.233 175.731 175.510 -0.021 0.000 1.254 218 N CA 0.152 53.228 53.050 0.043 0.000 1.190 218 N CB 0.382 38.921 38.487 0.087 0.000 1.460 218 N HN 0.704 nan 8.380 nan 0.000 0.538 219 E N 1.570 121.584 120.200 -0.311 0.000 2.241 219 E HA -0.352 3.983 4.350 -0.026 0.000 0.244 219 E C 1.852 178.522 176.600 0.116 0.000 1.070 219 E CA 3.242 59.561 56.400 -0.135 0.000 0.998 219 E CB -0.682 28.846 29.700 -0.287 0.000 0.879 219 E HN 0.665 nan 8.360 nan 0.000 0.501 220 A N 0.829 123.676 122.820 0.045 0.000 1.915 220 A HA -0.326 3.978 4.320 -0.026 0.000 0.220 220 A C 1.926 179.577 177.584 0.112 0.000 1.198 220 A CA 2.378 54.461 52.037 0.076 0.000 0.647 220 A CB -0.755 18.267 19.000 0.036 0.000 0.825 220 A HN 0.255 nan 8.150 nan 0.000 0.456 221 D N -0.643 119.814 120.400 0.094 0.000 2.137 221 D HA 0.068 4.693 4.640 -0.026 0.000 0.202 221 D C 2.256 178.662 176.300 0.176 0.000 0.970 221 D CA 1.333 55.394 54.000 0.102 0.000 0.837 221 D CB -0.431 40.392 40.800 0.038 0.000 0.981 221 D HN 0.419 nan 8.370 nan 0.000 0.475 222 A N 0.705 123.633 122.820 0.180 0.000 2.070 222 A HA -0.133 4.171 4.320 -0.026 0.000 0.220 222 A C 2.076 179.951 177.584 0.485 0.000 1.159 222 A CA 0.862 53.019 52.037 0.199 0.000 0.656 222 A CB -0.357 18.670 19.000 0.045 0.000 0.800 222 A HN 0.224 nan 8.150 nan 0.000 0.453 223 L N -1.039 120.430 121.223 0.408 0.000 2.202 223 L HA 0.109 4.433 4.340 -0.026 0.000 0.205 223 L C 2.042 179.039 176.870 0.211 0.000 1.083 223 L CA 2.069 57.144 54.840 0.391 0.000 0.790 223 L CB -0.504 41.754 42.059 0.332 0.000 0.942 223 L HN 0.280 nan 8.230 nan 0.000 0.452 224 E N -0.483 119.831 120.200 0.192 0.000 2.017 224 E HA -0.259 4.075 4.350 -0.026 0.000 0.193 224 E C 2.020 178.712 176.600 0.153 0.000 0.997 224 E CA 1.643 58.127 56.400 0.140 0.000 0.804 224 E CB -0.632 29.147 29.700 0.132 0.000 0.757 224 E HN 0.447 nan 8.360 nan 0.000 0.448 225 F N 0.637 120.623 119.950 0.060 0.000 2.154 225 F HA -0.098 4.417 4.527 -0.019 0.000 0.301 225 F C 1.924 177.713 175.800 -0.019 0.000 1.087 225 F CA 1.893 59.944 58.000 0.083 0.000 1.274 225 F CB -0.866 38.237 39.000 0.173 0.000 1.009 225 F HN 0.069 nan 8.300 nan 0.000 0.485 226 G N -0.062 108.567 108.800 -0.285 0.000 2.453 226 G HA2 -0.269 3.676 3.960 -0.026 0.000 0.215 226 G HA3 -0.269 3.676 3.960 -0.026 0.000 0.215 226 G C 1.492 175.422 174.900 -1.617 0.000 1.201 226 G CA 0.723 44.923 45.100 -1.500 0.000 0.784 226 G HN 0.475 nan 8.290 nan 0.000 0.545 227 E N -0.181 119.562 120.200 -0.762 0.000 2.393 227 E HA -0.142 4.192 4.350 -0.026 0.000 0.201 227 E C 2.399 178.885 176.600 -0.190 0.000 1.025 227 E CA 0.387 56.624 56.400 -0.273 0.000 0.856 227 E CB -0.034 29.641 29.700 -0.042 0.000 0.771 227 E HN 0.392 nan 8.360 nan 0.000 0.526 228 R N 0.449 120.805 120.500 -0.241 0.000 2.127 228 R HA 0.013 4.338 4.340 -0.026 0.000 0.217 228 R C 2.138 178.365 176.300 -0.122 0.000 1.074 228 R CA 0.281 56.311 56.100 -0.116 0.000 0.991 228 R CB 0.113 30.394 30.300 -0.032 0.000 0.895 228 R HN 0.150 nan 8.270 nan 0.000 0.450 229 L N 0.224 121.322 121.223 -0.209 0.000 2.191 229 L HA -0.137 4.188 4.340 -0.026 0.000 0.212 229 L C 2.041 178.923 176.870 0.019 0.000 1.103 229 L CA 1.106 55.923 54.840 -0.038 0.000 0.769 229 L CB -0.406 41.697 42.059 0.075 0.000 0.908 229 L HN 0.172 nan 8.230 nan 0.000 0.438 230 S N -0.412 115.342 115.700 0.090 0.000 2.442 230 S HA -0.154 4.300 4.470 -0.026 0.000 0.236 230 S C 1.339 175.886 174.600 -0.089 0.000 1.007 230 S CA 1.233 59.476 58.200 0.071 0.000 0.965 230 S CB -0.159 63.119 63.200 0.129 0.000 0.773 230 S HN 0.518 nan 8.310 nan 0.000 0.504 231 D N 0.827 121.170 120.400 -0.095 0.000 2.431 231 D HA 0.177 4.802 4.640 -0.026 0.000 0.235 231 D C 1.741 177.947 176.300 -0.156 0.000 0.980 231 D CA 0.287 54.224 54.000 -0.105 0.000 0.912 231 D CB -0.174 40.594 40.800 -0.053 0.000 1.056 231 D HN 0.283 nan 8.370 nan 0.000 0.494 232 L N 1.409 122.539 121.223 -0.155 0.000 2.447 232 L HA -0.108 4.217 4.340 -0.026 0.000 0.225 232 L C 2.405 179.057 176.870 -0.363 0.000 1.148 232 L CA 0.431 55.177 54.840 -0.156 0.000 0.808 232 L CB -0.261 41.764 42.059 -0.056 0.000 0.928 232 L HN -0.021 nan 8.230 nan 0.000 0.448 233 A N 0.398 122.827 122.820 -0.651 0.000 1.930 233 A HA -0.144 4.160 4.320 -0.026 0.000 0.215 233 A C 2.202 179.483 177.584 -0.503 0.000 1.176 233 A CA 1.043 52.396 52.037 -1.139 0.000 0.632 233 A CB -0.160 18.130 19.000 -1.183 0.000 0.819 233 A HN 0.339 nan 8.150 nan 0.000 0.445 234 K N -0.176 120.039 120.400 -0.309 0.000 2.504 234 K HA 0.116 4.420 4.320 -0.026 0.000 0.195 234 K C 1.355 177.888 176.600 -0.112 0.000 1.036 234 K CA 0.749 56.933 56.287 -0.172 0.000 0.984 234 K CB -0.192 32.233 32.500 -0.126 0.000 0.788 234 K HN 0.540 nan 8.250 nan 0.000 0.488 235 I N 1.014 121.517 120.570 -0.112 0.000 2.270 235 I HA -0.135 4.020 4.170 -0.026 0.000 0.239 235 I C 1.034 177.138 176.117 -0.022 0.000 1.080 235 I CA 0.662 61.933 61.300 -0.048 0.000 1.383 235 I CB 0.118 38.102 38.000 -0.026 0.000 1.097 235 I HN 0.150 nan 8.210 nan 0.000 0.420 236 R N 0.127 120.624 120.500 -0.004 0.000 2.663 236 R HA 0.311 4.636 4.340 -0.026 0.000 0.267 236 R C -0.653 175.735 176.300 0.146 0.000 1.038 236 R CA -0.786 55.339 56.100 0.042 0.000 0.886 236 R CB 1.118 31.442 30.300 0.041 0.000 1.249 236 R HN -0.216 nan 8.270 nan 0.000 0.463 237 K N 0.797 121.274 120.400 0.127 0.000 2.632 237 K HA 0.123 4.428 4.320 -0.026 0.000 0.196 237 K C -0.309 176.335 176.600 0.073 0.000 1.023 237 K CA 0.250 56.653 56.287 0.193 0.000 1.098 237 K CB 0.085 32.621 32.500 0.060 0.000 0.862 237 K HN 0.330 nan 8.250 nan 0.000 0.504 241 F N 2.523 122.763 119.950 0.483 0.000 2.603 241 F HA 0.732 5.242 4.527 -0.028 0.000 0.317 241 F C -0.881 175.096 175.800 0.295 0.000 1.066 241 F CA -1.013 57.203 58.000 0.360 0.000 0.941 241 F CB 1.789 40.993 39.000 0.339 0.000 1.291 241 F HN 0.149 nan 8.300 nan 0.000 0.472 242 L N 3.398 124.854 121.223 0.387 0.000 2.353 242 L HA 0.487 4.811 4.340 -0.026 0.000 0.270 242 L C -0.882 176.047 176.870 0.098 0.000 1.003 242 L CA -0.271 54.700 54.840 0.218 0.000 0.862 242 L CB 1.070 43.196 42.059 0.111 0.000 1.221 242 L HN 0.485 nan 8.230 nan 0.000 0.430 243 I N 2.582 123.158 120.570 0.010 0.000 2.371 243 I HA 0.203 4.357 4.170 -0.026 0.000 0.290 243 I C 0.128 176.082 176.117 -0.272 0.000 1.028 243 I CA -0.110 61.028 61.300 -0.269 0.000 1.345 243 I CB 1.575 39.178 38.000 -0.663 0.000 1.407 243 I HN 0.497 nan 8.210 nan 0.000 0.501 244 T N 6.443 120.835 114.554 -0.269 0.000 2.749 244 T HA 0.440 4.775 4.350 -0.026 0.000 0.287 244 T C -0.368 174.187 174.700 -0.242 0.000 0.970 244 T CA -0.342 61.673 62.100 -0.143 0.000 0.980 244 T CB 0.324 69.153 68.868 -0.066 0.000 0.924 244 T HN 0.110 nan 8.240 nan 0.000 0.456 245 F N 1.920 121.883 119.950 0.021 0.000 2.404 245 F HA 0.539 5.052 4.527 -0.024 0.000 0.345 245 F C 1.407 177.223 175.800 0.027 0.000 1.110 245 F CA -0.433 57.582 58.000 0.025 0.000 1.130 245 F CB 0.904 39.924 39.000 0.033 0.000 1.129 245 F HN 0.730 nan 8.300 nan 0.000 0.500 246 G N 2.186 111.105 108.800 0.198 0.000 2.486 246 G HA2 0.276 4.220 3.960 -0.026 0.000 0.272 246 G HA3 0.276 4.220 3.960 -0.026 0.000 0.272 246 G C -0.777 174.197 174.900 0.124 0.000 1.426 246 G CA -0.561 44.614 45.100 0.125 0.000 1.058 246 G HN 0.552 nan 8.290 nan 0.000 0.531 247 E N -1.058 119.191 120.200 0.082 0.000 2.301 247 E HA 0.472 4.806 4.350 -0.026 0.000 0.275 247 E C 0.828 177.468 176.600 0.068 0.000 1.030 247 E CA 0.541 56.980 56.400 0.064 0.000 0.852 247 E CB 1.206 30.931 29.700 0.041 0.000 1.060 247 E HN 0.991 nan 8.360 nan 0.000 0.401 248 G N 1.041 109.874 108.800 0.054 0.000 2.199 248 G HA2 -0.259 3.685 3.960 -0.026 0.000 0.254 248 G HA3 -0.259 3.685 3.960 -0.026 0.000 0.254 248 G C 0.092 175.026 174.900 0.057 0.000 0.982 248 G CA 0.206 45.335 45.100 0.049 0.000 0.632 248 G HN 0.753 nan 8.290 nan 0.000 0.529 249 V N -2.422 117.545 119.914 0.088 0.000 2.555 249 V HA 0.941 5.046 4.120 -0.026 0.000 0.302 249 V C -0.337 175.739 176.094 -0.030 0.000 1.038 249 V CA -1.131 61.235 62.300 0.109 0.000 0.887 249 V CB 1.882 33.865 31.823 0.267 0.000 0.991 249 V HN 0.329 nan 8.190 nan 0.000 0.434 250 E N 3.046 123.115 120.200 -0.219 0.000 2.408 250 E HA 0.403 4.737 4.350 -0.026 0.000 0.275 250 E C -2.403 173.798 176.600 -0.665 0.000 0.935 250 E CA -1.896 54.142 56.400 -0.602 0.000 0.775 250 E CB 2.694 32.221 29.700 -0.288 0.000 1.277 250 E HN 0.362 nan 8.360 nan 0.000 0.455 251 P HA -0.299 nan 4.420 nan 0.000 0.219 251 P C 0.873 178.182 177.300 0.014 0.000 1.153 251 P CA 2.013 65.000 63.100 -0.188 0.000 0.865 251 P CB 0.061 31.748 31.700 -0.022 0.000 0.788 252 A N -1.381 121.409 122.820 -0.050 0.000 2.259 252 A HA -0.135 4.169 4.320 -0.026 0.000 0.212 252 A C 1.659 179.256 177.584 0.021 0.000 1.178 252 A CA 1.193 53.228 52.037 -0.003 0.000 0.734 252 A CB -0.977 18.009 19.000 -0.022 0.000 0.774 252 A HN 0.272 nan 8.150 nan 0.000 0.481 253 N N -1.223 117.501 118.700 0.040 0.000 2.184 253 N HA 0.178 4.902 4.740 -0.026 0.000 0.206 253 N C -0.677 174.883 175.510 0.084 0.000 1.151 253 N CA -0.026 53.059 53.050 0.059 0.000 0.878 253 N CB 0.743 39.269 38.487 0.065 0.000 1.014 253 N HN 0.377 nan 8.380 nan 0.000 0.512 254 L N 1.271 122.566 121.223 0.120 0.000 2.346 254 L HA 0.386 4.711 4.340 -0.026 0.000 0.274 254 L C -0.383 176.536 176.870 0.081 0.000 1.007 254 L CA -0.525 54.379 54.840 0.107 0.000 0.818 254 L CB 1.726 43.891 42.059 0.177 0.000 1.284 254 L HN -0.166 nan 8.230 nan 0.000 0.424 255 K N 3.801 124.212 120.400 0.017 0.000 2.270 255 K HA 0.860 5.165 4.320 -0.026 0.000 0.255 255 K C -1.170 175.398 176.600 -0.052 0.000 0.936 255 K CA -0.332 55.956 56.287 0.001 0.000 0.809 255 K CB 1.736 34.223 32.500 -0.023 0.000 1.131 255 K HN 0.685 nan 8.250 nan 0.000 0.427 256 A N 2.776 125.574 122.820 -0.036 0.000 3.339 256 A HA 0.231 4.535 4.320 -0.026 0.000 0.219 256 A C -0.805 176.745 177.584 -0.057 0.000 0.974 256 A CA -0.655 51.326 52.037 -0.094 0.000 1.050 256 A CB -0.125 18.799 19.000 -0.127 0.000 1.271 256 A HN 0.687 nan 8.150 nan 0.000 0.565 257 S N -0.422 115.234 115.700 -0.073 0.000 2.632 257 S HA 0.728 5.182 4.470 -0.026 0.000 0.271 257 S C -0.025 174.471 174.600 -0.172 0.000 1.260 257 S CA -0.581 57.567 58.200 -0.087 0.000 1.010 257 S CB 1.767 64.919 63.200 -0.080 0.000 0.965 257 S HN 0.602 nan 8.310 nan 0.000 0.534 258 V N 1.773 121.550 119.914 -0.229 0.000 2.417 258 V HA 0.371 4.476 4.120 -0.026 0.000 0.291 258 V C -0.378 175.389 176.094 -0.546 0.000 1.024 258 V CA -0.853 61.136 62.300 -0.519 0.000 0.861 258 V CB 1.422 32.886 31.823 -0.597 0.000 0.985 258 V HN 0.796 nan 8.190 nan 0.000 0.436 259 V N 5.719 125.119 119.914 -0.858 0.000 2.406 259 V HA 0.454 4.558 4.120 -0.026 0.000 0.272 259 V C -0.309 175.331 176.094 -0.756 0.000 1.043 259 V CA -0.129 61.739 62.300 -0.721 0.000 0.915 259 V CB 0.516 31.713 31.823 -1.042 0.000 0.988 259 V HN 0.621 nan 8.190 nan 0.000 0.466 260 F N 2.641 122.424 119.950 -0.278 0.000 2.497 260 F HA 0.530 5.042 4.527 -0.026 0.000 0.331 260 F C 0.676 176.406 175.800 -0.117 0.000 1.060 260 F CA -0.771 57.123 58.000 -0.176 0.000 0.989 260 F CB 1.355 40.315 39.000 -0.067 0.000 1.245 260 F HN 0.359 nan 8.300 nan 0.000 0.486 261 N N 1.127 119.904 118.700 0.128 0.000 2.443 261 N HA 0.203 4.928 4.740 -0.026 0.000 0.295 261 N C -1.142 174.414 175.510 0.078 0.000 1.076 261 N CA -0.553 52.538 53.050 0.068 0.000 0.919 261 N CB 1.648 40.159 38.487 0.041 0.000 1.176 261 N HN 0.597 nan 8.380 nan 0.000 0.487 262 Q N 1.908 121.735 119.800 0.045 0.000 2.314 262 Q HA 0.350 4.674 4.340 -0.026 0.000 0.257 262 Q C -0.011 176.001 176.000 0.019 0.000 0.975 262 Q CA -0.211 55.607 55.803 0.025 0.000 0.933 262 Q CB 1.109 29.855 28.738 0.013 0.000 1.195 262 Q HN 0.374 nan 8.270 nan 0.000 0.426 263 L N 0.000 121.232 121.223 0.015 0.000 2.949 263 L HA 0.000 4.324 4.340 -0.026 0.000 0.249 263 L CA 0.000 54.847 54.840 0.011 0.000 0.813 263 L CB 0.000 42.066 42.059 0.012 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502