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 1sra_1_A DATA FIRST_RESID 136 DATA SEQUENCE PPcLDSELTE FPLRMRDWLK NVLVTLYERD EDNNLLTEKQ KLRVKKIHEN DATA SEQUENCE EKRLEAGDHP VELLARDFEK NYNMYIFPVH WQFGQLDQHP IDGYLSHTEL DATA SEQUENCE APLRAPLIPM EHcTTRFFET cDLDNDKYIA LDEWAGcFGI KQKDIDKDLV DATA SEQUENCE I 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 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P C 0.000 177.376 177.300 0.127 0.000 1.155 136 P CA 0.000 63.105 63.100 0.009 0.000 0.800 136 P CB 0.000 31.630 31.700 -0.117 0.000 0.726 137 P HA 0.116 nan 4.420 nan 0.000 0.269 137 P C -0.558 176.868 177.300 0.209 0.000 1.215 137 P CA -0.104 63.064 63.100 0.114 0.000 0.780 137 P CB 0.884 32.618 31.700 0.056 0.000 0.898 138 c N 4.555 123.219 118.600 0.106 0.000 2.239 138 c HA 0.423 4.994 4.570 0.001 0.000 0.325 138 c C 0.539 174.634 174.090 0.008 0.000 1.231 138 c CA -0.766 55.572 56.329 0.016 0.000 1.652 138 c CB -1.932 40.464 42.510 -0.190 0.000 2.284 138 c HN 0.457 nan 8.230 nan 0.000 0.499 139 L N 5.645 126.895 121.223 0.045 0.000 2.467 139 L HA 0.197 4.537 4.340 0.001 0.000 0.270 139 L C 1.363 178.232 176.870 -0.002 0.000 1.205 139 L CA -0.038 54.816 54.840 0.024 0.000 0.828 139 L CB 0.510 42.593 42.059 0.039 0.000 1.101 139 L HN 0.638 nan 8.230 nan 0.000 0.479 140 D N -0.112 120.284 120.400 -0.005 0.000 2.144 140 D HA -0.154 4.486 4.640 0.001 0.000 0.199 140 D C 2.150 178.447 176.300 -0.004 0.000 0.984 140 D CA 1.666 55.659 54.000 -0.012 0.000 0.834 140 D CB -0.040 40.754 40.800 -0.011 0.000 0.955 140 D HN 0.701 nan 8.370 nan 0.000 0.465 141 S N 0.448 116.152 115.700 0.006 0.000 2.399 141 S HA -0.166 4.305 4.470 0.001 0.000 0.231 141 S C 1.808 176.418 174.600 0.016 0.000 1.022 141 S CA 0.899 59.105 58.200 0.011 0.000 0.983 141 S CB -0.310 62.898 63.200 0.014 0.000 0.803 141 S HN 0.313 nan 8.310 nan 0.000 0.480 142 E N 0.690 120.903 120.200 0.021 0.000 2.076 142 E HA 0.047 4.397 4.350 0.001 0.000 0.190 142 E C 2.004 178.611 176.600 0.012 0.000 0.979 142 E CA 0.761 57.178 56.400 0.028 0.000 0.807 142 E CB -0.294 29.436 29.700 0.051 0.000 0.761 142 E HN 0.380 nan 8.360 nan 0.000 0.454 143 L N 1.287 122.499 121.223 -0.017 0.000 2.081 143 L HA -0.187 4.154 4.340 0.001 0.000 0.212 143 L C 2.155 179.041 176.870 0.028 0.000 1.080 143 L CA 1.814 56.640 54.840 -0.023 0.000 0.754 143 L CB -0.636 41.395 42.059 -0.046 0.000 0.893 143 L HN 0.053 nan 8.230 nan 0.000 0.433 144 T N -0.663 113.901 114.554 0.017 0.000 2.788 144 T HA -0.162 4.188 4.350 0.001 0.000 0.268 144 T C 1.617 176.319 174.700 0.005 0.000 1.044 144 T CA 1.757 63.866 62.100 0.015 0.000 1.139 144 T CB -0.174 68.698 68.868 0.007 0.000 0.867 144 T HN 0.521 nan 8.240 nan 0.000 0.454 145 E N -0.011 120.191 120.200 0.003 0.000 2.299 145 E HA 0.056 4.406 4.350 0.001 0.000 0.193 145 E C 1.692 178.251 176.600 -0.067 0.000 0.998 145 E CA 0.038 56.423 56.400 -0.024 0.000 0.851 145 E CB -0.216 29.476 29.700 -0.014 0.000 0.795 145 E HN 0.437 nan 8.360 nan 0.000 0.492 146 F N 3.440 123.257 119.950 -0.222 0.000 2.045 146 F HA -0.239 4.289 4.527 0.000 0.000 0.297 146 F C -0.775 174.755 175.800 -0.450 0.000 1.114 146 F CA 2.189 59.971 58.000 -0.364 0.000 1.207 146 F CB -0.912 37.785 39.000 -0.504 0.000 0.964 146 F HN 0.025 nan 8.300 nan 0.000 0.486 147 P HA -0.181 nan 4.420 nan 0.000 0.216 147 P C 1.973 179.141 177.300 -0.221 0.000 1.150 147 P CA 1.781 64.659 63.100 -0.370 0.000 0.837 147 P CB -0.228 31.324 31.700 -0.246 0.000 0.786 148 L N -0.722 120.377 121.223 -0.207 0.000 2.046 148 L HA -0.100 4.240 4.340 0.001 0.000 0.208 148 L C 3.039 179.825 176.870 -0.141 0.000 1.077 148 L CA 1.661 56.396 54.840 -0.175 0.000 0.747 148 L CB -0.955 41.034 42.059 -0.117 0.000 0.896 148 L HN -0.177 nan 8.230 nan 0.000 0.432 149 R N -0.713 119.678 120.500 -0.181 0.000 2.073 149 R HA -0.168 4.173 4.340 0.001 0.000 0.234 149 R C 2.251 178.451 176.300 -0.167 0.000 1.134 149 R CA 1.691 57.696 56.100 -0.159 0.000 0.952 149 R CB -0.392 29.769 30.300 -0.233 0.000 0.850 149 R HN 0.173 nan 8.270 nan 0.000 0.433 150 M N 0.106 119.482 119.600 -0.375 0.000 2.086 150 M HA -0.132 4.348 4.480 0.001 0.000 0.261 150 M C 2.053 178.320 176.300 -0.055 0.000 1.067 150 M CA 1.756 56.882 55.300 -0.290 0.000 1.116 150 M CB -0.162 32.132 32.600 -0.510 0.000 1.348 150 M HN -0.015 nan 8.290 nan 0.000 0.407 151 R N -0.325 120.110 120.500 -0.109 0.000 2.083 151 R HA -0.203 4.138 4.340 0.001 0.000 0.237 151 R C 1.952 178.332 176.300 0.133 0.000 1.137 151 R CA 2.150 58.211 56.100 -0.065 0.000 0.951 151 R CB -0.541 29.680 30.300 -0.133 0.000 0.851 151 R HN 0.638 nan 8.270 nan 0.000 0.434 152 D N -0.979 119.511 120.400 0.150 0.000 2.144 152 D HA -0.212 4.429 4.640 0.001 0.000 0.200 152 D C 1.669 178.062 176.300 0.155 0.000 0.978 152 D CA 1.153 55.281 54.000 0.213 0.000 0.833 152 D CB -0.192 40.717 40.800 0.183 0.000 0.961 152 D HN 0.342 nan 8.370 nan 0.000 0.470 153 W N 0.886 122.175 121.300 -0.018 0.000 2.355 153 W HA -0.101 4.560 4.660 0.001 0.000 0.309 153 W C 1.811 178.326 176.519 -0.006 0.000 1.206 153 W CA 1.371 58.703 57.345 -0.022 0.000 1.284 153 W CB -0.386 29.041 29.460 -0.056 0.000 1.145 153 W HN 0.025 nan 8.180 nan 0.000 0.502 154 L N 0.734 121.956 121.223 -0.002 0.000 2.017 154 L HA -0.258 4.082 4.340 0.001 0.000 0.208 154 L C 2.701 179.441 176.870 -0.218 0.000 1.073 154 L CA 1.985 56.741 54.840 -0.140 0.000 0.745 154 L CB -1.104 40.980 42.059 0.041 0.000 0.894 154 L HN -0.022 nan 8.230 nan 0.000 0.432 155 K N 0.193 120.510 120.400 -0.139 0.000 2.032 155 K HA -0.197 4.123 4.320 0.001 0.000 0.209 155 K C 1.903 178.368 176.600 -0.224 0.000 1.048 155 K CA 1.614 57.783 56.287 -0.196 0.000 0.927 155 K CB -0.006 32.360 32.500 -0.223 0.000 0.712 155 K HN 0.337 nan 8.250 nan 0.000 0.441 156 N N 0.363 118.937 118.700 -0.210 0.000 2.216 156 N HA -0.112 4.629 4.740 0.001 0.000 0.183 156 N C 1.867 177.206 175.510 -0.285 0.000 1.017 156 N CA 0.947 53.875 53.050 -0.203 0.000 0.861 156 N CB -0.081 38.327 38.487 -0.131 0.000 0.986 156 N HN 0.016 nan 8.380 nan 0.000 0.428 157 V N 1.620 121.246 119.914 -0.479 0.000 2.358 157 V HA -0.163 3.958 4.120 0.001 0.000 0.246 157 V C 2.373 178.244 176.094 -0.373 0.000 1.047 157 V CA 0.942 62.945 62.300 -0.495 0.000 1.035 157 V CB -0.412 30.904 31.823 -0.845 0.000 0.658 157 V HN 0.168 nan 8.190 nan 0.000 0.452 158 L N -0.055 120.899 121.223 -0.449 0.000 2.083 158 L HA -0.114 4.227 4.340 0.001 0.000 0.209 158 L C 2.358 179.056 176.870 -0.288 0.000 1.083 158 L CA 1.769 56.279 54.840 -0.550 0.000 0.752 158 L CB -0.581 41.081 42.059 -0.662 0.000 0.899 158 L HN 0.149 nan 8.230 nan 0.000 0.433 159 V N -0.532 119.269 119.914 -0.187 0.000 2.407 159 V HA -0.294 3.826 4.120 0.001 0.000 0.248 159 V C 2.686 178.807 176.094 0.045 0.000 1.055 159 V CA 2.030 64.312 62.300 -0.029 0.000 1.049 159 V CB -1.243 30.571 31.823 -0.016 0.000 0.662 159 V HN 0.748 nan 8.190 nan 0.000 0.455 160 T N -1.617 112.913 114.554 -0.041 0.000 2.821 160 T HA -0.117 4.233 4.350 0.001 0.000 0.267 160 T C 1.883 176.564 174.700 -0.032 0.000 1.046 160 T CA 1.341 63.427 62.100 -0.022 0.000 1.139 160 T CB -0.431 68.407 68.868 -0.050 0.000 0.871 160 T HN 0.370 nan 8.240 nan 0.000 0.454 161 L N -0.601 120.581 121.223 -0.068 0.000 2.046 161 L HA -0.010 4.331 4.340 0.001 0.000 0.208 161 L C 2.625 179.465 176.870 -0.050 0.000 1.077 161 L CA 1.888 56.691 54.840 -0.062 0.000 0.747 161 L CB -0.768 41.233 42.059 -0.097 0.000 0.896 161 L HN 0.266 nan 8.230 nan 0.000 0.432 162 Y N 1.191 121.402 120.300 -0.149 0.000 2.128 162 Y HA -0.291 4.259 4.550 0.001 0.000 0.284 162 Y C 2.465 178.270 175.900 -0.158 0.000 1.154 162 Y CA 1.873 59.879 58.100 -0.156 0.000 1.149 162 Y CB -0.150 38.200 38.460 -0.183 0.000 0.976 162 Y HN 0.196 nan 8.280 nan 0.000 0.505 163 E N -0.332 119.776 120.200 -0.154 0.000 2.107 163 E HA -0.164 4.186 4.350 0.001 0.000 0.191 163 E C 2.240 178.732 176.600 -0.180 0.000 0.982 163 E CA 0.996 57.275 56.400 -0.203 0.000 0.809 163 E CB -0.107 29.585 29.700 -0.013 0.000 0.756 163 E HN 0.513 nan 8.360 nan 0.000 0.459 164 R N 1.021 121.450 120.500 -0.119 0.000 2.153 164 R HA -0.015 4.325 4.340 0.001 0.000 0.218 164 R C 0.537 176.773 176.300 -0.107 0.000 1.072 164 R CA 0.254 56.300 56.100 -0.089 0.000 0.990 164 R CB -0.161 30.109 30.300 -0.049 0.000 0.889 164 R HN 0.094 nan 8.270 nan 0.000 0.452 165 D N 1.782 122.096 120.400 -0.143 0.000 2.493 165 D HA -0.105 4.535 4.640 0.001 0.000 0.240 165 D C -0.601 175.618 176.300 -0.134 0.000 1.142 165 D CA 0.710 54.634 54.000 -0.128 0.000 0.872 165 D CB 0.562 41.274 40.800 -0.146 0.000 1.173 165 D HN 0.004 nan 8.370 nan 0.000 0.467 166 E N 3.175 123.324 120.200 -0.085 0.000 2.220 166 E HA 0.115 4.466 4.350 0.001 0.000 0.256 166 E C -0.985 175.583 176.600 -0.055 0.000 0.881 166 E CA -0.752 55.603 56.400 -0.076 0.000 0.766 166 E CB 0.538 30.203 29.700 -0.057 0.000 1.187 166 E HN 0.495 nan 8.360 nan 0.000 0.419 167 D N 3.832 124.197 120.400 -0.059 0.000 2.699 167 D HA -0.217 4.424 4.640 0.001 0.000 0.239 167 D C -0.545 175.740 176.300 -0.026 0.000 1.136 167 D CA 1.317 55.294 54.000 -0.039 0.000 0.668 167 D CB -1.450 39.333 40.800 -0.028 0.000 1.060 167 D HN 0.870 nan 8.370 nan 0.000 0.429 168 N N -0.838 117.845 118.700 -0.030 0.000 2.721 168 N HA -0.282 4.459 4.740 0.001 0.000 0.249 168 N C 0.935 176.448 175.510 0.005 0.000 1.072 168 N CA 0.962 54.007 53.050 -0.007 0.000 0.710 168 N CB -0.862 37.628 38.487 0.004 0.000 0.993 168 N HN 0.611 nan 8.380 nan 0.000 0.547 169 N N 0.144 118.841 118.700 -0.004 0.000 2.409 169 N HA -0.081 4.659 4.740 0.001 0.000 0.179 169 N C 0.960 176.483 175.510 0.022 0.000 1.032 169 N CA 1.032 54.086 53.050 0.006 0.000 0.898 169 N CB 0.013 38.498 38.487 -0.003 0.000 0.971 169 N HN 0.523 nan 8.380 nan 0.000 0.441 170 L N -0.903 120.334 121.223 0.022 0.000 2.547 170 L HA 0.400 4.740 4.340 0.001 0.000 0.218 170 L C 0.395 177.320 176.870 0.092 0.000 1.048 170 L CA 0.155 55.026 54.840 0.052 0.000 0.859 170 L CB 0.291 42.367 42.059 0.028 0.000 1.128 170 L HN -0.054 nan 8.230 nan 0.000 0.483 171 L N -0.239 121.027 121.223 0.071 0.000 2.370 171 L HA 0.406 4.747 4.340 0.001 0.000 0.266 171 L C 0.159 177.083 176.870 0.090 0.000 1.002 171 L CA -0.690 54.219 54.840 0.115 0.000 0.818 171 L CB 2.154 44.267 42.059 0.090 0.000 1.325 171 L HN 0.044 nan 8.230 nan 0.000 0.418 172 T N -3.069 111.556 114.554 0.118 0.000 2.813 172 T HA 0.059 4.409 4.350 0.001 0.000 0.297 172 T C 0.922 175.659 174.700 0.062 0.000 1.036 172 T CA -0.331 61.819 62.100 0.082 0.000 1.044 172 T CB 1.302 70.227 68.868 0.094 0.000 0.993 172 T HN 0.802 nan 8.240 nan 0.000 0.535 173 E N 0.619 120.841 120.200 0.037 0.000 2.085 173 E HA -0.223 4.128 4.350 0.001 0.000 0.194 173 E C 2.059 178.665 176.600 0.010 0.000 0.994 173 E CA 1.337 57.748 56.400 0.019 0.000 0.801 173 E CB -0.082 29.623 29.700 0.008 0.000 0.743 173 E HN 0.710 nan 8.360 nan 0.000 0.453 174 K N -0.069 120.338 120.400 0.012 0.000 2.026 174 K HA -0.186 4.135 4.320 0.001 0.000 0.208 174 K C 2.413 178.980 176.600 -0.055 0.000 1.048 174 K CA 1.802 58.077 56.287 -0.020 0.000 0.929 174 K CB -0.013 32.488 32.500 0.001 0.000 0.713 174 K HN 0.195 nan 8.250 nan 0.000 0.439 175 Q N 0.288 120.112 119.800 0.040 0.000 2.084 175 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 175 Q C 2.054 178.059 176.000 0.007 0.000 0.978 175 Q CA 1.504 57.365 55.803 0.097 0.000 0.844 175 Q CB -0.045 28.892 28.738 0.332 0.000 0.898 175 Q HN 0.175 nan 8.270 nan 0.000 0.426 176 K N 0.529 120.957 120.400 0.047 0.000 2.097 176 K HA -0.180 4.141 4.320 0.001 0.000 0.206 176 K C 1.970 178.597 176.600 0.046 0.000 1.049 176 K CA 0.811 57.153 56.287 0.092 0.000 0.933 176 K CB -0.077 32.478 32.500 0.090 0.000 0.717 176 K HN 0.087 nan 8.250 nan 0.000 0.442 177 L N 1.332 122.536 121.223 -0.032 0.000 2.093 177 L HA -0.088 4.252 4.340 0.001 0.000 0.208 177 L C 1.950 178.716 176.870 -0.173 0.000 1.085 177 L CA 1.574 56.370 54.840 -0.074 0.000 0.755 177 L CB -0.322 41.693 42.059 -0.074 0.000 0.904 177 L HN 0.075 nan 8.230 nan 0.000 0.435 178 R N -1.352 118.976 120.500 -0.286 0.000 2.092 178 R HA -0.064 4.276 4.340 0.001 0.000 0.231 178 R C 2.102 178.205 176.300 -0.328 0.000 1.119 178 R CA 1.411 57.246 56.100 -0.441 0.000 0.970 178 R CB -0.410 29.291 30.300 -1.000 0.000 0.864 178 R HN 0.300 nan 8.270 nan 0.000 0.440 179 V N 1.439 121.203 119.914 -0.251 0.000 2.548 179 V HA -0.215 3.905 4.120 0.001 0.000 0.249 179 V C 2.319 178.115 176.094 -0.497 0.000 1.055 179 V CA 1.496 63.647 62.300 -0.247 0.000 1.065 179 V CB -0.460 31.266 31.823 -0.161 0.000 0.681 179 V HN 0.307 nan 8.190 nan 0.000 0.462 180 K N 0.729 120.792 120.400 -0.562 0.000 2.103 180 K HA -0.246 4.075 4.320 0.001 0.000 0.207 180 K C 2.158 178.560 176.600 -0.329 0.000 1.048 180 K CA 1.672 57.563 56.287 -0.659 0.000 0.930 180 K CB -0.097 32.252 32.500 -0.251 0.000 0.716 180 K HN 0.440 nan 8.250 nan 0.000 0.444 181 K N 0.366 120.629 120.400 -0.228 0.000 2.097 181 K HA -0.091 4.230 4.320 0.001 0.000 0.206 181 K C 2.112 178.625 176.600 -0.144 0.000 1.049 181 K CA 1.488 57.684 56.287 -0.151 0.000 0.933 181 K CB -0.094 32.325 32.500 -0.135 0.000 0.717 181 K HN 0.197 nan 8.250 nan 0.000 0.442 182 I N 0.385 120.852 120.570 -0.173 0.000 2.286 182 I HA -0.265 3.905 4.170 0.001 0.000 0.245 182 I C 2.681 178.707 176.117 -0.152 0.000 1.104 182 I CA 1.079 62.285 61.300 -0.157 0.000 1.397 182 I CB -0.376 37.527 38.000 -0.162 0.000 1.072 182 I HN 0.322 nan 8.210 nan 0.000 0.417 183 H N 1.647 120.537 119.070 -0.300 0.000 2.387 183 H HA -0.136 4.421 4.556 0.001 0.000 0.299 183 H C 1.584 176.813 175.328 -0.165 0.000 1.090 183 H CA 1.584 57.474 56.048 -0.263 0.000 1.332 183 H CB 0.258 29.743 29.762 -0.462 0.000 1.386 183 H HN 0.441 nan 8.280 nan 0.000 0.516 184 E N 0.319 120.493 120.200 -0.044 0.000 2.478 184 E HA -0.041 4.309 4.350 0.001 0.000 0.194 184 E C 0.417 176.973 176.600 -0.074 0.000 1.045 184 E CA -0.368 56.012 56.400 -0.032 0.000 0.868 184 E CB 0.222 29.921 29.700 -0.002 0.000 0.885 184 E HN 0.222 nan 8.360 nan 0.000 0.505 185 N N 2.215 120.857 118.700 -0.097 0.000 2.438 185 N HA -0.089 4.651 4.740 0.001 0.000 0.267 185 N C 0.666 176.127 175.510 -0.082 0.000 1.222 185 N CA 0.387 53.387 53.050 -0.082 0.000 0.930 185 N CB 1.005 39.440 38.487 -0.086 0.000 1.083 185 N HN 0.160 nan 8.380 nan 0.000 0.476 186 E N 3.111 123.276 120.200 -0.059 0.000 2.160 186 E HA -0.178 4.172 4.350 0.001 0.000 0.195 186 E C 0.366 176.939 176.600 -0.045 0.000 0.991 186 E CA 1.260 57.631 56.400 -0.049 0.000 0.810 186 E CB 0.279 29.958 29.700 -0.034 0.000 0.742 186 E HN 0.514 nan 8.360 nan 0.000 0.466 187 K N 0.379 120.754 120.400 -0.041 0.000 2.404 187 K HA 0.066 4.386 4.320 0.001 0.000 0.194 187 K C 0.526 177.104 176.600 -0.037 0.000 1.023 187 K CA -0.275 55.993 56.287 -0.031 0.000 1.094 187 K CB 0.171 32.660 32.500 -0.018 0.000 0.841 187 K HN -0.042 nan 8.250 nan 0.000 0.523 188 R N 1.979 122.443 120.500 -0.061 0.000 2.522 188 R HA -0.007 4.333 4.340 0.001 0.000 0.284 188 R C -0.489 175.779 176.300 -0.053 0.000 1.032 188 R CA -0.260 55.795 56.100 -0.074 0.000 1.049 188 R CB 0.233 30.463 30.300 -0.118 0.000 0.956 188 R HN -0.026 nan 8.270 nan 0.000 0.422 189 L N 4.246 125.448 121.223 -0.036 0.000 2.361 189 L HA 0.174 4.514 4.340 0.001 0.000 0.278 189 L C -0.209 176.666 176.870 0.007 0.000 1.113 189 L CA 0.183 55.004 54.840 -0.033 0.000 0.849 189 L CB 0.858 42.882 42.059 -0.060 0.000 1.155 189 L HN 0.657 nan 8.230 nan 0.000 0.452 190 E N 4.104 124.329 120.200 0.042 0.000 2.392 190 E HA 0.513 4.864 4.350 0.001 0.000 0.259 190 E C -0.399 176.319 176.600 0.196 0.000 1.108 190 E CA 0.116 56.557 56.400 0.069 0.000 0.916 190 E CB 1.091 30.816 29.700 0.041 0.000 0.989 190 E HN 0.816 nan 8.360 nan 0.000 0.432 191 A N 1.785 124.669 122.820 0.107 0.000 2.498 191 A HA 0.550 4.871 4.320 0.001 0.000 0.239 191 A C 0.543 178.125 177.584 -0.003 0.000 1.068 191 A CA 0.764 52.853 52.037 0.087 0.000 0.766 191 A CB -0.282 18.734 19.000 0.026 0.000 1.003 191 A HN 0.705 nan 8.150 nan 0.000 0.497 192 G N 0.303 108.973 108.800 -0.218 0.000 2.340 192 G HA2 0.410 4.371 3.960 0.001 0.000 0.299 192 G HA3 0.410 4.371 3.960 0.001 0.000 0.299 192 G C -1.844 172.699 174.900 -0.594 0.000 1.291 192 G CA -0.390 44.454 45.100 -0.427 0.000 0.841 192 G HN 0.673 nan 8.290 nan 0.000 0.500 193 D N 0.623 120.764 120.400 -0.433 0.000 2.411 193 D HA 0.407 5.047 4.640 0.001 0.000 0.225 193 D C -0.509 175.646 176.300 -0.241 0.000 1.156 193 D CA -0.148 53.701 54.000 -0.252 0.000 0.874 193 D CB -0.067 40.669 40.800 -0.107 0.000 1.034 193 D HN 0.295 nan 8.370 nan 0.000 0.502 194 H N 4.290 123.375 119.070 0.025 0.000 2.466 194 H HA 0.361 4.918 4.556 0.001 0.000 0.338 194 H C -1.841 173.499 175.328 0.020 0.000 1.091 194 H CA -1.789 54.274 56.048 0.025 0.000 1.207 194 H CB 1.295 31.077 29.762 0.033 0.000 1.466 194 H HN 0.345 nan 8.280 nan 0.000 0.493 195 P HA -0.079 nan 4.420 nan 0.000 0.269 195 P C 1.262 178.606 177.300 0.074 0.000 1.215 195 P CA -0.164 62.983 63.100 0.080 0.000 0.780 195 P CB 1.560 33.296 31.700 0.060 0.000 0.898 196 V N 1.745 121.686 119.914 0.046 0.000 2.469 196 V HA -0.227 3.894 4.120 0.001 0.000 0.251 196 V C 2.232 178.341 176.094 0.025 0.000 1.064 196 V CA 2.242 64.560 62.300 0.030 0.000 1.066 196 V CB -0.978 30.853 31.823 0.012 0.000 0.667 196 V HN 0.609 nan 8.190 nan 0.000 0.461 197 E N -0.123 120.093 120.200 0.026 0.000 2.204 197 E HA -0.225 4.126 4.350 0.001 0.000 0.194 197 E C 2.094 178.707 176.600 0.022 0.000 0.989 197 E CA 1.351 57.765 56.400 0.022 0.000 0.824 197 E CB -0.637 29.076 29.700 0.021 0.000 0.756 197 E HN 0.579 nan 8.360 nan 0.000 0.477 198 L N 0.777 122.013 121.223 0.023 0.000 2.109 198 L HA -0.005 4.336 4.340 0.001 0.000 0.207 198 L C 2.378 179.243 176.870 -0.007 0.000 1.086 198 L CA 1.008 55.849 54.840 0.000 0.000 0.760 198 L CB -0.258 41.793 42.059 -0.013 0.000 0.910 198 L HN 0.025 nan 8.230 nan 0.000 0.437 199 L N -0.889 120.343 121.223 0.015 0.000 2.056 199 L HA -0.160 4.180 4.340 0.001 0.000 0.207 199 L C 2.668 179.555 176.870 0.028 0.000 1.078 199 L CA 1.134 55.989 54.840 0.025 0.000 0.749 199 L CB -0.976 41.103 42.059 0.033 0.000 0.901 199 L HN 0.337 nan 8.230 nan 0.000 0.433 200 A N 0.327 123.162 122.820 0.026 0.000 1.902 200 A HA -0.256 4.065 4.320 0.001 0.000 0.217 200 A C 2.369 180.003 177.584 0.084 0.000 1.181 200 A CA 1.912 53.981 52.037 0.052 0.000 0.623 200 A CB -0.501 18.521 19.000 0.037 0.000 0.818 200 A HN 0.320 nan 8.150 nan 0.000 0.443 201 R N 0.016 120.547 120.500 0.052 0.000 2.075 201 R HA -0.148 4.193 4.340 0.001 0.000 0.232 201 R C 1.769 178.103 176.300 0.056 0.000 1.126 201 R CA 1.931 58.057 56.100 0.043 0.000 0.963 201 R CB -0.572 29.741 30.300 0.022 0.000 0.858 201 R HN 0.516 nan 8.270 nan 0.000 0.435 202 D N -0.976 119.465 120.400 0.068 0.000 2.144 202 D HA -0.180 4.460 4.640 0.001 0.000 0.200 202 D C 1.482 177.885 176.300 0.172 0.000 0.978 202 D CA 0.981 55.049 54.000 0.114 0.000 0.833 202 D CB -0.122 40.758 40.800 0.133 0.000 0.961 202 D HN 0.274 nan 8.370 nan 0.000 0.470 203 F N 1.483 121.379 119.950 -0.091 0.000 2.171 203 F HA -0.044 4.483 4.527 0.001 0.000 0.300 203 F C 1.928 177.735 175.800 0.011 0.000 1.090 203 F CA 1.327 59.179 58.000 -0.246 0.000 1.293 203 F CB -0.163 38.622 39.000 -0.359 0.000 1.013 203 F HN 0.005 nan 8.300 nan 0.000 0.486 204 E N -0.077 120.105 120.200 -0.030 0.000 2.028 204 E HA -0.182 4.169 4.350 0.001 0.000 0.191 204 E C 2.097 178.658 176.600 -0.065 0.000 0.988 204 E CA 1.163 57.506 56.400 -0.096 0.000 0.799 204 E CB -0.184 29.505 29.700 -0.018 0.000 0.755 204 E HN 0.279 nan 8.360 nan 0.000 0.447 205 K N 0.528 120.928 120.400 -0.000 0.000 2.116 205 K HA 0.035 4.356 4.320 0.001 0.000 0.203 205 K C 0.954 177.584 176.600 0.049 0.000 1.052 205 K CA 0.631 56.929 56.287 0.019 0.000 0.952 205 K CB 0.052 32.567 32.500 0.025 0.000 0.729 205 K HN 0.084 nan 8.250 nan 0.000 0.446 206 N N 0.383 119.143 118.700 0.101 0.000 2.480 206 N HA 0.001 4.741 4.740 0.001 0.000 0.281 206 N C 0.636 176.298 175.510 0.253 0.000 1.381 206 N CA -0.059 53.084 53.050 0.156 0.000 0.903 206 N CB 0.420 39.003 38.487 0.160 0.000 1.274 206 N HN 0.125 nan 8.380 nan 0.000 0.505 207 Y N 2.312 122.586 120.300 -0.043 0.000 2.139 207 Y HA -0.283 4.267 4.550 0.001 0.000 0.282 207 Y C 1.485 177.442 175.900 0.095 0.000 1.179 207 Y CA 2.030 60.008 58.100 -0.203 0.000 1.161 207 Y CB -0.327 37.879 38.460 -0.423 0.000 0.970 207 Y HN 0.154 nan 8.280 nan 0.000 0.511 208 N N 0.254 118.950 118.700 -0.007 0.000 2.137 208 N HA -0.231 4.510 4.740 0.001 0.000 0.190 208 N C 1.632 177.097 175.510 -0.076 0.000 1.017 208 N CA 1.908 54.916 53.050 -0.071 0.000 0.859 208 N CB -0.348 38.160 38.487 0.035 0.000 1.002 208 N HN 0.630 nan 8.380 nan 0.000 0.428 209 M N -1.825 117.744 119.600 -0.051 0.000 2.628 209 M HA 0.116 4.596 4.480 0.001 0.000 0.232 209 M C 0.279 176.415 176.300 -0.273 0.000 1.128 209 M CA 0.984 56.189 55.300 -0.157 0.000 1.040 209 M CB -0.036 32.435 32.600 -0.215 0.000 1.608 209 M HN 0.063 nan 8.290 nan 0.000 0.507 210 Y N 0.257 120.535 120.300 -0.036 0.000 2.481 210 Y HA 0.329 4.879 4.550 0.001 0.000 0.258 210 Y C 1.938 177.865 175.900 0.046 0.000 1.103 210 Y CA -0.068 58.059 58.100 0.044 0.000 1.287 210 Y CB 0.014 38.607 38.460 0.220 0.000 1.108 210 Y HN 0.177 nan 8.280 nan 0.000 0.529 211 I N -0.864 119.763 120.570 0.095 0.000 2.127 211 I HA -0.346 3.825 4.170 0.001 0.000 0.241 211 I C 2.207 178.539 176.117 0.358 0.000 1.075 211 I CA 1.711 63.121 61.300 0.183 0.000 1.334 211 I CB -0.379 37.664 38.000 0.073 0.000 1.040 211 I HN 0.174 nan 8.210 nan 0.000 0.405 212 F N 2.288 122.311 119.950 0.121 0.000 2.113 212 F HA -0.043 4.484 4.527 0.001 0.000 0.297 212 F C -0.621 175.320 175.800 0.235 0.000 1.103 212 F CA 1.100 59.189 58.000 0.148 0.000 1.248 212 F CB -1.776 37.243 39.000 0.031 0.000 0.999 212 F HN -0.041 nan 8.300 nan 0.000 0.475 213 P HA -0.186 nan 4.420 nan 0.000 0.216 213 P C 2.173 179.531 177.300 0.097 0.000 1.153 213 P CA 1.920 64.973 63.100 -0.078 0.000 0.858 213 P CB -0.056 31.611 31.700 -0.054 0.000 0.789 214 V N -1.322 118.680 119.914 0.147 0.000 2.358 214 V HA -0.263 3.857 4.120 0.001 0.000 0.246 214 V C 2.159 178.466 176.094 0.354 0.000 1.047 214 V CA 2.023 64.452 62.300 0.214 0.000 1.035 214 V CB -1.270 30.644 31.823 0.151 0.000 0.658 214 V HN 0.183 nan 8.190 nan 0.000 0.452 215 H N -2.254 116.938 119.070 0.203 0.000 2.333 215 H HA -0.185 4.371 4.556 0.001 0.000 0.302 215 H C 1.858 177.204 175.328 0.031 0.000 1.075 215 H CA 2.169 58.297 56.048 0.134 0.000 1.348 215 H CB -0.291 29.547 29.762 0.127 0.000 1.393 215 H HN 0.590 nan 8.280 nan 0.000 0.509 216 W N 1.828 122.982 121.300 -0.244 0.000 2.325 216 W HA -0.268 4.393 4.660 0.001 0.000 0.299 216 W C 2.391 178.829 176.519 -0.135 0.000 1.215 216 W CA 1.891 59.024 57.345 -0.353 0.000 1.244 216 W CB -0.107 28.858 29.460 -0.824 0.000 1.140 216 W HN 0.153 nan 8.180 nan 0.000 0.523 217 Q N -0.297 119.478 119.800 -0.043 0.000 2.119 217 Q HA -0.209 4.131 4.340 0.001 0.000 0.201 217 Q C 2.110 177.882 176.000 -0.380 0.000 0.972 217 Q CA 2.092 57.760 55.803 -0.225 0.000 0.847 217 Q CB -1.101 27.815 28.738 0.296 0.000 0.903 217 Q HN 0.442 nan 8.270 nan 0.000 0.433 218 F N -0.248 119.375 119.950 -0.545 0.000 2.102 218 F HA -0.005 4.522 4.527 0.001 0.000 0.298 218 F C 1.910 177.364 175.800 -0.576 0.000 1.105 218 F CA 1.926 59.381 58.000 -0.907 0.000 1.239 218 F CB -0.671 37.730 39.000 -0.998 0.000 0.991 218 F HN 0.190 nan 8.300 nan 0.000 0.474 219 G N -0.400 108.274 108.800 -0.210 0.000 2.450 219 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 219 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 219 G C 1.477 176.132 174.900 -0.409 0.000 1.130 219 G CA 0.704 45.666 45.100 -0.230 0.000 0.760 219 G HN 0.345 nan 8.290 nan 0.000 0.557 220 Q N -0.211 119.231 119.800 -0.595 0.000 2.172 220 Q HA 0.114 4.455 4.340 0.001 0.000 0.200 220 Q C 2.659 178.395 176.000 -0.439 0.000 0.964 220 Q CA 0.667 56.131 55.803 -0.564 0.000 0.855 220 Q CB -0.109 28.152 28.738 -0.795 0.000 0.918 220 Q HN 0.522 nan 8.270 nan 0.000 0.444 221 L N 0.148 121.066 121.223 -0.510 0.000 2.354 221 L HA 0.049 4.390 4.340 0.001 0.000 0.212 221 L C 0.708 177.275 176.870 -0.506 0.000 1.091 221 L CA -0.017 54.545 54.840 -0.464 0.000 0.828 221 L CB 0.090 41.843 42.059 -0.509 0.000 0.973 221 L HN -0.018 nan 8.230 nan 0.000 0.461 222 D N 0.624 120.655 120.400 -0.615 0.000 2.416 222 D HA 0.034 4.675 4.640 0.001 0.000 0.240 222 D C 0.650 176.723 176.300 -0.377 0.000 1.250 222 D CA 0.392 54.086 54.000 -0.510 0.000 0.967 222 D CB 0.563 41.034 40.800 -0.548 0.000 1.059 222 D HN 0.110 nan 8.370 nan 0.000 0.512 223 Q N 1.761 121.292 119.800 -0.448 0.000 2.123 223 Q HA 0.047 4.388 4.340 0.001 0.000 0.244 223 Q C -0.249 175.350 176.000 -0.668 0.000 0.769 223 Q CA 0.056 55.491 55.803 -0.613 0.000 0.938 223 Q CB 0.640 28.819 28.738 -0.932 0.000 1.170 223 Q HN 0.598 nan 8.270 nan 0.000 0.469 224 H N 1.532 120.567 119.070 -0.059 0.000 2.380 224 H HA 0.302 4.858 4.556 0.001 0.000 0.231 224 H C -2.179 173.152 175.328 0.006 0.000 1.415 224 H CA -1.295 54.737 56.048 -0.027 0.000 1.433 224 H CB 0.940 30.680 29.762 -0.037 0.000 1.544 224 H HN 0.065 nan 8.280 nan 0.000 0.503 225 P HA 0.221 nan 4.420 nan 0.000 0.284 225 P C 0.026 177.320 177.300 -0.010 0.000 1.287 225 P CA -0.857 62.268 63.100 0.042 0.000 0.824 225 P CB 2.155 33.889 31.700 0.056 0.000 1.180 226 I N 1.749 122.296 120.570 -0.040 0.000 2.436 226 I HA 0.040 4.210 4.170 0.001 0.000 0.289 226 I C -0.202 175.934 176.117 0.031 0.000 1.083 226 I CA 0.328 61.602 61.300 -0.043 0.000 1.372 226 I CB 0.021 37.986 38.000 -0.060 0.000 1.408 226 I HN 0.383 nan 8.210 nan 0.000 0.516 227 D N 4.242 124.690 120.400 0.079 0.000 2.530 227 D HA 0.137 4.778 4.640 0.001 0.000 0.290 227 D C 0.824 177.241 176.300 0.196 0.000 1.398 227 D CA 0.443 54.540 54.000 0.161 0.000 0.848 227 D CB 0.164 41.093 40.800 0.216 0.000 1.279 227 D HN 0.752 nan 8.370 nan 0.000 0.483 228 G N -0.165 108.703 108.800 0.113 0.000 2.159 228 G HA2 -0.264 3.697 3.960 0.001 0.000 0.256 228 G HA3 -0.264 3.697 3.960 0.001 0.000 0.256 228 G C -0.452 174.344 174.900 -0.172 0.000 0.977 228 G CA 0.491 45.593 45.100 0.003 0.000 0.652 228 G HN 0.394 nan 8.290 nan 0.000 0.531 229 Y N -1.179 119.279 120.300 0.263 0.000 2.576 229 Y HA 0.735 5.286 4.550 0.001 0.000 0.346 229 Y C 0.345 176.290 175.900 0.075 0.000 1.018 229 Y CA -1.248 57.019 58.100 0.278 0.000 1.050 229 Y CB 1.674 40.306 38.460 0.288 0.000 1.280 229 Y HN 0.056 nan 8.280 nan 0.000 0.474 230 L N 2.607 123.932 121.223 0.171 0.000 2.343 230 L HA 0.512 4.852 4.340 0.001 0.000 0.278 230 L C -0.054 176.726 176.870 -0.150 0.000 0.996 230 L CA -0.691 54.068 54.840 -0.135 0.000 0.831 230 L CB 1.630 43.478 42.059 -0.352 0.000 1.232 230 L HN 0.786 nan 8.230 nan 0.000 0.413 231 S N -0.214 115.308 115.700 -0.298 0.000 2.661 231 S HA 0.103 4.573 4.470 0.001 0.000 0.265 231 S C 1.024 175.432 174.600 -0.320 0.000 1.225 231 S CA -0.237 57.575 58.200 -0.647 0.000 0.986 231 S CB 1.022 63.868 63.200 -0.589 0.000 1.008 231 S HN 0.718 nan 8.310 nan 0.000 0.565 232 H N 0.359 119.227 119.070 -0.337 0.000 2.387 232 H HA -0.011 4.545 4.556 0.001 0.000 0.299 232 H C 1.818 177.072 175.328 -0.123 0.000 1.090 232 H CA 2.518 58.462 56.048 -0.173 0.000 1.332 232 H CB -0.669 29.018 29.762 -0.125 0.000 1.386 232 H HN 0.687 nan 8.280 nan 0.000 0.516 233 T N 0.039 114.550 114.554 -0.071 0.000 2.821 233 T HA -0.098 4.253 4.350 0.001 0.000 0.267 233 T C 1.630 176.272 174.700 -0.097 0.000 1.046 233 T CA 1.400 63.461 62.100 -0.064 0.000 1.139 233 T CB -0.069 68.789 68.868 -0.017 0.000 0.871 233 T HN 0.495 nan 8.240 nan 0.000 0.454 234 E N 0.520 120.650 120.200 -0.117 0.000 2.347 234 E HA 0.060 4.410 4.350 0.001 0.000 0.196 234 E C 1.700 178.195 176.600 -0.175 0.000 1.008 234 E CA 0.457 56.785 56.400 -0.120 0.000 0.852 234 E CB -0.107 29.493 29.700 -0.167 0.000 0.783 234 E HN 0.423 nan 8.360 nan 0.000 0.505 235 L N 0.089 121.181 121.223 -0.218 0.000 2.558 235 L HA 0.070 4.410 4.340 0.001 0.000 0.225 235 L C 2.303 179.090 176.870 -0.139 0.000 1.128 235 L CA -0.041 54.675 54.840 -0.207 0.000 0.868 235 L CB -0.140 41.752 42.059 -0.278 0.000 1.006 235 L HN 0.117 nan 8.230 nan 0.000 0.454 236 A N 1.377 124.108 122.820 -0.148 0.000 1.940 236 A HA -0.195 4.126 4.320 0.001 0.000 0.221 236 A C -0.114 177.456 177.584 -0.022 0.000 1.190 236 A CA 1.932 53.915 52.037 -0.091 0.000 0.647 236 A CB -1.760 17.201 19.000 -0.066 0.000 0.821 236 A HN 0.282 nan 8.150 nan 0.000 0.457 237 P HA -0.110 nan 4.420 nan 0.000 0.219 237 P C 1.043 178.382 177.300 0.066 0.000 1.146 237 P CA 0.824 63.948 63.100 0.039 0.000 0.808 237 P CB -0.105 31.623 31.700 0.047 0.000 0.779 238 L N -1.536 119.737 121.223 0.084 0.000 2.599 238 L HA 0.067 4.408 4.340 0.001 0.000 0.230 238 L C 1.825 178.761 176.870 0.111 0.000 1.141 238 L CA 0.532 55.453 54.840 0.135 0.000 0.877 238 L CB -0.301 41.931 42.059 0.288 0.000 1.009 238 L HN -0.091 nan 8.230 nan 0.000 0.447 239 R N 0.254 120.793 120.500 0.065 0.000 2.427 239 R HA 0.297 4.638 4.340 0.001 0.000 0.262 239 R C 0.559 176.882 176.300 0.038 0.000 0.943 239 R CA -0.201 55.931 56.100 0.055 0.000 1.081 239 R CB 0.501 30.817 30.300 0.028 0.000 1.166 239 R HN 0.117 nan 8.270 nan 0.000 0.534 240 A N 2.069 124.905 122.820 0.027 0.000 2.354 240 A HA 0.287 4.607 4.320 0.001 0.000 0.269 240 A C -1.501 176.087 177.584 0.007 0.000 1.109 240 A CA -1.420 50.630 52.037 0.021 0.000 0.800 240 A CB 0.315 19.333 19.000 0.030 0.000 1.045 240 A HN -0.057 nan 8.150 nan 0.000 0.489 241 P HA -0.181 nan 4.420 nan 0.000 0.217 241 P C 0.896 178.189 177.300 -0.012 0.000 1.148 241 P CA 1.282 64.386 63.100 0.007 0.000 0.834 241 P CB -0.018 31.690 31.700 0.013 0.000 0.783 242 L N -1.484 119.732 121.223 -0.012 0.000 2.612 242 L HA 0.098 4.439 4.340 0.001 0.000 0.230 242 L C 1.002 177.787 176.870 -0.141 0.000 1.140 242 L CA -0.096 54.731 54.840 -0.022 0.000 0.896 242 L CB -0.400 41.687 42.059 0.048 0.000 1.065 242 L HN -0.080 nan 8.230 nan 0.000 0.447 243 I N 2.024 122.463 120.570 -0.218 0.000 2.395 243 I HA 0.260 4.430 4.170 0.001 0.000 0.289 243 I C -1.960 173.941 176.117 -0.360 0.000 1.023 243 I CA -2.602 58.405 61.300 -0.488 0.000 1.350 243 I CB 0.855 38.652 38.000 -0.338 0.000 1.409 243 I HN -0.219 nan 8.210 nan 0.000 0.507 244 P HA 0.123 nan 4.420 nan 0.000 0.268 244 P C 0.102 177.317 177.300 -0.143 0.000 1.204 244 P CA -0.126 62.813 63.100 -0.268 0.000 0.768 244 P CB 0.396 31.917 31.700 -0.298 0.000 0.842 245 M N 0.107 119.723 119.600 0.026 0.000 2.393 245 M HA -0.233 4.247 4.480 0.001 0.000 0.201 245 M C 1.245 177.675 176.300 0.217 0.000 0.403 245 M CA 0.924 56.335 55.300 0.185 0.000 0.471 245 M CB -1.465 31.233 32.600 0.164 0.000 1.669 245 M HN 0.489 nan 8.290 nan 0.000 0.864 246 E N 1.727 122.032 120.200 0.176 0.000 2.331 246 E HA -0.215 4.136 4.350 0.001 0.000 0.199 246 E C 1.423 178.101 176.600 0.130 0.000 1.008 246 E CA 2.224 58.713 56.400 0.149 0.000 0.843 246 E CB -0.488 29.254 29.700 0.070 0.000 0.761 246 E HN 0.861 nan 8.360 nan 0.000 0.507 247 H N -0.876 118.217 119.070 0.038 0.000 2.555 247 H HA 0.111 4.668 4.556 0.001 0.000 0.269 247 H C 1.196 176.511 175.328 -0.022 0.000 0.988 247 H CA 0.710 56.765 56.048 0.012 0.000 1.178 247 H CB -0.872 28.895 29.762 0.007 0.000 1.373 247 H HN 0.169 nan 8.280 nan 0.000 0.588 248 c N 0.929 119.218 118.600 -0.518 0.000 2.780 248 c HA 0.091 4.662 4.570 0.001 0.000 0.267 248 c C 2.597 176.312 174.090 -0.624 0.000 1.266 248 c CA 0.519 56.511 56.329 -0.562 0.000 1.709 248 c CB -0.538 41.624 42.510 -0.580 0.000 1.975 248 c HN 0.598 nan 8.230 nan 0.000 0.582 249 T N 1.339 115.656 114.554 -0.394 0.000 2.635 249 T HA -0.206 4.145 4.350 0.001 0.000 0.267 249 T C 1.887 176.543 174.700 -0.072 0.000 1.040 249 T CA 2.528 64.476 62.100 -0.253 0.000 1.156 249 T CB -0.441 68.520 68.868 0.155 0.000 0.863 249 T HN 0.554 nan 8.240 nan 0.000 0.430 250 T N 1.046 115.606 114.554 0.010 0.000 2.746 250 T HA -0.074 4.277 4.350 0.001 0.000 0.267 250 T C 2.066 176.766 174.700 0.000 0.000 1.039 250 T CA 1.179 63.336 62.100 0.095 0.000 1.142 250 T CB -0.179 68.766 68.868 0.128 0.000 0.866 250 T HN 0.295 nan 8.240 nan 0.000 0.444 251 R N -0.330 120.106 120.500 -0.106 0.000 2.092 251 R HA -0.036 4.304 4.340 0.001 0.000 0.231 251 R C 2.167 178.338 176.300 -0.215 0.000 1.119 251 R CA 1.070 57.088 56.100 -0.137 0.000 0.970 251 R CB -0.363 29.850 30.300 -0.146 0.000 0.864 251 R HN 0.388 nan 8.270 nan 0.000 0.440 252 F N 0.111 119.733 119.950 -0.548 0.000 2.146 252 F HA -0.115 4.412 4.527 0.001 0.000 0.298 252 F C 1.337 176.762 175.800 -0.625 0.000 1.096 252 F CA 1.305 58.870 58.000 -0.724 0.000 1.275 252 F CB -0.236 37.977 39.000 -1.311 0.000 1.008 252 F HN -0.065 nan 8.300 nan 0.000 0.480 253 F N 1.112 120.918 119.950 -0.240 0.000 2.259 253 F HA -0.057 4.471 4.527 0.001 0.000 0.298 253 F C 2.290 177.981 175.800 -0.182 0.000 1.088 253 F CA 1.235 59.108 58.000 -0.212 0.000 1.358 253 F CB -0.990 38.020 39.000 0.018 0.000 1.040 253 F HN 0.050 nan 8.300 nan 0.000 0.505 254 E N -0.627 119.559 120.200 -0.024 0.000 2.118 254 E HA -0.195 4.156 4.350 0.001 0.000 0.195 254 E C 2.122 178.661 176.600 -0.102 0.000 0.992 254 E CA 1.751 58.136 56.400 -0.026 0.000 0.804 254 E CB -0.426 29.252 29.700 -0.036 0.000 0.741 254 E HN 0.256 nan 8.360 nan 0.000 0.458 255 T N 0.148 114.563 114.554 -0.233 0.000 2.788 255 T HA -0.138 4.212 4.350 0.001 0.000 0.268 255 T C 1.887 176.410 174.700 -0.295 0.000 1.044 255 T CA 1.103 63.028 62.100 -0.292 0.000 1.139 255 T CB -0.169 68.435 68.868 -0.440 0.000 0.867 255 T HN 0.333 nan 8.240 nan 0.000 0.454 256 c N 1.072 119.463 118.600 -0.349 0.000 2.514 256 c HA 0.134 4.705 4.570 0.001 0.000 0.271 256 c C 1.253 175.331 174.090 -0.021 0.000 1.399 256 c CA -0.939 55.263 56.329 -0.212 0.000 1.765 256 c CB -0.874 41.525 42.510 -0.185 0.000 1.893 256 c HN 0.451 nan 8.230 nan 0.000 0.531 257 D N 1.427 121.835 120.400 0.014 0.000 2.545 257 D HA 0.126 4.767 4.640 0.001 0.000 0.227 257 D C 1.170 177.495 176.300 0.041 0.000 1.150 257 D CA 0.053 54.097 54.000 0.073 0.000 1.046 257 D CB -0.258 40.596 40.800 0.090 0.000 1.098 257 D HN 0.403 nan 8.370 nan 0.000 0.502 258 L N 1.339 122.586 121.223 0.040 0.000 2.131 258 L HA -0.116 4.225 4.340 0.001 0.000 0.210 258 L C 1.540 178.431 176.870 0.036 0.000 1.092 258 L CA 1.031 55.886 54.840 0.026 0.000 0.759 258 L CB -0.271 41.803 42.059 0.026 0.000 0.903 258 L HN 0.309 nan 8.230 nan 0.000 0.435 259 D N -2.405 118.030 120.400 0.059 0.000 2.369 259 D HA -0.040 4.600 4.640 0.001 0.000 0.211 259 D C 0.447 176.777 176.300 0.049 0.000 1.077 259 D CA -0.219 53.812 54.000 0.052 0.000 0.842 259 D CB -0.363 40.475 40.800 0.062 0.000 0.947 259 D HN 0.142 nan 8.370 nan 0.000 0.509 260 N N 0.445 119.178 118.700 0.055 0.000 2.741 260 N HA -0.189 4.551 4.740 0.001 0.000 0.251 260 N C -0.233 175.315 175.510 0.064 0.000 1.112 260 N CA 1.205 54.285 53.050 0.051 0.000 0.750 260 N CB -1.014 37.491 38.487 0.029 0.000 1.119 260 N HN 0.511 nan 8.380 nan 0.000 0.561 261 D N -0.380 120.073 120.400 0.089 0.000 2.340 261 D HA 0.073 4.713 4.640 0.001 0.000 0.220 261 D C 0.576 176.999 176.300 0.205 0.000 1.039 261 D CA 0.259 54.316 54.000 0.095 0.000 0.866 261 D CB 0.145 40.965 40.800 0.033 0.000 0.913 261 D HN 0.202 nan 8.370 nan 0.000 0.523 262 K N -1.899 118.614 120.400 0.188 0.000 3.446 262 K HA -0.197 4.124 4.320 0.001 0.000 0.312 262 K C -1.135 175.588 176.600 0.205 0.000 1.329 262 K CA 0.738 57.133 56.287 0.179 0.000 0.935 262 K CB -2.278 30.304 32.500 0.138 0.000 1.281 262 K HN 0.366 nan 8.250 nan 0.000 0.457 263 Y N -0.509 119.849 120.300 0.096 0.000 2.524 263 Y HA 0.574 5.124 4.550 0.001 0.000 0.344 263 Y C 0.333 176.360 175.900 0.212 0.000 1.012 263 Y CA -1.492 56.692 58.100 0.140 0.000 1.068 263 Y CB 1.349 39.883 38.460 0.123 0.000 1.249 263 Y HN -0.177 nan 8.280 nan 0.000 0.468 264 I N 2.712 123.496 120.570 0.357 0.000 2.330 264 I HA 0.448 4.619 4.170 0.001 0.000 0.289 264 I C 0.282 176.654 176.117 0.424 0.000 1.001 264 I CA -0.819 60.694 61.300 0.354 0.000 1.193 264 I CB 0.540 38.721 38.000 0.301 0.000 1.345 264 I HN 0.665 nan 8.210 nan 0.000 0.461 265 A N 5.192 128.214 122.820 0.338 0.000 2.313 265 A HA 0.315 4.636 4.320 0.001 0.000 0.261 265 A C 1.152 178.733 177.584 -0.005 0.000 1.090 265 A CA -0.376 51.691 52.037 0.050 0.000 0.807 265 A CB 0.463 19.468 19.000 0.008 0.000 1.055 265 A HN 0.738 nan 8.150 nan 0.000 0.492 266 L N 0.749 121.726 121.223 -0.410 0.000 2.043 266 L HA -0.206 4.135 4.340 0.001 0.000 0.212 266 L C 1.872 178.595 176.870 -0.246 0.000 1.075 266 L CA 3.178 57.528 54.840 -0.816 0.000 0.752 266 L CB -0.818 40.677 42.059 -0.940 0.000 0.891 266 L HN 0.936 nan 8.230 nan 0.000 0.432 267 D N -1.919 118.413 120.400 -0.115 0.000 2.183 267 D HA -0.207 4.434 4.640 0.001 0.000 0.203 267 D C 1.724 178.073 176.300 0.081 0.000 0.969 267 D CA 1.286 55.287 54.000 0.002 0.000 0.842 267 D CB -0.388 40.418 40.800 0.010 0.000 0.957 267 D HN 0.544 nan 8.370 nan 0.000 0.484 268 E N -0.607 119.662 120.200 0.115 0.000 2.152 268 E HA -0.106 4.244 4.350 0.001 0.000 0.192 268 E C 1.513 178.254 176.600 0.235 0.000 0.983 268 E CA 0.490 56.980 56.400 0.150 0.000 0.818 268 E CB -0.237 29.566 29.700 0.172 0.000 0.758 268 E HN 0.526 nan 8.360 nan 0.000 0.467 269 W N 1.538 122.905 121.300 0.111 0.000 2.408 269 W HA -0.067 4.594 4.660 0.001 0.000 0.311 269 W C 2.136 178.815 176.519 0.266 0.000 1.190 269 W CA 1.658 59.158 57.345 0.258 0.000 1.321 269 W CB -0.348 29.314 29.460 0.337 0.000 1.143 269 W HN 0.037 nan 8.180 nan 0.000 0.501 270 A N 1.390 124.464 122.820 0.424 0.000 1.908 270 A HA -0.104 4.217 4.320 0.001 0.000 0.218 270 A C 2.311 180.011 177.584 0.193 0.000 1.181 270 A CA 2.446 54.643 52.037 0.268 0.000 0.627 270 A CB -1.648 17.423 19.000 0.119 0.000 0.818 270 A HN 0.401 nan 8.150 nan 0.000 0.445 271 G N -1.363 107.520 108.800 0.139 0.000 2.422 271 G HA2 -0.274 3.686 3.960 0.001 0.000 0.218 271 G HA3 -0.274 3.686 3.960 0.001 0.000 0.218 271 G C 1.633 176.551 174.900 0.030 0.000 1.146 271 G CA 1.191 46.347 45.100 0.092 0.000 0.769 271 G HN 0.520 nan 8.290 nan 0.000 0.547 272 c N -0.346 118.221 118.600 -0.054 0.000 2.432 272 c HA 0.154 4.725 4.570 0.001 0.000 0.280 272 c C 1.973 175.909 174.090 -0.257 0.000 1.353 272 c CA 0.187 56.380 56.329 -0.227 0.000 1.766 272 c CB -0.977 41.273 42.510 -0.433 0.000 1.924 272 c HN 0.379 nan 8.230 nan 0.000 0.509 273 F N 0.492 120.430 119.950 -0.020 0.000 2.692 273 F HA 0.294 4.821 4.527 0.001 0.000 0.303 273 F C 1.803 177.556 175.800 -0.078 0.000 1.114 273 F CA 0.635 58.576 58.000 -0.098 0.000 1.361 273 F CB -0.664 38.222 39.000 -0.191 0.000 1.063 273 F HN 0.306 nan 8.300 nan 0.000 0.550 274 G N 0.655 109.546 108.800 0.152 0.000 2.153 274 G HA2 -0.272 3.689 3.960 0.001 0.000 0.252 274 G HA3 -0.272 3.689 3.960 0.001 0.000 0.252 274 G C 0.244 175.455 174.900 0.518 0.000 0.994 274 G CA -0.246 45.020 45.100 0.278 0.000 0.698 274 G HN 0.129 nan 8.290 nan 0.000 0.521 275 I N 0.804 121.635 120.570 0.435 0.000 2.496 275 I HA 0.212 4.383 4.170 0.001 0.000 0.285 275 I C 1.084 177.423 176.117 0.370 0.000 1.080 275 I CA -0.396 61.203 61.300 0.499 0.000 1.404 275 I CB 0.749 38.969 38.000 0.366 0.000 1.403 275 I HN 0.121 nan 8.210 nan 0.000 0.539 276 K N 4.698 125.327 120.400 0.382 0.000 2.295 276 K HA 0.027 4.347 4.320 0.001 0.000 0.270 276 K C 1.056 177.767 176.600 0.185 0.000 1.011 276 K CA -0.234 56.171 56.287 0.196 0.000 0.953 276 K CB 0.737 33.291 32.500 0.090 0.000 0.956 276 K HN 0.485 nan 8.250 nan 0.000 0.477 277 Q N 2.735 122.609 119.800 0.124 0.000 2.173 277 Q HA -0.274 4.066 4.340 0.001 0.000 0.208 277 Q C 1.416 177.482 176.000 0.110 0.000 0.989 277 Q CA 2.058 57.925 55.803 0.107 0.000 0.872 277 Q CB 0.083 28.864 28.738 0.072 0.000 0.909 277 Q HN 0.572 nan 8.270 nan 0.000 0.420 278 K N -0.998 119.463 120.400 0.102 0.000 2.439 278 K HA -0.097 4.224 4.320 0.001 0.000 0.197 278 K C 0.517 177.190 176.600 0.122 0.000 1.041 278 K CA 1.355 57.698 56.287 0.093 0.000 0.970 278 K CB 0.276 32.820 32.500 0.072 0.000 0.773 278 K HN 0.169 nan 8.250 nan 0.000 0.479 279 D N 1.004 121.511 120.400 0.179 0.000 2.379 279 D HA 0.157 4.798 4.640 0.001 0.000 0.208 279 D C 0.466 176.917 176.300 0.250 0.000 1.065 279 D CA -0.012 54.115 54.000 0.213 0.000 0.848 279 D CB 0.337 41.321 40.800 0.306 0.000 0.949 279 D HN 0.209 nan 8.370 nan 0.000 0.509 280 I N 1.625 122.349 120.570 0.257 0.000 2.618 280 I HA 0.013 4.184 4.170 0.001 0.000 0.284 280 I C 0.043 176.296 176.117 0.226 0.000 1.146 280 I CA 0.496 62.001 61.300 0.341 0.000 1.425 280 I CB 0.484 38.606 38.000 0.203 0.000 1.383 280 I HN -0.241 nan 8.210 nan 0.000 0.562 281 D N 6.386 126.928 120.400 0.237 0.000 2.470 281 D HA 0.113 4.753 4.640 0.001 0.000 0.233 281 D C 0.563 176.878 176.300 0.024 0.000 1.372 281 D CA -0.558 53.458 54.000 0.027 0.000 0.994 281 D CB 1.096 41.848 40.800 -0.081 0.000 1.377 281 D HN 0.266 nan 8.370 nan 0.000 0.586 282 K N 1.788 122.217 120.400 0.049 0.000 2.293 282 K HA -0.146 4.175 4.320 0.001 0.000 0.204 282 K C 0.618 177.245 176.600 0.046 0.000 1.045 282 K CA 0.907 57.218 56.287 0.041 0.000 0.933 282 K CB 0.152 32.659 32.500 0.012 0.000 0.736 282 K HN 0.482 nan 8.250 nan 0.000 0.463 283 D N 0.874 121.287 120.400 0.023 0.000 2.264 283 D HA -0.072 4.569 4.640 0.001 0.000 0.208 283 D C 1.681 178.016 176.300 0.058 0.000 0.966 283 D CA 0.676 54.693 54.000 0.029 0.000 0.864 283 D CB 0.018 40.822 40.800 0.008 0.000 0.933 283 D HN 0.237 nan 8.370 nan 0.000 0.499 284 L N 0.205 121.458 121.223 0.050 0.000 2.591 284 L HA 0.054 4.394 4.340 0.001 0.000 0.228 284 L C 1.752 178.796 176.870 0.291 0.000 1.133 284 L CA -0.029 54.921 54.840 0.184 0.000 0.880 284 L CB 0.455 42.544 42.059 0.050 0.000 1.033 284 L HN -0.156 nan 8.230 nan 0.000 0.450 285 V N -0.376 119.655 119.914 0.195 0.000 3.590 285 V HA 0.080 4.200 4.120 0.001 0.000 0.265 285 V C 1.378 177.541 176.094 0.114 0.000 1.239 285 V CA 0.367 62.766 62.300 0.165 0.000 1.117 285 V CB 0.139 32.049 31.823 0.145 0.000 0.818 285 V HN 0.123 nan 8.190 nan 0.000 0.451 286 I N 0.000 120.645 120.570 0.125 0.000 2.984 286 I HA 0.000 4.171 4.170 0.001 0.000 0.288 286 I CA 0.000 61.356 61.300 0.094 0.000 1.566 286 I CB 0.000 38.045 38.000 0.075 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494