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 3lqc_1_B DATA FIRST_RESID 142 DATA SEQUENCE YFEDFEKRIP REEMLQMQDI VLNEVKKLDP EYIATVCGSF RRGAESSGDM DATA SEQUENCE DVLLTHPNFT SESSKQPKLL HRVVEQLQKV RFITDTLSKG ETKFMGVCQL DATA SEQUENCE PSENDENEYP HRRIDIRLIP KDQYYCGVLY FTGSDIFNKN MRAHALEKGF DATA SEQUENCE TINEYTIRPL GVTGVAGEPL PVDSEQDIFD YIQWRYREPK DRSE 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 142 Y HA 0.000 nan 4.550 nan 0.000 0.201 142 Y C 0.000 175.469 175.900 -0.718 0.000 1.272 142 Y CA 0.000 57.821 58.100 -0.465 0.000 1.940 142 Y CB 0.000 38.308 38.460 -0.253 0.000 1.050 143 F N -0.154 119.536 119.950 -0.434 0.000 2.208 143 F HA 0.422 4.950 4.527 0.002 0.000 0.282 143 F C 2.230 177.864 175.800 -0.277 0.000 1.071 143 F CA 2.634 60.411 58.000 -0.371 0.000 1.228 143 F CB -1.409 37.480 39.000 -0.184 0.000 1.088 143 F HN 1.367 nan 8.300 nan 0.000 0.512 144 E N 0.417 120.518 120.200 -0.164 0.000 2.267 144 E HA -0.230 4.121 4.350 0.002 0.000 0.197 144 E C 1.525 178.093 176.600 -0.054 0.000 0.998 144 E CA 1.519 57.872 56.400 -0.079 0.000 0.830 144 E CB -1.469 28.201 29.700 -0.050 0.000 0.751 144 E HN 0.688 nan 8.360 nan 0.000 0.491 145 D N -0.643 119.687 120.400 -0.117 0.000 2.117 145 D HA -0.060 4.581 4.640 0.002 0.000 0.198 145 D C 1.523 177.924 176.300 0.168 0.000 0.982 145 D CA 0.822 54.823 54.000 0.002 0.000 0.828 145 D CB -0.308 40.494 40.800 0.003 0.000 0.967 145 D HN 0.480 nan 8.370 nan 0.000 0.464 146 F N 1.140 121.108 119.950 0.029 0.000 2.365 146 F HA 0.021 4.549 4.527 0.001 0.000 0.300 146 F C 2.128 177.940 175.800 0.019 0.000 1.090 146 F CA 0.412 58.424 58.000 0.021 0.000 1.408 146 F CB -0.717 38.287 39.000 0.007 0.000 1.060 146 F HN 0.045 nan 8.300 nan 0.000 0.534 147 E N -0.192 120.119 120.200 0.186 0.000 2.478 147 E HA -0.023 4.328 4.350 0.002 0.000 0.194 147 E C 0.485 177.138 176.600 0.089 0.000 1.045 147 E CA 0.082 56.550 56.400 0.113 0.000 0.868 147 E CB 0.155 29.898 29.700 0.072 0.000 0.885 147 E HN 0.281 nan 8.360 nan 0.000 0.505 148 K N 1.276 121.735 120.400 0.098 0.000 2.202 148 K HA 0.208 4.529 4.320 0.002 0.000 0.264 148 K C 0.117 176.766 176.600 0.082 0.000 1.010 148 K CA -0.494 55.841 56.287 0.080 0.000 0.940 148 K CB 0.759 33.307 32.500 0.081 0.000 0.983 148 K HN -0.172 nan 8.250 nan 0.000 0.475 149 R N 1.686 122.227 120.500 0.068 0.000 2.490 149 R HA 0.305 4.646 4.340 0.002 0.000 0.278 149 R C 0.089 176.432 176.300 0.070 0.000 1.069 149 R CA -0.392 55.746 56.100 0.064 0.000 1.080 149 R CB 0.217 30.551 30.300 0.056 0.000 1.030 149 R HN 0.546 nan 8.270 nan 0.000 0.491 150 I N 4.023 124.633 120.570 0.067 0.000 2.307 150 I HA 0.243 4.414 4.170 0.002 0.000 0.289 150 I C -2.036 174.124 176.117 0.071 0.000 1.021 150 I CA -2.350 58.990 61.300 0.067 0.000 1.224 150 I CB 1.447 39.475 38.000 0.047 0.000 1.376 150 I HN 0.140 nan 8.210 nan 0.000 0.470 151 P HA 0.053 nan 4.420 nan 0.000 0.267 151 P C 0.631 177.985 177.300 0.090 0.000 1.200 151 P CA -0.309 62.839 63.100 0.079 0.000 0.772 151 P CB 0.714 32.462 31.700 0.080 0.000 0.855 152 R N 2.737 123.303 120.500 0.110 0.000 2.117 152 R HA -0.240 4.101 4.340 0.002 0.000 0.243 152 R C 1.893 178.279 176.300 0.142 0.000 1.143 152 R CA 1.840 58.042 56.100 0.169 0.000 0.968 152 R CB -0.356 30.037 30.300 0.154 0.000 0.863 152 R HN 0.538 nan 8.270 nan 0.000 0.444 153 E N 0.352 120.610 120.200 0.096 0.000 2.058 153 E HA -0.248 4.103 4.350 0.002 0.000 0.194 153 E C 1.598 178.222 176.600 0.039 0.000 0.997 153 E CA 1.782 58.225 56.400 0.073 0.000 0.801 153 E CB 0.025 29.766 29.700 0.068 0.000 0.746 153 E HN 0.526 nan 8.360 nan 0.000 0.450 154 E N -0.344 119.875 120.200 0.030 0.000 2.072 154 E HA -0.167 4.184 4.350 0.002 0.000 0.191 154 E C 2.208 178.763 176.600 -0.074 0.000 0.985 154 E CA 0.914 57.292 56.400 -0.036 0.000 0.801 154 E CB -0.039 29.657 29.700 -0.008 0.000 0.750 154 E HN 0.317 nan 8.360 nan 0.000 0.452 155 M N 0.450 120.013 119.600 -0.061 0.000 2.144 155 M HA -0.185 4.296 4.480 0.002 0.000 0.260 155 M C 2.351 178.471 176.300 -0.301 0.000 1.067 155 M CA 1.361 56.533 55.300 -0.213 0.000 1.095 155 M CB -0.780 31.683 32.600 -0.228 0.000 1.365 155 M HN 0.195 nan 8.290 nan 0.000 0.406 156 L N -0.435 120.738 121.223 -0.083 0.000 2.046 156 L HA -0.256 4.085 4.340 0.002 0.000 0.208 156 L C 2.585 179.408 176.870 -0.079 0.000 1.077 156 L CA 1.325 56.159 54.840 -0.009 0.000 0.747 156 L CB -0.527 41.595 42.059 0.105 0.000 0.896 156 L HN 0.385 nan 8.230 nan 0.000 0.432 157 Q N -0.733 119.012 119.800 -0.092 0.000 2.124 157 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 157 Q C 2.269 178.153 176.000 -0.195 0.000 0.977 157 Q CA 1.574 57.300 55.803 -0.128 0.000 0.850 157 Q CB -0.148 28.503 28.738 -0.145 0.000 0.901 157 Q HN 0.520 nan 8.270 nan 0.000 0.429 158 M N 0.171 119.655 119.600 -0.193 0.000 2.132 158 M HA -0.219 4.262 4.480 0.002 0.000 0.263 158 M C 2.359 178.468 176.300 -0.319 0.000 1.065 158 M CA 1.452 56.619 55.300 -0.222 0.000 1.122 158 M CB -0.243 32.345 32.600 -0.019 0.000 1.365 158 M HN 0.215 nan 8.290 nan 0.000 0.411 159 Q N 0.750 120.390 119.800 -0.268 0.000 2.096 159 Q HA -0.235 4.106 4.340 0.002 0.000 0.204 159 Q C 1.284 177.173 176.000 -0.186 0.000 0.982 159 Q CA 1.877 57.543 55.803 -0.228 0.000 0.850 159 Q CB 0.006 28.620 28.738 -0.207 0.000 0.901 159 Q HN 0.410 nan 8.270 nan 0.000 0.422 160 D N 0.402 120.699 120.400 -0.172 0.000 2.104 160 D HA -0.148 4.493 4.640 0.002 0.000 0.194 160 D C 1.910 178.087 176.300 -0.205 0.000 0.994 160 D CA 1.248 55.161 54.000 -0.144 0.000 0.830 160 D CB -0.220 40.511 40.800 -0.115 0.000 0.959 160 D HN 0.347 nan 8.370 nan 0.000 0.452 161 I N 0.182 120.556 120.570 -0.326 0.000 2.127 161 I HA -0.252 3.919 4.170 0.002 0.000 0.241 161 I C 2.417 178.292 176.117 -0.404 0.000 1.075 161 I CA 0.673 61.715 61.300 -0.430 0.000 1.334 161 I CB -0.251 37.297 38.000 -0.753 0.000 1.040 161 I HN -0.089 nan 8.210 nan 0.000 0.405 162 V N 1.165 120.815 119.914 -0.441 0.000 2.255 162 V HA -0.284 3.837 4.120 0.002 0.000 0.247 162 V C 2.377 178.369 176.094 -0.170 0.000 1.051 162 V CA 1.804 63.943 62.300 -0.269 0.000 1.018 162 V CB -0.557 31.158 31.823 -0.180 0.000 0.641 162 V HN 0.364 nan 8.190 nan 0.000 0.445 163 L N 0.049 121.191 121.223 -0.135 0.000 2.093 163 L HA -0.141 4.200 4.340 0.002 0.000 0.208 163 L C 2.494 179.322 176.870 -0.070 0.000 1.085 163 L CA 1.444 56.237 54.840 -0.077 0.000 0.755 163 L CB -0.902 41.133 42.059 -0.039 0.000 0.904 163 L HN 0.403 nan 8.230 nan 0.000 0.435 164 N N 0.082 118.729 118.700 -0.089 0.000 2.058 164 N HA -0.170 4.571 4.740 0.002 0.000 0.191 164 N C 1.779 177.251 175.510 -0.063 0.000 1.037 164 N CA 1.160 54.169 53.050 -0.068 0.000 0.848 164 N CB -0.242 38.197 38.487 -0.079 0.000 1.021 164 N HN 0.277 nan 8.380 nan 0.000 0.422 165 E N 0.683 120.827 120.200 -0.093 0.000 2.110 165 E HA -0.067 4.284 4.350 0.002 0.000 0.193 165 E C 2.181 178.742 176.600 -0.066 0.000 0.988 165 E CA 0.398 56.752 56.400 -0.078 0.000 0.804 165 E CB -0.456 29.183 29.700 -0.102 0.000 0.745 165 E HN 0.119 nan 8.360 nan 0.000 0.458 166 V N 1.550 121.404 119.914 -0.099 0.000 2.307 166 V HA -0.241 3.880 4.120 0.002 0.000 0.245 166 V C 2.558 178.671 176.094 0.032 0.000 1.045 166 V CA 1.934 64.156 62.300 -0.129 0.000 1.024 166 V CB -0.389 31.314 31.823 -0.200 0.000 0.651 166 V HN 0.227 nan 8.190 nan 0.000 0.449 167 K N 0.058 120.474 120.400 0.027 0.000 2.057 167 K HA -0.209 4.112 4.320 0.002 0.000 0.207 167 K C 2.204 178.842 176.600 0.065 0.000 1.049 167 K CA 1.523 57.847 56.287 0.060 0.000 0.931 167 K CB -0.105 32.410 32.500 0.025 0.000 0.714 167 K HN 0.391 nan 8.250 nan 0.000 0.440 168 K N 0.547 120.969 120.400 0.037 0.000 2.097 168 K HA -0.120 4.201 4.320 0.002 0.000 0.206 168 K C 2.163 178.801 176.600 0.064 0.000 1.049 168 K CA 1.311 57.619 56.287 0.034 0.000 0.933 168 K CB -0.135 32.372 32.500 0.010 0.000 0.717 168 K HN 0.176 nan 8.250 nan 0.000 0.442 169 L N 0.298 121.580 121.223 0.099 0.000 2.046 169 L HA -0.134 4.207 4.340 0.002 0.000 0.208 169 L C 0.537 177.516 176.870 0.180 0.000 1.077 169 L CA 0.912 55.844 54.840 0.155 0.000 0.747 169 L CB -0.019 42.176 42.059 0.227 0.000 0.896 169 L HN 0.236 nan 8.230 nan 0.000 0.432 170 D N -2.330 118.212 120.400 0.236 0.000 2.400 170 D HA 0.081 4.722 4.640 0.002 0.000 0.197 170 D C -2.234 174.136 176.300 0.116 0.000 1.295 170 D CA -1.053 53.020 54.000 0.121 0.000 0.878 170 D CB 1.452 42.238 40.800 -0.022 0.000 1.659 170 D HN -0.244 nan 8.370 nan 0.000 0.546 171 P HA -0.052 nan 4.420 nan 0.000 0.228 171 P C 0.794 178.073 177.300 -0.035 0.000 1.151 171 P CA 0.707 63.820 63.100 0.022 0.000 0.770 171 P CB 0.601 32.303 31.700 0.004 0.000 0.786 172 E N -1.474 118.645 120.200 -0.136 0.000 2.285 172 E HA -0.073 4.278 4.350 0.002 0.000 0.194 172 E C 0.174 176.536 176.600 -0.398 0.000 0.997 172 E CA -0.036 56.175 56.400 -0.316 0.000 0.845 172 E CB -0.248 29.155 29.700 -0.494 0.000 0.782 172 E HN 0.251 nan 8.360 nan 0.000 0.491 173 Y N 0.660 120.819 120.300 -0.234 0.000 2.788 173 Y HA -0.036 4.515 4.550 0.002 0.000 0.341 173 Y C 0.520 176.342 175.900 -0.130 0.000 1.258 173 Y CA 0.565 58.594 58.100 -0.118 0.000 1.503 173 Y CB 0.247 38.709 38.460 0.003 0.000 1.325 173 Y HN -0.098 nan 8.280 nan 0.000 0.614 174 I N 2.687 123.286 120.570 0.049 0.000 2.466 174 I HA 0.620 4.791 4.170 0.002 0.000 0.289 174 I C -0.596 175.533 176.117 0.020 0.000 1.026 174 I CA -0.851 60.430 61.300 -0.032 0.000 1.078 174 I CB 1.723 39.597 38.000 -0.209 0.000 1.249 174 I HN 0.593 nan 8.210 nan 0.000 0.429 175 A N 3.923 126.793 122.820 0.084 0.000 2.371 175 A HA 0.896 5.217 4.320 0.002 0.000 0.311 175 A C -0.620 177.063 177.584 0.165 0.000 1.068 175 A CA -0.495 51.611 52.037 0.115 0.000 0.744 175 A CB 1.437 20.447 19.000 0.016 0.000 1.239 175 A HN 0.613 nan 8.150 nan 0.000 0.435 176 T N 1.658 116.334 114.554 0.203 0.000 2.881 176 T HA 0.443 4.794 4.350 0.002 0.000 0.291 176 T C -0.475 174.299 174.700 0.124 0.000 0.990 176 T CA -0.422 61.780 62.100 0.171 0.000 0.976 176 T CB 1.325 70.301 68.868 0.179 0.000 0.970 176 T HN 0.472 nan 8.240 nan 0.000 0.438 177 V N 3.241 123.236 119.914 0.135 0.000 2.470 177 V HA 0.192 4.313 4.120 0.002 0.000 0.276 177 V C 0.613 176.846 176.094 0.233 0.000 1.040 177 V CA -0.224 62.152 62.300 0.127 0.000 1.008 177 V CB -0.156 31.676 31.823 0.015 0.000 0.990 177 V HN 1.084 nan 8.190 nan 0.000 0.477 178 C N 3.345 122.747 119.300 0.169 0.000 2.522 178 C HA 0.956 5.417 4.460 0.002 0.000 0.301 178 C C 1.311 176.415 174.990 0.189 0.000 2.987 178 C CA 0.357 59.479 59.018 0.174 0.000 1.903 178 C CB 0.418 28.248 27.740 0.150 0.000 2.744 178 C HN 1.279 nan 8.230 nan 0.000 0.376 179 G N 0.753 109.644 108.800 0.151 0.000 2.697 179 G HA2 -0.236 3.725 3.960 0.002 0.000 0.240 179 G HA3 -0.236 3.725 3.960 0.002 0.000 0.240 179 G C 0.875 175.837 174.900 0.104 0.000 1.346 179 G CA 0.790 45.965 45.100 0.125 0.000 0.887 179 G HN 1.599 nan 8.290 nan 0.000 0.569 180 S N -0.908 114.846 115.700 0.089 0.000 2.400 180 S HA -0.136 4.335 4.470 0.002 0.000 0.232 180 S C 2.144 176.786 174.600 0.070 0.000 1.025 180 S CA 2.211 60.445 58.200 0.056 0.000 0.993 180 S CB -0.393 62.838 63.200 0.053 0.000 0.808 180 S HN 1.547 nan 8.310 nan 0.000 0.478 181 F N 2.778 122.730 119.950 0.003 0.000 2.091 181 F HA -0.109 4.418 4.527 0.001 0.000 0.299 181 F C 2.695 178.493 175.800 -0.003 0.000 1.103 181 F CA 1.900 59.902 58.000 0.003 0.000 1.228 181 F CB -0.323 38.684 39.000 0.010 0.000 0.984 181 F HN 0.116 nan 8.300 nan 0.000 0.477 182 R N 0.403 120.863 120.500 -0.067 0.000 2.152 182 R HA -0.085 4.256 4.340 0.002 0.000 0.232 182 R C 2.113 178.284 176.300 -0.216 0.000 1.117 182 R CA 1.227 57.217 56.100 -0.184 0.000 0.981 182 R CB -0.169 30.146 30.300 0.026 0.000 0.870 182 R HN 0.307 nan 8.270 nan 0.000 0.451 183 R N -0.975 119.432 120.500 -0.155 0.000 2.323 183 R HA 0.065 4.406 4.340 0.002 0.000 0.198 183 R C 0.790 176.984 176.300 -0.176 0.000 0.988 183 R CA 0.676 56.680 56.100 -0.161 0.000 1.041 183 R CB 0.465 30.692 30.300 -0.122 0.000 0.926 183 R HN 0.472 nan 8.270 nan 0.000 0.476 184 G N 0.461 109.120 108.800 -0.235 0.000 2.141 184 G HA2 -0.273 3.688 3.960 0.002 0.000 0.231 184 G HA3 -0.273 3.688 3.960 0.002 0.000 0.231 184 G C 0.220 175.044 174.900 -0.126 0.000 0.984 184 G CA -0.086 44.883 45.100 -0.219 0.000 0.660 184 G HN 0.501 nan 8.290 nan 0.000 0.525 185 A N 0.141 122.913 122.820 -0.080 0.000 2.498 185 A HA 0.551 4.872 4.320 0.002 0.000 0.239 185 A C 1.416 179.011 177.584 0.018 0.000 1.068 185 A CA 0.825 52.853 52.037 -0.015 0.000 0.766 185 A CB 0.333 19.345 19.000 0.020 0.000 1.003 185 A HN 0.298 nan 8.150 nan 0.000 0.497 186 E N 0.346 120.559 120.200 0.022 0.000 2.338 186 E HA -0.042 4.309 4.350 0.002 0.000 0.197 186 E C 0.646 177.285 176.600 0.066 0.000 1.007 186 E CA 1.277 57.700 56.400 0.038 0.000 0.849 186 E CB -0.186 29.529 29.700 0.025 0.000 0.774 186 E HN 0.761 nan 8.360 nan 0.000 0.506 187 S N -1.343 114.400 115.700 0.072 0.000 2.588 187 S HA 0.588 5.059 4.470 0.002 0.000 0.269 187 S C -0.617 174.037 174.600 0.089 0.000 1.157 187 S CA -0.865 57.385 58.200 0.083 0.000 0.824 187 S CB 2.280 65.518 63.200 0.063 0.000 1.126 187 S HN -0.109 nan 8.310 nan 0.000 0.464 188 S N -0.298 115.455 115.700 0.087 0.000 2.632 188 S HA 0.741 5.212 4.470 0.002 0.000 0.289 188 S C 0.913 175.548 174.600 0.058 0.000 1.115 188 S CA -0.425 57.823 58.200 0.080 0.000 0.889 188 S CB 1.554 64.811 63.200 0.095 0.000 1.116 188 S HN 1.171 nan 8.310 nan 0.000 0.486 189 G N 0.136 108.965 108.800 0.048 0.000 2.744 189 G HA2 0.377 4.338 3.960 0.002 0.000 0.211 189 G HA3 0.377 4.338 3.960 0.002 0.000 0.211 189 G C -0.350 174.562 174.900 0.019 0.000 1.146 189 G CA 0.315 45.438 45.100 0.039 0.000 0.787 189 G HN 0.798 nan 8.290 nan 0.000 0.534 190 D N -2.469 117.937 120.400 0.009 0.000 2.808 190 D HA 0.248 4.889 4.640 0.002 0.000 0.294 190 D C -0.750 175.539 176.300 -0.019 0.000 1.278 190 D CA -0.708 53.277 54.000 -0.025 0.000 0.756 190 D CB 0.483 41.246 40.800 -0.063 0.000 1.271 190 D HN 0.023 nan 8.370 nan 0.000 0.425 191 M N 0.680 120.258 119.600 -0.037 0.000 2.294 191 M HA 0.528 5.009 4.480 0.002 0.000 0.335 191 M C -1.721 174.563 176.300 -0.026 0.000 1.079 191 M CA -0.415 54.863 55.300 -0.036 0.000 0.982 191 M CB 1.569 34.148 32.600 -0.036 0.000 1.651 191 M HN 0.420 nan 8.290 nan 0.000 0.437 192 D N 4.321 124.711 120.400 -0.017 0.000 2.471 192 D HA 0.460 5.101 4.640 0.002 0.000 0.245 192 D C -1.664 174.620 176.300 -0.027 0.000 1.116 192 D CA -0.198 53.782 54.000 -0.034 0.000 0.853 192 D CB 1.748 42.528 40.800 -0.032 0.000 1.123 192 D HN 0.414 nan 8.370 nan 0.000 0.540 193 V N 4.802 124.699 119.914 -0.029 0.000 2.417 193 V HA 0.396 4.517 4.120 0.002 0.000 0.291 193 V C 0.158 176.248 176.094 -0.007 0.000 1.024 193 V CA -0.797 61.502 62.300 -0.001 0.000 0.861 193 V CB 1.497 33.329 31.823 0.014 0.000 0.985 193 V HN 0.456 nan 8.190 nan 0.000 0.436 194 L N 5.705 126.949 121.223 0.036 0.000 2.272 194 L HA 0.551 4.892 4.340 0.002 0.000 0.289 194 L C -0.631 176.399 176.870 0.267 0.000 1.032 194 L CA -0.524 54.375 54.840 0.098 0.000 0.810 194 L CB 1.444 43.514 42.059 0.018 0.000 1.205 194 L HN 0.431 nan 8.230 nan 0.000 0.422 195 L N 3.163 124.529 121.223 0.240 0.000 2.322 195 L HA 0.700 5.041 4.340 0.002 0.000 0.281 195 L C -0.137 176.865 176.870 0.220 0.000 1.014 195 L CA 0.373 55.323 54.840 0.184 0.000 0.815 195 L CB 1.989 44.086 42.059 0.063 0.000 1.247 195 L HN 0.615 nan 8.230 nan 0.000 0.421 196 T N 3.140 117.718 114.554 0.041 0.000 2.841 196 T HA 0.519 4.870 4.350 0.002 0.000 0.296 196 T C -1.938 172.835 174.700 0.122 0.000 1.166 196 T CA -0.431 61.669 62.100 0.001 0.000 1.007 196 T CB 0.843 69.424 68.868 -0.478 0.000 1.253 196 T HN 0.701 nan 8.240 nan 0.000 0.511 197 H N 1.606 120.705 119.070 0.048 0.000 2.954 197 H HA 0.344 4.901 4.556 0.002 0.000 0.361 197 H C -2.396 172.925 175.328 -0.011 0.000 1.122 197 H CA -1.630 54.409 56.048 -0.015 0.000 1.217 197 H CB 2.585 32.302 29.762 -0.076 0.000 1.776 197 H HN 0.310 nan 8.280 nan 0.000 0.533 198 P HA -0.165 nan 4.420 nan 0.000 0.217 198 P C 0.898 178.315 177.300 0.195 0.000 1.151 198 P CA 1.352 64.487 63.100 0.058 0.000 0.849 198 P CB 0.440 32.117 31.700 -0.039 0.000 0.787 199 N N -1.782 117.168 118.700 0.417 0.000 2.443 199 N HA -0.088 4.653 4.740 0.002 0.000 0.184 199 N C 0.120 175.747 175.510 0.196 0.000 1.037 199 N CA 0.550 53.715 53.050 0.191 0.000 0.896 199 N CB -0.583 37.899 38.487 -0.009 0.000 0.959 199 N HN 0.157 nan 8.380 nan 0.000 0.442 200 F N 1.433 121.413 119.950 0.050 0.000 2.361 200 F HA 0.417 4.945 4.527 0.001 0.000 0.364 200 F C 0.224 176.050 175.800 0.044 0.000 1.117 200 F CA -1.025 56.991 58.000 0.026 0.000 1.071 200 F CB 0.475 39.491 39.000 0.026 0.000 1.188 200 F HN -0.164 nan 8.300 nan 0.000 0.464 201 T N 0.853 115.207 114.554 -0.335 0.000 2.865 201 T HA 0.310 4.661 4.350 0.002 0.000 0.294 201 T C 0.851 175.311 174.700 -0.400 0.000 1.119 201 T CA -0.402 61.485 62.100 -0.355 0.000 1.007 201 T CB 1.448 70.245 68.868 -0.119 0.000 1.225 201 T HN 0.308 nan 8.240 nan 0.000 0.515 202 S N 0.408 115.944 115.700 -0.274 0.000 2.407 202 S HA -0.120 4.351 4.470 0.002 0.000 0.235 202 S C 1.610 176.146 174.600 -0.107 0.000 1.036 202 S CA 1.496 59.587 58.200 -0.183 0.000 1.013 202 S CB -0.379 62.755 63.200 -0.110 0.000 0.820 202 S HN 0.741 nan 8.310 nan 0.000 0.476 203 E N 1.018 121.171 120.200 -0.078 0.000 2.447 203 E HA 0.119 4.470 4.350 0.002 0.000 0.195 203 E C 1.065 177.661 176.600 -0.007 0.000 1.028 203 E CA 0.046 56.426 56.400 -0.033 0.000 0.876 203 E CB -0.009 29.678 29.700 -0.021 0.000 0.885 203 E HN 0.585 nan 8.360 nan 0.000 0.500 204 S N 0.670 116.370 115.700 0.000 0.000 2.645 204 S HA 0.345 4.816 4.470 0.002 0.000 0.266 204 S C 0.673 175.333 174.600 0.100 0.000 1.258 204 S CA -0.655 57.579 58.200 0.057 0.000 0.990 204 S CB 1.350 64.608 63.200 0.097 0.000 0.967 204 S HN 0.050 nan 8.310 nan 0.000 0.556 205 S N 0.290 116.049 115.700 0.099 0.000 2.624 205 S HA 0.317 4.788 4.470 0.002 0.000 0.263 205 S C -0.180 174.505 174.600 0.142 0.000 1.287 205 S CA -0.914 57.341 58.200 0.092 0.000 0.990 205 S CB -0.257 62.972 63.200 0.049 0.000 0.950 205 S HN 0.744 nan 8.310 nan 0.000 0.561 206 K N 0.953 121.408 120.400 0.092 0.000 2.527 206 K HA 0.012 4.333 4.320 0.002 0.000 0.278 206 K C -0.086 176.471 176.600 -0.072 0.000 0.981 206 K CA 0.608 56.916 56.287 0.035 0.000 1.009 206 K CB 0.036 32.538 32.500 0.003 0.000 0.895 206 K HN 0.594 nan 8.250 nan 0.000 0.493 207 Q N 2.502 122.137 119.800 -0.276 0.000 3.394 207 Q HA 0.129 4.470 4.340 0.002 0.000 0.285 207 Q C -2.134 173.618 176.000 -0.415 0.000 0.866 207 Q CA -1.394 54.217 55.803 -0.319 0.000 0.844 207 Q CB 1.262 29.808 28.738 -0.320 0.000 1.472 207 Q HN 0.376 nan 8.270 nan 0.000 0.401 208 P HA -0.178 nan 4.420 nan 0.000 0.221 208 P C 1.321 178.324 177.300 -0.495 0.000 1.150 208 P CA 1.211 64.041 63.100 -0.450 0.000 0.800 208 P CB 0.270 31.786 31.700 -0.307 0.000 0.787 209 K N 0.397 120.661 120.400 -0.228 0.000 2.147 209 K HA -0.096 4.225 4.320 0.002 0.000 0.205 209 K C 2.040 178.586 176.600 -0.090 0.000 1.049 209 K CA 1.340 57.572 56.287 -0.092 0.000 0.936 209 K CB -1.814 30.660 32.500 -0.042 0.000 0.722 209 K HN 0.152 nan 8.250 nan 0.000 0.446 210 L N -0.592 120.543 121.223 -0.146 0.000 2.127 210 L HA -0.156 4.185 4.340 0.002 0.000 0.211 210 L C 2.645 179.530 176.870 0.024 0.000 1.089 210 L CA 1.304 56.127 54.840 -0.028 0.000 0.757 210 L CB -0.203 41.781 42.059 -0.126 0.000 0.899 210 L HN 0.457 nan 8.230 nan 0.000 0.434 211 L N -1.449 119.683 121.223 -0.152 0.000 2.200 211 L HA -0.068 4.273 4.340 0.002 0.000 0.200 211 L C 2.326 179.146 176.870 -0.085 0.000 1.072 211 L CA 1.490 56.245 54.840 -0.141 0.000 0.787 211 L CB -0.532 41.416 42.059 -0.186 0.000 0.957 211 L HN 0.154 nan 8.230 nan 0.000 0.459 212 H N -0.833 118.204 119.070 -0.056 0.000 2.387 212 H HA -0.132 4.425 4.556 0.002 0.000 0.299 212 H C 2.191 177.475 175.328 -0.073 0.000 1.090 212 H CA 1.270 57.278 56.048 -0.066 0.000 1.332 212 H CB 0.052 29.790 29.762 -0.040 0.000 1.386 212 H HN 0.276 nan 8.280 nan 0.000 0.516 213 R N 0.915 121.459 120.500 0.074 0.000 2.081 213 R HA -0.124 4.217 4.340 0.002 0.000 0.235 213 R C 2.003 178.297 176.300 -0.010 0.000 1.131 213 R CA 1.319 57.446 56.100 0.045 0.000 0.960 213 R CB -0.163 30.186 30.300 0.082 0.000 0.856 213 R HN 0.158 nan 8.270 nan 0.000 0.436 214 V N 0.146 120.020 119.914 -0.066 0.000 2.453 214 V HA -0.174 3.947 4.120 0.002 0.000 0.247 214 V C 2.314 178.311 176.094 -0.163 0.000 1.048 214 V CA 1.335 63.538 62.300 -0.161 0.000 1.049 214 V CB 0.031 31.678 31.823 -0.294 0.000 0.672 214 V HN 0.179 nan 8.190 nan 0.000 0.457 215 V N -0.072 119.726 119.914 -0.194 0.000 2.358 215 V HA -0.230 3.891 4.120 0.002 0.000 0.246 215 V C 2.380 178.338 176.094 -0.227 0.000 1.047 215 V CA 1.942 64.037 62.300 -0.342 0.000 1.035 215 V CB -0.602 30.894 31.823 -0.545 0.000 0.658 215 V HN 0.612 nan 8.190 nan 0.000 0.452 216 E N -0.167 119.956 120.200 -0.127 0.000 2.110 216 E HA -0.308 4.043 4.350 0.002 0.000 0.193 216 E C 2.223 178.790 176.600 -0.054 0.000 0.988 216 E CA 1.420 57.774 56.400 -0.077 0.000 0.804 216 E CB -0.133 29.543 29.700 -0.040 0.000 0.745 216 E HN 0.544 nan 8.360 nan 0.000 0.458 217 Q N 1.026 120.795 119.800 -0.052 0.000 2.119 217 Q HA -0.094 4.247 4.340 0.002 0.000 0.201 217 Q C 1.899 177.885 176.000 -0.024 0.000 0.972 217 Q CA 1.208 56.991 55.803 -0.032 0.000 0.847 217 Q CB -0.087 28.631 28.738 -0.033 0.000 0.903 217 Q HN 0.287 nan 8.270 nan 0.000 0.433 218 L N -0.121 121.081 121.223 -0.034 0.000 2.217 218 L HA -0.115 4.226 4.340 0.002 0.000 0.211 218 L C 2.421 179.322 176.870 0.053 0.000 1.107 218 L CA 0.918 55.780 54.840 0.036 0.000 0.783 218 L CB -0.267 41.836 42.059 0.073 0.000 0.919 218 L HN 0.305 nan 8.230 nan 0.000 0.442 219 Q N 0.053 119.845 119.800 -0.012 0.000 2.079 219 Q HA -0.202 4.139 4.340 0.002 0.000 0.200 219 Q C 2.165 178.174 176.000 0.015 0.000 0.974 219 Q CA 1.379 57.180 55.803 -0.003 0.000 0.840 219 Q CB 0.007 28.728 28.738 -0.028 0.000 0.898 219 Q HN 0.404 nan 8.270 nan 0.000 0.430 220 K N 0.227 120.631 120.400 0.006 0.000 2.097 220 K HA -0.116 4.205 4.320 0.002 0.000 0.206 220 K C 1.858 178.470 176.600 0.021 0.000 1.049 220 K CA 1.537 57.830 56.287 0.010 0.000 0.933 220 K CB -0.073 32.428 32.500 0.002 0.000 0.717 220 K HN 0.206 nan 8.250 nan 0.000 0.442 221 V N -1.450 118.483 119.914 0.030 0.000 3.577 221 V HA 0.180 4.301 4.120 0.002 0.000 0.294 221 V C -0.022 176.116 176.094 0.073 0.000 1.317 221 V CA -0.146 62.178 62.300 0.039 0.000 1.169 221 V CB -0.938 30.898 31.823 0.021 0.000 1.011 221 V HN 0.304 nan 8.190 nan 0.000 0.426 222 R N -2.688 117.857 120.500 0.075 0.000 3.951 222 R HA -0.251 4.090 4.340 0.002 0.000 0.352 222 R C 0.674 177.048 176.300 0.122 0.000 1.178 222 R CA 1.263 57.410 56.100 0.079 0.000 0.949 222 R CB -2.914 27.424 30.300 0.064 0.000 1.452 222 R HN 0.613 nan 8.270 nan 0.000 0.540 223 F N 0.912 120.852 119.950 -0.017 0.000 2.147 223 F HA 0.266 4.794 4.527 0.001 0.000 0.291 223 F C 1.107 176.909 175.800 0.004 0.000 1.093 223 F CA 0.641 58.626 58.000 -0.025 0.000 1.263 223 F CB 0.373 39.344 39.000 -0.049 0.000 1.036 223 F HN -0.010 nan 8.300 nan 0.000 0.481 224 I N 1.846 122.361 120.570 -0.092 0.000 2.379 224 I HA 0.044 4.215 4.170 0.002 0.000 0.290 224 I C 1.076 177.178 176.117 -0.026 0.000 1.063 224 I CA 0.347 61.569 61.300 -0.130 0.000 1.351 224 I CB 0.992 38.959 38.000 -0.055 0.000 1.410 224 I HN 0.245 nan 8.210 nan 0.000 0.505 225 T N 0.148 114.704 114.554 0.004 0.000 3.040 225 T HA 0.189 4.540 4.350 0.002 0.000 0.250 225 T C 0.258 175.012 174.700 0.089 0.000 1.058 225 T CA -0.111 62.037 62.100 0.080 0.000 0.988 225 T CB 0.263 69.247 68.868 0.193 0.000 0.993 225 T HN 0.483 nan 8.240 nan 0.000 0.519 226 D N -0.171 120.293 120.400 0.107 0.000 2.706 226 D HA 0.341 4.982 4.640 0.002 0.000 0.225 226 D C -1.595 174.805 176.300 0.166 0.000 1.241 226 D CA -0.218 53.845 54.000 0.105 0.000 0.784 226 D CB 2.377 43.222 40.800 0.076 0.000 1.521 226 D HN -0.039 nan 8.370 nan 0.000 0.461 227 T N 2.509 117.143 114.554 0.133 0.000 2.786 227 T HA 0.386 4.737 4.350 0.002 0.000 0.283 227 T C 1.308 175.991 174.700 -0.028 0.000 0.992 227 T CA -0.361 61.815 62.100 0.127 0.000 0.954 227 T CB 1.162 70.166 68.868 0.227 0.000 0.934 227 T HN 0.229 nan 8.240 nan 0.000 0.440 228 L N 1.614 122.729 121.223 -0.181 0.000 2.262 228 L HA 0.347 4.688 4.340 0.002 0.000 0.197 228 L C 1.201 177.981 176.870 -0.151 0.000 1.073 228 L CA 0.221 54.972 54.840 -0.147 0.000 0.800 228 L CB 0.183 42.138 42.059 -0.173 0.000 0.987 228 L HN 0.492 nan 8.230 nan 0.000 0.470 229 S N -0.005 115.541 115.700 -0.257 0.000 2.594 229 S HA 0.327 4.798 4.470 0.002 0.000 0.296 229 S C -0.805 173.723 174.600 -0.120 0.000 1.124 229 S CA -0.676 57.431 58.200 -0.154 0.000 1.011 229 S CB 1.239 64.361 63.200 -0.132 0.000 1.016 229 S HN 0.095 nan 8.310 nan 0.000 0.485 230 K N 3.859 124.274 120.400 0.024 0.000 2.404 230 K HA 0.582 4.903 4.320 0.002 0.000 0.257 230 K C 0.147 176.838 176.600 0.153 0.000 1.026 230 K CA -0.500 55.882 56.287 0.157 0.000 0.951 230 K CB 0.467 33.041 32.500 0.123 0.000 1.203 230 K HN 0.703 nan 8.250 nan 0.000 0.446 231 G N 1.857 110.770 108.800 0.188 0.000 2.597 231 G HA2 0.143 4.104 3.960 0.002 0.000 0.317 231 G HA3 0.143 4.104 3.960 0.002 0.000 0.317 231 G C 0.192 175.198 174.900 0.177 0.000 1.230 231 G CA -0.456 44.732 45.100 0.146 0.000 0.996 231 G HN 0.600 nan 8.290 nan 0.000 0.490 232 E N -0.561 119.691 120.200 0.087 0.000 2.152 232 E HA -0.096 4.255 4.350 0.002 0.000 0.192 232 E C 2.267 178.806 176.600 -0.101 0.000 0.983 232 E CA 1.895 58.280 56.400 -0.024 0.000 0.818 232 E CB 0.036 29.730 29.700 -0.010 0.000 0.758 232 E HN 0.604 nan 8.360 nan 0.000 0.467 233 T N -2.760 111.790 114.554 -0.007 0.000 2.975 233 T HA 0.244 4.595 4.350 0.002 0.000 0.261 233 T C 0.576 175.311 174.700 0.058 0.000 0.984 233 T CA -0.355 61.755 62.100 0.015 0.000 0.911 233 T CB 0.689 69.615 68.868 0.096 0.000 1.127 233 T HN -0.133 nan 8.240 nan 0.000 0.514 234 K N 0.473 120.916 120.400 0.072 0.000 2.471 234 K HA 0.585 4.906 4.320 0.002 0.000 0.252 234 K C -2.031 174.649 176.600 0.133 0.000 0.938 234 K CA -1.135 55.200 56.287 0.082 0.000 0.796 234 K CB 1.801 34.329 32.500 0.046 0.000 1.161 234 K HN 0.162 nan 8.250 nan 0.000 0.425 235 F N 5.392 125.343 119.950 0.002 0.000 2.436 235 F HA 0.511 5.039 4.527 0.002 0.000 0.340 235 F C -0.986 174.802 175.800 -0.019 0.000 1.113 235 F CA -0.641 57.364 58.000 0.008 0.000 1.022 235 F CB 1.115 40.126 39.000 0.019 0.000 1.128 235 F HN 0.360 nan 8.300 nan 0.000 0.466 236 M N 6.477 125.543 119.600 -0.891 0.000 2.190 236 M HA 0.571 5.052 4.480 0.002 0.000 0.312 236 M C -0.155 175.467 176.300 -1.130 0.000 0.990 236 M CA -0.480 54.358 55.300 -0.770 0.000 0.927 236 M CB 1.521 33.893 32.600 -0.380 0.000 1.571 236 M HN 0.850 nan 8.290 nan 0.000 0.427 237 G N 1.893 110.201 108.800 -0.820 0.000 2.815 237 G HA2 0.746 4.707 3.960 0.002 0.000 0.305 237 G HA3 0.746 4.707 3.960 0.002 0.000 0.305 237 G C -1.805 173.003 174.900 -0.153 0.000 1.277 237 G CA -0.468 44.371 45.100 -0.435 0.000 0.795 237 G HN 0.451 nan 8.290 nan 0.000 0.528 238 V N -0.191 119.726 119.914 0.006 0.000 2.680 238 V HA 0.663 4.784 4.120 0.002 0.000 0.309 238 V C 0.189 176.276 176.094 -0.011 0.000 1.052 238 V CA -0.544 61.769 62.300 0.021 0.000 0.908 238 V CB 0.900 32.830 31.823 0.178 0.000 1.001 238 V HN 1.356 nan 8.190 nan 0.000 0.431 239 C N 2.613 121.835 119.300 -0.130 0.000 3.154 239 C HA 0.948 5.409 4.460 0.002 0.000 0.312 239 C C -0.932 173.826 174.990 -0.387 0.000 1.349 239 C CA -0.624 58.107 59.018 -0.479 0.000 1.518 239 C CB 1.715 28.791 27.740 -1.107 0.000 1.934 239 C HN 1.008 nan 8.230 nan 0.000 0.462 240 Q N 0.725 120.209 119.800 -0.526 0.000 2.352 240 Q HA 0.525 4.866 4.340 0.002 0.000 0.270 240 Q C -1.774 174.180 176.000 -0.077 0.000 1.006 240 Q CA -0.513 55.126 55.803 -0.274 0.000 0.880 240 Q CB 1.797 30.318 28.738 -0.361 0.000 1.392 240 Q HN 0.893 nan 8.270 nan 0.000 0.401 241 L N 3.958 125.155 121.223 -0.043 0.000 2.452 241 L HA 0.375 4.716 4.340 0.002 0.000 0.267 241 L C -1.981 174.906 176.870 0.028 0.000 1.188 241 L CA -1.611 53.187 54.840 -0.069 0.000 0.821 241 L CB 0.236 41.930 42.059 -0.609 0.000 1.102 241 L HN 0.533 nan 8.230 nan 0.000 0.470 242 P HA 0.176 nan 4.420 nan 0.000 0.278 242 P C -1.215 176.205 177.300 0.199 0.000 1.238 242 P CA -0.456 62.707 63.100 0.106 0.000 0.794 242 P CB 1.301 33.040 31.700 0.065 0.000 0.955 243 S N 0.434 116.242 115.700 0.180 0.000 2.632 243 S HA 0.508 4.979 4.470 0.002 0.000 0.289 243 S C -0.270 174.378 174.600 0.081 0.000 1.115 243 S CA -0.904 57.394 58.200 0.163 0.000 0.889 243 S CB 1.221 64.489 63.200 0.114 0.000 1.116 243 S HN 0.216 nan 8.310 nan 0.000 0.486 244 E N 0.702 120.936 120.200 0.057 0.000 2.409 244 E HA 0.185 4.536 4.350 0.002 0.000 0.257 244 E C 1.780 178.394 176.600 0.023 0.000 1.150 244 E CA 0.543 56.964 56.400 0.035 0.000 0.942 244 E CB -0.101 29.614 29.700 0.025 0.000 0.979 244 E HN 0.860 nan 8.360 nan 0.000 0.447 245 N N 1.578 120.289 118.700 0.019 0.000 2.258 245 N HA -0.216 4.525 4.740 0.002 0.000 0.187 245 N C 1.010 176.525 175.510 0.007 0.000 1.012 245 N CA 2.204 55.262 53.050 0.014 0.000 0.870 245 N CB -0.559 37.935 38.487 0.012 0.000 0.977 245 N HN 0.533 nan 8.380 nan 0.000 0.434 246 D N -1.621 118.781 120.400 0.004 0.000 2.422 246 D HA 0.053 4.694 4.640 0.002 0.000 0.218 246 D C 0.662 176.954 176.300 -0.013 0.000 1.047 246 D CA -0.148 53.850 54.000 -0.004 0.000 0.885 246 D CB -0.677 40.121 40.800 -0.003 0.000 1.035 246 D HN 0.686 nan 8.370 nan 0.000 0.502 247 E N 0.614 120.806 120.200 -0.013 0.000 2.418 247 E HA -0.007 4.344 4.350 0.002 0.000 0.261 247 E C -0.306 176.259 176.600 -0.058 0.000 1.070 247 E CA -0.464 55.915 56.400 -0.035 0.000 0.931 247 E CB 0.388 30.074 29.700 -0.022 0.000 0.954 247 E HN -0.083 nan 8.360 nan 0.000 0.439 248 N N 3.208 121.848 118.700 -0.101 0.000 2.513 248 N HA 0.002 4.743 4.740 0.002 0.000 0.268 248 N C -0.786 174.615 175.510 -0.181 0.000 1.180 248 N CA 0.038 53.015 53.050 -0.121 0.000 0.948 248 N CB 0.684 39.094 38.487 -0.128 0.000 1.083 248 N HN 0.402 nan 8.380 nan 0.000 0.455 249 E N 1.743 121.879 120.200 -0.107 0.000 2.392 249 E HA -0.022 4.329 4.350 0.002 0.000 0.264 249 E C -0.220 176.308 176.600 -0.120 0.000 1.024 249 E CA 0.337 56.695 56.400 -0.071 0.000 0.903 249 E CB 0.338 30.029 29.700 -0.015 0.000 0.963 249 E HN 0.383 nan 8.360 nan 0.000 0.432 250 Y N 1.676 121.945 120.300 -0.053 0.000 2.326 250 Y HA 0.142 4.693 4.550 0.001 0.000 0.333 250 Y C -1.565 174.279 175.900 -0.094 0.000 1.240 250 Y CA -1.783 56.286 58.100 -0.052 0.000 1.365 250 Y CB 0.017 38.452 38.460 -0.041 0.000 1.289 250 Y HN 0.321 nan 8.280 nan 0.000 0.548 251 P HA 0.016 nan 4.420 nan 0.000 0.271 251 P C -0.794 176.527 177.300 0.034 0.000 1.218 251 P CA 0.089 63.239 63.100 0.083 0.000 0.780 251 P CB 0.429 32.198 31.700 0.115 0.000 0.901 252 H N 2.828 121.959 119.070 0.102 0.000 2.732 252 H HA 0.228 4.785 4.556 0.001 0.000 0.351 252 H C 0.559 176.017 175.328 0.216 0.000 1.090 252 H CA 0.337 56.463 56.048 0.131 0.000 1.431 252 H CB 0.645 30.494 29.762 0.145 0.000 1.447 252 H HN 0.209 nan 8.280 nan 0.000 0.582 253 R N 2.560 123.185 120.500 0.209 0.000 2.621 253 R HA 0.324 4.665 4.340 0.002 0.000 0.292 253 R C 0.178 176.429 176.300 -0.083 0.000 0.969 253 R CA -1.078 55.077 56.100 0.092 0.000 0.887 253 R CB 1.863 32.169 30.300 0.011 0.000 1.180 253 R HN 0.508 nan 8.270 nan 0.000 0.450 254 R N 1.753 122.078 120.500 -0.291 0.000 2.491 254 R HA 0.332 4.673 4.340 0.002 0.000 0.283 254 R C 0.108 176.283 176.300 -0.208 0.000 1.072 254 R CA -0.096 55.741 56.100 -0.438 0.000 1.048 254 R CB 0.473 30.416 30.300 -0.594 0.000 0.983 254 R HN 0.659 nan 8.270 nan 0.000 0.450 255 I N 1.812 122.284 120.570 -0.164 0.000 2.607 255 I HA 0.251 4.422 4.170 0.002 0.000 0.290 255 I C -1.402 174.690 176.117 -0.040 0.000 1.129 255 I CA -0.684 60.584 61.300 -0.052 0.000 1.042 255 I CB 2.327 40.346 38.000 0.030 0.000 1.242 255 I HN 0.386 nan 8.210 nan 0.000 0.421 256 D N 7.975 128.358 120.400 -0.028 0.000 2.256 256 D HA 0.591 5.232 4.640 0.002 0.000 0.246 256 D C -0.742 175.586 176.300 0.047 0.000 1.042 256 D CA 0.128 54.112 54.000 -0.028 0.000 0.841 256 D CB 2.487 43.234 40.800 -0.090 0.000 1.223 256 D HN 0.354 nan 8.370 nan 0.000 0.470 257 I N 2.031 122.682 120.570 0.135 0.000 2.439 257 I HA 0.376 4.547 4.170 0.002 0.000 0.285 257 I C -0.208 175.950 176.117 0.068 0.000 1.021 257 I CA -0.819 60.542 61.300 0.102 0.000 1.091 257 I CB 1.481 39.563 38.000 0.137 0.000 1.242 257 I HN -0.015 nan 8.210 nan 0.000 0.439 258 R N 5.256 125.759 120.500 0.005 0.000 2.393 258 R HA 0.590 4.931 4.340 0.002 0.000 0.310 258 R C -0.953 175.399 176.300 0.087 0.000 0.968 258 R CA -0.862 55.250 56.100 0.021 0.000 0.867 258 R CB 2.054 32.313 30.300 -0.068 0.000 1.124 258 R HN 0.408 nan 8.270 nan 0.000 0.450 259 L N 4.593 125.883 121.223 0.111 0.000 2.265 259 L HA 0.450 4.791 4.340 0.002 0.000 0.288 259 L C -0.964 176.112 176.870 0.343 0.000 1.058 259 L CA 0.083 55.028 54.840 0.174 0.000 0.809 259 L CB 0.558 42.634 42.059 0.027 0.000 1.179 259 L HN 0.575 nan 8.230 nan 0.000 0.429 260 I N 6.984 127.805 120.570 0.419 0.000 2.509 260 I HA 0.427 4.598 4.170 0.002 0.000 0.293 260 I C -2.171 174.126 176.117 0.300 0.000 1.020 260 I CA -2.144 59.397 61.300 0.402 0.000 1.088 260 I CB 2.131 40.352 38.000 0.368 0.000 1.267 260 I HN 0.486 nan 8.210 nan 0.000 0.430 261 P HA -0.019 nan 4.420 nan 0.000 0.266 261 P C 0.133 177.383 177.300 -0.082 0.000 1.195 261 P CA -0.129 62.695 63.100 -0.460 0.000 0.768 261 P CB 1.107 32.493 31.700 -0.523 0.000 0.838 262 K N 3.403 123.754 120.400 -0.081 0.000 2.074 262 K HA -0.204 4.117 4.320 0.002 0.000 0.209 262 K C 1.383 178.026 176.600 0.071 0.000 1.048 262 K CA 2.199 58.480 56.287 -0.009 0.000 0.926 262 K CB -0.654 31.840 32.500 -0.010 0.000 0.713 262 K HN 0.517 nan 8.250 nan 0.000 0.444 263 D N -0.739 119.684 120.400 0.038 0.000 2.363 263 D HA -0.129 4.512 4.640 0.002 0.000 0.226 263 D C 0.677 177.050 176.300 0.121 0.000 1.020 263 D CA 0.634 54.685 54.000 0.085 0.000 0.892 263 D CB 0.092 40.915 40.800 0.038 0.000 0.900 263 D HN 0.432 nan 8.370 nan 0.000 0.531 264 Q N -1.161 118.714 119.800 0.125 0.000 2.171 264 Q HA 0.054 4.395 4.340 0.002 0.000 0.218 264 Q C 0.714 176.828 176.000 0.190 0.000 0.822 264 Q CA -0.434 55.465 55.803 0.161 0.000 0.987 264 Q CB 0.332 29.169 28.738 0.165 0.000 1.144 264 Q HN 0.183 nan 8.270 nan 0.000 0.494 265 Y N 0.068 120.377 120.300 0.016 0.000 2.133 265 Y HA -0.263 4.288 4.550 0.002 0.000 0.287 265 Y C 1.355 177.180 175.900 -0.125 0.000 1.134 265 Y CA 1.712 59.746 58.100 -0.110 0.000 1.133 265 Y CB -0.057 38.209 38.460 -0.322 0.000 0.987 265 Y HN 0.083 nan 8.280 nan 0.000 0.502 266 Y N -1.747 118.647 120.300 0.157 0.000 2.293 266 Y HA -0.187 4.364 4.550 0.001 0.000 0.291 266 Y C 2.822 178.770 175.900 0.080 0.000 1.137 266 Y CA 1.231 59.377 58.100 0.077 0.000 1.202 266 Y CB -1.096 37.462 38.460 0.162 0.000 0.990 266 Y HN 0.171 nan 8.280 nan 0.000 0.537 267 C N -0.250 119.174 119.300 0.207 0.000 2.425 267 C HA -0.141 4.320 4.460 0.002 0.000 0.277 267 C C 3.004 178.046 174.990 0.087 0.000 1.280 267 C CA 1.431 60.531 59.018 0.137 0.000 1.744 267 C CB -1.491 26.312 27.740 0.104 0.000 1.989 267 C HN 0.771 nan 8.230 nan 0.000 0.491 268 G N -0.099 108.736 108.800 0.058 0.000 2.402 268 G HA2 -0.117 3.844 3.960 0.002 0.000 0.216 268 G HA3 -0.117 3.844 3.960 0.002 0.000 0.216 268 G C 1.687 176.691 174.900 0.174 0.000 1.162 268 G CA 1.130 46.303 45.100 0.123 0.000 0.777 268 G HN 0.386 nan 8.290 nan 0.000 0.539 269 V N 0.696 120.586 119.914 -0.040 0.000 2.343 269 V HA -0.132 3.989 4.120 0.002 0.000 0.247 269 V C 2.684 178.859 176.094 0.134 0.000 1.051 269 V CA 1.643 63.933 62.300 -0.015 0.000 1.036 269 V CB -0.414 31.320 31.823 -0.147 0.000 0.654 269 V HN 0.352 nan 8.190 nan 0.000 0.451 270 L N -0.511 120.818 121.223 0.176 0.000 1.989 270 L HA -0.219 4.122 4.340 0.002 0.000 0.211 270 L C 2.324 179.290 176.870 0.160 0.000 1.071 270 L CA 2.303 57.274 54.840 0.218 0.000 0.749 270 L CB -0.934 41.282 42.059 0.262 0.000 0.890 270 L HN 0.440 nan 8.230 nan 0.000 0.431 271 Y N -0.657 119.623 120.300 -0.032 0.000 2.081 271 Y HA -0.310 4.242 4.550 0.002 0.000 0.280 271 Y C 2.084 177.839 175.900 -0.242 0.000 1.163 271 Y CA 2.163 60.135 58.100 -0.212 0.000 1.135 271 Y CB -0.472 37.710 38.460 -0.463 0.000 0.970 271 Y HN 0.230 nan 8.280 nan 0.000 0.498 272 F N -0.925 119.071 119.950 0.077 0.000 2.710 272 F HA -0.042 4.486 4.527 0.001 0.000 0.298 272 F C 2.277 178.060 175.800 -0.028 0.000 1.137 272 F CA 1.239 59.239 58.000 -0.000 0.000 1.444 272 F CB -0.626 38.422 39.000 0.080 0.000 1.111 272 F HN -0.051 nan 8.300 nan 0.000 0.580 273 T N -0.835 113.790 114.554 0.118 0.000 2.851 273 T HA 0.219 4.570 4.350 0.002 0.000 0.262 273 T C 1.552 176.248 174.700 -0.007 0.000 1.043 273 T CA 1.016 63.151 62.100 0.058 0.000 1.140 273 T CB -0.749 68.146 68.868 0.044 0.000 0.872 273 T HN 0.467 nan 8.240 nan 0.000 0.446 274 G N 1.484 110.267 108.800 -0.028 0.000 2.569 274 G HA2 -0.263 3.698 3.960 0.002 0.000 0.259 274 G HA3 -0.263 3.698 3.960 0.002 0.000 0.259 274 G C 0.333 175.237 174.900 0.006 0.000 1.263 274 G CA -0.041 45.052 45.100 -0.011 0.000 0.928 274 G HN 1.029 nan 8.290 nan 0.000 0.572 275 S N -0.304 115.422 115.700 0.044 0.000 2.626 275 S HA 0.403 4.874 4.470 0.002 0.000 0.257 275 S C 1.108 175.748 174.600 0.067 0.000 1.288 275 S CA 0.838 59.067 58.200 0.048 0.000 0.980 275 S CB 1.036 64.265 63.200 0.049 0.000 0.975 275 S HN 0.617 nan 8.310 nan 0.000 0.577 276 D N 0.557 120.957 120.400 0.001 0.000 2.123 276 D HA -0.068 4.573 4.640 0.002 0.000 0.196 276 D C 1.811 178.119 176.300 0.013 0.000 0.992 276 D CA 1.350 55.331 54.000 -0.032 0.000 0.833 276 D CB -0.364 40.416 40.800 -0.033 0.000 0.954 276 D HN 0.560 nan 8.370 nan 0.000 0.455 277 I N 0.062 120.662 120.570 0.049 0.000 2.202 277 I HA -0.239 3.932 4.170 0.002 0.000 0.242 277 I C 2.282 178.452 176.117 0.089 0.000 1.091 277 I CA 0.556 61.891 61.300 0.058 0.000 1.368 277 I CB -0.237 37.800 38.000 0.062 0.000 1.058 277 I HN -0.090 nan 8.210 nan 0.000 0.410 278 F N 2.462 122.420 119.950 0.013 0.000 2.063 278 F HA -0.347 4.181 4.527 0.001 0.000 0.298 278 F C 2.358 178.192 175.800 0.056 0.000 1.109 278 F CA 2.052 60.082 58.000 0.050 0.000 1.212 278 F CB -0.418 38.604 39.000 0.037 0.000 0.973 278 F HN 0.096 nan 8.300 nan 0.000 0.480 279 N N 0.714 119.455 118.700 0.068 0.000 2.094 279 N HA -0.234 4.507 4.740 0.002 0.000 0.191 279 N C 1.851 177.282 175.510 -0.131 0.000 1.023 279 N CA 1.569 54.581 53.050 -0.063 0.000 0.857 279 N CB -0.543 37.911 38.487 -0.056 0.000 1.013 279 N HN 0.417 nan 8.380 nan 0.000 0.426 280 K N 0.552 120.903 120.400 -0.082 0.000 2.057 280 K HA -0.022 4.299 4.320 0.002 0.000 0.206 280 K C 1.431 177.972 176.600 -0.098 0.000 1.050 280 K CA 0.966 57.212 56.287 -0.069 0.000 0.935 280 K CB 0.075 32.557 32.500 -0.030 0.000 0.715 280 K HN 0.110 nan 8.250 nan 0.000 0.439 281 N N 0.830 119.466 118.700 -0.106 0.000 2.142 281 N HA -0.185 4.556 4.740 0.002 0.000 0.186 281 N C 1.770 177.163 175.510 -0.196 0.000 1.023 281 N CA 1.364 54.369 53.050 -0.074 0.000 0.852 281 N CB -0.165 38.331 38.487 0.015 0.000 0.998 281 N HN 0.284 nan 8.380 nan 0.000 0.424 282 M N 0.959 120.322 119.600 -0.395 0.000 2.086 282 M HA -0.110 4.371 4.480 0.002 0.000 0.261 282 M C 2.051 178.054 176.300 -0.494 0.000 1.067 282 M CA 1.436 56.328 55.300 -0.680 0.000 1.116 282 M CB 0.088 32.286 32.600 -0.671 0.000 1.348 282 M HN -0.006 nan 8.290 nan 0.000 0.407 283 R N -0.082 120.245 120.500 -0.288 0.000 2.091 283 R HA -0.129 4.212 4.340 0.002 0.000 0.238 283 R C 2.269 178.466 176.300 -0.172 0.000 1.136 283 R CA 1.522 57.508 56.100 -0.189 0.000 0.959 283 R CB -0.631 29.604 30.300 -0.109 0.000 0.856 283 R HN 0.517 nan 8.270 nan 0.000 0.437 284 A N 0.327 123.054 122.820 -0.154 0.000 1.877 284 A HA -0.247 4.074 4.320 0.002 0.000 0.216 284 A C 1.947 179.442 177.584 -0.147 0.000 1.186 284 A CA 1.868 53.837 52.037 -0.114 0.000 0.620 284 A CB -0.792 18.168 19.000 -0.067 0.000 0.822 284 A HN 0.491 nan 8.150 nan 0.000 0.443 285 H N -0.255 118.621 119.070 -0.324 0.000 2.387 285 H HA 0.041 4.598 4.556 0.002 0.000 0.299 285 H C 2.111 177.221 175.328 -0.363 0.000 1.090 285 H CA 1.875 57.685 56.048 -0.396 0.000 1.332 285 H CB -0.178 29.119 29.762 -0.775 0.000 1.386 285 H HN 0.397 nan 8.280 nan 0.000 0.516 286 A N 0.836 123.477 122.820 -0.299 0.000 1.902 286 A HA -0.118 4.203 4.320 0.002 0.000 0.217 286 A C 2.531 180.063 177.584 -0.086 0.000 1.181 286 A CA 1.508 53.441 52.037 -0.174 0.000 0.623 286 A CB -0.886 18.020 19.000 -0.155 0.000 0.818 286 A HN 0.501 nan 8.150 nan 0.000 0.443 287 L N -0.771 120.381 121.223 -0.119 0.000 1.994 287 L HA -0.226 4.115 4.340 0.002 0.000 0.208 287 L C 2.720 179.517 176.870 -0.122 0.000 1.071 287 L CA 1.903 56.685 54.840 -0.096 0.000 0.745 287 L CB -0.566 41.440 42.059 -0.089 0.000 0.892 287 L HN 0.619 nan 8.230 nan 0.000 0.431 288 E N 0.290 120.388 120.200 -0.170 0.000 2.187 288 E HA -0.269 4.082 4.350 0.002 0.000 0.199 288 E C 1.548 178.042 176.600 -0.176 0.000 1.004 288 E CA 1.297 57.589 56.400 -0.181 0.000 0.813 288 E CB 0.201 29.758 29.700 -0.239 0.000 0.736 288 E HN 0.251 nan 8.360 nan 0.000 0.468 289 K N -0.890 119.402 120.400 -0.180 0.000 2.404 289 K HA 0.074 4.395 4.320 0.002 0.000 0.194 289 K C 0.705 177.291 176.600 -0.023 0.000 1.023 289 K CA 0.718 56.971 56.287 -0.056 0.000 1.094 289 K CB 0.908 33.416 32.500 0.013 0.000 0.841 289 K HN 0.296 nan 8.250 nan 0.000 0.523 290 G N 1.526 110.249 108.800 -0.128 0.000 2.204 290 G HA2 -0.237 3.724 3.960 0.002 0.000 0.244 290 G HA3 -0.237 3.724 3.960 0.002 0.000 0.244 290 G C -0.382 174.147 174.900 -0.618 0.000 1.062 290 G CA -0.317 44.590 45.100 -0.322 0.000 0.798 290 G HN 0.175 nan 8.290 nan 0.000 0.496 291 F N -0.733 119.153 119.950 -0.107 0.000 2.588 291 F HA 0.722 5.250 4.527 0.002 0.000 0.310 291 F C 0.319 176.053 175.800 -0.110 0.000 1.082 291 F CA -0.553 57.383 58.000 -0.106 0.000 0.929 291 F CB 2.533 41.470 39.000 -0.105 0.000 1.254 291 F HN 0.058 nan 8.300 nan 0.000 0.455 292 T N 4.143 118.747 114.554 0.083 0.000 2.770 292 T HA 0.692 5.043 4.350 0.002 0.000 0.283 292 T C -0.785 173.930 174.700 0.024 0.000 0.988 292 T CA -0.344 61.769 62.100 0.021 0.000 0.957 292 T CB 0.070 68.932 68.868 -0.011 0.000 0.930 292 T HN 0.438 nan 8.240 nan 0.000 0.443 293 I N 6.205 126.769 120.570 -0.009 0.000 2.354 293 I HA 0.428 4.599 4.170 0.002 0.000 0.292 293 I C 0.176 176.274 176.117 -0.031 0.000 0.989 293 I CA -0.911 60.375 61.300 -0.023 0.000 1.188 293 I CB 1.414 39.380 38.000 -0.056 0.000 1.342 293 I HN 0.707 nan 8.210 nan 0.000 0.457 294 N N 4.034 122.707 118.700 -0.044 0.000 3.100 294 N HA 0.169 4.910 4.740 0.002 0.000 0.344 294 N C 0.511 175.850 175.510 -0.285 0.000 1.413 294 N CA -0.833 52.136 53.050 -0.135 0.000 0.752 294 N CB 0.234 38.660 38.487 -0.101 0.000 1.519 294 N HN 0.546 nan 8.380 nan 0.000 0.620 295 E N -1.378 118.389 120.200 -0.721 0.000 2.265 295 E HA -0.178 4.173 4.350 0.002 0.000 0.196 295 E C 0.248 176.477 176.600 -0.619 0.000 0.996 295 E CA 1.253 57.032 56.400 -1.034 0.000 0.832 295 E CB -0.081 28.599 29.700 -1.700 0.000 0.756 295 E HN 0.615 nan 8.360 nan 0.000 0.491 296 Y N -0.128 120.098 120.300 -0.123 0.000 2.559 296 Y HA 0.176 4.727 4.550 0.002 0.000 0.279 296 Y C 0.986 176.881 175.900 -0.007 0.000 1.117 296 Y CA 0.672 58.747 58.100 -0.041 0.000 1.263 296 Y CB 0.568 39.002 38.460 -0.043 0.000 1.230 296 Y HN -0.004 nan 8.280 nan 0.000 0.528 297 T N -1.932 112.701 114.554 0.132 0.000 2.843 297 T HA 0.543 4.894 4.350 0.002 0.000 0.302 297 T C -1.293 173.432 174.700 0.042 0.000 1.232 297 T CA -0.735 61.417 62.100 0.088 0.000 1.009 297 T CB 1.887 70.801 68.868 0.077 0.000 1.254 297 T HN 0.083 nan 8.240 nan 0.000 0.504 298 I N 0.820 121.400 120.570 0.018 0.000 2.406 298 I HA 0.675 4.846 4.170 0.002 0.000 0.290 298 I C -0.751 175.358 176.117 -0.013 0.000 0.999 298 I CA -0.944 60.351 61.300 -0.008 0.000 1.124 298 I CB 1.030 38.991 38.000 -0.065 0.000 1.289 298 I HN 0.655 nan 8.210 nan 0.000 0.441 299 R N 7.454 127.980 120.500 0.044 0.000 2.599 299 R HA 0.534 4.875 4.340 0.002 0.000 0.295 299 R C -2.696 173.625 176.300 0.035 0.000 0.963 299 R CA -1.853 54.260 56.100 0.021 0.000 0.883 299 R CB 1.758 32.052 30.300 -0.010 0.000 1.171 299 R HN 0.368 nan 8.270 nan 0.000 0.450 300 P HA 0.111 nan 4.420 nan 0.000 0.276 300 P C -0.722 176.413 177.300 -0.274 0.000 1.230 300 P CA -0.211 62.670 63.100 -0.364 0.000 0.776 300 P CB 0.621 32.155 31.700 -0.277 0.000 0.888 301 L N 2.696 123.716 121.223 -0.338 0.000 2.305 301 L HA 0.465 4.806 4.340 0.002 0.000 0.281 301 L C 1.551 178.304 176.870 -0.195 0.000 1.085 301 L CA -0.245 54.468 54.840 -0.211 0.000 0.813 301 L CB 0.515 42.463 42.059 -0.185 0.000 1.157 301 L HN 0.450 nan 8.230 nan 0.000 0.436 302 G N 1.208 109.929 108.800 -0.132 0.000 2.611 302 G HA2 0.275 4.236 3.960 0.002 0.000 0.273 302 G HA3 0.275 4.236 3.960 0.002 0.000 0.273 302 G C 1.111 175.955 174.900 -0.094 0.000 1.305 302 G CA -0.041 44.996 45.100 -0.106 0.000 1.010 302 G HN 0.588 nan 8.290 nan 0.000 0.509 303 V N -2.465 117.405 119.914 -0.074 0.000 2.970 303 V HA 0.006 4.127 4.120 0.002 0.000 0.260 303 V C 2.016 178.078 176.094 -0.054 0.000 1.100 303 V CA 2.032 64.294 62.300 -0.063 0.000 1.122 303 V CB -0.897 30.897 31.823 -0.050 0.000 0.721 303 V HN 0.779 nan 8.190 nan 0.000 0.483 304 T N -3.315 111.208 114.554 -0.051 0.000 3.134 304 T HA 0.534 4.885 4.350 0.002 0.000 0.260 304 T C 1.454 176.125 174.700 -0.048 0.000 1.027 304 T CA 0.554 62.627 62.100 -0.044 0.000 0.913 304 T CB 0.190 69.037 68.868 -0.036 0.000 1.046 304 T HN 1.522 nan 8.240 nan 0.000 0.553 305 G N 0.812 109.576 108.800 -0.061 0.000 2.141 305 G HA2 -0.216 3.745 3.960 0.002 0.000 0.242 305 G HA3 -0.216 3.745 3.960 0.002 0.000 0.242 305 G C -0.049 174.815 174.900 -0.061 0.000 0.982 305 G CA -0.154 44.907 45.100 -0.065 0.000 0.662 305 G HN 0.694 nan 8.290 nan 0.000 0.527 306 V N 1.495 121.373 119.914 -0.060 0.000 2.408 306 V HA 0.655 4.776 4.120 0.002 0.000 0.267 306 V C 1.159 177.214 176.094 -0.064 0.000 1.047 306 V CA -0.323 61.945 62.300 -0.053 0.000 0.937 306 V CB 0.929 32.725 31.823 -0.045 0.000 0.999 306 V HN 1.156 nan 8.190 nan 0.000 0.472 307 A N 4.721 127.506 122.820 -0.058 0.000 2.540 307 A HA 0.530 4.851 4.320 0.002 0.000 0.239 307 A C 0.986 178.537 177.584 -0.056 0.000 1.061 307 A CA 0.654 52.655 52.037 -0.061 0.000 0.758 307 A CB 0.027 19.002 19.000 -0.042 0.000 0.991 307 A HN 1.039 nan 8.150 nan 0.000 0.502 308 G N 0.995 109.756 108.800 -0.065 0.000 2.543 308 G HA2 0.503 4.464 3.960 0.002 0.000 0.267 308 G HA3 0.503 4.464 3.960 0.002 0.000 0.267 308 G C 0.052 174.928 174.900 -0.039 0.000 1.406 308 G CA -0.126 44.942 45.100 -0.054 0.000 1.048 308 G HN 1.003 nan 8.290 nan 0.000 0.548 309 E N 0.007 120.188 120.200 -0.031 0.000 2.383 309 E HA 0.259 4.610 4.350 0.002 0.000 0.264 309 E C -2.499 174.087 176.600 -0.024 0.000 1.050 309 E CA -1.386 55.000 56.400 -0.022 0.000 0.896 309 E CB 0.440 30.132 29.700 -0.014 0.000 0.982 309 E HN 0.017 nan 8.360 nan 0.000 0.424 310 P HA -0.029 nan 4.420 nan 0.000 0.265 310 P C -0.819 176.469 177.300 -0.021 0.000 1.193 310 P CA 0.380 63.473 63.100 -0.011 0.000 0.765 310 P CB 0.354 32.058 31.700 0.006 0.000 0.823 311 L N 6.100 127.285 121.223 -0.064 0.000 2.350 311 L HA 0.366 4.707 4.340 0.002 0.000 0.275 311 L C -1.876 175.011 176.870 0.028 0.000 1.099 311 L CA -2.191 52.593 54.840 -0.094 0.000 0.808 311 L CB 0.348 42.133 42.059 -0.455 0.000 1.149 311 L HN 0.217 nan 8.230 nan 0.000 0.442 312 P HA 0.082 nan 4.420 nan 0.000 0.266 312 P C -0.903 176.520 177.300 0.206 0.000 1.215 312 P CA -0.001 63.184 63.100 0.142 0.000 0.763 312 P CB 0.676 32.455 31.700 0.132 0.000 0.806 313 V N 3.733 123.762 119.914 0.192 0.000 2.407 313 V HA 0.146 4.267 4.120 0.002 0.000 0.291 313 V C 0.631 176.842 176.094 0.195 0.000 1.018 313 V CA 0.069 62.495 62.300 0.211 0.000 0.842 313 V CB 1.751 33.717 31.823 0.238 0.000 0.996 313 V HN 0.425 nan 8.190 nan 0.000 0.426 314 D N 2.631 123.070 120.400 0.066 0.000 2.398 314 D HA 0.210 4.851 4.640 0.002 0.000 0.210 314 D C 0.464 176.470 176.300 -0.490 0.000 1.094 314 D CA 0.780 54.761 54.000 -0.031 0.000 0.839 314 D CB 0.614 41.400 40.800 -0.025 0.000 0.963 314 D HN 0.683 nan 8.370 nan 0.000 0.506 315 S N -2.220 113.168 115.700 -0.521 0.000 2.615 315 S HA 0.230 4.701 4.470 0.002 0.000 0.268 315 S C 0.596 175.074 174.600 -0.203 0.000 1.146 315 S CA -0.819 56.897 58.200 -0.806 0.000 0.818 315 S CB 0.938 63.847 63.200 -0.485 0.000 1.111 315 S HN -0.097 nan 8.310 nan 0.000 0.465 316 E N 0.457 120.647 120.200 -0.017 0.000 2.077 316 E HA -0.214 4.137 4.350 0.002 0.000 0.193 316 E C 1.651 178.427 176.600 0.292 0.000 0.989 316 E CA 1.716 58.291 56.400 0.293 0.000 0.800 316 E CB -0.274 29.685 29.700 0.432 0.000 0.746 316 E HN 0.619 nan 8.360 nan 0.000 0.452 317 Q N 0.852 120.595 119.800 -0.095 0.000 2.133 317 Q HA -0.211 4.130 4.340 0.002 0.000 0.208 317 Q C 1.748 177.764 176.000 0.026 0.000 0.991 317 Q CA 1.685 57.347 55.803 -0.236 0.000 0.867 317 Q CB -0.130 28.308 28.738 -0.502 0.000 0.911 317 Q HN 0.229 nan 8.270 nan 0.000 0.417 318 D N -0.331 120.070 120.400 0.002 0.000 2.149 318 D HA -0.135 4.506 4.640 0.002 0.000 0.198 318 D C 1.706 178.094 176.300 0.147 0.000 0.990 318 D CA 0.943 54.954 54.000 0.018 0.000 0.839 318 D CB -0.105 40.710 40.800 0.026 0.000 0.948 318 D HN 0.321 nan 8.370 nan 0.000 0.460 319 I N -0.382 120.344 120.570 0.260 0.000 2.252 319 I HA -0.219 3.952 4.170 0.002 0.000 0.245 319 I C 2.057 178.286 176.117 0.188 0.000 1.102 319 I CA 0.716 62.162 61.300 0.244 0.000 1.385 319 I CB -0.304 37.818 38.000 0.204 0.000 1.064 319 I HN -0.100 nan 8.210 nan 0.000 0.414 320 F N 0.950 121.000 119.950 0.167 0.000 2.216 320 F HA -0.248 4.280 4.527 0.001 0.000 0.300 320 F C 2.348 178.216 175.800 0.114 0.000 1.085 320 F CA 1.421 59.548 58.000 0.212 0.000 1.326 320 F CB -0.344 38.860 39.000 0.340 0.000 1.027 320 F HN 0.128 nan 8.300 nan 0.000 0.497 321 D N -0.384 120.144 120.400 0.213 0.000 2.097 321 D HA -0.226 4.415 4.640 0.002 0.000 0.195 321 D C 2.121 178.382 176.300 -0.065 0.000 0.989 321 D CA 1.537 55.554 54.000 0.029 0.000 0.827 321 D CB -0.400 40.334 40.800 -0.110 0.000 0.966 321 D HN 0.211 nan 8.370 nan 0.000 0.456 322 Y N 1.100 121.327 120.300 -0.122 0.000 2.151 322 Y HA -0.165 4.386 4.550 0.001 0.000 0.284 322 Y C 2.288 177.879 175.900 -0.516 0.000 1.166 322 Y CA 1.521 59.402 58.100 -0.366 0.000 1.163 322 Y CB -0.543 37.558 38.460 -0.599 0.000 0.974 322 Y HN 0.181 nan 8.280 nan 0.000 0.511 323 I N -1.787 118.636 120.570 -0.246 0.000 3.812 323 I HA 0.084 4.255 4.170 0.002 0.000 0.320 323 I C -0.015 176.188 176.117 0.144 0.000 1.276 323 I CA 0.232 61.448 61.300 -0.139 0.000 1.164 323 I CB -0.574 37.316 38.000 -0.183 0.000 1.009 323 I HN 0.184 nan 8.210 nan 0.000 0.431 324 Q N -0.047 119.846 119.800 0.155 0.000 2.468 324 Q HA -0.201 4.140 4.340 0.002 0.000 0.289 324 Q C -0.970 175.249 176.000 0.364 0.000 1.299 324 Q CA 0.570 56.509 55.803 0.228 0.000 0.838 324 Q CB -1.770 27.089 28.738 0.202 0.000 1.195 324 Q HN 0.684 nan 8.270 nan 0.000 0.456 325 W N 2.133 123.501 121.300 0.113 0.000 2.469 325 W HA 0.318 4.979 4.660 0.002 0.000 0.320 325 W C 0.636 177.277 176.519 0.202 0.000 1.086 325 W CA -1.349 56.032 57.345 0.061 0.000 1.211 325 W CB 0.795 30.244 29.460 -0.019 0.000 1.298 325 W HN 0.152 nan 8.180 nan 0.000 0.525 326 R N 3.796 124.406 120.500 0.184 0.000 2.537 326 R HA 0.096 4.437 4.340 0.002 0.000 0.280 326 R C -0.258 176.101 176.300 0.098 0.000 1.058 326 R CA -0.465 55.698 56.100 0.106 0.000 1.057 326 R CB 0.318 30.614 30.300 -0.007 0.000 0.973 326 R HN 0.580 nan 8.270 nan 0.000 0.438 327 Y N 2.861 123.072 120.300 -0.148 0.000 2.810 327 Y HA -0.099 4.453 4.550 0.003 0.000 0.332 327 Y C -0.124 175.488 175.900 -0.481 0.000 1.243 327 Y CA 0.178 57.927 58.100 -0.585 0.000 1.537 327 Y CB 0.586 38.759 38.460 -0.478 0.000 1.265 327 Y HN 0.492 nan 8.280 nan 0.000 0.572 328 R N 5.933 125.697 120.500 -1.226 0.000 2.265 328 R HA 0.154 4.495 4.340 0.002 0.000 0.328 328 R C -0.422 175.129 176.300 -1.248 0.000 0.969 328 R CA -0.752 54.870 56.100 -0.797 0.000 0.832 328 R CB 1.109 31.267 30.300 -0.236 0.000 1.139 328 R HN 0.736 nan 8.270 nan 0.000 0.457 329 E N 3.610 123.275 120.200 -0.891 0.000 2.437 329 E HA -0.037 4.314 4.350 0.002 0.000 0.263 329 E C -1.470 174.856 176.600 -0.457 0.000 1.030 329 E CA -1.401 54.636 56.400 -0.606 0.000 0.934 329 E CB 0.452 29.992 29.700 -0.266 0.000 0.943 329 E HN 0.221 nan 8.360 nan 0.000 0.444 330 P HA -0.190 nan 4.420 nan 0.000 0.218 330 P C 0.551 177.703 177.300 -0.247 0.000 1.152 330 P CA 1.739 64.705 63.100 -0.224 0.000 0.857 330 P CB 0.208 31.846 31.700 -0.104 0.000 0.787 331 K N -1.413 118.855 120.400 -0.220 0.000 2.437 331 K HA 0.022 4.343 4.320 0.002 0.000 0.198 331 K C 0.352 176.832 176.600 -0.201 0.000 1.024 331 K CA 0.235 56.405 56.287 -0.196 0.000 1.148 331 K CB -0.021 32.381 32.500 -0.163 0.000 0.860 331 K HN 0.039 nan 8.250 nan 0.000 0.515 332 D N 0.646 120.890 120.400 -0.261 0.000 2.788 332 D HA 0.091 4.732 4.640 0.002 0.000 0.289 332 D C -0.184 175.930 176.300 -0.311 0.000 1.340 332 D CA -0.148 53.705 54.000 -0.246 0.000 0.831 332 D CB 0.305 40.954 40.800 -0.253 0.000 1.103 332 D HN -0.069 nan 8.370 nan 0.000 0.476 333 R N -0.211 120.072 120.500 -0.361 0.000 2.698 333 R HA 0.233 4.574 4.340 0.002 0.000 0.422 333 R C 0.888 177.054 176.300 -0.224 0.000 1.073 333 R CA -0.095 55.666 56.100 -0.566 0.000 1.054 333 R CB 0.713 30.373 30.300 -1.068 0.000 1.373 333 R HN -0.045 nan 8.270 nan 0.000 0.593 334 S N 0.881 116.524 115.700 -0.094 0.000 2.399 334 S HA -0.074 4.397 4.470 0.002 0.000 0.231 334 S C 0.561 175.201 174.600 0.066 0.000 1.022 334 S CA 1.255 59.444 58.200 -0.018 0.000 0.983 334 S CB 0.159 63.346 63.200 -0.022 0.000 0.803 334 S HN 0.417 nan 8.310 nan 0.000 0.480 335 E N 0.000 120.281 120.200 0.136 0.000 2.725 335 E HA 0.000 4.351 4.350 0.002 0.000 0.291 335 E CA 0.000 56.505 56.400 0.175 0.000 0.976 335 E CB 0.000 29.753 29.700 0.088 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440