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 1txi_1_A DATA FIRST_RESID 120 DATA SEQUENCE LRPKLSEEQQ RIIAILLDAH HKTYDPTYSD FCQFRPPVRV NDGGGXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXSVTL DATA SEQUENCE ELSQLSMLPH LADLVSYSIQ KVIGFAKMIP GFRDLTSEDQ IVLLKSSAIE DATA SEQUENCE VIMLRSNESF TMDDMSWTCG NQDYKYRVSD VTKAGHSLEL IEPLIKFQVG DATA SEQUENCE LKKLNLHEEE HVLLMAICIV SPDRPGVQDA ALIEAIQDRL SNTLQTYIRC DATA SEQUENCE RHPPPGSHLL YAKMIQKLAD LRSLNEEHSK QYRCLSFQPE CSMKLTPLVL DATA SEQUENCE EVFG 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 120 L HA 0.000 nan 4.340 nan 0.000 0.249 120 L C 0.000 176.834 176.870 -0.060 0.000 1.165 120 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 120 L CB 0.000 42.035 42.059 -0.039 0.000 0.961 121 R N 1.998 122.467 120.500 -0.051 0.000 2.651 121 R HA 0.326 4.668 4.340 0.004 0.000 0.282 121 R C -2.388 173.885 176.300 -0.045 0.000 1.565 121 R CA -1.384 54.682 56.100 -0.056 0.000 1.661 121 R CB 0.655 30.923 30.300 -0.053 0.000 1.189 121 R HN 0.309 nan 8.270 nan 0.000 0.621 122 P HA 0.018 nan 4.420 nan 0.000 0.269 122 P C -0.638 176.644 177.300 -0.030 0.000 1.209 122 P CA -0.054 63.026 63.100 -0.032 0.000 0.776 122 P CB 1.085 32.767 31.700 -0.030 0.000 0.876 123 K N 1.357 121.744 120.400 -0.022 0.000 2.168 123 K HA 0.302 4.624 4.320 0.004 0.000 0.258 123 K C 0.322 176.918 176.600 -0.007 0.000 1.010 123 K CA -0.768 55.509 56.287 -0.018 0.000 0.929 123 K CB 0.325 32.817 32.500 -0.013 0.000 0.998 123 K HN 0.394 nan 8.250 nan 0.000 0.479 124 L N 2.323 123.548 121.223 0.003 0.000 2.455 124 L HA -0.006 4.336 4.340 0.004 0.000 0.272 124 L C 0.828 177.710 176.870 0.021 0.000 1.174 124 L CA -0.164 54.690 54.840 0.024 0.000 0.869 124 L CB 0.487 42.577 42.059 0.052 0.000 1.130 124 L HN 0.772 nan 8.230 nan 0.000 0.474 125 S N 1.153 116.865 115.700 0.020 0.000 2.608 125 S HA 0.032 4.504 4.470 0.004 0.000 0.261 125 S C 0.892 175.505 174.600 0.021 0.000 1.314 125 S CA -0.548 57.662 58.200 0.015 0.000 0.992 125 S CB 1.365 64.572 63.200 0.012 0.000 0.935 125 S HN 0.669 nan 8.310 nan 0.000 0.564 126 E N 0.615 120.825 120.200 0.017 0.000 2.110 126 E HA -0.203 4.149 4.350 0.004 0.000 0.193 126 E C 1.874 178.486 176.600 0.020 0.000 0.988 126 E CA 1.952 58.363 56.400 0.019 0.000 0.804 126 E CB -0.362 29.347 29.700 0.014 0.000 0.745 126 E HN 0.853 nan 8.360 nan 0.000 0.458 127 E N -0.228 119.982 120.200 0.017 0.000 2.072 127 E HA -0.238 4.114 4.350 0.004 0.000 0.191 127 E C 2.091 178.703 176.600 0.021 0.000 0.985 127 E CA 1.162 57.571 56.400 0.016 0.000 0.801 127 E CB -0.056 29.651 29.700 0.012 0.000 0.750 127 E HN 0.385 nan 8.360 nan 0.000 0.452 128 Q N -0.047 119.769 119.800 0.027 0.000 2.124 128 Q HA -0.187 4.155 4.340 0.004 0.000 0.202 128 Q C 2.269 178.298 176.000 0.050 0.000 0.977 128 Q CA 1.456 57.282 55.803 0.038 0.000 0.850 128 Q CB 0.020 28.785 28.738 0.044 0.000 0.901 128 Q HN 0.394 nan 8.270 nan 0.000 0.429 129 Q N 0.055 119.885 119.800 0.051 0.000 2.119 129 Q HA -0.159 4.184 4.340 0.004 0.000 0.201 129 Q C 2.080 178.107 176.000 0.045 0.000 0.972 129 Q CA 0.974 56.813 55.803 0.060 0.000 0.847 129 Q CB -0.105 28.665 28.738 0.053 0.000 0.903 129 Q HN 0.235 nan 8.270 nan 0.000 0.433 130 R N 0.843 121.363 120.500 0.032 0.000 2.075 130 R HA -0.115 4.227 4.340 0.004 0.000 0.232 130 R C 2.113 178.422 176.300 0.015 0.000 1.126 130 R CA 1.076 57.190 56.100 0.023 0.000 0.963 130 R CB -0.144 30.166 30.300 0.016 0.000 0.858 130 R HN 0.221 nan 8.270 nan 0.000 0.435 131 I N 0.624 121.202 120.570 0.013 0.000 2.163 131 I HA -0.311 3.861 4.170 0.004 0.000 0.243 131 I C 2.254 178.370 176.117 -0.002 0.000 1.085 131 I CA 1.379 62.679 61.300 0.001 0.000 1.347 131 I CB -0.243 37.760 38.000 0.005 0.000 1.044 131 I HN 0.239 nan 8.210 nan 0.000 0.408 132 I N 0.766 121.343 120.570 0.012 0.000 2.226 132 I HA -0.278 3.894 4.170 0.004 0.000 0.245 132 I C 2.826 178.948 176.117 0.008 0.000 1.100 132 I CA 1.329 62.630 61.300 0.003 0.000 1.374 132 I CB -0.480 37.534 38.000 0.023 0.000 1.057 132 I HN 0.182 nan 8.210 nan 0.000 0.413 133 A N 1.036 123.870 122.820 0.024 0.000 1.902 133 A HA -0.180 4.142 4.320 0.004 0.000 0.217 133 A C 2.304 179.897 177.584 0.016 0.000 1.181 133 A CA 1.521 53.576 52.037 0.030 0.000 0.623 133 A CB -0.813 18.209 19.000 0.037 0.000 0.818 133 A HN 0.382 nan 8.150 nan 0.000 0.443 134 I N -0.394 120.178 120.570 0.003 0.000 2.226 134 I HA -0.248 3.924 4.170 0.004 0.000 0.245 134 I C 2.322 178.425 176.117 -0.024 0.000 1.100 134 I CA 1.087 62.380 61.300 -0.012 0.000 1.374 134 I CB -0.271 37.712 38.000 -0.028 0.000 1.057 134 I HN 0.302 nan 8.210 nan 0.000 0.413 135 L N -0.036 121.173 121.223 -0.025 0.000 2.109 135 L HA -0.179 4.163 4.340 0.004 0.000 0.207 135 L C 2.495 179.402 176.870 0.062 0.000 1.086 135 L CA 1.074 55.920 54.840 0.011 0.000 0.760 135 L CB -0.441 41.628 42.059 0.017 0.000 0.910 135 L HN 0.262 nan 8.230 nan 0.000 0.437 136 L N -0.213 120.993 121.223 -0.029 0.000 2.046 136 L HA -0.247 4.095 4.340 0.004 0.000 0.208 136 L C 2.225 178.903 176.870 -0.321 0.000 1.077 136 L CA 1.502 56.229 54.840 -0.187 0.000 0.747 136 L CB -0.490 41.506 42.059 -0.106 0.000 0.896 136 L HN 0.298 nan 8.230 nan 0.000 0.432 137 D N -0.080 120.279 120.400 -0.069 0.000 2.097 137 D HA -0.184 4.458 4.640 0.004 0.000 0.195 137 D C 2.169 178.506 176.300 0.062 0.000 0.989 137 D CA 1.351 55.370 54.000 0.031 0.000 0.827 137 D CB 0.132 40.966 40.800 0.056 0.000 0.966 137 D HN 0.247 nan 8.370 nan 0.000 0.456 138 A N -0.358 122.510 122.820 0.080 0.000 1.908 138 A HA -0.257 4.065 4.320 0.004 0.000 0.218 138 A C 2.273 180.046 177.584 0.314 0.000 1.181 138 A CA 1.832 53.967 52.037 0.164 0.000 0.627 138 A CB -1.159 17.885 19.000 0.073 0.000 0.818 138 A HN 0.554 nan 8.150 nan 0.000 0.445 139 H N -1.554 117.630 119.070 0.190 0.000 2.357 139 H HA -0.159 4.400 4.556 0.004 0.000 0.301 139 H C 1.967 177.380 175.328 0.141 0.000 1.082 139 H CA 1.709 57.810 56.048 0.089 0.000 1.342 139 H CB -0.062 29.657 29.762 -0.073 0.000 1.389 139 H HN 0.596 nan 8.280 nan 0.000 0.511 140 H N 0.753 119.873 119.070 0.083 0.000 2.421 140 H HA -0.043 4.515 4.556 0.004 0.000 0.298 140 H C 2.034 177.366 175.328 0.007 0.000 1.087 140 H CA 0.875 56.928 56.048 0.009 0.000 1.330 140 H CB 0.055 29.850 29.762 0.055 0.000 1.388 140 H HN 0.386 nan 8.280 nan 0.000 0.526 141 K N -0.019 120.472 120.400 0.152 0.000 2.365 141 K HA -0.004 4.319 4.320 0.004 0.000 0.197 141 K C 1.401 178.040 176.600 0.065 0.000 1.042 141 K CA 1.264 57.609 56.287 0.096 0.000 0.987 141 K CB 0.458 33.010 32.500 0.088 0.000 0.779 141 K HN 0.334 nan 8.250 nan 0.000 0.484 142 T N -3.149 111.446 114.554 0.069 0.000 3.040 142 T HA 0.080 4.432 4.350 0.004 0.000 0.266 142 T C -0.365 174.352 174.700 0.029 0.000 1.005 142 T CA -0.400 61.728 62.100 0.046 0.000 0.906 142 T CB -0.027 68.905 68.868 0.108 0.000 1.082 142 T HN 0.033 nan 8.240 nan 0.000 0.531 143 Y N 2.252 122.460 120.300 -0.153 0.000 2.349 143 Y HA 0.513 5.065 4.550 0.004 0.000 0.324 143 Y C -1.336 174.494 175.900 -0.117 0.000 1.005 143 Y CA -1.963 56.046 58.100 -0.152 0.000 1.240 143 Y CB 1.282 39.478 38.460 -0.440 0.000 1.117 143 Y HN 0.028 nan 8.280 nan 0.000 0.463 144 D N 8.498 128.770 120.400 -0.213 0.000 2.365 144 D HA 0.212 4.854 4.640 0.004 0.000 0.237 144 D C -1.827 174.192 176.300 -0.467 0.000 1.190 144 D CA -2.416 51.464 54.000 -0.201 0.000 0.867 144 D CB 1.539 42.268 40.800 -0.119 0.000 1.050 144 D HN 0.351 nan 8.370 nan 0.000 0.491 145 P HA -0.073 nan 4.420 nan 0.000 0.242 145 P C 0.829 177.689 177.300 -0.733 0.000 1.197 145 P CA 0.711 63.573 63.100 -0.396 0.000 0.765 145 P CB 0.087 31.754 31.700 -0.056 0.000 0.936 146 T N -5.860 108.332 114.554 -0.603 0.000 3.022 146 T HA 0.008 4.361 4.350 0.004 0.000 0.250 146 T C 0.707 175.171 174.700 -0.393 0.000 1.060 146 T CA -0.231 61.639 62.100 -0.383 0.000 1.013 146 T CB -1.089 67.673 68.868 -0.178 0.000 0.982 146 T HN 0.014 nan 8.240 nan 0.000 0.508 147 Y N 1.895 122.019 120.300 -0.294 0.000 3.825 147 Y HA -0.287 4.265 4.550 0.003 0.000 0.221 147 Y C 1.821 177.449 175.900 -0.454 0.000 1.195 147 Y CA 0.263 57.958 58.100 -0.675 0.000 1.699 147 Y CB -2.894 34.879 38.460 -1.145 0.000 1.531 147 Y HN 0.541 nan 8.280 nan 0.000 0.640 148 S N -1.681 113.935 115.700 -0.140 0.000 2.474 148 S HA -0.149 4.324 4.470 0.004 0.000 0.235 148 S C 1.314 175.882 174.600 -0.053 0.000 0.997 148 S CA 1.293 59.454 58.200 -0.065 0.000 0.949 148 S CB 0.110 63.283 63.200 -0.044 0.000 0.766 148 S HN 0.524 nan 8.310 nan 0.000 0.517 149 D N 0.437 120.812 120.400 -0.041 0.000 2.348 149 D HA 0.165 4.808 4.640 0.004 0.000 0.211 149 D C 0.967 176.939 176.300 -0.545 0.000 0.998 149 D CA 0.195 54.094 54.000 -0.168 0.000 0.873 149 D CB -0.317 40.425 40.800 -0.096 0.000 0.925 149 D HN 0.353 nan 8.370 nan 0.000 0.524 150 F N 1.386 120.782 119.950 -0.924 0.000 2.236 150 F HA -0.176 4.353 4.527 0.003 0.000 0.302 150 F C 2.494 177.677 175.800 -1.028 0.000 1.073 150 F CA 0.313 57.464 58.000 -1.416 0.000 1.336 150 F CB -1.290 37.050 39.000 -1.100 0.000 1.040 150 F HN 0.160 nan 8.300 nan 0.000 0.507 151 C N -1.067 118.056 119.300 -0.294 0.000 2.491 151 C HA -0.038 4.424 4.460 0.004 0.000 0.277 151 C C 2.039 176.984 174.990 -0.075 0.000 1.455 151 C CA 0.031 59.043 59.018 -0.010 0.000 1.758 151 C CB -1.715 26.084 27.740 0.099 0.000 1.745 151 C HN 0.492 nan 8.230 nan 0.000 0.558 152 Q N -0.092 119.553 119.800 -0.259 0.000 2.424 152 Q HA 0.251 4.594 4.340 0.004 0.000 0.204 152 Q C 0.312 176.341 176.000 0.050 0.000 0.933 152 Q CA 0.216 55.958 55.803 -0.102 0.000 0.929 152 Q CB 0.052 28.735 28.738 -0.090 0.000 1.037 152 Q HN 0.773 nan 8.270 nan 0.000 0.511 153 F N 1.156 121.064 119.950 -0.070 0.000 2.403 153 F HA 0.204 4.733 4.527 0.004 0.000 0.320 153 F C 1.026 176.858 175.800 0.055 0.000 1.176 153 F CA -1.131 56.813 58.000 -0.092 0.000 1.206 153 F CB 0.512 39.336 39.000 -0.295 0.000 1.235 153 F HN -0.156 nan 8.300 nan 0.000 0.565 154 R N 2.104 122.762 120.500 0.263 0.000 2.623 154 R HA 0.077 4.419 4.340 0.004 0.000 0.271 154 R C -2.282 174.224 176.300 0.343 0.000 1.043 154 R CA -1.311 54.918 56.100 0.215 0.000 1.083 154 R CB -0.158 30.222 30.300 0.134 0.000 0.974 154 R HN 0.245 nan 8.270 nan 0.000 0.436 155 P HA 0.027 nan 4.420 nan 0.000 0.268 155 P C -2.504 174.873 177.300 0.129 0.000 1.205 155 P CA -1.111 62.112 63.100 0.205 0.000 0.771 155 P CB 0.276 32.049 31.700 0.121 0.000 0.858 156 P HA 0.131 nan 4.420 nan 0.000 0.276 156 P C -0.734 176.567 177.300 0.003 0.000 1.230 156 P CA -0.051 62.991 63.100 -0.097 0.000 0.776 156 P CB 0.760 32.276 31.700 -0.305 0.000 0.888 157 V N 5.359 125.298 119.914 0.042 0.000 2.444 157 V HA 0.378 4.500 4.120 0.004 0.000 0.294 157 V C 0.469 176.587 176.094 0.041 0.000 1.022 157 V CA -0.599 61.722 62.300 0.036 0.000 0.850 157 V CB 1.687 33.534 31.823 0.041 0.000 0.992 157 V HN 0.457 nan 8.190 nan 0.000 0.426 158 R N 3.459 123.977 120.500 0.030 0.000 2.312 158 R HA 0.547 4.890 4.340 0.004 0.000 0.310 158 R C -0.354 175.962 176.300 0.027 0.000 1.064 158 R CA -0.450 55.671 56.100 0.036 0.000 0.983 158 R CB 1.773 32.094 30.300 0.035 0.000 1.139 158 R HN 0.689 nan 8.270 nan 0.000 0.536 159 V N -0.190 119.741 119.914 0.028 0.000 3.214 159 V HA 0.281 4.403 4.120 0.004 0.000 0.306 159 V C 0.310 176.417 176.094 0.022 0.000 1.078 159 V CA -1.063 61.250 62.300 0.022 0.000 1.077 159 V CB 0.953 32.788 31.823 0.020 0.000 1.121 159 V HN 0.538 nan 8.190 nan 0.000 0.468 160 N N 2.158 120.868 118.700 0.017 0.000 2.442 160 N HA 0.264 5.007 4.740 0.004 0.000 0.265 160 N C -0.605 174.916 175.510 0.018 0.000 1.138 160 N CA 0.336 53.396 53.050 0.017 0.000 0.956 160 N CB 0.900 39.395 38.487 0.013 0.000 1.067 160 N HN 0.992 nan 8.380 nan 0.000 0.474 161 D N 0.426 120.839 120.400 0.022 0.000 3.407 161 D HA 0.182 4.824 4.640 0.004 0.000 0.291 161 D C 1.091 177.406 176.300 0.025 0.000 1.309 161 D CA -0.459 53.554 54.000 0.023 0.000 0.747 161 D CB -0.336 40.479 40.800 0.026 0.000 1.343 161 D HN 0.516 nan 8.370 nan 0.000 0.631 162 G N -0.243 108.570 108.800 0.022 0.000 2.470 162 G HA2 -0.082 3.880 3.960 0.004 0.000 0.220 162 G HA3 -0.082 3.880 3.960 0.004 0.000 0.220 162 G C 1.351 176.264 174.900 0.022 0.000 1.121 162 G CA 0.576 45.690 45.100 0.022 0.000 0.766 162 G HN 0.424 nan 8.290 nan 0.000 0.553 163 G N -0.191 108.621 108.800 0.020 0.000 2.813 163 G HA2 0.409 4.371 3.960 0.004 0.000 0.209 163 G HA3 0.409 4.371 3.960 0.004 0.000 0.209 163 G C 1.072 175.985 174.900 0.022 0.000 1.150 163 G CA 0.576 45.688 45.100 0.019 0.000 0.785 163 G HN 1.152 nan 8.290 nan 0.000 0.535 217 V N 4.570 124.489 119.914 0.008 0.000 2.343 217 V HA -0.124 3.999 4.120 0.004 0.000 0.247 217 V C 2.657 178.749 176.094 -0.002 0.000 1.051 217 V CA 2.689 64.990 62.300 0.002 0.000 1.036 217 V CB -1.084 30.740 31.823 0.002 0.000 0.654 217 V HN 0.937 nan 8.190 nan 0.000 0.451 218 T N 0.557 115.111 114.554 0.000 0.000 2.684 218 T HA -0.207 4.146 4.350 0.004 0.000 0.267 218 T C 1.897 176.596 174.700 -0.002 0.000 1.036 218 T CA 1.986 64.085 62.100 -0.002 0.000 1.148 218 T CB -0.363 68.505 68.868 0.000 0.000 0.863 218 T HN 0.322 nan 8.240 nan 0.000 0.436 219 L N 1.346 122.570 121.223 0.001 0.000 2.046 219 L HA -0.026 4.317 4.340 0.004 0.000 0.208 219 L C 2.262 179.133 176.870 0.001 0.000 1.077 219 L CA 1.804 56.646 54.840 0.003 0.000 0.747 219 L CB -0.727 41.336 42.059 0.007 0.000 0.896 219 L HN 0.257 nan 8.230 nan 0.000 0.432 220 E N -0.448 119.752 120.200 0.001 0.000 2.085 220 E HA -0.241 4.111 4.350 0.004 0.000 0.194 220 E C 2.254 178.845 176.600 -0.016 0.000 0.994 220 E CA 1.733 58.132 56.400 -0.003 0.000 0.801 220 E CB -0.322 29.378 29.700 -0.001 0.000 0.743 220 E HN 0.508 nan 8.360 nan 0.000 0.453 221 L N 0.872 122.082 121.223 -0.022 0.000 2.156 221 L HA -0.133 4.209 4.340 0.004 0.000 0.208 221 L C 2.604 179.461 176.870 -0.022 0.000 1.095 221 L CA 1.139 55.960 54.840 -0.032 0.000 0.770 221 L CB -0.373 41.668 42.059 -0.030 0.000 0.914 221 L HN 0.203 nan 8.230 nan 0.000 0.439 222 S N -1.231 114.461 115.700 -0.013 0.000 2.428 222 S HA -0.146 4.326 4.470 0.004 0.000 0.230 222 S C 1.744 176.341 174.600 -0.006 0.000 1.014 222 S CA 0.674 58.869 58.200 -0.008 0.000 0.957 222 S CB -0.025 63.173 63.200 -0.004 0.000 0.784 222 S HN 0.513 nan 8.310 nan 0.000 0.499 223 Q N 0.171 119.968 119.800 -0.005 0.000 2.462 223 Q HA 0.431 4.773 4.340 0.004 0.000 0.224 223 Q C 0.246 176.245 176.000 -0.001 0.000 0.911 223 Q CA 0.091 55.895 55.803 0.001 0.000 0.925 223 Q CB 0.074 28.816 28.738 0.007 0.000 1.063 223 Q HN 0.380 nan 8.270 nan 0.000 0.572 224 L N 2.602 123.821 121.223 -0.007 0.000 3.833 224 L HA -0.287 4.055 4.340 0.004 0.000 0.447 224 L C 1.426 178.301 176.870 0.010 0.000 1.213 224 L CA 0.137 54.971 54.840 -0.011 0.000 0.801 224 L CB -1.729 40.313 42.059 -0.028 0.000 1.676 224 L HN 0.322 nan 8.230 nan 0.000 0.883 225 S N -1.113 114.600 115.700 0.021 0.000 2.383 225 S HA -0.148 4.324 4.470 0.004 0.000 0.229 225 S C 1.527 176.160 174.600 0.055 0.000 1.030 225 S CA 1.375 59.596 58.200 0.035 0.000 1.002 225 S CB -0.024 63.197 63.200 0.035 0.000 0.829 225 S HN 0.540 nan 8.310 nan 0.000 0.467 226 M N 0.396 120.033 119.600 0.062 0.000 2.495 226 M HA 0.362 4.845 4.480 0.004 0.000 0.237 226 M C 1.639 177.989 176.300 0.082 0.000 1.131 226 M CA 0.100 55.457 55.300 0.096 0.000 1.032 226 M CB -0.633 32.031 32.600 0.107 0.000 1.513 226 M HN 0.377 nan 8.290 nan 0.000 0.488 227 L N 1.819 123.067 121.223 0.042 0.000 2.017 227 L HA -0.040 4.303 4.340 0.004 0.000 0.208 227 L C -0.853 176.025 176.870 0.013 0.000 1.073 227 L CA 2.330 57.178 54.840 0.014 0.000 0.745 227 L CB -1.715 40.337 42.059 -0.012 0.000 0.894 227 L HN 0.068 nan 8.230 nan 0.000 0.432 228 P HA -0.193 nan 4.420 nan 0.000 0.215 228 P C 1.239 178.549 177.300 0.018 0.000 1.157 228 P CA 1.714 64.831 63.100 0.028 0.000 0.868 228 P CB -0.086 31.647 31.700 0.055 0.000 0.788 229 H N -0.561 118.505 119.070 -0.007 0.000 2.326 229 H HA -0.030 4.528 4.556 0.003 0.000 0.301 229 H C 1.803 177.045 175.328 -0.143 0.000 1.081 229 H CA 1.479 57.523 56.048 -0.006 0.000 1.334 229 H CB -0.915 28.907 29.762 0.101 0.000 1.385 229 H HN -0.055 nan 8.280 nan 0.000 0.504 230 L N -0.363 120.775 121.223 -0.142 0.000 2.141 230 L HA -0.071 4.272 4.340 0.004 0.000 0.209 230 L C 2.764 179.451 176.870 -0.305 0.000 1.094 230 L CA 0.792 55.456 54.840 -0.293 0.000 0.763 230 L CB -0.606 41.352 42.059 -0.168 0.000 0.908 230 L HN 0.425 nan 8.230 nan 0.000 0.437 231 A N -0.020 122.681 122.820 -0.197 0.000 1.902 231 A HA -0.216 4.106 4.320 0.004 0.000 0.217 231 A C 1.905 179.323 177.584 -0.278 0.000 1.181 231 A CA 1.876 53.822 52.037 -0.151 0.000 0.623 231 A CB -0.415 18.547 19.000 -0.063 0.000 0.818 231 A HN 0.314 nan 8.150 nan 0.000 0.443 232 D N -0.495 119.657 120.400 -0.414 0.000 2.117 232 D HA -0.110 4.533 4.640 0.004 0.000 0.198 232 D C 1.853 177.479 176.300 -1.124 0.000 0.982 232 D CA 1.195 54.809 54.000 -0.643 0.000 0.828 232 D CB -0.376 40.046 40.800 -0.629 0.000 0.967 232 D HN 0.350 nan 8.370 nan 0.000 0.464 233 L N 0.505 120.976 121.223 -1.253 0.000 2.046 233 L HA -0.125 4.218 4.340 0.004 0.000 0.208 233 L C 2.117 178.644 176.870 -0.571 0.000 1.077 233 L CA 1.381 55.502 54.840 -1.198 0.000 0.747 233 L CB -0.461 41.056 42.059 -0.904 0.000 0.896 233 L HN -0.124 nan 8.230 nan 0.000 0.432 234 V N -1.197 118.474 119.914 -0.405 0.000 2.358 234 V HA -0.226 3.896 4.120 0.004 0.000 0.246 234 V C 2.731 178.739 176.094 -0.143 0.000 1.047 234 V CA 1.703 63.880 62.300 -0.205 0.000 1.035 234 V CB -0.490 31.259 31.823 -0.122 0.000 0.658 234 V HN 0.607 nan 8.190 nan 0.000 0.452 235 S N -1.081 114.510 115.700 -0.182 0.000 2.356 235 S HA -0.266 4.206 4.470 0.004 0.000 0.223 235 S C 2.010 176.549 174.600 -0.101 0.000 1.032 235 S CA 2.051 60.173 58.200 -0.130 0.000 1.005 235 S CB -0.444 62.673 63.200 -0.138 0.000 0.867 235 S HN 0.696 nan 8.310 nan 0.000 0.449 236 Y N 1.903 122.020 120.300 -0.306 0.000 2.165 236 Y HA -0.124 4.428 4.550 0.004 0.000 0.286 236 Y C 2.488 178.319 175.900 -0.115 0.000 1.155 236 Y CA 2.033 60.015 58.100 -0.196 0.000 1.164 236 Y CB -0.665 37.641 38.460 -0.255 0.000 0.978 236 Y HN 0.272 nan 8.280 nan 0.000 0.513 237 S N 0.672 116.387 115.700 0.026 0.000 2.382 237 S HA -0.169 4.304 4.470 0.004 0.000 0.228 237 S C 1.980 176.531 174.600 -0.080 0.000 1.027 237 S CA 1.586 59.776 58.200 -0.016 0.000 0.991 237 S CB -0.468 62.746 63.200 0.024 0.000 0.823 237 S HN 0.511 nan 8.310 nan 0.000 0.469 238 I N 1.663 122.180 120.570 -0.089 0.000 2.286 238 I HA -0.249 3.923 4.170 0.004 0.000 0.248 238 I C 2.655 178.708 176.117 -0.106 0.000 1.115 238 I CA 1.205 62.447 61.300 -0.098 0.000 1.392 238 I CB -0.414 37.509 38.000 -0.128 0.000 1.065 238 I HN 0.357 nan 8.210 nan 0.000 0.418 239 Q N 0.513 120.233 119.800 -0.135 0.000 2.084 239 Q HA -0.195 4.147 4.340 0.004 0.000 0.202 239 Q C 2.185 178.100 176.000 -0.143 0.000 0.978 239 Q CA 1.122 56.843 55.803 -0.137 0.000 0.844 239 Q CB -0.033 28.609 28.738 -0.160 0.000 0.898 239 Q HN 0.355 nan 8.270 nan 0.000 0.426 240 K N 0.199 120.479 120.400 -0.200 0.000 2.097 240 K HA -0.061 4.261 4.320 0.004 0.000 0.205 240 K C 2.091 178.681 176.600 -0.018 0.000 1.050 240 K CA 0.726 56.929 56.287 -0.141 0.000 0.938 240 K CB -0.480 31.904 32.500 -0.193 0.000 0.718 240 K HN 0.083 nan 8.250 nan 0.000 0.442 241 V N 1.794 121.697 119.914 -0.019 0.000 2.427 241 V HA -0.194 3.929 4.120 0.004 0.000 0.248 241 V C 2.315 178.426 176.094 0.029 0.000 1.051 241 V CA 1.302 63.623 62.300 0.035 0.000 1.048 241 V CB -0.392 31.429 31.823 -0.004 0.000 0.666 241 V HN 0.175 nan 8.190 nan 0.000 0.456 242 I N 0.667 121.222 120.570 -0.025 0.000 2.226 242 I HA -0.174 3.998 4.170 0.004 0.000 0.245 242 I C 2.581 178.673 176.117 -0.041 0.000 1.100 242 I CA 1.748 63.024 61.300 -0.041 0.000 1.374 242 I CB -0.873 37.106 38.000 -0.036 0.000 1.057 242 I HN 0.405 nan 8.210 nan 0.000 0.413 243 G N 0.462 109.253 108.800 -0.014 0.000 2.422 243 G HA2 -0.305 3.657 3.960 0.004 0.000 0.218 243 G HA3 -0.305 3.657 3.960 0.004 0.000 0.218 243 G C 1.590 176.497 174.900 0.012 0.000 1.146 243 G CA 0.479 45.577 45.100 -0.003 0.000 0.769 243 G HN 0.334 nan 8.290 nan 0.000 0.547 244 F N 2.451 122.344 119.950 -0.095 0.000 2.102 244 F HA 0.103 4.632 4.527 0.004 0.000 0.298 244 F C 2.777 178.462 175.800 -0.192 0.000 1.105 244 F CA 1.340 59.283 58.000 -0.094 0.000 1.239 244 F CB -0.450 38.520 39.000 -0.050 0.000 0.991 244 F HN 0.219 nan 8.300 nan 0.000 0.474 245 A N 0.472 123.096 122.820 -0.327 0.000 1.908 245 A HA -0.248 4.074 4.320 0.004 0.000 0.218 245 A C 2.206 179.256 177.584 -0.890 0.000 1.181 245 A CA 2.006 53.573 52.037 -0.784 0.000 0.627 245 A CB -0.807 17.682 19.000 -0.851 0.000 0.818 245 A HN 0.507 nan 8.150 nan 0.000 0.445 246 K N -0.997 119.147 120.400 -0.425 0.000 2.280 246 K HA -0.002 4.320 4.320 0.004 0.000 0.202 246 K C 1.491 178.029 176.600 -0.104 0.000 1.047 246 K CA 1.347 57.572 56.287 -0.104 0.000 0.942 246 K CB -0.196 32.301 32.500 -0.006 0.000 0.739 246 K HN 0.534 nan 8.250 nan 0.000 0.457 247 M N 0.568 120.024 119.600 -0.240 0.000 2.428 247 M HA 0.135 4.617 4.480 0.004 0.000 0.239 247 M C 0.047 176.192 176.300 -0.257 0.000 1.121 247 M CA 0.100 55.279 55.300 -0.203 0.000 1.019 247 M CB 0.354 32.841 32.600 -0.188 0.000 1.485 247 M HN -0.017 nan 8.290 nan 0.000 0.484 248 I N 2.535 122.898 120.570 -0.345 0.000 2.517 248 I HA 0.093 4.266 4.170 0.004 0.000 0.285 248 I C -2.026 174.045 176.117 -0.076 0.000 1.106 248 I CA -1.828 59.306 61.300 -0.276 0.000 1.402 248 I CB 0.229 38.041 38.000 -0.314 0.000 1.399 248 I HN -0.222 nan 8.210 nan 0.000 0.535 249 P HA -0.006 nan 4.420 nan 0.000 0.258 249 P C 0.813 178.126 177.300 0.021 0.000 1.187 249 P CA 0.845 63.937 63.100 -0.014 0.000 0.767 249 P CB 0.477 32.166 31.700 -0.019 0.000 0.770 250 G N 2.910 111.731 108.800 0.035 0.000 2.254 250 G HA2 -0.367 3.595 3.960 0.004 0.000 0.225 250 G HA3 -0.367 3.595 3.960 0.004 0.000 0.225 250 G C 0.887 175.821 174.900 0.057 0.000 1.003 250 G CA 0.085 45.206 45.100 0.034 0.000 0.622 250 G HN 0.470 nan 8.290 nan 0.000 0.507 251 F N 2.112 122.026 119.950 -0.060 0.000 2.126 251 F HA 0.051 4.580 4.527 0.004 0.000 0.299 251 F C 2.697 178.468 175.800 -0.048 0.000 1.096 251 F CA 2.354 60.319 58.000 -0.059 0.000 1.255 251 F CB -0.118 38.833 39.000 -0.083 0.000 0.997 251 F HN 0.194 nan 8.300 nan 0.000 0.479 252 R N -0.001 120.534 120.500 0.059 0.000 2.285 252 R HA -0.115 4.227 4.340 0.004 0.000 0.213 252 R C 1.302 177.553 176.300 -0.082 0.000 1.068 252 R CA 1.074 57.161 56.100 -0.021 0.000 1.004 252 R CB -0.420 29.898 30.300 0.030 0.000 0.873 252 R HN 0.354 nan 8.270 nan 0.000 0.467 253 D N 0.535 120.886 120.400 -0.083 0.000 2.323 253 D HA 0.014 4.656 4.640 0.004 0.000 0.209 253 D C 0.761 176.991 176.300 -0.115 0.000 0.973 253 D CA 0.534 54.487 54.000 -0.078 0.000 0.874 253 D CB 0.221 40.992 40.800 -0.049 0.000 0.930 253 D HN 0.140 nan 8.370 nan 0.000 0.521 254 L N 1.112 122.219 121.223 -0.194 0.000 2.466 254 L HA 0.120 4.462 4.340 0.004 0.000 0.257 254 L C 1.260 178.013 176.870 -0.195 0.000 1.189 254 L CA -0.441 54.269 54.840 -0.217 0.000 0.813 254 L CB 0.471 42.322 42.059 -0.346 0.000 1.118 254 L HN -0.041 nan 8.230 nan 0.000 0.471 255 T N -2.525 111.938 114.554 -0.152 0.000 2.856 255 T HA 0.031 4.383 4.350 0.004 0.000 0.306 255 T C 1.226 175.841 174.700 -0.142 0.000 1.062 255 T CA -0.222 61.807 62.100 -0.118 0.000 1.083 255 T CB 1.094 69.910 68.868 -0.086 0.000 0.984 255 T HN 0.757 nan 8.240 nan 0.000 0.542 256 S N -0.005 115.633 115.700 -0.104 0.000 2.399 256 S HA -0.188 4.284 4.470 0.004 0.000 0.231 256 S C 1.822 176.372 174.600 -0.084 0.000 1.022 256 S CA 1.132 59.276 58.200 -0.094 0.000 0.983 256 S CB -0.729 62.437 63.200 -0.057 0.000 0.803 256 S HN 0.882 nan 8.310 nan 0.000 0.480 257 E N 1.261 121.418 120.200 -0.072 0.000 2.051 257 E HA -0.220 4.132 4.350 0.004 0.000 0.192 257 E C 1.360 177.920 176.600 -0.067 0.000 0.991 257 E CA 1.626 57.991 56.400 -0.058 0.000 0.799 257 E CB -0.219 29.452 29.700 -0.048 0.000 0.748 257 E HN 0.482 nan 8.360 nan 0.000 0.449 258 D N 0.081 120.425 120.400 -0.094 0.000 2.149 258 D HA -0.123 4.519 4.640 0.004 0.000 0.201 258 D C 2.037 178.258 176.300 -0.131 0.000 0.972 258 D CA 0.816 54.755 54.000 -0.103 0.000 0.835 258 D CB -0.125 40.602 40.800 -0.122 0.000 0.966 258 D HN 0.321 nan 8.370 nan 0.000 0.476 259 Q N -0.022 119.650 119.800 -0.214 0.000 2.061 259 Q HA -0.126 4.216 4.340 0.004 0.000 0.204 259 Q C 2.135 178.147 176.000 0.020 0.000 0.984 259 Q CA 0.791 56.444 55.803 -0.251 0.000 0.846 259 Q CB 0.065 28.605 28.738 -0.330 0.000 0.902 259 Q HN 0.296 nan 8.270 nan 0.000 0.421 260 I N 0.229 120.793 120.570 -0.010 0.000 2.226 260 I HA -0.196 3.977 4.170 0.004 0.000 0.245 260 I C 2.371 178.490 176.117 0.002 0.000 1.100 260 I CA 1.009 62.313 61.300 0.007 0.000 1.374 260 I CB -1.209 36.780 38.000 -0.018 0.000 1.057 260 I HN 0.054 nan 8.210 nan 0.000 0.413 261 V N 1.209 121.117 119.914 -0.009 0.000 2.287 261 V HA -0.261 3.862 4.120 0.004 0.000 0.248 261 V C 2.648 178.750 176.094 0.013 0.000 1.053 261 V CA 1.570 63.865 62.300 -0.007 0.000 1.027 261 V CB -0.527 31.287 31.823 -0.014 0.000 0.646 261 V HN 0.323 nan 8.190 nan 0.000 0.447 262 L N -0.985 120.264 121.223 0.044 0.000 2.046 262 L HA -0.177 4.165 4.340 0.004 0.000 0.208 262 L C 2.400 179.321 176.870 0.085 0.000 1.077 262 L CA 1.447 56.339 54.840 0.086 0.000 0.747 262 L CB -0.535 41.627 42.059 0.171 0.000 0.896 262 L HN 0.296 nan 8.230 nan 0.000 0.432 263 L N -0.404 120.880 121.223 0.102 0.000 2.027 263 L HA -0.206 4.136 4.340 0.004 0.000 0.206 263 L C 2.683 179.534 176.870 -0.031 0.000 1.074 263 L CA 1.401 56.268 54.840 0.045 0.000 0.745 263 L CB -0.433 41.661 42.059 0.059 0.000 0.898 263 L HN 0.185 nan 8.230 nan 0.000 0.433 264 K N -0.157 120.214 120.400 -0.049 0.000 2.057 264 K HA -0.138 4.184 4.320 0.004 0.000 0.207 264 K C 2.325 178.878 176.600 -0.078 0.000 1.049 264 K CA 1.739 57.960 56.287 -0.110 0.000 0.931 264 K CB -0.159 32.281 32.500 -0.100 0.000 0.714 264 K HN 0.387 nan 8.250 nan 0.000 0.440 265 S N 0.389 116.073 115.700 -0.027 0.000 2.428 265 S HA -0.086 4.386 4.470 0.004 0.000 0.230 265 S C 1.994 176.596 174.600 0.003 0.000 1.014 265 S CA 1.250 59.448 58.200 -0.003 0.000 0.957 265 S CB -0.066 63.138 63.200 0.006 0.000 0.784 265 S HN 0.272 nan 8.310 nan 0.000 0.499 266 S N 1.179 116.878 115.700 -0.002 0.000 2.503 266 S HA 0.506 4.978 4.470 0.004 0.000 0.215 266 S C 1.975 176.566 174.600 -0.016 0.000 1.003 266 S CA 0.310 58.507 58.200 -0.005 0.000 0.910 266 S CB -0.359 62.846 63.200 0.008 0.000 0.790 266 S HN 0.661 nan 8.310 nan 0.000 0.514 267 A N 2.702 125.503 122.820 -0.031 0.000 1.894 267 A HA -0.192 4.130 4.320 0.004 0.000 0.220 267 A C 2.101 179.683 177.584 -0.003 0.000 1.237 267 A CA 2.144 54.155 52.037 -0.044 0.000 0.660 267 A CB -1.200 17.713 19.000 -0.145 0.000 0.835 267 A HN 0.595 nan 8.150 nan 0.000 0.461 268 I N -0.048 120.554 120.570 0.053 0.000 2.286 268 I HA -0.190 3.982 4.170 0.004 0.000 0.248 268 I C 2.190 178.231 176.117 -0.127 0.000 1.115 268 I CA 1.961 63.223 61.300 -0.063 0.000 1.392 268 I CB -0.426 37.437 38.000 -0.230 0.000 1.065 268 I HN 0.506 nan 8.210 nan 0.000 0.418 269 E N -0.561 119.582 120.200 -0.094 0.000 2.072 269 E HA -0.164 4.188 4.350 0.004 0.000 0.191 269 E C 2.243 178.798 176.600 -0.074 0.000 0.985 269 E CA 1.564 57.896 56.400 -0.113 0.000 0.801 269 E CB -0.133 29.514 29.700 -0.089 0.000 0.750 269 E HN 0.365 nan 8.360 nan 0.000 0.452 270 V N 1.354 121.241 119.914 -0.045 0.000 2.515 270 V HA -0.215 3.907 4.120 0.004 0.000 0.250 270 V C 2.169 178.258 176.094 -0.008 0.000 1.058 270 V CA 1.245 63.525 62.300 -0.032 0.000 1.064 270 V CB -0.335 31.471 31.823 -0.029 0.000 0.675 270 V HN 0.263 nan 8.190 nan 0.000 0.461 271 I N -0.639 119.921 120.570 -0.018 0.000 2.252 271 I HA -0.282 3.890 4.170 0.004 0.000 0.245 271 I C 2.507 178.639 176.117 0.024 0.000 1.102 271 I CA 1.752 63.053 61.300 0.001 0.000 1.385 271 I CB -0.219 37.748 38.000 -0.054 0.000 1.064 271 I HN 0.272 nan 8.210 nan 0.000 0.414 272 M N -0.074 119.511 119.600 -0.025 0.000 2.117 272 M HA -0.228 4.254 4.480 0.004 0.000 0.262 272 M C 2.345 178.767 176.300 0.203 0.000 1.065 272 M CA 1.852 57.169 55.300 0.028 0.000 1.114 272 M CB -0.355 32.168 32.600 -0.128 0.000 1.361 272 M HN 0.246 nan 8.290 nan 0.000 0.408 273 L N 0.057 121.379 121.223 0.164 0.000 2.005 273 L HA -0.209 4.133 4.340 0.004 0.000 0.207 273 L C 2.812 179.845 176.870 0.272 0.000 1.072 273 L CA 1.464 56.447 54.840 0.239 0.000 0.744 273 L CB -0.683 41.429 42.059 0.089 0.000 0.895 273 L HN 0.370 nan 8.230 nan 0.000 0.433 274 R N 0.118 120.739 120.500 0.201 0.000 2.148 274 R HA -0.124 4.219 4.340 0.004 0.000 0.227 274 R C 2.151 178.716 176.300 0.442 0.000 1.103 274 R CA 1.553 57.839 56.100 0.311 0.000 0.983 274 R CB -0.745 29.730 30.300 0.291 0.000 0.874 274 R HN 0.396 nan 8.270 nan 0.000 0.451 275 S N 0.484 116.427 115.700 0.406 0.000 2.507 275 S HA -0.143 4.329 4.470 0.004 0.000 0.235 275 S C 1.681 176.654 174.600 0.622 0.000 0.988 275 S CA 0.902 59.404 58.200 0.504 0.000 0.944 275 S CB -0.593 62.801 63.200 0.323 0.000 0.762 275 S HN 0.523 nan 8.310 nan 0.000 0.526 276 N N 1.505 120.477 118.700 0.453 0.000 2.364 276 N HA -0.180 4.562 4.740 0.004 0.000 0.183 276 N C 1.764 177.434 175.510 0.267 0.000 1.022 276 N CA 1.238 54.484 53.050 0.326 0.000 0.883 276 N CB -0.197 38.401 38.487 0.185 0.000 0.965 276 N HN 0.750 nan 8.380 nan 0.000 0.438 277 E N 0.126 120.463 120.200 0.228 0.000 2.204 277 E HA -0.097 4.255 4.350 0.004 0.000 0.194 277 E C 1.501 178.297 176.600 0.328 0.000 0.989 277 E CA 1.206 57.692 56.400 0.143 0.000 0.824 277 E CB 0.102 29.765 29.700 -0.062 0.000 0.756 277 E HN 0.406 nan 8.360 nan 0.000 0.477 278 S N -0.762 115.229 115.700 0.486 0.000 2.524 278 S HA 0.074 4.546 4.470 0.004 0.000 0.215 278 S C 0.340 175.143 174.600 0.337 0.000 0.986 278 S CA -0.725 57.731 58.200 0.427 0.000 0.911 278 S CB -0.116 63.310 63.200 0.377 0.000 0.805 278 S HN 0.207 nan 8.310 nan 0.000 0.501 279 F N 3.130 123.174 119.950 0.157 0.000 2.471 279 F HA 0.530 5.059 4.527 0.004 0.000 0.353 279 F C 0.281 176.012 175.800 -0.114 0.000 1.113 279 F CA 0.287 58.183 58.000 -0.174 0.000 1.262 279 F CB 1.243 40.036 39.000 -0.344 0.000 1.146 279 F HN 0.055 nan 8.300 nan 0.000 0.578 280 T N 6.913 120.942 114.554 -0.874 0.000 2.881 280 T HA 0.300 4.652 4.350 0.004 0.000 0.290 280 T C 0.607 174.853 174.700 -0.756 0.000 1.000 280 T CA -0.721 61.048 62.100 -0.552 0.000 0.978 280 T CB 1.075 69.760 68.868 -0.305 0.000 0.997 280 T HN 0.771 nan 8.240 nan 0.000 0.443 281 M N 2.613 121.988 119.600 -0.375 0.000 2.659 281 M HA 0.061 4.544 4.480 0.004 0.000 0.243 281 M C 1.043 177.230 176.300 -0.188 0.000 1.111 281 M CA 0.370 55.526 55.300 -0.240 0.000 1.070 281 M CB 0.025 32.592 32.600 -0.054 0.000 1.525 281 M HN 0.618 nan 8.290 nan 0.000 0.517 282 D N 1.709 121.992 120.400 -0.195 0.000 2.123 282 D HA -0.155 4.487 4.640 0.004 0.000 0.196 282 D C 0.979 177.199 176.300 -0.133 0.000 0.992 282 D CA 1.523 55.444 54.000 -0.133 0.000 0.833 282 D CB -0.070 40.660 40.800 -0.117 0.000 0.954 282 D HN 0.541 nan 8.370 nan 0.000 0.455 283 D N -1.577 118.710 120.400 -0.188 0.000 2.602 283 D HA -0.013 4.630 4.640 0.004 0.000 0.265 283 D C 0.108 176.293 176.300 -0.192 0.000 1.454 283 D CA -0.183 53.729 54.000 -0.148 0.000 0.795 283 D CB 0.036 40.770 40.800 -0.110 0.000 1.140 283 D HN -0.185 nan 8.370 nan 0.000 0.486 284 M N 0.708 120.107 119.600 -0.336 0.000 2.298 284 M HA -0.162 4.320 4.480 0.004 0.000 0.196 284 M C -0.499 175.547 176.300 -0.423 0.000 0.531 284 M CA 0.686 55.746 55.300 -0.400 0.000 0.459 284 M CB -3.037 29.530 32.600 -0.055 0.000 1.279 284 M HN 0.496 nan 8.290 nan 0.000 0.915 285 S N -1.797 113.493 115.700 -0.683 0.000 2.685 285 S HA 0.823 5.296 4.470 0.004 0.000 0.282 285 S C -1.016 173.363 174.600 -0.369 0.000 1.159 285 S CA -0.924 57.092 58.200 -0.306 0.000 0.833 285 S CB 2.387 65.536 63.200 -0.084 0.000 1.151 285 S HN 0.482 nan 8.310 nan 0.000 0.485 286 W N 1.762 123.140 121.300 0.130 0.000 2.278 286 W HA 0.396 5.059 4.660 0.004 0.000 0.317 286 W C -0.693 175.852 176.519 0.044 0.000 1.030 286 W CA -0.470 56.998 57.345 0.204 0.000 1.334 286 W CB 1.453 31.164 29.460 0.418 0.000 1.215 286 W HN 0.570 nan 8.180 nan 0.000 0.405 287 T N 3.000 117.621 114.554 0.111 0.000 2.753 287 T HA 0.195 4.548 4.350 0.004 0.000 0.297 287 T C 0.093 174.728 174.700 -0.107 0.000 0.981 287 T CA -0.136 61.949 62.100 -0.024 0.000 0.956 287 T CB 0.624 69.464 68.868 -0.047 0.000 0.936 287 T HN 0.333 nan 8.240 nan 0.000 0.463 288 C N 4.158 123.326 119.300 -0.220 0.000 2.641 288 C HA 0.740 5.202 4.460 0.004 0.000 0.294 288 C C 1.569 176.467 174.990 -0.153 0.000 1.496 288 C CA -0.389 58.295 59.018 -0.558 0.000 1.672 288 C CB -1.777 25.501 27.740 -0.769 0.000 2.763 288 C HN 1.286 nan 8.230 nan 0.000 0.545 289 G N 2.859 111.660 108.800 0.002 0.000 2.715 289 G HA2 -0.165 3.797 3.960 0.004 0.000 0.221 289 G HA3 -0.165 3.797 3.960 0.004 0.000 0.221 289 G C -0.292 174.602 174.900 -0.009 0.000 1.204 289 G CA -0.110 45.026 45.100 0.059 0.000 1.063 289 G HN 0.657 nan 8.290 nan 0.000 0.586 290 N N 1.336 120.011 118.700 -0.042 0.000 2.340 290 N HA 0.301 5.043 4.740 0.004 0.000 0.236 290 N C 1.232 176.625 175.510 -0.195 0.000 1.296 290 N CA 0.743 53.709 53.050 -0.140 0.000 0.896 290 N CB 0.304 38.660 38.487 -0.218 0.000 1.127 290 N HN 0.629 nan 8.380 nan 0.000 0.442 291 Q N -0.152 119.541 119.800 -0.179 0.000 2.297 291 Q HA -0.150 4.193 4.340 0.004 0.000 0.208 291 Q C 0.454 176.319 176.000 -0.226 0.000 0.981 291 Q CA 1.315 57.019 55.803 -0.166 0.000 0.876 291 Q CB -0.403 28.262 28.738 -0.123 0.000 0.921 291 Q HN 0.679 nan 8.270 nan 0.000 0.446 292 D N -0.345 119.842 120.400 -0.355 0.000 2.219 292 D HA -0.114 4.529 4.640 0.004 0.000 0.205 292 D C 0.496 176.570 176.300 -0.376 0.000 0.970 292 D CA 0.920 54.663 54.000 -0.429 0.000 0.851 292 D CB -0.093 40.315 40.800 -0.653 0.000 0.943 292 D HN 0.463 nan 8.370 nan 0.000 0.488 293 Y N 0.067 120.252 120.300 -0.192 0.000 2.801 293 Y HA 0.225 4.777 4.550 0.003 0.000 0.318 293 Y C 0.586 176.055 175.900 -0.719 0.000 1.073 293 Y CA -0.741 57.151 58.100 -0.347 0.000 1.360 293 Y CB 0.309 38.747 38.460 -0.036 0.000 1.220 293 Y HN -0.320 nan 8.280 nan 0.000 0.536 294 K N 1.325 121.429 120.400 -0.493 0.000 2.339 294 K HA 0.340 4.662 4.320 0.004 0.000 0.264 294 K C -1.708 174.695 176.600 -0.329 0.000 0.986 294 K CA -0.510 55.563 56.287 -0.356 0.000 0.866 294 K CB 0.696 33.105 32.500 -0.152 0.000 1.103 294 K HN 0.190 nan 8.250 nan 0.000 0.441 295 Y N 3.405 123.869 120.300 0.272 0.000 2.331 295 Y HA 0.426 4.978 4.550 0.003 0.000 0.338 295 Y C 0.295 176.431 175.900 0.393 0.000 0.992 295 Y CA -0.994 57.292 58.100 0.309 0.000 1.121 295 Y CB 1.454 40.096 38.460 0.304 0.000 1.184 295 Y HN 0.381 nan 8.280 nan 0.000 0.469 296 R N 0.847 121.598 120.500 0.418 0.000 2.943 296 R HA 0.484 4.826 4.340 0.004 0.000 0.246 296 R C 0.650 177.158 176.300 0.346 0.000 1.201 296 R CA -0.990 55.311 56.100 0.334 0.000 1.056 296 R CB 0.896 31.305 30.300 0.182 0.000 1.243 296 R HN 0.468 nan 8.270 nan 0.000 0.498 297 V N 0.808 120.891 119.914 0.281 0.000 2.324 297 V HA -0.300 3.822 4.120 0.004 0.000 0.250 297 V C 2.337 178.543 176.094 0.187 0.000 1.060 297 V CA 2.648 65.094 62.300 0.243 0.000 1.042 297 V CB -0.722 31.207 31.823 0.177 0.000 0.650 297 V HN 0.993 nan 8.190 nan 0.000 0.450 298 S N -0.538 115.254 115.700 0.154 0.000 2.419 298 S HA -0.232 4.240 4.470 0.004 0.000 0.233 298 S C 1.580 176.259 174.600 0.130 0.000 1.016 298 S CA 1.562 59.834 58.200 0.121 0.000 0.974 298 S CB -0.475 62.782 63.200 0.095 0.000 0.786 298 S HN 0.649 nan 8.310 nan 0.000 0.492 299 D N 1.320 121.823 120.400 0.172 0.000 2.194 299 D HA 0.031 4.674 4.640 0.004 0.000 0.204 299 D C 2.043 178.433 176.300 0.151 0.000 0.964 299 D CA 0.888 54.995 54.000 0.179 0.000 0.846 299 D CB -0.118 40.844 40.800 0.271 0.000 0.962 299 D HN 0.388 nan 8.370 nan 0.000 0.490 300 V N 1.545 121.554 119.914 0.158 0.000 2.453 300 V HA -0.174 3.949 4.120 0.004 0.000 0.247 300 V C 2.735 178.910 176.094 0.135 0.000 1.048 300 V CA 1.969 64.348 62.300 0.132 0.000 1.049 300 V CB -0.935 30.967 31.823 0.131 0.000 0.672 300 V HN 0.309 nan 8.190 nan 0.000 0.457 301 T N -1.629 112.997 114.554 0.120 0.000 2.915 301 T HA -0.170 4.183 4.350 0.004 0.000 0.269 301 T C 1.666 176.401 174.700 0.059 0.000 1.071 301 T CA 1.037 63.191 62.100 0.091 0.000 1.132 301 T CB -0.338 68.578 68.868 0.080 0.000 0.878 301 T HN 0.431 nan 8.240 nan 0.000 0.479 302 K N 1.159 121.599 120.400 0.067 0.000 2.525 302 K HA 0.329 4.652 4.320 0.004 0.000 0.192 302 K C 1.902 178.522 176.600 0.033 0.000 1.029 302 K CA 0.555 56.871 56.287 0.049 0.000 1.029 302 K CB -0.011 32.527 32.500 0.063 0.000 0.814 302 K HN 0.478 nan 8.250 nan 0.000 0.503 303 A N 0.039 122.880 122.820 0.035 0.000 2.348 303 A HA 0.326 4.648 4.320 0.004 0.000 0.224 303 A C 1.223 178.753 177.584 -0.090 0.000 1.227 303 A CA 0.494 52.535 52.037 0.006 0.000 0.885 303 A CB 0.172 19.204 19.000 0.053 0.000 0.933 303 A HN 0.324 nan 8.150 nan 0.000 0.506 304 G N -1.232 107.509 108.800 -0.099 0.000 2.179 304 G HA2 -0.169 3.793 3.960 0.004 0.000 0.220 304 G HA3 -0.169 3.793 3.960 0.004 0.000 0.220 304 G C 0.082 174.808 174.900 -0.290 0.000 0.990 304 G CA 0.117 45.094 45.100 -0.206 0.000 0.646 304 G HN 0.592 nan 8.290 nan 0.000 0.517 305 H N 0.901 119.955 119.070 -0.027 0.000 2.496 305 H HA 0.701 5.259 4.556 0.004 0.000 0.342 305 H C 0.719 176.045 175.328 -0.003 0.000 1.170 305 H CA 0.527 56.560 56.048 -0.025 0.000 1.274 305 H CB 1.713 31.467 29.762 -0.013 0.000 1.538 305 H HN 0.490 nan 8.280 nan 0.000 0.542 306 S N 0.564 116.349 115.700 0.142 0.000 2.739 306 S HA 0.196 4.668 4.470 0.004 0.000 0.306 306 S C 1.002 175.652 174.600 0.084 0.000 1.115 306 S CA -0.791 57.460 58.200 0.085 0.000 0.985 306 S CB 1.114 64.345 63.200 0.051 0.000 1.133 306 S HN 0.304 nan 8.310 nan 0.000 0.541 307 L N 1.137 122.401 121.223 0.067 0.000 2.265 307 L HA 0.014 4.356 4.340 0.004 0.000 0.215 307 L C 2.437 179.340 176.870 0.054 0.000 1.117 307 L CA 1.572 56.451 54.840 0.065 0.000 0.782 307 L CB -1.338 40.755 42.059 0.056 0.000 0.914 307 L HN 0.801 nan 8.230 nan 0.000 0.441 308 E N -0.951 119.276 120.200 0.045 0.000 2.267 308 E HA -0.238 4.115 4.350 0.004 0.000 0.197 308 E C 1.963 178.581 176.600 0.029 0.000 0.998 308 E CA 1.042 57.462 56.400 0.034 0.000 0.830 308 E CB -0.086 29.631 29.700 0.028 0.000 0.751 308 E HN 0.356 nan 8.360 nan 0.000 0.491 309 L N -0.180 121.063 121.223 0.033 0.000 2.362 309 L HA 0.121 4.464 4.340 0.004 0.000 0.204 309 L C 1.855 178.742 176.870 0.027 0.000 1.060 309 L CA 0.848 55.694 54.840 0.010 0.000 0.827 309 L CB 0.093 42.137 42.059 -0.025 0.000 1.027 309 L HN -0.006 nan 8.230 nan 0.000 0.474 310 I N -0.039 120.566 120.570 0.058 0.000 2.179 310 I HA -0.268 3.905 4.170 0.004 0.000 0.242 310 I C 2.289 178.475 176.117 0.114 0.000 1.088 310 I CA 1.567 62.930 61.300 0.105 0.000 1.357 310 I CB -0.435 37.643 38.000 0.129 0.000 1.051 310 I HN 0.346 nan 8.210 nan 0.000 0.409 311 E N 0.668 120.920 120.200 0.087 0.000 2.058 311 E HA -0.205 4.148 4.350 0.004 0.000 0.194 311 E C -0.475 176.168 176.600 0.072 0.000 0.997 311 E CA 1.394 57.841 56.400 0.078 0.000 0.801 311 E CB -1.009 28.727 29.700 0.060 0.000 0.746 311 E HN 0.454 nan 8.360 nan 0.000 0.450 312 P HA -0.121 nan 4.420 nan 0.000 0.221 312 P C 1.462 178.816 177.300 0.089 0.000 1.150 312 P CA 0.795 63.931 63.100 0.061 0.000 0.800 312 P CB 0.068 31.789 31.700 0.035 0.000 0.787 313 L N -0.754 120.523 121.223 0.090 0.000 2.027 313 L HA -0.135 4.207 4.340 0.004 0.000 0.206 313 L C 1.963 178.928 176.870 0.157 0.000 1.074 313 L CA 1.625 56.545 54.840 0.134 0.000 0.745 313 L CB -0.534 41.618 42.059 0.155 0.000 0.898 313 L HN -0.084 nan 8.230 nan 0.000 0.433 314 I N 0.130 120.765 120.570 0.108 0.000 2.226 314 I HA -0.314 3.858 4.170 0.004 0.000 0.245 314 I C 2.475 178.557 176.117 -0.057 0.000 1.100 314 I CA 1.340 62.629 61.300 -0.018 0.000 1.374 314 I CB -1.080 36.960 38.000 0.068 0.000 1.057 314 I HN 0.323 nan 8.210 nan 0.000 0.413 315 K N 0.401 120.817 120.400 0.026 0.000 2.097 315 K HA -0.233 4.089 4.320 0.004 0.000 0.206 315 K C 2.266 178.867 176.600 0.001 0.000 1.049 315 K CA 1.422 57.720 56.287 0.018 0.000 0.933 315 K CB -0.269 32.258 32.500 0.045 0.000 0.717 315 K HN 0.144 nan 8.250 nan 0.000 0.442 316 F N 1.765 121.663 119.950 -0.087 0.000 2.134 316 F HA -0.221 4.308 4.527 0.004 0.000 0.299 316 F C 2.244 177.951 175.800 -0.156 0.000 1.097 316 F CA 1.364 59.311 58.000 -0.089 0.000 1.264 316 F CB -0.054 38.911 39.000 -0.058 0.000 1.001 316 F HN 0.060 nan 8.300 nan 0.000 0.479 317 Q N 0.310 119.953 119.800 -0.261 0.000 2.050 317 Q HA -0.139 4.203 4.340 0.004 0.000 0.202 317 Q C 2.579 178.255 176.000 -0.540 0.000 0.980 317 Q CA 1.800 57.228 55.803 -0.626 0.000 0.840 317 Q CB -1.076 26.784 28.738 -1.463 0.000 0.898 317 Q HN 0.413 nan 8.270 nan 0.000 0.424 318 V N 0.510 120.213 119.914 -0.351 0.000 2.343 318 V HA -0.188 3.934 4.120 0.004 0.000 0.247 318 V C 2.340 178.354 176.094 -0.134 0.000 1.051 318 V CA 1.937 64.177 62.300 -0.099 0.000 1.036 318 V CB -1.229 30.589 31.823 -0.007 0.000 0.654 318 V HN 0.449 nan 8.190 nan 0.000 0.451 319 G N -0.311 108.370 108.800 -0.198 0.000 2.418 319 G HA2 -0.249 3.714 3.960 0.004 0.000 0.217 319 G HA3 -0.249 3.714 3.960 0.004 0.000 0.217 319 G C 1.574 176.326 174.900 -0.246 0.000 1.158 319 G CA 1.124 46.107 45.100 -0.195 0.000 0.771 319 G HN 0.429 nan 8.290 nan 0.000 0.545 320 L N 0.327 121.306 121.223 -0.407 0.000 2.056 320 L HA 0.134 4.476 4.340 0.004 0.000 0.207 320 L C 2.622 179.391 176.870 -0.168 0.000 1.078 320 L CA 1.617 56.244 54.840 -0.356 0.000 0.749 320 L CB -0.327 41.408 42.059 -0.540 0.000 0.901 320 L HN -0.046 nan 8.230 nan 0.000 0.433 321 K N 0.107 120.428 120.400 -0.132 0.000 2.063 321 K HA -0.185 4.137 4.320 0.004 0.000 0.208 321 K C 2.071 178.660 176.600 -0.018 0.000 1.048 321 K CA 1.388 57.657 56.287 -0.030 0.000 0.928 321 K CB -0.244 32.285 32.500 0.049 0.000 0.713 321 K HN 0.395 nan 8.250 nan 0.000 0.442 322 K N 0.674 121.052 120.400 -0.036 0.000 2.362 322 K HA -0.015 4.308 4.320 0.004 0.000 0.200 322 K C 1.960 178.554 176.600 -0.010 0.000 1.046 322 K CA 0.464 56.740 56.287 -0.018 0.000 0.952 322 K CB -0.014 32.470 32.500 -0.028 0.000 0.753 322 K HN 0.111 nan 8.250 nan 0.000 0.466 323 L N 0.320 121.528 121.223 -0.024 0.000 2.395 323 L HA -0.051 4.291 4.340 0.004 0.000 0.218 323 L C -0.315 176.589 176.870 0.056 0.000 1.130 323 L CA 0.210 55.047 54.840 -0.005 0.000 0.826 323 L CB -0.638 41.402 42.059 -0.032 0.000 0.941 323 L HN 0.270 nan 8.230 nan 0.000 0.451 324 N N 0.673 119.409 118.700 0.059 0.000 2.688 324 N HA -0.185 4.557 4.740 0.004 0.000 0.258 324 N C -0.566 175.055 175.510 0.184 0.000 1.016 324 N CA 0.331 53.443 53.050 0.104 0.000 0.747 324 N CB -1.386 37.172 38.487 0.119 0.000 0.895 324 N HN 0.234 nan 8.380 nan 0.000 0.543 325 L N 0.529 121.836 121.223 0.141 0.000 2.461 325 L HA 0.138 4.480 4.340 0.004 0.000 0.272 325 L C 1.376 178.393 176.870 0.245 0.000 1.197 325 L CA -0.134 54.817 54.840 0.186 0.000 0.836 325 L CB 0.351 42.482 42.059 0.120 0.000 1.105 325 L HN 0.397 nan 8.230 nan 0.000 0.477 326 H N 0.898 120.033 119.070 0.107 0.000 2.607 326 H HA -0.023 4.535 4.556 0.004 0.000 0.367 326 H C 0.583 175.921 175.328 0.016 0.000 1.181 326 H CA -0.466 55.611 56.048 0.048 0.000 1.402 326 H CB 1.377 31.193 29.762 0.089 0.000 1.474 326 H HN 0.661 nan 8.280 nan 0.000 0.596 327 E N 1.441 121.718 120.200 0.127 0.000 2.118 327 E HA -0.220 4.133 4.350 0.004 0.000 0.195 327 E C 1.192 177.804 176.600 0.020 0.000 0.992 327 E CA 1.302 57.744 56.400 0.070 0.000 0.804 327 E CB 0.200 29.954 29.700 0.089 0.000 0.741 327 E HN 0.587 nan 8.360 nan 0.000 0.458 328 E N 0.677 120.854 120.200 -0.039 0.000 2.085 328 E HA -0.203 4.149 4.350 0.004 0.000 0.194 328 E C 1.860 178.304 176.600 -0.260 0.000 0.994 328 E CA 1.620 57.883 56.400 -0.227 0.000 0.801 328 E CB -0.031 29.336 29.700 -0.554 0.000 0.743 328 E HN 0.381 nan 8.360 nan 0.000 0.453 329 E N -0.848 119.235 120.200 -0.195 0.000 2.107 329 E HA -0.180 4.173 4.350 0.004 0.000 0.191 329 E C 1.922 178.510 176.600 -0.020 0.000 0.982 329 E CA 1.000 57.342 56.400 -0.097 0.000 0.809 329 E CB -0.126 29.575 29.700 0.002 0.000 0.756 329 E HN 0.331 nan 8.360 nan 0.000 0.459 330 H N 0.763 119.775 119.070 -0.097 0.000 2.319 330 H HA -0.126 4.432 4.556 0.004 0.000 0.299 330 H C 2.083 177.304 175.328 -0.178 0.000 1.092 330 H CA 2.115 58.086 56.048 -0.128 0.000 1.302 330 H CB -0.202 29.464 29.762 -0.159 0.000 1.373 330 H HN 0.110 nan 8.280 nan 0.000 0.497 331 V N -1.158 118.612 119.914 -0.239 0.000 2.515 331 V HA -0.116 4.006 4.120 0.004 0.000 0.250 331 V C 2.445 178.500 176.094 -0.065 0.000 1.058 331 V CA 1.692 63.844 62.300 -0.247 0.000 1.064 331 V CB -0.900 30.854 31.823 -0.115 0.000 0.675 331 V HN 0.378 nan 8.190 nan 0.000 0.461 332 L N -0.753 120.430 121.223 -0.067 0.000 2.093 332 L HA -0.064 4.279 4.340 0.004 0.000 0.208 332 L C 2.551 179.413 176.870 -0.014 0.000 1.085 332 L CA 1.571 56.398 54.840 -0.022 0.000 0.755 332 L CB -0.453 41.586 42.059 -0.033 0.000 0.904 332 L HN 0.385 nan 8.230 nan 0.000 0.435 333 L N -0.488 120.701 121.223 -0.057 0.000 2.046 333 L HA -0.208 4.135 4.340 0.004 0.000 0.208 333 L C 2.423 179.257 176.870 -0.060 0.000 1.077 333 L CA 1.792 56.601 54.840 -0.051 0.000 0.747 333 L CB -0.313 41.708 42.059 -0.063 0.000 0.896 333 L HN 0.176 nan 8.230 nan 0.000 0.432 334 M N -1.351 118.169 119.600 -0.132 0.000 2.175 334 M HA -0.157 4.325 4.480 0.004 0.000 0.264 334 M C 2.249 178.599 176.300 0.084 0.000 1.063 334 M CA 1.582 56.827 55.300 -0.092 0.000 1.119 334 M CB -0.548 31.877 32.600 -0.292 0.000 1.377 334 M HN 0.427 nan 8.290 nan 0.000 0.415 335 A N 0.716 123.624 122.820 0.148 0.000 1.898 335 A HA -0.111 4.211 4.320 0.004 0.000 0.216 335 A C 2.046 179.661 177.584 0.052 0.000 1.181 335 A CA 1.328 53.434 52.037 0.115 0.000 0.620 335 A CB -0.805 18.223 19.000 0.047 0.000 0.819 335 A HN 0.439 nan 8.150 nan 0.000 0.442 336 I N -0.785 119.810 120.570 0.042 0.000 2.286 336 I HA -0.291 3.881 4.170 0.004 0.000 0.248 336 I C 2.695 178.832 176.117 0.034 0.000 1.115 336 I CA 1.178 62.502 61.300 0.040 0.000 1.392 336 I CB -0.406 37.618 38.000 0.040 0.000 1.065 336 I HN 0.579 nan 8.210 nan 0.000 0.418 337 C N 1.342 120.656 119.300 0.024 0.000 2.429 337 C HA -0.158 4.304 4.460 0.004 0.000 0.277 337 C C 2.723 177.730 174.990 0.028 0.000 1.262 337 C CA 0.875 59.903 59.018 0.017 0.000 1.733 337 C CB -0.848 26.893 27.740 0.002 0.000 2.010 337 C HN 0.407 nan 8.230 nan 0.000 0.483 338 I N 0.895 121.489 120.570 0.041 0.000 2.202 338 I HA -0.080 4.092 4.170 0.004 0.000 0.242 338 I C 1.118 177.290 176.117 0.093 0.000 1.091 338 I CA 1.174 62.505 61.300 0.052 0.000 1.368 338 I CB -0.320 37.690 38.000 0.017 0.000 1.058 338 I HN 0.090 nan 8.210 nan 0.000 0.410 339 V N 2.017 121.987 119.914 0.093 0.000 2.008 339 V HA 0.116 4.238 4.120 0.004 0.000 0.262 339 V C 0.045 176.180 176.094 0.069 0.000 1.580 339 V CA 0.027 62.395 62.300 0.114 0.000 1.515 339 V CB -0.885 31.008 31.823 0.118 0.000 1.474 339 V HN 0.159 nan 8.190 nan 0.000 0.504 340 S N 4.773 120.508 115.700 0.057 0.000 2.442 340 S HA 0.377 4.849 4.470 0.004 0.000 0.297 340 S C -1.213 173.405 174.600 0.029 0.000 1.131 340 S CA -0.927 57.295 58.200 0.037 0.000 1.092 340 S CB 1.900 65.117 63.200 0.027 0.000 0.998 340 S HN 0.452 nan 8.310 nan 0.000 0.478 341 P HA -0.036 nan 4.420 nan 0.000 0.229 341 P C 0.223 177.530 177.300 0.011 0.000 1.160 341 P CA 0.743 63.851 63.100 0.014 0.000 0.777 341 P CB -0.024 31.684 31.700 0.014 0.000 0.814 342 D N -0.625 119.782 120.400 0.012 0.000 2.538 342 D HA 0.026 4.668 4.640 0.004 0.000 0.234 342 D C 0.285 176.590 176.300 0.008 0.000 1.191 342 D CA -0.232 53.773 54.000 0.009 0.000 0.828 342 D CB -0.265 40.540 40.800 0.008 0.000 0.981 342 D HN -0.049 nan 8.370 nan 0.000 0.490 343 R N 1.933 122.439 120.500 0.009 0.000 2.349 343 R HA 0.354 4.696 4.340 0.004 0.000 0.299 343 R C -2.261 174.042 176.300 0.005 0.000 1.027 343 R CA -1.955 54.150 56.100 0.008 0.000 0.958 343 R CB 0.352 30.659 30.300 0.012 0.000 1.047 343 R HN 0.179 nan 8.270 nan 0.000 0.468 344 P HA 0.058 nan 4.420 nan 0.000 0.271 344 P C 0.504 177.804 177.300 -0.000 0.000 1.216 344 P CA 0.334 63.436 63.100 0.003 0.000 0.771 344 P CB 0.789 32.492 31.700 0.005 0.000 0.864 345 G N 1.739 110.537 108.800 -0.003 0.000 2.194 345 G HA2 -0.214 3.748 3.960 0.004 0.000 0.236 345 G HA3 -0.214 3.748 3.960 0.004 0.000 0.236 345 G C 0.078 174.971 174.900 -0.012 0.000 0.987 345 G CA 0.019 45.114 45.100 -0.007 0.000 0.635 345 G HN 0.722 nan 8.290 nan 0.000 0.520 346 V N -0.899 119.008 119.914 -0.011 0.000 2.715 346 V HA 0.620 4.742 4.120 0.004 0.000 0.299 346 V C 1.276 177.358 176.094 -0.019 0.000 1.054 346 V CA 0.346 62.635 62.300 -0.017 0.000 1.077 346 V CB 1.529 33.344 31.823 -0.013 0.000 0.972 346 V HN 0.209 nan 8.190 nan 0.000 0.484 347 Q N 1.713 121.497 119.800 -0.027 0.000 2.178 347 Q HA 0.097 4.439 4.340 0.004 0.000 0.195 347 Q C 0.681 176.666 176.000 -0.025 0.000 0.960 347 Q CA 1.003 56.791 55.803 -0.025 0.000 0.843 347 Q CB -0.085 28.635 28.738 -0.030 0.000 0.927 347 Q HN 0.964 nan 8.270 nan 0.000 0.487 348 D N 0.651 121.032 120.400 -0.032 0.000 2.564 348 D HA 0.338 4.981 4.640 0.004 0.000 0.226 348 D C 0.523 176.808 176.300 -0.025 0.000 1.149 348 D CA -0.153 53.830 54.000 -0.029 0.000 0.994 348 D CB 0.575 41.352 40.800 -0.038 0.000 1.029 348 D HN 0.116 nan 8.370 nan 0.000 0.517 349 A N 2.530 125.341 122.820 -0.016 0.000 1.933 349 A HA -0.073 4.249 4.320 0.004 0.000 0.218 349 A C 2.168 179.748 177.584 -0.006 0.000 1.175 349 A CA 1.670 53.702 52.037 -0.009 0.000 0.628 349 A CB -0.299 18.698 19.000 -0.005 0.000 0.814 349 A HN 0.516 nan 8.150 nan 0.000 0.444 350 A N -0.319 122.496 122.820 -0.008 0.000 1.877 350 A HA -0.086 4.237 4.320 0.004 0.000 0.216 350 A C 2.219 179.799 177.584 -0.007 0.000 1.186 350 A CA 1.516 53.549 52.037 -0.006 0.000 0.620 350 A CB -0.610 18.386 19.000 -0.007 0.000 0.822 350 A HN 0.527 nan 8.150 nan 0.000 0.443 351 L N -0.453 120.762 121.223 -0.015 0.000 2.017 351 L HA -0.157 4.185 4.340 0.004 0.000 0.208 351 L C 2.462 179.324 176.870 -0.013 0.000 1.073 351 L CA 1.592 56.421 54.840 -0.018 0.000 0.745 351 L CB -0.321 41.719 42.059 -0.032 0.000 0.894 351 L HN 0.441 nan 8.230 nan 0.000 0.432 352 I N -0.166 120.396 120.570 -0.015 0.000 2.208 352 I HA -0.355 3.817 4.170 0.004 0.000 0.245 352 I C 2.508 178.633 176.117 0.013 0.000 1.097 352 I CA 1.583 62.881 61.300 -0.002 0.000 1.363 352 I CB -0.355 37.644 38.000 -0.002 0.000 1.051 352 I HN 0.381 nan 8.210 nan 0.000 0.413 353 E N 1.128 121.334 120.200 0.011 0.000 2.077 353 E HA -0.247 4.105 4.350 0.004 0.000 0.193 353 E C 2.283 178.894 176.600 0.018 0.000 0.989 353 E CA 1.281 57.692 56.400 0.017 0.000 0.800 353 E CB -0.013 29.695 29.700 0.014 0.000 0.746 353 E HN 0.498 nan 8.360 nan 0.000 0.452 354 A N 1.029 123.855 122.820 0.011 0.000 1.902 354 A HA -0.174 4.148 4.320 0.004 0.000 0.217 354 A C 2.139 179.733 177.584 0.015 0.000 1.181 354 A CA 1.342 53.385 52.037 0.011 0.000 0.623 354 A CB -0.609 18.393 19.000 0.003 0.000 0.818 354 A HN 0.314 nan 8.150 nan 0.000 0.443 355 I N -0.778 119.802 120.570 0.017 0.000 2.226 355 I HA -0.298 3.874 4.170 0.004 0.000 0.245 355 I C 2.827 178.964 176.117 0.033 0.000 1.100 355 I CA 1.810 63.125 61.300 0.025 0.000 1.374 355 I CB -0.368 37.651 38.000 0.033 0.000 1.057 355 I HN 0.520 nan 8.210 nan 0.000 0.413 356 Q N 0.783 120.606 119.800 0.038 0.000 2.079 356 Q HA -0.232 4.111 4.340 0.004 0.000 0.200 356 Q C 1.711 177.739 176.000 0.047 0.000 0.974 356 Q CA 1.651 57.481 55.803 0.045 0.000 0.840 356 Q CB 0.080 28.846 28.738 0.046 0.000 0.898 356 Q HN 0.437 nan 8.270 nan 0.000 0.430 357 D N 0.124 120.547 120.400 0.039 0.000 2.123 357 D HA -0.191 4.451 4.640 0.004 0.000 0.196 357 D C 1.855 178.174 176.300 0.032 0.000 0.992 357 D CA 1.052 55.075 54.000 0.038 0.000 0.833 357 D CB -0.215 40.602 40.800 0.027 0.000 0.954 357 D HN 0.254 nan 8.370 nan 0.000 0.455 358 R N 0.347 120.862 120.500 0.025 0.000 2.096 358 R HA -0.066 4.276 4.340 0.004 0.000 0.235 358 R C 2.374 178.689 176.300 0.026 0.000 1.127 358 R CA 0.761 56.873 56.100 0.020 0.000 0.968 358 R CB -0.173 30.137 30.300 0.016 0.000 0.861 358 R HN 0.178 nan 8.270 nan 0.000 0.440 359 L N -0.269 120.974 121.223 0.033 0.000 2.072 359 L HA -0.081 4.261 4.340 0.004 0.000 0.205 359 L C 2.446 179.352 176.870 0.061 0.000 1.079 359 L CA 1.108 55.971 54.840 0.039 0.000 0.752 359 L CB -0.292 41.789 42.059 0.037 0.000 0.906 359 L HN 0.172 nan 8.230 nan 0.000 0.436 360 S N 0.073 115.820 115.700 0.079 0.000 2.368 360 S HA -0.127 4.345 4.470 0.004 0.000 0.225 360 S C 1.733 176.361 174.600 0.046 0.000 1.030 360 S CA 1.181 59.457 58.200 0.127 0.000 0.999 360 S CB -0.316 62.980 63.200 0.159 0.000 0.844 360 S HN 0.440 nan 8.310 nan 0.000 0.459 361 N N 1.113 119.820 118.700 0.010 0.000 2.244 361 N HA -0.041 4.702 4.740 0.004 0.000 0.183 361 N C 1.716 177.219 175.510 -0.011 0.000 1.016 361 N CA 1.219 54.251 53.050 -0.031 0.000 0.866 361 N CB -0.727 37.749 38.487 -0.017 0.000 0.980 361 N HN 0.341 nan 8.380 nan 0.000 0.430 362 T N 1.802 116.370 114.554 0.024 0.000 2.737 362 T HA -0.078 4.274 4.350 0.004 0.000 0.265 362 T C 1.984 176.735 174.700 0.085 0.000 1.038 362 T CA 0.534 62.664 62.100 0.050 0.000 1.144 362 T CB -0.279 68.617 68.868 0.046 0.000 0.866 362 T HN 0.084 nan 8.240 nan 0.000 0.434 363 L N 1.136 122.408 121.223 0.081 0.000 2.017 363 L HA -0.040 4.302 4.340 0.004 0.000 0.208 363 L C 2.515 179.456 176.870 0.117 0.000 1.073 363 L CA 1.871 56.787 54.840 0.127 0.000 0.745 363 L CB -0.807 41.358 42.059 0.177 0.000 0.894 363 L HN 0.211 nan 8.230 nan 0.000 0.432 364 Q N -1.318 118.449 119.800 -0.054 0.000 2.084 364 Q HA -0.198 4.144 4.340 0.004 0.000 0.202 364 Q C 1.935 177.885 176.000 -0.083 0.000 0.978 364 Q CA 2.477 58.139 55.803 -0.234 0.000 0.844 364 Q CB -0.090 28.338 28.738 -0.518 0.000 0.898 364 Q HN 0.596 nan 8.270 nan 0.000 0.426 365 T N -0.304 114.230 114.554 -0.032 0.000 2.821 365 T HA -0.180 4.172 4.350 0.004 0.000 0.267 365 T C 1.275 175.996 174.700 0.036 0.000 1.046 365 T CA 1.297 63.391 62.100 -0.009 0.000 1.139 365 T CB -0.464 68.407 68.868 0.004 0.000 0.871 365 T HN 0.428 nan 8.240 nan 0.000 0.454 366 Y N 1.702 122.001 120.300 -0.003 0.000 2.145 366 Y HA -0.092 4.460 4.550 0.004 0.000 0.286 366 Y C 2.016 177.940 175.900 0.039 0.000 1.145 366 Y CA 0.943 59.060 58.100 0.028 0.000 1.148 366 Y CB -0.497 37.991 38.460 0.046 0.000 0.981 366 Y HN 0.148 nan 8.280 nan 0.000 0.507 367 I N 0.146 120.853 120.570 0.228 0.000 2.163 367 I HA -0.357 3.815 4.170 0.004 0.000 0.243 367 I C 2.407 178.536 176.117 0.021 0.000 1.085 367 I CA 1.766 63.157 61.300 0.152 0.000 1.347 367 I CB -0.404 37.681 38.000 0.142 0.000 1.044 367 I HN 0.199 nan 8.210 nan 0.000 0.408 368 R N -0.610 119.874 120.500 -0.027 0.000 2.148 368 R HA -0.118 4.224 4.340 0.004 0.000 0.223 368 R C 2.339 178.596 176.300 -0.072 0.000 1.088 368 R CA 1.289 57.352 56.100 -0.062 0.000 0.985 368 R CB -0.440 29.802 30.300 -0.097 0.000 0.880 368 R HN 0.473 nan 8.270 nan 0.000 0.451 369 C N -0.026 119.210 119.300 -0.108 0.000 2.518 369 C HA 0.194 4.657 4.460 0.004 0.000 0.283 369 C C 2.038 176.918 174.990 -0.183 0.000 1.351 369 C CA 0.187 59.128 59.018 -0.129 0.000 1.745 369 C CB -0.164 27.502 27.740 -0.122 0.000 2.107 369 C HN 0.307 nan 8.230 nan 0.000 0.502 370 R N -0.635 119.657 120.500 -0.347 0.000 2.373 370 R HA 0.205 4.547 4.340 0.004 0.000 0.221 370 R C -0.016 176.189 176.300 -0.158 0.000 0.893 370 R CA 0.055 55.926 56.100 -0.382 0.000 1.049 370 R CB -0.787 28.982 30.300 -0.885 0.000 1.119 370 R HN 0.648 nan 8.270 nan 0.000 0.535 371 H N 3.281 122.249 119.070 -0.171 0.000 2.705 371 H HA 0.220 4.778 4.556 0.004 0.000 0.291 371 H C -2.009 173.321 175.328 0.004 0.000 1.085 371 H CA -1.686 54.335 56.048 -0.045 0.000 1.357 371 H CB 1.239 30.933 29.762 -0.114 0.000 1.419 371 H HN -0.081 nan 8.280 nan 0.000 0.462 372 P HA 0.153 nan 4.420 nan 0.000 0.276 372 P C -2.780 174.642 177.300 0.203 0.000 1.244 372 P CA -1.677 61.513 63.100 0.151 0.000 0.801 372 P CB 1.169 32.920 31.700 0.085 0.000 1.006 373 P HA 0.234 nan 4.420 nan 0.000 0.274 373 P C -2.030 175.325 177.300 0.091 0.000 1.246 373 P CA -1.081 62.076 63.100 0.095 0.000 0.795 373 P CB -0.927 30.809 31.700 0.060 0.000 1.006 374 P HA 0.222 nan 4.420 nan 0.000 0.276 374 P C 0.536 177.867 177.300 0.052 0.000 1.244 374 P CA 0.023 63.156 63.100 0.055 0.000 0.801 374 P CB 0.296 32.019 31.700 0.039 0.000 1.006 375 G N 0.591 109.406 108.800 0.025 0.000 2.131 375 G HA2 -0.278 3.684 3.960 0.004 0.000 0.223 375 G HA3 -0.278 3.684 3.960 0.004 0.000 0.223 375 G C 1.112 175.984 174.900 -0.047 0.000 0.990 375 G CA 0.398 45.488 45.100 -0.016 0.000 0.671 375 G HN 0.458 nan 8.290 nan 0.000 0.521 376 S N -0.805 114.905 115.700 0.016 0.000 2.377 376 S HA -0.112 4.361 4.470 0.004 0.000 0.224 376 S C 1.301 175.929 174.600 0.046 0.000 1.042 376 S CA 1.490 59.705 58.200 0.025 0.000 1.086 376 S CB -0.231 63.001 63.200 0.053 0.000 0.995 376 S HN 0.865 nan 8.310 nan 0.000 0.428 377 H N -0.307 118.743 119.070 -0.033 0.000 2.417 377 H HA 0.307 4.866 4.556 0.004 0.000 0.325 377 H C 1.106 176.423 175.328 -0.019 0.000 1.549 377 H CA -0.297 55.741 56.048 -0.016 0.000 1.476 377 H CB 0.467 30.227 29.762 -0.003 0.000 1.732 377 H HN 0.114 nan 8.280 nan 0.000 0.695 378 L N 0.040 121.177 121.223 -0.142 0.000 5.121 378 L HA -0.310 4.032 4.340 0.004 0.000 0.402 378 L C 1.335 178.178 176.870 -0.044 0.000 0.826 378 L CA 1.910 56.644 54.840 -0.177 0.000 2.021 378 L CB -1.799 40.171 42.059 -0.149 0.000 1.272 378 L HN 0.633 nan 8.230 nan 0.000 0.617 379 L N -0.759 120.459 121.223 -0.007 0.000 2.042 379 L HA -0.185 4.157 4.340 0.004 0.000 0.210 379 L C 2.221 179.105 176.870 0.023 0.000 1.076 379 L CA 2.697 57.512 54.840 -0.042 0.000 0.749 379 L CB -0.824 41.144 42.059 -0.152 0.000 0.893 379 L HN 0.605 nan 8.230 nan 0.000 0.432 380 Y N 0.237 120.536 120.300 -0.003 0.000 2.128 380 Y HA -0.237 4.316 4.550 0.004 0.000 0.284 380 Y C 2.402 178.305 175.900 0.004 0.000 1.154 380 Y CA 1.835 59.946 58.100 0.018 0.000 1.149 380 Y CB -0.717 37.780 38.460 0.062 0.000 0.976 380 Y HN 0.261 nan 8.280 nan 0.000 0.505 381 A N 0.314 123.119 122.820 -0.025 0.000 1.908 381 A HA -0.221 4.101 4.320 0.004 0.000 0.218 381 A C 2.232 179.732 177.584 -0.140 0.000 1.181 381 A CA 2.075 54.046 52.037 -0.109 0.000 0.627 381 A CB -0.599 18.371 19.000 -0.051 0.000 0.818 381 A HN 0.531 nan 8.150 nan 0.000 0.445 382 K N -0.993 119.344 120.400 -0.104 0.000 2.097 382 K HA -0.046 4.276 4.320 0.004 0.000 0.206 382 K C 2.063 178.600 176.600 -0.105 0.000 1.049 382 K CA 1.584 57.816 56.287 -0.091 0.000 0.933 382 K CB -0.260 32.195 32.500 -0.076 0.000 0.717 382 K HN 0.523 nan 8.250 nan 0.000 0.442 383 M N 0.376 119.893 119.600 -0.138 0.000 2.132 383 M HA -0.122 4.360 4.480 0.004 0.000 0.263 383 M C 1.928 178.132 176.300 -0.160 0.000 1.065 383 M CA 1.105 56.326 55.300 -0.132 0.000 1.122 383 M CB -0.161 32.363 32.600 -0.127 0.000 1.365 383 M HN 0.061 nan 8.290 nan 0.000 0.411 384 I N 0.385 120.786 120.570 -0.282 0.000 2.286 384 I HA -0.252 3.920 4.170 0.004 0.000 0.248 384 I C 2.446 178.495 176.117 -0.113 0.000 1.115 384 I CA 1.548 62.701 61.300 -0.245 0.000 1.392 384 I CB -1.353 36.438 38.000 -0.347 0.000 1.065 384 I HN 0.361 nan 8.210 nan 0.000 0.418 385 Q N 1.447 121.192 119.800 -0.091 0.000 2.167 385 Q HA -0.169 4.173 4.340 0.004 0.000 0.202 385 Q C 2.001 178.012 176.000 0.018 0.000 0.970 385 Q CA 1.535 57.317 55.803 -0.035 0.000 0.855 385 Q CB -0.029 28.688 28.738 -0.035 0.000 0.911 385 Q HN 0.185 nan 8.270 nan 0.000 0.438 386 K N 0.103 120.524 120.400 0.035 0.000 2.148 386 K HA -0.042 4.280 4.320 0.004 0.000 0.204 386 K C 2.004 178.712 176.600 0.181 0.000 1.050 386 K CA 0.888 57.280 56.287 0.175 0.000 0.942 386 K CB -0.380 32.203 32.500 0.139 0.000 0.724 386 K HN 0.337 nan 8.250 nan 0.000 0.446 387 L N 0.338 121.600 121.223 0.064 0.000 2.141 387 L HA -0.131 4.211 4.340 0.004 0.000 0.209 387 L C 2.463 179.335 176.870 0.002 0.000 1.094 387 L CA 1.094 55.948 54.840 0.024 0.000 0.763 387 L CB -0.577 41.477 42.059 -0.009 0.000 0.908 387 L HN 0.077 nan 8.230 nan 0.000 0.437 388 A N -0.131 122.692 122.820 0.006 0.000 1.898 388 A HA -0.197 4.125 4.320 0.004 0.000 0.216 388 A C 1.889 179.469 177.584 -0.005 0.000 1.181 388 A CA 1.699 53.734 52.037 -0.003 0.000 0.620 388 A CB -0.415 18.584 19.000 -0.002 0.000 0.819 388 A HN 0.313 nan 8.150 nan 0.000 0.442 389 D N 0.106 120.522 120.400 0.027 0.000 2.123 389 D HA -0.131 4.511 4.640 0.004 0.000 0.196 389 D C 1.808 178.037 176.300 -0.119 0.000 0.992 389 D CA 0.773 54.784 54.000 0.019 0.000 0.833 389 D CB -0.255 40.657 40.800 0.188 0.000 0.954 389 D HN 0.216 nan 8.370 nan 0.000 0.455 390 L N 0.908 122.023 121.223 -0.180 0.000 2.079 390 L HA -0.124 4.219 4.340 0.004 0.000 0.210 390 L C 2.313 179.083 176.870 -0.168 0.000 1.081 390 L CA 1.321 55.987 54.840 -0.291 0.000 0.752 390 L CB -0.860 41.063 42.059 -0.226 0.000 0.896 390 L HN 0.044 nan 8.230 nan 0.000 0.433 391 R N -0.573 119.871 120.500 -0.093 0.000 2.091 391 R HA -0.078 4.265 4.340 0.004 0.000 0.238 391 R C 2.323 178.590 176.300 -0.055 0.000 1.136 391 R CA 1.312 57.377 56.100 -0.058 0.000 0.959 391 R CB -0.957 29.323 30.300 -0.032 0.000 0.856 391 R HN 0.344 nan 8.270 nan 0.000 0.437 392 S N 1.345 117.010 115.700 -0.058 0.000 2.368 392 S HA 0.006 4.479 4.470 0.004 0.000 0.224 392 S C 2.135 176.700 174.600 -0.058 0.000 1.029 392 S CA 0.756 58.930 58.200 -0.044 0.000 0.988 392 S CB -0.160 63.021 63.200 -0.031 0.000 0.838 392 S HN 0.188 nan 8.310 nan 0.000 0.462 393 L N 1.892 123.052 121.223 -0.105 0.000 2.083 393 L HA -0.118 4.224 4.340 0.004 0.000 0.209 393 L C 2.543 179.360 176.870 -0.089 0.000 1.083 393 L CA 0.865 55.632 54.840 -0.122 0.000 0.752 393 L CB -0.620 41.300 42.059 -0.232 0.000 0.899 393 L HN 0.306 nan 8.230 nan 0.000 0.433 394 N N 0.245 118.891 118.700 -0.090 0.000 2.058 394 N HA -0.209 4.533 4.740 0.004 0.000 0.191 394 N C 1.740 177.255 175.510 0.008 0.000 1.037 394 N CA 1.474 54.496 53.050 -0.046 0.000 0.848 394 N CB 0.029 38.491 38.487 -0.042 0.000 1.021 394 N HN 0.232 nan 8.380 nan 0.000 0.422 395 E N 0.665 120.861 120.200 -0.006 0.000 2.058 395 E HA -0.209 4.144 4.350 0.004 0.000 0.194 395 E C 1.780 178.382 176.600 0.002 0.000 0.997 395 E CA 1.014 57.416 56.400 0.003 0.000 0.801 395 E CB -0.376 29.322 29.700 -0.003 0.000 0.746 395 E HN 0.491 nan 8.360 nan 0.000 0.450 396 E N 0.553 120.750 120.200 -0.005 0.000 2.077 396 E HA -0.195 4.157 4.350 0.004 0.000 0.193 396 E C 2.091 178.685 176.600 -0.010 0.000 0.989 396 E CA 1.298 57.694 56.400 -0.007 0.000 0.800 396 E CB -0.369 29.325 29.700 -0.010 0.000 0.746 396 E HN 0.384 nan 8.360 nan 0.000 0.452 397 H N -0.419 118.591 119.070 -0.100 0.000 2.353 397 H HA -0.083 4.475 4.556 0.004 0.000 0.300 397 H C 2.031 177.321 175.328 -0.064 0.000 1.090 397 H CA 1.760 57.725 56.048 -0.138 0.000 1.327 397 H CB -0.198 29.409 29.762 -0.258 0.000 1.383 397 H HN 0.276 nan 8.280 nan 0.000 0.508 398 S N 0.112 115.771 115.700 -0.069 0.000 2.370 398 S HA -0.129 4.343 4.470 0.004 0.000 0.226 398 S C 2.117 176.678 174.600 -0.066 0.000 1.033 398 S CA 1.503 59.669 58.200 -0.057 0.000 1.011 398 S CB -0.069 63.149 63.200 0.031 0.000 0.852 398 S HN 0.497 nan 8.310 nan 0.000 0.457 399 K N 0.418 120.785 120.400 -0.056 0.000 2.026 399 K HA -0.104 4.219 4.320 0.004 0.000 0.208 399 K C 2.583 179.126 176.600 -0.096 0.000 1.048 399 K CA 1.664 57.918 56.287 -0.055 0.000 0.929 399 K CB -0.252 32.231 32.500 -0.028 0.000 0.713 399 K HN 0.514 nan 8.250 nan 0.000 0.439 400 Q N -0.472 119.272 119.800 -0.093 0.000 2.167 400 Q HA -0.174 4.169 4.340 0.004 0.000 0.202 400 Q C 1.937 177.817 176.000 -0.201 0.000 0.970 400 Q CA 1.246 56.992 55.803 -0.094 0.000 0.855 400 Q CB -0.130 28.653 28.738 0.076 0.000 0.911 400 Q HN 0.364 nan 8.270 nan 0.000 0.438 401 Y N 1.531 121.609 120.300 -0.370 0.000 2.181 401 Y HA -0.241 4.311 4.550 0.003 0.000 0.288 401 Y C 2.433 178.127 175.900 -0.343 0.000 1.146 401 Y CA 1.692 59.553 58.100 -0.398 0.000 1.164 401 Y CB -0.054 38.109 38.460 -0.495 0.000 0.982 401 Y HN -0.078 nan 8.280 nan 0.000 0.515 402 R N -0.348 119.980 120.500 -0.287 0.000 2.083 402 R HA -0.244 4.098 4.340 0.004 0.000 0.237 402 R C 2.627 178.400 176.300 -0.878 0.000 1.137 402 R CA 1.944 57.752 56.100 -0.486 0.000 0.951 402 R CB -1.271 28.843 30.300 -0.310 0.000 0.851 402 R HN 0.604 nan 8.270 nan 0.000 0.434 403 C N 0.550 119.491 119.300 -0.600 0.000 2.413 403 C HA -0.088 4.374 4.460 0.004 0.000 0.276 403 C C 2.575 177.310 174.990 -0.424 0.000 1.248 403 C CA 0.849 59.581 59.018 -0.476 0.000 1.742 403 C CB -1.192 26.431 27.740 -0.195 0.000 2.017 403 C HN 0.676 nan 8.230 nan 0.000 0.481 404 L N 2.425 123.375 121.223 -0.455 0.000 2.083 404 L HA -0.043 4.300 4.340 0.004 0.000 0.209 404 L C 2.792 179.412 176.870 -0.417 0.000 1.083 404 L CA 2.836 57.428 54.840 -0.413 0.000 0.752 404 L CB -0.911 40.847 42.059 -0.501 0.000 0.899 404 L HN 0.617 nan 8.230 nan 0.000 0.433 405 S N -1.650 113.686 115.700 -0.606 0.000 2.474 405 S HA -0.144 4.328 4.470 0.004 0.000 0.235 405 S C 1.926 176.433 174.600 -0.155 0.000 0.997 405 S CA 0.876 58.804 58.200 -0.454 0.000 0.949 405 S CB -1.163 61.717 63.200 -0.533 0.000 0.766 405 S HN 0.548 nan 8.310 nan 0.000 0.517 406 F N 0.778 120.634 119.950 -0.156 0.000 2.558 406 F HA 0.209 4.738 4.527 0.004 0.000 0.298 406 F C 1.557 177.303 175.800 -0.089 0.000 1.119 406 F CA -0.337 57.602 58.000 -0.102 0.000 1.451 406 F CB -0.005 38.944 39.000 -0.086 0.000 1.091 406 F HN 0.272 nan 8.300 nan 0.000 0.563 407 Q N 2.306 122.145 119.800 0.065 0.000 2.286 407 Q HA 0.166 4.508 4.340 0.004 0.000 0.267 407 Q C -2.430 173.571 176.000 0.003 0.000 1.028 407 Q CA -2.034 53.777 55.803 0.014 0.000 0.901 407 Q CB 0.610 29.326 28.738 -0.037 0.000 1.183 407 Q HN -0.104 nan 8.270 nan 0.000 0.392 408 P HA -0.071 nan 4.420 nan 0.000 0.264 408 P C -0.708 176.589 177.300 -0.006 0.000 1.183 408 P CA 0.525 63.626 63.100 0.002 0.000 0.763 408 P CB 0.542 32.241 31.700 -0.001 0.000 0.807 409 E N -0.889 119.308 120.200 -0.004 0.000 3.628 409 E HA -0.271 4.082 4.350 0.004 0.000 0.309 409 E C 1.086 177.678 176.600 -0.012 0.000 0.839 409 E CA 0.727 57.124 56.400 -0.005 0.000 1.123 409 E CB -2.229 27.469 29.700 -0.004 0.000 1.568 409 E HN 0.594 nan 8.360 nan 0.000 0.440 410 C N 1.138 120.423 119.300 -0.025 0.000 2.440 410 C HA -0.131 4.331 4.460 0.004 0.000 0.278 410 C C 3.054 178.026 174.990 -0.030 0.000 1.295 410 C CA 1.693 60.685 59.018 -0.044 0.000 1.738 410 C CB -1.110 26.578 27.740 -0.087 0.000 1.987 410 C HN 0.708 nan 8.230 nan 0.000 0.492 411 S N 0.695 116.385 115.700 -0.017 0.000 2.402 411 S HA -0.250 4.223 4.470 0.004 0.000 0.233 411 S C 1.766 176.372 174.600 0.011 0.000 1.030 411 S CA 2.131 60.334 58.200 0.005 0.000 1.003 411 S CB -0.742 62.466 63.200 0.013 0.000 0.813 411 S HN 0.713 nan 8.310 nan 0.000 0.477 412 M N 0.893 120.497 119.600 0.006 0.000 2.374 412 M HA 0.040 4.523 4.480 0.004 0.000 0.264 412 M C 1.946 178.251 176.300 0.008 0.000 1.067 412 M CA 1.223 56.528 55.300 0.008 0.000 1.103 412 M CB -0.303 32.301 32.600 0.007 0.000 1.402 412 M HN 0.306 nan 8.290 nan 0.000 0.444 413 K N -0.074 120.328 120.400 0.003 0.000 2.426 413 K HA 0.187 4.509 4.320 0.004 0.000 0.193 413 K C 0.661 177.263 176.600 0.004 0.000 1.028 413 K CA 0.202 56.491 56.287 0.003 0.000 1.047 413 K CB 0.322 32.819 32.500 -0.005 0.000 0.821 413 K HN 0.289 nan 8.250 nan 0.000 0.513 414 L N -0.353 120.879 121.223 0.016 0.000 2.902 414 L HA 0.348 4.690 4.340 0.004 0.000 0.229 414 L C 0.641 177.521 176.870 0.018 0.000 1.324 414 L CA -0.824 54.036 54.840 0.034 0.000 1.230 414 L CB 0.924 43.035 42.059 0.087 0.000 2.134 414 L HN -0.014 nan 8.230 nan 0.000 0.567 415 T N -4.872 109.697 114.554 0.026 0.000 2.883 415 T HA 0.388 4.740 4.350 0.004 0.000 0.301 415 T C -2.484 172.224 174.700 0.014 0.000 1.158 415 T CA -1.653 60.450 62.100 0.005 0.000 1.007 415 T CB 1.872 70.725 68.868 -0.025 0.000 1.186 415 T HN 0.121 nan 8.240 nan 0.000 0.499 416 P HA -0.051 nan 4.420 nan 0.000 0.216 416 P C 1.649 178.938 177.300 -0.018 0.000 1.150 416 P CA 0.375 63.475 63.100 -0.000 0.000 0.843 416 P CB 0.035 31.732 31.700 -0.005 0.000 0.787 417 L N -0.670 120.531 121.223 -0.037 0.000 2.017 417 L HA -0.117 4.225 4.340 0.004 0.000 0.208 417 L C 2.183 178.987 176.870 -0.110 0.000 1.073 417 L CA 1.818 56.612 54.840 -0.076 0.000 0.745 417 L CB -1.178 40.832 42.059 -0.081 0.000 0.894 417 L HN -0.187 nan 8.230 nan 0.000 0.432 418 V N -0.400 119.481 119.914 -0.054 0.000 2.343 418 V HA -0.303 3.820 4.120 0.004 0.000 0.247 418 V C 2.590 178.708 176.094 0.040 0.000 1.051 418 V CA 1.922 64.224 62.300 0.002 0.000 1.036 418 V CB -0.501 31.406 31.823 0.141 0.000 0.654 418 V HN 0.428 nan 8.190 nan 0.000 0.451 419 L N -0.278 120.992 121.223 0.079 0.000 2.042 419 L HA -0.212 4.130 4.340 0.004 0.000 0.210 419 L C 2.643 179.538 176.870 0.041 0.000 1.076 419 L CA 1.984 56.899 54.840 0.124 0.000 0.749 419 L CB -0.494 41.620 42.059 0.092 0.000 0.893 419 L HN 0.440 nan 8.230 nan 0.000 0.432 420 E N -0.029 120.148 120.200 -0.038 0.000 2.076 420 E HA -0.152 4.201 4.350 0.004 0.000 0.190 420 E C 2.238 178.745 176.600 -0.155 0.000 0.979 420 E CA 1.122 57.479 56.400 -0.071 0.000 0.807 420 E CB 0.228 29.885 29.700 -0.073 0.000 0.761 420 E HN 0.263 nan 8.360 nan 0.000 0.454 421 V N 0.352 120.082 119.914 -0.307 0.000 2.407 421 V HA -0.212 3.910 4.120 0.004 0.000 0.248 421 V C 1.776 177.512 176.094 -0.596 0.000 1.055 421 V CA 1.682 63.661 62.300 -0.535 0.000 1.049 421 V CB -0.450 30.851 31.823 -0.869 0.000 0.662 421 V HN 0.274 nan 8.190 nan 0.000 0.455 422 F N -0.243 119.565 119.950 -0.237 0.000 2.731 422 F HA 0.421 4.950 4.527 0.003 0.000 0.298 422 F C 1.751 177.403 175.800 -0.245 0.000 1.106 422 F CA 0.106 57.854 58.000 -0.420 0.000 1.329 422 F CB -0.241 38.136 39.000 -1.038 0.000 1.100 422 F HN 0.182 nan 8.300 nan 0.000 0.592 423 G N 0.000 108.849 108.800 0.081 0.000 5.446 423 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 423 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 423 G CA 0.000 45.210 45.100 0.184 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925