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 1db1_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 RHPPPXXXLL 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 0.000 176.859 176.870 -0.018 0.000 1.165 120 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 120 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 121 R N 2.065 122.554 120.500 -0.018 0.000 2.651 121 R HA 0.327 4.669 4.340 0.004 0.000 0.282 121 R C -2.388 173.899 176.300 -0.021 0.000 1.565 121 R CA -1.410 54.676 56.100 -0.022 0.000 1.661 121 R CB 0.648 30.934 30.300 -0.023 0.000 1.189 121 R HN 0.306 nan 8.270 nan 0.000 0.621 122 P HA 0.001 nan 4.420 nan 0.000 0.267 122 P C -0.624 176.667 177.300 -0.015 0.000 1.200 122 P CA -0.014 63.077 63.100 -0.015 0.000 0.772 122 P CB 1.037 32.728 31.700 -0.015 0.000 0.855 123 K N 1.533 121.927 120.400 -0.010 0.000 2.258 123 K HA 0.265 4.587 4.320 0.004 0.000 0.264 123 K C 0.347 176.948 176.600 0.003 0.000 1.007 123 K CA -0.698 55.585 56.287 -0.007 0.000 0.941 123 K CB 0.291 32.788 32.500 -0.003 0.000 0.966 123 K HN 0.403 nan 8.250 nan 0.000 0.480 124 L N 2.473 123.704 121.223 0.012 0.000 2.462 124 L HA -0.017 4.326 4.340 0.004 0.000 0.272 124 L C 0.878 177.763 176.870 0.026 0.000 1.166 124 L CA -0.152 54.707 54.840 0.031 0.000 0.880 124 L CB 0.456 42.551 42.059 0.060 0.000 1.142 124 L HN 0.775 nan 8.230 nan 0.000 0.473 125 S N 1.250 116.964 115.700 0.023 0.000 2.589 125 S HA 0.010 4.482 4.470 0.004 0.000 0.265 125 S C 0.922 175.535 174.600 0.023 0.000 1.342 125 S CA -0.490 57.720 58.200 0.018 0.000 1.005 125 S CB 1.297 64.506 63.200 0.014 0.000 0.909 125 S HN 0.673 nan 8.310 nan 0.000 0.555 126 E N 0.614 120.824 120.200 0.018 0.000 2.110 126 E HA -0.198 4.155 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 1.950 58.362 56.400 0.020 0.000 0.804 126 E CB -0.393 29.316 29.700 0.015 0.000 0.745 126 E HN 0.856 nan 8.360 nan 0.000 0.458 127 E N -0.236 119.973 120.200 0.016 0.000 2.072 127 E HA -0.234 4.118 4.350 0.004 0.000 0.191 127 E C 2.067 178.678 176.600 0.019 0.000 0.985 127 E CA 1.137 57.546 56.400 0.014 0.000 0.801 127 E CB -0.040 29.666 29.700 0.010 0.000 0.750 127 E HN 0.395 nan 8.360 nan 0.000 0.452 128 Q N -0.062 119.754 119.800 0.025 0.000 2.119 128 Q HA -0.183 4.159 4.340 0.004 0.000 0.201 128 Q C 2.269 178.297 176.000 0.047 0.000 0.972 128 Q CA 1.411 57.235 55.803 0.035 0.000 0.847 128 Q CB 0.019 28.783 28.738 0.043 0.000 0.903 128 Q HN 0.391 nan 8.270 nan 0.000 0.433 129 Q N 0.165 119.994 119.800 0.049 0.000 2.079 129 Q HA -0.170 4.172 4.340 0.004 0.000 0.200 129 Q C 2.096 178.121 176.000 0.042 0.000 0.974 129 Q CA 1.093 56.931 55.803 0.058 0.000 0.840 129 Q CB -0.141 28.628 28.738 0.053 0.000 0.898 129 Q HN 0.233 nan 8.270 nan 0.000 0.430 130 R N 0.908 121.425 120.500 0.028 0.000 2.081 130 R HA -0.132 4.210 4.340 0.004 0.000 0.235 130 R C 2.115 178.421 176.300 0.009 0.000 1.131 130 R CA 1.192 57.303 56.100 0.018 0.000 0.960 130 R CB -0.192 30.116 30.300 0.013 0.000 0.856 130 R HN 0.220 nan 8.270 nan 0.000 0.436 131 I N 0.635 121.209 120.570 0.007 0.000 2.163 131 I HA -0.313 3.859 4.170 0.004 0.000 0.243 131 I C 2.257 178.367 176.117 -0.012 0.000 1.085 131 I CA 1.407 62.703 61.300 -0.007 0.000 1.347 131 I CB -0.241 37.758 38.000 -0.002 0.000 1.044 131 I HN 0.255 nan 8.210 nan 0.000 0.408 132 I N 0.708 121.279 120.570 0.002 0.000 2.226 132 I HA -0.276 3.896 4.170 0.004 0.000 0.245 132 I C 2.814 178.929 176.117 -0.004 0.000 1.100 132 I CA 1.294 62.589 61.300 -0.009 0.000 1.374 132 I CB -0.490 37.515 38.000 0.008 0.000 1.057 132 I HN 0.187 nan 8.210 nan 0.000 0.413 133 A N 1.105 123.933 122.820 0.013 0.000 1.902 133 A HA -0.170 4.152 4.320 0.004 0.000 0.217 133 A C 2.299 179.884 177.584 0.002 0.000 1.181 133 A CA 1.470 53.518 52.037 0.018 0.000 0.623 133 A CB -0.781 18.236 19.000 0.029 0.000 0.818 133 A HN 0.367 nan 8.150 nan 0.000 0.443 134 I N -0.328 120.236 120.570 -0.011 0.000 2.226 134 I HA -0.258 3.915 4.170 0.004 0.000 0.245 134 I C 2.353 178.441 176.117 -0.047 0.000 1.100 134 I CA 1.137 62.420 61.300 -0.028 0.000 1.374 134 I CB -0.301 37.674 38.000 -0.042 0.000 1.057 134 I HN 0.297 nan 8.210 nan 0.000 0.413 135 L N 0.021 121.213 121.223 -0.051 0.000 2.093 135 L HA -0.202 4.141 4.340 0.004 0.000 0.208 135 L C 2.514 179.405 176.870 0.036 0.000 1.085 135 L CA 1.164 55.987 54.840 -0.028 0.000 0.755 135 L CB -0.457 41.594 42.059 -0.014 0.000 0.904 135 L HN 0.284 nan 8.230 nan 0.000 0.435 136 L N -0.264 120.932 121.223 -0.045 0.000 2.046 136 L HA -0.246 4.096 4.340 0.004 0.000 0.208 136 L C 2.236 178.890 176.870 -0.360 0.000 1.077 136 L CA 1.509 56.230 54.840 -0.198 0.000 0.747 136 L CB -0.478 41.506 42.059 -0.125 0.000 0.896 136 L HN 0.302 nan 8.230 nan 0.000 0.432 137 D N -0.083 120.253 120.400 -0.107 0.000 2.117 137 D HA -0.179 4.463 4.640 0.004 0.000 0.197 137 D C 2.156 178.481 176.300 0.042 0.000 0.987 137 D CA 1.322 55.321 54.000 -0.001 0.000 0.829 137 D CB 0.152 40.974 40.800 0.037 0.000 0.961 137 D HN 0.247 nan 8.370 nan 0.000 0.460 138 A N -0.381 122.472 122.820 0.056 0.000 1.908 138 A HA -0.251 4.071 4.320 0.004 0.000 0.218 138 A C 2.274 180.052 177.584 0.322 0.000 1.181 138 A CA 1.820 53.939 52.037 0.136 0.000 0.627 138 A CB -1.159 17.838 19.000 -0.006 0.000 0.818 138 A HN 0.558 nan 8.150 nan 0.000 0.445 139 H N -1.607 117.597 119.070 0.223 0.000 2.357 139 H HA -0.159 4.399 4.556 0.004 0.000 0.301 139 H C 1.959 177.395 175.328 0.180 0.000 1.082 139 H CA 1.650 57.787 56.048 0.148 0.000 1.342 139 H CB -0.052 29.708 29.762 -0.004 0.000 1.389 139 H HN 0.592 nan 8.280 nan 0.000 0.511 140 H N 0.729 119.844 119.070 0.076 0.000 2.456 140 H HA -0.042 4.516 4.556 0.004 0.000 0.296 140 H C 2.021 177.352 175.328 0.004 0.000 1.079 140 H CA 0.866 56.912 56.048 -0.004 0.000 1.322 140 H CB 0.051 29.840 29.762 0.044 0.000 1.388 140 H HN 0.387 nan 8.280 nan 0.000 0.538 141 K N -0.093 120.399 120.400 0.155 0.000 2.365 141 K HA -0.001 4.322 4.320 0.004 0.000 0.197 141 K C 1.435 178.078 176.600 0.072 0.000 1.042 141 K CA 1.252 57.598 56.287 0.098 0.000 0.987 141 K CB 0.480 33.032 32.500 0.087 0.000 0.779 141 K HN 0.336 nan 8.250 nan 0.000 0.484 142 T N -3.104 111.501 114.554 0.086 0.000 3.044 142 T HA 0.078 4.430 4.350 0.004 0.000 0.260 142 T C -0.323 174.409 174.700 0.053 0.000 1.019 142 T CA -0.377 61.762 62.100 0.066 0.000 0.921 142 T CB -0.025 68.922 68.868 0.131 0.000 1.053 142 T HN 0.028 nan 8.240 nan 0.000 0.533 143 Y N 2.267 122.488 120.300 -0.130 0.000 2.363 143 Y HA 0.520 5.072 4.550 0.004 0.000 0.325 143 Y C -1.353 174.477 175.900 -0.116 0.000 0.984 143 Y CA -1.945 56.076 58.100 -0.132 0.000 1.248 143 Y CB 1.339 39.570 38.460 -0.380 0.000 1.116 143 Y HN 0.025 nan 8.280 nan 0.000 0.470 144 D N 8.571 128.835 120.400 -0.227 0.000 2.365 144 D HA 0.229 4.871 4.640 0.004 0.000 0.237 144 D C -1.834 174.177 176.300 -0.482 0.000 1.190 144 D CA -2.483 51.389 54.000 -0.214 0.000 0.867 144 D CB 1.555 42.277 40.800 -0.129 0.000 1.050 144 D HN 0.351 nan 8.370 nan 0.000 0.491 145 P HA -0.081 nan 4.420 nan 0.000 0.234 145 P C 0.832 177.711 177.300 -0.701 0.000 1.167 145 P CA 0.752 63.620 63.100 -0.388 0.000 0.763 145 P CB 0.083 31.746 31.700 -0.062 0.000 0.835 146 T N -5.902 108.301 114.554 -0.585 0.000 3.022 146 T HA 0.011 4.363 4.350 0.004 0.000 0.250 146 T C 0.656 175.120 174.700 -0.393 0.000 1.060 146 T CA -0.266 61.610 62.100 -0.373 0.000 1.013 146 T CB -1.080 67.681 68.868 -0.178 0.000 0.982 146 T HN 0.007 nan 8.240 nan 0.000 0.508 147 Y N 1.909 122.021 120.300 -0.314 0.000 3.589 147 Y HA -0.282 4.270 4.550 0.003 0.000 0.218 147 Y C 1.786 177.385 175.900 -0.501 0.000 1.234 147 Y CA 0.266 57.938 58.100 -0.714 0.000 1.576 147 Y CB -2.910 34.828 38.460 -1.202 0.000 1.487 147 Y HN 0.542 nan 8.280 nan 0.000 0.616 148 S N -1.815 113.782 115.700 -0.172 0.000 2.474 148 S HA -0.133 4.339 4.470 0.004 0.000 0.235 148 S C 1.282 175.835 174.600 -0.078 0.000 0.997 148 S CA 1.209 59.355 58.200 -0.090 0.000 0.949 148 S CB 0.136 63.300 63.200 -0.059 0.000 0.766 148 S HN 0.530 nan 8.310 nan 0.000 0.517 149 D N 0.397 120.758 120.400 -0.066 0.000 2.348 149 D HA 0.172 4.815 4.640 0.004 0.000 0.211 149 D C 0.911 176.868 176.300 -0.572 0.000 0.998 149 D CA 0.175 54.060 54.000 -0.193 0.000 0.873 149 D CB -0.279 40.442 40.800 -0.131 0.000 0.925 149 D HN 0.350 nan 8.370 nan 0.000 0.524 150 F N 1.431 120.816 119.950 -0.942 0.000 2.250 150 F HA -0.168 4.361 4.527 0.003 0.000 0.301 150 F C 2.500 177.669 175.800 -1.053 0.000 1.077 150 F CA 0.270 57.419 58.000 -1.419 0.000 1.348 150 F CB -1.323 37.018 39.000 -1.099 0.000 1.040 150 F HN 0.157 nan 8.300 nan 0.000 0.509 151 C N -1.015 118.084 119.300 -0.335 0.000 2.491 151 C HA -0.029 4.433 4.460 0.004 0.000 0.277 151 C C 2.027 176.959 174.990 -0.096 0.000 1.455 151 C CA 0.016 59.009 59.018 -0.041 0.000 1.758 151 C CB -1.723 26.064 27.740 0.078 0.000 1.745 151 C HN 0.491 nan 8.230 nan 0.000 0.558 152 Q N -0.110 119.518 119.800 -0.286 0.000 2.424 152 Q HA 0.252 4.594 4.340 0.004 0.000 0.204 152 Q C 0.295 176.311 176.000 0.027 0.000 0.933 152 Q CA 0.228 55.956 55.803 -0.125 0.000 0.929 152 Q CB 0.061 28.730 28.738 -0.116 0.000 1.037 152 Q HN 0.776 nan 8.270 nan 0.000 0.511 153 F N 1.119 121.029 119.950 -0.068 0.000 2.403 153 F HA 0.211 4.740 4.527 0.004 0.000 0.320 153 F C 1.007 176.841 175.800 0.056 0.000 1.176 153 F CA -1.137 56.812 58.000 -0.086 0.000 1.206 153 F CB 0.519 39.352 39.000 -0.277 0.000 1.235 153 F HN -0.166 nan 8.300 nan 0.000 0.565 154 R N 2.181 122.842 120.500 0.267 0.000 2.570 154 R HA 0.080 4.423 4.340 0.004 0.000 0.277 154 R C -2.274 174.228 176.300 0.337 0.000 1.039 154 R CA -1.333 54.896 56.100 0.215 0.000 1.065 154 R CB -0.143 30.239 30.300 0.137 0.000 0.964 154 R HN 0.247 nan 8.270 nan 0.000 0.428 155 P HA 0.017 nan 4.420 nan 0.000 0.266 155 P C -2.499 174.880 177.300 0.132 0.000 1.195 155 P CA -1.051 62.174 63.100 0.208 0.000 0.768 155 P CB 0.251 32.024 31.700 0.122 0.000 0.838 156 P HA 0.139 nan 4.420 nan 0.000 0.276 156 P C -0.747 176.550 177.300 -0.005 0.000 1.230 156 P CA -0.063 62.977 63.100 -0.100 0.000 0.776 156 P CB 0.784 32.299 31.700 -0.308 0.000 0.888 157 V N 5.347 125.281 119.914 0.033 0.000 2.531 157 V HA 0.377 4.499 4.120 0.004 0.000 0.301 157 V C 0.455 176.569 176.094 0.034 0.000 1.034 157 V CA -0.598 61.719 62.300 0.029 0.000 0.865 157 V CB 1.768 33.613 31.823 0.036 0.000 0.995 157 V HN 0.456 nan 8.190 nan 0.000 0.424 158 R N 3.374 123.888 120.500 0.024 0.000 2.335 158 R HA 0.504 4.846 4.340 0.004 0.000 0.302 158 R C -0.362 175.952 176.300 0.023 0.000 1.147 158 R CA -0.453 55.665 56.100 0.030 0.000 1.111 158 R CB 1.647 31.964 30.300 0.028 0.000 1.122 158 R HN 0.692 nan 8.270 nan 0.000 0.557 159 V N -0.249 119.679 119.914 0.024 0.000 3.051 159 V HA 0.190 4.312 4.120 0.004 0.000 0.306 159 V C 0.383 176.489 176.094 0.019 0.000 1.083 159 V CA -0.982 61.329 62.300 0.019 0.000 1.104 159 V CB 0.750 32.584 31.823 0.018 0.000 1.027 159 V HN 0.523 nan 8.190 nan 0.000 0.483 160 N N 2.518 121.227 118.700 0.015 0.000 2.452 160 N HA 0.206 4.948 4.740 0.004 0.000 0.266 160 N C -0.387 175.133 175.510 0.017 0.000 1.209 160 N CA 0.429 53.488 53.050 0.015 0.000 0.929 160 N CB 0.817 39.311 38.487 0.011 0.000 1.063 160 N HN 1.002 nan 8.380 nan 0.000 0.472 161 D N 0.361 120.773 120.400 0.020 0.000 3.216 161 D HA 0.178 4.820 4.640 0.004 0.000 0.348 161 D C 1.173 177.488 176.300 0.024 0.000 1.407 161 D CA -0.453 53.560 54.000 0.021 0.000 0.744 161 D CB -0.354 40.461 40.800 0.025 0.000 1.264 161 D HN 0.512 nan 8.370 nan 0.000 0.543 162 G N -0.234 108.579 108.800 0.021 0.000 2.479 162 G HA2 -0.136 3.826 3.960 0.004 0.000 0.220 162 G HA3 -0.136 3.826 3.960 0.004 0.000 0.220 162 G C 1.358 176.271 174.900 0.022 0.000 1.115 162 G CA 0.671 45.783 45.100 0.022 0.000 0.757 162 G HN 0.418 nan 8.290 nan 0.000 0.560 163 G N -0.267 108.545 108.800 0.019 0.000 2.712 163 G HA2 0.412 4.374 3.960 0.004 0.000 0.212 163 G HA3 0.412 4.374 3.960 0.004 0.000 0.212 163 G C 1.064 175.977 174.900 0.021 0.000 1.142 163 G CA 0.555 45.666 45.100 0.018 0.000 0.789 163 G HN 1.227 nan 8.290 nan 0.000 0.535 217 V N 4.575 124.494 119.914 0.008 0.000 2.332 217 V HA -0.134 3.988 4.120 0.004 0.000 0.248 217 V C 2.667 178.760 176.094 -0.002 0.000 1.055 217 V CA 2.704 65.005 62.300 0.003 0.000 1.038 217 V CB -1.158 30.667 31.823 0.003 0.000 0.651 217 V HN 0.930 nan 8.190 nan 0.000 0.450 218 T N 0.553 115.107 114.554 0.000 0.000 2.684 218 T HA -0.208 4.144 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 1.985 64.085 62.100 -0.001 0.000 1.148 218 T CB -0.367 68.501 68.868 0.000 0.000 0.863 218 T HN 0.322 nan 8.240 nan 0.000 0.436 219 L N 1.271 122.495 121.223 0.001 0.000 2.056 219 L HA -0.019 4.324 4.340 0.004 0.000 0.207 219 L C 2.283 179.154 176.870 0.001 0.000 1.078 219 L CA 1.791 56.632 54.840 0.002 0.000 0.749 219 L CB -0.647 41.416 42.059 0.006 0.000 0.901 219 L HN 0.247 nan 8.230 nan 0.000 0.433 220 E N -0.471 119.729 120.200 0.001 0.000 2.085 220 E HA -0.237 4.115 4.350 0.004 0.000 0.194 220 E C 2.254 178.844 176.600 -0.016 0.000 0.994 220 E CA 1.698 58.096 56.400 -0.003 0.000 0.801 220 E CB -0.304 29.395 29.700 -0.001 0.000 0.743 220 E HN 0.504 nan 8.360 nan 0.000 0.453 221 L N 0.870 122.080 121.223 -0.021 0.000 2.156 221 L HA -0.132 4.210 4.340 0.004 0.000 0.208 221 L C 2.627 179.484 176.870 -0.022 0.000 1.095 221 L CA 1.131 55.953 54.840 -0.031 0.000 0.770 221 L CB -0.392 41.650 42.059 -0.029 0.000 0.914 221 L HN 0.208 nan 8.230 nan 0.000 0.439 222 S N -1.118 114.574 115.700 -0.012 0.000 2.428 222 S HA -0.164 4.309 4.470 0.004 0.000 0.230 222 S C 1.760 176.356 174.600 -0.006 0.000 1.014 222 S CA 0.761 58.956 58.200 -0.008 0.000 0.957 222 S CB -0.029 63.169 63.200 -0.004 0.000 0.784 222 S HN 0.511 nan 8.310 nan 0.000 0.499 223 Q N 0.160 119.957 119.800 -0.005 0.000 2.462 223 Q HA 0.438 4.780 4.340 0.004 0.000 0.224 223 Q C 0.266 176.266 176.000 -0.001 0.000 0.911 223 Q CA 0.086 55.889 55.803 0.000 0.000 0.925 223 Q CB 0.066 28.808 28.738 0.006 0.000 1.063 223 Q HN 0.387 nan 8.270 nan 0.000 0.572 224 L N 2.542 123.760 121.223 -0.008 0.000 3.833 224 L HA -0.297 4.045 4.340 0.004 0.000 0.447 224 L C 1.417 178.292 176.870 0.009 0.000 1.213 224 L CA 0.160 54.993 54.840 -0.011 0.000 0.801 224 L CB -1.773 40.269 42.059 -0.029 0.000 1.676 224 L HN 0.323 nan 8.230 nan 0.000 0.883 225 S N -1.120 114.592 115.700 0.019 0.000 2.400 225 S HA -0.145 4.328 4.470 0.004 0.000 0.232 225 S C 1.531 176.163 174.600 0.053 0.000 1.025 225 S CA 1.340 59.560 58.200 0.033 0.000 0.993 225 S CB -0.017 63.202 63.200 0.032 0.000 0.808 225 S HN 0.540 nan 8.310 nan 0.000 0.478 226 M N 0.391 120.026 119.600 0.059 0.000 2.428 226 M HA 0.365 4.848 4.480 0.004 0.000 0.239 226 M C 1.626 177.976 176.300 0.082 0.000 1.121 226 M CA 0.097 55.452 55.300 0.092 0.000 1.019 226 M CB -0.595 32.067 32.600 0.103 0.000 1.485 226 M HN 0.383 nan 8.290 nan 0.000 0.484 227 L N 1.795 123.044 121.223 0.042 0.000 2.017 227 L HA -0.036 4.307 4.340 0.004 0.000 0.208 227 L C -0.866 176.014 176.870 0.016 0.000 1.073 227 L CA 2.305 57.155 54.840 0.016 0.000 0.745 227 L CB -1.694 40.357 42.059 -0.012 0.000 0.894 227 L HN 0.066 nan 8.230 nan 0.000 0.432 228 P HA -0.193 nan 4.420 nan 0.000 0.215 228 P C 1.240 178.554 177.300 0.022 0.000 1.157 228 P CA 1.713 64.832 63.100 0.031 0.000 0.868 228 P CB -0.090 31.645 31.700 0.058 0.000 0.788 229 H N -0.584 118.484 119.070 -0.004 0.000 2.321 229 H HA -0.033 4.525 4.556 0.003 0.000 0.300 229 H C 1.796 177.042 175.328 -0.138 0.000 1.087 229 H CA 1.459 57.507 56.048 -0.001 0.000 1.319 229 H CB -0.879 28.947 29.762 0.106 0.000 1.379 229 H HN -0.047 nan 8.280 nan 0.000 0.501 230 L N -0.398 120.747 121.223 -0.131 0.000 2.141 230 L HA -0.058 4.285 4.340 0.004 0.000 0.209 230 L C 2.772 179.464 176.870 -0.297 0.000 1.094 230 L CA 0.792 55.464 54.840 -0.280 0.000 0.763 230 L CB -0.612 41.352 42.059 -0.157 0.000 0.908 230 L HN 0.426 nan 8.230 nan 0.000 0.437 231 A N -0.032 122.674 122.820 -0.189 0.000 1.902 231 A HA -0.218 4.104 4.320 0.004 0.000 0.217 231 A C 1.906 179.327 177.584 -0.272 0.000 1.181 231 A CA 1.877 53.826 52.037 -0.146 0.000 0.623 231 A CB -0.423 18.542 19.000 -0.059 0.000 0.818 231 A HN 0.311 nan 8.150 nan 0.000 0.443 232 D N -0.501 119.656 120.400 -0.404 0.000 2.117 232 D HA -0.113 4.530 4.640 0.004 0.000 0.198 232 D C 1.863 177.485 176.300 -1.129 0.000 0.982 232 D CA 1.245 54.861 54.000 -0.639 0.000 0.828 232 D CB -0.363 40.074 40.800 -0.604 0.000 0.967 232 D HN 0.359 nan 8.370 nan 0.000 0.464 233 L N 0.429 120.910 121.223 -1.236 0.000 2.046 233 L HA -0.121 4.221 4.340 0.004 0.000 0.208 233 L C 2.110 178.641 176.870 -0.564 0.000 1.077 233 L CA 1.378 55.508 54.840 -1.182 0.000 0.747 233 L CB -0.443 41.078 42.059 -0.897 0.000 0.896 233 L HN -0.126 nan 8.230 nan 0.000 0.432 234 V N -1.123 118.550 119.914 -0.401 0.000 2.427 234 V HA -0.222 3.900 4.120 0.004 0.000 0.248 234 V C 2.739 178.748 176.094 -0.142 0.000 1.051 234 V CA 1.696 63.874 62.300 -0.203 0.000 1.048 234 V CB -0.447 31.304 31.823 -0.120 0.000 0.666 234 V HN 0.619 nan 8.190 nan 0.000 0.456 235 S N -1.071 114.521 115.700 -0.180 0.000 2.368 235 S HA -0.258 4.214 4.470 0.004 0.000 0.225 235 S C 2.009 176.550 174.600 -0.097 0.000 1.030 235 S CA 1.973 60.097 58.200 -0.126 0.000 0.999 235 S CB -0.434 62.687 63.200 -0.132 0.000 0.844 235 S HN 0.695 nan 8.310 nan 0.000 0.459 236 Y N 1.959 122.080 120.300 -0.298 0.000 2.165 236 Y HA -0.114 4.438 4.550 0.004 0.000 0.286 236 Y C 2.486 178.320 175.900 -0.110 0.000 1.155 236 Y CA 2.040 60.026 58.100 -0.190 0.000 1.164 236 Y CB -0.696 37.611 38.460 -0.255 0.000 0.978 236 Y HN 0.272 nan 8.280 nan 0.000 0.513 237 S N 0.566 116.263 115.700 -0.005 0.000 2.383 237 S HA -0.152 4.320 4.470 0.004 0.000 0.227 237 S C 1.981 176.527 174.600 -0.090 0.000 1.026 237 S CA 1.546 59.720 58.200 -0.043 0.000 0.981 237 S CB -0.438 62.772 63.200 0.017 0.000 0.818 237 S HN 0.508 nan 8.310 nan 0.000 0.472 238 I N 1.607 122.120 120.570 -0.094 0.000 2.315 238 I HA -0.222 3.950 4.170 0.004 0.000 0.248 238 I C 2.635 178.688 176.117 -0.106 0.000 1.117 238 I CA 1.115 62.355 61.300 -0.100 0.000 1.404 238 I CB -0.367 37.557 38.000 -0.127 0.000 1.071 238 I HN 0.341 nan 8.210 nan 0.000 0.419 239 Q N 0.545 120.265 119.800 -0.132 0.000 2.084 239 Q HA -0.193 4.149 4.340 0.004 0.000 0.202 239 Q C 2.168 178.086 176.000 -0.138 0.000 0.978 239 Q CA 1.111 56.835 55.803 -0.131 0.000 0.844 239 Q CB -0.036 28.613 28.738 -0.148 0.000 0.898 239 Q HN 0.347 nan 8.270 nan 0.000 0.426 240 K N 0.231 120.511 120.400 -0.199 0.000 2.097 240 K HA -0.061 4.261 4.320 0.004 0.000 0.205 240 K C 2.091 178.680 176.600 -0.019 0.000 1.050 240 K CA 0.724 56.926 56.287 -0.140 0.000 0.938 240 K CB -0.479 31.901 32.500 -0.200 0.000 0.718 240 K HN 0.082 nan 8.250 nan 0.000 0.442 241 V N 1.777 121.677 119.914 -0.024 0.000 2.407 241 V HA -0.191 3.931 4.120 0.004 0.000 0.248 241 V C 2.305 178.416 176.094 0.027 0.000 1.055 241 V CA 1.291 63.607 62.300 0.026 0.000 1.049 241 V CB -0.388 31.426 31.823 -0.016 0.000 0.662 241 V HN 0.180 nan 8.190 nan 0.000 0.455 242 I N 0.625 121.181 120.570 -0.024 0.000 2.226 242 I HA -0.163 4.009 4.170 0.004 0.000 0.245 242 I C 2.554 178.649 176.117 -0.037 0.000 1.100 242 I CA 1.694 62.971 61.300 -0.038 0.000 1.374 242 I CB -0.812 37.168 38.000 -0.033 0.000 1.057 242 I HN 0.406 nan 8.210 nan 0.000 0.413 243 G N 0.419 109.214 108.800 -0.010 0.000 2.408 243 G HA2 -0.297 3.665 3.960 0.004 0.000 0.217 243 G HA3 -0.297 3.665 3.960 0.004 0.000 0.217 243 G C 1.584 176.491 174.900 0.011 0.000 1.150 243 G CA 0.392 45.492 45.100 -0.001 0.000 0.776 243 G HN 0.325 nan 8.290 nan 0.000 0.542 244 F N 2.463 122.358 119.950 -0.093 0.000 2.075 244 F HA 0.078 4.607 4.527 0.003 0.000 0.297 244 F C 2.785 178.470 175.800 -0.191 0.000 1.113 244 F CA 1.390 59.334 58.000 -0.094 0.000 1.218 244 F CB -0.422 38.547 39.000 -0.052 0.000 0.984 244 F HN 0.218 nan 8.300 nan 0.000 0.472 245 A N 0.400 123.049 122.820 -0.286 0.000 1.940 245 A HA -0.248 4.075 4.320 0.004 0.000 0.219 245 A C 2.206 179.275 177.584 -0.858 0.000 1.176 245 A CA 1.997 53.594 52.037 -0.733 0.000 0.631 245 A CB -0.799 17.715 19.000 -0.810 0.000 0.814 245 A HN 0.506 nan 8.150 nan 0.000 0.446 246 K N -1.004 119.151 120.400 -0.409 0.000 2.280 246 K HA -0.000 4.322 4.320 0.004 0.000 0.202 246 K C 1.557 178.095 176.600 -0.103 0.000 1.047 246 K CA 1.356 57.583 56.287 -0.101 0.000 0.942 246 K CB -0.196 32.300 32.500 -0.005 0.000 0.739 246 K HN 0.539 nan 8.250 nan 0.000 0.457 247 M N 0.526 119.982 119.600 -0.240 0.000 2.495 247 M HA 0.122 4.604 4.480 0.004 0.000 0.237 247 M C 0.125 176.270 176.300 -0.259 0.000 1.131 247 M CA 0.141 55.315 55.300 -0.211 0.000 1.032 247 M CB 0.322 32.796 32.600 -0.210 0.000 1.513 247 M HN -0.016 nan 8.290 nan 0.000 0.488 248 I N 2.612 122.974 120.570 -0.347 0.000 2.587 248 I HA 0.068 4.240 4.170 0.004 0.000 0.284 248 I C -2.020 174.051 176.117 -0.077 0.000 1.134 248 I CA -1.779 59.358 61.300 -0.272 0.000 1.410 248 I CB 0.091 37.914 38.000 -0.296 0.000 1.392 248 I HN -0.226 nan 8.210 nan 0.000 0.545 249 P HA -0.019 nan 4.420 nan 0.000 0.260 249 P C 0.832 178.145 177.300 0.021 0.000 1.185 249 P CA 0.889 63.980 63.100 -0.016 0.000 0.763 249 P CB 0.483 32.170 31.700 -0.022 0.000 0.776 250 G N 2.956 111.776 108.800 0.035 0.000 2.258 250 G HA2 -0.374 3.588 3.960 0.004 0.000 0.233 250 G HA3 -0.374 3.588 3.960 0.004 0.000 0.233 250 G C 0.913 175.847 174.900 0.057 0.000 1.006 250 G CA 0.117 45.238 45.100 0.035 0.000 0.620 250 G HN 0.474 nan 8.290 nan 0.000 0.511 251 F N 2.132 122.047 119.950 -0.057 0.000 2.120 251 F HA 0.013 4.542 4.527 0.004 0.000 0.300 251 F C 2.705 178.477 175.800 -0.046 0.000 1.095 251 F CA 2.440 60.407 58.000 -0.056 0.000 1.249 251 F CB -0.121 38.834 39.000 -0.076 0.000 0.995 251 F HN 0.209 nan 8.300 nan 0.000 0.480 252 R N -0.045 120.488 120.500 0.056 0.000 2.237 252 R HA -0.116 4.226 4.340 0.004 0.000 0.219 252 R C 1.269 177.517 176.300 -0.087 0.000 1.080 252 R CA 1.091 57.176 56.100 -0.025 0.000 0.995 252 R CB -0.425 29.892 30.300 0.030 0.000 0.875 252 R HN 0.335 nan 8.270 nan 0.000 0.462 253 D N 0.514 120.863 120.400 -0.084 0.000 2.347 253 D HA 0.014 4.657 4.640 0.004 0.000 0.215 253 D C 0.662 176.892 176.300 -0.116 0.000 0.976 253 D CA 0.577 54.530 54.000 -0.079 0.000 0.884 253 D CB 0.211 40.981 40.800 -0.050 0.000 0.915 253 D HN 0.151 nan 8.370 nan 0.000 0.526 254 L N 0.946 122.051 121.223 -0.197 0.000 2.439 254 L HA 0.160 4.502 4.340 0.004 0.000 0.261 254 L C 1.198 177.950 176.870 -0.196 0.000 1.153 254 L CA -0.578 54.130 54.840 -0.219 0.000 0.808 254 L CB 0.690 42.539 42.059 -0.350 0.000 1.126 254 L HN -0.064 nan 8.230 nan 0.000 0.460 255 T N -2.489 111.974 114.554 -0.152 0.000 2.856 255 T HA 0.018 4.370 4.350 0.004 0.000 0.306 255 T C 1.241 175.858 174.700 -0.139 0.000 1.062 255 T CA -0.200 61.829 62.100 -0.117 0.000 1.083 255 T CB 1.072 69.889 68.868 -0.085 0.000 0.984 255 T HN 0.764 nan 8.240 nan 0.000 0.542 256 S N 0.046 115.685 115.700 -0.102 0.000 2.399 256 S HA -0.201 4.271 4.470 0.004 0.000 0.231 256 S C 1.818 176.369 174.600 -0.081 0.000 1.022 256 S CA 1.187 59.333 58.200 -0.090 0.000 0.983 256 S CB -0.723 62.444 63.200 -0.055 0.000 0.803 256 S HN 0.880 nan 8.310 nan 0.000 0.480 257 E N 1.195 121.353 120.200 -0.071 0.000 2.051 257 E HA -0.213 4.139 4.350 0.004 0.000 0.192 257 E C 1.367 177.927 176.600 -0.065 0.000 0.991 257 E CA 1.591 57.957 56.400 -0.056 0.000 0.799 257 E CB -0.221 29.451 29.700 -0.047 0.000 0.748 257 E HN 0.487 nan 8.360 nan 0.000 0.449 258 D N 0.140 120.486 120.400 -0.091 0.000 2.144 258 D HA -0.127 4.515 4.640 0.004 0.000 0.200 258 D C 2.030 178.255 176.300 -0.125 0.000 0.978 258 D CA 0.819 54.759 54.000 -0.099 0.000 0.833 258 D CB -0.126 40.602 40.800 -0.119 0.000 0.961 258 D HN 0.316 nan 8.370 nan 0.000 0.470 259 Q N -0.055 119.622 119.800 -0.205 0.000 2.061 259 Q HA -0.123 4.219 4.340 0.004 0.000 0.204 259 Q C 2.136 178.150 176.000 0.024 0.000 0.984 259 Q CA 0.788 56.448 55.803 -0.238 0.000 0.846 259 Q CB 0.066 28.613 28.738 -0.319 0.000 0.902 259 Q HN 0.294 nan 8.270 nan 0.000 0.421 260 I N 0.212 120.778 120.570 -0.007 0.000 2.252 260 I HA -0.192 3.980 4.170 0.004 0.000 0.245 260 I C 2.361 178.480 176.117 0.003 0.000 1.102 260 I CA 0.985 62.290 61.300 0.009 0.000 1.385 260 I CB -1.175 36.815 38.000 -0.016 0.000 1.064 260 I HN 0.054 nan 8.210 nan 0.000 0.414 261 V N 1.242 121.151 119.914 -0.009 0.000 2.287 261 V HA -0.260 3.862 4.120 0.004 0.000 0.248 261 V C 2.639 178.740 176.094 0.013 0.000 1.053 261 V CA 1.580 63.876 62.300 -0.008 0.000 1.027 261 V CB -0.533 31.281 31.823 -0.015 0.000 0.646 261 V HN 0.321 nan 8.190 nan 0.000 0.447 262 L N -0.971 120.279 121.223 0.044 0.000 2.046 262 L HA -0.173 4.169 4.340 0.004 0.000 0.208 262 L C 2.404 179.324 176.870 0.083 0.000 1.077 262 L CA 1.417 56.308 54.840 0.086 0.000 0.747 262 L CB -0.559 41.602 42.059 0.171 0.000 0.896 262 L HN 0.295 nan 8.230 nan 0.000 0.432 263 L N -0.353 120.930 121.223 0.101 0.000 2.027 263 L HA -0.206 4.137 4.340 0.004 0.000 0.206 263 L C 2.697 179.547 176.870 -0.033 0.000 1.074 263 L CA 1.411 56.277 54.840 0.043 0.000 0.745 263 L CB -0.431 41.663 42.059 0.058 0.000 0.898 263 L HN 0.189 nan 8.230 nan 0.000 0.433 264 K N -0.154 120.215 120.400 -0.050 0.000 2.057 264 K HA -0.140 4.182 4.320 0.004 0.000 0.207 264 K C 2.283 178.831 176.600 -0.087 0.000 1.049 264 K CA 1.756 57.976 56.287 -0.112 0.000 0.931 264 K CB -0.157 32.282 32.500 -0.102 0.000 0.714 264 K HN 0.379 nan 8.250 nan 0.000 0.440 265 S N 0.191 115.870 115.700 -0.035 0.000 2.461 265 S HA -0.064 4.408 4.470 0.004 0.000 0.228 265 S C 1.886 176.482 174.600 -0.007 0.000 1.005 265 S CA 1.119 59.312 58.200 -0.012 0.000 0.942 265 S CB 0.028 63.228 63.200 -0.001 0.000 0.776 265 S HN 0.255 nan 8.310 nan 0.000 0.514 266 S N 0.765 116.458 115.700 -0.012 0.000 2.511 266 S HA 0.536 5.008 4.470 0.004 0.000 0.214 266 S C 1.927 176.511 174.600 -0.027 0.000 0.997 266 S CA 0.258 58.450 58.200 -0.013 0.000 0.908 266 S CB -0.242 62.958 63.200 0.001 0.000 0.803 266 S HN 0.627 nan 8.310 nan 0.000 0.504 267 A N 2.718 125.511 122.820 -0.045 0.000 1.894 267 A HA -0.174 4.148 4.320 0.004 0.000 0.220 267 A C 2.083 179.655 177.584 -0.020 0.000 1.237 267 A CA 2.121 54.122 52.037 -0.060 0.000 0.660 267 A CB -1.176 17.727 19.000 -0.162 0.000 0.835 267 A HN 0.587 nan 8.150 nan 0.000 0.461 268 I N -0.054 120.538 120.570 0.035 0.000 2.361 268 I HA -0.179 3.993 4.170 0.004 0.000 0.251 268 I C 2.178 178.223 176.117 -0.119 0.000 1.133 268 I CA 1.826 63.094 61.300 -0.054 0.000 1.413 268 I CB -0.384 37.505 38.000 -0.185 0.000 1.073 268 I HN 0.496 nan 8.210 nan 0.000 0.424 269 E N -0.602 119.544 120.200 -0.091 0.000 2.072 269 E HA -0.156 4.196 4.350 0.004 0.000 0.191 269 E C 2.247 178.801 176.600 -0.077 0.000 0.985 269 E CA 1.503 57.836 56.400 -0.112 0.000 0.801 269 E CB -0.109 29.537 29.700 -0.089 0.000 0.750 269 E HN 0.352 nan 8.360 nan 0.000 0.452 270 V N 1.373 121.255 119.914 -0.053 0.000 2.515 270 V HA -0.212 3.910 4.120 0.004 0.000 0.250 270 V C 2.172 178.254 176.094 -0.020 0.000 1.058 270 V CA 1.228 63.500 62.300 -0.047 0.000 1.064 270 V CB -0.324 31.468 31.823 -0.051 0.000 0.675 270 V HN 0.261 nan 8.190 nan 0.000 0.461 271 I N -0.595 119.961 120.570 -0.023 0.000 2.252 271 I HA -0.285 3.887 4.170 0.004 0.000 0.245 271 I C 2.503 178.638 176.117 0.031 0.000 1.102 271 I CA 1.769 63.070 61.300 0.000 0.000 1.385 271 I CB -0.213 37.758 38.000 -0.050 0.000 1.064 271 I HN 0.272 nan 8.210 nan 0.000 0.414 272 M N -0.094 119.497 119.600 -0.015 0.000 2.117 272 M HA -0.224 4.258 4.480 0.004 0.000 0.262 272 M C 2.326 178.759 176.300 0.221 0.000 1.065 272 M CA 1.816 57.146 55.300 0.050 0.000 1.114 272 M CB -0.353 32.181 32.600 -0.109 0.000 1.361 272 M HN 0.246 nan 8.290 nan 0.000 0.408 273 L N 0.097 121.422 121.223 0.170 0.000 2.005 273 L HA -0.205 4.137 4.340 0.004 0.000 0.207 273 L C 2.817 179.843 176.870 0.260 0.000 1.072 273 L CA 1.450 56.430 54.840 0.234 0.000 0.744 273 L CB -0.703 41.396 42.059 0.068 0.000 0.895 273 L HN 0.370 nan 8.230 nan 0.000 0.433 274 R N 0.175 120.785 120.500 0.183 0.000 2.152 274 R HA -0.124 4.218 4.340 0.004 0.000 0.232 274 R C 2.128 178.689 176.300 0.434 0.000 1.117 274 R CA 1.571 57.844 56.100 0.289 0.000 0.981 274 R CB -0.760 29.702 30.300 0.270 0.000 0.870 274 R HN 0.403 nan 8.270 nan 0.000 0.451 275 S N 0.436 116.386 115.700 0.417 0.000 2.515 275 S HA -0.131 4.341 4.470 0.004 0.000 0.231 275 S C 1.658 176.635 174.600 0.628 0.000 0.987 275 S CA 0.828 59.349 58.200 0.534 0.000 0.936 275 S CB -0.565 62.871 63.200 0.393 0.000 0.766 275 S HN 0.516 nan 8.310 nan 0.000 0.528 276 N N 1.511 120.479 118.700 0.446 0.000 2.364 276 N HA -0.174 4.568 4.740 0.004 0.000 0.183 276 N C 1.740 177.404 175.510 0.256 0.000 1.022 276 N CA 1.185 54.420 53.050 0.309 0.000 0.883 276 N CB -0.182 38.405 38.487 0.167 0.000 0.965 276 N HN 0.738 nan 8.380 nan 0.000 0.438 277 E N 0.102 120.438 120.200 0.225 0.000 2.204 277 E HA -0.095 4.257 4.350 0.004 0.000 0.194 277 E C 1.512 178.313 176.600 0.336 0.000 0.989 277 E CA 1.204 57.693 56.400 0.149 0.000 0.824 277 E CB 0.115 29.779 29.700 -0.061 0.000 0.756 277 E HN 0.411 nan 8.360 nan 0.000 0.477 278 S N -0.794 115.203 115.700 0.495 0.000 2.524 278 S HA 0.075 4.547 4.470 0.004 0.000 0.215 278 S C 0.355 175.155 174.600 0.332 0.000 0.986 278 S CA -0.715 57.748 58.200 0.439 0.000 0.911 278 S CB -0.111 63.340 63.200 0.418 0.000 0.805 278 S HN 0.202 nan 8.310 nan 0.000 0.501 279 F N 3.200 123.241 119.950 0.151 0.000 2.484 279 F HA 0.517 5.046 4.527 0.003 0.000 0.360 279 F C 0.314 176.047 175.800 -0.112 0.000 1.101 279 F CA 0.339 58.233 58.000 -0.176 0.000 1.251 279 F CB 1.168 39.956 39.000 -0.353 0.000 1.132 279 F HN 0.057 nan 8.300 nan 0.000 0.570 280 T N 6.903 120.933 114.554 -0.874 0.000 2.881 280 T HA 0.308 4.660 4.350 0.004 0.000 0.290 280 T C 0.548 174.816 174.700 -0.721 0.000 1.000 280 T CA -0.734 61.044 62.100 -0.537 0.000 0.978 280 T CB 1.088 69.778 68.868 -0.297 0.000 0.997 280 T HN 0.768 nan 8.240 nan 0.000 0.443 281 M N 2.760 122.157 119.600 -0.337 0.000 2.618 281 M HA 0.091 4.573 4.480 0.004 0.000 0.240 281 M C 0.912 177.113 176.300 -0.164 0.000 1.123 281 M CA 0.230 55.407 55.300 -0.205 0.000 1.060 281 M CB 0.075 32.655 32.600 -0.033 0.000 1.535 281 M HN 0.611 nan 8.290 nan 0.000 0.507 282 D N 1.642 121.934 120.400 -0.181 0.000 2.097 282 D HA -0.139 4.504 4.640 0.004 0.000 0.195 282 D C 0.960 177.186 176.300 -0.123 0.000 0.989 282 D CA 1.467 55.394 54.000 -0.122 0.000 0.827 282 D CB -0.041 40.693 40.800 -0.110 0.000 0.966 282 D HN 0.523 nan 8.370 nan 0.000 0.456 283 D N -1.322 118.973 120.400 -0.175 0.000 2.594 283 D HA -0.007 4.635 4.640 0.004 0.000 0.256 283 D C 0.143 176.335 176.300 -0.180 0.000 1.393 283 D CA -0.194 53.723 54.000 -0.138 0.000 0.797 283 D CB 0.056 40.794 40.800 -0.103 0.000 1.110 283 D HN -0.193 nan 8.370 nan 0.000 0.495 284 M N 0.665 120.078 119.600 -0.312 0.000 2.298 284 M HA -0.168 4.314 4.480 0.004 0.000 0.196 284 M C -0.455 175.594 176.300 -0.420 0.000 0.531 284 M CA 0.682 55.758 55.300 -0.374 0.000 0.459 284 M CB -3.064 29.511 32.600 -0.042 0.000 1.279 284 M HN 0.487 nan 8.290 nan 0.000 0.915 285 S N -1.879 113.427 115.700 -0.656 0.000 2.697 285 S HA 0.817 5.290 4.470 0.004 0.000 0.289 285 S C -0.908 173.465 174.600 -0.379 0.000 1.149 285 S CA -0.907 57.115 58.200 -0.297 0.000 0.850 285 S CB 2.388 65.541 63.200 -0.078 0.000 1.151 285 S HN 0.476 nan 8.310 nan 0.000 0.491 286 W N 1.772 123.132 121.300 0.100 0.000 2.283 286 W HA 0.384 5.046 4.660 0.004 0.000 0.317 286 W C -0.670 175.875 176.519 0.042 0.000 1.042 286 W CA -0.467 56.991 57.345 0.189 0.000 1.348 286 W CB 1.408 31.116 29.460 0.414 0.000 1.216 286 W HN 0.562 nan 8.180 nan 0.000 0.404 287 T N 3.066 117.687 114.554 0.112 0.000 2.753 287 T HA 0.188 4.541 4.350 0.004 0.000 0.297 287 T C 0.095 174.732 174.700 -0.105 0.000 0.981 287 T CA -0.125 61.962 62.100 -0.022 0.000 0.956 287 T CB 0.583 69.423 68.868 -0.048 0.000 0.936 287 T HN 0.326 nan 8.240 nan 0.000 0.463 288 C N 4.236 123.404 119.300 -0.219 0.000 2.508 288 C HA 0.737 5.199 4.460 0.004 0.000 0.330 288 C C 1.564 176.450 174.990 -0.172 0.000 1.435 288 C CA -0.388 58.287 59.018 -0.572 0.000 1.712 288 C CB -1.805 25.499 27.740 -0.727 0.000 2.741 288 C HN 1.282 nan 8.230 nan 0.000 0.562 289 G N 2.870 111.664 108.800 -0.010 0.000 2.594 289 G HA2 -0.164 3.798 3.960 0.004 0.000 0.217 289 G HA3 -0.164 3.798 3.960 0.004 0.000 0.217 289 G C -0.279 174.617 174.900 -0.006 0.000 1.163 289 G CA -0.085 45.049 45.100 0.056 0.000 1.074 289 G HN 0.667 nan 8.290 nan 0.000 0.589 290 N N 1.108 119.790 118.700 -0.030 0.000 2.326 290 N HA 0.335 5.077 4.740 0.004 0.000 0.239 290 N C 1.253 176.651 175.510 -0.186 0.000 1.301 290 N CA 0.696 53.674 53.050 -0.120 0.000 0.909 290 N CB 0.337 38.723 38.487 -0.167 0.000 1.156 290 N HN 0.605 nan 8.380 nan 0.000 0.462 291 Q N -0.285 119.410 119.800 -0.175 0.000 2.248 291 Q HA -0.163 4.179 4.340 0.004 0.000 0.208 291 Q C 0.571 176.424 176.000 -0.244 0.000 0.984 291 Q CA 1.390 57.089 55.803 -0.173 0.000 0.875 291 Q CB -0.456 28.206 28.738 -0.128 0.000 0.910 291 Q HN 0.683 nan 8.270 nan 0.000 0.433 292 D N -0.409 119.764 120.400 -0.378 0.000 2.178 292 D HA -0.127 4.515 4.640 0.004 0.000 0.201 292 D C 0.533 176.551 176.300 -0.471 0.000 0.980 292 D CA 0.992 54.699 54.000 -0.488 0.000 0.842 292 D CB -0.096 40.260 40.800 -0.740 0.000 0.948 292 D HN 0.462 nan 8.370 nan 0.000 0.472 293 Y N -0.047 120.135 120.300 -0.197 0.000 2.801 293 Y HA 0.224 4.775 4.550 0.003 0.000 0.318 293 Y C 0.593 176.053 175.900 -0.733 0.000 1.073 293 Y CA -0.720 57.166 58.100 -0.356 0.000 1.360 293 Y CB 0.329 38.771 38.460 -0.030 0.000 1.220 293 Y HN -0.320 nan 8.280 nan 0.000 0.536 294 K N 1.285 121.382 120.400 -0.504 0.000 2.265 294 K HA 0.337 4.659 4.320 0.004 0.000 0.267 294 K C -1.690 174.697 176.600 -0.354 0.000 0.994 294 K CA -0.508 55.562 56.287 -0.363 0.000 0.860 294 K CB 0.667 33.071 32.500 -0.159 0.000 1.099 294 K HN 0.187 nan 8.250 nan 0.000 0.448 295 Y N 3.448 123.905 120.300 0.261 0.000 2.331 295 Y HA 0.413 4.965 4.550 0.003 0.000 0.338 295 Y C 0.342 176.471 175.900 0.381 0.000 0.976 295 Y CA -0.985 57.292 58.100 0.295 0.000 1.137 295 Y CB 1.430 40.062 38.460 0.286 0.000 1.172 295 Y HN 0.369 nan 8.280 nan 0.000 0.478 296 R N 0.932 121.674 120.500 0.404 0.000 2.875 296 R HA 0.456 4.798 4.340 0.004 0.000 0.251 296 R C 0.713 177.217 176.300 0.339 0.000 1.123 296 R CA -0.955 55.340 56.100 0.325 0.000 1.064 296 R CB 1.072 31.478 30.300 0.177 0.000 1.205 296 R HN 0.489 nan 8.270 nan 0.000 0.503 297 V N 0.787 120.869 119.914 0.279 0.000 2.324 297 V HA -0.300 3.822 4.120 0.004 0.000 0.250 297 V C 2.311 178.516 176.094 0.185 0.000 1.060 297 V CA 2.625 65.071 62.300 0.243 0.000 1.042 297 V CB -0.702 31.229 31.823 0.179 0.000 0.650 297 V HN 0.981 nan 8.190 nan 0.000 0.450 298 S N -0.478 115.313 115.700 0.152 0.000 2.419 298 S HA -0.233 4.239 4.470 0.004 0.000 0.233 298 S C 1.593 176.269 174.600 0.126 0.000 1.016 298 S CA 1.546 59.817 58.200 0.118 0.000 0.974 298 S CB -0.483 62.772 63.200 0.093 0.000 0.786 298 S HN 0.646 nan 8.310 nan 0.000 0.492 299 D N 1.374 121.873 120.400 0.165 0.000 2.183 299 D HA 0.019 4.661 4.640 0.004 0.000 0.203 299 D C 2.050 178.438 176.300 0.146 0.000 0.969 299 D CA 0.903 55.006 54.000 0.172 0.000 0.842 299 D CB -0.156 40.800 40.800 0.260 0.000 0.957 299 D HN 0.383 nan 8.370 nan 0.000 0.484 300 V N 1.531 121.537 119.914 0.153 0.000 2.453 300 V HA -0.176 3.946 4.120 0.004 0.000 0.247 300 V C 2.748 178.923 176.094 0.134 0.000 1.048 300 V CA 1.976 64.353 62.300 0.130 0.000 1.049 300 V CB -0.923 30.977 31.823 0.128 0.000 0.672 300 V HN 0.316 nan 8.190 nan 0.000 0.457 301 T N -1.685 112.940 114.554 0.119 0.000 2.915 301 T HA -0.174 4.178 4.350 0.004 0.000 0.269 301 T C 1.667 176.402 174.700 0.058 0.000 1.071 301 T CA 1.059 63.213 62.100 0.090 0.000 1.132 301 T CB -0.341 68.574 68.868 0.079 0.000 0.878 301 T HN 0.430 nan 8.240 nan 0.000 0.479 302 K N 1.124 121.563 120.400 0.065 0.000 2.525 302 K HA 0.329 4.652 4.320 0.004 0.000 0.192 302 K C 1.898 178.517 176.600 0.031 0.000 1.029 302 K CA 0.553 56.868 56.287 0.047 0.000 1.029 302 K CB -0.012 32.524 32.500 0.060 0.000 0.814 302 K HN 0.480 nan 8.250 nan 0.000 0.503 303 A N 0.048 122.888 122.820 0.033 0.000 2.387 303 A HA 0.322 4.644 4.320 0.004 0.000 0.234 303 A C 1.210 178.735 177.584 -0.098 0.000 1.253 303 A CA 0.485 52.523 52.037 0.002 0.000 0.894 303 A CB 0.146 19.176 19.000 0.051 0.000 0.963 303 A HN 0.323 nan 8.150 nan 0.000 0.508 304 G N -1.161 107.579 108.800 -0.101 0.000 2.176 304 G HA2 -0.176 3.786 3.960 0.004 0.000 0.232 304 G HA3 -0.176 3.786 3.960 0.004 0.000 0.232 304 G C 0.067 174.800 174.900 -0.278 0.000 0.986 304 G CA 0.139 45.120 45.100 -0.199 0.000 0.643 304 G HN 0.599 nan 8.290 nan 0.000 0.522 305 H N 0.876 119.930 119.070 -0.027 0.000 2.496 305 H HA 0.690 5.248 4.556 0.003 0.000 0.342 305 H C 0.762 176.087 175.328 -0.004 0.000 1.170 305 H CA 0.501 56.533 56.048 -0.027 0.000 1.274 305 H CB 1.716 31.468 29.762 -0.015 0.000 1.538 305 H HN 0.485 nan 8.280 nan 0.000 0.542 306 S N 0.696 116.482 115.700 0.143 0.000 2.747 306 S HA 0.191 4.663 4.470 0.004 0.000 0.300 306 S C 1.037 175.688 174.600 0.084 0.000 1.121 306 S CA -0.776 57.475 58.200 0.085 0.000 0.995 306 S CB 1.045 64.277 63.200 0.052 0.000 1.113 306 S HN 0.327 nan 8.310 nan 0.000 0.547 307 L N 1.071 122.335 121.223 0.067 0.000 2.265 307 L HA 0.036 4.378 4.340 0.004 0.000 0.215 307 L C 2.425 179.327 176.870 0.054 0.000 1.117 307 L CA 1.522 56.400 54.840 0.065 0.000 0.782 307 L CB -1.229 40.864 42.059 0.056 0.000 0.914 307 L HN 0.792 nan 8.230 nan 0.000 0.441 308 E N -0.848 119.379 120.200 0.045 0.000 2.265 308 E HA -0.227 4.125 4.350 0.004 0.000 0.196 308 E C 1.948 178.566 176.600 0.029 0.000 0.996 308 E CA 0.989 57.409 56.400 0.034 0.000 0.832 308 E CB -0.071 29.646 29.700 0.028 0.000 0.756 308 E HN 0.361 nan 8.360 nan 0.000 0.491 309 L N -0.190 121.053 121.223 0.032 0.000 2.349 309 L HA 0.129 4.471 4.340 0.004 0.000 0.200 309 L C 1.854 178.740 176.870 0.028 0.000 1.064 309 L CA 0.843 55.688 54.840 0.009 0.000 0.821 309 L CB 0.100 42.142 42.059 -0.029 0.000 1.027 309 L HN -0.011 nan 8.230 nan 0.000 0.476 310 I N -0.028 120.576 120.570 0.057 0.000 2.179 310 I HA -0.264 3.908 4.170 0.004 0.000 0.242 310 I C 2.279 178.466 176.117 0.117 0.000 1.088 310 I CA 1.547 62.911 61.300 0.106 0.000 1.357 310 I CB -0.432 37.647 38.000 0.130 0.000 1.051 310 I HN 0.342 nan 8.210 nan 0.000 0.409 311 E N 0.687 120.939 120.200 0.088 0.000 2.051 311 E HA -0.202 4.151 4.350 0.004 0.000 0.192 311 E C -0.469 176.175 176.600 0.072 0.000 0.991 311 E CA 1.383 57.830 56.400 0.079 0.000 0.799 311 E CB -1.022 28.715 29.700 0.061 0.000 0.748 311 E HN 0.449 nan 8.360 nan 0.000 0.449 312 P HA -0.128 nan 4.420 nan 0.000 0.221 312 P C 1.444 178.797 177.300 0.088 0.000 1.150 312 P CA 0.836 63.972 63.100 0.060 0.000 0.800 312 P CB 0.069 31.790 31.700 0.035 0.000 0.787 313 L N -0.835 120.443 121.223 0.092 0.000 2.027 313 L HA -0.129 4.213 4.340 0.004 0.000 0.206 313 L C 1.980 178.942 176.870 0.153 0.000 1.074 313 L CA 1.527 56.450 54.840 0.138 0.000 0.745 313 L CB -0.501 41.658 42.059 0.167 0.000 0.898 313 L HN -0.084 nan 8.230 nan 0.000 0.433 314 I N 0.129 120.762 120.570 0.104 0.000 2.252 314 I HA -0.312 3.860 4.170 0.004 0.000 0.245 314 I C 2.464 178.539 176.117 -0.070 0.000 1.102 314 I CA 1.334 62.618 61.300 -0.028 0.000 1.385 314 I CB -1.067 36.971 38.000 0.064 0.000 1.064 314 I HN 0.312 nan 8.210 nan 0.000 0.414 315 K N 0.598 121.008 120.400 0.018 0.000 2.097 315 K HA -0.238 4.084 4.320 0.004 0.000 0.206 315 K C 2.280 178.875 176.600 -0.007 0.000 1.049 315 K CA 1.436 57.730 56.287 0.011 0.000 0.933 315 K CB -0.311 32.214 32.500 0.042 0.000 0.717 315 K HN 0.129 nan 8.250 nan 0.000 0.442 316 F N 1.720 121.613 119.950 -0.095 0.000 2.102 316 F HA -0.229 4.300 4.527 0.003 0.000 0.298 316 F C 2.211 177.910 175.800 -0.168 0.000 1.105 316 F CA 1.437 59.379 58.000 -0.097 0.000 1.239 316 F CB -0.135 38.827 39.000 -0.064 0.000 0.991 316 F HN 0.080 nan 8.300 nan 0.000 0.474 317 Q N 0.332 119.955 119.800 -0.295 0.000 2.096 317 Q HA -0.147 4.196 4.340 0.004 0.000 0.204 317 Q C 2.574 178.227 176.000 -0.579 0.000 0.982 317 Q CA 1.835 57.236 55.803 -0.669 0.000 0.850 317 Q CB -1.114 26.715 28.738 -1.515 0.000 0.901 317 Q HN 0.419 nan 8.270 nan 0.000 0.422 318 V N 0.461 120.143 119.914 -0.386 0.000 2.343 318 V HA -0.186 3.936 4.120 0.004 0.000 0.247 318 V C 2.343 178.348 176.094 -0.148 0.000 1.051 318 V CA 1.951 64.174 62.300 -0.128 0.000 1.036 318 V CB -1.235 30.572 31.823 -0.027 0.000 0.654 318 V HN 0.450 nan 8.190 nan 0.000 0.451 319 G N -0.349 108.329 108.800 -0.203 0.000 2.422 319 G HA2 -0.238 3.724 3.960 0.004 0.000 0.218 319 G HA3 -0.238 3.724 3.960 0.004 0.000 0.218 319 G C 1.569 176.320 174.900 -0.248 0.000 1.146 319 G CA 1.079 46.063 45.100 -0.193 0.000 0.769 319 G HN 0.427 nan 8.290 nan 0.000 0.547 320 L N 0.316 121.293 121.223 -0.410 0.000 2.072 320 L HA 0.156 4.498 4.340 0.004 0.000 0.205 320 L C 2.593 179.354 176.870 -0.182 0.000 1.079 320 L CA 1.584 56.203 54.840 -0.367 0.000 0.752 320 L CB -0.339 41.378 42.059 -0.571 0.000 0.906 320 L HN -0.054 nan 8.230 nan 0.000 0.436 321 K N 0.165 120.476 120.400 -0.149 0.000 2.063 321 K HA -0.187 4.135 4.320 0.004 0.000 0.208 321 K C 2.068 178.652 176.600 -0.027 0.000 1.048 321 K CA 1.438 57.698 56.287 -0.044 0.000 0.928 321 K CB -0.240 32.279 32.500 0.032 0.000 0.713 321 K HN 0.404 nan 8.250 nan 0.000 0.442 322 K N 0.654 121.029 120.400 -0.042 0.000 2.362 322 K HA -0.018 4.304 4.320 0.004 0.000 0.200 322 K C 1.989 178.581 176.600 -0.014 0.000 1.046 322 K CA 0.508 56.782 56.287 -0.022 0.000 0.952 322 K CB -0.035 32.447 32.500 -0.030 0.000 0.753 322 K HN 0.105 nan 8.250 nan 0.000 0.466 323 L N 0.417 121.621 121.223 -0.031 0.000 2.376 323 L HA -0.065 4.277 4.340 0.004 0.000 0.219 323 L C -0.288 176.607 176.870 0.043 0.000 1.133 323 L CA 0.268 55.100 54.840 -0.015 0.000 0.816 323 L CB -0.700 41.333 42.059 -0.045 0.000 0.933 323 L HN 0.288 nan 8.230 nan 0.000 0.449 324 N N 0.589 119.318 118.700 0.049 0.000 2.688 324 N HA -0.184 4.558 4.740 0.004 0.000 0.258 324 N C -0.545 175.068 175.510 0.172 0.000 1.016 324 N CA 0.262 53.370 53.050 0.095 0.000 0.747 324 N CB -1.300 37.253 38.487 0.111 0.000 0.895 324 N HN 0.236 nan 8.380 nan 0.000 0.543 325 L N 0.529 121.829 121.223 0.128 0.000 2.461 325 L HA 0.119 4.461 4.340 0.004 0.000 0.272 325 L C 1.354 178.375 176.870 0.251 0.000 1.197 325 L CA -0.074 54.869 54.840 0.172 0.000 0.836 325 L CB 0.322 42.446 42.059 0.108 0.000 1.105 325 L HN 0.386 nan 8.230 nan 0.000 0.477 326 H N 0.985 120.146 119.070 0.152 0.000 2.607 326 H HA -0.029 4.529 4.556 0.004 0.000 0.367 326 H C 0.615 175.971 175.328 0.047 0.000 1.181 326 H CA -0.441 55.664 56.048 0.096 0.000 1.402 326 H CB 1.363 31.223 29.762 0.163 0.000 1.474 326 H HN 0.663 nan 8.280 nan 0.000 0.596 327 E N 1.546 121.837 120.200 0.152 0.000 2.160 327 E HA -0.221 4.131 4.350 0.004 0.000 0.195 327 E C 1.162 177.791 176.600 0.049 0.000 0.991 327 E CA 1.289 57.747 56.400 0.096 0.000 0.810 327 E CB 0.205 29.975 29.700 0.116 0.000 0.742 327 E HN 0.591 nan 8.360 nan 0.000 0.466 328 E N 0.684 120.879 120.200 -0.010 0.000 2.085 328 E HA -0.201 4.152 4.350 0.004 0.000 0.194 328 E C 1.856 178.313 176.600 -0.239 0.000 0.994 328 E CA 1.617 57.893 56.400 -0.207 0.000 0.801 328 E CB -0.028 29.347 29.700 -0.542 0.000 0.743 328 E HN 0.377 nan 8.360 nan 0.000 0.453 329 E N -0.856 119.248 120.200 -0.160 0.000 2.107 329 E HA -0.180 4.172 4.350 0.004 0.000 0.191 329 E C 1.906 178.501 176.600 -0.007 0.000 0.982 329 E CA 0.983 57.337 56.400 -0.077 0.000 0.809 329 E CB -0.118 29.590 29.700 0.014 0.000 0.756 329 E HN 0.323 nan 8.360 nan 0.000 0.459 330 H N 0.692 119.711 119.070 -0.084 0.000 2.321 330 H HA -0.126 4.432 4.556 0.003 0.000 0.300 330 H C 2.079 177.307 175.328 -0.167 0.000 1.087 330 H CA 2.098 58.075 56.048 -0.119 0.000 1.319 330 H CB -0.195 29.479 29.762 -0.146 0.000 1.379 330 H HN 0.110 nan 8.280 nan 0.000 0.501 331 V N -1.158 118.640 119.914 -0.193 0.000 2.515 331 V HA -0.131 3.991 4.120 0.004 0.000 0.250 331 V C 2.464 178.529 176.094 -0.048 0.000 1.058 331 V CA 1.717 63.898 62.300 -0.200 0.000 1.064 331 V CB -0.935 30.848 31.823 -0.066 0.000 0.675 331 V HN 0.366 nan 8.190 nan 0.000 0.461 332 L N -0.747 120.441 121.223 -0.058 0.000 2.093 332 L HA -0.074 4.268 4.340 0.004 0.000 0.208 332 L C 2.563 179.423 176.870 -0.016 0.000 1.085 332 L CA 1.594 56.421 54.840 -0.022 0.000 0.755 332 L CB -0.483 41.556 42.059 -0.034 0.000 0.904 332 L HN 0.375 nan 8.230 nan 0.000 0.435 333 L N -0.557 120.631 121.223 -0.057 0.000 2.056 333 L HA -0.201 4.141 4.340 0.004 0.000 0.207 333 L C 2.424 179.253 176.870 -0.068 0.000 1.078 333 L CA 1.756 56.563 54.840 -0.053 0.000 0.749 333 L CB -0.302 41.718 42.059 -0.065 0.000 0.901 333 L HN 0.175 nan 8.230 nan 0.000 0.433 334 M N -1.409 118.105 119.600 -0.144 0.000 2.175 334 M HA -0.162 4.320 4.480 0.004 0.000 0.264 334 M C 2.256 178.593 176.300 0.062 0.000 1.063 334 M CA 1.611 56.841 55.300 -0.117 0.000 1.119 334 M CB -0.526 31.874 32.600 -0.334 0.000 1.377 334 M HN 0.421 nan 8.290 nan 0.000 0.415 335 A N 0.690 123.592 122.820 0.136 0.000 1.898 335 A HA -0.120 4.202 4.320 0.004 0.000 0.216 335 A C 2.032 179.647 177.584 0.050 0.000 1.181 335 A CA 1.379 53.486 52.037 0.116 0.000 0.620 335 A CB -0.833 18.196 19.000 0.049 0.000 0.819 335 A HN 0.444 nan 8.150 nan 0.000 0.442 336 I N -0.788 119.804 120.570 0.038 0.000 2.286 336 I HA -0.287 3.885 4.170 0.004 0.000 0.248 336 I C 2.681 178.816 176.117 0.030 0.000 1.115 336 I CA 1.121 62.443 61.300 0.036 0.000 1.392 336 I CB -0.405 37.617 38.000 0.038 0.000 1.065 336 I HN 0.579 nan 8.210 nan 0.000 0.418 337 C N 1.339 120.650 119.300 0.018 0.000 2.413 337 C HA -0.166 4.296 4.460 0.004 0.000 0.276 337 C C 2.731 177.734 174.990 0.022 0.000 1.236 337 C CA 0.926 59.950 59.018 0.010 0.000 1.735 337 C CB -0.840 26.896 27.740 -0.007 0.000 2.031 337 C HN 0.412 nan 8.230 nan 0.000 0.474 338 I N 0.950 121.540 120.570 0.035 0.000 2.202 338 I HA -0.090 4.082 4.170 0.004 0.000 0.242 338 I C 1.077 177.248 176.117 0.090 0.000 1.091 338 I CA 1.196 62.525 61.300 0.048 0.000 1.368 338 I CB -0.342 37.669 38.000 0.017 0.000 1.058 338 I HN 0.098 nan 8.210 nan 0.000 0.410 339 V N 2.007 121.976 119.914 0.092 0.000 2.008 339 V HA 0.117 4.239 4.120 0.004 0.000 0.262 339 V C 0.007 176.141 176.094 0.067 0.000 1.580 339 V CA 0.035 62.402 62.300 0.111 0.000 1.515 339 V CB -0.838 31.055 31.823 0.117 0.000 1.474 339 V HN 0.157 nan 8.190 nan 0.000 0.504 340 S N 5.229 120.962 115.700 0.055 0.000 2.433 340 S HA 0.386 4.858 4.470 0.004 0.000 0.310 340 S C -1.234 173.382 174.600 0.027 0.000 1.097 340 S CA -0.927 57.294 58.200 0.034 0.000 1.103 340 S CB 1.958 65.172 63.200 0.024 0.000 0.992 340 S HN 0.471 nan 8.310 nan 0.000 0.469 341 P HA -0.047 nan 4.420 nan 0.000 0.229 341 P C 0.144 177.449 177.300 0.008 0.000 1.160 341 P CA 0.780 63.887 63.100 0.013 0.000 0.777 341 P CB -0.063 31.644 31.700 0.012 0.000 0.814 342 D N -0.414 119.992 120.400 0.009 0.000 2.889 342 D HA 0.058 4.700 4.640 0.004 0.000 0.243 342 D C 0.154 176.457 176.300 0.005 0.000 1.270 342 D CA -0.374 53.630 54.000 0.006 0.000 0.838 342 D CB -0.197 40.606 40.800 0.006 0.000 1.040 342 D HN -0.071 nan 8.370 nan 0.000 0.480 343 R N 1.859 122.363 120.500 0.006 0.000 2.346 343 R HA 0.386 4.728 4.340 0.004 0.000 0.311 343 R C -2.367 173.934 176.300 0.002 0.000 0.983 343 R CA -2.002 54.101 56.100 0.006 0.000 0.880 343 R CB 0.800 31.106 30.300 0.009 0.000 1.100 343 R HN 0.190 nan 8.270 nan 0.000 0.453 344 P HA 0.042 nan 4.420 nan 0.000 0.267 344 P C 0.535 177.834 177.300 -0.002 0.000 1.205 344 P CA 0.448 63.548 63.100 0.001 0.000 0.765 344 P CB 0.771 32.473 31.700 0.003 0.000 0.828 345 G N 1.735 110.532 108.800 -0.004 0.000 2.213 345 G HA2 -0.214 3.748 3.960 0.004 0.000 0.226 345 G HA3 -0.214 3.748 3.960 0.004 0.000 0.226 345 G C 0.081 174.974 174.900 -0.013 0.000 0.992 345 G CA -0.009 45.086 45.100 -0.008 0.000 0.632 345 G HN 0.730 nan 8.290 nan 0.000 0.511 346 V N -0.657 119.250 119.914 -0.012 0.000 2.740 346 V HA 0.600 4.723 4.120 0.004 0.000 0.303 346 V C 1.276 177.358 176.094 -0.020 0.000 1.054 346 V CA 0.517 62.806 62.300 -0.018 0.000 1.106 346 V CB 1.498 33.313 31.823 -0.014 0.000 0.957 346 V HN 0.233 nan 8.190 nan 0.000 0.486 347 Q N 1.735 121.519 119.800 -0.027 0.000 2.159 347 Q HA 0.111 4.453 4.340 0.004 0.000 0.194 347 Q C 0.647 176.632 176.000 -0.025 0.000 0.968 347 Q CA 0.977 56.765 55.803 -0.026 0.000 0.837 347 Q CB -0.084 28.636 28.738 -0.031 0.000 0.920 347 Q HN 0.968 nan 8.270 nan 0.000 0.485 348 D N 0.656 121.036 120.400 -0.032 0.000 2.564 348 D HA 0.346 4.988 4.640 0.004 0.000 0.226 348 D C 0.505 176.790 176.300 -0.025 0.000 1.149 348 D CA -0.150 53.833 54.000 -0.030 0.000 0.994 348 D CB 0.624 41.401 40.800 -0.038 0.000 1.029 348 D HN 0.121 nan 8.370 nan 0.000 0.517 349 A N 2.656 125.466 122.820 -0.017 0.000 1.933 349 A HA -0.070 4.252 4.320 0.004 0.000 0.218 349 A C 2.167 179.746 177.584 -0.008 0.000 1.175 349 A CA 1.666 53.697 52.037 -0.010 0.000 0.628 349 A CB -0.335 18.662 19.000 -0.006 0.000 0.814 349 A HN 0.522 nan 8.150 nan 0.000 0.444 350 A N -0.338 122.477 122.820 -0.009 0.000 1.902 350 A HA -0.087 4.235 4.320 0.004 0.000 0.217 350 A C 2.221 179.800 177.584 -0.008 0.000 1.181 350 A CA 1.524 53.556 52.037 -0.007 0.000 0.623 350 A CB -0.592 18.403 19.000 -0.008 0.000 0.818 350 A HN 0.546 nan 8.150 nan 0.000 0.443 351 L N -0.461 120.753 121.223 -0.016 0.000 2.027 351 L HA -0.150 4.192 4.340 0.004 0.000 0.206 351 L C 2.446 179.307 176.870 -0.014 0.000 1.074 351 L CA 1.614 56.442 54.840 -0.019 0.000 0.745 351 L CB -0.311 41.728 42.059 -0.033 0.000 0.898 351 L HN 0.437 nan 8.230 nan 0.000 0.433 352 I N -0.116 120.445 120.570 -0.015 0.000 2.208 352 I HA -0.353 3.819 4.170 0.004 0.000 0.245 352 I C 2.502 178.626 176.117 0.012 0.000 1.097 352 I CA 1.611 62.909 61.300 -0.002 0.000 1.363 352 I CB -0.362 37.637 38.000 -0.003 0.000 1.051 352 I HN 0.391 nan 8.210 nan 0.000 0.413 353 E N 1.099 121.304 120.200 0.009 0.000 2.110 353 E HA -0.231 4.121 4.350 0.004 0.000 0.193 353 E C 2.276 178.886 176.600 0.016 0.000 0.988 353 E CA 1.184 57.593 56.400 0.015 0.000 0.804 353 E CB 0.011 29.718 29.700 0.011 0.000 0.745 353 E HN 0.503 nan 8.360 nan 0.000 0.458 354 A N 0.961 123.786 122.820 0.009 0.000 1.902 354 A HA -0.153 4.169 4.320 0.004 0.000 0.217 354 A C 2.116 179.708 177.584 0.013 0.000 1.181 354 A CA 1.192 53.234 52.037 0.008 0.000 0.623 354 A CB -0.545 18.456 19.000 0.002 0.000 0.818 354 A HN 0.296 nan 8.150 nan 0.000 0.443 355 I N -0.777 119.802 120.570 0.015 0.000 2.226 355 I HA -0.293 3.879 4.170 0.004 0.000 0.245 355 I C 2.817 178.952 176.117 0.031 0.000 1.100 355 I CA 1.768 63.082 61.300 0.023 0.000 1.374 355 I CB -0.367 37.653 38.000 0.032 0.000 1.057 355 I HN 0.501 nan 8.210 nan 0.000 0.413 356 Q N 0.776 120.597 119.800 0.035 0.000 2.079 356 Q HA -0.236 4.106 4.340 0.004 0.000 0.200 356 Q C 1.702 177.727 176.000 0.042 0.000 0.974 356 Q CA 1.693 57.521 55.803 0.042 0.000 0.840 356 Q CB 0.079 28.843 28.738 0.043 0.000 0.898 356 Q HN 0.434 nan 8.270 nan 0.000 0.430 357 D N 0.044 120.465 120.400 0.035 0.000 2.123 357 D HA -0.187 4.455 4.640 0.004 0.000 0.196 357 D C 1.830 178.145 176.300 0.025 0.000 0.992 357 D CA 1.038 55.058 54.000 0.033 0.000 0.833 357 D CB -0.213 40.601 40.800 0.023 0.000 0.954 357 D HN 0.239 nan 8.370 nan 0.000 0.455 358 R N 0.273 120.786 120.500 0.021 0.000 2.096 358 R HA -0.060 4.282 4.340 0.004 0.000 0.235 358 R C 2.298 178.610 176.300 0.019 0.000 1.127 358 R CA 0.773 56.882 56.100 0.015 0.000 0.968 358 R CB -0.150 30.157 30.300 0.012 0.000 0.861 358 R HN 0.188 nan 8.270 nan 0.000 0.440 359 L N -0.369 120.870 121.223 0.027 0.000 2.072 359 L HA -0.060 4.282 4.340 0.004 0.000 0.205 359 L C 2.423 179.322 176.870 0.049 0.000 1.079 359 L CA 1.004 55.863 54.840 0.031 0.000 0.752 359 L CB -0.272 41.806 42.059 0.031 0.000 0.906 359 L HN 0.162 nan 8.230 nan 0.000 0.436 360 S N 0.122 115.861 115.700 0.065 0.000 2.368 360 S HA -0.125 4.347 4.470 0.004 0.000 0.225 360 S C 1.736 176.345 174.600 0.015 0.000 1.030 360 S CA 1.183 59.445 58.200 0.104 0.000 0.999 360 S CB -0.312 62.971 63.200 0.139 0.000 0.844 360 S HN 0.440 nan 8.310 nan 0.000 0.459 361 N N 1.138 119.833 118.700 -0.008 0.000 2.244 361 N HA -0.046 4.696 4.740 0.004 0.000 0.183 361 N C 1.712 177.207 175.510 -0.025 0.000 1.016 361 N CA 1.250 54.273 53.050 -0.045 0.000 0.866 361 N CB -0.735 37.737 38.487 -0.025 0.000 0.980 361 N HN 0.346 nan 8.380 nan 0.000 0.430 362 T N 1.791 116.352 114.554 0.011 0.000 2.737 362 T HA -0.078 4.274 4.350 0.004 0.000 0.265 362 T C 1.988 176.730 174.700 0.070 0.000 1.038 362 T CA 0.518 62.642 62.100 0.040 0.000 1.144 362 T CB -0.279 68.611 68.868 0.037 0.000 0.866 362 T HN 0.080 nan 8.240 nan 0.000 0.434 363 L N 1.132 122.391 121.223 0.059 0.000 2.017 363 L HA -0.036 4.306 4.340 0.004 0.000 0.208 363 L C 2.527 179.441 176.870 0.074 0.000 1.073 363 L CA 1.860 56.759 54.840 0.099 0.000 0.745 363 L CB -0.774 41.374 42.059 0.149 0.000 0.894 363 L HN 0.213 nan 8.230 nan 0.000 0.432 364 Q N -1.396 118.338 119.800 -0.110 0.000 2.084 364 Q HA -0.191 4.151 4.340 0.004 0.000 0.202 364 Q C 1.908 177.850 176.000 -0.097 0.000 0.978 364 Q CA 2.337 57.974 55.803 -0.277 0.000 0.844 364 Q CB -0.060 28.348 28.738 -0.549 0.000 0.898 364 Q HN 0.586 nan 8.270 nan 0.000 0.426 365 T N -0.299 114.233 114.554 -0.037 0.000 2.777 365 T HA -0.178 4.174 4.350 0.004 0.000 0.266 365 T C 1.274 175.997 174.700 0.039 0.000 1.040 365 T CA 1.290 63.387 62.100 -0.004 0.000 1.141 365 T CB -0.477 68.398 68.868 0.011 0.000 0.868 365 T HN 0.433 nan 8.240 nan 0.000 0.444 366 Y N 1.713 122.011 120.300 -0.005 0.000 2.145 366 Y HA -0.107 4.445 4.550 0.004 0.000 0.286 366 Y C 2.009 177.934 175.900 0.042 0.000 1.145 366 Y CA 0.995 59.113 58.100 0.030 0.000 1.148 366 Y CB -0.483 38.006 38.460 0.047 0.000 0.981 366 Y HN 0.156 nan 8.280 nan 0.000 0.507 367 I N 0.057 120.735 120.570 0.180 0.000 2.163 367 I HA -0.345 3.827 4.170 0.004 0.000 0.243 367 I C 2.454 178.570 176.117 -0.002 0.000 1.085 367 I CA 1.683 63.042 61.300 0.098 0.000 1.347 367 I CB -0.427 37.618 38.000 0.075 0.000 1.044 367 I HN 0.185 nan 8.210 nan 0.000 0.408 368 R N -0.436 120.049 120.500 -0.025 0.000 2.115 368 R HA -0.159 4.183 4.340 0.004 0.000 0.230 368 R C 2.403 178.672 176.300 -0.051 0.000 1.111 368 R CA 1.553 57.633 56.100 -0.033 0.000 0.976 368 R CB -0.538 29.739 30.300 -0.039 0.000 0.870 368 R HN 0.481 nan 8.270 nan 0.000 0.445 369 C N -0.001 119.243 119.300 -0.093 0.000 2.524 369 C HA 0.176 4.638 4.460 0.004 0.000 0.284 369 C C 2.095 176.982 174.990 -0.172 0.000 1.346 369 C CA 0.216 59.166 59.018 -0.114 0.000 1.739 369 C CB -0.225 27.451 27.740 -0.105 0.000 2.119 369 C HN 0.317 nan 8.230 nan 0.000 0.501 370 R N -0.630 119.666 120.500 -0.339 0.000 2.335 370 R HA 0.189 4.531 4.340 0.004 0.000 0.210 370 R C -0.015 176.187 176.300 -0.162 0.000 0.892 370 R CA 0.058 55.935 56.100 -0.372 0.000 1.048 370 R CB -0.813 28.991 30.300 -0.826 0.000 1.067 370 R HN 0.641 nan 8.270 nan 0.000 0.524 371 H N 3.476 122.434 119.070 -0.186 0.000 2.705 371 H HA 0.202 4.760 4.556 0.003 0.000 0.291 371 H C -1.921 173.402 175.328 -0.008 0.000 1.085 371 H CA -1.540 54.472 56.048 -0.060 0.000 1.357 371 H CB 1.007 30.685 29.762 -0.139 0.000 1.419 371 H HN -0.073 nan 8.280 nan 0.000 0.462 372 P HA 0.132 nan 4.420 nan 0.000 0.274 372 P C -2.639 174.749 177.300 0.146 0.000 1.231 372 P CA -1.408 61.736 63.100 0.074 0.000 0.790 372 P CB 0.894 32.607 31.700 0.021 0.000 0.951 373 P HA 0.253 nan 4.420 nan 0.000 0.274 373 P C -1.840 175.505 177.300 0.076 0.000 1.246 373 P CA -0.823 62.329 63.100 0.086 0.000 0.795 373 P CB -0.741 30.989 31.700 0.050 0.000 1.006 379 L N 0.018 121.216 121.223 -0.042 0.000 2.046 379 L HA -0.128 4.214 4.340 0.004 0.000 0.208 379 L C 2.294 179.155 176.870 -0.016 0.000 1.077 379 L CA 2.622 57.414 54.840 -0.080 0.000 0.747 379 L CB -0.818 41.110 42.059 -0.218 0.000 0.896 379 L HN 0.544 nan 8.230 nan 0.000 0.432 380 Y N 0.248 120.504 120.300 -0.073 0.000 2.128 380 Y HA -0.246 4.306 4.550 0.004 0.000 0.284 380 Y C 2.393 178.276 175.900 -0.029 0.000 1.154 380 Y CA 1.774 59.849 58.100 -0.041 0.000 1.149 380 Y CB -0.715 37.730 38.460 -0.025 0.000 0.976 380 Y HN 0.257 nan 8.280 nan 0.000 0.505 381 A N 0.284 123.069 122.820 -0.059 0.000 1.902 381 A HA -0.210 4.112 4.320 0.004 0.000 0.217 381 A C 2.224 179.723 177.584 -0.141 0.000 1.181 381 A CA 2.010 53.973 52.037 -0.123 0.000 0.623 381 A CB -0.571 18.419 19.000 -0.017 0.000 0.818 381 A HN 0.532 nan 8.150 nan 0.000 0.443 382 K N -0.982 119.358 120.400 -0.099 0.000 2.148 382 K HA -0.025 4.297 4.320 0.004 0.000 0.204 382 K C 2.024 178.560 176.600 -0.105 0.000 1.050 382 K CA 1.518 57.753 56.287 -0.086 0.000 0.942 382 K CB -0.246 32.213 32.500 -0.069 0.000 0.724 382 K HN 0.518 nan 8.250 nan 0.000 0.446 383 M N 0.351 119.865 119.600 -0.144 0.000 2.156 383 M HA -0.097 4.386 4.480 0.004 0.000 0.264 383 M C 1.892 178.093 176.300 -0.165 0.000 1.067 383 M CA 1.051 56.269 55.300 -0.137 0.000 1.131 383 M CB -0.097 32.425 32.600 -0.130 0.000 1.368 383 M HN 0.053 nan 8.290 nan 0.000 0.416 384 I N 0.373 120.769 120.570 -0.291 0.000 2.361 384 I HA -0.241 3.931 4.170 0.004 0.000 0.251 384 I C 2.425 178.469 176.117 -0.121 0.000 1.133 384 I CA 1.494 62.640 61.300 -0.256 0.000 1.413 384 I CB -1.326 36.451 38.000 -0.372 0.000 1.073 384 I HN 0.359 nan 8.210 nan 0.000 0.424 385 Q N 1.546 121.288 119.800 -0.096 0.000 2.167 385 Q HA -0.161 4.181 4.340 0.004 0.000 0.202 385 Q C 1.996 178.005 176.000 0.015 0.000 0.970 385 Q CA 1.538 57.318 55.803 -0.038 0.000 0.855 385 Q CB -0.032 28.686 28.738 -0.033 0.000 0.911 385 Q HN 0.186 nan 8.270 nan 0.000 0.438 386 K N 0.139 120.559 120.400 0.033 0.000 2.147 386 K HA -0.045 4.277 4.320 0.004 0.000 0.205 386 K C 2.000 178.701 176.600 0.170 0.000 1.049 386 K CA 0.845 57.235 56.287 0.171 0.000 0.936 386 K CB -0.338 32.248 32.500 0.143 0.000 0.722 386 K HN 0.338 nan 8.250 nan 0.000 0.446 387 L N 0.308 121.565 121.223 0.055 0.000 2.141 387 L HA -0.117 4.225 4.340 0.004 0.000 0.209 387 L C 2.454 179.321 176.870 -0.004 0.000 1.094 387 L CA 1.051 55.901 54.840 0.017 0.000 0.763 387 L CB -0.545 41.505 42.059 -0.015 0.000 0.908 387 L HN 0.079 nan 8.230 nan 0.000 0.437 388 A N -0.240 122.579 122.820 -0.001 0.000 1.929 388 A HA -0.190 4.132 4.320 0.004 0.000 0.216 388 A C 1.871 179.449 177.584 -0.010 0.000 1.176 388 A CA 1.619 53.651 52.037 -0.008 0.000 0.628 388 A CB -0.379 18.617 19.000 -0.006 0.000 0.816 388 A HN 0.310 nan 8.150 nan 0.000 0.444 389 D N -0.148 120.263 120.400 0.018 0.000 2.144 389 D HA -0.119 4.523 4.640 0.004 0.000 0.199 389 D C 1.713 177.939 176.300 -0.123 0.000 0.984 389 D CA 0.783 54.789 54.000 0.010 0.000 0.834 389 D CB -0.281 40.616 40.800 0.162 0.000 0.955 389 D HN 0.237 nan 8.370 nan 0.000 0.465 390 L N 1.022 122.138 121.223 -0.180 0.000 2.083 390 L HA -0.109 4.234 4.340 0.004 0.000 0.209 390 L C 2.261 179.031 176.870 -0.167 0.000 1.083 390 L CA 1.347 56.013 54.840 -0.291 0.000 0.752 390 L CB -0.578 41.345 42.059 -0.227 0.000 0.899 390 L HN -0.052 nan 8.230 nan 0.000 0.433 391 R N -1.005 119.439 120.500 -0.094 0.000 2.096 391 R HA -0.060 4.282 4.340 0.004 0.000 0.235 391 R C 2.281 178.548 176.300 -0.055 0.000 1.127 391 R CA 1.350 57.415 56.100 -0.059 0.000 0.968 391 R CB -1.053 29.227 30.300 -0.034 0.000 0.861 391 R HN 0.348 nan 8.270 nan 0.000 0.440 392 S N 1.297 116.962 115.700 -0.059 0.000 2.368 392 S HA 0.003 4.475 4.470 0.004 0.000 0.224 392 S C 2.114 176.680 174.600 -0.057 0.000 1.029 392 S CA 0.760 58.934 58.200 -0.044 0.000 0.988 392 S CB -0.135 63.046 63.200 -0.032 0.000 0.838 392 S HN 0.189 nan 8.310 nan 0.000 0.462 393 L N 1.846 123.006 121.223 -0.104 0.000 2.141 393 L HA -0.102 4.240 4.340 0.004 0.000 0.209 393 L C 2.523 179.345 176.870 -0.079 0.000 1.094 393 L CA 0.813 55.584 54.840 -0.116 0.000 0.763 393 L CB -0.582 41.343 42.059 -0.225 0.000 0.908 393 L HN 0.298 nan 8.230 nan 0.000 0.437 394 N N 0.236 118.888 118.700 -0.080 0.000 2.084 394 N HA -0.211 4.531 4.740 0.004 0.000 0.190 394 N C 1.740 177.261 175.510 0.019 0.000 1.030 394 N CA 1.455 54.486 53.050 -0.032 0.000 0.849 394 N CB 0.041 38.508 38.487 -0.033 0.000 1.012 394 N HN 0.236 nan 8.380 nan 0.000 0.423 395 E N 0.633 120.833 120.200 -0.001 0.000 2.058 395 E HA -0.206 4.146 4.350 0.004 0.000 0.194 395 E C 1.769 178.372 176.600 0.005 0.000 0.997 395 E CA 1.018 57.422 56.400 0.007 0.000 0.801 395 E CB -0.334 29.364 29.700 -0.002 0.000 0.746 395 E HN 0.487 nan 8.360 nan 0.000 0.450 396 E N 0.466 120.665 120.200 -0.002 0.000 2.072 396 E HA -0.185 4.167 4.350 0.004 0.000 0.191 396 E C 2.080 178.672 176.600 -0.013 0.000 0.985 396 E CA 1.194 57.590 56.400 -0.006 0.000 0.801 396 E CB -0.345 29.349 29.700 -0.009 0.000 0.750 396 E HN 0.365 nan 8.360 nan 0.000 0.452 397 H N -0.443 118.571 119.070 -0.093 0.000 2.353 397 H HA -0.078 4.480 4.556 0.003 0.000 0.300 397 H C 2.014 177.307 175.328 -0.057 0.000 1.090 397 H CA 1.731 57.700 56.048 -0.131 0.000 1.327 397 H CB -0.152 29.466 29.762 -0.240 0.000 1.383 397 H HN 0.268 nan 8.280 nan 0.000 0.508 398 S N 0.097 115.757 115.700 -0.067 0.000 2.368 398 S HA -0.122 4.350 4.470 0.004 0.000 0.225 398 S C 2.102 176.667 174.600 -0.057 0.000 1.030 398 S CA 1.457 59.631 58.200 -0.043 0.000 0.999 398 S CB -0.052 63.173 63.200 0.041 0.000 0.844 398 S HN 0.497 nan 8.310 nan 0.000 0.459 399 K N 0.420 120.788 120.400 -0.053 0.000 2.057 399 K HA -0.088 4.234 4.320 0.004 0.000 0.207 399 K C 2.545 179.088 176.600 -0.096 0.000 1.049 399 K CA 1.556 57.810 56.287 -0.054 0.000 0.931 399 K CB -0.226 32.257 32.500 -0.028 0.000 0.714 399 K HN 0.507 nan 8.250 nan 0.000 0.440 400 Q N -0.515 119.227 119.800 -0.097 0.000 2.172 400 Q HA -0.156 4.186 4.340 0.004 0.000 0.200 400 Q C 1.875 177.757 176.000 -0.197 0.000 0.964 400 Q CA 1.097 56.843 55.803 -0.095 0.000 0.855 400 Q CB -0.075 28.708 28.738 0.075 0.000 0.918 400 Q HN 0.363 nan 8.270 nan 0.000 0.444 401 Y N 1.484 121.566 120.300 -0.364 0.000 2.242 401 Y HA -0.211 4.341 4.550 0.003 0.000 0.291 401 Y C 2.412 178.112 175.900 -0.333 0.000 1.137 401 Y CA 1.573 59.443 58.100 -0.382 0.000 1.181 401 Y CB -0.028 38.163 38.460 -0.449 0.000 0.989 401 Y HN -0.085 nan 8.280 nan 0.000 0.527 402 R N -0.348 119.981 120.500 -0.285 0.000 2.083 402 R HA -0.240 4.103 4.340 0.004 0.000 0.237 402 R C 2.618 178.388 176.300 -0.885 0.000 1.137 402 R CA 1.932 57.738 56.100 -0.490 0.000 0.951 402 R CB -1.271 28.840 30.300 -0.315 0.000 0.851 402 R HN 0.596 nan 8.270 nan 0.000 0.434 403 C N 0.567 119.505 119.300 -0.603 0.000 2.413 403 C HA -0.086 4.376 4.460 0.004 0.000 0.276 403 C C 2.579 177.310 174.990 -0.432 0.000 1.248 403 C CA 0.802 59.529 59.018 -0.484 0.000 1.742 403 C CB -1.186 26.440 27.740 -0.189 0.000 2.017 403 C HN 0.667 nan 8.230 nan 0.000 0.481 404 L N 2.394 123.342 121.223 -0.458 0.000 2.042 404 L HA -0.071 4.271 4.340 0.004 0.000 0.210 404 L C 2.870 179.491 176.870 -0.415 0.000 1.076 404 L CA 2.847 57.437 54.840 -0.418 0.000 0.749 404 L CB -0.818 40.936 42.059 -0.508 0.000 0.893 404 L HN 0.621 nan 8.230 nan 0.000 0.432 405 S N -1.661 113.677 115.700 -0.603 0.000 2.469 405 S HA -0.165 4.307 4.470 0.004 0.000 0.238 405 S C 1.940 176.450 174.600 -0.149 0.000 0.998 405 S CA 0.959 58.892 58.200 -0.444 0.000 0.957 405 S CB -1.192 61.696 63.200 -0.520 0.000 0.764 405 S HN 0.536 nan 8.310 nan 0.000 0.514 406 F N 0.858 120.714 119.950 -0.156 0.000 2.558 406 F HA 0.185 4.714 4.527 0.003 0.000 0.298 406 F C 1.587 177.333 175.800 -0.089 0.000 1.119 406 F CA -0.285 57.654 58.000 -0.101 0.000 1.451 406 F CB -0.024 38.925 39.000 -0.086 0.000 1.091 406 F HN 0.274 nan 8.300 nan 0.000 0.563 407 Q N 2.221 122.061 119.800 0.066 0.000 2.286 407 Q HA 0.167 4.509 4.340 0.004 0.000 0.267 407 Q C -2.439 173.563 176.000 0.003 0.000 1.028 407 Q CA -2.002 53.809 55.803 0.014 0.000 0.901 407 Q CB 0.644 29.360 28.738 -0.036 0.000 1.183 407 Q HN -0.107 nan 8.270 nan 0.000 0.392 408 P HA -0.053 nan 4.420 nan 0.000 0.265 408 P C -0.751 176.545 177.300 -0.006 0.000 1.193 408 P CA 0.478 63.579 63.100 0.001 0.000 0.765 408 P CB 0.562 32.261 31.700 -0.001 0.000 0.823 409 E N -0.905 119.293 120.200 -0.004 0.000 3.628 409 E HA -0.269 4.083 4.350 0.004 0.000 0.309 409 E C 1.042 177.635 176.600 -0.012 0.000 0.839 409 E CA 0.685 57.083 56.400 -0.005 0.000 1.123 409 E CB -2.211 27.487 29.700 -0.003 0.000 1.568 409 E HN 0.594 nan 8.360 nan 0.000 0.440 410 C N 1.097 120.383 119.300 -0.024 0.000 2.440 410 C HA -0.117 4.345 4.460 0.004 0.000 0.278 410 C C 3.057 178.030 174.990 -0.028 0.000 1.295 410 C CA 1.608 60.601 59.018 -0.042 0.000 1.738 410 C CB -1.079 26.610 27.740 -0.085 0.000 1.987 410 C HN 0.705 nan 8.230 nan 0.000 0.492 411 S N 1.042 116.734 115.700 -0.015 0.000 2.387 411 S HA -0.246 4.226 4.470 0.004 0.000 0.230 411 S C 1.750 176.358 174.600 0.013 0.000 1.035 411 S CA 2.142 60.347 58.200 0.008 0.000 1.014 411 S CB -0.758 62.451 63.200 0.015 0.000 0.836 411 S HN 0.717 nan 8.310 nan 0.000 0.466 412 M N 0.900 120.505 119.600 0.007 0.000 2.374 412 M HA 0.042 4.524 4.480 0.004 0.000 0.264 412 M C 1.892 178.198 176.300 0.010 0.000 1.067 412 M CA 1.199 56.505 55.300 0.010 0.000 1.103 412 M CB -0.418 32.187 32.600 0.009 0.000 1.402 412 M HN 0.296 nan 8.290 nan 0.000 0.444 413 K N 0.089 120.493 120.400 0.005 0.000 2.444 413 K HA 0.223 4.545 4.320 0.004 0.000 0.193 413 K C 0.651 177.255 176.600 0.007 0.000 1.024 413 K CA 0.171 56.461 56.287 0.005 0.000 1.077 413 K CB 0.350 32.847 32.500 -0.004 0.000 0.833 413 K HN 0.292 nan 8.250 nan 0.000 0.517 414 L N -0.428 120.806 121.223 0.019 0.000 2.793 414 L HA 0.375 4.717 4.340 0.004 0.000 0.242 414 L C 0.603 177.486 176.870 0.021 0.000 1.315 414 L CA -0.878 53.983 54.840 0.036 0.000 1.263 414 L CB 0.989 43.102 42.059 0.090 0.000 2.076 414 L HN -0.033 nan 8.230 nan 0.000 0.575 415 T N -4.879 109.692 114.554 0.029 0.000 2.896 415 T HA 0.392 4.745 4.350 0.004 0.000 0.297 415 T C -2.484 172.225 174.700 0.016 0.000 1.108 415 T CA -1.670 60.435 62.100 0.008 0.000 1.004 415 T CB 1.891 70.746 68.868 -0.022 0.000 1.159 415 T HN 0.126 nan 8.240 nan 0.000 0.499 416 P HA -0.061 nan 4.420 nan 0.000 0.216 416 P C 1.641 178.932 177.300 -0.016 0.000 1.153 416 P CA 0.421 63.522 63.100 0.002 0.000 0.858 416 P CB 0.034 31.733 31.700 -0.003 0.000 0.789 417 L N -0.735 120.467 121.223 -0.035 0.000 2.056 417 L HA -0.110 4.232 4.340 0.004 0.000 0.207 417 L C 2.168 178.974 176.870 -0.107 0.000 1.078 417 L CA 1.789 56.585 54.840 -0.073 0.000 0.749 417 L CB -1.154 40.858 42.059 -0.079 0.000 0.901 417 L HN -0.191 nan 8.230 nan 0.000 0.433 418 V N -0.335 119.549 119.914 -0.050 0.000 2.343 418 V HA -0.303 3.819 4.120 0.004 0.000 0.247 418 V C 2.586 178.703 176.094 0.039 0.000 1.051 418 V CA 1.950 64.255 62.300 0.008 0.000 1.036 418 V CB -0.524 31.386 31.823 0.145 0.000 0.654 418 V HN 0.431 nan 8.190 nan 0.000 0.451 419 L N -0.246 121.024 121.223 0.078 0.000 2.079 419 L HA -0.215 4.127 4.340 0.004 0.000 0.210 419 L C 2.623 179.514 176.870 0.036 0.000 1.081 419 L CA 2.019 56.932 54.840 0.122 0.000 0.752 419 L CB -0.510 41.605 42.059 0.094 0.000 0.896 419 L HN 0.450 nan 8.230 nan 0.000 0.433 420 E N 0.056 120.231 120.200 -0.042 0.000 2.046 420 E HA -0.158 4.194 4.350 0.004 0.000 0.190 420 E C 2.252 178.756 176.600 -0.160 0.000 0.982 420 E CA 1.202 57.557 56.400 -0.075 0.000 0.800 420 E CB 0.196 29.850 29.700 -0.076 0.000 0.756 420 E HN 0.249 nan 8.360 nan 0.000 0.449 421 V N 0.409 120.136 119.914 -0.312 0.000 2.343 421 V HA -0.227 3.895 4.120 0.004 0.000 0.247 421 V C 1.887 177.621 176.094 -0.600 0.000 1.051 421 V CA 1.776 63.755 62.300 -0.535 0.000 1.036 421 V CB -0.490 30.819 31.823 -0.857 0.000 0.654 421 V HN 0.287 nan 8.190 nan 0.000 0.451 422 F N -0.208 119.586 119.950 -0.260 0.000 2.746 422 F HA 0.406 4.935 4.527 0.003 0.000 0.297 422 F C 1.615 177.249 175.800 -0.277 0.000 1.113 422 F CA 0.205 57.933 58.000 -0.453 0.000 1.367 422 F CB -0.152 38.185 39.000 -1.105 0.000 1.111 422 F HN 0.199 nan 8.300 nan 0.000 0.590 423 G N 0.000 108.830 108.800 0.049 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 45.201 45.100 0.169 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925