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 3m7r_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 VTKAGQSLEL 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 0.000 176.833 176.870 -0.062 0.000 1.165 120 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 120 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 121 R N 2.370 122.839 120.500 -0.051 0.000 2.651 121 R HA 0.305 4.648 4.340 0.004 0.000 0.282 121 R C -2.408 173.865 176.300 -0.045 0.000 1.565 121 R CA -1.419 54.648 56.100 -0.056 0.000 1.661 121 R CB 0.732 31.001 30.300 -0.050 0.000 1.189 121 R HN 0.292 nan 8.270 nan 0.000 0.621 122 P HA -0.015 nan 4.420 nan 0.000 0.265 122 P C -0.594 176.690 177.300 -0.028 0.000 1.193 122 P CA 0.083 63.164 63.100 -0.032 0.000 0.765 122 P CB 0.974 32.655 31.700 -0.032 0.000 0.823 123 K N 1.935 122.323 120.400 -0.020 0.000 2.276 123 K HA 0.217 4.539 4.320 0.004 0.000 0.259 123 K C 0.417 177.015 176.600 -0.002 0.000 1.001 123 K CA -0.622 55.657 56.287 -0.014 0.000 0.927 123 K CB 0.225 32.720 32.500 -0.009 0.000 0.969 123 K HN 0.416 nan 8.250 nan 0.000 0.490 124 L N 2.430 123.659 121.223 0.009 0.000 2.455 124 L HA -0.018 4.324 4.340 0.004 0.000 0.272 124 L C 0.926 177.811 176.870 0.026 0.000 1.174 124 L CA -0.160 54.698 54.840 0.031 0.000 0.869 124 L CB 0.464 42.561 42.059 0.064 0.000 1.130 124 L HN 0.774 nan 8.230 nan 0.000 0.474 125 S N 1.240 116.954 115.700 0.023 0.000 2.608 125 S HA 0.018 4.491 4.470 0.004 0.000 0.261 125 S C 0.915 175.529 174.600 0.024 0.000 1.314 125 S CA -0.413 57.798 58.200 0.018 0.000 0.992 125 S CB 1.220 64.428 63.200 0.013 0.000 0.935 125 S HN 0.680 nan 8.310 nan 0.000 0.564 126 E N 0.476 120.688 120.200 0.019 0.000 2.110 126 E HA -0.187 4.165 4.350 0.004 0.000 0.193 126 E C 1.899 178.512 176.600 0.022 0.000 0.988 126 E CA 1.903 58.316 56.400 0.021 0.000 0.804 126 E CB -0.380 29.329 29.700 0.016 0.000 0.745 126 E HN 0.831 nan 8.360 nan 0.000 0.458 127 E N -0.186 120.026 120.200 0.019 0.000 2.077 127 E HA -0.245 4.108 4.350 0.004 0.000 0.193 127 E C 2.098 178.712 176.600 0.023 0.000 0.989 127 E CA 1.200 57.610 56.400 0.017 0.000 0.800 127 E CB -0.046 29.662 29.700 0.013 0.000 0.746 127 E HN 0.406 nan 8.360 nan 0.000 0.452 128 Q N -0.002 119.815 119.800 0.029 0.000 2.084 128 Q HA -0.189 4.154 4.340 0.004 0.000 0.202 128 Q C 2.297 178.329 176.000 0.053 0.000 0.978 128 Q CA 1.394 57.221 55.803 0.041 0.000 0.844 128 Q CB -0.026 28.740 28.738 0.047 0.000 0.898 128 Q HN 0.379 nan 8.270 nan 0.000 0.426 129 Q N 0.134 119.967 119.800 0.055 0.000 2.119 129 Q HA -0.162 4.180 4.340 0.004 0.000 0.201 129 Q C 2.092 178.121 176.000 0.050 0.000 0.972 129 Q CA 0.995 56.837 55.803 0.065 0.000 0.847 129 Q CB -0.059 28.714 28.738 0.059 0.000 0.903 129 Q HN 0.217 nan 8.270 nan 0.000 0.433 130 R N 0.601 121.123 120.500 0.035 0.000 2.092 130 R HA -0.091 4.251 4.340 0.004 0.000 0.231 130 R C 2.065 178.376 176.300 0.018 0.000 1.119 130 R CA 0.887 57.002 56.100 0.026 0.000 0.970 130 R CB -0.082 30.230 30.300 0.019 0.000 0.864 130 R HN 0.217 nan 8.270 nan 0.000 0.440 131 I N 0.547 121.127 120.570 0.017 0.000 2.179 131 I HA -0.305 3.867 4.170 0.004 0.000 0.242 131 I C 2.183 178.301 176.117 0.002 0.000 1.088 131 I CA 1.380 62.683 61.300 0.004 0.000 1.357 131 I CB -0.214 37.791 38.000 0.009 0.000 1.051 131 I HN 0.221 nan 8.210 nan 0.000 0.409 132 I N 0.757 121.337 120.570 0.017 0.000 2.226 132 I HA -0.293 3.880 4.170 0.004 0.000 0.245 132 I C 2.818 178.944 176.117 0.014 0.000 1.100 132 I CA 1.341 62.646 61.300 0.007 0.000 1.374 132 I CB -0.512 37.503 38.000 0.026 0.000 1.057 132 I HN 0.191 nan 8.210 nan 0.000 0.413 133 A N 1.112 123.951 122.820 0.030 0.000 1.877 133 A HA -0.187 4.136 4.320 0.004 0.000 0.216 133 A C 2.312 179.911 177.584 0.025 0.000 1.186 133 A CA 1.568 53.628 52.037 0.038 0.000 0.620 133 A CB -0.834 18.192 19.000 0.043 0.000 0.822 133 A HN 0.377 nan 8.150 nan 0.000 0.443 134 I N -0.349 120.225 120.570 0.008 0.000 2.226 134 I HA -0.257 3.915 4.170 0.004 0.000 0.245 134 I C 2.340 178.441 176.117 -0.027 0.000 1.100 134 I CA 1.139 62.432 61.300 -0.011 0.000 1.374 134 I CB -0.287 37.695 38.000 -0.030 0.000 1.057 134 I HN 0.302 nan 8.210 nan 0.000 0.413 135 L N -0.020 121.186 121.223 -0.028 0.000 2.093 135 L HA -0.191 4.152 4.340 0.004 0.000 0.208 135 L C 2.487 179.406 176.870 0.081 0.000 1.085 135 L CA 1.107 55.950 54.840 0.005 0.000 0.755 135 L CB -0.427 41.643 42.059 0.019 0.000 0.904 135 L HN 0.278 nan 8.230 nan 0.000 0.435 136 L N -0.317 120.901 121.223 -0.008 0.000 2.027 136 L HA -0.231 4.111 4.340 0.004 0.000 0.206 136 L C 2.263 178.952 176.870 -0.301 0.000 1.074 136 L CA 1.447 56.192 54.840 -0.157 0.000 0.745 136 L CB -0.499 41.521 42.059 -0.065 0.000 0.898 136 L HN 0.278 nan 8.230 nan 0.000 0.433 137 D N 0.058 120.433 120.400 -0.041 0.000 2.097 137 D HA -0.193 4.450 4.640 0.004 0.000 0.195 137 D C 2.153 178.498 176.300 0.075 0.000 0.989 137 D CA 1.421 55.460 54.000 0.065 0.000 0.827 137 D CB 0.127 40.972 40.800 0.075 0.000 0.966 137 D HN 0.242 nan 8.370 nan 0.000 0.456 138 A N -0.354 122.514 122.820 0.081 0.000 1.908 138 A HA -0.259 4.063 4.320 0.004 0.000 0.218 138 A C 2.300 180.084 177.584 0.333 0.000 1.181 138 A CA 1.891 54.019 52.037 0.152 0.000 0.627 138 A CB -1.184 17.824 19.000 0.013 0.000 0.818 138 A HN 0.579 nan 8.150 nan 0.000 0.445 139 H N -1.658 117.551 119.070 0.231 0.000 2.357 139 H HA -0.152 4.407 4.556 0.004 0.000 0.301 139 H C 1.937 177.348 175.328 0.138 0.000 1.082 139 H CA 1.587 57.710 56.048 0.125 0.000 1.342 139 H CB -0.071 29.658 29.762 -0.055 0.000 1.389 139 H HN 0.597 nan 8.280 nan 0.000 0.511 140 H N 0.778 119.892 119.070 0.075 0.000 2.456 140 H HA -0.044 4.514 4.556 0.004 0.000 0.296 140 H C 1.958 177.286 175.328 0.000 0.000 1.079 140 H CA 0.882 56.925 56.048 -0.008 0.000 1.322 140 H CB 0.078 29.865 29.762 0.041 0.000 1.388 140 H HN 0.395 nan 8.280 nan 0.000 0.538 141 K N -0.026 120.464 120.400 0.151 0.000 2.361 141 K HA 0.002 4.324 4.320 0.004 0.000 0.196 141 K C 1.409 178.053 176.600 0.074 0.000 1.039 141 K CA 1.196 57.542 56.287 0.098 0.000 1.001 141 K CB 0.507 33.061 32.500 0.090 0.000 0.795 141 K HN 0.320 nan 8.250 nan 0.000 0.495 142 T N -3.224 111.383 114.554 0.088 0.000 3.040 142 T HA 0.080 4.432 4.350 0.004 0.000 0.266 142 T C -0.332 174.411 174.700 0.071 0.000 1.005 142 T CA -0.392 61.753 62.100 0.076 0.000 0.906 142 T CB -0.028 68.927 68.868 0.144 0.000 1.082 142 T HN 0.044 nan 8.240 nan 0.000 0.531 143 Y N 2.362 122.589 120.300 -0.123 0.000 2.426 143 Y HA 0.508 5.061 4.550 0.005 0.000 0.325 143 Y C -1.206 174.630 175.900 -0.106 0.000 0.989 143 Y CA -1.868 56.161 58.100 -0.119 0.000 1.284 143 Y CB 1.136 39.365 38.460 -0.386 0.000 1.104 143 Y HN 0.022 nan 8.280 nan 0.000 0.481 144 D N 8.507 128.756 120.400 -0.253 0.000 2.352 144 D HA 0.180 4.823 4.640 0.004 0.000 0.245 144 D C -1.759 174.201 176.300 -0.568 0.000 1.224 144 D CA -2.398 51.447 54.000 -0.257 0.000 0.879 144 D CB 1.462 42.169 40.800 -0.154 0.000 1.057 144 D HN 0.349 nan 8.370 nan 0.000 0.491 145 P HA -0.092 nan 4.420 nan 0.000 0.234 145 P C 0.800 177.593 177.300 -0.846 0.000 1.167 145 P CA 0.793 63.612 63.100 -0.468 0.000 0.763 145 P CB 0.069 31.719 31.700 -0.084 0.000 0.835 146 T N -6.009 108.113 114.554 -0.719 0.000 3.040 146 T HA 0.025 4.377 4.350 0.004 0.000 0.250 146 T C 0.669 175.022 174.700 -0.578 0.000 1.058 146 T CA -0.319 61.472 62.100 -0.515 0.000 0.988 146 T CB -1.112 67.591 68.868 -0.274 0.000 0.993 146 T HN 0.011 nan 8.240 nan 0.000 0.519 147 Y N 1.967 121.994 120.300 -0.454 0.000 3.491 147 Y HA -0.289 4.263 4.550 0.003 0.000 0.215 147 Y C 1.805 177.276 175.900 -0.716 0.000 1.219 147 Y CA 0.267 57.805 58.100 -0.938 0.000 1.485 147 Y CB -2.921 34.658 38.460 -1.468 0.000 1.450 147 Y HN 0.549 nan 8.280 nan 0.000 0.603 148 S N -1.799 113.705 115.700 -0.326 0.000 2.474 148 S HA -0.142 4.331 4.470 0.004 0.000 0.235 148 S C 1.295 175.784 174.600 -0.185 0.000 0.997 148 S CA 1.232 59.294 58.200 -0.230 0.000 0.949 148 S CB 0.126 63.231 63.200 -0.157 0.000 0.766 148 S HN 0.529 nan 8.310 nan 0.000 0.517 149 D N 0.419 120.737 120.400 -0.136 0.000 2.348 149 D HA 0.174 4.816 4.640 0.004 0.000 0.211 149 D C 0.951 176.930 176.300 -0.534 0.000 0.998 149 D CA 0.175 54.057 54.000 -0.196 0.000 0.873 149 D CB -0.296 40.457 40.800 -0.079 0.000 0.925 149 D HN 0.345 nan 8.370 nan 0.000 0.524 150 F N 1.425 120.826 119.950 -0.916 0.000 2.236 150 F HA -0.175 4.353 4.527 0.003 0.000 0.302 150 F C 2.498 177.867 175.800 -0.719 0.000 1.073 150 F CA 0.263 57.535 58.000 -1.213 0.000 1.336 150 F CB -1.356 37.291 39.000 -0.588 0.000 1.040 150 F HN 0.162 nan 8.300 nan 0.000 0.507 151 C N -1.086 118.047 119.300 -0.278 0.000 2.472 151 C HA -0.048 4.415 4.460 0.004 0.000 0.278 151 C C 2.099 177.078 174.990 -0.019 0.000 1.447 151 C CA 0.060 59.073 59.018 -0.008 0.000 1.773 151 C CB -1.657 26.070 27.740 -0.022 0.000 1.793 151 C HN 0.490 nan 8.230 nan 0.000 0.544 152 Q N 0.004 119.692 119.800 -0.186 0.000 2.398 152 Q HA 0.228 4.570 4.340 0.004 0.000 0.204 152 Q C 0.371 176.442 176.000 0.119 0.000 0.932 152 Q CA 0.262 56.038 55.803 -0.045 0.000 0.916 152 Q CB 0.004 28.713 28.738 -0.049 0.000 1.024 152 Q HN 0.773 nan 8.270 nan 0.000 0.504 153 F N 1.301 121.275 119.950 0.041 0.000 2.440 153 F HA 0.143 4.673 4.527 0.004 0.000 0.323 153 F C 1.069 176.934 175.800 0.108 0.000 1.192 153 F CA -1.006 56.992 58.000 -0.004 0.000 1.252 153 F CB 0.449 39.340 39.000 -0.183 0.000 1.214 153 F HN -0.130 nan 8.300 nan 0.000 0.578 154 R N 2.183 122.855 120.500 0.286 0.000 2.640 154 R HA 0.058 4.400 4.340 0.004 0.000 0.270 154 R C -2.246 174.247 176.300 0.322 0.000 1.024 154 R CA -1.264 54.965 56.100 0.215 0.000 1.085 154 R CB -0.162 30.215 30.300 0.129 0.000 0.963 154 R HN 0.247 nan 8.270 nan 0.000 0.426 155 P HA 0.014 nan 4.420 nan 0.000 0.266 155 P C -2.507 174.812 177.300 0.031 0.000 1.195 155 P CA -1.014 62.160 63.100 0.124 0.000 0.768 155 P CB 0.267 31.998 31.700 0.052 0.000 0.838 156 P HA 0.167 nan 4.420 nan 0.000 0.279 156 P C -0.792 176.433 177.300 -0.125 0.000 1.239 156 P CA -0.137 62.802 63.100 -0.269 0.000 0.789 156 P CB 0.858 32.196 31.700 -0.603 0.000 0.933 157 V N 4.698 124.580 119.914 -0.054 0.000 2.577 157 V HA 0.398 4.521 4.120 0.004 0.000 0.303 157 V C 0.243 176.325 176.094 -0.020 0.000 1.042 157 V CA -0.634 61.645 62.300 -0.034 0.000 0.872 157 V CB 2.015 33.832 31.823 -0.010 0.000 0.998 157 V HN 0.467 nan 8.190 nan 0.000 0.423 158 R N 3.161 123.648 120.500 -0.023 0.000 2.358 158 R HA 0.593 4.935 4.340 0.004 0.000 0.309 158 R C -0.424 175.873 176.300 -0.005 0.000 1.026 158 R CA -0.496 55.599 56.100 -0.008 0.000 0.909 158 R CB 1.925 32.218 30.300 -0.010 0.000 1.153 158 R HN 0.685 nan 8.270 nan 0.000 0.515 159 V N -0.098 119.817 119.914 0.001 0.000 3.083 159 V HA 0.275 4.398 4.120 0.004 0.000 0.306 159 V C 0.293 176.389 176.094 0.004 0.000 1.077 159 V CA -1.009 61.292 62.300 0.001 0.000 1.073 159 V CB 0.982 32.807 31.823 0.002 0.000 1.081 159 V HN 0.566 nan 8.190 nan 0.000 0.474 160 N N 2.263 120.964 118.700 0.003 0.000 2.399 160 N HA 0.221 4.964 4.740 0.004 0.000 0.259 160 N C -0.573 174.941 175.510 0.007 0.000 1.160 160 N CA 0.308 53.360 53.050 0.004 0.000 0.946 160 N CB 0.744 39.232 38.487 0.003 0.000 1.156 160 N HN 0.954 nan 8.380 nan 0.000 0.489 161 D N 0.626 121.032 120.400 0.010 0.000 2.952 161 D HA 0.210 4.852 4.640 0.004 0.000 0.373 161 D C 1.345 177.653 176.300 0.014 0.000 1.360 161 D CA -0.535 53.472 54.000 0.011 0.000 0.788 161 D CB -0.143 40.665 40.800 0.013 0.000 1.192 161 D HN 0.509 nan 8.370 nan 0.000 0.462 162 G N -0.172 108.635 108.800 0.012 0.000 2.485 162 G HA2 -0.200 3.762 3.960 0.004 0.000 0.221 162 G HA3 -0.200 3.762 3.960 0.004 0.000 0.221 162 G C 1.397 176.305 174.900 0.014 0.000 1.115 162 G CA 0.682 45.790 45.100 0.014 0.000 0.751 162 G HN 0.427 nan 8.290 nan 0.000 0.567 163 G N -0.172 108.636 108.800 0.012 0.000 2.650 163 G HA2 0.405 4.367 3.960 0.004 0.000 0.214 163 G HA3 0.405 4.367 3.960 0.004 0.000 0.214 163 G C 1.083 175.991 174.900 0.014 0.000 1.136 163 G CA 0.551 45.658 45.100 0.012 0.000 0.789 163 G HN 1.269 nan 8.290 nan 0.000 0.536 217 V N 4.553 124.470 119.914 0.005 0.000 2.343 217 V HA -0.121 4.001 4.120 0.004 0.000 0.247 217 V C 2.657 178.751 176.094 -0.000 0.000 1.051 217 V CA 2.677 64.978 62.300 0.001 0.000 1.036 217 V CB -1.096 30.728 31.823 0.001 0.000 0.654 217 V HN 0.936 nan 8.190 nan 0.000 0.451 218 T N 0.635 115.190 114.554 0.001 0.000 2.684 218 T HA -0.228 4.124 4.350 0.004 0.000 0.267 218 T C 1.892 176.592 174.700 -0.000 0.000 1.036 218 T CA 2.079 64.179 62.100 0.001 0.000 1.148 218 T CB -0.370 68.498 68.868 0.001 0.000 0.863 218 T HN 0.332 nan 8.240 nan 0.000 0.436 219 L N 1.211 122.435 121.223 0.001 0.000 2.056 219 L HA -0.001 4.341 4.340 0.004 0.000 0.207 219 L C 2.291 179.161 176.870 -0.000 0.000 1.078 219 L CA 1.779 56.619 54.840 0.001 0.000 0.749 219 L CB -0.644 41.416 42.059 0.003 0.000 0.901 219 L HN 0.240 nan 8.230 nan 0.000 0.433 220 E N -0.393 119.807 120.200 -0.000 0.000 2.085 220 E HA -0.245 4.107 4.350 0.004 0.000 0.194 220 E C 2.239 178.834 176.600 -0.009 0.000 0.994 220 E CA 1.798 58.196 56.400 -0.002 0.000 0.801 220 E CB -0.317 29.382 29.700 -0.002 0.000 0.743 220 E HN 0.515 nan 8.360 nan 0.000 0.453 221 L N 0.821 122.038 121.223 -0.010 0.000 2.109 221 L HA -0.133 4.209 4.340 0.004 0.000 0.207 221 L C 2.671 179.535 176.870 -0.010 0.000 1.086 221 L CA 1.125 55.957 54.840 -0.014 0.000 0.760 221 L CB -0.443 41.610 42.059 -0.011 0.000 0.910 221 L HN 0.203 nan 8.230 nan 0.000 0.437 222 S N -0.820 114.877 115.700 -0.006 0.000 2.402 222 S HA -0.207 4.266 4.470 0.004 0.000 0.229 222 S C 1.810 176.408 174.600 -0.004 0.000 1.021 222 S CA 0.997 59.194 58.200 -0.004 0.000 0.974 222 S CB -0.131 63.068 63.200 -0.002 0.000 0.800 222 S HN 0.509 nan 8.310 nan 0.000 0.484 223 Q N 0.208 120.005 119.800 -0.004 0.000 2.387 223 Q HA 0.436 4.779 4.340 0.004 0.000 0.212 223 Q C 0.366 176.364 176.000 -0.004 0.000 0.925 223 Q CA 0.145 55.947 55.803 -0.002 0.000 0.901 223 Q CB 0.037 28.775 28.738 -0.000 0.000 1.020 223 Q HN 0.396 nan 8.270 nan 0.000 0.545 224 L N 2.392 123.610 121.223 -0.007 0.000 3.829 224 L HA -0.301 4.041 4.340 0.004 0.000 0.440 224 L C 1.449 178.318 176.870 -0.002 0.000 1.192 224 L CA 0.152 54.985 54.840 -0.011 0.000 0.848 224 L CB -1.809 40.239 42.059 -0.020 0.000 1.744 224 L HN 0.335 nan 8.230 nan 0.000 0.920 225 S N -1.029 114.673 115.700 0.003 0.000 2.402 225 S HA -0.164 4.309 4.470 0.004 0.000 0.233 225 S C 1.519 176.130 174.600 0.017 0.000 1.030 225 S CA 1.463 59.668 58.200 0.008 0.000 1.003 225 S CB -0.028 63.176 63.200 0.006 0.000 0.813 225 S HN 0.546 nan 8.310 nan 0.000 0.477 226 M N 0.310 119.922 119.600 0.019 0.000 2.428 226 M HA 0.366 4.849 4.480 0.004 0.000 0.239 226 M C 1.609 177.927 176.300 0.030 0.000 1.121 226 M CA 0.092 55.415 55.300 0.038 0.000 1.019 226 M CB -0.533 32.092 32.600 0.041 0.000 1.485 226 M HN 0.381 nan 8.290 nan 0.000 0.484 227 L N 1.811 123.037 121.223 0.005 0.000 2.046 227 L HA -0.025 4.318 4.340 0.004 0.000 0.208 227 L C -0.865 175.995 176.870 -0.017 0.000 1.077 227 L CA 2.268 57.098 54.840 -0.017 0.000 0.747 227 L CB -1.645 40.399 42.059 -0.025 0.000 0.896 227 L HN 0.062 nan 8.230 nan 0.000 0.432 228 P HA -0.185 nan 4.420 nan 0.000 0.215 228 P C 1.214 178.514 177.300 0.001 0.000 1.153 228 P CA 1.654 64.760 63.100 0.010 0.000 0.853 228 P CB -0.067 31.656 31.700 0.039 0.000 0.788 229 H N -0.565 118.483 119.070 -0.037 0.000 2.299 229 H HA -0.026 4.532 4.556 0.004 0.000 0.302 229 H C 1.791 177.021 175.328 -0.164 0.000 1.078 229 H CA 1.492 57.523 56.048 -0.028 0.000 1.323 229 H CB -0.894 28.892 29.762 0.040 0.000 1.381 229 H HN -0.056 nan 8.280 nan 0.000 0.498 230 L N -0.380 120.741 121.223 -0.170 0.000 2.141 230 L HA -0.049 4.294 4.340 0.004 0.000 0.209 230 L C 2.745 179.415 176.870 -0.332 0.000 1.094 230 L CA 0.767 55.407 54.840 -0.332 0.000 0.763 230 L CB -0.554 41.361 42.059 -0.239 0.000 0.908 230 L HN 0.419 nan 8.230 nan 0.000 0.437 231 A N -0.114 122.572 122.820 -0.223 0.000 1.930 231 A HA -0.207 4.116 4.320 0.004 0.000 0.217 231 A C 1.894 179.312 177.584 -0.277 0.000 1.175 231 A CA 1.785 53.720 52.037 -0.171 0.000 0.627 231 A CB -0.386 18.566 19.000 -0.080 0.000 0.815 231 A HN 0.299 nan 8.150 nan 0.000 0.443 232 D N -0.488 119.670 120.400 -0.403 0.000 2.144 232 D HA -0.109 4.534 4.640 0.004 0.000 0.200 232 D C 1.850 177.505 176.300 -1.075 0.000 0.978 232 D CA 1.159 54.793 54.000 -0.611 0.000 0.833 232 D CB -0.338 40.111 40.800 -0.585 0.000 0.961 232 D HN 0.352 nan 8.370 nan 0.000 0.470 233 L N 0.430 120.922 121.223 -1.218 0.000 2.046 233 L HA -0.123 4.219 4.340 0.004 0.000 0.208 233 L C 2.114 178.663 176.870 -0.536 0.000 1.077 233 L CA 1.411 55.547 54.840 -1.173 0.000 0.747 233 L CB -0.528 41.008 42.059 -0.871 0.000 0.896 233 L HN -0.119 nan 8.230 nan 0.000 0.432 234 V N -1.083 118.599 119.914 -0.385 0.000 2.358 234 V HA -0.239 3.884 4.120 0.004 0.000 0.246 234 V C 2.753 178.774 176.094 -0.121 0.000 1.047 234 V CA 1.766 63.952 62.300 -0.190 0.000 1.035 234 V CB -0.516 31.229 31.823 -0.129 0.000 0.658 234 V HN 0.625 nan 8.190 nan 0.000 0.452 235 S N -1.211 114.395 115.700 -0.157 0.000 2.368 235 S HA -0.263 4.210 4.470 0.004 0.000 0.225 235 S C 1.995 176.551 174.600 -0.073 0.000 1.030 235 S CA 2.034 60.171 58.200 -0.104 0.000 0.999 235 S CB -0.434 62.698 63.200 -0.114 0.000 0.844 235 S HN 0.699 nan 8.310 nan 0.000 0.459 236 Y N 1.564 121.700 120.300 -0.273 0.000 2.145 236 Y HA -0.084 4.468 4.550 0.004 0.000 0.286 236 Y C 2.745 178.601 175.900 -0.074 0.000 1.145 236 Y CA 2.048 60.051 58.100 -0.162 0.000 1.148 236 Y CB -0.900 37.422 38.460 -0.230 0.000 0.981 236 Y HN 0.354 nan 8.280 nan 0.000 0.507 237 S N 0.097 115.837 115.700 0.066 0.000 2.382 237 S HA -0.178 4.294 4.470 0.004 0.000 0.228 237 S C 1.977 176.548 174.600 -0.048 0.000 1.027 237 S CA 1.642 59.857 58.200 0.025 0.000 0.991 237 S CB -0.687 62.557 63.200 0.075 0.000 0.823 237 S HN 0.559 nan 8.310 nan 0.000 0.469 238 I N 1.225 121.759 120.570 -0.060 0.000 2.286 238 I HA -0.216 3.956 4.170 0.004 0.000 0.248 238 I C 2.792 178.859 176.117 -0.084 0.000 1.115 238 I CA 1.333 62.589 61.300 -0.073 0.000 1.392 238 I CB -0.427 37.514 38.000 -0.098 0.000 1.065 238 I HN 0.423 nan 8.210 nan 0.000 0.418 239 Q N 0.534 120.268 119.800 -0.111 0.000 2.084 239 Q HA -0.197 4.145 4.340 0.004 0.000 0.202 239 Q C 2.195 178.121 176.000 -0.123 0.000 0.978 239 Q CA 1.126 56.859 55.803 -0.117 0.000 0.844 239 Q CB -0.058 28.596 28.738 -0.140 0.000 0.898 239 Q HN 0.352 nan 8.270 nan 0.000 0.426 240 K N 0.233 120.526 120.400 -0.178 0.000 2.097 240 K HA -0.068 4.254 4.320 0.004 0.000 0.205 240 K C 2.098 178.700 176.600 0.004 0.000 1.050 240 K CA 0.758 56.975 56.287 -0.117 0.000 0.938 240 K CB -0.501 31.907 32.500 -0.154 0.000 0.718 240 K HN 0.085 nan 8.250 nan 0.000 0.442 241 V N 1.766 121.680 119.914 0.001 0.000 2.427 241 V HA -0.190 3.932 4.120 0.004 0.000 0.248 241 V C 2.324 178.435 176.094 0.030 0.000 1.051 241 V CA 1.288 63.615 62.300 0.046 0.000 1.048 241 V CB -0.394 31.433 31.823 0.006 0.000 0.666 241 V HN 0.175 nan 8.190 nan 0.000 0.456 242 I N 0.740 121.297 120.570 -0.021 0.000 2.226 242 I HA -0.186 3.986 4.170 0.004 0.000 0.245 242 I C 2.577 178.666 176.117 -0.046 0.000 1.100 242 I CA 1.778 63.053 61.300 -0.041 0.000 1.374 242 I CB -0.872 37.110 38.000 -0.031 0.000 1.057 242 I HN 0.410 nan 8.210 nan 0.000 0.413 243 G N 0.425 109.217 108.800 -0.013 0.000 2.418 243 G HA2 -0.304 3.659 3.960 0.004 0.000 0.217 243 G HA3 -0.304 3.659 3.960 0.004 0.000 0.217 243 G C 1.593 176.500 174.900 0.011 0.000 1.158 243 G CA 0.468 45.567 45.100 -0.002 0.000 0.771 243 G HN 0.340 nan 8.290 nan 0.000 0.545 244 F N 2.442 122.336 119.950 -0.094 0.000 2.113 244 F HA 0.106 4.635 4.527 0.004 0.000 0.297 244 F C 2.771 178.450 175.800 -0.201 0.000 1.103 244 F CA 1.306 59.251 58.000 -0.093 0.000 1.248 244 F CB -0.380 38.594 39.000 -0.043 0.000 0.999 244 F HN 0.220 nan 8.300 nan 0.000 0.475 245 A N 0.519 123.151 122.820 -0.313 0.000 1.908 245 A HA -0.244 4.078 4.320 0.004 0.000 0.218 245 A C 2.218 179.242 177.584 -0.933 0.000 1.181 245 A CA 1.995 53.547 52.037 -0.808 0.000 0.627 245 A CB -0.793 17.653 19.000 -0.924 0.000 0.818 245 A HN 0.495 nan 8.150 nan 0.000 0.445 246 K N -0.990 119.140 120.400 -0.450 0.000 2.280 246 K HA -0.008 4.315 4.320 0.004 0.000 0.202 246 K C 1.576 178.113 176.600 -0.105 0.000 1.047 246 K CA 1.364 57.584 56.287 -0.112 0.000 0.942 246 K CB -0.205 32.291 32.500 -0.008 0.000 0.739 246 K HN 0.538 nan 8.250 nan 0.000 0.457 247 M N 0.530 119.986 119.600 -0.239 0.000 2.502 247 M HA 0.120 4.603 4.480 0.004 0.000 0.243 247 M C 0.186 176.328 176.300 -0.264 0.000 1.130 247 M CA 0.144 55.320 55.300 -0.208 0.000 1.055 247 M CB 0.313 32.792 32.600 -0.201 0.000 1.457 247 M HN -0.014 nan 8.290 nan 0.000 0.488 248 I N 2.695 123.045 120.570 -0.365 0.000 2.587 248 I HA 0.056 4.228 4.170 0.004 0.000 0.284 248 I C -2.028 174.042 176.117 -0.079 0.000 1.134 248 I CA -1.740 59.386 61.300 -0.291 0.000 1.410 248 I CB 0.072 37.888 38.000 -0.308 0.000 1.392 248 I HN -0.230 nan 8.210 nan 0.000 0.545 249 P HA -0.021 nan 4.420 nan 0.000 0.260 249 P C 0.836 178.150 177.300 0.023 0.000 1.185 249 P CA 0.899 63.990 63.100 -0.014 0.000 0.763 249 P CB 0.513 32.202 31.700 -0.019 0.000 0.776 250 G N 3.032 111.853 108.800 0.036 0.000 2.284 250 G HA2 -0.382 3.580 3.960 0.004 0.000 0.230 250 G HA3 -0.382 3.580 3.960 0.004 0.000 0.230 250 G C 0.949 175.881 174.900 0.054 0.000 1.021 250 G CA 0.154 45.274 45.100 0.034 0.000 0.619 250 G HN 0.473 nan 8.290 nan 0.000 0.510 251 F N 2.048 121.964 119.950 -0.057 0.000 2.120 251 F HA -0.031 4.498 4.527 0.004 0.000 0.300 251 F C 2.665 178.438 175.800 -0.045 0.000 1.095 251 F CA 2.544 60.510 58.000 -0.056 0.000 1.249 251 F CB -0.118 38.835 39.000 -0.078 0.000 0.995 251 F HN 0.220 nan 8.300 nan 0.000 0.480 252 R N 0.009 120.549 120.500 0.067 0.000 2.316 252 R HA -0.096 4.247 4.340 0.004 0.000 0.202 252 R C 1.294 177.548 176.300 -0.075 0.000 1.029 252 R CA 0.919 57.009 56.100 -0.016 0.000 1.018 252 R CB -0.352 29.974 30.300 0.043 0.000 0.888 252 R HN 0.338 nan 8.270 nan 0.000 0.471 253 D N 0.409 120.763 120.400 -0.078 0.000 2.347 253 D HA 0.002 4.644 4.640 0.004 0.000 0.213 253 D C 0.586 176.819 176.300 -0.111 0.000 0.985 253 D CA 0.600 54.556 54.000 -0.072 0.000 0.879 253 D CB 0.266 41.037 40.800 -0.047 0.000 0.919 253 D HN 0.164 nan 8.370 nan 0.000 0.526 254 L N 0.980 122.089 121.223 -0.190 0.000 2.439 254 L HA 0.157 4.499 4.340 0.004 0.000 0.261 254 L C 1.299 178.051 176.870 -0.196 0.000 1.153 254 L CA -0.579 54.130 54.840 -0.219 0.000 0.808 254 L CB 0.704 42.549 42.059 -0.356 0.000 1.126 254 L HN -0.066 nan 8.230 nan 0.000 0.460 255 T N -2.517 111.945 114.554 -0.154 0.000 2.802 255 T HA 0.011 4.364 4.350 0.004 0.000 0.305 255 T C 1.234 175.850 174.700 -0.140 0.000 1.053 255 T CA -0.158 61.872 62.100 -0.118 0.000 1.058 255 T CB 1.092 69.908 68.868 -0.086 0.000 0.988 255 T HN 0.759 nan 8.240 nan 0.000 0.539 256 S N -0.328 115.313 115.700 -0.098 0.000 2.402 256 S HA -0.162 4.311 4.470 0.004 0.000 0.229 256 S C 1.844 176.398 174.600 -0.077 0.000 1.021 256 S CA 1.160 59.309 58.200 -0.085 0.000 0.974 256 S CB -0.714 62.457 63.200 -0.050 0.000 0.800 256 S HN 0.865 nan 8.310 nan 0.000 0.484 257 E N 0.916 121.075 120.200 -0.068 0.000 2.051 257 E HA -0.194 4.158 4.350 0.004 0.000 0.192 257 E C 1.383 177.943 176.600 -0.067 0.000 0.991 257 E CA 1.514 57.881 56.400 -0.056 0.000 0.799 257 E CB -0.208 29.465 29.700 -0.046 0.000 0.748 257 E HN 0.495 nan 8.360 nan 0.000 0.449 258 D N 0.251 120.595 120.400 -0.093 0.000 2.117 258 D HA -0.136 4.506 4.640 0.004 0.000 0.198 258 D C 2.007 178.226 176.300 -0.136 0.000 0.982 258 D CA 0.840 54.776 54.000 -0.106 0.000 0.828 258 D CB -0.144 40.579 40.800 -0.127 0.000 0.967 258 D HN 0.277 nan 8.370 nan 0.000 0.464 259 Q N -0.177 119.493 119.800 -0.217 0.000 2.061 259 Q HA -0.134 4.208 4.340 0.004 0.000 0.204 259 Q C 2.105 178.115 176.000 0.017 0.000 0.984 259 Q CA 0.824 56.467 55.803 -0.266 0.000 0.846 259 Q CB 0.067 28.613 28.738 -0.319 0.000 0.902 259 Q HN 0.301 nan 8.270 nan 0.000 0.421 260 I N -0.054 120.512 120.570 -0.008 0.000 2.353 260 I HA -0.178 3.994 4.170 0.004 0.000 0.248 260 I C 2.322 178.440 176.117 0.001 0.000 1.119 260 I CA 0.902 62.209 61.300 0.011 0.000 1.417 260 I CB -1.142 36.849 38.000 -0.015 0.000 1.078 260 I HN 0.054 nan 8.210 nan 0.000 0.421 261 V N 1.273 121.179 119.914 -0.013 0.000 2.287 261 V HA -0.258 3.864 4.120 0.004 0.000 0.248 261 V C 2.630 178.727 176.094 0.006 0.000 1.053 261 V CA 1.581 63.873 62.300 -0.014 0.000 1.027 261 V CB -0.517 31.294 31.823 -0.021 0.000 0.646 261 V HN 0.321 nan 8.190 nan 0.000 0.447 262 L N -1.022 120.222 121.223 0.036 0.000 2.056 262 L HA -0.162 4.181 4.340 0.004 0.000 0.207 262 L C 2.405 179.327 176.870 0.086 0.000 1.078 262 L CA 1.385 56.274 54.840 0.081 0.000 0.749 262 L CB -0.533 41.621 42.059 0.159 0.000 0.901 262 L HN 0.296 nan 8.230 nan 0.000 0.433 263 L N -0.270 121.017 121.223 0.106 0.000 2.017 263 L HA -0.216 4.126 4.340 0.004 0.000 0.208 263 L C 2.690 179.540 176.870 -0.034 0.000 1.073 263 L CA 1.462 56.333 54.840 0.051 0.000 0.745 263 L CB -0.421 41.678 42.059 0.068 0.000 0.894 263 L HN 0.198 nan 8.230 nan 0.000 0.432 264 K N -0.199 120.166 120.400 -0.058 0.000 2.097 264 K HA -0.142 4.180 4.320 0.004 0.000 0.206 264 K C 2.300 178.832 176.600 -0.113 0.000 1.049 264 K CA 1.730 57.938 56.287 -0.132 0.000 0.933 264 K CB -0.172 32.253 32.500 -0.124 0.000 0.717 264 K HN 0.387 nan 8.250 nan 0.000 0.442 265 S N 0.383 116.053 115.700 -0.050 0.000 2.436 265 S HA -0.083 4.389 4.470 0.004 0.000 0.228 265 S C 1.992 176.584 174.600 -0.014 0.000 1.014 265 S CA 1.212 59.398 58.200 -0.023 0.000 0.950 265 S CB -0.058 63.138 63.200 -0.007 0.000 0.784 265 S HN 0.271 nan 8.310 nan 0.000 0.504 266 S N 1.110 116.802 115.700 -0.014 0.000 2.503 266 S HA 0.511 4.983 4.470 0.004 0.000 0.215 266 S C 1.964 176.549 174.600 -0.025 0.000 1.003 266 S CA 0.296 58.489 58.200 -0.011 0.000 0.910 266 S CB -0.337 62.868 63.200 0.008 0.000 0.790 266 S HN 0.660 nan 8.310 nan 0.000 0.514 267 A N 2.730 125.523 122.820 -0.045 0.000 1.870 267 A HA -0.170 4.152 4.320 0.004 0.000 0.219 267 A C 2.099 179.673 177.584 -0.017 0.000 1.224 267 A CA 2.099 54.103 52.037 -0.055 0.000 0.650 267 A CB -1.189 17.722 19.000 -0.148 0.000 0.836 267 A HN 0.586 nan 8.150 nan 0.000 0.454 268 I N 0.034 120.623 120.570 0.032 0.000 2.361 268 I HA -0.187 3.985 4.170 0.004 0.000 0.251 268 I C 2.158 178.207 176.117 -0.113 0.000 1.133 268 I CA 1.869 63.139 61.300 -0.050 0.000 1.413 268 I CB -0.419 37.469 38.000 -0.186 0.000 1.073 268 I HN 0.502 nan 8.210 nan 0.000 0.424 269 E N -0.611 119.538 120.200 -0.085 0.000 2.072 269 E HA -0.148 4.204 4.350 0.004 0.000 0.190 269 E C 2.255 178.814 176.600 -0.068 0.000 0.982 269 E CA 1.463 57.800 56.400 -0.105 0.000 0.803 269 E CB -0.123 29.528 29.700 -0.083 0.000 0.755 269 E HN 0.355 nan 8.360 nan 0.000 0.453 270 V N 1.475 121.362 119.914 -0.045 0.000 2.515 270 V HA -0.222 3.900 4.120 0.004 0.000 0.250 270 V C 2.190 178.278 176.094 -0.010 0.000 1.058 270 V CA 1.282 63.559 62.300 -0.039 0.000 1.064 270 V CB -0.351 31.449 31.823 -0.038 0.000 0.675 270 V HN 0.261 nan 8.190 nan 0.000 0.461 271 I N -0.600 119.966 120.570 -0.008 0.000 2.226 271 I HA -0.298 3.874 4.170 0.004 0.000 0.245 271 I C 2.508 178.655 176.117 0.051 0.000 1.100 271 I CA 1.806 63.120 61.300 0.022 0.000 1.374 271 I CB -0.254 37.728 38.000 -0.030 0.000 1.057 271 I HN 0.276 nan 8.210 nan 0.000 0.413 272 M N -0.058 119.543 119.600 0.002 0.000 2.117 272 M HA -0.219 4.264 4.480 0.004 0.000 0.262 272 M C 2.347 178.784 176.300 0.229 0.000 1.065 272 M CA 1.840 57.179 55.300 0.064 0.000 1.114 272 M CB -0.371 32.169 32.600 -0.100 0.000 1.361 272 M HN 0.239 nan 8.290 nan 0.000 0.408 273 L N 0.088 121.414 121.223 0.172 0.000 2.027 273 L HA -0.203 4.140 4.340 0.004 0.000 0.206 273 L C 2.831 179.846 176.870 0.242 0.000 1.074 273 L CA 1.418 56.389 54.840 0.217 0.000 0.745 273 L CB -0.698 41.386 42.059 0.042 0.000 0.898 273 L HN 0.371 nan 8.230 nan 0.000 0.433 274 R N 0.162 120.766 120.500 0.173 0.000 2.148 274 R HA -0.121 4.221 4.340 0.004 0.000 0.227 274 R C 2.184 178.739 176.300 0.426 0.000 1.103 274 R CA 1.570 57.834 56.100 0.273 0.000 0.983 274 R CB -0.804 29.654 30.300 0.263 0.000 0.874 274 R HN 0.394 nan 8.270 nan 0.000 0.451 275 S N 0.628 116.588 115.700 0.434 0.000 2.474 275 S HA -0.154 4.318 4.470 0.004 0.000 0.235 275 S C 1.704 176.696 174.600 0.653 0.000 0.997 275 S CA 0.967 59.506 58.200 0.565 0.000 0.949 275 S CB -0.622 62.838 63.200 0.432 0.000 0.766 275 S HN 0.514 nan 8.310 nan 0.000 0.517 276 N N 1.541 120.521 118.700 0.467 0.000 2.364 276 N HA -0.184 4.559 4.740 0.004 0.000 0.183 276 N C 1.758 177.434 175.510 0.278 0.000 1.022 276 N CA 1.266 54.519 53.050 0.338 0.000 0.883 276 N CB -0.194 38.421 38.487 0.212 0.000 0.965 276 N HN 0.764 nan 8.380 nan 0.000 0.438 277 E N 0.087 120.430 120.200 0.238 0.000 2.204 277 E HA -0.095 4.257 4.350 0.004 0.000 0.194 277 E C 1.671 178.483 176.600 0.353 0.000 0.989 277 E CA 1.227 57.723 56.400 0.160 0.000 0.824 277 E CB 0.108 29.775 29.700 -0.056 0.000 0.756 277 E HN 0.418 nan 8.360 nan 0.000 0.477 278 S N -0.635 115.370 115.700 0.509 0.000 2.503 278 S HA 0.038 4.510 4.470 0.004 0.000 0.215 278 S C 0.505 175.294 174.600 0.316 0.000 1.003 278 S CA -0.636 57.823 58.200 0.433 0.000 0.910 278 S CB -0.193 63.234 63.200 0.379 0.000 0.790 278 S HN 0.219 nan 8.310 nan 0.000 0.514 279 F N 3.266 123.305 119.950 0.149 0.000 2.529 279 F HA 0.485 5.015 4.527 0.004 0.000 0.365 279 F C 0.344 176.075 175.800 -0.116 0.000 1.102 279 F CA 0.433 58.312 58.000 -0.202 0.000 1.271 279 F CB 0.982 39.763 39.000 -0.366 0.000 1.120 279 F HN 0.069 nan 8.300 nan 0.000 0.579 280 T N 6.858 120.883 114.554 -0.881 0.000 2.886 280 T HA 0.317 4.670 4.350 0.004 0.000 0.292 280 T C 0.526 174.772 174.700 -0.757 0.000 1.012 280 T CA -0.751 61.017 62.100 -0.553 0.000 0.982 280 T CB 1.140 69.829 68.868 -0.298 0.000 1.018 280 T HN 0.762 nan 8.240 nan 0.000 0.451 281 M N 2.612 121.981 119.600 -0.385 0.000 2.618 281 M HA 0.099 4.581 4.480 0.004 0.000 0.240 281 M C 0.873 177.057 176.300 -0.193 0.000 1.123 281 M CA 0.207 55.352 55.300 -0.259 0.000 1.060 281 M CB 0.059 32.615 32.600 -0.073 0.000 1.535 281 M HN 0.602 nan 8.290 nan 0.000 0.507 282 D N 1.759 122.040 120.400 -0.199 0.000 2.117 282 D HA -0.149 4.493 4.640 0.004 0.000 0.197 282 D C 0.968 177.189 176.300 -0.133 0.000 0.987 282 D CA 1.493 55.413 54.000 -0.133 0.000 0.829 282 D CB -0.051 40.679 40.800 -0.116 0.000 0.961 282 D HN 0.528 nan 8.370 nan 0.000 0.460 283 D N -1.750 118.538 120.400 -0.186 0.000 2.594 283 D HA 0.011 4.653 4.640 0.004 0.000 0.256 283 D C 0.123 176.310 176.300 -0.189 0.000 1.393 283 D CA -0.200 53.712 54.000 -0.146 0.000 0.797 283 D CB 0.027 40.763 40.800 -0.107 0.000 1.110 283 D HN -0.192 nan 8.370 nan 0.000 0.495 284 M N 0.626 120.024 119.600 -0.336 0.000 2.298 284 M HA -0.160 4.322 4.480 0.004 0.000 0.196 284 M C -0.502 175.558 176.300 -0.400 0.000 0.531 284 M CA 0.675 55.734 55.300 -0.401 0.000 0.459 284 M CB -3.010 29.550 32.600 -0.066 0.000 1.279 284 M HN 0.488 nan 8.290 nan 0.000 0.915 285 S N -1.907 113.424 115.700 -0.615 0.000 2.661 285 S HA 0.801 5.274 4.470 0.004 0.000 0.285 285 S C -0.876 173.528 174.600 -0.327 0.000 1.138 285 S CA -0.902 57.140 58.200 -0.264 0.000 0.855 285 S CB 2.306 65.468 63.200 -0.064 0.000 1.136 285 S HN 0.466 nan 8.310 nan 0.000 0.484 286 W N 1.962 123.351 121.300 0.147 0.000 2.317 286 W HA 0.356 5.018 4.660 0.004 0.000 0.327 286 W C -0.576 175.962 176.519 0.031 0.000 1.036 286 W CA -0.464 57.009 57.345 0.213 0.000 1.419 286 W CB 1.158 30.870 29.460 0.420 0.000 1.253 286 W HN 0.561 nan 8.180 nan 0.000 0.392 287 T N 3.042 117.649 114.554 0.088 0.000 2.738 287 T HA 0.168 4.521 4.350 0.004 0.000 0.298 287 T C 0.342 174.970 174.700 -0.120 0.000 0.962 287 T CA -0.107 61.969 62.100 -0.040 0.000 0.972 287 T CB 0.597 69.434 68.868 -0.052 0.000 0.928 287 T HN 0.364 nan 8.240 nan 0.000 0.474 288 C N 3.762 122.921 119.300 -0.235 0.000 2.638 288 C HA 0.732 5.194 4.460 0.004 0.000 0.282 288 C C 1.501 176.390 174.990 -0.168 0.000 1.473 288 C CA -0.487 58.225 59.018 -0.509 0.000 1.781 288 C CB -1.642 25.706 27.740 -0.654 0.000 2.780 288 C HN 1.215 nan 8.230 nan 0.000 0.531 289 G N 2.117 110.896 108.800 -0.036 0.000 2.288 289 G HA2 0.028 3.990 3.960 0.004 0.000 0.227 289 G HA3 0.028 3.990 3.960 0.004 0.000 0.227 289 G C -0.719 174.210 174.900 0.048 0.000 1.339 289 G CA -0.310 44.803 45.100 0.022 0.000 1.057 289 G HN 0.423 nan 8.290 nan 0.000 0.470 290 N N 0.449 119.209 118.700 0.099 0.000 2.255 290 N HA 0.236 4.979 4.740 0.004 0.000 0.253 290 N C 1.501 177.024 175.510 0.021 0.000 1.313 290 N CA 0.714 53.800 53.050 0.060 0.000 0.912 290 N CB 0.197 38.727 38.487 0.073 0.000 1.145 290 N HN 0.611 nan 8.380 nan 0.000 0.511 291 Q N -0.574 119.213 119.800 -0.021 0.000 2.173 291 Q HA -0.206 4.136 4.340 0.004 0.000 0.208 291 Q C 0.889 176.810 176.000 -0.131 0.000 0.989 291 Q CA 1.755 57.519 55.803 -0.064 0.000 0.872 291 Q CB -0.815 27.891 28.738 -0.053 0.000 0.909 291 Q HN 0.667 nan 8.270 nan 0.000 0.420 292 D N -0.090 120.206 120.400 -0.173 0.000 2.149 292 D HA -0.145 4.497 4.640 0.004 0.000 0.198 292 D C 0.630 176.546 176.300 -0.639 0.000 0.990 292 D CA 1.106 54.854 54.000 -0.420 0.000 0.839 292 D CB -0.166 40.301 40.800 -0.555 0.000 0.948 292 D HN 0.445 nan 8.370 nan 0.000 0.460 293 Y N -0.148 120.055 120.300 -0.161 0.000 2.756 293 Y HA 0.259 4.811 4.550 0.003 0.000 0.300 293 Y C 0.472 175.936 175.900 -0.726 0.000 1.113 293 Y CA -0.482 57.430 58.100 -0.312 0.000 1.291 293 Y CB 0.231 38.670 38.460 -0.034 0.000 1.175 293 Y HN -0.306 nan 8.280 nan 0.000 0.534 294 K N 1.092 121.198 120.400 -0.491 0.000 2.265 294 K HA 0.365 4.687 4.320 0.004 0.000 0.267 294 K C -1.665 174.736 176.600 -0.331 0.000 0.994 294 K CA -0.523 55.543 56.287 -0.369 0.000 0.860 294 K CB 0.577 32.992 32.500 -0.142 0.000 1.099 294 K HN 0.204 nan 8.250 nan 0.000 0.448 295 Y N 3.848 124.291 120.300 0.238 0.000 2.342 295 Y HA 0.387 4.939 4.550 0.003 0.000 0.338 295 Y C 0.325 176.441 175.900 0.360 0.000 0.965 295 Y CA -1.058 57.204 58.100 0.271 0.000 1.159 295 Y CB 1.242 39.870 38.460 0.280 0.000 1.157 295 Y HN 0.335 nan 8.280 nan 0.000 0.486 296 R N 1.070 121.793 120.500 0.372 0.000 2.782 296 R HA 0.411 4.754 4.340 0.004 0.000 0.258 296 R C 0.801 177.291 176.300 0.317 0.000 1.055 296 R CA -0.905 55.376 56.100 0.301 0.000 1.065 296 R CB 1.163 31.559 30.300 0.159 0.000 1.172 296 R HN 0.493 nan 8.270 nan 0.000 0.510 297 V N 0.828 120.906 119.914 0.273 0.000 2.317 297 V HA -0.312 3.810 4.120 0.004 0.000 0.251 297 V C 2.381 178.573 176.094 0.164 0.000 1.065 297 V CA 2.610 65.051 62.300 0.236 0.000 1.049 297 V CB -0.750 31.177 31.823 0.174 0.000 0.651 297 V HN 0.986 nan 8.190 nan 0.000 0.450 298 S N -0.392 115.387 115.700 0.131 0.000 2.399 298 S HA -0.239 4.234 4.470 0.004 0.000 0.231 298 S C 1.627 176.284 174.600 0.095 0.000 1.022 298 S CA 1.590 59.846 58.200 0.094 0.000 0.983 298 S CB -0.496 62.747 63.200 0.073 0.000 0.803 298 S HN 0.652 nan 8.310 nan 0.000 0.480 299 D N 1.357 121.836 120.400 0.132 0.000 2.183 299 D HA 0.015 4.657 4.640 0.004 0.000 0.203 299 D C 2.078 178.437 176.300 0.098 0.000 0.969 299 D CA 0.980 55.058 54.000 0.131 0.000 0.842 299 D CB -0.168 40.762 40.800 0.217 0.000 0.957 299 D HN 0.388 nan 8.370 nan 0.000 0.484 300 V N 1.543 121.522 119.914 0.107 0.000 2.548 300 V HA -0.171 3.951 4.120 0.004 0.000 0.249 300 V C 2.741 178.854 176.094 0.031 0.000 1.055 300 V CA 1.963 64.292 62.300 0.048 0.000 1.065 300 V CB -0.914 30.948 31.823 0.065 0.000 0.681 300 V HN 0.314 nan 8.190 nan 0.000 0.462 301 T N -1.820 112.764 114.554 0.049 0.000 2.951 301 T HA -0.158 4.194 4.350 0.004 0.000 0.268 301 T C 1.715 176.425 174.700 0.017 0.000 1.073 301 T CA 1.006 63.124 62.100 0.029 0.000 1.134 301 T CB -0.325 68.566 68.868 0.038 0.000 0.884 301 T HN 0.411 nan 8.240 nan 0.000 0.479 302 K N 1.203 121.618 120.400 0.026 0.000 2.439 302 K HA 0.283 4.606 4.320 0.004 0.000 0.197 302 K C 1.960 178.563 176.600 0.005 0.000 1.041 302 K CA 0.656 56.953 56.287 0.017 0.000 0.970 302 K CB -0.080 32.436 32.500 0.028 0.000 0.773 302 K HN 0.477 nan 8.250 nan 0.000 0.479 303 A N 0.171 122.989 122.820 -0.004 0.000 2.379 303 A HA 0.286 4.609 4.320 0.004 0.000 0.236 303 A C 1.186 178.747 177.584 -0.039 0.000 1.272 303 A CA 0.473 52.496 52.037 -0.023 0.000 0.886 303 A CB -0.093 18.884 19.000 -0.039 0.000 0.962 303 A HN 0.330 nan 8.150 nan 0.000 0.504 304 G N -1.049 107.731 108.800 -0.033 0.000 2.143 304 G HA2 -0.220 3.742 3.960 0.004 0.000 0.249 304 G HA3 -0.220 3.742 3.960 0.004 0.000 0.249 304 G C 0.025 174.887 174.900 -0.063 0.000 0.981 304 G CA 0.234 45.304 45.100 -0.050 0.000 0.665 304 G HN 0.477 nan 8.290 nan 0.000 0.528 305 Q N 0.384 120.156 119.800 -0.047 0.000 2.259 305 Q HA 0.586 4.928 4.340 0.004 0.000 0.246 305 Q C 0.417 176.401 176.000 -0.027 0.000 0.920 305 Q CA 0.054 55.827 55.803 -0.049 0.000 0.895 305 Q CB 1.628 30.346 28.738 -0.033 0.000 1.220 305 Q HN 0.330 nan 8.270 nan 0.000 0.439 306 S N 0.624 116.305 115.700 -0.033 0.000 2.610 306 S HA 0.215 4.687 4.470 0.004 0.000 0.273 306 S C 1.027 175.633 174.600 0.010 0.000 1.274 306 S CA -0.542 57.649 58.200 -0.014 0.000 1.023 306 S CB 0.465 63.649 63.200 -0.027 0.000 0.962 306 S HN 0.479 nan 8.310 nan 0.000 0.523 307 L N 3.665 124.900 121.223 0.020 0.000 2.275 307 L HA 0.081 4.423 4.340 0.004 0.000 0.215 307 L C 2.250 179.140 176.870 0.033 0.000 1.119 307 L CA 1.478 56.340 54.840 0.036 0.000 0.790 307 L CB -0.687 41.394 42.059 0.036 0.000 0.919 307 L HN 0.754 nan 8.230 nan 0.000 0.443 308 E N -0.883 119.328 120.200 0.018 0.000 2.333 308 E HA -0.211 4.141 4.350 0.004 0.000 0.198 308 E C 1.884 178.494 176.600 0.017 0.000 1.007 308 E CA 0.829 57.238 56.400 0.014 0.000 0.845 308 E CB 0.008 29.709 29.700 0.003 0.000 0.766 308 E HN 0.348 nan 8.360 nan 0.000 0.507 309 L N -0.226 121.008 121.223 0.019 0.000 2.349 309 L HA 0.117 4.459 4.340 0.004 0.000 0.200 309 L C 1.865 178.767 176.870 0.054 0.000 1.064 309 L CA 0.859 55.713 54.840 0.024 0.000 0.821 309 L CB 0.042 42.108 42.059 0.011 0.000 1.027 309 L HN -0.025 nan 8.230 nan 0.000 0.476 310 I N 0.044 120.657 120.570 0.071 0.000 2.208 310 I HA -0.281 3.891 4.170 0.004 0.000 0.245 310 I C 2.270 178.470 176.117 0.138 0.000 1.097 310 I CA 1.617 62.993 61.300 0.127 0.000 1.363 310 I CB -0.471 37.609 38.000 0.134 0.000 1.051 310 I HN 0.363 nan 8.210 nan 0.000 0.413 311 E N 0.717 120.975 120.200 0.098 0.000 2.051 311 E HA -0.199 4.153 4.350 0.004 0.000 0.192 311 E C -0.455 176.196 176.600 0.085 0.000 0.991 311 E CA 1.406 57.859 56.400 0.088 0.000 0.799 311 E CB -1.015 28.723 29.700 0.064 0.000 0.748 311 E HN 0.448 nan 8.360 nan 0.000 0.449 312 P HA -0.141 nan 4.420 nan 0.000 0.218 312 P C 1.439 178.804 177.300 0.108 0.000 1.149 312 P CA 0.863 64.007 63.100 0.075 0.000 0.817 312 P CB 0.065 31.794 31.700 0.049 0.000 0.785 313 L N -0.826 120.467 121.223 0.116 0.000 2.017 313 L HA -0.145 4.197 4.340 0.004 0.000 0.208 313 L C 2.014 178.991 176.870 0.178 0.000 1.073 313 L CA 1.593 56.532 54.840 0.166 0.000 0.745 313 L CB -0.548 41.633 42.059 0.204 0.000 0.894 313 L HN -0.088 nan 8.230 nan 0.000 0.432 314 I N 0.186 120.832 120.570 0.127 0.000 2.226 314 I HA -0.332 3.840 4.170 0.004 0.000 0.245 314 I C 2.502 178.585 176.117 -0.056 0.000 1.100 314 I CA 1.411 62.701 61.300 -0.018 0.000 1.374 314 I CB -1.108 36.940 38.000 0.079 0.000 1.057 314 I HN 0.348 nan 8.210 nan 0.000 0.413 315 K N 0.371 120.791 120.400 0.034 0.000 2.103 315 K HA -0.241 4.081 4.320 0.004 0.000 0.207 315 K C 2.306 178.910 176.600 0.007 0.000 1.048 315 K CA 1.464 57.766 56.287 0.025 0.000 0.930 315 K CB -0.274 32.257 32.500 0.052 0.000 0.716 315 K HN 0.154 nan 8.250 nan 0.000 0.444 316 F N 1.858 121.761 119.950 -0.079 0.000 2.134 316 F HA -0.219 4.310 4.527 0.004 0.000 0.299 316 F C 2.296 178.008 175.800 -0.146 0.000 1.097 316 F CA 1.365 59.317 58.000 -0.080 0.000 1.264 316 F CB -0.102 38.870 39.000 -0.047 0.000 1.001 316 F HN 0.060 nan 8.300 nan 0.000 0.479 317 Q N 0.392 120.045 119.800 -0.245 0.000 2.061 317 Q HA -0.151 4.191 4.340 0.004 0.000 0.204 317 Q C 2.578 178.281 176.000 -0.494 0.000 0.984 317 Q CA 1.849 57.291 55.803 -0.602 0.000 0.846 317 Q CB -1.121 26.724 28.738 -1.489 0.000 0.902 317 Q HN 0.419 nan 8.270 nan 0.000 0.421 318 V N 0.518 120.243 119.914 -0.315 0.000 2.295 318 V HA -0.203 3.920 4.120 0.004 0.000 0.246 318 V C 2.355 178.378 176.094 -0.118 0.000 1.049 318 V CA 1.988 64.246 62.300 -0.070 0.000 1.024 318 V CB -1.274 30.554 31.823 0.008 0.000 0.648 318 V HN 0.461 nan 8.190 nan 0.000 0.447 319 G N -0.264 108.425 108.800 -0.185 0.000 2.422 319 G HA2 -0.254 3.708 3.960 0.004 0.000 0.218 319 G HA3 -0.254 3.708 3.960 0.004 0.000 0.218 319 G C 1.573 176.326 174.900 -0.244 0.000 1.146 319 G CA 1.144 46.131 45.100 -0.189 0.000 0.769 319 G HN 0.440 nan 8.290 nan 0.000 0.547 320 L N 0.308 121.290 121.223 -0.403 0.000 2.093 320 L HA 0.147 4.489 4.340 0.004 0.000 0.208 320 L C 2.556 179.332 176.870 -0.157 0.000 1.085 320 L CA 1.616 56.245 54.840 -0.352 0.000 0.755 320 L CB -0.371 41.367 42.059 -0.535 0.000 0.904 320 L HN -0.054 nan 8.230 nan 0.000 0.435 321 K N 0.292 120.623 120.400 -0.114 0.000 2.032 321 K HA -0.183 4.139 4.320 0.004 0.000 0.209 321 K C 2.055 178.648 176.600 -0.011 0.000 1.048 321 K CA 1.534 57.812 56.287 -0.015 0.000 0.927 321 K CB -0.313 32.221 32.500 0.057 0.000 0.712 321 K HN 0.408 nan 8.250 nan 0.000 0.441 322 K N 0.800 121.183 120.400 -0.029 0.000 2.360 322 K HA -0.053 4.269 4.320 0.004 0.000 0.201 322 K C 1.997 178.592 176.600 -0.008 0.000 1.046 322 K CA 0.585 56.864 56.287 -0.014 0.000 0.940 322 K CB -0.090 32.395 32.500 -0.025 0.000 0.748 322 K HN 0.130 nan 8.250 nan 0.000 0.465 323 L N 0.381 121.588 121.223 -0.026 0.000 2.376 323 L HA -0.074 4.269 4.340 0.004 0.000 0.219 323 L C -0.205 176.694 176.870 0.048 0.000 1.133 323 L CA 0.430 55.262 54.840 -0.014 0.000 0.816 323 L CB -0.757 41.275 42.059 -0.045 0.000 0.933 323 L HN 0.347 nan 8.230 nan 0.000 0.449 324 N N 0.445 119.181 118.700 0.061 0.000 2.714 324 N HA -0.188 4.554 4.740 0.004 0.000 0.252 324 N C -0.448 175.180 175.510 0.197 0.000 1.014 324 N CA -0.110 53.008 53.050 0.114 0.000 0.735 324 N CB -1.352 37.214 38.487 0.132 0.000 0.924 324 N HN 0.261 nan 8.380 nan 0.000 0.540 325 L N 0.729 122.040 121.223 0.147 0.000 2.485 325 L HA 0.094 4.436 4.340 0.004 0.000 0.275 325 L C 1.357 178.390 176.870 0.272 0.000 1.207 325 L CA 0.054 55.008 54.840 0.189 0.000 0.855 325 L CB 0.238 42.371 42.059 0.124 0.000 1.114 325 L HN 0.333 nan 8.230 nan 0.000 0.485 326 H N 1.042 120.220 119.070 0.180 0.000 2.671 326 H HA -0.031 4.528 4.556 0.004 0.000 0.372 326 H C 0.631 175.990 175.328 0.051 0.000 1.227 326 H CA -0.450 55.665 56.048 0.112 0.000 1.426 326 H CB 1.325 31.199 29.762 0.186 0.000 1.480 326 H HN 0.662 nan 8.280 nan 0.000 0.611 327 E N 1.388 121.677 120.200 0.148 0.000 2.153 327 E HA -0.208 4.144 4.350 0.004 0.000 0.194 327 E C 1.176 177.798 176.600 0.037 0.000 0.988 327 E CA 1.182 57.633 56.400 0.085 0.000 0.811 327 E CB 0.208 29.969 29.700 0.101 0.000 0.746 327 E HN 0.585 nan 8.360 nan 0.000 0.466 328 E N 0.686 120.868 120.200 -0.030 0.000 2.085 328 E HA -0.198 4.154 4.350 0.004 0.000 0.194 328 E C 1.847 178.300 176.600 -0.246 0.000 0.994 328 E CA 1.577 57.838 56.400 -0.231 0.000 0.801 328 E CB -0.013 29.310 29.700 -0.629 0.000 0.743 328 E HN 0.363 nan 8.360 nan 0.000 0.453 329 E N -0.838 119.263 120.200 -0.165 0.000 2.107 329 E HA -0.182 4.170 4.350 0.004 0.000 0.191 329 E C 1.920 178.513 176.600 -0.011 0.000 0.982 329 E CA 0.997 57.354 56.400 -0.071 0.000 0.809 329 E CB -0.121 29.593 29.700 0.023 0.000 0.756 329 E HN 0.323 nan 8.360 nan 0.000 0.459 330 H N 0.615 119.633 119.070 -0.086 0.000 2.319 330 H HA -0.133 4.425 4.556 0.004 0.000 0.299 330 H C 2.076 177.295 175.328 -0.181 0.000 1.092 330 H CA 2.164 58.135 56.048 -0.128 0.000 1.302 330 H CB -0.178 29.489 29.762 -0.159 0.000 1.373 330 H HN 0.115 nan 8.280 nan 0.000 0.497 331 V N -1.257 118.547 119.914 -0.184 0.000 2.548 331 V HA -0.115 4.007 4.120 0.004 0.000 0.249 331 V C 2.436 178.518 176.094 -0.020 0.000 1.055 331 V CA 1.664 63.856 62.300 -0.180 0.000 1.065 331 V CB -0.879 30.921 31.823 -0.039 0.000 0.681 331 V HN 0.365 nan 8.190 nan 0.000 0.462 332 L N -0.740 120.458 121.223 -0.042 0.000 2.056 332 L HA -0.057 4.286 4.340 0.004 0.000 0.207 332 L C 2.553 179.420 176.870 -0.005 0.000 1.078 332 L CA 1.594 56.430 54.840 -0.006 0.000 0.749 332 L CB -0.486 41.561 42.059 -0.020 0.000 0.901 332 L HN 0.376 nan 8.230 nan 0.000 0.433 333 L N -0.470 120.720 121.223 -0.054 0.000 2.046 333 L HA -0.221 4.121 4.340 0.004 0.000 0.208 333 L C 2.440 179.269 176.870 -0.068 0.000 1.077 333 L CA 1.812 56.617 54.840 -0.058 0.000 0.747 333 L CB -0.324 41.686 42.059 -0.081 0.000 0.896 333 L HN 0.178 nan 8.230 nan 0.000 0.432 334 M N -1.357 118.158 119.600 -0.143 0.000 2.159 334 M HA -0.175 4.307 4.480 0.004 0.000 0.263 334 M C 2.268 178.618 176.300 0.084 0.000 1.063 334 M CA 1.668 56.902 55.300 -0.109 0.000 1.110 334 M CB -0.574 31.826 32.600 -0.332 0.000 1.374 334 M HN 0.431 nan 8.290 nan 0.000 0.411 335 A N 0.773 123.692 122.820 0.165 0.000 1.877 335 A HA -0.126 4.196 4.320 0.004 0.000 0.216 335 A C 2.047 179.671 177.584 0.066 0.000 1.186 335 A CA 1.411 53.529 52.037 0.134 0.000 0.620 335 A CB -0.868 18.169 19.000 0.061 0.000 0.822 335 A HN 0.445 nan 8.150 nan 0.000 0.443 336 I N -0.736 119.865 120.570 0.050 0.000 2.286 336 I HA -0.310 3.863 4.170 0.004 0.000 0.248 336 I C 2.705 178.845 176.117 0.039 0.000 1.115 336 I CA 1.214 62.542 61.300 0.046 0.000 1.392 336 I CB -0.468 37.559 38.000 0.045 0.000 1.065 336 I HN 0.584 nan 8.210 nan 0.000 0.418 337 C N 1.377 120.693 119.300 0.026 0.000 2.413 337 C HA -0.178 4.284 4.460 0.004 0.000 0.276 337 C C 2.744 177.753 174.990 0.032 0.000 1.236 337 C CA 0.973 60.001 59.018 0.017 0.000 1.735 337 C CB -0.853 26.886 27.740 -0.001 0.000 2.031 337 C HN 0.406 nan 8.230 nan 0.000 0.474 338 I N 0.914 121.513 120.570 0.048 0.000 2.142 338 I HA -0.104 4.068 4.170 0.004 0.000 0.240 338 I C 1.147 177.330 176.117 0.110 0.000 1.078 338 I CA 1.255 62.595 61.300 0.067 0.000 1.343 338 I CB -0.394 37.630 38.000 0.040 0.000 1.046 338 I HN 0.093 nan 8.210 nan 0.000 0.405 339 V N 2.202 122.183 119.914 0.113 0.000 1.973 339 V HA 0.086 4.209 4.120 0.004 0.000 0.255 339 V C 0.013 176.152 176.094 0.074 0.000 1.605 339 V CA 0.122 62.498 62.300 0.125 0.000 1.542 339 V CB -0.996 30.905 31.823 0.129 0.000 1.504 339 V HN 0.173 nan 8.190 nan 0.000 0.505 340 S N 5.253 120.988 115.700 0.060 0.000 2.433 340 S HA 0.377 4.849 4.470 0.004 0.000 0.310 340 S C -1.236 173.380 174.600 0.028 0.000 1.097 340 S CA -0.931 57.292 58.200 0.038 0.000 1.103 340 S CB 1.934 65.151 63.200 0.029 0.000 0.992 340 S HN 0.462 nan 8.310 nan 0.000 0.469 341 P HA -0.046 nan 4.420 nan 0.000 0.229 341 P C 0.088 177.393 177.300 0.009 0.000 1.160 341 P CA 0.763 63.870 63.100 0.013 0.000 0.777 341 P CB -0.096 31.611 31.700 0.012 0.000 0.814 342 D N 0.002 120.408 120.400 0.011 0.000 3.168 342 D HA 0.084 4.726 4.640 0.004 0.000 0.255 342 D C 0.074 176.378 176.300 0.007 0.000 1.314 342 D CA -0.398 53.606 54.000 0.008 0.000 0.900 342 D CB -0.152 40.653 40.800 0.008 0.000 1.072 342 D HN -0.082 nan 8.370 nan 0.000 0.487 343 R N 1.670 122.173 120.500 0.006 0.000 2.514 343 R HA 0.428 4.771 4.340 0.004 0.000 0.301 343 R C -2.501 173.800 176.300 0.001 0.000 0.962 343 R CA -2.057 54.046 56.100 0.005 0.000 0.882 343 R CB 1.213 31.517 30.300 0.008 0.000 1.143 343 R HN 0.195 nan 8.270 nan 0.000 0.452 344 P HA 0.054 nan 4.420 nan 0.000 0.267 344 P C 0.523 177.820 177.300 -0.005 0.000 1.205 344 P CA 0.478 63.577 63.100 -0.001 0.000 0.765 344 P CB 0.776 32.476 31.700 0.001 0.000 0.828 345 G N 1.959 110.755 108.800 -0.007 0.000 2.213 345 G HA2 -0.223 3.739 3.960 0.004 0.000 0.226 345 G HA3 -0.223 3.739 3.960 0.004 0.000 0.226 345 G C 0.092 174.982 174.900 -0.016 0.000 0.992 345 G CA -0.010 45.084 45.100 -0.011 0.000 0.632 345 G HN 0.713 nan 8.290 nan 0.000 0.511 346 V N -0.563 119.342 119.914 -0.015 0.000 2.673 346 V HA 0.515 4.638 4.120 0.004 0.000 0.303 346 V C 1.346 177.427 176.094 -0.022 0.000 1.046 346 V CA 0.591 62.878 62.300 -0.021 0.000 1.126 346 V CB 1.342 33.155 31.823 -0.017 0.000 0.934 346 V HN 0.257 nan 8.190 nan 0.000 0.487 347 Q N 1.944 121.726 119.800 -0.030 0.000 2.084 347 Q HA 0.071 4.413 4.340 0.004 0.000 0.194 347 Q C 0.797 176.781 176.000 -0.027 0.000 0.969 347 Q CA 1.125 56.911 55.803 -0.028 0.000 0.829 347 Q CB -0.107 28.611 28.738 -0.033 0.000 0.904 347 Q HN 0.975 nan 8.270 nan 0.000 0.464 348 D N 0.564 120.943 120.400 -0.035 0.000 2.639 348 D HA 0.328 4.970 4.640 0.004 0.000 0.233 348 D C 0.523 176.806 176.300 -0.028 0.000 1.161 348 D CA -0.148 53.832 54.000 -0.032 0.000 1.003 348 D CB 0.505 41.280 40.800 -0.041 0.000 1.034 348 D HN 0.129 nan 8.370 nan 0.000 0.514 349 A N 2.322 125.130 122.820 -0.019 0.000 1.972 349 A HA -0.084 4.238 4.320 0.004 0.000 0.219 349 A C 2.176 179.755 177.584 -0.009 0.000 1.169 349 A CA 1.696 53.726 52.037 -0.012 0.000 0.635 349 A CB -0.284 18.712 19.000 -0.006 0.000 0.810 349 A HN 0.509 nan 8.150 nan 0.000 0.446 350 A N -0.288 122.526 122.820 -0.010 0.000 1.877 350 A HA -0.093 4.230 4.320 0.004 0.000 0.216 350 A C 2.222 179.800 177.584 -0.009 0.000 1.186 350 A CA 1.522 53.555 52.037 -0.007 0.000 0.620 350 A CB -0.638 18.357 19.000 -0.008 0.000 0.822 350 A HN 0.534 nan 8.150 nan 0.000 0.443 351 L N -0.422 120.791 121.223 -0.017 0.000 2.017 351 L HA -0.165 4.177 4.340 0.004 0.000 0.208 351 L C 2.464 179.323 176.870 -0.018 0.000 1.073 351 L CA 1.622 56.449 54.840 -0.021 0.000 0.745 351 L CB -0.320 41.718 42.059 -0.036 0.000 0.894 351 L HN 0.446 nan 8.230 nan 0.000 0.432 352 I N -0.188 120.370 120.570 -0.020 0.000 2.208 352 I HA -0.353 3.820 4.170 0.004 0.000 0.245 352 I C 2.497 178.621 176.117 0.010 0.000 1.097 352 I CA 1.600 62.895 61.300 -0.008 0.000 1.363 352 I CB -0.345 37.650 38.000 -0.009 0.000 1.051 352 I HN 0.388 nan 8.210 nan 0.000 0.413 353 E N 1.106 121.311 120.200 0.009 0.000 2.106 353 E HA -0.220 4.132 4.350 0.004 0.000 0.192 353 E C 2.283 178.893 176.600 0.018 0.000 0.984 353 E CA 1.144 57.555 56.400 0.017 0.000 0.806 353 E CB 0.012 29.721 29.700 0.014 0.000 0.750 353 E HN 0.493 nan 8.360 nan 0.000 0.458 354 A N 0.983 123.809 122.820 0.010 0.000 1.902 354 A HA -0.161 4.161 4.320 0.004 0.000 0.217 354 A C 2.111 179.704 177.584 0.015 0.000 1.181 354 A CA 1.225 53.267 52.037 0.010 0.000 0.623 354 A CB -0.549 18.452 19.000 0.002 0.000 0.818 354 A HN 0.299 nan 8.150 nan 0.000 0.443 355 I N -0.836 119.744 120.570 0.016 0.000 2.202 355 I HA -0.290 3.883 4.170 0.004 0.000 0.242 355 I C 2.816 178.954 176.117 0.035 0.000 1.091 355 I CA 1.768 63.083 61.300 0.024 0.000 1.368 355 I CB -0.404 37.614 38.000 0.031 0.000 1.058 355 I HN 0.499 nan 8.210 nan 0.000 0.410 356 Q N 0.832 120.656 119.800 0.040 0.000 2.084 356 Q HA -0.246 4.096 4.340 0.004 0.000 0.202 356 Q C 1.676 177.707 176.000 0.051 0.000 0.978 356 Q CA 1.803 57.636 55.803 0.049 0.000 0.844 356 Q CB 0.060 28.828 28.738 0.050 0.000 0.898 356 Q HN 0.443 nan 8.270 nan 0.000 0.426 357 D N -0.059 120.366 120.400 0.042 0.000 2.144 357 D HA -0.170 4.472 4.640 0.004 0.000 0.199 357 D C 1.830 178.149 176.300 0.031 0.000 0.984 357 D CA 0.957 54.980 54.000 0.040 0.000 0.834 357 D CB -0.210 40.607 40.800 0.027 0.000 0.955 357 D HN 0.244 nan 8.370 nan 0.000 0.465 358 R N 0.290 120.806 120.500 0.026 0.000 2.096 358 R HA -0.066 4.276 4.340 0.004 0.000 0.235 358 R C 2.320 178.637 176.300 0.028 0.000 1.127 358 R CA 0.805 56.918 56.100 0.021 0.000 0.968 358 R CB -0.172 30.138 30.300 0.017 0.000 0.861 358 R HN 0.176 nan 8.270 nan 0.000 0.440 359 L N -0.337 120.908 121.223 0.037 0.000 2.044 359 L HA -0.094 4.248 4.340 0.004 0.000 0.205 359 L C 2.467 179.377 176.870 0.066 0.000 1.075 359 L CA 1.226 56.093 54.840 0.044 0.000 0.747 359 L CB -0.356 41.730 42.059 0.045 0.000 0.903 359 L HN 0.177 nan 8.230 nan 0.000 0.435 360 S N 0.113 115.864 115.700 0.086 0.000 2.368 360 S HA -0.140 4.332 4.470 0.004 0.000 0.225 360 S C 1.735 176.360 174.600 0.042 0.000 1.030 360 S CA 1.235 59.518 58.200 0.138 0.000 0.999 360 S CB -0.361 62.946 63.200 0.179 0.000 0.844 360 S HN 0.432 nan 8.310 nan 0.000 0.459 361 N N 1.170 119.873 118.700 0.006 0.000 2.166 361 N HA -0.050 4.692 4.740 0.004 0.000 0.186 361 N C 1.761 177.264 175.510 -0.012 0.000 1.019 361 N CA 1.323 54.351 53.050 -0.037 0.000 0.856 361 N CB -0.816 37.659 38.487 -0.021 0.000 0.993 361 N HN 0.348 nan 8.380 nan 0.000 0.426 362 T N 1.918 116.488 114.554 0.027 0.000 2.708 362 T HA -0.097 4.256 4.350 0.004 0.000 0.266 362 T C 1.985 176.742 174.700 0.096 0.000 1.037 362 T CA 0.611 62.745 62.100 0.057 0.000 1.146 362 T CB -0.346 68.554 68.868 0.053 0.000 0.865 362 T HN 0.082 nan 8.240 nan 0.000 0.435 363 L N 1.160 122.439 121.223 0.093 0.000 2.017 363 L HA -0.073 4.270 4.340 0.004 0.000 0.208 363 L C 2.529 179.480 176.870 0.135 0.000 1.073 363 L CA 1.903 56.829 54.840 0.143 0.000 0.745 363 L CB -0.858 41.317 42.059 0.192 0.000 0.894 363 L HN 0.232 nan 8.230 nan 0.000 0.432 364 Q N -1.444 118.337 119.800 -0.033 0.000 2.084 364 Q HA -0.194 4.149 4.340 0.004 0.000 0.202 364 Q C 1.917 177.871 176.000 -0.076 0.000 0.978 364 Q CA 2.368 58.050 55.803 -0.201 0.000 0.844 364 Q CB -0.063 28.369 28.738 -0.509 0.000 0.898 364 Q HN 0.599 nan 8.270 nan 0.000 0.426 365 T N -0.314 114.223 114.554 -0.028 0.000 2.777 365 T HA -0.176 4.176 4.350 0.004 0.000 0.266 365 T C 1.277 175.999 174.700 0.037 0.000 1.040 365 T CA 1.294 63.389 62.100 -0.008 0.000 1.141 365 T CB -0.472 68.400 68.868 0.008 0.000 0.868 365 T HN 0.432 nan 8.240 nan 0.000 0.444 366 Y N 1.724 122.027 120.300 0.006 0.000 2.145 366 Y HA -0.103 4.450 4.550 0.004 0.000 0.286 366 Y C 2.023 177.955 175.900 0.054 0.000 1.145 366 Y CA 1.015 59.140 58.100 0.042 0.000 1.148 366 Y CB -0.490 38.008 38.460 0.064 0.000 0.981 366 Y HN 0.147 nan 8.280 nan 0.000 0.507 367 I N 0.139 120.831 120.570 0.205 0.000 2.163 367 I HA -0.347 3.825 4.170 0.004 0.000 0.243 367 I C 2.444 178.563 176.117 0.004 0.000 1.085 367 I CA 1.638 63.010 61.300 0.121 0.000 1.347 367 I CB -0.447 37.622 38.000 0.115 0.000 1.044 367 I HN 0.185 nan 8.210 nan 0.000 0.408 368 R N 0.227 120.706 120.500 -0.035 0.000 2.189 368 R HA -0.136 4.206 4.340 0.004 0.000 0.223 368 R C 1.913 178.169 176.300 -0.073 0.000 1.092 368 R CA 1.605 57.664 56.100 -0.068 0.000 0.989 368 R CB -0.253 29.982 30.300 -0.108 0.000 0.876 368 R HN 0.600 nan 8.270 nan 0.000 0.457 369 C N -2.245 116.989 119.300 -0.110 0.000 3.385 369 C HA 0.476 4.939 4.460 0.004 0.000 0.288 369 C C 1.345 176.230 174.990 -0.174 0.000 1.429 369 C CA -0.772 58.177 59.018 -0.115 0.000 1.778 369 C CB 0.438 28.122 27.740 -0.093 0.000 2.503 369 C HN 0.159 nan 8.230 nan 0.000 0.646 370 R N -0.519 119.813 120.500 -0.279 0.000 2.576 370 R HA 0.205 4.548 4.340 0.004 0.000 0.237 370 R C -0.471 175.754 176.300 -0.125 0.000 0.917 370 R CA 0.098 55.991 56.100 -0.344 0.000 1.002 370 R CB -0.445 29.304 30.300 -0.918 0.000 1.428 370 R HN 0.667 nan 8.270 nan 0.000 0.603 371 H N 4.043 123.022 119.070 -0.153 0.000 2.690 371 H HA 0.241 4.800 4.556 0.004 0.000 0.289 371 H C -2.083 173.251 175.328 0.010 0.000 1.089 371 H CA -1.660 54.366 56.048 -0.038 0.000 1.299 371 H CB 1.172 30.850 29.762 -0.141 0.000 1.405 371 H HN -0.116 nan 8.280 nan 0.000 0.463 372 P HA 0.067 nan 4.420 nan 0.000 0.271 372 P C -2.687 174.707 177.300 0.157 0.000 1.216 372 P CA -1.314 61.836 63.100 0.082 0.000 0.776 372 P CB 0.968 32.685 31.700 0.029 0.000 0.881 373 P HA 0.160 nan 4.420 nan 0.000 0.273 373 P C -1.912 175.441 177.300 0.089 0.000 1.250 373 P CA -1.292 61.870 63.100 0.104 0.000 0.793 373 P CB -1.008 30.733 31.700 0.069 0.000 1.011 374 P HA 0.215 nan 4.420 nan 0.000 0.252 374 P C 0.302 177.648 177.300 0.076 0.000 1.727 374 P CA 0.136 63.276 63.100 0.065 0.000 1.134 374 P CB -0.584 31.143 31.700 0.044 0.000 1.876 375 G N 0.435 109.293 108.800 0.096 0.000 4.260 375 G HA2 -0.109 3.854 3.960 0.004 0.000 0.204 375 G HA3 -0.109 3.854 3.960 0.004 0.000 0.204 375 G C 1.000 175.924 174.900 0.040 0.000 0.952 375 G CA 0.389 45.520 45.100 0.052 0.000 0.815 375 G HN 0.407 nan 8.290 nan 0.000 0.465 376 S N -0.235 115.526 115.700 0.102 0.000 2.374 376 S HA -0.089 4.384 4.470 0.004 0.000 0.227 376 S C 1.047 175.708 174.600 0.103 0.000 1.037 376 S CA 1.682 59.938 58.200 0.093 0.000 1.024 376 S CB -0.184 63.060 63.200 0.074 0.000 0.861 376 S HN 0.710 nan 8.310 nan 0.000 0.456 377 H N -1.838 117.228 119.070 -0.007 0.000 3.024 377 H HA 0.448 5.006 4.556 0.004 0.000 0.305 377 H C 1.005 176.329 175.328 -0.007 0.000 1.506 377 H CA -0.322 55.725 56.048 -0.001 0.000 1.324 377 H CB 1.088 30.854 29.762 0.006 0.000 1.925 377 H HN 0.159 nan 8.280 nan 0.000 0.661 378 L N -0.523 120.615 121.223 -0.141 0.000 4.894 378 L HA -0.315 4.027 4.340 0.004 0.000 0.391 378 L C 0.679 177.521 176.870 -0.046 0.000 0.780 378 L CA 1.728 56.464 54.840 -0.174 0.000 2.289 378 L CB -1.483 40.497 42.059 -0.132 0.000 1.102 378 L HN 0.529 nan 8.230 nan 0.000 0.635 379 L N 0.319 121.538 121.223 -0.007 0.000 2.083 379 L HA -0.146 4.197 4.340 0.004 0.000 0.209 379 L C 2.256 179.133 176.870 0.012 0.000 1.083 379 L CA 2.655 57.464 54.840 -0.052 0.000 0.752 379 L CB -0.861 41.091 42.059 -0.178 0.000 0.899 379 L HN 0.639 nan 8.230 nan 0.000 0.433 380 Y N 0.296 120.594 120.300 -0.004 0.000 2.165 380 Y HA -0.253 4.300 4.550 0.004 0.000 0.286 380 Y C 2.390 178.293 175.900 0.005 0.000 1.155 380 Y CA 1.858 59.969 58.100 0.018 0.000 1.164 380 Y CB -0.655 37.846 38.460 0.069 0.000 0.978 380 Y HN 0.257 nan 8.280 nan 0.000 0.513 381 A N 0.262 123.070 122.820 -0.020 0.000 1.902 381 A HA -0.202 4.121 4.320 0.004 0.000 0.217 381 A C 2.223 179.725 177.584 -0.138 0.000 1.181 381 A CA 1.978 53.953 52.037 -0.103 0.000 0.623 381 A CB -0.566 18.411 19.000 -0.037 0.000 0.818 381 A HN 0.527 nan 8.150 nan 0.000 0.443 382 K N -0.911 119.427 120.400 -0.104 0.000 2.097 382 K HA -0.055 4.267 4.320 0.004 0.000 0.206 382 K C 2.047 178.581 176.600 -0.110 0.000 1.049 382 K CA 1.627 57.858 56.287 -0.093 0.000 0.933 382 K CB -0.270 32.182 32.500 -0.080 0.000 0.717 382 K HN 0.522 nan 8.250 nan 0.000 0.442 383 M N 0.358 119.870 119.600 -0.146 0.000 2.156 383 M HA -0.109 4.374 4.480 0.004 0.000 0.264 383 M C 1.924 178.123 176.300 -0.169 0.000 1.067 383 M CA 1.086 56.300 55.300 -0.142 0.000 1.131 383 M CB -0.147 32.368 32.600 -0.140 0.000 1.368 383 M HN 0.053 nan 8.290 nan 0.000 0.416 384 I N 0.415 120.809 120.570 -0.293 0.000 2.361 384 I HA -0.239 3.934 4.170 0.004 0.000 0.251 384 I C 2.440 178.485 176.117 -0.119 0.000 1.133 384 I CA 1.495 62.641 61.300 -0.257 0.000 1.413 384 I CB -1.300 36.478 38.000 -0.369 0.000 1.073 384 I HN 0.361 nan 8.210 nan 0.000 0.424 385 Q N 1.509 121.252 119.800 -0.095 0.000 2.167 385 Q HA -0.164 4.178 4.340 0.004 0.000 0.202 385 Q C 1.998 178.009 176.000 0.017 0.000 0.970 385 Q CA 1.535 57.316 55.803 -0.037 0.000 0.855 385 Q CB -0.023 28.694 28.738 -0.035 0.000 0.911 385 Q HN 0.197 nan 8.270 nan 0.000 0.438 386 K N 0.103 120.521 120.400 0.030 0.000 2.148 386 K HA -0.043 4.279 4.320 0.004 0.000 0.204 386 K C 2.022 178.726 176.600 0.174 0.000 1.050 386 K CA 0.869 57.257 56.287 0.168 0.000 0.942 386 K CB -0.356 32.216 32.500 0.120 0.000 0.724 386 K HN 0.334 nan 8.250 nan 0.000 0.446 387 L N 0.375 121.632 121.223 0.055 0.000 2.093 387 L HA -0.126 4.217 4.340 0.004 0.000 0.208 387 L C 2.507 179.380 176.870 0.005 0.000 1.085 387 L CA 1.103 55.955 54.840 0.020 0.000 0.755 387 L CB -0.601 41.450 42.059 -0.014 0.000 0.904 387 L HN 0.081 nan 8.230 nan 0.000 0.435 388 A N -0.033 122.791 122.820 0.008 0.000 1.898 388 A HA -0.206 4.117 4.320 0.004 0.000 0.216 388 A C 1.897 179.484 177.584 0.004 0.000 1.181 388 A CA 1.786 53.824 52.037 0.001 0.000 0.620 388 A CB -0.451 18.550 19.000 0.001 0.000 0.819 388 A HN 0.330 nan 8.150 nan 0.000 0.442 389 D N -0.120 120.303 120.400 0.038 0.000 2.123 389 D HA -0.128 4.515 4.640 0.004 0.000 0.196 389 D C 1.733 177.977 176.300 -0.092 0.000 0.992 389 D CA 0.810 54.833 54.000 0.038 0.000 0.833 389 D CB -0.342 40.581 40.800 0.205 0.000 0.954 389 D HN 0.230 nan 8.370 nan 0.000 0.455 390 L N 1.056 122.194 121.223 -0.143 0.000 2.079 390 L HA -0.124 4.219 4.340 0.004 0.000 0.210 390 L C 2.258 179.037 176.870 -0.151 0.000 1.081 390 L CA 1.369 56.050 54.840 -0.264 0.000 0.752 390 L CB -0.622 41.322 42.059 -0.190 0.000 0.896 390 L HN -0.048 nan 8.230 nan 0.000 0.433 391 R N -0.951 119.501 120.500 -0.080 0.000 2.081 391 R HA -0.052 4.291 4.340 0.004 0.000 0.235 391 R C 2.291 178.564 176.300 -0.046 0.000 1.131 391 R CA 1.368 57.439 56.100 -0.049 0.000 0.960 391 R CB -1.132 29.153 30.300 -0.026 0.000 0.856 391 R HN 0.345 nan 8.270 nan 0.000 0.436 392 S N 1.407 117.079 115.700 -0.048 0.000 2.368 392 S HA -0.021 4.452 4.470 0.004 0.000 0.224 392 S C 2.133 176.704 174.600 -0.048 0.000 1.029 392 S CA 0.843 59.022 58.200 -0.035 0.000 0.988 392 S CB -0.189 62.997 63.200 -0.023 0.000 0.838 392 S HN 0.185 nan 8.310 nan 0.000 0.462 393 L N 1.840 123.006 121.223 -0.095 0.000 2.093 393 L HA -0.119 4.223 4.340 0.004 0.000 0.208 393 L C 2.560 179.391 176.870 -0.065 0.000 1.085 393 L CA 0.871 55.647 54.840 -0.107 0.000 0.755 393 L CB -0.585 41.334 42.059 -0.232 0.000 0.904 393 L HN 0.308 nan 8.230 nan 0.000 0.435 394 N N 0.218 118.875 118.700 -0.071 0.000 2.058 394 N HA -0.213 4.529 4.740 0.004 0.000 0.191 394 N C 1.735 177.262 175.510 0.027 0.000 1.037 394 N CA 1.508 54.544 53.050 -0.024 0.000 0.848 394 N CB 0.032 38.503 38.487 -0.026 0.000 1.021 394 N HN 0.238 nan 8.380 nan 0.000 0.422 395 E N 0.601 120.805 120.200 0.006 0.000 2.110 395 E HA -0.188 4.164 4.350 0.004 0.000 0.193 395 E C 1.748 178.352 176.600 0.006 0.000 0.988 395 E CA 0.837 57.243 56.400 0.011 0.000 0.804 395 E CB -0.267 29.434 29.700 0.002 0.000 0.745 395 E HN 0.488 nan 8.360 nan 0.000 0.458 396 E N 0.488 120.689 120.200 0.001 0.000 2.072 396 E HA -0.179 4.173 4.350 0.004 0.000 0.191 396 E C 2.079 178.669 176.600 -0.016 0.000 0.985 396 E CA 1.128 57.523 56.400 -0.008 0.000 0.801 396 E CB -0.316 29.379 29.700 -0.007 0.000 0.750 396 E HN 0.363 nan 8.360 nan 0.000 0.452 397 H N -0.483 118.533 119.070 -0.090 0.000 2.353 397 H HA -0.056 4.503 4.556 0.004 0.000 0.300 397 H C 2.002 177.263 175.328 -0.112 0.000 1.090 397 H CA 1.702 57.671 56.048 -0.132 0.000 1.327 397 H CB -0.131 29.509 29.762 -0.203 0.000 1.383 397 H HN 0.251 nan 8.280 nan 0.000 0.508 398 S N 0.066 115.730 115.700 -0.059 0.000 2.368 398 S HA -0.117 4.356 4.470 0.004 0.000 0.225 398 S C 2.114 176.664 174.600 -0.083 0.000 1.030 398 S CA 1.382 59.551 58.200 -0.050 0.000 0.999 398 S CB -0.043 63.182 63.200 0.042 0.000 0.844 398 S HN 0.481 nan 8.310 nan 0.000 0.459 399 K N 0.207 120.560 120.400 -0.080 0.000 2.026 399 K HA -0.063 4.259 4.320 0.004 0.000 0.208 399 K C 2.522 179.036 176.600 -0.142 0.000 1.048 399 K CA 1.355 57.592 56.287 -0.082 0.000 0.929 399 K CB -0.178 32.291 32.500 -0.051 0.000 0.713 399 K HN 0.329 nan 8.250 nan 0.000 0.439 400 Q N -0.180 119.515 119.800 -0.176 0.000 2.119 400 Q HA -0.163 4.179 4.340 0.004 0.000 0.201 400 Q C 1.950 177.777 176.000 -0.289 0.000 0.972 400 Q CA 1.324 57.002 55.803 -0.208 0.000 0.847 400 Q CB -0.449 28.177 28.738 -0.186 0.000 0.903 400 Q HN 0.439 nan 8.270 nan 0.000 0.433 401 Y N 1.651 121.650 120.300 -0.500 0.000 2.224 401 Y HA -0.204 4.349 4.550 0.004 0.000 0.289 401 Y C 2.558 178.229 175.900 -0.381 0.000 1.146 401 Y CA 1.781 59.587 58.100 -0.491 0.000 1.182 401 Y CB -0.042 38.047 38.460 -0.618 0.000 0.983 401 Y HN 0.014 nan 8.280 nan 0.000 0.524 402 R N -0.403 119.905 120.500 -0.319 0.000 2.083 402 R HA -0.230 4.113 4.340 0.004 0.000 0.237 402 R C 2.637 178.362 176.300 -0.959 0.000 1.137 402 R CA 1.856 57.645 56.100 -0.518 0.000 0.951 402 R CB -1.220 28.886 30.300 -0.324 0.000 0.851 402 R HN 0.601 nan 8.270 nan 0.000 0.434 403 C N 0.536 119.447 119.300 -0.647 0.000 2.432 403 C HA -0.085 4.377 4.460 0.004 0.000 0.277 403 C C 2.579 177.309 174.990 -0.435 0.000 1.249 403 C CA 0.826 59.534 59.018 -0.516 0.000 1.725 403 C CB -1.193 26.434 27.740 -0.188 0.000 2.028 403 C HN 0.667 nan 8.230 nan 0.000 0.477 404 L N 2.470 123.443 121.223 -0.417 0.000 2.079 404 L HA -0.076 4.267 4.340 0.004 0.000 0.210 404 L C 2.831 179.469 176.870 -0.386 0.000 1.081 404 L CA 2.914 57.545 54.840 -0.348 0.000 0.752 404 L CB -0.948 40.885 42.059 -0.376 0.000 0.896 404 L HN 0.633 nan 8.230 nan 0.000 0.433 405 S N -1.468 113.870 115.700 -0.602 0.000 2.469 405 S HA -0.183 4.289 4.470 0.004 0.000 0.238 405 S C 1.961 176.467 174.600 -0.156 0.000 0.998 405 S CA 1.075 58.996 58.200 -0.464 0.000 0.957 405 S CB -1.230 61.636 63.200 -0.557 0.000 0.764 405 S HN 0.559 nan 8.310 nan 0.000 0.514 406 F N 0.845 120.709 119.950 -0.143 0.000 2.558 406 F HA 0.186 4.715 4.527 0.004 0.000 0.298 406 F C 1.569 177.323 175.800 -0.077 0.000 1.119 406 F CA -0.251 57.695 58.000 -0.090 0.000 1.451 406 F CB -0.061 38.894 39.000 -0.075 0.000 1.091 406 F HN 0.273 nan 8.300 nan 0.000 0.563 407 Q N 2.258 122.103 119.800 0.075 0.000 2.286 407 Q HA 0.169 4.512 4.340 0.004 0.000 0.267 407 Q C -2.427 173.581 176.000 0.013 0.000 1.028 407 Q CA -2.064 53.755 55.803 0.026 0.000 0.901 407 Q CB 0.613 29.340 28.738 -0.018 0.000 1.183 407 Q HN -0.102 nan 8.270 nan 0.000 0.392 408 P HA -0.064 nan 4.420 nan 0.000 0.264 408 P C -0.716 176.584 177.300 0.000 0.000 1.183 408 P CA 0.510 63.615 63.100 0.008 0.000 0.763 408 P CB 0.560 32.263 31.700 0.005 0.000 0.807 409 E N -0.933 119.267 120.200 0.000 0.000 3.628 409 E HA -0.263 4.089 4.350 0.004 0.000 0.309 409 E C 1.075 177.670 176.600 -0.008 0.000 0.839 409 E CA 0.704 57.103 56.400 -0.002 0.000 1.123 409 E CB -2.270 27.430 29.700 -0.001 0.000 1.568 409 E HN 0.589 nan 8.360 nan 0.000 0.440 410 C N 1.165 120.454 119.300 -0.019 0.000 2.440 410 C HA -0.134 4.328 4.460 0.004 0.000 0.278 410 C C 3.055 178.029 174.990 -0.026 0.000 1.295 410 C CA 1.715 60.711 59.018 -0.038 0.000 1.738 410 C CB -1.105 26.588 27.740 -0.079 0.000 1.987 410 C HN 0.710 nan 8.230 nan 0.000 0.492 411 S N 0.875 116.568 115.700 -0.013 0.000 2.387 411 S HA -0.255 4.217 4.470 0.004 0.000 0.230 411 S C 1.777 176.385 174.600 0.013 0.000 1.035 411 S CA 2.172 60.378 58.200 0.009 0.000 1.014 411 S CB -0.750 62.460 63.200 0.017 0.000 0.836 411 S HN 0.711 nan 8.310 nan 0.000 0.466 412 M N 0.995 120.600 119.600 0.008 0.000 2.374 412 M HA 0.034 4.516 4.480 0.004 0.000 0.264 412 M C 1.967 178.272 176.300 0.008 0.000 1.067 412 M CA 1.227 56.532 55.300 0.009 0.000 1.103 412 M CB -0.358 32.247 32.600 0.008 0.000 1.402 412 M HN 0.319 nan 8.290 nan 0.000 0.444 413 K N -0.001 120.400 120.400 0.002 0.000 2.426 413 K HA 0.184 4.507 4.320 0.004 0.000 0.193 413 K C 0.773 177.372 176.600 -0.002 0.000 1.028 413 K CA 0.230 56.517 56.287 -0.001 0.000 1.047 413 K CB 0.312 32.807 32.500 -0.008 0.000 0.821 413 K HN 0.292 nan 8.250 nan 0.000 0.513 414 L N -0.243 120.987 121.223 0.011 0.000 2.935 414 L HA 0.320 4.663 4.340 0.004 0.000 0.214 414 L C 0.685 177.565 176.870 0.017 0.000 1.574 414 L CA -0.749 54.108 54.840 0.029 0.000 1.628 414 L CB 0.739 42.848 42.059 0.084 0.000 2.455 414 L HN -0.004 nan 8.230 nan 0.000 0.578 415 T N -5.006 109.565 114.554 0.029 0.000 2.883 415 T HA 0.376 4.728 4.350 0.004 0.000 0.301 415 T C -2.495 172.217 174.700 0.020 0.000 1.158 415 T CA -1.588 60.518 62.100 0.010 0.000 1.007 415 T CB 1.797 70.655 68.868 -0.017 0.000 1.186 415 T HN 0.103 nan 8.240 nan 0.000 0.499 416 P HA -0.073 nan 4.420 nan 0.000 0.216 416 P C 1.688 178.982 177.300 -0.011 0.000 1.153 416 P CA 0.474 63.577 63.100 0.006 0.000 0.858 416 P CB 0.022 31.723 31.700 0.001 0.000 0.789 417 L N -0.703 120.503 121.223 -0.027 0.000 2.046 417 L HA -0.122 4.221 4.340 0.004 0.000 0.208 417 L C 2.148 178.963 176.870 -0.092 0.000 1.077 417 L CA 1.836 56.638 54.840 -0.063 0.000 0.747 417 L CB -1.159 40.861 42.059 -0.066 0.000 0.896 417 L HN -0.184 nan 8.230 nan 0.000 0.432 418 V N -0.398 119.497 119.914 -0.032 0.000 2.343 418 V HA -0.293 3.829 4.120 0.004 0.000 0.247 418 V C 2.580 178.710 176.094 0.060 0.000 1.051 418 V CA 1.933 64.253 62.300 0.034 0.000 1.036 418 V CB -0.510 31.404 31.823 0.151 0.000 0.654 418 V HN 0.433 nan 8.190 nan 0.000 0.451 419 L N -0.194 121.084 121.223 0.091 0.000 2.083 419 L HA -0.207 4.136 4.340 0.004 0.000 0.209 419 L C 2.633 179.523 176.870 0.034 0.000 1.083 419 L CA 1.980 56.900 54.840 0.132 0.000 0.752 419 L CB -0.532 41.588 42.059 0.102 0.000 0.899 419 L HN 0.449 nan 8.230 nan 0.000 0.433 420 E N 0.160 120.335 120.200 -0.041 0.000 2.046 420 E HA -0.170 4.183 4.350 0.004 0.000 0.190 420 E C 2.235 178.730 176.600 -0.175 0.000 0.982 420 E CA 1.369 57.722 56.400 -0.080 0.000 0.800 420 E CB 0.172 29.824 29.700 -0.079 0.000 0.756 420 E HN 0.264 nan 8.360 nan 0.000 0.449 421 V N 0.310 120.026 119.914 -0.331 0.000 2.343 421 V HA -0.221 3.901 4.120 0.004 0.000 0.247 421 V C 1.823 177.495 176.094 -0.702 0.000 1.051 421 V CA 1.756 63.697 62.300 -0.599 0.000 1.036 421 V CB -0.482 30.777 31.823 -0.938 0.000 0.654 421 V HN 0.281 nan 8.190 nan 0.000 0.451 422 F N -0.199 119.585 119.950 -0.276 0.000 2.721 422 F HA 0.444 4.973 4.527 0.004 0.000 0.301 422 F C 1.573 177.211 175.800 -0.269 0.000 1.096 422 F CA 0.172 57.891 58.000 -0.468 0.000 1.308 422 F CB -0.147 38.150 39.000 -1.173 0.000 1.086 422 F HN 0.176 nan 8.300 nan 0.000 0.587 423 G N 0.000 108.827 108.800 0.046 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 45.193 45.100 0.155 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925