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 2qsg_1_A DATA FIRST_RESID 123 DATA SEQUENCE DARRTSRNVC SNEERKRRKY FHMLYLVCLM VHGFIRNEWI NSKRLSRKLS DATA SEQUENCE NLVPEKVFEL LHPQKDEELP LRSTRKLLDG LKKCMELWQK HWKITKKYDN DATA SEQUENCE EGLYMRTWKE IEMSANNKRK FKTLKRSDFL RAVSKGHGDP DISVQGFVAM DATA SEQUENCE LRACNVNARL IMSCQPPDFT NMKIDTSLNG NNAYKDMVKY PIFWCEVWDK DATA SEQUENCE FSKKWITVDP VNLKTIEQVR LHSKLAPKGV ACCERNMLRY VIAYDRKYGC DATA SEQUENCE RDVTRRYAQW MNSKVRKRRI TKDDFGEKWF RKVITALHHR KRTKIDDYED DATA SEQUENCE QYFFQRDESE GIPDSVQDLK NHPYYVLEQD IKQTQIVKPG CKECGYLKVH DATA SEQUENCE GKVGKVLKVY AKRDIADLKS ARQWYMNGRI LKTGSRCKKV IKRTVXXXXX DATA SEQUENCE XXXEEDERLY SFEDTELYIP PLASASGEIT KNTFGNIEVF APTMIPGNCC DATA SEQUENCE LVENPVAIKA ARFLGVEFAP AVTSFKFERG STVKPVLSGI VVAKWLREAI DATA SEQUENCE ETAIDGIEFI 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 123 D HA 0.000 nan 4.640 nan 0.000 0.175 123 D C 0.000 176.295 176.300 -0.008 0.000 2.045 123 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 123 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 124 A N 1.651 124.467 122.820 -0.007 0.000 1.968 124 A HA -0.074 4.242 4.320 -0.007 0.000 0.217 124 A C 1.728 179.307 177.584 -0.008 0.000 1.169 124 A CA 1.008 53.041 52.037 -0.007 0.000 0.638 124 A CB -0.172 18.825 19.000 -0.005 0.000 0.812 124 A HN 0.498 nan 8.150 nan 0.000 0.446 125 R N -0.044 120.451 120.500 -0.009 0.000 2.115 125 R HA 0.008 4.344 4.340 -0.007 0.000 0.230 125 R C 1.869 178.162 176.300 -0.012 0.000 1.111 125 R CA 0.769 56.862 56.100 -0.010 0.000 0.976 125 R CB -0.702 29.592 30.300 -0.011 0.000 0.870 125 R HN 0.447 nan 8.270 nan 0.000 0.445 126 R N 0.546 121.038 120.500 -0.013 0.000 2.127 126 R HA -0.058 4.278 4.340 -0.007 0.000 0.238 126 R C 1.690 177.981 176.300 -0.015 0.000 1.134 126 R CA 1.835 57.926 56.100 -0.015 0.000 0.975 126 R CB -0.281 30.009 30.300 -0.015 0.000 0.865 126 R HN 0.320 nan 8.270 nan 0.000 0.447 127 T N -0.302 114.245 114.554 -0.012 0.000 3.031 127 T HA 0.043 4.389 4.350 -0.007 0.000 0.254 127 T C 1.980 176.674 174.700 -0.010 0.000 1.060 127 T CA 0.585 62.679 62.100 -0.010 0.000 1.135 127 T CB 0.077 68.940 68.868 -0.007 0.000 0.896 127 T HN 0.130 nan 8.240 nan 0.000 0.472 128 S N 2.708 118.402 115.700 -0.010 0.000 2.404 128 S HA -0.173 4.293 4.470 -0.007 0.000 0.230 128 S C 1.113 175.706 174.600 -0.012 0.000 1.046 128 S CA 1.201 59.395 58.200 -0.010 0.000 1.135 128 S CB -0.460 62.734 63.200 -0.010 0.000 1.056 128 S HN 0.656 nan 8.310 nan 0.000 0.426 129 R N 2.462 122.954 120.500 -0.014 0.000 2.357 129 R HA 0.271 4.607 4.340 -0.007 0.000 0.330 129 R C -0.554 175.735 176.300 -0.018 0.000 1.102 129 R CA -0.043 56.047 56.100 -0.017 0.000 0.974 129 R CB -0.544 29.745 30.300 -0.019 0.000 1.002 129 R HN 0.083 nan 8.270 nan 0.000 0.463 130 N N 2.819 121.509 118.700 -0.017 0.000 2.683 130 N HA 0.021 4.757 4.740 -0.007 0.000 0.256 130 N C -0.763 174.734 175.510 -0.021 0.000 1.270 130 N CA -0.123 52.917 53.050 -0.016 0.000 0.954 130 N CB 0.277 38.758 38.487 -0.010 0.000 1.289 130 N HN 0.413 nan 8.380 nan 0.000 0.508 131 V N -0.238 119.660 119.914 -0.027 0.000 2.973 131 V HA 0.431 4.547 4.120 -0.007 0.000 0.314 131 V C 0.905 176.973 176.094 -0.044 0.000 1.066 131 V CA -1.130 61.148 62.300 -0.037 0.000 1.021 131 V CB 1.177 32.977 31.823 -0.037 0.000 1.076 131 V HN 0.434 nan 8.190 nan 0.000 0.462 132 C N 0.323 119.587 119.300 -0.059 0.000 2.656 132 C HA 0.881 5.337 4.460 -0.007 0.000 0.404 132 C C 0.754 175.704 174.990 -0.067 0.000 1.423 132 C CA -0.490 58.486 59.018 -0.070 0.000 1.784 132 C CB 1.084 28.761 27.740 -0.105 0.000 2.093 132 C HN 1.004 nan 8.230 nan 0.000 0.492 133 S N 0.726 116.385 115.700 -0.069 0.000 2.603 133 S HA 0.154 4.620 4.470 -0.007 0.000 0.268 133 S C 0.706 175.266 174.600 -0.066 0.000 1.317 133 S CA 0.125 58.289 58.200 -0.060 0.000 1.012 133 S CB 0.467 63.636 63.200 -0.053 0.000 0.926 133 S HN 0.865 nan 8.310 nan 0.000 0.539 134 N N 1.116 119.783 118.700 -0.055 0.000 2.166 134 N HA -0.138 4.598 4.740 -0.007 0.000 0.186 134 N C 1.526 177.001 175.510 -0.058 0.000 1.019 134 N CA 1.659 54.677 53.050 -0.054 0.000 0.856 134 N CB -0.531 37.928 38.487 -0.046 0.000 0.993 134 N HN 0.803 nan 8.380 nan 0.000 0.426 135 E N 0.094 120.261 120.200 -0.055 0.000 2.070 135 E HA -0.197 4.149 4.350 -0.007 0.000 0.197 135 E C 1.597 178.157 176.600 -0.067 0.000 1.004 135 E CA 0.906 57.275 56.400 -0.052 0.000 0.805 135 E CB -0.054 29.619 29.700 -0.044 0.000 0.744 135 E HN 0.363 nan 8.360 nan 0.000 0.451 136 E N 0.786 120.932 120.200 -0.091 0.000 2.051 136 E HA -0.155 4.191 4.350 -0.007 0.000 0.192 136 E C 2.085 178.579 176.600 -0.177 0.000 0.991 136 E CA 0.859 57.171 56.400 -0.147 0.000 0.799 136 E CB -0.107 29.489 29.700 -0.172 0.000 0.748 136 E HN 0.199 nan 8.360 nan 0.000 0.449 137 R N 0.573 120.993 120.500 -0.133 0.000 2.112 137 R HA -0.185 4.151 4.340 -0.007 0.000 0.242 137 R C 2.471 178.732 176.300 -0.064 0.000 1.137 137 R CA 1.962 58.002 56.100 -0.101 0.000 0.944 137 R CB -0.226 30.038 30.300 -0.060 0.000 0.857 137 R HN 0.068 nan 8.270 nan 0.000 0.435 138 K N -0.169 120.200 120.400 -0.051 0.000 2.097 138 K HA -0.121 4.195 4.320 -0.007 0.000 0.205 138 K C 2.231 178.847 176.600 0.026 0.000 1.050 138 K CA 0.978 57.250 56.287 -0.025 0.000 0.938 138 K CB -0.104 32.372 32.500 -0.040 0.000 0.718 138 K HN 0.095 nan 8.250 nan 0.000 0.442 139 R N 1.196 121.704 120.500 0.014 0.000 2.075 139 R HA -0.070 4.266 4.340 -0.007 0.000 0.232 139 R C 2.081 178.439 176.300 0.097 0.000 1.126 139 R CA 1.255 57.420 56.100 0.109 0.000 0.963 139 R CB 0.060 30.387 30.300 0.046 0.000 0.858 139 R HN 0.115 nan 8.270 nan 0.000 0.435 140 R N 0.398 120.801 120.500 -0.161 0.000 2.081 140 R HA -0.141 4.195 4.340 -0.007 0.000 0.235 140 R C 2.426 178.824 176.300 0.163 0.000 1.131 140 R CA 1.635 57.528 56.100 -0.346 0.000 0.960 140 R CB -0.268 29.515 30.300 -0.860 0.000 0.856 140 R HN 0.180 nan 8.270 nan 0.000 0.436 141 K N 0.177 120.636 120.400 0.099 0.000 2.032 141 K HA -0.237 4.079 4.320 -0.007 0.000 0.209 141 K C 2.164 178.774 176.600 0.017 0.000 1.048 141 K CA 1.659 57.941 56.287 -0.009 0.000 0.927 141 K CB -0.272 32.167 32.500 -0.101 0.000 0.712 141 K HN 0.125 nan 8.250 nan 0.000 0.441 142 Y N 0.358 120.656 120.300 -0.003 0.000 2.114 142 Y HA -0.232 4.314 4.550 -0.007 0.000 0.284 142 Y C 1.864 177.839 175.900 0.125 0.000 1.143 142 Y CA 1.681 59.783 58.100 0.004 0.000 1.135 142 Y CB -0.841 37.634 38.460 0.026 0.000 0.980 142 Y HN 0.103 nan 8.280 nan 0.000 0.499 143 F N 0.476 120.292 119.950 -0.222 0.000 2.126 143 F HA -0.222 4.301 4.527 -0.006 0.000 0.299 143 F C 2.747 178.570 175.800 0.038 0.000 1.096 143 F CA 2.252 60.138 58.000 -0.190 0.000 1.255 143 F CB -0.778 38.345 39.000 0.204 0.000 0.997 143 F HN 0.359 nan 8.300 nan 0.000 0.479 144 H N -0.259 119.020 119.070 0.348 0.000 2.289 144 H HA -0.289 4.262 4.556 -0.007 0.000 0.294 144 H C 2.201 177.539 175.328 0.017 0.000 1.095 144 H CA 2.902 59.090 56.048 0.232 0.000 1.256 144 H CB -0.270 29.668 29.762 0.295 0.000 1.359 144 H HN 0.283 nan 8.280 nan 0.000 0.487 145 M N -0.219 119.355 119.600 -0.044 0.000 2.065 145 M HA -0.179 4.297 4.480 -0.007 0.000 0.259 145 M C 2.590 178.871 176.300 -0.031 0.000 1.069 145 M CA 1.706 56.883 55.300 -0.204 0.000 1.110 145 M CB -0.370 31.862 32.600 -0.614 0.000 1.328 145 M HN 0.388 nan 8.290 nan 0.000 0.405 146 L N -0.951 120.134 121.223 -0.229 0.000 1.990 146 L HA -0.297 4.039 4.340 -0.007 0.000 0.213 146 L C 2.571 179.324 176.870 -0.195 0.000 1.072 146 L CA 1.900 56.580 54.840 -0.267 0.000 0.755 146 L CB -0.476 41.168 42.059 -0.691 0.000 0.889 146 L HN 0.270 nan 8.230 nan 0.000 0.432 147 Y N -0.086 119.990 120.300 -0.374 0.000 2.128 147 Y HA -0.344 4.202 4.550 -0.007 0.000 0.284 147 Y C 2.589 178.383 175.900 -0.178 0.000 1.154 147 Y CA 1.802 59.746 58.100 -0.261 0.000 1.149 147 Y CB -0.092 38.260 38.460 -0.180 0.000 0.976 147 Y HN 0.162 nan 8.280 nan 0.000 0.505 148 L N -0.640 120.609 121.223 0.043 0.000 2.013 148 L HA -0.280 4.055 4.340 -0.007 0.000 0.212 148 L C 2.157 179.034 176.870 0.012 0.000 1.073 148 L CA 1.787 56.604 54.840 -0.039 0.000 0.753 148 L CB -0.569 41.387 42.059 -0.172 0.000 0.890 148 L HN 0.216 nan 8.230 nan 0.000 0.432 149 V N -0.920 119.026 119.914 0.055 0.000 2.343 149 V HA -0.341 3.775 4.120 -0.007 0.000 0.247 149 V C 2.623 178.695 176.094 -0.038 0.000 1.051 149 V CA 1.927 64.231 62.300 0.007 0.000 1.036 149 V CB -0.831 31.013 31.823 0.035 0.000 0.654 149 V HN 0.584 nan 8.190 nan 0.000 0.451 150 C N -0.333 118.923 119.300 -0.072 0.000 2.429 150 C HA -0.091 4.365 4.460 -0.007 0.000 0.277 150 C C 2.683 177.640 174.990 -0.054 0.000 1.262 150 C CA 0.726 59.682 59.018 -0.104 0.000 1.733 150 C CB -1.094 26.517 27.740 -0.215 0.000 2.010 150 C HN 0.517 nan 8.230 nan 0.000 0.483 151 L N -0.010 121.192 121.223 -0.036 0.000 1.989 151 L HA -0.250 4.086 4.340 -0.007 0.000 0.211 151 L C 2.721 179.651 176.870 0.100 0.000 1.071 151 L CA 1.778 56.644 54.840 0.043 0.000 0.749 151 L CB -0.554 41.547 42.059 0.070 0.000 0.890 151 L HN 0.380 nan 8.230 nan 0.000 0.431 152 M N -1.129 118.514 119.600 0.073 0.000 2.117 152 M HA -0.200 4.276 4.480 -0.007 0.000 0.262 152 M C 2.257 178.631 176.300 0.122 0.000 1.065 152 M CA 1.393 56.771 55.300 0.129 0.000 1.114 152 M CB -0.334 32.297 32.600 0.052 0.000 1.361 152 M HN 0.085 nan 8.290 nan 0.000 0.408 153 V N -0.481 119.453 119.914 0.033 0.000 2.407 153 V HA -0.299 3.817 4.120 -0.007 0.000 0.248 153 V C 2.408 178.492 176.094 -0.017 0.000 1.055 153 V CA 1.920 64.221 62.300 0.002 0.000 1.049 153 V CB -1.126 30.670 31.823 -0.045 0.000 0.662 153 V HN 0.557 nan 8.190 nan 0.000 0.455 154 H N 0.691 119.703 119.070 -0.098 0.000 2.319 154 H HA -0.155 4.398 4.556 -0.006 0.000 0.299 154 H C 2.283 177.458 175.328 -0.255 0.000 1.092 154 H CA 1.942 57.887 56.048 -0.171 0.000 1.302 154 H CB -0.258 29.435 29.762 -0.114 0.000 1.373 154 H HN 0.430 nan 8.280 nan 0.000 0.497 155 G N 0.240 108.851 108.800 -0.315 0.000 2.446 155 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.217 155 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.217 155 G C 1.711 175.885 174.900 -1.209 0.000 1.168 155 G CA 0.697 45.419 45.100 -0.630 0.000 0.771 155 G HN 0.495 nan 8.290 nan 0.000 0.551 156 F N 1.290 120.675 119.950 -0.941 0.000 2.126 156 F HA -0.030 4.492 4.527 -0.008 0.000 0.299 156 F C 2.462 177.934 175.800 -0.547 0.000 1.096 156 F CA 1.358 58.947 58.000 -0.685 0.000 1.255 156 F CB -0.079 38.772 39.000 -0.248 0.000 0.997 156 F HN 0.113 nan 8.300 nan 0.000 0.479 157 I N -0.355 119.949 120.570 -0.444 0.000 2.286 157 I HA -0.229 3.937 4.170 -0.007 0.000 0.245 157 I C 2.459 177.994 176.117 -0.970 0.000 1.104 157 I CA 0.985 61.935 61.300 -0.584 0.000 1.397 157 I CB -0.448 37.256 38.000 -0.493 0.000 1.072 157 I HN 0.018 nan 8.210 nan 0.000 0.417 158 R N 1.603 121.443 120.500 -1.099 0.000 2.096 158 R HA -0.191 4.145 4.340 -0.007 0.000 0.235 158 R C 1.950 177.830 176.300 -0.699 0.000 1.127 158 R CA 1.669 57.106 56.100 -1.104 0.000 0.968 158 R CB -0.992 28.654 30.300 -1.089 0.000 0.861 158 R HN 0.394 nan 8.270 nan 0.000 0.440 159 N N 0.280 118.565 118.700 -0.692 0.000 2.104 159 N HA -0.203 4.533 4.740 -0.007 0.000 0.190 159 N C 1.370 176.671 175.510 -0.348 0.000 1.024 159 N CA 1.583 54.331 53.050 -0.504 0.000 0.853 159 N CB -0.005 38.111 38.487 -0.618 0.000 1.008 159 N HN 0.412 nan 8.380 nan 0.000 0.424 160 E N -0.280 119.709 120.200 -0.353 0.000 2.038 160 E HA -0.201 4.145 4.350 -0.007 0.000 0.195 160 E C 1.796 178.475 176.600 0.131 0.000 1.000 160 E CA 1.418 57.797 56.400 -0.034 0.000 0.803 160 E CB -0.165 29.511 29.700 -0.040 0.000 0.750 160 E HN 0.465 nan 8.360 nan 0.000 0.448 161 W N 0.748 121.941 121.300 -0.180 0.000 2.321 161 W HA -0.171 4.484 4.660 -0.007 0.000 0.306 161 W C 2.081 178.636 176.519 0.059 0.000 1.217 161 W CA 0.644 57.934 57.345 -0.092 0.000 1.257 161 W CB -1.059 28.210 29.460 -0.318 0.000 1.145 161 W HN 0.148 nan 8.180 nan 0.000 0.509 162 I N 0.519 121.229 120.570 0.232 0.000 2.151 162 I HA -0.388 3.778 4.170 -0.007 0.000 0.243 162 I C 1.833 178.023 176.117 0.121 0.000 1.080 162 I CA 1.669 63.089 61.300 0.200 0.000 1.339 162 I CB -0.793 37.240 38.000 0.055 0.000 1.039 162 I HN -0.086 nan 8.210 nan 0.000 0.409 163 N N 0.980 119.712 118.700 0.052 0.000 2.635 163 N HA -0.088 4.648 4.740 -0.007 0.000 0.191 163 N C 0.624 176.181 175.510 0.079 0.000 1.155 163 N CA 0.290 53.361 53.050 0.034 0.000 0.927 163 N CB -0.440 38.042 38.487 -0.008 0.000 0.976 163 N HN 0.172 nan 8.380 nan 0.000 0.448 164 S N 0.323 116.090 115.700 0.112 0.000 2.546 164 S HA -0.007 4.459 4.470 -0.007 0.000 0.290 164 S C 1.417 176.053 174.600 0.061 0.000 1.262 164 S CA -0.346 57.908 58.200 0.090 0.000 1.083 164 S CB 0.761 64.021 63.200 0.100 0.000 0.859 164 S HN 0.126 nan 8.310 nan 0.000 0.495 165 K N 4.806 125.233 120.400 0.045 0.000 2.057 165 K HA 0.002 4.318 4.320 -0.007 0.000 0.206 165 K C 2.129 178.742 176.600 0.021 0.000 1.050 165 K CA 1.567 57.873 56.287 0.031 0.000 0.935 165 K CB -0.147 32.369 32.500 0.027 0.000 0.715 165 K HN 0.678 nan 8.250 nan 0.000 0.439 166 R N 0.203 120.712 120.500 0.015 0.000 2.091 166 R HA -0.076 4.260 4.340 -0.007 0.000 0.238 166 R C 2.262 178.568 176.300 0.010 0.000 1.136 166 R CA 1.525 57.629 56.100 0.006 0.000 0.959 166 R CB -0.570 29.729 30.300 -0.003 0.000 0.856 166 R HN 0.206 nan 8.270 nan 0.000 0.437 167 L N 0.296 121.533 121.223 0.023 0.000 2.056 167 L HA -0.188 4.148 4.340 -0.007 0.000 0.207 167 L C 2.305 179.195 176.870 0.033 0.000 1.078 167 L CA 1.974 56.833 54.840 0.032 0.000 0.749 167 L CB -0.625 41.470 42.059 0.061 0.000 0.901 167 L HN 0.376 nan 8.230 nan 0.000 0.433 168 S N 1.035 116.756 115.700 0.035 0.000 2.359 168 S HA -0.299 4.166 4.470 -0.007 0.000 0.222 168 S C 2.076 176.683 174.600 0.011 0.000 1.038 168 S CA 1.878 60.094 58.200 0.027 0.000 1.051 168 S CB -0.500 62.717 63.200 0.027 0.000 0.944 168 S HN 0.657 nan 8.310 nan 0.000 0.433 169 R N 0.815 121.317 120.500 0.004 0.000 2.193 169 R HA 0.053 4.389 4.340 -0.007 0.000 0.229 169 R C 2.371 178.662 176.300 -0.014 0.000 1.110 169 R CA 1.426 57.521 56.100 -0.009 0.000 0.988 169 R CB -0.366 29.927 30.300 -0.012 0.000 0.871 169 R HN 0.466 nan 8.270 nan 0.000 0.458 170 K N 1.326 121.722 120.400 -0.008 0.000 2.005 170 K HA 0.048 4.364 4.320 -0.007 0.000 0.206 170 K C 2.147 178.733 176.600 -0.024 0.000 1.044 170 K CA 0.871 57.149 56.287 -0.015 0.000 0.942 170 K CB -0.020 32.474 32.500 -0.010 0.000 0.727 170 K HN 0.117 nan 8.250 nan 0.000 0.439 171 L N 0.836 122.054 121.223 -0.008 0.000 2.127 171 L HA -0.190 4.146 4.340 -0.007 0.000 0.211 171 L C 2.567 179.434 176.870 -0.006 0.000 1.089 171 L CA 1.111 55.948 54.840 -0.006 0.000 0.757 171 L CB -0.567 41.526 42.059 0.056 0.000 0.899 171 L HN 0.330 nan 8.230 nan 0.000 0.434 172 S N 0.747 116.443 115.700 -0.007 0.000 2.387 172 S HA -0.263 4.203 4.470 -0.007 0.000 0.230 172 S C 1.576 176.162 174.600 -0.023 0.000 1.035 172 S CA 2.153 60.346 58.200 -0.013 0.000 1.014 172 S CB -0.476 62.705 63.200 -0.032 0.000 0.836 172 S HN 0.555 nan 8.310 nan 0.000 0.466 173 N N 0.291 118.972 118.700 -0.032 0.000 2.519 173 N HA 0.067 4.803 4.740 -0.007 0.000 0.186 173 N C 1.321 176.819 175.510 -0.020 0.000 1.062 173 N CA 0.654 53.684 53.050 -0.032 0.000 0.910 173 N CB -0.181 38.285 38.487 -0.035 0.000 0.958 173 N HN 0.392 nan 8.380 nan 0.000 0.445 174 L N 0.262 121.474 121.223 -0.017 0.000 2.552 174 L HA 0.061 4.397 4.340 -0.007 0.000 0.227 174 L C -0.155 176.741 176.870 0.044 0.000 1.146 174 L CA 0.248 55.086 54.840 -0.003 0.000 0.858 174 L CB 0.368 42.410 42.059 -0.029 0.000 0.969 174 L HN -0.032 nan 8.230 nan 0.000 0.451 175 V N 0.539 120.482 119.914 0.048 0.000 2.350 175 V HA 0.310 4.426 4.120 -0.007 0.000 0.285 175 V C -2.010 174.132 176.094 0.079 0.000 1.014 175 V CA -1.654 60.697 62.300 0.084 0.000 0.831 175 V CB 1.147 33.042 31.823 0.119 0.000 1.000 175 V HN -0.005 nan 8.190 nan 0.000 0.433 176 P HA 0.120 nan 4.420 nan 0.000 0.270 176 P C 1.012 178.378 177.300 0.110 0.000 1.223 176 P CA -0.123 63.020 63.100 0.073 0.000 0.785 176 P CB 0.995 32.738 31.700 0.070 0.000 0.923 177 E N 1.189 121.440 120.200 0.084 0.000 2.049 177 E HA -0.286 4.060 4.350 -0.007 0.000 0.198 177 E C 1.702 178.408 176.600 0.176 0.000 1.007 177 E CA 1.351 57.824 56.400 0.122 0.000 0.809 177 E CB -0.071 29.670 29.700 0.068 0.000 0.749 177 E HN 0.235 nan 8.360 nan 0.000 0.450 178 K N 0.270 120.738 120.400 0.114 0.000 2.032 178 K HA -0.209 4.107 4.320 -0.007 0.000 0.218 178 K C 2.174 178.838 176.600 0.108 0.000 1.054 178 K CA 1.473 57.817 56.287 0.096 0.000 0.941 178 K CB -0.848 31.692 32.500 0.066 0.000 0.720 178 K HN 0.127 nan 8.250 nan 0.000 0.449 179 V N 0.842 120.828 119.914 0.119 0.000 2.343 179 V HA -0.230 3.886 4.120 -0.007 0.000 0.247 179 V C 2.166 178.341 176.094 0.136 0.000 1.051 179 V CA 1.787 64.153 62.300 0.110 0.000 1.036 179 V CB -0.548 31.343 31.823 0.113 0.000 0.654 179 V HN 0.218 nan 8.190 nan 0.000 0.451 180 F N 1.180 121.169 119.950 0.066 0.000 2.126 180 F HA -0.166 4.356 4.527 -0.007 0.000 0.299 180 F C 2.452 178.350 175.800 0.163 0.000 1.096 180 F CA 1.819 59.885 58.000 0.110 0.000 1.255 180 F CB -0.147 38.906 39.000 0.089 0.000 0.997 180 F HN 0.126 nan 8.300 nan 0.000 0.479 181 E N 0.481 120.755 120.200 0.124 0.000 2.150 181 E HA -0.161 4.184 4.350 -0.007 0.000 0.193 181 E C 2.408 178.992 176.600 -0.027 0.000 0.985 181 E CA 1.054 57.477 56.400 0.039 0.000 0.814 181 E CB -0.538 29.222 29.700 0.100 0.000 0.752 181 E HN 0.472 nan 8.360 nan 0.000 0.466 182 L N 0.221 121.430 121.223 -0.024 0.000 2.217 182 L HA -0.108 4.228 4.340 -0.007 0.000 0.211 182 L C 2.327 179.130 176.870 -0.111 0.000 1.107 182 L CA 0.441 55.250 54.840 -0.051 0.000 0.783 182 L CB -0.169 41.876 42.059 -0.023 0.000 0.919 182 L HN 0.090 nan 8.230 nan 0.000 0.442 183 L N -1.379 119.730 121.223 -0.189 0.000 2.291 183 L HA -0.120 4.215 4.340 -0.007 0.000 0.214 183 L C 0.262 176.758 176.870 -0.623 0.000 1.120 183 L CA 0.644 55.259 54.840 -0.376 0.000 0.799 183 L CB -0.226 41.568 42.059 -0.441 0.000 0.925 183 L HN 0.311 nan 8.230 nan 0.000 0.446 184 H N -0.778 118.154 119.070 -0.230 0.000 2.423 184 H HA 0.258 4.810 4.556 -0.007 0.000 0.237 184 H C -2.343 172.965 175.328 -0.034 0.000 1.391 184 H CA -2.063 53.909 56.048 -0.127 0.000 1.453 184 H CB -0.049 29.569 29.762 -0.240 0.000 1.484 184 H HN -0.027 nan 8.280 nan 0.000 0.505 185 P HA 0.035 nan 4.420 nan 0.000 0.274 185 P C 0.090 177.448 177.300 0.096 0.000 1.231 185 P CA -0.630 62.474 63.100 0.007 0.000 0.790 185 P CB 1.215 32.807 31.700 -0.181 0.000 0.951 186 Q N 1.871 121.690 119.800 0.033 0.000 2.361 186 Q HA 0.023 4.359 4.340 -0.007 0.000 0.276 186 Q C -0.029 176.010 176.000 0.065 0.000 1.022 186 Q CA 0.204 56.044 55.803 0.062 0.000 0.898 186 Q CB 0.306 29.057 28.738 0.022 0.000 1.246 186 Q HN 0.172 nan 8.270 nan 0.000 0.410 187 K N 3.020 123.521 120.400 0.168 0.000 2.451 187 K HA 0.013 4.329 4.320 -0.007 0.000 0.280 187 K C -1.039 175.595 176.600 0.057 0.000 1.020 187 K CA 0.299 56.715 56.287 0.215 0.000 1.008 187 K CB 0.488 33.109 32.500 0.202 0.000 0.917 187 K HN 0.638 nan 8.250 nan 0.000 0.478 188 D N 4.240 124.640 120.400 -0.000 0.000 2.349 188 D HA 0.081 4.717 4.640 -0.007 0.000 0.232 188 D C 0.073 176.372 176.300 -0.002 0.000 1.071 188 D CA -0.252 53.726 54.000 -0.037 0.000 0.832 188 D CB 1.104 41.837 40.800 -0.112 0.000 1.086 188 D HN 0.588 nan 8.370 nan 0.000 0.504 189 E N 2.832 123.034 120.200 0.003 0.000 2.008 189 E HA -0.155 4.191 4.350 -0.007 0.000 0.191 189 E C 1.313 177.913 176.600 0.000 0.000 0.986 189 E CA 0.670 57.077 56.400 0.010 0.000 0.807 189 E CB 0.010 29.716 29.700 0.010 0.000 0.766 189 E HN 0.677 nan 8.360 nan 0.000 0.450 190 E N -0.022 120.173 120.200 -0.009 0.000 2.153 190 E HA -0.143 4.203 4.350 -0.007 0.000 0.194 190 E C -0.012 176.577 176.600 -0.019 0.000 0.988 190 E CA 0.507 56.900 56.400 -0.012 0.000 0.811 190 E CB 0.265 29.957 29.700 -0.014 0.000 0.746 190 E HN -0.104 nan 8.360 nan 0.000 0.466 191 L N -0.112 121.093 121.223 -0.030 0.000 2.549 191 L HA 0.270 4.606 4.340 -0.007 0.000 0.260 191 L C -2.459 174.374 176.870 -0.063 0.000 1.109 191 L CA -1.528 53.287 54.840 -0.041 0.000 0.900 191 L CB 1.829 43.861 42.059 -0.046 0.000 1.119 191 L HN -0.206 nan 8.230 nan 0.000 0.471 192 P HA -0.127 nan 4.420 nan 0.000 0.221 192 P C 1.636 178.865 177.300 -0.118 0.000 1.145 192 P CA 0.762 63.831 63.100 -0.051 0.000 0.795 192 P CB 0.308 32.019 31.700 0.019 0.000 0.775 193 L N -0.046 121.121 121.223 -0.094 0.000 2.081 193 L HA -0.177 4.158 4.340 -0.007 0.000 0.212 193 L C 2.281 179.063 176.870 -0.147 0.000 1.080 193 L CA 1.876 56.653 54.840 -0.105 0.000 0.754 193 L CB -0.648 41.367 42.059 -0.073 0.000 0.893 193 L HN -0.154 nan 8.230 nan 0.000 0.433 194 R N -1.359 119.049 120.500 -0.152 0.000 2.152 194 R HA -0.102 4.234 4.340 -0.007 0.000 0.232 194 R C 2.213 178.358 176.300 -0.258 0.000 1.117 194 R CA 1.292 57.293 56.100 -0.165 0.000 0.981 194 R CB -0.341 29.880 30.300 -0.132 0.000 0.870 194 R HN 0.412 nan 8.270 nan 0.000 0.451 195 S N -0.221 115.232 115.700 -0.411 0.000 2.362 195 S HA -0.069 4.397 4.470 -0.007 0.000 0.221 195 S C 1.904 176.116 174.600 -0.647 0.000 1.032 195 S CA 1.342 59.081 58.200 -0.768 0.000 0.973 195 S CB -0.118 62.138 63.200 -1.574 0.000 0.849 195 S HN 0.315 nan 8.310 nan 0.000 0.465 196 T N 2.604 116.903 114.554 -0.425 0.000 2.653 196 T HA -0.179 4.166 4.350 -0.007 0.000 0.268 196 T C 2.004 176.607 174.700 -0.161 0.000 1.035 196 T CA 1.272 63.258 62.100 -0.190 0.000 1.154 196 T CB -0.292 68.504 68.868 -0.120 0.000 0.862 196 T HN 0.117 nan 8.240 nan 0.000 0.441 197 R N 1.393 121.797 120.500 -0.161 0.000 2.097 197 R HA -0.103 4.233 4.340 -0.007 0.000 0.236 197 R C 2.304 178.536 176.300 -0.113 0.000 1.135 197 R CA 1.826 57.857 56.100 -0.115 0.000 0.934 197 R CB -0.469 29.767 30.300 -0.106 0.000 0.846 197 R HN 0.456 nan 8.270 nan 0.000 0.431 198 K N 0.383 120.690 120.400 -0.155 0.000 2.103 198 K HA -0.123 4.193 4.320 -0.007 0.000 0.207 198 K C 2.224 178.758 176.600 -0.109 0.000 1.048 198 K CA 1.124 57.333 56.287 -0.131 0.000 0.930 198 K CB -0.255 32.147 32.500 -0.163 0.000 0.716 198 K HN 0.186 nan 8.250 nan 0.000 0.444 199 L N 1.191 122.337 121.223 -0.127 0.000 1.989 199 L HA -0.228 4.108 4.340 -0.007 0.000 0.211 199 L C 2.212 179.053 176.870 -0.048 0.000 1.071 199 L CA 1.450 56.244 54.840 -0.076 0.000 0.749 199 L CB -0.269 41.769 42.059 -0.035 0.000 0.890 199 L HN 0.227 nan 8.230 nan 0.000 0.431 200 L N -0.345 120.851 121.223 -0.045 0.000 2.081 200 L HA -0.300 4.036 4.340 -0.007 0.000 0.212 200 L C 2.245 179.115 176.870 0.000 0.000 1.080 200 L CA 1.618 56.449 54.840 -0.016 0.000 0.754 200 L CB -0.694 41.351 42.059 -0.023 0.000 0.893 200 L HN 0.378 nan 8.230 nan 0.000 0.433 201 D N 0.084 120.474 120.400 -0.015 0.000 2.084 201 D HA -0.149 4.487 4.640 -0.007 0.000 0.194 201 D C 2.157 178.468 176.300 0.018 0.000 0.990 201 D CA 1.525 55.524 54.000 -0.001 0.000 0.826 201 D CB -0.218 40.572 40.800 -0.016 0.000 0.971 201 D HN 0.210 nan 8.370 nan 0.000 0.453 202 G N 0.481 109.282 108.800 0.002 0.000 2.446 202 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.217 202 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.217 202 G C 1.828 176.758 174.900 0.049 0.000 1.168 202 G CA 0.854 45.962 45.100 0.014 0.000 0.771 202 G HN 0.346 nan 8.290 nan 0.000 0.551 203 L N 0.209 121.463 121.223 0.053 0.000 2.012 203 L HA -0.135 4.201 4.340 -0.007 0.000 0.210 203 L C 2.821 179.785 176.870 0.157 0.000 1.073 203 L CA 1.904 56.815 54.840 0.119 0.000 0.748 203 L CB -0.439 41.686 42.059 0.109 0.000 0.891 203 L HN 0.249 nan 8.230 nan 0.000 0.431 204 K N 0.546 121.009 120.400 0.104 0.000 2.063 204 K HA -0.206 4.109 4.320 -0.007 0.000 0.208 204 K C 2.150 178.826 176.600 0.126 0.000 1.048 204 K CA 1.466 57.814 56.287 0.102 0.000 0.928 204 K CB 0.050 32.589 32.500 0.064 0.000 0.713 204 K HN 0.204 nan 8.250 nan 0.000 0.442 205 K N 0.040 120.508 120.400 0.112 0.000 2.148 205 K HA -0.115 4.200 4.320 -0.007 0.000 0.204 205 K C 2.239 178.942 176.600 0.172 0.000 1.050 205 K CA 1.281 57.640 56.287 0.120 0.000 0.942 205 K CB -0.175 32.380 32.500 0.091 0.000 0.724 205 K HN 0.282 nan 8.250 nan 0.000 0.446 206 C N 1.035 120.452 119.300 0.196 0.000 2.440 206 C HA -0.054 4.402 4.460 -0.007 0.000 0.278 206 C C 2.702 177.983 174.990 0.485 0.000 1.295 206 C CA 0.431 59.607 59.018 0.264 0.000 1.738 206 C CB -0.542 27.295 27.740 0.161 0.000 1.987 206 C HN 0.511 nan 8.230 nan 0.000 0.492 207 M N 0.695 120.561 119.600 0.443 0.000 2.149 207 M HA -0.203 4.273 4.480 -0.007 0.000 0.261 207 M C 2.060 178.558 176.300 0.329 0.000 1.064 207 M CA 1.846 57.364 55.300 0.362 0.000 1.102 207 M CB -0.207 32.484 32.600 0.151 0.000 1.369 207 M HN 0.436 nan 8.290 nan 0.000 0.408 208 E N 0.193 120.545 120.200 0.254 0.000 2.028 208 E HA -0.195 4.151 4.350 -0.007 0.000 0.190 208 E C 1.814 178.552 176.600 0.230 0.000 0.984 208 E CA 1.669 58.189 56.400 0.200 0.000 0.800 208 E CB -0.358 29.427 29.700 0.141 0.000 0.758 208 E HN 0.588 nan 8.360 nan 0.000 0.448 209 L N -0.713 120.658 121.223 0.247 0.000 2.265 209 L HA -0.047 4.289 4.340 -0.007 0.000 0.215 209 L C 2.083 179.148 176.870 0.324 0.000 1.117 209 L CA 1.275 56.255 54.840 0.233 0.000 0.782 209 L CB -0.999 41.176 42.059 0.194 0.000 0.914 209 L HN 0.251 nan 8.230 nan 0.000 0.441 210 W N 1.042 122.500 121.300 0.264 0.000 2.409 210 W HA -0.124 4.532 4.660 -0.006 0.000 0.299 210 W C 2.213 178.924 176.519 0.320 0.000 1.203 210 W CA 1.270 58.829 57.345 0.357 0.000 1.298 210 W CB 0.010 29.770 29.460 0.499 0.000 1.127 210 W HN 0.292 nan 8.180 nan 0.000 0.528 211 Q N 0.762 120.748 119.800 0.310 0.000 2.152 211 Q HA -0.243 4.093 4.340 -0.007 0.000 0.206 211 Q C 1.864 177.915 176.000 0.086 0.000 0.985 211 Q CA 1.728 57.634 55.803 0.172 0.000 0.863 211 Q CB -0.602 28.233 28.738 0.162 0.000 0.904 211 Q HN 0.244 nan 8.270 nan 0.000 0.422 212 K N -0.335 120.121 120.400 0.093 0.000 2.062 212 K HA -0.148 4.168 4.320 -0.007 0.000 0.205 212 K C 2.020 178.615 176.600 -0.009 0.000 1.051 212 K CA 1.268 57.584 56.287 0.049 0.000 0.941 212 K CB -0.236 32.309 32.500 0.076 0.000 0.719 212 K HN 0.248 nan 8.250 nan 0.000 0.440 213 H N -0.897 118.091 119.070 -0.137 0.000 2.326 213 H HA -0.086 4.466 4.556 -0.007 0.000 0.301 213 H C -0.214 174.895 175.328 -0.365 0.000 1.081 213 H CA 1.153 57.037 56.048 -0.274 0.000 1.334 213 H CB -0.136 29.396 29.762 -0.384 0.000 1.385 213 H HN 0.242 nan 8.280 nan 0.000 0.504 214 W N 2.984 123.800 121.300 -0.806 0.000 2.598 214 W HA 0.078 4.734 4.660 -0.007 0.000 0.396 214 W C 0.135 176.420 176.519 -0.390 0.000 1.142 214 W CA -0.152 56.767 57.345 -0.710 0.000 1.568 214 W CB 0.188 29.322 29.460 -0.544 0.000 1.637 214 W HN 0.369 nan 8.180 nan 0.000 0.417 215 K N 3.311 123.367 120.400 -0.573 0.000 2.365 215 K HA 0.061 4.377 4.320 -0.007 0.000 0.197 215 K C 0.438 176.921 176.600 -0.195 0.000 1.042 215 K CA 0.606 56.705 56.287 -0.312 0.000 0.987 215 K CB 0.557 32.869 32.500 -0.314 0.000 0.779 215 K HN 0.139 nan 8.250 nan 0.000 0.484 216 I N 1.460 121.866 120.570 -0.273 0.000 2.512 216 I HA 0.119 4.285 4.170 -0.007 0.000 0.287 216 I C -0.702 175.465 176.117 0.083 0.000 1.069 216 I CA -0.424 60.844 61.300 -0.054 0.000 1.056 216 I CB 1.931 39.956 38.000 0.041 0.000 1.229 216 I HN -0.116 nan 8.210 nan 0.000 0.429 217 T N 5.282 119.958 114.554 0.205 0.000 2.824 217 T HA 0.568 4.914 4.350 -0.007 0.000 0.280 217 T C 0.008 174.798 174.700 0.149 0.000 0.995 217 T CA -0.982 61.288 62.100 0.284 0.000 1.009 217 T CB 2.115 71.123 68.868 0.234 0.000 0.955 217 T HN 0.371 nan 8.240 nan 0.000 0.452 218 K N 1.729 122.208 120.400 0.132 0.000 2.166 218 K HA 0.468 4.784 4.320 -0.007 0.000 0.245 218 K C -0.040 176.574 176.600 0.024 0.000 0.967 218 K CA -1.164 55.164 56.287 0.068 0.000 0.863 218 K CB 1.508 34.052 32.500 0.074 0.000 1.107 218 K HN 0.347 nan 8.250 nan 0.000 0.436 219 K N 1.388 121.809 120.400 0.035 0.000 2.258 219 K HA 0.099 4.414 4.320 -0.007 0.000 0.264 219 K C -0.134 176.527 176.600 0.102 0.000 1.007 219 K CA 0.060 56.393 56.287 0.078 0.000 0.941 219 K CB 0.224 32.723 32.500 -0.001 0.000 0.966 219 K HN 0.435 nan 8.250 nan 0.000 0.480 220 Y N 1.243 121.737 120.300 0.324 0.000 2.578 220 Y HA -0.132 4.414 4.550 -0.007 0.000 0.339 220 Y C 1.675 177.706 175.900 0.219 0.000 1.231 220 Y CA 0.128 58.401 58.100 0.288 0.000 1.461 220 Y CB 0.430 39.095 38.460 0.341 0.000 1.323 220 Y HN 0.622 nan 8.280 nan 0.000 0.590 221 D N 0.692 121.296 120.400 0.340 0.000 2.091 221 D HA -0.108 4.528 4.640 -0.007 0.000 0.199 221 D C -0.025 176.387 176.300 0.188 0.000 0.980 221 D CA 1.583 55.706 54.000 0.206 0.000 0.831 221 D CB 0.131 41.026 40.800 0.158 0.000 0.987 221 D HN 0.473 nan 8.370 nan 0.000 0.460 222 N N 0.244 119.068 118.700 0.207 0.000 2.751 222 N HA 0.069 4.805 4.740 -0.007 0.000 0.238 222 N C -0.884 174.720 175.510 0.156 0.000 1.351 222 N CA 0.040 53.185 53.050 0.159 0.000 0.751 222 N CB 1.714 40.265 38.487 0.107 0.000 1.342 222 N HN -0.143 nan 8.380 nan 0.000 0.540 223 E N -0.404 119.896 120.200 0.168 0.000 3.673 223 E HA -0.232 4.114 4.350 -0.007 0.000 0.309 223 E C 1.112 177.780 176.600 0.113 0.000 0.819 223 E CA 1.251 57.713 56.400 0.103 0.000 1.111 223 E CB -1.441 28.306 29.700 0.078 0.000 1.561 223 E HN 0.869 nan 8.360 nan 0.000 0.450 224 G N 0.105 108.971 108.800 0.110 0.000 2.702 224 G HA2 -0.393 3.563 3.960 -0.007 0.000 0.342 224 G HA3 -0.393 3.563 3.960 -0.007 0.000 0.342 224 G C 0.737 175.656 174.900 0.031 0.000 1.258 224 G CA 0.805 45.932 45.100 0.044 0.000 0.990 224 G HN 0.426 nan 8.290 nan 0.000 0.548 225 L N 0.319 121.473 121.223 -0.114 0.000 2.910 225 L HA 0.365 4.701 4.340 -0.007 0.000 0.252 225 L C 0.292 177.030 176.870 -0.220 0.000 1.195 225 L CA -0.546 54.221 54.840 -0.121 0.000 1.003 225 L CB -0.029 41.957 42.059 -0.122 0.000 1.328 225 L HN 0.355 nan 8.230 nan 0.000 0.540 226 Y N 0.343 120.553 120.300 -0.150 0.000 2.426 226 Y HA 0.024 4.571 4.550 -0.006 0.000 0.344 226 Y C 0.964 176.794 175.900 -0.116 0.000 1.256 226 Y CA -0.196 57.821 58.100 -0.138 0.000 1.451 226 Y CB 0.433 38.794 38.460 -0.166 0.000 1.342 226 Y HN 0.028 nan 8.280 nan 0.000 0.600 227 M N 3.520 123.137 119.600 0.027 0.000 2.284 227 M HA 0.052 4.528 4.480 -0.007 0.000 0.351 227 M C -0.378 175.854 176.300 -0.114 0.000 1.443 227 M CA 0.574 55.817 55.300 -0.095 0.000 1.031 227 M CB 0.134 32.676 32.600 -0.097 0.000 1.893 227 M HN 0.636 nan 8.290 nan 0.000 0.456 228 R N 2.448 122.828 120.500 -0.200 0.000 2.500 228 R HA 0.359 4.695 4.340 -0.007 0.000 0.275 228 R C 0.051 176.162 176.300 -0.315 0.000 1.051 228 R CA -0.318 55.667 56.100 -0.191 0.000 1.088 228 R CB 1.098 31.313 30.300 -0.142 0.000 1.063 228 R HN 0.742 nan 8.270 nan 0.000 0.511 229 T N -1.957 112.463 114.554 -0.223 0.000 2.899 229 T HA 0.099 4.445 4.350 -0.007 0.000 0.284 229 T C 0.992 175.544 174.700 -0.247 0.000 1.004 229 T CA -0.660 61.292 62.100 -0.247 0.000 1.043 229 T CB 0.677 69.496 68.868 -0.082 0.000 1.013 229 T HN 0.640 nan 8.240 nan 0.000 0.518 230 W N 0.831 122.102 121.300 -0.049 0.000 2.335 230 W HA -0.023 4.633 4.660 -0.007 0.000 0.311 230 W C 2.739 179.220 176.519 -0.064 0.000 1.213 230 W CA 1.037 58.338 57.345 -0.074 0.000 1.274 230 W CB -0.292 29.128 29.460 -0.067 0.000 1.148 230 W HN 0.682 nan 8.180 nan 0.000 0.498 231 K N 1.024 121.528 120.400 0.174 0.000 2.113 231 K HA -0.236 4.080 4.320 -0.007 0.000 0.208 231 K C 1.655 178.288 176.600 0.055 0.000 1.047 231 K CA 1.979 58.322 56.287 0.093 0.000 0.928 231 K CB -0.304 32.236 32.500 0.067 0.000 0.716 231 K HN 0.175 nan 8.250 nan 0.000 0.446 232 E N -0.247 119.969 120.200 0.027 0.000 2.106 232 E HA -0.153 4.193 4.350 -0.007 0.000 0.192 232 E C 2.037 178.652 176.600 0.025 0.000 0.984 232 E CA 1.419 57.828 56.400 0.015 0.000 0.806 232 E CB -0.102 29.592 29.700 -0.010 0.000 0.750 232 E HN 0.379 nan 8.360 nan 0.000 0.458 233 I N 1.030 121.607 120.570 0.012 0.000 2.233 233 I HA -0.214 3.952 4.170 -0.007 0.000 0.243 233 I C 2.678 178.816 176.117 0.035 0.000 1.093 233 I CA 0.891 62.206 61.300 0.025 0.000 1.380 233 I CB -0.225 37.753 38.000 -0.038 0.000 1.067 233 I HN 0.098 nan 8.210 nan 0.000 0.413 234 E N 1.069 121.293 120.200 0.040 0.000 2.070 234 E HA -0.267 4.079 4.350 -0.007 0.000 0.197 234 E C 2.248 178.874 176.600 0.043 0.000 1.004 234 E CA 1.585 58.006 56.400 0.036 0.000 0.805 234 E CB 0.080 29.805 29.700 0.042 0.000 0.744 234 E HN 0.282 nan 8.360 nan 0.000 0.451 235 M N 0.627 120.253 119.600 0.044 0.000 2.319 235 M HA -0.080 4.396 4.480 -0.007 0.000 0.265 235 M C 2.547 178.877 176.300 0.050 0.000 1.068 235 M CA 1.297 56.623 55.300 0.043 0.000 1.118 235 M CB -1.004 31.618 32.600 0.037 0.000 1.395 235 M HN 0.149 nan 8.290 nan 0.000 0.435 236 S N 1.108 116.843 115.700 0.058 0.000 2.359 236 S HA -0.129 4.337 4.470 -0.007 0.000 0.224 236 S C 2.175 176.825 174.600 0.084 0.000 1.035 236 S CA 1.466 59.709 58.200 0.071 0.000 1.018 236 S CB -0.742 62.511 63.200 0.089 0.000 0.876 236 S HN 0.414 nan 8.310 nan 0.000 0.448 237 A N 3.233 126.108 122.820 0.092 0.000 1.873 237 A HA -0.251 4.065 4.320 -0.007 0.000 0.218 237 A C 2.115 179.751 177.584 0.086 0.000 1.193 237 A CA 2.377 54.474 52.037 0.101 0.000 0.629 237 A CB -1.786 17.274 19.000 0.101 0.000 0.826 237 A HN 0.710 nan 8.150 nan 0.000 0.447 238 N N 1.220 119.961 118.700 0.068 0.000 2.111 238 N HA -0.186 4.550 4.740 -0.007 0.000 0.197 238 N C 0.435 175.979 175.510 0.055 0.000 1.011 238 N CA 1.901 54.985 53.050 0.056 0.000 0.880 238 N CB -0.470 38.044 38.487 0.045 0.000 1.031 238 N HN 0.812 nan 8.380 nan 0.000 0.444 239 N N -0.842 117.891 118.700 0.054 0.000 2.384 239 N HA 0.200 4.936 4.740 -0.007 0.000 0.301 239 N C -0.902 174.636 175.510 0.046 0.000 1.133 239 N CA -0.708 52.368 53.050 0.043 0.000 0.853 239 N CB 1.717 40.219 38.487 0.026 0.000 1.241 239 N HN -0.045 nan 8.380 nan 0.000 0.502 240 K N 0.420 120.838 120.400 0.029 0.000 2.138 240 K HA 0.359 4.675 4.320 -0.007 0.000 0.251 240 K C -0.534 175.994 176.600 -0.121 0.000 1.015 240 K CA -0.016 56.270 56.287 -0.002 0.000 0.917 240 K CB 0.749 33.259 32.500 0.017 0.000 1.021 240 K HN 0.623 nan 8.250 nan 0.000 0.485 241 R N 0.258 120.547 120.500 -0.352 0.000 2.734 241 R HA 0.248 4.584 4.340 -0.007 0.000 0.271 241 R C -1.359 174.487 176.300 -0.757 0.000 1.021 241 R CA -0.960 54.889 56.100 -0.418 0.000 0.893 241 R CB 1.333 31.457 30.300 -0.294 0.000 1.244 241 R HN 0.337 nan 8.270 nan 0.000 0.464 242 K N 2.329 122.468 120.400 -0.435 0.000 2.292 242 K HA 0.153 4.468 4.320 -0.007 0.000 0.290 242 K C -0.858 175.569 176.600 -0.288 0.000 1.083 242 K CA 0.040 56.124 56.287 -0.338 0.000 0.918 242 K CB 0.202 32.628 32.500 -0.123 0.000 1.089 242 K HN 0.354 nan 8.250 nan 0.000 0.473 243 F N 3.789 123.767 119.950 0.046 0.000 2.651 243 F HA 0.079 4.602 4.527 -0.007 0.000 0.347 243 F C 0.891 176.723 175.800 0.054 0.000 1.284 243 F CA -0.616 57.414 58.000 0.050 0.000 1.175 243 F CB -0.123 38.904 39.000 0.045 0.000 1.542 243 F HN 0.182 nan 8.300 nan 0.000 0.661 244 K N 2.562 123.059 120.400 0.162 0.000 2.166 244 K HA 0.093 4.409 4.320 -0.007 0.000 0.273 244 K C -0.184 176.509 176.600 0.156 0.000 1.095 244 K CA 0.015 56.383 56.287 0.135 0.000 0.985 244 K CB -0.521 32.039 32.500 0.099 0.000 1.172 244 K HN 0.396 nan 8.250 nan 0.000 0.401 245 T N 4.776 119.423 114.554 0.154 0.000 2.888 245 T HA 0.134 4.480 4.350 -0.007 0.000 0.301 245 T C -0.179 174.609 174.700 0.147 0.000 1.001 245 T CA -0.331 61.857 62.100 0.146 0.000 1.147 245 T CB 0.416 69.355 68.868 0.118 0.000 0.931 245 T HN 0.461 nan 8.240 nan 0.000 0.541 246 L N 4.015 125.344 121.223 0.177 0.000 2.319 246 L HA 0.479 4.815 4.340 -0.007 0.000 0.281 246 L C -0.189 176.828 176.870 0.244 0.000 1.005 246 L CA -0.382 54.588 54.840 0.216 0.000 0.828 246 L CB 0.822 43.047 42.059 0.276 0.000 1.227 246 L HN 0.496 nan 8.230 nan 0.000 0.415 247 K N 3.203 123.698 120.400 0.158 0.000 2.132 247 K HA 0.409 4.725 4.320 -0.007 0.000 0.241 247 K C 0.650 177.155 176.600 -0.159 0.000 1.000 247 K CA -0.814 55.516 56.287 0.072 0.000 0.911 247 K CB 1.468 33.979 32.500 0.017 0.000 1.093 247 K HN 0.529 nan 8.250 nan 0.000 0.460 248 R N 0.632 120.810 120.500 -0.537 0.000 2.091 248 R HA -0.165 4.171 4.340 -0.007 0.000 0.238 248 R C 1.787 177.749 176.300 -0.562 0.000 1.136 248 R CA 2.280 57.612 56.100 -1.280 0.000 0.959 248 R CB -0.156 29.438 30.300 -1.176 0.000 0.856 248 R HN 0.635 nan 8.270 nan 0.000 0.437 249 S N 1.048 116.580 115.700 -0.280 0.000 2.356 249 S HA -0.140 4.325 4.470 -0.007 0.000 0.223 249 S C 1.340 175.909 174.600 -0.052 0.000 1.032 249 S CA 1.437 59.558 58.200 -0.132 0.000 1.005 249 S CB -0.395 62.755 63.200 -0.084 0.000 0.867 249 S HN 0.391 nan 8.310 nan 0.000 0.449 250 D N 1.132 121.525 120.400 -0.012 0.000 2.116 250 D HA -0.111 4.525 4.640 -0.007 0.000 0.193 250 D C 1.599 177.967 176.300 0.114 0.000 0.998 250 D CA 0.973 55.009 54.000 0.060 0.000 0.836 250 D CB -0.479 40.383 40.800 0.103 0.000 0.951 250 D HN 0.416 nan 8.370 nan 0.000 0.449 251 F N 1.588 121.545 119.950 0.012 0.000 2.126 251 F HA -0.171 4.352 4.527 -0.007 0.000 0.299 251 F C 2.165 178.029 175.800 0.106 0.000 1.096 251 F CA 1.215 59.287 58.000 0.121 0.000 1.255 251 F CB -0.332 38.803 39.000 0.225 0.000 0.997 251 F HN -0.113 nan 8.300 nan 0.000 0.479 252 L N -0.224 120.972 121.223 -0.045 0.000 2.027 252 L HA -0.182 4.154 4.340 -0.007 0.000 0.206 252 L C 2.705 179.511 176.870 -0.106 0.000 1.074 252 L CA 1.517 56.286 54.840 -0.118 0.000 0.745 252 L CB -0.818 41.225 42.059 -0.026 0.000 0.898 252 L HN 0.034 nan 8.230 nan 0.000 0.433 253 R N -0.029 120.437 120.500 -0.056 0.000 2.096 253 R HA -0.149 4.187 4.340 -0.007 0.000 0.235 253 R C 2.444 178.714 176.300 -0.050 0.000 1.127 253 R CA 1.351 57.428 56.100 -0.038 0.000 0.968 253 R CB -0.354 29.937 30.300 -0.014 0.000 0.861 253 R HN 0.389 nan 8.270 nan 0.000 0.440 254 A N 0.227 123.020 122.820 -0.045 0.000 1.858 254 A HA -0.135 4.181 4.320 -0.007 0.000 0.216 254 A C 2.264 179.778 177.584 -0.116 0.000 1.190 254 A CA 1.562 53.575 52.037 -0.040 0.000 0.617 254 A CB -0.671 18.367 19.000 0.063 0.000 0.827 254 A HN 0.151 nan 8.150 nan 0.000 0.443 255 V N 1.154 121.028 119.914 -0.067 0.000 2.332 255 V HA -0.257 3.859 4.120 -0.007 0.000 0.248 255 V C 2.901 179.105 176.094 0.182 0.000 1.055 255 V CA 2.449 64.850 62.300 0.168 0.000 1.038 255 V CB -0.939 30.884 31.823 -0.001 0.000 0.651 255 V HN 0.784 nan 8.190 nan 0.000 0.450 256 S N -0.560 115.163 115.700 0.039 0.000 2.436 256 S HA -0.084 4.382 4.470 -0.007 0.000 0.228 256 S C 1.804 176.401 174.600 -0.005 0.000 1.014 256 S CA 0.750 58.986 58.200 0.061 0.000 0.950 256 S CB -0.229 62.975 63.200 0.006 0.000 0.784 256 S HN 0.614 nan 8.310 nan 0.000 0.504 257 K N 0.753 121.023 120.400 -0.217 0.000 2.323 257 K HA 0.241 4.557 4.320 -0.007 0.000 0.197 257 K C 1.055 177.062 176.600 -0.988 0.000 1.043 257 K CA 0.460 56.475 56.287 -0.454 0.000 0.997 257 K CB -0.040 32.255 32.500 -0.342 0.000 0.807 257 K HN 0.514 nan 8.250 nan 0.000 0.497 258 G N 2.291 110.367 108.800 -1.206 0.000 2.171 258 G HA2 -0.231 3.725 3.960 -0.007 0.000 0.238 258 G HA3 -0.231 3.725 3.960 -0.007 0.000 0.238 258 G C -0.787 172.786 174.900 -2.211 0.000 1.039 258 G CA -0.159 43.674 45.100 -2.112 0.000 0.759 258 G HN 0.502 nan 8.290 nan 0.000 0.501 259 H N -0.414 117.922 119.070 -1.223 0.000 2.595 259 H HA 0.598 5.150 4.556 -0.007 0.000 0.313 259 H C 0.629 175.841 175.328 -0.193 0.000 1.023 259 H CA 0.126 55.802 56.048 -0.620 0.000 1.218 259 H CB 1.690 31.256 29.762 -0.326 0.000 1.403 259 H HN 0.933 nan 8.280 nan 0.000 0.477 260 G N 2.444 111.413 108.800 0.282 0.000 2.328 260 G HA2 0.103 4.059 3.960 -0.007 0.000 0.299 260 G HA3 0.103 4.059 3.960 -0.007 0.000 0.299 260 G C -1.458 173.750 174.900 0.514 0.000 1.435 260 G CA -1.125 44.275 45.100 0.499 0.000 0.865 260 G HN 0.628 nan 8.290 nan 0.000 0.601 261 D N -0.059 120.511 120.400 0.283 0.000 2.363 261 D HA 0.429 5.065 4.640 -0.007 0.000 0.240 261 D C -1.517 174.808 176.300 0.041 0.000 1.236 261 D CA -1.243 52.803 54.000 0.076 0.000 0.927 261 D CB 0.667 41.430 40.800 -0.061 0.000 1.150 261 D HN 0.135 nan 8.370 nan 0.000 0.458 262 P HA -0.145 nan 4.420 nan 0.000 0.218 262 P C 0.419 177.771 177.300 0.086 0.000 1.146 262 P CA 1.128 64.217 63.100 -0.018 0.000 0.813 262 P CB 0.095 31.823 31.700 0.046 0.000 0.778 263 D N -0.688 119.842 120.400 0.217 0.000 2.077 263 D HA -0.093 4.542 4.640 -0.007 0.000 0.196 263 D C 2.002 178.312 176.300 0.016 0.000 0.986 263 D CA 1.013 55.146 54.000 0.221 0.000 0.829 263 D CB -0.865 40.161 40.800 0.377 0.000 0.983 263 D HN 0.166 nan 8.370 nan 0.000 0.453 264 I N 0.690 121.332 120.570 0.120 0.000 2.194 264 I HA -0.296 3.870 4.170 -0.007 0.000 0.246 264 I C 2.535 178.635 176.117 -0.030 0.000 1.093 264 I CA 0.897 62.324 61.300 0.210 0.000 1.355 264 I CB -0.283 37.957 38.000 0.400 0.000 1.046 264 I HN -0.072 nan 8.210 nan 0.000 0.413 265 S N 0.527 116.002 115.700 -0.375 0.000 2.365 265 S HA -0.204 4.262 4.470 -0.007 0.000 0.221 265 S C 2.188 176.654 174.600 -0.223 0.000 1.037 265 S CA 2.202 59.887 58.200 -0.859 0.000 1.060 265 S CB -0.468 62.136 63.200 -0.992 0.000 0.974 265 S HN 0.382 nan 8.310 nan 0.000 0.427 266 V N 0.264 120.094 119.914 -0.140 0.000 2.469 266 V HA -0.221 3.895 4.120 -0.007 0.000 0.251 266 V C 2.230 178.289 176.094 -0.058 0.000 1.064 266 V CA 2.122 64.358 62.300 -0.105 0.000 1.066 266 V CB -1.387 30.437 31.823 0.001 0.000 0.667 266 V HN 0.470 nan 8.190 nan 0.000 0.461 267 Q N 1.228 121.003 119.800 -0.042 0.000 2.084 267 Q HA -0.025 4.311 4.340 -0.007 0.000 0.202 267 Q C 2.461 178.519 176.000 0.097 0.000 0.978 267 Q CA 1.907 57.725 55.803 0.026 0.000 0.844 267 Q CB -0.678 28.107 28.738 0.078 0.000 0.898 267 Q HN 0.761 nan 8.270 nan 0.000 0.426 268 G N 0.182 109.050 108.800 0.113 0.000 2.418 268 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.217 268 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.217 268 G C 1.189 175.856 174.900 -0.389 0.000 1.158 268 G CA 0.475 45.678 45.100 0.172 0.000 0.771 268 G HN 0.361 nan 8.290 nan 0.000 0.545 269 F N 1.298 120.563 119.950 -1.142 0.000 2.095 269 F HA -0.141 4.382 4.527 -0.007 0.000 0.298 269 F C 2.690 178.136 175.800 -0.589 0.000 1.104 269 F CA 1.628 58.739 58.000 -1.481 0.000 1.232 269 F CB -0.243 37.942 39.000 -1.358 0.000 0.987 269 F HN 0.008 nan 8.300 nan 0.000 0.475 270 V N 0.717 120.560 119.914 -0.118 0.000 2.287 270 V HA -0.368 3.748 4.120 -0.007 0.000 0.248 270 V C 2.765 178.777 176.094 -0.136 0.000 1.053 270 V CA 1.940 64.201 62.300 -0.065 0.000 1.027 270 V CB -1.584 30.256 31.823 0.029 0.000 0.646 270 V HN 0.527 nan 8.190 nan 0.000 0.447 271 A N -0.674 122.090 122.820 -0.092 0.000 1.940 271 A HA -0.292 4.024 4.320 -0.007 0.000 0.219 271 A C 2.284 179.823 177.584 -0.074 0.000 1.176 271 A CA 2.435 54.456 52.037 -0.026 0.000 0.631 271 A CB -0.528 18.518 19.000 0.077 0.000 0.814 271 A HN 0.551 nan 8.150 nan 0.000 0.446 272 M N -0.495 118.994 119.600 -0.186 0.000 2.067 272 M HA -0.105 4.371 4.480 -0.007 0.000 0.260 272 M C 1.968 178.156 176.300 -0.187 0.000 1.069 272 M CA 1.754 56.952 55.300 -0.171 0.000 1.117 272 M CB -0.311 32.153 32.600 -0.227 0.000 1.334 272 M HN 0.412 nan 8.290 nan 0.000 0.407 273 L N -0.217 120.808 121.223 -0.331 0.000 2.079 273 L HA -0.238 4.098 4.340 -0.007 0.000 0.210 273 L C 2.610 179.448 176.870 -0.054 0.000 1.081 273 L CA 1.432 56.143 54.840 -0.215 0.000 0.752 273 L CB -0.666 41.234 42.059 -0.265 0.000 0.896 273 L HN 0.388 nan 8.230 nan 0.000 0.433 274 R N -0.311 120.163 120.500 -0.044 0.000 2.115 274 R HA -0.054 4.282 4.340 -0.007 0.000 0.226 274 R C 2.109 178.431 176.300 0.037 0.000 1.100 274 R CA 1.068 57.173 56.100 0.009 0.000 0.980 274 R CB -0.246 30.050 30.300 -0.007 0.000 0.875 274 R HN 0.291 nan 8.270 nan 0.000 0.445 275 A N -0.395 122.439 122.820 0.023 0.000 2.235 275 A HA -0.031 4.285 4.320 -0.007 0.000 0.208 275 A C 1.296 178.932 177.584 0.085 0.000 1.172 275 A CA 0.437 52.498 52.037 0.040 0.000 0.786 275 A CB -0.077 18.934 19.000 0.020 0.000 0.804 275 A HN 0.351 nan 8.150 nan 0.000 0.479 276 C N 0.023 119.409 119.300 0.143 0.000 2.881 276 C HA 0.337 4.793 4.460 -0.007 0.000 0.290 276 C C 1.043 176.288 174.990 0.425 0.000 1.362 276 C CA -0.458 58.766 59.018 0.342 0.000 1.757 276 C CB -1.736 26.203 27.740 0.331 0.000 2.265 276 C HN 0.749 nan 8.230 nan 0.000 0.600 277 N N 1.112 119.962 118.700 0.250 0.000 2.721 277 N HA -0.181 4.554 4.740 -0.007 0.000 0.249 277 N C -0.125 175.552 175.510 0.277 0.000 1.072 277 N CA 0.956 54.144 53.050 0.230 0.000 0.710 277 N CB -0.486 38.130 38.487 0.214 0.000 0.993 277 N HN 0.597 nan 8.380 nan 0.000 0.547 278 V N -0.445 119.564 119.914 0.158 0.000 2.539 278 V HA 0.441 4.556 4.120 -0.007 0.000 0.292 278 V C 0.664 176.810 176.094 0.086 0.000 1.045 278 V CA -0.901 61.438 62.300 0.066 0.000 0.945 278 V CB 1.880 33.671 31.823 -0.053 0.000 0.993 278 V HN 0.210 nan 8.190 nan 0.000 0.464 279 N N 4.149 122.911 118.700 0.103 0.000 2.671 279 N HA 0.334 5.070 4.740 -0.007 0.000 0.274 279 N C -0.121 175.556 175.510 0.278 0.000 1.188 279 N CA 0.517 53.664 53.050 0.162 0.000 1.065 279 N CB -0.097 38.470 38.487 0.134 0.000 1.415 279 N HN 1.100 nan 8.380 nan 0.000 0.511 280 A N 3.368 126.313 122.820 0.208 0.000 2.276 280 A HA 0.549 4.865 4.320 -0.007 0.000 0.316 280 A C 0.267 177.963 177.584 0.186 0.000 1.229 280 A CA -0.696 51.479 52.037 0.231 0.000 0.851 280 A CB 0.754 19.828 19.000 0.123 0.000 1.165 280 A HN 0.602 nan 8.150 nan 0.000 0.513 281 R N 1.040 121.653 120.500 0.190 0.000 2.404 281 R HA 0.425 4.761 4.340 -0.007 0.000 0.291 281 R C -0.744 175.575 176.300 0.032 0.000 1.025 281 R CA -0.730 55.389 56.100 0.032 0.000 0.991 281 R CB 1.197 31.391 30.300 -0.177 0.000 1.053 281 R HN 0.632 nan 8.270 nan 0.000 0.479 282 L N 4.125 125.365 121.223 0.029 0.000 2.319 282 L HA 0.285 4.621 4.340 -0.007 0.000 0.280 282 L C -0.862 176.008 176.870 -0.001 0.000 1.099 282 L CA 0.187 55.055 54.840 0.046 0.000 0.828 282 L CB 0.751 42.847 42.059 0.062 0.000 1.150 282 L HN 0.440 nan 8.230 nan 0.000 0.442 283 I N 6.552 127.016 120.570 -0.176 0.000 2.362 283 I HA 0.360 4.526 4.170 -0.007 0.000 0.289 283 I C -0.221 175.563 176.117 -0.555 0.000 0.994 283 I CA -0.325 60.658 61.300 -0.528 0.000 1.158 283 I CB 1.192 38.498 38.000 -1.156 0.000 1.315 283 I HN 0.724 nan 8.210 nan 0.000 0.451 284 M N 5.172 124.532 119.600 -0.401 0.000 2.190 284 M HA 0.336 4.812 4.480 -0.007 0.000 0.312 284 M C -0.668 175.352 176.300 -0.466 0.000 0.990 284 M CA -0.256 54.772 55.300 -0.453 0.000 0.927 284 M CB 1.670 34.204 32.600 -0.110 0.000 1.571 284 M HN 0.545 nan 8.290 nan 0.000 0.427 285 S N 4.909 120.295 115.700 -0.525 0.000 2.473 285 S HA 0.319 4.785 4.470 -0.007 0.000 0.312 285 S C -0.515 173.964 174.600 -0.202 0.000 1.087 285 S CA -0.647 57.393 58.200 -0.267 0.000 1.077 285 S CB -0.533 62.599 63.200 -0.113 0.000 1.065 285 S HN 0.845 nan 8.310 nan 0.000 0.510 286 C N 5.221 124.478 119.300 -0.072 0.000 2.633 286 C HA 0.227 4.683 4.460 -0.007 0.000 0.415 286 C C 0.569 175.578 174.990 0.032 0.000 1.393 286 C CA -0.575 58.434 59.018 -0.015 0.000 1.700 286 C CB -0.446 27.328 27.740 0.057 0.000 2.541 286 C HN 0.663 nan 8.230 nan 0.000 0.603 287 Q N 4.303 124.080 119.800 -0.037 0.000 2.721 287 Q HA 0.288 4.624 4.340 -0.007 0.000 0.257 287 Q C -2.081 173.840 176.000 -0.132 0.000 1.070 287 Q CA -1.522 54.248 55.803 -0.055 0.000 0.910 287 Q CB 0.780 29.457 28.738 -0.100 0.000 1.163 287 Q HN 0.619 nan 8.270 nan 0.000 0.501 288 P HA 0.298 nan 4.420 nan 0.000 0.277 288 P C -2.571 174.501 177.300 -0.381 0.000 1.271 288 P CA -1.496 61.334 63.100 -0.451 0.000 0.795 288 P CB 0.176 31.612 31.700 -0.440 0.000 1.101 289 P HA 0.104 nan 4.420 nan 0.000 0.274 289 P C -0.446 176.839 177.300 -0.026 0.000 1.231 289 P CA 0.077 62.823 63.100 -0.589 0.000 0.790 289 P CB 0.158 30.981 31.700 -1.462 0.000 0.951 290 D N 1.541 121.927 120.400 -0.024 0.000 2.359 290 D HA 0.033 4.669 4.640 -0.007 0.000 0.250 290 D C 0.881 177.452 176.300 0.451 0.000 1.264 290 D CA -0.369 53.739 54.000 0.180 0.000 0.911 290 D CB -0.484 40.328 40.800 0.020 0.000 1.056 290 D HN 0.259 nan 8.370 nan 0.000 0.499 291 F N 1.478 121.629 119.950 0.335 0.000 2.546 291 F HA 0.012 4.535 4.527 -0.006 0.000 0.298 291 F C 1.471 177.299 175.800 0.047 0.000 1.120 291 F CA 0.277 58.404 58.000 0.212 0.000 1.456 291 F CB -0.578 38.413 39.000 -0.015 0.000 1.088 291 F HN 0.135 nan 8.300 nan 0.000 0.572 292 T N -0.211 113.941 114.554 -0.670 0.000 3.067 292 T HA -0.071 4.275 4.350 -0.007 0.000 0.261 292 T C 0.631 175.234 174.700 -0.162 0.000 1.110 292 T CA 0.370 62.185 62.100 -0.475 0.000 1.113 292 T CB -0.572 67.971 68.868 -0.542 0.000 0.917 292 T HN 0.171 nan 8.240 nan 0.000 0.499 293 N N 1.507 120.200 118.700 -0.011 0.000 2.402 293 N HA 0.161 4.897 4.740 -0.007 0.000 0.259 293 N C 0.136 175.671 175.510 0.041 0.000 1.167 293 N CA -0.053 53.044 53.050 0.078 0.000 0.949 293 N CB 0.609 39.230 38.487 0.223 0.000 1.212 293 N HN -0.022 nan 8.380 nan 0.000 0.493 294 M N 1.938 121.523 119.600 -0.024 0.000 2.475 294 M HA 0.199 4.675 4.480 -0.007 0.000 0.261 294 M C -0.000 176.270 176.300 -0.050 0.000 1.177 294 M CA 0.017 55.278 55.300 -0.064 0.000 0.979 294 M CB 0.074 32.636 32.600 -0.062 0.000 1.482 294 M HN 0.221 nan 8.290 nan 0.000 0.484 295 K N -0.194 120.200 120.400 -0.009 0.000 2.270 295 K HA 0.108 4.424 4.320 -0.007 0.000 0.276 295 K C 1.016 177.613 176.600 -0.005 0.000 1.023 295 K CA -0.249 56.038 56.287 0.000 0.000 0.955 295 K CB 1.418 33.933 32.500 0.025 0.000 0.975 295 K HN 0.028 nan 8.250 nan 0.000 0.471 296 I N 1.202 121.764 120.570 -0.013 0.000 2.333 296 I HA -0.130 4.036 4.170 -0.007 0.000 0.246 296 I C 0.347 176.472 176.117 0.012 0.000 1.106 296 I CA 1.245 62.537 61.300 -0.013 0.000 1.411 296 I CB 0.115 38.102 38.000 -0.022 0.000 1.082 296 I HN 0.584 nan 8.210 nan 0.000 0.420 297 D N 0.102 120.510 120.400 0.015 0.000 2.313 297 D HA 0.184 4.820 4.640 -0.007 0.000 0.239 297 D C 0.017 176.339 176.300 0.037 0.000 1.142 297 D CA 0.015 54.029 54.000 0.023 0.000 0.847 297 D CB 0.591 41.399 40.800 0.013 0.000 1.082 297 D HN 0.252 nan 8.370 nan 0.000 0.480 298 T N 0.147 114.732 114.554 0.053 0.000 3.313 298 T HA 0.311 4.657 4.350 -0.007 0.000 0.263 298 T C 0.264 174.985 174.700 0.036 0.000 0.983 298 T CA -0.697 61.441 62.100 0.063 0.000 0.963 298 T CB -0.312 68.629 68.868 0.121 0.000 1.141 298 T HN 0.089 nan 8.240 nan 0.000 0.526 299 S N 1.671 117.385 115.700 0.025 0.000 2.585 299 S HA 0.549 5.015 4.470 -0.007 0.000 0.273 299 S C 0.040 174.646 174.600 0.009 0.000 1.339 299 S CA -0.578 57.632 58.200 0.016 0.000 1.028 299 S CB 0.513 63.721 63.200 0.013 0.000 0.906 299 S HN 0.498 nan 8.310 nan 0.000 0.528 300 L N 1.836 123.062 121.223 0.005 0.000 2.323 300 L HA 0.449 4.785 4.340 -0.007 0.000 0.265 300 L C 0.125 176.997 176.870 0.003 0.000 1.012 300 L CA -0.889 53.952 54.840 0.001 0.000 0.820 300 L CB 1.605 43.661 42.059 -0.005 0.000 1.334 300 L HN 0.572 nan 8.230 nan 0.000 0.427 301 N N 0.026 118.727 118.700 0.002 0.000 2.452 301 N HA 0.087 4.823 4.740 -0.007 0.000 0.266 301 N C 0.974 176.489 175.510 0.008 0.000 1.175 301 N CA 0.338 53.391 53.050 0.005 0.000 0.945 301 N CB 1.373 39.862 38.487 0.004 0.000 1.063 301 N HN 0.777 nan 8.380 nan 0.000 0.472 302 G N 3.077 111.883 108.800 0.011 0.000 2.464 302 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.217 302 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.217 302 G C 0.599 175.512 174.900 0.021 0.000 1.138 302 G CA -0.104 45.006 45.100 0.017 0.000 0.793 302 G HN 0.689 nan 8.290 nan 0.000 0.539 303 N N 1.027 119.738 118.700 0.017 0.000 2.447 303 N HA -0.059 4.677 4.740 -0.007 0.000 0.263 303 N C 0.069 175.593 175.510 0.023 0.000 1.226 303 N CA -0.173 52.888 53.050 0.019 0.000 0.906 303 N CB 0.029 38.525 38.487 0.015 0.000 1.060 303 N HN 0.059 nan 8.380 nan 0.000 0.468 304 N N 1.389 120.108 118.700 0.032 0.000 2.678 304 N HA -0.261 4.475 4.740 -0.007 0.000 0.249 304 N C 0.666 176.200 175.510 0.040 0.000 1.119 304 N CA 0.727 53.801 53.050 0.040 0.000 0.718 304 N CB -0.990 37.514 38.487 0.028 0.000 1.060 304 N HN 0.690 nan 8.380 nan 0.000 0.552 305 A N -0.257 122.591 122.820 0.046 0.000 1.902 305 A HA -0.189 4.127 4.320 -0.007 0.000 0.217 305 A C 1.932 179.530 177.584 0.024 0.000 1.181 305 A CA 1.669 53.723 52.037 0.028 0.000 0.623 305 A CB -0.590 18.431 19.000 0.035 0.000 0.818 305 A HN 0.513 nan 8.150 nan 0.000 0.443 306 Y N 0.676 120.957 120.300 -0.033 0.000 2.109 306 Y HA -0.192 4.354 4.550 -0.007 0.000 0.285 306 Y C 2.225 178.098 175.900 -0.044 0.000 1.131 306 Y CA 2.414 60.492 58.100 -0.038 0.000 1.121 306 Y CB -0.278 38.182 38.460 0.000 0.000 0.987 306 Y HN 0.207 nan 8.280 nan 0.000 0.495 307 K N 0.564 121.029 120.400 0.110 0.000 2.173 307 K HA -0.194 4.122 4.320 -0.007 0.000 0.207 307 K C 1.569 178.120 176.600 -0.082 0.000 1.046 307 K CA 1.872 58.176 56.287 0.028 0.000 0.929 307 K CB -0.399 32.147 32.500 0.077 0.000 0.720 307 K HN 0.406 nan 8.250 nan 0.000 0.453 308 D N -0.595 119.758 120.400 -0.078 0.000 2.249 308 D HA -0.043 4.593 4.640 -0.007 0.000 0.205 308 D C 1.681 177.904 176.300 -0.130 0.000 0.962 308 D CA 0.593 54.551 54.000 -0.070 0.000 0.860 308 D CB 0.025 40.809 40.800 -0.028 0.000 0.955 308 D HN 0.194 nan 8.370 nan 0.000 0.505 309 M N 0.803 120.233 119.600 -0.283 0.000 2.156 309 M HA -0.119 4.357 4.480 -0.007 0.000 0.264 309 M C 1.637 177.554 176.300 -0.640 0.000 1.067 309 M CA 1.215 56.206 55.300 -0.516 0.000 1.131 309 M CB 0.257 32.448 32.600 -0.683 0.000 1.368 309 M HN -0.057 nan 8.290 nan 0.000 0.416 310 V N -1.995 117.593 119.914 -0.543 0.000 3.630 310 V HA -0.004 4.112 4.120 -0.007 0.000 0.273 310 V C 1.663 177.699 176.094 -0.096 0.000 1.248 310 V CA 0.939 63.075 62.300 -0.274 0.000 1.170 310 V CB -1.360 30.301 31.823 -0.271 0.000 0.899 310 V HN 0.480 nan 8.190 nan 0.000 0.457 311 K N -0.065 120.258 120.400 -0.129 0.000 2.283 311 K HA 0.009 4.325 4.320 -0.007 0.000 0.202 311 K C -0.246 176.070 176.600 -0.473 0.000 1.048 311 K CA 0.909 57.045 56.287 -0.252 0.000 0.948 311 K CB 0.008 32.371 32.500 -0.228 0.000 0.742 311 K HN 0.633 nan 8.250 nan 0.000 0.458 312 Y N 0.060 120.386 120.300 0.044 0.000 2.492 312 Y HA 0.356 4.902 4.550 -0.007 0.000 0.346 312 Y C -2.401 173.604 175.900 0.174 0.000 0.997 312 Y CA -2.880 55.254 58.100 0.058 0.000 1.025 312 Y CB 1.948 40.423 38.460 0.025 0.000 1.263 312 Y HN -0.028 nan 8.280 nan 0.000 0.454 313 P HA 0.236 nan 4.420 nan 0.000 0.278 313 P C 0.068 177.541 177.300 0.290 0.000 1.258 313 P CA -0.205 63.081 63.100 0.310 0.000 0.811 313 P CB 1.782 33.658 31.700 0.294 0.000 1.063 314 I N -0.831 119.809 120.570 0.116 0.000 2.729 314 I HA 0.145 4.311 4.170 -0.007 0.000 0.256 314 I C 1.036 177.018 176.117 -0.224 0.000 1.115 314 I CA 0.572 61.760 61.300 -0.187 0.000 1.446 314 I CB -0.721 36.916 38.000 -0.604 0.000 1.176 314 I HN 0.172 nan 8.210 nan 0.000 0.446 315 F N 0.252 120.261 119.950 0.099 0.000 2.422 315 F HA 0.391 4.913 4.527 -0.007 0.000 0.333 315 F C 0.318 176.255 175.800 0.229 0.000 1.095 315 F CA -0.686 57.316 58.000 0.003 0.000 1.038 315 F CB 1.123 40.136 39.000 0.022 0.000 1.156 315 F HN 0.116 nan 8.300 nan 0.000 0.483 316 W N 1.618 123.010 121.300 0.152 0.000 3.690 316 W HA 0.710 5.366 4.660 -0.006 0.000 0.395 316 W C -1.910 174.660 176.519 0.086 0.000 1.113 316 W CA -1.394 55.995 57.345 0.073 0.000 1.158 316 W CB 0.609 30.080 29.460 0.019 0.000 1.555 316 W HN 0.598 nan 8.180 nan 0.000 0.628 317 C N 0.991 120.524 119.300 0.388 0.000 2.797 317 C HA 0.692 5.148 4.460 -0.007 0.000 0.306 317 C C -1.126 174.085 174.990 0.368 0.000 1.207 317 C CA -0.222 58.958 59.018 0.269 0.000 1.507 317 C CB 1.245 29.158 27.740 0.289 0.000 2.028 317 C HN 0.657 nan 8.230 nan 0.000 0.475 318 E N 2.589 122.959 120.200 0.285 0.000 2.222 318 E HA 0.659 5.005 4.350 -0.007 0.000 0.267 318 E C -1.388 175.553 176.600 0.568 0.000 0.884 318 E CA -0.532 56.108 56.400 0.400 0.000 0.764 318 E CB 2.344 32.186 29.700 0.236 0.000 1.169 318 E HN 0.540 nan 8.360 nan 0.000 0.413 319 V N 2.975 123.258 119.914 0.616 0.000 2.604 319 V HA 0.273 4.389 4.120 -0.007 0.000 0.305 319 V C -0.790 175.470 176.094 0.276 0.000 1.043 319 V CA -0.922 61.659 62.300 0.468 0.000 0.888 319 V CB 1.851 33.816 31.823 0.236 0.000 0.995 319 V HN 0.688 nan 8.190 nan 0.000 0.429 320 W N 5.125 126.232 121.300 -0.322 0.000 2.358 320 W HA 0.285 4.943 4.660 -0.003 0.000 0.307 320 W C -0.472 175.775 176.519 -0.453 0.000 1.203 320 W CA -0.244 56.592 57.345 -0.847 0.000 1.279 320 W CB 1.227 29.937 29.460 -1.249 0.000 1.264 320 W HN 0.644 nan 8.180 nan 0.000 0.474 321 D N 6.564 126.307 120.400 -1.096 0.000 2.393 321 D HA -0.023 4.613 4.640 -0.007 0.000 0.232 321 D C 1.389 176.912 176.300 -1.296 0.000 1.192 321 D CA 0.049 53.533 54.000 -0.860 0.000 0.882 321 D CB 1.064 41.554 40.800 -0.516 0.000 1.038 321 D HN 0.570 nan 8.370 nan 0.000 0.499 322 K N 3.067 122.862 120.400 -1.008 0.000 2.211 322 K HA -0.140 4.175 4.320 -0.007 0.000 0.203 322 K C 1.191 177.388 176.600 -0.672 0.000 1.050 322 K CA 0.983 56.812 56.287 -0.763 0.000 0.945 322 K CB -0.266 31.914 32.500 -0.532 0.000 0.732 322 K HN 0.265 nan 8.250 nan 0.000 0.451 323 F N 2.424 122.169 119.950 -0.342 0.000 2.163 323 F HA -0.092 4.432 4.527 -0.005 0.000 0.297 323 F C 2.675 178.305 175.800 -0.284 0.000 1.094 323 F CA 1.260 59.112 58.000 -0.247 0.000 1.290 323 F CB -0.310 38.573 39.000 -0.195 0.000 1.017 323 F HN 0.181 nan 8.300 nan 0.000 0.483 324 S N -1.018 114.565 115.700 -0.195 0.000 2.535 324 S HA 0.124 4.590 4.470 -0.007 0.000 0.214 324 S C 0.716 175.052 174.600 -0.440 0.000 0.980 324 S CA -0.246 57.800 58.200 -0.257 0.000 0.907 324 S CB -0.341 62.727 63.200 -0.219 0.000 0.790 324 S HN 0.237 nan 8.310 nan 0.000 0.510 325 K N 1.187 121.158 120.400 -0.714 0.000 3.077 325 K HA -0.135 4.181 4.320 -0.007 0.000 0.264 325 K C -0.777 175.244 176.600 -0.965 0.000 1.008 325 K CA 0.868 56.549 56.287 -1.010 0.000 0.740 325 K CB -1.191 30.767 32.500 -0.903 0.000 1.273 325 K HN 0.487 nan 8.250 nan 0.000 0.477 326 K N -0.791 118.970 120.400 -1.065 0.000 2.443 326 K HA 0.359 4.675 4.320 -0.007 0.000 0.251 326 K C -0.436 175.752 176.600 -0.688 0.000 0.972 326 K CA -0.761 55.132 56.287 -0.657 0.000 0.833 326 K CB 0.845 33.110 32.500 -0.391 0.000 1.317 326 K HN 0.022 nan 8.250 nan 0.000 0.441 327 W N 1.643 122.845 121.300 -0.162 0.000 2.266 327 W HA 0.322 4.977 4.660 -0.009 0.000 0.317 327 W C 0.434 176.920 176.519 -0.056 0.000 1.310 327 W CA -0.287 57.074 57.345 0.026 0.000 1.207 327 W CB 0.355 29.914 29.460 0.165 0.000 1.199 327 W HN 0.277 nan 8.180 nan 0.000 0.544 328 I N 3.213 123.921 120.570 0.229 0.000 2.385 328 I HA 0.202 4.368 4.170 -0.007 0.000 0.294 328 I C 0.294 176.576 176.117 0.275 0.000 0.988 328 I CA -0.567 60.828 61.300 0.157 0.000 1.265 328 I CB 1.083 39.127 38.000 0.075 0.000 1.388 328 I HN 0.212 nan 8.210 nan 0.000 0.480 329 T N 5.859 120.551 114.554 0.231 0.000 2.771 329 T HA 0.424 4.770 4.350 -0.007 0.000 0.291 329 T C -0.225 174.608 174.700 0.221 0.000 0.954 329 T CA -0.389 61.895 62.100 0.306 0.000 1.045 329 T CB 1.094 70.138 68.868 0.294 0.000 0.917 329 T HN 0.230 nan 8.240 nan 0.000 0.484 330 V N 3.702 123.777 119.914 0.267 0.000 2.443 330 V HA 0.380 4.496 4.120 -0.007 0.000 0.293 330 V C -0.629 175.527 176.094 0.103 0.000 1.021 330 V CA -0.920 61.472 62.300 0.153 0.000 0.848 330 V CB 1.746 33.682 31.823 0.188 0.000 0.998 330 V HN 0.829 nan 8.190 nan 0.000 0.424 331 D N 7.396 127.790 120.400 -0.010 0.000 2.462 331 D HA 0.409 5.045 4.640 -0.007 0.000 0.249 331 D C -1.588 174.620 176.300 -0.152 0.000 1.117 331 D CA -2.070 51.900 54.000 -0.051 0.000 0.900 331 D CB 2.335 43.097 40.800 -0.065 0.000 1.039 331 D HN 0.248 nan 8.370 nan 0.000 0.516 332 P HA -0.019 nan 4.420 nan 0.000 0.236 332 P C 0.953 178.145 177.300 -0.180 0.000 1.177 332 P CA 0.182 63.031 63.100 -0.420 0.000 0.773 332 P CB 0.997 31.973 31.700 -1.208 0.000 0.878 333 V N -0.402 119.440 119.914 -0.121 0.000 2.743 333 V HA 0.058 4.174 4.120 -0.007 0.000 0.237 333 V C 2.397 178.499 176.094 0.014 0.000 1.113 333 V CA 1.097 63.384 62.300 -0.021 0.000 1.141 333 V CB -0.744 31.064 31.823 -0.026 0.000 0.873 333 V HN 0.110 nan 8.190 nan 0.000 0.486 334 N N 0.691 119.404 118.700 0.021 0.000 2.187 334 N HA 0.036 4.772 4.740 -0.007 0.000 0.190 334 N C 1.644 177.149 175.510 -0.009 0.000 1.052 334 N CA 1.576 54.646 53.050 0.033 0.000 0.863 334 N CB -0.156 38.372 38.487 0.068 0.000 1.041 334 N HN 0.300 nan 8.380 nan 0.000 0.447 335 L N 1.032 122.233 121.223 -0.037 0.000 2.418 335 L HA 0.149 4.484 4.340 -0.007 0.000 0.218 335 L C 0.149 176.998 176.870 -0.035 0.000 1.125 335 L CA 0.228 55.035 54.840 -0.056 0.000 0.835 335 L CB -0.120 41.891 42.059 -0.079 0.000 0.953 335 L HN 0.198 nan 8.230 nan 0.000 0.454 336 K N 1.396 121.777 120.400 -0.032 0.000 3.451 336 K HA -0.175 4.141 4.320 -0.007 0.000 0.273 336 K C -0.168 176.421 176.600 -0.019 0.000 0.944 336 K CA 0.818 57.090 56.287 -0.025 0.000 0.734 336 K CB -2.384 30.118 32.500 0.002 0.000 1.437 336 K HN 0.513 nan 8.250 nan 0.000 0.454 337 T N -2.225 112.312 114.554 -0.028 0.000 2.896 337 T HA 0.797 5.143 4.350 -0.007 0.000 0.297 337 T C -0.165 174.534 174.700 -0.001 0.000 1.108 337 T CA -1.068 61.027 62.100 -0.009 0.000 1.004 337 T CB 2.106 70.971 68.868 -0.005 0.000 1.159 337 T HN 0.182 nan 8.240 nan 0.000 0.499 338 I N 1.498 122.080 120.570 0.020 0.000 2.465 338 I HA 0.582 4.748 4.170 -0.007 0.000 0.291 338 I C -0.293 175.848 176.117 0.039 0.000 1.014 338 I CA -0.563 60.762 61.300 0.041 0.000 1.093 338 I CB 1.959 39.989 38.000 0.050 0.000 1.267 338 I HN 0.965 nan 8.210 nan 0.000 0.431 339 E N 4.797 125.028 120.200 0.052 0.000 2.413 339 E HA 0.497 4.843 4.350 -0.007 0.000 0.277 339 E C -1.717 174.909 176.600 0.044 0.000 0.958 339 E CA -1.047 55.380 56.400 0.044 0.000 0.779 339 E CB 1.593 31.321 29.700 0.048 0.000 1.278 339 E HN 0.477 nan 8.360 nan 0.000 0.456 340 Q N 1.583 121.398 119.800 0.024 0.000 2.644 340 Q HA 0.291 4.627 4.340 -0.007 0.000 0.245 340 Q C -0.743 175.264 176.000 0.011 0.000 1.064 340 Q CA -0.699 55.106 55.803 0.002 0.000 0.860 340 Q CB 1.639 30.364 28.738 -0.023 0.000 1.145 340 Q HN 0.343 nan 8.270 nan 0.000 0.515 341 V N 2.795 122.714 119.914 0.010 0.000 2.539 341 V HA -0.120 3.996 4.120 -0.007 0.000 0.300 341 V C 1.088 177.252 176.094 0.116 0.000 1.019 341 V CA 0.807 63.126 62.300 0.032 0.000 1.160 341 V CB 0.136 31.929 31.823 -0.051 0.000 0.901 341 V HN 0.718 nan 8.190 nan 0.000 0.481 342 R N 3.685 124.260 120.500 0.125 0.000 2.107 342 R HA 0.287 4.623 4.340 -0.007 0.000 0.195 342 R C 0.959 177.320 176.300 0.103 0.000 1.214 342 R CA 0.309 56.508 56.100 0.164 0.000 1.129 342 R CB -0.105 30.255 30.300 0.099 0.000 1.045 342 R HN 0.504 nan 8.270 nan 0.000 0.489 343 L N -0.463 120.795 121.223 0.058 0.000 2.653 343 L HA 0.268 4.604 4.340 -0.007 0.000 0.230 343 L C 0.671 177.558 176.870 0.029 0.000 1.055 343 L CA 0.653 55.495 54.840 0.002 0.000 0.880 343 L CB -0.513 41.534 42.059 -0.021 0.000 1.195 343 L HN 0.230 nan 8.230 nan 0.000 0.492 344 H N -0.351 118.704 119.070 -0.024 0.000 2.569 344 H HA 0.497 5.049 4.556 -0.007 0.000 0.357 344 H C -1.048 174.280 175.328 0.001 0.000 1.153 344 H CA -0.072 55.968 56.048 -0.014 0.000 1.193 344 H CB 2.548 32.309 29.762 -0.001 0.000 1.602 344 H HN -0.037 nan 8.280 nan 0.000 0.523 345 S N 2.861 118.299 115.700 -0.437 0.000 2.521 345 S HA 0.256 4.722 4.470 -0.007 0.000 0.295 345 S C 0.485 174.929 174.600 -0.260 0.000 1.098 345 S CA -0.816 57.269 58.200 -0.193 0.000 0.999 345 S CB 1.189 64.352 63.200 -0.063 0.000 1.034 345 S HN 0.760 nan 8.310 nan 0.000 0.483 346 K N 3.085 123.494 120.400 0.014 0.000 2.504 346 K HA 0.052 4.368 4.320 -0.007 0.000 0.195 346 K C 0.678 177.322 176.600 0.074 0.000 1.036 346 K CA 0.792 57.142 56.287 0.104 0.000 0.984 346 K CB -0.185 32.374 32.500 0.099 0.000 0.788 346 K HN 0.487 nan 8.250 nan 0.000 0.488 347 L N 0.093 121.280 121.223 -0.059 0.000 2.556 347 L HA 0.157 4.493 4.340 -0.007 0.000 0.226 347 L C 0.702 177.457 176.870 -0.191 0.000 1.089 347 L CA -0.005 54.729 54.840 -0.176 0.000 0.864 347 L CB 0.166 41.786 42.059 -0.731 0.000 1.067 347 L HN -0.083 nan 8.230 nan 0.000 0.477 348 A N 2.265 124.984 122.820 -0.168 0.000 2.484 348 A HA 0.341 4.657 4.320 -0.007 0.000 0.268 348 A C -2.158 175.121 177.584 -0.509 0.000 1.114 348 A CA -0.978 50.922 52.037 -0.229 0.000 0.780 348 A CB -0.808 18.100 19.000 -0.153 0.000 1.061 348 A HN -0.032 nan 8.150 nan 0.000 0.505 349 P HA 0.241 nan 4.420 nan 0.000 0.268 349 P C -0.646 176.275 177.300 -0.631 0.000 1.205 349 P CA 0.073 62.349 63.100 -1.375 0.000 0.771 349 P CB 0.738 31.991 31.700 -0.745 0.000 0.858 350 K N 1.232 121.360 120.400 -0.453 0.000 2.422 350 K HA 0.709 5.025 4.320 -0.007 0.000 0.251 350 K C -0.529 176.081 176.600 0.016 0.000 0.933 350 K CA -0.087 56.147 56.287 -0.088 0.000 0.798 350 K CB 1.769 34.294 32.500 0.042 0.000 1.238 350 K HN 0.806 nan 8.250 nan 0.000 0.428 351 G N 0.507 109.313 108.800 0.010 0.000 3.055 351 G HA2 -0.162 3.794 3.960 -0.007 0.000 0.686 351 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.686 351 G C 0.424 175.326 174.900 0.004 0.000 1.087 351 G CA -0.558 44.557 45.100 0.024 0.000 0.779 351 G HN 0.352 nan 8.290 nan 0.000 0.599 352 V N 2.512 122.424 119.914 -0.003 0.000 2.250 352 V HA -0.275 3.841 4.120 -0.007 0.000 0.253 352 V C 3.494 179.583 176.094 -0.008 0.000 1.065 352 V CA 3.824 66.117 62.300 -0.012 0.000 1.039 352 V CB -1.412 30.403 31.823 -0.013 0.000 0.647 352 V HN 2.012 nan 8.190 nan 0.000 0.446 353 A N -0.955 121.867 122.820 0.003 0.000 1.870 353 A HA -0.361 3.955 4.320 -0.007 0.000 0.219 353 A C 2.366 179.953 177.584 0.005 0.000 1.224 353 A CA 2.768 54.808 52.037 0.005 0.000 0.650 353 A CB -1.441 17.568 19.000 0.015 0.000 0.836 353 A HN 0.620 nan 8.150 nan 0.000 0.454 354 C N -1.429 117.887 119.300 0.027 0.000 2.429 354 C HA -0.149 4.306 4.460 -0.007 0.000 0.277 354 C C 2.766 177.759 174.990 0.005 0.000 1.262 354 C CA 0.873 59.918 59.018 0.045 0.000 1.733 354 C CB -1.606 26.222 27.740 0.147 0.000 2.010 354 C HN 0.725 nan 8.230 nan 0.000 0.483 355 C N 0.412 119.698 119.300 -0.023 0.000 2.511 355 C HA 0.004 4.460 4.460 -0.007 0.000 0.277 355 C C 2.238 177.209 174.990 -0.032 0.000 1.451 355 C CA 0.426 59.418 59.018 -0.042 0.000 1.735 355 C CB -1.779 25.925 27.740 -0.060 0.000 1.704 355 C HN 0.589 nan 8.230 nan 0.000 0.571 356 E N 1.003 121.187 120.200 -0.026 0.000 2.208 356 E HA -0.036 4.310 4.350 -0.007 0.000 0.193 356 E C 2.217 178.798 176.600 -0.032 0.000 0.988 356 E CA 0.944 57.326 56.400 -0.030 0.000 0.828 356 E CB 0.040 29.724 29.700 -0.027 0.000 0.763 356 E HN 0.529 nan 8.360 nan 0.000 0.478 357 R N -0.814 119.675 120.500 -0.018 0.000 2.509 357 R HA 0.220 4.556 4.340 -0.007 0.000 0.297 357 R C -0.089 176.274 176.300 0.104 0.000 0.951 357 R CA -0.028 56.078 56.100 0.011 0.000 1.103 357 R CB 0.653 30.927 30.300 -0.044 0.000 1.283 357 R HN -0.103 nan 8.270 nan 0.000 0.534 358 N N 1.156 119.894 118.700 0.062 0.000 2.725 358 N HA 0.144 4.880 4.740 -0.007 0.000 0.248 358 N C -1.356 174.145 175.510 -0.015 0.000 1.402 358 N CA -0.111 52.982 53.050 0.073 0.000 0.766 358 N CB 0.849 39.411 38.487 0.125 0.000 1.223 358 N HN 0.045 nan 8.380 nan 0.000 0.515 359 M N 2.933 122.517 119.600 -0.026 0.000 2.094 359 M HA 0.283 4.758 4.480 -0.007 0.000 0.348 359 M C -0.538 175.727 176.300 -0.058 0.000 1.267 359 M CA -0.646 54.623 55.300 -0.052 0.000 1.125 359 M CB 0.658 33.227 32.600 -0.051 0.000 1.527 359 M HN 0.311 nan 8.290 nan 0.000 0.447 360 L N 7.403 128.583 121.223 -0.072 0.000 2.361 360 L HA 0.343 4.679 4.340 -0.007 0.000 0.278 360 L C 0.766 177.561 176.870 -0.125 0.000 1.113 360 L CA 0.383 55.182 54.840 -0.068 0.000 0.849 360 L CB -0.011 42.020 42.059 -0.047 0.000 1.155 360 L HN 0.874 nan 8.230 nan 0.000 0.452 361 R N 2.731 123.115 120.500 -0.194 0.000 2.624 361 R HA 0.046 4.382 4.340 -0.007 0.000 0.176 361 R C -0.935 174.972 176.300 -0.654 0.000 0.956 361 R CA -0.257 55.575 56.100 -0.447 0.000 1.723 361 R CB 0.301 30.249 30.300 -0.587 0.000 1.693 361 R HN 0.514 nan 8.270 nan 0.000 0.520 362 Y N 1.947 122.230 120.300 -0.029 0.000 2.681 362 Y HA 0.470 5.015 4.550 -0.007 0.000 0.347 362 Y C -0.348 175.524 175.900 -0.046 0.000 1.029 362 Y CA -0.987 57.099 58.100 -0.024 0.000 1.279 362 Y CB 2.133 40.606 38.460 0.022 0.000 1.096 362 Y HN -0.236 nan 8.280 nan 0.000 0.580 363 V N 5.258 125.199 119.914 0.045 0.000 2.353 363 V HA 0.305 4.420 4.120 -0.007 0.000 0.264 363 V C -0.046 175.995 176.094 -0.088 0.000 1.049 363 V CA -0.396 61.860 62.300 -0.074 0.000 0.896 363 V CB 0.283 32.078 31.823 -0.046 0.000 1.025 363 V HN 0.473 nan 8.190 nan 0.000 0.475 364 I N 4.235 124.694 120.570 -0.185 0.000 2.412 364 I HA 0.683 4.849 4.170 -0.007 0.000 0.296 364 I C 0.448 176.292 176.117 -0.455 0.000 0.987 364 I CA -0.066 61.066 61.300 -0.280 0.000 1.180 364 I CB 1.870 39.689 38.000 -0.302 0.000 1.340 364 I HN 0.632 nan 8.210 nan 0.000 0.455 365 A N 6.449 128.992 122.820 -0.462 0.000 2.287 365 A HA 0.727 5.043 4.320 -0.007 0.000 0.317 365 A C -1.440 175.859 177.584 -0.474 0.000 1.220 365 A CA -0.334 51.455 52.037 -0.413 0.000 0.835 365 A CB 0.108 18.913 19.000 -0.323 0.000 1.180 365 A HN 0.547 nan 8.150 nan 0.000 0.500 366 Y N 1.362 121.589 120.300 -0.121 0.000 2.360 366 Y HA 0.475 5.020 4.550 -0.008 0.000 0.337 366 Y C 0.331 176.154 175.900 -0.130 0.000 1.039 366 Y CA -0.704 57.336 58.100 -0.100 0.000 1.109 366 Y CB 1.671 40.056 38.460 -0.125 0.000 1.201 366 Y HN 0.877 nan 8.280 nan 0.000 0.458 367 D N -0.270 120.142 120.400 0.020 0.000 2.449 367 D HA 0.436 5.072 4.640 -0.007 0.000 0.250 367 D C 0.707 176.911 176.300 -0.159 0.000 1.050 367 D CA -0.918 53.066 54.000 -0.028 0.000 1.024 367 D CB 1.124 41.943 40.800 0.032 0.000 1.218 367 D HN 0.367 nan 8.370 nan 0.000 0.566 368 R N -0.485 119.933 120.500 -0.137 0.000 2.113 368 R HA -0.123 4.213 4.340 -0.007 0.000 0.244 368 R C 0.955 176.991 176.300 -0.440 0.000 1.142 368 R CA 1.260 57.211 56.100 -0.250 0.000 0.953 368 R CB -0.235 30.004 30.300 -0.101 0.000 0.860 368 R HN 0.396 nan 8.270 nan 0.000 0.438 369 K N 0.350 120.620 120.400 -0.218 0.000 2.551 369 K HA -0.005 4.310 4.320 -0.007 0.000 0.204 369 K C -0.625 175.995 176.600 0.034 0.000 1.033 369 K CA 0.054 56.294 56.287 -0.078 0.000 1.187 369 K CB -0.006 32.500 32.500 0.011 0.000 0.900 369 K HN 0.333 nan 8.250 nan 0.000 0.499 370 Y N -0.985 119.301 120.300 -0.023 0.000 3.689 370 Y HA -0.276 4.269 4.550 -0.008 0.000 0.221 370 Y C 1.087 177.022 175.900 0.059 0.000 1.247 370 Y CA 0.309 58.394 58.100 -0.024 0.000 1.671 370 Y CB -2.259 36.186 38.460 -0.025 0.000 1.521 370 Y HN 0.280 nan 8.280 nan 0.000 0.632 371 G N -0.817 108.044 108.800 0.101 0.000 2.553 371 G HA2 0.414 4.370 3.960 -0.007 0.000 0.278 371 G HA3 0.414 4.370 3.960 -0.007 0.000 0.278 371 G C -0.440 174.649 174.900 0.315 0.000 1.349 371 G CA 0.263 45.448 45.100 0.142 0.000 1.037 371 G HN 0.879 nan 8.290 nan 0.000 0.508 372 C N -0.433 119.123 119.300 0.426 0.000 3.122 372 C HA 0.534 4.990 4.460 -0.007 0.000 0.415 372 C C -0.675 174.287 174.990 -0.047 0.000 1.033 372 C CA -0.854 58.222 59.018 0.096 0.000 1.262 372 C CB -0.668 27.166 27.740 0.156 0.000 1.641 372 C HN 0.798 nan 8.230 nan 0.000 0.540 373 R N 3.052 123.461 120.500 -0.151 0.000 2.686 373 R HA 0.404 4.740 4.340 -0.007 0.000 0.286 373 R C -1.259 174.992 176.300 -0.081 0.000 0.969 373 R CA -0.690 55.345 56.100 -0.108 0.000 0.898 373 R CB 2.009 32.288 30.300 -0.035 0.000 1.183 373 R HN 0.729 nan 8.270 nan 0.000 0.456 374 D N 2.580 122.984 120.400 0.007 0.000 2.359 374 D HA 0.023 4.659 4.640 -0.007 0.000 0.250 374 D C -0.017 176.318 176.300 0.060 0.000 1.264 374 D CA 0.128 54.178 54.000 0.083 0.000 0.911 374 D CB 1.210 42.153 40.800 0.239 0.000 1.056 374 D HN 0.214 nan 8.370 nan 0.000 0.499 375 V N 3.966 123.911 119.914 0.053 0.000 3.342 375 V HA -0.017 4.099 4.120 -0.007 0.000 0.322 375 V C 1.656 177.824 176.094 0.123 0.000 1.370 375 V CA 0.401 62.786 62.300 0.142 0.000 1.170 375 V CB -0.203 31.728 31.823 0.181 0.000 1.101 375 V HN 0.640 nan 8.190 nan 0.000 0.442 376 T N 0.480 115.044 114.554 0.017 0.000 2.665 376 T HA -0.221 4.124 4.350 -0.007 0.000 0.268 376 T C 2.148 176.834 174.700 -0.023 0.000 1.035 376 T CA 1.495 63.621 62.100 0.044 0.000 1.151 376 T CB -0.288 68.556 68.868 -0.041 0.000 0.862 376 T HN 0.293 nan 8.240 nan 0.000 0.438 377 R N 1.243 121.568 120.500 -0.292 0.000 2.165 377 R HA -0.133 4.202 4.340 -0.007 0.000 0.254 377 R C 2.414 178.614 176.300 -0.167 0.000 1.153 377 R CA 1.680 57.562 56.100 -0.363 0.000 0.971 377 R CB -0.683 29.123 30.300 -0.823 0.000 0.878 377 R HN 0.431 nan 8.270 nan 0.000 0.449 378 R N -1.106 119.373 120.500 -0.036 0.000 2.091 378 R HA -0.169 4.167 4.340 -0.007 0.000 0.238 378 R C 1.668 177.849 176.300 -0.199 0.000 1.136 378 R CA 1.927 58.053 56.100 0.044 0.000 0.959 378 R CB -0.185 30.089 30.300 -0.043 0.000 0.856 378 R HN 0.300 nan 8.270 nan 0.000 0.437 379 Y N -1.123 119.230 120.300 0.088 0.000 2.500 379 Y HA 0.332 4.877 4.550 -0.007 0.000 0.270 379 Y C 0.474 176.353 175.900 -0.035 0.000 1.134 379 Y CA 0.047 58.174 58.100 0.044 0.000 1.293 379 Y CB 0.625 39.161 38.460 0.127 0.000 1.063 379 Y HN 0.046 nan 8.280 nan 0.000 0.534 380 A N 0.922 123.776 122.820 0.057 0.000 2.280 380 A HA 0.165 4.481 4.320 -0.007 0.000 0.320 380 A C 1.224 178.765 177.584 -0.071 0.000 1.366 380 A CA -0.509 51.529 52.037 0.002 0.000 0.938 380 A CB 0.528 19.525 19.000 -0.004 0.000 1.157 380 A HN 0.360 nan 8.150 nan 0.000 0.536 381 Q N 1.716 121.454 119.800 -0.103 0.000 2.112 381 Q HA -0.174 4.161 4.340 -0.007 0.000 0.206 381 Q C -0.348 175.363 176.000 -0.482 0.000 0.987 381 Q CA 1.777 57.402 55.803 -0.298 0.000 0.858 381 Q CB 0.030 28.616 28.738 -0.254 0.000 0.905 381 Q HN 0.873 nan 8.270 nan 0.000 0.420 382 W N -0.289 121.007 121.300 -0.008 0.000 1.770 382 W HA 0.266 4.922 4.660 -0.007 0.000 0.299 382 W C 1.055 177.565 176.519 -0.014 0.000 0.803 382 W CA -0.750 56.600 57.345 0.008 0.000 2.429 382 W CB 0.302 29.771 29.460 0.014 0.000 2.381 382 W HN 0.086 nan 8.180 nan 0.000 0.496 383 M N 1.064 120.718 119.600 0.090 0.000 2.088 383 M HA -0.279 4.197 4.480 -0.007 0.000 0.256 383 M C 1.396 177.719 176.300 0.038 0.000 1.071 383 M CA 1.920 57.235 55.300 0.024 0.000 1.097 383 M CB -0.668 31.912 32.600 -0.034 0.000 1.315 383 M HN 0.253 nan 8.290 nan 0.000 0.406 384 N N -0.199 118.559 118.700 0.097 0.000 2.207 384 N HA -0.054 4.682 4.740 -0.007 0.000 0.182 384 N C 1.798 177.266 175.510 -0.069 0.000 1.020 384 N CA 1.697 54.744 53.050 -0.004 0.000 0.858 384 N CB -0.374 38.179 38.487 0.110 0.000 0.991 384 N HN 0.430 nan 8.380 nan 0.000 0.427 385 S N 0.840 116.662 115.700 0.203 0.000 2.324 385 S HA 0.124 4.589 4.470 -0.007 0.000 0.210 385 S C 1.828 176.469 174.600 0.069 0.000 1.027 385 S CA 0.405 58.723 58.200 0.197 0.000 0.945 385 S CB -0.215 63.160 63.200 0.292 0.000 0.908 385 S HN 0.050 nan 8.310 nan 0.000 0.496 386 K N 0.730 121.185 120.400 0.092 0.000 2.025 386 K HA 0.073 4.389 4.320 -0.007 0.000 0.207 386 K C 2.181 178.772 176.600 -0.015 0.000 1.049 386 K CA 1.405 57.702 56.287 0.017 0.000 0.933 386 K CB -0.420 32.100 32.500 0.033 0.000 0.714 386 K HN 0.226 nan 8.250 nan 0.000 0.438 387 V N 0.719 120.632 119.914 -0.001 0.000 2.535 387 V HA -0.109 4.007 4.120 -0.007 0.000 0.246 387 V C 2.183 178.210 176.094 -0.111 0.000 1.045 387 V CA 1.179 63.438 62.300 -0.069 0.000 1.058 387 V CB -0.359 31.422 31.823 -0.070 0.000 0.689 387 V HN 0.183 nan 8.190 nan 0.000 0.461 388 R N 1.183 121.627 120.500 -0.092 0.000 2.096 388 R HA -0.195 4.141 4.340 -0.007 0.000 0.240 388 R C 2.191 178.438 176.300 -0.088 0.000 1.139 388 R CA 1.788 57.825 56.100 -0.105 0.000 0.952 388 R CB -0.501 29.722 30.300 -0.128 0.000 0.854 388 R HN 0.423 nan 8.270 nan 0.000 0.436 389 K N -0.691 119.657 120.400 -0.087 0.000 2.286 389 K HA -0.116 4.200 4.320 -0.007 0.000 0.203 389 K C 1.357 177.873 176.600 -0.140 0.000 1.045 389 K CA 1.192 57.423 56.287 -0.092 0.000 0.935 389 K CB 0.102 32.547 32.500 -0.091 0.000 0.737 389 K HN 0.024 nan 8.250 nan 0.000 0.460 390 R N 0.259 120.667 120.500 -0.153 0.000 2.397 390 R HA 0.162 4.498 4.340 -0.007 0.000 0.241 390 R C 0.042 176.265 176.300 -0.128 0.000 0.914 390 R CA 0.178 56.145 56.100 -0.221 0.000 1.071 390 R CB 0.418 30.601 30.300 -0.195 0.000 1.116 390 R HN 0.110 nan 8.270 nan 0.000 0.524 391 R N -0.056 120.427 120.500 -0.028 0.000 2.598 391 R HA 0.257 4.593 4.340 -0.007 0.000 0.279 391 R C 0.999 177.544 176.300 0.409 0.000 0.984 391 R CA -0.707 55.466 56.100 0.123 0.000 0.999 391 R CB 0.910 31.138 30.300 -0.120 0.000 1.114 391 R HN -0.162 nan 8.270 nan 0.000 0.493 392 I N 1.031 121.874 120.570 0.455 0.000 3.164 392 I HA -0.154 4.011 4.170 -0.007 0.000 0.278 392 I C 1.143 177.321 176.117 0.102 0.000 1.320 392 I CA 1.653 62.986 61.300 0.056 0.000 1.422 392 I CB -0.054 37.923 38.000 -0.037 0.000 1.066 392 I HN 0.615 nan 8.210 nan 0.000 0.503 393 T N 0.362 114.995 114.554 0.133 0.000 3.107 393 T HA 0.004 4.350 4.350 -0.007 0.000 0.249 393 T C 1.653 176.387 174.700 0.057 0.000 1.096 393 T CA 0.433 62.582 62.100 0.082 0.000 1.012 393 T CB -0.017 68.851 68.868 -0.000 0.000 0.977 393 T HN 0.520 nan 8.240 nan 0.000 0.527 394 K N 1.718 122.165 120.400 0.079 0.000 2.103 394 K HA -0.079 4.236 4.320 -0.007 0.000 0.207 394 K C 0.839 177.461 176.600 0.037 0.000 1.048 394 K CA 1.229 57.543 56.287 0.044 0.000 0.930 394 K CB -0.288 32.254 32.500 0.071 0.000 0.716 394 K HN 0.380 nan 8.250 nan 0.000 0.444 395 D N -0.202 120.239 120.400 0.069 0.000 2.437 395 D HA 0.020 4.656 4.640 -0.007 0.000 0.259 395 D C 0.334 176.687 176.300 0.088 0.000 1.118 395 D CA -0.788 53.254 54.000 0.070 0.000 1.017 395 D CB 0.661 41.512 40.800 0.085 0.000 1.120 395 D HN -0.110 nan 8.370 nan 0.000 0.541 396 D N -0.992 119.465 120.400 0.095 0.000 2.183 396 D HA -0.117 4.519 4.640 -0.007 0.000 0.203 396 D C 1.568 177.954 176.300 0.143 0.000 0.969 396 D CA 0.382 54.440 54.000 0.097 0.000 0.842 396 D CB -0.230 40.618 40.800 0.079 0.000 0.957 396 D HN 0.389 nan 8.370 nan 0.000 0.484 397 F N 1.124 121.103 119.950 0.049 0.000 2.102 397 F HA -0.050 4.474 4.527 -0.006 0.000 0.298 397 F C 2.197 178.074 175.800 0.130 0.000 1.105 397 F CA 2.194 60.237 58.000 0.072 0.000 1.239 397 F CB -0.541 38.478 39.000 0.033 0.000 0.991 397 F HN -0.029 nan 8.300 nan 0.000 0.474 398 G N -0.538 108.358 108.800 0.160 0.000 2.422 398 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.218 398 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.218 398 G C 1.414 176.422 174.900 0.179 0.000 1.146 398 G CA 1.019 46.191 45.100 0.120 0.000 0.769 398 G HN 0.424 nan 8.290 nan 0.000 0.547 399 E N 1.335 121.611 120.200 0.127 0.000 2.048 399 E HA -0.203 4.143 4.350 -0.007 0.000 0.202 399 E C 2.488 179.163 176.600 0.125 0.000 1.021 399 E CA 1.640 58.119 56.400 0.132 0.000 0.825 399 E CB -0.123 29.625 29.700 0.080 0.000 0.756 399 E HN 0.323 nan 8.360 nan 0.000 0.454 400 K N -0.450 119.968 120.400 0.031 0.000 2.025 400 K HA -0.165 4.151 4.320 -0.007 0.000 0.207 400 K C 2.219 178.786 176.600 -0.055 0.000 1.049 400 K CA 1.283 57.552 56.287 -0.030 0.000 0.933 400 K CB -1.133 31.321 32.500 -0.076 0.000 0.714 400 K HN 0.334 nan 8.250 nan 0.000 0.438 401 W N 1.618 122.735 121.300 -0.303 0.000 2.317 401 W HA -0.288 4.370 4.660 -0.004 0.000 0.318 401 W C 2.112 178.583 176.519 -0.081 0.000 1.227 401 W CA 1.862 59.039 57.345 -0.279 0.000 1.269 401 W CB -0.604 28.628 29.460 -0.380 0.000 1.155 401 W HN 0.064 nan 8.180 nan 0.000 0.484 402 F N 1.400 121.402 119.950 0.088 0.000 2.134 402 F HA -0.177 4.347 4.527 -0.005 0.000 0.299 402 F C 2.555 178.234 175.800 -0.202 0.000 1.097 402 F CA 2.437 60.397 58.000 -0.068 0.000 1.264 402 F CB -0.885 38.213 39.000 0.164 0.000 1.001 402 F HN -0.231 nan 8.300 nan 0.000 0.479 403 R N 0.714 121.151 120.500 -0.105 0.000 2.117 403 R HA -0.166 4.170 4.340 -0.007 0.000 0.243 403 R C 2.236 178.350 176.300 -0.310 0.000 1.143 403 R CA 1.750 57.731 56.100 -0.198 0.000 0.968 403 R CB -0.276 29.986 30.300 -0.063 0.000 0.863 403 R HN 0.260 nan 8.270 nan 0.000 0.444 404 K N -0.703 119.494 120.400 -0.338 0.000 2.026 404 K HA -0.110 4.206 4.320 -0.007 0.000 0.208 404 K C 1.924 178.251 176.600 -0.454 0.000 1.048 404 K CA 1.707 57.775 56.287 -0.364 0.000 0.929 404 K CB -0.128 32.143 32.500 -0.382 0.000 0.713 404 K HN 0.029 nan 8.250 nan 0.000 0.439 405 V N 2.150 121.670 119.914 -0.657 0.000 2.295 405 V HA -0.275 3.841 4.120 -0.007 0.000 0.246 405 V C 2.308 178.100 176.094 -0.503 0.000 1.049 405 V CA 1.481 63.400 62.300 -0.635 0.000 1.024 405 V CB -0.533 30.813 31.823 -0.795 0.000 0.648 405 V HN 0.259 nan 8.190 nan 0.000 0.447 406 I N 0.613 120.817 120.570 -0.610 0.000 2.118 406 I HA -0.269 3.896 4.170 -0.007 0.000 0.241 406 I C 2.620 178.592 176.117 -0.242 0.000 1.070 406 I CA 2.327 63.358 61.300 -0.448 0.000 1.327 406 I CB -1.749 35.947 38.000 -0.506 0.000 1.034 406 I HN 0.344 nan 8.210 nan 0.000 0.405 407 T N 1.438 115.852 114.554 -0.232 0.000 2.737 407 T HA -0.186 4.160 4.350 -0.007 0.000 0.269 407 T C 1.892 176.533 174.700 -0.098 0.000 1.040 407 T CA 1.698 63.722 62.100 -0.127 0.000 1.142 407 T CB -0.346 68.437 68.868 -0.141 0.000 0.861 407 T HN 0.513 nan 8.240 nan 0.000 0.456 408 A N 0.394 123.113 122.820 -0.168 0.000 2.119 408 A HA 0.121 4.437 4.320 -0.007 0.000 0.217 408 A C 1.804 179.331 177.584 -0.096 0.000 1.153 408 A CA 0.846 52.786 52.037 -0.161 0.000 0.692 408 A CB -0.217 18.653 19.000 -0.217 0.000 0.799 408 A HN 0.356 nan 8.150 nan 0.000 0.458 409 L N -1.336 119.831 121.223 -0.094 0.000 2.664 409 L HA 0.173 4.509 4.340 -0.007 0.000 0.233 409 L C 0.643 177.632 176.870 0.198 0.000 1.113 409 L CA 0.595 55.337 54.840 -0.162 0.000 0.896 409 L CB -0.782 41.203 42.059 -0.124 0.000 1.163 409 L HN 0.519 nan 8.230 nan 0.000 0.497 410 H N 0.121 119.302 119.070 0.185 0.000 2.787 410 H HA 0.161 4.712 4.556 -0.009 0.000 0.275 410 H C -0.168 175.361 175.328 0.336 0.000 1.183 410 H CA -0.217 55.964 56.048 0.222 0.000 1.290 410 H CB 0.425 30.222 29.762 0.058 0.000 1.438 410 H HN 0.130 nan 8.280 nan 0.000 0.487 411 H N 4.619 123.665 119.070 -0.041 0.000 2.577 411 H HA 0.162 4.716 4.556 -0.004 0.000 0.306 411 H C 0.224 175.501 175.328 -0.085 0.000 1.109 411 H CA -0.241 55.794 56.048 -0.021 0.000 1.063 411 H CB 0.022 29.852 29.762 0.114 0.000 1.535 411 H HN 0.598 nan 8.280 nan 0.000 0.532 412 R N -1.364 119.022 120.500 -0.189 0.000 2.774 412 R HA 0.509 4.845 4.340 -0.007 0.000 0.272 412 R C -0.976 175.231 176.300 -0.155 0.000 1.000 412 R CA -1.170 54.842 56.100 -0.147 0.000 0.906 412 R CB 1.633 31.865 30.300 -0.115 0.000 1.227 412 R HN -0.233 nan 8.270 nan 0.000 0.468 413 K N 1.504 121.874 120.400 -0.050 0.000 2.126 413 K HA 0.184 4.500 4.320 -0.007 0.000 0.257 413 K C -0.123 176.493 176.600 0.027 0.000 1.007 413 K CA -0.597 55.689 56.287 -0.003 0.000 0.928 413 K CB 0.955 33.453 32.500 -0.002 0.000 1.013 413 K HN 0.649 nan 8.250 nan 0.000 0.473 414 R N 0.643 121.177 120.500 0.057 0.000 2.590 414 R HA 0.060 4.396 4.340 -0.007 0.000 0.274 414 R C -0.055 176.251 176.300 0.010 0.000 1.061 414 R CA 0.160 56.297 56.100 0.062 0.000 1.081 414 R CB 0.386 30.715 30.300 0.049 0.000 0.984 414 R HN 0.763 nan 8.270 nan 0.000 0.448 415 T N 0.371 114.921 114.554 -0.007 0.000 2.919 415 T HA 0.243 4.589 4.350 -0.007 0.000 0.282 415 T C 0.836 175.484 174.700 -0.086 0.000 1.020 415 T CA -1.010 61.060 62.100 -0.050 0.000 0.994 415 T CB 1.384 70.208 68.868 -0.073 0.000 1.180 415 T HN 0.485 nan 8.240 nan 0.000 0.566 416 K N -0.112 120.222 120.400 -0.110 0.000 2.211 416 K HA 0.108 4.423 4.320 -0.007 0.000 0.203 416 K C 2.015 178.498 176.600 -0.196 0.000 1.050 416 K CA 0.794 56.975 56.287 -0.178 0.000 0.945 416 K CB -0.634 31.787 32.500 -0.132 0.000 0.732 416 K HN 0.666 nan 8.250 nan 0.000 0.451 417 I N 1.274 121.743 120.570 -0.168 0.000 2.163 417 I HA -0.316 3.850 4.170 -0.007 0.000 0.243 417 I C 1.635 177.679 176.117 -0.121 0.000 1.085 417 I CA 1.337 62.453 61.300 -0.306 0.000 1.347 417 I CB -0.276 37.270 38.000 -0.757 0.000 1.044 417 I HN 0.093 nan 8.210 nan 0.000 0.408 418 D N 0.874 121.231 120.400 -0.072 0.000 2.158 418 D HA -0.207 4.429 4.640 -0.007 0.000 0.197 418 D C 1.748 178.035 176.300 -0.022 0.000 0.995 418 D CA 1.345 55.341 54.000 -0.006 0.000 0.846 418 D CB -0.424 40.384 40.800 0.013 0.000 0.941 418 D HN 0.331 nan 8.370 nan 0.000 0.456 419 D N -0.417 119.930 120.400 -0.089 0.000 2.097 419 D HA -0.138 4.498 4.640 -0.007 0.000 0.195 419 D C 2.138 178.396 176.300 -0.071 0.000 0.989 419 D CA 0.769 54.691 54.000 -0.130 0.000 0.827 419 D CB -0.538 40.106 40.800 -0.260 0.000 0.966 419 D HN 0.402 nan 8.370 nan 0.000 0.456 420 Y N 1.044 121.363 120.300 0.032 0.000 2.181 420 Y HA -0.164 4.383 4.550 -0.004 0.000 0.288 420 Y C 2.592 178.559 175.900 0.113 0.000 1.146 420 Y CA 1.146 59.314 58.100 0.114 0.000 1.164 420 Y CB 0.026 38.637 38.460 0.252 0.000 0.982 420 Y HN 0.013 nan 8.280 nan 0.000 0.515 421 E N 0.258 120.583 120.200 0.208 0.000 2.106 421 E HA -0.211 4.135 4.350 -0.007 0.000 0.192 421 E C 1.382 177.786 176.600 -0.326 0.000 0.984 421 E CA 1.383 57.759 56.400 -0.041 0.000 0.806 421 E CB 0.019 29.692 29.700 -0.045 0.000 0.750 421 E HN 0.413 nan 8.360 nan 0.000 0.458 422 D N 0.366 120.707 120.400 -0.099 0.000 2.144 422 D HA -0.150 4.485 4.640 -0.007 0.000 0.200 422 D C 1.903 178.292 176.300 0.148 0.000 0.978 422 D CA 0.839 54.861 54.000 0.037 0.000 0.833 422 D CB -0.183 40.659 40.800 0.069 0.000 0.961 422 D HN 0.267 nan 8.370 nan 0.000 0.470 423 Q N -0.718 119.168 119.800 0.143 0.000 2.096 423 Q HA -0.194 4.142 4.340 -0.007 0.000 0.204 423 Q C 2.013 178.184 176.000 0.285 0.000 0.982 423 Q CA 1.151 57.085 55.803 0.219 0.000 0.850 423 Q CB -0.197 28.663 28.738 0.204 0.000 0.901 423 Q HN 0.454 nan 8.270 nan 0.000 0.422 424 Y N -0.072 120.292 120.300 0.107 0.000 2.145 424 Y HA -0.229 4.317 4.550 -0.008 0.000 0.286 424 Y C 1.670 177.708 175.900 0.230 0.000 1.145 424 Y CA 1.573 59.739 58.100 0.110 0.000 1.148 424 Y CB -0.237 38.245 38.460 0.035 0.000 0.981 424 Y HN 0.060 nan 8.280 nan 0.000 0.507 425 F N -1.412 118.612 119.950 0.124 0.000 2.134 425 F HA -0.237 4.286 4.527 -0.007 0.000 0.299 425 F C 2.236 178.039 175.800 0.004 0.000 1.097 425 F CA 0.686 58.688 58.000 0.004 0.000 1.264 425 F CB -0.574 38.505 39.000 0.133 0.000 1.001 425 F HN 0.183 nan 8.300 nan 0.000 0.479 426 F N 1.675 121.722 119.950 0.161 0.000 2.095 426 F HA -0.266 4.258 4.527 -0.004 0.000 0.298 426 F C 2.390 178.190 175.800 -0.001 0.000 1.104 426 F CA 1.805 59.847 58.000 0.070 0.000 1.232 426 F CB -0.722 38.316 39.000 0.063 0.000 0.987 426 F HN -0.067 nan 8.300 nan 0.000 0.475 427 Q N -0.486 119.264 119.800 -0.083 0.000 2.167 427 Q HA -0.139 4.197 4.340 -0.007 0.000 0.202 427 Q C 2.262 178.106 176.000 -0.259 0.000 0.970 427 Q CA 0.933 56.613 55.803 -0.205 0.000 0.855 427 Q CB -0.082 28.627 28.738 -0.048 0.000 0.911 427 Q HN 0.213 nan 8.270 nan 0.000 0.438 428 R N 0.619 120.957 120.500 -0.270 0.000 2.092 428 R HA -0.093 4.243 4.340 -0.007 0.000 0.231 428 R C 1.415 177.579 176.300 -0.226 0.000 1.119 428 R CA 1.074 57.005 56.100 -0.282 0.000 0.970 428 R CB -0.373 29.728 30.300 -0.331 0.000 0.864 428 R HN 0.341 nan 8.270 nan 0.000 0.440 429 D N 0.707 120.977 120.400 -0.217 0.000 2.117 429 D HA -0.121 4.515 4.640 -0.007 0.000 0.198 429 D C 1.725 177.845 176.300 -0.300 0.000 0.982 429 D CA 0.935 54.804 54.000 -0.219 0.000 0.828 429 D CB 0.007 40.688 40.800 -0.198 0.000 0.967 429 D HN 0.336 nan 8.370 nan 0.000 0.464 430 E N 0.165 120.124 120.200 -0.403 0.000 2.110 430 E HA -0.125 4.221 4.350 -0.007 0.000 0.193 430 E C 1.924 178.401 176.600 -0.204 0.000 0.988 430 E CA 1.262 57.448 56.400 -0.356 0.000 0.804 430 E CB 0.077 29.524 29.700 -0.422 0.000 0.745 430 E HN 0.228 nan 8.360 nan 0.000 0.458 431 S N -0.303 115.282 115.700 -0.191 0.000 2.524 431 S HA 0.013 4.479 4.470 -0.007 0.000 0.216 431 S C 1.703 176.214 174.600 -0.148 0.000 0.987 431 S CA 0.106 58.219 58.200 -0.144 0.000 0.909 431 S CB 0.348 63.462 63.200 -0.143 0.000 0.781 431 S HN 0.182 nan 8.310 nan 0.000 0.521 432 E N 1.801 121.907 120.200 -0.158 0.000 2.051 432 E HA 0.162 4.508 4.350 -0.007 0.000 0.192 432 E C 1.243 177.833 176.600 -0.016 0.000 0.991 432 E CA 0.743 57.029 56.400 -0.190 0.000 0.799 432 E CB -0.595 29.037 29.700 -0.113 0.000 0.748 432 E HN 0.689 nan 8.360 nan 0.000 0.449 433 G N 0.189 109.059 108.800 0.117 0.000 2.749 433 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.242 433 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.242 433 G C -0.287 174.788 174.900 0.292 0.000 1.364 433 G CA -0.179 45.042 45.100 0.202 0.000 0.888 433 G HN 0.267 nan 8.290 nan 0.000 0.566 434 I N 2.870 123.416 120.570 -0.040 0.000 2.683 434 I HA 0.238 4.403 4.170 -0.007 0.000 0.286 434 I C -1.205 174.945 176.117 0.055 0.000 1.175 434 I CA -0.574 60.565 61.300 -0.268 0.000 1.429 434 I CB 0.464 38.172 38.000 -0.486 0.000 1.371 434 I HN 0.376 nan 8.210 nan 0.000 0.569 435 P HA 0.091 nan 4.420 nan 0.000 0.272 435 P C -0.020 177.190 177.300 -0.150 0.000 1.240 435 P CA -0.249 62.796 63.100 -0.092 0.000 0.791 435 P CB 0.569 32.174 31.700 -0.158 0.000 0.978 436 D N -1.166 119.074 120.400 -0.266 0.000 2.347 436 D HA -0.008 4.628 4.640 -0.007 0.000 0.213 436 D C 0.316 176.536 176.300 -0.133 0.000 0.985 436 D CA 0.979 54.890 54.000 -0.148 0.000 0.879 436 D CB 0.255 40.971 40.800 -0.139 0.000 0.919 436 D HN 0.406 nan 8.370 nan 0.000 0.526 437 S N -1.006 114.586 115.700 -0.180 0.000 2.549 437 S HA 0.316 4.782 4.470 -0.007 0.000 0.280 437 S C 0.929 175.465 174.600 -0.108 0.000 1.109 437 S CA -0.835 57.281 58.200 -0.141 0.000 0.905 437 S CB 2.355 65.443 63.200 -0.187 0.000 1.081 437 S HN -0.199 nan 8.310 nan 0.000 0.477 438 V N 2.412 122.281 119.914 -0.075 0.000 2.332 438 V HA -0.251 3.865 4.120 -0.007 0.000 0.248 438 V C 3.005 179.072 176.094 -0.045 0.000 1.055 438 V CA 2.439 64.710 62.300 -0.048 0.000 1.038 438 V CB -1.127 30.677 31.823 -0.032 0.000 0.651 438 V HN 1.034 nan 8.190 nan 0.000 0.450 439 Q N -0.362 119.400 119.800 -0.063 0.000 2.224 439 Q HA -0.244 4.091 4.340 -0.007 0.000 0.203 439 Q C 1.348 177.319 176.000 -0.048 0.000 0.970 439 Q CA 1.962 57.731 55.803 -0.056 0.000 0.865 439 Q CB -0.397 28.296 28.738 -0.074 0.000 0.922 439 Q HN 0.518 nan 8.270 nan 0.000 0.445 440 D N 0.739 121.099 120.400 -0.066 0.000 2.323 440 D HA 0.060 4.696 4.640 -0.007 0.000 0.209 440 D C 0.885 177.220 176.300 0.057 0.000 0.973 440 D CA 0.522 54.498 54.000 -0.041 0.000 0.874 440 D CB 0.238 40.954 40.800 -0.141 0.000 0.930 440 D HN 0.223 nan 8.370 nan 0.000 0.521 441 L N 0.058 121.300 121.223 0.031 0.000 2.791 441 L HA 0.147 4.483 4.340 -0.007 0.000 0.239 441 L C 1.716 178.633 176.870 0.077 0.000 1.203 441 L CA 0.002 54.886 54.840 0.073 0.000 1.002 441 L CB 0.343 42.407 42.059 0.009 0.000 1.295 441 L HN -0.205 nan 8.230 nan 0.000 0.504 442 K N 0.481 120.915 120.400 0.056 0.000 1.979 442 K HA 0.020 4.336 4.320 -0.007 0.000 0.213 442 K C 0.898 177.530 176.600 0.054 0.000 1.036 442 K CA 1.311 57.620 56.287 0.036 0.000 0.954 442 K CB 0.199 32.702 32.500 0.005 0.000 0.743 442 K HN 0.072 nan 8.250 nan 0.000 0.443 443 N N 0.911 119.636 118.700 0.043 0.000 2.714 443 N HA 0.041 4.777 4.740 -0.007 0.000 0.298 443 N C -1.301 174.225 175.510 0.026 0.000 1.298 443 N CA -0.057 53.009 53.050 0.026 0.000 1.007 443 N CB -0.039 38.444 38.487 -0.007 0.000 1.318 443 N HN 0.303 nan 8.380 nan 0.000 0.516 444 H N 1.141 120.210 119.070 -0.002 0.000 2.764 444 H HA 0.121 4.673 4.556 -0.007 0.000 0.341 444 H C -1.043 174.221 175.328 -0.107 0.000 1.072 444 H CA -0.987 55.054 56.048 -0.012 0.000 1.444 444 H CB 1.315 31.134 29.762 0.095 0.000 1.458 444 H HN 0.113 nan 8.280 nan 0.000 0.572 445 P HA -0.166 nan 4.420 nan 0.000 0.220 445 P C 0.095 177.100 177.300 -0.491 0.000 1.148 445 P CA 1.558 64.327 63.100 -0.552 0.000 0.803 445 P CB 0.257 31.389 31.700 -0.946 0.000 0.782 446 Y N -2.906 117.465 120.300 0.118 0.000 2.483 446 Y HA 0.261 4.807 4.550 -0.008 0.000 0.258 446 Y C 1.034 176.829 175.900 -0.174 0.000 1.083 446 Y CA -0.472 57.541 58.100 -0.144 0.000 1.283 446 Y CB 0.127 38.303 38.460 -0.472 0.000 1.178 446 Y HN -0.172 nan 8.280 nan 0.000 0.515 447 Y N -0.117 120.368 120.300 0.308 0.000 2.524 447 Y HA 0.650 5.196 4.550 -0.006 0.000 0.344 447 Y C -0.506 175.440 175.900 0.076 0.000 1.012 447 Y CA -1.733 56.406 58.100 0.065 0.000 1.068 447 Y CB 2.086 40.434 38.460 -0.186 0.000 1.249 447 Y HN -0.465 nan 8.280 nan 0.000 0.468 448 V N 2.267 122.333 119.914 0.253 0.000 2.841 448 V HA 0.377 4.493 4.120 -0.007 0.000 0.310 448 V C -0.538 175.649 176.094 0.155 0.000 1.090 448 V CA -1.221 61.179 62.300 0.167 0.000 0.930 448 V CB 1.911 33.811 31.823 0.129 0.000 1.014 448 V HN 0.620 nan 8.190 nan 0.000 0.425 449 L N 2.236 123.520 121.223 0.102 0.000 2.416 449 L HA 0.229 4.565 4.340 -0.007 0.000 0.272 449 L C 1.903 178.859 176.870 0.145 0.000 1.161 449 L CA 0.211 55.105 54.840 0.091 0.000 0.845 449 L CB 0.654 42.740 42.059 0.046 0.000 1.119 449 L HN 0.981 nan 8.230 nan 0.000 0.464 450 E N 2.577 122.917 120.200 0.233 0.000 2.136 450 E HA -0.355 3.991 4.350 -0.007 0.000 0.208 450 E C 1.654 178.306 176.600 0.086 0.000 1.035 450 E CA 2.432 58.984 56.400 0.255 0.000 0.838 450 E CB 0.060 29.950 29.700 0.316 0.000 0.748 450 E HN 0.833 nan 8.360 nan 0.000 0.459 451 Q N -0.719 119.122 119.800 0.068 0.000 2.436 451 Q HA -0.102 4.234 4.340 -0.007 0.000 0.209 451 Q C 0.803 176.814 176.000 0.018 0.000 0.965 451 Q CA 1.308 57.131 55.803 0.034 0.000 0.910 451 Q CB 0.240 28.995 28.738 0.028 0.000 0.980 451 Q HN 0.181 nan 8.270 nan 0.000 0.491 452 D N 0.631 121.046 120.400 0.025 0.000 2.369 452 D HA 0.219 4.855 4.640 -0.007 0.000 0.211 452 D C -0.110 176.191 176.300 0.001 0.000 1.077 452 D CA -0.117 53.891 54.000 0.014 0.000 0.842 452 D CB 0.401 41.217 40.800 0.026 0.000 0.947 452 D HN 0.283 nan 8.370 nan 0.000 0.509 453 I N 2.052 122.613 120.570 -0.015 0.000 2.581 453 I HA -0.059 4.107 4.170 -0.007 0.000 0.285 453 I C 1.039 177.132 176.117 -0.040 0.000 1.129 453 I CA 0.193 61.465 61.300 -0.047 0.000 1.397 453 I CB 0.404 38.337 38.000 -0.112 0.000 1.399 453 I HN -0.405 nan 8.210 nan 0.000 0.537 454 K N 5.366 125.745 120.400 -0.035 0.000 2.380 454 K HA -0.040 4.275 4.320 -0.007 0.000 0.267 454 K C 0.961 177.538 176.600 -0.038 0.000 0.990 454 K CA -0.088 56.179 56.287 -0.033 0.000 0.946 454 K CB 0.564 33.044 32.500 -0.032 0.000 0.937 454 K HN 0.599 nan 8.250 nan 0.000 0.491 455 Q N 0.724 120.503 119.800 -0.035 0.000 2.297 455 Q HA -0.140 4.196 4.340 -0.007 0.000 0.208 455 Q C 1.101 177.080 176.000 -0.035 0.000 0.981 455 Q CA 1.761 57.543 55.803 -0.035 0.000 0.876 455 Q CB 0.073 28.792 28.738 -0.032 0.000 0.921 455 Q HN 0.734 nan 8.270 nan 0.000 0.446 456 T N -2.438 112.094 114.554 -0.037 0.000 3.324 456 T HA 0.196 4.542 4.350 -0.007 0.000 0.250 456 T C 0.080 174.766 174.700 -0.025 0.000 1.059 456 T CA -0.221 61.858 62.100 -0.035 0.000 0.951 456 T CB 0.228 69.065 68.868 -0.050 0.000 1.030 456 T HN 0.106 nan 8.240 nan 0.000 0.576 457 Q N 0.833 120.616 119.800 -0.029 0.000 2.397 457 Q HA 0.742 5.078 4.340 -0.007 0.000 0.275 457 Q C -0.900 175.075 176.000 -0.041 0.000 1.090 457 Q CA -1.141 54.646 55.803 -0.027 0.000 0.809 457 Q CB 2.796 31.511 28.738 -0.037 0.000 1.362 457 Q HN 0.644 nan 8.270 nan 0.000 0.431 458 I N -2.632 117.918 120.570 -0.033 0.000 2.934 458 I HA 0.633 4.799 4.170 -0.007 0.000 0.306 458 I C -0.705 175.372 176.117 -0.066 0.000 1.110 458 I CA -1.370 59.897 61.300 -0.054 0.000 1.019 458 I CB 1.672 39.655 38.000 -0.027 0.000 1.227 458 I HN 0.243 nan 8.210 nan 0.000 0.434 459 V N 3.650 123.502 119.914 -0.104 0.000 2.521 459 V HA 0.134 4.250 4.120 -0.007 0.000 0.286 459 V C 0.625 176.712 176.094 -0.013 0.000 1.034 459 V CA -0.404 61.839 62.300 -0.094 0.000 1.045 459 V CB 0.306 32.046 31.823 -0.137 0.000 0.974 459 V HN 0.684 nan 8.190 nan 0.000 0.480 460 K N 6.701 127.112 120.400 0.017 0.000 2.524 460 K HA 0.074 4.390 4.320 -0.007 0.000 0.279 460 K C -2.141 174.486 176.600 0.044 0.000 0.993 460 K CA -0.889 55.422 56.287 0.041 0.000 1.030 460 K CB 0.011 32.544 32.500 0.054 0.000 0.891 460 K HN 0.481 nan 8.250 nan 0.000 0.488 461 P HA -0.114 nan 4.420 nan 0.000 0.263 461 P C 0.242 177.570 177.300 0.047 0.000 1.175 461 P CA 0.546 63.671 63.100 0.041 0.000 0.761 461 P CB 0.287 32.010 31.700 0.039 0.000 0.794 462 G N 1.657 110.486 108.800 0.048 0.000 2.350 462 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.298 462 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.298 462 G C -0.182 174.756 174.900 0.063 0.000 1.037 462 G CA -0.304 44.827 45.100 0.051 0.000 1.074 462 G HN 0.738 nan 8.290 nan 0.000 0.511 463 C N -0.082 119.267 119.300 0.081 0.000 2.609 463 C HA 0.743 5.199 4.460 -0.007 0.000 0.313 463 C C 0.493 175.574 174.990 0.152 0.000 1.175 463 C CA -0.983 58.100 59.018 0.108 0.000 1.434 463 C CB 1.885 29.697 27.740 0.120 0.000 2.005 463 C HN 0.693 nan 8.230 nan 0.000 0.471 464 K N 0.954 121.425 120.400 0.118 0.000 2.288 464 K HA 0.575 4.891 4.320 -0.007 0.000 0.234 464 K C -0.231 176.338 176.600 -0.053 0.000 1.037 464 K CA -0.518 55.814 56.287 0.076 0.000 0.914 464 K CB 0.668 33.174 32.500 0.010 0.000 1.197 464 K HN 0.630 nan 8.250 nan 0.000 0.471 465 E N -0.247 119.664 120.200 -0.482 0.000 2.438 465 E HA -0.072 4.274 4.350 -0.007 0.000 0.261 465 E C 0.377 176.728 176.600 -0.415 0.000 1.103 465 E CA -0.026 55.858 56.400 -0.861 0.000 0.959 465 E CB 0.126 29.172 29.700 -1.088 0.000 0.958 465 E HN 0.677 nan 8.360 nan 0.000 0.447 466 C N -0.366 118.721 119.300 -0.355 0.000 3.104 466 C HA 0.733 5.188 4.460 -0.007 0.000 0.284 466 C C 0.794 175.634 174.990 -0.251 0.000 1.326 466 C CA 0.105 59.008 59.018 -0.192 0.000 1.725 466 C CB -1.107 26.606 27.740 -0.045 0.000 2.156 466 C HN 0.750 nan 8.230 nan 0.000 0.638 467 G N -0.857 107.662 108.800 -0.468 0.000 2.349 467 G HA2 0.543 4.499 3.960 -0.007 0.000 0.294 467 G HA3 0.543 4.499 3.960 -0.007 0.000 0.294 467 G C -2.203 172.265 174.900 -0.719 0.000 1.380 467 G CA -0.512 44.346 45.100 -0.403 0.000 0.811 467 G HN 0.180 nan 8.290 nan 0.000 0.519 468 Y N -1.254 118.950 120.300 -0.160 0.000 2.605 468 Y HA 0.796 5.342 4.550 -0.007 0.000 0.343 468 Y C -0.164 175.668 175.900 -0.114 0.000 1.036 468 Y CA -1.090 56.932 58.100 -0.130 0.000 1.065 468 Y CB 2.630 41.032 38.460 -0.098 0.000 1.288 468 Y HN 0.493 nan 8.280 nan 0.000 0.481 469 L N 2.532 123.793 121.223 0.063 0.000 2.406 469 L HA 0.442 4.778 4.340 -0.007 0.000 0.270 469 L C -0.802 176.084 176.870 0.027 0.000 0.982 469 L CA -0.831 54.015 54.840 0.009 0.000 0.843 469 L CB 1.343 43.381 42.059 -0.035 0.000 1.225 469 L HN 0.673 nan 8.230 nan 0.000 0.412 470 K N 4.331 124.744 120.400 0.021 0.000 2.402 470 K HA 0.208 4.524 4.320 -0.007 0.000 0.285 470 K C -0.850 175.763 176.600 0.022 0.000 1.054 470 K CA -0.421 55.875 56.287 0.016 0.000 1.001 470 K CB 0.660 33.164 32.500 0.008 0.000 0.946 470 K HN 0.462 nan 8.250 nan 0.000 0.473 471 V N 6.049 125.976 119.914 0.022 0.000 2.405 471 V HA -0.031 4.085 4.120 -0.007 0.000 0.264 471 V C 0.591 176.720 176.094 0.058 0.000 1.048 471 V CA -0.608 61.714 62.300 0.036 0.000 0.966 471 V CB 0.216 32.053 31.823 0.024 0.000 1.015 471 V HN 0.745 nan 8.190 nan 0.000 0.477 472 H N 4.643 123.696 119.070 -0.028 0.000 3.191 472 H HA 0.298 4.850 4.556 -0.007 0.000 0.261 472 H C 1.039 176.353 175.328 -0.024 0.000 1.013 472 H CA 1.108 57.139 56.048 -0.028 0.000 1.457 472 H CB 0.393 30.133 29.762 -0.036 0.000 1.535 472 H HN 0.922 nan 8.280 nan 0.000 0.518 473 G N 4.922 113.639 108.800 -0.139 0.000 2.551 473 G HA2 -0.145 3.811 3.960 -0.007 0.000 0.186 473 G HA3 -0.145 3.811 3.960 -0.007 0.000 0.186 473 G C -0.425 174.443 174.900 -0.053 0.000 1.002 473 G CA -0.467 44.591 45.100 -0.071 0.000 0.723 473 G HN 0.520 nan 8.290 nan 0.000 0.481 474 K N 1.163 121.538 120.400 -0.041 0.000 2.471 474 K HA 0.598 4.914 4.320 -0.007 0.000 0.252 474 K C -0.002 176.577 176.600 -0.036 0.000 0.938 474 K CA -0.622 55.647 56.287 -0.031 0.000 0.796 474 K CB 2.744 35.237 32.500 -0.012 0.000 1.161 474 K HN 0.110 nan 8.250 nan 0.000 0.425 475 V N 1.695 121.586 119.914 -0.038 0.000 2.540 475 V HA 0.047 4.163 4.120 -0.007 0.000 0.297 475 V C 1.491 177.568 176.094 -0.029 0.000 1.024 475 V CA 1.359 63.637 62.300 -0.037 0.000 1.105 475 V CB 0.215 32.017 31.823 -0.034 0.000 0.938 475 V HN 1.053 nan 8.190 nan 0.000 0.482 476 G N 3.790 112.572 108.800 -0.030 0.000 2.187 476 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.261 476 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.261 476 G C 0.327 175.215 174.900 -0.021 0.000 1.000 476 G CA 0.714 45.797 45.100 -0.028 0.000 0.718 476 G HN 0.727 nan 8.290 nan 0.000 0.519 477 K N 0.078 120.469 120.400 -0.014 0.000 2.276 477 K HA 0.581 4.897 4.320 -0.007 0.000 0.285 477 K C -0.497 176.106 176.600 0.006 0.000 1.062 477 K CA -0.468 55.817 56.287 -0.003 0.000 0.918 477 K CB 1.017 33.517 32.500 -0.000 0.000 1.055 477 K HN 0.033 nan 8.250 nan 0.000 0.477 478 V N 5.899 125.824 119.914 0.017 0.000 2.888 478 V HA 0.430 4.546 4.120 -0.007 0.000 0.309 478 V C -0.971 175.162 176.094 0.065 0.000 1.114 478 V CA -0.921 61.404 62.300 0.041 0.000 0.940 478 V CB 2.087 33.930 31.823 0.032 0.000 1.021 478 V HN 0.675 nan 8.190 nan 0.000 0.426 479 L N 4.007 125.272 121.223 0.070 0.000 2.365 479 L HA 0.582 4.918 4.340 -0.007 0.000 0.273 479 L C -0.006 176.872 176.870 0.014 0.000 1.000 479 L CA -0.764 54.105 54.840 0.048 0.000 0.819 479 L CB 1.923 43.994 42.059 0.019 0.000 1.284 479 L HN 0.464 nan 8.230 nan 0.000 0.418 480 K N 1.977 122.360 120.400 -0.029 0.000 2.401 480 K HA 0.359 4.675 4.320 -0.007 0.000 0.278 480 K C -0.886 175.536 176.600 -0.297 0.000 1.018 480 K CA -0.278 55.850 56.287 -0.266 0.000 0.981 480 K CB 1.397 33.761 32.500 -0.227 0.000 0.933 480 K HN 0.238 nan 8.250 nan 0.000 0.477 481 V N 4.653 124.257 119.914 -0.516 0.000 2.444 481 V HA 0.259 4.375 4.120 -0.007 0.000 0.294 481 V C -1.078 174.765 176.094 -0.419 0.000 1.022 481 V CA -0.866 61.232 62.300 -0.337 0.000 0.850 481 V CB 0.696 32.318 31.823 -0.336 0.000 0.992 481 V HN 0.557 nan 8.190 nan 0.000 0.426 482 Y N 2.207 122.462 120.300 -0.075 0.000 2.387 482 Y HA 0.708 5.254 4.550 -0.007 0.000 0.330 482 Y C 0.682 176.647 175.900 0.108 0.000 1.133 482 Y CA -0.681 57.414 58.100 -0.009 0.000 1.152 482 Y CB 1.488 39.949 38.460 0.003 0.000 1.215 482 Y HN 0.689 nan 8.280 nan 0.000 0.466 483 A N 2.877 125.873 122.820 0.292 0.000 2.409 483 A HA 0.204 4.520 4.320 -0.007 0.000 0.262 483 A C 1.126 178.845 177.584 0.226 0.000 1.113 483 A CA -0.532 51.688 52.037 0.306 0.000 0.790 483 A CB 0.319 19.460 19.000 0.235 0.000 1.046 483 A HN 0.988 nan 8.150 nan 0.000 0.496 484 K N 1.089 121.605 120.400 0.193 0.000 2.160 484 K HA -0.171 4.145 4.320 -0.007 0.000 0.206 484 K C 1.979 178.640 176.600 0.101 0.000 1.047 484 K CA 1.481 57.845 56.287 0.128 0.000 0.930 484 K CB 0.019 32.577 32.500 0.097 0.000 0.720 484 K HN 0.748 nan 8.250 nan 0.000 0.450 485 R N 1.427 121.995 120.500 0.113 0.000 2.237 485 R HA -0.117 4.219 4.340 -0.007 0.000 0.219 485 R C 0.075 176.427 176.300 0.086 0.000 1.080 485 R CA 1.376 57.532 56.100 0.093 0.000 0.995 485 R CB 0.027 30.386 30.300 0.098 0.000 0.875 485 R HN 0.106 nan 8.270 nan 0.000 0.462 486 D N 0.352 120.814 120.400 0.103 0.000 2.328 486 D HA 0.125 4.761 4.640 -0.007 0.000 0.221 486 D C 0.104 176.440 176.300 0.061 0.000 1.072 486 D CA 0.111 54.168 54.000 0.096 0.000 0.850 486 D CB 0.385 41.269 40.800 0.140 0.000 0.922 486 D HN 0.105 nan 8.370 nan 0.000 0.516 487 I N 1.262 121.860 120.570 0.047 0.000 2.377 487 I HA 0.471 4.637 4.170 -0.007 0.000 0.293 487 I C 0.275 176.408 176.117 0.026 0.000 0.987 487 I CA -1.278 60.026 61.300 0.007 0.000 1.185 487 I CB 1.166 39.162 38.000 -0.005 0.000 1.341 487 I HN -0.233 nan 8.210 nan 0.000 0.455 488 A N 5.028 127.864 122.820 0.026 0.000 2.330 488 A HA 0.620 4.935 4.320 -0.007 0.000 0.327 488 A C -0.701 176.921 177.584 0.063 0.000 1.155 488 A CA -0.607 51.466 52.037 0.061 0.000 0.803 488 A CB 0.637 19.686 19.000 0.081 0.000 1.208 488 A HN 0.667 nan 8.150 nan 0.000 0.477 489 D N 1.267 121.721 120.400 0.091 0.000 2.225 489 D HA 0.544 5.180 4.640 -0.007 0.000 0.248 489 D C -0.462 175.925 176.300 0.146 0.000 1.096 489 D CA 0.298 54.344 54.000 0.076 0.000 0.863 489 D CB 1.094 41.919 40.800 0.042 0.000 1.156 489 D HN 0.422 nan 8.370 nan 0.000 0.450 490 L N 2.384 123.660 121.223 0.088 0.000 2.334 490 L HA 0.570 4.906 4.340 -0.007 0.000 0.273 490 L C 0.268 177.115 176.870 -0.040 0.000 1.013 490 L CA -0.881 54.048 54.840 0.148 0.000 0.816 490 L CB 1.376 43.507 42.059 0.119 0.000 1.278 490 L HN 0.126 nan 8.230 nan 0.000 0.431 491 K N 0.587 120.912 120.400 -0.125 0.000 2.395 491 K HA 0.539 4.855 4.320 -0.007 0.000 0.247 491 K C -0.544 175.991 176.600 -0.108 0.000 0.973 491 K CA -0.755 55.231 56.287 -0.501 0.000 0.828 491 K CB 2.356 33.938 32.500 -1.531 0.000 1.272 491 K HN 0.724 nan 8.250 nan 0.000 0.439 492 S N -0.014 115.647 115.700 -0.065 0.000 2.655 492 S HA 0.281 4.747 4.470 -0.007 0.000 0.265 492 S C 1.304 176.049 174.600 0.241 0.000 1.240 492 S CA -0.096 58.193 58.200 0.148 0.000 0.986 492 S CB 1.186 64.425 63.200 0.066 0.000 0.985 492 S HN 0.705 nan 8.310 nan 0.000 0.562 493 A N 1.087 124.048 122.820 0.236 0.000 1.873 493 A HA -0.148 4.168 4.320 -0.007 0.000 0.218 493 A C 2.307 179.988 177.584 0.162 0.000 1.193 493 A CA 2.095 54.225 52.037 0.156 0.000 0.629 493 A CB -1.082 17.946 19.000 0.046 0.000 0.826 493 A HN 0.884 nan 8.150 nan 0.000 0.447 494 R N -0.494 120.066 120.500 0.100 0.000 2.070 494 R HA -0.130 4.206 4.340 -0.007 0.000 0.233 494 R C 2.420 178.791 176.300 0.118 0.000 1.137 494 R CA 2.088 58.248 56.100 0.099 0.000 0.945 494 R CB -0.615 29.701 30.300 0.027 0.000 0.845 494 R HN 0.690 nan 8.270 nan 0.000 0.430 495 Q N -1.213 118.597 119.800 0.017 0.000 2.096 495 Q HA -0.247 4.089 4.340 -0.007 0.000 0.208 495 Q C 1.992 177.968 176.000 -0.041 0.000 0.993 495 Q CA 2.313 58.063 55.803 -0.089 0.000 0.862 495 Q CB -0.333 28.268 28.738 -0.228 0.000 0.915 495 Q HN 0.482 nan 8.270 nan 0.000 0.416 496 W N -0.836 120.517 121.300 0.087 0.000 2.358 496 W HA -0.231 4.424 4.660 -0.008 0.000 0.303 496 W C 2.129 178.719 176.519 0.119 0.000 1.208 496 W CA 0.799 58.200 57.345 0.093 0.000 1.274 496 W CB -0.367 29.132 29.460 0.066 0.000 1.138 496 W HN 0.257 nan 8.180 nan 0.000 0.515 497 Y N 0.370 120.816 120.300 0.243 0.000 2.256 497 Y HA -0.275 4.271 4.550 -0.006 0.000 0.288 497 Y C 2.199 178.235 175.900 0.227 0.000 1.155 497 Y CA 1.527 59.732 58.100 0.175 0.000 1.203 497 Y CB -0.439 38.078 38.460 0.096 0.000 0.980 497 Y HN -0.160 nan 8.280 nan 0.000 0.530 498 M N 0.058 119.710 119.600 0.085 0.000 2.700 498 M HA -0.122 4.354 4.480 -0.007 0.000 0.249 498 M C 0.086 176.406 176.300 0.033 0.000 1.082 498 M CA 1.210 56.449 55.300 -0.102 0.000 1.077 498 M CB -1.026 31.452 32.600 -0.205 0.000 1.477 498 M HN 0.390 nan 8.290 nan 0.000 0.529 499 N N -0.131 118.646 118.700 0.128 0.000 2.338 499 N HA 0.305 5.041 4.740 -0.007 0.000 0.251 499 N C 0.542 176.164 175.510 0.187 0.000 1.199 499 N CA 0.208 53.368 53.050 0.184 0.000 0.879 499 N CB 0.650 39.300 38.487 0.272 0.000 1.159 499 N HN 0.374 nan 8.380 nan 0.000 0.514 500 G N 1.439 110.305 108.800 0.110 0.000 2.338 500 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.296 500 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.296 500 G C -0.318 174.707 174.900 0.207 0.000 1.040 500 G CA 0.083 45.255 45.100 0.120 0.000 1.004 500 G HN 0.325 nan 8.290 nan 0.000 0.509 501 R N -0.833 119.797 120.500 0.217 0.000 2.575 501 R HA 0.649 4.985 4.340 -0.007 0.000 0.293 501 R C 0.057 176.459 176.300 0.170 0.000 0.983 501 R CA -0.914 55.289 56.100 0.172 0.000 0.887 501 R CB 1.487 31.862 30.300 0.124 0.000 1.184 501 R HN 0.360 nan 8.270 nan 0.000 0.445 502 I N -0.369 120.242 120.570 0.068 0.000 2.910 502 I HA 0.492 4.658 4.170 -0.007 0.000 0.310 502 I C -0.302 175.732 176.117 -0.139 0.000 1.043 502 I CA -1.147 60.154 61.300 0.003 0.000 1.053 502 I CB 0.898 38.916 38.000 0.031 0.000 1.242 502 I HN 0.315 nan 8.210 nan 0.000 0.452 503 L N 2.444 123.552 121.223 -0.192 0.000 2.397 503 L HA 0.399 4.735 4.340 -0.007 0.000 0.271 503 L C 0.501 177.259 176.870 -0.186 0.000 1.148 503 L CA -0.599 54.069 54.840 -0.288 0.000 0.825 503 L CB 0.200 41.991 42.059 -0.445 0.000 1.117 503 L HN 0.613 nan 8.230 nan 0.000 0.456 504 K N 0.887 121.183 120.400 -0.174 0.000 2.230 504 K HA 0.071 4.387 4.320 -0.007 0.000 0.253 504 K C 1.155 177.713 176.600 -0.071 0.000 1.008 504 K CA -0.169 56.054 56.287 -0.106 0.000 0.910 504 K CB 0.601 33.043 32.500 -0.096 0.000 0.994 504 K HN 0.612 nan 8.250 nan 0.000 0.495 505 T N 0.235 114.763 114.554 -0.043 0.000 2.580 505 T HA -0.153 4.193 4.350 -0.007 0.000 0.265 505 T C 1.388 176.081 174.700 -0.011 0.000 1.063 505 T CA 1.602 63.687 62.100 -0.025 0.000 1.170 505 T CB -0.328 68.531 68.868 -0.015 0.000 0.863 505 T HN 0.793 nan 8.240 nan 0.000 0.418 506 G N 1.581 110.379 108.800 -0.004 0.000 3.943 506 G HA2 0.425 4.381 3.960 -0.007 0.000 0.275 506 G HA3 0.425 4.381 3.960 -0.007 0.000 0.275 506 G C -0.336 174.582 174.900 0.031 0.000 1.234 506 G CA -0.403 44.705 45.100 0.014 0.000 1.522 506 G HN 0.325 nan 8.290 nan 0.000 0.636 507 S N 0.058 115.786 115.700 0.048 0.000 2.429 507 S HA 0.449 4.915 4.470 -0.007 0.000 0.302 507 S C 0.226 174.960 174.600 0.224 0.000 1.115 507 S CA -0.687 57.581 58.200 0.113 0.000 1.095 507 S CB 1.691 64.940 63.200 0.081 0.000 0.987 507 S HN 0.621 nan 8.310 nan 0.000 0.474 508 R N 1.825 122.428 120.500 0.172 0.000 2.428 508 R HA 0.505 4.841 4.340 -0.007 0.000 0.294 508 R C 0.276 176.579 176.300 0.005 0.000 1.000 508 R CA -0.691 55.481 56.100 0.119 0.000 0.960 508 R CB 0.384 30.709 30.300 0.042 0.000 1.076 508 R HN 0.838 nan 8.270 nan 0.000 0.475 509 C N 2.433 121.543 119.300 -0.316 0.000 2.639 509 C HA 0.392 4.848 4.460 -0.007 0.000 0.360 509 C C 0.947 175.734 174.990 -0.340 0.000 1.351 509 C CA -0.531 57.979 59.018 -0.847 0.000 2.408 509 C CB 0.769 27.790 27.740 -1.198 0.000 2.517 509 C HN 0.956 nan 8.230 nan 0.000 0.696 510 K N 0.117 120.350 120.400 -0.278 0.000 2.313 510 K HA 0.270 4.586 4.320 -0.007 0.000 0.197 510 K C 0.386 176.928 176.600 -0.098 0.000 1.061 510 K CA 0.788 57.005 56.287 -0.117 0.000 0.980 510 K CB 0.110 32.585 32.500 -0.041 0.000 0.888 510 K HN 0.766 nan 8.250 nan 0.000 0.502 511 K N -0.248 120.082 120.400 -0.117 0.000 2.508 511 K HA 0.470 4.786 4.320 -0.007 0.000 0.260 511 K C -1.714 174.838 176.600 -0.080 0.000 0.949 511 K CA -0.788 55.453 56.287 -0.076 0.000 0.834 511 K CB 2.161 34.633 32.500 -0.046 0.000 1.365 511 K HN -0.239 nan 8.250 nan 0.000 0.437 512 V N 3.594 123.476 119.914 -0.053 0.000 2.604 512 V HA 0.593 4.709 4.120 -0.007 0.000 0.305 512 V C -0.850 175.228 176.094 -0.026 0.000 1.043 512 V CA -0.829 61.448 62.300 -0.038 0.000 0.888 512 V CB 1.535 33.339 31.823 -0.032 0.000 0.995 512 V HN 0.635 nan 8.190 nan 0.000 0.429 513 I N 3.813 124.372 120.570 -0.019 0.000 2.582 513 I HA 0.458 4.624 4.170 -0.007 0.000 0.292 513 I C -0.116 175.993 176.117 -0.013 0.000 1.066 513 I CA -0.538 60.751 61.300 -0.018 0.000 1.053 513 I CB 2.241 40.228 38.000 -0.021 0.000 1.241 513 I HN 0.404 nan 8.210 nan 0.000 0.421 514 K N 6.039 126.430 120.400 -0.014 0.000 2.297 514 K HA 0.461 4.777 4.320 -0.007 0.000 0.286 514 K C -0.372 176.219 176.600 -0.015 0.000 1.053 514 K CA -0.400 55.880 56.287 -0.012 0.000 0.940 514 K CB 1.157 33.650 32.500 -0.012 0.000 1.019 514 K HN 0.501 nan 8.250 nan 0.000 0.475 515 R N 1.785 122.276 120.500 -0.014 0.000 2.626 515 R HA 0.277 4.612 4.340 -0.007 0.000 0.274 515 R C -1.150 175.140 176.300 -0.016 0.000 1.031 515 R CA -0.357 55.732 56.100 -0.018 0.000 0.898 515 R CB 1.701 31.988 30.300 -0.022 0.000 1.222 515 R HN 0.564 nan 8.270 nan 0.000 0.455 516 T N 2.075 116.618 114.554 -0.018 0.000 2.907 516 T HA 0.538 4.884 4.350 -0.007 0.000 0.284 516 T C -0.159 174.532 174.700 -0.016 0.000 1.004 516 T CA -0.519 61.572 62.100 -0.015 0.000 1.063 516 T CB 1.874 70.733 68.868 -0.015 0.000 0.992 516 T HN 0.284 nan 8.240 nan 0.000 0.483 527 E N 1.539 121.736 120.200 -0.005 0.000 2.294 527 E HA 0.275 4.621 4.350 -0.007 0.000 0.272 527 E C -1.744 174.856 176.600 -0.001 0.000 0.896 527 E CA -0.462 55.937 56.400 -0.002 0.000 0.802 527 E CB 0.955 30.654 29.700 -0.002 0.000 1.267 527 E HN 0.188 nan 8.360 nan 0.000 0.406 528 D N 3.574 123.976 120.400 0.002 0.000 2.357 528 D HA 0.065 4.701 4.640 -0.007 0.000 0.265 528 D C -0.412 175.895 176.300 0.012 0.000 1.334 528 D CA 0.397 54.399 54.000 0.003 0.000 0.984 528 D CB 0.304 41.106 40.800 0.004 0.000 1.077 528 D HN 0.358 nan 8.370 nan 0.000 0.514 529 E N 1.590 121.797 120.200 0.011 0.000 2.156 529 E HA 0.446 4.792 4.350 -0.007 0.000 0.279 529 E C -0.416 176.203 176.600 0.032 0.000 0.965 529 E CA -1.035 55.381 56.400 0.028 0.000 0.789 529 E CB 1.302 31.014 29.700 0.020 0.000 1.098 529 E HN 0.121 nan 8.360 nan 0.000 0.397 530 R N 2.698 123.239 120.500 0.068 0.000 2.490 530 R HA 0.458 4.794 4.340 -0.007 0.000 0.278 530 R C -0.443 175.908 176.300 0.086 0.000 1.069 530 R CA -0.289 55.834 56.100 0.038 0.000 1.080 530 R CB 0.795 31.143 30.300 0.079 0.000 1.030 530 R HN 0.529 nan 8.270 nan 0.000 0.491 531 L N 2.812 123.995 121.223 -0.067 0.000 2.362 531 L HA 0.528 4.864 4.340 -0.007 0.000 0.271 531 L C -1.110 175.714 176.870 -0.076 0.000 1.002 531 L CA -0.888 53.984 54.840 0.053 0.000 0.818 531 L CB 1.271 43.345 42.059 0.026 0.000 1.298 531 L HN 0.512 nan 8.230 nan 0.000 0.420 532 Y N -0.123 120.343 120.300 0.277 0.000 2.536 532 Y HA 0.459 5.005 4.550 -0.007 0.000 0.347 532 Y C 0.416 176.569 175.900 0.421 0.000 1.000 532 Y CA -0.712 57.560 58.100 0.286 0.000 1.051 532 Y CB 2.390 40.988 38.460 0.229 0.000 1.259 532 Y HN 0.570 nan 8.280 nan 0.000 0.468 533 S N 1.258 117.187 115.700 0.383 0.000 2.632 533 S HA 0.175 4.641 4.470 -0.007 0.000 0.271 533 S C 0.802 175.520 174.600 0.197 0.000 1.260 533 S CA -0.547 57.865 58.200 0.353 0.000 1.010 533 S CB 0.453 63.782 63.200 0.216 0.000 0.965 533 S HN 0.703 nan 8.310 nan 0.000 0.534 534 F N 1.956 121.964 119.950 0.097 0.000 2.147 534 F HA -0.114 4.409 4.527 -0.007 0.000 0.301 534 F C 1.866 177.508 175.800 -0.263 0.000 1.084 534 F CA 2.174 60.020 58.000 -0.256 0.000 1.268 534 F CB -0.302 38.713 39.000 0.025 0.000 1.009 534 F HN 0.718 nan 8.300 nan 0.000 0.486 535 E N -0.162 120.019 120.200 -0.032 0.000 2.427 535 E HA -0.109 4.237 4.350 -0.007 0.000 0.196 535 E C 1.601 178.104 176.600 -0.163 0.000 1.028 535 E CA 0.841 57.184 56.400 -0.095 0.000 0.864 535 E CB -0.352 29.387 29.700 0.065 0.000 0.813 535 E HN 0.419 nan 8.360 nan 0.000 0.514 536 D N 0.329 120.639 120.400 -0.149 0.000 2.317 536 D HA -0.053 4.583 4.640 -0.007 0.000 0.211 536 D C 0.708 176.833 176.300 -0.292 0.000 0.966 536 D CA 0.838 54.769 54.000 -0.115 0.000 0.876 536 D CB -0.052 40.801 40.800 0.089 0.000 0.927 536 D HN 0.258 nan 8.370 nan 0.000 0.519 537 T N -1.792 112.437 114.554 -0.542 0.000 2.918 537 T HA 0.482 4.828 4.350 -0.007 0.000 0.283 537 T C -0.091 174.302 174.700 -0.512 0.000 1.001 537 T CA -0.742 60.964 62.100 -0.656 0.000 1.041 537 T CB 2.805 70.997 68.868 -1.126 0.000 1.028 537 T HN -0.161 nan 8.240 nan 0.000 0.511 538 E N 0.501 120.492 120.200 -0.347 0.000 2.312 538 E HA 0.492 4.838 4.350 -0.007 0.000 0.267 538 E C -1.345 175.176 176.600 -0.132 0.000 0.894 538 E CA -1.075 55.198 56.400 -0.212 0.000 0.773 538 E CB 1.975 31.604 29.700 -0.118 0.000 1.241 538 E HN 0.634 nan 8.360 nan 0.000 0.432 539 L N 3.904 125.081 121.223 -0.078 0.000 2.410 539 L HA 0.142 4.478 4.340 -0.007 0.000 0.273 539 L C -0.847 176.068 176.870 0.075 0.000 1.144 539 L CA 0.003 54.844 54.840 0.003 0.000 0.863 539 L CB 0.145 42.203 42.059 -0.000 0.000 1.140 539 L HN 0.477 nan 8.230 nan 0.000 0.463 540 Y N 6.393 126.698 120.300 0.009 0.000 2.480 540 Y HA 0.397 4.943 4.550 -0.007 0.000 0.341 540 Y C -0.365 175.551 175.900 0.027 0.000 1.031 540 Y CA -0.514 57.608 58.100 0.036 0.000 1.295 540 Y CB 0.192 38.706 38.460 0.091 0.000 1.162 540 Y HN 0.479 nan 8.280 nan 0.000 0.523 541 I N 10.270 130.558 120.570 -0.471 0.000 2.330 541 I HA 0.291 4.457 4.170 -0.007 0.000 0.289 541 I C -2.049 173.607 176.117 -0.769 0.000 1.001 541 I CA -2.106 58.895 61.300 -0.499 0.000 1.193 541 I CB 1.314 39.188 38.000 -0.210 0.000 1.345 541 I HN 0.555 nan 8.210 nan 0.000 0.461 542 P HA 0.304 nan 4.420 nan 0.000 0.277 542 P C -2.569 174.622 177.300 -0.182 0.000 1.240 542 P CA -1.477 61.344 63.100 -0.465 0.000 0.798 542 P CB -0.089 31.458 31.700 -0.256 0.000 0.979 543 P HA 0.061 nan 4.420 nan 0.000 0.268 543 P C -0.017 177.272 177.300 -0.019 0.000 1.208 543 P CA -0.087 62.997 63.100 -0.027 0.000 0.777 543 P CB 0.348 32.054 31.700 0.010 0.000 0.875 544 L N 0.859 122.080 121.223 -0.003 0.000 2.467 544 L HA 0.236 4.571 4.340 -0.007 0.000 0.270 544 L C 1.186 178.076 176.870 0.033 0.000 1.205 544 L CA -0.348 54.503 54.840 0.018 0.000 0.828 544 L CB -0.674 41.406 42.059 0.035 0.000 1.101 544 L HN 0.496 nan 8.230 nan 0.000 0.479 545 A N 1.824 124.672 122.820 0.047 0.000 2.371 545 A HA 0.429 4.745 4.320 -0.007 0.000 0.257 545 A C 0.700 178.355 177.584 0.118 0.000 1.089 545 A CA -0.139 51.933 52.037 0.059 0.000 0.794 545 A CB 0.225 19.238 19.000 0.023 0.000 1.029 545 A HN 0.870 nan 8.150 nan 0.000 0.488 546 S N 1.182 116.946 115.700 0.107 0.000 2.612 546 S HA 0.343 4.809 4.470 -0.007 0.000 0.253 546 S C 1.454 176.172 174.600 0.196 0.000 1.346 546 S CA 0.037 58.307 58.200 0.116 0.000 0.976 546 S CB 0.340 63.589 63.200 0.081 0.000 0.949 546 S HN 1.752 nan 8.310 nan 0.000 0.584 547 A N 1.366 124.263 122.820 0.129 0.000 1.908 547 A HA -0.081 4.234 4.320 -0.007 0.000 0.218 547 A C 2.429 180.132 177.584 0.198 0.000 1.181 547 A CA 2.200 54.297 52.037 0.098 0.000 0.627 547 A CB -1.750 17.260 19.000 0.017 0.000 0.818 547 A HN 1.424 nan 8.150 nan 0.000 0.445 548 S N -1.763 114.047 115.700 0.183 0.000 2.555 548 S HA 0.332 4.798 4.470 -0.007 0.000 0.230 548 S C 1.380 176.153 174.600 0.289 0.000 0.978 548 S CA 1.037 59.363 58.200 0.210 0.000 0.934 548 S CB -0.477 62.794 63.200 0.119 0.000 0.766 548 S HN 2.015 nan 8.310 nan 0.000 0.533 549 G N 1.090 110.087 108.800 0.327 0.000 2.132 549 G HA2 -0.266 3.689 3.960 -0.007 0.000 0.228 549 G HA3 -0.266 3.689 3.960 -0.007 0.000 0.228 549 G C -0.290 174.640 174.900 0.050 0.000 1.000 549 G CA 0.088 45.282 45.100 0.156 0.000 0.693 549 G HN 0.689 nan 8.290 nan 0.000 0.515 550 E N 0.120 120.362 120.200 0.069 0.000 2.265 550 E HA 0.401 4.747 4.350 -0.007 0.000 0.272 550 E C 0.376 176.979 176.600 0.005 0.000 1.067 550 E CA -0.671 55.743 56.400 0.024 0.000 0.900 550 E CB 0.197 29.913 29.700 0.027 0.000 1.017 550 E HN 0.303 nan 8.360 nan 0.000 0.431 551 I N 3.789 124.344 120.570 -0.026 0.000 2.474 551 I HA 0.024 4.190 4.170 -0.007 0.000 0.287 551 I C 0.518 176.620 176.117 -0.024 0.000 1.048 551 I CA -0.035 61.248 61.300 -0.028 0.000 1.383 551 I CB 1.493 39.465 38.000 -0.047 0.000 1.412 551 I HN 0.424 nan 8.210 nan 0.000 0.531 552 T N 4.647 119.198 114.554 -0.004 0.000 2.761 552 T HA 0.432 4.778 4.350 -0.007 0.000 0.296 552 T C -0.157 174.549 174.700 0.009 0.000 0.934 552 T CA -0.943 61.160 62.100 0.004 0.000 1.091 552 T CB 0.507 69.388 68.868 0.022 0.000 0.896 552 T HN 0.573 nan 8.240 nan 0.000 0.515 553 K N 2.023 122.422 120.400 -0.002 0.000 2.313 553 K HA 0.422 4.738 4.320 -0.007 0.000 0.235 553 K C -0.111 176.502 176.600 0.022 0.000 1.035 553 K CA -0.884 55.405 56.287 0.003 0.000 0.868 553 K CB 0.973 33.455 32.500 -0.031 0.000 1.232 553 K HN 0.571 nan 8.250 nan 0.000 0.459 554 N N -0.565 118.164 118.700 0.048 0.000 2.294 554 N HA -0.075 4.661 4.740 -0.007 0.000 0.275 554 N C 0.788 176.316 175.510 0.029 0.000 1.291 554 N CA 0.317 53.408 53.050 0.069 0.000 0.933 554 N CB -0.700 37.876 38.487 0.148 0.000 1.096 554 N HN 0.684 nan 8.380 nan 0.000 0.525 555 T N -2.168 112.385 114.554 -0.002 0.000 3.035 555 T HA 0.083 4.429 4.350 -0.007 0.000 0.268 555 T C 0.580 175.101 174.700 -0.298 0.000 1.109 555 T CA 0.689 62.684 62.100 -0.175 0.000 1.119 555 T CB -0.623 68.075 68.868 -0.283 0.000 0.900 555 T HN 0.398 nan 8.240 nan 0.000 0.503 556 F N 0.402 120.354 119.950 0.004 0.000 2.727 556 F HA 0.415 4.938 4.527 -0.007 0.000 0.302 556 F C 1.910 177.699 175.800 -0.019 0.000 1.097 556 F CA 0.126 58.127 58.000 0.001 0.000 1.330 556 F CB 0.360 39.371 39.000 0.018 0.000 1.084 556 F HN 0.291 nan 8.300 nan 0.000 0.578 557 G N 0.511 109.369 108.800 0.097 0.000 2.141 557 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.231 557 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.231 557 G C -0.177 174.717 174.900 -0.010 0.000 0.984 557 G CA -0.294 44.815 45.100 0.014 0.000 0.660 557 G HN 0.315 nan 8.290 nan 0.000 0.525 558 N N -0.540 118.181 118.700 0.035 0.000 2.453 558 N HA 0.647 5.383 4.740 -0.007 0.000 0.290 558 N C -0.663 174.843 175.510 -0.006 0.000 1.250 558 N CA -0.696 52.351 53.050 -0.005 0.000 0.815 558 N CB 2.221 40.707 38.487 -0.002 0.000 1.381 558 N HN 0.275 nan 8.380 nan 0.000 0.510 559 I N 0.339 120.887 120.570 -0.038 0.000 2.336 559 I HA 0.173 4.339 4.170 -0.007 0.000 0.292 559 I C -0.282 175.764 176.117 -0.118 0.000 0.991 559 I CA -0.535 60.739 61.300 -0.043 0.000 1.227 559 I CB 0.789 38.764 38.000 -0.041 0.000 1.366 559 I HN 0.360 nan 8.210 nan 0.000 0.466 560 E N 6.039 126.152 120.200 -0.145 0.000 2.299 560 E HA 0.248 4.594 4.350 -0.007 0.000 0.272 560 E C -1.083 175.158 176.600 -0.599 0.000 1.043 560 E CA -0.072 56.058 56.400 -0.449 0.000 0.895 560 E CB 1.146 30.660 29.700 -0.309 0.000 1.011 560 E HN 0.375 nan 8.360 nan 0.000 0.432 561 V N 5.594 125.073 119.914 -0.726 0.000 2.385 561 V HA 0.174 4.290 4.120 -0.007 0.000 0.277 561 V C -0.332 175.531 176.094 -0.385 0.000 1.012 561 V CA -0.383 61.652 62.300 -0.442 0.000 0.832 561 V CB 0.131 31.838 31.823 -0.194 0.000 1.028 561 V HN 0.744 nan 8.190 nan 0.000 0.436 562 F N 1.829 121.760 119.950 -0.032 0.000 2.704 562 F HA 0.695 5.217 4.527 -0.007 0.000 0.304 562 F C 1.096 176.893 175.800 -0.004 0.000 1.094 562 F CA 0.187 58.174 58.000 -0.022 0.000 1.275 562 F CB 0.752 39.724 39.000 -0.046 0.000 1.073 562 F HN 0.544 nan 8.300 nan 0.000 0.586 563 A N -0.249 122.642 122.820 0.118 0.000 2.572 563 A HA 0.541 4.857 4.320 -0.007 0.000 0.295 563 A C -2.143 175.470 177.584 0.048 0.000 1.072 563 A CA -1.304 50.789 52.037 0.093 0.000 0.691 563 A CB 0.772 19.839 19.000 0.111 0.000 1.291 563 A HN -0.145 nan 8.150 nan 0.000 0.404 564 P HA -0.138 nan 4.420 nan 0.000 0.218 564 P C 1.402 178.713 177.300 0.018 0.000 1.146 564 P CA 2.144 65.259 63.100 0.026 0.000 0.820 564 P CB 0.121 31.840 31.700 0.032 0.000 0.778 565 T N -1.241 113.333 114.554 0.033 0.000 2.867 565 T HA -0.061 4.285 4.350 -0.007 0.000 0.268 565 T C 1.617 176.317 174.700 0.000 0.000 1.057 565 T CA 1.143 63.257 62.100 0.023 0.000 1.136 565 T CB -0.564 68.338 68.868 0.057 0.000 0.874 565 T HN 0.172 nan 8.240 nan 0.000 0.466 566 M N 0.448 120.062 119.600 0.024 0.000 2.562 566 M HA 0.181 4.657 4.480 -0.007 0.000 0.257 566 M C 0.264 176.553 176.300 -0.018 0.000 1.099 566 M CA 0.592 55.910 55.300 0.030 0.000 1.099 566 M CB -0.425 32.175 32.600 -0.000 0.000 1.427 566 M HN 0.185 nan 8.290 nan 0.000 0.489 567 I N 2.255 122.807 120.570 -0.030 0.000 2.517 567 I HA 0.086 4.252 4.170 -0.007 0.000 0.285 567 I C -2.001 174.087 176.117 -0.047 0.000 1.106 567 I CA -1.875 59.403 61.300 -0.037 0.000 1.402 567 I CB 0.004 37.986 38.000 -0.029 0.000 1.399 567 I HN -0.185 nan 8.210 nan 0.000 0.535 568 P HA -0.020 nan 4.420 nan 0.000 0.265 568 P C 0.871 178.149 177.300 -0.036 0.000 1.187 568 P CA 0.030 63.099 63.100 -0.051 0.000 0.766 568 P CB 0.567 32.243 31.700 -0.039 0.000 0.820 569 G N 2.012 110.793 108.800 -0.031 0.000 3.155 569 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.213 569 G HA3 -0.109 3.847 3.960 -0.007 0.000 0.213 569 G C 0.633 175.542 174.900 0.015 0.000 1.196 569 G CA -0.046 45.047 45.100 -0.012 0.000 0.846 569 G HN 0.703 nan 8.290 nan 0.000 0.516 570 N N -1.212 117.500 118.700 0.021 0.000 2.217 570 N HA 0.088 4.824 4.740 -0.007 0.000 0.239 570 N C -0.224 175.282 175.510 -0.007 0.000 1.330 570 N CA -0.230 52.859 53.050 0.064 0.000 0.838 570 N CB -0.244 38.329 38.487 0.143 0.000 1.287 570 N HN 0.071 nan 8.380 nan 0.000 0.498 571 C N 0.684 119.954 119.300 -0.051 0.000 2.871 571 C HA 0.862 5.318 4.460 -0.007 0.000 0.351 571 C C 0.179 175.122 174.990 -0.078 0.000 1.338 571 C CA -0.625 58.325 59.018 -0.113 0.000 1.686 571 C CB 1.282 28.959 27.740 -0.105 0.000 2.135 571 C HN 0.618 nan 8.230 nan 0.000 0.476 572 C N 0.300 119.547 119.300 -0.088 0.000 2.994 572 C HA 0.808 5.263 4.460 -0.007 0.000 0.305 572 C C -0.964 173.996 174.990 -0.050 0.000 1.251 572 C CA -0.704 58.279 59.018 -0.057 0.000 1.478 572 C CB 0.338 28.047 27.740 -0.052 0.000 1.922 572 C HN 0.905 nan 8.230 nan 0.000 0.472 573 L N 2.789 123.991 121.223 -0.035 0.000 2.276 573 L HA 0.732 5.068 4.340 -0.007 0.000 0.286 573 L C -0.435 176.419 176.870 -0.026 0.000 1.061 573 L CA 0.034 54.857 54.840 -0.029 0.000 0.807 573 L CB 1.141 43.185 42.059 -0.025 0.000 1.177 573 L HN 0.712 nan 8.230 nan 0.000 0.429 574 V N 5.192 125.090 119.914 -0.027 0.000 2.326 574 V HA 0.370 4.486 4.120 -0.007 0.000 0.281 574 V C -0.161 175.918 176.094 -0.026 0.000 1.015 574 V CA -0.613 61.669 62.300 -0.029 0.000 0.823 574 V CB 0.933 32.732 31.823 -0.041 0.000 1.009 574 V HN 0.736 nan 8.190 nan 0.000 0.436 575 E N 4.549 124.736 120.200 -0.022 0.000 2.089 575 E HA 0.411 4.757 4.350 -0.007 0.000 0.284 575 E C -0.418 176.168 176.600 -0.023 0.000 1.023 575 E CA -0.239 56.149 56.400 -0.020 0.000 0.819 575 E CB 0.841 30.533 29.700 -0.014 0.000 1.076 575 E HN 0.597 nan 8.360 nan 0.000 0.396 576 N N 4.024 122.707 118.700 -0.028 0.000 2.521 576 N HA 0.096 4.832 4.740 -0.007 0.000 0.269 576 N C -2.361 173.129 175.510 -0.034 0.000 1.079 576 N CA -1.494 51.537 53.050 -0.031 0.000 0.980 576 N CB 1.794 40.259 38.487 -0.037 0.000 1.667 576 N HN 0.063 nan 8.380 nan 0.000 0.498 577 P HA -0.163 nan 4.420 nan 0.000 0.218 577 P C 1.202 178.479 177.300 -0.038 0.000 1.152 577 P CA 1.583 64.663 63.100 -0.032 0.000 0.857 577 P CB 0.248 31.929 31.700 -0.032 0.000 0.787 578 V N -4.781 115.104 119.914 -0.048 0.000 3.621 578 V HA 0.467 4.583 4.120 -0.007 0.000 0.285 578 V C 2.141 178.190 176.094 -0.075 0.000 1.346 578 V CA 0.678 62.943 62.300 -0.059 0.000 1.104 578 V CB -0.941 30.842 31.823 -0.067 0.000 0.913 578 V HN -0.008 nan 8.190 nan 0.000 0.432 579 A N 1.517 124.293 122.820 -0.073 0.000 1.986 579 A HA -0.121 4.195 4.320 -0.007 0.000 0.220 579 A C 1.935 179.420 177.584 -0.164 0.000 1.171 579 A CA 2.493 54.470 52.037 -0.100 0.000 0.640 579 A CB -0.550 18.405 19.000 -0.075 0.000 0.811 579 A HN 0.611 nan 8.150 nan 0.000 0.451 580 I N -0.358 120.137 120.570 -0.126 0.000 2.193 580 I HA -0.172 3.994 4.170 -0.007 0.000 0.240 580 I C 2.286 178.288 176.117 -0.193 0.000 1.084 580 I CA 1.844 63.047 61.300 -0.160 0.000 1.365 580 I CB -0.481 37.523 38.000 0.007 0.000 1.064 580 I HN 0.291 nan 8.210 nan 0.000 0.410 581 K N 1.211 121.555 120.400 -0.092 0.000 2.034 581 K HA -0.279 4.037 4.320 -0.007 0.000 0.214 581 K C 2.230 178.794 176.600 -0.060 0.000 1.051 581 K CA 1.950 58.205 56.287 -0.055 0.000 0.931 581 K CB -0.308 32.164 32.500 -0.046 0.000 0.715 581 K HN 0.327 nan 8.250 nan 0.000 0.446 582 A N 0.988 123.749 122.820 -0.099 0.000 1.873 582 A HA -0.192 4.124 4.320 -0.007 0.000 0.218 582 A C 2.380 179.920 177.584 -0.074 0.000 1.193 582 A CA 2.337 54.332 52.037 -0.070 0.000 0.629 582 A CB -1.113 17.831 19.000 -0.092 0.000 0.826 582 A HN 0.547 nan 8.150 nan 0.000 0.447 583 A N -0.406 122.242 122.820 -0.287 0.000 1.883 583 A HA -0.220 4.096 4.320 -0.007 0.000 0.217 583 A C 2.257 179.656 177.584 -0.308 0.000 1.186 583 A CA 1.767 53.524 52.037 -0.468 0.000 0.624 583 A CB -0.540 17.741 19.000 -1.199 0.000 0.822 583 A HN 0.577 nan 8.150 nan 0.000 0.444 584 R N -2.032 118.312 120.500 -0.260 0.000 2.091 584 R HA -0.133 4.202 4.340 -0.007 0.000 0.238 584 R C 2.054 178.392 176.300 0.065 0.000 1.136 584 R CA 1.610 57.713 56.100 0.005 0.000 0.959 584 R CB -0.567 29.774 30.300 0.067 0.000 0.856 584 R HN 0.624 nan 8.270 nan 0.000 0.437 585 F N 1.623 121.539 119.950 -0.057 0.000 2.069 585 F HA -0.176 4.347 4.527 -0.007 0.000 0.298 585 F C 1.770 177.559 175.800 -0.017 0.000 1.113 585 F CA 1.496 59.480 58.000 -0.027 0.000 1.214 585 F CB -0.129 38.854 39.000 -0.029 0.000 0.978 585 F HN -0.089 nan 8.300 nan 0.000 0.474 586 L N 0.383 121.639 121.223 0.056 0.000 2.622 586 L HA 0.046 4.382 4.340 -0.007 0.000 0.233 586 L C 1.919 178.754 176.870 -0.059 0.000 1.156 586 L CA 0.694 55.513 54.840 -0.035 0.000 0.866 586 L CB -1.562 40.531 42.059 0.056 0.000 0.980 586 L HN 0.551 nan 8.230 nan 0.000 0.448 587 G N 0.487 109.260 108.800 -0.044 0.000 2.225 587 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.272 587 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.272 587 G C 0.436 175.371 174.900 0.059 0.000 0.996 587 G CA 0.700 45.803 45.100 0.005 0.000 0.710 587 G HN 0.261 nan 8.290 nan 0.000 0.522 588 V N -0.144 119.811 119.914 0.068 0.000 2.834 588 V HA 0.526 4.642 4.120 -0.007 0.000 0.301 588 V C 0.862 177.071 176.094 0.192 0.000 1.066 588 V CA -0.385 61.973 62.300 0.096 0.000 1.052 588 V CB 1.606 33.466 31.823 0.061 0.000 1.021 588 V HN 0.426 nan 8.190 nan 0.000 0.480 589 E N 4.005 124.298 120.200 0.155 0.000 2.324 589 E HA 0.425 4.771 4.350 -0.007 0.000 0.271 589 E C -0.625 176.098 176.600 0.206 0.000 1.028 589 E CA 0.261 56.752 56.400 0.151 0.000 0.890 589 E CB 0.407 30.154 29.700 0.079 0.000 1.004 589 E HN 0.478 nan 8.360 nan 0.000 0.431 590 F N 2.076 122.007 119.950 -0.032 0.000 3.049 590 F HA 0.903 5.426 4.527 -0.007 0.000 0.329 590 F C -1.499 174.280 175.800 -0.034 0.000 1.208 590 F CA -1.109 56.862 58.000 -0.048 0.000 0.956 590 F CB 0.887 39.860 39.000 -0.044 0.000 1.469 590 F HN 0.377 nan 8.300 nan 0.000 0.516 591 A N 0.953 123.694 122.820 -0.132 0.000 2.517 591 A HA 0.770 5.085 4.320 -0.007 0.000 0.297 591 A C -3.312 174.288 177.584 0.026 0.000 1.050 591 A CA -1.801 50.081 52.037 -0.258 0.000 0.694 591 A CB 1.313 20.229 19.000 -0.140 0.000 1.277 591 A HN 0.431 nan 8.150 nan 0.000 0.400 592 P HA 0.434 nan 4.420 nan 0.000 0.275 592 P C -0.396 176.910 177.300 0.010 0.000 1.228 592 P CA 0.013 63.173 63.100 0.100 0.000 0.786 592 P CB 1.146 32.892 31.700 0.078 0.000 0.927 593 A N 3.125 125.943 122.820 -0.003 0.000 2.249 593 A HA 0.414 4.729 4.320 -0.007 0.000 0.314 593 A C -0.363 177.159 177.584 -0.104 0.000 1.290 593 A CA -0.576 51.424 52.037 -0.061 0.000 0.893 593 A CB 0.170 19.139 19.000 -0.052 0.000 1.165 593 A HN 0.354 nan 8.150 nan 0.000 0.530 594 V N 4.228 124.044 119.914 -0.163 0.000 2.322 594 V HA 0.151 4.267 4.120 -0.007 0.000 0.258 594 V C 1.486 177.451 176.094 -0.215 0.000 1.074 594 V CA 0.730 62.896 62.300 -0.222 0.000 0.909 594 V CB 0.084 31.750 31.823 -0.263 0.000 1.090 594 V HN 1.089 nan 8.190 nan 0.000 0.486 595 T N 0.233 114.727 114.554 -0.100 0.000 3.044 595 T HA 0.153 4.498 4.350 -0.007 0.000 0.255 595 T C 0.771 175.622 174.700 0.251 0.000 1.073 595 T CA 0.604 62.732 62.100 0.047 0.000 1.125 595 T CB 0.307 69.187 68.868 0.019 0.000 0.908 595 T HN 0.720 nan 8.240 nan 0.000 0.480 596 S N -0.456 115.284 115.700 0.067 0.000 2.727 596 S HA 0.729 5.195 4.470 -0.007 0.000 0.278 596 S C -1.894 172.577 174.600 -0.215 0.000 1.186 596 S CA -1.166 57.079 58.200 0.075 0.000 0.836 596 S CB 0.808 64.067 63.200 0.098 0.000 1.186 596 S HN 0.140 nan 8.310 nan 0.000 0.499 597 F N 0.905 120.843 119.950 -0.019 0.000 2.532 597 F HA 0.694 5.217 4.527 -0.007 0.000 0.321 597 F C 0.094 175.775 175.800 -0.199 0.000 1.089 597 F CA -0.642 57.254 58.000 -0.173 0.000 0.926 597 F CB 2.170 40.964 39.000 -0.344 0.000 1.168 597 F HN 0.724 nan 8.300 nan 0.000 0.459 598 K N 2.642 122.993 120.400 -0.080 0.000 2.185 598 K HA 0.589 4.905 4.320 -0.007 0.000 0.269 598 K C -1.722 174.767 176.600 -0.184 0.000 0.987 598 K CA -0.212 56.049 56.287 -0.043 0.000 0.865 598 K CB 0.629 33.118 32.500 -0.018 0.000 1.090 598 K HN 0.452 nan 8.250 nan 0.000 0.450 599 F N 3.555 123.531 119.950 0.044 0.000 2.436 599 F HA 0.487 5.010 4.527 -0.007 0.000 0.340 599 F C 0.512 176.318 175.800 0.010 0.000 1.113 599 F CA -0.167 57.847 58.000 0.023 0.000 1.022 599 F CB 1.502 40.505 39.000 0.006 0.000 1.128 599 F HN 0.611 nan 8.300 nan 0.000 0.466 600 E N 1.129 121.425 120.200 0.160 0.000 1.348 600 E HA 0.286 4.632 4.350 -0.007 0.000 0.195 600 E C -0.829 175.805 176.600 0.057 0.000 2.131 600 E CA -0.691 55.767 56.400 0.097 0.000 1.238 600 E CB 0.817 30.558 29.700 0.068 0.000 1.213 600 E HN 0.427 nan 8.360 nan 0.000 0.724 601 R N -1.919 118.603 120.500 0.037 0.000 3.953 601 R HA -0.153 4.183 4.340 -0.007 0.000 0.437 601 R C 1.198 177.512 176.300 0.024 0.000 0.241 601 R CA 1.264 57.378 56.100 0.023 0.000 1.386 601 R CB -2.047 28.262 30.300 0.016 0.000 1.086 601 R HN 0.850 nan 8.270 nan 0.000 0.523 602 G N -0.223 108.587 108.800 0.018 0.000 2.469 602 G HA2 -0.117 3.839 3.960 -0.007 0.000 0.220 602 G HA3 -0.117 3.839 3.960 -0.007 0.000 0.220 602 G C 0.578 175.491 174.900 0.021 0.000 1.136 602 G CA 1.831 46.941 45.100 0.016 0.000 0.759 602 G HN 0.757 nan 8.290 nan 0.000 0.562 603 S N -3.585 112.131 115.700 0.026 0.000 2.656 603 S HA 0.487 4.952 4.470 -0.007 0.000 0.265 603 S C -0.670 173.950 174.600 0.033 0.000 1.110 603 S CA 0.369 58.590 58.200 0.035 0.000 0.821 603 S CB 0.446 63.663 63.200 0.028 0.000 1.099 603 S HN 1.152 nan 8.310 nan 0.000 0.471 604 T N -0.335 114.246 114.554 0.044 0.000 0.544 604 T HA -0.054 4.292 4.350 -0.007 0.000 0.774 604 T C -0.809 173.894 174.700 0.004 0.000 0.992 604 T CA -0.163 61.953 62.100 0.026 0.000 4.076 604 T CB -1.356 67.517 68.868 0.007 0.000 2.303 604 T HN 1.440 nan 8.240 nan 0.000 0.398 605 V N 0.362 120.237 119.914 -0.066 0.000 2.864 605 V HA 0.826 4.942 4.120 -0.007 0.000 0.314 605 V C -0.097 175.920 176.094 -0.128 0.000 1.073 605 V CA -0.834 61.342 62.300 -0.206 0.000 0.956 605 V CB 2.141 33.730 31.823 -0.391 0.000 1.023 605 V HN 0.850 nan 8.190 nan 0.000 0.435 606 K N 2.994 123.316 120.400 -0.131 0.000 2.468 606 K HA 0.549 4.864 4.320 -0.007 0.000 0.252 606 K C -2.944 173.613 176.600 -0.073 0.000 0.932 606 K CA -1.726 54.516 56.287 -0.075 0.000 0.794 606 K CB 3.012 35.471 32.500 -0.069 0.000 1.241 606 K HN 0.453 nan 8.250 nan 0.000 0.428 607 P HA 0.105 nan 4.420 nan 0.000 0.284 607 P C -0.516 176.614 177.300 -0.283 0.000 1.253 607 P CA -0.485 62.387 63.100 -0.381 0.000 0.800 607 P CB 1.003 32.430 31.700 -0.454 0.000 0.961 608 V N 4.960 124.690 119.914 -0.307 0.000 2.372 608 V HA 0.074 4.190 4.120 -0.007 0.000 0.261 608 V C 0.584 176.581 176.094 -0.162 0.000 1.055 608 V CA -0.180 62.018 62.300 -0.171 0.000 0.930 608 V CB -0.071 31.688 31.823 -0.108 0.000 1.031 608 V HN 0.332 nan 8.190 nan 0.000 0.479 609 L N 5.206 126.360 121.223 -0.115 0.000 2.302 609 L HA 0.260 4.596 4.340 -0.007 0.000 0.285 609 L C 1.468 178.307 176.870 -0.051 0.000 1.090 609 L CA 0.314 55.105 54.840 -0.082 0.000 0.866 609 L CB 1.034 43.061 42.059 -0.053 0.000 1.244 609 L HN 0.742 nan 8.230 nan 0.000 0.435 610 S N 0.463 116.135 115.700 -0.048 0.000 2.496 610 S HA 0.429 4.895 4.470 -0.007 0.000 0.224 610 S C 0.866 175.452 174.600 -0.023 0.000 0.996 610 S CA 0.329 58.511 58.200 -0.031 0.000 0.927 610 S CB 0.298 63.483 63.200 -0.025 0.000 0.774 610 S HN 0.761 nan 8.310 nan 0.000 0.524 611 G N 0.591 109.381 108.800 -0.017 0.000 2.498 611 G HA2 0.391 4.347 3.960 -0.007 0.000 0.181 611 G HA3 0.391 4.347 3.960 -0.007 0.000 0.181 611 G C -1.919 172.994 174.900 0.021 0.000 1.169 611 G CA -0.518 44.578 45.100 -0.008 0.000 0.992 611 G HN 0.177 nan 8.290 nan 0.000 0.490 612 I N 0.723 121.305 120.570 0.020 0.000 2.608 612 I HA 0.624 4.790 4.170 -0.007 0.000 0.295 612 I C -0.338 175.803 176.117 0.040 0.000 1.049 612 I CA -1.111 60.233 61.300 0.073 0.000 1.063 612 I CB 1.555 39.568 38.000 0.023 0.000 1.248 612 I HN 0.245 nan 8.210 nan 0.000 0.424 613 V N 5.932 125.884 119.914 0.063 0.000 2.384 613 V HA 0.610 4.726 4.120 -0.007 0.000 0.287 613 V C -0.091 176.015 176.094 0.020 0.000 1.020 613 V CA -0.581 61.725 62.300 0.010 0.000 0.850 613 V CB 1.917 33.729 31.823 -0.018 0.000 0.987 613 V HN 0.550 nan 8.190 nan 0.000 0.436 614 V N 2.196 122.083 119.914 -0.045 0.000 3.040 614 V HA 0.952 5.068 4.120 -0.007 0.000 0.312 614 V C 0.267 176.209 176.094 -0.253 0.000 1.115 614 V CA -1.292 60.942 62.300 -0.110 0.000 0.998 614 V CB 1.658 33.418 31.823 -0.105 0.000 1.042 614 V HN 0.979 nan 8.190 nan 0.000 0.433 615 A N 1.275 123.820 122.820 -0.459 0.000 2.565 615 A HA 0.231 4.547 4.320 -0.007 0.000 0.237 615 A C 1.224 178.364 177.584 -0.740 0.000 1.053 615 A CA 0.398 51.923 52.037 -0.854 0.000 0.755 615 A CB -0.250 17.651 19.000 -1.831 0.000 0.980 615 A HN 1.010 nan 8.150 nan 0.000 0.506 616 K N 1.282 121.421 120.400 -0.435 0.000 2.113 616 K HA -0.211 4.105 4.320 -0.007 0.000 0.208 616 K C 1.292 177.853 176.600 -0.065 0.000 1.047 616 K CA 2.326 58.524 56.287 -0.149 0.000 0.928 616 K CB -0.243 32.267 32.500 0.016 0.000 0.716 616 K HN 1.008 nan 8.250 nan 0.000 0.446 617 W N 0.036 121.343 121.300 0.012 0.000 2.961 617 W HA 0.084 4.739 4.660 -0.008 0.000 0.240 617 W C 0.523 177.050 176.519 0.013 0.000 1.305 617 W CA 0.176 57.527 57.345 0.011 0.000 1.465 617 W CB -0.316 29.150 29.460 0.009 0.000 1.135 617 W HN -0.110 nan 8.180 nan 0.000 0.688 618 L N 1.015 122.110 121.223 -0.213 0.000 2.766 618 L HA 0.280 4.615 4.340 -0.007 0.000 0.242 618 L C 2.764 179.588 176.870 -0.076 0.000 1.136 618 L CA -0.215 54.552 54.840 -0.121 0.000 0.933 618 L CB -0.466 41.453 42.059 -0.233 0.000 1.241 618 L HN 0.019 nan 8.230 nan 0.000 0.522 619 R N 1.971 122.427 120.500 -0.074 0.000 2.080 619 R HA -0.219 4.117 4.340 -0.007 0.000 0.236 619 R C 1.895 178.183 176.300 -0.020 0.000 1.137 619 R CA 2.444 58.514 56.100 -0.050 0.000 0.943 619 R CB -0.157 30.121 30.300 -0.037 0.000 0.846 619 R HN 0.587 nan 8.270 nan 0.000 0.431 620 E N 0.087 120.289 120.200 0.004 0.000 2.150 620 E HA -0.128 4.218 4.350 -0.007 0.000 0.193 620 E C 1.946 178.554 176.600 0.014 0.000 0.985 620 E CA 0.994 57.401 56.400 0.012 0.000 0.814 620 E CB -0.289 29.425 29.700 0.023 0.000 0.752 620 E HN 0.444 nan 8.360 nan 0.000 0.466 621 A N 2.222 125.055 122.820 0.021 0.000 1.883 621 A HA -0.155 4.161 4.320 -0.007 0.000 0.217 621 A C 2.316 179.907 177.584 0.013 0.000 1.186 621 A CA 1.415 53.467 52.037 0.026 0.000 0.624 621 A CB -0.484 18.539 19.000 0.039 0.000 0.822 621 A HN 0.228 nan 8.150 nan 0.000 0.444 622 I N -0.061 120.502 120.570 -0.011 0.000 2.179 622 I HA -0.212 3.954 4.170 -0.007 0.000 0.242 622 I C 2.363 178.464 176.117 -0.026 0.000 1.088 622 I CA 1.618 62.899 61.300 -0.032 0.000 1.357 622 I CB -1.643 36.319 38.000 -0.063 0.000 1.051 622 I HN 0.475 nan 8.210 nan 0.000 0.409 623 E N 0.311 120.499 120.200 -0.021 0.000 2.160 623 E HA -0.187 4.159 4.350 -0.007 0.000 0.195 623 E C 2.088 178.684 176.600 -0.008 0.000 0.991 623 E CA 1.806 58.196 56.400 -0.016 0.000 0.810 623 E CB -0.065 29.629 29.700 -0.011 0.000 0.742 623 E HN 0.479 nan 8.360 nan 0.000 0.466 624 T N 0.828 115.383 114.554 0.001 0.000 2.643 624 T HA -0.170 4.176 4.350 -0.007 0.000 0.264 624 T C 2.012 176.717 174.700 0.008 0.000 1.045 624 T CA 1.323 63.428 62.100 0.008 0.000 1.155 624 T CB -0.332 68.546 68.868 0.015 0.000 0.863 624 T HN 0.271 nan 8.240 nan 0.000 0.420 625 A N 1.426 124.252 122.820 0.009 0.000 1.873 625 A HA -0.133 4.183 4.320 -0.007 0.000 0.218 625 A C 2.296 179.856 177.584 -0.040 0.000 1.193 625 A CA 1.754 53.786 52.037 -0.007 0.000 0.629 625 A CB -1.093 17.921 19.000 0.023 0.000 0.826 625 A HN 0.536 nan 8.150 nan 0.000 0.447 626 I N -0.274 120.272 120.570 -0.040 0.000 2.145 626 I HA -0.342 3.824 4.170 -0.007 0.000 0.244 626 I C 2.325 178.423 176.117 -0.031 0.000 1.075 626 I CA 2.153 63.425 61.300 -0.047 0.000 1.332 626 I CB -0.530 37.444 38.000 -0.043 0.000 1.033 626 I HN 0.490 nan 8.210 nan 0.000 0.410 627 D N 0.706 121.101 120.400 -0.008 0.000 2.144 627 D HA -0.125 4.511 4.640 -0.007 0.000 0.199 627 D C 1.575 177.905 176.300 0.049 0.000 0.984 627 D CA 1.393 55.400 54.000 0.013 0.000 0.834 627 D CB -0.092 40.720 40.800 0.020 0.000 0.955 627 D HN 0.293 nan 8.370 nan 0.000 0.465 628 G N -0.469 108.376 108.800 0.075 0.000 4.486 628 G HA2 0.174 4.130 3.960 -0.007 0.000 0.306 628 G HA3 0.174 4.130 3.960 -0.007 0.000 0.306 628 G C 0.771 175.726 174.900 0.091 0.000 1.331 628 G CA -0.374 44.865 45.100 0.232 0.000 1.113 628 G HN 0.195 nan 8.290 nan 0.000 0.594 629 I N 1.040 121.572 120.570 -0.064 0.000 2.394 629 I HA -0.092 4.074 4.170 -0.007 0.000 0.251 629 I C 2.519 178.503 176.117 -0.221 0.000 1.136 629 I CA 1.247 62.456 61.300 -0.153 0.000 1.425 629 I CB 0.124 38.045 38.000 -0.131 0.000 1.079 629 I HN 0.521 nan 8.210 nan 0.000 0.425 630 E N -0.892 119.112 120.200 -0.327 0.000 2.463 630 E HA -0.206 4.140 4.350 -0.007 0.000 0.201 630 E C 1.487 177.727 176.600 -0.601 0.000 1.045 630 E CA 1.212 57.320 56.400 -0.488 0.000 0.872 630 E CB -0.507 28.809 29.700 -0.639 0.000 0.797 630 E HN 0.535 nan 8.360 nan 0.000 0.538 631 F N 0.326 120.192 119.950 -0.140 0.000 2.717 631 F HA 0.301 4.824 4.527 -0.007 0.000 0.295 631 F C 1.147 176.819 175.800 -0.213 0.000 1.117 631 F CA -0.594 57.325 58.000 -0.135 0.000 1.361 631 F CB 0.329 39.262 39.000 -0.112 0.000 1.112 631 F HN -0.114 nan 8.300 nan 0.000 0.594 632 I N 0.000 120.435 120.570 -0.225 0.000 2.984 632 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 632 I CA 0.000 61.004 61.300 -0.493 0.000 1.566 632 I CB 0.000 37.506 38.000 -0.823 0.000 1.214 632 I HN 0.000 nan 8.210 nan 0.000 0.494