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 3p27_1_B DATA FIRST_RESID 139 DATA SEQUENCE VQRYYKTTVP TKPKKPHDIS AFVKSALPHL SFVVLGHVDA GKSTLXGRLL DATA SEQUENCE YDLNIVNQSQ LRKLQRXXXX XXXXXXXXAW IXDQTNEERE RGVTVSICTS DATA SEQUENCE HFSTHRANFT IVDAPGHRDF VPNAIXGISQ ADXAILCVDC STXXXXXXFD DATA SEQUENCE LDGQTKEHXL LASSLGIHNL IIAXNKXDNV DWSQQRFEEI KSKLLPYLVD DATA SEQUENCE IGFFEDNINW VPISGFSGEG VYKIEYTDEV RQWYNGPNLX STLENAAFKI DATA SEQUENCE SKENEGINKD DPFLFSVLEI IPXXXXXXXL ALVSGKLESG SIQPGESLTI DATA SEQUENCE YPSEQSCIVD KIQVGSQQGX XXXHEETDVA IKGDFVTLKL RKAYPEDIQN DATA SEQUENCE GDLAASVDYS SIHSAQCFVL ELTTFDXNRP LLPGTPFILF IGVKEQPARI DATA SEQUENCE KRLISFIDKG NTASKKKIRH LGSKQRAFVE IELIEVKRWI PLLTAHENDR DATA SEQUENCE LGRVVLRKDG RTIAAGKISE ITQ 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 139 V HA 0.000 nan 4.120 nan 0.000 0.244 139 V C 0.000 175.903 176.094 -0.318 0.000 1.182 139 V CA 0.000 62.015 62.300 -0.475 0.000 1.235 139 V CB 0.000 31.707 31.823 -0.193 0.000 1.184 140 Q N 1.381 121.046 119.800 -0.226 0.000 2.170 140 Q HA 0.013 4.353 4.340 0.000 0.000 0.203 140 Q C 0.873 176.786 176.000 -0.146 0.000 0.976 140 Q CA 1.626 57.348 55.803 -0.136 0.000 0.858 140 Q CB 0.235 28.917 28.738 -0.094 0.000 0.907 140 Q HN 0.701 nan 8.270 nan 0.000 0.433 141 R N -0.669 119.684 120.500 -0.245 0.000 2.536 141 R HA 0.271 4.611 4.340 0.000 0.000 0.269 141 R C -1.917 174.189 176.300 -0.324 0.000 1.113 141 R CA -0.528 55.456 56.100 -0.193 0.000 0.948 141 R CB 1.351 31.591 30.300 -0.099 0.000 1.237 141 R HN 0.079 nan 8.270 nan 0.000 0.441 142 Y N 1.010 121.244 120.300 -0.109 0.000 2.352 142 Y HA 0.193 4.743 4.550 0.000 0.000 0.326 142 Y C 0.209 176.092 175.900 -0.029 0.000 1.166 142 Y CA -0.615 57.400 58.100 -0.143 0.000 1.182 142 Y CB 1.070 39.431 38.460 -0.167 0.000 1.216 142 Y HN 0.506 nan 8.280 nan 0.000 0.474 143 Y N 4.160 124.504 120.300 0.072 0.000 2.721 143 Y HA 0.088 4.638 4.550 0.000 0.000 0.329 143 Y C -0.231 175.700 175.900 0.053 0.000 1.211 143 Y CA 0.110 58.244 58.100 0.057 0.000 1.512 143 Y CB 0.227 38.735 38.460 0.080 0.000 1.249 143 Y HN 0.546 nan 8.280 nan 0.000 0.549 144 K N 4.959 125.154 120.400 -0.343 0.000 2.535 144 K HA 0.423 4.743 4.320 0.000 0.000 0.251 144 K C -1.541 174.863 176.600 -0.327 0.000 0.942 144 K CA -0.672 55.504 56.287 -0.185 0.000 0.798 144 K CB 2.077 34.535 32.500 -0.070 0.000 1.267 144 K HN 0.705 nan 8.250 nan 0.000 0.434 145 T N 0.152 114.619 114.554 -0.146 0.000 2.907 145 T HA 0.450 4.801 4.350 0.000 0.000 0.290 145 T C -0.163 174.534 174.700 -0.005 0.000 1.066 145 T CA -0.225 61.816 62.100 -0.097 0.000 1.012 145 T CB 1.503 70.368 68.868 -0.004 0.000 1.184 145 T HN 0.721 nan 8.240 nan 0.000 0.522 146 T N -0.325 114.232 114.554 0.004 0.000 3.399 146 T HA 0.407 4.757 4.350 0.000 0.000 0.305 146 T C -0.554 174.165 174.700 0.033 0.000 0.983 146 T CA -0.259 61.861 62.100 0.032 0.000 0.967 146 T CB -0.146 68.738 68.868 0.027 0.000 1.186 146 T HN 0.320 nan 8.240 nan 0.000 0.504 147 V N 3.310 123.242 119.914 0.031 0.000 2.349 147 V HA 0.456 4.576 4.120 0.000 0.000 0.284 147 V C -2.494 173.622 176.094 0.036 0.000 1.014 147 V CA -2.049 60.269 62.300 0.030 0.000 0.826 147 V CB 1.420 33.258 31.823 0.024 0.000 1.009 147 V HN 0.258 nan 8.190 nan 0.000 0.431 148 P HA 0.095 nan 4.420 nan 0.000 0.262 148 P C 0.261 177.567 177.300 0.010 0.000 1.182 148 P CA 0.345 63.456 63.100 0.018 0.000 0.761 148 P CB 0.217 31.926 31.700 0.015 0.000 0.795 149 T N 0.833 115.387 114.554 0.000 0.000 2.904 149 T HA 0.364 4.715 4.350 0.000 0.000 0.290 149 T C 0.117 174.800 174.700 -0.027 0.000 1.018 149 T CA -0.799 61.295 62.100 -0.010 0.000 1.075 149 T CB 0.803 69.661 68.868 -0.018 0.000 0.986 149 T HN 0.150 nan 8.240 nan 0.000 0.523 150 K N 2.396 122.781 120.400 -0.025 0.000 2.098 150 K HA 0.463 4.783 4.320 0.000 0.000 0.257 150 K C -2.537 174.038 176.600 -0.042 0.000 0.999 150 K CA -2.055 54.214 56.287 -0.030 0.000 0.924 150 K CB 0.497 32.985 32.500 -0.019 0.000 1.028 150 K HN 0.448 nan 8.250 nan 0.000 0.466 151 P HA 0.053 nan 4.420 nan 0.000 0.276 151 P C -0.222 177.058 177.300 -0.034 0.000 1.230 151 P CA -0.197 62.872 63.100 -0.052 0.000 0.776 151 P CB 0.682 32.356 31.700 -0.043 0.000 0.888 152 K N 2.087 122.463 120.400 -0.039 0.000 2.089 152 K HA -0.150 4.170 4.320 0.000 0.000 0.210 152 K C 0.368 176.963 176.600 -0.008 0.000 1.048 152 K CA 1.496 57.767 56.287 -0.027 0.000 0.926 152 K CB -0.083 32.397 32.500 -0.034 0.000 0.714 152 K HN 0.450 nan 8.250 nan 0.000 0.448 153 K N 0.741 121.149 120.400 0.014 0.000 2.920 153 K HA 0.274 4.594 4.320 0.000 0.000 0.175 153 K C -2.846 173.811 176.600 0.095 0.000 1.099 153 K CA -1.575 54.739 56.287 0.046 0.000 0.939 153 K CB 1.570 34.119 32.500 0.082 0.000 1.148 153 K HN -0.089 nan 8.250 nan 0.000 0.613 154 P HA -0.085 nan 4.420 nan 0.000 0.263 154 P C -0.384 176.945 177.300 0.048 0.000 1.168 154 P CA 0.823 63.947 63.100 0.040 0.000 0.759 154 P CB 0.426 32.125 31.700 -0.002 0.000 0.782 155 H N 0.842 119.888 119.070 -0.040 0.000 2.731 155 H HA 0.197 4.753 4.556 0.000 0.000 0.368 155 H C -0.493 174.836 175.328 0.002 0.000 1.168 155 H CA -0.613 55.425 56.048 -0.016 0.000 1.181 155 H CB 1.993 31.732 29.762 -0.038 0.000 1.743 155 H HN 0.354 nan 8.280 nan 0.000 0.547 156 D N 2.709 123.185 120.400 0.127 0.000 2.365 156 D HA 0.007 4.648 4.640 0.000 0.000 0.237 156 D C 1.267 177.662 176.300 0.157 0.000 1.190 156 D CA -0.247 53.815 54.000 0.103 0.000 0.867 156 D CB 0.413 41.255 40.800 0.069 0.000 1.050 156 D HN 0.327 nan 8.370 nan 0.000 0.491 157 I N 2.564 123.204 120.570 0.117 0.000 2.099 157 I HA -0.276 3.894 4.170 0.000 0.000 0.239 157 I C 2.284 178.501 176.117 0.167 0.000 1.066 157 I CA 0.955 62.333 61.300 0.129 0.000 1.324 157 I CB -1.301 36.742 38.000 0.072 0.000 1.037 157 I HN 0.345 nan 8.210 nan 0.000 0.401 158 S N 1.006 116.774 115.700 0.114 0.000 2.359 158 S HA -0.237 4.233 4.470 0.000 0.000 0.223 158 S C 2.236 176.896 174.600 0.101 0.000 1.039 158 S CA 1.601 59.858 58.200 0.095 0.000 1.042 158 S CB -0.618 62.622 63.200 0.066 0.000 0.915 158 S HN 0.574 nan 8.310 nan 0.000 0.439 159 A N 1.432 124.315 122.820 0.104 0.000 1.870 159 A HA -0.246 4.074 4.320 0.000 0.000 0.219 159 A C 1.942 179.601 177.584 0.125 0.000 1.224 159 A CA 2.248 54.345 52.037 0.101 0.000 0.650 159 A CB -1.294 17.770 19.000 0.108 0.000 0.836 159 A HN 0.538 nan 8.150 nan 0.000 0.454 160 F N 0.512 120.496 119.950 0.058 0.000 2.202 160 F HA -0.147 4.381 4.527 0.000 0.000 0.301 160 F C 2.125 177.937 175.800 0.021 0.000 1.082 160 F CA 1.844 59.874 58.000 0.050 0.000 1.313 160 F CB -0.135 38.892 39.000 0.045 0.000 1.024 160 F HN 0.039 nan 8.300 nan 0.000 0.495 161 V N 0.859 120.872 119.914 0.165 0.000 2.261 161 V HA -0.302 3.818 4.120 0.000 0.000 0.246 161 V C 2.395 178.446 176.094 -0.073 0.000 1.047 161 V CA 2.239 64.570 62.300 0.053 0.000 1.015 161 V CB -0.749 31.136 31.823 0.103 0.000 0.642 161 V HN 0.256 nan 8.190 nan 0.000 0.446 162 K N 0.277 120.659 120.400 -0.030 0.000 1.978 162 K HA -0.213 4.107 4.320 0.000 0.000 0.214 162 K C 2.472 179.020 176.600 -0.087 0.000 1.049 162 K CA 1.841 58.108 56.287 -0.034 0.000 0.939 162 K CB -0.717 31.783 32.500 0.000 0.000 0.721 162 K HN 0.387 nan 8.250 nan 0.000 0.441 163 S N 0.743 116.377 115.700 -0.110 0.000 2.421 163 S HA -0.198 4.272 4.470 0.000 0.000 0.239 163 S C 0.718 175.174 174.600 -0.239 0.000 1.054 163 S CA 1.161 59.270 58.200 -0.152 0.000 1.035 163 S CB -0.278 62.831 63.200 -0.151 0.000 0.840 163 S HN 0.376 nan 8.310 nan 0.000 0.475 164 A N 0.599 123.203 122.820 -0.360 0.000 2.302 164 A HA 0.616 4.937 4.320 0.000 0.000 0.285 164 A C -0.288 177.156 177.584 -0.235 0.000 1.105 164 A CA -0.627 51.170 52.037 -0.400 0.000 0.816 164 A CB 0.251 18.868 19.000 -0.638 0.000 1.067 164 A HN 0.387 nan 8.150 nan 0.000 0.489 165 L N 1.975 123.075 121.223 -0.205 0.000 2.456 165 L HA 0.294 4.635 4.340 0.000 0.000 0.272 165 L C -1.776 174.952 176.870 -0.237 0.000 1.189 165 L CA -0.750 53.967 54.840 -0.205 0.000 0.846 165 L CB -0.183 41.777 42.059 -0.165 0.000 1.111 165 L HN 0.478 nan 8.230 nan 0.000 0.475 166 P HA 0.177 nan 4.420 nan 0.000 0.270 166 P C -1.491 175.624 177.300 -0.307 0.000 1.223 166 P CA 0.003 62.865 63.100 -0.397 0.000 0.785 166 P CB 0.480 31.708 31.700 -0.787 0.000 0.923 167 H N 0.451 119.326 119.070 -0.324 0.000 2.865 167 H HA 0.704 5.260 4.556 0.000 0.000 0.362 167 H C -1.988 173.202 175.328 -0.230 0.000 1.114 167 H CA -0.893 54.962 56.048 -0.321 0.000 1.208 167 H CB 0.900 30.564 29.762 -0.163 0.000 1.727 167 H HN 0.276 nan 8.280 nan 0.000 0.534 168 L N 3.985 124.616 121.223 -0.987 0.000 2.431 168 L HA 0.652 4.992 4.340 0.000 0.000 0.266 168 L C -1.169 175.380 176.870 -0.535 0.000 0.978 168 L CA -0.286 54.238 54.840 -0.527 0.000 0.822 168 L CB 2.165 44.167 42.059 -0.095 0.000 1.310 168 L HN 0.811 nan 8.230 nan 0.000 0.409 169 S N 3.357 118.917 115.700 -0.234 0.000 2.501 169 S HA 0.890 5.360 4.470 0.000 0.000 0.301 169 S C -0.700 173.934 174.600 0.057 0.000 1.096 169 S CA -0.535 57.574 58.200 -0.151 0.000 1.063 169 S CB 1.336 64.535 63.200 -0.002 0.000 1.042 169 S HN 0.685 nan 8.310 nan 0.000 0.494 170 F N -0.031 119.884 119.950 -0.059 0.000 2.645 170 F HA 0.855 5.382 4.527 0.000 0.000 0.310 170 F C -1.275 174.514 175.800 -0.019 0.000 1.102 170 F CA -1.399 56.590 58.000 -0.017 0.000 0.952 170 F CB 1.024 40.022 39.000 -0.002 0.000 1.326 170 F HN 0.600 nan 8.300 nan 0.000 0.456 171 V N 1.939 121.980 119.914 0.213 0.000 2.815 171 V HA 0.781 4.902 4.120 0.000 0.000 0.314 171 V C -1.421 174.814 176.094 0.235 0.000 1.064 171 V CA -0.846 61.521 62.300 0.112 0.000 0.952 171 V CB 2.184 34.038 31.823 0.051 0.000 1.020 171 V HN 0.807 nan 8.190 nan 0.000 0.439 172 V N 7.731 127.751 119.914 0.178 0.000 2.293 172 V HA 0.447 4.567 4.120 0.000 0.000 0.275 172 V C 0.085 176.258 176.094 0.133 0.000 1.021 172 V CA -0.213 62.196 62.300 0.181 0.000 0.815 172 V CB 0.752 32.692 31.823 0.195 0.000 1.025 172 V HN 0.705 nan 8.190 nan 0.000 0.448 173 L N 3.599 124.903 121.223 0.135 0.000 2.492 173 L HA 1.065 5.406 4.340 0.000 0.000 0.263 173 L C 0.781 177.743 176.870 0.154 0.000 1.062 173 L CA -0.390 54.583 54.840 0.221 0.000 0.817 173 L CB 1.427 43.652 42.059 0.277 0.000 1.441 173 L HN 0.765 nan 8.230 nan 0.000 0.493 174 G N -1.578 107.299 108.800 0.128 0.000 2.340 174 G HA2 -0.004 3.956 3.960 0.000 0.000 0.527 174 G HA3 -0.004 3.956 3.960 0.000 0.000 0.527 174 G C -1.464 173.393 174.900 -0.072 0.000 1.381 174 G CA -0.813 44.295 45.100 0.014 0.000 1.001 174 G HN 0.770 nan 8.290 nan 0.000 0.626 175 H N -0.703 118.299 119.070 -0.112 0.000 2.654 175 H HA 0.272 4.828 4.556 -0.000 0.000 0.376 175 H C 1.692 176.977 175.328 -0.072 0.000 1.503 175 H CA 0.762 56.736 56.048 -0.122 0.000 1.464 175 H CB 1.457 31.171 29.762 -0.080 0.000 1.565 175 H HN 0.541 nan 8.280 nan 0.000 0.614 176 V N 0.905 120.286 119.914 -0.888 0.000 2.427 176 V HA -0.153 3.968 4.120 0.000 0.000 0.248 176 V C 0.103 176.126 176.094 -0.118 0.000 1.051 176 V CA 2.161 64.194 62.300 -0.446 0.000 1.048 176 V CB -0.210 31.311 31.823 -0.504 0.000 0.666 176 V HN 0.620 nan 8.190 nan 0.000 0.456 177 D N -0.680 119.771 120.400 0.085 0.000 2.634 177 D HA 0.572 5.212 4.640 0.000 0.000 0.318 177 D C 0.396 176.760 176.300 0.107 0.000 1.226 177 D CA 0.633 54.689 54.000 0.094 0.000 0.899 177 D CB 1.173 42.028 40.800 0.092 0.000 1.025 177 D HN 0.385 nan 8.370 nan 0.000 0.501 178 A N -0.292 122.572 122.820 0.073 0.000 2.498 178 A HA 0.552 4.872 4.320 0.000 0.000 0.238 178 A C 1.447 179.046 177.584 0.024 0.000 1.225 178 A CA 0.442 52.513 52.037 0.057 0.000 0.978 178 A CB 0.555 19.602 19.000 0.078 0.000 1.142 178 A HN 0.396 nan 8.150 nan 0.000 0.552 179 G N 0.105 108.918 108.800 0.021 0.000 2.154 179 G HA2 -0.223 3.738 3.960 0.000 0.000 0.186 179 G HA3 -0.223 3.738 3.960 0.000 0.000 0.186 179 G C 0.858 175.774 174.900 0.026 0.000 1.000 179 G CA 0.567 45.679 45.100 0.020 0.000 0.664 179 G HN 0.369 nan 8.290 nan 0.000 0.513 180 K N 0.766 121.183 120.400 0.029 0.000 2.059 180 K HA -0.192 4.128 4.320 0.000 0.000 0.212 180 K C 2.805 179.427 176.600 0.036 0.000 1.050 180 K CA 2.323 58.634 56.287 0.040 0.000 0.927 180 K CB -0.227 32.301 32.500 0.047 0.000 0.714 180 K HN 0.615 nan 8.250 nan 0.000 0.447 181 S N -0.169 115.544 115.700 0.022 0.000 2.421 181 S HA -0.076 4.394 4.470 0.000 0.000 0.224 181 S C 2.130 176.728 174.600 -0.004 0.000 1.035 181 S CA 1.132 59.336 58.200 0.007 0.000 0.953 181 S CB -0.503 62.690 63.200 -0.012 0.000 0.810 181 S HN 0.378 nan 8.310 nan 0.000 0.497 182 T N 1.417 115.976 114.554 0.009 0.000 2.821 182 T HA 0.057 4.407 4.350 0.000 0.000 0.267 182 T C 0.974 175.689 174.700 0.024 0.000 1.046 182 T CA 0.505 62.618 62.100 0.022 0.000 1.139 182 T CB -0.877 68.041 68.868 0.084 0.000 0.871 182 T HN 0.303 nan 8.240 nan 0.000 0.454 186 R N 0.853 121.353 120.500 0.001 0.000 2.134 186 R HA -0.057 4.283 4.340 0.000 0.000 0.248 186 R C 2.321 178.667 176.300 0.076 0.000 1.143 186 R CA 2.336 58.451 56.100 0.024 0.000 0.957 186 R CB -1.098 29.203 30.300 0.002 0.000 0.867 186 R HN 0.408 nan 8.270 nan 0.000 0.441 187 L N 0.328 121.567 121.223 0.026 0.000 1.955 187 L HA -0.116 4.224 4.340 0.000 0.000 0.213 187 L C 2.288 179.119 176.870 -0.064 0.000 1.072 187 L CA 1.963 56.790 54.840 -0.022 0.000 0.755 187 L CB -0.892 41.120 42.059 -0.078 0.000 0.888 187 L HN 0.364 nan 8.230 nan 0.000 0.432 188 L N -1.982 119.194 121.223 -0.078 0.000 2.081 188 L HA -0.298 4.043 4.340 0.000 0.000 0.212 188 L C 2.513 179.379 176.870 -0.007 0.000 1.080 188 L CA 1.705 56.492 54.840 -0.087 0.000 0.754 188 L CB -0.906 41.138 42.059 -0.025 0.000 0.893 188 L HN 0.377 nan 8.230 nan 0.000 0.433 189 Y N 1.348 121.613 120.300 -0.059 0.000 2.128 189 Y HA -0.305 4.246 4.550 0.001 0.000 0.284 189 Y C 2.117 177.985 175.900 -0.052 0.000 1.154 189 Y CA 1.966 60.036 58.100 -0.050 0.000 1.149 189 Y CB -0.262 38.162 38.460 -0.059 0.000 0.976 189 Y HN 0.199 nan 8.280 nan 0.000 0.505 190 D N 0.130 120.519 120.400 -0.019 0.000 2.263 190 D HA -0.134 4.506 4.640 0.000 0.000 0.208 190 D C 1.626 177.838 176.300 -0.146 0.000 0.971 190 D CA 1.226 55.139 54.000 -0.145 0.000 0.867 190 D CB -0.225 40.561 40.800 -0.022 0.000 0.929 190 D HN 0.414 nan 8.370 nan 0.000 0.492 191 L N -0.248 120.934 121.223 -0.069 0.000 2.591 191 L HA 0.099 4.439 4.340 0.000 0.000 0.228 191 L C 0.031 176.860 176.870 -0.067 0.000 1.133 191 L CA -0.096 54.732 54.840 -0.020 0.000 0.880 191 L CB -0.233 41.766 42.059 -0.100 0.000 1.033 191 L HN -0.063 nan 8.230 nan 0.000 0.450 192 N N -0.485 118.108 118.700 -0.179 0.000 2.735 192 N HA -0.241 4.499 4.740 0.000 0.000 0.248 192 N C 0.593 176.063 175.510 -0.066 0.000 1.083 192 N CA 0.729 53.675 53.050 -0.174 0.000 0.703 192 N CB -1.227 37.178 38.487 -0.135 0.000 1.005 192 N HN 0.364 nan 8.380 nan 0.000 0.550 193 I N -1.770 118.778 120.570 -0.037 0.000 3.708 193 I HA 0.070 4.240 4.170 0.000 0.000 0.302 193 I C 0.227 176.375 176.117 0.052 0.000 1.255 193 I CA 0.374 61.686 61.300 0.020 0.000 1.362 193 I CB 0.511 38.527 38.000 0.026 0.000 1.100 193 I HN -0.094 nan 8.210 nan 0.000 0.434 194 V N 0.867 120.820 119.914 0.065 0.000 2.628 194 V HA 0.242 4.362 4.120 0.000 0.000 0.306 194 V C -0.259 175.951 176.094 0.192 0.000 1.045 194 V CA -0.830 61.550 62.300 0.134 0.000 0.905 194 V CB 1.815 33.732 31.823 0.156 0.000 0.997 194 V HN 0.164 nan 8.190 nan 0.000 0.436 195 N N 1.547 120.352 118.700 0.175 0.000 2.399 195 N HA 0.093 4.833 4.740 0.000 0.000 0.250 195 N C 0.992 176.651 175.510 0.249 0.000 1.272 195 N CA 0.066 53.221 53.050 0.174 0.000 0.928 195 N CB 0.712 39.270 38.487 0.120 0.000 1.158 195 N HN 0.773 nan 8.380 nan 0.000 0.463 196 Q N 0.126 120.071 119.800 0.241 0.000 2.291 196 Q HA -0.126 4.214 4.340 0.000 0.000 0.205 196 Q C 0.993 176.990 176.000 -0.004 0.000 0.970 196 Q CA 1.453 57.348 55.803 0.153 0.000 0.876 196 Q CB 0.070 28.893 28.738 0.142 0.000 0.935 196 Q HN 0.777 nan 8.270 nan 0.000 0.455 197 S N -1.417 114.303 115.700 0.034 0.000 2.475 197 S HA -0.003 4.467 4.470 0.000 0.000 0.224 197 S C 1.666 176.275 174.600 0.015 0.000 1.042 197 S CA 0.000 58.207 58.200 0.012 0.000 0.935 197 S CB -0.059 63.162 63.200 0.035 0.000 0.801 197 S HN 0.351 nan 8.310 nan 0.000 0.509 198 Q N 0.394 120.227 119.800 0.055 0.000 2.197 198 Q HA -0.057 4.284 4.340 0.000 0.000 0.207 198 Q C 1.981 177.954 176.000 -0.046 0.000 0.984 198 Q CA 1.543 57.383 55.803 0.063 0.000 0.869 198 Q CB -0.365 28.449 28.738 0.128 0.000 0.906 198 Q HN 0.509 nan 8.270 nan 0.000 0.426 199 L N -0.024 121.153 121.223 -0.077 0.000 2.209 199 L HA -0.045 4.295 4.340 0.000 0.000 0.207 199 L C 2.185 178.950 176.870 -0.175 0.000 1.094 199 L CA 1.350 56.089 54.840 -0.170 0.000 0.790 199 L CB -0.094 41.771 42.059 -0.324 0.000 0.932 199 L HN -0.030 nan 8.230 nan 0.000 0.447 200 R N -0.725 119.692 120.500 -0.137 0.000 2.115 200 R HA -0.087 4.253 4.340 0.000 0.000 0.226 200 R C 2.132 178.388 176.300 -0.073 0.000 1.100 200 R CA 0.912 56.949 56.100 -0.105 0.000 0.980 200 R CB 0.075 30.329 30.300 -0.077 0.000 0.875 200 R HN 0.343 nan 8.270 nan 0.000 0.445 201 K N 0.538 120.890 120.400 -0.079 0.000 1.985 201 K HA -0.146 4.174 4.320 0.000 0.000 0.210 201 K C 2.072 178.572 176.600 -0.167 0.000 1.047 201 K CA 1.276 57.506 56.287 -0.095 0.000 0.932 201 K CB -0.337 32.113 32.500 -0.084 0.000 0.716 201 K HN 0.169 nan 8.250 nan 0.000 0.439 202 L N 1.354 122.426 121.223 -0.251 0.000 2.270 202 L HA -0.230 4.110 4.340 0.000 0.000 0.217 202 L C 0.777 177.579 176.870 -0.114 0.000 1.107 202 L CA 1.147 55.834 54.840 -0.256 0.000 0.772 202 L CB -0.260 41.646 42.059 -0.256 0.000 0.902 202 L HN 0.274 nan 8.230 nan 0.000 0.439 203 Q N 0.913 120.681 119.800 -0.053 0.000 2.681 203 Q HA 0.162 4.502 4.340 0.000 0.000 0.222 203 Q C -0.132 175.899 176.000 0.052 0.000 1.258 203 Q CA -0.165 55.679 55.803 0.069 0.000 1.014 203 Q CB 0.338 29.161 28.738 0.142 0.000 1.384 203 Q HN 0.196 nan 8.270 nan 0.000 0.570 218 W N 1.487 122.804 121.300 0.028 0.000 2.421 218 W HA 0.111 4.771 4.660 -0.000 0.000 0.270 218 W C 0.532 177.066 176.519 0.026 0.000 1.233 218 W CA 0.766 58.126 57.345 0.025 0.000 1.226 218 W CB -0.677 28.797 29.460 0.023 0.000 1.121 218 W HN 0.323 nan 8.180 nan 0.000 0.579 222 Q N 0.188 120.059 119.800 0.118 0.000 2.311 222 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 222 Q C 1.565 177.632 176.000 0.110 0.000 0.954 222 Q CA 1.876 57.754 55.803 0.125 0.000 0.885 222 Q CB 0.089 28.986 28.738 0.266 0.000 0.963 222 Q HN 0.360 nan 8.270 nan 0.000 0.471 223 T N -2.447 112.173 114.554 0.110 0.000 3.105 223 T HA 0.254 4.604 4.350 0.000 0.000 0.253 223 T C 0.156 174.914 174.700 0.096 0.000 1.047 223 T CA -0.504 61.658 62.100 0.103 0.000 0.944 223 T CB 0.098 69.032 68.868 0.110 0.000 1.016 223 T HN -0.068 nan 8.240 nan 0.000 0.544 224 N N 2.348 121.097 118.700 0.080 0.000 2.362 224 N HA 0.376 5.117 4.740 0.000 0.000 0.298 224 N C -0.615 174.928 175.510 0.054 0.000 1.048 224 N CA -0.487 52.607 53.050 0.074 0.000 0.858 224 N CB 1.777 40.305 38.487 0.069 0.000 1.218 224 N HN 0.335 nan 8.380 nan 0.000 0.488 225 E N 0.878 121.110 120.200 0.053 0.000 2.319 225 E HA 0.144 4.494 4.350 0.000 0.000 0.268 225 E C -0.400 176.218 176.600 0.031 0.000 1.050 225 E CA -0.419 56.003 56.400 0.037 0.000 0.878 225 E CB 0.770 30.491 29.700 0.036 0.000 1.066 225 E HN 0.356 nan 8.360 nan 0.000 0.406 226 E N 1.915 122.127 120.200 0.020 0.000 1.944 226 E HA 0.062 4.412 4.350 0.000 0.000 0.272 226 E C 0.191 176.803 176.600 0.020 0.000 1.195 226 E CA -0.077 56.332 56.400 0.016 0.000 0.926 226 E CB -0.195 29.508 29.700 0.006 0.000 1.051 226 E HN 0.255 nan 8.360 nan 0.000 0.404 227 R N 1.264 121.780 120.500 0.026 0.000 2.553 227 R HA 0.377 4.717 4.340 0.000 0.000 0.263 227 R C -0.149 176.165 176.300 0.023 0.000 1.066 227 R CA -0.879 55.237 56.100 0.027 0.000 1.135 227 R CB 0.669 30.990 30.300 0.035 0.000 1.148 227 R HN 0.278 nan 8.270 nan 0.000 0.558 228 E N 1.898 122.111 120.200 0.022 0.000 1.856 228 E HA 0.047 4.398 4.350 0.000 0.000 0.263 228 E C -0.546 176.069 176.600 0.024 0.000 1.137 228 E CA -0.688 55.724 56.400 0.019 0.000 1.007 228 E CB 0.291 30.001 29.700 0.015 0.000 1.117 228 E HN 0.288 nan 8.360 nan 0.000 0.438 229 R N 2.204 122.720 120.500 0.027 0.000 2.478 229 R HA -0.039 4.301 4.340 0.000 0.000 0.281 229 R C 0.613 176.931 176.300 0.031 0.000 0.939 229 R CA 0.537 56.657 56.100 0.033 0.000 1.120 229 R CB -0.567 29.752 30.300 0.032 0.000 0.885 229 R HN 0.542 nan 8.270 nan 0.000 0.415 230 G N 1.310 110.131 108.800 0.036 0.000 2.484 230 G HA2 0.103 4.063 3.960 0.000 0.000 0.235 230 G HA3 0.103 4.063 3.960 0.000 0.000 0.235 230 G C 1.209 176.128 174.900 0.032 0.000 1.282 230 G CA -0.109 45.012 45.100 0.035 0.000 0.857 230 G HN 0.486 nan 8.290 nan 0.000 0.571 231 V N 2.133 122.065 119.914 0.029 0.000 2.238 231 V HA -0.195 3.925 4.120 0.000 0.000 0.253 231 V C 1.953 178.064 176.094 0.029 0.000 1.050 231 V CA 2.937 65.253 62.300 0.027 0.000 1.045 231 V CB -1.002 30.836 31.823 0.026 0.000 0.670 231 V HN 1.106 nan 8.190 nan 0.000 0.469 232 T N -0.022 114.551 114.554 0.032 0.000 2.817 232 T HA 0.585 4.935 4.350 0.000 0.000 0.293 232 T C -0.605 174.119 174.700 0.039 0.000 0.964 232 T CA -0.514 61.607 62.100 0.035 0.000 1.085 232 T CB 1.172 70.062 68.868 0.037 0.000 0.921 232 T HN 0.376 nan 8.240 nan 0.000 0.502 233 V N 3.742 123.681 119.914 0.041 0.000 2.439 233 V HA 0.289 4.410 4.120 0.000 0.000 0.282 233 V C 1.081 177.204 176.094 0.047 0.000 1.039 233 V CA -0.273 62.054 62.300 0.044 0.000 0.913 233 V CB 1.372 33.221 31.823 0.043 0.000 0.983 233 V HN 1.127 nan 8.190 nan 0.000 0.460 234 S N 3.814 119.542 115.700 0.047 0.000 2.444 234 S HA 0.385 4.856 4.470 0.000 0.000 0.223 234 S C 0.474 175.102 174.600 0.046 0.000 1.054 234 S CA 0.409 58.636 58.200 0.045 0.000 0.947 234 S CB 0.178 63.400 63.200 0.036 0.000 0.850 234 S HN 0.728 nan 8.310 nan 0.000 0.527 235 I N -1.672 118.929 120.570 0.051 0.000 2.969 235 I HA 0.604 4.774 4.170 0.000 0.000 0.307 235 I C -1.431 174.714 176.117 0.048 0.000 1.149 235 I CA -1.107 60.222 61.300 0.049 0.000 1.008 235 I CB 1.900 39.935 38.000 0.058 0.000 1.232 235 I HN -0.030 nan 8.210 nan 0.000 0.435 236 C N 2.611 121.927 119.300 0.026 0.000 2.350 236 C HA 0.781 5.241 4.460 0.000 0.000 0.348 236 C C 0.653 175.619 174.990 -0.040 0.000 1.260 236 C CA -0.074 58.952 59.018 0.013 0.000 1.966 236 C CB 0.867 28.617 27.740 0.017 0.000 2.380 236 C HN 0.870 nan 8.230 nan 0.000 0.535 237 T N 0.339 114.857 114.554 -0.060 0.000 2.887 237 T HA 0.725 5.076 4.350 0.000 0.000 0.288 237 T C -0.701 173.889 174.700 -0.183 0.000 1.021 237 T CA -0.431 61.536 62.100 -0.223 0.000 1.000 237 T CB 1.426 70.094 68.868 -0.334 0.000 1.034 237 T HN 0.558 nan 8.240 nan 0.000 0.467 238 S N 2.084 117.618 115.700 -0.277 0.000 2.605 238 S HA 0.449 4.920 4.470 0.000 0.000 0.308 238 S C -0.793 173.700 174.600 -0.177 0.000 1.113 238 S CA -0.882 57.255 58.200 -0.104 0.000 1.049 238 S CB 0.536 63.740 63.200 0.006 0.000 1.001 238 S HN 0.734 nan 8.310 nan 0.000 0.480 239 H N 2.485 121.579 119.070 0.041 0.000 2.472 239 H HA 0.676 5.232 4.556 0.000 0.000 0.335 239 H C -0.460 174.987 175.328 0.199 0.000 1.136 239 H CA -0.376 55.689 56.048 0.029 0.000 1.264 239 H CB 1.412 31.178 29.762 0.006 0.000 1.486 239 H HN 0.715 nan 8.280 nan 0.000 0.517 240 F N -0.943 119.138 119.950 0.218 0.000 2.831 240 F HA 0.604 5.132 4.527 0.001 0.000 0.318 240 F C -1.316 174.650 175.800 0.278 0.000 1.174 240 F CA -0.841 57.283 58.000 0.207 0.000 0.918 240 F CB 1.899 40.992 39.000 0.155 0.000 1.364 240 F HN 0.430 nan 8.300 nan 0.000 0.475 241 S N -0.169 115.917 115.700 0.645 0.000 2.550 241 S HA 0.740 5.210 4.470 0.000 0.000 0.270 241 S C -0.932 173.950 174.600 0.470 0.000 1.145 241 S CA 0.027 58.480 58.200 0.423 0.000 0.852 241 S CB 1.826 65.171 63.200 0.242 0.000 1.119 241 S HN 1.243 nan 8.310 nan 0.000 0.465 242 T N -0.346 114.445 114.554 0.396 0.000 2.773 242 T HA 0.453 4.803 4.350 0.000 0.000 0.278 242 T C 1.184 176.058 174.700 0.290 0.000 1.011 242 T CA -0.407 61.910 62.100 0.362 0.000 1.014 242 T CB 0.624 69.698 68.868 0.344 0.000 1.293 242 T HN 0.840 nan 8.240 nan 0.000 0.554 243 H N 0.273 119.456 119.070 0.190 0.000 2.524 243 H HA 0.194 4.750 4.556 0.000 0.000 0.282 243 H C 1.418 176.828 175.328 0.138 0.000 1.016 243 H CA 0.688 56.821 56.048 0.141 0.000 1.270 243 H CB -0.051 29.786 29.762 0.124 0.000 1.394 243 H HN 0.614 nan 8.280 nan 0.000 0.568 244 R N 0.277 120.638 120.500 -0.232 0.000 2.225 244 R HA 0.510 4.850 4.340 0.000 0.000 0.194 244 R C 0.418 176.665 176.300 -0.089 0.000 0.957 244 R CA 0.632 56.642 56.100 -0.150 0.000 1.042 244 R CB 0.865 31.137 30.300 -0.047 0.000 1.004 244 R HN 0.293 nan 8.270 nan 0.000 0.509 245 A N 0.618 123.390 122.820 -0.081 0.000 2.612 245 A HA 0.489 4.809 4.320 0.000 0.000 0.293 245 A C -1.571 175.775 177.584 -0.398 0.000 1.075 245 A CA -0.879 50.949 52.037 -0.348 0.000 0.680 245 A CB 1.392 20.081 19.000 -0.518 0.000 1.279 245 A HN 0.004 nan 8.150 nan 0.000 0.411 246 N N -0.104 118.250 118.700 -0.577 0.000 2.417 246 N HA 0.799 5.539 4.740 0.000 0.000 0.300 246 N C -1.604 173.414 175.510 -0.820 0.000 1.102 246 N CA 0.205 53.005 53.050 -0.416 0.000 0.886 246 N CB 1.367 39.803 38.487 -0.084 0.000 1.203 246 N HN 0.471 nan 8.380 nan 0.000 0.496 247 F N -0.605 119.133 119.950 -0.353 0.000 2.629 247 F HA 0.459 4.986 4.527 0.001 0.000 0.316 247 F C 0.112 175.579 175.800 -0.556 0.000 1.081 247 F CA -0.542 57.086 58.000 -0.620 0.000 0.954 247 F CB 2.171 40.535 39.000 -1.059 0.000 1.337 247 F HN 0.101 nan 8.300 nan 0.000 0.474 248 T N 3.331 117.635 114.554 -0.416 0.000 3.186 248 T HA 0.433 4.783 4.350 0.000 0.000 0.320 248 T C -0.710 173.542 174.700 -0.747 0.000 0.955 248 T CA -0.501 61.241 62.100 -0.596 0.000 1.030 248 T CB 0.571 69.044 68.868 -0.657 0.000 1.013 248 T HN 0.244 nan 8.240 nan 0.000 0.454 249 I N 3.603 123.769 120.570 -0.674 0.000 2.556 249 I HA 0.356 4.527 4.170 0.000 0.000 0.284 249 I C 0.732 176.532 176.117 -0.529 0.000 1.114 249 I CA -0.550 60.310 61.300 -0.733 0.000 1.418 249 I CB 0.556 38.341 38.000 -0.359 0.000 1.394 249 I HN 0.377 nan 8.210 nan 0.000 0.552 250 V N 4.355 124.008 119.914 -0.436 0.000 2.628 250 V HA 0.774 4.894 4.120 0.000 0.000 0.306 250 V C -1.121 174.897 176.094 -0.128 0.000 1.045 250 V CA -0.252 61.902 62.300 -0.244 0.000 0.905 250 V CB 2.218 33.950 31.823 -0.150 0.000 0.997 250 V HN 0.868 nan 8.190 nan 0.000 0.436 251 D N 2.979 123.337 120.400 -0.071 0.000 2.717 251 D HA 0.736 5.377 4.640 0.000 0.000 0.223 251 D C -0.329 175.971 176.300 0.000 0.000 1.240 251 D CA 0.276 54.262 54.000 -0.024 0.000 0.801 251 D CB 2.331 43.126 40.800 -0.009 0.000 1.556 251 D HN 1.102 nan 8.370 nan 0.000 0.462 252 A N 2.149 124.976 122.820 0.013 0.000 2.272 252 A HA 0.763 5.083 4.320 0.000 0.000 0.275 252 A C -2.356 175.257 177.584 0.048 0.000 1.096 252 A CA -0.767 51.288 52.037 0.029 0.000 0.822 252 A CB 0.138 19.153 19.000 0.025 0.000 1.088 252 A HN 0.477 nan 8.150 nan 0.000 0.495 253 P HA 0.631 nan 4.420 nan 0.000 0.286 253 P C 0.348 177.700 177.300 0.086 0.000 1.292 253 P CA 0.797 63.935 63.100 0.064 0.000 0.842 253 P CB 1.065 32.797 31.700 0.054 0.000 1.207 254 G N -1.241 107.603 108.800 0.072 0.000 2.698 254 G HA2 -0.173 3.788 3.960 0.000 0.000 0.225 254 G HA3 -0.173 3.788 3.960 0.000 0.000 0.225 254 G C -0.858 174.115 174.900 0.122 0.000 1.345 254 G CA -0.666 44.476 45.100 0.070 0.000 0.871 254 G HN 0.756 nan 8.290 nan 0.000 0.540 255 H N 0.508 119.658 119.070 0.133 0.000 3.140 255 H HA 0.145 4.701 4.556 0.000 0.000 0.316 255 H C 1.629 177.057 175.328 0.166 0.000 0.986 255 H CA 0.075 56.200 56.048 0.129 0.000 1.397 255 H CB 0.652 30.479 29.762 0.108 0.000 1.377 255 H HN 0.426 nan 8.280 nan 0.000 0.585 256 R N 2.478 123.134 120.500 0.260 0.000 2.246 256 R HA -0.085 4.256 4.340 0.000 0.000 0.199 256 R C 0.999 177.401 176.300 0.169 0.000 0.984 256 R CA 0.810 57.014 56.100 0.175 0.000 1.015 256 R CB -0.103 30.274 30.300 0.127 0.000 0.930 256 R HN 0.822 nan 8.270 nan 0.000 0.475 257 D N -1.443 119.044 120.400 0.145 0.000 2.347 257 D HA -0.159 4.481 4.640 0.000 0.000 0.215 257 D C 0.361 176.770 176.300 0.182 0.000 0.976 257 D CA -0.084 53.971 54.000 0.092 0.000 0.884 257 D CB -0.345 40.421 40.800 -0.056 0.000 0.915 257 D HN 0.132 nan 8.370 nan 0.000 0.526 258 F N 1.806 121.778 119.950 0.038 0.000 2.405 258 F HA 0.104 4.631 4.527 0.001 0.000 0.358 258 F C 1.407 177.214 175.800 0.011 0.000 1.151 258 F CA -0.893 57.133 58.000 0.043 0.000 1.161 258 F CB 1.066 40.144 39.000 0.131 0.000 1.245 258 F HN -0.340 nan 8.300 nan 0.000 0.545 259 V N 7.830 127.659 119.914 -0.140 0.000 2.277 259 V HA -0.292 3.828 4.120 0.000 0.000 0.253 259 V C -0.752 175.034 176.094 -0.513 0.000 1.067 259 V CA 2.243 64.374 62.300 -0.282 0.000 1.047 259 V CB -1.372 30.317 31.823 -0.224 0.000 0.649 259 V HN 0.648 nan 8.190 nan 0.000 0.447 260 P HA -0.136 nan 4.420 nan 0.000 0.217 260 P C 1.255 178.312 177.300 -0.406 0.000 1.148 260 P CA 1.510 64.184 63.100 -0.711 0.000 0.834 260 P CB -0.176 31.077 31.700 -0.746 0.000 0.783 261 N N -0.667 117.815 118.700 -0.362 0.000 2.216 261 N HA -0.061 4.679 4.740 0.000 0.000 0.183 261 N C 1.735 177.172 175.510 -0.121 0.000 1.017 261 N CA 1.356 54.335 53.050 -0.118 0.000 0.861 261 N CB -0.853 37.658 38.487 0.041 0.000 0.986 261 N HN 0.073 nan 8.380 nan 0.000 0.428 262 A N 1.868 124.578 122.820 -0.183 0.000 1.933 262 A HA -0.030 4.291 4.320 0.000 0.000 0.218 262 A C 1.520 178.977 177.584 -0.211 0.000 1.175 262 A CA 0.505 52.401 52.037 -0.235 0.000 0.628 262 A CB -0.547 18.199 19.000 -0.423 0.000 0.814 262 A HN 0.153 nan 8.150 nan 0.000 0.444 266 I N 2.873 123.417 120.570 -0.043 0.000 2.194 266 I HA -0.213 3.958 4.170 0.000 0.000 0.246 266 I C 3.114 179.225 176.117 -0.010 0.000 1.093 266 I CA 2.214 63.496 61.300 -0.030 0.000 1.355 266 I CB -0.208 37.754 38.000 -0.063 0.000 1.046 266 I HN 0.384 nan 8.210 nan 0.000 0.413 267 S N 0.214 115.904 115.700 -0.016 0.000 2.399 267 S HA -0.187 4.283 4.470 0.000 0.000 0.231 267 S C 1.854 176.451 174.600 -0.004 0.000 1.022 267 S CA 0.876 59.069 58.200 -0.013 0.000 0.983 267 S CB -0.215 62.977 63.200 -0.012 0.000 0.803 267 S HN 0.423 nan 8.310 nan 0.000 0.480 268 Q N 0.978 120.793 119.800 0.025 0.000 2.356 268 Q HA 0.507 4.848 4.340 0.000 0.000 0.205 268 Q C 0.484 176.579 176.000 0.159 0.000 0.901 268 Q CA 0.493 56.334 55.803 0.063 0.000 0.938 268 Q CB 0.153 28.958 28.738 0.112 0.000 1.081 268 Q HN 0.707 nan 8.270 nan 0.000 0.517 269 A N 1.123 124.008 122.820 0.108 0.000 2.301 269 A HA 0.386 4.707 4.320 0.000 0.000 0.312 269 A C -0.218 177.431 177.584 0.109 0.000 1.182 269 A CA -0.638 51.469 52.037 0.117 0.000 0.826 269 A CB 0.630 19.672 19.000 0.070 0.000 1.134 269 A HN -0.040 nan 8.150 nan 0.000 0.501 273 I N 2.968 123.543 120.570 0.008 0.000 2.312 273 I HA 0.301 4.472 4.170 0.000 0.000 0.290 273 I C -0.280 175.815 176.117 -0.036 0.000 1.008 273 I CA -0.499 60.756 61.300 -0.075 0.000 1.226 273 I CB 1.374 39.305 38.000 -0.116 0.000 1.371 273 I HN 0.604 nan 8.210 nan 0.000 0.468 274 L N 7.381 128.550 121.223 -0.090 0.000 2.257 274 L HA 0.337 4.677 4.340 0.000 0.000 0.290 274 L C -0.579 176.254 176.870 -0.062 0.000 1.044 274 L CA -0.202 54.602 54.840 -0.061 0.000 0.810 274 L CB 1.229 43.222 42.059 -0.110 0.000 1.193 274 L HN 0.709 nan 8.230 nan 0.000 0.425 275 C N 6.576 125.868 119.300 -0.014 0.000 2.281 275 C HA 0.545 5.005 4.460 0.000 0.000 0.336 275 C C 0.176 175.164 174.990 -0.003 0.000 1.217 275 C CA -0.400 58.612 59.018 -0.010 0.000 1.730 275 C CB 0.003 27.752 27.740 0.016 0.000 2.338 275 C HN 0.609 nan 8.230 nan 0.000 0.521 276 V N 6.430 126.326 119.914 -0.030 0.000 2.459 276 V HA 0.336 4.456 4.120 0.000 0.000 0.295 276 V C -0.034 176.023 176.094 -0.062 0.000 1.029 276 V CA -0.391 61.890 62.300 -0.032 0.000 0.874 276 V CB 1.731 33.493 31.823 -0.101 0.000 0.985 276 V HN 0.792 nan 8.190 nan 0.000 0.438 277 D N 2.638 123.030 120.400 -0.013 0.000 2.338 277 D HA 0.128 4.768 4.640 0.000 0.000 0.255 277 D C 0.680 176.917 176.300 -0.105 0.000 1.237 277 D CA -0.053 53.927 54.000 -0.032 0.000 0.883 277 D CB 1.315 42.130 40.800 0.024 0.000 1.087 277 D HN 0.608 nan 8.370 nan 0.000 0.485 278 C N 2.411 121.616 119.300 -0.158 0.000 2.594 278 C HA 0.079 4.540 4.460 0.000 0.000 0.265 278 C C 1.115 176.029 174.990 -0.127 0.000 1.351 278 C CA -0.212 58.680 59.018 -0.210 0.000 1.744 278 C CB -1.103 26.518 27.740 -0.199 0.000 1.890 278 C HN 0.543 nan 8.230 nan 0.000 0.551 279 S N 1.655 117.304 115.700 -0.085 0.000 2.563 279 S HA 0.203 4.673 4.470 0.000 0.000 0.269 279 S C 0.684 175.272 174.600 -0.021 0.000 1.364 279 S CA 0.208 58.373 58.200 -0.058 0.000 1.010 279 S CB 0.322 63.489 63.200 -0.054 0.000 0.877 279 S HN 0.691 nan 8.310 nan 0.000 0.549 288 D N 5.605 125.485 120.400 -0.867 0.000 2.479 288 D HA 0.222 4.862 4.640 0.000 0.000 0.218 288 D C -0.348 175.307 176.300 -1.074 0.000 1.131 288 D CA -0.141 53.411 54.000 -0.746 0.000 0.916 288 D CB 0.983 41.505 40.800 -0.462 0.000 1.022 288 D HN 0.402 nan 8.370 nan 0.000 0.515 289 L N 4.685 125.396 121.223 -0.854 0.000 2.678 289 L HA 0.053 4.393 4.340 0.000 0.000 0.276 289 L C 0.372 176.973 176.870 -0.448 0.000 1.142 289 L CA 0.122 54.600 54.840 -0.604 0.000 0.961 289 L CB -0.624 41.218 42.059 -0.361 0.000 1.291 289 L HN 0.296 nan 8.230 nan 0.000 0.476 290 D N 2.309 122.463 120.400 -0.409 0.000 2.487 290 D HA 0.270 4.910 4.640 0.000 0.000 0.262 290 D C 0.979 177.160 176.300 -0.199 0.000 1.130 290 D CA -0.046 53.772 54.000 -0.304 0.000 1.038 290 D CB 0.810 41.401 40.800 -0.349 0.000 1.142 290 D HN 0.388 nan 8.370 nan 0.000 0.575 291 G N -0.128 108.595 108.800 -0.128 0.000 2.514 291 G HA2 -0.356 3.604 3.960 0.000 0.000 0.217 291 G HA3 -0.356 3.604 3.960 0.000 0.000 0.217 291 G C 1.332 176.195 174.900 -0.061 0.000 1.198 291 G CA 1.597 46.649 45.100 -0.079 0.000 0.780 291 G HN 0.734 nan 8.290 nan 0.000 0.565 292 Q N -0.889 118.892 119.800 -0.032 0.000 2.408 292 Q HA 0.099 4.439 4.340 0.000 0.000 0.205 292 Q C 2.135 177.997 176.000 -0.230 0.000 0.919 292 Q CA 1.203 56.940 55.803 -0.111 0.000 0.932 292 Q CB -0.268 28.377 28.738 -0.155 0.000 1.058 292 Q HN 0.313 nan 8.270 nan 0.000 0.517 293 T N 1.575 116.055 114.554 -0.122 0.000 2.643 293 T HA -0.107 4.244 4.350 0.000 0.000 0.264 293 T C 1.557 176.232 174.700 -0.042 0.000 1.045 293 T CA 1.631 63.671 62.100 -0.100 0.000 1.155 293 T CB -0.050 68.789 68.868 -0.049 0.000 0.863 293 T HN 0.312 nan 8.240 nan 0.000 0.420 294 K N 0.494 120.840 120.400 -0.090 0.000 2.063 294 K HA -0.172 4.148 4.320 0.000 0.000 0.208 294 K C 2.383 179.024 176.600 0.069 0.000 1.048 294 K CA 1.499 57.755 56.287 -0.051 0.000 0.928 294 K CB -0.187 32.158 32.500 -0.259 0.000 0.713 294 K HN 0.243 nan 8.250 nan 0.000 0.442 295 E N 0.803 121.017 120.200 0.024 0.000 2.065 295 E HA -0.164 4.186 4.350 0.000 0.000 0.201 295 E C 0.450 177.137 176.600 0.146 0.000 1.016 295 E CA 1.496 57.932 56.400 0.060 0.000 0.818 295 E CB -0.159 29.596 29.700 0.092 0.000 0.749 295 E HN 0.354 nan 8.360 nan 0.000 0.453 299 L N 0.607 121.804 121.223 -0.044 0.000 2.083 299 L HA -0.084 4.256 4.340 0.000 0.000 0.209 299 L C 2.563 179.414 176.870 -0.031 0.000 1.083 299 L CA 1.520 56.334 54.840 -0.043 0.000 0.752 299 L CB -0.698 41.311 42.059 -0.083 0.000 0.899 299 L HN 0.446 nan 8.230 nan 0.000 0.433 300 A N 0.346 123.178 122.820 0.019 0.000 1.865 300 A HA -0.252 4.069 4.320 0.000 0.000 0.217 300 A C 2.543 180.112 177.584 -0.024 0.000 1.191 300 A CA 2.415 54.486 52.037 0.057 0.000 0.623 300 A CB -0.750 18.371 19.000 0.201 0.000 0.826 300 A HN 0.524 nan 8.150 nan 0.000 0.444 301 S N -1.219 114.403 115.700 -0.129 0.000 2.425 301 S HA -0.047 4.424 4.470 0.000 0.000 0.225 301 S C 2.000 176.440 174.600 -0.266 0.000 1.024 301 S CA 1.231 59.170 58.200 -0.436 0.000 0.951 301 S CB -0.541 62.097 63.200 -0.938 0.000 0.796 301 S HN 0.401 nan 8.310 nan 0.000 0.498 302 S N 2.222 117.843 115.700 -0.131 0.000 2.374 302 S HA 0.078 4.548 4.470 0.000 0.000 0.227 302 S C 1.597 176.165 174.600 -0.054 0.000 1.037 302 S CA 1.392 59.572 58.200 -0.032 0.000 1.024 302 S CB -0.535 62.715 63.200 0.085 0.000 0.861 302 S HN 0.478 nan 8.310 nan 0.000 0.456 303 L N 0.191 121.374 121.223 -0.068 0.000 2.599 303 L HA 0.195 4.535 4.340 0.000 0.000 0.230 303 L C 1.615 178.428 176.870 -0.094 0.000 1.141 303 L CA 0.480 55.285 54.840 -0.059 0.000 0.877 303 L CB -0.057 41.976 42.059 -0.043 0.000 1.009 303 L HN 0.554 nan 8.230 nan 0.000 0.447 304 G N 0.007 108.701 108.800 -0.176 0.000 2.192 304 G HA2 -0.192 3.768 3.960 0.000 0.000 0.193 304 G HA3 -0.192 3.768 3.960 0.000 0.000 0.193 304 G C 0.177 174.815 174.900 -0.436 0.000 0.999 304 G CA -0.666 44.279 45.100 -0.258 0.000 0.659 304 G HN 0.155 nan 8.290 nan 0.000 0.503 305 I N 1.896 122.283 120.570 -0.305 0.000 2.396 305 I HA 0.304 4.474 4.170 0.000 0.000 0.289 305 I C 1.382 177.380 176.117 -0.198 0.000 1.056 305 I CA -0.578 60.624 61.300 -0.162 0.000 1.365 305 I CB 0.740 38.754 38.000 0.023 0.000 1.407 305 I HN 0.113 nan 8.210 nan 0.000 0.509 306 H N 4.351 123.522 119.070 0.167 0.000 2.681 306 H HA 0.248 4.804 4.556 0.001 0.000 0.268 306 H C 0.071 175.576 175.328 0.294 0.000 0.967 306 H CA 0.183 56.358 56.048 0.212 0.000 1.233 306 H CB 0.573 30.434 29.762 0.164 0.000 1.445 306 H HN 0.526 nan 8.280 nan 0.000 0.494 307 N N 1.538 120.413 118.700 0.292 0.000 2.421 307 N HA 0.348 5.089 4.740 0.000 0.000 0.285 307 N C -0.793 174.743 175.510 0.042 0.000 1.027 307 N CA -0.156 52.993 53.050 0.164 0.000 0.918 307 N CB 2.407 40.977 38.487 0.139 0.000 1.152 307 N HN 0.018 nan 8.380 nan 0.000 0.485 308 L N 2.354 123.522 121.223 -0.091 0.000 2.354 308 L HA 0.635 4.975 4.340 0.000 0.000 0.264 308 L C -0.426 176.304 176.870 -0.233 0.000 1.008 308 L CA -0.773 53.932 54.840 -0.225 0.000 0.819 308 L CB 2.374 44.151 42.059 -0.469 0.000 1.339 308 L HN 0.338 nan 8.230 nan 0.000 0.420 309 I N 3.378 123.808 120.570 -0.234 0.000 2.439 309 I HA 0.305 4.475 4.170 0.000 0.000 0.283 309 I C -0.725 175.222 176.117 -0.284 0.000 1.023 309 I CA -0.569 60.590 61.300 -0.235 0.000 1.100 309 I CB 1.859 39.757 38.000 -0.171 0.000 1.238 309 I HN 0.311 nan 8.210 nan 0.000 0.445 310 I N 5.950 126.273 120.570 -0.412 0.000 2.308 310 I HA 0.376 4.546 4.170 0.000 0.000 0.293 310 I C 0.896 176.907 176.117 -0.176 0.000 1.078 310 I CA -0.003 61.067 61.300 -0.383 0.000 1.292 310 I CB 0.410 37.980 38.000 -0.717 0.000 1.423 310 I HN 0.512 nan 8.210 nan 0.000 0.493 317 N N 1.370 120.000 118.700 -0.116 0.000 2.535 317 N HA 0.086 4.826 4.740 0.000 0.000 0.203 317 N C 1.099 176.565 175.510 -0.073 0.000 1.301 317 N CA 0.535 53.539 53.050 -0.077 0.000 0.859 317 N CB 0.584 39.022 38.487 -0.081 0.000 1.055 317 N HN 0.363 nan 8.380 nan 0.000 0.457 318 V N -4.725 115.136 119.914 -0.088 0.000 3.399 318 V HA 0.212 4.332 4.120 0.000 0.000 0.357 318 V C -0.416 175.674 176.094 -0.007 0.000 1.480 318 V CA -0.658 61.608 62.300 -0.057 0.000 1.263 318 V CB -0.133 31.643 31.823 -0.078 0.000 1.103 318 V HN -0.093 nan 8.190 nan 0.000 0.533 319 D N 1.347 121.767 120.400 0.034 0.000 2.810 319 D HA -0.241 4.399 4.640 0.000 0.000 0.224 319 D C 0.161 176.648 176.300 0.312 0.000 1.222 319 D CA 1.516 55.628 54.000 0.187 0.000 0.698 319 D CB -0.929 39.960 40.800 0.149 0.000 0.961 319 D HN 0.854 nan 8.370 nan 0.000 0.403 320 W N -0.730 120.656 121.300 0.143 0.000 6.914 320 W HA -0.278 4.382 4.660 0.000 0.000 0.401 320 W C 0.951 177.598 176.519 0.213 0.000 1.503 320 W CA 0.782 58.284 57.345 0.261 0.000 1.126 320 W CB -2.336 27.312 29.460 0.314 0.000 2.668 320 W HN 0.251 nan 8.180 nan 0.000 1.631 321 S N 0.644 116.417 115.700 0.121 0.000 2.429 321 S HA 0.034 4.504 4.470 0.000 0.000 0.292 321 S C 1.498 175.852 174.600 -0.410 0.000 1.183 321 S CA 0.269 58.400 58.200 -0.115 0.000 1.088 321 S CB 0.805 63.955 63.200 -0.085 0.000 1.018 321 S HN 0.494 nan 8.310 nan 0.000 0.511 322 Q N 3.384 122.546 119.800 -1.062 0.000 2.248 322 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 322 Q C 1.815 177.484 176.000 -0.551 0.000 0.984 322 Q CA 1.468 56.369 55.803 -1.503 0.000 0.875 322 Q CB -0.055 27.611 28.738 -1.786 0.000 0.910 322 Q HN 0.807 nan 8.270 nan 0.000 0.433 323 Q N 0.128 119.709 119.800 -0.365 0.000 2.083 323 Q HA -0.169 4.171 4.340 0.000 0.000 0.198 323 Q C 2.083 178.005 176.000 -0.130 0.000 0.969 323 Q CA 1.513 57.198 55.803 -0.196 0.000 0.838 323 Q CB 0.036 28.684 28.738 -0.151 0.000 0.900 323 Q HN 0.229 nan 8.270 nan 0.000 0.436 324 R N 0.022 120.451 120.500 -0.119 0.000 2.055 324 R HA -0.098 4.242 4.340 0.000 0.000 0.228 324 R C 2.082 178.341 176.300 -0.069 0.000 1.143 324 R CA 1.478 57.527 56.100 -0.085 0.000 0.945 324 R CB -1.313 28.941 30.300 -0.076 0.000 0.841 324 R HN 0.198 nan 8.270 nan 0.000 0.429 325 F N 1.587 121.423 119.950 -0.190 0.000 2.039 325 F HA -0.352 4.175 4.527 0.000 0.000 0.296 325 F C 2.067 177.771 175.800 -0.160 0.000 1.119 325 F CA 2.598 60.517 58.000 -0.134 0.000 1.211 325 F CB -0.535 38.439 39.000 -0.044 0.000 0.956 325 F HN 0.269 nan 8.300 nan 0.000 0.496 326 E N 0.101 120.375 120.200 0.122 0.000 2.333 326 E HA -0.220 4.130 4.350 0.000 0.000 0.198 326 E C 1.999 178.513 176.600 -0.143 0.000 1.007 326 E CA 1.230 57.614 56.400 -0.027 0.000 0.845 326 E CB -0.321 29.384 29.700 0.010 0.000 0.766 326 E HN 0.734 nan 8.360 nan 0.000 0.507 327 E N -0.207 119.914 120.200 -0.132 0.000 2.102 327 E HA -0.088 4.263 4.350 0.000 0.000 0.190 327 E C 2.010 178.539 176.600 -0.119 0.000 0.971 327 E CA 0.563 56.900 56.400 -0.106 0.000 0.821 327 E CB -0.104 29.551 29.700 -0.075 0.000 0.777 327 E HN 0.326 nan 8.360 nan 0.000 0.460 328 I N 1.679 122.131 120.570 -0.195 0.000 2.179 328 I HA -0.277 3.893 4.170 0.000 0.000 0.242 328 I C 2.810 178.806 176.117 -0.201 0.000 1.088 328 I CA 1.380 62.528 61.300 -0.253 0.000 1.357 328 I CB -0.293 37.382 38.000 -0.542 0.000 1.051 328 I HN 0.149 nan 8.210 nan 0.000 0.409 329 K N 1.199 121.381 120.400 -0.364 0.000 2.032 329 K HA -0.227 4.094 4.320 0.000 0.000 0.209 329 K C 2.225 178.632 176.600 -0.321 0.000 1.048 329 K CA 2.210 58.170 56.287 -0.543 0.000 0.927 329 K CB -0.124 31.754 32.500 -1.037 0.000 0.712 329 K HN 0.379 nan 8.250 nan 0.000 0.441 330 S N 0.479 116.043 115.700 -0.227 0.000 2.442 330 S HA -0.116 4.355 4.470 0.000 0.000 0.236 330 S C 1.730 176.319 174.600 -0.018 0.000 1.007 330 S CA 0.954 59.086 58.200 -0.113 0.000 0.965 330 S CB -0.127 63.020 63.200 -0.088 0.000 0.773 330 S HN 0.314 nan 8.310 nan 0.000 0.504 331 K N 0.467 120.878 120.400 0.018 0.000 2.005 331 K HA 0.151 4.472 4.320 0.000 0.000 0.206 331 K C 2.156 178.845 176.600 0.149 0.000 1.044 331 K CA 1.008 57.348 56.287 0.089 0.000 0.942 331 K CB -0.467 32.117 32.500 0.139 0.000 0.727 331 K HN 0.299 nan 8.250 nan 0.000 0.439 332 L N 1.789 123.131 121.223 0.197 0.000 2.017 332 L HA -0.162 4.179 4.340 0.000 0.000 0.208 332 L C 2.194 179.276 176.870 0.353 0.000 1.073 332 L CA 1.295 56.315 54.840 0.300 0.000 0.745 332 L CB -0.673 41.598 42.059 0.354 0.000 0.894 332 L HN 0.095 nan 8.230 nan 0.000 0.432 333 L N 0.514 121.954 121.223 0.362 0.000 1.997 333 L HA -0.162 4.178 4.340 0.000 0.000 0.216 333 L C -0.528 176.485 176.870 0.238 0.000 1.074 333 L CA 2.474 57.538 54.840 0.373 0.000 0.763 333 L CB -2.170 40.011 42.059 0.203 0.000 0.890 333 L HN 0.217 nan 8.230 nan 0.000 0.434 334 P HA -0.226 nan 4.420 nan 0.000 0.216 334 P C 1.536 178.927 177.300 0.152 0.000 1.150 334 P CA 1.683 64.868 63.100 0.140 0.000 0.837 334 P CB -0.343 31.427 31.700 0.116 0.000 0.786 335 Y N 0.600 120.955 120.300 0.092 0.000 2.145 335 Y HA -0.185 4.366 4.550 0.001 0.000 0.286 335 Y C 2.103 178.065 175.900 0.104 0.000 1.145 335 Y CA 1.471 59.618 58.100 0.078 0.000 1.148 335 Y CB -0.932 37.568 38.460 0.066 0.000 0.981 335 Y HN -0.243 nan 8.280 nan 0.000 0.507 336 L N -0.682 120.573 121.223 0.053 0.000 2.079 336 L HA -0.238 4.102 4.340 0.000 0.000 0.210 336 L C 2.291 179.211 176.870 0.083 0.000 1.081 336 L CA 1.249 56.109 54.840 0.033 0.000 0.752 336 L CB -0.797 41.271 42.059 0.016 0.000 0.896 336 L HN 0.202 nan 8.230 nan 0.000 0.433 337 V N -0.268 119.687 119.914 0.069 0.000 2.358 337 V HA -0.298 3.822 4.120 0.000 0.000 0.246 337 V C 2.166 178.233 176.094 -0.044 0.000 1.047 337 V CA 2.079 64.409 62.300 0.052 0.000 1.035 337 V CB -0.595 31.288 31.823 0.100 0.000 0.658 337 V HN 0.443 nan 8.190 nan 0.000 0.452 338 D N 0.197 120.553 120.400 -0.074 0.000 2.104 338 D HA -0.205 4.436 4.640 0.000 0.000 0.194 338 D C 2.002 178.201 176.300 -0.168 0.000 0.994 338 D CA 1.453 55.397 54.000 -0.094 0.000 0.830 338 D CB -0.226 40.528 40.800 -0.076 0.000 0.959 338 D HN 0.373 nan 8.370 nan 0.000 0.452 339 I N -1.294 119.091 120.570 -0.308 0.000 2.700 339 I HA -0.084 4.086 4.170 0.000 0.000 0.261 339 I C 1.277 177.211 176.117 -0.305 0.000 1.219 339 I CA 1.465 62.561 61.300 -0.341 0.000 1.463 339 I CB 0.016 37.719 38.000 -0.495 0.000 1.092 339 I HN 0.428 nan 8.210 nan 0.000 0.452 340 G N -0.890 107.718 108.800 -0.321 0.000 2.321 340 G HA2 -0.146 3.814 3.960 0.000 0.000 0.174 340 G HA3 -0.146 3.814 3.960 0.000 0.000 0.174 340 G C -0.014 174.468 174.900 -0.698 0.000 1.008 340 G CA -0.663 44.162 45.100 -0.457 0.000 0.739 340 G HN 0.147 nan 8.290 nan 0.000 0.502 341 F N -0.003 119.698 119.950 -0.415 0.000 2.410 341 F HA 0.865 5.392 4.527 0.001 0.000 0.324 341 F C 0.339 175.779 175.800 -0.600 0.000 1.093 341 F CA -0.880 56.854 58.000 -0.444 0.000 1.028 341 F CB 0.779 39.666 39.000 -0.188 0.000 1.309 341 F HN -0.076 nan 8.300 nan 0.000 0.499 342 F N -0.093 120.040 119.950 0.304 0.000 2.520 342 F HA 0.303 4.830 4.527 0.001 0.000 0.322 342 F C 1.124 177.032 175.800 0.180 0.000 1.103 342 F CA -1.103 57.012 58.000 0.191 0.000 0.926 342 F CB 1.426 40.510 39.000 0.140 0.000 1.154 342 F HN 0.536 nan 8.300 nan 0.000 0.453 343 E N 0.704 121.116 120.200 0.352 0.000 2.209 343 E HA -0.210 4.140 4.350 0.000 0.000 0.196 343 E C 0.404 177.158 176.600 0.257 0.000 0.993 343 E CA 1.834 58.404 56.400 0.282 0.000 0.819 343 E CB 0.114 29.960 29.700 0.243 0.000 0.745 343 E HN 0.775 nan 8.360 nan 0.000 0.477 344 D N -0.996 119.544 120.400 0.234 0.000 2.347 344 D HA -0.036 4.604 4.640 0.000 0.000 0.213 344 D C 0.747 177.149 176.300 0.169 0.000 0.985 344 D CA 0.480 54.589 54.000 0.181 0.000 0.879 344 D CB 0.021 40.903 40.800 0.135 0.000 0.919 344 D HN 0.212 nan 8.370 nan 0.000 0.526 345 N N 0.069 118.890 118.700 0.201 0.000 2.336 345 N HA 0.146 4.887 4.740 0.000 0.000 0.189 345 N C -0.177 175.372 175.510 0.066 0.000 1.113 345 N CA 0.029 53.181 53.050 0.169 0.000 0.858 345 N CB 0.784 39.431 38.487 0.267 0.000 0.970 345 N HN 0.142 nan 8.380 nan 0.000 0.471 346 I N 0.982 121.573 120.570 0.036 0.000 2.336 346 I HA 0.204 4.374 4.170 0.000 0.000 0.292 346 I C -0.620 175.422 176.117 -0.124 0.000 0.991 346 I CA -0.533 60.667 61.300 -0.166 0.000 1.227 346 I CB 1.355 39.220 38.000 -0.224 0.000 1.366 346 I HN 0.004 nan 8.210 nan 0.000 0.466 347 N N 5.040 123.594 118.700 -0.243 0.000 2.321 347 N HA 0.465 5.205 4.740 0.000 0.000 0.299 347 N C -1.732 173.657 175.510 -0.202 0.000 1.048 347 N CA -0.646 52.367 53.050 -0.061 0.000 0.836 347 N CB 1.552 40.050 38.487 0.019 0.000 1.269 347 N HN 0.379 nan 8.380 nan 0.000 0.486 348 W N 2.079 123.456 121.300 0.129 0.000 2.361 348 W HA 0.539 5.199 4.660 -0.000 0.000 0.314 348 W C -0.964 175.692 176.519 0.227 0.000 1.041 348 W CA -0.660 56.767 57.345 0.138 0.000 1.241 348 W CB 0.994 30.545 29.460 0.152 0.000 1.279 348 W HN 0.004 nan 8.180 nan 0.000 0.436 349 V N 5.298 125.390 119.914 0.297 0.000 2.483 349 V HA 0.436 4.557 4.120 0.000 0.000 0.297 349 V C -2.237 173.949 176.094 0.154 0.000 1.027 349 V CA -2.324 60.064 62.300 0.146 0.000 0.855 349 V CB 1.912 33.817 31.823 0.137 0.000 0.995 349 V HN 0.259 nan 8.190 nan 0.000 0.424 350 P HA 0.636 nan 4.420 nan 0.000 0.286 350 P C -0.792 176.698 177.300 0.316 0.000 1.269 350 P CA -0.211 62.996 63.100 0.179 0.000 0.787 350 P CB 0.927 32.612 31.700 -0.024 0.000 0.920 351 I N -1.728 118.954 120.570 0.185 0.000 3.093 351 I HA 0.713 4.883 4.170 0.000 0.000 0.308 351 I C -1.092 175.051 176.117 0.044 0.000 1.303 351 I CA -1.056 60.393 61.300 0.248 0.000 0.975 351 I CB 2.506 40.592 38.000 0.144 0.000 1.286 351 I HN 0.158 nan 8.210 nan 0.000 0.459 352 S N 1.654 117.471 115.700 0.196 0.000 2.733 352 S HA 0.532 5.003 4.470 0.000 0.000 0.307 352 S C 0.876 175.560 174.600 0.140 0.000 1.127 352 S CA 0.013 58.282 58.200 0.115 0.000 1.097 352 S CB 0.966 64.313 63.200 0.245 0.000 1.003 352 S HN 1.098 nan 8.310 nan 0.000 0.477 353 G N 3.442 112.301 108.800 0.099 0.000 2.475 353 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 353 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 353 G C 0.941 175.922 174.900 0.134 0.000 1.125 353 G CA 0.799 45.957 45.100 0.097 0.000 0.755 353 G HN 0.670 nan 8.290 nan 0.000 0.565 354 F N 2.186 122.137 119.950 0.001 0.000 2.094 354 F HA -0.020 4.507 4.527 0.000 0.000 0.291 354 F C 3.074 178.878 175.800 0.008 0.000 1.109 354 F CA 1.730 59.726 58.000 -0.008 0.000 1.221 354 F CB -0.432 38.563 39.000 -0.008 0.000 1.014 354 F HN 0.227 nan 8.300 nan 0.000 0.473 355 S N -0.438 115.357 115.700 0.158 0.000 2.447 355 S HA 0.100 4.570 4.470 0.000 0.000 0.233 355 S C 1.894 176.505 174.600 0.019 0.000 1.006 355 S CA 0.825 59.067 58.200 0.070 0.000 0.957 355 S CB -0.722 62.598 63.200 0.201 0.000 0.773 355 S HN 0.895 nan 8.310 nan 0.000 0.507 356 G N 0.806 109.634 108.800 0.048 0.000 2.162 356 G HA2 -0.311 3.650 3.960 0.000 0.000 0.260 356 G HA3 -0.311 3.650 3.960 0.000 0.000 0.260 356 G C -0.167 174.752 174.900 0.032 0.000 0.976 356 G CA 0.317 45.432 45.100 0.026 0.000 0.655 356 G HN 0.707 nan 8.290 nan 0.000 0.533 357 E N 0.275 120.537 120.200 0.103 0.000 2.351 357 E HA 0.406 4.757 4.350 0.000 0.000 0.266 357 E C 1.527 178.124 176.600 -0.005 0.000 1.031 357 E CA 0.954 57.380 56.400 0.044 0.000 0.911 357 E CB -0.292 29.507 29.700 0.164 0.000 0.986 357 E HN 1.385 nan 8.360 nan 0.000 0.446 358 G N 2.647 111.207 108.800 -0.399 0.000 2.176 358 G HA2 -0.294 3.666 3.960 0.000 0.000 0.253 358 G HA3 -0.294 3.666 3.960 0.000 0.000 0.253 358 G C 0.786 175.556 174.900 -0.217 0.000 0.979 358 G CA 0.253 44.918 45.100 -0.726 0.000 0.641 358 G HN 0.468 nan 8.290 nan 0.000 0.530 359 V N -0.949 118.920 119.914 -0.076 0.000 2.249 359 V HA 0.149 4.269 4.120 0.000 0.000 0.239 359 V C 1.714 177.849 176.094 0.067 0.000 1.038 359 V CA 2.297 64.602 62.300 0.007 0.000 1.005 359 V CB -0.418 31.426 31.823 0.035 0.000 0.646 359 V HN 0.584 nan 8.190 nan 0.000 0.455 360 Y N -1.033 119.214 120.300 -0.089 0.000 3.326 360 Y HA 0.227 4.777 4.550 0.000 0.000 0.172 360 Y C 2.204 178.064 175.900 -0.067 0.000 0.896 360 Y CA -0.114 57.944 58.100 -0.070 0.000 1.808 360 Y CB 0.724 39.144 38.460 -0.066 0.000 1.427 360 Y HN -0.135 nan 8.280 nan 0.000 0.334 361 K N 0.785 121.081 120.400 -0.173 0.000 2.361 361 K HA 0.142 4.463 4.320 0.000 0.000 0.194 361 K C -0.304 176.193 176.600 -0.171 0.000 1.032 361 K CA 0.118 56.196 56.287 -0.349 0.000 1.048 361 K CB 0.622 32.808 32.500 -0.524 0.000 0.842 361 K HN 0.220 nan 8.250 nan 0.000 0.526 362 I N 1.289 121.791 120.570 -0.113 0.000 2.297 362 I HA 0.142 4.312 4.170 0.000 0.000 0.291 362 I C -0.530 175.497 176.117 -0.150 0.000 1.033 362 I CA -0.379 60.858 61.300 -0.104 0.000 1.253 362 I CB 0.784 38.742 38.000 -0.070 0.000 1.396 362 I HN -0.046 nan 8.210 nan 0.000 0.476 363 E N 5.089 125.207 120.200 -0.137 0.000 2.392 363 E HA 0.149 4.499 4.350 0.000 0.000 0.256 363 E C -1.027 175.456 176.600 -0.194 0.000 1.145 363 E CA -0.147 56.158 56.400 -0.157 0.000 0.929 363 E CB 0.326 29.980 29.700 -0.076 0.000 0.998 363 E HN 0.529 nan 8.360 nan 0.000 0.442 364 Y N 0.865 121.099 120.300 -0.110 0.000 2.597 364 Y HA -0.015 4.535 4.550 0.000 0.000 0.336 364 Y C 0.833 176.583 175.900 -0.250 0.000 1.216 364 Y CA 0.149 58.119 58.100 -0.217 0.000 1.463 364 Y CB 0.318 38.668 38.460 -0.183 0.000 1.303 364 Y HN 0.323 nan 8.280 nan 0.000 0.576 365 T N 3.844 118.285 114.554 -0.188 0.000 2.919 365 T HA -0.034 4.316 4.350 0.000 0.000 0.302 365 T C 0.990 175.590 174.700 -0.167 0.000 1.031 365 T CA -0.531 61.447 62.100 -0.203 0.000 1.127 365 T CB 0.517 69.201 68.868 -0.306 0.000 0.952 365 T HN 0.599 nan 8.240 nan 0.000 0.540 366 D N 2.368 122.702 120.400 -0.111 0.000 2.133 366 D HA -0.139 4.501 4.640 0.000 0.000 0.195 366 D C 1.862 178.108 176.300 -0.090 0.000 0.997 366 D CA 1.499 55.446 54.000 -0.089 0.000 0.840 366 D CB 0.099 40.865 40.800 -0.058 0.000 0.947 366 D HN 0.641 nan 8.370 nan 0.000 0.452 367 E N 0.350 120.504 120.200 -0.077 0.000 2.097 367 E HA -0.156 4.194 4.350 0.000 0.000 0.196 367 E C 2.319 178.901 176.600 -0.030 0.000 1.000 367 E CA 0.751 57.137 56.400 -0.024 0.000 0.804 367 E CB -0.221 29.478 29.700 -0.001 0.000 0.740 367 E HN 0.161 nan 8.360 nan 0.000 0.454 368 V N 0.704 120.507 119.914 -0.185 0.000 2.453 368 V HA -0.145 3.975 4.120 0.000 0.000 0.247 368 V C 2.116 177.875 176.094 -0.558 0.000 1.048 368 V CA 1.239 63.309 62.300 -0.383 0.000 1.049 368 V CB -0.381 31.101 31.823 -0.567 0.000 0.672 368 V HN 0.130 nan 8.190 nan 0.000 0.457 369 R N 1.132 121.429 120.500 -0.338 0.000 2.193 369 R HA -0.133 4.207 4.340 0.000 0.000 0.229 369 R C 2.301 178.456 176.300 -0.241 0.000 1.110 369 R CA 1.325 57.242 56.100 -0.304 0.000 0.988 369 R CB -0.612 29.584 30.300 -0.172 0.000 0.871 369 R HN 0.870 nan 8.270 nan 0.000 0.458 370 Q N -0.656 119.062 119.800 -0.138 0.000 2.472 370 Q HA -0.072 4.268 4.340 0.000 0.000 0.208 370 Q C 1.341 177.386 176.000 0.076 0.000 0.958 370 Q CA 0.852 56.642 55.803 -0.023 0.000 0.932 370 Q CB -0.079 28.679 28.738 0.033 0.000 1.007 370 Q HN 0.563 nan 8.270 nan 0.000 0.508 371 W N -0.956 120.299 121.300 -0.074 0.000 3.520 371 W HA 0.263 4.923 4.660 -0.000 0.000 0.223 371 W C -0.321 176.143 176.519 -0.091 0.000 1.110 371 W CA -0.600 56.700 57.345 -0.074 0.000 1.552 371 W CB -0.160 29.266 29.460 -0.057 0.000 0.775 371 W HN -0.062 nan 8.180 nan 0.000 0.794 372 Y N 5.630 125.294 120.300 -1.061 0.000 2.425 372 Y HA 0.187 4.738 4.550 0.001 0.000 0.347 372 Y C 0.857 176.395 175.900 -0.604 0.000 0.976 372 Y CA 0.160 57.684 58.100 -0.960 0.000 1.190 372 Y CB 0.410 37.956 38.460 -1.525 0.000 1.136 372 Y HN 0.053 nan 8.280 nan 0.000 0.517 373 N N 2.472 120.622 118.700 -0.915 0.000 2.184 373 N HA 0.211 4.952 4.740 0.000 0.000 0.206 373 N C 0.479 175.554 175.510 -0.723 0.000 1.151 373 N CA 0.101 52.749 53.050 -0.669 0.000 0.878 373 N CB 0.509 38.795 38.487 -0.335 0.000 1.014 373 N HN 0.610 nan 8.380 nan 0.000 0.512 374 G N 0.568 108.634 108.800 -1.224 0.000 2.588 374 G HA2 0.478 4.438 3.960 0.000 0.000 0.281 374 G HA3 0.478 4.438 3.960 0.000 0.000 0.281 374 G C -2.579 172.110 174.900 -0.352 0.000 1.236 374 G CA -1.110 43.591 45.100 -0.664 0.000 0.969 374 G HN 0.046 nan 8.290 nan 0.000 0.504 375 P HA 0.147 nan 4.420 nan 0.000 0.274 375 P C -0.344 177.214 177.300 0.429 0.000 1.246 375 P CA -0.674 62.547 63.100 0.203 0.000 0.795 375 P CB 0.662 32.447 31.700 0.141 0.000 1.006 376 N N 1.041 119.954 118.700 0.354 0.000 2.447 376 N HA 0.161 4.902 4.740 0.000 0.000 0.271 376 N C 0.128 175.730 175.510 0.154 0.000 1.226 376 N CA -0.599 52.634 53.050 0.305 0.000 0.980 376 N CB -0.364 38.156 38.487 0.056 0.000 1.206 376 N HN 0.194 nan 8.380 nan 0.000 0.558 380 T N 3.744 118.340 114.554 0.070 0.000 2.685 380 T HA -0.121 4.229 4.350 0.000 0.000 0.268 380 T C 1.686 176.418 174.700 0.053 0.000 1.034 380 T CA 1.829 63.969 62.100 0.067 0.000 1.149 380 T CB -0.512 68.391 68.868 0.058 0.000 0.860 380 T HN 0.256 nan 8.240 nan 0.000 0.449 381 L N 0.574 121.794 121.223 -0.005 0.000 2.017 381 L HA -0.124 4.217 4.340 0.000 0.000 0.208 381 L C 2.826 179.867 176.870 0.285 0.000 1.073 381 L CA 1.514 56.366 54.840 0.021 0.000 0.745 381 L CB -0.598 41.311 42.059 -0.251 0.000 0.894 381 L HN 0.370 nan 8.230 nan 0.000 0.432 382 E N 0.088 120.482 120.200 0.323 0.000 2.118 382 E HA -0.227 4.123 4.350 0.000 0.000 0.195 382 E C 1.829 178.689 176.600 0.433 0.000 0.992 382 E CA 1.452 58.127 56.400 0.457 0.000 0.804 382 E CB -0.316 29.620 29.700 0.395 0.000 0.741 382 E HN 0.617 nan 8.360 nan 0.000 0.458 383 N N 0.849 119.716 118.700 0.277 0.000 2.084 383 N HA -0.160 4.580 4.740 0.000 0.000 0.190 383 N C 2.027 177.675 175.510 0.230 0.000 1.030 383 N CA 0.873 54.060 53.050 0.227 0.000 0.849 383 N CB -0.175 38.383 38.487 0.119 0.000 1.012 383 N HN 0.092 nan 8.380 nan 0.000 0.423 384 A N 1.599 124.522 122.820 0.171 0.000 1.869 384 A HA -0.232 4.088 4.320 0.000 0.000 0.218 384 A C 2.383 180.039 177.584 0.120 0.000 1.203 384 A CA 2.194 54.310 52.037 0.133 0.000 0.638 384 A CB -1.316 17.748 19.000 0.108 0.000 0.831 384 A HN 0.377 nan 8.150 nan 0.000 0.450 385 A N -1.209 121.670 122.820 0.097 0.000 1.884 385 A HA -0.163 4.158 4.320 0.000 0.000 0.219 385 A C 2.020 179.551 177.584 -0.087 0.000 1.197 385 A CA 1.988 53.978 52.037 -0.078 0.000 0.637 385 A CB -0.987 17.841 19.000 -0.286 0.000 0.827 385 A HN 0.528 nan 8.150 nan 0.000 0.450 386 F N -0.001 119.943 119.950 -0.011 0.000 2.069 386 F HA -0.193 4.334 4.527 0.000 0.000 0.298 386 F C 2.366 178.172 175.800 0.011 0.000 1.113 386 F CA 2.099 60.096 58.000 -0.006 0.000 1.214 386 F CB -0.379 38.621 39.000 0.000 0.000 0.978 386 F HN 0.142 nan 8.300 nan 0.000 0.474 387 K N 0.050 120.580 120.400 0.216 0.000 2.052 387 K HA -0.249 4.071 4.320 0.000 0.000 0.215 387 K C 1.918 178.573 176.600 0.092 0.000 1.053 387 K CA 1.860 58.226 56.287 0.132 0.000 0.934 387 K CB -0.481 32.088 32.500 0.115 0.000 0.717 387 K HN 0.133 nan 8.250 nan 0.000 0.450 388 I N 0.777 121.389 120.570 0.070 0.000 2.058 388 I HA -0.296 3.874 4.170 0.000 0.000 0.235 388 I C 2.540 178.678 176.117 0.036 0.000 1.053 388 I CA 1.399 62.729 61.300 0.050 0.000 1.313 388 I CB -1.624 36.397 38.000 0.034 0.000 1.039 388 I HN 0.212 nan 8.210 nan 0.000 0.396 389 S N 0.358 116.055 115.700 -0.005 0.000 2.421 389 S HA -0.273 4.197 4.470 0.000 0.000 0.239 389 S C 2.051 176.666 174.600 0.024 0.000 1.054 389 S CA 1.679 59.868 58.200 -0.019 0.000 1.035 389 S CB -0.149 62.981 63.200 -0.117 0.000 0.840 389 S HN 0.294 nan 8.310 nan 0.000 0.475 390 K N 0.666 121.097 120.400 0.052 0.000 2.031 390 K HA -0.032 4.288 4.320 0.000 0.000 0.205 390 K C 2.154 178.785 176.600 0.052 0.000 1.049 390 K CA 1.498 57.822 56.287 0.060 0.000 0.939 390 K CB -0.500 32.045 32.500 0.075 0.000 0.717 390 K HN 0.635 nan 8.250 nan 0.000 0.438 391 E N 0.678 120.909 120.200 0.052 0.000 2.097 391 E HA -0.201 4.149 4.350 0.000 0.000 0.196 391 E C 1.356 177.985 176.600 0.048 0.000 1.000 391 E CA 1.125 57.553 56.400 0.048 0.000 0.804 391 E CB -0.453 29.277 29.700 0.049 0.000 0.740 391 E HN 0.453 nan 8.360 nan 0.000 0.454 392 N N 0.844 119.574 118.700 0.051 0.000 2.626 392 N HA -0.086 4.654 4.740 0.000 0.000 0.193 392 N C 1.223 176.769 175.510 0.059 0.000 1.213 392 N CA -0.014 53.070 53.050 0.056 0.000 0.914 392 N CB 0.082 38.606 38.487 0.062 0.000 0.994 392 N HN 0.278 nan 8.380 nan 0.000 0.447 393 E N 0.352 120.583 120.200 0.052 0.000 2.170 393 E HA -0.043 4.308 4.350 0.000 0.000 0.191 393 E C 2.188 178.820 176.600 0.053 0.000 0.981 393 E CA 0.234 56.665 56.400 0.052 0.000 0.830 393 E CB 0.054 29.781 29.700 0.046 0.000 0.775 393 E HN 0.390 nan 8.360 nan 0.000 0.470 394 G N 2.046 110.874 108.800 0.048 0.000 2.418 394 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 394 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 394 G C 0.925 175.854 174.900 0.049 0.000 1.158 394 G CA 0.010 45.137 45.100 0.045 0.000 0.771 394 G HN 0.143 nan 8.290 nan 0.000 0.545 395 I N 1.859 122.462 120.570 0.055 0.000 3.310 395 I HA -0.153 4.017 4.170 0.000 0.000 0.345 395 I C 0.257 176.406 176.117 0.054 0.000 1.215 395 I CA 0.145 61.479 61.300 0.056 0.000 1.472 395 I CB -0.224 37.815 38.000 0.065 0.000 1.305 395 I HN 0.127 nan 8.210 nan 0.000 0.500 396 N N 5.575 124.304 118.700 0.048 0.000 2.725 396 N HA 0.293 5.034 4.740 0.000 0.000 0.312 396 N C 0.603 176.138 175.510 0.042 0.000 1.295 396 N CA -0.631 52.445 53.050 0.044 0.000 0.914 396 N CB 0.667 39.178 38.487 0.041 0.000 1.177 396 N HN 0.278 nan 8.380 nan 0.000 0.601 397 K N 0.209 120.630 120.400 0.036 0.000 2.400 397 K HA 0.160 4.480 4.320 0.000 0.000 0.194 397 K C -0.143 176.482 176.600 0.041 0.000 1.033 397 K CA 0.569 56.874 56.287 0.031 0.000 1.021 397 K CB 0.112 32.625 32.500 0.022 0.000 0.808 397 K HN 0.360 nan 8.250 nan 0.000 0.505 398 D N 0.958 121.384 120.400 0.044 0.000 2.319 398 D HA -0.011 4.629 4.640 0.000 0.000 0.230 398 D C -0.526 175.811 176.300 0.062 0.000 1.094 398 D CA 0.453 54.484 54.000 0.051 0.000 0.856 398 D CB 0.159 40.985 40.800 0.043 0.000 0.915 398 D HN 0.073 nan 8.370 nan 0.000 0.517 399 D N 1.366 121.803 120.400 0.061 0.000 2.256 399 D HA 0.230 4.870 4.640 0.000 0.000 0.240 399 D C -2.300 174.040 176.300 0.067 0.000 1.062 399 D CA -1.635 52.403 54.000 0.062 0.000 0.832 399 D CB 2.109 42.940 40.800 0.052 0.000 1.135 399 D HN -0.109 nan 8.370 nan 0.000 0.484 400 P HA 0.006 nan 4.420 nan 0.000 0.265 400 P C -0.396 176.900 177.300 -0.006 0.000 1.187 400 P CA -0.167 62.929 63.100 -0.006 0.000 0.766 400 P CB 0.277 31.857 31.700 -0.200 0.000 0.820 401 F N 4.071 123.945 119.950 -0.126 0.000 2.410 401 F HA 0.503 5.030 4.527 0.000 0.000 0.348 401 F C -0.998 174.710 175.800 -0.154 0.000 1.106 401 F CA -0.278 57.659 58.000 -0.105 0.000 1.163 401 F CB 0.373 39.331 39.000 -0.070 0.000 1.129 401 F HN 0.091 nan 8.300 nan 0.000 0.516 402 L N 7.329 128.075 121.223 -0.794 0.000 2.422 402 L HA 0.536 4.876 4.340 0.000 0.000 0.264 402 L C -1.647 174.803 176.870 -0.700 0.000 0.984 402 L CA -0.932 53.488 54.840 -0.700 0.000 0.819 402 L CB 2.420 44.221 42.059 -0.431 0.000 1.330 402 L HN 0.726 nan 8.230 nan 0.000 0.410 403 F N 1.163 120.701 119.950 -0.687 0.000 2.605 403 F HA 0.420 4.947 4.527 0.001 0.000 0.320 403 F C -0.784 174.859 175.800 -0.261 0.000 1.159 403 F CA -0.258 57.440 58.000 -0.502 0.000 0.999 403 F CB 1.979 40.659 39.000 -0.534 0.000 1.258 403 F HN 0.291 nan 8.300 nan 0.000 0.464 404 S N 4.745 120.038 115.700 -0.678 0.000 2.430 404 S HA 0.391 4.861 4.470 0.000 0.000 0.289 404 S C -0.511 173.730 174.600 -0.599 0.000 1.143 404 S CA -0.649 57.278 58.200 -0.455 0.000 1.067 404 S CB 1.227 64.208 63.200 -0.365 0.000 0.964 404 S HN 0.458 nan 8.310 nan 0.000 0.485 405 V N 6.067 125.863 119.914 -0.195 0.000 2.458 405 V HA 0.030 4.150 4.120 0.000 0.000 0.287 405 V C 0.977 177.017 176.094 -0.090 0.000 1.009 405 V CA 0.622 62.901 62.300 -0.035 0.000 1.091 405 V CB -0.133 31.762 31.823 0.119 0.000 0.960 405 V HN 0.871 nan 8.190 nan 0.000 0.476 406 L N 3.523 124.683 121.223 -0.104 0.000 2.575 406 L HA 0.424 4.764 4.340 0.000 0.000 0.228 406 L C 0.840 177.721 176.870 0.018 0.000 1.075 406 L CA 0.415 55.222 54.840 -0.054 0.000 0.867 406 L CB 0.452 42.464 42.059 -0.078 0.000 1.097 406 L HN 0.754 nan 8.230 nan 0.000 0.485 407 E N 0.458 120.686 120.200 0.046 0.000 2.378 407 E HA 0.344 4.695 4.350 0.000 0.000 0.283 407 E C -1.545 175.097 176.600 0.071 0.000 0.979 407 E CA -0.566 55.869 56.400 0.059 0.000 0.795 407 E CB 2.012 31.751 29.700 0.065 0.000 1.221 407 E HN 0.022 nan 8.360 nan 0.000 0.428 408 I N 5.119 125.723 120.570 0.058 0.000 2.359 408 I HA 0.339 4.509 4.170 0.000 0.000 0.284 408 I C -0.163 175.980 176.117 0.042 0.000 1.018 408 I CA -0.659 60.673 61.300 0.053 0.000 1.173 408 I CB 0.939 38.967 38.000 0.046 0.000 1.326 408 I HN 0.398 nan 8.210 nan 0.000 0.462 409 I N 7.799 128.394 120.570 0.041 0.000 2.416 409 I HA 0.262 4.432 4.170 0.000 0.000 0.288 409 I C -1.788 174.341 176.117 0.020 0.000 1.051 409 I CA -1.562 59.757 61.300 0.032 0.000 1.375 409 I CB -0.027 37.993 38.000 0.033 0.000 1.407 409 I HN 0.312 nan 8.210 nan 0.000 0.516 419 A N 1.394 124.166 122.820 -0.080 0.000 2.293 419 A HA 0.847 5.167 4.320 0.000 0.000 0.302 419 A C -0.546 177.016 177.584 -0.037 0.000 1.119 419 A CA -0.304 51.701 52.037 -0.053 0.000 0.823 419 A CB 1.020 19.988 19.000 -0.053 0.000 1.097 419 A HN 0.442 nan 8.150 nan 0.000 0.491 420 L N 2.412 123.627 121.223 -0.014 0.000 2.276 420 L HA 0.432 4.772 4.340 0.000 0.000 0.286 420 L C -1.056 175.832 176.870 0.030 0.000 1.024 420 L CA -0.619 54.222 54.840 0.002 0.000 0.826 420 L CB 1.423 43.489 42.059 0.010 0.000 1.211 420 L HN 0.423 nan 8.230 nan 0.000 0.422 421 V N 2.226 122.166 119.914 0.044 0.000 2.448 421 V HA 0.368 4.488 4.120 0.000 0.000 0.295 421 V C 0.138 176.348 176.094 0.193 0.000 1.025 421 V CA -0.397 61.968 62.300 0.109 0.000 0.859 421 V CB 1.802 33.687 31.823 0.104 0.000 0.988 421 V HN 0.704 nan 8.190 nan 0.000 0.431 422 S N 2.584 118.405 115.700 0.203 0.000 2.489 422 S HA 0.925 5.395 4.470 0.000 0.000 0.291 422 S C 0.359 175.058 174.600 0.166 0.000 1.151 422 S CA 0.166 58.500 58.200 0.222 0.000 1.082 422 S CB 1.618 64.904 63.200 0.144 0.000 1.019 422 S HN 1.231 nan 8.310 nan 0.000 0.492 423 G N 1.982 110.814 108.800 0.052 0.000 2.427 423 G HA2 0.428 4.388 3.960 0.000 0.000 0.306 423 G HA3 0.428 4.388 3.960 0.000 0.000 0.306 423 G C -1.931 172.506 174.900 -0.771 0.000 1.280 423 G CA -0.718 44.044 45.100 -0.563 0.000 0.837 423 G HN 0.607 nan 8.290 nan 0.000 0.482 424 K N 0.118 119.882 120.400 -1.059 0.000 2.274 424 K HA 0.635 4.955 4.320 0.000 0.000 0.262 424 K C -0.774 175.424 176.600 -0.670 0.000 0.961 424 K CA -0.713 55.010 56.287 -0.941 0.000 0.833 424 K CB 1.275 33.103 32.500 -1.119 0.000 1.102 424 K HN 0.239 nan 8.250 nan 0.000 0.436 425 L N 4.207 125.268 121.223 -0.269 0.000 2.410 425 L HA 0.064 4.405 4.340 0.000 0.000 0.273 425 L C 1.094 177.854 176.870 -0.184 0.000 1.144 425 L CA 0.649 55.422 54.840 -0.112 0.000 0.863 425 L CB 0.862 42.968 42.059 0.078 0.000 1.140 425 L HN 0.720 nan 8.230 nan 0.000 0.463 426 E N 1.044 121.108 120.200 -0.227 0.000 2.481 426 E HA 0.168 4.519 4.350 0.000 0.000 0.198 426 E C -0.057 176.468 176.600 -0.126 0.000 1.027 426 E CA 0.094 56.393 56.400 -0.169 0.000 0.900 426 E CB 0.838 30.427 29.700 -0.186 0.000 0.993 426 E HN 0.480 nan 8.360 nan 0.000 0.482 427 S N -1.103 114.516 115.700 -0.135 0.000 2.578 427 S HA 0.476 4.947 4.470 0.000 0.000 0.285 427 S C 0.146 174.730 174.600 -0.026 0.000 1.126 427 S CA 0.156 58.304 58.200 -0.087 0.000 0.878 427 S CB 0.925 64.042 63.200 -0.138 0.000 1.091 427 S HN 0.349 nan 8.310 nan 0.000 0.450 428 G N 3.029 111.848 108.800 0.032 0.000 2.566 428 G HA2 0.013 3.973 3.960 0.000 0.000 0.280 428 G HA3 0.013 3.973 3.960 0.000 0.000 0.280 428 G C 0.043 175.024 174.900 0.135 0.000 1.225 428 G CA 0.678 45.831 45.100 0.088 0.000 0.966 428 G HN 2.393 nan 8.290 nan 0.000 0.560 429 S N -1.651 114.155 115.700 0.176 0.000 2.588 429 S HA 0.732 5.202 4.470 0.000 0.000 0.269 429 S C -1.105 173.490 174.600 -0.010 0.000 1.157 429 S CA 0.067 58.327 58.200 0.100 0.000 0.824 429 S CB 2.345 65.540 63.200 -0.008 0.000 1.126 429 S HN 2.020 nan 8.310 nan 0.000 0.464 430 I N 0.691 121.156 120.570 -0.175 0.000 2.656 430 I HA 0.506 4.676 4.170 0.000 0.000 0.292 430 I C -1.495 174.430 176.117 -0.319 0.000 1.144 430 I CA -0.290 60.759 61.300 -0.420 0.000 1.038 430 I CB 2.206 39.711 38.000 -0.826 0.000 1.244 430 I HN 0.895 nan 8.210 nan 0.000 0.420 431 Q N 6.928 126.552 119.800 -0.292 0.000 2.387 431 Q HA 0.576 4.916 4.340 0.000 0.000 0.273 431 Q C -2.566 173.302 176.000 -0.220 0.000 1.089 431 Q CA -2.139 53.512 55.803 -0.254 0.000 0.824 431 Q CB 1.488 30.102 28.738 -0.206 0.000 1.367 431 Q HN 0.318 nan 8.270 nan 0.000 0.443 432 P HA -0.019 nan 4.420 nan 0.000 0.266 432 P C 0.565 177.788 177.300 -0.129 0.000 1.195 432 P CA 1.161 64.167 63.100 -0.156 0.000 0.768 432 P CB 0.521 32.144 31.700 -0.129 0.000 0.838 433 G N 1.509 110.235 108.800 -0.123 0.000 2.399 433 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 433 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 433 G C 0.290 175.125 174.900 -0.108 0.000 1.096 433 G CA -0.293 44.747 45.100 -0.099 0.000 0.650 433 G HN 0.550 nan 8.290 nan 0.000 0.512 434 E N 0.947 121.063 120.200 -0.141 0.000 2.425 434 E HA 0.487 4.837 4.350 0.000 0.000 0.258 434 E C -0.028 176.472 176.600 -0.166 0.000 1.151 434 E CA 0.607 56.914 56.400 -0.155 0.000 0.958 434 E CB 0.579 30.151 29.700 -0.212 0.000 0.968 434 E HN 0.278 nan 8.360 nan 0.000 0.451 435 S N 0.112 115.730 115.700 -0.137 0.000 2.607 435 S HA 0.612 5.083 4.470 0.000 0.000 0.303 435 S C -1.133 173.401 174.600 -0.110 0.000 1.086 435 S CA -0.799 57.338 58.200 -0.104 0.000 0.995 435 S CB 0.915 64.099 63.200 -0.026 0.000 1.084 435 S HN 0.385 nan 8.310 nan 0.000 0.507 436 L N -0.703 120.480 121.223 -0.067 0.000 2.434 436 L HA 0.823 5.163 4.340 0.000 0.000 0.260 436 L C -0.615 176.273 176.870 0.030 0.000 0.983 436 L CA -0.518 54.326 54.840 0.008 0.000 0.820 436 L CB 1.385 43.447 42.059 0.005 0.000 1.361 436 L HN 0.433 nan 8.230 nan 0.000 0.410 437 T N 2.770 117.360 114.554 0.060 0.000 2.824 437 T HA 0.724 5.075 4.350 0.000 0.000 0.280 437 T C -0.012 174.603 174.700 -0.141 0.000 0.995 437 T CA -0.174 61.883 62.100 -0.072 0.000 1.009 437 T CB 1.102 69.894 68.868 -0.125 0.000 0.955 437 T HN 0.518 nan 8.240 nan 0.000 0.452 438 I N 2.698 123.115 120.570 -0.256 0.000 2.392 438 I HA 0.441 4.611 4.170 0.000 0.000 0.295 438 I C -0.895 174.994 176.117 -0.379 0.000 0.985 438 I CA -0.964 60.236 61.300 -0.167 0.000 1.221 438 I CB 1.164 39.116 38.000 -0.080 0.000 1.366 438 I HN 0.582 nan 8.210 nan 0.000 0.467 439 Y N 5.569 125.895 120.300 0.044 0.000 2.468 439 Y HA 0.355 4.905 4.550 0.000 0.000 0.342 439 Y C -1.808 174.128 175.900 0.060 0.000 1.021 439 Y CA -1.891 56.237 58.100 0.048 0.000 1.079 439 Y CB 1.277 39.759 38.460 0.037 0.000 1.226 439 Y HN 0.377 nan 8.280 nan 0.000 0.460 440 P HA -0.026 nan 4.420 nan 0.000 0.251 440 P C 1.141 178.536 177.300 0.159 0.000 1.223 440 P CA 0.778 64.032 63.100 0.257 0.000 0.796 440 P CB 0.269 32.145 31.700 0.293 0.000 1.068 441 S N 0.530 116.266 115.700 0.060 0.000 2.442 441 S HA -0.178 4.293 4.470 0.000 0.000 0.236 441 S C 0.971 175.553 174.600 -0.030 0.000 1.007 441 S CA 0.632 58.840 58.200 0.014 0.000 0.965 441 S CB -1.294 61.822 63.200 -0.141 0.000 0.773 441 S HN 0.241 nan 8.310 nan 0.000 0.504 442 E N 1.120 121.214 120.200 -0.177 0.000 2.389 442 E HA -0.220 4.131 4.350 0.000 0.000 0.243 442 E C -0.430 176.074 176.600 -0.159 0.000 1.154 442 E CA 0.704 56.943 56.400 -0.269 0.000 0.723 442 E CB -1.914 27.743 29.700 -0.072 0.000 1.261 442 E HN 0.959 nan 8.360 nan 0.000 0.390 443 Q N -0.504 119.165 119.800 -0.219 0.000 2.235 443 Q HA 0.574 4.914 4.340 0.000 0.000 0.250 443 Q C -0.423 175.547 176.000 -0.050 0.000 0.909 443 Q CA -0.551 55.177 55.803 -0.125 0.000 0.910 443 Q CB 1.612 30.170 28.738 -0.300 0.000 1.223 443 Q HN -0.067 nan 8.270 nan 0.000 0.432 444 S N 1.871 117.633 115.700 0.104 0.000 2.461 444 S HA 0.364 4.834 4.470 0.000 0.000 0.322 444 S C -0.628 174.040 174.600 0.113 0.000 1.063 444 S CA -0.723 57.552 58.200 0.125 0.000 1.120 444 S CB 0.226 63.558 63.200 0.220 0.000 0.968 444 S HN 0.633 nan 8.310 nan 0.000 0.467 445 C N 3.386 122.699 119.300 0.021 0.000 2.349 445 C HA 0.640 5.100 4.460 0.000 0.000 0.361 445 C C 0.341 175.293 174.990 -0.063 0.000 1.189 445 C CA -1.075 57.927 59.018 -0.028 0.000 2.155 445 C CB -0.032 27.679 27.740 -0.048 0.000 2.336 445 C HN 0.706 nan 8.230 nan 0.000 0.540 446 I N 1.614 122.129 120.570 -0.091 0.000 2.404 446 I HA 0.416 4.586 4.170 0.000 0.000 0.293 446 I C -0.129 175.912 176.117 -0.127 0.000 0.992 446 I CA -0.378 60.858 61.300 -0.107 0.000 1.149 446 I CB 1.571 39.510 38.000 -0.102 0.000 1.315 446 I HN 0.518 nan 8.210 nan 0.000 0.446 447 V N 5.782 125.602 119.914 -0.155 0.000 2.383 447 V HA 0.308 4.428 4.120 0.000 0.000 0.275 447 V C 0.247 176.254 176.094 -0.144 0.000 1.036 447 V CA -0.054 62.145 62.300 -0.169 0.000 0.889 447 V CB 1.334 33.016 31.823 -0.235 0.000 0.985 447 V HN 0.925 nan 8.190 nan 0.000 0.459 448 D N 4.517 124.844 120.400 -0.122 0.000 2.449 448 D HA 0.185 4.826 4.640 0.000 0.000 0.210 448 D C 0.118 176.358 176.300 -0.101 0.000 1.094 448 D CA 0.187 54.124 54.000 -0.105 0.000 0.846 448 D CB 0.472 41.219 40.800 -0.088 0.000 1.003 448 D HN 0.487 nan 8.370 nan 0.000 0.504 449 K N 0.614 120.951 120.400 -0.105 0.000 2.468 449 K HA 0.447 4.767 4.320 0.000 0.000 0.252 449 K C -0.765 175.770 176.600 -0.108 0.000 0.932 449 K CA -0.545 55.682 56.287 -0.100 0.000 0.794 449 K CB 2.805 35.256 32.500 -0.081 0.000 1.241 449 K HN 0.020 nan 8.250 nan 0.000 0.428 450 I N 3.111 123.613 120.570 -0.113 0.000 2.388 450 I HA 0.194 4.364 4.170 0.000 0.000 0.281 450 I C 0.091 176.162 176.117 -0.077 0.000 1.046 450 I CA -0.566 60.672 61.300 -0.102 0.000 1.187 450 I CB 1.159 39.082 38.000 -0.128 0.000 1.351 450 I HN 0.275 nan 8.210 nan 0.000 0.472 451 Q N 3.850 123.618 119.800 -0.053 0.000 2.299 451 Q HA 0.621 4.962 4.340 0.000 0.000 0.246 451 Q C -0.557 175.426 176.000 -0.029 0.000 0.935 451 Q CA -0.099 55.678 55.803 -0.043 0.000 0.887 451 Q CB 2.823 31.545 28.738 -0.026 0.000 1.223 451 Q HN 0.519 nan 8.270 nan 0.000 0.439 452 V N 0.278 120.165 119.914 -0.044 0.000 3.156 452 V HA 0.830 4.950 4.120 0.000 0.000 0.306 452 V C -0.984 175.051 176.094 -0.099 0.000 1.468 452 V CA 0.411 62.672 62.300 -0.065 0.000 1.047 452 V CB 1.858 33.648 31.823 -0.055 0.000 1.078 452 V HN 1.011 nan 8.190 nan 0.000 0.468 453 G N 1.209 109.899 108.800 -0.183 0.000 2.746 453 G HA2 -0.121 3.839 3.960 0.000 0.000 0.685 453 G HA3 -0.121 3.839 3.960 0.000 0.000 0.685 453 G C 0.610 175.340 174.900 -0.284 0.000 1.350 453 G CA 0.357 45.341 45.100 -0.194 0.000 0.837 453 G HN 1.597 nan 8.290 nan 0.000 0.564 454 S N -0.640 114.957 115.700 -0.171 0.000 2.420 454 S HA -0.145 4.325 4.470 0.000 0.000 0.237 454 S C 2.144 176.743 174.600 -0.002 0.000 1.023 454 S CA 2.359 60.531 58.200 -0.048 0.000 0.991 454 S CB -0.211 63.041 63.200 0.087 0.000 0.792 454 S HN 0.634 nan 8.310 nan 0.000 0.488 455 Q N 0.158 119.955 119.800 -0.004 0.000 1.858 455 Q HA -0.129 4.212 4.340 0.000 0.000 0.224 455 Q C 1.372 177.383 176.000 0.019 0.000 0.980 455 Q CA 1.567 57.385 55.803 0.025 0.000 0.868 455 Q CB -0.147 28.622 28.738 0.051 0.000 0.920 455 Q HN 0.469 nan 8.270 nan 0.000 0.427 456 Q N -2.019 117.785 119.800 0.006 0.000 2.243 456 Q HA -0.240 4.100 4.340 0.000 0.000 0.208 456 Q C -0.470 175.548 176.000 0.031 0.000 0.722 456 Q CA 0.823 56.630 55.803 0.006 0.000 1.420 456 Q CB -1.021 27.707 28.738 -0.017 0.000 1.787 456 Q HN 0.489 nan 8.270 nan 0.000 0.653 463 E N 2.264 122.437 120.200 -0.045 0.000 2.283 463 E HA 0.319 4.669 4.350 0.000 0.000 0.278 463 E C -0.611 175.925 176.600 -0.107 0.000 1.027 463 E CA -0.086 56.259 56.400 -0.093 0.000 0.843 463 E CB 1.720 31.426 29.700 0.010 0.000 1.062 463 E HN 0.320 nan 8.360 nan 0.000 0.401 464 E N 1.030 121.158 120.200 -0.120 0.000 2.317 464 E HA 0.320 4.670 4.350 0.000 0.000 0.270 464 E C -0.775 175.780 176.600 -0.074 0.000 0.885 464 E CA -0.696 55.645 56.400 -0.100 0.000 0.760 464 E CB 2.161 31.789 29.700 -0.121 0.000 1.227 464 E HN 0.534 nan 8.360 nan 0.000 0.434 465 T N -2.025 112.481 114.554 -0.080 0.000 2.927 465 T HA 0.337 4.687 4.350 0.000 0.000 0.286 465 T C -0.143 174.452 174.700 -0.175 0.000 1.040 465 T CA -0.701 61.345 62.100 -0.089 0.000 1.010 465 T CB 1.313 70.147 68.868 -0.058 0.000 1.177 465 T HN 0.233 nan 8.240 nan 0.000 0.546 466 D N -0.113 120.122 120.400 -0.275 0.000 2.398 466 D HA 0.300 4.940 4.640 0.000 0.000 0.210 466 D C -0.263 175.702 176.300 -0.558 0.000 1.094 466 D CA 0.307 54.076 54.000 -0.386 0.000 0.839 466 D CB 0.741 41.253 40.800 -0.480 0.000 0.963 466 D HN 0.364 nan 8.370 nan 0.000 0.506 467 V N 1.038 120.548 119.914 -0.673 0.000 2.663 467 V HA 0.474 4.594 4.120 0.000 0.000 0.286 467 V C -0.488 175.230 176.094 -0.627 0.000 1.085 467 V CA -1.251 60.557 62.300 -0.820 0.000 0.916 467 V CB 1.593 32.548 31.823 -1.448 0.000 1.039 467 V HN 0.061 nan 8.190 nan 0.000 0.453 468 A N 6.342 128.976 122.820 -0.310 0.000 2.309 468 A HA 0.961 5.281 4.320 0.000 0.000 0.298 468 A C -0.283 177.270 177.584 -0.052 0.000 1.165 468 A CA -0.424 51.542 52.037 -0.119 0.000 0.821 468 A CB 0.806 19.790 19.000 -0.026 0.000 1.102 468 A HN 1.176 nan 8.150 nan 0.000 0.500 469 I N -0.651 119.939 120.570 0.034 0.000 3.108 469 I HA 0.568 4.738 4.170 0.000 0.000 0.312 469 I C 0.007 176.175 176.117 0.086 0.000 1.095 469 I CA -1.231 60.114 61.300 0.075 0.000 1.000 469 I CB 1.766 39.833 38.000 0.113 0.000 1.229 469 I HN 0.713 nan 8.210 nan 0.000 0.454 470 K N 1.672 122.119 120.400 0.078 0.000 2.530 470 K HA 0.183 4.503 4.320 0.000 0.000 0.280 470 K C 0.826 177.465 176.600 0.064 0.000 1.004 470 K CA 1.627 57.944 56.287 0.050 0.000 1.071 470 K CB -0.076 32.446 32.500 0.037 0.000 0.876 470 K HN 1.096 nan 8.250 nan 0.000 0.487 471 G N 3.210 112.036 108.800 0.044 0.000 2.308 471 G HA2 -0.220 3.740 3.960 0.000 0.000 0.221 471 G HA3 -0.220 3.740 3.960 0.000 0.000 0.221 471 G C -0.446 174.551 174.900 0.161 0.000 1.032 471 G CA 0.080 45.256 45.100 0.126 0.000 0.623 471 G HN 0.747 nan 8.290 nan 0.000 0.506 472 D N 1.021 121.446 120.400 0.041 0.000 2.533 472 D HA 0.342 4.982 4.640 0.000 0.000 0.236 472 D C 0.259 176.594 176.300 0.058 0.000 1.137 472 D CA 0.489 54.464 54.000 -0.041 0.000 0.867 472 D CB 0.085 40.876 40.800 -0.014 0.000 1.170 472 D HN 0.235 nan 8.370 nan 0.000 0.474 473 F N 1.594 121.503 119.950 -0.067 0.000 2.411 473 F HA 0.307 4.834 4.527 0.001 0.000 0.350 473 F C 0.938 176.764 175.800 0.043 0.000 1.114 473 F CA -0.527 57.500 58.000 0.046 0.000 1.135 473 F CB 1.006 40.110 39.000 0.173 0.000 1.120 473 F HN 0.066 nan 8.300 nan 0.000 0.495 474 V N 0.106 120.147 119.914 0.212 0.000 3.202 474 V HA 0.720 4.840 4.120 0.000 0.000 0.306 474 V C -0.869 175.345 176.094 0.201 0.000 1.283 474 V CA -0.680 61.719 62.300 0.164 0.000 1.065 474 V CB 2.047 33.947 31.823 0.128 0.000 1.079 474 V HN 0.525 nan 8.190 nan 0.000 0.448 475 T N 2.756 117.383 114.554 0.121 0.000 2.812 475 T HA 0.696 5.047 4.350 0.000 0.000 0.282 475 T C -0.589 174.131 174.700 0.033 0.000 0.990 475 T CA -0.279 61.885 62.100 0.108 0.000 0.960 475 T CB 1.071 69.979 68.868 0.067 0.000 0.948 475 T HN 0.705 nan 8.240 nan 0.000 0.438 476 L N 3.089 124.313 121.223 0.001 0.000 2.289 476 L HA 0.532 4.872 4.340 0.000 0.000 0.285 476 L C 0.453 177.280 176.870 -0.071 0.000 1.049 476 L CA -0.824 53.958 54.840 -0.096 0.000 0.804 476 L CB 1.121 43.045 42.059 -0.225 0.000 1.195 476 L HN 0.408 nan 8.230 nan 0.000 0.428 477 K N 5.037 125.388 120.400 -0.081 0.000 2.264 477 K HA 0.512 4.832 4.320 0.000 0.000 0.277 477 K C -1.194 175.350 176.600 -0.092 0.000 1.067 477 K CA -0.443 55.801 56.287 -0.071 0.000 0.900 477 K CB 0.638 33.100 32.500 -0.063 0.000 1.124 477 K HN 0.578 nan 8.250 nan 0.000 0.469 478 L N 4.551 125.721 121.223 -0.090 0.000 2.317 478 L HA 0.505 4.845 4.340 0.000 0.000 0.281 478 L C 0.159 176.967 176.870 -0.105 0.000 1.024 478 L CA -1.010 53.769 54.840 -0.103 0.000 0.810 478 L CB 1.743 43.743 42.059 -0.098 0.000 1.240 478 L HN 0.575 nan 8.230 nan 0.000 0.427 479 R N 2.304 122.738 120.500 -0.110 0.000 2.474 479 R HA 0.360 4.700 4.340 0.000 0.000 0.295 479 R C -0.262 175.962 176.300 -0.126 0.000 0.980 479 R CA -0.640 55.388 56.100 -0.119 0.000 0.934 479 R CB 1.008 31.242 30.300 -0.110 0.000 1.101 479 R HN 0.470 nan 8.270 nan 0.000 0.469 480 K N -0.425 119.880 120.400 -0.159 0.000 3.299 480 K HA -0.171 4.150 4.320 0.000 0.000 0.284 480 K C -1.101 175.445 176.600 -0.091 0.000 1.235 480 K CA 0.751 56.956 56.287 -0.137 0.000 0.833 480 K CB -1.142 31.300 32.500 -0.098 0.000 1.330 480 K HN 0.690 nan 8.250 nan 0.000 0.510 481 A N 0.542 123.228 122.820 -0.224 0.000 2.324 481 A HA 0.690 5.010 4.320 0.000 0.000 0.330 481 A C -0.862 176.568 177.584 -0.257 0.000 1.165 481 A CA -0.451 51.518 52.037 -0.113 0.000 0.813 481 A CB 0.434 19.381 19.000 -0.089 0.000 1.197 481 A HN 0.260 nan 8.150 nan 0.000 0.484 482 Y N 2.376 122.623 120.300 -0.088 0.000 2.863 482 Y HA 0.340 4.890 4.550 0.000 0.000 0.348 482 Y C -2.035 173.836 175.900 -0.049 0.000 1.028 482 Y CA -2.267 55.817 58.100 -0.026 0.000 1.213 482 Y CB 1.085 39.602 38.460 0.096 0.000 1.120 482 Y HN 0.539 nan 8.280 nan 0.000 0.598 483 P HA -0.221 nan 4.420 nan 0.000 0.218 483 P C 0.749 178.085 177.300 0.060 0.000 1.146 483 P CA 1.724 64.849 63.100 0.041 0.000 0.820 483 P CB 0.407 32.121 31.700 0.023 0.000 0.778 484 E N -0.979 119.279 120.200 0.097 0.000 2.204 484 E HA -0.150 4.201 4.350 0.000 0.000 0.195 484 E C 0.970 177.622 176.600 0.086 0.000 0.990 484 E CA 1.119 57.575 56.400 0.095 0.000 0.821 484 E CB -0.612 29.162 29.700 0.123 0.000 0.750 484 E HN 0.268 nan 8.360 nan 0.000 0.477 485 D N -0.379 120.070 120.400 0.081 0.000 2.462 485 D HA 0.233 4.873 4.640 0.000 0.000 0.221 485 D C -0.329 175.971 176.300 0.001 0.000 1.173 485 D CA -0.065 53.966 54.000 0.052 0.000 0.831 485 D CB 0.430 41.278 40.800 0.080 0.000 1.001 485 D HN 0.117 nan 8.370 nan 0.000 0.499 486 I N 0.423 121.001 120.570 0.014 0.000 2.562 486 I HA 0.381 4.551 4.170 0.000 0.000 0.301 486 I C 0.051 176.191 176.117 0.038 0.000 1.003 486 I CA -0.635 60.676 61.300 0.020 0.000 1.127 486 I CB 1.923 39.934 38.000 0.018 0.000 1.304 486 I HN -0.330 nan 8.210 nan 0.000 0.446 487 Q N 3.073 122.900 119.800 0.046 0.000 2.534 487 Q HA 0.342 4.683 4.340 0.000 0.000 0.290 487 Q C -1.180 174.848 176.000 0.046 0.000 0.991 487 Q CA -0.943 54.887 55.803 0.045 0.000 0.783 487 Q CB 2.735 31.500 28.738 0.044 0.000 1.470 487 Q HN 0.562 nan 8.270 nan 0.000 0.406 488 N N -0.007 118.717 118.700 0.039 0.000 2.412 488 N HA 0.032 4.772 4.740 0.000 0.000 0.254 488 N C 0.693 176.218 175.510 0.025 0.000 1.232 488 N CA 1.419 54.487 53.050 0.030 0.000 0.880 488 N CB 0.489 38.993 38.487 0.030 0.000 1.076 488 N HN 0.933 nan 8.380 nan 0.000 0.458 489 G N 1.352 110.156 108.800 0.007 0.000 2.199 489 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 489 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 489 G C 0.026 174.938 174.900 0.021 0.000 0.982 489 G CA -0.042 45.060 45.100 0.003 0.000 0.632 489 G HN 0.586 nan 8.290 nan 0.000 0.529 490 D N -0.473 119.953 120.400 0.044 0.000 2.352 490 D HA 0.521 5.161 4.640 0.000 0.000 0.238 490 D C 0.242 176.588 176.300 0.076 0.000 1.286 490 D CA 0.277 54.323 54.000 0.077 0.000 0.923 490 D CB 0.690 41.543 40.800 0.087 0.000 1.146 490 D HN 0.206 nan 8.370 nan 0.000 0.471 491 L N 0.330 121.632 121.223 0.132 0.000 2.438 491 L HA 0.591 4.931 4.340 0.000 0.000 0.270 491 L C -0.988 176.026 176.870 0.239 0.000 0.972 491 L CA -0.530 54.388 54.840 0.130 0.000 0.831 491 L CB 1.496 43.604 42.059 0.081 0.000 1.273 491 L HN 0.421 nan 8.230 nan 0.000 0.405 492 A N 3.203 126.151 122.820 0.214 0.000 2.340 492 A HA 1.029 5.349 4.320 0.000 0.000 0.331 492 A C -0.751 176.929 177.584 0.161 0.000 1.140 492 A CA 0.179 52.358 52.037 0.237 0.000 0.801 492 A CB 1.507 20.662 19.000 0.258 0.000 1.234 492 A HN 1.037 nan 8.150 nan 0.000 0.469 493 A N 0.458 123.443 122.820 0.275 0.000 2.593 493 A HA 0.764 5.085 4.320 0.000 0.000 0.290 493 A C 0.070 177.869 177.584 0.359 0.000 1.126 493 A CA -0.423 51.743 52.037 0.215 0.000 0.695 493 A CB 0.306 19.377 19.000 0.118 0.000 1.290 493 A HN 1.234 nan 8.150 nan 0.000 0.414 494 S N -0.035 115.856 115.700 0.318 0.000 2.553 494 S HA 0.141 4.612 4.470 0.000 0.000 0.293 494 S C 1.803 176.539 174.600 0.227 0.000 1.296 494 S CA 0.245 58.588 58.200 0.237 0.000 1.046 494 S CB 0.707 64.029 63.200 0.203 0.000 0.810 494 S HN 1.698 nan 8.310 nan 0.000 0.505 495 V N -0.009 119.995 119.914 0.150 0.000 2.626 495 V HA -0.112 4.008 4.120 0.000 0.000 0.252 495 V C 1.331 177.509 176.094 0.139 0.000 1.067 495 V CA 1.722 64.102 62.300 0.134 0.000 1.081 495 V CB -0.851 31.022 31.823 0.084 0.000 0.686 495 V HN 0.883 nan 8.190 nan 0.000 0.468 496 D N -1.636 118.847 120.400 0.139 0.000 2.325 496 D HA 0.038 4.679 4.640 0.000 0.000 0.225 496 D C 0.311 176.699 176.300 0.147 0.000 1.096 496 D CA -0.339 53.730 54.000 0.115 0.000 0.844 496 D CB -0.590 40.261 40.800 0.085 0.000 0.925 496 D HN 0.640 nan 8.370 nan 0.000 0.513 497 Y N 1.728 122.065 120.300 0.062 0.000 2.335 497 Y HA 0.382 4.933 4.550 0.000 0.000 0.339 497 Y C 0.176 176.076 175.900 -0.001 0.000 0.987 497 Y CA -0.849 57.271 58.100 0.033 0.000 1.140 497 Y CB 1.369 39.854 38.460 0.041 0.000 1.173 497 Y HN -0.026 nan 8.280 nan 0.000 0.486 498 S N 1.648 117.082 115.700 -0.444 0.000 2.499 498 S HA 0.238 4.708 4.470 0.000 0.000 0.238 498 S C 0.035 174.319 174.600 -0.527 0.000 1.205 498 S CA -0.342 57.656 58.200 -0.337 0.000 1.203 498 S CB 0.180 63.290 63.200 -0.151 0.000 0.954 498 S HN 0.538 nan 8.310 nan 0.000 0.484 499 S N 0.800 116.014 115.700 -0.810 0.000 2.578 499 S HA 0.385 4.856 4.470 0.000 0.000 0.228 499 S C 0.419 174.645 174.600 -0.623 0.000 1.022 499 S CA -0.409 57.427 58.200 -0.605 0.000 0.967 499 S CB 0.059 62.958 63.200 -0.503 0.000 0.914 499 S HN 0.582 nan 8.310 nan 0.000 0.515 500 I N 3.540 123.729 120.570 -0.635 0.000 2.496 500 I HA 0.233 4.404 4.170 0.000 0.000 0.285 500 I C 0.101 175.682 176.117 -0.893 0.000 1.080 500 I CA 0.206 61.122 61.300 -0.641 0.000 1.404 500 I CB 0.383 37.931 38.000 -0.754 0.000 1.403 500 I HN 0.228 nan 8.210 nan 0.000 0.539 501 H N 3.377 122.312 119.070 -0.226 0.000 2.980 501 H HA 0.434 4.990 4.556 0.000 0.000 0.367 501 H C -1.020 174.224 175.328 -0.139 0.000 1.206 501 H CA -0.811 55.134 56.048 -0.172 0.000 1.126 501 H CB 2.035 31.712 29.762 -0.142 0.000 1.838 501 H HN 0.427 nan 8.280 nan 0.000 0.552 502 S N 0.331 116.008 115.700 -0.039 0.000 2.549 502 S HA 0.843 5.313 4.470 0.000 0.000 0.297 502 S C -0.230 174.173 174.600 -0.329 0.000 1.115 502 S CA -0.633 57.467 58.200 -0.166 0.000 1.059 502 S CB 2.002 65.025 63.200 -0.296 0.000 1.046 502 S HN 0.793 nan 8.310 nan 0.000 0.506 503 A N 1.151 123.818 122.820 -0.255 0.000 2.612 503 A HA 0.590 4.910 4.320 0.000 0.000 0.293 503 A C 0.098 177.678 177.584 -0.007 0.000 1.075 503 A CA -0.557 51.352 52.037 -0.213 0.000 0.680 503 A CB 1.003 20.026 19.000 0.038 0.000 1.279 503 A HN 0.600 nan 8.150 nan 0.000 0.411 504 Q N -0.445 119.353 119.800 -0.004 0.000 2.165 504 Q HA 0.085 4.425 4.340 0.000 0.000 0.197 504 Q C 0.124 176.094 176.000 -0.049 0.000 0.952 504 Q CA 1.352 57.233 55.803 0.130 0.000 0.848 504 Q CB 0.135 28.951 28.738 0.130 0.000 0.931 504 Q HN 0.780 nan 8.270 nan 0.000 0.470 505 C N 1.228 120.479 119.300 -0.081 0.000 2.456 505 C HA 0.743 5.203 4.460 0.000 0.000 0.325 505 C C -0.385 174.545 174.990 -0.100 0.000 1.217 505 C CA -0.991 57.909 59.018 -0.196 0.000 1.687 505 C CB 0.197 27.874 27.740 -0.105 0.000 2.270 505 C HN 0.347 nan 8.230 nan 0.000 0.499 506 F N -0.243 119.716 119.950 0.015 0.000 2.711 506 F HA 0.797 5.324 4.527 0.000 0.000 0.313 506 F C -1.097 174.721 175.800 0.030 0.000 1.141 506 F CA -1.397 56.609 58.000 0.009 0.000 0.941 506 F CB 0.391 39.397 39.000 0.010 0.000 1.349 506 F HN 0.240 nan 8.300 nan 0.000 0.464 507 V N 2.552 122.650 119.914 0.306 0.000 2.472 507 V HA 0.511 4.631 4.120 0.000 0.000 0.290 507 V C -0.699 175.566 176.094 0.284 0.000 1.037 507 V CA -0.546 61.888 62.300 0.222 0.000 0.908 507 V CB 1.404 33.313 31.823 0.144 0.000 0.985 507 V HN 0.587 nan 8.190 nan 0.000 0.454 508 L N 3.709 125.083 121.223 0.253 0.000 2.307 508 L HA 0.426 4.766 4.340 0.000 0.000 0.284 508 L C 0.335 177.310 176.870 0.173 0.000 1.023 508 L CA -0.129 54.830 54.840 0.198 0.000 0.810 508 L CB 1.434 43.589 42.059 0.159 0.000 1.231 508 L HN 0.757 nan 8.230 nan 0.000 0.423 509 E N 3.654 123.944 120.200 0.151 0.000 1.944 509 E HA 0.232 4.583 4.350 0.000 0.000 0.272 509 E C -1.115 175.415 176.600 -0.118 0.000 1.195 509 E CA -0.408 55.977 56.400 -0.025 0.000 0.926 509 E CB 0.365 30.100 29.700 0.058 0.000 1.051 509 E HN 0.423 nan 8.360 nan 0.000 0.404 510 L N 4.334 125.450 121.223 -0.178 0.000 2.295 510 L HA 0.412 4.753 4.340 0.000 0.000 0.285 510 L C -0.652 176.089 176.870 -0.216 0.000 1.035 510 L CA -0.042 54.694 54.840 -0.174 0.000 0.806 510 L CB 2.060 44.020 42.059 -0.166 0.000 1.214 510 L HN 0.374 nan 8.230 nan 0.000 0.426 511 T N 3.035 117.443 114.554 -0.243 0.000 2.812 511 T HA 0.409 4.759 4.350 0.000 0.000 0.282 511 T C -0.605 173.806 174.700 -0.481 0.000 0.990 511 T CA -0.299 61.645 62.100 -0.260 0.000 0.960 511 T CB 1.257 70.022 68.868 -0.171 0.000 0.948 511 T HN 0.654 nan 8.240 nan 0.000 0.438 512 T N 3.229 117.547 114.554 -0.393 0.000 2.823 512 T HA 0.695 5.045 4.350 0.000 0.000 0.279 512 T C -0.449 174.056 174.700 -0.325 0.000 0.998 512 T CA -0.550 61.262 62.100 -0.480 0.000 0.994 512 T CB 0.184 68.915 68.868 -0.230 0.000 0.960 512 T HN 0.277 nan 8.240 nan 0.000 0.448 513 F N 1.408 121.350 119.950 -0.013 0.000 2.317 513 F HA 0.516 5.044 4.527 0.001 0.000 0.266 513 F C 1.292 177.099 175.800 0.013 0.000 0.913 513 F CA -1.010 56.992 58.000 0.003 0.000 1.117 513 F CB -0.166 38.839 39.000 0.008 0.000 1.980 513 F HN 0.409 nan 8.300 nan 0.000 0.600 517 R N 0.962 121.483 120.500 0.035 0.000 2.787 517 R HA 0.723 5.063 4.340 0.000 0.000 0.271 517 R C -2.418 173.904 176.300 0.037 0.000 0.993 517 R CA -1.342 54.775 56.100 0.028 0.000 0.993 517 R CB 0.745 31.061 30.300 0.027 0.000 1.155 517 R HN 0.009 nan 8.270 nan 0.000 0.486 518 P HA 0.193 nan 4.420 nan 0.000 0.276 518 P C -0.822 176.515 177.300 0.063 0.000 1.261 518 P CA -0.568 62.578 63.100 0.077 0.000 0.800 518 P CB 0.544 32.316 31.700 0.121 0.000 1.066 519 L N 0.726 121.986 121.223 0.062 0.000 2.326 519 L HA 0.430 4.770 4.340 0.000 0.000 0.278 519 L C 0.100 177.007 176.870 0.061 0.000 1.092 519 L CA -0.335 54.528 54.840 0.038 0.000 0.810 519 L CB 0.169 42.216 42.059 -0.020 0.000 1.153 519 L HN 0.178 nan 8.230 nan 0.000 0.439 520 L N 3.166 124.424 121.223 0.058 0.000 2.327 520 L HA 0.551 4.891 4.340 0.000 0.000 0.258 520 L C -2.401 174.497 176.870 0.046 0.000 1.024 520 L CA -2.216 52.658 54.840 0.057 0.000 0.825 520 L CB 2.119 44.210 42.059 0.054 0.000 1.386 520 L HN 0.302 nan 8.230 nan 0.000 0.417 521 P HA 0.059 nan 4.420 nan 0.000 0.260 521 P C 0.647 177.965 177.300 0.030 0.000 1.185 521 P CA 1.090 64.205 63.100 0.025 0.000 0.763 521 P CB 0.500 32.209 31.700 0.014 0.000 0.776 522 G N 2.041 110.862 108.800 0.035 0.000 2.254 522 G HA2 -0.224 3.737 3.960 0.000 0.000 0.225 522 G HA3 -0.224 3.737 3.960 0.000 0.000 0.225 522 G C 0.363 175.291 174.900 0.046 0.000 1.003 522 G CA -0.122 44.993 45.100 0.026 0.000 0.622 522 G HN 0.558 nan 8.290 nan 0.000 0.507 523 T N 4.544 119.145 114.554 0.079 0.000 2.778 523 T HA 0.426 4.776 4.350 0.000 0.000 0.282 523 T C -1.910 172.895 174.700 0.176 0.000 0.983 523 T CA 0.560 62.730 62.100 0.115 0.000 1.193 523 T CB 1.398 70.341 68.868 0.125 0.000 0.938 523 T HN 0.322 nan 8.240 nan 0.000 0.523 524 P HA 0.707 nan 4.420 nan 0.000 0.280 524 P C -0.800 176.614 177.300 0.190 0.000 1.272 524 P CA -0.664 62.448 63.100 0.021 0.000 0.819 524 P CB 0.758 32.431 31.700 -0.046 0.000 1.122 525 F N -2.549 117.408 119.950 0.012 0.000 3.122 525 F HA 0.618 5.145 4.527 0.000 0.000 0.325 525 F C -1.869 173.939 175.800 0.013 0.000 1.162 525 F CA -1.306 56.711 58.000 0.029 0.000 0.876 525 F CB 0.092 39.117 39.000 0.042 0.000 1.429 525 F HN -0.086 nan 8.300 nan 0.000 0.484 526 I N 2.441 123.157 120.570 0.243 0.000 2.354 526 I HA 0.469 4.639 4.170 0.000 0.000 0.292 526 I C -0.844 175.383 176.117 0.184 0.000 0.989 526 I CA -0.572 60.745 61.300 0.029 0.000 1.188 526 I CB 1.557 39.519 38.000 -0.063 0.000 1.342 526 I HN 0.616 nan 8.210 nan 0.000 0.457 527 L N 7.064 128.302 121.223 0.025 0.000 2.290 527 L HA 0.502 4.842 4.340 0.000 0.000 0.284 527 L C -1.131 175.669 176.870 -0.116 0.000 1.078 527 L CA 0.353 55.290 54.840 0.162 0.000 0.815 527 L CB 0.068 42.246 42.059 0.199 0.000 1.162 527 L HN 0.293 nan 8.230 nan 0.000 0.435 528 F N 6.245 126.272 119.950 0.128 0.000 2.421 528 F HA 0.605 5.132 4.527 0.001 0.000 0.337 528 F C 0.073 175.903 175.800 0.050 0.000 1.105 528 F CA -0.390 57.650 58.000 0.066 0.000 1.049 528 F CB 1.523 40.545 39.000 0.036 0.000 1.139 528 F HN 0.321 nan 8.300 nan 0.000 0.479 529 I N 3.038 123.712 120.570 0.172 0.000 2.651 529 I HA 0.504 4.675 4.170 0.000 0.000 0.287 529 I C 0.203 176.354 176.117 0.056 0.000 1.244 529 I CA -0.043 61.308 61.300 0.086 0.000 1.061 529 I CB 0.871 38.894 38.000 0.039 0.000 1.286 529 I HN 0.762 nan 8.210 nan 0.000 0.434 530 G N 5.336 114.155 108.800 0.032 0.000 2.651 530 G HA2 -0.341 3.619 3.960 0.000 0.000 0.315 530 G HA3 -0.341 3.619 3.960 0.000 0.000 0.315 530 G C 0.604 175.528 174.900 0.040 0.000 1.258 530 G CA 1.004 46.111 45.100 0.012 0.000 1.002 530 G HN 1.591 nan 8.290 nan 0.000 0.551 531 V N -1.938 117.992 119.914 0.028 0.000 3.444 531 V HA 0.602 4.722 4.120 0.000 0.000 0.308 531 V C 0.694 176.825 176.094 0.061 0.000 1.371 531 V CA 1.144 63.470 62.300 0.044 0.000 1.141 531 V CB -0.245 31.590 31.823 0.021 0.000 1.037 531 V HN 0.531 nan 8.190 nan 0.000 0.433 532 K N 1.738 122.174 120.400 0.059 0.000 2.156 532 K HA 0.653 4.973 4.320 0.000 0.000 0.250 532 K C -0.220 176.386 176.600 0.009 0.000 0.955 532 K CA -0.468 55.840 56.287 0.036 0.000 0.855 532 K CB 1.982 34.497 32.500 0.024 0.000 1.101 532 K HN 0.670 nan 8.250 nan 0.000 0.434 533 E N 1.647 121.796 120.200 -0.086 0.000 2.336 533 E HA 0.408 4.758 4.350 0.000 0.000 0.267 533 E C -1.463 174.987 176.600 -0.249 0.000 0.906 533 E CA -0.877 55.316 56.400 -0.345 0.000 0.781 533 E CB 2.184 31.519 29.700 -0.608 0.000 1.261 533 E HN 0.290 nan 8.360 nan 0.000 0.436 534 Q N 1.885 121.505 119.800 -0.300 0.000 2.378 534 Q HA 0.370 4.710 4.340 0.000 0.000 0.262 534 Q C -2.922 172.963 176.000 -0.192 0.000 0.978 534 Q CA -1.668 54.035 55.803 -0.167 0.000 0.918 534 Q CB 2.310 31.009 28.738 -0.066 0.000 1.415 534 Q HN 0.417 nan 8.270 nan 0.000 0.409 535 P HA 0.645 nan 4.420 nan 0.000 0.274 535 P C -1.440 175.685 177.300 -0.291 0.000 1.231 535 P CA -0.134 62.836 63.100 -0.216 0.000 0.790 535 P CB 1.281 32.889 31.700 -0.154 0.000 0.951 536 A N 1.962 124.470 122.820 -0.521 0.000 2.564 536 A HA 0.801 5.121 4.320 0.000 0.000 0.291 536 A C -1.351 175.705 177.584 -0.880 0.000 1.102 536 A CA -0.736 50.923 52.037 -0.629 0.000 0.660 536 A CB 1.443 20.081 19.000 -0.602 0.000 1.283 536 A HN 0.640 nan 8.150 nan 0.000 0.430 537 R N 0.109 120.291 120.500 -0.530 0.000 2.771 537 R HA 0.753 5.094 4.340 0.000 0.000 0.274 537 R C -0.999 175.326 176.300 0.041 0.000 0.987 537 R CA -0.842 55.117 56.100 -0.235 0.000 0.908 537 R CB 0.831 31.064 30.300 -0.112 0.000 1.213 537 R HN 0.441 nan 8.270 nan 0.000 0.468 538 I N 2.375 123.105 120.570 0.267 0.000 2.710 538 I HA -0.023 4.147 4.170 0.000 0.000 0.286 538 I C 1.085 177.233 176.117 0.052 0.000 1.181 538 I CA 0.486 61.890 61.300 0.173 0.000 1.430 538 I CB 0.961 39.039 38.000 0.130 0.000 1.367 538 I HN 0.921 nan 8.210 nan 0.000 0.577 539 K N 5.818 126.225 120.400 0.012 0.000 2.286 539 K HA 0.229 4.549 4.320 0.000 0.000 0.203 539 K C 0.396 176.991 176.600 -0.009 0.000 1.078 539 K CA 0.153 56.431 56.287 -0.013 0.000 0.957 539 K CB 0.759 33.234 32.500 -0.041 0.000 1.018 539 K HN 0.528 nan 8.250 nan 0.000 0.484 540 R N 0.766 121.259 120.500 -0.011 0.000 2.686 540 R HA 0.369 4.710 4.340 0.000 0.000 0.283 540 R C -1.668 174.618 176.300 -0.024 0.000 0.978 540 R CA -0.879 55.212 56.100 -0.016 0.000 0.897 540 R CB 1.754 32.043 30.300 -0.018 0.000 1.192 540 R HN -0.014 nan 8.270 nan 0.000 0.457 541 L N 4.207 125.402 121.223 -0.045 0.000 2.264 541 L HA 0.343 4.684 4.340 0.000 0.000 0.287 541 L C 0.833 177.649 176.870 -0.090 0.000 1.039 541 L CA 0.344 55.129 54.840 -0.092 0.000 0.829 541 L CB 1.091 43.068 42.059 -0.136 0.000 1.211 541 L HN 0.738 nan 8.230 nan 0.000 0.427 542 I N 0.841 121.377 120.570 -0.058 0.000 2.703 542 I HA 0.048 4.218 4.170 0.000 0.000 0.259 542 I C 0.224 176.325 176.117 -0.027 0.000 1.151 542 I CA 0.497 61.784 61.300 -0.021 0.000 1.470 542 I CB 0.210 38.231 38.000 0.035 0.000 1.112 542 I HN 0.748 nan 8.210 nan 0.000 0.437 543 S N -0.943 114.720 115.700 -0.063 0.000 2.756 543 S HA 0.255 4.725 4.470 0.000 0.000 0.295 543 S C -0.738 173.812 174.600 -0.084 0.000 0.945 543 S CA -0.965 57.205 58.200 -0.050 0.000 0.838 543 S CB 0.114 63.374 63.200 0.099 0.000 1.042 543 S HN -0.032 nan 8.310 nan 0.000 0.467 544 F N 1.213 121.178 119.950 0.025 0.000 2.480 544 F HA 0.527 5.054 4.527 0.000 0.000 0.319 544 F C 0.856 176.655 175.800 -0.001 0.000 1.230 544 F CA -0.466 57.521 58.000 -0.021 0.000 1.285 544 F CB 0.417 39.395 39.000 -0.036 0.000 1.208 544 F HN 0.546 nan 8.300 nan 0.000 0.579 545 I N 1.873 122.542 120.570 0.165 0.000 2.390 545 I HA 0.140 4.310 4.170 0.000 0.000 0.283 545 I C -0.035 176.121 176.117 0.065 0.000 1.016 545 I CA -0.515 60.823 61.300 0.063 0.000 1.151 545 I CB 0.917 38.835 38.000 -0.137 0.000 1.293 545 I HN 0.582 nan 8.210 nan 0.000 0.458 546 D N 5.587 126.033 120.400 0.077 0.000 2.049 546 D HA -0.011 4.629 4.640 0.000 0.000 0.240 546 D C 0.477 176.793 176.300 0.026 0.000 0.979 546 D CA 0.990 55.011 54.000 0.035 0.000 0.915 546 D CB 0.130 40.949 40.800 0.032 0.000 1.050 546 D HN 0.084 nan 8.370 nan 0.000 0.444 547 K N -1.259 119.163 120.400 0.036 0.000 2.208 547 K HA 0.534 4.854 4.320 0.000 0.000 0.247 547 K C 0.726 177.353 176.600 0.045 0.000 0.953 547 K CA -0.060 56.246 56.287 0.032 0.000 0.837 547 K CB 1.635 34.150 32.500 0.025 0.000 1.131 547 K HN 0.424 nan 8.250 nan 0.000 0.431 548 G N 2.251 111.076 108.800 0.042 0.000 3.024 548 G HA2 -0.405 3.556 3.960 0.000 0.000 0.339 548 G HA3 -0.405 3.556 3.960 0.000 0.000 0.339 548 G C 0.579 175.519 174.900 0.066 0.000 1.200 548 G CA 1.096 46.227 45.100 0.051 0.000 0.968 548 G HN 0.626 nan 8.290 nan 0.000 0.593 549 N N -0.075 118.681 118.700 0.093 0.000 2.142 549 N HA 0.253 4.993 4.740 0.000 0.000 0.233 549 N C 0.050 175.686 175.510 0.210 0.000 1.335 549 N CA 0.831 53.973 53.050 0.153 0.000 0.837 549 N CB 0.722 39.312 38.487 0.171 0.000 1.238 549 N HN 0.506 nan 8.380 nan 0.000 0.501 550 T N 0.553 115.193 114.554 0.143 0.000 2.919 550 T HA 0.368 4.718 4.350 0.000 0.000 0.302 550 T C 0.289 175.103 174.700 0.189 0.000 1.031 550 T CA -0.122 62.061 62.100 0.138 0.000 1.127 550 T CB 0.895 69.814 68.868 0.085 0.000 0.952 550 T HN 0.228 nan 8.240 nan 0.000 0.540 551 A N 3.748 126.679 122.820 0.185 0.000 2.807 551 A HA 0.432 4.753 4.320 0.000 0.000 0.307 551 A C 0.876 178.546 177.584 0.145 0.000 1.532 551 A CA -0.426 51.737 52.037 0.211 0.000 1.215 551 A CB -0.354 18.738 19.000 0.154 0.000 1.127 551 A HN 0.752 nan 8.150 nan 0.000 0.543 552 S N 1.153 116.945 115.700 0.153 0.000 2.715 552 S HA -0.066 4.404 4.470 0.000 0.000 0.318 552 S C 1.306 175.979 174.600 0.121 0.000 1.242 552 S CA 0.452 58.729 58.200 0.128 0.000 1.044 552 S CB 0.135 63.426 63.200 0.153 0.000 0.760 552 S HN 0.681 nan 8.310 nan 0.000 0.501 553 K N 2.630 123.080 120.400 0.084 0.000 2.504 553 K HA 0.034 4.354 4.320 0.000 0.000 0.195 553 K C 0.293 176.940 176.600 0.080 0.000 1.036 553 K CA 0.529 56.857 56.287 0.068 0.000 0.984 553 K CB 0.073 32.600 32.500 0.045 0.000 0.788 553 K HN 0.510 nan 8.250 nan 0.000 0.488 554 K N 1.951 122.415 120.400 0.106 0.000 2.447 554 K HA 0.021 4.342 4.320 0.000 0.000 0.281 554 K C -0.269 176.445 176.600 0.190 0.000 1.031 554 K CA 0.324 56.685 56.287 0.123 0.000 1.019 554 K CB 0.574 33.127 32.500 0.089 0.000 0.918 554 K HN -0.058 nan 8.250 nan 0.000 0.476 555 K N 2.294 122.773 120.400 0.131 0.000 2.295 555 K HA 0.235 4.555 4.320 0.000 0.000 0.270 555 K C -0.128 176.562 176.600 0.151 0.000 1.011 555 K CA -0.090 56.260 56.287 0.104 0.000 0.953 555 K CB 0.610 33.147 32.500 0.061 0.000 0.956 555 K HN 0.505 nan 8.250 nan 0.000 0.477 556 I N 3.302 123.889 120.570 0.028 0.000 2.493 556 I HA 0.235 4.405 4.170 0.000 0.000 0.279 556 I C 0.207 176.259 176.117 -0.108 0.000 1.045 556 I CA -0.500 60.735 61.300 -0.109 0.000 1.106 556 I CB 0.612 38.226 38.000 -0.644 0.000 1.216 556 I HN 0.579 nan 8.210 nan 0.000 0.459 557 R N 4.321 124.802 120.500 -0.032 0.000 2.265 557 R HA 0.226 4.566 4.340 0.000 0.000 0.194 557 R C -0.399 175.967 176.300 0.110 0.000 0.931 557 R CA 0.242 56.373 56.100 0.052 0.000 1.032 557 R CB -0.253 30.129 30.300 0.137 0.000 0.980 557 R HN 0.818 nan 8.270 nan 0.000 0.497 558 H N -2.902 116.181 119.070 0.021 0.000 3.079 558 H HA 0.473 5.029 4.556 0.000 0.000 0.356 558 H C -1.600 173.757 175.328 0.047 0.000 1.221 558 H CA -1.069 54.991 56.048 0.020 0.000 1.185 558 H CB 0.759 30.547 29.762 0.042 0.000 1.882 558 H HN -0.145 nan 8.280 nan 0.000 0.543 559 L N 2.952 124.211 121.223 0.060 0.000 2.265 559 L HA 0.750 5.090 4.340 0.000 0.000 0.289 559 L C 0.367 177.320 176.870 0.138 0.000 1.033 559 L CA 0.335 55.197 54.840 0.037 0.000 0.814 559 L CB 0.821 42.845 42.059 -0.059 0.000 1.203 559 L HN 1.031 nan 8.230 nan 0.000 0.423 560 G N 2.669 111.575 108.800 0.177 0.000 2.642 560 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 560 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 560 G C -0.714 174.236 174.900 0.083 0.000 1.345 560 G CA -0.627 44.571 45.100 0.162 0.000 1.043 560 G HN 0.613 nan 8.290 nan 0.000 0.528 561 S N 0.240 115.983 115.700 0.071 0.000 2.579 561 S HA 0.268 4.739 4.470 0.000 0.000 0.275 561 S C 0.249 174.876 174.600 0.045 0.000 1.345 561 S CA -0.230 58.002 58.200 0.053 0.000 1.031 561 S CB 0.793 64.032 63.200 0.065 0.000 0.892 561 S HN 0.560 nan 8.310 nan 0.000 0.529 562 K N 0.311 120.740 120.400 0.047 0.000 3.035 562 K HA -0.177 4.144 4.320 0.000 0.000 0.262 562 K C -0.275 176.336 176.600 0.017 0.000 1.024 562 K CA 0.970 57.286 56.287 0.048 0.000 0.748 562 K CB -1.649 30.884 32.500 0.055 0.000 1.247 562 K HN 0.752 nan 8.250 nan 0.000 0.482 563 Q N -0.202 119.600 119.800 0.004 0.000 2.572 563 Q HA 0.590 4.930 4.340 0.000 0.000 0.284 563 Q C -0.247 175.742 176.000 -0.018 0.000 1.091 563 Q CA -1.096 54.715 55.803 0.013 0.000 0.840 563 Q CB 2.055 30.845 28.738 0.086 0.000 1.433 563 Q HN 0.095 nan 8.270 nan 0.000 0.471 564 R N -0.365 120.140 120.500 0.007 0.000 2.621 564 R HA 0.838 5.179 4.340 0.000 0.000 0.284 564 R C -1.446 174.815 176.300 -0.065 0.000 0.998 564 R CA -0.674 55.381 56.100 -0.076 0.000 0.895 564 R CB 2.193 32.430 30.300 -0.106 0.000 1.195 564 R HN 0.688 nan 8.270 nan 0.000 0.450 565 A N 2.291 124.993 122.820 -0.197 0.000 2.606 565 A HA 0.662 4.982 4.320 0.000 0.000 0.293 565 A C -1.563 175.813 177.584 -0.347 0.000 1.082 565 A CA -0.754 51.137 52.037 -0.243 0.000 0.685 565 A CB 0.951 19.804 19.000 -0.245 0.000 1.284 565 A HN 0.491 nan 8.150 nan 0.000 0.408 566 F N 0.747 120.664 119.950 -0.056 0.000 2.427 566 F HA 0.543 5.070 4.527 0.001 0.000 0.352 566 F C 0.494 176.255 175.800 -0.065 0.000 1.100 566 F CA 0.050 58.026 58.000 -0.040 0.000 1.191 566 F CB 1.481 40.469 39.000 -0.020 0.000 1.128 566 F HN 0.281 nan 8.300 nan 0.000 0.533 567 V N 2.761 122.759 119.914 0.140 0.000 2.925 567 V HA 0.344 4.465 4.120 0.000 0.000 0.311 567 V C -0.843 175.292 176.094 0.069 0.000 1.104 567 V CA -0.967 61.363 62.300 0.050 0.000 0.954 567 V CB 2.307 34.125 31.823 -0.009 0.000 1.022 567 V HN 0.741 nan 8.190 nan 0.000 0.427 568 E N 4.007 124.224 120.200 0.028 0.000 2.151 568 E HA 0.520 4.870 4.350 0.000 0.000 0.275 568 E C -1.370 175.208 176.600 -0.037 0.000 0.936 568 E CA -0.576 55.824 56.400 0.000 0.000 0.777 568 E CB 1.249 30.939 29.700 -0.016 0.000 1.108 568 E HN 0.436 nan 8.360 nan 0.000 0.401 569 I N 3.239 123.729 120.570 -0.133 0.000 2.607 569 I HA 0.360 4.530 4.170 0.000 0.000 0.305 569 I C -0.082 175.816 176.117 -0.365 0.000 0.995 569 I CA -0.509 60.673 61.300 -0.197 0.000 1.148 569 I CB 1.581 39.431 38.000 -0.251 0.000 1.323 569 I HN 0.727 nan 8.210 nan 0.000 0.461 570 E N 4.969 125.010 120.200 -0.265 0.000 2.256 570 E HA 0.486 4.836 4.350 0.000 0.000 0.268 570 E C -1.583 174.888 176.600 -0.215 0.000 0.877 570 E CA -0.636 55.624 56.400 -0.235 0.000 0.757 570 E CB 2.070 31.692 29.700 -0.130 0.000 1.183 570 E HN 0.430 nan 8.360 nan 0.000 0.418 571 L N 5.431 126.568 121.223 -0.143 0.000 2.371 571 L HA 0.466 4.806 4.340 0.000 0.000 0.272 571 L C 0.301 177.127 176.870 -0.073 0.000 1.124 571 L CA -0.559 54.231 54.840 -0.083 0.000 0.816 571 L CB 0.598 42.693 42.059 0.059 0.000 1.129 571 L HN 0.516 nan 8.230 nan 0.000 0.448 572 I N -1.228 119.279 120.570 -0.106 0.000 2.740 572 I HA 0.438 4.609 4.170 0.000 0.000 0.303 572 I C -0.536 175.527 176.117 -0.090 0.000 1.044 572 I CA -0.804 60.441 61.300 -0.092 0.000 1.064 572 I CB 1.917 39.854 38.000 -0.106 0.000 1.249 572 I HN 0.689 nan 8.210 nan 0.000 0.433 573 E N 1.426 121.576 120.200 -0.083 0.000 2.230 573 E HA -0.133 4.218 4.350 0.000 0.000 0.206 573 E C -0.891 175.643 176.600 -0.110 0.000 1.309 573 E CA 0.089 56.436 56.400 -0.088 0.000 0.697 573 E CB -1.131 28.523 29.700 -0.076 0.000 1.146 573 E HN 0.453 nan 8.360 nan 0.000 0.363 574 V N 1.756 121.582 119.914 -0.146 0.000 2.427 574 V HA 0.004 4.124 4.120 0.000 0.000 0.268 574 V C 1.380 177.319 176.094 -0.258 0.000 1.046 574 V CA 0.025 62.199 62.300 -0.210 0.000 0.970 574 V CB 1.293 32.916 31.823 -0.333 0.000 1.001 574 V HN 0.260 nan 8.190 nan 0.000 0.476 575 K N 3.906 124.189 120.400 -0.194 0.000 2.262 575 K HA 0.177 4.498 4.320 0.000 0.000 0.200 575 K C 0.815 177.280 176.600 -0.225 0.000 1.049 575 K CA 0.546 56.728 56.287 -0.175 0.000 0.979 575 K CB 0.290 32.729 32.500 -0.103 0.000 0.773 575 K HN 0.601 nan 8.250 nan 0.000 0.474 576 R N -0.691 119.660 120.500 -0.249 0.000 2.594 576 R HA 0.128 4.468 4.340 0.000 0.000 0.265 576 R C -1.589 174.621 176.300 -0.149 0.000 1.070 576 R CA -0.573 55.400 56.100 -0.212 0.000 0.909 576 R CB 0.800 31.064 30.300 -0.061 0.000 1.243 576 R HN -0.044 nan 8.270 nan 0.000 0.455 577 W N 4.842 126.171 121.300 0.048 0.000 2.223 577 W HA 0.194 4.854 4.660 0.000 0.000 0.334 577 W C 0.498 177.054 176.519 0.061 0.000 1.334 577 W CA -0.659 56.721 57.345 0.060 0.000 1.246 577 W CB 0.522 30.027 29.460 0.074 0.000 1.184 577 W HN 0.222 nan 8.180 nan 0.000 0.563 578 I N 5.286 126.102 120.570 0.410 0.000 2.331 578 I HA 0.189 4.360 4.170 0.000 0.000 0.292 578 I C -2.040 174.185 176.117 0.179 0.000 0.998 578 I CA -2.362 59.076 61.300 0.230 0.000 1.267 578 I CB 0.582 38.687 38.000 0.175 0.000 1.386 578 I HN 0.005 nan 8.210 nan 0.000 0.476 579 P HA 0.344 nan 4.420 nan 0.000 0.271 579 P C -0.839 176.453 177.300 -0.012 0.000 1.216 579 P CA -0.019 63.117 63.100 0.060 0.000 0.771 579 P CB 0.697 32.448 31.700 0.084 0.000 0.864 580 L N 2.972 124.157 121.223 -0.063 0.000 2.388 580 L HA 0.620 4.960 4.340 0.000 0.000 0.264 580 L C -0.656 176.145 176.870 -0.115 0.000 0.998 580 L CA -1.046 53.724 54.840 -0.118 0.000 0.817 580 L CB 1.972 43.924 42.059 -0.179 0.000 1.338 580 L HN 0.175 nan 8.230 nan 0.000 0.414 581 L N 1.421 122.572 121.223 -0.121 0.000 2.386 581 L HA 0.615 4.955 4.340 0.000 0.000 0.271 581 L C 0.131 176.932 176.870 -0.115 0.000 0.993 581 L CA -0.071 54.718 54.840 -0.085 0.000 0.819 581 L CB 2.279 44.301 42.059 -0.061 0.000 1.294 581 L HN 0.738 nan 8.230 nan 0.000 0.414 582 T N 0.977 115.466 114.554 -0.109 0.000 2.899 582 T HA 0.467 4.817 4.350 0.000 0.000 0.295 582 T C 1.161 175.721 174.700 -0.234 0.000 1.033 582 T CA -0.074 61.892 62.100 -0.224 0.000 1.084 582 T CB 1.163 69.829 68.868 -0.337 0.000 0.979 582 T HN 0.747 nan 8.240 nan 0.000 0.532 583 A N 1.209 123.865 122.820 -0.274 0.000 2.172 583 A HA -0.063 4.257 4.320 0.000 0.000 0.216 583 A C 2.045 179.575 177.584 -0.090 0.000 1.154 583 A CA 0.934 52.883 52.037 -0.147 0.000 0.701 583 A CB -1.040 17.906 19.000 -0.090 0.000 0.789 583 A HN 1.022 nan 8.150 nan 0.000 0.465 584 H N -0.627 118.463 119.070 0.035 0.000 2.428 584 H HA -0.011 4.545 4.556 0.000 0.000 0.296 584 H C 1.250 176.602 175.328 0.041 0.000 1.062 584 H CA 1.099 57.170 56.048 0.037 0.000 1.350 584 H CB -0.262 29.520 29.762 0.033 0.000 1.403 584 H HN 0.453 nan 8.280 nan 0.000 0.533 585 E N 0.983 121.255 120.200 0.121 0.000 2.107 585 E HA -0.042 4.308 4.350 0.000 0.000 0.191 585 E C 0.668 177.321 176.600 0.089 0.000 0.982 585 E CA 0.408 56.885 56.400 0.128 0.000 0.809 585 E CB 0.193 29.971 29.700 0.130 0.000 0.756 585 E HN 0.427 nan 8.360 nan 0.000 0.459 586 N N -0.020 118.704 118.700 0.039 0.000 2.554 586 N HA -0.036 4.704 4.740 0.000 0.000 0.271 586 N C -0.631 174.882 175.510 0.006 0.000 1.081 586 N CA -0.040 53.020 53.050 0.016 0.000 0.994 586 N CB 1.735 40.211 38.487 -0.018 0.000 1.641 586 N HN -0.246 nan 8.380 nan 0.000 0.511 587 D N 2.137 122.556 120.400 0.031 0.000 2.224 587 D HA 0.016 4.657 4.640 0.000 0.000 0.205 587 D C 1.590 177.907 176.300 0.028 0.000 0.965 587 D CA 1.273 55.301 54.000 0.047 0.000 0.852 587 D CB 0.559 41.420 40.800 0.102 0.000 0.947 587 D HN 0.440 nan 8.370 nan 0.000 0.494 588 R N -0.337 120.170 120.500 0.012 0.000 2.052 588 R HA 0.247 4.588 4.340 0.000 0.000 0.224 588 R C 2.163 178.441 176.300 -0.036 0.000 1.149 588 R CA 0.863 56.957 56.100 -0.010 0.000 0.962 588 R CB -0.653 29.639 30.300 -0.013 0.000 0.856 588 R HN 0.189 nan 8.270 nan 0.000 0.433 589 L N -0.330 120.863 121.223 -0.051 0.000 2.362 589 L HA 0.042 4.382 4.340 0.000 0.000 0.219 589 L C 1.704 178.530 176.870 -0.073 0.000 1.134 589 L CA 1.211 56.010 54.840 -0.068 0.000 0.807 589 L CB -0.273 41.735 42.059 -0.084 0.000 0.927 589 L HN 0.361 nan 8.230 nan 0.000 0.447 590 G N -0.320 108.439 108.800 -0.069 0.000 3.181 590 G HA2 0.068 4.029 3.960 0.000 0.000 0.219 590 G HA3 0.068 4.029 3.960 0.000 0.000 0.219 590 G C 0.601 175.453 174.900 -0.080 0.000 1.182 590 G CA -0.335 44.709 45.100 -0.092 0.000 0.791 590 G HN 0.165 nan 8.290 nan 0.000 0.537 591 R N -0.295 120.172 120.500 -0.055 0.000 2.732 591 R HA 0.627 4.967 4.340 0.000 0.000 0.278 591 R C -0.995 175.297 176.300 -0.014 0.000 0.976 591 R CA -0.644 55.436 56.100 -0.033 0.000 0.963 591 R CB 2.439 32.723 30.300 -0.027 0.000 1.150 591 R HN 0.091 nan 8.270 nan 0.000 0.478 592 V N -1.596 118.327 119.914 0.015 0.000 2.971 592 V HA 0.605 4.725 4.120 0.000 0.000 0.309 592 V C -0.725 175.426 176.094 0.095 0.000 1.130 592 V CA -0.897 61.443 62.300 0.067 0.000 0.964 592 V CB 2.208 34.084 31.823 0.089 0.000 1.029 592 V HN 0.417 nan 8.190 nan 0.000 0.427 593 V N 4.594 124.603 119.914 0.158 0.000 2.459 593 V HA 0.582 4.703 4.120 0.000 0.000 0.295 593 V C -0.468 175.779 176.094 0.254 0.000 1.029 593 V CA -0.471 61.931 62.300 0.171 0.000 0.874 593 V CB 1.421 33.328 31.823 0.140 0.000 0.985 593 V HN 0.782 nan 8.190 nan 0.000 0.438 594 L N 6.249 127.563 121.223 0.151 0.000 2.295 594 L HA 0.633 4.973 4.340 0.000 0.000 0.285 594 L C 0.253 177.236 176.870 0.188 0.000 1.035 594 L CA 0.026 54.951 54.840 0.142 0.000 0.806 594 L CB 1.311 43.223 42.059 -0.244 0.000 1.214 594 L HN 0.543 nan 8.230 nan 0.000 0.426 595 R N 3.102 123.801 120.500 0.332 0.000 2.686 595 R HA 0.739 5.080 4.340 0.000 0.000 0.286 595 R C -1.004 175.466 176.300 0.284 0.000 0.969 595 R CA -1.069 55.200 56.100 0.281 0.000 0.898 595 R CB 2.638 33.148 30.300 0.349 0.000 1.183 595 R HN 0.608 nan 8.270 nan 0.000 0.456 596 K N 0.357 120.879 120.400 0.205 0.000 2.501 596 K HA 0.304 4.624 4.320 0.000 0.000 0.252 596 K C -1.189 175.498 176.600 0.144 0.000 0.934 596 K CA -0.851 55.552 56.287 0.193 0.000 0.797 596 K CB 1.586 34.209 32.500 0.205 0.000 1.270 596 K HN 0.390 nan 8.250 nan 0.000 0.431 597 D N 2.197 122.678 120.400 0.134 0.000 2.697 597 D HA -0.171 4.469 4.640 0.000 0.000 0.238 597 D C 0.926 177.293 176.300 0.112 0.000 1.152 597 D CA 2.059 56.124 54.000 0.109 0.000 0.666 597 D CB -1.364 39.488 40.800 0.086 0.000 1.037 597 D HN 1.166 nan 8.370 nan 0.000 0.423 598 G N -0.240 108.642 108.800 0.137 0.000 2.196 598 G HA2 -0.397 3.563 3.960 0.000 0.000 0.268 598 G HA3 -0.397 3.563 3.960 0.000 0.000 0.268 598 G C 0.310 175.276 174.900 0.111 0.000 0.975 598 G CA 0.751 45.931 45.100 0.134 0.000 0.648 598 G HN 0.578 nan 8.290 nan 0.000 0.538 599 R N 0.423 120.990 120.500 0.112 0.000 2.387 599 R HA 0.466 4.806 4.340 0.000 0.000 0.314 599 R C -0.412 175.961 176.300 0.121 0.000 0.958 599 R CA -0.558 55.602 56.100 0.100 0.000 0.846 599 R CB 1.161 31.515 30.300 0.091 0.000 1.147 599 R HN 0.112 nan 8.270 nan 0.000 0.447 600 T N 4.305 118.927 114.554 0.114 0.000 2.765 600 T HA 0.056 4.407 4.350 0.000 0.000 0.284 600 T C 1.681 176.545 174.700 0.273 0.000 0.946 600 T CA 0.182 62.382 62.100 0.167 0.000 1.185 600 T CB 0.008 68.948 68.868 0.121 0.000 0.887 600 T HN 0.604 nan 8.240 nan 0.000 0.532 601 I N 0.507 121.204 120.570 0.211 0.000 3.526 601 I HA 0.651 4.822 4.170 0.000 0.000 0.294 601 I C 0.683 176.724 176.117 -0.127 0.000 1.229 601 I CA -0.330 61.042 61.300 0.120 0.000 1.408 601 I CB 0.263 38.268 38.000 0.008 0.000 1.127 601 I HN 0.549 nan 8.210 nan 0.000 0.439 602 A N 0.999 123.664 122.820 -0.258 0.000 2.597 602 A HA 0.831 5.152 4.320 0.000 0.000 0.292 602 A C -1.361 175.974 177.584 -0.414 0.000 1.057 602 A CA -0.112 51.459 52.037 -0.776 0.000 0.674 602 A CB 0.878 19.555 19.000 -0.538 0.000 1.278 602 A HN 0.389 nan 8.150 nan 0.000 0.416 603 A N -0.229 122.300 122.820 -0.485 0.000 2.330 603 A HA 0.983 5.303 4.320 0.000 0.000 0.329 603 A C 0.185 177.691 177.584 -0.130 0.000 1.135 603 A CA -0.154 51.818 52.037 -0.109 0.000 0.817 603 A CB 1.587 20.637 19.000 0.083 0.000 1.269 603 A HN 2.419 nan 8.150 nan 0.000 0.469 604 G N 0.356 109.127 108.800 -0.048 0.000 2.696 604 G HA2 0.580 4.540 3.960 0.000 0.000 0.295 604 G HA3 0.580 4.540 3.960 0.000 0.000 0.295 604 G C -1.403 173.489 174.900 -0.013 0.000 1.398 604 G CA -0.734 44.344 45.100 -0.037 0.000 0.920 604 G HN 0.630 nan 8.290 nan 0.000 0.492 605 K N 0.989 121.384 120.400 -0.008 0.000 2.182 605 K HA 0.420 4.741 4.320 0.000 0.000 0.262 605 K C -0.505 176.092 176.600 -0.005 0.000 0.957 605 K CA -0.727 55.553 56.287 -0.010 0.000 0.842 605 K CB 2.752 35.255 32.500 0.006 0.000 1.099 605 K HN 0.336 nan 8.250 nan 0.000 0.438 606 I N 2.242 122.772 120.570 -0.067 0.000 2.436 606 I HA -0.064 4.106 4.170 0.000 0.000 0.289 606 I C 1.033 177.080 176.117 -0.117 0.000 1.083 606 I CA 0.438 61.682 61.300 -0.093 0.000 1.372 606 I CB 0.905 38.773 38.000 -0.219 0.000 1.408 606 I HN 0.682 nan 8.210 nan 0.000 0.516 607 S N 4.310 120.010 115.700 0.001 0.000 2.483 607 S HA 0.149 4.620 4.470 0.000 0.000 0.221 607 S C 0.379 175.012 174.600 0.055 0.000 1.030 607 S CA 0.203 58.424 58.200 0.034 0.000 0.925 607 S CB 0.208 63.527 63.200 0.200 0.000 0.795 607 S HN 0.713 nan 8.310 nan 0.000 0.511 608 E N -0.183 120.051 120.200 0.057 0.000 2.400 608 E HA 0.351 4.701 4.350 0.000 0.000 0.285 608 E C -2.015 174.630 176.600 0.076 0.000 1.005 608 E CA -0.354 56.089 56.400 0.071 0.000 0.816 608 E CB 1.339 31.076 29.700 0.061 0.000 1.220 608 E HN 0.070 nan 8.360 nan 0.000 0.426 609 I N 2.711 123.304 120.570 0.038 0.000 2.382 609 I HA 0.209 4.379 4.170 0.000 0.000 0.286 609 I C 0.153 176.260 176.117 -0.016 0.000 1.002 609 I CA -0.373 60.954 61.300 0.045 0.000 1.135 609 I CB 1.878 39.879 38.000 0.002 0.000 1.288 609 I HN 0.437 nan 8.210 nan 0.000 0.448 610 T N 5.999 120.565 114.554 0.020 0.000 3.607 610 T HA 0.068 4.418 4.350 0.000 0.000 0.225 610 T C 0.752 175.411 174.700 -0.069 0.000 0.904 610 T CA -0.534 61.547 62.100 -0.032 0.000 0.962 610 T CB -0.815 68.041 68.868 -0.020 0.000 1.221 610 T HN 0.595 nan 8.240 nan 0.000 0.641 611 Q N 0.000 119.727 119.800 -0.121 0.000 2.315 611 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 611 Q CA 0.000 55.699 55.803 -0.173 0.000 1.022 611 Q CB 0.000 28.582 28.738 -0.259 0.000 1.108 611 Q HN 0.000 nan 8.270 nan 0.000 0.481