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_A DATA FIRST_RESID 139 DATA SEQUENCE VQRYYKTTVP TKPKKPHDIS AFVKSALPHL SFVVLGHVDA GKSTLXGRLL DATA SEQUENCE YDLNIVNQSQ LRKLQRXXXX XXXXXXXXXW IXDQTXXXXX XXVTVSICTS DATA SEQUENCE HFSTHRANFT IVDAPGXXXX VPNAIXGISQ ADXAILCVDC STXXXXXXFD DATA SEQUENCE LDGQTKEHXL LASSLGIHNL IIAXNKXDNV DWSQQRFEEI KSKLLPYLVD DATA SEQUENCE IGFFEDNINW VPISGFSGEG VYKIEYTDEV RQWYNGPNLX STLENAAFKI DATA SEQUENCE SKENEGINKD DPFLFSVLEI IPSKXXXXXL ALVSGKLESG SIQPGESLTI DATA SEQUENCE YPSEQSCIVD KIQVGSQQXX 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 0.000 175.899 176.094 -0.324 0.000 1.182 139 V CA 0.000 62.014 62.300 -0.477 0.000 1.235 139 V CB 0.000 31.706 31.823 -0.195 0.000 1.184 140 Q N 1.380 121.040 119.800 -0.232 0.000 2.170 140 Q HA 0.027 4.367 4.340 0.000 0.000 0.203 140 Q C 0.873 176.782 176.000 -0.151 0.000 0.976 140 Q CA 1.573 57.291 55.803 -0.141 0.000 0.858 140 Q CB 0.243 28.923 28.738 -0.098 0.000 0.907 140 Q HN 0.701 nan 8.270 nan 0.000 0.433 141 R N -0.608 119.743 120.500 -0.249 0.000 2.536 141 R HA 0.267 4.607 4.340 0.000 0.000 0.269 141 R C -1.915 174.187 176.300 -0.330 0.000 1.113 141 R CA -0.531 55.450 56.100 -0.199 0.000 0.948 141 R CB 1.352 31.590 30.300 -0.104 0.000 1.237 141 R HN 0.081 nan 8.270 nan 0.000 0.441 142 Y N 1.091 121.324 120.300 -0.111 0.000 2.352 142 Y HA 0.182 4.732 4.550 0.000 0.000 0.326 142 Y C 0.236 176.118 175.900 -0.030 0.000 1.166 142 Y CA -0.597 57.417 58.100 -0.143 0.000 1.182 142 Y CB 1.026 39.385 38.460 -0.169 0.000 1.216 142 Y HN 0.504 nan 8.280 nan 0.000 0.474 143 Y N 4.329 124.673 120.300 0.073 0.000 2.805 143 Y HA 0.072 4.622 4.550 0.000 0.000 0.331 143 Y C -0.210 175.722 175.900 0.052 0.000 1.241 143 Y CA 0.130 58.264 58.100 0.057 0.000 1.546 143 Y CB 0.210 38.719 38.460 0.081 0.000 1.248 143 Y HN 0.550 nan 8.280 nan 0.000 0.559 144 K N 4.983 125.169 120.400 -0.357 0.000 2.535 144 K HA 0.434 4.754 4.320 0.000 0.000 0.251 144 K C -1.540 174.868 176.600 -0.320 0.000 0.942 144 K CA -0.672 55.503 56.287 -0.186 0.000 0.798 144 K CB 2.087 34.544 32.500 -0.072 0.000 1.267 144 K HN 0.701 nan 8.250 nan 0.000 0.434 145 T N 0.139 114.613 114.554 -0.134 0.000 2.907 145 T HA 0.454 4.804 4.350 0.000 0.000 0.290 145 T C -0.208 174.491 174.700 -0.002 0.000 1.066 145 T CA -0.224 61.821 62.100 -0.090 0.000 1.012 145 T CB 1.515 70.385 68.868 0.005 0.000 1.184 145 T HN 0.722 nan 8.240 nan 0.000 0.522 146 T N -0.370 114.188 114.554 0.007 0.000 3.399 146 T HA 0.410 4.760 4.350 0.000 0.000 0.305 146 T C -0.573 174.147 174.700 0.034 0.000 0.983 146 T CA -0.255 61.866 62.100 0.034 0.000 0.967 146 T CB -0.144 68.741 68.868 0.028 0.000 1.186 146 T HN 0.321 nan 8.240 nan 0.000 0.504 147 V N 3.243 123.176 119.914 0.033 0.000 2.349 147 V HA 0.451 4.571 4.120 0.000 0.000 0.284 147 V C -2.510 173.606 176.094 0.037 0.000 1.014 147 V CA -2.038 60.282 62.300 0.032 0.000 0.826 147 V CB 1.427 33.265 31.823 0.026 0.000 1.009 147 V HN 0.253 nan 8.190 nan 0.000 0.431 148 P HA 0.077 nan 4.420 nan 0.000 0.261 148 P C 0.283 177.590 177.300 0.011 0.000 1.183 148 P CA 0.393 63.505 63.100 0.019 0.000 0.761 148 P CB 0.196 31.905 31.700 0.016 0.000 0.785 149 T N 0.888 115.443 114.554 0.000 0.000 2.910 149 T HA 0.354 4.704 4.350 0.000 0.000 0.293 149 T C 0.125 174.809 174.700 -0.026 0.000 1.015 149 T CA -0.816 61.279 62.100 -0.010 0.000 1.094 149 T CB 0.783 69.640 68.868 -0.018 0.000 0.968 149 T HN 0.149 nan 8.240 nan 0.000 0.521 150 K N 2.516 122.901 120.400 -0.024 0.000 2.098 150 K HA 0.449 4.769 4.320 0.000 0.000 0.257 150 K C -2.523 174.052 176.600 -0.041 0.000 0.999 150 K CA -1.999 54.271 56.287 -0.029 0.000 0.924 150 K CB 0.409 32.898 32.500 -0.018 0.000 1.028 150 K HN 0.448 nan 8.250 nan 0.000 0.466 151 P HA 0.043 nan 4.420 nan 0.000 0.271 151 P C -0.211 177.069 177.300 -0.033 0.000 1.216 151 P CA -0.177 62.893 63.100 -0.050 0.000 0.771 151 P CB 0.666 32.341 31.700 -0.041 0.000 0.864 152 K N 2.088 122.465 120.400 -0.038 0.000 2.089 152 K HA -0.148 4.172 4.320 0.000 0.000 0.210 152 K C 0.368 176.964 176.600 -0.007 0.000 1.048 152 K CA 1.489 57.760 56.287 -0.026 0.000 0.926 152 K CB -0.082 32.398 32.500 -0.033 0.000 0.714 152 K HN 0.448 nan 8.250 nan 0.000 0.448 153 K N 0.783 121.192 120.400 0.015 0.000 2.920 153 K HA 0.278 4.599 4.320 0.000 0.000 0.175 153 K C -2.844 173.815 176.600 0.098 0.000 1.099 153 K CA -1.594 54.722 56.287 0.047 0.000 0.939 153 K CB 1.553 34.104 32.500 0.084 0.000 1.148 153 K HN -0.089 nan 8.250 nan 0.000 0.613 154 P HA -0.080 nan 4.420 nan 0.000 0.263 154 P C -0.380 176.948 177.300 0.047 0.000 1.168 154 P CA 0.815 63.939 63.100 0.040 0.000 0.759 154 P CB 0.429 32.128 31.700 -0.001 0.000 0.782 155 H N 0.856 119.902 119.070 -0.040 0.000 2.731 155 H HA 0.196 4.752 4.556 0.000 0.000 0.368 155 H C -0.501 174.828 175.328 0.001 0.000 1.168 155 H CA -0.608 55.430 56.048 -0.017 0.000 1.181 155 H CB 1.996 31.733 29.762 -0.041 0.000 1.743 155 H HN 0.353 nan 8.280 nan 0.000 0.547 156 D N 2.723 123.200 120.400 0.128 0.000 2.365 156 D HA 0.008 4.648 4.640 0.000 0.000 0.237 156 D C 1.273 177.667 176.300 0.158 0.000 1.190 156 D CA -0.248 53.815 54.000 0.104 0.000 0.867 156 D CB 0.399 41.241 40.800 0.071 0.000 1.050 156 D HN 0.330 nan 8.370 nan 0.000 0.491 157 I N 2.548 123.188 120.570 0.118 0.000 2.127 157 I HA -0.273 3.897 4.170 0.000 0.000 0.241 157 I C 2.264 178.482 176.117 0.169 0.000 1.075 157 I CA 0.946 62.324 61.300 0.128 0.000 1.334 157 I CB -1.272 36.772 38.000 0.073 0.000 1.040 157 I HN 0.338 nan 8.210 nan 0.000 0.405 158 S N 0.989 116.759 115.700 0.116 0.000 2.353 158 S HA -0.214 4.256 4.470 0.000 0.000 0.222 158 S C 2.241 176.903 174.600 0.103 0.000 1.035 158 S CA 1.526 59.784 58.200 0.097 0.000 1.025 158 S CB -0.581 62.660 63.200 0.068 0.000 0.902 158 S HN 0.567 nan 8.310 nan 0.000 0.440 159 A N 1.496 124.380 122.820 0.106 0.000 1.870 159 A HA -0.241 4.079 4.320 0.000 0.000 0.219 159 A C 1.938 179.601 177.584 0.130 0.000 1.224 159 A CA 2.222 54.321 52.037 0.104 0.000 0.650 159 A CB -1.306 17.761 19.000 0.111 0.000 0.836 159 A HN 0.536 nan 8.150 nan 0.000 0.454 160 F N 0.504 120.490 119.950 0.059 0.000 2.202 160 F HA -0.151 4.377 4.527 0.000 0.000 0.301 160 F C 2.107 177.920 175.800 0.022 0.000 1.082 160 F CA 1.852 59.883 58.000 0.052 0.000 1.313 160 F CB -0.120 38.909 39.000 0.048 0.000 1.024 160 F HN 0.037 nan 8.300 nan 0.000 0.495 161 V N 0.815 120.827 119.914 0.164 0.000 2.270 161 V HA -0.291 3.830 4.120 0.000 0.000 0.245 161 V C 2.384 178.436 176.094 -0.070 0.000 1.043 161 V CA 2.204 64.537 62.300 0.055 0.000 1.014 161 V CB -0.723 31.164 31.823 0.106 0.000 0.645 161 V HN 0.255 nan 8.190 nan 0.000 0.447 162 K N 0.303 120.686 120.400 -0.028 0.000 1.978 162 K HA -0.213 4.107 4.320 0.000 0.000 0.214 162 K C 2.468 179.016 176.600 -0.086 0.000 1.049 162 K CA 1.849 58.117 56.287 -0.032 0.000 0.939 162 K CB -0.712 31.790 32.500 0.002 0.000 0.721 162 K HN 0.388 nan 8.250 nan 0.000 0.441 163 S N 0.753 116.388 115.700 -0.108 0.000 2.413 163 S HA -0.193 4.278 4.470 0.000 0.000 0.237 163 S C 0.719 175.175 174.600 -0.241 0.000 1.044 163 S CA 1.127 59.237 58.200 -0.150 0.000 1.024 163 S CB -0.281 62.830 63.200 -0.148 0.000 0.829 163 S HN 0.372 nan 8.310 nan 0.000 0.475 164 A N 0.641 123.242 122.820 -0.365 0.000 2.302 164 A HA 0.613 4.933 4.320 0.000 0.000 0.285 164 A C -0.258 177.183 177.584 -0.237 0.000 1.105 164 A CA -0.631 51.165 52.037 -0.402 0.000 0.816 164 A CB 0.234 18.848 19.000 -0.644 0.000 1.067 164 A HN 0.389 nan 8.150 nan 0.000 0.489 165 L N 1.942 123.040 121.223 -0.208 0.000 2.461 165 L HA 0.281 4.622 4.340 0.000 0.000 0.272 165 L C -1.772 174.953 176.870 -0.243 0.000 1.197 165 L CA -0.700 54.014 54.840 -0.210 0.000 0.836 165 L CB -0.253 41.704 42.059 -0.169 0.000 1.105 165 L HN 0.478 nan 8.230 nan 0.000 0.477 166 P HA 0.179 nan 4.420 nan 0.000 0.270 166 P C -1.488 175.624 177.300 -0.314 0.000 1.223 166 P CA 0.005 62.861 63.100 -0.407 0.000 0.785 166 P CB 0.494 31.709 31.700 -0.807 0.000 0.923 167 H N 0.453 119.326 119.070 -0.329 0.000 2.894 167 H HA 0.711 5.268 4.556 0.000 0.000 0.367 167 H C -2.001 173.185 175.328 -0.236 0.000 1.144 167 H CA -0.896 54.956 56.048 -0.327 0.000 1.180 167 H CB 0.915 30.576 29.762 -0.169 0.000 1.758 167 H HN 0.274 nan 8.280 nan 0.000 0.541 168 L N 3.909 124.515 121.223 -1.029 0.000 2.431 168 L HA 0.646 4.986 4.340 0.000 0.000 0.266 168 L C -1.167 175.369 176.870 -0.556 0.000 0.978 168 L CA -0.274 54.235 54.840 -0.552 0.000 0.822 168 L CB 2.159 44.161 42.059 -0.095 0.000 1.310 168 L HN 0.818 nan 8.230 nan 0.000 0.409 169 S N 3.334 118.882 115.700 -0.253 0.000 2.501 169 S HA 0.901 5.371 4.470 0.000 0.000 0.301 169 S C -0.698 173.930 174.600 0.046 0.000 1.096 169 S CA -0.523 57.580 58.200 -0.163 0.000 1.063 169 S CB 1.408 64.599 63.200 -0.016 0.000 1.042 169 S HN 0.708 nan 8.310 nan 0.000 0.494 170 F N -0.184 119.733 119.950 -0.055 0.000 2.645 170 F HA 0.851 5.378 4.527 0.000 0.000 0.310 170 F C -1.382 174.408 175.800 -0.015 0.000 1.102 170 F CA -1.373 56.619 58.000 -0.014 0.000 0.952 170 F CB 1.035 40.035 39.000 -0.000 0.000 1.326 170 F HN 0.614 nan 8.300 nan 0.000 0.456 171 V N 1.938 121.992 119.914 0.233 0.000 2.769 171 V HA 0.792 4.912 4.120 0.000 0.000 0.312 171 V C -1.533 174.707 176.094 0.243 0.000 1.061 171 V CA -0.834 61.539 62.300 0.122 0.000 0.931 171 V CB 2.210 34.069 31.823 0.059 0.000 1.010 171 V HN 0.823 nan 8.190 nan 0.000 0.433 172 V N 7.817 127.843 119.914 0.186 0.000 2.293 172 V HA 0.450 4.571 4.120 0.000 0.000 0.275 172 V C 0.086 176.262 176.094 0.137 0.000 1.021 172 V CA -0.218 62.194 62.300 0.186 0.000 0.815 172 V CB 0.768 32.712 31.823 0.201 0.000 1.025 172 V HN 0.713 nan 8.190 nan 0.000 0.448 173 L N 3.574 124.880 121.223 0.140 0.000 2.492 173 L HA 1.062 5.402 4.340 0.000 0.000 0.263 173 L C 0.798 177.756 176.870 0.148 0.000 1.062 173 L CA -0.368 54.609 54.840 0.227 0.000 0.817 173 L CB 1.374 43.608 42.059 0.292 0.000 1.441 173 L HN 0.759 nan 8.230 nan 0.000 0.493 174 G N -1.615 107.248 108.800 0.105 0.000 2.340 174 G HA2 -0.006 3.954 3.960 0.000 0.000 0.527 174 G HA3 -0.006 3.954 3.960 0.000 0.000 0.527 174 G C -1.429 173.410 174.900 -0.100 0.000 1.381 174 G CA -0.814 44.281 45.100 -0.009 0.000 1.001 174 G HN 0.770 nan 8.290 nan 0.000 0.626 175 H N -0.740 118.253 119.070 -0.128 0.000 2.711 175 H HA 0.251 4.807 4.556 0.000 0.000 0.381 175 H C 1.703 176.984 175.328 -0.079 0.000 1.535 175 H CA 0.814 56.783 56.048 -0.131 0.000 1.470 175 H CB 1.409 31.122 29.762 -0.081 0.000 1.551 175 H HN 0.531 nan 8.280 nan 0.000 0.613 176 V N 0.892 120.279 119.914 -0.879 0.000 2.427 176 V HA -0.154 3.966 4.120 0.000 0.000 0.248 176 V C 0.138 176.168 176.094 -0.106 0.000 1.051 176 V CA 2.168 64.207 62.300 -0.436 0.000 1.048 176 V CB -0.205 31.323 31.823 -0.491 0.000 0.666 176 V HN 0.621 nan 8.190 nan 0.000 0.456 177 D N -0.674 119.794 120.400 0.112 0.000 2.634 177 D HA 0.568 5.208 4.640 0.000 0.000 0.318 177 D C 0.407 176.775 176.300 0.114 0.000 1.226 177 D CA 0.634 54.699 54.000 0.108 0.000 0.899 177 D CB 1.168 42.029 40.800 0.101 0.000 1.025 177 D HN 0.388 nan 8.370 nan 0.000 0.501 178 A N -0.299 122.567 122.820 0.077 0.000 2.498 178 A HA 0.550 4.870 4.320 0.000 0.000 0.238 178 A C 1.440 179.038 177.584 0.024 0.000 1.225 178 A CA 0.435 52.506 52.037 0.057 0.000 0.978 178 A CB 0.559 19.604 19.000 0.075 0.000 1.142 178 A HN 0.390 nan 8.150 nan 0.000 0.552 179 G N 0.079 108.892 108.800 0.023 0.000 2.154 179 G HA2 -0.215 3.745 3.960 0.000 0.000 0.186 179 G HA3 -0.215 3.745 3.960 0.000 0.000 0.186 179 G C 0.840 175.758 174.900 0.030 0.000 1.000 179 G CA 0.554 45.667 45.100 0.022 0.000 0.664 179 G HN 0.361 nan 8.290 nan 0.000 0.513 180 K N 0.761 121.181 120.400 0.032 0.000 2.059 180 K HA -0.177 4.143 4.320 0.000 0.000 0.212 180 K C 2.828 179.455 176.600 0.044 0.000 1.050 180 K CA 2.296 58.609 56.287 0.043 0.000 0.927 180 K CB -0.213 32.315 32.500 0.047 0.000 0.714 180 K HN 0.608 nan 8.250 nan 0.000 0.447 181 S N -0.091 115.629 115.700 0.034 0.000 2.406 181 S HA -0.086 4.384 4.470 0.000 0.000 0.224 181 S C 2.152 176.764 174.600 0.018 0.000 1.030 181 S CA 1.212 59.429 58.200 0.028 0.000 0.958 181 S CB -0.610 62.601 63.200 0.018 0.000 0.811 181 S HN 0.380 nan 8.310 nan 0.000 0.489 182 T N 1.414 115.983 114.554 0.025 0.000 2.788 182 T HA 0.037 4.387 4.350 0.000 0.000 0.268 182 T C 0.979 175.699 174.700 0.034 0.000 1.044 182 T CA 0.583 62.704 62.100 0.035 0.000 1.139 182 T CB -0.903 68.019 68.868 0.091 0.000 0.867 182 T HN 0.308 nan 8.240 nan 0.000 0.454 186 R N 0.816 121.321 120.500 0.008 0.000 2.134 186 R HA -0.067 4.273 4.340 0.000 0.000 0.248 186 R C 2.314 178.661 176.300 0.078 0.000 1.143 186 R CA 2.347 58.464 56.100 0.028 0.000 0.957 186 R CB -1.069 29.234 30.300 0.005 0.000 0.867 186 R HN 0.413 nan 8.270 nan 0.000 0.441 187 L N 0.271 121.510 121.223 0.028 0.000 1.955 187 L HA -0.091 4.249 4.340 0.000 0.000 0.213 187 L C 2.275 179.106 176.870 -0.065 0.000 1.072 187 L CA 1.921 56.748 54.840 -0.022 0.000 0.755 187 L CB -0.906 41.107 42.059 -0.077 0.000 0.888 187 L HN 0.357 nan 8.230 nan 0.000 0.432 188 L N -1.888 119.289 121.223 -0.077 0.000 2.043 188 L HA -0.308 4.032 4.340 0.000 0.000 0.212 188 L C 2.529 179.390 176.870 -0.014 0.000 1.075 188 L CA 1.803 56.592 54.840 -0.085 0.000 0.752 188 L CB -0.957 41.090 42.059 -0.020 0.000 0.891 188 L HN 0.371 nan 8.230 nan 0.000 0.432 189 Y N 1.357 121.621 120.300 -0.060 0.000 2.128 189 Y HA -0.322 4.229 4.550 0.000 0.000 0.284 189 Y C 2.125 177.992 175.900 -0.055 0.000 1.154 189 Y CA 2.039 60.107 58.100 -0.053 0.000 1.149 189 Y CB -0.299 38.122 38.460 -0.064 0.000 0.976 189 Y HN 0.209 nan 8.280 nan 0.000 0.505 190 D N 0.056 120.436 120.400 -0.034 0.000 2.263 190 D HA -0.130 4.510 4.640 0.000 0.000 0.208 190 D C 1.671 177.882 176.300 -0.148 0.000 0.971 190 D CA 1.214 55.126 54.000 -0.146 0.000 0.867 190 D CB -0.224 40.566 40.800 -0.017 0.000 0.929 190 D HN 0.414 nan 8.370 nan 0.000 0.492 191 L N -0.241 120.938 121.223 -0.073 0.000 2.591 191 L HA 0.091 4.431 4.340 0.000 0.000 0.228 191 L C 0.062 176.887 176.870 -0.074 0.000 1.133 191 L CA -0.071 54.752 54.840 -0.029 0.000 0.880 191 L CB -0.232 41.760 42.059 -0.110 0.000 1.033 191 L HN -0.051 nan 8.230 nan 0.000 0.450 192 N N -0.588 118.000 118.700 -0.187 0.000 2.725 192 N HA -0.242 4.498 4.740 0.000 0.000 0.249 192 N C 0.592 176.058 175.510 -0.074 0.000 1.103 192 N CA 0.739 53.680 53.050 -0.182 0.000 0.707 192 N CB -1.239 37.163 38.487 -0.141 0.000 1.043 192 N HN 0.359 nan 8.380 nan 0.000 0.553 193 I N -1.724 118.819 120.570 -0.045 0.000 3.708 193 I HA 0.073 4.243 4.170 0.000 0.000 0.302 193 I C 0.214 176.357 176.117 0.043 0.000 1.255 193 I CA 0.366 61.675 61.300 0.014 0.000 1.362 193 I CB 0.512 38.526 38.000 0.023 0.000 1.100 193 I HN -0.097 nan 8.210 nan 0.000 0.434 194 V N 0.738 120.684 119.914 0.053 0.000 2.715 194 V HA 0.253 4.373 4.120 0.000 0.000 0.310 194 V C -0.291 175.906 176.094 0.172 0.000 1.054 194 V CA -0.847 61.525 62.300 0.118 0.000 0.928 194 V CB 1.873 33.782 31.823 0.144 0.000 1.007 194 V HN 0.151 nan 8.190 nan 0.000 0.437 195 N N 1.407 120.201 118.700 0.155 0.000 2.424 195 N HA 0.115 4.855 4.740 0.000 0.000 0.257 195 N C 0.957 176.606 175.510 0.232 0.000 1.250 195 N CA 0.011 53.155 53.050 0.156 0.000 0.946 195 N CB 0.761 39.308 38.487 0.100 0.000 1.175 195 N HN 0.773 nan 8.380 nan 0.000 0.477 196 Q N 0.031 119.966 119.800 0.224 0.000 2.291 196 Q HA -0.113 4.227 4.340 0.000 0.000 0.205 196 Q C 0.964 176.950 176.000 -0.023 0.000 0.970 196 Q CA 1.398 57.282 55.803 0.135 0.000 0.876 196 Q CB 0.076 28.891 28.738 0.128 0.000 0.935 196 Q HN 0.775 nan 8.270 nan 0.000 0.455 197 S N -1.377 114.329 115.700 0.009 0.000 2.475 197 S HA -0.004 4.467 4.470 0.000 0.000 0.224 197 S C 1.666 176.245 174.600 -0.035 0.000 1.042 197 S CA -0.004 58.184 58.200 -0.021 0.000 0.935 197 S CB -0.059 63.144 63.200 0.006 0.000 0.801 197 S HN 0.348 nan 8.310 nan 0.000 0.509 198 Q N 0.398 120.199 119.800 0.002 0.000 2.197 198 Q HA -0.061 4.279 4.340 0.000 0.000 0.207 198 Q C 1.978 177.911 176.000 -0.113 0.000 0.984 198 Q CA 1.549 57.340 55.803 -0.020 0.000 0.869 198 Q CB -0.367 28.407 28.738 0.059 0.000 0.906 198 Q HN 0.504 nan 8.270 nan 0.000 0.426 199 L N -0.023 121.132 121.223 -0.113 0.000 2.209 199 L HA -0.046 4.294 4.340 0.000 0.000 0.207 199 L C 2.188 178.939 176.870 -0.198 0.000 1.094 199 L CA 1.351 56.077 54.840 -0.190 0.000 0.790 199 L CB -0.098 41.764 42.059 -0.329 0.000 0.932 199 L HN -0.027 nan 8.230 nan 0.000 0.447 200 R N -0.725 119.674 120.500 -0.168 0.000 2.115 200 R HA -0.092 4.248 4.340 0.000 0.000 0.226 200 R C 2.140 178.373 176.300 -0.111 0.000 1.100 200 R CA 0.951 56.971 56.100 -0.134 0.000 0.980 200 R CB 0.071 30.309 30.300 -0.103 0.000 0.875 200 R HN 0.341 nan 8.270 nan 0.000 0.445 201 K N 0.524 120.842 120.400 -0.137 0.000 1.985 201 K HA -0.143 4.177 4.320 0.000 0.000 0.210 201 K C 2.069 178.538 176.600 -0.218 0.000 1.047 201 K CA 1.269 57.451 56.287 -0.175 0.000 0.932 201 K CB -0.331 32.027 32.500 -0.237 0.000 0.716 201 K HN 0.168 nan 8.250 nan 0.000 0.439 202 L N 1.355 122.409 121.223 -0.283 0.000 2.270 202 L HA -0.230 4.110 4.340 0.000 0.000 0.217 202 L C 0.779 177.583 176.870 -0.110 0.000 1.107 202 L CA 1.137 55.829 54.840 -0.247 0.000 0.772 202 L CB -0.262 41.658 42.059 -0.231 0.000 0.902 202 L HN 0.273 nan 8.230 nan 0.000 0.439 203 Q N 0.907 120.670 119.800 -0.062 0.000 2.835 203 Q HA 0.160 4.500 4.340 0.000 0.000 0.235 203 Q C -0.129 175.896 176.000 0.042 0.000 1.313 203 Q CA -0.163 55.676 55.803 0.060 0.000 1.053 203 Q CB 0.329 29.143 28.738 0.127 0.000 1.443 203 Q HN 0.196 nan 8.270 nan 0.000 0.576 222 Q N 1.148 121.006 119.800 0.097 0.000 2.061 222 Q HA -0.022 4.318 4.340 0.000 0.000 0.204 222 Q C 0.845 176.908 176.000 0.105 0.000 0.984 222 Q CA 1.981 57.861 55.803 0.127 0.000 0.846 222 Q CB -0.616 28.296 28.738 0.290 0.000 0.902 222 Q HN 0.518 nan 8.270 nan 0.000 0.421 232 T N 1.318 115.887 114.554 0.025 0.000 2.817 232 T HA 0.718 5.068 4.350 0.000 0.000 0.293 232 T C -0.440 174.278 174.700 0.030 0.000 0.964 232 T CA -0.212 61.904 62.100 0.026 0.000 1.085 232 T CB 1.241 70.125 68.868 0.026 0.000 0.921 232 T HN 0.599 nan 8.240 nan 0.000 0.502 233 V N 3.737 123.669 119.914 0.030 0.000 2.439 233 V HA 0.286 4.406 4.120 0.000 0.000 0.282 233 V C 1.088 177.203 176.094 0.035 0.000 1.039 233 V CA -0.285 62.036 62.300 0.034 0.000 0.913 233 V CB 1.371 33.213 31.823 0.032 0.000 0.983 233 V HN 1.126 nan 8.190 nan 0.000 0.460 234 S N 3.837 119.559 115.700 0.038 0.000 2.398 234 S HA 0.381 4.852 4.470 0.000 0.000 0.220 234 S C 0.472 175.095 174.600 0.038 0.000 1.046 234 S CA 0.441 58.664 58.200 0.037 0.000 0.953 234 S CB 0.167 63.386 63.200 0.033 0.000 0.856 234 S HN 0.731 nan 8.310 nan 0.000 0.506 235 I N -1.673 118.923 120.570 0.044 0.000 2.865 235 I HA 0.591 4.761 4.170 0.000 0.000 0.302 235 I C -1.433 174.708 176.117 0.040 0.000 1.140 235 I CA -1.123 60.202 61.300 0.042 0.000 1.021 235 I CB 1.852 39.885 38.000 0.056 0.000 1.233 235 I HN -0.038 nan 8.210 nan 0.000 0.427 236 C N 2.722 122.033 119.300 0.018 0.000 2.350 236 C HA 0.774 5.234 4.460 0.000 0.000 0.348 236 C C 0.718 175.683 174.990 -0.043 0.000 1.260 236 C CA -0.067 58.954 59.018 0.005 0.000 1.966 236 C CB 0.796 28.539 27.740 0.005 0.000 2.380 236 C HN 0.872 nan 8.230 nan 0.000 0.535 237 T N 0.238 114.756 114.554 -0.059 0.000 2.887 237 T HA 0.723 5.073 4.350 0.000 0.000 0.288 237 T C -0.706 173.888 174.700 -0.178 0.000 1.021 237 T CA -0.444 61.526 62.100 -0.217 0.000 1.000 237 T CB 1.433 70.106 68.868 -0.325 0.000 1.034 237 T HN 0.562 nan 8.240 nan 0.000 0.467 238 S N 2.004 117.541 115.700 -0.272 0.000 2.605 238 S HA 0.438 4.908 4.470 0.000 0.000 0.308 238 S C -0.769 173.732 174.600 -0.165 0.000 1.113 238 S CA -0.878 57.263 58.200 -0.099 0.000 1.049 238 S CB 0.485 63.688 63.200 0.005 0.000 1.001 238 S HN 0.729 nan 8.310 nan 0.000 0.480 239 H N 2.497 121.586 119.070 0.032 0.000 2.472 239 H HA 0.675 5.232 4.556 0.000 0.000 0.335 239 H C -0.440 175.003 175.328 0.191 0.000 1.136 239 H CA -0.360 55.699 56.048 0.019 0.000 1.264 239 H CB 1.384 31.144 29.762 -0.004 0.000 1.486 239 H HN 0.715 nan 8.280 nan 0.000 0.517 240 F N -1.007 119.075 119.950 0.220 0.000 2.779 240 F HA 0.591 5.118 4.527 0.000 0.000 0.316 240 F C -1.323 174.642 175.800 0.275 0.000 1.164 240 F CA -0.842 57.282 58.000 0.207 0.000 0.924 240 F CB 1.886 40.980 39.000 0.156 0.000 1.348 240 F HN 0.430 nan 8.300 nan 0.000 0.467 241 S N -0.144 115.942 115.700 0.643 0.000 2.550 241 S HA 0.757 5.227 4.470 0.000 0.000 0.270 241 S C -0.913 173.971 174.600 0.473 0.000 1.145 241 S CA 0.050 58.505 58.200 0.426 0.000 0.852 241 S CB 1.862 65.208 63.200 0.243 0.000 1.119 241 S HN 1.242 nan 8.310 nan 0.000 0.465 242 T N -0.392 114.401 114.554 0.399 0.000 2.773 242 T HA 0.448 4.798 4.350 0.000 0.000 0.278 242 T C 1.180 176.056 174.700 0.295 0.000 1.011 242 T CA -0.393 61.926 62.100 0.365 0.000 1.014 242 T CB 0.609 69.686 68.868 0.348 0.000 1.293 242 T HN 0.841 nan 8.240 nan 0.000 0.554 243 H N 0.272 119.457 119.070 0.192 0.000 2.524 243 H HA 0.195 4.752 4.556 0.000 0.000 0.282 243 H C 1.435 176.848 175.328 0.141 0.000 1.016 243 H CA 0.695 56.830 56.048 0.144 0.000 1.270 243 H CB -0.060 29.777 29.762 0.125 0.000 1.394 243 H HN 0.613 nan 8.280 nan 0.000 0.568 244 R N 0.298 120.659 120.500 -0.231 0.000 2.225 244 R HA 0.504 4.844 4.340 0.000 0.000 0.194 244 R C 0.423 176.674 176.300 -0.083 0.000 0.957 244 R CA 0.644 56.658 56.100 -0.143 0.000 1.042 244 R CB 0.836 31.116 30.300 -0.033 0.000 1.004 244 R HN 0.298 nan 8.270 nan 0.000 0.509 245 A N 0.590 123.363 122.820 -0.079 0.000 2.612 245 A HA 0.482 4.803 4.320 0.000 0.000 0.293 245 A C -1.584 175.760 177.584 -0.401 0.000 1.075 245 A CA -0.880 50.946 52.037 -0.351 0.000 0.680 245 A CB 1.379 20.063 19.000 -0.526 0.000 1.279 245 A HN 0.009 nan 8.150 nan 0.000 0.411 246 N N -0.062 118.287 118.700 -0.586 0.000 2.405 246 N HA 0.797 5.537 4.740 0.000 0.000 0.299 246 N C -1.612 173.415 175.510 -0.804 0.000 1.075 246 N CA 0.204 53.002 53.050 -0.419 0.000 0.884 246 N CB 1.386 39.820 38.487 -0.089 0.000 1.194 246 N HN 0.472 nan 8.380 nan 0.000 0.491 247 F N -0.589 119.152 119.950 -0.348 0.000 2.650 247 F HA 0.466 4.993 4.527 0.000 0.000 0.320 247 F C 0.102 175.565 175.800 -0.562 0.000 1.091 247 F CA -0.542 57.090 58.000 -0.614 0.000 0.962 247 F CB 2.181 40.543 39.000 -1.063 0.000 1.363 247 F HN 0.104 nan 8.300 nan 0.000 0.482 248 T N 3.272 117.574 114.554 -0.420 0.000 3.186 248 T HA 0.422 4.772 4.350 0.000 0.000 0.320 248 T C -0.736 173.508 174.700 -0.759 0.000 0.955 248 T CA -0.499 61.234 62.100 -0.611 0.000 1.030 248 T CB 0.503 68.961 68.868 -0.684 0.000 1.013 248 T HN 0.251 nan 8.240 nan 0.000 0.454 249 I N 2.978 123.136 120.570 -0.687 0.000 2.588 249 I HA 0.334 4.504 4.170 0.000 0.000 0.283 249 I C 0.254 176.053 176.117 -0.531 0.000 1.119 249 I CA -0.448 60.402 61.300 -0.749 0.000 1.419 249 I CB 0.529 38.310 38.000 -0.365 0.000 1.394 249 I HN 0.260 nan 8.210 nan 0.000 0.562 250 V N 5.495 125.147 119.914 -0.435 0.000 2.555 250 V HA 0.497 4.618 4.120 0.000 0.000 0.302 250 V C -0.594 175.423 176.094 -0.129 0.000 1.038 250 V CA -0.361 61.793 62.300 -0.243 0.000 0.887 250 V CB 2.289 34.018 31.823 -0.156 0.000 0.991 250 V HN 0.822 nan 8.190 nan 0.000 0.434 251 D N 1.910 122.266 120.400 -0.073 0.000 2.717 251 D HA 0.680 5.320 4.640 0.000 0.000 0.223 251 D C -0.393 175.900 176.300 -0.011 0.000 1.240 251 D CA -0.091 53.890 54.000 -0.031 0.000 0.801 251 D CB 2.095 42.884 40.800 -0.019 0.000 1.556 251 D HN 0.824 nan 8.370 nan 0.000 0.462 252 A N 2.183 125.001 122.820 -0.003 0.000 2.272 252 A HA 0.764 5.084 4.320 0.000 0.000 0.275 252 A C -2.338 175.255 177.584 0.014 0.000 1.096 252 A CA -0.751 51.291 52.037 0.008 0.000 0.822 252 A CB 0.089 19.091 19.000 0.004 0.000 1.088 252 A HN 0.478 nan 8.150 nan 0.000 0.495 253 P HA 0.635 nan 4.420 nan 0.000 0.284 253 P C 0.253 177.567 177.300 0.024 0.000 1.287 253 P CA 0.752 63.866 63.100 0.023 0.000 0.824 253 P CB 1.074 32.788 31.700 0.024 0.000 1.180 260 P HA -0.135 nan 4.420 nan 0.000 0.217 260 P C 1.062 178.313 177.300 -0.081 0.000 1.148 260 P CA 1.794 64.771 63.100 -0.204 0.000 0.834 260 P CB -0.056 31.667 31.700 0.038 0.000 0.783 261 N N -0.800 117.869 118.700 -0.051 0.000 2.250 261 N HA -0.049 4.691 4.740 0.000 0.000 0.181 261 N C 1.721 177.191 175.510 -0.066 0.000 1.017 261 N CA 1.313 54.346 53.050 -0.029 0.000 0.866 261 N CB -0.796 37.687 38.487 -0.007 0.000 0.985 261 N HN 0.079 nan 8.380 nan 0.000 0.429 262 A N 1.938 124.683 122.820 -0.124 0.000 1.902 262 A HA -0.025 4.295 4.320 0.000 0.000 0.217 262 A C 1.511 178.995 177.584 -0.166 0.000 1.181 262 A CA 0.483 52.400 52.037 -0.201 0.000 0.623 262 A CB -0.570 18.191 19.000 -0.399 0.000 0.818 262 A HN 0.148 nan 8.150 nan 0.000 0.443 266 I N 2.843 123.397 120.570 -0.028 0.000 2.151 266 I HA -0.197 3.974 4.170 0.000 0.000 0.243 266 I C 3.127 179.244 176.117 0.000 0.000 1.080 266 I CA 2.183 63.473 61.300 -0.016 0.000 1.339 266 I CB -0.197 37.776 38.000 -0.045 0.000 1.039 266 I HN 0.378 nan 8.210 nan 0.000 0.409 267 S N 0.298 115.995 115.700 -0.004 0.000 2.400 267 S HA -0.205 4.266 4.470 0.000 0.000 0.232 267 S C 1.848 176.447 174.600 -0.001 0.000 1.025 267 S CA 0.974 59.171 58.200 -0.004 0.000 0.993 267 S CB -0.231 62.969 63.200 0.000 0.000 0.808 267 S HN 0.433 nan 8.310 nan 0.000 0.478 268 Q N 0.904 120.720 119.800 0.026 0.000 2.356 268 Q HA 0.510 4.850 4.340 0.000 0.000 0.205 268 Q C 0.556 176.649 176.000 0.155 0.000 0.901 268 Q CA 0.522 56.359 55.803 0.056 0.000 0.938 268 Q CB 0.107 28.904 28.738 0.097 0.000 1.081 268 Q HN 0.705 nan 8.270 nan 0.000 0.517 269 A N 1.232 124.117 122.820 0.108 0.000 2.310 269 A HA 0.347 4.667 4.320 0.000 0.000 0.299 269 A C -0.155 177.492 177.584 0.107 0.000 1.147 269 A CA -0.587 51.518 52.037 0.114 0.000 0.818 269 A CB 0.536 19.579 19.000 0.072 0.000 1.096 269 A HN -0.036 nan 8.150 nan 0.000 0.495 273 I N 2.173 122.751 120.570 0.013 0.000 2.312 273 I HA 0.349 4.519 4.170 0.000 0.000 0.290 273 I C -0.525 175.571 176.117 -0.036 0.000 1.008 273 I CA -0.638 60.618 61.300 -0.074 0.000 1.226 273 I CB 1.436 39.362 38.000 -0.122 0.000 1.371 273 I HN 0.604 nan 8.210 nan 0.000 0.468 274 L N 8.218 129.386 121.223 -0.092 0.000 2.257 274 L HA 0.379 4.720 4.340 0.000 0.000 0.290 274 L C -0.432 176.399 176.870 -0.066 0.000 1.044 274 L CA 0.035 54.837 54.840 -0.065 0.000 0.810 274 L CB 1.037 43.028 42.059 -0.113 0.000 1.193 274 L HN 0.693 nan 8.230 nan 0.000 0.425 275 C N 6.263 125.552 119.300 -0.019 0.000 2.303 275 C HA 0.710 5.170 4.460 0.000 0.000 0.341 275 C C -0.104 174.881 174.990 -0.008 0.000 1.244 275 C CA -0.467 58.542 59.018 -0.015 0.000 1.765 275 C CB -0.353 27.394 27.740 0.013 0.000 2.379 275 C HN 0.664 nan 8.230 nan 0.000 0.530 276 V N 6.331 126.224 119.914 -0.035 0.000 2.495 276 V HA 0.349 4.469 4.120 0.000 0.000 0.298 276 V C -0.126 175.927 176.094 -0.068 0.000 1.031 276 V CA -0.413 61.864 62.300 -0.038 0.000 0.871 276 V CB 1.781 33.539 31.823 -0.109 0.000 0.988 276 V HN 0.801 nan 8.190 nan 0.000 0.432 277 D N 2.561 122.948 120.400 -0.021 0.000 2.336 277 D HA 0.135 4.775 4.640 0.000 0.000 0.249 277 D C 0.711 176.944 176.300 -0.112 0.000 1.213 277 D CA -0.060 53.916 54.000 -0.039 0.000 0.870 277 D CB 1.342 42.153 40.800 0.018 0.000 1.076 277 D HN 0.610 nan 8.370 nan 0.000 0.483 278 C N 2.371 121.573 119.300 -0.163 0.000 2.539 278 C HA 0.064 4.525 4.460 0.000 0.000 0.268 278 C C 1.141 176.054 174.990 -0.129 0.000 1.395 278 C CA -0.202 58.688 59.018 -0.213 0.000 1.757 278 C CB -1.090 26.531 27.740 -0.199 0.000 1.851 278 C HN 0.542 nan 8.230 nan 0.000 0.545 279 S N 1.632 117.280 115.700 -0.087 0.000 2.563 279 S HA 0.205 4.675 4.470 0.000 0.000 0.269 279 S C 0.678 175.265 174.600 -0.022 0.000 1.364 279 S CA 0.199 58.363 58.200 -0.060 0.000 1.010 279 S CB 0.319 63.486 63.200 -0.055 0.000 0.877 279 S HN 0.691 nan 8.310 nan 0.000 0.549 288 D N 5.531 125.412 120.400 -0.865 0.000 2.479 288 D HA 0.225 4.865 4.640 0.000 0.000 0.218 288 D C -0.378 175.275 176.300 -1.079 0.000 1.131 288 D CA -0.130 53.421 54.000 -0.749 0.000 0.916 288 D CB 0.972 41.496 40.800 -0.459 0.000 1.022 288 D HN 0.406 nan 8.370 nan 0.000 0.515 289 L N 4.720 125.428 121.223 -0.860 0.000 2.678 289 L HA 0.062 4.402 4.340 0.000 0.000 0.276 289 L C 0.361 176.963 176.870 -0.446 0.000 1.142 289 L CA 0.112 54.587 54.840 -0.608 0.000 0.961 289 L CB -0.608 41.231 42.059 -0.366 0.000 1.291 289 L HN 0.297 nan 8.230 nan 0.000 0.476 290 D N 2.338 122.496 120.400 -0.403 0.000 2.487 290 D HA 0.272 4.912 4.640 0.000 0.000 0.262 290 D C 0.975 177.161 176.300 -0.190 0.000 1.130 290 D CA -0.046 53.777 54.000 -0.294 0.000 1.038 290 D CB 0.788 41.389 40.800 -0.332 0.000 1.142 290 D HN 0.389 nan 8.370 nan 0.000 0.575 291 G N -0.181 108.547 108.800 -0.119 0.000 2.514 291 G HA2 -0.350 3.610 3.960 0.000 0.000 0.217 291 G HA3 -0.350 3.610 3.960 0.000 0.000 0.217 291 G C 1.332 176.200 174.900 -0.053 0.000 1.198 291 G CA 1.562 46.619 45.100 -0.072 0.000 0.780 291 G HN 0.730 nan 8.290 nan 0.000 0.565 292 Q N -0.882 118.905 119.800 -0.022 0.000 2.408 292 Q HA 0.110 4.450 4.340 0.000 0.000 0.205 292 Q C 2.103 177.978 176.000 -0.208 0.000 0.919 292 Q CA 1.176 56.923 55.803 -0.094 0.000 0.932 292 Q CB -0.224 28.430 28.738 -0.141 0.000 1.058 292 Q HN 0.311 nan 8.270 nan 0.000 0.517 293 T N 1.500 115.987 114.554 -0.111 0.000 2.668 293 T HA -0.088 4.262 4.350 0.000 0.000 0.262 293 T C 1.541 176.222 174.700 -0.032 0.000 1.045 293 T CA 1.539 63.582 62.100 -0.094 0.000 1.152 293 T CB -0.035 68.807 68.868 -0.044 0.000 0.864 293 T HN 0.305 nan 8.240 nan 0.000 0.419 294 K N 0.550 120.903 120.400 -0.079 0.000 2.032 294 K HA -0.180 4.140 4.320 0.000 0.000 0.209 294 K C 2.367 179.016 176.600 0.081 0.000 1.048 294 K CA 1.548 57.815 56.287 -0.034 0.000 0.927 294 K CB -0.196 32.160 32.500 -0.240 0.000 0.712 294 K HN 0.239 nan 8.250 nan 0.000 0.441 295 E N 0.821 121.042 120.200 0.035 0.000 2.068 295 E HA -0.173 4.177 4.350 0.000 0.000 0.207 295 E C 0.462 177.153 176.600 0.152 0.000 1.032 295 E CA 1.523 57.965 56.400 0.069 0.000 0.839 295 E CB -0.179 29.583 29.700 0.104 0.000 0.758 295 E HN 0.356 nan 8.360 nan 0.000 0.457 299 L N 0.599 121.803 121.223 -0.031 0.000 2.083 299 L HA -0.082 4.258 4.340 0.000 0.000 0.209 299 L C 2.565 179.426 176.870 -0.015 0.000 1.083 299 L CA 1.550 56.373 54.840 -0.028 0.000 0.752 299 L CB -0.697 41.323 42.059 -0.066 0.000 0.899 299 L HN 0.439 nan 8.230 nan 0.000 0.433 300 A N 0.259 123.099 122.820 0.034 0.000 1.883 300 A HA -0.243 4.077 4.320 0.000 0.000 0.217 300 A C 2.543 180.122 177.584 -0.009 0.000 1.186 300 A CA 2.352 54.432 52.037 0.072 0.000 0.624 300 A CB -0.715 18.413 19.000 0.213 0.000 0.822 300 A HN 0.521 nan 8.150 nan 0.000 0.444 301 S N -1.204 114.430 115.700 -0.110 0.000 2.425 301 S HA -0.047 4.423 4.470 0.000 0.000 0.225 301 S C 1.999 176.446 174.600 -0.254 0.000 1.024 301 S CA 1.213 59.158 58.200 -0.424 0.000 0.951 301 S CB -0.552 62.092 63.200 -0.927 0.000 0.796 301 S HN 0.402 nan 8.310 nan 0.000 0.498 302 S N 2.301 117.931 115.700 -0.116 0.000 2.374 302 S HA 0.043 4.513 4.470 0.000 0.000 0.227 302 S C 1.607 176.181 174.600 -0.043 0.000 1.037 302 S CA 1.513 59.702 58.200 -0.018 0.000 1.024 302 S CB -0.556 62.703 63.200 0.099 0.000 0.861 302 S HN 0.483 nan 8.310 nan 0.000 0.456 303 L N 0.151 121.340 121.223 -0.057 0.000 2.591 303 L HA 0.206 4.547 4.340 0.000 0.000 0.228 303 L C 1.585 178.402 176.870 -0.089 0.000 1.133 303 L CA 0.468 55.278 54.840 -0.049 0.000 0.880 303 L CB -0.019 42.022 42.059 -0.029 0.000 1.033 303 L HN 0.557 nan 8.230 nan 0.000 0.450 304 G N 0.069 108.765 108.800 -0.173 0.000 2.175 304 G HA2 -0.186 3.774 3.960 0.000 0.000 0.182 304 G HA3 -0.186 3.774 3.960 0.000 0.000 0.182 304 G C 0.130 174.765 174.900 -0.441 0.000 1.003 304 G CA -0.681 44.262 45.100 -0.262 0.000 0.666 304 G HN 0.151 nan 8.290 nan 0.000 0.506 305 I N 1.809 122.190 120.570 -0.314 0.000 2.352 305 I HA 0.328 4.498 4.170 0.000 0.000 0.290 305 I C 1.369 177.363 176.117 -0.205 0.000 1.036 305 I CA -0.698 60.500 61.300 -0.170 0.000 1.336 305 I CB 0.791 38.808 38.000 0.027 0.000 1.407 305 I HN 0.105 nan 8.210 nan 0.000 0.497 306 H N 4.333 123.502 119.070 0.164 0.000 2.681 306 H HA 0.245 4.801 4.556 0.000 0.000 0.268 306 H C 0.088 175.597 175.328 0.302 0.000 0.967 306 H CA 0.217 56.388 56.048 0.206 0.000 1.233 306 H CB 0.541 30.399 29.762 0.159 0.000 1.445 306 H HN 0.522 nan 8.280 nan 0.000 0.494 307 N N 1.533 120.413 118.700 0.299 0.000 2.421 307 N HA 0.339 5.080 4.740 0.000 0.000 0.285 307 N C -0.769 174.773 175.510 0.053 0.000 1.027 307 N CA -0.151 53.003 53.050 0.174 0.000 0.918 307 N CB 2.363 40.937 38.487 0.145 0.000 1.152 307 N HN 0.017 nan 8.380 nan 0.000 0.485 308 L N 2.323 123.498 121.223 -0.081 0.000 2.354 308 L HA 0.638 4.978 4.340 0.000 0.000 0.264 308 L C -0.394 176.341 176.870 -0.226 0.000 1.008 308 L CA -0.794 53.916 54.840 -0.217 0.000 0.819 308 L CB 2.310 44.091 42.059 -0.464 0.000 1.339 308 L HN 0.338 nan 8.230 nan 0.000 0.420 309 I N 3.277 123.709 120.570 -0.230 0.000 2.439 309 I HA 0.301 4.471 4.170 0.000 0.000 0.283 309 I C -0.728 175.218 176.117 -0.285 0.000 1.023 309 I CA -0.558 60.602 61.300 -0.234 0.000 1.100 309 I CB 1.850 39.748 38.000 -0.170 0.000 1.238 309 I HN 0.307 nan 8.210 nan 0.000 0.445 310 I N 5.913 126.233 120.570 -0.416 0.000 2.308 310 I HA 0.370 4.541 4.170 0.000 0.000 0.293 310 I C 0.914 176.922 176.117 -0.182 0.000 1.078 310 I CA 0.007 61.075 61.300 -0.387 0.000 1.292 310 I CB 0.423 37.990 38.000 -0.722 0.000 1.423 310 I HN 0.515 nan 8.210 nan 0.000 0.493 317 N N 1.425 120.058 118.700 -0.112 0.000 2.551 317 N HA 0.089 4.830 4.740 0.000 0.000 0.199 317 N C 1.218 176.685 175.510 -0.072 0.000 1.277 317 N CA 0.744 53.749 53.050 -0.075 0.000 0.870 317 N CB 0.662 39.102 38.487 -0.080 0.000 1.028 317 N HN 0.440 nan 8.380 nan 0.000 0.452 318 V N -4.748 115.113 119.914 -0.088 0.000 3.265 318 V HA 0.215 4.335 4.120 0.000 0.000 0.346 318 V C -0.401 175.689 176.094 -0.007 0.000 1.447 318 V CA -0.649 61.617 62.300 -0.057 0.000 1.179 318 V CB -0.118 31.658 31.823 -0.079 0.000 1.103 318 V HN -0.095 nan 8.190 nan 0.000 0.530 319 D N 1.316 121.737 120.400 0.036 0.000 2.810 319 D HA -0.242 4.398 4.640 0.000 0.000 0.224 319 D C 0.154 176.644 176.300 0.317 0.000 1.222 319 D CA 1.517 55.631 54.000 0.191 0.000 0.698 319 D CB -0.950 39.940 40.800 0.150 0.000 0.961 319 D HN 0.855 nan 8.370 nan 0.000 0.403 320 W N -0.754 120.632 121.300 0.143 0.000 6.914 320 W HA -0.278 4.383 4.660 0.000 0.000 0.401 320 W C 0.941 177.591 176.519 0.217 0.000 1.503 320 W CA 0.779 58.281 57.345 0.262 0.000 1.126 320 W CB -2.344 27.304 29.460 0.313 0.000 2.668 320 W HN 0.244 nan 8.180 nan 0.000 1.631 321 S N 0.632 116.405 115.700 0.122 0.000 2.429 321 S HA 0.039 4.509 4.470 0.000 0.000 0.292 321 S C 1.494 175.851 174.600 -0.405 0.000 1.183 321 S CA 0.263 58.394 58.200 -0.115 0.000 1.088 321 S CB 0.808 63.958 63.200 -0.085 0.000 1.018 321 S HN 0.491 nan 8.310 nan 0.000 0.511 322 Q N 3.413 122.579 119.800 -1.057 0.000 2.248 322 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 322 Q C 1.811 177.483 176.000 -0.547 0.000 0.984 322 Q CA 1.469 56.378 55.803 -1.490 0.000 0.875 322 Q CB -0.057 27.614 28.738 -1.779 0.000 0.910 322 Q HN 0.803 nan 8.270 nan 0.000 0.433 323 Q N 0.133 119.715 119.800 -0.362 0.000 2.079 323 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 323 Q C 2.084 178.007 176.000 -0.128 0.000 0.974 323 Q CA 1.533 57.219 55.803 -0.194 0.000 0.840 323 Q CB 0.034 28.683 28.738 -0.149 0.000 0.898 323 Q HN 0.231 nan 8.270 nan 0.000 0.430 324 R N 0.007 120.437 120.500 -0.117 0.000 2.055 324 R HA -0.096 4.245 4.340 0.000 0.000 0.228 324 R C 2.078 178.339 176.300 -0.067 0.000 1.143 324 R CA 1.446 57.496 56.100 -0.083 0.000 0.945 324 R CB -1.295 28.960 30.300 -0.076 0.000 0.841 324 R HN 0.198 nan 8.270 nan 0.000 0.429 325 F N 1.599 121.435 119.950 -0.190 0.000 2.039 325 F HA -0.344 4.183 4.527 0.000 0.000 0.296 325 F C 2.068 177.774 175.800 -0.158 0.000 1.119 325 F CA 2.582 60.502 58.000 -0.134 0.000 1.211 325 F CB -0.539 38.433 39.000 -0.048 0.000 0.956 325 F HN 0.257 nan 8.300 nan 0.000 0.496 326 E N 0.140 120.415 120.200 0.126 0.000 2.333 326 E HA -0.227 4.123 4.350 0.000 0.000 0.198 326 E C 2.006 178.520 176.600 -0.143 0.000 1.007 326 E CA 1.265 57.648 56.400 -0.029 0.000 0.845 326 E CB -0.336 29.370 29.700 0.009 0.000 0.766 326 E HN 0.733 nan 8.360 nan 0.000 0.507 327 E N -0.236 119.886 120.200 -0.129 0.000 2.102 327 E HA -0.088 4.262 4.350 0.000 0.000 0.190 327 E C 2.003 178.535 176.600 -0.115 0.000 0.971 327 E CA 0.566 56.904 56.400 -0.103 0.000 0.821 327 E CB -0.091 29.565 29.700 -0.072 0.000 0.777 327 E HN 0.330 nan 8.360 nan 0.000 0.460 328 I N 1.638 122.094 120.570 -0.190 0.000 2.179 328 I HA -0.266 3.904 4.170 0.000 0.000 0.242 328 I C 2.801 178.804 176.117 -0.190 0.000 1.088 328 I CA 1.336 62.491 61.300 -0.242 0.000 1.357 328 I CB -0.282 37.399 38.000 -0.530 0.000 1.051 328 I HN 0.138 nan 8.210 nan 0.000 0.409 329 K N 1.232 121.420 120.400 -0.352 0.000 2.032 329 K HA -0.215 4.105 4.320 0.000 0.000 0.209 329 K C 2.210 178.620 176.600 -0.316 0.000 1.048 329 K CA 2.157 58.126 56.287 -0.530 0.000 0.927 329 K CB -0.108 31.775 32.500 -1.029 0.000 0.712 329 K HN 0.367 nan 8.250 nan 0.000 0.441 330 S N 0.500 116.065 115.700 -0.224 0.000 2.442 330 S HA -0.107 4.364 4.470 0.000 0.000 0.236 330 S C 1.712 176.302 174.600 -0.018 0.000 1.007 330 S CA 0.922 59.054 58.200 -0.113 0.000 0.965 330 S CB -0.112 63.035 63.200 -0.088 0.000 0.773 330 S HN 0.315 nan 8.310 nan 0.000 0.504 331 K N 0.467 120.879 120.400 0.020 0.000 2.005 331 K HA 0.159 4.479 4.320 0.000 0.000 0.206 331 K C 2.147 178.837 176.600 0.150 0.000 1.044 331 K CA 0.969 57.310 56.287 0.089 0.000 0.942 331 K CB -0.451 32.132 32.500 0.138 0.000 0.727 331 K HN 0.293 nan 8.250 nan 0.000 0.439 332 L N 1.804 123.146 121.223 0.200 0.000 2.017 332 L HA -0.158 4.182 4.340 0.000 0.000 0.208 332 L C 2.186 179.268 176.870 0.354 0.000 1.073 332 L CA 1.298 56.318 54.840 0.300 0.000 0.745 332 L CB -0.688 41.584 42.059 0.354 0.000 0.894 332 L HN 0.095 nan 8.230 nan 0.000 0.432 333 L N 0.546 121.990 121.223 0.369 0.000 1.997 333 L HA -0.169 4.172 4.340 0.000 0.000 0.216 333 L C -0.531 176.483 176.870 0.241 0.000 1.074 333 L CA 2.505 57.571 54.840 0.376 0.000 0.763 333 L CB -2.185 39.995 42.059 0.203 0.000 0.890 333 L HN 0.221 nan 8.230 nan 0.000 0.434 334 P HA -0.221 nan 4.420 nan 0.000 0.216 334 P C 1.534 178.929 177.300 0.158 0.000 1.150 334 P CA 1.664 64.850 63.100 0.143 0.000 0.837 334 P CB -0.338 31.434 31.700 0.119 0.000 0.786 335 Y N 0.571 120.927 120.300 0.093 0.000 2.145 335 Y HA -0.181 4.369 4.550 0.000 0.000 0.286 335 Y C 2.101 178.065 175.900 0.107 0.000 1.145 335 Y CA 1.450 59.598 58.100 0.080 0.000 1.148 335 Y CB -0.906 37.594 38.460 0.067 0.000 0.981 335 Y HN -0.244 nan 8.280 nan 0.000 0.507 336 L N -0.683 120.572 121.223 0.052 0.000 2.079 336 L HA -0.240 4.100 4.340 0.000 0.000 0.210 336 L C 2.288 179.206 176.870 0.080 0.000 1.081 336 L CA 1.264 56.119 54.840 0.025 0.000 0.752 336 L CB -0.784 41.284 42.059 0.014 0.000 0.896 336 L HN 0.205 nan 8.230 nan 0.000 0.433 337 V N -0.279 119.677 119.914 0.071 0.000 2.358 337 V HA -0.296 3.824 4.120 0.000 0.000 0.246 337 V C 2.162 178.233 176.094 -0.038 0.000 1.047 337 V CA 2.066 64.400 62.300 0.056 0.000 1.035 337 V CB -0.585 31.301 31.823 0.104 0.000 0.658 337 V HN 0.444 nan 8.190 nan 0.000 0.452 338 D N 0.226 120.587 120.400 -0.065 0.000 2.104 338 D HA -0.208 4.432 4.640 0.000 0.000 0.194 338 D C 2.009 178.215 176.300 -0.156 0.000 0.994 338 D CA 1.480 55.430 54.000 -0.085 0.000 0.830 338 D CB -0.234 40.527 40.800 -0.065 0.000 0.959 338 D HN 0.368 nan 8.370 nan 0.000 0.452 339 I N -1.264 119.130 120.570 -0.294 0.000 2.530 339 I HA -0.110 4.060 4.170 0.000 0.000 0.257 339 I C 1.314 177.261 176.117 -0.284 0.000 1.179 339 I CA 1.522 62.629 61.300 -0.323 0.000 1.440 339 I CB -0.005 37.708 38.000 -0.479 0.000 1.087 339 I HN 0.441 nan 8.210 nan 0.000 0.440 340 G N -0.952 107.667 108.800 -0.301 0.000 2.321 340 G HA2 -0.149 3.811 3.960 0.000 0.000 0.174 340 G HA3 -0.149 3.811 3.960 0.000 0.000 0.174 340 G C 0.011 174.501 174.900 -0.683 0.000 1.008 340 G CA -0.659 44.177 45.100 -0.440 0.000 0.739 340 G HN 0.148 nan 8.290 nan 0.000 0.502 341 F N 0.015 119.723 119.950 -0.403 0.000 2.375 341 F HA 0.855 5.382 4.527 0.000 0.000 0.317 341 F C 0.352 175.800 175.800 -0.588 0.000 1.124 341 F CA -0.804 56.938 58.000 -0.431 0.000 1.050 341 F CB 0.745 39.638 39.000 -0.179 0.000 1.314 341 F HN -0.077 nan 8.300 nan 0.000 0.511 342 F N -0.054 120.078 119.950 0.304 0.000 2.520 342 F HA 0.297 4.824 4.527 0.000 0.000 0.322 342 F C 1.122 177.032 175.800 0.184 0.000 1.103 342 F CA -1.119 56.996 58.000 0.192 0.000 0.926 342 F CB 1.415 40.498 39.000 0.139 0.000 1.154 342 F HN 0.540 nan 8.300 nan 0.000 0.453 343 E N 0.806 121.218 120.200 0.355 0.000 2.209 343 E HA -0.226 4.124 4.350 0.000 0.000 0.196 343 E C 0.424 177.180 176.600 0.260 0.000 0.993 343 E CA 1.943 58.514 56.400 0.285 0.000 0.819 343 E CB 0.112 29.958 29.700 0.244 0.000 0.745 343 E HN 0.779 nan 8.360 nan 0.000 0.477 344 D N -1.039 119.503 120.400 0.236 0.000 2.347 344 D HA -0.037 4.604 4.640 0.000 0.000 0.213 344 D C 0.709 177.113 176.300 0.173 0.000 0.985 344 D CA 0.481 54.591 54.000 0.184 0.000 0.879 344 D CB 0.013 40.895 40.800 0.137 0.000 0.919 344 D HN 0.211 nan 8.370 nan 0.000 0.526 345 N N 0.041 118.865 118.700 0.205 0.000 2.280 345 N HA 0.158 4.898 4.740 0.000 0.000 0.192 345 N C -0.225 175.330 175.510 0.074 0.000 1.109 345 N CA 0.011 53.166 53.050 0.175 0.000 0.855 345 N CB 0.795 39.446 38.487 0.273 0.000 0.974 345 N HN 0.142 nan 8.380 nan 0.000 0.482 346 I N 0.829 121.426 120.570 0.045 0.000 2.377 346 I HA 0.226 4.396 4.170 0.000 0.000 0.293 346 I C -0.656 175.394 176.117 -0.112 0.000 0.987 346 I CA -0.610 60.596 61.300 -0.156 0.000 1.185 346 I CB 1.492 39.362 38.000 -0.217 0.000 1.341 346 I HN -0.006 nan 8.210 nan 0.000 0.455 347 N N 4.898 123.454 118.700 -0.240 0.000 2.321 347 N HA 0.477 5.218 4.740 0.000 0.000 0.299 347 N C -1.764 173.621 175.510 -0.208 0.000 1.048 347 N CA -0.639 52.376 53.050 -0.058 0.000 0.836 347 N CB 1.587 40.088 38.487 0.024 0.000 1.269 347 N HN 0.380 nan 8.380 nan 0.000 0.486 348 W N 2.020 123.397 121.300 0.128 0.000 2.411 348 W HA 0.540 5.200 4.660 0.000 0.000 0.317 348 W C -0.994 175.660 176.519 0.225 0.000 1.030 348 W CA -0.668 56.759 57.345 0.135 0.000 1.239 348 W CB 0.985 30.533 29.460 0.147 0.000 1.304 348 W HN 0.006 nan 8.180 nan 0.000 0.437 349 V N 5.244 125.333 119.914 0.291 0.000 2.483 349 V HA 0.446 4.567 4.120 0.000 0.000 0.297 349 V C -2.220 173.966 176.094 0.154 0.000 1.027 349 V CA -2.368 60.017 62.300 0.142 0.000 0.855 349 V CB 1.903 33.806 31.823 0.134 0.000 0.995 349 V HN 0.255 nan 8.190 nan 0.000 0.424 350 P HA 0.626 nan 4.420 nan 0.000 0.286 350 P C -0.791 176.694 177.300 0.308 0.000 1.269 350 P CA -0.191 63.013 63.100 0.174 0.000 0.787 350 P CB 0.878 32.560 31.700 -0.031 0.000 0.920 351 I N -1.758 118.918 120.570 0.176 0.000 3.093 351 I HA 0.704 4.875 4.170 0.000 0.000 0.308 351 I C -1.074 175.067 176.117 0.041 0.000 1.303 351 I CA -1.044 60.398 61.300 0.237 0.000 0.975 351 I CB 2.510 40.593 38.000 0.137 0.000 1.286 351 I HN 0.148 nan 8.210 nan 0.000 0.459 352 S N 1.710 117.529 115.700 0.198 0.000 2.733 352 S HA 0.537 5.007 4.470 0.000 0.000 0.307 352 S C 0.878 175.562 174.600 0.140 0.000 1.127 352 S CA 0.011 58.284 58.200 0.122 0.000 1.097 352 S CB 0.962 64.314 63.200 0.254 0.000 1.003 352 S HN 1.086 nan 8.310 nan 0.000 0.477 353 G N 3.466 112.326 108.800 0.100 0.000 2.475 353 G HA2 -0.164 3.796 3.960 0.000 0.000 0.220 353 G HA3 -0.164 3.796 3.960 0.000 0.000 0.220 353 G C 0.948 175.928 174.900 0.135 0.000 1.125 353 G CA 0.745 45.903 45.100 0.097 0.000 0.755 353 G HN 0.669 nan 8.290 nan 0.000 0.565 354 F N 2.233 122.183 119.950 0.000 0.000 2.094 354 F HA -0.029 4.499 4.527 0.000 0.000 0.291 354 F C 3.079 178.881 175.800 0.004 0.000 1.109 354 F CA 1.760 59.754 58.000 -0.009 0.000 1.221 354 F CB -0.445 38.550 39.000 -0.009 0.000 1.014 354 F HN 0.228 nan 8.300 nan 0.000 0.473 355 S N -0.409 115.383 115.700 0.154 0.000 2.447 355 S HA 0.096 4.566 4.470 0.000 0.000 0.233 355 S C 1.885 176.494 174.600 0.014 0.000 1.006 355 S CA 0.822 59.060 58.200 0.065 0.000 0.957 355 S CB -0.747 62.571 63.200 0.196 0.000 0.773 355 S HN 0.906 nan 8.310 nan 0.000 0.507 356 G N 0.794 109.621 108.800 0.044 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 -0.173 174.742 174.900 0.024 0.000 0.976 356 G CA 0.330 45.443 45.100 0.021 0.000 0.655 356 G HN 0.708 nan 8.290 nan 0.000 0.533 357 E N 0.214 120.471 120.200 0.095 0.000 2.351 357 E HA 0.410 4.760 4.350 0.000 0.000 0.266 357 E C 1.529 178.116 176.600 -0.021 0.000 1.031 357 E CA 0.937 57.355 56.400 0.030 0.000 0.911 357 E CB -0.246 29.538 29.700 0.141 0.000 0.986 357 E HN 1.363 nan 8.360 nan 0.000 0.446 358 G N 2.649 111.199 108.800 -0.416 0.000 2.199 358 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 358 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 358 G C 0.810 175.578 174.900 -0.219 0.000 0.982 358 G CA 0.261 44.919 45.100 -0.737 0.000 0.632 358 G HN 0.469 nan 8.290 nan 0.000 0.529 359 V N -0.937 118.929 119.914 -0.079 0.000 2.231 359 V HA 0.129 4.249 4.120 0.000 0.000 0.240 359 V C 1.726 177.861 176.094 0.068 0.000 1.039 359 V CA 2.346 64.649 62.300 0.004 0.000 0.998 359 V CB -0.433 31.409 31.823 0.031 0.000 0.639 359 V HN 0.594 nan 8.190 nan 0.000 0.451 360 Y N -1.112 119.133 120.300 -0.091 0.000 3.326 360 Y HA 0.224 4.774 4.550 0.000 0.000 0.172 360 Y C 2.225 178.084 175.900 -0.069 0.000 0.896 360 Y CA -0.104 57.952 58.100 -0.072 0.000 1.808 360 Y CB 0.713 39.132 38.460 -0.069 0.000 1.427 360 Y HN -0.138 nan 8.280 nan 0.000 0.334 361 K N 0.750 121.038 120.400 -0.187 0.000 2.352 361 K HA 0.144 4.464 4.320 0.000 0.000 0.194 361 K C -0.269 176.226 176.600 -0.175 0.000 1.038 361 K CA 0.130 56.205 56.287 -0.352 0.000 1.023 361 K CB 0.641 32.829 32.500 -0.520 0.000 0.840 361 K HN 0.221 nan 8.250 nan 0.000 0.519 362 I N 1.483 121.982 120.570 -0.118 0.000 2.297 362 I HA 0.129 4.299 4.170 0.000 0.000 0.291 362 I C -0.527 175.496 176.117 -0.156 0.000 1.033 362 I CA -0.352 60.883 61.300 -0.109 0.000 1.253 362 I CB 0.721 38.675 38.000 -0.076 0.000 1.396 362 I HN -0.037 nan 8.210 nan 0.000 0.476 363 E N 5.152 125.267 120.200 -0.143 0.000 2.392 363 E HA 0.144 4.494 4.350 0.000 0.000 0.256 363 E C -1.032 175.448 176.600 -0.200 0.000 1.145 363 E CA -0.138 56.165 56.400 -0.162 0.000 0.929 363 E CB 0.310 29.963 29.700 -0.077 0.000 0.998 363 E HN 0.528 nan 8.360 nan 0.000 0.442 364 Y N 0.880 121.114 120.300 -0.110 0.000 2.597 364 Y HA -0.013 4.537 4.550 0.000 0.000 0.336 364 Y C 0.840 176.592 175.900 -0.247 0.000 1.216 364 Y CA 0.150 58.121 58.100 -0.216 0.000 1.463 364 Y CB 0.318 38.669 38.460 -0.181 0.000 1.303 364 Y HN 0.322 nan 8.280 nan 0.000 0.576 365 T N 3.909 118.353 114.554 -0.183 0.000 2.919 365 T HA -0.034 4.317 4.350 0.000 0.000 0.302 365 T C 0.990 175.592 174.700 -0.164 0.000 1.031 365 T CA -0.541 61.439 62.100 -0.200 0.000 1.127 365 T CB 0.520 69.206 68.868 -0.303 0.000 0.952 365 T HN 0.602 nan 8.240 nan 0.000 0.540 366 D N 2.438 122.772 120.400 -0.110 0.000 2.133 366 D HA -0.146 4.494 4.640 0.000 0.000 0.192 366 D C 1.856 178.103 176.300 -0.089 0.000 1.001 366 D CA 1.529 55.476 54.000 -0.088 0.000 0.844 366 D CB 0.089 40.854 40.800 -0.058 0.000 0.944 366 D HN 0.644 nan 8.370 nan 0.000 0.447 367 E N 0.299 120.453 120.200 -0.076 0.000 2.097 367 E HA -0.155 4.195 4.350 0.000 0.000 0.196 367 E C 2.300 178.884 176.600 -0.027 0.000 1.000 367 E CA 0.729 57.115 56.400 -0.023 0.000 0.804 367 E CB -0.180 29.520 29.700 -0.001 0.000 0.740 367 E HN 0.168 nan 8.360 nan 0.000 0.454 368 V N 0.607 120.412 119.914 -0.182 0.000 2.548 368 V HA -0.121 3.999 4.120 0.000 0.000 0.249 368 V C 2.093 177.853 176.094 -0.556 0.000 1.055 368 V CA 1.145 63.219 62.300 -0.378 0.000 1.065 368 V CB -0.346 31.147 31.823 -0.549 0.000 0.681 368 V HN 0.124 nan 8.190 nan 0.000 0.462 369 R N 1.175 121.475 120.500 -0.335 0.000 2.189 369 R HA -0.127 4.213 4.340 0.000 0.000 0.223 369 R C 2.291 178.448 176.300 -0.239 0.000 1.092 369 R CA 1.266 57.184 56.100 -0.303 0.000 0.989 369 R CB -0.603 29.594 30.300 -0.171 0.000 0.876 369 R HN 0.864 nan 8.270 nan 0.000 0.457 370 Q N -0.624 119.095 119.800 -0.135 0.000 2.472 370 Q HA -0.075 4.266 4.340 0.000 0.000 0.208 370 Q C 1.304 177.352 176.000 0.080 0.000 0.958 370 Q CA 0.858 56.649 55.803 -0.021 0.000 0.932 370 Q CB -0.074 28.684 28.738 0.035 0.000 1.007 370 Q HN 0.564 nan 8.270 nan 0.000 0.508 371 W N -1.016 120.240 121.300 -0.074 0.000 3.520 371 W HA 0.264 4.924 4.660 0.000 0.000 0.223 371 W C -0.339 176.124 176.519 -0.093 0.000 1.110 371 W CA -0.599 56.702 57.345 -0.074 0.000 1.552 371 W CB -0.140 29.286 29.460 -0.057 0.000 0.775 371 W HN -0.059 nan 8.180 nan 0.000 0.794 372 Y N 5.630 125.301 120.300 -1.049 0.000 2.425 372 Y HA 0.196 4.746 4.550 0.000 0.000 0.347 372 Y C 0.834 176.370 175.900 -0.606 0.000 0.976 372 Y CA 0.128 57.655 58.100 -0.956 0.000 1.190 372 Y CB 0.416 37.963 38.460 -1.522 0.000 1.136 372 Y HN 0.053 nan 8.280 nan 0.000 0.517 373 N N 2.459 120.606 118.700 -0.922 0.000 2.184 373 N HA 0.216 4.957 4.740 0.000 0.000 0.206 373 N C 0.442 175.514 175.510 -0.729 0.000 1.151 373 N CA 0.081 52.725 53.050 -0.676 0.000 0.878 373 N CB 0.553 38.837 38.487 -0.339 0.000 1.014 373 N HN 0.609 nan 8.380 nan 0.000 0.512 374 G N 0.532 108.589 108.800 -1.238 0.000 2.588 374 G HA2 0.489 4.449 3.960 0.000 0.000 0.281 374 G HA3 0.489 4.449 3.960 0.000 0.000 0.281 374 G C -2.599 172.090 174.900 -0.351 0.000 1.236 374 G CA -1.163 43.536 45.100 -0.668 0.000 0.969 374 G HN 0.039 nan 8.290 nan 0.000 0.504 375 P HA 0.140 nan 4.420 nan 0.000 0.274 375 P C -0.336 177.222 177.300 0.429 0.000 1.246 375 P CA -0.655 62.568 63.100 0.205 0.000 0.795 375 P CB 0.650 32.436 31.700 0.143 0.000 1.006 376 N N 1.091 120.006 118.700 0.359 0.000 2.458 376 N HA 0.161 4.901 4.740 0.000 0.000 0.271 376 N C 0.140 175.745 175.510 0.159 0.000 1.210 376 N CA -0.599 52.641 53.050 0.317 0.000 0.978 376 N CB -0.330 38.199 38.487 0.071 0.000 1.206 376 N HN 0.195 nan 8.380 nan 0.000 0.536 380 T N 3.741 118.338 114.554 0.073 0.000 2.685 380 T HA -0.125 4.225 4.350 0.000 0.000 0.268 380 T C 1.681 176.414 174.700 0.056 0.000 1.034 380 T CA 1.815 63.957 62.100 0.069 0.000 1.149 380 T CB -0.508 68.397 68.868 0.061 0.000 0.860 380 T HN 0.254 nan 8.240 nan 0.000 0.449 381 L N 0.567 121.789 121.223 -0.001 0.000 2.017 381 L HA -0.128 4.212 4.340 0.000 0.000 0.208 381 L C 2.826 179.871 176.870 0.291 0.000 1.073 381 L CA 1.549 56.405 54.840 0.026 0.000 0.745 381 L CB -0.588 41.320 42.059 -0.252 0.000 0.894 381 L HN 0.375 nan 8.230 nan 0.000 0.432 382 E N 0.039 120.438 120.200 0.332 0.000 2.118 382 E HA -0.225 4.125 4.350 0.000 0.000 0.195 382 E C 1.825 178.694 176.600 0.447 0.000 0.992 382 E CA 1.420 58.101 56.400 0.468 0.000 0.804 382 E CB -0.317 29.627 29.700 0.407 0.000 0.741 382 E HN 0.614 nan 8.360 nan 0.000 0.458 383 N N 0.882 119.750 118.700 0.281 0.000 2.084 383 N HA -0.167 4.574 4.740 0.000 0.000 0.190 383 N C 2.032 177.683 175.510 0.235 0.000 1.030 383 N CA 0.884 54.070 53.050 0.228 0.000 0.849 383 N CB -0.181 38.377 38.487 0.119 0.000 1.012 383 N HN 0.096 nan 8.380 nan 0.000 0.423 384 A N 1.575 124.501 122.820 0.177 0.000 1.869 384 A HA -0.228 4.092 4.320 0.000 0.000 0.218 384 A C 2.383 180.041 177.584 0.125 0.000 1.203 384 A CA 2.184 54.304 52.037 0.137 0.000 0.638 384 A CB -1.293 17.775 19.000 0.113 0.000 0.831 384 A HN 0.380 nan 8.150 nan 0.000 0.450 385 A N -1.216 121.667 122.820 0.104 0.000 1.884 385 A HA -0.142 4.178 4.320 0.000 0.000 0.219 385 A C 2.018 179.549 177.584 -0.089 0.000 1.197 385 A CA 1.932 53.924 52.037 -0.076 0.000 0.637 385 A CB -0.965 17.865 19.000 -0.284 0.000 0.827 385 A HN 0.520 nan 8.150 nan 0.000 0.450 386 F N 0.037 119.979 119.950 -0.012 0.000 2.069 386 F HA -0.199 4.328 4.527 0.000 0.000 0.298 386 F C 2.361 178.167 175.800 0.010 0.000 1.113 386 F CA 2.102 60.098 58.000 -0.006 0.000 1.214 386 F CB -0.386 38.615 39.000 0.001 0.000 0.978 386 F HN 0.139 nan 8.300 nan 0.000 0.474 387 K N 0.030 120.562 120.400 0.220 0.000 2.052 387 K HA -0.250 4.070 4.320 0.000 0.000 0.215 387 K C 1.924 178.580 176.600 0.093 0.000 1.053 387 K CA 1.849 58.217 56.287 0.134 0.000 0.934 387 K CB -0.466 32.105 32.500 0.117 0.000 0.717 387 K HN 0.144 nan 8.250 nan 0.000 0.450 388 I N 0.697 121.308 120.570 0.069 0.000 2.072 388 I HA -0.280 3.890 4.170 0.000 0.000 0.235 388 I C 2.547 178.684 176.117 0.034 0.000 1.058 388 I CA 1.366 62.695 61.300 0.048 0.000 1.320 388 I CB -1.575 36.443 38.000 0.030 0.000 1.047 388 I HN 0.203 nan 8.210 nan 0.000 0.397 389 S N 0.394 116.089 115.700 -0.008 0.000 2.421 389 S HA -0.264 4.207 4.470 0.000 0.000 0.239 389 S C 2.049 176.662 174.600 0.022 0.000 1.054 389 S CA 1.626 59.813 58.200 -0.022 0.000 1.035 389 S CB -0.138 62.990 63.200 -0.121 0.000 0.840 389 S HN 0.287 nan 8.310 nan 0.000 0.475 390 K N 0.695 121.126 120.400 0.051 0.000 2.031 390 K HA -0.031 4.289 4.320 0.000 0.000 0.205 390 K C 2.144 178.775 176.600 0.052 0.000 1.049 390 K CA 1.474 57.797 56.287 0.060 0.000 0.939 390 K CB -0.490 32.056 32.500 0.076 0.000 0.717 390 K HN 0.632 nan 8.250 nan 0.000 0.438 391 E N 0.653 120.884 120.200 0.052 0.000 2.097 391 E HA -0.202 4.148 4.350 0.000 0.000 0.196 391 E C 1.347 177.976 176.600 0.049 0.000 1.000 391 E CA 1.119 57.549 56.400 0.049 0.000 0.804 391 E CB -0.441 29.289 29.700 0.050 0.000 0.740 391 E HN 0.451 nan 8.360 nan 0.000 0.454 392 N N 0.809 119.539 118.700 0.051 0.000 2.575 392 N HA -0.078 4.662 4.740 0.000 0.000 0.192 392 N C 1.215 176.761 175.510 0.060 0.000 1.200 392 N CA -0.029 53.055 53.050 0.056 0.000 0.897 392 N CB 0.098 38.622 38.487 0.061 0.000 0.990 392 N HN 0.274 nan 8.380 nan 0.000 0.449 393 E N 0.330 120.561 120.200 0.053 0.000 2.230 393 E HA -0.044 4.306 4.350 0.000 0.000 0.192 393 E C 2.172 178.804 176.600 0.054 0.000 0.987 393 E CA 0.249 56.681 56.400 0.053 0.000 0.841 393 E CB 0.059 29.787 29.700 0.047 0.000 0.783 393 E HN 0.388 nan 8.360 nan 0.000 0.481 394 G N 1.989 110.819 108.800 0.049 0.000 2.422 394 G HA2 -0.178 3.783 3.960 0.000 0.000 0.218 394 G HA3 -0.178 3.783 3.960 0.000 0.000 0.218 394 G C 0.923 175.853 174.900 0.050 0.000 1.146 394 G CA -0.034 45.093 45.100 0.046 0.000 0.769 394 G HN 0.137 nan 8.290 nan 0.000 0.547 395 I N 1.845 122.448 120.570 0.055 0.000 3.310 395 I HA -0.156 4.014 4.170 0.000 0.000 0.345 395 I C 0.245 176.395 176.117 0.055 0.000 1.215 395 I CA 0.179 61.514 61.300 0.057 0.000 1.472 395 I CB -0.222 37.818 38.000 0.066 0.000 1.305 395 I HN 0.128 nan 8.210 nan 0.000 0.500 396 N N 5.550 124.280 118.700 0.050 0.000 2.725 396 N HA 0.304 5.044 4.740 0.000 0.000 0.312 396 N C 0.570 176.106 175.510 0.043 0.000 1.295 396 N CA -0.641 52.436 53.050 0.045 0.000 0.914 396 N CB 0.675 39.187 38.487 0.042 0.000 1.177 396 N HN 0.277 nan 8.380 nan 0.000 0.601 397 K N 0.207 120.629 120.400 0.038 0.000 2.400 397 K HA 0.172 4.492 4.320 0.000 0.000 0.194 397 K C -0.188 176.438 176.600 0.043 0.000 1.033 397 K CA 0.539 56.846 56.287 0.034 0.000 1.021 397 K CB 0.129 32.643 32.500 0.024 0.000 0.808 397 K HN 0.356 nan 8.250 nan 0.000 0.505 398 D N 0.917 121.344 120.400 0.045 0.000 2.319 398 D HA -0.005 4.635 4.640 0.000 0.000 0.230 398 D C -0.529 175.809 176.300 0.062 0.000 1.094 398 D CA 0.420 54.451 54.000 0.052 0.000 0.856 398 D CB 0.185 41.012 40.800 0.044 0.000 0.915 398 D HN 0.072 nan 8.370 nan 0.000 0.517 399 D N 1.434 121.871 120.400 0.061 0.000 2.256 399 D HA 0.232 4.872 4.640 0.000 0.000 0.240 399 D C -2.291 174.048 176.300 0.065 0.000 1.062 399 D CA -1.603 52.433 54.000 0.061 0.000 0.832 399 D CB 2.125 42.956 40.800 0.052 0.000 1.135 399 D HN -0.105 nan 8.370 nan 0.000 0.484 400 P HA 0.020 nan 4.420 nan 0.000 0.267 400 P C -0.412 176.882 177.300 -0.011 0.000 1.200 400 P CA -0.195 62.897 63.100 -0.014 0.000 0.772 400 P CB 0.294 31.861 31.700 -0.221 0.000 0.855 401 F N 3.940 123.815 119.950 -0.125 0.000 2.404 401 F HA 0.500 5.027 4.527 0.000 0.000 0.345 401 F C -1.045 174.664 175.800 -0.150 0.000 1.110 401 F CA -0.296 57.643 58.000 -0.101 0.000 1.130 401 F CB 0.372 39.334 39.000 -0.064 0.000 1.129 401 F HN 0.085 nan 8.300 nan 0.000 0.500 402 L N 7.268 128.020 121.223 -0.785 0.000 2.401 402 L HA 0.549 4.889 4.340 0.000 0.000 0.266 402 L C -1.623 174.821 176.870 -0.709 0.000 0.991 402 L CA -0.966 53.458 54.840 -0.694 0.000 0.818 402 L CB 2.405 44.206 42.059 -0.430 0.000 1.321 402 L HN 0.725 nan 8.230 nan 0.000 0.413 403 F N 1.074 120.616 119.950 -0.680 0.000 2.630 403 F HA 0.407 4.934 4.527 0.000 0.000 0.325 403 F C -0.748 174.902 175.800 -0.251 0.000 1.184 403 F CA -0.270 57.435 58.000 -0.491 0.000 1.011 403 F CB 1.955 40.653 39.000 -0.503 0.000 1.268 403 F HN 0.290 nan 8.300 nan 0.000 0.480 404 S N 4.713 120.012 115.700 -0.668 0.000 2.430 404 S HA 0.401 4.871 4.470 0.000 0.000 0.289 404 S C -0.497 173.762 174.600 -0.568 0.000 1.143 404 S CA -0.644 57.290 58.200 -0.442 0.000 1.067 404 S CB 1.216 64.198 63.200 -0.364 0.000 0.964 404 S HN 0.449 nan 8.310 nan 0.000 0.485 405 V N 6.058 125.883 119.914 -0.148 0.000 2.450 405 V HA 0.051 4.171 4.120 0.000 0.000 0.281 405 V C 0.948 177.001 176.094 -0.069 0.000 1.019 405 V CA 0.568 62.872 62.300 0.006 0.000 1.062 405 V CB -0.009 31.899 31.823 0.142 0.000 0.979 405 V HN 0.874 nan 8.190 nan 0.000 0.477 406 L N 3.476 124.649 121.223 -0.084 0.000 2.575 406 L HA 0.434 4.774 4.340 0.000 0.000 0.228 406 L C 0.822 177.704 176.870 0.020 0.000 1.075 406 L CA 0.399 55.209 54.840 -0.049 0.000 0.867 406 L CB 0.492 42.503 42.059 -0.081 0.000 1.097 406 L HN 0.753 nan 8.230 nan 0.000 0.485 407 E N 0.477 120.706 120.200 0.049 0.000 2.375 407 E HA 0.356 4.706 4.350 0.000 0.000 0.280 407 E C -1.559 175.083 176.600 0.071 0.000 0.972 407 E CA -0.582 55.853 56.400 0.059 0.000 0.782 407 E CB 2.108 31.845 29.700 0.062 0.000 1.229 407 E HN 0.020 nan 8.360 nan 0.000 0.439 408 I N 4.900 125.504 120.570 0.057 0.000 2.354 408 I HA 0.343 4.513 4.170 0.000 0.000 0.286 408 I C -0.213 175.927 176.117 0.039 0.000 1.007 408 I CA -0.668 60.663 61.300 0.051 0.000 1.167 408 I CB 0.990 39.016 38.000 0.044 0.000 1.320 408 I HN 0.392 nan 8.210 nan 0.000 0.458 409 I N 7.749 128.341 120.570 0.038 0.000 2.416 409 I HA 0.281 4.452 4.170 0.000 0.000 0.288 409 I C -2.037 174.090 176.117 0.017 0.000 1.051 409 I CA -1.771 59.546 61.300 0.028 0.000 1.375 409 I CB 0.130 38.148 38.000 0.030 0.000 1.407 409 I HN 0.278 nan 8.210 nan 0.000 0.516 410 P HA 0.064 nan 4.420 nan 0.000 0.268 410 P C -0.461 176.839 177.300 0.001 0.000 1.205 410 P CA -0.103 63.002 63.100 0.008 0.000 0.771 410 P CB 0.815 32.521 31.700 0.010 0.000 0.858 411 S N 1.478 117.174 115.700 -0.006 0.000 2.681 411 S HA 0.637 5.107 4.470 0.000 0.000 0.299 411 S C -0.408 174.185 174.600 -0.011 0.000 1.113 411 S CA -0.699 57.493 58.200 -0.014 0.000 1.013 411 S CB 0.541 63.724 63.200 -0.028 0.000 1.076 411 S HN 0.445 nan 8.310 nan 0.000 0.534 419 A N 1.230 124.000 122.820 -0.082 0.000 2.279 419 A HA 0.852 5.172 4.320 0.000 0.000 0.303 419 A C -0.552 177.007 177.584 -0.041 0.000 1.108 419 A CA -0.317 51.687 52.037 -0.056 0.000 0.830 419 A CB 1.058 20.025 19.000 -0.056 0.000 1.106 419 A HN 0.425 nan 8.150 nan 0.000 0.493 420 L N 2.248 123.461 121.223 -0.018 0.000 2.276 420 L HA 0.429 4.769 4.340 0.000 0.000 0.286 420 L C -1.063 175.822 176.870 0.025 0.000 1.024 420 L CA -0.630 54.209 54.840 -0.001 0.000 0.826 420 L CB 1.448 43.512 42.059 0.008 0.000 1.211 420 L HN 0.422 nan 8.230 nan 0.000 0.422 421 V N 2.266 122.203 119.914 0.037 0.000 2.384 421 V HA 0.359 4.480 4.120 0.000 0.000 0.287 421 V C 0.162 176.369 176.094 0.189 0.000 1.020 421 V CA -0.392 61.969 62.300 0.101 0.000 0.850 421 V CB 1.743 33.619 31.823 0.088 0.000 0.987 421 V HN 0.709 nan 8.190 nan 0.000 0.436 422 S N 2.679 118.499 115.700 0.200 0.000 2.489 422 S HA 0.919 5.389 4.470 0.000 0.000 0.291 422 S C 0.376 175.083 174.600 0.179 0.000 1.151 422 S CA 0.129 58.464 58.200 0.225 0.000 1.082 422 S CB 1.624 64.910 63.200 0.143 0.000 1.019 422 S HN 1.213 nan 8.310 nan 0.000 0.492 423 G N 1.920 110.761 108.800 0.068 0.000 2.490 423 G HA2 0.453 4.414 3.960 0.000 0.000 0.308 423 G HA3 0.453 4.414 3.960 0.000 0.000 0.308 423 G C -1.927 172.504 174.900 -0.781 0.000 1.286 423 G CA -0.709 44.045 45.100 -0.577 0.000 0.825 423 G HN 0.599 nan 8.290 nan 0.000 0.479 424 K N 0.086 119.837 120.400 -1.081 0.000 2.274 424 K HA 0.635 4.955 4.320 0.000 0.000 0.262 424 K C -0.800 175.381 176.600 -0.700 0.000 0.961 424 K CA -0.708 55.010 56.287 -0.950 0.000 0.833 424 K CB 1.307 33.136 32.500 -1.119 0.000 1.102 424 K HN 0.237 nan 8.250 nan 0.000 0.436 425 L N 4.147 125.191 121.223 -0.298 0.000 2.410 425 L HA 0.074 4.414 4.340 0.000 0.000 0.273 425 L C 1.087 177.838 176.870 -0.199 0.000 1.144 425 L CA 0.622 55.379 54.840 -0.138 0.000 0.863 425 L CB 0.893 42.988 42.059 0.059 0.000 1.140 425 L HN 0.719 nan 8.230 nan 0.000 0.463 426 E N 1.045 121.100 120.200 -0.241 0.000 2.481 426 E HA 0.172 4.523 4.350 0.000 0.000 0.198 426 E C -0.086 176.434 176.600 -0.133 0.000 1.027 426 E CA 0.096 56.389 56.400 -0.178 0.000 0.900 426 E CB 0.847 30.432 29.700 -0.191 0.000 0.993 426 E HN 0.480 nan 8.360 nan 0.000 0.482 427 S N -1.111 114.503 115.700 -0.144 0.000 2.578 427 S HA 0.472 4.942 4.470 0.000 0.000 0.285 427 S C 0.127 174.705 174.600 -0.036 0.000 1.126 427 S CA 0.155 58.298 58.200 -0.095 0.000 0.878 427 S CB 0.876 63.989 63.200 -0.144 0.000 1.091 427 S HN 0.353 nan 8.310 nan 0.000 0.450 428 G N 3.005 111.821 108.800 0.026 0.000 2.566 428 G HA2 0.031 3.991 3.960 0.000 0.000 0.280 428 G HA3 0.031 3.991 3.960 0.000 0.000 0.280 428 G C 0.030 175.013 174.900 0.138 0.000 1.225 428 G CA 0.652 45.803 45.100 0.086 0.000 0.966 428 G HN 2.395 nan 8.290 nan 0.000 0.560 429 S N -1.676 114.137 115.700 0.188 0.000 2.588 429 S HA 0.728 5.198 4.470 0.000 0.000 0.269 429 S C -1.104 173.511 174.600 0.025 0.000 1.157 429 S CA 0.059 58.332 58.200 0.121 0.000 0.824 429 S CB 2.335 65.538 63.200 0.004 0.000 1.126 429 S HN 2.018 nan 8.310 nan 0.000 0.464 430 I N 0.765 121.251 120.570 -0.140 0.000 2.619 430 I HA 0.512 4.682 4.170 0.000 0.000 0.292 430 I C -1.424 174.512 176.117 -0.301 0.000 1.100 430 I CA -0.307 60.759 61.300 -0.391 0.000 1.043 430 I CB 2.199 39.724 38.000 -0.791 0.000 1.239 430 I HN 0.900 nan 8.210 nan 0.000 0.420 431 Q N 6.889 126.521 119.800 -0.280 0.000 2.399 431 Q HA 0.582 4.922 4.340 0.000 0.000 0.276 431 Q C -2.562 173.309 176.000 -0.215 0.000 1.098 431 Q CA -2.152 53.502 55.803 -0.247 0.000 0.827 431 Q CB 1.372 29.988 28.738 -0.203 0.000 1.386 431 Q HN 0.323 nan 8.270 nan 0.000 0.443 432 P HA -0.017 nan 4.420 nan 0.000 0.266 432 P C 0.538 177.762 177.300 -0.127 0.000 1.195 432 P CA 1.178 64.186 63.100 -0.154 0.000 0.768 432 P CB 0.510 32.133 31.700 -0.127 0.000 0.838 433 G N 1.571 110.297 108.800 -0.123 0.000 2.345 433 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 433 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 433 G C 0.270 175.105 174.900 -0.108 0.000 1.058 433 G CA -0.326 44.715 45.100 -0.099 0.000 0.632 433 G HN 0.545 nan 8.290 nan 0.000 0.508 434 E N 0.924 121.040 120.200 -0.140 0.000 2.425 434 E HA 0.505 4.855 4.350 0.000 0.000 0.258 434 E C -0.041 176.459 176.600 -0.167 0.000 1.151 434 E CA 0.584 56.891 56.400 -0.154 0.000 0.958 434 E CB 0.628 30.201 29.700 -0.211 0.000 0.968 434 E HN 0.279 nan 8.360 nan 0.000 0.451 435 S N 0.067 115.683 115.700 -0.140 0.000 2.648 435 S HA 0.628 5.098 4.470 0.000 0.000 0.305 435 S C -1.151 173.379 174.600 -0.116 0.000 1.094 435 S CA -0.802 57.332 58.200 -0.109 0.000 0.983 435 S CB 0.969 64.151 63.200 -0.030 0.000 1.101 435 S HN 0.391 nan 8.310 nan 0.000 0.514 436 L N -0.849 120.330 121.223 -0.073 0.000 2.434 436 L HA 0.834 5.174 4.340 0.000 0.000 0.260 436 L C -0.668 176.219 176.870 0.029 0.000 0.983 436 L CA -0.497 54.342 54.840 -0.001 0.000 0.820 436 L CB 1.427 43.474 42.059 -0.021 0.000 1.361 436 L HN 0.446 nan 8.230 nan 0.000 0.410 437 T N 2.733 117.326 114.554 0.066 0.000 2.855 437 T HA 0.740 5.090 4.350 0.000 0.000 0.281 437 T C -0.056 174.574 174.700 -0.117 0.000 1.007 437 T CA -0.207 61.857 62.100 -0.060 0.000 1.009 437 T CB 1.200 70.001 68.868 -0.112 0.000 0.983 437 T HN 0.531 nan 8.240 nan 0.000 0.455 438 I N 2.469 122.893 120.570 -0.244 0.000 2.460 438 I HA 0.465 4.635 4.170 0.000 0.000 0.298 438 I C -0.954 174.942 176.117 -0.368 0.000 0.989 438 I CA -1.002 60.209 61.300 -0.150 0.000 1.173 438 I CB 1.280 39.236 38.000 -0.073 0.000 1.338 438 I HN 0.583 nan 8.210 nan 0.000 0.456 439 Y N 5.075 125.403 120.300 0.047 0.000 2.468 439 Y HA 0.357 4.907 4.550 0.000 0.000 0.342 439 Y C -1.843 174.094 175.900 0.062 0.000 1.021 439 Y CA -1.863 56.268 58.100 0.051 0.000 1.079 439 Y CB 1.385 39.869 38.460 0.040 0.000 1.226 439 Y HN 0.369 nan 8.280 nan 0.000 0.460 440 P HA -0.017 nan 4.420 nan 0.000 0.261 440 P C 1.091 178.481 177.300 0.150 0.000 1.268 440 P CA 0.705 63.956 63.100 0.253 0.000 0.833 440 P CB 0.283 32.159 31.700 0.293 0.000 1.231 441 S N 0.448 116.179 115.700 0.051 0.000 2.442 441 S HA -0.165 4.305 4.470 0.000 0.000 0.236 441 S C 0.974 175.551 174.600 -0.038 0.000 1.007 441 S CA 0.547 58.751 58.200 0.007 0.000 0.965 441 S CB -1.275 61.840 63.200 -0.141 0.000 0.773 441 S HN 0.233 nan 8.310 nan 0.000 0.504 442 E N 1.157 121.242 120.200 -0.192 0.000 2.360 442 E HA -0.227 4.123 4.350 0.000 0.000 0.238 442 E C -0.412 176.088 176.600 -0.168 0.000 1.186 442 E CA 0.703 56.928 56.400 -0.292 0.000 0.719 442 E CB -1.908 27.730 29.700 -0.102 0.000 1.236 442 E HN 0.955 nan 8.360 nan 0.000 0.386 443 Q N -0.485 119.183 119.800 -0.219 0.000 2.259 443 Q HA 0.558 4.898 4.340 0.000 0.000 0.249 443 Q C -0.410 175.561 176.000 -0.047 0.000 0.914 443 Q CA -0.510 55.218 55.803 -0.125 0.000 0.904 443 Q CB 1.571 30.125 28.738 -0.306 0.000 1.213 443 Q HN -0.070 nan 8.270 nan 0.000 0.428 444 S N 1.899 117.664 115.700 0.108 0.000 2.461 444 S HA 0.356 4.826 4.470 0.000 0.000 0.322 444 S C -0.625 174.039 174.600 0.107 0.000 1.063 444 S CA -0.729 57.548 58.200 0.127 0.000 1.120 444 S CB 0.181 63.520 63.200 0.231 0.000 0.968 444 S HN 0.633 nan 8.310 nan 0.000 0.467 445 C N 3.372 122.682 119.300 0.016 0.000 2.349 445 C HA 0.643 5.103 4.460 0.000 0.000 0.361 445 C C 0.348 175.296 174.990 -0.069 0.000 1.189 445 C CA -1.081 57.917 59.018 -0.034 0.000 2.155 445 C CB -0.048 27.659 27.740 -0.055 0.000 2.336 445 C HN 0.700 nan 8.230 nan 0.000 0.540 446 I N 1.557 122.068 120.570 -0.097 0.000 2.441 446 I HA 0.420 4.590 4.170 0.000 0.000 0.295 446 I C -0.147 175.891 176.117 -0.131 0.000 0.994 446 I CA -0.391 60.841 61.300 -0.112 0.000 1.144 446 I CB 1.608 39.544 38.000 -0.106 0.000 1.314 446 I HN 0.525 nan 8.210 nan 0.000 0.445 447 V N 5.741 125.560 119.914 -0.159 0.000 2.383 447 V HA 0.314 4.434 4.120 0.000 0.000 0.275 447 V C 0.224 176.231 176.094 -0.145 0.000 1.036 447 V CA -0.056 62.141 62.300 -0.172 0.000 0.889 447 V CB 1.329 33.011 31.823 -0.236 0.000 0.985 447 V HN 0.925 nan 8.190 nan 0.000 0.459 448 D N 4.459 124.785 120.400 -0.123 0.000 2.449 448 D HA 0.195 4.835 4.640 0.000 0.000 0.210 448 D C 0.095 176.335 176.300 -0.100 0.000 1.094 448 D CA 0.141 54.078 54.000 -0.105 0.000 0.846 448 D CB 0.468 41.214 40.800 -0.089 0.000 1.003 448 D HN 0.491 nan 8.370 nan 0.000 0.504 449 K N 0.618 120.956 120.400 -0.105 0.000 2.501 449 K HA 0.437 4.757 4.320 0.000 0.000 0.252 449 K C -0.807 175.729 176.600 -0.106 0.000 0.934 449 K CA -0.527 55.700 56.287 -0.099 0.000 0.797 449 K CB 2.769 35.220 32.500 -0.081 0.000 1.270 449 K HN 0.014 nan 8.250 nan 0.000 0.431 450 I N 3.036 123.541 120.570 -0.110 0.000 2.388 450 I HA 0.202 4.372 4.170 0.000 0.000 0.281 450 I C 0.097 176.170 176.117 -0.074 0.000 1.046 450 I CA -0.573 60.668 61.300 -0.098 0.000 1.187 450 I CB 1.149 39.076 38.000 -0.121 0.000 1.351 450 I HN 0.268 nan 8.210 nan 0.000 0.472 451 Q N 3.937 123.707 119.800 -0.051 0.000 2.299 451 Q HA 0.639 4.979 4.340 0.000 0.000 0.246 451 Q C -0.588 175.395 176.000 -0.028 0.000 0.935 451 Q CA -0.152 55.626 55.803 -0.042 0.000 0.887 451 Q CB 2.879 31.601 28.738 -0.026 0.000 1.223 451 Q HN 0.524 nan 8.270 nan 0.000 0.439 452 V N 0.321 120.209 119.914 -0.044 0.000 3.156 452 V HA 0.839 4.960 4.120 0.000 0.000 0.306 452 V C -0.971 175.061 176.094 -0.103 0.000 1.468 452 V CA 0.422 62.682 62.300 -0.067 0.000 1.047 452 V CB 1.895 33.684 31.823 -0.055 0.000 1.078 452 V HN 1.006 nan 8.190 nan 0.000 0.468 453 G N 1.236 109.922 108.800 -0.191 0.000 2.746 453 G HA2 -0.119 3.841 3.960 0.000 0.000 0.685 453 G HA3 -0.119 3.841 3.960 0.000 0.000 0.685 453 G C 0.592 175.314 174.900 -0.297 0.000 1.350 453 G CA 0.332 45.311 45.100 -0.202 0.000 0.837 453 G HN 1.563 nan 8.290 nan 0.000 0.564 454 S N -0.652 114.937 115.700 -0.185 0.000 2.419 454 S HA -0.129 4.341 4.470 0.000 0.000 0.235 454 S C 2.136 176.728 174.600 -0.014 0.000 1.019 454 S CA 2.310 60.469 58.200 -0.067 0.000 0.982 454 S CB -0.208 63.036 63.200 0.074 0.000 0.789 454 S HN 0.627 nan 8.310 nan 0.000 0.490 455 Q N 0.322 120.114 119.800 -0.013 0.000 1.858 455 Q HA -0.037 4.303 4.340 0.000 0.000 0.224 455 Q C 0.698 176.706 176.000 0.013 0.000 0.980 455 Q CA 1.176 56.991 55.803 0.019 0.000 0.868 455 Q CB -0.032 28.734 28.738 0.046 0.000 0.920 455 Q HN 0.504 nan 8.270 nan 0.000 0.427 463 E N 2.268 122.440 120.200 -0.048 0.000 2.283 463 E HA 0.320 4.670 4.350 0.000 0.000 0.278 463 E C -0.617 175.919 176.600 -0.106 0.000 1.027 463 E CA -0.084 56.259 56.400 -0.095 0.000 0.843 463 E CB 1.719 31.423 29.700 0.007 0.000 1.062 463 E HN 0.318 nan 8.360 nan 0.000 0.401 464 E N 1.046 121.175 120.200 -0.119 0.000 2.340 464 E HA 0.317 4.667 4.350 0.000 0.000 0.273 464 E C -0.806 175.751 176.600 -0.073 0.000 0.891 464 E CA -0.702 55.639 56.400 -0.098 0.000 0.757 464 E CB 2.164 31.792 29.700 -0.120 0.000 1.231 464 E HN 0.531 nan 8.360 nan 0.000 0.439 465 T N -1.985 112.522 114.554 -0.077 0.000 2.927 465 T HA 0.329 4.679 4.350 0.000 0.000 0.286 465 T C -0.127 174.471 174.700 -0.170 0.000 1.040 465 T CA -0.719 61.330 62.100 -0.084 0.000 1.010 465 T CB 1.313 70.151 68.868 -0.050 0.000 1.177 465 T HN 0.232 nan 8.240 nan 0.000 0.546 466 D N -0.005 120.234 120.400 -0.268 0.000 2.369 466 D HA 0.295 4.936 4.640 0.000 0.000 0.211 466 D C -0.235 175.735 176.300 -0.550 0.000 1.077 466 D CA 0.316 54.087 54.000 -0.383 0.000 0.842 466 D CB 0.679 41.188 40.800 -0.485 0.000 0.947 466 D HN 0.366 nan 8.370 nan 0.000 0.509 467 V N 0.996 120.519 119.914 -0.651 0.000 2.663 467 V HA 0.449 4.570 4.120 0.000 0.000 0.286 467 V C -0.509 175.223 176.094 -0.604 0.000 1.085 467 V CA -1.250 60.570 62.300 -0.801 0.000 0.916 467 V CB 1.572 32.527 31.823 -1.446 0.000 1.039 467 V HN 0.061 nan 8.190 nan 0.000 0.453 468 A N 6.320 128.965 122.820 -0.292 0.000 2.309 468 A HA 0.964 5.285 4.320 0.000 0.000 0.298 468 A C -0.293 177.270 177.584 -0.035 0.000 1.165 468 A CA -0.427 51.550 52.037 -0.101 0.000 0.821 468 A CB 0.820 19.815 19.000 -0.008 0.000 1.102 468 A HN 1.197 nan 8.150 nan 0.000 0.500 469 I N -0.647 119.951 120.570 0.046 0.000 3.108 469 I HA 0.572 4.742 4.170 0.000 0.000 0.312 469 I C 0.011 176.182 176.117 0.090 0.000 1.095 469 I CA -1.229 60.121 61.300 0.083 0.000 1.000 469 I CB 1.754 39.825 38.000 0.119 0.000 1.229 469 I HN 0.718 nan 8.210 nan 0.000 0.454 470 K N 1.739 122.186 120.400 0.079 0.000 2.569 470 K HA 0.162 4.482 4.320 0.000 0.000 0.280 470 K C 0.869 177.509 176.600 0.066 0.000 0.984 470 K CA 1.692 58.008 56.287 0.049 0.000 1.064 470 K CB -0.067 32.454 32.500 0.035 0.000 0.866 470 K HN 1.101 nan 8.250 nan 0.000 0.492 471 G N 3.094 111.922 108.800 0.047 0.000 2.317 471 G HA2 -0.228 3.733 3.960 0.000 0.000 0.227 471 G HA3 -0.228 3.733 3.960 0.000 0.000 0.227 471 G C -0.435 174.572 174.900 0.177 0.000 1.042 471 G CA 0.127 45.306 45.100 0.133 0.000 0.623 471 G HN 0.753 nan 8.290 nan 0.000 0.509 472 D N 1.063 121.497 120.400 0.057 0.000 2.493 472 D HA 0.353 4.994 4.640 0.000 0.000 0.240 472 D C 0.314 176.657 176.300 0.072 0.000 1.142 472 D CA 0.454 54.438 54.000 -0.027 0.000 0.872 472 D CB 0.063 40.862 40.800 -0.003 0.000 1.173 472 D HN 0.247 nan 8.370 nan 0.000 0.467 473 F N 1.605 121.510 119.950 -0.074 0.000 2.420 473 F HA 0.313 4.840 4.527 0.000 0.000 0.352 473 F C 0.952 176.776 175.800 0.039 0.000 1.108 473 F CA -0.544 57.477 58.000 0.036 0.000 1.162 473 F CB 0.986 40.079 39.000 0.155 0.000 1.118 473 F HN 0.066 nan 8.300 nan 0.000 0.510 474 V N 0.065 120.107 119.914 0.214 0.000 3.202 474 V HA 0.723 4.843 4.120 0.000 0.000 0.306 474 V C -0.895 175.322 176.094 0.204 0.000 1.283 474 V CA -0.681 61.720 62.300 0.168 0.000 1.065 474 V CB 2.053 33.959 31.823 0.138 0.000 1.079 474 V HN 0.532 nan 8.190 nan 0.000 0.448 475 T N 2.715 117.344 114.554 0.126 0.000 2.841 475 T HA 0.695 5.045 4.350 0.000 0.000 0.285 475 T C -0.617 174.104 174.700 0.036 0.000 0.991 475 T CA -0.285 61.881 62.100 0.110 0.000 0.966 475 T CB 1.069 69.978 68.868 0.068 0.000 0.962 475 T HN 0.714 nan 8.240 nan 0.000 0.438 476 L N 3.032 124.257 121.223 0.002 0.000 2.289 476 L HA 0.538 4.878 4.340 0.000 0.000 0.285 476 L C 0.461 177.286 176.870 -0.074 0.000 1.049 476 L CA -0.835 53.948 54.840 -0.096 0.000 0.804 476 L CB 1.097 43.020 42.059 -0.227 0.000 1.195 476 L HN 0.404 nan 8.230 nan 0.000 0.428 477 K N 4.946 125.296 120.400 -0.083 0.000 2.264 477 K HA 0.509 4.829 4.320 0.000 0.000 0.277 477 K C -1.172 175.370 176.600 -0.095 0.000 1.067 477 K CA -0.434 55.809 56.287 -0.074 0.000 0.900 477 K CB 0.601 33.062 32.500 -0.065 0.000 1.124 477 K HN 0.576 nan 8.250 nan 0.000 0.469 478 L N 4.460 125.627 121.223 -0.094 0.000 2.325 478 L HA 0.507 4.847 4.340 0.000 0.000 0.278 478 L C 0.175 176.980 176.870 -0.109 0.000 1.023 478 L CA -1.013 53.762 54.840 -0.108 0.000 0.811 478 L CB 1.719 43.715 42.059 -0.105 0.000 1.249 478 L HN 0.559 nan 8.230 nan 0.000 0.431 479 R N 2.258 122.689 120.500 -0.114 0.000 2.474 479 R HA 0.365 4.705 4.340 0.000 0.000 0.295 479 R C -0.284 175.936 176.300 -0.132 0.000 0.980 479 R CA -0.645 55.381 56.100 -0.123 0.000 0.934 479 R CB 1.016 31.247 30.300 -0.114 0.000 1.101 479 R HN 0.475 nan 8.270 nan 0.000 0.469 480 K N -0.424 119.876 120.400 -0.167 0.000 3.299 480 K HA -0.168 4.152 4.320 0.000 0.000 0.284 480 K C -1.071 175.465 176.600 -0.107 0.000 1.235 480 K CA 0.757 56.955 56.287 -0.148 0.000 0.833 480 K CB -1.166 31.270 32.500 -0.105 0.000 1.330 480 K HN 0.689 nan 8.250 nan 0.000 0.510 481 A N 0.513 123.190 122.820 -0.238 0.000 2.324 481 A HA 0.692 5.012 4.320 0.000 0.000 0.330 481 A C -0.837 176.589 177.584 -0.264 0.000 1.165 481 A CA -0.445 51.518 52.037 -0.123 0.000 0.813 481 A CB 0.425 19.367 19.000 -0.097 0.000 1.197 481 A HN 0.261 nan 8.150 nan 0.000 0.484 482 Y N 2.270 122.513 120.300 -0.094 0.000 2.787 482 Y HA 0.337 4.887 4.550 0.000 0.000 0.352 482 Y C -2.026 173.842 175.900 -0.053 0.000 1.027 482 Y CA -2.257 55.824 58.100 -0.033 0.000 1.219 482 Y CB 1.045 39.554 38.460 0.083 0.000 1.110 482 Y HN 0.540 nan 8.280 nan 0.000 0.614 483 P HA -0.223 nan 4.420 nan 0.000 0.218 483 P C 0.721 178.055 177.300 0.057 0.000 1.146 483 P CA 1.714 64.837 63.100 0.038 0.000 0.820 483 P CB 0.402 32.114 31.700 0.020 0.000 0.778 484 E N -1.016 119.241 120.200 0.094 0.000 2.204 484 E HA -0.140 4.210 4.350 0.000 0.000 0.195 484 E C 0.996 177.646 176.600 0.083 0.000 0.990 484 E CA 1.078 57.533 56.400 0.091 0.000 0.821 484 E CB -0.610 29.161 29.700 0.119 0.000 0.750 484 E HN 0.259 nan 8.360 nan 0.000 0.477 485 D N -0.322 120.125 120.400 0.078 0.000 2.462 485 D HA 0.226 4.867 4.640 0.000 0.000 0.221 485 D C -0.305 175.993 176.300 -0.002 0.000 1.173 485 D CA -0.057 53.972 54.000 0.049 0.000 0.831 485 D CB 0.408 41.256 40.800 0.079 0.000 1.001 485 D HN 0.125 nan 8.370 nan 0.000 0.499 486 I N 0.405 120.982 120.570 0.011 0.000 2.525 486 I HA 0.376 4.546 4.170 0.000 0.000 0.301 486 I C 0.093 176.232 176.117 0.037 0.000 0.992 486 I CA -0.631 60.680 61.300 0.018 0.000 1.162 486 I CB 1.838 39.847 38.000 0.016 0.000 1.332 486 I HN -0.327 nan 8.210 nan 0.000 0.458 487 Q N 3.051 122.879 119.800 0.046 0.000 2.534 487 Q HA 0.339 4.679 4.340 0.000 0.000 0.290 487 Q C -1.188 174.840 176.000 0.047 0.000 0.991 487 Q CA -0.947 54.882 55.803 0.045 0.000 0.783 487 Q CB 2.695 31.458 28.738 0.043 0.000 1.470 487 Q HN 0.565 nan 8.270 nan 0.000 0.406 488 N N -0.019 118.705 118.700 0.040 0.000 2.412 488 N HA 0.022 4.762 4.740 0.000 0.000 0.254 488 N C 0.702 176.229 175.510 0.029 0.000 1.232 488 N CA 1.443 54.513 53.050 0.032 0.000 0.880 488 N CB 0.459 38.964 38.487 0.029 0.000 1.076 488 N HN 0.933 nan 8.380 nan 0.000 0.458 489 G N 1.290 110.097 108.800 0.013 0.000 2.199 489 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 489 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 489 G C 0.019 174.936 174.900 0.027 0.000 0.982 489 G CA -0.029 45.076 45.100 0.009 0.000 0.632 489 G HN 0.587 nan 8.290 nan 0.000 0.529 490 D N -0.493 119.938 120.400 0.050 0.000 2.352 490 D HA 0.531 5.171 4.640 0.000 0.000 0.238 490 D C 0.239 176.591 176.300 0.087 0.000 1.286 490 D CA 0.265 54.315 54.000 0.084 0.000 0.923 490 D CB 0.695 41.551 40.800 0.094 0.000 1.146 490 D HN 0.200 nan 8.370 nan 0.000 0.471 491 L N 0.321 121.629 121.223 0.142 0.000 2.438 491 L HA 0.589 4.929 4.340 0.000 0.000 0.270 491 L C -0.960 176.061 176.870 0.252 0.000 0.972 491 L CA -0.528 54.396 54.840 0.140 0.000 0.831 491 L CB 1.477 43.588 42.059 0.086 0.000 1.273 491 L HN 0.423 nan 8.230 nan 0.000 0.405 492 A N 3.192 126.152 122.820 0.233 0.000 2.320 492 A HA 1.032 5.352 4.320 0.000 0.000 0.334 492 A C -0.754 176.943 177.584 0.187 0.000 1.147 492 A CA 0.180 52.372 52.037 0.258 0.000 0.820 492 A CB 1.512 20.671 19.000 0.264 0.000 1.218 492 A HN 1.063 nan 8.150 nan 0.000 0.482 493 A N 0.371 123.371 122.820 0.300 0.000 2.602 493 A HA 0.742 5.062 4.320 0.000 0.000 0.290 493 A C 0.032 177.835 177.584 0.366 0.000 1.114 493 A CA -0.394 51.784 52.037 0.235 0.000 0.683 493 A CB 0.283 19.362 19.000 0.132 0.000 1.281 493 A HN 1.288 nan 8.150 nan 0.000 0.416 494 S N -0.016 115.877 115.700 0.322 0.000 2.553 494 S HA 0.144 4.614 4.470 0.000 0.000 0.293 494 S C 1.814 176.552 174.600 0.230 0.000 1.296 494 S CA 0.227 58.571 58.200 0.239 0.000 1.046 494 S CB 0.686 64.008 63.200 0.204 0.000 0.810 494 S HN 1.738 nan 8.310 nan 0.000 0.505 495 V N -0.109 119.897 119.914 0.153 0.000 2.626 495 V HA -0.115 4.006 4.120 0.000 0.000 0.252 495 V C 1.347 177.526 176.094 0.142 0.000 1.067 495 V CA 1.728 64.110 62.300 0.137 0.000 1.081 495 V CB -0.872 31.003 31.823 0.086 0.000 0.686 495 V HN 0.886 nan 8.190 nan 0.000 0.468 496 D N -1.634 118.850 120.400 0.141 0.000 2.325 496 D HA 0.037 4.678 4.640 0.000 0.000 0.225 496 D C 0.311 176.702 176.300 0.153 0.000 1.096 496 D CA -0.333 53.738 54.000 0.118 0.000 0.844 496 D CB -0.604 40.248 40.800 0.087 0.000 0.925 496 D HN 0.643 nan 8.370 nan 0.000 0.513 497 Y N 1.650 121.988 120.300 0.063 0.000 2.335 497 Y HA 0.384 4.934 4.550 0.000 0.000 0.339 497 Y C 0.195 176.096 175.900 0.001 0.000 0.987 497 Y CA -0.811 57.309 58.100 0.033 0.000 1.140 497 Y CB 1.402 39.886 38.460 0.040 0.000 1.173 497 Y HN -0.023 nan 8.280 nan 0.000 0.486 498 S N 1.560 116.993 115.700 -0.445 0.000 2.592 498 S HA 0.225 4.695 4.470 0.000 0.000 0.243 498 S C 0.051 174.332 174.600 -0.531 0.000 1.160 498 S CA -0.340 57.657 58.200 -0.338 0.000 1.145 498 S CB 0.190 63.301 63.200 -0.148 0.000 0.909 498 S HN 0.540 nan 8.310 nan 0.000 0.487 499 S N 0.848 116.046 115.700 -0.836 0.000 2.559 499 S HA 0.385 4.855 4.470 0.000 0.000 0.226 499 S C 0.440 174.669 174.600 -0.619 0.000 1.030 499 S CA -0.397 57.436 58.200 -0.611 0.000 0.956 499 S CB 0.045 62.937 63.200 -0.512 0.000 0.900 499 S HN 0.578 nan 8.310 nan 0.000 0.510 500 I N 3.513 123.699 120.570 -0.640 0.000 2.496 500 I HA 0.229 4.399 4.170 0.000 0.000 0.285 500 I C 0.112 175.701 176.117 -0.881 0.000 1.080 500 I CA 0.194 61.111 61.300 -0.638 0.000 1.404 500 I CB 0.386 37.924 38.000 -0.770 0.000 1.403 500 I HN 0.228 nan 8.210 nan 0.000 0.539 501 H N 3.413 122.354 119.070 -0.216 0.000 2.980 501 H HA 0.448 5.004 4.556 0.000 0.000 0.367 501 H C -1.016 174.237 175.328 -0.126 0.000 1.206 501 H CA -0.809 55.143 56.048 -0.159 0.000 1.126 501 H CB 2.064 31.746 29.762 -0.133 0.000 1.838 501 H HN 0.427 nan 8.280 nan 0.000 0.552 502 S N 0.301 115.986 115.700 -0.025 0.000 2.593 502 S HA 0.844 5.314 4.470 0.000 0.000 0.297 502 S C -0.289 174.128 174.600 -0.305 0.000 1.112 502 S CA -0.648 57.466 58.200 -0.144 0.000 1.043 502 S CB 2.031 65.072 63.200 -0.264 0.000 1.054 502 S HN 0.793 nan 8.310 nan 0.000 0.516 503 A N 1.164 123.849 122.820 -0.225 0.000 2.612 503 A HA 0.585 4.905 4.320 0.000 0.000 0.293 503 A C 0.100 177.695 177.584 0.019 0.000 1.075 503 A CA -0.552 51.373 52.037 -0.187 0.000 0.680 503 A CB 1.029 20.062 19.000 0.056 0.000 1.279 503 A HN 0.602 nan 8.150 nan 0.000 0.411 504 Q N -0.412 119.392 119.800 0.007 0.000 2.165 504 Q HA 0.076 4.416 4.340 0.000 0.000 0.197 504 Q C 0.139 176.104 176.000 -0.058 0.000 0.952 504 Q CA 1.358 57.241 55.803 0.132 0.000 0.848 504 Q CB 0.127 28.942 28.738 0.129 0.000 0.931 504 Q HN 0.788 nan 8.270 nan 0.000 0.470 505 C N 1.173 120.419 119.300 -0.089 0.000 2.456 505 C HA 0.756 5.216 4.460 0.000 0.000 0.325 505 C C -0.392 174.531 174.990 -0.110 0.000 1.217 505 C CA -1.002 57.890 59.018 -0.211 0.000 1.687 505 C CB 0.246 27.919 27.740 -0.110 0.000 2.270 505 C HN 0.347 nan 8.230 nan 0.000 0.499 506 F N -0.418 119.542 119.950 0.017 0.000 2.713 506 F HA 0.769 5.297 4.527 0.000 0.000 0.311 506 F C -1.132 174.687 175.800 0.032 0.000 1.141 506 F CA -1.402 56.605 58.000 0.012 0.000 0.939 506 F CB 0.339 39.347 39.000 0.013 0.000 1.325 506 F HN 0.251 nan 8.300 nan 0.000 0.453 507 V N 2.596 122.700 119.914 0.316 0.000 2.472 507 V HA 0.515 4.635 4.120 0.000 0.000 0.290 507 V C -0.674 175.592 176.094 0.288 0.000 1.037 507 V CA -0.521 61.918 62.300 0.232 0.000 0.908 507 V CB 1.362 33.274 31.823 0.149 0.000 0.985 507 V HN 0.597 nan 8.190 nan 0.000 0.454 508 L N 3.738 125.114 121.223 0.256 0.000 2.296 508 L HA 0.424 4.764 4.340 0.000 0.000 0.286 508 L C 0.320 177.291 176.870 0.169 0.000 1.023 508 L CA -0.132 54.827 54.840 0.199 0.000 0.812 508 L CB 1.484 43.642 42.059 0.165 0.000 1.223 508 L HN 0.758 nan 8.230 nan 0.000 0.421 509 E N 3.719 124.007 120.200 0.146 0.000 1.944 509 E HA 0.233 4.584 4.350 0.000 0.000 0.272 509 E C -1.159 175.369 176.600 -0.119 0.000 1.195 509 E CA -0.385 55.997 56.400 -0.029 0.000 0.926 509 E CB 0.374 30.107 29.700 0.055 0.000 1.051 509 E HN 0.421 nan 8.360 nan 0.000 0.404 510 L N 4.419 125.534 121.223 -0.180 0.000 2.307 510 L HA 0.412 4.752 4.340 0.000 0.000 0.284 510 L C -0.681 176.062 176.870 -0.213 0.000 1.023 510 L CA -0.096 54.641 54.840 -0.171 0.000 0.810 510 L CB 2.093 44.055 42.059 -0.161 0.000 1.231 510 L HN 0.373 nan 8.230 nan 0.000 0.423 511 T N 3.039 117.450 114.554 -0.238 0.000 2.807 511 T HA 0.423 4.773 4.350 0.000 0.000 0.279 511 T C -0.560 173.852 174.700 -0.480 0.000 0.993 511 T CA -0.282 61.663 62.100 -0.258 0.000 0.970 511 T CB 1.237 70.003 68.868 -0.170 0.000 0.950 511 T HN 0.651 nan 8.240 nan 0.000 0.441 512 T N 3.187 117.509 114.554 -0.387 0.000 2.829 512 T HA 0.692 5.043 4.350 0.000 0.000 0.280 512 T C -0.484 174.032 174.700 -0.308 0.000 0.999 512 T CA -0.558 61.260 62.100 -0.471 0.000 0.983 512 T CB 0.194 68.927 68.868 -0.226 0.000 0.968 512 T HN 0.277 nan 8.240 nan 0.000 0.446 513 F N 1.387 121.332 119.950 -0.009 0.000 2.433 513 F HA 0.518 5.045 4.527 0.000 0.000 0.288 513 F C 1.287 177.097 175.800 0.015 0.000 0.996 513 F CA -1.013 56.990 58.000 0.006 0.000 1.104 513 F CB -0.138 38.870 39.000 0.012 0.000 1.946 513 F HN 0.410 nan 8.300 nan 0.000 0.583 517 R N 0.979 121.499 120.500 0.034 0.000 2.787 517 R HA 0.721 5.061 4.340 0.000 0.000 0.271 517 R C -2.397 173.924 176.300 0.036 0.000 0.993 517 R CA -1.329 54.787 56.100 0.026 0.000 0.993 517 R CB 0.708 31.022 30.300 0.025 0.000 1.155 517 R HN 0.019 nan 8.270 nan 0.000 0.486 518 P HA 0.210 nan 4.420 nan 0.000 0.276 518 P C -0.861 176.477 177.300 0.064 0.000 1.261 518 P CA -0.587 62.559 63.100 0.076 0.000 0.800 518 P CB 0.558 32.328 31.700 0.116 0.000 1.066 519 L N 0.772 122.034 121.223 0.065 0.000 2.312 519 L HA 0.450 4.790 4.340 0.000 0.000 0.281 519 L C 0.067 176.975 176.870 0.063 0.000 1.070 519 L CA -0.350 54.515 54.840 0.041 0.000 0.805 519 L CB 0.218 42.269 42.059 -0.014 0.000 1.174 519 L HN 0.177 nan 8.230 nan 0.000 0.434 520 L N 3.111 124.370 121.223 0.059 0.000 2.327 520 L HA 0.559 4.899 4.340 0.000 0.000 0.258 520 L C -2.426 174.471 176.870 0.046 0.000 1.024 520 L CA -2.210 52.664 54.840 0.057 0.000 0.825 520 L CB 2.105 44.196 42.059 0.054 0.000 1.386 520 L HN 0.298 nan 8.230 nan 0.000 0.417 521 P HA 0.073 nan 4.420 nan 0.000 0.261 521 P C 0.653 177.970 177.300 0.029 0.000 1.183 521 P CA 1.075 64.190 63.100 0.024 0.000 0.761 521 P CB 0.557 32.264 31.700 0.013 0.000 0.785 522 G N 2.058 110.877 108.800 0.032 0.000 2.254 522 G HA2 -0.228 3.732 3.960 0.000 0.000 0.225 522 G HA3 -0.228 3.732 3.960 0.000 0.000 0.225 522 G C 0.359 175.283 174.900 0.041 0.000 1.003 522 G CA -0.093 45.021 45.100 0.023 0.000 0.622 522 G HN 0.560 nan 8.290 nan 0.000 0.507 523 T N 4.534 119.132 114.554 0.074 0.000 2.778 523 T HA 0.421 4.771 4.350 0.000 0.000 0.282 523 T C -1.928 172.873 174.700 0.170 0.000 0.983 523 T CA 0.643 62.809 62.100 0.111 0.000 1.193 523 T CB 1.383 70.325 68.868 0.124 0.000 0.938 523 T HN 0.338 nan 8.240 nan 0.000 0.523 524 P HA 0.730 nan 4.420 nan 0.000 0.283 524 P C -0.822 176.586 177.300 0.180 0.000 1.278 524 P CA -0.702 62.409 63.100 0.019 0.000 0.834 524 P CB 0.824 32.495 31.700 -0.048 0.000 1.150 525 F N -2.542 117.414 119.950 0.010 0.000 3.122 525 F HA 0.620 5.147 4.527 0.000 0.000 0.325 525 F C -1.887 173.920 175.800 0.012 0.000 1.162 525 F CA -1.300 56.717 58.000 0.028 0.000 0.876 525 F CB 0.090 39.116 39.000 0.043 0.000 1.429 525 F HN -0.090 nan 8.300 nan 0.000 0.484 526 I N 2.478 123.200 120.570 0.254 0.000 2.354 526 I HA 0.466 4.636 4.170 0.000 0.000 0.292 526 I C -0.813 175.420 176.117 0.194 0.000 0.989 526 I CA -0.566 60.758 61.300 0.040 0.000 1.188 526 I CB 1.537 39.499 38.000 -0.062 0.000 1.342 526 I HN 0.621 nan 8.210 nan 0.000 0.457 527 L N 7.045 128.292 121.223 0.040 0.000 2.290 527 L HA 0.499 4.839 4.340 0.000 0.000 0.284 527 L C -1.149 175.664 176.870 -0.095 0.000 1.078 527 L CA 0.367 55.313 54.840 0.176 0.000 0.815 527 L CB 0.073 42.262 42.059 0.217 0.000 1.162 527 L HN 0.297 nan 8.230 nan 0.000 0.435 528 F N 6.286 126.326 119.950 0.149 0.000 2.443 528 F HA 0.602 5.129 4.527 0.000 0.000 0.335 528 F C 0.051 175.894 175.800 0.071 0.000 1.104 528 F CA -0.394 57.663 58.000 0.094 0.000 1.013 528 F CB 1.538 40.585 39.000 0.078 0.000 1.136 528 F HN 0.320 nan 8.300 nan 0.000 0.470 529 I N 3.134 123.820 120.570 0.193 0.000 2.667 529 I HA 0.515 4.685 4.170 0.000 0.000 0.288 529 I C 0.233 176.394 176.117 0.073 0.000 1.267 529 I CA -0.054 61.307 61.300 0.102 0.000 1.055 529 I CB 0.931 38.960 38.000 0.049 0.000 1.294 529 I HN 0.757 nan 8.210 nan 0.000 0.429 530 G N 5.366 114.194 108.800 0.048 0.000 2.672 530 G HA2 -0.343 3.617 3.960 0.000 0.000 0.324 530 G HA3 -0.343 3.617 3.960 0.000 0.000 0.324 530 G C 0.605 175.540 174.900 0.058 0.000 1.286 530 G CA 1.042 46.157 45.100 0.025 0.000 1.004 530 G HN 1.584 nan 8.290 nan 0.000 0.548 531 V N -1.971 117.968 119.914 0.042 0.000 3.444 531 V HA 0.613 4.733 4.120 0.000 0.000 0.308 531 V C 0.677 176.816 176.094 0.075 0.000 1.371 531 V CA 1.107 63.442 62.300 0.059 0.000 1.141 531 V CB -0.185 31.657 31.823 0.031 0.000 1.037 531 V HN 0.531 nan 8.190 nan 0.000 0.433 532 K N 1.758 122.202 120.400 0.073 0.000 2.156 532 K HA 0.662 4.982 4.320 0.000 0.000 0.250 532 K C -0.223 176.391 176.600 0.024 0.000 0.955 532 K CA -0.456 55.859 56.287 0.047 0.000 0.855 532 K CB 1.939 34.458 32.500 0.032 0.000 1.101 532 K HN 0.676 nan 8.250 nan 0.000 0.434 533 E N 1.619 121.774 120.200 -0.074 0.000 2.369 533 E HA 0.415 4.765 4.350 0.000 0.000 0.270 533 E C -1.484 174.973 176.600 -0.239 0.000 0.909 533 E CA -0.890 55.312 56.400 -0.330 0.000 0.775 533 E CB 2.197 31.545 29.700 -0.587 0.000 1.270 533 E HN 0.289 nan 8.360 nan 0.000 0.445 534 Q N 1.874 121.501 119.800 -0.288 0.000 2.378 534 Q HA 0.373 4.713 4.340 0.000 0.000 0.262 534 Q C -2.928 172.960 176.000 -0.186 0.000 0.978 534 Q CA -1.656 54.051 55.803 -0.161 0.000 0.918 534 Q CB 2.323 31.025 28.738 -0.059 0.000 1.415 534 Q HN 0.420 nan 8.270 nan 0.000 0.409 535 P HA 0.655 nan 4.420 nan 0.000 0.274 535 P C -1.441 175.689 177.300 -0.284 0.000 1.231 535 P CA -0.146 62.827 63.100 -0.212 0.000 0.790 535 P CB 1.307 32.915 31.700 -0.155 0.000 0.951 536 A N 1.937 124.453 122.820 -0.506 0.000 2.564 536 A HA 0.811 5.131 4.320 0.000 0.000 0.291 536 A C -1.359 175.710 177.584 -0.859 0.000 1.102 536 A CA -0.725 50.939 52.037 -0.622 0.000 0.660 536 A CB 1.448 20.082 19.000 -0.610 0.000 1.283 536 A HN 0.644 nan 8.150 nan 0.000 0.430 537 R N 0.038 120.215 120.500 -0.538 0.000 2.740 537 R HA 0.745 5.085 4.340 0.000 0.000 0.273 537 R C -1.050 175.262 176.300 0.020 0.000 0.998 537 R CA -0.849 55.102 56.100 -0.247 0.000 0.900 537 R CB 0.806 31.035 30.300 -0.119 0.000 1.223 537 R HN 0.442 nan 8.270 nan 0.000 0.466 538 I N 2.381 123.097 120.570 0.244 0.000 2.710 538 I HA -0.017 4.153 4.170 0.000 0.000 0.286 538 I C 1.074 177.220 176.117 0.047 0.000 1.181 538 I CA 0.479 61.879 61.300 0.166 0.000 1.430 538 I CB 0.972 39.050 38.000 0.131 0.000 1.367 538 I HN 0.918 nan 8.210 nan 0.000 0.577 539 K N 5.843 126.249 120.400 0.009 0.000 2.325 539 K HA 0.230 4.550 4.320 0.000 0.000 0.203 539 K C 0.401 176.994 176.600 -0.011 0.000 1.128 539 K CA 0.148 56.425 56.287 -0.016 0.000 0.931 539 K CB 0.756 33.229 32.500 -0.045 0.000 1.125 539 K HN 0.523 nan 8.250 nan 0.000 0.487 540 R N 0.816 121.309 120.500 -0.011 0.000 2.686 540 R HA 0.366 4.706 4.340 0.000 0.000 0.283 540 R C -1.671 174.615 176.300 -0.023 0.000 0.978 540 R CA -0.868 55.222 56.100 -0.016 0.000 0.897 540 R CB 1.747 32.036 30.300 -0.018 0.000 1.192 540 R HN -0.009 nan 8.270 nan 0.000 0.457 541 L N 4.332 125.527 121.223 -0.045 0.000 2.255 541 L HA 0.341 4.681 4.340 0.000 0.000 0.289 541 L C 0.831 177.646 176.870 -0.091 0.000 1.046 541 L CA 0.362 55.147 54.840 -0.092 0.000 0.816 541 L CB 1.096 43.072 42.059 -0.138 0.000 1.197 541 L HN 0.741 nan 8.230 nan 0.000 0.427 542 I N 0.837 121.371 120.570 -0.060 0.000 2.585 542 I HA 0.061 4.231 4.170 0.000 0.000 0.254 542 I C 0.219 176.319 176.117 -0.028 0.000 1.129 542 I CA 0.482 61.769 61.300 -0.022 0.000 1.455 542 I CB 0.248 38.269 38.000 0.036 0.000 1.111 542 I HN 0.747 nan 8.210 nan 0.000 0.433 543 S N -0.915 114.748 115.700 -0.063 0.000 2.751 543 S HA 0.264 4.734 4.470 0.000 0.000 0.289 543 S C -0.734 173.813 174.600 -0.088 0.000 0.965 543 S CA -0.961 57.207 58.200 -0.053 0.000 0.855 543 S CB 0.149 63.406 63.200 0.095 0.000 1.068 543 S HN -0.032 nan 8.310 nan 0.000 0.462 544 F N 1.211 121.177 119.950 0.027 0.000 2.480 544 F HA 0.523 5.050 4.527 0.000 0.000 0.319 544 F C 0.860 176.663 175.800 0.005 0.000 1.230 544 F CA -0.467 57.523 58.000 -0.017 0.000 1.285 544 F CB 0.402 39.383 39.000 -0.033 0.000 1.208 544 F HN 0.545 nan 8.300 nan 0.000 0.579 545 I N 1.801 122.476 120.570 0.176 0.000 2.390 545 I HA 0.139 4.309 4.170 0.000 0.000 0.283 545 I C -0.061 176.098 176.117 0.071 0.000 1.016 545 I CA -0.521 60.822 61.300 0.072 0.000 1.151 545 I CB 0.950 38.876 38.000 -0.123 0.000 1.293 545 I HN 0.583 nan 8.210 nan 0.000 0.458 546 D N 5.614 126.063 120.400 0.082 0.000 2.049 546 D HA -0.007 4.634 4.640 0.000 0.000 0.240 546 D C 0.466 176.784 176.300 0.030 0.000 0.979 546 D CA 0.985 55.008 54.000 0.038 0.000 0.915 546 D CB 0.131 40.952 40.800 0.035 0.000 1.050 546 D HN 0.082 nan 8.370 nan 0.000 0.444 547 K N -1.258 119.166 120.400 0.039 0.000 2.267 547 K HA 0.535 4.855 4.320 0.000 0.000 0.246 547 K C 0.708 177.336 176.600 0.048 0.000 0.954 547 K CA -0.065 56.242 56.287 0.034 0.000 0.824 547 K CB 1.661 34.177 32.500 0.027 0.000 1.167 547 K HN 0.421 nan 8.250 nan 0.000 0.431 548 G N 2.276 111.103 108.800 0.044 0.000 3.024 548 G HA2 -0.403 3.557 3.960 0.000 0.000 0.339 548 G HA3 -0.403 3.557 3.960 0.000 0.000 0.339 548 G C 0.577 175.518 174.900 0.069 0.000 1.200 548 G CA 1.078 46.210 45.100 0.054 0.000 0.968 548 G HN 0.625 nan 8.290 nan 0.000 0.593 549 N N -0.069 118.689 118.700 0.096 0.000 2.142 549 N HA 0.251 4.992 4.740 0.000 0.000 0.233 549 N C 0.053 175.691 175.510 0.213 0.000 1.335 549 N CA 0.833 53.979 53.050 0.159 0.000 0.837 549 N CB 0.720 39.311 38.487 0.174 0.000 1.238 549 N HN 0.505 nan 8.380 nan 0.000 0.501 550 T N 0.600 115.241 114.554 0.145 0.000 2.930 550 T HA 0.345 4.695 4.350 0.000 0.000 0.306 550 T C 0.315 175.129 174.700 0.190 0.000 1.045 550 T CA -0.102 62.081 62.100 0.138 0.000 1.134 550 T CB 0.857 69.776 68.868 0.085 0.000 0.961 550 T HN 0.231 nan 8.240 nan 0.000 0.545 551 A N 3.903 126.834 122.820 0.185 0.000 2.922 551 A HA 0.419 4.739 4.320 0.000 0.000 0.298 551 A C 0.901 178.571 177.584 0.144 0.000 1.588 551 A CA -0.413 51.749 52.037 0.208 0.000 1.288 551 A CB -0.385 18.703 19.000 0.147 0.000 1.130 551 A HN 0.757 nan 8.150 nan 0.000 0.557 552 S N 1.156 116.948 115.700 0.154 0.000 2.715 552 S HA -0.068 4.402 4.470 0.000 0.000 0.318 552 S C 1.300 175.974 174.600 0.122 0.000 1.242 552 S CA 0.452 58.730 58.200 0.130 0.000 1.044 552 S CB 0.125 63.418 63.200 0.155 0.000 0.760 552 S HN 0.681 nan 8.310 nan 0.000 0.501 553 K N 2.658 123.109 120.400 0.084 0.000 2.555 553 K HA 0.033 4.353 4.320 0.000 0.000 0.193 553 K C 0.287 176.935 176.600 0.081 0.000 1.032 553 K CA 0.527 56.855 56.287 0.069 0.000 1.004 553 K CB 0.073 32.600 32.500 0.045 0.000 0.804 553 K HN 0.510 nan 8.250 nan 0.000 0.496 554 K N 1.944 122.410 120.400 0.110 0.000 2.416 554 K HA 0.025 4.346 4.320 0.000 0.000 0.283 554 K C -0.271 176.445 176.600 0.194 0.000 1.037 554 K CA 0.300 56.663 56.287 0.127 0.000 0.995 554 K CB 0.585 33.142 32.500 0.096 0.000 0.938 554 K HN -0.061 nan 8.250 nan 0.000 0.475 555 K N 2.290 122.769 120.400 0.132 0.000 2.295 555 K HA 0.232 4.552 4.320 0.000 0.000 0.270 555 K C -0.119 176.570 176.600 0.147 0.000 1.011 555 K CA -0.066 56.282 56.287 0.103 0.000 0.953 555 K CB 0.599 33.135 32.500 0.060 0.000 0.956 555 K HN 0.509 nan 8.250 nan 0.000 0.477 556 I N 3.282 123.864 120.570 0.020 0.000 2.493 556 I HA 0.235 4.405 4.170 0.000 0.000 0.279 556 I C 0.213 176.261 176.117 -0.115 0.000 1.045 556 I CA -0.521 60.706 61.300 -0.122 0.000 1.106 556 I CB 0.640 38.239 38.000 -0.669 0.000 1.216 556 I HN 0.580 nan 8.210 nan 0.000 0.459 557 R N 4.247 124.725 120.500 -0.038 0.000 2.237 557 R HA 0.212 4.552 4.340 0.000 0.000 0.195 557 R C -0.337 176.025 176.300 0.103 0.000 0.956 557 R CA 0.320 56.447 56.100 0.046 0.000 1.029 557 R CB -0.286 30.094 30.300 0.133 0.000 0.972 557 R HN 0.813 nan 8.270 nan 0.000 0.493 558 H N -2.819 116.264 119.070 0.022 0.000 3.079 558 H HA 0.485 5.041 4.556 0.000 0.000 0.356 558 H C -1.558 173.800 175.328 0.051 0.000 1.221 558 H CA -1.089 54.972 56.048 0.022 0.000 1.185 558 H CB 0.808 30.596 29.762 0.043 0.000 1.882 558 H HN -0.144 nan 8.280 nan 0.000 0.543 559 L N 2.954 124.216 121.223 0.065 0.000 2.272 559 L HA 0.751 5.091 4.340 0.000 0.000 0.289 559 L C 0.359 177.318 176.870 0.148 0.000 1.032 559 L CA 0.335 55.203 54.840 0.046 0.000 0.810 559 L CB 0.832 42.861 42.059 -0.051 0.000 1.205 559 L HN 1.032 nan 8.230 nan 0.000 0.422 560 G N 2.686 111.597 108.800 0.184 0.000 2.642 560 G HA2 0.497 4.458 3.960 0.000 0.000 0.291 560 G HA3 0.497 4.458 3.960 0.000 0.000 0.291 560 G C -0.740 174.212 174.900 0.087 0.000 1.345 560 G CA -0.636 44.564 45.100 0.166 0.000 1.043 560 G HN 0.622 nan 8.290 nan 0.000 0.528 561 S N 0.262 116.006 115.700 0.073 0.000 2.579 561 S HA 0.273 4.743 4.470 0.000 0.000 0.275 561 S C 0.236 174.865 174.600 0.048 0.000 1.345 561 S CA -0.225 58.008 58.200 0.055 0.000 1.031 561 S CB 0.809 64.049 63.200 0.067 0.000 0.892 561 S HN 0.562 nan 8.310 nan 0.000 0.529 562 K N 0.275 120.706 120.400 0.050 0.000 3.071 562 K HA -0.173 4.147 4.320 0.000 0.000 0.265 562 K C -0.301 176.311 176.600 0.019 0.000 1.060 562 K CA 0.961 57.279 56.287 0.051 0.000 0.767 562 K CB -1.645 30.889 32.500 0.057 0.000 1.241 562 K HN 0.754 nan 8.250 nan 0.000 0.486 563 Q N -0.185 119.619 119.800 0.006 0.000 2.495 563 Q HA 0.581 4.921 4.340 0.000 0.000 0.283 563 Q C -0.260 175.731 176.000 -0.014 0.000 1.097 563 Q CA -1.085 54.727 55.803 0.016 0.000 0.836 563 Q CB 2.096 30.887 28.738 0.088 0.000 1.426 563 Q HN 0.094 nan 8.270 nan 0.000 0.459 564 R N -0.304 120.203 120.500 0.012 0.000 2.621 564 R HA 0.839 5.179 4.340 0.000 0.000 0.284 564 R C -1.420 174.844 176.300 -0.060 0.000 0.998 564 R CA -0.658 55.399 56.100 -0.071 0.000 0.895 564 R CB 2.172 32.410 30.300 -0.102 0.000 1.195 564 R HN 0.687 nan 8.270 nan 0.000 0.450 565 A N 2.345 125.050 122.820 -0.192 0.000 2.612 565 A HA 0.662 4.982 4.320 0.000 0.000 0.293 565 A C -1.586 175.797 177.584 -0.335 0.000 1.075 565 A CA -0.756 51.139 52.037 -0.236 0.000 0.680 565 A CB 0.960 19.819 19.000 -0.235 0.000 1.279 565 A HN 0.490 nan 8.150 nan 0.000 0.411 566 F N 0.699 120.617 119.950 -0.053 0.000 2.427 566 F HA 0.556 5.083 4.527 0.000 0.000 0.352 566 F C 0.483 176.246 175.800 -0.061 0.000 1.100 566 F CA 0.019 57.997 58.000 -0.037 0.000 1.191 566 F CB 1.549 40.539 39.000 -0.017 0.000 1.128 566 F HN 0.287 nan 8.300 nan 0.000 0.533 567 V N 2.682 122.680 119.914 0.140 0.000 2.925 567 V HA 0.338 4.458 4.120 0.000 0.000 0.311 567 V C -0.857 175.280 176.094 0.072 0.000 1.104 567 V CA -0.976 61.355 62.300 0.052 0.000 0.954 567 V CB 2.312 34.132 31.823 -0.004 0.000 1.022 567 V HN 0.739 nan 8.190 nan 0.000 0.427 568 E N 3.919 124.138 120.200 0.031 0.000 2.151 568 E HA 0.520 4.870 4.350 0.000 0.000 0.275 568 E C -1.380 175.199 176.600 -0.035 0.000 0.936 568 E CA -0.572 55.830 56.400 0.002 0.000 0.777 568 E CB 1.230 30.920 29.700 -0.016 0.000 1.108 568 E HN 0.430 nan 8.360 nan 0.000 0.401 569 I N 3.296 123.787 120.570 -0.133 0.000 2.525 569 I HA 0.350 4.521 4.170 0.000 0.000 0.301 569 I C -0.098 175.790 176.117 -0.382 0.000 0.992 569 I CA -0.523 60.660 61.300 -0.196 0.000 1.162 569 I CB 1.591 39.449 38.000 -0.237 0.000 1.332 569 I HN 0.721 nan 8.210 nan 0.000 0.458 570 E N 5.140 125.175 120.200 -0.275 0.000 2.256 570 E HA 0.488 4.838 4.350 0.000 0.000 0.268 570 E C -1.529 174.937 176.600 -0.224 0.000 0.877 570 E CA -0.642 55.610 56.400 -0.245 0.000 0.757 570 E CB 2.027 31.644 29.700 -0.137 0.000 1.183 570 E HN 0.433 nan 8.360 nan 0.000 0.418 571 L N 5.501 126.632 121.223 -0.153 0.000 2.371 571 L HA 0.452 4.792 4.340 0.000 0.000 0.272 571 L C 0.301 177.126 176.870 -0.075 0.000 1.124 571 L CA -0.515 54.274 54.840 -0.085 0.000 0.816 571 L CB 0.556 42.650 42.059 0.059 0.000 1.129 571 L HN 0.516 nan 8.230 nan 0.000 0.448 572 I N -1.207 119.298 120.570 -0.107 0.000 2.785 572 I HA 0.436 4.606 4.170 0.000 0.000 0.302 572 I C -0.525 175.537 176.117 -0.092 0.000 1.069 572 I CA -0.818 60.425 61.300 -0.094 0.000 1.045 572 I CB 1.918 39.853 38.000 -0.108 0.000 1.236 572 I HN 0.683 nan 8.210 nan 0.000 0.429 573 E N 1.347 121.496 120.200 -0.086 0.000 2.230 573 E HA -0.133 4.217 4.350 0.000 0.000 0.206 573 E C -0.907 175.625 176.600 -0.113 0.000 1.309 573 E CA 0.084 56.429 56.400 -0.092 0.000 0.697 573 E CB -1.110 28.541 29.700 -0.080 0.000 1.146 573 E HN 0.449 nan 8.360 nan 0.000 0.363 574 V N 1.714 121.538 119.914 -0.149 0.000 2.427 574 V HA 0.016 4.136 4.120 0.000 0.000 0.268 574 V C 1.346 177.283 176.094 -0.261 0.000 1.046 574 V CA -0.004 62.169 62.300 -0.212 0.000 0.970 574 V CB 1.337 32.959 31.823 -0.334 0.000 1.001 574 V HN 0.254 nan 8.190 nan 0.000 0.476 575 K N 3.879 124.159 120.400 -0.200 0.000 2.262 575 K HA 0.194 4.514 4.320 0.000 0.000 0.200 575 K C 0.802 177.266 176.600 -0.227 0.000 1.049 575 K CA 0.516 56.695 56.287 -0.180 0.000 0.979 575 K CB 0.331 32.767 32.500 -0.107 0.000 0.773 575 K HN 0.597 nan 8.250 nan 0.000 0.474 576 R N -0.655 119.696 120.500 -0.248 0.000 2.594 576 R HA 0.135 4.475 4.340 0.000 0.000 0.265 576 R C -1.562 174.643 176.300 -0.158 0.000 1.070 576 R CA -0.588 55.382 56.100 -0.218 0.000 0.909 576 R CB 0.825 31.086 30.300 -0.065 0.000 1.243 576 R HN -0.049 nan 8.270 nan 0.000 0.455 577 W N 4.775 126.104 121.300 0.048 0.000 2.223 577 W HA 0.183 4.844 4.660 0.000 0.000 0.334 577 W C 0.475 177.032 176.519 0.063 0.000 1.334 577 W CA -0.638 56.744 57.345 0.062 0.000 1.246 577 W CB 0.507 30.013 29.460 0.077 0.000 1.184 577 W HN 0.221 nan 8.180 nan 0.000 0.563 578 I N 5.409 126.225 120.570 0.409 0.000 2.331 578 I HA 0.190 4.360 4.170 0.000 0.000 0.292 578 I C -2.020 174.208 176.117 0.185 0.000 0.998 578 I CA -2.352 59.088 61.300 0.233 0.000 1.267 578 I CB 0.603 38.710 38.000 0.179 0.000 1.386 578 I HN 0.003 nan 8.210 nan 0.000 0.476 579 P HA 0.326 nan 4.420 nan 0.000 0.271 579 P C -0.840 176.457 177.300 -0.005 0.000 1.216 579 P CA 0.013 63.154 63.100 0.069 0.000 0.771 579 P CB 0.687 32.443 31.700 0.092 0.000 0.864 580 L N 2.821 124.011 121.223 -0.055 0.000 2.388 580 L HA 0.629 4.969 4.340 0.000 0.000 0.264 580 L C -0.648 176.157 176.870 -0.109 0.000 0.998 580 L CA -1.053 53.720 54.840 -0.112 0.000 0.817 580 L CB 1.931 43.884 42.059 -0.177 0.000 1.338 580 L HN 0.169 nan 8.230 nan 0.000 0.414 581 L N 1.326 122.480 121.223 -0.115 0.000 2.386 581 L HA 0.619 4.959 4.340 0.000 0.000 0.271 581 L C 0.107 176.911 176.870 -0.110 0.000 0.993 581 L CA -0.074 54.718 54.840 -0.080 0.000 0.819 581 L CB 2.271 44.296 42.059 -0.057 0.000 1.294 581 L HN 0.745 nan 8.230 nan 0.000 0.414 582 T N 1.019 115.512 114.554 -0.102 0.000 2.913 582 T HA 0.460 4.810 4.350 0.000 0.000 0.297 582 T C 1.194 175.760 174.700 -0.224 0.000 1.029 582 T CA -0.072 61.900 62.100 -0.214 0.000 1.104 582 T CB 1.139 69.815 68.868 -0.320 0.000 0.964 582 T HN 0.751 nan 8.240 nan 0.000 0.532 583 A N 1.264 123.924 122.820 -0.266 0.000 2.125 583 A HA -0.083 4.237 4.320 0.000 0.000 0.219 583 A C 2.052 179.581 177.584 -0.092 0.000 1.156 583 A CA 1.037 52.986 52.037 -0.147 0.000 0.671 583 A CB -1.056 17.888 19.000 -0.094 0.000 0.794 583 A HN 1.026 nan 8.150 nan 0.000 0.459 584 H N -0.759 118.333 119.070 0.036 0.000 2.428 584 H HA -0.006 4.550 4.556 0.000 0.000 0.296 584 H C 1.258 176.612 175.328 0.042 0.000 1.062 584 H CA 1.076 57.148 56.048 0.039 0.000 1.350 584 H CB -0.237 29.545 29.762 0.034 0.000 1.403 584 H HN 0.450 nan 8.280 nan 0.000 0.533 585 E N 0.990 121.264 120.200 0.123 0.000 2.107 585 E HA -0.039 4.311 4.350 0.000 0.000 0.191 585 E C 0.669 177.324 176.600 0.091 0.000 0.982 585 E CA 0.409 56.888 56.400 0.131 0.000 0.809 585 E CB 0.199 29.980 29.700 0.134 0.000 0.756 585 E HN 0.431 nan 8.360 nan 0.000 0.459 586 N N -0.058 118.667 118.700 0.042 0.000 2.554 586 N HA -0.039 4.701 4.740 0.000 0.000 0.271 586 N C -0.642 174.872 175.510 0.007 0.000 1.081 586 N CA -0.038 53.022 53.050 0.018 0.000 0.994 586 N CB 1.710 40.187 38.487 -0.016 0.000 1.641 586 N HN -0.246 nan 8.380 nan 0.000 0.511 587 D N 2.107 122.525 120.400 0.031 0.000 2.234 587 D HA 0.035 4.675 4.640 0.000 0.000 0.205 587 D C 1.580 177.895 176.300 0.025 0.000 0.962 587 D CA 1.249 55.276 54.000 0.046 0.000 0.855 587 D CB 0.557 41.418 40.800 0.102 0.000 0.951 587 D HN 0.443 nan 8.370 nan 0.000 0.500 588 R N -0.322 120.184 120.500 0.010 0.000 2.052 588 R HA 0.253 4.593 4.340 0.000 0.000 0.224 588 R C 2.177 178.456 176.300 -0.035 0.000 1.149 588 R CA 0.839 56.932 56.100 -0.012 0.000 0.962 588 R CB -0.658 29.633 30.300 -0.015 0.000 0.856 588 R HN 0.190 nan 8.270 nan 0.000 0.433 589 L N -0.382 120.811 121.223 -0.049 0.000 2.362 589 L HA 0.032 4.372 4.340 0.000 0.000 0.219 589 L C 1.677 178.505 176.870 -0.069 0.000 1.134 589 L CA 1.226 56.027 54.840 -0.065 0.000 0.807 589 L CB -0.270 41.741 42.059 -0.080 0.000 0.927 589 L HN 0.359 nan 8.230 nan 0.000 0.447 590 G N -0.371 108.389 108.800 -0.066 0.000 3.181 590 G HA2 0.075 4.035 3.960 0.000 0.000 0.219 590 G HA3 0.075 4.035 3.960 0.000 0.000 0.219 590 G C 0.581 175.435 174.900 -0.078 0.000 1.182 590 G CA -0.353 44.693 45.100 -0.090 0.000 0.791 590 G HN 0.149 nan 8.290 nan 0.000 0.537 591 R N -0.164 120.305 120.500 -0.051 0.000 2.604 591 R HA 0.610 4.950 4.340 0.000 0.000 0.287 591 R C -0.951 175.345 176.300 -0.006 0.000 0.970 591 R CA -0.607 55.476 56.100 -0.028 0.000 0.946 591 R CB 2.422 32.709 30.300 -0.022 0.000 1.127 591 R HN 0.094 nan 8.270 nan 0.000 0.473 592 V N -1.418 118.510 119.914 0.022 0.000 2.971 592 V HA 0.613 4.734 4.120 0.000 0.000 0.309 592 V C -0.693 175.465 176.094 0.106 0.000 1.130 592 V CA -0.894 61.453 62.300 0.078 0.000 0.964 592 V CB 2.239 34.121 31.823 0.097 0.000 1.029 592 V HN 0.410 nan 8.190 nan 0.000 0.427 593 V N 4.552 124.571 119.914 0.175 0.000 2.459 593 V HA 0.584 4.704 4.120 0.000 0.000 0.295 593 V C -0.464 175.795 176.094 0.275 0.000 1.029 593 V CA -0.463 61.952 62.300 0.190 0.000 0.874 593 V CB 1.378 33.300 31.823 0.165 0.000 0.985 593 V HN 0.781 nan 8.190 nan 0.000 0.438 594 L N 6.213 127.537 121.223 0.168 0.000 2.307 594 L HA 0.642 4.983 4.340 0.000 0.000 0.284 594 L C 0.232 177.219 176.870 0.195 0.000 1.023 594 L CA 0.006 54.935 54.840 0.148 0.000 0.810 594 L CB 1.360 43.273 42.059 -0.243 0.000 1.231 594 L HN 0.548 nan 8.230 nan 0.000 0.423 595 R N 3.090 123.792 120.500 0.336 0.000 2.686 595 R HA 0.720 5.060 4.340 0.000 0.000 0.286 595 R C -1.033 175.437 176.300 0.284 0.000 0.969 595 R CA -1.062 55.211 56.100 0.288 0.000 0.898 595 R CB 2.665 33.185 30.300 0.367 0.000 1.183 595 R HN 0.602 nan 8.270 nan 0.000 0.456 596 K N 0.518 121.038 120.400 0.201 0.000 2.468 596 K HA 0.309 4.629 4.320 0.000 0.000 0.252 596 K C -1.169 175.511 176.600 0.133 0.000 0.932 596 K CA -0.813 55.585 56.287 0.186 0.000 0.794 596 K CB 1.572 34.193 32.500 0.201 0.000 1.241 596 K HN 0.398 nan 8.250 nan 0.000 0.428 597 D N 2.281 122.752 120.400 0.118 0.000 2.705 597 D HA -0.166 4.474 4.640 0.000 0.000 0.240 597 D C 0.916 177.269 176.300 0.088 0.000 1.137 597 D CA 2.045 56.099 54.000 0.090 0.000 0.677 597 D CB -1.368 39.475 40.800 0.073 0.000 1.049 597 D HN 1.170 nan 8.370 nan 0.000 0.427 598 G N -0.305 108.558 108.800 0.105 0.000 2.196 598 G HA2 -0.397 3.564 3.960 0.000 0.000 0.268 598 G HA3 -0.397 3.564 3.960 0.000 0.000 0.268 598 G C 0.315 175.265 174.900 0.083 0.000 0.975 598 G CA 0.714 45.869 45.100 0.091 0.000 0.648 598 G HN 0.566 nan 8.290 nan 0.000 0.538 599 R N 0.569 121.126 120.500 0.095 0.000 2.387 599 R HA 0.459 4.799 4.340 0.000 0.000 0.314 599 R C -0.399 175.973 176.300 0.119 0.000 0.958 599 R CA -0.523 55.632 56.100 0.091 0.000 0.846 599 R CB 1.130 31.480 30.300 0.083 0.000 1.147 599 R HN 0.116 nan 8.270 nan 0.000 0.447 600 T N 4.395 119.018 114.554 0.115 0.000 2.765 600 T HA 0.046 4.396 4.350 0.000 0.000 0.284 600 T C 1.696 176.564 174.700 0.281 0.000 0.946 600 T CA 0.230 62.435 62.100 0.175 0.000 1.185 600 T CB -0.033 68.913 68.868 0.130 0.000 0.887 600 T HN 0.599 nan 8.240 nan 0.000 0.532 601 I N 0.539 121.242 120.570 0.221 0.000 3.526 601 I HA 0.647 4.817 4.170 0.000 0.000 0.294 601 I C 0.701 176.752 176.117 -0.109 0.000 1.229 601 I CA -0.330 61.049 61.300 0.132 0.000 1.408 601 I CB 0.252 38.260 38.000 0.013 0.000 1.127 601 I HN 0.548 nan 8.210 nan 0.000 0.439 602 A N 0.962 123.636 122.820 -0.242 0.000 2.597 602 A HA 0.838 5.158 4.320 0.000 0.000 0.292 602 A C -1.402 175.933 177.584 -0.415 0.000 1.057 602 A CA -0.114 51.458 52.037 -0.774 0.000 0.674 602 A CB 0.870 19.549 19.000 -0.535 0.000 1.278 602 A HN 0.389 nan 8.150 nan 0.000 0.416 603 A N -0.335 122.197 122.820 -0.480 0.000 2.354 603 A HA 0.985 5.306 4.320 0.000 0.000 0.321 603 A C 0.144 177.653 177.584 -0.125 0.000 1.125 603 A CA -0.177 51.800 52.037 -0.101 0.000 0.799 603 A CB 1.644 20.695 19.000 0.085 0.000 1.293 603 A HN 2.422 nan 8.150 nan 0.000 0.452 604 G N 0.351 109.126 108.800 -0.043 0.000 2.696 604 G HA2 0.579 4.539 3.960 0.000 0.000 0.295 604 G HA3 0.579 4.539 3.960 0.000 0.000 0.295 604 G C -1.404 173.490 174.900 -0.010 0.000 1.398 604 G CA -0.725 44.355 45.100 -0.032 0.000 0.920 604 G HN 0.624 nan 8.290 nan 0.000 0.492 605 K N 1.083 121.479 120.400 -0.006 0.000 2.206 605 K HA 0.409 4.729 4.320 0.000 0.000 0.264 605 K C -0.454 176.142 176.600 -0.007 0.000 0.967 605 K CA -0.720 55.561 56.287 -0.011 0.000 0.844 605 K CB 2.717 35.220 32.500 0.004 0.000 1.099 605 K HN 0.342 nan 8.250 nan 0.000 0.441 606 I N 2.280 122.809 120.570 -0.067 0.000 2.436 606 I HA -0.076 4.094 4.170 0.000 0.000 0.289 606 I C 1.074 177.123 176.117 -0.114 0.000 1.083 606 I CA 0.457 61.702 61.300 -0.092 0.000 1.372 606 I CB 0.853 38.723 38.000 -0.216 0.000 1.408 606 I HN 0.682 nan 8.210 nan 0.000 0.516 607 S N 4.312 120.014 115.700 0.004 0.000 2.483 607 S HA 0.138 4.608 4.470 0.000 0.000 0.221 607 S C 0.401 175.035 174.600 0.057 0.000 1.030 607 S CA 0.250 58.471 58.200 0.034 0.000 0.925 607 S CB 0.175 63.496 63.200 0.202 0.000 0.795 607 S HN 0.712 nan 8.310 nan 0.000 0.511 608 E N -0.230 120.007 120.200 0.063 0.000 2.388 608 E HA 0.367 4.717 4.350 0.000 0.000 0.282 608 E C -2.012 174.637 176.600 0.082 0.000 1.026 608 E CA -0.362 56.084 56.400 0.077 0.000 0.820 608 E CB 1.374 31.113 29.700 0.066 0.000 1.226 608 E HN 0.068 nan 8.360 nan 0.000 0.432 609 I N 2.612 123.208 120.570 0.044 0.000 2.382 609 I HA 0.214 4.385 4.170 0.000 0.000 0.286 609 I C 0.098 176.208 176.117 -0.011 0.000 1.002 609 I CA -0.392 60.940 61.300 0.053 0.000 1.135 609 I CB 1.937 39.943 38.000 0.010 0.000 1.288 609 I HN 0.430 nan 8.210 nan 0.000 0.448 610 T N 5.991 120.560 114.554 0.025 0.000 3.843 610 T HA 0.074 4.424 4.350 0.000 0.000 0.227 610 T C 0.731 175.392 174.700 -0.065 0.000 1.043 610 T CA -0.554 61.529 62.100 -0.029 0.000 1.012 610 T CB -0.802 68.055 68.868 -0.019 0.000 1.279 610 T HN 0.589 nan 8.240 nan 0.000 0.730 611 Q N 0.000 119.729 119.800 -0.118 0.000 2.315 611 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 611 Q CA 0.000 55.703 55.803 -0.167 0.000 1.022 611 Q CB 0.000 28.586 28.738 -0.253 0.000 1.108 611 Q HN 0.000 nan 8.270 nan 0.000 0.481