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 1noc_1_A DATA FIRST_RESID 116 DATA SEQUENCE PKSLTRGPRD KPTPLEELLP HAIEFINQYY GSFKEAKIEE HLARLEAVTK DATA SEQUENCE EIETTGTYQL TLDELIFATK MAWRNAPRCI GRIQWSNLQV FDARNCSTAQ DATA SEQUENCE EMFQHICRHI LYATNNGNIR SAITVFPQRS DGKHDFRLWN SQLIRYAGYQ DATA SEQUENCE MPDGTIRGDA ATLEFTQLCI DLGWKPRYGR FDVLPLVLQA DGQDPEVFEI DATA SEQUENCE PPDLVLEVTM EHPKYEWFQE LGLKWYALPA VANMLLEVGG LEFPACPFNG DATA SEQUENCE WYMGTEIGVR DFCDTQRYNI LEEVGRRMGL ETHTLASLWK DRAVTEINVA DATA SEQUENCE VLHSFQKQNV TIMDHHTASE SFMKHMQNEY RARXXXXXXX XXLVPPVSGS DATA SEQUENCE ITPVFHQEML NYVLSPFYYY QIEPWKTHIW Q 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 116 P HA 0.000 nan 4.420 nan 0.000 0.216 116 P C 0.000 177.387 177.300 0.145 0.000 1.155 116 P CA 0.000 63.167 63.100 0.112 0.000 0.800 116 P CB 0.000 31.755 31.700 0.092 0.000 0.726 117 K N 1.032 121.485 120.400 0.089 0.000 2.259 117 K HA -0.163 4.157 4.320 0.000 0.000 0.206 117 K C 1.774 178.431 176.600 0.094 0.000 1.044 117 K CA 1.864 58.198 56.287 0.078 0.000 0.931 117 K CB -0.044 32.483 32.500 0.046 0.000 0.726 117 K HN 0.165 nan 8.250 nan 0.000 0.467 118 S N 0.349 116.112 115.700 0.105 0.000 2.355 118 S HA -0.017 4.453 4.470 0.000 0.000 0.222 118 S C 1.354 176.056 174.600 0.170 0.000 1.031 118 S CA 1.012 59.271 58.200 0.099 0.000 0.993 118 S CB -0.002 63.247 63.200 0.081 0.000 0.859 118 S HN 0.334 nan 8.310 nan 0.000 0.453 119 L N 1.237 122.608 121.223 0.246 0.000 2.653 119 L HA 0.224 4.564 4.340 0.000 0.000 0.232 119 L C -0.164 176.988 176.870 0.469 0.000 1.169 119 L CA 0.000 55.062 54.840 0.369 0.000 0.951 119 L CB -0.158 42.083 42.059 0.304 0.000 1.181 119 L HN 0.078 nan 8.230 nan 0.000 0.460 120 T N 0.140 114.891 114.554 0.330 0.000 2.779 120 T HA 0.399 4.749 4.350 0.000 0.000 0.280 120 T C -0.276 174.467 174.700 0.073 0.000 0.987 120 T CA -0.447 61.803 62.100 0.249 0.000 0.966 120 T CB 1.956 70.921 68.868 0.161 0.000 0.933 120 T HN -0.034 nan 8.240 nan 0.000 0.442 121 R N 2.271 122.776 120.500 0.007 0.000 2.275 121 R HA 0.608 4.948 4.340 0.000 0.000 0.326 121 R C 0.530 176.778 176.300 -0.086 0.000 0.973 121 R CA -0.354 55.637 56.100 -0.181 0.000 0.854 121 R CB 0.231 30.285 30.300 -0.411 0.000 1.156 121 R HN 0.806 nan 8.270 nan 0.000 0.487 122 G N 3.511 112.259 108.800 -0.086 0.000 2.535 122 G HA2 0.378 4.338 3.960 0.000 0.000 0.282 122 G HA3 0.378 4.338 3.960 0.000 0.000 0.282 122 G C -2.066 172.793 174.900 -0.069 0.000 1.350 122 G CA -0.964 44.095 45.100 -0.069 0.000 1.039 122 G HN 0.592 nan 8.290 nan 0.000 0.509 123 P HA 0.349 nan 4.420 nan 0.000 0.277 123 P C -0.711 176.564 177.300 -0.041 0.000 1.240 123 P CA -0.188 62.881 63.100 -0.051 0.000 0.798 123 P CB 1.537 33.201 31.700 -0.060 0.000 0.979 124 R N 0.710 121.193 120.500 -0.028 0.000 2.912 124 R HA 0.360 4.700 4.340 0.000 0.000 0.262 124 R C 0.007 176.303 176.300 -0.007 0.000 1.057 124 R CA -0.576 55.513 56.100 -0.018 0.000 0.981 124 R CB 1.252 31.542 30.300 -0.018 0.000 1.201 124 R HN 0.493 nan 8.270 nan 0.000 0.484 125 D N -0.095 120.305 120.400 -0.000 0.000 2.562 125 D HA 0.062 4.702 4.640 0.000 0.000 0.246 125 D C -0.561 175.748 176.300 0.015 0.000 1.347 125 D CA -0.218 53.786 54.000 0.008 0.000 0.800 125 D CB 0.514 41.314 40.800 0.001 0.000 1.111 125 D HN 0.515 nan 8.370 nan 0.000 0.508 126 K N -0.366 120.041 120.400 0.012 0.000 2.572 126 K HA 0.510 4.830 4.320 0.000 0.000 0.263 126 K C -3.455 173.149 176.600 0.007 0.000 0.932 126 K CA -1.532 54.762 56.287 0.012 0.000 0.838 126 K CB 1.483 33.989 32.500 0.011 0.000 1.366 126 K HN -0.352 nan 8.250 nan 0.000 0.425 127 P HA -0.020 nan 4.420 nan 0.000 0.269 127 P C -0.578 176.726 177.300 0.007 0.000 1.211 127 P CA 0.066 63.167 63.100 0.002 0.000 0.781 127 P CB 0.340 32.042 31.700 0.003 0.000 0.877 128 T N 3.522 118.081 114.554 0.008 0.000 2.888 128 T HA 0.189 4.539 4.350 0.000 0.000 0.301 128 T C -1.977 172.740 174.700 0.028 0.000 1.001 128 T CA -0.591 61.522 62.100 0.020 0.000 1.147 128 T CB -0.399 68.486 68.868 0.030 0.000 0.931 128 T HN 0.313 nan 8.240 nan 0.000 0.541 129 P HA 0.142 nan 4.420 nan 0.000 0.270 129 P C 1.173 178.487 177.300 0.024 0.000 1.223 129 P CA -0.489 62.626 63.100 0.024 0.000 0.785 129 P CB 0.571 32.285 31.700 0.023 0.000 0.923 130 L N 1.996 123.227 121.223 0.014 0.000 1.989 130 L HA -0.218 4.122 4.340 0.000 0.000 0.211 130 L C 2.068 178.933 176.870 -0.010 0.000 1.071 130 L CA 1.765 56.608 54.840 0.005 0.000 0.749 130 L CB -0.552 41.506 42.059 -0.002 0.000 0.890 130 L HN 0.526 nan 8.230 nan 0.000 0.431 131 E N -0.700 119.492 120.200 -0.012 0.000 2.396 131 E HA -0.307 4.043 4.350 0.000 0.000 0.200 131 E C 1.530 178.107 176.600 -0.038 0.000 1.023 131 E CA 1.382 57.765 56.400 -0.028 0.000 0.857 131 E CB -0.187 29.502 29.700 -0.018 0.000 0.775 131 E HN 0.656 nan 8.360 nan 0.000 0.525 132 E N -0.291 119.907 120.200 -0.004 0.000 2.511 132 E HA 0.058 4.408 4.350 0.000 0.000 0.209 132 E C 1.353 177.999 176.600 0.077 0.000 0.986 132 E CA -0.160 56.262 56.400 0.035 0.000 0.974 132 E CB 0.418 30.166 29.700 0.080 0.000 1.030 132 E HN 0.237 nan 8.360 nan 0.000 0.490 133 L N 0.030 121.274 121.223 0.036 0.000 2.435 133 L HA 0.202 4.542 4.340 0.000 0.000 0.195 133 L C 1.718 178.602 176.870 0.022 0.000 1.072 133 L CA 0.706 55.601 54.840 0.091 0.000 0.833 133 L CB -0.427 41.691 42.059 0.098 0.000 1.081 133 L HN 0.147 nan 8.230 nan 0.000 0.485 134 L N 0.437 121.638 121.223 -0.038 0.000 1.997 134 L HA -0.198 4.142 4.340 0.000 0.000 0.216 134 L C -0.359 176.455 176.870 -0.094 0.000 1.074 134 L CA 2.115 56.911 54.840 -0.072 0.000 0.763 134 L CB -1.340 40.680 42.059 -0.066 0.000 0.890 134 L HN 0.242 nan 8.230 nan 0.000 0.434 135 P HA -0.161 nan 4.420 nan 0.000 0.215 135 P C 1.251 178.478 177.300 -0.121 0.000 1.153 135 P CA 1.412 64.394 63.100 -0.195 0.000 0.853 135 P CB -0.158 31.340 31.700 -0.337 0.000 0.788 136 H N -0.798 118.314 119.070 0.070 0.000 2.389 136 H HA 0.080 4.636 4.556 -0.000 0.000 0.299 136 H C 1.970 177.397 175.328 0.165 0.000 1.081 136 H CA 1.379 57.495 56.048 0.112 0.000 1.345 136 H CB -1.075 28.749 29.762 0.104 0.000 1.393 136 H HN 0.064 nan 8.280 nan 0.000 0.520 137 A N 1.272 124.212 122.820 0.200 0.000 1.877 137 A HA -0.112 4.208 4.320 0.000 0.000 0.216 137 A C 2.665 180.326 177.584 0.129 0.000 1.186 137 A CA 1.297 53.404 52.037 0.117 0.000 0.620 137 A CB -0.812 18.002 19.000 -0.310 0.000 0.822 137 A HN 0.274 nan 8.150 nan 0.000 0.443 138 I N -0.461 120.143 120.570 0.056 0.000 2.179 138 I HA -0.286 3.884 4.170 0.000 0.000 0.242 138 I C 2.533 178.717 176.117 0.113 0.000 1.088 138 I CA 1.795 63.131 61.300 0.060 0.000 1.357 138 I CB -0.520 37.491 38.000 0.017 0.000 1.051 138 I HN 0.426 nan 8.210 nan 0.000 0.409 139 E N 0.305 120.591 120.200 0.143 0.000 2.085 139 E HA -0.262 4.088 4.350 0.000 0.000 0.194 139 E C 2.041 178.753 176.600 0.187 0.000 0.994 139 E CA 1.499 57.994 56.400 0.159 0.000 0.801 139 E CB -0.215 29.601 29.700 0.193 0.000 0.743 139 E HN 0.417 nan 8.360 nan 0.000 0.453 140 F N 1.477 121.509 119.950 0.137 0.000 2.051 140 F HA -0.153 4.374 4.527 0.000 0.000 0.296 140 F C 1.999 177.878 175.800 0.133 0.000 1.122 140 F CA 1.316 59.407 58.000 0.152 0.000 1.201 140 F CB -0.318 38.795 39.000 0.188 0.000 0.978 140 F HN -0.104 nan 8.300 nan 0.000 0.472 141 I N 0.572 121.059 120.570 -0.140 0.000 2.423 141 I HA -0.360 3.810 4.170 0.000 0.000 0.254 141 I C 1.883 177.924 176.117 -0.128 0.000 1.151 141 I CA 1.768 62.968 61.300 -0.166 0.000 1.421 141 I CB -0.738 37.326 38.000 0.106 0.000 1.079 141 I HN 0.337 nan 8.210 nan 0.000 0.431 142 N N 0.163 118.847 118.700 -0.027 0.000 2.171 142 N HA -0.226 4.514 4.740 0.000 0.000 0.184 142 N C 1.908 177.337 175.510 -0.135 0.000 1.021 142 N CA 0.665 53.728 53.050 0.022 0.000 0.854 142 N CB -0.087 38.463 38.487 0.104 0.000 0.994 142 N HN 0.374 nan 8.380 nan 0.000 0.426 143 Q N 0.219 119.935 119.800 -0.140 0.000 2.096 143 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 143 Q C 1.931 177.708 176.000 -0.372 0.000 0.982 143 Q CA 1.439 57.164 55.803 -0.131 0.000 0.850 143 Q CB -0.137 28.621 28.738 0.033 0.000 0.901 143 Q HN 0.461 nan 8.270 nan 0.000 0.422 144 Y N 0.099 119.876 120.300 -0.871 0.000 2.089 144 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 144 Y C 1.553 176.632 175.900 -1.369 0.000 1.139 144 Y CA 1.891 59.102 58.100 -1.483 0.000 1.123 144 Y CB -0.831 36.714 38.460 -1.524 0.000 0.980 144 Y HN 0.180 nan 8.280 nan 0.000 0.493 145 Y N 0.163 119.711 120.300 -1.253 0.000 2.574 145 Y HA 0.019 4.569 4.550 -0.000 0.000 0.294 145 Y C 2.510 177.896 175.900 -0.857 0.000 1.142 145 Y CA 1.111 58.434 58.100 -1.296 0.000 1.314 145 Y CB -0.661 37.073 38.460 -1.210 0.000 0.991 145 Y HN 0.278 nan 8.280 nan 0.000 0.555 146 G N -2.032 106.460 108.800 -0.513 0.000 2.813 146 G HA2 -0.084 3.876 3.960 0.000 0.000 0.209 146 G HA3 -0.084 3.876 3.960 0.000 0.000 0.209 146 G C 1.605 176.343 174.900 -0.271 0.000 1.150 146 G CA 0.673 45.617 45.100 -0.259 0.000 0.785 146 G HN 0.297 nan 8.290 nan 0.000 0.535 147 S N 0.598 115.994 115.700 -0.508 0.000 2.395 147 S HA 0.171 4.641 4.470 0.000 0.000 0.225 147 S C 0.490 175.011 174.600 -0.132 0.000 1.027 147 S CA -0.168 57.848 58.200 -0.308 0.000 0.965 147 S CB -0.132 62.840 63.200 -0.381 0.000 0.812 147 S HN 0.198 nan 8.310 nan 0.000 0.482 148 F N 2.972 122.808 119.950 -0.190 0.000 2.608 148 F HA 0.167 4.694 4.527 0.000 0.000 0.380 148 F C 1.360 177.125 175.800 -0.059 0.000 1.083 148 F CA -1.082 56.842 58.000 -0.127 0.000 1.266 148 F CB 0.247 39.156 39.000 -0.151 0.000 1.076 148 F HN -0.009 nan 8.300 nan 0.000 0.574 149 K N 2.350 122.850 120.400 0.168 0.000 2.057 149 K HA -0.142 4.178 4.320 0.000 0.000 0.206 149 K C -0.006 176.636 176.600 0.070 0.000 1.050 149 K CA 1.258 57.597 56.287 0.085 0.000 0.935 149 K CB -0.075 32.458 32.500 0.054 0.000 0.715 149 K HN 0.726 nan 8.250 nan 0.000 0.439 150 E N 0.624 120.862 120.200 0.063 0.000 2.109 150 E HA 0.476 4.826 4.350 0.000 0.000 0.278 150 E C -0.987 175.659 176.600 0.077 0.000 0.954 150 E CA -0.746 55.673 56.400 0.031 0.000 0.779 150 E CB 1.573 31.254 29.700 -0.031 0.000 1.093 150 E HN 0.237 nan 8.360 nan 0.000 0.401 151 A N 3.620 126.492 122.820 0.087 0.000 2.445 151 A HA 0.176 4.496 4.320 0.000 0.000 0.242 151 A C -0.003 177.647 177.584 0.110 0.000 1.075 151 A CA -0.415 51.700 52.037 0.130 0.000 0.777 151 A CB 0.277 19.329 19.000 0.088 0.000 1.013 151 A HN 0.583 nan 8.150 nan 0.000 0.493 152 K N 2.483 122.990 120.400 0.178 0.000 3.122 152 K HA 0.280 4.600 4.320 0.000 0.000 0.193 152 K C 0.895 177.526 176.600 0.051 0.000 1.141 152 K CA -0.349 56.009 56.287 0.117 0.000 0.975 152 K CB 0.157 32.782 32.500 0.209 0.000 1.173 152 K HN 0.598 nan 8.250 nan 0.000 0.546 153 I N 0.445 121.033 120.570 0.030 0.000 2.093 153 I HA -0.364 3.806 4.170 0.000 0.000 0.239 153 I C 1.592 177.675 176.117 -0.058 0.000 1.026 153 I CA 1.745 63.033 61.300 -0.019 0.000 1.295 153 I CB -0.608 37.376 38.000 -0.026 0.000 1.007 153 I HN 0.420 nan 8.210 nan 0.000 0.401 154 E N 0.735 120.911 120.200 -0.040 0.000 2.097 154 E HA -0.216 4.134 4.350 0.000 0.000 0.196 154 E C 2.196 178.764 176.600 -0.053 0.000 1.000 154 E CA 1.452 57.827 56.400 -0.043 0.000 0.804 154 E CB -0.243 29.443 29.700 -0.023 0.000 0.740 154 E HN 0.547 nan 8.360 nan 0.000 0.454 155 E N -0.821 119.351 120.200 -0.047 0.000 2.072 155 E HA -0.200 4.150 4.350 0.000 0.000 0.191 155 E C 2.065 178.519 176.600 -0.244 0.000 0.985 155 E CA 0.987 57.356 56.400 -0.051 0.000 0.801 155 E CB -0.221 29.518 29.700 0.066 0.000 0.750 155 E HN 0.493 nan 8.360 nan 0.000 0.452 156 H N 0.844 119.534 119.070 -0.634 0.000 2.290 156 H HA -0.114 4.442 4.556 -0.000 0.000 0.298 156 H C 2.244 177.301 175.328 -0.452 0.000 1.087 156 H CA 1.250 56.697 56.048 -1.001 0.000 1.291 156 H CB 0.070 29.388 29.762 -0.739 0.000 1.369 156 H HN 0.048 nan 8.280 nan 0.000 0.492 157 L N 0.168 121.282 121.223 -0.182 0.000 2.046 157 L HA -0.154 4.186 4.340 0.000 0.000 0.208 157 L C 3.006 179.828 176.870 -0.079 0.000 1.077 157 L CA 0.924 55.666 54.840 -0.163 0.000 0.747 157 L CB -0.547 41.420 42.059 -0.153 0.000 0.896 157 L HN 0.399 nan 8.230 nan 0.000 0.432 158 A N -0.014 122.770 122.820 -0.059 0.000 1.969 158 A HA -0.212 4.108 4.320 0.000 0.000 0.218 158 A C 2.348 179.940 177.584 0.014 0.000 1.169 158 A CA 1.575 53.601 52.037 -0.018 0.000 0.635 158 A CB -0.404 18.593 19.000 -0.005 0.000 0.810 158 A HN 0.279 nan 8.150 nan 0.000 0.445 159 R N 0.112 120.625 120.500 0.023 0.000 2.062 159 R HA 0.060 4.400 4.340 0.000 0.000 0.229 159 R C 1.851 178.203 176.300 0.087 0.000 1.128 159 R CA 1.542 57.703 56.100 0.101 0.000 0.960 159 R CB -0.938 29.483 30.300 0.200 0.000 0.855 159 R HN 0.466 nan 8.270 nan 0.000 0.432 160 L N 0.495 121.758 121.223 0.068 0.000 2.042 160 L HA -0.193 4.147 4.340 0.000 0.000 0.210 160 L C 2.569 179.441 176.870 0.002 0.000 1.076 160 L CA 2.090 56.954 54.840 0.040 0.000 0.749 160 L CB -0.541 41.530 42.059 0.020 0.000 0.893 160 L HN 0.428 nan 8.230 nan 0.000 0.432 161 E N 0.210 120.408 120.200 -0.003 0.000 2.031 161 E HA -0.249 4.101 4.350 0.000 0.000 0.193 161 E C 2.236 178.840 176.600 0.006 0.000 0.994 161 E CA 1.239 57.634 56.400 -0.008 0.000 0.800 161 E CB -0.076 29.617 29.700 -0.011 0.000 0.752 161 E HN 0.412 nan 8.360 nan 0.000 0.447 162 A N 0.648 123.483 122.820 0.025 0.000 1.873 162 A HA -0.213 4.107 4.320 0.000 0.000 0.218 162 A C 2.477 180.084 177.584 0.040 0.000 1.193 162 A CA 1.990 54.052 52.037 0.042 0.000 0.629 162 A CB -1.025 18.017 19.000 0.069 0.000 0.826 162 A HN 0.260 nan 8.150 nan 0.000 0.447 163 V N -0.353 119.579 119.914 0.029 0.000 2.343 163 V HA -0.225 3.895 4.120 0.000 0.000 0.247 163 V C 2.748 178.799 176.094 -0.071 0.000 1.051 163 V CA 2.458 64.742 62.300 -0.026 0.000 1.036 163 V CB -1.274 30.477 31.823 -0.119 0.000 0.654 163 V HN 0.648 nan 8.190 nan 0.000 0.451 164 T N -0.405 114.115 114.554 -0.057 0.000 2.708 164 T HA -0.205 4.145 4.350 0.000 0.000 0.266 164 T C 1.945 176.631 174.700 -0.023 0.000 1.037 164 T CA 1.482 63.551 62.100 -0.053 0.000 1.146 164 T CB -0.221 68.622 68.868 -0.042 0.000 0.865 164 T HN 0.442 nan 8.240 nan 0.000 0.435 165 K N 0.748 121.144 120.400 -0.007 0.000 2.097 165 K HA -0.115 4.205 4.320 0.000 0.000 0.206 165 K C 2.433 179.044 176.600 0.018 0.000 1.049 165 K CA 1.194 57.485 56.287 0.005 0.000 0.933 165 K CB -0.104 32.402 32.500 0.010 0.000 0.717 165 K HN 0.457 nan 8.250 nan 0.000 0.442 166 E N 1.065 121.283 120.200 0.030 0.000 2.072 166 E HA -0.160 4.190 4.350 0.000 0.000 0.191 166 E C 1.889 178.524 176.600 0.059 0.000 0.985 166 E CA 0.891 57.325 56.400 0.056 0.000 0.801 166 E CB 0.061 29.819 29.700 0.096 0.000 0.750 166 E HN 0.249 nan 8.360 nan 0.000 0.452 167 I N 0.910 121.505 120.570 0.040 0.000 2.439 167 I HA -0.193 3.977 4.170 0.000 0.000 0.251 167 I C 2.613 178.745 176.117 0.025 0.000 1.139 167 I CA 0.933 62.258 61.300 0.042 0.000 1.438 167 I CB -0.327 37.675 38.000 0.003 0.000 1.085 167 I HN 0.262 nan 8.210 nan 0.000 0.427 168 E N 1.075 121.282 120.200 0.012 0.000 2.031 168 E HA -0.251 4.099 4.350 0.000 0.000 0.193 168 E C 2.180 178.788 176.600 0.014 0.000 0.994 168 E CA 2.416 58.821 56.400 0.008 0.000 0.800 168 E CB 0.048 29.750 29.700 0.002 0.000 0.752 168 E HN 0.548 nan 8.360 nan 0.000 0.447 169 T N -1.947 112.619 114.554 0.019 0.000 2.809 169 T HA -0.099 4.251 4.350 0.000 0.000 0.260 169 T C 2.188 176.902 174.700 0.023 0.000 1.039 169 T CA 1.786 63.898 62.100 0.020 0.000 1.141 169 T CB -0.677 68.204 68.868 0.022 0.000 0.869 169 T HN 0.266 nan 8.240 nan 0.000 0.437 170 T N -2.053 112.521 114.554 0.033 0.000 3.051 170 T HA 0.456 4.806 4.350 0.000 0.000 0.255 170 T C 1.979 176.698 174.700 0.032 0.000 1.085 170 T CA 0.926 63.046 62.100 0.033 0.000 1.109 170 T CB -0.364 68.530 68.868 0.043 0.000 0.921 170 T HN 1.066 nan 8.240 nan 0.000 0.488 171 G N -0.050 108.774 108.800 0.039 0.000 2.175 171 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 171 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 171 G C 0.231 175.167 174.900 0.060 0.000 0.982 171 G CA 0.507 45.630 45.100 0.038 0.000 0.641 171 G HN 1.028 nan 8.290 nan 0.000 0.527 172 T N -1.362 113.246 114.554 0.091 0.000 2.653 172 T HA 0.660 5.010 4.350 0.000 0.000 0.306 172 T C -1.763 173.086 174.700 0.249 0.000 1.426 172 T CA 0.437 62.627 62.100 0.151 0.000 1.008 172 T CB 1.253 70.153 68.868 0.054 0.000 1.692 172 T HN 1.627 nan 8.240 nan 0.000 0.483 173 Y N -0.191 120.113 120.300 0.007 0.000 2.597 173 Y HA 0.836 5.386 4.550 -0.000 0.000 0.340 173 Y C -1.265 174.649 175.900 0.023 0.000 1.097 173 Y CA -1.206 56.909 58.100 0.025 0.000 1.037 173 Y CB 0.970 39.460 38.460 0.050 0.000 1.305 173 Y HN 0.408 nan 8.280 nan 0.000 0.463 174 Q N 2.429 122.241 119.800 0.021 0.000 2.274 174 Q HA 0.543 4.883 4.340 0.000 0.000 0.260 174 Q C -0.939 175.059 176.000 -0.003 0.000 0.974 174 Q CA -0.795 54.971 55.803 -0.061 0.000 0.876 174 Q CB 2.870 31.615 28.738 0.012 0.000 1.297 174 Q HN 0.870 nan 8.270 nan 0.000 0.446 175 L N 1.304 122.503 121.223 -0.039 0.000 2.357 175 L HA 0.394 4.734 4.340 0.000 0.000 0.273 175 L C 0.935 177.825 176.870 0.033 0.000 1.080 175 L CA -0.722 54.136 54.840 0.031 0.000 0.803 175 L CB 1.069 43.127 42.059 -0.002 0.000 1.174 175 L HN 0.668 nan 8.230 nan 0.000 0.443 176 T N -1.134 113.440 114.554 0.035 0.000 2.898 176 T HA 0.100 4.450 4.350 0.000 0.000 0.301 176 T C 1.284 175.977 174.700 -0.011 0.000 1.049 176 T CA -0.668 61.445 62.100 0.022 0.000 1.095 176 T CB 1.128 70.013 68.868 0.029 0.000 0.976 176 T HN 0.571 nan 8.240 nan 0.000 0.539 177 L N 0.494 121.715 121.223 -0.003 0.000 2.043 177 L HA -0.170 4.170 4.340 0.000 0.000 0.212 177 L C 2.196 179.058 176.870 -0.013 0.000 1.075 177 L CA 2.486 57.316 54.840 -0.017 0.000 0.752 177 L CB -0.750 41.306 42.059 -0.005 0.000 0.891 177 L HN 0.922 nan 8.230 nan 0.000 0.432 178 D N -0.598 119.807 120.400 0.008 0.000 2.178 178 D HA -0.205 4.435 4.640 0.000 0.000 0.202 178 D C 2.057 178.335 176.300 -0.035 0.000 0.974 178 D CA 1.107 55.134 54.000 0.046 0.000 0.841 178 D CB 0.233 41.107 40.800 0.123 0.000 0.953 178 D HN 0.402 nan 8.370 nan 0.000 0.478 179 E N -0.600 119.466 120.200 -0.223 0.000 2.072 179 E HA -0.129 4.221 4.350 0.000 0.000 0.191 179 E C 1.942 178.557 176.600 0.026 0.000 0.985 179 E CA 0.352 56.532 56.400 -0.366 0.000 0.801 179 E CB -0.023 29.503 29.700 -0.289 0.000 0.750 179 E HN 0.225 nan 8.360 nan 0.000 0.452 180 L N 1.211 122.414 121.223 -0.033 0.000 2.017 180 L HA -0.169 4.171 4.340 0.000 0.000 0.208 180 L C 2.032 178.865 176.870 -0.061 0.000 1.073 180 L CA 1.553 56.335 54.840 -0.096 0.000 0.745 180 L CB -0.293 41.672 42.059 -0.157 0.000 0.894 180 L HN 0.126 nan 8.230 nan 0.000 0.432 181 I N -1.185 119.380 120.570 -0.007 0.000 2.151 181 I HA -0.357 3.813 4.170 0.000 0.000 0.243 181 I C 2.396 178.573 176.117 0.099 0.000 1.080 181 I CA 1.889 63.204 61.300 0.025 0.000 1.339 181 I CB -0.467 37.569 38.000 0.060 0.000 1.039 181 I HN 0.347 nan 8.210 nan 0.000 0.409 182 F N 1.745 121.714 119.950 0.032 0.000 2.095 182 F HA -0.284 4.243 4.527 0.000 0.000 0.298 182 F C 2.478 178.301 175.800 0.040 0.000 1.104 182 F CA 1.603 59.648 58.000 0.076 0.000 1.232 182 F CB -0.407 38.671 39.000 0.129 0.000 0.987 182 F HN 0.020 nan 8.300 nan 0.000 0.475 183 A N 0.083 122.971 122.820 0.113 0.000 1.883 183 A HA -0.260 4.060 4.320 0.000 0.000 0.217 183 A C 2.289 179.729 177.584 -0.240 0.000 1.186 183 A CA 2.896 54.884 52.037 -0.081 0.000 0.624 183 A CB -1.727 17.176 19.000 -0.161 0.000 0.822 183 A HN 0.572 nan 8.150 nan 0.000 0.444 184 T N -1.789 112.657 114.554 -0.181 0.000 2.788 184 T HA -0.150 4.200 4.350 0.000 0.000 0.268 184 T C 1.803 176.480 174.700 -0.038 0.000 1.044 184 T CA 1.649 63.677 62.100 -0.121 0.000 1.139 184 T CB -0.328 68.488 68.868 -0.086 0.000 0.867 184 T HN 0.552 nan 8.240 nan 0.000 0.454 185 K N 0.117 120.492 120.400 -0.042 0.000 2.062 185 K HA 0.106 4.426 4.320 0.000 0.000 0.205 185 K C 2.509 178.982 176.600 -0.211 0.000 1.051 185 K CA 1.089 57.415 56.287 0.066 0.000 0.941 185 K CB -0.219 32.373 32.500 0.153 0.000 0.719 185 K HN 0.236 nan 8.250 nan 0.000 0.440 186 M N 0.564 119.861 119.600 -0.505 0.000 2.132 186 M HA -0.074 4.406 4.480 0.000 0.000 0.263 186 M C 2.390 178.463 176.300 -0.378 0.000 1.065 186 M CA 1.330 56.263 55.300 -0.611 0.000 1.122 186 M CB -1.007 31.154 32.600 -0.733 0.000 1.365 186 M HN 0.146 nan 8.290 nan 0.000 0.411 187 A N -1.016 121.584 122.820 -0.366 0.000 1.972 187 A HA -0.207 4.113 4.320 0.000 0.000 0.219 187 A C 2.003 179.451 177.584 -0.227 0.000 1.169 187 A CA 1.285 53.027 52.037 -0.491 0.000 0.635 187 A CB -1.047 17.291 19.000 -1.103 0.000 0.810 187 A HN 0.662 nan 8.150 nan 0.000 0.446 188 W N 0.895 122.070 121.300 -0.208 0.000 2.379 188 W HA -0.083 4.577 4.660 -0.000 0.000 0.307 188 W C 2.295 178.726 176.519 -0.146 0.000 1.200 188 W CA 1.345 58.642 57.345 -0.081 0.000 1.297 188 W CB -0.623 28.795 29.460 -0.070 0.000 1.140 188 W HN 0.363 nan 8.180 nan 0.000 0.507 189 R N 0.417 120.829 120.500 -0.146 0.000 2.159 189 R HA -0.150 4.190 4.340 0.000 0.000 0.237 189 R C 0.800 176.988 176.300 -0.186 0.000 1.131 189 R CA 1.567 57.473 56.100 -0.324 0.000 0.982 189 R CB -0.494 29.406 30.300 -0.668 0.000 0.868 189 R HN 0.019 nan 8.270 nan 0.000 0.453 190 N N 0.068 118.693 118.700 -0.124 0.000 2.327 190 N HA 0.087 4.827 4.740 0.000 0.000 0.231 190 N C -1.098 174.448 175.510 0.061 0.000 1.130 190 N CA 0.276 53.312 53.050 -0.023 0.000 0.845 190 N CB 1.507 40.004 38.487 0.017 0.000 1.073 190 N HN 0.136 nan 8.380 nan 0.000 0.496 191 A N 1.534 124.362 122.820 0.013 0.000 2.838 191 A HA 0.340 4.660 4.320 0.000 0.000 0.337 191 A C -1.234 176.363 177.584 0.021 0.000 1.383 191 A CA -1.251 50.788 52.037 0.003 0.000 0.985 191 A CB 0.625 19.651 19.000 0.043 0.000 1.157 191 A HN -0.061 nan 8.150 nan 0.000 0.497 192 P HA -0.202 nan 4.420 nan 0.000 0.224 192 P C 0.894 178.206 177.300 0.021 0.000 1.142 192 P CA 1.135 64.251 63.100 0.027 0.000 0.778 192 P CB 0.224 31.952 31.700 0.046 0.000 0.764 193 R N -1.643 118.874 120.500 0.028 0.000 2.225 193 R HA 0.126 4.466 4.340 0.000 0.000 0.194 193 R C 0.955 177.271 176.300 0.026 0.000 0.957 193 R CA -0.044 56.075 56.100 0.033 0.000 1.042 193 R CB -0.379 29.952 30.300 0.051 0.000 1.004 193 R HN 0.129 nan 8.270 nan 0.000 0.509 194 C N 2.069 121.387 119.300 0.031 0.000 2.464 194 C HA 0.152 4.612 4.460 0.000 0.000 0.370 194 C C 1.966 176.960 174.990 0.006 0.000 1.267 194 C CA -0.897 58.151 59.018 0.050 0.000 1.781 194 C CB -0.848 26.974 27.740 0.137 0.000 2.431 194 C HN 0.475 nan 8.230 nan 0.000 0.556 195 I N 5.376 125.937 120.570 -0.015 0.000 2.756 195 I HA 0.085 4.255 4.170 0.000 0.000 0.262 195 I C 2.052 178.107 176.117 -0.103 0.000 1.225 195 I CA 2.058 63.319 61.300 -0.065 0.000 1.472 195 I CB -0.263 37.705 38.000 -0.053 0.000 1.094 195 I HN 0.820 nan 8.210 nan 0.000 0.454 196 G N 1.279 110.064 108.800 -0.025 0.000 2.443 196 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 196 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 196 G C 1.678 176.224 174.900 -0.589 0.000 1.131 196 G CA 0.610 45.700 45.100 -0.017 0.000 0.775 196 G HN 0.604 nan 8.290 nan 0.000 0.547 197 R N 0.097 120.258 120.500 -0.565 0.000 2.316 197 R HA -0.048 4.292 4.340 0.000 0.000 0.232 197 R C 1.804 177.806 176.300 -0.496 0.000 1.137 197 R CA 0.884 56.533 56.100 -0.752 0.000 1.012 197 R CB -0.461 29.647 30.300 -0.320 0.000 0.859 197 R HN 0.247 nan 8.270 nan 0.000 0.474 198 I N 1.957 122.270 120.570 -0.428 0.000 2.286 198 I HA -0.209 3.961 4.170 0.000 0.000 0.248 198 I C 0.982 176.829 176.117 -0.449 0.000 1.115 198 I CA 1.458 62.561 61.300 -0.328 0.000 1.392 198 I CB -0.750 37.065 38.000 -0.308 0.000 1.065 198 I HN 0.390 nan 8.210 nan 0.000 0.418 199 Q N 0.264 119.637 119.800 -0.711 0.000 2.462 199 Q HA 0.084 4.424 4.340 0.000 0.000 0.395 199 Q C 0.879 176.165 176.000 -1.190 0.000 0.911 199 Q CA -0.323 54.853 55.803 -1.046 0.000 1.112 199 Q CB -0.861 27.683 28.738 -0.324 0.000 1.350 199 Q HN 0.482 nan 8.270 nan 0.000 0.407 200 W N 0.191 120.760 121.300 -1.218 0.000 2.424 200 W HA -0.164 4.496 4.660 -0.000 0.000 0.264 200 W C 0.782 177.198 176.519 -0.171 0.000 1.229 200 W CA 1.065 57.867 57.345 -0.904 0.000 1.208 200 W CB -0.784 28.302 29.460 -0.624 0.000 1.127 200 W HN 0.504 nan 8.180 nan 0.000 0.588 201 S N 0.710 116.203 115.700 -0.345 0.000 2.522 201 S HA -0.073 4.397 4.470 0.000 0.000 0.227 201 S C 0.519 175.190 174.600 0.118 0.000 0.986 201 S CA 0.277 58.483 58.200 0.011 0.000 0.929 201 S CB -1.125 61.969 63.200 -0.176 0.000 0.769 201 S HN 0.344 nan 8.310 nan 0.000 0.529 202 N N 1.548 120.321 118.700 0.122 0.000 3.188 202 N HA 0.458 5.198 4.740 0.000 0.000 0.279 202 N C -1.277 174.417 175.510 0.307 0.000 1.213 202 N CA -0.273 52.890 53.050 0.190 0.000 1.138 202 N CB 0.490 39.085 38.487 0.180 0.000 1.417 202 N HN 0.272 nan 8.380 nan 0.000 0.526 203 L N 1.285 122.642 121.223 0.222 0.000 2.464 203 L HA 0.362 4.702 4.340 0.000 0.000 0.266 203 L C -1.187 175.649 176.870 -0.057 0.000 0.965 203 L CA -0.798 54.104 54.840 0.103 0.000 0.833 203 L CB 2.027 44.187 42.059 0.169 0.000 1.296 203 L HN 0.119 nan 8.230 nan 0.000 0.405 204 Q N 3.103 122.773 119.800 -0.216 0.000 2.278 204 Q HA 0.639 4.979 4.340 0.000 0.000 0.257 204 Q C -1.697 173.894 176.000 -0.682 0.000 0.928 204 Q CA -0.348 55.161 55.803 -0.490 0.000 0.932 204 Q CB 1.633 29.902 28.738 -0.781 0.000 1.221 204 Q HN 0.538 nan 8.270 nan 0.000 0.434 205 V N 5.609 125.179 119.914 -0.573 0.000 2.370 205 V HA 0.436 4.556 4.120 0.000 0.000 0.279 205 V C -0.787 174.990 176.094 -0.528 0.000 1.029 205 V CA -0.547 61.468 62.300 -0.475 0.000 0.870 205 V CB 0.577 32.251 31.823 -0.248 0.000 0.984 205 V HN 0.653 nan 8.190 nan 0.000 0.451 206 F N 2.689 122.484 119.950 -0.259 0.000 2.361 206 F HA 0.386 4.913 4.527 -0.000 0.000 0.364 206 F C 0.382 176.007 175.800 -0.291 0.000 1.117 206 F CA -1.412 56.434 58.000 -0.256 0.000 1.071 206 F CB 1.046 39.892 39.000 -0.257 0.000 1.188 206 F HN 0.447 nan 8.300 nan 0.000 0.464 207 D N 3.041 123.410 120.400 -0.052 0.000 2.325 207 D HA 0.450 5.090 4.640 0.000 0.000 0.251 207 D C 0.011 176.165 176.300 -0.242 0.000 1.196 207 D CA 0.135 54.043 54.000 -0.152 0.000 0.866 207 D CB 1.175 41.922 40.800 -0.088 0.000 1.101 207 D HN 0.609 nan 8.370 nan 0.000 0.476 208 A N 4.597 127.161 122.820 -0.427 0.000 2.643 208 A HA 0.174 4.494 4.320 0.000 0.000 0.295 208 A C 1.339 178.729 177.584 -0.323 0.000 1.065 208 A CA -0.436 51.237 52.037 -0.606 0.000 0.986 208 A CB 0.091 18.315 19.000 -1.294 0.000 1.212 208 A HN 0.566 nan 8.150 nan 0.000 0.516 209 R N 0.988 121.374 120.500 -0.190 0.000 2.339 209 R HA -0.032 4.308 4.340 0.000 0.000 0.199 209 R C 0.993 177.245 176.300 -0.080 0.000 1.018 209 R CA 1.082 57.116 56.100 -0.109 0.000 1.036 209 R CB 0.002 30.283 30.300 -0.032 0.000 0.899 209 R HN 0.757 nan 8.270 nan 0.000 0.473 210 N N -0.501 118.171 118.700 -0.047 0.000 2.236 210 N HA -0.025 4.715 4.740 0.000 0.000 0.196 210 N C 0.297 175.851 175.510 0.072 0.000 1.114 210 N CA -0.252 52.809 53.050 0.019 0.000 0.859 210 N CB 0.067 38.578 38.487 0.040 0.000 0.982 210 N HN -0.023 nan 8.380 nan 0.000 0.493 211 C N 1.136 120.474 119.300 0.064 0.000 2.679 211 C HA 0.219 4.679 4.460 0.000 0.000 0.417 211 C C 1.669 176.827 174.990 0.280 0.000 1.302 211 C CA 0.281 59.421 59.018 0.204 0.000 1.973 211 C CB 0.108 28.017 27.740 0.282 0.000 2.715 211 C HN 0.516 nan 8.230 nan 0.000 0.628 212 S N 0.556 116.461 115.700 0.342 0.000 2.930 212 S HA 0.168 4.638 4.470 0.000 0.000 0.253 212 S C 0.394 175.165 174.600 0.284 0.000 1.083 212 S CA 0.460 58.866 58.200 0.344 0.000 0.836 212 S CB 0.311 63.635 63.200 0.207 0.000 0.814 212 S HN 0.976 nan 8.310 nan 0.000 0.467 213 T N -0.792 113.900 114.554 0.229 0.000 2.926 213 T HA 0.812 5.162 4.350 0.000 0.000 0.289 213 T C 1.060 175.838 174.700 0.130 0.000 1.054 213 T CA -0.169 62.011 62.100 0.133 0.000 1.015 213 T CB 1.641 70.576 68.868 0.111 0.000 1.167 213 T HN 0.027 nan 8.240 nan 0.000 0.526 214 A N 0.070 122.942 122.820 0.087 0.000 1.972 214 A HA -0.062 4.258 4.320 0.000 0.000 0.219 214 A C 2.352 179.969 177.584 0.056 0.000 1.169 214 A CA 1.157 53.254 52.037 0.100 0.000 0.635 214 A CB -0.985 18.143 19.000 0.213 0.000 0.810 214 A HN 0.838 nan 8.150 nan 0.000 0.446 215 Q N -0.158 119.737 119.800 0.159 0.000 2.030 215 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 215 Q C 1.978 178.008 176.000 0.050 0.000 0.986 215 Q CA 2.099 57.968 55.803 0.109 0.000 0.843 215 Q CB -0.277 28.553 28.738 0.153 0.000 0.904 215 Q HN 0.832 nan 8.270 nan 0.000 0.420 216 E N -0.008 120.256 120.200 0.107 0.000 2.077 216 E HA -0.159 4.191 4.350 0.000 0.000 0.193 216 E C 2.142 178.876 176.600 0.224 0.000 0.989 216 E CA 0.884 57.369 56.400 0.142 0.000 0.800 216 E CB -0.170 29.655 29.700 0.208 0.000 0.746 216 E HN 0.338 nan 8.360 nan 0.000 0.452 217 M N 0.196 119.917 119.600 0.202 0.000 2.082 217 M HA -0.192 4.288 4.480 0.000 0.000 0.258 217 M C 2.255 178.635 176.300 0.133 0.000 1.069 217 M CA 1.468 56.873 55.300 0.174 0.000 1.102 217 M CB -0.360 32.145 32.600 -0.159 0.000 1.336 217 M HN 0.111 nan 8.290 nan 0.000 0.404 218 F N 1.050 120.836 119.950 -0.273 0.000 2.126 218 F HA -0.305 4.222 4.527 0.000 0.000 0.299 218 F C 2.579 178.270 175.800 -0.182 0.000 1.096 218 F CA 2.241 60.002 58.000 -0.399 0.000 1.255 218 F CB -0.541 37.892 39.000 -0.945 0.000 0.997 218 F HN 0.187 nan 8.300 nan 0.000 0.479 219 Q N -0.914 118.805 119.800 -0.134 0.000 2.050 219 Q HA -0.247 4.093 4.340 0.000 0.000 0.202 219 Q C 2.313 178.166 176.000 -0.245 0.000 0.980 219 Q CA 1.882 57.544 55.803 -0.234 0.000 0.840 219 Q CB -0.399 28.231 28.738 -0.181 0.000 0.898 219 Q HN 0.512 nan 8.270 nan 0.000 0.424 220 H N 0.002 119.037 119.070 -0.057 0.000 2.353 220 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 220 H C 2.150 177.440 175.328 -0.063 0.000 1.090 220 H CA 1.568 57.584 56.048 -0.053 0.000 1.327 220 H CB -0.033 29.787 29.762 0.097 0.000 1.383 220 H HN 0.358 nan 8.280 nan 0.000 0.508 221 I N -0.231 120.393 120.570 0.090 0.000 2.394 221 I HA -0.252 3.918 4.170 0.000 0.000 0.251 221 I C 2.533 178.560 176.117 -0.150 0.000 1.136 221 I CA 0.552 61.846 61.300 -0.009 0.000 1.425 221 I CB -0.143 37.834 38.000 -0.038 0.000 1.079 221 I HN 0.217 nan 8.210 nan 0.000 0.425 222 C N 0.315 119.418 119.300 -0.329 0.000 2.457 222 C HA -0.115 4.345 4.460 0.000 0.000 0.278 222 C C 2.970 177.857 174.990 -0.171 0.000 1.309 222 C CA 0.699 59.517 59.018 -0.333 0.000 1.735 222 C CB -1.062 26.374 27.740 -0.508 0.000 1.992 222 C HN 0.484 nan 8.230 nan 0.000 0.493 223 R N 0.264 120.654 120.500 -0.183 0.000 2.091 223 R HA -0.200 4.140 4.340 0.000 0.000 0.238 223 R C 2.121 178.357 176.300 -0.108 0.000 1.136 223 R CA 2.132 58.115 56.100 -0.195 0.000 0.959 223 R CB -0.714 29.375 30.300 -0.352 0.000 0.856 223 R HN 0.759 nan 8.270 nan 0.000 0.437 224 H N 0.120 119.089 119.070 -0.168 0.000 2.267 224 H HA -0.105 4.451 4.556 0.000 0.000 0.297 224 H C 2.155 177.553 175.328 0.117 0.000 1.080 224 H CA 2.439 58.515 56.048 0.046 0.000 1.278 224 H CB -0.092 29.713 29.762 0.072 0.000 1.365 224 H HN 0.188 nan 8.280 nan 0.000 0.489 225 I N 0.449 121.161 120.570 0.237 0.000 2.151 225 I HA -0.327 3.843 4.170 0.000 0.000 0.243 225 I C 2.637 178.825 176.117 0.119 0.000 1.080 225 I CA 1.194 62.575 61.300 0.135 0.000 1.339 225 I CB -0.339 37.661 38.000 -0.000 0.000 1.039 225 I HN 0.407 nan 8.210 nan 0.000 0.409 226 L N -0.341 120.928 121.223 0.075 0.000 1.989 226 L HA -0.297 4.043 4.340 0.000 0.000 0.211 226 L C 2.741 179.666 176.870 0.092 0.000 1.071 226 L CA 1.830 56.702 54.840 0.053 0.000 0.749 226 L CB -0.490 41.578 42.059 0.015 0.000 0.890 226 L HN 0.260 nan 8.230 nan 0.000 0.431 227 Y N 0.124 120.455 120.300 0.051 0.000 2.114 227 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 227 Y C 2.394 178.360 175.900 0.110 0.000 1.143 227 Y CA 1.726 59.886 58.100 0.099 0.000 1.135 227 Y CB -0.397 38.190 38.460 0.211 0.000 0.980 227 Y HN 0.197 nan 8.280 nan 0.000 0.499 228 A N -0.509 122.456 122.820 0.242 0.000 1.902 228 A HA -0.183 4.137 4.320 0.000 0.000 0.217 228 A C 2.198 179.822 177.584 0.067 0.000 1.181 228 A CA 2.347 54.487 52.037 0.172 0.000 0.623 228 A CB -1.355 17.844 19.000 0.332 0.000 0.818 228 A HN 0.542 nan 8.150 nan 0.000 0.443 229 T N -0.280 114.314 114.554 0.068 0.000 2.737 229 T HA -0.113 4.237 4.350 0.000 0.000 0.265 229 T C 1.109 175.804 174.700 -0.008 0.000 1.038 229 T CA 1.236 63.363 62.100 0.046 0.000 1.144 229 T CB -0.456 68.439 68.868 0.044 0.000 0.866 229 T HN 0.620 nan 8.240 nan 0.000 0.434 230 N N 1.826 120.495 118.700 -0.051 0.000 2.707 230 N HA -0.244 4.496 4.740 0.000 0.000 0.253 230 N C -0.441 175.038 175.510 -0.052 0.000 0.998 230 N CA 0.677 53.676 53.050 -0.084 0.000 0.751 230 N CB -1.931 36.461 38.487 -0.159 0.000 0.920 230 N HN 0.471 nan 8.380 nan 0.000 0.539 231 N N -1.967 116.715 118.700 -0.030 0.000 2.693 231 N HA -0.243 4.497 4.740 0.000 0.000 0.249 231 N C 1.103 176.594 175.510 -0.032 0.000 1.119 231 N CA 1.650 54.684 53.050 -0.028 0.000 0.717 231 N CB -1.355 37.114 38.487 -0.030 0.000 1.071 231 N HN 1.014 nan 8.380 nan 0.000 0.555 232 G N 0.021 108.808 108.800 -0.022 0.000 2.284 232 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 232 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 232 G C 0.080 174.962 174.900 -0.030 0.000 1.009 232 G CA 0.189 45.276 45.100 -0.022 0.000 0.625 232 G HN 0.463 nan 8.290 nan 0.000 0.501 233 N N 2.361 121.029 118.700 -0.053 0.000 2.971 233 N HA 0.299 5.039 4.740 0.000 0.000 0.294 233 N C 0.871 176.340 175.510 -0.069 0.000 1.210 233 N CA -0.387 52.612 53.050 -0.084 0.000 1.157 233 N CB -0.474 37.963 38.487 -0.083 0.000 1.450 233 N HN 0.355 nan 8.380 nan 0.000 0.527 234 I N 1.692 122.244 120.570 -0.029 0.000 2.826 234 I HA -0.107 4.063 4.170 0.000 0.000 0.295 234 I C 0.860 177.081 176.117 0.173 0.000 1.213 234 I CA 0.826 62.188 61.300 0.103 0.000 1.436 234 I CB -0.272 37.891 38.000 0.272 0.000 1.348 234 I HN 0.333 nan 8.210 nan 0.000 0.570 235 R N 3.745 124.346 120.500 0.168 0.000 2.621 235 R HA 0.434 4.774 4.340 0.000 0.000 0.292 235 R C -0.522 175.931 176.300 0.255 0.000 0.969 235 R CA -0.679 55.539 56.100 0.196 0.000 0.887 235 R CB 2.027 32.274 30.300 -0.088 0.000 1.180 235 R HN 0.545 nan 8.270 nan 0.000 0.450 236 S N 1.278 117.121 115.700 0.237 0.000 2.523 236 S HA 0.625 5.095 4.470 0.000 0.000 0.275 236 S C -0.496 174.099 174.600 -0.009 0.000 1.281 236 S CA -0.422 57.806 58.200 0.046 0.000 1.050 236 S CB 1.469 64.599 63.200 -0.117 0.000 0.937 236 S HN 0.690 nan 8.310 nan 0.000 0.492 237 A N 2.722 125.478 122.820 -0.107 0.000 2.609 237 A HA 0.862 5.182 4.320 0.000 0.000 0.291 237 A C -1.369 176.073 177.584 -0.235 0.000 1.096 237 A CA -0.684 51.154 52.037 -0.332 0.000 0.684 237 A CB 1.198 19.879 19.000 -0.531 0.000 1.282 237 A HN 0.814 nan 8.150 nan 0.000 0.412 238 I N 0.257 120.661 120.570 -0.276 0.000 2.692 238 I HA 0.584 4.754 4.170 0.000 0.000 0.293 238 I C -1.215 174.886 176.117 -0.026 0.000 1.200 238 I CA -0.080 61.217 61.300 -0.005 0.000 1.036 238 I CB 2.364 40.314 38.000 -0.083 0.000 1.258 238 I HN 0.575 nan 8.210 nan 0.000 0.421 239 T N 6.561 121.186 114.554 0.119 0.000 2.772 239 T HA 0.434 4.784 4.350 0.000 0.000 0.288 239 T C -0.604 173.906 174.700 -0.317 0.000 0.994 239 T CA -0.343 61.708 62.100 -0.081 0.000 0.951 239 T CB 1.287 70.123 68.868 -0.052 0.000 0.933 239 T HN 0.271 nan 8.240 nan 0.000 0.447 240 V N 5.242 124.918 119.914 -0.397 0.000 2.350 240 V HA 0.476 4.596 4.120 0.000 0.000 0.276 240 V C -0.314 175.510 176.094 -0.450 0.000 1.028 240 V CA -0.758 61.332 62.300 -0.350 0.000 0.860 240 V CB 0.050 31.644 31.823 -0.383 0.000 0.990 240 V HN 0.701 nan 8.190 nan 0.000 0.453 241 F N 4.914 124.827 119.950 -0.063 0.000 2.375 241 F HA 0.521 5.048 4.527 0.000 0.000 0.317 241 F C -1.819 173.874 175.800 -0.177 0.000 1.124 241 F CA -2.492 55.391 58.000 -0.196 0.000 1.050 241 F CB 0.306 39.195 39.000 -0.184 0.000 1.314 241 F HN 0.296 nan 8.300 nan 0.000 0.511 242 P HA -0.058 nan 4.420 nan 0.000 0.263 242 P C -1.087 176.141 177.300 -0.120 0.000 1.168 242 P CA 0.145 63.073 63.100 -0.286 0.000 0.759 242 P CB 0.161 31.467 31.700 -0.657 0.000 0.782 243 Q N 2.814 122.487 119.800 -0.211 0.000 2.417 243 Q HA 0.179 4.519 4.340 0.000 0.000 0.241 243 Q C 0.142 175.995 176.000 -0.244 0.000 1.008 243 Q CA -0.704 54.771 55.803 -0.547 0.000 0.901 243 Q CB 0.715 28.876 28.738 -0.962 0.000 1.259 243 Q HN 0.313 nan 8.270 nan 0.000 0.489 244 R N 1.035 121.393 120.500 -0.236 0.000 2.449 244 R HA 0.014 4.354 4.340 0.000 0.000 0.296 244 R C 0.160 176.407 176.300 -0.088 0.000 1.047 244 R CA 0.675 56.726 56.100 -0.082 0.000 1.018 244 R CB 0.533 30.790 30.300 -0.073 0.000 0.962 244 R HN 0.955 nan 8.270 nan 0.000 0.428 245 S N 2.664 118.353 115.700 -0.019 0.000 2.460 245 S HA -0.054 4.416 4.470 0.000 0.000 0.185 245 S C 0.882 175.472 174.600 -0.017 0.000 0.908 245 S CA 0.363 58.543 58.200 -0.034 0.000 0.894 245 S CB -0.120 63.057 63.200 -0.038 0.000 0.855 245 S HN 0.814 nan 8.310 nan 0.000 0.574 246 D N 0.145 120.551 120.400 0.009 0.000 2.369 246 D HA 0.290 4.930 4.640 0.000 0.000 0.211 246 D C 1.369 177.698 176.300 0.049 0.000 1.077 246 D CA 0.674 54.690 54.000 0.026 0.000 0.842 246 D CB -0.224 40.593 40.800 0.028 0.000 0.947 246 D HN 0.843 nan 8.370 nan 0.000 0.509 247 G N 0.912 109.749 108.800 0.061 0.000 2.179 247 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 247 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 247 G C 1.010 175.948 174.900 0.063 0.000 0.977 247 G CA 0.511 45.639 45.100 0.047 0.000 0.641 247 G HN 0.461 nan 8.290 nan 0.000 0.533 248 K N -0.736 119.744 120.400 0.134 0.000 2.360 248 K HA 0.212 4.532 4.320 0.000 0.000 0.196 248 K C 0.386 176.989 176.600 0.006 0.000 1.049 248 K CA 0.251 56.594 56.287 0.094 0.000 1.049 248 K CB 0.414 33.001 32.500 0.144 0.000 0.881 248 K HN 0.469 nan 8.250 nan 0.000 0.542 249 H N 0.694 119.773 119.070 0.015 0.000 2.500 249 H HA 0.226 4.782 4.556 0.000 0.000 0.243 249 H C -1.202 174.150 175.328 0.040 0.000 1.318 249 H CA -0.881 55.174 56.048 0.012 0.000 1.077 249 H CB 0.010 29.797 29.762 0.042 0.000 1.748 249 H HN -0.030 nan 8.280 nan 0.000 0.556 250 D N 0.166 120.621 120.400 0.091 0.000 2.341 250 D HA 0.131 4.771 4.640 0.000 0.000 0.245 250 D C -0.198 176.130 176.300 0.047 0.000 1.106 250 D CA 0.091 54.169 54.000 0.130 0.000 0.905 250 D CB 0.709 41.564 40.800 0.092 0.000 1.202 250 D HN 0.122 nan 8.370 nan 0.000 0.426 251 F N 1.981 121.967 119.950 0.060 0.000 2.427 251 F HA 0.471 4.998 4.527 0.000 0.000 0.346 251 F C 0.707 176.535 175.800 0.045 0.000 1.120 251 F CA -0.475 57.541 58.000 0.026 0.000 1.033 251 F CB 1.003 40.015 39.000 0.019 0.000 1.126 251 F HN -0.134 nan 8.300 nan 0.000 0.462 252 R N 3.158 123.766 120.500 0.180 0.000 2.668 252 R HA 0.551 4.891 4.340 0.000 0.000 0.272 252 R C -1.926 174.523 176.300 0.249 0.000 1.019 252 R CA -1.138 55.083 56.100 0.203 0.000 0.894 252 R CB 2.249 32.671 30.300 0.203 0.000 1.228 252 R HN 0.483 nan 8.270 nan 0.000 0.460 253 L N 1.623 122.975 121.223 0.215 0.000 2.298 253 L HA 0.379 4.719 4.340 0.000 0.000 0.284 253 L C 0.496 177.554 176.870 0.314 0.000 1.013 253 L CA -0.167 54.799 54.840 0.211 0.000 0.824 253 L CB 1.006 43.109 42.059 0.074 0.000 1.221 253 L HN 0.585 nan 8.230 nan 0.000 0.418 254 W N 0.617 121.952 121.300 0.059 0.000 2.519 254 W HA -0.002 4.658 4.660 -0.000 0.000 0.266 254 W C 0.727 177.212 176.519 -0.056 0.000 1.253 254 W CA -0.424 57.022 57.345 0.168 0.000 1.274 254 W CB -1.050 28.645 29.460 0.392 0.000 1.114 254 W HN 0.483 nan 8.180 nan 0.000 0.596 255 N N -0.077 118.585 118.700 -0.062 0.000 2.444 255 N HA 0.048 4.788 4.740 0.000 0.000 0.255 255 N C 1.351 176.634 175.510 -0.378 0.000 1.255 255 N CA 0.820 53.505 53.050 -0.609 0.000 0.933 255 N CB 0.661 38.963 38.487 -0.309 0.000 1.143 255 N HN -0.128 nan 8.380 nan 0.000 0.453 256 S N 0.178 115.625 115.700 -0.421 0.000 2.406 256 S HA 0.020 4.490 4.470 0.000 0.000 0.224 256 S C 0.296 174.770 174.600 -0.211 0.000 1.030 256 S CA 0.499 58.561 58.200 -0.229 0.000 0.958 256 S CB 0.048 63.151 63.200 -0.162 0.000 0.811 256 S HN 0.638 nan 8.310 nan 0.000 0.489 257 Q N -0.573 119.085 119.800 -0.237 0.000 2.423 257 Q HA 0.545 4.885 4.340 0.000 0.000 0.278 257 Q C 0.317 176.164 176.000 -0.256 0.000 1.097 257 Q CA -0.541 55.120 55.803 -0.237 0.000 0.809 257 Q CB 2.081 30.707 28.738 -0.187 0.000 1.391 257 Q HN 0.090 nan 8.270 nan 0.000 0.428 258 L N 0.517 121.581 121.223 -0.265 0.000 2.017 258 L HA -0.017 4.323 4.340 0.000 0.000 0.208 258 L C 0.507 177.217 176.870 -0.268 0.000 1.073 258 L CA 1.383 56.080 54.840 -0.238 0.000 0.745 258 L CB -0.031 41.875 42.059 -0.254 0.000 0.894 258 L HN 0.511 nan 8.230 nan 0.000 0.432 259 I N -0.733 119.599 120.570 -0.398 0.000 2.433 259 I HA 0.413 4.583 4.170 0.000 0.000 0.292 259 I C -0.179 175.354 176.117 -0.975 0.000 1.001 259 I CA -0.491 60.439 61.300 -0.617 0.000 1.119 259 I CB 1.948 39.533 38.000 -0.692 0.000 1.289 259 I HN 0.075 nan 8.210 nan 0.000 0.438 260 R N 4.284 124.296 120.500 -0.813 0.000 2.725 260 R HA 0.331 4.671 4.340 0.000 0.000 0.254 260 R C -1.903 174.225 176.300 -0.288 0.000 1.076 260 R CA -0.720 54.993 56.100 -0.645 0.000 0.940 260 R CB 1.337 31.475 30.300 -0.269 0.000 1.260 260 R HN 0.342 nan 8.270 nan 0.000 0.466 261 Y N 1.244 121.535 120.300 -0.014 0.000 2.336 261 Y HA 0.439 4.989 4.550 -0.000 0.000 0.331 261 Y C 0.960 176.865 175.900 0.008 0.000 1.211 261 Y CA -0.078 58.049 58.100 0.045 0.000 1.346 261 Y CB 0.934 39.476 38.460 0.136 0.000 1.271 261 Y HN 0.674 nan 8.280 nan 0.000 0.538 262 A N 1.416 124.324 122.820 0.146 0.000 2.386 262 A HA 0.606 4.926 4.320 0.000 0.000 0.248 262 A C 0.536 177.964 177.584 -0.260 0.000 1.082 262 A CA 0.179 52.130 52.037 -0.143 0.000 0.789 262 A CB -0.162 18.687 19.000 -0.252 0.000 1.025 262 A HN 0.913 nan 8.150 nan 0.000 0.490 263 G N 0.283 108.873 108.800 -0.350 0.000 2.557 263 G HA2 0.565 4.525 3.960 0.000 0.000 0.310 263 G HA3 0.565 4.525 3.960 0.000 0.000 0.310 263 G C -1.252 173.463 174.900 -0.308 0.000 1.328 263 G CA -0.240 44.736 45.100 -0.206 0.000 0.945 263 G HN 0.503 nan 8.290 nan 0.000 0.494 264 Y N 0.473 120.849 120.300 0.126 0.000 2.377 264 Y HA 0.454 5.004 4.550 -0.000 0.000 0.339 264 Y C 0.385 176.373 175.900 0.146 0.000 1.011 264 Y CA -1.061 57.132 58.100 0.156 0.000 1.093 264 Y CB 2.527 41.128 38.460 0.235 0.000 1.201 264 Y HN 0.478 nan 8.280 nan 0.000 0.455 265 Q N 3.434 123.408 119.800 0.291 0.000 2.441 265 Q HA 0.304 4.644 4.340 0.000 0.000 0.234 265 Q C -0.963 175.136 176.000 0.166 0.000 1.078 265 Q CA -0.324 55.590 55.803 0.185 0.000 0.907 265 Q CB 0.259 29.079 28.738 0.137 0.000 1.269 265 Q HN 0.485 nan 8.270 nan 0.000 0.502 266 M N 5.057 124.735 119.600 0.129 0.000 2.240 266 M HA 0.162 4.642 4.480 0.000 0.000 0.333 266 M C -1.487 174.826 176.300 0.022 0.000 1.110 266 M CA -2.333 53.001 55.300 0.056 0.000 1.173 266 M CB -0.278 32.346 32.600 0.040 0.000 1.458 266 M HN 0.404 nan 8.290 nan 0.000 0.458 267 P HA -0.212 nan 4.420 nan 0.000 0.216 267 P C 0.726 178.022 177.300 -0.008 0.000 1.157 267 P CA 1.600 64.687 63.100 -0.022 0.000 0.880 267 P CB -0.096 31.574 31.700 -0.051 0.000 0.791 268 D N -1.975 118.420 120.400 -0.009 0.000 2.378 268 D HA -0.046 4.594 4.640 0.000 0.000 0.222 268 D C 1.473 177.778 176.300 0.008 0.000 0.980 268 D CA 1.323 55.321 54.000 -0.003 0.000 0.907 268 D CB -0.657 40.139 40.800 -0.007 0.000 0.899 268 D HN 0.342 nan 8.370 nan 0.000 0.527 269 G N 0.163 108.974 108.800 0.019 0.000 2.259 269 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 269 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 269 G C 0.559 175.484 174.900 0.042 0.000 1.001 269 G CA 0.276 45.394 45.100 0.030 0.000 0.627 269 G HN 0.712 nan 8.290 nan 0.000 0.501 270 T N 0.258 114.836 114.554 0.040 0.000 2.860 270 T HA 0.591 4.941 4.350 0.000 0.000 0.299 270 T C 0.541 175.287 174.700 0.077 0.000 1.045 270 T CA 0.224 62.356 62.100 0.053 0.000 1.071 270 T CB 2.011 70.905 68.868 0.043 0.000 0.985 270 T HN 1.531 nan 8.240 nan 0.000 0.537 271 I N -1.120 119.503 120.570 0.090 0.000 2.577 271 I HA 0.737 4.907 4.170 0.000 0.000 0.305 271 I C -0.125 176.068 176.117 0.127 0.000 0.986 271 I CA -1.304 60.067 61.300 0.118 0.000 1.189 271 I CB 1.570 39.636 38.000 0.111 0.000 1.355 271 I HN 0.759 nan 8.210 nan 0.000 0.476 272 R N 3.901 124.508 120.500 0.179 0.000 2.476 272 R HA 0.680 5.020 4.340 0.000 0.000 0.305 272 R C -0.018 176.397 176.300 0.193 0.000 0.965 272 R CA 0.248 56.457 56.100 0.181 0.000 0.867 272 R CB 1.195 31.632 30.300 0.228 0.000 1.176 272 R HN 1.289 nan 8.270 nan 0.000 0.447 273 G N 2.773 111.629 108.800 0.093 0.000 2.475 273 G HA2 -0.248 3.712 3.960 0.000 0.000 0.223 273 G HA3 -0.248 3.712 3.960 0.000 0.000 0.223 273 G C -1.272 173.716 174.900 0.147 0.000 1.201 273 G CA -0.137 45.007 45.100 0.073 0.000 0.962 273 G HN 0.604 nan 8.290 nan 0.000 0.586 274 D N 1.747 122.261 120.400 0.190 0.000 2.339 274 D HA 0.608 5.248 4.640 0.000 0.000 0.241 274 D C 1.453 177.850 176.300 0.162 0.000 1.183 274 D CA 0.802 54.949 54.000 0.245 0.000 0.859 274 D CB 0.940 41.923 40.800 0.306 0.000 1.067 274 D HN 0.953 nan 8.370 nan 0.000 0.484 275 A N 3.791 126.708 122.820 0.160 0.000 2.070 275 A HA -0.053 4.267 4.320 0.000 0.000 0.220 275 A C 1.943 179.601 177.584 0.124 0.000 1.159 275 A CA 1.594 53.709 52.037 0.129 0.000 0.656 275 A CB -0.210 18.865 19.000 0.125 0.000 0.800 275 A HN 0.605 nan 8.150 nan 0.000 0.453 276 A N -0.509 122.397 122.820 0.144 0.000 2.167 276 A HA 0.107 4.427 4.320 0.000 0.000 0.214 276 A C 1.916 179.578 177.584 0.131 0.000 1.151 276 A CA 1.694 53.811 52.037 0.134 0.000 0.735 276 A CB -0.705 18.381 19.000 0.144 0.000 0.802 276 A HN 0.723 nan 8.150 nan 0.000 0.467 277 T N -3.074 111.557 114.554 0.127 0.000 3.176 277 T HA 0.370 4.720 4.350 0.000 0.000 0.263 277 T C 1.367 176.126 174.700 0.097 0.000 1.021 277 T CA -0.093 62.087 62.100 0.133 0.000 0.905 277 T CB -0.368 68.576 68.868 0.127 0.000 1.057 277 T HN 0.229 nan 8.240 nan 0.000 0.558 278 L N 0.717 121.988 121.223 0.081 0.000 1.989 278 L HA -0.104 4.236 4.340 0.000 0.000 0.211 278 L C 2.951 179.844 176.870 0.039 0.000 1.071 278 L CA 2.084 56.955 54.840 0.051 0.000 0.749 278 L CB -0.476 41.628 42.059 0.074 0.000 0.890 278 L HN 0.425 nan 8.230 nan 0.000 0.431 279 E N -0.266 119.983 120.200 0.082 0.000 2.077 279 E HA -0.273 4.077 4.350 0.000 0.000 0.193 279 E C 2.151 178.690 176.600 -0.102 0.000 0.989 279 E CA 1.360 57.790 56.400 0.050 0.000 0.800 279 E CB -0.092 29.724 29.700 0.193 0.000 0.746 279 E HN 0.353 nan 8.360 nan 0.000 0.452 280 F N 1.269 121.104 119.950 -0.190 0.000 2.146 280 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 280 F C 2.294 177.934 175.800 -0.267 0.000 1.096 280 F CA 1.765 59.566 58.000 -0.330 0.000 1.275 280 F CB -0.612 38.306 39.000 -0.137 0.000 1.008 280 F HN -0.047 nan 8.300 nan 0.000 0.480 281 T N -0.001 114.408 114.554 -0.242 0.000 2.684 281 T HA -0.289 4.061 4.350 0.000 0.000 0.267 281 T C 1.763 176.320 174.700 -0.239 0.000 1.036 281 T CA 1.744 63.658 62.100 -0.310 0.000 1.148 281 T CB -0.416 68.319 68.868 -0.222 0.000 0.863 281 T HN 0.253 nan 8.240 nan 0.000 0.436 282 Q N 0.874 120.577 119.800 -0.162 0.000 2.061 282 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 282 Q C 2.142 178.027 176.000 -0.190 0.000 0.984 282 Q CA 1.449 57.189 55.803 -0.104 0.000 0.846 282 Q CB -0.898 27.798 28.738 -0.070 0.000 0.902 282 Q HN 0.467 nan 8.270 nan 0.000 0.421 283 L N -0.232 120.779 121.223 -0.354 0.000 1.990 283 L HA -0.233 4.107 4.340 0.000 0.000 0.213 283 L C 2.316 178.979 176.870 -0.346 0.000 1.072 283 L CA 2.204 56.804 54.840 -0.400 0.000 0.755 283 L CB -1.106 40.561 42.059 -0.654 0.000 0.889 283 L HN 0.439 nan 8.230 nan 0.000 0.432 284 C N -0.313 118.673 119.300 -0.523 0.000 2.401 284 C HA -0.210 4.250 4.460 0.000 0.000 0.276 284 C C 2.716 177.683 174.990 -0.039 0.000 1.233 284 C CA 1.176 59.955 59.018 -0.400 0.000 1.753 284 C CB -1.067 26.265 27.740 -0.679 0.000 2.029 284 C HN 0.625 nan 8.230 nan 0.000 0.478 285 I N 0.925 121.521 120.570 0.043 0.000 2.179 285 I HA -0.204 3.966 4.170 0.000 0.000 0.242 285 I C 2.117 178.235 176.117 0.002 0.000 1.088 285 I CA 1.663 63.026 61.300 0.105 0.000 1.357 285 I CB -0.664 37.392 38.000 0.093 0.000 1.051 285 I HN 0.312 nan 8.210 nan 0.000 0.409 286 D N 0.870 121.236 120.400 -0.056 0.000 2.182 286 D HA -0.132 4.508 4.640 0.000 0.000 0.201 286 D C 2.041 178.282 176.300 -0.099 0.000 0.986 286 D CA 1.189 55.137 54.000 -0.086 0.000 0.847 286 D CB -0.197 40.535 40.800 -0.114 0.000 0.942 286 D HN 0.339 nan 8.370 nan 0.000 0.467 287 L N -0.739 120.429 121.223 -0.092 0.000 2.627 287 L HA 0.167 4.507 4.340 0.000 0.000 0.233 287 L C 1.448 178.281 176.870 -0.062 0.000 1.144 287 L CA 0.423 55.208 54.840 -0.091 0.000 0.892 287 L CB -0.067 41.924 42.059 -0.114 0.000 1.039 287 L HN 0.159 nan 8.230 nan 0.000 0.442 288 G N -1.172 107.610 108.800 -0.030 0.000 2.179 288 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 288 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 288 G C -0.197 174.720 174.900 0.029 0.000 0.990 288 G CA -0.393 44.693 45.100 -0.023 0.000 0.646 288 G HN 0.331 nan 8.290 nan 0.000 0.517 289 W N 4.356 125.576 121.300 -0.133 0.000 2.304 289 W HA 0.615 5.275 4.660 -0.000 0.000 0.313 289 W C 0.483 176.945 176.519 -0.095 0.000 1.323 289 W CA -0.786 56.489 57.345 -0.118 0.000 1.223 289 W CB 0.684 30.062 29.460 -0.136 0.000 1.237 289 W HN 0.026 nan 8.180 nan 0.000 0.535 290 K N 8.744 128.749 120.400 -0.659 0.000 2.338 290 K HA 0.182 4.502 4.320 0.000 0.000 0.290 290 K C -2.348 173.565 176.600 -1.145 0.000 1.069 290 K CA -1.619 54.274 56.287 -0.658 0.000 0.941 290 K CB 0.247 32.489 32.500 -0.430 0.000 1.023 290 K HN 0.378 nan 8.250 nan 0.000 0.477 291 P HA 0.156 nan 4.420 nan 0.000 0.276 291 P C -0.740 176.070 177.300 -0.816 0.000 1.253 291 P CA -0.307 62.211 63.100 -0.970 0.000 0.766 291 P CB 0.563 31.835 31.700 -0.713 0.000 0.845 292 R N 3.039 123.155 120.500 -0.640 0.000 2.229 292 R HA 0.275 4.615 4.340 0.000 0.000 0.328 292 R C -0.204 175.768 176.300 -0.547 0.000 1.009 292 R CA -0.527 55.354 56.100 -0.365 0.000 0.864 292 R CB 0.350 30.552 30.300 -0.164 0.000 1.085 292 R HN 0.463 nan 8.270 nan 0.000 0.453 293 Y N 1.528 121.542 120.300 -0.477 0.000 3.040 293 Y HA 0.154 4.704 4.550 0.000 0.000 0.392 293 Y C 1.333 177.027 175.900 -0.342 0.000 1.105 293 Y CA -0.187 57.470 58.100 -0.738 0.000 1.950 293 Y CB 0.050 38.176 38.460 -0.557 0.000 2.014 293 Y HN 0.737 nan 8.280 nan 0.000 0.433 294 G N -0.218 108.546 108.800 -0.060 0.000 2.535 294 G HA2 0.266 4.226 3.960 0.000 0.000 0.303 294 G HA3 0.266 4.226 3.960 0.000 0.000 0.303 294 G C 0.733 175.680 174.900 0.079 0.000 1.237 294 G CA -0.697 44.427 45.100 0.040 0.000 0.986 294 G HN 0.370 nan 8.290 nan 0.000 0.494 295 R N -1.309 119.108 120.500 -0.138 0.000 2.173 295 R HA 0.105 4.445 4.340 0.000 0.000 0.208 295 R C -0.010 175.837 176.300 -0.756 0.000 1.035 295 R CA 0.710 56.535 56.100 -0.458 0.000 1.004 295 R CB 0.082 29.899 30.300 -0.805 0.000 0.917 295 R HN 0.398 nan 8.270 nan 0.000 0.462 296 F N 0.910 120.739 119.950 -0.201 0.000 2.679 296 F HA 0.259 4.786 4.527 0.000 0.000 0.354 296 F C -0.734 174.911 175.800 -0.258 0.000 1.423 296 F CA -1.263 56.330 58.000 -0.679 0.000 1.141 296 F CB 0.508 39.080 39.000 -0.715 0.000 1.168 296 F HN -0.304 nan 8.300 nan 0.000 0.530 297 D N 1.668 122.174 120.400 0.176 0.000 2.316 297 D HA 0.184 4.824 4.640 0.000 0.000 0.245 297 D C 0.235 176.782 176.300 0.412 0.000 1.171 297 D CA 0.060 54.260 54.000 0.333 0.000 0.856 297 D CB 2.350 43.411 40.800 0.436 0.000 1.090 297 D HN -0.062 nan 8.370 nan 0.000 0.476 298 V N 3.822 123.968 119.914 0.386 0.000 2.529 298 V HA -0.012 4.108 4.120 0.000 0.000 0.292 298 V C 1.082 177.253 176.094 0.129 0.000 1.028 298 V CA -0.270 62.183 62.300 0.255 0.000 1.074 298 V CB 0.218 32.141 31.823 0.167 0.000 0.958 298 V HN 0.349 nan 8.190 nan 0.000 0.481 299 L N 8.404 129.608 121.223 -0.031 0.000 2.467 299 L HA 0.290 4.630 4.340 0.000 0.000 0.270 299 L C -1.636 175.100 176.870 -0.224 0.000 1.205 299 L CA -1.205 53.473 54.840 -0.269 0.000 0.828 299 L CB 0.718 42.687 42.059 -0.150 0.000 1.101 299 L HN 0.490 nan 8.230 nan 0.000 0.479 300 P HA 0.204 nan 4.420 nan 0.000 0.278 300 P C -1.138 176.140 177.300 -0.036 0.000 1.258 300 P CA -0.561 62.422 63.100 -0.196 0.000 0.811 300 P CB 1.006 32.475 31.700 -0.385 0.000 1.063 301 L N 0.958 122.239 121.223 0.098 0.000 2.290 301 L HA 0.274 4.614 4.340 0.000 0.000 0.284 301 L C 0.139 177.108 176.870 0.165 0.000 1.078 301 L CA -0.851 54.083 54.840 0.157 0.000 0.815 301 L CB 1.149 43.340 42.059 0.221 0.000 1.162 301 L HN 0.083 nan 8.230 nan 0.000 0.435 302 V N 5.931 125.943 119.914 0.163 0.000 2.288 302 V HA 0.306 4.426 4.120 0.000 0.000 0.266 302 V C 0.191 176.261 176.094 -0.041 0.000 1.048 302 V CA -0.313 62.001 62.300 0.023 0.000 0.842 302 V CB 0.800 32.673 31.823 0.083 0.000 1.064 302 V HN 0.501 nan 8.190 nan 0.000 0.472 303 L N 4.611 125.819 121.223 -0.025 0.000 2.295 303 L HA 0.611 4.951 4.340 0.000 0.000 0.285 303 L C -0.028 176.744 176.870 -0.163 0.000 1.035 303 L CA -0.248 54.572 54.840 -0.033 0.000 0.806 303 L CB 1.496 43.592 42.059 0.062 0.000 1.214 303 L HN 0.571 nan 8.230 nan 0.000 0.426 304 Q N 2.739 122.457 119.800 -0.137 0.000 2.333 304 Q HA 0.725 5.065 4.340 0.000 0.000 0.268 304 Q C -1.487 174.367 176.000 -0.244 0.000 1.007 304 Q CA -0.584 55.118 55.803 -0.168 0.000 0.810 304 Q CB 2.244 31.015 28.738 0.055 0.000 1.264 304 Q HN 0.796 nan 8.270 nan 0.000 0.452 305 A N 3.460 126.050 122.820 -0.383 0.000 2.386 305 A HA 0.462 4.782 4.320 0.000 0.000 0.311 305 A C -0.330 176.752 177.584 -0.835 0.000 1.068 305 A CA -0.240 51.281 52.037 -0.859 0.000 0.743 305 A CB 1.224 19.946 19.000 -0.463 0.000 1.258 305 A HN 0.989 nan 8.150 nan 0.000 0.429 306 D N 0.952 120.531 120.400 -1.368 0.000 2.751 306 D HA -0.131 4.509 4.640 0.000 0.000 0.233 306 D C 1.252 177.384 176.300 -0.282 0.000 1.149 306 D CA 2.809 56.513 54.000 -0.494 0.000 0.682 306 D CB -1.048 39.652 40.800 -0.167 0.000 1.068 306 D HN 2.172 nan 8.370 nan 0.000 0.429 307 G N -1.581 107.056 108.800 -0.272 0.000 2.189 307 G HA2 -0.394 3.566 3.960 0.000 0.000 0.267 307 G HA3 -0.394 3.566 3.960 0.000 0.000 0.267 307 G C 0.442 175.275 174.900 -0.112 0.000 0.975 307 G CA 0.794 45.794 45.100 -0.167 0.000 0.644 307 G HN 0.557 nan 8.290 nan 0.000 0.537 308 Q N 0.879 120.586 119.800 -0.156 0.000 2.584 308 Q HA 0.262 4.602 4.340 0.000 0.000 0.218 308 Q C 0.310 176.266 176.000 -0.074 0.000 1.079 308 Q CA -0.133 55.613 55.803 -0.096 0.000 1.008 308 Q CB 0.244 28.914 28.738 -0.114 0.000 1.267 308 Q HN 0.427 nan 8.270 nan 0.000 0.586 309 D N 2.077 122.442 120.400 -0.059 0.000 2.399 309 D HA 0.133 4.773 4.640 0.000 0.000 0.241 309 D C -1.969 174.140 176.300 -0.320 0.000 1.133 309 D CA -0.863 53.036 54.000 -0.168 0.000 0.890 309 D CB 0.144 40.965 40.800 0.036 0.000 1.201 309 D HN 0.229 nan 8.370 nan 0.000 0.432 310 P HA 0.138 nan 4.420 nan 0.000 0.274 310 P C -0.769 176.297 177.300 -0.390 0.000 1.231 310 P CA -0.172 62.535 63.100 -0.656 0.000 0.790 310 P CB 1.086 31.927 31.700 -1.432 0.000 0.951 311 E N 0.222 120.251 120.200 -0.286 0.000 2.199 311 E HA 0.381 4.731 4.350 0.000 0.000 0.269 311 E C -0.684 175.714 176.600 -0.338 0.000 0.899 311 E CA -1.243 54.979 56.400 -0.296 0.000 0.772 311 E CB 2.411 31.959 29.700 -0.252 0.000 1.155 311 E HN 0.276 nan 8.360 nan 0.000 0.408 312 V N 2.108 121.752 119.914 -0.450 0.000 2.439 312 V HA 0.601 4.721 4.120 0.000 0.000 0.282 312 V C -1.342 174.412 176.094 -0.567 0.000 1.039 312 V CA -0.224 61.874 62.300 -0.336 0.000 0.913 312 V CB 0.177 31.871 31.823 -0.214 0.000 0.983 312 V HN 0.513 nan 8.190 nan 0.000 0.460 313 F N 3.267 123.114 119.950 -0.172 0.000 2.529 313 F HA 0.556 5.083 4.527 0.000 0.000 0.320 313 F C 0.408 176.155 175.800 -0.087 0.000 1.118 313 F CA -0.672 57.163 58.000 -0.276 0.000 0.915 313 F CB 1.881 40.497 39.000 -0.639 0.000 1.161 313 F HN 0.525 nan 8.300 nan 0.000 0.445 314 E N 3.587 123.862 120.200 0.124 0.000 2.354 314 E HA 0.295 4.645 4.350 0.000 0.000 0.269 314 E C -0.365 176.405 176.600 0.283 0.000 1.036 314 E CA -0.245 56.271 56.400 0.194 0.000 0.876 314 E CB 1.630 31.443 29.700 0.187 0.000 1.009 314 E HN 0.492 nan 8.360 nan 0.000 0.416 315 I N 4.339 125.058 120.570 0.249 0.000 2.352 315 I HA 0.118 4.288 4.170 0.000 0.000 0.290 315 I C -2.053 174.177 176.117 0.188 0.000 1.036 315 I CA -2.083 59.363 61.300 0.243 0.000 1.336 315 I CB 0.406 38.480 38.000 0.123 0.000 1.407 315 I HN 0.107 nan 8.210 nan 0.000 0.497 316 P HA 0.039 nan 4.420 nan 0.000 0.258 316 P C -1.997 175.358 177.300 0.092 0.000 1.187 316 P CA -0.724 62.458 63.100 0.137 0.000 0.767 316 P CB 0.128 31.898 31.700 0.118 0.000 0.770 317 P HA -0.228 nan 4.420 nan 0.000 0.217 317 P C 0.872 178.207 177.300 0.058 0.000 1.151 317 P CA 1.446 64.594 63.100 0.079 0.000 0.849 317 P CB 0.011 31.759 31.700 0.080 0.000 0.787 318 D N -1.215 119.215 120.400 0.050 0.000 2.218 318 D HA -0.093 4.547 4.640 0.000 0.000 0.204 318 D C 1.829 178.144 176.300 0.026 0.000 0.976 318 D CA 0.923 54.944 54.000 0.035 0.000 0.853 318 D CB -0.410 40.408 40.800 0.030 0.000 0.939 318 D HN 0.250 nan 8.370 nan 0.000 0.481 319 L N 0.401 121.639 121.223 0.024 0.000 2.341 319 L HA 0.022 4.362 4.340 0.000 0.000 0.214 319 L C 0.903 177.781 176.870 0.012 0.000 1.115 319 L CA 0.127 54.973 54.840 0.009 0.000 0.820 319 L CB 0.092 42.143 42.059 -0.012 0.000 0.944 319 L HN -0.087 nan 8.230 nan 0.000 0.452 320 V N -0.442 119.486 119.914 0.023 0.000 2.353 320 V HA 0.326 4.446 4.120 0.000 0.000 0.264 320 V C -0.267 175.852 176.094 0.042 0.000 1.049 320 V CA -0.850 61.465 62.300 0.025 0.000 0.896 320 V CB 0.858 32.695 31.823 0.025 0.000 1.025 320 V HN 0.024 nan 8.190 nan 0.000 0.475 321 L N 5.132 126.381 121.223 0.043 0.000 2.331 321 L HA 0.596 4.936 4.340 0.000 0.000 0.278 321 L C 0.093 176.993 176.870 0.050 0.000 1.106 321 L CA 0.557 55.417 54.840 0.034 0.000 0.824 321 L CB 0.657 42.729 42.059 0.023 0.000 1.142 321 L HN 0.848 nan 8.230 nan 0.000 0.443 322 E N 3.450 123.664 120.200 0.024 0.000 2.256 322 E HA 0.497 4.847 4.350 0.000 0.000 0.267 322 E C -1.359 175.206 176.600 -0.058 0.000 0.892 322 E CA -1.020 55.394 56.400 0.022 0.000 0.775 322 E CB 2.429 32.161 29.700 0.052 0.000 1.207 322 E HN 0.395 nan 8.360 nan 0.000 0.420 323 V N 2.364 122.218 119.914 -0.101 0.000 2.383 323 V HA 0.195 4.315 4.120 0.000 0.000 0.275 323 V C -0.059 175.996 176.094 -0.065 0.000 1.036 323 V CA -0.510 61.676 62.300 -0.189 0.000 0.889 323 V CB 1.451 32.973 31.823 -0.502 0.000 0.985 323 V HN 0.703 nan 8.190 nan 0.000 0.459 324 T N 7.019 121.545 114.554 -0.047 0.000 2.794 324 T HA 0.355 4.705 4.350 0.000 0.000 0.296 324 T C 0.159 174.903 174.700 0.074 0.000 0.949 324 T CA -0.482 61.625 62.100 0.011 0.000 1.101 324 T CB 0.426 69.304 68.868 0.017 0.000 0.905 324 T HN 0.339 nan 8.240 nan 0.000 0.516 325 M N 4.560 124.253 119.600 0.155 0.000 2.185 325 M HA 0.316 4.796 4.480 0.000 0.000 0.357 325 M C 0.473 177.008 176.300 0.391 0.000 1.260 325 M CA -0.351 55.116 55.300 0.278 0.000 1.124 325 M CB -0.229 32.633 32.600 0.437 0.000 1.600 325 M HN 0.740 nan 8.290 nan 0.000 0.467 326 E N 1.412 121.760 120.200 0.246 0.000 2.372 326 E HA 0.405 4.755 4.350 0.000 0.000 0.279 326 E C -1.429 175.116 176.600 -0.092 0.000 0.946 326 E CA -0.872 55.663 56.400 0.225 0.000 0.769 326 E CB 1.969 31.792 29.700 0.206 0.000 1.230 326 E HN 0.654 nan 8.360 nan 0.000 0.442 327 H N 2.427 121.306 119.070 -0.318 0.000 2.463 327 H HA 0.227 4.783 4.556 0.000 0.000 0.332 327 H C -1.658 173.353 175.328 -0.530 0.000 1.127 327 H CA -2.127 53.612 56.048 -0.516 0.000 1.238 327 H CB 1.991 31.485 29.762 -0.446 0.000 1.478 327 H HN 0.450 nan 8.280 nan 0.000 0.499 328 P HA -0.076 nan 4.420 nan 0.000 0.221 328 P C 0.489 177.536 177.300 -0.422 0.000 1.150 328 P CA 1.224 63.809 63.100 -0.859 0.000 0.800 328 P CB 0.803 31.935 31.700 -0.947 0.000 0.787 329 K N -1.324 118.884 120.400 -0.320 0.000 2.225 329 K HA 0.074 4.394 4.320 0.000 0.000 0.204 329 K C 0.400 176.745 176.600 -0.426 0.000 1.047 329 K CA 0.328 56.389 56.287 -0.376 0.000 0.970 329 K CB -0.131 32.026 32.500 -0.573 0.000 0.939 329 K HN 0.074 nan 8.250 nan 0.000 0.472 330 Y N 3.021 123.186 120.300 -0.225 0.000 2.584 330 Y HA 0.068 4.618 4.550 0.000 0.000 0.351 330 Y C 0.982 176.620 175.900 -0.436 0.000 1.030 330 Y CA -0.272 57.405 58.100 -0.705 0.000 1.332 330 Y CB 0.113 37.710 38.460 -1.438 0.000 1.148 330 Y HN 0.115 nan 8.280 nan 0.000 0.528 331 E N 2.154 122.295 120.200 -0.098 0.000 2.338 331 E HA -0.192 4.158 4.350 0.000 0.000 0.197 331 E C 1.055 177.748 176.600 0.154 0.000 1.007 331 E CA 1.219 57.649 56.400 0.050 0.000 0.849 331 E CB -0.097 29.661 29.700 0.097 0.000 0.774 331 E HN 0.965 nan 8.360 nan 0.000 0.506 332 W N -0.511 120.902 121.300 0.187 0.000 3.047 332 W HA 0.106 4.766 4.660 0.000 0.000 0.250 332 W C 1.305 177.903 176.519 0.132 0.000 1.314 332 W CA -0.474 56.944 57.345 0.122 0.000 1.540 332 W CB -0.710 28.787 29.460 0.062 0.000 1.127 332 W HN -0.123 nan 8.180 nan 0.000 0.679 333 F N 3.095 122.983 119.950 -0.102 0.000 2.069 333 F HA -0.304 4.223 4.527 0.000 0.000 0.298 333 F C 2.942 178.823 175.800 0.135 0.000 1.113 333 F CA 3.330 61.346 58.000 0.028 0.000 1.214 333 F CB -0.639 38.354 39.000 -0.011 0.000 0.978 333 F HN 0.176 nan 8.300 nan 0.000 0.474 334 Q N -0.276 119.711 119.800 0.311 0.000 2.297 334 Q HA -0.251 4.089 4.340 0.000 0.000 0.208 334 Q C 1.691 177.773 176.000 0.137 0.000 0.981 334 Q CA 1.891 57.825 55.803 0.219 0.000 0.876 334 Q CB -0.861 27.985 28.738 0.181 0.000 0.921 334 Q HN 0.548 nan 8.270 nan 0.000 0.446 335 E N 1.393 121.679 120.200 0.143 0.000 2.153 335 E HA -0.123 4.227 4.350 0.000 0.000 0.194 335 E C 1.831 178.470 176.600 0.065 0.000 0.988 335 E CA 1.212 57.680 56.400 0.112 0.000 0.811 335 E CB -0.142 29.646 29.700 0.147 0.000 0.746 335 E HN 0.595 nan 8.360 nan 0.000 0.466 336 L N -1.798 119.435 121.223 0.015 0.000 2.645 336 L HA 0.317 4.657 4.340 0.000 0.000 0.235 336 L C 0.685 177.575 176.870 0.033 0.000 1.150 336 L CA 0.403 55.233 54.840 -0.017 0.000 0.911 336 L CB -1.008 40.990 42.059 -0.101 0.000 1.077 336 L HN 0.040 nan 8.230 nan 0.000 0.438 337 G N 2.244 111.085 108.800 0.068 0.000 2.306 337 G HA2 -0.253 3.707 3.960 0.000 0.000 0.274 337 G HA3 -0.253 3.707 3.960 0.000 0.000 0.274 337 G C -0.226 174.783 174.900 0.182 0.000 0.890 337 G CA 0.384 45.555 45.100 0.119 0.000 1.298 337 G HN 0.486 nan 8.290 nan 0.000 0.445 338 L N 0.726 122.034 121.223 0.143 0.000 2.334 338 L HA 0.813 5.153 4.340 0.000 0.000 0.276 338 L C 0.472 177.348 176.870 0.009 0.000 1.014 338 L CA -0.914 54.035 54.840 0.182 0.000 0.815 338 L CB 2.035 44.239 42.059 0.242 0.000 1.268 338 L HN 0.666 nan 8.230 nan 0.000 0.428 339 K N 1.506 121.750 120.400 -0.260 0.000 2.555 339 K HA 0.545 4.865 4.320 0.000 0.000 0.279 339 K C -1.989 174.628 176.600 0.028 0.000 0.986 339 K CA -1.051 55.119 56.287 -0.196 0.000 0.880 339 K CB 2.589 34.884 32.500 -0.342 0.000 1.474 339 K HN 0.568 nan 8.250 nan 0.000 0.433 340 W N 2.108 123.372 121.300 -0.061 0.000 3.137 340 W HA 0.344 5.004 4.660 -0.000 0.000 0.324 340 W C -1.342 175.179 176.519 0.004 0.000 1.253 340 W CA -0.872 56.482 57.345 0.015 0.000 1.183 340 W CB 1.627 31.028 29.460 -0.098 0.000 1.424 340 W HN 0.709 nan 8.180 nan 0.000 0.566 341 Y N 1.233 121.337 120.300 -0.326 0.000 2.336 341 Y HA 0.523 5.073 4.550 -0.000 0.000 0.331 341 Y C 0.807 176.832 175.900 0.208 0.000 1.211 341 Y CA 0.103 58.118 58.100 -0.140 0.000 1.346 341 Y CB 0.303 38.552 38.460 -0.351 0.000 1.271 341 Y HN 0.352 nan 8.280 nan 0.000 0.538 342 A N 2.624 125.647 122.820 0.339 0.000 2.067 342 A HA 0.067 4.387 4.320 0.000 0.000 0.217 342 A C 0.516 178.400 177.584 0.501 0.000 1.156 342 A CA 0.278 52.558 52.037 0.405 0.000 0.683 342 A CB -0.255 18.837 19.000 0.152 0.000 0.808 342 A HN 0.668 nan 8.150 nan 0.000 0.455 343 L N 2.056 123.520 121.223 0.402 0.000 2.264 343 L HA 0.397 4.737 4.340 0.000 0.000 0.287 343 L C -2.526 174.457 176.870 0.189 0.000 1.039 343 L CA -2.204 52.783 54.840 0.244 0.000 0.829 343 L CB 1.413 43.547 42.059 0.125 0.000 1.211 343 L HN -0.025 nan 8.230 nan 0.000 0.427 344 P HA 0.357 nan 4.420 nan 0.000 0.284 344 P C -1.405 175.810 177.300 -0.141 0.000 1.432 344 P CA -0.283 62.730 63.100 -0.146 0.000 0.929 344 P CB 1.229 32.527 31.700 -0.670 0.000 1.158 345 A N 4.215 126.938 122.820 -0.162 0.000 2.353 345 A HA 0.486 4.806 4.320 0.000 0.000 0.299 345 A C -0.363 176.977 177.584 -0.406 0.000 1.089 345 A CA -0.692 51.170 52.037 -0.291 0.000 0.736 345 A CB 1.340 20.179 19.000 -0.268 0.000 1.195 345 A HN 0.279 nan 8.150 nan 0.000 0.447 346 V N 2.306 121.806 119.914 -0.690 0.000 2.488 346 V HA 0.408 4.528 4.120 0.000 0.000 0.277 346 V C 1.192 176.906 176.094 -0.633 0.000 1.046 346 V CA 0.855 62.740 62.300 -0.692 0.000 0.986 346 V CB 1.019 32.281 31.823 -0.935 0.000 0.989 346 V HN 1.138 nan 8.190 nan 0.000 0.475 347 A N 4.162 126.767 122.820 -0.358 0.000 2.192 347 A HA 0.122 4.442 4.320 0.000 0.000 0.208 347 A C 1.365 178.877 177.584 -0.120 0.000 1.220 347 A CA 0.338 52.237 52.037 -0.229 0.000 0.900 347 A CB -0.050 18.843 19.000 -0.178 0.000 0.937 347 A HN 0.820 nan 8.150 nan 0.000 0.487 348 N N -0.260 118.372 118.700 -0.114 0.000 2.295 348 N HA 0.204 4.944 4.740 0.000 0.000 0.221 348 N C 0.010 175.533 175.510 0.022 0.000 1.129 348 N CA -0.031 52.994 53.050 -0.041 0.000 0.836 348 N CB -0.281 38.168 38.487 -0.063 0.000 1.040 348 N HN 0.374 nan 8.380 nan 0.000 0.494 349 M N 0.269 119.892 119.600 0.038 0.000 2.613 349 M HA 0.406 4.886 4.480 0.000 0.000 0.301 349 M C -0.639 175.768 176.300 0.177 0.000 1.205 349 M CA -0.958 54.418 55.300 0.127 0.000 0.950 349 M CB 2.140 34.829 32.600 0.149 0.000 1.585 349 M HN 0.069 nan 8.290 nan 0.000 0.490 350 L N 2.189 123.546 121.223 0.222 0.000 2.362 350 L HA 0.566 4.906 4.340 0.000 0.000 0.275 350 L C -1.638 175.420 176.870 0.313 0.000 0.998 350 L CA -0.960 54.029 54.840 0.248 0.000 0.820 350 L CB 1.686 43.855 42.059 0.183 0.000 1.270 350 L HN 0.599 nan 8.230 nan 0.000 0.415 351 L N 4.850 126.263 121.223 0.316 0.000 2.264 351 L HA 0.465 4.805 4.340 0.000 0.000 0.289 351 L C -0.370 176.641 176.870 0.234 0.000 1.044 351 L CA 0.300 55.266 54.840 0.209 0.000 0.807 351 L CB 1.092 43.223 42.059 0.120 0.000 1.192 351 L HN 0.612 nan 8.230 nan 0.000 0.425 352 E N 4.726 125.037 120.200 0.186 0.000 2.175 352 E HA 0.494 4.844 4.350 0.000 0.000 0.278 352 E C -1.786 174.838 176.600 0.040 0.000 0.969 352 E CA -0.380 56.112 56.400 0.155 0.000 0.796 352 E CB 1.869 31.735 29.700 0.278 0.000 1.104 352 E HN 0.511 nan 8.360 nan 0.000 0.395 353 V N 3.293 123.196 119.914 -0.018 0.000 2.737 353 V HA 0.448 4.568 4.120 0.000 0.000 0.298 353 V C 0.240 176.205 176.094 -0.215 0.000 1.163 353 V CA 0.478 62.660 62.300 -0.197 0.000 0.925 353 V CB 1.153 32.761 31.823 -0.359 0.000 1.037 353 V HN 0.868 nan 8.190 nan 0.000 0.433 354 G N 4.417 113.151 108.800 -0.110 0.000 2.341 354 G HA2 0.068 4.028 3.960 0.000 0.000 0.292 354 G HA3 0.068 4.028 3.960 0.000 0.000 0.292 354 G C 1.663 176.723 174.900 0.266 0.000 1.021 354 G CA 1.448 46.657 45.100 0.181 0.000 0.905 354 G HN 2.740 nan 8.290 nan 0.000 0.508 355 G N -1.942 106.947 108.800 0.147 0.000 2.241 355 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 355 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 355 G C 0.611 175.538 174.900 0.045 0.000 0.998 355 G CA 0.519 45.709 45.100 0.150 0.000 0.621 355 G HN 1.272 nan 8.290 nan 0.000 0.519 356 L N 0.649 121.860 121.223 -0.020 0.000 2.453 356 L HA 0.613 4.953 4.340 0.000 0.000 0.261 356 L C 0.448 177.213 176.870 -0.173 0.000 1.179 356 L CA -0.158 54.574 54.840 -0.180 0.000 0.813 356 L CB 0.801 42.661 42.059 -0.333 0.000 1.110 356 L HN 0.223 nan 8.230 nan 0.000 0.466 357 E N 1.537 121.550 120.200 -0.311 0.000 2.246 357 E HA 0.370 4.720 4.350 0.000 0.000 0.266 357 E C -1.615 174.780 176.600 -0.342 0.000 0.880 357 E CA -0.401 55.885 56.400 -0.189 0.000 0.762 357 E CB 1.885 31.513 29.700 -0.120 0.000 1.180 357 E HN 0.243 nan 8.360 nan 0.000 0.416 358 F N 3.406 123.356 119.950 0.000 0.000 2.311 358 F HA 0.306 4.833 4.527 -0.000 0.000 0.371 358 F C -1.798 174.051 175.800 0.083 0.000 1.083 358 F CA -2.169 55.849 58.000 0.031 0.000 1.113 358 F CB 1.328 40.337 39.000 0.015 0.000 1.349 358 F HN 0.356 nan 8.300 nan 0.000 0.470 359 P HA -0.060 nan 4.420 nan 0.000 0.226 359 P C -0.106 177.321 177.300 0.211 0.000 1.153 359 P CA 0.733 63.935 63.100 0.172 0.000 0.777 359 P CB 0.453 32.232 31.700 0.132 0.000 0.794 360 A N 0.049 123.042 122.820 0.290 0.000 2.363 360 A HA 0.562 4.882 4.320 0.000 0.000 0.296 360 A C -0.300 177.527 177.584 0.405 0.000 1.237 360 A CA -0.437 51.799 52.037 0.333 0.000 0.773 360 A CB 0.266 19.473 19.000 0.345 0.000 1.153 360 A HN 0.273 nan 8.150 nan 0.000 0.473 361 C N 0.950 120.422 119.300 0.287 0.000 3.079 361 C HA 0.458 4.918 4.460 0.000 0.000 0.246 361 C C -2.902 172.170 174.990 0.135 0.000 1.025 361 C CA -1.419 57.714 59.018 0.191 0.000 1.081 361 C CB -0.331 27.504 27.740 0.157 0.000 1.757 361 C HN 0.583 nan 8.230 nan 0.000 0.646 362 P HA 0.432 nan 4.420 nan 0.000 0.271 362 P C -0.570 176.699 177.300 -0.052 0.000 1.216 362 P CA 0.751 63.777 63.100 -0.123 0.000 0.776 362 P CB 0.785 32.394 31.700 -0.152 0.000 0.881 363 F N 0.135 119.977 119.950 -0.179 0.000 2.650 363 F HA 0.696 5.223 4.527 -0.000 0.000 0.320 363 F C -0.728 174.973 175.800 -0.164 0.000 1.091 363 F CA -1.136 56.772 58.000 -0.155 0.000 0.962 363 F CB 1.571 40.325 39.000 -0.410 0.000 1.363 363 F HN 0.380 nan 8.300 nan 0.000 0.482 364 N N -0.459 118.333 118.700 0.153 0.000 2.610 364 N HA 0.735 5.475 4.740 0.000 0.000 0.264 364 N C -1.225 174.262 175.510 -0.039 0.000 1.348 364 N CA -0.381 52.690 53.050 0.035 0.000 0.819 364 N CB 1.945 40.506 38.487 0.124 0.000 1.521 364 N HN 1.113 nan 8.380 nan 0.000 0.497 365 G N -0.962 107.787 108.800 -0.085 0.000 3.137 365 G HA2 0.684 4.644 3.960 0.000 0.000 0.196 365 G HA3 0.684 4.644 3.960 0.000 0.000 0.196 365 G C -2.000 172.885 174.900 -0.026 0.000 1.135 365 G CA -0.590 44.378 45.100 -0.221 0.000 0.803 365 G HN 0.731 nan 8.290 nan 0.000 0.619 366 W N -1.618 119.671 121.300 -0.019 0.000 3.062 366 W HA 0.810 5.470 4.660 -0.000 0.000 0.336 366 W C -1.535 174.943 176.519 -0.068 0.000 1.224 366 W CA -2.203 55.131 57.345 -0.019 0.000 1.159 366 W CB 0.262 29.771 29.460 0.081 0.000 1.454 366 W HN 0.480 nan 8.180 nan 0.000 0.569 367 Y N 2.119 122.645 120.300 0.376 0.000 2.385 367 Y HA 0.068 4.619 4.550 -0.000 0.000 0.346 367 Y C 1.822 177.806 175.900 0.141 0.000 1.270 367 Y CA -0.051 58.142 58.100 0.155 0.000 1.472 367 Y CB 0.612 39.054 38.460 -0.031 0.000 1.354 367 Y HN 0.291 nan 8.280 nan 0.000 0.611 368 M N 0.240 119.989 119.600 0.248 0.000 2.429 368 M HA 0.133 4.613 4.480 0.000 0.000 0.265 368 M C 1.701 178.017 176.300 0.028 0.000 1.120 368 M CA 1.398 56.777 55.300 0.131 0.000 1.173 368 M CB -0.674 31.980 32.600 0.090 0.000 1.343 368 M HN 1.024 nan 8.290 nan 0.000 0.464 369 G N 0.220 108.982 108.800 -0.064 0.000 2.491 369 G HA2 -0.259 3.701 3.960 0.000 0.000 0.203 369 G HA3 -0.259 3.701 3.960 0.000 0.000 0.203 369 G C 0.976 175.791 174.900 -0.142 0.000 1.052 369 G CA 0.751 45.746 45.100 -0.175 0.000 0.675 369 G HN 0.408 nan 8.290 nan 0.000 0.504 370 T N -0.035 114.480 114.554 -0.065 0.000 3.085 370 T HA 0.225 4.575 4.350 0.000 0.000 0.263 370 T C 1.736 176.399 174.700 -0.062 0.000 1.127 370 T CA 1.917 63.989 62.100 -0.048 0.000 1.103 370 T CB 0.184 69.053 68.868 0.002 0.000 0.921 370 T HN 0.662 nan 8.240 nan 0.000 0.510 371 E N 1.689 121.846 120.200 -0.073 0.000 2.413 371 E HA 0.089 4.439 4.350 0.000 0.000 0.203 371 E C 0.850 177.338 176.600 -0.187 0.000 0.957 371 E CA -0.240 56.119 56.400 -0.068 0.000 0.950 371 E CB -0.559 29.157 29.700 0.027 0.000 0.957 371 E HN 0.595 nan 8.360 nan 0.000 0.497 372 I N 3.468 123.823 120.570 -0.359 0.000 3.579 372 I HA -0.122 4.048 4.170 0.000 0.000 0.297 372 I C 0.818 176.487 176.117 -0.746 0.000 1.205 372 I CA 0.919 61.781 61.300 -0.729 0.000 1.575 372 I CB -0.650 36.791 38.000 -0.931 0.000 1.575 372 I HN 0.062 nan 8.210 nan 0.000 0.709 373 G N 5.491 113.930 108.800 -0.603 0.000 2.327 373 G HA2 0.341 4.301 3.960 0.000 0.000 0.278 373 G HA3 0.341 4.301 3.960 0.000 0.000 0.278 373 G C 0.812 175.416 174.900 -0.494 0.000 1.145 373 G CA 0.220 45.057 45.100 -0.438 0.000 1.097 373 G HN 0.725 nan 8.290 nan 0.000 0.430 374 V N -0.168 119.553 119.914 -0.321 0.000 3.142 374 V HA 0.084 4.204 4.120 0.000 0.000 0.250 374 V C 1.610 177.643 176.094 -0.102 0.000 1.774 374 V CA -0.137 62.098 62.300 -0.108 0.000 1.003 374 V CB -0.602 31.220 31.823 -0.003 0.000 0.935 374 V HN 0.556 nan 8.190 nan 0.000 0.371 375 R N 3.088 123.461 120.500 -0.211 0.000 2.369 375 R HA 0.044 4.384 4.340 0.000 0.000 0.200 375 R C 0.161 176.212 176.300 -0.415 0.000 1.046 375 R CA 0.780 56.718 56.100 -0.270 0.000 1.057 375 R CB -0.789 29.320 30.300 -0.319 0.000 0.888 375 R HN 0.839 nan 8.270 nan 0.000 0.474 376 D N 1.940 122.215 120.400 -0.208 0.000 2.552 376 D HA -0.163 4.477 4.640 0.000 0.000 0.274 376 D C -0.246 176.125 176.300 0.118 0.000 1.406 376 D CA -0.053 53.935 54.000 -0.020 0.000 1.311 376 D CB -0.458 40.380 40.800 0.064 0.000 1.146 376 D HN 0.146 nan 8.370 nan 0.000 0.541 377 F N 0.609 120.571 119.950 0.020 0.000 2.461 377 F HA 0.088 4.615 4.527 0.000 0.000 0.387 377 F C 1.077 176.899 175.800 0.037 0.000 1.144 377 F CA -1.719 56.294 58.000 0.021 0.000 1.365 377 F CB -1.820 37.178 39.000 -0.003 0.000 1.768 377 F HN 0.259 nan 8.300 nan 0.000 0.672 378 C N 0.194 119.641 119.300 0.245 0.000 3.814 378 C HA 0.119 4.579 4.460 0.000 0.000 0.247 378 C C 1.807 176.885 174.990 0.146 0.000 1.881 378 C CA 0.969 60.091 59.018 0.174 0.000 1.457 378 C CB -0.182 27.647 27.740 0.148 0.000 1.670 378 C HN 0.658 nan 8.230 nan 0.000 0.727 379 D N -0.926 119.558 120.400 0.141 0.000 3.168 379 D HA 0.100 4.740 4.640 0.000 0.000 0.219 379 D C 1.269 177.645 176.300 0.127 0.000 1.310 379 D CA 1.013 55.085 54.000 0.119 0.000 1.348 379 D CB -0.791 40.064 40.800 0.092 0.000 0.925 379 D HN 0.296 nan 8.370 nan 0.000 0.185 380 T N -2.024 112.590 114.554 0.100 0.000 3.001 380 T HA 0.081 4.431 4.350 0.000 0.000 0.251 380 T C 1.263 176.036 174.700 0.122 0.000 1.040 380 T CA 0.151 62.304 62.100 0.090 0.000 0.985 380 T CB -0.048 68.842 68.868 0.037 0.000 1.011 380 T HN 0.048 nan 8.240 nan 0.000 0.509 381 Q N 0.742 120.614 119.800 0.120 0.000 2.049 381 Q HA 0.038 4.378 4.340 0.000 0.000 0.198 381 Q C 2.405 178.482 176.000 0.129 0.000 0.971 381 Q CA 0.810 56.681 55.803 0.113 0.000 0.833 381 Q CB -0.207 28.597 28.738 0.109 0.000 0.896 381 Q HN 0.434 nan 8.270 nan 0.000 0.434 382 R N 0.103 120.692 120.500 0.148 0.000 2.089 382 R HA -0.174 4.166 4.340 0.000 0.000 0.222 382 R C 2.106 178.513 176.300 0.177 0.000 1.151 382 R CA 1.298 57.483 56.100 0.142 0.000 0.908 382 R CB -0.984 29.411 30.300 0.158 0.000 0.813 382 R HN 0.168 nan 8.270 nan 0.000 0.440 383 Y N 1.660 122.017 120.300 0.096 0.000 2.150 383 Y HA -0.409 4.142 4.550 0.000 0.000 0.264 383 Y C 2.160 178.140 175.900 0.133 0.000 1.278 383 Y CA 2.847 61.020 58.100 0.122 0.000 1.089 383 Y CB -0.729 37.794 38.460 0.106 0.000 0.903 383 Y HN 0.436 nan 8.280 nan 0.000 0.513 384 N N -0.458 118.427 118.700 0.309 0.000 2.058 384 N HA -0.205 4.535 4.740 0.000 0.000 0.191 384 N C 1.798 177.377 175.510 0.116 0.000 1.037 384 N CA 1.975 55.144 53.050 0.199 0.000 0.848 384 N CB -0.328 38.242 38.487 0.139 0.000 1.021 384 N HN 0.344 nan 8.380 nan 0.000 0.422 385 I N 0.506 121.133 120.570 0.096 0.000 2.286 385 I HA -0.219 3.951 4.170 0.000 0.000 0.248 385 I C 1.716 177.869 176.117 0.060 0.000 1.115 385 I CA 0.610 61.946 61.300 0.060 0.000 1.392 385 I CB -0.213 37.825 38.000 0.064 0.000 1.065 385 I HN 0.236 nan 8.210 nan 0.000 0.418 386 L N 0.877 122.153 121.223 0.088 0.000 2.083 386 L HA -0.203 4.136 4.340 0.000 0.000 0.209 386 L C 2.610 179.582 176.870 0.169 0.000 1.083 386 L CA 2.072 56.990 54.840 0.130 0.000 0.752 386 L CB -1.149 40.973 42.059 0.104 0.000 0.899 386 L HN 0.414 nan 8.230 nan 0.000 0.433 387 E N -0.077 120.172 120.200 0.083 0.000 2.072 387 E HA -0.203 4.147 4.350 0.000 0.000 0.190 387 E C 1.961 178.464 176.600 -0.162 0.000 0.982 387 E CA 1.079 57.411 56.400 -0.113 0.000 0.803 387 E CB -0.323 29.358 29.700 -0.032 0.000 0.755 387 E HN 0.231 nan 8.360 nan 0.000 0.453 388 E N 0.433 120.584 120.200 -0.081 0.000 2.171 388 E HA -0.168 4.182 4.350 0.000 0.000 0.197 388 E C 2.076 178.592 176.600 -0.140 0.000 0.997 388 E CA 1.524 57.855 56.400 -0.116 0.000 0.810 388 E CB -0.005 29.651 29.700 -0.073 0.000 0.738 388 E HN 0.305 nan 8.360 nan 0.000 0.467 389 V N 0.427 120.303 119.914 -0.062 0.000 2.255 389 V HA -0.233 3.887 4.120 0.000 0.000 0.247 389 V C 2.510 178.553 176.094 -0.084 0.000 1.051 389 V CA 1.906 64.210 62.300 0.006 0.000 1.018 389 V CB -1.283 30.583 31.823 0.071 0.000 0.641 389 V HN 0.368 nan 8.190 nan 0.000 0.445 390 G N 0.410 109.104 108.800 -0.177 0.000 2.631 390 G HA2 -0.369 3.591 3.960 0.000 0.000 0.221 390 G HA3 -0.369 3.591 3.960 0.000 0.000 0.221 390 G C 1.595 176.323 174.900 -0.287 0.000 1.095 390 G CA 1.078 46.007 45.100 -0.286 0.000 0.727 390 G HN 0.583 nan 8.290 nan 0.000 0.587 391 R N 1.172 121.475 120.500 -0.329 0.000 2.170 391 R HA -0.140 4.200 4.340 0.000 0.000 0.242 391 R C 1.901 177.930 176.300 -0.452 0.000 1.145 391 R CA 1.287 57.115 56.100 -0.454 0.000 0.984 391 R CB -0.252 29.627 30.300 -0.701 0.000 0.869 391 R HN 0.586 nan 8.270 nan 0.000 0.455 392 R N -0.627 119.706 120.500 -0.277 0.000 2.650 392 R HA 0.085 4.425 4.340 0.000 0.000 0.232 392 R C 1.280 177.582 176.300 0.003 0.000 1.247 392 R CA -0.304 55.795 56.100 -0.003 0.000 1.061 392 R CB -0.109 30.250 30.300 0.099 0.000 1.279 392 R HN -0.163 nan 8.270 nan 0.000 0.549 393 M N -0.183 119.478 119.600 0.101 0.000 2.192 393 M HA -0.160 4.320 4.480 0.000 0.000 0.245 393 M C 1.163 177.489 176.300 0.044 0.000 1.093 393 M CA 2.272 57.633 55.300 0.103 0.000 1.058 393 M CB -1.206 31.489 32.600 0.158 0.000 1.346 393 M HN 0.864 nan 8.290 nan 0.000 0.394 394 G N -1.252 107.554 108.800 0.010 0.000 4.873 394 G HA2 0.401 4.361 3.960 0.000 0.000 0.314 394 G HA3 0.401 4.361 3.960 0.000 0.000 0.314 394 G C 0.435 175.273 174.900 -0.103 0.000 1.426 394 G CA -0.396 44.700 45.100 -0.007 0.000 1.136 394 G HN 0.356 nan 8.290 nan 0.000 0.589 395 L N 0.123 121.272 121.223 -0.122 0.000 2.661 395 L HA 0.033 4.373 4.340 0.000 0.000 0.236 395 L C 1.169 177.871 176.870 -0.281 0.000 1.176 395 L CA 0.827 55.547 54.840 -0.200 0.000 0.836 395 L CB -0.168 41.802 42.059 -0.149 0.000 0.960 395 L HN 0.277 nan 8.230 nan 0.000 0.455 396 E N -0.043 119.968 120.200 -0.315 0.000 2.148 396 E HA 0.018 4.368 4.350 0.000 0.000 0.308 396 E C 1.061 177.175 176.600 -0.809 0.000 1.278 396 E CA 0.576 56.671 56.400 -0.509 0.000 1.368 396 E CB -0.279 29.210 29.700 -0.352 0.000 1.229 396 E HN 0.432 nan 8.360 nan 0.000 0.494 397 T N -2.515 111.544 114.554 -0.825 0.000 3.235 397 T HA -0.006 4.344 4.350 0.000 0.000 0.251 397 T C 1.251 175.747 174.700 -0.340 0.000 1.060 397 T CA -0.143 61.341 62.100 -1.027 0.000 0.949 397 T CB -0.354 67.847 68.868 -1.112 0.000 1.020 397 T HN 0.462 nan 8.240 nan 0.000 0.564 398 H N -0.552 118.463 119.070 -0.091 0.000 2.562 398 H HA 0.253 4.809 4.556 -0.000 0.000 0.267 398 H C -0.156 175.240 175.328 0.114 0.000 0.959 398 H CA 0.012 56.072 56.048 0.021 0.000 1.204 398 H CB 0.162 29.919 29.762 -0.008 0.000 1.430 398 H HN 0.256 nan 8.280 nan 0.000 0.545 399 T N 1.686 116.304 114.554 0.107 0.000 2.896 399 T HA 0.451 4.801 4.350 0.000 0.000 0.297 399 T C -0.193 174.669 174.700 0.269 0.000 1.108 399 T CA -0.836 61.398 62.100 0.224 0.000 1.004 399 T CB 2.497 71.508 68.868 0.237 0.000 1.159 399 T HN 0.136 nan 8.240 nan 0.000 0.499 400 L N 1.910 123.241 121.223 0.180 0.000 2.494 400 L HA 0.671 5.011 4.340 0.000 0.000 0.251 400 L C 0.764 177.672 176.870 0.065 0.000 1.119 400 L CA -0.585 54.308 54.840 0.088 0.000 1.026 400 L CB -0.060 42.027 42.059 0.046 0.000 1.370 400 L HN 0.876 nan 8.230 nan 0.000 0.426 401 A N 0.644 123.512 122.820 0.080 0.000 2.167 401 A HA 0.189 4.509 4.320 0.000 0.000 0.184 401 A C 0.677 178.298 177.584 0.061 0.000 1.675 401 A CA 0.105 52.180 52.037 0.064 0.000 1.215 401 A CB 0.553 19.603 19.000 0.082 0.000 1.427 401 A HN 0.453 nan 8.150 nan 0.000 0.457 402 S N 0.862 116.623 115.700 0.102 0.000 2.498 402 S HA 0.643 5.113 4.470 0.000 0.000 0.324 402 S C -0.227 174.421 174.600 0.080 0.000 1.071 402 S CA -0.412 57.865 58.200 0.127 0.000 1.113 402 S CB 0.716 64.028 63.200 0.185 0.000 0.976 402 S HN 0.262 nan 8.310 nan 0.000 0.462 403 L N 4.547 125.760 121.223 -0.016 0.000 2.511 403 L HA 0.132 4.472 4.340 0.000 0.000 0.239 403 L C 1.540 178.349 176.870 -0.101 0.000 1.400 403 L CA -0.576 54.172 54.840 -0.153 0.000 1.226 403 L CB -0.652 41.346 42.059 -0.102 0.000 1.475 403 L HN 0.887 nan 8.230 nan 0.000 0.428 404 W N 1.261 122.536 121.300 -0.042 0.000 2.392 404 W HA -0.195 4.465 4.660 -0.000 0.000 0.279 404 W C 1.651 178.145 176.519 -0.042 0.000 1.225 404 W CA 0.710 58.026 57.345 -0.047 0.000 1.233 404 W CB -0.647 28.767 29.460 -0.077 0.000 1.122 404 W HN 0.509 nan 8.180 nan 0.000 0.561 405 K N 1.216 121.425 120.400 -0.317 0.000 2.063 405 K HA -0.216 4.104 4.320 0.000 0.000 0.208 405 K C 1.265 177.840 176.600 -0.040 0.000 1.048 405 K CA 2.120 58.262 56.287 -0.242 0.000 0.928 405 K CB -0.751 31.453 32.500 -0.493 0.000 0.713 405 K HN -0.083 nan 8.250 nan 0.000 0.442 406 D N 0.667 121.042 120.400 -0.040 0.000 2.117 406 D HA -0.093 4.547 4.640 0.000 0.000 0.197 406 D C 2.058 178.391 176.300 0.055 0.000 0.987 406 D CA 0.944 54.955 54.000 0.019 0.000 0.829 406 D CB -0.030 40.775 40.800 0.009 0.000 0.961 406 D HN 0.180 nan 8.370 nan 0.000 0.460 407 R N 0.295 120.842 120.500 0.078 0.000 2.073 407 R HA -0.035 4.305 4.340 0.000 0.000 0.234 407 R C 2.177 178.542 176.300 0.108 0.000 1.134 407 R CA 1.271 57.432 56.100 0.101 0.000 0.952 407 R CB -0.423 29.952 30.300 0.125 0.000 0.850 407 R HN 0.190 nan 8.270 nan 0.000 0.433 408 A N 0.460 123.357 122.820 0.128 0.000 1.877 408 A HA -0.113 4.207 4.320 0.000 0.000 0.216 408 A C 2.393 180.038 177.584 0.101 0.000 1.186 408 A CA 1.474 53.588 52.037 0.129 0.000 0.620 408 A CB -0.617 18.485 19.000 0.169 0.000 0.822 408 A HN 0.134 nan 8.150 nan 0.000 0.443 409 V N -0.142 119.809 119.914 0.061 0.000 2.255 409 V HA -0.260 3.860 4.120 0.000 0.000 0.247 409 V C 2.743 178.852 176.094 0.025 0.000 1.051 409 V CA 2.558 64.863 62.300 0.008 0.000 1.018 409 V CB -1.440 30.371 31.823 -0.020 0.000 0.641 409 V HN 0.605 nan 8.190 nan 0.000 0.445 410 T N -0.720 113.864 114.554 0.050 0.000 2.759 410 T HA -0.236 4.114 4.350 0.000 0.000 0.269 410 T C 1.907 176.652 174.700 0.076 0.000 1.042 410 T CA 1.791 63.924 62.100 0.054 0.000 1.140 410 T CB -0.245 68.661 68.868 0.062 0.000 0.864 410 T HN 0.399 nan 8.240 nan 0.000 0.455 411 E N 0.472 120.740 120.200 0.113 0.000 2.152 411 E HA 0.093 4.443 4.350 0.000 0.000 0.192 411 E C 2.020 178.715 176.600 0.158 0.000 0.983 411 E CA 0.438 56.942 56.400 0.173 0.000 0.818 411 E CB -0.321 29.479 29.700 0.167 0.000 0.758 411 E HN 0.506 nan 8.360 nan 0.000 0.467 412 I N 0.950 121.606 120.570 0.143 0.000 2.252 412 I HA -0.267 3.903 4.170 0.000 0.000 0.245 412 I C 1.741 177.879 176.117 0.035 0.000 1.102 412 I CA 0.780 62.173 61.300 0.156 0.000 1.385 412 I CB -0.283 37.817 38.000 0.166 0.000 1.064 412 I HN 0.134 nan 8.210 nan 0.000 0.414 413 N N 0.596 119.298 118.700 0.002 0.000 2.149 413 N HA -0.136 4.604 4.740 0.000 0.000 0.188 413 N C 1.941 177.426 175.510 -0.041 0.000 1.019 413 N CA 1.233 54.259 53.050 -0.040 0.000 0.857 413 N CB -0.272 38.192 38.487 -0.038 0.000 0.997 413 N HN 0.212 nan 8.380 nan 0.000 0.426 414 V N 1.753 121.652 119.914 -0.025 0.000 2.307 414 V HA -0.174 3.946 4.120 0.000 0.000 0.245 414 V C 2.536 178.533 176.094 -0.163 0.000 1.045 414 V CA 1.774 64.028 62.300 -0.077 0.000 1.024 414 V CB -0.903 30.897 31.823 -0.038 0.000 0.651 414 V HN 0.275 nan 8.190 nan 0.000 0.449 415 A N -0.317 122.381 122.820 -0.203 0.000 1.933 415 A HA -0.144 4.176 4.320 0.000 0.000 0.218 415 A C 2.395 179.913 177.584 -0.108 0.000 1.175 415 A CA 2.046 53.865 52.037 -0.363 0.000 0.628 415 A CB -0.632 17.771 19.000 -0.995 0.000 0.814 415 A HN 0.321 nan 8.150 nan 0.000 0.444 416 V N -0.301 119.591 119.914 -0.036 0.000 2.223 416 V HA -0.243 3.877 4.120 0.000 0.000 0.244 416 V C 2.470 178.631 176.094 0.112 0.000 1.045 416 V CA 2.015 64.356 62.300 0.067 0.000 1.000 416 V CB -0.873 30.936 31.823 -0.022 0.000 0.635 416 V HN 0.600 nan 8.190 nan 0.000 0.445 417 L N 0.008 121.235 121.223 0.006 0.000 2.021 417 L HA -0.281 4.059 4.340 0.000 0.000 0.215 417 L C 2.500 179.413 176.870 0.072 0.000 1.074 417 L CA 2.845 57.689 54.840 0.007 0.000 0.760 417 L CB -0.886 41.159 42.059 -0.024 0.000 0.889 417 L HN 0.639 nan 8.230 nan 0.000 0.433 418 H N -1.347 117.688 119.070 -0.058 0.000 2.321 418 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 418 H C 2.200 177.515 175.328 -0.023 0.000 1.087 418 H CA 1.946 57.943 56.048 -0.085 0.000 1.319 418 H CB -0.204 29.432 29.762 -0.209 0.000 1.379 418 H HN 0.408 nan 8.280 nan 0.000 0.501 419 S N -0.271 115.410 115.700 -0.032 0.000 2.370 419 S HA -0.142 4.328 4.470 0.000 0.000 0.226 419 S C 1.883 176.446 174.600 -0.061 0.000 1.033 419 S CA 1.369 59.533 58.200 -0.061 0.000 1.011 419 S CB -0.495 62.747 63.200 0.070 0.000 0.852 419 S HN 0.331 nan 8.310 nan 0.000 0.457 420 F N 1.864 121.760 119.950 -0.090 0.000 2.075 420 F HA -0.114 4.413 4.527 -0.000 0.000 0.297 420 F C 2.725 178.472 175.800 -0.088 0.000 1.113 420 F CA 1.335 59.302 58.000 -0.054 0.000 1.218 420 F CB -0.662 38.330 39.000 -0.012 0.000 0.984 420 F HN 0.195 nan 8.300 nan 0.000 0.472 421 Q N -0.236 119.613 119.800 0.081 0.000 2.170 421 Q HA -0.176 4.164 4.340 0.000 0.000 0.203 421 Q C 2.015 177.957 176.000 -0.096 0.000 0.976 421 Q CA 1.105 56.901 55.803 -0.013 0.000 0.858 421 Q CB -0.084 28.641 28.738 -0.022 0.000 0.907 421 Q HN 0.201 nan 8.270 nan 0.000 0.433 422 K N 0.631 120.909 120.400 -0.203 0.000 2.167 422 K HA -0.052 4.268 4.320 0.000 0.000 0.203 422 K C 1.488 178.000 176.600 -0.147 0.000 1.052 422 K CA 0.969 57.124 56.287 -0.221 0.000 0.956 422 K CB 0.094 32.357 32.500 -0.395 0.000 0.735 422 K HN 0.331 nan 8.250 nan 0.000 0.451 423 Q N 0.616 120.328 119.800 -0.147 0.000 2.322 423 Q HA 0.100 4.440 4.340 0.000 0.000 0.203 423 Q C -0.765 175.172 176.000 -0.104 0.000 0.923 423 Q CA -0.247 55.480 55.803 -0.126 0.000 0.949 423 Q CB -0.250 28.391 28.738 -0.161 0.000 1.039 423 Q HN 0.333 nan 8.270 nan 0.000 0.496 424 N N -0.223 118.429 118.700 -0.081 0.000 2.714 424 N HA -0.159 4.581 4.740 0.000 0.000 0.252 424 N C -1.370 174.111 175.510 -0.049 0.000 1.014 424 N CA -0.009 53.007 53.050 -0.057 0.000 0.735 424 N CB -0.872 37.582 38.487 -0.055 0.000 0.924 424 N HN -0.006 nan 8.380 nan 0.000 0.540 425 V N 0.989 120.884 119.914 -0.031 0.000 2.347 425 V HA 0.215 4.335 4.120 0.000 0.000 0.280 425 V C 0.803 176.987 176.094 0.150 0.000 1.021 425 V CA -0.646 61.663 62.300 0.014 0.000 0.847 425 V CB 1.605 33.346 31.823 -0.136 0.000 0.990 425 V HN 0.214 nan 8.190 nan 0.000 0.444 426 T N 6.615 121.180 114.554 0.018 0.000 2.891 426 T HA 0.231 4.581 4.350 0.000 0.000 0.296 426 T C -0.209 174.470 174.700 -0.035 0.000 1.025 426 T CA 0.898 62.899 62.100 -0.165 0.000 1.149 426 T CB 0.148 68.715 68.868 -0.501 0.000 1.007 426 T HN 0.539 nan 8.240 nan 0.000 0.528 427 I N 2.752 123.249 120.570 -0.122 0.000 2.722 427 I HA 0.361 4.531 4.170 0.000 0.000 0.295 427 I C -0.460 175.688 176.117 0.052 0.000 1.161 427 I CA -1.261 60.059 61.300 0.033 0.000 1.032 427 I CB 2.063 40.047 38.000 -0.028 0.000 1.244 427 I HN 0.537 nan 8.210 nan 0.000 0.421 428 M N 6.485 126.269 119.600 0.307 0.000 3.442 428 M HA 0.140 4.620 4.480 0.000 0.000 0.232 428 M C -0.476 175.911 176.300 0.145 0.000 1.508 428 M CA 0.011 55.511 55.300 0.333 0.000 1.647 428 M CB -1.251 31.595 32.600 0.411 0.000 1.126 428 M HN 0.488 nan 8.290 nan 0.000 0.557 429 D N -1.290 119.174 120.400 0.107 0.000 2.478 429 D HA 0.138 4.778 4.640 0.000 0.000 0.269 429 D C 0.760 177.128 176.300 0.113 0.000 1.232 429 D CA -0.152 53.920 54.000 0.119 0.000 1.059 429 D CB 0.378 41.254 40.800 0.128 0.000 1.104 429 D HN 0.442 nan 8.370 nan 0.000 0.566 430 H N -2.333 116.785 119.070 0.080 0.000 2.352 430 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 430 H C 1.604 177.002 175.328 0.116 0.000 1.097 430 H CA 2.129 58.227 56.048 0.084 0.000 1.311 430 H CB -0.304 29.500 29.762 0.070 0.000 1.377 430 H HN 0.578 nan 8.280 nan 0.000 0.504 431 H N -0.187 118.971 119.070 0.147 0.000 2.357 431 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 431 H C 1.946 177.317 175.328 0.072 0.000 1.082 431 H CA 2.015 58.117 56.048 0.089 0.000 1.342 431 H CB -0.255 29.540 29.762 0.055 0.000 1.389 431 H HN 0.251 nan 8.280 nan 0.000 0.511 432 T N 0.383 114.938 114.554 0.002 0.000 2.684 432 T HA -0.172 4.178 4.350 0.000 0.000 0.267 432 T C 2.265 176.990 174.700 0.042 0.000 1.036 432 T CA 1.530 63.604 62.100 -0.044 0.000 1.148 432 T CB -0.814 68.057 68.868 0.004 0.000 0.863 432 T HN 0.527 nan 8.240 nan 0.000 0.436 433 A N 2.076 124.943 122.820 0.077 0.000 1.892 433 A HA -0.171 4.149 4.320 0.000 0.000 0.218 433 A C 2.631 180.263 177.584 0.080 0.000 1.188 433 A CA 2.568 54.651 52.037 0.078 0.000 0.631 433 A CB -1.057 17.934 19.000 -0.015 0.000 0.822 433 A HN 0.636 nan 8.150 nan 0.000 0.447 434 S N -0.602 115.128 115.700 0.050 0.000 2.355 434 S HA -0.185 4.285 4.470 0.000 0.000 0.222 434 S C 1.929 176.564 174.600 0.058 0.000 1.031 434 S CA 1.341 59.596 58.200 0.092 0.000 0.993 434 S CB -0.547 62.704 63.200 0.085 0.000 0.859 434 S HN 0.658 nan 8.310 nan 0.000 0.453 435 E N 1.548 121.689 120.200 -0.099 0.000 2.077 435 E HA -0.177 4.173 4.350 0.000 0.000 0.193 435 E C 2.216 178.808 176.600 -0.015 0.000 0.989 435 E CA 1.559 57.880 56.400 -0.131 0.000 0.800 435 E CB -0.250 29.255 29.700 -0.325 0.000 0.746 435 E HN 0.793 nan 8.360 nan 0.000 0.452 436 S N -0.034 115.704 115.700 0.063 0.000 2.402 436 S HA -0.157 4.313 4.470 0.000 0.000 0.229 436 S C 1.873 176.572 174.600 0.166 0.000 1.021 436 S CA 0.750 59.045 58.200 0.158 0.000 0.974 436 S CB -0.525 62.871 63.200 0.326 0.000 0.800 436 S HN 0.376 nan 8.310 nan 0.000 0.484 437 F N 2.435 122.390 119.950 0.008 0.000 2.206 437 F HA 0.155 4.682 4.527 0.000 0.000 0.298 437 F C 2.178 177.983 175.800 0.008 0.000 1.090 437 F CA 0.858 58.857 58.000 -0.001 0.000 1.323 437 F CB -0.446 38.543 39.000 -0.019 0.000 1.028 437 F HN 0.070 nan 8.300 nan 0.000 0.492 438 M N 0.270 119.783 119.600 -0.145 0.000 2.117 438 M HA -0.174 4.306 4.480 0.000 0.000 0.262 438 M C 2.216 178.386 176.300 -0.217 0.000 1.065 438 M CA 1.541 56.696 55.300 -0.242 0.000 1.114 438 M CB -1.381 31.155 32.600 -0.106 0.000 1.361 438 M HN 0.069 nan 8.290 nan 0.000 0.408 439 K N -0.111 120.224 120.400 -0.108 0.000 2.103 439 K HA -0.221 4.099 4.320 0.000 0.000 0.207 439 K C 1.943 178.476 176.600 -0.112 0.000 1.048 439 K CA 1.764 58.004 56.287 -0.077 0.000 0.930 439 K CB -0.641 31.855 32.500 -0.006 0.000 0.716 439 K HN 0.436 nan 8.250 nan 0.000 0.444 440 H N -0.575 118.350 119.070 -0.241 0.000 2.428 440 H HA 0.102 4.658 4.556 0.000 0.000 0.296 440 H C 1.587 176.667 175.328 -0.413 0.000 1.062 440 H CA 1.982 57.828 56.048 -0.335 0.000 1.350 440 H CB 0.055 29.602 29.762 -0.359 0.000 1.403 440 H HN 0.200 nan 8.280 nan 0.000 0.533 441 M N -0.409 118.807 119.600 -0.640 0.000 2.288 441 M HA -0.092 4.388 4.480 0.000 0.000 0.266 441 M C 2.111 178.174 176.300 -0.395 0.000 1.072 441 M CA 1.067 55.995 55.300 -0.619 0.000 1.132 441 M CB 0.008 32.257 32.600 -0.584 0.000 1.386 441 M HN 0.377 nan 8.290 nan 0.000 0.432 442 Q N 0.547 120.170 119.800 -0.295 0.000 2.226 442 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 442 Q C 1.344 177.237 176.000 -0.178 0.000 0.975 442 Q CA 1.290 56.977 55.803 -0.193 0.000 0.866 442 Q CB -0.230 28.426 28.738 -0.137 0.000 0.915 442 Q HN 0.675 nan 8.270 nan 0.000 0.440 443 N N -0.105 118.462 118.700 -0.223 0.000 2.216 443 N HA -0.128 4.612 4.740 0.000 0.000 0.183 443 N C 1.423 176.827 175.510 -0.177 0.000 1.017 443 N CA 0.613 53.556 53.050 -0.177 0.000 0.861 443 N CB 0.162 38.541 38.487 -0.180 0.000 0.986 443 N HN 0.147 nan 8.380 nan 0.000 0.428 444 E N 0.300 120.342 120.200 -0.264 0.000 2.158 444 E HA -0.159 4.191 4.350 0.000 0.000 0.191 444 E C 2.240 178.768 176.600 -0.122 0.000 0.982 444 E CA 1.027 57.312 56.400 -0.191 0.000 0.823 444 E CB -0.866 28.676 29.700 -0.263 0.000 0.766 444 E HN 0.655 nan 8.360 nan 0.000 0.468 445 Y N 1.071 121.287 120.300 -0.139 0.000 2.200 445 Y HA -0.067 4.483 4.550 0.000 0.000 0.290 445 Y C 2.747 178.605 175.900 -0.069 0.000 1.137 445 Y CA 2.303 60.345 58.100 -0.097 0.000 1.163 445 Y CB -1.369 37.027 38.460 -0.106 0.000 0.988 445 Y HN 0.303 nan 8.280 nan 0.000 0.518 446 R N 0.905 121.362 120.500 -0.072 0.000 2.285 446 R HA 0.240 4.580 4.340 0.000 0.000 0.213 446 R C 2.518 178.796 176.300 -0.037 0.000 1.068 446 R CA 1.488 57.557 56.100 -0.051 0.000 1.004 446 R CB -1.687 28.583 30.300 -0.051 0.000 0.873 446 R HN 1.173 nan 8.270 nan 0.000 0.467 447 A N 0.576 123.374 122.820 -0.036 0.000 2.019 447 A HA 0.210 4.530 4.320 0.000 0.000 0.219 447 A C 2.083 179.656 177.584 -0.018 0.000 1.164 447 A CA 1.231 53.257 52.037 -0.018 0.000 0.644 447 A CB -0.723 18.276 19.000 -0.002 0.000 0.805 447 A HN 0.853 nan 8.150 nan 0.000 0.449 459 V N 1.434 121.400 119.914 0.087 0.000 2.864 459 V HA 0.847 4.967 4.120 0.000 0.000 0.314 459 V C -2.498 173.646 176.094 0.083 0.000 1.073 459 V CA -1.473 60.901 62.300 0.124 0.000 0.956 459 V CB 1.554 33.487 31.823 0.183 0.000 1.023 459 V HN 0.735 nan 8.190 nan 0.000 0.435 460 P HA 0.366 nan 4.420 nan 0.000 0.276 460 P C -2.548 174.758 177.300 0.012 0.000 1.243 460 P CA -0.922 62.196 63.100 0.031 0.000 0.768 460 P CB 0.381 32.096 31.700 0.025 0.000 0.856 461 P HA -0.034 nan 4.420 nan 0.000 0.268 461 P C 1.115 178.398 177.300 -0.028 0.000 1.208 461 P CA -0.163 62.934 63.100 -0.005 0.000 0.777 461 P CB 0.902 32.599 31.700 -0.004 0.000 0.875 462 V N 1.653 121.545 119.914 -0.037 0.000 2.490 462 V HA -0.210 3.910 4.120 0.000 0.000 0.250 462 V C 2.580 178.645 176.094 -0.048 0.000 1.061 462 V CA 2.351 64.616 62.300 -0.058 0.000 1.064 462 V CB -1.315 30.475 31.823 -0.055 0.000 0.670 462 V HN 0.597 nan 8.190 nan 0.000 0.461 463 S N 1.143 116.821 115.700 -0.037 0.000 2.387 463 S HA -0.176 4.294 4.470 0.000 0.000 0.230 463 S C 2.020 176.607 174.600 -0.021 0.000 1.035 463 S CA 1.352 59.531 58.200 -0.036 0.000 1.014 463 S CB -0.725 62.454 63.200 -0.034 0.000 0.836 463 S HN 0.697 nan 8.310 nan 0.000 0.466 464 G N 0.354 109.146 108.800 -0.014 0.000 2.653 464 G HA2 -0.051 3.909 3.960 0.000 0.000 0.212 464 G HA3 -0.051 3.909 3.960 0.000 0.000 0.212 464 G C 1.153 176.062 174.900 0.016 0.000 1.138 464 G CA 0.684 45.786 45.100 0.004 0.000 0.782 464 G HN 0.516 nan 8.290 nan 0.000 0.535 465 S N -0.496 115.203 115.700 -0.002 0.000 2.512 465 S HA 0.286 4.756 4.470 0.000 0.000 0.216 465 S C 0.786 175.389 174.600 0.005 0.000 1.006 465 S CA -0.530 57.672 58.200 0.003 0.000 0.915 465 S CB 0.325 63.502 63.200 -0.039 0.000 0.824 465 S HN 0.276 nan 8.310 nan 0.000 0.497 466 I N 2.784 123.355 120.570 0.003 0.000 2.452 466 I HA 0.140 4.310 4.170 0.000 0.000 0.287 466 I C -0.194 175.971 176.117 0.080 0.000 1.079 466 I CA 0.350 61.664 61.300 0.022 0.000 1.387 466 I CB 0.825 38.824 38.000 -0.001 0.000 1.404 466 I HN -0.068 nan 8.210 nan 0.000 0.522 467 T N 7.950 122.563 114.554 0.098 0.000 2.792 467 T HA 0.353 4.703 4.350 0.000 0.000 0.280 467 T C -2.475 172.319 174.700 0.156 0.000 0.990 467 T CA -1.328 60.850 62.100 0.130 0.000 0.960 467 T CB 1.668 70.600 68.868 0.108 0.000 0.939 467 T HN 0.382 nan 8.240 nan 0.000 0.439 468 P HA 0.307 nan 4.420 nan 0.000 0.282 468 P C -0.973 176.352 177.300 0.042 0.000 1.274 468 P CA -0.312 62.834 63.100 0.077 0.000 0.770 468 P CB 0.711 32.500 31.700 0.148 0.000 0.867 469 V N 5.902 125.795 119.914 -0.035 0.000 2.409 469 V HA 0.259 4.379 4.120 0.000 0.000 0.291 469 V C -0.185 175.939 176.094 0.049 0.000 1.020 469 V CA -0.593 61.733 62.300 0.044 0.000 0.848 469 V CB 1.273 33.101 31.823 0.007 0.000 0.990 469 V HN 0.415 nan 8.190 nan 0.000 0.430 470 F N 5.948 125.897 119.950 -0.002 0.000 2.351 470 F HA 0.527 5.054 4.527 0.000 0.000 0.362 470 F C 0.241 176.085 175.800 0.075 0.000 1.131 470 F CA -0.187 57.814 58.000 0.002 0.000 1.187 470 F CB -0.021 38.975 39.000 -0.007 0.000 1.434 470 F HN 0.669 nan 8.300 nan 0.000 0.553 471 H N 3.102 122.002 119.070 -0.284 0.000 2.497 471 H HA 0.333 4.889 4.556 0.000 0.000 0.348 471 H C -0.318 174.756 175.328 -0.423 0.000 1.335 471 H CA -0.488 55.442 56.048 -0.197 0.000 1.395 471 H CB 0.808 30.482 29.762 -0.147 0.000 1.658 471 H HN 0.549 nan 8.280 nan 0.000 0.613 472 Q N 1.449 120.766 119.800 -0.804 0.000 2.520 472 Q HA -0.113 4.227 4.340 0.000 0.000 0.320 472 Q C -0.007 175.708 176.000 -0.474 0.000 1.104 472 Q CA 1.301 56.773 55.803 -0.551 0.000 1.062 472 Q CB -0.092 28.326 28.738 -0.534 0.000 1.005 472 Q HN 0.734 nan 8.270 nan 0.000 0.390 473 E N 0.091 120.011 120.200 -0.467 0.000 3.870 473 E HA -0.251 4.099 4.350 0.000 0.000 0.329 473 E C -0.351 176.003 176.600 -0.411 0.000 0.702 473 E CA 0.921 57.121 56.400 -0.333 0.000 1.174 473 E CB -0.286 29.319 29.700 -0.159 0.000 1.619 473 E HN 0.533 nan 8.360 nan 0.000 0.441 474 M N 0.609 119.837 119.600 -0.620 0.000 2.386 474 M HA 0.304 4.784 4.480 0.000 0.000 0.293 474 M C -0.903 175.122 176.300 -0.458 0.000 1.120 474 M CA -0.677 54.380 55.300 -0.406 0.000 0.909 474 M CB 1.951 34.416 32.600 -0.225 0.000 1.661 474 M HN -0.012 nan 8.290 nan 0.000 0.452 475 L N 4.906 125.980 121.223 -0.247 0.000 2.295 475 L HA 0.360 4.700 4.340 0.000 0.000 0.288 475 L C -0.660 176.002 176.870 -0.346 0.000 1.079 475 L CA 0.566 55.288 54.840 -0.197 0.000 0.830 475 L CB -0.287 41.738 42.059 -0.057 0.000 1.200 475 L HN 0.712 nan 8.230 nan 0.000 0.438 476 N N 4.044 122.507 118.700 -0.394 0.000 2.381 476 N HA 0.393 5.133 4.740 0.000 0.000 0.294 476 N C -1.529 173.622 175.510 -0.599 0.000 1.216 476 N CA -0.397 52.403 53.050 -0.417 0.000 0.803 476 N CB 1.978 40.356 38.487 -0.183 0.000 1.372 476 N HN 0.303 nan 8.380 nan 0.000 0.500 477 Y N 0.117 120.402 120.300 -0.024 0.000 2.335 477 Y HA 0.455 5.005 4.550 0.000 0.000 0.338 477 Y C 0.270 176.119 175.900 -0.084 0.000 0.977 477 Y CA -0.616 57.462 58.100 -0.037 0.000 1.114 477 Y CB 1.367 39.807 38.460 -0.033 0.000 1.182 477 Y HN 0.023 nan 8.280 nan 0.000 0.463 478 V N 4.686 124.612 119.914 0.019 0.000 2.864 478 V HA 0.460 4.580 4.120 0.000 0.000 0.314 478 V C -0.310 175.699 176.094 -0.142 0.000 1.073 478 V CA -1.128 61.105 62.300 -0.112 0.000 0.956 478 V CB 2.388 34.157 31.823 -0.090 0.000 1.023 478 V HN 0.605 nan 8.190 nan 0.000 0.435 479 L N 2.413 123.432 121.223 -0.340 0.000 2.343 479 L HA 0.744 5.084 4.340 0.000 0.000 0.275 479 L C -0.019 176.739 176.870 -0.186 0.000 1.056 479 L CA -0.003 54.673 54.840 -0.272 0.000 0.804 479 L CB 1.810 43.649 42.059 -0.366 0.000 1.203 479 L HN 0.697 nan 8.230 nan 0.000 0.440 480 S N 3.290 118.958 115.700 -0.052 0.000 2.562 480 S HA 0.522 4.992 4.470 0.000 0.000 0.274 480 S C -2.764 171.859 174.600 0.039 0.000 1.160 480 S CA -1.017 57.191 58.200 0.014 0.000 0.933 480 S CB 2.001 65.220 63.200 0.032 0.000 1.100 480 S HN 0.293 nan 8.310 nan 0.000 0.468 481 P HA 0.477 nan 4.420 nan 0.000 0.274 481 P C -0.997 176.268 177.300 -0.058 0.000 1.260 481 P CA -0.265 62.796 63.100 -0.066 0.000 0.793 481 P CB 0.318 31.912 31.700 -0.177 0.000 1.048 482 F N -0.848 118.880 119.950 -0.370 0.000 2.703 482 F HA 0.365 4.892 4.527 -0.000 0.000 0.308 482 F C -1.706 173.766 175.800 -0.547 0.000 1.126 482 F CA -0.846 56.847 58.000 -0.511 0.000 0.959 482 F CB 1.003 39.673 39.000 -0.548 0.000 1.297 482 F HN 0.098 nan 8.300 nan 0.000 0.441 483 Y N 4.600 124.311 120.300 -0.982 0.000 2.518 483 Y HA 0.426 4.976 4.550 -0.000 0.000 0.344 483 Y C -0.775 174.636 175.900 -0.815 0.000 0.982 483 Y CA -0.720 56.983 58.100 -0.662 0.000 1.234 483 Y CB 0.035 38.156 38.460 -0.564 0.000 1.114 483 Y HN 0.356 nan 8.280 nan 0.000 0.515 484 Y N 1.139 121.357 120.300 -0.135 0.000 2.374 484 Y HA 0.335 4.885 4.550 -0.000 0.000 0.322 484 Y C -0.089 175.765 175.900 -0.076 0.000 1.275 484 Y CA -0.833 57.219 58.100 -0.079 0.000 1.307 484 Y CB 0.673 39.185 38.460 0.087 0.000 1.282 484 Y HN 0.391 nan 8.280 nan 0.000 0.509 485 Y N 0.455 120.903 120.300 0.247 0.000 2.334 485 Y HA 0.368 4.918 4.550 0.000 0.000 0.325 485 Y C 0.145 176.097 175.900 0.088 0.000 1.308 485 Y CA -1.030 57.141 58.100 0.119 0.000 1.389 485 Y CB 0.611 39.123 38.460 0.087 0.000 1.328 485 Y HN 0.454 nan 8.280 nan 0.000 0.532 486 Q N 0.301 120.221 119.800 0.200 0.000 2.544 486 Q HA 0.488 4.828 4.340 0.000 0.000 0.291 486 Q C -1.446 174.524 176.000 -0.050 0.000 1.068 486 Q CA -1.159 54.673 55.803 0.049 0.000 0.785 486 Q CB 2.636 31.378 28.738 0.005 0.000 1.481 486 Q HN 0.344 nan 8.270 nan 0.000 0.430 487 I N 1.498 121.997 120.570 -0.119 0.000 2.428 487 I HA 0.120 4.290 4.170 0.000 0.000 0.289 487 I C 0.291 176.194 176.117 -0.356 0.000 1.019 487 I CA -0.016 61.160 61.300 -0.207 0.000 1.351 487 I CB 0.701 38.590 38.000 -0.185 0.000 1.412 487 I HN 0.606 nan 8.210 nan 0.000 0.513 488 E N 8.334 128.224 120.200 -0.516 0.000 2.606 488 E HA -0.041 4.309 4.350 0.000 0.000 0.248 488 E C -1.228 174.768 176.600 -1.006 0.000 1.005 488 E CA -0.999 54.852 56.400 -0.914 0.000 0.946 488 E CB 0.448 29.308 29.700 -1.400 0.000 0.928 488 E HN 0.396 nan 8.360 nan 0.000 0.494 489 P HA -0.233 nan 4.420 nan 0.000 0.218 489 P C 1.047 177.822 177.300 -0.875 0.000 1.154 489 P CA 1.749 64.261 63.100 -0.980 0.000 0.872 489 P CB -0.234 30.520 31.700 -1.576 0.000 0.790 490 W N 1.137 121.982 121.300 -0.759 0.000 2.468 490 W HA 0.045 4.705 4.660 -0.000 0.000 0.262 490 W C 1.678 178.200 176.519 0.004 0.000 1.241 490 W CA 0.644 57.864 57.345 -0.207 0.000 1.232 490 W CB -1.421 28.150 29.460 0.184 0.000 1.124 490 W HN -0.087 nan 8.180 nan 0.000 0.597 491 K N 0.309 120.481 120.400 -0.379 0.000 2.296 491 K HA -0.002 4.318 4.320 0.000 0.000 0.200 491 K C 1.878 178.418 176.600 -0.101 0.000 1.048 491 K CA 1.710 57.880 56.287 -0.196 0.000 0.966 491 K CB -0.204 32.086 32.500 -0.350 0.000 0.754 491 K HN 0.397 nan 8.250 nan 0.000 0.466 492 T N -3.277 111.185 114.554 -0.153 0.000 2.969 492 T HA 0.006 4.356 4.350 0.000 0.000 0.250 492 T C 0.527 175.187 174.700 -0.067 0.000 1.021 492 T CA -0.309 61.730 62.100 -0.102 0.000 1.003 492 T CB -0.254 68.532 68.868 -0.138 0.000 1.040 492 T HN 0.091 nan 8.240 nan 0.000 0.492 493 H N 2.158 121.123 119.070 -0.175 0.000 2.928 493 H HA 0.356 4.912 4.556 -0.000 0.000 0.338 493 H C -0.098 175.114 175.328 -0.194 0.000 1.047 493 H CA -0.389 55.536 56.048 -0.206 0.000 1.435 493 H CB 0.125 29.736 29.762 -0.251 0.000 1.428 493 H HN 0.395 nan 8.280 nan 0.000 0.590 494 I N 5.129 125.184 120.570 -0.859 0.000 2.306 494 I HA 0.128 4.298 4.170 0.000 0.000 0.288 494 I C -0.469 175.226 176.117 -0.702 0.000 1.036 494 I CA -0.810 60.179 61.300 -0.518 0.000 1.221 494 I CB 0.294 38.118 38.000 -0.293 0.000 1.385 494 I HN 0.462 nan 8.210 nan 0.000 0.472 495 W N 5.037 126.229 121.300 -0.181 0.000 2.223 495 W HA 0.220 4.880 4.660 0.000 0.000 0.334 495 W C 0.759 177.269 176.519 -0.015 0.000 1.334 495 W CA 0.198 57.540 57.345 -0.004 0.000 1.246 495 W CB 0.174 29.691 29.460 0.095 0.000 1.184 495 W HN 0.464 nan 8.180 nan 0.000 0.563 496 Q N 0.000 119.941 119.800 0.234 0.000 2.315 496 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 496 Q CA 0.000 55.882 55.803 0.132 0.000 1.022 496 Q CB 0.000 28.786 28.738 0.080 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481