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 3d12_1_D DATA FIRST_RESID 176 DATA SEQUENCE EGVSNLVGLP NNIcLQKTSN QILKPKLISY TLPVVGQSGT cITDPLLAMD DATA SEQUENCE EGYFAYSHLE RIGScSRGVS KQRIIGVGEV LDRGDEVPSL FMTNVWTPPN DATA SEQUENCE PNTVYHcSAV YNNEFYYVLc AVSTVGDPIL NSTYWSGSLM MTRLAVKPKS DATA SEQUENCE NGGGYNQHQL ALRSIEKGRY DKVMPYGPSG IKQGDTLYFP AVGFLVRTEF DATA SEQUENCE KYNDSNcPIT KcQYSKPENc RLSMGIRPNS HYILRSGLLK YNLSDGENPK DATA SEQUENCE VVFIEISDQR LSIGSPSKIY DSLGQPVFYQ ASFSWDTMIK FGDVLTVNPL DATA SEQUENCE VVNWRNNTVI SRPGQSQcPR FNTcPEIcWE GVYNDAFLID RINWISAGVF DATA SEQUENCE LDSNQTAENP VFTVFKDNEI LYRAQLASED TNAQKTITNc FLLKNKIWcI DATA SEQUENCE SLVEIYDTGD NVIRPKLFAV KIPEQcTA 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 176 E HA 0.000 nan 4.350 nan 0.000 0.291 176 E C 0.000 176.534 176.600 -0.111 0.000 1.382 176 E CA 0.000 56.342 56.400 -0.096 0.000 0.976 176 E CB 0.000 29.622 29.700 -0.129 0.000 0.812 177 G N 0.928 109.672 108.800 -0.093 0.000 2.319 177 G HA2 0.457 4.417 3.960 0.000 0.000 0.308 177 G HA3 0.457 4.417 3.960 0.000 0.000 0.308 177 G C 0.202 175.042 174.900 -0.100 0.000 1.117 177 G CA -0.248 44.783 45.100 -0.115 0.000 0.903 177 G HN 0.013 nan 8.290 nan 0.000 0.436 178 V N 1.642 121.464 119.914 -0.154 0.000 2.775 178 V HA 0.500 4.620 4.120 0.000 0.000 0.299 178 V C 0.782 176.816 176.094 -0.101 0.000 1.062 178 V CA -0.069 62.153 62.300 -0.130 0.000 1.063 178 V CB 1.529 33.148 31.823 -0.339 0.000 0.994 178 V HN 0.782 nan 8.190 nan 0.000 0.483 179 S N 3.097 118.809 115.700 0.021 0.000 2.568 179 S HA 0.493 4.963 4.470 0.000 0.000 0.293 179 S C -0.369 174.302 174.600 0.118 0.000 1.089 179 S CA -0.922 57.299 58.200 0.035 0.000 0.945 179 S CB 1.245 64.476 63.200 0.052 0.000 1.077 179 S HN 0.802 nan 8.310 nan 0.000 0.485 180 N N 1.255 120.017 118.700 0.103 0.000 2.329 180 N HA 0.097 4.837 4.740 0.000 0.000 0.237 180 N C -0.487 175.136 175.510 0.188 0.000 1.258 180 N CA -0.075 53.077 53.050 0.169 0.000 0.866 180 N CB 0.095 38.673 38.487 0.151 0.000 1.102 180 N HN 0.512 nan 8.380 nan 0.000 0.440 181 L N 3.551 124.917 121.223 0.238 0.000 2.536 181 L HA 0.205 4.545 4.340 0.000 0.000 0.282 181 L C -0.773 176.188 176.870 0.151 0.000 1.174 181 L CA 0.068 55.030 54.840 0.204 0.000 0.989 181 L CB -0.969 41.258 42.059 0.280 0.000 1.311 181 L HN 0.316 nan 8.230 nan 0.000 0.455 182 V N 2.464 122.443 119.914 0.108 0.000 3.078 182 V HA 1.040 5.161 4.120 0.000 0.000 0.311 182 V C 0.639 176.765 176.094 0.053 0.000 1.138 182 V CA -0.201 62.144 62.300 0.075 0.000 1.007 182 V CB 0.826 32.693 31.823 0.074 0.000 1.045 182 V HN 0.967 nan 8.190 nan 0.000 0.432 183 G N 1.594 110.416 108.800 0.036 0.000 2.556 183 G HA2 -0.209 3.751 3.960 0.000 0.000 0.283 183 G HA3 -0.209 3.751 3.960 0.000 0.000 0.283 183 G C -0.412 174.501 174.900 0.021 0.000 1.177 183 G CA 0.332 45.448 45.100 0.027 0.000 0.978 183 G HN 1.368 nan 8.290 nan 0.000 0.554 184 L N 2.270 123.506 121.223 0.022 0.000 2.384 184 L HA 0.401 4.741 4.340 0.000 0.000 0.261 184 L C -1.983 174.900 176.870 0.022 0.000 1.024 184 L CA -1.659 53.191 54.840 0.017 0.000 0.899 184 L CB 1.748 43.815 42.059 0.013 0.000 1.243 184 L HN 0.323 nan 8.230 nan 0.000 0.449 185 P HA 0.145 nan 4.420 nan 0.000 0.275 185 P C -0.266 177.045 177.300 0.019 0.000 1.270 185 P CA -0.536 62.581 63.100 0.029 0.000 0.791 185 P CB 0.469 32.187 31.700 0.031 0.000 1.089 186 N N 0.211 118.921 118.700 0.017 0.000 2.231 186 N HA 0.005 4.745 4.740 0.000 0.000 0.223 186 N C 0.266 175.775 175.510 -0.000 0.000 1.329 186 N CA 0.370 53.424 53.050 0.007 0.000 0.889 186 N CB -0.432 38.058 38.487 0.004 0.000 1.125 186 N HN 0.358 nan 8.380 nan 0.000 0.447 187 N N 0.468 119.165 118.700 -0.005 0.000 2.525 187 N HA 0.249 4.989 4.740 0.000 0.000 0.271 187 N C -0.102 175.401 175.510 -0.012 0.000 1.194 187 N CA -0.124 52.922 53.050 -0.006 0.000 0.964 187 N CB 0.806 39.288 38.487 -0.007 0.000 1.126 187 N HN 0.481 nan 8.380 nan 0.000 0.452 188 I N -1.963 118.609 120.570 0.002 0.000 2.740 188 I HA 0.379 4.549 4.170 0.000 0.000 0.303 188 I C 0.341 176.472 176.117 0.025 0.000 1.044 188 I CA -1.089 60.220 61.300 0.016 0.000 1.064 188 I CB 1.788 39.821 38.000 0.055 0.000 1.249 188 I HN 0.403 nan 8.210 nan 0.000 0.433 189 c N 6.213 124.807 118.600 -0.009 0.000 2.590 189 c HA 0.220 4.790 4.570 0.000 0.000 0.411 189 c C 1.213 175.364 174.090 0.103 0.000 1.420 189 c CA -0.035 56.265 56.329 -0.049 0.000 1.643 189 c CB -1.277 41.053 42.510 -0.299 0.000 2.528 189 c HN 0.823 nan 8.230 nan 0.000 0.606 190 L N 4.715 125.986 121.223 0.080 0.000 2.769 190 L HA 0.272 4.612 4.340 0.000 0.000 0.240 190 L C 0.599 177.542 176.870 0.122 0.000 1.163 190 L CA 0.146 55.058 54.840 0.120 0.000 0.962 190 L CB -0.621 41.481 42.059 0.072 0.000 1.258 190 L HN 0.640 nan 8.230 nan 0.000 0.513 191 Q N 1.729 121.591 119.800 0.103 0.000 2.271 191 Q HA 0.224 4.564 4.340 0.000 0.000 0.258 191 Q C -0.383 175.701 176.000 0.141 0.000 0.936 191 Q CA -0.327 55.525 55.803 0.083 0.000 0.909 191 Q CB 2.316 31.067 28.738 0.022 0.000 1.253 191 Q HN 0.050 nan 8.270 nan 0.000 0.440 192 K N 1.550 122.031 120.400 0.135 0.000 2.395 192 K HA 0.099 4.420 4.320 0.000 0.000 0.283 192 K C -0.395 176.272 176.600 0.113 0.000 1.068 192 K CA 0.401 56.780 56.287 0.154 0.000 1.039 192 K CB 0.335 32.901 32.500 0.111 0.000 0.924 192 K HN 0.521 nan 8.250 nan 0.000 0.468 193 T N 1.714 116.350 114.554 0.138 0.000 2.887 193 T HA 0.350 4.700 4.350 0.000 0.000 0.292 193 T C 0.062 174.813 174.700 0.084 0.000 1.087 193 T CA -0.785 61.354 62.100 0.066 0.000 1.009 193 T CB 1.631 70.489 68.868 -0.017 0.000 1.203 193 T HN 0.518 nan 8.240 nan 0.000 0.518 194 S N 1.408 117.135 115.700 0.046 0.000 2.603 194 S HA 0.251 4.722 4.470 0.000 0.000 0.232 194 S C 0.323 174.941 174.600 0.030 0.000 1.016 194 S CA -0.503 57.726 58.200 0.048 0.000 0.976 194 S CB 0.021 63.242 63.200 0.035 0.000 0.921 194 S HN 0.663 nan 8.310 nan 0.000 0.516 195 N N 2.881 121.584 118.700 0.005 0.000 2.479 195 N HA 0.119 4.860 4.740 0.000 0.000 0.257 195 N C 0.063 175.567 175.510 -0.010 0.000 1.232 195 N CA 0.083 53.123 53.050 -0.015 0.000 0.920 195 N CB 0.179 38.639 38.487 -0.045 0.000 1.105 195 N HN 0.035 nan 8.380 nan 0.000 0.444 196 Q N 1.966 121.760 119.800 -0.011 0.000 3.184 196 Q HA 0.102 4.442 4.340 0.000 0.000 0.288 196 Q C 1.142 177.121 176.000 -0.035 0.000 1.412 196 Q CA -0.084 55.715 55.803 -0.007 0.000 0.991 196 Q CB -0.569 28.166 28.738 -0.006 0.000 1.688 196 Q HN 0.659 nan 8.270 nan 0.000 0.554 197 I N -3.042 117.492 120.570 -0.060 0.000 2.439 197 I HA -0.050 4.121 4.170 0.000 0.000 0.251 197 I C 0.646 176.713 176.117 -0.083 0.000 1.139 197 I CA 0.367 61.603 61.300 -0.107 0.000 1.438 197 I CB -0.039 37.828 38.000 -0.223 0.000 1.085 197 I HN 0.121 nan 8.210 nan 0.000 0.427 198 L N 2.860 124.071 121.223 -0.019 0.000 2.360 198 L HA 0.235 4.575 4.340 0.000 0.000 0.276 198 L C -0.138 176.679 176.870 -0.088 0.000 1.121 198 L CA 0.344 55.158 54.840 -0.043 0.000 0.845 198 L CB 0.481 42.562 42.059 0.036 0.000 1.143 198 L HN 0.201 nan 8.230 nan 0.000 0.452 199 K N 4.555 124.874 120.400 -0.135 0.000 2.687 199 K HA 0.343 4.663 4.320 0.000 0.000 0.197 199 K C -2.449 174.087 176.600 -0.107 0.000 1.049 199 K CA -1.592 54.635 56.287 -0.099 0.000 1.030 199 K CB 1.016 33.474 32.500 -0.070 0.000 1.261 199 K HN 0.250 nan 8.250 nan 0.000 0.565 200 P HA -0.022 nan 4.420 nan 0.000 0.267 200 P C -0.858 176.472 177.300 0.050 0.000 1.200 200 P CA -0.066 62.978 63.100 -0.092 0.000 0.772 200 P CB 0.615 32.230 31.700 -0.141 0.000 0.855 201 K N 1.593 122.075 120.400 0.137 0.000 2.318 201 K HA 0.521 4.841 4.320 0.000 0.000 0.249 201 K C -1.048 175.647 176.600 0.160 0.000 0.942 201 K CA -1.147 55.222 56.287 0.137 0.000 0.808 201 K CB 1.787 34.367 32.500 0.134 0.000 1.189 201 K HN 0.188 nan 8.250 nan 0.000 0.428 202 L N 3.706 124.963 121.223 0.057 0.000 2.265 202 L HA 0.302 4.642 4.340 0.000 0.000 0.288 202 L C 0.173 176.955 176.870 -0.146 0.000 1.058 202 L CA 0.039 54.820 54.840 -0.098 0.000 0.809 202 L CB 0.403 42.393 42.059 -0.116 0.000 1.179 202 L HN 0.772 nan 8.230 nan 0.000 0.429 203 I N -0.071 120.440 120.570 -0.098 0.000 4.102 203 I HA 0.289 4.460 4.170 0.000 0.000 0.325 203 I C 1.174 177.416 176.117 0.208 0.000 1.471 203 I CA -0.048 61.338 61.300 0.143 0.000 1.133 203 I CB 0.527 38.590 38.000 0.105 0.000 1.184 203 I HN 0.433 nan 8.210 nan 0.000 0.451 204 S N 2.282 117.981 115.700 -0.001 0.000 2.369 204 S HA -0.302 4.168 4.470 0.000 0.000 0.225 204 S C 1.878 176.490 174.600 0.021 0.000 1.043 204 S CA 2.515 60.672 58.200 -0.071 0.000 1.074 204 S CB -0.824 62.292 63.200 -0.139 0.000 0.962 204 S HN 0.798 nan 8.310 nan 0.000 0.433 205 Y N 3.141 123.321 120.300 -0.200 0.000 2.185 205 Y HA -0.339 4.211 4.550 0.000 0.000 0.268 205 Y C 2.191 177.963 175.900 -0.213 0.000 1.281 205 Y CA 1.524 59.521 58.100 -0.171 0.000 1.101 205 Y CB -2.567 35.815 38.460 -0.130 0.000 0.914 205 Y HN 0.402 nan 8.280 nan 0.000 0.517 206 T N -2.326 111.646 114.554 -0.971 0.000 3.155 206 T HA 0.122 4.472 4.350 0.000 0.000 0.264 206 T C 0.439 174.761 174.700 -0.629 0.000 1.160 206 T CA 0.621 62.135 62.100 -0.978 0.000 1.075 206 T CB -0.448 67.598 68.868 -1.370 0.000 0.921 206 T HN 0.212 nan 8.240 nan 0.000 0.533 207 L N 3.208 124.165 121.223 -0.443 0.000 2.502 207 L HA 0.419 4.760 4.340 0.000 0.000 0.247 207 L C -2.358 174.367 176.870 -0.242 0.000 1.180 207 L CA -2.449 52.170 54.840 -0.368 0.000 0.956 207 L CB 1.107 42.886 42.059 -0.466 0.000 1.282 207 L HN -0.056 nan 8.230 nan 0.000 0.470 208 P HA 0.068 nan 4.420 nan 0.000 0.262 208 P C -0.994 176.267 177.300 -0.065 0.000 1.182 208 P CA 0.264 63.303 63.100 -0.101 0.000 0.761 208 P CB 0.813 32.466 31.700 -0.078 0.000 0.795 209 V N 1.797 121.688 119.914 -0.039 0.000 2.577 209 V HA 0.353 4.473 4.120 0.000 0.000 0.294 209 V C 0.039 176.125 176.094 -0.014 0.000 1.052 209 V CA -0.887 61.410 62.300 -0.006 0.000 0.891 209 V CB 1.262 33.081 31.823 -0.006 0.000 1.017 209 V HN 0.255 nan 8.190 nan 0.000 0.436 210 V N 2.148 122.060 119.914 -0.004 0.000 3.336 210 V HA 1.051 5.171 4.120 0.000 0.000 0.314 210 V C 0.896 176.976 176.094 -0.024 0.000 1.088 210 V CA -0.017 62.275 62.300 -0.014 0.000 1.033 210 V CB 1.497 33.314 31.823 -0.009 0.000 1.181 210 V HN 1.608 nan 8.190 nan 0.000 0.449 211 G N 0.361 109.143 108.800 -0.029 0.000 2.046 211 G HA2 0.335 4.295 3.960 0.000 0.000 0.245 211 G HA3 0.335 4.295 3.960 0.000 0.000 0.245 211 G C -1.318 173.559 174.900 -0.038 0.000 1.723 211 G CA -0.916 44.161 45.100 -0.040 0.000 0.909 211 G HN 0.584 nan 8.290 nan 0.000 0.737 212 Q N 0.718 120.498 119.800 -0.034 0.000 2.524 212 Q HA 0.561 4.901 4.340 0.000 0.000 0.246 212 Q C 1.216 177.192 176.000 -0.039 0.000 1.063 212 Q CA 0.039 55.822 55.803 -0.032 0.000 0.945 212 Q CB 0.362 29.084 28.738 -0.027 0.000 1.292 212 Q HN 0.611 nan 8.270 nan 0.000 0.518 213 S N 0.269 115.948 115.700 -0.035 0.000 2.560 213 S HA 0.260 4.730 4.470 0.000 0.000 0.276 213 S C 1.153 175.725 174.600 -0.047 0.000 1.350 213 S CA 0.594 58.770 58.200 -0.040 0.000 1.024 213 S CB -0.181 63.001 63.200 -0.030 0.000 0.864 213 S HN 0.945 nan 8.310 nan 0.000 0.536 214 G N 1.391 110.156 108.800 -0.058 0.000 2.187 214 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 214 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 214 G C 0.155 175.012 174.900 -0.072 0.000 1.000 214 G CA 0.599 45.660 45.100 -0.064 0.000 0.718 214 G HN 0.738 nan 8.290 nan 0.000 0.519 215 T N -0.058 114.450 114.554 -0.078 0.000 2.837 215 T HA 0.485 4.835 4.350 0.000 0.000 0.285 215 T C -0.035 174.596 174.700 -0.116 0.000 0.984 215 T CA 0.218 62.267 62.100 -0.086 0.000 1.049 215 T CB 1.792 70.614 68.868 -0.077 0.000 0.947 215 T HN 0.639 nan 8.240 nan 0.000 0.472 216 c N 5.712 124.239 118.600 -0.121 0.000 2.364 216 c HA 0.671 5.241 4.570 0.000 0.000 0.324 216 c C -0.456 173.545 174.090 -0.148 0.000 1.234 216 c CA -0.925 55.318 56.329 -0.143 0.000 1.417 216 c CB -1.149 41.279 42.510 -0.136 0.000 2.101 216 c HN 0.874 nan 8.230 nan 0.000 0.466 217 I N 6.913 127.377 120.570 -0.177 0.000 2.312 217 I HA 0.438 4.608 4.170 0.000 0.000 0.290 217 I C 0.862 176.886 176.117 -0.155 0.000 1.008 217 I CA 0.588 61.737 61.300 -0.251 0.000 1.226 217 I CB 1.406 39.166 38.000 -0.400 0.000 1.371 217 I HN 0.900 nan 8.210 nan 0.000 0.468 218 T N 0.047 114.537 114.554 -0.107 0.000 2.565 218 T HA 0.371 4.722 4.350 0.000 0.000 0.266 218 T C -0.100 174.585 174.700 -0.025 0.000 0.905 218 T CA -0.655 61.417 62.100 -0.046 0.000 1.122 218 T CB 0.793 69.640 68.868 -0.036 0.000 1.437 218 T HN 0.397 nan 8.240 nan 0.000 0.506 219 D N 2.137 122.523 120.400 -0.024 0.000 2.697 219 D HA -0.080 4.560 4.640 0.000 0.000 0.235 219 D C -2.613 173.649 176.300 -0.063 0.000 1.167 219 D CA 0.118 54.097 54.000 -0.035 0.000 0.656 219 D CB -0.898 39.873 40.800 -0.049 0.000 1.025 219 D HN 0.408 nan 8.370 nan 0.000 0.419 220 P HA 0.351 nan 4.420 nan 0.000 0.274 220 P C -0.439 176.767 177.300 -0.157 0.000 1.231 220 P CA -0.512 62.517 63.100 -0.120 0.000 0.790 220 P CB 0.912 32.586 31.700 -0.044 0.000 0.951 221 L N 2.575 123.651 121.223 -0.245 0.000 2.470 221 L HA 0.640 4.980 4.340 0.000 0.000 0.268 221 L C -1.956 174.845 176.870 -0.114 0.000 0.964 221 L CA -0.966 53.778 54.840 -0.160 0.000 0.839 221 L CB 1.694 43.675 42.059 -0.129 0.000 1.276 221 L HN 0.158 nan 8.230 nan 0.000 0.403 222 L N 4.956 126.185 121.223 0.010 0.000 2.408 222 L HA 0.981 5.322 4.340 0.000 0.000 0.268 222 L C -0.954 175.984 176.870 0.112 0.000 0.986 222 L CA -0.098 54.809 54.840 0.111 0.000 0.820 222 L CB 1.854 43.992 42.059 0.131 0.000 1.303 222 L HN 0.755 nan 8.230 nan 0.000 0.411 223 A N 5.328 128.231 122.820 0.138 0.000 2.498 223 A HA 0.966 5.286 4.320 0.000 0.000 0.298 223 A C -1.311 176.438 177.584 0.275 0.000 1.075 223 A CA -0.604 51.550 52.037 0.196 0.000 0.714 223 A CB 1.706 20.831 19.000 0.208 0.000 1.299 223 A HN 0.680 nan 8.150 nan 0.000 0.407 224 M N 1.053 120.855 119.600 0.336 0.000 2.484 224 M HA 0.567 5.047 4.480 0.000 0.000 0.289 224 M C -1.898 174.583 176.300 0.301 0.000 1.206 224 M CA -0.478 55.009 55.300 0.313 0.000 0.892 224 M CB 2.824 35.510 32.600 0.143 0.000 1.712 224 M HN 0.687 nan 8.290 nan 0.000 0.462 225 D N 1.520 122.028 120.400 0.181 0.000 2.726 225 D HA 0.172 4.812 4.640 0.000 0.000 0.203 225 D C -1.037 175.148 176.300 -0.190 0.000 1.297 225 D CA 0.227 54.258 54.000 0.053 0.000 0.863 225 D CB 1.215 42.078 40.800 0.106 0.000 1.669 225 D HN 0.795 nan 8.370 nan 0.000 0.561 226 E N 1.503 121.630 120.200 -0.122 0.000 2.586 226 E HA -0.207 4.143 4.350 0.000 0.000 0.259 226 E C 0.665 176.993 176.600 -0.453 0.000 1.107 226 E CA 0.762 57.045 56.400 -0.196 0.000 0.754 226 E CB -1.444 28.180 29.700 -0.127 0.000 1.335 226 E HN 0.948 nan 8.360 nan 0.000 0.411 227 G N -0.897 107.653 108.800 -0.417 0.000 2.147 227 G HA2 -0.325 3.635 3.960 0.000 0.000 0.244 227 G HA3 -0.325 3.635 3.960 0.000 0.000 0.244 227 G C -0.367 174.112 174.900 -0.701 0.000 1.005 227 G CA 0.626 45.390 45.100 -0.560 0.000 0.713 227 G HN 0.295 nan 8.290 nan 0.000 0.515 228 Y N -0.801 119.421 120.300 -0.131 0.000 2.545 228 Y HA 0.735 5.285 4.550 0.000 0.000 0.348 228 Y C 0.177 176.207 175.900 0.217 0.000 1.002 228 Y CA -1.773 56.319 58.100 -0.013 0.000 1.039 228 Y CB 1.504 39.875 38.460 -0.149 0.000 1.271 228 Y HN 0.422 nan 8.280 nan 0.000 0.467 229 F N -0.047 120.055 119.950 0.254 0.000 2.588 229 F HA 1.013 5.540 4.527 0.000 0.000 0.314 229 F C -0.917 174.767 175.800 -0.192 0.000 1.069 229 F CA -1.519 56.529 58.000 0.080 0.000 0.931 229 F CB 1.180 40.181 39.000 0.001 0.000 1.260 229 F HN 0.562 nan 8.300 nan 0.000 0.465 230 A N 2.380 124.913 122.820 -0.478 0.000 2.320 230 A HA 0.783 5.103 4.320 0.000 0.000 0.334 230 A C -2.118 175.527 177.584 0.102 0.000 1.147 230 A CA -0.727 50.992 52.037 -0.530 0.000 0.820 230 A CB 1.089 19.524 19.000 -0.942 0.000 1.218 230 A HN 1.058 nan 8.150 nan 0.000 0.482 231 Y N 0.346 120.638 120.300 -0.014 0.000 2.544 231 Y HA 0.604 5.154 4.550 0.000 0.000 0.342 231 Y C -0.516 175.382 175.900 -0.004 0.000 1.062 231 Y CA -0.126 58.019 58.100 0.076 0.000 1.023 231 Y CB 1.950 40.538 38.460 0.213 0.000 1.308 231 Y HN 0.993 nan 8.280 nan 0.000 0.457 232 S N 3.380 118.553 115.700 -0.878 0.000 2.535 232 S HA 0.679 5.149 4.470 0.000 0.000 0.272 232 S C -2.284 171.891 174.600 -0.708 0.000 1.149 232 S CA -0.496 57.337 58.200 -0.611 0.000 0.888 232 S CB 0.734 63.787 63.200 -0.244 0.000 1.110 232 S HN 1.140 nan 8.310 nan 0.000 0.463 233 H N 1.429 120.279 119.070 -0.365 0.000 3.037 233 H HA 0.752 5.308 4.556 0.000 0.000 0.355 233 H C -1.765 173.487 175.328 -0.125 0.000 1.263 233 H CA -1.016 54.897 56.048 -0.225 0.000 1.129 233 H CB 0.621 30.306 29.762 -0.128 0.000 1.861 233 H HN 0.553 nan 8.280 nan 0.000 0.546 234 L N 1.358 122.678 121.223 0.162 0.000 2.280 234 L HA 0.385 4.725 4.340 0.000 0.000 0.287 234 L C -0.025 176.868 176.870 0.038 0.000 1.023 234 L CA -0.284 54.602 54.840 0.077 0.000 0.819 234 L CB 1.067 43.101 42.059 -0.041 0.000 1.212 234 L HN 0.883 nan 8.230 nan 0.000 0.420 235 E N 5.604 125.839 120.200 0.058 0.000 2.223 235 E HA 0.302 4.652 4.350 0.000 0.000 0.282 235 E C -0.737 175.830 176.600 -0.055 0.000 1.046 235 E CA -0.372 55.995 56.400 -0.055 0.000 0.857 235 E CB 0.603 30.296 29.700 -0.012 0.000 1.055 235 E HN 0.609 nan 8.360 nan 0.000 0.409 236 R N 3.885 124.340 120.500 -0.076 0.000 2.787 236 R HA 0.537 4.877 4.340 0.000 0.000 0.271 236 R C -0.394 175.868 176.300 -0.062 0.000 0.993 236 R CA -0.930 55.133 56.100 -0.062 0.000 0.993 236 R CB 1.437 31.701 30.300 -0.060 0.000 1.155 236 R HN 0.573 nan 8.270 nan 0.000 0.486 237 I N 1.056 121.596 120.570 -0.050 0.000 2.411 237 I HA 0.548 4.718 4.170 0.000 0.000 0.284 237 I C 0.496 176.587 176.117 -0.043 0.000 1.012 237 I CA -0.444 60.828 61.300 -0.047 0.000 1.119 237 I CB 1.181 39.158 38.000 -0.038 0.000 1.261 237 I HN 0.929 nan 8.210 nan 0.000 0.448 238 G N 4.893 113.663 108.800 -0.050 0.000 2.301 238 G HA2 -0.139 3.821 3.960 0.000 0.000 0.194 238 G HA3 -0.139 3.821 3.960 0.000 0.000 0.194 238 G C -0.311 174.556 174.900 -0.054 0.000 1.266 238 G CA -0.207 44.867 45.100 -0.044 0.000 1.210 238 G HN 0.870 nan 8.290 nan 0.000 0.524 239 S N -0.773 114.902 115.700 -0.042 0.000 2.600 239 S HA 0.367 4.837 4.470 0.000 0.000 0.265 239 S C 1.535 176.106 174.600 -0.049 0.000 1.325 239 S CA 0.593 58.766 58.200 -0.045 0.000 1.002 239 S CB 1.074 64.258 63.200 -0.026 0.000 0.921 239 S HN 1.402 nan 8.310 nan 0.000 0.554 240 c N 1.449 120.017 118.600 -0.053 0.000 2.446 240 c HA 0.019 4.589 4.570 0.000 0.000 0.279 240 c C 2.978 177.054 174.090 -0.024 0.000 1.366 240 c CA 0.686 56.987 56.329 -0.047 0.000 1.763 240 c CB -1.787 40.696 42.510 -0.045 0.000 1.929 240 c HN 0.966 nan 8.230 nan 0.000 0.509 241 S N 0.956 116.647 115.700 -0.015 0.000 2.362 241 S HA -0.013 4.458 4.470 0.000 0.000 0.221 241 S C 1.792 176.394 174.600 0.003 0.000 1.032 241 S CA 0.742 58.940 58.200 -0.004 0.000 0.973 241 S CB -0.144 63.053 63.200 -0.004 0.000 0.849 241 S HN 0.595 nan 8.310 nan 0.000 0.465 242 R N 1.000 121.498 120.500 -0.002 0.000 2.469 242 R HA 0.275 4.615 4.340 0.000 0.000 0.250 242 R C 1.090 177.388 176.300 -0.004 0.000 0.909 242 R CA 0.284 56.386 56.100 0.003 0.000 1.050 242 R CB -0.341 29.961 30.300 0.003 0.000 1.256 242 R HN 0.379 nan 8.270 nan 0.000 0.550 243 G N 1.534 110.325 108.800 -0.015 0.000 2.670 243 G HA2 0.086 4.046 3.960 0.000 0.000 0.233 243 G HA3 0.086 4.046 3.960 0.000 0.000 0.233 243 G C 0.181 175.069 174.900 -0.021 0.000 1.251 243 G CA -0.280 44.806 45.100 -0.023 0.000 0.849 243 G HN -0.059 nan 8.290 nan 0.000 0.588 244 V N 1.606 121.506 119.914 -0.022 0.000 2.470 244 V HA 0.070 4.190 4.120 0.000 0.000 0.276 244 V C 0.753 176.829 176.094 -0.030 0.000 1.040 244 V CA -0.264 62.024 62.300 -0.021 0.000 1.008 244 V CB 0.835 32.647 31.823 -0.019 0.000 0.990 244 V HN 0.753 nan 8.190 nan 0.000 0.477 245 S N 5.229 120.909 115.700 -0.033 0.000 2.571 245 S HA -0.003 4.467 4.470 0.000 0.000 0.297 245 S C 1.094 175.665 174.600 -0.048 0.000 1.234 245 S CA -0.110 58.061 58.200 -0.048 0.000 1.120 245 S CB 0.289 63.449 63.200 -0.067 0.000 0.923 245 S HN 0.861 nan 8.310 nan 0.000 0.504 246 K N 2.787 123.160 120.400 -0.045 0.000 2.168 246 K HA 0.022 4.342 4.320 0.000 0.000 0.201 246 K C 0.618 177.189 176.600 -0.049 0.000 1.049 246 K CA 0.595 56.857 56.287 -0.042 0.000 0.974 246 K CB 0.194 32.673 32.500 -0.035 0.000 0.792 246 K HN 0.823 nan 8.250 nan 0.000 0.463 247 Q N -0.372 119.403 119.800 -0.043 0.000 2.472 247 Q HA 0.304 4.645 4.340 0.000 0.000 0.281 247 Q C -1.714 174.254 176.000 -0.052 0.000 0.997 247 Q CA -1.142 54.626 55.803 -0.059 0.000 0.828 247 Q CB 1.500 30.212 28.738 -0.043 0.000 1.443 247 Q HN 0.005 nan 8.270 nan 0.000 0.390 248 R N 2.324 122.747 120.500 -0.128 0.000 2.310 248 R HA 0.498 4.838 4.340 0.000 0.000 0.324 248 R C -1.043 175.132 176.300 -0.208 0.000 0.955 248 R CA -0.379 55.629 56.100 -0.153 0.000 0.830 248 R CB 1.011 31.184 30.300 -0.211 0.000 1.154 248 R HN 0.680 nan 8.270 nan 0.000 0.458 249 I N 6.398 126.819 120.570 -0.248 0.000 2.365 249 I HA 0.314 4.484 4.170 0.000 0.000 0.291 249 I C -0.033 175.974 176.117 -0.183 0.000 1.004 249 I CA -0.513 60.617 61.300 -0.282 0.000 1.311 249 I CB 1.271 38.972 38.000 -0.498 0.000 1.401 249 I HN 0.686 nan 8.210 nan 0.000 0.491 250 I N 5.532 126.078 120.570 -0.040 0.000 2.497 250 I HA 0.503 4.673 4.170 0.000 0.000 0.284 250 I C 0.119 176.314 176.117 0.130 0.000 1.060 250 I CA -0.257 61.092 61.300 0.082 0.000 1.071 250 I CB 2.032 40.184 38.000 0.252 0.000 1.216 250 I HN 0.630 nan 8.210 nan 0.000 0.442 251 G N 4.872 113.735 108.800 0.104 0.000 2.694 251 G HA2 0.840 4.800 3.960 0.000 0.000 0.290 251 G HA3 0.840 4.800 3.960 0.000 0.000 0.290 251 G C -1.181 173.678 174.900 -0.069 0.000 1.386 251 G CA -0.625 44.511 45.100 0.060 0.000 0.872 251 G HN 0.496 nan 8.290 nan 0.000 0.475 252 V N -2.974 116.808 119.914 -0.219 0.000 3.202 252 V HA 1.081 5.201 4.120 0.000 0.000 0.306 252 V C 0.213 175.901 176.094 -0.678 0.000 1.283 252 V CA -0.010 61.963 62.300 -0.546 0.000 1.065 252 V CB 1.356 33.017 31.823 -0.269 0.000 1.079 252 V HN 2.222 nan 8.190 nan 0.000 0.448 253 G N 0.566 108.781 108.800 -0.975 0.000 2.341 253 G HA2 0.566 4.527 3.960 0.000 0.000 0.299 253 G HA3 0.566 4.527 3.960 0.000 0.000 0.299 253 G C -1.609 173.215 174.900 -0.126 0.000 1.274 253 G CA -0.129 44.700 45.100 -0.452 0.000 0.853 253 G HN 1.292 nan 8.290 nan 0.000 0.493 254 E N -1.063 119.303 120.200 0.277 0.000 2.235 254 E HA 0.646 4.996 4.350 0.000 0.000 0.265 254 E C -1.067 175.749 176.600 0.359 0.000 0.940 254 E CA -0.998 55.589 56.400 0.311 0.000 0.819 254 E CB 2.696 32.501 29.700 0.176 0.000 1.206 254 E HN 0.269 nan 8.360 nan 0.000 0.409 255 V N 2.986 122.961 119.914 0.102 0.000 2.318 255 V HA 0.287 4.407 4.120 0.000 0.000 0.271 255 V C -0.216 175.811 176.094 -0.111 0.000 1.030 255 V CA -0.428 61.847 62.300 -0.042 0.000 0.844 255 V CB -0.136 31.515 31.823 -0.287 0.000 1.015 255 V HN 0.536 nan 8.190 nan 0.000 0.460 256 L N 2.742 123.979 121.223 0.023 0.000 2.286 256 L HA 0.607 4.947 4.340 0.000 0.000 0.265 256 L C 0.201 177.032 176.870 -0.064 0.000 1.012 256 L CA -0.677 54.118 54.840 -0.075 0.000 0.818 256 L CB 1.773 43.696 42.059 -0.228 0.000 1.337 256 L HN 0.457 nan 8.230 nan 0.000 0.438 257 D N 1.122 121.452 120.400 -0.118 0.000 2.317 257 D HA 0.053 4.693 4.640 0.000 0.000 0.252 257 D C 0.588 176.836 176.300 -0.086 0.000 1.174 257 D CA -0.328 53.610 54.000 -0.104 0.000 0.866 257 D CB 1.060 41.800 40.800 -0.099 0.000 1.127 257 D HN 0.512 nan 8.370 nan 0.000 0.467 258 R N 3.003 123.497 120.500 -0.009 0.000 2.340 258 R HA 0.132 4.472 4.340 0.000 0.000 0.215 258 R C 1.198 177.501 176.300 0.006 0.000 1.017 258 R CA 0.462 56.596 56.100 0.055 0.000 1.111 258 R CB -0.214 30.190 30.300 0.173 0.000 1.049 258 R HN 0.550 nan 8.270 nan 0.000 0.490 259 G N 1.178 109.959 108.800 -0.032 0.000 2.284 259 G HA2 -0.353 3.607 3.960 0.000 0.000 0.247 259 G HA3 -0.353 3.607 3.960 0.000 0.000 0.247 259 G C 0.578 175.475 174.900 -0.006 0.000 1.012 259 G CA 0.421 45.507 45.100 -0.023 0.000 0.618 259 G HN 0.478 nan 8.290 nan 0.000 0.521 260 D N 0.869 121.271 120.400 0.002 0.000 2.349 260 D HA 0.191 4.831 4.640 0.000 0.000 0.224 260 D C 1.120 177.426 176.300 0.010 0.000 1.029 260 D CA 1.000 55.009 54.000 0.014 0.000 0.879 260 D CB -0.253 40.562 40.800 0.025 0.000 0.906 260 D HN 0.670 nan 8.370 nan 0.000 0.528 261 E N -0.857 119.333 120.200 -0.017 0.000 2.513 261 E HA -0.177 4.174 4.350 0.000 0.000 0.257 261 E C -1.330 175.208 176.600 -0.103 0.000 1.098 261 E CA 0.042 56.430 56.400 -0.020 0.000 0.752 261 E CB -1.106 28.626 29.700 0.053 0.000 1.324 261 E HN 0.049 nan 8.360 nan 0.000 0.403 262 V N 1.226 121.009 119.914 -0.219 0.000 2.588 262 V HA 0.510 4.630 4.120 0.000 0.000 0.304 262 V C -2.091 173.724 176.094 -0.465 0.000 1.042 262 V CA -1.387 60.612 62.300 -0.502 0.000 0.877 262 V CB 1.862 33.550 31.823 -0.225 0.000 0.996 262 V HN 0.094 nan 8.190 nan 0.000 0.425 263 P HA 0.282 nan 4.420 nan 0.000 0.276 263 P C -0.550 176.648 177.300 -0.169 0.000 1.230 263 P CA 0.134 63.037 63.100 -0.328 0.000 0.776 263 P CB 1.462 33.063 31.700 -0.165 0.000 0.888 264 S N 1.951 117.601 115.700 -0.082 0.000 2.556 264 S HA 0.523 4.993 4.470 0.000 0.000 0.271 264 S C -0.641 173.811 174.600 -0.247 0.000 1.135 264 S CA -0.752 57.351 58.200 -0.163 0.000 0.858 264 S CB 0.739 63.859 63.200 -0.132 0.000 1.114 264 S HN 0.236 nan 8.310 nan 0.000 0.468 265 L N 2.730 123.609 121.223 -0.574 0.000 2.375 265 L HA 0.596 4.936 4.340 0.000 0.000 0.271 265 L C -1.266 175.145 176.870 -0.766 0.000 1.107 265 L CA -0.329 54.139 54.840 -0.619 0.000 0.806 265 L CB 0.484 41.883 42.059 -1.101 0.000 1.146 265 L HN 0.598 nan 8.230 nan 0.000 0.447 266 F N 1.946 121.954 119.950 0.096 0.000 2.745 266 F HA 0.356 4.883 4.527 0.000 0.000 0.343 266 F C 0.165 176.120 175.800 0.260 0.000 1.196 266 F CA -0.659 57.406 58.000 0.108 0.000 1.021 266 F CB 1.441 40.451 39.000 0.017 0.000 1.297 266 F HN 0.304 nan 8.300 nan 0.000 0.486 267 M N 2.023 121.803 119.600 0.299 0.000 2.249 267 M HA 0.127 4.607 4.480 0.000 0.000 0.340 267 M C 1.132 177.492 176.300 0.100 0.000 1.166 267 M CA 0.748 56.155 55.300 0.179 0.000 1.115 267 M CB 0.950 33.611 32.600 0.101 0.000 1.606 267 M HN 0.844 nan 8.290 nan 0.000 0.448 268 T N -1.762 112.806 114.554 0.023 0.000 2.992 268 T HA 0.195 4.545 4.350 0.000 0.000 0.255 268 T C 0.214 174.920 174.700 0.011 0.000 0.938 268 T CA -0.303 61.812 62.100 0.024 0.000 0.895 268 T CB 0.418 69.297 68.868 0.019 0.000 1.221 268 T HN 0.589 nan 8.240 nan 0.000 0.512 269 N N 1.189 119.883 118.700 -0.009 0.000 2.542 269 N HA 0.446 5.186 4.740 0.000 0.000 0.288 269 N C -1.398 174.129 175.510 0.028 0.000 1.115 269 N CA -0.218 52.839 53.050 0.011 0.000 0.924 269 N CB 2.478 40.961 38.487 -0.006 0.000 1.526 269 N HN 0.323 nan 8.380 nan 0.000 0.515 270 V N 0.529 120.483 119.914 0.066 0.000 3.001 270 V HA 0.831 4.951 4.120 0.000 0.000 0.314 270 V C -1.128 175.077 176.094 0.186 0.000 1.099 270 V CA -0.873 61.484 62.300 0.096 0.000 0.989 270 V CB 2.441 34.294 31.823 0.051 0.000 1.040 270 V HN 0.678 nan 8.190 nan 0.000 0.434 271 W N 2.952 124.236 121.300 -0.027 0.000 3.036 271 W HA 0.697 5.357 4.660 0.000 0.000 0.337 271 W C -0.536 175.963 176.519 -0.034 0.000 1.055 271 W CA -0.216 57.114 57.345 -0.026 0.000 1.248 271 W CB 1.685 31.130 29.460 -0.026 0.000 1.335 271 W HN 0.925 nan 8.180 nan 0.000 0.446 272 T N 4.398 118.550 114.554 -0.670 0.000 2.749 272 T HA 0.570 4.921 4.350 0.000 0.000 0.287 272 T C -2.543 171.416 174.700 -1.235 0.000 0.970 272 T CA -2.025 59.609 62.100 -0.777 0.000 0.980 272 T CB 1.405 70.044 68.868 -0.380 0.000 0.924 272 T HN 0.206 nan 8.240 nan 0.000 0.456 273 P HA 0.187 nan 4.420 nan 0.000 0.271 273 P C -1.381 175.669 177.300 -0.417 0.000 1.216 273 P CA -1.449 61.087 63.100 -0.940 0.000 0.771 273 P CB 0.289 31.605 31.700 -0.639 0.000 0.864 274 P HA -0.225 nan 4.420 nan 0.000 0.214 274 P C 0.244 177.480 177.300 -0.106 0.000 1.169 274 P CA 1.771 64.800 63.100 -0.118 0.000 0.908 274 P CB 0.028 31.707 31.700 -0.036 0.000 0.791 275 N N -0.689 117.959 118.700 -0.086 0.000 2.558 275 N HA 0.198 4.938 4.740 0.000 0.000 0.242 275 N C -2.079 173.366 175.510 -0.108 0.000 0.979 275 N CA -2.595 50.410 53.050 -0.074 0.000 0.931 275 N CB 0.857 39.326 38.487 -0.030 0.000 1.122 275 N HN -0.208 nan 8.380 nan 0.000 0.508 276 P HA -0.085 nan 4.420 nan 0.000 0.220 276 P C 0.480 177.667 177.300 -0.188 0.000 1.144 276 P CA 1.085 64.088 63.100 -0.161 0.000 0.800 276 P CB 0.295 31.919 31.700 -0.127 0.000 0.772 277 N N -1.636 116.986 118.700 -0.130 0.000 2.463 277 N HA -0.026 4.714 4.740 0.000 0.000 0.181 277 N C 1.176 176.610 175.510 -0.127 0.000 1.078 277 N CA 1.353 54.334 53.050 -0.115 0.000 0.902 277 N CB -0.080 38.399 38.487 -0.013 0.000 0.970 277 N HN 0.323 nan 8.380 nan 0.000 0.451 278 T N -2.190 112.296 114.554 -0.114 0.000 3.037 278 T HA 0.142 4.492 4.350 0.000 0.000 0.251 278 T C 0.872 175.559 174.700 -0.021 0.000 1.079 278 T CA -0.068 62.047 62.100 0.026 0.000 1.067 278 T CB 0.040 68.948 68.868 0.067 0.000 0.948 278 T HN -0.218 nan 8.240 nan 0.000 0.496 279 V N 1.189 120.933 119.914 -0.283 0.000 2.472 279 V HA 0.662 4.782 4.120 0.000 0.000 0.290 279 V C -1.096 174.698 176.094 -0.500 0.000 1.037 279 V CA -1.253 60.931 62.300 -0.194 0.000 0.908 279 V CB 0.430 32.199 31.823 -0.090 0.000 0.985 279 V HN 0.346 nan 8.190 nan 0.000 0.454 280 Y N 1.262 121.544 120.300 -0.029 0.000 2.571 280 Y HA 0.531 5.081 4.550 0.000 0.000 0.341 280 Y C 0.512 176.381 175.900 -0.051 0.000 1.076 280 Y CA -0.945 57.064 58.100 -0.151 0.000 1.029 280 Y CB 1.436 39.756 38.460 -0.234 0.000 1.308 280 Y HN 0.738 nan 8.280 nan 0.000 0.461 281 H N -1.047 118.142 119.070 0.199 0.000 2.713 281 H HA -0.211 4.345 4.556 0.000 0.000 0.311 281 H C -0.111 175.306 175.328 0.148 0.000 1.175 281 H CA 0.279 56.436 56.048 0.181 0.000 1.143 281 H CB -1.641 28.243 29.762 0.203 0.000 1.434 281 H HN 0.594 nan 8.280 nan 0.000 0.418 282 c N 0.630 119.332 118.600 0.169 0.000 2.702 282 c HA 0.300 4.870 4.570 0.000 0.000 0.411 282 c C 1.421 175.622 174.090 0.185 0.000 1.286 282 c CA 0.436 56.853 56.329 0.146 0.000 1.979 282 c CB 0.878 43.442 42.510 0.089 0.000 2.728 282 c HN 0.660 nan 8.230 nan 0.000 0.652 283 S N 0.521 116.361 115.700 0.233 0.000 2.540 283 S HA 0.770 5.241 4.470 0.000 0.000 0.275 283 S C -0.957 173.960 174.600 0.528 0.000 1.123 283 S CA -0.262 58.161 58.200 0.371 0.000 0.907 283 S CB 1.361 64.860 63.200 0.499 0.000 1.081 283 S HN 1.132 nan 8.310 nan 0.000 0.476 284 A N 2.507 125.609 122.820 0.469 0.000 2.356 284 A HA 0.834 5.155 4.320 0.000 0.000 0.310 284 A C -0.779 177.082 177.584 0.463 0.000 1.075 284 A CA -0.680 51.659 52.037 0.505 0.000 0.746 284 A CB 1.432 20.595 19.000 0.272 0.000 1.221 284 A HN 1.452 nan 8.150 nan 0.000 0.443 285 V N 2.715 122.873 119.914 0.407 0.000 2.841 285 V HA 0.753 4.873 4.120 0.000 0.000 0.310 285 V C -1.567 174.552 176.094 0.042 0.000 1.090 285 V CA -0.748 61.646 62.300 0.157 0.000 0.930 285 V CB 1.669 33.324 31.823 -0.280 0.000 1.014 285 V HN 1.100 nan 8.190 nan 0.000 0.425 286 Y N 5.563 125.587 120.300 -0.460 0.000 2.334 286 Y HA 0.578 5.128 4.550 0.000 0.000 0.328 286 Y C 0.525 176.342 175.900 -0.137 0.000 1.130 286 Y CA 0.457 58.168 58.100 -0.648 0.000 1.163 286 Y CB 2.101 39.991 38.460 -0.950 0.000 1.207 286 Y HN 0.921 nan 8.280 nan 0.000 0.471 287 N N 2.055 120.275 118.700 -0.800 0.000 3.013 287 N HA 0.100 4.840 4.740 0.000 0.000 0.250 287 N C -1.201 173.890 175.510 -0.697 0.000 0.997 287 N CA 0.282 53.010 53.050 -0.536 0.000 1.052 287 N CB 0.532 38.929 38.487 -0.150 0.000 1.663 287 N HN 0.602 nan 8.380 nan 0.000 0.641 288 N N 1.061 119.461 118.700 -0.499 0.000 2.726 288 N HA 0.179 4.919 4.740 0.000 0.000 0.253 288 N C -1.239 174.100 175.510 -0.286 0.000 1.530 288 N CA 0.157 53.059 53.050 -0.247 0.000 0.772 288 N CB 0.307 38.791 38.487 -0.004 0.000 1.220 288 N HN 0.163 nan 8.380 nan 0.000 0.508 289 E N -0.283 119.690 120.200 -0.379 0.000 3.496 289 E HA -0.229 4.122 4.350 0.000 0.000 0.300 289 E C -0.914 175.176 176.600 -0.850 0.000 0.877 289 E CA 1.036 57.133 56.400 -0.504 0.000 1.050 289 E CB -1.655 27.752 29.700 -0.488 0.000 1.532 289 E HN 0.384 nan 8.360 nan 0.000 0.447 290 F N -0.231 119.483 119.950 -0.394 0.000 2.561 290 F HA 0.448 4.976 4.527 0.000 0.000 0.313 290 F C 0.114 175.695 175.800 -0.365 0.000 1.126 290 F CA -0.861 56.878 58.000 -0.434 0.000 0.918 290 F CB 1.113 39.757 39.000 -0.593 0.000 1.199 290 F HN -0.189 nan 8.300 nan 0.000 0.444 291 Y N 2.013 122.293 120.300 -0.034 0.000 2.310 291 Y HA 0.440 4.990 4.550 0.000 0.000 0.326 291 Y C -0.907 174.924 175.900 -0.114 0.000 1.151 291 Y CA -0.428 57.716 58.100 0.073 0.000 1.195 291 Y CB 1.086 39.613 38.460 0.112 0.000 1.210 291 Y HN 0.450 nan 8.280 nan 0.000 0.483 292 Y N 2.783 123.295 120.300 0.354 0.000 2.345 292 Y HA 0.461 5.011 4.550 0.000 0.000 0.331 292 Y C -0.773 175.364 175.900 0.395 0.000 0.959 292 Y CA -1.067 57.200 58.100 0.278 0.000 1.204 292 Y CB 1.171 39.794 38.460 0.271 0.000 1.135 292 Y HN 0.167 nan 8.280 nan 0.000 0.477 293 V N 5.632 125.728 119.914 0.303 0.000 2.328 293 V HA 0.241 4.361 4.120 0.000 0.000 0.278 293 V C -0.512 175.630 176.094 0.080 0.000 1.021 293 V CA -0.694 61.753 62.300 0.246 0.000 0.838 293 V CB 1.126 33.040 31.823 0.151 0.000 0.999 293 V HN 0.516 nan 8.190 nan 0.000 0.447 294 L N 6.900 128.106 121.223 -0.027 0.000 2.265 294 L HA 0.655 4.996 4.340 0.000 0.000 0.289 294 L C -0.200 176.633 176.870 -0.062 0.000 1.033 294 L CA 0.443 55.125 54.840 -0.263 0.000 0.814 294 L CB 0.541 42.061 42.059 -0.898 0.000 1.203 294 L HN 0.741 nan 8.230 nan 0.000 0.423 295 c N 3.314 121.922 118.600 0.014 0.000 2.595 295 c HA 0.907 5.477 4.570 0.000 0.000 0.338 295 c C 0.603 174.792 174.090 0.165 0.000 1.219 295 c CA -0.867 55.528 56.329 0.110 0.000 1.811 295 c CB 1.247 43.834 42.510 0.127 0.000 2.313 295 c HN 0.988 nan 8.230 nan 0.000 0.499 296 A N 0.876 123.837 122.820 0.235 0.000 2.316 296 A HA 0.660 4.980 4.320 0.000 0.000 0.284 296 A C -0.615 177.201 177.584 0.386 0.000 1.115 296 A CA -0.159 52.090 52.037 0.354 0.000 0.812 296 A CB 0.239 19.326 19.000 0.145 0.000 1.064 296 A HN 0.776 nan 8.150 nan 0.000 0.489 297 V N 1.839 122.051 119.914 0.498 0.000 2.409 297 V HA 0.638 4.758 4.120 0.000 0.000 0.291 297 V C 0.172 176.627 176.094 0.601 0.000 1.020 297 V CA -0.237 62.315 62.300 0.420 0.000 0.848 297 V CB 1.169 33.143 31.823 0.252 0.000 0.990 297 V HN 0.919 nan 8.190 nan 0.000 0.430 298 S N 2.598 118.616 115.700 0.530 0.000 2.548 298 S HA 0.546 5.016 4.470 0.000 0.000 0.276 298 S C 0.445 175.263 174.600 0.362 0.000 1.129 298 S CA 0.116 58.604 58.200 0.480 0.000 0.931 298 S CB 1.988 65.263 63.200 0.124 0.000 1.068 298 S HN 0.921 nan 8.310 nan 0.000 0.480 299 T N 0.713 115.423 114.554 0.260 0.000 3.129 299 T HA 0.193 4.543 4.350 0.000 0.000 0.267 299 T C 0.892 175.684 174.700 0.154 0.000 1.018 299 T CA 0.455 62.666 62.100 0.184 0.000 0.903 299 T CB -0.104 68.843 68.868 0.130 0.000 1.067 299 T HN 0.947 nan 8.240 nan 0.000 0.549 300 V N -2.056 117.950 119.914 0.154 0.000 3.159 300 V HA 0.766 4.886 4.120 0.000 0.000 0.333 300 V C 0.826 176.933 176.094 0.022 0.000 1.424 300 V CA -0.047 62.320 62.300 0.111 0.000 1.125 300 V CB -0.733 31.192 31.823 0.171 0.000 1.075 300 V HN 0.775 nan 8.190 nan 0.000 0.482 301 G N 0.914 109.715 108.800 0.002 0.000 2.587 301 G HA2 -0.212 3.748 3.960 0.000 0.000 0.212 301 G HA3 -0.212 3.748 3.960 0.000 0.000 0.212 301 G C -0.558 173.933 174.900 -0.681 0.000 1.327 301 G CA -0.017 45.020 45.100 -0.105 0.000 0.898 301 G HN 0.715 nan 8.290 nan 0.000 0.551 302 D N 1.322 121.363 120.400 -0.597 0.000 2.426 302 D HA 0.272 4.912 4.640 0.000 0.000 0.261 302 D C -0.533 175.473 176.300 -0.490 0.000 1.245 302 D CA -1.058 52.520 54.000 -0.703 0.000 0.917 302 D CB 0.977 41.683 40.800 -0.156 0.000 1.123 302 D HN 0.032 nan 8.370 nan 0.000 0.508 303 P HA -0.154 nan 4.420 nan 0.000 0.220 303 P C 1.545 178.627 177.300 -0.363 0.000 1.144 303 P CA 0.639 63.308 63.100 -0.719 0.000 0.800 303 P CB 0.298 31.123 31.700 -1.458 0.000 0.772 304 I N -1.506 118.967 120.570 -0.162 0.000 2.233 304 I HA -0.135 4.035 4.170 0.000 0.000 0.243 304 I C 2.196 178.310 176.117 -0.006 0.000 1.093 304 I CA 1.423 62.716 61.300 -0.012 0.000 1.380 304 I CB -1.279 36.777 38.000 0.094 0.000 1.067 304 I HN 0.007 nan 8.210 nan 0.000 0.413 305 L N 0.151 121.376 121.223 0.003 0.000 2.395 305 L HA -0.052 4.288 4.340 0.000 0.000 0.218 305 L C 0.836 177.684 176.870 -0.037 0.000 1.130 305 L CA 0.683 55.531 54.840 0.013 0.000 0.826 305 L CB -0.279 41.810 42.059 0.051 0.000 0.941 305 L HN 0.267 nan 8.230 nan 0.000 0.451 306 N N -0.939 117.720 118.700 -0.067 0.000 2.679 306 N HA 0.109 4.849 4.740 0.000 0.000 0.302 306 N C 0.721 176.227 175.510 -0.007 0.000 1.941 306 N CA 0.013 53.021 53.050 -0.070 0.000 0.875 306 N CB 0.688 39.126 38.487 -0.083 0.000 1.278 306 N HN -0.150 nan 8.380 nan 0.000 0.490 307 S N -0.734 114.981 115.700 0.025 0.000 2.353 307 S HA -0.154 4.316 4.470 0.000 0.000 0.222 307 S C 1.748 176.454 174.600 0.176 0.000 1.035 307 S CA 2.270 60.482 58.200 0.020 0.000 1.025 307 S CB -0.254 63.072 63.200 0.210 0.000 0.902 307 S HN 0.685 nan 8.310 nan 0.000 0.440 308 T N -0.984 113.790 114.554 0.366 0.000 3.007 308 T HA -0.032 4.319 4.350 0.000 0.000 0.270 308 T C 0.922 175.885 174.700 0.438 0.000 1.107 308 T CA 0.898 63.267 62.100 0.448 0.000 1.118 308 T CB -0.344 68.698 68.868 0.289 0.000 0.889 308 T HN 0.384 nan 8.240 nan 0.000 0.506 309 Y N -0.842 119.496 120.300 0.063 0.000 2.467 309 Y HA 0.441 4.991 4.550 0.000 0.000 0.250 309 Y C 0.303 176.249 175.900 0.076 0.000 1.155 309 Y CA -2.595 55.531 58.100 0.043 0.000 1.249 309 Y CB -0.154 38.324 38.460 0.030 0.000 1.146 309 Y HN 0.335 nan 8.280 nan 0.000 0.524 310 W N 1.216 122.512 121.300 -0.007 0.000 2.315 310 W HA 0.300 4.961 4.660 0.000 0.000 0.316 310 W C 1.377 177.832 176.519 -0.107 0.000 1.211 310 W CA -0.640 56.647 57.345 -0.097 0.000 1.201 310 W CB 1.270 30.599 29.460 -0.217 0.000 1.184 310 W HN -0.017 nan 8.180 nan 0.000 0.544 311 S N 3.203 118.481 115.700 -0.703 0.000 2.400 311 S HA -0.033 4.437 4.470 0.000 0.000 0.232 311 S C 1.650 175.651 174.600 -1.000 0.000 1.025 311 S CA 1.331 59.120 58.200 -0.685 0.000 0.993 311 S CB -0.751 62.149 63.200 -0.500 0.000 0.808 311 S HN 1.598 nan 8.310 nan 0.000 0.478 312 G N 1.043 108.553 108.800 -2.151 0.000 2.159 312 G HA2 -0.277 3.683 3.960 0.000 0.000 0.256 312 G HA3 -0.277 3.683 3.960 0.000 0.000 0.256 312 G C 0.156 174.246 174.900 -1.349 0.000 0.977 312 G CA 0.303 44.179 45.100 -2.039 0.000 0.652 312 G HN 0.830 nan 8.290 nan 0.000 0.531 313 S N 0.256 115.284 115.700 -1.120 0.000 2.488 313 S HA 0.632 5.103 4.470 0.000 0.000 0.278 313 S C 0.732 175.384 174.600 0.087 0.000 1.259 313 S CA -0.302 57.711 58.200 -0.312 0.000 1.061 313 S CB 0.194 63.294 63.200 -0.167 0.000 0.910 313 S HN 0.532 nan 8.310 nan 0.000 0.491 314 L N 4.753 126.016 121.223 0.067 0.000 2.298 314 L HA 0.762 5.102 4.340 0.000 0.000 0.268 314 L C 0.067 176.977 176.870 0.067 0.000 1.010 314 L CA -0.959 53.961 54.840 0.133 0.000 0.812 314 L CB 1.717 43.827 42.059 0.086 0.000 1.331 314 L HN 0.644 nan 8.230 nan 0.000 0.450 315 M N 2.038 121.662 119.600 0.039 0.000 2.426 315 M HA 0.433 4.913 4.480 0.000 0.000 0.289 315 M C -2.327 173.935 176.300 -0.064 0.000 1.168 315 M CA -0.423 54.877 55.300 0.000 0.000 0.933 315 M CB 2.649 35.278 32.600 0.047 0.000 1.750 315 M HN 0.713 nan 8.290 nan 0.000 0.494 316 M N 3.520 123.058 119.600 -0.103 0.000 2.253 316 M HA 0.539 5.019 4.480 0.000 0.000 0.314 316 M C -1.354 174.864 176.300 -0.137 0.000 1.019 316 M CA -0.083 55.134 55.300 -0.138 0.000 0.932 316 M CB 2.217 34.684 32.600 -0.220 0.000 1.606 316 M HN 0.794 nan 8.290 nan 0.000 0.430 317 T N 3.905 118.362 114.554 -0.162 0.000 2.929 317 T HA 0.543 4.893 4.350 0.000 0.000 0.284 317 T C -0.755 173.822 174.700 -0.205 0.000 1.014 317 T CA -0.759 61.168 62.100 -0.288 0.000 1.051 317 T CB 1.306 69.885 68.868 -0.481 0.000 1.028 317 T HN 0.660 nan 8.240 nan 0.000 0.485 318 R N 2.463 122.795 120.500 -0.280 0.000 2.521 318 R HA 0.434 4.774 4.340 0.000 0.000 0.295 318 R C -1.538 174.586 176.300 -0.292 0.000 1.183 318 R CA -0.504 55.356 56.100 -0.400 0.000 0.957 318 R CB 0.277 30.214 30.300 -0.605 0.000 1.171 318 R HN 0.562 nan 8.270 nan 0.000 0.494 319 L N 3.347 124.475 121.223 -0.159 0.000 2.307 319 L HA 0.576 4.917 4.340 0.000 0.000 0.282 319 L C 0.555 177.446 176.870 0.034 0.000 1.051 319 L CA -0.891 53.918 54.840 -0.052 0.000 0.804 319 L CB 1.769 43.809 42.059 -0.032 0.000 1.197 319 L HN 0.587 nan 8.230 nan 0.000 0.431 320 A N 2.349 125.150 122.820 -0.032 0.000 2.488 320 A HA 0.316 4.636 4.320 0.000 0.000 0.249 320 A C 1.158 178.616 177.584 -0.210 0.000 1.083 320 A CA -0.193 51.657 52.037 -0.312 0.000 0.768 320 A CB 0.564 19.320 19.000 -0.407 0.000 1.017 320 A HN 0.779 nan 8.150 nan 0.000 0.496 321 V N 0.394 120.127 119.914 -0.302 0.000 2.667 321 V HA 0.062 4.182 4.120 0.000 0.000 0.252 321 V C 0.736 176.723 176.094 -0.178 0.000 1.065 321 V CA 1.538 63.678 62.300 -0.267 0.000 1.083 321 V CB -0.790 30.671 31.823 -0.604 0.000 0.692 321 V HN 0.668 nan 8.190 nan 0.000 0.468 322 K N 1.565 121.869 120.400 -0.161 0.000 2.562 322 K HA 0.454 4.774 4.320 0.000 0.000 0.206 322 K C -2.789 173.841 176.600 0.049 0.000 1.033 322 K CA -1.872 54.397 56.287 -0.030 0.000 1.029 322 K CB 1.373 33.868 32.500 -0.008 0.000 1.393 322 K HN 0.267 nan 8.250 nan 0.000 0.539 323 P HA -0.108 nan 4.420 nan 0.000 0.261 323 P C -0.549 176.821 177.300 0.117 0.000 1.173 323 P CA 0.174 63.348 63.100 0.123 0.000 0.760 323 P CB 0.497 32.240 31.700 0.072 0.000 0.783 324 K N 1.820 122.314 120.400 0.156 0.000 2.218 324 K HA 0.206 4.527 4.320 0.000 0.000 0.276 324 K C 0.199 176.810 176.600 0.019 0.000 1.022 324 K CA -0.308 55.974 56.287 -0.008 0.000 0.946 324 K CB 0.373 32.744 32.500 -0.216 0.000 1.000 324 K HN 0.372 nan 8.250 nan 0.000 0.468 325 S N 3.921 119.616 115.700 -0.008 0.000 3.902 325 S HA 0.008 4.479 4.470 0.000 0.000 0.176 325 S C -0.663 173.940 174.600 0.006 0.000 1.153 325 S CA -0.355 57.847 58.200 0.004 0.000 0.954 325 S CB -1.328 61.869 63.200 -0.005 0.000 1.530 325 S HN 0.862 nan 8.310 nan 0.000 0.445 326 N N -0.244 118.473 118.700 0.028 0.000 3.585 326 N HA -0.118 4.622 4.740 0.000 0.000 0.280 326 N C 0.442 175.966 175.510 0.023 0.000 1.982 326 N CA 0.251 53.323 53.050 0.037 0.000 2.260 326 N CB -0.894 37.612 38.487 0.031 0.000 0.635 326 N HN 0.650 nan 8.380 nan 0.000 0.546 327 G N 0.881 109.711 108.800 0.051 0.000 2.597 327 G HA2 0.531 4.491 3.960 0.000 0.000 0.196 327 G HA3 0.531 4.491 3.960 0.000 0.000 0.196 327 G C 0.514 175.453 174.900 0.066 0.000 1.176 327 G CA 0.673 45.795 45.100 0.036 0.000 0.747 327 G HN 1.270 nan 8.290 nan 0.000 0.821 328 G N -0.731 108.128 108.800 0.098 0.000 2.788 328 G HA2 0.437 4.397 3.960 0.000 0.000 0.301 328 G HA3 0.437 4.397 3.960 0.000 0.000 0.301 328 G C 0.949 175.922 174.900 0.122 0.000 1.000 328 G CA 0.675 45.830 45.100 0.090 0.000 1.267 328 G HN 1.866 nan 8.290 nan 0.000 0.578 329 G N -0.137 108.746 108.800 0.137 0.000 2.232 329 G HA2 -0.263 3.697 3.960 0.000 0.000 0.226 329 G HA3 -0.263 3.697 3.960 0.000 0.000 0.226 329 G C 1.143 176.135 174.900 0.153 0.000 0.996 329 G CA 1.223 46.422 45.100 0.165 0.000 0.626 329 G HN 1.785 nan 8.290 nan 0.000 0.509 330 Y N 2.333 122.684 120.300 0.085 0.000 2.062 330 Y HA -0.078 4.472 4.550 0.000 0.000 0.272 330 Y C 2.763 178.787 175.900 0.207 0.000 1.117 330 Y CA 2.639 60.839 58.100 0.166 0.000 1.095 330 Y CB -0.504 38.033 38.460 0.129 0.000 0.985 330 Y HN 0.264 nan 8.280 nan 0.000 0.479 331 N N 0.268 119.120 118.700 0.253 0.000 2.060 331 N HA -0.193 4.547 4.740 0.000 0.000 0.195 331 N C 0.045 175.570 175.510 0.025 0.000 1.028 331 N CA 1.637 54.759 53.050 0.120 0.000 0.861 331 N CB -0.367 38.206 38.487 0.143 0.000 1.029 331 N HN 0.498 nan 8.380 nan 0.000 0.428 332 Q N -1.316 118.493 119.800 0.015 0.000 2.372 332 Q HA 0.469 4.809 4.340 0.000 0.000 0.273 332 Q C -1.559 174.403 176.000 -0.062 0.000 1.078 332 Q CA -0.464 55.291 55.803 -0.081 0.000 0.806 332 Q CB 2.667 31.341 28.738 -0.105 0.000 1.332 332 Q HN 0.346 nan 8.270 nan 0.000 0.435 333 H N 0.391 119.294 119.070 -0.279 0.000 3.085 333 H HA 0.317 4.873 4.556 0.000 0.000 0.356 333 H C -1.682 173.474 175.328 -0.287 0.000 1.178 333 H CA -0.415 55.486 56.048 -0.246 0.000 1.214 333 H CB 1.406 31.024 29.762 -0.240 0.000 1.881 333 H HN 0.430 nan 8.280 nan 0.000 0.538 334 Q N 3.512 122.909 119.800 -0.672 0.000 2.365 334 Q HA 0.450 4.790 4.340 0.000 0.000 0.269 334 Q C -1.400 174.412 176.000 -0.313 0.000 1.061 334 Q CA -1.276 54.284 55.803 -0.404 0.000 0.816 334 Q CB 3.142 31.675 28.738 -0.341 0.000 1.325 334 Q HN 0.401 nan 8.270 nan 0.000 0.446 335 L N -0.011 121.146 121.223 -0.110 0.000 2.381 335 L HA 0.587 4.927 4.340 0.000 0.000 0.268 335 L C 0.412 177.264 176.870 -0.030 0.000 0.997 335 L CA -0.356 54.473 54.840 -0.018 0.000 0.818 335 L CB 1.509 43.620 42.059 0.088 0.000 1.310 335 L HN 0.805 nan 8.230 nan 0.000 0.416 336 A N 2.104 124.918 122.820 -0.010 0.000 2.303 336 A HA 0.432 4.752 4.320 0.000 0.000 0.217 336 A C 0.455 178.041 177.584 0.004 0.000 1.205 336 A CA -0.082 51.951 52.037 -0.008 0.000 0.875 336 A CB -0.005 18.990 19.000 -0.009 0.000 0.910 336 A HN 0.624 nan 8.150 nan 0.000 0.501 337 L N 0.049 121.286 121.223 0.023 0.000 3.162 337 L HA -0.172 4.168 4.340 0.000 0.000 0.673 337 L C 0.785 177.671 176.870 0.027 0.000 1.045 337 L CA -0.106 54.758 54.840 0.039 0.000 1.297 337 L CB -1.078 40.990 42.059 0.015 0.000 1.732 337 L HN 0.520 nan 8.230 nan 0.000 0.855 338 R N 1.204 121.726 120.500 0.036 0.000 2.051 338 R HA 0.083 4.424 4.340 0.000 0.000 0.225 338 R C 1.185 177.495 176.300 0.017 0.000 1.155 338 R CA 1.491 57.601 56.100 0.018 0.000 0.945 338 R CB -0.268 30.043 30.300 0.018 0.000 0.840 338 R HN 0.733 nan 8.270 nan 0.000 0.432 339 S N 0.513 116.233 115.700 0.032 0.000 2.565 339 S HA 0.657 5.127 4.470 0.000 0.000 0.290 339 S C 0.115 174.746 174.600 0.052 0.000 1.150 339 S CA -0.711 57.508 58.200 0.032 0.000 1.058 339 S CB 1.460 64.677 63.200 0.027 0.000 1.032 339 S HN 0.188 nan 8.310 nan 0.000 0.510 340 I N 1.395 121.996 120.570 0.052 0.000 2.603 340 I HA 0.186 4.356 4.170 0.000 0.000 0.276 340 I C -0.432 175.740 176.117 0.092 0.000 1.133 340 I CA -0.217 61.129 61.300 0.076 0.000 1.070 340 I CB 1.515 39.550 38.000 0.058 0.000 1.215 340 I HN 0.722 nan 8.210 nan 0.000 0.487 341 E N 6.441 126.704 120.200 0.106 0.000 2.271 341 E HA -0.017 4.333 4.350 0.000 0.000 0.255 341 E C 0.613 177.325 176.600 0.186 0.000 1.177 341 E CA 0.228 56.702 56.400 0.123 0.000 0.946 341 E CB 0.510 30.275 29.700 0.109 0.000 1.009 341 E HN 0.524 nan 8.360 nan 0.000 0.451 342 K N 2.697 123.209 120.400 0.187 0.000 2.483 342 K HA 0.191 4.511 4.320 0.000 0.000 0.206 342 K C 0.992 177.782 176.600 0.317 0.000 1.086 342 K CA 0.082 56.522 56.287 0.254 0.000 1.052 342 K CB 0.689 33.288 32.500 0.164 0.000 0.904 342 K HN 0.525 nan 8.250 nan 0.000 0.557 343 G N 3.075 112.017 108.800 0.238 0.000 2.672 343 G HA2 -0.415 3.545 3.960 0.000 0.000 0.324 343 G HA3 -0.415 3.545 3.960 0.000 0.000 0.324 343 G C 0.554 175.526 174.900 0.120 0.000 1.286 343 G CA 0.721 45.938 45.100 0.196 0.000 1.004 343 G HN 0.427 nan 8.290 nan 0.000 0.548 344 R N -0.203 120.311 120.500 0.024 0.000 2.313 344 R HA 0.220 4.560 4.340 0.000 0.000 0.199 344 R C -0.049 176.132 176.300 -0.198 0.000 0.958 344 R CA 0.081 56.108 56.100 -0.121 0.000 1.047 344 R CB 0.007 30.179 30.300 -0.213 0.000 0.955 344 R HN 0.416 nan 8.270 nan 0.000 0.481 345 Y N 0.291 120.661 120.300 0.116 0.000 2.327 345 Y HA 0.014 4.565 4.550 0.000 0.000 0.336 345 Y C 1.252 177.196 175.900 0.073 0.000 1.035 345 Y CA -0.789 57.361 58.100 0.084 0.000 1.165 345 Y CB 0.872 39.326 38.460 -0.011 0.000 1.181 345 Y HN -0.130 nan 8.280 nan 0.000 0.494 346 D N 2.258 122.803 120.400 0.241 0.000 2.088 346 D HA -0.129 4.511 4.640 0.000 0.000 0.191 346 D C -0.033 176.318 176.300 0.085 0.000 0.992 346 D CA 1.687 55.794 54.000 0.180 0.000 0.831 346 D CB 0.345 41.337 40.800 0.319 0.000 0.973 346 D HN 0.539 nan 8.370 nan 0.000 0.447 347 K N -1.151 119.284 120.400 0.059 0.000 2.295 347 K HA 0.658 4.978 4.320 0.000 0.000 0.239 347 K C -1.141 175.598 176.600 0.232 0.000 0.991 347 K CA -0.852 55.452 56.287 0.027 0.000 0.845 347 K CB 3.365 35.737 32.500 -0.213 0.000 1.197 347 K HN -0.233 nan 8.250 nan 0.000 0.441 348 V N 2.373 122.413 119.914 0.209 0.000 2.817 348 V HA 0.518 4.638 4.120 0.000 0.000 0.303 348 V C -1.333 174.905 176.094 0.240 0.000 1.151 348 V CA -0.668 61.663 62.300 0.053 0.000 0.929 348 V CB 1.783 33.534 31.823 -0.120 0.000 1.030 348 V HN 0.916 nan 8.190 nan 0.000 0.427 349 M N 5.253 124.952 119.600 0.166 0.000 2.603 349 M HA 0.759 5.239 4.480 0.000 0.000 0.275 349 M C -3.158 173.228 176.300 0.144 0.000 1.226 349 M CA -1.676 53.754 55.300 0.217 0.000 0.870 349 M CB 2.854 35.595 32.600 0.234 0.000 1.716 349 M HN 0.307 nan 8.290 nan 0.000 0.482 350 P HA 0.041 nan 4.420 nan 0.000 0.267 350 P C -1.753 175.725 177.300 0.297 0.000 1.205 350 P CA 0.513 63.753 63.100 0.233 0.000 0.765 350 P CB 0.110 31.912 31.700 0.171 0.000 0.828 351 Y N 2.924 123.301 120.300 0.130 0.000 2.563 351 Y HA 0.520 5.071 4.550 0.000 0.000 0.351 351 Y C -0.029 175.943 175.900 0.120 0.000 1.087 351 Y CA -0.339 57.798 58.100 0.062 0.000 1.272 351 Y CB 0.785 39.229 38.460 -0.027 0.000 1.095 351 Y HN 0.789 nan 8.280 nan 0.000 0.620 352 G N 3.551 112.435 108.800 0.141 0.000 2.329 352 G HA2 0.112 4.072 3.960 0.000 0.000 0.308 352 G HA3 0.112 4.072 3.960 0.000 0.000 0.308 352 G C -2.789 172.171 174.900 0.100 0.000 1.587 352 G CA -0.876 44.255 45.100 0.052 0.000 0.978 352 G HN 0.059 nan 8.290 nan 0.000 0.685 353 P HA 0.010 nan 4.420 nan 0.000 0.214 353 P C 1.022 178.414 177.300 0.153 0.000 1.163 353 P CA 2.159 65.276 63.100 0.028 0.000 0.883 353 P CB 0.136 31.816 31.700 -0.034 0.000 0.788 354 S N -3.588 112.233 115.700 0.202 0.000 2.565 354 S HA 0.725 5.195 4.470 0.000 0.000 0.269 354 S C -0.365 174.375 174.600 0.233 0.000 1.153 354 S CA -0.349 57.998 58.200 0.246 0.000 0.835 354 S CB 1.683 65.043 63.200 0.266 0.000 1.122 354 S HN 0.229 nan 8.310 nan 0.000 0.462 355 G N 0.291 109.189 108.800 0.164 0.000 3.243 355 G HA2 0.813 4.773 3.960 0.000 0.000 0.248 355 G HA3 0.813 4.773 3.960 0.000 0.000 0.248 355 G C -0.746 174.230 174.900 0.127 0.000 1.267 355 G CA -0.593 44.584 45.100 0.129 0.000 0.906 355 G HN 1.520 nan 8.290 nan 0.000 0.592 356 I N -2.133 118.502 120.570 0.108 0.000 3.042 356 I HA 0.768 4.938 4.170 0.000 0.000 0.310 356 I C -1.060 175.128 176.117 0.118 0.000 1.117 356 I CA -1.283 60.093 61.300 0.128 0.000 1.003 356 I CB 2.616 40.692 38.000 0.128 0.000 1.228 356 I HN 0.600 nan 8.210 nan 0.000 0.443 357 K N 2.183 122.650 120.400 0.112 0.000 2.123 357 K HA 0.573 4.894 4.320 0.000 0.000 0.259 357 K C -0.830 175.856 176.600 0.143 0.000 0.960 357 K CA -0.744 55.606 56.287 0.105 0.000 0.872 357 K CB 1.720 34.245 32.500 0.042 0.000 1.079 357 K HN 0.552 nan 8.250 nan 0.000 0.440 358 Q N 1.347 121.256 119.800 0.182 0.000 2.674 358 Q HA 0.297 4.637 4.340 0.000 0.000 0.249 358 Q C 0.377 176.436 176.000 0.098 0.000 1.011 358 Q CA 0.649 56.539 55.803 0.146 0.000 0.734 358 Q CB 0.750 29.613 28.738 0.208 0.000 1.201 358 Q HN 0.992 nan 8.270 nan 0.000 0.498 359 G N 3.311 112.149 108.800 0.062 0.000 3.879 359 G HA2 -0.337 3.623 3.960 0.000 0.000 0.318 359 G HA3 -0.337 3.623 3.960 0.000 0.000 0.318 359 G C 0.390 175.299 174.900 0.015 0.000 1.344 359 G CA 0.466 45.589 45.100 0.038 0.000 1.024 359 G HN 0.570 nan 8.290 nan 0.000 0.681 360 D N 1.327 121.727 120.400 -0.000 0.000 2.535 360 D HA 0.347 4.987 4.640 0.000 0.000 0.229 360 D C 0.151 176.407 176.300 -0.074 0.000 1.238 360 D CA 0.637 54.612 54.000 -0.042 0.000 0.824 360 D CB 0.620 41.393 40.800 -0.046 0.000 1.045 360 D HN 0.360 nan 8.370 nan 0.000 0.500 361 T N 1.181 115.714 114.554 -0.034 0.000 2.771 361 T HA 0.475 4.825 4.350 0.000 0.000 0.281 361 T C 0.427 175.067 174.700 -0.100 0.000 0.982 361 T CA -0.485 61.559 62.100 -0.095 0.000 0.978 361 T CB 1.665 70.497 68.868 -0.060 0.000 0.930 361 T HN -0.084 nan 8.240 nan 0.000 0.447 362 L N 3.424 124.546 121.223 -0.169 0.000 2.307 362 L HA 0.511 4.851 4.340 0.000 0.000 0.282 362 L C -0.974 175.740 176.870 -0.260 0.000 1.051 362 L CA -0.988 53.768 54.840 -0.139 0.000 0.804 362 L CB 0.612 42.636 42.059 -0.059 0.000 1.197 362 L HN 0.643 nan 8.230 nan 0.000 0.431 363 Y N 2.285 122.548 120.300 -0.062 0.000 2.328 363 Y HA 0.452 5.002 4.550 0.000 0.000 0.333 363 Y C -0.395 175.494 175.900 -0.018 0.000 0.958 363 Y CA -0.410 57.723 58.100 0.055 0.000 1.167 363 Y CB 1.279 39.780 38.460 0.069 0.000 1.151 363 Y HN 0.295 nan 8.280 nan 0.000 0.470 364 F N 4.803 124.916 119.950 0.271 0.000 2.421 364 F HA 0.506 5.033 4.527 0.000 0.000 0.337 364 F C -2.087 173.890 175.800 0.295 0.000 1.105 364 F CA -2.818 55.337 58.000 0.258 0.000 1.049 364 F CB 1.207 40.329 39.000 0.203 0.000 1.139 364 F HN 0.317 nan 8.300 nan 0.000 0.479 365 P HA 0.215 nan 4.420 nan 0.000 0.265 365 P C -0.832 176.722 177.300 0.423 0.000 1.193 365 P CA 0.229 63.572 63.100 0.405 0.000 0.765 365 P CB 0.733 32.608 31.700 0.291 0.000 0.823 366 A N 2.479 125.561 122.820 0.436 0.000 2.529 366 A HA 0.796 5.116 4.320 0.000 0.000 0.296 366 A C -1.477 176.358 177.584 0.418 0.000 1.205 366 A CA -0.581 51.713 52.037 0.430 0.000 0.671 366 A CB 1.472 20.766 19.000 0.490 0.000 1.301 366 A HN 0.429 nan 8.150 nan 0.000 0.450 367 V N -0.540 119.487 119.914 0.189 0.000 2.891 367 V HA 0.724 4.844 4.120 0.000 0.000 0.304 367 V C -0.129 175.522 176.094 -0.738 0.000 1.171 367 V CA 0.437 62.649 62.300 -0.146 0.000 0.943 367 V CB 1.875 33.501 31.823 -0.328 0.000 1.037 367 V HN 1.867 nan 8.190 nan 0.000 0.427 368 G N 4.619 112.848 108.800 -0.952 0.000 2.356 368 G HA2 0.639 4.599 3.960 0.000 0.000 0.322 368 G HA3 0.639 4.599 3.960 0.000 0.000 0.322 368 G C -1.199 173.290 174.900 -0.685 0.000 1.125 368 G CA -0.463 43.884 45.100 -1.256 0.000 0.885 368 G HN 0.564 nan 8.290 nan 0.000 0.467 369 F N 1.779 121.593 119.950 -0.226 0.000 2.350 369 F HA 0.381 4.908 4.527 0.000 0.000 0.365 369 F C 0.129 176.041 175.800 0.187 0.000 1.122 369 F CA -0.733 57.172 58.000 -0.157 0.000 1.139 369 F CB 1.745 40.395 39.000 -0.584 0.000 1.220 369 F HN 0.245 nan 8.300 nan 0.000 0.499 370 L N 4.798 126.299 121.223 0.463 0.000 2.305 370 L HA 0.586 4.926 4.340 0.000 0.000 0.284 370 L C -0.530 176.529 176.870 0.314 0.000 1.013 370 L CA -0.660 54.404 54.840 0.373 0.000 0.819 370 L CB 1.333 43.543 42.059 0.251 0.000 1.227 370 L HN 0.292 nan 8.230 nan 0.000 0.417 371 V N 6.221 126.258 119.914 0.205 0.000 2.583 371 V HA -0.122 3.998 4.120 0.000 0.000 0.302 371 V C 1.874 177.910 176.094 -0.095 0.000 1.033 371 V CA 0.757 62.966 62.300 -0.151 0.000 1.194 371 V CB -0.135 31.587 31.823 -0.169 0.000 0.879 371 V HN 0.951 nan 8.190 nan 0.000 0.482 372 R N 3.867 124.251 120.500 -0.193 0.000 2.119 372 R HA -0.218 4.122 4.340 0.000 0.000 0.246 372 R C 2.376 178.703 176.300 0.045 0.000 1.146 372 R CA 2.320 58.389 56.100 -0.052 0.000 0.962 372 R CB -0.428 29.815 30.300 -0.094 0.000 0.863 372 R HN 1.000 nan 8.270 nan 0.000 0.442 373 T N -1.809 112.735 114.554 -0.016 0.000 2.788 373 T HA -0.136 4.214 4.350 0.000 0.000 0.268 373 T C 1.409 176.141 174.700 0.054 0.000 1.044 373 T CA 1.705 63.819 62.100 0.024 0.000 1.139 373 T CB -0.176 68.691 68.868 -0.001 0.000 0.867 373 T HN 0.463 nan 8.240 nan 0.000 0.454 374 E N -0.097 120.134 120.200 0.052 0.000 2.489 374 E HA 0.244 4.594 4.350 0.000 0.000 0.193 374 E C -0.200 176.466 176.600 0.111 0.000 1.057 374 E CA -0.485 55.947 56.400 0.054 0.000 0.866 374 E CB -0.097 29.616 29.700 0.022 0.000 0.916 374 E HN 0.561 nan 8.360 nan 0.000 0.500 375 F N 3.429 123.384 119.950 0.009 0.000 2.543 375 F HA 0.021 4.549 4.527 0.000 0.000 0.375 375 F C 0.243 176.090 175.800 0.077 0.000 1.075 375 F CA -0.833 57.194 58.000 0.046 0.000 1.225 375 F CB 0.495 39.524 39.000 0.049 0.000 1.099 375 F HN -0.250 nan 8.300 nan 0.000 0.561 376 K N 7.387 127.484 120.400 -0.505 0.000 2.347 376 K HA 0.288 4.608 4.320 0.000 0.000 0.262 376 K C -2.067 174.226 176.600 -0.511 0.000 1.052 376 K CA -0.518 55.549 56.287 -0.367 0.000 0.946 376 K CB 1.031 33.421 32.500 -0.183 0.000 1.220 376 K HN 0.737 nan 8.250 nan 0.000 0.450 377 Y N 1.831 121.826 120.300 -0.509 0.000 2.401 377 Y HA 0.249 4.799 4.550 0.000 0.000 0.330 377 Y C -1.114 174.701 175.900 -0.143 0.000 1.071 377 Y CA -1.013 56.864 58.100 -0.372 0.000 1.049 377 Y CB 1.931 40.149 38.460 -0.404 0.000 1.239 377 Y HN 0.639 nan 8.280 nan 0.000 0.437 378 N N 4.810 123.220 118.700 -0.483 0.000 2.415 378 N HA 0.031 4.771 4.740 0.000 0.000 0.250 378 N C 0.564 175.872 175.510 -0.337 0.000 1.127 378 N CA 0.492 53.351 53.050 -0.318 0.000 0.945 378 N CB 0.536 38.859 38.487 -0.274 0.000 1.196 378 N HN 0.798 nan 8.380 nan 0.000 0.499 379 D N 0.958 121.345 120.400 -0.022 0.000 2.280 379 D HA -0.160 4.480 4.640 0.000 0.000 0.206 379 D C 1.205 177.531 176.300 0.044 0.000 0.988 379 D CA 1.113 55.195 54.000 0.137 0.000 0.886 379 D CB 0.211 41.089 40.800 0.131 0.000 0.914 379 D HN 0.639 nan 8.370 nan 0.000 0.473 380 S N -0.465 115.206 115.700 -0.048 0.000 2.561 380 S HA -0.028 4.442 4.470 0.000 0.000 0.225 380 S C 1.377 175.940 174.600 -0.062 0.000 0.977 380 S CA 0.082 58.256 58.200 -0.044 0.000 0.926 380 S CB -0.094 63.077 63.200 -0.048 0.000 0.769 380 S HN 0.090 nan 8.310 nan 0.000 0.533 381 N N 0.631 119.251 118.700 -0.133 0.000 2.521 381 N HA 0.138 4.878 4.740 0.000 0.000 0.188 381 N C 0.033 175.566 175.510 0.039 0.000 1.146 381 N CA 0.099 53.085 53.050 -0.106 0.000 0.893 381 N CB -0.300 38.022 38.487 -0.275 0.000 0.975 381 N HN 0.413 nan 8.380 nan 0.000 0.451 382 c N 2.138 120.789 118.600 0.084 0.000 2.576 382 c HA 0.232 4.802 4.570 0.000 0.000 0.401 382 c C -1.927 172.149 174.090 -0.024 0.000 1.314 382 c CA -1.667 54.706 56.329 0.073 0.000 1.855 382 c CB 0.020 42.568 42.510 0.063 0.000 2.537 382 c HN 0.285 nan 8.230 nan 0.000 0.578 383 P HA 0.145 nan 4.420 nan 0.000 0.235 383 P C 0.361 177.601 177.300 -0.101 0.000 1.765 383 P CA 0.281 63.347 63.100 -0.057 0.000 1.034 383 P CB -0.226 31.467 31.700 -0.012 0.000 1.984 384 I N -0.092 120.429 120.570 -0.083 0.000 3.059 384 I HA -0.129 4.041 4.170 0.000 0.000 0.270 384 I C 1.934 178.023 176.117 -0.047 0.000 1.238 384 I CA 1.025 62.280 61.300 -0.076 0.000 1.478 384 I CB -1.200 36.763 38.000 -0.062 0.000 1.097 384 I HN 0.157 nan 8.210 nan 0.000 0.455 385 T N -1.354 113.180 114.554 -0.033 0.000 2.896 385 T HA -0.206 4.144 4.350 0.000 0.000 0.270 385 T C 1.491 176.180 174.700 -0.019 0.000 1.104 385 T CA 1.188 63.275 62.100 -0.022 0.000 1.115 385 T CB -0.158 68.703 68.868 -0.012 0.000 0.843 385 T HN 0.142 nan 8.240 nan 0.000 0.523 386 K N 0.130 120.520 120.400 -0.016 0.000 2.706 386 K HA 0.332 4.652 4.320 0.000 0.000 0.203 386 K C -1.074 175.519 176.600 -0.012 0.000 1.102 386 K CA -0.269 56.011 56.287 -0.012 0.000 1.058 386 K CB 0.599 33.100 32.500 0.001 0.000 0.779 386 K HN 0.305 nan 8.250 nan 0.000 0.483 387 c N 2.689 121.274 118.600 -0.025 0.000 2.978 387 c HA 0.210 4.780 4.570 0.000 0.000 0.274 387 c C 0.198 174.263 174.090 -0.042 0.000 1.087 387 c CA -1.193 55.127 56.329 -0.016 0.000 1.453 387 c CB 0.050 42.548 42.510 -0.018 0.000 1.838 387 c HN 0.471 nan 8.230 nan 0.000 0.470 388 Q N 1.267 121.011 119.800 -0.094 0.000 2.361 388 Q HA 0.346 4.686 4.340 0.000 0.000 0.276 388 Q C 0.081 175.977 176.000 -0.173 0.000 1.022 388 Q CA 0.615 56.277 55.803 -0.235 0.000 0.898 388 Q CB 0.585 29.071 28.738 -0.420 0.000 1.246 388 Q HN 0.794 nan 8.270 nan 0.000 0.410 389 Y N -0.962 119.330 120.300 -0.014 0.000 3.727 389 Y HA -0.293 4.257 4.550 0.000 0.000 0.381 389 Y C 0.157 176.042 175.900 -0.024 0.000 1.312 389 Y CA 0.640 58.732 58.100 -0.013 0.000 1.876 389 Y CB -1.223 37.234 38.460 -0.005 0.000 0.856 389 Y HN 0.670 nan 8.280 nan 0.000 0.423 390 S N 2.791 118.546 115.700 0.092 0.000 2.505 390 S HA 0.339 4.809 4.470 0.000 0.000 0.276 390 S C -0.029 174.562 174.600 -0.015 0.000 1.274 390 S CA -0.569 57.635 58.200 0.006 0.000 1.053 390 S CB 0.826 63.991 63.200 -0.058 0.000 0.919 390 S HN 0.099 nan 8.310 nan 0.000 0.490 391 K N 4.002 124.392 120.400 -0.016 0.000 2.164 391 K HA 0.312 4.632 4.320 0.000 0.000 0.258 391 K C -1.759 174.826 176.600 -0.025 0.000 0.951 391 K CA -2.369 53.911 56.287 -0.012 0.000 0.844 391 K CB 1.008 33.514 32.500 0.009 0.000 1.099 391 K HN 0.228 nan 8.250 nan 0.000 0.435 392 P HA -0.272 nan 4.420 nan 0.000 0.218 392 P C 0.372 177.696 177.300 0.040 0.000 1.146 392 P CA 1.609 64.713 63.100 0.007 0.000 0.820 392 P CB 0.151 31.860 31.700 0.015 0.000 0.778 393 E N -0.646 119.575 120.200 0.035 0.000 2.338 393 E HA -0.153 4.197 4.350 0.000 0.000 0.197 393 E C 1.647 178.264 176.600 0.029 0.000 1.007 393 E CA 0.489 56.921 56.400 0.053 0.000 0.849 393 E CB -0.861 28.864 29.700 0.043 0.000 0.774 393 E HN 0.201 nan 8.360 nan 0.000 0.506 394 N N 1.273 119.962 118.700 -0.019 0.000 2.069 394 N HA -0.150 4.591 4.740 0.000 0.000 0.191 394 N C 1.690 177.162 175.510 -0.064 0.000 1.031 394 N CA 1.458 54.472 53.050 -0.060 0.000 0.852 394 N CB -0.835 37.568 38.487 -0.141 0.000 1.018 394 N HN 0.285 nan 8.380 nan 0.000 0.423 395 c N 0.607 119.151 118.600 -0.093 0.000 2.413 395 c HA -0.071 4.499 4.570 0.000 0.000 0.276 395 c C 2.731 176.770 174.090 -0.085 0.000 1.236 395 c CA 0.457 56.776 56.329 -0.017 0.000 1.735 395 c CB -0.966 41.576 42.510 0.053 0.000 2.031 395 c HN 0.494 nan 8.230 nan 0.000 0.474 396 R N 0.696 121.104 120.500 -0.153 0.000 2.073 396 R HA -0.075 4.265 4.340 0.000 0.000 0.234 396 R C 2.094 178.359 176.300 -0.058 0.000 1.134 396 R CA 1.444 57.477 56.100 -0.112 0.000 0.952 396 R CB -0.315 30.040 30.300 0.092 0.000 0.850 396 R HN 0.500 nan 8.270 nan 0.000 0.433 397 L N 0.021 121.240 121.223 -0.007 0.000 2.131 397 L HA -0.074 4.266 4.340 0.000 0.000 0.210 397 L C 2.000 178.869 176.870 -0.001 0.000 1.092 397 L CA 0.990 55.829 54.840 -0.001 0.000 0.759 397 L CB -0.265 41.807 42.059 0.022 0.000 0.903 397 L HN 0.156 nan 8.230 nan 0.000 0.435 398 S N -0.589 115.140 115.700 0.049 0.000 2.701 398 S HA 0.111 4.581 4.470 0.000 0.000 0.220 398 S C 1.588 176.221 174.600 0.055 0.000 0.954 398 S CA 0.332 58.607 58.200 0.125 0.000 0.936 398 S CB 0.020 63.415 63.200 0.325 0.000 0.777 398 S HN 0.249 nan 8.310 nan 0.000 0.518 399 M N 0.854 120.402 119.600 -0.086 0.000 2.495 399 M HA 0.253 4.733 4.480 0.000 0.000 0.237 399 M C 0.971 177.134 176.300 -0.228 0.000 1.131 399 M CA 0.149 55.323 55.300 -0.209 0.000 1.032 399 M CB -0.276 32.022 32.600 -0.503 0.000 1.513 399 M HN 0.232 nan 8.290 nan 0.000 0.488 400 G N -0.100 108.590 108.800 -0.184 0.000 2.658 400 G HA2 0.529 4.489 3.960 0.000 0.000 0.292 400 G HA3 0.529 4.489 3.960 0.000 0.000 0.292 400 G C 0.681 175.395 174.900 -0.310 0.000 1.320 400 G CA -0.702 44.267 45.100 -0.220 0.000 0.933 400 G HN 0.293 nan 8.290 nan 0.000 0.476 401 I N -2.260 117.998 120.570 -0.521 0.000 2.454 401 I HA 0.187 4.357 4.170 0.000 0.000 0.254 401 I C 0.676 176.607 176.117 -0.311 0.000 1.156 401 I CA 0.578 61.346 61.300 -0.887 0.000 1.433 401 I CB -0.164 37.052 38.000 -1.307 0.000 1.082 401 I HN 0.186 nan 8.210 nan 0.000 0.432 402 R N 0.157 120.554 120.500 -0.171 0.000 2.837 402 R HA 0.422 4.762 4.340 0.000 0.000 0.271 402 R C -2.160 174.118 176.300 -0.036 0.000 0.993 402 R CA -1.838 54.233 56.100 -0.047 0.000 0.931 402 R CB 0.721 31.004 30.300 -0.027 0.000 1.206 402 R HN -0.258 nan 8.270 nan 0.000 0.474 403 P HA -0.112 nan 4.420 nan 0.000 0.218 403 P C -0.077 177.221 177.300 -0.004 0.000 1.148 403 P CA 1.387 64.488 63.100 0.002 0.000 0.822 403 P CB 0.134 31.845 31.700 0.019 0.000 0.784 404 N N -1.250 117.449 118.700 -0.002 0.000 2.336 404 N HA 0.005 4.745 4.740 0.000 0.000 0.189 404 N C 0.283 175.793 175.510 0.000 0.000 1.113 404 N CA -0.075 52.977 53.050 0.003 0.000 0.858 404 N CB -0.282 38.210 38.487 0.008 0.000 0.970 404 N HN 0.089 nan 8.380 nan 0.000 0.471 405 S N -0.007 115.683 115.700 -0.016 0.000 2.558 405 S HA -0.158 4.312 4.470 0.000 0.000 0.287 405 S C 1.093 175.696 174.600 0.006 0.000 1.321 405 S CA -0.307 57.887 58.200 -0.009 0.000 1.048 405 S CB 0.673 63.843 63.200 -0.050 0.000 0.844 405 S HN 0.316 nan 8.310 nan 0.000 0.512 406 H N 2.340 121.354 119.070 -0.094 0.000 2.363 406 H HA 0.026 4.582 4.556 0.000 0.000 0.301 406 H C -0.245 174.904 175.328 -0.299 0.000 1.074 406 H CA 1.185 57.096 56.048 -0.228 0.000 1.354 406 H CB 0.032 29.588 29.762 -0.344 0.000 1.397 406 H HN 0.765 nan 8.280 nan 0.000 0.516 407 Y N -0.078 120.204 120.300 -0.029 0.000 2.568 407 Y HA 0.286 4.836 4.550 0.000 0.000 0.327 407 Y C 0.220 176.069 175.900 -0.085 0.000 1.163 407 Y CA -1.347 56.725 58.100 -0.046 0.000 1.219 407 Y CB 1.033 39.584 38.460 0.152 0.000 1.308 407 Y HN -0.001 nan 8.280 nan 0.000 0.503 408 I N -0.603 120.011 120.570 0.074 0.000 2.693 408 I HA 0.584 4.755 4.170 0.000 0.000 0.303 408 I C -1.402 174.652 176.117 -0.105 0.000 1.025 408 I CA -1.281 59.943 61.300 -0.126 0.000 1.086 408 I CB 1.272 39.022 38.000 -0.416 0.000 1.268 408 I HN 0.345 nan 8.210 nan 0.000 0.440 409 L N 3.704 124.814 121.223 -0.189 0.000 2.295 409 L HA 0.690 5.030 4.340 0.000 0.000 0.285 409 L C -0.187 176.609 176.870 -0.124 0.000 1.035 409 L CA -0.626 54.064 54.840 -0.249 0.000 0.806 409 L CB 1.359 43.261 42.059 -0.261 0.000 1.214 409 L HN 0.621 nan 8.230 nan 0.000 0.426 410 R N 2.020 122.457 120.500 -0.105 0.000 2.388 410 R HA 0.360 4.700 4.340 0.000 0.000 0.314 410 R C -0.651 175.719 176.300 0.117 0.000 0.959 410 R CA -0.183 55.953 56.100 0.060 0.000 0.851 410 R CB 1.470 31.891 30.300 0.202 0.000 1.168 410 R HN 0.602 nan 8.270 nan 0.000 0.472 411 S N 1.634 117.435 115.700 0.168 0.000 2.573 411 S HA 0.621 5.091 4.470 0.000 0.000 0.277 411 S C 0.155 174.911 174.600 0.261 0.000 1.346 411 S CA 0.865 59.222 58.200 0.262 0.000 1.034 411 S CB 0.931 64.305 63.200 0.290 0.000 0.879 411 S HN 0.825 nan 8.310 nan 0.000 0.528 412 G N 0.904 109.878 108.800 0.289 0.000 2.428 412 G HA2 0.481 4.441 3.960 0.000 0.000 0.305 412 G HA3 0.481 4.441 3.960 0.000 0.000 0.305 412 G C -2.009 172.973 174.900 0.137 0.000 1.260 412 G CA -0.818 44.276 45.100 -0.010 0.000 0.853 412 G HN 0.617 nan 8.290 nan 0.000 0.480 413 L N -0.049 121.147 121.223 -0.045 0.000 2.333 413 L HA 0.653 4.993 4.340 0.000 0.000 0.269 413 L C -0.684 176.309 176.870 0.205 0.000 1.010 413 L CA -0.873 54.090 54.840 0.204 0.000 0.818 413 L CB 2.251 44.474 42.059 0.274 0.000 1.306 413 L HN 0.295 nan 8.230 nan 0.000 0.430 414 L N 2.915 124.359 121.223 0.368 0.000 2.294 414 L HA 0.409 4.749 4.340 0.000 0.000 0.283 414 L C -0.114 176.928 176.870 0.287 0.000 1.015 414 L CA -0.346 54.703 54.840 0.347 0.000 0.831 414 L CB 1.496 43.764 42.059 0.349 0.000 1.217 414 L HN 0.493 nan 8.230 nan 0.000 0.420 415 K N 3.014 123.494 120.400 0.134 0.000 2.205 415 K HA 0.239 4.560 4.320 0.000 0.000 0.279 415 K C -1.620 175.013 176.600 0.055 0.000 1.027 415 K CA -0.386 55.829 56.287 -0.119 0.000 0.932 415 K CB 0.931 33.321 32.500 -0.184 0.000 1.032 415 K HN 0.394 nan 8.250 nan 0.000 0.466 416 Y N 4.211 124.414 120.300 -0.163 0.000 2.373 416 Y HA 0.211 4.762 4.550 0.000 0.000 0.327 416 Y C -0.935 174.879 175.900 -0.143 0.000 1.036 416 Y CA -1.081 56.973 58.100 -0.076 0.000 1.265 416 Y CB 0.879 39.369 38.460 0.049 0.000 1.108 416 Y HN 0.577 nan 8.280 nan 0.000 0.471 417 N N 6.544 125.001 118.700 -0.405 0.000 2.406 417 N HA 0.154 4.894 4.740 0.000 0.000 0.251 417 N C 0.738 175.989 175.510 -0.432 0.000 1.069 417 N CA 0.199 53.050 53.050 -0.332 0.000 0.947 417 N CB 0.911 39.264 38.487 -0.223 0.000 1.111 417 N HN 0.941 nan 8.380 nan 0.000 0.497 418 L N 1.811 122.848 121.223 -0.309 0.000 2.376 418 L HA -0.094 4.246 4.340 0.000 0.000 0.219 418 L C 1.589 178.353 176.870 -0.176 0.000 1.133 418 L CA 0.825 55.512 54.840 -0.255 0.000 0.816 418 L CB -0.233 41.723 42.059 -0.172 0.000 0.933 418 L HN 0.525 nan 8.230 nan 0.000 0.449 419 S N -3.534 112.076 115.700 -0.150 0.000 2.557 419 S HA -0.004 4.466 4.470 0.000 0.000 0.223 419 S C 0.876 175.414 174.600 -0.103 0.000 0.969 419 S CA -0.332 57.808 58.200 -0.101 0.000 0.927 419 S CB 0.025 63.183 63.200 -0.069 0.000 0.806 419 S HN 0.156 nan 8.310 nan 0.000 0.489 420 D N 2.380 122.691 120.400 -0.147 0.000 2.504 420 D HA 0.428 5.068 4.640 0.000 0.000 0.243 420 D C 0.990 177.226 176.300 -0.108 0.000 1.203 420 D CA 1.003 54.926 54.000 -0.128 0.000 0.847 420 D CB -0.470 40.229 40.800 -0.167 0.000 0.973 420 D HN 0.644 nan 8.370 nan 0.000 0.490 421 G N 0.433 109.180 108.800 -0.088 0.000 2.685 421 G HA2 -0.252 3.708 3.960 0.000 0.000 0.387 421 G HA3 -0.252 3.708 3.960 0.000 0.000 0.387 421 G C 0.723 175.585 174.900 -0.063 0.000 1.324 421 G CA -0.101 44.962 45.100 -0.062 0.000 0.878 421 G HN 0.220 nan 8.290 nan 0.000 0.527 422 E N 0.332 120.511 120.200 -0.036 0.000 2.072 422 E HA -0.020 4.331 4.350 0.000 0.000 0.191 422 E C 1.283 177.882 176.600 -0.002 0.000 0.985 422 E CA 1.513 57.903 56.400 -0.018 0.000 0.801 422 E CB -0.042 29.657 29.700 -0.002 0.000 0.750 422 E HN 0.478 nan 8.360 nan 0.000 0.452 423 N N 2.115 120.810 118.700 -0.008 0.000 2.955 423 N HA 0.207 4.947 4.740 0.000 0.000 0.242 423 N C -2.594 172.895 175.510 -0.035 0.000 1.123 423 N CA -1.112 51.942 53.050 0.007 0.000 0.949 423 N CB 1.127 39.624 38.487 0.017 0.000 1.214 423 N HN 0.047 nan 8.380 nan 0.000 0.504 424 P HA 0.148 nan 4.420 nan 0.000 0.284 424 P C -0.591 176.612 177.300 -0.162 0.000 1.253 424 P CA -0.395 62.562 63.100 -0.238 0.000 0.800 424 P CB 0.877 32.243 31.700 -0.557 0.000 0.961 425 K N 0.881 121.213 120.400 -0.113 0.000 2.185 425 K HA 0.474 4.795 4.320 0.000 0.000 0.271 425 K C -0.148 176.484 176.600 0.052 0.000 1.013 425 K CA -1.005 55.282 56.287 0.000 0.000 0.943 425 K CB 0.440 32.943 32.500 0.006 0.000 0.998 425 K HN 0.229 nan 8.250 nan 0.000 0.468 426 V N -0.317 119.700 119.914 0.171 0.000 2.509 426 V HA 0.494 4.614 4.120 0.000 0.000 0.284 426 V C -0.309 175.877 176.094 0.154 0.000 1.047 426 V CA -0.897 61.532 62.300 0.215 0.000 0.952 426 V CB 1.261 33.218 31.823 0.223 0.000 0.988 426 V HN 0.561 nan 8.190 nan 0.000 0.469 427 V N 5.207 125.212 119.914 0.151 0.000 2.444 427 V HA 0.404 4.524 4.120 0.000 0.000 0.294 427 V C -0.395 175.830 176.094 0.220 0.000 1.022 427 V CA -0.399 61.996 62.300 0.160 0.000 0.850 427 V CB 1.395 33.278 31.823 0.100 0.000 0.992 427 V HN 0.847 nan 8.190 nan 0.000 0.426 428 F N 6.101 126.115 119.950 0.107 0.000 2.456 428 F HA 0.604 5.131 4.527 0.000 0.000 0.358 428 F C -0.058 175.808 175.800 0.110 0.000 1.095 428 F CA -0.506 57.554 58.000 0.100 0.000 1.216 428 F CB 0.590 39.629 39.000 0.064 0.000 1.125 428 F HN 0.354 nan 8.300 nan 0.000 0.549 429 I N 6.517 126.696 120.570 -0.651 0.000 2.411 429 I HA 0.186 4.356 4.170 0.000 0.000 0.284 429 I C -0.477 175.116 176.117 -0.874 0.000 1.012 429 I CA -0.733 60.272 61.300 -0.493 0.000 1.119 429 I CB 1.371 39.267 38.000 -0.172 0.000 1.261 429 I HN 0.602 nan 8.210 nan 0.000 0.448 430 E N 6.831 126.665 120.200 -0.610 0.000 2.404 430 E HA 0.268 4.619 4.350 0.000 0.000 0.261 430 E C -0.345 176.147 176.600 -0.179 0.000 1.074 430 E CA -0.525 55.661 56.400 -0.357 0.000 0.917 430 E CB 1.951 31.740 29.700 0.149 0.000 0.965 430 E HN 0.504 nan 8.360 nan 0.000 0.433 431 I N 1.868 122.389 120.570 -0.081 0.000 2.720 431 I HA -0.020 4.150 4.170 0.000 0.000 0.287 431 I C 0.686 176.820 176.117 0.028 0.000 1.090 431 I CA 0.007 61.266 61.300 -0.068 0.000 1.384 431 I CB 1.377 39.368 38.000 -0.015 0.000 1.420 431 I HN 0.768 nan 8.210 nan 0.000 0.575 432 S N 3.700 119.402 115.700 0.004 0.000 2.569 432 S HA -0.074 4.396 4.470 0.000 0.000 0.274 432 S C 0.736 175.430 174.600 0.157 0.000 1.353 432 S CA -0.106 58.131 58.200 0.063 0.000 1.023 432 S CB 0.464 63.673 63.200 0.016 0.000 0.876 432 S HN 0.699 nan 8.310 nan 0.000 0.540 433 D N 1.767 122.264 120.400 0.162 0.000 2.352 433 D HA 0.025 4.666 4.640 0.000 0.000 0.236 433 D C -0.093 176.338 176.300 0.217 0.000 1.148 433 D CA -0.031 54.095 54.000 0.210 0.000 0.844 433 D CB -0.216 40.704 40.800 0.201 0.000 0.933 433 D HN 0.439 nan 8.370 nan 0.000 0.507 434 Q N 1.283 121.231 119.800 0.246 0.000 2.286 434 Q HA 0.101 4.441 4.340 0.000 0.000 0.257 434 Q C 0.199 176.395 176.000 0.327 0.000 0.941 434 Q CA -0.292 55.690 55.803 0.299 0.000 0.912 434 Q CB 1.449 30.391 28.738 0.340 0.000 1.192 434 Q HN 0.333 nan 8.270 nan 0.000 0.410 435 R N 1.714 122.308 120.500 0.157 0.000 2.884 435 R HA -0.230 4.111 4.340 0.000 0.000 0.251 435 R C -1.238 174.961 176.300 -0.169 0.000 0.870 435 R CA -0.025 56.025 56.100 -0.083 0.000 0.647 435 R CB -1.038 29.014 30.300 -0.412 0.000 1.415 435 R HN 0.442 nan 8.270 nan 0.000 0.513 436 L N 2.499 123.746 121.223 0.041 0.000 2.257 436 L HA 0.385 4.725 4.340 0.000 0.000 0.290 436 L C -0.208 176.653 176.870 -0.015 0.000 1.044 436 L CA 0.376 55.259 54.840 0.071 0.000 0.810 436 L CB 1.760 43.961 42.059 0.237 0.000 1.193 436 L HN 0.333 nan 8.230 nan 0.000 0.425 437 S N 4.191 119.807 115.700 -0.139 0.000 2.722 437 S HA 0.523 4.993 4.470 0.000 0.000 0.292 437 S C -0.170 174.398 174.600 -0.054 0.000 1.135 437 S CA -0.752 57.336 58.200 -0.187 0.000 1.003 437 S CB 1.217 64.222 63.200 -0.326 0.000 1.067 437 S HN 0.688 nan 8.310 nan 0.000 0.546 438 I N 2.185 122.741 120.570 -0.023 0.000 2.775 438 I HA 0.200 4.370 4.170 0.000 0.000 0.290 438 I C 0.947 177.097 176.117 0.055 0.000 1.203 438 I CA -0.142 61.169 61.300 0.019 0.000 1.433 438 I CB 0.068 38.117 38.000 0.083 0.000 1.354 438 I HN 0.684 nan 8.210 nan 0.000 0.579 439 G N 6.106 114.936 108.800 0.050 0.000 2.138 439 G HA2 0.212 4.172 3.960 0.000 0.000 0.244 439 G HA3 0.212 4.172 3.960 0.000 0.000 0.244 439 G C -0.268 174.770 174.900 0.230 0.000 1.166 439 G CA 0.222 45.388 45.100 0.110 0.000 0.902 439 G HN 0.860 nan 8.290 nan 0.000 0.460 440 S N 3.122 118.876 115.700 0.091 0.000 2.667 440 S HA 0.742 5.213 4.470 0.000 0.000 0.292 440 S C -3.135 171.120 174.600 -0.575 0.000 1.126 440 S CA -1.788 56.269 58.200 -0.239 0.000 0.881 440 S CB 2.484 65.282 63.200 -0.670 0.000 1.132 440 S HN 0.347 nan 8.310 nan 0.000 0.492 441 P HA 0.368 nan 4.420 nan 0.000 0.267 441 P C -0.798 176.407 177.300 -0.157 0.000 1.205 441 P CA 0.275 62.939 63.100 -0.727 0.000 0.765 441 P CB 0.510 31.900 31.700 -0.517 0.000 0.828 442 S N 2.160 117.854 115.700 -0.011 0.000 2.661 442 S HA 0.616 5.086 4.470 0.000 0.000 0.285 442 S C -0.858 173.792 174.600 0.084 0.000 1.138 442 S CA -0.794 57.408 58.200 0.003 0.000 0.855 442 S CB 2.032 65.162 63.200 -0.116 0.000 1.136 442 S HN 0.299 nan 8.310 nan 0.000 0.484 443 K N 1.212 121.579 120.400 -0.055 0.000 2.427 443 K HA 0.654 4.975 4.320 0.000 0.000 0.252 443 K C -1.815 174.741 176.600 -0.073 0.000 0.931 443 K CA -0.586 55.762 56.287 0.101 0.000 0.793 443 K CB 1.706 34.401 32.500 0.324 0.000 1.211 443 K HN 0.667 nan 8.250 nan 0.000 0.426 444 I N 4.949 125.620 120.570 0.167 0.000 2.466 444 I HA 0.487 4.657 4.170 0.000 0.000 0.289 444 I C -1.750 174.567 176.117 0.332 0.000 1.026 444 I CA -0.647 60.804 61.300 0.251 0.000 1.078 444 I CB 0.920 39.126 38.000 0.342 0.000 1.249 444 I HN 0.741 nan 8.210 nan 0.000 0.429 445 Y N 4.195 124.562 120.300 0.111 0.000 2.597 445 Y HA 0.575 5.125 4.550 0.000 0.000 0.340 445 Y C -1.653 174.272 175.900 0.041 0.000 1.097 445 Y CA -1.319 56.846 58.100 0.108 0.000 1.037 445 Y CB 0.906 39.452 38.460 0.143 0.000 1.305 445 Y HN 0.345 nan 8.280 nan 0.000 0.463 446 D N 2.031 122.540 120.400 0.182 0.000 2.313 446 D HA 0.271 4.911 4.640 0.000 0.000 0.239 446 D C -0.973 175.406 176.300 0.133 0.000 1.142 446 D CA -0.036 54.009 54.000 0.074 0.000 0.847 446 D CB 1.923 42.799 40.800 0.126 0.000 1.082 446 D HN 0.489 nan 8.370 nan 0.000 0.480 447 S N 2.406 118.070 115.700 -0.059 0.000 2.552 447 S HA 0.347 4.817 4.470 0.000 0.000 0.314 447 S C 0.492 175.069 174.600 -0.038 0.000 1.099 447 S CA -0.631 57.562 58.200 -0.011 0.000 1.070 447 S CB 0.140 63.233 63.200 -0.178 0.000 0.998 447 S HN 0.517 nan 8.310 nan 0.000 0.474 448 L N 3.973 125.214 121.223 0.030 0.000 3.717 448 L HA -0.253 4.087 4.340 0.000 0.000 0.414 448 L C 1.087 177.951 176.870 -0.011 0.000 1.228 448 L CA 0.486 55.327 54.840 0.002 0.000 0.918 448 L CB -2.010 40.022 42.059 -0.044 0.000 1.865 448 L HN 1.137 nan 8.230 nan 0.000 0.922 449 G N -0.569 108.235 108.800 0.007 0.000 2.141 449 G HA2 -0.277 3.683 3.960 0.000 0.000 0.242 449 G HA3 -0.277 3.683 3.960 0.000 0.000 0.242 449 G C -0.094 174.795 174.900 -0.020 0.000 0.982 449 G CA 0.571 45.673 45.100 0.003 0.000 0.662 449 G HN 0.711 nan 8.290 nan 0.000 0.527 450 Q N -0.322 119.452 119.800 -0.045 0.000 2.352 450 Q HA 0.557 4.897 4.340 0.000 0.000 0.270 450 Q C -3.117 172.812 176.000 -0.119 0.000 1.006 450 Q CA -1.863 53.898 55.803 -0.069 0.000 0.880 450 Q CB 2.509 31.210 28.738 -0.063 0.000 1.392 450 Q HN 0.084 nan 8.270 nan 0.000 0.401 451 P HA 0.077 nan 4.420 nan 0.000 0.268 451 P C -1.087 176.062 177.300 -0.251 0.000 1.204 451 P CA -0.074 62.916 63.100 -0.185 0.000 0.768 451 P CB 0.829 32.452 31.700 -0.128 0.000 0.842 452 V N 3.660 123.276 119.914 -0.498 0.000 2.994 452 V HA 0.552 4.672 4.120 0.000 0.000 0.318 452 V C -0.438 175.501 176.094 -0.259 0.000 1.085 452 V CA -0.566 61.467 62.300 -0.444 0.000 0.998 452 V CB 1.594 32.982 31.823 -0.725 0.000 1.063 452 V HN 0.394 nan 8.190 nan 0.000 0.447 453 F N 2.431 122.327 119.950 -0.089 0.000 2.557 453 F HA 0.613 5.140 4.527 0.000 0.000 0.316 453 F C -1.248 174.798 175.800 0.411 0.000 1.141 453 F CA -0.699 57.373 58.000 0.120 0.000 0.922 453 F CB 1.437 40.423 39.000 -0.024 0.000 1.194 453 F HN 0.545 nan 8.300 nan 0.000 0.443 454 Y N 5.886 126.154 120.300 -0.053 0.000 2.387 454 Y HA 0.502 5.052 4.550 0.000 0.000 0.336 454 Y C -1.127 174.674 175.900 -0.164 0.000 1.067 454 Y CA -0.524 57.643 58.100 0.112 0.000 1.114 454 Y CB 1.381 39.889 38.460 0.081 0.000 1.208 454 Y HN 0.671 nan 8.280 nan 0.000 0.458 455 Q N 5.283 124.737 119.800 -0.577 0.000 2.290 455 Q HA 0.655 4.996 4.340 0.000 0.000 0.269 455 Q C -1.124 174.263 176.000 -1.021 0.000 1.016 455 Q CA -0.962 54.502 55.803 -0.566 0.000 0.754 455 Q CB 1.558 30.309 28.738 0.022 0.000 1.247 455 Q HN 1.012 nan 8.270 nan 0.000 0.451 456 A N 2.677 124.926 122.820 -0.953 0.000 2.547 456 A HA 0.175 4.495 4.320 0.000 0.000 0.233 456 A C -0.190 177.046 177.584 -0.580 0.000 1.067 456 A CA 0.251 51.841 52.037 -0.746 0.000 0.763 456 A CB 0.352 18.960 19.000 -0.653 0.000 1.007 456 A HN 0.690 nan 8.150 nan 0.000 0.506 457 S N 1.258 116.772 115.700 -0.309 0.000 2.434 457 S HA 0.479 4.949 4.470 0.000 0.000 0.318 457 S C -0.617 174.075 174.600 0.154 0.000 1.062 457 S CA -0.204 57.894 58.200 -0.169 0.000 1.116 457 S CB -0.125 62.972 63.200 -0.171 0.000 0.977 457 S HN 0.500 nan 8.310 nan 0.000 0.480 458 F N 2.225 122.101 119.950 -0.123 0.000 2.668 458 F HA 0.294 4.822 4.527 0.000 0.000 0.301 458 F C 1.447 177.245 175.800 -0.003 0.000 1.106 458 F CA -0.719 57.240 58.000 -0.069 0.000 1.289 458 F CB -0.676 38.341 39.000 0.029 0.000 1.006 458 F HN 0.555 nan 8.300 nan 0.000 0.535 459 S N -1.509 114.241 115.700 0.084 0.000 4.185 459 S HA 0.166 4.636 4.470 0.000 0.000 0.278 459 S C 0.985 175.566 174.600 -0.032 0.000 1.080 459 S CA -0.327 57.909 58.200 0.059 0.000 1.356 459 S CB 0.154 63.416 63.200 0.104 0.000 1.483 459 S HN 0.258 nan 8.310 nan 0.000 0.715 460 W N 1.465 122.796 121.300 0.051 0.000 2.519 460 W HA 0.222 4.882 4.660 0.000 0.000 0.266 460 W C -0.066 176.463 176.519 0.016 0.000 1.253 460 W CA 1.085 58.450 57.345 0.033 0.000 1.274 460 W CB -0.867 28.615 29.460 0.037 0.000 1.114 460 W HN 0.465 nan 8.180 nan 0.000 0.596 461 D N 2.567 122.453 120.400 -0.855 0.000 2.517 461 D HA 0.033 4.673 4.640 0.000 0.000 0.220 461 D C 1.399 177.490 176.300 -0.349 0.000 1.158 461 D CA 0.514 54.084 54.000 -0.717 0.000 0.992 461 D CB 0.614 40.693 40.800 -1.203 0.000 1.058 461 D HN 0.076 nan 8.370 nan 0.000 0.516 462 T N -0.132 114.333 114.554 -0.148 0.000 3.081 462 T HA 0.102 4.452 4.350 0.000 0.000 0.250 462 T C 1.067 175.700 174.700 -0.111 0.000 1.100 462 T CA -0.344 61.688 62.100 -0.114 0.000 1.038 462 T CB -0.016 68.813 68.868 -0.065 0.000 0.962 462 T HN 0.078 nan 8.240 nan 0.000 0.516 463 M N 1.652 121.201 119.600 -0.085 0.000 2.242 463 M HA 0.391 4.871 4.480 0.000 0.000 0.344 463 M C 0.512 176.758 176.300 -0.090 0.000 1.140 463 M CA -1.869 53.392 55.300 -0.065 0.000 1.160 463 M CB 0.294 32.889 32.600 -0.007 0.000 1.491 463 M HN 0.217 nan 8.290 nan 0.000 0.459 464 I N 3.315 123.838 120.570 -0.079 0.000 2.906 464 I HA -0.162 4.008 4.170 0.000 0.000 0.301 464 I C 0.090 176.274 176.117 0.111 0.000 1.221 464 I CA 0.821 62.111 61.300 -0.016 0.000 1.435 464 I CB 0.154 38.101 38.000 -0.089 0.000 1.345 464 I HN 0.545 nan 8.210 nan 0.000 0.558 465 K N 9.489 129.915 120.400 0.044 0.000 2.354 465 K HA 0.397 4.717 4.320 0.000 0.000 0.257 465 K C -0.845 176.119 176.600 0.607 0.000 1.062 465 K CA -0.276 56.076 56.287 0.108 0.000 0.971 465 K CB 0.736 32.977 32.500 -0.433 0.000 1.305 465 K HN 0.530 nan 8.250 nan 0.000 0.449 466 F N -1.324 118.947 119.950 0.535 0.000 2.950 466 F HA 0.844 5.371 4.527 0.000 0.000 0.327 466 F C -0.300 175.737 175.800 0.395 0.000 1.197 466 F CA -1.128 57.226 58.000 0.590 0.000 0.954 466 F CB 1.634 40.996 39.000 0.603 0.000 1.442 466 F HN 0.475 nan 8.300 nan 0.000 0.509 467 G N 0.506 109.282 108.800 -0.039 0.000 2.345 467 G HA2 0.212 4.172 3.960 0.000 0.000 0.310 467 G HA3 0.212 4.172 3.960 0.000 0.000 0.310 467 G C -2.358 172.472 174.900 -0.117 0.000 1.476 467 G CA -1.091 43.807 45.100 -0.337 0.000 0.978 467 G HN 0.750 nan 8.290 nan 0.000 0.656 468 D N -0.537 119.832 120.400 -0.051 0.000 2.506 468 D HA 0.240 4.880 4.640 0.000 0.000 0.234 468 D C 0.806 177.011 176.300 -0.159 0.000 1.143 468 D CA 0.413 54.397 54.000 -0.026 0.000 0.871 468 D CB 1.494 42.316 40.800 0.037 0.000 1.190 468 D HN 0.283 nan 8.370 nan 0.000 0.459 469 V N 4.474 124.300 119.914 -0.146 0.000 2.389 469 V HA -0.035 4.085 4.120 0.000 0.000 0.264 469 V C 1.327 177.321 176.094 -0.167 0.000 1.049 469 V CA -0.461 61.726 62.300 -0.190 0.000 0.932 469 V CB 1.123 32.847 31.823 -0.164 0.000 1.011 469 V HN 0.383 nan 8.190 nan 0.000 0.475 470 L N 3.973 125.084 121.223 -0.187 0.000 2.023 470 L HA 0.087 4.427 4.340 0.000 0.000 0.205 470 L C 1.266 178.058 176.870 -0.131 0.000 1.073 470 L CA 1.783 56.536 54.840 -0.144 0.000 0.745 470 L CB -0.556 41.415 42.059 -0.146 0.000 0.900 470 L HN 0.775 nan 8.230 nan 0.000 0.435 471 T N -2.978 111.486 114.554 -0.151 0.000 2.900 471 T HA 0.476 4.826 4.350 0.000 0.000 0.303 471 T C 0.537 175.134 174.700 -0.171 0.000 1.142 471 T CA -0.482 61.536 62.100 -0.137 0.000 1.007 471 T CB 1.487 70.294 68.868 -0.102 0.000 1.156 471 T HN -0.232 nan 8.240 nan 0.000 0.490 472 V N 3.094 122.904 119.914 -0.174 0.000 2.403 472 V HA 0.106 4.227 4.120 0.000 0.000 0.239 472 V C 2.443 178.457 176.094 -0.134 0.000 1.041 472 V CA 0.864 63.032 62.300 -0.220 0.000 1.051 472 V CB -0.287 31.312 31.823 -0.373 0.000 0.704 472 V HN 0.842 nan 8.190 nan 0.000 0.472 473 N N 0.045 118.703 118.700 -0.069 0.000 2.354 473 N HA 0.007 4.747 4.740 0.000 0.000 0.179 473 N C -1.879 173.619 175.510 -0.020 0.000 1.021 473 N CA 0.398 53.448 53.050 0.001 0.000 0.887 473 N CB -0.420 38.097 38.487 0.049 0.000 0.974 473 N HN 0.377 nan 8.380 nan 0.000 0.437 474 P HA 0.182 nan 4.420 nan 0.000 0.291 474 P C -0.804 176.438 177.300 -0.096 0.000 1.378 474 P CA -0.481 62.587 63.100 -0.053 0.000 0.853 474 P CB 0.787 32.462 31.700 -0.041 0.000 1.002 475 L N 5.744 126.895 121.223 -0.120 0.000 2.515 475 L HA 0.286 4.626 4.340 0.000 0.000 0.281 475 L C -0.479 176.265 176.870 -0.210 0.000 1.131 475 L CA -0.001 54.725 54.840 -0.191 0.000 0.905 475 L CB -0.150 41.770 42.059 -0.232 0.000 1.246 475 L HN 0.146 nan 8.230 nan 0.000 0.463 476 V N 6.585 126.358 119.914 -0.236 0.000 2.588 476 V HA 0.642 4.762 4.120 0.000 0.000 0.304 476 V C -0.988 174.878 176.094 -0.382 0.000 1.042 476 V CA -0.482 61.663 62.300 -0.259 0.000 0.877 476 V CB 2.291 34.012 31.823 -0.171 0.000 0.996 476 V HN 0.413 nan 8.190 nan 0.000 0.425 477 V N 5.953 125.525 119.914 -0.569 0.000 2.448 477 V HA 0.468 4.588 4.120 0.000 0.000 0.295 477 V C 0.084 175.636 176.094 -0.903 0.000 1.025 477 V CA -0.735 61.065 62.300 -0.834 0.000 0.859 477 V CB 1.825 32.824 31.823 -1.374 0.000 0.988 477 V HN 0.889 nan 8.190 nan 0.000 0.431 478 N N 4.663 123.009 118.700 -0.589 0.000 2.807 478 N HA 0.135 4.875 4.740 0.000 0.000 0.259 478 N C -0.514 174.767 175.510 -0.381 0.000 1.149 478 N CA -0.399 52.402 53.050 -0.416 0.000 1.042 478 N CB 0.081 38.403 38.487 -0.276 0.000 1.367 478 N HN 0.616 nan 8.380 nan 0.000 0.516 479 W N 3.812 125.041 121.300 -0.118 0.000 2.505 479 W HA 0.091 4.751 4.660 0.000 0.000 0.332 479 W C 0.980 177.379 176.519 -0.201 0.000 1.434 479 W CA -0.851 56.427 57.345 -0.112 0.000 1.320 479 W CB 0.340 29.777 29.460 -0.039 0.000 1.363 479 W HN 0.013 nan 8.180 nan 0.000 0.565 480 R N 2.958 123.392 120.500 -0.111 0.000 2.566 480 R HA -0.100 4.240 4.340 0.000 0.000 0.273 480 R C 0.194 176.483 176.300 -0.018 0.000 0.981 480 R CA 0.158 56.101 56.100 -0.262 0.000 1.091 480 R CB 0.018 30.071 30.300 -0.411 0.000 0.924 480 R HN 0.475 nan 8.270 nan 0.000 0.411 481 N N 2.613 121.284 118.700 -0.048 0.000 3.250 481 N HA -0.029 4.711 4.740 0.000 0.000 0.307 481 N C -0.033 175.500 175.510 0.039 0.000 1.355 481 N CA -0.013 53.045 53.050 0.013 0.000 1.192 481 N CB 0.049 38.535 38.487 -0.001 0.000 1.478 481 N HN 0.373 nan 8.380 nan 0.000 0.543 482 N N 0.786 119.537 118.700 0.085 0.000 2.492 482 N HA 0.017 4.757 4.740 0.000 0.000 0.260 482 N C 0.388 175.938 175.510 0.066 0.000 1.215 482 N CA 0.734 53.854 53.050 0.116 0.000 0.923 482 N CB 0.820 39.433 38.487 0.210 0.000 1.092 482 N HN 0.239 nan 8.380 nan 0.000 0.448 483 T N -0.755 113.830 114.554 0.052 0.000 3.541 483 T HA 0.205 4.555 4.350 0.000 0.000 0.309 483 T C 0.829 175.538 174.700 0.015 0.000 0.973 483 T CA -0.245 61.874 62.100 0.032 0.000 0.993 483 T CB -0.837 68.044 68.868 0.023 0.000 1.206 483 T HN 0.294 nan 8.240 nan 0.000 0.489 484 V N -2.872 117.037 119.914 -0.008 0.000 3.332 484 V HA 0.580 4.700 4.120 0.000 0.000 0.263 484 V C -0.067 175.939 176.094 -0.146 0.000 1.562 484 V CA -0.405 61.871 62.300 -0.040 0.000 1.040 484 V CB 0.226 32.026 31.823 -0.039 0.000 0.857 484 V HN 0.330 nan 8.190 nan 0.000 0.428 485 I N 1.524 121.909 120.570 -0.308 0.000 2.377 485 I HA 0.791 4.961 4.170 0.000 0.000 0.293 485 I C 0.007 175.890 176.117 -0.390 0.000 0.987 485 I CA 0.353 61.284 61.300 -0.614 0.000 1.185 485 I CB 1.236 38.531 38.000 -1.175 0.000 1.341 485 I HN 0.337 nan 8.210 nan 0.000 0.455 486 S N 5.751 121.203 115.700 -0.413 0.000 2.880 486 S HA 0.782 5.252 4.470 0.000 0.000 0.308 486 S C -1.156 173.287 174.600 -0.263 0.000 1.195 486 S CA -0.579 57.431 58.200 -0.316 0.000 0.866 486 S CB 2.102 65.047 63.200 -0.424 0.000 1.254 486 S HN 0.738 nan 8.310 nan 0.000 0.571 487 R N 0.435 120.799 120.500 -0.227 0.000 2.774 487 R HA 0.586 4.926 4.340 0.000 0.000 0.272 487 R C -3.562 172.633 176.300 -0.175 0.000 1.000 487 R CA -2.118 53.896 56.100 -0.143 0.000 0.906 487 R CB 0.197 30.479 30.300 -0.030 0.000 1.227 487 R HN 0.366 nan 8.270 nan 0.000 0.468 488 P HA 0.240 nan 4.420 nan 0.000 0.271 488 P C -0.196 177.042 177.300 -0.103 0.000 1.220 488 P CA 0.152 63.177 63.100 -0.125 0.000 0.768 488 P CB 0.967 32.611 31.700 -0.093 0.000 0.848 489 G N 2.199 110.940 108.800 -0.098 0.000 2.890 489 G HA2 0.337 4.298 3.960 0.000 0.000 0.189 489 G HA3 0.337 4.298 3.960 0.000 0.000 0.189 489 G C -0.418 174.432 174.900 -0.082 0.000 1.342 489 G CA -0.256 44.789 45.100 -0.092 0.000 1.026 489 G HN 0.380 nan 8.290 nan 0.000 0.579 490 Q N -1.138 118.620 119.800 -0.070 0.000 2.994 490 Q HA 0.246 4.587 4.340 0.000 0.000 0.189 490 Q C 2.327 178.310 176.000 -0.028 0.000 1.108 490 Q CA 0.248 56.020 55.803 -0.052 0.000 0.683 490 Q CB -0.011 28.694 28.738 -0.055 0.000 3.959 490 Q HN 0.562 nan 8.270 nan 0.000 0.357 491 S N 0.070 115.759 115.700 -0.018 0.000 2.355 491 S HA -0.171 4.299 4.470 0.000 0.000 0.222 491 S C 1.734 176.336 174.600 0.004 0.000 1.031 491 S CA 1.038 59.233 58.200 -0.008 0.000 0.993 491 S CB -0.167 63.027 63.200 -0.010 0.000 0.859 491 S HN 0.320 nan 8.310 nan 0.000 0.453 492 Q N 0.691 120.497 119.800 0.012 0.000 2.030 492 Q HA 0.003 4.343 4.340 0.000 0.000 0.204 492 Q C 0.721 176.753 176.000 0.052 0.000 0.986 492 Q CA 1.276 57.098 55.803 0.031 0.000 0.843 492 Q CB -0.664 28.102 28.738 0.047 0.000 0.904 492 Q HN 0.671 nan 8.270 nan 0.000 0.420 493 c N 2.160 120.789 118.600 0.049 0.000 2.955 493 c HA 0.425 4.996 4.570 0.000 0.000 0.262 493 c C -2.144 171.956 174.090 0.017 0.000 1.279 493 c CA -1.655 54.712 56.329 0.064 0.000 1.615 493 c CB 0.016 42.583 42.510 0.095 0.000 1.755 493 c HN 0.264 nan 8.230 nan 0.000 0.452 494 P HA 0.203 nan 4.420 nan 0.000 0.289 494 P C 0.007 177.267 177.300 -0.067 0.000 1.299 494 P CA -0.559 62.525 63.100 -0.028 0.000 0.766 494 P CB 0.534 32.233 31.700 -0.003 0.000 1.226 495 R N 0.109 120.510 120.500 -0.165 0.000 2.538 495 R HA 0.030 4.370 4.340 0.000 0.000 0.282 495 R C -0.244 175.870 176.300 -0.310 0.000 1.009 495 R CA 0.557 56.417 56.100 -0.400 0.000 1.063 495 R CB -0.787 29.113 30.300 -0.666 0.000 0.945 495 R HN 0.461 nan 8.270 nan 0.000 0.414 496 F N -1.003 118.932 119.950 -0.025 0.000 2.277 496 F HA -0.303 4.224 4.527 0.000 0.000 0.483 496 F C 0.577 176.385 175.800 0.012 0.000 0.532 496 F CA 0.644 58.634 58.000 -0.017 0.000 1.650 496 F CB -1.839 37.150 39.000 -0.017 0.000 2.348 496 F HN 0.648 nan 8.300 nan 0.000 0.257 497 N N 1.556 120.354 118.700 0.164 0.000 2.412 497 N HA 0.086 4.826 4.740 0.000 0.000 0.258 497 N C 1.138 176.752 175.510 0.173 0.000 1.236 497 N CA 1.671 54.813 53.050 0.155 0.000 0.882 497 N CB 1.041 39.607 38.487 0.132 0.000 1.066 497 N HN 0.519 nan 8.380 nan 0.000 0.465 498 T N -0.583 114.089 114.554 0.196 0.000 2.958 498 T HA 0.162 4.512 4.350 0.000 0.000 0.256 498 T C 0.848 175.742 174.700 0.322 0.000 0.983 498 T CA -0.202 62.043 62.100 0.242 0.000 0.924 498 T CB -0.366 68.602 68.868 0.167 0.000 1.136 498 T HN 0.396 nan 8.240 nan 0.000 0.506 499 c N 4.179 122.905 118.600 0.211 0.000 2.585 499 c HA 0.427 4.997 4.570 0.000 0.000 0.406 499 c C -2.248 171.855 174.090 0.022 0.000 1.312 499 c CA -1.236 55.148 56.329 0.091 0.000 1.924 499 c CB 0.384 42.931 42.510 0.062 0.000 2.578 499 c HN 0.361 nan 8.230 nan 0.000 0.580 500 P HA 0.087 nan 4.420 nan 0.000 0.263 500 P C -0.154 176.887 177.300 -0.431 0.000 1.276 500 P CA 0.757 63.216 63.100 -1.068 0.000 0.986 500 P CB 0.154 31.137 31.700 -1.195 0.000 1.105 501 E N 2.599 122.736 120.200 -0.105 0.000 2.232 501 E HA 0.382 4.732 4.350 0.000 0.000 0.264 501 E C 0.021 176.685 176.600 0.107 0.000 0.973 501 E CA -1.123 55.297 56.400 0.034 0.000 0.849 501 E CB 2.076 31.848 29.700 0.120 0.000 1.198 501 E HN 0.324 nan 8.360 nan 0.000 0.407 502 I N 1.904 122.529 120.570 0.091 0.000 2.287 502 I HA 0.239 4.409 4.170 0.000 0.000 0.290 502 I C -0.628 175.575 176.117 0.143 0.000 1.069 502 I CA -0.122 61.248 61.300 0.117 0.000 1.237 502 I CB -0.357 37.683 38.000 0.066 0.000 1.418 502 I HN 0.604 nan 8.210 nan 0.000 0.481 503 c N 3.901 122.623 118.600 0.203 0.000 3.306 503 c HA 0.694 5.265 4.570 0.000 0.000 0.335 503 c C -1.718 172.554 174.090 0.304 0.000 1.382 503 c CA -0.873 55.580 56.329 0.206 0.000 1.254 503 c CB 0.928 43.535 42.510 0.162 0.000 1.555 503 c HN 0.957 nan 8.230 nan 0.000 0.463 504 W N 2.657 123.977 121.300 0.033 0.000 2.822 504 W HA 0.630 5.290 4.660 0.000 0.000 0.317 504 W C -0.942 175.538 176.519 -0.065 0.000 1.033 504 W CA -0.063 57.289 57.345 0.012 0.000 1.252 504 W CB 0.724 30.198 29.460 0.024 0.000 1.186 504 W HN 1.120 nan 8.180 nan 0.000 0.383 505 E N 4.454 124.414 120.200 -0.401 0.000 2.403 505 E HA 0.718 5.068 4.350 0.000 0.000 0.280 505 E C -0.285 176.027 176.600 -0.479 0.000 1.101 505 E CA -0.707 55.370 56.400 -0.538 0.000 0.856 505 E CB 1.474 31.016 29.700 -0.264 0.000 1.303 505 E HN 0.838 nan 8.360 nan 0.000 0.441 506 G N -0.485 108.009 108.800 -0.510 0.000 2.369 506 G HA2 0.397 4.357 3.960 0.000 0.000 0.295 506 G HA3 0.397 4.357 3.960 0.000 0.000 0.295 506 G C -1.151 173.622 174.900 -0.212 0.000 1.298 506 G CA -0.265 44.689 45.100 -0.243 0.000 0.940 506 G HN 1.384 nan 8.290 nan 0.000 0.536 507 V N -2.323 117.670 119.914 0.132 0.000 3.160 507 V HA 0.870 4.991 4.120 0.000 0.000 0.310 507 V C -0.927 175.422 176.094 0.425 0.000 1.181 507 V CA -1.150 61.292 62.300 0.237 0.000 1.047 507 V CB 1.967 33.850 31.823 0.100 0.000 1.068 507 V HN 1.776 nan 8.190 nan 0.000 0.441 508 Y N 3.246 123.688 120.300 0.238 0.000 2.593 508 Y HA 0.586 5.136 4.550 0.000 0.000 0.331 508 Y C -0.209 175.736 175.900 0.075 0.000 0.986 508 Y CA -0.528 57.679 58.100 0.179 0.000 1.262 508 Y CB 0.583 39.122 38.460 0.131 0.000 1.098 508 Y HN 0.783 nan 8.280 nan 0.000 0.506 509 N N 6.144 124.825 118.700 -0.032 0.000 2.558 509 N HA 0.105 4.845 4.740 0.000 0.000 0.242 509 N C -1.020 174.135 175.510 -0.591 0.000 0.979 509 N CA -0.513 52.410 53.050 -0.213 0.000 0.931 509 N CB 0.929 39.345 38.487 -0.119 0.000 1.122 509 N HN 0.724 nan 8.380 nan 0.000 0.508 510 D N 0.786 120.624 120.400 -0.937 0.000 2.433 510 D HA 0.583 5.223 4.640 0.000 0.000 0.255 510 D C -0.427 175.381 176.300 -0.820 0.000 1.226 510 D CA -0.811 52.252 54.000 -1.562 0.000 1.015 510 D CB 0.810 40.790 40.800 -1.368 0.000 1.091 510 D HN 0.332 nan 8.370 nan 0.000 0.527 511 A N -0.495 121.922 122.820 -0.672 0.000 2.408 511 A HA 0.501 4.821 4.320 0.000 0.000 0.295 511 A C -1.743 175.809 177.584 -0.055 0.000 1.040 511 A CA -0.830 51.074 52.037 -0.222 0.000 0.707 511 A CB 0.657 19.622 19.000 -0.058 0.000 1.235 511 A HN 0.446 nan 8.150 nan 0.000 0.418 512 F N 3.007 122.869 119.950 -0.148 0.000 2.385 512 F HA 0.520 5.047 4.527 0.000 0.000 0.360 512 F C 0.126 175.962 175.800 0.060 0.000 1.122 512 F CA -0.791 57.144 58.000 -0.108 0.000 1.090 512 F CB 1.161 40.036 39.000 -0.207 0.000 1.150 512 F HN 0.611 nan 8.300 nan 0.000 0.472 513 L N 8.061 129.292 121.223 0.014 0.000 2.499 513 L HA 0.123 4.463 4.340 0.000 0.000 0.273 513 L C 0.559 177.386 176.870 -0.072 0.000 1.195 513 L CA 0.722 55.456 54.840 -0.177 0.000 0.882 513 L CB 0.226 41.979 42.059 -0.510 0.000 1.133 513 L HN 0.746 nan 8.230 nan 0.000 0.483 514 I N -0.463 120.044 120.570 -0.104 0.000 4.456 514 I HA 0.437 4.607 4.170 0.000 0.000 0.329 514 I C -0.149 175.912 176.117 -0.093 0.000 1.313 514 I CA -0.045 61.247 61.300 -0.012 0.000 1.205 514 I CB 0.473 38.488 38.000 0.024 0.000 1.179 514 I HN 0.499 nan 8.210 nan 0.000 0.419 515 D N 2.045 122.324 120.400 -0.202 0.000 2.602 515 D HA 0.225 4.865 4.640 0.000 0.000 0.245 515 D C 0.345 176.449 176.300 -0.327 0.000 1.325 515 D CA -0.332 53.558 54.000 -0.184 0.000 0.952 515 D CB 2.368 43.110 40.800 -0.096 0.000 1.317 515 D HN 0.094 nan 8.370 nan 0.000 0.577 516 R N 3.513 123.829 120.500 -0.307 0.000 2.100 516 R HA 0.088 4.429 4.340 0.000 0.000 0.220 516 R C 1.927 178.159 176.300 -0.114 0.000 1.091 516 R CA 0.608 56.482 56.100 -0.377 0.000 0.986 516 R CB 0.159 30.305 30.300 -0.255 0.000 0.888 516 R HN 0.502 nan 8.270 nan 0.000 0.444 517 I N 0.994 121.533 120.570 -0.051 0.000 2.151 517 I HA -0.317 3.854 4.170 0.000 0.000 0.243 517 I C 0.851 177.003 176.117 0.058 0.000 1.080 517 I CA 1.820 63.129 61.300 0.016 0.000 1.339 517 I CB -0.356 37.648 38.000 0.007 0.000 1.039 517 I HN 0.309 nan 8.210 nan 0.000 0.409 518 N N -1.549 117.175 118.700 0.040 0.000 2.236 518 N HA 0.047 4.787 4.740 0.000 0.000 0.196 518 N C -0.591 175.016 175.510 0.162 0.000 1.114 518 N CA -0.296 52.805 53.050 0.084 0.000 0.859 518 N CB 0.199 38.719 38.487 0.054 0.000 0.982 518 N HN 0.218 nan 8.380 nan 0.000 0.493 519 W N 1.798 123.082 121.300 -0.026 0.000 6.691 519 W HA -0.207 4.454 4.660 0.000 0.000 0.427 519 W C -0.990 175.495 176.519 -0.057 0.000 1.730 519 W CA 0.035 57.352 57.345 -0.046 0.000 1.093 519 W CB -1.163 28.264 29.460 -0.055 0.000 2.949 519 W HN 0.045 nan 8.180 nan 0.000 1.461 520 I N 2.108 122.640 120.570 -0.062 0.000 2.377 520 I HA 0.390 4.560 4.170 0.000 0.000 0.293 520 I C 0.661 176.621 176.117 -0.261 0.000 0.987 520 I CA -0.516 60.711 61.300 -0.122 0.000 1.185 520 I CB 1.467 39.414 38.000 -0.088 0.000 1.341 520 I HN -0.146 nan 8.210 nan 0.000 0.455 521 S N 3.825 119.228 115.700 -0.495 0.000 2.599 521 S HA 0.860 5.330 4.470 0.000 0.000 0.294 521 S C -0.647 173.569 174.600 -0.641 0.000 1.094 521 S CA -0.722 57.169 58.200 -0.514 0.000 0.931 521 S CB 2.142 65.176 63.200 -0.277 0.000 1.093 521 S HN 0.698 nan 8.310 nan 0.000 0.488 522 A N 0.795 123.479 122.820 -0.226 0.000 2.365 522 A HA 0.966 5.286 4.320 0.000 0.000 0.318 522 A C 0.019 177.485 177.584 -0.197 0.000 1.091 522 A CA -0.524 51.396 52.037 -0.195 0.000 0.763 522 A CB 1.387 20.311 19.000 -0.127 0.000 1.248 522 A HN 1.109 nan 8.150 nan 0.000 0.442 523 G N -0.736 107.812 108.800 -0.419 0.000 2.649 523 G HA2 0.561 4.521 3.960 0.000 0.000 0.290 523 G HA3 0.561 4.521 3.960 0.000 0.000 0.290 523 G C -1.830 172.340 174.900 -1.218 0.000 1.426 523 G CA -0.426 44.196 45.100 -0.798 0.000 0.794 523 G HN 1.055 nan 8.290 nan 0.000 0.483 524 V N 0.800 119.996 119.914 -1.197 0.000 2.357 524 V HA 0.644 4.765 4.120 0.000 0.000 0.284 524 V C -0.965 174.574 176.094 -0.926 0.000 1.018 524 V CA -0.423 61.398 62.300 -0.797 0.000 0.841 524 V CB 0.349 31.965 31.823 -0.344 0.000 0.991 524 V HN 0.502 nan 8.190 nan 0.000 0.437 525 F N 3.982 123.838 119.950 -0.156 0.000 2.598 525 F HA 0.669 5.196 4.527 0.000 0.000 0.327 525 F C -0.053 175.680 175.800 -0.111 0.000 1.057 525 F CA -1.121 56.789 58.000 -0.151 0.000 0.957 525 F CB 1.565 40.444 39.000 -0.202 0.000 1.278 525 F HN 0.163 nan 8.300 nan 0.000 0.484 526 L N 1.669 122.942 121.223 0.082 0.000 2.262 526 L HA 0.297 4.637 4.340 0.000 0.000 0.288 526 L C -0.264 176.598 176.870 -0.012 0.000 1.035 526 L CA -0.488 54.358 54.840 0.010 0.000 0.820 526 L CB 0.713 42.765 42.059 -0.012 0.000 1.204 526 L HN 0.536 nan 8.230 nan 0.000 0.424 527 D N 2.459 122.854 120.400 -0.007 0.000 2.801 527 D HA 0.113 4.753 4.640 0.000 0.000 0.232 527 D C -0.333 175.953 176.300 -0.024 0.000 1.128 527 D CA 0.419 54.413 54.000 -0.012 0.000 1.003 527 D CB 0.352 41.158 40.800 0.011 0.000 1.110 527 D HN 0.408 nan 8.370 nan 0.000 0.477 528 S N 1.028 116.696 115.700 -0.053 0.000 2.556 528 S HA 0.335 4.805 4.470 0.000 0.000 0.271 528 S C 0.731 175.278 174.600 -0.089 0.000 1.135 528 S CA -0.752 57.418 58.200 -0.051 0.000 0.858 528 S CB 1.161 64.335 63.200 -0.044 0.000 1.114 528 S HN 0.118 nan 8.310 nan 0.000 0.468 529 N N 1.814 120.476 118.700 -0.064 0.000 2.148 529 N HA 0.094 4.834 4.740 0.000 0.000 0.186 529 N C 0.738 176.200 175.510 -0.080 0.000 1.031 529 N CA 1.170 54.170 53.050 -0.084 0.000 0.848 529 N CB -0.078 38.400 38.487 -0.015 0.000 1.005 529 N HN 0.671 nan 8.380 nan 0.000 0.427 530 Q N -0.766 119.002 119.800 -0.053 0.000 2.135 530 Q HA 0.279 4.619 4.340 0.000 0.000 0.222 530 Q C -0.671 175.297 176.000 -0.052 0.000 0.808 530 Q CA 0.023 55.795 55.803 -0.052 0.000 1.049 530 Q CB 1.329 30.046 28.738 -0.035 0.000 1.168 530 Q HN 0.013 nan 8.270 nan 0.000 0.483 531 T N 0.017 114.539 114.554 -0.054 0.000 2.893 531 T HA 0.483 4.833 4.350 0.000 0.000 0.293 531 T C -0.954 173.716 174.700 -0.051 0.000 1.027 531 T CA -0.459 61.612 62.100 -0.049 0.000 0.988 531 T CB 1.637 70.480 68.868 -0.042 0.000 1.043 531 T HN 0.079 nan 8.240 nan 0.000 0.461 532 A N 3.723 126.515 122.820 -0.047 0.000 3.091 532 A HA 0.511 4.831 4.320 0.000 0.000 0.264 532 A C 0.382 177.936 177.584 -0.051 0.000 1.673 532 A CA -0.253 51.760 52.037 -0.040 0.000 1.362 532 A CB -0.578 18.407 19.000 -0.026 0.000 1.137 532 A HN 0.749 nan 8.150 nan 0.000 0.617 533 E N 0.097 120.265 120.200 -0.053 0.000 2.433 533 E HA 0.497 4.848 4.350 0.000 0.000 0.278 533 E C -0.809 175.763 176.600 -0.047 0.000 0.976 533 E CA -1.294 55.068 56.400 -0.063 0.000 0.793 533 E CB 0.744 30.397 29.700 -0.079 0.000 1.311 533 E HN 0.040 nan 8.360 nan 0.000 0.460 534 N N 0.831 119.502 118.700 -0.049 0.000 2.606 534 N HA -0.067 4.673 4.740 0.000 0.000 0.274 534 N C -2.822 172.669 175.510 -0.030 0.000 1.242 534 N CA 0.063 53.091 53.050 -0.036 0.000 0.648 534 N CB -0.468 38.003 38.487 -0.026 0.000 0.904 534 N HN 0.396 nan 8.380 nan 0.000 0.550 535 P HA 0.234 nan 4.420 nan 0.000 0.281 535 P C -0.595 176.670 177.300 -0.059 0.000 1.286 535 P CA -0.243 62.823 63.100 -0.057 0.000 0.772 535 P CB 0.906 32.559 31.700 -0.078 0.000 0.862 536 V N 5.587 125.490 119.914 -0.020 0.000 2.378 536 V HA 0.284 4.404 4.120 0.000 0.000 0.288 536 V C -0.142 175.981 176.094 0.049 0.000 1.016 536 V CA -0.734 61.581 62.300 0.026 0.000 0.840 536 V CB 1.059 32.919 31.823 0.061 0.000 0.994 536 V HN 0.422 nan 8.190 nan 0.000 0.431 537 F N 5.415 125.311 119.950 -0.090 0.000 2.487 537 F HA 0.434 4.961 4.527 0.000 0.000 0.364 537 F C 0.782 176.597 175.800 0.025 0.000 1.126 537 F CA 0.256 58.208 58.000 -0.081 0.000 1.135 537 F CB 0.567 39.497 39.000 -0.117 0.000 1.127 537 F HN 0.595 nan 8.300 nan 0.000 0.559 538 T N 4.403 118.929 114.554 -0.047 0.000 2.841 538 T HA 0.641 4.991 4.350 0.000 0.000 0.283 538 T C -0.944 173.837 174.700 0.134 0.000 1.000 538 T CA -0.801 61.390 62.100 0.151 0.000 0.977 538 T CB 1.362 70.368 68.868 0.231 0.000 0.979 538 T HN 0.277 nan 8.240 nan 0.000 0.446 539 V N 5.549 125.466 119.914 0.005 0.000 2.427 539 V HA 0.802 4.922 4.120 0.000 0.000 0.286 539 V C -0.392 175.679 176.094 -0.038 0.000 1.034 539 V CA -0.585 61.611 62.300 -0.174 0.000 0.893 539 V CB 0.370 31.795 31.823 -0.664 0.000 0.982 539 V HN 0.952 nan 8.190 nan 0.000 0.452 540 F N 2.763 122.665 119.950 -0.079 0.000 2.668 540 F HA 0.805 5.332 4.527 0.000 0.000 0.309 540 F C -0.896 174.960 175.800 0.094 0.000 1.117 540 F CA -1.216 56.782 58.000 -0.003 0.000 0.951 540 F CB 1.553 40.544 39.000 -0.015 0.000 1.323 540 F HN 0.266 nan 8.300 nan 0.000 0.451 541 K N 0.494 121.070 120.400 0.293 0.000 2.346 541 K HA 0.306 4.626 4.320 0.000 0.000 0.238 541 K C -0.414 176.389 176.600 0.339 0.000 1.039 541 K CA -0.864 55.583 56.287 0.268 0.000 0.861 541 K CB 1.594 34.197 32.500 0.172 0.000 1.278 541 K HN 0.600 nan 8.250 nan 0.000 0.460 542 D N 0.981 121.532 120.400 0.253 0.000 2.133 542 D HA -0.184 4.456 4.640 0.000 0.000 0.192 542 D C 0.476 176.863 176.300 0.144 0.000 1.001 542 D CA 1.655 55.769 54.000 0.190 0.000 0.844 542 D CB 0.026 40.875 40.800 0.082 0.000 0.944 542 D HN 0.433 nan 8.370 nan 0.000 0.447 543 N N -0.167 118.602 118.700 0.115 0.000 2.305 543 N HA 0.124 4.864 4.740 0.000 0.000 0.248 543 N C -0.616 174.938 175.510 0.073 0.000 1.290 543 N CA -0.023 53.072 53.050 0.075 0.000 0.873 543 N CB 1.732 40.248 38.487 0.049 0.000 1.261 543 N HN 0.168 nan 8.380 nan 0.000 0.504 544 E N 1.178 121.443 120.200 0.108 0.000 2.291 544 E HA 0.388 4.738 4.350 0.000 0.000 0.276 544 E C -1.039 175.643 176.600 0.138 0.000 0.896 544 E CA -0.455 56.007 56.400 0.103 0.000 0.774 544 E CB 2.536 32.295 29.700 0.100 0.000 1.227 544 E HN 0.076 nan 8.360 nan 0.000 0.413 545 I N 5.342 125.976 120.570 0.107 0.000 2.301 545 I HA 0.097 4.268 4.170 0.000 0.000 0.292 545 I C 1.267 177.452 176.117 0.113 0.000 1.046 545 I CA -0.042 61.330 61.300 0.119 0.000 1.282 545 I CB 0.584 38.629 38.000 0.074 0.000 1.409 545 I HN 0.518 nan 8.210 nan 0.000 0.484 546 L N 7.020 128.305 121.223 0.103 0.000 1.971 546 L HA -0.020 4.320 4.340 0.000 0.000 0.208 546 L C 0.226 177.277 176.870 0.302 0.000 1.083 546 L CA 1.224 56.180 54.840 0.193 0.000 0.753 546 L CB -0.553 41.640 42.059 0.223 0.000 0.893 546 L HN 0.532 nan 8.230 nan 0.000 0.436 547 Y N -1.070 119.291 120.300 0.102 0.000 2.634 547 Y HA 0.744 5.294 4.550 0.000 0.000 0.340 547 Y C -0.218 175.765 175.900 0.138 0.000 1.058 547 Y CA -1.606 56.552 58.100 0.095 0.000 1.081 547 Y CB 1.196 39.696 38.460 0.067 0.000 1.295 547 Y HN 0.034 nan 8.280 nan 0.000 0.487 548 R N 1.148 121.795 120.500 0.244 0.000 2.781 548 R HA 0.958 5.299 4.340 0.000 0.000 0.268 548 R C -2.141 174.268 176.300 0.181 0.000 1.047 548 R CA -1.196 55.024 56.100 0.200 0.000 0.925 548 R CB 1.688 32.075 30.300 0.146 0.000 1.246 548 R HN 1.316 nan 8.270 nan 0.000 0.456 549 A N 1.302 124.219 122.820 0.161 0.000 2.500 549 A HA 0.260 4.580 4.320 0.000 0.000 0.288 549 A C -1.227 176.385 177.584 0.046 0.000 1.045 549 A CA -0.647 51.440 52.037 0.083 0.000 0.830 549 A CB 1.835 20.856 19.000 0.034 0.000 1.337 549 A HN 0.627 nan 8.150 nan 0.000 0.400 550 Q N 2.005 121.812 119.800 0.012 0.000 2.289 550 Q HA 0.227 4.567 4.340 0.000 0.000 0.273 550 Q C 0.598 176.551 176.000 -0.078 0.000 1.029 550 Q CA -0.045 55.745 55.803 -0.022 0.000 0.896 550 Q CB 0.730 29.459 28.738 -0.014 0.000 1.182 550 Q HN 0.807 nan 8.270 nan 0.000 0.385 551 L N 1.720 122.855 121.223 -0.147 0.000 2.179 551 L HA -0.011 4.329 4.340 0.000 0.000 0.208 551 L C 0.920 177.701 176.870 -0.149 0.000 1.096 551 L CA 0.781 55.447 54.840 -0.290 0.000 0.779 551 L CB -0.119 41.590 42.059 -0.583 0.000 0.922 551 L HN 0.652 nan 8.230 nan 0.000 0.443 552 A N -1.402 121.369 122.820 -0.082 0.000 4.238 552 A HA 0.647 4.967 4.320 0.000 0.000 0.196 552 A C -0.390 177.179 177.584 -0.025 0.000 0.732 552 A CA -0.314 51.706 52.037 -0.029 0.000 0.721 552 A CB 0.383 19.379 19.000 -0.008 0.000 1.642 552 A HN -0.016 nan 8.150 nan 0.000 0.861 553 S N -0.403 115.284 115.700 -0.021 0.000 2.693 553 S HA 0.392 4.862 4.470 0.000 0.000 0.276 553 S C 0.604 175.187 174.600 -0.027 0.000 1.192 553 S CA -0.255 57.932 58.200 -0.021 0.000 0.994 553 S CB 1.159 64.348 63.200 -0.018 0.000 1.012 553 S HN 0.566 nan 8.310 nan 0.000 0.550 554 E N 1.398 121.585 120.200 -0.022 0.000 2.097 554 E HA -0.170 4.181 4.350 0.000 0.000 0.196 554 E C 0.641 177.220 176.600 -0.034 0.000 1.000 554 E CA 1.631 58.017 56.400 -0.022 0.000 0.804 554 E CB -0.153 29.539 29.700 -0.015 0.000 0.740 554 E HN 0.721 nan 8.360 nan 0.000 0.454 555 D N -1.273 119.103 120.400 -0.041 0.000 2.491 555 D HA 0.036 4.676 4.640 0.000 0.000 0.228 555 D C -0.463 175.784 176.300 -0.090 0.000 1.183 555 D CA -0.171 53.794 54.000 -0.058 0.000 0.827 555 D CB -0.165 40.606 40.800 -0.048 0.000 0.989 555 D HN -0.223 nan 8.370 nan 0.000 0.494 556 T N 1.434 115.936 114.554 -0.086 0.000 2.832 556 T HA 0.152 4.502 4.350 0.000 0.000 0.296 556 T C 0.263 174.866 174.700 -0.161 0.000 0.968 556 T CA -0.556 61.473 62.100 -0.118 0.000 1.107 556 T CB 0.457 69.284 68.868 -0.068 0.000 0.916 556 T HN 0.115 nan 8.240 nan 0.000 0.517 557 N N 2.332 120.852 118.700 -0.300 0.000 2.497 557 N HA 0.522 5.262 4.740 0.000 0.000 0.271 557 N C -0.454 174.962 175.510 -0.156 0.000 1.142 557 N CA -0.237 52.619 53.050 -0.323 0.000 0.965 557 N CB 1.316 39.368 38.487 -0.725 0.000 1.077 557 N HN 0.732 nan 8.380 nan 0.000 0.462 558 A N 1.232 124.014 122.820 -0.063 0.000 2.587 558 A HA 0.541 4.861 4.320 0.000 0.000 0.293 558 A C -0.244 177.354 177.584 0.023 0.000 1.087 558 A CA -0.483 51.560 52.037 0.009 0.000 0.692 558 A CB 2.160 21.164 19.000 0.006 0.000 1.291 558 A HN 0.658 nan 8.150 nan 0.000 0.407 559 Q N -0.013 119.818 119.800 0.052 0.000 3.011 559 Q HA 0.371 4.711 4.340 0.000 0.000 0.223 559 Q C -0.259 175.784 176.000 0.072 0.000 1.127 559 Q CA -0.463 55.371 55.803 0.053 0.000 0.412 559 Q CB 0.565 29.338 28.738 0.059 0.000 5.323 559 Q HN 0.701 nan 8.270 nan 0.000 0.286 560 K N 1.653 122.107 120.400 0.090 0.000 2.416 560 K HA 0.108 4.428 4.320 0.000 0.000 0.283 560 K C -1.185 175.480 176.600 0.108 0.000 1.037 560 K CA 0.454 56.818 56.287 0.129 0.000 0.995 560 K CB 0.597 33.155 32.500 0.097 0.000 0.938 560 K HN 0.462 nan 8.250 nan 0.000 0.475 561 T N 2.212 116.840 114.554 0.124 0.000 2.841 561 T HA 0.540 4.890 4.350 0.000 0.000 0.283 561 T C -0.211 174.541 174.700 0.087 0.000 1.000 561 T CA -0.900 61.233 62.100 0.054 0.000 0.977 561 T CB 0.599 69.424 68.868 -0.071 0.000 0.979 561 T HN 0.487 nan 8.240 nan 0.000 0.446 562 I N 3.079 123.689 120.570 0.067 0.000 2.439 562 I HA 0.315 4.485 4.170 0.000 0.000 0.283 562 I C -0.210 175.920 176.117 0.021 0.000 1.023 562 I CA -0.617 60.731 61.300 0.081 0.000 1.100 562 I CB 2.042 40.089 38.000 0.077 0.000 1.238 562 I HN 0.720 nan 8.210 nan 0.000 0.445 563 T N 5.075 119.600 114.554 -0.048 0.000 2.794 563 T HA 0.433 4.784 4.350 0.000 0.000 0.280 563 T C -0.312 174.335 174.700 -0.088 0.000 0.987 563 T CA -0.735 61.326 62.100 -0.065 0.000 0.993 563 T CB 0.930 69.707 68.868 -0.151 0.000 0.939 563 T HN 0.369 nan 8.240 nan 0.000 0.449 564 N N 1.284 119.887 118.700 -0.163 0.000 2.249 564 N HA 0.491 5.231 4.740 0.000 0.000 0.296 564 N C -1.248 173.883 175.510 -0.633 0.000 1.051 564 N CA -0.352 52.416 53.050 -0.470 0.000 0.815 564 N CB 1.965 40.385 38.487 -0.111 0.000 1.487 564 N HN 0.557 nan 8.380 nan 0.000 0.475 565 c N 2.067 119.747 118.600 -1.534 0.000 2.529 565 c HA 0.842 5.412 4.570 0.000 0.000 0.329 565 c C -0.279 173.618 174.090 -0.322 0.000 1.194 565 c CA -0.661 55.150 56.329 -0.863 0.000 1.779 565 c CB -0.095 42.066 42.510 -0.581 0.000 2.322 565 c HN 0.792 nan 8.230 nan 0.000 0.500 566 F N -0.674 119.229 119.950 -0.078 0.000 3.215 566 F HA 0.833 5.360 4.527 0.000 0.000 0.326 566 F C -1.607 174.253 175.800 0.100 0.000 1.189 566 F CA -1.458 56.557 58.000 0.025 0.000 0.905 566 F CB 0.498 39.497 39.000 -0.002 0.000 1.485 566 F HN 0.240 nan 8.300 nan 0.000 0.508 567 L N 1.894 123.344 121.223 0.378 0.000 2.346 567 L HA 0.692 5.033 4.340 0.000 0.000 0.274 567 L C -1.622 175.452 176.870 0.341 0.000 1.007 567 L CA -1.130 53.874 54.840 0.273 0.000 0.818 567 L CB 2.060 44.223 42.059 0.174 0.000 1.284 567 L HN 0.586 nan 8.230 nan 0.000 0.424 568 L N 3.530 124.946 121.223 0.322 0.000 2.457 568 L HA 0.377 4.717 4.340 0.000 0.000 0.266 568 L C -0.384 176.602 176.870 0.194 0.000 0.979 568 L CA -0.500 54.474 54.840 0.223 0.000 0.857 568 L CB 0.904 43.041 42.059 0.130 0.000 1.213 568 L HN 0.532 nan 8.230 nan 0.000 0.418 569 K N 4.640 125.111 120.400 0.119 0.000 3.244 569 K HA -0.262 4.058 4.320 0.000 0.000 0.270 569 K C 0.711 177.371 176.600 0.101 0.000 1.016 569 K CA 0.916 57.260 56.287 0.095 0.000 0.754 569 K CB -1.122 31.433 32.500 0.092 0.000 1.326 569 K HN 0.942 nan 8.250 nan 0.000 0.465 570 N N -0.304 118.454 118.700 0.097 0.000 2.717 570 N HA -0.231 4.509 4.740 0.000 0.000 0.248 570 N C -0.953 174.607 175.510 0.083 0.000 1.099 570 N CA 1.752 54.851 53.050 0.083 0.000 0.843 570 N CB -0.170 38.351 38.487 0.057 0.000 1.155 570 N HN 0.469 nan 8.380 nan 0.000 0.580 571 K N 0.954 121.427 120.400 0.122 0.000 2.156 571 K HA 0.405 4.725 4.320 0.000 0.000 0.271 571 K C 0.361 177.021 176.600 0.101 0.000 0.995 571 K CA -0.455 55.887 56.287 0.091 0.000 0.890 571 K CB 1.371 33.940 32.500 0.116 0.000 1.073 571 K HN 0.119 nan 8.250 nan 0.000 0.454 572 I N 2.916 123.467 120.570 -0.032 0.000 2.517 572 I HA 0.013 4.183 4.170 0.000 0.000 0.285 572 I C -0.479 175.480 176.117 -0.262 0.000 1.106 572 I CA 0.120 61.366 61.300 -0.091 0.000 1.402 572 I CB 0.152 38.098 38.000 -0.088 0.000 1.399 572 I HN 0.378 nan 8.210 nan 0.000 0.535 573 W N 5.593 126.634 121.300 -0.433 0.000 2.689 573 W HA 0.509 5.169 4.660 0.000 0.000 0.340 573 W C -0.672 175.331 176.519 -0.860 0.000 1.060 573 W CA -0.237 56.758 57.345 -0.584 0.000 1.218 573 W CB 1.666 30.792 29.460 -0.556 0.000 1.410 573 W HN 0.321 nan 8.180 nan 0.000 0.528 574 c N 3.563 122.030 118.600 -0.221 0.000 2.455 574 c HA 0.631 5.201 4.570 0.000 0.000 0.320 574 c C -0.117 174.029 174.090 0.092 0.000 1.226 574 c CA -0.761 55.484 56.329 -0.139 0.000 1.569 574 c CB 0.231 42.816 42.510 0.125 0.000 2.200 574 c HN 0.405 nan 8.230 nan 0.000 0.491 575 I N 2.812 123.481 120.570 0.165 0.000 2.389 575 I HA 0.310 4.480 4.170 0.000 0.000 0.288 575 I C -0.147 176.074 176.117 0.173 0.000 0.999 575 I CA 0.324 61.761 61.300 0.228 0.000 1.129 575 I CB 1.517 39.674 38.000 0.262 0.000 1.288 575 I HN 0.592 nan 8.210 nan 0.000 0.444 576 S N 6.966 122.803 115.700 0.227 0.000 2.449 576 S HA 0.486 4.956 4.470 0.000 0.000 0.310 576 S C -0.488 174.241 174.600 0.214 0.000 1.096 576 S CA -0.507 57.817 58.200 0.207 0.000 1.095 576 S CB 1.695 65.050 63.200 0.258 0.000 1.007 576 S HN 0.454 nan 8.310 nan 0.000 0.474 577 L N 5.172 126.478 121.223 0.138 0.000 2.265 577 L HA 0.644 4.984 4.340 0.000 0.000 0.288 577 L C -1.329 175.632 176.870 0.151 0.000 1.058 577 L CA -0.268 54.647 54.840 0.125 0.000 0.809 577 L CB 0.549 42.671 42.059 0.104 0.000 1.179 577 L HN 0.403 nan 8.230 nan 0.000 0.429 578 V N 4.706 124.739 119.914 0.199 0.000 2.443 578 V HA 0.264 4.385 4.120 0.000 0.000 0.293 578 V C -0.186 176.010 176.094 0.169 0.000 1.021 578 V CA -0.780 61.646 62.300 0.210 0.000 0.848 578 V CB 1.527 33.555 31.823 0.342 0.000 0.998 578 V HN 0.694 nan 8.190 nan 0.000 0.424 579 E N 4.692 124.966 120.200 0.122 0.000 2.271 579 E HA 0.274 4.624 4.350 0.000 0.000 0.255 579 E C -0.696 175.989 176.600 0.141 0.000 1.177 579 E CA 0.361 56.830 56.400 0.115 0.000 0.946 579 E CB 0.758 30.513 29.700 0.092 0.000 1.009 579 E HN 0.514 nan 8.360 nan 0.000 0.451 580 I N 4.207 124.880 120.570 0.171 0.000 2.656 580 I HA 0.387 4.557 4.170 0.000 0.000 0.292 580 I C -1.586 174.683 176.117 0.255 0.000 1.144 580 I CA -0.900 60.507 61.300 0.179 0.000 1.038 580 I CB 1.399 39.519 38.000 0.200 0.000 1.244 580 I HN 0.471 nan 8.210 nan 0.000 0.420 581 Y N 4.305 124.627 120.300 0.037 0.000 2.604 581 Y HA 0.632 5.182 4.550 0.000 0.000 0.331 581 Y C -2.257 173.655 175.900 0.020 0.000 1.158 581 Y CA -1.188 56.926 58.100 0.024 0.000 1.056 581 Y CB 0.901 39.366 38.460 0.009 0.000 1.330 581 Y HN 0.516 nan 8.280 nan 0.000 0.457 582 D N 0.433 120.811 120.400 -0.037 0.000 2.362 582 D HA 0.365 5.005 4.640 0.000 0.000 0.247 582 D C -0.248 176.059 176.300 0.012 0.000 1.050 582 D CA -0.685 53.223 54.000 -0.152 0.000 0.839 582 D CB 1.713 42.470 40.800 -0.071 0.000 1.283 582 D HN 0.820 nan 8.370 nan 0.000 0.477 583 T N -0.390 114.134 114.554 -0.050 0.000 2.819 583 T HA 0.278 4.628 4.350 0.000 0.000 0.282 583 T C 1.266 176.044 174.700 0.130 0.000 1.013 583 T CA 0.668 62.836 62.100 0.113 0.000 1.159 583 T CB -0.266 68.629 68.868 0.045 0.000 1.007 583 T HN 1.404 nan 8.240 nan 0.000 0.514 584 G N 3.280 112.181 108.800 0.168 0.000 2.144 584 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 584 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 584 G C -0.473 174.471 174.900 0.073 0.000 0.988 584 G CA -0.045 45.109 45.100 0.090 0.000 0.659 584 G HN 1.133 nan 8.290 nan 0.000 0.522 585 D N 0.030 120.493 120.400 0.105 0.000 2.283 585 D HA 0.478 5.118 4.640 0.000 0.000 0.248 585 D C 1.113 177.413 176.300 0.001 0.000 1.072 585 D CA -0.600 53.433 54.000 0.056 0.000 0.929 585 D CB 0.517 41.361 40.800 0.074 0.000 1.182 585 D HN 0.129 nan 8.370 nan 0.000 0.433 586 N N -0.358 118.334 118.700 -0.013 0.000 2.051 586 N HA -0.073 4.667 4.740 0.000 0.000 0.192 586 N C 0.251 175.723 175.510 -0.064 0.000 1.049 586 N CA 0.759 53.789 53.050 -0.034 0.000 0.845 586 N CB 0.097 38.569 38.487 -0.024 0.000 1.031 586 N HN 0.334 nan 8.380 nan 0.000 0.425 587 V N 1.903 121.781 119.914 -0.061 0.000 2.370 587 V HA 0.368 4.488 4.120 0.000 0.000 0.279 587 V C -0.657 175.373 176.094 -0.107 0.000 1.029 587 V CA -0.681 61.567 62.300 -0.086 0.000 0.870 587 V CB 0.381 32.163 31.823 -0.069 0.000 0.984 587 V HN 0.112 nan 8.190 nan 0.000 0.451 588 I N 8.579 129.045 120.570 -0.174 0.000 2.395 588 I HA 0.604 4.774 4.170 0.000 0.000 0.289 588 I C 0.289 176.326 176.117 -0.133 0.000 1.023 588 I CA -0.206 60.963 61.300 -0.217 0.000 1.350 588 I CB 0.910 38.639 38.000 -0.453 0.000 1.409 588 I HN 0.805 nan 8.210 nan 0.000 0.507 589 R N 5.672 126.135 120.500 -0.061 0.000 2.690 589 R HA 0.561 4.901 4.340 0.000 0.000 0.269 589 R C -3.277 173.031 176.300 0.012 0.000 1.037 589 R CA -1.653 54.419 56.100 -0.047 0.000 0.877 589 R CB 1.138 31.396 30.300 -0.069 0.000 1.255 589 R HN 0.118 nan 8.270 nan 0.000 0.467 590 P HA 0.238 nan 4.420 nan 0.000 0.274 590 P C -1.190 176.116 177.300 0.011 0.000 1.231 590 P CA -0.453 62.682 63.100 0.058 0.000 0.790 590 P CB 0.685 32.441 31.700 0.093 0.000 0.951 591 K N 1.171 121.557 120.400 -0.024 0.000 2.281 591 K HA 0.598 4.919 4.320 0.000 0.000 0.242 591 K C -1.031 175.362 176.600 -0.344 0.000 0.971 591 K CA -0.953 55.199 56.287 -0.225 0.000 0.834 591 K CB 1.157 33.445 32.500 -0.352 0.000 1.181 591 K HN 0.194 nan 8.250 nan 0.000 0.435 592 L N 2.353 123.291 121.223 -0.476 0.000 2.313 592 L HA 0.446 4.787 4.340 0.000 0.000 0.283 592 L C -1.283 175.280 176.870 -0.511 0.000 1.013 592 L CA -0.138 54.492 54.840 -0.350 0.000 0.816 592 L CB 0.569 42.497 42.059 -0.218 0.000 1.236 592 L HN 0.446 nan 8.230 nan 0.000 0.419 593 F N 2.706 122.678 119.950 0.037 0.000 2.449 593 F HA 0.697 5.224 4.527 0.000 0.000 0.342 593 F C 0.522 176.362 175.800 0.065 0.000 1.127 593 F CA -0.842 57.182 58.000 0.040 0.000 0.975 593 F CB 1.493 40.516 39.000 0.037 0.000 1.146 593 F HN 0.505 nan 8.300 nan 0.000 0.444 594 A N 2.935 125.898 122.820 0.239 0.000 2.328 594 A HA 0.733 5.054 4.320 0.000 0.000 0.284 594 A C -0.739 177.010 177.584 0.276 0.000 1.160 594 A CA -0.489 51.728 52.037 0.300 0.000 0.818 594 A CB 0.621 19.791 19.000 0.283 0.000 1.087 594 A HN 0.590 nan 8.150 nan 0.000 0.504 595 V N 4.356 124.362 119.914 0.153 0.000 2.443 595 V HA 0.183 4.303 4.120 0.000 0.000 0.272 595 V C 0.218 176.025 176.094 -0.478 0.000 1.002 595 V CA -0.718 61.416 62.300 -0.276 0.000 0.840 595 V CB 1.036 32.354 31.823 -0.841 0.000 1.042 595 V HN 0.996 nan 8.190 nan 0.000 0.446 596 K N 4.286 124.089 120.400 -0.995 0.000 2.448 596 K HA 0.228 4.548 4.320 0.000 0.000 0.278 596 K C -0.381 175.807 176.600 -0.687 0.000 1.009 596 K CA -0.265 55.129 56.287 -1.488 0.000 0.995 596 K CB 0.538 31.889 32.500 -1.916 0.000 0.917 596 K HN 0.427 nan 8.250 nan 0.000 0.481 597 I N 6.720 126.981 120.570 -0.514 0.000 2.342 597 I HA 0.219 4.389 4.170 0.000 0.000 0.291 597 I C -2.065 173.945 176.117 -0.178 0.000 1.010 597 I CA -2.812 58.364 61.300 -0.206 0.000 1.308 597 I CB 0.705 38.651 38.000 -0.090 0.000 1.400 597 I HN 0.507 nan 8.210 nan 0.000 0.488 598 P HA 0.238 nan 4.420 nan 0.000 0.280 598 P C 0.532 177.763 177.300 -0.116 0.000 1.244 598 P CA -0.328 62.684 63.100 -0.146 0.000 0.784 598 P CB 1.390 32.982 31.700 -0.181 0.000 0.913 599 E N 2.010 122.148 120.200 -0.104 0.000 2.051 599 E HA -0.107 4.243 4.350 0.000 0.000 0.189 599 E C 0.315 176.863 176.600 -0.086 0.000 0.979 599 E CA 0.626 56.981 56.400 -0.075 0.000 0.803 599 E CB 0.124 29.790 29.700 -0.056 0.000 0.761 599 E HN 0.398 nan 8.360 nan 0.000 0.451 600 Q N -0.075 119.667 119.800 -0.097 0.000 2.354 600 Q HA 0.075 4.415 4.340 0.000 0.000 0.244 600 Q C 0.025 175.937 176.000 -0.148 0.000 0.969 600 Q CA 0.006 55.749 55.803 -0.099 0.000 0.885 600 Q CB 1.610 30.299 28.738 -0.081 0.000 1.241 600 Q HN 0.330 nan 8.270 nan 0.000 0.461 601 c N 1.060 119.581 118.600 -0.132 0.000 2.780 601 c HA 0.118 4.688 4.570 0.000 0.000 0.287 601 c C 1.785 175.797 174.090 -0.130 0.000 1.288 601 c CA 0.275 56.503 56.329 -0.168 0.000 1.713 601 c CB -0.527 41.908 42.510 -0.124 0.000 1.955 601 c HN 0.884 nan 8.230 nan 0.000 0.613 602 T N -0.028 114.463 114.554 -0.104 0.000 3.166 602 T HA 0.607 4.957 4.350 0.000 0.000 0.182 602 T C 0.674 175.332 174.700 -0.069 0.000 0.810 602 T CA 0.968 63.024 62.100 -0.073 0.000 1.441 602 T CB -0.066 68.770 68.868 -0.053 0.000 2.201 602 T HN 0.287 nan 8.240 nan 0.000 0.414 603 A N 0.000 122.785 122.820 -0.059 0.000 2.254 603 A HA 0.000 4.320 4.320 0.000 0.000 0.244 603 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 603 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 603 A HN 0.000 nan 8.150 nan 0.000 0.486