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 1xlx_1_B DATA FIRST_RESID 163 DATA SEQUENCE EDHLAKELED LNKWGLNIFN VAGYSHNRPL TXIMYAIFQE RDLLKTFRIS DATA SEQUENCE SDTFITYMMT LEDHYHSDVA YHNSLHAADV AQSTHVLLST PALDAVFTDL DATA SEQUENCE EILAAIFAAA IHDVDHPGVS NQFLINTNSE LALMYNDESV LENHHLAVGF DATA SEQUENCE KLLQEEHCDI FMNLTKKQRQ TLRKMVIDMV LATDMSKHMS LLADLKTMVE DATA SEQUENCE TKKVTSSGVL LLDNYTDRIQ VLRNMVHCAD LSNPTKSLEL YRQWTDRIME DATA SEQUENCE EFFQQGDKER ERGMEISPMC DKHTASVEKS QVGFIDYIVH PLWETWADLV DATA SEQUENCE QPDAQDILDT LEDNRNWYQS MIP 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 163 E HA 0.000 nan 4.350 nan 0.000 0.291 163 E C 0.000 176.552 176.600 -0.079 0.000 1.382 163 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 163 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 164 D N -0.272 120.044 120.400 -0.139 0.000 2.088 164 D HA -0.146 4.493 4.640 -0.002 0.000 0.191 164 D C 1.654 177.791 176.300 -0.271 0.000 0.992 164 D CA 1.869 55.741 54.000 -0.213 0.000 0.831 164 D CB -0.478 40.152 40.800 -0.283 0.000 0.973 164 D HN 0.355 nan 8.370 nan 0.000 0.447 165 H N 0.021 118.901 119.070 -0.317 0.000 2.353 165 H HA -0.121 4.434 4.556 -0.002 0.000 0.298 165 H C 2.256 177.337 175.328 -0.413 0.000 1.103 165 H CA 0.851 56.581 56.048 -0.530 0.000 1.293 165 H CB -0.493 28.511 29.762 -1.264 0.000 1.372 165 H HN 0.112 nan 8.280 nan 0.000 0.501 166 L N 1.202 122.310 121.223 -0.191 0.000 2.012 166 L HA -0.092 4.247 4.340 -0.002 0.000 0.210 166 L C 2.544 179.441 176.870 0.045 0.000 1.073 166 L CA 2.084 56.952 54.840 0.047 0.000 0.748 166 L CB -1.097 41.018 42.059 0.093 0.000 0.891 166 L HN 0.163 nan 8.230 nan 0.000 0.431 167 A N -0.573 122.245 122.820 -0.003 0.000 1.933 167 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 167 A C 2.457 180.046 177.584 0.009 0.000 1.175 167 A CA 1.911 53.952 52.037 0.006 0.000 0.628 167 A CB -0.631 18.360 19.000 -0.014 0.000 0.814 167 A HN 0.545 nan 8.150 nan 0.000 0.444 168 K N -0.590 119.804 120.400 -0.010 0.000 2.148 168 K HA -0.157 4.162 4.320 -0.002 0.000 0.204 168 K C 1.886 178.517 176.600 0.052 0.000 1.050 168 K CA 1.494 57.786 56.287 0.009 0.000 0.942 168 K CB -0.064 32.428 32.500 -0.013 0.000 0.724 168 K HN 0.360 nan 8.250 nan 0.000 0.446 169 E N 0.622 120.872 120.200 0.084 0.000 2.106 169 E HA -0.068 4.281 4.350 -0.002 0.000 0.192 169 E C 1.383 178.037 176.600 0.089 0.000 0.984 169 E CA 0.984 57.456 56.400 0.120 0.000 0.806 169 E CB 0.026 29.848 29.700 0.203 0.000 0.750 169 E HN 0.313 nan 8.360 nan 0.000 0.458 170 L N 0.529 121.798 121.223 0.077 0.000 2.610 170 L HA 0.040 4.379 4.340 -0.002 0.000 0.232 170 L C 1.568 178.473 176.870 0.057 0.000 1.149 170 L CA 0.379 55.259 54.840 0.066 0.000 0.872 170 L CB -0.135 41.960 42.059 0.059 0.000 0.992 170 L HN 0.108 nan 8.230 nan 0.000 0.447 171 E N -0.015 120.217 120.200 0.053 0.000 2.358 171 E HA -0.125 4.224 4.350 -0.002 0.000 0.195 171 E C 0.493 177.128 176.600 0.059 0.000 1.010 171 E CA 0.464 56.892 56.400 0.047 0.000 0.856 171 E CB 0.219 29.941 29.700 0.037 0.000 0.795 171 E HN 0.425 nan 8.360 nan 0.000 0.504 172 D N 0.300 120.741 120.400 0.068 0.000 2.358 172 D HA -0.003 4.636 4.640 -0.002 0.000 0.224 172 D C 1.413 177.772 176.300 0.098 0.000 1.123 172 D CA -0.066 53.981 54.000 0.079 0.000 0.833 172 D CB 0.367 41.212 40.800 0.075 0.000 0.946 172 D HN 0.075 nan 8.370 nan 0.000 0.505 173 L N 1.184 122.471 121.223 0.106 0.000 2.051 173 L HA -0.189 4.150 4.340 -0.002 0.000 0.214 173 L C 1.055 178.065 176.870 0.234 0.000 1.076 173 L CA 1.682 56.610 54.840 0.146 0.000 0.758 173 L CB -0.400 41.732 42.059 0.123 0.000 0.890 173 L HN -0.057 nan 8.230 nan 0.000 0.433 174 N N -0.032 118.784 118.700 0.193 0.000 2.421 174 N HA 0.041 4.780 4.740 -0.002 0.000 0.201 174 N C -0.389 175.187 175.510 0.110 0.000 1.198 174 N CA 0.415 53.546 53.050 0.136 0.000 0.838 174 N CB -0.058 38.488 38.487 0.098 0.000 1.011 174 N HN 0.444 nan 8.380 nan 0.000 0.463 175 K N -1.030 119.455 120.400 0.142 0.000 2.316 175 K HA 0.152 4.471 4.320 -0.002 0.000 0.251 175 K C 0.087 176.821 176.600 0.224 0.000 0.934 175 K CA -0.786 55.600 56.287 0.165 0.000 0.802 175 K CB 1.970 34.546 32.500 0.128 0.000 1.171 175 K HN 0.036 nan 8.250 nan 0.000 0.426 176 W N 2.138 123.450 121.300 0.020 0.000 2.364 176 W HA -0.104 4.554 4.660 -0.002 0.000 0.281 176 W C 0.977 177.511 176.519 0.026 0.000 1.219 176 W CA 1.735 59.087 57.345 0.011 0.000 1.220 176 W CB 0.357 29.805 29.460 -0.021 0.000 1.127 176 W HN 0.874 nan 8.180 nan 0.000 0.556 177 G N 0.744 109.645 108.800 0.169 0.000 3.026 177 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.208 177 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.208 177 G C 0.345 175.276 174.900 0.051 0.000 1.169 177 G CA -0.484 44.669 45.100 0.088 0.000 0.788 177 G HN 0.111 nan 8.290 nan 0.000 0.533 178 L N 0.664 121.911 121.223 0.041 0.000 2.514 178 L HA 0.176 4.515 4.340 -0.002 0.000 0.280 178 L C -0.193 176.696 176.870 0.032 0.000 1.223 178 L CA -0.290 54.574 54.840 0.040 0.000 0.864 178 L CB 0.644 42.725 42.059 0.037 0.000 1.118 178 L HN -0.010 nan 8.230 nan 0.000 0.494 179 N N 4.566 123.297 118.700 0.051 0.000 2.609 179 N HA 0.092 4.830 4.740 -0.002 0.000 0.234 179 N C 0.531 176.061 175.510 0.032 0.000 1.001 179 N CA -0.271 52.822 53.050 0.072 0.000 0.926 179 N CB 0.946 39.480 38.487 0.079 0.000 1.130 179 N HN 0.750 nan 8.380 nan 0.000 0.510 180 I N 3.229 123.772 120.570 -0.045 0.000 2.676 180 I HA -0.019 4.150 4.170 -0.002 0.000 0.259 180 I C 1.112 177.071 176.117 -0.262 0.000 1.194 180 I CA 0.943 62.146 61.300 -0.161 0.000 1.473 180 I CB -0.137 37.739 38.000 -0.206 0.000 1.096 180 I HN 0.405 nan 8.210 nan 0.000 0.443 181 F N 0.580 120.427 119.950 -0.173 0.000 2.134 181 F HA -0.195 4.331 4.527 -0.002 0.000 0.299 181 F C 2.310 177.967 175.800 -0.238 0.000 1.097 181 F CA 1.927 59.781 58.000 -0.243 0.000 1.264 181 F CB -1.135 37.677 39.000 -0.314 0.000 1.001 181 F HN 0.144 nan 8.300 nan 0.000 0.479 182 N N 0.198 118.882 118.700 -0.027 0.000 2.142 182 N HA -0.148 4.591 4.740 -0.002 0.000 0.186 182 N C 2.051 177.446 175.510 -0.193 0.000 1.023 182 N CA 1.318 54.255 53.050 -0.189 0.000 0.852 182 N CB -0.205 38.275 38.487 -0.013 0.000 0.998 182 N HN 0.227 nan 8.380 nan 0.000 0.424 183 V N -0.402 119.498 119.914 -0.023 0.000 2.490 183 V HA -0.066 4.053 4.120 -0.002 0.000 0.250 183 V C 2.101 178.181 176.094 -0.023 0.000 1.061 183 V CA 1.714 64.039 62.300 0.041 0.000 1.064 183 V CB -0.840 31.008 31.823 0.042 0.000 0.670 183 V HN 0.206 nan 8.190 nan 0.000 0.461 184 A N 1.270 124.028 122.820 -0.102 0.000 1.873 184 A HA 0.087 4.406 4.320 -0.002 0.000 0.215 184 A C 2.452 179.965 177.584 -0.117 0.000 1.186 184 A CA 1.848 53.819 52.037 -0.109 0.000 0.616 184 A CB -1.609 17.305 19.000 -0.143 0.000 0.823 184 A HN 0.749 nan 8.150 nan 0.000 0.442 185 G N -1.659 107.011 108.800 -0.216 0.000 2.442 185 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.219 185 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.219 185 G C 1.199 175.988 174.900 -0.184 0.000 1.141 185 G CA 1.215 46.148 45.100 -0.278 0.000 0.763 185 G HN 0.563 nan 8.290 nan 0.000 0.554 186 Y N 0.925 121.221 120.300 -0.007 0.000 2.466 186 Y HA 0.218 4.767 4.550 -0.002 0.000 0.272 186 Y C 2.294 178.203 175.900 0.015 0.000 1.169 186 Y CA -0.104 58.003 58.100 0.012 0.000 1.285 186 Y CB 0.146 38.630 38.460 0.039 0.000 1.078 186 Y HN 0.256 nan 8.280 nan 0.000 0.523 187 S N -2.583 113.184 115.700 0.112 0.000 2.578 187 S HA 0.258 4.727 4.470 -0.002 0.000 0.231 187 S C 0.651 175.270 174.600 0.031 0.000 0.994 187 S CA 0.304 58.546 58.200 0.070 0.000 0.956 187 S CB -1.399 61.831 63.200 0.049 0.000 0.870 187 S HN 0.610 nan 8.310 nan 0.000 0.494 188 H N 0.068 119.154 119.070 0.026 0.000 2.841 188 H HA -0.136 4.419 4.556 -0.002 0.000 0.334 188 H C 0.451 175.769 175.328 -0.016 0.000 1.119 188 H CA 0.446 56.497 56.048 0.005 0.000 1.109 188 H CB -3.006 26.762 29.762 0.010 0.000 1.614 188 H HN 0.632 nan 8.280 nan 0.000 0.397 189 N N -0.189 118.492 118.700 -0.031 0.000 2.698 189 N HA -0.175 4.564 4.740 -0.002 0.000 0.258 189 N C 0.605 176.087 175.510 -0.047 0.000 0.978 189 N CA 1.353 54.376 53.050 -0.045 0.000 0.777 189 N CB -0.231 38.231 38.487 -0.041 0.000 0.907 189 N HN 0.891 nan 8.380 nan 0.000 0.543 190 R N -0.394 120.081 120.500 -0.042 0.000 2.834 190 R HA 0.135 4.474 4.340 -0.002 0.000 0.362 190 R C -1.747 174.522 176.300 -0.051 0.000 1.147 190 R CA -1.067 55.005 56.100 -0.047 0.000 1.125 190 R CB 0.830 31.109 30.300 -0.035 0.000 1.361 190 R HN 0.297 nan 8.270 nan 0.000 0.598 191 P HA -0.172 nan 4.420 nan 0.000 0.216 191 P C 1.365 178.617 177.300 -0.080 0.000 1.153 191 P CA 0.798 63.848 63.100 -0.083 0.000 0.848 191 P CB 0.371 31.991 31.700 -0.134 0.000 0.787 192 L N -0.563 120.590 121.223 -0.116 0.000 2.093 192 L HA 0.026 4.365 4.340 -0.002 0.000 0.208 192 L C 1.077 177.910 176.870 -0.061 0.000 1.085 192 L CA 1.557 56.328 54.840 -0.115 0.000 0.755 192 L CB -1.406 40.535 42.059 -0.197 0.000 0.904 192 L HN -0.107 nan 8.230 nan 0.000 0.435 196 M N -0.346 119.367 119.600 0.189 0.000 2.156 196 M HA -0.048 4.431 4.480 -0.002 0.000 0.264 196 M C 2.179 178.781 176.300 0.504 0.000 1.067 196 M CA 1.858 57.358 55.300 0.332 0.000 1.131 196 M CB -1.112 31.621 32.600 0.221 0.000 1.368 196 M HN 0.406 nan 8.290 nan 0.000 0.416 197 Y N 1.304 121.805 120.300 0.335 0.000 2.145 197 Y HA -0.130 4.419 4.550 -0.002 0.000 0.286 197 Y C 2.402 178.409 175.900 0.178 0.000 1.145 197 Y CA 1.647 59.951 58.100 0.339 0.000 1.148 197 Y CB -0.657 37.951 38.460 0.247 0.000 0.981 197 Y HN 0.198 nan 8.280 nan 0.000 0.507 198 A N 0.420 123.306 122.820 0.109 0.000 1.865 198 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 198 A C 2.346 179.888 177.584 -0.070 0.000 1.191 198 A CA 2.242 54.258 52.037 -0.036 0.000 0.623 198 A CB -1.252 17.760 19.000 0.019 0.000 0.826 198 A HN 0.524 nan 8.150 nan 0.000 0.444 199 I N -1.925 118.633 120.570 -0.021 0.000 2.208 199 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 199 I C 2.284 178.351 176.117 -0.083 0.000 1.097 199 I CA 1.345 62.539 61.300 -0.177 0.000 1.363 199 I CB -0.397 37.518 38.000 -0.142 0.000 1.051 199 I HN 0.280 nan 8.210 nan 0.000 0.413 200 F N 1.082 120.945 119.950 -0.145 0.000 2.134 200 F HA -0.220 4.305 4.527 -0.002 0.000 0.299 200 F C 2.724 178.388 175.800 -0.228 0.000 1.097 200 F CA 1.488 59.368 58.000 -0.200 0.000 1.264 200 F CB -0.705 38.052 39.000 -0.405 0.000 1.001 200 F HN 0.091 nan 8.300 nan 0.000 0.479 201 Q N -0.394 119.317 119.800 -0.149 0.000 2.079 201 Q HA -0.252 4.087 4.340 -0.002 0.000 0.200 201 Q C 2.124 178.050 176.000 -0.123 0.000 0.974 201 Q CA 1.700 57.387 55.803 -0.194 0.000 0.840 201 Q CB -0.385 28.163 28.738 -0.318 0.000 0.898 201 Q HN 0.364 nan 8.270 nan 0.000 0.430 202 E N 1.358 121.492 120.200 -0.109 0.000 2.097 202 E HA -0.187 4.161 4.350 -0.002 0.000 0.196 202 E C 1.531 178.116 176.600 -0.025 0.000 1.000 202 E CA 1.366 57.736 56.400 -0.049 0.000 0.804 202 E CB 0.049 29.737 29.700 -0.020 0.000 0.740 202 E HN 0.148 nan 8.360 nan 0.000 0.454 203 R N -0.287 120.181 120.500 -0.054 0.000 2.310 203 R HA 0.028 4.367 4.340 -0.002 0.000 0.202 203 R C 0.121 176.380 176.300 -0.067 0.000 0.933 203 R CA 0.690 56.766 56.100 -0.040 0.000 1.054 203 R CB 0.196 30.457 30.300 -0.065 0.000 0.985 203 R HN 0.147 nan 8.270 nan 0.000 0.489 204 D N -0.706 119.647 120.400 -0.078 0.000 3.090 204 D HA -0.177 4.462 4.640 -0.002 0.000 0.215 204 D C 0.579 176.829 176.300 -0.083 0.000 1.140 204 D CA 0.545 54.499 54.000 -0.077 0.000 0.937 204 D CB -1.117 39.641 40.800 -0.069 0.000 1.108 204 D HN 0.218 nan 8.370 nan 0.000 0.420 205 L N -0.297 120.874 121.223 -0.086 0.000 2.201 205 L HA -0.080 4.259 4.340 -0.002 0.000 0.212 205 L C 2.494 179.432 176.870 0.113 0.000 1.105 205 L CA 0.702 55.534 54.840 -0.013 0.000 0.775 205 L CB -0.236 41.693 42.059 -0.218 0.000 0.913 205 L HN 0.227 nan 8.230 nan 0.000 0.440 206 L N -0.501 120.751 121.223 0.048 0.000 2.093 206 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 206 L C 2.574 179.462 176.870 0.029 0.000 1.085 206 L CA 1.332 56.191 54.840 0.031 0.000 0.755 206 L CB -0.423 41.614 42.059 -0.036 0.000 0.904 206 L HN 0.208 nan 8.230 nan 0.000 0.435 207 K N -0.657 119.734 120.400 -0.014 0.000 2.076 207 K HA -0.054 4.265 4.320 -0.002 0.000 0.204 207 K C 2.120 178.678 176.600 -0.071 0.000 1.051 207 K CA 1.565 57.833 56.287 -0.031 0.000 0.949 207 K CB -0.320 32.154 32.500 -0.044 0.000 0.726 207 K HN 0.218 nan 8.250 nan 0.000 0.443 208 T N 1.161 115.622 114.554 -0.154 0.000 2.652 208 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 208 T C 1.075 175.521 174.700 -0.424 0.000 1.039 208 T CA 1.399 63.279 62.100 -0.367 0.000 1.153 208 T CB -0.195 68.310 68.868 -0.606 0.000 0.863 208 T HN 0.080 nan 8.240 nan 0.000 0.428 209 F N 1.041 121.011 119.950 0.034 0.000 2.730 209 F HA 0.429 4.956 4.527 -0.001 0.000 0.295 209 F C 0.689 176.523 175.800 0.057 0.000 1.143 209 F CA -0.880 57.155 58.000 0.058 0.000 1.367 209 F CB -0.615 38.445 39.000 0.101 0.000 0.970 209 F HN -0.103 nan 8.300 nan 0.000 0.514 210 R N 0.977 121.556 120.500 0.131 0.000 3.109 210 R HA -0.201 4.138 4.340 -0.002 0.000 0.241 210 R C -0.705 175.660 176.300 0.109 0.000 0.882 210 R CA 0.318 56.474 56.100 0.094 0.000 0.604 210 R CB -2.130 28.217 30.300 0.078 0.000 1.040 210 R HN 0.357 nan 8.270 nan 0.000 0.480 211 I N 0.327 120.964 120.570 0.110 0.000 2.331 211 I HA 0.109 4.278 4.170 -0.002 0.000 0.292 211 I C 1.113 177.270 176.117 0.067 0.000 0.998 211 I CA -0.426 60.925 61.300 0.086 0.000 1.267 211 I CB 1.738 39.785 38.000 0.078 0.000 1.386 211 I HN 0.221 nan 8.210 nan 0.000 0.476 212 S N 3.850 119.589 115.700 0.064 0.000 2.576 212 S HA 0.115 4.584 4.470 -0.002 0.000 0.276 212 S C 1.133 175.788 174.600 0.092 0.000 1.339 212 S CA -0.341 57.896 58.200 0.062 0.000 1.039 212 S CB 1.356 64.581 63.200 0.041 0.000 0.902 212 S HN 0.650 nan 8.310 nan 0.000 0.516 213 S N 2.440 118.197 115.700 0.095 0.000 2.383 213 S HA -0.072 4.397 4.470 -0.002 0.000 0.227 213 S C 1.255 175.889 174.600 0.057 0.000 1.026 213 S CA 1.230 59.509 58.200 0.132 0.000 0.981 213 S CB -0.513 62.768 63.200 0.136 0.000 0.818 213 S HN 0.823 nan 8.310 nan 0.000 0.472 214 D N 1.192 121.593 120.400 0.001 0.000 2.078 214 D HA -0.070 4.569 4.640 -0.002 0.000 0.193 214 D C 2.124 178.358 176.300 -0.110 0.000 0.990 214 D CA 1.474 55.431 54.000 -0.071 0.000 0.827 214 D CB -1.104 39.645 40.800 -0.085 0.000 0.975 214 D HN 0.302 nan 8.370 nan 0.000 0.451 215 T N 0.987 115.483 114.554 -0.097 0.000 2.653 215 T HA -0.222 4.127 4.350 -0.002 0.000 0.268 215 T C 1.759 176.448 174.700 -0.018 0.000 1.035 215 T CA 1.172 63.218 62.100 -0.091 0.000 1.154 215 T CB -0.606 68.244 68.868 -0.030 0.000 0.862 215 T HN 0.094 nan 8.240 nan 0.000 0.441 216 F N 1.751 121.634 119.950 -0.112 0.000 2.075 216 F HA -0.065 4.461 4.527 -0.002 0.000 0.297 216 F C 2.023 177.769 175.800 -0.090 0.000 1.113 216 F CA 0.884 58.811 58.000 -0.122 0.000 1.218 216 F CB -0.433 38.507 39.000 -0.100 0.000 0.984 216 F HN -0.003 nan 8.300 nan 0.000 0.472 217 I N 0.176 120.669 120.570 -0.128 0.000 2.226 217 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 217 I C 2.368 178.349 176.117 -0.227 0.000 1.100 217 I CA 1.754 62.907 61.300 -0.245 0.000 1.374 217 I CB -1.984 35.886 38.000 -0.217 0.000 1.057 217 I HN 0.181 nan 8.210 nan 0.000 0.413 218 T N 0.266 114.720 114.554 -0.166 0.000 2.708 218 T HA -0.245 4.104 4.350 -0.002 0.000 0.266 218 T C 1.882 176.502 174.700 -0.133 0.000 1.037 218 T CA 1.605 63.622 62.100 -0.138 0.000 1.146 218 T CB -0.567 68.212 68.868 -0.150 0.000 0.865 218 T HN 0.368 nan 8.240 nan 0.000 0.435 219 Y N 1.389 121.546 120.300 -0.240 0.000 2.145 219 Y HA -0.149 4.400 4.550 -0.002 0.000 0.286 219 Y C 2.274 178.020 175.900 -0.257 0.000 1.145 219 Y CA 1.347 59.310 58.100 -0.228 0.000 1.148 219 Y CB -0.250 38.047 38.460 -0.272 0.000 0.981 219 Y HN 0.033 nan 8.280 nan 0.000 0.507 220 M N -0.332 119.145 119.600 -0.205 0.000 2.296 220 M HA -0.193 4.286 4.480 -0.002 0.000 0.265 220 M C 2.095 178.261 176.300 -0.223 0.000 1.064 220 M CA 1.476 56.622 55.300 -0.258 0.000 1.109 220 M CB -0.885 31.459 32.600 -0.427 0.000 1.396 220 M HN 0.499 nan 8.290 nan 0.000 0.430 221 M N -0.812 118.667 119.600 -0.202 0.000 2.132 221 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 221 M C 2.004 178.231 176.300 -0.121 0.000 1.065 221 M CA 1.536 56.752 55.300 -0.140 0.000 1.122 221 M CB -0.720 31.809 32.600 -0.118 0.000 1.365 221 M HN 0.222 nan 8.290 nan 0.000 0.411 222 T N 1.218 115.677 114.554 -0.160 0.000 2.777 222 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 222 T C 1.709 176.405 174.700 -0.006 0.000 1.040 222 T CA 1.042 63.088 62.100 -0.090 0.000 1.141 222 T CB -0.312 68.469 68.868 -0.144 0.000 0.868 222 T HN 0.228 nan 8.240 nan 0.000 0.444 223 L N 1.566 122.642 121.223 -0.245 0.000 2.012 223 L HA -0.052 4.287 4.340 -0.002 0.000 0.210 223 L C 2.408 179.338 176.870 0.100 0.000 1.073 223 L CA 1.966 56.711 54.840 -0.159 0.000 0.748 223 L CB -0.672 41.236 42.059 -0.252 0.000 0.891 223 L HN 0.262 nan 8.230 nan 0.000 0.431 224 E N -0.928 119.297 120.200 0.041 0.000 2.110 224 E HA -0.240 4.109 4.350 -0.002 0.000 0.193 224 E C 1.573 178.244 176.600 0.118 0.000 0.988 224 E CA 1.325 57.779 56.400 0.090 0.000 0.804 224 E CB -0.042 29.637 29.700 -0.034 0.000 0.745 224 E HN 0.568 nan 8.360 nan 0.000 0.458 225 D N -0.539 119.881 120.400 0.034 0.000 2.264 225 D HA -0.120 4.518 4.640 -0.002 0.000 0.208 225 D C 1.128 177.374 176.300 -0.090 0.000 0.966 225 D CA 0.923 54.895 54.000 -0.046 0.000 0.864 225 D CB -0.189 40.533 40.800 -0.131 0.000 0.933 225 D HN 0.406 nan 8.370 nan 0.000 0.499 226 H N -1.560 117.536 119.070 0.043 0.000 2.551 226 H HA 0.074 4.629 4.556 -0.001 0.000 0.266 226 H C -0.107 175.234 175.328 0.021 0.000 0.977 226 H CA 0.160 56.222 56.048 0.023 0.000 1.163 226 H CB 0.051 29.766 29.762 -0.079 0.000 1.381 226 H HN 0.102 nan 8.280 nan 0.000 0.581 227 Y N 0.436 120.809 120.300 0.122 0.000 2.301 227 Y HA 0.137 4.686 4.550 -0.001 0.000 0.325 227 Y C 0.423 176.447 175.900 0.207 0.000 1.203 227 Y CA -0.370 57.781 58.100 0.084 0.000 1.255 227 Y CB 0.612 39.078 38.460 0.010 0.000 1.232 227 Y HN 0.215 nan 8.280 nan 0.000 0.501 228 H N 1.075 120.247 119.070 0.170 0.000 2.594 228 H HA 0.139 4.694 4.556 -0.002 0.000 0.304 228 H C 0.491 175.871 175.328 0.087 0.000 1.068 228 H CA -0.437 55.671 56.048 0.099 0.000 1.308 228 H CB 1.223 31.040 29.762 0.092 0.000 1.409 228 H HN 0.738 nan 8.280 nan 0.000 0.460 229 S N 1.747 117.543 115.700 0.159 0.000 2.447 229 S HA -0.141 4.328 4.470 -0.002 0.000 0.233 229 S C 1.448 176.094 174.600 0.078 0.000 1.006 229 S CA 0.945 59.198 58.200 0.088 0.000 0.957 229 S CB -0.020 63.204 63.200 0.041 0.000 0.773 229 S HN 0.749 nan 8.310 nan 0.000 0.507 230 D N 0.933 121.387 120.400 0.089 0.000 2.336 230 D HA 0.023 4.662 4.640 -0.002 0.000 0.229 230 D C 0.066 176.426 176.300 0.100 0.000 1.061 230 D CA 0.167 54.211 54.000 0.072 0.000 0.875 230 D CB -0.001 40.826 40.800 0.046 0.000 0.904 230 D HN 0.148 nan 8.370 nan 0.000 0.525 231 V N 1.099 121.092 119.914 0.132 0.000 2.417 231 V HA 0.420 4.538 4.120 -0.002 0.000 0.291 231 V C 1.239 177.391 176.094 0.096 0.000 1.024 231 V CA -0.442 61.935 62.300 0.127 0.000 0.861 231 V CB 1.500 33.419 31.823 0.160 0.000 0.985 231 V HN 0.145 nan 8.190 nan 0.000 0.436 232 A N 3.798 126.673 122.820 0.091 0.000 1.898 232 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 232 A C 1.742 179.387 177.584 0.101 0.000 1.181 232 A CA 1.712 53.800 52.037 0.084 0.000 0.620 232 A CB -0.315 18.733 19.000 0.080 0.000 0.819 232 A HN 0.910 nan 8.150 nan 0.000 0.442 233 Y N -1.041 119.223 120.300 -0.060 0.000 2.422 233 Y HA 0.173 4.722 4.550 -0.002 0.000 0.291 233 Y C 1.112 176.826 175.900 -0.310 0.000 1.144 233 Y CA 0.771 58.767 58.100 -0.173 0.000 1.208 233 Y CB 0.247 38.483 38.460 -0.374 0.000 1.195 233 Y HN 0.407 nan 8.280 nan 0.000 0.535 234 H N 1.334 120.387 119.070 -0.028 0.000 2.820 234 H HA 0.168 4.724 4.556 -0.001 0.000 0.291 234 H C -0.327 175.005 175.328 0.006 0.000 1.412 234 H CA -0.232 55.718 56.048 -0.164 0.000 1.176 234 H CB -0.820 28.642 29.762 -0.501 0.000 1.467 234 H HN 0.444 nan 8.280 nan 0.000 0.517 235 N N -1.204 117.528 118.700 0.052 0.000 2.620 235 N HA 0.041 4.780 4.740 -0.002 0.000 0.307 235 N C 1.148 176.611 175.510 -0.080 0.000 1.316 235 N CA -0.169 52.947 53.050 0.109 0.000 0.931 235 N CB 0.274 38.789 38.487 0.047 0.000 1.116 235 N HN 0.042 nan 8.380 nan 0.000 0.573 236 S N -1.707 113.854 115.700 -0.232 0.000 2.593 236 S HA 0.054 4.523 4.470 -0.002 0.000 0.217 236 S C 1.402 175.757 174.600 -0.408 0.000 0.966 236 S CA -0.306 57.494 58.200 -0.667 0.000 0.914 236 S CB -0.490 62.425 63.200 -0.475 0.000 0.776 236 S HN 0.443 nan 8.310 nan 0.000 0.523 237 L N 2.006 123.084 121.223 -0.241 0.000 2.056 237 L HA 0.048 4.387 4.340 -0.002 0.000 0.207 237 L C 2.386 179.185 176.870 -0.118 0.000 1.078 237 L CA 2.159 56.882 54.840 -0.194 0.000 0.749 237 L CB -1.001 40.942 42.059 -0.193 0.000 0.901 237 L HN 0.536 nan 8.230 nan 0.000 0.433 238 H N -0.705 118.229 119.070 -0.228 0.000 2.387 238 H HA -0.054 4.501 4.556 -0.002 0.000 0.299 238 H C 2.050 177.221 175.328 -0.262 0.000 1.090 238 H CA 1.657 57.482 56.048 -0.371 0.000 1.332 238 H CB 0.006 29.419 29.762 -0.581 0.000 1.386 238 H HN 0.411 nan 8.280 nan 0.000 0.516 239 A N 1.005 123.652 122.820 -0.288 0.000 1.877 239 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 239 A C 2.642 180.083 177.584 -0.238 0.000 1.186 239 A CA 1.709 53.585 52.037 -0.268 0.000 0.620 239 A CB -1.453 17.206 19.000 -0.569 0.000 0.822 239 A HN 0.630 nan 8.150 nan 0.000 0.443 240 A N 0.116 122.780 122.820 -0.261 0.000 1.892 240 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 240 A C 1.872 179.359 177.584 -0.161 0.000 1.188 240 A CA 2.405 54.337 52.037 -0.175 0.000 0.631 240 A CB -0.818 18.080 19.000 -0.170 0.000 0.822 240 A HN 0.563 nan 8.150 nan 0.000 0.447 241 D N -0.522 119.744 120.400 -0.224 0.000 2.123 241 D HA -0.121 4.518 4.640 -0.002 0.000 0.196 241 D C 1.746 177.870 176.300 -0.293 0.000 0.992 241 D CA 1.704 55.553 54.000 -0.251 0.000 0.833 241 D CB -0.147 40.450 40.800 -0.339 0.000 0.954 241 D HN 0.175 nan 8.370 nan 0.000 0.455 242 V N 0.514 120.216 119.914 -0.352 0.000 2.488 242 V HA -0.052 4.067 4.120 -0.002 0.000 0.246 242 V C 2.562 178.583 176.094 -0.123 0.000 1.046 242 V CA 1.441 63.573 62.300 -0.279 0.000 1.053 242 V CB -0.740 30.899 31.823 -0.307 0.000 0.679 242 V HN 0.318 nan 8.190 nan 0.000 0.458 243 A N -0.572 122.205 122.820 -0.072 0.000 1.873 243 A HA -0.253 4.066 4.320 -0.002 0.000 0.215 243 A C 2.266 179.880 177.584 0.051 0.000 1.186 243 A CA 1.889 53.938 52.037 0.021 0.000 0.616 243 A CB -0.514 18.511 19.000 0.042 0.000 0.823 243 A HN 0.488 nan 8.150 nan 0.000 0.442 244 Q N 0.257 120.062 119.800 0.008 0.000 2.046 244 Q HA -0.130 4.209 4.340 -0.002 0.000 0.200 244 Q C 2.267 178.322 176.000 0.092 0.000 0.975 244 Q CA 2.031 57.870 55.803 0.061 0.000 0.836 244 Q CB -0.321 28.421 28.738 0.007 0.000 0.896 244 Q HN 0.574 nan 8.270 nan 0.000 0.428 245 S N 0.303 115.982 115.700 -0.034 0.000 2.387 245 S HA -0.137 4.332 4.470 -0.002 0.000 0.230 245 S C 1.990 176.697 174.600 0.180 0.000 1.035 245 S CA 1.751 59.944 58.200 -0.012 0.000 1.014 245 S CB -0.466 62.612 63.200 -0.203 0.000 0.836 245 S HN 0.466 nan 8.310 nan 0.000 0.466 246 T N 0.647 115.265 114.554 0.107 0.000 2.737 246 T HA -0.132 4.217 4.350 -0.002 0.000 0.265 246 T C 1.735 176.530 174.700 0.158 0.000 1.038 246 T CA 1.656 63.817 62.100 0.101 0.000 1.144 246 T CB -0.481 68.417 68.868 0.050 0.000 0.866 246 T HN 0.590 nan 8.240 nan 0.000 0.434 247 H N 1.037 120.156 119.070 0.083 0.000 2.390 247 H HA -0.066 4.489 4.556 -0.002 0.000 0.298 247 H C 1.855 177.257 175.328 0.125 0.000 1.106 247 H CA 1.599 57.699 56.048 0.086 0.000 1.297 247 H CB -0.573 29.236 29.762 0.077 0.000 1.375 247 H HN 0.182 nan 8.280 nan 0.000 0.509 248 V N 0.267 120.198 119.914 0.028 0.000 2.302 248 V HA -0.164 3.955 4.120 -0.002 0.000 0.243 248 V C 2.779 178.937 176.094 0.107 0.000 1.036 248 V CA 1.511 63.825 62.300 0.022 0.000 1.020 248 V CB -0.681 31.310 31.823 0.280 0.000 0.657 248 V HN 0.352 nan 8.190 nan 0.000 0.453 249 L N -0.407 120.947 121.223 0.219 0.000 2.081 249 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 249 L C 2.422 179.430 176.870 0.229 0.000 1.080 249 L CA 1.511 56.490 54.840 0.233 0.000 0.754 249 L CB -0.630 41.540 42.059 0.185 0.000 0.893 249 L HN 0.302 nan 8.230 nan 0.000 0.433 250 L N -1.078 120.242 121.223 0.161 0.000 2.187 250 L HA -0.194 4.145 4.340 -0.002 0.000 0.213 250 L C 2.289 179.254 176.870 0.159 0.000 1.100 250 L CA 0.929 55.876 54.840 0.178 0.000 0.765 250 L CB -0.294 41.836 42.059 0.119 0.000 0.904 250 L HN 0.151 nan 8.230 nan 0.000 0.437 251 S N -1.401 114.340 115.700 0.070 0.000 2.593 251 S HA 0.018 4.487 4.470 -0.002 0.000 0.217 251 S C 0.695 175.327 174.600 0.054 0.000 0.966 251 S CA -0.093 58.129 58.200 0.036 0.000 0.914 251 S CB -0.222 62.948 63.200 -0.051 0.000 0.776 251 S HN 0.367 nan 8.310 nan 0.000 0.523 252 T N 4.217 118.830 114.554 0.098 0.000 2.891 252 T HA 0.005 4.354 4.350 -0.002 0.000 0.296 252 T C -1.595 173.124 174.700 0.032 0.000 1.025 252 T CA -0.619 61.528 62.100 0.078 0.000 1.149 252 T CB 0.435 69.383 68.868 0.133 0.000 1.007 252 T HN 0.117 nan 8.240 nan 0.000 0.528 253 P HA -0.124 nan 4.420 nan 0.000 0.215 253 P C 1.555 178.832 177.300 -0.039 0.000 1.153 253 P CA 1.118 64.209 63.100 -0.016 0.000 0.853 253 P CB -0.041 31.647 31.700 -0.020 0.000 0.788 254 A N -0.619 122.167 122.820 -0.057 0.000 1.940 254 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 254 A C 1.910 179.427 177.584 -0.113 0.000 1.176 254 A CA 1.452 53.432 52.037 -0.096 0.000 0.631 254 A CB -1.543 17.374 19.000 -0.139 0.000 0.814 254 A HN 0.188 nan 8.150 nan 0.000 0.446 255 L N -0.009 121.162 121.223 -0.085 0.000 2.685 255 L HA 0.124 4.463 4.340 -0.002 0.000 0.233 255 L C 0.020 176.826 176.870 -0.107 0.000 1.173 255 L CA -0.503 54.262 54.840 -0.125 0.000 0.961 255 L CB -0.387 41.661 42.059 -0.018 0.000 1.217 255 L HN 0.197 nan 8.230 nan 0.000 0.478 256 D N 1.307 121.669 120.400 -0.063 0.000 2.531 256 D HA 0.126 4.765 4.640 -0.002 0.000 0.239 256 D C 1.246 177.514 176.300 -0.054 0.000 1.144 256 D CA 1.072 55.052 54.000 -0.033 0.000 0.869 256 D CB 0.822 41.604 40.800 -0.030 0.000 1.160 256 D HN 0.295 nan 8.370 nan 0.000 0.484 257 A N 2.476 125.286 122.820 -0.017 0.000 2.910 257 A HA -0.250 4.069 4.320 -0.002 0.000 0.267 257 A C 1.789 179.335 177.584 -0.064 0.000 1.310 257 A CA 1.231 53.259 52.037 -0.016 0.000 0.934 257 A CB -1.842 17.146 19.000 -0.020 0.000 1.057 257 A HN 0.486 nan 8.150 nan 0.000 0.742 258 V N -1.623 118.181 119.914 -0.183 0.000 2.548 258 V HA 0.050 4.169 4.120 -0.002 0.000 0.249 258 V C 1.117 177.027 176.094 -0.307 0.000 1.055 258 V CA 1.800 63.885 62.300 -0.358 0.000 1.065 258 V CB -0.465 30.948 31.823 -0.683 0.000 0.681 258 V HN 0.519 nan 8.190 nan 0.000 0.462 259 F N 0.394 120.362 119.950 0.030 0.000 2.432 259 F HA 0.493 5.019 4.527 -0.002 0.000 0.329 259 F C 0.894 176.724 175.800 0.051 0.000 1.076 259 F CA -1.280 56.747 58.000 0.045 0.000 1.018 259 F CB 0.887 39.919 39.000 0.053 0.000 1.201 259 F HN -0.102 nan 8.300 nan 0.000 0.489 260 T N -2.152 112.582 114.554 0.300 0.000 2.899 260 T HA 0.177 4.526 4.350 -0.002 0.000 0.284 260 T C 0.742 175.560 174.700 0.197 0.000 1.004 260 T CA -0.751 61.467 62.100 0.196 0.000 1.043 260 T CB 0.974 69.948 68.868 0.177 0.000 1.013 260 T HN 0.469 nan 8.240 nan 0.000 0.518 261 D N 0.205 120.719 120.400 0.191 0.000 2.133 261 D HA -0.118 4.521 4.640 -0.002 0.000 0.195 261 D C 1.899 178.451 176.300 0.420 0.000 0.997 261 D CA 0.885 55.044 54.000 0.264 0.000 0.840 261 D CB -0.213 40.674 40.800 0.144 0.000 0.947 261 D HN 0.403 nan 8.370 nan 0.000 0.452 262 L N 1.282 122.735 121.223 0.384 0.000 2.046 262 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 262 L C 1.968 178.834 176.870 -0.006 0.000 1.077 262 L CA 1.742 56.654 54.840 0.119 0.000 0.747 262 L CB -0.391 41.717 42.059 0.082 0.000 0.896 262 L HN -0.056 nan 8.230 nan 0.000 0.432 263 E N -0.747 119.482 120.200 0.047 0.000 2.152 263 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 263 E C 2.258 178.800 176.600 -0.097 0.000 0.983 263 E CA 1.272 57.654 56.400 -0.029 0.000 0.818 263 E CB -0.101 29.597 29.700 -0.003 0.000 0.758 263 E HN 0.536 nan 8.360 nan 0.000 0.467 264 I N 0.589 121.144 120.570 -0.027 0.000 2.179 264 I HA -0.253 3.916 4.170 -0.002 0.000 0.242 264 I C 2.358 178.463 176.117 -0.019 0.000 1.088 264 I CA 0.503 61.786 61.300 -0.028 0.000 1.357 264 I CB -0.154 37.872 38.000 0.043 0.000 1.051 264 I HN 0.157 nan 8.210 nan 0.000 0.409 265 L N 1.338 122.554 121.223 -0.011 0.000 1.971 265 L HA -0.247 4.092 4.340 -0.002 0.000 0.215 265 L C 2.655 179.568 176.870 0.072 0.000 1.072 265 L CA 2.337 57.167 54.840 -0.016 0.000 0.758 265 L CB -0.864 41.075 42.059 -0.200 0.000 0.889 265 L HN 0.233 nan 8.230 nan 0.000 0.433 266 A N -0.559 122.243 122.820 -0.029 0.000 1.884 266 A HA -0.276 4.043 4.320 -0.002 0.000 0.219 266 A C 2.440 180.103 177.584 0.133 0.000 1.197 266 A CA 2.715 54.766 52.037 0.023 0.000 0.637 266 A CB -1.423 17.561 19.000 -0.025 0.000 0.827 266 A HN 0.652 nan 8.150 nan 0.000 0.450 267 A N -0.593 122.259 122.820 0.053 0.000 1.898 267 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 267 A C 2.145 179.794 177.584 0.107 0.000 1.181 267 A CA 1.476 53.538 52.037 0.041 0.000 0.620 267 A CB -0.560 18.403 19.000 -0.061 0.000 0.819 267 A HN 0.514 nan 8.150 nan 0.000 0.442 268 I N -1.948 118.713 120.570 0.153 0.000 2.252 268 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 268 I C 2.323 178.639 176.117 0.331 0.000 1.102 268 I CA 1.363 62.800 61.300 0.228 0.000 1.385 268 I CB -0.343 37.788 38.000 0.219 0.000 1.064 268 I HN 0.423 nan 8.210 nan 0.000 0.414 269 F N 1.946 122.065 119.950 0.281 0.000 2.126 269 F HA -0.266 4.259 4.527 -0.002 0.000 0.299 269 F C 2.461 178.369 175.800 0.181 0.000 1.096 269 F CA 1.516 59.681 58.000 0.275 0.000 1.255 269 F CB -0.341 38.862 39.000 0.339 0.000 0.997 269 F HN 0.009 nan 8.300 nan 0.000 0.479 270 A N 0.417 123.345 122.820 0.180 0.000 1.902 270 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 270 A C 2.444 180.062 177.584 0.056 0.000 1.181 270 A CA 1.793 53.874 52.037 0.074 0.000 0.623 270 A CB -1.607 17.481 19.000 0.146 0.000 0.818 270 A HN 0.525 nan 8.150 nan 0.000 0.443 271 A N 0.078 122.945 122.820 0.077 0.000 1.892 271 A HA 0.048 4.367 4.320 -0.002 0.000 0.218 271 A C 2.544 180.243 177.584 0.192 0.000 1.188 271 A CA 2.521 54.615 52.037 0.094 0.000 0.631 271 A CB -1.206 17.820 19.000 0.043 0.000 0.822 271 A HN 1.187 nan 8.150 nan 0.000 0.447 272 A N 0.231 123.087 122.820 0.061 0.000 1.940 272 A HA -0.117 4.202 4.320 -0.002 0.000 0.219 272 A C 2.093 179.681 177.584 0.005 0.000 1.176 272 A CA 1.812 53.851 52.037 0.004 0.000 0.631 272 A CB -0.787 18.189 19.000 -0.041 0.000 0.814 272 A HN 1.130 nan 8.150 nan 0.000 0.446 273 I N -3.640 116.849 120.570 -0.135 0.000 3.427 273 I HA 0.008 4.177 4.170 -0.002 0.000 0.288 273 I C 2.060 178.143 176.117 -0.056 0.000 1.249 273 I CA 0.910 62.127 61.300 -0.139 0.000 1.421 273 I CB -0.636 37.141 38.000 -0.371 0.000 1.086 273 I HN 0.497 nan 8.210 nan 0.000 0.448 274 H N 0.611 119.675 119.070 -0.009 0.000 2.518 274 H HA -0.162 4.393 4.556 -0.002 0.000 0.294 274 H C 0.167 175.414 175.328 -0.135 0.000 1.083 274 H CA 1.689 57.754 56.048 0.028 0.000 1.264 274 H CB -0.236 29.575 29.762 0.080 0.000 1.370 274 H HN 0.404 nan 8.280 nan 0.000 0.560 275 D N 0.762 120.677 120.400 -0.807 0.000 2.540 275 D HA 0.128 4.767 4.640 -0.002 0.000 0.229 275 D C -0.118 175.532 176.300 -1.084 0.000 1.250 275 D CA -0.283 53.027 54.000 -1.151 0.000 0.817 275 D CB 0.773 41.315 40.800 -0.430 0.000 1.060 275 D HN 0.117 nan 8.370 nan 0.000 0.508 276 V N 1.326 120.663 119.914 -0.961 0.000 2.763 276 V HA 0.001 4.120 4.120 -0.002 0.000 0.306 276 V C 0.748 176.556 176.094 -0.478 0.000 1.059 276 V CA 0.793 62.418 62.300 -1.125 0.000 1.138 276 V CB 0.868 32.304 31.823 -0.645 0.000 0.940 276 V HN 0.375 nan 8.190 nan 0.000 0.489 277 D N 2.806 122.930 120.400 -0.459 0.000 2.945 277 D HA -0.223 4.416 4.640 -0.002 0.000 0.225 277 D C 0.115 176.311 176.300 -0.174 0.000 1.158 277 D CA 1.240 55.142 54.000 -0.164 0.000 0.805 277 D CB -1.491 39.373 40.800 0.108 0.000 1.098 277 D HN 0.863 nan 8.370 nan 0.000 0.426 278 H N -0.094 118.758 119.070 -0.365 0.000 2.929 278 H HA 0.180 4.735 4.556 -0.001 0.000 0.317 278 H C -1.570 173.551 175.328 -0.346 0.000 1.031 278 H CA -0.581 55.352 56.048 -0.192 0.000 1.466 278 H CB 1.261 30.904 29.762 -0.198 0.000 1.482 278 H HN 0.124 nan 8.280 nan 0.000 0.561 279 P HA 0.136 nan 4.420 nan 0.000 0.261 279 P C 0.574 178.003 177.300 0.215 0.000 1.268 279 P CA 0.989 64.217 63.100 0.212 0.000 0.833 279 P CB 0.629 32.430 31.700 0.170 0.000 1.231 280 G N -0.134 108.835 108.800 0.281 0.000 2.141 280 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.242 280 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.242 280 G C 0.014 174.938 174.900 0.041 0.000 0.982 280 G CA 0.083 45.237 45.100 0.090 0.000 0.662 280 G HN 0.555 nan 8.290 nan 0.000 0.527 281 V N -1.765 118.180 119.914 0.052 0.000 3.001 281 V HA 0.960 5.079 4.120 -0.002 0.000 0.314 281 V C 0.624 176.729 176.094 0.018 0.000 1.099 281 V CA -0.065 62.160 62.300 -0.125 0.000 0.989 281 V CB 1.586 33.151 31.823 -0.430 0.000 1.040 281 V HN 1.385 nan 8.190 nan 0.000 0.434 282 S N 1.621 117.300 115.700 -0.035 0.000 2.608 282 S HA 0.246 4.715 4.470 -0.002 0.000 0.261 282 S C 0.774 175.405 174.600 0.053 0.000 1.314 282 S CA -0.037 58.169 58.200 0.009 0.000 0.992 282 S CB 0.436 63.605 63.200 -0.052 0.000 0.935 282 S HN 0.822 nan 8.310 nan 0.000 0.564 283 N N 0.685 119.395 118.700 0.018 0.000 2.120 283 N HA -0.130 4.609 4.740 -0.002 0.000 0.188 283 N C 1.733 177.263 175.510 0.032 0.000 1.024 283 N CA 1.425 54.478 53.050 0.006 0.000 0.852 283 N CB -0.683 37.797 38.487 -0.012 0.000 1.003 283 N HN 0.777 nan 8.380 nan 0.000 0.424 284 Q N -0.336 119.487 119.800 0.038 0.000 2.224 284 Q HA 0.003 4.342 4.340 -0.002 0.000 0.203 284 Q C 1.723 177.757 176.000 0.056 0.000 0.970 284 Q CA 0.890 56.713 55.803 0.034 0.000 0.865 284 Q CB -0.365 28.387 28.738 0.023 0.000 0.922 284 Q HN 0.403 nan 8.270 nan 0.000 0.445 285 F N -0.408 119.516 119.950 -0.044 0.000 2.163 285 F HA -0.050 4.476 4.527 -0.001 0.000 0.297 285 F C 1.365 177.149 175.800 -0.026 0.000 1.094 285 F CA 1.052 59.031 58.000 -0.035 0.000 1.290 285 F CB -0.089 38.887 39.000 -0.040 0.000 1.017 285 F HN 0.069 nan 8.300 nan 0.000 0.483 286 L N 0.061 121.397 121.223 0.188 0.000 2.042 286 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 286 L C 2.451 179.296 176.870 -0.042 0.000 1.076 286 L CA 1.502 56.386 54.840 0.073 0.000 0.749 286 L CB -0.735 41.373 42.059 0.081 0.000 0.893 286 L HN 0.192 nan 8.230 nan 0.000 0.432 287 I N -0.201 120.349 120.570 -0.033 0.000 2.202 287 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 287 I C 2.142 178.207 176.117 -0.086 0.000 1.091 287 I CA 1.024 62.297 61.300 -0.045 0.000 1.368 287 I CB -0.389 37.597 38.000 -0.023 0.000 1.058 287 I HN 0.309 nan 8.210 nan 0.000 0.410 288 N N 0.348 118.973 118.700 -0.125 0.000 2.289 288 N HA -0.121 4.618 4.740 -0.002 0.000 0.184 288 N C 1.589 176.974 175.510 -0.209 0.000 1.016 288 N CA 1.851 54.807 53.050 -0.156 0.000 0.872 288 N CB -0.414 37.971 38.487 -0.169 0.000 0.973 288 N HN 0.459 nan 8.380 nan 0.000 0.433 289 T N -2.181 112.203 114.554 -0.283 0.000 3.145 289 T HA 0.149 4.498 4.350 -0.002 0.000 0.255 289 T C 0.175 174.790 174.700 -0.141 0.000 1.039 289 T CA -0.510 61.432 62.100 -0.264 0.000 0.928 289 T CB -0.091 68.516 68.868 -0.434 0.000 1.029 289 T HN 0.011 nan 8.240 nan 0.000 0.554 290 N N 1.875 120.513 118.700 -0.104 0.000 2.708 290 N HA -0.184 4.555 4.740 -0.002 0.000 0.249 290 N C 0.253 175.733 175.510 -0.050 0.000 1.097 290 N CA 1.112 54.123 53.050 -0.065 0.000 0.710 290 N CB -2.229 36.224 38.487 -0.056 0.000 1.032 290 N HN 0.910 nan 8.380 nan 0.000 0.551 291 S N -0.660 115.012 115.700 -0.046 0.000 2.553 291 S HA -0.006 4.463 4.470 -0.002 0.000 0.271 291 S C 1.379 175.960 174.600 -0.030 0.000 1.362 291 S CA -0.237 57.950 58.200 -0.021 0.000 1.010 291 S CB 1.414 64.617 63.200 0.006 0.000 0.865 291 S HN 0.171 nan 8.310 nan 0.000 0.543 292 E N 0.530 120.710 120.200 -0.034 0.000 2.072 292 E HA -0.069 4.280 4.350 -0.002 0.000 0.191 292 E C 1.987 178.543 176.600 -0.072 0.000 0.985 292 E CA 0.967 57.335 56.400 -0.053 0.000 0.801 292 E CB -0.375 29.294 29.700 -0.051 0.000 0.750 292 E HN 0.670 nan 8.360 nan 0.000 0.452 293 L N 0.460 121.643 121.223 -0.067 0.000 2.083 293 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 293 L C 2.553 179.443 176.870 0.033 0.000 1.083 293 L CA 1.059 55.877 54.840 -0.037 0.000 0.752 293 L CB -0.451 41.565 42.059 -0.071 0.000 0.899 293 L HN 0.057 nan 8.230 nan 0.000 0.433 294 A N 0.009 122.833 122.820 0.008 0.000 1.930 294 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 294 A C 2.234 179.816 177.584 -0.003 0.000 1.175 294 A CA 1.260 53.308 52.037 0.017 0.000 0.627 294 A CB -0.543 18.454 19.000 -0.004 0.000 0.815 294 A HN 0.355 nan 8.150 nan 0.000 0.443 295 L N -1.402 119.799 121.223 -0.036 0.000 2.072 295 L HA -0.126 4.213 4.340 -0.002 0.000 0.205 295 L C 2.797 179.612 176.870 -0.091 0.000 1.079 295 L CA 1.627 56.436 54.840 -0.052 0.000 0.752 295 L CB -0.504 41.522 42.059 -0.055 0.000 0.906 295 L HN 0.568 nan 8.230 nan 0.000 0.436 296 M N -0.697 118.809 119.600 -0.156 0.000 2.099 296 M HA -0.228 4.251 4.480 -0.002 0.000 0.262 296 M C 1.513 177.579 176.300 -0.390 0.000 1.067 296 M CA 1.956 57.064 55.300 -0.320 0.000 1.124 296 M CB -0.026 32.276 32.600 -0.497 0.000 1.353 296 M HN 0.089 nan 8.290 nan 0.000 0.410 297 Y N 1.200 121.482 120.300 -0.030 0.000 2.470 297 Y HA 0.220 4.768 4.550 -0.002 0.000 0.284 297 Y C 0.408 176.293 175.900 -0.024 0.000 1.188 297 Y CA -0.378 57.706 58.100 -0.025 0.000 1.269 297 Y CB -0.616 37.825 38.460 -0.032 0.000 1.094 297 Y HN 0.397 nan 8.280 nan 0.000 0.518 298 N N 1.247 119.987 118.700 0.065 0.000 2.721 298 N HA -0.250 4.489 4.740 -0.002 0.000 0.249 298 N C -0.518 175.018 175.510 0.044 0.000 1.072 298 N CA 1.351 54.425 53.050 0.040 0.000 0.710 298 N CB -1.019 37.489 38.487 0.035 0.000 0.993 298 N HN 0.488 nan 8.380 nan 0.000 0.547 299 D N -1.928 118.500 120.400 0.047 0.000 3.006 299 D HA -0.225 4.414 4.640 -0.002 0.000 0.208 299 D C 0.203 176.518 176.300 0.025 0.000 1.116 299 D CA 1.826 55.843 54.000 0.029 0.000 0.998 299 D CB -0.757 40.050 40.800 0.011 0.000 1.124 299 D HN 0.725 nan 8.370 nan 0.000 0.413 300 E N 0.121 120.344 120.200 0.038 0.000 2.113 300 E HA 0.487 4.836 4.350 -0.002 0.000 0.273 300 E C -0.299 176.289 176.600 -0.020 0.000 0.924 300 E CA -0.418 55.990 56.400 0.014 0.000 0.764 300 E CB 0.832 30.546 29.700 0.023 0.000 1.104 300 E HN 0.029 nan 8.360 nan 0.000 0.406 301 S N 2.682 118.358 115.700 -0.040 0.000 3.410 301 S HA -0.172 4.297 4.470 -0.002 0.000 0.369 301 S C 1.210 175.706 174.600 -0.174 0.000 0.961 301 S CA 0.470 58.618 58.200 -0.087 0.000 1.248 301 S CB -1.485 61.665 63.200 -0.083 0.000 0.914 301 S HN 0.487 nan 8.310 nan 0.000 0.497 302 V N 0.562 120.402 119.914 -0.123 0.000 2.255 302 V HA -0.247 3.872 4.120 -0.002 0.000 0.247 302 V C 2.186 178.117 176.094 -0.271 0.000 1.051 302 V CA 2.471 64.692 62.300 -0.132 0.000 1.018 302 V CB -0.430 31.382 31.823 -0.018 0.000 0.641 302 V HN 0.705 nan 8.190 nan 0.000 0.445 303 L N -0.826 120.219 121.223 -0.297 0.000 2.131 303 L HA -0.104 4.235 4.340 -0.002 0.000 0.206 303 L C 2.570 178.943 176.870 -0.829 0.000 1.087 303 L CA 1.136 55.663 54.840 -0.522 0.000 0.767 303 L CB -0.465 41.291 42.059 -0.506 0.000 0.917 303 L HN 0.321 nan 8.230 nan 0.000 0.441 304 E N 0.202 120.131 120.200 -0.452 0.000 2.031 304 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 304 E C 1.998 178.427 176.600 -0.285 0.000 0.994 304 E CA 1.035 57.279 56.400 -0.260 0.000 0.800 304 E CB -0.154 29.499 29.700 -0.079 0.000 0.752 304 E HN 0.324 nan 8.360 nan 0.000 0.447 305 N N 0.028 118.489 118.700 -0.400 0.000 2.061 305 N HA -0.231 4.508 4.740 -0.002 0.000 0.193 305 N C 1.895 177.129 175.510 -0.460 0.000 1.030 305 N CA 1.576 54.316 53.050 -0.517 0.000 0.856 305 N CB -0.374 37.527 38.487 -0.976 0.000 1.023 305 N HN 0.262 nan 8.380 nan 0.000 0.424 306 H N 0.938 119.620 119.070 -0.647 0.000 2.319 306 H HA -0.086 4.469 4.556 -0.002 0.000 0.299 306 H C 1.878 177.099 175.328 -0.177 0.000 1.092 306 H CA 1.877 57.765 56.048 -0.268 0.000 1.302 306 H CB -0.217 29.434 29.762 -0.184 0.000 1.373 306 H HN 0.330 nan 8.280 nan 0.000 0.497 307 H N -0.117 118.833 119.070 -0.201 0.000 2.390 307 H HA -0.123 4.432 4.556 -0.001 0.000 0.298 307 H C 2.579 177.819 175.328 -0.147 0.000 1.106 307 H CA 1.513 57.418 56.048 -0.238 0.000 1.297 307 H CB -0.548 29.122 29.762 -0.155 0.000 1.375 307 H HN 0.379 nan 8.280 nan 0.000 0.509 308 L N -0.008 121.246 121.223 0.052 0.000 2.156 308 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 308 L C 2.759 179.781 176.870 0.252 0.000 1.095 308 L CA 0.693 55.650 54.840 0.195 0.000 0.770 308 L CB -0.308 41.868 42.059 0.196 0.000 0.914 308 L HN 0.223 nan 8.230 nan 0.000 0.439 309 A N -0.376 122.501 122.820 0.096 0.000 1.855 309 A HA -0.139 4.180 4.320 -0.002 0.000 0.215 309 A C 2.290 179.921 177.584 0.077 0.000 1.191 309 A CA 1.673 53.784 52.037 0.124 0.000 0.613 309 A CB -0.822 18.271 19.000 0.154 0.000 0.829 309 A HN 0.139 nan 8.150 nan 0.000 0.442 310 V N 0.152 120.006 119.914 -0.101 0.000 2.255 310 V HA -0.219 3.900 4.120 -0.002 0.000 0.247 310 V C 2.871 178.906 176.094 -0.098 0.000 1.051 310 V CA 2.147 64.343 62.300 -0.173 0.000 1.018 310 V CB -1.636 29.981 31.823 -0.344 0.000 0.641 310 V HN 0.617 nan 8.190 nan 0.000 0.445 311 G N -1.053 107.717 108.800 -0.051 0.000 2.469 311 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.219 311 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.219 311 G C 1.493 176.472 174.900 0.132 0.000 1.150 311 G CA 1.023 46.128 45.100 0.009 0.000 0.763 311 G HN 0.470 nan 8.290 nan 0.000 0.561 312 F N 0.516 120.593 119.950 0.210 0.000 2.367 312 F HA 0.214 4.741 4.527 -0.000 0.000 0.298 312 F C 2.564 178.460 175.800 0.160 0.000 1.094 312 F CA 0.908 59.050 58.000 0.238 0.000 1.409 312 F CB 0.120 39.228 39.000 0.179 0.000 1.064 312 F HN -0.034 nan 8.300 nan 0.000 0.528 313 K N 0.816 121.363 120.400 0.246 0.000 2.097 313 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 313 K C 1.944 178.602 176.600 0.096 0.000 1.049 313 K CA 1.126 57.496 56.287 0.138 0.000 0.933 313 K CB -0.548 31.992 32.500 0.066 0.000 0.717 313 K HN 0.307 nan 8.250 nan 0.000 0.442 314 L N 0.829 122.083 121.223 0.052 0.000 2.353 314 L HA -0.122 4.217 4.340 -0.002 0.000 0.220 314 L C 2.047 179.020 176.870 0.172 0.000 1.133 314 L CA 0.492 55.335 54.840 0.005 0.000 0.798 314 L CB -0.207 41.716 42.059 -0.227 0.000 0.922 314 L HN 0.130 nan 8.230 nan 0.000 0.445 315 L N -0.975 120.410 121.223 0.269 0.000 2.554 315 L HA -0.064 4.275 4.340 -0.002 0.000 0.226 315 L C 2.383 179.342 176.870 0.149 0.000 1.137 315 L CA 0.279 55.248 54.840 0.217 0.000 0.863 315 L CB -0.200 41.963 42.059 0.174 0.000 0.985 315 L HN 0.329 nan 8.230 nan 0.000 0.451 316 Q N 0.066 119.949 119.800 0.139 0.000 2.172 316 Q HA -0.105 4.234 4.340 -0.002 0.000 0.200 316 Q C 0.448 176.502 176.000 0.090 0.000 0.964 316 Q CA 0.655 56.525 55.803 0.111 0.000 0.855 316 Q CB 0.223 29.021 28.738 0.100 0.000 0.918 316 Q HN 0.323 nan 8.270 nan 0.000 0.444 317 E N 0.865 121.118 120.200 0.088 0.000 2.384 317 E HA -0.061 4.288 4.350 -0.002 0.000 0.266 317 E C 0.366 177.024 176.600 0.096 0.000 1.012 317 E CA 0.270 56.720 56.400 0.084 0.000 0.901 317 E CB 0.672 30.425 29.700 0.088 0.000 0.967 317 E HN 0.106 nan 8.360 nan 0.000 0.435 318 E N 1.660 121.915 120.200 0.091 0.000 2.153 318 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 318 E C 1.234 177.923 176.600 0.148 0.000 0.988 318 E CA 0.697 57.156 56.400 0.099 0.000 0.811 318 E CB -0.054 29.693 29.700 0.079 0.000 0.746 318 E HN 0.599 nan 8.360 nan 0.000 0.466 319 H N -1.343 117.746 119.070 0.031 0.000 2.545 319 H HA -0.031 4.524 4.556 -0.002 0.000 0.282 319 H C 1.133 176.481 175.328 0.034 0.000 1.020 319 H CA 0.404 56.468 56.048 0.028 0.000 1.243 319 H CB 0.338 30.112 29.762 0.020 0.000 1.377 319 H HN 0.225 nan 8.280 nan 0.000 0.581 320 C N -0.030 119.336 119.300 0.110 0.000 3.228 320 C HA 0.063 4.522 4.460 -0.002 0.000 0.290 320 C C 0.650 175.679 174.990 0.065 0.000 1.301 320 C CA -0.624 58.452 59.018 0.096 0.000 1.703 320 C CB -0.076 27.747 27.740 0.139 0.000 2.141 320 C HN 0.406 nan 8.230 nan 0.000 0.656 321 D N 2.535 122.956 120.400 0.035 0.000 2.422 321 D HA 0.029 4.668 4.640 -0.002 0.000 0.263 321 D C 1.253 177.470 176.300 -0.138 0.000 1.334 321 D CA 0.292 54.272 54.000 -0.033 0.000 1.105 321 D CB 0.120 40.937 40.800 0.028 0.000 1.107 321 D HN 0.619 nan 8.370 nan 0.000 0.522 322 I N -0.658 119.684 120.570 -0.380 0.000 3.291 322 I HA -0.019 4.150 4.170 -0.002 0.000 0.279 322 I C 0.485 176.321 176.117 -0.468 0.000 1.294 322 I CA 0.383 61.415 61.300 -0.446 0.000 1.428 322 I CB -0.160 37.465 38.000 -0.626 0.000 1.070 322 I HN -0.026 nan 8.210 nan 0.000 0.478 323 F N 0.708 120.574 119.950 -0.141 0.000 2.639 323 F HA 0.363 4.889 4.527 -0.002 0.000 0.302 323 F C 1.940 177.712 175.800 -0.047 0.000 1.097 323 F CA -0.387 57.533 58.000 -0.133 0.000 1.294 323 F CB -0.275 38.593 39.000 -0.220 0.000 1.027 323 F HN 0.046 nan 8.300 nan 0.000 0.550 324 M N 0.590 120.240 119.600 0.083 0.000 2.195 324 M HA -0.259 4.220 4.480 -0.002 0.000 0.260 324 M C 0.830 177.185 176.300 0.091 0.000 1.066 324 M CA 1.933 57.280 55.300 0.080 0.000 1.089 324 M CB -0.045 32.590 32.600 0.058 0.000 1.377 324 M HN 0.023 nan 8.290 nan 0.000 0.411 325 N N 0.506 119.271 118.700 0.109 0.000 2.236 325 N HA 0.247 4.986 4.740 -0.002 0.000 0.196 325 N C -0.077 175.512 175.510 0.131 0.000 1.114 325 N CA 0.096 53.212 53.050 0.110 0.000 0.859 325 N CB 0.008 38.558 38.487 0.106 0.000 0.982 325 N HN 0.364 nan 8.380 nan 0.000 0.493 326 L N 0.832 122.139 121.223 0.140 0.000 2.476 326 L HA 0.139 4.478 4.340 -0.002 0.000 0.264 326 L C 0.927 177.846 176.870 0.080 0.000 1.224 326 L CA 0.005 54.919 54.840 0.125 0.000 0.821 326 L CB -0.122 41.964 42.059 0.045 0.000 1.101 326 L HN -0.085 nan 8.230 nan 0.000 0.488 327 T N 0.297 114.892 114.554 0.069 0.000 2.795 327 T HA -0.036 4.313 4.350 -0.002 0.000 0.314 327 T C 1.155 175.869 174.700 0.024 0.000 1.069 327 T CA -0.340 61.786 62.100 0.043 0.000 1.071 327 T CB 0.894 69.784 68.868 0.037 0.000 0.988 327 T HN 0.632 nan 8.240 nan 0.000 0.543 328 K N 1.076 121.486 120.400 0.017 0.000 2.147 328 K HA -0.172 4.147 4.320 -0.002 0.000 0.205 328 K C 2.129 178.723 176.600 -0.011 0.000 1.049 328 K CA 1.545 57.836 56.287 0.006 0.000 0.936 328 K CB -0.073 32.432 32.500 0.007 0.000 0.722 328 K HN 0.466 nan 8.250 nan 0.000 0.446 329 K N 1.046 121.440 120.400 -0.010 0.000 2.002 329 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 329 K C 2.052 178.629 176.600 -0.038 0.000 1.048 329 K CA 1.859 58.132 56.287 -0.024 0.000 0.930 329 K CB -0.137 32.353 32.500 -0.017 0.000 0.714 329 K HN 0.199 nan 8.250 nan 0.000 0.438 330 Q N -0.034 119.750 119.800 -0.026 0.000 2.197 330 Q HA -0.169 4.170 4.340 -0.002 0.000 0.207 330 Q C 2.291 178.228 176.000 -0.105 0.000 0.984 330 Q CA 1.686 57.460 55.803 -0.048 0.000 0.869 330 Q CB -0.121 28.608 28.738 -0.016 0.000 0.906 330 Q HN 0.306 nan 8.270 nan 0.000 0.426 331 R N 0.340 120.788 120.500 -0.087 0.000 2.066 331 R HA -0.144 4.195 4.340 -0.002 0.000 0.232 331 R C 2.282 178.523 176.300 -0.099 0.000 1.131 331 R CA 1.365 57.399 56.100 -0.110 0.000 0.955 331 R CB -0.132 30.144 30.300 -0.040 0.000 0.851 331 R HN 0.336 nan 8.270 nan 0.000 0.432 332 Q N -0.410 119.345 119.800 -0.076 0.000 2.014 332 Q HA -0.169 4.170 4.340 -0.002 0.000 0.207 332 Q C 2.103 178.048 176.000 -0.091 0.000 0.993 332 Q CA 2.565 58.319 55.803 -0.080 0.000 0.850 332 Q CB -0.201 28.494 28.738 -0.072 0.000 0.916 332 Q HN 0.324 nan 8.270 nan 0.000 0.417 333 T N 1.566 116.061 114.554 -0.098 0.000 2.607 333 T HA -0.225 4.124 4.350 -0.002 0.000 0.267 333 T C 1.772 176.430 174.700 -0.070 0.000 1.049 333 T CA 1.573 63.613 62.100 -0.100 0.000 1.162 333 T CB -0.528 68.282 68.868 -0.097 0.000 0.863 333 T HN 0.294 nan 8.240 nan 0.000 0.424 334 L N 0.710 121.857 121.223 -0.126 0.000 2.042 334 L HA -0.119 4.220 4.340 -0.002 0.000 0.210 334 L C 2.749 179.580 176.870 -0.065 0.000 1.076 334 L CA 1.722 56.458 54.840 -0.173 0.000 0.749 334 L CB -0.279 41.522 42.059 -0.431 0.000 0.893 334 L HN 0.112 nan 8.230 nan 0.000 0.432 335 R N 0.089 120.560 120.500 -0.048 0.000 2.083 335 R HA -0.265 4.074 4.340 -0.002 0.000 0.237 335 R C 2.487 178.783 176.300 -0.005 0.000 1.137 335 R CA 2.211 58.312 56.100 0.002 0.000 0.951 335 R CB -0.298 29.905 30.300 -0.162 0.000 0.851 335 R HN 0.400 nan 8.270 nan 0.000 0.434 336 K N 0.163 120.551 120.400 -0.020 0.000 2.026 336 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 336 K C 2.153 178.808 176.600 0.092 0.000 1.048 336 K CA 1.978 58.277 56.287 0.019 0.000 0.929 336 K CB -0.087 32.415 32.500 0.004 0.000 0.713 336 K HN 0.199 nan 8.250 nan 0.000 0.439 337 M N 0.428 120.095 119.600 0.113 0.000 2.080 337 M HA -0.174 4.305 4.480 -0.002 0.000 0.260 337 M C 2.227 178.601 176.300 0.123 0.000 1.068 337 M CA 1.449 56.829 55.300 0.133 0.000 1.109 337 M CB -0.282 32.389 32.600 0.117 0.000 1.342 337 M HN 0.018 nan 8.290 nan 0.000 0.405 338 V N 0.701 120.715 119.914 0.167 0.000 2.343 338 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 338 V C 2.234 178.473 176.094 0.241 0.000 1.051 338 V CA 1.697 64.150 62.300 0.256 0.000 1.036 338 V CB -0.556 31.539 31.823 0.454 0.000 0.654 338 V HN 0.410 nan 8.190 nan 0.000 0.451 339 I N -0.028 120.663 120.570 0.202 0.000 2.179 339 I HA -0.251 3.918 4.170 -0.002 0.000 0.242 339 I C 2.471 178.642 176.117 0.090 0.000 1.088 339 I CA 1.834 63.211 61.300 0.128 0.000 1.357 339 I CB -0.415 37.607 38.000 0.038 0.000 1.051 339 I HN 0.352 nan 8.210 nan 0.000 0.409 340 D N 0.713 121.163 120.400 0.083 0.000 2.104 340 D HA -0.201 4.438 4.640 -0.002 0.000 0.194 340 D C 2.343 178.673 176.300 0.050 0.000 0.994 340 D CA 1.592 55.627 54.000 0.059 0.000 0.830 340 D CB -0.030 40.809 40.800 0.066 0.000 0.959 340 D HN 0.217 nan 8.370 nan 0.000 0.452 341 M N -0.134 119.505 119.600 0.066 0.000 2.117 341 M HA -0.143 4.336 4.480 -0.002 0.000 0.262 341 M C 2.430 178.771 176.300 0.068 0.000 1.065 341 M CA 0.906 56.239 55.300 0.054 0.000 1.114 341 M CB -0.317 32.320 32.600 0.061 0.000 1.361 341 M HN -0.057 nan 8.290 nan 0.000 0.408 342 V N 0.788 120.766 119.914 0.107 0.000 2.379 342 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 342 V C 2.359 178.515 176.094 0.103 0.000 1.044 342 V CA 1.368 63.751 62.300 0.138 0.000 1.036 342 V CB -0.598 31.331 31.823 0.177 0.000 0.664 342 V HN 0.438 nan 8.190 nan 0.000 0.453 343 L N 0.429 121.689 121.223 0.061 0.000 2.083 343 L HA -0.147 4.192 4.340 -0.002 0.000 0.209 343 L C 2.606 179.481 176.870 0.009 0.000 1.083 343 L CA 1.453 56.307 54.840 0.023 0.000 0.752 343 L CB -0.758 41.305 42.059 0.005 0.000 0.899 343 L HN 0.370 nan 8.230 nan 0.000 0.433 344 A N -0.221 122.600 122.820 0.002 0.000 2.225 344 A HA -0.166 4.153 4.320 -0.002 0.000 0.215 344 A C 2.184 179.721 177.584 -0.078 0.000 1.164 344 A CA 1.738 53.745 52.037 -0.050 0.000 0.710 344 A CB -0.816 18.156 19.000 -0.046 0.000 0.780 344 A HN 0.533 nan 8.150 nan 0.000 0.473 345 T N -2.690 111.879 114.554 0.025 0.000 3.129 345 T HA 0.076 4.425 4.350 -0.002 0.000 0.251 345 T C 0.261 175.022 174.700 0.102 0.000 1.117 345 T CA 0.305 62.461 62.100 0.092 0.000 1.034 345 T CB -0.374 68.613 68.868 0.198 0.000 0.968 345 T HN 0.264 nan 8.240 nan 0.000 0.526 346 D N 1.197 121.620 120.400 0.038 0.000 2.325 346 D HA 0.161 4.800 4.640 -0.002 0.000 0.251 346 D C 1.209 177.536 176.300 0.044 0.000 1.196 346 D CA -0.584 53.444 54.000 0.047 0.000 0.866 346 D CB 0.825 41.633 40.800 0.014 0.000 1.101 346 D HN -0.083 nan 8.370 nan 0.000 0.476 347 M N 2.430 122.089 119.600 0.098 0.000 2.267 347 M HA -0.149 4.330 4.480 -0.002 0.000 0.263 347 M C 1.951 178.329 176.300 0.129 0.000 1.063 347 M CA 0.881 56.262 55.300 0.135 0.000 1.090 347 M CB -1.219 31.469 32.600 0.147 0.000 1.392 347 M HN 0.543 nan 8.290 nan 0.000 0.422 348 S N -0.527 115.222 115.700 0.082 0.000 2.507 348 S HA -0.067 4.402 4.470 -0.002 0.000 0.235 348 S C 1.498 176.132 174.600 0.056 0.000 0.988 348 S CA 0.650 58.892 58.200 0.069 0.000 0.944 348 S CB -0.274 62.951 63.200 0.042 0.000 0.762 348 S HN 0.520 nan 8.310 nan 0.000 0.526 349 K N -0.165 120.257 120.400 0.038 0.000 2.372 349 K HA 0.156 4.475 4.320 -0.002 0.000 0.200 349 K C 1.351 177.943 176.600 -0.015 0.000 1.022 349 K CA 0.251 56.537 56.287 -0.002 0.000 1.125 349 K CB -0.006 32.471 32.500 -0.038 0.000 0.855 349 K HN 0.546 nan 8.250 nan 0.000 0.524 350 H N 1.576 120.622 119.070 -0.040 0.000 2.299 350 H HA -0.017 4.537 4.556 -0.002 0.000 0.302 350 H C 1.883 177.243 175.328 0.053 0.000 1.078 350 H CA 1.701 57.749 56.048 -0.000 0.000 1.323 350 H CB 0.208 30.055 29.762 0.142 0.000 1.381 350 H HN -0.070 nan 8.280 nan 0.000 0.498 351 M N -0.181 119.328 119.600 -0.153 0.000 2.279 351 M HA -0.103 4.376 4.480 -0.002 0.000 0.264 351 M C 2.399 178.621 176.300 -0.131 0.000 1.062 351 M CA 1.066 56.260 55.300 -0.177 0.000 1.099 351 M CB -0.886 31.710 32.600 -0.006 0.000 1.394 351 M HN 0.298 nan 8.290 nan 0.000 0.426 352 S N 0.156 115.804 115.700 -0.087 0.000 2.425 352 S HA 0.036 4.505 4.470 -0.002 0.000 0.225 352 S C 1.745 176.301 174.600 -0.074 0.000 1.024 352 S CA 0.337 58.500 58.200 -0.061 0.000 0.951 352 S CB 0.077 63.255 63.200 -0.038 0.000 0.796 352 S HN 0.255 nan 8.310 nan 0.000 0.498 353 L N 1.068 122.230 121.223 -0.102 0.000 2.156 353 L HA 0.148 4.487 4.340 -0.002 0.000 0.208 353 L C 1.903 178.735 176.870 -0.063 0.000 1.095 353 L CA 1.054 55.847 54.840 -0.078 0.000 0.770 353 L CB -0.503 41.495 42.059 -0.102 0.000 0.914 353 L HN 0.297 nan 8.230 nan 0.000 0.439 354 L N -0.790 120.351 121.223 -0.136 0.000 2.068 354 L HA 0.029 4.368 4.340 -0.002 0.000 0.204 354 L C 2.486 179.311 176.870 -0.075 0.000 1.076 354 L CA 1.927 56.692 54.840 -0.126 0.000 0.753 354 L CB -0.989 40.914 42.059 -0.260 0.000 0.910 354 L HN 0.172 nan 8.230 nan 0.000 0.439 355 A N -0.782 121.992 122.820 -0.076 0.000 1.902 355 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 355 A C 1.996 179.561 177.584 -0.032 0.000 1.181 355 A CA 2.105 54.116 52.037 -0.043 0.000 0.623 355 A CB -0.952 18.027 19.000 -0.036 0.000 0.818 355 A HN 0.521 nan 8.150 nan 0.000 0.443 356 D N -1.083 119.297 120.400 -0.032 0.000 2.183 356 D HA -0.057 4.582 4.640 -0.002 0.000 0.203 356 D C 1.712 178.001 176.300 -0.017 0.000 0.969 356 D CA 0.769 54.756 54.000 -0.023 0.000 0.842 356 D CB -0.068 40.719 40.800 -0.022 0.000 0.957 356 D HN 0.353 nan 8.370 nan 0.000 0.484 357 L N 0.442 121.657 121.223 -0.013 0.000 2.240 357 L HA 0.027 4.366 4.340 -0.002 0.000 0.211 357 L C 1.637 178.496 176.870 -0.018 0.000 1.106 357 L CA 1.433 56.271 54.840 -0.002 0.000 0.793 357 L CB -0.023 42.053 42.059 0.028 0.000 0.927 357 L HN -0.179 nan 8.230 nan 0.000 0.446 358 K N -1.264 119.123 120.400 -0.021 0.000 2.148 358 K HA -0.078 4.241 4.320 -0.002 0.000 0.204 358 K C 1.789 178.373 176.600 -0.026 0.000 1.050 358 K CA 1.646 57.919 56.287 -0.024 0.000 0.942 358 K CB -0.111 32.377 32.500 -0.020 0.000 0.724 358 K HN 0.353 nan 8.250 nan 0.000 0.446 359 T N 1.275 115.814 114.554 -0.024 0.000 2.896 359 T HA -0.103 4.246 4.350 -0.002 0.000 0.263 359 T C 1.710 176.392 174.700 -0.030 0.000 1.050 359 T CA 1.009 63.095 62.100 -0.024 0.000 1.140 359 T CB -0.052 68.804 68.868 -0.019 0.000 0.877 359 T HN 0.226 nan 8.240 nan 0.000 0.457 360 M N 1.178 120.758 119.600 -0.032 0.000 2.080 360 M HA -0.098 4.381 4.480 -0.002 0.000 0.260 360 M C 2.078 178.344 176.300 -0.056 0.000 1.068 360 M CA 1.526 56.801 55.300 -0.041 0.000 1.109 360 M CB -0.432 32.144 32.600 -0.040 0.000 1.342 360 M HN 0.026 nan 8.290 nan 0.000 0.405 361 V N 0.801 120.678 119.914 -0.061 0.000 2.392 361 V HA -0.292 3.827 4.120 -0.002 0.000 0.249 361 V C 2.103 178.162 176.094 -0.059 0.000 1.059 361 V CA 2.311 64.566 62.300 -0.074 0.000 1.051 361 V CB -0.924 30.857 31.823 -0.070 0.000 0.658 361 V HN 0.571 nan 8.190 nan 0.000 0.455 362 E N 0.141 120.314 120.200 -0.044 0.000 2.107 362 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 362 E C 2.085 178.663 176.600 -0.036 0.000 0.982 362 E CA 1.678 58.056 56.400 -0.036 0.000 0.809 362 E CB -0.176 29.508 29.700 -0.027 0.000 0.756 362 E HN 0.779 nan 8.360 nan 0.000 0.459 363 T N -0.863 113.669 114.554 -0.037 0.000 3.122 363 T HA 0.086 4.435 4.350 -0.002 0.000 0.250 363 T C 0.639 175.312 174.700 -0.045 0.000 1.067 363 T CA -0.404 61.674 62.100 -0.036 0.000 0.966 363 T CB 0.088 68.938 68.868 -0.030 0.000 1.002 363 T HN -0.122 nan 8.240 nan 0.000 0.542 364 K N 2.253 122.620 120.400 -0.055 0.000 2.524 364 K HA 0.011 4.330 4.320 -0.002 0.000 0.279 364 K C -0.745 175.817 176.600 -0.063 0.000 0.993 364 K CA 0.571 56.816 56.287 -0.069 0.000 1.030 364 K CB 0.316 32.766 32.500 -0.084 0.000 0.891 364 K HN 0.394 nan 8.250 nan 0.000 0.488 365 K N 3.329 123.688 120.400 -0.069 0.000 2.507 365 K HA 0.263 4.582 4.320 -0.002 0.000 0.251 365 K C -0.948 175.609 176.600 -0.072 0.000 0.943 365 K CA -0.960 55.290 56.287 -0.062 0.000 0.794 365 K CB 2.096 34.565 32.500 -0.052 0.000 1.188 365 K HN 0.444 nan 8.250 nan 0.000 0.428 366 V N -0.257 119.616 119.914 -0.069 0.000 2.459 366 V HA 0.499 4.618 4.120 -0.002 0.000 0.295 366 V C 0.304 176.362 176.094 -0.060 0.000 1.029 366 V CA -0.515 61.741 62.300 -0.074 0.000 0.874 366 V CB 1.280 33.056 31.823 -0.079 0.000 0.985 366 V HN 0.879 nan 8.190 nan 0.000 0.438 367 T N 2.486 117.005 114.554 -0.060 0.000 2.701 367 T HA 0.146 4.495 4.350 -0.002 0.000 0.303 367 T C 1.390 176.064 174.700 -0.044 0.000 1.030 367 T CA 0.420 62.491 62.100 -0.049 0.000 1.010 367 T CB 0.349 69.188 68.868 -0.049 0.000 1.007 367 T HN 0.857 nan 8.240 nan 0.000 0.532 368 S N 0.985 116.663 115.700 -0.036 0.000 2.392 368 S HA -0.183 4.286 4.470 -0.002 0.000 0.232 368 S C 2.323 176.904 174.600 -0.033 0.000 1.041 368 S CA 1.634 59.815 58.200 -0.032 0.000 1.026 368 S CB -0.819 62.365 63.200 -0.027 0.000 0.845 368 S HN 0.965 nan 8.310 nan 0.000 0.465 369 S N 0.521 116.200 115.700 -0.035 0.000 2.515 369 S HA 0.231 4.700 4.470 -0.002 0.000 0.231 369 S C 1.362 175.938 174.600 -0.040 0.000 0.987 369 S CA 0.906 59.085 58.200 -0.035 0.000 0.936 369 S CB -0.292 62.887 63.200 -0.036 0.000 0.766 369 S HN 0.974 nan 8.310 nan 0.000 0.528 370 G N -0.296 108.476 108.800 -0.047 0.000 2.164 370 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.212 370 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.212 370 G C -0.285 174.575 174.900 -0.067 0.000 1.031 370 G CA -0.018 45.049 45.100 -0.054 0.000 0.730 370 G HN 0.997 nan 8.290 nan 0.000 0.501 371 V N 0.645 120.515 119.914 -0.074 0.000 2.789 371 V HA 0.708 4.827 4.120 -0.002 0.000 0.311 371 V C 0.764 176.793 176.094 -0.108 0.000 1.073 371 V CA -1.137 61.107 62.300 -0.093 0.000 0.921 371 V CB 1.801 33.572 31.823 -0.088 0.000 1.009 371 V HN 0.405 nan 8.190 nan 0.000 0.426 372 L N 4.974 126.115 121.223 -0.137 0.000 2.483 372 L HA 0.218 4.557 4.340 -0.002 0.000 0.276 372 L C -0.164 176.624 176.870 -0.137 0.000 1.213 372 L CA 0.189 54.943 54.840 -0.143 0.000 0.843 372 L CB 0.409 42.362 42.059 -0.177 0.000 1.107 372 L HN 0.533 nan 8.230 nan 0.000 0.487 373 L N 4.532 125.688 121.223 -0.111 0.000 2.277 373 L HA 0.381 4.720 4.340 -0.002 0.000 0.284 373 L C -0.721 176.092 176.870 -0.094 0.000 1.028 373 L CA 0.037 54.821 54.840 -0.094 0.000 0.835 373 L CB 0.436 42.454 42.059 -0.069 0.000 1.215 373 L HN 0.423 nan 8.230 nan 0.000 0.425 374 L N 5.234 126.392 121.223 -0.109 0.000 2.287 374 L HA 0.259 4.598 4.340 -0.002 0.000 0.280 374 L C 0.859 177.701 176.870 -0.046 0.000 1.055 374 L CA -0.600 54.188 54.840 -0.087 0.000 0.863 374 L CB 0.926 42.911 42.059 -0.124 0.000 1.245 374 L HN 0.645 nan 8.230 nan 0.000 0.432 375 D N 2.040 122.422 120.400 -0.030 0.000 2.723 375 D HA -0.275 4.364 4.640 -0.002 0.000 0.208 375 D C 0.754 177.063 176.300 0.014 0.000 1.050 375 D CA 2.185 56.180 54.000 -0.009 0.000 0.893 375 D CB 0.148 40.946 40.800 -0.004 0.000 1.062 375 D HN 0.677 nan 8.370 nan 0.000 0.478 376 N N -4.763 113.956 118.700 0.032 0.000 3.449 376 N HA 0.048 4.787 4.740 -0.002 0.000 0.312 376 N C 0.002 175.576 175.510 0.107 0.000 1.557 376 N CA -0.505 52.593 53.050 0.079 0.000 0.864 376 N CB -0.550 37.989 38.487 0.086 0.000 1.799 376 N HN -0.026 nan 8.380 nan 0.000 0.554 377 Y N 0.645 120.968 120.300 0.038 0.000 2.096 377 Y HA -0.275 4.274 4.550 -0.002 0.000 0.276 377 Y C 1.868 177.799 175.900 0.050 0.000 1.209 377 Y CA 3.107 61.237 58.100 0.049 0.000 1.137 377 Y CB -0.891 37.590 38.460 0.035 0.000 0.956 377 Y HN 0.597 nan 8.280 nan 0.000 0.506 378 T N 0.054 114.593 114.554 -0.025 0.000 2.720 378 T HA -0.205 4.144 4.350 -0.002 0.000 0.268 378 T C 1.432 176.055 174.700 -0.129 0.000 1.037 378 T CA 1.630 63.667 62.100 -0.105 0.000 1.144 378 T CB -0.376 68.496 68.868 0.007 0.000 0.864 378 T HN 0.412 nan 8.240 nan 0.000 0.444 379 D N 0.684 121.044 120.400 -0.065 0.000 2.123 379 D HA 0.010 4.649 4.640 -0.002 0.000 0.200 379 D C 2.452 178.737 176.300 -0.026 0.000 0.976 379 D CA 0.767 54.742 54.000 -0.042 0.000 0.831 379 D CB -0.181 40.602 40.800 -0.029 0.000 0.974 379 D HN 0.341 nan 8.370 nan 0.000 0.469 380 R N 0.194 120.683 120.500 -0.017 0.000 2.070 380 R HA -0.094 4.245 4.340 -0.002 0.000 0.233 380 R C 2.275 178.619 176.300 0.073 0.000 1.137 380 R CA 0.669 56.845 56.100 0.127 0.000 0.945 380 R CB -0.455 29.969 30.300 0.207 0.000 0.845 380 R HN 0.122 nan 8.270 nan 0.000 0.430 381 I N 1.586 122.032 120.570 -0.207 0.000 2.567 381 I HA -0.242 3.927 4.170 -0.002 0.000 0.257 381 I C 2.354 178.409 176.117 -0.104 0.000 1.184 381 I CA 1.398 62.555 61.300 -0.238 0.000 1.451 381 I CB -0.355 37.315 38.000 -0.549 0.000 1.089 381 I HN 0.185 nan 8.210 nan 0.000 0.441 382 Q N -0.490 119.266 119.800 -0.073 0.000 2.079 382 Q HA -0.140 4.199 4.340 -0.002 0.000 0.200 382 Q C 2.175 178.210 176.000 0.058 0.000 0.974 382 Q CA 1.903 57.697 55.803 -0.015 0.000 0.840 382 Q CB 0.019 28.745 28.738 -0.019 0.000 0.898 382 Q HN 0.394 nan 8.270 nan 0.000 0.430 383 V N 1.152 121.133 119.914 0.110 0.000 2.237 383 V HA -0.296 3.823 4.120 -0.002 0.000 0.245 383 V C 2.382 178.626 176.094 0.249 0.000 1.046 383 V CA 1.743 64.182 62.300 0.232 0.000 1.007 383 V CB -0.611 31.379 31.823 0.278 0.000 0.638 383 V HN 0.417 nan 8.190 nan 0.000 0.445 384 L N -0.078 121.228 121.223 0.138 0.000 2.043 384 L HA -0.252 4.087 4.340 -0.002 0.000 0.212 384 L C 2.785 179.654 176.870 -0.002 0.000 1.075 384 L CA 1.983 56.818 54.840 -0.008 0.000 0.752 384 L CB -0.758 41.218 42.059 -0.137 0.000 0.891 384 L HN 0.366 nan 8.230 nan 0.000 0.432 385 R N -0.229 120.277 120.500 0.009 0.000 2.092 385 R HA -0.088 4.251 4.340 -0.002 0.000 0.231 385 R C 1.945 178.261 176.300 0.026 0.000 1.119 385 R CA 1.266 57.371 56.100 0.007 0.000 0.970 385 R CB -0.601 29.698 30.300 -0.003 0.000 0.864 385 R HN 0.492 nan 8.270 nan 0.000 0.440 386 N N 1.055 119.790 118.700 0.057 0.000 2.244 386 N HA -0.142 4.597 4.740 -0.002 0.000 0.183 386 N C 1.843 177.264 175.510 -0.149 0.000 1.016 386 N CA 1.142 54.225 53.050 0.055 0.000 0.866 386 N CB -0.044 38.538 38.487 0.157 0.000 0.980 386 N HN 0.236 nan 8.380 nan 0.000 0.430 387 M N 1.003 120.514 119.600 -0.148 0.000 2.067 387 M HA -0.133 4.346 4.480 -0.002 0.000 0.260 387 M C 1.863 177.977 176.300 -0.309 0.000 1.069 387 M CA 1.445 56.494 55.300 -0.419 0.000 1.117 387 M CB 0.026 32.546 32.600 -0.134 0.000 1.334 387 M HN -0.155 nan 8.290 nan 0.000 0.407 388 V N -0.159 119.667 119.914 -0.147 0.000 2.515 388 V HA -0.265 3.854 4.120 -0.002 0.000 0.250 388 V C 2.364 178.396 176.094 -0.102 0.000 1.058 388 V CA 2.147 64.373 62.300 -0.123 0.000 1.064 388 V CB -1.341 30.433 31.823 -0.081 0.000 0.675 388 V HN 0.614 nan 8.190 nan 0.000 0.461 389 H N 0.015 118.980 119.070 -0.174 0.000 2.321 389 H HA -0.184 4.372 4.556 -0.001 0.000 0.300 389 H C 2.272 177.487 175.328 -0.188 0.000 1.087 389 H CA 2.221 58.191 56.048 -0.130 0.000 1.319 389 H CB -0.711 29.007 29.762 -0.074 0.000 1.379 389 H HN 0.403 nan 8.280 nan 0.000 0.501 390 C N 0.711 119.709 119.300 -0.502 0.000 2.413 390 C HA -0.073 4.386 4.460 -0.002 0.000 0.276 390 C C 3.142 178.059 174.990 -0.120 0.000 1.236 390 C CA 1.138 59.716 59.018 -0.734 0.000 1.735 390 C CB -1.444 25.371 27.740 -1.542 0.000 2.031 390 C HN 0.783 nan 8.230 nan 0.000 0.474 391 A N 0.526 123.291 122.820 -0.091 0.000 1.873 391 A HA -0.300 4.019 4.320 -0.002 0.000 0.218 391 A C 1.869 179.418 177.584 -0.058 0.000 1.193 391 A CA 2.570 54.612 52.037 0.007 0.000 0.629 391 A CB -0.903 18.051 19.000 -0.077 0.000 0.826 391 A HN 0.553 nan 8.150 nan 0.000 0.447 392 D N -0.383 119.962 120.400 -0.092 0.000 2.149 392 D HA -0.085 4.554 4.640 -0.002 0.000 0.198 392 D C 1.284 177.652 176.300 0.114 0.000 0.990 392 D CA 0.915 54.928 54.000 0.022 0.000 0.839 392 D CB -0.140 40.709 40.800 0.083 0.000 0.948 392 D HN 0.397 nan 8.370 nan 0.000 0.460 393 L N 0.484 121.745 121.223 0.063 0.000 2.783 393 L HA 0.149 4.487 4.340 -0.002 0.000 0.236 393 L C 1.533 178.558 176.870 0.259 0.000 1.225 393 L CA 0.090 55.004 54.840 0.124 0.000 1.026 393 L CB -0.064 41.963 42.059 -0.054 0.000 1.314 393 L HN 0.032 nan 8.230 nan 0.000 0.489 394 S N -2.674 113.152 115.700 0.211 0.000 2.503 394 S HA -0.059 4.410 4.470 -0.002 0.000 0.217 394 S C 1.302 175.838 174.600 -0.106 0.000 0.999 394 S CA 0.034 58.325 58.200 0.153 0.000 0.914 394 S CB -0.218 63.074 63.200 0.154 0.000 0.782 394 S HN 0.490 nan 8.310 nan 0.000 0.520 395 N N 3.014 121.629 118.700 -0.141 0.000 2.073 395 N HA -0.125 4.614 4.740 -0.002 0.000 0.199 395 N C -1.345 174.015 175.510 -0.250 0.000 1.023 395 N CA 1.901 54.857 53.050 -0.156 0.000 0.880 395 N CB -0.983 37.497 38.487 -0.012 0.000 1.052 395 N HN 0.454 nan 8.380 nan 0.000 0.449 396 P HA -0.035 nan 4.420 nan 0.000 0.237 396 P C 0.856 177.818 177.300 -0.563 0.000 1.178 396 P CA 1.125 63.490 63.100 -1.225 0.000 0.766 396 P CB -0.037 31.147 31.700 -0.861 0.000 0.876 397 T N -5.104 109.250 114.554 -0.332 0.000 3.086 397 T HA 0.163 4.512 4.350 -0.002 0.000 0.250 397 T C 0.898 175.651 174.700 0.088 0.000 1.074 397 T CA -0.088 61.898 62.100 -0.190 0.000 0.988 397 T CB -0.171 68.472 68.868 -0.374 0.000 0.988 397 T HN -0.144 nan 8.240 nan 0.000 0.530 398 K N 2.469 122.875 120.400 0.009 0.000 2.362 398 K HA 0.433 4.752 4.320 -0.002 0.000 0.245 398 K C 0.642 177.300 176.600 0.097 0.000 1.040 398 K CA -0.299 56.012 56.287 0.039 0.000 0.961 398 K CB 0.739 33.237 32.500 -0.003 0.000 1.252 398 K HN 0.418 nan 8.250 nan 0.000 0.503 399 S N 0.245 115.999 115.700 0.091 0.000 2.564 399 S HA 0.002 4.471 4.470 -0.002 0.000 0.278 399 S C 1.389 176.021 174.600 0.054 0.000 1.333 399 S CA -0.558 57.679 58.200 0.062 0.000 1.048 399 S CB 0.465 63.684 63.200 0.033 0.000 0.900 399 S HN 0.502 nan 8.310 nan 0.000 0.505 400 L N 2.194 123.411 121.223 -0.010 0.000 2.085 400 L HA -0.220 4.119 4.340 -0.002 0.000 0.218 400 L C 2.614 179.381 176.870 -0.172 0.000 1.080 400 L CA 2.621 57.386 54.840 -0.124 0.000 0.776 400 L CB -1.174 40.666 42.059 -0.366 0.000 0.891 400 L HN 1.052 nan 8.230 nan 0.000 0.437 401 E N -1.175 118.929 120.200 -0.160 0.000 2.204 401 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 401 E C 2.104 178.585 176.600 -0.199 0.000 0.990 401 E CA 1.246 57.530 56.400 -0.194 0.000 0.821 401 E CB -0.095 29.505 29.700 -0.167 0.000 0.750 401 E HN 0.634 nan 8.360 nan 0.000 0.477 402 L N -0.363 120.820 121.223 -0.065 0.000 2.145 402 L HA -0.078 4.261 4.340 -0.002 0.000 0.201 402 L C 2.559 179.518 176.870 0.149 0.000 1.075 402 L CA 0.668 55.488 54.840 -0.033 0.000 0.773 402 L CB -0.735 41.458 42.059 0.223 0.000 0.936 402 L HN 0.197 nan 8.230 nan 0.000 0.451 403 Y N 1.891 122.303 120.300 0.186 0.000 2.193 403 Y HA -0.272 4.277 4.550 -0.002 0.000 0.285 403 Y C 2.629 178.668 175.900 0.232 0.000 1.166 403 Y CA 1.515 59.798 58.100 0.307 0.000 1.181 403 Y CB -0.408 38.187 38.460 0.225 0.000 0.976 403 Y HN 0.050 nan 8.280 nan 0.000 0.520 404 R N -0.482 120.001 120.500 -0.029 0.000 2.115 404 R HA -0.125 4.214 4.340 -0.002 0.000 0.226 404 R C 2.313 178.555 176.300 -0.098 0.000 1.100 404 R CA 1.382 57.406 56.100 -0.126 0.000 0.980 404 R CB -0.205 29.944 30.300 -0.251 0.000 0.875 404 R HN 0.488 nan 8.270 nan 0.000 0.445 405 Q N -0.658 119.009 119.800 -0.221 0.000 2.049 405 Q HA -0.148 4.191 4.340 -0.002 0.000 0.198 405 Q C 1.745 177.687 176.000 -0.096 0.000 0.971 405 Q CA 1.460 57.046 55.803 -0.362 0.000 0.833 405 Q CB -0.084 28.080 28.738 -0.956 0.000 0.896 405 Q HN 0.422 nan 8.270 nan 0.000 0.434 406 W N 0.517 121.897 121.300 0.133 0.000 2.335 406 W HA -0.202 4.457 4.660 -0.001 0.000 0.311 406 W C 2.479 179.092 176.519 0.156 0.000 1.213 406 W CA 1.046 58.555 57.345 0.274 0.000 1.274 406 W CB -0.437 29.252 29.460 0.383 0.000 1.148 406 W HN 0.098 nan 8.180 nan 0.000 0.498 407 T N 0.103 114.854 114.554 0.328 0.000 2.759 407 T HA -0.237 4.112 4.350 -0.002 0.000 0.269 407 T C 0.861 175.546 174.700 -0.025 0.000 1.042 407 T CA 2.007 64.145 62.100 0.064 0.000 1.140 407 T CB -0.519 68.309 68.868 -0.067 0.000 0.864 407 T HN 0.082 nan 8.240 nan 0.000 0.455 408 D N 0.291 120.698 120.400 0.011 0.000 2.117 408 D HA -0.007 4.632 4.640 -0.002 0.000 0.197 408 D C 2.451 178.736 176.300 -0.026 0.000 0.987 408 D CA 0.825 54.811 54.000 -0.024 0.000 0.829 408 D CB -0.018 40.763 40.800 -0.031 0.000 0.961 408 D HN 0.273 nan 8.370 nan 0.000 0.460 409 R N -0.129 120.407 120.500 0.060 0.000 2.070 409 R HA -0.067 4.272 4.340 -0.002 0.000 0.233 409 R C 2.308 178.628 176.300 0.034 0.000 1.137 409 R CA 0.735 56.906 56.100 0.118 0.000 0.945 409 R CB -0.470 30.017 30.300 0.313 0.000 0.845 409 R HN 0.174 nan 8.270 nan 0.000 0.430 410 I N 0.801 121.326 120.570 -0.075 0.000 2.208 410 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 410 I C 1.948 177.722 176.117 -0.573 0.000 1.097 410 I CA 1.555 62.538 61.300 -0.528 0.000 1.363 410 I CB -0.010 37.399 38.000 -0.984 0.000 1.051 410 I HN 0.130 nan 8.210 nan 0.000 0.413 411 M N -0.307 118.978 119.600 -0.526 0.000 2.149 411 M HA -0.229 4.250 4.480 -0.002 0.000 0.261 411 M C 2.217 178.187 176.300 -0.551 0.000 1.064 411 M CA 1.542 56.421 55.300 -0.702 0.000 1.102 411 M CB -1.635 30.589 32.600 -0.626 0.000 1.369 411 M HN 0.394 nan 8.290 nan 0.000 0.408 412 E N 0.246 120.319 120.200 -0.212 0.000 2.051 412 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 412 E C 2.009 178.619 176.600 0.016 0.000 0.991 412 E CA 1.468 57.849 56.400 -0.030 0.000 0.799 412 E CB 0.021 29.733 29.700 0.020 0.000 0.748 412 E HN 0.601 nan 8.360 nan 0.000 0.449 413 E N -0.791 119.416 120.200 0.011 0.000 2.072 413 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 413 E C 1.786 178.496 176.600 0.183 0.000 0.985 413 E CA 0.942 57.402 56.400 0.100 0.000 0.801 413 E CB -0.071 29.710 29.700 0.135 0.000 0.750 413 E HN 0.234 nan 8.360 nan 0.000 0.452 414 F N -0.240 119.606 119.950 -0.173 0.000 2.186 414 F HA -0.098 4.428 4.527 -0.001 0.000 0.299 414 F C 1.874 177.681 175.800 0.012 0.000 1.090 414 F CA 0.706 58.620 58.000 -0.144 0.000 1.307 414 F CB -0.430 38.411 39.000 -0.265 0.000 1.019 414 F HN 0.118 nan 8.300 nan 0.000 0.489 415 F N 0.099 120.127 119.950 0.130 0.000 2.325 415 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 415 F C 2.394 178.196 175.800 0.003 0.000 1.090 415 F CA 0.627 58.650 58.000 0.038 0.000 1.392 415 F CB -1.340 37.664 39.000 0.007 0.000 1.053 415 F HN 0.074 nan 8.300 nan 0.000 0.521 416 Q N -0.073 119.840 119.800 0.188 0.000 2.016 416 Q HA -0.252 4.087 4.340 -0.002 0.000 0.200 416 Q C 2.301 178.310 176.000 0.016 0.000 0.978 416 Q CA 1.665 57.519 55.803 0.084 0.000 0.833 416 Q CB -0.364 28.410 28.738 0.061 0.000 0.895 416 Q HN 0.465 nan 8.270 nan 0.000 0.427 417 Q N -0.080 119.698 119.800 -0.036 0.000 2.062 417 Q HA -0.208 4.130 4.340 -0.002 0.000 0.209 417 Q C 1.908 177.874 176.000 -0.057 0.000 0.996 417 Q CA 1.987 57.681 55.803 -0.182 0.000 0.859 417 Q CB -0.517 28.066 28.738 -0.259 0.000 0.920 417 Q HN 0.438 nan 8.270 nan 0.000 0.415 418 G N 0.039 108.864 108.800 0.041 0.000 2.450 418 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.220 418 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.220 418 G C 0.815 175.764 174.900 0.082 0.000 1.130 418 G CA 1.064 46.216 45.100 0.088 0.000 0.760 418 G HN 0.438 nan 8.290 nan 0.000 0.557 419 D N 0.339 120.778 120.400 0.065 0.000 2.194 419 D HA 0.018 4.657 4.640 -0.002 0.000 0.204 419 D C 2.434 178.780 176.300 0.077 0.000 0.964 419 D CA 0.576 54.610 54.000 0.056 0.000 0.846 419 D CB -0.089 40.733 40.800 0.037 0.000 0.962 419 D HN 0.265 nan 8.370 nan 0.000 0.490 420 K N 0.686 121.132 120.400 0.077 0.000 2.057 420 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 420 K C 1.931 178.667 176.600 0.227 0.000 1.049 420 K CA 1.001 57.368 56.287 0.134 0.000 0.931 420 K CB -0.054 32.494 32.500 0.080 0.000 0.714 420 K HN 0.232 nan 8.250 nan 0.000 0.440 421 E N 0.220 120.578 120.200 0.263 0.000 2.204 421 E HA -0.170 4.179 4.350 -0.002 0.000 0.195 421 E C 2.090 178.762 176.600 0.120 0.000 0.990 421 E CA 0.704 57.239 56.400 0.226 0.000 0.821 421 E CB 0.026 29.852 29.700 0.211 0.000 0.750 421 E HN 0.190 nan 8.360 nan 0.000 0.477 422 R N 1.122 121.684 120.500 0.104 0.000 2.073 422 R HA -0.130 4.209 4.340 -0.002 0.000 0.229 422 R C 1.982 178.322 176.300 0.065 0.000 1.120 422 R CA 1.342 57.489 56.100 0.077 0.000 0.967 422 R CB 0.113 30.461 30.300 0.080 0.000 0.862 422 R HN 0.223 nan 8.270 nan 0.000 0.436 423 E N 0.410 120.654 120.200 0.073 0.000 2.038 423 E HA -0.218 4.131 4.350 -0.002 0.000 0.195 423 E C 1.593 178.223 176.600 0.050 0.000 1.000 423 E CA 1.102 57.537 56.400 0.059 0.000 0.803 423 E CB -0.256 29.482 29.700 0.064 0.000 0.750 423 E HN 0.324 nan 8.360 nan 0.000 0.448 424 R N 0.495 121.030 120.500 0.059 0.000 2.328 424 R HA 0.086 4.425 4.340 -0.002 0.000 0.206 424 R C 1.049 177.359 176.300 0.016 0.000 0.990 424 R CA 0.433 56.553 56.100 0.032 0.000 1.085 424 R CB -0.075 30.240 30.300 0.024 0.000 0.998 424 R HN 0.375 nan 8.270 nan 0.000 0.484 425 G N 1.533 110.348 108.800 0.025 0.000 2.180 425 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.263 425 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.263 425 G C 0.309 175.215 174.900 0.010 0.000 0.989 425 G CA 0.660 45.770 45.100 0.016 0.000 0.692 425 G HN 0.260 nan 8.290 nan 0.000 0.526 426 M N -0.420 119.187 119.600 0.011 0.000 2.114 426 M HA 0.462 4.941 4.480 -0.002 0.000 0.293 426 M C 0.656 176.968 176.300 0.020 0.000 1.201 426 M CA -0.137 55.164 55.300 0.001 0.000 1.107 426 M CB 0.376 32.966 32.600 -0.016 0.000 1.405 426 M HN 0.151 nan 8.290 nan 0.000 0.486 427 E N 0.730 120.939 120.200 0.016 0.000 2.331 427 E HA 0.341 4.690 4.350 -0.002 0.000 0.272 427 E C -1.147 175.478 176.600 0.042 0.000 1.036 427 E CA -0.367 56.048 56.400 0.025 0.000 0.864 427 E CB 0.820 30.530 29.700 0.017 0.000 1.035 427 E HN 0.301 nan 8.360 nan 0.000 0.408 428 I N 1.709 122.310 120.570 0.050 0.000 2.472 428 I HA 0.032 4.201 4.170 -0.002 0.000 0.290 428 I C 0.595 176.746 176.117 0.056 0.000 1.016 428 I CA -0.153 61.186 61.300 0.065 0.000 1.348 428 I CB 1.370 39.415 38.000 0.074 0.000 1.417 428 I HN 0.345 nan 8.210 nan 0.000 0.521 429 S N 6.461 122.193 115.700 0.052 0.000 2.533 429 S HA 0.208 4.677 4.470 -0.002 0.000 0.282 429 S C -1.597 173.045 174.600 0.069 0.000 1.304 429 S CA -0.882 57.343 58.200 0.042 0.000 1.063 429 S CB 0.743 63.946 63.200 0.005 0.000 0.881 429 S HN 0.411 nan 8.310 nan 0.000 0.493 430 P HA -0.117 nan 4.420 nan 0.000 0.217 430 P C 1.283 178.664 177.300 0.135 0.000 1.148 430 P CA 1.554 64.709 63.100 0.091 0.000 0.828 430 P CB 0.037 31.782 31.700 0.076 0.000 0.783 431 M N -2.465 117.222 119.600 0.145 0.000 2.619 431 M HA -0.045 4.434 4.480 -0.002 0.000 0.251 431 M C 0.762 177.253 176.300 0.319 0.000 1.106 431 M CA 0.819 56.248 55.300 0.215 0.000 1.086 431 M CB -0.241 32.480 32.600 0.202 0.000 1.465 431 M HN -0.010 nan 8.290 nan 0.000 0.506 432 C N 0.047 119.500 119.300 0.255 0.000 2.906 432 C HA 0.128 4.587 4.460 -0.002 0.000 0.274 432 C C 0.799 176.007 174.990 0.364 0.000 1.257 432 C CA -0.504 58.710 59.018 0.327 0.000 1.695 432 C CB -1.028 26.769 27.740 0.095 0.000 1.958 432 C HN 0.324 nan 8.230 nan 0.000 0.619 433 D N 1.748 122.285 120.400 0.228 0.000 2.468 433 D HA 0.058 4.697 4.640 -0.002 0.000 0.218 433 D C 1.533 177.666 176.300 -0.280 0.000 1.155 433 D CA 0.017 54.034 54.000 0.029 0.000 0.924 433 D CB 0.425 41.262 40.800 0.062 0.000 1.029 433 D HN 0.510 nan 8.370 nan 0.000 0.515 434 K N 3.084 123.030 120.400 -0.757 0.000 2.228 434 K HA -0.234 4.085 4.320 -0.002 0.000 0.205 434 K C 0.806 176.934 176.600 -0.787 0.000 1.045 434 K CA 1.173 56.544 56.287 -1.528 0.000 0.931 434 K CB -0.225 31.511 32.500 -1.273 0.000 0.727 434 K HN 0.443 nan 8.250 nan 0.000 0.458 435 H N -0.177 118.701 119.070 -0.320 0.000 2.495 435 H HA 0.019 4.573 4.556 -0.002 0.000 0.287 435 H C 1.252 176.509 175.328 -0.118 0.000 1.033 435 H CA 1.493 57.436 56.048 -0.175 0.000 1.307 435 H CB 0.456 30.155 29.762 -0.104 0.000 1.401 435 H HN 0.352 nan 8.280 nan 0.000 0.555 436 T N -0.410 114.143 114.554 -0.001 0.000 3.019 436 T HA 0.311 4.660 4.350 -0.002 0.000 0.247 436 T C 0.783 175.508 174.700 0.041 0.000 0.992 436 T CA 0.264 62.380 62.100 0.028 0.000 1.036 436 T CB 0.142 69.039 68.868 0.048 0.000 1.063 436 T HN 0.305 nan 8.240 nan 0.000 0.476 437 A N 1.969 124.826 122.820 0.062 0.000 2.524 437 A HA 0.466 4.785 4.320 -0.002 0.000 0.250 437 A C 0.505 178.202 177.584 0.189 0.000 1.078 437 A CA 0.019 52.159 52.037 0.170 0.000 0.761 437 A CB -0.003 19.209 19.000 0.354 0.000 1.012 437 A HN 0.308 nan 8.150 nan 0.000 0.500 438 S N 2.747 118.536 115.700 0.148 0.000 2.439 438 S HA 0.276 4.745 4.470 -0.002 0.000 0.282 438 S C 1.129 175.808 174.600 0.132 0.000 1.170 438 S CA -0.580 57.697 58.200 0.128 0.000 1.054 438 S CB 0.466 63.719 63.200 0.089 0.000 0.956 438 S HN 0.631 nan 8.310 nan 0.000 0.490 439 V N 5.321 125.321 119.914 0.143 0.000 2.407 439 V HA -0.097 4.022 4.120 -0.002 0.000 0.248 439 V C 2.223 178.326 176.094 0.015 0.000 1.055 439 V CA 1.916 64.254 62.300 0.063 0.000 1.049 439 V CB -0.867 31.002 31.823 0.078 0.000 0.662 439 V HN 0.736 nan 8.190 nan 0.000 0.455 440 E N 0.390 120.645 120.200 0.092 0.000 2.028 440 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 440 E C 2.167 178.805 176.600 0.064 0.000 0.988 440 E CA 1.181 57.670 56.400 0.148 0.000 0.799 440 E CB -0.411 29.392 29.700 0.171 0.000 0.755 440 E HN 0.452 nan 8.360 nan 0.000 0.447 441 K N 0.471 120.913 120.400 0.070 0.000 2.103 441 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 441 K C 2.169 178.812 176.600 0.073 0.000 1.048 441 K CA 1.502 57.833 56.287 0.073 0.000 0.930 441 K CB -0.191 32.356 32.500 0.078 0.000 0.716 441 K HN 0.208 nan 8.250 nan 0.000 0.444 442 S N -0.331 115.398 115.700 0.049 0.000 2.371 442 S HA -0.127 4.342 4.470 -0.002 0.000 0.224 442 S C 1.883 176.509 174.600 0.044 0.000 1.029 442 S CA 0.509 58.739 58.200 0.050 0.000 0.978 442 S CB -0.248 62.960 63.200 0.013 0.000 0.833 442 S HN 0.202 nan 8.310 nan 0.000 0.466 443 Q N 1.160 120.921 119.800 -0.066 0.000 2.084 443 Q HA 0.003 4.342 4.340 -0.002 0.000 0.202 443 Q C 2.547 178.599 176.000 0.087 0.000 0.978 443 Q CA 1.441 57.205 55.803 -0.066 0.000 0.844 443 Q CB -1.063 27.294 28.738 -0.635 0.000 0.898 443 Q HN 0.570 nan 8.270 nan 0.000 0.426 444 V N 0.187 120.140 119.914 0.065 0.000 2.358 444 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 444 V C 2.310 178.450 176.094 0.077 0.000 1.047 444 V CA 1.895 64.251 62.300 0.093 0.000 1.035 444 V CB -1.220 30.655 31.823 0.086 0.000 0.658 444 V HN 0.427 nan 8.190 nan 0.000 0.452 445 G N -0.828 108.052 108.800 0.133 0.000 2.422 445 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.218 445 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.218 445 G C 1.527 176.602 174.900 0.291 0.000 1.146 445 G CA 0.906 46.139 45.100 0.222 0.000 0.769 445 G HN 0.460 nan 8.290 nan 0.000 0.547 446 F N 1.472 121.478 119.950 0.092 0.000 2.102 446 F HA 0.052 4.578 4.527 -0.002 0.000 0.298 446 F C 2.435 178.279 175.800 0.074 0.000 1.105 446 F CA 0.817 58.866 58.000 0.082 0.000 1.239 446 F CB -0.388 38.631 39.000 0.032 0.000 0.991 446 F HN 0.106 nan 8.300 nan 0.000 0.474 447 I N 0.243 120.806 120.570 -0.012 0.000 2.142 447 I HA -0.306 3.863 4.170 -0.002 0.000 0.240 447 I C 2.095 178.168 176.117 -0.072 0.000 1.078 447 I CA 1.668 62.898 61.300 -0.116 0.000 1.343 447 I CB -0.587 37.406 38.000 -0.011 0.000 1.046 447 I HN 0.067 nan 8.210 nan 0.000 0.405 448 D N -0.012 120.307 120.400 -0.136 0.000 2.144 448 D HA -0.184 4.455 4.640 -0.002 0.000 0.199 448 D C 1.869 177.954 176.300 -0.359 0.000 0.984 448 D CA 1.764 55.572 54.000 -0.320 0.000 0.834 448 D CB -0.165 40.283 40.800 -0.586 0.000 0.955 448 D HN 0.471 nan 8.370 nan 0.000 0.465 449 Y N -0.799 119.563 120.300 0.104 0.000 2.481 449 Y HA 0.300 4.849 4.550 -0.002 0.000 0.258 449 Y C 2.032 178.005 175.900 0.121 0.000 1.103 449 Y CA -0.137 58.033 58.100 0.118 0.000 1.287 449 Y CB 0.765 39.298 38.460 0.123 0.000 1.108 449 Y HN -0.116 nan 8.280 nan 0.000 0.529 450 I N -2.349 118.314 120.570 0.155 0.000 3.623 450 I HA -0.056 4.113 4.170 -0.002 0.000 0.253 450 I C 1.681 177.760 176.117 -0.062 0.000 1.144 450 I CA 0.224 61.556 61.300 0.053 0.000 1.461 450 I CB -0.087 37.895 38.000 -0.030 0.000 1.575 450 I HN -0.220 nan 8.210 nan 0.000 0.445 451 V N 0.757 120.500 119.914 -0.285 0.000 2.323 451 V HA -0.273 3.846 4.120 -0.002 0.000 0.244 451 V C 2.456 178.595 176.094 0.075 0.000 1.041 451 V CA 2.368 64.549 62.300 -0.197 0.000 1.025 451 V CB -0.991 30.563 31.823 -0.447 0.000 0.656 451 V HN 0.468 nan 8.190 nan 0.000 0.451 452 H N 1.473 120.526 119.070 -0.028 0.000 2.326 452 H HA -0.065 4.490 4.556 -0.002 0.000 0.301 452 H C -0.166 175.213 175.328 0.085 0.000 1.081 452 H CA 2.043 58.116 56.048 0.041 0.000 1.334 452 H CB -1.196 28.560 29.762 -0.009 0.000 1.385 452 H HN 0.315 nan 8.280 nan 0.000 0.504 453 P HA -0.155 nan 4.420 nan 0.000 0.216 453 P C 1.683 178.966 177.300 -0.028 0.000 1.150 453 P CA 1.212 64.294 63.100 -0.031 0.000 0.837 453 P CB -0.069 31.690 31.700 0.099 0.000 0.786 454 L N -2.110 119.125 121.223 0.022 0.000 2.044 454 L HA 0.029 4.368 4.340 -0.002 0.000 0.205 454 L C 2.099 178.907 176.870 -0.103 0.000 1.075 454 L CA 1.618 56.436 54.840 -0.037 0.000 0.747 454 L CB -1.373 40.649 42.059 -0.061 0.000 0.903 454 L HN -0.093 nan 8.230 nan 0.000 0.435 455 W N 0.689 121.947 121.300 -0.070 0.000 2.388 455 W HA -0.129 4.530 4.660 -0.001 0.000 0.294 455 W C 2.652 179.153 176.519 -0.030 0.000 1.212 455 W CA 1.551 58.875 57.345 -0.035 0.000 1.271 455 W CB -0.144 29.276 29.460 -0.066 0.000 1.126 455 W HN 0.359 nan 8.180 nan 0.000 0.535 456 E N -0.387 119.823 120.200 0.017 0.000 2.160 456 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 456 E C 1.636 178.232 176.600 -0.006 0.000 0.991 456 E CA 1.953 58.303 56.400 -0.083 0.000 0.810 456 E CB -0.239 29.247 29.700 -0.357 0.000 0.742 456 E HN 0.108 nan 8.360 nan 0.000 0.466 457 T N 0.492 115.046 114.554 0.001 0.000 2.942 457 T HA -0.121 4.228 4.350 -0.002 0.000 0.265 457 T C 1.155 175.876 174.700 0.035 0.000 1.062 457 T CA 0.918 63.021 62.100 0.005 0.000 1.139 457 T CB -0.326 68.540 68.868 -0.003 0.000 0.883 457 T HN 0.434 nan 8.240 nan 0.000 0.468 458 W N 2.172 123.404 121.300 -0.112 0.000 2.409 458 W HA 0.017 4.676 4.660 -0.002 0.000 0.299 458 W C 2.369 178.864 176.519 -0.041 0.000 1.203 458 W CA 0.982 58.252 57.345 -0.124 0.000 1.298 458 W CB -0.517 28.772 29.460 -0.285 0.000 1.127 458 W HN 0.273 nan 8.180 nan 0.000 0.528 459 A N 0.875 123.792 122.820 0.161 0.000 1.978 459 A HA -0.265 4.054 4.320 -0.002 0.000 0.220 459 A C 1.583 179.118 177.584 -0.082 0.000 1.170 459 A CA 2.326 54.390 52.037 0.046 0.000 0.636 459 A CB -1.007 18.061 19.000 0.114 0.000 0.810 459 A HN 0.288 nan 8.150 nan 0.000 0.448 460 D N -0.716 119.636 120.400 -0.080 0.000 2.097 460 D HA -0.114 4.525 4.640 -0.002 0.000 0.197 460 D C 1.818 178.022 176.300 -0.160 0.000 0.984 460 D CA 1.180 55.122 54.000 -0.096 0.000 0.826 460 D CB -0.301 40.458 40.800 -0.069 0.000 0.973 460 D HN 0.327 nan 8.370 nan 0.000 0.460 461 L N 0.450 121.528 121.223 -0.243 0.000 2.042 461 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 461 L C 1.776 178.424 176.870 -0.371 0.000 1.076 461 L CA 1.437 56.079 54.840 -0.330 0.000 0.749 461 L CB -0.235 41.529 42.059 -0.490 0.000 0.893 461 L HN 0.118 nan 8.230 nan 0.000 0.432 462 V N -2.639 117.006 119.914 -0.448 0.000 3.342 462 V HA 0.198 4.317 4.120 -0.002 0.000 0.322 462 V C 0.909 176.888 176.094 -0.191 0.000 1.370 462 V CA -0.406 61.683 62.300 -0.352 0.000 1.170 462 V CB -1.244 30.316 31.823 -0.437 0.000 1.101 462 V HN 0.490 nan 8.190 nan 0.000 0.442 463 Q N 2.898 122.604 119.800 -0.156 0.000 2.368 463 Q HA 0.037 4.376 4.340 -0.002 0.000 0.331 463 Q C -1.547 174.406 176.000 -0.078 0.000 1.086 463 Q CA 0.123 55.870 55.803 -0.095 0.000 1.031 463 Q CB 1.020 29.710 28.738 -0.079 0.000 1.125 463 Q HN 0.484 nan 8.270 nan 0.000 0.389 464 P HA 0.143 nan 4.420 nan 0.000 0.276 464 P C -0.635 176.641 177.300 -0.039 0.000 1.585 464 P CA -0.146 62.928 63.100 -0.044 0.000 1.162 464 P CB 0.557 32.237 31.700 -0.034 0.000 1.556 465 D N 1.238 121.610 120.400 -0.045 0.000 2.228 465 D HA -0.129 4.509 4.640 -0.002 0.000 0.203 465 D C 1.399 177.678 176.300 -0.034 0.000 0.988 465 D CA 1.360 55.339 54.000 -0.035 0.000 0.864 465 D CB -0.146 40.639 40.800 -0.026 0.000 0.928 465 D HN 0.256 nan 8.370 nan 0.000 0.469 466 A N 0.240 123.053 122.820 -0.012 0.000 2.500 466 A HA 0.073 4.392 4.320 -0.002 0.000 0.267 466 A C 1.784 179.344 177.584 -0.039 0.000 1.290 466 A CA -0.146 51.884 52.037 -0.011 0.000 0.928 466 A CB 0.309 19.411 19.000 0.170 0.000 1.066 466 A HN -0.084 nan 8.150 nan 0.000 0.516 467 Q N 1.120 120.898 119.800 -0.036 0.000 2.084 467 Q HA -0.184 4.155 4.340 -0.002 0.000 0.202 467 Q C 1.040 177.011 176.000 -0.048 0.000 0.978 467 Q CA 2.312 58.098 55.803 -0.027 0.000 0.844 467 Q CB -0.220 28.506 28.738 -0.020 0.000 0.898 467 Q HN 0.605 nan 8.270 nan 0.000 0.426 468 D N -0.283 120.072 120.400 -0.074 0.000 2.123 468 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 468 D C 1.893 178.122 176.300 -0.117 0.000 0.992 468 D CA 1.300 55.252 54.000 -0.079 0.000 0.833 468 D CB -0.193 40.556 40.800 -0.084 0.000 0.954 468 D HN 0.372 nan 8.370 nan 0.000 0.455 469 I N 0.227 120.663 120.570 -0.223 0.000 2.226 469 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 469 I C 2.335 178.326 176.117 -0.211 0.000 1.100 469 I CA 0.448 61.546 61.300 -0.337 0.000 1.374 469 I CB -0.060 37.557 38.000 -0.639 0.000 1.057 469 I HN -0.017 nan 8.210 nan 0.000 0.413 470 L N 0.612 121.767 121.223 -0.113 0.000 2.141 470 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 470 L C 1.919 178.792 176.870 0.005 0.000 1.094 470 L CA 1.836 56.669 54.840 -0.012 0.000 0.763 470 L CB -0.598 41.491 42.059 0.050 0.000 0.908 470 L HN 0.182 nan 8.230 nan 0.000 0.437 471 D N -1.425 118.967 120.400 -0.014 0.000 2.117 471 D HA -0.146 4.493 4.640 -0.002 0.000 0.198 471 D C 2.055 178.357 176.300 0.004 0.000 0.982 471 D CA 1.757 55.758 54.000 0.001 0.000 0.828 471 D CB -0.244 40.555 40.800 -0.002 0.000 0.967 471 D HN 0.296 nan 8.370 nan 0.000 0.464 472 T N 1.375 115.923 114.554 -0.011 0.000 2.788 472 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 472 T C 1.915 176.624 174.700 0.015 0.000 1.044 472 T CA 0.328 62.434 62.100 0.009 0.000 1.139 472 T CB -0.284 68.592 68.868 0.013 0.000 0.867 472 T HN 0.001 nan 8.240 nan 0.000 0.454 473 L N 1.384 122.592 121.223 -0.025 0.000 2.042 473 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 473 L C 2.282 179.168 176.870 0.027 0.000 1.076 473 L CA 1.805 56.630 54.840 -0.026 0.000 0.749 473 L CB -0.592 41.451 42.059 -0.026 0.000 0.893 473 L HN 0.289 nan 8.230 nan 0.000 0.432 474 E N -0.918 119.294 120.200 0.021 0.000 2.072 474 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 474 E C 1.750 178.386 176.600 0.059 0.000 0.985 474 E CA 1.256 57.663 56.400 0.011 0.000 0.801 474 E CB -0.101 29.597 29.700 -0.004 0.000 0.750 474 E HN 0.548 nan 8.360 nan 0.000 0.452 475 D N 0.498 120.942 120.400 0.074 0.000 2.144 475 D HA -0.102 4.537 4.640 -0.002 0.000 0.200 475 D C 1.527 177.943 176.300 0.192 0.000 0.978 475 D CA 0.693 54.758 54.000 0.108 0.000 0.833 475 D CB -0.283 40.565 40.800 0.081 0.000 0.961 475 D HN 0.104 nan 8.370 nan 0.000 0.470 476 N N 0.910 119.740 118.700 0.218 0.000 2.142 476 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 476 N C 1.778 177.590 175.510 0.503 0.000 1.023 476 N CA 0.466 53.752 53.050 0.393 0.000 0.852 476 N CB -0.266 38.516 38.487 0.492 0.000 0.998 476 N HN 0.071 nan 8.380 nan 0.000 0.424 477 R N 1.772 122.472 120.500 0.334 0.000 2.080 477 R HA -0.032 4.307 4.340 -0.002 0.000 0.236 477 R C 1.266 177.705 176.300 0.231 0.000 1.137 477 R CA 1.409 57.666 56.100 0.261 0.000 0.943 477 R CB -0.974 29.383 30.300 0.094 0.000 0.846 477 R HN 0.206 nan 8.270 nan 0.000 0.431 478 N N -0.122 118.680 118.700 0.170 0.000 2.289 478 N HA -0.170 4.569 4.740 -0.002 0.000 0.184 478 N C 1.377 176.975 175.510 0.146 0.000 1.016 478 N CA 1.162 54.285 53.050 0.123 0.000 0.872 478 N CB -0.498 38.042 38.487 0.088 0.000 0.973 478 N HN 0.313 nan 8.380 nan 0.000 0.433 479 W N 0.813 122.140 121.300 0.044 0.000 2.378 479 W HA -0.144 4.515 4.660 -0.002 0.000 0.313 479 W C 1.808 178.290 176.519 -0.062 0.000 1.197 479 W CA 1.221 58.542 57.345 -0.040 0.000 1.304 479 W CB -0.757 28.634 29.460 -0.114 0.000 1.148 479 W HN 0.017 nan 8.180 nan 0.000 0.494 480 Y N 0.535 120.957 120.300 0.203 0.000 2.181 480 Y HA -0.307 4.242 4.550 -0.001 0.000 0.288 480 Y C 2.665 178.492 175.900 -0.122 0.000 1.146 480 Y CA 2.332 60.441 58.100 0.015 0.000 1.164 480 Y CB -1.236 37.332 38.460 0.180 0.000 0.982 480 Y HN 0.054 nan 8.280 nan 0.000 0.515 481 Q N 0.493 120.352 119.800 0.098 0.000 2.135 481 Q HA -0.175 4.164 4.340 -0.002 0.000 0.204 481 Q C 2.243 178.193 176.000 -0.084 0.000 0.981 481 Q CA 2.202 58.016 55.803 0.019 0.000 0.856 481 Q CB -0.500 28.257 28.738 0.033 0.000 0.902 481 Q HN 0.449 nan 8.270 nan 0.000 0.425 482 S N -1.190 114.400 115.700 -0.184 0.000 2.481 482 S HA -0.052 4.417 4.470 -0.002 0.000 0.231 482 S C 1.541 175.946 174.600 -0.324 0.000 0.996 482 S CA 0.805 58.858 58.200 -0.244 0.000 0.942 482 S CB -0.135 62.895 63.200 -0.282 0.000 0.768 482 S HN 0.317 nan 8.310 nan 0.000 0.520 483 M N 1.060 120.403 119.600 -0.428 0.000 2.618 483 M HA 0.401 4.880 4.480 -0.002 0.000 0.240 483 M C -0.028 176.171 176.300 -0.167 0.000 1.123 483 M CA 0.199 55.266 55.300 -0.387 0.000 1.060 483 M CB -0.930 31.324 32.600 -0.577 0.000 1.535 483 M HN 0.335 nan 8.290 nan 0.000 0.507 484 I N 0.798 121.305 120.570 -0.105 0.000 2.359 484 I HA 0.268 4.437 4.170 -0.002 0.000 0.294 484 I C -1.756 174.334 176.117 -0.045 0.000 0.987 484 I CA -1.776 59.498 61.300 -0.044 0.000 1.225 484 I CB 0.808 38.804 38.000 -0.007 0.000 1.366 484 I HN 0.022 nan 8.210 nan 0.000 0.466 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 485 P CB 0.000 31.689 31.700 -0.019 0.000 0.726