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 1mkd_1_H DATA FIRST_RESID 183 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFPQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQS 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 183 T HA 0.000 nan 4.350 nan 0.000 0.228 183 T C 0.000 174.695 174.700 -0.008 0.000 1.109 183 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 183 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 184 E N 2.780 122.974 120.200 -0.010 0.000 2.004 184 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 184 E C 1.883 178.476 176.600 -0.012 0.000 0.985 184 E CA 2.182 58.576 56.400 -0.011 0.000 0.832 184 E CB -0.175 29.518 29.700 -0.012 0.000 0.787 184 E HN 0.614 nan 8.360 nan 0.000 0.466 185 Q N 0.563 120.354 119.800 -0.014 0.000 2.472 185 Q HA 0.081 4.421 4.340 -0.000 0.000 0.208 185 Q C 1.542 177.533 176.000 -0.015 0.000 0.958 185 Q CA 1.081 56.874 55.803 -0.017 0.000 0.932 185 Q CB -0.274 28.451 28.738 -0.021 0.000 1.007 185 Q HN 0.479 nan 8.270 nan 0.000 0.508 186 E N 0.861 121.053 120.200 -0.012 0.000 2.338 186 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 186 E C 0.765 177.362 176.600 -0.006 0.000 1.007 186 E CA 0.885 57.279 56.400 -0.010 0.000 0.849 186 E CB 0.093 29.788 29.700 -0.009 0.000 0.774 186 E HN 0.476 nan 8.360 nan 0.000 0.506 187 D N -0.177 120.219 120.400 -0.006 0.000 2.183 187 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 187 D C 2.040 178.338 176.300 -0.004 0.000 0.962 187 D CA 0.655 54.654 54.000 -0.003 0.000 0.849 187 D CB 0.178 40.976 40.800 -0.003 0.000 0.978 187 D HN 0.065 nan 8.370 nan 0.000 0.488 188 V N 1.697 121.606 119.914 -0.009 0.000 2.358 188 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 188 V C 2.588 178.676 176.094 -0.010 0.000 1.047 188 V CA 0.964 63.257 62.300 -0.012 0.000 1.035 188 V CB -0.541 31.269 31.823 -0.021 0.000 0.658 188 V HN 0.088 nan 8.190 nan 0.000 0.452 189 L N 1.134 122.350 121.223 -0.010 0.000 1.989 189 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 189 L C 2.488 179.360 176.870 0.002 0.000 1.071 189 L CA 2.441 57.276 54.840 -0.007 0.000 0.749 189 L CB -0.743 41.311 42.059 -0.008 0.000 0.890 189 L HN 0.215 nan 8.230 nan 0.000 0.431 190 A N -0.805 122.019 122.820 0.005 0.000 2.019 190 A HA -0.256 4.063 4.320 -0.000 0.000 0.219 190 A C 2.444 180.036 177.584 0.014 0.000 1.164 190 A CA 1.953 53.998 52.037 0.013 0.000 0.644 190 A CB -0.658 18.351 19.000 0.014 0.000 0.805 190 A HN 0.556 nan 8.150 nan 0.000 0.449 191 K N -0.592 119.814 120.400 0.009 0.000 2.167 191 K HA -0.107 4.213 4.320 -0.000 0.000 0.203 191 K C 1.617 178.225 176.600 0.014 0.000 1.052 191 K CA 1.112 57.405 56.287 0.011 0.000 0.956 191 K CB -0.051 32.453 32.500 0.005 0.000 0.735 191 K HN 0.375 nan 8.250 nan 0.000 0.451 192 E N 1.119 121.326 120.200 0.011 0.000 2.047 192 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 192 E C 2.005 178.619 176.600 0.024 0.000 0.987 192 E CA 0.836 57.246 56.400 0.017 0.000 0.799 192 E CB -0.184 29.522 29.700 0.010 0.000 0.752 192 E HN 0.350 nan 8.360 nan 0.000 0.449 193 L N 1.275 122.510 121.223 0.019 0.000 2.549 193 L HA -0.136 4.204 4.340 -0.000 0.000 0.230 193 L C 1.959 178.846 176.870 0.029 0.000 1.162 193 L CA 0.664 55.517 54.840 0.021 0.000 0.834 193 L CB -0.377 41.695 42.059 0.021 0.000 0.947 193 L HN 0.097 nan 8.230 nan 0.000 0.452 194 E N -0.142 120.076 120.200 0.031 0.000 2.347 194 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 194 E C 0.548 177.176 176.600 0.047 0.000 1.008 194 E CA 0.588 57.010 56.400 0.036 0.000 0.852 194 E CB 0.076 29.794 29.700 0.031 0.000 0.783 194 E HN 0.512 nan 8.360 nan 0.000 0.505 195 D N 0.701 121.130 120.400 0.048 0.000 2.395 195 D HA -0.011 4.628 4.640 -0.000 0.000 0.226 195 D C 1.420 177.763 176.300 0.073 0.000 1.146 195 D CA 0.047 54.083 54.000 0.060 0.000 0.830 195 D CB 0.818 41.651 40.800 0.054 0.000 0.958 195 D HN -0.021 nan 8.370 nan 0.000 0.501 196 V N 1.300 121.258 119.914 0.074 0.000 2.568 196 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 196 V C 1.183 177.397 176.094 0.201 0.000 1.072 196 V CA 1.610 63.966 62.300 0.092 0.000 1.084 196 V CB -0.149 31.701 31.823 0.045 0.000 0.676 196 V HN 0.172 nan 8.190 nan 0.000 0.469 197 N N -0.121 118.692 118.700 0.189 0.000 2.336 197 N HA 0.104 4.844 4.740 -0.000 0.000 0.189 197 N C 0.270 175.867 175.510 0.145 0.000 1.113 197 N CA 0.254 53.417 53.050 0.189 0.000 0.858 197 N CB 0.190 38.762 38.487 0.141 0.000 0.970 197 N HN 0.555 nan 8.380 nan 0.000 0.471 198 K N -0.296 120.189 120.400 0.142 0.000 2.110 198 K HA 0.110 4.430 4.320 -0.000 0.000 0.263 198 K C 0.517 177.242 176.600 0.208 0.000 0.975 198 K CA -0.771 55.609 56.287 0.154 0.000 0.895 198 K CB 1.830 34.397 32.500 0.111 0.000 1.060 198 K HN 0.039 nan 8.250 nan 0.000 0.448 199 W N 2.622 123.924 121.300 0.003 0.000 2.329 199 W HA -0.149 4.511 4.660 -0.000 0.000 0.324 199 W C 1.115 177.623 176.519 -0.018 0.000 1.222 199 W CA 1.870 59.206 57.345 -0.015 0.000 1.270 199 W CB 0.010 29.447 29.460 -0.039 0.000 1.167 199 W HN 0.811 nan 8.180 nan 0.000 0.467 200 G N 1.551 110.389 108.800 0.063 0.000 3.340 200 G HA2 0.079 4.039 3.960 -0.000 0.000 0.240 200 G HA3 0.079 4.039 3.960 -0.000 0.000 0.240 200 G C -0.018 174.837 174.900 -0.075 0.000 1.327 200 G CA -0.485 44.569 45.100 -0.076 0.000 1.170 200 G HN 0.129 nan 8.290 nan 0.000 0.520 201 L N 0.800 121.980 121.223 -0.071 0.000 2.628 201 L HA -0.045 4.295 4.340 -0.000 0.000 0.292 201 L C 0.437 177.276 176.870 -0.051 0.000 1.250 201 L CA 0.041 54.861 54.840 -0.033 0.000 0.892 201 L CB 0.185 42.220 42.059 -0.040 0.000 1.138 201 L HN 0.256 nan 8.230 nan 0.000 0.502 202 H N 5.240 124.290 119.070 -0.034 0.000 3.014 202 H HA 0.073 4.629 4.556 -0.000 0.000 0.266 202 H C 0.905 176.195 175.328 -0.064 0.000 1.455 202 H CA 0.510 56.542 56.048 -0.027 0.000 1.402 202 H CB 0.761 30.525 29.762 0.003 0.000 1.626 202 H HN 0.734 nan 8.280 nan 0.000 0.520 203 V N 5.306 125.184 119.914 -0.061 0.000 2.407 203 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 203 V C 1.443 177.477 176.094 -0.100 0.000 1.055 203 V CA 1.668 63.884 62.300 -0.141 0.000 1.049 203 V CB -0.592 31.053 31.823 -0.298 0.000 0.662 203 V HN 0.483 nan 8.190 nan 0.000 0.455 204 F N 0.497 120.510 119.950 0.105 0.000 2.171 204 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 204 F C 2.600 178.412 175.800 0.020 0.000 1.090 204 F CA 2.082 60.103 58.000 0.035 0.000 1.293 204 F CB -0.601 38.423 39.000 0.040 0.000 1.013 204 F HN 0.072 nan 8.300 nan 0.000 0.486 205 R N 0.649 121.271 120.500 0.203 0.000 2.066 205 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 205 R C 2.260 178.554 176.300 -0.009 0.000 1.131 205 R CA 1.354 57.414 56.100 -0.066 0.000 0.955 205 R CB -0.465 29.667 30.300 -0.281 0.000 0.851 205 R HN 0.233 nan 8.270 nan 0.000 0.432 206 I N 0.775 121.357 120.570 0.021 0.000 2.315 206 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 206 I C 2.433 178.541 176.117 -0.014 0.000 1.125 206 I CA 1.202 62.500 61.300 -0.003 0.000 1.392 206 I CB -0.395 37.601 38.000 -0.006 0.000 1.065 206 I HN 0.317 nan 8.210 nan 0.000 0.424 207 A N 0.599 123.415 122.820 -0.006 0.000 1.902 207 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 207 A C 2.225 179.803 177.584 -0.009 0.000 1.181 207 A CA 1.671 53.700 52.037 -0.014 0.000 0.623 207 A CB -0.456 18.546 19.000 0.003 0.000 0.818 207 A HN 0.448 nan 8.150 nan 0.000 0.443 208 E N -0.078 120.120 120.200 -0.003 0.000 2.016 208 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 208 E C 1.821 178.408 176.600 -0.022 0.000 0.985 208 E CA 1.021 57.412 56.400 -0.015 0.000 0.802 208 E CB -0.340 29.345 29.700 -0.025 0.000 0.762 208 E HN 0.577 nan 8.360 nan 0.000 0.448 209 L N 1.320 122.528 121.223 -0.026 0.000 2.450 209 L HA -0.134 4.206 4.340 -0.000 0.000 0.225 209 L C 2.108 178.965 176.870 -0.023 0.000 1.145 209 L CA 0.950 55.774 54.840 -0.026 0.000 0.801 209 L CB -0.429 41.614 42.059 -0.027 0.000 0.924 209 L HN 0.159 nan 8.230 nan 0.000 0.447 210 S N -1.547 114.140 115.700 -0.023 0.000 2.578 210 S HA 0.284 4.754 4.470 -0.000 0.000 0.231 210 S C 1.254 175.839 174.600 -0.025 0.000 0.994 210 S CA 0.155 58.340 58.200 -0.024 0.000 0.956 210 S CB 0.706 63.890 63.200 -0.027 0.000 0.870 210 S HN 0.425 nan 8.310 nan 0.000 0.494 211 G N 2.251 111.038 108.800 -0.022 0.000 2.295 211 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.287 211 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.287 211 G C 0.187 175.075 174.900 -0.020 0.000 1.055 211 G CA 0.166 45.253 45.100 -0.021 0.000 0.922 211 G HN 1.164 nan 8.290 nan 0.000 0.503 212 N N -1.491 117.197 118.700 -0.020 0.000 2.746 212 N HA -0.184 4.556 4.740 -0.000 0.000 0.250 212 N C 0.665 176.157 175.510 -0.029 0.000 1.055 212 N CA 1.426 54.463 53.050 -0.020 0.000 0.699 212 N CB -0.328 38.152 38.487 -0.011 0.000 0.919 212 N HN 0.640 nan 8.380 nan 0.000 0.548 213 R N -0.232 120.246 120.500 -0.037 0.000 2.688 213 R HA 0.232 4.572 4.340 -0.000 0.000 0.396 213 R C -1.880 174.388 176.300 -0.054 0.000 1.081 213 R CA -0.736 55.337 56.100 -0.044 0.000 1.093 213 R CB 0.713 30.989 30.300 -0.040 0.000 1.338 213 R HN 0.349 nan 8.270 nan 0.000 0.613 214 P HA -0.159 nan 4.420 nan 0.000 0.217 214 P C 1.403 178.650 177.300 -0.089 0.000 1.150 214 P CA 0.619 63.673 63.100 -0.077 0.000 0.832 214 P CB 0.451 32.091 31.700 -0.099 0.000 0.787 215 L N 0.296 121.450 121.223 -0.115 0.000 1.994 215 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 215 L C 2.355 179.184 176.870 -0.069 0.000 1.071 215 L CA 2.380 57.148 54.840 -0.120 0.000 0.745 215 L CB -1.773 40.181 42.059 -0.174 0.000 0.892 215 L HN -0.074 nan 8.230 nan 0.000 0.431 216 T N -0.986 113.533 114.554 -0.060 0.000 2.652 216 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 216 T C 1.966 176.659 174.700 -0.011 0.000 1.039 216 T CA 1.798 63.872 62.100 -0.043 0.000 1.153 216 T CB -0.505 68.331 68.868 -0.054 0.000 0.863 216 T HN 0.199 nan 8.240 nan 0.000 0.428 217 V N 1.396 121.300 119.914 -0.016 0.000 2.255 217 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 217 V C 2.424 178.541 176.094 0.038 0.000 1.051 217 V CA 1.644 63.952 62.300 0.014 0.000 1.018 217 V CB -0.626 31.192 31.823 -0.008 0.000 0.641 217 V HN 0.473 nan 8.190 nan 0.000 0.445 218 I N -1.109 119.459 120.570 -0.003 0.000 2.252 218 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 218 I C 2.590 178.710 176.117 0.005 0.000 1.102 218 I CA 1.256 62.547 61.300 -0.014 0.000 1.385 218 I CB -0.351 37.620 38.000 -0.048 0.000 1.064 218 I HN 0.268 nan 8.210 nan 0.000 0.414 219 M N -0.108 119.504 119.600 0.019 0.000 2.086 219 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 219 M C 2.482 178.831 176.300 0.082 0.000 1.067 219 M CA 1.849 57.188 55.300 0.064 0.000 1.116 219 M CB -1.493 31.105 32.600 -0.002 0.000 1.348 219 M HN 0.375 nan 8.290 nan 0.000 0.407 220 H N 0.256 119.294 119.070 -0.053 0.000 2.319 220 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 220 H C 1.687 177.047 175.328 0.053 0.000 1.092 220 H CA 2.565 58.589 56.048 -0.039 0.000 1.302 220 H CB 0.060 29.791 29.762 -0.052 0.000 1.373 220 H HN 0.439 nan 8.280 nan 0.000 0.497 221 T N -0.585 113.956 114.554 -0.022 0.000 2.833 221 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 221 T C 2.306 176.958 174.700 -0.080 0.000 1.054 221 T CA 1.335 63.396 62.100 -0.065 0.000 1.135 221 T CB -0.425 68.444 68.868 0.002 0.000 0.869 221 T HN 0.305 nan 8.240 nan 0.000 0.466 222 I N -0.520 120.014 120.570 -0.060 0.000 2.406 222 I HA 0.025 4.195 4.170 -0.000 0.000 0.249 222 I C 2.075 178.191 176.117 -0.002 0.000 1.122 222 I CA 0.947 62.149 61.300 -0.163 0.000 1.431 222 I CB -0.316 37.525 38.000 -0.265 0.000 1.087 222 I HN 0.087 nan 8.210 nan 0.000 0.424 223 F N 1.113 120.987 119.950 -0.126 0.000 2.186 223 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 223 F C 2.706 178.449 175.800 -0.096 0.000 1.090 223 F CA 1.242 59.200 58.000 -0.068 0.000 1.307 223 F CB -0.524 38.444 39.000 -0.054 0.000 1.019 223 F HN 0.063 nan 8.300 nan 0.000 0.489 224 Q N 0.125 119.919 119.800 -0.010 0.000 1.993 224 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 224 Q C 2.233 178.224 176.000 -0.015 0.000 0.984 224 Q CA 1.745 57.510 55.803 -0.062 0.000 0.837 224 Q CB -0.859 27.790 28.738 -0.150 0.000 0.902 224 Q HN 0.378 nan 8.270 nan 0.000 0.423 225 E N 1.009 121.199 120.200 -0.017 0.000 2.114 225 E HA -0.194 4.156 4.350 -0.000 0.000 0.199 225 E C 1.498 178.123 176.600 0.041 0.000 1.008 225 E CA 1.499 57.910 56.400 0.018 0.000 0.810 225 E CB -0.017 29.693 29.700 0.016 0.000 0.739 225 E HN 0.182 nan 8.360 nan 0.000 0.456 226 R N -0.315 120.199 120.500 0.023 0.000 2.317 226 R HA 0.058 4.398 4.340 -0.000 0.000 0.208 226 R C 0.111 176.408 176.300 -0.005 0.000 0.914 226 R CA 0.641 56.754 56.100 0.022 0.000 1.060 226 R CB 0.149 30.450 30.300 0.003 0.000 1.015 226 R HN 0.151 nan 8.270 nan 0.000 0.498 227 D N 0.067 120.467 120.400 0.000 0.000 2.837 227 D HA -0.195 4.445 4.640 -0.000 0.000 0.230 227 D C 0.458 176.755 176.300 -0.005 0.000 1.152 227 D CA 0.472 54.472 54.000 0.001 0.000 0.736 227 D CB -0.951 39.842 40.800 -0.011 0.000 1.084 227 D HN 0.262 nan 8.370 nan 0.000 0.429 228 L N -0.518 120.706 121.223 0.002 0.000 2.141 228 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 228 L C 2.575 179.566 176.870 0.200 0.000 1.094 228 L CA 0.653 55.526 54.840 0.056 0.000 0.763 228 L CB -0.303 41.635 42.059 -0.201 0.000 0.908 228 L HN 0.274 nan 8.230 nan 0.000 0.437 229 L N -0.019 121.336 121.223 0.219 0.000 2.012 229 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 229 L C 2.738 179.684 176.870 0.127 0.000 1.073 229 L CA 1.576 56.546 54.840 0.217 0.000 0.748 229 L CB -0.440 41.718 42.059 0.166 0.000 0.891 229 L HN 0.251 nan 8.230 nan 0.000 0.431 230 K N -0.450 119.986 120.400 0.061 0.000 1.984 230 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 230 K C 2.031 178.605 176.600 -0.043 0.000 1.046 230 K CA 1.878 58.173 56.287 0.013 0.000 0.934 230 K CB -0.142 32.354 32.500 -0.007 0.000 0.717 230 K HN 0.163 nan 8.250 nan 0.000 0.438 231 T N 0.408 114.880 114.554 -0.136 0.000 2.760 231 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 231 T C 0.907 175.283 174.700 -0.539 0.000 1.047 231 T CA 1.493 63.363 62.100 -0.383 0.000 1.139 231 T CB -0.191 68.324 68.868 -0.587 0.000 0.855 231 T HN 0.182 nan 8.240 nan 0.000 0.471 232 F N 0.270 120.250 119.950 0.050 0.000 2.698 232 F HA 0.380 4.907 4.527 -0.000 0.000 0.304 232 F C 0.348 176.186 175.800 0.063 0.000 1.108 232 F CA -0.897 57.143 58.000 0.066 0.000 1.263 232 F CB 0.281 39.340 39.000 0.099 0.000 1.013 232 F HN -0.239 nan 8.300 nan 0.000 0.532 233 K N 1.296 121.788 120.400 0.153 0.000 3.451 233 K HA -0.199 4.121 4.320 -0.000 0.000 0.273 233 K C -0.470 176.202 176.600 0.120 0.000 0.944 233 K CA 0.570 56.924 56.287 0.111 0.000 0.734 233 K CB -2.122 30.430 32.500 0.086 0.000 1.437 233 K HN 0.426 nan 8.250 nan 0.000 0.454 234 I N 1.404 122.058 120.570 0.140 0.000 2.312 234 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 234 I C -1.824 174.333 176.117 0.067 0.000 1.031 234 I CA -2.342 59.017 61.300 0.099 0.000 1.293 234 I CB 0.867 38.949 38.000 0.138 0.000 1.403 234 I HN -0.135 nan 8.210 nan 0.000 0.484 235 P HA 0.028 nan 4.420 nan 0.000 0.265 235 P C 1.112 178.430 177.300 0.030 0.000 1.222 235 P CA -0.081 63.038 63.100 0.031 0.000 0.767 235 P CB 0.760 32.470 31.700 0.018 0.000 0.801 236 V N 4.021 123.966 119.914 0.051 0.000 2.317 236 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 236 V C 2.035 178.143 176.094 0.023 0.000 1.065 236 V CA 2.473 64.812 62.300 0.065 0.000 1.049 236 V CB -1.042 30.836 31.823 0.092 0.000 0.651 236 V HN 0.640 nan 8.190 nan 0.000 0.450 237 D N -0.728 119.678 120.400 0.011 0.000 2.144 237 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 237 D C 1.923 178.221 176.300 -0.002 0.000 0.984 237 D CA 1.872 55.870 54.000 -0.004 0.000 0.834 237 D CB -0.513 40.288 40.800 0.001 0.000 0.955 237 D HN 0.449 nan 8.370 nan 0.000 0.465 238 T N 1.549 116.104 114.554 0.000 0.000 2.737 238 T HA -0.073 4.277 4.350 -0.000 0.000 0.265 238 T C 2.051 176.749 174.700 -0.004 0.000 1.038 238 T CA 0.323 62.421 62.100 -0.003 0.000 1.144 238 T CB -0.343 68.513 68.868 -0.021 0.000 0.866 238 T HN 0.131 nan 8.240 nan 0.000 0.434 239 L N 0.262 121.466 121.223 -0.032 0.000 1.989 239 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 239 L C 2.319 179.177 176.870 -0.020 0.000 1.071 239 L CA 1.666 56.466 54.840 -0.067 0.000 0.749 239 L CB -0.358 41.641 42.059 -0.100 0.000 0.890 239 L HN 0.226 nan 8.230 nan 0.000 0.431 240 I N -0.357 120.195 120.570 -0.030 0.000 2.286 240 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 240 I C 2.483 178.586 176.117 -0.024 0.000 1.115 240 I CA 1.541 62.810 61.300 -0.052 0.000 1.392 240 I CB -0.747 37.195 38.000 -0.097 0.000 1.065 240 I HN 0.220 nan 8.210 nan 0.000 0.418 241 T N -0.630 113.926 114.554 0.002 0.000 2.746 241 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 241 T C 1.834 176.554 174.700 0.033 0.000 1.039 241 T CA 1.709 63.819 62.100 0.016 0.000 1.142 241 T CB -0.479 68.408 68.868 0.031 0.000 0.866 241 T HN 0.339 nan 8.240 nan 0.000 0.444 242 Y N 1.712 121.986 120.300 -0.044 0.000 2.133 242 Y HA -0.004 4.546 4.550 -0.000 0.000 0.287 242 Y C 2.060 177.950 175.900 -0.017 0.000 1.134 242 Y CA 0.986 59.066 58.100 -0.032 0.000 1.133 242 Y CB -0.595 37.827 38.460 -0.064 0.000 0.987 242 Y HN 0.088 nan 8.280 nan 0.000 0.502 243 L N -0.671 120.510 121.223 -0.069 0.000 2.043 243 L HA -0.328 4.012 4.340 -0.000 0.000 0.212 243 L C 2.520 179.310 176.870 -0.134 0.000 1.075 243 L CA 1.446 56.214 54.840 -0.119 0.000 0.752 243 L CB -0.634 41.394 42.059 -0.051 0.000 0.891 243 L HN 0.335 nan 8.230 nan 0.000 0.432 244 M N -0.703 118.842 119.600 -0.092 0.000 2.080 244 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 244 M C 2.404 178.674 176.300 -0.050 0.000 1.068 244 M CA 2.100 57.365 55.300 -0.059 0.000 1.109 244 M CB -1.492 31.084 32.600 -0.040 0.000 1.342 244 M HN 0.279 nan 8.290 nan 0.000 0.405 245 T N 1.419 115.923 114.554 -0.082 0.000 2.708 245 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 245 T C 1.863 176.569 174.700 0.010 0.000 1.037 245 T CA 1.265 63.353 62.100 -0.020 0.000 1.146 245 T CB -0.516 68.310 68.868 -0.070 0.000 0.865 245 T HN 0.227 nan 8.240 nan 0.000 0.435 246 L N 1.455 122.520 121.223 -0.263 0.000 1.989 246 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 246 L C 2.504 179.423 176.870 0.082 0.000 1.071 246 L CA 2.079 56.783 54.840 -0.227 0.000 0.749 246 L CB -0.770 41.032 42.059 -0.428 0.000 0.890 246 L HN 0.265 nan 8.230 nan 0.000 0.431 247 E N -0.822 119.419 120.200 0.069 0.000 2.118 247 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 247 E C 1.764 178.473 176.600 0.181 0.000 0.992 247 E CA 1.605 58.095 56.400 0.149 0.000 0.804 247 E CB -0.111 29.599 29.700 0.016 0.000 0.741 247 E HN 0.562 nan 8.360 nan 0.000 0.458 248 D N -0.564 119.902 120.400 0.111 0.000 2.218 248 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 248 D C 1.125 177.433 176.300 0.014 0.000 0.976 248 D CA 1.013 55.042 54.000 0.049 0.000 0.853 248 D CB -0.194 40.603 40.800 -0.005 0.000 0.939 248 D HN 0.393 nan 8.370 nan 0.000 0.481 249 H N -1.640 117.452 119.070 0.038 0.000 2.547 249 H HA 0.092 4.648 4.556 -0.000 0.000 0.266 249 H C -0.341 174.995 175.328 0.014 0.000 0.988 249 H CA 0.095 56.152 56.048 0.015 0.000 1.147 249 H CB -0.223 29.493 29.762 -0.076 0.000 1.365 249 H HN 0.124 nan 8.280 nan 0.000 0.589 250 Y N 0.950 121.337 120.300 0.146 0.000 2.327 250 Y HA 0.116 4.666 4.550 -0.000 0.000 0.336 250 Y C 0.497 176.523 175.900 0.211 0.000 1.035 250 Y CA -0.596 57.576 58.100 0.121 0.000 1.165 250 Y CB 0.327 38.807 38.460 0.033 0.000 1.181 250 Y HN 0.267 nan 8.280 nan 0.000 0.494 251 H N 2.307 121.480 119.070 0.171 0.000 3.004 251 H HA 0.065 4.621 4.556 -0.000 0.000 0.316 251 H C 0.589 175.982 175.328 0.109 0.000 1.014 251 H CA 0.056 56.175 56.048 0.118 0.000 1.454 251 H CB 1.127 30.961 29.762 0.120 0.000 1.472 251 H HN 0.964 nan 8.280 nan 0.000 0.571 252 A N 3.388 126.312 122.820 0.173 0.000 1.970 252 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 252 A C 1.663 179.306 177.584 0.098 0.000 1.170 252 A CA 1.161 53.262 52.037 0.107 0.000 0.645 252 A CB -0.051 18.982 19.000 0.055 0.000 0.816 252 A HN 0.847 nan 8.150 nan 0.000 0.447 253 D N -0.352 120.111 120.400 0.106 0.000 2.323 253 D HA 0.097 4.737 4.640 -0.000 0.000 0.239 253 D C -0.161 176.210 176.300 0.119 0.000 1.129 253 D CA 0.060 54.114 54.000 0.090 0.000 0.865 253 D CB -0.364 40.475 40.800 0.065 0.000 0.913 253 D HN 0.096 nan 8.370 nan 0.000 0.517 254 V N 1.147 121.152 119.914 0.152 0.000 2.347 254 V HA 0.457 4.577 4.120 -0.000 0.000 0.280 254 V C 1.451 177.610 176.094 0.107 0.000 1.021 254 V CA -0.386 62.002 62.300 0.147 0.000 0.847 254 V CB 0.992 32.927 31.823 0.187 0.000 0.990 254 V HN 0.196 nan 8.190 nan 0.000 0.444 255 A N 4.245 127.116 122.820 0.085 0.000 1.883 255 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 255 A C 1.777 179.418 177.584 0.096 0.000 1.186 255 A CA 2.222 54.300 52.037 0.069 0.000 0.624 255 A CB -0.350 18.672 19.000 0.038 0.000 0.822 255 A HN 0.912 nan 8.150 nan 0.000 0.444 256 Y N -1.176 119.073 120.300 -0.085 0.000 2.447 256 Y HA 0.205 4.755 4.550 -0.000 0.000 0.286 256 Y C 0.703 176.422 175.900 -0.302 0.000 1.153 256 Y CA 0.397 58.383 58.100 -0.190 0.000 1.241 256 Y CB 0.183 38.372 38.460 -0.452 0.000 1.284 256 Y HN 0.360 nan 8.280 nan 0.000 0.520 257 H N 2.247 121.296 119.070 -0.034 0.000 3.460 257 H HA 0.181 4.737 4.556 -0.000 0.000 0.238 257 H C -0.816 174.516 175.328 0.006 0.000 1.752 257 H CA 0.124 56.068 56.048 -0.174 0.000 1.503 257 H CB -1.018 28.383 29.762 -0.602 0.000 1.830 257 H HN 0.400 nan 8.280 nan 0.000 0.614 258 N N -0.675 118.074 118.700 0.082 0.000 3.229 258 N HA 0.044 4.784 4.740 -0.000 0.000 0.315 258 N C 0.900 176.277 175.510 -0.221 0.000 1.520 258 N CA -0.991 52.135 53.050 0.126 0.000 0.769 258 N CB 0.372 38.911 38.487 0.086 0.000 1.766 258 N HN 0.148 nan 8.380 nan 0.000 0.618 259 N N 0.134 118.645 118.700 -0.314 0.000 2.348 259 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 259 N C 1.027 176.315 175.510 -0.370 0.000 1.019 259 N CA 1.224 53.922 53.050 -0.587 0.000 0.880 259 N CB -0.386 37.934 38.487 -0.278 0.000 0.965 259 N HN 0.679 nan 8.380 nan 0.000 0.437 260 I N 0.277 120.734 120.570 -0.188 0.000 2.333 260 I HA -0.182 3.988 4.170 -0.000 0.000 0.246 260 I C 2.632 178.700 176.117 -0.080 0.000 1.106 260 I CA 1.094 62.318 61.300 -0.127 0.000 1.411 260 I CB -0.533 37.420 38.000 -0.080 0.000 1.082 260 I HN 0.144 nan 8.210 nan 0.000 0.420 261 H N 1.772 120.719 119.070 -0.205 0.000 2.321 261 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 261 H C 2.183 177.313 175.328 -0.329 0.000 1.087 261 H CA 1.808 57.600 56.048 -0.427 0.000 1.319 261 H CB -0.142 29.247 29.762 -0.622 0.000 1.379 261 H HN 0.251 nan 8.280 nan 0.000 0.501 262 A N 1.183 123.700 122.820 -0.507 0.000 1.873 262 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 262 A C 2.706 180.075 177.584 -0.358 0.000 1.193 262 A CA 2.363 54.105 52.037 -0.490 0.000 0.629 262 A CB -1.594 16.904 19.000 -0.836 0.000 0.826 262 A HN 0.670 nan 8.150 nan 0.000 0.447 263 A N -0.369 122.253 122.820 -0.329 0.000 1.940 263 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 263 A C 1.860 179.312 177.584 -0.220 0.000 1.176 263 A CA 2.339 54.241 52.037 -0.226 0.000 0.631 263 A CB -0.700 18.184 19.000 -0.194 0.000 0.814 263 A HN 0.576 nan 8.150 nan 0.000 0.446 264 D N -0.533 119.703 120.400 -0.273 0.000 2.097 264 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 264 D C 1.811 177.910 176.300 -0.334 0.000 0.984 264 D CA 1.532 55.358 54.000 -0.291 0.000 0.826 264 D CB -0.135 40.480 40.800 -0.307 0.000 0.973 264 D HN 0.148 nan 8.370 nan 0.000 0.460 265 V N -0.048 119.619 119.914 -0.413 0.000 2.407 265 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 265 V C 2.636 178.597 176.094 -0.222 0.000 1.055 265 V CA 1.133 63.212 62.300 -0.367 0.000 1.049 265 V CB -0.337 31.185 31.823 -0.501 0.000 0.662 265 V HN 0.133 nan 8.190 nan 0.000 0.455 266 V N -0.262 119.550 119.914 -0.171 0.000 2.261 266 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 266 V C 2.541 178.621 176.094 -0.023 0.000 1.047 266 V CA 2.312 64.569 62.300 -0.072 0.000 1.015 266 V CB -0.677 31.116 31.823 -0.050 0.000 0.642 266 V HN 0.539 nan 8.190 nan 0.000 0.446 267 Q N -0.019 119.746 119.800 -0.059 0.000 2.084 267 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 267 Q C 2.390 178.412 176.000 0.037 0.000 0.978 267 Q CA 2.240 58.044 55.803 0.001 0.000 0.844 267 Q CB -0.188 28.511 28.738 -0.066 0.000 0.898 267 Q HN 0.665 nan 8.270 nan 0.000 0.426 268 S N -0.088 115.557 115.700 -0.091 0.000 2.383 268 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 268 S C 1.970 176.654 174.600 0.141 0.000 1.026 268 S CA 1.523 59.689 58.200 -0.057 0.000 0.981 268 S CB -0.332 62.716 63.200 -0.254 0.000 0.818 268 S HN 0.448 nan 8.310 nan 0.000 0.472 269 T N 0.778 115.355 114.554 0.039 0.000 2.746 269 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 269 T C 1.714 176.466 174.700 0.087 0.000 1.039 269 T CA 1.736 63.850 62.100 0.023 0.000 1.142 269 T CB -0.437 68.412 68.868 -0.031 0.000 0.866 269 T HN 0.581 nan 8.240 nan 0.000 0.444 270 H N 1.055 120.145 119.070 0.032 0.000 2.319 270 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 270 H C 1.987 177.374 175.328 0.097 0.000 1.092 270 H CA 1.658 57.736 56.048 0.050 0.000 1.302 270 H CB -0.631 29.157 29.762 0.042 0.000 1.373 270 H HN 0.148 nan 8.280 nan 0.000 0.497 271 V N 0.672 120.605 119.914 0.030 0.000 2.307 271 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 271 V C 2.798 178.939 176.094 0.079 0.000 1.045 271 V CA 1.756 64.083 62.300 0.046 0.000 1.024 271 V CB -0.673 31.361 31.823 0.352 0.000 0.651 271 V HN 0.399 nan 8.190 nan 0.000 0.449 272 L N -0.691 120.629 121.223 0.161 0.000 2.079 272 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 272 L C 2.430 179.389 176.870 0.147 0.000 1.081 272 L CA 1.463 56.393 54.840 0.149 0.000 0.752 272 L CB -0.548 41.553 42.059 0.070 0.000 0.896 272 L HN 0.309 nan 8.230 nan 0.000 0.433 273 L N -0.805 120.462 121.223 0.073 0.000 2.127 273 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 273 L C 2.220 179.143 176.870 0.088 0.000 1.089 273 L CA 0.965 55.853 54.840 0.081 0.000 0.757 273 L CB -0.274 41.798 42.059 0.023 0.000 0.899 273 L HN 0.198 nan 8.230 nan 0.000 0.434 274 S N -1.666 114.039 115.700 0.009 0.000 2.593 274 S HA -0.028 4.442 4.470 -0.000 0.000 0.217 274 S C 0.898 175.517 174.600 0.032 0.000 0.966 274 S CA 0.010 58.208 58.200 -0.002 0.000 0.914 274 S CB -0.241 62.906 63.200 -0.089 0.000 0.776 274 S HN 0.368 nan 8.310 nan 0.000 0.523 275 T N 3.170 117.769 114.554 0.074 0.000 2.946 275 T HA 0.073 4.423 4.350 -0.000 0.000 0.311 275 T C -1.655 173.068 174.700 0.038 0.000 1.063 275 T CA -1.334 60.805 62.100 0.064 0.000 1.139 275 T CB 0.633 69.575 68.868 0.123 0.000 0.994 275 T HN -0.002 nan 8.240 nan 0.000 0.547 276 P HA -0.103 nan 4.420 nan 0.000 0.215 276 P C 1.292 178.582 177.300 -0.017 0.000 1.157 276 P CA 1.510 64.605 63.100 -0.007 0.000 0.874 276 P CB -0.063 31.625 31.700 -0.021 0.000 0.790 277 A N -1.159 121.641 122.820 -0.033 0.000 2.131 277 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 277 A C 1.723 179.273 177.584 -0.057 0.000 1.158 277 A CA 1.263 53.264 52.037 -0.059 0.000 0.665 277 A CB -1.344 17.596 19.000 -0.101 0.000 0.795 277 A HN 0.196 nan 8.150 nan 0.000 0.460 278 L N -0.306 120.911 121.223 -0.011 0.000 2.928 278 L HA 0.192 4.532 4.340 -0.000 0.000 0.246 278 L C 0.173 177.045 176.870 0.003 0.000 1.239 278 L CA -0.489 54.352 54.840 0.002 0.000 1.035 278 L CB 0.026 42.182 42.059 0.161 0.000 1.360 278 L HN 0.207 nan 8.230 nan 0.000 0.529 279 E N 1.885 122.078 120.200 -0.013 0.000 2.606 279 E HA 0.085 4.435 4.350 -0.000 0.000 0.248 279 E C 1.150 177.735 176.600 -0.025 0.000 1.005 279 E CA 0.808 57.203 56.400 -0.007 0.000 0.946 279 E CB 0.420 30.110 29.700 -0.016 0.000 0.928 279 E HN 0.351 nan 8.360 nan 0.000 0.494 280 A N 3.166 125.986 122.820 0.001 0.000 2.774 280 A HA -0.242 4.078 4.320 -0.000 0.000 0.290 280 A C 1.224 178.770 177.584 -0.063 0.000 1.484 280 A CA 1.021 53.053 52.037 -0.007 0.000 0.863 280 A CB -2.020 16.973 19.000 -0.012 0.000 0.989 280 A HN 0.453 nan 8.150 nan 0.000 0.554 281 V N -2.115 117.713 119.914 -0.143 0.000 2.535 281 V HA 0.098 4.218 4.120 -0.000 0.000 0.246 281 V C 1.067 176.887 176.094 -0.456 0.000 1.045 281 V CA 1.625 63.704 62.300 -0.368 0.000 1.058 281 V CB -0.375 31.079 31.823 -0.615 0.000 0.689 281 V HN 0.542 nan 8.190 nan 0.000 0.461 282 F N 0.661 120.629 119.950 0.031 0.000 2.425 282 F HA 0.500 5.027 4.527 -0.000 0.000 0.331 282 F C 0.960 176.791 175.800 0.052 0.000 1.085 282 F CA -0.964 57.063 58.000 0.045 0.000 1.028 282 F CB 0.965 39.996 39.000 0.052 0.000 1.177 282 F HN -0.071 nan 8.300 nan 0.000 0.487 283 T N -2.242 112.471 114.554 0.264 0.000 2.788 283 T HA 0.109 4.459 4.350 -0.000 0.000 0.287 283 T C 0.803 175.627 174.700 0.207 0.000 1.007 283 T CA -0.682 61.529 62.100 0.184 0.000 1.005 283 T CB 0.760 69.728 68.868 0.166 0.000 1.012 283 T HN 0.541 nan 8.240 nan 0.000 0.530 284 D N -0.013 120.503 120.400 0.193 0.000 2.178 284 D HA -0.069 4.571 4.640 -0.000 0.000 0.201 284 D C 1.884 178.435 176.300 0.419 0.000 0.980 284 D CA 0.674 54.828 54.000 0.258 0.000 0.842 284 D CB -0.117 40.766 40.800 0.138 0.000 0.948 284 D HN 0.378 nan 8.370 nan 0.000 0.472 285 L N 1.436 122.895 121.223 0.393 0.000 2.093 285 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 285 L C 1.966 178.884 176.870 0.080 0.000 1.085 285 L CA 1.635 56.592 54.840 0.196 0.000 0.755 285 L CB -0.306 41.841 42.059 0.146 0.000 0.904 285 L HN -0.074 nan 8.230 nan 0.000 0.435 286 E N -0.556 119.726 120.200 0.135 0.000 2.106 286 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 286 E C 2.275 178.883 176.600 0.013 0.000 0.984 286 E CA 1.476 57.933 56.400 0.096 0.000 0.806 286 E CB -0.177 29.646 29.700 0.205 0.000 0.750 286 E HN 0.529 nan 8.360 nan 0.000 0.458 287 I N 0.828 121.434 120.570 0.060 0.000 2.226 287 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 287 I C 2.453 178.577 176.117 0.012 0.000 1.100 287 I CA 0.519 61.830 61.300 0.019 0.000 1.374 287 I CB -0.126 37.924 38.000 0.082 0.000 1.057 287 I HN 0.133 nan 8.210 nan 0.000 0.413 288 L N 1.250 122.488 121.223 0.026 0.000 2.017 288 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 288 L C 2.587 179.492 176.870 0.059 0.000 1.073 288 L CA 2.216 57.042 54.840 -0.023 0.000 0.745 288 L CB -0.801 41.143 42.059 -0.190 0.000 0.894 288 L HN 0.190 nan 8.230 nan 0.000 0.432 289 A N -0.375 122.457 122.820 0.021 0.000 1.883 289 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 289 A C 2.473 180.123 177.584 0.110 0.000 1.186 289 A CA 2.177 54.260 52.037 0.077 0.000 0.624 289 A CB -1.341 17.678 19.000 0.032 0.000 0.822 289 A HN 0.615 nan 8.150 nan 0.000 0.444 290 A N -0.142 122.691 122.820 0.022 0.000 1.883 290 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 290 A C 2.155 179.756 177.584 0.029 0.000 1.186 290 A CA 1.660 53.685 52.037 -0.020 0.000 0.624 290 A CB -0.636 18.291 19.000 -0.121 0.000 0.822 290 A HN 0.518 nan 8.150 nan 0.000 0.444 291 I N -2.090 118.522 120.570 0.071 0.000 2.252 291 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 291 I C 2.363 178.603 176.117 0.205 0.000 1.102 291 I CA 1.461 62.833 61.300 0.120 0.000 1.385 291 I CB -0.348 37.722 38.000 0.117 0.000 1.064 291 I HN 0.434 nan 8.210 nan 0.000 0.414 292 F N 1.972 122.009 119.950 0.146 0.000 2.134 292 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 292 F C 2.465 178.329 175.800 0.106 0.000 1.097 292 F CA 1.282 59.397 58.000 0.192 0.000 1.264 292 F CB -0.387 38.772 39.000 0.265 0.000 1.001 292 F HN -0.008 nan 8.300 nan 0.000 0.479 293 A N -0.471 122.369 122.820 0.035 0.000 1.908 293 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 293 A C 2.381 179.919 177.584 -0.075 0.000 1.181 293 A CA 2.101 54.098 52.037 -0.067 0.000 0.627 293 A CB -1.296 17.722 19.000 0.030 0.000 0.818 293 A HN 0.435 nan 8.150 nan 0.000 0.445 294 S N -0.035 115.638 115.700 -0.044 0.000 2.356 294 S HA -0.078 4.392 4.470 -0.000 0.000 0.223 294 S C 2.326 176.940 174.600 0.024 0.000 1.032 294 S CA 1.258 59.428 58.200 -0.050 0.000 1.005 294 S CB -0.559 62.594 63.200 -0.078 0.000 0.867 294 S HN 0.828 nan 8.310 nan 0.000 0.449 295 A N 1.749 124.544 122.820 -0.042 0.000 1.940 295 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 295 A C 2.072 179.634 177.584 -0.037 0.000 1.176 295 A CA 1.674 53.681 52.037 -0.050 0.000 0.631 295 A CB -0.757 18.221 19.000 -0.036 0.000 0.814 295 A HN 0.711 nan 8.150 nan 0.000 0.446 296 I N -3.552 116.903 120.570 -0.191 0.000 3.956 296 I HA 0.076 4.246 4.170 -0.000 0.000 0.333 296 I C 1.893 177.928 176.117 -0.137 0.000 1.302 296 I CA 0.688 61.873 61.300 -0.192 0.000 1.122 296 I CB -0.547 37.191 38.000 -0.436 0.000 1.013 296 I HN 0.496 nan 8.210 nan 0.000 0.405 297 H N 1.188 120.184 119.070 -0.123 0.000 2.496 297 H HA -0.192 4.364 4.556 -0.000 0.000 0.296 297 H C 0.131 175.310 175.328 -0.249 0.000 1.107 297 H CA 1.872 57.862 56.048 -0.097 0.000 1.263 297 H CB -0.124 29.608 29.762 -0.050 0.000 1.369 297 H HN 0.442 nan 8.280 nan 0.000 0.541 298 D N 0.761 120.633 120.400 -0.880 0.000 2.556 298 D HA 0.106 4.746 4.640 -0.000 0.000 0.237 298 D C -0.032 175.758 176.300 -0.851 0.000 1.296 298 D CA -0.274 53.028 54.000 -1.163 0.000 0.807 298 D CB 0.835 41.329 40.800 -0.511 0.000 1.084 298 D HN 0.122 nan 8.370 nan 0.000 0.510 299 V N 1.640 121.049 119.914 -0.841 0.000 2.720 299 V HA -0.085 4.035 4.120 -0.000 0.000 0.307 299 V C 0.736 176.564 176.094 -0.443 0.000 1.071 299 V CA 1.118 62.722 62.300 -1.161 0.000 1.199 299 V CB 0.561 31.920 31.823 -0.774 0.000 0.900 299 V HN 0.407 nan 8.190 nan 0.000 0.494 300 D N 2.874 123.021 120.400 -0.423 0.000 2.945 300 D HA -0.223 4.417 4.640 -0.000 0.000 0.225 300 D C 0.092 176.305 176.300 -0.146 0.000 1.158 300 D CA 1.311 55.242 54.000 -0.113 0.000 0.805 300 D CB -1.432 39.440 40.800 0.119 0.000 1.098 300 D HN 0.909 nan 8.370 nan 0.000 0.426 301 H N 0.056 118.959 119.070 -0.278 0.000 2.848 301 H HA 0.166 4.722 4.556 -0.000 0.000 0.317 301 H C -1.474 173.651 175.328 -0.339 0.000 1.046 301 H CA -0.643 55.347 56.048 -0.096 0.000 1.470 301 H CB 1.298 31.050 29.762 -0.017 0.000 1.483 301 H HN 0.127 nan 8.280 nan 0.000 0.548 302 P HA 0.048 nan 4.420 nan 0.000 0.241 302 P C 0.680 178.132 177.300 0.254 0.000 1.191 302 P CA 1.323 64.517 63.100 0.156 0.000 0.771 302 P CB 0.575 32.345 31.700 0.116 0.000 0.929 303 G N -0.460 108.602 108.800 0.436 0.000 2.175 303 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 303 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 303 G C 0.067 175.061 174.900 0.157 0.000 0.982 303 G CA 0.072 45.321 45.100 0.249 0.000 0.641 303 G HN 0.542 nan 8.290 nan 0.000 0.527 304 V N -1.193 118.797 119.914 0.126 0.000 2.960 304 V HA 0.951 5.071 4.120 -0.000 0.000 0.315 304 V C 0.663 176.797 176.094 0.066 0.000 1.087 304 V CA -0.138 62.128 62.300 -0.057 0.000 0.982 304 V CB 1.530 33.146 31.823 -0.345 0.000 1.039 304 V HN 1.375 nan 8.190 nan 0.000 0.437 305 S N 1.543 117.276 115.700 0.056 0.000 2.624 305 S HA 0.256 4.726 4.470 -0.000 0.000 0.263 305 S C 0.765 175.415 174.600 0.085 0.000 1.287 305 S CA -0.126 58.116 58.200 0.069 0.000 0.990 305 S CB 0.555 63.773 63.200 0.030 0.000 0.950 305 S HN 0.792 nan 8.310 nan 0.000 0.561 306 N N 0.774 119.498 118.700 0.040 0.000 2.120 306 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 306 N C 1.746 177.285 175.510 0.049 0.000 1.024 306 N CA 1.472 54.536 53.050 0.024 0.000 0.852 306 N CB -0.787 37.705 38.487 0.009 0.000 1.003 306 N HN 0.769 nan 8.380 nan 0.000 0.424 307 Q N 0.202 120.034 119.800 0.054 0.000 2.096 307 Q HA -0.074 4.266 4.340 -0.000 0.000 0.204 307 Q C 1.857 177.896 176.000 0.065 0.000 0.982 307 Q CA 1.235 57.064 55.803 0.044 0.000 0.850 307 Q CB -0.589 28.169 28.738 0.033 0.000 0.901 307 Q HN 0.411 nan 8.270 nan 0.000 0.422 308 F N -0.207 119.727 119.950 -0.026 0.000 2.075 308 F HA -0.158 4.369 4.527 -0.000 0.000 0.297 308 F C 1.619 177.410 175.800 -0.015 0.000 1.113 308 F CA 1.402 59.392 58.000 -0.017 0.000 1.218 308 F CB -0.213 38.782 39.000 -0.009 0.000 0.984 308 F HN 0.097 nan 8.300 nan 0.000 0.472 309 L N 0.008 121.335 121.223 0.174 0.000 2.079 309 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 309 L C 2.410 179.248 176.870 -0.055 0.000 1.081 309 L CA 1.415 56.289 54.840 0.057 0.000 0.752 309 L CB -0.683 41.417 42.059 0.067 0.000 0.896 309 L HN 0.258 nan 8.230 nan 0.000 0.433 310 I N -0.396 120.148 120.570 -0.043 0.000 2.193 310 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 310 I C 2.128 178.186 176.117 -0.098 0.000 1.084 310 I CA 0.997 62.266 61.300 -0.052 0.000 1.365 310 I CB -0.385 37.600 38.000 -0.024 0.000 1.064 310 I HN 0.312 nan 8.210 nan 0.000 0.410 311 N N 0.526 119.144 118.700 -0.137 0.000 2.223 311 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 311 N C 1.691 177.060 175.510 -0.235 0.000 1.016 311 N CA 1.907 54.856 53.050 -0.168 0.000 0.863 311 N CB -0.554 37.831 38.487 -0.169 0.000 0.983 311 N HN 0.452 nan 8.380 nan 0.000 0.429 312 T N -1.654 112.685 114.554 -0.358 0.000 3.144 312 T HA 0.092 4.442 4.350 -0.000 0.000 0.249 312 T C 0.206 174.796 174.700 -0.184 0.000 1.089 312 T CA -0.417 61.475 62.100 -0.347 0.000 0.989 312 T CB -0.260 68.255 68.868 -0.589 0.000 0.992 312 T HN 0.051 nan 8.240 nan 0.000 0.540 313 N N 2.187 120.805 118.700 -0.136 0.000 2.725 313 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 313 N C 0.070 175.540 175.510 -0.066 0.000 1.031 313 N CA 1.060 54.060 53.050 -0.083 0.000 0.720 313 N CB -1.921 36.526 38.487 -0.068 0.000 0.930 313 N HN 0.910 nan 8.380 nan 0.000 0.543 314 S N -0.939 114.723 115.700 -0.064 0.000 2.576 314 S HA 0.140 4.610 4.470 -0.000 0.000 0.272 314 S C 1.326 175.906 174.600 -0.034 0.000 1.352 314 S CA -0.455 57.724 58.200 -0.035 0.000 1.021 314 S CB 1.685 64.879 63.200 -0.010 0.000 0.887 314 S HN 0.127 nan 8.310 nan 0.000 0.542 315 E N 0.126 120.306 120.200 -0.032 0.000 2.150 315 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 315 E C 1.715 178.279 176.600 -0.060 0.000 0.985 315 E CA 0.560 56.933 56.400 -0.045 0.000 0.814 315 E CB -0.382 29.294 29.700 -0.040 0.000 0.752 315 E HN 0.626 nan 8.360 nan 0.000 0.466 316 L N 0.650 121.841 121.223 -0.052 0.000 2.056 316 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 316 L C 2.179 179.073 176.870 0.040 0.000 1.078 316 L CA 1.727 56.548 54.840 -0.033 0.000 0.749 316 L CB -0.812 41.200 42.059 -0.078 0.000 0.901 316 L HN 0.017 nan 8.230 nan 0.000 0.433 317 A N -1.215 121.614 122.820 0.016 0.000 1.968 317 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 317 A C 2.323 179.913 177.584 0.009 0.000 1.169 317 A CA 1.507 53.563 52.037 0.032 0.000 0.638 317 A CB -0.715 18.286 19.000 0.001 0.000 0.812 317 A HN 0.444 nan 8.150 nan 0.000 0.446 318 L N -1.249 119.957 121.223 -0.028 0.000 2.056 318 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 318 L C 2.632 179.457 176.870 -0.077 0.000 1.078 318 L CA 2.149 56.962 54.840 -0.045 0.000 0.749 318 L CB -0.220 41.808 42.059 -0.051 0.000 0.901 318 L HN 0.553 nan 8.230 nan 0.000 0.433 319 M N -0.727 118.790 119.600 -0.137 0.000 2.080 319 M HA -0.278 4.202 4.480 -0.000 0.000 0.260 319 M C 1.183 177.260 176.300 -0.372 0.000 1.068 319 M CA 2.016 57.133 55.300 -0.305 0.000 1.109 319 M CB -0.323 31.992 32.600 -0.475 0.000 1.342 319 M HN 0.192 nan 8.290 nan 0.000 0.405 320 Y N 0.951 121.241 120.300 -0.017 0.000 2.532 320 Y HA 0.305 4.855 4.550 -0.000 0.000 0.283 320 Y C 0.248 176.141 175.900 -0.010 0.000 1.181 320 Y CA -0.576 57.518 58.100 -0.010 0.000 1.256 320 Y CB -0.725 37.727 38.460 -0.012 0.000 1.112 320 Y HN 0.367 nan 8.280 nan 0.000 0.521 321 N N 1.305 120.051 118.700 0.077 0.000 2.714 321 N HA -0.248 4.492 4.740 -0.000 0.000 0.252 321 N C -0.620 174.922 175.510 0.054 0.000 1.014 321 N CA 1.358 54.438 53.050 0.049 0.000 0.735 321 N CB -1.083 37.428 38.487 0.041 0.000 0.924 321 N HN 0.507 nan 8.380 nan 0.000 0.540 322 D N -2.477 117.958 120.400 0.057 0.000 3.018 322 D HA -0.170 4.470 4.640 -0.000 0.000 0.224 322 D C -0.685 175.638 176.300 0.039 0.000 1.185 322 D CA 1.475 55.499 54.000 0.039 0.000 0.858 322 D CB -1.492 39.319 40.800 0.018 0.000 1.112 322 D HN 0.488 nan 8.370 nan 0.000 0.415 323 S N -0.213 115.522 115.700 0.059 0.000 2.461 323 S HA 0.398 4.868 4.470 -0.000 0.000 0.322 323 S C 0.463 175.067 174.600 0.007 0.000 1.063 323 S CA -0.436 57.787 58.200 0.038 0.000 1.120 323 S CB 1.834 65.063 63.200 0.049 0.000 0.968 323 S HN 0.174 nan 8.310 nan 0.000 0.467 324 S N 1.262 116.954 115.700 -0.014 0.000 3.614 324 S HA -0.148 4.322 4.470 -0.000 0.000 0.360 324 S C 1.447 175.960 174.600 -0.144 0.000 1.023 324 S CA 0.456 58.623 58.200 -0.056 0.000 1.114 324 S CB -1.821 61.347 63.200 -0.053 0.000 0.907 324 S HN 0.634 nan 8.310 nan 0.000 0.470 325 V N 0.529 120.387 119.914 -0.095 0.000 2.222 325 V HA -0.315 3.805 4.120 -0.000 0.000 0.252 325 V C 2.278 178.210 176.094 -0.269 0.000 1.060 325 V CA 2.692 64.925 62.300 -0.113 0.000 1.027 325 V CB -0.581 31.236 31.823 -0.010 0.000 0.644 325 V HN 0.674 nan 8.190 nan 0.000 0.448 326 L N -0.670 120.396 121.223 -0.263 0.000 1.994 326 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 326 L C 2.683 179.125 176.870 -0.713 0.000 1.071 326 L CA 1.723 56.273 54.840 -0.484 0.000 0.745 326 L CB -0.647 41.174 42.059 -0.397 0.000 0.892 326 L HN 0.315 nan 8.230 nan 0.000 0.431 327 E N 0.076 120.090 120.200 -0.310 0.000 2.097 327 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 327 E C 1.974 178.456 176.600 -0.196 0.000 1.000 327 E CA 1.130 57.474 56.400 -0.093 0.000 0.804 327 E CB -0.295 29.421 29.700 0.027 0.000 0.740 327 E HN 0.353 nan 8.360 nan 0.000 0.454 328 N N -0.264 118.215 118.700 -0.368 0.000 2.120 328 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 328 N C 1.807 177.059 175.510 -0.429 0.000 1.024 328 N CA 1.235 53.987 53.050 -0.495 0.000 0.852 328 N CB -0.279 37.556 38.487 -1.086 0.000 1.003 328 N HN 0.265 nan 8.380 nan 0.000 0.424 329 H N 1.057 119.766 119.070 -0.602 0.000 2.321 329 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 329 H C 1.836 177.075 175.328 -0.149 0.000 1.087 329 H CA 1.848 57.734 56.048 -0.269 0.000 1.319 329 H CB -0.232 29.378 29.762 -0.254 0.000 1.379 329 H HN 0.308 nan 8.280 nan 0.000 0.501 330 H N 0.016 118.972 119.070 -0.190 0.000 2.319 330 H HA -0.135 4.421 4.556 -0.000 0.000 0.297 330 H C 2.706 177.914 175.328 -0.199 0.000 1.097 330 H CA 1.551 57.455 56.048 -0.240 0.000 1.285 330 H CB -0.710 28.964 29.762 -0.147 0.000 1.368 330 H HN 0.349 nan 8.280 nan 0.000 0.495 331 L N 0.160 121.395 121.223 0.020 0.000 2.017 331 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 331 L C 2.917 179.898 176.870 0.184 0.000 1.073 331 L CA 1.088 55.975 54.840 0.079 0.000 0.745 331 L CB -0.561 41.617 42.059 0.197 0.000 0.894 331 L HN 0.241 nan 8.230 nan 0.000 0.432 332 A N -0.358 122.542 122.820 0.133 0.000 1.865 332 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 332 A C 2.315 179.955 177.584 0.094 0.000 1.191 332 A CA 2.171 54.312 52.037 0.173 0.000 0.623 332 A CB -0.986 18.126 19.000 0.186 0.000 0.826 332 A HN 0.205 nan 8.150 nan 0.000 0.444 333 V N -0.091 119.767 119.914 -0.093 0.000 2.295 333 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 333 V C 2.844 178.890 176.094 -0.081 0.000 1.049 333 V CA 2.042 64.257 62.300 -0.142 0.000 1.024 333 V CB -1.576 30.064 31.823 -0.305 0.000 0.648 333 V HN 0.630 nan 8.190 nan 0.000 0.447 334 G N -0.946 107.795 108.800 -0.098 0.000 2.442 334 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 334 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 334 G C 1.445 176.421 174.900 0.126 0.000 1.141 334 G CA 0.813 45.873 45.100 -0.067 0.000 0.763 334 G HN 0.449 nan 8.290 nan 0.000 0.554 335 F N 0.789 120.862 119.950 0.205 0.000 2.234 335 F HA 0.169 4.696 4.527 -0.000 0.000 0.296 335 F C 2.476 178.373 175.800 0.163 0.000 1.089 335 F CA 1.158 59.293 58.000 0.225 0.000 1.343 335 F CB -0.215 38.879 39.000 0.155 0.000 1.040 335 F HN 0.037 nan 8.300 nan 0.000 0.498 336 K N 1.091 121.662 120.400 0.286 0.000 2.063 336 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 336 K C 1.863 178.552 176.600 0.149 0.000 1.048 336 K CA 1.508 57.898 56.287 0.172 0.000 0.928 336 K CB -0.761 31.800 32.500 0.102 0.000 0.713 336 K HN 0.264 nan 8.250 nan 0.000 0.442 337 L N 0.431 121.734 121.223 0.134 0.000 2.261 337 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 337 L C 2.130 179.183 176.870 0.304 0.000 1.114 337 L CA 0.779 55.700 54.840 0.135 0.000 0.777 337 L CB -0.399 41.664 42.059 0.006 0.000 0.910 337 L HN 0.199 nan 8.230 nan 0.000 0.440 338 L N -0.829 120.599 121.223 0.342 0.000 2.201 338 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 338 L C 2.510 179.463 176.870 0.138 0.000 1.105 338 L CA 0.963 55.924 54.840 0.203 0.000 0.775 338 L CB -0.351 41.795 42.059 0.146 0.000 0.913 338 L HN 0.342 nan 8.230 nan 0.000 0.440 339 Q N -0.159 119.724 119.800 0.139 0.000 2.291 339 Q HA -0.087 4.253 4.340 -0.000 0.000 0.205 339 Q C 0.665 176.714 176.000 0.081 0.000 0.970 339 Q CA 0.558 56.418 55.803 0.096 0.000 0.876 339 Q CB 0.070 28.861 28.738 0.089 0.000 0.935 339 Q HN 0.584 nan 8.270 nan 0.000 0.455 340 E N 1.172 121.429 120.200 0.094 0.000 2.973 340 E HA -0.055 4.295 4.350 -0.000 0.000 0.279 340 E C 0.027 176.668 176.600 0.067 0.000 1.473 340 E CA -0.390 56.056 56.400 0.077 0.000 1.251 340 E CB 0.209 29.959 29.700 0.082 0.000 1.063 340 E HN -0.048 nan 8.360 nan 0.000 0.685 341 E N 2.732 122.966 120.200 0.057 0.000 2.603 341 E HA -0.151 4.199 4.350 -0.000 0.000 0.242 341 E C -0.219 176.409 176.600 0.047 0.000 1.083 341 E CA 0.172 56.599 56.400 0.045 0.000 0.950 341 E CB -0.678 29.046 29.700 0.039 0.000 0.952 341 E HN 0.583 nan 8.360 nan 0.000 0.498 342 N N 3.309 122.031 118.700 0.036 0.000 2.693 342 N HA -0.317 4.423 4.740 -0.000 0.000 0.255 342 N C -0.215 175.317 175.510 0.036 0.000 0.975 342 N CA 1.188 54.254 53.050 0.027 0.000 0.792 342 N CB -1.860 36.638 38.487 0.019 0.000 0.931 342 N HN 0.420 nan 8.380 nan 0.000 0.541 343 C N -1.339 118.000 119.300 0.065 0.000 2.673 343 C HA 0.102 4.562 4.460 -0.000 0.000 0.264 343 C C 1.059 176.057 174.990 0.013 0.000 1.304 343 C CA 0.129 59.230 59.018 0.138 0.000 1.727 343 C CB -1.060 26.822 27.740 0.236 0.000 1.932 343 C HN 0.567 nan 8.230 nan 0.000 0.563 344 D N 1.919 122.298 120.400 -0.036 0.000 2.489 344 D HA 0.063 4.703 4.640 -0.000 0.000 0.237 344 D C 1.340 177.507 176.300 -0.222 0.000 1.212 344 D CA -0.125 53.803 54.000 -0.122 0.000 1.058 344 D CB -0.266 40.522 40.800 -0.019 0.000 1.098 344 D HN 0.602 nan 8.370 nan 0.000 0.509 345 I N -1.188 119.090 120.570 -0.487 0.000 2.916 345 I HA -0.067 4.103 4.170 -0.000 0.000 0.267 345 I C 0.524 176.323 176.117 -0.530 0.000 1.263 345 I CA 0.644 61.621 61.300 -0.538 0.000 1.471 345 I CB -0.382 37.165 38.000 -0.755 0.000 1.089 345 I HN 0.056 nan 8.210 nan 0.000 0.468 346 F N 2.020 121.864 119.950 -0.177 0.000 2.727 346 F HA 0.132 4.659 4.527 -0.000 0.000 0.302 346 F C 2.439 178.194 175.800 -0.076 0.000 1.097 346 F CA -0.180 57.727 58.000 -0.155 0.000 1.330 346 F CB -0.628 38.235 39.000 -0.228 0.000 1.084 346 F HN 0.198 nan 8.300 nan 0.000 0.578 347 Q N 0.275 120.112 119.800 0.062 0.000 2.242 347 Q HA -0.256 4.084 4.340 -0.000 0.000 0.211 347 Q C 0.448 176.488 176.000 0.066 0.000 0.992 347 Q CA 2.029 57.864 55.803 0.053 0.000 0.889 347 Q CB -0.580 28.172 28.738 0.023 0.000 0.913 347 Q HN 0.273 nan 8.270 nan 0.000 0.422 348 N N 0.392 119.145 118.700 0.087 0.000 2.321 348 N HA 0.276 5.016 4.740 -0.000 0.000 0.242 348 N C -0.715 174.871 175.510 0.126 0.000 1.141 348 N CA 0.106 53.213 53.050 0.095 0.000 0.864 348 N CB 0.542 39.086 38.487 0.095 0.000 1.100 348 N HN 0.252 nan 8.380 nan 0.000 0.510 349 L N 0.748 122.043 121.223 0.120 0.000 2.343 349 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 349 L C 1.217 178.126 176.870 0.065 0.000 1.056 349 L CA -0.742 54.169 54.840 0.117 0.000 0.804 349 L CB 1.230 43.325 42.059 0.061 0.000 1.203 349 L HN 0.056 nan 8.230 nan 0.000 0.440 350 T N -1.838 112.752 114.554 0.061 0.000 2.855 350 T HA 0.004 4.354 4.350 -0.000 0.000 0.314 350 T C 1.032 175.735 174.700 0.006 0.000 1.077 350 T CA -0.297 61.822 62.100 0.033 0.000 1.095 350 T CB 1.014 69.902 68.868 0.033 0.000 0.987 350 T HN 0.753 nan 8.240 nan 0.000 0.546 351 K N 1.111 121.509 120.400 -0.003 0.000 2.074 351 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 351 K C 2.116 178.695 176.600 -0.036 0.000 1.048 351 K CA 1.702 57.977 56.287 -0.020 0.000 0.926 351 K CB -0.179 32.311 32.500 -0.017 0.000 0.713 351 K HN 0.678 nan 8.250 nan 0.000 0.444 352 K N 0.443 120.827 120.400 -0.026 0.000 2.057 352 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 352 K C 2.314 178.886 176.600 -0.046 0.000 1.049 352 K CA 1.755 58.021 56.287 -0.035 0.000 0.931 352 K CB -0.054 32.433 32.500 -0.021 0.000 0.714 352 K HN 0.265 nan 8.250 nan 0.000 0.440 353 Q N 0.373 120.154 119.800 -0.032 0.000 2.079 353 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 353 Q C 2.132 178.058 176.000 -0.123 0.000 0.974 353 Q CA 1.283 57.058 55.803 -0.047 0.000 0.840 353 Q CB -0.089 28.651 28.738 0.004 0.000 0.898 353 Q HN 0.262 nan 8.270 nan 0.000 0.430 354 R N 0.637 121.063 120.500 -0.123 0.000 2.096 354 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 354 R C 2.282 178.473 176.300 -0.182 0.000 1.127 354 R CA 1.419 57.407 56.100 -0.186 0.000 0.968 354 R CB -0.143 30.086 30.300 -0.119 0.000 0.861 354 R HN 0.359 nan 8.270 nan 0.000 0.440 355 Q N -0.113 119.610 119.800 -0.129 0.000 2.079 355 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 355 Q C 2.238 178.166 176.000 -0.119 0.000 0.974 355 Q CA 1.624 57.354 55.803 -0.122 0.000 0.840 355 Q CB 0.040 28.721 28.738 -0.096 0.000 0.898 355 Q HN 0.229 nan 8.270 nan 0.000 0.430 356 S N 1.215 116.849 115.700 -0.109 0.000 2.356 356 S HA -0.138 4.332 4.470 -0.000 0.000 0.223 356 S C 1.910 176.467 174.600 -0.071 0.000 1.032 356 S CA 0.911 59.057 58.200 -0.090 0.000 1.005 356 S CB -0.292 62.868 63.200 -0.066 0.000 0.867 356 S HN 0.267 nan 8.310 nan 0.000 0.449 357 L N 1.801 122.942 121.223 -0.137 0.000 2.012 357 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 357 L C 2.485 179.312 176.870 -0.072 0.000 1.073 357 L CA 1.675 56.409 54.840 -0.176 0.000 0.748 357 L CB -0.274 41.518 42.059 -0.446 0.000 0.891 357 L HN 0.170 nan 8.230 nan 0.000 0.431 358 R N -0.438 120.001 120.500 -0.102 0.000 2.081 358 R HA -0.210 4.129 4.340 -0.000 0.000 0.235 358 R C 2.451 178.776 176.300 0.041 0.000 1.131 358 R CA 1.716 57.795 56.100 -0.035 0.000 0.960 358 R CB -0.220 29.915 30.300 -0.275 0.000 0.856 358 R HN 0.308 nan 8.270 nan 0.000 0.436 359 K N 0.183 120.582 120.400 -0.002 0.000 2.026 359 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 359 K C 2.170 178.848 176.600 0.130 0.000 1.048 359 K CA 1.885 58.197 56.287 0.041 0.000 0.929 359 K CB -0.073 32.423 32.500 -0.006 0.000 0.713 359 K HN 0.244 nan 8.250 nan 0.000 0.439 360 M N 0.311 120.000 119.600 0.149 0.000 2.086 360 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 360 M C 2.241 178.633 176.300 0.154 0.000 1.067 360 M CA 1.295 56.704 55.300 0.182 0.000 1.116 360 M CB -0.289 32.411 32.600 0.167 0.000 1.348 360 M HN -0.055 nan 8.290 nan 0.000 0.407 361 V N 0.886 120.914 119.914 0.191 0.000 2.287 361 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 361 V C 2.237 178.470 176.094 0.231 0.000 1.053 361 V CA 1.844 64.286 62.300 0.237 0.000 1.027 361 V CB -0.557 31.501 31.823 0.392 0.000 0.646 361 V HN 0.428 nan 8.190 nan 0.000 0.447 362 I N 0.033 120.772 120.570 0.283 0.000 2.179 362 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 362 I C 2.292 178.492 176.117 0.139 0.000 1.088 362 I CA 1.671 63.109 61.300 0.229 0.000 1.357 362 I CB -0.522 37.586 38.000 0.180 0.000 1.051 362 I HN 0.325 nan 8.210 nan 0.000 0.409 363 D N 0.893 121.368 120.400 0.125 0.000 2.144 363 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 363 D C 2.230 178.566 176.300 0.060 0.000 0.984 363 D CA 1.341 55.395 54.000 0.091 0.000 0.834 363 D CB -0.130 40.736 40.800 0.109 0.000 0.955 363 D HN 0.351 nan 8.370 nan 0.000 0.465 364 I N 0.228 120.836 120.570 0.063 0.000 2.193 364 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 364 I C 2.410 178.554 176.117 0.044 0.000 1.084 364 I CA 0.561 61.880 61.300 0.032 0.000 1.365 364 I CB -0.204 37.808 38.000 0.021 0.000 1.064 364 I HN -0.129 nan 8.210 nan 0.000 0.410 365 V N 1.192 121.149 119.914 0.072 0.000 2.407 365 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 365 V C 2.348 178.501 176.094 0.098 0.000 1.055 365 V CA 1.591 63.950 62.300 0.098 0.000 1.049 365 V CB -0.544 31.342 31.823 0.104 0.000 0.662 365 V HN 0.389 nan 8.190 nan 0.000 0.455 366 L N 0.068 121.336 121.223 0.075 0.000 2.362 366 L HA -0.079 4.261 4.340 -0.000 0.000 0.219 366 L C 2.401 179.292 176.870 0.036 0.000 1.134 366 L CA 1.106 55.977 54.840 0.051 0.000 0.807 366 L CB -0.544 41.538 42.059 0.040 0.000 0.927 366 L HN 0.379 nan 8.230 nan 0.000 0.447 367 A N -0.557 122.278 122.820 0.024 0.000 2.208 367 A HA -0.059 4.261 4.320 -0.000 0.000 0.209 367 A C 2.140 179.709 177.584 -0.024 0.000 1.161 367 A CA 1.113 53.134 52.037 -0.027 0.000 0.782 367 A CB -0.542 18.426 19.000 -0.052 0.000 0.816 367 A HN 0.455 nan 8.150 nan 0.000 0.477 368 T N -2.377 112.224 114.554 0.078 0.000 3.148 368 T HA 0.017 4.367 4.350 -0.000 0.000 0.253 368 T C 0.453 175.274 174.700 0.202 0.000 1.134 368 T CA 0.357 62.567 62.100 0.184 0.000 1.051 368 T CB -0.400 68.609 68.868 0.235 0.000 0.959 368 T HN 0.289 nan 8.240 nan 0.000 0.525 369 D N 1.255 121.730 120.400 0.124 0.000 2.401 369 D HA 0.066 4.706 4.640 -0.000 0.000 0.254 369 D C 1.197 177.572 176.300 0.125 0.000 1.192 369 D CA -0.398 53.672 54.000 0.116 0.000 0.885 369 D CB 0.708 41.545 40.800 0.063 0.000 1.147 369 D HN -0.068 nan 8.370 nan 0.000 0.478 370 M N 2.585 122.288 119.600 0.171 0.000 2.358 370 M HA -0.152 4.328 4.480 -0.000 0.000 0.264 370 M C 1.862 178.261 176.300 0.165 0.000 1.064 370 M CA 0.872 56.294 55.300 0.203 0.000 1.093 370 M CB -1.096 31.621 32.600 0.194 0.000 1.401 370 M HN 0.538 nan 8.290 nan 0.000 0.440 371 S N -0.743 115.023 115.700 0.110 0.000 2.603 371 S HA -0.035 4.435 4.470 -0.000 0.000 0.229 371 S C 1.382 176.024 174.600 0.070 0.000 0.972 371 S CA 0.495 58.747 58.200 0.086 0.000 0.935 371 S CB -0.246 62.989 63.200 0.057 0.000 0.769 371 S HN 0.509 nan 8.310 nan 0.000 0.536 372 K N -0.290 120.145 120.400 0.058 0.000 2.358 372 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 372 K C 1.257 177.842 176.600 -0.026 0.000 1.030 372 K CA 0.124 56.413 56.287 0.004 0.000 1.097 372 K CB -0.017 32.467 32.500 -0.027 0.000 0.862 372 K HN 0.461 nan 8.250 nan 0.000 0.534 373 H N 1.931 120.975 119.070 -0.044 0.000 2.289 373 H HA -0.101 4.455 4.556 -0.000 0.000 0.296 373 H C 1.977 177.308 175.328 0.004 0.000 1.091 373 H CA 1.959 57.991 56.048 -0.027 0.000 1.274 373 H CB 0.178 30.025 29.762 0.141 0.000 1.364 373 H HN -0.059 nan 8.280 nan 0.000 0.490 374 M N 0.577 120.117 119.600 -0.100 0.000 2.082 374 M HA -0.198 4.282 4.480 -0.000 0.000 0.258 374 M C 1.904 178.122 176.300 -0.136 0.000 1.069 374 M CA 1.398 56.620 55.300 -0.130 0.000 1.102 374 M CB -1.003 31.600 32.600 0.005 0.000 1.336 374 M HN 0.457 nan 8.290 nan 0.000 0.404 375 N N 0.369 119.014 118.700 -0.091 0.000 2.142 375 N HA -0.084 4.656 4.740 -0.000 0.000 0.186 375 N C 2.014 177.463 175.510 -0.102 0.000 1.023 375 N CA 1.015 54.021 53.050 -0.075 0.000 0.852 375 N CB -0.437 38.022 38.487 -0.048 0.000 0.998 375 N HN 0.353 nan 8.380 nan 0.000 0.424 376 L N 0.656 121.793 121.223 -0.144 0.000 2.012 376 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 376 L C 2.324 179.111 176.870 -0.137 0.000 1.073 376 L CA 0.927 55.677 54.840 -0.150 0.000 0.748 376 L CB -0.264 41.657 42.059 -0.229 0.000 0.891 376 L HN 0.132 nan 8.230 nan 0.000 0.431 377 L N -0.195 120.898 121.223 -0.217 0.000 2.046 377 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 377 L C 2.571 179.385 176.870 -0.094 0.000 1.077 377 L CA 2.026 56.762 54.840 -0.173 0.000 0.747 377 L CB -0.779 41.094 42.059 -0.310 0.000 0.896 377 L HN 0.180 nan 8.230 nan 0.000 0.432 378 A N -0.667 122.098 122.820 -0.093 0.000 1.883 378 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 378 A C 2.005 179.565 177.584 -0.040 0.000 1.186 378 A CA 1.968 53.974 52.037 -0.052 0.000 0.624 378 A CB -0.886 18.087 19.000 -0.045 0.000 0.822 378 A HN 0.541 nan 8.150 nan 0.000 0.444 379 D N -0.585 119.789 120.400 -0.044 0.000 2.178 379 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 379 D C 1.798 178.081 176.300 -0.027 0.000 0.974 379 D CA 1.055 55.035 54.000 -0.033 0.000 0.841 379 D CB -0.309 40.470 40.800 -0.034 0.000 0.953 379 D HN 0.354 nan 8.370 nan 0.000 0.478 380 L N 1.165 122.373 121.223 -0.026 0.000 2.056 380 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 380 L C 1.971 178.830 176.870 -0.019 0.000 1.078 380 L CA 1.675 56.509 54.840 -0.010 0.000 0.749 380 L CB -0.181 41.887 42.059 0.015 0.000 0.901 380 L HN -0.179 nan 8.230 nan 0.000 0.433 381 K N -1.313 119.075 120.400 -0.020 0.000 2.057 381 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 381 K C 1.870 178.457 176.600 -0.023 0.000 1.049 381 K CA 1.863 58.139 56.287 -0.018 0.000 0.931 381 K CB -0.395 32.098 32.500 -0.011 0.000 0.714 381 K HN 0.342 nan 8.250 nan 0.000 0.440 382 T N 1.467 116.008 114.554 -0.023 0.000 2.803 382 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 382 T C 1.655 176.338 174.700 -0.028 0.000 1.052 382 T CA 1.339 63.425 62.100 -0.023 0.000 1.136 382 T CB -0.062 68.793 68.868 -0.020 0.000 0.864 382 T HN 0.266 nan 8.240 nan 0.000 0.467 383 M N 0.529 120.110 119.600 -0.032 0.000 2.388 383 M HA 0.032 4.512 4.480 -0.000 0.000 0.265 383 M C 1.869 178.137 176.300 -0.054 0.000 1.088 383 M CA 0.822 56.098 55.300 -0.040 0.000 1.134 383 M CB 0.033 32.610 32.600 -0.039 0.000 1.384 383 M HN 0.039 nan 8.290 nan 0.000 0.447 384 V N 0.908 120.789 119.914 -0.054 0.000 2.427 384 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 384 V C 0.836 176.895 176.094 -0.058 0.000 1.051 384 V CA 1.305 63.565 62.300 -0.067 0.000 1.048 384 V CB -0.778 31.009 31.823 -0.060 0.000 0.666 384 V HN 0.500 nan 8.190 nan 0.000 0.456 385 E N -0.082 120.092 120.200 -0.045 0.000 2.342 385 E HA 0.311 4.661 4.350 -0.000 0.000 0.257 385 E C 1.072 177.648 176.600 -0.041 0.000 1.150 385 E CA 0.662 57.038 56.400 -0.040 0.000 0.926 385 E CB 0.312 29.994 29.700 -0.030 0.000 1.074 385 E HN 0.391 nan 8.360 nan 0.000 0.449 386 T N -1.619 112.912 114.554 -0.038 0.000 4.386 386 T HA -0.297 4.053 4.350 -0.000 0.000 0.320 386 T C 0.074 174.747 174.700 -0.044 0.000 0.916 386 T CA 1.473 63.551 62.100 -0.037 0.000 2.028 386 T CB -1.425 67.425 68.868 -0.031 0.000 1.935 386 T HN 0.508 nan 8.240 nan 0.000 0.894 387 K N 1.552 121.920 120.400 -0.053 0.000 2.349 387 K HA 0.229 4.549 4.320 -0.000 0.000 0.288 387 K C -0.113 176.451 176.600 -0.060 0.000 1.058 387 K CA -0.278 55.971 56.287 -0.064 0.000 0.953 387 K CB 0.371 32.825 32.500 -0.076 0.000 0.997 387 K HN 0.529 nan 8.250 nan 0.000 0.477 388 K N 3.602 123.966 120.400 -0.061 0.000 2.263 388 K HA 0.279 4.599 4.320 -0.000 0.000 0.272 388 K C -0.841 175.722 176.600 -0.062 0.000 1.033 388 K CA -0.703 55.551 56.287 -0.056 0.000 0.884 388 K CB 1.713 34.183 32.500 -0.050 0.000 1.107 388 K HN 0.252 nan 8.250 nan 0.000 0.460 389 V N 2.001 121.881 119.914 -0.057 0.000 2.628 389 V HA 0.272 4.391 4.120 -0.000 0.000 0.306 389 V C 0.455 176.521 176.094 -0.047 0.000 1.045 389 V CA -0.976 61.290 62.300 -0.057 0.000 0.905 389 V CB 1.911 33.701 31.823 -0.055 0.000 0.997 389 V HN 0.896 nan 8.190 nan 0.000 0.436 390 T N 0.116 114.642 114.554 -0.047 0.000 2.868 390 T HA 0.179 4.529 4.350 -0.000 0.000 0.292 390 T C 1.503 176.184 174.700 -0.033 0.000 1.028 390 T CA 0.191 62.268 62.100 -0.039 0.000 1.059 390 T CB 1.178 70.022 68.868 -0.039 0.000 0.991 390 T HN 0.923 nan 8.240 nan 0.000 0.531 391 S N 1.902 117.586 115.700 -0.027 0.000 2.381 391 S HA -0.270 4.200 4.470 -0.000 0.000 0.230 391 S C 2.259 176.846 174.600 -0.021 0.000 1.052 391 S CA 1.802 59.988 58.200 -0.023 0.000 1.068 391 S CB -1.648 61.541 63.200 -0.019 0.000 0.918 391 S HN 1.082 nan 8.310 nan 0.000 0.448 392 S N 1.431 117.118 115.700 -0.022 0.000 2.370 392 S HA 0.221 4.691 4.470 -0.000 0.000 0.226 392 S C 1.845 176.433 174.600 -0.021 0.000 1.033 392 S CA 1.290 59.478 58.200 -0.020 0.000 1.011 392 S CB -1.077 62.110 63.200 -0.021 0.000 0.852 392 S HN 1.602 nan 8.310 nan 0.000 0.457 393 G N -0.398 108.385 108.800 -0.027 0.000 2.613 393 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.199 393 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.199 393 G C -0.093 174.783 174.900 -0.041 0.000 0.991 393 G CA -0.191 44.892 45.100 -0.028 0.000 0.756 393 G HN 0.551 nan 8.290 nan 0.000 0.515 394 V N 2.707 122.593 119.914 -0.046 0.000 2.686 394 V HA 0.438 4.558 4.120 -0.000 0.000 0.295 394 V C 1.350 177.399 176.094 -0.076 0.000 1.055 394 V CA -0.344 61.920 62.300 -0.061 0.000 1.050 394 V CB 1.444 33.232 31.823 -0.057 0.000 0.984 394 V HN 0.318 nan 8.190 nan 0.000 0.482 395 L N 4.487 125.651 121.223 -0.099 0.000 2.464 395 L HA 0.320 4.660 4.340 -0.000 0.000 0.264 395 L C -0.260 176.539 176.870 -0.118 0.000 1.199 395 L CA -0.134 54.638 54.840 -0.113 0.000 0.818 395 L CB 0.453 42.427 42.059 -0.141 0.000 1.102 395 L HN 0.454 nan 8.230 nan 0.000 0.473 396 L N 4.144 125.303 121.223 -0.106 0.000 2.353 396 L HA 0.415 4.755 4.340 -0.000 0.000 0.270 396 L C -0.824 175.985 176.870 -0.100 0.000 1.003 396 L CA -0.111 54.670 54.840 -0.098 0.000 0.862 396 L CB 1.050 43.066 42.059 -0.071 0.000 1.221 396 L HN 0.413 nan 8.230 nan 0.000 0.430 397 L N 3.772 124.919 121.223 -0.127 0.000 2.301 397 L HA 0.266 4.606 4.340 -0.000 0.000 0.278 397 L C 0.871 177.693 176.870 -0.080 0.000 1.022 397 L CA -0.499 54.274 54.840 -0.112 0.000 0.854 397 L CB 1.131 43.091 42.059 -0.165 0.000 1.226 397 L HN 0.618 nan 8.230 nan 0.000 0.429 398 D N 2.491 122.863 120.400 -0.047 0.000 2.087 398 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 398 D C 0.421 176.725 176.300 0.005 0.000 0.980 398 D CA 0.803 54.789 54.000 -0.023 0.000 0.849 398 D CB -0.142 40.649 40.800 -0.016 0.000 1.001 398 D HN 0.531 nan 8.370 nan 0.000 0.452 399 N N -0.265 118.447 118.700 0.020 0.000 2.413 399 N HA -0.076 4.664 4.740 -0.000 0.000 0.266 399 N C 0.915 176.484 175.510 0.099 0.000 1.238 399 N CA -0.601 52.488 53.050 0.064 0.000 0.972 399 N CB 0.976 39.501 38.487 0.065 0.000 1.210 399 N HN 0.164 nan 8.380 nan 0.000 0.547 400 Y N 0.990 121.304 120.300 0.025 0.000 2.133 400 Y HA -0.204 4.346 4.550 -0.000 0.000 0.287 400 Y C 2.788 178.717 175.900 0.050 0.000 1.134 400 Y CA 2.825 60.952 58.100 0.044 0.000 1.133 400 Y CB -0.727 37.755 38.460 0.036 0.000 0.987 400 Y HN 0.697 nan 8.280 nan 0.000 0.502 401 S N -0.503 115.197 115.700 -0.001 0.000 2.440 401 S HA -0.225 4.245 4.470 -0.000 0.000 0.240 401 S C 1.558 176.083 174.600 -0.125 0.000 1.014 401 S CA 1.855 59.988 58.200 -0.112 0.000 0.980 401 S CB -0.608 62.617 63.200 0.042 0.000 0.775 401 S HN 0.609 nan 8.310 nan 0.000 0.499 402 D N 1.078 121.433 120.400 -0.075 0.000 2.149 402 D HA 0.139 4.779 4.640 -0.000 0.000 0.206 402 D C 2.449 178.726 176.300 -0.038 0.000 0.967 402 D CA 0.795 54.766 54.000 -0.048 0.000 0.848 402 D CB -0.129 40.652 40.800 -0.031 0.000 0.998 402 D HN 0.400 nan 8.370 nan 0.000 0.474 403 R N 0.007 120.484 120.500 -0.038 0.000 2.075 403 R HA -0.026 4.314 4.340 -0.000 0.000 0.232 403 R C 2.132 178.468 176.300 0.061 0.000 1.126 403 R CA 0.537 56.699 56.100 0.103 0.000 0.963 403 R CB -0.276 30.117 30.300 0.155 0.000 0.858 403 R HN 0.170 nan 8.270 nan 0.000 0.435 404 I N 1.344 121.756 120.570 -0.263 0.000 2.493 404 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 404 I C 2.297 178.326 176.117 -0.147 0.000 1.160 404 I CA 1.395 62.501 61.300 -0.322 0.000 1.445 404 I CB -0.151 37.377 38.000 -0.786 0.000 1.086 404 I HN 0.134 nan 8.210 nan 0.000 0.433 405 Q N -0.559 119.177 119.800 -0.106 0.000 2.123 405 Q HA -0.125 4.215 4.340 -0.000 0.000 0.199 405 Q C 2.174 178.193 176.000 0.031 0.000 0.966 405 Q CA 1.688 57.467 55.803 -0.041 0.000 0.845 405 Q CB 0.119 28.835 28.738 -0.036 0.000 0.907 405 Q HN 0.430 nan 8.270 nan 0.000 0.439 406 V N 0.823 120.794 119.914 0.095 0.000 2.379 406 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 406 V C 2.213 178.421 176.094 0.190 0.000 1.044 406 V CA 1.304 63.737 62.300 0.222 0.000 1.036 406 V CB -0.424 31.595 31.823 0.326 0.000 0.664 406 V HN 0.390 nan 8.190 nan 0.000 0.453 407 L N -0.633 120.620 121.223 0.050 0.000 2.083 407 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 407 L C 2.663 179.490 176.870 -0.072 0.000 1.083 407 L CA 1.558 56.333 54.840 -0.108 0.000 0.752 407 L CB -0.537 41.402 42.059 -0.199 0.000 0.899 407 L HN 0.382 nan 8.230 nan 0.000 0.433 408 Q N -0.178 119.599 119.800 -0.040 0.000 1.993 408 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 408 Q C 2.095 178.075 176.000 -0.033 0.000 0.984 408 Q CA 1.550 57.330 55.803 -0.040 0.000 0.837 408 Q CB -0.090 28.623 28.738 -0.042 0.000 0.902 408 Q HN 0.482 nan 8.270 nan 0.000 0.423 409 N N 0.310 119.010 118.700 -0.000 0.000 2.205 409 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 409 N C 1.720 177.120 175.510 -0.184 0.000 1.015 409 N CA 1.063 54.119 53.050 0.009 0.000 0.862 409 N CB -0.142 38.419 38.487 0.124 0.000 0.986 409 N HN 0.305 nan 8.380 nan 0.000 0.429 410 M N 0.731 120.187 119.600 -0.240 0.000 2.067 410 M HA -0.127 4.353 4.480 -0.000 0.000 0.260 410 M C 1.809 177.866 176.300 -0.406 0.000 1.069 410 M CA 1.411 56.370 55.300 -0.569 0.000 1.117 410 M CB 0.018 32.437 32.600 -0.302 0.000 1.334 410 M HN -0.147 nan 8.290 nan 0.000 0.407 411 V N -0.149 119.631 119.914 -0.223 0.000 2.626 411 V HA -0.261 3.859 4.120 -0.000 0.000 0.252 411 V C 2.296 178.296 176.094 -0.158 0.000 1.067 411 V CA 2.125 64.313 62.300 -0.187 0.000 1.081 411 V CB -1.311 30.430 31.823 -0.138 0.000 0.686 411 V HN 0.603 nan 8.190 nan 0.000 0.468 412 H N -0.493 118.444 119.070 -0.221 0.000 2.357 412 H HA -0.152 4.404 4.556 -0.000 0.000 0.301 412 H C 2.241 177.441 175.328 -0.213 0.000 1.082 412 H CA 2.137 58.089 56.048 -0.159 0.000 1.342 412 H CB -0.504 29.197 29.762 -0.102 0.000 1.389 412 H HN 0.398 nan 8.280 nan 0.000 0.511 413 C N 0.282 119.315 119.300 -0.444 0.000 2.446 413 C HA 0.023 4.483 4.460 -0.000 0.000 0.277 413 C C 3.092 177.972 174.990 -0.185 0.000 1.275 413 C CA 0.976 59.579 59.018 -0.692 0.000 1.727 413 C CB -1.280 25.590 27.740 -1.450 0.000 2.010 413 C HN 0.775 nan 8.230 nan 0.000 0.486 414 A N 0.308 123.020 122.820 -0.179 0.000 1.902 414 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 414 A C 1.857 179.367 177.584 -0.123 0.000 1.181 414 A CA 2.280 54.283 52.037 -0.058 0.000 0.623 414 A CB -0.697 18.220 19.000 -0.138 0.000 0.818 414 A HN 0.558 nan 8.150 nan 0.000 0.443 415 D N -0.551 119.741 120.400 -0.181 0.000 2.219 415 D HA -0.041 4.599 4.640 -0.000 0.000 0.205 415 D C 0.930 177.235 176.300 0.009 0.000 0.970 415 D CA 0.802 54.728 54.000 -0.122 0.000 0.851 415 D CB -0.089 40.641 40.800 -0.116 0.000 0.943 415 D HN 0.384 nan 8.370 nan 0.000 0.488 416 L N 0.375 121.576 121.223 -0.037 0.000 3.108 416 L HA 0.234 4.574 4.340 -0.000 0.000 0.251 416 L C 1.166 178.151 176.870 0.192 0.000 1.315 416 L CA -0.124 54.748 54.840 0.052 0.000 1.048 416 L CB 0.459 42.456 42.059 -0.104 0.000 1.432 416 L HN -0.012 nan 8.230 nan 0.000 0.543 417 S N -3.226 112.550 115.700 0.125 0.000 2.535 417 S HA 0.014 4.484 4.470 -0.000 0.000 0.214 417 S C 1.174 175.686 174.600 -0.146 0.000 0.980 417 S CA -0.155 58.113 58.200 0.113 0.000 0.907 417 S CB -0.192 63.103 63.200 0.158 0.000 0.790 417 S HN 0.517 nan 8.310 nan 0.000 0.510 418 N N 3.110 121.701 118.700 -0.183 0.000 2.036 418 N HA -0.079 4.661 4.740 -0.000 0.000 0.195 418 N C -1.318 173.931 175.510 -0.434 0.000 1.037 418 N CA 1.644 54.567 53.050 -0.211 0.000 0.855 418 N CB -1.030 37.408 38.487 -0.083 0.000 1.033 418 N HN 0.407 nan 8.380 nan 0.000 0.423 419 P HA -0.096 nan 4.420 nan 0.000 0.228 419 P C 0.974 177.893 177.300 -0.635 0.000 1.151 419 P CA 1.232 63.552 63.100 -1.300 0.000 0.770 419 P CB -0.085 31.196 31.700 -0.697 0.000 0.786 420 T N -5.537 108.762 114.554 -0.425 0.000 3.086 420 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 420 T C 0.854 175.547 174.700 -0.011 0.000 1.074 420 T CA -0.110 61.812 62.100 -0.296 0.000 0.988 420 T CB -0.162 68.346 68.868 -0.600 0.000 0.988 420 T HN -0.144 nan 8.240 nan 0.000 0.530 421 K N 1.951 122.314 120.400 -0.062 0.000 2.127 421 K HA 0.451 4.771 4.320 -0.000 0.000 0.240 421 K C -2.787 173.840 176.600 0.045 0.000 1.024 421 K CA -2.651 53.623 56.287 -0.023 0.000 0.918 421 K CB 0.027 32.459 32.500 -0.113 0.000 1.108 421 K HN 0.023 nan 8.250 nan 0.000 0.485 422 P HA -0.058 nan 4.420 nan 0.000 0.264 422 P C 0.909 178.230 177.300 0.035 0.000 1.183 422 P CA -0.002 63.115 63.100 0.028 0.000 0.763 422 P CB 0.390 32.093 31.700 0.006 0.000 0.807 423 L N 3.898 125.112 121.223 -0.015 0.000 2.064 423 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 423 L C 2.257 179.039 176.870 -0.146 0.000 1.077 423 L CA 1.979 56.757 54.840 -0.103 0.000 0.766 423 L CB -1.020 40.819 42.059 -0.367 0.000 0.890 423 L HN 0.474 nan 8.230 nan 0.000 0.435 424 Q N -0.958 118.761 119.800 -0.135 0.000 2.135 424 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 424 Q C 2.246 178.190 176.000 -0.094 0.000 0.981 424 Q CA 2.095 57.820 55.803 -0.129 0.000 0.856 424 Q CB -0.118 28.574 28.738 -0.076 0.000 0.902 424 Q HN 0.634 nan 8.270 nan 0.000 0.425 425 L N -0.567 120.638 121.223 -0.031 0.000 2.023 425 L HA -0.179 4.161 4.340 -0.000 0.000 0.205 425 L C 2.510 179.507 176.870 0.211 0.000 1.073 425 L CA 1.126 55.983 54.840 0.027 0.000 0.745 425 L CB -0.845 41.243 42.059 0.048 0.000 0.900 425 L HN 0.301 nan 8.230 nan 0.000 0.435 426 Y N 1.726 122.118 120.300 0.154 0.000 2.069 426 Y HA -0.322 4.228 4.550 -0.000 0.000 0.278 426 Y C 2.715 178.755 175.900 0.234 0.000 1.175 426 Y CA 1.630 59.891 58.100 0.268 0.000 1.134 426 Y CB -0.586 37.981 38.460 0.179 0.000 0.965 426 Y HN 0.068 nan 8.280 nan 0.000 0.498 427 R N -0.171 120.347 120.500 0.029 0.000 2.105 427 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 427 R C 2.303 178.575 176.300 -0.048 0.000 1.135 427 R CA 1.796 57.846 56.100 -0.083 0.000 0.967 427 R CB -0.404 29.765 30.300 -0.217 0.000 0.861 427 R HN 0.550 nan 8.270 nan 0.000 0.442 428 Q N -0.613 119.103 119.800 -0.140 0.000 2.119 428 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 428 Q C 1.836 177.735 176.000 -0.168 0.000 0.972 428 Q CA 1.509 57.105 55.803 -0.344 0.000 0.847 428 Q CB -0.123 28.109 28.738 -0.843 0.000 0.903 428 Q HN 0.474 nan 8.270 nan 0.000 0.433 429 W N 0.605 121.995 121.300 0.150 0.000 2.355 429 W HA -0.161 4.499 4.660 -0.000 0.000 0.309 429 W C 2.509 179.102 176.519 0.122 0.000 1.206 429 W CA 1.128 58.626 57.345 0.256 0.000 1.284 429 W CB -0.373 29.299 29.460 0.353 0.000 1.145 429 W HN 0.068 nan 8.180 nan 0.000 0.502 430 T N 0.128 114.855 114.554 0.289 0.000 2.699 430 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 430 T C 1.028 175.696 174.700 -0.053 0.000 1.036 430 T CA 1.845 63.968 62.100 0.038 0.000 1.147 430 T CB -0.516 68.328 68.868 -0.038 0.000 0.862 430 T HN 0.074 nan 8.240 nan 0.000 0.446 431 D N 0.770 121.161 120.400 -0.016 0.000 2.117 431 D HA -0.021 4.619 4.640 -0.000 0.000 0.197 431 D C 2.416 178.670 176.300 -0.078 0.000 0.987 431 D CA 0.936 54.904 54.000 -0.053 0.000 0.829 431 D CB -0.213 40.549 40.800 -0.063 0.000 0.961 431 D HN 0.333 nan 8.370 nan 0.000 0.460 432 R N -0.033 120.459 120.500 -0.013 0.000 2.066 432 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 432 R C 2.306 178.559 176.300 -0.077 0.000 1.131 432 R CA 0.557 56.674 56.100 0.028 0.000 0.955 432 R CB -0.329 30.087 30.300 0.193 0.000 0.851 432 R HN 0.119 nan 8.270 nan 0.000 0.432 433 I N 0.478 120.929 120.570 -0.199 0.000 2.286 433 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 433 I C 1.761 177.296 176.117 -0.970 0.000 1.115 433 I CA 1.557 62.402 61.300 -0.758 0.000 1.392 433 I CB 0.020 37.339 38.000 -1.137 0.000 1.065 433 I HN 0.131 nan 8.210 nan 0.000 0.418 434 M N -0.529 118.652 119.600 -0.699 0.000 2.254 434 M HA -0.132 4.348 4.480 -0.000 0.000 0.265 434 M C 2.169 178.009 176.300 -0.766 0.000 1.066 434 M CA 1.246 56.052 55.300 -0.822 0.000 1.123 434 M CB -1.384 30.866 32.600 -0.584 0.000 1.388 434 M HN 0.363 nan 8.290 nan 0.000 0.425 435 E N 0.331 120.319 120.200 -0.354 0.000 2.204 435 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 435 E C 1.845 178.394 176.600 -0.084 0.000 0.989 435 E CA 0.976 57.305 56.400 -0.118 0.000 0.824 435 E CB 0.212 29.891 29.700 -0.036 0.000 0.756 435 E HN 0.590 nan 8.360 nan 0.000 0.477 436 E N -0.795 119.309 120.200 -0.160 0.000 2.140 436 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 436 E C 1.665 178.308 176.600 0.072 0.000 0.973 436 E CA 0.202 56.583 56.400 -0.032 0.000 0.829 436 E CB 0.040 29.724 29.700 -0.025 0.000 0.781 436 E HN 0.184 nan 8.360 nan 0.000 0.466 437 F N 0.445 120.254 119.950 -0.236 0.000 2.134 437 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 437 F C 1.983 177.731 175.800 -0.087 0.000 1.097 437 F CA 0.820 58.687 58.000 -0.222 0.000 1.264 437 F CB -0.942 37.843 39.000 -0.357 0.000 1.001 437 F HN 0.107 nan 8.300 nan 0.000 0.479 438 F N 0.037 120.071 119.950 0.140 0.000 2.134 438 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 438 F C -0.217 175.587 175.800 0.006 0.000 1.097 438 F CA 0.711 58.734 58.000 0.038 0.000 1.264 438 F CB -2.692 36.307 39.000 -0.002 0.000 1.001 438 F HN 0.007 nan 8.300 nan 0.000 0.479 439 P HA -0.179 nan 4.420 nan 0.000 0.220 439 P C 1.688 179.004 177.300 0.027 0.000 1.148 439 P CA 1.473 64.628 63.100 0.092 0.000 0.803 439 P CB -0.150 31.592 31.700 0.070 0.000 0.782 440 Q N -0.446 119.353 119.800 -0.001 0.000 2.083 440 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 440 Q C 2.168 178.152 176.000 -0.028 0.000 0.969 440 Q CA 1.785 57.499 55.803 -0.149 0.000 0.838 440 Q CB -0.947 27.677 28.738 -0.190 0.000 0.900 440 Q HN 0.148 nan 8.270 nan 0.000 0.436 441 G N 0.653 109.492 108.800 0.064 0.000 2.422 441 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 441 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 441 G C 0.945 175.894 174.900 0.081 0.000 1.146 441 G CA 1.049 46.205 45.100 0.094 0.000 0.769 441 G HN 0.367 nan 8.290 nan 0.000 0.547 442 D N 0.422 120.863 120.400 0.069 0.000 2.097 442 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 442 D C 2.670 179.018 176.300 0.079 0.000 0.984 442 D CA 0.450 54.485 54.000 0.058 0.000 0.826 442 D CB -0.219 40.610 40.800 0.049 0.000 0.973 442 D HN 0.071 nan 8.370 nan 0.000 0.460 443 R N 0.914 121.460 120.500 0.076 0.000 2.103 443 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 443 R C 2.087 178.514 176.300 0.213 0.000 1.142 443 R CA 1.012 57.188 56.100 0.127 0.000 0.960 443 R CB -0.464 29.873 30.300 0.063 0.000 0.858 443 R HN 0.484 nan 8.270 nan 0.000 0.439 444 E N -0.249 120.088 120.200 0.228 0.000 2.152 444 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 444 E C 2.143 178.819 176.600 0.128 0.000 0.983 444 E CA 0.458 56.994 56.400 0.226 0.000 0.818 444 E CB -0.109 29.721 29.700 0.217 0.000 0.758 444 E HN 0.235 nan 8.360 nan 0.000 0.467 445 R N 1.150 121.714 120.500 0.105 0.000 2.092 445 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 445 R C 1.925 178.268 176.300 0.073 0.000 1.119 445 R CA 1.378 57.527 56.100 0.081 0.000 0.970 445 R CB 0.121 30.468 30.300 0.079 0.000 0.864 445 R HN 0.175 nan 8.270 nan 0.000 0.440 446 E N -0.201 120.048 120.200 0.080 0.000 2.031 446 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 446 E C 2.020 178.657 176.600 0.062 0.000 0.994 446 E CA 0.844 57.285 56.400 0.069 0.000 0.800 446 E CB -0.051 29.694 29.700 0.075 0.000 0.752 446 E HN 0.158 nan 8.360 nan 0.000 0.447 447 R N -0.334 120.212 120.500 0.077 0.000 2.211 447 R HA -0.104 4.236 4.340 -0.000 0.000 0.240 447 R C 1.500 177.819 176.300 0.032 0.000 1.144 447 R CA 1.090 57.221 56.100 0.051 0.000 0.992 447 R CB -0.486 29.843 30.300 0.048 0.000 0.869 447 R HN 0.471 nan 8.270 nan 0.000 0.462 448 G N 0.303 109.128 108.800 0.041 0.000 2.157 448 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 448 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 448 G C 0.217 175.132 174.900 0.026 0.000 0.979 448 G CA 0.413 45.531 45.100 0.030 0.000 0.650 448 G HN 0.226 nan 8.290 nan 0.000 0.529 449 M N 0.307 119.927 119.600 0.033 0.000 2.228 449 M HA 0.433 4.913 4.480 -0.000 0.000 0.326 449 M C 0.751 177.074 176.300 0.037 0.000 1.122 449 M CA -0.367 54.947 55.300 0.024 0.000 1.161 449 M CB 0.466 33.080 32.600 0.023 0.000 1.437 449 M HN 0.271 nan 8.290 nan 0.000 0.465 450 E N 2.057 122.273 120.200 0.027 0.000 2.415 450 E HA 0.065 4.415 4.350 -0.000 0.000 0.260 450 E C -0.987 175.641 176.600 0.046 0.000 1.016 450 E CA -0.159 56.259 56.400 0.030 0.000 0.924 450 E CB 0.303 30.015 29.700 0.018 0.000 0.961 450 E HN 0.307 nan 8.360 nan 0.000 0.459 451 I N 4.439 125.039 120.570 0.051 0.000 2.598 451 I HA -0.017 4.153 4.170 -0.000 0.000 0.284 451 I C 0.419 176.563 176.117 0.045 0.000 1.140 451 I CA 0.140 61.476 61.300 0.061 0.000 1.420 451 I CB 0.023 38.061 38.000 0.063 0.000 1.387 451 I HN 0.518 nan 8.210 nan 0.000 0.553 452 S N 8.821 124.545 115.700 0.040 0.000 2.566 452 S HA 0.120 4.590 4.470 -0.000 0.000 0.280 452 S C -1.921 172.671 174.600 -0.014 0.000 1.343 452 S CA -0.599 57.601 58.200 -0.001 0.000 1.036 452 S CB 0.109 63.287 63.200 -0.036 0.000 0.866 452 S HN 0.508 nan 8.310 nan 0.000 0.526 453 P HA 0.068 nan 4.420 nan 0.000 0.269 453 P C 0.489 177.765 177.300 -0.040 0.000 1.209 453 P CA 0.186 63.278 63.100 -0.013 0.000 0.776 453 P CB 0.410 32.102 31.700 -0.014 0.000 0.876 454 M N -0.675 118.948 119.600 0.039 0.000 2.884 454 M HA -0.248 4.232 4.480 -0.000 0.000 0.174 454 M C 0.994 177.392 176.300 0.162 0.000 0.656 454 M CA 1.597 56.953 55.300 0.093 0.000 0.665 454 M CB -2.514 30.105 32.600 0.032 0.000 2.408 454 M HN 0.343 nan 8.290 nan 0.000 0.274 455 C N 0.670 120.009 119.300 0.066 0.000 2.576 455 C HA 0.098 4.558 4.460 -0.000 0.000 0.267 455 C C 0.923 176.104 174.990 0.317 0.000 1.364 455 C CA 0.169 59.283 59.018 0.159 0.000 1.723 455 C CB -1.135 26.600 27.740 -0.009 0.000 1.778 455 C HN 0.431 nan 8.230 nan 0.000 0.572 456 D N 1.255 121.794 120.400 0.232 0.000 2.393 456 D HA 0.059 4.699 4.640 -0.000 0.000 0.232 456 D C 1.383 177.647 176.300 -0.060 0.000 1.192 456 D CA 0.094 54.154 54.000 0.100 0.000 0.882 456 D CB 0.375 41.217 40.800 0.070 0.000 1.038 456 D HN 0.220 nan 8.370 nan 0.000 0.499 457 K N 2.946 123.090 120.400 -0.428 0.000 2.127 457 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 457 K C 0.645 176.799 176.600 -0.744 0.000 1.047 457 K CA 1.273 56.877 56.287 -1.139 0.000 0.927 457 K CB 0.028 31.901 32.500 -1.044 0.000 0.716 457 K HN 0.597 nan 8.250 nan 0.000 0.450 458 H N -0.821 118.122 119.070 -0.211 0.000 2.539 458 H HA 0.149 4.705 4.556 -0.000 0.000 0.269 458 H C 0.308 175.599 175.328 -0.061 0.000 0.980 458 H CA 0.337 56.312 56.048 -0.122 0.000 1.152 458 H CB 0.417 30.133 29.762 -0.076 0.000 1.407 458 H HN 0.235 nan 8.280 nan 0.000 0.564 459 N N 0.388 119.110 118.700 0.037 0.000 2.475 459 N HA 0.214 4.954 4.740 -0.000 0.000 0.272 459 N C -0.450 175.109 175.510 0.083 0.000 1.482 459 N CA 0.016 53.103 53.050 0.063 0.000 0.863 459 N CB 1.448 39.977 38.487 0.070 0.000 1.400 459 N HN 0.093 nan 8.380 nan 0.000 0.489 460 A N 0.252 123.132 122.820 0.099 0.000 2.293 460 A HA 0.666 4.985 4.320 -0.000 0.000 0.302 460 A C 0.278 177.948 177.584 0.144 0.000 1.119 460 A CA -0.188 51.960 52.037 0.184 0.000 0.823 460 A CB 0.638 19.874 19.000 0.394 0.000 1.097 460 A HN 0.072 nan 8.150 nan 0.000 0.491 461 S N 1.664 117.446 115.700 0.136 0.000 2.062 461 S HA 0.224 4.694 4.470 -0.000 0.000 0.163 461 S C 1.166 175.831 174.600 0.109 0.000 1.612 461 S CA -0.491 57.774 58.200 0.108 0.000 1.251 461 S CB 0.516 63.769 63.200 0.089 0.000 1.174 461 S HN 0.534 nan 8.310 nan 0.000 0.428 462 V N 1.707 121.696 119.914 0.125 0.000 2.252 462 V HA -0.334 3.786 4.120 -0.000 0.000 0.255 462 V C 2.341 178.472 176.094 0.061 0.000 1.071 462 V CA 2.218 64.572 62.300 0.091 0.000 1.050 462 V CB -0.618 31.278 31.823 0.122 0.000 0.654 462 V HN 0.525 nan 8.190 nan 0.000 0.448 463 E N 0.031 120.309 120.200 0.131 0.000 2.031 463 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 463 E C 2.215 178.877 176.600 0.103 0.000 0.994 463 E CA 1.352 57.867 56.400 0.191 0.000 0.800 463 E CB -0.361 29.453 29.700 0.190 0.000 0.752 463 E HN 0.594 nan 8.360 nan 0.000 0.447 464 K N 0.300 120.755 120.400 0.092 0.000 2.063 464 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 464 K C 2.361 179.017 176.600 0.095 0.000 1.048 464 K CA 1.408 57.749 56.287 0.090 0.000 0.928 464 K CB -0.205 32.349 32.500 0.090 0.000 0.713 464 K HN -0.038 nan 8.250 nan 0.000 0.442 465 S N 1.036 116.786 115.700 0.083 0.000 2.370 465 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 465 S C 1.922 176.580 174.600 0.097 0.000 1.033 465 S CA 1.176 59.432 58.200 0.094 0.000 1.011 465 S CB -0.151 63.087 63.200 0.063 0.000 0.852 465 S HN 0.268 nan 8.310 nan 0.000 0.457 466 Q N 0.649 120.442 119.800 -0.012 0.000 2.079 466 Q HA 0.002 4.342 4.340 -0.000 0.000 0.200 466 Q C 2.482 178.549 176.000 0.112 0.000 0.974 466 Q CA 0.974 56.765 55.803 -0.020 0.000 0.840 466 Q CB -0.915 27.497 28.738 -0.545 0.000 0.898 466 Q HN 0.454 nan 8.270 nan 0.000 0.430 467 V N 0.464 120.427 119.914 0.081 0.000 2.407 467 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 467 V C 2.286 178.387 176.094 0.011 0.000 1.055 467 V CA 1.948 64.296 62.300 0.080 0.000 1.049 467 V CB -1.224 30.645 31.823 0.078 0.000 0.662 467 V HN 0.430 nan 8.190 nan 0.000 0.455 468 G N -0.860 107.983 108.800 0.071 0.000 2.404 468 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 468 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 468 G C 1.527 176.508 174.900 0.135 0.000 1.174 468 G CA 0.836 45.975 45.100 0.067 0.000 0.780 468 G HN 0.441 nan 8.290 nan 0.000 0.537 469 F N 1.692 121.692 119.950 0.083 0.000 2.120 469 F HA -0.066 4.461 4.527 -0.000 0.000 0.300 469 F C 2.414 178.243 175.800 0.049 0.000 1.095 469 F CA 1.082 59.136 58.000 0.090 0.000 1.249 469 F CB -0.240 38.797 39.000 0.063 0.000 0.995 469 F HN 0.118 nan 8.300 nan 0.000 0.480 470 I N -0.265 120.274 120.570 -0.051 0.000 2.286 470 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 470 I C 2.011 178.059 176.117 -0.115 0.000 1.104 470 I CA 1.326 62.549 61.300 -0.127 0.000 1.397 470 I CB -0.595 37.417 38.000 0.020 0.000 1.072 470 I HN 0.024 nan 8.210 nan 0.000 0.417 471 D N 0.370 120.632 120.400 -0.229 0.000 2.117 471 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 471 D C 2.009 178.111 176.300 -0.330 0.000 0.982 471 D CA 1.716 55.488 54.000 -0.380 0.000 0.828 471 D CB -0.183 40.201 40.800 -0.693 0.000 0.967 471 D HN 0.362 nan 8.370 nan 0.000 0.464 472 Y N -0.346 119.985 120.300 0.052 0.000 2.436 472 Y HA 0.101 4.651 4.550 -0.000 0.000 0.288 472 Y C 2.047 177.976 175.900 0.047 0.000 1.112 472 Y CA 0.131 58.270 58.100 0.065 0.000 1.220 472 Y CB 0.213 38.722 38.460 0.082 0.000 1.073 472 Y HN -0.054 nan 8.280 nan 0.000 0.552 473 I N -1.964 118.624 120.570 0.030 0.000 3.632 473 I HA 0.001 4.171 4.170 -0.000 0.000 0.246 473 I C 2.103 178.113 176.117 -0.178 0.000 1.125 473 I CA 0.454 61.666 61.300 -0.145 0.000 1.519 473 I CB -1.171 36.603 38.000 -0.377 0.000 1.555 473 I HN -0.099 nan 8.210 nan 0.000 0.452 474 V N 1.763 121.442 119.914 -0.391 0.000 2.255 474 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 474 V C 2.637 178.785 176.094 0.089 0.000 1.051 474 V CA 2.296 64.486 62.300 -0.183 0.000 1.018 474 V CB -1.139 30.477 31.823 -0.345 0.000 0.641 474 V HN 0.486 nan 8.190 nan 0.000 0.445 475 H N 0.878 119.947 119.070 -0.003 0.000 2.321 475 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 475 H C 0.091 175.489 175.328 0.118 0.000 1.087 475 H CA 2.236 58.328 56.048 0.073 0.000 1.319 475 H CB -1.022 28.749 29.762 0.015 0.000 1.379 475 H HN 0.320 nan 8.280 nan 0.000 0.501 476 P HA -0.157 nan 4.420 nan 0.000 0.215 476 P C 1.931 179.307 177.300 0.127 0.000 1.153 476 P CA 0.990 64.205 63.100 0.191 0.000 0.853 476 P CB -0.152 31.674 31.700 0.209 0.000 0.788 477 L N -1.698 119.606 121.223 0.135 0.000 1.988 477 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 477 L C 2.095 178.949 176.870 -0.027 0.000 1.071 477 L CA 1.794 56.673 54.840 0.065 0.000 0.744 477 L CB -1.519 40.575 42.059 0.057 0.000 0.893 477 L HN -0.055 nan 8.230 nan 0.000 0.433 478 W N 0.489 121.771 121.300 -0.029 0.000 2.374 478 W HA -0.156 4.504 4.660 -0.000 0.000 0.288 478 W C 2.668 179.163 176.519 -0.040 0.000 1.218 478 W CA 1.570 58.897 57.345 -0.030 0.000 1.245 478 W CB -0.142 29.242 29.460 -0.126 0.000 1.126 478 W HN 0.362 nan 8.180 nan 0.000 0.545 479 E N -0.340 119.882 120.200 0.037 0.000 2.077 479 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 479 E C 1.859 178.498 176.600 0.064 0.000 0.989 479 E CA 2.083 58.474 56.400 -0.016 0.000 0.800 479 E CB -0.206 29.456 29.700 -0.064 0.000 0.746 479 E HN 0.085 nan 8.360 nan 0.000 0.452 480 T N 0.819 115.413 114.554 0.067 0.000 2.708 480 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 480 T C 1.262 175.992 174.700 0.051 0.000 1.037 480 T CA 1.187 63.317 62.100 0.050 0.000 1.146 480 T CB -0.516 68.379 68.868 0.045 0.000 0.865 480 T HN 0.445 nan 8.240 nan 0.000 0.435 481 W N 2.144 123.387 121.300 -0.095 0.000 2.358 481 W HA -0.097 4.563 4.660 -0.000 0.000 0.303 481 W C 2.451 178.950 176.519 -0.032 0.000 1.208 481 W CA 1.190 58.462 57.345 -0.123 0.000 1.274 481 W CB -0.493 28.776 29.460 -0.319 0.000 1.138 481 W HN 0.304 nan 8.180 nan 0.000 0.515 482 A N 0.548 123.446 122.820 0.131 0.000 1.972 482 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 482 A C 1.586 179.159 177.584 -0.017 0.000 1.169 482 A CA 2.233 54.310 52.037 0.066 0.000 0.635 482 A CB -0.987 18.089 19.000 0.127 0.000 0.810 482 A HN 0.283 nan 8.150 nan 0.000 0.446 483 D N -0.701 119.691 120.400 -0.015 0.000 2.084 483 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 483 D C 1.835 178.078 176.300 -0.095 0.000 0.985 483 D CA 1.185 55.177 54.000 -0.012 0.000 0.826 483 D CB -0.262 40.523 40.800 -0.025 0.000 0.978 483 D HN 0.294 nan 8.370 nan 0.000 0.456 484 L N 0.432 121.522 121.223 -0.222 0.000 2.013 484 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 484 L C 1.712 178.376 176.870 -0.343 0.000 1.073 484 L CA 1.419 56.070 54.840 -0.315 0.000 0.753 484 L CB -0.244 41.526 42.059 -0.482 0.000 0.890 484 L HN 0.136 nan 8.230 nan 0.000 0.432 485 V N -3.196 116.445 119.914 -0.454 0.000 3.249 485 V HA 0.167 4.287 4.120 -0.000 0.000 0.338 485 V C 0.978 176.976 176.094 -0.160 0.000 1.363 485 V CA -0.647 61.452 62.300 -0.335 0.000 1.205 485 V CB -1.538 30.022 31.823 -0.439 0.000 1.164 485 V HN 0.388 nan 8.190 nan 0.000 0.458 486 H N 4.490 123.455 119.070 -0.174 0.000 3.195 486 H HA 0.074 4.630 4.556 -0.000 0.000 0.302 486 H C -1.926 173.354 175.328 -0.080 0.000 0.950 486 H CA 0.258 56.243 56.048 -0.104 0.000 1.398 486 H CB 1.584 31.294 29.762 -0.087 0.000 1.377 486 H HN 0.400 nan 8.280 nan 0.000 0.572 487 P HA 0.144 nan 4.420 nan 0.000 0.304 487 P C -0.030 177.084 177.300 -0.310 0.000 1.747 487 P CA -0.356 62.296 63.100 -0.747 0.000 1.355 487 P CB 0.462 31.556 31.700 -1.009 0.000 1.657 488 D N 1.356 121.641 120.400 -0.192 0.000 2.221 488 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 488 D C 1.580 177.820 176.300 -0.099 0.000 0.982 488 D CA 1.268 55.198 54.000 -0.116 0.000 0.857 488 D CB -0.149 40.609 40.800 -0.070 0.000 0.934 488 D HN 0.276 nan 8.370 nan 0.000 0.475 489 A N 0.258 123.032 122.820 -0.076 0.000 2.345 489 A HA 0.031 4.351 4.320 -0.000 0.000 0.225 489 A C 1.862 179.403 177.584 -0.072 0.000 1.243 489 A CA 0.000 52.025 52.037 -0.021 0.000 0.875 489 A CB 0.117 19.238 19.000 0.201 0.000 0.929 489 A HN -0.064 nan 8.150 nan 0.000 0.502 490 Q N 1.039 120.771 119.800 -0.114 0.000 2.096 490 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 490 Q C 1.180 177.125 176.000 -0.091 0.000 0.982 490 Q CA 2.304 58.047 55.803 -0.100 0.000 0.850 490 Q CB -0.213 28.448 28.738 -0.128 0.000 0.901 490 Q HN 0.623 nan 8.270 nan 0.000 0.422 491 D N -0.551 119.780 120.400 -0.115 0.000 2.117 491 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 491 D C 1.934 178.141 176.300 -0.154 0.000 0.982 491 D CA 1.226 55.160 54.000 -0.111 0.000 0.828 491 D CB -0.122 40.613 40.800 -0.109 0.000 0.967 491 D HN 0.361 nan 8.370 nan 0.000 0.464 492 I N 0.908 121.320 120.570 -0.264 0.000 2.208 492 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 492 I C 2.641 178.587 176.117 -0.285 0.000 1.097 492 I CA 0.669 61.733 61.300 -0.393 0.000 1.363 492 I CB -0.214 37.372 38.000 -0.690 0.000 1.051 492 I HN 0.018 nan 8.210 nan 0.000 0.413 493 L N 0.516 121.636 121.223 -0.172 0.000 2.017 493 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 493 L C 2.267 179.112 176.870 -0.042 0.000 1.073 493 L CA 1.641 56.425 54.840 -0.094 0.000 0.745 493 L CB -0.495 41.552 42.059 -0.019 0.000 0.894 493 L HN 0.303 nan 8.230 nan 0.000 0.432 494 D N -0.805 119.575 120.400 -0.033 0.000 2.104 494 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 494 D C 2.036 178.339 176.300 0.004 0.000 0.994 494 D CA 1.876 55.877 54.000 0.002 0.000 0.830 494 D CB -0.309 40.488 40.800 -0.005 0.000 0.959 494 D HN 0.307 nan 8.370 nan 0.000 0.452 495 T N 1.551 116.088 114.554 -0.028 0.000 2.720 495 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 495 T C 1.955 176.654 174.700 -0.001 0.000 1.037 495 T CA 0.691 62.785 62.100 -0.009 0.000 1.144 495 T CB -0.409 68.447 68.868 -0.020 0.000 0.864 495 T HN 0.038 nan 8.240 nan 0.000 0.444 496 L N 1.610 122.797 121.223 -0.060 0.000 2.012 496 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 496 L C 2.266 179.182 176.870 0.078 0.000 1.073 496 L CA 1.864 56.673 54.840 -0.051 0.000 0.748 496 L CB -0.718 41.260 42.059 -0.135 0.000 0.891 496 L HN 0.294 nan 8.230 nan 0.000 0.431 497 E N -0.798 119.464 120.200 0.105 0.000 2.150 497 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 497 E C 1.724 178.397 176.600 0.122 0.000 0.985 497 E CA 1.127 57.604 56.400 0.129 0.000 0.814 497 E CB -0.179 29.597 29.700 0.125 0.000 0.752 497 E HN 0.582 nan 8.360 nan 0.000 0.466 498 D N 0.717 121.184 120.400 0.112 0.000 2.103 498 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 498 D C 1.656 178.077 176.300 0.203 0.000 0.978 498 D CA 0.713 54.791 54.000 0.130 0.000 0.829 498 D CB -0.309 40.549 40.800 0.096 0.000 0.981 498 D HN 0.072 nan 8.370 nan 0.000 0.464 499 N N 0.913 119.747 118.700 0.222 0.000 2.223 499 N HA -0.144 4.595 4.740 -0.000 0.000 0.185 499 N C 1.765 177.569 175.510 0.490 0.000 1.016 499 N CA 0.400 53.675 53.050 0.374 0.000 0.863 499 N CB -0.166 38.591 38.487 0.450 0.000 0.983 499 N HN 0.270 nan 8.380 nan 0.000 0.429 500 R N 1.247 121.951 120.500 0.342 0.000 2.066 500 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 500 R C 1.265 177.730 176.300 0.274 0.000 1.131 500 R CA 1.106 57.389 56.100 0.305 0.000 0.955 500 R CB 0.130 30.532 30.300 0.169 0.000 0.851 500 R HN 0.053 nan 8.270 nan 0.000 0.432 501 E N -0.159 120.170 120.200 0.215 0.000 2.110 501 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 501 E C 1.446 178.151 176.600 0.175 0.000 0.988 501 E CA 1.021 57.516 56.400 0.158 0.000 0.804 501 E CB -0.469 29.305 29.700 0.122 0.000 0.745 501 E HN 0.471 nan 8.360 nan 0.000 0.458 502 W N 0.621 121.960 121.300 0.065 0.000 2.354 502 W HA -0.255 4.405 4.660 -0.000 0.000 0.315 502 W C 2.036 178.529 176.519 -0.042 0.000 1.206 502 W CA 1.622 58.958 57.345 -0.015 0.000 1.290 502 W CB -0.689 28.731 29.460 -0.066 0.000 1.152 502 W HN 0.056 nan 8.180 nan 0.000 0.489 503 Y N 0.672 121.152 120.300 0.301 0.000 2.274 503 Y HA -0.292 4.258 4.550 -0.000 0.000 0.290 503 Y C 2.660 178.532 175.900 -0.047 0.000 1.145 503 Y CA 2.262 60.422 58.100 0.101 0.000 1.203 503 Y CB -1.137 37.460 38.460 0.229 0.000 0.984 503 Y HN 0.105 nan 8.280 nan 0.000 0.533 504 Q N -0.010 119.878 119.800 0.147 0.000 2.061 504 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 504 Q C 2.266 178.244 176.000 -0.037 0.000 0.984 504 Q CA 2.473 58.312 55.803 0.061 0.000 0.846 504 Q CB -0.468 28.307 28.738 0.062 0.000 0.902 504 Q HN 0.305 nan 8.270 nan 0.000 0.421 505 S N -0.441 115.190 115.700 -0.115 0.000 2.382 505 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 505 S C 1.840 176.294 174.600 -0.244 0.000 1.027 505 S CA 1.532 59.624 58.200 -0.180 0.000 0.991 505 S CB -0.577 62.480 63.200 -0.238 0.000 0.823 505 S HN 0.549 nan 8.310 nan 0.000 0.469 506 T N 2.083 116.411 114.554 -0.377 0.000 3.051 506 T HA 0.138 4.488 4.350 -0.000 0.000 0.269 506 T C 0.684 175.289 174.700 -0.159 0.000 1.127 506 T CA 0.368 62.244 62.100 -0.374 0.000 1.107 506 T CB -0.426 68.083 68.868 -0.597 0.000 0.898 506 T HN 0.346 nan 8.240 nan 0.000 0.517 507 I N 3.096 123.616 120.570 -0.083 0.000 2.664 507 I HA 0.086 4.256 4.170 -0.000 0.000 0.284 507 I C -2.173 173.927 176.117 -0.029 0.000 1.154 507 I CA -2.035 59.254 61.300 -0.019 0.000 1.402 507 I CB 0.218 38.225 38.000 0.012 0.000 1.395 507 I HN -0.106 nan 8.210 nan 0.000 0.545 508 P HA -0.091 nan 4.420 nan 0.000 0.261 508 P C -0.709 176.585 177.300 -0.010 0.000 1.173 508 P CA 0.184 63.275 63.100 -0.016 0.000 0.760 508 P CB 0.308 32.007 31.700 -0.002 0.000 0.783 509 Q N 2.106 121.897 119.800 -0.015 0.000 2.834 509 Q HA 0.331 4.671 4.340 -0.000 0.000 0.271 509 Q C -0.118 175.879 176.000 -0.005 0.000 1.196 509 Q CA -0.045 55.753 55.803 -0.009 0.000 1.063 509 Q CB 0.313 29.042 28.738 -0.015 0.000 1.265 509 Q HN 0.555 nan 8.270 nan 0.000 0.526 510 S N 0.000 115.700 115.700 -0.000 0.000 2.498 510 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 510 S CA 0.000 58.201 58.200 0.001 0.000 1.107 510 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517