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_D 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 0.000 174.696 174.700 -0.007 0.000 1.109 183 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 183 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 184 E N 2.774 122.968 120.200 -0.009 0.000 2.004 184 E HA -0.132 4.220 4.350 0.002 0.000 0.193 184 E C 1.888 178.481 176.600 -0.011 0.000 0.985 184 E CA 2.182 58.576 56.400 -0.010 0.000 0.832 184 E CB -0.177 29.517 29.700 -0.011 0.000 0.787 184 E HN 0.614 nan 8.360 nan 0.000 0.466 185 Q N 0.572 120.364 119.800 -0.014 0.000 2.472 185 Q HA 0.077 4.419 4.340 0.002 0.000 0.208 185 Q C 1.562 177.554 176.000 -0.014 0.000 0.958 185 Q CA 1.103 56.897 55.803 -0.016 0.000 0.932 185 Q CB -0.286 28.440 28.738 -0.020 0.000 1.007 185 Q HN 0.480 nan 8.270 nan 0.000 0.508 186 E N 0.858 121.051 120.200 -0.011 0.000 2.333 186 E HA -0.150 4.202 4.350 0.002 0.000 0.198 186 E C 0.768 177.365 176.600 -0.005 0.000 1.007 186 E CA 0.896 57.291 56.400 -0.009 0.000 0.845 186 E CB 0.089 29.784 29.700 -0.008 0.000 0.766 186 E HN 0.476 nan 8.360 nan 0.000 0.507 187 D N -0.188 120.209 120.400 -0.005 0.000 2.183 187 D HA -0.075 4.566 4.640 0.002 0.000 0.205 187 D C 2.048 178.347 176.300 -0.003 0.000 0.962 187 D CA 0.647 54.645 54.000 -0.002 0.000 0.849 187 D CB 0.164 40.962 40.800 -0.003 0.000 0.978 187 D HN 0.062 nan 8.370 nan 0.000 0.488 188 V N 1.713 121.622 119.914 -0.008 0.000 2.358 188 V HA -0.204 3.917 4.120 0.002 0.000 0.246 188 V C 2.597 178.685 176.094 -0.009 0.000 1.047 188 V CA 0.994 63.287 62.300 -0.012 0.000 1.035 188 V CB -0.556 31.255 31.823 -0.020 0.000 0.658 188 V HN 0.089 nan 8.190 nan 0.000 0.452 189 L N 1.124 122.341 121.223 -0.009 0.000 1.989 189 L HA -0.151 4.191 4.340 0.002 0.000 0.211 189 L C 2.486 179.358 176.870 0.003 0.000 1.071 189 L CA 2.449 57.285 54.840 -0.006 0.000 0.749 189 L CB -0.746 41.308 42.059 -0.007 0.000 0.890 189 L HN 0.217 nan 8.230 nan 0.000 0.431 190 A N -0.813 122.011 122.820 0.007 0.000 2.019 190 A HA -0.258 4.064 4.320 0.002 0.000 0.219 190 A C 2.444 180.037 177.584 0.015 0.000 1.164 190 A CA 1.960 54.005 52.037 0.014 0.000 0.644 190 A CB -0.658 18.351 19.000 0.015 0.000 0.805 190 A HN 0.559 nan 8.150 nan 0.000 0.449 191 K N -0.600 119.806 120.400 0.010 0.000 2.167 191 K HA -0.106 4.215 4.320 0.002 0.000 0.203 191 K C 1.628 178.237 176.600 0.015 0.000 1.052 191 K CA 1.108 57.402 56.287 0.011 0.000 0.956 191 K CB -0.053 32.451 32.500 0.006 0.000 0.735 191 K HN 0.373 nan 8.250 nan 0.000 0.451 192 E N 1.135 121.342 120.200 0.012 0.000 2.047 192 E HA -0.143 4.208 4.350 0.002 0.000 0.191 192 E C 2.010 178.625 176.600 0.025 0.000 0.987 192 E CA 0.844 57.255 56.400 0.019 0.000 0.799 192 E CB -0.194 29.513 29.700 0.012 0.000 0.752 192 E HN 0.350 nan 8.360 nan 0.000 0.449 193 L N 1.281 122.516 121.223 0.021 0.000 2.549 193 L HA -0.140 4.201 4.340 0.002 0.000 0.230 193 L C 1.959 178.847 176.870 0.030 0.000 1.162 193 L CA 0.680 55.533 54.840 0.023 0.000 0.834 193 L CB -0.383 41.689 42.059 0.022 0.000 0.947 193 L HN 0.102 nan 8.230 nan 0.000 0.452 194 E N -0.155 120.064 120.200 0.032 0.000 2.347 194 E HA -0.139 4.213 4.350 0.002 0.000 0.196 194 E C 0.554 177.183 176.600 0.048 0.000 1.008 194 E CA 0.584 57.006 56.400 0.037 0.000 0.852 194 E CB 0.074 29.793 29.700 0.031 0.000 0.783 194 E HN 0.515 nan 8.360 nan 0.000 0.505 195 D N 0.702 121.132 120.400 0.049 0.000 2.395 195 D HA -0.012 4.629 4.640 0.002 0.000 0.226 195 D C 1.440 177.785 176.300 0.074 0.000 1.146 195 D CA 0.046 54.082 54.000 0.060 0.000 0.830 195 D CB 0.815 41.648 40.800 0.055 0.000 0.958 195 D HN -0.021 nan 8.370 nan 0.000 0.501 196 V N 1.329 121.288 119.914 0.076 0.000 2.568 196 V HA -0.226 3.896 4.120 0.002 0.000 0.253 196 V C 1.186 177.401 176.094 0.202 0.000 1.072 196 V CA 1.630 63.988 62.300 0.097 0.000 1.084 196 V CB -0.156 31.698 31.823 0.053 0.000 0.676 196 V HN 0.171 nan 8.190 nan 0.000 0.469 197 N N -0.104 118.707 118.700 0.185 0.000 2.336 197 N HA 0.102 4.844 4.740 0.002 0.000 0.189 197 N C 0.260 175.855 175.510 0.141 0.000 1.113 197 N CA 0.260 53.419 53.050 0.181 0.000 0.858 197 N CB 0.181 38.750 38.487 0.136 0.000 0.970 197 N HN 0.560 nan 8.380 nan 0.000 0.471 198 K N -0.273 120.211 120.400 0.140 0.000 2.130 198 K HA 0.108 4.429 4.320 0.002 0.000 0.268 198 K C 0.520 177.245 176.600 0.209 0.000 0.983 198 K CA -0.773 55.607 56.287 0.154 0.000 0.893 198 K CB 1.836 34.403 32.500 0.111 0.000 1.066 198 K HN 0.036 nan 8.250 nan 0.000 0.450 199 W N 2.720 124.022 121.300 0.003 0.000 2.311 199 W HA -0.161 4.501 4.660 0.002 0.000 0.326 199 W C 1.136 177.645 176.519 -0.015 0.000 1.239 199 W CA 1.919 59.256 57.345 -0.013 0.000 1.258 199 W CB -0.017 29.422 29.460 -0.037 0.000 1.165 199 W HN 0.817 nan 8.180 nan 0.000 0.466 200 G N 1.552 110.395 108.800 0.071 0.000 3.262 200 G HA2 0.065 4.027 3.960 0.002 0.000 0.222 200 G HA3 0.065 4.027 3.960 0.002 0.000 0.222 200 G C -0.001 174.855 174.900 -0.074 0.000 1.269 200 G CA -0.468 44.590 45.100 -0.070 0.000 1.032 200 G HN 0.136 nan 8.290 nan 0.000 0.502 201 L N 0.797 121.976 121.223 -0.074 0.000 2.653 201 L HA -0.041 4.300 4.340 0.002 0.000 0.288 201 L C 0.473 177.309 176.870 -0.057 0.000 1.243 201 L CA 0.015 54.834 54.840 -0.035 0.000 0.906 201 L CB 0.181 42.215 42.059 -0.042 0.000 1.154 201 L HN 0.253 nan 8.230 nan 0.000 0.498 202 H N 5.262 124.313 119.070 -0.033 0.000 2.982 202 H HA 0.064 4.622 4.556 0.002 0.000 0.261 202 H C 0.931 176.221 175.328 -0.063 0.000 1.603 202 H CA 0.524 56.557 56.048 -0.026 0.000 1.398 202 H CB 0.718 30.481 29.762 0.003 0.000 1.693 202 H HN 0.737 nan 8.280 nan 0.000 0.535 203 V N 5.222 125.093 119.914 -0.072 0.000 2.407 203 V HA -0.244 3.877 4.120 0.002 0.000 0.248 203 V C 1.460 177.490 176.094 -0.107 0.000 1.055 203 V CA 1.676 63.887 62.300 -0.148 0.000 1.049 203 V CB -0.592 31.047 31.823 -0.307 0.000 0.662 203 V HN 0.480 nan 8.190 nan 0.000 0.455 204 F N 0.492 120.495 119.950 0.089 0.000 2.171 204 F HA -0.057 4.471 4.527 0.002 0.000 0.300 204 F C 2.605 178.419 175.800 0.023 0.000 1.090 204 F CA 2.096 60.113 58.000 0.029 0.000 1.293 204 F CB -0.592 38.429 39.000 0.034 0.000 1.013 204 F HN 0.073 nan 8.300 nan 0.000 0.486 205 R N 0.615 121.247 120.500 0.221 0.000 2.062 205 R HA -0.084 4.257 4.340 0.002 0.000 0.229 205 R C 2.254 178.551 176.300 -0.004 0.000 1.128 205 R CA 1.313 57.378 56.100 -0.058 0.000 0.960 205 R CB -0.445 29.690 30.300 -0.276 0.000 0.855 205 R HN 0.234 nan 8.270 nan 0.000 0.432 206 I N 0.762 121.347 120.570 0.026 0.000 2.335 206 I HA -0.283 3.889 4.170 0.002 0.000 0.251 206 I C 2.437 178.546 176.117 -0.013 0.000 1.129 206 I CA 1.176 62.475 61.300 -0.001 0.000 1.402 206 I CB -0.388 37.609 38.000 -0.005 0.000 1.069 206 I HN 0.309 nan 8.210 nan 0.000 0.424 207 A N 0.643 123.459 122.820 -0.007 0.000 1.877 207 A HA -0.218 4.104 4.320 0.002 0.000 0.216 207 A C 2.226 179.805 177.584 -0.008 0.000 1.186 207 A CA 1.694 53.722 52.037 -0.015 0.000 0.620 207 A CB -0.470 18.530 19.000 -0.000 0.000 0.822 207 A HN 0.447 nan 8.150 nan 0.000 0.443 208 E N -0.077 120.122 120.200 -0.002 0.000 2.016 208 E HA -0.078 4.273 4.350 0.002 0.000 0.190 208 E C 1.834 178.421 176.600 -0.021 0.000 0.985 208 E CA 1.047 57.439 56.400 -0.014 0.000 0.802 208 E CB -0.351 29.335 29.700 -0.023 0.000 0.762 208 E HN 0.577 nan 8.360 nan 0.000 0.448 209 L N 1.330 122.539 121.223 -0.025 0.000 2.450 209 L HA -0.140 4.202 4.340 0.002 0.000 0.225 209 L C 2.119 178.977 176.870 -0.021 0.000 1.145 209 L CA 0.973 55.798 54.840 -0.025 0.000 0.801 209 L CB -0.445 41.599 42.059 -0.026 0.000 0.924 209 L HN 0.161 nan 8.230 nan 0.000 0.447 210 S N -1.528 114.159 115.700 -0.021 0.000 2.578 210 S HA 0.286 4.757 4.470 0.002 0.000 0.231 210 S C 1.258 175.843 174.600 -0.024 0.000 0.994 210 S CA 0.151 58.337 58.200 -0.023 0.000 0.956 210 S CB 0.698 63.883 63.200 -0.026 0.000 0.870 210 S HN 0.429 nan 8.310 nan 0.000 0.494 211 G N 2.239 111.026 108.800 -0.021 0.000 2.295 211 G HA2 -0.346 3.615 3.960 0.002 0.000 0.287 211 G HA3 -0.346 3.615 3.960 0.002 0.000 0.287 211 G C 0.193 175.082 174.900 -0.019 0.000 1.055 211 G CA 0.167 45.255 45.100 -0.020 0.000 0.922 211 G HN 1.158 nan 8.290 nan 0.000 0.503 212 N N -1.523 117.165 118.700 -0.019 0.000 2.771 212 N HA -0.182 4.560 4.740 0.002 0.000 0.249 212 N C 0.691 176.184 175.510 -0.028 0.000 1.069 212 N CA 1.424 54.462 53.050 -0.019 0.000 0.688 212 N CB -0.340 38.140 38.487 -0.011 0.000 0.928 212 N HN 0.637 nan 8.380 nan 0.000 0.551 213 R N -0.293 120.186 120.500 -0.035 0.000 2.688 213 R HA 0.232 4.574 4.340 0.002 0.000 0.396 213 R C -1.862 174.406 176.300 -0.052 0.000 1.081 213 R CA -0.704 55.370 56.100 -0.043 0.000 1.093 213 R CB 0.683 30.960 30.300 -0.039 0.000 1.338 213 R HN 0.350 nan 8.270 nan 0.000 0.613 214 P HA -0.164 nan 4.420 nan 0.000 0.217 214 P C 1.402 178.650 177.300 -0.087 0.000 1.150 214 P CA 0.649 63.703 63.100 -0.076 0.000 0.832 214 P CB 0.445 32.086 31.700 -0.099 0.000 0.787 215 L N 0.300 121.455 121.223 -0.112 0.000 1.994 215 L HA -0.091 4.250 4.340 0.002 0.000 0.208 215 L C 2.367 179.199 176.870 -0.064 0.000 1.071 215 L CA 2.386 57.156 54.840 -0.116 0.000 0.745 215 L CB -1.776 40.182 42.059 -0.168 0.000 0.892 215 L HN -0.074 nan 8.230 nan 0.000 0.431 216 T N -0.972 113.549 114.554 -0.056 0.000 2.684 216 T HA -0.184 4.168 4.350 0.002 0.000 0.267 216 T C 1.968 176.662 174.700 -0.009 0.000 1.036 216 T CA 1.796 63.872 62.100 -0.040 0.000 1.148 216 T CB -0.508 68.329 68.868 -0.052 0.000 0.863 216 T HN 0.201 nan 8.240 nan 0.000 0.436 217 V N 1.382 121.287 119.914 -0.014 0.000 2.255 217 V HA -0.152 3.970 4.120 0.002 0.000 0.247 217 V C 2.422 178.541 176.094 0.041 0.000 1.051 217 V CA 1.635 63.945 62.300 0.016 0.000 1.018 217 V CB -0.626 31.194 31.823 -0.005 0.000 0.641 217 V HN 0.473 nan 8.190 nan 0.000 0.445 218 I N -1.100 119.470 120.570 0.001 0.000 2.252 218 I HA -0.241 3.930 4.170 0.002 0.000 0.245 218 I C 2.590 178.713 176.117 0.009 0.000 1.102 218 I CA 1.251 62.544 61.300 -0.011 0.000 1.385 218 I CB -0.348 37.625 38.000 -0.045 0.000 1.064 218 I HN 0.266 nan 8.210 nan 0.000 0.414 219 M N -0.115 119.501 119.600 0.026 0.000 2.067 219 M HA -0.260 4.222 4.480 0.002 0.000 0.260 219 M C 2.481 178.839 176.300 0.097 0.000 1.069 219 M CA 1.851 57.196 55.300 0.074 0.000 1.117 219 M CB -1.508 31.097 32.600 0.008 0.000 1.334 219 M HN 0.373 nan 8.290 nan 0.000 0.407 220 H N 0.259 119.301 119.070 -0.046 0.000 2.319 220 H HA -0.146 4.411 4.556 0.002 0.000 0.299 220 H C 1.695 177.057 175.328 0.057 0.000 1.092 220 H CA 2.581 58.609 56.048 -0.033 0.000 1.302 220 H CB 0.067 29.800 29.762 -0.049 0.000 1.373 220 H HN 0.444 nan 8.280 nan 0.000 0.497 221 T N -0.634 113.909 114.554 -0.019 0.000 2.833 221 T HA -0.078 4.273 4.350 0.002 0.000 0.269 221 T C 2.303 176.955 174.700 -0.080 0.000 1.054 221 T CA 1.329 63.389 62.100 -0.065 0.000 1.135 221 T CB -0.427 68.442 68.868 0.001 0.000 0.869 221 T HN 0.306 nan 8.240 nan 0.000 0.466 222 I N -0.527 120.007 120.570 -0.060 0.000 2.406 222 I HA 0.026 4.198 4.170 0.002 0.000 0.249 222 I C 2.078 178.189 176.117 -0.011 0.000 1.122 222 I CA 0.947 62.144 61.300 -0.171 0.000 1.431 222 I CB -0.315 37.522 38.000 -0.271 0.000 1.087 222 I HN 0.088 nan 8.210 nan 0.000 0.424 223 F N 1.110 120.984 119.950 -0.126 0.000 2.186 223 F HA -0.202 4.326 4.527 0.002 0.000 0.299 223 F C 2.706 178.449 175.800 -0.095 0.000 1.090 223 F CA 1.249 59.209 58.000 -0.068 0.000 1.307 223 F CB -0.512 38.457 39.000 -0.050 0.000 1.019 223 F HN 0.062 nan 8.300 nan 0.000 0.489 224 Q N 0.134 119.927 119.800 -0.010 0.000 1.993 224 Q HA -0.241 4.100 4.340 0.002 0.000 0.202 224 Q C 2.236 178.225 176.000 -0.018 0.000 0.984 224 Q CA 1.751 57.515 55.803 -0.065 0.000 0.837 224 Q CB -0.864 27.782 28.738 -0.155 0.000 0.902 224 Q HN 0.377 nan 8.270 nan 0.000 0.423 225 E N 1.002 121.190 120.200 -0.020 0.000 2.114 225 E HA -0.195 4.156 4.350 0.002 0.000 0.199 225 E C 1.523 178.146 176.600 0.039 0.000 1.008 225 E CA 1.519 57.928 56.400 0.015 0.000 0.810 225 E CB -0.024 29.684 29.700 0.013 0.000 0.739 225 E HN 0.185 nan 8.360 nan 0.000 0.456 226 R N -0.313 120.200 120.500 0.021 0.000 2.317 226 R HA 0.054 4.395 4.340 0.002 0.000 0.208 226 R C 0.132 176.429 176.300 -0.006 0.000 0.914 226 R CA 0.649 56.761 56.100 0.020 0.000 1.060 226 R CB 0.133 30.433 30.300 -0.000 0.000 1.015 226 R HN 0.157 nan 8.270 nan 0.000 0.498 227 D N 0.016 120.416 120.400 -0.001 0.000 2.837 227 D HA -0.196 4.446 4.640 0.002 0.000 0.230 227 D C 0.471 176.768 176.300 -0.005 0.000 1.152 227 D CA 0.469 54.469 54.000 0.000 0.000 0.736 227 D CB -0.967 39.827 40.800 -0.011 0.000 1.084 227 D HN 0.257 nan 8.370 nan 0.000 0.429 228 L N -0.487 120.738 121.223 0.003 0.000 2.141 228 L HA -0.095 4.246 4.340 0.002 0.000 0.209 228 L C 2.592 179.583 176.870 0.202 0.000 1.094 228 L CA 0.715 55.590 54.840 0.059 0.000 0.763 228 L CB -0.318 41.621 42.059 -0.199 0.000 0.908 228 L HN 0.275 nan 8.230 nan 0.000 0.437 229 L N -0.010 121.347 121.223 0.223 0.000 2.013 229 L HA -0.286 4.055 4.340 0.002 0.000 0.212 229 L C 2.742 179.688 176.870 0.127 0.000 1.073 229 L CA 1.604 56.574 54.840 0.217 0.000 0.753 229 L CB -0.447 41.710 42.059 0.164 0.000 0.890 229 L HN 0.258 nan 8.230 nan 0.000 0.432 230 K N -0.495 119.941 120.400 0.061 0.000 1.991 230 K HA -0.143 4.179 4.320 0.002 0.000 0.207 230 K C 2.031 178.605 176.600 -0.044 0.000 1.045 230 K CA 1.845 58.140 56.287 0.013 0.000 0.937 230 K CB -0.124 32.371 32.500 -0.007 0.000 0.720 230 K HN 0.165 nan 8.250 nan 0.000 0.438 231 T N 0.413 114.885 114.554 -0.137 0.000 2.760 231 T HA -0.165 4.186 4.350 0.002 0.000 0.269 231 T C 0.911 175.292 174.700 -0.531 0.000 1.047 231 T CA 1.460 63.332 62.100 -0.380 0.000 1.139 231 T CB -0.184 68.335 68.868 -0.580 0.000 0.855 231 T HN 0.177 nan 8.240 nan 0.000 0.471 232 F N 0.297 120.278 119.950 0.052 0.000 2.683 232 F HA 0.380 4.909 4.527 0.003 0.000 0.306 232 F C 0.363 176.202 175.800 0.065 0.000 1.102 232 F CA -0.881 57.160 58.000 0.068 0.000 1.244 232 F CB 0.263 39.325 39.000 0.103 0.000 1.029 232 F HN -0.238 nan 8.300 nan 0.000 0.545 233 K N 1.302 121.794 120.400 0.152 0.000 3.451 233 K HA -0.199 4.122 4.320 0.002 0.000 0.273 233 K C -0.486 176.185 176.600 0.119 0.000 0.944 233 K CA 0.567 56.920 56.287 0.110 0.000 0.734 233 K CB -2.122 30.429 32.500 0.085 0.000 1.437 233 K HN 0.419 nan 8.250 nan 0.000 0.454 234 I N 1.425 122.078 120.570 0.138 0.000 2.312 234 I HA 0.145 4.316 4.170 0.002 0.000 0.291 234 I C -1.835 174.322 176.117 0.066 0.000 1.031 234 I CA -2.347 59.011 61.300 0.097 0.000 1.293 234 I CB 0.912 38.992 38.000 0.133 0.000 1.403 234 I HN -0.130 nan 8.210 nan 0.000 0.484 235 P HA 0.032 nan 4.420 nan 0.000 0.265 235 P C 1.099 178.416 177.300 0.028 0.000 1.222 235 P CA -0.100 63.018 63.100 0.030 0.000 0.767 235 P CB 0.789 32.499 31.700 0.017 0.000 0.801 236 V N 3.985 123.928 119.914 0.049 0.000 2.317 236 V HA -0.315 3.806 4.120 0.002 0.000 0.251 236 V C 2.015 178.122 176.094 0.020 0.000 1.065 236 V CA 2.462 64.799 62.300 0.063 0.000 1.049 236 V CB -1.049 30.829 31.823 0.091 0.000 0.651 236 V HN 0.644 nan 8.190 nan 0.000 0.450 237 D N -0.756 119.650 120.400 0.009 0.000 2.144 237 D HA -0.189 4.452 4.640 0.002 0.000 0.199 237 D C 1.923 178.220 176.300 -0.005 0.000 0.984 237 D CA 1.840 55.836 54.000 -0.006 0.000 0.834 237 D CB -0.485 40.315 40.800 -0.001 0.000 0.955 237 D HN 0.444 nan 8.370 nan 0.000 0.465 238 T N 1.507 116.059 114.554 -0.002 0.000 2.737 238 T HA -0.067 4.285 4.350 0.002 0.000 0.265 238 T C 2.040 176.735 174.700 -0.008 0.000 1.038 238 T CA 0.288 62.384 62.100 -0.006 0.000 1.144 238 T CB -0.310 68.543 68.868 -0.024 0.000 0.866 238 T HN 0.131 nan 8.240 nan 0.000 0.434 239 L N 0.269 121.470 121.223 -0.036 0.000 1.989 239 L HA -0.140 4.201 4.340 0.002 0.000 0.211 239 L C 2.307 179.163 176.870 -0.024 0.000 1.071 239 L CA 1.648 56.445 54.840 -0.072 0.000 0.749 239 L CB -0.349 41.647 42.059 -0.105 0.000 0.890 239 L HN 0.226 nan 8.230 nan 0.000 0.431 240 I N -0.335 120.214 120.570 -0.035 0.000 2.286 240 I HA -0.276 3.895 4.170 0.002 0.000 0.248 240 I C 2.486 178.587 176.117 -0.026 0.000 1.115 240 I CA 1.530 62.797 61.300 -0.056 0.000 1.392 240 I CB -0.753 37.185 38.000 -0.103 0.000 1.065 240 I HN 0.218 nan 8.210 nan 0.000 0.418 241 T N -0.595 113.959 114.554 0.000 0.000 2.720 241 T HA -0.254 4.098 4.350 0.002 0.000 0.268 241 T C 1.832 176.551 174.700 0.032 0.000 1.037 241 T CA 1.751 63.861 62.100 0.015 0.000 1.144 241 T CB -0.486 68.400 68.868 0.030 0.000 0.864 241 T HN 0.336 nan 8.240 nan 0.000 0.444 242 Y N 1.755 122.027 120.300 -0.046 0.000 2.133 242 Y HA -0.023 4.528 4.550 0.002 0.000 0.287 242 Y C 2.082 177.972 175.900 -0.016 0.000 1.134 242 Y CA 1.020 59.101 58.100 -0.033 0.000 1.133 242 Y CB -0.630 37.790 38.460 -0.066 0.000 0.987 242 Y HN 0.085 nan 8.280 nan 0.000 0.502 243 L N -0.640 120.547 121.223 -0.060 0.000 2.043 243 L HA -0.342 4.000 4.340 0.002 0.000 0.212 243 L C 2.535 179.327 176.870 -0.130 0.000 1.075 243 L CA 1.515 56.288 54.840 -0.111 0.000 0.752 243 L CB -0.654 41.377 42.059 -0.046 0.000 0.891 243 L HN 0.347 nan 8.230 nan 0.000 0.432 244 M N -0.724 118.822 119.600 -0.090 0.000 2.065 244 M HA -0.172 4.310 4.480 0.002 0.000 0.259 244 M C 2.407 178.677 176.300 -0.050 0.000 1.069 244 M CA 2.127 57.392 55.300 -0.058 0.000 1.110 244 M CB -1.474 31.102 32.600 -0.039 0.000 1.328 244 M HN 0.284 nan 8.290 nan 0.000 0.405 245 T N 1.457 115.961 114.554 -0.084 0.000 2.708 245 T HA -0.142 4.209 4.350 0.002 0.000 0.266 245 T C 1.859 176.560 174.700 0.001 0.000 1.037 245 T CA 1.296 63.382 62.100 -0.024 0.000 1.146 245 T CB -0.540 68.282 68.868 -0.078 0.000 0.865 245 T HN 0.227 nan 8.240 nan 0.000 0.435 246 L N 1.485 122.545 121.223 -0.273 0.000 1.970 246 L HA -0.103 4.238 4.340 0.002 0.000 0.212 246 L C 2.502 179.425 176.870 0.088 0.000 1.071 246 L CA 2.124 56.826 54.840 -0.229 0.000 0.751 246 L CB -0.801 41.005 42.059 -0.421 0.000 0.889 246 L HN 0.279 nan 8.230 nan 0.000 0.432 247 E N -0.848 119.397 120.200 0.075 0.000 2.130 247 E HA -0.273 4.078 4.350 0.002 0.000 0.196 247 E C 1.776 178.487 176.600 0.185 0.000 0.998 247 E CA 1.617 58.110 56.400 0.154 0.000 0.806 247 E CB -0.122 29.589 29.700 0.019 0.000 0.738 247 E HN 0.570 nan 8.360 nan 0.000 0.459 248 D N -0.563 119.908 120.400 0.118 0.000 2.218 248 D HA -0.138 4.504 4.640 0.002 0.000 0.204 248 D C 1.143 177.458 176.300 0.025 0.000 0.976 248 D CA 1.018 55.053 54.000 0.058 0.000 0.853 248 D CB -0.193 40.611 40.800 0.008 0.000 0.939 248 D HN 0.395 nan 8.370 nan 0.000 0.481 249 H N -1.630 117.466 119.070 0.043 0.000 2.547 249 H HA 0.091 4.649 4.556 0.002 0.000 0.266 249 H C -0.336 175.008 175.328 0.027 0.000 0.988 249 H CA 0.093 56.154 56.048 0.021 0.000 1.147 249 H CB -0.235 29.485 29.762 -0.071 0.000 1.365 249 H HN 0.129 nan 8.280 nan 0.000 0.589 250 Y N 0.945 121.336 120.300 0.151 0.000 2.327 250 Y HA 0.115 4.666 4.550 0.002 0.000 0.336 250 Y C 0.506 176.534 175.900 0.214 0.000 1.035 250 Y CA -0.575 57.601 58.100 0.127 0.000 1.165 250 Y CB 0.333 38.816 38.460 0.040 0.000 1.181 250 Y HN 0.265 nan 8.280 nan 0.000 0.494 251 H N 2.323 121.500 119.070 0.178 0.000 3.004 251 H HA 0.074 4.631 4.556 0.002 0.000 0.316 251 H C 0.593 175.988 175.328 0.110 0.000 1.014 251 H CA 0.041 56.161 56.048 0.120 0.000 1.454 251 H CB 1.144 30.979 29.762 0.121 0.000 1.472 251 H HN 0.966 nan 8.280 nan 0.000 0.571 252 A N 3.404 126.330 122.820 0.176 0.000 1.968 252 A HA -0.161 4.160 4.320 0.002 0.000 0.217 252 A C 1.661 179.305 177.584 0.100 0.000 1.169 252 A CA 1.184 53.286 52.037 0.108 0.000 0.638 252 A CB -0.068 18.966 19.000 0.056 0.000 0.812 252 A HN 0.847 nan 8.150 nan 0.000 0.446 253 D N -0.355 120.109 120.400 0.107 0.000 2.323 253 D HA 0.096 4.737 4.640 0.002 0.000 0.239 253 D C -0.150 176.222 176.300 0.120 0.000 1.129 253 D CA 0.064 54.118 54.000 0.091 0.000 0.865 253 D CB -0.387 40.453 40.800 0.068 0.000 0.913 253 D HN 0.098 nan 8.370 nan 0.000 0.517 254 V N 1.144 121.149 119.914 0.152 0.000 2.347 254 V HA 0.451 4.573 4.120 0.002 0.000 0.280 254 V C 1.457 177.613 176.094 0.104 0.000 1.021 254 V CA -0.389 61.997 62.300 0.145 0.000 0.847 254 V CB 0.981 32.913 31.823 0.182 0.000 0.990 254 V HN 0.198 nan 8.190 nan 0.000 0.444 255 A N 4.239 127.108 122.820 0.082 0.000 1.908 255 A HA -0.205 4.116 4.320 0.002 0.000 0.218 255 A C 1.772 179.409 177.584 0.089 0.000 1.181 255 A CA 2.235 54.311 52.037 0.066 0.000 0.627 255 A CB -0.338 18.685 19.000 0.038 0.000 0.818 255 A HN 0.913 nan 8.150 nan 0.000 0.445 256 Y N -1.253 118.993 120.300 -0.090 0.000 2.569 256 Y HA 0.210 4.762 4.550 0.002 0.000 0.278 256 Y C 0.677 176.388 175.900 -0.315 0.000 1.130 256 Y CA 0.355 58.335 58.100 -0.200 0.000 1.280 256 Y CB 0.218 38.398 38.460 -0.466 0.000 1.379 256 Y HN 0.355 nan 8.280 nan 0.000 0.508 257 H N 2.248 121.297 119.070 -0.035 0.000 3.195 257 H HA 0.188 4.745 4.556 0.002 0.000 0.241 257 H C -0.809 174.528 175.328 0.015 0.000 1.823 257 H CA 0.102 56.051 56.048 -0.165 0.000 1.466 257 H CB -0.979 28.431 29.762 -0.586 0.000 1.819 257 H HN 0.402 nan 8.280 nan 0.000 0.575 258 N N -0.647 118.102 118.700 0.083 0.000 3.229 258 N HA 0.044 4.786 4.740 0.002 0.000 0.315 258 N C 0.895 176.267 175.510 -0.229 0.000 1.520 258 N CA -0.986 52.140 53.050 0.126 0.000 0.769 258 N CB 0.362 38.899 38.487 0.084 0.000 1.766 258 N HN 0.150 nan 8.380 nan 0.000 0.618 259 N N 0.103 118.612 118.700 -0.318 0.000 2.364 259 N HA -0.134 4.607 4.740 0.002 0.000 0.183 259 N C 1.034 176.324 175.510 -0.367 0.000 1.022 259 N CA 1.172 53.872 53.050 -0.583 0.000 0.883 259 N CB -0.365 37.956 38.487 -0.277 0.000 0.965 259 N HN 0.670 nan 8.380 nan 0.000 0.438 260 I N 0.337 120.794 120.570 -0.188 0.000 2.286 260 I HA -0.189 3.982 4.170 0.002 0.000 0.245 260 I C 2.640 178.710 176.117 -0.079 0.000 1.104 260 I CA 1.118 62.341 61.300 -0.128 0.000 1.397 260 I CB -0.541 37.406 38.000 -0.088 0.000 1.072 260 I HN 0.141 nan 8.210 nan 0.000 0.417 261 H N 1.766 120.721 119.070 -0.193 0.000 2.319 261 H HA -0.149 4.408 4.556 0.002 0.000 0.299 261 H C 2.181 177.319 175.328 -0.318 0.000 1.092 261 H CA 1.867 57.666 56.048 -0.414 0.000 1.302 261 H CB -0.168 29.233 29.762 -0.602 0.000 1.373 261 H HN 0.258 nan 8.280 nan 0.000 0.497 262 A N 1.074 123.594 122.820 -0.500 0.000 1.892 262 A HA -0.157 4.164 4.320 0.002 0.000 0.218 262 A C 2.695 180.066 177.584 -0.355 0.000 1.188 262 A CA 2.331 54.080 52.037 -0.480 0.000 0.631 262 A CB -1.551 16.955 19.000 -0.824 0.000 0.822 262 A HN 0.669 nan 8.150 nan 0.000 0.447 263 A N -0.364 122.260 122.820 -0.326 0.000 1.933 263 A HA -0.203 4.119 4.320 0.002 0.000 0.218 263 A C 1.862 179.314 177.584 -0.220 0.000 1.175 263 A CA 2.245 54.148 52.037 -0.224 0.000 0.628 263 A CB -0.664 18.221 19.000 -0.192 0.000 0.814 263 A HN 0.563 nan 8.150 nan 0.000 0.444 264 D N -0.441 119.796 120.400 -0.271 0.000 2.117 264 D HA -0.108 4.533 4.640 0.002 0.000 0.198 264 D C 1.799 177.898 176.300 -0.337 0.000 0.982 264 D CA 1.556 55.383 54.000 -0.287 0.000 0.828 264 D CB -0.129 40.498 40.800 -0.289 0.000 0.967 264 D HN 0.150 nan 8.370 nan 0.000 0.464 265 V N -0.080 119.583 119.914 -0.419 0.000 2.427 265 V HA -0.179 3.942 4.120 0.002 0.000 0.248 265 V C 2.636 178.592 176.094 -0.230 0.000 1.051 265 V CA 1.101 63.174 62.300 -0.378 0.000 1.048 265 V CB -0.313 31.193 31.823 -0.528 0.000 0.666 265 V HN 0.130 nan 8.190 nan 0.000 0.456 266 V N -0.240 119.568 119.914 -0.177 0.000 2.261 266 V HA -0.300 3.822 4.120 0.002 0.000 0.246 266 V C 2.547 178.627 176.094 -0.024 0.000 1.047 266 V CA 2.313 64.568 62.300 -0.075 0.000 1.015 266 V CB -0.682 31.110 31.823 -0.051 0.000 0.642 266 V HN 0.535 nan 8.190 nan 0.000 0.446 267 Q N -0.011 119.754 119.800 -0.058 0.000 2.124 267 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 267 Q C 2.380 178.402 176.000 0.035 0.000 0.977 267 Q CA 2.250 58.055 55.803 0.004 0.000 0.850 267 Q CB -0.195 28.505 28.738 -0.063 0.000 0.901 267 Q HN 0.667 nan 8.270 nan 0.000 0.429 268 S N -0.109 115.533 115.700 -0.096 0.000 2.368 268 S HA -0.089 4.383 4.470 0.002 0.000 0.224 268 S C 1.973 176.655 174.600 0.136 0.000 1.029 268 S CA 1.522 59.679 58.200 -0.070 0.000 0.988 268 S CB -0.337 62.702 63.200 -0.268 0.000 0.838 268 S HN 0.451 nan 8.310 nan 0.000 0.462 269 T N 0.817 115.392 114.554 0.035 0.000 2.746 269 T HA -0.153 4.198 4.350 0.002 0.000 0.267 269 T C 1.722 176.475 174.700 0.087 0.000 1.039 269 T CA 1.768 63.881 62.100 0.022 0.000 1.142 269 T CB -0.464 68.385 68.868 -0.032 0.000 0.866 269 T HN 0.576 nan 8.240 nan 0.000 0.444 270 H N 1.048 120.137 119.070 0.032 0.000 2.319 270 H HA -0.057 4.500 4.556 0.002 0.000 0.299 270 H C 1.976 177.363 175.328 0.099 0.000 1.092 270 H CA 1.668 57.746 56.048 0.051 0.000 1.302 270 H CB -0.638 29.149 29.762 0.042 0.000 1.373 270 H HN 0.156 nan 8.280 nan 0.000 0.497 271 V N 0.591 120.518 119.914 0.021 0.000 2.358 271 V HA -0.210 3.912 4.120 0.002 0.000 0.246 271 V C 2.788 178.933 176.094 0.085 0.000 1.047 271 V CA 1.708 64.034 62.300 0.044 0.000 1.035 271 V CB -0.635 31.399 31.823 0.351 0.000 0.658 271 V HN 0.397 nan 8.190 nan 0.000 0.452 272 L N -0.706 120.618 121.223 0.169 0.000 2.083 272 L HA -0.180 4.162 4.340 0.002 0.000 0.209 272 L C 2.406 179.372 176.870 0.160 0.000 1.083 272 L CA 1.407 56.345 54.840 0.163 0.000 0.752 272 L CB -0.503 41.608 42.059 0.087 0.000 0.899 272 L HN 0.310 nan 8.230 nan 0.000 0.433 273 L N -0.869 120.404 121.223 0.084 0.000 2.131 273 L HA -0.178 4.163 4.340 0.002 0.000 0.210 273 L C 2.232 179.159 176.870 0.096 0.000 1.092 273 L CA 0.921 55.817 54.840 0.093 0.000 0.759 273 L CB -0.258 41.821 42.059 0.034 0.000 0.903 273 L HN 0.189 nan 8.230 nan 0.000 0.435 274 S N -1.616 114.093 115.700 0.015 0.000 2.593 274 S HA -0.033 4.438 4.470 0.002 0.000 0.217 274 S C 0.914 175.535 174.600 0.035 0.000 0.966 274 S CA 0.032 58.233 58.200 0.002 0.000 0.914 274 S CB -0.259 62.891 63.200 -0.084 0.000 0.776 274 S HN 0.370 nan 8.310 nan 0.000 0.523 275 T N 3.116 117.717 114.554 0.077 0.000 2.946 275 T HA 0.077 4.428 4.350 0.002 0.000 0.311 275 T C -1.657 173.065 174.700 0.037 0.000 1.063 275 T CA -1.373 60.766 62.100 0.065 0.000 1.139 275 T CB 0.639 69.579 68.868 0.120 0.000 0.994 275 T HN -0.006 nan 8.240 nan 0.000 0.547 276 P HA -0.112 nan 4.420 nan 0.000 0.216 276 P C 1.293 178.581 177.300 -0.020 0.000 1.157 276 P CA 1.544 64.638 63.100 -0.009 0.000 0.880 276 P CB -0.066 31.621 31.700 -0.022 0.000 0.791 277 A N -1.203 121.596 122.820 -0.036 0.000 2.131 277 A HA -0.122 4.199 4.320 0.002 0.000 0.220 277 A C 1.720 179.266 177.584 -0.063 0.000 1.158 277 A CA 1.262 53.261 52.037 -0.063 0.000 0.665 277 A CB -1.339 17.597 19.000 -0.106 0.000 0.795 277 A HN 0.197 nan 8.150 nan 0.000 0.460 278 L N -0.329 120.884 121.223 -0.018 0.000 3.017 278 L HA 0.193 4.535 4.340 0.002 0.000 0.255 278 L C 0.162 177.029 176.870 -0.006 0.000 1.247 278 L CA -0.488 54.347 54.840 -0.008 0.000 1.038 278 L CB 0.051 42.200 42.059 0.149 0.000 1.380 278 L HN 0.203 nan 8.230 nan 0.000 0.548 279 E N 1.884 122.073 120.200 -0.019 0.000 2.606 279 E HA 0.090 4.441 4.350 0.002 0.000 0.248 279 E C 1.142 177.724 176.600 -0.031 0.000 1.005 279 E CA 0.805 57.198 56.400 -0.012 0.000 0.946 279 E CB 0.418 30.106 29.700 -0.019 0.000 0.928 279 E HN 0.351 nan 8.360 nan 0.000 0.494 280 A N 3.174 125.992 122.820 -0.003 0.000 2.771 280 A HA -0.241 4.080 4.320 0.002 0.000 0.294 280 A C 1.221 178.764 177.584 -0.067 0.000 1.500 280 A CA 1.007 53.038 52.037 -0.010 0.000 0.829 280 A CB -2.017 16.975 19.000 -0.014 0.000 0.998 280 A HN 0.452 nan 8.150 nan 0.000 0.526 281 V N -2.093 117.730 119.914 -0.151 0.000 2.535 281 V HA 0.096 4.218 4.120 0.002 0.000 0.246 281 V C 1.056 176.874 176.094 -0.460 0.000 1.045 281 V CA 1.614 63.688 62.300 -0.375 0.000 1.058 281 V CB -0.372 31.074 31.823 -0.628 0.000 0.689 281 V HN 0.545 nan 8.190 nan 0.000 0.461 282 F N 0.714 120.683 119.950 0.031 0.000 2.422 282 F HA 0.497 5.025 4.527 0.002 0.000 0.333 282 F C 0.971 176.802 175.800 0.053 0.000 1.095 282 F CA -1.002 57.025 58.000 0.045 0.000 1.038 282 F CB 0.958 39.990 39.000 0.053 0.000 1.156 282 F HN -0.065 nan 8.300 nan 0.000 0.483 283 T N -2.151 112.560 114.554 0.263 0.000 2.788 283 T HA 0.100 4.451 4.350 0.002 0.000 0.287 283 T C 0.830 175.655 174.700 0.209 0.000 1.007 283 T CA -0.663 61.548 62.100 0.185 0.000 1.005 283 T CB 0.738 69.706 68.868 0.167 0.000 1.012 283 T HN 0.545 nan 8.240 nan 0.000 0.530 284 D N -0.042 120.474 120.400 0.195 0.000 2.178 284 D HA -0.068 4.574 4.640 0.002 0.000 0.202 284 D C 1.895 178.448 176.300 0.422 0.000 0.974 284 D CA 0.676 54.832 54.000 0.261 0.000 0.841 284 D CB -0.114 40.771 40.800 0.141 0.000 0.953 284 D HN 0.373 nan 8.370 nan 0.000 0.478 285 L N 1.487 122.948 121.223 0.397 0.000 2.056 285 L HA -0.129 4.212 4.340 0.002 0.000 0.207 285 L C 1.986 178.903 176.870 0.079 0.000 1.078 285 L CA 1.650 56.606 54.840 0.194 0.000 0.749 285 L CB -0.336 41.809 42.059 0.144 0.000 0.901 285 L HN -0.070 nan 8.230 nan 0.000 0.433 286 E N -0.534 119.747 120.200 0.135 0.000 2.072 286 E HA -0.216 4.135 4.350 0.002 0.000 0.191 286 E C 2.276 178.882 176.600 0.010 0.000 0.985 286 E CA 1.546 58.002 56.400 0.093 0.000 0.801 286 E CB -0.205 29.616 29.700 0.202 0.000 0.750 286 E HN 0.531 nan 8.360 nan 0.000 0.452 287 I N 0.808 121.414 120.570 0.060 0.000 2.226 287 I HA -0.249 3.923 4.170 0.002 0.000 0.245 287 I C 2.460 178.585 176.117 0.013 0.000 1.100 287 I CA 0.527 61.841 61.300 0.022 0.000 1.374 287 I CB -0.143 37.909 38.000 0.087 0.000 1.057 287 I HN 0.133 nan 8.210 nan 0.000 0.413 288 L N 1.272 122.512 121.223 0.027 0.000 2.017 288 L HA -0.177 4.165 4.340 0.002 0.000 0.208 288 L C 2.595 179.501 176.870 0.061 0.000 1.073 288 L CA 2.229 57.056 54.840 -0.020 0.000 0.745 288 L CB -0.839 41.108 42.059 -0.186 0.000 0.894 288 L HN 0.193 nan 8.230 nan 0.000 0.432 289 A N -0.382 122.451 122.820 0.021 0.000 1.883 289 A HA -0.176 4.146 4.320 0.002 0.000 0.217 289 A C 2.470 180.120 177.584 0.109 0.000 1.186 289 A CA 2.239 54.322 52.037 0.077 0.000 0.624 289 A CB -1.344 17.675 19.000 0.031 0.000 0.822 289 A HN 0.621 nan 8.150 nan 0.000 0.444 290 A N -0.165 122.668 122.820 0.020 0.000 1.883 290 A HA -0.110 4.212 4.320 0.002 0.000 0.217 290 A C 2.152 179.752 177.584 0.027 0.000 1.186 290 A CA 1.640 53.664 52.037 -0.022 0.000 0.624 290 A CB -0.629 18.298 19.000 -0.122 0.000 0.822 290 A HN 0.519 nan 8.150 nan 0.000 0.444 291 I N -2.072 118.540 120.570 0.071 0.000 2.252 291 I HA -0.193 3.978 4.170 0.002 0.000 0.245 291 I C 2.361 178.602 176.117 0.206 0.000 1.102 291 I CA 1.438 62.810 61.300 0.120 0.000 1.385 291 I CB -0.347 37.722 38.000 0.115 0.000 1.064 291 I HN 0.431 nan 8.210 nan 0.000 0.414 292 F N 1.990 122.027 119.950 0.145 0.000 2.134 292 F HA -0.179 4.349 4.527 0.003 0.000 0.299 292 F C 2.472 178.335 175.800 0.105 0.000 1.097 292 F CA 1.256 59.371 58.000 0.192 0.000 1.264 292 F CB -0.400 38.761 39.000 0.268 0.000 1.001 292 F HN -0.009 nan 8.300 nan 0.000 0.479 293 A N -0.437 122.398 122.820 0.025 0.000 1.908 293 A HA -0.185 4.137 4.320 0.002 0.000 0.218 293 A C 2.384 179.917 177.584 -0.085 0.000 1.181 293 A CA 2.131 54.120 52.037 -0.080 0.000 0.627 293 A CB -1.311 17.701 19.000 0.020 0.000 0.818 293 A HN 0.438 nan 8.150 nan 0.000 0.445 294 S N -0.047 115.622 115.700 -0.051 0.000 2.359 294 S HA -0.089 4.382 4.470 0.002 0.000 0.224 294 S C 2.335 176.945 174.600 0.018 0.000 1.035 294 S CA 1.293 59.456 58.200 -0.060 0.000 1.018 294 S CB -0.586 62.563 63.200 -0.085 0.000 0.876 294 S HN 0.839 nan 8.310 nan 0.000 0.448 295 A N 1.720 124.516 122.820 -0.041 0.000 1.948 295 A HA -0.104 4.217 4.320 0.002 0.000 0.220 295 A C 2.085 179.652 177.584 -0.028 0.000 1.177 295 A CA 1.731 53.741 52.037 -0.045 0.000 0.636 295 A CB -0.773 18.211 19.000 -0.026 0.000 0.815 295 A HN 0.717 nan 8.150 nan 0.000 0.449 296 I N -3.686 116.771 120.570 -0.188 0.000 3.956 296 I HA 0.074 4.245 4.170 0.002 0.000 0.333 296 I C 1.903 177.938 176.117 -0.137 0.000 1.302 296 I CA 0.713 61.899 61.300 -0.191 0.000 1.122 296 I CB -0.536 37.200 38.000 -0.440 0.000 1.013 296 I HN 0.493 nan 8.210 nan 0.000 0.405 297 H N 1.195 120.189 119.070 -0.126 0.000 2.496 297 H HA -0.198 4.359 4.556 0.002 0.000 0.296 297 H C 0.114 175.290 175.328 -0.252 0.000 1.107 297 H CA 1.876 57.864 56.048 -0.099 0.000 1.263 297 H CB -0.149 29.582 29.762 -0.052 0.000 1.369 297 H HN 0.446 nan 8.280 nan 0.000 0.541 298 D N 0.692 120.565 120.400 -0.878 0.000 2.562 298 D HA 0.102 4.744 4.640 0.002 0.000 0.246 298 D C -0.057 175.740 176.300 -0.839 0.000 1.347 298 D CA -0.271 53.029 54.000 -1.167 0.000 0.800 298 D CB 0.805 41.287 40.800 -0.529 0.000 1.111 298 D HN 0.126 nan 8.370 nan 0.000 0.508 299 V N 1.624 121.036 119.914 -0.836 0.000 2.720 299 V HA -0.074 4.047 4.120 0.002 0.000 0.307 299 V C 0.702 176.534 176.094 -0.437 0.000 1.071 299 V CA 1.089 62.689 62.300 -1.167 0.000 1.199 299 V CB 0.572 31.924 31.823 -0.785 0.000 0.900 299 V HN 0.410 nan 8.190 nan 0.000 0.494 300 D N 2.918 123.069 120.400 -0.414 0.000 2.870 300 D HA -0.222 4.419 4.640 0.002 0.000 0.228 300 D C 0.055 176.274 176.300 -0.136 0.000 1.147 300 D CA 1.294 55.232 54.000 -0.102 0.000 0.757 300 D CB -1.414 39.461 40.800 0.125 0.000 1.091 300 D HN 0.907 nan 8.370 nan 0.000 0.429 301 H N 0.027 118.935 119.070 -0.269 0.000 2.848 301 H HA 0.180 4.737 4.556 0.002 0.000 0.317 301 H C -1.478 173.645 175.328 -0.341 0.000 1.046 301 H CA -0.751 55.241 56.048 -0.093 0.000 1.470 301 H CB 1.321 31.078 29.762 -0.008 0.000 1.483 301 H HN 0.122 nan 8.280 nan 0.000 0.548 302 P HA 0.049 nan 4.420 nan 0.000 0.241 302 P C 0.669 178.120 177.300 0.252 0.000 1.191 302 P CA 1.326 64.517 63.100 0.153 0.000 0.771 302 P CB 0.586 32.356 31.700 0.117 0.000 0.929 303 G N -0.443 108.616 108.800 0.433 0.000 2.175 303 G HA2 -0.172 3.790 3.960 0.002 0.000 0.244 303 G HA3 -0.172 3.790 3.960 0.002 0.000 0.244 303 G C 0.069 175.060 174.900 0.152 0.000 0.982 303 G CA 0.074 45.317 45.100 0.238 0.000 0.641 303 G HN 0.544 nan 8.290 nan 0.000 0.527 304 V N -1.253 118.743 119.914 0.136 0.000 2.960 304 V HA 0.952 5.073 4.120 0.002 0.000 0.315 304 V C 0.685 176.831 176.094 0.087 0.000 1.087 304 V CA -0.142 62.131 62.300 -0.044 0.000 0.982 304 V CB 1.509 33.142 31.823 -0.318 0.000 1.039 304 V HN 1.372 nan 8.190 nan 0.000 0.437 305 S N 1.475 117.216 115.700 0.068 0.000 2.624 305 S HA 0.247 4.718 4.470 0.002 0.000 0.263 305 S C 0.759 175.415 174.600 0.092 0.000 1.287 305 S CA -0.097 58.149 58.200 0.078 0.000 0.990 305 S CB 0.491 63.711 63.200 0.032 0.000 0.950 305 S HN 0.792 nan 8.310 nan 0.000 0.561 306 N N 0.701 119.428 118.700 0.045 0.000 2.120 306 N HA -0.127 4.614 4.740 0.002 0.000 0.188 306 N C 1.742 177.282 175.510 0.050 0.000 1.024 306 N CA 1.395 54.461 53.050 0.027 0.000 0.852 306 N CB -0.753 37.740 38.487 0.010 0.000 1.003 306 N HN 0.764 nan 8.380 nan 0.000 0.424 307 Q N 0.179 120.013 119.800 0.056 0.000 2.135 307 Q HA -0.057 4.284 4.340 0.002 0.000 0.204 307 Q C 1.836 177.875 176.000 0.064 0.000 0.981 307 Q CA 1.183 57.013 55.803 0.044 0.000 0.856 307 Q CB -0.554 28.204 28.738 0.034 0.000 0.902 307 Q HN 0.404 nan 8.270 nan 0.000 0.425 308 F N -0.221 119.714 119.950 -0.026 0.000 2.102 308 F HA -0.146 4.382 4.527 0.002 0.000 0.298 308 F C 1.590 177.382 175.800 -0.014 0.000 1.105 308 F CA 1.356 59.346 58.000 -0.016 0.000 1.239 308 F CB -0.176 38.819 39.000 -0.008 0.000 0.991 308 F HN 0.092 nan 8.300 nan 0.000 0.474 309 L N -0.000 121.318 121.223 0.159 0.000 2.079 309 L HA -0.260 4.081 4.340 0.002 0.000 0.210 309 L C 2.394 179.227 176.870 -0.061 0.000 1.081 309 L CA 1.367 56.234 54.840 0.045 0.000 0.752 309 L CB -0.670 41.428 42.059 0.064 0.000 0.896 309 L HN 0.255 nan 8.230 nan 0.000 0.433 310 I N -0.427 120.114 120.570 -0.048 0.000 2.233 310 I HA -0.226 3.945 4.170 0.002 0.000 0.243 310 I C 2.127 178.184 176.117 -0.101 0.000 1.093 310 I CA 0.953 62.220 61.300 -0.055 0.000 1.380 310 I CB -0.370 37.614 38.000 -0.026 0.000 1.067 310 I HN 0.304 nan 8.210 nan 0.000 0.413 311 N N 0.529 119.144 118.700 -0.142 0.000 2.223 311 N HA -0.132 4.610 4.740 0.002 0.000 0.185 311 N C 1.698 177.064 175.510 -0.240 0.000 1.016 311 N CA 1.916 54.863 53.050 -0.172 0.000 0.863 311 N CB -0.526 37.858 38.487 -0.172 0.000 0.983 311 N HN 0.448 nan 8.380 nan 0.000 0.429 312 T N -1.672 112.662 114.554 -0.367 0.000 3.144 312 T HA 0.093 4.445 4.350 0.002 0.000 0.249 312 T C 0.198 174.785 174.700 -0.188 0.000 1.089 312 T CA -0.415 61.472 62.100 -0.354 0.000 0.989 312 T CB -0.253 68.259 68.868 -0.593 0.000 0.992 312 T HN 0.049 nan 8.240 nan 0.000 0.540 313 N N 2.221 120.837 118.700 -0.140 0.000 2.725 313 N HA -0.162 4.580 4.740 0.002 0.000 0.251 313 N C 0.067 175.536 175.510 -0.069 0.000 1.031 313 N CA 1.058 54.056 53.050 -0.085 0.000 0.720 313 N CB -1.903 36.542 38.487 -0.070 0.000 0.930 313 N HN 0.911 nan 8.380 nan 0.000 0.543 314 S N -0.955 114.705 115.700 -0.067 0.000 2.576 314 S HA 0.141 4.612 4.470 0.002 0.000 0.272 314 S C 1.328 175.907 174.600 -0.035 0.000 1.352 314 S CA -0.454 57.723 58.200 -0.038 0.000 1.021 314 S CB 1.683 64.875 63.200 -0.014 0.000 0.887 314 S HN 0.132 nan 8.310 nan 0.000 0.542 315 E N 0.116 120.296 120.200 -0.033 0.000 2.150 315 E HA -0.073 4.279 4.350 0.002 0.000 0.193 315 E C 1.723 178.287 176.600 -0.060 0.000 0.985 315 E CA 0.571 56.944 56.400 -0.045 0.000 0.814 315 E CB -0.386 29.290 29.700 -0.041 0.000 0.752 315 E HN 0.628 nan 8.360 nan 0.000 0.466 316 L N 0.637 121.828 121.223 -0.052 0.000 2.093 316 L HA -0.065 4.277 4.340 0.002 0.000 0.208 316 L C 2.172 179.067 176.870 0.042 0.000 1.085 316 L CA 1.699 56.520 54.840 -0.032 0.000 0.755 316 L CB -0.768 41.243 42.059 -0.079 0.000 0.904 316 L HN 0.017 nan 8.230 nan 0.000 0.435 317 A N -1.222 121.607 122.820 0.015 0.000 1.968 317 A HA -0.140 4.181 4.320 0.002 0.000 0.217 317 A C 2.319 179.908 177.584 0.008 0.000 1.169 317 A CA 1.478 53.534 52.037 0.030 0.000 0.638 317 A CB -0.713 18.287 19.000 -0.001 0.000 0.812 317 A HN 0.438 nan 8.150 nan 0.000 0.446 318 L N -1.205 120.001 121.223 -0.029 0.000 2.046 318 L HA -0.181 4.160 4.340 0.002 0.000 0.208 318 L C 2.638 179.462 176.870 -0.077 0.000 1.077 318 L CA 2.170 56.983 54.840 -0.045 0.000 0.747 318 L CB -0.217 41.811 42.059 -0.052 0.000 0.896 318 L HN 0.560 nan 8.230 nan 0.000 0.432 319 M N -0.796 118.721 119.600 -0.138 0.000 2.080 319 M HA -0.274 4.207 4.480 0.002 0.000 0.260 319 M C 1.194 177.269 176.300 -0.375 0.000 1.068 319 M CA 2.007 57.124 55.300 -0.305 0.000 1.109 319 M CB -0.310 32.006 32.600 -0.473 0.000 1.342 319 M HN 0.190 nan 8.290 nan 0.000 0.405 320 Y N 0.905 121.195 120.300 -0.018 0.000 2.532 320 Y HA 0.309 4.861 4.550 0.002 0.000 0.283 320 Y C 0.247 176.141 175.900 -0.011 0.000 1.181 320 Y CA -0.564 57.530 58.100 -0.010 0.000 1.256 320 Y CB -0.654 37.799 38.460 -0.012 0.000 1.112 320 Y HN 0.363 nan 8.280 nan 0.000 0.521 321 N N 1.331 120.076 118.700 0.075 0.000 2.714 321 N HA -0.245 4.496 4.740 0.002 0.000 0.252 321 N C -0.647 174.895 175.510 0.053 0.000 1.014 321 N CA 1.353 54.430 53.050 0.046 0.000 0.735 321 N CB -1.098 37.413 38.487 0.040 0.000 0.924 321 N HN 0.506 nan 8.380 nan 0.000 0.540 322 D N -2.459 117.974 120.400 0.056 0.000 3.018 322 D HA -0.169 4.472 4.640 0.002 0.000 0.224 322 D C -0.685 175.639 176.300 0.039 0.000 1.185 322 D CA 1.463 55.486 54.000 0.039 0.000 0.858 322 D CB -1.491 39.319 40.800 0.017 0.000 1.112 322 D HN 0.481 nan 8.370 nan 0.000 0.415 323 S N -0.204 115.531 115.700 0.059 0.000 2.461 323 S HA 0.394 4.865 4.470 0.002 0.000 0.322 323 S C 0.450 175.055 174.600 0.009 0.000 1.063 323 S CA -0.434 57.789 58.200 0.039 0.000 1.120 323 S CB 1.820 65.049 63.200 0.050 0.000 0.968 323 S HN 0.176 nan 8.310 nan 0.000 0.467 324 S N 1.275 116.968 115.700 -0.013 0.000 3.559 324 S HA -0.147 4.324 4.470 0.002 0.000 0.369 324 S C 1.447 175.963 174.600 -0.139 0.000 0.987 324 S CA 0.450 58.618 58.200 -0.053 0.000 1.187 324 S CB -1.810 61.359 63.200 -0.051 0.000 0.914 324 S HN 0.634 nan 8.310 nan 0.000 0.480 325 V N 0.501 120.360 119.914 -0.091 0.000 2.231 325 V HA -0.311 3.810 4.120 0.002 0.000 0.250 325 V C 2.273 178.208 176.094 -0.266 0.000 1.058 325 V CA 2.684 64.918 62.300 -0.110 0.000 1.022 325 V CB -0.568 31.250 31.823 -0.008 0.000 0.640 325 V HN 0.676 nan 8.190 nan 0.000 0.445 326 L N -0.679 120.389 121.223 -0.258 0.000 1.994 326 L HA -0.190 4.151 4.340 0.002 0.000 0.208 326 L C 2.676 179.120 176.870 -0.709 0.000 1.071 326 L CA 1.666 56.220 54.840 -0.477 0.000 0.745 326 L CB -0.631 41.195 42.059 -0.388 0.000 0.892 326 L HN 0.311 nan 8.230 nan 0.000 0.431 327 E N 0.070 120.088 120.200 -0.303 0.000 2.097 327 E HA -0.214 4.137 4.350 0.002 0.000 0.196 327 E C 1.980 178.459 176.600 -0.202 0.000 1.000 327 E CA 1.099 57.445 56.400 -0.090 0.000 0.804 327 E CB -0.297 29.418 29.700 0.025 0.000 0.740 327 E HN 0.346 nan 8.360 nan 0.000 0.454 328 N N -0.218 118.262 118.700 -0.368 0.000 2.084 328 N HA -0.181 4.561 4.740 0.002 0.000 0.190 328 N C 1.825 177.072 175.510 -0.438 0.000 1.030 328 N CA 1.299 54.049 53.050 -0.499 0.000 0.849 328 N CB -0.307 37.529 38.487 -1.085 0.000 1.012 328 N HN 0.263 nan 8.380 nan 0.000 0.423 329 H N 1.023 119.725 119.070 -0.614 0.000 2.319 329 H HA -0.082 4.476 4.556 0.002 0.000 0.299 329 H C 1.852 177.077 175.328 -0.171 0.000 1.092 329 H CA 1.852 57.730 56.048 -0.284 0.000 1.302 329 H CB -0.233 29.368 29.762 -0.267 0.000 1.373 329 H HN 0.316 nan 8.280 nan 0.000 0.497 330 H N 0.036 118.979 119.070 -0.210 0.000 2.319 330 H HA -0.137 4.420 4.556 0.002 0.000 0.297 330 H C 2.715 177.915 175.328 -0.214 0.000 1.097 330 H CA 1.548 57.443 56.048 -0.255 0.000 1.285 330 H CB -0.732 28.931 29.762 -0.164 0.000 1.368 330 H HN 0.347 nan 8.280 nan 0.000 0.495 331 L N 0.192 121.415 121.223 0.001 0.000 2.012 331 L HA -0.198 4.143 4.340 0.002 0.000 0.210 331 L C 2.922 179.889 176.870 0.162 0.000 1.073 331 L CA 1.140 56.012 54.840 0.053 0.000 0.748 331 L CB -0.579 41.584 42.059 0.173 0.000 0.891 331 L HN 0.247 nan 8.230 nan 0.000 0.431 332 A N -0.366 122.527 122.820 0.121 0.000 1.865 332 A HA -0.196 4.125 4.320 0.002 0.000 0.217 332 A C 2.311 179.949 177.584 0.091 0.000 1.191 332 A CA 2.205 54.343 52.037 0.167 0.000 0.623 332 A CB -1.005 18.102 19.000 0.177 0.000 0.826 332 A HN 0.208 nan 8.150 nan 0.000 0.444 333 V N -0.068 119.787 119.914 -0.097 0.000 2.295 333 V HA -0.189 3.932 4.120 0.002 0.000 0.246 333 V C 2.846 178.896 176.094 -0.074 0.000 1.049 333 V CA 2.043 64.261 62.300 -0.137 0.000 1.024 333 V CB -1.603 30.044 31.823 -0.294 0.000 0.648 333 V HN 0.633 nan 8.190 nan 0.000 0.447 334 G N -0.865 107.879 108.800 -0.094 0.000 2.442 334 G HA2 -0.245 3.716 3.960 0.002 0.000 0.219 334 G HA3 -0.245 3.716 3.960 0.002 0.000 0.219 334 G C 1.445 176.431 174.900 0.143 0.000 1.141 334 G CA 0.869 45.934 45.100 -0.058 0.000 0.763 334 G HN 0.450 nan 8.290 nan 0.000 0.554 335 F N 0.827 120.900 119.950 0.205 0.000 2.234 335 F HA 0.163 4.691 4.527 0.002 0.000 0.296 335 F C 2.478 178.375 175.800 0.161 0.000 1.089 335 F CA 1.171 59.304 58.000 0.222 0.000 1.343 335 F CB -0.229 38.863 39.000 0.154 0.000 1.040 335 F HN 0.043 nan 8.300 nan 0.000 0.498 336 K N 1.090 121.663 120.400 0.289 0.000 2.063 336 K HA -0.141 4.181 4.320 0.002 0.000 0.208 336 K C 1.869 178.560 176.600 0.152 0.000 1.048 336 K CA 1.495 57.887 56.287 0.174 0.000 0.928 336 K CB -0.754 31.808 32.500 0.104 0.000 0.713 336 K HN 0.261 nan 8.250 nan 0.000 0.442 337 L N 0.459 121.764 121.223 0.138 0.000 2.261 337 L HA -0.160 4.182 4.340 0.002 0.000 0.216 337 L C 2.138 179.192 176.870 0.307 0.000 1.114 337 L CA 0.798 55.721 54.840 0.139 0.000 0.777 337 L CB -0.409 41.655 42.059 0.008 0.000 0.910 337 L HN 0.204 nan 8.230 nan 0.000 0.440 338 L N -0.819 120.611 121.223 0.345 0.000 2.201 338 L HA -0.203 4.139 4.340 0.002 0.000 0.212 338 L C 2.505 179.457 176.870 0.137 0.000 1.105 338 L CA 0.988 55.949 54.840 0.203 0.000 0.775 338 L CB -0.356 41.791 42.059 0.146 0.000 0.913 338 L HN 0.346 nan 8.230 nan 0.000 0.440 339 Q N -0.181 119.701 119.800 0.137 0.000 2.297 339 Q HA -0.082 4.259 4.340 0.002 0.000 0.204 339 Q C 0.661 176.709 176.000 0.080 0.000 0.962 339 Q CA 0.528 56.388 55.803 0.095 0.000 0.879 339 Q CB 0.081 28.872 28.738 0.088 0.000 0.947 339 Q HN 0.586 nan 8.270 nan 0.000 0.462 340 E N 1.163 121.418 120.200 0.093 0.000 3.056 340 E HA -0.049 4.303 4.350 0.002 0.000 0.275 340 E C 0.019 176.658 176.600 0.066 0.000 1.468 340 E CA -0.401 56.045 56.400 0.076 0.000 1.219 340 E CB 0.215 29.963 29.700 0.081 0.000 1.119 340 E HN -0.051 nan 8.360 nan 0.000 0.710 341 E N 2.739 122.972 120.200 0.056 0.000 2.603 341 E HA -0.149 4.202 4.350 0.002 0.000 0.242 341 E C -0.248 176.379 176.600 0.046 0.000 1.083 341 E CA 0.161 56.587 56.400 0.044 0.000 0.950 341 E CB -0.694 29.029 29.700 0.038 0.000 0.952 341 E HN 0.580 nan 8.360 nan 0.000 0.498 342 N N 3.310 122.031 118.700 0.035 0.000 2.693 342 N HA -0.315 4.426 4.740 0.002 0.000 0.255 342 N C -0.222 175.309 175.510 0.035 0.000 0.975 342 N CA 1.175 54.240 53.050 0.026 0.000 0.792 342 N CB -1.860 36.639 38.487 0.018 0.000 0.931 342 N HN 0.420 nan 8.380 nan 0.000 0.541 343 C N -1.333 118.005 119.300 0.063 0.000 2.673 343 C HA 0.104 4.565 4.460 0.002 0.000 0.264 343 C C 1.054 176.049 174.990 0.010 0.000 1.304 343 C CA 0.124 59.223 59.018 0.135 0.000 1.727 343 C CB -1.039 26.841 27.740 0.232 0.000 1.932 343 C HN 0.570 nan 8.230 nan 0.000 0.563 344 D N 1.915 122.293 120.400 -0.037 0.000 2.498 344 D HA 0.065 4.706 4.640 0.002 0.000 0.229 344 D C 1.346 177.514 176.300 -0.221 0.000 1.188 344 D CA -0.119 53.809 54.000 -0.121 0.000 1.028 344 D CB -0.251 40.537 40.800 -0.020 0.000 1.087 344 D HN 0.598 nan 8.370 nan 0.000 0.510 345 I N -1.151 119.125 120.570 -0.489 0.000 2.916 345 I HA -0.070 4.101 4.170 0.002 0.000 0.267 345 I C 0.545 176.348 176.117 -0.524 0.000 1.263 345 I CA 0.644 61.619 61.300 -0.541 0.000 1.471 345 I CB -0.384 37.155 38.000 -0.770 0.000 1.089 345 I HN 0.059 nan 8.210 nan 0.000 0.468 346 F N 2.078 121.921 119.950 -0.179 0.000 2.727 346 F HA 0.128 4.656 4.527 0.002 0.000 0.302 346 F C 2.440 178.195 175.800 -0.076 0.000 1.097 346 F CA -0.180 57.728 58.000 -0.154 0.000 1.330 346 F CB -0.637 38.227 39.000 -0.227 0.000 1.084 346 F HN 0.205 nan 8.300 nan 0.000 0.578 347 Q N 0.247 120.084 119.800 0.063 0.000 2.290 347 Q HA -0.253 4.089 4.340 0.002 0.000 0.211 347 Q C 0.446 176.486 176.000 0.066 0.000 0.991 347 Q CA 2.002 57.836 55.803 0.053 0.000 0.893 347 Q CB -0.566 28.186 28.738 0.023 0.000 0.913 347 Q HN 0.277 nan 8.270 nan 0.000 0.428 348 N N 0.388 119.142 118.700 0.089 0.000 2.321 348 N HA 0.275 5.016 4.740 0.002 0.000 0.242 348 N C -0.694 174.892 175.510 0.127 0.000 1.141 348 N CA 0.098 53.206 53.050 0.096 0.000 0.864 348 N CB 0.557 39.101 38.487 0.095 0.000 1.100 348 N HN 0.250 nan 8.380 nan 0.000 0.510 349 L N 0.786 122.082 121.223 0.122 0.000 2.343 349 L HA 0.330 4.671 4.340 0.002 0.000 0.275 349 L C 1.234 178.143 176.870 0.065 0.000 1.056 349 L CA -0.721 54.191 54.840 0.119 0.000 0.804 349 L CB 1.187 43.282 42.059 0.060 0.000 1.203 349 L HN 0.058 nan 8.230 nan 0.000 0.440 350 T N -1.832 112.759 114.554 0.062 0.000 2.855 350 T HA 0.005 4.356 4.350 0.002 0.000 0.314 350 T C 1.036 175.739 174.700 0.005 0.000 1.077 350 T CA -0.302 61.817 62.100 0.033 0.000 1.095 350 T CB 1.016 69.904 68.868 0.033 0.000 0.987 350 T HN 0.751 nan 8.240 nan 0.000 0.546 351 K N 1.117 121.515 120.400 -0.003 0.000 2.074 351 K HA -0.209 4.113 4.320 0.002 0.000 0.209 351 K C 2.128 178.707 176.600 -0.036 0.000 1.048 351 K CA 1.732 58.007 56.287 -0.021 0.000 0.926 351 K CB -0.185 32.305 32.500 -0.018 0.000 0.713 351 K HN 0.677 nan 8.250 nan 0.000 0.444 352 K N 0.461 120.845 120.400 -0.026 0.000 2.057 352 K HA -0.158 4.163 4.320 0.002 0.000 0.207 352 K C 2.325 178.898 176.600 -0.046 0.000 1.049 352 K CA 1.821 58.088 56.287 -0.035 0.000 0.931 352 K CB -0.069 32.419 32.500 -0.021 0.000 0.714 352 K HN 0.266 nan 8.250 nan 0.000 0.440 353 Q N 0.382 120.163 119.800 -0.031 0.000 2.084 353 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 353 Q C 2.149 178.074 176.000 -0.124 0.000 0.978 353 Q CA 1.342 57.116 55.803 -0.047 0.000 0.844 353 Q CB -0.109 28.630 28.738 0.002 0.000 0.898 353 Q HN 0.264 nan 8.270 nan 0.000 0.426 354 R N 0.630 121.056 120.500 -0.125 0.000 2.096 354 R HA -0.164 4.177 4.340 0.002 0.000 0.235 354 R C 2.285 178.476 176.300 -0.182 0.000 1.127 354 R CA 1.433 57.419 56.100 -0.189 0.000 0.968 354 R CB -0.151 30.076 30.300 -0.122 0.000 0.861 354 R HN 0.362 nan 8.270 nan 0.000 0.440 355 Q N -0.104 119.619 119.800 -0.129 0.000 2.079 355 Q HA -0.083 4.259 4.340 0.002 0.000 0.200 355 Q C 2.242 178.172 176.000 -0.117 0.000 0.974 355 Q CA 1.623 57.353 55.803 -0.121 0.000 0.840 355 Q CB 0.040 28.721 28.738 -0.095 0.000 0.898 355 Q HN 0.229 nan 8.270 nan 0.000 0.430 356 S N 1.222 116.858 115.700 -0.106 0.000 2.356 356 S HA -0.144 4.327 4.470 0.002 0.000 0.223 356 S C 1.910 176.470 174.600 -0.066 0.000 1.032 356 S CA 0.950 59.099 58.200 -0.085 0.000 1.005 356 S CB -0.305 62.859 63.200 -0.061 0.000 0.867 356 S HN 0.268 nan 8.310 nan 0.000 0.449 357 L N 1.763 122.906 121.223 -0.133 0.000 2.042 357 L HA -0.109 4.232 4.340 0.002 0.000 0.210 357 L C 2.493 179.324 176.870 -0.065 0.000 1.076 357 L CA 1.674 56.412 54.840 -0.171 0.000 0.749 357 L CB -0.270 41.525 42.059 -0.440 0.000 0.893 357 L HN 0.173 nan 8.230 nan 0.000 0.432 358 R N -0.430 120.014 120.500 -0.094 0.000 2.081 358 R HA -0.209 4.133 4.340 0.002 0.000 0.235 358 R C 2.454 178.787 176.300 0.054 0.000 1.131 358 R CA 1.698 57.786 56.100 -0.021 0.000 0.960 358 R CB -0.228 29.909 30.300 -0.271 0.000 0.856 358 R HN 0.302 nan 8.270 nan 0.000 0.436 359 K N 0.211 120.613 120.400 0.003 0.000 2.026 359 K HA -0.152 4.169 4.320 0.002 0.000 0.208 359 K C 2.171 178.852 176.600 0.135 0.000 1.048 359 K CA 1.939 58.254 56.287 0.047 0.000 0.929 359 K CB -0.082 32.417 32.500 -0.002 0.000 0.713 359 K HN 0.249 nan 8.250 nan 0.000 0.439 360 M N 0.292 119.983 119.600 0.152 0.000 2.086 360 M HA -0.179 4.302 4.480 0.002 0.000 0.261 360 M C 2.240 178.631 176.300 0.152 0.000 1.067 360 M CA 1.315 56.723 55.300 0.181 0.000 1.116 360 M CB -0.282 32.416 32.600 0.164 0.000 1.348 360 M HN -0.048 nan 8.290 nan 0.000 0.407 361 V N 0.816 120.843 119.914 0.189 0.000 2.343 361 V HA -0.268 3.853 4.120 0.002 0.000 0.247 361 V C 2.222 178.448 176.094 0.221 0.000 1.051 361 V CA 1.777 64.212 62.300 0.225 0.000 1.036 361 V CB -0.556 31.488 31.823 0.369 0.000 0.654 361 V HN 0.431 nan 8.190 nan 0.000 0.451 362 I N -0.002 120.735 120.570 0.277 0.000 2.226 362 I HA -0.222 3.949 4.170 0.002 0.000 0.245 362 I C 2.268 178.468 176.117 0.138 0.000 1.100 362 I CA 1.572 63.009 61.300 0.229 0.000 1.374 362 I CB -0.493 37.622 38.000 0.190 0.000 1.057 362 I HN 0.318 nan 8.210 nan 0.000 0.413 363 D N 0.902 121.377 120.400 0.125 0.000 2.144 363 D HA -0.121 4.520 4.640 0.002 0.000 0.199 363 D C 2.229 178.564 176.300 0.058 0.000 0.984 363 D CA 1.313 55.367 54.000 0.090 0.000 0.834 363 D CB -0.084 40.781 40.800 0.108 0.000 0.955 363 D HN 0.346 nan 8.370 nan 0.000 0.465 364 I N 0.194 120.800 120.570 0.060 0.000 2.193 364 I HA -0.197 3.974 4.170 0.002 0.000 0.240 364 I C 2.400 178.542 176.117 0.042 0.000 1.084 364 I CA 0.536 61.853 61.300 0.029 0.000 1.365 364 I CB -0.195 37.815 38.000 0.017 0.000 1.064 364 I HN -0.136 nan 8.210 nan 0.000 0.410 365 V N 1.238 121.192 119.914 0.067 0.000 2.392 365 V HA -0.268 3.853 4.120 0.002 0.000 0.249 365 V C 2.347 178.498 176.094 0.096 0.000 1.059 365 V CA 1.608 63.964 62.300 0.093 0.000 1.051 365 V CB -0.559 31.320 31.823 0.093 0.000 0.658 365 V HN 0.390 nan 8.190 nan 0.000 0.455 366 L N 0.022 121.288 121.223 0.072 0.000 2.362 366 L HA -0.067 4.274 4.340 0.002 0.000 0.219 366 L C 2.427 179.318 176.870 0.035 0.000 1.134 366 L CA 1.111 55.981 54.840 0.050 0.000 0.807 366 L CB -0.552 41.531 42.059 0.039 0.000 0.927 366 L HN 0.378 nan 8.230 nan 0.000 0.447 367 A N -0.480 122.354 122.820 0.023 0.000 2.208 367 A HA -0.069 4.252 4.320 0.002 0.000 0.209 367 A C 2.166 179.738 177.584 -0.021 0.000 1.161 367 A CA 1.165 53.185 52.037 -0.027 0.000 0.782 367 A CB -0.563 18.406 19.000 -0.052 0.000 0.816 367 A HN 0.460 nan 8.150 nan 0.000 0.477 368 T N -2.353 112.250 114.554 0.082 0.000 3.113 368 T HA 0.002 4.354 4.350 0.002 0.000 0.256 368 T C 0.480 175.302 174.700 0.204 0.000 1.131 368 T CA 0.396 62.610 62.100 0.190 0.000 1.074 368 T CB -0.420 68.596 68.868 0.247 0.000 0.944 368 T HN 0.293 nan 8.240 nan 0.000 0.516 369 D N 1.292 121.767 120.400 0.124 0.000 2.382 369 D HA 0.057 4.699 4.640 0.002 0.000 0.259 369 D C 1.194 177.568 176.300 0.123 0.000 1.224 369 D CA -0.372 53.697 54.000 0.114 0.000 0.894 369 D CB 0.667 41.504 40.800 0.062 0.000 1.127 369 D HN -0.053 nan 8.370 nan 0.000 0.487 370 M N 2.600 122.301 119.600 0.169 0.000 2.346 370 M HA -0.154 4.327 4.480 0.002 0.000 0.263 370 M C 1.856 178.254 176.300 0.164 0.000 1.064 370 M CA 0.872 56.293 55.300 0.201 0.000 1.083 370 M CB -1.084 31.631 32.600 0.192 0.000 1.399 370 M HN 0.531 nan 8.290 nan 0.000 0.435 371 S N -0.793 114.972 115.700 0.109 0.000 2.603 371 S HA -0.029 4.443 4.470 0.002 0.000 0.229 371 S C 1.395 176.037 174.600 0.069 0.000 0.972 371 S CA 0.462 58.714 58.200 0.085 0.000 0.935 371 S CB -0.220 63.014 63.200 0.057 0.000 0.769 371 S HN 0.507 nan 8.310 nan 0.000 0.536 372 K N -0.259 120.175 120.400 0.057 0.000 2.358 372 K HA 0.172 4.493 4.320 0.002 0.000 0.200 372 K C 1.264 177.847 176.600 -0.028 0.000 1.030 372 K CA 0.128 56.417 56.287 0.003 0.000 1.097 372 K CB -0.018 32.465 32.500 -0.028 0.000 0.862 372 K HN 0.470 nan 8.250 nan 0.000 0.534 373 H N 1.862 120.906 119.070 -0.045 0.000 2.290 373 H HA -0.095 4.462 4.556 0.002 0.000 0.298 373 H C 1.977 177.306 175.328 0.003 0.000 1.087 373 H CA 1.935 57.965 56.048 -0.030 0.000 1.291 373 H CB 0.188 30.031 29.762 0.136 0.000 1.369 373 H HN -0.057 nan 8.280 nan 0.000 0.492 374 M N 0.578 120.121 119.600 -0.096 0.000 2.082 374 M HA -0.196 4.286 4.480 0.002 0.000 0.258 374 M C 1.899 178.117 176.300 -0.136 0.000 1.069 374 M CA 1.386 56.610 55.300 -0.126 0.000 1.102 374 M CB -0.989 31.615 32.600 0.007 0.000 1.336 374 M HN 0.458 nan 8.290 nan 0.000 0.404 375 N N 0.379 119.025 118.700 -0.091 0.000 2.106 375 N HA -0.087 4.655 4.740 0.002 0.000 0.188 375 N C 2.013 177.461 175.510 -0.103 0.000 1.029 375 N CA 1.020 54.025 53.050 -0.075 0.000 0.848 375 N CB -0.437 38.021 38.487 -0.048 0.000 1.007 375 N HN 0.353 nan 8.380 nan 0.000 0.423 376 L N 0.663 121.798 121.223 -0.146 0.000 2.012 376 L HA -0.173 4.168 4.340 0.002 0.000 0.210 376 L C 2.328 179.113 176.870 -0.141 0.000 1.073 376 L CA 0.930 55.678 54.840 -0.154 0.000 0.748 376 L CB -0.258 41.659 42.059 -0.238 0.000 0.891 376 L HN 0.131 nan 8.230 nan 0.000 0.431 377 L N -0.214 120.877 121.223 -0.221 0.000 2.046 377 L HA -0.139 4.202 4.340 0.002 0.000 0.208 377 L C 2.574 179.388 176.870 -0.094 0.000 1.077 377 L CA 2.016 56.751 54.840 -0.175 0.000 0.747 377 L CB -0.763 41.110 42.059 -0.310 0.000 0.896 377 L HN 0.178 nan 8.230 nan 0.000 0.432 378 A N -0.665 122.099 122.820 -0.092 0.000 1.883 378 A HA -0.230 4.091 4.320 0.002 0.000 0.217 378 A C 2.007 179.568 177.584 -0.039 0.000 1.186 378 A CA 1.974 53.980 52.037 -0.051 0.000 0.624 378 A CB -0.887 18.086 19.000 -0.044 0.000 0.822 378 A HN 0.540 nan 8.150 nan 0.000 0.444 379 D N -0.574 119.800 120.400 -0.044 0.000 2.178 379 D HA -0.107 4.535 4.640 0.002 0.000 0.201 379 D C 1.801 178.086 176.300 -0.025 0.000 0.980 379 D CA 1.087 55.068 54.000 -0.032 0.000 0.842 379 D CB -0.324 40.456 40.800 -0.033 0.000 0.948 379 D HN 0.354 nan 8.370 nan 0.000 0.472 380 L N 1.157 122.365 121.223 -0.024 0.000 2.093 380 L HA -0.113 4.228 4.340 0.002 0.000 0.208 380 L C 1.965 178.826 176.870 -0.015 0.000 1.085 380 L CA 1.675 56.511 54.840 -0.007 0.000 0.755 380 L CB -0.175 41.895 42.059 0.019 0.000 0.904 380 L HN -0.174 nan 8.230 nan 0.000 0.435 381 K N -1.353 119.037 120.400 -0.017 0.000 2.057 381 K HA -0.117 4.205 4.320 0.002 0.000 0.206 381 K C 1.875 178.463 176.600 -0.020 0.000 1.050 381 K CA 1.823 58.101 56.287 -0.015 0.000 0.935 381 K CB -0.363 32.132 32.500 -0.008 0.000 0.715 381 K HN 0.339 nan 8.250 nan 0.000 0.439 382 T N 1.497 116.038 114.554 -0.020 0.000 2.803 382 T HA -0.167 4.184 4.350 0.002 0.000 0.269 382 T C 1.652 176.336 174.700 -0.026 0.000 1.052 382 T CA 1.303 63.390 62.100 -0.021 0.000 1.136 382 T CB -0.058 68.799 68.868 -0.019 0.000 0.864 382 T HN 0.263 nan 8.240 nan 0.000 0.467 383 M N 0.576 120.159 119.600 -0.029 0.000 2.388 383 M HA 0.026 4.507 4.480 0.002 0.000 0.265 383 M C 1.847 178.117 176.300 -0.051 0.000 1.088 383 M CA 0.852 56.130 55.300 -0.038 0.000 1.134 383 M CB 0.021 32.600 32.600 -0.035 0.000 1.384 383 M HN 0.042 nan 8.290 nan 0.000 0.447 384 V N 0.874 120.757 119.914 -0.051 0.000 2.427 384 V HA -0.141 3.980 4.120 0.002 0.000 0.248 384 V C 0.830 176.890 176.094 -0.055 0.000 1.051 384 V CA 1.274 63.536 62.300 -0.063 0.000 1.048 384 V CB -0.760 31.030 31.823 -0.055 0.000 0.666 384 V HN 0.499 nan 8.190 nan 0.000 0.456 385 E N -0.072 120.102 120.200 -0.042 0.000 2.342 385 E HA 0.315 4.667 4.350 0.002 0.000 0.257 385 E C 1.072 177.648 176.600 -0.039 0.000 1.150 385 E CA 0.658 57.035 56.400 -0.038 0.000 0.926 385 E CB 0.333 30.016 29.700 -0.028 0.000 1.074 385 E HN 0.383 nan 8.360 nan 0.000 0.449 386 T N -1.616 112.916 114.554 -0.037 0.000 5.060 386 T HA -0.296 4.055 4.350 0.002 0.000 0.309 386 T C 0.085 174.759 174.700 -0.043 0.000 1.248 386 T CA 1.473 63.552 62.100 -0.036 0.000 2.322 386 T CB -1.421 67.429 68.868 -0.030 0.000 1.982 386 T HN 0.508 nan 8.240 nan 0.000 0.955 387 K N 1.572 121.941 120.400 -0.052 0.000 2.383 387 K HA 0.222 4.543 4.320 0.002 0.000 0.286 387 K C -0.105 176.459 176.600 -0.059 0.000 1.051 387 K CA -0.250 55.999 56.287 -0.063 0.000 0.974 387 K CB 0.364 32.819 32.500 -0.075 0.000 0.968 387 K HN 0.530 nan 8.250 nan 0.000 0.475 388 K N 3.626 123.990 120.400 -0.060 0.000 2.281 388 K HA 0.275 4.596 4.320 0.002 0.000 0.272 388 K C -0.821 175.741 176.600 -0.062 0.000 1.048 388 K CA -0.693 55.561 56.287 -0.055 0.000 0.898 388 K CB 1.685 34.155 32.500 -0.049 0.000 1.128 388 K HN 0.253 nan 8.250 nan 0.000 0.460 389 V N 1.945 121.825 119.914 -0.057 0.000 2.715 389 V HA 0.279 4.400 4.120 0.002 0.000 0.310 389 V C 0.465 176.530 176.094 -0.048 0.000 1.054 389 V CA -0.974 61.291 62.300 -0.058 0.000 0.928 389 V CB 1.919 33.709 31.823 -0.056 0.000 1.007 389 V HN 0.892 nan 8.190 nan 0.000 0.437 390 T N -0.015 114.511 114.554 -0.048 0.000 2.882 390 T HA 0.186 4.538 4.350 0.002 0.000 0.287 390 T C 1.498 176.178 174.700 -0.033 0.000 1.014 390 T CA 0.189 62.266 62.100 -0.039 0.000 1.049 390 T CB 1.190 70.034 68.868 -0.040 0.000 1.001 390 T HN 0.925 nan 8.240 nan 0.000 0.525 391 S N 1.890 117.574 115.700 -0.028 0.000 2.381 391 S HA -0.270 4.202 4.470 0.002 0.000 0.230 391 S C 2.252 176.839 174.600 -0.022 0.000 1.052 391 S CA 1.812 59.998 58.200 -0.023 0.000 1.068 391 S CB -1.652 61.536 63.200 -0.020 0.000 0.918 391 S HN 1.076 nan 8.310 nan 0.000 0.448 392 S N 1.406 117.092 115.700 -0.023 0.000 2.370 392 S HA 0.227 4.698 4.470 0.002 0.000 0.226 392 S C 1.848 176.435 174.600 -0.022 0.000 1.033 392 S CA 1.270 59.457 58.200 -0.021 0.000 1.011 392 S CB -1.078 62.108 63.200 -0.022 0.000 0.852 392 S HN 1.607 nan 8.310 nan 0.000 0.457 393 G N -0.385 108.399 108.800 -0.028 0.000 2.613 393 G HA2 -0.051 3.910 3.960 0.002 0.000 0.199 393 G HA3 -0.051 3.910 3.960 0.002 0.000 0.199 393 G C -0.088 174.786 174.900 -0.043 0.000 0.991 393 G CA -0.191 44.891 45.100 -0.029 0.000 0.756 393 G HN 0.545 nan 8.290 nan 0.000 0.515 394 V N 2.679 122.564 119.914 -0.048 0.000 2.686 394 V HA 0.440 4.561 4.120 0.002 0.000 0.295 394 V C 1.353 177.399 176.094 -0.079 0.000 1.055 394 V CA -0.347 61.915 62.300 -0.063 0.000 1.050 394 V CB 1.451 33.238 31.823 -0.060 0.000 0.984 394 V HN 0.319 nan 8.190 nan 0.000 0.482 395 L N 4.464 125.626 121.223 -0.102 0.000 2.464 395 L HA 0.319 4.660 4.340 0.002 0.000 0.264 395 L C -0.260 176.538 176.870 -0.120 0.000 1.199 395 L CA -0.133 54.638 54.840 -0.116 0.000 0.818 395 L CB 0.448 42.420 42.059 -0.145 0.000 1.102 395 L HN 0.453 nan 8.230 nan 0.000 0.473 396 L N 4.186 125.345 121.223 -0.107 0.000 2.353 396 L HA 0.414 4.755 4.340 0.002 0.000 0.270 396 L C -0.827 175.983 176.870 -0.100 0.000 1.003 396 L CA -0.113 54.669 54.840 -0.098 0.000 0.862 396 L CB 1.026 43.042 42.059 -0.071 0.000 1.221 396 L HN 0.413 nan 8.230 nan 0.000 0.430 397 L N 3.735 124.882 121.223 -0.126 0.000 2.301 397 L HA 0.268 4.609 4.340 0.002 0.000 0.278 397 L C 0.869 177.693 176.870 -0.077 0.000 1.022 397 L CA -0.505 54.270 54.840 -0.109 0.000 0.854 397 L CB 1.137 43.100 42.059 -0.158 0.000 1.226 397 L HN 0.612 nan 8.230 nan 0.000 0.429 398 D N 2.518 122.892 120.400 -0.044 0.000 2.087 398 D HA -0.112 4.530 4.640 0.002 0.000 0.201 398 D C 0.433 176.737 176.300 0.008 0.000 0.980 398 D CA 0.792 54.780 54.000 -0.020 0.000 0.849 398 D CB -0.156 40.636 40.800 -0.014 0.000 1.001 398 D HN 0.535 nan 8.370 nan 0.000 0.452 399 N N -0.241 118.473 118.700 0.023 0.000 2.413 399 N HA -0.079 4.662 4.740 0.002 0.000 0.266 399 N C 0.915 176.488 175.510 0.105 0.000 1.238 399 N CA -0.591 52.500 53.050 0.068 0.000 0.972 399 N CB 0.961 39.489 38.487 0.068 0.000 1.210 399 N HN 0.171 nan 8.380 nan 0.000 0.547 400 Y N 0.893 121.209 120.300 0.027 0.000 2.133 400 Y HA -0.193 4.358 4.550 0.002 0.000 0.287 400 Y C 2.795 178.726 175.900 0.052 0.000 1.134 400 Y CA 2.730 60.857 58.100 0.046 0.000 1.133 400 Y CB -0.686 37.797 38.460 0.038 0.000 0.987 400 Y HN 0.695 nan 8.280 nan 0.000 0.502 401 S N -0.499 115.214 115.700 0.021 0.000 2.440 401 S HA -0.220 4.251 4.470 0.002 0.000 0.240 401 S C 1.557 176.087 174.600 -0.118 0.000 1.014 401 S CA 1.840 59.981 58.200 -0.098 0.000 0.980 401 S CB -0.601 62.630 63.200 0.051 0.000 0.775 401 S HN 0.601 nan 8.310 nan 0.000 0.499 402 D N 1.081 121.441 120.400 -0.067 0.000 2.162 402 D HA 0.133 4.775 4.640 0.002 0.000 0.205 402 D C 2.451 178.731 176.300 -0.033 0.000 0.964 402 D CA 0.802 54.777 54.000 -0.042 0.000 0.847 402 D CB -0.126 40.659 40.800 -0.026 0.000 0.988 402 D HN 0.401 nan 8.370 nan 0.000 0.480 403 R N -0.003 120.477 120.500 -0.033 0.000 2.073 403 R HA -0.025 4.317 4.340 0.002 0.000 0.229 403 R C 2.147 178.480 176.300 0.056 0.000 1.120 403 R CA 0.534 56.699 56.100 0.109 0.000 0.967 403 R CB -0.299 30.099 30.300 0.164 0.000 0.862 403 R HN 0.170 nan 8.270 nan 0.000 0.436 404 I N 1.396 121.803 120.570 -0.271 0.000 2.493 404 I HA -0.224 3.947 4.170 0.002 0.000 0.254 404 I C 2.310 178.337 176.117 -0.151 0.000 1.160 404 I CA 1.407 62.509 61.300 -0.331 0.000 1.445 404 I CB -0.160 37.370 38.000 -0.783 0.000 1.086 404 I HN 0.139 nan 8.210 nan 0.000 0.433 405 Q N -0.569 119.167 119.800 -0.107 0.000 2.123 405 Q HA -0.128 4.214 4.340 0.002 0.000 0.199 405 Q C 2.177 178.195 176.000 0.030 0.000 0.966 405 Q CA 1.694 57.473 55.803 -0.041 0.000 0.845 405 Q CB 0.116 28.834 28.738 -0.034 0.000 0.907 405 Q HN 0.432 nan 8.270 nan 0.000 0.439 406 V N 0.799 120.770 119.914 0.094 0.000 2.379 406 V HA -0.244 3.877 4.120 0.002 0.000 0.245 406 V C 2.213 178.420 176.094 0.188 0.000 1.044 406 V CA 1.307 63.740 62.300 0.221 0.000 1.036 406 V CB -0.421 31.599 31.823 0.329 0.000 0.664 406 V HN 0.392 nan 8.190 nan 0.000 0.453 407 L N -0.633 120.616 121.223 0.043 0.000 2.083 407 L HA -0.227 4.114 4.340 0.002 0.000 0.209 407 L C 2.658 179.482 176.870 -0.078 0.000 1.083 407 L CA 1.545 56.314 54.840 -0.118 0.000 0.752 407 L CB -0.535 41.395 42.059 -0.216 0.000 0.899 407 L HN 0.387 nan 8.230 nan 0.000 0.433 408 Q N -0.152 119.621 119.800 -0.044 0.000 1.993 408 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 408 Q C 2.090 178.068 176.000 -0.036 0.000 0.984 408 Q CA 1.588 57.365 55.803 -0.043 0.000 0.837 408 Q CB -0.091 28.620 28.738 -0.044 0.000 0.902 408 Q HN 0.481 nan 8.270 nan 0.000 0.423 409 N N 0.290 118.987 118.700 -0.004 0.000 2.205 409 N HA -0.174 4.567 4.740 0.002 0.000 0.186 409 N C 1.708 177.101 175.510 -0.195 0.000 1.015 409 N CA 1.048 54.100 53.050 0.003 0.000 0.862 409 N CB -0.143 38.415 38.487 0.118 0.000 0.986 409 N HN 0.309 nan 8.380 nan 0.000 0.429 410 M N 0.728 120.183 119.600 -0.242 0.000 2.059 410 M HA -0.130 4.351 4.480 0.002 0.000 0.259 410 M C 1.838 177.892 176.300 -0.410 0.000 1.072 410 M CA 1.439 56.395 55.300 -0.573 0.000 1.117 410 M CB -0.040 32.385 32.600 -0.292 0.000 1.320 410 M HN -0.152 nan 8.290 nan 0.000 0.408 411 V N 0.003 119.781 119.914 -0.227 0.000 2.594 411 V HA -0.276 3.845 4.120 0.002 0.000 0.253 411 V C 2.329 178.325 176.094 -0.163 0.000 1.069 411 V CA 2.208 64.393 62.300 -0.191 0.000 1.082 411 V CB -1.371 30.367 31.823 -0.142 0.000 0.680 411 V HN 0.613 nan 8.190 nan 0.000 0.469 412 H N -0.574 118.362 119.070 -0.224 0.000 2.357 412 H HA -0.157 4.401 4.556 0.002 0.000 0.301 412 H C 2.237 177.431 175.328 -0.223 0.000 1.082 412 H CA 2.138 58.087 56.048 -0.164 0.000 1.342 412 H CB -0.488 29.210 29.762 -0.107 0.000 1.389 412 H HN 0.407 nan 8.280 nan 0.000 0.511 413 C N 0.205 119.229 119.300 -0.461 0.000 2.446 413 C HA 0.036 4.498 4.460 0.002 0.000 0.277 413 C C 3.099 177.951 174.990 -0.231 0.000 1.275 413 C CA 0.967 59.551 59.018 -0.724 0.000 1.727 413 C CB -1.274 25.578 27.740 -1.480 0.000 2.010 413 C HN 0.778 nan 8.230 nan 0.000 0.486 414 A N 0.330 123.027 122.820 -0.204 0.000 1.902 414 A HA -0.246 4.076 4.320 0.002 0.000 0.217 414 A C 1.844 179.350 177.584 -0.130 0.000 1.181 414 A CA 2.346 54.342 52.037 -0.069 0.000 0.623 414 A CB -0.712 18.201 19.000 -0.146 0.000 0.818 414 A HN 0.571 nan 8.150 nan 0.000 0.443 415 D N -0.644 119.644 120.400 -0.187 0.000 2.219 415 D HA -0.033 4.608 4.640 0.002 0.000 0.205 415 D C 0.909 177.214 176.300 0.008 0.000 0.970 415 D CA 0.770 54.696 54.000 -0.123 0.000 0.851 415 D CB -0.086 40.643 40.800 -0.118 0.000 0.943 415 D HN 0.388 nan 8.370 nan 0.000 0.488 416 L N 0.359 121.558 121.223 -0.041 0.000 3.108 416 L HA 0.236 4.578 4.340 0.002 0.000 0.251 416 L C 1.159 178.148 176.870 0.198 0.000 1.315 416 L CA -0.123 54.747 54.840 0.050 0.000 1.048 416 L CB 0.497 42.491 42.059 -0.109 0.000 1.432 416 L HN -0.016 nan 8.230 nan 0.000 0.543 417 S N -3.216 112.564 115.700 0.134 0.000 2.535 417 S HA 0.012 4.483 4.470 0.002 0.000 0.214 417 S C 1.178 175.705 174.600 -0.121 0.000 0.980 417 S CA -0.138 58.147 58.200 0.142 0.000 0.907 417 S CB -0.186 63.123 63.200 0.182 0.000 0.790 417 S HN 0.514 nan 8.310 nan 0.000 0.510 418 N N 3.101 121.699 118.700 -0.170 0.000 2.037 418 N HA -0.080 4.661 4.740 0.002 0.000 0.196 418 N C -1.329 173.924 175.510 -0.430 0.000 1.034 418 N CA 1.656 54.588 53.050 -0.197 0.000 0.861 418 N CB -1.008 37.434 38.487 -0.074 0.000 1.039 418 N HN 0.411 nan 8.380 nan 0.000 0.427 419 P HA -0.083 nan 4.420 nan 0.000 0.228 419 P C 0.914 177.837 177.300 -0.628 0.000 1.151 419 P CA 1.206 63.511 63.100 -1.325 0.000 0.770 419 P CB -0.069 31.212 31.700 -0.698 0.000 0.786 420 T N -5.540 108.766 114.554 -0.414 0.000 3.086 420 T HA 0.163 4.515 4.350 0.002 0.000 0.250 420 T C 0.835 175.536 174.700 0.003 0.000 1.074 420 T CA -0.134 61.793 62.100 -0.290 0.000 0.988 420 T CB -0.153 68.356 68.868 -0.600 0.000 0.988 420 T HN -0.153 nan 8.240 nan 0.000 0.530 421 K N 1.984 122.357 120.400 -0.045 0.000 2.109 421 K HA 0.465 4.786 4.320 0.002 0.000 0.243 421 K C -2.794 173.839 176.600 0.055 0.000 1.006 421 K CA -2.691 53.593 56.287 -0.004 0.000 0.917 421 K CB 0.123 32.565 32.500 -0.096 0.000 1.081 421 K HN 0.022 nan 8.250 nan 0.000 0.468 422 P HA -0.065 nan 4.420 nan 0.000 0.265 422 P C 0.912 178.236 177.300 0.039 0.000 1.187 422 P CA -0.004 63.115 63.100 0.032 0.000 0.766 422 P CB 0.391 32.096 31.700 0.009 0.000 0.820 423 L N 3.727 124.941 121.223 -0.015 0.000 2.051 423 L HA -0.266 4.075 4.340 0.002 0.000 0.214 423 L C 2.265 179.046 176.870 -0.148 0.000 1.076 423 L CA 1.958 56.735 54.840 -0.104 0.000 0.758 423 L CB -1.017 40.822 42.059 -0.367 0.000 0.890 423 L HN 0.467 nan 8.230 nan 0.000 0.433 424 Q N -0.922 118.796 119.800 -0.135 0.000 2.135 424 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 424 Q C 2.242 178.186 176.000 -0.093 0.000 0.981 424 Q CA 2.083 57.809 55.803 -0.129 0.000 0.856 424 Q CB -0.118 28.575 28.738 -0.075 0.000 0.902 424 Q HN 0.629 nan 8.270 nan 0.000 0.425 425 L N -0.528 120.677 121.223 -0.029 0.000 2.007 425 L HA -0.185 4.157 4.340 0.002 0.000 0.205 425 L C 2.517 179.519 176.870 0.219 0.000 1.073 425 L CA 1.186 56.044 54.840 0.029 0.000 0.744 425 L CB -0.882 41.205 42.059 0.047 0.000 0.898 425 L HN 0.304 nan 8.230 nan 0.000 0.435 426 Y N 1.707 122.104 120.300 0.163 0.000 2.062 426 Y HA -0.333 4.218 4.550 0.002 0.000 0.276 426 Y C 2.724 178.772 175.900 0.245 0.000 1.189 426 Y CA 1.657 59.924 58.100 0.277 0.000 1.130 426 Y CB -0.603 37.968 38.460 0.185 0.000 0.959 426 Y HN 0.072 nan 8.280 nan 0.000 0.499 427 R N -0.194 120.328 120.500 0.037 0.000 2.105 427 R HA -0.207 4.135 4.340 0.002 0.000 0.239 427 R C 2.319 178.597 176.300 -0.038 0.000 1.135 427 R CA 1.806 57.860 56.100 -0.077 0.000 0.967 427 R CB -0.403 29.769 30.300 -0.213 0.000 0.861 427 R HN 0.553 nan 8.270 nan 0.000 0.442 428 Q N -0.603 119.120 119.800 -0.129 0.000 2.084 428 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 428 Q C 1.874 177.788 176.000 -0.143 0.000 0.978 428 Q CA 1.559 57.164 55.803 -0.330 0.000 0.844 428 Q CB -0.138 28.100 28.738 -0.833 0.000 0.898 428 Q HN 0.473 nan 8.270 nan 0.000 0.426 429 W N 0.581 121.974 121.300 0.156 0.000 2.355 429 W HA -0.167 4.494 4.660 0.002 0.000 0.309 429 W C 2.499 179.097 176.519 0.132 0.000 1.206 429 W CA 1.126 58.626 57.345 0.259 0.000 1.284 429 W CB -0.355 29.318 29.460 0.356 0.000 1.145 429 W HN 0.078 nan 8.180 nan 0.000 0.502 430 T N 0.071 114.805 114.554 0.299 0.000 2.759 430 T HA -0.219 4.133 4.350 0.002 0.000 0.269 430 T C 1.023 175.697 174.700 -0.043 0.000 1.042 430 T CA 1.809 63.938 62.100 0.048 0.000 1.140 430 T CB -0.484 68.369 68.868 -0.025 0.000 0.864 430 T HN 0.078 nan 8.240 nan 0.000 0.455 431 D N 0.819 121.215 120.400 -0.005 0.000 2.117 431 D HA -0.015 4.626 4.640 0.002 0.000 0.198 431 D C 2.415 178.674 176.300 -0.069 0.000 0.982 431 D CA 0.923 54.896 54.000 -0.045 0.000 0.828 431 D CB -0.204 40.563 40.800 -0.055 0.000 0.967 431 D HN 0.330 nan 8.370 nan 0.000 0.464 432 R N -0.003 120.495 120.500 -0.003 0.000 2.073 432 R HA -0.071 4.271 4.340 0.002 0.000 0.234 432 R C 2.306 178.568 176.300 -0.064 0.000 1.134 432 R CA 0.568 56.690 56.100 0.037 0.000 0.952 432 R CB -0.329 30.087 30.300 0.195 0.000 0.850 432 R HN 0.119 nan 8.270 nan 0.000 0.433 433 I N 0.451 120.917 120.570 -0.175 0.000 2.286 433 I HA -0.228 3.943 4.170 0.002 0.000 0.248 433 I C 1.761 177.303 176.117 -0.959 0.000 1.115 433 I CA 1.538 62.396 61.300 -0.736 0.000 1.392 433 I CB 0.027 37.354 38.000 -1.122 0.000 1.065 433 I HN 0.130 nan 8.210 nan 0.000 0.418 434 M N -0.512 118.676 119.600 -0.686 0.000 2.254 434 M HA -0.135 4.346 4.480 0.002 0.000 0.265 434 M C 2.179 178.028 176.300 -0.751 0.000 1.066 434 M CA 1.268 56.081 55.300 -0.813 0.000 1.123 434 M CB -1.396 30.862 32.600 -0.570 0.000 1.388 434 M HN 0.358 nan 8.290 nan 0.000 0.425 435 E N 0.315 120.313 120.200 -0.338 0.000 2.204 435 E HA -0.214 4.137 4.350 0.002 0.000 0.194 435 E C 1.841 178.396 176.600 -0.075 0.000 0.989 435 E CA 1.015 57.353 56.400 -0.104 0.000 0.824 435 E CB 0.197 29.881 29.700 -0.028 0.000 0.756 435 E HN 0.589 nan 8.360 nan 0.000 0.477 436 E N -0.833 119.275 120.200 -0.153 0.000 2.140 436 E HA -0.093 4.258 4.350 0.002 0.000 0.191 436 E C 1.661 178.304 176.600 0.072 0.000 0.973 436 E CA 0.200 56.582 56.400 -0.030 0.000 0.829 436 E CB 0.048 29.733 29.700 -0.026 0.000 0.781 436 E HN 0.185 nan 8.360 nan 0.000 0.466 437 F N 0.392 120.198 119.950 -0.239 0.000 2.134 437 F HA -0.144 4.384 4.527 0.002 0.000 0.299 437 F C 1.949 177.690 175.800 -0.098 0.000 1.097 437 F CA 0.789 58.651 58.000 -0.229 0.000 1.264 437 F CB -0.916 37.864 39.000 -0.367 0.000 1.001 437 F HN 0.102 nan 8.300 nan 0.000 0.479 438 F N 0.077 120.111 119.950 0.139 0.000 2.102 438 F HA -0.089 4.439 4.527 0.002 0.000 0.298 438 F C -0.216 175.587 175.800 0.004 0.000 1.105 438 F CA 0.728 58.750 58.000 0.037 0.000 1.239 438 F CB -2.689 36.309 39.000 -0.003 0.000 0.991 438 F HN 0.002 nan 8.300 nan 0.000 0.474 439 P HA -0.186 nan 4.420 nan 0.000 0.220 439 P C 1.688 179.000 177.300 0.021 0.000 1.148 439 P CA 1.521 64.674 63.100 0.088 0.000 0.803 439 P CB -0.154 31.586 31.700 0.067 0.000 0.782 440 Q N -0.472 119.323 119.800 -0.008 0.000 2.083 440 Q HA -0.085 4.256 4.340 0.002 0.000 0.198 440 Q C 2.170 178.145 176.000 -0.042 0.000 0.969 440 Q CA 1.796 57.504 55.803 -0.160 0.000 0.838 440 Q CB -0.956 27.663 28.738 -0.199 0.000 0.900 440 Q HN 0.150 nan 8.270 nan 0.000 0.436 441 G N 0.616 109.449 108.800 0.056 0.000 2.422 441 G HA2 -0.258 3.704 3.960 0.002 0.000 0.218 441 G HA3 -0.258 3.704 3.960 0.002 0.000 0.218 441 G C 0.948 175.893 174.900 0.076 0.000 1.146 441 G CA 1.036 46.189 45.100 0.088 0.000 0.769 441 G HN 0.366 nan 8.290 nan 0.000 0.547 442 D N 0.394 120.832 120.400 0.064 0.000 2.097 442 D HA -0.046 4.595 4.640 0.002 0.000 0.197 442 D C 2.674 179.019 176.300 0.074 0.000 0.984 442 D CA 0.424 54.456 54.000 0.054 0.000 0.826 442 D CB -0.205 40.622 40.800 0.045 0.000 0.973 442 D HN 0.068 nan 8.370 nan 0.000 0.460 443 R N 0.942 121.483 120.500 0.069 0.000 2.103 443 R HA -0.139 4.203 4.340 0.002 0.000 0.242 443 R C 2.089 178.515 176.300 0.210 0.000 1.142 443 R CA 1.013 57.185 56.100 0.119 0.000 0.960 443 R CB -0.476 29.851 30.300 0.045 0.000 0.858 443 R HN 0.481 nan 8.270 nan 0.000 0.439 444 E N -0.222 120.114 120.200 0.227 0.000 2.150 444 E HA -0.132 4.220 4.350 0.002 0.000 0.193 444 E C 2.148 178.826 176.600 0.131 0.000 0.985 444 E CA 0.480 57.019 56.400 0.231 0.000 0.814 444 E CB -0.121 29.711 29.700 0.220 0.000 0.752 444 E HN 0.236 nan 8.360 nan 0.000 0.466 445 R N 1.154 121.717 120.500 0.105 0.000 2.092 445 R HA -0.155 4.186 4.340 0.002 0.000 0.231 445 R C 1.927 178.271 176.300 0.073 0.000 1.119 445 R CA 1.417 57.566 56.100 0.081 0.000 0.970 445 R CB 0.112 30.459 30.300 0.078 0.000 0.864 445 R HN 0.180 nan 8.270 nan 0.000 0.440 446 E N -0.228 120.021 120.200 0.080 0.000 2.031 446 E HA -0.160 4.191 4.350 0.002 0.000 0.193 446 E C 2.022 178.660 176.600 0.064 0.000 0.994 446 E CA 0.826 57.267 56.400 0.069 0.000 0.800 446 E CB -0.046 29.700 29.700 0.075 0.000 0.752 446 E HN 0.161 nan 8.360 nan 0.000 0.447 447 R N -0.316 120.231 120.500 0.080 0.000 2.200 447 R HA -0.097 4.244 4.340 0.002 0.000 0.234 447 R C 1.490 177.810 176.300 0.035 0.000 1.127 447 R CA 1.075 57.207 56.100 0.054 0.000 0.989 447 R CB -0.460 29.872 30.300 0.055 0.000 0.869 447 R HN 0.464 nan 8.270 nan 0.000 0.459 448 G N 0.350 109.176 108.800 0.043 0.000 2.157 448 G HA2 -0.295 3.666 3.960 0.002 0.000 0.248 448 G HA3 -0.295 3.666 3.960 0.002 0.000 0.248 448 G C 0.224 175.141 174.900 0.028 0.000 0.979 448 G CA 0.423 45.541 45.100 0.032 0.000 0.650 448 G HN 0.225 nan 8.290 nan 0.000 0.529 449 M N 0.275 119.896 119.600 0.035 0.000 2.202 449 M HA 0.434 4.915 4.480 0.002 0.000 0.316 449 M C 0.752 177.075 176.300 0.039 0.000 1.138 449 M CA -0.371 54.945 55.300 0.027 0.000 1.151 449 M CB 0.453 33.070 32.600 0.028 0.000 1.422 449 M HN 0.264 nan 8.290 nan 0.000 0.471 450 E N 2.007 122.224 120.200 0.029 0.000 2.351 450 E HA 0.067 4.419 4.350 0.002 0.000 0.266 450 E C -0.987 175.641 176.600 0.047 0.000 1.031 450 E CA -0.160 56.259 56.400 0.031 0.000 0.911 450 E CB 0.298 30.009 29.700 0.019 0.000 0.986 450 E HN 0.306 nan 8.360 nan 0.000 0.446 451 I N 4.447 125.048 120.570 0.052 0.000 2.587 451 I HA -0.018 4.154 4.170 0.002 0.000 0.284 451 I C 0.424 176.568 176.117 0.044 0.000 1.134 451 I CA 0.146 61.482 61.300 0.060 0.000 1.410 451 I CB -0.002 38.036 38.000 0.063 0.000 1.392 451 I HN 0.517 nan 8.210 nan 0.000 0.545 452 S N 8.829 124.552 115.700 0.038 0.000 2.566 452 S HA 0.119 4.591 4.470 0.002 0.000 0.280 452 S C -1.918 172.673 174.600 -0.016 0.000 1.343 452 S CA -0.598 57.600 58.200 -0.003 0.000 1.036 452 S CB 0.102 63.278 63.200 -0.039 0.000 0.866 452 S HN 0.510 nan 8.310 nan 0.000 0.526 453 P HA 0.066 nan 4.420 nan 0.000 0.269 453 P C 0.494 177.769 177.300 -0.042 0.000 1.209 453 P CA 0.195 63.286 63.100 -0.015 0.000 0.776 453 P CB 0.405 32.096 31.700 -0.015 0.000 0.876 454 M N -0.660 118.962 119.600 0.037 0.000 2.884 454 M HA -0.248 4.233 4.480 0.002 0.000 0.174 454 M C 0.989 177.382 176.300 0.155 0.000 0.656 454 M CA 1.605 56.959 55.300 0.090 0.000 0.665 454 M CB -2.510 30.109 32.600 0.031 0.000 2.408 454 M HN 0.344 nan 8.290 nan 0.000 0.274 455 C N 0.657 119.993 119.300 0.060 0.000 2.576 455 C HA 0.100 4.561 4.460 0.002 0.000 0.267 455 C C 0.921 176.101 174.990 0.318 0.000 1.364 455 C CA 0.149 59.258 59.018 0.151 0.000 1.723 455 C CB -1.129 26.598 27.740 -0.021 0.000 1.778 455 C HN 0.428 nan 8.230 nan 0.000 0.572 456 D N 1.289 121.830 120.400 0.235 0.000 2.393 456 D HA 0.057 4.698 4.640 0.002 0.000 0.232 456 D C 1.392 177.665 176.300 -0.045 0.000 1.192 456 D CA 0.096 54.159 54.000 0.105 0.000 0.882 456 D CB 0.364 41.208 40.800 0.073 0.000 1.038 456 D HN 0.224 nan 8.370 nan 0.000 0.499 457 K N 2.935 123.091 120.400 -0.407 0.000 2.127 457 K HA -0.228 4.094 4.320 0.002 0.000 0.208 457 K C 0.616 176.778 176.600 -0.729 0.000 1.047 457 K CA 1.262 56.876 56.287 -1.123 0.000 0.927 457 K CB 0.033 31.914 32.500 -1.031 0.000 0.716 457 K HN 0.594 nan 8.250 nan 0.000 0.450 458 H N -0.822 118.125 119.070 -0.206 0.000 2.539 458 H HA 0.153 4.710 4.556 0.002 0.000 0.269 458 H C 0.299 175.592 175.328 -0.059 0.000 0.980 458 H CA 0.315 56.291 56.048 -0.120 0.000 1.152 458 H CB 0.435 30.152 29.762 -0.075 0.000 1.407 458 H HN 0.233 nan 8.280 nan 0.000 0.564 459 N N 0.384 119.109 118.700 0.042 0.000 2.475 459 N HA 0.211 4.952 4.740 0.002 0.000 0.272 459 N C -0.437 175.123 175.510 0.085 0.000 1.482 459 N CA 0.015 53.104 53.050 0.065 0.000 0.863 459 N CB 1.444 39.974 38.487 0.071 0.000 1.400 459 N HN 0.092 nan 8.380 nan 0.000 0.489 460 A N 0.247 123.128 122.820 0.103 0.000 2.304 460 A HA 0.665 4.987 4.320 0.002 0.000 0.301 460 A C 0.286 177.956 177.584 0.144 0.000 1.132 460 A CA -0.183 51.966 52.037 0.186 0.000 0.819 460 A CB 0.633 19.872 19.000 0.398 0.000 1.094 460 A HN 0.071 nan 8.150 nan 0.000 0.492 461 S N 1.663 117.443 115.700 0.134 0.000 2.062 461 S HA 0.222 4.693 4.470 0.002 0.000 0.163 461 S C 1.169 175.832 174.600 0.105 0.000 1.612 461 S CA -0.479 57.784 58.200 0.106 0.000 1.251 461 S CB 0.499 63.751 63.200 0.087 0.000 1.174 461 S HN 0.538 nan 8.310 nan 0.000 0.428 462 V N 1.641 121.628 119.914 0.122 0.000 2.280 462 V HA -0.338 3.784 4.120 0.002 0.000 0.258 462 V C 2.338 178.463 176.094 0.051 0.000 1.081 462 V CA 2.222 64.574 62.300 0.086 0.000 1.070 462 V CB -0.622 31.273 31.823 0.119 0.000 0.666 462 V HN 0.523 nan 8.190 nan 0.000 0.450 463 E N 0.023 120.296 120.200 0.122 0.000 2.031 463 E HA -0.178 4.173 4.350 0.002 0.000 0.193 463 E C 2.220 178.875 176.600 0.093 0.000 0.994 463 E CA 1.320 57.827 56.400 0.177 0.000 0.800 463 E CB -0.358 29.452 29.700 0.183 0.000 0.752 463 E HN 0.596 nan 8.360 nan 0.000 0.447 464 K N 0.323 120.774 120.400 0.086 0.000 2.063 464 K HA -0.081 4.240 4.320 0.002 0.000 0.208 464 K C 2.362 179.016 176.600 0.089 0.000 1.048 464 K CA 1.411 57.749 56.287 0.085 0.000 0.928 464 K CB -0.211 32.340 32.500 0.086 0.000 0.713 464 K HN -0.042 nan 8.250 nan 0.000 0.442 465 S N 1.030 116.776 115.700 0.077 0.000 2.370 465 S HA -0.164 4.307 4.470 0.002 0.000 0.226 465 S C 1.930 176.583 174.600 0.089 0.000 1.033 465 S CA 1.187 59.441 58.200 0.089 0.000 1.011 465 S CB -0.155 63.080 63.200 0.059 0.000 0.852 465 S HN 0.270 nan 8.310 nan 0.000 0.457 466 Q N 0.634 120.420 119.800 -0.023 0.000 2.079 466 Q HA -0.004 4.337 4.340 0.002 0.000 0.200 466 Q C 2.483 178.544 176.000 0.102 0.000 0.974 466 Q CA 0.975 56.758 55.803 -0.035 0.000 0.840 466 Q CB -0.919 27.478 28.738 -0.568 0.000 0.898 466 Q HN 0.452 nan 8.270 nan 0.000 0.430 467 V N 0.479 120.437 119.914 0.072 0.000 2.343 467 V HA -0.203 3.919 4.120 0.002 0.000 0.247 467 V C 2.299 178.397 176.094 0.006 0.000 1.051 467 V CA 1.977 64.322 62.300 0.074 0.000 1.036 467 V CB -1.237 30.630 31.823 0.073 0.000 0.654 467 V HN 0.436 nan 8.190 nan 0.000 0.451 468 G N -0.907 107.930 108.800 0.062 0.000 2.404 468 G HA2 -0.283 3.678 3.960 0.002 0.000 0.215 468 G HA3 -0.283 3.678 3.960 0.002 0.000 0.215 468 G C 1.531 176.498 174.900 0.112 0.000 1.174 468 G CA 0.845 45.973 45.100 0.047 0.000 0.780 468 G HN 0.445 nan 8.290 nan 0.000 0.537 469 F N 1.687 121.680 119.950 0.073 0.000 2.120 469 F HA -0.063 4.465 4.527 0.002 0.000 0.300 469 F C 2.416 178.242 175.800 0.043 0.000 1.095 469 F CA 1.072 59.122 58.000 0.084 0.000 1.249 469 F CB -0.240 38.795 39.000 0.059 0.000 0.995 469 F HN 0.120 nan 8.300 nan 0.000 0.480 470 I N -0.225 120.316 120.570 -0.047 0.000 2.286 470 I HA -0.256 3.915 4.170 0.002 0.000 0.245 470 I C 2.033 178.078 176.117 -0.120 0.000 1.104 470 I CA 1.379 62.606 61.300 -0.121 0.000 1.397 470 I CB -0.614 37.401 38.000 0.025 0.000 1.072 470 I HN 0.023 nan 8.210 nan 0.000 0.417 471 D N 0.361 120.618 120.400 -0.240 0.000 2.117 471 D HA -0.178 4.463 4.640 0.002 0.000 0.197 471 D C 2.008 178.102 176.300 -0.343 0.000 0.987 471 D CA 1.719 55.483 54.000 -0.393 0.000 0.829 471 D CB -0.190 40.184 40.800 -0.710 0.000 0.961 471 D HN 0.370 nan 8.370 nan 0.000 0.460 472 Y N -0.392 119.936 120.300 0.048 0.000 2.476 472 Y HA 0.104 4.656 4.550 0.002 0.000 0.283 472 Y C 2.025 177.950 175.900 0.043 0.000 1.109 472 Y CA 0.118 58.255 58.100 0.061 0.000 1.246 472 Y CB 0.240 38.746 38.460 0.077 0.000 1.068 472 Y HN -0.053 nan 8.280 nan 0.000 0.552 473 I N -2.042 118.542 120.570 0.024 0.000 3.632 473 I HA 0.005 4.176 4.170 0.002 0.000 0.246 473 I C 2.094 178.108 176.117 -0.171 0.000 1.125 473 I CA 0.428 61.639 61.300 -0.148 0.000 1.519 473 I CB -1.159 36.607 38.000 -0.389 0.000 1.555 473 I HN -0.110 nan 8.210 nan 0.000 0.452 474 V N 1.849 121.532 119.914 -0.384 0.000 2.255 474 V HA -0.300 3.822 4.120 0.002 0.000 0.247 474 V C 2.636 178.791 176.094 0.101 0.000 1.051 474 V CA 2.350 64.549 62.300 -0.169 0.000 1.018 474 V CB -1.155 30.475 31.823 -0.322 0.000 0.641 474 V HN 0.488 nan 8.190 nan 0.000 0.445 475 H N 0.924 119.993 119.070 -0.001 0.000 2.321 475 H HA -0.096 4.461 4.556 0.002 0.000 0.300 475 H C 0.116 175.515 175.328 0.119 0.000 1.087 475 H CA 2.315 58.407 56.048 0.073 0.000 1.319 475 H CB -1.059 28.712 29.762 0.015 0.000 1.379 475 H HN 0.319 nan 8.280 nan 0.000 0.501 476 P HA -0.157 nan 4.420 nan 0.000 0.216 476 P C 1.929 179.311 177.300 0.137 0.000 1.153 476 P CA 1.029 64.250 63.100 0.201 0.000 0.858 476 P CB -0.165 31.663 31.700 0.213 0.000 0.789 477 L N -1.772 119.537 121.223 0.144 0.000 2.005 477 L HA -0.040 4.301 4.340 0.002 0.000 0.207 477 L C 2.090 178.954 176.870 -0.011 0.000 1.072 477 L CA 1.773 56.659 54.840 0.076 0.000 0.744 477 L CB -1.479 40.623 42.059 0.072 0.000 0.895 477 L HN -0.059 nan 8.230 nan 0.000 0.433 478 W N 0.487 121.772 121.300 -0.024 0.000 2.374 478 W HA -0.146 4.515 4.660 0.002 0.000 0.288 478 W C 2.661 179.157 176.519 -0.038 0.000 1.218 478 W CA 1.517 58.845 57.345 -0.029 0.000 1.245 478 W CB -0.106 29.279 29.460 -0.126 0.000 1.126 478 W HN 0.359 nan 8.180 nan 0.000 0.545 479 E N -0.353 119.876 120.200 0.049 0.000 2.077 479 E HA -0.195 4.156 4.350 0.002 0.000 0.193 479 E C 1.849 178.492 176.600 0.072 0.000 0.989 479 E CA 2.036 58.430 56.400 -0.010 0.000 0.800 479 E CB -0.192 29.474 29.700 -0.057 0.000 0.746 479 E HN 0.080 nan 8.360 nan 0.000 0.452 480 T N 0.802 115.403 114.554 0.078 0.000 2.737 480 T HA -0.178 4.174 4.350 0.002 0.000 0.265 480 T C 1.260 176.000 174.700 0.067 0.000 1.038 480 T CA 1.152 63.288 62.100 0.060 0.000 1.144 480 T CB -0.501 68.399 68.868 0.054 0.000 0.866 480 T HN 0.443 nan 8.240 nan 0.000 0.434 481 W N 2.158 123.408 121.300 -0.085 0.000 2.358 481 W HA -0.095 4.566 4.660 0.002 0.000 0.303 481 W C 2.441 178.945 176.519 -0.025 0.000 1.208 481 W CA 1.183 58.461 57.345 -0.112 0.000 1.274 481 W CB -0.483 28.798 29.460 -0.298 0.000 1.138 481 W HN 0.300 nan 8.180 nan 0.000 0.515 482 A N 0.549 123.460 122.820 0.152 0.000 1.972 482 A HA -0.244 4.077 4.320 0.002 0.000 0.219 482 A C 1.575 179.153 177.584 -0.010 0.000 1.169 482 A CA 2.234 54.315 52.037 0.074 0.000 0.635 482 A CB -0.979 18.097 19.000 0.127 0.000 0.810 482 A HN 0.289 nan 8.150 nan 0.000 0.446 483 D N -0.712 119.683 120.400 -0.007 0.000 2.084 483 D HA -0.103 4.538 4.640 0.002 0.000 0.196 483 D C 1.830 178.077 176.300 -0.089 0.000 0.985 483 D CA 1.167 55.163 54.000 -0.007 0.000 0.826 483 D CB -0.252 40.537 40.800 -0.019 0.000 0.978 483 D HN 0.294 nan 8.370 nan 0.000 0.456 484 L N 0.420 121.515 121.223 -0.213 0.000 2.043 484 L HA -0.125 4.216 4.340 0.002 0.000 0.212 484 L C 1.675 178.340 176.870 -0.342 0.000 1.075 484 L CA 1.399 56.054 54.840 -0.309 0.000 0.752 484 L CB -0.220 41.555 42.059 -0.474 0.000 0.891 484 L HN 0.136 nan 8.230 nan 0.000 0.432 485 V N -3.218 116.427 119.914 -0.448 0.000 3.177 485 V HA 0.179 4.300 4.120 0.002 0.000 0.342 485 V C 0.939 176.936 176.094 -0.161 0.000 1.379 485 V CA -0.675 61.423 62.300 -0.337 0.000 1.191 485 V CB -1.486 30.065 31.823 -0.453 0.000 1.167 485 V HN 0.377 nan 8.190 nan 0.000 0.471 486 H N 4.504 123.469 119.070 -0.174 0.000 3.167 486 H HA 0.093 4.650 4.556 0.002 0.000 0.306 486 H C -1.930 173.350 175.328 -0.081 0.000 0.965 486 H CA 0.190 56.175 56.048 -0.105 0.000 1.408 486 H CB 1.631 31.341 29.762 -0.086 0.000 1.406 486 H HN 0.403 nan 8.280 nan 0.000 0.576 487 P HA 0.146 nan 4.420 nan 0.000 0.285 487 P C -0.032 177.082 177.300 -0.310 0.000 1.758 487 P CA -0.356 62.298 63.100 -0.743 0.000 1.278 487 P CB 0.462 31.555 31.700 -1.012 0.000 1.620 488 D N 1.353 121.638 120.400 -0.192 0.000 2.221 488 D HA -0.119 4.523 4.640 0.002 0.000 0.204 488 D C 1.569 177.808 176.300 -0.102 0.000 0.982 488 D CA 1.274 55.203 54.000 -0.118 0.000 0.857 488 D CB -0.137 40.620 40.800 -0.072 0.000 0.934 488 D HN 0.280 nan 8.370 nan 0.000 0.475 489 A N 0.248 123.020 122.820 -0.080 0.000 2.345 489 A HA 0.034 4.355 4.320 0.002 0.000 0.225 489 A C 1.859 179.397 177.584 -0.078 0.000 1.243 489 A CA -0.011 52.011 52.037 -0.026 0.000 0.875 489 A CB 0.131 19.247 19.000 0.193 0.000 0.929 489 A HN -0.067 nan 8.150 nan 0.000 0.502 490 Q N 1.032 120.760 119.800 -0.121 0.000 2.096 490 Q HA -0.193 4.149 4.340 0.002 0.000 0.204 490 Q C 1.177 177.118 176.000 -0.099 0.000 0.982 490 Q CA 2.301 58.040 55.803 -0.107 0.000 0.850 490 Q CB -0.211 28.447 28.738 -0.134 0.000 0.901 490 Q HN 0.621 nan 8.270 nan 0.000 0.422 491 D N -0.581 119.745 120.400 -0.123 0.000 2.117 491 D HA -0.109 4.532 4.640 0.002 0.000 0.198 491 D C 1.933 178.134 176.300 -0.165 0.000 0.982 491 D CA 1.192 55.121 54.000 -0.119 0.000 0.828 491 D CB -0.113 40.618 40.800 -0.115 0.000 0.967 491 D HN 0.357 nan 8.370 nan 0.000 0.464 492 I N 0.901 121.305 120.570 -0.277 0.000 2.163 492 I HA -0.243 3.928 4.170 0.002 0.000 0.243 492 I C 2.644 178.577 176.117 -0.306 0.000 1.085 492 I CA 0.655 61.706 61.300 -0.415 0.000 1.347 492 I CB -0.213 37.355 38.000 -0.720 0.000 1.044 492 I HN 0.018 nan 8.210 nan 0.000 0.408 493 L N 0.537 121.645 121.223 -0.192 0.000 2.012 493 L HA -0.272 4.069 4.340 0.002 0.000 0.210 493 L C 2.263 179.100 176.870 -0.056 0.000 1.073 493 L CA 1.666 56.438 54.840 -0.112 0.000 0.748 493 L CB -0.510 41.528 42.059 -0.035 0.000 0.891 493 L HN 0.314 nan 8.230 nan 0.000 0.431 494 D N -0.869 119.504 120.400 -0.044 0.000 2.097 494 D HA -0.171 4.471 4.640 0.002 0.000 0.195 494 D C 2.041 178.340 176.300 -0.002 0.000 0.989 494 D CA 1.843 55.839 54.000 -0.005 0.000 0.827 494 D CB -0.298 40.496 40.800 -0.011 0.000 0.966 494 D HN 0.310 nan 8.370 nan 0.000 0.456 495 T N 1.560 116.092 114.554 -0.037 0.000 2.720 495 T HA -0.165 4.187 4.350 0.002 0.000 0.268 495 T C 1.954 176.650 174.700 -0.006 0.000 1.037 495 T CA 0.679 62.769 62.100 -0.016 0.000 1.144 495 T CB -0.406 68.446 68.868 -0.027 0.000 0.864 495 T HN 0.037 nan 8.240 nan 0.000 0.444 496 L N 1.598 122.781 121.223 -0.067 0.000 2.012 496 L HA -0.113 4.228 4.340 0.002 0.000 0.210 496 L C 2.264 179.180 176.870 0.075 0.000 1.073 496 L CA 1.857 56.664 54.840 -0.055 0.000 0.748 496 L CB -0.716 41.257 42.059 -0.144 0.000 0.891 496 L HN 0.295 nan 8.230 nan 0.000 0.431 497 E N -0.793 119.467 120.200 0.101 0.000 2.150 497 E HA -0.200 4.151 4.350 0.002 0.000 0.193 497 E C 1.731 178.403 176.600 0.121 0.000 0.985 497 E CA 1.133 57.611 56.400 0.129 0.000 0.814 497 E CB -0.180 29.595 29.700 0.126 0.000 0.752 497 E HN 0.581 nan 8.360 nan 0.000 0.466 498 D N 0.730 121.196 120.400 0.110 0.000 2.097 498 D HA -0.096 4.545 4.640 0.002 0.000 0.197 498 D C 1.668 178.087 176.300 0.200 0.000 0.984 498 D CA 0.719 54.795 54.000 0.127 0.000 0.826 498 D CB -0.318 40.538 40.800 0.092 0.000 0.973 498 D HN 0.071 nan 8.370 nan 0.000 0.460 499 N N 0.930 119.761 118.700 0.220 0.000 2.223 499 N HA -0.150 4.591 4.740 0.002 0.000 0.185 499 N C 1.774 177.576 175.510 0.486 0.000 1.016 499 N CA 0.423 53.694 53.050 0.369 0.000 0.863 499 N CB -0.189 38.566 38.487 0.446 0.000 0.983 499 N HN 0.270 nan 8.380 nan 0.000 0.429 500 R N 1.240 121.945 120.500 0.343 0.000 2.073 500 R HA -0.086 4.256 4.340 0.002 0.000 0.234 500 R C 1.264 177.728 176.300 0.273 0.000 1.134 500 R CA 1.130 57.413 56.100 0.305 0.000 0.952 500 R CB 0.126 30.528 30.300 0.170 0.000 0.850 500 R HN 0.066 nan 8.270 nan 0.000 0.433 501 E N -0.214 120.115 120.200 0.216 0.000 2.110 501 E HA -0.220 4.132 4.350 0.002 0.000 0.193 501 E C 1.443 178.150 176.600 0.180 0.000 0.988 501 E CA 0.983 57.479 56.400 0.160 0.000 0.804 501 E CB -0.450 29.324 29.700 0.124 0.000 0.745 501 E HN 0.471 nan 8.360 nan 0.000 0.458 502 W N 0.633 121.971 121.300 0.064 0.000 2.354 502 W HA -0.251 4.411 4.660 0.002 0.000 0.315 502 W C 2.024 178.520 176.519 -0.039 0.000 1.206 502 W CA 1.589 58.924 57.345 -0.016 0.000 1.290 502 W CB -0.687 28.732 29.460 -0.069 0.000 1.152 502 W HN 0.050 nan 8.180 nan 0.000 0.489 503 Y N 0.703 121.186 120.300 0.305 0.000 2.274 503 Y HA -0.298 4.253 4.550 0.002 0.000 0.290 503 Y C 2.668 178.537 175.900 -0.052 0.000 1.145 503 Y CA 2.292 60.451 58.100 0.097 0.000 1.203 503 Y CB -1.158 37.438 38.460 0.226 0.000 0.984 503 Y HN 0.106 nan 8.280 nan 0.000 0.533 504 Q N -0.004 119.884 119.800 0.147 0.000 2.061 504 Q HA -0.167 4.175 4.340 0.002 0.000 0.204 504 Q C 2.258 178.236 176.000 -0.037 0.000 0.984 504 Q CA 2.476 58.316 55.803 0.060 0.000 0.846 504 Q CB -0.464 28.311 28.738 0.062 0.000 0.902 504 Q HN 0.313 nan 8.270 nan 0.000 0.421 505 S N -0.425 115.206 115.700 -0.115 0.000 2.383 505 S HA -0.138 4.334 4.470 0.002 0.000 0.229 505 S C 1.858 176.310 174.600 -0.246 0.000 1.030 505 S CA 1.550 59.642 58.200 -0.180 0.000 1.002 505 S CB -0.612 62.445 63.200 -0.239 0.000 0.829 505 S HN 0.556 nan 8.310 nan 0.000 0.467 506 T N 2.111 116.434 114.554 -0.386 0.000 3.051 506 T HA 0.125 4.476 4.350 0.002 0.000 0.269 506 T C 0.700 175.302 174.700 -0.162 0.000 1.127 506 T CA 0.388 62.260 62.100 -0.381 0.000 1.107 506 T CB -0.446 68.052 68.868 -0.617 0.000 0.898 506 T HN 0.347 nan 8.240 nan 0.000 0.517 507 I N 3.058 123.578 120.570 -0.084 0.000 2.664 507 I HA 0.082 4.253 4.170 0.002 0.000 0.284 507 I C -2.174 173.925 176.117 -0.031 0.000 1.154 507 I CA -2.007 59.281 61.300 -0.021 0.000 1.402 507 I CB 0.211 38.218 38.000 0.011 0.000 1.395 507 I HN -0.105 nan 8.210 nan 0.000 0.545 508 P HA -0.086 nan 4.420 nan 0.000 0.261 508 P C -0.714 176.579 177.300 -0.011 0.000 1.173 508 P CA 0.168 63.257 63.100 -0.018 0.000 0.760 508 P CB 0.306 32.004 31.700 -0.004 0.000 0.783 509 Q N 2.171 121.962 119.800 -0.016 0.000 2.834 509 Q HA 0.326 4.667 4.340 0.002 0.000 0.271 509 Q C -0.099 175.898 176.000 -0.006 0.000 1.196 509 Q CA -0.031 55.767 55.803 -0.010 0.000 1.063 509 Q CB 0.275 29.004 28.738 -0.015 0.000 1.265 509 Q HN 0.551 nan 8.270 nan 0.000 0.526 510 S N 0.000 115.700 115.700 -0.001 0.000 2.498 510 S HA 0.000 4.471 4.470 0.002 0.000 0.327 510 S CA 0.000 58.200 58.200 0.001 0.000 1.107 510 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 510 S HN 0.000 nan 8.310 nan 0.000 0.517