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 2x9m_1_D DATA FIRST_RESID 187 DATA SEQUENCE QIcLQKTTST ILKPRLISYT LPINTREGVc ITDPLLAVDN GFFAYSHLEK DATA SEQUENCE IGScTRGIAK QRIIGVGEVL DRGDKVPSMF MTNVWTPPNP STIHHcSSTY DATA SEQUENCE HEDFYYTLcA VSHVGDPILN STSWTESLSL IRLAVRPKSD SGDYNQKYIA DATA SEQUENCE ITKVERGKYD KVMPYGPSGI KQGDTLYFPA VGFLPRTEFQ YNDSNcPIIH DATA SEQUENCE cKYSKAENcR LSMGVNSKSH YILRSGLLKY NLSLGGDIIL QFIEIADNRL DATA SEQUENCE TIGSPSKIYN SLGQPVFYQA SYSWDTMIKL GDVDTVDPLR VQWRNNSVIS DATA SEQUENCE RPGQSQcPRF NVcPEVcWEG TYNDAFLIDR LNWVSAGVYL NSNQTAENPV DATA SEQUENCE FAVFKDNEIL YQVPLAEDDT NAQKTITDcF LLENVIWcIS LVEIYDTGDS DATA SEQUENCE VIRPKLFAVK IPAQcSE 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 187 Q HA 0.000 nan 4.340 nan 0.000 0.214 187 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 187 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 187 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 188 I N -1.544 119.027 120.570 0.001 0.000 3.239 188 I HA 0.765 4.935 4.170 0.000 0.000 0.314 188 I C -0.640 175.497 176.117 0.033 0.000 1.126 188 I CA -1.387 59.920 61.300 0.012 0.000 0.973 188 I CB 1.981 40.002 38.000 0.035 0.000 1.252 188 I HN 0.786 nan 8.210 nan 0.000 0.463 189 c N 3.318 121.947 118.600 0.049 0.000 2.629 189 c HA 0.446 5.016 4.570 0.000 0.000 0.410 189 c C 1.061 175.275 174.090 0.208 0.000 1.339 189 c CA -0.104 56.264 56.329 0.065 0.000 1.810 189 c CB -0.915 41.535 42.510 -0.099 0.000 2.549 189 c HN 0.780 nan 8.230 nan 0.000 0.589 190 L N 4.384 125.692 121.223 0.141 0.000 2.858 190 L HA 0.243 4.583 4.340 0.000 0.000 0.251 190 L C 0.918 177.864 176.870 0.127 0.000 1.149 190 L CA 0.170 55.086 54.840 0.128 0.000 0.955 190 L CB -0.302 41.799 42.059 0.070 0.000 1.289 190 L HN 0.727 nan 8.230 nan 0.000 0.542 191 Q N 1.106 120.993 119.800 0.146 0.000 2.235 191 Q HA 0.217 4.557 4.340 0.000 0.000 0.250 191 Q C -0.187 175.917 176.000 0.175 0.000 0.909 191 Q CA -0.366 55.508 55.803 0.118 0.000 0.910 191 Q CB 1.947 30.730 28.738 0.075 0.000 1.223 191 Q HN -0.052 nan 8.270 nan 0.000 0.432 192 K N 1.720 122.194 120.400 0.123 0.000 2.363 192 K HA 0.119 4.439 4.320 0.000 0.000 0.289 192 K C -0.888 175.787 176.600 0.125 0.000 1.063 192 K CA 0.279 56.643 56.287 0.128 0.000 0.967 192 K CB 0.489 33.035 32.500 0.077 0.000 0.987 192 K HN 0.518 nan 8.250 nan 0.000 0.473 193 T N 1.973 116.632 114.554 0.174 0.000 2.912 193 T HA 0.170 4.520 4.350 0.000 0.000 0.299 193 T C 0.251 175.021 174.700 0.116 0.000 1.052 193 T CA -0.645 61.525 62.100 0.115 0.000 0.996 193 T CB 1.830 70.740 68.868 0.069 0.000 1.070 193 T HN 0.579 nan 8.240 nan 0.000 0.465 194 T N 2.393 116.989 114.554 0.070 0.000 3.060 194 T HA 0.298 4.648 4.350 0.000 0.000 0.249 194 T C 0.679 175.403 174.700 0.041 0.000 1.079 194 T CA 0.047 62.184 62.100 0.062 0.000 1.013 194 T CB -0.164 68.732 68.868 0.046 0.000 0.975 194 T HN 0.608 nan 8.240 nan 0.000 0.518 195 S N 2.178 117.890 115.700 0.020 0.000 2.573 195 S HA 0.135 4.605 4.470 0.000 0.000 0.277 195 S C 0.829 175.423 174.600 -0.010 0.000 1.346 195 S CA -0.101 58.096 58.200 -0.006 0.000 1.034 195 S CB 0.860 64.042 63.200 -0.030 0.000 0.879 195 S HN 0.617 nan 8.310 nan 0.000 0.528 196 T N -0.068 114.475 114.554 -0.019 0.000 3.945 196 T HA 0.294 4.644 4.350 0.000 0.000 0.306 196 T C 1.001 175.668 174.700 -0.055 0.000 1.475 196 T CA -0.470 61.617 62.100 -0.021 0.000 1.177 196 T CB -1.174 67.686 68.868 -0.014 0.000 1.272 196 T HN 0.615 nan 8.240 nan 0.000 0.930 197 I N -1.151 119.364 120.570 -0.091 0.000 3.603 197 I HA 0.400 4.570 4.170 0.000 0.000 0.297 197 I C 0.176 176.201 176.117 -0.152 0.000 1.269 197 I CA -0.288 60.917 61.300 -0.158 0.000 1.361 197 I CB 0.076 37.909 38.000 -0.277 0.000 1.063 197 I HN 0.306 nan 8.210 nan 0.000 0.448 198 L N 3.197 124.373 121.223 -0.078 0.000 2.275 198 L HA 0.438 4.779 4.340 0.000 0.000 0.288 198 L C -0.148 176.675 176.870 -0.079 0.000 1.046 198 L CA -0.187 54.616 54.840 -0.061 0.000 0.805 198 L CB 1.127 43.220 42.059 0.057 0.000 1.193 198 L HN 0.131 nan 8.230 nan 0.000 0.426 199 K N 4.477 124.805 120.400 -0.120 0.000 2.624 199 K HA 0.351 4.671 4.320 0.000 0.000 0.200 199 K C -2.467 174.079 176.600 -0.091 0.000 1.036 199 K CA -1.663 54.573 56.287 -0.086 0.000 1.029 199 K CB 1.234 33.691 32.500 -0.071 0.000 1.317 199 K HN 0.266 nan 8.250 nan 0.000 0.555 200 P HA 0.005 nan 4.420 nan 0.000 0.265 200 P C -0.566 176.781 177.300 0.079 0.000 1.193 200 P CA 0.027 63.099 63.100 -0.048 0.000 0.765 200 P CB 0.547 32.197 31.700 -0.083 0.000 0.823 201 R N 1.864 122.439 120.500 0.125 0.000 2.744 201 R HA 0.548 4.888 4.340 0.000 0.000 0.279 201 R C -1.262 175.081 176.300 0.071 0.000 0.977 201 R CA -1.115 55.048 56.100 0.105 0.000 0.906 201 R CB 0.610 30.963 30.300 0.089 0.000 1.197 201 R HN 0.090 nan 8.270 nan 0.000 0.463 202 L N 3.086 124.284 121.223 -0.041 0.000 2.410 202 L HA 0.277 4.618 4.340 0.000 0.000 0.273 202 L C 0.475 177.283 176.870 -0.103 0.000 1.144 202 L CA -0.057 54.671 54.840 -0.188 0.000 0.863 202 L CB 0.530 42.470 42.059 -0.198 0.000 1.140 202 L HN 0.624 nan 8.230 nan 0.000 0.463 203 I N 2.178 122.677 120.570 -0.119 0.000 2.472 203 I HA 0.129 4.299 4.170 0.000 0.000 0.290 203 I C 0.502 176.602 176.117 -0.028 0.000 1.016 203 I CA -0.086 61.166 61.300 -0.080 0.000 1.348 203 I CB 1.303 39.235 38.000 -0.113 0.000 1.417 203 I HN 0.641 nan 8.210 nan 0.000 0.521 204 S N 7.392 123.046 115.700 -0.075 0.000 2.455 204 S HA 0.287 4.757 4.470 0.000 0.000 0.278 204 S C -0.920 173.596 174.600 -0.140 0.000 1.216 204 S CA -0.263 57.866 58.200 -0.119 0.000 1.055 204 S CB -0.185 62.910 63.200 -0.174 0.000 0.939 204 S HN 0.486 nan 8.310 nan 0.000 0.494 205 Y N 1.363 121.447 120.300 -0.360 0.000 2.470 205 Y HA 0.661 5.211 4.550 0.000 0.000 0.341 205 Y C -0.343 175.346 175.900 -0.351 0.000 1.021 205 Y CA -1.100 56.748 58.100 -0.421 0.000 1.025 205 Y CB 0.828 39.033 38.460 -0.425 0.000 1.266 205 Y HN 0.505 nan 8.280 nan 0.000 0.448 206 T N 2.747 117.076 114.554 -0.374 0.000 2.875 206 T HA 0.796 5.146 4.350 0.000 0.000 0.284 206 T C -0.952 173.633 174.700 -0.193 0.000 0.995 206 T CA -0.454 61.459 62.100 -0.312 0.000 1.060 206 T CB 1.404 70.152 68.868 -0.200 0.000 0.967 206 T HN 0.674 nan 8.240 nan 0.000 0.476 207 L N 2.231 123.331 121.223 -0.205 0.000 2.479 207 L HA 0.597 4.937 4.340 0.000 0.000 0.255 207 L C -2.417 174.416 176.870 -0.061 0.000 1.026 207 L CA -2.152 52.624 54.840 -0.106 0.000 0.842 207 L CB 1.303 43.287 42.059 -0.125 0.000 1.444 207 L HN 0.516 nan 8.230 nan 0.000 0.409 208 P HA 0.151 nan 4.420 nan 0.000 0.263 208 P C -0.477 176.822 177.300 -0.002 0.000 1.195 208 P CA -0.141 62.959 63.100 0.001 0.000 0.762 208 P CB 0.068 31.782 31.700 0.022 0.000 0.799 209 I N 3.307 123.865 120.570 -0.019 0.000 2.752 209 I HA -0.056 4.114 4.170 0.000 0.000 0.287 209 I C 1.164 177.281 176.117 -0.001 0.000 1.188 209 I CA -0.062 61.224 61.300 -0.024 0.000 1.427 209 I CB -0.147 37.833 38.000 -0.033 0.000 1.365 209 I HN 0.535 nan 8.210 nan 0.000 0.585 210 N N 3.760 122.460 118.700 -0.000 0.000 2.479 210 N HA -0.053 4.688 4.740 0.000 0.000 0.257 210 N C 0.773 176.282 175.510 -0.001 0.000 1.232 210 N CA 0.002 53.057 53.050 0.008 0.000 0.920 210 N CB 0.318 38.803 38.487 -0.003 0.000 1.105 210 N HN 0.693 nan 8.380 nan 0.000 0.444 211 T N -1.828 112.728 114.554 0.003 0.000 3.067 211 T HA 0.045 4.395 4.350 0.000 0.000 0.261 211 T C 0.705 175.402 174.700 -0.005 0.000 1.110 211 T CA 0.276 62.375 62.100 -0.002 0.000 1.113 211 T CB -0.042 68.826 68.868 -0.000 0.000 0.917 211 T HN 0.887 nan 8.240 nan 0.000 0.499 212 R N -0.849 119.648 120.500 -0.005 0.000 2.829 212 R HA 0.669 5.010 4.340 0.000 0.000 0.267 212 R C -1.441 174.854 176.300 -0.009 0.000 1.051 212 R CA -1.137 54.960 56.100 -0.006 0.000 0.927 212 R CB 1.045 31.342 30.300 -0.004 0.000 1.292 212 R HN 0.172 nan 8.270 nan 0.000 0.445 213 E N -0.618 119.577 120.200 -0.008 0.000 2.450 213 E HA 0.436 4.786 4.350 0.000 0.000 0.248 213 E C -0.328 176.270 176.600 -0.004 0.000 0.930 213 E CA -1.144 55.251 56.400 -0.008 0.000 0.854 213 E CB 1.280 30.975 29.700 -0.008 0.000 1.355 213 E HN 0.870 nan 8.360 nan 0.000 0.402 214 G N -0.000 108.799 108.800 -0.001 0.000 2.314 214 G HA2 -0.195 3.765 3.960 0.000 0.000 0.292 214 G HA3 -0.195 3.765 3.960 0.000 0.000 0.292 214 G C -0.534 174.368 174.900 0.004 0.000 1.059 214 G CA 0.295 45.397 45.100 0.004 0.000 0.982 214 G HN 0.190 nan 8.290 nan 0.000 0.505 215 V N -0.419 119.496 119.914 0.001 0.000 2.841 215 V HA 0.686 4.806 4.120 0.000 0.000 0.310 215 V C 0.065 176.156 176.094 -0.005 0.000 1.090 215 V CA -0.493 61.804 62.300 -0.004 0.000 0.930 215 V CB 2.298 34.112 31.823 -0.016 0.000 1.014 215 V HN 0.801 nan 8.190 nan 0.000 0.425 216 c N 6.631 125.231 118.600 -0.001 0.000 2.379 216 c HA 0.662 5.232 4.570 0.000 0.000 0.323 216 c C -0.620 173.447 174.090 -0.038 0.000 1.262 216 c CA -0.630 55.703 56.329 0.007 0.000 1.581 216 c CB 0.136 42.684 42.510 0.063 0.000 2.221 216 c HN 0.677 nan 8.230 nan 0.000 0.497 217 I N 6.941 127.461 120.570 -0.082 0.000 2.312 217 I HA 0.434 4.604 4.170 0.000 0.000 0.290 217 I C 0.796 176.872 176.117 -0.069 0.000 1.008 217 I CA 0.472 61.670 61.300 -0.169 0.000 1.226 217 I CB 0.754 38.600 38.000 -0.256 0.000 1.371 217 I HN 0.941 nan 8.210 nan 0.000 0.468 218 T N 0.892 115.434 114.554 -0.020 0.000 2.696 218 T HA 0.405 4.755 4.350 0.000 0.000 0.291 218 T C -0.200 174.530 174.700 0.051 0.000 1.095 218 T CA -0.695 61.430 62.100 0.041 0.000 1.026 218 T CB 1.734 70.645 68.868 0.072 0.000 1.390 218 T HN 0.423 nan 8.240 nan 0.000 0.513 219 D N 1.552 121.977 120.400 0.043 0.000 2.697 219 D HA -0.084 4.557 4.640 0.000 0.000 0.238 219 D C -2.524 173.771 176.300 -0.007 0.000 1.152 219 D CA 0.122 54.132 54.000 0.016 0.000 0.666 219 D CB -0.897 39.910 40.800 0.011 0.000 1.037 219 D HN 0.475 nan 8.370 nan 0.000 0.423 220 P HA 0.432 nan 4.420 nan 0.000 0.276 220 P C -0.334 176.898 177.300 -0.114 0.000 1.244 220 P CA -0.657 62.391 63.100 -0.087 0.000 0.801 220 P CB 0.881 32.565 31.700 -0.027 0.000 1.006 221 L N 1.520 122.623 121.223 -0.199 0.000 2.445 221 L HA 0.760 5.100 4.340 0.000 0.000 0.262 221 L C -2.015 174.800 176.870 -0.092 0.000 0.974 221 L CA -1.070 53.698 54.840 -0.119 0.000 0.822 221 L CB 2.033 44.036 42.059 -0.094 0.000 1.339 221 L HN 0.214 nan 8.230 nan 0.000 0.409 222 L N 4.538 125.772 121.223 0.018 0.000 2.516 222 L HA 0.895 5.235 4.340 0.000 0.000 0.267 222 L C -1.338 175.597 176.870 0.108 0.000 0.957 222 L CA -0.004 54.896 54.840 0.100 0.000 0.860 222 L CB 1.813 43.945 42.059 0.122 0.000 1.265 222 L HN 0.752 nan 8.230 nan 0.000 0.403 223 A N 4.576 127.461 122.820 0.108 0.000 2.355 223 A HA 0.892 5.212 4.320 0.000 0.000 0.317 223 A C -1.544 176.165 177.584 0.209 0.000 1.094 223 A CA -0.550 51.570 52.037 0.138 0.000 0.764 223 A CB 1.811 20.848 19.000 0.061 0.000 1.230 223 A HN 0.547 nan 8.150 nan 0.000 0.448 224 V N 2.466 122.519 119.914 0.232 0.000 2.525 224 V HA 0.654 4.774 4.120 0.000 0.000 0.299 224 V C -1.233 174.981 176.094 0.200 0.000 1.034 224 V CA -0.447 61.968 62.300 0.192 0.000 0.863 224 V CB 1.784 33.626 31.823 0.030 0.000 0.999 224 V HN 0.953 nan 8.190 nan 0.000 0.423 225 D N 3.865 124.375 120.400 0.182 0.000 2.931 225 D HA 0.275 4.915 4.640 0.000 0.000 0.215 225 D C -0.048 176.212 176.300 -0.066 0.000 1.297 225 D CA -0.394 53.680 54.000 0.124 0.000 0.892 225 D CB 1.400 42.344 40.800 0.240 0.000 1.642 225 D HN 0.503 nan 8.370 nan 0.000 0.560 226 N N 2.707 121.377 118.700 -0.051 0.000 2.727 226 N HA -0.200 4.540 4.740 0.000 0.000 0.249 226 N C 0.840 176.183 175.510 -0.278 0.000 1.048 226 N CA 2.563 55.554 53.050 -0.099 0.000 0.714 226 N CB -1.140 37.317 38.487 -0.050 0.000 0.959 226 N HN 0.996 nan 8.380 nan 0.000 0.544 227 G N -2.657 105.928 108.800 -0.358 0.000 2.162 227 G HA2 -0.299 3.661 3.960 0.000 0.000 0.260 227 G HA3 -0.299 3.661 3.960 0.000 0.000 0.260 227 G C 0.094 174.512 174.900 -0.804 0.000 0.976 227 G CA 0.607 45.357 45.100 -0.584 0.000 0.655 227 G HN 0.483 nan 8.290 nan 0.000 0.533 228 F N -0.605 119.246 119.950 -0.166 0.000 2.618 228 F HA 0.830 5.357 4.527 0.000 0.000 0.332 228 F C 0.201 176.120 175.800 0.199 0.000 1.061 228 F CA -1.268 56.721 58.000 -0.019 0.000 0.974 228 F CB 1.544 40.448 39.000 -0.161 0.000 1.310 228 F HN 0.200 nan 8.300 nan 0.000 0.491 229 F N 0.234 120.383 119.950 0.331 0.000 2.599 229 F HA 0.944 5.471 4.527 0.000 0.000 0.311 229 F C -1.386 174.421 175.800 0.012 0.000 1.076 229 F CA -1.398 56.708 58.000 0.177 0.000 0.937 229 F CB 1.293 40.322 39.000 0.049 0.000 1.282 229 F HN 0.593 nan 8.300 nan 0.000 0.460 230 A N 2.699 125.311 122.820 -0.348 0.000 2.355 230 A HA 0.742 5.062 4.320 0.000 0.000 0.317 230 A C -2.282 175.314 177.584 0.020 0.000 1.094 230 A CA -0.730 50.977 52.037 -0.550 0.000 0.764 230 A CB 1.010 19.314 19.000 -1.159 0.000 1.230 230 A HN 1.090 nan 8.150 nan 0.000 0.448 231 Y N 1.311 121.582 120.300 -0.049 0.000 2.534 231 Y HA 0.675 5.225 4.550 0.000 0.000 0.345 231 Y C -0.394 175.525 175.900 0.033 0.000 1.031 231 Y CA -0.280 57.882 58.100 0.103 0.000 1.022 231 Y CB 2.033 40.677 38.460 0.306 0.000 1.292 231 Y HN 0.851 nan 8.280 nan 0.000 0.459 232 S N 4.514 119.821 115.700 -0.655 0.000 2.556 232 S HA 0.633 5.103 4.470 0.000 0.000 0.271 232 S C -1.884 172.356 174.600 -0.600 0.000 1.135 232 S CA -0.473 57.447 58.200 -0.468 0.000 0.858 232 S CB 1.042 64.150 63.200 -0.152 0.000 1.114 232 S HN 1.009 nan 8.310 nan 0.000 0.468 233 H N 1.300 120.246 119.070 -0.207 0.000 3.017 233 H HA 0.704 5.260 4.556 0.000 0.000 0.346 233 H C -2.033 173.302 175.328 0.010 0.000 1.286 233 H CA -1.019 54.974 56.048 -0.091 0.000 1.120 233 H CB 1.123 30.887 29.762 0.002 0.000 1.860 233 H HN 0.506 nan 8.280 nan 0.000 0.542 234 L N 1.715 123.102 121.223 0.273 0.000 2.305 234 L HA 0.292 4.633 4.340 0.000 0.000 0.284 234 L C -0.106 176.834 176.870 0.117 0.000 1.013 234 L CA -0.285 54.671 54.840 0.195 0.000 0.819 234 L CB 1.580 43.704 42.059 0.108 0.000 1.227 234 L HN 0.792 nan 8.230 nan 0.000 0.417 235 E N 5.178 125.449 120.200 0.119 0.000 2.167 235 E HA 0.294 4.644 4.350 0.000 0.000 0.284 235 E C -1.078 175.535 176.600 0.022 0.000 1.016 235 E CA -0.463 55.942 56.400 0.008 0.000 0.817 235 E CB 0.721 30.435 29.700 0.024 0.000 1.080 235 E HN 0.523 nan 8.360 nan 0.000 0.397 236 K N 4.410 124.815 120.400 0.008 0.000 2.203 236 K HA 0.426 4.746 4.320 0.000 0.000 0.251 236 K C -0.392 176.215 176.600 0.011 0.000 0.944 236 K CA -0.860 55.437 56.287 0.018 0.000 0.829 236 K CB 1.692 34.208 32.500 0.026 0.000 1.125 236 K HN 0.552 nan 8.250 nan 0.000 0.430 237 I N 2.539 123.116 120.570 0.012 0.000 2.325 237 I HA 0.162 4.332 4.170 0.000 0.000 0.291 237 I C 1.013 177.139 176.117 0.014 0.000 1.019 237 I CA 0.592 61.898 61.300 0.010 0.000 1.302 237 I CB 0.638 38.642 38.000 0.008 0.000 1.401 237 I HN 1.027 nan 8.210 nan 0.000 0.485 238 G N 4.922 113.731 108.800 0.015 0.000 2.848 238 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 238 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 238 G C 0.037 174.952 174.900 0.024 0.000 1.374 238 G CA 0.034 45.145 45.100 0.017 0.000 0.982 238 G HN 0.626 nan 8.290 nan 0.000 0.563 239 S N -0.164 115.549 115.700 0.023 0.000 2.601 239 S HA 0.418 4.889 4.470 0.000 0.000 0.271 239 S C 1.664 176.285 174.600 0.035 0.000 1.305 239 S CA 0.343 58.558 58.200 0.025 0.000 1.022 239 S CB 0.787 63.994 63.200 0.013 0.000 0.940 239 S HN 1.066 nan 8.310 nan 0.000 0.525 240 c N 2.199 120.827 118.600 0.048 0.000 2.457 240 c HA 0.022 4.592 4.570 0.000 0.000 0.278 240 c C 2.699 176.813 174.090 0.040 0.000 1.309 240 c CA 1.034 57.403 56.329 0.068 0.000 1.735 240 c CB -1.746 40.842 42.510 0.130 0.000 1.992 240 c HN 1.016 nan 8.230 nan 0.000 0.493 241 T N -2.087 112.477 114.554 0.017 0.000 3.040 241 T HA 0.101 4.451 4.350 0.000 0.000 0.252 241 T C 1.705 176.413 174.700 0.014 0.000 1.064 241 T CA 0.594 62.700 62.100 0.010 0.000 1.110 241 T CB -0.068 68.794 68.868 -0.009 0.000 0.921 241 T HN 0.254 nan 8.240 nan 0.000 0.480 242 R N 1.230 121.739 120.500 0.014 0.000 2.307 242 R HA 0.484 4.824 4.340 0.000 0.000 0.200 242 R C 1.477 177.789 176.300 0.020 0.000 0.893 242 R CA 0.145 56.255 56.100 0.016 0.000 1.042 242 R CB -0.361 29.945 30.300 0.011 0.000 1.059 242 R HN 0.508 nan 8.270 nan 0.000 0.530 243 G N 0.595 109.408 108.800 0.022 0.000 2.712 243 G HA2 0.117 4.077 3.960 0.000 0.000 0.258 243 G HA3 0.117 4.077 3.960 0.000 0.000 0.258 243 G C -0.136 174.777 174.900 0.022 0.000 1.241 243 G CA -0.481 44.631 45.100 0.021 0.000 0.923 243 G HN 0.054 nan 8.290 nan 0.000 0.548 244 I N 1.316 121.897 120.570 0.019 0.000 2.379 244 I HA 0.224 4.394 4.170 0.000 0.000 0.290 244 I C 1.124 177.253 176.117 0.019 0.000 1.063 244 I CA -0.524 60.786 61.300 0.018 0.000 1.351 244 I CB 0.362 38.370 38.000 0.012 0.000 1.410 244 I HN 0.469 nan 8.210 nan 0.000 0.505 245 A N 6.802 129.635 122.820 0.022 0.000 2.492 245 A HA 0.099 4.419 4.320 0.000 0.000 0.254 245 A C 1.098 178.689 177.584 0.012 0.000 1.091 245 A CA 0.066 52.117 52.037 0.024 0.000 0.768 245 A CB 0.308 19.325 19.000 0.030 0.000 1.028 245 A HN 0.902 nan 8.150 nan 0.000 0.498 246 K N 1.192 121.601 120.400 0.015 0.000 2.312 246 K HA 0.185 4.506 4.320 0.000 0.000 0.206 246 K C 0.539 177.141 176.600 0.003 0.000 1.121 246 K CA 0.442 56.733 56.287 0.007 0.000 0.923 246 K CB 0.281 32.787 32.500 0.010 0.000 1.162 246 K HN 0.760 nan 8.250 nan 0.000 0.478 247 Q N 0.582 120.397 119.800 0.025 0.000 2.315 247 Q HA 0.291 4.632 4.340 0.000 0.000 0.273 247 Q C -1.850 174.191 176.000 0.067 0.000 1.053 247 Q CA -0.992 54.827 55.803 0.025 0.000 0.817 247 Q CB 2.047 30.808 28.738 0.039 0.000 1.326 247 Q HN 0.069 nan 8.270 nan 0.000 0.423 248 R N 4.098 124.607 120.500 0.015 0.000 2.393 248 R HA 0.600 4.940 4.340 0.000 0.000 0.310 248 R C -1.196 175.096 176.300 -0.014 0.000 0.968 248 R CA -0.346 55.775 56.100 0.034 0.000 0.867 248 R CB 0.720 31.026 30.300 0.010 0.000 1.124 248 R HN 0.654 nan 8.270 nan 0.000 0.450 249 I N 1.765 122.328 120.570 -0.012 0.000 2.509 249 I HA 0.569 4.739 4.170 0.000 0.000 0.293 249 I C -0.915 175.228 176.117 0.043 0.000 1.020 249 I CA -1.066 60.218 61.300 -0.026 0.000 1.088 249 I CB 2.027 39.970 38.000 -0.096 0.000 1.267 249 I HN 0.494 nan 8.210 nan 0.000 0.430 250 I N 5.113 125.793 120.570 0.182 0.000 2.389 250 I HA 0.690 4.860 4.170 0.000 0.000 0.288 250 I C 0.290 176.508 176.117 0.167 0.000 0.999 250 I CA -0.451 60.961 61.300 0.187 0.000 1.129 250 I CB 1.843 40.005 38.000 0.270 0.000 1.288 250 I HN 0.865 nan 8.210 nan 0.000 0.444 251 G N 5.089 113.959 108.800 0.118 0.000 2.563 251 G HA2 0.765 4.725 3.960 0.000 0.000 0.302 251 G HA3 0.765 4.725 3.960 0.000 0.000 0.302 251 G C -1.090 173.761 174.900 -0.083 0.000 1.301 251 G CA -0.591 44.552 45.100 0.072 0.000 0.965 251 G HN 0.521 nan 8.290 nan 0.000 0.480 252 V N -1.428 118.379 119.914 -0.178 0.000 3.130 252 V HA 1.083 5.203 4.120 0.000 0.000 0.310 252 V C 0.206 176.023 176.094 -0.463 0.000 1.158 252 V CA -0.077 61.986 62.300 -0.395 0.000 1.029 252 V CB 1.482 33.243 31.823 -0.104 0.000 1.057 252 V HN 1.967 nan 8.190 nan 0.000 0.436 253 G N 0.982 109.385 108.800 -0.660 0.000 0.000 253 G HA2 0.495 4.456 3.960 0.000 0.000 0.000 253 G HA3 0.495 4.456 3.960 0.000 0.000 0.000 253 G C -1.727 173.321 174.900 0.247 0.000 0.000 253 G CA -0.741 44.268 45.100 -0.152 0.000 0.000 253 G HN 0.874 nan 8.290 nan 0.000 0.000 254 E N -0.610 119.856 120.200 0.443 0.000 2.231 254 E HA 0.486 4.836 4.350 0.000 0.000 0.277 254 E C -0.754 176.032 176.600 0.310 0.000 0.999 254 E CA -0.683 55.902 56.400 0.309 0.000 0.827 254 E CB 2.762 32.552 29.700 0.150 0.000 1.101 254 E HN 0.161 nan 8.360 nan 0.000 0.393 255 V N 4.872 124.817 119.914 0.051 0.000 2.333 255 V HA 0.261 4.381 4.120 0.000 0.000 0.274 255 V C -0.042 175.970 176.094 -0.137 0.000 1.028 255 V CA -0.247 62.002 62.300 -0.085 0.000 0.851 255 V CB 0.198 31.846 31.823 -0.292 0.000 1.000 255 V HN 0.466 nan 8.190 nan 0.000 0.456 256 L N 3.084 124.288 121.223 -0.031 0.000 2.303 256 L HA 0.612 4.952 4.340 0.000 0.000 0.266 256 L C -0.129 176.707 176.870 -0.056 0.000 1.011 256 L CA -0.855 53.960 54.840 -0.041 0.000 0.818 256 L CB 1.986 44.056 42.059 0.018 0.000 1.326 256 L HN 0.440 nan 8.230 nan 0.000 0.435 257 D N 0.986 121.341 120.400 -0.074 0.000 2.325 257 D HA 0.072 4.713 4.640 0.000 0.000 0.251 257 D C 1.079 177.354 176.300 -0.041 0.000 1.196 257 D CA -0.262 53.689 54.000 -0.082 0.000 0.866 257 D CB 1.090 41.846 40.800 -0.074 0.000 1.101 257 D HN 0.497 nan 8.370 nan 0.000 0.476 258 R N 3.004 123.486 120.500 -0.029 0.000 2.189 258 R HA 0.044 4.384 4.340 0.000 0.000 0.223 258 R C 1.172 177.471 176.300 -0.002 0.000 1.092 258 R CA 1.074 57.186 56.100 0.019 0.000 0.989 258 R CB 0.172 30.487 30.300 0.025 0.000 0.876 258 R HN 0.496 nan 8.270 nan 0.000 0.457 259 G N 1.238 110.026 108.800 -0.020 0.000 3.505 259 G HA2 -0.210 3.750 3.960 0.000 0.000 0.210 259 G HA3 -0.210 3.750 3.960 0.000 0.000 0.210 259 G C -0.310 174.583 174.900 -0.011 0.000 1.047 259 G CA 0.083 45.174 45.100 -0.015 0.000 0.884 259 G HN 0.446 nan 8.290 nan 0.000 0.434 260 D N 0.892 121.285 120.400 -0.010 0.000 2.894 260 D HA 0.318 4.959 4.640 0.000 0.000 0.273 260 D C 0.670 176.978 176.300 0.013 0.000 1.328 260 D CA -0.423 53.580 54.000 0.005 0.000 0.845 260 D CB -0.107 40.700 40.800 0.012 0.000 1.072 260 D HN 0.452 nan 8.370 nan 0.000 0.484 261 K N -0.721 119.676 120.400 -0.005 0.000 3.071 261 K HA -0.128 4.193 4.320 0.000 0.000 0.265 261 K C -0.882 175.684 176.600 -0.056 0.000 1.060 261 K CA 0.480 56.769 56.287 0.003 0.000 0.767 261 K CB -1.422 31.125 32.500 0.078 0.000 1.241 261 K HN 0.237 nan 8.250 nan 0.000 0.486 262 V N 0.469 120.269 119.914 -0.190 0.000 2.588 262 V HA 0.338 4.459 4.120 0.000 0.000 0.304 262 V C -2.161 173.637 176.094 -0.494 0.000 1.042 262 V CA -1.933 60.095 62.300 -0.453 0.000 0.877 262 V CB 1.899 33.612 31.823 -0.184 0.000 0.996 262 V HN -0.029 nan 8.190 nan 0.000 0.425 263 P HA 0.376 nan 4.420 nan 0.000 0.275 263 P C -0.532 176.624 177.300 -0.240 0.000 1.227 263 P CA 0.079 62.937 63.100 -0.403 0.000 0.781 263 P CB 0.946 32.451 31.700 -0.325 0.000 0.906 264 S N 1.762 117.378 115.700 -0.139 0.000 2.709 264 S HA 0.722 5.192 4.470 0.000 0.000 0.302 264 S C -0.391 174.126 174.600 -0.138 0.000 1.127 264 S CA -0.671 57.452 58.200 -0.128 0.000 0.905 264 S CB 1.112 64.296 63.200 -0.028 0.000 1.151 264 S HN 0.353 nan 8.310 nan 0.000 0.510 265 M N 1.820 121.249 119.600 -0.285 0.000 2.327 265 M HA 0.507 4.987 4.480 0.000 0.000 0.298 265 M C -1.892 174.201 176.300 -0.346 0.000 1.065 265 M CA -0.089 55.035 55.300 -0.294 0.000 0.916 265 M CB 1.622 33.849 32.600 -0.622 0.000 1.630 265 M HN 0.505 nan 8.290 nan 0.000 0.442 266 F N 2.823 122.863 119.950 0.151 0.000 2.496 266 F HA 0.486 5.013 4.527 0.000 0.000 0.341 266 F C 0.015 176.013 175.800 0.330 0.000 1.134 266 F CA -0.740 57.368 58.000 0.180 0.000 0.968 266 F CB 1.722 40.781 39.000 0.099 0.000 1.205 266 F HN 0.509 nan 8.300 nan 0.000 0.436 267 M N 2.781 122.626 119.600 0.408 0.000 2.249 267 M HA 0.148 4.628 4.480 0.000 0.000 0.340 267 M C 0.979 177.399 176.300 0.200 0.000 1.166 267 M CA 0.988 56.462 55.300 0.290 0.000 1.115 267 M CB 0.599 33.317 32.600 0.197 0.000 1.606 267 M HN 0.779 nan 8.290 nan 0.000 0.448 268 T N -0.186 114.437 114.554 0.115 0.000 2.980 268 T HA 0.344 4.694 4.350 0.000 0.000 0.252 268 T C 0.106 174.849 174.700 0.071 0.000 0.962 268 T CA -0.391 61.770 62.100 0.102 0.000 0.932 268 T CB 0.047 68.978 68.868 0.105 0.000 1.188 268 T HN 0.598 nan 8.240 nan 0.000 0.500 269 N N 0.605 119.335 118.700 0.050 0.000 2.478 269 N HA 0.522 5.262 4.740 0.000 0.000 0.291 269 N C -2.033 173.519 175.510 0.070 0.000 1.090 269 N CA -0.266 52.819 53.050 0.058 0.000 0.911 269 N CB 2.524 41.037 38.487 0.043 0.000 1.546 269 N HN 0.116 nan 8.380 nan 0.000 0.500 270 V N 3.261 123.232 119.914 0.095 0.000 2.588 270 V HA 0.526 4.646 4.120 0.000 0.000 0.304 270 V C -0.816 175.384 176.094 0.176 0.000 1.042 270 V CA -0.780 61.588 62.300 0.114 0.000 0.877 270 V CB 1.856 33.721 31.823 0.070 0.000 0.996 270 V HN 0.671 nan 8.190 nan 0.000 0.425 271 W N 3.517 124.821 121.300 0.007 0.000 2.689 271 W HA 0.758 5.418 4.660 0.001 0.000 0.340 271 W C -0.423 176.099 176.519 0.004 0.000 1.060 271 W CA -0.170 57.179 57.345 0.008 0.000 1.218 271 W CB 2.117 31.589 29.460 0.019 0.000 1.410 271 W HN 0.505 nan 8.180 nan 0.000 0.528 272 T N 6.569 120.592 114.554 -0.884 0.000 3.011 272 T HA 0.326 4.676 4.350 0.000 0.000 0.303 272 T C -2.601 171.344 174.700 -1.258 0.000 0.997 272 T CA -0.936 60.679 62.100 -0.808 0.000 1.007 272 T CB 1.666 70.305 68.868 -0.382 0.000 1.017 272 T HN 0.137 nan 8.240 nan 0.000 0.443 273 P HA 0.316 nan 4.420 nan 0.000 0.274 273 P C -1.912 175.143 177.300 -0.408 0.000 1.246 273 P CA -1.356 61.278 63.100 -0.776 0.000 0.795 273 P CB 0.236 31.694 31.700 -0.403 0.000 1.006 274 P HA -0.067 nan 4.420 nan 0.000 0.216 274 P C 0.225 177.444 177.300 -0.135 0.000 1.153 274 P CA 1.452 64.445 63.100 -0.178 0.000 0.844 274 P CB 0.101 31.721 31.700 -0.132 0.000 0.787 275 N N -0.596 118.029 118.700 -0.125 0.000 2.469 275 N HA 0.156 4.896 4.740 0.000 0.000 0.253 275 N C -2.032 173.413 175.510 -0.107 0.000 0.970 275 N CA -2.262 50.727 53.050 -0.102 0.000 0.940 275 N CB 1.366 39.795 38.487 -0.097 0.000 1.128 275 N HN -0.159 nan 8.380 nan 0.000 0.503 276 P HA -0.028 nan 4.420 nan 0.000 0.225 276 P C 0.974 178.240 177.300 -0.056 0.000 1.156 276 P CA 0.824 63.885 63.100 -0.064 0.000 0.787 276 P CB 0.218 31.898 31.700 -0.035 0.000 0.802 277 S N -1.374 114.286 115.700 -0.067 0.000 2.527 277 S HA -0.054 4.417 4.470 0.000 0.000 0.222 277 S C 1.680 176.170 174.600 -0.185 0.000 0.985 277 S CA 1.175 59.342 58.200 -0.054 0.000 0.921 277 S CB -1.665 61.521 63.200 -0.024 0.000 0.772 277 S HN 0.293 nan 8.310 nan 0.000 0.529 278 T N -0.627 113.776 114.554 -0.250 0.000 3.067 278 T HA 0.348 4.698 4.350 0.000 0.000 0.257 278 T C 0.655 175.100 174.700 -0.424 0.000 1.105 278 T CA -0.196 61.698 62.100 -0.344 0.000 1.104 278 T CB -0.328 68.372 68.868 -0.280 0.000 0.925 278 T HN 0.248 nan 8.240 nan 0.000 0.498 279 I N 3.151 123.522 120.570 -0.333 0.000 2.342 279 I HA 0.393 4.563 4.170 0.000 0.000 0.291 279 I C -0.305 175.662 176.117 -0.251 0.000 1.010 279 I CA -0.375 60.821 61.300 -0.174 0.000 1.308 279 I CB 0.377 38.409 38.000 0.053 0.000 1.400 279 I HN 0.325 nan 8.210 nan 0.000 0.488 280 H N 5.364 124.459 119.070 0.042 0.000 2.851 280 H HA 0.369 4.926 4.556 0.000 0.000 0.372 280 H C -0.006 175.336 175.328 0.023 0.000 1.158 280 H CA -0.579 55.438 56.048 -0.052 0.000 1.159 280 H CB 1.437 31.152 29.762 -0.080 0.000 1.757 280 H HN 0.510 nan 8.280 nan 0.000 0.546 281 H N -1.019 118.160 119.070 0.182 0.000 2.820 281 H HA -0.168 4.389 4.556 0.000 0.000 0.295 281 H C 0.007 175.408 175.328 0.122 0.000 1.187 281 H CA 0.555 56.688 56.048 0.142 0.000 1.144 281 H CB -1.815 28.025 29.762 0.131 0.000 1.354 281 H HN 0.460 nan 8.280 nan 0.000 0.395 282 c N 0.934 119.632 118.600 0.163 0.000 2.597 282 c HA 0.270 4.840 4.570 0.000 0.000 0.412 282 c C 1.415 175.599 174.090 0.156 0.000 1.348 282 c CA 0.539 56.947 56.329 0.132 0.000 1.769 282 c CB 0.640 43.209 42.510 0.099 0.000 2.641 282 c HN 0.620 nan 8.230 nan 0.000 0.612 283 S N 1.463 117.280 115.700 0.195 0.000 2.541 283 S HA 0.673 5.143 4.470 0.000 0.000 0.280 283 S C -0.792 174.076 174.600 0.447 0.000 1.112 283 S CA -0.378 58.006 58.200 0.307 0.000 0.925 283 S CB 1.311 64.763 63.200 0.419 0.000 1.067 283 S HN 0.814 nan 8.310 nan 0.000 0.479 284 S N 2.222 118.150 115.700 0.380 0.000 2.513 284 S HA 0.795 5.265 4.470 0.000 0.000 0.299 284 S C -1.156 173.669 174.600 0.376 0.000 1.087 284 S CA -0.659 57.782 58.200 0.402 0.000 1.012 284 S CB 1.880 65.168 63.200 0.146 0.000 1.044 284 S HN 0.723 nan 8.310 nan 0.000 0.485 285 T N 2.551 117.371 114.554 0.444 0.000 2.991 285 T HA 0.343 4.694 4.350 0.000 0.000 0.303 285 T C -1.431 173.501 174.700 0.387 0.000 1.015 285 T CA -0.505 61.745 62.100 0.250 0.000 1.007 285 T CB 0.825 69.469 68.868 -0.374 0.000 1.034 285 T HN 0.546 nan 8.240 nan 0.000 0.446 286 Y N 3.626 123.925 120.300 -0.000 0.000 2.299 286 Y HA 0.563 5.114 4.550 0.000 0.000 0.326 286 Y C -0.092 175.814 175.900 0.010 0.000 1.164 286 Y CA -0.328 57.535 58.100 -0.396 0.000 1.234 286 Y CB 0.653 38.570 38.460 -0.906 0.000 1.219 286 Y HN 0.735 nan 8.280 nan 0.000 0.497 287 H N 5.586 124.091 119.070 -0.941 0.000 3.099 287 H HA 0.164 4.720 4.556 0.000 0.000 0.342 287 H C -1.042 173.870 175.328 -0.693 0.000 1.054 287 H CA -0.487 55.096 56.048 -0.775 0.000 1.328 287 H CB 1.181 30.757 29.762 -0.310 0.000 1.876 287 H HN 0.965 nan 8.280 nan 0.000 0.495 288 E N 4.033 123.565 120.200 -1.113 0.000 2.216 288 E HA -0.274 4.076 4.350 0.000 0.000 0.162 288 E C -0.434 175.838 176.600 -0.548 0.000 1.642 288 E CA 1.208 57.231 56.400 -0.628 0.000 0.599 288 E CB -0.545 28.865 29.700 -0.483 0.000 1.045 288 E HN 0.784 nan 8.360 nan 0.000 0.308 289 D N -2.041 118.068 120.400 -0.485 0.000 2.653 289 D HA -0.215 4.426 4.640 0.000 0.000 0.184 289 D C -0.265 175.542 176.300 -0.823 0.000 0.993 289 D CA 1.816 55.439 54.000 -0.628 0.000 1.027 289 D CB -1.048 39.281 40.800 -0.785 0.000 1.089 289 D HN 0.281 nan 8.370 nan 0.000 0.447 290 F N -0.325 119.465 119.950 -0.266 0.000 2.546 290 F HA 0.548 5.075 4.527 0.000 0.000 0.320 290 F C 0.126 175.818 175.800 -0.181 0.000 1.076 290 F CA -1.035 56.767 58.000 -0.331 0.000 0.928 290 F CB 1.057 39.677 39.000 -0.632 0.000 1.189 290 F HN -0.282 nan 8.300 nan 0.000 0.465 291 Y N 1.391 121.756 120.300 0.108 0.000 2.320 291 Y HA 0.397 4.947 4.550 0.000 0.000 0.334 291 Y C -0.882 175.047 175.900 0.048 0.000 1.055 291 Y CA -0.534 57.683 58.100 0.195 0.000 1.143 291 Y CB 0.966 39.515 38.460 0.149 0.000 1.193 291 Y HN 0.444 nan 8.280 nan 0.000 0.477 292 Y N 2.019 122.544 120.300 0.375 0.000 2.342 292 Y HA 0.326 4.876 4.550 0.000 0.000 0.338 292 Y C 0.360 176.498 175.900 0.396 0.000 0.965 292 Y CA -1.011 57.269 58.100 0.301 0.000 1.159 292 Y CB 1.421 40.094 38.460 0.354 0.000 1.157 292 Y HN 0.474 nan 8.280 nan 0.000 0.486 293 T N 2.654 117.392 114.554 0.306 0.000 2.824 293 T HA 0.632 4.983 4.350 0.000 0.000 0.280 293 T C -1.259 173.460 174.700 0.033 0.000 0.995 293 T CA -0.757 61.490 62.100 0.245 0.000 1.009 293 T CB 1.256 70.202 68.868 0.130 0.000 0.955 293 T HN 0.472 nan 8.240 nan 0.000 0.452 294 L N 4.121 125.304 121.223 -0.066 0.000 2.333 294 L HA 0.760 5.100 4.340 0.000 0.000 0.280 294 L C -0.982 175.822 176.870 -0.111 0.000 1.004 294 L CA -0.176 54.488 54.840 -0.294 0.000 0.820 294 L CB 0.871 42.429 42.059 -0.835 0.000 1.247 294 L HN 1.040 nan 8.230 nan 0.000 0.416 295 c N 2.678 121.236 118.600 -0.068 0.000 3.044 295 c HA 0.918 5.489 4.570 0.000 0.000 0.315 295 c C 0.155 174.294 174.090 0.082 0.000 1.320 295 c CA -1.022 55.334 56.329 0.045 0.000 1.582 295 c CB 1.567 44.125 42.510 0.080 0.000 2.039 295 c HN 0.935 nan 8.230 nan 0.000 0.466 296 A N 0.760 123.671 122.820 0.152 0.000 2.301 296 A HA 0.652 4.972 4.320 0.000 0.000 0.298 296 A C -0.631 177.080 177.584 0.212 0.000 1.185 296 A CA -0.165 52.006 52.037 0.223 0.000 0.830 296 A CB 0.242 19.337 19.000 0.158 0.000 1.112 296 A HN 0.768 nan 8.150 nan 0.000 0.508 297 V N 2.747 122.835 119.914 0.290 0.000 2.348 297 V HA 0.535 4.655 4.120 0.000 0.000 0.270 297 V C 0.447 176.786 176.094 0.410 0.000 1.037 297 V CA -0.030 62.418 62.300 0.246 0.000 0.872 297 V CB 0.835 32.793 31.823 0.224 0.000 1.002 297 V HN 0.890 nan 8.190 nan 0.000 0.464 298 S N 2.632 118.501 115.700 0.280 0.000 2.536 298 S HA 0.585 5.056 4.470 0.000 0.000 0.287 298 S C -0.173 174.551 174.600 0.206 0.000 1.101 298 S CA -0.539 57.915 58.200 0.424 0.000 0.950 298 S CB 1.159 64.628 63.200 0.447 0.000 1.056 298 S HN 0.813 nan 8.310 nan 0.000 0.481 299 H N 1.892 121.075 119.070 0.188 0.000 2.542 299 H HA 0.266 4.823 4.556 0.000 0.000 0.283 299 H C 0.943 176.350 175.328 0.132 0.000 1.059 299 H CA 0.648 56.768 56.048 0.120 0.000 1.162 299 H CB 0.642 30.450 29.762 0.077 0.000 1.539 299 H HN 0.365 nan 8.280 nan 0.000 0.543 300 V N -3.534 116.540 119.914 0.267 0.000 3.166 300 V HA 0.648 4.769 4.120 0.000 0.000 0.332 300 V C 1.007 177.206 176.094 0.174 0.000 1.434 300 V CA 0.115 62.537 62.300 0.204 0.000 1.121 300 V CB -0.066 31.882 31.823 0.209 0.000 1.062 300 V HN 0.457 nan 8.190 nan 0.000 0.489 301 G N 1.056 109.983 108.800 0.212 0.000 2.584 301 G HA2 -0.245 3.716 3.960 0.000 0.000 0.229 301 G HA3 -0.245 3.716 3.960 0.000 0.000 0.229 301 G C -0.459 174.470 174.900 0.048 0.000 1.320 301 G CA 0.113 45.322 45.100 0.182 0.000 0.891 301 G HN 0.697 nan 8.290 nan 0.000 0.573 302 D N 1.406 121.686 120.400 -0.200 0.000 2.451 302 D HA 0.267 4.907 4.640 0.000 0.000 0.254 302 D C -0.501 175.731 176.300 -0.113 0.000 1.204 302 D CA -1.013 52.826 54.000 -0.268 0.000 0.896 302 D CB 0.967 41.679 40.800 -0.147 0.000 1.136 302 D HN 0.034 nan 8.370 nan 0.000 0.499 303 P HA -0.145 nan 4.420 nan 0.000 0.218 303 P C 1.641 178.882 177.300 -0.098 0.000 1.146 303 P CA 0.512 63.368 63.100 -0.408 0.000 0.813 303 P CB 0.292 31.246 31.700 -1.243 0.000 0.778 304 I N -1.298 119.249 120.570 -0.038 0.000 2.226 304 I HA -0.170 4.000 4.170 0.000 0.000 0.245 304 I C 2.054 178.184 176.117 0.023 0.000 1.100 304 I CA 1.624 62.928 61.300 0.007 0.000 1.374 304 I CB -1.271 36.739 38.000 0.016 0.000 1.057 304 I HN 0.031 nan 8.210 nan 0.000 0.413 305 L N -0.235 121.018 121.223 0.049 0.000 2.558 305 L HA 0.044 4.384 4.340 0.000 0.000 0.225 305 L C 0.586 177.489 176.870 0.056 0.000 1.128 305 L CA 0.395 55.265 54.840 0.051 0.000 0.868 305 L CB -0.267 41.842 42.059 0.084 0.000 1.006 305 L HN 0.212 nan 8.230 nan 0.000 0.454 306 N N -1.030 117.710 118.700 0.067 0.000 2.664 306 N HA 0.114 4.854 4.740 0.000 0.000 0.287 306 N C 0.629 176.217 175.510 0.129 0.000 1.869 306 N CA 0.028 53.133 53.050 0.092 0.000 0.832 306 N CB 0.633 39.176 38.487 0.094 0.000 1.293 306 N HN -0.177 nan 8.380 nan 0.000 0.498 307 S N -1.106 114.691 115.700 0.161 0.000 2.356 307 S HA -0.155 4.315 4.470 0.000 0.000 0.223 307 S C 2.040 176.780 174.600 0.233 0.000 1.032 307 S CA 2.113 60.430 58.200 0.194 0.000 1.005 307 S CB -0.297 63.157 63.200 0.424 0.000 0.867 307 S HN 0.718 nan 8.310 nan 0.000 0.449 308 T N 0.474 115.171 114.554 0.239 0.000 2.788 308 T HA -0.035 4.315 4.350 0.000 0.000 0.268 308 T C 1.865 176.599 174.700 0.056 0.000 1.044 308 T CA 1.653 63.818 62.100 0.108 0.000 1.139 308 T CB -0.528 68.284 68.868 -0.094 0.000 0.867 308 T HN 0.256 nan 8.240 nan 0.000 0.454 309 S N -0.032 115.716 115.700 0.081 0.000 2.414 309 S HA 0.073 4.543 4.470 0.000 0.000 0.227 309 S C 0.342 175.003 174.600 0.103 0.000 1.022 309 S CA -0.064 58.180 58.200 0.073 0.000 0.958 309 S CB -0.491 62.762 63.200 0.089 0.000 0.797 309 S HN 0.759 nan 8.310 nan 0.000 0.493 310 W N 4.249 125.515 121.300 -0.058 0.000 2.655 310 W HA 0.266 4.926 4.660 0.000 0.000 0.333 310 W C 0.380 176.827 176.519 -0.119 0.000 1.382 310 W CA -0.346 56.951 57.345 -0.079 0.000 1.398 310 W CB -0.355 29.029 29.460 -0.127 0.000 1.481 310 W HN -0.113 nan 8.180 nan 0.000 0.526 311 T N 6.043 120.311 114.554 -0.477 0.000 2.779 311 T HA -0.002 4.349 4.350 0.000 0.000 0.296 311 T C 0.141 174.125 174.700 -1.193 0.000 0.938 311 T CA -0.444 61.279 62.100 -0.628 0.000 1.119 311 T CB 0.171 68.832 68.868 -0.344 0.000 0.891 311 T HN 0.535 nan 8.240 nan 0.000 0.526 312 E N 4.031 123.475 120.200 -1.260 0.000 2.491 312 E HA 0.085 4.436 4.350 0.000 0.000 0.250 312 E C -0.804 175.350 176.600 -0.744 0.000 1.061 312 E CA 0.112 55.588 56.400 -1.540 0.000 0.942 312 E CB 0.123 29.307 29.700 -0.859 0.000 0.957 312 E HN 0.547 nan 8.360 nan 0.000 0.480 313 S N 5.291 120.705 115.700 -0.476 0.000 2.672 313 S HA 0.515 4.985 4.470 0.000 0.000 0.291 313 S C -0.957 173.723 174.600 0.135 0.000 1.145 313 S CA -0.738 57.412 58.200 -0.083 0.000 1.013 313 S CB 0.530 63.719 63.200 -0.017 0.000 1.017 313 S HN 0.493 nan 8.310 nan 0.000 0.487 314 L N 3.523 124.771 121.223 0.041 0.000 2.341 314 L HA 0.825 5.165 4.340 0.000 0.000 0.267 314 L C -0.273 176.551 176.870 -0.077 0.000 1.009 314 L CA -0.719 54.136 54.840 0.024 0.000 0.819 314 L CB 2.394 44.442 42.059 -0.018 0.000 1.323 314 L HN 0.782 nan 8.230 nan 0.000 0.425 315 S N 1.708 117.328 115.700 -0.134 0.000 2.596 315 S HA 0.701 5.171 4.470 0.000 0.000 0.270 315 S C -1.621 172.757 174.600 -0.369 0.000 1.155 315 S CA -0.830 57.183 58.200 -0.311 0.000 0.827 315 S CB 2.316 65.278 63.200 -0.397 0.000 1.130 315 S HN 0.410 nan 8.310 nan 0.000 0.467 316 L N 1.814 122.732 121.223 -0.507 0.000 2.381 316 L HA 0.635 4.975 4.340 0.000 0.000 0.274 316 L C -1.871 174.719 176.870 -0.467 0.000 0.988 316 L CA -0.856 53.745 54.840 -0.398 0.000 0.824 316 L CB 1.084 42.941 42.059 -0.337 0.000 1.263 316 L HN 0.839 nan 8.230 nan 0.000 0.410 317 I N 5.168 125.506 120.570 -0.388 0.000 2.328 317 I HA 0.413 4.584 4.170 0.000 0.000 0.287 317 I C 0.423 176.351 176.117 -0.315 0.000 1.012 317 I CA -0.166 60.842 61.300 -0.488 0.000 1.195 317 I CB 1.068 38.607 38.000 -0.769 0.000 1.350 317 I HN 0.422 nan 8.210 nan 0.000 0.464 318 R N 7.275 127.563 120.500 -0.354 0.000 2.198 318 R HA 0.623 4.963 4.340 0.000 0.000 0.339 318 R C -1.448 174.622 176.300 -0.383 0.000 1.020 318 R CA -0.472 55.356 56.100 -0.453 0.000 0.864 318 R CB 0.561 30.470 30.300 -0.653 0.000 1.105 318 R HN 0.635 nan 8.270 nan 0.000 0.463 319 L N 3.500 124.581 121.223 -0.236 0.000 2.329 319 L HA 0.552 4.892 4.340 0.000 0.000 0.279 319 L C 0.053 176.922 176.870 -0.002 0.000 1.014 319 L CA -1.051 53.727 54.840 -0.104 0.000 0.814 319 L CB 1.951 43.995 42.059 -0.024 0.000 1.257 319 L HN 0.658 nan 8.230 nan 0.000 0.424 320 A N 1.964 124.776 122.820 -0.014 0.000 2.366 320 A HA 0.374 4.694 4.320 0.000 0.000 0.272 320 A C 0.990 178.510 177.584 -0.107 0.000 1.135 320 A CA -0.364 51.618 52.037 -0.091 0.000 0.804 320 A CB 0.923 19.682 19.000 -0.403 0.000 1.064 320 A HN 0.750 nan 8.150 nan 0.000 0.499 321 V N 0.639 120.432 119.914 -0.202 0.000 2.970 321 V HA 0.122 4.242 4.120 0.000 0.000 0.260 321 V C 0.737 176.765 176.094 -0.110 0.000 1.100 321 V CA 1.088 63.255 62.300 -0.221 0.000 1.122 321 V CB -0.749 30.660 31.823 -0.690 0.000 0.721 321 V HN 0.691 nan 8.190 nan 0.000 0.483 322 R N 1.165 121.616 120.500 -0.082 0.000 2.607 322 R HA 0.435 4.775 4.340 0.000 0.000 0.278 322 R C -2.923 173.457 176.300 0.134 0.000 1.637 322 R CA -1.698 54.431 56.100 0.048 0.000 1.325 322 R CB 1.378 31.717 30.300 0.065 0.000 1.211 322 R HN 0.315 nan 8.270 nan 0.000 0.565 323 P HA 0.037 nan 4.420 nan 0.000 0.266 323 P C -0.687 176.728 177.300 0.192 0.000 1.195 323 P CA -0.077 63.142 63.100 0.198 0.000 0.768 323 P CB 0.687 32.462 31.700 0.125 0.000 0.838 324 K N 1.224 121.764 120.400 0.233 0.000 2.292 324 K HA 0.410 4.731 4.320 0.000 0.000 0.257 324 K C -0.128 176.517 176.600 0.076 0.000 0.940 324 K CA -0.482 55.853 56.287 0.081 0.000 0.811 324 K CB 1.024 33.474 32.500 -0.084 0.000 1.120 324 K HN 0.416 nan 8.250 nan 0.000 0.428 325 S N 1.675 117.401 115.700 0.043 0.000 2.585 325 S HA 0.152 4.623 4.470 0.000 0.000 0.273 325 S C 0.150 174.765 174.600 0.024 0.000 1.339 325 S CA -0.375 57.849 58.200 0.039 0.000 1.028 325 S CB 0.563 63.779 63.200 0.028 0.000 0.906 325 S HN 0.736 nan 8.310 nan 0.000 0.528 326 D N 0.300 120.720 120.400 0.032 0.000 2.723 326 D HA -0.164 4.476 4.640 0.000 0.000 0.236 326 D C 0.381 176.692 176.300 0.019 0.000 1.138 326 D CA 1.115 55.130 54.000 0.023 0.000 0.676 326 D CB -1.376 39.431 40.800 0.011 0.000 1.069 326 D HN 0.789 nan 8.370 nan 0.000 0.430 327 S N -2.228 113.496 115.700 0.039 0.000 2.623 327 S HA 0.867 5.337 4.470 0.000 0.000 0.287 327 S C 1.146 175.791 174.600 0.075 0.000 1.123 327 S CA -0.008 58.219 58.200 0.045 0.000 1.016 327 S CB 1.775 65.010 63.200 0.058 0.000 1.233 327 S HN 0.212 nan 8.310 nan 0.000 0.512 328 G N -0.170 108.692 108.800 0.103 0.000 2.694 328 G HA2 0.250 4.210 3.960 0.000 0.000 0.212 328 G HA3 0.250 4.210 3.960 0.000 0.000 0.212 328 G C 0.064 175.027 174.900 0.105 0.000 2.030 328 G CA 0.011 45.164 45.100 0.089 0.000 0.731 328 G HN 0.580 nan 8.290 nan 0.000 0.795 329 D N -0.516 119.940 120.400 0.093 0.000 2.310 329 D HA -0.045 4.596 4.640 0.000 0.000 0.212 329 D C 1.725 178.065 176.300 0.067 0.000 0.965 329 D CA 0.326 54.360 54.000 0.057 0.000 0.879 329 D CB -0.085 40.725 40.800 0.017 0.000 0.921 329 D HN 0.254 nan 8.370 nan 0.000 0.510 330 Y N 2.053 122.374 120.300 0.036 0.000 2.069 330 Y HA -0.337 4.213 4.550 0.000 0.000 0.278 330 Y C 1.857 177.841 175.900 0.140 0.000 1.175 330 Y CA 1.862 60.033 58.100 0.117 0.000 1.134 330 Y CB -0.246 38.303 38.460 0.150 0.000 0.965 330 Y HN -0.059 nan 8.280 nan 0.000 0.498 331 N N -0.051 118.733 118.700 0.140 0.000 2.062 331 N HA -0.101 4.639 4.740 0.000 0.000 0.191 331 N C -0.209 175.285 175.510 -0.028 0.000 1.042 331 N CA 1.538 54.619 53.050 0.052 0.000 0.845 331 N CB -0.190 38.377 38.487 0.133 0.000 1.024 331 N HN 0.510 nan 8.380 nan 0.000 0.424 332 Q N -0.471 119.325 119.800 -0.006 0.000 2.305 332 Q HA 0.450 4.790 4.340 0.000 0.000 0.271 332 Q C -1.110 174.853 176.000 -0.062 0.000 1.046 332 Q CA -0.505 55.276 55.803 -0.037 0.000 0.798 332 Q CB 3.166 31.960 28.738 0.092 0.000 1.286 332 Q HN -0.038 nan 8.270 nan 0.000 0.435 333 K N 2.202 122.510 120.400 -0.155 0.000 2.535 333 K HA 0.346 4.666 4.320 0.000 0.000 0.250 333 K C -2.090 174.429 176.600 -0.135 0.000 0.948 333 K CA -0.616 55.600 56.287 -0.118 0.000 0.796 333 K CB 1.599 33.994 32.500 -0.174 0.000 1.216 333 K HN 0.641 nan 8.250 nan 0.000 0.432 334 Y N 5.488 125.687 120.300 -0.167 0.000 2.331 334 Y HA 0.493 5.044 4.550 0.000 0.000 0.338 334 Y C -1.118 174.713 175.900 -0.115 0.000 0.976 334 Y CA -0.648 57.341 58.100 -0.185 0.000 1.137 334 Y CB 0.758 39.169 38.460 -0.081 0.000 1.172 334 Y HN 0.451 nan 8.280 nan 0.000 0.478 335 I N 6.113 126.343 120.570 -0.567 0.000 2.418 335 I HA 0.517 4.687 4.170 0.000 0.000 0.287 335 I C -0.438 175.369 176.117 -0.518 0.000 1.008 335 I CA -0.964 60.106 61.300 -0.384 0.000 1.104 335 I CB 1.795 39.636 38.000 -0.264 0.000 1.264 335 I HN 0.761 nan 8.210 nan 0.000 0.438 336 A N 7.695 130.346 122.820 -0.282 0.000 2.354 336 A HA 0.531 4.851 4.320 0.000 0.000 0.281 336 A C -0.075 177.413 177.584 -0.160 0.000 1.174 336 A CA -0.388 51.538 52.037 -0.186 0.000 0.828 336 A CB 0.031 19.019 19.000 -0.019 0.000 1.099 336 A HN 0.546 nan 8.150 nan 0.000 0.516 337 I N 3.988 124.451 120.570 -0.178 0.000 2.452 337 I HA 0.092 4.262 4.170 0.000 0.000 0.287 337 I C 1.084 177.136 176.117 -0.108 0.000 1.079 337 I CA 0.488 61.691 61.300 -0.162 0.000 1.387 337 I CB 0.282 38.170 38.000 -0.187 0.000 1.404 337 I HN 0.730 nan 8.210 nan 0.000 0.522 338 T N 5.248 119.749 114.554 -0.088 0.000 3.045 338 T HA 0.076 4.427 4.350 0.000 0.000 0.239 338 T C 0.834 175.499 174.700 -0.060 0.000 1.008 338 T CA 0.343 62.403 62.100 -0.066 0.000 1.143 338 T CB 0.201 69.040 68.868 -0.049 0.000 0.894 338 T HN 0.412 nan 8.240 nan 0.000 0.451 339 K N 2.521 122.889 120.400 -0.054 0.000 2.273 339 K HA 0.496 4.817 4.320 0.000 0.000 0.287 339 K C -1.348 175.232 176.600 -0.033 0.000 1.089 339 K CA -0.134 56.132 56.287 -0.034 0.000 0.909 339 K CB 1.130 33.618 32.500 -0.020 0.000 1.123 339 K HN 0.037 nan 8.250 nan 0.000 0.473 340 V N 2.803 122.703 119.914 -0.023 0.000 2.483 340 V HA 0.172 4.292 4.120 0.000 0.000 0.297 340 V C -0.596 175.513 176.094 0.025 0.000 1.027 340 V CA -0.849 61.447 62.300 -0.005 0.000 0.855 340 V CB 1.687 33.497 31.823 -0.022 0.000 0.995 340 V HN 0.627 nan 8.190 nan 0.000 0.424 341 E N 4.060 124.295 120.200 0.058 0.000 2.073 341 E HA 0.433 4.784 4.350 0.000 0.000 0.269 341 E C 0.656 177.342 176.600 0.143 0.000 0.917 341 E CA -0.417 56.034 56.400 0.086 0.000 0.757 341 E CB 0.682 30.431 29.700 0.082 0.000 1.111 341 E HN 0.655 nan 8.360 nan 0.000 0.410 342 R N 3.268 123.856 120.500 0.147 0.000 2.565 342 R HA 0.406 4.746 4.340 0.000 0.000 0.347 342 R C 1.021 177.501 176.300 0.300 0.000 1.010 342 R CA 0.012 56.234 56.100 0.203 0.000 1.126 342 R CB 0.301 30.657 30.300 0.093 0.000 1.331 342 R HN 0.599 nan 8.270 nan 0.000 0.552 343 G N 3.392 112.342 108.800 0.250 0.000 2.565 343 G HA2 -0.470 3.491 3.960 0.000 0.000 0.295 343 G HA3 -0.470 3.491 3.960 0.000 0.000 0.295 343 G C 0.469 175.491 174.900 0.205 0.000 1.165 343 G CA 0.729 45.983 45.100 0.257 0.000 0.977 343 G HN 0.445 nan 8.290 nan 0.000 0.546 344 K N 0.011 120.541 120.400 0.216 0.000 2.358 344 K HA 0.378 4.698 4.320 0.000 0.000 0.197 344 K C -0.002 176.556 176.600 -0.070 0.000 1.025 344 K CA -0.229 56.084 56.287 0.043 0.000 1.104 344 K CB 0.404 32.888 32.500 -0.027 0.000 0.855 344 K HN 0.431 nan 8.250 nan 0.000 0.531 345 Y N 2.056 122.409 120.300 0.088 0.000 2.309 345 Y HA 0.039 4.589 4.550 0.000 0.000 0.327 345 Y C 1.080 176.993 175.900 0.021 0.000 1.172 345 Y CA -0.405 57.717 58.100 0.037 0.000 1.280 345 Y CB 1.150 39.544 38.460 -0.111 0.000 1.234 345 Y HN -0.039 nan 8.280 nan 0.000 0.512 346 D N 1.327 121.821 120.400 0.157 0.000 2.097 346 D HA -0.049 4.591 4.640 0.000 0.000 0.197 346 D C -0.145 176.150 176.300 -0.009 0.000 0.984 346 D CA 1.662 55.719 54.000 0.096 0.000 0.826 346 D CB 0.242 41.162 40.800 0.200 0.000 0.973 346 D HN 0.470 nan 8.370 nan 0.000 0.460 347 K N -0.710 119.667 120.400 -0.039 0.000 2.426 347 K HA 0.563 4.884 4.320 0.000 0.000 0.251 347 K C -1.115 175.510 176.600 0.043 0.000 0.941 347 K CA -0.897 55.326 56.287 -0.106 0.000 0.808 347 K CB 3.473 35.735 32.500 -0.396 0.000 1.265 347 K HN -0.155 nan 8.250 nan 0.000 0.432 348 V N -1.355 118.571 119.914 0.020 0.000 3.040 348 V HA 0.773 4.893 4.120 0.000 0.000 0.312 348 V C -0.818 175.368 176.094 0.154 0.000 1.115 348 V CA -0.939 61.334 62.300 -0.045 0.000 0.998 348 V CB 2.043 33.688 31.823 -0.296 0.000 1.042 348 V HN 0.911 nan 8.190 nan 0.000 0.433 349 M N 2.818 122.490 119.600 0.119 0.000 2.471 349 M HA 0.557 5.038 4.480 0.000 0.000 0.284 349 M C -3.149 173.214 176.300 0.106 0.000 1.203 349 M CA -1.475 53.896 55.300 0.118 0.000 0.915 349 M CB 3.119 35.731 32.600 0.020 0.000 1.734 349 M HN 0.640 nan 8.290 nan 0.000 0.485 350 P HA 0.094 nan 4.420 nan 0.000 0.271 350 P C -1.765 175.683 177.300 0.247 0.000 1.216 350 P CA 0.352 63.561 63.100 0.183 0.000 0.776 350 P CB 0.199 31.977 31.700 0.129 0.000 0.881 351 Y N 1.699 122.053 120.300 0.091 0.000 2.517 351 Y HA 0.470 5.021 4.550 0.000 0.000 0.328 351 Y C -0.158 175.782 175.900 0.068 0.000 1.130 351 Y CA -0.329 57.787 58.100 0.026 0.000 1.280 351 Y CB 0.644 39.069 38.460 -0.058 0.000 1.101 351 Y HN 0.789 nan 8.280 nan 0.000 0.610 352 G N 2.842 111.704 108.800 0.103 0.000 2.339 352 G HA2 0.097 4.057 3.960 0.000 0.000 0.302 352 G HA3 0.097 4.057 3.960 0.000 0.000 0.302 352 G C -3.135 171.799 174.900 0.057 0.000 1.425 352 G CA -0.894 44.206 45.100 -0.001 0.000 0.899 352 G HN 0.040 nan 8.290 nan 0.000 0.619 353 P HA 0.151 nan 4.420 nan 0.000 0.220 353 P C 0.719 178.103 177.300 0.141 0.000 1.154 353 P CA 1.317 64.445 63.100 0.048 0.000 0.830 353 P CB 0.368 32.072 31.700 0.006 0.000 0.803 354 S N -2.454 113.352 115.700 0.177 0.000 2.547 354 S HA 0.729 5.199 4.470 0.000 0.000 0.270 354 S C -0.368 174.346 174.600 0.191 0.000 1.150 354 S CA -0.452 57.872 58.200 0.206 0.000 0.850 354 S CB 1.652 64.985 63.200 0.222 0.000 1.118 354 S HN 0.217 nan 8.310 nan 0.000 0.461 355 G N 0.446 109.321 108.800 0.125 0.000 3.211 355 G HA2 0.845 4.806 3.960 0.000 0.000 0.262 355 G HA3 0.845 4.806 3.960 0.000 0.000 0.262 355 G C -0.706 174.248 174.900 0.089 0.000 1.352 355 G CA -0.813 44.327 45.100 0.067 0.000 1.004 355 G HN 1.441 nan 8.290 nan 0.000 0.559 356 I N -2.576 118.042 120.570 0.080 0.000 3.002 356 I HA 0.748 4.918 4.170 0.000 0.000 0.310 356 I C -0.738 175.438 176.117 0.098 0.000 1.087 356 I CA -1.297 60.075 61.300 0.119 0.000 1.017 356 I CB 2.649 40.728 38.000 0.132 0.000 1.226 356 I HN 0.569 nan 8.210 nan 0.000 0.443 357 K N 2.560 123.026 120.400 0.110 0.000 2.164 357 K HA 0.537 4.857 4.320 0.000 0.000 0.258 357 K C -1.272 175.402 176.600 0.125 0.000 0.951 357 K CA -0.681 55.658 56.287 0.087 0.000 0.844 357 K CB 1.939 34.509 32.500 0.118 0.000 1.099 357 K HN 0.752 nan 8.250 nan 0.000 0.435 358 Q N 2.348 122.224 119.800 0.127 0.000 2.337 358 Q HA 0.249 4.589 4.340 0.000 0.000 0.264 358 Q C 0.130 176.169 176.000 0.064 0.000 1.007 358 Q CA -0.304 55.568 55.803 0.114 0.000 0.727 358 Q CB 1.819 30.653 28.738 0.160 0.000 1.256 358 Q HN 1.102 nan 8.270 nan 0.000 0.467 359 G N 3.790 112.628 108.800 0.063 0.000 2.620 359 G HA2 -0.364 3.596 3.960 0.000 0.000 0.315 359 G HA3 -0.364 3.596 3.960 0.000 0.000 0.315 359 G C 0.131 175.058 174.900 0.045 0.000 1.179 359 G CA 0.806 45.938 45.100 0.053 0.000 0.971 359 G HN 0.631 nan 8.290 nan 0.000 0.544 360 D N 1.008 121.356 120.400 -0.086 0.000 2.501 360 D HA 0.417 5.057 4.640 0.000 0.000 0.224 360 D C 0.152 176.179 176.300 -0.455 0.000 1.202 360 D CA 0.452 54.258 54.000 -0.323 0.000 0.829 360 D CB 0.683 41.366 40.800 -0.196 0.000 1.023 360 D HN 0.355 nan 8.370 nan 0.000 0.499 361 T N 0.997 115.359 114.554 -0.320 0.000 2.749 361 T HA 0.439 4.789 4.350 0.000 0.000 0.287 361 T C 0.171 174.621 174.700 -0.416 0.000 0.970 361 T CA -0.487 61.385 62.100 -0.380 0.000 0.980 361 T CB 1.083 69.796 68.868 -0.259 0.000 0.924 361 T HN -0.042 nan 8.240 nan 0.000 0.456 362 L N 3.707 124.635 121.223 -0.492 0.000 2.307 362 L HA 0.503 4.843 4.340 0.000 0.000 0.282 362 L C -0.946 175.696 176.870 -0.381 0.000 1.051 362 L CA -0.921 53.706 54.840 -0.355 0.000 0.804 362 L CB 0.732 42.634 42.059 -0.261 0.000 1.197 362 L HN 0.647 nan 8.230 nan 0.000 0.431 363 Y N 2.402 122.639 120.300 -0.104 0.000 2.376 363 Y HA 0.421 4.971 4.550 0.000 0.000 0.326 363 Y C -0.369 175.505 175.900 -0.044 0.000 0.970 363 Y CA -0.461 57.649 58.100 0.016 0.000 1.248 363 Y CB 1.072 39.549 38.460 0.028 0.000 1.117 363 Y HN 0.292 nan 8.280 nan 0.000 0.476 364 F N 5.275 125.371 119.950 0.242 0.000 2.379 364 F HA 0.472 4.999 4.527 0.000 0.000 0.332 364 F C -1.961 173.985 175.800 0.243 0.000 1.096 364 F CA -2.500 55.635 58.000 0.224 0.000 1.105 364 F CB 0.954 40.062 39.000 0.182 0.000 1.189 364 F HN 0.268 nan 8.300 nan 0.000 0.515 365 P HA 0.348 nan 4.420 nan 0.000 0.271 365 P C -1.122 176.392 177.300 0.355 0.000 1.216 365 P CA 0.034 63.337 63.100 0.338 0.000 0.776 365 P CB 1.483 33.314 31.700 0.218 0.000 0.881 366 A N 2.272 125.309 122.820 0.360 0.000 2.568 366 A HA 0.732 5.052 4.320 0.000 0.000 0.291 366 A C -1.532 176.282 177.584 0.384 0.000 1.159 366 A CA -0.622 51.637 52.037 0.369 0.000 0.679 366 A CB 1.655 20.900 19.000 0.410 0.000 1.285 366 A HN 0.428 nan 8.150 nan 0.000 0.428 367 V N -0.545 119.534 119.914 0.275 0.000 2.888 367 V HA 0.794 4.914 4.120 0.000 0.000 0.309 367 V C -0.014 175.945 176.094 -0.225 0.000 1.114 367 V CA 0.412 62.761 62.300 0.082 0.000 0.940 367 V CB 2.025 33.746 31.823 -0.170 0.000 1.021 367 V HN 1.858 nan 8.190 nan 0.000 0.426 368 G N 4.185 112.720 108.800 -0.441 0.000 2.388 368 G HA2 0.654 4.614 3.960 0.000 0.000 0.330 368 G HA3 0.654 4.614 3.960 0.000 0.000 0.330 368 G C -1.211 173.571 174.900 -0.197 0.000 1.142 368 G CA -0.545 44.113 45.100 -0.737 0.000 0.908 368 G HN 0.586 nan 8.290 nan 0.000 0.473 369 F N 1.225 121.106 119.950 -0.114 0.000 2.391 369 F HA 0.450 4.977 4.527 0.000 0.000 0.359 369 F C 0.109 175.987 175.800 0.131 0.000 1.122 369 F CA -0.790 57.138 58.000 -0.121 0.000 1.120 369 F CB 1.872 40.519 39.000 -0.587 0.000 1.142 369 F HN 0.222 nan 8.300 nan 0.000 0.483 370 L N 7.080 128.529 121.223 0.376 0.000 2.362 370 L HA 0.657 4.997 4.340 0.000 0.000 0.275 370 L C -2.641 174.439 176.870 0.350 0.000 0.998 370 L CA -2.630 52.365 54.840 0.259 0.000 0.820 370 L CB 1.605 43.678 42.059 0.024 0.000 1.270 370 L HN 0.182 nan 8.230 nan 0.000 0.415 371 P HA 0.170 nan 4.420 nan 0.000 0.265 371 P C 0.151 177.465 177.300 0.022 0.000 1.193 371 P CA 0.044 63.198 63.100 0.090 0.000 0.765 371 P CB 0.529 32.246 31.700 0.029 0.000 0.823 372 R N 1.448 121.898 120.500 -0.084 0.000 2.103 372 R HA -0.153 4.187 4.340 0.000 0.000 0.242 372 R C 1.967 178.302 176.300 0.058 0.000 1.142 372 R CA 2.404 58.494 56.100 -0.017 0.000 0.960 372 R CB -1.105 29.143 30.300 -0.086 0.000 0.858 372 R HN 0.638 nan 8.270 nan 0.000 0.439 373 T N -1.645 112.893 114.554 -0.027 0.000 2.867 373 T HA -0.090 4.260 4.350 0.000 0.000 0.268 373 T C 1.453 176.175 174.700 0.036 0.000 1.057 373 T CA 1.064 63.161 62.100 -0.005 0.000 1.136 373 T CB -0.058 68.779 68.868 -0.052 0.000 0.874 373 T HN 0.363 nan 8.240 nan 0.000 0.466 374 E N 0.092 120.323 120.200 0.052 0.000 2.478 374 E HA 0.174 4.524 4.350 0.000 0.000 0.194 374 E C -0.176 176.490 176.600 0.109 0.000 1.045 374 E CA -0.377 56.057 56.400 0.057 0.000 0.868 374 E CB -0.025 29.696 29.700 0.036 0.000 0.885 374 E HN 0.516 nan 8.360 nan 0.000 0.505 375 F N 2.781 122.729 119.950 -0.004 0.000 2.487 375 F HA 0.082 4.609 4.527 0.000 0.000 0.364 375 F C 0.137 175.979 175.800 0.071 0.000 1.126 375 F CA -0.529 57.488 58.000 0.029 0.000 1.135 375 F CB 0.287 39.307 39.000 0.033 0.000 1.127 375 F HN -0.246 nan 8.300 nan 0.000 0.559 376 Q N 5.962 125.552 119.800 -0.349 0.000 2.323 376 Q HA 0.282 4.622 4.340 0.000 0.000 0.257 376 Q C -1.711 173.995 176.000 -0.489 0.000 1.022 376 Q CA 0.343 55.961 55.803 -0.309 0.000 0.919 376 Q CB 0.368 29.014 28.738 -0.154 0.000 1.220 376 Q HN 0.678 nan 8.270 nan 0.000 0.427 377 Y N 2.423 122.431 120.300 -0.486 0.000 2.424 377 Y HA 0.335 4.885 4.550 0.000 0.000 0.323 377 Y C -1.306 174.503 175.900 -0.152 0.000 1.174 377 Y CA -0.915 56.959 58.100 -0.376 0.000 1.060 377 Y CB 1.450 39.594 38.460 -0.526 0.000 1.314 377 Y HN 0.530 nan 8.280 nan 0.000 0.439 378 N N 5.019 123.427 118.700 -0.486 0.000 2.419 378 N HA 0.084 4.825 4.740 0.000 0.000 0.264 378 N C -0.208 175.176 175.510 -0.210 0.000 1.031 378 N CA -0.073 52.816 53.050 -0.268 0.000 0.951 378 N CB 1.530 39.869 38.487 -0.247 0.000 1.101 378 N HN 0.793 nan 8.380 nan 0.000 0.488 379 D N 0.437 120.873 120.400 0.060 0.000 2.309 379 D HA -0.113 4.527 4.640 0.000 0.000 0.212 379 D C 1.523 177.860 176.300 0.061 0.000 0.968 379 D CA 1.050 55.144 54.000 0.158 0.000 0.882 379 D CB 0.134 41.005 40.800 0.119 0.000 0.918 379 D HN 0.509 nan 8.370 nan 0.000 0.503 380 S N 0.237 115.927 115.700 -0.018 0.000 2.423 380 S HA -0.091 4.380 4.470 0.000 0.000 0.231 380 S C 1.481 176.058 174.600 -0.038 0.000 1.014 380 S CA 0.478 58.658 58.200 -0.032 0.000 0.965 380 S CB -0.144 63.028 63.200 -0.047 0.000 0.785 380 S HN 0.172 nan 8.310 nan 0.000 0.495 381 N N 0.753 119.406 118.700 -0.079 0.000 2.521 381 N HA 0.084 4.824 4.740 0.000 0.000 0.188 381 N C -0.107 175.449 175.510 0.078 0.000 1.146 381 N CA 0.134 53.151 53.050 -0.054 0.000 0.893 381 N CB -0.378 37.996 38.487 -0.189 0.000 0.975 381 N HN 0.412 nan 8.380 nan 0.000 0.451 382 c N 4.163 122.833 118.600 0.117 0.000 2.442 382 c HA 0.242 4.812 4.570 0.000 0.000 0.362 382 c C -1.961 172.129 174.090 0.001 0.000 1.242 382 c CA -1.673 54.729 56.329 0.122 0.000 1.741 382 c CB -0.178 42.397 42.510 0.109 0.000 2.378 382 c HN 0.211 nan 8.230 nan 0.000 0.549 383 P HA 0.128 nan 4.420 nan 0.000 0.260 383 P C 0.305 177.537 177.300 -0.114 0.000 1.651 383 P CA 0.424 63.510 63.100 -0.024 0.000 1.139 383 P CB -0.337 31.415 31.700 0.085 0.000 1.756 384 I N -0.986 119.503 120.570 -0.135 0.000 3.974 384 I HA 0.137 4.307 4.170 0.000 0.000 0.334 384 I C 0.769 176.784 176.117 -0.170 0.000 1.437 384 I CA -0.281 60.928 61.300 -0.152 0.000 1.113 384 I CB -0.037 37.882 38.000 -0.136 0.000 1.063 384 I HN -0.110 nan 8.210 nan 0.000 0.400 385 I N 1.368 121.781 120.570 -0.262 0.000 2.761 385 I HA -0.073 4.097 4.170 0.000 0.000 0.261 385 I C 1.208 177.028 176.117 -0.496 0.000 1.198 385 I CA 1.158 62.214 61.300 -0.406 0.000 1.482 385 I CB -1.923 35.753 38.000 -0.540 0.000 1.100 385 I HN 0.427 nan 8.210 nan 0.000 0.445 386 H N -0.887 118.156 119.070 -0.045 0.000 2.469 386 H HA 0.362 4.918 4.556 0.000 0.000 0.286 386 H C -0.274 175.017 175.328 -0.063 0.000 1.106 386 H CA -0.257 55.764 56.048 -0.046 0.000 1.055 386 H CB 0.121 29.868 29.762 -0.026 0.000 1.618 386 H HN 0.090 nan 8.280 nan 0.000 0.559 387 c N 1.325 119.901 118.600 -0.039 0.000 2.534 387 c HA 0.176 4.746 4.570 0.000 0.000 0.309 387 c C 1.469 175.476 174.090 -0.139 0.000 1.072 387 c CA -0.988 55.301 56.329 -0.066 0.000 1.441 387 c CB 0.779 43.254 42.510 -0.059 0.000 1.906 387 c HN 0.641 nan 8.230 nan 0.000 0.429 388 K N 1.055 121.305 120.400 -0.249 0.000 2.113 388 K HA -0.150 4.170 4.320 0.000 0.000 0.208 388 K C 0.058 176.392 176.600 -0.442 0.000 1.047 388 K CA 1.776 57.788 56.287 -0.459 0.000 0.928 388 K CB -0.007 31.993 32.500 -0.834 0.000 0.716 388 K HN 0.703 nan 8.250 nan 0.000 0.446 389 Y N 0.086 120.373 120.300 -0.021 0.000 2.774 389 Y HA 0.287 4.837 4.550 0.000 0.000 0.305 389 Y C -0.228 175.648 175.900 -0.040 0.000 1.067 389 Y CA -0.550 57.536 58.100 -0.024 0.000 1.304 389 Y CB 0.613 39.065 38.460 -0.013 0.000 1.209 389 Y HN -0.230 nan 8.280 nan 0.000 0.543 390 S N 0.800 116.518 115.700 0.030 0.000 2.503 390 S HA 0.551 5.021 4.470 0.000 0.000 0.301 390 S C -0.292 174.282 174.600 -0.043 0.000 1.087 390 S CA -1.020 57.160 58.200 -0.033 0.000 1.042 390 S CB 1.644 64.779 63.200 -0.107 0.000 1.043 390 S HN 0.177 nan 8.310 nan 0.000 0.489 391 K N 1.042 121.414 120.400 -0.047 0.000 2.156 391 K HA 0.568 4.888 4.320 0.000 0.000 0.250 391 K C 0.976 177.546 176.600 -0.050 0.000 0.955 391 K CA -0.735 55.530 56.287 -0.035 0.000 0.855 391 K CB 1.267 33.759 32.500 -0.013 0.000 1.101 391 K HN 0.585 nan 8.250 nan 0.000 0.434 392 A N 1.994 124.797 122.820 -0.028 0.000 1.940 392 A HA -0.226 4.094 4.320 0.000 0.000 0.219 392 A C 1.896 179.494 177.584 0.023 0.000 1.176 392 A CA 1.944 53.977 52.037 -0.007 0.000 0.631 392 A CB -0.655 18.349 19.000 0.007 0.000 0.814 392 A HN 0.937 nan 8.150 nan 0.000 0.446 393 E N -0.237 119.974 120.200 0.018 0.000 2.268 393 E HA -0.211 4.139 4.350 0.000 0.000 0.195 393 E C 1.337 177.946 176.600 0.014 0.000 0.995 393 E CA 1.138 57.558 56.400 0.033 0.000 0.836 393 E CB -0.423 29.291 29.700 0.024 0.000 0.763 393 E HN 0.490 nan 8.360 nan 0.000 0.491 394 N N 1.096 119.780 118.700 -0.027 0.000 2.120 394 N HA -0.128 4.613 4.740 0.000 0.000 0.188 394 N C 1.715 177.206 175.510 -0.032 0.000 1.024 394 N CA 1.479 54.498 53.050 -0.052 0.000 0.852 394 N CB -0.791 37.619 38.487 -0.128 0.000 1.003 394 N HN 0.305 nan 8.380 nan 0.000 0.424 395 c N 0.667 119.245 118.600 -0.037 0.000 2.413 395 c HA -0.089 4.481 4.570 0.000 0.000 0.277 395 c C 2.741 176.825 174.090 -0.010 0.000 1.228 395 c CA 0.549 56.933 56.329 0.091 0.000 1.731 395 c CB -0.974 41.639 42.510 0.171 0.000 2.042 395 c HN 0.505 nan 8.230 nan 0.000 0.468 396 R N 0.694 121.122 120.500 -0.120 0.000 2.070 396 R HA -0.110 4.230 4.340 0.000 0.000 0.233 396 R C 2.149 178.422 176.300 -0.044 0.000 1.137 396 R CA 1.602 57.626 56.100 -0.127 0.000 0.945 396 R CB -0.464 29.837 30.300 0.001 0.000 0.845 396 R HN 0.493 nan 8.270 nan 0.000 0.430 397 L N 0.917 122.137 121.223 -0.005 0.000 2.079 397 L HA -0.159 4.181 4.340 0.000 0.000 0.210 397 L C 2.312 179.185 176.870 0.005 0.000 1.081 397 L CA 1.721 56.561 54.840 -0.001 0.000 0.752 397 L CB -0.440 41.627 42.059 0.013 0.000 0.896 397 L HN 0.403 nan 8.230 nan 0.000 0.433 398 S N -1.720 114.012 115.700 0.053 0.000 2.650 398 S HA 0.027 4.497 4.470 0.000 0.000 0.219 398 S C 1.622 176.263 174.600 0.069 0.000 0.960 398 S CA 0.042 58.311 58.200 0.116 0.000 0.925 398 S CB 0.032 63.392 63.200 0.266 0.000 0.775 398 S HN 0.241 nan 8.310 nan 0.000 0.525 399 M N 1.689 121.263 119.600 -0.044 0.000 2.595 399 M HA 0.272 4.752 4.480 0.000 0.000 0.248 399 M C 1.098 177.286 176.300 -0.187 0.000 1.119 399 M CA 0.127 55.339 55.300 -0.146 0.000 1.079 399 M CB -0.836 31.549 32.600 -0.360 0.000 1.472 399 M HN 0.514 nan 8.290 nan 0.000 0.501 400 G N -1.105 107.601 108.800 -0.155 0.000 2.537 400 G HA2 0.442 4.402 3.960 0.000 0.000 0.323 400 G HA3 0.442 4.402 3.960 0.000 0.000 0.323 400 G C 0.647 175.390 174.900 -0.261 0.000 1.207 400 G CA -0.644 44.341 45.100 -0.192 0.000 0.976 400 G HN -0.061 nan 8.290 nan 0.000 0.487 401 V N 0.530 120.168 119.914 -0.459 0.000 2.626 401 V HA -0.028 4.092 4.120 0.000 0.000 0.252 401 V C 1.012 176.906 176.094 -0.334 0.000 1.067 401 V CA 2.162 63.947 62.300 -0.858 0.000 1.081 401 V CB -1.031 30.079 31.823 -1.188 0.000 0.686 401 V HN 0.870 nan 8.190 nan 0.000 0.468 402 N N -2.987 115.611 118.700 -0.171 0.000 2.647 402 N HA 0.159 4.900 4.740 0.000 0.000 0.266 402 N C 0.692 176.182 175.510 -0.032 0.000 1.373 402 N CA 0.013 53.038 53.050 -0.041 0.000 0.807 402 N CB 1.163 39.644 38.487 -0.011 0.000 1.513 402 N HN -0.121 nan 8.380 nan 0.000 0.505 403 S N -0.413 115.286 115.700 -0.001 0.000 2.442 403 S HA -0.102 4.368 4.470 0.000 0.000 0.236 403 S C 0.704 175.295 174.600 -0.015 0.000 1.007 403 S CA 0.776 58.974 58.200 -0.003 0.000 0.965 403 S CB -0.381 62.826 63.200 0.012 0.000 0.773 403 S HN 0.596 nan 8.310 nan 0.000 0.504 404 K N 2.027 122.417 120.400 -0.015 0.000 2.455 404 K HA 0.200 4.520 4.320 0.000 0.000 0.206 404 K C 0.102 176.687 176.600 -0.025 0.000 1.027 404 K CA 0.127 56.402 56.287 -0.019 0.000 1.113 404 K CB 0.819 33.315 32.500 -0.008 0.000 0.850 404 K HN 0.579 nan 8.250 nan 0.000 0.503 405 S N 0.105 115.786 115.700 -0.032 0.000 2.568 405 S HA -0.002 4.468 4.470 0.000 0.000 0.282 405 S C 1.157 175.744 174.600 -0.022 0.000 1.338 405 S CA -0.402 57.788 58.200 -0.017 0.000 1.045 405 S CB 1.013 64.189 63.200 -0.041 0.000 0.873 405 S HN 0.269 nan 8.310 nan 0.000 0.516 406 H N 2.004 121.011 119.070 -0.105 0.000 2.293 406 H HA -0.037 4.519 4.556 0.000 0.000 0.300 406 H C -0.294 174.879 175.328 -0.259 0.000 1.082 406 H CA 1.532 57.438 56.048 -0.237 0.000 1.308 406 H CB -0.154 29.364 29.762 -0.407 0.000 1.375 406 H HN 0.749 nan 8.280 nan 0.000 0.495 407 Y N 0.139 120.554 120.300 0.191 0.000 2.376 407 Y HA 0.234 4.784 4.550 0.000 0.000 0.325 407 Y C 0.561 176.434 175.900 -0.045 0.000 1.199 407 Y CA -1.077 57.098 58.100 0.125 0.000 1.206 407 Y CB 0.775 39.395 38.460 0.267 0.000 1.229 407 Y HN 0.075 nan 8.280 nan 0.000 0.480 408 I N 0.243 120.844 120.570 0.052 0.000 2.566 408 I HA 0.564 4.734 4.170 0.000 0.000 0.303 408 I C -1.244 174.789 176.117 -0.140 0.000 0.983 408 I CA -0.776 60.419 61.300 -0.174 0.000 1.235 408 I CB 0.941 38.618 38.000 -0.539 0.000 1.386 408 I HN 0.371 nan 8.210 nan 0.000 0.494 409 L N 4.247 125.338 121.223 -0.220 0.000 2.317 409 L HA 0.689 5.029 4.340 0.000 0.000 0.281 409 L C -0.248 176.563 176.870 -0.099 0.000 1.024 409 L CA -0.739 53.947 54.840 -0.255 0.000 0.810 409 L CB 1.554 43.410 42.059 -0.337 0.000 1.240 409 L HN 0.679 nan 8.230 nan 0.000 0.427 410 R N 1.457 121.945 120.500 -0.020 0.000 2.532 410 R HA 0.413 4.753 4.340 0.000 0.000 0.297 410 R C -0.787 175.592 176.300 0.132 0.000 0.984 410 R CA -0.190 55.978 56.100 0.113 0.000 0.884 410 R CB 1.902 32.374 30.300 0.287 0.000 1.182 410 R HN 0.631 nan 8.270 nan 0.000 0.442 411 S N 1.281 117.077 115.700 0.160 0.000 2.600 411 S HA 0.755 5.225 4.470 0.000 0.000 0.265 411 S C 0.027 174.741 174.600 0.190 0.000 1.325 411 S CA 0.640 58.969 58.200 0.216 0.000 1.002 411 S CB 1.228 64.573 63.200 0.243 0.000 0.921 411 S HN 0.827 nan 8.310 nan 0.000 0.554 412 G N 0.044 108.969 108.800 0.208 0.000 2.341 412 G HA2 0.440 4.400 3.960 0.000 0.000 0.299 412 G HA3 0.440 4.400 3.960 0.000 0.000 0.299 412 G C -2.133 172.819 174.900 0.086 0.000 1.274 412 G CA -0.882 44.199 45.100 -0.032 0.000 0.853 412 G HN 0.603 nan 8.290 nan 0.000 0.493 413 L N 0.025 121.199 121.223 -0.082 0.000 2.342 413 L HA 0.647 4.987 4.340 0.000 0.000 0.271 413 L C -0.529 176.423 176.870 0.137 0.000 1.008 413 L CA -0.849 54.074 54.840 0.138 0.000 0.818 413 L CB 2.107 44.288 42.059 0.204 0.000 1.296 413 L HN 0.309 nan 8.230 nan 0.000 0.427 414 L N 3.308 124.717 121.223 0.309 0.000 2.272 414 L HA 0.425 4.765 4.340 0.000 0.000 0.289 414 L C -0.030 177.005 176.870 0.276 0.000 1.032 414 L CA -0.282 54.735 54.840 0.294 0.000 0.810 414 L CB 1.430 43.652 42.059 0.272 0.000 1.205 414 L HN 0.499 nan 8.230 nan 0.000 0.422 415 K N 4.128 124.618 120.400 0.151 0.000 2.156 415 K HA 0.288 4.609 4.320 0.000 0.000 0.271 415 K C -1.710 174.914 176.600 0.040 0.000 0.995 415 K CA -0.437 55.813 56.287 -0.061 0.000 0.890 415 K CB 1.224 33.674 32.500 -0.083 0.000 1.073 415 K HN 0.595 nan 8.250 nan 0.000 0.454 416 Y N 4.494 124.667 120.300 -0.212 0.000 2.373 416 Y HA 0.197 4.747 4.550 0.001 0.000 0.327 416 Y C -1.086 174.674 175.900 -0.233 0.000 1.036 416 Y CA -1.149 56.862 58.100 -0.148 0.000 1.265 416 Y CB 0.999 39.434 38.460 -0.041 0.000 1.108 416 Y HN 0.597 nan 8.280 nan 0.000 0.471 417 N N 6.412 124.948 118.700 -0.273 0.000 2.420 417 N HA 0.169 4.909 4.740 0.000 0.000 0.249 417 N C 0.300 175.521 175.510 -0.483 0.000 1.033 417 N CA 0.045 52.878 53.050 -0.362 0.000 0.944 417 N CB 1.040 39.419 38.487 -0.179 0.000 1.113 417 N HN 0.958 nan 8.380 nan 0.000 0.502 418 L N 1.803 122.659 121.223 -0.612 0.000 2.376 418 L HA -0.046 4.295 4.340 0.000 0.000 0.219 418 L C 1.930 178.648 176.870 -0.253 0.000 1.133 418 L CA 0.422 54.945 54.840 -0.529 0.000 0.816 418 L CB -0.125 41.601 42.059 -0.556 0.000 0.933 418 L HN 0.457 nan 8.230 nan 0.000 0.449 419 S N 0.148 115.729 115.700 -0.198 0.000 2.419 419 S HA -0.044 4.426 4.470 0.000 0.000 0.235 419 S C 0.899 175.457 174.600 -0.070 0.000 1.019 419 S CA 0.772 58.909 58.200 -0.104 0.000 0.982 419 S CB -0.276 62.874 63.200 -0.082 0.000 0.789 419 S HN 0.218 nan 8.310 nan 0.000 0.490 420 L N 1.741 122.919 121.223 -0.075 0.000 2.265 420 L HA 0.481 4.821 4.340 0.000 0.000 0.288 420 L C 0.920 177.777 176.870 -0.021 0.000 1.058 420 L CA -0.768 54.051 54.840 -0.035 0.000 0.809 420 L CB 0.623 42.670 42.059 -0.020 0.000 1.179 420 L HN 0.063 nan 8.230 nan 0.000 0.429 421 G N 0.791 109.588 108.800 -0.005 0.000 2.580 421 G HA2 0.470 4.430 3.960 0.000 0.000 0.278 421 G HA3 0.470 4.430 3.960 0.000 0.000 0.278 421 G C 0.823 175.733 174.900 0.017 0.000 1.212 421 G CA 0.147 45.254 45.100 0.011 0.000 0.939 421 G HN 0.934 nan 8.290 nan 0.000 0.513 422 G N -0.812 108.001 108.800 0.021 0.000 2.217 422 G HA2 -0.087 3.874 3.960 0.000 0.000 0.246 422 G HA3 -0.087 3.874 3.960 0.000 0.000 0.246 422 G C -0.105 174.805 174.900 0.017 0.000 0.990 422 G CA 0.885 45.995 45.100 0.016 0.000 0.627 422 G HN 1.701 nan 8.290 nan 0.000 0.522 423 D N -1.020 119.396 120.400 0.026 0.000 2.400 423 D HA 0.376 5.016 4.640 0.000 0.000 0.197 423 D C -0.297 176.030 176.300 0.045 0.000 1.295 423 D CA -0.738 53.275 54.000 0.022 0.000 0.878 423 D CB -0.227 40.582 40.800 0.015 0.000 1.659 423 D HN 0.232 nan 8.370 nan 0.000 0.546 424 I N 1.541 122.121 120.570 0.018 0.000 2.280 424 I HA 0.192 4.362 4.170 0.000 0.000 0.287 424 I C 0.390 176.475 176.117 -0.053 0.000 1.121 424 I CA -0.387 60.914 61.300 0.001 0.000 1.798 424 I CB -0.465 37.457 38.000 -0.130 0.000 1.489 424 I HN 0.549 nan 8.210 nan 0.000 0.805 425 I N 4.663 125.253 120.570 0.033 0.000 2.416 425 I HA 0.282 4.452 4.170 0.000 0.000 0.288 425 I C -0.555 175.584 176.117 0.038 0.000 1.051 425 I CA -0.258 61.053 61.300 0.018 0.000 1.375 425 I CB 0.490 38.511 38.000 0.035 0.000 1.407 425 I HN 0.288 nan 8.210 nan 0.000 0.516 426 L N 7.488 128.706 121.223 -0.010 0.000 2.309 426 L HA 0.473 4.813 4.340 0.000 0.000 0.282 426 L C -0.320 176.592 176.870 0.071 0.000 1.036 426 L CA -0.559 54.294 54.840 0.021 0.000 0.806 426 L CB 1.529 43.566 42.059 -0.037 0.000 1.220 426 L HN 0.621 nan 8.230 nan 0.000 0.429 427 Q N 2.429 122.289 119.800 0.101 0.000 2.331 427 Q HA 0.363 4.704 4.340 0.000 0.000 0.267 427 Q C -1.495 174.617 176.000 0.188 0.000 1.006 427 Q CA -0.722 55.160 55.803 0.131 0.000 0.818 427 Q CB 2.232 31.028 28.738 0.097 0.000 1.276 427 Q HN 0.492 nan 8.270 nan 0.000 0.450 428 F N 4.767 124.758 119.950 0.069 0.000 2.396 428 F HA 0.498 5.025 4.527 0.001 0.000 0.343 428 F C -0.955 174.885 175.800 0.067 0.000 1.104 428 F CA -0.360 57.677 58.000 0.061 0.000 1.161 428 F CB 0.599 39.613 39.000 0.022 0.000 1.146 428 F HN 0.453 nan 8.300 nan 0.000 0.522 429 I N 5.953 126.061 120.570 -0.770 0.000 2.439 429 I HA 0.195 4.366 4.170 0.000 0.000 0.285 429 I C -0.733 174.833 176.117 -0.918 0.000 1.021 429 I CA -0.780 60.183 61.300 -0.561 0.000 1.091 429 I CB 1.707 39.573 38.000 -0.223 0.000 1.242 429 I HN 0.612 nan 8.210 nan 0.000 0.439 430 E N 7.117 126.969 120.200 -0.580 0.000 2.354 430 E HA 0.317 4.667 4.350 0.000 0.000 0.269 430 E C -0.294 176.204 176.600 -0.169 0.000 1.036 430 E CA -0.598 55.611 56.400 -0.319 0.000 0.876 430 E CB 2.132 31.899 29.700 0.112 0.000 1.009 430 E HN 0.561 nan 8.360 nan 0.000 0.416 431 I N 2.193 122.696 120.570 -0.111 0.000 2.836 431 I HA 0.120 4.290 4.170 0.000 0.000 0.285 431 I C 0.232 176.341 176.117 -0.012 0.000 1.174 431 I CA -0.064 61.175 61.300 -0.101 0.000 1.405 431 I CB 0.564 38.525 38.000 -0.066 0.000 1.385 431 I HN 0.824 nan 8.210 nan 0.000 0.594 432 A N 4.596 127.389 122.820 -0.045 0.000 2.406 432 A HA 0.076 4.396 4.320 0.000 0.000 0.243 432 A C 0.583 178.225 177.584 0.097 0.000 1.082 432 A CA 0.078 52.122 52.037 0.012 0.000 0.786 432 A CB 0.090 19.066 19.000 -0.041 0.000 1.029 432 A HN 0.838 nan 8.150 nan 0.000 0.495 433 D N 0.675 121.145 120.400 0.117 0.000 2.319 433 D HA -0.076 4.564 4.640 0.000 0.000 0.230 433 D C -0.185 176.219 176.300 0.173 0.000 1.094 433 D CA -0.229 53.873 54.000 0.170 0.000 0.856 433 D CB -0.513 40.385 40.800 0.163 0.000 0.915 433 D HN 0.461 nan 8.370 nan 0.000 0.517 434 N N 1.488 120.289 118.700 0.168 0.000 2.452 434 N HA -0.033 4.707 4.740 0.000 0.000 0.266 434 N C 0.260 175.951 175.510 0.301 0.000 1.175 434 N CA -0.215 52.955 53.050 0.200 0.000 0.945 434 N CB 0.746 39.327 38.487 0.157 0.000 1.063 434 N HN 0.205 nan 8.380 nan 0.000 0.472 435 R N -0.238 120.378 120.500 0.194 0.000 3.422 435 R HA -0.201 4.140 4.340 0.000 0.000 0.267 435 R C -0.848 175.454 176.300 0.003 0.000 1.074 435 R CA 0.037 56.173 56.100 0.060 0.000 0.718 435 R CB -1.402 28.847 30.300 -0.085 0.000 1.157 435 R HN 0.667 nan 8.270 nan 0.000 0.440 436 L N 0.240 121.539 121.223 0.128 0.000 2.483 436 L HA 0.328 4.668 4.340 0.000 0.000 0.276 436 L C 0.105 176.993 176.870 0.030 0.000 1.213 436 L CA 1.345 56.265 54.840 0.134 0.000 0.843 436 L CB 1.351 43.567 42.059 0.262 0.000 1.107 436 L HN 0.284 nan 8.230 nan 0.000 0.487 437 T N 4.438 118.985 114.554 -0.012 0.000 2.885 437 T HA 0.312 4.662 4.350 0.000 0.000 0.322 437 T C -0.672 174.013 174.700 -0.025 0.000 1.387 437 T CA -0.650 61.387 62.100 -0.105 0.000 1.041 437 T CB 1.237 69.940 68.868 -0.275 0.000 1.287 437 T HN 0.679 nan 8.240 nan 0.000 0.491 438 I N 2.412 122.978 120.570 -0.005 0.000 2.906 438 I HA 0.225 4.395 4.170 0.000 0.000 0.302 438 I C 1.198 177.346 176.117 0.050 0.000 1.220 438 I CA 0.517 61.838 61.300 0.036 0.000 1.441 438 I CB 0.178 38.253 38.000 0.125 0.000 1.336 438 I HN 0.794 nan 8.210 nan 0.000 0.565 439 G N 5.867 114.692 108.800 0.042 0.000 2.224 439 G HA2 0.276 4.236 3.960 0.000 0.000 0.239 439 G HA3 0.276 4.236 3.960 0.000 0.000 0.239 439 G C -0.410 174.585 174.900 0.159 0.000 1.240 439 G CA 0.341 45.492 45.100 0.086 0.000 0.896 439 G HN 0.904 nan 8.290 nan 0.000 0.496 440 S N 2.385 118.120 115.700 0.058 0.000 2.570 440 S HA 0.695 5.165 4.470 0.000 0.000 0.270 440 S C -3.258 170.974 174.600 -0.613 0.000 1.149 440 S CA -1.560 56.435 58.200 -0.341 0.000 0.837 440 S CB 2.436 65.313 63.200 -0.537 0.000 1.124 440 S HN 0.362 nan 8.310 nan 0.000 0.465 441 P HA 0.343 nan 4.420 nan 0.000 0.264 441 P C -0.615 176.580 177.300 -0.176 0.000 1.183 441 P CA 0.325 62.942 63.100 -0.806 0.000 0.763 441 P CB 0.486 31.772 31.700 -0.690 0.000 0.807 442 S N 1.810 117.478 115.700 -0.052 0.000 2.697 442 S HA 0.655 5.125 4.470 0.000 0.000 0.289 442 S C -0.922 173.704 174.600 0.043 0.000 1.149 442 S CA -0.741 57.458 58.200 -0.001 0.000 0.850 442 S CB 1.958 65.108 63.200 -0.083 0.000 1.151 442 S HN 0.356 nan 8.310 nan 0.000 0.491 443 K N 1.462 121.791 120.400 -0.119 0.000 2.553 443 K HA 0.543 4.863 4.320 0.000 0.000 0.250 443 K C -2.002 174.525 176.600 -0.121 0.000 0.953 443 K CA -0.398 55.915 56.287 0.043 0.000 0.800 443 K CB 1.618 34.300 32.500 0.303 0.000 1.243 443 K HN 0.694 nan 8.250 nan 0.000 0.435 444 I N 5.335 125.934 120.570 0.049 0.000 2.433 444 I HA 0.518 4.688 4.170 0.000 0.000 0.292 444 I C -1.673 174.603 176.117 0.264 0.000 1.001 444 I CA -0.771 60.603 61.300 0.123 0.000 1.119 444 I CB 1.022 39.142 38.000 0.201 0.000 1.289 444 I HN 0.712 nan 8.210 nan 0.000 0.438 445 Y N 4.612 124.946 120.300 0.056 0.000 2.552 445 Y HA 0.487 5.037 4.550 0.001 0.000 0.337 445 Y C -1.371 174.538 175.900 0.015 0.000 1.094 445 Y CA -1.237 56.905 58.100 0.069 0.000 1.028 445 Y CB 0.752 39.264 38.460 0.087 0.000 1.321 445 Y HN 0.374 nan 8.280 nan 0.000 0.456 446 N N 1.817 120.613 118.700 0.161 0.000 2.499 446 N HA 0.390 5.130 4.740 0.000 0.000 0.281 446 N C -1.260 174.332 175.510 0.136 0.000 1.098 446 N CA -0.105 52.985 53.050 0.067 0.000 0.979 446 N CB 1.810 40.362 38.487 0.108 0.000 1.121 446 N HN 0.652 nan 8.380 nan 0.000 0.466 447 S N 2.599 118.298 115.700 -0.002 0.000 2.614 447 S HA 0.288 4.758 4.470 0.000 0.000 0.275 447 S C 0.065 174.663 174.600 -0.004 0.000 1.161 447 S CA -0.566 57.666 58.200 0.053 0.000 0.969 447 S CB 0.144 63.296 63.200 -0.080 0.000 1.059 447 S HN 0.610 nan 8.310 nan 0.000 0.482 448 L N 3.883 125.137 121.223 0.052 0.000 3.737 448 L HA -0.277 4.063 4.340 0.000 0.000 0.418 448 L C 1.262 178.136 176.870 0.007 0.000 1.216 448 L CA 0.662 55.513 54.840 0.019 0.000 0.915 448 L CB -1.987 40.057 42.059 -0.026 0.000 1.834 448 L HN 1.237 nan 8.230 nan 0.000 0.943 449 G N -1.679 107.136 108.800 0.025 0.000 2.217 449 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 449 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 449 G C 0.126 175.026 174.900 -0.000 0.000 0.990 449 G CA 0.498 45.609 45.100 0.019 0.000 0.627 449 G HN 0.516 nan 8.290 nan 0.000 0.522 450 Q N 0.337 120.121 119.800 -0.026 0.000 2.413 450 Q HA 0.560 4.901 4.340 0.000 0.000 0.276 450 Q C -2.945 172.998 176.000 -0.094 0.000 1.099 450 Q CA -2.214 53.560 55.803 -0.048 0.000 0.814 450 Q CB 2.933 31.645 28.738 -0.044 0.000 1.379 450 Q HN 0.172 nan 8.270 nan 0.000 0.436 451 P HA 0.217 nan 4.420 nan 0.000 0.278 451 P C -1.077 176.084 177.300 -0.231 0.000 1.238 451 P CA -0.262 62.741 63.100 -0.162 0.000 0.794 451 P CB 0.858 32.487 31.700 -0.119 0.000 0.955 452 V N 2.895 122.547 119.914 -0.437 0.000 2.925 452 V HA 0.488 4.609 4.120 0.000 0.000 0.311 452 V C -0.861 175.013 176.094 -0.367 0.000 1.104 452 V CA -0.500 61.513 62.300 -0.479 0.000 0.954 452 V CB 2.060 33.382 31.823 -0.835 0.000 1.022 452 V HN 0.407 nan 8.190 nan 0.000 0.427 453 F N 3.523 123.371 119.950 -0.171 0.000 2.520 453 F HA 0.717 5.244 4.527 0.000 0.000 0.322 453 F C -1.110 174.878 175.800 0.314 0.000 1.103 453 F CA -0.689 57.338 58.000 0.044 0.000 0.926 453 F CB 1.748 40.708 39.000 -0.066 0.000 1.154 453 F HN 0.548 nan 8.300 nan 0.000 0.453 454 Y N 5.227 125.515 120.300 -0.020 0.000 2.376 454 Y HA 0.477 5.027 4.550 0.000 0.000 0.340 454 Y C -1.266 174.614 175.900 -0.032 0.000 0.965 454 Y CA -0.618 57.553 58.100 0.119 0.000 1.078 454 Y CB 1.391 39.894 38.460 0.073 0.000 1.193 454 Y HN 0.666 nan 8.280 nan 0.000 0.452 455 Q N 4.903 124.357 119.800 -0.576 0.000 2.356 455 Q HA 0.791 5.132 4.340 0.000 0.000 0.270 455 Q C -1.323 174.067 176.000 -1.016 0.000 1.058 455 Q CA -1.037 54.462 55.803 -0.506 0.000 0.802 455 Q CB 1.928 30.698 28.738 0.053 0.000 1.303 455 Q HN 0.968 nan 8.270 nan 0.000 0.444 456 A N 2.209 124.626 122.820 -0.672 0.000 2.386 456 A HA 0.363 4.683 4.320 0.000 0.000 0.248 456 A C -0.339 177.104 177.584 -0.236 0.000 1.082 456 A CA -0.221 51.583 52.037 -0.387 0.000 0.789 456 A CB 0.557 19.506 19.000 -0.085 0.000 1.025 456 A HN 0.703 nan 8.150 nan 0.000 0.490 457 S N 1.359 117.011 115.700 -0.079 0.000 2.695 457 S HA 0.259 4.729 4.470 0.000 0.000 0.275 457 S C -0.294 174.366 174.600 0.100 0.000 1.203 457 S CA -0.090 58.061 58.200 -0.082 0.000 1.061 457 S CB -0.467 62.640 63.200 -0.155 0.000 1.152 457 S HN 0.628 nan 8.310 nan 0.000 0.495 458 Y N 1.296 121.518 120.300 -0.129 0.000 2.495 458 Y HA 0.219 4.770 4.550 0.000 0.000 0.293 458 Y C 1.433 177.310 175.900 -0.038 0.000 1.186 458 Y CA -0.485 57.554 58.100 -0.102 0.000 1.266 458 Y CB 0.452 38.900 38.460 -0.020 0.000 1.101 458 Y HN 0.539 nan 8.280 nan 0.000 0.517 459 S N -1.102 114.619 115.700 0.036 0.000 3.642 459 S HA 0.106 4.577 4.470 0.000 0.000 0.312 459 S C 0.361 174.955 174.600 -0.010 0.000 1.117 459 S CA -0.627 57.591 58.200 0.030 0.000 1.104 459 S CB -0.223 62.941 63.200 -0.060 0.000 1.397 459 S HN 0.490 nan 8.310 nan 0.000 0.756 460 W N 0.883 122.204 121.300 0.034 0.000 2.658 460 W HA 0.277 4.938 4.660 0.000 0.000 0.263 460 W C 0.035 176.556 176.519 0.003 0.000 1.274 460 W CA 0.652 58.009 57.345 0.020 0.000 1.343 460 W CB -1.012 28.468 29.460 0.032 0.000 1.106 460 W HN 0.497 nan 8.180 nan 0.000 0.615 461 D N 2.652 122.602 120.400 -0.749 0.000 2.551 461 D HA 0.035 4.675 4.640 0.000 0.000 0.223 461 D C 1.643 177.744 176.300 -0.332 0.000 1.144 461 D CA 0.619 54.223 54.000 -0.661 0.000 1.025 461 D CB 0.560 40.684 40.800 -1.126 0.000 1.085 461 D HN 0.064 nan 8.370 nan 0.000 0.506 462 T N -0.341 114.125 114.554 -0.146 0.000 3.088 462 T HA 0.031 4.381 4.350 0.000 0.000 0.259 462 T C 1.139 175.746 174.700 -0.154 0.000 1.122 462 T CA -0.194 61.825 62.100 -0.136 0.000 1.095 462 T CB -0.077 68.734 68.868 -0.095 0.000 0.930 462 T HN 0.106 nan 8.240 nan 0.000 0.508 463 M N 1.532 121.055 119.600 -0.128 0.000 2.248 463 M HA 0.348 4.828 4.480 0.000 0.000 0.337 463 M C 0.517 176.731 176.300 -0.143 0.000 1.121 463 M CA -1.669 53.563 55.300 -0.113 0.000 1.155 463 M CB 0.043 32.609 32.600 -0.057 0.000 1.514 463 M HN 0.262 nan 8.290 nan 0.000 0.452 464 I N 3.088 123.595 120.570 -0.104 0.000 2.752 464 I HA -0.115 4.056 4.170 0.000 0.000 0.289 464 I C 0.026 176.110 176.117 -0.055 0.000 1.197 464 I CA 0.648 61.925 61.300 -0.038 0.000 1.432 464 I CB 0.160 38.174 38.000 0.024 0.000 1.359 464 I HN 0.528 nan 8.210 nan 0.000 0.571 465 K N 8.224 128.549 120.400 -0.126 0.000 2.281 465 K HA 0.581 4.901 4.320 0.000 0.000 0.272 465 K C -1.290 175.441 176.600 0.219 0.000 1.048 465 K CA -0.534 55.602 56.287 -0.250 0.000 0.898 465 K CB 1.377 33.423 32.500 -0.758 0.000 1.128 465 K HN 0.446 nan 8.250 nan 0.000 0.460 466 L N 0.802 122.365 121.223 0.566 0.000 2.591 466 L HA 0.717 5.058 4.340 0.000 0.000 0.257 466 L C -1.279 175.874 176.870 0.472 0.000 0.935 466 L CA 0.141 55.349 54.840 0.612 0.000 0.873 466 L CB 2.195 44.578 42.059 0.540 0.000 1.397 466 L HN 0.666 nan 8.230 nan 0.000 0.414 467 G N 1.844 110.858 108.800 0.357 0.000 2.338 467 G HA2 0.300 4.260 3.960 0.000 0.000 0.295 467 G HA3 0.300 4.260 3.960 0.000 0.000 0.295 467 G C -1.998 172.967 174.900 0.108 0.000 1.461 467 G CA -0.839 44.322 45.100 0.102 0.000 0.817 467 G HN 0.596 nan 8.290 nan 0.000 0.556 468 D N -0.158 120.317 120.400 0.124 0.000 2.414 468 D HA 0.300 4.940 4.640 0.000 0.000 0.242 468 D C 0.695 176.929 176.300 -0.111 0.000 1.129 468 D CA 0.186 54.230 54.000 0.073 0.000 0.885 468 D CB 1.860 42.746 40.800 0.143 0.000 1.198 468 D HN 0.158 nan 8.370 nan 0.000 0.437 469 V N 3.654 123.492 119.914 -0.127 0.000 2.470 469 V HA -0.050 4.070 4.120 0.000 0.000 0.276 469 V C 1.524 177.513 176.094 -0.175 0.000 1.040 469 V CA 0.021 62.204 62.300 -0.195 0.000 1.008 469 V CB 1.311 33.031 31.823 -0.172 0.000 0.990 469 V HN 0.548 nan 8.190 nan 0.000 0.477 470 D N 3.325 123.599 120.400 -0.211 0.000 2.085 470 D HA -0.042 4.598 4.640 0.000 0.000 0.199 470 D C 0.810 177.024 176.300 -0.143 0.000 0.981 470 D CA 1.553 55.455 54.000 -0.163 0.000 0.834 470 D CB 0.572 41.266 40.800 -0.177 0.000 0.992 470 D HN 0.689 nan 8.370 nan 0.000 0.457 471 T N -2.080 112.373 114.554 -0.167 0.000 2.900 471 T HA 0.472 4.823 4.350 0.000 0.000 0.295 471 T C 0.960 175.541 174.700 -0.198 0.000 1.044 471 T CA -0.885 61.124 62.100 -0.152 0.000 0.995 471 T CB 2.093 70.888 68.868 -0.121 0.000 1.072 471 T HN -0.192 nan 8.240 nan 0.000 0.473 472 V N 0.131 119.919 119.914 -0.211 0.000 2.492 472 V HA 0.186 4.306 4.120 0.000 0.000 0.241 472 V C 0.488 176.424 176.094 -0.263 0.000 1.041 472 V CA 1.184 63.303 62.300 -0.302 0.000 1.057 472 V CB -0.222 31.334 31.823 -0.445 0.000 0.711 472 V HN 1.013 nan 8.190 nan 0.000 0.468 473 D N 0.632 120.931 120.400 -0.169 0.000 2.440 473 D HA 0.383 5.024 4.640 0.000 0.000 0.252 473 D C -2.600 173.665 176.300 -0.059 0.000 1.180 473 D CA -1.643 52.310 54.000 -0.080 0.000 0.894 473 D CB 1.644 42.454 40.800 0.017 0.000 1.111 473 D HN 0.193 nan 8.370 nan 0.000 0.544 474 P HA 0.256 nan 4.420 nan 0.000 0.274 474 P C -0.560 176.656 177.300 -0.141 0.000 1.231 474 P CA -0.825 62.222 63.100 -0.087 0.000 0.790 474 P CB 0.616 32.281 31.700 -0.060 0.000 0.951 475 L N 2.751 123.866 121.223 -0.180 0.000 2.360 475 L HA 0.352 4.692 4.340 0.000 0.000 0.276 475 L C 0.124 176.833 176.870 -0.268 0.000 1.121 475 L CA 0.465 55.149 54.840 -0.258 0.000 0.845 475 L CB -0.410 41.461 42.059 -0.313 0.000 1.143 475 L HN 0.362 nan 8.230 nan 0.000 0.452 476 R N 4.242 124.556 120.500 -0.311 0.000 2.510 476 R HA 0.566 4.906 4.340 0.000 0.000 0.287 476 R C -1.969 174.065 176.300 -0.443 0.000 1.084 476 R CA -0.595 55.312 56.100 -0.322 0.000 0.934 476 R CB 1.683 31.856 30.300 -0.213 0.000 1.201 476 R HN 0.518 nan 8.270 nan 0.000 0.431 477 V N 3.917 123.428 119.914 -0.672 0.000 2.547 477 V HA 0.299 4.419 4.120 0.000 0.000 0.299 477 V C 0.141 175.737 176.094 -0.831 0.000 1.040 477 V CA -0.744 61.014 62.300 -0.904 0.000 0.913 477 V CB 1.780 32.615 31.823 -1.647 0.000 0.992 477 V HN 0.707 nan 8.190 nan 0.000 0.449 478 Q N 3.438 122.919 119.800 -0.533 0.000 2.835 478 Q HA 0.195 4.535 4.340 0.000 0.000 0.235 478 Q C -0.919 174.910 176.000 -0.284 0.000 1.313 478 Q CA -0.169 55.429 55.803 -0.343 0.000 1.053 478 Q CB 0.339 28.948 28.738 -0.216 0.000 1.443 478 Q HN 0.709 nan 8.270 nan 0.000 0.576 479 W N 2.454 123.695 121.300 -0.099 0.000 2.314 479 W HA -0.024 4.636 4.660 0.001 0.000 0.339 479 W C 0.721 177.140 176.519 -0.167 0.000 1.293 479 W CA -0.717 56.568 57.345 -0.100 0.000 1.288 479 W CB 0.359 29.779 29.460 -0.066 0.000 1.186 479 W HN 0.200 nan 8.180 nan 0.000 0.566 480 R N 2.729 123.251 120.500 0.036 0.000 2.543 480 R HA 0.023 4.363 4.340 0.000 0.000 0.277 480 R C 0.097 176.393 176.300 -0.007 0.000 1.074 480 R CA -0.386 55.637 56.100 -0.127 0.000 1.076 480 R CB 0.036 30.199 30.300 -0.228 0.000 0.993 480 R HN 0.452 nan 8.270 nan 0.000 0.459 481 N N 2.551 121.230 118.700 -0.035 0.000 3.178 481 N HA -0.045 4.696 4.740 0.000 0.000 0.300 481 N C -0.205 175.303 175.510 -0.004 0.000 1.242 481 N CA 0.115 53.160 53.050 -0.008 0.000 1.192 481 N CB -0.013 38.468 38.487 -0.011 0.000 1.463 481 N HN 0.347 nan 8.380 nan 0.000 0.539 482 N N 0.801 119.506 118.700 0.009 0.000 2.472 482 N HA 0.063 4.803 4.740 0.000 0.000 0.277 482 N C 0.374 175.888 175.510 0.006 0.000 1.081 482 N CA 0.060 53.126 53.050 0.026 0.000 0.973 482 N CB 0.873 39.398 38.487 0.064 0.000 1.105 482 N HN 0.233 nan 8.380 nan 0.000 0.470 483 S N 0.811 116.513 115.700 0.003 0.000 2.819 483 S HA 0.083 4.553 4.470 0.000 0.000 0.249 483 S C 0.955 175.557 174.600 0.005 0.000 1.030 483 S CA -0.149 58.055 58.200 0.006 0.000 1.052 483 S CB -0.477 62.721 63.200 -0.004 0.000 1.017 483 S HN 0.389 nan 8.310 nan 0.000 0.576 484 V N -2.307 117.587 119.914 -0.033 0.000 3.548 484 V HA 0.598 4.718 4.120 0.000 0.000 0.279 484 V C -0.148 175.850 176.094 -0.161 0.000 1.446 484 V CA -0.302 61.959 62.300 -0.064 0.000 1.023 484 V CB 0.036 31.795 31.823 -0.107 0.000 0.820 484 V HN 0.378 nan 8.190 nan 0.000 0.438 485 I N 1.453 121.867 120.570 -0.260 0.000 2.410 485 I HA 0.680 4.851 4.170 0.000 0.000 0.286 485 I C 0.037 175.974 176.117 -0.301 0.000 1.009 485 I CA 0.379 61.414 61.300 -0.442 0.000 1.111 485 I CB 1.266 38.833 38.000 -0.723 0.000 1.262 485 I HN 0.278 nan 8.210 nan 0.000 0.443 486 S N 6.582 122.050 115.700 -0.387 0.000 3.206 486 S HA 0.795 5.265 4.470 0.000 0.000 0.261 486 S C -0.696 173.724 174.600 -0.299 0.000 1.020 486 S CA -0.376 57.589 58.200 -0.392 0.000 1.078 486 S CB 1.621 64.370 63.200 -0.752 0.000 1.301 486 S HN 0.718 nan 8.310 nan 0.000 0.677 487 R N 0.580 120.904 120.500 -0.294 0.000 2.664 487 R HA 0.467 4.808 4.340 0.000 0.000 0.266 487 R C -3.618 172.575 176.300 -0.178 0.000 1.046 487 R CA -1.815 54.182 56.100 -0.173 0.000 0.885 487 R CB 0.130 30.374 30.300 -0.093 0.000 1.254 487 R HN 0.383 nan 8.270 nan 0.000 0.465 488 P HA 0.281 nan 4.420 nan 0.000 0.271 488 P C -0.144 177.089 177.300 -0.113 0.000 1.216 488 P CA 0.168 63.204 63.100 -0.107 0.000 0.776 488 P CB 0.966 32.624 31.700 -0.071 0.000 0.881 489 G N 1.570 110.312 108.800 -0.098 0.000 3.211 489 G HA2 0.495 4.455 3.960 0.000 0.000 0.167 489 G HA3 0.495 4.455 3.960 0.000 0.000 0.167 489 G C -0.897 173.956 174.900 -0.078 0.000 1.212 489 G CA -0.335 44.708 45.100 -0.096 0.000 0.928 489 G HN 0.491 nan 8.290 nan 0.000 0.607 490 Q N -1.714 118.051 119.800 -0.059 0.000 3.017 490 Q HA 0.446 4.786 4.340 0.000 0.000 0.299 490 Q C 1.433 177.425 176.000 -0.013 0.000 1.046 490 Q CA -0.440 55.339 55.803 -0.040 0.000 0.821 490 Q CB 1.807 30.515 28.738 -0.049 0.000 1.481 490 Q HN 0.466 nan 8.270 nan 0.000 0.494 491 S N -0.034 115.663 115.700 -0.005 0.000 2.381 491 S HA -0.315 4.155 4.470 0.000 0.000 0.230 491 S C 1.665 176.277 174.600 0.020 0.000 1.052 491 S CA 2.508 60.712 58.200 0.007 0.000 1.068 491 S CB -0.063 63.140 63.200 0.006 0.000 0.918 491 S HN 0.533 nan 8.310 nan 0.000 0.448 492 Q N -0.492 119.324 119.800 0.026 0.000 2.137 492 Q HA 0.130 4.470 4.340 0.000 0.000 0.198 492 Q C 0.197 176.235 176.000 0.063 0.000 0.960 492 Q CA 1.188 57.017 55.803 0.044 0.000 0.847 492 Q CB 0.045 28.814 28.738 0.051 0.000 0.915 492 Q HN 0.580 nan 8.270 nan 0.000 0.448 493 c N 2.560 121.194 118.600 0.055 0.000 3.188 493 c HA 0.506 5.076 4.570 0.000 0.000 0.230 493 c C -2.367 171.738 174.090 0.024 0.000 1.239 493 c CA -1.681 54.690 56.329 0.070 0.000 1.494 493 c CB 0.445 43.015 42.510 0.100 0.000 1.798 493 c HN 0.408 nan 8.230 nan 0.000 0.458 494 P HA 0.213 nan 4.420 nan 0.000 0.297 494 P C 0.017 177.295 177.300 -0.037 0.000 1.303 494 P CA -0.331 62.767 63.100 -0.003 0.000 0.753 494 P CB 0.565 32.282 31.700 0.028 0.000 1.281 495 R N -0.828 119.613 120.500 -0.100 0.000 2.758 495 R HA 0.013 4.354 4.340 0.000 0.000 0.263 495 R C 0.147 176.363 176.300 -0.141 0.000 1.010 495 R CA 0.494 56.413 56.100 -0.300 0.000 1.114 495 R CB -0.663 29.328 30.300 -0.514 0.000 0.985 495 R HN 0.479 nan 8.270 nan 0.000 0.439 496 F N -1.561 118.378 119.950 -0.019 0.000 2.973 496 F HA -0.328 4.199 4.527 0.000 0.000 0.299 496 F C 0.445 176.256 175.800 0.017 0.000 0.737 496 F CA 0.875 58.866 58.000 -0.014 0.000 1.151 496 F CB -2.053 36.936 39.000 -0.019 0.000 1.440 496 F HN 0.578 nan 8.300 nan 0.000 0.367 497 N N 0.201 118.985 118.700 0.139 0.000 2.520 497 N HA 0.486 5.226 4.740 0.000 0.000 0.273 497 N C 0.553 176.176 175.510 0.189 0.000 1.155 497 N CA 0.196 53.339 53.050 0.155 0.000 0.967 497 N CB 1.016 39.588 38.487 0.141 0.000 1.092 497 N HN -0.003 nan 8.380 nan 0.000 0.457 498 V N 1.389 121.438 119.914 0.225 0.000 3.411 498 V HA 0.186 4.307 4.120 0.000 0.000 0.287 498 V C -0.085 176.223 176.094 0.357 0.000 1.543 498 V CA -0.300 62.191 62.300 0.319 0.000 1.028 498 V CB -0.159 31.794 31.823 0.216 0.000 0.840 498 V HN 0.691 nan 8.190 nan 0.000 0.435 499 c N 3.239 121.957 118.600 0.197 0.000 2.499 499 c HA 0.387 4.957 4.570 0.000 0.000 0.386 499 c C -2.087 171.896 174.090 -0.178 0.000 1.293 499 c CA -1.055 55.278 56.329 0.007 0.000 1.884 499 c CB 0.425 42.945 42.510 0.016 0.000 2.509 499 c HN 0.274 nan 8.230 nan 0.000 0.566 500 P HA 0.135 nan 4.420 nan 0.000 0.262 500 P C -0.242 176.758 177.300 -0.500 0.000 1.199 500 P CA 0.807 63.153 63.100 -1.257 0.000 0.763 500 P CB 0.436 31.414 31.700 -1.204 0.000 0.790 501 E N 1.642 121.668 120.200 -0.290 0.000 2.408 501 E HA 0.265 4.615 4.350 0.000 0.000 0.275 501 E C -0.828 175.816 176.600 0.074 0.000 0.935 501 E CA -0.979 55.400 56.400 -0.034 0.000 0.775 501 E CB 2.024 31.762 29.700 0.063 0.000 1.277 501 E HN -0.049 nan 8.360 nan 0.000 0.455 502 V N 1.716 121.671 119.914 0.068 0.000 2.352 502 V HA 0.172 4.292 4.120 0.000 0.000 0.253 502 V C 0.220 176.393 176.094 0.133 0.000 1.083 502 V CA -0.375 61.986 62.300 0.102 0.000 0.993 502 V CB -0.913 30.947 31.823 0.062 0.000 1.111 502 V HN 0.712 nan 8.190 nan 0.000 0.490 503 c N 2.623 121.339 118.600 0.192 0.000 2.891 503 c HA 0.730 5.300 4.570 0.000 0.000 0.342 503 c C -1.223 173.032 174.090 0.274 0.000 1.126 503 c CA -1.116 55.328 56.329 0.192 0.000 1.322 503 c CB 0.796 43.398 42.510 0.153 0.000 1.763 503 c HN 0.838 nan 8.230 nan 0.000 0.491 504 W N 4.889 126.214 121.300 0.041 0.000 2.443 504 W HA 0.633 5.293 4.660 0.000 0.000 0.303 504 W C -0.347 176.151 176.519 -0.036 0.000 0.991 504 W CA -0.139 57.224 57.345 0.031 0.000 1.522 504 W CB 0.556 30.046 29.460 0.049 0.000 1.315 504 W HN 0.955 nan 8.180 nan 0.000 0.419 505 E N 4.142 124.162 120.200 -0.300 0.000 2.423 505 E HA 0.761 5.111 4.350 0.000 0.000 0.280 505 E C -0.257 176.055 176.600 -0.481 0.000 1.030 505 E CA -0.914 55.213 56.400 -0.454 0.000 0.812 505 E CB 1.626 31.195 29.700 -0.219 0.000 1.313 505 E HN 0.541 nan 8.360 nan 0.000 0.456 506 G N 0.270 108.750 108.800 -0.534 0.000 2.359 506 G HA2 0.351 4.312 3.960 0.000 0.000 0.303 506 G HA3 0.351 4.312 3.960 0.000 0.000 0.303 506 G C -1.074 173.543 174.900 -0.473 0.000 1.293 506 G CA -0.226 44.626 45.100 -0.414 0.000 0.964 506 G HN 1.163 nan 8.290 nan 0.000 0.531 507 T N -2.774 111.674 114.554 -0.176 0.000 2.956 507 T HA 0.585 4.936 4.350 0.000 0.000 0.312 507 T C -0.947 173.902 174.700 0.248 0.000 1.151 507 T CA -0.502 61.600 62.100 0.004 0.000 1.024 507 T CB 1.879 70.742 68.868 -0.007 0.000 1.140 507 T HN 1.624 nan 8.240 nan 0.000 0.473 508 Y N 2.883 123.329 120.300 0.244 0.000 2.537 508 Y HA 0.431 4.981 4.550 0.000 0.000 0.339 508 Y C -0.180 175.820 175.900 0.167 0.000 1.066 508 Y CA 0.121 58.380 58.100 0.266 0.000 1.357 508 Y CB 0.197 38.781 38.460 0.208 0.000 1.175 508 Y HN 0.826 nan 8.280 nan 0.000 0.525 509 N N 5.200 123.816 118.700 -0.139 0.000 2.725 509 N HA 0.084 4.824 4.740 0.000 0.000 0.248 509 N C -1.609 173.530 175.510 -0.618 0.000 1.402 509 N CA -0.810 52.108 53.050 -0.220 0.000 0.766 509 N CB 0.343 38.801 38.487 -0.049 0.000 1.223 509 N HN 0.650 nan 8.380 nan 0.000 0.515 510 D N 0.877 120.634 120.400 -1.071 0.000 2.369 510 D HA 0.521 5.162 4.640 0.000 0.000 0.241 510 D C -0.153 175.756 176.300 -0.650 0.000 1.271 510 D CA -0.496 52.556 54.000 -1.581 0.000 0.942 510 D CB 0.836 40.936 40.800 -1.166 0.000 1.129 510 D HN 0.265 nan 8.370 nan 0.000 0.476 511 A N -0.849 121.706 122.820 -0.442 0.000 2.572 511 A HA 0.589 4.909 4.320 0.000 0.000 0.295 511 A C -1.801 175.790 177.584 0.011 0.000 1.072 511 A CA -0.900 51.097 52.037 -0.067 0.000 0.691 511 A CB 1.177 20.291 19.000 0.191 0.000 1.291 511 A HN 0.477 nan 8.150 nan 0.000 0.404 512 F N 1.567 121.438 119.950 -0.132 0.000 2.460 512 F HA 0.528 5.056 4.527 0.000 0.000 0.341 512 F C -0.199 175.561 175.800 -0.066 0.000 1.130 512 F CA -0.829 57.089 58.000 -0.137 0.000 0.962 512 F CB 1.496 40.376 39.000 -0.199 0.000 1.171 512 F HN 0.582 nan 8.300 nan 0.000 0.436 513 L N 7.916 129.061 121.223 -0.129 0.000 2.584 513 L HA 0.123 4.464 4.340 0.000 0.000 0.272 513 L C 0.620 177.434 176.870 -0.092 0.000 1.195 513 L CA 0.822 55.478 54.840 -0.307 0.000 0.920 513 L CB 0.120 41.803 42.059 -0.626 0.000 1.173 513 L HN 0.704 nan 8.230 nan 0.000 0.489 514 I N -0.190 120.312 120.570 -0.114 0.000 4.082 514 I HA 0.489 4.660 4.170 0.000 0.000 0.337 514 I C -0.391 175.671 176.117 -0.093 0.000 1.352 514 I CA -0.047 61.244 61.300 -0.016 0.000 1.097 514 I CB 0.436 38.445 38.000 0.015 0.000 1.048 514 I HN 0.526 nan 8.210 nan 0.000 0.393 515 D N 1.570 121.846 120.400 -0.207 0.000 2.419 515 D HA 0.153 4.794 4.640 0.000 0.000 0.219 515 D C 0.401 176.524 176.300 -0.294 0.000 1.349 515 D CA -0.369 53.524 54.000 -0.179 0.000 0.964 515 D CB 1.572 42.312 40.800 -0.100 0.000 1.463 515 D HN 0.132 nan 8.370 nan 0.000 0.573 516 R N 2.972 123.294 120.500 -0.296 0.000 2.119 516 R HA 0.016 4.357 4.340 0.000 0.000 0.222 516 R C 1.798 178.057 176.300 -0.069 0.000 1.088 516 R CA 0.590 56.477 56.100 -0.356 0.000 0.984 516 R CB 0.025 30.183 30.300 -0.237 0.000 0.884 516 R HN 0.393 nan 8.270 nan 0.000 0.447 517 L N 1.365 122.571 121.223 -0.028 0.000 2.042 517 L HA -0.165 4.175 4.340 0.000 0.000 0.210 517 L C 0.901 177.814 176.870 0.071 0.000 1.076 517 L CA 1.843 56.703 54.840 0.033 0.000 0.749 517 L CB -0.219 41.849 42.059 0.016 0.000 0.893 517 L HN 0.252 nan 8.230 nan 0.000 0.432 518 N N -2.288 116.443 118.700 0.052 0.000 2.230 518 N HA -0.045 4.695 4.740 0.000 0.000 0.202 518 N C -0.555 175.050 175.510 0.160 0.000 1.119 518 N CA 0.105 53.206 53.050 0.085 0.000 0.851 518 N CB 0.020 38.535 38.487 0.046 0.000 0.990 518 N HN 0.353 nan 8.380 nan 0.000 0.497 519 W N 1.683 122.970 121.300 -0.022 0.000 7.193 519 W HA -0.225 4.435 4.660 0.000 0.000 0.423 519 W C -0.634 175.841 176.519 -0.073 0.000 1.702 519 W CA 0.087 57.411 57.345 -0.035 0.000 1.167 519 W CB -1.274 28.177 29.460 -0.015 0.000 2.934 519 W HN -0.272 nan 8.180 nan 0.000 1.576 520 V N 2.433 122.303 119.914 -0.073 0.000 2.472 520 V HA 0.589 4.709 4.120 0.000 0.000 0.290 520 V C 0.626 176.526 176.094 -0.323 0.000 1.037 520 V CA -0.494 61.709 62.300 -0.161 0.000 0.908 520 V CB 1.853 33.594 31.823 -0.136 0.000 0.985 520 V HN 0.101 nan 8.190 nan 0.000 0.454 521 S N 2.257 117.629 115.700 -0.547 0.000 2.677 521 S HA 0.941 5.411 4.470 0.000 0.000 0.304 521 S C -0.425 173.753 174.600 -0.704 0.000 1.108 521 S CA -0.513 57.321 58.200 -0.610 0.000 0.944 521 S CB 2.042 64.866 63.200 -0.627 0.000 1.127 521 S HN 1.103 nan 8.310 nan 0.000 0.511 522 A N 0.189 122.785 122.820 -0.373 0.000 2.427 522 A HA 0.930 5.250 4.320 0.000 0.000 0.298 522 A C -0.213 177.242 177.584 -0.214 0.000 1.036 522 A CA -0.322 51.538 52.037 -0.294 0.000 0.701 522 A CB 1.398 20.326 19.000 -0.120 0.000 1.250 522 A HN 1.266 nan 8.150 nan 0.000 0.412 523 G N -0.553 108.025 108.800 -0.370 0.000 2.451 523 G HA2 0.569 4.530 3.960 0.000 0.000 0.292 523 G HA3 0.569 4.530 3.960 0.000 0.000 0.292 523 G C -1.837 172.860 174.900 -0.339 0.000 1.427 523 G CA -0.322 44.626 45.100 -0.253 0.000 0.792 523 G HN 1.195 nan 8.290 nan 0.000 0.498 524 V N 1.123 120.945 119.914 -0.152 0.000 2.398 524 V HA 0.620 4.740 4.120 0.000 0.000 0.286 524 V C -0.569 175.505 176.094 -0.034 0.000 1.026 524 V CA -0.626 61.614 62.300 -0.100 0.000 0.868 524 V CB 0.551 32.355 31.823 -0.031 0.000 0.982 524 V HN 0.842 nan 8.190 nan 0.000 0.443 525 Y N 3.754 123.980 120.300 -0.123 0.000 2.509 525 Y HA 0.807 5.357 4.550 0.000 0.000 0.341 525 Y C -0.713 175.137 175.900 -0.084 0.000 1.038 525 Y CA -1.683 56.344 58.100 -0.122 0.000 1.089 525 Y CB 1.255 39.611 38.460 -0.172 0.000 1.241 525 Y HN 0.422 nan 8.280 nan 0.000 0.468 526 L N 3.841 125.067 121.223 0.005 0.000 2.283 526 L HA 0.223 4.563 4.340 0.000 0.000 0.287 526 L C 0.038 176.942 176.870 0.057 0.000 1.073 526 L CA -0.348 54.464 54.840 -0.046 0.000 0.822 526 L CB 0.356 42.406 42.059 -0.015 0.000 1.186 526 L HN 0.699 nan 8.230 nan 0.000 0.436 527 N N 2.726 121.408 118.700 -0.030 0.000 3.050 527 N HA 0.094 4.834 4.740 0.000 0.000 0.289 527 N C -0.845 174.707 175.510 0.070 0.000 1.209 527 N CA 0.225 53.349 53.050 0.123 0.000 1.154 527 N CB 0.273 38.799 38.487 0.066 0.000 1.444 527 N HN 0.605 nan 8.380 nan 0.000 0.529 528 S N 1.454 117.186 115.700 0.053 0.000 2.542 528 S HA 0.350 4.820 4.470 0.000 0.000 0.276 528 S C 0.304 174.905 174.600 0.001 0.000 1.148 528 S CA -0.742 57.474 58.200 0.027 0.000 0.886 528 S CB 0.649 63.852 63.200 0.005 0.000 1.109 528 S HN 0.344 nan 8.310 nan 0.000 0.458 529 N N 2.101 120.811 118.700 0.017 0.000 2.173 529 N HA 0.139 4.879 4.740 0.000 0.000 0.184 529 N C 0.924 176.422 175.510 -0.020 0.000 1.025 529 N CA 1.166 54.221 53.050 0.007 0.000 0.852 529 N CB 0.006 38.528 38.487 0.058 0.000 0.998 529 N HN 0.707 nan 8.380 nan 0.000 0.427 530 Q N -0.792 119.000 119.800 -0.013 0.000 2.103 530 Q HA 0.174 4.514 4.340 0.000 0.000 0.219 530 Q C -0.643 175.337 176.000 -0.033 0.000 0.784 530 Q CA -0.052 55.737 55.803 -0.024 0.000 1.014 530 Q CB 1.419 30.151 28.738 -0.010 0.000 1.183 530 Q HN 0.263 nan 8.270 nan 0.000 0.469 531 T N -3.045 111.491 114.554 -0.030 0.000 2.906 531 T HA 0.703 5.054 4.350 0.000 0.000 0.295 531 T C -0.441 174.238 174.700 -0.036 0.000 1.061 531 T CA -0.922 61.157 62.100 -0.035 0.000 1.000 531 T CB 2.000 70.854 68.868 -0.024 0.000 1.103 531 T HN 0.032 nan 8.240 nan 0.000 0.486 532 A N 2.311 125.105 122.820 -0.042 0.000 2.805 532 A HA 0.565 4.886 4.320 0.000 0.000 0.301 532 A C 0.224 177.804 177.584 -0.007 0.000 1.557 532 A CA -0.309 51.710 52.037 -0.030 0.000 1.254 532 A CB -0.686 18.291 19.000 -0.039 0.000 1.114 532 A HN 0.821 nan 8.150 nan 0.000 0.553 533 E N 0.882 121.078 120.200 -0.006 0.000 2.429 533 E HA 0.341 4.691 4.350 0.000 0.000 0.276 533 E C -0.736 175.853 176.600 -0.018 0.000 0.953 533 E CA -1.210 55.190 56.400 -0.001 0.000 0.787 533 E CB 1.242 30.941 29.700 -0.002 0.000 1.307 533 E HN 0.504 nan 8.360 nan 0.000 0.458 534 N N 1.511 120.198 118.700 -0.023 0.000 2.688 534 N HA -0.082 4.658 4.740 0.000 0.000 0.261 534 N C -2.752 172.682 175.510 -0.126 0.000 1.116 534 N CA 0.064 53.080 53.050 -0.056 0.000 0.689 534 N CB -0.476 37.986 38.487 -0.041 0.000 0.882 534 N HN 0.177 nan 8.380 nan 0.000 0.554 535 P HA 0.244 nan 4.420 nan 0.000 0.276 535 P C -0.482 176.656 177.300 -0.271 0.000 1.235 535 P CA -0.179 62.807 63.100 -0.190 0.000 0.772 535 P CB 1.256 32.887 31.700 -0.116 0.000 0.871 536 V N 5.341 124.993 119.914 -0.437 0.000 2.525 536 V HA 0.263 4.384 4.120 0.000 0.000 0.299 536 V C -0.345 175.572 176.094 -0.293 0.000 1.034 536 V CA -0.718 61.325 62.300 -0.428 0.000 0.863 536 V CB 1.511 32.899 31.823 -0.726 0.000 0.999 536 V HN 0.439 nan 8.190 nan 0.000 0.423 537 F N 4.961 124.777 119.950 -0.224 0.000 2.467 537 F HA 0.662 5.189 4.527 0.000 0.000 0.362 537 F C 0.461 176.275 175.800 0.023 0.000 1.090 537 F CA 0.130 58.070 58.000 -0.100 0.000 1.202 537 F CB 0.626 39.550 39.000 -0.126 0.000 1.113 537 F HN 0.593 nan 8.300 nan 0.000 0.541 538 A N 5.242 127.882 122.820 -0.299 0.000 2.454 538 A HA 0.790 5.111 4.320 0.000 0.000 0.302 538 A C -1.725 175.795 177.584 -0.106 0.000 1.079 538 A CA -0.715 51.325 52.037 0.006 0.000 0.731 538 A CB 1.675 20.838 19.000 0.272 0.000 1.299 538 A HN 0.535 nan 8.150 nan 0.000 0.413 539 V N 2.140 122.010 119.914 -0.072 0.000 2.444 539 V HA 0.700 4.820 4.120 0.000 0.000 0.294 539 V C -1.029 174.950 176.094 -0.192 0.000 1.022 539 V CA -0.272 61.877 62.300 -0.251 0.000 0.850 539 V CB 0.542 32.088 31.823 -0.463 0.000 0.992 539 V HN 0.880 nan 8.190 nan 0.000 0.426 540 F N 2.323 122.156 119.950 -0.195 0.000 2.601 540 F HA 0.794 5.321 4.527 0.000 0.000 0.309 540 F C -0.497 175.283 175.800 -0.033 0.000 1.089 540 F CA -1.203 56.723 58.000 -0.123 0.000 0.940 540 F CB 1.462 40.402 39.000 -0.100 0.000 1.273 540 F HN 0.224 nan 8.300 nan 0.000 0.450 541 K N 0.910 121.401 120.400 0.152 0.000 2.209 541 K HA 0.221 4.541 4.320 0.000 0.000 0.238 541 K C 0.083 176.843 176.600 0.266 0.000 1.028 541 K CA -0.626 55.758 56.287 0.161 0.000 0.935 541 K CB 0.591 33.152 32.500 0.102 0.000 1.162 541 K HN 0.641 nan 8.250 nan 0.000 0.485 542 D N 0.764 121.281 120.400 0.194 0.000 2.149 542 D HA -0.139 4.501 4.640 0.000 0.000 0.198 542 D C 0.487 176.843 176.300 0.093 0.000 0.990 542 D CA 1.514 55.600 54.000 0.144 0.000 0.839 542 D CB 0.027 40.860 40.800 0.055 0.000 0.948 542 D HN 0.347 nan 8.370 nan 0.000 0.460 543 N N 0.169 118.911 118.700 0.071 0.000 2.291 543 N HA 0.117 4.857 4.740 0.000 0.000 0.244 543 N C -0.723 174.802 175.510 0.026 0.000 1.216 543 N CA 0.000 53.069 53.050 0.032 0.000 0.879 543 N CB 1.790 40.289 38.487 0.019 0.000 1.167 543 N HN 0.246 nan 8.380 nan 0.000 0.515 544 E N 0.581 120.810 120.200 0.049 0.000 2.451 544 E HA 0.257 4.607 4.350 0.000 0.000 0.295 544 E C -1.410 175.229 176.600 0.064 0.000 0.966 544 E CA -0.387 56.037 56.400 0.040 0.000 0.808 544 E CB 1.628 31.352 29.700 0.041 0.000 1.242 544 E HN 0.007 nan 8.360 nan 0.000 0.412 545 I N 6.378 126.967 120.570 0.031 0.000 2.304 545 I HA 0.151 4.321 4.170 0.000 0.000 0.291 545 I C 1.223 177.346 176.117 0.010 0.000 1.018 545 I CA -0.256 61.068 61.300 0.040 0.000 1.260 545 I CB 0.793 38.801 38.000 0.013 0.000 1.390 545 I HN 0.611 nan 8.210 nan 0.000 0.475 546 L N 6.846 128.024 121.223 -0.076 0.000 2.007 546 L HA -0.024 4.316 4.340 0.000 0.000 0.205 546 L C -0.036 176.858 176.870 0.040 0.000 1.073 546 L CA 1.173 55.960 54.840 -0.087 0.000 0.744 546 L CB -0.308 41.583 42.059 -0.280 0.000 0.898 546 L HN 0.573 nan 8.230 nan 0.000 0.435 547 Y N -1.300 119.051 120.300 0.086 0.000 2.571 547 Y HA 0.638 5.189 4.550 0.000 0.000 0.341 547 Y C -0.700 175.271 175.900 0.118 0.000 1.076 547 Y CA -1.459 56.691 58.100 0.083 0.000 1.029 547 Y CB 1.001 39.497 38.460 0.059 0.000 1.308 547 Y HN 0.082 nan 8.280 nan 0.000 0.461 548 Q N 0.761 120.722 119.800 0.269 0.000 2.630 548 Q HA 0.837 5.177 4.340 0.000 0.000 0.295 548 Q C -2.386 173.718 176.000 0.173 0.000 0.944 548 Q CA -1.273 54.664 55.803 0.223 0.000 0.766 548 Q CB 2.933 31.786 28.738 0.191 0.000 1.471 548 Q HN 0.954 nan 8.270 nan 0.000 0.416 549 V N 0.799 120.797 119.914 0.140 0.000 2.891 549 V HA 0.517 4.637 4.120 0.000 0.000 0.304 549 V C -2.850 173.244 176.094 0.001 0.000 1.171 549 V CA -1.740 60.599 62.300 0.064 0.000 0.943 549 V CB 2.634 34.486 31.823 0.048 0.000 1.037 549 V HN 0.738 nan 8.190 nan 0.000 0.427 550 P HA 0.339 nan 4.420 nan 0.000 0.271 550 P C 0.530 177.766 177.300 -0.105 0.000 1.216 550 P CA 0.053 63.105 63.100 -0.080 0.000 0.776 550 P CB 0.831 32.499 31.700 -0.052 0.000 0.881 551 L N 1.056 122.174 121.223 -0.174 0.000 2.253 551 L HA 0.164 4.504 4.340 0.000 0.000 0.205 551 L C 1.393 178.208 176.870 -0.093 0.000 1.078 551 L CA 0.876 55.552 54.840 -0.274 0.000 0.805 551 L CB -0.358 41.349 42.059 -0.587 0.000 0.963 551 L HN 0.418 nan 8.230 nan 0.000 0.459 552 A N -0.869 121.918 122.820 -0.055 0.000 3.837 552 A HA 0.502 4.822 4.320 0.000 0.000 0.159 552 A C -0.008 177.575 177.584 -0.002 0.000 1.157 552 A CA -0.518 51.524 52.037 0.010 0.000 0.890 552 A CB 0.441 19.457 19.000 0.026 0.000 1.553 552 A HN -0.053 nan 8.150 nan 0.000 0.642 553 E N -0.275 119.929 120.200 0.007 0.000 4.034 553 E HA 0.197 4.547 4.350 0.000 0.000 0.297 553 E C -0.011 176.586 176.600 -0.005 0.000 1.372 553 E CA -0.233 56.169 56.400 0.004 0.000 1.555 553 E CB -0.111 29.596 29.700 0.013 0.000 1.488 553 E HN 0.499 nan 8.360 nan 0.000 0.782 554 D N 0.268 120.668 120.400 0.000 0.000 2.216 554 D HA -0.075 4.565 4.640 0.000 0.000 0.208 554 D C 0.465 176.767 176.300 0.002 0.000 0.960 554 D CA 0.864 54.863 54.000 -0.001 0.000 0.861 554 D CB -0.013 40.790 40.800 0.005 0.000 0.985 554 D HN 0.327 nan 8.370 nan 0.000 0.493 555 D N -0.093 120.312 120.400 0.008 0.000 2.587 555 D HA 0.021 4.661 4.640 0.000 0.000 0.233 555 D C -0.477 175.834 176.300 0.018 0.000 1.213 555 D CA -0.200 53.807 54.000 0.011 0.000 0.827 555 D CB -0.583 40.224 40.800 0.012 0.000 1.006 555 D HN -0.223 nan 8.370 nan 0.000 0.490 556 T N 1.027 115.593 114.554 0.020 0.000 2.744 556 T HA 0.231 4.581 4.350 0.000 0.000 0.291 556 T C 0.129 174.858 174.700 0.048 0.000 0.957 556 T CA -0.670 61.452 62.100 0.036 0.000 1.002 556 T CB 0.603 69.492 68.868 0.035 0.000 0.919 556 T HN 0.024 nan 8.240 nan 0.000 0.468 557 N N 2.253 120.998 118.700 0.075 0.000 2.492 557 N HA 0.564 5.304 4.740 0.000 0.000 0.260 557 N C -0.415 175.197 175.510 0.169 0.000 1.215 557 N CA -0.081 53.027 53.050 0.097 0.000 0.923 557 N CB 0.673 39.216 38.487 0.093 0.000 1.092 557 N HN 0.863 nan 8.380 nan 0.000 0.448 558 A N 1.044 123.954 122.820 0.151 0.000 2.577 558 A HA 0.528 4.848 4.320 0.000 0.000 0.297 558 A C -0.482 177.189 177.584 0.146 0.000 1.060 558 A CA -0.523 51.622 52.037 0.180 0.000 0.697 558 A CB 1.206 20.261 19.000 0.091 0.000 1.281 558 A HN 0.525 nan 8.150 nan 0.000 0.402 559 Q N 0.653 120.574 119.800 0.201 0.000 3.062 559 Q HA 0.431 4.771 4.340 0.000 0.000 0.214 559 Q C -0.338 175.744 176.000 0.136 0.000 1.160 559 Q CA 0.144 56.032 55.803 0.142 0.000 0.318 559 Q CB 0.012 28.848 28.738 0.163 0.000 5.730 559 Q HN 0.701 nan 8.270 nan 0.000 0.318 560 K N 0.971 121.467 120.400 0.159 0.000 2.382 560 K HA 0.289 4.610 4.320 0.000 0.000 0.275 560 K C -0.777 175.928 176.600 0.176 0.000 1.009 560 K CA 0.392 56.796 56.287 0.195 0.000 0.970 560 K CB 0.532 33.138 32.500 0.177 0.000 0.934 560 K HN 0.488 nan 8.250 nan 0.000 0.479 561 T N -0.070 114.609 114.554 0.209 0.000 2.928 561 T HA 0.569 4.919 4.350 0.000 0.000 0.296 561 T C -0.449 174.358 174.700 0.178 0.000 1.000 561 T CA -0.882 61.306 62.100 0.148 0.000 0.989 561 T CB 0.352 69.262 68.868 0.070 0.000 1.005 561 T HN 0.369 nan 8.240 nan 0.000 0.442 562 I N 3.068 123.740 120.570 0.171 0.000 2.410 562 I HA 0.421 4.591 4.170 0.000 0.000 0.286 562 I C -0.215 175.969 176.117 0.112 0.000 1.009 562 I CA -0.744 60.665 61.300 0.182 0.000 1.111 562 I CB 2.206 40.320 38.000 0.190 0.000 1.262 562 I HN 0.665 nan 8.210 nan 0.000 0.443 563 T N 3.963 118.558 114.554 0.068 0.000 2.807 563 T HA 0.433 4.783 4.350 0.000 0.000 0.279 563 T C -0.864 173.843 174.700 0.012 0.000 0.993 563 T CA -0.642 61.496 62.100 0.064 0.000 0.970 563 T CB 1.636 70.542 68.868 0.064 0.000 0.950 563 T HN 0.363 nan 8.240 nan 0.000 0.441 564 D N 1.231 121.586 120.400 -0.075 0.000 2.787 564 D HA 0.503 5.143 4.640 0.000 0.000 0.246 564 D C -0.845 175.165 176.300 -0.484 0.000 1.150 564 D CA -0.179 53.596 54.000 -0.377 0.000 0.864 564 D CB 1.840 42.576 40.800 -0.107 0.000 1.481 564 D HN 0.519 nan 8.370 nan 0.000 0.509 565 c N 2.119 119.962 118.600 -1.261 0.000 2.614 565 c HA 0.904 5.474 4.570 0.000 0.000 0.320 565 c C -0.646 173.263 174.090 -0.302 0.000 1.200 565 c CA -0.818 55.115 56.329 -0.659 0.000 1.700 565 c CB 0.376 42.600 42.510 -0.476 0.000 2.275 565 c HN 0.638 nan 8.230 nan 0.000 0.492 566 F N -0.937 118.936 119.950 -0.129 0.000 2.770 566 F HA 0.717 5.245 4.527 0.000 0.000 0.313 566 F C -1.762 174.084 175.800 0.077 0.000 1.154 566 F CA -1.388 56.605 58.000 -0.011 0.000 0.923 566 F CB 0.390 39.372 39.000 -0.029 0.000 1.301 566 F HN 0.320 nan 8.300 nan 0.000 0.449 567 L N 2.377 123.762 121.223 0.269 0.000 2.334 567 L HA 0.408 4.748 4.340 0.000 0.000 0.277 567 L C 0.063 177.113 176.870 0.302 0.000 1.075 567 L CA -0.623 54.337 54.840 0.201 0.000 0.804 567 L CB 1.533 43.679 42.059 0.145 0.000 1.174 567 L HN 0.827 nan 8.230 nan 0.000 0.438 568 L N 1.761 123.139 121.223 0.258 0.000 2.738 568 L HA 0.112 4.453 4.340 0.000 0.000 0.178 568 L C 1.974 178.916 176.870 0.120 0.000 1.281 568 L CA 0.975 55.933 54.840 0.197 0.000 0.864 568 L CB -0.187 41.946 42.059 0.123 0.000 1.224 568 L HN 0.729 nan 8.230 nan 0.000 0.520 569 E N -1.677 118.598 120.200 0.125 0.000 2.134 569 E HA 0.064 4.415 4.350 0.000 0.000 0.194 569 E C 0.367 177.011 176.600 0.073 0.000 0.937 569 E CA 0.482 56.930 56.400 0.081 0.000 0.874 569 E CB 0.052 29.796 29.700 0.074 0.000 0.853 569 E HN 0.337 nan 8.360 nan 0.000 0.471 570 N N 0.177 118.926 118.700 0.081 0.000 2.162 570 N HA 0.179 4.919 4.740 0.000 0.000 0.232 570 N C -1.249 174.296 175.510 0.058 0.000 1.361 570 N CA 0.090 53.178 53.050 0.064 0.000 0.786 570 N CB 2.030 40.542 38.487 0.041 0.000 1.290 570 N HN -0.102 nan 8.380 nan 0.000 0.505 571 V N 2.016 121.986 119.914 0.094 0.000 2.472 571 V HA 0.474 4.594 4.120 0.000 0.000 0.290 571 V C 0.761 176.878 176.094 0.037 0.000 1.037 571 V CA -0.682 61.641 62.300 0.040 0.000 0.908 571 V CB 2.146 34.005 31.823 0.059 0.000 0.985 571 V HN 0.027 nan 8.190 nan 0.000 0.454 572 I N 3.801 124.313 120.570 -0.097 0.000 2.471 572 I HA 0.158 4.329 4.170 0.000 0.000 0.286 572 I C -0.554 175.361 176.117 -0.337 0.000 1.079 572 I CA 0.391 61.606 61.300 -0.140 0.000 1.398 572 I CB 0.502 38.435 38.000 -0.113 0.000 1.403 572 I HN 0.584 nan 8.210 nan 0.000 0.530 573 W N 5.426 126.416 121.300 -0.517 0.000 2.761 573 W HA 0.519 5.179 4.660 0.000 0.000 0.340 573 W C -0.796 175.261 176.519 -0.769 0.000 1.072 573 W CA -0.218 56.735 57.345 -0.654 0.000 1.215 573 W CB 1.731 30.687 29.460 -0.841 0.000 1.420 573 W HN 0.317 nan 8.180 nan 0.000 0.519 574 c N 3.436 121.922 118.600 -0.189 0.000 2.498 574 c HA 0.638 5.208 4.570 0.000 0.000 0.316 574 c C -0.100 174.025 174.090 0.058 0.000 1.209 574 c CA -0.804 55.471 56.329 -0.090 0.000 1.518 574 c CB 0.174 42.738 42.510 0.089 0.000 2.147 574 c HN 0.413 nan 8.230 nan 0.000 0.483 575 I N 2.416 123.066 120.570 0.132 0.000 2.377 575 I HA 0.412 4.582 4.170 0.000 0.000 0.293 575 I C -0.001 176.193 176.117 0.128 0.000 0.987 575 I CA 0.364 61.749 61.300 0.141 0.000 1.185 575 I CB 1.523 39.609 38.000 0.144 0.000 1.341 575 I HN 0.585 nan 8.210 nan 0.000 0.455 576 S N 6.804 122.597 115.700 0.155 0.000 2.707 576 S HA 0.434 4.904 4.470 0.000 0.000 0.303 576 S C -0.578 174.131 174.600 0.182 0.000 1.132 576 S CA -0.501 57.813 58.200 0.189 0.000 1.046 576 S CB 1.453 64.817 63.200 0.274 0.000 1.004 576 S HN 0.470 nan 8.310 nan 0.000 0.483 577 L N 5.212 126.509 121.223 0.123 0.000 2.281 577 L HA 0.606 4.946 4.340 0.000 0.000 0.285 577 L C -1.258 175.698 176.870 0.142 0.000 1.074 577 L CA -0.240 54.662 54.840 0.102 0.000 0.817 577 L CB 0.403 42.509 42.059 0.079 0.000 1.168 577 L HN 0.382 nan 8.230 nan 0.000 0.434 578 V N 5.157 125.175 119.914 0.173 0.000 2.407 578 V HA 0.278 4.398 4.120 0.000 0.000 0.291 578 V C -0.093 176.063 176.094 0.103 0.000 1.018 578 V CA -0.785 61.610 62.300 0.158 0.000 0.842 578 V CB 1.560 33.507 31.823 0.206 0.000 0.996 578 V HN 0.715 nan 8.190 nan 0.000 0.426 579 E N 4.971 125.217 120.200 0.077 0.000 2.417 579 E HA 0.364 4.714 4.350 0.000 0.000 0.261 579 E C -0.846 175.741 176.600 -0.022 0.000 1.000 579 E CA 0.326 56.730 56.400 0.006 0.000 0.919 579 E CB 0.827 30.590 29.700 0.105 0.000 0.955 579 E HN 0.495 nan 8.360 nan 0.000 0.455 580 I N 3.329 123.758 120.570 -0.236 0.000 2.656 580 I HA 0.235 4.405 4.170 0.000 0.000 0.292 580 I C -1.270 174.573 176.117 -0.457 0.000 1.144 580 I CA -0.892 60.314 61.300 -0.157 0.000 1.038 580 I CB 1.583 39.572 38.000 -0.019 0.000 1.244 580 I HN 0.450 nan 8.210 nan 0.000 0.420 581 Y N 3.647 123.964 120.300 0.029 0.000 2.376 581 Y HA 0.339 4.889 4.550 0.000 0.000 0.326 581 Y C 0.113 176.024 175.900 0.018 0.000 0.970 581 Y CA -0.755 57.357 58.100 0.019 0.000 1.248 581 Y CB 1.082 39.549 38.460 0.011 0.000 1.117 581 Y HN 0.466 nan 8.280 nan 0.000 0.476 582 D N 1.000 121.457 120.400 0.095 0.000 2.469 582 D HA 0.125 4.765 4.640 0.000 0.000 0.278 582 D C 0.509 176.849 176.300 0.066 0.000 1.231 582 D CA 0.057 54.097 54.000 0.066 0.000 1.075 582 D CB 0.951 41.771 40.800 0.033 0.000 1.121 582 D HN 0.539 nan 8.370 nan 0.000 0.571 583 T N -2.461 112.120 114.554 0.044 0.000 2.616 583 T HA 0.269 4.619 4.350 0.000 0.000 0.327 583 T C 0.954 175.675 174.700 0.035 0.000 1.049 583 T CA -0.154 61.968 62.100 0.036 0.000 1.022 583 T CB -0.230 68.653 68.868 0.025 0.000 1.009 583 T HN 0.398 nan 8.240 nan 0.000 0.535 584 G N 1.275 110.092 108.800 0.028 0.000 2.101 584 G HA2 0.285 4.245 3.960 0.000 0.000 0.262 584 G HA3 0.285 4.245 3.960 0.000 0.000 0.262 584 G C -0.629 174.285 174.900 0.022 0.000 1.041 584 G CA -0.236 44.879 45.100 0.026 0.000 1.002 584 G HN 0.798 nan 8.290 nan 0.000 0.403 585 D N 0.713 121.129 120.400 0.026 0.000 2.619 585 D HA 0.363 5.003 4.640 0.000 0.000 0.241 585 D C 1.444 177.751 176.300 0.013 0.000 1.087 585 D CA -0.263 53.746 54.000 0.015 0.000 0.851 585 D CB 1.861 42.669 40.800 0.013 0.000 1.474 585 D HN 0.303 nan 8.370 nan 0.000 0.478 586 S N 0.187 115.889 115.700 0.003 0.000 2.387 586 S HA 0.009 4.479 4.470 0.000 0.000 0.226 586 S C 0.744 175.343 174.600 -0.002 0.000 1.026 586 S CA 0.334 58.535 58.200 0.001 0.000 0.972 586 S CB 0.170 63.367 63.200 -0.004 0.000 0.814 586 S HN 0.243 nan 8.310 nan 0.000 0.477 587 V N 2.260 122.168 119.914 -0.010 0.000 2.409 587 V HA 0.474 4.594 4.120 0.000 0.000 0.290 587 V C -0.987 175.090 176.094 -0.028 0.000 1.017 587 V CA -0.744 61.544 62.300 -0.019 0.000 0.841 587 V CB 1.194 32.999 31.823 -0.029 0.000 1.003 587 V HN 0.288 nan 8.190 nan 0.000 0.426 588 I N 6.628 127.183 120.570 -0.025 0.000 2.322 588 I HA 0.500 4.671 4.170 0.000 0.000 0.292 588 I C 0.507 176.561 176.117 -0.106 0.000 1.060 588 I CA 0.407 61.671 61.300 -0.060 0.000 1.309 588 I CB 0.434 38.432 38.000 -0.003 0.000 1.415 588 I HN 0.736 nan 8.210 nan 0.000 0.492 589 R N 6.023 126.449 120.500 -0.123 0.000 2.808 589 R HA 0.809 5.149 4.340 0.000 0.000 0.272 589 R C -3.053 173.185 176.300 -0.103 0.000 0.995 589 R CA -1.887 54.153 56.100 -0.100 0.000 0.917 589 R CB 0.876 31.151 30.300 -0.042 0.000 1.217 589 R HN 0.110 nan 8.270 nan 0.000 0.471 590 P HA 0.147 nan 4.420 nan 0.000 0.272 590 P C -1.213 176.089 177.300 0.002 0.000 1.240 590 P CA -0.486 62.599 63.100 -0.025 0.000 0.791 590 P CB 0.523 32.248 31.700 0.041 0.000 0.978 591 K N 1.150 121.547 120.400 -0.006 0.000 2.270 591 K HA 0.512 4.832 4.320 0.000 0.000 0.255 591 K C -1.012 175.488 176.600 -0.167 0.000 0.936 591 K CA -0.798 55.422 56.287 -0.113 0.000 0.809 591 K CB 1.163 33.569 32.500 -0.157 0.000 1.131 591 K HN 0.210 nan 8.250 nan 0.000 0.427 592 L N 3.764 124.775 121.223 -0.354 0.000 2.287 592 L HA 0.435 4.776 4.340 0.000 0.000 0.287 592 L C -0.910 175.727 176.870 -0.388 0.000 1.022 592 L CA -0.080 54.554 54.840 -0.342 0.000 0.814 592 L CB 0.325 41.990 42.059 -0.656 0.000 1.217 592 L HN 0.465 nan 8.230 nan 0.000 0.420 593 F N 1.940 121.840 119.950 -0.083 0.000 2.458 593 F HA 0.770 5.297 4.527 0.000 0.000 0.330 593 F C 0.448 176.215 175.800 -0.054 0.000 1.082 593 F CA -0.739 57.223 58.000 -0.064 0.000 0.995 593 F CB 1.692 40.652 39.000 -0.067 0.000 1.170 593 F HN 0.453 nan 8.300 nan 0.000 0.478 594 A N 2.286 125.199 122.820 0.155 0.000 2.304 594 A HA 0.789 5.109 4.320 0.000 0.000 0.314 594 A C -1.443 176.234 177.584 0.155 0.000 1.187 594 A CA -0.625 51.522 52.037 0.184 0.000 0.810 594 A CB 0.921 20.040 19.000 0.197 0.000 1.183 594 A HN 0.533 nan 8.150 nan 0.000 0.487 595 V N 2.986 122.897 119.914 -0.004 0.000 2.531 595 V HA 0.371 4.491 4.120 0.000 0.000 0.301 595 V C 0.108 175.889 176.094 -0.522 0.000 1.034 595 V CA -0.832 61.270 62.300 -0.330 0.000 0.865 595 V CB 1.723 33.068 31.823 -0.796 0.000 0.995 595 V HN 0.914 nan 8.190 nan 0.000 0.424 596 K N 4.987 124.876 120.400 -0.851 0.000 2.297 596 K HA 0.394 4.714 4.320 0.000 0.000 0.286 596 K C -0.633 175.608 176.600 -0.599 0.000 1.053 596 K CA -0.603 54.964 56.287 -1.200 0.000 0.940 596 K CB 0.652 32.409 32.500 -1.238 0.000 1.019 596 K HN 0.482 nan 8.250 nan 0.000 0.475 597 I N 6.943 127.229 120.570 -0.474 0.000 2.416 597 I HA 0.199 4.370 4.170 0.000 0.000 0.288 597 I C -1.951 174.040 176.117 -0.210 0.000 1.051 597 I CA -2.840 58.336 61.300 -0.206 0.000 1.375 597 I CB 0.445 38.388 38.000 -0.096 0.000 1.407 597 I HN 0.530 nan 8.210 nan 0.000 0.516 598 P HA 0.322 nan 4.420 nan 0.000 0.282 598 P C 0.122 177.337 177.300 -0.141 0.000 1.249 598 P CA -0.410 62.571 63.100 -0.199 0.000 0.806 598 P CB 1.306 32.841 31.700 -0.275 0.000 0.984 599 A N 2.141 124.889 122.820 -0.120 0.000 1.871 599 A HA 0.018 4.338 4.320 0.000 0.000 0.211 599 A C 0.937 178.476 177.584 -0.075 0.000 1.207 599 A CA 1.077 53.067 52.037 -0.078 0.000 0.620 599 A CB -0.701 18.262 19.000 -0.063 0.000 0.860 599 A HN 0.583 nan 8.150 nan 0.000 0.450 600 Q N -1.772 117.975 119.800 -0.089 0.000 2.260 600 Q HA 0.404 4.744 4.340 0.000 0.000 0.238 600 Q C 0.330 176.258 176.000 -0.120 0.000 0.948 600 Q CA -0.051 55.703 55.803 -0.082 0.000 0.895 600 Q CB 1.259 29.957 28.738 -0.068 0.000 1.218 600 Q HN 0.427 nan 8.270 nan 0.000 0.470 601 c N -0.227 118.314 118.600 -0.098 0.000 2.912 601 c HA 0.172 4.742 4.570 0.000 0.000 0.274 601 c C 0.822 174.852 174.090 -0.100 0.000 1.248 601 c CA -0.029 56.227 56.329 -0.121 0.000 1.694 601 c CB -0.753 41.718 42.510 -0.064 0.000 2.024 601 c HN 0.846 nan 8.230 nan 0.000 0.605 602 S N 0.606 116.261 115.700 -0.076 0.000 2.713 602 S HA 0.515 4.985 4.470 0.000 0.000 0.277 602 S C -0.241 174.317 174.600 -0.069 0.000 1.168 602 S CA -0.076 58.088 58.200 -0.059 0.000 0.994 602 S CB 0.983 64.158 63.200 -0.041 0.000 1.054 602 S HN 0.701 nan 8.310 nan 0.000 0.555 603 E N 0.000 120.168 120.200 -0.053 0.000 2.725 603 E HA 0.000 4.350 4.350 0.000 0.000 0.291 603 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 603 E CB 0.000 29.669 29.700 -0.051 0.000 0.812 603 E HN 0.000 nan 8.360 nan 0.000 0.440