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 3h61_1_D DATA FIRST_RESID 176 DATA SEQUENCE YSGPKLEDGK VTISFMKELM QWYKDQKKLH RKCAYQILVQ VKEVLSKLST DATA SEQUENCE LVETTLKETE KITVCGDTHG QFYDLLNIFE LNGLPSETNP YIFNGDFVDR DATA SEQUENCE GSFSVEVILT LFGFKLLYPD HFHLLRGNHE TDNMNQIYGF EGEVKAKYTA DATA SEQUENCE QMYELFSEVF EWLPLAQCIN GKVLIMHGGL FSEDGVTLDD IRKIERNRQP DATA SEQUENCE PDSGPMCDLL WSDPQPQNGR SISKRGVSCQ FGPDVTKAFL EENNLDYIIR DATA SEQUENCE SHEVKAEGYE VAHGGRCVTV FSAPNYCDQM GNKASYIHLQ GSDLRPQFHQ DATA SEQUENCE FTAVPHPNVK PMAYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 176 Y HA 0.000 nan 4.550 nan 0.000 0.201 176 Y C 0.000 175.933 175.900 0.055 0.000 1.272 176 Y CA 0.000 58.177 58.100 0.128 0.000 1.940 176 Y CB 0.000 38.551 38.460 0.152 0.000 1.050 177 S N 2.206 117.663 115.700 -0.406 0.000 2.650 177 S HA 0.511 4.980 4.470 -0.002 0.000 0.240 177 S C 0.629 174.723 174.600 -0.843 0.000 1.007 177 S CA 0.060 58.023 58.200 -0.396 0.000 0.984 177 S CB 0.394 63.545 63.200 -0.081 0.000 0.910 177 S HN 0.957 nan 8.310 nan 0.000 0.509 178 G N 1.954 109.651 108.800 -1.837 0.000 2.535 178 G HA2 0.573 4.532 3.960 -0.002 0.000 0.282 178 G HA3 0.573 4.532 3.960 -0.002 0.000 0.282 178 G C -3.000 171.149 174.900 -1.252 0.000 1.350 178 G CA -1.915 41.738 45.100 -2.413 0.000 1.039 178 G HN 0.230 nan 8.290 nan 0.000 0.509 179 P HA 0.233 nan 4.420 nan 0.000 0.268 179 P C -0.682 176.683 177.300 0.109 0.000 1.205 179 P CA 0.345 63.216 63.100 -0.382 0.000 0.771 179 P CB 0.603 31.938 31.700 -0.608 0.000 0.858 180 K N 1.836 122.369 120.400 0.222 0.000 2.498 180 K HA 0.423 4.742 4.320 -0.002 0.000 0.254 180 K C -0.527 176.115 176.600 0.071 0.000 0.933 180 K CA -0.867 55.521 56.287 0.168 0.000 0.806 180 K CB 1.858 34.395 32.500 0.062 0.000 1.301 180 K HN 0.322 nan 8.250 nan 0.000 0.432 181 L N 2.170 123.286 121.223 -0.178 0.000 2.461 181 L HA 0.094 4.433 4.340 -0.002 0.000 0.272 181 L C 0.240 176.992 176.870 -0.198 0.000 1.197 181 L CA 0.268 54.877 54.840 -0.385 0.000 0.836 181 L CB 0.296 42.104 42.059 -0.417 0.000 1.105 181 L HN 0.493 nan 8.230 nan 0.000 0.477 182 E N 2.623 122.706 120.200 -0.195 0.000 2.046 182 E HA 0.078 4.427 4.350 -0.002 0.000 0.279 182 E C -0.763 175.764 176.600 -0.122 0.000 0.989 182 E CA -0.405 55.923 56.400 -0.120 0.000 0.798 182 E CB 0.602 30.248 29.700 -0.090 0.000 1.086 182 E HN 0.477 nan 8.360 nan 0.000 0.399 183 D N 2.783 123.122 120.400 -0.100 0.000 2.837 183 D HA -0.191 4.448 4.640 -0.002 0.000 0.230 183 D C 0.838 177.070 176.300 -0.113 0.000 1.152 183 D CA 1.495 55.439 54.000 -0.092 0.000 0.736 183 D CB -1.226 39.525 40.800 -0.080 0.000 1.084 183 D HN 1.008 nan 8.370 nan 0.000 0.429 184 G N -0.681 108.036 108.800 -0.138 0.000 2.179 184 G HA2 -0.374 3.584 3.960 -0.002 0.000 0.257 184 G HA3 -0.374 3.584 3.960 -0.002 0.000 0.257 184 G C 0.289 175.071 174.900 -0.198 0.000 1.010 184 G CA 1.059 46.063 45.100 -0.161 0.000 0.736 184 G HN 0.511 nan 8.290 nan 0.000 0.513 185 K N -0.792 119.478 120.400 -0.216 0.000 2.328 185 K HA 0.684 5.003 4.320 -0.002 0.000 0.246 185 K C 0.260 176.668 176.600 -0.319 0.000 0.955 185 K CA -0.701 55.447 56.287 -0.233 0.000 0.817 185 K CB 2.193 34.589 32.500 -0.172 0.000 1.208 185 K HN 0.074 nan 8.250 nan 0.000 0.432 186 V N 2.968 122.681 119.914 -0.336 0.000 2.555 186 V HA 0.281 4.400 4.120 -0.002 0.000 0.286 186 V C 0.169 176.122 176.094 -0.235 0.000 1.044 186 V CA -0.139 61.937 62.300 -0.373 0.000 1.026 186 V CB 0.906 32.535 31.823 -0.323 0.000 0.981 186 V HN 1.000 nan 8.190 nan 0.000 0.480 187 T N 1.751 116.218 114.554 -0.144 0.000 2.926 187 T HA 0.493 4.842 4.350 -0.002 0.000 0.289 187 T C 0.754 175.417 174.700 -0.061 0.000 1.054 187 T CA -0.636 61.406 62.100 -0.097 0.000 1.015 187 T CB 1.606 70.443 68.868 -0.051 0.000 1.167 187 T HN 0.234 nan 8.240 nan 0.000 0.526 188 I N 1.619 122.155 120.570 -0.058 0.000 2.361 188 I HA -0.090 4.078 4.170 -0.002 0.000 0.251 188 I C 2.486 178.597 176.117 -0.010 0.000 1.133 188 I CA 2.036 63.327 61.300 -0.015 0.000 1.413 188 I CB -0.795 37.245 38.000 0.066 0.000 1.073 188 I HN 0.867 nan 8.210 nan 0.000 0.424 189 S N -0.233 115.467 115.700 -0.001 0.000 2.406 189 S HA -0.207 4.262 4.470 -0.002 0.000 0.228 189 S C 2.185 176.767 174.600 -0.030 0.000 1.020 189 S CA 0.946 59.139 58.200 -0.011 0.000 0.965 189 S CB -1.388 61.808 63.200 -0.007 0.000 0.798 189 S HN 0.486 nan 8.310 nan 0.000 0.488 190 F N 2.529 122.398 119.950 -0.137 0.000 2.095 190 F HA -0.063 4.463 4.527 -0.002 0.000 0.298 190 F C 2.288 177.967 175.800 -0.201 0.000 1.104 190 F CA 1.629 59.528 58.000 -0.168 0.000 1.232 190 F CB -0.344 38.549 39.000 -0.179 0.000 0.987 190 F HN 0.084 nan 8.300 nan 0.000 0.475 191 M N 0.636 120.110 119.600 -0.210 0.000 2.117 191 M HA -0.200 4.279 4.480 -0.002 0.000 0.262 191 M C 2.053 178.168 176.300 -0.309 0.000 1.065 191 M CA 1.677 56.734 55.300 -0.404 0.000 1.114 191 M CB -1.262 30.991 32.600 -0.578 0.000 1.361 191 M HN 0.187 nan 8.290 nan 0.000 0.408 192 K N -0.079 120.219 120.400 -0.170 0.000 2.057 192 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 192 K C 1.951 178.475 176.600 -0.126 0.000 1.050 192 K CA 1.139 57.376 56.287 -0.084 0.000 0.935 192 K CB -0.136 32.346 32.500 -0.030 0.000 0.715 192 K HN 0.454 nan 8.250 nan 0.000 0.439 193 E N 0.848 120.918 120.200 -0.216 0.000 2.077 193 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 193 E C 2.045 178.461 176.600 -0.306 0.000 0.989 193 E CA 0.898 57.155 56.400 -0.238 0.000 0.800 193 E CB -0.102 29.413 29.700 -0.308 0.000 0.746 193 E HN 0.104 nan 8.360 nan 0.000 0.452 194 L N 0.744 121.623 121.223 -0.572 0.000 2.017 194 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 194 L C 2.245 178.908 176.870 -0.344 0.000 1.073 194 L CA 1.715 56.164 54.840 -0.653 0.000 0.745 194 L CB -0.277 41.244 42.059 -0.896 0.000 0.894 194 L HN 0.135 nan 8.230 nan 0.000 0.432 195 M N -1.342 118.193 119.600 -0.109 0.000 2.149 195 M HA -0.238 4.241 4.480 -0.002 0.000 0.261 195 M C 2.298 178.731 176.300 0.222 0.000 1.064 195 M CA 1.888 57.308 55.300 0.200 0.000 1.102 195 M CB -0.353 32.376 32.600 0.216 0.000 1.369 195 M HN 0.359 nan 8.290 nan 0.000 0.408 196 Q N 0.133 120.003 119.800 0.117 0.000 2.083 196 Q HA -0.166 4.172 4.340 -0.002 0.000 0.198 196 Q C 1.826 177.942 176.000 0.193 0.000 0.969 196 Q CA 1.680 57.571 55.803 0.147 0.000 0.838 196 Q CB -0.503 28.299 28.738 0.106 0.000 0.900 196 Q HN 0.634 nan 8.270 nan 0.000 0.436 197 W N -0.369 120.887 121.300 -0.075 0.000 2.318 197 W HA -0.292 4.367 4.660 -0.002 0.000 0.313 197 W C 1.215 177.776 176.519 0.069 0.000 1.221 197 W CA 1.522 58.828 57.345 -0.066 0.000 1.266 197 W CB -0.159 29.175 29.460 -0.209 0.000 1.150 197 W HN 0.261 nan 8.180 nan 0.000 0.496 198 Y N 0.636 120.990 120.300 0.090 0.000 2.263 198 Y HA -0.157 4.392 4.550 -0.002 0.000 0.292 198 Y C 2.491 178.330 175.900 -0.102 0.000 1.130 198 Y CA 1.447 59.449 58.100 -0.164 0.000 1.179 198 Y CB -1.347 36.797 38.460 -0.527 0.000 0.998 198 Y HN 0.000 nan 8.280 nan 0.000 0.532 199 K N 0.213 120.784 120.400 0.287 0.000 2.103 199 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 199 K C 0.660 177.428 176.600 0.279 0.000 1.048 199 K CA 1.874 58.349 56.287 0.313 0.000 0.930 199 K CB -0.087 32.580 32.500 0.278 0.000 0.716 199 K HN 0.146 nan 8.250 nan 0.000 0.444 200 D N 0.707 121.181 120.400 0.124 0.000 2.328 200 D HA -0.018 4.621 4.640 -0.002 0.000 0.226 200 D C -0.260 176.015 176.300 -0.041 0.000 1.066 200 D CA 0.360 54.371 54.000 0.018 0.000 0.861 200 D CB 0.425 41.177 40.800 -0.080 0.000 0.912 200 D HN 0.242 nan 8.370 nan 0.000 0.521 201 Q N -0.614 119.203 119.800 0.028 0.000 2.502 201 Q HA -0.197 4.142 4.340 -0.002 0.000 0.273 201 Q C -0.350 175.600 176.000 -0.084 0.000 1.127 201 Q CA 0.830 56.656 55.803 0.039 0.000 0.952 201 Q CB -1.387 27.410 28.738 0.098 0.000 1.333 201 Q HN 0.339 nan 8.270 nan 0.000 0.494 202 K N 0.698 120.946 120.400 -0.253 0.000 2.139 202 K HA 0.577 4.896 4.320 -0.002 0.000 0.243 202 K C -0.140 176.454 176.600 -0.010 0.000 0.983 202 K CA -0.751 55.277 56.287 -0.432 0.000 0.890 202 K CB 1.390 33.007 32.500 -1.472 0.000 1.090 202 K HN -0.027 nan 8.250 nan 0.000 0.445 203 K N 1.857 122.405 120.400 0.246 0.000 2.206 203 K HA 0.236 4.555 4.320 -0.002 0.000 0.264 203 K C -0.902 176.164 176.600 0.776 0.000 0.967 203 K CA -0.772 55.782 56.287 0.445 0.000 0.844 203 K CB 0.867 33.460 32.500 0.155 0.000 1.099 203 K HN 0.350 nan 8.250 nan 0.000 0.441 204 L N 4.401 126.069 121.223 0.742 0.000 2.453 204 L HA 0.127 4.466 4.340 -0.002 0.000 0.272 204 L C -0.260 176.892 176.870 0.469 0.000 1.182 204 L CA 0.318 55.504 54.840 0.575 0.000 0.858 204 L CB 0.137 42.493 42.059 0.495 0.000 1.120 204 L HN 0.701 nan 8.230 nan 0.000 0.474 205 H N 3.539 122.670 119.070 0.102 0.000 3.001 205 H HA 0.027 4.582 4.556 -0.002 0.000 0.334 205 H C 1.309 176.672 175.328 0.058 0.000 1.034 205 H CA 1.086 57.017 56.048 -0.196 0.000 1.420 205 H CB 0.690 29.927 29.762 -0.875 0.000 1.405 205 H HN 0.688 nan 8.280 nan 0.000 0.593 206 R N 3.784 124.236 120.500 -0.080 0.000 2.117 206 R HA -0.204 4.135 4.340 -0.002 0.000 0.243 206 R C 1.294 177.640 176.300 0.076 0.000 1.143 206 R CA 1.942 58.059 56.100 0.027 0.000 0.968 206 R CB -0.211 30.091 30.300 0.003 0.000 0.863 206 R HN 0.552 nan 8.270 nan 0.000 0.444 207 K N 0.483 121.061 120.400 0.297 0.000 2.097 207 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 207 K C 2.282 178.957 176.600 0.124 0.000 1.050 207 K CA 1.637 58.034 56.287 0.183 0.000 0.938 207 K CB -0.135 32.437 32.500 0.120 0.000 0.718 207 K HN 0.252 nan 8.250 nan 0.000 0.442 208 C N 0.612 119.976 119.300 0.108 0.000 2.453 208 C HA -0.024 4.435 4.460 -0.002 0.000 0.277 208 C C 2.934 177.952 174.990 0.047 0.000 1.262 208 C CA 0.727 59.779 59.018 0.056 0.000 1.718 208 C CB -0.847 26.966 27.740 0.123 0.000 2.031 208 C HN 0.533 nan 8.230 nan 0.000 0.480 209 A N -0.286 122.574 122.820 0.066 0.000 1.908 209 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 209 A C 2.013 179.528 177.584 -0.115 0.000 1.181 209 A CA 2.008 54.033 52.037 -0.020 0.000 0.627 209 A CB -1.080 17.811 19.000 -0.181 0.000 0.818 209 A HN 0.694 nan 8.150 nan 0.000 0.445 210 Y N 0.298 120.476 120.300 -0.203 0.000 2.128 210 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 210 Y C 2.566 178.360 175.900 -0.177 0.000 1.154 210 Y CA 2.339 60.314 58.100 -0.208 0.000 1.149 210 Y CB -0.240 38.125 38.460 -0.158 0.000 0.976 210 Y HN 0.300 nan 8.280 nan 0.000 0.505 211 Q N 0.485 120.201 119.800 -0.140 0.000 2.096 211 Q HA -0.197 4.142 4.340 -0.002 0.000 0.204 211 Q C 2.493 178.317 176.000 -0.294 0.000 0.982 211 Q CA 2.130 57.791 55.803 -0.236 0.000 0.850 211 Q CB -0.538 28.125 28.738 -0.124 0.000 0.901 211 Q HN 0.648 nan 8.270 nan 0.000 0.422 212 I N 0.465 120.904 120.570 -0.219 0.000 2.163 212 I HA -0.308 3.861 4.170 -0.002 0.000 0.243 212 I C 2.318 178.273 176.117 -0.269 0.000 1.085 212 I CA 0.977 62.165 61.300 -0.186 0.000 1.347 212 I CB -0.311 37.666 38.000 -0.038 0.000 1.044 212 I HN 0.144 nan 8.210 nan 0.000 0.408 213 L N 0.180 121.199 121.223 -0.340 0.000 2.017 213 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 213 L C 2.719 179.315 176.870 -0.457 0.000 1.073 213 L CA 1.442 56.018 54.840 -0.440 0.000 0.745 213 L CB -0.833 40.911 42.059 -0.525 0.000 0.894 213 L HN 0.249 nan 8.230 nan 0.000 0.432 214 V N -2.926 116.659 119.914 -0.548 0.000 2.407 214 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 214 V C 2.191 178.081 176.094 -0.341 0.000 1.055 214 V CA 1.417 63.435 62.300 -0.470 0.000 1.049 214 V CB -0.874 30.596 31.823 -0.590 0.000 0.662 214 V HN 0.480 nan 8.190 nan 0.000 0.455 215 Q N -0.011 119.595 119.800 -0.322 0.000 2.079 215 Q HA -0.090 4.249 4.340 -0.002 0.000 0.200 215 Q C 2.495 178.346 176.000 -0.248 0.000 0.974 215 Q CA 1.908 57.559 55.803 -0.253 0.000 0.840 215 Q CB -0.323 28.278 28.738 -0.228 0.000 0.898 215 Q HN 0.579 nan 8.270 nan 0.000 0.430 216 V N 1.194 120.929 119.914 -0.298 0.000 2.548 216 V HA -0.215 3.904 4.120 -0.002 0.000 0.249 216 V C 2.280 178.195 176.094 -0.299 0.000 1.055 216 V CA 1.505 63.616 62.300 -0.316 0.000 1.065 216 V CB -0.284 31.244 31.823 -0.491 0.000 0.681 216 V HN 0.281 nan 8.190 nan 0.000 0.462 217 K N 0.034 120.251 120.400 -0.305 0.000 2.063 217 K HA -0.283 4.036 4.320 -0.002 0.000 0.208 217 K C 2.081 178.508 176.600 -0.288 0.000 1.048 217 K CA 2.213 58.363 56.287 -0.229 0.000 0.928 217 K CB -0.111 32.281 32.500 -0.181 0.000 0.713 217 K HN 0.606 nan 8.250 nan 0.000 0.442 218 E N 0.312 120.352 120.200 -0.267 0.000 2.077 218 E HA -0.145 4.203 4.350 -0.002 0.000 0.193 218 E C 1.781 178.237 176.600 -0.239 0.000 0.989 218 E CA 1.483 57.724 56.400 -0.265 0.000 0.800 218 E CB -0.091 29.483 29.700 -0.208 0.000 0.746 218 E HN 0.123 nan 8.360 nan 0.000 0.452 219 V N 0.833 120.637 119.914 -0.184 0.000 2.295 219 V HA -0.257 3.862 4.120 -0.002 0.000 0.246 219 V C 2.490 178.520 176.094 -0.107 0.000 1.049 219 V CA 1.868 64.094 62.300 -0.124 0.000 1.024 219 V CB -0.518 31.255 31.823 -0.083 0.000 0.648 219 V HN 0.342 nan 8.190 nan 0.000 0.447 220 L N 0.812 121.975 121.223 -0.101 0.000 2.093 220 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 220 L C 2.674 179.504 176.870 -0.068 0.000 1.085 220 L CA 1.706 56.548 54.840 0.002 0.000 0.755 220 L CB -0.743 41.382 42.059 0.109 0.000 0.904 220 L HN 0.558 nan 8.230 nan 0.000 0.435 221 S N -0.833 114.614 115.700 -0.421 0.000 2.469 221 S HA -0.115 4.354 4.470 -0.002 0.000 0.238 221 S C 1.749 176.007 174.600 -0.571 0.000 0.998 221 S CA 0.689 58.262 58.200 -1.046 0.000 0.957 221 S CB -0.161 62.052 63.200 -1.645 0.000 0.764 221 S HN 0.270 nan 8.310 nan 0.000 0.514 222 K N 0.852 121.083 120.400 -0.282 0.000 2.393 222 K HA 0.388 4.707 4.320 -0.002 0.000 0.193 222 K C 0.441 177.015 176.600 -0.043 0.000 1.026 222 K CA -0.038 56.158 56.287 -0.151 0.000 1.064 222 K CB -0.277 32.150 32.500 -0.122 0.000 0.833 222 K HN 0.477 nan 8.250 nan 0.000 0.521 223 L N 0.961 122.188 121.223 0.006 0.000 2.418 223 L HA 0.178 4.517 4.340 -0.002 0.000 0.265 223 L C 0.977 177.912 176.870 0.108 0.000 1.143 223 L CA -0.474 54.409 54.840 0.071 0.000 0.809 223 L CB 0.984 43.108 42.059 0.109 0.000 1.124 223 L HN -0.090 nan 8.230 nan 0.000 0.456 224 S N 0.262 116.017 115.700 0.093 0.000 2.579 224 S HA 0.027 4.496 4.470 -0.002 0.000 0.275 224 S C 1.215 175.888 174.600 0.122 0.000 1.345 224 S CA -0.388 57.871 58.200 0.098 0.000 1.031 224 S CB 1.028 64.269 63.200 0.069 0.000 0.892 224 S HN 0.690 nan 8.310 nan 0.000 0.529 225 T N 2.919 117.545 114.554 0.121 0.000 2.881 225 T HA -0.053 4.296 4.350 -0.002 0.000 0.270 225 T C 0.402 175.164 174.700 0.103 0.000 1.068 225 T CA 0.922 63.094 62.100 0.121 0.000 1.131 225 T CB -0.278 68.653 68.868 0.105 0.000 0.871 225 T HN 0.433 nan 8.240 nan 0.000 0.479 226 L N 2.339 123.613 121.223 0.085 0.000 2.276 226 L HA 0.487 4.826 4.340 -0.002 0.000 0.286 226 L C -0.705 176.196 176.870 0.052 0.000 1.024 226 L CA -0.660 54.221 54.840 0.069 0.000 0.826 226 L CB 1.007 43.103 42.059 0.061 0.000 1.211 226 L HN -0.182 nan 8.230 nan 0.000 0.422 227 V N 5.072 125.011 119.914 0.042 0.000 2.530 227 V HA 0.292 4.411 4.120 -0.002 0.000 0.282 227 V C 0.103 176.181 176.094 -0.027 0.000 1.048 227 V CA -0.379 61.930 62.300 0.014 0.000 0.997 227 V CB 1.039 32.864 31.823 0.003 0.000 0.987 227 V HN 0.735 nan 8.190 nan 0.000 0.477 228 E N 2.885 123.069 120.200 -0.027 0.000 2.155 228 E HA 0.499 4.848 4.350 -0.002 0.000 0.264 228 E C -0.870 175.696 176.600 -0.056 0.000 0.886 228 E CA -0.456 55.921 56.400 -0.038 0.000 0.752 228 E CB 1.882 31.573 29.700 -0.016 0.000 1.133 228 E HN 0.648 nan 8.360 nan 0.000 0.414 229 T N 1.974 116.479 114.554 -0.082 0.000 2.841 229 T HA 0.380 4.729 4.350 -0.002 0.000 0.283 229 T C -0.355 174.312 174.700 -0.055 0.000 1.000 229 T CA -0.616 61.431 62.100 -0.088 0.000 0.977 229 T CB 1.635 70.403 68.868 -0.166 0.000 0.979 229 T HN 0.214 nan 8.240 nan 0.000 0.446 230 T N 3.557 118.092 114.554 -0.033 0.000 2.797 230 T HA 0.532 4.881 4.350 -0.002 0.000 0.279 230 T C -0.800 173.895 174.700 -0.008 0.000 0.991 230 T CA -0.599 61.489 62.100 -0.019 0.000 0.979 230 T CB 0.861 69.724 68.868 -0.009 0.000 0.943 230 T HN 0.165 nan 8.240 nan 0.000 0.444 231 L N 3.964 125.182 121.223 -0.008 0.000 2.280 231 L HA 0.458 4.796 4.340 -0.002 0.000 0.287 231 L C 0.282 177.153 176.870 0.002 0.000 1.023 231 L CA -0.476 54.365 54.840 0.001 0.000 0.819 231 L CB 0.866 42.919 42.059 -0.009 0.000 1.212 231 L HN 0.519 nan 8.230 nan 0.000 0.420 232 K N 1.879 122.284 120.400 0.009 0.000 2.187 232 K HA 0.040 4.358 4.320 -0.002 0.000 0.247 232 K C 1.107 177.706 176.600 -0.001 0.000 1.019 232 K CA 0.023 56.313 56.287 0.006 0.000 0.893 232 K CB 0.474 32.981 32.500 0.011 0.000 1.025 232 K HN 0.572 nan 8.250 nan 0.000 0.500 233 E N 0.315 120.514 120.200 -0.001 0.000 2.130 233 E HA -0.213 4.136 4.350 -0.002 0.000 0.196 233 E C 1.096 177.690 176.600 -0.009 0.000 0.998 233 E CA 1.908 58.306 56.400 -0.004 0.000 0.806 233 E CB 0.110 29.809 29.700 -0.002 0.000 0.738 233 E HN 0.739 nan 8.360 nan 0.000 0.459 234 T N -2.048 112.500 114.554 -0.010 0.000 3.107 234 T HA 0.147 4.496 4.350 -0.002 0.000 0.249 234 T C 0.403 175.087 174.700 -0.027 0.000 1.096 234 T CA -0.206 61.883 62.100 -0.018 0.000 1.012 234 T CB 0.148 69.007 68.868 -0.016 0.000 0.977 234 T HN 0.001 nan 8.240 nan 0.000 0.527 235 E N 1.689 121.876 120.200 -0.021 0.000 2.242 235 E HA 0.477 4.826 4.350 -0.002 0.000 0.275 235 E C -0.249 176.324 176.600 -0.045 0.000 1.002 235 E CA -0.831 55.553 56.400 -0.025 0.000 0.841 235 E CB 1.271 30.973 29.700 0.003 0.000 1.109 235 E HN 0.550 nan 8.360 nan 0.000 0.394 236 K N 1.694 122.050 120.400 -0.073 0.000 2.395 236 K HA 0.749 5.068 4.320 -0.002 0.000 0.245 236 K C -1.033 175.500 176.600 -0.111 0.000 1.017 236 K CA -0.838 55.380 56.287 -0.115 0.000 0.852 236 K CB 1.935 34.311 32.500 -0.207 0.000 1.311 236 K HN 0.486 nan 8.250 nan 0.000 0.452 237 I N 0.235 120.729 120.570 -0.126 0.000 2.827 237 I HA 0.273 4.441 4.170 -0.002 0.000 0.298 237 I C -1.529 174.503 176.117 -0.142 0.000 1.235 237 I CA -0.407 60.820 61.300 -0.121 0.000 1.021 237 I CB 2.888 40.862 38.000 -0.044 0.000 1.259 237 I HN 0.788 nan 8.210 nan 0.000 0.427 238 T N 5.469 119.878 114.554 -0.242 0.000 2.794 238 T HA 0.531 4.880 4.350 -0.002 0.000 0.280 238 T C -0.833 173.751 174.700 -0.193 0.000 0.987 238 T CA -0.393 61.579 62.100 -0.214 0.000 0.993 238 T CB 1.467 69.973 68.868 -0.603 0.000 0.939 238 T HN 0.248 nan 8.240 nan 0.000 0.449 239 V N 3.079 122.953 119.914 -0.068 0.000 2.384 239 V HA 0.403 4.522 4.120 -0.002 0.000 0.287 239 V C -0.008 176.058 176.094 -0.045 0.000 1.020 239 V CA -0.851 61.409 62.300 -0.065 0.000 0.850 239 V CB 1.021 32.845 31.823 0.001 0.000 0.987 239 V HN 1.021 nan 8.190 nan 0.000 0.436 240 C N 3.826 123.011 119.300 -0.191 0.000 2.435 240 C HA 0.858 5.317 4.460 -0.002 0.000 0.333 240 C C 1.267 176.256 174.990 -0.002 0.000 1.202 240 C CA -0.330 58.610 59.018 -0.129 0.000 1.830 240 C CB 1.081 28.523 27.740 -0.497 0.000 2.326 240 C HN 1.056 nan 8.230 nan 0.000 0.507 241 G N 1.045 109.893 108.800 0.080 0.000 2.582 241 G HA2 0.395 4.354 3.960 -0.002 0.000 0.232 241 G HA3 0.395 4.354 3.960 -0.002 0.000 0.232 241 G C -0.776 174.136 174.900 0.019 0.000 1.458 241 G CA -0.256 44.889 45.100 0.075 0.000 1.062 241 G HN 0.753 nan 8.290 nan 0.000 0.566 242 D N -0.419 119.915 120.400 -0.110 0.000 2.506 242 D HA 0.262 4.901 4.640 -0.002 0.000 0.234 242 D C 1.361 177.498 176.300 -0.272 0.000 1.143 242 D CA 0.958 54.804 54.000 -0.256 0.000 0.871 242 D CB 1.146 41.770 40.800 -0.293 0.000 1.190 242 D HN 0.395 nan 8.370 nan 0.000 0.459 243 T N -2.692 111.762 114.554 -0.166 0.000 2.964 243 T HA -0.018 4.330 4.350 -0.002 0.000 0.250 243 T C 0.501 175.237 174.700 0.061 0.000 0.982 243 T CA -0.247 61.853 62.100 -0.001 0.000 0.959 243 T CB -0.039 68.907 68.868 0.131 0.000 1.141 243 T HN 0.480 nan 8.240 nan 0.000 0.494 244 H N 1.954 121.029 119.070 0.008 0.000 2.626 244 H HA -0.164 4.391 4.556 -0.002 0.000 0.317 244 H C 1.555 176.923 175.328 0.068 0.000 1.140 244 H CA 1.097 57.153 56.048 0.014 0.000 1.134 244 H CB -1.849 27.972 29.762 0.097 0.000 1.486 244 H HN 0.974 nan 8.280 nan 0.000 0.417 245 G N 0.508 109.404 108.800 0.161 0.000 2.155 245 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.257 245 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.257 245 G C 0.423 175.512 174.900 0.314 0.000 0.983 245 G CA 0.541 45.764 45.100 0.205 0.000 0.676 245 G HN 0.598 nan 8.290 nan 0.000 0.528 246 Q N -0.429 119.534 119.800 0.271 0.000 3.027 246 Q HA 0.436 4.775 4.340 -0.002 0.000 0.260 246 Q C 1.200 177.344 176.000 0.240 0.000 1.379 246 Q CA -0.746 55.235 55.803 0.297 0.000 1.038 246 Q CB -0.064 28.818 28.738 0.240 0.000 1.578 246 Q HN 0.466 nan 8.270 nan 0.000 0.571 247 F N 0.599 120.609 119.950 0.099 0.000 2.161 247 F HA -0.254 4.271 4.527 -0.002 0.000 0.300 247 F C 0.874 176.520 175.800 -0.256 0.000 1.089 247 F CA 1.619 59.534 58.000 -0.141 0.000 1.282 247 F CB 0.156 38.969 39.000 -0.313 0.000 1.010 247 F HN 0.398 nan 8.300 nan 0.000 0.485 248 Y N 0.293 120.487 120.300 -0.177 0.000 2.373 248 Y HA -0.140 4.409 4.550 -0.002 0.000 0.293 248 Y C 2.327 178.138 175.900 -0.149 0.000 1.129 248 Y CA 1.245 59.217 58.100 -0.214 0.000 1.226 248 Y CB -0.735 37.686 38.460 -0.063 0.000 1.000 248 Y HN 0.062 nan 8.280 nan 0.000 0.549 249 D N -0.151 120.301 120.400 0.087 0.000 2.149 249 D HA -0.131 4.508 4.640 -0.002 0.000 0.201 249 D C 2.164 178.426 176.300 -0.064 0.000 0.972 249 D CA 0.769 54.837 54.000 0.113 0.000 0.835 249 D CB -0.332 40.621 40.800 0.254 0.000 0.966 249 D HN 0.265 nan 8.370 nan 0.000 0.476 250 L N 1.032 122.128 121.223 -0.211 0.000 2.042 250 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 250 L C 2.193 178.660 176.870 -0.672 0.000 1.076 250 L CA 1.400 55.978 54.840 -0.436 0.000 0.749 250 L CB -0.596 41.202 42.059 -0.435 0.000 0.893 250 L HN -0.015 nan 8.230 nan 0.000 0.432 251 L N -0.475 120.379 121.223 -0.615 0.000 2.083 251 L HA -0.221 4.118 4.340 -0.002 0.000 0.209 251 L C 2.358 179.093 176.870 -0.226 0.000 1.083 251 L CA 1.522 56.117 54.840 -0.408 0.000 0.752 251 L CB -0.828 40.976 42.059 -0.426 0.000 0.899 251 L HN 0.428 nan 8.230 nan 0.000 0.433 252 N N 0.852 119.434 118.700 -0.195 0.000 2.120 252 N HA -0.176 4.563 4.740 -0.002 0.000 0.188 252 N C 1.779 177.149 175.510 -0.233 0.000 1.024 252 N CA 1.290 54.267 53.050 -0.121 0.000 0.852 252 N CB -0.117 38.360 38.487 -0.017 0.000 1.003 252 N HN 0.229 nan 8.380 nan 0.000 0.424 253 I N -0.467 119.857 120.570 -0.411 0.000 2.163 253 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 253 I C 1.395 177.378 176.117 -0.223 0.000 1.085 253 I CA 0.927 61.928 61.300 -0.498 0.000 1.347 253 I CB -0.382 37.297 38.000 -0.535 0.000 1.044 253 I HN 0.084 nan 8.210 nan 0.000 0.408 254 F N 1.183 121.033 119.950 -0.167 0.000 2.234 254 F HA -0.141 4.385 4.527 -0.002 0.000 0.299 254 F C 2.486 178.235 175.800 -0.085 0.000 1.087 254 F CA 1.010 58.934 58.000 -0.126 0.000 1.340 254 F CB -0.984 37.926 39.000 -0.150 0.000 1.031 254 F HN 0.149 nan 8.300 nan 0.000 0.500 255 E N 0.088 120.341 120.200 0.088 0.000 2.072 255 E HA -0.118 4.231 4.350 -0.002 0.000 0.190 255 E C 2.295 178.914 176.600 0.032 0.000 0.982 255 E CA 0.818 57.250 56.400 0.053 0.000 0.803 255 E CB -0.275 29.447 29.700 0.036 0.000 0.755 255 E HN 0.336 nan 8.360 nan 0.000 0.453 256 L N 0.521 121.737 121.223 -0.012 0.000 2.109 256 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 256 L C 2.023 178.892 176.870 -0.003 0.000 1.086 256 L CA 0.909 55.746 54.840 -0.005 0.000 0.760 256 L CB -0.106 41.921 42.059 -0.054 0.000 0.910 256 L HN 0.103 nan 8.230 nan 0.000 0.437 257 N N -0.685 117.988 118.700 -0.046 0.000 2.197 257 N HA 0.198 4.937 4.740 -0.002 0.000 0.201 257 N C 0.134 175.667 175.510 0.038 0.000 1.148 257 N CA 0.692 53.713 53.050 -0.049 0.000 0.883 257 N CB 0.998 39.277 38.487 -0.347 0.000 1.012 257 N HN 0.246 nan 8.380 nan 0.000 0.507 258 G N 0.366 109.211 108.800 0.075 0.000 2.675 258 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.686 258 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.686 258 G C -0.796 174.137 174.900 0.055 0.000 1.215 258 G CA -0.581 44.551 45.100 0.052 0.000 0.777 258 G HN 0.181 nan 8.290 nan 0.000 0.638 259 L N 2.043 123.212 121.223 -0.090 0.000 2.483 259 L HA 0.232 4.571 4.340 -0.002 0.000 0.275 259 L C -1.365 175.305 176.870 -0.333 0.000 1.220 259 L CA -1.265 53.352 54.840 -0.372 0.000 0.833 259 L CB 0.361 42.263 42.059 -0.263 0.000 1.102 259 L HN 0.384 nan 8.230 nan 0.000 0.490 260 P HA 0.059 nan 4.420 nan 0.000 0.267 260 P C -0.799 176.189 177.300 -0.520 0.000 1.200 260 P CA 0.008 62.895 63.100 -0.355 0.000 0.772 260 P CB 0.938 32.242 31.700 -0.659 0.000 0.855 261 S N -0.311 115.022 115.700 -0.613 0.000 2.655 261 S HA 0.228 4.697 4.470 -0.002 0.000 0.266 261 S C 0.657 174.811 174.600 -0.744 0.000 1.149 261 S CA -0.788 56.782 58.200 -1.050 0.000 0.818 261 S CB 0.656 63.549 63.200 -0.513 0.000 1.130 261 S HN 0.340 nan 8.310 nan 0.000 0.476 262 E N 0.659 120.454 120.200 -0.675 0.000 2.267 262 E HA -0.078 4.271 4.350 -0.002 0.000 0.197 262 E C 1.166 177.412 176.600 -0.591 0.000 0.998 262 E CA 1.632 57.587 56.400 -0.741 0.000 0.830 262 E CB -0.295 29.102 29.700 -0.505 0.000 0.751 262 E HN 0.793 nan 8.360 nan 0.000 0.491 263 T N -2.822 111.525 114.554 -0.345 0.000 3.092 263 T HA 0.097 4.446 4.350 -0.002 0.000 0.258 263 T C 0.436 175.029 174.700 -0.177 0.000 1.031 263 T CA -0.402 61.569 62.100 -0.216 0.000 0.925 263 T CB 0.028 68.801 68.868 -0.158 0.000 1.036 263 T HN -0.062 nan 8.240 nan 0.000 0.544 264 N N 2.105 120.690 118.700 -0.192 0.000 2.733 264 N HA 0.282 5.021 4.740 -0.002 0.000 0.271 264 N C -3.227 172.230 175.510 -0.089 0.000 1.720 264 N CA -1.425 51.529 53.050 -0.161 0.000 0.803 264 N CB 1.501 39.908 38.487 -0.133 0.000 1.208 264 N HN 0.132 nan 8.380 nan 0.000 0.498 265 P HA 0.179 nan 4.420 nan 0.000 0.274 265 P C -1.295 176.004 177.300 -0.001 0.000 1.231 265 P CA 0.314 63.483 63.100 0.114 0.000 0.790 265 P CB 0.611 32.425 31.700 0.192 0.000 0.951 266 Y N 0.478 120.813 120.300 0.058 0.000 2.536 266 Y HA 0.565 5.114 4.550 -0.002 0.000 0.347 266 Y C 0.189 176.017 175.900 -0.119 0.000 1.000 266 Y CA -0.621 57.428 58.100 -0.086 0.000 1.051 266 Y CB 1.800 40.219 38.460 -0.068 0.000 1.259 266 Y HN 0.129 nan 8.280 nan 0.000 0.468 267 I N 3.274 123.837 120.570 -0.013 0.000 2.447 267 I HA 0.302 4.471 4.170 -0.002 0.000 0.287 267 I C -1.438 174.613 176.117 -0.110 0.000 1.023 267 I CA -0.541 60.774 61.300 0.025 0.000 1.083 267 I CB 1.215 39.237 38.000 0.037 0.000 1.245 267 I HN 0.371 nan 8.210 nan 0.000 0.434 268 F N 4.347 124.326 119.950 0.047 0.000 2.385 268 F HA 0.290 4.815 4.527 -0.002 0.000 0.360 268 F C 0.859 176.831 175.800 0.287 0.000 1.122 268 F CA -0.562 57.547 58.000 0.182 0.000 1.090 268 F CB 0.869 39.987 39.000 0.196 0.000 1.150 268 F HN 0.393 nan 8.300 nan 0.000 0.472 269 N N 3.033 121.906 118.700 0.290 0.000 3.209 269 N HA 0.370 5.109 4.740 -0.002 0.000 0.309 269 N C 0.218 175.795 175.510 0.111 0.000 1.384 269 N CA 0.621 53.783 53.050 0.185 0.000 1.173 269 N CB -0.262 38.302 38.487 0.128 0.000 1.460 269 N HN 0.874 nan 8.380 nan 0.000 0.534 270 G N 0.917 109.610 108.800 -0.179 0.000 2.796 270 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.571 270 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.571 270 G C -0.736 173.484 174.900 -1.134 0.000 1.370 270 G CA -0.375 44.172 45.100 -0.921 0.000 0.856 270 G HN 0.448 nan 8.290 nan 0.000 0.538 271 D N -1.381 118.257 120.400 -1.270 0.000 2.737 271 D HA -0.153 4.486 4.640 -0.002 0.000 0.238 271 D C 0.993 176.758 176.300 -0.892 0.000 1.157 271 D CA 1.624 55.042 54.000 -0.970 0.000 0.694 271 D CB -1.173 39.179 40.800 -0.748 0.000 1.021 271 D HN 0.612 nan 8.370 nan 0.000 0.420 272 F N -1.005 118.685 119.950 -0.433 0.000 2.416 272 F HA 0.083 4.609 4.527 -0.002 0.000 0.296 272 F C 1.774 177.381 175.800 -0.322 0.000 1.099 272 F CA 0.297 58.093 58.000 -0.340 0.000 1.427 272 F CB -0.232 38.565 39.000 -0.337 0.000 1.079 272 F HN 0.161 nan 8.300 nan 0.000 0.536 273 V N -3.828 115.939 119.914 -0.246 0.000 3.155 273 V HA 0.669 4.788 4.120 -0.002 0.000 0.313 273 V C -0.786 175.295 176.094 -0.021 0.000 1.162 273 V CA -1.270 60.902 62.300 -0.213 0.000 1.048 273 V CB 1.705 33.115 31.823 -0.689 0.000 1.092 273 V HN 0.068 nan 8.190 nan 0.000 0.447 274 D N 0.187 120.661 120.400 0.124 0.000 10.806 274 D HA -0.072 4.567 4.640 -0.002 0.000 0.351 274 D C 0.817 177.191 176.300 0.125 0.000 3.130 274 D CA 0.789 54.907 54.000 0.198 0.000 2.646 274 D CB -0.131 40.787 40.800 0.198 0.000 1.204 274 D HN 1.051 nan 8.370 nan 0.000 0.941 275 R N -1.718 118.828 120.500 0.077 0.000 1.196 275 R HA -0.185 4.154 4.340 -0.002 0.000 0.018 275 R C 1.113 177.398 176.300 -0.026 0.000 0.961 275 R CA 2.264 58.341 56.100 -0.039 0.000 1.985 275 R CB -2.145 28.011 30.300 -0.240 0.000 0.134 275 R HN 0.769 nan 8.270 nan 0.000 0.731 276 G N 0.104 108.925 108.800 0.035 0.000 2.503 276 G HA2 0.355 4.314 3.960 -0.002 0.000 0.257 276 G HA3 0.355 4.314 3.960 -0.002 0.000 0.257 276 G C 0.329 175.232 174.900 0.005 0.000 1.214 276 G CA 0.313 45.431 45.100 0.030 0.000 0.839 276 G HN 0.265 nan 8.290 nan 0.000 0.559 277 S N 0.081 115.667 115.700 -0.189 0.000 2.582 277 S HA 0.209 4.678 4.470 -0.002 0.000 0.234 277 S C -0.250 174.040 174.600 -0.517 0.000 0.961 277 S CA -0.253 57.786 58.200 -0.268 0.000 0.953 277 S CB -0.111 62.853 63.200 -0.395 0.000 0.800 277 S HN 0.494 nan 8.310 nan 0.000 0.471 278 F N 0.421 120.445 119.950 0.124 0.000 2.879 278 F HA 0.392 4.918 4.527 -0.002 0.000 0.354 278 F C 1.484 177.297 175.800 0.022 0.000 1.291 278 F CA -0.478 57.556 58.000 0.057 0.000 1.238 278 F CB -0.067 38.998 39.000 0.108 0.000 1.005 278 F HN -0.036 nan 8.300 nan 0.000 0.508 279 S N -0.118 115.674 115.700 0.152 0.000 2.383 279 S HA -0.112 4.357 4.470 -0.002 0.000 0.227 279 S C 2.271 176.945 174.600 0.123 0.000 1.026 279 S CA 1.034 59.319 58.200 0.143 0.000 0.981 279 S CB -0.078 63.263 63.200 0.235 0.000 0.818 279 S HN 0.319 nan 8.310 nan 0.000 0.472 280 V N 1.692 121.680 119.914 0.123 0.000 2.343 280 V HA -0.164 3.954 4.120 -0.002 0.000 0.247 280 V C 2.297 178.342 176.094 -0.080 0.000 1.051 280 V CA 1.754 64.116 62.300 0.103 0.000 1.036 280 V CB -0.660 31.195 31.823 0.054 0.000 0.654 280 V HN 0.371 nan 8.190 nan 0.000 0.451 281 E N -0.134 119.848 120.200 -0.363 0.000 2.072 281 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 281 E C 2.155 178.618 176.600 -0.228 0.000 0.985 281 E CA 1.142 57.013 56.400 -0.883 0.000 0.801 281 E CB -0.529 28.300 29.700 -1.450 0.000 0.750 281 E HN 0.388 nan 8.360 nan 0.000 0.452 282 V N 0.772 120.705 119.914 0.031 0.000 2.255 282 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 282 V C 2.187 178.278 176.094 -0.005 0.000 1.051 282 V CA 1.681 64.070 62.300 0.148 0.000 1.018 282 V CB -0.363 31.525 31.823 0.109 0.000 0.641 282 V HN 0.239 nan 8.190 nan 0.000 0.445 283 I N -0.791 119.731 120.570 -0.081 0.000 2.353 283 I HA -0.124 4.045 4.170 -0.002 0.000 0.248 283 I C 2.009 177.994 176.117 -0.220 0.000 1.119 283 I CA 1.502 62.631 61.300 -0.285 0.000 1.417 283 I CB -0.215 37.620 38.000 -0.277 0.000 1.078 283 I HN 0.158 nan 8.210 nan 0.000 0.421 284 L N -0.596 120.702 121.223 0.126 0.000 2.217 284 L HA -0.154 4.185 4.340 -0.002 0.000 0.211 284 L C 2.296 179.325 176.870 0.265 0.000 1.107 284 L CA 1.321 56.345 54.840 0.306 0.000 0.783 284 L CB -0.902 41.438 42.059 0.469 0.000 0.919 284 L HN 0.189 nan 8.230 nan 0.000 0.442 285 T N 0.267 114.982 114.554 0.269 0.000 2.737 285 T HA -0.132 4.217 4.350 -0.002 0.000 0.265 285 T C 1.967 176.769 174.700 0.170 0.000 1.038 285 T CA 1.156 63.405 62.100 0.249 0.000 1.144 285 T CB -0.176 68.965 68.868 0.456 0.000 0.866 285 T HN 0.187 nan 8.240 nan 0.000 0.434 286 L N -0.201 121.073 121.223 0.085 0.000 2.046 286 L HA -0.045 4.294 4.340 -0.002 0.000 0.208 286 L C 2.418 179.430 176.870 0.236 0.000 1.077 286 L CA 1.185 56.084 54.840 0.097 0.000 0.747 286 L CB -0.601 41.298 42.059 -0.267 0.000 0.896 286 L HN 0.188 nan 8.230 nan 0.000 0.432 287 F N 0.621 120.625 119.950 0.089 0.000 2.171 287 F HA -0.087 4.439 4.527 -0.002 0.000 0.300 287 F C 2.510 178.311 175.800 0.001 0.000 1.090 287 F CA 0.961 59.007 58.000 0.077 0.000 1.293 287 F CB -1.627 37.432 39.000 0.097 0.000 1.013 287 F HN 0.019 nan 8.300 nan 0.000 0.486 288 G N -0.677 108.216 108.800 0.154 0.000 2.446 288 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.217 288 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.217 288 G C 1.617 176.378 174.900 -0.232 0.000 1.168 288 G CA 0.604 45.669 45.100 -0.058 0.000 0.771 288 G HN 0.251 nan 8.290 nan 0.000 0.551 289 F N 0.866 120.656 119.950 -0.266 0.000 2.293 289 F HA 0.118 4.643 4.527 -0.002 0.000 0.300 289 F C 2.545 178.101 175.800 -0.406 0.000 1.086 289 F CA 0.971 58.625 58.000 -0.578 0.000 1.375 289 F CB -0.015 38.188 39.000 -1.329 0.000 1.045 289 F HN -0.008 nan 8.300 nan 0.000 0.516 290 K N 0.826 121.274 120.400 0.080 0.000 2.057 290 K HA -0.089 4.230 4.320 -0.002 0.000 0.206 290 K C 2.070 178.728 176.600 0.097 0.000 1.050 290 K CA 1.253 57.711 56.287 0.285 0.000 0.935 290 K CB -0.712 32.008 32.500 0.367 0.000 0.715 290 K HN 0.285 nan 8.250 nan 0.000 0.439 291 L N 0.404 121.624 121.223 -0.005 0.000 2.093 291 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 291 L C 2.407 179.192 176.870 -0.143 0.000 1.085 291 L CA 0.420 55.210 54.840 -0.083 0.000 0.755 291 L CB -0.379 41.602 42.059 -0.130 0.000 0.904 291 L HN 0.104 nan 8.230 nan 0.000 0.435 292 L N -0.907 120.176 121.223 -0.234 0.000 2.072 292 L HA -0.119 4.220 4.340 -0.002 0.000 0.205 292 L C 0.221 176.759 176.870 -0.553 0.000 1.079 292 L CA 1.732 56.287 54.840 -0.475 0.000 0.752 292 L CB -0.165 41.478 42.059 -0.692 0.000 0.906 292 L HN 0.119 nan 8.230 nan 0.000 0.436 293 Y N -0.135 120.209 120.300 0.074 0.000 2.658 293 Y HA 0.382 4.931 4.550 -0.002 0.000 0.362 293 Y C -1.728 174.259 175.900 0.146 0.000 1.017 293 Y CA -2.685 55.493 58.100 0.131 0.000 1.134 293 Y CB -0.045 38.516 38.460 0.167 0.000 1.144 293 Y HN 0.100 nan 8.280 nan 0.000 0.655 294 P HA -0.097 nan 4.420 nan 0.000 0.223 294 P C 0.364 177.706 177.300 0.071 0.000 1.151 294 P CA 1.423 64.594 63.100 0.118 0.000 0.787 294 P CB 0.616 32.352 31.700 0.061 0.000 0.788 295 D N -1.616 118.836 120.400 0.087 0.000 2.350 295 D HA -0.012 4.627 4.640 -0.002 0.000 0.213 295 D C 0.692 176.780 176.300 -0.354 0.000 1.031 295 D CA 0.735 54.687 54.000 -0.079 0.000 0.861 295 D CB -0.243 40.495 40.800 -0.104 0.000 0.926 295 D HN 0.411 nan 8.370 nan 0.000 0.520 296 H N -1.661 117.419 119.070 0.017 0.000 3.230 296 H HA 0.262 4.817 4.556 -0.002 0.000 0.259 296 H C -0.975 174.351 175.328 -0.003 0.000 1.195 296 H CA -0.297 55.764 56.048 0.022 0.000 1.112 296 H CB 0.583 30.388 29.762 0.072 0.000 1.638 296 H HN -0.102 nan 8.280 nan 0.000 0.624 297 F N 1.512 121.305 119.950 -0.261 0.000 2.612 297 F HA 0.384 4.910 4.527 -0.002 0.000 0.332 297 F C -1.101 174.566 175.800 -0.222 0.000 1.167 297 F CA -0.681 57.289 58.000 -0.049 0.000 0.970 297 F CB 0.775 39.886 39.000 0.185 0.000 1.234 297 F HN 0.063 nan 8.300 nan 0.000 0.453 298 H N 5.529 124.565 119.070 -0.056 0.000 2.495 298 H HA 0.692 5.247 4.556 -0.002 0.000 0.348 298 H C -1.057 174.304 175.328 0.053 0.000 1.113 298 H CA -0.783 55.296 56.048 0.053 0.000 1.195 298 H CB 1.987 31.781 29.762 0.054 0.000 1.521 298 H HN 0.476 nan 8.280 nan 0.000 0.509 299 L N 4.157 125.550 121.223 0.283 0.000 2.356 299 L HA 0.457 4.796 4.340 -0.002 0.000 0.277 299 L C -0.938 176.160 176.870 0.380 0.000 0.996 299 L CA -0.555 54.486 54.840 0.336 0.000 0.822 299 L CB 1.508 43.727 42.059 0.267 0.000 1.256 299 L HN 0.356 nan 8.230 nan 0.000 0.413 300 L N 2.669 124.137 121.223 0.407 0.000 2.334 300 L HA 0.579 4.918 4.340 -0.002 0.000 0.273 300 L C 0.132 177.106 176.870 0.174 0.000 1.013 300 L CA -0.749 54.243 54.840 0.253 0.000 0.816 300 L CB 2.111 44.267 42.059 0.162 0.000 1.278 300 L HN 0.573 nan 8.230 nan 0.000 0.431 301 R N 0.353 120.899 120.500 0.076 0.000 2.543 301 R HA 0.424 4.763 4.340 -0.002 0.000 0.277 301 R C 0.017 176.134 176.300 -0.304 0.000 1.074 301 R CA 0.114 56.160 56.100 -0.089 0.000 1.076 301 R CB 0.954 31.241 30.300 -0.020 0.000 0.993 301 R HN 0.852 nan 8.270 nan 0.000 0.459 302 G N 1.093 109.527 108.800 -0.610 0.000 2.667 302 G HA2 0.040 3.999 3.960 -0.002 0.000 0.310 302 G HA3 0.040 3.999 3.960 -0.002 0.000 0.310 302 G C 0.356 174.849 174.900 -0.679 0.000 1.259 302 G CA -0.669 43.853 45.100 -0.965 0.000 1.019 302 G HN 0.805 nan 8.290 nan 0.000 0.496 303 N N -0.912 117.330 118.700 -0.764 0.000 2.381 303 N HA -0.144 4.595 4.740 -0.002 0.000 0.182 303 N C 1.059 176.292 175.510 -0.462 0.000 1.025 303 N CA 1.099 53.733 53.050 -0.694 0.000 0.888 303 N CB -0.301 37.301 38.487 -1.475 0.000 0.965 303 N HN 0.591 nan 8.380 nan 0.000 0.438 304 H N 0.089 118.926 119.070 -0.388 0.000 2.551 304 H HA 0.140 4.695 4.556 -0.002 0.000 0.266 304 H C 0.060 175.254 175.328 -0.224 0.000 0.977 304 H CA 0.342 56.273 56.048 -0.194 0.000 1.163 304 H CB 0.430 30.109 29.762 -0.139 0.000 1.381 304 H HN 0.299 nan 8.280 nan 0.000 0.581 305 E N 1.429 121.439 120.200 -0.317 0.000 2.392 305 E HA 0.060 4.409 4.350 -0.002 0.000 0.307 305 E C -0.081 176.530 176.600 0.018 0.000 1.505 305 E CA -0.205 55.924 56.400 -0.452 0.000 1.716 305 E CB 0.098 29.327 29.700 -0.785 0.000 1.450 305 E HN 0.348 nan 8.360 nan 0.000 0.484 306 T N -3.473 111.197 114.554 0.193 0.000 2.894 306 T HA 0.244 4.593 4.350 -0.002 0.000 0.309 306 T C 0.227 175.139 174.700 0.353 0.000 1.208 306 T CA -0.969 61.286 62.100 0.259 0.000 1.016 306 T CB 1.609 70.588 68.868 0.184 0.000 1.192 306 T HN -0.196 nan 8.240 nan 0.000 0.491 307 D N 1.461 122.059 120.400 0.330 0.000 2.123 307 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 307 D C 1.938 178.422 176.300 0.306 0.000 0.976 307 D CA 1.506 55.736 54.000 0.383 0.000 0.831 307 D CB -0.267 40.721 40.800 0.312 0.000 0.974 307 D HN 0.741 nan 8.370 nan 0.000 0.469 308 N N 0.817 119.659 118.700 0.236 0.000 2.244 308 N HA -0.144 4.595 4.740 -0.002 0.000 0.183 308 N C 1.550 177.191 175.510 0.219 0.000 1.016 308 N CA 0.914 54.079 53.050 0.191 0.000 0.866 308 N CB -0.512 38.067 38.487 0.153 0.000 0.980 308 N HN 0.108 nan 8.380 nan 0.000 0.430 309 M N 1.009 120.776 119.600 0.278 0.000 2.156 309 M HA 0.015 4.494 4.480 -0.002 0.000 0.264 309 M C 1.475 178.036 176.300 0.434 0.000 1.067 309 M CA 1.011 56.530 55.300 0.365 0.000 1.131 309 M CB -1.390 31.309 32.600 0.167 0.000 1.368 309 M HN 0.308 nan 8.290 nan 0.000 0.416 310 N N -0.011 118.939 118.700 0.416 0.000 2.223 310 N HA -0.180 4.559 4.740 -0.002 0.000 0.185 310 N C 1.707 177.350 175.510 0.222 0.000 1.016 310 N CA 0.815 54.135 53.050 0.448 0.000 0.863 310 N CB -0.081 38.800 38.487 0.656 0.000 0.983 310 N HN 0.502 nan 8.380 nan 0.000 0.429 311 Q N 0.270 120.154 119.800 0.141 0.000 2.167 311 Q HA -0.036 4.303 4.340 -0.002 0.000 0.202 311 Q C 1.672 177.652 176.000 -0.033 0.000 0.970 311 Q CA 0.926 56.734 55.803 0.008 0.000 0.855 311 Q CB 0.180 28.934 28.738 0.027 0.000 0.911 311 Q HN 0.495 nan 8.270 nan 0.000 0.438 312 I N -1.950 118.582 120.570 -0.063 0.000 2.927 312 I HA -0.096 4.073 4.170 -0.002 0.000 0.268 312 I C 0.649 176.566 176.117 -0.332 0.000 1.153 312 I CA 0.500 61.618 61.300 -0.304 0.000 1.459 312 I CB 0.402 38.022 38.000 -0.632 0.000 1.149 312 I HN 0.102 nan 8.210 nan 0.000 0.443 313 Y N 0.465 120.871 120.300 0.177 0.000 2.555 313 Y HA 0.419 4.968 4.550 -0.002 0.000 0.259 313 Y C 1.465 177.465 175.900 0.166 0.000 1.179 313 Y CA 0.159 58.370 58.100 0.186 0.000 1.230 313 Y CB 0.735 39.376 38.460 0.302 0.000 1.146 313 Y HN 0.199 nan 8.280 nan 0.000 0.526 314 G N -0.911 108.036 108.800 0.244 0.000 2.481 314 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.200 314 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.200 314 G C 0.965 175.991 174.900 0.210 0.000 1.012 314 G CA 0.157 45.381 45.100 0.207 0.000 0.676 314 G HN 0.247 nan 8.290 nan 0.000 0.488 315 F N 2.050 122.068 119.950 0.113 0.000 2.146 315 F HA 0.200 4.726 4.527 -0.002 0.000 0.298 315 F C 2.288 178.082 175.800 -0.010 0.000 1.096 315 F CA 2.325 60.370 58.000 0.076 0.000 1.275 315 F CB -0.089 39.020 39.000 0.183 0.000 1.008 315 F HN 0.358 nan 8.300 nan 0.000 0.480 316 E N -0.237 119.852 120.200 -0.186 0.000 2.051 316 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 316 E C 2.485 178.837 176.600 -0.412 0.000 0.991 316 E CA 1.251 57.274 56.400 -0.628 0.000 0.799 316 E CB -0.770 28.505 29.700 -0.708 0.000 0.748 316 E HN 0.486 nan 8.360 nan 0.000 0.449 317 G N 0.885 109.561 108.800 -0.207 0.000 2.440 317 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.218 317 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.218 317 G C 1.434 176.232 174.900 -0.170 0.000 1.154 317 G CA 0.956 45.990 45.100 -0.110 0.000 0.767 317 G HN 0.399 nan 8.290 nan 0.000 0.552 318 E N -0.130 119.906 120.200 -0.274 0.000 2.051 318 E HA -0.103 4.246 4.350 -0.002 0.000 0.192 318 E C 2.669 178.958 176.600 -0.518 0.000 0.991 318 E CA 1.131 57.142 56.400 -0.649 0.000 0.799 318 E CB -0.065 29.315 29.700 -0.533 0.000 0.748 318 E HN 0.260 nan 8.360 nan 0.000 0.449 319 V N 1.321 120.954 119.914 -0.469 0.000 2.343 319 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 319 V C 2.244 178.288 176.094 -0.084 0.000 1.051 319 V CA 1.930 64.080 62.300 -0.250 0.000 1.036 319 V CB -0.424 31.224 31.823 -0.292 0.000 0.654 319 V HN 0.220 nan 8.190 nan 0.000 0.451 320 K N 0.267 120.584 120.400 -0.139 0.000 2.097 320 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 320 K C 2.291 178.848 176.600 -0.072 0.000 1.049 320 K CA 1.462 57.709 56.287 -0.068 0.000 0.933 320 K CB -0.370 32.077 32.500 -0.088 0.000 0.717 320 K HN 0.489 nan 8.250 nan 0.000 0.442 321 A N 1.563 124.303 122.820 -0.133 0.000 1.897 321 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 321 A C 1.819 179.308 177.584 -0.159 0.000 1.181 321 A CA 1.401 53.372 52.037 -0.110 0.000 0.620 321 A CB -0.124 18.828 19.000 -0.081 0.000 0.821 321 A HN 0.158 nan 8.150 nan 0.000 0.443 322 K N -2.450 117.790 120.400 -0.266 0.000 2.166 322 K HA 0.121 4.439 4.320 -0.002 0.000 0.201 322 K C 0.759 177.033 176.600 -0.545 0.000 1.052 322 K CA 0.932 56.971 56.287 -0.415 0.000 0.969 322 K CB -0.038 32.155 32.500 -0.513 0.000 0.761 322 K HN 0.577 nan 8.250 nan 0.000 0.459 323 Y N 0.013 120.297 120.300 -0.026 0.000 2.518 323 Y HA 0.181 4.730 4.550 -0.002 0.000 0.150 323 Y C 0.810 176.710 175.900 -0.000 0.000 1.318 323 Y CA -0.431 57.672 58.100 0.005 0.000 1.605 323 Y CB 0.048 38.543 38.460 0.059 0.000 1.099 323 Y HN -0.141 nan 8.280 nan 0.000 0.380 324 T N -2.548 112.145 114.554 0.232 0.000 2.841 324 T HA 0.628 4.977 4.350 -0.002 0.000 0.296 324 T C 0.613 175.391 174.700 0.131 0.000 1.166 324 T CA -0.346 61.829 62.100 0.124 0.000 1.007 324 T CB 1.456 70.381 68.868 0.094 0.000 1.253 324 T HN 0.508 nan 8.240 nan 0.000 0.511 325 A N 0.133 123.011 122.820 0.097 0.000 1.978 325 A HA -0.106 4.213 4.320 -0.002 0.000 0.220 325 A C 2.229 179.910 177.584 0.161 0.000 1.170 325 A CA 1.838 53.952 52.037 0.128 0.000 0.636 325 A CB -1.110 17.940 19.000 0.084 0.000 0.810 325 A HN 0.879 nan 8.150 nan 0.000 0.448 326 Q N -1.789 118.075 119.800 0.106 0.000 2.084 326 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 326 Q C 2.115 178.161 176.000 0.077 0.000 0.978 326 Q CA 1.668 57.518 55.803 0.078 0.000 0.844 326 Q CB -0.288 28.475 28.738 0.041 0.000 0.898 326 Q HN 0.677 nan 8.270 nan 0.000 0.426 327 M N -0.240 119.416 119.600 0.094 0.000 2.159 327 M HA -0.205 4.274 4.480 -0.002 0.000 0.263 327 M C 1.870 178.273 176.300 0.172 0.000 1.063 327 M CA 1.487 56.827 55.300 0.067 0.000 1.110 327 M CB -0.341 32.300 32.600 0.069 0.000 1.374 327 M HN 0.241 nan 8.290 nan 0.000 0.411 328 Y N 0.874 121.259 120.300 0.142 0.000 2.181 328 Y HA -0.214 4.335 4.550 -0.002 0.000 0.288 328 Y C 1.872 177.857 175.900 0.142 0.000 1.146 328 Y CA 2.354 60.547 58.100 0.155 0.000 1.164 328 Y CB -0.456 38.021 38.460 0.030 0.000 0.982 328 Y HN 0.406 nan 8.280 nan 0.000 0.515 329 E N -0.309 119.864 120.200 -0.044 0.000 2.118 329 E HA -0.250 4.099 4.350 -0.002 0.000 0.195 329 E C 2.030 178.535 176.600 -0.159 0.000 0.992 329 E CA 1.359 57.690 56.400 -0.116 0.000 0.804 329 E CB -0.391 29.323 29.700 0.022 0.000 0.741 329 E HN 0.413 nan 8.360 nan 0.000 0.458 330 L N 0.191 121.340 121.223 -0.123 0.000 2.027 330 L HA -0.129 4.210 4.340 -0.002 0.000 0.206 330 L C 1.928 178.649 176.870 -0.249 0.000 1.074 330 L CA 1.596 56.333 54.840 -0.171 0.000 0.745 330 L CB -0.573 41.371 42.059 -0.192 0.000 0.898 330 L HN 0.004 nan 8.230 nan 0.000 0.433 331 F N -0.415 119.369 119.950 -0.277 0.000 2.091 331 F HA -0.271 4.255 4.527 -0.002 0.000 0.299 331 F C 3.025 178.411 175.800 -0.689 0.000 1.103 331 F CA 1.929 59.671 58.000 -0.429 0.000 1.228 331 F CB -1.196 37.620 39.000 -0.308 0.000 0.984 331 F HN 0.240 nan 8.300 nan 0.000 0.477 332 S N -0.301 115.153 115.700 -0.409 0.000 2.370 332 S HA -0.224 4.245 4.470 -0.002 0.000 0.226 332 S C 1.967 176.521 174.600 -0.076 0.000 1.033 332 S CA 1.783 59.825 58.200 -0.264 0.000 1.011 332 S CB -0.356 62.667 63.200 -0.295 0.000 0.852 332 S HN 0.510 nan 8.310 nan 0.000 0.457 333 E N 0.033 120.184 120.200 -0.082 0.000 2.110 333 E HA -0.084 4.265 4.350 -0.002 0.000 0.193 333 E C 2.149 178.804 176.600 0.090 0.000 0.988 333 E CA 1.377 57.779 56.400 0.004 0.000 0.804 333 E CB -0.188 29.519 29.700 0.011 0.000 0.745 333 E HN 0.411 nan 8.360 nan 0.000 0.458 334 V N 0.915 120.851 119.914 0.037 0.000 2.358 334 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 334 V C 1.938 178.237 176.094 0.342 0.000 1.047 334 V CA 1.412 63.786 62.300 0.123 0.000 1.035 334 V CB -0.510 31.272 31.823 -0.068 0.000 0.658 334 V HN 0.195 nan 8.190 nan 0.000 0.452 335 F N 0.952 121.058 119.950 0.260 0.000 2.202 335 F HA -0.132 4.394 4.527 -0.002 0.000 0.301 335 F C 2.440 178.328 175.800 0.146 0.000 1.082 335 F CA 1.006 59.163 58.000 0.262 0.000 1.313 335 F CB -1.049 38.094 39.000 0.238 0.000 1.024 335 F HN 0.313 nan 8.300 nan 0.000 0.495 336 E N -1.760 118.574 120.200 0.223 0.000 2.265 336 E HA -0.243 4.106 4.350 -0.002 0.000 0.196 336 E C 1.700 178.190 176.600 -0.183 0.000 0.996 336 E CA 1.254 57.625 56.400 -0.048 0.000 0.832 336 E CB -0.403 29.164 29.700 -0.221 0.000 0.756 336 E HN 0.532 nan 8.360 nan 0.000 0.491 337 W N 0.819 122.203 121.300 0.140 0.000 3.197 337 W HA 0.186 4.845 4.660 -0.002 0.000 0.274 337 W C 0.215 176.813 176.519 0.132 0.000 1.297 337 W CA -0.669 56.738 57.345 0.104 0.000 1.662 337 W CB 0.249 29.741 29.460 0.053 0.000 1.106 337 W HN -0.104 nan 8.180 nan 0.000 0.663 338 L N 2.987 124.421 121.223 0.351 0.000 2.499 338 L HA 0.051 4.389 4.340 -0.002 0.000 0.273 338 L C -1.690 175.324 176.870 0.239 0.000 1.195 338 L CA -1.660 53.368 54.840 0.314 0.000 0.882 338 L CB -0.067 42.185 42.059 0.323 0.000 1.133 338 L HN -0.403 nan 8.230 nan 0.000 0.483 339 P HA 0.017 nan 4.420 nan 0.000 0.271 339 P C 0.390 177.774 177.300 0.140 0.000 1.233 339 P CA -0.085 63.121 63.100 0.178 0.000 0.789 339 P CB 0.597 32.398 31.700 0.168 0.000 0.951 340 L N -0.461 120.829 121.223 0.113 0.000 2.556 340 L HA 0.419 4.758 4.340 -0.002 0.000 0.226 340 L C 0.920 177.837 176.870 0.078 0.000 1.089 340 L CA 0.352 55.244 54.840 0.086 0.000 0.864 340 L CB -0.015 42.096 42.059 0.086 0.000 1.067 340 L HN 0.394 nan 8.230 nan 0.000 0.477 341 A N -0.132 122.738 122.820 0.084 0.000 2.610 341 A HA 0.639 4.958 4.320 -0.002 0.000 0.291 341 A C -1.585 176.030 177.584 0.051 0.000 1.086 341 A CA -0.379 51.698 52.037 0.067 0.000 0.677 341 A CB 1.745 20.794 19.000 0.083 0.000 1.278 341 A HN 0.016 nan 8.150 nan 0.000 0.414 342 Q N -0.094 119.719 119.800 0.023 0.000 2.305 342 Q HA 0.572 4.911 4.340 -0.002 0.000 0.271 342 Q C -1.721 174.260 176.000 -0.031 0.000 1.046 342 Q CA -0.481 55.310 55.803 -0.020 0.000 0.798 342 Q CB 2.232 30.932 28.738 -0.063 0.000 1.286 342 Q HN 1.091 nan 8.270 nan 0.000 0.435 343 C N 5.920 125.197 119.300 -0.039 0.000 2.345 343 C HA 0.648 5.107 4.460 -0.002 0.000 0.323 343 C C -0.740 174.210 174.990 -0.068 0.000 1.276 343 C CA -0.581 58.411 59.018 -0.042 0.000 1.543 343 C CB 0.003 27.734 27.740 -0.014 0.000 2.211 343 C HN 0.748 nan 8.230 nan 0.000 0.493 344 I N 6.951 127.472 120.570 -0.082 0.000 2.321 344 I HA 0.323 4.491 4.170 -0.002 0.000 0.291 344 I C 0.515 176.595 176.117 -0.062 0.000 0.998 344 I CA 0.152 61.405 61.300 -0.079 0.000 1.227 344 I CB 0.740 38.688 38.000 -0.087 0.000 1.368 344 I HN 0.791 nan 8.210 nan 0.000 0.466 345 N N 4.660 123.333 118.700 -0.045 0.000 2.693 345 N HA -0.210 4.529 4.740 -0.002 0.000 0.249 345 N C 1.145 176.637 175.510 -0.029 0.000 1.119 345 N CA 1.323 54.354 53.050 -0.031 0.000 0.717 345 N CB -1.315 37.158 38.487 -0.024 0.000 1.071 345 N HN 1.098 nan 8.380 nan 0.000 0.555 346 G N -1.574 107.206 108.800 -0.033 0.000 2.180 346 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.263 346 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.263 346 G C 0.982 175.862 174.900 -0.032 0.000 0.989 346 G CA 1.178 46.261 45.100 -0.029 0.000 0.692 346 G HN 0.446 nan 8.290 nan 0.000 0.526 347 K N -1.456 118.916 120.400 -0.047 0.000 2.511 347 K HA 0.353 4.672 4.320 -0.002 0.000 0.206 347 K C 0.482 177.008 176.600 -0.123 0.000 1.333 347 K CA 0.555 56.811 56.287 -0.052 0.000 0.957 347 K CB 1.237 33.721 32.500 -0.026 0.000 1.172 347 K HN 0.345 nan 8.250 nan 0.000 0.547 348 V N 2.754 122.562 119.914 -0.178 0.000 2.444 348 V HA 0.364 4.483 4.120 -0.002 0.000 0.294 348 V C -0.952 175.029 176.094 -0.189 0.000 1.022 348 V CA -1.038 61.056 62.300 -0.343 0.000 0.850 348 V CB 1.923 33.465 31.823 -0.468 0.000 0.992 348 V HN 0.012 nan 8.190 nan 0.000 0.426 349 L N 6.829 127.972 121.223 -0.133 0.000 2.307 349 L HA 0.686 5.025 4.340 -0.002 0.000 0.284 349 L C -0.600 176.247 176.870 -0.037 0.000 1.023 349 L CA 0.141 54.966 54.840 -0.024 0.000 0.810 349 L CB 1.218 43.338 42.059 0.103 0.000 1.231 349 L HN 0.546 nan 8.230 nan 0.000 0.423 350 I N 7.153 127.710 120.570 -0.021 0.000 2.406 350 I HA 0.550 4.719 4.170 -0.002 0.000 0.290 350 I C -0.234 175.886 176.117 0.005 0.000 0.999 350 I CA -0.515 60.779 61.300 -0.010 0.000 1.124 350 I CB 1.637 39.631 38.000 -0.010 0.000 1.289 350 I HN 0.635 nan 8.210 nan 0.000 0.441 351 M N 3.909 123.504 119.600 -0.007 0.000 2.644 351 M HA 0.367 4.846 4.480 -0.002 0.000 0.273 351 M C -0.161 176.124 176.300 -0.025 0.000 1.253 351 M CA -0.566 54.726 55.300 -0.013 0.000 0.852 351 M CB 1.604 34.168 32.600 -0.061 0.000 1.708 351 M HN 0.600 nan 8.290 nan 0.000 0.471 352 H N 1.586 120.584 119.070 -0.119 0.000 2.299 352 H HA 0.204 4.758 4.556 -0.002 0.000 0.302 352 H C 1.444 176.654 175.328 -0.197 0.000 1.078 352 H CA 3.447 59.398 56.048 -0.161 0.000 1.323 352 H CB 0.048 29.659 29.762 -0.252 0.000 1.381 352 H HN 0.872 nan 8.280 nan 0.000 0.498 353 G N -1.730 106.861 108.800 -0.349 0.000 2.664 353 G HA2 0.433 4.392 3.960 -0.002 0.000 0.216 353 G HA3 0.433 4.392 3.960 -0.002 0.000 0.216 353 G C 0.543 175.359 174.900 -0.139 0.000 1.243 353 G CA 0.474 45.319 45.100 -0.426 0.000 0.859 353 G HN 0.815 nan 8.290 nan 0.000 0.574 354 G N -1.362 107.318 108.800 -0.200 0.000 2.441 354 G HA2 0.355 4.314 3.960 -0.002 0.000 0.225 354 G HA3 0.355 4.314 3.960 -0.002 0.000 0.225 354 G C -0.759 173.678 174.900 -0.771 0.000 1.200 354 G CA -0.448 44.505 45.100 -0.246 0.000 0.947 354 G HN 0.335 nan 8.290 nan 0.000 0.484 355 L N -0.598 119.822 121.223 -1.339 0.000 2.891 355 L HA 0.705 5.044 4.340 -0.002 0.000 0.216 355 L C -0.116 175.970 176.870 -1.307 0.000 1.209 355 L CA -0.705 53.164 54.840 -1.619 0.000 0.957 355 L CB 0.344 41.476 42.059 -1.546 0.000 1.876 355 L HN 0.385 nan 8.230 nan 0.000 0.532 356 F N -1.585 118.099 119.950 -0.443 0.000 2.523 356 F HA 0.285 4.811 4.527 -0.002 0.000 0.329 356 F C 1.193 176.955 175.800 -0.063 0.000 1.061 356 F CA -0.469 57.427 58.000 -0.173 0.000 0.967 356 F CB 1.509 40.444 39.000 -0.107 0.000 1.218 356 F HN 0.197 nan 8.300 nan 0.000 0.480 357 S N -0.487 115.323 115.700 0.184 0.000 2.522 357 S HA 0.049 4.518 4.470 -0.002 0.000 0.227 357 S C -0.038 174.637 174.600 0.125 0.000 0.986 357 S CA 0.429 58.709 58.200 0.134 0.000 0.929 357 S CB -0.350 62.916 63.200 0.110 0.000 0.769 357 S HN 0.425 nan 8.310 nan 0.000 0.529 358 E N 1.243 121.531 120.200 0.147 0.000 2.317 358 E HA 0.368 4.717 4.350 -0.002 0.000 0.270 358 E C -1.315 175.351 176.600 0.110 0.000 0.885 358 E CA -0.743 55.717 56.400 0.101 0.000 0.760 358 E CB 0.924 30.662 29.700 0.064 0.000 1.227 358 E HN -0.019 nan 8.360 nan 0.000 0.434 359 D N -0.179 120.272 120.400 0.086 0.000 2.344 359 D HA 0.377 5.016 4.640 -0.002 0.000 0.244 359 D C 1.155 177.486 176.300 0.052 0.000 1.134 359 D CA 0.860 54.913 54.000 0.090 0.000 0.930 359 D CB 0.956 41.800 40.800 0.074 0.000 1.175 359 D HN 0.686 nan 8.370 nan 0.000 0.437 360 G N -0.244 108.587 108.800 0.053 0.000 2.157 360 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.239 360 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.239 360 G C 0.240 175.111 174.900 -0.049 0.000 0.982 360 G CA 0.060 45.159 45.100 -0.002 0.000 0.650 360 G HN 0.456 nan 8.290 nan 0.000 0.527 361 V N 2.106 121.984 119.914 -0.061 0.000 2.637 361 V HA 0.554 4.673 4.120 -0.002 0.000 0.296 361 V C 1.152 177.174 176.094 -0.120 0.000 1.046 361 V CA 0.775 62.954 62.300 -0.202 0.000 1.066 361 V CB 1.102 32.513 31.823 -0.687 0.000 0.968 361 V HN 0.812 nan 8.190 nan 0.000 0.483 362 T N 1.944 116.412 114.554 -0.144 0.000 2.942 362 T HA 0.576 4.925 4.350 -0.002 0.000 0.289 362 T C 0.979 175.634 174.700 -0.075 0.000 1.044 362 T CA -0.840 61.171 62.100 -0.148 0.000 1.023 362 T CB 1.357 70.153 68.868 -0.119 0.000 1.123 362 T HN 0.249 nan 8.240 nan 0.000 0.512 363 L N 0.151 121.328 121.223 -0.076 0.000 2.081 363 L HA -0.104 4.235 4.340 -0.002 0.000 0.212 363 L C 2.469 179.339 176.870 -0.001 0.000 1.080 363 L CA 1.868 56.707 54.840 -0.001 0.000 0.754 363 L CB -0.572 41.475 42.059 -0.021 0.000 0.893 363 L HN 0.808 nan 8.230 nan 0.000 0.433 364 D N -0.280 120.104 120.400 -0.027 0.000 2.144 364 D HA -0.187 4.452 4.640 -0.002 0.000 0.200 364 D C 1.752 178.043 176.300 -0.016 0.000 0.978 364 D CA 0.964 54.954 54.000 -0.017 0.000 0.833 364 D CB 0.094 40.879 40.800 -0.024 0.000 0.961 364 D HN 0.223 nan 8.370 nan 0.000 0.470 365 D N -0.157 120.219 120.400 -0.039 0.000 2.149 365 D HA -0.135 4.503 4.640 -0.002 0.000 0.198 365 D C 2.222 178.509 176.300 -0.020 0.000 0.990 365 D CA 0.654 54.625 54.000 -0.048 0.000 0.839 365 D CB -0.179 40.557 40.800 -0.108 0.000 0.948 365 D HN 0.389 nan 8.370 nan 0.000 0.460 366 I N 0.722 121.294 120.570 0.003 0.000 2.179 366 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 366 I C 2.563 178.716 176.117 0.060 0.000 1.088 366 I CA 0.893 62.229 61.300 0.060 0.000 1.357 366 I CB -0.230 37.846 38.000 0.127 0.000 1.051 366 I HN -0.108 nan 8.210 nan 0.000 0.409 367 R N 1.119 121.648 120.500 0.047 0.000 2.117 367 R HA -0.198 4.141 4.340 -0.002 0.000 0.243 367 R C 1.856 178.185 176.300 0.049 0.000 1.143 367 R CA 1.474 57.603 56.100 0.048 0.000 0.968 367 R CB -0.255 30.065 30.300 0.033 0.000 0.863 367 R HN 0.394 nan 8.270 nan 0.000 0.444 368 K N 0.073 120.494 120.400 0.035 0.000 2.404 368 K HA 0.166 4.485 4.320 -0.002 0.000 0.194 368 K C 0.237 176.859 176.600 0.037 0.000 1.023 368 K CA -0.077 56.230 56.287 0.033 0.000 1.094 368 K CB 0.351 32.861 32.500 0.017 0.000 0.841 368 K HN 0.103 nan 8.250 nan 0.000 0.523 369 I N 2.666 123.262 120.570 0.043 0.000 2.598 369 I HA -0.074 4.095 4.170 -0.002 0.000 0.284 369 I C 0.259 176.404 176.117 0.046 0.000 1.140 369 I CA 0.352 61.678 61.300 0.044 0.000 1.420 369 I CB 0.465 38.501 38.000 0.059 0.000 1.387 369 I HN 0.067 nan 8.210 nan 0.000 0.553 370 E N 7.115 127.334 120.200 0.031 0.000 2.003 370 E HA 0.048 4.397 4.350 -0.002 0.000 0.279 370 E C 0.761 177.348 176.600 -0.022 0.000 1.132 370 E CA -0.180 56.230 56.400 0.017 0.000 0.888 370 E CB 0.489 30.197 29.700 0.013 0.000 1.056 370 E HN 0.538 nan 8.360 nan 0.000 0.399 371 R N 2.497 122.973 120.500 -0.040 0.000 2.300 371 R HA 0.001 4.340 4.340 -0.002 0.000 0.199 371 R C 0.229 176.408 176.300 -0.201 0.000 0.920 371 R CA -0.046 56.015 56.100 -0.064 0.000 1.046 371 R CB -0.032 30.271 30.300 0.004 0.000 0.984 371 R HN 0.184 nan 8.270 nan 0.000 0.493 372 N N 2.818 121.275 118.700 -0.405 0.000 2.971 372 N HA 0.006 4.745 4.740 -0.002 0.000 0.294 372 N C -0.815 174.465 175.510 -0.384 0.000 1.210 372 N CA -0.252 52.361 53.050 -0.728 0.000 1.157 372 N CB 0.175 37.722 38.487 -1.568 0.000 1.450 372 N HN 0.491 nan 8.380 nan 0.000 0.527 373 R N -1.309 119.059 120.500 -0.221 0.000 2.774 373 R HA 0.243 4.582 4.340 -0.002 0.000 0.279 373 R C -1.320 174.963 176.300 -0.028 0.000 1.022 373 R CA -0.940 55.100 56.100 -0.099 0.000 0.855 373 R CB 0.438 30.700 30.300 -0.064 0.000 1.279 373 R HN -0.078 nan 8.270 nan 0.000 0.485 374 Q N 1.396 121.206 119.800 0.017 0.000 2.327 374 Q HA 0.315 4.654 4.340 -0.002 0.000 0.254 374 Q C -2.057 173.980 176.000 0.061 0.000 0.952 374 Q CA -1.733 54.108 55.803 0.063 0.000 0.884 374 Q CB 0.737 29.524 28.738 0.082 0.000 1.224 374 Q HN 0.413 nan 8.270 nan 0.000 0.422 375 P HA 0.131 nan 4.420 nan 0.000 0.269 375 P C -2.332 175.014 177.300 0.077 0.000 1.215 375 P CA -0.993 62.165 63.100 0.097 0.000 0.780 375 P CB -0.248 31.550 31.700 0.163 0.000 0.898 376 P HA 0.145 nan 4.420 nan 0.000 0.274 376 P C -0.094 177.219 177.300 0.021 0.000 1.256 376 P CA -0.034 63.089 63.100 0.037 0.000 0.795 376 P CB 0.810 32.531 31.700 0.036 0.000 1.038 377 D N -1.144 119.252 120.400 -0.007 0.000 2.328 377 D HA 0.058 4.697 4.640 -0.002 0.000 0.221 377 D C 0.654 176.925 176.300 -0.049 0.000 1.072 377 D CA 0.623 54.591 54.000 -0.054 0.000 0.850 377 D CB 0.214 40.972 40.800 -0.070 0.000 0.922 377 D HN 0.423 nan 8.370 nan 0.000 0.516 378 S N -1.469 114.228 115.700 -0.005 0.000 2.607 378 S HA 0.711 5.180 4.470 -0.002 0.000 0.273 378 S C 0.087 174.715 174.600 0.047 0.000 1.148 378 S CA -0.055 58.154 58.200 0.015 0.000 0.833 378 S CB 2.669 65.876 63.200 0.011 0.000 1.130 378 S HN 0.267 nan 8.310 nan 0.000 0.470 379 G N 1.341 110.184 108.800 0.071 0.000 2.592 379 G HA2 0.054 4.013 3.960 -0.002 0.000 0.684 379 G HA3 0.054 4.013 3.960 -0.002 0.000 0.684 379 G C -2.698 172.294 174.900 0.153 0.000 1.291 379 G CA -0.187 44.968 45.100 0.092 0.000 0.891 379 G HN 0.649 nan 8.290 nan 0.000 0.544 380 P HA -0.058 nan 4.420 nan 0.000 0.216 380 P C 2.196 179.676 177.300 0.300 0.000 1.153 380 P CA 1.996 65.293 63.100 0.329 0.000 0.848 380 P CB -0.005 31.773 31.700 0.130 0.000 0.787 381 M N -1.103 118.604 119.600 0.179 0.000 2.117 381 M HA -0.190 4.289 4.480 -0.002 0.000 0.262 381 M C 2.189 178.580 176.300 0.151 0.000 1.065 381 M CA 1.805 57.192 55.300 0.145 0.000 1.114 381 M CB -0.886 31.774 32.600 0.100 0.000 1.361 381 M HN 0.003 nan 8.290 nan 0.000 0.408 382 C N 1.297 120.691 119.300 0.157 0.000 2.413 382 C HA -0.192 4.266 4.460 -0.002 0.000 0.277 382 C C 2.216 177.338 174.990 0.220 0.000 1.228 382 C CA 1.839 60.978 59.018 0.203 0.000 1.731 382 C CB -1.214 26.591 27.740 0.109 0.000 2.042 382 C HN 0.624 nan 8.230 nan 0.000 0.468 383 D N 0.517 120.999 120.400 0.136 0.000 2.123 383 D HA -0.122 4.517 4.640 -0.002 0.000 0.196 383 D C 2.119 178.346 176.300 -0.123 0.000 0.992 383 D CA 1.304 55.316 54.000 0.020 0.000 0.833 383 D CB -0.624 40.141 40.800 -0.059 0.000 0.954 383 D HN 0.532 nan 8.370 nan 0.000 0.455 384 L N 0.210 121.358 121.223 -0.126 0.000 2.127 384 L HA -0.164 4.175 4.340 -0.002 0.000 0.211 384 L C 2.367 179.156 176.870 -0.135 0.000 1.089 384 L CA 0.793 55.525 54.840 -0.180 0.000 0.757 384 L CB -0.181 41.867 42.059 -0.020 0.000 0.899 384 L HN 0.052 nan 8.230 nan 0.000 0.434 385 L N -3.303 117.880 121.223 -0.067 0.000 2.477 385 L HA -0.061 4.278 4.340 -0.002 0.000 0.220 385 L C 1.518 178.111 176.870 -0.462 0.000 1.106 385 L CA 0.543 55.264 54.840 -0.197 0.000 0.851 385 L CB -0.057 41.915 42.059 -0.144 0.000 0.994 385 L HN 0.334 nan 8.230 nan 0.000 0.462 386 W N -1.004 120.171 121.300 -0.207 0.000 2.782 386 W HA 0.128 4.787 4.660 -0.002 0.000 0.268 386 W C 1.537 178.115 176.519 0.098 0.000 1.043 386 W CA -0.146 57.151 57.345 -0.080 0.000 1.387 386 W CB 0.420 29.905 29.460 0.041 0.000 0.904 386 W HN -0.100 nan 8.180 nan 0.000 0.625 387 S N 0.960 116.793 115.700 0.221 0.000 2.600 387 S HA 0.310 4.778 4.470 -0.002 0.000 0.265 387 S C -0.301 174.508 174.600 0.348 0.000 1.325 387 S CA -0.138 58.231 58.200 0.281 0.000 1.002 387 S CB 1.236 64.564 63.200 0.213 0.000 0.921 387 S HN -0.017 nan 8.310 nan 0.000 0.554 388 D N 1.386 121.952 120.400 0.276 0.000 2.671 388 D HA 0.487 5.126 4.640 -0.002 0.000 0.232 388 D C -2.801 173.223 176.300 -0.459 0.000 1.114 388 D CA -1.349 52.671 54.000 0.032 0.000 0.858 388 D CB 2.107 42.892 40.800 -0.025 0.000 1.544 388 D HN 0.357 nan 8.370 nan 0.000 0.471 389 P HA 0.106 nan 4.420 nan 0.000 0.274 389 P C -0.929 176.084 177.300 -0.478 0.000 1.231 389 P CA -0.209 62.200 63.100 -1.150 0.000 0.790 389 P CB 0.983 32.124 31.700 -0.933 0.000 0.951 390 Q N 1.997 121.638 119.800 -0.265 0.000 2.433 390 Q HA 0.507 4.846 4.340 -0.002 0.000 0.279 390 Q C -2.404 173.619 176.000 0.038 0.000 1.105 390 Q CA -2.116 53.630 55.803 -0.096 0.000 0.815 390 Q CB 1.861 30.553 28.738 -0.077 0.000 1.403 390 Q HN 0.130 nan 8.270 nan 0.000 0.435 391 P HA -0.147 nan 4.420 nan 0.000 0.222 391 P C -0.110 177.187 177.300 -0.005 0.000 1.153 391 P CA 1.110 64.230 63.100 0.033 0.000 0.798 391 P CB 0.304 32.002 31.700 -0.004 0.000 0.796 392 Q N 0.523 120.311 119.800 -0.021 0.000 2.227 392 Q HA 0.177 4.516 4.340 -0.002 0.000 0.245 392 Q C -0.284 175.693 176.000 -0.039 0.000 0.926 392 Q CA -0.600 55.186 55.803 -0.028 0.000 0.895 392 Q CB 0.431 29.158 28.738 -0.019 0.000 1.230 392 Q HN -0.084 nan 8.270 nan 0.000 0.450 393 N N 0.218 118.897 118.700 -0.036 0.000 2.441 393 N HA 0.399 5.138 4.740 -0.002 0.000 0.251 393 N C 0.452 175.960 175.510 -0.004 0.000 1.242 393 N CA 1.611 54.643 53.050 -0.030 0.000 0.898 393 N CB 0.498 38.974 38.487 -0.019 0.000 1.100 393 N HN 0.897 nan 8.380 nan 0.000 0.443 394 G N 0.708 109.517 108.800 0.015 0.000 2.396 394 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.254 394 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.254 394 G C -1.174 173.765 174.900 0.065 0.000 1.248 394 G CA -0.843 44.279 45.100 0.037 0.000 1.033 394 G HN 0.600 nan 8.290 nan 0.000 0.502 395 R N -0.592 119.948 120.500 0.067 0.000 2.744 395 R HA 0.740 5.079 4.340 -0.002 0.000 0.279 395 R C -0.880 175.455 176.300 0.058 0.000 0.977 395 R CA -0.654 55.498 56.100 0.087 0.000 0.906 395 R CB 2.195 32.556 30.300 0.103 0.000 1.197 395 R HN 0.582 nan 8.270 nan 0.000 0.463 396 S N 1.664 117.397 115.700 0.056 0.000 2.542 396 S HA 0.468 4.937 4.470 -0.002 0.000 0.293 396 S C 0.075 174.700 174.600 0.042 0.000 1.089 396 S CA -0.788 57.435 58.200 0.037 0.000 0.961 396 S CB 1.412 64.624 63.200 0.020 0.000 1.062 396 S HN 0.407 nan 8.310 nan 0.000 0.483 397 I N 2.379 122.967 120.570 0.031 0.000 2.752 397 I HA -0.031 4.138 4.170 -0.002 0.000 0.289 397 I C 0.992 177.125 176.117 0.026 0.000 1.197 397 I CA 0.294 61.610 61.300 0.026 0.000 1.432 397 I CB 0.505 38.514 38.000 0.015 0.000 1.359 397 I HN 0.526 nan 8.210 nan 0.000 0.571 398 S N 5.909 121.628 115.700 0.033 0.000 2.549 398 S HA 0.052 4.520 4.470 -0.002 0.000 0.283 398 S C 1.310 175.924 174.600 0.023 0.000 1.320 398 S CA -0.679 57.545 58.200 0.040 0.000 1.058 398 S CB 0.605 63.846 63.200 0.070 0.000 0.882 398 S HN 0.709 nan 8.310 nan 0.000 0.498 399 K N 4.200 124.612 120.400 0.021 0.000 2.442 399 K HA -0.007 4.312 4.320 -0.002 0.000 0.198 399 K C 1.399 178.013 176.600 0.022 0.000 1.042 399 K CA 0.697 56.992 56.287 0.013 0.000 0.958 399 K CB -0.052 32.450 32.500 0.002 0.000 0.766 399 K HN 0.549 nan 8.250 nan 0.000 0.474 400 R N 0.300 120.826 120.500 0.044 0.000 2.276 400 R HA 0.017 4.356 4.340 -0.002 0.000 0.203 400 R C 1.069 177.361 176.300 -0.012 0.000 1.017 400 R CA 0.675 56.814 56.100 0.065 0.000 1.010 400 R CB -0.009 30.400 30.300 0.182 0.000 0.900 400 R HN 0.579 nan 8.270 nan 0.000 0.469 401 G N 0.619 109.397 108.800 -0.037 0.000 2.175 401 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.244 401 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.244 401 G C -0.160 174.646 174.900 -0.158 0.000 0.982 401 G CA 0.129 45.179 45.100 -0.082 0.000 0.641 401 G HN 0.289 nan 8.290 nan 0.000 0.527 402 V N -1.006 118.790 119.914 -0.197 0.000 3.120 402 V HA 0.791 4.910 4.120 -0.002 0.000 0.303 402 V C 0.751 176.778 176.094 -0.113 0.000 1.238 402 V CA 1.198 63.339 62.300 -0.266 0.000 1.008 402 V CB 1.464 32.904 31.823 -0.638 0.000 1.064 402 V HN 2.221 nan 8.190 nan 0.000 0.434 403 S N 2.420 118.086 115.700 -0.056 0.000 3.251 403 S HA -0.192 4.277 4.470 -0.002 0.000 0.633 403 S C -0.016 174.629 174.600 0.075 0.000 2.788 403 S CA 1.236 59.467 58.200 0.051 0.000 3.086 403 S CB -1.346 61.941 63.200 0.144 0.000 0.327 403 S HN 2.736 nan 8.310 nan 0.000 1.718 404 C N 0.697 120.071 119.300 0.124 0.000 3.236 404 C HA 0.870 5.329 4.460 -0.002 0.000 0.312 404 C C -0.797 174.295 174.990 0.170 0.000 1.374 404 C CA -0.719 58.374 59.018 0.126 0.000 1.455 404 C CB 1.028 28.844 27.740 0.127 0.000 1.834 404 C HN 0.963 nan 8.230 nan 0.000 0.460 405 Q N 0.824 120.696 119.800 0.120 0.000 2.230 405 Q HA 0.677 5.016 4.340 -0.002 0.000 0.253 405 Q C -1.076 175.004 176.000 0.133 0.000 0.919 405 Q CA -0.115 55.729 55.803 0.068 0.000 0.908 405 Q CB 1.646 30.377 28.738 -0.012 0.000 1.245 405 Q HN 0.716 nan 8.270 nan 0.000 0.437 406 F N -1.157 118.829 119.950 0.059 0.000 2.529 406 F HA 0.799 5.325 4.527 -0.002 0.000 0.320 406 F C 0.193 176.062 175.800 0.115 0.000 1.118 406 F CA -1.124 56.917 58.000 0.069 0.000 0.915 406 F CB 0.803 39.834 39.000 0.053 0.000 1.161 406 F HN 0.512 nan 8.300 nan 0.000 0.445 407 G N 2.026 110.888 108.800 0.104 0.000 2.557 407 G HA2 0.487 4.446 3.960 -0.002 0.000 0.292 407 G HA3 0.487 4.446 3.960 -0.002 0.000 0.292 407 G C -2.180 172.505 174.900 -0.359 0.000 1.237 407 G CA -1.813 43.227 45.100 -0.101 0.000 0.978 407 G HN 0.463 nan 8.290 nan 0.000 0.498 408 P HA -0.055 nan 4.420 nan 0.000 0.220 408 P C 1.174 178.357 177.300 -0.195 0.000 1.148 408 P CA 1.382 64.029 63.100 -0.754 0.000 0.803 408 P CB 0.087 31.517 31.700 -0.450 0.000 0.782 409 D N -0.081 120.260 120.400 -0.099 0.000 2.144 409 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 409 D C 1.841 178.178 176.300 0.063 0.000 0.984 409 D CA 0.944 54.944 54.000 -0.001 0.000 0.834 409 D CB -1.460 39.344 40.800 0.007 0.000 0.955 409 D HN 0.035 nan 8.370 nan 0.000 0.465 410 V N 0.976 120.949 119.914 0.098 0.000 2.295 410 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 410 V C 2.657 178.874 176.094 0.206 0.000 1.049 410 V CA 2.294 64.694 62.300 0.168 0.000 1.024 410 V CB -1.022 30.944 31.823 0.238 0.000 0.648 410 V HN 0.307 nan 8.190 nan 0.000 0.447 411 T N -0.391 114.314 114.554 0.251 0.000 2.708 411 T HA -0.200 4.149 4.350 -0.002 0.000 0.266 411 T C 1.930 176.785 174.700 0.258 0.000 1.037 411 T CA 1.510 63.790 62.100 0.300 0.000 1.146 411 T CB -0.225 68.924 68.868 0.468 0.000 0.865 411 T HN 0.459 nan 8.240 nan 0.000 0.435 412 K N 1.249 121.754 120.400 0.175 0.000 2.032 412 K HA -0.026 4.293 4.320 -0.002 0.000 0.209 412 K C 2.710 179.391 176.600 0.135 0.000 1.048 412 K CA 1.315 57.685 56.287 0.140 0.000 0.927 412 K CB -0.360 32.191 32.500 0.086 0.000 0.712 412 K HN 0.291 nan 8.250 nan 0.000 0.441 413 A N 1.015 123.915 122.820 0.133 0.000 1.902 413 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 413 A C 2.031 179.695 177.584 0.134 0.000 1.181 413 A CA 1.305 53.410 52.037 0.113 0.000 0.623 413 A CB -0.731 18.332 19.000 0.106 0.000 0.818 413 A HN 0.382 nan 8.150 nan 0.000 0.443 414 F N 0.507 120.493 119.950 0.061 0.000 2.134 414 F HA -0.124 4.402 4.527 -0.002 0.000 0.299 414 F C 1.903 177.737 175.800 0.055 0.000 1.097 414 F CA 1.725 59.761 58.000 0.061 0.000 1.264 414 F CB -0.177 38.872 39.000 0.081 0.000 1.001 414 F HN 0.140 nan 8.300 nan 0.000 0.479 415 L N 0.030 121.384 121.223 0.219 0.000 2.046 415 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 415 L C 2.386 179.255 176.870 -0.001 0.000 1.077 415 L CA 1.620 56.531 54.840 0.119 0.000 0.747 415 L CB -0.801 41.372 42.059 0.191 0.000 0.896 415 L HN 0.181 nan 8.230 nan 0.000 0.432 416 E N 0.026 120.236 120.200 0.017 0.000 2.051 416 E HA -0.292 4.057 4.350 -0.002 0.000 0.192 416 E C 2.073 178.638 176.600 -0.059 0.000 0.991 416 E CA 1.423 57.819 56.400 -0.007 0.000 0.799 416 E CB -0.085 29.623 29.700 0.014 0.000 0.748 416 E HN 0.451 nan 8.360 nan 0.000 0.449 417 E N 0.664 120.804 120.200 -0.099 0.000 2.118 417 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 417 E C 1.325 177.814 176.600 -0.185 0.000 0.992 417 E CA 0.934 57.253 56.400 -0.136 0.000 0.804 417 E CB 0.162 29.767 29.700 -0.157 0.000 0.741 417 E HN 0.120 nan 8.360 nan 0.000 0.458 418 N N 0.517 119.054 118.700 -0.272 0.000 2.230 418 N HA 0.035 4.774 4.740 -0.002 0.000 0.202 418 N C -0.706 174.716 175.510 -0.147 0.000 1.119 418 N CA 0.302 53.187 53.050 -0.275 0.000 0.851 418 N CB 0.273 38.450 38.487 -0.516 0.000 0.990 418 N HN 0.218 nan 8.380 nan 0.000 0.497 419 N N 0.324 118.966 118.700 -0.097 0.000 2.735 419 N HA -0.174 4.565 4.740 -0.002 0.000 0.248 419 N C -1.052 174.442 175.510 -0.027 0.000 1.083 419 N CA 0.279 53.301 53.050 -0.047 0.000 0.703 419 N CB -1.218 37.244 38.487 -0.042 0.000 1.005 419 N HN 0.258 nan 8.380 nan 0.000 0.550 420 L N -0.630 120.583 121.223 -0.017 0.000 2.334 420 L HA 0.391 4.729 4.340 -0.002 0.000 0.270 420 L C 1.025 177.932 176.870 0.062 0.000 1.018 420 L CA -0.847 54.002 54.840 0.015 0.000 0.811 420 L CB 1.001 43.084 42.059 0.040 0.000 1.271 420 L HN -0.045 nan 8.230 nan 0.000 0.443 421 D N -0.415 120.028 120.400 0.071 0.000 2.197 421 D HA 0.046 4.685 4.640 -0.002 0.000 0.212 421 D C -0.562 175.917 176.300 0.297 0.000 0.963 421 D CA 1.465 55.566 54.000 0.169 0.000 0.864 421 D CB 0.415 41.342 40.800 0.212 0.000 1.009 421 D HN 0.441 nan 8.370 nan 0.000 0.479 422 Y N -0.983 119.375 120.300 0.095 0.000 2.713 422 Y HA 0.462 5.011 4.550 -0.002 0.000 0.335 422 Y C -1.339 174.631 175.900 0.117 0.000 1.222 422 Y CA -1.797 56.372 58.100 0.115 0.000 1.061 422 Y CB 0.584 39.104 38.460 0.099 0.000 1.314 422 Y HN -0.156 nan 8.280 nan 0.000 0.453 423 I N 0.742 121.451 120.570 0.231 0.000 2.562 423 I HA 0.779 4.948 4.170 -0.002 0.000 0.301 423 I C -1.291 174.943 176.117 0.195 0.000 1.003 423 I CA -1.152 60.208 61.300 0.100 0.000 1.127 423 I CB 2.115 40.166 38.000 0.085 0.000 1.304 423 I HN 0.631 nan 8.210 nan 0.000 0.446 424 I N 4.697 125.321 120.570 0.091 0.000 2.406 424 I HA 0.521 4.690 4.170 -0.002 0.000 0.290 424 I C -0.355 175.806 176.117 0.073 0.000 0.999 424 I CA -0.549 60.835 61.300 0.141 0.000 1.124 424 I CB 1.673 39.750 38.000 0.128 0.000 1.289 424 I HN 0.756 nan 8.210 nan 0.000 0.441 425 R N 3.661 124.205 120.500 0.074 0.000 2.885 425 R HA 0.825 5.164 4.340 -0.002 0.000 0.260 425 R C -0.994 175.310 176.300 0.007 0.000 1.107 425 R CA -0.727 55.377 56.100 0.007 0.000 0.978 425 R CB 1.088 31.381 30.300 -0.011 0.000 1.227 425 R HN 0.409 nan 8.270 nan 0.000 0.473 426 S N -2.000 113.642 115.700 -0.097 0.000 4.383 426 S HA 0.279 4.748 4.470 -0.002 0.000 0.216 426 S C -0.461 174.095 174.600 -0.073 0.000 1.122 426 S CA 0.272 58.448 58.200 -0.040 0.000 1.745 426 S CB -0.191 63.011 63.200 0.003 0.000 1.094 426 S HN 1.004 nan 8.310 nan 0.000 0.754 427 H N 0.855 119.772 119.070 -0.256 0.000 3.642 427 H HA -0.130 4.425 4.556 -0.002 0.000 0.185 427 H C -0.553 174.705 175.328 -0.117 0.000 0.992 427 H CA 1.607 57.489 56.048 -0.278 0.000 1.216 427 H CB -1.018 28.399 29.762 -0.575 0.000 1.055 427 H HN 0.472 nan 8.280 nan 0.000 0.351 428 E N -0.294 119.809 120.200 -0.161 0.000 2.331 428 E HA 0.491 4.840 4.350 -0.002 0.000 0.275 428 E C -0.900 175.272 176.600 -0.713 0.000 0.895 428 E CA -0.482 55.686 56.400 -0.386 0.000 0.753 428 E CB 3.131 32.651 29.700 -0.301 0.000 1.216 428 E HN 0.082 nan 8.360 nan 0.000 0.434 429 V N 2.896 122.211 119.914 -0.999 0.000 2.583 429 V HA 0.272 4.391 4.120 -0.002 0.000 0.287 429 V C -0.971 174.717 176.094 -0.677 0.000 1.051 429 V CA 0.154 61.612 62.300 -1.403 0.000 1.010 429 V CB 0.658 31.780 31.823 -1.168 0.000 0.988 429 V HN 0.486 nan 8.190 nan 0.000 0.478 430 K N 5.275 125.369 120.400 -0.510 0.000 2.397 430 K HA 0.568 4.886 4.320 -0.002 0.000 0.253 430 K C 0.712 177.180 176.600 -0.220 0.000 0.932 430 K CA 0.038 56.145 56.287 -0.300 0.000 0.795 430 K CB 1.813 34.165 32.500 -0.247 0.000 1.159 430 K HN 0.727 nan 8.250 nan 0.000 0.424 431 A N 2.276 124.974 122.820 -0.203 0.000 1.948 431 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 431 A C 1.159 178.662 177.584 -0.136 0.000 1.177 431 A CA 1.591 53.539 52.037 -0.148 0.000 0.636 431 A CB -0.070 18.847 19.000 -0.139 0.000 0.815 431 A HN 0.653 nan 8.150 nan 0.000 0.449 432 E N -1.777 118.303 120.200 -0.201 0.000 2.474 432 E HA 0.242 4.591 4.350 -0.002 0.000 0.195 432 E C 1.261 177.809 176.600 -0.087 0.000 1.039 432 E CA 0.644 56.932 56.400 -0.187 0.000 0.881 432 E CB 0.157 29.643 29.700 -0.357 0.000 0.970 432 E HN 0.779 nan 8.360 nan 0.000 0.486 433 G N 1.343 110.105 108.800 -0.064 0.000 2.225 433 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.254 433 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.254 433 G C 0.054 175.061 174.900 0.180 0.000 0.988 433 G CA 0.747 45.896 45.100 0.081 0.000 0.625 433 G HN 0.335 nan 8.290 nan 0.000 0.527 434 Y N -1.459 118.758 120.300 -0.139 0.000 2.689 434 Y HA 0.843 5.392 4.550 -0.002 0.000 0.333 434 Y C -0.834 174.904 175.900 -0.270 0.000 1.208 434 Y CA -1.272 56.709 58.100 -0.198 0.000 1.055 434 Y CB 0.856 39.057 38.460 -0.432 0.000 1.304 434 Y HN 0.343 nan 8.280 nan 0.000 0.455 435 E N 0.743 120.816 120.200 -0.212 0.000 2.372 435 E HA 0.686 5.035 4.350 -0.002 0.000 0.279 435 E C -2.279 174.275 176.600 -0.075 0.000 0.946 435 E CA -1.041 55.194 56.400 -0.276 0.000 0.769 435 E CB 2.845 32.403 29.700 -0.237 0.000 1.230 435 E HN 0.662 nan 8.360 nan 0.000 0.442 436 V N 2.660 122.530 119.914 -0.074 0.000 2.349 436 V HA 0.682 4.801 4.120 -0.002 0.000 0.284 436 V C 0.048 176.124 176.094 -0.030 0.000 1.014 436 V CA -0.308 61.999 62.300 0.011 0.000 0.826 436 V CB 0.573 32.441 31.823 0.074 0.000 1.009 436 V HN 0.760 nan 8.190 nan 0.000 0.431 437 A N 2.532 125.316 122.820 -0.060 0.000 2.326 437 A HA 0.764 5.082 4.320 -0.002 0.000 0.303 437 A C 0.552 178.164 177.584 0.046 0.000 1.164 437 A CA -0.521 51.468 52.037 -0.079 0.000 0.929 437 A CB 0.209 19.045 19.000 -0.273 0.000 1.363 437 A HN 1.081 nan 8.150 nan 0.000 0.498 438 H N -1.214 117.860 119.070 0.005 0.000 2.791 438 H HA -0.198 4.357 4.556 -0.002 0.000 0.302 438 H C 1.220 176.574 175.328 0.043 0.000 1.198 438 H CA 0.799 56.868 56.048 0.035 0.000 1.145 438 H CB -1.566 28.241 29.762 0.075 0.000 1.385 438 H HN 2.065 nan 8.280 nan 0.000 0.409 439 G N -1.076 107.805 108.800 0.135 0.000 2.203 439 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.263 439 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.263 439 G C 1.125 176.067 174.900 0.069 0.000 1.012 439 G CA 1.307 46.456 45.100 0.080 0.000 0.749 439 G HN 1.638 nan 8.290 nan 0.000 0.512 440 G N -1.664 107.177 108.800 0.069 0.000 2.255 440 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.196 440 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.196 440 G C 0.952 175.885 174.900 0.054 0.000 0.998 440 G CA 0.784 45.900 45.100 0.027 0.000 0.656 440 G HN 0.846 nan 8.290 nan 0.000 0.490 441 R N -0.781 119.812 120.500 0.155 0.000 2.246 441 R HA 0.355 4.694 4.340 -0.002 0.000 0.199 441 R C 0.694 177.162 176.300 0.280 0.000 0.984 441 R CA 1.006 57.254 56.100 0.247 0.000 1.015 441 R CB 0.427 30.890 30.300 0.272 0.000 0.930 441 R HN 0.400 nan 8.270 nan 0.000 0.475 442 C N 1.370 120.776 119.300 0.177 0.000 2.455 442 C HA 0.442 4.901 4.460 -0.002 0.000 0.321 442 C C -0.460 174.571 174.990 0.069 0.000 1.102 442 C CA -0.755 58.330 59.018 0.111 0.000 1.413 442 C CB 0.119 27.802 27.740 -0.096 0.000 1.952 442 C HN 0.002 nan 8.230 nan 0.000 0.428 443 V N 5.929 125.950 119.914 0.178 0.000 2.465 443 V HA 0.476 4.594 4.120 -0.002 0.000 0.279 443 V C 0.643 176.831 176.094 0.157 0.000 1.045 443 V CA 0.153 62.573 62.300 0.201 0.000 0.938 443 V CB 1.966 33.990 31.823 0.334 0.000 0.986 443 V HN 0.873 nan 8.190 nan 0.000 0.467 444 T N 4.530 119.155 114.554 0.118 0.000 2.794 444 T HA 0.508 4.857 4.350 -0.002 0.000 0.280 444 T C -0.580 174.234 174.700 0.191 0.000 0.987 444 T CA -0.243 61.915 62.100 0.098 0.000 0.993 444 T CB 1.603 70.470 68.868 -0.001 0.000 0.939 444 T HN 0.478 nan 8.240 nan 0.000 0.449 445 V N 5.016 125.058 119.914 0.214 0.000 2.495 445 V HA 0.804 4.923 4.120 -0.002 0.000 0.298 445 V C -1.688 174.571 176.094 0.274 0.000 1.031 445 V CA -0.906 61.555 62.300 0.270 0.000 0.871 445 V CB 1.352 33.334 31.823 0.264 0.000 0.988 445 V HN 0.825 nan 8.190 nan 0.000 0.432 446 F N 4.406 124.412 119.950 0.094 0.000 2.539 446 F HA 0.579 5.105 4.527 -0.002 0.000 0.318 446 F C 0.527 176.380 175.800 0.088 0.000 1.135 446 F CA -0.090 57.943 58.000 0.056 0.000 0.915 446 F CB 2.624 41.611 39.000 -0.022 0.000 1.176 446 F HN 0.410 nan 8.300 nan 0.000 0.440 447 S N 4.156 119.680 115.700 -0.293 0.000 2.664 447 S HA 0.448 4.917 4.470 -0.002 0.000 0.245 447 S C 0.049 174.620 174.600 -0.048 0.000 1.019 447 S CA 0.047 58.250 58.200 0.005 0.000 0.996 447 S CB 0.396 63.729 63.200 0.222 0.000 0.878 447 S HN 0.660 nan 8.310 nan 0.000 0.493 448 A N 3.749 126.343 122.820 -0.378 0.000 2.644 448 A HA 0.591 4.910 4.320 -0.002 0.000 0.343 448 A C -2.780 174.872 177.584 0.114 0.000 1.324 448 A CA -1.789 50.194 52.037 -0.090 0.000 0.846 448 A CB 0.367 19.309 19.000 -0.097 0.000 1.128 448 A HN 0.125 nan 8.150 nan 0.000 0.484 449 P HA 0.056 nan 4.420 nan 0.000 0.274 449 P C 0.047 177.442 177.300 0.158 0.000 1.231 449 P CA -0.022 63.101 63.100 0.039 0.000 0.790 449 P CB 0.401 32.048 31.700 -0.087 0.000 0.951 450 N N 0.365 119.150 118.700 0.142 0.000 2.686 450 N HA -0.276 4.463 4.740 -0.002 0.000 0.261 450 N C -0.906 174.728 175.510 0.206 0.000 1.001 450 N CA 0.429 53.569 53.050 0.149 0.000 0.764 450 N CB -1.964 36.591 38.487 0.114 0.000 0.898 450 N HN 0.438 nan 8.380 nan 0.000 0.544 451 Y N 1.285 121.668 120.300 0.139 0.000 2.717 451 Y HA 0.099 4.648 4.550 -0.002 0.000 0.330 451 Y C 1.452 177.408 175.900 0.094 0.000 1.217 451 Y CA 0.517 58.712 58.100 0.159 0.000 1.506 451 Y CB 0.148 38.753 38.460 0.242 0.000 1.268 451 Y HN 0.471 nan 8.280 nan 0.000 0.561 452 C N 5.879 124.873 119.300 -0.510 0.000 4.259 452 C HA -0.265 4.194 4.460 -0.002 0.000 0.294 452 C C 0.653 175.564 174.990 -0.133 0.000 1.459 452 C CA 0.878 59.637 59.018 -0.431 0.000 2.016 452 C CB -2.677 24.660 27.740 -0.671 0.000 1.274 452 C HN 1.063 nan 8.230 nan 0.000 0.792 453 D N -1.973 118.429 120.400 0.003 0.000 3.059 453 D HA -0.213 4.426 4.640 -0.002 0.000 0.220 453 D C 0.885 177.205 176.300 0.033 0.000 1.169 453 D CA 1.903 55.947 54.000 0.074 0.000 0.902 453 D CB -0.890 39.979 40.800 0.114 0.000 1.116 453 D HN 0.862 nan 8.370 nan 0.000 0.417 454 Q N -1.900 117.910 119.800 0.016 0.000 2.445 454 Q HA 0.228 4.567 4.340 -0.002 0.000 0.257 454 Q C 1.918 177.940 176.000 0.038 0.000 0.806 454 Q CA -0.323 55.490 55.803 0.016 0.000 0.987 454 Q CB 0.161 28.895 28.738 -0.007 0.000 1.248 454 Q HN 0.099 nan 8.270 nan 0.000 0.542 455 M N -0.019 119.627 119.600 0.076 0.000 2.374 455 M HA 0.050 4.529 4.480 -0.002 0.000 0.264 455 M C 1.275 177.604 176.300 0.048 0.000 1.067 455 M CA 1.677 57.026 55.300 0.082 0.000 1.103 455 M CB -0.863 31.830 32.600 0.156 0.000 1.402 455 M HN 0.508 nan 8.290 nan 0.000 0.444 456 G N 2.584 111.418 108.800 0.056 0.000 2.168 456 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.257 456 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.257 456 G C 0.122 175.034 174.900 0.021 0.000 0.997 456 G CA 0.571 45.691 45.100 0.033 0.000 0.708 456 G HN 0.667 nan 8.290 nan 0.000 0.520 457 N N 0.140 118.861 118.700 0.035 0.000 2.525 457 N HA 0.314 5.053 4.740 -0.002 0.000 0.271 457 N C 0.280 175.789 175.510 -0.001 0.000 1.194 457 N CA -0.095 52.959 53.050 0.006 0.000 0.964 457 N CB 1.113 39.608 38.487 0.013 0.000 1.126 457 N HN 0.395 nan 8.380 nan 0.000 0.452 458 K N 0.345 120.722 120.400 -0.039 0.000 2.180 458 K HA 0.440 4.758 4.320 -0.002 0.000 0.251 458 K C -0.042 176.482 176.600 -0.127 0.000 1.014 458 K CA -0.550 55.684 56.287 -0.090 0.000 0.913 458 K CB 0.580 33.040 32.500 -0.067 0.000 1.008 458 K HN 0.747 nan 8.250 nan 0.000 0.490 459 A N 0.593 123.183 122.820 -0.384 0.000 2.313 459 A HA 0.680 4.999 4.320 -0.002 0.000 0.323 459 A C -0.714 176.644 177.584 -0.376 0.000 1.133 459 A CA -0.541 51.211 52.037 -0.476 0.000 0.847 459 A CB 1.317 19.699 19.000 -1.031 0.000 1.308 459 A HN 0.702 nan 8.150 nan 0.000 0.475 460 S N -1.141 114.553 115.700 -0.010 0.000 2.638 460 S HA 0.832 5.301 4.470 -0.002 0.000 0.274 460 S C -1.022 173.824 174.600 0.409 0.000 1.157 460 S CA -0.552 57.770 58.200 0.204 0.000 0.826 460 S CB 1.075 64.393 63.200 0.197 0.000 1.139 460 S HN 1.574 nan 8.310 nan 0.000 0.474 461 Y N -0.843 119.657 120.300 0.333 0.000 2.602 461 Y HA 0.866 5.415 4.550 -0.002 0.000 0.342 461 Y C -1.013 174.908 175.900 0.035 0.000 1.029 461 Y CA -1.633 56.552 58.100 0.142 0.000 1.080 461 Y CB 0.809 39.286 38.460 0.028 0.000 1.284 461 Y HN 0.689 nan 8.280 nan 0.000 0.485 462 I N 2.199 122.877 120.570 0.180 0.000 2.441 462 I HA 0.323 4.492 4.170 -0.002 0.000 0.295 462 I C -0.639 175.528 176.117 0.084 0.000 0.994 462 I CA -0.644 60.640 61.300 -0.026 0.000 1.144 462 I CB 1.393 39.351 38.000 -0.071 0.000 1.314 462 I HN 0.717 nan 8.210 nan 0.000 0.445 463 H N 6.103 125.143 119.070 -0.050 0.000 2.458 463 H HA 0.621 5.176 4.556 -0.002 0.000 0.330 463 H C -0.873 174.402 175.328 -0.088 0.000 1.111 463 H CA -0.829 55.189 56.048 -0.050 0.000 1.245 463 H CB 1.601 31.355 29.762 -0.015 0.000 1.456 463 H HN 0.293 nan 8.280 nan 0.000 0.488 464 L N 2.306 123.559 121.223 0.050 0.000 2.354 464 L HA 0.436 4.775 4.340 -0.002 0.000 0.264 464 L C -0.551 176.306 176.870 -0.022 0.000 1.008 464 L CA -0.716 54.129 54.840 0.008 0.000 0.819 464 L CB 2.322 44.384 42.059 0.004 0.000 1.339 464 L HN 0.531 nan 8.230 nan 0.000 0.420 465 Q N -0.331 119.460 119.800 -0.015 0.000 2.397 465 Q HA 0.362 4.701 4.340 -0.002 0.000 0.275 465 Q C 0.692 176.684 176.000 -0.013 0.000 1.090 465 Q CA -0.239 55.548 55.803 -0.027 0.000 0.809 465 Q CB 2.436 31.157 28.738 -0.028 0.000 1.362 465 Q HN 0.794 nan 8.270 nan 0.000 0.431 466 G N 0.735 109.526 108.800 -0.015 0.000 2.469 466 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.220 466 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.220 466 G C 1.130 176.029 174.900 -0.002 0.000 1.136 466 G CA 1.390 46.486 45.100 -0.008 0.000 0.759 466 G HN 0.667 nan 8.290 nan 0.000 0.562 467 S N -1.436 114.262 115.700 -0.003 0.000 2.603 467 S HA 0.161 4.630 4.470 -0.002 0.000 0.220 467 S C 0.295 174.899 174.600 0.006 0.000 0.967 467 S CA 0.644 58.845 58.200 0.001 0.000 0.920 467 S CB 0.382 63.581 63.200 -0.002 0.000 0.773 467 S HN 0.210 nan 8.310 nan 0.000 0.529 468 D N 0.154 120.559 120.400 0.008 0.000 2.333 468 D HA 0.203 4.842 4.640 -0.002 0.000 0.225 468 D C -0.054 176.262 176.300 0.026 0.000 1.345 468 D CA -0.275 53.734 54.000 0.016 0.000 0.971 468 D CB 0.401 41.205 40.800 0.007 0.000 1.451 468 D HN 0.157 nan 8.370 nan 0.000 0.561 469 L N 2.230 123.485 121.223 0.052 0.000 2.612 469 L HA 0.250 4.589 4.340 -0.002 0.000 0.230 469 L C 1.225 178.196 176.870 0.169 0.000 1.140 469 L CA 0.134 55.027 54.840 0.089 0.000 0.896 469 L CB -0.065 42.045 42.059 0.085 0.000 1.065 469 L HN 0.033 nan 8.230 nan 0.000 0.447 470 R N 1.494 122.046 120.500 0.086 0.000 2.543 470 R HA 0.164 4.503 4.340 -0.002 0.000 0.277 470 R C -2.163 174.096 176.300 -0.068 0.000 1.074 470 R CA -1.615 54.488 56.100 0.006 0.000 1.076 470 R CB -0.028 30.247 30.300 -0.041 0.000 0.993 470 R HN -0.117 nan 8.270 nan 0.000 0.459 471 P HA 0.034 nan 4.420 nan 0.000 0.276 471 P C -1.254 175.697 177.300 -0.583 0.000 1.230 471 P CA -0.125 62.732 63.100 -0.404 0.000 0.776 471 P CB 0.851 32.188 31.700 -0.606 0.000 0.888 472 Q N 2.300 121.793 119.800 -0.512 0.000 2.348 472 Q HA 0.431 4.770 4.340 -0.002 0.000 0.265 472 Q C -0.836 174.827 176.000 -0.562 0.000 0.998 472 Q CA -0.481 55.070 55.803 -0.420 0.000 0.831 472 Q CB 1.072 29.723 28.738 -0.145 0.000 1.251 472 Q HN 0.374 nan 8.270 nan 0.000 0.456 473 F N 1.481 121.256 119.950 -0.291 0.000 2.394 473 F HA 0.241 4.767 4.527 -0.002 0.000 0.340 473 F C 0.542 176.120 175.800 -0.370 0.000 1.105 473 F CA -0.494 57.255 58.000 -0.418 0.000 1.124 473 F CB 0.885 39.371 39.000 -0.856 0.000 1.145 473 F HN 0.471 nan 8.300 nan 0.000 0.505 474 H N 3.953 122.817 119.070 -0.344 0.000 2.708 474 H HA 0.304 4.859 4.556 -0.002 0.000 0.320 474 H C -0.847 174.272 175.328 -0.350 0.000 0.991 474 H CA -0.533 55.228 56.048 -0.478 0.000 1.243 474 H CB 0.939 30.060 29.762 -1.069 0.000 1.446 474 H HN 0.723 nan 8.280 nan 0.000 0.502 475 Q N 3.928 123.742 119.800 0.024 0.000 2.259 475 Q HA 0.373 4.712 4.340 -0.002 0.000 0.246 475 Q C -0.677 175.508 176.000 0.308 0.000 0.920 475 Q CA -0.554 55.321 55.803 0.121 0.000 0.895 475 Q CB 1.601 30.378 28.738 0.065 0.000 1.220 475 Q HN 0.486 nan 8.270 nan 0.000 0.439 476 F N -2.265 117.737 119.950 0.087 0.000 2.662 476 F HA 0.699 5.225 4.527 -0.002 0.000 0.312 476 F C -0.769 175.094 175.800 0.104 0.000 1.113 476 F CA -1.091 56.976 58.000 0.112 0.000 0.951 476 F CB 1.064 40.147 39.000 0.139 0.000 1.344 476 F HN 0.455 nan 8.300 nan 0.000 0.462 477 T N -0.427 114.242 114.554 0.192 0.000 2.940 477 T HA 0.851 5.200 4.350 -0.002 0.000 0.288 477 T C -0.108 174.697 174.700 0.175 0.000 1.045 477 T CA -0.551 61.598 62.100 0.082 0.000 1.018 477 T CB 1.390 70.305 68.868 0.077 0.000 1.151 477 T HN 1.225 nan 8.240 nan 0.000 0.529 478 A N 0.979 123.873 122.820 0.123 0.000 2.483 478 A HA 0.575 4.894 4.320 -0.002 0.000 0.238 478 A C 0.671 178.347 177.584 0.153 0.000 1.070 478 A CA -0.308 51.827 52.037 0.164 0.000 0.770 478 A CB -0.488 18.596 19.000 0.140 0.000 1.008 478 A HN 1.585 nan 8.150 nan 0.000 0.497 479 V N -0.303 119.713 119.914 0.171 0.000 2.994 479 V HA 0.745 4.864 4.120 -0.002 0.000 0.318 479 V C -2.658 173.482 176.094 0.077 0.000 1.085 479 V CA -2.403 59.970 62.300 0.121 0.000 0.998 479 V CB 0.745 32.647 31.823 0.132 0.000 1.063 479 V HN 0.735 nan 8.190 nan 0.000 0.447 480 P HA 0.409 nan 4.420 nan 0.000 0.269 480 P C -1.159 176.044 177.300 -0.161 0.000 1.215 480 P CA 0.499 63.529 63.100 -0.116 0.000 0.780 480 P CB 0.088 31.729 31.700 -0.099 0.000 0.898 481 H N -1.004 117.935 119.070 -0.217 0.000 2.977 481 H HA 0.716 5.271 4.556 -0.002 0.000 0.350 481 H C -2.795 172.321 175.328 -0.354 0.000 1.238 481 H CA -2.567 53.138 56.048 -0.572 0.000 1.124 481 H CB -0.734 28.759 29.762 -0.449 0.000 1.866 481 H HN 0.131 nan 8.280 nan 0.000 0.550 482 P HA 0.070 nan 4.420 nan 0.000 0.270 482 P C -0.295 177.166 177.300 0.269 0.000 1.223 482 P CA -0.457 62.664 63.100 0.035 0.000 0.785 482 P CB 0.468 32.214 31.700 0.077 0.000 0.923 483 N N 1.440 120.223 118.700 0.138 0.000 2.671 483 N HA 0.118 4.857 4.740 -0.002 0.000 0.274 483 N C -1.426 174.155 175.510 0.119 0.000 1.188 483 N CA 0.192 53.316 53.050 0.123 0.000 1.065 483 N CB -0.731 37.780 38.487 0.040 0.000 1.415 483 N HN 0.013 nan 8.380 nan 0.000 0.511 484 V N 3.881 123.896 119.914 0.168 0.000 2.483 484 V HA 0.330 4.449 4.120 -0.002 0.000 0.297 484 V C 0.023 176.079 176.094 -0.064 0.000 1.027 484 V CA -1.091 61.196 62.300 -0.022 0.000 0.855 484 V CB 1.720 33.444 31.823 -0.165 0.000 0.995 484 V HN 0.300 nan 8.190 nan 0.000 0.424 485 K N 4.264 124.603 120.400 -0.102 0.000 2.202 485 K HA 0.426 4.745 4.320 -0.002 0.000 0.264 485 K C -2.588 173.927 176.600 -0.142 0.000 1.010 485 K CA -2.197 54.044 56.287 -0.078 0.000 0.940 485 K CB 0.466 32.922 32.500 -0.072 0.000 0.983 485 K HN 0.301 nan 8.250 nan 0.000 0.475 486 P HA 0.042 nan 4.420 nan 0.000 0.267 486 P C 0.270 177.509 177.300 -0.102 0.000 1.200 486 P CA 0.226 63.253 63.100 -0.122 0.000 0.772 486 P CB 0.322 31.944 31.700 -0.130 0.000 0.855 487 M N -0.560 119.000 119.600 -0.066 0.000 2.818 487 M HA -0.291 4.188 4.480 -0.002 0.000 0.194 487 M C 1.101 177.355 176.300 -0.076 0.000 0.586 487 M CA 1.108 56.398 55.300 -0.018 0.000 0.664 487 M CB -2.437 30.170 32.600 0.012 0.000 2.418 487 M HN 0.510 nan 8.290 nan 0.000 0.517 488 A N -0.716 121.992 122.820 -0.187 0.000 1.978 488 A HA -0.132 4.187 4.320 -0.002 0.000 0.220 488 A C 1.403 178.772 177.584 -0.358 0.000 1.170 488 A CA 1.868 53.700 52.037 -0.343 0.000 0.636 488 A CB -0.490 18.163 19.000 -0.578 0.000 0.810 488 A HN 0.648 nan 8.150 nan 0.000 0.448 489 Y N -0.679 119.580 120.300 -0.069 0.000 2.466 489 Y HA 0.505 5.055 4.550 -0.001 0.000 0.272 489 Y C 1.610 177.479 175.900 -0.052 0.000 1.169 489 Y CA -0.405 57.656 58.100 -0.065 0.000 1.285 489 Y CB -0.448 37.967 38.460 -0.075 0.000 1.078 489 Y HN 0.347 nan 8.280 nan 0.000 0.523 490 A N 0.000 122.862 122.820 0.070 0.000 2.254 490 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 490 A CA 0.000 52.059 52.037 0.037 0.000 0.836 490 A CB 0.000 19.022 19.000 0.037 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486