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 1jmc_1_A DATA FIRST_RESID 183 DATA SEQUENCE KVVPIASLTP YQSKWTIcAR VTNKSQIRTW SNSRGEGKLF SLELVDESGE DATA SEQUENCE IRATAFNEQV DKFFPLIEVN KVYYFSKGTL KIANKQFTAV KNDYEMTFNN DATA SEQUENCE ETSVMPcEDD HHLPTVQFDF TGIDDLENKS KDSLVDIIGI CKSYEDATKI DATA SEQUENCE TVRSNNREVA KRNIYLMDTS GKVVTATLWG EDADKFDGSR QPVLAIKGAR DATA SEQUENCE VSDFGGRSLS VLSSSTIIAN PDIPEAYKLR GWFDAEGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 183 K HA 0.000 nan 4.320 nan 0.000 0.191 183 K C 0.000 176.637 176.600 0.062 0.000 0.988 183 K CA 0.000 56.293 56.287 0.009 0.000 0.838 183 K CB 0.000 32.508 32.500 0.013 0.000 1.064 184 V N 6.268 126.227 119.914 0.074 0.000 2.408 184 V HA 0.339 nan 4.120 nan 0.000 0.267 184 V C -0.381 175.770 176.094 0.095 0.000 1.047 184 V CA -0.357 62.019 62.300 0.126 0.000 0.937 184 V CB -0.107 31.818 31.823 0.169 0.000 0.999 184 V HN -0.088 8.134 8.190 0.054 0.000 0.472 185 V N 4.139 124.118 119.914 0.109 0.000 2.850 185 V HA 0.666 nan 4.120 nan 0.000 0.315 185 V C -2.311 173.806 176.094 0.038 0.000 1.064 185 V CA -4.191 58.147 62.300 0.063 0.000 0.979 185 V CB 1.352 33.212 31.823 0.062 0.000 1.039 185 V HN 0.736 9.019 8.190 0.155 0.000 0.452 186 P HA 0.167 nan 4.420 nan 0.000 0.273 186 P C 0.541 177.812 177.300 -0.049 0.000 1.250 186 P CA -0.492 62.601 63.100 -0.011 0.000 0.793 186 P CB 1.083 32.774 31.700 -0.016 0.000 1.011 187 I N 0.513 121.047 120.570 -0.061 0.000 2.439 187 I HA -0.376 nan 4.170 nan 0.000 0.251 187 I C 1.761 177.819 176.117 -0.098 0.000 1.139 187 I CA 3.028 64.261 61.300 -0.113 0.000 1.438 187 I CB -0.172 37.770 38.000 -0.097 0.000 1.085 187 I HN -0.139 8.433 8.210 -0.041 -0.387 0.427 188 A N -0.311 122.473 122.820 -0.059 0.000 2.032 188 A HA -0.250 nan 4.320 nan 0.000 0.221 188 A C 0.675 178.243 177.584 -0.026 0.000 1.165 188 A CA 2.990 55.005 52.037 -0.037 0.000 0.645 188 A CB -0.625 18.358 19.000 -0.027 0.000 0.807 188 A HN 0.176 8.295 8.150 -0.052 0.000 0.453 189 S N -2.978 112.693 115.700 -0.048 0.000 2.486 189 S HA -0.056 nan 4.470 nan 0.000 0.220 189 S C 0.088 174.642 174.600 -0.076 0.000 1.011 189 S CA 0.230 58.408 58.200 -0.037 0.000 0.921 189 S CB 0.690 63.872 63.200 -0.030 0.000 0.785 189 S HN -0.545 7.560 8.310 -0.067 0.164 0.517 190 L N 3.345 124.461 121.223 -0.177 0.000 2.578 190 L HA -0.163 nan 4.340 nan 0.000 0.279 190 L C -1.115 175.609 176.870 -0.243 0.000 1.227 190 L CA 0.980 55.612 54.840 -0.348 0.000 0.900 190 L CB 0.121 41.845 42.059 -0.558 0.000 1.144 190 L HN -0.746 7.217 8.230 -0.161 0.170 0.496 191 T N 4.283 118.646 114.554 -0.319 0.000 2.982 191 T HA 0.443 nan 4.350 nan 0.000 0.321 191 T C -1.411 173.010 174.700 -0.465 0.000 1.229 191 T CA -2.204 59.645 62.100 -0.417 0.000 1.044 191 T CB 2.649 71.520 68.868 0.005 0.000 1.184 191 T HN 0.197 8.236 8.240 -0.335 0.000 0.477 192 P HA -0.115 nan 4.420 nan 0.000 0.226 192 P C -0.515 176.486 177.300 -0.499 0.000 1.146 192 P CA 1.536 64.254 63.100 -0.636 0.000 0.773 192 P CB 0.102 31.329 31.700 -0.789 0.000 0.772 193 Y N -4.270 115.964 120.300 -0.111 0.000 2.490 193 Y HA 0.036 nan 4.550 nan 0.000 0.281 193 Y C -0.051 175.845 175.900 -0.007 0.000 1.174 193 Y CA -0.141 57.933 58.100 -0.044 0.000 1.295 193 Y CB -0.027 38.409 38.460 -0.039 0.000 1.062 193 Y HN -0.535 7.390 8.280 -0.486 0.064 0.522 194 Q N 0.610 120.470 119.800 0.101 0.000 2.483 194 Q HA 0.267 nan 4.340 nan 0.000 0.245 194 Q C -0.468 175.656 176.000 0.208 0.000 0.902 194 Q CA -0.944 54.938 55.803 0.132 0.000 0.767 194 Q CB 0.375 29.193 28.738 0.134 0.000 1.341 194 Q HN -0.876 7.333 8.270 0.028 0.077 0.453 195 S N 4.319 120.099 115.700 0.134 0.000 2.561 195 S HA -0.126 nan 4.470 nan 0.000 0.225 195 S C 0.494 175.063 174.600 -0.053 0.000 0.977 195 S CA 0.774 59.026 58.200 0.088 0.000 0.926 195 S CB 0.159 63.357 63.200 -0.004 0.000 0.769 195 S HN 0.331 8.691 8.310 0.084 0.000 0.533 196 K N 3.219 123.645 120.400 0.044 0.000 2.266 196 K HA 0.058 nan 4.320 nan 0.000 0.274 196 K C -2.099 174.590 176.600 0.147 0.000 1.090 196 K CA -0.657 55.617 56.287 -0.021 0.000 0.925 196 K CB 0.295 32.798 32.500 0.005 0.000 1.225 196 K HN -0.492 8.066 8.250 0.112 -0.241 0.458 197 W N 0.819 122.107 121.300 -0.019 0.000 3.248 197 W HA 0.303 nan 4.660 nan 0.000 0.311 197 W C -2.561 173.958 176.519 0.000 0.000 1.258 197 W CA -1.452 55.889 57.345 -0.007 0.000 1.191 197 W CB 2.345 31.802 29.460 -0.006 0.000 1.389 197 W HN -0.305 7.645 8.180 -0.382 0.000 0.561 198 T N 2.289 117.088 114.554 0.408 0.000 2.861 198 T HA 0.793 nan 4.350 nan 0.000 0.287 198 T C -1.849 173.108 174.700 0.427 0.000 1.003 198 T CA -0.514 61.805 62.100 0.366 0.000 0.977 198 T CB 2.256 71.210 68.868 0.143 0.000 0.996 198 T HN 0.285 8.732 8.240 0.344 0.000 0.448 199 I N -1.884 118.979 120.570 0.489 0.000 2.646 199 I HA 0.864 nan 4.170 nan 0.000 0.299 199 I C -2.062 174.283 176.117 0.380 0.000 1.036 199 I CA -2.795 58.714 61.300 0.350 0.000 1.074 199 I CB 3.285 41.431 38.000 0.244 0.000 1.258 199 I HN 0.697 9.258 8.210 0.585 0.000 0.430 200 c N 5.990 124.733 118.600 0.239 0.000 2.223 200 c HA 0.545 nan 4.570 nan 0.000 0.324 200 c C -0.929 173.225 174.090 0.107 0.000 1.196 200 c CA -1.546 54.831 56.329 0.080 0.000 1.628 200 c CB -1.973 40.505 42.510 -0.054 0.000 2.229 200 c HN 0.548 8.889 8.230 0.185 0.000 0.486 201 A N 9.882 132.832 122.820 0.218 0.000 2.435 201 A HA 0.685 nan 4.320 nan 0.000 0.304 201 A C -2.565 175.167 177.584 0.246 0.000 1.064 201 A CA -1.336 50.829 52.037 0.212 0.000 0.727 201 A CB 3.722 22.863 19.000 0.234 0.000 1.284 201 A HN 0.922 9.258 8.150 0.310 0.000 0.415 202 R N 0.320 120.897 120.500 0.129 0.000 2.474 202 R HA 0.834 nan 4.340 nan 0.000 0.295 202 R C -0.520 175.865 176.300 0.141 0.000 0.980 202 R CA -1.911 54.267 56.100 0.129 0.000 0.934 202 R CB 1.617 31.919 30.300 0.004 0.000 1.101 202 R HN 0.515 8.826 8.270 0.068 0.000 0.469 203 V N 2.636 122.678 119.914 0.214 0.000 2.555 203 V HA 0.267 nan 4.120 nan 0.000 0.286 203 V C 0.398 176.534 176.094 0.070 0.000 1.044 203 V CA 0.846 63.235 62.300 0.148 0.000 1.026 203 V CB -0.797 31.153 31.823 0.211 0.000 0.981 203 V HN 0.314 8.694 8.190 0.316 0.000 0.480 204 T N 3.352 117.921 114.554 0.025 0.000 2.959 204 T HA 0.191 nan 4.350 nan 0.000 0.254 204 T C -0.249 174.456 174.700 0.009 0.000 1.003 204 T CA 0.061 62.162 62.100 0.002 0.000 0.950 204 T CB 1.205 70.046 68.868 -0.045 0.000 1.090 204 T HN 0.940 9.186 8.240 0.011 0.000 0.503 205 N N 1.397 120.105 118.700 0.014 0.000 2.503 205 N HA 0.127 nan 4.740 nan 0.000 0.287 205 N C -2.559 172.976 175.510 0.040 0.000 1.096 205 N CA 0.254 53.319 53.050 0.025 0.000 0.936 205 N CB 2.691 41.186 38.487 0.012 0.000 1.570 205 N HN -0.655 7.730 8.380 0.008 0.000 0.504 206 K N 4.319 124.753 120.400 0.056 0.000 2.292 206 K HA 0.418 nan 4.320 nan 0.000 0.257 206 K C -1.129 175.543 176.600 0.121 0.000 0.940 206 K CA -1.954 54.389 56.287 0.093 0.000 0.811 206 K CB 2.666 35.175 32.500 0.014 0.000 1.120 206 K HN 0.076 8.354 8.250 0.048 0.000 0.428 207 S N 5.449 121.270 115.700 0.202 0.000 2.681 207 S HA 0.135 nan 4.470 nan 0.000 0.270 207 S C -0.517 174.253 174.600 0.282 0.000 1.209 207 S CA -0.358 57.956 58.200 0.191 0.000 0.988 207 S CB 1.783 65.073 63.200 0.148 0.000 1.006 207 S HN 1.002 9.355 8.310 0.254 0.109 0.558 208 Q N -0.644 119.283 119.800 0.212 0.000 2.256 208 Q HA 0.053 nan 4.340 nan 0.000 0.232 208 Q C -0.842 175.216 176.000 0.097 0.000 0.965 208 Q CA -0.582 55.345 55.803 0.206 0.000 0.908 208 Q CB 1.285 30.089 28.738 0.110 0.000 1.209 208 Q HN 0.084 8.442 8.270 0.147 0.000 0.489 209 I N 0.906 121.380 120.570 -0.161 0.000 2.598 209 I HA -0.183 nan 4.170 nan 0.000 0.284 209 I C -0.385 175.707 176.117 -0.041 0.000 1.140 209 I CA 0.874 62.086 61.300 -0.147 0.000 1.420 209 I CB -0.033 37.734 38.000 -0.388 0.000 1.387 209 I HN 0.171 8.119 8.210 -0.437 0.000 0.553 210 R N 8.039 128.560 120.500 0.036 0.000 2.561 210 R HA 0.427 nan 4.340 nan 0.000 0.297 210 R C -1.149 175.234 176.300 0.137 0.000 0.969 210 R CA -1.366 54.772 56.100 0.062 0.000 0.879 210 R CB 4.121 34.460 30.300 0.065 0.000 1.178 210 R HN 0.535 8.846 8.270 0.067 0.000 0.445 211 T N 0.691 115.303 114.554 0.096 0.000 2.909 211 T HA 0.581 nan 4.350 nan 0.000 0.289 211 T C -0.768 174.055 174.700 0.204 0.000 1.005 211 T CA -1.379 60.778 62.100 0.095 0.000 1.084 211 T CB 0.220 69.071 68.868 -0.029 0.000 0.975 211 T HN 0.161 8.428 8.240 0.044 0.000 0.509 212 W N 2.690 123.993 121.300 0.005 0.000 2.975 212 W HA 0.449 nan 4.660 nan 0.000 0.342 212 W C -2.685 173.830 176.519 -0.007 0.000 1.168 212 W CA -2.223 55.120 57.345 -0.004 0.000 1.141 212 W CB 1.947 31.408 29.460 0.001 0.000 1.445 212 W HN 0.868 8.991 8.180 0.081 0.105 0.560 213 S N 1.880 117.611 115.700 0.052 0.000 2.584 213 S HA 0.411 nan 4.470 nan 0.000 0.280 213 S C -1.694 172.965 174.600 0.099 0.000 1.162 213 S CA -0.679 57.486 58.200 -0.057 0.000 0.951 213 S CB 0.450 63.589 63.200 -0.101 0.000 1.108 213 S HN -0.110 8.326 8.310 0.210 0.000 0.464 214 N N 5.681 124.456 118.700 0.126 0.000 3.364 214 N HA 0.224 nan 4.740 nan 0.000 0.294 214 N C -1.231 174.328 175.510 0.082 0.000 1.562 214 N CA -0.540 52.582 53.050 0.120 0.000 0.862 214 N CB 0.484 39.072 38.487 0.168 0.000 1.691 214 N HN 0.557 8.981 8.380 0.074 0.000 0.572 215 S N -1.582 114.155 115.700 0.062 0.000 3.397 215 S HA -0.033 nan 4.470 nan 0.000 0.242 215 S C 0.070 174.696 174.600 0.044 0.000 1.173 215 S CA 1.555 59.779 58.200 0.041 0.000 1.225 215 S CB -0.833 62.385 63.200 0.030 0.000 1.188 215 S HN 0.140 8.486 8.310 0.060 0.000 0.459 216 R N -1.603 118.933 120.500 0.061 0.000 2.113 216 R HA 0.009 nan 4.340 nan 0.000 0.031 216 R C -0.753 175.606 176.300 0.099 0.000 0.819 216 R CA 0.430 56.571 56.100 0.068 0.000 3.350 216 R CB 1.666 32.009 30.300 0.071 0.000 0.923 216 R HN 0.387 8.662 8.270 0.057 0.029 0.559 217 G N -1.974 106.925 108.800 0.165 0.000 2.606 217 G HA2 0.175 nan 3.960 nan 0.000 0.300 217 G HA3 0.175 nan 3.960 nan 0.000 0.300 217 G C -3.287 171.609 174.900 -0.007 0.000 1.360 217 G CA 0.236 45.446 45.100 0.183 0.000 0.783 217 G HN 0.032 8.596 8.290 0.181 -0.165 0.484 218 E N -1.397 118.599 120.200 -0.339 0.000 2.392 218 E HA 0.619 nan 4.350 nan 0.000 0.279 218 E C -1.172 174.665 176.600 -1.271 0.000 0.964 218 E CA -1.317 54.631 56.400 -0.754 0.000 0.777 218 E CB 3.460 32.941 29.700 -0.365 0.000 1.249 218 E HN -0.085 8.174 8.360 -0.168 0.000 0.449 219 G N 1.317 109.231 108.800 -1.477 0.000 2.368 219 G HA2 -0.076 nan 3.960 nan 0.000 0.302 219 G HA3 -0.076 nan 3.960 nan 0.000 0.302 219 G C -2.862 171.538 174.900 -0.834 0.000 1.329 219 G CA 0.388 44.723 45.100 -1.275 0.000 0.935 219 G HN -0.039 7.577 8.290 -1.124 0.000 0.590 220 K N -2.274 118.071 120.400 -0.093 0.000 2.444 220 K HA 1.113 nan 4.320 nan 0.000 0.252 220 K C -1.709 175.181 176.600 0.484 0.000 0.993 220 K CA -2.185 54.251 56.287 0.247 0.000 0.847 220 K CB 4.221 36.766 32.500 0.075 0.000 1.340 220 K HN 0.611 9.203 8.250 -0.001 -0.343 0.446 221 L N -6.131 115.261 121.223 0.282 0.000 2.671 221 L HA 0.936 nan 4.340 nan 0.000 0.259 221 L C -2.388 174.492 176.870 0.017 0.000 1.021 221 L CA -0.332 54.498 54.840 -0.016 0.000 0.871 221 L CB 4.031 45.837 42.059 -0.423 0.000 1.472 221 L HN 0.568 8.946 8.230 0.248 0.000 0.410 222 F N -4.327 115.502 119.950 -0.201 0.000 2.599 222 F HA 0.850 nan 4.527 nan 0.000 0.311 222 F C -2.648 173.017 175.800 -0.225 0.000 1.076 222 F CA -1.994 55.937 58.000 -0.115 0.000 0.937 222 F CB 3.374 42.436 39.000 0.102 0.000 1.282 222 F HN 0.498 8.530 8.300 -0.448 0.000 0.460 223 S N -0.547 115.067 115.700 -0.143 0.000 2.600 223 S HA 0.944 nan 4.470 nan 0.000 0.300 223 S C -1.562 173.000 174.600 -0.062 0.000 1.087 223 S CA -1.911 56.120 58.200 -0.282 0.000 0.965 223 S CB 2.660 65.723 63.200 -0.229 0.000 1.089 223 S HN 0.837 9.217 8.310 0.117 0.000 0.496 224 L N -0.800 120.338 121.223 -0.141 0.000 2.333 224 L HA 0.780 nan 4.340 nan 0.000 0.263 224 L C -1.339 175.476 176.870 -0.091 0.000 1.014 224 L CA -1.050 53.752 54.840 -0.062 0.000 0.820 224 L CB 3.580 45.579 42.059 -0.101 0.000 1.352 224 L HN 0.955 9.040 8.230 -0.242 0.000 0.421 225 E N -0.573 119.589 120.200 -0.063 0.000 2.199 225 E HA 0.739 nan 4.350 nan 0.000 0.265 225 E C -1.410 175.140 176.600 -0.084 0.000 0.882 225 E CA -0.976 55.375 56.400 -0.082 0.000 0.759 225 E CB 2.858 32.519 29.700 -0.064 0.000 1.148 225 E HN 0.511 8.755 8.360 -0.030 0.099 0.412 226 L N 2.378 123.531 121.223 -0.116 0.000 2.334 226 L HA 0.953 nan 4.340 nan 0.000 0.270 226 L C -1.472 175.351 176.870 -0.079 0.000 1.018 226 L CA -1.395 53.384 54.840 -0.102 0.000 0.811 226 L CB 2.525 44.468 42.059 -0.192 0.000 1.271 226 L HN 0.951 8.994 8.230 -0.133 0.107 0.443 227 V N 0.793 120.679 119.914 -0.046 0.000 2.777 227 V HA 0.637 nan 4.120 nan 0.000 0.306 227 V C -2.489 173.591 176.094 -0.024 0.000 1.112 227 V CA -1.334 60.935 62.300 -0.051 0.000 0.917 227 V CB 3.894 35.675 31.823 -0.071 0.000 1.018 227 V HN 0.361 8.542 8.190 -0.015 0.000 0.426 228 D N 6.979 127.364 120.400 -0.026 0.000 2.712 228 D HA 0.396 nan 4.640 nan 0.000 0.252 228 D C 0.088 176.376 176.300 -0.019 0.000 1.123 228 D CA -0.873 53.118 54.000 -0.014 0.000 1.109 228 D CB 1.964 42.765 40.800 0.001 0.000 1.313 228 D HN 0.848 9.195 8.370 -0.039 0.000 0.629 229 E N -2.838 117.356 120.200 -0.009 0.000 2.204 229 E HA -0.308 nan 4.350 nan 0.000 0.195 229 E C 0.244 176.836 176.600 -0.013 0.000 0.990 229 E CA 2.762 59.159 56.400 -0.005 0.000 0.821 229 E CB -0.560 29.142 29.700 0.003 0.000 0.750 229 E HN 0.464 8.821 8.360 -0.004 0.000 0.477 230 S N -1.070 114.619 115.700 -0.019 0.000 2.439 230 S HA 0.011 nan 4.470 nan 0.000 0.224 230 S C 0.358 174.937 174.600 -0.035 0.000 1.029 230 S CA 0.432 58.617 58.200 -0.024 0.000 0.946 230 S CB 1.502 64.688 63.200 -0.024 0.000 0.797 230 S HN -0.462 7.966 8.310 -0.018 -0.129 0.504 231 G N 0.514 109.288 108.800 -0.043 0.000 2.341 231 G HA2 0.194 nan 3.960 nan 0.000 0.299 231 G HA3 0.194 nan 3.960 nan 0.000 0.299 231 G C -3.328 171.532 174.900 -0.067 0.000 1.274 231 G CA 0.670 45.736 45.100 -0.057 0.000 0.853 231 G HN -0.569 7.888 8.290 -0.039 -0.191 0.493 232 E N -1.869 118.283 120.200 -0.080 0.000 2.416 232 E HA 0.874 nan 4.350 nan 0.000 0.273 232 E C -2.078 174.466 176.600 -0.093 0.000 0.935 232 E CA -2.003 54.343 56.400 -0.090 0.000 0.784 232 E CB 4.143 33.781 29.700 -0.104 0.000 1.301 232 E HN 0.129 8.442 8.360 -0.078 0.000 0.454 233 I N -0.646 119.862 120.570 -0.103 0.000 2.787 233 I HA 0.279 nan 4.170 nan 0.000 0.294 233 I C -2.654 173.398 176.117 -0.107 0.000 1.365 233 I CA -0.999 60.240 61.300 -0.101 0.000 1.029 233 I CB 4.429 42.359 38.000 -0.115 0.000 1.313 233 I HN 0.369 8.515 8.210 -0.106 0.000 0.431 234 R N 7.313 127.762 120.500 -0.085 0.000 2.308 234 R HA 0.502 nan 4.340 nan 0.000 0.305 234 R C -1.975 174.268 176.300 -0.095 0.000 1.053 234 R CA -0.664 55.382 56.100 -0.090 0.000 0.957 234 R CB 1.487 31.748 30.300 -0.066 0.000 1.022 234 R HN 0.595 8.824 8.270 -0.068 0.000 0.461 235 A N 6.778 129.515 122.820 -0.139 0.000 2.355 235 A HA 0.837 nan 4.320 nan 0.000 0.317 235 A C -2.374 175.030 177.584 -0.301 0.000 1.094 235 A CA -1.450 50.512 52.037 -0.126 0.000 0.764 235 A CB 3.577 22.537 19.000 -0.067 0.000 1.230 235 A HN 0.766 8.818 8.150 -0.163 0.000 0.448 236 T N 3.698 118.054 114.554 -0.329 0.000 2.841 236 T HA 0.761 nan 4.350 nan 0.000 0.285 236 T C -1.897 172.324 174.700 -0.798 0.000 0.991 236 T CA -0.867 60.859 62.100 -0.622 0.000 0.966 236 T CB 1.970 70.525 68.868 -0.521 0.000 0.962 236 T HN 0.909 8.958 8.240 -0.138 0.108 0.438 237 A N 5.448 127.548 122.820 -1.200 0.000 2.317 237 A HA 0.734 nan 4.320 nan 0.000 0.327 237 A C -2.467 174.744 177.584 -0.622 0.000 1.178 237 A CA -1.968 49.542 52.037 -0.878 0.000 0.817 237 A CB 2.599 20.962 19.000 -1.062 0.000 1.189 237 A HN 0.603 7.879 8.150 -1.456 0.000 0.489 238 F N 0.335 120.269 119.950 -0.027 0.000 2.480 238 F HA 0.482 nan 4.527 nan 0.000 0.329 238 F C 0.139 176.030 175.800 0.152 0.000 1.091 238 F CA -0.878 57.189 58.000 0.111 0.000 0.972 238 F CB 2.932 42.025 39.000 0.155 0.000 1.150 238 F HN 0.133 8.559 8.300 0.211 0.000 0.467 239 N N 1.241 120.153 118.700 0.354 0.000 2.468 239 N HA -0.567 nan 4.740 nan 0.000 0.161 239 N C 1.888 177.500 175.510 0.169 0.000 0.341 239 N CA 3.450 56.627 53.050 0.211 0.000 1.610 239 N CB -1.310 37.283 38.487 0.177 0.000 1.308 239 N HN 0.880 9.393 8.380 0.416 0.116 0.404 240 E N 0.983 121.281 120.200 0.164 0.000 2.216 240 E HA -0.216 nan 4.350 nan 0.000 0.192 240 E C 2.390 179.082 176.600 0.153 0.000 0.988 240 E CA 2.413 58.887 56.400 0.124 0.000 0.834 240 E CB -0.236 29.525 29.700 0.100 0.000 0.772 240 E HN -0.146 8.294 8.360 0.200 0.040 0.479 241 Q N -0.657 119.292 119.800 0.249 0.000 2.096 241 Q HA -0.128 nan 4.340 nan 0.000 0.197 241 Q C 2.415 178.671 176.000 0.426 0.000 0.964 241 Q CA 2.840 58.874 55.803 0.385 0.000 0.838 241 Q CB -0.387 28.688 28.738 0.562 0.000 0.906 241 Q HN 0.078 8.507 8.270 0.264 0.000 0.444 242 V N 0.860 120.993 119.914 0.364 0.000 2.370 242 V HA -0.509 nan 4.120 nan 0.000 0.252 242 V C 2.152 178.439 176.094 0.321 0.000 1.068 242 V CA 4.186 66.776 62.300 0.483 0.000 1.061 242 V CB -1.030 30.986 31.823 0.322 0.000 0.656 242 V HN -0.451 7.800 8.190 0.283 0.109 0.455 243 D N -1.568 118.938 120.400 0.177 0.000 2.103 243 D HA -0.122 nan 4.640 nan 0.000 0.199 243 D C 1.900 178.224 176.300 0.040 0.000 0.978 243 D CA 2.693 56.745 54.000 0.085 0.000 0.829 243 D CB -0.428 40.397 40.800 0.041 0.000 0.981 243 D HN -0.518 7.955 8.370 0.166 -0.004 0.464 244 K N -1.163 119.213 120.400 -0.041 0.000 2.001 244 K HA -0.206 nan 4.320 nan 0.000 0.214 244 K C 1.815 178.251 176.600 -0.274 0.000 1.050 244 K CA 2.397 58.495 56.287 -0.314 0.000 0.934 244 K CB 0.232 32.310 32.500 -0.702 0.000 0.718 244 K HN -0.665 7.585 8.250 0.000 0.000 0.443 245 F N -4.664 115.440 119.950 0.257 0.000 2.678 245 F HA 0.030 nan 4.527 nan 0.000 0.291 245 F C 1.543 177.430 175.800 0.145 0.000 1.123 245 F CA 0.596 58.761 58.000 0.276 0.000 1.395 245 F CB 0.723 39.994 39.000 0.452 0.000 1.121 245 F HN 0.073 8.411 8.300 0.272 0.125 0.592 246 F N 2.153 122.121 119.950 0.030 0.000 2.154 246 F HA -0.223 nan 4.527 nan 0.000 0.301 246 F C -2.045 173.605 175.800 -0.250 0.000 1.087 246 F CA 5.701 63.394 58.000 -0.511 0.000 1.274 246 F CB -1.666 37.048 39.000 -0.477 0.000 1.009 246 F HN -0.198 8.243 8.300 0.404 0.101 0.485 247 P HA 0.114 nan 4.420 nan 0.000 0.272 247 P C -0.992 176.287 177.300 -0.036 0.000 1.408 247 P CA 0.715 63.782 63.100 -0.055 0.000 0.996 247 P CB -0.493 31.237 31.700 0.051 0.000 1.481 248 L N -3.460 117.762 121.223 -0.003 0.000 2.858 248 L HA 0.234 nan 4.340 nan 0.000 0.251 248 L C -1.209 175.664 176.870 0.006 0.000 1.149 248 L CA -0.098 54.779 54.840 0.063 0.000 0.955 248 L CB 1.256 43.408 42.059 0.154 0.000 1.289 248 L HN -0.042 7.995 8.230 0.003 0.195 0.542 249 I N -0.787 119.715 120.570 -0.114 0.000 2.468 249 I HA 0.096 nan 4.170 nan 0.000 0.285 249 I C -2.417 173.642 176.117 -0.098 0.000 1.039 249 I CA -0.871 60.294 61.300 -0.225 0.000 1.074 249 I CB 1.990 39.854 38.000 -0.226 0.000 1.228 249 I HN -0.939 7.170 8.210 -0.167 0.000 0.436 250 E N 5.093 125.368 120.200 0.124 0.000 2.336 250 E HA 0.295 nan 4.350 nan 0.000 0.267 250 E C -0.958 175.720 176.600 0.131 0.000 0.906 250 E CA -2.347 54.083 56.400 0.050 0.000 0.781 250 E CB 2.576 32.285 29.700 0.016 0.000 1.261 250 E HN 0.330 8.935 8.360 0.409 0.000 0.436 251 V N 0.130 120.080 119.914 0.060 0.000 2.715 251 V HA -0.142 nan 4.120 nan 0.000 0.299 251 V C -0.267 175.869 176.094 0.069 0.000 1.054 251 V CA 1.002 63.346 62.300 0.073 0.000 1.077 251 V CB -1.060 30.787 31.823 0.041 0.000 0.972 251 V HN 0.413 8.610 8.190 0.012 0.000 0.484 252 N N 0.910 119.651 118.700 0.069 0.000 2.962 252 N HA -0.345 nan 4.740 nan 0.000 0.206 252 N C -0.809 174.708 175.510 0.012 0.000 0.907 252 N CA 2.142 55.214 53.050 0.036 0.000 1.029 252 N CB -0.758 37.745 38.487 0.027 0.000 1.009 252 N HN 0.721 9.031 8.380 0.080 0.117 0.587 253 K N -0.821 119.603 120.400 0.042 0.000 2.098 253 K HA 0.259 nan 4.320 nan 0.000 0.244 253 K C -1.289 175.218 176.600 -0.154 0.000 1.014 253 K CA -0.345 55.883 56.287 -0.099 0.000 0.917 253 K CB 1.396 33.786 32.500 -0.182 0.000 1.072 253 K HN -0.788 7.442 8.250 0.120 0.092 0.477 254 V N -0.980 118.692 119.914 -0.403 0.000 2.417 254 V HA 0.704 nan 4.120 nan 0.000 0.291 254 V C -0.593 175.175 176.094 -0.543 0.000 1.024 254 V CA -1.158 60.963 62.300 -0.298 0.000 0.861 254 V CB 0.247 31.928 31.823 -0.237 0.000 0.985 254 V HN 0.254 8.155 8.190 -0.483 0.000 0.436 255 Y N 4.314 124.552 120.300 -0.103 0.000 2.545 255 Y HA 0.558 nan 4.550 nan 0.000 0.348 255 Y C -1.051 174.631 175.900 -0.363 0.000 1.002 255 Y CA -2.428 55.486 58.100 -0.309 0.000 1.039 255 Y CB 4.434 42.569 38.460 -0.541 0.000 1.271 255 Y HN 0.987 9.413 8.280 0.243 0.000 0.467 256 Y N -1.169 119.073 120.300 -0.096 0.000 2.393 256 Y HA 0.069 nan 4.550 nan 0.000 0.338 256 Y C -0.487 175.207 175.900 -0.343 0.000 1.029 256 Y CA 0.409 58.455 58.100 -0.090 0.000 1.239 256 Y CB -0.114 38.328 38.460 -0.031 0.000 1.170 256 Y HN 0.635 8.833 8.280 0.018 0.092 0.515 257 F N 4.549 124.654 119.950 0.258 0.000 2.444 257 F HA 0.392 nan 4.527 nan 0.000 0.342 257 F C -1.004 174.847 175.800 0.085 0.000 1.121 257 F CA -1.013 57.050 58.000 0.105 0.000 0.997 257 F CB 2.480 41.575 39.000 0.159 0.000 1.130 257 F HN 0.397 8.984 8.300 0.478 0.000 0.454 258 S N 2.377 118.003 115.700 -0.123 0.000 2.774 258 S HA 0.378 nan 4.470 nan 0.000 0.297 258 S C -1.415 172.698 174.600 -0.811 0.000 1.143 258 S CA -0.633 57.325 58.200 -0.404 0.000 1.090 258 S CB 0.657 63.716 63.200 -0.234 0.000 1.019 258 S HN 0.730 8.917 8.310 -0.204 0.000 0.482 259 K N 5.102 124.464 120.400 -1.729 0.000 7.179 259 K HA -0.332 nan 4.320 nan 0.000 0.702 259 K C -2.006 174.094 176.600 -0.834 0.000 2.556 259 K CA 0.534 55.950 56.287 -1.452 0.000 1.884 259 K CB -0.155 31.913 32.500 -0.719 0.000 2.172 259 K HN 0.048 6.822 8.250 -2.461 0.000 0.261 260 G N 0.607 109.195 108.800 -0.353 0.000 2.753 260 G HA2 0.563 nan 3.960 nan 0.000 0.303 260 G HA3 0.563 nan 3.960 nan 0.000 0.303 260 G C -1.934 173.044 174.900 0.130 0.000 1.242 260 G CA -0.133 44.964 45.100 -0.006 0.000 0.810 260 G HN 0.109 8.234 8.290 -0.274 0.000 0.515 261 T N 3.008 117.665 114.554 0.172 0.000 2.779 261 T HA 0.386 nan 4.350 nan 0.000 0.280 261 T C -0.845 173.927 174.700 0.121 0.000 0.987 261 T CA -0.197 61.978 62.100 0.126 0.000 0.966 261 T CB 1.039 69.964 68.868 0.094 0.000 0.933 261 T HN 0.329 8.661 8.240 0.206 0.031 0.442 262 L N 5.073 126.328 121.223 0.052 0.000 2.329 262 L HA 0.697 nan 4.340 nan 0.000 0.279 262 L C -1.343 175.483 176.870 -0.074 0.000 1.014 262 L CA -0.705 54.114 54.840 -0.036 0.000 0.814 262 L CB 1.851 43.790 42.059 -0.199 0.000 1.257 262 L HN 0.395 8.647 8.230 0.037 0.000 0.424 263 K N 1.188 121.602 120.400 0.024 0.000 2.658 263 K HA 0.174 nan 4.320 nan 0.000 0.293 263 K C -1.929 174.821 176.600 0.249 0.000 1.026 263 K CA -1.838 54.501 56.287 0.086 0.000 0.871 263 K CB 3.123 35.641 32.500 0.030 0.000 1.524 263 K HN 0.214 8.509 8.250 0.075 0.000 0.400 264 I N -0.673 120.039 120.570 0.238 0.000 2.989 264 I HA -0.391 nan 4.170 nan 0.000 0.311 264 I C -0.250 175.898 176.117 0.052 0.000 1.221 264 I CA 1.390 62.759 61.300 0.115 0.000 1.449 264 I CB -0.473 37.562 38.000 0.057 0.000 1.325 264 I HN 0.079 8.399 8.210 0.183 0.000 0.557 265 A N 7.509 130.323 122.820 -0.011 0.000 2.425 265 A HA 0.002 nan 4.320 nan 0.000 0.249 265 A C -1.020 176.565 177.584 0.002 0.000 1.084 265 A CA -0.414 51.620 52.037 -0.006 0.000 0.781 265 A CB 0.660 19.633 19.000 -0.045 0.000 1.019 265 A HN 0.409 8.385 8.150 -0.084 0.123 0.490 266 N N 3.183 121.908 118.700 0.042 0.000 2.508 266 N HA -0.036 nan 4.740 nan 0.000 0.253 266 N C 1.019 176.538 175.510 0.016 0.000 1.145 266 N CA -0.435 52.654 53.050 0.064 0.000 0.973 266 N CB -0.049 38.561 38.487 0.205 0.000 1.305 266 N HN -0.048 8.551 8.380 0.056 -0.185 0.506 267 K N 5.648 126.019 120.400 -0.048 0.000 2.113 267 K HA -0.393 nan 4.320 nan 0.000 0.208 267 K C 1.959 178.471 176.600 -0.146 0.000 1.047 267 K CA 2.642 58.880 56.287 -0.081 0.000 0.928 267 K CB -0.495 31.953 32.500 -0.086 0.000 0.716 267 K HN -0.173 8.021 8.250 -0.045 0.029 0.446 268 Q N -1.204 118.437 119.800 -0.265 0.000 2.156 268 Q HA -0.274 nan 4.340 nan 0.000 0.211 268 Q C 1.400 177.034 176.000 -0.611 0.000 0.995 268 Q CA 2.705 58.180 55.803 -0.547 0.000 0.877 268 Q CB -0.280 27.900 28.738 -0.929 0.000 0.920 268 Q HN 0.318 8.459 8.270 -0.215 0.000 0.416 269 F N -5.969 113.963 119.950 -0.029 0.000 2.678 269 F HA 0.183 nan 4.527 nan 0.000 0.305 269 F C -0.582 175.200 175.800 -0.031 0.000 1.090 269 F CA -0.479 57.503 58.000 -0.030 0.000 1.272 269 F CB 1.053 40.031 39.000 -0.038 0.000 1.060 269 F HN -0.665 7.395 8.300 -0.133 0.161 0.576 270 T N -1.770 112.820 114.554 0.061 0.000 2.907 270 T HA 0.313 nan 4.350 nan 0.000 0.292 270 T C -0.683 174.014 174.700 -0.005 0.000 1.043 270 T CA -2.148 59.970 62.100 0.029 0.000 1.003 270 T CB 2.291 71.165 68.868 0.010 0.000 1.084 270 T HN -0.696 7.436 8.240 0.005 0.111 0.483 271 A N 2.217 125.037 122.820 -0.001 0.000 2.238 271 A HA 0.248 nan 4.320 nan 0.000 0.210 271 A C -0.803 176.759 177.584 -0.038 0.000 1.179 271 A CA 0.772 52.802 52.037 -0.011 0.000 0.827 271 A CB 0.747 19.754 19.000 0.012 0.000 0.856 271 A HN 0.437 8.595 8.150 0.013 0.000 0.488 272 V N -2.050 117.837 119.914 -0.043 0.000 2.715 272 V HA -0.123 nan 4.120 nan 0.000 0.299 272 V C 0.047 176.098 176.094 -0.072 0.000 1.054 272 V CA -0.308 61.953 62.300 -0.065 0.000 1.077 272 V CB -0.523 31.262 31.823 -0.064 0.000 0.972 272 V HN -0.446 7.651 8.190 -0.029 0.075 0.484 273 K N 7.659 128.008 120.400 -0.084 0.000 2.291 273 K HA 0.174 nan 4.320 nan 0.000 0.242 273 K C -1.731 174.816 176.600 -0.089 0.000 1.098 273 K CA -0.854 55.382 56.287 -0.085 0.000 1.036 273 K CB -0.709 31.739 32.500 -0.086 0.000 1.655 273 K HN 0.195 8.646 8.250 -0.092 -0.256 0.432 274 N N 1.711 120.352 118.700 -0.099 0.000 2.598 274 N HA 0.129 nan 4.740 nan 0.000 0.263 274 N C -1.511 173.892 175.510 -0.179 0.000 1.254 274 N CA -0.602 52.377 53.050 -0.118 0.000 0.863 274 N CB 1.815 40.249 38.487 -0.087 0.000 1.586 274 N HN -0.498 7.824 8.380 -0.096 0.000 0.491 275 D N 0.684 120.901 120.400 -0.306 0.000 2.183 275 D HA 0.053 nan 4.640 nan 0.000 0.203 275 D C 0.446 176.372 176.300 -0.624 0.000 0.969 275 D CA 2.752 56.435 54.000 -0.527 0.000 0.842 275 D CB 0.711 41.023 40.800 -0.814 0.000 0.957 275 D HN 0.295 8.498 8.370 -0.278 0.000 0.484 276 Y N -2.083 118.184 120.300 -0.056 0.000 2.782 276 Y HA 0.549 nan 4.550 nan 0.000 0.329 276 Y C -1.568 174.295 175.900 -0.063 0.000 1.192 276 Y CA -1.755 56.307 58.100 -0.062 0.000 1.216 276 Y CB 3.243 41.650 38.460 -0.087 0.000 1.447 276 Y HN -0.539 7.822 8.280 -0.285 -0.252 0.616 277 E N -2.871 117.419 120.200 0.150 0.000 2.597 277 E HA 0.311 nan 4.350 nan 0.000 0.310 277 E C -2.329 174.310 176.600 0.065 0.000 0.970 277 E CA -0.280 56.156 56.400 0.059 0.000 0.819 277 E CB 3.787 33.516 29.700 0.048 0.000 1.267 277 E HN -0.159 8.331 8.360 0.216 0.000 0.411 278 M N 5.374 125.003 119.600 0.049 0.000 2.367 278 M HA 0.620 nan 4.480 nan 0.000 0.339 278 M C -2.087 174.302 176.300 0.149 0.000 1.177 278 M CA -1.083 54.284 55.300 0.111 0.000 1.068 278 M CB 3.566 36.249 32.600 0.139 0.000 1.602 278 M HN 0.507 8.806 8.290 0.014 0.000 0.457 279 T N 6.589 121.277 114.554 0.224 0.000 2.879 279 T HA 0.561 nan 4.350 nan 0.000 0.290 279 T C -0.794 174.141 174.700 0.393 0.000 0.993 279 T CA -0.269 61.997 62.100 0.277 0.000 0.975 279 T CB 1.924 70.944 68.868 0.253 0.000 0.981 279 T HN 0.338 8.687 8.240 0.218 0.022 0.439 280 F N 6.132 126.114 119.950 0.053 0.000 2.535 280 F HA 0.036 nan 4.527 nan 0.000 0.332 280 F C -0.168 175.701 175.800 0.115 0.000 1.208 280 F CA -0.733 57.302 58.000 0.058 0.000 1.330 280 F CB 0.542 39.560 39.000 0.030 0.000 1.167 280 F HN 0.361 8.934 8.300 0.455 0.000 0.597 281 N N -1.270 117.574 118.700 0.240 0.000 3.204 281 N HA 0.127 nan 4.740 nan 0.000 0.285 281 N C 0.714 176.331 175.510 0.178 0.000 1.536 281 N CA -1.066 52.096 53.050 0.188 0.000 0.832 281 N CB 1.599 40.144 38.487 0.097 0.000 1.645 281 N HN 0.394 8.852 8.380 0.130 0.000 0.586 282 N N -1.573 117.206 118.700 0.131 0.000 2.184 282 N HA -0.358 nan 4.740 nan 0.000 0.190 282 N C 0.252 175.802 175.510 0.066 0.000 1.011 282 N CA 2.960 56.071 53.050 0.101 0.000 0.867 282 N CB -1.010 37.514 38.487 0.061 0.000 0.993 282 N HN 0.281 8.733 8.380 0.119 0.000 0.433 283 E N -1.673 118.537 120.200 0.017 0.000 2.216 283 E HA 0.046 nan 4.350 nan 0.000 0.192 283 E C -0.260 176.283 176.600 -0.096 0.000 0.988 283 E CA -0.342 56.028 56.400 -0.050 0.000 0.834 283 E CB -0.040 29.601 29.700 -0.098 0.000 0.772 283 E HN -0.412 8.092 8.360 0.020 -0.131 0.479 284 T N 2.414 116.910 114.554 -0.098 0.000 2.908 284 T HA -0.125 nan 4.350 nan 0.000 0.301 284 T C -0.435 174.210 174.700 -0.091 0.000 1.019 284 T CA 1.741 63.685 62.100 -0.259 0.000 1.152 284 T CB -0.155 68.383 68.868 -0.551 0.000 0.966 284 T HN -0.572 7.617 8.240 -0.026 0.036 0.540 285 S N 5.768 121.356 115.700 -0.186 0.000 2.532 285 S HA 0.381 nan 4.470 nan 0.000 0.301 285 S C -1.503 172.996 174.600 -0.168 0.000 1.083 285 S CA -1.341 56.829 58.200 -0.049 0.000 1.025 285 S CB 2.545 65.708 63.200 -0.061 0.000 1.056 285 S HN 0.220 8.351 8.310 -0.298 0.000 0.494 286 V N 3.441 123.330 119.914 -0.042 0.000 2.439 286 V HA 0.373 nan 4.120 nan 0.000 0.277 286 V C -0.873 175.222 176.094 0.001 0.000 1.008 286 V CA -0.716 61.462 62.300 -0.203 0.000 0.846 286 V CB 0.345 31.984 31.823 -0.305 0.000 1.031 286 V HN 0.505 8.810 8.190 0.192 0.000 0.441 287 M N 6.667 126.292 119.600 0.042 0.000 2.478 287 M HA 0.558 nan 4.480 nan 0.000 0.327 287 M C -2.604 173.842 176.300 0.243 0.000 1.187 287 M CA -2.854 52.545 55.300 0.166 0.000 1.022 287 M CB 2.704 35.395 32.600 0.151 0.000 1.629 287 M HN 0.144 8.428 8.290 -0.009 0.000 0.461 288 P HA 0.122 nan 4.420 nan 0.000 0.281 288 P C -1.951 175.309 177.300 -0.068 0.000 1.252 288 P CA -0.241 62.860 63.100 0.002 0.000 0.778 288 P CB 0.039 31.721 31.700 -0.030 0.000 0.895 289 c N 5.576 123.969 118.600 -0.345 0.000 2.401 289 c HA 0.273 nan 4.570 nan 0.000 0.356 289 c C -1.302 172.604 174.090 -0.306 0.000 1.192 289 c CA -2.851 53.150 56.329 -0.548 0.000 2.028 289 c CB 2.630 44.492 42.510 -1.080 0.000 2.344 289 c HN 0.487 8.336 8.230 -0.442 0.116 0.525 290 E N 2.106 122.186 120.200 -0.199 0.000 2.194 290 E HA -0.058 nan 4.350 nan 0.000 0.284 290 E C -0.923 175.587 176.600 -0.150 0.000 1.035 290 E CA -0.820 55.502 56.400 -0.129 0.000 0.836 290 E CB 0.428 30.084 29.700 -0.074 0.000 1.070 290 E HN 0.259 8.489 8.360 -0.217 0.000 0.401 291 D N 6.407 126.718 120.400 -0.148 0.000 2.688 291 D HA -0.028 nan 4.640 nan 0.000 0.228 291 D C -0.771 175.483 176.300 -0.077 0.000 1.116 291 D CA -0.530 53.388 54.000 -0.137 0.000 1.023 291 D CB -0.726 39.986 40.800 -0.147 0.000 1.100 291 D HN 0.517 8.802 8.370 -0.141 0.000 0.487 292 D N -0.419 119.869 120.400 -0.188 0.000 2.527 292 D HA 0.140 nan 4.640 nan 0.000 0.224 292 D C 0.142 176.240 176.300 -0.336 0.000 1.217 292 D CA 0.066 53.925 54.000 -0.234 0.000 0.819 292 D CB 0.315 40.926 40.800 -0.316 0.000 1.061 292 D HN -0.303 7.840 8.370 -0.257 0.073 0.515 293 H N 0.447 119.546 119.070 0.048 0.000 2.481 293 H HA 0.187 nan 4.556 nan 0.000 0.273 293 H C -0.269 175.102 175.328 0.073 0.000 1.145 293 H CA -1.112 54.963 56.048 0.045 0.000 0.964 293 H CB -0.707 29.062 29.762 0.012 0.000 1.722 293 H HN -0.199 8.013 8.280 -0.113 0.000 0.573 294 H N 0.473 119.564 119.070 0.036 0.000 3.091 294 H HA -0.377 nan 4.556 nan 0.000 0.208 294 H C -0.462 174.891 175.328 0.041 0.000 0.693 294 H CA 0.774 56.836 56.048 0.022 0.000 1.434 294 H CB -0.967 28.800 29.762 0.008 0.000 1.438 294 H HN 0.061 8.477 8.280 0.227 0.000 0.447 295 L N 5.700 126.868 121.223 -0.091 0.000 2.483 295 L HA 0.006 nan 4.340 nan 0.000 0.275 295 L C -0.981 175.835 176.870 -0.089 0.000 1.220 295 L CA -1.454 53.346 54.840 -0.067 0.000 0.833 295 L CB -0.265 41.747 42.059 -0.077 0.000 1.102 295 L HN 0.218 8.349 8.230 -0.165 0.000 0.490 296 P HA 0.186 nan 4.420 nan 0.000 0.297 296 P C -0.984 176.297 177.300 -0.031 0.000 1.303 296 P CA -0.541 62.553 63.100 -0.008 0.000 0.753 296 P CB 0.613 32.312 31.700 -0.002 0.000 1.281 297 T N -5.214 109.332 114.554 -0.015 0.000 2.797 297 T HA 0.109 nan 4.350 nan 0.000 0.267 297 T C -0.025 174.619 174.700 -0.093 0.000 0.986 297 T CA -2.055 60.029 62.100 -0.027 0.000 0.999 297 T CB 1.364 70.247 68.868 0.026 0.000 1.508 297 T HN -0.236 8.008 8.240 0.006 0.000 0.595 298 V N -4.214 115.615 119.914 -0.142 0.000 3.032 298 V HA -0.002 nan 4.120 nan 0.000 0.307 298 V C -0.266 175.496 176.094 -0.555 0.000 1.097 298 V CA 0.940 63.019 62.300 -0.368 0.000 1.191 298 V CB -0.554 30.962 31.823 -0.512 0.000 0.964 298 V HN 0.169 8.316 8.190 -0.072 0.000 0.494 299 Q N 0.778 120.170 119.800 -0.680 0.000 2.458 299 Q HA 0.374 nan 4.340 nan 0.000 0.282 299 Q C -1.517 173.988 176.000 -0.826 0.000 1.106 299 Q CA -1.515 53.936 55.803 -0.588 0.000 0.814 299 Q CB 4.267 32.846 28.738 -0.266 0.000 1.425 299 Q HN 0.216 8.113 8.270 -0.622 0.000 0.437 300 F N -2.099 117.664 119.950 -0.311 0.000 2.613 300 F HA 0.210 nan 4.527 nan 0.000 0.310 300 F C -0.988 174.444 175.800 -0.614 0.000 1.085 300 F CA -0.878 56.798 58.000 -0.540 0.000 0.945 300 F CB 3.548 41.926 39.000 -1.037 0.000 1.298 300 F HN 0.013 8.194 8.300 -0.197 0.000 0.455 301 D N 2.986 123.214 120.400 -0.287 0.000 2.412 301 D HA 0.202 nan 4.640 nan 0.000 0.276 301 D C -1.424 174.800 176.300 -0.128 0.000 1.196 301 D CA -1.689 52.186 54.000 -0.207 0.000 0.905 301 D CB 0.196 40.939 40.800 -0.096 0.000 1.081 301 D HN 0.230 8.821 8.370 -0.165 -0.321 0.502 302 F N 0.264 120.249 119.950 0.059 0.000 2.545 302 F HA 0.054 nan 4.527 nan 0.000 0.348 302 F C 0.682 176.477 175.800 -0.008 0.000 1.163 302 F CA 0.152 58.156 58.000 0.007 0.000 1.331 302 F CB 0.431 39.411 39.000 -0.034 0.000 1.138 302 F HN -0.158 7.925 8.300 -0.362 0.000 0.602 303 T N 5.424 120.094 114.554 0.194 0.000 2.840 303 T HA 0.220 nan 4.350 nan 0.000 0.287 303 T C -0.243 174.480 174.700 0.038 0.000 0.991 303 T CA -0.635 61.516 62.100 0.085 0.000 0.964 303 T CB 2.005 70.906 68.868 0.054 0.000 0.954 303 T HN 0.627 8.998 8.240 0.219 0.000 0.438 304 G N 4.469 113.271 108.800 0.005 0.000 2.474 304 G HA2 0.048 nan 3.960 nan 0.000 0.233 304 G HA3 0.048 nan 3.960 nan 0.000 0.233 304 G C 0.709 175.582 174.900 -0.045 0.000 1.278 304 G CA -0.324 44.750 45.100 -0.045 0.000 0.861 304 G HN 0.065 8.476 8.290 0.014 -0.112 0.567 305 I N 1.586 122.114 120.570 -0.070 0.000 2.756 305 I HA -0.391 nan 4.170 nan 0.000 0.262 305 I C 0.799 176.894 176.117 -0.037 0.000 1.225 305 I CA 2.496 63.765 61.300 -0.051 0.000 1.472 305 I CB -0.190 37.774 38.000 -0.061 0.000 1.094 305 I HN -0.139 8.172 8.210 -0.101 -0.161 0.454 306 D N -2.443 117.929 120.400 -0.046 0.000 2.347 306 D HA -0.166 nan 4.640 nan 0.000 0.213 306 D C 0.947 177.233 176.300 -0.023 0.000 0.985 306 D CA 1.834 55.814 54.000 -0.034 0.000 0.879 306 D CB -0.978 39.795 40.800 -0.045 0.000 0.919 306 D HN 0.303 8.608 8.370 -0.066 0.026 0.526 307 D N 0.131 120.518 120.400 -0.022 0.000 2.350 307 D HA 0.113 nan 4.640 nan 0.000 0.213 307 D C 2.031 178.327 176.300 -0.006 0.000 1.031 307 D CA 1.110 55.102 54.000 -0.012 0.000 0.861 307 D CB 0.239 41.034 40.800 -0.008 0.000 0.926 307 D HN 0.024 8.163 8.370 -0.027 0.214 0.520 308 L N -1.229 119.991 121.223 -0.005 0.000 2.362 308 L HA -0.269 nan 4.340 nan 0.000 0.219 308 L C 1.516 178.386 176.870 -0.000 0.000 1.134 308 L CA 2.587 57.428 54.840 0.000 0.000 0.807 308 L CB -0.793 41.267 42.059 0.002 0.000 0.927 308 L HN -0.548 7.632 8.230 -0.010 0.044 0.447 309 E N -1.525 118.673 120.200 -0.003 0.000 2.204 309 E HA -0.351 nan 4.350 nan 0.000 0.195 309 E C 0.816 177.414 176.600 -0.004 0.000 0.990 309 E CA 2.237 58.634 56.400 -0.004 0.000 0.821 309 E CB -0.740 28.956 29.700 -0.006 0.000 0.750 309 E HN 0.013 8.332 8.360 -0.006 0.038 0.477 310 N N -2.648 116.050 118.700 -0.004 0.000 2.336 310 N HA 0.032 nan 4.740 nan 0.000 0.189 310 N C -0.454 175.054 175.510 -0.004 0.000 1.113 310 N CA 0.241 53.288 53.050 -0.005 0.000 0.858 310 N CB 0.586 39.070 38.487 -0.005 0.000 0.970 310 N HN -0.332 7.865 8.380 -0.004 0.180 0.471 311 K N 0.418 120.817 120.400 -0.002 0.000 2.095 311 K HA 0.344 nan 4.320 nan 0.000 0.252 311 K C -1.143 175.456 176.600 -0.002 0.000 0.977 311 K CA -1.913 54.373 56.287 -0.002 0.000 0.900 311 K CB 1.697 34.199 32.500 0.003 0.000 1.060 311 K HN -0.533 7.514 8.250 -0.001 0.203 0.449 312 S N 1.218 116.914 115.700 -0.005 0.000 2.616 312 S HA 0.037 nan 4.470 nan 0.000 0.277 312 S C -0.998 173.602 174.600 0.001 0.000 1.234 312 S CA -0.549 57.648 58.200 -0.005 0.000 1.028 312 S CB 1.315 64.507 63.200 -0.014 0.000 0.988 312 S HN 0.161 8.466 8.310 -0.009 0.000 0.522 313 K N 2.539 122.943 120.400 0.006 0.000 2.489 313 K HA -0.338 nan 4.320 nan 0.000 0.278 313 K C -0.385 176.218 176.600 0.005 0.000 1.000 313 K CA 2.052 58.348 56.287 0.015 0.000 1.012 313 K CB 0.008 32.521 32.500 0.023 0.000 0.903 313 K HN 0.428 8.681 8.250 0.005 0.000 0.485 314 D N 0.235 120.642 120.400 0.012 0.000 2.792 314 D HA -0.381 nan 4.640 nan 0.000 0.192 314 D C -0.748 175.539 176.300 -0.022 0.000 1.007 314 D CA 1.976 55.976 54.000 0.001 0.000 1.020 314 D CB -0.375 40.416 40.800 -0.014 0.000 1.089 314 D HN 0.330 8.716 8.370 0.026 0.000 0.438 315 S N -0.440 115.248 115.700 -0.020 0.000 2.580 315 S HA 0.047 nan 4.470 nan 0.000 0.274 315 S C -0.638 173.956 174.600 -0.011 0.000 1.329 315 S CA 0.558 58.739 58.200 -0.032 0.000 1.036 315 S CB 1.368 64.552 63.200 -0.028 0.000 0.919 315 S HN -0.491 7.720 8.310 -0.010 0.094 0.515 316 L N 2.126 123.340 121.223 -0.015 0.000 2.312 316 L HA 0.656 nan 4.340 nan 0.000 0.281 316 L C -0.215 176.665 176.870 0.017 0.000 1.070 316 L CA -0.361 54.484 54.840 0.009 0.000 0.805 316 L CB 0.739 42.803 42.059 0.008 0.000 1.174 316 L HN 0.211 8.419 8.230 -0.036 0.000 0.434 317 V N -2.321 117.616 119.914 0.037 0.000 3.074 317 V HA 0.610 nan 4.120 nan 0.000 0.314 317 V C -2.071 174.075 176.094 0.087 0.000 1.117 317 V CA -3.473 58.857 62.300 0.051 0.000 1.014 317 V CB 3.708 35.559 31.823 0.046 0.000 1.057 317 V HN 0.989 9.100 8.190 0.041 0.105 0.438 318 D N 0.483 120.956 120.400 0.121 0.000 2.362 318 D HA 0.863 nan 4.640 nan 0.000 0.247 318 D C -1.752 174.732 176.300 0.307 0.000 1.050 318 D CA -0.398 53.731 54.000 0.215 0.000 0.839 318 D CB 2.840 43.750 40.800 0.184 0.000 1.283 318 D HN 0.049 8.480 8.370 0.102 0.000 0.477 319 I N -3.773 116.951 120.570 0.256 0.000 2.894 319 I HA 0.668 nan 4.170 nan 0.000 0.302 319 I C -2.554 173.424 176.117 -0.232 0.000 1.188 319 I CA -1.335 59.996 61.300 0.052 0.000 1.014 319 I CB 4.745 42.729 38.000 -0.026 0.000 1.242 319 I HN 0.797 9.134 8.210 0.211 0.000 0.430 320 I N 2.621 122.854 120.570 -0.563 0.000 2.498 320 I HA 0.634 nan 4.170 nan 0.000 0.290 320 I C -1.242 174.638 176.117 -0.394 0.000 1.032 320 I CA -2.056 58.849 61.300 -0.658 0.000 1.073 320 I CB 2.892 40.169 38.000 -1.205 0.000 1.251 320 I HN 0.147 8.056 8.210 -0.502 0.000 0.426 321 G N 7.467 116.097 108.800 -0.283 0.000 2.673 321 G HA2 0.401 nan 3.960 nan 0.000 0.292 321 G HA3 0.401 nan 3.960 nan 0.000 0.292 321 G C -2.108 172.683 174.900 -0.182 0.000 1.450 321 G CA -0.180 44.798 45.100 -0.203 0.000 0.837 321 G HN 0.693 8.715 8.290 -0.271 0.104 0.505 322 I N 0.210 120.663 120.570 -0.194 0.000 2.533 322 I HA -0.032 nan 4.170 nan 0.000 0.284 322 I C -0.334 175.667 176.117 -0.193 0.000 1.109 322 I CA -1.515 59.609 61.300 -0.293 0.000 1.412 322 I CB -0.032 37.561 38.000 -0.678 0.000 1.396 322 I HN 0.427 8.540 8.210 -0.161 0.000 0.543 323 C N 11.137 130.362 119.300 -0.124 0.000 2.773 323 C HA -0.183 nan 4.460 nan 0.000 0.442 323 C C -0.005 174.998 174.990 0.022 0.000 1.028 323 C CA 0.016 59.032 59.018 -0.004 0.000 1.164 323 C CB -2.588 25.213 27.740 0.102 0.000 1.593 323 C HN 0.543 8.579 8.230 -0.138 0.112 0.557 324 K N 4.928 125.336 120.400 0.014 0.000 2.052 324 K HA -0.246 nan 4.320 nan 0.000 0.215 324 K C -0.478 176.230 176.600 0.180 0.000 1.053 324 K CA 1.849 58.184 56.287 0.080 0.000 0.934 324 K CB 0.275 32.857 32.500 0.137 0.000 0.717 324 K HN 0.254 8.462 8.250 -0.002 0.041 0.450 325 S N -4.259 111.601 115.700 0.267 0.000 2.588 325 S HA 0.187 nan 4.470 nan 0.000 0.269 325 S C -2.403 172.533 174.600 0.559 0.000 1.157 325 S CA -0.893 57.524 58.200 0.362 0.000 0.824 325 S CB 2.323 65.630 63.200 0.178 0.000 1.126 325 S HN -0.763 7.718 8.310 0.286 0.000 0.464 326 Y N -2.687 117.767 120.300 0.257 0.000 2.588 326 Y HA 0.703 nan 4.550 nan 0.000 0.343 326 Y C -2.141 173.886 175.900 0.212 0.000 1.065 326 Y CA -2.246 56.015 58.100 0.267 0.000 1.038 326 Y CB 2.557 41.225 38.460 0.345 0.000 1.297 326 Y HN -0.180 8.350 8.280 0.416 0.000 0.467 327 E N -0.669 119.630 120.200 0.164 0.000 2.285 327 E HA 0.307 nan 4.350 nan 0.000 0.254 327 E C -1.286 175.313 176.600 -0.001 0.000 1.011 327 E CA -1.880 54.524 56.400 0.008 0.000 0.873 327 E CB 2.479 32.230 29.700 0.086 0.000 1.229 327 E HN 0.302 8.821 8.360 0.265 0.000 0.422 328 D N -0.994 119.391 120.400 -0.025 0.000 2.360 328 D HA -0.029 nan 4.640 nan 0.000 0.242 328 D C -0.786 175.538 176.300 0.040 0.000 1.184 328 D CA 0.327 54.337 54.000 0.017 0.000 0.930 328 D CB 0.705 41.504 40.800 -0.002 0.000 1.161 328 D HN 0.130 8.473 8.370 -0.046 0.000 0.447 329 A N -0.651 122.201 122.820 0.055 0.000 2.371 329 A HA 0.374 nan 4.320 nan 0.000 0.257 329 A C -0.325 177.270 177.584 0.019 0.000 1.089 329 A CA -0.011 52.046 52.037 0.033 0.000 0.794 329 A CB 1.183 20.215 19.000 0.052 0.000 1.029 329 A HN 0.015 8.206 8.150 0.068 0.000 0.488 330 T N -1.539 113.019 114.554 0.006 0.000 2.901 330 T HA 0.303 nan 4.350 nan 0.000 0.293 330 T C -2.271 172.448 174.700 0.031 0.000 1.084 330 T CA -1.683 60.425 62.100 0.014 0.000 1.008 330 T CB 2.781 71.652 68.868 0.005 0.000 1.170 330 T HN 0.826 8.947 8.240 -0.012 0.112 0.509 331 K N 1.386 121.809 120.400 0.038 0.000 2.292 331 K HA 0.489 nan 4.320 nan 0.000 0.270 331 K C -1.010 175.625 176.600 0.058 0.000 1.062 331 K CA -1.883 54.436 56.287 0.053 0.000 0.916 331 K CB 0.522 33.048 32.500 0.043 0.000 1.166 331 K HN 0.216 8.485 8.250 0.031 0.000 0.458 332 I N 7.403 128.027 120.570 0.089 0.000 2.720 332 I HA 0.095 nan 4.170 nan 0.000 0.287 332 I C -0.899 175.262 176.117 0.072 0.000 1.090 332 I CA -1.265 60.093 61.300 0.097 0.000 1.384 332 I CB 1.323 39.432 38.000 0.182 0.000 1.420 332 I HN 0.309 8.586 8.210 0.112 0.000 0.575 333 T N 7.937 122.521 114.554 0.050 0.000 2.815 333 T HA 0.339 nan 4.350 nan 0.000 0.289 333 T C -0.646 174.065 174.700 0.018 0.000 1.000 333 T CA -0.483 61.635 62.100 0.030 0.000 0.958 333 T CB 0.730 69.612 68.868 0.024 0.000 0.944 333 T HN -0.190 8.080 8.240 0.050 0.000 0.442 334 V N 9.121 129.037 119.914 0.004 0.000 2.304 334 V HA 0.295 nan 4.120 nan 0.000 0.269 334 V C 0.052 176.138 176.094 -0.014 0.000 1.036 334 V CA -1.436 60.855 62.300 -0.016 0.000 0.840 334 V CB -0.982 30.814 31.823 -0.045 0.000 1.036 334 V HN 0.886 8.972 8.190 0.005 0.107 0.466 335 R N 7.251 127.746 120.500 -0.008 0.000 2.081 335 R HA -0.349 nan 4.340 nan 0.000 0.235 335 R C 2.195 178.489 176.300 -0.011 0.000 1.131 335 R CA 3.685 59.781 56.100 -0.006 0.000 0.960 335 R CB -0.040 30.259 30.300 -0.001 0.000 0.856 335 R HN 0.047 8.315 8.270 -0.003 0.000 0.436 336 S N -1.223 114.467 115.700 -0.016 0.000 2.392 336 S HA -0.316 nan 4.470 nan 0.000 0.232 336 S C 0.315 174.904 174.600 -0.019 0.000 1.041 336 S CA 2.813 61.002 58.200 -0.018 0.000 1.026 336 S CB -0.370 62.815 63.200 -0.025 0.000 0.845 336 S HN 0.396 8.665 8.310 -0.018 0.030 0.465 337 N N -2.831 115.854 118.700 -0.025 0.000 2.194 337 N HA 0.070 nan 4.740 nan 0.000 0.231 337 N C -1.112 174.386 175.510 -0.020 0.000 1.247 337 N CA -1.015 52.021 53.050 -0.024 0.000 0.884 337 N CB -0.159 38.307 38.487 -0.034 0.000 1.146 337 N HN -0.626 7.735 8.380 -0.031 0.001 0.516 338 N N -2.350 116.340 118.700 -0.016 0.000 2.747 338 N HA -0.496 nan 4.740 nan 0.000 0.249 338 N C -1.605 173.899 175.510 -0.010 0.000 1.107 338 N CA 1.614 54.658 53.050 -0.010 0.000 0.707 338 N CB -1.039 37.443 38.487 -0.008 0.000 1.054 338 N HN -0.060 8.186 8.380 -0.016 0.125 0.555 339 R N -2.456 118.035 120.500 -0.015 0.000 2.664 339 R HA 0.385 nan 4.340 nan 0.000 0.286 339 R C -1.503 174.799 176.300 0.003 0.000 0.967 339 R CA -1.850 54.245 56.100 -0.009 0.000 0.933 339 R CB 1.851 32.139 30.300 -0.020 0.000 1.146 339 R HN -0.372 8.136 8.270 -0.023 -0.252 0.468 340 E N 1.727 121.936 120.200 0.016 0.000 2.055 340 E HA 0.329 nan 4.350 nan 0.000 0.274 340 E C -0.786 175.844 176.600 0.050 0.000 0.949 340 E CA -0.599 55.820 56.400 0.032 0.000 0.775 340 E CB 0.131 29.848 29.700 0.029 0.000 1.097 340 E HN 0.297 8.664 8.360 0.013 0.000 0.404 341 V N -0.241 119.719 119.914 0.078 0.000 2.547 341 V HA 0.449 nan 4.120 nan 0.000 0.299 341 V C -1.100 175.089 176.094 0.158 0.000 1.040 341 V CA -3.014 59.361 62.300 0.125 0.000 0.913 341 V CB 2.267 34.190 31.823 0.166 0.000 0.992 341 V HN 0.152 8.285 8.190 0.081 0.105 0.449 342 A N 3.229 126.137 122.820 0.146 0.000 2.498 342 A HA 0.099 nan 4.320 nan 0.000 0.239 342 A C -1.532 176.141 177.584 0.148 0.000 1.068 342 A CA 0.646 52.756 52.037 0.122 0.000 0.766 342 A CB 0.296 19.354 19.000 0.097 0.000 1.003 342 A HN 0.420 8.646 8.150 0.127 0.000 0.497 343 K N 3.283 123.695 120.400 0.020 0.000 2.535 343 K HA 0.386 nan 4.320 nan 0.000 0.250 343 K C -2.620 173.861 176.600 -0.199 0.000 0.948 343 K CA -0.896 55.277 56.287 -0.189 0.000 0.796 343 K CB 3.687 36.084 32.500 -0.172 0.000 1.216 343 K HN 0.522 8.783 8.250 0.018 0.000 0.432 344 R N 6.006 126.329 120.500 -0.295 0.000 2.483 344 R HA 0.295 nan 4.340 nan 0.000 0.303 344 R C -2.461 173.658 176.300 -0.302 0.000 0.987 344 R CA -0.637 55.343 56.100 -0.199 0.000 0.881 344 R CB 2.951 33.198 30.300 -0.089 0.000 1.177 344 R HN 0.504 8.406 8.270 -0.435 0.107 0.451 345 N N 6.058 124.617 118.700 -0.234 0.000 2.514 345 N HA 0.641 nan 4.740 nan 0.000 0.277 345 N C -1.161 174.147 175.510 -0.336 0.000 1.126 345 N CA 0.173 53.024 53.050 -0.332 0.000 0.978 345 N CB 1.112 39.445 38.487 -0.258 0.000 1.106 345 N HN 0.376 8.665 8.380 -0.151 0.000 0.461 346 I N -2.671 117.572 120.570 -0.546 0.000 2.828 346 I HA 0.944 nan 4.170 nan 0.000 0.302 346 I C -2.113 173.581 176.117 -0.706 0.000 1.101 346 I CA -1.902 59.140 61.300 -0.431 0.000 1.031 346 I CB 4.027 41.784 38.000 -0.406 0.000 1.231 346 I HN 0.778 8.633 8.210 -0.591 0.000 0.427 347 Y N 0.435 120.735 120.300 -0.001 0.000 2.331 347 Y HA 0.582 nan 4.550 nan 0.000 0.334 347 Y C -1.202 174.696 175.900 -0.005 0.000 0.960 347 Y CA -1.914 56.187 58.100 0.003 0.000 1.130 347 Y CB 1.721 40.199 38.460 0.030 0.000 1.164 347 Y HN 0.198 8.570 8.280 0.153 0.000 0.458 348 L N 2.916 124.162 121.223 0.039 0.000 2.341 348 L HA 0.731 nan 4.340 nan 0.000 0.278 348 L C -2.066 174.811 176.870 0.012 0.000 1.005 348 L CA -1.256 53.578 54.840 -0.011 0.000 0.818 348 L CB 3.269 45.285 42.059 -0.073 0.000 1.259 348 L HN 0.897 9.023 8.230 0.004 0.106 0.418 349 M N 3.373 122.975 119.600 0.004 0.000 2.530 349 M HA 0.745 nan 4.480 nan 0.000 0.307 349 M C -2.827 173.462 176.300 -0.018 0.000 1.161 349 M CA -1.253 54.071 55.300 0.040 0.000 0.903 349 M CB 3.842 36.543 32.600 0.168 0.000 1.711 349 M HN 0.666 8.938 8.290 -0.030 0.000 0.451 350 D N 1.942 122.280 120.400 -0.104 0.000 2.687 350 D HA 0.343 nan 4.640 nan 0.000 0.264 350 D C 0.621 176.489 176.300 -0.719 0.000 1.091 350 D CA -1.454 52.380 54.000 -0.276 0.000 1.123 350 D CB 2.933 43.577 40.800 -0.259 0.000 1.407 350 D HN -0.155 8.170 8.370 -0.076 0.000 0.591 351 T N -6.634 107.339 114.554 -0.968 0.000 3.118 351 T HA -0.230 nan 4.350 nan 0.000 0.269 351 T C 1.015 175.054 174.700 -1.102 0.000 1.166 351 T CA 2.735 63.779 62.100 -1.760 0.000 1.073 351 T CB -1.091 67.157 68.868 -1.033 0.000 0.884 351 T HN 0.410 8.287 8.240 -0.606 0.000 0.550 352 S N -1.060 114.292 115.700 -0.580 0.000 2.528 352 S HA -0.103 nan 4.470 nan 0.000 0.219 352 S C 1.391 175.933 174.600 -0.097 0.000 0.985 352 S CA 0.151 58.194 58.200 -0.262 0.000 0.914 352 S CB 0.377 63.479 63.200 -0.164 0.000 0.776 352 S HN -0.854 7.286 8.310 -0.514 -0.139 0.526 353 G N 1.195 109.960 108.800 -0.058 0.000 2.159 353 G HA2 -0.484 nan 3.960 nan 0.000 0.256 353 G HA3 -0.484 nan 3.960 nan 0.000 0.256 353 G C -0.645 174.324 174.900 0.114 0.000 0.977 353 G CA 0.544 45.761 45.100 0.194 0.000 0.652 353 G HN 0.165 8.111 8.290 -0.299 0.165 0.531 354 K N 1.694 122.114 120.400 0.033 0.000 2.258 354 K HA 0.190 nan 4.320 nan 0.000 0.284 354 K C -1.321 175.307 176.600 0.045 0.000 1.051 354 K CA -0.791 55.513 56.287 0.028 0.000 0.923 354 K CB 1.009 33.503 32.500 -0.010 0.000 1.046 354 K HN -0.727 7.445 8.250 -0.026 0.062 0.474 355 V N 4.064 124.021 119.914 0.071 0.000 2.394 355 V HA 0.479 nan 4.120 nan 0.000 0.282 355 V C -1.058 175.085 176.094 0.082 0.000 1.031 355 V CA -0.722 61.635 62.300 0.095 0.000 0.881 355 V CB 1.008 32.910 31.823 0.132 0.000 0.982 355 V HN 0.186 8.418 8.190 0.069 0.000 0.451 356 V N 8.966 128.914 119.914 0.057 0.000 2.495 356 V HA 0.447 nan 4.120 nan 0.000 0.298 356 V C -1.050 175.040 176.094 -0.007 0.000 1.031 356 V CA -1.800 60.519 62.300 0.032 0.000 0.871 356 V CB 4.124 35.945 31.823 -0.004 0.000 0.988 356 V HN 0.943 9.057 8.190 0.039 0.100 0.432 357 T N 10.467 125.014 114.554 -0.011 0.000 2.901 357 T HA 0.282 nan 4.350 nan 0.000 0.301 357 T C -1.612 172.966 174.700 -0.203 0.000 1.012 357 T CA 1.103 63.081 62.100 -0.204 0.000 1.135 357 T CB 0.142 68.971 68.868 -0.065 0.000 0.936 357 T HN 0.507 8.778 8.240 0.051 0.000 0.539 358 A N 6.501 129.118 122.820 -0.338 0.000 2.398 358 A HA 0.769 nan 4.320 nan 0.000 0.301 358 A C -2.145 175.219 177.584 -0.366 0.000 1.041 358 A CA -1.020 50.854 52.037 -0.272 0.000 0.711 358 A CB 3.049 21.898 19.000 -0.252 0.000 1.240 358 A HN 0.679 8.513 8.150 -0.527 0.000 0.420 359 T N 5.844 120.190 114.554 -0.348 0.000 2.767 359 T HA 0.710 nan 4.350 nan 0.000 0.284 359 T C -0.780 173.520 174.700 -0.667 0.000 0.973 359 T CA -0.246 61.510 62.100 -0.575 0.000 0.996 359 T CB 0.091 68.540 68.868 -0.698 0.000 0.927 359 T HN 0.335 8.433 8.240 -0.236 0.000 0.456 360 L N 2.848 123.678 121.223 -0.655 0.000 2.399 360 L HA 0.490 nan 4.340 nan 0.000 0.265 360 L C -0.944 175.553 176.870 -0.621 0.000 1.089 360 L CA -0.992 53.551 54.840 -0.496 0.000 0.802 360 L CB 1.471 43.332 42.059 -0.330 0.000 1.180 360 L HN 0.725 8.608 8.230 -0.579 0.000 0.454 361 W N -2.388 118.890 121.300 -0.037 0.000 2.950 361 W HA 0.344 nan 4.660 nan 0.000 0.340 361 W C 0.802 177.322 176.519 0.001 0.000 1.139 361 W CA -0.739 56.596 57.345 -0.018 0.000 1.188 361 W CB 3.692 33.142 29.460 -0.017 0.000 1.426 361 W HN 0.123 8.348 8.180 0.074 0.000 0.531 362 G N 2.772 111.753 108.800 0.301 0.000 2.634 362 G HA2 -0.611 nan 3.960 nan 0.000 0.309 362 G HA3 -0.611 nan 3.960 nan 0.000 0.309 362 G C -0.046 174.929 174.900 0.124 0.000 1.265 362 G CA 1.406 46.610 45.100 0.173 0.000 0.998 362 G HN 0.098 8.620 8.290 0.387 0.000 0.551 363 E N 3.399 123.662 120.200 0.105 0.000 2.049 363 E HA -0.337 nan 4.350 nan 0.000 0.198 363 E C 2.035 178.692 176.600 0.094 0.000 1.007 363 E CA 3.922 60.375 56.400 0.089 0.000 0.809 363 E CB -0.246 29.502 29.700 0.081 0.000 0.749 363 E HN 0.317 8.740 8.360 0.104 0.000 0.450 364 D N -1.403 119.057 120.400 0.100 0.000 2.133 364 D HA -0.333 nan 4.640 nan 0.000 0.192 364 D C 2.051 178.401 176.300 0.085 0.000 1.001 364 D CA 3.035 57.092 54.000 0.095 0.000 0.844 364 D CB -0.809 40.038 40.800 0.077 0.000 0.944 364 D HN -0.330 8.105 8.370 0.108 0.000 0.447 365 A N -2.090 120.760 122.820 0.050 0.000 1.948 365 A HA -0.311 nan 4.320 nan 0.000 0.220 365 A C 1.848 179.480 177.584 0.080 0.000 1.177 365 A CA 2.893 54.940 52.037 0.016 0.000 0.636 365 A CB -0.460 18.538 19.000 -0.003 0.000 0.815 365 A HN -0.495 7.594 8.150 0.071 0.104 0.449 366 D N -2.149 118.305 120.400 0.090 0.000 2.120 366 D HA -0.135 nan 4.640 nan 0.000 0.202 366 D C 2.741 179.102 176.300 0.102 0.000 0.972 366 D CA 2.769 56.824 54.000 0.091 0.000 0.837 366 D CB -0.027 40.817 40.800 0.075 0.000 0.989 366 D HN -0.325 7.970 8.370 0.087 0.128 0.469 367 K N -0.782 119.681 120.400 0.105 0.000 2.057 367 K HA -0.226 nan 4.320 nan 0.000 0.206 367 K C 1.052 177.710 176.600 0.096 0.000 1.050 367 K CA 1.885 58.224 56.287 0.087 0.000 0.935 367 K CB 0.237 32.785 32.500 0.079 0.000 0.715 367 K HN -0.337 7.976 8.250 0.105 0.000 0.439 368 F N 2.586 122.532 119.950 -0.007 0.000 2.612 368 F HA -0.266 nan 4.527 nan 0.000 0.389 368 F C -0.947 174.815 175.800 -0.063 0.000 1.055 368 F CA 0.976 58.947 58.000 -0.047 0.000 1.232 368 F CB 0.569 39.536 39.000 -0.056 0.000 1.044 368 F HN -0.638 7.825 8.300 0.273 0.000 0.560 369 D N 6.837 126.706 120.400 -0.885 0.000 2.473 369 D HA 0.076 nan 4.640 nan 0.000 0.253 369 D C -1.155 174.332 176.300 -1.356 0.000 1.233 369 D CA -0.868 52.656 54.000 -0.794 0.000 0.908 369 D CB 0.803 41.390 40.800 -0.355 0.000 1.170 369 D HN 0.036 7.799 8.370 -1.011 0.000 0.558 370 G N 2.415 110.111 108.800 -1.839 0.000 3.518 370 G HA2 0.134 nan 3.960 nan 0.000 0.273 370 G HA3 0.134 nan 3.960 nan 0.000 0.273 370 G C -0.801 173.725 174.900 -0.623 0.000 1.199 370 G CA -0.346 44.010 45.100 -1.241 0.000 0.899 370 G HN 0.225 6.984 8.290 -2.551 0.000 0.533 371 S N -3.309 112.136 115.700 -0.425 0.000 2.564 371 S HA -0.114 nan 4.470 nan 0.000 0.278 371 S C 0.438 174.988 174.600 -0.082 0.000 1.333 371 S CA 0.553 58.699 58.200 -0.090 0.000 1.048 371 S CB 0.506 63.704 63.200 -0.002 0.000 0.900 371 S HN -0.654 7.368 8.310 -0.517 -0.022 0.505 372 R N 1.107 121.604 120.500 -0.005 0.000 3.878 372 R HA -0.319 nan 4.340 nan 0.000 0.330 372 R C -1.047 175.250 176.300 -0.005 0.000 1.186 372 R CA 0.911 57.013 56.100 0.004 0.000 0.885 372 R CB -1.730 28.561 30.300 -0.014 0.000 1.377 372 R HN 0.327 8.623 8.270 0.042 0.000 0.523 373 Q N -4.034 115.757 119.800 -0.015 0.000 2.448 373 Q HA -0.312 nan 4.340 nan 0.000 0.356 373 Q C -2.001 173.933 176.000 -0.110 0.000 1.430 373 Q CA 0.062 55.840 55.803 -0.042 0.000 1.011 373 Q CB -1.571 27.168 28.738 0.000 0.000 1.203 373 Q HN -0.427 7.785 8.270 -0.006 0.055 0.351 374 P HA 0.274 nan 4.420 nan 0.000 0.274 374 P C -1.491 175.733 177.300 -0.127 0.000 1.237 374 P CA -0.674 62.356 63.100 -0.116 0.000 0.793 374 P CB 0.745 32.372 31.700 -0.121 0.000 0.977 375 V N -0.183 119.651 119.914 -0.134 0.000 2.455 375 V HA 0.255 nan 4.120 nan 0.000 0.273 375 V C 0.031 176.051 176.094 -0.124 0.000 1.045 375 V CA 0.526 62.735 62.300 -0.151 0.000 0.976 375 V CB -0.933 30.787 31.823 -0.172 0.000 0.993 375 V HN -0.383 7.895 8.190 -0.127 -0.165 0.475 376 L N 8.004 129.154 121.223 -0.120 0.000 2.317 376 L HA 0.488 nan 4.340 nan 0.000 0.281 376 L C -1.694 175.068 176.870 -0.180 0.000 1.024 376 L CA -1.237 53.547 54.840 -0.093 0.000 0.810 376 L CB 2.423 44.467 42.059 -0.024 0.000 1.240 376 L HN 0.901 9.054 8.230 -0.129 0.000 0.427 377 A N 3.728 126.433 122.820 -0.191 0.000 2.267 377 A HA 0.823 nan 4.320 nan 0.000 0.315 377 A C -1.925 175.568 177.584 -0.152 0.000 1.297 377 A CA -1.445 50.375 52.037 -0.362 0.000 0.865 377 A CB 1.183 19.775 19.000 -0.680 0.000 1.165 377 A HN 0.389 8.476 8.150 -0.105 0.000 0.513 378 I N 4.655 125.193 120.570 -0.054 0.000 2.354 378 I HA 0.288 nan 4.170 nan 0.000 0.286 378 I C -1.660 174.601 176.117 0.239 0.000 1.007 378 I CA -1.170 60.197 61.300 0.112 0.000 1.167 378 I CB 1.864 39.891 38.000 0.044 0.000 1.320 378 I HN 1.003 9.152 8.210 -0.101 0.000 0.458 379 K N 8.200 128.844 120.400 0.408 0.000 2.276 379 K HA 0.077 nan 4.320 nan 0.000 0.283 379 K C 0.755 177.457 176.600 0.170 0.000 1.044 379 K CA -0.100 56.397 56.287 0.351 0.000 0.944 379 K CB 0.936 33.603 32.500 0.279 0.000 1.012 379 K HN 0.137 8.659 8.250 0.454 0.000 0.472 380 G N 5.430 114.304 108.800 0.124 0.000 2.246 380 G HA2 -0.499 nan 3.960 nan 0.000 0.273 380 G HA3 -0.499 nan 3.960 nan 0.000 0.273 380 G C -0.761 174.187 174.900 0.080 0.000 1.055 380 G CA 0.289 45.438 45.100 0.080 0.000 0.851 380 G HN 0.536 9.244 8.290 0.134 -0.338 0.500 381 A N 0.019 122.888 122.820 0.082 0.000 2.407 381 A HA 0.225 nan 4.320 nan 0.000 0.248 381 A C -1.592 176.028 177.584 0.060 0.000 1.082 381 A CA -0.559 51.519 52.037 0.068 0.000 0.785 381 A CB 0.948 19.978 19.000 0.049 0.000 1.020 381 A HN -0.097 8.080 8.150 0.095 0.029 0.489 382 R N 1.876 122.416 120.500 0.066 0.000 2.294 382 R HA 0.631 nan 4.340 nan 0.000 0.319 382 R C -0.787 175.547 176.300 0.056 0.000 0.984 382 R CA -1.484 54.651 56.100 0.060 0.000 0.861 382 R CB 2.268 32.611 30.300 0.073 0.000 1.104 382 R HN 0.510 8.828 8.270 0.079 0.000 0.451 383 V N 7.547 127.486 119.914 0.041 0.000 2.740 383 V HA 0.139 nan 4.120 nan 0.000 0.303 383 V C -1.176 174.950 176.094 0.054 0.000 1.054 383 V CA 1.535 63.859 62.300 0.040 0.000 1.106 383 V CB -0.216 31.622 31.823 0.025 0.000 0.957 383 V HN 0.658 8.867 8.190 0.032 0.000 0.486 384 S N 3.922 119.663 115.700 0.067 0.000 2.570 384 S HA 0.487 nan 4.470 nan 0.000 0.286 384 S C -1.333 173.323 174.600 0.094 0.000 1.099 384 S CA -2.194 56.062 58.200 0.093 0.000 0.913 384 S CB 2.460 65.737 63.200 0.129 0.000 1.085 384 S HN 0.437 8.784 8.310 0.062 0.000 0.480 385 D N 3.043 123.503 120.400 0.100 0.000 2.367 385 D HA 0.080 nan 4.640 nan 0.000 0.207 385 D C -0.066 176.275 176.300 0.068 0.000 1.034 385 D CA -0.251 53.790 54.000 0.068 0.000 0.861 385 D CB -0.256 40.571 40.800 0.045 0.000 0.943 385 D HN 0.371 8.806 8.370 0.108 0.000 0.515 386 F N 2.781 122.746 119.950 0.026 0.000 2.548 386 F HA -0.413 nan 4.527 nan 0.000 0.403 386 F C 0.304 176.119 175.800 0.024 0.000 1.004 386 F CA 1.743 59.760 58.000 0.028 0.000 1.177 386 F CB 0.055 39.077 39.000 0.036 0.000 0.974 386 F HN -0.673 7.789 8.300 0.270 0.000 0.541 387 G N 6.315 114.681 108.800 -0.722 0.000 2.136 387 G HA2 -0.391 nan 3.960 nan 0.000 0.242 387 G HA3 -0.391 nan 3.960 nan 0.000 0.242 387 G C -0.197 174.586 174.900 -0.195 0.000 0.989 387 G CA -0.113 44.687 45.100 -0.501 0.000 0.682 387 G HN 0.549 8.388 8.290 -0.752 0.000 0.522 388 G N 1.051 109.768 108.800 -0.139 0.000 5.064 388 G HA2 -0.401 nan 3.960 nan 0.000 0.277 388 G HA3 -0.401 nan 3.960 nan 0.000 0.277 388 G C -1.135 173.750 174.900 -0.024 0.000 1.580 388 G CA -0.124 44.937 45.100 -0.064 0.000 1.109 388 G HN 0.459 8.616 8.290 -0.160 0.037 0.695 389 R N 3.932 124.427 120.500 -0.009 0.000 2.538 389 R HA 0.471 nan 4.340 nan 0.000 0.292 389 R C -1.779 174.543 176.300 0.037 0.000 1.008 389 R CA -1.639 54.472 56.100 0.018 0.000 0.896 389 R CB 2.710 33.017 30.300 0.011 0.000 1.187 389 R HN -0.196 8.064 8.270 -0.017 0.000 0.440 390 S N 1.344 117.084 115.700 0.066 0.000 2.806 390 S HA 0.838 nan 4.470 nan 0.000 0.306 390 S C -1.705 172.925 174.600 0.049 0.000 1.167 390 S CA -1.840 56.401 58.200 0.069 0.000 0.847 390 S CB 3.650 66.934 63.200 0.140 0.000 1.216 390 S HN 0.821 9.065 8.310 0.080 0.114 0.532 391 L N -1.920 119.316 121.223 0.021 0.000 2.354 391 L HA 0.691 nan 4.340 nan 0.000 0.264 391 L C -1.749 175.134 176.870 0.020 0.000 1.008 391 L CA -1.007 53.843 54.840 0.016 0.000 0.819 391 L CB 3.636 45.686 42.059 -0.015 0.000 1.339 391 L HN 0.457 8.685 8.230 -0.004 0.000 0.420 392 S N 0.590 116.334 115.700 0.073 0.000 2.530 392 S HA 0.566 nan 4.470 nan 0.000 0.322 392 S C -1.141 173.544 174.600 0.142 0.000 1.085 392 S CA -1.732 56.557 58.200 0.148 0.000 1.096 392 S CB 1.524 64.903 63.200 0.298 0.000 0.988 392 S HN 0.751 9.008 8.310 0.080 0.102 0.466 393 V N 8.561 128.531 119.914 0.094 0.000 2.370 393 V HA 0.068 nan 4.120 nan 0.000 0.257 393 V C -0.777 175.451 176.094 0.223 0.000 1.064 393 V CA -0.004 62.351 62.300 0.092 0.000 0.975 393 V CB -1.732 30.082 31.823 -0.016 0.000 1.067 393 V HN 0.382 8.568 8.190 -0.006 0.000 0.485 394 L N 6.532 127.863 121.223 0.180 0.000 2.475 394 L HA 0.173 nan 4.340 nan 0.000 0.250 394 L C 1.402 178.352 176.870 0.132 0.000 1.224 394 L CA 0.235 55.171 54.840 0.159 0.000 0.821 394 L CB 0.443 42.560 42.059 0.098 0.000 1.141 394 L HN -0.394 7.917 8.230 0.134 0.000 0.494 395 S N -0.546 115.212 115.700 0.097 0.000 2.527 395 S HA -0.181 nan 4.470 nan 0.000 0.222 395 S C 0.366 175.007 174.600 0.069 0.000 0.985 395 S CA 2.195 60.446 58.200 0.085 0.000 0.921 395 S CB -0.035 63.204 63.200 0.065 0.000 0.772 395 S HN 0.300 8.652 8.310 0.070 0.000 0.529 396 S N 0.756 116.493 115.700 0.062 0.000 2.446 396 S HA -0.032 nan 4.470 nan 0.000 0.225 396 S C 0.005 174.642 174.600 0.061 0.000 1.016 396 S CA 0.084 58.315 58.200 0.052 0.000 0.943 396 S CB 0.266 63.492 63.200 0.044 0.000 0.786 396 S HN -0.174 8.136 8.310 0.062 0.038 0.508 397 S N 2.805 118.551 115.700 0.077 0.000 2.566 397 S HA -0.131 nan 4.470 nan 0.000 0.280 397 S C -0.209 174.446 174.600 0.092 0.000 1.343 397 S CA 1.906 60.158 58.200 0.088 0.000 1.036 397 S CB 0.616 63.871 63.200 0.092 0.000 0.866 397 S HN -0.885 7.305 8.310 0.083 0.170 0.526 398 T N 5.685 120.309 114.554 0.117 0.000 2.864 398 T HA 0.344 nan 4.350 nan 0.000 0.310 398 T C -1.482 173.329 174.700 0.186 0.000 1.040 398 T CA -0.480 61.696 62.100 0.127 0.000 0.977 398 T CB 0.887 69.812 68.868 0.094 0.000 0.976 398 T HN 0.212 8.534 8.240 0.137 0.000 0.459 399 I N 6.414 127.071 120.570 0.145 0.000 2.315 399 I HA 0.374 nan 4.170 nan 0.000 0.291 399 I C -0.719 175.486 176.117 0.148 0.000 1.006 399 I CA -0.472 60.912 61.300 0.141 0.000 1.265 399 I CB 0.488 38.548 38.000 0.101 0.000 1.387 399 I HN 0.432 8.713 8.210 0.118 0.000 0.475 400 I N 8.207 128.879 120.570 0.170 0.000 2.330 400 I HA 0.196 nan 4.170 nan 0.000 0.289 400 I C -0.080 176.081 176.117 0.074 0.000 1.001 400 I CA -2.288 59.100 61.300 0.147 0.000 1.193 400 I CB -0.787 37.358 38.000 0.241 0.000 1.345 400 I HN 0.441 8.763 8.210 0.186 0.000 0.461 401 A N 9.161 132.011 122.820 0.051 0.000 1.877 401 A HA -0.273 nan 4.320 nan 0.000 0.216 401 A C -0.541 177.026 177.584 -0.029 0.000 1.186 401 A CA 2.780 54.822 52.037 0.009 0.000 0.620 401 A CB 0.186 19.175 19.000 -0.018 0.000 0.822 401 A HN 0.445 8.631 8.150 0.061 0.000 0.443 402 N N -2.073 116.613 118.700 -0.024 0.000 2.690 402 N HA 0.281 nan 4.740 nan 0.000 0.255 402 N C -3.031 172.456 175.510 -0.038 0.000 1.195 402 N CA -1.820 51.193 53.050 -0.062 0.000 0.790 402 N CB 0.762 39.205 38.487 -0.073 0.000 1.216 402 N HN -0.370 8.009 8.380 -0.001 0.000 0.528 403 P HA -0.065 nan 4.420 nan 0.000 0.267 403 P C -0.716 176.608 177.300 0.040 0.000 1.209 403 P CA -0.054 63.077 63.100 0.052 0.000 0.763 403 P CB 0.443 32.180 31.700 0.062 0.000 0.816 404 D N 3.820 124.287 120.400 0.113 0.000 2.801 404 D HA 0.031 nan 4.640 nan 0.000 0.232 404 D C -1.215 175.236 176.300 0.251 0.000 1.128 404 D CA -0.550 53.558 54.000 0.179 0.000 1.003 404 D CB -1.397 39.506 40.800 0.171 0.000 1.110 404 D HN 0.196 8.643 8.370 0.128 0.000 0.477 405 I N -5.045 115.672 120.570 0.245 0.000 2.934 405 I HA 0.619 nan 4.170 nan 0.000 0.306 405 I C -1.795 174.501 176.117 0.299 0.000 1.110 405 I CA -3.837 57.618 61.300 0.258 0.000 1.019 405 I CB 1.400 39.557 38.000 0.261 0.000 1.227 405 I HN -0.546 7.720 8.210 0.160 0.040 0.434 406 P HA -0.170 nan 4.420 nan 0.000 0.217 406 P C 0.424 177.860 177.300 0.227 0.000 1.150 406 P CA 2.506 65.758 63.100 0.253 0.000 0.832 406 P CB -0.257 31.535 31.700 0.153 0.000 0.787 407 E N -4.207 116.082 120.200 0.148 0.000 2.427 407 E HA -0.142 nan 4.350 nan 0.000 0.196 407 E C 1.346 177.934 176.600 -0.021 0.000 1.028 407 E CA 2.086 58.519 56.400 0.055 0.000 0.864 407 E CB -1.409 28.303 29.700 0.020 0.000 0.813 407 E HN 0.645 9.084 8.360 0.172 0.024 0.514 408 A N 0.374 123.179 122.820 -0.025 0.000 1.872 408 A HA -0.218 nan 4.320 nan 0.000 0.214 408 A C 1.943 179.437 177.584 -0.149 0.000 1.187 408 A CA 2.891 54.841 52.037 -0.145 0.000 0.614 408 A CB -0.780 18.085 19.000 -0.224 0.000 0.826 408 A HN -0.245 7.773 8.150 0.052 0.163 0.442 409 Y N -1.890 118.428 120.300 0.030 0.000 2.224 409 Y HA -0.451 nan 4.550 nan 0.000 0.289 409 Y C 2.343 178.282 175.900 0.064 0.000 1.146 409 Y CA 3.950 62.078 58.100 0.047 0.000 1.182 409 Y CB -0.577 37.910 38.460 0.044 0.000 0.983 409 Y HN -0.700 7.571 8.280 -0.015 0.000 0.524 410 K N 0.079 120.594 120.400 0.191 0.000 2.032 410 K HA -0.384 nan 4.320 nan 0.000 0.209 410 K C 2.125 178.814 176.600 0.150 0.000 1.048 410 K CA 3.288 59.659 56.287 0.141 0.000 0.927 410 K CB -0.276 32.277 32.500 0.089 0.000 0.712 410 K HN -0.479 7.897 8.250 0.211 0.000 0.441 411 L N -1.287 119.992 121.223 0.093 0.000 1.970 411 L HA -0.405 nan 4.340 nan 0.000 0.212 411 L C 2.164 179.195 176.870 0.268 0.000 1.071 411 L CA 3.049 57.975 54.840 0.143 0.000 0.751 411 L CB -0.178 41.880 42.059 -0.002 0.000 0.889 411 L HN 0.168 8.237 8.230 0.037 0.184 0.432 412 R N -1.628 118.962 120.500 0.150 0.000 2.091 412 R HA -0.305 nan 4.340 nan 0.000 0.238 412 R C 2.211 178.637 176.300 0.211 0.000 1.136 412 R CA 2.813 59.019 56.100 0.177 0.000 0.959 412 R CB -0.860 29.480 30.300 0.066 0.000 0.856 412 R HN 0.355 8.658 8.270 0.055 0.000 0.437 413 G N -1.380 107.535 108.800 0.191 0.000 2.545 413 G HA2 -0.414 nan 3.960 nan 0.000 0.217 413 G HA3 -0.414 nan 3.960 nan 0.000 0.217 413 G C 0.953 175.961 174.900 0.180 0.000 1.218 413 G CA 1.867 47.069 45.100 0.170 0.000 0.787 413 G HN -0.062 8.328 8.290 0.182 0.009 0.571 414 W N 2.825 124.173 121.300 0.079 0.000 2.318 414 W HA -0.377 nan 4.660 nan 0.000 0.313 414 W C 1.647 178.218 176.519 0.085 0.000 1.221 414 W CA 3.047 60.435 57.345 0.071 0.000 1.266 414 W CB 0.035 29.540 29.460 0.075 0.000 1.150 414 W HN -0.257 8.159 8.180 0.395 0.000 0.496 415 F N -0.029 119.861 119.950 -0.101 0.000 2.186 415 F HA -0.442 nan 4.527 nan 0.000 0.299 415 F C 1.147 176.737 175.800 -0.350 0.000 1.090 415 F CA 3.104 60.852 58.000 -0.420 0.000 1.307 415 F CB 0.204 39.191 39.000 -0.021 0.000 1.019 415 F HN 0.008 8.499 8.300 0.481 0.097 0.489 416 D N -1.089 119.181 120.400 -0.218 0.000 2.371 416 D HA -0.150 nan 4.640 nan 0.000 0.221 416 D C 0.268 176.389 176.300 -0.298 0.000 0.986 416 D CA 2.643 56.486 54.000 -0.262 0.000 0.899 416 D CB -0.488 40.275 40.800 -0.062 0.000 0.902 416 D HN 0.203 8.596 8.370 0.039 0.000 0.530 417 A N -0.791 121.823 122.820 -0.344 0.000 2.417 417 A HA 0.105 nan 4.320 nan 0.000 0.224 417 A C 0.984 178.292 177.584 -0.460 0.000 2.273 417 A CA 0.870 52.722 52.037 -0.309 0.000 1.018 417 A CB 0.896 19.788 19.000 -0.179 0.000 1.400 417 A HN -0.730 7.091 8.150 -0.311 0.142 0.580 418 E N 0.216 120.047 120.200 -0.615 0.000 2.204 418 E HA -0.187 nan 4.350 nan 0.000 0.195 418 E C 1.882 177.975 176.600 -0.845 0.000 0.990 418 E CA 1.295 57.317 56.400 -0.630 0.000 0.821 418 E CB 0.341 29.768 29.700 -0.455 0.000 0.750 418 E HN -0.135 7.856 8.360 -0.616 0.000 0.477 419 G N -1.033 106.962 108.800 -1.342 0.000 2.403 419 G HA2 -0.195 nan 3.960 nan 0.000 0.216 419 G HA3 -0.195 nan 3.960 nan 0.000 0.216 419 G C 0.454 174.835 174.900 -0.864 0.000 1.154 419 G CA 0.121 44.510 45.100 -1.185 0.000 0.784 419 G HN -0.648 6.684 8.290 -1.394 0.121 0.538 420 Q N 0.000 119.252 119.800 -0.914 0.000 2.315 420 Q HA 0.000 nan 4.340 nan 0.000 0.214 420 Q CA 0.000 55.471 55.803 -0.554 0.000 1.022 420 Q CB 0.000 28.489 28.738 -0.415 0.000 1.108 420 Q HN 0.000 7.593 8.270 -1.128 0.000 0.481