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 2fo1_1_A DATA FIRST_RESID 195 DATA SEQUENCE VQSLTSDRMI DFLSNKEKYE CVISIFHAKV AQKSYGNEKR FFCPPPCIYL DATA SEQUENCE IGQGWKLKKD RVAQLYKTLK ASAXXXXXXX XXXIHEQQAT ELVAYIGIGS DATA SEQUENCE DTSERQQLDF STGKVRHXXX XXXXPNIYDY CAAKTLYISD SDKRKYFDLN DATA SEQUENCE AQFFYGCGME IGGFVSQRIK VISKPSKKXX XXXXXDCKYL CIASGTKVAL DATA SEQUENCE FNRLRSQTVS TRYLHVEGNA FHASSTKWGA FTIHLFDDEX XXXXXDNFAV DATA SEQUENCE RDGFVYYGSV VKLVDSVTGI ALPRLRIRKV DKQQVILDAS CSEEPVSQLH DATA SEQUENCE KCAFQMIDNE LVYLCLSHDK IIQHQATAIN EHRHQINDGA AWTIISTDKA DATA SEQUENCE EYRFFEAMGQ VANPISPCPV VGSLEVDGHG EASRVELHGR DFKPNLKVWF DATA SEQUENCE GATPVETTFR SEESLHCSIP PVSQVRNEQT HWMFTNRTTG DVEVPISLVR DATA SEQUENCE DDGVVYSSGL TFSYKSLER 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 195 V HA 0.000 nan 4.120 nan 0.000 0.244 195 V C 0.000 176.082 176.094 -0.020 0.000 1.182 195 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 195 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 196 Q N 1.604 121.385 119.800 -0.032 0.000 2.263 196 Q HA 0.352 5.167 4.340 0.793 0.000 0.337 196 Q C 0.620 176.596 176.000 -0.040 0.000 0.906 196 Q CA -0.142 55.635 55.803 -0.044 0.000 1.124 196 Q CB 1.554 30.249 28.738 -0.072 0.000 1.255 196 Q HN 0.706 nan 8.270 nan 0.000 0.435 197 S N 0.879 116.574 115.700 -0.009 0.000 2.553 197 S HA 0.041 4.986 4.470 0.793 0.000 0.271 197 S C -0.065 174.555 174.600 0.034 0.000 1.362 197 S CA -0.345 57.868 58.200 0.021 0.000 1.010 197 S CB 0.314 63.548 63.200 0.057 0.000 0.865 197 S HN 0.421 nan 8.310 nan 0.000 0.543 198 L N 3.257 124.530 121.223 0.083 0.000 2.312 198 L HA 0.517 5.333 4.340 0.793 0.000 0.281 198 L C 0.345 177.392 176.870 0.295 0.000 1.070 198 L CA 0.418 55.325 54.840 0.112 0.000 0.805 198 L CB 1.245 43.246 42.059 -0.096 0.000 1.174 198 L HN 0.691 nan 8.230 nan 0.000 0.434 199 T N 2.173 116.857 114.554 0.217 0.000 2.794 199 T HA 0.225 5.051 4.350 0.793 0.000 0.280 199 T C 1.223 176.073 174.700 0.250 0.000 0.987 199 T CA 0.269 62.489 62.100 0.200 0.000 0.993 199 T CB 1.068 70.001 68.868 0.108 0.000 0.939 199 T HN 0.832 nan 8.240 nan 0.000 0.449 200 S N 3.304 119.132 115.700 0.213 0.000 2.406 200 S HA -0.247 4.699 4.470 0.793 0.000 0.242 200 S C 1.685 176.394 174.600 0.181 0.000 1.079 200 S CA 2.557 60.874 58.200 0.194 0.000 1.133 200 S CB -0.706 62.534 63.200 0.066 0.000 1.005 200 S HN 0.928 nan 8.310 nan 0.000 0.443 201 D N -0.016 120.455 120.400 0.119 0.000 2.106 201 D HA -0.170 4.946 4.640 0.793 0.000 0.191 201 D C 2.270 178.640 176.300 0.116 0.000 0.997 201 D CA 1.431 55.488 54.000 0.095 0.000 0.834 201 D CB -0.216 40.624 40.800 0.066 0.000 0.956 201 D HN 0.245 nan 8.370 nan 0.000 0.448 202 R N 0.091 120.660 120.500 0.116 0.000 2.094 202 R HA -0.164 4.651 4.340 0.793 0.000 0.239 202 R C 2.300 178.683 176.300 0.139 0.000 1.137 202 R CA 1.630 57.790 56.100 0.101 0.000 0.943 202 R CB -1.004 29.337 30.300 0.068 0.000 0.850 202 R HN 0.244 nan 8.270 nan 0.000 0.433 203 M N 0.150 119.867 119.600 0.194 0.000 2.089 203 M HA -0.180 4.776 4.480 0.793 0.000 0.257 203 M C 1.552 178.020 176.300 0.280 0.000 1.071 203 M CA 1.730 57.187 55.300 0.261 0.000 1.096 203 M CB -0.412 32.445 32.600 0.429 0.000 1.330 203 M HN 0.149 nan 8.290 nan 0.000 0.403 204 I N 0.143 120.848 120.570 0.225 0.000 2.163 204 I HA -0.290 4.355 4.170 0.793 0.000 0.243 204 I C 2.196 178.406 176.117 0.155 0.000 1.085 204 I CA 1.929 63.331 61.300 0.170 0.000 1.347 204 I CB -2.054 36.003 38.000 0.095 0.000 1.044 204 I HN 0.381 nan 8.210 nan 0.000 0.408 205 D N 0.362 120.857 120.400 0.159 0.000 2.190 205 D HA -0.264 4.851 4.640 0.793 0.000 0.200 205 D C 1.998 178.466 176.300 0.280 0.000 0.992 205 D CA 1.187 55.303 54.000 0.192 0.000 0.854 205 D CB -0.061 40.838 40.800 0.164 0.000 0.936 205 D HN 0.273 nan 8.370 nan 0.000 0.462 206 F N 0.528 120.487 119.950 0.015 0.000 2.049 206 F HA 0.088 5.091 4.527 0.792 0.000 0.288 206 F C 1.998 177.798 175.800 -0.000 0.000 1.141 206 F CA 0.902 58.842 58.000 -0.100 0.000 1.165 206 F CB -0.913 37.900 39.000 -0.313 0.000 1.012 206 F HN -0.093 nan 8.300 nan 0.000 0.475 207 L N 0.207 121.287 121.223 -0.237 0.000 2.211 207 L HA -0.334 4.481 4.340 0.793 0.000 0.216 207 L C 2.379 179.148 176.870 -0.168 0.000 1.092 207 L CA 1.555 56.221 54.840 -0.290 0.000 0.767 207 L CB -0.752 41.373 42.059 0.111 0.000 0.894 207 L HN 0.267 nan 8.230 nan 0.000 0.437 208 S N -0.510 115.155 115.700 -0.058 0.000 2.362 208 S HA 0.004 4.949 4.470 0.793 0.000 0.221 208 S C 0.934 175.481 174.600 -0.087 0.000 1.032 208 S CA 0.825 59.013 58.200 -0.019 0.000 0.973 208 S CB 0.014 63.237 63.200 0.038 0.000 0.849 208 S HN 0.478 nan 8.310 nan 0.000 0.465 209 N N 0.948 119.575 118.700 -0.122 0.000 2.660 209 N HA 0.267 5.483 4.740 0.793 0.000 0.316 209 N C 0.119 175.460 175.510 -0.282 0.000 1.774 209 N CA -0.132 52.793 53.050 -0.208 0.000 0.946 209 N CB 0.776 39.093 38.487 -0.283 0.000 1.322 209 N HN 0.233 nan 8.380 nan 0.000 0.492 210 K N 0.876 121.062 120.400 -0.358 0.000 2.077 210 K HA -0.202 4.594 4.320 0.793 0.000 0.213 210 K C 1.247 177.751 176.600 -0.159 0.000 1.051 210 K CA 1.351 57.395 56.287 -0.404 0.000 0.929 210 K CB 0.238 32.477 32.500 -0.436 0.000 0.715 210 K HN 0.227 nan 8.250 nan 0.000 0.451 211 E N 0.935 121.043 120.200 -0.154 0.000 2.065 211 E HA -0.222 4.603 4.350 0.793 0.000 0.201 211 E C 1.690 178.224 176.600 -0.111 0.000 1.016 211 E CA 1.522 57.862 56.400 -0.100 0.000 0.818 211 E CB -0.183 29.462 29.700 -0.093 0.000 0.749 211 E HN 0.114 nan 8.360 nan 0.000 0.453 212 K N -0.849 119.402 120.400 -0.248 0.000 2.551 212 K HA 0.036 4.832 4.320 0.793 0.000 0.192 212 K C 0.821 177.212 176.600 -0.349 0.000 1.027 212 K CA 0.356 56.437 56.287 -0.343 0.000 1.059 212 K CB 0.011 32.189 32.500 -0.535 0.000 0.831 212 K HN 0.301 nan 8.250 nan 0.000 0.508 213 Y N -1.465 118.848 120.300 0.023 0.000 3.280 213 Y HA 0.153 5.177 4.550 0.790 0.000 0.195 213 Y C 0.260 176.325 175.900 0.275 0.000 0.916 213 Y CA -1.041 57.127 58.100 0.114 0.000 1.655 213 Y CB 0.191 38.429 38.460 -0.369 0.000 1.472 213 Y HN -0.153 nan 8.280 nan 0.000 0.384 214 E N 1.082 121.515 120.200 0.390 0.000 2.641 214 E HA -0.139 4.686 4.350 0.793 0.000 0.272 214 E C -1.312 175.364 176.600 0.126 0.000 0.990 214 E CA 0.326 56.942 56.400 0.360 0.000 0.971 214 E CB 0.405 30.266 29.700 0.267 0.000 0.967 214 E HN 0.218 nan 8.360 nan 0.000 0.464 215 C N 4.554 123.903 119.300 0.082 0.000 2.316 215 C HA 0.385 5.321 4.460 0.793 0.000 0.324 215 C C -0.494 174.403 174.990 -0.155 0.000 1.226 215 C CA -0.824 58.017 59.018 -0.295 0.000 1.450 215 C CB 0.107 27.601 27.740 -0.409 0.000 2.123 215 C HN 0.378 nan 8.230 nan 0.000 0.454 216 V N 5.822 125.628 119.914 -0.180 0.000 2.532 216 V HA 0.606 5.201 4.120 0.793 0.000 0.295 216 V C -0.090 176.057 176.094 0.088 0.000 1.041 216 V CA -0.496 61.784 62.300 -0.034 0.000 0.926 216 V CB 1.778 33.617 31.823 0.027 0.000 0.992 216 V HN 0.715 nan 8.190 nan 0.000 0.457 217 I N 4.697 125.282 120.570 0.025 0.000 2.563 217 I HA 0.502 5.147 4.170 0.793 0.000 0.285 217 I C -0.370 175.757 176.117 0.016 0.000 1.123 217 I CA 0.063 61.394 61.300 0.051 0.000 1.059 217 I CB 1.851 39.770 38.000 -0.135 0.000 1.229 217 I HN 0.799 nan 8.210 nan 0.000 0.442 218 S N 7.842 123.607 115.700 0.108 0.000 2.537 218 S HA 0.796 5.741 4.470 0.793 0.000 0.301 218 S C -0.562 174.194 174.600 0.259 0.000 1.092 218 S CA -0.721 57.577 58.200 0.162 0.000 1.048 218 S CB 2.206 65.502 63.200 0.160 0.000 1.053 218 S HN 0.502 nan 8.310 nan 0.000 0.501 219 I N 2.919 123.701 120.570 0.353 0.000 2.466 219 I HA 0.338 4.984 4.170 0.793 0.000 0.279 219 I C -0.824 175.670 176.117 0.629 0.000 1.033 219 I CA -0.422 61.127 61.300 0.415 0.000 1.123 219 I CB 0.621 38.819 38.000 0.330 0.000 1.237 219 I HN 0.617 nan 8.210 nan 0.000 0.460 220 F N 5.540 125.640 119.950 0.250 0.000 2.371 220 F HA 0.476 5.478 4.527 0.792 0.000 0.329 220 F C 0.784 176.941 175.800 0.595 0.000 1.107 220 F CA -0.461 57.694 58.000 0.257 0.000 1.137 220 F CB 1.029 39.895 39.000 -0.224 0.000 1.214 220 F HN 0.521 nan 8.300 nan 0.000 0.536 221 H N 0.143 119.596 119.070 0.639 0.000 2.950 221 H HA 0.581 5.612 4.556 0.792 0.000 0.307 221 H C -1.727 173.708 175.328 0.179 0.000 1.403 221 H CA -1.292 55.008 56.048 0.419 0.000 1.145 221 H CB 0.663 30.576 29.762 0.252 0.000 1.844 221 H HN 0.709 nan 8.280 nan 0.000 0.515 222 A N 1.122 123.938 122.820 -0.007 0.000 2.322 222 A HA 0.303 5.098 4.320 0.793 0.000 0.269 222 A C 0.938 178.432 177.584 -0.150 0.000 1.094 222 A CA -0.554 51.373 52.037 -0.183 0.000 0.807 222 A CB 0.533 19.414 19.000 -0.199 0.000 1.047 222 A HN 0.585 nan 8.150 nan 0.000 0.487 223 K N -0.062 120.262 120.400 -0.126 0.000 2.404 223 K HA 0.274 5.070 4.320 0.793 0.000 0.194 223 K C -0.479 176.107 176.600 -0.024 0.000 1.023 223 K CA 0.455 56.738 56.287 -0.008 0.000 1.094 223 K CB 0.116 32.662 32.500 0.077 0.000 0.841 223 K HN 0.506 nan 8.250 nan 0.000 0.523 224 V N -0.406 119.439 119.914 -0.115 0.000 3.000 224 V HA 0.673 5.269 4.120 0.793 0.000 0.300 224 V C -1.988 173.991 176.094 -0.191 0.000 1.251 224 V CA -0.768 61.437 62.300 -0.160 0.000 0.972 224 V CB 2.057 33.836 31.823 -0.073 0.000 1.065 224 V HN 0.075 nan 8.190 nan 0.000 0.431 225 A N 4.634 127.334 122.820 -0.199 0.000 2.435 225 A HA 0.810 5.606 4.320 0.793 0.000 0.304 225 A C -0.898 176.687 177.584 0.001 0.000 1.064 225 A CA -0.672 51.254 52.037 -0.185 0.000 0.727 225 A CB 1.978 20.688 19.000 -0.483 0.000 1.284 225 A HN 0.906 nan 8.150 nan 0.000 0.415 226 Q N 1.750 121.603 119.800 0.089 0.000 2.322 226 Q HA 0.299 5.114 4.340 0.793 0.000 0.256 226 Q C 0.047 176.100 176.000 0.088 0.000 0.960 226 Q CA -0.568 55.286 55.803 0.086 0.000 0.934 226 Q CB 0.631 29.430 28.738 0.102 0.000 1.200 226 Q HN 0.713 nan 8.270 nan 0.000 0.435 227 K N 1.573 121.966 120.400 -0.012 0.000 2.440 227 K HA 0.171 4.966 4.320 0.793 0.000 0.270 227 K C -0.752 175.711 176.600 -0.227 0.000 0.980 227 K CA -0.072 56.134 56.287 -0.135 0.000 0.953 227 K CB 0.677 33.006 32.500 -0.285 0.000 0.925 227 K HN 0.299 nan 8.250 nan 0.000 0.497 228 S N 1.221 116.787 115.700 -0.225 0.000 2.472 228 S HA 0.302 5.247 4.470 0.793 0.000 0.303 228 S C -1.224 173.203 174.600 -0.288 0.000 1.099 228 S CA -0.689 57.409 58.200 -0.170 0.000 1.077 228 S CB 0.433 63.626 63.200 -0.013 0.000 1.031 228 S HN 0.455 nan 8.310 nan 0.000 0.487 229 Y N 1.547 121.851 120.300 0.006 0.000 2.320 229 Y HA 0.527 5.553 4.550 0.793 0.000 0.334 229 Y C 1.398 177.294 175.900 -0.007 0.000 1.055 229 Y CA 0.758 58.858 58.100 0.000 0.000 1.143 229 Y CB 1.202 39.660 38.460 -0.004 0.000 1.193 229 Y HN 0.998 nan 8.280 nan 0.000 0.477 230 G N 2.827 111.729 108.800 0.170 0.000 2.846 230 G HA2 -0.393 4.042 3.960 0.793 0.000 0.317 230 G HA3 -0.393 4.042 3.960 0.793 0.000 0.317 230 G C 0.904 175.832 174.900 0.047 0.000 1.210 230 G CA 0.829 45.984 45.100 0.091 0.000 0.972 230 G HN 0.643 nan 8.290 nan 0.000 0.567 231 N N 2.361 121.076 118.700 0.026 0.000 2.181 231 N HA 0.140 5.356 4.740 0.793 0.000 0.207 231 N C 0.877 176.356 175.510 -0.052 0.000 1.182 231 N CA 0.889 53.936 53.050 -0.005 0.000 0.893 231 N CB 0.675 39.156 38.487 -0.010 0.000 1.032 231 N HN 0.884 nan 8.380 nan 0.000 0.513 232 E N 1.048 121.218 120.200 -0.050 0.000 2.410 232 E HA 0.209 5.034 4.350 0.793 0.000 0.255 232 E C -0.673 175.789 176.600 -0.232 0.000 1.194 232 E CA 0.098 56.427 56.400 -0.119 0.000 0.955 232 E CB 0.670 30.329 29.700 -0.069 0.000 0.988 232 E HN -0.218 nan 8.360 nan 0.000 0.461 233 K N 0.573 120.727 120.400 -0.410 0.000 2.502 233 K HA 0.298 5.094 4.320 0.793 0.000 0.254 233 K C -0.954 175.192 176.600 -0.756 0.000 0.947 233 K CA -0.352 55.477 56.287 -0.762 0.000 0.834 233 K CB 1.789 33.599 32.500 -1.149 0.000 1.112 233 K HN 0.316 nan 8.250 nan 0.000 0.427 234 R N 3.806 124.027 120.500 -0.465 0.000 2.575 234 R HA 0.242 5.058 4.340 0.793 0.000 0.281 234 R C -0.673 175.531 176.300 -0.159 0.000 1.272 234 R CA -0.699 55.235 56.100 -0.277 0.000 1.417 234 R CB 0.123 30.392 30.300 -0.051 0.000 1.121 234 R HN 0.412 nan 8.270 nan 0.000 0.583 235 F N 1.985 121.940 119.950 0.009 0.000 2.635 235 F HA -0.074 4.929 4.527 0.792 0.000 0.379 235 F C 1.118 177.015 175.800 0.162 0.000 1.094 235 F CA 0.457 58.464 58.000 0.011 0.000 1.300 235 F CB -0.069 38.922 39.000 -0.015 0.000 1.035 235 F HN 0.278 nan 8.300 nan 0.000 0.581 236 F N 1.841 121.946 119.950 0.258 0.000 2.602 236 F HA 0.226 5.229 4.527 0.793 0.000 0.367 236 F C 0.702 176.537 175.800 0.058 0.000 1.126 236 F CA -0.345 57.741 58.000 0.144 0.000 1.321 236 F CB 0.586 39.678 39.000 0.153 0.000 1.094 236 F HN 0.447 nan 8.300 nan 0.000 0.594 237 C N 6.971 126.351 119.300 0.133 0.000 2.752 237 C HA 0.408 5.343 4.460 0.793 0.000 0.360 237 C C -2.260 172.472 174.990 -0.431 0.000 1.081 237 C CA -1.748 57.186 59.018 -0.139 0.000 1.272 237 C CB 1.117 28.787 27.740 -0.117 0.000 1.754 237 C HN 0.638 nan 8.230 nan 0.000 0.483 238 P HA 0.250 nan 4.420 nan 0.000 0.271 238 P C -2.842 174.235 177.300 -0.372 0.000 1.233 238 P CA -0.480 62.182 63.100 -0.728 0.000 0.795 238 P CB 0.025 30.807 31.700 -1.529 0.000 0.936 239 P HA 0.373 nan 4.420 nan 0.000 0.298 239 P C -2.777 174.691 177.300 0.280 0.000 1.314 239 P CA -2.648 60.507 63.100 0.091 0.000 0.854 239 P CB 0.362 32.100 31.700 0.064 0.000 1.019 240 P HA 0.026 nan 4.420 nan 0.000 0.266 240 P C -0.168 177.326 177.300 0.322 0.000 1.215 240 P CA 0.318 63.674 63.100 0.426 0.000 0.763 240 P CB -0.115 31.814 31.700 0.382 0.000 0.806 241 C N 4.157 123.658 119.300 0.335 0.000 2.634 241 C HA 0.749 5.685 4.460 0.793 0.000 0.313 241 C C -0.693 174.352 174.990 0.092 0.000 1.198 241 C CA -1.074 58.011 59.018 0.111 0.000 1.605 241 C CB 0.221 27.939 27.740 -0.036 0.000 2.196 241 C HN 0.336 nan 8.230 nan 0.000 0.486 242 I N 3.225 123.833 120.570 0.063 0.000 2.377 242 I HA 0.468 5.114 4.170 0.793 0.000 0.293 242 I C -0.502 175.671 176.117 0.093 0.000 0.987 242 I CA -0.109 61.312 61.300 0.203 0.000 1.185 242 I CB 0.821 39.090 38.000 0.448 0.000 1.341 242 I HN 0.643 nan 8.210 nan 0.000 0.455 243 Y N 5.748 126.092 120.300 0.072 0.000 2.387 243 Y HA 0.595 5.621 4.550 0.793 0.000 0.336 243 Y C -0.259 175.713 175.900 0.120 0.000 1.067 243 Y CA -0.740 57.407 58.100 0.080 0.000 1.114 243 Y CB 1.396 39.796 38.460 -0.101 0.000 1.208 243 Y HN 0.292 nan 8.280 nan 0.000 0.458 244 L N 5.495 126.892 121.223 0.291 0.000 2.283 244 L HA 0.440 5.255 4.340 0.793 0.000 0.281 244 L C -1.114 176.075 176.870 0.532 0.000 1.033 244 L CA -0.421 54.608 54.840 0.315 0.000 0.848 244 L CB 0.253 42.261 42.059 -0.086 0.000 1.226 244 L HN 0.480 nan 8.230 nan 0.000 0.429 245 I N 2.260 123.133 120.570 0.504 0.000 2.577 245 I HA 0.830 5.475 4.170 0.793 0.000 0.305 245 I C 0.738 177.006 176.117 0.252 0.000 0.986 245 I CA -0.311 61.194 61.300 0.341 0.000 1.189 245 I CB 1.675 39.783 38.000 0.181 0.000 1.355 245 I HN 0.613 nan 8.210 nan 0.000 0.476 246 G N 3.568 112.483 108.800 0.191 0.000 2.662 246 G HA2 -0.103 4.332 3.960 0.793 0.000 0.686 246 G HA3 -0.103 4.332 3.960 0.793 0.000 0.686 246 G C -0.217 174.750 174.900 0.113 0.000 1.271 246 G CA -0.688 44.465 45.100 0.089 0.000 0.816 246 G HN 0.443 nan 8.290 nan 0.000 0.608 247 Q N 0.016 119.856 119.800 0.066 0.000 2.319 247 Q HA 0.180 4.995 4.340 0.793 0.000 0.202 247 Q C 2.313 178.330 176.000 0.029 0.000 0.896 247 Q CA 1.052 56.901 55.803 0.077 0.000 0.942 247 Q CB 0.723 29.506 28.738 0.074 0.000 1.083 247 Q HN 1.024 nan 8.270 nan 0.000 0.510 248 G N -1.158 107.632 108.800 -0.017 0.000 2.650 248 G HA2 -0.174 4.261 3.960 0.793 0.000 0.214 248 G HA3 -0.174 4.261 3.960 0.793 0.000 0.214 248 G C 1.009 175.865 174.900 -0.073 0.000 1.136 248 G CA -0.237 44.868 45.100 0.008 0.000 0.789 248 G HN 0.367 nan 8.290 nan 0.000 0.536 249 W N 0.329 121.494 121.300 -0.225 0.000 2.465 249 W HA 0.056 5.193 4.660 0.795 0.000 0.268 249 W C 2.551 178.743 176.519 -0.545 0.000 1.242 249 W CA 0.742 57.765 57.345 -0.537 0.000 1.248 249 W CB 0.387 29.093 29.460 -1.257 0.000 1.118 249 W HN 0.146 nan 8.180 nan 0.000 0.587 250 K N 0.785 121.117 120.400 -0.114 0.000 2.067 250 K HA -0.119 4.676 4.320 0.793 0.000 0.203 250 K C 1.876 178.531 176.600 0.091 0.000 1.048 250 K CA 1.136 57.456 56.287 0.056 0.000 0.954 250 K CB -1.154 31.422 32.500 0.128 0.000 0.737 250 K HN 0.014 nan 8.250 nan 0.000 0.444 251 L N 0.993 122.268 121.223 0.087 0.000 2.083 251 L HA -0.129 4.687 4.340 0.793 0.000 0.209 251 L C 1.836 178.745 176.870 0.066 0.000 1.083 251 L CA 2.045 56.944 54.840 0.098 0.000 0.752 251 L CB -0.835 41.322 42.059 0.163 0.000 0.899 251 L HN 0.250 nan 8.230 nan 0.000 0.433 252 K N 0.926 121.375 120.400 0.081 0.000 2.152 252 K HA -0.241 4.555 4.320 0.793 0.000 0.206 252 K C 2.153 178.784 176.600 0.052 0.000 1.048 252 K CA 1.797 58.137 56.287 0.088 0.000 0.933 252 K CB -0.276 32.388 32.500 0.272 0.000 0.721 252 K HN 0.381 nan 8.250 nan 0.000 0.447 253 K N 0.350 120.807 120.400 0.096 0.000 1.985 253 K HA -0.170 4.626 4.320 0.793 0.000 0.210 253 K C 1.538 178.101 176.600 -0.062 0.000 1.047 253 K CA 2.034 58.330 56.287 0.014 0.000 0.932 253 K CB -0.262 32.315 32.500 0.128 0.000 0.716 253 K HN 0.182 nan 8.250 nan 0.000 0.439 254 D N 0.615 121.017 120.400 0.002 0.000 2.116 254 D HA -0.188 4.928 4.640 0.793 0.000 0.193 254 D C 1.883 178.163 176.300 -0.034 0.000 0.998 254 D CA 1.273 55.273 54.000 -0.000 0.000 0.836 254 D CB -0.188 40.631 40.800 0.031 0.000 0.951 254 D HN 0.295 nan 8.370 nan 0.000 0.449 255 R N 0.206 120.675 120.500 -0.051 0.000 2.388 255 R HA -0.089 4.727 4.340 0.793 0.000 0.233 255 R C 1.845 178.084 176.300 -0.101 0.000 1.156 255 R CA 0.275 56.328 56.100 -0.078 0.000 1.036 255 R CB 0.076 30.309 30.300 -0.111 0.000 0.847 255 R HN 0.134 nan 8.270 nan 0.000 0.483 256 V N -1.097 118.736 119.914 -0.134 0.000 3.250 256 V HA 0.109 4.705 4.120 0.793 0.000 0.240 256 V C 1.926 177.981 176.094 -0.064 0.000 1.275 256 V CA 0.962 63.172 62.300 -0.150 0.000 1.206 256 V CB 0.591 32.198 31.823 -0.360 0.000 0.976 256 V HN 0.285 nan 8.190 nan 0.000 0.467 257 A N 0.818 123.605 122.820 -0.056 0.000 1.908 257 A HA -0.282 4.513 4.320 0.793 0.000 0.218 257 A C 1.876 179.488 177.584 0.046 0.000 1.181 257 A CA 2.175 54.222 52.037 0.016 0.000 0.627 257 A CB -0.485 18.527 19.000 0.019 0.000 0.818 257 A HN 0.762 nan 8.150 nan 0.000 0.445 258 Q N -1.189 118.622 119.800 0.018 0.000 2.239 258 Q HA 0.433 5.249 4.340 0.793 0.000 0.219 258 Q C 0.755 176.763 176.000 0.013 0.000 0.901 258 Q CA 0.316 56.130 55.803 0.018 0.000 0.949 258 Q CB 0.062 28.806 28.738 0.010 0.000 1.038 258 Q HN 0.443 nan 8.270 nan 0.000 0.458 259 L N -1.616 119.625 121.223 0.031 0.000 2.885 259 L HA 0.191 5.007 4.340 0.793 0.000 0.251 259 L C 1.335 178.257 176.870 0.088 0.000 1.071 259 L CA 0.224 55.083 54.840 0.032 0.000 0.956 259 L CB 0.017 42.080 42.059 0.007 0.000 1.483 259 L HN 0.254 nan 8.230 nan 0.000 0.525 260 Y N 1.452 121.738 120.300 -0.023 0.000 2.220 260 Y HA -0.127 4.898 4.550 0.792 0.000 0.291 260 Y C 2.299 178.202 175.900 0.006 0.000 1.129 260 Y CA 2.356 60.454 58.100 -0.004 0.000 1.161 260 Y CB -0.054 38.407 38.460 0.002 0.000 0.997 260 Y HN 0.315 nan 8.280 nan 0.000 0.522 261 K N -1.587 118.790 120.400 -0.039 0.000 2.044 261 K HA -0.012 4.784 4.320 0.793 0.000 0.204 261 K C 1.304 177.848 176.600 -0.094 0.000 1.049 261 K CA 1.715 57.923 56.287 -0.131 0.000 0.945 261 K CB -0.896 31.587 32.500 -0.028 0.000 0.724 261 K HN 0.043 nan 8.250 nan 0.000 0.440 262 T N 1.200 115.731 114.554 -0.038 0.000 3.509 262 T HA 0.140 4.966 4.350 0.793 0.000 0.250 262 T C 0.806 175.486 174.700 -0.033 0.000 1.076 262 T CA 0.393 62.475 62.100 -0.030 0.000 0.966 262 T CB -0.199 68.662 68.868 -0.013 0.000 1.046 262 T HN 0.328 nan 8.240 nan 0.000 0.591 263 L N -1.432 119.757 121.223 -0.055 0.000 3.699 263 L HA 0.411 5.226 4.340 0.793 0.000 0.344 263 L C 1.675 178.495 176.870 -0.083 0.000 1.196 263 L CA -0.030 54.784 54.840 -0.044 0.000 1.202 263 L CB 0.135 42.190 42.059 -0.007 0.000 1.592 263 L HN -0.055 nan 8.230 nan 0.000 0.631 264 K N 1.878 122.186 120.400 -0.153 0.000 1.964 264 K HA 0.060 4.855 4.320 0.793 0.000 0.218 264 K C 0.940 177.474 176.600 -0.109 0.000 1.043 264 K CA 1.260 57.427 56.287 -0.200 0.000 0.966 264 K CB -0.238 32.098 32.500 -0.274 0.000 0.739 264 K HN 0.262 nan 8.250 nan 0.000 0.443 265 A N 0.955 123.722 122.820 -0.089 0.000 1.797 265 A HA -0.151 4.644 4.320 0.793 0.000 0.241 265 A C -0.101 177.454 177.584 -0.047 0.000 1.262 265 A CA 1.004 53.007 52.037 -0.057 0.000 0.738 265 A CB -1.679 17.295 19.000 -0.043 0.000 1.189 265 A HN 0.728 nan 8.150 nan 0.000 0.272 266 S N -1.517 114.156 115.700 -0.046 0.000 2.614 266 S HA 0.910 5.855 4.470 0.793 0.000 0.271 266 S C -0.398 174.182 174.600 -0.034 0.000 1.053 266 S CA -0.019 58.160 58.200 -0.035 0.000 0.969 266 S CB -0.057 63.123 63.200 -0.034 0.000 1.218 266 S HN 2.880 nan 8.310 nan 0.000 0.470 279 H N 1.735 120.863 119.070 0.098 0.000 2.566 279 H HA 0.083 5.114 4.556 0.793 0.000 0.280 279 H C 1.565 176.987 175.328 0.158 0.000 1.042 279 H CA 0.956 57.072 56.048 0.114 0.000 1.168 279 H CB 0.307 30.154 29.762 0.141 0.000 1.340 279 H HN 0.327 nan 8.280 nan 0.000 0.597 280 E N -0.017 120.292 120.200 0.182 0.000 2.045 280 E HA -0.101 4.724 4.350 0.793 0.000 0.190 280 E C 1.965 178.580 176.600 0.025 0.000 0.968 280 E CA 0.648 57.159 56.400 0.184 0.000 0.813 280 E CB -0.045 29.770 29.700 0.193 0.000 0.780 280 E HN 0.487 nan 8.360 nan 0.000 0.455 281 Q N -0.419 119.395 119.800 0.023 0.000 2.522 281 Q HA -0.198 4.618 4.340 0.793 0.000 0.216 281 Q C 1.585 177.556 176.000 -0.048 0.000 0.986 281 Q CA 1.040 56.842 55.803 -0.000 0.000 0.901 281 Q CB 0.134 28.878 28.738 0.011 0.000 0.954 281 Q HN 0.293 nan 8.270 nan 0.000 0.502 282 Q N -1.560 118.166 119.800 -0.124 0.000 2.349 282 Q HA 0.104 4.920 4.340 0.793 0.000 0.209 282 Q C 1.086 176.961 176.000 -0.208 0.000 0.920 282 Q CA 0.812 56.502 55.803 -0.188 0.000 0.901 282 Q CB 0.512 29.040 28.738 -0.349 0.000 1.021 282 Q HN 0.344 nan 8.270 nan 0.000 0.519 283 A N 1.053 123.687 122.820 -0.310 0.000 2.310 283 A HA 0.049 4.844 4.320 0.793 0.000 0.230 283 A C 1.229 178.712 177.584 -0.169 0.000 1.294 283 A CA 0.851 52.657 52.037 -0.386 0.000 0.898 283 A CB -0.335 18.049 19.000 -1.027 0.000 0.917 283 A HN 0.317 nan 8.150 nan 0.000 0.491 284 T N -4.089 110.440 114.554 -0.041 0.000 3.087 284 T HA 0.190 5.015 4.350 0.793 0.000 0.283 284 T C 0.187 175.004 174.700 0.195 0.000 0.956 284 T CA -0.381 61.755 62.100 0.060 0.000 0.894 284 T CB 0.186 69.073 68.868 0.032 0.000 1.160 284 T HN 0.270 nan 8.240 nan 0.000 0.532 285 E N 1.578 121.849 120.200 0.119 0.000 2.404 285 E HA 0.196 5.022 4.350 0.793 0.000 0.261 285 E C -0.495 176.140 176.600 0.058 0.000 1.074 285 E CA -0.332 56.112 56.400 0.074 0.000 0.917 285 E CB 0.763 30.466 29.700 0.006 0.000 0.965 285 E HN 0.194 nan 8.360 nan 0.000 0.433 286 L N 3.106 124.289 121.223 -0.066 0.000 2.259 286 L HA 0.214 5.030 4.340 0.793 0.000 0.288 286 L C -0.381 176.331 176.870 -0.264 0.000 1.051 286 L CA -0.380 54.312 54.840 -0.248 0.000 0.824 286 L CB 0.920 42.787 42.059 -0.321 0.000 1.206 286 L HN 0.180 nan 8.230 nan 0.000 0.429 287 V N 3.474 123.095 119.914 -0.489 0.000 2.394 287 V HA 0.776 5.372 4.120 0.793 0.000 0.282 287 V C 0.342 175.889 176.094 -0.912 0.000 1.031 287 V CA -0.583 61.262 62.300 -0.759 0.000 0.881 287 V CB 1.425 32.572 31.823 -1.128 0.000 0.982 287 V HN 0.863 nan 8.190 nan 0.000 0.451 288 A N 4.821 127.193 122.820 -0.747 0.000 2.427 288 A HA 0.846 5.641 4.320 0.793 0.000 0.298 288 A C -1.700 175.435 177.584 -0.749 0.000 1.036 288 A CA -0.468 51.118 52.037 -0.753 0.000 0.701 288 A CB 1.278 19.874 19.000 -0.674 0.000 1.250 288 A HN 0.699 nan 8.150 nan 0.000 0.412 289 Y N 1.581 121.647 120.300 -0.390 0.000 2.361 289 Y HA 0.597 5.623 4.550 0.792 0.000 0.337 289 Y C -0.147 175.644 175.900 -0.182 0.000 0.965 289 Y CA -0.590 57.375 58.100 -0.225 0.000 1.091 289 Y CB 2.044 40.431 38.460 -0.121 0.000 1.182 289 Y HN 0.689 nan 8.280 nan 0.000 0.450 290 I N 2.279 122.858 120.570 0.016 0.000 2.607 290 I HA 0.897 5.542 4.170 0.793 0.000 0.305 290 I C 0.009 176.170 176.117 0.073 0.000 0.995 290 I CA -0.291 61.035 61.300 0.045 0.000 1.148 290 I CB 1.614 39.642 38.000 0.047 0.000 1.323 290 I HN 0.656 nan 8.210 nan 0.000 0.461 291 G N 6.302 115.155 108.800 0.088 0.000 2.677 291 G HA2 0.548 4.983 3.960 0.793 0.000 0.291 291 G HA3 0.548 4.983 3.960 0.793 0.000 0.291 291 G C -0.997 173.961 174.900 0.096 0.000 1.435 291 G CA -0.530 44.606 45.100 0.060 0.000 0.826 291 G HN 0.888 nan 8.290 nan 0.000 0.491 292 I N -1.741 118.852 120.570 0.039 0.000 4.019 292 I HA 0.788 5.434 4.170 0.793 0.000 0.257 292 I C 1.355 177.484 176.117 0.020 0.000 1.421 292 I CA -0.783 60.558 61.300 0.069 0.000 0.967 292 I CB 1.041 38.923 38.000 -0.198 0.000 1.591 292 I HN 0.593 nan 8.210 nan 0.000 0.671 293 G N 1.808 110.602 108.800 -0.011 0.000 3.327 293 G HA2 0.029 4.464 3.960 0.793 0.000 0.218 293 G HA3 0.029 4.464 3.960 0.793 0.000 0.218 293 G C 0.494 175.353 174.900 -0.068 0.000 1.261 293 G CA 0.206 45.318 45.100 0.018 0.000 1.438 293 G HN 0.778 nan 8.290 nan 0.000 0.530 294 S N -0.835 114.815 115.700 -0.084 0.000 2.643 294 S HA -0.040 4.905 4.470 0.793 0.000 0.310 294 S C 0.519 175.074 174.600 -0.076 0.000 1.253 294 S CA 0.629 58.768 58.200 -0.103 0.000 1.047 294 S CB 1.389 64.543 63.200 -0.078 0.000 0.767 294 S HN 0.415 nan 8.310 nan 0.000 0.498 295 D N 0.366 120.713 120.400 -0.089 0.000 2.345 295 D HA 0.052 5.168 4.640 0.793 0.000 0.290 295 D C 1.245 177.506 176.300 -0.065 0.000 1.107 295 D CA 0.625 54.587 54.000 -0.064 0.000 0.836 295 D CB 0.330 41.095 40.800 -0.058 0.000 1.406 295 D HN 0.708 nan 8.370 nan 0.000 0.532 296 T N -2.789 111.713 114.554 -0.086 0.000 3.092 296 T HA 0.343 5.168 4.350 0.793 0.000 0.273 296 T C 0.176 174.827 174.700 -0.081 0.000 0.898 296 T CA -0.148 61.907 62.100 -0.074 0.000 0.868 296 T CB 0.049 68.874 68.868 -0.071 0.000 1.228 296 T HN -0.102 nan 8.240 nan 0.000 0.555 297 S N 1.947 117.579 115.700 -0.113 0.000 2.537 297 S HA 0.337 5.283 4.470 0.793 0.000 0.275 297 S C 0.944 175.498 174.600 -0.077 0.000 1.272 297 S CA -0.663 57.472 58.200 -0.109 0.000 1.050 297 S CB 1.609 64.694 63.200 -0.191 0.000 0.961 297 S HN 0.396 nan 8.310 nan 0.000 0.496 298 E N 1.625 121.795 120.200 -0.051 0.000 2.085 298 E HA -0.132 4.694 4.350 0.793 0.000 0.194 298 E C 0.417 176.972 176.600 -0.075 0.000 0.994 298 E CA 0.701 57.066 56.400 -0.058 0.000 0.801 298 E CB 0.005 29.681 29.700 -0.040 0.000 0.743 298 E HN 0.597 nan 8.360 nan 0.000 0.453 299 R N 0.844 121.318 120.500 -0.043 0.000 2.139 299 R HA -0.105 4.711 4.340 0.793 0.000 0.344 299 R C -1.251 175.091 176.300 0.070 0.000 1.012 299 R CA -0.190 55.900 56.100 -0.017 0.000 0.545 299 R CB -1.351 28.913 30.300 -0.060 0.000 1.784 299 R HN 0.003 nan 8.270 nan 0.000 0.420 300 Q N 1.884 121.728 119.800 0.073 0.000 2.437 300 Q HA -0.156 4.659 4.340 0.793 0.000 0.363 300 Q C -0.190 175.900 176.000 0.150 0.000 1.206 300 Q CA 1.480 57.340 55.803 0.094 0.000 1.070 300 Q CB 0.421 29.177 28.738 0.030 0.000 1.208 300 Q HN 0.507 nan 8.270 nan 0.000 0.423 301 Q N 2.210 122.038 119.800 0.046 0.000 2.307 301 Q HA 0.425 5.240 4.340 0.793 0.000 0.262 301 Q C -1.268 174.527 176.000 -0.341 0.000 0.961 301 Q CA -0.532 55.120 55.803 -0.252 0.000 0.882 301 Q CB 0.735 29.257 28.738 -0.360 0.000 1.264 301 Q HN 0.578 nan 8.270 nan 0.000 0.446 302 L N 2.888 123.827 121.223 -0.475 0.000 2.375 302 L HA 0.209 5.024 4.340 0.793 0.000 0.271 302 L C 0.960 177.449 176.870 -0.635 0.000 1.107 302 L CA -0.767 53.732 54.840 -0.568 0.000 0.806 302 L CB 0.533 42.169 42.059 -0.705 0.000 1.146 302 L HN 0.766 nan 8.230 nan 0.000 0.447 303 D N 1.488 121.509 120.400 -0.631 0.000 2.087 303 D HA -0.173 4.943 4.640 0.793 0.000 0.218 303 D C 1.252 177.333 176.300 -0.365 0.000 0.982 303 D CA 1.542 55.265 54.000 -0.462 0.000 0.900 303 D CB -0.005 40.567 40.800 -0.379 0.000 1.072 303 D HN 0.576 nan 8.370 nan 0.000 0.459 304 F N -0.888 118.898 119.950 -0.274 0.000 2.890 304 F HA -0.305 4.698 4.527 0.793 0.000 0.346 304 F C 0.627 176.289 175.800 -0.229 0.000 0.660 304 F CA 0.098 57.937 58.000 -0.269 0.000 1.091 304 F CB -1.846 36.991 39.000 -0.271 0.000 1.535 304 F HN 0.004 nan 8.300 nan 0.000 0.314 305 S N -0.111 115.557 115.700 -0.052 0.000 2.572 305 S HA 0.165 5.110 4.470 0.793 0.000 0.279 305 S C 1.016 175.578 174.600 -0.063 0.000 1.341 305 S CA 0.039 58.200 58.200 -0.064 0.000 1.043 305 S CB 1.692 64.840 63.200 -0.087 0.000 0.887 305 S HN 0.178 nan 8.310 nan 0.000 0.516 306 T N 2.481 117.008 114.554 -0.045 0.000 2.881 306 T HA 0.032 4.857 4.350 0.793 0.000 0.270 306 T C 1.466 176.140 174.700 -0.043 0.000 1.068 306 T CA 1.473 63.549 62.100 -0.039 0.000 1.131 306 T CB -0.661 68.198 68.868 -0.014 0.000 0.871 306 T HN 0.906 nan 8.240 nan 0.000 0.479 307 G N 1.326 110.099 108.800 -0.045 0.000 3.474 307 G HA2 0.222 4.657 3.960 0.793 0.000 0.269 307 G HA3 0.222 4.657 3.960 0.793 0.000 0.269 307 G C 0.041 174.908 174.900 -0.055 0.000 1.339 307 G CA -0.373 44.702 45.100 -0.042 0.000 1.258 307 G HN 0.312 nan 8.290 nan 0.000 0.560 308 K N 0.652 121.009 120.400 -0.071 0.000 2.164 308 K HA 0.497 5.293 4.320 0.793 0.000 0.258 308 K C 0.142 176.699 176.600 -0.071 0.000 0.951 308 K CA -0.689 55.546 56.287 -0.087 0.000 0.844 308 K CB 1.912 34.334 32.500 -0.130 0.000 1.099 308 K HN 0.011 nan 8.250 nan 0.000 0.435 309 V N 2.265 122.147 119.914 -0.052 0.000 2.607 309 V HA 0.292 4.887 4.120 0.793 0.000 0.289 309 V C 0.868 176.951 176.094 -0.017 0.000 1.053 309 V CA -0.515 61.771 62.300 -0.024 0.000 0.996 309 V CB 1.254 33.079 31.823 0.004 0.000 0.995 309 V HN 0.914 nan 8.190 nan 0.000 0.476 310 R N 1.824 122.322 120.500 -0.004 0.000 2.061 310 R HA 0.109 4.925 4.340 0.793 0.000 0.230 310 R C 1.079 177.451 176.300 0.121 0.000 1.140 310 R CA 1.165 57.275 56.100 0.017 0.000 0.940 310 R CB -0.922 29.389 30.300 0.018 0.000 0.839 310 R HN 1.009 nan 8.270 nan 0.000 0.429 320 N N 0.010 118.766 118.700 0.093 0.000 2.671 320 N HA 0.420 5.635 4.740 0.793 0.000 0.303 320 N C -0.451 175.152 175.510 0.156 0.000 1.351 320 N CA -0.077 53.039 53.050 0.110 0.000 0.991 320 N CB 0.529 39.063 38.487 0.079 0.000 1.307 320 N HN 0.190 nan 8.380 nan 0.000 0.512 321 I N 1.432 122.113 120.570 0.185 0.000 2.388 321 I HA 0.046 4.691 4.170 0.793 0.000 0.281 321 I C 0.828 177.116 176.117 0.285 0.000 1.046 321 I CA -0.669 60.780 61.300 0.248 0.000 1.187 321 I CB 0.501 38.654 38.000 0.253 0.000 1.351 321 I HN 0.307 nan 8.210 nan 0.000 0.472 322 Y N 5.294 125.719 120.300 0.208 0.000 2.002 322 Y HA -0.281 4.745 4.550 0.793 0.000 0.268 322 Y C 0.650 176.615 175.900 0.109 0.000 1.177 322 Y CA 1.751 59.959 58.100 0.181 0.000 1.111 322 Y CB 0.356 38.984 38.460 0.280 0.000 0.952 322 Y HN 0.573 nan 8.280 nan 0.000 0.491 323 D N -2.275 118.120 120.400 -0.008 0.000 2.745 323 D HA 0.141 5.256 4.640 0.793 0.000 0.221 323 D C -2.059 174.302 176.300 0.102 0.000 1.237 323 D CA -0.489 53.436 54.000 -0.126 0.000 0.781 323 D CB 0.716 41.254 40.800 -0.436 0.000 1.575 323 D HN 0.168 nan 8.370 nan 0.000 0.482 324 Y N 0.439 120.744 120.300 0.009 0.000 2.462 324 Y HA 0.768 5.793 4.550 0.792 0.000 0.346 324 Y C -1.229 174.575 175.900 -0.161 0.000 0.976 324 Y CA -1.171 56.866 58.100 -0.105 0.000 1.044 324 Y CB 1.376 39.536 38.460 -0.500 0.000 1.230 324 Y HN 0.502 nan 8.280 nan 0.000 0.455 325 C N 3.625 122.810 119.300 -0.192 0.000 2.797 325 C HA 0.960 5.895 4.460 0.793 0.000 0.306 325 C C -0.669 174.165 174.990 -0.260 0.000 1.207 325 C CA -0.060 58.676 59.018 -0.469 0.000 1.507 325 C CB 0.592 27.677 27.740 -1.091 0.000 2.028 325 C HN 1.254 nan 8.230 nan 0.000 0.475 326 A N 3.097 125.792 122.820 -0.208 0.000 2.342 326 A HA 0.836 5.632 4.320 0.793 0.000 0.323 326 A C -0.249 177.268 177.584 -0.111 0.000 1.125 326 A CA -0.088 51.892 52.037 -0.095 0.000 0.785 326 A CB 1.099 20.082 19.000 -0.028 0.000 1.221 326 A HN 1.870 nan 8.150 nan 0.000 0.463 327 A N 3.430 126.228 122.820 -0.037 0.000 2.736 327 A HA 0.506 5.302 4.320 0.793 0.000 0.335 327 A C 0.350 177.930 177.584 -0.008 0.000 1.446 327 A CA -0.643 51.371 52.037 -0.039 0.000 1.028 327 A CB -0.157 18.849 19.000 0.010 0.000 1.154 327 A HN 0.636 nan 8.150 nan 0.000 0.507 328 K N 1.493 121.843 120.400 -0.084 0.000 3.101 328 K HA 0.129 4.924 4.320 0.793 0.000 0.229 328 K C 0.216 176.633 176.600 -0.304 0.000 1.232 328 K CA 0.341 56.552 56.287 -0.126 0.000 1.210 328 K CB -0.934 31.472 32.500 -0.157 0.000 1.284 328 K HN 0.474 nan 8.250 nan 0.000 0.448 329 T N -3.344 111.141 114.554 -0.115 0.000 3.009 329 T HA 0.261 5.087 4.350 0.793 0.000 0.267 329 T C 0.646 175.529 174.700 0.306 0.000 0.942 329 T CA -0.437 61.673 62.100 0.017 0.000 0.883 329 T CB -0.073 68.785 68.868 -0.017 0.000 1.192 329 T HN 0.113 nan 8.240 nan 0.000 0.524 330 L N 2.981 124.245 121.223 0.068 0.000 2.506 330 L HA 0.428 5.243 4.340 0.793 0.000 0.281 330 L C -0.203 176.351 176.870 -0.527 0.000 1.228 330 L CA -0.199 54.503 54.840 -0.231 0.000 0.850 330 L CB -0.044 41.781 42.059 -0.390 0.000 1.110 330 L HN 0.555 nan 8.230 nan 0.000 0.496 331 Y N 1.067 120.825 120.300 -0.902 0.000 2.598 331 Y HA 0.574 5.599 4.550 0.793 0.000 0.333 331 Y C -1.558 174.115 175.900 -0.379 0.000 1.196 331 Y CA -1.240 56.422 58.100 -0.729 0.000 1.145 331 Y CB 0.752 38.964 38.460 -0.413 0.000 1.349 331 Y HN 0.392 nan 8.280 nan 0.000 0.469 332 I N 3.074 123.483 120.570 -0.268 0.000 2.441 332 I HA 0.598 5.244 4.170 0.793 0.000 0.295 332 I C -0.384 175.598 176.117 -0.225 0.000 0.994 332 I CA -0.513 60.581 61.300 -0.344 0.000 1.144 332 I CB 1.774 39.634 38.000 -0.234 0.000 1.314 332 I HN 0.856 nan 8.210 nan 0.000 0.445 333 S N 4.114 119.655 115.700 -0.264 0.000 2.672 333 S HA 0.161 5.107 4.470 0.793 0.000 0.276 333 S C 0.970 175.468 174.600 -0.171 0.000 1.207 333 S CA -0.428 57.677 58.200 -0.159 0.000 1.002 333 S CB 0.965 64.099 63.200 -0.110 0.000 0.998 333 S HN 0.777 nan 8.310 nan 0.000 0.542 334 D N 1.250 121.549 120.400 -0.168 0.000 2.348 334 D HA -0.095 5.020 4.640 0.793 0.000 0.216 334 D C 1.555 177.821 176.300 -0.056 0.000 0.970 334 D CA 1.032 54.953 54.000 -0.131 0.000 0.889 334 D CB -0.465 40.304 40.800 -0.051 0.000 0.912 334 D HN 0.475 nan 8.370 nan 0.000 0.524 335 S N -0.439 115.226 115.700 -0.059 0.000 2.515 335 S HA -0.124 4.821 4.470 0.793 0.000 0.231 335 S C 0.801 175.365 174.600 -0.060 0.000 0.987 335 S CA 0.115 58.289 58.200 -0.044 0.000 0.936 335 S CB -0.067 63.107 63.200 -0.043 0.000 0.766 335 S HN 0.086 nan 8.310 nan 0.000 0.528 336 D N 2.076 122.422 120.400 -0.090 0.000 2.479 336 D HA 0.237 5.353 4.640 0.793 0.000 0.218 336 D C -0.684 175.577 176.300 -0.065 0.000 1.131 336 D CA -0.197 53.746 54.000 -0.095 0.000 0.916 336 D CB 0.509 41.215 40.800 -0.156 0.000 1.022 336 D HN 0.289 nan 8.370 nan 0.000 0.515 337 K N 3.547 123.926 120.400 -0.036 0.000 3.001 337 K HA 0.226 5.021 4.320 0.793 0.000 0.257 337 K C 0.288 176.885 176.600 -0.006 0.000 1.290 337 K CA -0.216 56.059 56.287 -0.019 0.000 1.252 337 K CB 0.676 33.171 32.500 -0.007 0.000 1.656 337 K HN 0.089 nan 8.250 nan 0.000 0.351 338 R N 0.283 120.781 120.500 -0.004 0.000 2.664 338 R HA 0.248 5.064 4.340 0.793 0.000 0.286 338 R C 0.541 176.845 176.300 0.007 0.000 0.967 338 R CA -0.642 55.475 56.100 0.029 0.000 0.933 338 R CB 1.353 31.694 30.300 0.068 0.000 1.146 338 R HN 0.078 nan 8.270 nan 0.000 0.468 339 K N 0.721 121.117 120.400 -0.005 0.000 2.243 339 K HA 0.050 4.846 4.320 0.793 0.000 0.201 339 K C -0.120 176.238 176.600 -0.402 0.000 1.051 339 K CA 1.101 57.283 56.287 -0.176 0.000 0.970 339 K CB 0.353 32.770 32.500 -0.139 0.000 0.755 339 K HN 0.377 nan 8.250 nan 0.000 0.465 340 Y N -1.074 119.249 120.300 0.039 0.000 2.705 340 Y HA 0.443 5.468 4.550 0.793 0.000 0.332 340 Y C -0.844 175.158 175.900 0.170 0.000 1.157 340 Y CA -1.509 56.593 58.100 0.003 0.000 1.091 340 Y CB 1.871 40.297 38.460 -0.056 0.000 1.301 340 Y HN -0.071 nan 8.280 nan 0.000 0.488 341 F N -0.472 119.577 119.950 0.165 0.000 2.740 341 F HA 0.481 5.484 4.527 0.793 0.000 0.312 341 F C -2.470 173.379 175.800 0.083 0.000 1.121 341 F CA -1.257 56.799 58.000 0.092 0.000 0.977 341 F CB 0.930 39.962 39.000 0.053 0.000 1.265 341 F HN 0.378 nan 8.300 nan 0.000 0.443 342 D N 3.170 123.729 120.400 0.264 0.000 2.457 342 D HA 0.497 5.613 4.640 0.793 0.000 0.240 342 D C -0.468 175.976 176.300 0.240 0.000 1.041 342 D CA -0.494 53.575 54.000 0.114 0.000 0.861 342 D CB 2.258 43.098 40.800 0.068 0.000 1.394 342 D HN 0.846 nan 8.370 nan 0.000 0.473 343 L N 0.834 122.141 121.223 0.139 0.000 2.473 343 L HA 0.169 4.985 4.340 0.793 0.000 0.268 343 L C 0.653 177.614 176.870 0.151 0.000 1.215 343 L CA -0.004 54.944 54.840 0.180 0.000 0.823 343 L CB 0.148 42.269 42.059 0.102 0.000 1.099 343 L HN 0.409 nan 8.230 nan 0.000 0.483 344 N N 1.218 120.012 118.700 0.156 0.000 2.549 344 N HA 0.478 5.693 4.740 0.793 0.000 0.281 344 N C -1.477 174.121 175.510 0.147 0.000 1.084 344 N CA -0.236 52.896 53.050 0.136 0.000 0.862 344 N CB 1.850 40.396 38.487 0.098 0.000 1.333 344 N HN 0.645 nan 8.380 nan 0.000 0.523 345 A N 2.604 125.555 122.820 0.219 0.000 2.318 345 A HA 0.636 5.432 4.320 0.793 0.000 0.324 345 A C -0.556 177.170 177.584 0.237 0.000 1.170 345 A CA -0.477 51.705 52.037 0.241 0.000 0.810 345 A CB 1.185 20.477 19.000 0.486 0.000 1.198 345 A HN 0.553 nan 8.150 nan 0.000 0.484 346 Q N 0.975 120.784 119.800 0.014 0.000 2.325 346 Q HA 0.674 5.490 4.340 0.793 0.000 0.270 346 Q C -1.741 174.176 176.000 -0.137 0.000 1.020 346 Q CA 0.087 55.930 55.803 0.067 0.000 0.785 346 Q CB 1.338 30.152 28.738 0.127 0.000 1.259 346 Q HN 0.604 nan 8.270 nan 0.000 0.452 347 F N 4.134 124.144 119.950 0.100 0.000 2.508 347 F HA 0.760 5.763 4.527 0.794 0.000 0.325 347 F C -0.372 175.463 175.800 0.059 0.000 1.090 347 F CA -0.955 57.035 58.000 -0.016 0.000 0.945 347 F CB 1.191 40.214 39.000 0.039 0.000 1.156 347 F HN 0.463 nan 8.300 nan 0.000 0.463 348 F N -0.032 119.949 119.950 0.052 0.000 2.773 348 F HA 0.634 5.636 4.527 0.792 0.000 0.314 348 F C -2.244 173.484 175.800 -0.120 0.000 1.160 348 F CA -2.146 55.859 58.000 0.008 0.000 0.920 348 F CB 0.662 39.706 39.000 0.075 0.000 1.323 348 F HN 0.335 nan 8.300 nan 0.000 0.457 349 Y N 1.091 121.665 120.300 0.457 0.000 2.335 349 Y HA 0.506 5.532 4.550 0.792 0.000 0.323 349 Y C 1.583 177.672 175.900 0.316 0.000 1.224 349 Y CA 0.364 58.616 58.100 0.254 0.000 1.241 349 Y CB 1.825 40.369 38.460 0.139 0.000 1.235 349 Y HN 0.937 nan 8.280 nan 0.000 0.492 350 G N 0.518 109.507 108.800 0.316 0.000 2.556 350 G HA2 -0.345 4.090 3.960 0.793 0.000 0.220 350 G HA3 -0.345 4.090 3.960 0.793 0.000 0.220 350 G C 1.013 175.971 174.900 0.098 0.000 1.156 350 G CA 1.144 46.349 45.100 0.175 0.000 0.766 350 G HN 0.898 nan 8.290 nan 0.000 0.583 351 C N 0.662 119.967 119.300 0.008 0.000 2.980 351 C HA 0.571 5.506 4.460 0.793 0.000 0.486 351 C C 1.966 176.965 174.990 0.015 0.000 1.258 351 C CA -0.878 58.077 59.018 -0.105 0.000 1.481 351 C CB -1.753 25.827 27.740 -0.267 0.000 1.742 351 C HN 1.223 nan 8.230 nan 0.000 0.617 352 G N 0.891 109.714 108.800 0.038 0.000 2.380 352 G HA2 -0.333 4.103 3.960 0.793 0.000 0.298 352 G HA3 -0.333 4.103 3.960 0.793 0.000 0.298 352 G C -0.079 174.811 174.900 -0.017 0.000 0.989 352 G CA 0.983 46.041 45.100 -0.071 0.000 0.836 352 G HN 0.761 nan 8.290 nan 0.000 0.511 353 M N 0.888 120.575 119.600 0.144 0.000 2.188 353 M HA 0.494 5.449 4.480 0.793 0.000 0.357 353 M C 0.568 177.047 176.300 0.298 0.000 1.204 353 M CA -0.574 54.843 55.300 0.195 0.000 1.095 353 M CB 0.641 33.374 32.600 0.221 0.000 1.604 353 M HN 0.311 nan 8.290 nan 0.000 0.464 354 E N 3.562 123.885 120.200 0.204 0.000 2.371 354 E HA 0.199 5.024 4.350 0.793 0.000 0.257 354 E C 0.051 176.827 176.600 0.293 0.000 1.134 354 E CA -0.477 56.062 56.400 0.231 0.000 0.919 354 E CB 1.157 30.931 29.700 0.125 0.000 1.025 354 E HN 0.572 nan 8.360 nan 0.000 0.438 355 I N -0.926 119.820 120.570 0.293 0.000 3.557 355 I HA 0.321 4.967 4.170 0.793 0.000 0.259 355 I C 0.777 177.069 176.117 0.291 0.000 1.108 355 I CA 0.640 62.142 61.300 0.337 0.000 1.536 355 I CB 0.092 38.320 38.000 0.381 0.000 1.727 355 I HN 0.682 nan 8.210 nan 0.000 0.408 356 G N -0.501 108.413 108.800 0.190 0.000 2.342 356 G HA2 0.524 4.960 3.960 0.793 0.000 0.297 356 G HA3 0.524 4.960 3.960 0.793 0.000 0.297 356 G C -1.476 173.204 174.900 -0.368 0.000 1.313 356 G CA 0.084 45.116 45.100 -0.113 0.000 0.830 356 G HN 0.443 nan 8.290 nan 0.000 0.506 357 G N -0.712 107.628 108.800 -0.767 0.000 2.744 357 G HA2 0.712 5.147 3.960 0.793 0.000 0.286 357 G HA3 0.712 5.147 3.960 0.793 0.000 0.286 357 G C -1.110 173.306 174.900 -0.806 0.000 1.497 357 G CA -0.491 44.252 45.100 -0.596 0.000 1.070 357 G HN 0.527 nan 8.290 nan 0.000 0.539 358 F N 0.936 120.891 119.950 0.009 0.000 2.613 358 F HA 0.827 5.829 4.527 0.792 0.000 0.342 358 F C 0.343 176.144 175.800 0.002 0.000 1.066 358 F CA -1.349 56.590 58.000 -0.101 0.000 1.002 358 F CB 2.310 41.116 39.000 -0.323 0.000 1.319 358 F HN 0.474 nan 8.300 nan 0.000 0.495 359 V N -1.429 118.618 119.914 0.222 0.000 2.932 359 V HA 0.765 5.361 4.120 0.793 0.000 0.307 359 V C -0.470 175.719 176.094 0.159 0.000 1.147 359 V CA -0.797 61.599 62.300 0.160 0.000 0.951 359 V CB 0.960 32.851 31.823 0.113 0.000 1.031 359 V HN 0.995 nan 8.190 nan 0.000 0.426 360 S N 3.360 119.102 115.700 0.071 0.000 2.694 360 S HA 0.551 5.497 4.470 0.793 0.000 0.278 360 S C 0.118 174.732 174.600 0.023 0.000 1.152 360 S CA -0.612 57.583 58.200 -0.009 0.000 1.010 360 S CB 1.037 63.984 63.200 -0.423 0.000 1.104 360 S HN 0.944 nan 8.310 nan 0.000 0.547 361 Q N 0.733 120.584 119.800 0.085 0.000 2.535 361 Q HA 0.223 5.039 4.340 0.793 0.000 0.228 361 Q C 0.193 176.247 176.000 0.090 0.000 1.062 361 Q CA -0.177 55.698 55.803 0.119 0.000 0.967 361 Q CB 0.301 29.145 28.738 0.177 0.000 1.273 361 Q HN 0.629 nan 8.270 nan 0.000 0.554 362 R N 0.774 121.316 120.500 0.069 0.000 2.738 362 R HA 0.336 5.152 4.340 0.793 0.000 0.268 362 R C 0.098 176.416 176.300 0.031 0.000 1.062 362 R CA 0.155 56.267 56.100 0.020 0.000 1.158 362 R CB -0.214 30.065 30.300 -0.034 0.000 1.046 362 R HN 0.485 nan 8.270 nan 0.000 0.493 363 I N 0.719 121.171 120.570 -0.198 0.000 2.533 363 I HA 0.275 4.921 4.170 0.793 0.000 0.290 363 I C 0.200 176.079 176.117 -0.395 0.000 1.056 363 I CA -0.884 60.182 61.300 -0.390 0.000 1.057 363 I CB 2.386 39.853 38.000 -0.890 0.000 1.240 363 I HN 0.392 nan 8.210 nan 0.000 0.423 364 K N 4.263 124.394 120.400 -0.448 0.000 2.154 364 K HA 0.581 5.376 4.320 0.793 0.000 0.264 364 K C -1.086 175.284 176.600 -0.383 0.000 1.008 364 K CA -0.451 55.476 56.287 -0.601 0.000 0.937 364 K CB 1.537 33.557 32.500 -0.799 0.000 1.002 364 K HN 0.344 nan 8.250 nan 0.000 0.469 365 V N 5.662 125.364 119.914 -0.353 0.000 2.435 365 V HA 0.387 4.982 4.120 0.793 0.000 0.290 365 V C -0.075 175.929 176.094 -0.150 0.000 1.030 365 V CA -0.699 61.521 62.300 -0.134 0.000 0.881 365 V CB 1.077 32.872 31.823 -0.047 0.000 0.983 365 V HN 0.655 nan 8.190 nan 0.000 0.445 366 I N 1.807 122.330 120.570 -0.077 0.000 2.608 366 I HA 0.554 5.199 4.170 0.793 0.000 0.295 366 I C 1.006 177.126 176.117 0.004 0.000 1.049 366 I CA -0.475 60.798 61.300 -0.044 0.000 1.063 366 I CB 2.416 40.399 38.000 -0.029 0.000 1.248 366 I HN 0.556 nan 8.210 nan 0.000 0.424 367 S N 3.335 119.059 115.700 0.041 0.000 2.368 367 S HA 0.067 5.012 4.470 0.793 0.000 0.224 367 S C 0.666 175.353 174.600 0.146 0.000 1.029 367 S CA 0.676 58.952 58.200 0.128 0.000 0.988 367 S CB -0.063 63.233 63.200 0.160 0.000 0.838 367 S HN 0.803 nan 8.310 nan 0.000 0.462 368 K N 0.550 121.006 120.400 0.094 0.000 2.639 368 K HA 0.340 5.135 4.320 0.793 0.000 0.279 368 K C -3.497 173.142 176.600 0.065 0.000 0.976 368 K CA -1.447 54.892 56.287 0.088 0.000 0.861 368 K CB 1.331 33.884 32.500 0.088 0.000 1.436 368 K HN -0.075 nan 8.250 nan 0.000 0.400 369 P HA 0.054 nan 4.420 nan 0.000 0.270 369 P C -0.792 176.549 177.300 0.069 0.000 1.242 369 P CA -0.084 63.056 63.100 0.067 0.000 0.768 369 P CB 1.075 32.818 31.700 0.071 0.000 0.820 370 S N 2.998 118.741 115.700 0.071 0.000 2.552 370 S HA -0.015 4.931 4.470 0.793 0.000 0.289 370 S C 1.144 175.810 174.600 0.111 0.000 1.304 370 S CA 0.074 58.318 58.200 0.074 0.000 1.063 370 S CB 0.322 63.558 63.200 0.061 0.000 0.848 370 S HN 0.282 nan 8.310 nan 0.000 0.499 371 K N 3.373 123.831 120.400 0.096 0.000 2.067 371 K HA 0.132 4.928 4.320 0.793 0.000 0.203 371 K C 0.978 177.671 176.600 0.155 0.000 1.048 371 K CA 0.713 57.073 56.287 0.123 0.000 0.954 371 K CB 0.047 32.590 32.500 0.071 0.000 0.737 371 K HN 0.490 nan 8.250 nan 0.000 0.444 381 C N 1.239 120.541 119.300 0.003 0.000 4.015 381 C HA 0.337 5.272 4.460 0.793 0.000 0.323 381 C C 1.468 176.358 174.990 -0.168 0.000 1.724 381 C CA 0.130 59.069 59.018 -0.132 0.000 1.828 381 C CB -0.866 26.713 27.740 -0.269 0.000 3.083 381 C HN 0.651 nan 8.230 nan 0.000 0.640 382 K N -0.436 119.960 120.400 -0.007 0.000 2.444 382 K HA 0.180 4.976 4.320 0.793 0.000 0.193 382 K C 0.939 177.521 176.600 -0.029 0.000 1.024 382 K CA 0.603 56.907 56.287 0.029 0.000 1.077 382 K CB -0.308 32.196 32.500 0.006 0.000 0.833 382 K HN 0.633 nan 8.250 nan 0.000 0.517 383 Y N 0.478 120.783 120.300 0.009 0.000 2.481 383 Y HA 0.305 5.331 4.550 0.793 0.000 0.247 383 Y C 0.996 176.888 175.900 -0.013 0.000 1.151 383 Y CA -0.502 57.612 58.100 0.023 0.000 1.238 383 Y CB 0.798 39.312 38.460 0.091 0.000 1.179 383 Y HN -0.053 nan 8.280 nan 0.000 0.524 384 L N -1.623 119.652 121.223 0.087 0.000 3.174 384 L HA 0.274 5.089 4.340 0.793 0.000 0.283 384 L C -0.248 176.577 176.870 -0.075 0.000 1.187 384 L CA 0.016 54.862 54.840 0.010 0.000 1.018 384 L CB 0.723 42.776 42.059 -0.010 0.000 1.433 384 L HN 0.027 nan 8.230 nan 0.000 0.593 385 C N 0.523 119.738 119.300 -0.141 0.000 2.802 385 C HA 0.549 5.484 4.460 0.793 0.000 0.307 385 C C 0.213 175.165 174.990 -0.064 0.000 1.222 385 C CA -0.937 57.944 59.018 -0.229 0.000 1.580 385 C CB 2.175 29.531 27.740 -0.640 0.000 2.119 385 C HN 0.066 nan 8.230 nan 0.000 0.479 386 I N 2.625 123.182 120.570 -0.022 0.000 2.342 386 I HA 0.414 5.060 4.170 0.793 0.000 0.291 386 I C 0.693 176.890 176.117 0.134 0.000 1.010 386 I CA 0.152 61.478 61.300 0.044 0.000 1.308 386 I CB 0.933 38.942 38.000 0.015 0.000 1.400 386 I HN 0.829 nan 8.210 nan 0.000 0.488 387 A N 4.494 127.385 122.820 0.119 0.000 2.331 387 A HA 0.226 5.021 4.320 0.793 0.000 0.283 387 A C 1.312 178.854 177.584 -0.069 0.000 1.142 387 A CA -0.125 51.930 52.037 0.029 0.000 0.812 387 A CB 1.105 20.093 19.000 -0.020 0.000 1.074 387 A HN 0.847 nan 8.150 nan 0.000 0.497 388 S N 2.338 117.962 115.700 -0.127 0.000 2.429 388 S HA -0.231 4.714 4.470 0.793 0.000 0.251 388 S C 1.548 176.104 174.600 -0.073 0.000 1.104 388 S CA 2.618 60.770 58.200 -0.080 0.000 1.130 388 S CB -0.435 62.709 63.200 -0.093 0.000 1.000 388 S HN 1.390 nan 8.310 nan 0.000 0.449 389 G N 0.461 109.203 108.800 -0.097 0.000 3.337 389 G HA2 0.343 4.778 3.960 0.793 0.000 0.246 389 G HA3 0.343 4.778 3.960 0.793 0.000 0.246 389 G C 0.436 175.238 174.900 -0.163 0.000 1.131 389 G CA 0.443 45.467 45.100 -0.127 0.000 0.773 389 G HN 0.729 nan 8.290 nan 0.000 0.544 390 T N -1.967 112.507 114.554 -0.134 0.000 2.770 390 T HA 0.539 5.365 4.350 0.793 0.000 0.281 390 T C -0.060 174.568 174.700 -0.121 0.000 0.981 390 T CA -0.393 61.636 62.100 -0.118 0.000 0.955 390 T CB 1.816 70.633 68.868 -0.084 0.000 1.060 390 T HN 0.006 nan 8.240 nan 0.000 0.531 391 K N 0.196 120.533 120.400 -0.105 0.000 2.207 391 K HA 0.676 5.471 4.320 0.793 0.000 0.255 391 K C -0.568 175.999 176.600 -0.055 0.000 0.941 391 K CA -0.850 55.381 56.287 -0.092 0.000 0.825 391 K CB 1.885 34.300 32.500 -0.141 0.000 1.119 391 K HN 0.676 nan 8.250 nan 0.000 0.430 392 V N -1.689 118.218 119.914 -0.012 0.000 3.165 392 V HA 0.951 5.546 4.120 0.793 0.000 0.309 392 V C -1.552 174.563 176.094 0.036 0.000 1.267 392 V CA -1.029 61.285 62.300 0.022 0.000 1.067 392 V CB 1.764 33.624 31.823 0.061 0.000 1.082 392 V HN 0.797 nan 8.190 nan 0.000 0.451 393 A N 1.115 123.978 122.820 0.071 0.000 2.454 393 A HA 0.952 5.748 4.320 0.793 0.000 0.302 393 A C -1.263 176.443 177.584 0.204 0.000 1.079 393 A CA -0.779 51.329 52.037 0.118 0.000 0.731 393 A CB 1.705 20.753 19.000 0.080 0.000 1.299 393 A HN 1.120 nan 8.150 nan 0.000 0.413 394 L N 2.132 123.487 121.223 0.220 0.000 2.349 394 L HA 0.703 5.519 4.340 0.793 0.000 0.278 394 L C -0.910 176.117 176.870 0.261 0.000 0.996 394 L CA -0.332 54.554 54.840 0.076 0.000 0.825 394 L CB 1.209 43.088 42.059 -0.299 0.000 1.243 394 L HN 0.757 nan 8.230 nan 0.000 0.412 395 F N 0.736 120.822 119.950 0.226 0.000 2.588 395 F HA 0.684 5.686 4.527 0.792 0.000 0.314 395 F C -0.753 175.256 175.800 0.348 0.000 1.069 395 F CA -0.956 57.214 58.000 0.284 0.000 0.931 395 F CB 1.630 40.736 39.000 0.177 0.000 1.260 395 F HN 0.322 nan 8.300 nan 0.000 0.465 396 N N 1.507 120.435 118.700 0.380 0.000 2.361 396 N HA 0.664 5.880 4.740 0.793 0.000 0.302 396 N C -1.407 174.168 175.510 0.108 0.000 1.074 396 N CA -0.611 52.532 53.050 0.155 0.000 0.850 396 N CB 1.637 40.150 38.487 0.042 0.000 1.228 396 N HN 0.772 nan 8.380 nan 0.000 0.491 397 R N 1.752 122.287 120.500 0.058 0.000 2.799 397 R HA 0.566 5.382 4.340 0.793 0.000 0.270 397 R C -1.595 174.715 176.300 0.018 0.000 1.010 397 R CA -0.823 55.318 56.100 0.067 0.000 0.916 397 R CB 1.168 31.557 30.300 0.148 0.000 1.228 397 R HN 0.365 nan 8.270 nan 0.000 0.469 398 L N 2.927 124.163 121.223 0.021 0.000 2.409 398 L HA 0.442 5.258 4.340 0.793 0.000 0.272 398 L C -0.392 176.487 176.870 0.014 0.000 0.980 398 L CA -0.712 54.131 54.840 0.005 0.000 0.826 398 L CB 1.588 43.645 42.059 -0.003 0.000 1.268 398 L HN 0.727 nan 8.230 nan 0.000 0.407 399 R N 1.353 121.857 120.500 0.007 0.000 3.477 399 R HA -0.215 4.601 4.340 0.793 0.000 0.144 399 R C 0.351 176.663 176.300 0.020 0.000 0.906 399 R CA 0.686 56.791 56.100 0.009 0.000 0.894 399 R CB -1.320 28.982 30.300 0.002 0.000 2.084 399 R HN 0.716 nan 8.270 nan 0.000 0.297 400 S N -0.048 115.667 115.700 0.025 0.000 3.205 400 S HA -0.261 4.684 4.470 0.793 0.000 0.399 400 S C 0.214 174.838 174.600 0.040 0.000 1.028 400 S CA 1.977 60.196 58.200 0.032 0.000 1.112 400 S CB -0.649 62.565 63.200 0.022 0.000 0.878 400 S HN 0.806 nan 8.310 nan 0.000 0.487 401 Q N -1.639 118.188 119.800 0.045 0.000 2.501 401 Q HA 0.665 5.480 4.340 0.793 0.000 0.288 401 Q C 0.703 176.738 176.000 0.059 0.000 1.051 401 Q CA -0.121 55.711 55.803 0.048 0.000 0.788 401 Q CB 1.537 30.295 28.738 0.033 0.000 1.469 401 Q HN 0.063 nan 8.270 nan 0.000 0.416 402 T N -0.370 114.219 114.554 0.058 0.000 2.980 402 T HA 0.002 4.827 4.350 0.793 0.000 0.239 402 T C 1.609 176.331 174.700 0.037 0.000 1.011 402 T CA 1.597 63.733 62.100 0.059 0.000 1.171 402 T CB -0.503 68.402 68.868 0.061 0.000 0.873 402 T HN 0.598 nan 8.240 nan 0.000 0.431 403 V N 2.256 122.184 119.914 0.023 0.000 2.526 403 V HA -0.191 4.404 4.120 0.793 0.000 0.272 403 V C 1.819 177.922 176.094 0.016 0.000 1.159 403 V CA 2.494 64.803 62.300 0.014 0.000 1.138 403 V CB -1.930 29.901 31.823 0.012 0.000 0.718 403 V HN 0.689 nan 8.190 nan 0.000 0.470 404 S N -1.097 114.612 115.700 0.014 0.000 2.552 404 S HA 0.306 5.252 4.470 0.793 0.000 0.246 404 S C 0.375 174.964 174.600 -0.018 0.000 1.019 404 S CA 0.056 58.258 58.200 0.002 0.000 1.045 404 S CB -0.536 62.667 63.200 0.005 0.000 0.784 404 S HN 0.642 nan 8.310 nan 0.000 0.453 405 T N 3.892 118.426 114.554 -0.034 0.000 2.749 405 T HA 0.437 5.262 4.350 0.793 0.000 0.295 405 T C -0.088 174.415 174.700 -0.328 0.000 0.936 405 T CA -0.557 61.451 62.100 -0.154 0.000 1.060 405 T CB 0.482 69.268 68.868 -0.137 0.000 0.904 405 T HN 0.227 nan 8.240 nan 0.000 0.500 406 R N 2.464 122.769 120.500 -0.325 0.000 2.664 406 R HA 0.518 5.333 4.340 0.793 0.000 0.286 406 R C -1.327 174.828 176.300 -0.242 0.000 0.967 406 R CA -0.740 55.245 56.100 -0.192 0.000 0.933 406 R CB 1.499 31.829 30.300 0.049 0.000 1.146 406 R HN 0.624 nan 8.270 nan 0.000 0.468 407 Y N 0.613 121.118 120.300 0.341 0.000 2.406 407 Y HA 0.354 5.379 4.550 0.793 0.000 0.340 407 Y C 0.454 176.561 175.900 0.346 0.000 0.975 407 Y CA -0.848 57.483 58.100 0.385 0.000 1.056 407 Y CB 1.485 40.180 38.460 0.391 0.000 1.210 407 Y HN 0.341 nan 8.280 nan 0.000 0.448 408 L N 5.397 126.897 121.223 0.461 0.000 2.584 408 L HA 0.066 4.881 4.340 0.793 0.000 0.272 408 L C -0.164 177.049 176.870 0.571 0.000 1.195 408 L CA 0.744 55.841 54.840 0.428 0.000 0.920 408 L CB -0.061 42.202 42.059 0.339 0.000 1.173 408 L HN 0.779 nan 8.230 nan 0.000 0.489 409 H N 4.068 123.267 119.070 0.214 0.000 2.960 409 H HA 0.577 5.609 4.556 0.793 0.000 0.338 409 H C -1.573 173.690 175.328 -0.107 0.000 1.261 409 H CA -0.499 55.632 56.048 0.138 0.000 1.136 409 H CB 2.383 32.115 29.762 -0.049 0.000 1.875 409 H HN 0.326 nan 8.280 nan 0.000 0.550 410 V N 0.308 119.953 119.914 -0.448 0.000 2.488 410 V HA 0.551 5.147 4.120 0.793 0.000 0.293 410 V C -0.535 175.578 176.094 0.031 0.000 1.027 410 V CA -0.726 61.408 62.300 -0.276 0.000 0.862 410 V CB 1.468 32.873 31.823 -0.697 0.000 1.008 410 V HN 0.691 nan 8.190 nan 0.000 0.428 411 E N 2.990 123.400 120.200 0.349 0.000 2.212 411 E HA 0.631 5.456 4.350 0.793 0.000 0.270 411 E C 0.681 177.349 176.600 0.114 0.000 0.956 411 E CA -0.756 55.796 56.400 0.253 0.000 0.825 411 E CB 1.846 31.660 29.700 0.191 0.000 1.167 411 E HN 1.416 nan 8.360 nan 0.000 0.400 412 G N 3.677 112.522 108.800 0.075 0.000 2.246 412 G HA2 -0.320 4.116 3.960 0.793 0.000 0.227 412 G HA3 -0.320 4.116 3.960 0.793 0.000 0.227 412 G C 0.094 175.027 174.900 0.055 0.000 0.404 412 G CA 0.492 45.623 45.100 0.052 0.000 1.034 412 G HN 0.739 nan 8.290 nan 0.000 0.425 413 N N -1.351 117.373 118.700 0.041 0.000 2.700 413 N HA -0.100 5.116 4.740 0.793 0.000 0.265 413 N C 0.404 175.971 175.510 0.095 0.000 0.975 413 N CA 1.868 54.949 53.050 0.052 0.000 0.800 413 N CB -1.043 37.474 38.487 0.051 0.000 0.908 413 N HN 2.024 nan 8.380 nan 0.000 0.551 414 A N -0.239 122.647 122.820 0.110 0.000 2.594 414 A HA 0.568 5.364 4.320 0.793 0.000 0.301 414 A C -0.805 176.932 177.584 0.256 0.000 1.022 414 A CA -0.830 51.337 52.037 0.218 0.000 0.738 414 A CB 0.495 19.603 19.000 0.181 0.000 1.263 414 A HN 0.019 nan 8.150 nan 0.000 0.409 415 F N 1.386 121.416 119.950 0.133 0.000 2.378 415 F HA 0.739 5.741 4.527 0.792 0.000 0.319 415 F C 1.337 177.321 175.800 0.306 0.000 1.155 415 F CA 1.537 59.632 58.000 0.159 0.000 1.157 415 F CB 1.049 40.074 39.000 0.042 0.000 1.252 415 F HN 1.048 nan 8.300 nan 0.000 0.550 416 H N -1.255 118.035 119.070 0.367 0.000 3.982 416 H HA 0.716 5.748 4.556 0.792 0.000 0.362 416 H C -1.865 173.675 175.328 0.354 0.000 1.430 416 H CA -0.784 55.450 56.048 0.309 0.000 1.141 416 H CB 0.908 30.810 29.762 0.233 0.000 1.472 416 H HN 0.621 nan 8.280 nan 0.000 0.864 417 A N 1.043 123.944 122.820 0.134 0.000 2.686 417 A HA 0.511 5.306 4.320 0.793 0.000 0.299 417 A C -0.554 177.178 177.584 0.245 0.000 1.151 417 A CA 0.113 52.259 52.037 0.181 0.000 0.851 417 A CB 0.806 19.991 19.000 0.308 0.000 1.448 417 A HN 0.804 nan 8.150 nan 0.000 0.404 418 S N 0.811 116.616 115.700 0.176 0.000 2.603 418 S HA 0.493 5.438 4.470 0.793 0.000 0.268 418 S C 1.459 176.241 174.600 0.302 0.000 1.317 418 S CA 0.422 58.782 58.200 0.267 0.000 1.012 418 S CB 0.741 64.022 63.200 0.134 0.000 0.926 418 S HN 1.588 nan 8.310 nan 0.000 0.539 419 S N 1.584 117.426 115.700 0.235 0.000 2.527 419 S HA 0.012 4.957 4.470 0.793 0.000 0.227 419 S C 1.793 176.545 174.600 0.254 0.000 1.059 419 S CA 0.591 58.922 58.200 0.219 0.000 0.919 419 S CB -0.870 62.399 63.200 0.116 0.000 0.805 419 S HN 0.849 nan 8.310 nan 0.000 0.500 420 T N 1.751 116.405 114.554 0.166 0.000 2.668 420 T HA 0.107 4.933 4.350 0.793 0.000 0.258 420 T C 0.801 175.534 174.700 0.056 0.000 1.051 420 T CA 0.692 62.857 62.100 0.109 0.000 1.155 420 T CB -0.633 68.287 68.868 0.087 0.000 0.864 420 T HN 0.665 nan 8.240 nan 0.000 0.413 421 K N 0.064 120.435 120.400 -0.048 0.000 2.378 421 K HA 0.550 5.346 4.320 0.793 0.000 0.244 421 K C -1.037 175.574 176.600 0.018 0.000 1.039 421 K CA -1.270 54.934 56.287 -0.137 0.000 0.863 421 K CB 1.778 34.066 32.500 -0.354 0.000 1.326 421 K HN 0.596 nan 8.250 nan 0.000 0.460 422 W N -0.469 120.765 121.300 -0.111 0.000 2.864 422 W HA 0.659 5.795 4.660 0.793 0.000 0.343 422 W C -1.084 175.511 176.519 0.128 0.000 1.109 422 W CA -1.221 56.132 57.345 0.012 0.000 1.192 422 W CB 1.254 30.557 29.460 -0.261 0.000 1.426 422 W HN 0.768 nan 8.180 nan 0.000 0.529 423 G N 0.571 109.404 108.800 0.055 0.000 2.400 423 G HA2 0.603 5.038 3.960 0.793 0.000 0.333 423 G HA3 0.603 5.038 3.960 0.793 0.000 0.333 423 G C -1.332 173.053 174.900 -0.858 0.000 1.143 423 G CA -0.900 43.914 45.100 -0.478 0.000 0.914 423 G HN 0.759 nan 8.290 nan 0.000 0.480 424 A N 1.355 123.756 122.820 -0.698 0.000 2.269 424 A HA 0.723 5.519 4.320 0.793 0.000 0.302 424 A C -0.805 176.493 177.584 -0.477 0.000 1.266 424 A CA -0.487 51.230 52.037 -0.534 0.000 0.894 424 A CB -0.088 18.551 19.000 -0.602 0.000 1.147 424 A HN 0.566 nan 8.150 nan 0.000 0.537 425 F N 2.024 121.959 119.950 -0.024 0.000 2.427 425 F HA 0.280 5.282 4.527 0.792 0.000 0.348 425 F C 0.685 176.436 175.800 -0.082 0.000 1.125 425 F CA -0.726 57.246 58.000 -0.047 0.000 0.989 425 F CB 2.122 41.118 39.000 -0.007 0.000 1.165 425 F HN 0.525 nan 8.300 nan 0.000 0.442 426 T N 3.893 118.489 114.554 0.070 0.000 2.867 426 T HA 0.136 4.961 4.350 0.793 0.000 0.297 426 T C -0.071 174.536 174.700 -0.154 0.000 0.989 426 T CA -0.151 61.878 62.100 -0.118 0.000 1.159 426 T CB 0.998 69.748 68.868 -0.196 0.000 0.928 426 T HN 0.528 nan 8.240 nan 0.000 0.538 427 I N 4.474 124.934 120.570 -0.183 0.000 2.337 427 I HA 0.210 4.855 4.170 0.793 0.000 0.285 427 I C -0.147 175.873 176.117 -0.162 0.000 1.041 427 I CA -0.843 60.390 61.300 -0.112 0.000 1.199 427 I CB 0.143 38.127 38.000 -0.026 0.000 1.370 427 I HN 0.638 nan 8.210 nan 0.000 0.470 428 H N 6.381 125.479 119.070 0.046 0.000 2.511 428 H HA 0.245 5.277 4.556 0.792 0.000 0.346 428 H C -0.638 174.731 175.328 0.068 0.000 1.128 428 H CA -0.466 55.620 56.048 0.062 0.000 1.342 428 H CB 2.285 32.123 29.762 0.127 0.000 1.470 428 H HN 0.473 nan 8.280 nan 0.000 0.546 429 L N 3.984 125.331 121.223 0.206 0.000 2.261 429 L HA 0.108 4.924 4.340 0.793 0.000 0.289 429 L C -0.381 176.607 176.870 0.197 0.000 1.059 429 L CA -0.342 54.596 54.840 0.164 0.000 0.816 429 L CB -0.218 41.903 42.059 0.103 0.000 1.191 429 L HN 0.360 nan 8.230 nan 0.000 0.431 430 F N 3.606 123.589 119.950 0.056 0.000 2.572 430 F HA 0.052 5.055 4.527 0.794 0.000 0.370 430 F C 1.056 176.880 175.800 0.040 0.000 1.103 430 F CA 0.423 58.443 58.000 0.032 0.000 1.286 430 F CB 0.752 39.724 39.000 -0.046 0.000 1.105 430 F HN 0.709 nan 8.300 nan 0.000 0.583 431 D N 1.756 122.107 120.400 -0.081 0.000 2.943 431 D HA 0.114 5.229 4.640 0.793 0.000 0.282 431 D C -0.253 176.177 176.300 0.216 0.000 1.148 431 D CA 0.894 54.940 54.000 0.077 0.000 1.006 431 D CB 0.297 41.067 40.800 -0.051 0.000 1.168 431 D HN 0.704 nan 8.370 nan 0.000 0.450 432 D N -1.699 118.715 120.400 0.023 0.000 3.485 432 D HA 0.342 5.458 4.640 0.793 0.000 0.358 432 D C -1.603 174.781 176.300 0.141 0.000 1.487 432 D CA -0.238 53.917 54.000 0.259 0.000 0.922 432 D CB 0.508 41.384 40.800 0.126 0.000 1.479 432 D HN 0.048 nan 8.370 nan 0.000 0.567 441 N N 1.638 120.351 118.700 0.022 0.000 2.498 441 N HA 0.566 5.781 4.740 0.793 0.000 0.287 441 N C -0.603 174.856 175.510 -0.086 0.000 1.097 441 N CA -0.388 52.547 53.050 -0.192 0.000 0.973 441 N CB 0.933 39.317 38.487 -0.172 0.000 1.153 441 N HN 0.229 nan 8.380 nan 0.000 0.472 442 F N -2.548 117.298 119.950 -0.173 0.000 2.711 442 F HA 0.834 5.838 4.527 0.795 0.000 0.313 442 F C -0.950 174.627 175.800 -0.372 0.000 1.141 442 F CA -1.999 55.839 58.000 -0.271 0.000 0.941 442 F CB 0.752 39.569 39.000 -0.303 0.000 1.349 442 F HN 0.541 nan 8.300 nan 0.000 0.464 443 A N 1.260 123.932 122.820 -0.246 0.000 2.366 443 A HA 0.676 5.471 4.320 0.793 0.000 0.272 443 A C -0.547 176.856 177.584 -0.302 0.000 1.135 443 A CA -0.121 51.739 52.037 -0.295 0.000 0.804 443 A CB 0.178 19.014 19.000 -0.274 0.000 1.064 443 A HN 1.663 nan 8.150 nan 0.000 0.499 444 V N 1.457 121.263 119.914 -0.181 0.000 2.588 444 V HA 0.851 5.447 4.120 0.793 0.000 0.304 444 V C -0.265 175.799 176.094 -0.050 0.000 1.042 444 V CA -1.005 61.242 62.300 -0.088 0.000 0.877 444 V CB 1.167 32.913 31.823 -0.128 0.000 0.996 444 V HN 1.181 nan 8.190 nan 0.000 0.425 445 R N 1.882 122.382 120.500 0.000 0.000 2.981 445 R HA 0.831 5.646 4.340 0.793 0.000 0.228 445 R C -1.271 175.022 176.300 -0.010 0.000 1.421 445 R CA -0.834 55.262 56.100 -0.006 0.000 1.073 445 R CB 0.897 31.203 30.300 0.011 0.000 1.568 445 R HN 0.551 nan 8.270 nan 0.000 0.514 446 D N -1.416 118.960 120.400 -0.040 0.000 2.248 446 D HA 0.668 5.783 4.640 0.793 0.000 0.246 446 D C -0.687 175.541 176.300 -0.120 0.000 1.027 446 D CA 0.245 54.191 54.000 -0.090 0.000 0.853 446 D CB 1.867 42.603 40.800 -0.107 0.000 1.243 446 D HN 0.852 nan 8.370 nan 0.000 0.462 447 G N 0.630 109.298 108.800 -0.220 0.000 2.318 447 G HA2 0.167 4.602 3.960 0.793 0.000 0.302 447 G HA3 0.167 4.602 3.960 0.793 0.000 0.302 447 G C -1.207 173.492 174.900 -0.334 0.000 1.633 447 G CA -1.102 43.827 45.100 -0.285 0.000 0.965 447 G HN 0.169 nan 8.290 nan 0.000 0.698 448 F N 0.627 120.465 119.950 -0.188 0.000 2.572 448 F HA 0.331 5.334 4.527 0.793 0.000 0.370 448 F C 1.501 177.076 175.800 -0.375 0.000 1.103 448 F CA -0.256 57.552 58.000 -0.319 0.000 1.286 448 F CB 0.852 39.567 39.000 -0.476 0.000 1.105 448 F HN 0.278 nan 8.300 nan 0.000 0.583 449 V N 4.844 124.716 119.914 -0.069 0.000 2.493 449 V HA -0.055 4.541 4.120 0.793 0.000 0.292 449 V C -0.242 175.757 176.094 -0.158 0.000 1.016 449 V CA -0.182 62.086 62.300 -0.054 0.000 1.097 449 V CB -0.985 30.832 31.823 -0.009 0.000 0.947 449 V HN 0.519 nan 8.190 nan 0.000 0.479 450 Y N 2.890 123.179 120.300 -0.019 0.000 2.446 450 Y HA 0.509 5.534 4.550 0.793 0.000 0.338 450 Y C 0.113 175.982 175.900 -0.051 0.000 1.055 450 Y CA -1.046 57.004 58.100 -0.084 0.000 1.101 450 Y CB 1.448 39.911 38.460 0.004 0.000 1.221 450 Y HN 0.518 nan 8.280 nan 0.000 0.460 451 Y N 1.187 121.614 120.300 0.211 0.000 2.721 451 Y HA 0.239 5.265 4.550 0.793 0.000 0.329 451 Y C 1.220 177.178 175.900 0.097 0.000 1.211 451 Y CA 0.780 58.946 58.100 0.110 0.000 1.512 451 Y CB -0.094 38.400 38.460 0.057 0.000 1.249 451 Y HN 0.842 nan 8.280 nan 0.000 0.549 452 G N 1.773 110.721 108.800 0.247 0.000 2.131 452 G HA2 -0.223 4.213 3.960 0.793 0.000 0.223 452 G HA3 -0.223 4.213 3.960 0.793 0.000 0.223 452 G C -0.124 174.843 174.900 0.111 0.000 0.990 452 G CA -0.020 45.166 45.100 0.144 0.000 0.671 452 G HN 0.583 nan 8.290 nan 0.000 0.521 453 S N -0.480 115.302 115.700 0.137 0.000 2.549 453 S HA 0.635 5.581 4.470 0.793 0.000 0.297 453 S C 0.559 175.213 174.600 0.089 0.000 1.115 453 S CA -0.225 58.045 58.200 0.116 0.000 1.059 453 S CB 2.193 65.487 63.200 0.157 0.000 1.046 453 S HN 1.141 nan 8.310 nan 0.000 0.506 454 V N 2.031 121.972 119.914 0.045 0.000 2.446 454 V HA 0.318 4.914 4.120 0.793 0.000 0.276 454 V C -0.045 176.095 176.094 0.077 0.000 1.030 454 V CA -0.433 61.859 62.300 -0.014 0.000 1.033 454 V CB -0.192 31.516 31.823 -0.192 0.000 0.993 454 V HN 0.545 nan 8.190 nan 0.000 0.477 455 V N 4.584 124.530 119.914 0.054 0.000 2.495 455 V HA 0.511 5.106 4.120 0.793 0.000 0.298 455 V C 0.002 176.083 176.094 -0.021 0.000 1.031 455 V CA -0.778 61.559 62.300 0.061 0.000 0.871 455 V CB 1.994 33.868 31.823 0.085 0.000 0.988 455 V HN 0.942 nan 8.190 nan 0.000 0.432 456 K N 4.869 125.284 120.400 0.025 0.000 2.316 456 K HA 0.559 5.354 4.320 0.793 0.000 0.267 456 K C -1.058 175.542 176.600 0.000 0.000 1.025 456 K CA -0.219 56.042 56.287 -0.043 0.000 0.896 456 K CB 0.796 33.248 32.500 -0.080 0.000 1.124 456 K HN 0.594 nan 8.250 nan 0.000 0.451 457 L N 5.362 126.511 121.223 -0.124 0.000 2.261 457 L HA 0.405 5.220 4.340 0.793 0.000 0.289 457 L C -0.659 176.198 176.870 -0.021 0.000 1.059 457 L CA -1.090 53.685 54.840 -0.107 0.000 0.816 457 L CB 1.065 42.959 42.059 -0.274 0.000 1.191 457 L HN 0.308 nan 8.230 nan 0.000 0.431 458 V N 1.497 121.467 119.914 0.094 0.000 2.513 458 V HA 0.226 4.822 4.120 0.793 0.000 0.299 458 V C -0.098 176.082 176.094 0.144 0.000 1.035 458 V CA -0.826 61.560 62.300 0.143 0.000 0.889 458 V CB 2.135 34.102 31.823 0.240 0.000 0.988 458 V HN 0.616 nan 8.190 nan 0.000 0.440 459 D N 2.687 123.147 120.400 0.100 0.000 2.382 459 D HA 0.123 5.238 4.640 0.793 0.000 0.245 459 D C 1.303 177.684 176.300 0.136 0.000 1.120 459 D CA 0.492 54.628 54.000 0.226 0.000 0.890 459 D CB 1.671 42.467 40.800 -0.005 0.000 1.201 459 D HN 0.595 nan 8.370 nan 0.000 0.433 460 S N 1.739 117.498 115.700 0.100 0.000 2.436 460 S HA -0.062 4.883 4.470 0.793 0.000 0.228 460 S C 1.678 176.254 174.600 -0.040 0.000 1.014 460 S CA 0.611 58.801 58.200 -0.017 0.000 0.950 460 S CB -0.170 62.957 63.200 -0.121 0.000 0.784 460 S HN 0.352 nan 8.310 nan 0.000 0.504 461 V N 2.737 122.627 119.914 -0.040 0.000 2.365 461 V HA -0.085 4.510 4.120 0.793 0.000 0.232 461 V C 3.153 179.224 176.094 -0.039 0.000 1.065 461 V CA 1.794 64.064 62.300 -0.049 0.000 1.054 461 V CB -1.626 30.154 31.823 -0.072 0.000 0.685 461 V HN 0.701 nan 8.190 nan 0.000 0.480 462 T N -0.954 113.571 114.554 -0.047 0.000 2.607 462 T HA -0.017 4.808 4.350 0.793 0.000 0.267 462 T C 1.623 176.315 174.700 -0.013 0.000 1.049 462 T CA 3.064 65.143 62.100 -0.035 0.000 1.162 462 T CB -0.487 68.349 68.868 -0.054 0.000 0.863 462 T HN 1.263 nan 8.240 nan 0.000 0.424 463 G N 0.890 109.691 108.800 0.001 0.000 2.905 463 G HA2 -0.075 4.360 3.960 0.793 0.000 0.196 463 G HA3 -0.075 4.360 3.960 0.793 0.000 0.196 463 G C 0.219 175.152 174.900 0.056 0.000 1.044 463 G CA -0.135 44.980 45.100 0.024 0.000 0.778 463 G HN 0.703 nan 8.290 nan 0.000 0.474 464 I N 2.313 122.916 120.570 0.054 0.000 3.110 464 I HA 0.238 4.884 4.170 0.793 0.000 0.305 464 I C 0.947 177.183 176.117 0.198 0.000 1.232 464 I CA 1.269 62.641 61.300 0.119 0.000 1.431 464 I CB 0.793 38.861 38.000 0.113 0.000 1.320 464 I HN 0.672 nan 8.210 nan 0.000 0.583 465 A N 6.713 129.670 122.820 0.227 0.000 2.524 465 A HA 0.834 5.630 4.320 0.793 0.000 0.286 465 A C -1.204 176.321 177.584 -0.098 0.000 1.203 465 A CA -0.699 51.431 52.037 0.154 0.000 0.736 465 A CB 1.291 20.363 19.000 0.121 0.000 1.322 465 A HN 0.569 nan 8.150 nan 0.000 0.424 466 L N 1.312 122.357 121.223 -0.297 0.000 2.330 466 L HA 0.507 5.322 4.340 0.793 0.000 0.271 466 L C -1.929 174.764 176.870 -0.295 0.000 1.013 466 L CA -2.090 52.449 54.840 -0.501 0.000 0.816 466 L CB 2.078 43.724 42.059 -0.688 0.000 1.287 466 L HN 0.606 nan 8.230 nan 0.000 0.435 467 P HA -0.024 nan 4.420 nan 0.000 0.270 467 P C -0.544 176.632 177.300 -0.207 0.000 1.227 467 P CA -0.418 62.567 63.100 -0.192 0.000 0.788 467 P CB 0.601 32.209 31.700 -0.153 0.000 0.926 468 R N 0.559 120.940 120.500 -0.199 0.000 2.678 468 R HA 0.180 4.996 4.340 0.793 0.000 0.264 468 R C -0.456 175.739 176.300 -0.175 0.000 0.995 468 R CA 0.664 56.638 56.100 -0.211 0.000 1.098 468 R CB -0.263 29.878 30.300 -0.264 0.000 0.949 468 R HN 0.446 nan 8.270 nan 0.000 0.422 469 L N 2.961 124.097 121.223 -0.145 0.000 2.506 469 L HA 0.383 5.198 4.340 0.793 0.000 0.257 469 L C -0.763 176.113 176.870 0.010 0.000 0.964 469 L CA -0.848 53.953 54.840 -0.066 0.000 0.836 469 L CB 2.272 44.292 42.059 -0.065 0.000 1.384 469 L HN 0.613 nan 8.230 nan 0.000 0.410 470 R N 2.871 123.393 120.500 0.036 0.000 2.247 470 R HA 0.469 5.284 4.340 0.793 0.000 0.329 470 R C -0.522 175.874 176.300 0.161 0.000 1.014 470 R CA -0.497 55.638 56.100 0.060 0.000 0.907 470 R CB 0.822 31.106 30.300 -0.025 0.000 1.146 470 R HN 0.621 nan 8.270 nan 0.000 0.499 471 I N 3.648 124.395 120.570 0.295 0.000 2.775 471 I HA 0.003 4.648 4.170 0.793 0.000 0.290 471 I C -0.166 176.062 176.117 0.186 0.000 1.203 471 I CA 0.682 62.164 61.300 0.302 0.000 1.433 471 I CB 0.245 38.479 38.000 0.391 0.000 1.354 471 I HN 0.665 nan 8.210 nan 0.000 0.579 472 R N 5.869 126.423 120.500 0.089 0.000 2.698 472 R HA 0.344 5.159 4.340 0.793 0.000 0.275 472 R C -1.108 175.162 176.300 -0.049 0.000 1.001 472 R CA -0.798 55.348 56.100 0.078 0.000 0.896 472 R CB 1.559 31.905 30.300 0.075 0.000 1.218 472 R HN 0.553 nan 8.270 nan 0.000 0.462 473 K N 1.406 121.603 120.400 -0.338 0.000 2.219 473 K HA 0.447 5.242 4.320 0.793 0.000 0.258 473 K C -0.941 175.565 176.600 -0.158 0.000 1.008 473 K CA -0.327 55.643 56.287 -0.528 0.000 0.928 473 K CB 0.828 32.758 32.500 -0.949 0.000 0.983 473 K HN 0.389 nan 8.250 nan 0.000 0.484 474 V N 0.244 120.134 119.914 -0.039 0.000 2.891 474 V HA 0.450 5.045 4.120 0.793 0.000 0.304 474 V C -1.851 174.260 176.094 0.029 0.000 1.171 474 V CA -0.898 61.399 62.300 -0.005 0.000 0.943 474 V CB 1.898 33.711 31.823 -0.017 0.000 1.037 474 V HN 0.939 nan 8.190 nan 0.000 0.427 475 D N 3.812 124.208 120.400 -0.007 0.000 2.757 475 D HA 0.361 5.477 4.640 0.793 0.000 0.249 475 D C -0.436 175.844 176.300 -0.034 0.000 1.168 475 D CA -0.398 53.591 54.000 -0.017 0.000 0.870 475 D CB 2.036 42.835 40.800 -0.001 0.000 1.411 475 D HN 0.853 nan 8.370 nan 0.000 0.525 476 K N 3.585 123.957 120.400 -0.047 0.000 4.838 476 K HA -0.259 4.536 4.320 0.793 0.000 0.300 476 K C 0.343 176.914 176.600 -0.048 0.000 0.861 476 K CA 0.832 57.092 56.287 -0.045 0.000 0.929 476 K CB -0.855 31.624 32.500 -0.034 0.000 1.772 476 K HN 0.730 nan 8.250 nan 0.000 0.422 477 Q N 0.145 119.909 119.800 -0.061 0.000 2.378 477 Q HA -0.362 4.453 4.340 0.793 0.000 0.296 477 Q C -0.884 175.074 176.000 -0.071 0.000 1.209 477 Q CA 1.698 57.457 55.803 -0.073 0.000 0.910 477 Q CB -0.385 28.312 28.738 -0.068 0.000 1.240 477 Q HN 0.585 nan 8.270 nan 0.000 0.499 478 Q N -0.387 119.376 119.800 -0.060 0.000 2.295 478 Q HA 0.354 5.169 4.340 0.793 0.000 0.259 478 Q C -0.735 175.241 176.000 -0.040 0.000 0.966 478 Q CA -0.520 55.254 55.803 -0.049 0.000 0.763 478 Q CB 1.842 30.561 28.738 -0.031 0.000 1.283 478 Q HN 0.183 nan 8.270 nan 0.000 0.445 479 V N 5.952 125.839 119.914 -0.045 0.000 1.907 479 V HA -0.039 4.557 4.120 0.793 0.000 0.245 479 V C 0.467 176.585 176.094 0.040 0.000 1.731 479 V CA 0.215 62.511 62.300 -0.007 0.000 1.661 479 V CB -1.006 30.800 31.823 -0.028 0.000 1.567 479 V HN 0.697 nan 8.190 nan 0.000 0.502 480 I N 4.547 125.116 120.570 -0.001 0.000 3.085 480 I HA -0.117 4.529 4.170 0.793 0.000 0.302 480 I C 0.389 176.506 176.117 0.001 0.000 1.234 480 I CA 0.980 62.277 61.300 -0.004 0.000 1.396 480 I CB -0.683 37.291 38.000 -0.044 0.000 1.385 480 I HN 0.501 nan 8.210 nan 0.000 0.533 481 L N 4.438 125.697 121.223 0.060 0.000 2.669 481 L HA 0.492 5.308 4.340 0.793 0.000 0.273 481 L C -0.129 176.805 176.870 0.106 0.000 1.441 481 L CA -0.659 54.226 54.840 0.074 0.000 0.745 481 L CB 0.468 42.596 42.059 0.115 0.000 1.044 481 L HN 0.398 nan 8.230 nan 0.000 0.523 482 D N 0.529 120.980 120.400 0.084 0.000 2.440 482 D HA 0.331 5.446 4.640 0.793 0.000 0.269 482 D C 1.138 177.475 176.300 0.062 0.000 1.249 482 D CA -0.018 54.041 54.000 0.097 0.000 1.055 482 D CB 1.221 42.010 40.800 -0.018 0.000 1.104 482 D HN 0.199 nan 8.370 nan 0.000 0.561 483 A N -0.237 122.607 122.820 0.041 0.000 1.968 483 A HA -0.070 4.726 4.320 0.793 0.000 0.217 483 A C 1.827 179.418 177.584 0.012 0.000 1.169 483 A CA 0.657 52.711 52.037 0.029 0.000 0.638 483 A CB -0.472 18.541 19.000 0.020 0.000 0.812 483 A HN 0.396 nan 8.150 nan 0.000 0.446 484 S N -1.182 114.518 115.700 -0.001 0.000 2.942 484 S HA 0.083 5.028 4.470 0.793 0.000 0.244 484 S C 0.835 175.451 174.600 0.026 0.000 1.011 484 S CA 0.051 58.251 58.200 0.001 0.000 1.102 484 S CB -0.633 62.560 63.200 -0.012 0.000 0.812 484 S HN 0.634 nan 8.310 nan 0.000 0.486 485 C N -0.077 119.251 119.300 0.047 0.000 3.097 485 C HA 0.194 5.130 4.460 0.793 0.000 0.335 485 C C 2.193 177.276 174.990 0.155 0.000 1.283 485 C CA -0.147 58.934 59.018 0.105 0.000 1.778 485 C CB -0.522 27.258 27.740 0.068 0.000 2.365 485 C HN 0.470 nan 8.230 nan 0.000 0.627 486 S N 1.255 116.997 115.700 0.069 0.000 2.720 486 S HA 0.017 4.962 4.470 0.793 0.000 0.222 486 S C 0.998 175.509 174.600 -0.148 0.000 0.958 486 S CA 0.758 58.965 58.200 0.010 0.000 0.943 486 S CB -0.351 62.841 63.200 -0.012 0.000 0.779 486 S HN 0.577 nan 8.310 nan 0.000 0.526 487 E N 0.946 121.101 120.200 -0.075 0.000 2.660 487 E HA 0.192 5.018 4.350 0.793 0.000 0.216 487 E C -0.307 176.310 176.600 0.028 0.000 0.986 487 E CA 0.084 56.406 56.400 -0.130 0.000 1.037 487 E CB 0.533 30.197 29.700 -0.060 0.000 1.041 487 E HN 0.506 nan 8.360 nan 0.000 0.480 488 E N 2.441 122.736 120.200 0.159 0.000 2.185 488 E HA 0.261 5.087 4.350 0.793 0.000 0.261 488 E C -2.572 174.178 176.600 0.250 0.000 0.879 488 E CA -2.009 54.544 56.400 0.255 0.000 0.756 488 E CB 2.468 32.380 29.700 0.353 0.000 1.152 488 E HN -0.071 nan 8.360 nan 0.000 0.416 489 P HA 0.077 nan 4.420 nan 0.000 0.285 489 P C 0.099 177.123 177.300 -0.460 0.000 1.259 489 P CA -0.453 62.519 63.100 -0.213 0.000 0.794 489 P CB 1.142 32.630 31.700 -0.353 0.000 0.940 490 V N 3.591 123.106 119.914 -0.665 0.000 2.442 490 V HA -0.049 4.546 4.120 0.793 0.000 0.272 490 V C 1.417 177.366 176.094 -0.241 0.000 0.989 490 V CA 0.578 62.486 62.300 -0.652 0.000 1.123 490 V CB -1.426 30.150 31.823 -0.413 0.000 1.008 490 V HN 0.673 nan 8.190 nan 0.000 0.469 491 S N 4.184 119.812 115.700 -0.120 0.000 2.608 491 S HA 0.353 5.299 4.470 0.793 0.000 0.261 491 S C -0.174 174.473 174.600 0.077 0.000 1.314 491 S CA -0.715 57.485 58.200 -0.001 0.000 0.992 491 S CB 0.770 64.011 63.200 0.069 0.000 0.935 491 S HN 0.664 nan 8.310 nan 0.000 0.564 492 Q N 0.117 119.963 119.800 0.075 0.000 2.352 492 Q HA 0.409 5.225 4.340 0.793 0.000 0.260 492 Q C 0.405 176.484 176.000 0.131 0.000 0.976 492 Q CA 0.237 56.098 55.803 0.096 0.000 0.881 492 Q CB 0.057 28.840 28.738 0.075 0.000 1.235 492 Q HN 0.709 nan 8.270 nan 0.000 0.419 493 L N 0.894 122.200 121.223 0.138 0.000 4.429 493 L HA -0.328 4.488 4.340 0.793 0.000 0.422 493 L C 0.209 177.140 176.870 0.102 0.000 1.149 493 L CA 0.223 55.142 54.840 0.133 0.000 0.972 493 L CB -1.566 40.575 42.059 0.138 0.000 2.059 493 L HN 0.760 nan 8.230 nan 0.000 0.870 494 H N 1.524 120.629 119.070 0.058 0.000 2.509 494 H HA 0.451 5.483 4.556 0.792 0.000 0.359 494 H C 0.248 175.595 175.328 0.031 0.000 1.253 494 H CA -0.084 56.002 56.048 0.064 0.000 1.373 494 H CB 1.074 30.916 29.762 0.134 0.000 1.555 494 H HN 0.132 nan 8.280 nan 0.000 0.586 495 K N 0.586 121.060 120.400 0.123 0.000 2.139 495 K HA 0.503 5.299 4.320 0.793 0.000 0.243 495 K C -0.740 176.014 176.600 0.258 0.000 0.983 495 K CA -0.512 55.845 56.287 0.117 0.000 0.890 495 K CB 1.261 33.743 32.500 -0.029 0.000 1.090 495 K HN 0.758 nan 8.250 nan 0.000 0.445 496 C N -2.022 117.356 119.300 0.130 0.000 3.176 496 C HA 0.819 5.754 4.460 0.793 0.000 0.343 496 C C -1.499 173.465 174.990 -0.043 0.000 1.332 496 C CA -1.162 57.882 59.018 0.044 0.000 1.200 496 C CB 0.446 28.222 27.740 0.061 0.000 1.440 496 C HN 0.935 nan 8.230 nan 0.000 0.458 497 A N 0.052 122.785 122.820 -0.145 0.000 2.566 497 A HA 0.953 5.748 4.320 0.793 0.000 0.292 497 A C -1.635 175.720 177.584 -0.381 0.000 1.112 497 A CA -0.514 51.438 52.037 -0.141 0.000 0.707 497 A CB 1.008 20.162 19.000 0.256 0.000 1.302 497 A HN 1.156 nan 8.150 nan 0.000 0.409 498 F N 1.278 121.377 119.950 0.247 0.000 2.375 498 F HA 0.423 5.426 4.527 0.793 0.000 0.361 498 F C 0.740 176.452 175.800 -0.147 0.000 1.117 498 F CA -0.416 57.614 58.000 0.051 0.000 1.037 498 F CB 1.642 40.676 39.000 0.056 0.000 1.192 498 F HN 0.650 nan 8.300 nan 0.000 0.452 499 Q N 3.204 122.838 119.800 -0.277 0.000 2.261 499 Q HA 0.439 5.255 4.340 0.793 0.000 0.252 499 Q C 0.005 175.842 176.000 -0.272 0.000 0.915 499 Q CA -0.985 54.449 55.803 -0.615 0.000 0.915 499 Q CB 1.402 29.587 28.738 -0.922 0.000 1.204 499 Q HN 0.433 nan 8.270 nan 0.000 0.421 500 M N 2.571 122.034 119.600 -0.229 0.000 2.206 500 M HA -0.101 4.855 4.480 0.793 0.000 0.288 500 M C 1.270 177.477 176.300 -0.154 0.000 1.126 500 M CA 0.232 55.444 55.300 -0.147 0.000 1.152 500 M CB -0.203 32.327 32.600 -0.118 0.000 1.383 500 M HN 0.940 nan 8.290 nan 0.000 0.437 501 I N 0.916 121.403 120.570 -0.138 0.000 2.480 501 I HA -0.186 4.460 4.170 0.793 0.000 0.251 501 I C 1.695 177.741 176.117 -0.118 0.000 1.124 501 I CA 1.603 62.817 61.300 -0.144 0.000 1.444 501 I CB -0.492 37.403 38.000 -0.176 0.000 1.098 501 I HN 0.684 nan 8.210 nan 0.000 0.428 502 D N -0.069 120.270 120.400 -0.102 0.000 2.146 502 D HA -0.184 4.931 4.640 0.793 0.000 0.209 502 D C 1.180 177.437 176.300 -0.071 0.000 0.973 502 D CA 0.400 54.353 54.000 -0.078 0.000 0.860 502 D CB -0.820 39.941 40.800 -0.065 0.000 1.015 502 D HN 0.388 nan 8.370 nan 0.000 0.465 503 N N 1.750 120.404 118.700 -0.076 0.000 3.322 503 N HA -0.009 5.206 4.740 0.793 0.000 0.290 503 N C 0.129 175.580 175.510 -0.099 0.000 1.297 503 N CA -0.226 52.783 53.050 -0.068 0.000 1.167 503 N CB 0.158 38.612 38.487 -0.054 0.000 1.434 503 N HN 0.149 nan 8.380 nan 0.000 0.526 504 E N 1.655 121.792 120.200 -0.105 0.000 3.075 504 E HA -0.145 4.681 4.350 0.793 0.000 0.225 504 E C 0.306 176.813 176.600 -0.156 0.000 1.411 504 E CA 0.443 56.754 56.400 -0.148 0.000 1.289 504 E CB -0.218 29.427 29.700 -0.092 0.000 1.239 504 E HN 0.691 nan 8.360 nan 0.000 0.435 505 L N -0.585 120.559 121.223 -0.133 0.000 3.154 505 L HA 0.180 4.995 4.340 0.793 0.000 0.280 505 L C 0.273 177.160 176.870 0.029 0.000 1.134 505 L CA -0.257 54.548 54.840 -0.058 0.000 1.037 505 L CB 0.837 42.896 42.059 0.000 0.000 1.571 505 L HN 0.003 nan 8.230 nan 0.000 0.576 506 V N 0.320 120.192 119.914 -0.071 0.000 2.732 506 V HA 0.236 4.832 4.120 0.793 0.000 0.297 506 V C -0.819 175.229 176.094 -0.077 0.000 1.060 506 V CA -0.050 62.236 62.300 -0.023 0.000 1.038 506 V CB 0.961 32.751 31.823 -0.055 0.000 1.003 506 V HN -0.014 nan 8.190 nan 0.000 0.481 507 Y N 2.366 122.643 120.300 -0.038 0.000 2.524 507 Y HA 0.519 5.544 4.550 0.793 0.000 0.347 507 Y C -0.260 175.718 175.900 0.131 0.000 1.005 507 Y CA -1.312 56.813 58.100 0.041 0.000 1.025 507 Y CB 1.729 40.198 38.460 0.016 0.000 1.275 507 Y HN 0.475 nan 8.280 nan 0.000 0.460 508 L N 3.824 125.251 121.223 0.341 0.000 2.418 508 L HA 0.429 5.244 4.340 0.793 0.000 0.274 508 L C -0.267 176.856 176.870 0.422 0.000 1.135 508 L CA -0.004 55.067 54.840 0.384 0.000 0.870 508 L CB -0.437 41.917 42.059 0.491 0.000 1.154 508 L HN 0.801 nan 8.230 nan 0.000 0.462 509 C N 6.203 125.674 119.300 0.286 0.000 3.236 509 C HA 0.782 5.717 4.460 0.793 0.000 0.312 509 C C -0.941 174.105 174.990 0.093 0.000 1.374 509 C CA -1.122 57.951 59.018 0.091 0.000 1.455 509 C CB 1.407 29.171 27.740 0.039 0.000 1.834 509 C HN 0.999 nan 8.230 nan 0.000 0.460 510 L N 1.909 123.091 121.223 -0.068 0.000 2.385 510 L HA 0.778 5.594 4.340 0.793 0.000 0.273 510 L C -0.559 176.297 176.870 -0.022 0.000 0.990 510 L CA 0.014 54.873 54.840 0.033 0.000 0.821 510 L CB 2.023 44.129 42.059 0.078 0.000 1.279 510 L HN 0.564 nan 8.230 nan 0.000 0.412 511 S N 3.183 118.908 115.700 0.042 0.000 2.426 511 S HA 0.347 5.292 4.470 0.793 0.000 0.236 511 S C -0.661 174.031 174.600 0.154 0.000 1.368 511 S CA -0.094 58.130 58.200 0.039 0.000 1.154 511 S CB -0.528 62.676 63.200 0.008 0.000 1.037 511 S HN 0.887 nan 8.310 nan 0.000 0.481 512 H N 2.780 121.859 119.070 0.015 0.000 4.024 512 H HA -0.121 4.910 4.556 0.793 0.000 0.307 512 H C -0.842 174.539 175.328 0.088 0.000 0.778 512 H CA 0.661 56.735 56.048 0.043 0.000 0.888 512 H CB -0.698 29.083 29.762 0.032 0.000 1.321 512 H HN 0.698 nan 8.280 nan 0.000 0.330 513 D N 3.807 124.138 120.400 -0.116 0.000 2.882 513 D HA -0.189 4.927 4.640 0.793 0.000 0.213 513 D C -0.042 176.380 176.300 0.203 0.000 1.239 513 D CA 1.536 55.563 54.000 0.044 0.000 0.611 513 D CB -0.190 40.578 40.800 -0.052 0.000 0.984 513 D HN 0.355 nan 8.370 nan 0.000 0.396 514 K N -0.072 120.464 120.400 0.228 0.000 2.594 514 K HA 0.282 5.077 4.320 0.793 0.000 0.262 514 K C -0.300 176.440 176.600 0.233 0.000 0.954 514 K CA -0.421 56.019 56.287 0.255 0.000 0.917 514 K CB 1.036 33.662 32.500 0.210 0.000 1.343 514 K HN 0.008 nan 8.250 nan 0.000 0.428 515 I N 4.846 125.579 120.570 0.273 0.000 2.532 515 I HA 0.511 5.157 4.170 0.793 0.000 0.292 515 I C 0.825 177.055 176.117 0.188 0.000 1.014 515 I CA -0.730 60.723 61.300 0.255 0.000 1.340 515 I CB 0.642 38.837 38.000 0.324 0.000 1.422 515 I HN 0.539 nan 8.210 nan 0.000 0.528 516 I N 0.971 121.639 120.570 0.164 0.000 3.099 516 I HA 0.405 5.050 4.170 0.793 0.000 0.308 516 I C -1.042 175.158 176.117 0.138 0.000 1.405 516 I CA -1.076 60.301 61.300 0.128 0.000 0.953 516 I CB 1.811 39.876 38.000 0.109 0.000 1.324 516 I HN 0.477 nan 8.210 nan 0.000 0.495 517 Q N 0.651 120.521 119.800 0.118 0.000 2.414 517 Q HA 0.424 5.239 4.340 0.793 0.000 0.206 517 Q C -1.211 174.909 176.000 0.200 0.000 1.058 517 Q CA -0.102 55.778 55.803 0.129 0.000 1.025 517 Q CB 0.708 29.490 28.738 0.074 0.000 1.196 517 Q HN 0.700 nan 8.270 nan 0.000 0.586 518 H N -0.606 118.508 119.070 0.075 0.000 3.139 518 H HA 0.098 5.129 4.556 0.792 0.000 0.325 518 H C -1.968 173.409 175.328 0.083 0.000 1.146 518 H CA -0.498 55.590 56.048 0.066 0.000 1.351 518 H CB 0.938 30.731 29.762 0.053 0.000 2.005 518 H HN 0.499 nan 8.280 nan 0.000 0.517 519 Q N 4.164 123.621 119.800 -0.571 0.000 2.503 519 Q HA 0.649 5.465 4.340 0.793 0.000 0.227 519 Q C -0.873 174.634 176.000 -0.822 0.000 1.109 519 Q CA -0.638 54.878 55.803 -0.478 0.000 0.922 519 Q CB 0.355 29.006 28.738 -0.143 0.000 1.249 519 Q HN 0.703 nan 8.270 nan 0.000 0.530 520 A N 2.785 125.152 122.820 -0.756 0.000 2.302 520 A HA 0.434 5.229 4.320 0.793 0.000 0.285 520 A C 0.389 177.934 177.584 -0.066 0.000 1.105 520 A CA -0.249 51.599 52.037 -0.315 0.000 0.816 520 A CB 0.551 19.428 19.000 -0.204 0.000 1.067 520 A HN 0.831 nan 8.150 nan 0.000 0.489 521 T N -0.423 114.142 114.554 0.019 0.000 2.856 521 T HA 0.411 5.236 4.350 0.793 0.000 0.329 521 T C 0.290 175.049 174.700 0.099 0.000 1.094 521 T CA 0.232 62.356 62.100 0.041 0.000 1.112 521 T CB 0.232 69.114 68.868 0.024 0.000 1.009 521 T HN 1.700 nan 8.240 nan 0.000 0.550 522 A N 1.996 124.843 122.820 0.044 0.000 2.325 522 A HA 0.768 5.564 4.320 0.793 0.000 0.333 522 A C 0.676 178.184 177.584 -0.126 0.000 1.155 522 A CA -0.983 51.016 52.037 -0.064 0.000 0.814 522 A CB 0.957 19.927 19.000 -0.050 0.000 1.206 522 A HN 1.071 nan 8.150 nan 0.000 0.482 523 I N 0.460 120.894 120.570 -0.225 0.000 4.046 523 I HA 0.206 4.852 4.170 0.793 0.000 0.285 523 I C 0.688 176.719 176.117 -0.143 0.000 1.183 523 I CA 0.201 61.416 61.300 -0.141 0.000 1.337 523 I CB 0.389 38.328 38.000 -0.101 0.000 1.478 523 I HN 0.877 nan 8.210 nan 0.000 0.452 524 N N -0.951 117.632 118.700 -0.196 0.000 3.614 524 N HA 0.241 5.456 4.740 0.793 0.000 0.341 524 N C -0.239 175.128 175.510 -0.238 0.000 1.567 524 N CA -0.589 52.365 53.050 -0.161 0.000 0.641 524 N CB 0.846 39.276 38.487 -0.095 0.000 2.734 524 N HN -0.108 nan 8.380 nan 0.000 0.604 525 E N -0.201 119.828 120.200 -0.284 0.000 2.474 525 E HA 0.128 4.954 4.350 0.793 0.000 0.215 525 E C 0.117 176.460 176.600 -0.428 0.000 0.867 525 E CA 0.592 56.756 56.400 -0.393 0.000 1.135 525 E CB 0.469 29.858 29.700 -0.520 0.000 1.147 525 E HN 0.445 nan 8.360 nan 0.000 0.534 526 H N 0.350 119.395 119.070 -0.040 0.000 2.542 526 H HA 0.412 5.443 4.556 0.792 0.000 0.283 526 H C 0.449 175.772 175.328 -0.008 0.000 1.059 526 H CA 0.137 56.178 56.048 -0.012 0.000 1.162 526 H CB 1.227 30.981 29.762 -0.013 0.000 1.539 526 H HN -0.083 nan 8.280 nan 0.000 0.543 527 R N -0.525 119.987 120.500 0.020 0.000 2.844 527 R HA 0.417 5.232 4.340 0.793 0.000 0.264 527 R C -1.156 175.113 176.300 -0.051 0.000 1.077 527 R CA -0.731 55.383 56.100 0.023 0.000 0.953 527 R CB 2.392 32.696 30.300 0.006 0.000 1.272 527 R HN 0.134 nan 8.270 nan 0.000 0.447 528 H N 0.500 119.553 119.070 -0.028 0.000 3.121 528 H HA 0.138 5.169 4.556 0.793 0.000 0.337 528 H C -1.280 173.979 175.328 -0.115 0.000 1.198 528 H CA -0.571 55.441 56.048 -0.060 0.000 1.274 528 H CB 2.287 32.024 29.762 -0.042 0.000 1.954 528 H HN 0.289 nan 8.280 nan 0.000 0.531 529 Q N 3.097 122.913 119.800 0.027 0.000 2.290 529 Q HA 0.329 5.144 4.340 0.793 0.000 0.259 529 Q C 0.218 176.162 176.000 -0.093 0.000 0.941 529 Q CA -0.670 55.110 55.803 -0.039 0.000 0.912 529 Q CB 2.260 30.983 28.738 -0.025 0.000 1.244 529 Q HN 0.470 nan 8.270 nan 0.000 0.441 530 I N -0.637 119.845 120.570 -0.147 0.000 3.170 530 I HA 0.493 5.139 4.170 0.793 0.000 0.312 530 I C -0.081 175.989 176.117 -0.078 0.000 1.085 530 I CA -1.212 59.982 61.300 -0.176 0.000 0.999 530 I CB 0.978 38.761 38.000 -0.362 0.000 1.233 530 I HN 0.405 nan 8.210 nan 0.000 0.467 531 N N 1.652 120.332 118.700 -0.033 0.000 2.399 531 N HA 0.031 5.247 4.740 0.793 0.000 0.250 531 N C 0.582 176.013 175.510 -0.132 0.000 1.272 531 N CA 0.184 53.175 53.050 -0.098 0.000 0.928 531 N CB 0.584 38.941 38.487 -0.216 0.000 1.158 531 N HN 0.552 nan 8.380 nan 0.000 0.463 532 D N 0.940 121.263 120.400 -0.128 0.000 2.157 532 D HA -0.090 5.025 4.640 0.793 0.000 0.197 532 D C 0.668 176.856 176.300 -0.186 0.000 0.995 532 D CA 1.559 55.481 54.000 -0.130 0.000 0.860 532 D CB -0.803 39.936 40.800 -0.102 0.000 1.016 532 D HN 0.713 nan 8.370 nan 0.000 0.452 533 G N -0.692 107.984 108.800 -0.205 0.000 3.266 533 G HA2 0.244 4.680 3.960 0.793 0.000 0.238 533 G HA3 0.244 4.680 3.960 0.793 0.000 0.238 533 G C 0.560 175.189 174.900 -0.452 0.000 1.076 533 G CA 0.632 45.546 45.100 -0.310 0.000 1.804 533 G HN 0.335 nan 8.290 nan 0.000 0.600 534 A N -0.812 121.768 122.820 -0.401 0.000 2.390 534 A HA 0.765 5.560 4.320 0.793 0.000 0.225 534 A C 1.093 178.444 177.584 -0.390 0.000 1.232 534 A CA 0.725 52.550 52.037 -0.354 0.000 0.964 534 A CB 0.663 19.587 19.000 -0.127 0.000 1.064 534 A HN 0.891 nan 8.150 nan 0.000 0.525 535 A N 0.384 122.968 122.820 -0.392 0.000 2.311 535 A HA 0.637 5.432 4.320 0.793 0.000 0.306 535 A C -0.913 176.581 177.584 -0.151 0.000 1.189 535 A CA -0.515 51.403 52.037 -0.198 0.000 0.791 535 A CB 0.274 19.206 19.000 -0.114 0.000 1.172 535 A HN 0.521 nan 8.150 nan 0.000 0.481 536 W N 0.678 121.928 121.300 -0.084 0.000 2.762 536 W HA 0.701 5.837 4.660 0.793 0.000 0.355 536 W C 0.093 176.494 176.519 -0.196 0.000 1.124 536 W CA -1.098 56.166 57.345 -0.135 0.000 1.141 536 W CB -0.160 29.270 29.460 -0.051 0.000 1.432 536 W HN 0.601 nan 8.180 nan 0.000 0.586 537 T N 0.241 114.689 114.554 -0.175 0.000 2.743 537 T HA 0.573 5.399 4.350 0.793 0.000 0.293 537 T C -0.495 174.071 174.700 -0.223 0.000 0.945 537 T CA -0.491 61.399 62.100 -0.351 0.000 1.030 537 T CB 1.153 69.506 68.868 -0.858 0.000 0.912 537 T HN 0.547 nan 8.240 nan 0.000 0.483 538 I N 3.767 124.344 120.570 0.012 0.000 2.437 538 I HA 0.713 5.359 4.170 0.793 0.000 0.298 538 I C -0.859 175.339 176.117 0.133 0.000 0.984 538 I CA -1.564 59.799 61.300 0.104 0.000 1.214 538 I CB 1.037 39.125 38.000 0.147 0.000 1.365 538 I HN 0.786 nan 8.210 nan 0.000 0.469 539 I N 5.265 125.923 120.570 0.147 0.000 2.710 539 I HA 0.207 4.852 4.170 0.793 0.000 0.290 539 I C -0.707 175.438 176.117 0.046 0.000 1.318 539 I CA -0.308 61.060 61.300 0.114 0.000 1.045 539 I CB 2.140 40.235 38.000 0.159 0.000 1.307 539 I HN 0.475 nan 8.210 nan 0.000 0.424 540 S N 4.654 120.371 115.700 0.029 0.000 2.498 540 S HA 0.290 5.235 4.470 0.793 0.000 0.281 540 S C 0.006 174.571 174.600 -0.058 0.000 1.265 540 S CA -0.152 58.045 58.200 -0.005 0.000 1.071 540 S CB 0.300 63.505 63.200 0.009 0.000 0.894 540 S HN 0.655 nan 8.310 nan 0.000 0.491 541 T N 0.366 114.871 114.554 -0.081 0.000 2.924 541 T HA 0.715 5.541 4.350 0.793 0.000 0.291 541 T C -0.842 173.750 174.700 -0.181 0.000 1.045 541 T CA -0.942 61.080 62.100 -0.130 0.000 1.015 541 T CB 2.026 70.890 68.868 -0.006 0.000 1.103 541 T HN 0.449 nan 8.240 nan 0.000 0.496 542 D N -0.576 119.620 120.400 -0.340 0.000 2.714 542 D HA 0.706 5.822 4.640 0.793 0.000 0.278 542 D C -1.061 175.052 176.300 -0.311 0.000 1.102 542 D CA -0.643 53.167 54.000 -0.318 0.000 1.108 542 D CB 1.910 42.562 40.800 -0.245 0.000 1.444 542 D HN 0.966 nan 8.370 nan 0.000 0.568 543 K N -0.706 119.588 120.400 -0.177 0.000 2.578 543 K HA 0.836 5.632 4.320 0.793 0.000 0.287 543 K C -1.984 174.625 176.600 0.015 0.000 1.010 543 K CA -1.079 55.167 56.287 -0.068 0.000 0.889 543 K CB 1.392 33.576 32.500 -0.527 0.000 1.514 543 K HN 0.399 nan 8.250 nan 0.000 0.424 544 A N 0.613 123.482 122.820 0.081 0.000 2.539 544 A HA 0.608 5.403 4.320 0.793 0.000 0.296 544 A C -1.740 175.767 177.584 -0.129 0.000 1.073 544 A CA -0.584 51.415 52.037 -0.065 0.000 0.700 544 A CB 1.971 21.007 19.000 0.060 0.000 1.296 544 A HN 0.801 nan 8.150 nan 0.000 0.405 545 E N 1.038 120.988 120.200 -0.417 0.000 2.263 545 E HA 0.587 5.413 4.350 0.793 0.000 0.268 545 E C -2.142 174.105 176.600 -0.589 0.000 0.884 545 E CA -0.390 55.826 56.400 -0.307 0.000 0.766 545 E CB 1.230 30.838 29.700 -0.154 0.000 1.196 545 E HN 0.566 nan 8.360 nan 0.000 0.416 546 Y N 2.622 122.792 120.300 -0.216 0.000 2.328 546 Y HA 0.467 5.493 4.550 0.793 0.000 0.337 546 Y C 0.034 175.777 175.900 -0.261 0.000 0.966 546 Y CA -0.860 57.072 58.100 -0.279 0.000 1.136 546 Y CB 1.668 39.830 38.460 -0.496 0.000 1.170 546 Y HN 0.308 nan 8.280 nan 0.000 0.470 547 R N 5.203 125.698 120.500 -0.009 0.000 2.343 547 R HA 0.668 5.484 4.340 0.793 0.000 0.320 547 R C -1.307 175.185 176.300 0.320 0.000 0.956 547 R CA -0.677 55.482 56.100 0.099 0.000 0.836 547 R CB 1.344 31.716 30.300 0.119 0.000 1.151 547 R HN 0.789 nan 8.270 nan 0.000 0.450 548 F N 0.782 120.826 119.950 0.156 0.000 2.678 548 F HA 0.651 5.652 4.527 0.791 0.000 0.308 548 F C -2.006 173.829 175.800 0.058 0.000 1.118 548 F CA -1.454 56.654 58.000 0.180 0.000 0.959 548 F CB 1.728 40.913 39.000 0.309 0.000 1.305 548 F HN 0.433 nan 8.300 nan 0.000 0.443 549 F N 2.081 121.893 119.950 -0.231 0.000 2.596 549 F HA 0.376 5.380 4.527 0.795 0.000 0.311 549 F C -1.134 174.311 175.800 -0.593 0.000 1.116 549 F CA -0.528 57.185 58.000 -0.478 0.000 0.957 549 F CB 2.193 40.884 39.000 -0.514 0.000 1.250 549 F HN 0.548 nan 8.300 nan 0.000 0.444 550 E N 5.417 124.787 120.200 -1.383 0.000 1.944 550 E HA 0.249 5.075 4.350 0.793 0.000 0.272 550 E C 0.719 176.671 176.600 -1.081 0.000 1.195 550 E CA 0.323 56.097 56.400 -1.043 0.000 0.926 550 E CB 1.281 30.482 29.700 -0.831 0.000 1.051 550 E HN 0.807 nan 8.360 nan 0.000 0.404 551 A N 4.861 127.348 122.820 -0.554 0.000 1.892 551 A HA -0.176 4.619 4.320 0.793 0.000 0.218 551 A C 1.174 178.614 177.584 -0.240 0.000 1.188 551 A CA 1.294 53.176 52.037 -0.258 0.000 0.631 551 A CB -0.113 18.739 19.000 -0.247 0.000 0.822 551 A HN 0.537 nan 8.150 nan 0.000 0.447 552 M N -0.937 118.503 119.600 -0.267 0.000 1.987 552 M HA 0.500 5.456 4.480 0.793 0.000 0.298 552 M C 0.266 176.438 176.300 -0.212 0.000 0.892 552 M CA -0.179 55.004 55.300 -0.194 0.000 0.885 552 M CB -0.524 32.000 32.600 -0.127 0.000 1.469 552 M HN 0.850 nan 8.290 nan 0.000 0.389 553 G N 2.549 111.207 108.800 -0.236 0.000 3.226 553 G HA2 -0.238 4.197 3.960 0.793 0.000 0.668 553 G HA3 -0.238 4.197 3.960 0.793 0.000 0.668 553 G C -0.375 174.390 174.900 -0.224 0.000 1.647 553 G CA -0.180 44.796 45.100 -0.206 0.000 1.202 553 G HN 1.022 nan 8.290 nan 0.000 0.598 554 Q N -0.441 119.239 119.800 -0.201 0.000 2.326 554 Q HA 0.280 5.095 4.340 0.793 0.000 0.314 554 Q C 0.724 176.642 176.000 -0.137 0.000 1.091 554 Q CA 0.089 55.785 55.803 -0.178 0.000 0.974 554 Q CB 0.432 29.102 28.738 -0.113 0.000 1.220 554 Q HN 0.689 nan 8.270 nan 0.000 0.398 555 V N 3.690 123.525 119.914 -0.131 0.000 2.904 555 V HA 0.242 4.837 4.120 0.793 0.000 0.305 555 V C 1.048 177.112 176.094 -0.049 0.000 1.067 555 V CA 0.318 62.562 62.300 -0.094 0.000 1.044 555 V CB 1.030 32.793 31.823 -0.100 0.000 1.050 555 V HN 1.088 nan 8.190 nan 0.000 0.475 556 A N 3.324 126.123 122.820 -0.037 0.000 1.851 556 A HA -0.126 4.669 4.320 0.793 0.000 0.216 556 A C 1.127 178.709 177.584 -0.004 0.000 1.195 556 A CA 1.487 53.514 52.037 -0.017 0.000 0.622 556 A CB -0.872 18.118 19.000 -0.017 0.000 0.831 556 A HN 0.914 nan 8.150 nan 0.000 0.444 557 N N 0.002 118.700 118.700 -0.004 0.000 2.285 557 N HA 0.299 5.514 4.740 0.793 0.000 0.262 557 N C -2.451 173.075 175.510 0.027 0.000 1.299 557 N CA -0.941 52.115 53.050 0.010 0.000 0.930 557 N CB 0.089 38.582 38.487 0.010 0.000 1.157 557 N HN 0.351 nan 8.380 nan 0.000 0.532 558 P HA 0.306 nan 4.420 nan 0.000 0.328 558 P C 0.206 177.565 177.300 0.098 0.000 1.288 558 P CA -0.369 62.776 63.100 0.075 0.000 0.786 558 P CB 1.303 33.042 31.700 0.065 0.000 1.388 559 I N -1.988 118.676 120.570 0.156 0.000 3.039 559 I HA -0.061 4.584 4.170 0.793 0.000 0.270 559 I C 2.343 178.540 176.117 0.133 0.000 1.150 559 I CA 0.724 62.173 61.300 0.248 0.000 1.448 559 I CB -1.912 36.398 38.000 0.517 0.000 1.197 559 I HN 0.436 nan 8.210 nan 0.000 0.450 560 S N 1.729 117.415 115.700 -0.024 0.000 3.090 560 S HA -0.215 4.731 4.470 0.793 0.000 0.533 560 S C -1.729 172.825 174.600 -0.076 0.000 0.943 560 S CA 2.067 60.164 58.200 -0.172 0.000 3.362 560 S CB -2.414 60.720 63.200 -0.111 0.000 2.320 560 S HN 0.245 nan 8.310 nan 0.000 0.523 561 P HA 0.268 nan 4.420 nan 0.000 0.266 561 P C -0.885 176.431 177.300 0.026 0.000 1.419 561 P CA -0.008 63.110 63.100 0.030 0.000 1.112 561 P CB -0.269 31.460 31.700 0.048 0.000 1.438 562 C N 7.625 126.940 119.300 0.025 0.000 2.255 562 C HA 0.474 5.409 4.460 0.793 0.000 0.326 562 C C -2.141 172.823 174.990 -0.044 0.000 1.258 562 C CA -2.793 56.178 59.018 -0.078 0.000 1.676 562 C CB 0.032 27.864 27.740 0.152 0.000 2.314 562 C HN 0.421 nan 8.230 nan 0.000 0.509 563 P HA 0.172 nan 4.420 nan 0.000 0.271 563 P C -0.941 176.360 177.300 0.001 0.000 1.216 563 P CA 0.325 63.428 63.100 0.004 0.000 0.771 563 P CB 0.894 32.693 31.700 0.165 0.000 0.864 564 V N 4.701 124.588 119.914 -0.044 0.000 2.357 564 V HA 0.090 4.686 4.120 0.793 0.000 0.281 564 V C 0.385 176.438 176.094 -0.069 0.000 1.015 564 V CA -0.832 61.419 62.300 -0.080 0.000 0.827 564 V CB 1.823 33.553 31.823 -0.156 0.000 1.018 564 V HN 0.286 nan 8.190 nan 0.000 0.432 565 V N 4.865 124.826 119.914 0.079 0.000 2.479 565 V HA 0.300 4.896 4.120 0.793 0.000 0.281 565 V C 1.397 177.527 176.094 0.059 0.000 1.031 565 V CA 1.146 63.542 62.300 0.160 0.000 1.038 565 V CB 0.884 32.819 31.823 0.187 0.000 0.981 565 V HN 0.927 nan 8.190 nan 0.000 0.478 566 G N 4.098 112.937 108.800 0.064 0.000 2.557 566 G HA2 0.166 4.602 3.960 0.793 0.000 0.213 566 G HA3 0.166 4.602 3.960 0.793 0.000 0.213 566 G C 0.507 175.424 174.900 0.028 0.000 1.221 566 G CA 0.777 45.889 45.100 0.019 0.000 0.832 566 G HN 0.819 nan 8.290 nan 0.000 0.556 567 S N -1.248 114.493 115.700 0.068 0.000 2.569 567 S HA 0.694 5.639 4.470 0.793 0.000 0.280 567 S C -1.225 173.452 174.600 0.128 0.000 1.111 567 S CA -0.780 57.439 58.200 0.033 0.000 0.887 567 S CB 2.085 65.236 63.200 -0.081 0.000 1.095 567 S HN 0.481 nan 8.310 nan 0.000 0.476 568 L N 1.648 122.923 121.223 0.086 0.000 2.319 568 L HA 0.737 5.552 4.340 0.793 0.000 0.281 568 L C -1.007 175.921 176.870 0.096 0.000 1.005 568 L CA -0.308 54.598 54.840 0.111 0.000 0.828 568 L CB 1.465 43.567 42.059 0.073 0.000 1.227 568 L HN 0.825 nan 8.230 nan 0.000 0.415 569 E N 2.730 123.004 120.200 0.124 0.000 2.249 569 E HA 0.701 5.527 4.350 0.793 0.000 0.263 569 E C -1.419 175.224 176.600 0.072 0.000 0.950 569 E CA -0.316 56.136 56.400 0.086 0.000 0.827 569 E CB 2.603 32.363 29.700 0.100 0.000 1.220 569 E HN 0.369 nan 8.360 nan 0.000 0.411 570 V N 0.790 120.743 119.914 0.064 0.000 2.851 570 V HA 0.747 5.342 4.120 0.793 0.000 0.307 570 V C -2.250 173.872 176.094 0.046 0.000 1.129 570 V CA -0.553 61.790 62.300 0.072 0.000 0.932 570 V CB 2.055 33.977 31.823 0.165 0.000 1.024 570 V HN 0.751 nan 8.190 nan 0.000 0.426 571 D N 3.424 123.843 120.400 0.030 0.000 2.753 571 D HA 0.883 5.998 4.640 0.793 0.000 0.224 571 D C 0.085 176.411 176.300 0.044 0.000 1.213 571 D CA 0.373 54.391 54.000 0.029 0.000 0.833 571 D CB 1.483 42.286 40.800 0.006 0.000 1.607 571 D HN 1.618 nan 8.370 nan 0.000 0.463 572 G N -0.220 108.615 108.800 0.059 0.000 2.525 572 G HA2 0.251 4.686 3.960 0.793 0.000 0.685 572 G HA3 0.251 4.686 3.960 0.793 0.000 0.685 572 G C -1.708 173.289 174.900 0.162 0.000 1.290 572 G CA -1.016 44.135 45.100 0.084 0.000 0.915 572 G HN 0.855 nan 8.290 nan 0.000 0.548 573 H N 0.111 119.193 119.070 0.019 0.000 2.529 573 H HA 0.603 5.635 4.556 0.793 0.000 0.348 573 H C 1.450 176.793 175.328 0.024 0.000 1.079 573 H CA 1.368 57.429 56.048 0.022 0.000 1.198 573 H CB 1.049 30.821 29.762 0.016 0.000 1.521 573 H HN 1.940 nan 8.280 nan 0.000 0.514 574 G N 4.284 112.900 108.800 -0.306 0.000 3.412 574 G HA2 -0.446 3.989 3.960 0.793 0.000 0.385 574 G HA3 -0.446 3.989 3.960 0.793 0.000 0.385 574 G C 1.246 176.086 174.900 -0.100 0.000 2.040 574 G CA 1.280 46.234 45.100 -0.243 0.000 2.281 574 G HN 0.644 nan 8.290 nan 0.000 0.917 575 E N 0.996 121.147 120.200 -0.082 0.000 2.371 575 E HA 0.285 5.110 4.350 0.793 0.000 0.194 575 E C 2.361 178.955 176.600 -0.010 0.000 1.012 575 E CA 0.865 57.243 56.400 -0.038 0.000 0.860 575 E CB 0.100 29.783 29.700 -0.028 0.000 0.811 575 E HN 0.631 nan 8.360 nan 0.000 0.502 576 A N 0.640 123.466 122.820 0.009 0.000 2.503 576 A HA 0.200 4.996 4.320 0.793 0.000 0.263 576 A C 0.771 178.377 177.584 0.036 0.000 1.258 576 A CA -0.257 51.798 52.037 0.030 0.000 0.936 576 A CB 0.325 19.356 19.000 0.050 0.000 1.070 576 A HN -0.067 nan 8.150 nan 0.000 0.522 577 S N 1.262 116.978 115.700 0.026 0.000 2.563 577 S HA 0.402 5.348 4.470 0.793 0.000 0.284 577 S C 0.137 174.748 174.600 0.018 0.000 1.331 577 S CA 0.206 58.427 58.200 0.036 0.000 1.047 577 S CB 0.308 63.526 63.200 0.030 0.000 0.859 577 S HN 0.494 nan 8.310 nan 0.000 0.514 578 R N 0.998 121.508 120.500 0.018 0.000 2.561 578 R HA 0.381 5.196 4.340 0.793 0.000 0.266 578 R C -1.799 174.487 176.300 -0.023 0.000 1.091 578 R CA -0.550 55.546 56.100 -0.007 0.000 0.927 578 R CB 1.273 31.562 30.300 -0.019 0.000 1.240 578 R HN 0.434 nan 8.270 nan 0.000 0.449 579 V N 2.883 122.780 119.914 -0.027 0.000 2.398 579 V HA 0.345 4.941 4.120 0.793 0.000 0.286 579 V C 0.049 176.083 176.094 -0.100 0.000 1.026 579 V CA -0.584 61.698 62.300 -0.031 0.000 0.868 579 V CB 1.765 33.578 31.823 -0.016 0.000 0.982 579 V HN 0.553 nan 8.190 nan 0.000 0.443 580 E N 5.302 125.436 120.200 -0.109 0.000 2.175 580 E HA 0.576 5.402 4.350 0.793 0.000 0.278 580 E C -1.102 175.495 176.600 -0.005 0.000 0.969 580 E CA -0.477 55.828 56.400 -0.158 0.000 0.796 580 E CB 1.899 31.515 29.700 -0.140 0.000 1.104 580 E HN 0.474 nan 8.360 nan 0.000 0.395 581 L N 2.813 124.009 121.223 -0.045 0.000 2.330 581 L HA 0.534 5.349 4.340 0.793 0.000 0.271 581 L C -0.551 176.357 176.870 0.062 0.000 1.013 581 L CA -0.886 54.007 54.840 0.089 0.000 0.816 581 L CB 1.280 43.361 42.059 0.036 0.000 1.287 581 L HN 0.585 nan 8.230 nan 0.000 0.435 582 H N 0.048 119.248 119.070 0.218 0.000 2.768 582 H HA 0.828 5.858 4.556 0.790 0.000 0.371 582 H C 0.063 175.454 175.328 0.104 0.000 1.151 582 H CA -0.173 55.983 56.048 0.181 0.000 1.165 582 H CB 2.263 32.062 29.762 0.061 0.000 1.722 582 H HN 0.798 nan 8.280 nan 0.000 0.543 583 G N 0.693 109.445 108.800 -0.079 0.000 2.335 583 G HA2 0.378 4.813 3.960 0.793 0.000 0.291 583 G HA3 0.378 4.813 3.960 0.793 0.000 0.291 583 G C -1.484 173.016 174.900 -0.666 0.000 1.261 583 G CA -1.048 43.790 45.100 -0.436 0.000 0.871 583 G HN 0.505 nan 8.290 nan 0.000 0.491 584 R N -0.415 119.698 120.500 -0.644 0.000 2.919 584 R HA 0.571 5.387 4.340 0.793 0.000 0.260 584 R C -0.993 175.063 176.300 -0.407 0.000 1.067 584 R CA -0.786 55.064 56.100 -0.416 0.000 1.003 584 R CB 1.320 31.510 30.300 -0.182 0.000 1.192 584 R HN 0.487 nan 8.270 nan 0.000 0.488 585 D N 1.214 121.522 120.400 -0.154 0.000 2.735 585 D HA -0.212 4.904 4.640 0.793 0.000 0.235 585 D C -1.132 175.254 176.300 0.143 0.000 1.175 585 D CA 1.261 55.265 54.000 0.007 0.000 0.683 585 D CB -0.643 40.181 40.800 0.038 0.000 1.008 585 D HN 0.373 nan 8.370 nan 0.000 0.416 586 F N 0.708 120.746 119.950 0.146 0.000 2.371 586 F HA 0.184 5.187 4.527 0.793 0.000 0.363 586 F C 1.288 177.263 175.800 0.291 0.000 1.122 586 F CA -0.790 57.336 58.000 0.209 0.000 1.129 586 F CB 0.882 40.017 39.000 0.226 0.000 1.173 586 F HN -0.454 nan 8.300 nan 0.000 0.489 587 K N 5.462 126.064 120.400 0.338 0.000 2.185 587 K HA 0.274 5.069 4.320 0.793 0.000 0.269 587 K C -1.909 174.663 176.600 -0.046 0.000 0.987 587 K CA -2.353 53.980 56.287 0.077 0.000 0.865 587 K CB 1.424 33.962 32.500 0.062 0.000 1.090 587 K HN 0.216 nan 8.250 nan 0.000 0.450 588 P HA -0.191 nan 4.420 nan 0.000 0.221 588 P C 0.307 177.548 177.300 -0.097 0.000 1.141 588 P CA 1.206 64.087 63.100 -0.366 0.000 0.794 588 P CB 0.080 31.396 31.700 -0.639 0.000 0.764 589 N N -0.913 117.751 118.700 -0.060 0.000 2.466 589 N HA 0.008 5.224 4.740 0.793 0.000 0.211 589 N C -0.349 175.191 175.510 0.050 0.000 1.256 589 N CA 0.287 53.338 53.050 0.001 0.000 0.840 589 N CB -0.883 37.608 38.487 0.006 0.000 1.079 589 N HN 0.105 nan 8.380 nan 0.000 0.466 590 L N -0.618 120.643 121.223 0.064 0.000 2.346 590 L HA 0.462 5.277 4.340 0.793 0.000 0.276 590 L C -0.068 176.854 176.870 0.086 0.000 1.006 590 L CA -0.923 53.969 54.840 0.087 0.000 0.817 590 L CB 2.044 44.166 42.059 0.104 0.000 1.272 590 L HN 0.055 nan 8.230 nan 0.000 0.421 591 K N 2.139 122.614 120.400 0.124 0.000 2.413 591 K HA 0.475 5.270 4.320 0.793 0.000 0.257 591 K C -1.059 175.723 176.600 0.303 0.000 0.946 591 K CA -0.605 55.815 56.287 0.220 0.000 0.823 591 K CB 2.288 34.997 32.500 0.349 0.000 1.109 591 K HN 0.384 nan 8.250 nan 0.000 0.427 592 V N 5.066 125.119 119.914 0.231 0.000 2.614 592 V HA 0.336 4.932 4.120 0.793 0.000 0.291 592 V C -1.432 174.915 176.094 0.421 0.000 1.049 592 V CA -0.094 62.326 62.300 0.199 0.000 1.038 592 V CB 0.209 32.020 31.823 -0.020 0.000 0.980 592 V HN 0.698 nan 8.190 nan 0.000 0.481 593 W N 6.157 127.427 121.300 -0.050 0.000 2.424 593 W HA 0.518 5.652 4.660 0.791 0.000 0.318 593 W C -0.635 175.879 176.519 -0.007 0.000 1.016 593 W CA -1.440 55.928 57.345 0.039 0.000 1.268 593 W CB 1.064 30.570 29.460 0.077 0.000 1.297 593 W HN 0.469 nan 8.180 nan 0.000 0.428 594 F N 3.802 123.836 119.950 0.140 0.000 2.490 594 F HA 0.347 5.346 4.527 0.787 0.000 0.357 594 F C 1.549 177.422 175.800 0.121 0.000 1.166 594 F CA 1.442 59.489 58.000 0.078 0.000 1.116 594 F CB -0.233 38.789 39.000 0.037 0.000 1.171 594 F HN 0.682 nan 8.300 nan 0.000 0.576 595 G N 2.978 111.874 108.800 0.160 0.000 2.634 595 G HA2 -0.325 4.111 3.960 0.793 0.000 0.318 595 G HA3 -0.325 4.111 3.960 0.793 0.000 0.318 595 G C 0.773 175.970 174.900 0.494 0.000 1.207 595 G CA 0.241 45.395 45.100 0.091 0.000 0.987 595 G HN 1.131 nan 8.290 nan 0.000 0.547 596 A N 0.023 123.238 122.820 0.659 0.000 2.833 596 A HA 0.634 5.429 4.320 0.793 0.000 0.293 596 A C 0.514 178.198 177.584 0.166 0.000 1.338 596 A CA 1.302 53.629 52.037 0.484 0.000 0.959 596 A CB 0.008 19.236 19.000 0.381 0.000 1.094 596 A HN 1.198 nan 8.150 nan 0.000 0.569 597 T N 3.070 117.687 114.554 0.104 0.000 3.077 597 T HA 0.342 5.167 4.350 0.793 0.000 0.359 597 T C -3.066 171.486 174.700 -0.248 0.000 1.108 597 T CA -1.000 61.041 62.100 -0.097 0.000 1.170 597 T CB 1.570 70.475 68.868 0.062 0.000 1.045 597 T HN 0.235 nan 8.240 nan 0.000 0.505 598 P HA 0.288 nan 4.420 nan 0.000 0.268 598 P C -0.600 176.547 177.300 -0.254 0.000 1.205 598 P CA -0.205 62.378 63.100 -0.861 0.000 0.771 598 P CB 1.019 31.962 31.700 -1.262 0.000 0.858 599 V N 1.870 121.757 119.914 -0.046 0.000 3.001 599 V HA 0.197 4.793 4.120 0.793 0.000 0.314 599 V C 0.636 176.755 176.094 0.042 0.000 1.099 599 V CA -0.749 61.569 62.300 0.031 0.000 0.989 599 V CB 1.713 33.630 31.823 0.157 0.000 1.040 599 V HN 0.427 nan 8.190 nan 0.000 0.434 600 E N 2.080 122.296 120.200 0.027 0.000 2.127 600 E HA 0.067 4.892 4.350 0.793 0.000 0.295 600 E C 0.222 176.853 176.600 0.051 0.000 1.155 600 E CA 0.116 56.535 56.400 0.033 0.000 1.201 600 E CB -0.986 28.725 29.700 0.018 0.000 1.083 600 E HN 0.721 nan 8.360 nan 0.000 0.472 601 T N 2.234 116.828 114.554 0.066 0.000 2.939 601 T HA 0.015 4.840 4.350 0.793 0.000 0.319 601 T C 0.064 174.800 174.700 0.060 0.000 1.082 601 T CA 0.422 62.561 62.100 0.064 0.000 1.133 601 T CB 0.583 69.491 68.868 0.067 0.000 1.019 601 T HN 0.260 nan 8.240 nan 0.000 0.548 602 T N 3.697 118.280 114.554 0.049 0.000 2.892 602 T HA 0.353 5.179 4.350 0.793 0.000 0.311 602 T C -0.594 174.123 174.700 0.028 0.000 1.033 602 T CA -0.533 61.590 62.100 0.038 0.000 0.991 602 T CB 0.106 68.971 68.868 -0.006 0.000 0.981 602 T HN 0.485 nan 8.240 nan 0.000 0.457 603 F N 4.235 124.152 119.950 -0.055 0.000 2.438 603 F HA 0.409 5.411 4.527 0.792 0.000 0.356 603 F C 1.059 176.824 175.800 -0.058 0.000 1.099 603 F CA -0.179 57.791 58.000 -0.050 0.000 1.185 603 F CB 0.543 39.532 39.000 -0.017 0.000 1.115 603 F HN 0.476 nan 8.300 nan 0.000 0.526 604 R N 2.273 122.329 120.500 -0.741 0.000 2.055 604 R HA 0.197 5.013 4.340 0.793 0.000 0.190 604 R C 0.307 176.107 176.300 -0.834 0.000 1.443 604 R CA 0.542 56.313 56.100 -0.549 0.000 1.188 604 R CB -0.278 29.769 30.300 -0.421 0.000 1.068 604 R HN 0.666 nan 8.270 nan 0.000 0.475 605 S N 0.635 115.868 115.700 -0.778 0.000 2.747 605 S HA 0.109 5.054 4.470 0.793 0.000 0.300 605 S C 0.532 174.762 174.600 -0.616 0.000 1.121 605 S CA -0.809 57.084 58.200 -0.511 0.000 0.995 605 S CB 1.695 64.780 63.200 -0.192 0.000 1.113 605 S HN 0.412 nan 8.310 nan 0.000 0.547 606 E N -0.922 119.270 120.200 -0.014 0.000 2.463 606 E HA 0.129 4.955 4.350 0.793 0.000 0.191 606 E C 0.426 177.122 176.600 0.161 0.000 1.083 606 E CA 0.232 56.836 56.400 0.340 0.000 0.872 606 E CB -0.245 29.689 29.700 0.390 0.000 0.966 606 E HN 0.765 nan 8.360 nan 0.000 0.491 607 E N 0.787 121.015 120.200 0.046 0.000 2.562 607 E HA 0.077 4.903 4.350 0.793 0.000 0.214 607 E C -0.622 176.058 176.600 0.133 0.000 0.979 607 E CA -0.062 56.314 56.400 -0.041 0.000 1.002 607 E CB 1.045 30.717 29.700 -0.048 0.000 1.048 607 E HN 0.283 nan 8.360 nan 0.000 0.488 608 S N -0.076 115.773 115.700 0.249 0.000 2.542 608 S HA 0.518 5.463 4.470 0.793 0.000 0.276 608 S C -1.250 173.302 174.600 -0.080 0.000 1.148 608 S CA -1.018 57.237 58.200 0.092 0.000 0.886 608 S CB 0.909 64.034 63.200 -0.126 0.000 1.109 608 S HN 0.051 nan 8.310 nan 0.000 0.458 609 L N 3.070 124.238 121.223 -0.092 0.000 2.438 609 L HA 0.595 5.411 4.340 0.793 0.000 0.270 609 L C -0.336 176.586 176.870 0.087 0.000 0.972 609 L CA -0.777 53.999 54.840 -0.107 0.000 0.831 609 L CB 1.922 43.817 42.059 -0.272 0.000 1.273 609 L HN 0.784 nan 8.230 nan 0.000 0.405 610 H N 1.526 120.535 119.070 -0.103 0.000 2.502 610 H HA 0.674 5.707 4.556 0.795 0.000 0.338 610 H C -0.528 174.782 175.328 -0.029 0.000 1.155 610 H CA -0.675 55.338 56.048 -0.059 0.000 1.237 610 H CB 2.491 32.228 29.762 -0.042 0.000 1.534 610 H HN 0.798 nan 8.280 nan 0.000 0.523 611 C N 0.475 119.839 119.300 0.107 0.000 3.113 611 C HA 0.363 5.298 4.460 0.793 0.000 0.376 611 C C -0.528 174.511 174.990 0.082 0.000 1.077 611 C CA -0.991 58.084 59.018 0.095 0.000 1.253 611 C CB 0.646 28.448 27.740 0.103 0.000 1.637 611 C HN 0.770 nan 8.230 nan 0.000 0.535 612 S N 2.970 118.699 115.700 0.049 0.000 2.481 612 S HA 0.460 5.405 4.470 0.793 0.000 0.276 612 S C 0.135 174.660 174.600 -0.125 0.000 1.247 612 S CA -0.264 57.925 58.200 -0.017 0.000 1.053 612 S CB 0.098 63.286 63.200 -0.021 0.000 0.925 612 S HN 0.649 nan 8.310 nan 0.000 0.491 613 I N 6.435 126.871 120.570 -0.223 0.000 2.742 613 I HA 0.061 4.706 4.170 0.793 0.000 0.287 613 I C -1.400 174.468 176.117 -0.414 0.000 1.186 613 I CA -1.240 59.731 61.300 -0.548 0.000 1.417 613 I CB -0.390 37.400 38.000 -0.350 0.000 1.377 613 I HN 0.408 nan 8.210 nan 0.000 0.556 614 P HA 0.218 nan 4.420 nan 0.000 0.274 614 P C -2.680 174.527 177.300 -0.155 0.000 1.231 614 P CA -1.569 61.349 63.100 -0.304 0.000 0.790 614 P CB -0.002 31.500 31.700 -0.330 0.000 0.951 615 P HA -0.012 nan 4.420 nan 0.000 0.271 615 P C 1.359 178.560 177.300 -0.165 0.000 1.233 615 P CA -0.002 63.037 63.100 -0.102 0.000 0.764 615 P CB 0.257 31.904 31.700 -0.089 0.000 0.825 616 V N 2.635 122.375 119.914 -0.289 0.000 2.257 616 V HA -0.378 4.218 4.120 0.793 0.000 0.257 616 V C 2.185 178.118 176.094 -0.268 0.000 1.077 616 V CA 2.693 64.688 62.300 -0.509 0.000 1.063 616 V CB -1.563 29.918 31.823 -0.570 0.000 0.664 616 V HN 0.584 nan 8.190 nan 0.000 0.450 617 S N 0.361 115.953 115.700 -0.180 0.000 2.381 617 S HA -0.326 4.619 4.470 0.793 0.000 0.230 617 S C 1.641 176.184 174.600 -0.095 0.000 1.052 617 S CA 2.186 60.315 58.200 -0.119 0.000 1.068 617 S CB -0.562 62.583 63.200 -0.092 0.000 0.918 617 S HN 0.950 nan 8.310 nan 0.000 0.448 618 Q N 0.501 120.246 119.800 -0.093 0.000 2.247 618 Q HA 0.298 5.113 4.340 0.793 0.000 0.234 618 Q C 0.744 176.720 176.000 -0.040 0.000 0.899 618 Q CA 0.034 55.797 55.803 -0.068 0.000 0.951 618 Q CB 0.028 28.723 28.738 -0.071 0.000 1.057 618 Q HN 0.337 nan 8.270 nan 0.000 0.444 619 V N -0.033 119.868 119.914 -0.021 0.000 2.950 619 V HA 0.125 4.721 4.120 0.793 0.000 0.231 619 V C 0.646 176.798 176.094 0.098 0.000 1.205 619 V CA 0.591 62.947 62.300 0.093 0.000 1.239 619 V CB 0.644 32.566 31.823 0.165 0.000 1.050 619 V HN 0.510 nan 8.190 nan 0.000 0.498 620 R N 3.073 123.592 120.500 0.032 0.000 2.562 620 R HA 0.405 5.220 4.340 0.793 0.000 0.298 620 R C -1.225 175.030 176.300 -0.075 0.000 0.961 620 R CA -0.323 55.735 56.100 -0.070 0.000 0.881 620 R CB 1.312 31.593 30.300 -0.032 0.000 1.159 620 R HN 0.512 nan 8.270 nan 0.000 0.450 621 N N 1.612 120.249 118.700 -0.104 0.000 2.815 621 N HA 0.123 5.338 4.740 0.793 0.000 0.315 621 N C 0.217 175.697 175.510 -0.051 0.000 1.320 621 N CA -0.592 52.417 53.050 -0.068 0.000 0.846 621 N CB 0.627 39.073 38.487 -0.069 0.000 1.344 621 N HN 0.511 nan 8.380 nan 0.000 0.593 622 E N -0.653 119.516 120.200 -0.053 0.000 2.333 622 E HA -0.264 4.562 4.350 0.793 0.000 0.200 622 E C 1.248 177.838 176.600 -0.017 0.000 1.010 622 E CA 1.477 57.843 56.400 -0.056 0.000 0.841 622 E CB -0.108 29.561 29.700 -0.051 0.000 0.757 622 E HN 0.779 nan 8.360 nan 0.000 0.508 623 Q N 0.671 120.455 119.800 -0.026 0.000 2.387 623 Q HA -0.035 4.781 4.340 0.793 0.000 0.208 623 Q C 1.875 177.851 176.000 -0.041 0.000 0.935 623 Q CA 1.670 57.466 55.803 -0.012 0.000 0.891 623 Q CB -0.267 28.455 28.738 -0.026 0.000 1.007 623 Q HN 0.172 nan 8.270 nan 0.000 0.548 624 T N -2.042 112.423 114.554 -0.148 0.000 3.148 624 T HA 0.017 4.843 4.350 0.793 0.000 0.253 624 T C 1.210 175.758 174.700 -0.254 0.000 1.134 624 T CA 0.637 62.531 62.100 -0.343 0.000 1.051 624 T CB -0.405 68.039 68.868 -0.706 0.000 0.959 624 T HN 0.442 nan 8.240 nan 0.000 0.525 625 H N 1.216 120.157 119.070 -0.215 0.000 2.254 625 H HA -0.060 4.979 4.556 0.805 0.000 0.294 625 H C -0.112 175.069 175.328 -0.245 0.000 1.071 625 H CA 1.776 57.651 56.048 -0.289 0.000 1.228 625 H CB -0.308 29.191 29.762 -0.440 0.000 1.358 625 H HN 0.580 nan 8.280 nan 0.000 0.495 626 W N 0.737 122.089 121.300 0.087 0.000 2.351 626 W HA 0.269 5.417 4.660 0.814 0.000 0.421 626 W C 0.606 177.153 176.519 0.048 0.000 1.000 626 W CA 0.076 57.451 57.345 0.051 0.000 1.610 626 W CB 0.396 29.913 29.460 0.094 0.000 1.700 626 W HN 0.472 nan 8.180 nan 0.000 0.351 627 M N 1.156 120.915 119.600 0.264 0.000 1.433 627 M HA -0.062 4.894 4.480 0.793 0.000 0.241 627 M C -0.177 176.368 176.300 0.409 0.000 0.875 627 M CA 0.712 56.189 55.300 0.296 0.000 0.916 627 M CB -0.788 31.984 32.600 0.287 0.000 1.932 627 M HN 0.061 nan 8.290 nan 0.000 0.798 628 F N 0.916 120.860 119.950 -0.010 0.000 2.731 628 F HA 0.509 5.501 4.527 0.775 0.000 0.298 628 F C 0.485 176.240 175.800 -0.075 0.000 1.106 628 F CA 0.661 58.655 58.000 -0.010 0.000 1.329 628 F CB 0.064 39.061 39.000 -0.005 0.000 1.100 628 F HN 0.019 nan 8.300 nan 0.000 0.592 629 T N 1.324 115.878 114.554 0.000 0.000 2.891 629 T HA 0.044 4.870 4.350 0.793 0.000 0.315 629 T C 0.212 174.893 174.700 -0.032 0.000 1.054 629 T CA -0.491 61.499 62.100 -0.183 0.000 0.958 629 T CB -0.452 67.989 68.868 -0.712 0.000 1.008 629 T HN 0.106 nan 8.240 nan 0.000 0.521 630 N N 2.603 121.307 118.700 0.007 0.000 2.256 630 N HA -0.107 5.108 4.740 0.793 0.000 0.277 630 N C 1.072 176.630 175.510 0.081 0.000 1.362 630 N CA -0.551 52.524 53.050 0.042 0.000 0.861 630 N CB 0.423 38.923 38.487 0.021 0.000 1.136 630 N HN 0.316 nan 8.380 nan 0.000 0.492 631 R N 1.925 122.505 120.500 0.134 0.000 2.237 631 R HA -0.039 4.777 4.340 0.793 0.000 0.219 631 R C 1.464 177.838 176.300 0.122 0.000 1.080 631 R CA 0.998 57.214 56.100 0.193 0.000 0.995 631 R CB -0.429 29.973 30.300 0.170 0.000 0.875 631 R HN 0.484 nan 8.270 nan 0.000 0.462 632 T N -0.293 114.306 114.554 0.075 0.000 3.356 632 T HA -0.051 4.775 4.350 0.793 0.000 0.220 632 T C 1.368 176.094 174.700 0.042 0.000 0.963 632 T CA 1.363 63.492 62.100 0.048 0.000 1.540 632 T CB -0.415 68.469 68.868 0.026 0.000 1.320 632 T HN 0.397 nan 8.240 nan 0.000 0.448 633 T N 0.278 114.847 114.554 0.025 0.000 3.565 633 T HA 0.314 5.140 4.350 0.793 0.000 0.248 633 T C 1.564 176.275 174.700 0.019 0.000 1.033 633 T CA 0.473 62.583 62.100 0.017 0.000 0.952 633 T CB -1.141 67.728 68.868 0.001 0.000 1.072 633 T HN 0.645 nan 8.240 nan 0.000 0.609 634 G N 1.401 110.220 108.800 0.033 0.000 2.429 634 G HA2 -0.274 4.161 3.960 0.793 0.000 0.314 634 G HA3 -0.274 4.161 3.960 0.793 0.000 0.314 634 G C -0.000 174.897 174.900 -0.004 0.000 0.957 634 G CA 0.648 45.761 45.100 0.021 0.000 0.806 634 G HN 0.613 nan 8.290 nan 0.000 0.511 635 D N -1.349 119.052 120.400 0.002 0.000 2.478 635 D HA 0.538 5.654 4.640 0.793 0.000 0.274 635 D C 0.601 176.910 176.300 0.014 0.000 1.234 635 D CA -0.266 53.739 54.000 0.008 0.000 1.069 635 D CB 0.939 41.742 40.800 0.006 0.000 1.113 635 D HN 0.095 nan 8.370 nan 0.000 0.571 636 V N 0.463 120.420 119.914 0.071 0.000 2.340 636 V HA 0.237 4.832 4.120 0.793 0.000 0.277 636 V C -0.413 175.797 176.094 0.193 0.000 1.017 636 V CA -0.714 61.658 62.300 0.120 0.000 0.820 636 V CB 0.666 32.559 31.823 0.116 0.000 1.028 636 V HN 0.449 nan 8.190 nan 0.000 0.436 637 E N 4.248 124.496 120.200 0.080 0.000 2.129 637 E HA 0.685 5.511 4.350 0.793 0.000 0.268 637 E C -0.633 175.956 176.600 -0.018 0.000 0.900 637 E CA -0.793 55.622 56.400 0.025 0.000 0.755 637 E CB 2.313 31.997 29.700 -0.027 0.000 1.117 637 E HN 0.483 nan 8.360 nan 0.000 0.410 638 V N -0.012 119.900 119.914 -0.004 0.000 2.667 638 V HA 0.638 5.233 4.120 0.793 0.000 0.308 638 V C -2.550 173.459 176.094 -0.141 0.000 1.048 638 V CA -2.975 59.170 62.300 -0.258 0.000 0.928 638 V CB 1.411 33.068 31.823 -0.276 0.000 1.004 638 V HN 0.634 nan 8.190 nan 0.000 0.444 639 P HA 0.299 nan 4.420 nan 0.000 0.281 639 P C -0.316 176.949 177.300 -0.058 0.000 1.286 639 P CA -0.098 62.941 63.100 -0.102 0.000 0.772 639 P CB 0.791 32.432 31.700 -0.098 0.000 0.862 640 I N 2.389 122.919 120.570 -0.067 0.000 2.779 640 I HA 0.192 4.838 4.170 0.793 0.000 0.285 640 I C 1.033 177.138 176.117 -0.019 0.000 1.134 640 I CA 0.485 61.710 61.300 -0.125 0.000 1.398 640 I CB -0.008 37.878 38.000 -0.190 0.000 1.404 640 I HN 0.380 nan 8.210 nan 0.000 0.587 641 S N 4.893 120.596 115.700 0.005 0.000 2.550 641 S HA 0.598 5.544 4.470 0.793 0.000 0.270 641 S C -0.729 173.898 174.600 0.045 0.000 1.145 641 S CA -0.690 57.545 58.200 0.059 0.000 0.852 641 S CB 2.314 65.560 63.200 0.077 0.000 1.119 641 S HN 0.364 nan 8.310 nan 0.000 0.465 642 L N 2.400 123.669 121.223 0.076 0.000 2.305 642 L HA 0.674 5.489 4.340 0.793 0.000 0.284 642 L C -1.077 175.812 176.870 0.031 0.000 1.013 642 L CA -0.701 54.194 54.840 0.091 0.000 0.819 642 L CB 1.590 43.756 42.059 0.179 0.000 1.227 642 L HN 0.353 nan 8.230 nan 0.000 0.417 643 V N 4.179 124.040 119.914 -0.088 0.000 2.555 643 V HA 0.447 5.042 4.120 0.793 0.000 0.302 643 V C 0.145 176.164 176.094 -0.125 0.000 1.038 643 V CA -0.832 61.301 62.300 -0.278 0.000 0.887 643 V CB 2.323 33.735 31.823 -0.685 0.000 0.991 643 V HN 0.636 nan 8.190 nan 0.000 0.434 644 R N 2.608 122.981 120.500 -0.212 0.000 2.298 644 R HA 0.159 4.974 4.340 0.793 0.000 0.310 644 R C -0.010 176.236 176.300 -0.090 0.000 1.068 644 R CA -0.427 55.616 56.100 -0.095 0.000 0.957 644 R CB 0.841 31.051 30.300 -0.150 0.000 1.003 644 R HN 0.927 nan 8.270 nan 0.000 0.454 645 D N 2.132 122.521 120.400 -0.018 0.000 2.924 645 D HA -0.093 5.022 4.640 0.793 0.000 0.239 645 D C 0.081 176.365 176.300 -0.027 0.000 1.198 645 D CA 0.188 54.187 54.000 -0.001 0.000 0.958 645 D CB -0.099 40.714 40.800 0.022 0.000 1.169 645 D HN 0.506 nan 8.370 nan 0.000 0.438 646 D N -1.641 118.716 120.400 -0.071 0.000 2.848 646 D HA 0.110 5.225 4.640 0.793 0.000 0.303 646 D C 0.848 177.065 176.300 -0.139 0.000 1.665 646 D CA -0.222 53.728 54.000 -0.083 0.000 0.807 646 D CB -0.706 40.053 40.800 -0.068 0.000 1.288 646 D HN 0.246 nan 8.370 nan 0.000 0.441 647 G N 0.219 108.922 108.800 -0.162 0.000 2.333 647 G HA2 -0.107 4.328 3.960 0.793 0.000 0.296 647 G HA3 -0.107 4.328 3.960 0.793 0.000 0.296 647 G C -0.438 174.266 174.900 -0.326 0.000 1.059 647 G CA 0.385 45.352 45.100 -0.222 0.000 1.050 647 G HN 0.705 nan 8.290 nan 0.000 0.508 648 V N 0.437 120.105 119.914 -0.410 0.000 2.668 648 V HA 0.655 5.250 4.120 0.793 0.000 0.304 648 V C 0.314 175.996 176.094 -0.685 0.000 1.071 648 V CA -0.294 61.681 62.300 -0.542 0.000 0.894 648 V CB 2.321 33.809 31.823 -0.557 0.000 1.008 648 V HN 1.145 nan 8.190 nan 0.000 0.425 649 V N 4.101 123.653 119.914 -0.605 0.000 2.439 649 V HA 0.618 5.214 4.120 0.793 0.000 0.282 649 V C -1.087 174.841 176.094 -0.276 0.000 1.039 649 V CA -0.499 61.506 62.300 -0.492 0.000 0.913 649 V CB 1.182 32.703 31.823 -0.503 0.000 0.983 649 V HN 0.713 nan 8.190 nan 0.000 0.460 650 Y N 2.568 122.869 120.300 0.002 0.000 2.805 650 Y HA 0.479 5.503 4.550 0.791 0.000 0.339 650 Y C 0.893 176.853 175.900 0.101 0.000 1.012 650 Y CA -1.059 57.100 58.100 0.100 0.000 1.262 650 Y CB 0.965 39.495 38.460 0.117 0.000 1.100 650 Y HN 0.806 nan 8.280 nan 0.000 0.559 651 S N -0.051 115.819 115.700 0.284 0.000 2.506 651 S HA -0.004 4.941 4.470 0.793 0.000 0.291 651 S C 1.293 175.979 174.600 0.143 0.000 1.230 651 S CA 0.073 58.400 58.200 0.211 0.000 1.107 651 S CB 0.713 64.053 63.200 0.234 0.000 0.942 651 S HN 0.741 nan 8.310 nan 0.000 0.502 652 S N 3.014 118.778 115.700 0.106 0.000 2.453 652 S HA 0.136 5.081 4.470 0.793 0.000 0.231 652 S C 1.858 176.482 174.600 0.039 0.000 1.005 652 S CA 0.411 58.655 58.200 0.074 0.000 0.949 652 S CB -0.879 62.356 63.200 0.059 0.000 0.774 652 S HN 1.754 nan 8.310 nan 0.000 0.510 653 G N 0.362 109.181 108.800 0.031 0.000 2.212 653 G HA2 -0.242 4.194 3.960 0.793 0.000 0.266 653 G HA3 -0.242 4.194 3.960 0.793 0.000 0.266 653 G C 0.001 174.898 174.900 -0.004 0.000 0.978 653 G CA 0.534 45.639 45.100 0.008 0.000 0.632 653 G HN 0.489 nan 8.290 nan 0.000 0.537 654 L N 0.585 121.809 121.223 0.001 0.000 2.490 654 L HA 0.816 5.631 4.340 0.793 0.000 0.245 654 L C 0.837 177.702 176.870 -0.008 0.000 1.185 654 L CA 0.336 55.174 54.840 -0.003 0.000 0.813 654 L CB 1.264 43.327 42.059 0.007 0.000 1.233 654 L HN 0.165 nan 8.230 nan 0.000 0.489 655 T N 0.223 114.778 114.554 0.002 0.000 3.041 655 T HA 0.318 5.144 4.350 0.793 0.000 0.321 655 T C -1.303 173.435 174.700 0.063 0.000 1.184 655 T CA -0.349 61.756 62.100 0.008 0.000 1.050 655 T CB 0.964 69.819 68.868 -0.022 0.000 1.159 655 T HN 0.168 nan 8.240 nan 0.000 0.469 656 F N 2.605 122.514 119.950 -0.070 0.000 2.408 656 F HA 0.668 5.656 4.527 0.768 0.000 0.344 656 F C 0.226 175.975 175.800 -0.086 0.000 1.112 656 F CA -0.201 57.766 58.000 -0.055 0.000 1.096 656 F CB 0.983 40.029 39.000 0.077 0.000 1.129 656 F HN 0.471 nan 8.300 nan 0.000 0.486 657 S N 4.365 119.635 115.700 -0.718 0.000 2.621 657 S HA 0.567 5.513 4.470 0.793 0.000 0.302 657 S C -1.680 172.476 174.600 -0.739 0.000 1.093 657 S CA -0.409 57.501 58.200 -0.484 0.000 1.017 657 S CB 1.248 64.270 63.200 -0.296 0.000 1.077 657 S HN 0.490 nan 8.310 nan 0.000 0.517 658 Y N 1.163 121.321 120.300 -0.237 0.000 2.326 658 Y HA 0.325 4.880 4.550 0.008 0.000 0.329 658 Y C 0.177 176.012 175.900 -0.109 0.000 0.973 658 Y CA -0.769 57.237 58.100 -0.156 0.000 1.162 658 Y CB 1.111 39.543 38.460 -0.047 0.000 1.147 658 Y HN 0.426 nan 8.280 nan 0.000 0.456 659 K N 2.430 122.852 120.400 0.038 0.000 2.382 659 K HA 0.225 5.020 4.320 0.793 0.000 0.286 659 K C -0.126 176.499 176.600 0.042 0.000 1.062 659 K CA 0.071 56.367 56.287 0.016 0.000 1.000 659 K CB 0.571 33.068 32.500 -0.004 0.000 0.954 659 K HN 0.407 nan 8.250 nan 0.000 0.470 660 S N 3.380 119.096 115.700 0.027 0.000 2.473 660 S HA 0.355 5.301 4.470 0.793 0.000 0.307 660 S C -0.056 174.549 174.600 0.007 0.000 1.094 660 S CA -0.751 57.458 58.200 0.015 0.000 1.070 660 S CB 0.602 63.805 63.200 0.005 0.000 1.019 660 S HN 0.532 nan 8.310 nan 0.000 0.480 661 L N 3.679 124.905 121.223 0.005 0.000 3.084 661 L HA 0.403 5.218 4.340 0.793 0.000 0.238 661 L C 0.145 177.016 176.870 0.003 0.000 1.327 661 L CA -0.046 54.796 54.840 0.004 0.000 1.094 661 L CB 0.112 42.173 42.059 0.005 0.000 1.477 661 L HN 0.552 nan 8.230 nan 0.000 0.514 662 E N 0.023 120.225 120.200 0.003 0.000 2.803 662 E HA 0.563 5.389 4.350 0.793 0.000 0.250 662 E C 0.039 176.646 176.600 0.011 0.000 1.102 662 E CA -0.534 55.869 56.400 0.004 0.000 1.017 662 E CB 0.689 30.390 29.700 0.000 0.000 1.346 662 E HN 0.033 nan 8.360 nan 0.000 0.532 663 R N 0.000 120.509 120.500 0.014 0.000 2.786 663 R HA 0.000 4.816 4.340 0.793 0.000 0.208 663 R CA 0.000 56.114 56.100 0.023 0.000 0.921 663 R CB 0.000 30.320 30.300 0.034 0.000 0.687 663 R HN 0.000 nan 8.270 nan 0.000 0.535