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 3alz_1_A DATA FIRST_RESID 188 DATA SEQUENCE cSGPTTIRGQ FSNMSLSLLD LYLGRGYNVS SIVTMTSQGM YGGTYLVEKP DATA SEQUENCE NLSSKRXXLS QLSMYRVFEV GVIRNPGLGA PVFHMTNYLE QPVSNDLSNc DATA SEQUENCE MVALGELKLA ALcHGEDSIT IPYQGSGKGV SFQLVKLGVW KSPTDMQSWV DATA SEQUENCE PLSTDDPVID RLYLSSHRGV IADNQAKWAV PTTRTDDKLR METcFQQAcK DATA SEQUENCE GKIQALcENP EWAPLKDNRI PSYGVLSVDL SLTVELKIKI ASGFGPLITH DATA SEQUENCE GSGMDLYKSN HNNVYWLTIP PMKNLALGVI NTLEWIPRFK VSPYLFTVPI DATA SEQUENCE KEAGGDcHAP TYLPAEVDGD VKLSSNLVIL PGQDLQYVLA TYDTSRVEHA DATA SEQUENCE VVYYVYSPSR SFSYFYPFRL PIKGVPIELQ VEcFTWDQKL WcRHFCVLAD DATA SEQUENCE SESGGHITHS GMVGMGVSc 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 188 c HA 0.000 nan 4.570 nan 0.000 0.325 188 c C 0.000 174.075 174.090 -0.025 0.000 1.270 188 c CA 0.000 56.313 56.329 -0.027 0.000 1.963 188 c CB 0.000 42.483 42.510 -0.046 0.000 2.134 189 S N -0.533 115.157 115.700 -0.017 0.000 1.616 189 S HA -0.086 4.384 4.470 0.000 0.000 0.237 189 S C 0.832 175.421 174.600 -0.019 0.000 0.811 189 S CA 2.842 61.034 58.200 -0.015 0.000 1.381 189 S CB -2.034 61.157 63.200 -0.015 0.000 1.728 189 S HN 2.231 nan 8.310 nan 0.000 0.522 190 G N 1.172 109.955 108.800 -0.029 0.000 3.257 190 G HA2 0.697 4.657 3.960 0.000 0.000 0.205 190 G HA3 0.697 4.657 3.960 0.000 0.000 0.205 190 G C -2.914 171.959 174.900 -0.045 0.000 1.234 190 G CA -0.313 44.768 45.100 -0.033 0.000 0.918 190 G HN 0.517 nan 8.290 nan 0.000 0.602 191 P HA 0.294 nan 4.420 nan 0.000 0.267 191 P C -0.506 176.742 177.300 -0.087 0.000 1.201 191 P CA 0.275 63.337 63.100 -0.064 0.000 0.775 191 P CB 0.823 32.487 31.700 -0.061 0.000 0.854 192 T N 0.138 114.625 114.554 -0.112 0.000 2.841 192 T HA 0.487 4.837 4.350 0.000 0.000 0.285 192 T C -0.960 173.629 174.700 -0.185 0.000 0.991 192 T CA -0.527 61.480 62.100 -0.156 0.000 0.966 192 T CB 0.502 69.262 68.868 -0.181 0.000 0.962 192 T HN 0.396 nan 8.240 nan 0.000 0.438 193 T N 4.834 119.270 114.554 -0.196 0.000 2.797 193 T HA 0.673 5.023 4.350 0.000 0.000 0.279 193 T C -0.719 173.818 174.700 -0.271 0.000 0.991 193 T CA -0.662 61.318 62.100 -0.201 0.000 0.979 193 T CB 0.233 69.013 68.868 -0.146 0.000 0.943 193 T HN 0.472 nan 8.240 nan 0.000 0.444 194 I N 5.285 125.684 120.570 -0.285 0.000 2.330 194 I HA 0.503 4.673 4.170 0.000 0.000 0.289 194 I C 0.570 176.529 176.117 -0.264 0.000 1.001 194 I CA -0.568 60.499 61.300 -0.388 0.000 1.193 194 I CB 1.214 38.914 38.000 -0.500 0.000 1.345 194 I HN 0.399 nan 8.210 nan 0.000 0.461 195 R N 3.719 124.016 120.500 -0.337 0.000 2.540 195 R HA 0.769 5.109 4.340 0.000 0.000 0.287 195 R C -0.049 175.956 176.300 -0.492 0.000 0.980 195 R CA -0.717 55.220 56.100 -0.271 0.000 0.966 195 R CB 1.897 32.076 30.300 -0.201 0.000 1.106 195 R HN 0.814 nan 8.270 nan 0.000 0.480 196 G N 1.023 109.613 108.800 -0.349 0.000 2.513 196 G HA2 0.345 4.305 3.960 0.000 0.000 0.317 196 G HA3 0.345 4.305 3.960 0.000 0.000 0.317 196 G C -1.226 173.571 174.900 -0.173 0.000 1.277 196 G CA -0.333 44.522 45.100 -0.409 0.000 0.955 196 G HN 0.400 nan 8.290 nan 0.000 0.484 197 Q N 1.998 121.679 119.800 -0.198 0.000 2.333 197 Q HA 0.538 4.878 4.340 0.000 0.000 0.267 197 Q C -1.201 174.918 176.000 0.197 0.000 1.012 197 Q CA -0.663 55.104 55.803 -0.061 0.000 0.824 197 Q CB 1.540 30.229 28.738 -0.082 0.000 1.290 197 Q HN 0.509 nan 8.270 nan 0.000 0.449 198 F N 0.953 120.844 119.950 -0.098 0.000 2.432 198 F HA 0.572 5.099 4.527 0.000 0.000 0.329 198 F C 0.506 176.363 175.800 0.096 0.000 1.076 198 F CA -0.826 57.155 58.000 -0.032 0.000 1.018 198 F CB 2.245 41.197 39.000 -0.079 0.000 1.201 198 F HN 0.485 nan 8.300 nan 0.000 0.489 199 S N 1.070 116.938 115.700 0.281 0.000 2.547 199 S HA 0.352 4.822 4.470 0.000 0.000 0.270 199 S C -0.633 174.001 174.600 0.058 0.000 1.150 199 S CA -0.713 57.595 58.200 0.181 0.000 0.850 199 S CB 1.591 64.917 63.200 0.211 0.000 1.118 199 S HN 0.642 nan 8.310 nan 0.000 0.461 200 N N 1.525 120.229 118.700 0.006 0.000 2.297 200 N HA 0.270 5.010 4.740 0.000 0.000 0.208 200 N C -0.179 175.278 175.510 -0.089 0.000 1.176 200 N CA 0.154 53.169 53.050 -0.057 0.000 0.882 200 N CB -0.043 38.423 38.487 -0.035 0.000 1.134 200 N HN 0.646 nan 8.380 nan 0.000 0.489 201 M N 1.331 120.891 119.600 -0.067 0.000 2.323 201 M HA -0.078 4.402 4.480 0.000 0.000 0.386 201 M C 0.364 176.598 176.300 -0.110 0.000 1.525 201 M CA 0.907 56.160 55.300 -0.078 0.000 0.914 201 M CB 0.015 32.575 32.600 -0.066 0.000 2.042 201 M HN -0.026 nan 8.290 nan 0.000 0.483 202 S N 3.877 119.522 115.700 -0.092 0.000 2.547 202 S HA 0.649 5.119 4.470 0.000 0.000 0.270 202 S C -0.795 173.782 174.600 -0.040 0.000 1.150 202 S CA -0.952 57.196 58.200 -0.087 0.000 0.850 202 S CB 1.258 64.368 63.200 -0.150 0.000 1.118 202 S HN 0.748 nan 8.310 nan 0.000 0.461 203 L N 2.485 123.723 121.223 0.025 0.000 3.291 203 L HA 0.412 4.752 4.340 0.000 0.000 0.307 203 L C 0.091 177.048 176.870 0.145 0.000 1.303 203 L CA -0.244 54.638 54.840 0.069 0.000 0.949 203 L CB 0.844 42.946 42.059 0.073 0.000 1.375 203 L HN 0.588 nan 8.230 nan 0.000 0.596 204 S N -0.236 115.506 115.700 0.069 0.000 2.482 204 S HA 0.374 4.844 4.470 0.000 0.000 0.303 204 S C 0.521 175.098 174.600 -0.038 0.000 1.091 204 S CA -0.573 57.686 58.200 0.099 0.000 1.057 204 S CB 2.126 65.375 63.200 0.082 0.000 1.031 204 S HN 0.266 nan 8.310 nan 0.000 0.485 205 L N 5.502 126.686 121.223 -0.065 0.000 2.027 205 L HA 0.129 4.469 4.340 0.000 0.000 0.206 205 L C 2.055 178.769 176.870 -0.259 0.000 1.074 205 L CA 1.876 56.556 54.840 -0.266 0.000 0.745 205 L CB -1.086 40.769 42.059 -0.341 0.000 0.898 205 L HN 0.830 nan 8.230 nan 0.000 0.433 206 L N -0.118 121.059 121.223 -0.076 0.000 2.043 206 L HA -0.266 4.074 4.340 0.000 0.000 0.212 206 L C 1.881 178.673 176.870 -0.130 0.000 1.075 206 L CA 2.088 56.802 54.840 -0.211 0.000 0.752 206 L CB -0.985 40.809 42.059 -0.443 0.000 0.891 206 L HN 0.335 nan 8.230 nan 0.000 0.432 207 D N -1.154 119.172 120.400 -0.124 0.000 2.264 207 D HA -0.135 4.505 4.640 0.000 0.000 0.208 207 D C 1.950 178.164 176.300 -0.142 0.000 0.966 207 D CA 1.117 55.029 54.000 -0.146 0.000 0.864 207 D CB -0.016 40.671 40.800 -0.188 0.000 0.933 207 D HN 0.360 nan 8.370 nan 0.000 0.499 208 L N -0.873 120.241 121.223 -0.181 0.000 2.071 208 L HA -0.006 4.334 4.340 0.000 0.000 0.201 208 L C 1.823 178.588 176.870 -0.175 0.000 1.076 208 L CA 1.351 56.065 54.840 -0.211 0.000 0.755 208 L CB -1.012 40.861 42.059 -0.311 0.000 0.915 208 L HN 0.058 nan 8.230 nan 0.000 0.445 209 Y N -0.062 120.124 120.300 -0.190 0.000 1.977 209 Y HA -0.400 4.150 4.550 0.000 0.000 0.264 209 Y C 2.549 178.379 175.900 -0.117 0.000 1.167 209 Y CA 1.915 59.872 58.100 -0.238 0.000 1.102 209 Y CB -0.626 37.765 38.460 -0.114 0.000 0.948 209 Y HN 0.157 nan 8.280 nan 0.000 0.489 210 L N -0.502 120.793 121.223 0.120 0.000 1.997 210 L HA -0.347 3.993 4.340 0.000 0.000 0.227 210 L C 2.682 179.575 176.870 0.039 0.000 1.087 210 L CA 1.658 56.535 54.840 0.063 0.000 0.797 210 L CB -1.434 40.619 42.059 -0.010 0.000 0.902 210 L HN 0.468 nan 8.230 nan 0.000 0.441 211 G N -0.556 108.233 108.800 -0.019 0.000 2.549 211 G HA2 -0.245 3.715 3.960 0.000 0.000 0.222 211 G HA3 -0.245 3.715 3.960 0.000 0.000 0.222 211 G C 1.451 176.364 174.900 0.022 0.000 1.100 211 G CA 0.553 45.639 45.100 -0.022 0.000 0.739 211 G HN 0.279 nan 8.290 nan 0.000 0.577 212 R N -0.140 120.390 120.500 0.050 0.000 2.362 212 R HA 0.211 4.551 4.340 0.000 0.000 0.227 212 R C 1.390 177.873 176.300 0.305 0.000 0.905 212 R CA 0.007 56.185 56.100 0.131 0.000 1.067 212 R CB -0.681 29.628 30.300 0.015 0.000 1.078 212 R HN 0.401 nan 8.270 nan 0.000 0.516 213 G N 1.917 110.864 108.800 0.246 0.000 2.324 213 G HA2 -0.296 3.664 3.960 0.000 0.000 0.292 213 G HA3 -0.296 3.664 3.960 0.000 0.000 0.292 213 G C -0.722 174.378 174.900 0.333 0.000 1.079 213 G CA -0.028 45.211 45.100 0.232 0.000 1.026 213 G HN 0.173 nan 8.290 nan 0.000 0.506 214 Y N -0.559 119.777 120.300 0.059 0.000 2.403 214 Y HA 0.482 5.033 4.550 0.000 0.000 0.323 214 Y C 0.934 176.840 175.900 0.009 0.000 1.226 214 Y CA -2.065 56.051 58.100 0.028 0.000 1.235 214 Y CB 0.949 39.412 38.460 0.005 0.000 1.248 214 Y HN 0.188 nan 8.280 nan 0.000 0.489 215 N N 1.106 119.859 118.700 0.087 0.000 2.605 215 N HA 0.157 4.897 4.740 0.000 0.000 0.282 215 N C -1.487 174.065 175.510 0.069 0.000 1.206 215 N CA 0.178 53.264 53.050 0.060 0.000 1.074 215 N CB -0.276 38.222 38.487 0.018 0.000 1.434 215 N HN 0.256 nan 8.380 nan 0.000 0.506 216 V N 1.134 121.101 119.914 0.089 0.000 2.347 216 V HA 0.530 4.650 4.120 0.000 0.000 0.280 216 V C 0.295 176.449 176.094 0.100 0.000 1.021 216 V CA -0.440 61.916 62.300 0.093 0.000 0.847 216 V CB 1.177 33.046 31.823 0.076 0.000 0.990 216 V HN 0.403 nan 8.190 nan 0.000 0.444 217 S N 2.167 117.930 115.700 0.105 0.000 2.638 217 S HA 0.642 5.113 4.470 0.000 0.000 0.274 217 S C 0.115 174.770 174.600 0.091 0.000 1.157 217 S CA -0.042 58.216 58.200 0.097 0.000 0.826 217 S CB 2.002 65.261 63.200 0.099 0.000 1.139 217 S HN 0.952 nan 8.310 nan 0.000 0.474 218 S N 0.332 116.077 115.700 0.074 0.000 3.695 218 S HA -0.130 4.340 4.470 0.000 0.000 0.310 218 S C -0.015 174.622 174.600 0.061 0.000 1.166 218 S CA 0.475 58.709 58.200 0.056 0.000 0.882 218 S CB -1.838 61.387 63.200 0.042 0.000 0.949 218 S HN 0.568 nan 8.310 nan 0.000 0.540 219 I N 1.159 121.758 120.570 0.049 0.000 2.634 219 I HA 0.346 4.516 4.170 0.000 0.000 0.284 219 I C 0.468 176.560 176.117 -0.042 0.000 1.124 219 I CA -0.113 61.189 61.300 0.003 0.000 1.417 219 I CB 0.852 38.744 38.000 -0.181 0.000 1.396 219 I HN 0.027 nan 8.210 nan 0.000 0.571 220 V N 4.942 124.848 119.914 -0.014 0.000 2.624 220 V HA 0.342 4.462 4.120 0.000 0.000 0.294 220 V C 0.018 176.138 176.094 0.042 0.000 1.077 220 V CA -0.403 61.901 62.300 0.007 0.000 0.905 220 V CB 1.908 33.764 31.823 0.055 0.000 1.025 220 V HN 1.020 nan 8.190 nan 0.000 0.440 221 T N 2.172 116.735 114.554 0.016 0.000 2.604 221 T HA 0.996 5.346 4.350 0.000 0.000 0.267 221 T C -0.583 174.219 174.700 0.170 0.000 0.923 221 T CA -0.681 61.483 62.100 0.107 0.000 1.077 221 T CB 2.432 71.338 68.868 0.063 0.000 1.392 221 T HN 1.209 nan 8.240 nan 0.000 0.531 222 M N -0.907 118.837 119.600 0.240 0.000 3.070 222 M HA 0.456 4.936 4.480 0.000 0.000 0.244 222 M C -0.975 175.473 176.300 0.247 0.000 0.841 222 M CA -0.972 54.481 55.300 0.255 0.000 0.809 222 M CB 0.857 33.581 32.600 0.207 0.000 1.604 222 M HN 0.940 nan 8.290 nan 0.000 0.582 223 T N -1.084 113.611 114.554 0.236 0.000 2.949 223 T HA 0.906 5.256 4.350 0.000 0.000 0.287 223 T C -0.420 174.344 174.700 0.106 0.000 1.034 223 T CA -0.125 62.047 62.100 0.120 0.000 1.018 223 T CB 1.923 70.820 68.868 0.049 0.000 1.135 223 T HN 1.476 nan 8.240 nan 0.000 0.532 224 S N 0.441 116.155 115.700 0.023 0.000 2.596 224 S HA 0.308 4.778 4.470 0.000 0.000 0.305 224 S C -0.050 174.551 174.600 0.002 0.000 1.086 224 S CA -0.150 58.077 58.200 0.045 0.000 0.909 224 S CB 0.662 63.891 63.200 0.049 0.000 1.106 224 S HN 0.944 nan 8.310 nan 0.000 0.450 225 Q N 2.193 122.014 119.800 0.035 0.000 2.451 225 Q HA -0.250 4.090 4.340 0.000 0.000 0.176 225 Q C 0.998 177.003 176.000 0.008 0.000 2.730 225 Q CA 2.695 58.514 55.803 0.027 0.000 0.574 225 Q CB -1.807 26.939 28.738 0.014 0.000 0.548 225 Q HN 1.944 nan 8.270 nan 0.000 0.607 226 G N -0.103 108.670 108.800 -0.046 0.000 4.362 226 G HA2 0.087 4.048 3.960 0.000 0.000 0.220 226 G HA3 0.087 4.048 3.960 0.000 0.000 0.220 226 G C 0.181 174.996 174.900 -0.141 0.000 0.795 226 G CA 0.286 45.344 45.100 -0.070 0.000 0.920 226 G HN 0.294 nan 8.290 nan 0.000 0.715 227 M N -0.241 119.269 119.600 -0.150 0.000 2.762 227 M HA 0.928 5.408 4.480 0.000 0.000 0.306 227 M C -0.495 175.691 176.300 -0.189 0.000 1.223 227 M CA -1.419 53.758 55.300 -0.205 0.000 0.896 227 M CB 1.788 34.253 32.600 -0.225 0.000 1.684 227 M HN 0.404 nan 8.290 nan 0.000 0.491 228 Y N -1.285 118.832 120.300 -0.306 0.000 2.562 228 Y HA 0.959 5.509 4.550 0.000 0.000 0.345 228 Y C -1.042 174.802 175.900 -0.092 0.000 1.045 228 Y CA -0.794 57.167 58.100 -0.232 0.000 1.028 228 Y CB 1.571 39.779 38.460 -0.420 0.000 1.297 228 Y HN 1.039 nan 8.280 nan 0.000 0.463 229 G N -0.154 108.664 108.800 0.030 0.000 2.704 229 G HA2 0.693 4.653 3.960 0.000 0.000 0.293 229 G HA3 0.693 4.653 3.960 0.000 0.000 0.293 229 G C -1.188 173.838 174.900 0.209 0.000 1.421 229 G CA -0.496 44.611 45.100 0.013 0.000 0.870 229 G HN 1.457 nan 8.290 nan 0.000 0.492 230 G N -1.807 107.126 108.800 0.222 0.000 2.561 230 G HA2 0.801 4.761 3.960 0.000 0.000 0.310 230 G HA3 0.801 4.761 3.960 0.000 0.000 0.310 230 G C -1.284 173.756 174.900 0.234 0.000 1.292 230 G CA 0.501 45.747 45.100 0.244 0.000 0.811 230 G HN 1.421 nan 8.290 nan 0.000 0.482 231 T N -1.201 113.472 114.554 0.200 0.000 2.893 231 T HA 0.692 5.043 4.350 0.000 0.000 0.337 231 T C -1.794 172.916 174.700 0.018 0.000 1.587 231 T CA -0.121 61.932 62.100 -0.079 0.000 1.066 231 T CB 1.159 69.960 68.868 -0.111 0.000 1.414 231 T HN 1.788 nan 8.240 nan 0.000 0.488 232 Y N 0.529 120.741 120.300 -0.147 0.000 2.925 232 Y HA 0.759 5.310 4.550 0.000 0.000 0.349 232 Y C -2.327 173.517 175.900 -0.093 0.000 1.342 232 Y CA -1.565 56.481 58.100 -0.090 0.000 1.093 232 Y CB 0.681 39.119 38.460 -0.036 0.000 1.571 232 Y HN 0.627 nan 8.280 nan 0.000 0.438 233 L N 2.506 123.808 121.223 0.131 0.000 2.362 233 L HA 0.890 5.230 4.340 0.000 0.000 0.271 233 L C -0.728 176.212 176.870 0.117 0.000 1.002 233 L CA -1.301 53.574 54.840 0.058 0.000 0.818 233 L CB 2.219 44.294 42.059 0.026 0.000 1.298 233 L HN 0.731 nan 8.230 nan 0.000 0.420 234 V N -0.862 119.086 119.914 0.057 0.000 3.040 234 V HA 0.564 4.685 4.120 0.000 0.000 0.312 234 V C -0.806 175.312 176.094 0.041 0.000 1.115 234 V CA -0.877 61.412 62.300 -0.019 0.000 0.998 234 V CB 2.061 33.687 31.823 -0.329 0.000 1.042 234 V HN 0.727 nan 8.190 nan 0.000 0.433 235 E N 1.934 122.153 120.200 0.031 0.000 1.963 235 E HA 0.372 4.722 4.350 0.000 0.000 0.274 235 E C -0.468 176.183 176.600 0.085 0.000 1.061 235 E CA 0.041 56.466 56.400 0.041 0.000 0.847 235 E CB 0.580 30.262 29.700 -0.029 0.000 1.083 235 E HN 0.666 nan 8.360 nan 0.000 0.402 236 K N 5.690 126.190 120.400 0.166 0.000 2.626 236 K HA 0.248 4.568 4.320 0.000 0.000 0.223 236 K C -2.146 174.563 176.600 0.182 0.000 0.992 236 K CA -2.049 54.341 56.287 0.173 0.000 1.024 236 K CB 1.151 33.672 32.500 0.034 0.000 1.225 236 K HN 0.277 nan 8.250 nan 0.000 0.498 237 P HA -0.202 nan 4.420 nan 0.000 0.217 237 P C -0.093 177.280 177.300 0.123 0.000 1.151 237 P CA 0.960 64.125 63.100 0.109 0.000 0.849 237 P CB 0.020 31.765 31.700 0.075 0.000 0.787 238 N N -0.195 118.571 118.700 0.110 0.000 2.276 238 N HA -0.011 4.729 4.740 0.000 0.000 0.279 238 N C 0.524 176.109 175.510 0.125 0.000 1.379 238 N CA 0.635 53.738 53.050 0.088 0.000 0.886 238 N CB -0.237 38.277 38.487 0.046 0.000 1.199 238 N HN -0.076 nan 8.380 nan 0.000 0.493 239 L N 1.945 123.236 121.223 0.113 0.000 4.630 239 L HA 0.018 4.358 4.340 0.000 0.000 0.570 239 L C -0.039 176.881 176.870 0.083 0.000 0.652 239 L CA 0.559 55.468 54.840 0.116 0.000 2.305 239 L CB -0.867 41.299 42.059 0.178 0.000 1.688 239 L HN 0.500 nan 8.230 nan 0.000 0.484 240 S N -1.802 113.942 115.700 0.073 0.000 1.766 240 S HA 0.145 4.615 4.470 0.000 0.000 0.211 240 S C 0.077 174.708 174.600 0.052 0.000 0.790 240 S CA 0.193 58.425 58.200 0.055 0.000 1.562 240 S CB 0.390 63.620 63.200 0.051 0.000 1.003 240 S HN 0.310 nan 8.310 nan 0.000 0.425 241 S N 1.992 117.730 115.700 0.063 0.000 3.580 241 S HA -0.169 4.301 4.470 0.000 0.000 0.472 241 S C -0.590 174.036 174.600 0.044 0.000 0.730 241 S CA 1.271 59.506 58.200 0.059 0.000 1.324 241 S CB -0.750 62.484 63.200 0.057 0.000 1.439 241 S HN 0.832 nan 8.310 nan 0.000 0.676 242 K N 2.912 123.335 120.400 0.037 0.000 2.565 242 K HA 0.660 4.980 4.320 0.000 0.000 0.249 242 K C 0.063 176.669 176.600 0.009 0.000 0.958 242 K CA -1.069 55.231 56.287 0.022 0.000 0.806 242 K CB 1.474 33.984 32.500 0.018 0.000 1.194 242 K HN 0.494 nan 8.250 nan 0.000 0.434 247 S N 3.300 118.994 115.700 -0.009 0.000 3.772 247 S HA -0.026 4.444 4.470 0.000 0.000 0.191 247 S C 0.612 175.209 174.600 -0.005 0.000 1.060 247 S CA -0.241 57.956 58.200 -0.005 0.000 1.051 247 S CB -0.705 62.492 63.200 -0.004 0.000 1.578 247 S HN 0.309 nan 8.310 nan 0.000 0.481 248 Q N 3.459 123.255 119.800 -0.007 0.000 2.859 248 Q HA -0.111 4.229 4.340 0.000 0.000 0.364 248 Q C 0.005 176.004 176.000 -0.002 0.000 1.067 248 Q CA 0.239 56.035 55.803 -0.011 0.000 1.162 248 Q CB 0.279 29.008 28.738 -0.015 0.000 1.023 248 Q HN 0.461 nan 8.270 nan 0.000 0.415 249 L N 2.499 123.719 121.223 -0.006 0.000 2.653 249 L HA 0.134 4.474 4.340 0.000 0.000 0.231 249 L C 0.905 177.785 176.870 0.017 0.000 1.153 249 L CA 0.115 54.957 54.840 0.005 0.000 0.933 249 L CB -1.733 40.320 42.059 -0.010 0.000 1.175 249 L HN 0.779 nan 8.230 nan 0.000 0.473 250 S N 0.751 116.445 115.700 -0.009 0.000 3.755 250 S HA -0.243 4.227 4.470 0.000 0.000 0.418 250 S C 0.352 174.918 174.600 -0.056 0.000 2.229 250 S CA 1.550 59.710 58.200 -0.066 0.000 2.908 250 S CB -0.197 62.927 63.200 -0.128 0.000 1.393 250 S HN 0.560 nan 8.310 nan 0.000 0.956 251 M N -0.530 118.959 119.600 -0.186 0.000 2.405 251 M HA 0.375 4.855 4.480 0.000 0.000 0.262 251 M C -2.450 173.717 176.300 -0.221 0.000 0.966 251 M CA -0.295 54.965 55.300 -0.067 0.000 0.840 251 M CB 0.582 33.153 32.600 -0.049 0.000 2.036 251 M HN 0.590 nan 8.290 nan 0.000 0.520 252 Y N 1.624 121.910 120.300 -0.024 0.000 2.587 252 Y HA 0.737 5.287 4.550 0.000 0.000 0.337 252 Y C -0.261 175.585 175.900 -0.089 0.000 1.065 252 Y CA -0.988 57.093 58.100 -0.032 0.000 1.126 252 Y CB 1.701 40.162 38.460 0.001 0.000 1.279 252 Y HN 0.646 nan 8.280 nan 0.000 0.489 253 R N 1.212 121.730 120.500 0.030 0.000 2.343 253 R HA 0.682 5.022 4.340 0.000 0.000 0.320 253 R C -2.077 174.008 176.300 -0.359 0.000 0.956 253 R CA -0.484 55.483 56.100 -0.221 0.000 0.836 253 R CB 0.984 31.113 30.300 -0.285 0.000 1.151 253 R HN 0.567 nan 8.270 nan 0.000 0.450 254 V N 5.579 125.141 119.914 -0.587 0.000 2.483 254 V HA 0.460 4.580 4.120 0.000 0.000 0.295 254 V C -0.683 174.949 176.094 -0.770 0.000 1.035 254 V CA -0.532 61.440 62.300 -0.547 0.000 0.896 254 V CB 1.445 32.964 31.823 -0.507 0.000 0.986 254 V HN 0.624 nan 8.190 nan 0.000 0.447 255 F N 2.780 122.655 119.950 -0.125 0.000 2.403 255 F HA 0.509 5.036 4.527 0.000 0.000 0.355 255 F C 0.290 176.121 175.800 0.050 0.000 1.119 255 F CA -0.297 57.665 58.000 -0.063 0.000 1.007 255 F CB 1.346 40.313 39.000 -0.055 0.000 1.194 255 F HN 0.500 nan 8.300 nan 0.000 0.443 256 E N 3.280 123.626 120.200 0.244 0.000 2.210 256 E HA 0.665 5.015 4.350 0.000 0.000 0.266 256 E C -1.828 174.818 176.600 0.078 0.000 0.883 256 E CA -0.812 55.736 56.400 0.246 0.000 0.761 256 E CB 2.548 32.481 29.700 0.389 0.000 1.156 256 E HN 0.474 nan 8.360 nan 0.000 0.412 257 V N 3.460 123.311 119.914 -0.105 0.000 2.808 257 V HA 0.926 5.046 4.120 0.000 0.000 0.308 257 V C -0.611 175.113 176.094 -0.616 0.000 1.099 257 V CA 0.390 62.447 62.300 -0.405 0.000 0.920 257 V CB 1.489 33.149 31.823 -0.272 0.000 1.014 257 V HN 0.821 nan 8.190 nan 0.000 0.425 258 G N 4.111 112.248 108.800 -1.105 0.000 2.753 258 G HA2 0.683 4.643 3.960 0.000 0.000 0.303 258 G HA3 0.683 4.643 3.960 0.000 0.000 0.303 258 G C -1.618 172.887 174.900 -0.659 0.000 1.242 258 G CA -0.020 44.585 45.100 -0.825 0.000 0.810 258 G HN 1.140 nan 8.290 nan 0.000 0.515 259 V N 0.011 119.778 119.914 -0.245 0.000 2.914 259 V HA 0.520 4.640 4.120 0.000 0.000 0.314 259 V C -0.863 175.237 176.094 0.010 0.000 1.084 259 V CA -0.625 61.607 62.300 -0.113 0.000 0.963 259 V CB 1.990 33.755 31.823 -0.095 0.000 1.025 259 V HN 0.566 nan 8.190 nan 0.000 0.432 260 I N 3.542 124.029 120.570 -0.139 0.000 2.291 260 I HA 0.390 4.560 4.170 0.000 0.000 0.292 260 I C 0.593 176.733 176.117 0.038 0.000 1.064 260 I CA 0.394 61.560 61.300 -0.223 0.000 1.269 260 I CB 0.201 37.894 38.000 -0.511 0.000 1.418 260 I HN 0.439 nan 8.210 nan 0.000 0.485 261 R N 3.655 124.220 120.500 0.108 0.000 2.643 261 R HA 0.423 4.763 4.340 0.000 0.000 0.272 261 R C -0.162 176.292 176.300 0.257 0.000 0.995 261 R CA -0.969 55.244 56.100 0.189 0.000 1.032 261 R CB 1.109 31.514 30.300 0.174 0.000 1.126 261 R HN 0.393 nan 8.270 nan 0.000 0.505 262 N N 1.697 120.588 118.700 0.317 0.000 2.898 262 N HA 0.246 4.986 4.740 0.000 0.000 0.245 262 N C -2.204 173.431 175.510 0.210 0.000 1.185 262 N CA -1.805 51.498 53.050 0.422 0.000 0.879 262 N CB 1.023 39.762 38.487 0.420 0.000 1.157 262 N HN 0.280 nan 8.380 nan 0.000 0.503 263 P HA 0.238 nan 4.420 nan 0.000 0.247 263 P C 0.181 177.531 177.300 0.084 0.000 1.225 263 P CA 0.208 63.358 63.100 0.084 0.000 0.768 263 P CB -0.000 31.726 31.700 0.043 0.000 1.020 264 G N -0.134 108.741 108.800 0.125 0.000 2.248 264 G HA2 -0.214 3.746 3.960 0.000 0.000 0.263 264 G HA3 -0.214 3.746 3.960 0.000 0.000 0.263 264 G C 0.055 175.015 174.900 0.099 0.000 1.082 264 G CA -0.495 44.667 45.100 0.104 0.000 0.863 264 G HN 0.267 nan 8.290 nan 0.000 0.495 265 L N 0.259 121.556 121.223 0.123 0.000 3.110 265 L HA 0.517 4.857 4.340 0.000 0.000 0.266 265 L C 1.847 178.791 176.870 0.123 0.000 1.257 265 L CA 0.271 55.165 54.840 0.089 0.000 1.038 265 L CB 0.384 42.469 42.059 0.044 0.000 1.395 265 L HN 1.168 nan 8.230 nan 0.000 0.566 266 G N 0.522 109.440 108.800 0.198 0.000 2.416 266 G HA2 -0.051 3.909 3.960 0.000 0.000 0.301 266 G HA3 -0.051 3.909 3.960 0.000 0.000 0.301 266 G C 0.345 175.413 174.900 0.281 0.000 0.985 266 G CA 0.706 45.967 45.100 0.268 0.000 0.934 266 G HN 0.808 nan 8.290 nan 0.000 0.513 267 A N -0.843 122.048 122.820 0.118 0.000 2.594 267 A HA 0.830 5.150 4.320 0.000 0.000 0.296 267 A C -2.814 174.124 177.584 -1.076 0.000 1.056 267 A CA -0.803 50.954 52.037 -0.467 0.000 0.693 267 A CB 1.894 20.759 19.000 -0.225 0.000 1.278 267 A HN 0.194 nan 8.150 nan 0.000 0.408 268 P HA 0.439 nan 4.420 nan 0.000 0.274 268 P C -0.712 176.226 177.300 -0.603 0.000 1.231 268 P CA -0.069 62.061 63.100 -1.616 0.000 0.790 268 P CB 1.249 31.869 31.700 -1.800 0.000 0.951 269 V N 3.460 123.225 119.914 -0.248 0.000 2.447 269 V HA 0.226 4.346 4.120 0.000 0.000 0.292 269 V C -0.137 176.041 176.094 0.140 0.000 1.021 269 V CA -0.527 61.748 62.300 -0.041 0.000 0.850 269 V CB 0.830 32.633 31.823 -0.034 0.000 1.005 269 V HN 0.322 nan 8.190 nan 0.000 0.426 270 F N 3.687 123.532 119.950 -0.175 0.000 2.484 270 F HA 0.327 4.854 4.527 0.000 0.000 0.360 270 F C 0.675 176.524 175.800 0.082 0.000 1.101 270 F CA -0.029 57.867 58.000 -0.174 0.000 1.251 270 F CB 0.170 38.828 39.000 -0.571 0.000 1.132 270 F HN 0.538 nan 8.300 nan 0.000 0.570 271 H N 5.412 124.658 119.070 0.294 0.000 2.906 271 H HA 0.304 4.860 4.556 0.000 0.000 0.324 271 H C -0.687 174.775 175.328 0.224 0.000 0.973 271 H CA -1.020 55.150 56.048 0.204 0.000 1.321 271 H CB 1.049 30.885 29.762 0.122 0.000 1.535 271 H HN 0.723 nan 8.280 nan 0.000 0.518 272 M N 5.542 125.270 119.600 0.213 0.000 2.268 272 M HA 0.025 4.505 4.480 0.000 0.000 0.349 272 M C 0.265 176.418 176.300 -0.245 0.000 1.485 272 M CA 0.685 55.995 55.300 0.017 0.000 1.094 272 M CB 0.710 33.371 32.600 0.101 0.000 1.843 272 M HN 0.797 nan 8.290 nan 0.000 0.460 273 T N 0.791 115.136 114.554 -0.350 0.000 2.978 273 T HA 0.266 4.616 4.350 0.000 0.000 0.248 273 T C 0.221 174.851 174.700 -0.116 0.000 1.018 273 T CA -0.181 61.723 62.100 -0.326 0.000 1.026 273 T CB 0.056 68.543 68.868 -0.635 0.000 1.032 273 T HN 0.654 nan 8.240 nan 0.000 0.485 274 N N 0.633 119.261 118.700 -0.120 0.000 2.310 274 N HA 0.526 5.266 4.740 0.000 0.000 0.292 274 N C -1.891 173.680 175.510 0.102 0.000 1.049 274 N CA -0.906 52.142 53.050 -0.003 0.000 0.849 274 N CB 1.957 40.404 38.487 -0.067 0.000 1.532 274 N HN 0.494 nan 8.380 nan 0.000 0.479 275 Y N 3.107 123.406 120.300 -0.002 0.000 2.544 275 Y HA 0.677 5.227 4.550 0.000 0.000 0.342 275 Y C -2.243 173.697 175.900 0.066 0.000 1.062 275 Y CA -1.032 57.093 58.100 0.042 0.000 1.023 275 Y CB 1.137 39.629 38.460 0.054 0.000 1.308 275 Y HN 0.505 nan 8.280 nan 0.000 0.457 276 L N 4.787 125.860 121.223 -0.251 0.000 2.408 276 L HA 0.641 4.981 4.340 0.000 0.000 0.268 276 L C -1.291 175.492 176.870 -0.146 0.000 0.986 276 L CA -0.491 54.171 54.840 -0.297 0.000 0.820 276 L CB 2.081 44.135 42.059 -0.009 0.000 1.303 276 L HN 0.981 nan 8.230 nan 0.000 0.411 277 E N 3.221 123.306 120.200 -0.191 0.000 2.281 277 E HA 0.579 4.929 4.350 0.000 0.000 0.262 277 E C -1.664 175.006 176.600 0.117 0.000 0.933 277 E CA -0.542 55.874 56.400 0.028 0.000 0.809 277 E CB 2.055 31.796 29.700 0.068 0.000 1.242 277 E HN 0.659 nan 8.360 nan 0.000 0.418 278 Q N 1.554 121.483 119.800 0.215 0.000 2.518 278 Q HA 0.236 4.576 4.340 0.000 0.000 0.254 278 Q C -2.708 173.439 176.000 0.244 0.000 0.962 278 Q CA -1.646 54.299 55.803 0.236 0.000 0.982 278 Q CB 2.509 31.360 28.738 0.189 0.000 1.516 278 Q HN 0.425 nan 8.270 nan 0.000 0.426 279 P HA 0.152 nan 4.420 nan 0.000 0.271 279 P C -0.777 176.439 177.300 -0.140 0.000 1.218 279 P CA -0.112 62.834 63.100 -0.258 0.000 0.780 279 P CB 1.123 32.686 31.700 -0.229 0.000 0.901 280 V N 1.848 121.641 119.914 -0.202 0.000 3.001 280 V HA 0.245 4.365 4.120 0.000 0.000 0.314 280 V C 1.315 177.342 176.094 -0.111 0.000 1.099 280 V CA -0.323 61.918 62.300 -0.099 0.000 0.989 280 V CB 1.675 33.456 31.823 -0.069 0.000 1.040 280 V HN 0.475 nan 8.190 nan 0.000 0.434 281 S N 1.589 117.248 115.700 -0.068 0.000 2.524 281 S HA 0.146 4.616 4.470 0.000 0.000 0.216 281 S C 0.277 174.844 174.600 -0.056 0.000 0.987 281 S CA 0.384 58.545 58.200 -0.066 0.000 0.909 281 S CB -0.298 62.871 63.200 -0.052 0.000 0.781 281 S HN 1.011 nan 8.310 nan 0.000 0.521 282 N N -0.288 118.383 118.700 -0.047 0.000 3.043 282 N HA 0.153 4.893 4.740 0.000 0.000 0.243 282 N C -1.556 173.937 175.510 -0.029 0.000 1.347 282 N CA -0.713 52.315 53.050 -0.036 0.000 0.896 282 N CB 0.433 38.904 38.487 -0.027 0.000 1.501 282 N HN -0.139 nan 8.380 nan 0.000 0.504 283 D N 0.410 120.796 120.400 -0.023 0.000 2.370 283 D HA 0.075 4.715 4.640 0.000 0.000 0.230 283 D C 0.528 176.826 176.300 -0.003 0.000 1.143 283 D CA -0.100 53.892 54.000 -0.013 0.000 0.834 283 D CB -0.136 40.659 40.800 -0.008 0.000 0.944 283 D HN 0.583 nan 8.370 nan 0.000 0.504 284 L N 0.403 121.623 121.223 -0.004 0.000 2.529 284 L HA 0.044 4.384 4.340 0.000 0.000 0.223 284 L C 1.233 178.110 176.870 0.011 0.000 1.113 284 L CA -0.074 54.769 54.840 0.005 0.000 0.861 284 L CB -0.165 41.897 42.059 0.004 0.000 1.012 284 L HN -0.013 nan 8.230 nan 0.000 0.461 285 S N 0.162 115.865 115.700 0.005 0.000 2.584 285 S HA 0.236 4.706 4.470 0.000 0.000 0.270 285 S C -0.058 174.545 174.600 0.004 0.000 1.346 285 S CA -0.551 57.652 58.200 0.006 0.000 1.018 285 S CB 1.530 64.729 63.200 -0.001 0.000 0.899 285 S HN 0.259 nan 8.310 nan 0.000 0.542 286 N N -1.050 117.654 118.700 0.006 0.000 2.823 286 N HA 0.507 5.247 4.740 0.000 0.000 0.251 286 N C -1.884 173.634 175.510 0.014 0.000 1.392 286 N CA -0.431 52.626 53.050 0.012 0.000 0.864 286 N CB 1.883 40.387 38.487 0.029 0.000 1.481 286 N HN 0.827 nan 8.380 nan 0.000 0.508 287 c N 0.492 119.105 118.600 0.023 0.000 3.171 287 c HA 0.625 5.195 4.570 0.000 0.000 0.308 287 c C -0.264 173.829 174.090 0.005 0.000 1.334 287 c CA -0.762 55.579 56.329 0.019 0.000 1.473 287 c CB 1.354 43.910 42.510 0.076 0.000 1.866 287 c HN 0.649 nan 8.230 nan 0.000 0.465 288 M N 1.757 121.287 119.600 -0.117 0.000 2.238 288 M HA 0.573 5.053 4.480 0.000 0.000 0.350 288 M C -0.921 175.407 176.300 0.046 0.000 1.138 288 M CA -0.254 54.917 55.300 -0.216 0.000 1.040 288 M CB 1.486 33.511 32.600 -0.958 0.000 1.639 288 M HN 0.412 nan 8.290 nan 0.000 0.451 289 V N 2.549 122.668 119.914 0.341 0.000 2.459 289 V HA 0.859 4.979 4.120 0.000 0.000 0.295 289 V C -0.337 176.067 176.094 0.517 0.000 1.029 289 V CA -0.688 61.858 62.300 0.409 0.000 0.874 289 V CB 1.581 33.552 31.823 0.247 0.000 0.985 289 V HN 0.938 nan 8.190 nan 0.000 0.438 290 A N 5.519 128.566 122.820 0.379 0.000 2.393 290 A HA 0.928 5.248 4.320 0.000 0.000 0.306 290 A C -1.173 176.410 177.584 -0.001 0.000 1.050 290 A CA -0.512 51.543 52.037 0.029 0.000 0.724 290 A CB 1.361 20.127 19.000 -0.390 0.000 1.248 290 A HN 0.750 nan 8.150 nan 0.000 0.424 291 L N 0.978 122.174 121.223 -0.044 0.000 2.301 291 L HA 0.923 5.263 4.340 0.000 0.000 0.264 291 L C 0.413 177.250 176.870 -0.055 0.000 1.016 291 L CA -0.497 54.322 54.840 -0.036 0.000 0.821 291 L CB 2.544 44.598 42.059 -0.007 0.000 1.346 291 L HN 1.260 nan 8.230 nan 0.000 0.429 292 G N 0.040 108.812 108.800 -0.048 0.000 2.326 292 G HA2 0.097 4.057 3.960 0.000 0.000 0.478 292 G HA3 0.097 4.057 3.960 0.000 0.000 0.478 292 G C -0.852 174.029 174.900 -0.032 0.000 1.551 292 G CA -0.945 44.135 45.100 -0.033 0.000 0.946 292 G HN 0.669 nan 8.290 nan 0.000 0.671 293 E N 0.845 121.038 120.200 -0.012 0.000 2.222 293 E HA -0.185 4.165 4.350 0.000 0.000 0.189 293 E C 1.253 177.849 176.600 -0.008 0.000 1.415 293 E CA 0.651 57.050 56.400 -0.002 0.000 0.689 293 E CB -0.535 29.165 29.700 0.001 0.000 1.107 293 E HN 1.408 nan 8.360 nan 0.000 0.350 294 L N -3.189 118.024 121.223 -0.016 0.000 5.174 294 L HA -0.287 4.053 4.340 0.000 0.000 0.420 294 L C 0.665 177.487 176.870 -0.079 0.000 0.973 294 L CA 2.616 57.442 54.840 -0.024 0.000 1.381 294 L CB -2.101 39.984 42.059 0.043 0.000 1.819 294 L HN 0.652 nan 8.230 nan 0.000 0.645 295 K N -0.521 119.835 120.400 -0.074 0.000 2.480 295 K HA 0.789 5.109 4.320 0.000 0.000 0.258 295 K C -0.730 175.824 176.600 -0.077 0.000 0.990 295 K CA -1.107 55.132 56.287 -0.079 0.000 0.857 295 K CB 2.808 35.279 32.500 -0.048 0.000 1.384 295 K HN -0.048 nan 8.250 nan 0.000 0.446 296 L N 0.487 121.668 121.223 -0.070 0.000 2.333 296 L HA 0.730 5.070 4.340 0.000 0.000 0.280 296 L C -1.456 175.410 176.870 -0.007 0.000 1.004 296 L CA -0.307 54.513 54.840 -0.033 0.000 0.820 296 L CB 1.696 43.734 42.059 -0.034 0.000 1.247 296 L HN 0.878 nan 8.230 nan 0.000 0.416 297 A N 4.510 127.362 122.820 0.053 0.000 2.287 297 A HA 0.926 5.246 4.320 0.000 0.000 0.317 297 A C -0.525 177.215 177.584 0.261 0.000 1.220 297 A CA -0.024 52.082 52.037 0.115 0.000 0.835 297 A CB 0.947 20.022 19.000 0.125 0.000 1.180 297 A HN 1.221 nan 8.150 nan 0.000 0.500 298 A N 2.231 125.118 122.820 0.112 0.000 2.331 298 A HA 0.694 5.014 4.320 0.000 0.000 0.320 298 A C -1.150 176.410 177.584 -0.040 0.000 1.138 298 A CA -0.412 51.690 52.037 0.109 0.000 0.790 298 A CB 0.871 19.961 19.000 0.151 0.000 1.206 298 A HN 1.169 nan 8.150 nan 0.000 0.470 299 L N 3.354 124.470 121.223 -0.178 0.000 2.318 299 L HA 0.554 4.894 4.340 0.000 0.000 0.277 299 L C -0.746 176.056 176.870 -0.114 0.000 1.008 299 L CA -0.013 54.672 54.840 -0.258 0.000 0.846 299 L CB 0.664 42.336 42.059 -0.645 0.000 1.220 299 L HN 0.748 nan 8.230 nan 0.000 0.423 300 c N 3.535 122.094 118.600 -0.069 0.000 2.397 300 c HA 0.745 5.315 4.570 0.000 0.000 0.343 300 c C -0.388 173.612 174.090 -0.150 0.000 1.188 300 c CA -0.687 55.609 56.329 -0.055 0.000 1.992 300 c CB 1.142 43.634 42.510 -0.031 0.000 2.358 300 c HN 0.767 nan 8.230 nan 0.000 0.518 301 H N -0.628 118.288 119.070 -0.256 0.000 3.085 301 H HA 0.315 4.871 4.556 0.000 0.000 0.356 301 H C 0.576 175.768 175.328 -0.228 0.000 1.178 301 H CA 0.353 56.146 56.048 -0.426 0.000 1.214 301 H CB 1.748 30.929 29.762 -0.969 0.000 1.881 301 H HN 0.715 nan 8.280 nan 0.000 0.538 302 G N 2.520 111.406 108.800 0.144 0.000 2.484 302 G HA2 -0.170 3.790 3.960 0.000 0.000 0.215 302 G HA3 -0.170 3.790 3.960 0.000 0.000 0.215 302 G C 0.433 175.415 174.900 0.136 0.000 1.219 302 G CA 0.660 45.839 45.100 0.133 0.000 0.791 302 G HN 0.508 nan 8.290 nan 0.000 0.550 303 E N 0.031 120.326 120.200 0.158 0.000 2.318 303 E HA 0.316 4.666 4.350 0.000 0.000 0.265 303 E C 0.147 176.643 176.600 -0.172 0.000 1.069 303 E CA -0.354 56.017 56.400 -0.048 0.000 0.893 303 E CB 1.398 31.050 29.700 -0.080 0.000 1.076 303 E HN 0.074 nan 8.360 nan 0.000 0.414 304 D N 0.212 120.555 120.400 -0.095 0.000 2.301 304 D HA 0.057 4.697 4.640 0.000 0.000 0.206 304 D C -0.186 176.051 176.300 -0.106 0.000 0.979 304 D CA 0.531 54.493 54.000 -0.063 0.000 0.874 304 D CB 0.355 41.178 40.800 0.038 0.000 0.968 304 D HN 0.166 nan 8.370 nan 0.000 0.510 305 S N 0.481 116.097 115.700 -0.140 0.000 2.921 305 S HA 0.308 4.778 4.470 0.000 0.000 0.244 305 S C -0.504 173.913 174.600 -0.305 0.000 1.291 305 S CA -0.595 57.450 58.200 -0.259 0.000 1.010 305 S CB -0.550 62.560 63.200 -0.149 0.000 1.255 305 S HN -0.021 nan 8.310 nan 0.000 0.492 306 I N 3.292 123.660 120.570 -0.336 0.000 2.441 306 I HA 0.242 4.412 4.170 0.000 0.000 0.287 306 I C 0.843 176.815 176.117 -0.242 0.000 1.049 306 I CA 0.499 61.631 61.300 -0.280 0.000 1.381 306 I CB 1.455 39.313 38.000 -0.236 0.000 1.409 306 I HN 0.288 nan 8.210 nan 0.000 0.523 307 T N 6.747 121.197 114.554 -0.172 0.000 2.823 307 T HA 0.570 4.920 4.350 0.000 0.000 0.279 307 T C -0.097 174.538 174.700 -0.108 0.000 0.998 307 T CA -0.392 61.615 62.100 -0.156 0.000 0.994 307 T CB 0.900 69.687 68.868 -0.135 0.000 0.960 307 T HN 0.078 nan 8.240 nan 0.000 0.448 308 I N 5.930 126.426 120.570 -0.124 0.000 2.519 308 I HA 0.313 4.483 4.170 0.000 0.000 0.287 308 I C -1.436 174.602 176.117 -0.131 0.000 1.047 308 I CA -2.005 59.234 61.300 -0.101 0.000 1.381 308 I CB 0.279 38.212 38.000 -0.111 0.000 1.417 308 I HN 0.450 nan 8.210 nan 0.000 0.540 309 P HA 0.271 nan 4.420 nan 0.000 0.281 309 P C -1.046 176.266 177.300 0.019 0.000 1.281 309 P CA -0.225 62.854 63.100 -0.035 0.000 0.811 309 P CB 1.323 33.035 31.700 0.021 0.000 1.154 310 Y N -0.976 119.323 120.300 -0.001 0.000 2.968 310 Y HA 0.108 4.658 4.550 0.000 0.000 0.316 310 Y C 1.946 177.846 175.900 -0.000 0.000 1.359 310 Y CA -0.839 57.260 58.100 -0.002 0.000 1.107 310 Y CB 1.209 39.667 38.460 -0.002 0.000 1.374 310 Y HN 0.229 nan 8.280 nan 0.000 0.621 311 Q N 0.149 120.028 119.800 0.132 0.000 2.403 311 Q HA 0.107 4.447 4.340 0.000 0.000 0.203 311 Q C 0.594 176.614 176.000 0.033 0.000 0.932 311 Q CA 0.800 56.624 55.803 0.035 0.000 0.945 311 Q CB 0.108 28.821 28.738 -0.042 0.000 1.045 311 Q HN 0.782 nan 8.270 nan 0.000 0.511 312 G N 0.997 109.840 108.800 0.072 0.000 3.609 312 G HA2 0.218 4.178 3.960 0.000 0.000 0.280 312 G HA3 0.218 4.178 3.960 0.000 0.000 0.280 312 G C 0.478 175.413 174.900 0.059 0.000 1.155 312 G CA 0.272 45.404 45.100 0.054 0.000 0.876 312 G HN 0.410 nan 8.290 nan 0.000 0.535 313 S N -3.064 112.672 115.700 0.060 0.000 2.702 313 S HA 0.361 4.831 4.470 0.000 0.000 0.257 313 S C 1.677 176.300 174.600 0.038 0.000 0.981 313 S CA 0.810 59.039 58.200 0.047 0.000 1.414 313 S CB -0.061 63.172 63.200 0.054 0.000 1.239 313 S HN 1.428 nan 8.310 nan 0.000 0.676 314 G N 2.557 111.379 108.800 0.038 0.000 5.001 314 G HA2 -0.363 3.597 3.960 0.000 0.000 0.306 314 G HA3 -0.363 3.597 3.960 0.000 0.000 0.306 314 G C -0.127 174.793 174.900 0.032 0.000 1.491 314 G CA 1.097 46.215 45.100 0.029 0.000 1.324 314 G HN 0.794 nan 8.290 nan 0.000 0.829 315 K N 0.141 120.560 120.400 0.031 0.000 2.535 315 K HA 0.617 4.937 4.320 0.000 0.000 0.250 315 K C 0.672 177.295 176.600 0.037 0.000 0.948 315 K CA -0.224 56.084 56.287 0.034 0.000 0.796 315 K CB 2.052 34.569 32.500 0.028 0.000 1.216 315 K HN 0.567 nan 8.250 nan 0.000 0.432 316 G N 1.037 109.866 108.800 0.048 0.000 3.022 316 G HA2 0.356 4.316 3.960 0.000 0.000 0.157 316 G HA3 0.356 4.316 3.960 0.000 0.000 0.157 316 G C -0.751 174.193 174.900 0.074 0.000 1.691 316 G CA -0.184 44.950 45.100 0.055 0.000 1.079 316 G HN 0.365 nan 8.290 nan 0.000 0.549 317 V N -1.377 118.608 119.914 0.118 0.000 3.040 317 V HA 0.727 4.847 4.120 0.000 0.000 0.312 317 V C -0.478 175.767 176.094 0.252 0.000 1.115 317 V CA -0.545 61.849 62.300 0.156 0.000 0.998 317 V CB 2.205 34.132 31.823 0.173 0.000 1.042 317 V HN 0.770 nan 8.190 nan 0.000 0.433 318 S N 2.501 118.363 115.700 0.270 0.000 2.798 318 S HA 0.828 5.298 4.470 0.000 0.000 0.312 318 S C -1.432 173.406 174.600 0.397 0.000 1.122 318 S CA -0.329 58.108 58.200 0.395 0.000 0.949 318 S CB 1.565 64.966 63.200 0.336 0.000 1.235 318 S HN 0.505 nan 8.310 nan 0.000 0.552 319 F N 1.244 121.178 119.950 -0.026 0.000 2.538 319 F HA 0.464 4.991 4.527 0.000 0.000 0.325 319 F C 0.372 175.836 175.800 -0.561 0.000 1.066 319 F CA -0.963 56.902 58.000 -0.225 0.000 0.946 319 F CB 1.381 40.288 39.000 -0.155 0.000 1.199 319 F HN 0.414 nan 8.300 nan 0.000 0.473 320 Q N 3.030 122.340 119.800 -0.816 0.000 2.314 320 Q HA 0.405 4.746 4.340 0.000 0.000 0.257 320 Q C -1.448 174.199 176.000 -0.589 0.000 0.975 320 Q CA -0.748 54.278 55.803 -1.295 0.000 0.933 320 Q CB 1.146 28.960 28.738 -1.541 0.000 1.195 320 Q HN 0.683 nan 8.270 nan 0.000 0.426 321 L N 5.026 125.969 121.223 -0.466 0.000 2.307 321 L HA 0.494 4.834 4.340 0.000 0.000 0.282 321 L C -1.397 175.286 176.870 -0.313 0.000 1.051 321 L CA -0.296 54.379 54.840 -0.275 0.000 0.804 321 L CB 1.758 43.722 42.059 -0.157 0.000 1.197 321 L HN 0.428 nan 8.230 nan 0.000 0.431 322 V N 5.118 124.834 119.914 -0.329 0.000 2.525 322 V HA 0.478 4.598 4.120 0.000 0.000 0.299 322 V C -0.516 175.401 176.094 -0.295 0.000 1.034 322 V CA -0.829 61.195 62.300 -0.460 0.000 0.863 322 V CB 1.585 32.768 31.823 -1.068 0.000 0.999 322 V HN 0.774 nan 8.190 nan 0.000 0.423 323 K N 4.622 124.894 120.400 -0.215 0.000 2.358 323 K HA 0.758 5.078 4.320 0.000 0.000 0.260 323 K C -1.974 174.551 176.600 -0.124 0.000 0.956 323 K CA -0.625 55.586 56.287 -0.127 0.000 0.834 323 K CB 1.577 34.030 32.500 -0.079 0.000 1.102 323 K HN 0.496 nan 8.250 nan 0.000 0.431 324 L N 2.647 123.807 121.223 -0.104 0.000 2.386 324 L HA 0.525 4.865 4.340 0.000 0.000 0.271 324 L C 0.150 176.972 176.870 -0.080 0.000 0.993 324 L CA -0.248 54.538 54.840 -0.090 0.000 0.819 324 L CB 2.072 44.078 42.059 -0.089 0.000 1.294 324 L HN 0.804 nan 8.230 nan 0.000 0.414 325 G N 0.797 109.559 108.800 -0.063 0.000 2.448 325 G HA2 0.378 4.338 3.960 0.000 0.000 0.285 325 G HA3 0.378 4.338 3.960 0.000 0.000 0.285 325 G C 0.683 175.485 174.900 -0.164 0.000 1.176 325 G CA -0.307 44.757 45.100 -0.060 0.000 0.852 325 G HN 0.540 nan 8.290 nan 0.000 0.530 326 V N 0.811 120.551 119.914 -0.290 0.000 3.383 326 V HA 0.127 4.247 4.120 0.000 0.000 0.272 326 V C -0.286 175.232 176.094 -0.960 0.000 1.181 326 V CA 0.283 62.197 62.300 -0.642 0.000 1.171 326 V CB -1.068 30.308 31.823 -0.746 0.000 0.800 326 V HN 0.501 nan 8.190 nan 0.000 0.515 327 W N 0.415 121.679 121.300 -0.059 0.000 2.756 327 W HA 0.434 5.094 4.660 0.000 0.000 0.333 327 W C -0.039 176.461 176.519 -0.032 0.000 1.025 327 W CA -0.980 56.338 57.345 -0.044 0.000 1.246 327 W CB 0.906 30.346 29.460 -0.034 0.000 1.358 327 W HN -0.208 nan 8.180 nan 0.000 0.444 328 K N 2.829 123.344 120.400 0.191 0.000 2.569 328 K HA 0.167 4.487 4.320 0.000 0.000 0.280 328 K C 0.091 176.756 176.600 0.109 0.000 0.984 328 K CA 1.107 57.458 56.287 0.108 0.000 1.064 328 K CB 0.362 32.920 32.500 0.096 0.000 0.866 328 K HN 0.547 nan 8.250 nan 0.000 0.492 329 S N 2.691 118.429 115.700 0.063 0.000 2.567 329 S HA 0.267 4.737 4.470 0.000 0.000 0.270 329 S C -2.577 172.038 174.600 0.024 0.000 1.152 329 S CA -1.235 56.995 58.200 0.049 0.000 0.835 329 S CB 1.746 64.981 63.200 0.058 0.000 1.115 329 S HN 0.449 nan 8.310 nan 0.000 0.459 330 P HA 0.042 nan 4.420 nan 0.000 0.228 330 P C 1.204 178.506 177.300 0.003 0.000 1.151 330 P CA 0.958 64.064 63.100 0.009 0.000 0.770 330 P CB -0.018 31.687 31.700 0.009 0.000 0.786 331 T N -1.352 113.206 114.554 0.006 0.000 3.055 331 T HA -0.028 4.322 4.350 0.000 0.000 0.265 331 T C 0.371 175.064 174.700 -0.011 0.000 1.111 331 T CA 0.179 62.279 62.100 0.000 0.000 1.118 331 T CB -0.922 67.950 68.868 0.006 0.000 0.909 331 T HN -0.022 nan 8.240 nan 0.000 0.501 332 D N 2.804 123.195 120.400 -0.014 0.000 2.520 332 D HA 0.219 4.859 4.640 0.000 0.000 0.243 332 D C 0.310 176.584 176.300 -0.044 0.000 1.160 332 D CA 0.573 54.552 54.000 -0.035 0.000 0.877 332 D CB 0.439 41.218 40.800 -0.036 0.000 1.150 332 D HN 0.573 nan 8.370 nan 0.000 0.494 333 M N 0.632 120.195 119.600 -0.061 0.000 2.812 333 M HA 0.584 5.064 4.480 0.000 0.000 0.285 333 M C -1.025 175.220 176.300 -0.092 0.000 1.216 333 M CA -0.925 54.340 55.300 -0.058 0.000 0.749 333 M CB 2.550 35.126 32.600 -0.040 0.000 1.756 333 M HN 0.099 nan 8.290 nan 0.000 0.439 334 Q N 0.502 120.260 119.800 -0.071 0.000 2.403 334 Q HA 0.558 4.899 4.340 0.000 0.000 0.267 334 Q C -2.200 173.773 176.000 -0.045 0.000 0.991 334 Q CA -0.319 55.424 55.803 -0.099 0.000 0.906 334 Q CB 2.388 31.077 28.738 -0.082 0.000 1.422 334 Q HN 0.993 nan 8.270 nan 0.000 0.400 335 S N 2.400 118.045 115.700 -0.092 0.000 2.547 335 S HA 0.625 5.095 4.470 0.000 0.000 0.270 335 S C -2.152 172.379 174.600 -0.114 0.000 1.150 335 S CA -0.448 57.747 58.200 -0.008 0.000 0.850 335 S CB 0.906 64.109 63.200 0.005 0.000 1.118 335 S HN 0.590 nan 8.310 nan 0.000 0.461 336 W N 4.225 125.520 121.300 -0.007 0.000 1.978 336 W HA 0.387 5.047 4.660 0.000 0.000 0.373 336 W C 0.333 176.865 176.519 0.021 0.000 0.813 336 W CA -0.681 56.666 57.345 0.003 0.000 1.571 336 W CB 0.460 29.912 29.460 -0.013 0.000 1.746 336 W HN 0.551 nan 8.180 nan 0.000 0.302 337 V N 2.078 122.030 119.914 0.064 0.000 2.529 337 V HA 0.267 4.387 4.120 0.000 0.000 0.292 337 V C -2.109 174.044 176.094 0.098 0.000 1.028 337 V CA -2.162 60.173 62.300 0.058 0.000 1.074 337 V CB 0.089 31.908 31.823 -0.007 0.000 0.958 337 V HN 0.108 nan 8.190 nan 0.000 0.481 338 P HA 0.285 nan 4.420 nan 0.000 0.272 338 P C -0.654 176.672 177.300 0.044 0.000 1.240 338 P CA -0.499 62.659 63.100 0.097 0.000 0.791 338 P CB 0.527 32.271 31.700 0.072 0.000 0.978 339 L N 1.896 123.154 121.223 0.059 0.000 2.270 339 L HA 0.241 4.581 4.340 0.000 0.000 0.286 339 L C 0.239 177.097 176.870 -0.020 0.000 1.059 339 L CA -0.196 54.632 54.840 -0.020 0.000 0.839 339 L CB -0.401 41.681 42.059 0.038 0.000 1.221 339 L HN 0.267 nan 8.230 nan 0.000 0.431 340 S N 3.149 118.823 115.700 -0.042 0.000 3.225 340 S HA -0.046 4.424 4.470 0.000 0.000 0.378 340 S C 0.529 175.114 174.600 -0.026 0.000 1.190 340 S CA 0.423 58.605 58.200 -0.030 0.000 1.104 340 S CB -0.497 62.679 63.200 -0.040 0.000 0.795 340 S HN 0.750 nan 8.310 nan 0.000 0.517 341 T N 1.808 116.359 114.554 -0.005 0.000 3.332 341 T HA 0.333 4.683 4.350 0.000 0.000 0.385 341 T C 0.112 174.821 174.700 0.015 0.000 1.695 341 T CA -0.524 61.579 62.100 0.005 0.000 1.397 341 T CB 0.613 69.497 68.868 0.026 0.000 1.100 341 T HN 0.698 nan 8.240 nan 0.000 0.669 342 D N 0.859 121.259 120.400 0.000 0.000 2.440 342 D HA 0.093 4.733 4.640 0.000 0.000 0.216 342 D C -0.393 175.910 176.300 0.005 0.000 1.150 342 D CA -0.239 53.763 54.000 0.003 0.000 0.832 342 D CB 0.460 41.254 40.800 -0.010 0.000 0.992 342 D HN 0.542 nan 8.370 nan 0.000 0.502 343 D N 1.087 121.492 120.400 0.010 0.000 2.386 343 D HA 0.181 4.822 4.640 0.000 0.000 0.247 343 D C -2.340 173.988 176.300 0.046 0.000 1.336 343 D CA -1.533 52.476 54.000 0.015 0.000 0.976 343 D CB 1.913 42.703 40.800 -0.018 0.000 1.257 343 D HN -0.204 nan 8.370 nan 0.000 0.570 344 P HA 0.032 nan 4.420 nan 0.000 0.261 344 P C 0.184 177.565 177.300 0.135 0.000 1.650 344 P CA 0.049 63.269 63.100 0.200 0.000 0.846 344 P CB 0.410 32.271 31.700 0.270 0.000 1.758 345 V N -0.880 119.069 119.914 0.058 0.000 3.250 345 V HA 0.120 4.240 4.120 0.000 0.000 0.240 345 V C 1.268 177.361 176.094 -0.002 0.000 1.275 345 V CA 0.152 62.476 62.300 0.041 0.000 1.206 345 V CB 0.136 31.982 31.823 0.038 0.000 0.976 345 V HN 0.043 nan 8.190 nan 0.000 0.467 346 I N 2.337 122.886 120.570 -0.034 0.000 2.406 346 I HA 0.067 4.238 4.170 0.000 0.000 0.293 346 I C 1.369 177.436 176.117 -0.083 0.000 1.101 346 I CA 0.305 61.565 61.300 -0.066 0.000 1.334 346 I CB 0.701 38.652 38.000 -0.082 0.000 1.421 346 I HN 0.205 nan 8.210 nan 0.000 0.513 347 D N 6.334 126.688 120.400 -0.077 0.000 2.084 347 D HA -0.041 4.599 4.640 0.000 0.000 0.199 347 D C 0.659 176.884 176.300 -0.125 0.000 0.981 347 D CA 1.257 55.194 54.000 -0.104 0.000 0.841 347 D CB 0.450 41.214 40.800 -0.060 0.000 0.997 347 D HN 0.628 nan 8.370 nan 0.000 0.454 348 R N -1.016 119.419 120.500 -0.107 0.000 2.663 348 R HA 0.425 4.765 4.340 0.000 0.000 0.267 348 R C -1.451 174.723 176.300 -0.211 0.000 1.038 348 R CA -0.852 55.135 56.100 -0.188 0.000 0.886 348 R CB 0.537 30.674 30.300 -0.273 0.000 1.249 348 R HN 0.003 nan 8.270 nan 0.000 0.463 349 L N 2.060 123.123 121.223 -0.266 0.000 2.307 349 L HA 0.440 4.780 4.340 0.000 0.000 0.282 349 L C -0.912 175.756 176.870 -0.336 0.000 1.051 349 L CA -0.900 53.824 54.840 -0.194 0.000 0.804 349 L CB 0.888 42.876 42.059 -0.118 0.000 1.197 349 L HN 0.596 nan 8.230 nan 0.000 0.431 350 Y N 3.531 123.854 120.300 0.037 0.000 2.837 350 Y HA 0.393 4.943 4.550 0.000 0.000 0.356 350 Y C 0.169 176.161 175.900 0.154 0.000 1.035 350 Y CA -0.496 57.681 58.100 0.127 0.000 1.165 350 Y CB 0.545 39.158 38.460 0.255 0.000 1.147 350 Y HN 0.390 nan 8.280 nan 0.000 0.628 351 L N 1.055 122.377 121.223 0.165 0.000 2.472 351 L HA 0.328 4.668 4.340 0.000 0.000 0.260 351 L C 1.001 178.110 176.870 0.399 0.000 1.209 351 L CA 0.446 55.422 54.840 0.228 0.000 0.817 351 L CB 0.907 43.007 42.059 0.068 0.000 1.106 351 L HN 0.635 nan 8.230 nan 0.000 0.479 352 S N -1.504 114.575 115.700 0.631 0.000 6.019 352 S HA 0.070 4.540 4.470 0.000 0.000 0.113 352 S C 0.014 174.580 174.600 -0.057 0.000 1.136 352 S CA -0.022 58.263 58.200 0.142 0.000 1.404 352 S CB 0.566 63.768 63.200 0.003 0.000 2.048 352 S HN 0.473 nan 8.310 nan 0.000 0.602 353 S N 1.750 117.141 115.700 -0.514 0.000 2.776 353 S HA 0.609 5.079 4.470 0.000 0.000 0.284 353 S C -2.012 172.159 174.600 -0.715 0.000 1.160 353 S CA -0.544 57.433 58.200 -0.372 0.000 1.051 353 S CB 0.408 63.497 63.200 -0.186 0.000 1.037 353 S HN 0.592 nan 8.310 nan 0.000 0.485 354 H N 3.954 123.060 119.070 0.059 0.000 2.924 354 H HA 0.396 4.952 4.556 0.000 0.000 0.333 354 H C -0.355 175.087 175.328 0.190 0.000 0.979 354 H CA -0.785 55.325 56.048 0.105 0.000 1.326 354 H CB 1.360 31.172 29.762 0.084 0.000 1.600 354 H HN 0.660 nan 8.280 nan 0.000 0.520 355 R N 1.807 122.458 120.500 0.252 0.000 2.393 355 R HA 0.669 5.009 4.340 0.000 0.000 0.315 355 R C -0.603 175.759 176.300 0.103 0.000 0.952 355 R CA -0.807 55.439 56.100 0.244 0.000 0.842 355 R CB 1.690 32.060 30.300 0.117 0.000 1.163 355 R HN 0.570 nan 8.270 nan 0.000 0.450 356 G N 1.447 110.267 108.800 0.034 0.000 2.971 356 G HA2 0.598 4.558 3.960 0.000 0.000 0.235 356 G HA3 0.598 4.558 3.960 0.000 0.000 0.235 356 G C -0.653 173.973 174.900 -0.456 0.000 1.351 356 G CA -0.359 44.472 45.100 -0.448 0.000 1.039 356 G HN 0.648 nan 8.290 nan 0.000 0.563 357 V N -2.277 117.313 119.914 -0.540 0.000 2.962 357 V HA 0.767 4.887 4.120 0.000 0.000 0.313 357 V C -0.833 175.050 176.094 -0.352 0.000 1.099 357 V CA -1.131 60.973 62.300 -0.327 0.000 0.971 357 V CB 1.820 33.568 31.823 -0.125 0.000 1.028 357 V HN 0.593 nan 8.190 nan 0.000 0.430 358 I N 3.924 124.373 120.570 -0.202 0.000 2.330 358 I HA 0.792 4.962 4.170 0.000 0.000 0.289 358 I C 0.219 176.310 176.117 -0.042 0.000 1.001 358 I CA -0.484 60.724 61.300 -0.155 0.000 1.193 358 I CB 1.453 39.378 38.000 -0.126 0.000 1.345 358 I HN 0.985 nan 8.210 nan 0.000 0.461 359 A N 4.319 127.141 122.820 0.003 0.000 2.381 359 A HA 0.543 4.863 4.320 0.000 0.000 0.299 359 A C -0.290 177.336 177.584 0.070 0.000 1.049 359 A CA -0.465 51.615 52.037 0.070 0.000 0.715 359 A CB 1.012 20.113 19.000 0.169 0.000 1.222 359 A HN 0.854 nan 8.150 nan 0.000 0.428 360 D N 2.935 123.363 120.400 0.048 0.000 2.956 360 D HA -0.199 4.441 4.640 0.000 0.000 0.240 360 D C 0.248 176.562 176.300 0.023 0.000 1.141 360 D CA 1.351 55.373 54.000 0.037 0.000 0.820 360 D CB -1.582 39.251 40.800 0.054 0.000 0.988 360 D HN 0.767 nan 8.370 nan 0.000 0.417 361 N N 0.486 119.190 118.700 0.007 0.000 2.701 361 N HA -0.296 4.444 4.740 0.000 0.000 0.257 361 N C -0.553 174.951 175.510 -0.010 0.000 0.969 361 N CA 1.519 54.566 53.050 -0.005 0.000 0.786 361 N CB -0.332 38.153 38.487 -0.003 0.000 0.917 361 N HN 0.752 nan 8.380 nan 0.000 0.541 362 Q N -0.517 119.271 119.800 -0.020 0.000 2.315 362 Q HA 0.577 4.917 4.340 0.000 0.000 0.273 362 Q C -1.511 174.413 176.000 -0.126 0.000 1.053 362 Q CA -0.571 55.213 55.803 -0.032 0.000 0.817 362 Q CB 1.771 30.524 28.738 0.025 0.000 1.326 362 Q HN 0.273 nan 8.270 nan 0.000 0.423 363 A N 4.515 127.213 122.820 -0.204 0.000 2.412 363 A HA 0.444 4.764 4.320 0.000 0.000 0.334 363 A C -0.787 176.370 177.584 -0.712 0.000 1.419 363 A CA -0.652 51.055 52.037 -0.549 0.000 0.930 363 A CB 0.249 18.896 19.000 -0.589 0.000 1.149 363 A HN 0.494 nan 8.150 nan 0.000 0.515 364 K N 2.084 122.070 120.400 -0.690 0.000 2.143 364 K HA 0.470 4.790 4.320 0.000 0.000 0.272 364 K C -1.041 175.146 176.600 -0.687 0.000 1.001 364 K CA -0.202 55.763 56.287 -0.537 0.000 0.915 364 K CB 1.426 33.581 32.500 -0.575 0.000 1.047 364 K HN 0.721 nan 8.250 nan 0.000 0.458 365 W N -0.371 120.822 121.300 -0.178 0.000 3.217 365 W HA 0.441 5.102 4.660 0.000 0.000 0.323 365 W C -1.139 175.314 176.519 -0.110 0.000 1.216 365 W CA -0.863 56.403 57.345 -0.132 0.000 1.194 365 W CB 2.475 31.876 29.460 -0.098 0.000 1.397 365 W HN 0.622 nan 8.180 nan 0.000 0.537 366 A N 2.545 125.476 122.820 0.184 0.000 2.319 366 A HA 0.793 5.113 4.320 0.000 0.000 0.310 366 A C -0.945 176.746 177.584 0.177 0.000 1.152 366 A CA -0.559 51.569 52.037 0.151 0.000 0.783 366 A CB 1.273 20.357 19.000 0.139 0.000 1.184 366 A HN 0.727 nan 8.150 nan 0.000 0.474 367 V N -0.246 119.714 119.914 0.077 0.000 3.007 367 V HA 0.786 4.906 4.120 0.000 0.000 0.311 367 V C -3.275 172.870 176.094 0.085 0.000 1.120 367 V CA -2.756 59.542 62.300 -0.003 0.000 0.980 367 V CB 1.942 33.539 31.823 -0.376 0.000 1.033 367 V HN 0.553 nan 8.190 nan 0.000 0.429 368 P HA 0.343 nan 4.420 nan 0.000 0.271 368 P C -0.535 176.865 177.300 0.166 0.000 1.233 368 P CA 0.590 63.784 63.100 0.157 0.000 0.764 368 P CB 0.514 32.409 31.700 0.324 0.000 0.825 369 T N 2.360 116.954 114.554 0.067 0.000 2.812 369 T HA 0.406 4.756 4.350 0.000 0.000 0.282 369 T C -0.026 174.680 174.700 0.010 0.000 0.990 369 T CA -0.581 61.544 62.100 0.041 0.000 0.960 369 T CB 0.641 69.489 68.868 -0.033 0.000 0.948 369 T HN 0.300 nan 8.240 nan 0.000 0.438 370 T N 2.437 117.034 114.554 0.073 0.000 2.910 370 T HA 0.674 5.024 4.350 0.000 0.000 0.293 370 T C 0.090 174.787 174.700 -0.005 0.000 1.015 370 T CA -0.913 61.206 62.100 0.031 0.000 1.094 370 T CB 1.004 69.925 68.868 0.089 0.000 0.968 370 T HN 0.481 nan 8.240 nan 0.000 0.521 371 R N 0.358 120.870 120.500 0.021 0.000 2.888 371 R HA 0.536 4.876 4.340 0.000 0.000 0.266 371 R C 1.423 177.777 176.300 0.090 0.000 1.020 371 R CA -0.684 55.440 56.100 0.039 0.000 0.963 371 R CB 1.324 31.643 30.300 0.031 0.000 1.197 371 R HN 0.862 nan 8.270 nan 0.000 0.481 372 T N -3.046 111.556 114.554 0.081 0.000 3.014 372 T HA -0.100 4.251 4.350 0.000 0.000 0.263 372 T C 0.938 175.700 174.700 0.103 0.000 1.078 372 T CA 0.830 62.975 62.100 0.076 0.000 1.135 372 T CB -0.117 68.789 68.868 0.064 0.000 0.895 372 T HN 0.714 nan 8.240 nan 0.000 0.480 373 D N 2.369 122.863 120.400 0.156 0.000 2.434 373 D HA -0.027 4.613 4.640 0.000 0.000 0.232 373 D C 0.851 177.240 176.300 0.149 0.000 1.166 373 D CA -0.040 54.047 54.000 0.145 0.000 0.830 373 D CB -0.096 40.801 40.800 0.163 0.000 0.960 373 D HN 0.524 nan 8.370 nan 0.000 0.497 374 D N 2.206 122.718 120.400 0.186 0.000 2.087 374 D HA -0.226 4.414 4.640 0.000 0.000 0.201 374 D C 1.126 177.391 176.300 -0.057 0.000 0.980 374 D CA 0.806 54.874 54.000 0.114 0.000 0.849 374 D CB -0.615 40.304 40.800 0.198 0.000 1.001 374 D HN 0.329 nan 8.370 nan 0.000 0.452 375 K N 0.259 120.655 120.400 -0.007 0.000 3.077 375 K HA 0.218 4.538 4.320 0.000 0.000 0.269 375 K C 0.734 177.327 176.600 -0.012 0.000 0.973 375 K CA 0.026 56.310 56.287 -0.005 0.000 1.162 375 K CB -0.012 32.498 32.500 0.017 0.000 1.079 375 K HN 0.202 nan 8.250 nan 0.000 0.456 376 L N -1.392 119.805 121.223 -0.043 0.000 3.699 376 L HA 0.258 4.598 4.340 0.000 0.000 0.344 376 L C 1.105 177.930 176.870 -0.076 0.000 1.196 376 L CA 0.336 55.156 54.840 -0.035 0.000 1.202 376 L CB 0.547 42.604 42.059 -0.003 0.000 1.592 376 L HN 0.169 nan 8.230 nan 0.000 0.631 377 R N -1.381 119.016 120.500 -0.171 0.000 2.582 377 R HA 0.326 4.666 4.340 0.000 0.000 0.285 377 R C 0.672 176.761 176.300 -0.350 0.000 0.940 377 R CA 0.320 56.262 56.100 -0.262 0.000 1.072 377 R CB 0.427 30.513 30.300 -0.357 0.000 1.527 377 R HN 0.220 nan 8.270 nan 0.000 0.538 378 M N -0.863 118.550 119.600 -0.311 0.000 2.188 378 M HA 0.156 4.636 4.480 0.000 0.000 0.310 378 M C 1.215 177.503 176.300 -0.020 0.000 0.993 378 M CA 0.339 55.514 55.300 -0.208 0.000 1.127 378 M CB 0.527 32.954 32.600 -0.288 0.000 1.927 378 M HN -0.073 nan 8.290 nan 0.000 0.655 379 E N 1.455 121.651 120.200 -0.007 0.000 2.136 379 E HA -0.163 4.187 4.350 0.000 0.000 0.202 379 E C 1.505 178.136 176.600 0.050 0.000 1.019 379 E CA 2.690 59.137 56.400 0.080 0.000 0.819 379 E CB -0.077 29.644 29.700 0.035 0.000 0.739 379 E HN 0.420 nan 8.360 nan 0.000 0.458 380 T N -0.329 114.225 114.554 -0.000 0.000 2.639 380 T HA -0.219 4.131 4.350 0.000 0.000 0.261 380 T C 2.047 176.738 174.700 -0.015 0.000 1.053 380 T CA 1.360 63.448 62.100 -0.020 0.000 1.158 380 T CB -1.093 67.758 68.868 -0.029 0.000 0.863 380 T HN 0.481 nan 8.240 nan 0.000 0.413 381 c N 1.452 120.051 118.600 -0.001 0.000 2.367 381 c HA -0.172 4.398 4.570 0.000 0.000 0.276 381 c C 2.326 176.463 174.090 0.077 0.000 1.195 381 c CA 1.094 57.433 56.329 0.018 0.000 1.756 381 c CB -1.652 40.865 42.510 0.011 0.000 2.046 381 c HN 0.506 nan 8.230 nan 0.000 0.453 382 F N 2.012 121.939 119.950 -0.039 0.000 2.011 382 F HA -0.167 4.360 4.527 0.000 0.000 0.296 382 F C 2.487 178.275 175.800 -0.019 0.000 1.144 382 F CA 2.511 60.498 58.000 -0.022 0.000 1.185 382 F CB -1.261 37.720 39.000 -0.032 0.000 0.961 382 F HN 0.304 nan 8.300 nan 0.000 0.485 383 Q N 0.369 119.850 119.800 -0.531 0.000 2.112 383 Q HA -0.246 4.094 4.340 0.000 0.000 0.206 383 Q C 2.216 178.026 176.000 -0.317 0.000 0.987 383 Q CA 1.807 57.249 55.803 -0.601 0.000 0.858 383 Q CB -0.845 27.696 28.738 -0.327 0.000 0.905 383 Q HN 0.599 nan 8.270 nan 0.000 0.420 384 Q N 0.084 119.783 119.800 -0.168 0.000 1.967 384 Q HA -0.174 4.166 4.340 0.000 0.000 0.210 384 Q C 2.104 178.052 176.000 -0.088 0.000 1.005 384 Q CA 1.917 57.660 55.803 -0.099 0.000 0.862 384 Q CB -0.663 28.042 28.738 -0.055 0.000 0.939 384 Q HN 0.405 nan 8.270 nan 0.000 0.417 385 A N 0.593 123.381 122.820 -0.053 0.000 1.869 385 A HA -0.259 4.061 4.320 0.000 0.000 0.218 385 A C 2.502 180.058 177.584 -0.046 0.000 1.203 385 A CA 2.039 54.071 52.037 -0.010 0.000 0.638 385 A CB -1.518 17.516 19.000 0.056 0.000 0.831 385 A HN 0.669 nan 8.150 nan 0.000 0.450 386 c N -1.164 117.359 118.600 -0.130 0.000 2.402 386 c HA -0.016 4.554 4.570 0.000 0.000 0.301 386 c C 1.994 175.991 174.090 -0.154 0.000 1.455 386 c CA 1.583 57.802 56.329 -0.183 0.000 1.787 386 c CB -1.432 40.774 42.510 -0.507 0.000 1.726 386 c HN 0.447 nan 8.230 nan 0.000 0.565 387 K N -0.199 120.124 120.400 -0.127 0.000 2.373 387 K HA 0.324 4.644 4.320 0.000 0.000 0.202 387 K C 1.232 177.807 176.600 -0.041 0.000 1.025 387 K CA 0.623 56.858 56.287 -0.088 0.000 1.115 387 K CB 0.358 32.800 32.500 -0.097 0.000 0.858 387 K HN 0.587 nan 8.250 nan 0.000 0.525 388 G N 0.728 109.515 108.800 -0.021 0.000 2.583 388 G HA2 -0.019 3.941 3.960 0.000 0.000 0.214 388 G HA3 -0.019 3.941 3.960 0.000 0.000 0.214 388 G C 0.915 175.838 174.900 0.038 0.000 2.072 388 G CA 0.054 45.160 45.100 0.009 0.000 0.745 388 G HN 0.232 nan 8.290 nan 0.000 0.762 389 K N 0.299 120.739 120.400 0.066 0.000 2.128 389 K HA 0.192 4.512 4.320 0.000 0.000 0.202 389 K C 1.848 178.546 176.600 0.164 0.000 1.050 389 K CA 0.780 57.142 56.287 0.124 0.000 0.966 389 K CB -0.419 32.166 32.500 0.140 0.000 0.759 389 K HN 0.459 nan 8.250 nan 0.000 0.454 390 I N 0.202 120.823 120.570 0.086 0.000 3.309 390 I HA 0.122 4.292 4.170 0.000 0.000 0.287 390 I C 1.337 177.400 176.117 -0.092 0.000 1.221 390 I CA -0.263 61.011 61.300 -0.042 0.000 1.575 390 I CB 0.147 38.145 38.000 -0.004 0.000 1.254 390 I HN 0.116 nan 8.210 nan 0.000 0.600 391 Q N 3.314 123.089 119.800 -0.042 0.000 1.965 391 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 391 Q C 2.259 178.215 176.000 -0.072 0.000 0.981 391 Q CA 2.685 58.464 55.803 -0.039 0.000 0.834 391 Q CB -0.331 28.413 28.738 0.008 0.000 0.900 391 Q HN 0.700 nan 8.270 nan 0.000 0.426 392 A N -0.176 122.596 122.820 -0.080 0.000 2.178 392 A HA -0.073 4.247 4.320 0.000 0.000 0.218 392 A C 1.841 179.325 177.584 -0.167 0.000 1.157 392 A CA 1.074 53.065 52.037 -0.078 0.000 0.689 392 A CB -0.538 18.476 19.000 0.023 0.000 0.787 392 A HN 0.443 nan 8.150 nan 0.000 0.465 393 L N -0.464 120.566 121.223 -0.320 0.000 2.418 393 L HA 0.046 4.386 4.340 0.000 0.000 0.218 393 L C 1.314 178.149 176.870 -0.059 0.000 1.125 393 L CA 1.213 55.894 54.840 -0.265 0.000 0.835 393 L CB -0.005 41.808 42.059 -0.410 0.000 0.953 393 L HN 0.608 nan 8.230 nan 0.000 0.454 394 c N -0.248 118.337 118.600 -0.025 0.000 2.987 394 c HA 0.690 5.261 4.570 0.000 0.000 0.262 394 c C -0.269 173.843 174.090 0.038 0.000 1.531 394 c CA -0.601 55.771 56.329 0.072 0.000 1.571 394 c CB -1.470 41.121 42.510 0.135 0.000 2.381 394 c HN 0.571 nan 8.230 nan 0.000 0.519 395 E N 0.434 120.647 120.200 0.022 0.000 2.522 395 E HA 0.309 4.659 4.350 0.000 0.000 0.315 395 E C -0.900 175.710 176.600 0.017 0.000 0.917 395 E CA -0.733 55.677 56.400 0.016 0.000 0.796 395 E CB 0.005 29.705 29.700 0.001 0.000 1.323 395 E HN 0.199 nan 8.360 nan 0.000 0.397 396 N N 1.632 120.345 118.700 0.022 0.000 2.753 396 N HA -0.101 4.639 4.740 0.000 0.000 0.252 396 N C -2.543 172.985 175.510 0.030 0.000 1.071 396 N CA 0.823 53.886 53.050 0.023 0.000 0.690 396 N CB -1.322 37.177 38.487 0.019 0.000 0.906 396 N HN 0.556 nan 8.380 nan 0.000 0.552 397 P HA 0.034 nan 4.420 nan 0.000 0.278 397 P C 0.240 177.583 177.300 0.071 0.000 1.268 397 P CA 0.236 63.373 63.100 0.062 0.000 0.813 397 P CB 0.402 32.139 31.700 0.060 0.000 1.180 398 E N -3.023 117.246 120.200 0.114 0.000 2.835 398 E HA 0.138 4.488 4.350 0.000 0.000 0.183 398 E C -1.236 175.486 176.600 0.203 0.000 0.934 398 E CA -0.174 56.293 56.400 0.111 0.000 1.324 398 E CB 0.394 30.135 29.700 0.068 0.000 1.038 398 E HN 0.320 nan 8.360 nan 0.000 0.481 399 W N 0.828 122.114 121.300 -0.023 0.000 2.957 399 W HA 0.612 5.272 4.660 0.000 0.000 0.336 399 W C 0.532 177.000 176.519 -0.086 0.000 1.087 399 W CA -0.726 56.591 57.345 -0.046 0.000 1.235 399 W CB 0.841 30.268 29.460 -0.055 0.000 1.399 399 W HN -0.029 nan 8.180 nan 0.000 0.480 400 A N 6.760 129.606 122.820 0.044 0.000 1.849 400 A HA -0.145 4.175 4.320 0.000 0.000 0.216 400 A C -0.552 176.687 177.584 -0.574 0.000 1.225 400 A CA 2.726 54.632 52.037 -0.219 0.000 0.653 400 A CB -1.953 17.010 19.000 -0.062 0.000 0.844 400 A HN 0.539 nan 8.150 nan 0.000 0.453 401 P HA -0.251 nan 4.420 nan 0.000 0.229 401 P C 1.417 178.290 177.300 -0.712 0.000 1.147 401 P CA 1.964 64.383 63.100 -1.136 0.000 0.949 401 P CB -0.279 30.286 31.700 -1.893 0.000 0.786 402 L N -1.595 119.214 121.223 -0.690 0.000 2.141 402 L HA -0.159 4.181 4.340 0.000 0.000 0.209 402 L C 2.329 179.077 176.870 -0.203 0.000 1.094 402 L CA 1.524 56.136 54.840 -0.380 0.000 0.763 402 L CB -0.769 41.154 42.059 -0.227 0.000 0.908 402 L HN 0.005 nan 8.230 nan 0.000 0.437 403 K N -0.055 120.238 120.400 -0.178 0.000 2.097 403 K HA -0.195 4.125 4.320 0.000 0.000 0.205 403 K C 1.412 177.958 176.600 -0.090 0.000 1.050 403 K CA 1.476 57.709 56.287 -0.089 0.000 0.938 403 K CB -0.186 32.276 32.500 -0.064 0.000 0.718 403 K HN 0.132 nan 8.250 nan 0.000 0.442 404 D N 0.584 120.901 120.400 -0.139 0.000 2.352 404 D HA -0.063 4.577 4.640 0.000 0.000 0.232 404 D C -0.405 175.837 176.300 -0.097 0.000 1.055 404 D CA 0.228 54.165 54.000 -0.105 0.000 0.891 404 D CB -0.062 40.670 40.800 -0.114 0.000 0.897 404 D HN 0.107 nan 8.370 nan 0.000 0.529 405 N N 0.591 119.227 118.700 -0.107 0.000 2.776 405 N HA -0.181 4.560 4.740 0.000 0.000 0.250 405 N C -0.787 174.654 175.510 -0.116 0.000 1.112 405 N CA 0.517 53.526 53.050 -0.069 0.000 0.733 405 N CB -0.803 37.678 38.487 -0.011 0.000 1.097 405 N HN 0.318 nan 8.380 nan 0.000 0.558 406 R N 0.590 120.964 120.500 -0.210 0.000 2.532 406 R HA 0.508 4.848 4.340 0.000 0.000 0.295 406 R C 0.586 176.693 176.300 -0.321 0.000 0.968 406 R CA -0.649 55.326 56.100 -0.209 0.000 0.916 406 R CB 1.070 31.258 30.300 -0.186 0.000 1.124 406 R HN 0.143 nan 8.270 nan 0.000 0.463 407 I N 5.185 125.619 120.570 -0.227 0.000 2.291 407 I HA 0.195 4.365 4.170 0.000 0.000 0.290 407 I C -1.899 174.166 176.117 -0.086 0.000 1.050 407 I CA -1.931 59.221 61.300 -0.246 0.000 1.245 407 I CB 1.284 39.196 38.000 -0.147 0.000 1.405 407 I HN 0.142 nan 8.210 nan 0.000 0.478 408 P HA 0.034 nan 4.420 nan 0.000 0.269 408 P C -0.552 176.719 177.300 -0.050 0.000 1.217 408 P CA -0.023 62.989 63.100 -0.147 0.000 0.783 408 P CB 0.748 32.317 31.700 -0.218 0.000 0.898 409 S N 0.810 116.437 115.700 -0.123 0.000 2.599 409 S HA 0.476 4.946 4.470 0.000 0.000 0.287 409 S C -1.366 173.098 174.600 -0.226 0.000 1.105 409 S CA -0.669 57.395 58.200 -0.228 0.000 0.899 409 S CB 0.453 63.371 63.200 -0.470 0.000 1.100 409 S HN 0.219 nan 8.310 nan 0.000 0.482 410 Y N 2.121 122.438 120.300 0.030 0.000 2.620 410 Y HA 0.364 4.914 4.550 0.000 0.000 0.352 410 Y C 1.330 177.313 175.900 0.138 0.000 1.140 410 Y CA 0.207 58.373 58.100 0.110 0.000 1.529 410 Y CB 0.103 38.645 38.460 0.137 0.000 1.321 410 Y HN 0.748 nan 8.280 nan 0.000 0.501 411 G N 1.441 110.333 108.800 0.154 0.000 2.476 411 G HA2 0.520 4.480 3.960 0.000 0.000 0.286 411 G HA3 0.520 4.480 3.960 0.000 0.000 0.286 411 G C -1.182 173.786 174.900 0.113 0.000 1.177 411 G CA -0.493 44.652 45.100 0.075 0.000 0.870 411 G HN 0.320 nan 8.290 nan 0.000 0.528 412 V N 1.815 121.753 119.914 0.040 0.000 2.532 412 V HA 0.238 4.358 4.120 0.000 0.000 0.294 412 V C -0.900 175.203 176.094 0.015 0.000 1.036 412 V CA -0.690 61.645 62.300 0.058 0.000 0.876 412 V CB 1.323 33.222 31.823 0.128 0.000 1.012 412 V HN 0.519 nan 8.190 nan 0.000 0.432 413 L N 4.069 125.313 121.223 0.035 0.000 2.292 413 L HA 0.755 5.095 4.340 0.000 0.000 0.284 413 L C 0.449 177.403 176.870 0.139 0.000 1.065 413 L CA 0.576 55.431 54.840 0.025 0.000 0.806 413 L CB 1.517 43.543 42.059 -0.056 0.000 1.175 413 L HN 0.718 nan 8.230 nan 0.000 0.431 414 S N 1.577 117.332 115.700 0.092 0.000 2.569 414 S HA 0.897 5.367 4.470 0.000 0.000 0.280 414 S C -0.972 173.682 174.600 0.090 0.000 1.111 414 S CA -0.773 57.491 58.200 0.107 0.000 0.887 414 S CB 2.429 65.685 63.200 0.094 0.000 1.095 414 S HN 0.209 nan 8.310 nan 0.000 0.476 415 V N 1.368 121.339 119.914 0.096 0.000 2.686 415 V HA 0.439 4.559 4.120 0.000 0.000 0.306 415 V C -1.161 174.952 176.094 0.033 0.000 1.065 415 V CA -0.776 61.566 62.300 0.070 0.000 0.894 415 V CB 2.042 33.939 31.823 0.123 0.000 1.004 415 V HN 0.919 nan 8.190 nan 0.000 0.424 416 D N 4.524 124.935 120.400 0.018 0.000 2.428 416 D HA 0.306 4.946 4.640 0.000 0.000 0.221 416 D C 0.237 176.539 176.300 0.004 0.000 1.123 416 D CA -0.423 53.581 54.000 0.007 0.000 0.869 416 D CB 1.549 42.350 40.800 0.002 0.000 1.032 416 D HN 0.499 nan 8.370 nan 0.000 0.506 417 L N 1.504 122.727 121.223 0.000 0.000 2.888 417 L HA 0.330 4.670 4.340 0.000 0.000 0.237 417 L C 1.292 178.159 176.870 -0.006 0.000 1.288 417 L CA -0.232 54.606 54.840 -0.003 0.000 1.110 417 L CB -0.110 41.946 42.059 -0.005 0.000 1.441 417 L HN 0.015 nan 8.230 nan 0.000 0.474 418 S N 0.328 116.026 115.700 -0.004 0.000 2.425 418 S HA 0.236 4.706 4.470 0.000 0.000 0.225 418 S C 1.108 175.706 174.600 -0.004 0.000 1.024 418 S CA 0.873 59.070 58.200 -0.004 0.000 0.951 418 S CB -0.201 62.997 63.200 -0.004 0.000 0.796 418 S HN 0.568 nan 8.310 nan 0.000 0.498 419 L N -0.201 121.020 121.223 -0.003 0.000 4.696 419 L HA -0.181 4.159 4.340 0.000 0.000 0.398 419 L C 0.994 177.863 176.870 -0.002 0.000 0.971 419 L CA 0.840 55.679 54.840 -0.002 0.000 1.427 419 L CB -2.341 39.717 42.059 -0.002 0.000 1.965 419 L HN 0.175 nan 8.230 nan 0.000 0.593 420 T N -1.482 113.070 114.554 -0.003 0.000 3.057 420 T HA 0.274 4.624 4.350 0.000 0.000 0.254 420 T C 0.892 175.589 174.700 -0.004 0.000 1.094 420 T CA 0.826 62.923 62.100 -0.004 0.000 1.088 420 T CB 0.326 69.190 68.868 -0.006 0.000 0.934 420 T HN 0.400 nan 8.240 nan 0.000 0.497 421 V N -0.759 119.152 119.914 -0.004 0.000 3.352 421 V HA 0.584 4.704 4.120 0.000 0.000 0.299 421 V C -0.998 175.095 176.094 -0.001 0.000 1.228 421 V CA -1.342 60.955 62.300 -0.004 0.000 1.017 421 V CB 1.392 33.211 31.823 -0.006 0.000 1.237 421 V HN 0.080 nan 8.190 nan 0.000 0.472 422 E N 1.400 121.600 120.200 0.001 0.000 2.081 422 E HA 0.426 4.776 4.350 0.000 0.000 0.281 422 E C -0.913 175.690 176.600 0.006 0.000 0.986 422 E CA -0.516 55.887 56.400 0.005 0.000 0.796 422 E CB 1.422 31.125 29.700 0.006 0.000 1.085 422 E HN 0.530 nan 8.360 nan 0.000 0.398 423 L N 4.210 125.437 121.223 0.008 0.000 2.810 423 L HA -0.120 4.220 4.340 0.000 0.000 0.279 423 L C 0.468 177.343 176.870 0.008 0.000 1.144 423 L CA 1.012 55.856 54.840 0.007 0.000 0.998 423 L CB -0.559 41.505 42.059 0.007 0.000 1.342 423 L HN 0.489 nan 8.230 nan 0.000 0.473 424 K N 4.226 124.626 120.400 0.000 0.000 2.551 424 K HA 0.538 4.858 4.320 0.000 0.000 0.269 424 K C -1.173 175.411 176.600 -0.026 0.000 0.949 424 K CA -0.808 55.474 56.287 -0.008 0.000 0.849 424 K CB 1.730 34.227 32.500 -0.005 0.000 1.411 424 K HN 0.381 nan 8.250 nan 0.000 0.432 425 I N 3.924 124.457 120.570 -0.063 0.000 2.310 425 I HA 0.233 4.403 4.170 0.000 0.000 0.287 425 I C 0.034 176.096 176.117 -0.091 0.000 1.073 425 I CA -0.688 60.551 61.300 -0.101 0.000 1.216 425 I CB 0.988 38.832 38.000 -0.261 0.000 1.415 425 I HN 0.372 nan 8.210 nan 0.000 0.480 426 K N 4.462 124.835 120.400 -0.045 0.000 2.319 426 K HA 0.368 4.688 4.320 0.000 0.000 0.265 426 K C -0.613 175.952 176.600 -0.057 0.000 1.000 426 K CA -0.220 56.042 56.287 -0.042 0.000 0.943 426 K CB 1.270 33.759 32.500 -0.019 0.000 0.950 426 K HN 0.362 nan 8.250 nan 0.000 0.485 427 I N 1.156 121.684 120.570 -0.070 0.000 2.498 427 I HA 0.429 4.599 4.170 0.000 0.000 0.290 427 I C -1.419 174.628 176.117 -0.117 0.000 1.032 427 I CA -0.216 61.030 61.300 -0.091 0.000 1.073 427 I CB 1.711 39.650 38.000 -0.102 0.000 1.251 427 I HN 0.696 nan 8.210 nan 0.000 0.426 428 A N 4.439 127.162 122.820 -0.161 0.000 2.469 428 A HA 0.939 5.259 4.320 0.000 0.000 0.299 428 A C -1.131 176.227 177.584 -0.378 0.000 1.098 428 A CA -0.530 51.317 52.037 -0.317 0.000 0.737 428 A CB 1.818 20.562 19.000 -0.425 0.000 1.312 428 A HN 0.666 nan 8.150 nan 0.000 0.414 429 S N -0.921 114.478 115.700 -0.503 0.000 2.533 429 S HA 0.764 5.234 4.470 0.000 0.000 0.271 429 S C -0.493 174.000 174.600 -0.178 0.000 1.143 429 S CA 0.195 58.218 58.200 -0.296 0.000 0.891 429 S CB 1.589 64.666 63.200 -0.204 0.000 1.105 429 S HN 2.061 nan 8.310 nan 0.000 0.468 430 G N 2.055 111.030 108.800 0.291 0.000 2.690 430 G HA2 0.684 4.644 3.960 0.000 0.000 0.293 430 G HA3 0.684 4.644 3.960 0.000 0.000 0.293 430 G C -1.674 173.325 174.900 0.166 0.000 1.399 430 G CA -0.621 44.759 45.100 0.468 0.000 0.890 430 G HN 0.529 nan 8.290 nan 0.000 0.485 431 F N 0.030 120.168 119.950 0.314 0.000 2.377 431 F HA 0.715 5.242 4.527 0.000 0.000 0.328 431 F C 1.138 177.131 175.800 0.322 0.000 1.094 431 F CA 0.913 59.074 58.000 0.269 0.000 1.093 431 F CB 2.268 41.370 39.000 0.169 0.000 1.214 431 F HN 0.775 nan 8.300 nan 0.000 0.518 432 G N 0.996 110.176 108.800 0.632 0.000 2.578 432 G HA2 0.413 4.373 3.960 0.000 0.000 0.302 432 G HA3 0.413 4.373 3.960 0.000 0.000 0.302 432 G C -3.158 172.079 174.900 0.562 0.000 1.243 432 G CA -1.073 44.341 45.100 0.524 0.000 0.843 432 G HN 0.237 nan 8.290 nan 0.000 0.486 433 P HA 0.234 nan 4.420 nan 0.000 0.258 433 P C -0.070 177.452 177.300 0.369 0.000 1.172 433 P CA -0.266 63.092 63.100 0.430 0.000 0.762 433 P CB 0.240 32.146 31.700 0.345 0.000 0.764 434 L N 5.069 126.448 121.223 0.260 0.000 2.776 434 L HA -0.140 4.200 4.340 0.000 0.000 0.283 434 L C 0.624 177.574 176.870 0.133 0.000 1.194 434 L CA 1.114 56.056 54.840 0.171 0.000 0.947 434 L CB -0.967 41.203 42.059 0.185 0.000 1.255 434 L HN 0.352 nan 8.230 nan 0.000 0.481 435 I N 3.509 124.108 120.570 0.049 0.000 2.337 435 I HA 0.107 4.277 4.170 0.000 0.000 0.291 435 I C 1.155 177.385 176.117 0.189 0.000 1.046 435 I CA 0.002 61.327 61.300 0.042 0.000 1.324 435 I CB 0.767 38.738 38.000 -0.049 0.000 1.409 435 I HN 0.769 nan 8.210 nan 0.000 0.494 436 T N 1.030 115.680 114.554 0.161 0.000 3.044 436 T HA 0.228 4.578 4.350 0.000 0.000 0.260 436 T C -0.004 174.917 174.700 0.368 0.000 1.019 436 T CA -0.147 62.124 62.100 0.284 0.000 0.921 436 T CB -0.304 68.695 68.868 0.217 0.000 1.053 436 T HN 0.771 nan 8.240 nan 0.000 0.533 437 H N -2.580 116.445 119.070 -0.075 0.000 3.060 437 H HA 0.586 5.142 4.556 0.000 0.000 0.330 437 H C -0.557 174.051 175.328 -1.200 0.000 1.305 437 H CA -0.984 54.684 56.048 -0.633 0.000 1.209 437 H CB 0.860 30.459 29.762 -0.272 0.000 1.913 437 H HN 0.106 nan 8.280 nan 0.000 0.534 438 G N 0.727 108.596 108.800 -1.551 0.000 3.986 438 G HA2 0.383 4.343 3.960 0.000 0.000 0.343 438 G HA3 0.383 4.343 3.960 0.000 0.000 0.343 438 G C -0.290 174.372 174.900 -0.397 0.000 1.413 438 G CA -0.346 44.161 45.100 -0.988 0.000 1.143 438 G HN 0.548 nan 8.290 nan 0.000 0.488 439 S N 0.022 115.642 115.700 -0.134 0.000 2.548 439 S HA 0.515 4.985 4.470 0.000 0.000 0.215 439 S C 1.162 175.705 174.600 -0.096 0.000 0.976 439 S CA 0.353 58.523 58.200 -0.050 0.000 0.908 439 S CB 0.499 63.736 63.200 0.060 0.000 0.781 439 S HN 1.314 nan 8.310 nan 0.000 0.519 440 G N 0.831 109.543 108.800 -0.148 0.000 2.369 440 G HA2 0.335 4.295 3.960 0.000 0.000 0.307 440 G HA3 0.335 4.295 3.960 0.000 0.000 0.307 440 G C -1.695 173.142 174.900 -0.104 0.000 1.327 440 G CA -0.841 44.121 45.100 -0.229 0.000 0.963 440 G HN 0.147 nan 8.290 nan 0.000 0.590 441 M N 1.334 120.887 119.600 -0.077 0.000 2.331 441 M HA 0.333 4.813 4.480 0.000 0.000 0.228 441 M C -2.070 174.330 176.300 0.167 0.000 0.986 441 M CA -0.645 54.740 55.300 0.141 0.000 0.972 441 M CB 1.383 34.157 32.600 0.290 0.000 2.359 441 M HN 0.542 nan 8.290 nan 0.000 0.459 442 D N 4.794 125.269 120.400 0.126 0.000 2.198 442 D HA 0.553 5.194 4.640 0.000 0.000 0.247 442 D C -0.909 175.357 176.300 -0.057 0.000 1.010 442 D CA -0.246 53.764 54.000 0.017 0.000 0.880 442 D CB 2.608 43.415 40.800 0.010 0.000 1.209 442 D HN 0.561 nan 8.370 nan 0.000 0.451 443 L N 2.018 123.087 121.223 -0.257 0.000 2.322 443 L HA 0.409 4.749 4.340 0.000 0.000 0.281 443 L C -1.175 175.471 176.870 -0.374 0.000 1.014 443 L CA -0.728 53.990 54.840 -0.204 0.000 0.815 443 L CB 0.897 42.805 42.059 -0.252 0.000 1.247 443 L HN 0.316 nan 8.230 nan 0.000 0.421 444 Y N 1.486 121.907 120.300 0.202 0.000 2.545 444 Y HA 0.384 4.934 4.550 0.000 0.000 0.348 444 Y C -0.315 175.779 175.900 0.324 0.000 1.002 444 Y CA -1.152 57.094 58.100 0.244 0.000 1.039 444 Y CB 1.810 40.421 38.460 0.252 0.000 1.271 444 Y HN 0.416 nan 8.280 nan 0.000 0.467 445 K N 0.473 121.106 120.400 0.389 0.000 2.144 445 K HA 0.724 5.044 4.320 0.000 0.000 0.270 445 K C -0.345 176.303 176.600 0.080 0.000 1.005 445 K CA -0.719 55.642 56.287 0.123 0.000 0.932 445 K CB 1.325 33.865 32.500 0.067 0.000 1.021 445 K HN 0.646 nan 8.250 nan 0.000 0.462 446 S N 0.578 116.146 115.700 -0.220 0.000 2.766 446 S HA 0.241 4.711 4.470 0.000 0.000 0.307 446 S C 0.519 174.994 174.600 -0.208 0.000 1.121 446 S CA -1.026 57.057 58.200 -0.194 0.000 0.980 446 S CB 1.018 63.803 63.200 -0.692 0.000 1.159 446 S HN 0.628 nan 8.310 nan 0.000 0.546 447 N N 0.798 119.352 118.700 -0.245 0.000 2.309 447 N HA -0.061 4.679 4.740 0.000 0.000 0.182 447 N C -0.135 175.200 175.510 -0.292 0.000 1.018 447 N CA 0.907 53.800 53.050 -0.262 0.000 0.876 447 N CB -0.588 37.727 38.487 -0.287 0.000 0.972 447 N HN 0.628 nan 8.380 nan 0.000 0.434 448 H N 1.252 120.224 119.070 -0.162 0.000 2.819 448 H HA 0.085 4.641 4.556 0.000 0.000 0.303 448 H C 0.940 176.151 175.328 -0.195 0.000 1.058 448 H CA -0.121 55.825 56.048 -0.170 0.000 1.471 448 H CB 0.495 30.123 29.762 -0.224 0.000 1.480 448 H HN 0.069 nan 8.280 nan 0.000 0.517 449 N N 2.325 121.017 118.700 -0.013 0.000 2.635 449 N HA -0.118 4.622 4.740 0.000 0.000 0.191 449 N C 0.121 175.618 175.510 -0.023 0.000 1.155 449 N CA 0.494 53.520 53.050 -0.039 0.000 0.927 449 N CB 0.358 38.843 38.487 -0.003 0.000 0.976 449 N HN 0.589 nan 8.380 nan 0.000 0.448 450 N N -1.066 117.618 118.700 -0.026 0.000 2.166 450 N HA 0.047 4.787 4.740 0.000 0.000 0.222 450 N C -0.139 175.363 175.510 -0.013 0.000 1.282 450 N CA 0.025 53.159 53.050 0.140 0.000 0.890 450 N CB 1.217 39.820 38.487 0.193 0.000 1.114 450 N HN -0.118 nan 8.380 nan 0.000 0.494 451 V N 1.546 121.314 119.914 -0.244 0.000 2.644 451 V HA 0.350 4.470 4.120 0.000 0.000 0.295 451 V C -0.787 174.876 176.094 -0.719 0.000 1.053 451 V CA -0.317 61.752 62.300 -0.385 0.000 0.987 451 V CB 0.768 32.374 31.823 -0.362 0.000 1.006 451 V HN 0.043 nan 8.190 nan 0.000 0.472 452 Y N 0.263 120.295 120.300 -0.447 0.000 2.425 452 Y HA 0.454 5.004 4.550 0.000 0.000 0.344 452 Y C -0.527 175.167 175.900 -0.343 0.000 0.969 452 Y CA -0.809 57.057 58.100 -0.391 0.000 1.052 452 Y CB 1.657 39.901 38.460 -0.360 0.000 1.215 452 Y HN 0.643 nan 8.280 nan 0.000 0.451 453 W N 5.370 126.712 121.300 0.071 0.000 2.388 453 W HA 0.445 5.105 4.660 0.000 0.000 0.308 453 W C -0.454 176.115 176.519 0.084 0.000 1.263 453 W CA -0.405 56.956 57.345 0.027 0.000 1.286 453 W CB 0.612 30.105 29.460 0.055 0.000 1.294 453 W HN 0.268 nan 8.180 nan 0.000 0.493 454 L N 6.226 127.589 121.223 0.234 0.000 2.259 454 L HA 0.428 4.768 4.340 0.000 0.000 0.288 454 L C 0.553 177.539 176.870 0.194 0.000 1.051 454 L CA -0.212 54.719 54.840 0.151 0.000 0.824 454 L CB 0.397 42.460 42.059 0.006 0.000 1.206 454 L HN 0.396 nan 8.230 nan 0.000 0.429 455 T N 2.802 117.504 114.554 0.247 0.000 2.929 455 T HA 0.676 5.026 4.350 0.000 0.000 0.284 455 T C -0.299 174.511 174.700 0.184 0.000 1.014 455 T CA -0.660 61.571 62.100 0.218 0.000 1.051 455 T CB 1.638 70.671 68.868 0.274 0.000 1.028 455 T HN 0.446 nan 8.240 nan 0.000 0.485 456 I N 2.557 123.214 120.570 0.145 0.000 2.534 456 I HA 0.369 4.539 4.170 0.000 0.000 0.288 456 I C -2.629 173.553 176.117 0.109 0.000 1.077 456 I CA -2.865 58.502 61.300 0.111 0.000 1.051 456 I CB 2.623 40.674 38.000 0.085 0.000 1.234 456 I HN 0.431 nan 8.210 nan 0.000 0.425 457 P HA 0.102 nan 4.420 nan 0.000 0.268 457 P C -2.512 174.860 177.300 0.120 0.000 1.208 457 P CA -0.765 62.394 63.100 0.099 0.000 0.777 457 P CB -0.117 31.632 31.700 0.082 0.000 0.875 458 P HA 0.115 nan 4.420 nan 0.000 0.271 458 P C -0.242 176.971 177.300 -0.145 0.000 1.218 458 P CA 0.173 63.248 63.100 -0.042 0.000 0.780 458 P CB 0.176 31.816 31.700 -0.101 0.000 0.901 459 M N 4.647 124.071 119.600 -0.294 0.000 2.435 459 M HA 0.143 4.623 4.480 0.000 0.000 0.344 459 M C 0.257 176.402 176.300 -0.258 0.000 1.329 459 M CA 0.103 55.060 55.300 -0.572 0.000 1.320 459 M CB -1.934 30.156 32.600 -0.850 0.000 1.309 459 M HN 0.395 nan 8.290 nan 0.000 0.451 460 K N 2.098 122.382 120.400 -0.193 0.000 1.867 460 K HA -0.323 3.997 4.320 0.000 0.000 0.140 460 K C 0.406 176.945 176.600 -0.100 0.000 1.408 460 K CA 2.268 58.482 56.287 -0.122 0.000 0.461 460 K CB -0.917 31.521 32.500 -0.103 0.000 0.594 460 K HN 0.893 nan 8.250 nan 0.000 0.888 461 N N 1.154 119.808 118.700 -0.077 0.000 2.279 461 N HA 0.173 4.913 4.740 0.000 0.000 0.226 461 N C 0.921 176.399 175.510 -0.055 0.000 1.126 461 N CA -0.146 52.858 53.050 -0.075 0.000 0.846 461 N CB 0.126 38.572 38.487 -0.068 0.000 1.050 461 N HN 0.237 nan 8.380 nan 0.000 0.502 462 L N -0.639 120.570 121.223 -0.024 0.000 2.515 462 L HA 0.481 4.821 4.340 0.000 0.000 0.223 462 L C 0.520 177.463 176.870 0.121 0.000 1.079 462 L CA -0.101 54.785 54.840 0.076 0.000 0.857 462 L CB 0.250 42.405 42.059 0.159 0.000 1.050 462 L HN 0.248 nan 8.230 nan 0.000 0.476 463 A N 0.323 123.162 122.820 0.032 0.000 2.582 463 A HA 0.498 4.818 4.320 0.000 0.000 0.297 463 A C -1.383 176.187 177.584 -0.022 0.000 1.059 463 A CA -0.561 51.508 52.037 0.054 0.000 0.705 463 A CB 1.018 20.104 19.000 0.143 0.000 1.279 463 A HN -0.013 nan 8.150 nan 0.000 0.404 464 L N 1.922 123.111 121.223 -0.058 0.000 2.475 464 L HA 0.662 5.002 4.340 0.000 0.000 0.253 464 L C 1.321 178.135 176.870 -0.093 0.000 1.198 464 L CA 0.771 55.508 54.840 -0.170 0.000 0.814 464 L CB 0.747 42.569 42.059 -0.394 0.000 1.134 464 L HN 1.073 nan 8.230 nan 0.000 0.478 465 G N 1.145 109.857 108.800 -0.147 0.000 2.647 465 G HA2 0.382 4.342 3.960 0.000 0.000 0.271 465 G HA3 0.382 4.342 3.960 0.000 0.000 0.271 465 G C -1.006 173.924 174.900 0.050 0.000 1.300 465 G CA -0.400 44.686 45.100 -0.022 0.000 0.997 465 G HN 0.570 nan 8.290 nan 0.000 0.533 466 V N -0.002 119.988 119.914 0.126 0.000 2.656 466 V HA 0.429 4.549 4.120 0.000 0.000 0.307 466 V C -0.242 175.954 176.094 0.169 0.000 1.051 466 V CA -0.461 61.960 62.300 0.202 0.000 0.893 466 V CB 1.920 33.855 31.823 0.187 0.000 0.999 466 V HN 0.565 nan 8.190 nan 0.000 0.426 467 I N 4.408 125.085 120.570 0.177 0.000 2.502 467 I HA 0.395 4.565 4.170 0.000 0.000 0.276 467 I C -0.116 176.108 176.117 0.179 0.000 1.057 467 I CA -0.071 61.298 61.300 0.116 0.000 1.163 467 I CB 0.768 38.752 38.000 -0.026 0.000 1.288 467 I HN 0.688 nan 8.210 nan 0.000 0.479 468 N N 2.853 121.642 118.700 0.148 0.000 2.485 468 N HA 0.584 5.324 4.740 0.000 0.000 0.280 468 N C -0.421 175.141 175.510 0.086 0.000 1.205 468 N CA -0.753 52.349 53.050 0.087 0.000 0.959 468 N CB 1.615 40.042 38.487 -0.100 0.000 1.206 468 N HN 0.389 nan 8.380 nan 0.000 0.545 469 T N -0.887 113.647 114.554 -0.033 0.000 2.779 469 T HA 0.517 4.867 4.350 0.000 0.000 0.280 469 T C -0.726 173.834 174.700 -0.233 0.000 0.987 469 T CA -0.787 61.202 62.100 -0.184 0.000 0.966 469 T CB 0.857 69.535 68.868 -0.317 0.000 0.933 469 T HN 0.237 nan 8.240 nan 0.000 0.442 470 L N 2.921 123.998 121.223 -0.243 0.000 2.317 470 L HA 0.726 5.066 4.340 0.000 0.000 0.281 470 L C -0.542 176.185 176.870 -0.239 0.000 1.024 470 L CA -0.317 54.353 54.840 -0.284 0.000 0.810 470 L CB 1.157 43.060 42.059 -0.260 0.000 1.240 470 L HN 0.885 nan 8.230 nan 0.000 0.427 471 E N 4.104 124.180 120.200 -0.208 0.000 2.356 471 E HA 0.277 4.627 4.350 0.000 0.000 0.275 471 E C -0.974 175.789 176.600 0.271 0.000 0.904 471 E CA -0.588 55.832 56.400 0.034 0.000 0.757 471 E CB 0.884 30.588 29.700 0.007 0.000 1.232 471 E HN 0.998 nan 8.360 nan 0.000 0.442 472 W N 1.712 123.065 121.300 0.087 0.000 2.396 472 W HA 0.331 4.991 4.660 0.000 0.000 0.216 472 W C 0.764 177.369 176.519 0.144 0.000 0.949 472 W CA -0.365 57.110 57.345 0.217 0.000 1.168 472 W CB -0.205 29.477 29.460 0.370 0.000 0.829 472 W HN 0.294 nan 8.180 nan 0.000 0.663 473 I N 2.405 122.959 120.570 -0.027 0.000 2.068 473 I HA -0.239 3.931 4.170 0.000 0.000 0.238 473 I C -0.080 175.974 176.117 -0.106 0.000 1.046 473 I CA 1.915 62.989 61.300 -0.377 0.000 1.306 473 I CB -1.830 35.974 38.000 -0.327 0.000 1.023 473 I HN -0.072 nan 8.210 nan 0.000 0.399 474 P HA -0.171 nan 4.420 nan 0.000 0.202 474 P C 1.683 179.017 177.300 0.057 0.000 1.149 474 P CA 1.289 64.403 63.100 0.024 0.000 0.931 474 P CB -0.041 31.684 31.700 0.042 0.000 0.762 475 R N -2.256 118.315 120.500 0.117 0.000 2.276 475 R HA 0.200 4.540 4.340 0.000 0.000 0.195 475 R C -0.557 175.935 176.300 0.319 0.000 0.908 475 R CA -0.007 56.188 56.100 0.157 0.000 1.083 475 R CB 0.397 30.774 30.300 0.129 0.000 1.182 475 R HN 0.246 nan 8.270 nan 0.000 0.608 476 F N 0.458 120.482 119.950 0.124 0.000 2.188 476 F HA 0.025 4.552 4.527 0.000 0.000 0.341 476 F C -1.930 173.939 175.800 0.114 0.000 1.294 476 F CA -0.377 57.725 58.000 0.171 0.000 0.996 476 F CB -0.355 38.744 39.000 0.165 0.000 4.003 476 F HN 0.018 nan 8.300 nan 0.000 0.256 477 K N 5.201 125.245 120.400 -0.593 0.000 2.557 477 K HA 0.800 5.120 4.320 0.000 0.000 0.261 477 K C -2.141 174.130 176.600 -0.549 0.000 0.932 477 K CA -0.600 55.409 56.287 -0.464 0.000 0.829 477 K CB 2.304 34.715 32.500 -0.148 0.000 1.358 477 K HN 0.554 nan 8.250 nan 0.000 0.430 478 V N 3.838 123.497 119.914 -0.426 0.000 2.325 478 V HA 0.467 4.587 4.120 0.000 0.000 0.280 478 V C -0.944 175.023 176.094 -0.212 0.000 1.016 478 V CA -0.565 61.493 62.300 -0.403 0.000 0.818 478 V CB 1.255 32.733 31.823 -0.576 0.000 1.019 478 V HN 0.832 nan 8.190 nan 0.000 0.434 479 S N 7.511 123.117 115.700 -0.156 0.000 2.549 479 S HA 0.665 5.135 4.470 0.000 0.000 0.297 479 S C -2.534 172.039 174.600 -0.045 0.000 1.115 479 S CA -1.490 56.678 58.200 -0.053 0.000 1.059 479 S CB 2.001 65.186 63.200 -0.025 0.000 1.046 479 S HN 0.551 nan 8.310 nan 0.000 0.506 480 P HA 0.078 nan 4.420 nan 0.000 0.274 480 P C -0.650 176.681 177.300 0.052 0.000 1.264 480 P CA 0.095 63.139 63.100 -0.093 0.000 0.795 480 P CB 0.455 31.925 31.700 -0.383 0.000 1.064 481 Y N -1.550 118.679 120.300 -0.119 0.000 2.592 481 Y HA 0.358 4.908 4.550 0.000 0.000 0.309 481 Y C -0.722 175.056 175.900 -0.203 0.000 0.928 481 Y CA 0.143 58.196 58.100 -0.078 0.000 0.941 481 Y CB 0.590 39.105 38.460 0.091 0.000 1.422 481 Y HN 0.126 nan 8.280 nan 0.000 0.579 482 L N -0.175 120.914 121.223 -0.225 0.000 2.643 482 L HA 0.251 4.591 4.340 0.000 0.000 0.256 482 L C -0.889 175.652 176.870 -0.549 0.000 0.931 482 L CA -0.790 53.657 54.840 -0.656 0.000 0.895 482 L CB 1.767 43.234 42.059 -0.986 0.000 1.430 482 L HN 0.073 nan 8.230 nan 0.000 0.419 483 F N -0.396 119.517 119.950 -0.061 0.000 2.871 483 F HA -0.217 4.310 4.527 0.000 0.000 0.326 483 F C 0.671 176.475 175.800 0.007 0.000 0.675 483 F CA 1.232 59.212 58.000 -0.033 0.000 1.188 483 F CB -1.857 37.109 39.000 -0.057 0.000 1.567 483 F HN 0.573 nan 8.300 nan 0.000 0.325 484 T N 1.254 115.845 114.554 0.061 0.000 3.060 484 T HA 0.606 4.956 4.350 0.000 0.000 0.367 484 T C -0.132 174.590 174.700 0.037 0.000 1.229 484 T CA -0.112 62.037 62.100 0.082 0.000 1.104 484 T CB 0.051 68.963 68.868 0.073 0.000 1.083 484 T HN 0.526 nan 8.240 nan 0.000 0.524 485 V N 4.101 124.072 119.914 0.095 0.000 2.811 485 V HA 0.580 4.700 4.120 0.000 0.000 0.302 485 V C -2.543 173.685 176.094 0.224 0.000 1.063 485 V CA -2.119 60.246 62.300 0.108 0.000 1.088 485 V CB 0.132 32.015 31.823 0.099 0.000 0.982 485 V HN 0.564 nan 8.190 nan 0.000 0.485 486 P HA 0.305 nan 4.420 nan 0.000 0.276 486 P C -0.540 176.840 177.300 0.133 0.000 1.230 486 P CA -0.196 63.114 63.100 0.350 0.000 0.776 486 P CB 0.398 32.258 31.700 0.267 0.000 0.888 487 I N 3.557 124.153 120.570 0.043 0.000 2.281 487 I HA 0.095 4.265 4.170 0.000 0.000 0.293 487 I C 1.068 177.181 176.117 -0.006 0.000 1.085 487 I CA -0.865 60.445 61.300 0.018 0.000 1.257 487 I CB -0.307 37.694 38.000 0.001 0.000 1.430 487 I HN 0.415 nan 8.210 nan 0.000 0.489 488 K N 6.748 127.156 120.400 0.013 0.000 2.524 488 K HA 0.011 4.331 4.320 0.000 0.000 0.279 488 K C -0.074 176.523 176.600 -0.005 0.000 0.993 488 K CA -0.046 56.245 56.287 0.006 0.000 1.030 488 K CB 0.213 32.721 32.500 0.014 0.000 0.891 488 K HN 0.512 nan 8.250 nan 0.000 0.488 489 E N 1.475 121.670 120.200 -0.009 0.000 2.596 489 E HA -0.265 4.085 4.350 0.000 0.000 0.154 489 E C -0.194 176.394 176.600 -0.019 0.000 1.849 489 E CA 0.441 56.834 56.400 -0.012 0.000 0.629 489 E CB -1.172 28.523 29.700 -0.008 0.000 1.066 489 E HN 0.795 nan 8.360 nan 0.000 0.334 490 A N 0.711 123.515 122.820 -0.027 0.000 2.487 490 A HA 0.484 4.804 4.320 0.000 0.000 0.192 490 A C 1.227 178.786 177.584 -0.040 0.000 1.709 490 A CA 0.655 52.673 52.037 -0.033 0.000 1.105 490 A CB 0.514 19.494 19.000 -0.033 0.000 1.081 490 A HN 1.141 nan 8.150 nan 0.000 0.445 491 G N -1.832 106.942 108.800 -0.044 0.000 2.672 491 G HA2 0.369 4.329 3.960 0.000 0.000 0.197 491 G HA3 0.369 4.329 3.960 0.000 0.000 0.197 491 G C 1.625 176.488 174.900 -0.061 0.000 0.995 491 G CA 1.247 46.318 45.100 -0.047 0.000 0.754 491 G HN 2.063 nan 8.290 nan 0.000 0.505 492 G N 1.681 110.433 108.800 -0.081 0.000 4.236 492 G HA2 -0.393 3.567 3.960 0.000 0.000 0.222 492 G HA3 -0.393 3.567 3.960 0.000 0.000 0.222 492 G C 1.214 175.991 174.900 -0.205 0.000 1.354 492 G CA 1.509 46.556 45.100 -0.089 0.000 0.966 492 G HN 1.700 nan 8.290 nan 0.000 0.624 493 D N 0.957 121.269 120.400 -0.146 0.000 2.378 493 D HA 0.081 4.721 4.640 0.000 0.000 0.222 493 D C 1.239 177.322 176.300 -0.361 0.000 0.980 493 D CA 0.822 54.737 54.000 -0.142 0.000 0.907 493 D CB -0.891 39.910 40.800 0.001 0.000 0.899 493 D HN 0.772 nan 8.370 nan 0.000 0.527 494 c N 1.969 120.338 118.600 -0.385 0.000 2.499 494 c HA 0.362 4.932 4.570 0.000 0.000 0.386 494 c C -0.369 173.429 174.090 -0.487 0.000 1.293 494 c CA -0.433 55.727 56.329 -0.282 0.000 1.884 494 c CB -0.861 41.574 42.510 -0.124 0.000 2.509 494 c HN 0.370 nan 8.230 nan 0.000 0.566 495 H N 2.911 122.042 119.070 0.103 0.000 2.949 495 H HA 0.816 5.372 4.556 0.000 0.000 0.356 495 H C -0.297 175.108 175.328 0.129 0.000 1.212 495 H CA -0.128 55.983 56.048 0.105 0.000 1.136 495 H CB 1.918 31.743 29.762 0.104 0.000 1.869 495 H HN 0.871 nan 8.280 nan 0.000 0.556 496 A N 1.450 124.428 122.820 0.263 0.000 2.587 496 A HA 0.566 4.886 4.320 0.000 0.000 0.293 496 A C -2.816 174.888 177.584 0.200 0.000 1.087 496 A CA -1.573 50.591 52.037 0.213 0.000 0.692 496 A CB 1.789 20.895 19.000 0.175 0.000 1.291 496 A HN 0.374 nan 8.150 nan 0.000 0.407 497 P HA 0.209 nan 4.420 nan 0.000 0.273 497 P C -0.310 177.106 177.300 0.194 0.000 1.250 497 P CA 0.219 63.437 63.100 0.195 0.000 0.793 497 P CB 0.329 32.152 31.700 0.205 0.000 1.011 498 T N 2.156 116.824 114.554 0.190 0.000 2.739 498 T HA 0.076 4.426 4.350 0.000 0.000 0.298 498 T C 0.487 175.304 174.700 0.196 0.000 0.929 498 T CA 0.248 62.453 62.100 0.176 0.000 1.014 498 T CB -0.479 68.484 68.868 0.157 0.000 0.914 498 T HN 0.357 nan 8.240 nan 0.000 0.509 499 Y N 4.567 124.904 120.300 0.062 0.000 2.197 499 Y HA 0.329 4.879 4.550 0.000 0.000 0.281 499 Y C 1.093 177.007 175.900 0.024 0.000 1.099 499 Y CA -0.345 57.779 58.100 0.041 0.000 1.092 499 Y CB -0.312 38.178 38.460 0.050 0.000 1.028 499 Y HN 0.507 nan 8.280 nan 0.000 0.489 500 L N 2.421 123.557 121.223 -0.146 0.000 3.760 500 L HA -0.183 4.157 4.340 0.000 0.000 0.604 500 L C -1.907 174.672 176.870 -0.485 0.000 1.108 500 L CA 0.011 54.705 54.840 -0.242 0.000 0.941 500 L CB -0.161 41.842 42.059 -0.093 0.000 1.244 500 L HN 0.335 nan 8.230 nan 0.000 0.789 501 P HA -0.100 nan 4.420 nan 0.000 0.237 501 P C 1.277 178.408 177.300 -0.282 0.000 1.178 501 P CA 1.202 63.908 63.100 -0.658 0.000 0.766 501 P CB 0.207 31.498 31.700 -0.682 0.000 0.876 502 A N 0.192 122.889 122.820 -0.206 0.000 2.032 502 A HA -0.156 4.164 4.320 0.000 0.000 0.221 502 A C 1.257 178.781 177.584 -0.101 0.000 1.165 502 A CA 1.438 53.408 52.037 -0.112 0.000 0.645 502 A CB -0.777 18.177 19.000 -0.077 0.000 0.807 502 A HN 0.225 nan 8.150 nan 0.000 0.453 503 E N -0.658 119.465 120.200 -0.128 0.000 2.325 503 E HA 0.513 4.864 4.350 0.000 0.000 0.248 503 E C -1.710 174.817 176.600 -0.121 0.000 0.912 503 E CA -0.285 56.054 56.400 -0.102 0.000 0.782 503 E CB 1.267 30.918 29.700 -0.081 0.000 1.264 503 E HN -0.041 nan 8.360 nan 0.000 0.417 504 V N 4.446 124.298 119.914 -0.103 0.000 2.419 504 V HA 0.294 4.414 4.120 0.000 0.000 0.287 504 V C -0.541 175.511 176.094 -0.070 0.000 1.017 504 V CA -1.037 61.206 62.300 -0.095 0.000 0.844 504 V CB 1.643 33.412 31.823 -0.090 0.000 1.011 504 V HN 0.610 nan 8.190 nan 0.000 0.429 505 D N 3.700 124.055 120.400 -0.073 0.000 2.317 505 D HA 0.232 4.872 4.640 0.000 0.000 0.252 505 D C 1.175 177.442 176.300 -0.054 0.000 1.174 505 D CA 0.291 54.253 54.000 -0.064 0.000 0.866 505 D CB 2.137 42.892 40.800 -0.076 0.000 1.127 505 D HN 0.654 nan 8.370 nan 0.000 0.467 506 G N 2.876 111.650 108.800 -0.042 0.000 2.956 506 G HA2 -0.113 3.847 3.960 0.000 0.000 0.207 506 G HA3 -0.113 3.847 3.960 0.000 0.000 0.207 506 G C 0.795 175.674 174.900 -0.034 0.000 1.162 506 G CA -0.057 45.023 45.100 -0.033 0.000 0.796 506 G HN 0.437 nan 8.290 nan 0.000 0.527 507 D N -0.343 120.030 120.400 -0.045 0.000 2.407 507 D HA 0.069 4.709 4.640 0.000 0.000 0.208 507 D C 0.752 177.014 176.300 -0.063 0.000 1.083 507 D CA 0.103 54.070 54.000 -0.056 0.000 0.844 507 D CB 1.101 41.864 40.800 -0.061 0.000 0.967 507 D HN 0.040 nan 8.370 nan 0.000 0.506 508 V N 3.277 123.158 119.914 -0.056 0.000 2.222 508 V HA 0.046 4.166 4.120 0.000 0.000 0.253 508 V C 1.406 177.482 176.094 -0.030 0.000 1.210 508 V CA -0.102 62.169 62.300 -0.049 0.000 1.079 508 V CB 0.815 32.594 31.823 -0.073 0.000 1.265 508 V HN -0.077 nan 8.190 nan 0.000 0.494 509 K N 2.854 123.260 120.400 0.010 0.000 2.097 509 K HA 0.160 4.480 4.320 0.000 0.000 0.205 509 K C 0.346 176.919 176.600 -0.045 0.000 1.050 509 K CA 0.985 57.265 56.287 -0.011 0.000 0.938 509 K CB 0.533 33.038 32.500 0.008 0.000 0.718 509 K HN 0.395 nan 8.250 nan 0.000 0.442 510 L N 0.701 121.916 121.223 -0.012 0.000 2.549 510 L HA 0.138 4.478 4.340 0.000 0.000 0.259 510 L C -1.256 175.605 176.870 -0.015 0.000 0.934 510 L CA -0.529 54.284 54.840 -0.046 0.000 0.865 510 L CB 2.369 44.367 42.059 -0.102 0.000 1.352 510 L HN -0.002 nan 8.230 nan 0.000 0.410 511 S N 0.984 116.659 115.700 -0.041 0.000 2.449 511 S HA 0.564 5.034 4.470 0.000 0.000 0.310 511 S C 0.112 174.705 174.600 -0.012 0.000 1.096 511 S CA -0.419 57.764 58.200 -0.029 0.000 1.095 511 S CB 1.734 64.899 63.200 -0.058 0.000 1.007 511 S HN 0.699 nan 8.310 nan 0.000 0.474 512 S N 2.800 118.508 115.700 0.014 0.000 2.775 512 S HA 0.047 4.517 4.470 0.000 0.000 0.250 512 S C 0.568 175.207 174.600 0.065 0.000 1.391 512 S CA -0.326 57.901 58.200 0.046 0.000 0.972 512 S CB -0.525 62.719 63.200 0.074 0.000 0.963 512 S HN 0.979 nan 8.310 nan 0.000 0.570 513 N N 0.147 118.910 118.700 0.104 0.000 2.379 513 N HA 0.239 4.979 4.740 0.000 0.000 0.260 513 N C -0.816 174.784 175.510 0.150 0.000 1.254 513 N CA -0.728 52.397 53.050 0.125 0.000 0.958 513 N CB 0.686 39.267 38.487 0.157 0.000 1.208 513 N HN 0.779 nan 8.380 nan 0.000 0.532 514 L N 0.881 122.202 121.223 0.163 0.000 2.316 514 L HA 0.393 4.733 4.340 0.000 0.000 0.280 514 L C -0.520 176.422 176.870 0.120 0.000 1.006 514 L CA -0.874 54.050 54.840 0.139 0.000 0.836 514 L CB 1.129 43.231 42.059 0.071 0.000 1.221 514 L HN 0.523 nan 8.230 nan 0.000 0.418 515 V N 3.239 123.176 119.914 0.040 0.000 2.716 515 V HA 0.552 4.672 4.120 0.000 0.000 0.304 515 V C -0.119 175.715 176.094 -0.433 0.000 1.053 515 V CA -0.648 61.460 62.300 -0.319 0.000 0.984 515 V CB 1.781 33.586 31.823 -0.029 0.000 1.021 515 V HN 0.577 nan 8.190 nan 0.000 0.467 516 I N 4.916 124.937 120.570 -0.916 0.000 2.337 516 I HA 0.390 4.561 4.170 0.000 0.000 0.285 516 I C 0.094 176.084 176.117 -0.213 0.000 1.041 516 I CA -0.584 60.448 61.300 -0.446 0.000 1.199 516 I CB 0.644 38.384 38.000 -0.433 0.000 1.370 516 I HN 0.640 nan 8.210 nan 0.000 0.470 517 L N 8.015 129.197 121.223 -0.068 0.000 2.453 517 L HA 0.194 4.534 4.340 0.000 0.000 0.272 517 L C -1.882 175.005 176.870 0.027 0.000 1.182 517 L CA -1.201 53.650 54.840 0.018 0.000 0.858 517 L CB -0.209 41.869 42.059 0.032 0.000 1.120 517 L HN 0.283 nan 8.230 nan 0.000 0.474 518 P HA 0.449 nan 4.420 nan 0.000 0.275 518 P C -0.075 177.253 177.300 0.047 0.000 1.266 518 P CA -0.150 62.996 63.100 0.077 0.000 0.793 518 P CB 0.875 32.633 31.700 0.098 0.000 1.074 519 G N -0.910 107.917 108.800 0.045 0.000 2.361 519 G HA2 -0.084 3.876 3.960 0.000 0.000 0.331 519 G HA3 -0.084 3.876 3.960 0.000 0.000 0.331 519 G C 0.126 175.038 174.900 0.021 0.000 1.324 519 G CA -0.516 44.597 45.100 0.022 0.000 0.984 519 G HN 0.367 nan 8.290 nan 0.000 0.586 520 Q N -0.455 119.351 119.800 0.010 0.000 2.119 520 Q HA 0.037 4.377 4.340 0.000 0.000 0.201 520 Q C 0.236 176.254 176.000 0.030 0.000 0.972 520 Q CA 1.542 57.351 55.803 0.011 0.000 0.847 520 Q CB 0.033 28.776 28.738 0.010 0.000 0.903 520 Q HN 0.543 nan 8.270 nan 0.000 0.433 521 D N -0.387 120.028 120.400 0.026 0.000 2.277 521 D HA 0.287 4.927 4.640 0.000 0.000 0.250 521 D C -1.157 175.167 176.300 0.040 0.000 1.032 521 D CA -0.590 53.436 54.000 0.044 0.000 0.947 521 D CB 1.189 42.001 40.800 0.020 0.000 1.159 521 D HN -0.091 nan 8.370 nan 0.000 0.460 522 L N 2.283 123.538 121.223 0.053 0.000 2.313 522 L HA 0.271 4.611 4.340 0.000 0.000 0.282 522 L C -0.690 176.198 176.870 0.030 0.000 1.092 522 L CA 0.265 55.083 54.840 -0.038 0.000 0.831 522 L CB -0.086 41.872 42.059 -0.168 0.000 1.159 522 L HN 0.340 nan 8.230 nan 0.000 0.442 523 Q N 4.911 124.722 119.800 0.020 0.000 2.345 523 Q HA 0.527 4.867 4.340 0.000 0.000 0.275 523 Q C -1.782 174.277 176.000 0.098 0.000 1.063 523 Q CA -0.900 54.928 55.803 0.043 0.000 0.819 523 Q CB 1.902 30.603 28.738 -0.062 0.000 1.356 523 Q HN 0.660 nan 8.270 nan 0.000 0.418 524 Y N -1.469 118.827 120.300 -0.008 0.000 2.609 524 Y HA 0.855 5.405 4.550 0.000 0.000 0.342 524 Y C -1.242 174.712 175.900 0.089 0.000 1.058 524 Y CA -1.287 56.796 58.100 -0.028 0.000 1.055 524 Y CB 1.337 39.739 38.460 -0.096 0.000 1.292 524 Y HN 0.408 nan 8.280 nan 0.000 0.476 525 V N 2.239 122.262 119.914 0.181 0.000 3.046 525 V HA 0.841 4.961 4.120 0.000 0.000 0.316 525 V C -0.867 175.386 176.094 0.265 0.000 1.104 525 V CA -0.914 61.505 62.300 0.199 0.000 1.006 525 V CB 1.769 33.702 31.823 0.184 0.000 1.058 525 V HN 0.977 nan 8.190 nan 0.000 0.440 526 L N 0.094 121.499 121.223 0.303 0.000 2.765 526 L HA 0.964 5.304 4.340 0.000 0.000 0.254 526 L C -0.860 176.168 176.870 0.263 0.000 0.939 526 L CA -0.423 54.567 54.840 0.249 0.000 0.949 526 L CB 1.033 43.200 42.059 0.180 0.000 1.521 526 L HN 1.033 nan 8.230 nan 0.000 0.434 527 A N 1.313 124.217 122.820 0.140 0.000 2.350 527 A HA 1.005 5.325 4.320 0.000 0.000 0.318 527 A C -0.397 177.191 177.584 0.007 0.000 1.132 527 A CA -0.438 51.592 52.037 -0.012 0.000 0.811 527 A CB 1.721 20.511 19.000 -0.349 0.000 1.313 527 A HN 0.862 nan 8.150 nan 0.000 0.454 528 T N 0.159 114.702 114.554 -0.019 0.000 2.900 528 T HA 0.435 4.785 4.350 0.000 0.000 0.295 528 T C -1.646 173.023 174.700 -0.052 0.000 1.044 528 T CA -0.015 62.085 62.100 -0.000 0.000 0.995 528 T CB 1.044 69.953 68.868 0.068 0.000 1.072 528 T HN 0.469 nan 8.240 nan 0.000 0.473 529 Y N 2.785 122.999 120.300 -0.143 0.000 2.804 529 Y HA 0.446 4.996 4.550 0.000 0.000 0.330 529 Y C -0.180 175.613 175.900 -0.179 0.000 1.092 529 Y CA -1.032 56.961 58.100 -0.179 0.000 1.315 529 Y CB 0.147 38.502 38.460 -0.175 0.000 1.188 529 Y HN 0.632 nan 8.280 nan 0.000 0.512 530 D N 2.072 122.280 120.400 -0.319 0.000 2.177 530 D HA 0.228 4.868 4.640 0.000 0.000 0.247 530 D C 0.665 176.740 176.300 -0.374 0.000 1.063 530 D CA -0.217 53.634 54.000 -0.248 0.000 0.867 530 D CB 1.456 42.159 40.800 -0.161 0.000 1.168 530 D HN 0.531 nan 8.370 nan 0.000 0.445 531 T N -0.959 113.431 114.554 -0.273 0.000 3.044 531 T HA 0.024 4.374 4.350 0.000 0.000 0.260 531 T C 1.745 176.410 174.700 -0.059 0.000 1.019 531 T CA 0.295 62.245 62.100 -0.249 0.000 0.921 531 T CB -0.238 68.453 68.868 -0.294 0.000 1.053 531 T HN 0.318 nan 8.240 nan 0.000 0.533 532 S N 1.305 116.963 115.700 -0.070 0.000 2.440 532 S HA -0.060 4.410 4.470 0.000 0.000 0.240 532 S C 1.088 175.678 174.600 -0.017 0.000 1.014 532 S CA 0.147 58.326 58.200 -0.036 0.000 0.980 532 S CB -0.505 62.666 63.200 -0.047 0.000 0.775 532 S HN 0.559 nan 8.310 nan 0.000 0.499 533 R N -0.053 120.436 120.500 -0.019 0.000 2.546 533 R HA 0.449 4.789 4.340 0.000 0.000 0.266 533 R C 1.513 177.819 176.300 0.011 0.000 1.086 533 R CA -0.082 56.013 56.100 -0.009 0.000 1.160 533 R CB 0.553 30.840 30.300 -0.023 0.000 1.138 533 R HN 0.040 nan 8.270 nan 0.000 0.567 534 V N 0.307 120.219 119.914 -0.003 0.000 2.469 534 V HA -0.201 3.919 4.120 0.000 0.000 0.251 534 V C 0.628 176.714 176.094 -0.013 0.000 1.064 534 V CA 1.731 64.026 62.300 -0.008 0.000 1.066 534 V CB -0.698 31.113 31.823 -0.020 0.000 0.667 534 V HN 0.642 nan 8.190 nan 0.000 0.461 535 E N -1.538 118.656 120.200 -0.009 0.000 2.207 535 E HA 0.361 4.712 4.350 0.000 0.000 0.270 535 E C -0.695 175.931 176.600 0.043 0.000 0.927 535 E CA -0.625 55.765 56.400 -0.017 0.000 0.799 535 E CB 1.215 30.900 29.700 -0.024 0.000 1.172 535 E HN 0.535 nan 8.360 nan 0.000 0.404 536 H N 0.651 119.639 119.070 -0.137 0.000 2.899 536 H HA 0.321 4.877 4.556 0.000 0.000 0.303 536 H C -0.454 174.680 175.328 -0.324 0.000 1.042 536 H CA -0.585 55.301 56.048 -0.269 0.000 1.479 536 H CB 0.834 30.438 29.762 -0.262 0.000 1.493 536 H HN 0.403 nan 8.280 nan 0.000 0.534 537 A N 3.635 126.279 122.820 -0.293 0.000 2.423 537 A HA 0.485 4.805 4.320 0.000 0.000 0.304 537 A C -0.745 176.611 177.584 -0.380 0.000 1.104 537 A CA -0.676 51.216 52.037 -0.242 0.000 0.757 537 A CB 1.599 20.537 19.000 -0.104 0.000 1.313 537 A HN 0.491 nan 8.150 nan 0.000 0.423 538 V N 1.903 121.639 119.914 -0.296 0.000 2.333 538 V HA 0.360 4.480 4.120 0.000 0.000 0.274 538 V C -0.528 175.391 176.094 -0.291 0.000 1.028 538 V CA -0.237 61.810 62.300 -0.421 0.000 0.851 538 V CB 1.081 32.432 31.823 -0.786 0.000 1.000 538 V HN 0.594 nan 8.190 nan 0.000 0.456 539 V N 6.466 126.237 119.914 -0.239 0.000 2.370 539 V HA 0.412 4.532 4.120 0.000 0.000 0.283 539 V C -0.573 175.439 176.094 -0.137 0.000 1.023 539 V CA -0.870 61.361 62.300 -0.115 0.000 0.857 539 V CB 1.038 32.803 31.823 -0.097 0.000 0.985 539 V HN 0.679 nan 8.190 nan 0.000 0.443 540 Y N 3.830 124.158 120.300 0.048 0.000 2.304 540 Y HA 0.468 5.018 4.550 0.000 0.000 0.328 540 Y C -0.275 175.555 175.900 -0.117 0.000 1.123 540 Y CA -0.197 57.938 58.100 0.058 0.000 1.218 540 Y CB 0.810 39.331 38.460 0.102 0.000 1.207 540 Y HN 0.534 nan 8.280 nan 0.000 0.495 541 Y N 1.861 122.271 120.300 0.184 0.000 2.345 541 Y HA 0.484 5.035 4.550 0.000 0.000 0.331 541 Y C -0.642 175.233 175.900 -0.043 0.000 0.959 541 Y CA -0.968 57.163 58.100 0.052 0.000 1.204 541 Y CB 1.235 39.831 38.460 0.227 0.000 1.135 541 Y HN 0.247 nan 8.280 nan 0.000 0.477 542 V N 5.418 125.111 119.914 -0.368 0.000 2.347 542 V HA 0.304 4.424 4.120 0.000 0.000 0.280 542 V C -0.740 175.077 176.094 -0.461 0.000 1.021 542 V CA -1.063 61.008 62.300 -0.382 0.000 0.847 542 V CB 0.164 31.602 31.823 -0.641 0.000 0.990 542 V HN 0.577 nan 8.190 nan 0.000 0.444 543 Y N 2.043 122.085 120.300 -0.430 0.000 2.387 543 Y HA 0.606 5.156 4.550 0.000 0.000 0.336 543 Y C 0.666 176.395 175.900 -0.286 0.000 1.067 543 Y CA -0.536 57.310 58.100 -0.424 0.000 1.114 543 Y CB 2.172 40.112 38.460 -0.867 0.000 1.208 543 Y HN 0.536 nan 8.280 nan 0.000 0.458 544 S N 3.556 119.281 115.700 0.042 0.000 2.461 544 S HA 0.195 4.665 4.470 0.000 0.000 0.216 544 S C -2.470 172.188 174.600 0.096 0.000 1.201 544 S CA -0.949 57.270 58.200 0.032 0.000 1.171 544 S CB 1.274 64.461 63.200 -0.020 0.000 1.169 544 S HN 0.463 nan 8.310 nan 0.000 0.456 545 P HA -0.132 nan 4.420 nan 0.000 0.228 545 P C 1.795 179.149 177.300 0.091 0.000 1.151 545 P CA 0.928 64.104 63.100 0.126 0.000 0.770 545 P CB 0.049 31.833 31.700 0.140 0.000 0.786 546 S N -0.569 115.169 115.700 0.064 0.000 2.380 546 S HA -0.259 4.211 4.470 0.000 0.000 0.229 546 S C 1.765 176.405 174.600 0.067 0.000 1.050 546 S CA 1.277 59.506 58.200 0.048 0.000 1.100 546 S CB -0.382 62.822 63.200 0.007 0.000 0.984 546 S HN 0.030 nan 8.310 nan 0.000 0.434 547 R N -0.980 119.575 120.500 0.091 0.000 4.650 547 R HA 0.481 4.821 4.340 0.000 0.000 0.128 547 R C 2.128 178.494 176.300 0.109 0.000 1.329 547 R CA 0.836 56.993 56.100 0.095 0.000 0.975 547 R CB -0.672 29.690 30.300 0.103 0.000 1.371 547 R HN 0.499 nan 8.270 nan 0.000 0.424 548 S N -1.077 114.711 115.700 0.147 0.000 4.948 548 S HA 0.131 4.601 4.470 0.000 0.000 0.154 548 S C -0.339 174.398 174.600 0.228 0.000 1.026 548 S CA 0.236 58.521 58.200 0.141 0.000 1.308 548 S CB -0.303 62.956 63.200 0.097 0.000 1.915 548 S HN 0.216 nan 8.310 nan 0.000 0.680 549 F N 2.999 122.973 119.950 0.039 0.000 3.099 549 F HA -0.166 4.361 4.527 0.000 0.000 0.276 549 F C -0.618 175.243 175.800 0.102 0.000 0.914 549 F CA 1.061 59.105 58.000 0.074 0.000 0.948 549 F CB -1.373 37.662 39.000 0.058 0.000 0.983 549 F HN 0.113 nan 8.300 nan 0.000 0.638 550 S N 1.367 117.170 115.700 0.172 0.000 2.448 550 S HA 0.637 5.107 4.470 0.000 0.000 0.320 550 S C -0.594 173.969 174.600 -0.061 0.000 1.071 550 S CA -0.026 58.133 58.200 -0.067 0.000 1.113 550 S CB 0.958 64.049 63.200 -0.181 0.000 0.972 550 S HN 0.417 nan 8.310 nan 0.000 0.465 551 Y N 0.540 120.736 120.300 -0.173 0.000 2.705 551 Y HA 0.891 5.441 4.550 0.000 0.000 0.332 551 Y C -1.043 174.782 175.900 -0.124 0.000 1.157 551 Y CA -2.357 55.632 58.100 -0.185 0.000 1.091 551 Y CB 0.724 39.024 38.460 -0.266 0.000 1.301 551 Y HN 0.497 nan 8.280 nan 0.000 0.488 552 F N -0.386 119.478 119.950 -0.143 0.000 2.588 552 F HA 0.775 5.302 4.527 0.000 0.000 0.314 552 F C -2.080 173.750 175.800 0.049 0.000 1.069 552 F CA -1.697 56.086 58.000 -0.361 0.000 0.931 552 F CB 1.844 40.284 39.000 -0.933 0.000 1.260 552 F HN 0.600 nan 8.300 nan 0.000 0.465 553 Y N 3.433 123.798 120.300 0.108 0.000 2.406 553 Y HA 0.612 5.162 4.550 0.000 0.000 0.340 553 Y C -2.927 173.092 175.900 0.199 0.000 0.975 553 Y CA -2.704 55.468 58.100 0.120 0.000 1.056 553 Y CB 2.786 41.341 38.460 0.158 0.000 1.210 553 Y HN 0.474 nan 8.280 nan 0.000 0.448 554 P HA 0.219 nan 4.420 nan 0.000 0.292 554 P C -1.162 176.113 177.300 -0.041 0.000 1.287 554 P CA -0.102 62.951 63.100 -0.079 0.000 0.800 554 P CB 1.006 32.644 31.700 -0.103 0.000 0.945 555 F N 4.708 124.659 119.950 0.002 0.000 2.309 555 F HA 0.316 4.843 4.527 0.000 0.000 0.366 555 F C 0.839 176.648 175.800 0.015 0.000 1.104 555 F CA -1.018 57.057 58.000 0.124 0.000 1.179 555 F CB 0.717 39.788 39.000 0.118 0.000 1.437 555 F HN 0.071 nan 8.300 nan 0.000 0.528 556 R N 5.882 126.535 120.500 0.254 0.000 2.351 556 R HA 0.197 4.537 4.340 0.000 0.000 0.318 556 R C -0.705 175.729 176.300 0.225 0.000 1.055 556 R CA -0.525 55.662 56.100 0.146 0.000 0.968 556 R CB 0.496 30.825 30.300 0.049 0.000 0.974 556 R HN 0.494 nan 8.270 nan 0.000 0.439 557 L N 5.979 127.252 121.223 0.083 0.000 2.436 557 L HA 0.122 4.462 4.340 0.000 0.000 0.265 557 L C -0.805 176.081 176.870 0.026 0.000 1.168 557 L CA -1.190 53.643 54.840 -0.012 0.000 0.815 557 L CB 0.421 42.317 42.059 -0.272 0.000 1.109 557 L HN 0.442 nan 8.230 nan 0.000 0.462 558 P HA -0.062 nan 4.420 nan 0.000 0.218 558 P C 0.435 177.739 177.300 0.007 0.000 1.152 558 P CA 1.093 64.231 63.100 0.062 0.000 0.826 558 P CB 0.286 32.056 31.700 0.116 0.000 0.790 559 I N -2.142 118.423 120.570 -0.008 0.000 3.674 559 I HA 0.503 4.673 4.170 0.000 0.000 0.287 559 I C 0.075 176.158 176.117 -0.058 0.000 1.270 559 I CA -1.205 60.081 61.300 -0.022 0.000 0.949 559 I CB 0.398 38.410 38.000 0.019 0.000 1.474 559 I HN -0.180 nan 8.210 nan 0.000 0.636 560 K N -0.491 119.884 120.400 -0.041 0.000 2.137 560 K HA 0.805 5.125 4.320 0.000 0.000 0.251 560 K C -0.634 176.056 176.600 0.151 0.000 1.048 560 K CA -0.542 55.733 56.287 -0.020 0.000 0.873 560 K CB 1.885 34.166 32.500 -0.363 0.000 1.442 560 K HN 1.174 nan 8.250 nan 0.000 0.467 561 G N -0.607 108.342 108.800 0.248 0.000 2.346 561 G HA2 0.103 4.063 3.960 0.000 0.000 0.294 561 G HA3 0.103 4.063 3.960 0.000 0.000 0.294 561 G C -1.853 173.104 174.900 0.094 0.000 1.294 561 G CA -0.922 44.257 45.100 0.132 0.000 0.962 561 G HN 0.276 nan 8.290 nan 0.000 0.508 562 V N 2.223 122.110 119.914 -0.045 0.000 2.275 562 V HA 0.454 4.574 4.120 0.000 0.000 0.272 562 V C -1.784 174.131 176.094 -0.299 0.000 1.028 562 V CA -1.283 60.929 62.300 -0.147 0.000 0.810 562 V CB 1.137 32.907 31.823 -0.088 0.000 1.043 562 V HN 0.661 nan 8.190 nan 0.000 0.453 563 P HA 0.040 nan 4.420 nan 0.000 0.260 563 P C 0.701 177.782 177.300 -0.366 0.000 1.185 563 P CA 0.526 63.238 63.100 -0.648 0.000 0.763 563 P CB 0.903 31.820 31.700 -1.304 0.000 0.776 564 I N 0.410 120.819 120.570 -0.269 0.000 4.035 564 I HA 0.396 4.566 4.170 0.000 0.000 0.321 564 I C 0.417 176.455 176.117 -0.132 0.000 1.289 564 I CA 0.133 61.322 61.300 -0.185 0.000 1.236 564 I CB 0.517 38.405 38.000 -0.186 0.000 1.076 564 I HN 0.225 nan 8.210 nan 0.000 0.418 565 E N 1.432 121.555 120.200 -0.127 0.000 2.352 565 E HA 0.535 4.886 4.350 0.000 0.000 0.280 565 E C -2.029 174.554 176.600 -0.029 0.000 0.930 565 E CA -0.812 55.552 56.400 -0.059 0.000 0.765 565 E CB 2.818 32.504 29.700 -0.023 0.000 1.219 565 E HN 0.211 nan 8.360 nan 0.000 0.434 566 L N 3.560 124.788 121.223 0.008 0.000 2.555 566 L HA 0.395 4.736 4.340 0.000 0.000 0.264 566 L C -1.768 175.160 176.870 0.097 0.000 0.972 566 L CA -0.217 54.655 54.840 0.054 0.000 0.876 566 L CB 1.541 43.612 42.059 0.020 0.000 1.216 566 L HN 0.446 nan 8.230 nan 0.000 0.415 567 Q N 2.797 122.700 119.800 0.171 0.000 2.301 567 Q HA 0.747 5.087 4.340 0.000 0.000 0.267 567 Q C -1.282 174.900 176.000 0.304 0.000 1.035 567 Q CA -0.527 55.398 55.803 0.203 0.000 0.856 567 Q CB 3.117 31.957 28.738 0.170 0.000 1.337 567 Q HN 0.521 nan 8.270 nan 0.000 0.450 568 V N 0.992 121.088 119.914 0.303 0.000 3.049 568 V HA 0.563 4.683 4.120 0.000 0.000 0.309 568 V C -1.752 174.570 176.094 0.381 0.000 1.148 568 V CA -0.563 61.963 62.300 0.377 0.000 0.990 568 V CB 2.368 34.411 31.823 0.366 0.000 1.039 568 V HN 0.904 nan 8.190 nan 0.000 0.430 569 E N 4.800 125.251 120.200 0.419 0.000 2.263 569 E HA 0.671 5.021 4.350 0.000 0.000 0.268 569 E C -1.536 175.317 176.600 0.421 0.000 0.884 569 E CA -0.681 55.974 56.400 0.424 0.000 0.766 569 E CB 1.753 31.736 29.700 0.472 0.000 1.196 569 E HN 0.589 nan 8.360 nan 0.000 0.416 570 c N 2.095 120.925 118.600 0.384 0.000 2.971 570 c HA 0.890 5.460 4.570 0.000 0.000 0.310 570 c C -1.165 173.177 174.090 0.419 0.000 1.285 570 c CA -0.807 55.691 56.329 0.281 0.000 1.593 570 c CB 0.590 43.177 42.510 0.128 0.000 2.076 570 c HN 0.887 nan 8.230 nan 0.000 0.472 571 F N -1.179 118.904 119.950 0.222 0.000 2.704 571 F HA 0.525 5.052 4.527 0.000 0.000 0.312 571 F C -0.297 175.680 175.800 0.295 0.000 1.108 571 F CA -0.792 57.342 58.000 0.223 0.000 1.005 571 F CB 0.047 39.174 39.000 0.212 0.000 1.277 571 F HN 0.574 nan 8.300 nan 0.000 0.445 572 T N -0.676 114.064 114.554 0.310 0.000 2.884 572 T HA 0.414 4.764 4.350 0.000 0.000 0.298 572 T C -1.314 173.683 174.700 0.495 0.000 0.998 572 T CA -0.125 62.153 62.100 0.295 0.000 1.124 572 T CB 1.204 70.195 68.868 0.205 0.000 0.931 572 T HN 0.872 nan 8.240 nan 0.000 0.531 573 W N 3.866 125.331 121.300 0.275 0.000 2.934 573 W HA 0.406 5.066 4.660 0.000 0.000 0.333 573 W C -0.686 175.960 176.519 0.211 0.000 1.035 573 W CA -0.406 57.087 57.345 0.246 0.000 1.256 573 W CB 0.987 30.558 29.460 0.185 0.000 1.306 573 W HN 0.917 nan 8.180 nan 0.000 0.430 574 D N 4.575 124.889 120.400 -0.142 0.000 2.746 574 D HA -0.258 4.382 4.640 0.000 0.000 0.236 574 D C 0.373 176.721 176.300 0.080 0.000 1.129 574 D CA 2.182 56.070 54.000 -0.185 0.000 0.691 574 D CB -1.007 39.547 40.800 -0.411 0.000 1.077 574 D HN 0.806 nan 8.370 nan 0.000 0.432 575 Q N -2.347 117.519 119.800 0.110 0.000 2.504 575 Q HA -0.224 4.116 4.340 0.000 0.000 0.274 575 Q C -0.347 175.737 176.000 0.139 0.000 1.103 575 Q CA 1.358 57.229 55.803 0.113 0.000 0.962 575 Q CB -1.196 27.579 28.738 0.061 0.000 1.322 575 Q HN 0.611 nan 8.270 nan 0.000 0.500 576 K N 0.265 120.791 120.400 0.211 0.000 2.556 576 K HA 0.549 4.869 4.320 0.000 0.000 0.274 576 K C -1.152 175.526 176.600 0.130 0.000 0.966 576 K CA -0.897 55.452 56.287 0.103 0.000 0.865 576 K CB 2.023 34.548 32.500 0.041 0.000 1.444 576 K HN 0.077 nan 8.250 nan 0.000 0.433 577 L N 2.445 123.643 121.223 -0.042 0.000 2.257 577 L HA 0.408 4.748 4.340 0.000 0.000 0.290 577 L C -1.457 175.250 176.870 -0.271 0.000 1.044 577 L CA -0.488 54.325 54.840 -0.044 0.000 0.810 577 L CB 0.335 42.395 42.059 0.002 0.000 1.193 577 L HN 0.596 nan 8.230 nan 0.000 0.425 578 W N 4.856 125.898 121.300 -0.430 0.000 2.433 578 W HA 0.469 5.129 4.660 0.000 0.000 0.315 578 W C -0.367 175.810 176.519 -0.570 0.000 1.087 578 W CA -0.164 56.831 57.345 -0.584 0.000 1.205 578 W CB 1.551 30.493 29.460 -0.864 0.000 1.288 578 W HN 0.434 nan 8.180 nan 0.000 0.504 579 c N 3.274 121.763 118.600 -0.184 0.000 2.634 579 c HA 0.702 5.272 4.570 0.000 0.000 0.313 579 c C -0.186 173.957 174.090 0.088 0.000 1.198 579 c CA -1.172 55.110 56.329 -0.077 0.000 1.605 579 c CB 1.888 44.133 42.510 -0.442 0.000 2.196 579 c HN 0.672 nan 8.230 nan 0.000 0.486 580 R N 2.240 122.849 120.500 0.182 0.000 2.534 580 R HA 0.571 4.911 4.340 0.000 0.000 0.301 580 R C -0.929 175.416 176.300 0.073 0.000 0.961 580 R CA -0.210 55.888 56.100 -0.003 0.000 0.871 580 R CB 0.865 31.154 30.300 -0.018 0.000 1.170 580 R HN 1.048 nan 8.270 nan 0.000 0.446 581 H N 2.463 121.441 119.070 -0.154 0.000 2.572 581 H HA 0.425 4.981 4.556 0.000 0.000 0.359 581 H C -1.504 173.620 175.328 -0.341 0.000 1.134 581 H CA -0.751 55.254 56.048 -0.072 0.000 1.187 581 H CB 1.400 31.096 29.762 -0.110 0.000 1.597 581 H HN 0.296 nan 8.280 nan 0.000 0.524 582 F N 1.517 121.529 119.950 0.103 0.000 2.482 582 F HA 0.432 4.959 4.527 0.000 0.000 0.331 582 F C -0.117 175.750 175.800 0.112 0.000 1.115 582 F CA -0.786 57.244 58.000 0.050 0.000 0.955 582 F CB 1.846 40.855 39.000 0.014 0.000 1.136 582 F HN 0.627 nan 8.300 nan 0.000 0.452 583 C N 4.103 123.555 119.300 0.252 0.000 2.608 583 C HA 0.842 5.302 4.460 0.000 0.000 0.325 583 C C -1.165 173.889 174.990 0.106 0.000 1.147 583 C CA -0.576 58.544 59.018 0.170 0.000 1.359 583 C CB 0.688 28.535 27.740 0.179 0.000 1.912 583 C HN 0.613 nan 8.230 nan 0.000 0.466 584 V N 7.292 127.219 119.914 0.022 0.000 2.370 584 V HA 0.505 4.625 4.120 0.000 0.000 0.283 584 V C -0.042 175.967 176.094 -0.142 0.000 1.023 584 V CA -0.280 61.995 62.300 -0.042 0.000 0.857 584 V CB 0.913 32.699 31.823 -0.062 0.000 0.985 584 V HN 0.733 nan 8.190 nan 0.000 0.443 585 L N 3.377 124.524 121.223 -0.127 0.000 2.635 585 L HA 0.883 5.223 4.340 0.000 0.000 0.250 585 L C 0.624 177.365 176.870 -0.215 0.000 1.117 585 L CA -0.236 54.504 54.840 -0.166 0.000 0.834 585 L CB 0.839 42.862 42.059 -0.060 0.000 1.544 585 L HN 0.716 nan 8.230 nan 0.000 0.511 586 A N 0.041 122.777 122.820 -0.141 0.000 3.370 586 A HA 0.330 4.650 4.320 0.000 0.000 0.295 586 A C -0.720 176.853 177.584 -0.020 0.000 1.030 586 A CA -0.512 51.473 52.037 -0.087 0.000 0.883 586 A CB -0.392 18.553 19.000 -0.091 0.000 1.191 586 A HN 0.566 nan 8.150 nan 0.000 0.507 587 D N 1.266 121.669 120.400 0.005 0.000 2.563 587 D HA -0.038 4.602 4.640 0.000 0.000 0.229 587 D C 1.536 177.853 176.300 0.028 0.000 1.159 587 D CA 1.315 55.332 54.000 0.027 0.000 0.869 587 D CB 0.885 41.706 40.800 0.034 0.000 1.203 587 D HN 0.509 nan 8.370 nan 0.000 0.478 588 S N 1.447 117.164 115.700 0.028 0.000 2.660 588 S HA 0.034 4.504 4.470 0.000 0.000 0.223 588 S C 0.767 175.377 174.600 0.018 0.000 0.963 588 S CA 0.186 58.399 58.200 0.023 0.000 0.932 588 S CB 0.274 63.483 63.200 0.016 0.000 0.775 588 S HN 0.583 nan 8.310 nan 0.000 0.531 589 E N 0.648 120.861 120.200 0.021 0.000 2.892 589 E HA 0.436 4.786 4.350 0.000 0.000 0.160 589 E C -0.848 175.767 176.600 0.025 0.000 0.783 589 E CA -0.901 55.511 56.400 0.019 0.000 0.983 589 E CB 0.910 30.620 29.700 0.017 0.000 1.958 589 E HN 0.159 nan 8.360 nan 0.000 0.371 590 S N 0.444 116.159 115.700 0.024 0.000 2.715 590 S HA 0.080 4.550 4.470 0.000 0.000 0.318 590 S C 0.750 175.371 174.600 0.036 0.000 1.242 590 S CA 0.874 59.089 58.200 0.026 0.000 1.044 590 S CB -0.242 62.972 63.200 0.024 0.000 0.760 590 S HN 0.803 nan 8.310 nan 0.000 0.501 591 G N 3.470 112.291 108.800 0.036 0.000 2.699 591 G HA2 -0.210 3.750 3.960 0.000 0.000 0.347 591 G HA3 -0.210 3.750 3.960 0.000 0.000 0.347 591 G C 0.894 175.839 174.900 0.076 0.000 1.225 591 G CA 0.879 46.010 45.100 0.051 0.000 0.973 591 G HN 1.889 nan 8.290 nan 0.000 0.551 592 G N -3.190 105.673 108.800 0.105 0.000 3.859 592 G HA2 0.086 4.046 3.960 0.000 0.000 0.198 592 G HA3 0.086 4.046 3.960 0.000 0.000 0.198 592 G C 0.084 175.042 174.900 0.098 0.000 0.972 592 G CA 0.744 45.906 45.100 0.102 0.000 0.882 592 G HN 1.122 nan 8.290 nan 0.000 0.364 593 H N 1.896 120.973 119.070 0.013 0.000 3.232 593 H HA 0.563 5.119 4.556 0.000 0.000 0.254 593 H C 0.441 175.787 175.328 0.030 0.000 1.213 593 H CA 0.643 56.702 56.048 0.017 0.000 1.503 593 H CB -0.339 29.432 29.762 0.014 0.000 1.563 593 H HN 0.619 nan 8.280 nan 0.000 0.490 594 I N -0.453 120.153 120.570 0.061 0.000 2.644 594 I HA 0.391 4.562 4.170 0.000 0.000 0.291 594 I C -0.738 175.422 176.117 0.072 0.000 1.180 594 I CA -0.947 60.399 61.300 0.077 0.000 1.040 594 I CB 2.442 40.490 38.000 0.079 0.000 1.255 594 I HN 0.100 nan 8.210 nan 0.000 0.422 595 T N 4.428 119.037 114.554 0.092 0.000 2.728 595 T HA 0.211 4.561 4.350 0.000 0.000 0.296 595 T C -0.339 174.427 174.700 0.110 0.000 0.940 595 T CA 0.016 62.180 62.100 0.108 0.000 1.013 595 T CB -0.226 68.714 68.868 0.120 0.000 0.912 595 T HN 0.532 nan 8.240 nan 0.000 0.484 596 H N 2.511 121.600 119.070 0.031 0.000 2.519 596 H HA 0.486 5.042 4.556 0.000 0.000 0.316 596 H C -0.884 174.387 175.328 -0.095 0.000 1.065 596 H CA -0.246 55.802 56.048 0.001 0.000 1.264 596 H CB 1.139 30.934 29.762 0.055 0.000 1.413 596 H HN 0.552 nan 8.280 nan 0.000 0.465 597 S N 3.145 118.436 115.700 -0.682 0.000 2.503 597 S HA 0.749 5.219 4.470 0.000 0.000 0.301 597 S C -0.578 173.381 174.600 -1.069 0.000 1.087 597 S CA -0.195 57.453 58.200 -0.919 0.000 1.042 597 S CB 1.269 63.943 63.200 -0.877 0.000 1.043 597 S HN 0.962 nan 8.310 nan 0.000 0.489 598 G N 3.038 111.016 108.800 -1.370 0.000 2.766 598 G HA2 0.519 4.479 3.960 0.000 0.000 0.297 598 G HA3 0.519 4.479 3.960 0.000 0.000 0.297 598 G C -1.452 173.084 174.900 -0.607 0.000 1.431 598 G CA -0.650 43.933 45.100 -0.861 0.000 1.042 598 G HN 0.746 nan 8.290 nan 0.000 0.542 599 M N 2.455 121.941 119.600 -0.190 0.000 2.472 599 M HA 0.827 5.307 4.480 0.000 0.000 0.331 599 M C -1.260 175.099 176.300 0.099 0.000 1.170 599 M CA -0.935 54.360 55.300 -0.008 0.000 1.009 599 M CB 2.170 34.767 32.600 -0.004 0.000 1.672 599 M HN 0.645 nan 8.290 nan 0.000 0.453 600 V N 3.316 123.259 119.914 0.048 0.000 2.969 600 V HA 0.870 4.990 4.120 0.000 0.000 0.304 600 V C -0.881 174.696 176.094 -0.861 0.000 1.192 600 V CA -0.248 61.872 62.300 -0.300 0.000 0.962 600 V CB 2.283 34.004 31.823 -0.170 0.000 1.045 600 V HN 0.963 nan 8.190 nan 0.000 0.428 601 G N 5.291 113.081 108.800 -1.683 0.000 2.379 601 G HA2 0.694 4.654 3.960 0.000 0.000 0.327 601 G HA3 0.694 4.654 3.960 0.000 0.000 0.327 601 G C -0.978 173.304 174.900 -1.031 0.000 1.145 601 G CA -0.756 43.028 45.100 -2.194 0.000 0.905 601 G HN 0.715 nan 8.290 nan 0.000 0.466 602 M N 1.730 120.888 119.600 -0.736 0.000 2.253 602 M HA 0.472 4.952 4.480 0.000 0.000 0.314 602 M C 0.129 176.180 176.300 -0.415 0.000 1.019 602 M CA -0.545 54.402 55.300 -0.588 0.000 0.932 602 M CB 2.687 35.001 32.600 -0.477 0.000 1.606 602 M HN 0.565 nan 8.290 nan 0.000 0.430 603 G N 2.727 111.275 108.800 -0.419 0.000 2.660 603 G HA2 0.561 4.521 3.960 0.000 0.000 0.305 603 G HA3 0.561 4.521 3.960 0.000 0.000 0.305 603 G C -0.765 173.913 174.900 -0.370 0.000 1.329 603 G CA -0.431 44.489 45.100 -0.299 0.000 1.000 603 G HN 0.532 nan 8.290 nan 0.000 0.514 604 V N 2.282 121.932 119.914 -0.441 0.000 2.555 604 V HA 0.508 4.628 4.120 0.000 0.000 0.286 604 V C 0.320 176.216 176.094 -0.331 0.000 1.044 604 V CA -0.042 61.936 62.300 -0.536 0.000 1.026 604 V CB 0.712 32.039 31.823 -0.826 0.000 0.981 604 V HN 0.818 nan 8.190 nan 0.000 0.480 605 S N 3.295 118.825 115.700 -0.284 0.000 2.588 605 S HA 0.709 5.179 4.470 0.000 0.000 0.275 605 S C -0.612 173.886 174.600 -0.171 0.000 1.130 605 S CA -0.718 57.370 58.200 -0.185 0.000 0.855 605 S CB 1.891 65.002 63.200 -0.148 0.000 1.116 605 S HN 0.898 nan 8.310 nan 0.000 0.472 606 c N 0.000 118.527 118.600 -0.122 0.000 2.653 606 c HA 0.000 4.570 4.570 0.000 0.000 0.325 606 c CA 0.000 56.268 56.329 -0.102 0.000 1.963 606 c CB 0.000 42.458 42.510 -0.087 0.000 2.134 606 c HN 0.000 nan 8.230 nan 0.000 0.568