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 2xsn_1_C DATA FIRST_RESID 193 DATA SEQUENCE MVPWFPRKVS ELDKCHHLVT XXXXXXXXXX XXXXXQVYRQ RRKLIAEIAF DATA SEQUENCE QYRHGDPIPR VEYTAEEIAT WKEVYTTLKG LYATHACGEH LEAFALLERF DATA SEQUENCE SGYREDNIPQ LEDVSRFLKE RTGFQLRPVA GLLSARDFLA SLAFRVFQCT DATA SEQUENCE QYIRHASSPM HSPEPDCCHE LLGHVPMLAD RTFAQFSQDI GLASLGASDE DATA SEQUENCE EIEKLSTLYW FTVEFGLCKQ NGEVKAYGAG LLSSYGELLH CLSEEPEIRA DATA SEQUENCE FDPEAAAVQP YQDQTYQSVY FVSESFSDAK DKLRSYASRI QRPFSVKFDP DATA SEQUENCE YTLAIDVLDS PQAVRRSLEG VQDELDTLAH ALSAIGAENL YFQ 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 193 M HA 0.000 nan 4.480 nan 0.000 0.227 193 M C 0.000 176.348 176.300 0.081 0.000 1.140 193 M CA 0.000 55.337 55.300 0.062 0.000 0.988 193 M CB 0.000 32.632 32.600 0.054 0.000 1.302 194 V N 6.191 126.165 119.914 0.100 0.000 2.623 194 V HA 0.658 4.778 4.120 -0.000 0.000 0.304 194 V C -2.193 174.002 176.094 0.168 0.000 1.054 194 V CA -0.923 61.455 62.300 0.130 0.000 0.882 194 V CB 2.233 34.129 31.823 0.123 0.000 1.002 194 V HN 0.733 nan 8.190 nan 0.000 0.424 195 P HA 0.281 nan 4.420 nan 0.000 0.293 195 P C -0.895 176.602 177.300 0.328 0.000 1.300 195 P CA -0.340 62.914 63.100 0.256 0.000 0.792 195 P CB 0.558 32.397 31.700 0.232 0.000 0.925 196 W N 5.913 127.292 121.300 0.132 0.000 2.181 196 W HA 0.387 5.046 4.660 -0.000 0.000 0.335 196 W C -1.028 175.612 176.519 0.202 0.000 1.310 196 W CA 0.094 57.477 57.345 0.064 0.000 1.226 196 W CB 0.193 29.661 29.460 0.014 0.000 1.155 196 W HN 0.378 nan 8.180 nan 0.000 0.565 197 F N 5.164 124.503 119.950 -1.019 0.000 2.591 197 F HA 0.671 5.198 4.527 -0.000 0.000 0.309 197 F C -2.548 172.365 175.800 -1.480 0.000 1.098 197 F CA -3.570 53.821 58.000 -1.014 0.000 0.937 197 F CB 0.508 39.297 39.000 -0.353 0.000 1.250 197 F HN 0.116 nan 8.300 nan 0.000 0.447 198 P HA 0.225 nan 4.420 nan 0.000 0.269 198 P C -0.584 176.760 177.300 0.074 0.000 1.209 198 P CA -0.082 62.772 63.100 -0.411 0.000 0.776 198 P CB 1.386 33.033 31.700 -0.087 0.000 0.876 199 R N 0.720 121.263 120.500 0.071 0.000 2.509 199 R HA 0.213 4.553 4.340 -0.000 0.000 0.297 199 R C 0.368 176.832 176.300 0.273 0.000 0.951 199 R CA 0.107 56.309 56.100 0.169 0.000 1.103 199 R CB 0.599 30.870 30.300 -0.048 0.000 1.283 199 R HN 0.451 nan 8.270 nan 0.000 0.534 200 K N -0.205 120.309 120.400 0.190 0.000 2.426 200 K HA 0.194 4.514 4.320 -0.000 0.000 0.251 200 K C 0.184 176.575 176.600 -0.349 0.000 0.941 200 K CA -0.438 55.879 56.287 0.051 0.000 0.808 200 K CB 2.875 35.369 32.500 -0.010 0.000 1.265 200 K HN -0.236 nan 8.250 nan 0.000 0.432 201 V N 1.825 121.489 119.914 -0.416 0.000 2.515 201 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 201 V C 1.955 177.595 176.094 -0.756 0.000 1.058 201 V CA 2.708 64.510 62.300 -0.831 0.000 1.064 201 V CB -0.244 31.306 31.823 -0.454 0.000 0.675 201 V HN 0.966 nan 8.190 nan 0.000 0.461 202 S N -0.777 114.603 115.700 -0.532 0.000 2.419 202 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 202 S C 1.644 176.145 174.600 -0.164 0.000 1.016 202 S CA 1.476 59.500 58.200 -0.293 0.000 0.974 202 S CB -0.601 62.554 63.200 -0.075 0.000 0.786 202 S HN 0.780 nan 8.310 nan 0.000 0.492 203 E N 0.897 120.998 120.200 -0.166 0.000 2.515 203 E HA 0.102 4.452 4.350 -0.000 0.000 0.201 203 E C 1.330 177.921 176.600 -0.015 0.000 1.071 203 E CA 0.292 56.683 56.400 -0.015 0.000 0.880 203 E CB -0.352 29.417 29.700 0.114 0.000 0.828 203 E HN 0.586 nan 8.360 nan 0.000 0.540 204 L N 0.714 121.836 121.223 -0.169 0.000 2.552 204 L HA -0.101 4.239 4.340 -0.000 0.000 0.227 204 L C 1.216 178.055 176.870 -0.052 0.000 1.146 204 L CA 0.286 55.057 54.840 -0.115 0.000 0.858 204 L CB -0.064 41.886 42.059 -0.182 0.000 0.969 204 L HN 0.026 nan 8.230 nan 0.000 0.451 205 D N 0.571 120.944 120.400 -0.045 0.000 2.264 205 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 205 D C 1.821 177.990 176.300 -0.218 0.000 0.966 205 D CA 1.048 55.028 54.000 -0.033 0.000 0.864 205 D CB 0.136 40.938 40.800 0.004 0.000 0.933 205 D HN 0.307 nan 8.370 nan 0.000 0.499 206 K N -0.561 119.681 120.400 -0.263 0.000 2.393 206 K HA 0.137 4.457 4.320 -0.000 0.000 0.193 206 K C 0.237 176.501 176.600 -0.561 0.000 1.026 206 K CA 0.069 56.073 56.287 -0.472 0.000 1.064 206 K CB 0.687 33.036 32.500 -0.250 0.000 0.833 206 K HN 0.040 nan 8.250 nan 0.000 0.521 207 C N 2.737 121.865 119.300 -0.287 0.000 2.494 207 C HA 0.247 4.707 4.460 -0.000 0.000 0.424 207 C C 0.217 175.165 174.990 -0.071 0.000 1.188 207 C CA -0.809 58.167 59.018 -0.070 0.000 1.620 207 C CB -1.620 26.194 27.740 0.124 0.000 1.706 207 C HN 0.479 nan 8.230 nan 0.000 0.543 208 H N -2.742 116.207 119.070 -0.201 0.000 2.649 208 H HA 0.258 4.814 4.556 -0.000 0.000 0.258 208 H C -0.311 174.950 175.328 -0.112 0.000 1.165 208 H CA -0.800 55.190 56.048 -0.096 0.000 1.006 208 H CB -1.579 28.162 29.762 -0.034 0.000 1.743 208 H HN 0.557 nan 8.280 nan 0.000 0.609 209 H N 1.223 120.532 119.070 0.398 0.000 2.878 209 H HA 0.344 4.900 4.556 -0.000 0.000 0.290 209 H C -0.058 175.386 175.328 0.193 0.000 1.065 209 H CA -0.225 55.978 56.048 0.258 0.000 1.477 209 H CB 0.845 30.741 29.762 0.223 0.000 1.484 209 H HN 0.194 nan 8.280 nan 0.000 0.504 210 L N 3.194 124.563 121.223 0.243 0.000 2.325 210 L HA 0.225 4.565 4.340 -0.000 0.000 0.279 210 L C 1.733 178.699 176.870 0.161 0.000 1.054 210 L CA -0.568 54.384 54.840 0.188 0.000 0.804 210 L CB 1.007 43.169 42.059 0.172 0.000 1.200 210 L HN 0.640 nan 8.230 nan 0.000 0.436 211 V N 1.406 121.402 119.914 0.137 0.000 2.568 211 V HA -0.087 4.033 4.120 -0.000 0.000 0.253 211 V C 1.013 177.163 176.094 0.094 0.000 1.072 211 V CA 2.743 65.110 62.300 0.111 0.000 1.084 211 V CB -1.126 30.757 31.823 0.099 0.000 0.676 211 V HN 0.964 nan 8.190 nan 0.000 0.469 229 V N 0.120 120.084 119.914 0.083 0.000 2.307 229 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 229 V C 2.204 178.342 176.094 0.073 0.000 1.045 229 V CA 2.149 64.490 62.300 0.068 0.000 1.024 229 V CB -0.597 31.270 31.823 0.073 0.000 0.651 229 V HN 0.711 nan 8.190 nan 0.000 0.449 230 Y N 1.150 121.450 120.300 0.000 0.000 2.145 230 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 230 Y C 2.740 178.614 175.900 -0.043 0.000 1.145 230 Y CA 1.846 59.921 58.100 -0.042 0.000 1.148 230 Y CB -0.217 38.193 38.460 -0.083 0.000 0.981 230 Y HN 0.058 nan 8.280 nan 0.000 0.507 231 R N -0.270 120.258 120.500 0.047 0.000 2.120 231 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 231 R C 2.420 178.671 176.300 -0.082 0.000 1.123 231 R CA 1.667 57.753 56.100 -0.023 0.000 0.975 231 R CB -0.272 30.067 30.300 0.064 0.000 0.866 231 R HN 0.506 nan 8.270 nan 0.000 0.446 232 Q N -0.055 119.713 119.800 -0.054 0.000 2.083 232 Q HA -0.172 4.168 4.340 -0.000 0.000 0.198 232 Q C 2.093 178.040 176.000 -0.089 0.000 0.969 232 Q CA 1.282 57.055 55.803 -0.050 0.000 0.838 232 Q CB 0.098 28.823 28.738 -0.021 0.000 0.900 232 Q HN 0.063 nan 8.270 nan 0.000 0.436 233 R N 0.242 120.663 120.500 -0.133 0.000 2.081 233 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 233 R C 2.124 178.297 176.300 -0.213 0.000 1.131 233 R CA 1.328 57.331 56.100 -0.161 0.000 0.960 233 R CB -0.004 30.191 30.300 -0.175 0.000 0.856 233 R HN 0.061 nan 8.270 nan 0.000 0.436 234 R N 0.355 120.655 120.500 -0.333 0.000 2.081 234 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 234 R C 2.501 178.691 176.300 -0.183 0.000 1.131 234 R CA 1.991 57.889 56.100 -0.337 0.000 0.960 234 R CB -0.698 29.315 30.300 -0.479 0.000 0.856 234 R HN 0.404 nan 8.270 nan 0.000 0.436 235 K N 1.237 121.566 120.400 -0.119 0.000 2.057 235 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 235 K C 2.185 178.771 176.600 -0.024 0.000 1.049 235 K CA 1.533 57.798 56.287 -0.038 0.000 0.931 235 K CB -1.007 31.485 32.500 -0.014 0.000 0.714 235 K HN 0.182 nan 8.250 nan 0.000 0.440 236 L N 0.028 121.221 121.223 -0.050 0.000 2.017 236 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 236 L C 2.518 179.357 176.870 -0.051 0.000 1.073 236 L CA 1.657 56.472 54.840 -0.042 0.000 0.745 236 L CB -0.094 41.930 42.059 -0.058 0.000 0.894 236 L HN 0.440 nan 8.230 nan 0.000 0.432 237 I N -0.549 119.975 120.570 -0.077 0.000 2.394 237 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 237 I C 2.565 178.628 176.117 -0.090 0.000 1.136 237 I CA 0.950 62.207 61.300 -0.071 0.000 1.425 237 I CB -0.552 37.423 38.000 -0.041 0.000 1.079 237 I HN 0.333 nan 8.210 nan 0.000 0.425 238 A N 0.313 123.060 122.820 -0.123 0.000 1.969 238 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 238 A C 2.224 179.608 177.584 -0.332 0.000 1.169 238 A CA 1.301 53.165 52.037 -0.288 0.000 0.635 238 A CB -0.329 18.540 19.000 -0.220 0.000 0.810 238 A HN 0.294 nan 8.150 nan 0.000 0.445 239 E N 0.094 120.286 120.200 -0.014 0.000 2.153 239 E HA -0.139 4.210 4.350 -0.000 0.000 0.194 239 E C 1.923 178.570 176.600 0.079 0.000 0.988 239 E CA 0.894 57.383 56.400 0.148 0.000 0.811 239 E CB -0.380 29.392 29.700 0.120 0.000 0.746 239 E HN 0.747 nan 8.360 nan 0.000 0.466 240 I N 0.999 121.569 120.570 0.001 0.000 2.163 240 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 240 I C 2.475 178.611 176.117 0.031 0.000 1.085 240 I CA 1.229 62.538 61.300 0.015 0.000 1.347 240 I CB -0.354 37.633 38.000 -0.023 0.000 1.044 240 I HN 0.009 nan 8.210 nan 0.000 0.408 241 A N 0.705 123.476 122.820 -0.081 0.000 1.898 241 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 241 A C 2.030 179.621 177.584 0.010 0.000 1.181 241 A CA 1.457 53.425 52.037 -0.114 0.000 0.620 241 A CB -0.853 17.972 19.000 -0.292 0.000 0.819 241 A HN 0.317 nan 8.150 nan 0.000 0.442 242 F N 0.106 120.101 119.950 0.076 0.000 2.234 242 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 242 F C 2.648 178.496 175.800 0.080 0.000 1.087 242 F CA 1.232 59.270 58.000 0.065 0.000 1.340 242 F CB -0.541 38.473 39.000 0.023 0.000 1.031 242 F HN 0.260 nan 8.300 nan 0.000 0.500 243 Q N -1.075 118.879 119.800 0.255 0.000 2.297 243 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 243 Q C 0.164 176.253 176.000 0.149 0.000 0.962 243 Q CA 0.322 56.223 55.803 0.164 0.000 0.879 243 Q CB -0.349 28.462 28.738 0.121 0.000 0.947 243 Q HN 0.399 nan 8.270 nan 0.000 0.462 244 Y N 1.912 122.253 120.300 0.069 0.000 2.526 244 Y HA -0.016 4.534 4.550 -0.000 0.000 0.330 244 Y C -0.118 175.818 175.900 0.061 0.000 1.156 244 Y CA 0.350 58.479 58.100 0.049 0.000 1.419 244 Y CB 0.375 38.857 38.460 0.036 0.000 1.250 244 Y HN -0.168 nan 8.280 nan 0.000 0.540 245 R N 4.241 124.405 120.500 -0.559 0.000 2.621 245 R HA 0.142 4.482 4.340 -0.000 0.000 0.292 245 R C -1.152 174.804 176.300 -0.573 0.000 0.969 245 R CA -1.319 54.573 56.100 -0.347 0.000 0.887 245 R CB 0.913 31.105 30.300 -0.180 0.000 1.180 245 R HN 0.879 nan 8.270 nan 0.000 0.450 246 H N 0.293 119.213 119.070 -0.250 0.000 3.152 246 H HA 0.057 4.613 4.556 -0.000 0.000 0.319 246 H C 1.336 176.565 175.328 -0.166 0.000 0.994 246 H CA 2.578 58.550 56.048 -0.127 0.000 1.370 246 H CB 0.320 30.061 29.762 -0.035 0.000 1.322 246 H HN 0.898 nan 8.280 nan 0.000 0.590 247 G N 3.642 111.909 108.800 -0.888 0.000 2.279 247 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.223 247 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.223 247 G C 0.005 174.721 174.900 -0.307 0.000 1.015 247 G CA 0.083 44.840 45.100 -0.572 0.000 0.621 247 G HN 0.737 nan 8.290 nan 0.000 0.506 248 D N 3.334 123.506 120.400 -0.380 0.000 2.423 248 D HA 0.444 5.084 4.640 -0.000 0.000 0.238 248 D C -1.624 174.673 176.300 -0.004 0.000 1.142 248 D CA -0.509 53.339 54.000 -0.253 0.000 0.884 248 D CB 0.845 41.366 40.800 -0.466 0.000 1.199 248 D HN 0.294 nan 8.370 nan 0.000 0.438 249 P HA 0.149 nan 4.420 nan 0.000 0.271 249 P C -0.064 177.363 177.300 0.212 0.000 1.216 249 P CA -0.260 62.905 63.100 0.109 0.000 0.776 249 P CB 0.541 32.274 31.700 0.054 0.000 0.881 250 I N 4.561 125.246 120.570 0.191 0.000 2.517 250 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 250 I C -1.753 174.411 176.117 0.079 0.000 1.106 250 I CA -1.768 59.609 61.300 0.128 0.000 1.402 250 I CB -0.241 37.760 38.000 0.002 0.000 1.399 250 I HN 0.193 nan 8.210 nan 0.000 0.535 251 P HA 0.171 nan 4.420 nan 0.000 0.269 251 P C -0.745 176.551 177.300 -0.007 0.000 1.209 251 P CA -0.289 62.831 63.100 0.033 0.000 0.776 251 P CB 0.494 32.215 31.700 0.036 0.000 0.876 252 R N 0.901 121.388 120.500 -0.023 0.000 2.457 252 R HA 0.517 4.857 4.340 -0.000 0.000 0.284 252 R C -0.755 175.476 176.300 -0.114 0.000 1.024 252 R CA -0.939 55.132 56.100 -0.049 0.000 1.025 252 R CB 0.868 31.148 30.300 -0.033 0.000 1.063 252 R HN 0.238 nan 8.270 nan 0.000 0.493 253 V N 2.053 121.845 119.914 -0.203 0.000 2.417 253 V HA 0.114 4.234 4.120 -0.000 0.000 0.291 253 V C -0.133 175.674 176.094 -0.478 0.000 1.024 253 V CA -0.718 61.329 62.300 -0.422 0.000 0.861 253 V CB 1.532 32.936 31.823 -0.698 0.000 0.985 253 V HN 0.685 nan 8.190 nan 0.000 0.436 254 E N 4.136 124.136 120.200 -0.333 0.000 1.996 254 E HA 0.275 4.625 4.350 -0.000 0.000 0.280 254 E C -1.172 175.288 176.600 -0.233 0.000 1.092 254 E CA -0.153 56.127 56.400 -0.201 0.000 0.862 254 E CB 0.176 29.812 29.700 -0.107 0.000 1.066 254 E HN 0.524 nan 8.360 nan 0.000 0.396 255 Y N 2.390 122.653 120.300 -0.062 0.000 2.346 255 Y HA 0.132 4.682 4.550 -0.000 0.000 0.330 255 Y C 1.380 177.260 175.900 -0.033 0.000 1.178 255 Y CA -0.242 57.827 58.100 -0.052 0.000 1.331 255 Y CB 0.876 39.285 38.460 -0.084 0.000 1.253 255 Y HN 0.469 nan 8.280 nan 0.000 0.529 256 T N -1.207 113.434 114.554 0.145 0.000 2.828 256 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 256 T C 1.287 176.041 174.700 0.090 0.000 1.019 256 T CA -0.325 61.828 62.100 0.089 0.000 1.031 256 T CB 1.224 70.139 68.868 0.078 0.000 1.001 256 T HN 0.783 nan 8.240 nan 0.000 0.531 257 A N 0.303 123.160 122.820 0.062 0.000 1.940 257 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 257 A C 2.305 179.928 177.584 0.064 0.000 1.176 257 A CA 1.957 54.026 52.037 0.053 0.000 0.631 257 A CB -1.164 17.860 19.000 0.039 0.000 0.814 257 A HN 1.054 nan 8.150 nan 0.000 0.446 258 E N -0.151 120.093 120.200 0.074 0.000 2.077 258 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 258 E C 1.888 178.550 176.600 0.103 0.000 0.989 258 E CA 1.430 57.880 56.400 0.083 0.000 0.800 258 E CB -0.146 29.607 29.700 0.088 0.000 0.746 258 E HN 0.752 nan 8.360 nan 0.000 0.452 259 E N 0.144 120.419 120.200 0.125 0.000 2.077 259 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 259 E C 2.154 178.814 176.600 0.100 0.000 0.989 259 E CA 1.228 57.714 56.400 0.144 0.000 0.800 259 E CB -0.048 29.783 29.700 0.219 0.000 0.746 259 E HN 0.392 nan 8.360 nan 0.000 0.452 260 I N 0.876 121.490 120.570 0.072 0.000 2.439 260 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 260 I C 2.456 178.645 176.117 0.121 0.000 1.139 260 I CA 0.704 62.035 61.300 0.052 0.000 1.438 260 I CB -0.201 37.804 38.000 0.009 0.000 1.085 260 I HN 0.073 nan 8.210 nan 0.000 0.427 261 A N 0.482 123.358 122.820 0.093 0.000 1.930 261 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 261 A C 2.384 180.020 177.584 0.087 0.000 1.175 261 A CA 2.230 54.315 52.037 0.079 0.000 0.627 261 A CB -0.971 18.064 19.000 0.059 0.000 0.815 261 A HN 0.363 nan 8.150 nan 0.000 0.443 262 T N -1.095 113.524 114.554 0.109 0.000 2.737 262 T HA -0.177 4.173 4.350 -0.000 0.000 0.265 262 T C 1.639 176.415 174.700 0.127 0.000 1.038 262 T CA 1.122 63.286 62.100 0.107 0.000 1.144 262 T CB -0.369 68.577 68.868 0.130 0.000 0.866 262 T HN 0.723 nan 8.240 nan 0.000 0.434 263 W N 2.664 123.948 121.300 -0.028 0.000 2.333 263 W HA -0.146 4.514 4.660 -0.000 0.000 0.316 263 W C 2.165 178.690 176.519 0.010 0.000 1.215 263 W CA 1.466 58.787 57.345 -0.040 0.000 1.278 263 W CB -0.402 28.974 29.460 -0.139 0.000 1.154 263 W HN 0.204 nan 8.180 nan 0.000 0.486 264 K N 0.449 120.904 120.400 0.092 0.000 2.044 264 K HA -0.302 4.018 4.320 -0.000 0.000 0.210 264 K C 2.028 178.602 176.600 -0.043 0.000 1.049 264 K CA 2.241 58.536 56.287 0.014 0.000 0.927 264 K CB -0.365 32.176 32.500 0.069 0.000 0.713 264 K HN -0.038 nan 8.250 nan 0.000 0.443 265 E N 0.283 120.458 120.200 -0.041 0.000 2.038 265 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 265 E C 1.813 178.335 176.600 -0.130 0.000 1.000 265 E CA 1.671 58.026 56.400 -0.074 0.000 0.803 265 E CB -0.204 29.462 29.700 -0.057 0.000 0.750 265 E HN 0.152 nan 8.360 nan 0.000 0.448 266 V N 0.289 120.113 119.914 -0.149 0.000 2.261 266 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 266 V C 2.171 178.108 176.094 -0.262 0.000 1.047 266 V CA 2.209 64.393 62.300 -0.192 0.000 1.015 266 V CB -0.863 30.855 31.823 -0.174 0.000 0.642 266 V HN 0.378 nan 8.190 nan 0.000 0.446 267 Y N 1.460 121.448 120.300 -0.520 0.000 2.070 267 Y HA -0.311 4.239 4.550 -0.000 0.000 0.280 267 Y C 2.775 178.503 175.900 -0.286 0.000 1.148 267 Y CA 2.585 60.382 58.100 -0.505 0.000 1.125 267 Y CB -0.695 37.324 38.460 -0.736 0.000 0.975 267 Y HN 0.221 nan 8.280 nan 0.000 0.492 268 T N -0.507 114.039 114.554 -0.013 0.000 2.652 268 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 268 T C 1.866 176.465 174.700 -0.168 0.000 1.039 268 T CA 2.726 64.803 62.100 -0.038 0.000 1.153 268 T CB -0.953 67.913 68.868 -0.004 0.000 0.863 268 T HN 0.691 nan 8.240 nan 0.000 0.428 269 T N 1.447 115.886 114.554 -0.192 0.000 2.684 269 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 269 T C 2.059 176.684 174.700 -0.125 0.000 1.036 269 T CA 1.038 63.020 62.100 -0.197 0.000 1.148 269 T CB -0.805 67.866 68.868 -0.328 0.000 0.863 269 T HN 0.248 nan 8.240 nan 0.000 0.436 270 L N 0.603 121.640 121.223 -0.311 0.000 2.093 270 L HA 0.064 4.404 4.340 -0.000 0.000 0.208 270 L C 3.075 179.218 176.870 -1.211 0.000 1.085 270 L CA 1.278 55.730 54.840 -0.646 0.000 0.755 270 L CB -0.456 41.202 42.059 -0.669 0.000 0.904 270 L HN 0.243 nan 8.230 nan 0.000 0.435 271 K N 0.079 119.877 120.400 -1.004 0.000 2.103 271 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 271 K C 2.000 178.321 176.600 -0.464 0.000 1.048 271 K CA 1.369 57.151 56.287 -0.841 0.000 0.930 271 K CB -0.270 31.928 32.500 -0.503 0.000 0.716 271 K HN 0.394 nan 8.250 nan 0.000 0.444 272 G N 0.710 109.318 108.800 -0.320 0.000 2.422 272 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 272 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 272 G C 1.291 176.096 174.900 -0.159 0.000 1.140 272 G CA 0.330 45.332 45.100 -0.164 0.000 0.775 272 G HN 0.184 nan 8.290 nan 0.000 0.545 273 L N -0.648 120.411 121.223 -0.273 0.000 2.341 273 L HA 0.263 4.603 4.340 -0.000 0.000 0.214 273 L C 2.370 179.176 176.870 -0.105 0.000 1.115 273 L CA 0.475 55.142 54.840 -0.290 0.000 0.820 273 L CB -0.414 41.309 42.059 -0.559 0.000 0.944 273 L HN 0.177 nan 8.230 nan 0.000 0.452 274 Y N -0.368 119.803 120.300 -0.215 0.000 2.181 274 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 274 Y C 2.566 178.395 175.900 -0.117 0.000 1.146 274 Y CA 0.586 58.560 58.100 -0.210 0.000 1.164 274 Y CB -1.443 36.832 38.460 -0.309 0.000 0.982 274 Y HN 0.209 nan 8.280 nan 0.000 0.515 275 A N -0.094 122.767 122.820 0.068 0.000 1.917 275 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 275 A C 2.329 179.916 177.584 0.006 0.000 1.182 275 A CA 2.985 55.036 52.037 0.024 0.000 0.633 275 A CB -1.218 17.786 19.000 0.006 0.000 0.819 275 A HN 0.536 nan 8.150 nan 0.000 0.448 276 T N -4.806 109.766 114.554 0.029 0.000 3.044 276 T HA 0.081 4.431 4.350 -0.000 0.000 0.255 276 T C 1.559 176.169 174.700 -0.150 0.000 1.073 276 T CA 1.406 63.482 62.100 -0.040 0.000 1.125 276 T CB -0.279 68.584 68.868 -0.008 0.000 0.908 276 T HN 0.575 nan 8.240 nan 0.000 0.480 277 H N 1.265 120.270 119.070 -0.110 0.000 2.788 277 H HA 0.697 5.253 4.556 -0.000 0.000 0.262 277 H C 1.176 176.408 175.328 -0.160 0.000 0.968 277 H CA -0.005 55.956 56.048 -0.145 0.000 1.218 277 H CB 0.067 29.719 29.762 -0.182 0.000 1.443 277 H HN 0.533 nan 8.280 nan 0.000 0.478 278 A N 1.173 123.972 122.820 -0.034 0.000 2.371 278 A HA 0.373 4.693 4.320 -0.000 0.000 0.257 278 A C 0.642 178.158 177.584 -0.112 0.000 1.089 278 A CA -0.281 51.653 52.037 -0.172 0.000 0.794 278 A CB -0.145 18.680 19.000 -0.291 0.000 1.029 278 A HN 0.611 nan 8.150 nan 0.000 0.488 279 C N 1.239 120.475 119.300 -0.107 0.000 2.656 279 C HA 0.600 5.060 4.460 -0.000 0.000 0.391 279 C C 1.817 176.791 174.990 -0.027 0.000 1.300 279 C CA -0.090 58.902 59.018 -0.044 0.000 2.302 279 C CB -0.194 27.558 27.740 0.021 0.000 2.655 279 C HN 1.119 nan 8.230 nan 0.000 0.656 280 G N 0.848 109.636 108.800 -0.020 0.000 2.469 280 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.220 280 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.220 280 G C 1.271 176.155 174.900 -0.027 0.000 1.136 280 G CA 1.377 46.464 45.100 -0.021 0.000 0.759 280 G HN 0.909 nan 8.290 nan 0.000 0.562 281 E N -0.711 119.476 120.200 -0.022 0.000 2.106 281 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 281 E C 2.037 178.567 176.600 -0.116 0.000 0.984 281 E CA 1.227 57.582 56.400 -0.075 0.000 0.806 281 E CB -0.270 29.349 29.700 -0.135 0.000 0.750 281 E HN 0.762 nan 8.360 nan 0.000 0.458 282 H N -0.057 118.887 119.070 -0.210 0.000 2.333 282 H HA 0.046 4.602 4.556 -0.000 0.000 0.302 282 H C 1.771 176.979 175.328 -0.200 0.000 1.075 282 H CA 1.261 57.150 56.048 -0.265 0.000 1.348 282 H CB -0.064 29.469 29.762 -0.382 0.000 1.393 282 H HN 0.065 nan 8.280 nan 0.000 0.509 283 L N 0.323 121.454 121.223 -0.154 0.000 2.046 283 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 283 L C 2.671 179.493 176.870 -0.081 0.000 1.077 283 L CA 1.792 56.557 54.840 -0.124 0.000 0.747 283 L CB -0.451 41.581 42.059 -0.045 0.000 0.896 283 L HN 0.484 nan 8.230 nan 0.000 0.432 284 E N 0.328 120.486 120.200 -0.071 0.000 2.051 284 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 284 E C 2.212 178.792 176.600 -0.034 0.000 0.991 284 E CA 1.277 57.656 56.400 -0.036 0.000 0.799 284 E CB 0.018 29.703 29.700 -0.026 0.000 0.748 284 E HN 0.469 nan 8.360 nan 0.000 0.449 285 A N 0.422 123.193 122.820 -0.082 0.000 1.897 285 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 285 A C 1.964 179.424 177.584 -0.207 0.000 1.181 285 A CA 0.913 52.907 52.037 -0.071 0.000 0.620 285 A CB -0.846 18.093 19.000 -0.103 0.000 0.821 285 A HN 0.447 nan 8.150 nan 0.000 0.443 286 F N 1.035 120.715 119.950 -0.450 0.000 2.126 286 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 286 F C 2.577 178.202 175.800 -0.292 0.000 1.096 286 F CA 1.227 58.945 58.000 -0.471 0.000 1.255 286 F CB -0.309 38.377 39.000 -0.523 0.000 0.997 286 F HN 0.266 nan 8.300 nan 0.000 0.479 287 A N 0.371 123.169 122.820 -0.037 0.000 1.883 287 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 287 A C 2.253 179.755 177.584 -0.136 0.000 1.186 287 A CA 1.976 53.987 52.037 -0.043 0.000 0.624 287 A CB -1.186 17.814 19.000 -0.000 0.000 0.822 287 A HN 0.465 nan 8.150 nan 0.000 0.444 288 L N -0.887 120.284 121.223 -0.086 0.000 2.093 288 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 288 L C 2.508 179.281 176.870 -0.161 0.000 1.085 288 L CA 0.790 55.653 54.840 0.039 0.000 0.755 288 L CB -0.616 41.710 42.059 0.445 0.000 0.904 288 L HN 0.334 nan 8.230 nan 0.000 0.435 289 L N -0.289 120.602 121.223 -0.552 0.000 2.083 289 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 289 L C 2.487 179.038 176.870 -0.533 0.000 1.083 289 L CA 1.254 55.546 54.840 -0.913 0.000 0.752 289 L CB -0.447 40.660 42.059 -1.587 0.000 0.899 289 L HN 0.271 nan 8.230 nan 0.000 0.433 290 E N -0.594 119.353 120.200 -0.422 0.000 2.268 290 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 290 E C 2.209 178.704 176.600 -0.175 0.000 0.995 290 E CA 0.455 56.745 56.400 -0.184 0.000 0.836 290 E CB 0.077 29.715 29.700 -0.102 0.000 0.763 290 E HN 0.319 nan 8.360 nan 0.000 0.491 291 R N -0.712 119.609 120.500 -0.298 0.000 2.156 291 R HA 0.037 4.377 4.340 -0.000 0.000 0.207 291 R C 0.982 176.957 176.300 -0.542 0.000 1.040 291 R CA 0.696 56.499 56.100 -0.495 0.000 1.013 291 R CB 0.376 30.205 30.300 -0.786 0.000 0.931 291 R HN 0.140 nan 8.270 nan 0.000 0.465 292 F N -1.904 118.027 119.950 -0.032 0.000 2.747 292 F HA 0.258 4.785 4.527 0.000 0.000 0.305 292 F C 1.538 177.339 175.800 0.001 0.000 1.065 292 F CA -0.031 57.986 58.000 0.029 0.000 1.230 292 F CB 0.470 39.569 39.000 0.166 0.000 1.027 292 F HN -0.237 nan 8.300 nan 0.000 0.607 293 S N -0.452 115.280 115.700 0.055 0.000 2.568 293 S HA 0.394 4.864 4.470 -0.000 0.000 0.232 293 S C 1.387 176.052 174.600 0.108 0.000 0.975 293 S CA 0.375 58.610 58.200 0.058 0.000 0.949 293 S CB 0.100 63.258 63.200 -0.070 0.000 0.829 293 S HN 0.521 nan 8.310 nan 0.000 0.479 294 G N 1.385 110.225 108.800 0.067 0.000 2.198 294 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 294 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 294 G C -0.367 174.545 174.900 0.020 0.000 1.042 294 G CA -0.364 44.747 45.100 0.018 0.000 0.791 294 G HN 0.491 nan 8.290 nan 0.000 0.502 295 Y N 1.113 121.331 120.300 -0.138 0.000 2.504 295 Y HA 0.549 5.099 4.550 -0.000 0.000 0.351 295 Y C 1.234 177.086 175.900 -0.080 0.000 0.988 295 Y CA -0.093 57.964 58.100 -0.071 0.000 1.239 295 Y CB 0.590 38.963 38.460 -0.146 0.000 1.128 295 Y HN 0.613 nan 8.280 nan 0.000 0.525 296 R N 1.060 121.491 120.500 -0.115 0.000 2.663 296 R HA 0.305 4.645 4.340 -0.000 0.000 0.267 296 R C 0.332 176.350 176.300 -0.470 0.000 1.038 296 R CA -0.955 54.997 56.100 -0.246 0.000 0.886 296 R CB 0.958 31.208 30.300 -0.084 0.000 1.249 296 R HN 0.545 nan 8.270 nan 0.000 0.463 297 E N 0.946 120.870 120.200 -0.459 0.000 2.160 297 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 297 E C -0.053 176.548 176.600 0.002 0.000 0.991 297 E CA 2.071 58.315 56.400 -0.261 0.000 0.810 297 E CB -0.247 29.444 29.700 -0.016 0.000 0.742 297 E HN 0.793 nan 8.360 nan 0.000 0.466 298 D N -0.299 120.082 120.400 -0.030 0.000 2.342 298 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 298 D C -0.336 175.916 176.300 -0.080 0.000 1.101 298 D CA -0.324 53.666 54.000 -0.017 0.000 0.837 298 D CB 0.127 40.915 40.800 -0.020 0.000 0.938 298 D HN 0.054 nan 8.370 nan 0.000 0.508 299 N N 0.028 118.624 118.700 -0.174 0.000 2.455 299 N HA 0.272 5.011 4.740 -0.000 0.000 0.285 299 N C -1.721 173.303 175.510 -0.809 0.000 1.080 299 N CA -0.571 52.274 53.050 -0.341 0.000 0.932 299 N CB 1.542 39.890 38.487 -0.231 0.000 1.610 299 N HN -0.036 nan 8.380 nan 0.000 0.493 300 I N 3.753 123.732 120.570 -0.986 0.000 2.352 300 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 300 I C -1.830 173.723 176.117 -0.941 0.000 1.036 300 I CA -1.727 58.661 61.300 -1.519 0.000 1.336 300 I CB 0.911 37.999 38.000 -1.519 0.000 1.407 300 I HN 0.393 nan 8.210 nan 0.000 0.497 301 P HA 0.047 nan 4.420 nan 0.000 0.269 301 P C -0.952 176.185 177.300 -0.272 0.000 1.215 301 P CA -0.340 62.458 63.100 -0.504 0.000 0.780 301 P CB 0.437 31.796 31.700 -0.569 0.000 0.898 302 Q N 1.650 121.387 119.800 -0.106 0.000 2.243 302 Q HA 0.217 4.557 4.340 -0.000 0.000 0.252 302 Q C 1.354 177.362 176.000 0.014 0.000 0.909 302 Q CA -0.472 55.324 55.803 -0.012 0.000 0.922 302 Q CB 1.179 29.921 28.738 0.007 0.000 1.215 302 Q HN 0.455 nan 8.270 nan 0.000 0.427 303 L N 1.135 122.376 121.223 0.031 0.000 2.079 303 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 303 L C 1.988 178.900 176.870 0.070 0.000 1.081 303 L CA 1.362 56.234 54.840 0.054 0.000 0.752 303 L CB -0.210 41.866 42.059 0.029 0.000 0.896 303 L HN 0.650 nan 8.230 nan 0.000 0.433 304 E N 0.691 120.925 120.200 0.057 0.000 2.077 304 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 304 E C 1.723 178.376 176.600 0.088 0.000 0.989 304 E CA 1.508 57.950 56.400 0.070 0.000 0.800 304 E CB -0.033 29.701 29.700 0.057 0.000 0.746 304 E HN 0.366 nan 8.360 nan 0.000 0.452 305 D N -0.536 119.913 120.400 0.082 0.000 2.117 305 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 305 D C 2.025 178.416 176.300 0.152 0.000 0.987 305 D CA 1.327 55.389 54.000 0.103 0.000 0.829 305 D CB -0.202 40.645 40.800 0.079 0.000 0.961 305 D HN 0.146 nan 8.370 nan 0.000 0.460 306 V N 0.672 120.676 119.914 0.151 0.000 2.358 306 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 306 V C 2.596 178.836 176.094 0.243 0.000 1.047 306 V CA 1.688 64.106 62.300 0.196 0.000 1.035 306 V CB -0.571 31.369 31.823 0.195 0.000 0.658 306 V HN 0.170 nan 8.190 nan 0.000 0.452 307 S N -0.402 115.415 115.700 0.195 0.000 2.382 307 S HA -0.196 4.273 4.470 -0.000 0.000 0.228 307 S C 2.192 176.899 174.600 0.178 0.000 1.027 307 S CA 1.503 59.819 58.200 0.193 0.000 0.991 307 S CB -0.230 63.062 63.200 0.154 0.000 0.823 307 S HN 0.550 nan 8.310 nan 0.000 0.469 308 R N -0.764 119.830 120.500 0.157 0.000 2.092 308 R HA -0.032 4.308 4.340 -0.000 0.000 0.231 308 R C 2.088 178.463 176.300 0.125 0.000 1.119 308 R CA 1.565 57.736 56.100 0.119 0.000 0.970 308 R CB -0.517 29.840 30.300 0.096 0.000 0.864 308 R HN 0.539 nan 8.270 nan 0.000 0.440 309 F N 1.605 121.577 119.950 0.037 0.000 2.051 309 F HA -0.181 4.346 4.527 0.000 0.000 0.296 309 F C 1.927 177.739 175.800 0.021 0.000 1.122 309 F CA 1.513 59.521 58.000 0.013 0.000 1.201 309 F CB -0.234 38.784 39.000 0.031 0.000 0.978 309 F HN -0.126 nan 8.300 nan 0.000 0.472 310 L N 0.080 121.444 121.223 0.236 0.000 2.046 310 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 310 L C 2.504 179.420 176.870 0.077 0.000 1.077 310 L CA 1.622 56.556 54.840 0.157 0.000 0.747 310 L CB -0.793 41.432 42.059 0.277 0.000 0.896 310 L HN 0.119 nan 8.230 nan 0.000 0.432 311 K N 0.284 120.737 120.400 0.087 0.000 2.020 311 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 311 K C 2.046 178.637 176.600 -0.015 0.000 1.050 311 K CA 1.698 58.019 56.287 0.057 0.000 0.929 311 K CB -0.034 32.503 32.500 0.062 0.000 0.714 311 K HN 0.286 nan 8.250 nan 0.000 0.443 312 E N -0.542 119.610 120.200 -0.080 0.000 2.204 312 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 312 E C 2.066 178.558 176.600 -0.181 0.000 0.989 312 E CA 0.921 57.237 56.400 -0.140 0.000 0.824 312 E CB 0.172 29.752 29.700 -0.200 0.000 0.756 312 E HN 0.124 nan 8.360 nan 0.000 0.477 313 R N -0.637 119.729 120.500 -0.223 0.000 2.055 313 R HA -0.000 4.340 4.340 -0.000 0.000 0.221 313 R C 2.271 178.519 176.300 -0.087 0.000 1.154 313 R CA 1.857 57.824 56.100 -0.222 0.000 0.975 313 R CB 0.029 30.113 30.300 -0.360 0.000 0.869 313 R HN 0.182 nan 8.270 nan 0.000 0.437 314 T N -5.320 109.230 114.554 -0.008 0.000 2.975 314 T HA 0.310 4.660 4.350 -0.000 0.000 0.261 314 T C 1.196 175.959 174.700 0.105 0.000 0.984 314 T CA 0.298 62.441 62.100 0.071 0.000 0.911 314 T CB 1.315 70.271 68.868 0.147 0.000 1.127 314 T HN 0.347 nan 8.240 nan 0.000 0.514 315 G N 0.923 109.777 108.800 0.091 0.000 2.175 315 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 315 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 315 G C -0.147 174.795 174.900 0.070 0.000 0.982 315 G CA -0.343 44.798 45.100 0.070 0.000 0.641 315 G HN 0.515 nan 8.290 nan 0.000 0.527 316 F N 1.905 121.883 119.950 0.047 0.000 2.459 316 F HA 0.556 5.083 4.527 -0.000 0.000 0.346 316 F C 1.049 176.916 175.800 0.112 0.000 1.128 316 F CA 0.863 58.910 58.000 0.078 0.000 1.268 316 F CB 0.931 39.981 39.000 0.082 0.000 1.161 316 F HN 0.467 nan 8.300 nan 0.000 0.583 317 Q N 2.844 122.801 119.800 0.262 0.000 2.456 317 Q HA 0.738 5.078 4.340 -0.000 0.000 0.283 317 Q C -1.897 174.274 176.000 0.285 0.000 1.084 317 Q CA -1.115 54.832 55.803 0.239 0.000 0.801 317 Q CB 2.359 31.200 28.738 0.172 0.000 1.434 317 Q HN 0.541 nan 8.270 nan 0.000 0.419 318 L N 0.622 121.983 121.223 0.229 0.000 2.352 318 L HA 0.699 5.038 4.340 -0.000 0.000 0.269 318 L C -0.124 176.777 176.870 0.052 0.000 1.034 318 L CA -1.005 53.946 54.840 0.186 0.000 0.806 318 L CB 1.604 43.773 42.059 0.183 0.000 1.244 318 L HN 0.603 nan 8.230 nan 0.000 0.447 319 R N 2.063 122.533 120.500 -0.050 0.000 2.514 319 R HA 0.391 4.731 4.340 -0.000 0.000 0.296 319 R C -2.694 173.426 176.300 -0.300 0.000 1.012 319 R CA -1.699 54.261 56.100 -0.233 0.000 0.897 319 R CB 2.566 32.831 30.300 -0.059 0.000 1.184 319 R HN 0.278 nan 8.270 nan 0.000 0.440 320 P HA 0.018 nan 4.420 nan 0.000 0.271 320 P C -0.820 176.365 177.300 -0.191 0.000 1.216 320 P CA -0.072 62.860 63.100 -0.281 0.000 0.771 320 P CB 1.354 32.875 31.700 -0.299 0.000 0.864 321 V N 3.012 122.851 119.914 -0.125 0.000 2.656 321 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 321 V C 1.293 177.333 176.094 -0.089 0.000 1.051 321 V CA -0.287 61.964 62.300 -0.081 0.000 0.893 321 V CB 1.676 33.480 31.823 -0.032 0.000 0.999 321 V HN 0.637 nan 8.190 nan 0.000 0.426 322 A N 4.388 127.094 122.820 -0.190 0.000 1.933 322 A HA 0.409 4.729 4.320 -0.000 0.000 0.218 322 A C 1.182 178.756 177.584 -0.016 0.000 1.175 322 A CA 1.823 53.689 52.037 -0.284 0.000 0.628 322 A CB -0.523 18.066 19.000 -0.684 0.000 0.814 322 A HN 1.632 nan 8.150 nan 0.000 0.444 323 G N -2.448 106.387 108.800 0.060 0.000 2.588 323 G HA2 0.428 4.388 3.960 -0.000 0.000 0.281 323 G HA3 0.428 4.388 3.960 -0.000 0.000 0.281 323 G C -1.306 173.668 174.900 0.124 0.000 1.223 323 G CA -0.311 44.879 45.100 0.151 0.000 0.871 323 G HN 0.487 nan 8.290 nan 0.000 0.492 324 L N 1.424 122.723 121.223 0.127 0.000 2.530 324 L HA 0.435 4.775 4.340 -0.000 0.000 0.273 324 L C 0.280 177.214 176.870 0.107 0.000 1.141 324 L CA 0.004 54.901 54.840 0.094 0.000 0.905 324 L CB -0.361 41.758 42.059 0.099 0.000 1.202 324 L HN 0.344 nan 8.230 nan 0.000 0.473 325 L N 3.948 125.236 121.223 0.109 0.000 2.418 325 L HA 0.321 4.661 4.340 -0.000 0.000 0.265 325 L C 0.832 177.805 176.870 0.171 0.000 1.143 325 L CA -0.475 54.468 54.840 0.172 0.000 0.809 325 L CB 1.178 43.381 42.059 0.240 0.000 1.124 325 L HN 0.818 nan 8.230 nan 0.000 0.456 326 S N 1.342 117.167 115.700 0.209 0.000 2.560 326 S HA 0.110 4.580 4.470 -0.000 0.000 0.284 326 S C 1.149 175.873 174.600 0.207 0.000 1.327 326 S CA -0.149 58.166 58.200 0.192 0.000 1.055 326 S CB 1.385 64.711 63.200 0.210 0.000 0.868 326 S HN 0.729 nan 8.310 nan 0.000 0.506 327 A N 3.415 126.337 122.820 0.170 0.000 1.927 327 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 327 A C 2.322 180.026 177.584 0.199 0.000 1.185 327 A CA 1.990 54.135 52.037 0.179 0.000 0.639 327 A CB -0.948 18.139 19.000 0.145 0.000 0.820 327 A HN 0.989 nan 8.150 nan 0.000 0.451 328 R N -0.573 120.035 120.500 0.181 0.000 2.080 328 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 328 R C 1.563 177.980 176.300 0.195 0.000 1.137 328 R CA 2.020 58.224 56.100 0.174 0.000 0.943 328 R CB -0.364 30.043 30.300 0.178 0.000 0.846 328 R HN 0.476 nan 8.270 nan 0.000 0.431 329 D N -0.435 120.112 120.400 0.244 0.000 2.178 329 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 329 D C 1.511 177.923 176.300 0.186 0.000 0.974 329 D CA 0.908 55.052 54.000 0.240 0.000 0.841 329 D CB -0.239 40.733 40.800 0.286 0.000 0.953 329 D HN 0.208 nan 8.370 nan 0.000 0.478 330 F N 1.135 121.134 119.950 0.083 0.000 2.113 330 F HA -0.047 4.480 4.527 0.000 0.000 0.297 330 F C 2.049 177.870 175.800 0.036 0.000 1.103 330 F CA 1.053 59.074 58.000 0.035 0.000 1.248 330 F CB -0.243 38.752 39.000 -0.008 0.000 0.999 330 F HN -0.136 nan 8.300 nan 0.000 0.475 331 L N -0.115 121.113 121.223 0.007 0.000 2.093 331 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 331 L C 2.782 179.618 176.870 -0.056 0.000 1.085 331 L CA 1.023 55.828 54.840 -0.059 0.000 0.755 331 L CB -1.238 40.848 42.059 0.045 0.000 0.904 331 L HN 0.246 nan 8.230 nan 0.000 0.435 332 A N -0.362 122.473 122.820 0.024 0.000 1.908 332 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 332 A C 2.518 180.195 177.584 0.155 0.000 1.181 332 A CA 2.148 54.239 52.037 0.090 0.000 0.627 332 A CB -0.593 18.496 19.000 0.147 0.000 0.818 332 A HN 0.383 nan 8.150 nan 0.000 0.445 333 S N -0.040 115.691 115.700 0.052 0.000 2.368 333 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 333 S C 1.766 176.375 174.600 0.015 0.000 1.030 333 S CA 1.421 59.648 58.200 0.044 0.000 0.999 333 S CB -0.462 62.688 63.200 -0.082 0.000 0.844 333 S HN 0.523 nan 8.310 nan 0.000 0.459 334 L N 1.173 122.328 121.223 -0.113 0.000 2.191 334 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 334 L C 2.709 179.474 176.870 -0.174 0.000 1.103 334 L CA 0.948 55.740 54.840 -0.081 0.000 0.769 334 L CB -0.728 41.297 42.059 -0.055 0.000 0.908 334 L HN 0.326 nan 8.230 nan 0.000 0.438 335 A N -0.221 122.488 122.820 -0.185 0.000 2.024 335 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 335 A C 1.707 178.865 177.584 -0.710 0.000 1.164 335 A CA 1.479 53.280 52.037 -0.393 0.000 0.643 335 A CB -0.579 18.190 19.000 -0.385 0.000 0.806 335 A HN 0.413 nan 8.150 nan 0.000 0.451 336 F N -1.457 118.285 119.950 -0.348 0.000 2.664 336 F HA 0.307 4.834 4.527 -0.000 0.000 0.303 336 F C 0.897 176.363 175.800 -0.556 0.000 1.092 336 F CA -0.069 57.731 58.000 -0.333 0.000 1.305 336 F CB 0.208 39.173 39.000 -0.059 0.000 1.054 336 F HN 0.079 nan 8.300 nan 0.000 0.565 337 R N 0.182 120.273 120.500 -0.683 0.000 3.531 337 R HA -0.127 4.213 4.340 -0.000 0.000 0.280 337 R C -1.173 174.581 176.300 -0.909 0.000 1.130 337 R CA 0.134 55.431 56.100 -1.337 0.000 0.757 337 R CB -2.291 27.322 30.300 -1.144 0.000 1.218 337 R HN 0.057 nan 8.270 nan 0.000 0.454 338 V N 1.389 121.118 119.914 -0.307 0.000 2.417 338 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 338 V C -0.209 176.018 176.094 0.221 0.000 1.024 338 V CA -0.602 61.711 62.300 0.022 0.000 0.861 338 V CB 1.618 33.471 31.823 0.049 0.000 0.985 338 V HN 0.191 nan 8.190 nan 0.000 0.436 339 F N 4.337 124.422 119.950 0.225 0.000 2.402 339 F HA 0.458 4.985 4.527 -0.000 0.000 0.355 339 F C 0.417 176.304 175.800 0.145 0.000 1.123 339 F CA -0.513 57.616 58.000 0.215 0.000 1.021 339 F CB 1.403 40.583 39.000 0.300 0.000 1.160 339 F HN 0.462 nan 8.300 nan 0.000 0.451 340 Q N 6.326 125.822 119.800 -0.506 0.000 2.369 340 Q HA 0.163 4.503 4.340 -0.000 0.000 0.247 340 Q C -0.582 175.048 176.000 -0.617 0.000 1.083 340 Q CA -0.008 55.580 55.803 -0.359 0.000 0.905 340 Q CB 1.167 29.846 28.738 -0.098 0.000 1.305 340 Q HN 0.657 nan 8.270 nan 0.000 0.465 341 C N 3.264 122.336 119.300 -0.380 0.000 2.376 341 C HA 0.579 5.039 4.460 -0.000 0.000 0.335 341 C C 0.581 175.510 174.990 -0.102 0.000 1.229 341 C CA -0.241 58.655 59.018 -0.204 0.000 1.867 341 C CB 0.969 28.720 27.740 0.018 0.000 2.319 341 C HN 0.859 nan 8.230 nan 0.000 0.515 342 T N 2.709 117.218 114.554 -0.075 0.000 2.907 342 T HA 0.376 4.726 4.350 -0.000 0.000 0.284 342 T C 0.264 174.911 174.700 -0.088 0.000 1.004 342 T CA -0.446 61.590 62.100 -0.106 0.000 1.063 342 T CB 1.421 70.128 68.868 -0.268 0.000 0.992 342 T HN 0.798 nan 8.240 nan 0.000 0.483 343 Q N -0.057 119.729 119.800 -0.022 0.000 2.352 343 Q HA 0.162 4.502 4.340 -0.000 0.000 0.212 343 Q C -0.192 175.906 176.000 0.165 0.000 0.888 343 Q CA -0.280 55.564 55.803 0.068 0.000 0.934 343 Q CB 0.226 28.997 28.738 0.054 0.000 1.093 343 Q HN 0.876 nan 8.270 nan 0.000 0.523 344 Y N -0.077 120.284 120.300 0.101 0.000 2.299 344 Y HA 0.449 4.999 4.550 -0.000 0.000 0.335 344 Y C -0.205 175.794 175.900 0.165 0.000 1.287 344 Y CA -1.652 56.513 58.100 0.108 0.000 1.424 344 Y CB 0.422 38.893 38.460 0.017 0.000 1.326 344 Y HN -0.057 nan 8.280 nan 0.000 0.567 345 I N 2.435 123.248 120.570 0.405 0.000 2.608 345 I HA 0.459 4.629 4.170 -0.000 0.000 0.295 345 I C -0.172 176.214 176.117 0.450 0.000 1.049 345 I CA -1.346 60.140 61.300 0.309 0.000 1.063 345 I CB 1.693 39.816 38.000 0.206 0.000 1.248 345 I HN 0.927 nan 8.210 nan 0.000 0.424 346 R N 5.117 125.845 120.500 0.379 0.000 2.924 346 R HA 0.093 4.433 4.340 -0.000 0.000 0.272 346 R C -0.457 175.995 176.300 0.254 0.000 1.012 346 R CA -0.206 56.113 56.100 0.365 0.000 1.171 346 R CB -0.089 30.375 30.300 0.273 0.000 1.086 346 R HN 0.623 nan 8.270 nan 0.000 0.489 347 H N -0.475 118.624 119.070 0.048 0.000 2.871 347 H HA -0.003 4.553 4.556 -0.000 0.000 0.355 347 H C 0.920 176.239 175.328 -0.014 0.000 1.092 347 H CA 0.788 56.739 56.048 -0.162 0.000 1.420 347 H CB 1.268 30.867 29.762 -0.272 0.000 1.400 347 H HN 0.786 nan 8.280 nan 0.000 0.604 348 A N 2.764 125.647 122.820 0.106 0.000 2.119 348 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 348 A C 2.347 179.977 177.584 0.076 0.000 1.153 348 A CA 1.185 53.278 52.037 0.093 0.000 0.692 348 A CB -0.345 18.704 19.000 0.082 0.000 0.799 348 A HN 0.738 nan 8.150 nan 0.000 0.458 349 S N -1.124 114.621 115.700 0.074 0.000 2.383 349 S HA -0.002 4.468 4.470 -0.000 0.000 0.227 349 S C 1.164 175.794 174.600 0.049 0.000 1.026 349 S CA 1.185 59.407 58.200 0.036 0.000 0.981 349 S CB -0.351 62.841 63.200 -0.013 0.000 0.818 349 S HN 0.441 nan 8.310 nan 0.000 0.472 350 S N 2.348 118.095 115.700 0.078 0.000 2.150 350 S HA 0.531 5.001 4.470 -0.000 0.000 0.171 350 S C -2.268 172.405 174.600 0.121 0.000 1.620 350 S CA -1.480 56.801 58.200 0.135 0.000 1.190 350 S CB 1.039 64.329 63.200 0.150 0.000 1.102 350 S HN 0.260 nan 8.310 nan 0.000 0.464 351 P HA 0.083 nan 4.420 nan 0.000 0.222 351 P C 1.355 178.627 177.300 -0.047 0.000 1.157 351 P CA 0.480 63.595 63.100 0.026 0.000 0.816 351 P CB 0.082 31.785 31.700 0.005 0.000 0.813 352 M N -0.933 118.556 119.600 -0.184 0.000 2.562 352 M HA 0.022 4.502 4.480 -0.000 0.000 0.257 352 M C 0.385 176.428 176.300 -0.427 0.000 1.099 352 M CA 1.061 56.146 55.300 -0.358 0.000 1.099 352 M CB -0.957 31.341 32.600 -0.503 0.000 1.427 352 M HN 0.120 nan 8.290 nan 0.000 0.489 353 H N -1.720 117.392 119.070 0.070 0.000 2.679 353 H HA 0.547 5.102 4.556 -0.000 0.000 0.360 353 H C -0.814 174.570 175.328 0.094 0.000 1.105 353 H CA -0.508 55.593 56.048 0.088 0.000 1.196 353 H CB 1.900 31.704 29.762 0.070 0.000 1.636 353 H HN -0.090 nan 8.280 nan 0.000 0.531 354 S N 2.503 118.333 115.700 0.217 0.000 2.689 354 S HA 0.257 4.727 4.470 -0.000 0.000 0.274 354 S C -2.190 172.506 174.600 0.160 0.000 1.176 354 S CA -0.969 57.343 58.200 0.186 0.000 1.014 354 S CB 1.201 64.511 63.200 0.183 0.000 1.071 354 S HN 0.480 nan 8.310 nan 0.000 0.478 355 P HA 0.131 nan 4.420 nan 0.000 0.241 355 P C -0.206 177.180 177.300 0.143 0.000 1.191 355 P CA 0.303 63.489 63.100 0.142 0.000 0.771 355 P CB -0.014 31.760 31.700 0.123 0.000 0.929 356 E N 1.458 121.761 120.200 0.171 0.000 2.191 356 E HA 0.359 4.709 4.350 -0.000 0.000 0.278 356 E C -2.523 174.164 176.600 0.145 0.000 0.972 356 E CA -2.926 53.598 56.400 0.207 0.000 0.804 356 E CB 0.921 30.821 29.700 0.333 0.000 1.110 356 E HN -0.022 nan 8.360 nan 0.000 0.394 357 P HA 0.007 nan 4.420 nan 0.000 0.271 357 P C -0.800 176.516 177.300 0.027 0.000 1.380 357 P CA 0.102 63.221 63.100 0.032 0.000 0.992 357 P CB 0.391 32.148 31.700 0.095 0.000 1.230 358 D N 2.043 122.447 120.400 0.006 0.000 2.506 358 D HA 0.007 4.647 4.640 -0.000 0.000 0.272 358 D C 1.100 177.322 176.300 -0.130 0.000 1.214 358 D CA -0.670 53.148 54.000 -0.304 0.000 1.067 358 D CB 0.473 41.265 40.800 -0.014 0.000 1.117 358 D HN 0.190 nan 8.370 nan 0.000 0.578 359 C N -0.272 118.928 119.300 -0.167 0.000 2.413 359 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 359 C C 3.026 178.121 174.990 0.176 0.000 1.248 359 C CA 0.897 59.917 59.018 0.003 0.000 1.742 359 C CB -1.221 26.508 27.740 -0.017 0.000 2.017 359 C HN 0.693 nan 8.230 nan 0.000 0.481 360 C N -0.671 118.777 119.300 0.246 0.000 2.413 360 C HA -0.139 4.321 4.460 -0.000 0.000 0.276 360 C C 2.479 177.612 174.990 0.239 0.000 1.248 360 C CA 1.683 60.889 59.018 0.315 0.000 1.742 360 C CB -2.021 25.842 27.740 0.206 0.000 2.017 360 C HN 0.844 nan 8.230 nan 0.000 0.481 361 H N 1.561 120.718 119.070 0.144 0.000 2.290 361 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 361 H C 2.188 177.662 175.328 0.244 0.000 1.087 361 H CA 2.168 58.308 56.048 0.153 0.000 1.291 361 H CB -0.195 29.654 29.762 0.145 0.000 1.369 361 H HN 0.463 nan 8.280 nan 0.000 0.492 362 E N 0.477 120.776 120.200 0.166 0.000 2.031 362 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 362 E C 2.644 179.380 176.600 0.226 0.000 0.994 362 E CA 1.315 57.858 56.400 0.239 0.000 0.800 362 E CB -0.402 29.503 29.700 0.343 0.000 0.752 362 E HN 0.521 nan 8.360 nan 0.000 0.447 363 L N 0.478 121.861 121.223 0.267 0.000 2.056 363 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 363 L C 2.626 179.773 176.870 0.462 0.000 1.078 363 L CA 0.801 55.852 54.840 0.353 0.000 0.749 363 L CB -0.367 41.855 42.059 0.271 0.000 0.901 363 L HN 0.056 nan 8.230 nan 0.000 0.433 364 L N -1.072 120.376 121.223 0.375 0.000 2.209 364 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 364 L C 2.452 179.462 176.870 0.232 0.000 1.094 364 L CA 0.985 56.075 54.840 0.416 0.000 0.790 364 L CB -0.681 41.540 42.059 0.270 0.000 0.932 364 L HN 0.259 nan 8.230 nan 0.000 0.447 365 G N -1.934 106.867 108.800 0.002 0.000 2.556 365 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.209 365 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.209 365 G C 1.420 176.117 174.900 -0.340 0.000 1.159 365 G CA -0.062 44.892 45.100 -0.243 0.000 0.828 365 G HN 0.232 nan 8.290 nan 0.000 0.553 366 H N -0.222 118.688 119.070 -0.265 0.000 2.399 366 H HA 0.121 4.677 4.556 -0.000 0.000 0.300 366 H C 2.814 177.954 175.328 -0.314 0.000 1.048 366 H CA 1.005 56.855 56.048 -0.330 0.000 1.370 366 H CB 0.258 29.726 29.762 -0.490 0.000 1.428 366 H HN 0.127 nan 8.280 nan 0.000 0.534 367 V N 1.498 121.386 119.914 -0.042 0.000 2.270 367 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 367 V C -0.596 175.456 176.094 -0.070 0.000 1.043 367 V CA 1.651 63.932 62.300 -0.032 0.000 1.014 367 V CB -1.239 30.656 31.823 0.120 0.000 0.645 367 V HN 0.300 nan 8.190 nan 0.000 0.447 368 P HA -0.167 nan 4.420 nan 0.000 0.216 368 P C 1.947 179.134 177.300 -0.188 0.000 1.153 368 P CA 1.479 64.476 63.100 -0.172 0.000 0.858 368 P CB -0.131 31.386 31.700 -0.305 0.000 0.789 369 M N -1.579 117.860 119.600 -0.269 0.000 2.213 369 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 369 M C 1.957 178.097 176.300 -0.266 0.000 1.062 369 M CA 1.399 56.387 55.300 -0.520 0.000 1.105 369 M CB -1.557 30.401 32.600 -1.071 0.000 1.385 369 M HN 0.016 nan 8.290 nan 0.000 0.417 370 L N -0.606 120.528 121.223 -0.149 0.000 2.549 370 L HA -0.085 4.255 4.340 -0.000 0.000 0.229 370 L C 2.219 179.040 176.870 -0.082 0.000 1.158 370 L CA 0.353 55.086 54.840 -0.179 0.000 0.842 370 L CB -0.709 41.104 42.059 -0.410 0.000 0.952 370 L HN 0.209 nan 8.230 nan 0.000 0.452 371 A N -1.085 121.719 122.820 -0.027 0.000 2.169 371 A HA -0.083 4.237 4.320 -0.000 0.000 0.212 371 A C 0.625 178.192 177.584 -0.029 0.000 1.153 371 A CA 0.133 52.183 52.037 0.022 0.000 0.756 371 A CB -0.327 18.763 19.000 0.151 0.000 0.813 371 A HN 0.316 nan 8.150 nan 0.000 0.471 372 D N -1.379 118.987 120.400 -0.057 0.000 2.277 372 D HA 0.391 5.031 4.640 -0.000 0.000 0.249 372 D C 1.196 177.484 176.300 -0.019 0.000 1.134 372 D CA -0.368 53.593 54.000 -0.065 0.000 0.863 372 D CB 0.951 41.659 40.800 -0.153 0.000 1.143 372 D HN -0.014 nan 8.370 nan 0.000 0.458 373 R N 1.762 122.255 120.500 -0.011 0.000 2.091 373 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 373 R C 1.704 178.017 176.300 0.021 0.000 1.136 373 R CA 1.909 58.017 56.100 0.013 0.000 0.959 373 R CB -0.666 29.638 30.300 0.007 0.000 0.856 373 R HN 0.558 nan 8.270 nan 0.000 0.437 374 T N -0.017 114.542 114.554 0.008 0.000 2.737 374 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 374 T C 1.507 176.204 174.700 -0.005 0.000 1.038 374 T CA 1.380 63.493 62.100 0.023 0.000 1.144 374 T CB -0.461 68.436 68.868 0.049 0.000 0.866 374 T HN 0.212 nan 8.240 nan 0.000 0.434 375 F N 2.154 121.935 119.950 -0.282 0.000 2.171 375 F HA 0.072 4.599 4.527 -0.000 0.000 0.300 375 F C 2.423 178.151 175.800 -0.121 0.000 1.090 375 F CA 0.756 58.537 58.000 -0.366 0.000 1.293 375 F CB -0.488 38.100 39.000 -0.688 0.000 1.013 375 F HN 0.137 nan 8.300 nan 0.000 0.486 376 A N -0.425 122.370 122.820 -0.042 0.000 1.930 376 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 376 A C 2.065 179.707 177.584 0.096 0.000 1.175 376 A CA 1.658 53.699 52.037 0.006 0.000 0.627 376 A CB -0.807 18.288 19.000 0.159 0.000 0.815 376 A HN 0.474 nan 8.150 nan 0.000 0.443 377 Q N -1.117 118.711 119.800 0.046 0.000 2.079 377 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 377 Q C 1.667 177.679 176.000 0.020 0.000 0.974 377 Q CA 1.823 57.649 55.803 0.039 0.000 0.840 377 Q CB -0.579 28.189 28.738 0.050 0.000 0.898 377 Q HN 0.619 nan 8.270 nan 0.000 0.430 378 F N 0.031 119.877 119.950 -0.174 0.000 2.075 378 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 378 F C 2.191 177.859 175.800 -0.219 0.000 1.113 378 F CA 1.862 59.741 58.000 -0.202 0.000 1.218 378 F CB -0.581 38.241 39.000 -0.295 0.000 0.984 378 F HN 0.008 nan 8.300 nan 0.000 0.472 379 S N -0.111 115.434 115.700 -0.259 0.000 2.359 379 S HA -0.322 4.148 4.470 -0.000 0.000 0.224 379 S C 1.995 176.580 174.600 -0.025 0.000 1.035 379 S CA 1.626 59.723 58.200 -0.171 0.000 1.018 379 S CB -0.596 62.484 63.200 -0.199 0.000 0.876 379 S HN 0.591 nan 8.310 nan 0.000 0.448 380 Q N 0.655 120.463 119.800 0.014 0.000 2.084 380 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 380 Q C 1.309 177.220 176.000 -0.148 0.000 0.978 380 Q CA 1.599 57.350 55.803 -0.087 0.000 0.844 380 Q CB -0.139 28.499 28.738 -0.166 0.000 0.898 380 Q HN 0.371 nan 8.270 nan 0.000 0.426 381 D N 0.435 120.745 120.400 -0.150 0.000 2.123 381 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 381 D C 1.829 178.030 176.300 -0.164 0.000 0.992 381 D CA 1.160 55.070 54.000 -0.150 0.000 0.833 381 D CB -0.187 40.530 40.800 -0.137 0.000 0.954 381 D HN 0.370 nan 8.370 nan 0.000 0.455 382 I N 0.630 121.067 120.570 -0.222 0.000 2.226 382 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 382 I C 2.532 178.614 176.117 -0.059 0.000 1.100 382 I CA 1.335 62.556 61.300 -0.132 0.000 1.374 382 I CB -0.497 37.448 38.000 -0.093 0.000 1.057 382 I HN 0.026 nan 8.210 nan 0.000 0.413 383 G N 1.050 109.806 108.800 -0.073 0.000 2.418 383 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 383 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 383 G C 1.720 176.544 174.900 -0.126 0.000 1.158 383 G CA 0.463 45.510 45.100 -0.088 0.000 0.771 383 G HN 0.261 nan 8.290 nan 0.000 0.545 384 L N 0.610 121.739 121.223 -0.157 0.000 2.083 384 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 384 L C 3.340 180.121 176.870 -0.149 0.000 1.083 384 L CA 0.916 55.654 54.840 -0.170 0.000 0.752 384 L CB -0.292 41.679 42.059 -0.147 0.000 0.899 384 L HN 0.322 nan 8.230 nan 0.000 0.433 385 A N -0.263 122.493 122.820 -0.107 0.000 2.014 385 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 385 A C 2.492 180.021 177.584 -0.092 0.000 1.163 385 A CA 1.596 53.582 52.037 -0.085 0.000 0.652 385 A CB -0.451 18.539 19.000 -0.016 0.000 0.808 385 A HN 0.506 nan 8.150 nan 0.000 0.449 386 S N -0.276 115.377 115.700 -0.077 0.000 2.436 386 S HA 0.124 4.594 4.470 -0.000 0.000 0.228 386 S C 0.718 175.248 174.600 -0.116 0.000 1.014 386 S CA -0.129 58.040 58.200 -0.053 0.000 0.950 386 S CB -0.747 62.450 63.200 -0.005 0.000 0.784 386 S HN 0.376 nan 8.310 nan 0.000 0.504 387 L N 2.654 123.738 121.223 -0.232 0.000 2.654 387 L HA 0.260 4.600 4.340 -0.000 0.000 0.271 387 L C 1.564 178.090 176.870 -0.573 0.000 1.169 387 L CA 0.645 55.201 54.840 -0.473 0.000 0.947 387 L CB -0.589 41.039 42.059 -0.718 0.000 1.232 387 L HN 0.588 nan 8.230 nan 0.000 0.486 388 G N 2.407 111.050 108.800 -0.262 0.000 2.155 388 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 388 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 388 G C 0.422 175.365 174.900 0.073 0.000 0.983 388 G CA 0.138 45.302 45.100 0.106 0.000 0.676 388 G HN 0.932 nan 8.290 nan 0.000 0.528 389 A N 0.015 122.828 122.820 -0.013 0.000 2.287 389 A HA 0.814 5.134 4.320 -0.000 0.000 0.273 389 A C 1.162 178.771 177.584 0.041 0.000 1.091 389 A CA 0.845 52.874 52.037 -0.013 0.000 0.817 389 A CB 0.424 19.406 19.000 -0.030 0.000 1.069 389 A HN 1.980 nan 8.150 nan 0.000 0.492 390 S N 0.117 115.837 115.700 0.034 0.000 2.596 390 S HA 0.097 4.567 4.470 -0.000 0.000 0.260 390 S C 0.211 174.847 174.600 0.059 0.000 1.336 390 S CA 0.239 58.469 58.200 0.050 0.000 0.993 390 S CB 0.420 63.642 63.200 0.036 0.000 0.923 390 S HN 0.586 nan 8.310 nan 0.000 0.567 391 D N 1.079 121.517 120.400 0.063 0.000 2.178 391 D HA -0.047 4.593 4.640 -0.000 0.000 0.201 391 D C 1.816 178.155 176.300 0.066 0.000 0.980 391 D CA 1.472 55.512 54.000 0.067 0.000 0.842 391 D CB -0.392 40.445 40.800 0.061 0.000 0.948 391 D HN 0.755 nan 8.370 nan 0.000 0.472 392 E N 0.467 120.701 120.200 0.056 0.000 2.106 392 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 392 E C 1.860 178.504 176.600 0.072 0.000 0.984 392 E CA 0.858 57.292 56.400 0.057 0.000 0.806 392 E CB -0.047 29.679 29.700 0.043 0.000 0.750 392 E HN 0.114 nan 8.360 nan 0.000 0.458 393 E N 0.169 120.409 120.200 0.066 0.000 2.216 393 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 393 E C 1.610 178.277 176.600 0.111 0.000 0.988 393 E CA 0.433 56.884 56.400 0.084 0.000 0.834 393 E CB 0.028 29.754 29.700 0.044 0.000 0.772 393 E HN 0.138 nan 8.360 nan 0.000 0.479 394 I N 0.858 121.486 120.570 0.097 0.000 2.315 394 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 394 I C 2.239 178.435 176.117 0.131 0.000 1.117 394 I CA 1.259 62.624 61.300 0.109 0.000 1.404 394 I CB -0.865 37.196 38.000 0.101 0.000 1.071 394 I HN 0.306 nan 8.210 nan 0.000 0.419 395 E N 1.054 121.327 120.200 0.121 0.000 2.077 395 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 395 E C 2.162 178.864 176.600 0.170 0.000 0.989 395 E CA 1.146 57.625 56.400 0.131 0.000 0.800 395 E CB 0.182 29.939 29.700 0.096 0.000 0.746 395 E HN 0.401 nan 8.360 nan 0.000 0.452 396 K N 0.194 120.695 120.400 0.167 0.000 2.026 396 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 396 K C 2.282 179.002 176.600 0.200 0.000 1.048 396 K CA 1.073 57.479 56.287 0.198 0.000 0.929 396 K CB -0.114 32.527 32.500 0.235 0.000 0.713 396 K HN 0.180 nan 8.250 nan 0.000 0.439 397 L N 0.339 121.681 121.223 0.197 0.000 2.093 397 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 397 L C 2.601 179.611 176.870 0.234 0.000 1.085 397 L CA 0.781 55.730 54.840 0.182 0.000 0.755 397 L CB -0.364 41.791 42.059 0.159 0.000 0.904 397 L HN 0.168 nan 8.230 nan 0.000 0.435 398 S N -0.818 115.023 115.700 0.235 0.000 2.382 398 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 398 S C 1.963 176.784 174.600 0.368 0.000 1.027 398 S CA 1.879 60.247 58.200 0.280 0.000 0.991 398 S CB -0.117 63.219 63.200 0.227 0.000 0.823 398 S HN 0.448 nan 8.310 nan 0.000 0.469 399 T N 2.227 116.987 114.554 0.344 0.000 2.857 399 T HA 0.009 4.359 4.350 -0.000 0.000 0.266 399 T C 1.668 176.627 174.700 0.432 0.000 1.048 399 T CA 1.064 63.403 62.100 0.398 0.000 1.139 399 T CB -0.361 68.769 68.868 0.436 0.000 0.874 399 T HN 0.266 nan 8.240 nan 0.000 0.455 400 L N 0.494 121.904 121.223 0.313 0.000 2.046 400 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 400 L C 2.125 179.203 176.870 0.348 0.000 1.077 400 L CA 1.620 56.613 54.840 0.256 0.000 0.747 400 L CB -0.887 41.202 42.059 0.049 0.000 0.896 400 L HN 0.293 nan 8.230 nan 0.000 0.432 401 Y N -1.165 119.281 120.300 0.243 0.000 2.165 401 Y HA -0.320 4.230 4.550 -0.000 0.000 0.286 401 Y C 2.418 178.483 175.900 0.275 0.000 1.155 401 Y CA 2.290 60.550 58.100 0.267 0.000 1.164 401 Y CB -0.528 38.106 38.460 0.289 0.000 0.978 401 Y HN 0.422 nan 8.280 nan 0.000 0.513 402 W N 0.146 121.547 121.300 0.167 0.000 2.355 402 W HA -0.267 4.393 4.660 -0.000 0.000 0.309 402 W C 0.809 177.218 176.519 -0.183 0.000 1.206 402 W CA 1.732 59.012 57.345 -0.108 0.000 1.284 402 W CB -0.712 28.402 29.460 -0.576 0.000 1.145 402 W HN 0.151 nan 8.180 nan 0.000 0.502 403 F N 0.846 120.977 119.950 0.301 0.000 2.773 403 F HA -0.009 4.518 4.527 -0.000 0.000 0.304 403 F C 1.976 177.865 175.800 0.147 0.000 1.129 403 F CA 1.451 59.614 58.000 0.271 0.000 1.378 403 F CB -0.332 38.843 39.000 0.292 0.000 1.095 403 F HN -0.189 nan 8.300 nan 0.000 0.565 404 T N -5.549 109.093 114.554 0.147 0.000 3.400 404 T HA 0.073 4.423 4.350 -0.000 0.000 0.228 404 T C 1.646 176.301 174.700 -0.076 0.000 0.992 404 T CA 0.540 62.697 62.100 0.094 0.000 1.222 404 T CB -0.661 68.400 68.868 0.321 0.000 1.236 404 T HN -0.173 nan 8.240 nan 0.000 0.357 405 V N 2.021 121.872 119.914 -0.104 0.000 2.515 405 V HA 0.009 4.129 4.120 -0.000 0.000 0.250 405 V C 2.663 178.470 176.094 -0.478 0.000 1.058 405 V CA 2.181 64.351 62.300 -0.216 0.000 1.064 405 V CB -0.689 30.738 31.823 -0.660 0.000 0.675 405 V HN 0.447 nan 8.190 nan 0.000 0.461 406 E N -0.737 119.122 120.200 -0.568 0.000 2.099 406 E HA 0.117 4.467 4.350 -0.000 0.000 0.191 406 E C 0.947 176.843 176.600 -1.173 0.000 0.962 406 E CA 0.766 56.682 56.400 -0.806 0.000 0.826 406 E CB 0.205 29.463 29.700 -0.736 0.000 0.788 406 E HN 0.571 nan 8.360 nan 0.000 0.461 407 F N -0.543 119.088 119.950 -0.531 0.000 2.815 407 F HA 0.431 4.958 4.527 -0.000 0.000 0.335 407 F C 0.593 176.266 175.800 -0.212 0.000 1.179 407 F CA -0.395 57.398 58.000 -0.346 0.000 1.204 407 F CB 1.019 39.835 39.000 -0.305 0.000 1.050 407 F HN -0.064 nan 8.300 nan 0.000 0.510 408 G N 1.223 109.761 108.800 -0.437 0.000 2.503 408 G HA2 0.564 4.524 3.960 -0.000 0.000 0.257 408 G HA3 0.564 4.524 3.960 -0.000 0.000 0.257 408 G C -0.627 173.904 174.900 -0.614 0.000 1.214 408 G CA -0.198 44.562 45.100 -0.567 0.000 0.839 408 G HN 0.144 nan 8.290 nan 0.000 0.559 409 L N -0.064 121.077 121.223 -0.136 0.000 2.323 409 L HA 0.650 4.990 4.340 -0.000 0.000 0.265 409 L C 0.010 176.964 176.870 0.140 0.000 1.012 409 L CA -0.994 53.837 54.840 -0.016 0.000 0.820 409 L CB 2.323 44.350 42.059 -0.053 0.000 1.334 409 L HN 0.785 nan 8.230 nan 0.000 0.427 410 C N -1.048 118.274 119.300 0.037 0.000 2.994 410 C HA 0.875 5.335 4.460 -0.000 0.000 0.305 410 C C -0.000 174.900 174.990 -0.150 0.000 1.251 410 C CA -1.086 57.844 59.018 -0.147 0.000 1.478 410 C CB 1.015 28.479 27.740 -0.460 0.000 1.922 410 C HN 0.902 nan 8.230 nan 0.000 0.472 411 K N 1.137 121.437 120.400 -0.167 0.000 2.262 411 K HA 0.630 4.950 4.320 -0.000 0.000 0.282 411 K C -0.360 176.153 176.600 -0.145 0.000 1.066 411 K CA -0.054 56.157 56.287 -0.126 0.000 0.901 411 K CB 0.280 32.726 32.500 -0.090 0.000 1.089 411 K HN 0.864 nan 8.250 nan 0.000 0.476 412 Q N 2.063 121.792 119.800 -0.118 0.000 2.401 412 Q HA 0.253 4.593 4.340 -0.000 0.000 0.260 412 Q C -0.864 175.088 176.000 -0.079 0.000 1.034 412 Q CA -0.638 55.104 55.803 -0.103 0.000 0.737 412 Q CB 0.572 29.253 28.738 -0.096 0.000 1.227 412 Q HN 0.960 nan 8.270 nan 0.000 0.488 413 N N 1.681 120.340 118.700 -0.068 0.000 2.696 413 N HA -0.282 4.458 4.740 -0.000 0.000 0.256 413 N C 0.651 176.128 175.510 -0.055 0.000 1.031 413 N CA 0.178 53.195 53.050 -0.054 0.000 0.730 413 N CB -0.817 37.641 38.487 -0.048 0.000 0.894 413 N HN 1.106 nan 8.380 nan 0.000 0.544 414 G N -0.795 107.972 108.800 -0.055 0.000 2.220 414 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.269 414 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.269 414 G C -0.082 174.781 174.900 -0.061 0.000 0.977 414 G CA 1.039 46.108 45.100 -0.053 0.000 0.634 414 G HN 0.623 nan 8.290 nan 0.000 0.539 415 E N -0.553 119.603 120.200 -0.072 0.000 2.202 415 E HA 0.557 4.907 4.350 -0.000 0.000 0.272 415 E C -0.384 176.160 176.600 -0.094 0.000 0.951 415 E CA -0.920 55.429 56.400 -0.085 0.000 0.813 415 E CB 2.491 32.136 29.700 -0.092 0.000 1.151 415 E HN 0.060 nan 8.360 nan 0.000 0.398 416 V N 3.709 123.561 119.914 -0.104 0.000 2.383 416 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 416 V C 0.080 176.097 176.094 -0.129 0.000 1.036 416 V CA -0.410 61.827 62.300 -0.106 0.000 0.889 416 V CB 0.733 32.497 31.823 -0.097 0.000 0.985 416 V HN 0.495 nan 8.190 nan 0.000 0.459 417 K N 2.899 123.230 120.400 -0.116 0.000 2.350 417 K HA 0.825 5.145 4.320 -0.000 0.000 0.241 417 K C -0.330 176.205 176.600 -0.108 0.000 0.994 417 K CA -0.659 55.557 56.287 -0.118 0.000 0.839 417 K CB 2.614 35.055 32.500 -0.098 0.000 1.244 417 K HN 0.649 nan 8.250 nan 0.000 0.443 418 A N 1.201 123.937 122.820 -0.141 0.000 2.301 418 A HA 0.454 4.774 4.320 -0.000 0.000 0.312 418 A C -0.169 177.318 177.584 -0.162 0.000 1.182 418 A CA -0.288 51.630 52.037 -0.199 0.000 0.826 418 A CB -0.014 18.826 19.000 -0.266 0.000 1.134 418 A HN 0.869 nan 8.150 nan 0.000 0.501 419 Y N 0.997 121.147 120.300 -0.250 0.000 2.448 419 Y HA 0.468 5.018 4.550 0.000 0.000 0.257 419 Y C 0.891 176.548 175.900 -0.404 0.000 1.089 419 Y CA -0.303 57.619 58.100 -0.296 0.000 1.245 419 Y CB -0.438 37.972 38.460 -0.083 0.000 1.282 419 Y HN 0.633 nan 8.280 nan 0.000 0.529 420 G N 1.393 109.728 108.800 -0.775 0.000 2.340 420 G HA2 0.334 4.293 3.960 -0.000 0.000 0.245 420 G HA3 0.334 4.293 3.960 -0.000 0.000 0.245 420 G C 0.918 175.417 174.900 -0.669 0.000 1.294 420 G CA 0.138 44.785 45.100 -0.756 0.000 0.896 420 G HN 0.647 nan 8.290 nan 0.000 0.522 421 A N 2.583 124.975 122.820 -0.713 0.000 1.940 421 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 421 A C 2.618 179.880 177.584 -0.536 0.000 1.176 421 A CA 2.177 53.771 52.037 -0.738 0.000 0.631 421 A CB -0.716 17.515 19.000 -1.282 0.000 0.814 421 A HN 1.034 nan 8.150 nan 0.000 0.446 422 G N -0.725 107.652 108.800 -0.706 0.000 2.471 422 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.219 422 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.219 422 G C 1.440 176.064 174.900 -0.460 0.000 1.125 422 G CA 1.022 45.697 45.100 -0.708 0.000 0.775 422 G HN 0.456 nan 8.290 nan 0.000 0.548 423 L N -0.665 120.265 121.223 -0.489 0.000 2.200 423 L HA 0.269 4.609 4.340 -0.000 0.000 0.200 423 L C 2.532 179.242 176.870 -0.267 0.000 1.072 423 L CA 0.146 54.811 54.840 -0.292 0.000 0.787 423 L CB -0.279 41.585 42.059 -0.325 0.000 0.957 423 L HN 0.066 nan 8.230 nan 0.000 0.459 424 L N -0.084 120.936 121.223 -0.339 0.000 2.456 424 L HA -0.077 4.263 4.340 -0.000 0.000 0.224 424 L C 2.087 178.895 176.870 -0.105 0.000 1.148 424 L CA 0.966 55.624 54.840 -0.303 0.000 0.825 424 L CB -0.335 41.344 42.059 -0.633 0.000 0.937 424 L HN 0.354 nan 8.230 nan 0.000 0.450 425 S N -3.383 112.256 115.700 -0.102 0.000 2.539 425 S HA 0.114 4.584 4.470 -0.000 0.000 0.221 425 S C 0.611 175.227 174.600 0.026 0.000 0.987 425 S CA -0.448 57.758 58.200 0.010 0.000 0.929 425 S CB 0.452 63.723 63.200 0.118 0.000 0.832 425 S HN 0.154 nan 8.310 nan 0.000 0.492 426 S N 0.267 115.952 115.700 -0.024 0.000 2.707 426 S HA 0.457 4.927 4.470 -0.000 0.000 0.303 426 S C 0.056 174.619 174.600 -0.062 0.000 1.132 426 S CA -0.729 57.471 58.200 0.001 0.000 1.046 426 S CB 0.826 64.057 63.200 0.053 0.000 1.004 426 S HN 0.340 nan 8.310 nan 0.000 0.483 427 Y N 4.868 125.075 120.300 -0.155 0.000 2.145 427 Y HA 0.028 4.578 4.550 -0.000 0.000 0.286 427 Y C 2.110 177.891 175.900 -0.200 0.000 1.145 427 Y CA 2.530 60.508 58.100 -0.203 0.000 1.148 427 Y CB -0.616 37.729 38.460 -0.191 0.000 0.981 427 Y HN 0.780 nan 8.280 nan 0.000 0.507 428 G N -0.687 108.132 108.800 0.032 0.000 2.421 428 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 428 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 428 G C 1.520 176.055 174.900 -0.608 0.000 1.171 428 G CA 1.018 46.062 45.100 -0.094 0.000 0.775 428 G HN 0.481 nan 8.290 nan 0.000 0.543 429 E N -0.662 119.161 120.200 -0.628 0.000 2.152 429 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 429 E C 2.337 178.750 176.600 -0.311 0.000 0.983 429 E CA 0.159 56.219 56.400 -0.566 0.000 0.818 429 E CB -0.112 29.499 29.700 -0.149 0.000 0.758 429 E HN 0.293 nan 8.360 nan 0.000 0.467 430 L N 0.560 121.584 121.223 -0.332 0.000 2.083 430 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 430 L C 1.844 178.480 176.870 -0.391 0.000 1.083 430 L CA 1.510 56.134 54.840 -0.360 0.000 0.752 430 L CB -0.228 41.581 42.059 -0.417 0.000 0.899 430 L HN 0.204 nan 8.230 nan 0.000 0.433 431 L N -1.616 119.329 121.223 -0.464 0.000 2.044 431 L HA -0.216 4.124 4.340 -0.000 0.000 0.205 431 L C 2.597 179.390 176.870 -0.127 0.000 1.075 431 L CA 1.409 56.047 54.840 -0.337 0.000 0.747 431 L CB -0.661 41.196 42.059 -0.338 0.000 0.903 431 L HN 0.410 nan 8.230 nan 0.000 0.435 432 H N 0.190 119.119 119.070 -0.235 0.000 2.319 432 H HA -0.244 4.312 4.556 -0.000 0.000 0.299 432 H C 2.490 177.774 175.328 -0.074 0.000 1.092 432 H CA 2.204 58.178 56.048 -0.124 0.000 1.302 432 H CB -0.341 29.300 29.762 -0.201 0.000 1.373 432 H HN 0.584 nan 8.280 nan 0.000 0.497 433 C N 0.035 119.169 119.300 -0.278 0.000 2.411 433 C HA -0.010 4.450 4.460 -0.000 0.000 0.279 433 C C 2.309 177.079 174.990 -0.367 0.000 1.288 433 C CA 0.699 59.388 59.018 -0.549 0.000 1.764 433 C CB -1.270 25.899 27.740 -0.952 0.000 1.974 433 C HN 0.581 nan 8.230 nan 0.000 0.498 434 L N 2.147 123.238 121.223 -0.220 0.000 2.640 434 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 434 L C 1.569 178.359 176.870 -0.134 0.000 1.123 434 L CA 0.266 55.006 54.840 -0.167 0.000 0.900 434 L CB -0.414 41.548 42.059 -0.162 0.000 1.146 434 L HN 0.549 nan 8.230 nan 0.000 0.484 435 S N -0.965 114.654 115.700 -0.136 0.000 2.661 435 S HA 0.133 4.603 4.470 -0.000 0.000 0.265 435 S C 0.813 175.355 174.600 -0.098 0.000 1.225 435 S CA -0.447 57.696 58.200 -0.095 0.000 0.986 435 S CB 1.212 64.372 63.200 -0.066 0.000 1.008 435 S HN 0.069 nan 8.310 nan 0.000 0.565 436 E N 0.096 120.262 120.200 -0.057 0.000 2.478 436 E HA 0.119 4.469 4.350 -0.000 0.000 0.194 436 E C 1.650 178.232 176.600 -0.029 0.000 1.045 436 E CA 0.434 56.810 56.400 -0.041 0.000 0.868 436 E CB -0.177 29.509 29.700 -0.023 0.000 0.885 436 E HN 0.725 nan 8.360 nan 0.000 0.505 437 E N 0.864 121.046 120.200 -0.031 0.000 2.028 437 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 437 E C -1.197 175.409 176.600 0.009 0.000 0.988 437 E CA 0.699 57.110 56.400 0.019 0.000 0.799 437 E CB -0.844 28.923 29.700 0.112 0.000 0.755 437 E HN 0.301 nan 8.360 nan 0.000 0.447 438 P HA 0.047 nan 4.420 nan 0.000 0.276 438 P C -0.790 176.519 177.300 0.015 0.000 1.252 438 P CA 0.083 63.191 63.100 0.014 0.000 0.802 438 P CB 0.712 32.458 31.700 0.076 0.000 1.035 439 E N 1.106 121.310 120.200 0.006 0.000 2.046 439 E HA 0.280 4.630 4.350 -0.000 0.000 0.279 439 E C -0.759 175.805 176.600 -0.060 0.000 0.989 439 E CA -0.673 55.706 56.400 -0.034 0.000 0.798 439 E CB 0.187 29.855 29.700 -0.055 0.000 1.086 439 E HN 0.297 nan 8.360 nan 0.000 0.399 440 I N 4.886 125.430 120.570 -0.043 0.000 2.315 440 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 440 I C 0.417 176.469 176.117 -0.109 0.000 1.006 440 I CA -0.084 61.185 61.300 -0.050 0.000 1.265 440 I CB 0.960 38.956 38.000 -0.005 0.000 1.387 440 I HN 0.281 nan 8.210 nan 0.000 0.475 441 R N 4.328 124.699 120.500 -0.214 0.000 2.832 441 R HA 0.820 5.160 4.340 -0.000 0.000 0.271 441 R C -0.495 175.798 176.300 -0.011 0.000 0.996 441 R CA -1.131 54.852 56.100 -0.193 0.000 0.977 441 R CB 1.542 31.584 30.300 -0.430 0.000 1.168 441 R HN 0.657 nan 8.270 nan 0.000 0.482 442 A N 1.871 124.742 122.820 0.084 0.000 2.462 442 A HA 0.133 4.453 4.320 -0.000 0.000 0.243 442 A C -0.491 177.307 177.584 0.356 0.000 1.076 442 A CA -0.149 51.993 52.037 0.175 0.000 0.773 442 A CB 0.007 19.071 19.000 0.107 0.000 1.010 442 A HN 0.616 nan 8.150 nan 0.000 0.493 443 F N 1.850 121.941 119.950 0.234 0.000 2.506 443 F HA 0.413 4.940 4.527 -0.000 0.000 0.371 443 F C -0.068 175.823 175.800 0.152 0.000 1.078 443 F CA -0.253 57.901 58.000 0.257 0.000 1.195 443 F CB 0.427 39.541 39.000 0.189 0.000 1.099 443 F HN 0.603 nan 8.300 nan 0.000 0.548 444 D N 7.838 127.897 120.400 -0.567 0.000 2.686 444 D HA 0.395 5.035 4.640 -0.000 0.000 0.249 444 D C -2.243 173.596 176.300 -0.767 0.000 1.260 444 D CA -1.939 51.696 54.000 -0.608 0.000 0.910 444 D CB 2.208 42.892 40.800 -0.193 0.000 1.323 444 D HN 0.172 nan 8.370 nan 0.000 0.561 445 P HA -0.150 nan 4.420 nan 0.000 0.216 445 P C 0.975 178.071 177.300 -0.340 0.000 1.150 445 P CA 0.786 63.568 63.100 -0.530 0.000 0.837 445 P CB 0.371 31.861 31.700 -0.350 0.000 0.786 446 E N -0.174 119.984 120.200 -0.070 0.000 2.072 446 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 446 E C 1.989 178.576 176.600 -0.022 0.000 0.985 446 E CA 1.497 57.953 56.400 0.094 0.000 0.801 446 E CB -1.103 28.667 29.700 0.117 0.000 0.750 446 E HN 0.060 nan 8.360 nan 0.000 0.452 447 A N 0.658 123.417 122.820 -0.101 0.000 1.873 447 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 447 A C 2.423 179.857 177.584 -0.251 0.000 1.186 447 A CA 2.049 54.038 52.037 -0.081 0.000 0.616 447 A CB -0.985 18.032 19.000 0.028 0.000 0.823 447 A HN 0.347 nan 8.150 nan 0.000 0.442 448 A N -0.127 122.337 122.820 -0.593 0.000 1.902 448 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 448 A C 2.472 179.912 177.584 -0.240 0.000 1.181 448 A CA 2.013 53.539 52.037 -0.852 0.000 0.623 448 A CB -0.996 17.574 19.000 -0.717 0.000 0.818 448 A HN 1.089 nan 8.150 nan 0.000 0.443 449 A N -0.283 122.469 122.820 -0.112 0.000 2.019 449 A HA 0.058 4.378 4.320 -0.000 0.000 0.219 449 A C 1.975 179.627 177.584 0.114 0.000 1.164 449 A CA 1.913 53.975 52.037 0.043 0.000 0.644 449 A CB -0.765 18.250 19.000 0.025 0.000 0.805 449 A HN 1.207 nan 8.150 nan 0.000 0.449 450 V N -3.010 116.943 119.914 0.064 0.000 3.578 450 V HA 0.234 4.354 4.120 -0.000 0.000 0.290 450 V C 0.520 176.663 176.094 0.083 0.000 1.376 450 V CA 0.263 62.612 62.300 0.082 0.000 1.083 450 V CB -0.684 31.177 31.823 0.064 0.000 0.911 450 V HN 0.383 nan 8.190 nan 0.000 0.433 451 Q N 2.979 122.817 119.800 0.064 0.000 2.286 451 Q HA 0.401 4.741 4.340 -0.000 0.000 0.267 451 Q C -2.657 173.496 176.000 0.255 0.000 1.028 451 Q CA -1.602 54.240 55.803 0.065 0.000 0.901 451 Q CB 0.902 29.509 28.738 -0.219 0.000 1.183 451 Q HN 0.376 nan 8.270 nan 0.000 0.392 452 P HA 0.196 nan 4.420 nan 0.000 0.275 452 P C -1.581 175.914 177.300 0.326 0.000 1.228 452 P CA -0.071 63.130 63.100 0.167 0.000 0.786 452 P CB 0.323 32.059 31.700 0.060 0.000 0.927 453 Y N -0.974 119.365 120.300 0.065 0.000 2.670 453 Y HA 0.749 5.299 4.550 -0.000 0.000 0.334 453 Y C -1.259 174.563 175.900 -0.130 0.000 1.185 453 Y CA -1.366 56.737 58.100 0.005 0.000 1.053 453 Y CB 1.049 39.432 38.460 -0.128 0.000 1.298 453 Y HN 0.405 nan 8.280 nan 0.000 0.459 454 Q N -0.378 119.466 119.800 0.073 0.000 2.495 454 Q HA 0.472 4.812 4.340 -0.000 0.000 0.287 454 Q C -1.490 174.616 176.000 0.177 0.000 1.078 454 Q CA -0.656 55.151 55.803 0.007 0.000 0.793 454 Q CB 2.179 30.919 28.738 0.004 0.000 1.459 454 Q HN 0.651 nan 8.270 nan 0.000 0.422 455 D N -0.663 119.832 120.400 0.159 0.000 2.501 455 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 455 D C 0.291 176.709 176.300 0.197 0.000 1.202 455 D CA -0.102 54.085 54.000 0.312 0.000 0.829 455 D CB 0.414 41.426 40.800 0.355 0.000 1.023 455 D HN 0.384 nan 8.370 nan 0.000 0.499 456 Q N 0.486 120.349 119.800 0.105 0.000 2.252 456 Q HA 0.119 4.459 4.340 -0.000 0.000 0.195 456 Q C 1.188 177.191 176.000 0.004 0.000 0.974 456 Q CA 1.310 57.141 55.803 0.047 0.000 0.846 456 Q CB -0.368 28.374 28.738 0.007 0.000 0.943 456 Q HN 0.482 nan 8.270 nan 0.000 0.516 457 T N -1.635 112.899 114.554 -0.033 0.000 2.880 457 T HA 0.401 4.751 4.350 -0.000 0.000 0.279 457 T C 0.111 174.781 174.700 -0.051 0.000 0.990 457 T CA -0.729 61.282 62.100 -0.149 0.000 0.938 457 T CB 0.302 69.068 68.868 -0.170 0.000 1.206 457 T HN -0.074 nan 8.240 nan 0.000 0.573 458 Y N 0.384 120.625 120.300 -0.098 0.000 2.457 458 Y HA 0.374 4.924 4.550 -0.000 0.000 0.341 458 Y C 1.023 176.851 175.900 -0.121 0.000 1.240 458 Y CA -0.855 57.159 58.100 -0.143 0.000 1.437 458 Y CB -0.081 38.111 38.460 -0.447 0.000 1.328 458 Y HN 0.549 nan 8.280 nan 0.000 0.588 459 Q N 0.853 120.677 119.800 0.039 0.000 2.289 459 Q HA 0.066 4.406 4.340 -0.000 0.000 0.273 459 Q C 1.035 176.951 176.000 -0.139 0.000 1.029 459 Q CA 0.427 56.099 55.803 -0.218 0.000 0.896 459 Q CB 0.814 29.130 28.738 -0.703 0.000 1.182 459 Q HN 0.760 nan 8.270 nan 0.000 0.385 460 S N 1.374 117.049 115.700 -0.042 0.000 2.436 460 S HA 0.088 4.558 4.470 -0.000 0.000 0.228 460 S C 0.584 175.142 174.600 -0.070 0.000 1.014 460 S CA -0.011 58.211 58.200 0.036 0.000 0.950 460 S CB 0.446 63.677 63.200 0.051 0.000 0.784 460 S HN 0.282 nan 8.310 nan 0.000 0.504 461 V N 1.653 121.462 119.914 -0.175 0.000 2.540 461 V HA 0.571 4.691 4.120 -0.000 0.000 0.302 461 V C -1.475 174.449 176.094 -0.284 0.000 1.035 461 V CA -0.890 61.297 62.300 -0.190 0.000 0.873 461 V CB 1.309 33.047 31.823 -0.141 0.000 0.992 461 V HN 0.366 nan 8.190 nan 0.000 0.428 462 Y N 3.116 123.416 120.300 -0.000 0.000 2.499 462 Y HA 0.695 5.245 4.550 -0.000 0.000 0.347 462 Y C -0.567 175.277 175.900 -0.093 0.000 0.987 462 Y CA -1.096 57.071 58.100 0.110 0.000 1.044 462 Y CB 2.004 40.506 38.460 0.071 0.000 1.245 462 Y HN 0.499 nan 8.280 nan 0.000 0.461 463 F N 1.684 121.849 119.950 0.359 0.000 2.427 463 F HA 0.563 5.090 4.527 -0.000 0.000 0.346 463 F C -0.224 175.710 175.800 0.223 0.000 1.120 463 F CA -0.986 57.179 58.000 0.275 0.000 1.033 463 F CB 1.534 40.748 39.000 0.357 0.000 1.126 463 F HN 0.159 nan 8.300 nan 0.000 0.462 464 V N 4.190 124.288 119.914 0.308 0.000 2.435 464 V HA 0.622 4.742 4.120 -0.000 0.000 0.290 464 V C -0.470 175.748 176.094 0.207 0.000 1.030 464 V CA -0.383 62.028 62.300 0.184 0.000 0.881 464 V CB 1.568 33.438 31.823 0.078 0.000 0.983 464 V HN 0.818 nan 8.190 nan 0.000 0.445 465 S N 4.754 120.509 115.700 0.091 0.000 2.565 465 S HA 0.506 4.976 4.470 -0.000 0.000 0.290 465 S C 0.602 175.157 174.600 -0.074 0.000 1.150 465 S CA -0.723 57.502 58.200 0.041 0.000 1.058 465 S CB 1.761 64.863 63.200 -0.163 0.000 1.032 465 S HN 0.722 nan 8.310 nan 0.000 0.510 466 E N 1.390 121.573 120.200 -0.029 0.000 2.077 466 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 466 E C 0.912 177.416 176.600 -0.160 0.000 0.989 466 E CA 1.420 57.780 56.400 -0.067 0.000 0.800 466 E CB -0.219 29.470 29.700 -0.018 0.000 0.746 466 E HN 0.868 nan 8.360 nan 0.000 0.452 467 S N -2.197 113.371 115.700 -0.220 0.000 2.643 467 S HA 0.330 4.800 4.470 -0.000 0.000 0.270 467 S C 0.262 174.611 174.600 -0.417 0.000 1.166 467 S CA -0.744 57.257 58.200 -0.331 0.000 0.815 467 S CB -0.051 63.056 63.200 -0.155 0.000 1.139 467 S HN -0.095 nan 8.310 nan 0.000 0.472 468 F N 1.071 120.891 119.950 -0.216 0.000 2.206 468 F HA 0.146 4.673 4.527 -0.000 0.000 0.298 468 F C 3.017 178.724 175.800 -0.155 0.000 1.090 468 F CA 1.352 59.172 58.000 -0.299 0.000 1.323 468 F CB -0.725 38.099 39.000 -0.295 0.000 1.028 468 F HN 0.630 nan 8.300 nan 0.000 0.492 469 S N -0.242 115.505 115.700 0.079 0.000 2.370 469 S HA -0.271 4.199 4.470 -0.000 0.000 0.226 469 S C 1.864 176.512 174.600 0.079 0.000 1.033 469 S CA 1.898 60.144 58.200 0.077 0.000 1.011 469 S CB -0.471 62.761 63.200 0.053 0.000 0.852 469 S HN 0.496 nan 8.310 nan 0.000 0.457 470 D N 0.319 120.748 120.400 0.049 0.000 2.117 470 D HA 0.037 4.677 4.640 -0.000 0.000 0.198 470 D C 1.984 178.382 176.300 0.163 0.000 0.982 470 D CA 1.149 55.197 54.000 0.080 0.000 0.828 470 D CB -0.289 40.540 40.800 0.047 0.000 0.967 470 D HN 0.369 nan 8.370 nan 0.000 0.464 471 A N 0.481 123.390 122.820 0.149 0.000 1.933 471 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 471 A C 2.134 180.007 177.584 0.483 0.000 1.175 471 A CA 1.475 53.694 52.037 0.304 0.000 0.628 471 A CB -0.614 18.258 19.000 -0.213 0.000 0.814 471 A HN 0.201 nan 8.150 nan 0.000 0.444 472 K N -0.601 120.020 120.400 0.368 0.000 2.097 472 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 472 K C 1.201 177.964 176.600 0.271 0.000 1.050 472 K CA 1.581 58.126 56.287 0.431 0.000 0.938 472 K CB -0.172 32.511 32.500 0.305 0.000 0.718 472 K HN 0.377 nan 8.250 nan 0.000 0.442 473 D N 0.707 121.231 120.400 0.207 0.000 2.117 473 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 473 D C 1.758 178.153 176.300 0.158 0.000 0.982 473 D CA 1.126 55.215 54.000 0.149 0.000 0.828 473 D CB 0.058 40.924 40.800 0.110 0.000 0.967 473 D HN 0.195 nan 8.370 nan 0.000 0.464 474 K N 0.091 120.614 120.400 0.205 0.000 2.026 474 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 474 K C 2.093 178.814 176.600 0.203 0.000 1.048 474 K CA 0.519 56.910 56.287 0.173 0.000 0.929 474 K CB -0.226 32.376 32.500 0.169 0.000 0.713 474 K HN 0.040 nan 8.250 nan 0.000 0.439 475 L N 1.492 122.899 121.223 0.306 0.000 2.046 475 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 475 L C 2.128 179.112 176.870 0.191 0.000 1.077 475 L CA 1.566 56.558 54.840 0.254 0.000 0.747 475 L CB -0.219 41.969 42.059 0.215 0.000 0.896 475 L HN 0.025 nan 8.230 nan 0.000 0.432 476 R N -0.909 119.680 120.500 0.148 0.000 2.096 476 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 476 R C 2.296 178.647 176.300 0.084 0.000 1.127 476 R CA 1.534 57.691 56.100 0.095 0.000 0.968 476 R CB -0.461 29.886 30.300 0.079 0.000 0.861 476 R HN 0.427 nan 8.270 nan 0.000 0.440 477 S N 0.085 115.843 115.700 0.097 0.000 2.368 477 S HA -0.171 4.299 4.470 -0.000 0.000 0.224 477 S C 1.572 176.211 174.600 0.066 0.000 1.029 477 S CA 1.117 59.357 58.200 0.066 0.000 0.988 477 S CB -0.347 62.891 63.200 0.063 0.000 0.838 477 S HN 0.400 nan 8.310 nan 0.000 0.462 478 Y N 2.348 122.647 120.300 -0.001 0.000 2.145 478 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 478 Y C 2.380 178.269 175.900 -0.018 0.000 1.145 478 Y CA 1.207 59.301 58.100 -0.011 0.000 1.148 478 Y CB -0.725 37.735 38.460 0.001 0.000 0.981 478 Y HN 0.210 nan 8.280 nan 0.000 0.507 479 A N -1.041 121.858 122.820 0.133 0.000 2.019 479 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 479 A C 2.439 179.975 177.584 -0.080 0.000 1.164 479 A CA 1.717 53.771 52.037 0.029 0.000 0.644 479 A CB -1.237 17.803 19.000 0.066 0.000 0.805 479 A HN 0.525 nan 8.150 nan 0.000 0.449 480 S N 0.422 116.085 115.700 -0.062 0.000 2.423 480 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 480 S C 1.694 176.226 174.600 -0.114 0.000 1.014 480 S CA 1.063 59.219 58.200 -0.074 0.000 0.965 480 S CB -0.289 62.887 63.200 -0.039 0.000 0.785 480 S HN 0.734 nan 8.310 nan 0.000 0.495 481 R N 0.620 121.021 120.500 -0.165 0.000 2.721 481 R HA 0.414 4.754 4.340 -0.000 0.000 0.296 481 R C -0.367 175.786 176.300 -0.245 0.000 1.174 481 R CA -0.203 55.786 56.100 -0.185 0.000 1.129 481 R CB -0.510 29.687 30.300 -0.172 0.000 1.316 481 R HN 0.346 nan 8.270 nan 0.000 0.571 482 I N 2.028 122.458 120.570 -0.234 0.000 2.331 482 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 482 I C 0.613 176.625 176.117 -0.175 0.000 0.998 482 I CA -0.317 60.853 61.300 -0.217 0.000 1.267 482 I CB 1.637 39.521 38.000 -0.194 0.000 1.386 482 I HN 0.392 nan 8.210 nan 0.000 0.476 483 Q N 7.419 127.134 119.800 -0.143 0.000 2.337 483 Q HA 0.260 4.600 4.340 -0.000 0.000 0.255 483 Q C -0.193 175.714 176.000 -0.156 0.000 1.205 483 Q CA 0.162 55.893 55.803 -0.120 0.000 0.902 483 Q CB -0.010 28.681 28.738 -0.077 0.000 1.433 483 Q HN 0.676 nan 8.270 nan 0.000 0.471 484 R N 2.738 123.110 120.500 -0.214 0.000 2.535 484 R HA 0.400 4.740 4.340 -0.000 0.000 0.274 484 R C -2.262 173.845 176.300 -0.322 0.000 1.090 484 R CA -1.519 54.358 56.100 -0.371 0.000 0.930 484 R CB 2.144 32.074 30.300 -0.616 0.000 1.223 484 R HN 0.538 nan 8.270 nan 0.000 0.441 485 P HA 0.127 nan 4.420 nan 0.000 0.255 485 P C -1.010 176.371 177.300 0.136 0.000 1.357 485 P CA 0.299 63.410 63.100 0.019 0.000 0.839 485 P CB -0.116 31.673 31.700 0.147 0.000 1.356 486 F N -3.761 116.192 119.950 0.005 0.000 2.817 486 F HA 0.733 5.260 4.527 -0.000 0.000 0.317 486 F C -0.992 174.798 175.800 -0.016 0.000 1.168 486 F CA -1.350 56.654 58.000 0.008 0.000 0.911 486 F CB 0.501 39.524 39.000 0.038 0.000 1.337 486 F HN -0.296 nan 8.300 nan 0.000 0.464 487 S N -0.043 115.753 115.700 0.160 0.000 2.709 487 S HA 0.928 5.398 4.470 -0.000 0.000 0.302 487 S C -1.397 173.332 174.600 0.214 0.000 1.127 487 S CA -0.106 58.127 58.200 0.054 0.000 0.905 487 S CB 1.790 64.993 63.200 0.005 0.000 1.151 487 S HN 1.585 nan 8.310 nan 0.000 0.510 488 V N 0.273 120.247 119.914 0.100 0.000 2.962 488 V HA 0.832 4.952 4.120 -0.000 0.000 0.313 488 V C -1.060 175.063 176.094 0.047 0.000 1.099 488 V CA -0.834 61.524 62.300 0.096 0.000 0.971 488 V CB 1.580 33.435 31.823 0.054 0.000 1.028 488 V HN 0.926 nan 8.190 nan 0.000 0.430 489 K N 2.497 122.930 120.400 0.055 0.000 2.482 489 K HA 0.569 4.889 4.320 -0.000 0.000 0.251 489 K C -1.733 174.917 176.600 0.082 0.000 0.936 489 K CA -0.688 55.636 56.287 0.060 0.000 0.791 489 K CB 2.220 34.750 32.500 0.049 0.000 1.213 489 K HN 0.743 nan 8.250 nan 0.000 0.428 490 F N 3.104 123.010 119.950 -0.074 0.000 2.443 490 F HA 0.208 4.735 4.527 0.000 0.000 0.353 490 F C 0.022 175.807 175.800 -0.026 0.000 1.101 490 F CA -0.222 57.719 58.000 -0.097 0.000 1.226 490 F CB 0.870 39.788 39.000 -0.136 0.000 1.140 490 F HN 0.475 nan 8.300 nan 0.000 0.557 491 D N 8.408 128.433 120.400 -0.626 0.000 2.467 491 D HA 0.264 4.904 4.640 -0.000 0.000 0.220 491 D C -1.875 173.950 176.300 -0.791 0.000 1.103 491 D CA -2.415 51.318 54.000 -0.445 0.000 0.886 491 D CB 1.425 42.095 40.800 -0.218 0.000 1.025 491 D HN 0.264 nan 8.370 nan 0.000 0.514 492 P HA -0.112 nan 4.420 nan 0.000 0.226 492 P C 0.931 178.079 177.300 -0.254 0.000 1.153 492 P CA 0.632 63.493 63.100 -0.398 0.000 0.777 492 P CB 0.207 31.844 31.700 -0.105 0.000 0.794 493 Y N 1.308 121.504 120.300 -0.173 0.000 2.184 493 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 493 Y C 2.655 178.503 175.900 -0.087 0.000 1.129 493 Y CA 2.253 60.297 58.100 -0.094 0.000 1.144 493 Y CB -1.359 37.055 38.460 -0.076 0.000 0.995 493 Y HN 0.075 nan 8.280 nan 0.000 0.513 494 T N -3.591 110.985 114.554 0.037 0.000 3.040 494 T HA 0.191 4.541 4.350 -0.000 0.000 0.250 494 T C 0.512 175.199 174.700 -0.023 0.000 1.058 494 T CA -0.020 62.085 62.100 0.008 0.000 0.988 494 T CB -0.292 68.576 68.868 0.000 0.000 0.993 494 T HN 0.115 nan 8.240 nan 0.000 0.519 495 L N 0.345 121.483 121.223 -0.140 0.000 3.597 495 L HA -0.098 4.242 4.340 -0.000 0.000 0.440 495 L C 0.517 177.477 176.870 0.149 0.000 1.277 495 L CA 0.609 55.418 54.840 -0.051 0.000 0.852 495 L CB -2.338 39.842 42.059 0.201 0.000 1.708 495 L HN 0.670 nan 8.230 nan 0.000 0.885 496 A N -0.497 122.280 122.820 -0.071 0.000 2.322 496 A HA 0.925 5.245 4.320 -0.000 0.000 0.327 496 A C -0.105 177.475 177.584 -0.005 0.000 1.134 496 A CA -0.614 51.475 52.037 0.087 0.000 0.831 496 A CB 1.316 20.319 19.000 0.006 0.000 1.288 496 A HN 0.124 nan 8.150 nan 0.000 0.472 497 I N 1.783 122.402 120.570 0.082 0.000 2.339 497 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 497 I C -0.956 175.190 176.117 0.048 0.000 0.994 497 I CA -0.559 60.761 61.300 0.034 0.000 1.191 497 I CB 1.190 39.220 38.000 0.049 0.000 1.343 497 I HN 0.478 nan 8.210 nan 0.000 0.458 498 D N 6.234 126.653 120.400 0.031 0.000 2.317 498 D HA 0.227 4.867 4.640 -0.000 0.000 0.234 498 D C -0.137 176.200 176.300 0.062 0.000 1.112 498 D CA -0.211 53.807 54.000 0.029 0.000 0.840 498 D CB 2.263 43.069 40.800 0.009 0.000 1.078 498 D HN 0.065 nan 8.370 nan 0.000 0.486 499 V N 4.050 123.997 119.914 0.056 0.000 2.389 499 V HA 0.123 4.242 4.120 -0.000 0.000 0.264 499 V C 0.614 176.750 176.094 0.071 0.000 1.049 499 V CA -0.492 61.852 62.300 0.074 0.000 0.932 499 V CB 0.492 32.291 31.823 -0.039 0.000 1.011 499 V HN 0.339 nan 8.190 nan 0.000 0.475 500 L N 6.094 127.393 121.223 0.126 0.000 2.358 500 L HA 0.380 4.720 4.340 -0.000 0.000 0.274 500 L C 0.535 177.490 176.870 0.143 0.000 1.136 500 L CA -0.231 54.671 54.840 0.103 0.000 0.970 500 L CB 0.215 42.324 42.059 0.084 0.000 1.314 500 L HN 0.742 nan 8.230 nan 0.000 0.427 501 D N -0.430 120.034 120.400 0.107 0.000 2.469 501 D HA 0.068 4.708 4.640 -0.000 0.000 0.215 501 D C 0.261 176.607 176.300 0.076 0.000 1.154 501 D CA -0.024 54.050 54.000 0.124 0.000 0.832 501 D CB 0.591 41.440 40.800 0.083 0.000 1.008 501 D HN 0.368 nan 8.370 nan 0.000 0.506 502 S N -1.390 114.342 115.700 0.054 0.000 2.596 502 S HA 0.540 5.010 4.470 -0.000 0.000 0.270 502 S C -2.562 172.056 174.600 0.031 0.000 1.155 502 S CA -1.021 57.202 58.200 0.037 0.000 0.827 502 S CB 2.045 65.260 63.200 0.025 0.000 1.130 502 S HN -0.291 nan 8.310 nan 0.000 0.467 503 P HA -0.020 nan 4.420 nan 0.000 0.218 503 P C 1.439 178.748 177.300 0.015 0.000 1.149 503 P CA 0.912 64.023 63.100 0.019 0.000 0.817 503 P CB 0.119 31.828 31.700 0.015 0.000 0.785 504 Q N -0.645 119.162 119.800 0.013 0.000 2.167 504 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 504 Q C 2.122 178.127 176.000 0.008 0.000 0.970 504 Q CA 1.564 57.371 55.803 0.008 0.000 0.855 504 Q CB -0.798 27.943 28.738 0.005 0.000 0.911 504 Q HN 0.162 nan 8.270 nan 0.000 0.438 505 A N -0.181 122.646 122.820 0.013 0.000 1.930 505 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 505 A C 2.346 179.941 177.584 0.017 0.000 1.175 505 A CA 1.348 53.394 52.037 0.014 0.000 0.627 505 A CB -0.476 18.538 19.000 0.023 0.000 0.815 505 A HN 0.211 nan 8.150 nan 0.000 0.443 506 V N 0.484 120.411 119.914 0.021 0.000 2.358 506 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 506 V C 2.691 178.793 176.094 0.014 0.000 1.047 506 V CA 2.275 64.588 62.300 0.021 0.000 1.035 506 V CB -0.830 31.007 31.823 0.023 0.000 0.658 506 V HN 0.728 nan 8.190 nan 0.000 0.452 507 R N 0.882 121.388 120.500 0.010 0.000 2.081 507 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 507 R C 2.278 178.579 176.300 0.001 0.000 1.131 507 R CA 1.616 57.719 56.100 0.006 0.000 0.960 507 R CB -0.818 29.484 30.300 0.004 0.000 0.856 507 R HN 0.259 nan 8.270 nan 0.000 0.436 508 R N 0.152 120.651 120.500 -0.001 0.000 2.096 508 R HA -0.065 4.275 4.340 -0.000 0.000 0.240 508 R C 2.178 178.472 176.300 -0.010 0.000 1.139 508 R CA 2.065 58.160 56.100 -0.009 0.000 0.952 508 R CB -0.648 29.646 30.300 -0.010 0.000 0.854 508 R HN 0.347 nan 8.270 nan 0.000 0.436 509 S N 0.868 116.568 115.700 -0.001 0.000 2.383 509 S HA -0.107 4.363 4.470 -0.000 0.000 0.227 509 S C 1.724 176.329 174.600 0.008 0.000 1.026 509 S CA 0.670 58.872 58.200 0.004 0.000 0.981 509 S CB -0.164 63.045 63.200 0.015 0.000 0.818 509 S HN 0.203 nan 8.310 nan 0.000 0.472 510 L N 2.170 123.398 121.223 0.008 0.000 2.131 510 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 510 L C 2.072 178.945 176.870 0.006 0.000 1.092 510 L CA 1.772 56.618 54.840 0.010 0.000 0.759 510 L CB -0.664 41.401 42.059 0.010 0.000 0.903 510 L HN 0.276 nan 8.230 nan 0.000 0.435 511 E N -0.860 119.339 120.200 -0.002 0.000 2.097 511 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 511 E C 2.059 178.653 176.600 -0.009 0.000 1.000 511 E CA 1.234 57.629 56.400 -0.008 0.000 0.804 511 E CB -0.441 29.248 29.700 -0.018 0.000 0.740 511 E HN 0.659 nan 8.360 nan 0.000 0.454 512 G N 0.101 108.895 108.800 -0.010 0.000 2.404 512 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.215 512 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.215 512 G C 1.654 176.565 174.900 0.018 0.000 1.174 512 G CA 0.890 45.987 45.100 -0.005 0.000 0.780 512 G HN 0.214 nan 8.290 nan 0.000 0.537 513 V N 0.637 120.565 119.914 0.023 0.000 2.332 513 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 513 V C 2.908 179.016 176.094 0.024 0.000 1.055 513 V CA 2.231 64.548 62.300 0.029 0.000 1.038 513 V CB -0.645 31.194 31.823 0.027 0.000 0.651 513 V HN 0.428 nan 8.190 nan 0.000 0.450 514 Q N -0.540 119.270 119.800 0.017 0.000 2.124 514 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 514 Q C 2.052 178.061 176.000 0.015 0.000 0.977 514 Q CA 1.787 57.599 55.803 0.014 0.000 0.850 514 Q CB -0.248 28.495 28.738 0.008 0.000 0.901 514 Q HN 0.646 nan 8.270 nan 0.000 0.429 515 D N 0.503 120.910 120.400 0.012 0.000 2.144 515 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 515 D C 1.570 177.885 176.300 0.026 0.000 0.978 515 D CA 0.935 54.942 54.000 0.011 0.000 0.833 515 D CB -0.059 40.741 40.800 -0.001 0.000 0.961 515 D HN 0.297 nan 8.370 nan 0.000 0.470 516 E N 0.200 120.420 120.200 0.034 0.000 2.077 516 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 516 E C 2.269 178.894 176.600 0.041 0.000 0.989 516 E CA 0.392 56.819 56.400 0.044 0.000 0.800 516 E CB -0.035 29.695 29.700 0.050 0.000 0.746 516 E HN 0.261 nan 8.360 nan 0.000 0.452 517 L N 1.116 122.360 121.223 0.035 0.000 2.141 517 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 517 L C 1.992 178.885 176.870 0.040 0.000 1.094 517 L CA 0.768 55.628 54.840 0.034 0.000 0.763 517 L CB -0.263 41.812 42.059 0.028 0.000 0.908 517 L HN 0.110 nan 8.230 nan 0.000 0.437 518 D N -0.552 119.871 120.400 0.038 0.000 2.117 518 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 518 D C 2.091 178.433 176.300 0.070 0.000 0.987 518 D CA 1.588 55.615 54.000 0.045 0.000 0.829 518 D CB 0.016 40.831 40.800 0.026 0.000 0.961 518 D HN 0.257 nan 8.370 nan 0.000 0.460 519 T N 1.452 116.045 114.554 0.065 0.000 2.652 519 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 519 T C 2.241 176.997 174.700 0.093 0.000 1.039 519 T CA 0.672 62.823 62.100 0.085 0.000 1.153 519 T CB -0.293 68.614 68.868 0.065 0.000 0.863 519 T HN 0.134 nan 8.240 nan 0.000 0.428 520 L N 0.668 121.929 121.223 0.064 0.000 2.083 520 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 520 L C 3.063 179.960 176.870 0.045 0.000 1.083 520 L CA 1.168 56.037 54.840 0.048 0.000 0.752 520 L CB -0.737 41.344 42.059 0.037 0.000 0.899 520 L HN 0.250 nan 8.230 nan 0.000 0.433 521 A N -0.994 121.860 122.820 0.057 0.000 1.898 521 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 521 A C 2.280 179.905 177.584 0.068 0.000 1.181 521 A CA 1.491 53.561 52.037 0.054 0.000 0.620 521 A CB -0.905 18.129 19.000 0.058 0.000 0.819 521 A HN 0.479 nan 8.150 nan 0.000 0.442 522 H N -0.169 118.911 119.070 0.016 0.000 2.357 522 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 522 H C 2.329 177.669 175.328 0.020 0.000 1.082 522 H CA 1.390 57.448 56.048 0.017 0.000 1.342 522 H CB -0.050 29.722 29.762 0.016 0.000 1.389 522 H HN 0.433 nan 8.280 nan 0.000 0.511 523 A N 1.363 124.150 122.820 -0.056 0.000 1.892 523 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 523 A C 2.725 180.251 177.584 -0.096 0.000 1.188 523 A CA 1.545 53.538 52.037 -0.074 0.000 0.631 523 A CB -0.997 18.006 19.000 0.004 0.000 0.822 523 A HN 0.428 nan 8.150 nan 0.000 0.447 524 L N -0.854 120.334 121.223 -0.057 0.000 2.083 524 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 524 L C 2.830 179.660 176.870 -0.068 0.000 1.083 524 L CA 1.444 56.259 54.840 -0.043 0.000 0.752 524 L CB -0.380 41.669 42.059 -0.016 0.000 0.899 524 L HN 0.358 nan 8.230 nan 0.000 0.433 525 S N -0.740 114.894 115.700 -0.110 0.000 2.387 525 S HA -0.050 4.420 4.470 -0.000 0.000 0.226 525 S C 2.101 176.606 174.600 -0.158 0.000 1.026 525 S CA 1.038 59.168 58.200 -0.116 0.000 0.972 525 S CB -0.031 63.108 63.200 -0.102 0.000 0.814 525 S HN 0.476 nan 8.310 nan 0.000 0.477 526 A N 0.861 123.524 122.820 -0.261 0.000 1.968 526 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 526 A C 0.868 178.398 177.584 -0.090 0.000 1.169 526 A CA 0.352 52.267 52.037 -0.203 0.000 0.638 526 A CB -0.446 18.396 19.000 -0.263 0.000 0.812 526 A HN 0.467 nan 8.150 nan 0.000 0.446 527 I N 0.755 121.285 120.570 -0.068 0.000 2.668 527 I HA 0.255 4.425 4.170 -0.000 0.000 0.285 527 I C 0.960 177.063 176.117 -0.022 0.000 1.168 527 I CA 0.231 61.514 61.300 -0.027 0.000 1.424 527 I CB 0.602 38.594 38.000 -0.014 0.000 1.377 527 I HN 0.247 nan 8.210 nan 0.000 0.560 528 G N 3.529 112.322 108.800 -0.012 0.000 2.685 528 G HA2 0.577 4.537 3.960 -0.000 0.000 0.298 528 G HA3 0.577 4.537 3.960 -0.000 0.000 0.298 528 G C 0.399 175.298 174.900 -0.002 0.000 1.277 528 G CA -0.177 44.917 45.100 -0.010 0.000 0.986 528 G HN 0.677 nan 8.290 nan 0.000 0.487 529 A N -0.737 122.082 122.820 -0.003 0.000 2.119 529 A HA 0.268 4.588 4.320 -0.000 0.000 0.216 529 A C 0.858 178.442 177.584 0.000 0.000 1.152 529 A CA 0.675 52.712 52.037 0.000 0.000 0.708 529 A CB -0.229 18.770 19.000 -0.001 0.000 0.805 529 A HN 0.541 nan 8.150 nan 0.000 0.460 530 E N 1.550 121.748 120.200 -0.004 0.000 2.360 530 E HA 0.248 4.598 4.350 -0.000 0.000 0.269 530 E C -0.807 175.791 176.600 -0.003 0.000 1.022 530 E CA -0.113 56.283 56.400 -0.007 0.000 0.887 530 E CB 0.218 29.910 29.700 -0.015 0.000 0.990 530 E HN 0.297 nan 8.360 nan 0.000 0.426 531 N N 2.748 121.448 118.700 -0.000 0.000 2.406 531 N HA 0.147 4.887 4.740 -0.000 0.000 0.251 531 N C -0.922 174.587 175.510 -0.002 0.000 1.069 531 N CA -0.439 52.618 53.050 0.011 0.000 0.947 531 N CB 0.280 38.775 38.487 0.013 0.000 1.111 531 N HN 0.243 nan 8.380 nan 0.000 0.497 532 L N 2.341 123.553 121.223 -0.019 0.000 2.452 532 L HA 0.174 4.514 4.340 -0.000 0.000 0.267 532 L C -0.198 176.633 176.870 -0.065 0.000 1.188 532 L CA -0.073 54.684 54.840 -0.139 0.000 0.821 532 L CB -0.179 41.682 42.059 -0.329 0.000 1.102 532 L HN 0.470 nan 8.230 nan 0.000 0.470 533 Y N 3.258 123.374 120.300 -0.307 0.000 2.376 533 Y HA 0.480 5.030 4.550 -0.000 0.000 0.326 533 Y C -1.263 174.487 175.900 -0.250 0.000 0.970 533 Y CA -1.881 56.117 58.100 -0.170 0.000 1.248 533 Y CB 0.471 38.877 38.460 -0.091 0.000 1.117 533 Y HN 0.326 nan 8.280 nan 0.000 0.476 534 F N 4.914 124.888 119.950 0.040 0.000 2.410 534 F HA 0.365 4.892 4.527 0.000 0.000 0.349 534 F C 0.787 176.467 175.800 -0.200 0.000 1.117 534 F CA -0.506 57.426 58.000 -0.112 0.000 1.104 534 F CB 1.160 40.150 39.000 -0.017 0.000 1.122 534 F HN 0.525 nan 8.300 nan 0.000 0.483 535 Q N 0.000 119.703 119.800 -0.161 0.000 2.315 535 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 535 Q CA 0.000 55.718 55.803 -0.141 0.000 1.022 535 Q CB 0.000 28.659 28.738 -0.131 0.000 1.108 535 Q HN 0.000 nan 8.270 nan 0.000 0.481