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 2npa_1_A DATA FIRST_RESID 199 DATA SEQUENCE ETADLKSLAK RIYEAYLKNF NMNKVKARVI LSGAASNNPP FVIHDMETLC DATA SEQUENCE MAEKTLVAKL VANGIQNKEA EVRIFHCCQC TSVETVTELT EFAKAIPGFA DATA SEQUENCE NLDLNDQVTL LKYGVYEAIF AMLSSVMNKD GMLVAYGNGF ITREFLKSLR DATA SEQUENCE KPFCDIMEPK FDFAMKFNAL ELDDSDISLF VAAIICCGDR PGLLNVGHIE DATA SEQUENCE KMQEGIVHVL RLHLQSNHPD DIFLFPKLLQ KMADLRQLVT EHAQLVQIIK DATA SEQUENCE KTESDAALHP LLQEIYRDM 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 199 E HA 0.000 nan 4.350 nan 0.000 0.291 199 E C 0.000 176.599 176.600 -0.002 0.000 1.382 199 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 199 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 200 T N 0.489 115.050 114.554 0.011 0.000 2.927 200 T HA 0.608 5.237 4.350 0.465 0.000 0.281 200 T C 1.180 175.894 174.700 0.023 0.000 0.998 200 T CA 0.441 62.555 62.100 0.023 0.000 1.019 200 T CB 1.326 70.217 68.868 0.038 0.000 1.061 200 T HN 0.570 nan 8.240 nan 0.000 0.518 201 A N 2.395 125.229 122.820 0.023 0.000 1.863 201 A HA -0.173 4.426 4.320 0.465 0.000 0.218 201 A C 1.962 179.563 177.584 0.028 0.000 1.233 201 A CA 2.857 54.908 52.037 0.024 0.000 0.655 201 A CB -1.651 17.362 19.000 0.022 0.000 0.839 201 A HN 1.041 nan 8.150 nan 0.000 0.454 202 D N -1.214 119.205 120.400 0.031 0.000 2.172 202 D HA -0.174 4.745 4.640 0.465 0.000 0.196 202 D C 1.646 177.970 176.300 0.040 0.000 0.999 202 D CA 1.552 55.574 54.000 0.035 0.000 0.856 202 D CB -0.165 40.658 40.800 0.038 0.000 0.934 202 D HN 0.277 nan 8.370 nan 0.000 0.453 203 L N -0.304 120.943 121.223 0.041 0.000 2.240 203 L HA 0.029 4.647 4.340 0.465 0.000 0.211 203 L C 2.032 178.915 176.870 0.022 0.000 1.106 203 L CA 1.145 56.007 54.840 0.037 0.000 0.793 203 L CB -0.289 41.786 42.059 0.027 0.000 0.927 203 L HN -0.081 nan 8.230 nan 0.000 0.446 204 K N -0.895 119.520 120.400 0.024 0.000 1.991 204 K HA -0.067 4.532 4.320 0.465 0.000 0.207 204 K C 2.157 178.778 176.600 0.035 0.000 1.045 204 K CA 1.689 57.992 56.287 0.027 0.000 0.937 204 K CB -0.408 32.109 32.500 0.028 0.000 0.720 204 K HN 0.130 nan 8.250 nan 0.000 0.438 205 S N 0.889 116.610 115.700 0.035 0.000 2.407 205 S HA -0.190 4.558 4.470 0.465 0.000 0.235 205 S C 1.649 176.274 174.600 0.040 0.000 1.036 205 S CA 1.441 59.664 58.200 0.038 0.000 1.013 205 S CB -0.429 62.791 63.200 0.033 0.000 0.820 205 S HN 0.312 nan 8.310 nan 0.000 0.476 206 L N 1.595 122.840 121.223 0.036 0.000 2.027 206 L HA 0.043 4.662 4.340 0.465 0.000 0.206 206 L C 2.371 179.265 176.870 0.040 0.000 1.074 206 L CA 1.861 56.722 54.840 0.035 0.000 0.745 206 L CB -1.139 40.941 42.059 0.035 0.000 0.898 206 L HN 0.225 nan 8.230 nan 0.000 0.433 207 A N -0.353 122.484 122.820 0.029 0.000 1.865 207 A HA -0.304 4.294 4.320 0.465 0.000 0.217 207 A C 2.464 180.089 177.584 0.068 0.000 1.191 207 A CA 2.224 54.266 52.037 0.009 0.000 0.623 207 A CB -0.754 18.231 19.000 -0.026 0.000 0.826 207 A HN 0.496 nan 8.150 nan 0.000 0.444 208 K N -0.739 119.713 120.400 0.086 0.000 2.032 208 K HA -0.178 4.421 4.320 0.465 0.000 0.209 208 K C 2.349 179.032 176.600 0.139 0.000 1.048 208 K CA 1.664 58.034 56.287 0.138 0.000 0.927 208 K CB -0.198 32.363 32.500 0.101 0.000 0.712 208 K HN 0.397 nan 8.250 nan 0.000 0.441 209 R N 0.268 120.823 120.500 0.092 0.000 2.096 209 R HA -0.063 4.556 4.340 0.465 0.000 0.235 209 R C 2.281 178.641 176.300 0.100 0.000 1.127 209 R CA 1.627 57.770 56.100 0.072 0.000 0.968 209 R CB -0.171 30.152 30.300 0.037 0.000 0.861 209 R HN 0.272 nan 8.270 nan 0.000 0.440 210 I N -0.830 119.815 120.570 0.126 0.000 2.286 210 I HA -0.276 4.173 4.170 0.465 0.000 0.245 210 I C 2.062 178.419 176.117 0.400 0.000 1.104 210 I CA 0.866 62.288 61.300 0.204 0.000 1.397 210 I CB -0.308 37.794 38.000 0.169 0.000 1.072 210 I HN 0.194 nan 8.210 nan 0.000 0.417 211 Y N 2.114 122.503 120.300 0.148 0.000 2.181 211 Y HA -0.255 4.573 4.550 0.464 0.000 0.288 211 Y C 2.338 178.369 175.900 0.219 0.000 1.146 211 Y CA 1.557 59.746 58.100 0.149 0.000 1.164 211 Y CB -0.401 38.089 38.460 0.050 0.000 0.982 211 Y HN 0.239 nan 8.280 nan 0.000 0.515 212 E N -0.375 119.885 120.200 0.101 0.000 2.106 212 E HA -0.153 4.476 4.350 0.465 0.000 0.192 212 E C 2.379 179.011 176.600 0.054 0.000 0.984 212 E CA 0.909 57.297 56.400 -0.020 0.000 0.806 212 E CB -0.307 29.399 29.700 0.010 0.000 0.750 212 E HN 0.510 nan 8.360 nan 0.000 0.458 213 A N 0.950 123.872 122.820 0.170 0.000 1.933 213 A HA -0.214 4.385 4.320 0.465 0.000 0.218 213 A C 2.018 179.768 177.584 0.277 0.000 1.175 213 A CA 1.288 53.451 52.037 0.210 0.000 0.628 213 A CB -0.695 18.439 19.000 0.223 0.000 0.814 213 A HN 0.389 nan 8.150 nan 0.000 0.444 214 Y N 0.489 120.930 120.300 0.235 0.000 2.114 214 Y HA -0.157 4.674 4.550 0.469 0.000 0.284 214 Y C 1.973 177.877 175.900 0.007 0.000 1.143 214 Y CA 1.990 60.123 58.100 0.056 0.000 1.135 214 Y CB -0.352 38.208 38.460 0.167 0.000 0.980 214 Y HN 0.198 nan 8.280 nan 0.000 0.499 215 L N 0.589 121.854 121.223 0.070 0.000 2.131 215 L HA -0.223 4.395 4.340 0.465 0.000 0.210 215 L C 2.590 179.379 176.870 -0.135 0.000 1.092 215 L CA 1.944 56.730 54.840 -0.090 0.000 0.759 215 L CB -0.555 41.401 42.059 -0.171 0.000 0.903 215 L HN 0.245 nan 8.230 nan 0.000 0.435 216 K N 0.515 120.842 120.400 -0.122 0.000 2.076 216 K HA -0.115 4.484 4.320 0.465 0.000 0.204 216 K C 1.545 178.023 176.600 -0.203 0.000 1.051 216 K CA 1.645 57.854 56.287 -0.130 0.000 0.949 216 K CB 0.074 32.522 32.500 -0.087 0.000 0.726 216 K HN 0.270 nan 8.250 nan 0.000 0.443 217 N N -0.722 117.772 118.700 -0.343 0.000 2.424 217 N HA 0.054 5.072 4.740 0.465 0.000 0.178 217 N C -0.710 174.395 175.510 -0.675 0.000 1.060 217 N CA 0.378 53.111 53.050 -0.529 0.000 0.901 217 N CB 0.280 38.370 38.487 -0.662 0.000 0.979 217 N HN 0.000 nan 8.380 nan 0.000 0.451 218 F N 0.903 120.699 119.950 -0.258 0.000 2.388 218 F HA 0.279 5.083 4.527 0.461 0.000 0.358 218 F C 1.212 176.883 175.800 -0.215 0.000 1.122 218 F CA -1.840 55.986 58.000 -0.290 0.000 1.056 218 F CB 0.923 39.615 39.000 -0.513 0.000 1.155 218 F HN -0.002 nan 8.300 nan 0.000 0.461 219 N N 1.903 120.632 118.700 0.049 0.000 2.104 219 N HA -0.186 4.832 4.740 0.465 0.000 0.190 219 N C 0.506 176.041 175.510 0.042 0.000 1.024 219 N CA 1.235 54.301 53.050 0.027 0.000 0.853 219 N CB -0.069 38.453 38.487 0.059 0.000 1.008 219 N HN 0.494 nan 8.380 nan 0.000 0.424 220 M N 0.847 120.483 119.600 0.059 0.000 2.363 220 M HA 0.380 5.139 4.480 0.465 0.000 0.343 220 M C -1.730 174.560 176.300 -0.016 0.000 1.165 220 M CA -1.015 54.309 55.300 0.040 0.000 1.046 220 M CB 1.366 33.999 32.600 0.055 0.000 1.648 220 M HN 0.473 nan 8.290 nan 0.000 0.452 221 N N 1.754 120.467 118.700 0.022 0.000 2.494 221 N HA 0.322 5.341 4.740 0.465 0.000 0.270 221 N C -0.437 175.144 175.510 0.118 0.000 1.285 221 N CA -0.953 52.132 53.050 0.058 0.000 0.812 221 N CB 0.904 39.437 38.487 0.077 0.000 1.557 221 N HN 0.697 nan 8.380 nan 0.000 0.487 222 K N -0.237 120.264 120.400 0.169 0.000 2.173 222 K HA -0.173 4.426 4.320 0.465 0.000 0.207 222 K C 1.202 177.879 176.600 0.129 0.000 1.046 222 K CA 1.645 58.021 56.287 0.149 0.000 0.929 222 K CB -0.144 32.455 32.500 0.165 0.000 0.720 222 K HN 0.416 nan 8.250 nan 0.000 0.453 223 V N 0.823 120.821 119.914 0.139 0.000 2.379 223 V HA -0.213 4.185 4.120 0.465 0.000 0.245 223 V C 1.767 177.915 176.094 0.091 0.000 1.044 223 V CA 1.737 64.105 62.300 0.113 0.000 1.036 223 V CB -0.164 31.733 31.823 0.123 0.000 0.664 223 V HN 0.326 nan 8.190 nan 0.000 0.453 224 K N 0.049 120.502 120.400 0.088 0.000 2.097 224 K HA -0.006 4.593 4.320 0.465 0.000 0.205 224 K C 2.264 178.912 176.600 0.080 0.000 1.050 224 K CA 1.302 57.634 56.287 0.075 0.000 0.938 224 K CB -0.394 32.147 32.500 0.068 0.000 0.718 224 K HN 0.549 nan 8.250 nan 0.000 0.442 225 A N 1.633 124.506 122.820 0.090 0.000 1.902 225 A HA -0.141 4.457 4.320 0.465 0.000 0.217 225 A C 2.025 179.666 177.584 0.095 0.000 1.181 225 A CA 1.229 53.325 52.037 0.098 0.000 0.623 225 A CB -0.251 18.811 19.000 0.103 0.000 0.818 225 A HN 0.080 nan 8.150 nan 0.000 0.443 226 R N -0.425 120.128 120.500 0.088 0.000 2.148 226 R HA -0.026 4.593 4.340 0.465 0.000 0.227 226 R C 2.011 178.347 176.300 0.059 0.000 1.103 226 R CA 1.155 57.300 56.100 0.076 0.000 0.983 226 R CB -1.258 29.085 30.300 0.072 0.000 0.874 226 R HN 0.428 nan 8.270 nan 0.000 0.451 227 V N 1.015 120.964 119.914 0.059 0.000 2.427 227 V HA -0.160 4.239 4.120 0.465 0.000 0.248 227 V C 2.268 178.387 176.094 0.042 0.000 1.051 227 V CA 1.351 63.679 62.300 0.046 0.000 1.048 227 V CB -0.274 31.577 31.823 0.047 0.000 0.666 227 V HN 0.176 nan 8.190 nan 0.000 0.456 228 I N -0.626 119.977 120.570 0.054 0.000 2.333 228 I HA -0.168 4.280 4.170 0.465 0.000 0.246 228 I C 2.090 178.227 176.117 0.033 0.000 1.106 228 I CA 1.386 62.718 61.300 0.053 0.000 1.411 228 I CB -0.149 37.900 38.000 0.081 0.000 1.082 228 I HN 0.239 nan 8.210 nan 0.000 0.420 229 L N 0.283 121.534 121.223 0.047 0.000 2.395 229 L HA -0.095 4.523 4.340 0.465 0.000 0.218 229 L C 2.626 179.491 176.870 -0.009 0.000 1.130 229 L CA 0.955 55.807 54.840 0.019 0.000 0.826 229 L CB -0.469 41.638 42.059 0.080 0.000 0.941 229 L HN 0.331 nan 8.230 nan 0.000 0.451 230 S N -0.626 115.079 115.700 0.008 0.000 2.387 230 S HA 0.091 4.840 4.470 0.465 0.000 0.221 230 S C 1.635 176.227 174.600 -0.013 0.000 1.041 230 S CA 0.559 58.759 58.200 0.001 0.000 0.959 230 S CB -0.055 63.153 63.200 0.014 0.000 0.843 230 S HN 0.409 nan 8.310 nan 0.000 0.488 231 G N 0.933 109.729 108.800 -0.006 0.000 2.171 231 G HA2 -0.050 4.189 3.960 0.465 0.000 0.238 231 G HA3 -0.050 4.189 3.960 0.465 0.000 0.238 231 G C 0.602 175.500 174.900 -0.004 0.000 1.039 231 G CA 0.188 45.282 45.100 -0.010 0.000 0.759 231 G HN 1.247 nan 8.290 nan 0.000 0.501 232 A N -1.062 121.761 122.820 0.004 0.000 2.169 232 A HA 0.735 5.334 4.320 0.465 0.000 0.210 232 A C 2.233 179.822 177.584 0.009 0.000 1.168 232 A CA 1.504 53.544 52.037 0.005 0.000 0.813 232 A CB 0.036 19.041 19.000 0.007 0.000 0.861 232 A HN 1.705 nan 8.150 nan 0.000 0.481 233 A N -1.220 121.607 122.820 0.013 0.000 2.390 233 A HA 0.609 5.208 4.320 0.465 0.000 0.232 233 A C 0.511 178.104 177.584 0.014 0.000 1.233 233 A CA 0.556 52.602 52.037 0.015 0.000 0.907 233 A CB 0.177 19.189 19.000 0.020 0.000 0.967 233 A HN 0.281 nan 8.150 nan 0.000 0.512 234 S N -0.950 114.758 115.700 0.012 0.000 2.578 234 S HA 0.295 5.044 4.470 0.465 0.000 0.272 234 S C -0.602 174.003 174.600 0.008 0.000 1.145 234 S CA -0.744 57.464 58.200 0.013 0.000 0.835 234 S CB 0.965 64.176 63.200 0.019 0.000 1.104 234 S HN 0.288 nan 8.310 nan 0.000 0.458 235 N N 1.553 120.258 118.700 0.008 0.000 2.234 235 N HA 0.111 5.130 4.740 0.465 0.000 0.227 235 N C -0.649 174.866 175.510 0.009 0.000 1.151 235 N CA -0.002 53.050 53.050 0.004 0.000 0.865 235 N CB 0.227 38.715 38.487 0.002 0.000 1.066 235 N HN 0.396 nan 8.380 nan 0.000 0.515 236 N N 2.458 121.168 118.700 0.017 0.000 2.955 236 N HA 0.198 5.217 4.740 0.465 0.000 0.242 236 N C -2.378 173.152 175.510 0.033 0.000 1.123 236 N CA -1.284 51.783 53.050 0.029 0.000 0.949 236 N CB 0.869 39.377 38.487 0.035 0.000 1.214 236 N HN 0.101 nan 8.380 nan 0.000 0.504 237 P HA 0.415 nan 4.420 nan 0.000 0.274 237 P C -2.691 174.643 177.300 0.057 0.000 1.256 237 P CA -0.984 62.125 63.100 0.015 0.000 0.795 237 P CB -0.201 31.479 31.700 -0.032 0.000 1.038 238 P HA 0.118 nan 4.420 nan 0.000 0.269 238 P C -0.407 176.999 177.300 0.176 0.000 1.215 238 P CA -0.105 63.088 63.100 0.154 0.000 0.780 238 P CB 0.103 31.923 31.700 0.199 0.000 0.898 239 F N 2.831 122.835 119.950 0.091 0.000 2.543 239 F HA 0.153 4.959 4.527 0.464 0.000 0.375 239 F C -0.209 175.665 175.800 0.124 0.000 1.075 239 F CA -0.134 57.914 58.000 0.080 0.000 1.225 239 F CB 0.358 39.391 39.000 0.055 0.000 1.099 239 F HN -0.036 nan 8.300 nan 0.000 0.561 240 V N 8.371 127.995 119.914 -0.482 0.000 2.461 240 V HA 0.167 4.566 4.120 0.465 0.000 0.275 240 V C 0.388 176.261 176.094 -0.369 0.000 1.047 240 V CA -0.459 61.720 62.300 -0.201 0.000 0.955 240 V CB 0.927 32.724 31.823 -0.043 0.000 0.988 240 V HN 0.550 nan 8.190 nan 0.000 0.471 241 I N 6.234 126.741 120.570 -0.105 0.000 2.328 241 I HA 0.369 4.818 4.170 0.465 0.000 0.287 241 I C 0.568 176.511 176.117 -0.290 0.000 1.012 241 I CA -0.265 60.893 61.300 -0.236 0.000 1.195 241 I CB 0.769 38.717 38.000 -0.087 0.000 1.350 241 I HN 0.958 nan 8.210 nan 0.000 0.464 242 H N 2.142 120.944 119.070 -0.447 0.000 3.535 242 H HA 0.350 5.185 4.556 0.464 0.000 0.260 242 H C -0.733 174.307 175.328 -0.479 0.000 1.173 242 H CA -0.570 55.278 56.048 -0.332 0.000 1.168 242 H CB 0.315 30.011 29.762 -0.111 0.000 1.568 242 H HN 0.554 nan 8.280 nan 0.000 0.602 243 D N -1.193 118.560 120.400 -1.079 0.000 2.759 243 D HA 0.143 5.062 4.640 0.465 0.000 0.321 243 D C 0.925 176.895 176.300 -0.550 0.000 1.267 243 D CA -0.914 52.751 54.000 -0.559 0.000 0.933 243 D CB 0.629 41.312 40.800 -0.195 0.000 1.431 243 D HN -0.138 nan 8.370 nan 0.000 0.504 244 M N -0.201 119.394 119.600 -0.009 0.000 2.175 244 M HA -0.031 4.728 4.480 0.465 0.000 0.264 244 M C 1.667 177.939 176.300 -0.048 0.000 1.063 244 M CA 1.352 56.689 55.300 0.062 0.000 1.119 244 M CB -1.087 31.586 32.600 0.121 0.000 1.377 244 M HN 0.607 nan 8.290 nan 0.000 0.415 245 E N 0.595 120.747 120.200 -0.080 0.000 2.038 245 E HA -0.168 4.461 4.350 0.465 0.000 0.195 245 E C 1.825 178.379 176.600 -0.075 0.000 1.000 245 E CA 2.286 58.649 56.400 -0.061 0.000 0.803 245 E CB -0.131 29.537 29.700 -0.053 0.000 0.750 245 E HN 0.596 nan 8.360 nan 0.000 0.448 246 T N -0.452 113.981 114.554 -0.202 0.000 3.035 246 T HA -0.111 4.518 4.350 0.465 0.000 0.268 246 T C 1.911 176.613 174.700 0.004 0.000 1.109 246 T CA 0.876 62.913 62.100 -0.104 0.000 1.119 246 T CB -0.103 68.483 68.868 -0.470 0.000 0.900 246 T HN 0.053 nan 8.240 nan 0.000 0.503 247 L N 0.998 122.146 121.223 -0.125 0.000 2.049 247 L HA 0.228 4.847 4.340 0.465 0.000 0.203 247 L C 2.741 179.624 176.870 0.021 0.000 1.074 247 L CA 1.087 55.909 54.840 -0.030 0.000 0.749 247 L CB -1.364 40.711 42.059 0.027 0.000 0.907 247 L HN 0.453 nan 8.230 nan 0.000 0.439 248 C N 0.062 119.367 119.300 0.009 0.000 2.403 248 C HA -0.230 4.508 4.460 0.465 0.000 0.277 248 C C 2.747 177.728 174.990 -0.015 0.000 1.248 248 C CA 1.531 60.551 59.018 0.004 0.000 1.762 248 C CB -0.776 26.967 27.740 0.005 0.000 2.014 248 C HN 0.649 nan 8.230 nan 0.000 0.486 249 M N 0.827 120.423 119.600 -0.006 0.000 2.099 249 M HA -0.073 4.685 4.480 0.465 0.000 0.262 249 M C 2.596 178.770 176.300 -0.209 0.000 1.067 249 M CA 2.075 57.335 55.300 -0.068 0.000 1.124 249 M CB -0.591 32.022 32.600 0.022 0.000 1.353 249 M HN 0.485 nan 8.290 nan 0.000 0.410 250 A N 0.364 123.065 122.820 -0.199 0.000 1.940 250 A HA -0.199 4.400 4.320 0.465 0.000 0.219 250 A C 1.882 179.393 177.584 -0.123 0.000 1.176 250 A CA 1.849 53.733 52.037 -0.254 0.000 0.631 250 A CB -0.777 18.223 19.000 -0.001 0.000 0.814 250 A HN 0.574 nan 8.150 nan 0.000 0.446 251 E N -0.278 119.889 120.200 -0.055 0.000 2.204 251 E HA -0.171 4.457 4.350 0.465 0.000 0.194 251 E C 1.867 178.441 176.600 -0.043 0.000 0.989 251 E CA 1.066 57.450 56.400 -0.028 0.000 0.824 251 E CB -0.132 29.567 29.700 -0.003 0.000 0.756 251 E HN 0.608 nan 8.360 nan 0.000 0.477 252 K N 0.082 120.442 120.400 -0.067 0.000 2.152 252 K HA -0.119 4.480 4.320 0.465 0.000 0.206 252 K C 2.053 178.618 176.600 -0.059 0.000 1.048 252 K CA 1.532 57.783 56.287 -0.060 0.000 0.933 252 K CB -0.039 32.417 32.500 -0.074 0.000 0.721 252 K HN 0.026 nan 8.250 nan 0.000 0.447 253 T N 0.983 115.488 114.554 -0.081 0.000 2.985 253 T HA 0.035 4.664 4.350 0.465 0.000 0.266 253 T C 1.351 176.035 174.700 -0.025 0.000 1.076 253 T CA 0.729 62.793 62.100 -0.061 0.000 1.135 253 T CB 0.100 68.916 68.868 -0.087 0.000 0.890 253 T HN 0.106 nan 8.240 nan 0.000 0.480 254 L N 0.871 122.082 121.223 -0.019 0.000 2.628 254 L HA 0.265 4.884 4.340 0.465 0.000 0.229 254 L C 2.220 179.094 176.870 0.008 0.000 1.137 254 L CA -0.097 54.748 54.840 0.008 0.000 0.909 254 L CB -0.331 41.739 42.059 0.019 0.000 1.137 254 L HN 0.067 nan 8.230 nan 0.000 0.470 255 V N 1.203 121.114 119.914 -0.005 0.000 2.250 255 V HA -0.423 3.976 4.120 0.465 0.000 0.250 255 V C 2.695 178.789 176.094 0.001 0.000 1.060 255 V CA 2.408 64.704 62.300 -0.005 0.000 1.030 255 V CB -0.243 31.573 31.823 -0.012 0.000 0.643 255 V HN 0.528 nan 8.190 nan 0.000 0.445 256 A N -0.778 122.045 122.820 0.005 0.000 1.903 256 A HA -0.332 4.267 4.320 0.465 0.000 0.219 256 A C 2.266 179.860 177.584 0.017 0.000 1.191 256 A CA 2.560 54.602 52.037 0.009 0.000 0.638 256 A CB -0.689 18.318 19.000 0.012 0.000 0.823 256 A HN 0.663 nan 8.150 nan 0.000 0.451 257 K N -1.169 119.248 120.400 0.028 0.000 1.973 257 K HA -0.093 4.506 4.320 0.465 0.000 0.212 257 K C 1.863 178.480 176.600 0.029 0.000 1.047 257 K CA 1.387 57.700 56.287 0.044 0.000 0.937 257 K CB -0.435 32.106 32.500 0.067 0.000 0.721 257 K HN 0.293 nan 8.250 nan 0.000 0.440 258 L N 0.860 122.092 121.223 0.015 0.000 2.051 258 L HA -0.227 4.392 4.340 0.465 0.000 0.214 258 L C 2.270 179.115 176.870 -0.042 0.000 1.076 258 L CA 1.485 56.311 54.840 -0.024 0.000 0.758 258 L CB -0.800 41.250 42.059 -0.015 0.000 0.890 258 L HN 0.027 nan 8.230 nan 0.000 0.433 259 V N -0.774 119.128 119.914 -0.020 0.000 2.379 259 V HA -0.231 4.168 4.120 0.465 0.000 0.245 259 V C 2.657 178.741 176.094 -0.017 0.000 1.044 259 V CA 1.358 63.646 62.300 -0.020 0.000 1.036 259 V CB -1.076 30.741 31.823 -0.010 0.000 0.664 259 V HN 0.502 nan 8.190 nan 0.000 0.453 260 A N 0.506 123.324 122.820 -0.004 0.000 1.986 260 A HA -0.263 4.335 4.320 0.465 0.000 0.220 260 A C 1.832 179.418 177.584 0.002 0.000 1.171 260 A CA 2.506 54.547 52.037 0.007 0.000 0.640 260 A CB -0.644 18.370 19.000 0.024 0.000 0.811 260 A HN 0.651 nan 8.150 nan 0.000 0.451 261 N N -1.301 117.388 118.700 -0.019 0.000 2.230 261 N HA 0.341 5.360 4.740 0.465 0.000 0.202 261 N C 0.757 176.214 175.510 -0.089 0.000 1.119 261 N CA 0.790 53.813 53.050 -0.045 0.000 0.851 261 N CB 0.464 38.900 38.487 -0.085 0.000 0.990 261 N HN 0.551 nan 8.380 nan 0.000 0.497 262 G N 1.080 109.840 108.800 -0.067 0.000 2.338 262 G HA2 -0.256 3.982 3.960 0.465 0.000 0.296 262 G HA3 -0.256 3.982 3.960 0.465 0.000 0.296 262 G C 0.374 175.225 174.900 -0.083 0.000 1.040 262 G CA 0.388 45.453 45.100 -0.059 0.000 1.004 262 G HN 0.431 nan 8.290 nan 0.000 0.509 263 I N -0.749 119.750 120.570 -0.119 0.000 4.154 263 I HA 0.067 4.516 4.170 0.465 0.000 0.334 263 I C 2.259 178.335 176.117 -0.068 0.000 1.371 263 I CA 0.345 61.572 61.300 -0.121 0.000 1.110 263 I CB 0.079 37.935 38.000 -0.241 0.000 1.085 263 I HN 0.385 nan 8.210 nan 0.000 0.398 264 Q N 1.435 121.204 119.800 -0.053 0.000 2.133 264 Q HA -0.190 4.429 4.340 0.465 0.000 0.208 264 Q C 0.950 176.937 176.000 -0.023 0.000 0.991 264 Q CA 1.648 57.433 55.803 -0.031 0.000 0.867 264 Q CB -0.467 28.256 28.738 -0.025 0.000 0.911 264 Q HN 0.499 nan 8.270 nan 0.000 0.417 265 N N 0.231 118.918 118.700 -0.023 0.000 2.235 265 N HA 0.147 5.165 4.740 0.465 0.000 0.209 265 N C -0.481 175.018 175.510 -0.019 0.000 1.122 265 N CA 0.074 53.113 53.050 -0.017 0.000 0.845 265 N CB 0.606 39.084 38.487 -0.014 0.000 1.004 265 N HN 0.223 nan 8.380 nan 0.000 0.499 266 K N 1.207 121.593 120.400 -0.023 0.000 2.138 266 K HA 0.113 4.711 4.320 0.465 0.000 0.251 266 K C 0.550 177.130 176.600 -0.033 0.000 1.015 266 K CA -0.401 55.872 56.287 -0.023 0.000 0.917 266 K CB 1.197 33.687 32.500 -0.018 0.000 1.021 266 K HN 0.074 nan 8.250 nan 0.000 0.485 267 E N 0.326 120.495 120.200 -0.051 0.000 2.458 267 E HA -0.120 4.509 4.350 0.465 0.000 0.264 267 E C 0.684 177.226 176.600 -0.097 0.000 1.097 267 E CA 0.276 56.629 56.400 -0.079 0.000 0.973 267 E CB 0.748 30.379 29.700 -0.115 0.000 0.963 267 E HN 0.640 nan 8.360 nan 0.000 0.451 268 A N 3.527 126.296 122.820 -0.085 0.000 1.908 268 A HA -0.231 4.367 4.320 0.465 0.000 0.218 268 A C 1.831 179.333 177.584 -0.136 0.000 1.181 268 A CA 1.957 53.960 52.037 -0.056 0.000 0.627 268 A CB -0.529 18.471 19.000 -0.001 0.000 0.818 268 A HN 0.766 nan 8.150 nan 0.000 0.445 269 E N -0.438 119.571 120.200 -0.318 0.000 2.077 269 E HA -0.102 4.527 4.350 0.465 0.000 0.193 269 E C 1.982 178.179 176.600 -0.671 0.000 0.989 269 E CA 1.328 57.336 56.400 -0.654 0.000 0.800 269 E CB -0.352 28.591 29.700 -1.262 0.000 0.746 269 E HN 0.350 nan 8.360 nan 0.000 0.452 270 V N 0.777 120.385 119.914 -0.511 0.000 2.427 270 V HA -0.217 4.181 4.120 0.465 0.000 0.248 270 V C 2.086 178.239 176.094 0.099 0.000 1.051 270 V CA 1.709 63.932 62.300 -0.127 0.000 1.048 270 V CB -0.420 31.377 31.823 -0.044 0.000 0.666 270 V HN 0.188 nan 8.190 nan 0.000 0.456 271 R N -0.217 120.296 120.500 0.023 0.000 2.096 271 R HA -0.068 4.551 4.340 0.465 0.000 0.235 271 R C 2.244 178.631 176.300 0.146 0.000 1.127 271 R CA 1.558 57.705 56.100 0.080 0.000 0.968 271 R CB -0.362 29.957 30.300 0.033 0.000 0.861 271 R HN 0.433 nan 8.270 nan 0.000 0.440 272 I N -0.209 120.428 120.570 0.112 0.000 2.286 272 I HA -0.239 4.210 4.170 0.465 0.000 0.245 272 I C 2.139 178.383 176.117 0.212 0.000 1.104 272 I CA 0.996 62.381 61.300 0.143 0.000 1.397 272 I CB -0.183 37.884 38.000 0.112 0.000 1.072 272 I HN 0.079 nan 8.210 nan 0.000 0.417 273 F N 1.062 121.078 119.950 0.110 0.000 2.161 273 F HA -0.325 4.481 4.527 0.465 0.000 0.300 273 F C 2.747 178.653 175.800 0.178 0.000 1.089 273 F CA 1.908 60.037 58.000 0.215 0.000 1.282 273 F CB -0.301 38.930 39.000 0.385 0.000 1.010 273 F HN 0.163 nan 8.300 nan 0.000 0.485 274 H N -0.638 118.526 119.070 0.156 0.000 2.363 274 H HA -0.145 4.690 4.556 0.465 0.000 0.301 274 H C 2.262 177.589 175.328 -0.002 0.000 1.074 274 H CA 1.928 58.006 56.048 0.049 0.000 1.354 274 H CB -0.726 29.109 29.762 0.122 0.000 1.397 274 H HN 0.381 nan 8.280 nan 0.000 0.516 275 C N 0.414 119.787 119.300 0.122 0.000 2.411 275 C HA -0.135 4.604 4.460 0.465 0.000 0.279 275 C C 3.281 178.222 174.990 -0.082 0.000 1.288 275 C CA 0.870 59.916 59.018 0.046 0.000 1.764 275 C CB -1.250 26.546 27.740 0.093 0.000 1.974 275 C HN 0.687 nan 8.230 nan 0.000 0.498 276 C N -0.487 118.764 119.300 -0.082 0.000 2.440 276 C HA -0.119 4.620 4.460 0.465 0.000 0.278 276 C C 2.717 177.601 174.990 -0.177 0.000 1.295 276 C CA 0.854 59.810 59.018 -0.103 0.000 1.738 276 C CB -1.396 26.317 27.740 -0.045 0.000 1.987 276 C HN 0.642 nan 8.230 nan 0.000 0.492 277 Q N -0.604 119.024 119.800 -0.286 0.000 2.084 277 Q HA -0.202 4.417 4.340 0.465 0.000 0.202 277 Q C 2.356 178.192 176.000 -0.272 0.000 0.978 277 Q CA 1.917 57.549 55.803 -0.286 0.000 0.844 277 Q CB -0.232 28.292 28.738 -0.356 0.000 0.898 277 Q HN 0.720 nan 8.270 nan 0.000 0.426 278 C N -0.195 118.920 119.300 -0.308 0.000 2.413 278 C HA -0.135 4.604 4.460 0.465 0.000 0.277 278 C C 2.716 177.600 174.990 -0.177 0.000 1.265 278 C CA 1.189 60.073 59.018 -0.224 0.000 1.752 278 C CB -1.075 26.579 27.740 -0.143 0.000 1.998 278 C HN 0.568 nan 8.230 nan 0.000 0.489 279 T N 0.335 114.786 114.554 -0.170 0.000 2.867 279 T HA -0.123 4.506 4.350 0.465 0.000 0.268 279 T C 2.060 176.653 174.700 -0.178 0.000 1.057 279 T CA 1.746 63.747 62.100 -0.165 0.000 1.136 279 T CB -0.213 68.552 68.868 -0.170 0.000 0.874 279 T HN 0.542 nan 8.240 nan 0.000 0.466 280 S N 0.635 116.217 115.700 -0.196 0.000 2.355 280 S HA -0.051 4.698 4.470 0.465 0.000 0.222 280 S C 2.295 176.735 174.600 -0.266 0.000 1.031 280 S CA 0.682 58.740 58.200 -0.237 0.000 0.993 280 S CB -0.339 62.764 63.200 -0.162 0.000 0.859 280 S HN 0.270 nan 8.310 nan 0.000 0.453 281 V N 1.839 121.588 119.914 -0.275 0.000 2.343 281 V HA -0.192 4.207 4.120 0.465 0.000 0.247 281 V C 2.431 178.397 176.094 -0.213 0.000 1.051 281 V CA 2.080 64.186 62.300 -0.322 0.000 1.036 281 V CB -0.628 30.877 31.823 -0.531 0.000 0.654 281 V HN 0.564 nan 8.190 nan 0.000 0.451 282 E N 0.103 120.208 120.200 -0.158 0.000 2.077 282 E HA -0.213 4.415 4.350 0.465 0.000 0.193 282 E C 2.143 178.703 176.600 -0.066 0.000 0.989 282 E CA 1.849 58.201 56.400 -0.080 0.000 0.800 282 E CB -0.156 29.528 29.700 -0.026 0.000 0.746 282 E HN 0.597 nan 8.360 nan 0.000 0.452 283 T N 0.229 114.721 114.554 -0.103 0.000 2.904 283 T HA -0.074 4.555 4.350 0.465 0.000 0.267 283 T C 1.864 176.516 174.700 -0.081 0.000 1.059 283 T CA 1.025 63.079 62.100 -0.076 0.000 1.137 283 T CB -0.026 68.735 68.868 -0.178 0.000 0.879 283 T HN 0.029 nan 8.240 nan 0.000 0.467 284 V N 1.870 121.682 119.914 -0.170 0.000 2.407 284 V HA -0.177 4.222 4.120 0.465 0.000 0.248 284 V C 2.754 178.795 176.094 -0.089 0.000 1.055 284 V CA 1.917 64.114 62.300 -0.171 0.000 1.049 284 V CB -1.134 30.548 31.823 -0.234 0.000 0.662 284 V HN 0.532 nan 8.190 nan 0.000 0.455 285 T N -0.193 114.313 114.554 -0.080 0.000 2.746 285 T HA -0.196 4.433 4.350 0.465 0.000 0.267 285 T C 1.758 176.430 174.700 -0.047 0.000 1.039 285 T CA 1.685 63.752 62.100 -0.055 0.000 1.142 285 T CB -0.217 68.620 68.868 -0.052 0.000 0.866 285 T HN 0.627 nan 8.240 nan 0.000 0.444 286 E N 0.766 120.946 120.200 -0.033 0.000 2.107 286 E HA 0.046 4.675 4.350 0.465 0.000 0.191 286 E C 2.234 178.790 176.600 -0.072 0.000 0.982 286 E CA 0.555 56.897 56.400 -0.097 0.000 0.809 286 E CB -0.247 29.409 29.700 -0.073 0.000 0.756 286 E HN 0.379 nan 8.360 nan 0.000 0.459 287 L N 0.861 122.155 121.223 0.119 0.000 2.083 287 L HA -0.174 4.445 4.340 0.465 0.000 0.209 287 L C 2.522 179.432 176.870 0.068 0.000 1.083 287 L CA 1.180 56.143 54.840 0.205 0.000 0.752 287 L CB -0.416 41.709 42.059 0.111 0.000 0.899 287 L HN 0.179 nan 8.230 nan 0.000 0.433 288 T N -1.082 113.465 114.554 -0.013 0.000 2.708 288 T HA -0.159 4.470 4.350 0.465 0.000 0.266 288 T C 1.776 176.435 174.700 -0.068 0.000 1.037 288 T CA 1.127 63.199 62.100 -0.047 0.000 1.146 288 T CB -0.094 68.762 68.868 -0.019 0.000 0.865 288 T HN 0.263 nan 8.240 nan 0.000 0.435 289 E N 0.723 120.889 120.200 -0.058 0.000 2.077 289 E HA -0.071 4.558 4.350 0.465 0.000 0.193 289 E C 1.881 178.431 176.600 -0.084 0.000 0.989 289 E CA 0.788 57.145 56.400 -0.071 0.000 0.800 289 E CB -0.557 29.090 29.700 -0.089 0.000 0.746 289 E HN 0.521 nan 8.360 nan 0.000 0.452 290 F N 1.685 121.494 119.950 -0.235 0.000 2.095 290 F HA -0.204 4.602 4.527 0.465 0.000 0.298 290 F C 2.206 177.891 175.800 -0.192 0.000 1.104 290 F CA 1.550 59.424 58.000 -0.211 0.000 1.232 290 F CB -0.487 38.405 39.000 -0.180 0.000 0.987 290 F HN -0.014 nan 8.300 nan 0.000 0.475 291 A N 0.498 123.065 122.820 -0.422 0.000 1.865 291 A HA -0.236 4.363 4.320 0.465 0.000 0.217 291 A C 2.254 179.418 177.584 -0.701 0.000 1.191 291 A CA 1.914 53.434 52.037 -0.862 0.000 0.623 291 A CB -0.862 17.399 19.000 -1.232 0.000 0.826 291 A HN 0.452 nan 8.150 nan 0.000 0.444 292 K N -0.395 119.811 120.400 -0.325 0.000 2.442 292 K HA -0.072 4.527 4.320 0.465 0.000 0.199 292 K C 1.758 178.323 176.600 -0.057 0.000 1.044 292 K CA 0.823 57.109 56.287 -0.002 0.000 0.941 292 K CB -0.245 32.280 32.500 0.041 0.000 0.759 292 K HN 0.494 nan 8.250 nan 0.000 0.472 293 A N 0.745 123.449 122.820 -0.194 0.000 2.195 293 A HA 0.115 4.713 4.320 0.465 0.000 0.210 293 A C 0.851 178.318 177.584 -0.195 0.000 1.165 293 A CA -0.063 51.873 52.037 -0.169 0.000 0.806 293 A CB 0.071 18.966 19.000 -0.174 0.000 0.847 293 A HN 0.099 nan 8.150 nan 0.000 0.482 294 I N 2.943 123.349 120.570 -0.274 0.000 2.379 294 I HA 0.144 4.593 4.170 0.465 0.000 0.290 294 I C -2.053 174.046 176.117 -0.030 0.000 1.063 294 I CA -2.033 59.147 61.300 -0.199 0.000 1.351 294 I CB 0.970 38.818 38.000 -0.253 0.000 1.410 294 I HN 0.100 nan 8.210 nan 0.000 0.505 295 P HA -0.041 nan 4.420 nan 0.000 0.258 295 P C 0.805 178.142 177.300 0.062 0.000 1.172 295 P CA 0.793 63.911 63.100 0.030 0.000 0.762 295 P CB 0.623 32.337 31.700 0.023 0.000 0.764 296 G N 2.920 111.771 108.800 0.085 0.000 2.218 296 G HA2 -0.333 3.906 3.960 0.465 0.000 0.216 296 G HA3 -0.333 3.906 3.960 0.465 0.000 0.216 296 G C 0.463 175.432 174.900 0.115 0.000 0.994 296 G CA 0.110 45.274 45.100 0.108 0.000 0.637 296 G HN 0.478 nan 8.290 nan 0.000 0.505 297 F N 2.088 122.030 119.950 -0.013 0.000 2.149 297 F HA 0.422 5.224 4.527 0.458 0.000 0.294 297 F C 2.664 178.462 175.800 -0.003 0.000 1.095 297 F CA 2.260 60.248 58.000 -0.021 0.000 1.276 297 F CB -0.334 38.630 39.000 -0.061 0.000 1.023 297 F HN 0.266 nan 8.300 nan 0.000 0.480 298 A N 0.540 123.427 122.820 0.111 0.000 2.024 298 A HA -0.210 4.389 4.320 0.465 0.000 0.220 298 A C 1.917 179.465 177.584 -0.060 0.000 1.164 298 A CA 1.829 53.882 52.037 0.028 0.000 0.643 298 A CB -1.019 18.029 19.000 0.080 0.000 0.806 298 A HN 0.610 nan 8.150 nan 0.000 0.451 299 N N -0.051 118.624 118.700 -0.041 0.000 2.396 299 N HA 0.001 5.020 4.740 0.465 0.000 0.180 299 N C 0.395 175.866 175.510 -0.065 0.000 1.028 299 N CA 0.327 53.356 53.050 -0.035 0.000 0.893 299 N CB -0.218 38.274 38.487 0.008 0.000 0.967 299 N HN 0.449 nan 8.380 nan 0.000 0.440 300 L N 1.543 122.690 121.223 -0.126 0.000 2.483 300 L HA 0.011 4.630 4.340 0.465 0.000 0.275 300 L C 1.024 177.812 176.870 -0.136 0.000 1.220 300 L CA -0.238 54.522 54.840 -0.133 0.000 0.833 300 L CB 0.210 42.104 42.059 -0.276 0.000 1.102 300 L HN 0.083 nan 8.230 nan 0.000 0.490 301 D N 1.332 121.680 120.400 -0.087 0.000 2.488 301 D HA -0.088 4.831 4.640 0.465 0.000 0.238 301 D C 1.001 177.245 176.300 -0.092 0.000 1.138 301 D CA -0.209 53.749 54.000 -0.069 0.000 0.873 301 D CB 1.033 41.808 40.800 -0.042 0.000 1.183 301 D HN 0.332 nan 8.370 nan 0.000 0.458 302 L N 4.394 125.576 121.223 -0.069 0.000 2.187 302 L HA -0.198 4.421 4.340 0.465 0.000 0.213 302 L C 1.903 178.748 176.870 -0.041 0.000 1.100 302 L CA 1.271 56.075 54.840 -0.060 0.000 0.765 302 L CB -1.077 40.964 42.059 -0.030 0.000 0.904 302 L HN 0.513 nan 8.230 nan 0.000 0.437 303 N N 0.016 118.699 118.700 -0.028 0.000 2.142 303 N HA -0.154 4.865 4.740 0.465 0.000 0.186 303 N C 1.367 176.874 175.510 -0.004 0.000 1.023 303 N CA 1.216 54.262 53.050 -0.006 0.000 0.852 303 N CB -0.121 38.365 38.487 -0.000 0.000 0.998 303 N HN 0.334 nan 8.380 nan 0.000 0.424 304 D N 0.970 121.350 120.400 -0.034 0.000 2.224 304 D HA -0.061 4.857 4.640 0.465 0.000 0.205 304 D C 1.886 178.152 176.300 -0.056 0.000 0.965 304 D CA 0.558 54.538 54.000 -0.034 0.000 0.852 304 D CB -0.068 40.699 40.800 -0.055 0.000 0.947 304 D HN 0.375 nan 8.370 nan 0.000 0.494 305 Q N 0.147 119.866 119.800 -0.135 0.000 2.046 305 Q HA -0.087 4.532 4.340 0.465 0.000 0.200 305 Q C 2.324 178.390 176.000 0.110 0.000 0.975 305 Q CA 0.810 56.516 55.803 -0.162 0.000 0.836 305 Q CB 0.091 28.679 28.738 -0.250 0.000 0.896 305 Q HN 0.127 nan 8.270 nan 0.000 0.428 306 V N 0.551 120.504 119.914 0.066 0.000 2.287 306 V HA -0.290 4.108 4.120 0.465 0.000 0.248 306 V C 2.211 178.368 176.094 0.105 0.000 1.053 306 V CA 2.255 64.604 62.300 0.081 0.000 1.027 306 V CB -0.859 30.993 31.823 0.049 0.000 0.646 306 V HN 0.465 nan 8.190 nan 0.000 0.447 307 T N 0.290 114.917 114.554 0.120 0.000 2.684 307 T HA -0.187 4.441 4.350 0.465 0.000 0.267 307 T C 1.879 176.737 174.700 0.263 0.000 1.036 307 T CA 1.495 63.719 62.100 0.207 0.000 1.148 307 T CB -0.361 68.609 68.868 0.169 0.000 0.863 307 T HN 0.137 nan 8.240 nan 0.000 0.436 308 L N 0.666 122.012 121.223 0.204 0.000 1.989 308 L HA 0.003 4.621 4.340 0.465 0.000 0.211 308 L C 2.390 179.377 176.870 0.196 0.000 1.071 308 L CA 1.509 56.484 54.840 0.225 0.000 0.749 308 L CB -1.143 41.099 42.059 0.304 0.000 0.890 308 L HN 0.284 nan 8.230 nan 0.000 0.431 309 L N -1.024 120.307 121.223 0.180 0.000 2.056 309 L HA -0.233 4.386 4.340 0.465 0.000 0.207 309 L C 2.580 179.452 176.870 0.005 0.000 1.078 309 L CA 1.187 56.072 54.840 0.076 0.000 0.749 309 L CB -0.562 41.541 42.059 0.072 0.000 0.901 309 L HN 0.292 nan 8.230 nan 0.000 0.433 310 K N -0.063 120.339 120.400 0.003 0.000 2.044 310 K HA -0.238 4.360 4.320 0.465 0.000 0.210 310 K C 2.044 178.494 176.600 -0.250 0.000 1.049 310 K CA 2.030 58.228 56.287 -0.148 0.000 0.927 310 K CB -0.187 32.199 32.500 -0.190 0.000 0.713 310 K HN 0.233 nan 8.250 nan 0.000 0.443 311 Y N -1.137 119.175 120.300 0.021 0.000 2.503 311 Y HA 0.129 4.957 4.550 0.464 0.000 0.278 311 Y C 2.245 178.158 175.900 0.021 0.000 1.111 311 Y CA 0.710 58.828 58.100 0.031 0.000 1.270 311 Y CB 0.248 38.726 38.460 0.030 0.000 1.063 311 Y HN 0.200 nan 8.280 nan 0.000 0.548 312 G N -1.031 107.840 108.800 0.118 0.000 2.545 312 G HA2 -0.085 4.153 3.960 0.465 0.000 0.212 312 G HA3 -0.085 4.153 3.960 0.465 0.000 0.212 312 G C 1.701 176.578 174.900 -0.040 0.000 1.144 312 G CA 0.536 45.663 45.100 0.045 0.000 0.813 312 G HN 0.163 nan 8.290 nan 0.000 0.531 313 V N 0.472 120.326 119.914 -0.099 0.000 2.233 313 V HA -0.312 4.087 4.120 0.465 0.000 0.252 313 V C 2.419 178.298 176.094 -0.358 0.000 1.063 313 V CA 2.035 64.188 62.300 -0.246 0.000 1.032 313 V CB -0.632 30.983 31.823 -0.347 0.000 0.645 313 V HN 0.460 nan 8.190 nan 0.000 0.446 314 Y N 0.175 120.345 120.300 -0.217 0.000 2.352 314 Y HA -0.152 4.676 4.550 0.465 0.000 0.292 314 Y C 2.492 178.256 175.900 -0.227 0.000 1.136 314 Y CA 1.539 59.462 58.100 -0.296 0.000 1.227 314 Y CB -0.310 38.084 38.460 -0.110 0.000 0.991 314 Y HN 0.390 nan 8.280 nan 0.000 0.545 315 E N -0.448 119.768 120.200 0.025 0.000 2.072 315 E HA -0.190 4.439 4.350 0.465 0.000 0.191 315 E C 2.404 178.936 176.600 -0.112 0.000 0.985 315 E CA 0.963 57.357 56.400 -0.011 0.000 0.801 315 E CB -0.223 29.463 29.700 -0.023 0.000 0.750 315 E HN 0.437 nan 8.360 nan 0.000 0.452 316 A N 1.040 123.768 122.820 -0.153 0.000 1.898 316 A HA -0.156 4.442 4.320 0.465 0.000 0.216 316 A C 2.151 179.574 177.584 -0.268 0.000 1.181 316 A CA 0.953 52.883 52.037 -0.178 0.000 0.620 316 A CB -0.559 18.350 19.000 -0.153 0.000 0.819 316 A HN 0.137 nan 8.150 nan 0.000 0.442 317 I N -1.494 118.840 120.570 -0.393 0.000 2.127 317 I HA -0.280 4.168 4.170 0.465 0.000 0.241 317 I C 2.158 177.962 176.117 -0.521 0.000 1.075 317 I CA 1.550 62.523 61.300 -0.544 0.000 1.334 317 I CB -0.400 37.127 38.000 -0.788 0.000 1.040 317 I HN 0.309 nan 8.210 nan 0.000 0.405 318 F N 0.665 120.483 119.950 -0.220 0.000 2.325 318 F HA -0.042 4.764 4.527 0.464 0.000 0.299 318 F C 2.496 178.115 175.800 -0.302 0.000 1.090 318 F CA 0.837 58.666 58.000 -0.285 0.000 1.392 318 F CB -1.095 37.678 39.000 -0.379 0.000 1.053 318 F HN -0.012 nan 8.300 nan 0.000 0.521 319 A N -0.043 122.680 122.820 -0.160 0.000 1.873 319 A HA -0.168 4.430 4.320 0.465 0.000 0.215 319 A C 2.243 179.756 177.584 -0.119 0.000 1.186 319 A CA 1.588 53.510 52.037 -0.191 0.000 0.616 319 A CB -0.683 18.332 19.000 0.026 0.000 0.823 319 A HN 0.317 nan 8.150 nan 0.000 0.442 320 M N -1.311 118.217 119.600 -0.120 0.000 2.254 320 M HA -0.011 4.748 4.480 0.465 0.000 0.265 320 M C 1.865 178.115 176.300 -0.083 0.000 1.066 320 M CA 0.745 55.980 55.300 -0.108 0.000 1.123 320 M CB -0.237 32.196 32.600 -0.278 0.000 1.388 320 M HN 0.325 nan 8.290 nan 0.000 0.425 321 L N 0.003 121.162 121.223 -0.107 0.000 2.191 321 L HA -0.116 4.503 4.340 0.465 0.000 0.212 321 L C 2.421 179.283 176.870 -0.014 0.000 1.103 321 L CA 1.563 56.358 54.840 -0.075 0.000 0.769 321 L CB -0.627 41.386 42.059 -0.078 0.000 0.908 321 L HN 0.193 nan 8.230 nan 0.000 0.438 322 S N -1.355 114.368 115.700 0.037 0.000 2.383 322 S HA -0.183 4.566 4.470 0.465 0.000 0.229 322 S C 2.096 176.775 174.600 0.132 0.000 1.030 322 S CA 1.350 59.618 58.200 0.113 0.000 1.002 322 S CB -0.304 63.020 63.200 0.207 0.000 0.829 322 S HN 0.480 nan 8.310 nan 0.000 0.467 323 S N 1.136 116.910 115.700 0.124 0.000 2.402 323 S HA -0.101 4.648 4.470 0.465 0.000 0.233 323 S C 1.775 176.444 174.600 0.114 0.000 1.030 323 S CA 1.414 59.691 58.200 0.128 0.000 1.003 323 S CB -0.349 62.922 63.200 0.119 0.000 0.813 323 S HN 0.624 nan 8.310 nan 0.000 0.477 324 V N -1.521 118.447 119.914 0.091 0.000 3.342 324 V HA 0.448 4.847 4.120 0.465 0.000 0.322 324 V C -0.033 176.148 176.094 0.145 0.000 1.370 324 V CA -0.190 62.175 62.300 0.109 0.000 1.170 324 V CB -0.740 31.126 31.823 0.071 0.000 1.101 324 V HN 0.258 nan 8.190 nan 0.000 0.442 325 M N 3.007 122.697 119.600 0.149 0.000 2.508 325 M HA 0.597 5.356 4.480 0.465 0.000 0.327 325 M C -0.412 176.062 176.300 0.290 0.000 1.160 325 M CA -0.376 55.059 55.300 0.224 0.000 0.980 325 M CB 2.010 34.670 32.600 0.100 0.000 1.693 325 M HN 0.549 nan 8.290 nan 0.000 0.452 326 N N 0.687 119.621 118.700 0.390 0.000 3.102 326 N HA 0.345 5.363 4.740 0.465 0.000 0.299 326 N C -0.293 175.379 175.510 0.270 0.000 1.482 326 N CA -1.075 52.149 53.050 0.290 0.000 0.785 326 N CB 0.502 39.136 38.487 0.245 0.000 1.680 326 N HN 0.608 nan 8.380 nan 0.000 0.594 327 K N -1.525 118.966 120.400 0.151 0.000 2.362 327 K HA -0.013 4.586 4.320 0.465 0.000 0.200 327 K C -0.531 176.044 176.600 -0.041 0.000 1.046 327 K CA 1.317 57.636 56.287 0.054 0.000 0.952 327 K CB -0.150 32.374 32.500 0.040 0.000 0.753 327 K HN 0.442 nan 8.250 nan 0.000 0.466 328 D N 0.251 120.686 120.400 0.058 0.000 2.417 328 D HA 0.165 5.084 4.640 0.465 0.000 0.207 328 D C 0.876 177.220 176.300 0.074 0.000 1.075 328 D CA 0.725 54.761 54.000 0.061 0.000 0.851 328 D CB 1.256 42.147 40.800 0.151 0.000 0.976 328 D HN 0.432 nan 8.370 nan 0.000 0.505 329 G N 0.535 109.412 108.800 0.128 0.000 2.356 329 G HA2 0.472 4.711 3.960 0.465 0.000 0.281 329 G HA3 0.472 4.711 3.960 0.465 0.000 0.281 329 G C -1.701 173.232 174.900 0.055 0.000 1.246 329 G CA -0.317 44.686 45.100 -0.162 0.000 0.889 329 G HN 0.089 nan 8.290 nan 0.000 0.486 330 M N -0.770 118.539 119.600 -0.485 0.000 2.534 330 M HA 0.710 5.469 4.480 0.465 0.000 0.280 330 M C -1.453 174.740 176.300 -0.179 0.000 1.217 330 M CA -0.909 54.327 55.300 -0.107 0.000 0.893 330 M CB 1.720 34.326 32.600 0.010 0.000 1.730 330 M HN 0.453 nan 8.290 nan 0.000 0.483 331 L N 2.679 123.958 121.223 0.093 0.000 2.461 331 L HA 0.659 5.278 4.340 0.465 0.000 0.272 331 L C 0.093 176.982 176.870 0.032 0.000 1.197 331 L CA -0.484 54.437 54.840 0.135 0.000 0.836 331 L CB 0.913 43.069 42.059 0.161 0.000 1.105 331 L HN 0.688 nan 8.230 nan 0.000 0.477 332 V N -0.459 119.477 119.914 0.037 0.000 3.182 332 V HA 0.833 5.232 4.120 0.465 0.000 0.308 332 V C 0.207 176.271 176.094 -0.051 0.000 1.240 332 V CA -0.719 61.563 62.300 -0.028 0.000 1.063 332 V CB 1.415 33.235 31.823 -0.005 0.000 1.076 332 V HN 1.030 nan 8.190 nan 0.000 0.446 333 A N 0.620 123.332 122.820 -0.181 0.000 2.415 333 A HA -0.175 4.423 4.320 0.465 0.000 0.292 333 A C 0.396 177.908 177.584 -0.120 0.000 1.452 333 A CA 1.348 53.233 52.037 -0.253 0.000 0.750 333 A CB -2.640 16.346 19.000 -0.022 0.000 1.099 333 A HN 2.318 nan 8.150 nan 0.000 0.391 334 Y N -3.265 117.054 120.300 0.032 0.000 3.825 334 Y HA -0.149 4.680 4.550 0.464 0.000 0.221 334 Y C 1.990 177.917 175.900 0.046 0.000 1.195 334 Y CA 1.754 59.871 58.100 0.029 0.000 1.699 334 Y CB -1.808 36.664 38.460 0.019 0.000 1.531 334 Y HN 2.398 nan 8.280 nan 0.000 0.640 335 G N -1.303 107.581 108.800 0.140 0.000 2.175 335 G HA2 -0.341 3.898 3.960 0.465 0.000 0.244 335 G HA3 -0.341 3.898 3.960 0.465 0.000 0.244 335 G C 0.879 175.870 174.900 0.151 0.000 0.982 335 G CA 0.296 45.482 45.100 0.143 0.000 0.641 335 G HN 0.464 nan 8.290 nan 0.000 0.527 336 N N 0.733 119.527 118.700 0.156 0.000 2.392 336 N HA 0.197 5.216 4.740 0.465 0.000 0.177 336 N C 1.173 176.797 175.510 0.190 0.000 1.066 336 N CA 1.137 54.281 53.050 0.157 0.000 0.895 336 N CB 0.643 39.218 38.487 0.147 0.000 0.988 336 N HN 0.703 nan 8.380 nan 0.000 0.457 337 G N -0.319 108.597 108.800 0.193 0.000 2.569 337 G HA2 0.591 4.830 3.960 0.465 0.000 0.300 337 G HA3 0.591 4.830 3.960 0.465 0.000 0.300 337 G C -1.823 173.244 174.900 0.278 0.000 1.269 337 G CA -0.424 44.823 45.100 0.245 0.000 0.959 337 G HN 0.061 nan 8.290 nan 0.000 0.478 338 F N 1.547 121.560 119.950 0.104 0.000 2.745 338 F HA 0.542 5.347 4.527 0.464 0.000 0.343 338 F C -0.709 175.145 175.800 0.090 0.000 1.196 338 F CA -0.963 57.091 58.000 0.089 0.000 1.021 338 F CB 1.247 40.284 39.000 0.062 0.000 1.297 338 F HN 0.384 nan 8.300 nan 0.000 0.486 339 I N 6.290 126.680 120.570 -0.299 0.000 2.331 339 I HA 0.314 4.763 4.170 0.465 0.000 0.292 339 I C 0.114 176.070 176.117 -0.268 0.000 0.998 339 I CA -0.244 60.985 61.300 -0.118 0.000 1.267 339 I CB 1.240 39.272 38.000 0.053 0.000 1.386 339 I HN 0.726 nan 8.210 nan 0.000 0.476 340 T N 3.491 118.037 114.554 -0.014 0.000 2.913 340 T HA 0.211 4.840 4.350 0.465 0.000 0.297 340 T C 1.111 175.832 174.700 0.035 0.000 1.029 340 T CA -0.500 61.612 62.100 0.020 0.000 1.104 340 T CB 1.346 70.319 68.868 0.176 0.000 0.964 340 T HN 0.783 nan 8.240 nan 0.000 0.532 341 R N 0.601 121.011 120.500 -0.151 0.000 2.120 341 R HA -0.133 4.486 4.340 0.465 0.000 0.234 341 R C 2.067 178.302 176.300 -0.109 0.000 1.123 341 R CA 1.542 57.439 56.100 -0.339 0.000 0.975 341 R CB -0.199 29.603 30.300 -0.829 0.000 0.866 341 R HN 0.814 nan 8.270 nan 0.000 0.446 342 E N 0.009 120.197 120.200 -0.021 0.000 2.046 342 E HA -0.175 4.454 4.350 0.465 0.000 0.190 342 E C 1.487 178.153 176.600 0.110 0.000 0.982 342 E CA 1.128 57.550 56.400 0.036 0.000 0.800 342 E CB -0.452 29.282 29.700 0.056 0.000 0.756 342 E HN 0.335 nan 8.360 nan 0.000 0.449 343 F N 0.743 120.710 119.950 0.028 0.000 2.202 343 F HA -0.123 4.683 4.527 0.464 0.000 0.301 343 F C 1.711 177.540 175.800 0.048 0.000 1.082 343 F CA 1.253 59.280 58.000 0.045 0.000 1.313 343 F CB -0.215 38.818 39.000 0.054 0.000 1.024 343 F HN 0.056 nan 8.300 nan 0.000 0.495 344 L N -0.249 120.933 121.223 -0.070 0.000 2.156 344 L HA -0.163 4.456 4.340 0.465 0.000 0.208 344 L C 2.151 178.967 176.870 -0.089 0.000 1.095 344 L CA 1.275 56.044 54.840 -0.118 0.000 0.770 344 L CB -0.505 41.606 42.059 0.087 0.000 0.914 344 L HN 0.027 nan 8.230 nan 0.000 0.439 345 K N -0.560 119.812 120.400 -0.045 0.000 2.459 345 K HA -0.023 4.576 4.320 0.465 0.000 0.193 345 K C 2.128 178.702 176.600 -0.044 0.000 1.030 345 K CA 0.923 57.196 56.287 -0.024 0.000 1.026 345 K CB 0.150 32.646 32.500 -0.006 0.000 0.809 345 K HN 0.285 nan 8.250 nan 0.000 0.504 346 S N 0.140 115.786 115.700 -0.089 0.000 2.470 346 S HA 0.034 4.782 4.470 0.465 0.000 0.225 346 S C 0.801 175.332 174.600 -0.114 0.000 1.006 346 S CA -0.150 58.006 58.200 -0.073 0.000 0.934 346 S CB -0.110 63.076 63.200 -0.024 0.000 0.778 346 S HN -0.041 nan 8.310 nan 0.000 0.517 347 L N 3.103 124.205 121.223 -0.201 0.000 2.483 347 L HA 0.214 4.832 4.340 0.465 0.000 0.277 347 L C 1.021 177.868 176.870 -0.038 0.000 1.248 347 L CA 0.301 55.046 54.840 -0.158 0.000 0.825 347 L CB -0.049 41.914 42.059 -0.159 0.000 1.096 347 L HN 0.483 nan 8.230 nan 0.000 0.512 348 R N 1.340 121.841 120.500 0.003 0.000 2.560 348 R HA 0.317 4.935 4.340 0.465 0.000 0.270 348 R C -0.352 176.008 176.300 0.101 0.000 1.074 348 R CA -0.742 55.384 56.100 0.044 0.000 1.140 348 R CB 0.482 30.808 30.300 0.044 0.000 1.073 348 R HN 0.367 nan 8.270 nan 0.000 0.527 349 K N 1.287 121.718 120.400 0.051 0.000 2.414 349 K HA 0.048 4.647 4.320 0.465 0.000 0.272 349 K C -1.587 175.016 176.600 0.006 0.000 0.993 349 K CA -1.213 55.083 56.287 0.014 0.000 0.964 349 K CB 0.786 33.274 32.500 -0.020 0.000 0.925 349 K HN 0.578 nan 8.250 nan 0.000 0.487 350 P HA 0.000 nan 4.420 nan 0.000 0.257 350 P C 0.680 177.857 177.300 -0.205 0.000 1.241 350 P CA 0.464 63.438 63.100 -0.211 0.000 0.816 350 P CB 0.210 31.718 31.700 -0.319 0.000 1.150 351 F N 1.530 121.431 119.950 -0.082 0.000 2.184 351 F HA -0.219 4.587 4.527 0.464 0.000 0.301 351 F C 2.530 178.320 175.800 -0.017 0.000 1.076 351 F CA 1.674 59.648 58.000 -0.044 0.000 1.295 351 F CB -1.533 37.436 39.000 -0.052 0.000 1.026 351 F HN 0.139 nan 8.300 nan 0.000 0.494 352 C N -1.549 117.824 119.300 0.121 0.000 2.576 352 C HA 0.075 4.814 4.460 0.465 0.000 0.267 352 C C 1.399 176.414 174.990 0.041 0.000 1.364 352 C CA -0.223 58.830 59.018 0.058 0.000 1.723 352 C CB -1.145 26.606 27.740 0.019 0.000 1.778 352 C HN 0.319 nan 8.230 nan 0.000 0.572 353 D N 0.813 121.223 120.400 0.017 0.000 2.368 353 D HA 0.254 5.172 4.640 0.465 0.000 0.218 353 D C 1.597 177.904 176.300 0.012 0.000 1.112 353 D CA 0.221 54.222 54.000 0.002 0.000 0.834 353 D CB 0.257 41.037 40.800 -0.033 0.000 0.953 353 D HN 0.576 nan 8.370 nan 0.000 0.505 354 I N 0.193 120.794 120.570 0.051 0.000 2.364 354 I HA -0.139 4.309 4.170 0.465 0.000 0.241 354 I C 2.171 178.331 176.117 0.072 0.000 1.082 354 I CA 0.577 61.932 61.300 0.092 0.000 1.401 354 I CB 0.047 38.154 38.000 0.178 0.000 1.126 354 I HN -0.095 nan 8.210 nan 0.000 0.429 355 M N 0.134 119.792 119.600 0.096 0.000 2.193 355 M HA -0.118 4.641 4.480 0.465 0.000 0.265 355 M C 2.185 178.573 176.300 0.147 0.000 1.071 355 M CA 1.411 56.758 55.300 0.079 0.000 1.140 355 M CB -1.365 31.328 32.600 0.155 0.000 1.369 355 M HN 0.086 nan 8.290 nan 0.000 0.423 356 E N 0.873 121.197 120.200 0.206 0.000 2.136 356 E HA -0.189 4.440 4.350 0.465 0.000 0.202 356 E C -0.900 175.801 176.600 0.168 0.000 1.019 356 E CA 2.066 58.602 56.400 0.227 0.000 0.819 356 E CB -1.414 28.356 29.700 0.117 0.000 0.739 356 E HN 0.255 nan 8.360 nan 0.000 0.458 357 P HA -0.082 nan 4.420 nan 0.000 0.217 357 P C 0.819 178.129 177.300 0.017 0.000 1.151 357 P CA 1.581 64.698 63.100 0.028 0.000 0.828 357 P CB 0.074 31.752 31.700 -0.037 0.000 0.788 358 K N -1.229 119.124 120.400 -0.078 0.000 2.057 358 K HA -0.079 4.520 4.320 0.465 0.000 0.207 358 K C 1.767 178.376 176.600 0.016 0.000 1.049 358 K CA 1.403 57.605 56.287 -0.141 0.000 0.931 358 K CB -1.289 31.026 32.500 -0.307 0.000 0.714 358 K HN 0.072 nan 8.250 nan 0.000 0.440 359 F N 1.431 121.418 119.950 0.063 0.000 2.095 359 F HA -0.221 4.585 4.527 0.465 0.000 0.298 359 F C 2.170 178.023 175.800 0.089 0.000 1.104 359 F CA 1.743 59.790 58.000 0.079 0.000 1.232 359 F CB -0.711 38.321 39.000 0.054 0.000 0.987 359 F HN 0.148 nan 8.300 nan 0.000 0.475 360 D N -0.391 120.171 120.400 0.269 0.000 2.116 360 D HA -0.286 4.633 4.640 0.465 0.000 0.193 360 D C 2.152 178.549 176.300 0.161 0.000 0.998 360 D CA 1.399 55.504 54.000 0.175 0.000 0.836 360 D CB -0.509 40.370 40.800 0.133 0.000 0.951 360 D HN 0.234 nan 8.370 nan 0.000 0.449 361 F N 0.990 120.969 119.950 0.049 0.000 2.075 361 F HA -0.061 4.744 4.527 0.462 0.000 0.297 361 F C 2.243 178.097 175.800 0.091 0.000 1.113 361 F CA 2.047 60.073 58.000 0.044 0.000 1.218 361 F CB -0.758 38.229 39.000 -0.021 0.000 0.984 361 F HN 0.018 nan 8.300 nan 0.000 0.472 362 A N 0.903 123.874 122.820 0.252 0.000 1.917 362 A HA -0.245 4.353 4.320 0.465 0.000 0.219 362 A C 2.192 179.833 177.584 0.094 0.000 1.182 362 A CA 2.159 54.304 52.037 0.180 0.000 0.633 362 A CB -0.786 18.327 19.000 0.188 0.000 0.819 362 A HN 0.489 nan 8.150 nan 0.000 0.448 363 M N -0.706 118.955 119.600 0.102 0.000 2.159 363 M HA -0.124 4.635 4.480 0.465 0.000 0.263 363 M C 1.950 178.248 176.300 -0.003 0.000 1.063 363 M CA 1.752 57.097 55.300 0.075 0.000 1.110 363 M CB -1.134 31.521 32.600 0.092 0.000 1.374 363 M HN 0.405 nan 8.290 nan 0.000 0.411 364 K N -0.981 119.377 120.400 -0.070 0.000 2.116 364 K HA -0.061 4.538 4.320 0.465 0.000 0.203 364 K C 1.860 178.356 176.600 -0.173 0.000 1.052 364 K CA 0.840 57.054 56.287 -0.120 0.000 0.952 364 K CB -0.186 32.229 32.500 -0.141 0.000 0.729 364 K HN 0.098 nan 8.250 nan 0.000 0.446 365 F N 2.097 121.779 119.950 -0.447 0.000 2.146 365 F HA -0.170 4.634 4.527 0.462 0.000 0.298 365 F C 1.510 177.179 175.800 -0.220 0.000 1.096 365 F CA 1.585 59.327 58.000 -0.430 0.000 1.275 365 F CB -0.084 38.564 39.000 -0.587 0.000 1.008 365 F HN 0.064 nan 8.300 nan 0.000 0.480 366 N N -0.133 118.579 118.700 0.019 0.000 2.364 366 N HA -0.141 4.877 4.740 0.465 0.000 0.183 366 N C 1.755 177.222 175.510 -0.072 0.000 1.022 366 N CA 0.646 53.698 53.050 0.003 0.000 0.883 366 N CB -0.230 38.306 38.487 0.081 0.000 0.965 366 N HN 0.342 nan 8.380 nan 0.000 0.438 367 A N 0.650 123.413 122.820 -0.094 0.000 2.119 367 A HA -0.001 4.598 4.320 0.465 0.000 0.217 367 A C 1.914 179.415 177.584 -0.138 0.000 1.153 367 A CA 0.620 52.604 52.037 -0.089 0.000 0.692 367 A CB -0.348 18.608 19.000 -0.073 0.000 0.799 367 A HN 0.218 nan 8.150 nan 0.000 0.458 368 L N -0.791 120.283 121.223 -0.247 0.000 2.376 368 L HA -0.065 4.554 4.340 0.465 0.000 0.219 368 L C 0.191 176.916 176.870 -0.241 0.000 1.133 368 L CA 0.643 55.298 54.840 -0.308 0.000 0.816 368 L CB -0.605 41.132 42.059 -0.538 0.000 0.933 368 L HN 0.489 nan 8.230 nan 0.000 0.449 369 E N 0.552 120.654 120.200 -0.164 0.000 2.340 369 E HA -0.204 4.425 4.350 0.465 0.000 0.240 369 E C -0.355 176.252 176.600 0.012 0.000 1.154 369 E CA 0.093 56.468 56.400 -0.042 0.000 0.717 369 E CB -1.985 27.734 29.700 0.031 0.000 1.250 369 E HN 0.457 nan 8.360 nan 0.000 0.386 370 L N 1.331 122.475 121.223 -0.131 0.000 2.395 370 L HA 0.254 4.873 4.340 0.465 0.000 0.269 370 L C 1.030 177.920 176.870 0.034 0.000 1.133 370 L CA -0.390 54.390 54.840 -0.099 0.000 0.812 370 L CB 0.387 42.286 42.059 -0.266 0.000 1.125 370 L HN 0.135 nan 8.230 nan 0.000 0.452 371 D N -0.633 119.821 120.400 0.091 0.000 2.549 371 D HA 0.110 5.029 4.640 0.465 0.000 0.270 371 D C 0.279 176.621 176.300 0.070 0.000 1.181 371 D CA -0.645 53.410 54.000 0.091 0.000 1.070 371 D CB 0.625 41.476 40.800 0.085 0.000 1.154 371 D HN 0.342 nan 8.370 nan 0.000 0.602 372 D N -0.917 119.557 120.400 0.124 0.000 2.263 372 D HA -0.135 4.784 4.640 0.465 0.000 0.208 372 D C 1.836 178.081 176.300 -0.092 0.000 0.971 372 D CA 1.373 55.463 54.000 0.150 0.000 0.867 372 D CB -0.048 41.056 40.800 0.507 0.000 0.929 372 D HN 0.463 nan 8.370 nan 0.000 0.492 373 S N 0.640 116.175 115.700 -0.275 0.000 2.387 373 S HA -0.114 4.634 4.470 0.465 0.000 0.226 373 S C 1.493 175.862 174.600 -0.385 0.000 1.026 373 S CA 0.705 58.493 58.200 -0.687 0.000 0.972 373 S CB 0.081 62.925 63.200 -0.594 0.000 0.814 373 S HN 0.036 nan 8.310 nan 0.000 0.477 374 D N 2.049 122.397 120.400 -0.087 0.000 2.103 374 D HA 0.069 4.988 4.640 0.465 0.000 0.199 374 D C 2.072 178.364 176.300 -0.015 0.000 0.978 374 D CA 1.114 55.124 54.000 0.016 0.000 0.829 374 D CB -0.417 40.413 40.800 0.050 0.000 0.981 374 D HN 0.433 nan 8.370 nan 0.000 0.464 375 I N 1.843 122.377 120.570 -0.060 0.000 2.208 375 I HA -0.303 4.146 4.170 0.465 0.000 0.245 375 I C 2.667 178.713 176.117 -0.118 0.000 1.097 375 I CA 1.315 62.609 61.300 -0.011 0.000 1.363 375 I CB -0.438 37.540 38.000 -0.036 0.000 1.051 375 I HN 0.008 nan 8.210 nan 0.000 0.413 376 S N 1.740 117.178 115.700 -0.436 0.000 2.359 376 S HA -0.208 4.541 4.470 0.465 0.000 0.223 376 S C 2.001 176.665 174.600 0.107 0.000 1.039 376 S CA 1.261 59.283 58.200 -0.297 0.000 1.042 376 S CB -1.091 62.024 63.200 -0.140 0.000 0.915 376 S HN 0.415 nan 8.310 nan 0.000 0.439 377 L N -0.258 121.002 121.223 0.061 0.000 2.017 377 L HA 0.003 4.622 4.340 0.465 0.000 0.208 377 L C 2.563 179.561 176.870 0.214 0.000 1.073 377 L CA 1.732 56.647 54.840 0.125 0.000 0.745 377 L CB -0.727 41.358 42.059 0.044 0.000 0.894 377 L HN 0.267 nan 8.230 nan 0.000 0.432 378 F N 0.410 120.410 119.950 0.083 0.000 2.091 378 F HA -0.242 4.561 4.527 0.460 0.000 0.299 378 F C 2.268 178.146 175.800 0.130 0.000 1.103 378 F CA 1.712 59.788 58.000 0.128 0.000 1.228 378 F CB -0.343 38.752 39.000 0.158 0.000 0.984 378 F HN -0.247 nan 8.300 nan 0.000 0.477 379 V N 0.375 120.377 119.914 0.147 0.000 2.307 379 V HA -0.282 4.117 4.120 0.465 0.000 0.245 379 V C 2.754 178.946 176.094 0.164 0.000 1.045 379 V CA 1.758 64.097 62.300 0.064 0.000 1.024 379 V CB -1.583 30.287 31.823 0.079 0.000 0.651 379 V HN 0.479 nan 8.190 nan 0.000 0.449 380 A N 0.018 123.033 122.820 0.325 0.000 1.940 380 A HA -0.168 4.431 4.320 0.465 0.000 0.219 380 A C 2.405 180.037 177.584 0.080 0.000 1.176 380 A CA 2.249 54.428 52.037 0.237 0.000 0.631 380 A CB -0.737 18.374 19.000 0.185 0.000 0.814 380 A HN 0.584 nan 8.150 nan 0.000 0.446 381 A N 0.383 123.230 122.820 0.044 0.000 1.898 381 A HA -0.032 4.567 4.320 0.465 0.000 0.216 381 A C 2.105 179.652 177.584 -0.062 0.000 1.181 381 A CA 1.605 53.644 52.037 0.003 0.000 0.620 381 A CB -0.730 18.283 19.000 0.021 0.000 0.819 381 A HN 1.143 nan 8.150 nan 0.000 0.442 382 I N -2.069 118.401 120.570 -0.167 0.000 2.493 382 I HA -0.138 4.310 4.170 0.465 0.000 0.254 382 I C 1.732 177.822 176.117 -0.046 0.000 1.160 382 I CA 1.300 62.503 61.300 -0.162 0.000 1.445 382 I CB -0.184 37.645 38.000 -0.286 0.000 1.086 382 I HN 0.169 nan 8.210 nan 0.000 0.433 383 I N 1.202 121.769 120.570 -0.005 0.000 2.193 383 I HA -0.145 4.304 4.170 0.465 0.000 0.240 383 I C 1.035 177.195 176.117 0.071 0.000 1.084 383 I CA 0.813 62.131 61.300 0.030 0.000 1.365 383 I CB -1.285 36.717 38.000 0.004 0.000 1.064 383 I HN 0.337 nan 8.210 nan 0.000 0.410 384 C N 2.044 121.381 119.300 0.062 0.000 2.700 384 C HA 0.270 5.008 4.460 0.465 0.000 0.529 384 C C 0.861 175.874 174.990 0.039 0.000 1.093 384 C CA -1.058 58.009 59.018 0.082 0.000 1.320 384 C CB -1.424 26.359 27.740 0.073 0.000 1.478 384 C HN 0.445 nan 8.230 nan 0.000 0.598 385 C N 1.590 120.911 119.300 0.035 0.000 2.255 385 C HA 0.573 5.312 4.460 0.465 0.000 0.326 385 C C 1.765 176.754 174.990 -0.001 0.000 1.258 385 C CA 0.020 59.045 59.018 0.011 0.000 1.676 385 C CB -0.367 27.375 27.740 0.004 0.000 2.314 385 C HN 0.957 nan 8.230 nan 0.000 0.509 386 G N 2.794 111.588 108.800 -0.010 0.000 2.776 386 G HA2 -0.081 4.157 3.960 0.465 0.000 0.209 386 G HA3 -0.081 4.157 3.960 0.465 0.000 0.209 386 G C 1.166 176.047 174.900 -0.032 0.000 1.145 386 G CA 0.452 45.539 45.100 -0.022 0.000 0.791 386 G HN 0.851 nan 8.290 nan 0.000 0.530 387 D N 0.157 120.534 120.400 -0.038 0.000 2.340 387 D HA 0.010 4.928 4.640 0.465 0.000 0.220 387 D C 0.740 176.973 176.300 -0.111 0.000 1.039 387 D CA -0.132 53.833 54.000 -0.058 0.000 0.866 387 D CB 0.158 40.932 40.800 -0.043 0.000 0.913 387 D HN 0.014 nan 8.370 nan 0.000 0.523 388 R N 1.225 121.647 120.500 -0.130 0.000 2.679 388 R HA 0.192 4.810 4.340 0.465 0.000 0.268 388 R C -2.269 173.844 176.300 -0.311 0.000 1.044 388 R CA -1.684 54.251 56.100 -0.276 0.000 1.105 388 R CB -0.989 29.198 30.300 -0.187 0.000 0.989 388 R HN 0.055 nan 8.270 nan 0.000 0.447 389 P HA 0.104 nan 4.420 nan 0.000 0.271 389 P C 0.398 177.608 177.300 -0.149 0.000 1.233 389 P CA 0.539 63.446 63.100 -0.321 0.000 0.764 389 P CB 0.591 32.061 31.700 -0.384 0.000 0.825 390 G N 2.592 111.352 108.800 -0.067 0.000 2.137 390 G HA2 -0.240 3.999 3.960 0.465 0.000 0.237 390 G HA3 -0.240 3.999 3.960 0.465 0.000 0.237 390 G C -0.085 174.812 174.900 -0.005 0.000 1.002 390 G CA -0.566 44.527 45.100 -0.011 0.000 0.702 390 G HN 0.448 nan 8.290 nan 0.000 0.515 391 L N 0.141 121.349 121.223 -0.025 0.000 2.410 391 L HA 0.236 4.855 4.340 0.465 0.000 0.273 391 L C 1.933 178.799 176.870 -0.007 0.000 1.152 391 L CA -1.016 53.816 54.840 -0.013 0.000 0.855 391 L CB 0.674 42.718 42.059 -0.024 0.000 1.129 391 L HN 0.056 nan 8.230 nan 0.000 0.463 392 L N 3.095 124.317 121.223 -0.001 0.000 2.007 392 L HA -0.087 4.532 4.340 0.465 0.000 0.205 392 L C 0.839 177.713 176.870 0.005 0.000 1.073 392 L CA 1.629 56.469 54.840 0.001 0.000 0.744 392 L CB -0.560 41.498 42.059 0.000 0.000 0.898 392 L HN 0.613 nan 8.230 nan 0.000 0.435 393 N N -1.153 117.555 118.700 0.013 0.000 3.228 393 N HA 0.178 5.197 4.740 0.465 0.000 0.289 393 N C 1.061 176.589 175.510 0.030 0.000 1.419 393 N CA -0.194 52.875 53.050 0.032 0.000 1.088 393 N CB 1.016 39.541 38.487 0.063 0.000 1.357 393 N HN -0.109 nan 8.380 nan 0.000 0.504 394 V N 0.521 120.442 119.914 0.011 0.000 2.287 394 V HA -0.237 4.161 4.120 0.465 0.000 0.248 394 V C 2.487 178.584 176.094 0.006 0.000 1.053 394 V CA 2.337 64.636 62.300 -0.001 0.000 1.027 394 V CB -0.893 30.926 31.823 -0.007 0.000 0.646 394 V HN 0.711 nan 8.190 nan 0.000 0.447 395 G N -0.481 108.334 108.800 0.025 0.000 2.553 395 G HA2 -0.407 3.832 3.960 0.465 0.000 0.218 395 G HA3 -0.407 3.832 3.960 0.465 0.000 0.218 395 G C 1.466 176.400 174.900 0.058 0.000 1.195 395 G CA 1.636 46.758 45.100 0.036 0.000 0.779 395 G HN 0.659 nan 8.290 nan 0.000 0.577 396 H N 0.875 119.940 119.070 -0.009 0.000 2.321 396 H HA 0.056 4.890 4.556 0.463 0.000 0.300 396 H C 2.528 177.855 175.328 -0.002 0.000 1.087 396 H CA 1.649 57.691 56.048 -0.008 0.000 1.319 396 H CB -0.407 29.345 29.762 -0.017 0.000 1.379 396 H HN 0.334 nan 8.280 nan 0.000 0.501 397 I N 0.258 120.673 120.570 -0.258 0.000 2.264 397 I HA -0.234 4.214 4.170 0.465 0.000 0.248 397 I C 2.500 178.525 176.117 -0.152 0.000 1.111 397 I CA 1.669 62.812 61.300 -0.262 0.000 1.382 397 I CB -0.354 37.579 38.000 -0.112 0.000 1.060 397 I HN 0.458 nan 8.210 nan 0.000 0.418 398 E N 0.924 121.075 120.200 -0.082 0.000 2.110 398 E HA -0.294 4.335 4.350 0.465 0.000 0.193 398 E C 2.080 178.658 176.600 -0.037 0.000 0.988 398 E CA 1.240 57.617 56.400 -0.038 0.000 0.804 398 E CB 0.128 29.819 29.700 -0.014 0.000 0.745 398 E HN 0.192 nan 8.360 nan 0.000 0.458 399 K N 0.885 121.253 120.400 -0.052 0.000 2.025 399 K HA -0.140 4.459 4.320 0.465 0.000 0.207 399 K C 2.018 178.591 176.600 -0.045 0.000 1.049 399 K CA 1.572 57.844 56.287 -0.026 0.000 0.933 399 K CB -0.384 32.130 32.500 0.023 0.000 0.714 399 K HN 0.113 nan 8.250 nan 0.000 0.438 400 M N 0.643 120.163 119.600 -0.133 0.000 2.108 400 M HA -0.263 4.496 4.480 0.465 0.000 0.261 400 M C 2.395 178.679 176.300 -0.027 0.000 1.066 400 M CA 2.087 57.327 55.300 -0.099 0.000 1.107 400 M CB -0.218 32.266 32.600 -0.193 0.000 1.356 400 M HN 0.462 nan 8.290 nan 0.000 0.406 401 Q N 0.101 119.885 119.800 -0.026 0.000 2.124 401 Q HA -0.245 4.374 4.340 0.465 0.000 0.202 401 Q C 1.605 177.634 176.000 0.049 0.000 0.977 401 Q CA 1.999 57.813 55.803 0.018 0.000 0.850 401 Q CB -0.144 28.602 28.738 0.013 0.000 0.901 401 Q HN 0.643 nan 8.270 nan 0.000 0.429 402 E N -0.371 119.851 120.200 0.036 0.000 2.051 402 E HA -0.157 4.471 4.350 0.465 0.000 0.192 402 E C 1.897 178.543 176.600 0.077 0.000 0.991 402 E CA 1.035 57.467 56.400 0.052 0.000 0.799 402 E CB -0.301 29.410 29.700 0.018 0.000 0.748 402 E HN 0.598 nan 8.360 nan 0.000 0.449 403 G N 1.212 110.050 108.800 0.063 0.000 2.459 403 G HA2 -0.265 3.974 3.960 0.465 0.000 0.217 403 G HA3 -0.265 3.974 3.960 0.465 0.000 0.217 403 G C 1.589 176.562 174.900 0.121 0.000 1.183 403 G CA 0.813 45.972 45.100 0.099 0.000 0.776 403 G HN 0.138 nan 8.290 nan 0.000 0.552 404 I N 0.334 120.957 120.570 0.087 0.000 2.163 404 I HA -0.186 4.263 4.170 0.465 0.000 0.243 404 I C 2.801 178.988 176.117 0.116 0.000 1.085 404 I CA 0.654 62.006 61.300 0.086 0.000 1.347 404 I CB -0.320 37.723 38.000 0.071 0.000 1.044 404 I HN 0.029 nan 8.210 nan 0.000 0.408 405 V N 0.330 120.330 119.914 0.144 0.000 2.490 405 V HA -0.338 4.061 4.120 0.465 0.000 0.250 405 V C 2.436 178.606 176.094 0.126 0.000 1.061 405 V CA 2.048 64.471 62.300 0.206 0.000 1.064 405 V CB -0.961 31.011 31.823 0.248 0.000 0.670 405 V HN 0.532 nan 8.190 nan 0.000 0.461 406 H N -0.415 118.652 119.070 -0.006 0.000 2.326 406 H HA -0.126 4.434 4.556 0.006 0.000 0.301 406 H C 2.291 177.576 175.328 -0.071 0.000 1.081 406 H CA 1.931 57.938 56.048 -0.069 0.000 1.334 406 H CB 0.269 30.014 29.762 -0.029 0.000 1.385 406 H HN 0.286 nan 8.280 nan 0.000 0.504 407 V N 1.784 121.657 119.914 -0.068 0.000 2.332 407 V HA -0.274 4.125 4.120 0.465 0.000 0.248 407 V C 2.885 178.945 176.094 -0.056 0.000 1.055 407 V CA 1.519 63.756 62.300 -0.106 0.000 1.038 407 V CB -0.703 31.110 31.823 -0.016 0.000 0.651 407 V HN 0.433 nan 8.190 nan 0.000 0.450 408 L N -0.054 121.175 121.223 0.009 0.000 1.989 408 L HA -0.231 4.388 4.340 0.465 0.000 0.211 408 L C 2.823 179.696 176.870 0.005 0.000 1.071 408 L CA 2.178 57.073 54.840 0.092 0.000 0.749 408 L CB -0.434 41.768 42.059 0.238 0.000 0.890 408 L HN 0.301 nan 8.230 nan 0.000 0.431 409 R N -0.045 120.277 120.500 -0.297 0.000 2.083 409 R HA -0.205 4.413 4.340 0.465 0.000 0.237 409 R C 2.309 178.451 176.300 -0.263 0.000 1.137 409 R CA 1.706 57.443 56.100 -0.605 0.000 0.951 409 R CB -0.293 29.372 30.300 -1.059 0.000 0.851 409 R HN 0.411 nan 8.270 nan 0.000 0.434 410 L N -0.894 120.183 121.223 -0.242 0.000 2.093 410 L HA -0.150 4.469 4.340 0.465 0.000 0.208 410 L C 2.559 179.386 176.870 -0.071 0.000 1.085 410 L CA 1.403 56.140 54.840 -0.171 0.000 0.755 410 L CB -0.666 41.245 42.059 -0.246 0.000 0.904 410 L HN 0.367 nan 8.230 nan 0.000 0.435 411 H N 0.695 119.703 119.070 -0.104 0.000 2.321 411 H HA -0.143 4.688 4.556 0.458 0.000 0.300 411 H C 2.214 177.535 175.328 -0.012 0.000 1.087 411 H CA 1.681 57.696 56.048 -0.055 0.000 1.319 411 H CB -0.061 29.675 29.762 -0.043 0.000 1.379 411 H HN 0.120 nan 8.280 nan 0.000 0.501 412 L N 0.037 121.278 121.223 0.031 0.000 2.079 412 L HA -0.236 4.383 4.340 0.465 0.000 0.210 412 L C 2.601 179.467 176.870 -0.006 0.000 1.081 412 L CA 1.616 56.474 54.840 0.030 0.000 0.752 412 L CB -0.490 41.625 42.059 0.093 0.000 0.896 412 L HN 0.467 nan 8.230 nan 0.000 0.433 413 Q N -0.416 119.360 119.800 -0.040 0.000 2.079 413 Q HA -0.162 4.457 4.340 0.465 0.000 0.200 413 Q C 2.351 178.305 176.000 -0.077 0.000 0.974 413 Q CA 1.885 57.661 55.803 -0.045 0.000 0.840 413 Q CB -0.101 28.606 28.738 -0.053 0.000 0.898 413 Q HN 0.598 nan 8.270 nan 0.000 0.430 414 S N -0.687 114.939 115.700 -0.124 0.000 2.558 414 S HA 0.005 4.754 4.470 0.465 0.000 0.217 414 S C 1.277 175.757 174.600 -0.200 0.000 0.975 414 S CA 0.436 58.552 58.200 -0.141 0.000 0.912 414 S CB 0.005 63.128 63.200 -0.128 0.000 0.776 414 S HN 0.313 nan 8.310 nan 0.000 0.526 415 N N 0.296 118.840 118.700 -0.260 0.000 2.432 415 N HA 0.040 5.059 4.740 0.465 0.000 0.174 415 N C -0.389 174.913 175.510 -0.346 0.000 1.037 415 N CA 0.347 53.205 53.050 -0.320 0.000 0.892 415 N CB 0.302 38.539 38.487 -0.416 0.000 1.049 415 N HN 0.423 nan 8.380 nan 0.000 0.442 416 H N -0.105 118.873 119.070 -0.153 0.000 2.439 416 H HA 0.240 5.073 4.556 0.462 0.000 0.230 416 H C -1.825 173.446 175.328 -0.094 0.000 1.420 416 H CA -1.360 54.623 56.048 -0.107 0.000 1.305 416 H CB 1.306 31.012 29.762 -0.093 0.000 1.667 416 H HN 0.267 nan 8.280 nan 0.000 0.515 417 P HA -0.179 nan 4.420 nan 0.000 0.220 417 P C 0.396 177.668 177.300 -0.046 0.000 1.144 417 P CA 1.223 64.294 63.100 -0.047 0.000 0.800 417 P CB 0.663 32.323 31.700 -0.066 0.000 0.772 418 D N -0.780 119.599 120.400 -0.035 0.000 2.348 418 D HA -0.033 4.886 4.640 0.465 0.000 0.211 418 D C 0.445 176.720 176.300 -0.043 0.000 0.998 418 D CA 0.729 54.703 54.000 -0.042 0.000 0.873 418 D CB -0.159 40.619 40.800 -0.036 0.000 0.925 418 D HN 0.159 nan 8.370 nan 0.000 0.524 419 D N 0.708 121.099 120.400 -0.016 0.000 2.622 419 D HA 0.092 5.010 4.640 0.465 0.000 0.262 419 D C 1.400 177.665 176.300 -0.058 0.000 1.189 419 D CA -0.486 53.496 54.000 -0.030 0.000 0.985 419 D CB 0.100 40.896 40.800 -0.008 0.000 0.994 419 D HN -0.196 nan 8.370 nan 0.000 0.513 420 I N 1.122 121.599 120.570 -0.155 0.000 2.093 420 I HA -0.313 4.135 4.170 0.465 0.000 0.239 420 I C 1.615 177.626 176.117 -0.177 0.000 1.026 420 I CA 1.444 62.577 61.300 -0.279 0.000 1.295 420 I CB -0.525 37.109 38.000 -0.610 0.000 1.007 420 I HN 0.299 nan 8.210 nan 0.000 0.401 421 F N -0.019 119.947 119.950 0.027 0.000 2.701 421 F HA 0.175 4.978 4.527 0.460 0.000 0.295 421 F C 1.595 177.409 175.800 0.023 0.000 1.165 421 F CA -0.490 57.534 58.000 0.039 0.000 1.399 421 F CB -0.856 38.157 39.000 0.021 0.000 0.996 421 F HN -0.001 nan 8.300 nan 0.000 0.513 422 L N -0.045 121.266 121.223 0.147 0.000 2.042 422 L HA -0.196 4.422 4.340 0.465 0.000 0.210 422 L C 2.351 179.279 176.870 0.096 0.000 1.076 422 L CA 1.787 56.654 54.840 0.044 0.000 0.749 422 L CB -0.978 41.047 42.059 -0.058 0.000 0.893 422 L HN 0.221 nan 8.230 nan 0.000 0.432 423 F N 2.058 122.036 119.950 0.048 0.000 2.026 423 F HA -0.116 4.704 4.527 0.489 0.000 0.296 423 F C -0.551 175.303 175.800 0.089 0.000 1.133 423 F CA 1.960 60.003 58.000 0.072 0.000 1.188 423 F CB -2.014 37.041 39.000 0.091 0.000 0.968 423 F HN 0.184 nan 8.300 nan 0.000 0.476 424 P HA -0.202 nan 4.420 nan 0.000 0.218 424 P C 1.186 178.398 177.300 -0.148 0.000 1.148 424 P CA 1.981 64.945 63.100 -0.227 0.000 0.822 424 P CB -0.218 31.437 31.700 -0.075 0.000 0.784 425 K N -0.223 120.144 120.400 -0.055 0.000 2.026 425 K HA -0.070 4.529 4.320 0.465 0.000 0.208 425 K C 2.336 178.907 176.600 -0.047 0.000 1.048 425 K CA 1.120 57.380 56.287 -0.045 0.000 0.929 425 K CB -0.616 31.860 32.500 -0.040 0.000 0.713 425 K HN 0.151 nan 8.250 nan 0.000 0.439 426 L N 0.580 121.763 121.223 -0.065 0.000 2.141 426 L HA -0.181 4.438 4.340 0.465 0.000 0.209 426 L C 2.198 179.155 176.870 0.144 0.000 1.094 426 L CA 0.369 55.236 54.840 0.043 0.000 0.763 426 L CB -0.277 41.813 42.059 0.052 0.000 0.908 426 L HN 0.151 nan 8.230 nan 0.000 0.437 427 L N -0.535 120.626 121.223 -0.104 0.000 2.083 427 L HA -0.222 4.397 4.340 0.465 0.000 0.209 427 L C 2.657 179.529 176.870 0.002 0.000 1.083 427 L CA 1.679 56.441 54.840 -0.129 0.000 0.752 427 L CB -0.768 41.090 42.059 -0.335 0.000 0.899 427 L HN 0.269 nan 8.230 nan 0.000 0.433 428 Q N -0.632 119.175 119.800 0.011 0.000 2.123 428 Q HA -0.143 4.476 4.340 0.465 0.000 0.199 428 Q C 2.152 178.241 176.000 0.149 0.000 0.966 428 Q CA 0.954 56.789 55.803 0.053 0.000 0.845 428 Q CB -0.010 28.744 28.738 0.027 0.000 0.907 428 Q HN 0.355 nan 8.270 nan 0.000 0.439 429 K N 0.234 120.772 120.400 0.230 0.000 2.103 429 K HA -0.064 4.535 4.320 0.465 0.000 0.207 429 K C 2.053 178.929 176.600 0.459 0.000 1.048 429 K CA 0.953 57.498 56.287 0.430 0.000 0.930 429 K CB -0.361 32.475 32.500 0.560 0.000 0.716 429 K HN 0.292 nan 8.250 nan 0.000 0.444 430 M N 0.041 119.858 119.600 0.361 0.000 2.159 430 M HA -0.143 4.616 4.480 0.465 0.000 0.263 430 M C 2.231 178.600 176.300 0.115 0.000 1.063 430 M CA 1.627 57.043 55.300 0.193 0.000 1.110 430 M CB -0.279 32.367 32.600 0.077 0.000 1.374 430 M HN 0.151 nan 8.290 nan 0.000 0.411 431 A N 0.227 123.113 122.820 0.110 0.000 1.872 431 A HA -0.162 4.437 4.320 0.465 0.000 0.214 431 A C 1.724 179.361 177.584 0.089 0.000 1.187 431 A CA 1.657 53.739 52.037 0.073 0.000 0.614 431 A CB -0.699 18.333 19.000 0.054 0.000 0.826 431 A HN 0.386 nan 8.150 nan 0.000 0.442 432 D N 0.248 120.735 120.400 0.145 0.000 2.133 432 D HA -0.171 4.748 4.640 0.465 0.000 0.195 432 D C 1.902 178.249 176.300 0.079 0.000 0.997 432 D CA 1.290 55.390 54.000 0.167 0.000 0.840 432 D CB -0.337 40.656 40.800 0.321 0.000 0.947 432 D HN 0.442 nan 8.370 nan 0.000 0.452 433 L N 0.334 121.579 121.223 0.035 0.000 2.131 433 L HA -0.128 4.491 4.340 0.465 0.000 0.210 433 L C 2.683 179.519 176.870 -0.056 0.000 1.092 433 L CA 0.749 55.494 54.840 -0.159 0.000 0.759 433 L CB -0.215 41.753 42.059 -0.152 0.000 0.903 433 L HN -0.043 nan 8.230 nan 0.000 0.435 434 R N -0.115 120.389 120.500 0.007 0.000 2.073 434 R HA -0.247 4.372 4.340 0.465 0.000 0.234 434 R C 2.364 178.682 176.300 0.031 0.000 1.134 434 R CA 1.856 57.976 56.100 0.033 0.000 0.952 434 R CB -0.097 30.225 30.300 0.037 0.000 0.850 434 R HN 0.217 nan 8.270 nan 0.000 0.433 435 Q N 0.664 120.476 119.800 0.020 0.000 2.046 435 Q HA -0.156 4.463 4.340 0.465 0.000 0.200 435 Q C 1.982 177.977 176.000 -0.010 0.000 0.975 435 Q CA 1.612 57.425 55.803 0.015 0.000 0.836 435 Q CB -0.501 28.250 28.738 0.022 0.000 0.896 435 Q HN 0.360 nan 8.270 nan 0.000 0.428 436 L N -0.386 120.807 121.223 -0.049 0.000 1.997 436 L HA -0.191 4.428 4.340 0.465 0.000 0.216 436 L C 2.190 178.992 176.870 -0.115 0.000 1.074 436 L CA 1.894 56.656 54.840 -0.130 0.000 0.763 436 L CB -0.810 41.085 42.059 -0.272 0.000 0.890 436 L HN 0.214 nan 8.230 nan 0.000 0.434 437 V N -1.022 118.869 119.914 -0.038 0.000 2.427 437 V HA -0.273 4.126 4.120 0.465 0.000 0.248 437 V C 2.431 178.579 176.094 0.091 0.000 1.051 437 V CA 2.065 64.413 62.300 0.080 0.000 1.048 437 V CB -0.861 31.057 31.823 0.159 0.000 0.666 437 V HN 0.578 nan 8.190 nan 0.000 0.456 438 T N -0.084 114.506 114.554 0.060 0.000 2.708 438 T HA -0.194 4.435 4.350 0.465 0.000 0.266 438 T C 1.766 176.482 174.700 0.027 0.000 1.037 438 T CA 1.702 63.836 62.100 0.057 0.000 1.146 438 T CB -0.241 68.654 68.868 0.046 0.000 0.865 438 T HN 0.632 nan 8.240 nan 0.000 0.435 439 E N 0.175 120.379 120.200 0.006 0.000 2.110 439 E HA -0.189 4.440 4.350 0.465 0.000 0.193 439 E C 2.123 178.707 176.600 -0.027 0.000 0.988 439 E CA 1.127 57.516 56.400 -0.018 0.000 0.804 439 E CB -0.256 29.426 29.700 -0.029 0.000 0.745 439 E HN 0.571 nan 8.360 nan 0.000 0.458 440 H N 0.950 119.952 119.070 -0.114 0.000 2.387 440 H HA -0.009 4.826 4.556 0.465 0.000 0.299 440 H C 1.964 177.236 175.328 -0.094 0.000 1.090 440 H CA 1.689 57.660 56.048 -0.129 0.000 1.332 440 H CB -0.082 29.581 29.762 -0.165 0.000 1.386 440 H HN 0.158 nan 8.280 nan 0.000 0.516 441 A N 0.319 123.115 122.820 -0.039 0.000 1.902 441 A HA -0.206 4.392 4.320 0.465 0.000 0.217 441 A C 2.286 179.773 177.584 -0.162 0.000 1.181 441 A CA 1.640 53.640 52.037 -0.061 0.000 0.623 441 A CB -0.530 18.531 19.000 0.101 0.000 0.818 441 A HN 0.623 nan 8.150 nan 0.000 0.443 442 Q N -1.112 118.623 119.800 -0.109 0.000 2.002 442 Q HA -0.198 4.421 4.340 0.465 0.000 0.204 442 Q C 2.121 178.016 176.000 -0.175 0.000 0.988 442 Q CA 1.584 57.320 55.803 -0.113 0.000 0.843 442 Q CB -0.410 28.283 28.738 -0.074 0.000 0.908 442 Q HN 0.543 nan 8.270 nan 0.000 0.420 443 L N 0.402 121.503 121.223 -0.204 0.000 2.043 443 L HA -0.177 4.442 4.340 0.465 0.000 0.212 443 L C 2.132 178.814 176.870 -0.313 0.000 1.075 443 L CA 1.526 56.222 54.840 -0.241 0.000 0.752 443 L CB -0.527 41.395 42.059 -0.227 0.000 0.891 443 L HN 0.038 nan 8.230 nan 0.000 0.432 444 V N -0.775 118.891 119.914 -0.414 0.000 2.515 444 V HA -0.273 4.126 4.120 0.465 0.000 0.250 444 V C 2.535 178.420 176.094 -0.348 0.000 1.058 444 V CA 1.612 63.649 62.300 -0.439 0.000 1.064 444 V CB -0.474 30.893 31.823 -0.759 0.000 0.675 444 V HN 0.561 nan 8.190 nan 0.000 0.461 445 Q N 0.397 120.021 119.800 -0.295 0.000 2.046 445 Q HA -0.126 4.492 4.340 0.465 0.000 0.200 445 Q C 2.002 177.896 176.000 -0.178 0.000 0.975 445 Q CA 1.935 57.618 55.803 -0.200 0.000 0.836 445 Q CB -0.405 28.249 28.738 -0.140 0.000 0.896 445 Q HN 0.599 nan 8.270 nan 0.000 0.428 446 I N -0.006 120.452 120.570 -0.187 0.000 2.163 446 I HA -0.307 4.142 4.170 0.465 0.000 0.243 446 I C 2.122 178.108 176.117 -0.218 0.000 1.085 446 I CA 1.249 62.443 61.300 -0.177 0.000 1.347 446 I CB -0.319 37.576 38.000 -0.175 0.000 1.044 446 I HN 0.270 nan 8.210 nan 0.000 0.408 447 I N 0.590 120.980 120.570 -0.299 0.000 2.208 447 I HA -0.342 4.107 4.170 0.465 0.000 0.245 447 I C 2.630 178.579 176.117 -0.279 0.000 1.097 447 I CA 1.483 62.544 61.300 -0.398 0.000 1.363 447 I CB -0.374 37.262 38.000 -0.606 0.000 1.051 447 I HN 0.228 nan 8.210 nan 0.000 0.413 448 K N 1.517 121.795 120.400 -0.204 0.000 2.001 448 K HA -0.155 4.444 4.320 0.465 0.000 0.208 448 K C 1.876 178.420 176.600 -0.093 0.000 1.048 448 K CA 1.369 57.584 56.287 -0.120 0.000 0.932 448 K CB 0.030 32.477 32.500 -0.088 0.000 0.715 448 K HN 0.116 nan 8.250 nan 0.000 0.437 449 K N 0.109 120.451 120.400 -0.096 0.000 2.555 449 K HA -0.032 4.567 4.320 0.465 0.000 0.193 449 K C 0.585 177.140 176.600 -0.075 0.000 1.032 449 K CA 1.292 57.536 56.287 -0.072 0.000 1.004 449 K CB 0.307 32.767 32.500 -0.066 0.000 0.804 449 K HN 0.406 nan 8.250 nan 0.000 0.496 450 T N -2.495 112.000 114.554 -0.099 0.000 3.475 450 T HA 0.192 4.821 4.350 0.465 0.000 0.310 450 T C -0.390 174.258 174.700 -0.088 0.000 0.963 450 T CA -0.620 61.426 62.100 -0.091 0.000 0.985 450 T CB 0.421 69.225 68.868 -0.107 0.000 1.198 450 T HN -0.177 nan 8.240 nan 0.000 0.508 451 E N 1.369 121.520 120.200 -0.082 0.000 2.274 451 E HA 0.312 4.941 4.350 0.465 0.000 0.269 451 E C 0.611 177.199 176.600 -0.021 0.000 0.891 451 E CA -0.127 56.241 56.400 -0.052 0.000 0.784 451 E CB 2.151 31.796 29.700 -0.092 0.000 1.225 451 E HN 0.264 nan 8.360 nan 0.000 0.412 452 S N 1.772 117.471 115.700 -0.002 0.000 2.359 452 S HA -0.178 4.571 4.470 0.465 0.000 0.224 452 S C 0.724 175.338 174.600 0.023 0.000 1.035 452 S CA 1.555 59.760 58.200 0.008 0.000 1.018 452 S CB -0.132 63.072 63.200 0.007 0.000 0.876 452 S HN 0.383 nan 8.310 nan 0.000 0.448 453 D N 1.464 121.885 120.400 0.036 0.000 2.388 453 D HA 0.495 5.413 4.640 0.465 0.000 0.221 453 D C 0.414 176.778 176.300 0.107 0.000 1.133 453 D CA 0.390 54.426 54.000 0.060 0.000 0.831 453 D CB 0.397 41.225 40.800 0.047 0.000 0.962 453 D HN 0.537 nan 8.370 nan 0.000 0.502 454 A N 0.985 123.853 122.820 0.080 0.000 3.019 454 A HA 0.555 5.154 4.320 0.465 0.000 0.262 454 A C 0.909 178.622 177.584 0.214 0.000 1.509 454 A CA -0.456 51.638 52.037 0.095 0.000 1.159 454 A CB -0.780 18.133 19.000 -0.146 0.000 1.042 454 A HN 0.259 nan 8.150 nan 0.000 0.641 455 A N -0.030 122.925 122.820 0.224 0.000 2.531 455 A HA 0.439 5.038 4.320 0.465 0.000 0.236 455 A C -0.150 177.600 177.584 0.277 0.000 1.062 455 A CA 0.149 52.306 52.037 0.201 0.000 0.760 455 A CB 0.036 19.133 19.000 0.162 0.000 0.995 455 A HN 0.667 nan 8.150 nan 0.000 0.501 456 L N 2.564 123.913 121.223 0.208 0.000 2.313 456 L HA 0.274 4.893 4.340 0.465 0.000 0.283 456 L C 0.536 177.521 176.870 0.192 0.000 1.013 456 L CA -0.305 54.664 54.840 0.215 0.000 0.816 456 L CB 1.165 43.339 42.059 0.191 0.000 1.236 456 L HN 0.853 nan 8.230 nan 0.000 0.419 457 H N 5.923 125.047 119.070 0.090 0.000 3.038 457 H HA 0.008 4.843 4.556 0.465 0.000 0.338 457 H C -1.898 173.473 175.328 0.071 0.000 1.041 457 H CA -0.714 55.373 56.048 0.065 0.000 1.394 457 H CB 1.200 30.969 29.762 0.011 0.000 1.357 457 H HN 0.474 nan 8.280 nan 0.000 0.600 458 P HA -0.232 nan 4.420 nan 0.000 0.215 458 P C 2.078 179.501 177.300 0.205 0.000 1.163 458 P CA 0.919 64.066 63.100 0.078 0.000 0.894 458 P CB 0.149 31.818 31.700 -0.051 0.000 0.791 459 L N -0.567 120.879 121.223 0.370 0.000 2.013 459 L HA -0.189 4.430 4.340 0.465 0.000 0.212 459 L C 2.036 178.973 176.870 0.112 0.000 1.073 459 L CA 2.185 57.140 54.840 0.191 0.000 0.753 459 L CB -1.390 40.739 42.059 0.118 0.000 0.890 459 L HN 0.008 nan 8.230 nan 0.000 0.432 460 L N -0.543 120.774 121.223 0.157 0.000 2.093 460 L HA -0.241 4.378 4.340 0.465 0.000 0.208 460 L C 2.714 179.717 176.870 0.221 0.000 1.085 460 L CA 1.290 56.211 54.840 0.134 0.000 0.755 460 L CB -0.553 41.636 42.059 0.217 0.000 0.904 460 L HN 0.398 nan 8.230 nan 0.000 0.435 461 Q N 0.542 120.485 119.800 0.238 0.000 2.077 461 Q HA -0.271 4.348 4.340 0.465 0.000 0.206 461 Q C 2.106 178.199 176.000 0.155 0.000 0.989 461 Q CA 2.420 58.352 55.803 0.215 0.000 0.853 461 Q CB -0.003 28.823 28.738 0.147 0.000 0.907 461 Q HN 0.639 nan 8.270 nan 0.000 0.418 462 E N -0.426 119.832 120.200 0.098 0.000 2.204 462 E HA -0.178 4.450 4.350 0.465 0.000 0.194 462 E C 1.863 178.470 176.600 0.012 0.000 0.989 462 E CA 1.012 57.444 56.400 0.053 0.000 0.824 462 E CB -0.298 29.424 29.700 0.038 0.000 0.756 462 E HN 0.452 nan 8.360 nan 0.000 0.477 463 I N 0.304 120.860 120.570 -0.024 0.000 2.163 463 I HA -0.257 4.192 4.170 0.465 0.000 0.240 463 I C 1.983 178.008 176.117 -0.152 0.000 1.081 463 I CA 1.237 62.453 61.300 -0.139 0.000 1.353 463 I CB -0.299 37.565 38.000 -0.228 0.000 1.054 463 I HN 0.050 nan 8.210 nan 0.000 0.407 464 Y N 0.566 120.883 120.300 0.029 0.000 2.293 464 Y HA -0.083 4.746 4.550 0.466 0.000 0.291 464 Y C 1.489 177.377 175.900 -0.021 0.000 1.137 464 Y CA 0.449 58.546 58.100 -0.005 0.000 1.202 464 Y CB -0.520 37.940 38.460 0.001 0.000 0.990 464 Y HN 0.049 nan 8.280 nan 0.000 0.537 465 R N 2.113 122.694 120.500 0.135 0.000 2.485 465 R HA -0.153 4.466 4.340 0.465 0.000 0.304 465 R C -0.219 176.110 176.300 0.049 0.000 0.934 465 R CA 0.853 57.001 56.100 0.080 0.000 1.102 465 R CB -0.284 30.052 30.300 0.061 0.000 0.906 465 R HN 0.448 nan 8.270 nan 0.000 0.407 466 D N 1.593 122.027 120.400 0.057 0.000 3.046 466 D HA -0.284 4.635 4.640 0.465 0.000 0.210 466 D C 0.327 176.675 176.300 0.081 0.000 1.124 466 D CA 1.455 55.493 54.000 0.063 0.000 0.986 466 D CB -1.006 39.832 40.800 0.063 0.000 1.118 466 D HN 0.606 nan 8.370 nan 0.000 0.416 467 M N 0.000 119.633 119.600 0.055 0.000 2.572 467 M HA 0.000 4.759 4.480 0.465 0.000 0.227 467 M CA 0.000 55.331 55.300 0.051 0.000 0.988 467 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 467 M HN 0.000 nan 8.290 nan 0.000 0.411