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 2zjo_1_A DATA FIRST_RESID 187 DATA SEQUENCE NSSPPAVPQA FQVAHLHAPT GSGKSTKVPA AYAAQGYKVL VLNPSVAATL DATA SEQUENCE GFGAYMSKAH GVDPNIRTGV RTITTGAPIT YSTYGKFLAD GGCSGGAYDI DATA SEQUENCE IMCDECHSTD STTILGIGTV LDQAETAGAR LVVLATATPP GSVTVPHPNI DATA SEQUENCE EEIALSNTGE IPFYGKAIPI ETIKGGRHLI FCHSKKKCDE LAAKLSALGI DATA SEQUENCE HAVAYYRGLD VSVIPASGNV VVVATDALMT GFTGDFDSVI DCNTCVTQTV DATA SEQUENCE DFSLDPTFTI ETTTMPQDAV SRSQRRGRTS RGRRGIYRFV TPGERPSGMF DATA SEQUENCE DSSVLCECYD AGCAWYELTP AETSVRLRAY LNTPGLPVCQ DHLEFWESVF DATA SEQUENCE TGLTHIDAHF LSQTKQAGDN FPYLVAYQAT VCARAQAPPP SWDQMWKCLT DATA SEQUENCE RLKPTLHGPT PLLYRLGAVQ NEVTLTHPIT KYIMACMSAD LEVV 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 187 N HA 0.000 nan 4.740 nan 0.000 0.220 187 N C 0.000 175.441 175.510 -0.115 0.000 1.280 187 N CA 0.000 52.935 53.050 -0.191 0.000 0.885 187 N CB 0.000 38.410 38.487 -0.129 0.000 1.341 188 S N -1.704 113.960 115.700 -0.060 0.000 2.557 188 S HA 0.341 4.811 4.470 -0.000 0.000 0.223 188 S C 0.008 174.585 174.600 -0.038 0.000 0.969 188 S CA -0.095 58.086 58.200 -0.031 0.000 0.927 188 S CB 0.113 63.301 63.200 -0.021 0.000 0.806 188 S HN 0.353 nan 8.310 nan 0.000 0.489 189 S N 3.656 119.328 115.700 -0.048 0.000 2.538 189 S HA 0.566 5.036 4.470 -0.000 0.000 0.288 189 S C -2.924 171.645 174.600 -0.052 0.000 1.108 189 S CA -1.238 56.931 58.200 -0.052 0.000 0.971 189 S CB 1.676 64.848 63.200 -0.047 0.000 1.041 189 S HN 0.255 nan 8.310 nan 0.000 0.483 190 P HA 0.158 nan 4.420 nan 0.000 0.258 190 P C -2.705 174.604 177.300 0.016 0.000 1.187 190 P CA -0.782 62.286 63.100 -0.052 0.000 0.767 190 P CB -0.895 30.670 31.700 -0.225 0.000 0.770 191 P HA 0.076 nan 4.420 nan 0.000 0.264 191 P C 0.237 177.574 177.300 0.063 0.000 1.193 191 P CA 0.260 63.368 63.100 0.014 0.000 0.763 191 P CB 0.320 31.990 31.700 -0.050 0.000 0.810 192 A N 3.517 126.348 122.820 0.019 0.000 2.448 192 A HA 0.173 4.492 4.320 -0.000 0.000 0.239 192 A C 0.078 177.629 177.584 -0.055 0.000 1.080 192 A CA -0.301 51.755 52.037 0.032 0.000 0.779 192 A CB 0.049 19.056 19.000 0.012 0.000 1.026 192 A HN 0.402 nan 8.150 nan 0.000 0.499 193 V N 3.987 123.849 119.914 -0.087 0.000 2.455 193 V HA 0.274 4.394 4.120 -0.000 0.000 0.273 193 V C -1.519 174.493 176.094 -0.137 0.000 1.045 193 V CA -0.775 61.371 62.300 -0.257 0.000 0.976 193 V CB 0.497 32.008 31.823 -0.521 0.000 0.993 193 V HN 0.895 nan 8.190 nan 0.000 0.475 194 P HA 0.286 nan 4.420 nan 0.000 0.282 194 P C 0.164 177.434 177.300 -0.050 0.000 1.249 194 P CA -0.578 62.464 63.100 -0.096 0.000 0.806 194 P CB 1.310 32.931 31.700 -0.131 0.000 0.984 195 Q N 1.345 121.138 119.800 -0.011 0.000 2.135 195 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 195 Q C 1.609 177.624 176.000 0.026 0.000 0.981 195 Q CA 2.122 57.934 55.803 0.016 0.000 0.856 195 Q CB -0.347 28.402 28.738 0.018 0.000 0.902 195 Q HN 0.631 nan 8.270 nan 0.000 0.425 196 A N -0.340 122.498 122.820 0.030 0.000 2.417 196 A HA 0.472 4.792 4.320 -0.000 0.000 0.224 196 A C 0.105 177.771 177.584 0.137 0.000 2.273 196 A CA 0.039 52.120 52.037 0.074 0.000 1.018 196 A CB 0.232 19.279 19.000 0.079 0.000 1.400 196 A HN 0.246 nan 8.150 nan 0.000 0.580 197 F N -1.449 118.476 119.950 -0.042 0.000 2.685 197 F HA 0.638 5.165 4.527 -0.000 0.000 0.315 197 F C -1.061 174.701 175.800 -0.062 0.000 1.126 197 F CA -0.399 57.568 58.000 -0.055 0.000 0.950 197 F CB 1.695 40.670 39.000 -0.042 0.000 1.360 197 F HN 0.576 nan 8.300 nan 0.000 0.469 198 Q N 2.307 121.361 119.800 -1.243 0.000 2.837 198 Q HA 0.430 4.770 4.340 -0.000 0.000 0.239 198 Q C -2.428 173.019 176.000 -0.922 0.000 1.001 198 Q CA -0.634 54.727 55.803 -0.738 0.000 0.960 198 Q CB 1.792 30.311 28.738 -0.365 0.000 1.923 198 Q HN 0.598 nan 8.270 nan 0.000 0.471 199 V N 2.331 121.955 119.914 -0.484 0.000 2.347 199 V HA 0.875 4.995 4.120 -0.000 0.000 0.280 199 V C -0.124 175.769 176.094 -0.335 0.000 1.021 199 V CA 0.102 62.182 62.300 -0.367 0.000 0.847 199 V CB 0.822 32.540 31.823 -0.176 0.000 0.990 199 V HN 0.759 nan 8.190 nan 0.000 0.444 200 A N 4.540 127.147 122.820 -0.355 0.000 2.346 200 A HA 0.866 5.186 4.320 -0.000 0.000 0.313 200 A C -0.730 176.617 177.584 -0.394 0.000 1.140 200 A CA -0.631 51.227 52.037 -0.299 0.000 0.826 200 A CB 1.269 20.150 19.000 -0.199 0.000 1.332 200 A HN 0.812 nan 8.150 nan 0.000 0.457 201 H N -0.324 118.673 119.070 -0.122 0.000 2.524 201 H HA 0.586 5.142 4.556 -0.000 0.000 0.353 201 H C -1.625 173.603 175.328 -0.167 0.000 1.136 201 H CA -0.449 55.523 56.048 -0.128 0.000 1.193 201 H CB 1.873 31.519 29.762 -0.194 0.000 1.558 201 H HN 0.426 nan 8.280 nan 0.000 0.515 202 L N 3.719 124.978 121.223 0.060 0.000 2.415 202 L HA 0.248 4.588 4.340 -0.000 0.000 0.268 202 L C -1.073 175.908 176.870 0.186 0.000 0.984 202 L CA -0.230 54.629 54.840 0.032 0.000 0.853 202 L CB 0.527 42.601 42.059 0.024 0.000 1.215 202 L HN 0.624 nan 8.230 nan 0.000 0.419 203 H N 4.767 123.838 119.070 0.002 0.000 2.623 203 H HA 0.840 5.396 4.556 -0.000 0.000 0.299 203 H C -0.484 174.823 175.328 -0.034 0.000 1.052 203 H CA -0.606 55.429 56.048 -0.021 0.000 1.231 203 H CB 1.321 31.063 29.762 -0.034 0.000 1.389 203 H HN 0.789 nan 8.280 nan 0.000 0.469 204 A N 4.738 127.603 122.820 0.075 0.000 2.594 204 A HA 0.457 4.777 4.320 -0.000 0.000 0.295 204 A C -2.816 174.760 177.584 -0.013 0.000 1.071 204 A CA -1.665 50.381 52.037 0.015 0.000 0.685 204 A CB 1.666 20.665 19.000 -0.003 0.000 1.285 204 A HN 0.386 nan 8.150 nan 0.000 0.405 205 P HA 0.248 nan 4.420 nan 0.000 0.274 205 P C -0.193 177.092 177.300 -0.026 0.000 1.246 205 P CA 0.167 63.248 63.100 -0.032 0.000 0.795 205 P CB 0.375 32.056 31.700 -0.032 0.000 1.006 206 T N 1.025 115.569 114.554 -0.017 0.000 2.769 206 T HA 0.404 4.754 4.350 -0.000 0.000 0.293 206 T C 1.272 175.964 174.700 -0.013 0.000 0.931 206 T CA 1.307 63.407 62.100 0.001 0.000 1.139 206 T CB -0.268 68.615 68.868 0.025 0.000 0.881 206 T HN 0.792 nan 8.240 nan 0.000 0.532 207 G N 2.625 111.404 108.800 -0.034 0.000 2.284 207 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.201 207 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.201 207 G C 1.179 176.037 174.900 -0.071 0.000 0.998 207 G CA 0.307 45.371 45.100 -0.060 0.000 0.651 207 G HN 0.901 nan 8.290 nan 0.000 0.489 208 S N 0.692 116.359 115.700 -0.055 0.000 2.603 208 S HA 0.400 4.870 4.470 -0.000 0.000 0.229 208 S C 2.051 176.615 174.600 -0.060 0.000 0.972 208 S CA 1.452 59.624 58.200 -0.047 0.000 0.935 208 S CB -0.057 63.120 63.200 -0.037 0.000 0.769 208 S HN 2.404 nan 8.310 nan 0.000 0.536 209 G N 2.309 111.050 108.800 -0.099 0.000 2.132 209 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.234 209 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.234 209 G C 0.621 175.455 174.900 -0.111 0.000 0.989 209 G CA 0.357 45.389 45.100 -0.113 0.000 0.676 209 G HN 0.764 nan 8.290 nan 0.000 0.522 210 K N -0.488 119.845 120.400 -0.111 0.000 2.283 210 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 210 K C 1.872 178.385 176.600 -0.145 0.000 1.048 210 K CA 1.824 58.047 56.287 -0.107 0.000 0.948 210 K CB -0.064 32.392 32.500 -0.073 0.000 0.742 210 K HN 0.274 nan 8.250 nan 0.000 0.458 211 S N 0.046 115.603 115.700 -0.237 0.000 2.524 211 S HA 0.026 4.496 4.470 -0.000 0.000 0.215 211 S C 1.235 175.692 174.600 -0.238 0.000 0.986 211 S CA 0.374 58.346 58.200 -0.380 0.000 0.911 211 S CB 0.729 63.365 63.200 -0.939 0.000 0.805 211 S HN 0.651 nan 8.310 nan 0.000 0.501 212 T N -0.294 114.189 114.554 -0.119 0.000 3.393 212 T HA 0.280 4.630 4.350 -0.000 0.000 0.231 212 T C 1.580 176.316 174.700 0.060 0.000 0.983 212 T CA -0.191 61.966 62.100 0.095 0.000 1.272 212 T CB -0.202 68.769 68.868 0.171 0.000 1.214 212 T HN -0.141 nan 8.240 nan 0.000 0.368 213 K N 1.179 121.590 120.400 0.019 0.000 2.032 213 K HA -0.027 4.293 4.320 -0.000 0.000 0.209 213 K C 2.391 178.896 176.600 -0.158 0.000 1.048 213 K CA 1.363 57.591 56.287 -0.098 0.000 0.927 213 K CB -0.938 31.547 32.500 -0.026 0.000 0.712 213 K HN 0.254 nan 8.250 nan 0.000 0.441 214 V N 1.403 121.225 119.914 -0.154 0.000 2.255 214 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 214 V C -0.925 175.005 176.094 -0.273 0.000 1.051 214 V CA 1.976 64.120 62.300 -0.259 0.000 1.018 214 V CB -1.275 30.427 31.823 -0.202 0.000 0.641 214 V HN 0.211 nan 8.190 nan 0.000 0.445 215 P HA -0.143 nan 4.420 nan 0.000 0.216 215 P C 1.647 178.954 177.300 0.012 0.000 1.150 215 P CA 1.917 65.041 63.100 0.040 0.000 0.837 215 P CB -0.166 31.523 31.700 -0.017 0.000 0.786 216 A N -0.171 122.612 122.820 -0.061 0.000 1.972 216 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 216 A C 2.263 179.798 177.584 -0.081 0.000 1.169 216 A CA 2.028 54.013 52.037 -0.086 0.000 0.635 216 A CB -1.501 17.350 19.000 -0.248 0.000 0.810 216 A HN 0.206 nan 8.150 nan 0.000 0.446 217 A N -1.339 121.393 122.820 -0.146 0.000 1.872 217 A HA 0.009 4.328 4.320 -0.000 0.000 0.214 217 A C 2.029 179.602 177.584 -0.019 0.000 1.187 217 A CA 1.380 53.336 52.037 -0.137 0.000 0.614 217 A CB -0.786 18.065 19.000 -0.248 0.000 0.826 217 A HN 0.507 nan 8.150 nan 0.000 0.442 218 Y N 0.159 120.478 120.300 0.032 0.000 2.256 218 Y HA -0.147 4.402 4.550 -0.000 0.000 0.288 218 Y C 2.860 178.866 175.900 0.177 0.000 1.155 218 Y CA 0.534 58.710 58.100 0.128 0.000 1.203 218 Y CB -0.821 37.663 38.460 0.039 0.000 0.980 218 Y HN 0.340 nan 8.280 nan 0.000 0.530 219 A N -0.375 122.582 122.820 0.228 0.000 1.929 219 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 219 A C 2.437 180.061 177.584 0.066 0.000 1.176 219 A CA 1.259 53.376 52.037 0.133 0.000 0.628 219 A CB -1.045 18.007 19.000 0.086 0.000 0.816 219 A HN 0.336 nan 8.150 nan 0.000 0.444 220 A N -0.557 122.291 122.820 0.047 0.000 2.070 220 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 220 A C 1.932 179.514 177.584 -0.003 0.000 1.159 220 A CA 1.471 53.516 52.037 0.013 0.000 0.656 220 A CB -0.434 18.567 19.000 0.001 0.000 0.800 220 A HN 0.660 nan 8.150 nan 0.000 0.453 221 Q N -1.818 117.993 119.800 0.018 0.000 2.403 221 Q HA 0.262 4.602 4.340 -0.000 0.000 0.203 221 Q C 1.147 176.982 176.000 -0.275 0.000 0.932 221 Q CA 0.382 56.147 55.803 -0.064 0.000 0.945 221 Q CB 0.188 28.974 28.738 0.080 0.000 1.045 221 Q HN 0.849 nan 8.270 nan 0.000 0.511 222 G N -0.143 108.545 108.800 -0.185 0.000 2.176 222 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.232 222 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.232 222 G C -0.326 174.433 174.900 -0.234 0.000 0.986 222 G CA -0.387 44.578 45.100 -0.226 0.000 0.643 222 G HN 0.241 nan 8.290 nan 0.000 0.522 223 Y N 0.395 120.714 120.300 0.031 0.000 2.301 223 Y HA 0.653 5.202 4.550 -0.000 0.000 0.328 223 Y C 0.772 176.689 175.900 0.028 0.000 1.242 223 Y CA -0.519 57.590 58.100 0.015 0.000 1.323 223 Y CB 0.764 39.219 38.460 -0.009 0.000 1.266 223 Y HN -0.069 nan 8.280 nan 0.000 0.527 224 K N 1.348 121.875 120.400 0.213 0.000 2.240 224 K HA 0.556 4.876 4.320 -0.000 0.000 0.271 224 K C -1.320 175.404 176.600 0.207 0.000 1.018 224 K CA -0.401 55.994 56.287 0.180 0.000 0.874 224 K CB 1.126 33.706 32.500 0.134 0.000 1.098 224 K HN 0.369 nan 8.250 nan 0.000 0.458 225 V N 3.771 123.767 119.914 0.137 0.000 2.628 225 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 225 V C -1.038 174.904 176.094 -0.254 0.000 1.045 225 V CA -1.128 61.152 62.300 -0.034 0.000 0.905 225 V CB 1.691 33.484 31.823 -0.050 0.000 0.997 225 V HN 0.521 nan 8.190 nan 0.000 0.436 226 L N 5.440 126.362 121.223 -0.502 0.000 2.349 226 L HA 0.756 5.096 4.340 -0.000 0.000 0.278 226 L C -0.788 175.751 176.870 -0.553 0.000 0.996 226 L CA -0.110 54.255 54.840 -0.792 0.000 0.825 226 L CB 1.829 43.083 42.059 -1.341 0.000 1.243 226 L HN 0.448 nan 8.230 nan 0.000 0.412 227 V N 6.465 126.052 119.914 -0.545 0.000 2.384 227 V HA 0.484 4.604 4.120 -0.000 0.000 0.287 227 V C -0.003 175.891 176.094 -0.334 0.000 1.020 227 V CA -0.525 61.527 62.300 -0.414 0.000 0.850 227 V CB 1.513 33.079 31.823 -0.430 0.000 0.987 227 V HN 0.638 nan 8.190 nan 0.000 0.436 228 L N 4.425 125.400 121.223 -0.413 0.000 2.322 228 L HA 0.636 4.976 4.340 -0.000 0.000 0.279 228 L C -0.273 176.204 176.870 -0.655 0.000 1.036 228 L CA -0.314 54.129 54.840 -0.661 0.000 0.807 228 L CB 1.828 43.283 42.059 -1.007 0.000 1.226 228 L HN 0.704 nan 8.230 nan 0.000 0.433 229 N N 1.400 119.712 118.700 -0.646 0.000 2.331 229 N HA 0.395 5.135 4.740 -0.000 0.000 0.280 229 N C -2.382 173.051 175.510 -0.130 0.000 1.155 229 N CA -1.115 51.792 53.050 -0.239 0.000 0.822 229 N CB 2.836 41.401 38.487 0.130 0.000 1.619 229 N HN 0.089 nan 8.380 nan 0.000 0.476 230 P HA -0.014 nan 4.420 nan 0.000 0.221 230 P C -0.412 176.923 177.300 0.058 0.000 1.150 230 P CA 0.723 63.939 63.100 0.192 0.000 0.800 230 P CB 0.266 32.054 31.700 0.148 0.000 0.787 231 S N -1.001 114.712 115.700 0.022 0.000 2.462 231 S HA 0.217 4.687 4.470 -0.000 0.000 0.294 231 S C 1.194 175.760 174.600 -0.058 0.000 1.144 231 S CA -0.689 57.495 58.200 -0.026 0.000 1.088 231 S CB 0.651 63.825 63.200 -0.044 0.000 1.009 231 S HN -0.261 nan 8.310 nan 0.000 0.484 232 V N 5.471 125.352 119.914 -0.056 0.000 2.295 232 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 232 V C 2.825 178.858 176.094 -0.102 0.000 1.049 232 V CA 2.407 64.671 62.300 -0.061 0.000 1.024 232 V CB -1.413 30.382 31.823 -0.047 0.000 0.648 232 V HN 0.996 nan 8.190 nan 0.000 0.447 233 A N 0.085 122.840 122.820 -0.108 0.000 1.892 233 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 233 A C 2.439 179.870 177.584 -0.255 0.000 1.188 233 A CA 2.575 54.526 52.037 -0.142 0.000 0.631 233 A CB -0.976 17.958 19.000 -0.110 0.000 0.822 233 A HN 0.608 nan 8.150 nan 0.000 0.447 234 A N -1.321 121.311 122.820 -0.314 0.000 1.883 234 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 234 A C 2.316 179.309 177.584 -0.986 0.000 1.186 234 A CA 2.416 54.058 52.037 -0.657 0.000 0.624 234 A CB -1.439 17.291 19.000 -0.451 0.000 0.822 234 A HN 0.447 nan 8.150 nan 0.000 0.444 235 T N 0.544 114.835 114.554 -0.437 0.000 2.699 235 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 235 T C 1.788 176.338 174.700 -0.250 0.000 1.036 235 T CA 1.655 63.645 62.100 -0.184 0.000 1.147 235 T CB -0.423 68.439 68.868 -0.010 0.000 0.862 235 T HN 0.385 nan 8.240 nan 0.000 0.446 236 L N 0.390 121.473 121.223 -0.233 0.000 2.056 236 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 236 L C 3.073 179.804 176.870 -0.231 0.000 1.078 236 L CA 1.303 56.040 54.840 -0.170 0.000 0.749 236 L CB -1.111 40.877 42.059 -0.118 0.000 0.901 236 L HN 0.349 nan 8.230 nan 0.000 0.433 237 G N 0.288 108.872 108.800 -0.360 0.000 2.469 237 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.219 237 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.219 237 G C 1.299 176.049 174.900 -0.250 0.000 1.150 237 G CA 0.815 45.714 45.100 -0.334 0.000 0.763 237 G HN 0.200 nan 8.290 nan 0.000 0.561 238 F N 1.523 121.322 119.950 -0.252 0.000 2.146 238 F HA 0.107 4.634 4.527 -0.000 0.000 0.298 238 F C 2.879 178.444 175.800 -0.393 0.000 1.096 238 F CA 0.310 58.066 58.000 -0.407 0.000 1.275 238 F CB -1.164 37.294 39.000 -0.904 0.000 1.008 238 F HN 0.169 nan 8.300 nan 0.000 0.480 239 G N -0.233 108.418 108.800 -0.248 0.000 2.418 239 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.217 239 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.217 239 G C 1.925 176.830 174.900 0.008 0.000 1.158 239 G CA 1.023 46.075 45.100 -0.081 0.000 0.771 239 G HN 0.472 nan 8.290 nan 0.000 0.545 240 A N 0.156 122.974 122.820 -0.003 0.000 1.858 240 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 240 A C 2.215 179.822 177.584 0.038 0.000 1.190 240 A CA 1.758 53.803 52.037 0.013 0.000 0.617 240 A CB -0.831 18.169 19.000 -0.000 0.000 0.827 240 A HN 0.494 nan 8.150 nan 0.000 0.443 241 Y N 0.177 120.471 120.300 -0.011 0.000 2.114 241 Y HA -0.286 4.265 4.550 0.000 0.000 0.282 241 Y C 2.335 178.264 175.900 0.049 0.000 1.165 241 Y CA 2.336 60.448 58.100 0.020 0.000 1.148 241 Y CB -0.266 38.231 38.460 0.061 0.000 0.972 241 Y HN 0.223 nan 8.280 nan 0.000 0.504 242 M N 0.119 119.758 119.600 0.066 0.000 2.065 242 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 242 M C 2.484 178.772 176.300 -0.019 0.000 1.069 242 M CA 2.139 57.489 55.300 0.083 0.000 1.110 242 M CB -1.796 30.952 32.600 0.247 0.000 1.328 242 M HN 0.513 nan 8.290 nan 0.000 0.405 243 S N -0.537 115.158 115.700 -0.008 0.000 2.423 243 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 243 S C 1.967 176.516 174.600 -0.085 0.000 1.014 243 S CA 1.081 59.270 58.200 -0.019 0.000 0.965 243 S CB -0.241 62.962 63.200 0.006 0.000 0.785 243 S HN 0.268 nan 8.310 nan 0.000 0.495 244 K N 1.473 121.785 120.400 -0.147 0.000 2.243 244 K HA 0.390 4.710 4.320 -0.000 0.000 0.201 244 K C 1.823 178.251 176.600 -0.287 0.000 1.051 244 K CA 0.898 57.080 56.287 -0.176 0.000 0.970 244 K CB -0.337 32.077 32.500 -0.144 0.000 0.755 244 K HN 0.446 nan 8.250 nan 0.000 0.465 245 A N -1.297 121.224 122.820 -0.500 0.000 2.127 245 A HA 0.122 4.442 4.320 -0.000 0.000 0.204 245 A C 0.646 177.754 177.584 -0.793 0.000 1.243 245 A CA 0.210 51.809 52.037 -0.730 0.000 0.887 245 A CB 0.038 18.310 19.000 -1.214 0.000 0.933 245 A HN 0.278 nan 8.150 nan 0.000 0.479 246 H N -0.689 118.273 119.070 -0.181 0.000 2.649 246 H HA 0.276 4.832 4.556 0.000 0.000 0.258 246 H C 1.097 176.399 175.328 -0.044 0.000 1.165 246 H CA -0.059 55.940 56.048 -0.082 0.000 1.006 246 H CB -0.091 29.645 29.762 -0.044 0.000 1.743 246 H HN 0.501 nan 8.280 nan 0.000 0.609 247 G N 1.661 110.461 108.800 -0.000 0.000 2.412 247 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.297 247 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.297 247 G C -0.182 174.745 174.900 0.045 0.000 0.965 247 G CA 0.660 45.767 45.100 0.013 0.000 1.134 247 G HN 0.253 nan 8.290 nan 0.000 0.511 248 V N 0.181 120.132 119.914 0.062 0.000 2.532 248 V HA 0.269 4.389 4.120 -0.000 0.000 0.294 248 V C -0.813 175.334 176.094 0.088 0.000 1.036 248 V CA -0.951 61.398 62.300 0.081 0.000 0.876 248 V CB 2.025 33.915 31.823 0.111 0.000 1.012 248 V HN 0.295 nan 8.190 nan 0.000 0.432 249 D N 7.414 127.859 120.400 0.074 0.000 2.441 249 D HA 0.350 4.989 4.640 -0.000 0.000 0.221 249 D C -2.199 174.165 176.300 0.106 0.000 1.156 249 D CA -1.027 53.020 54.000 0.079 0.000 0.896 249 D CB 1.356 42.188 40.800 0.054 0.000 1.028 249 D HN 0.328 nan 8.370 nan 0.000 0.509 250 P HA 0.070 nan 4.420 nan 0.000 0.274 250 P C -0.388 177.016 177.300 0.175 0.000 1.246 250 P CA -0.606 62.611 63.100 0.195 0.000 0.795 250 P CB 0.987 32.901 31.700 0.357 0.000 1.006 251 N N 1.313 120.106 118.700 0.155 0.000 2.520 251 N HA 0.240 4.980 4.740 -0.000 0.000 0.273 251 N C -0.016 175.595 175.510 0.169 0.000 1.155 251 N CA 0.119 53.249 53.050 0.134 0.000 0.967 251 N CB 0.528 39.088 38.487 0.121 0.000 1.092 251 N HN 0.376 nan 8.380 nan 0.000 0.457 252 I N 1.908 122.561 120.570 0.139 0.000 2.466 252 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 252 I C -0.086 176.092 176.117 0.102 0.000 1.026 252 I CA -0.656 60.730 61.300 0.144 0.000 1.078 252 I CB 1.676 39.741 38.000 0.108 0.000 1.249 252 I HN 0.179 nan 8.210 nan 0.000 0.429 253 R N 4.001 124.560 120.500 0.099 0.000 2.476 253 R HA 0.678 5.018 4.340 -0.000 0.000 0.305 253 R C -0.691 175.644 176.300 0.058 0.000 0.965 253 R CA -0.668 55.479 56.100 0.077 0.000 0.867 253 R CB 2.330 32.683 30.300 0.088 0.000 1.176 253 R HN 0.769 nan 8.270 nan 0.000 0.447 254 T N -2.292 112.288 114.554 0.044 0.000 2.838 254 T HA 0.368 4.718 4.350 -0.000 0.000 0.292 254 T C 1.083 175.798 174.700 0.025 0.000 1.113 254 T CA -0.467 61.649 62.100 0.027 0.000 1.008 254 T CB 1.695 70.569 68.868 0.009 0.000 1.259 254 T HN 0.461 nan 8.240 nan 0.000 0.520 255 G N -0.093 108.712 108.800 0.009 0.000 2.448 255 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.219 255 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.219 255 G C 1.241 176.148 174.900 0.013 0.000 1.127 255 G CA 0.936 46.039 45.100 0.005 0.000 0.766 255 G HN 0.611 nan 8.290 nan 0.000 0.552 256 V N 0.642 120.562 119.914 0.009 0.000 2.323 256 V HA 0.120 4.240 4.120 -0.000 0.000 0.244 256 V C 1.340 177.448 176.094 0.023 0.000 1.041 256 V CA 1.959 64.268 62.300 0.014 0.000 1.025 256 V CB -0.471 31.356 31.823 0.007 0.000 0.656 256 V HN 0.720 nan 8.190 nan 0.000 0.451 257 R N -0.608 119.907 120.500 0.025 0.000 2.752 257 R HA 0.486 4.826 4.340 -0.000 0.000 0.277 257 R C -1.387 174.936 176.300 0.038 0.000 1.024 257 R CA -0.245 55.874 56.100 0.031 0.000 0.866 257 R CB 1.524 31.840 30.300 0.027 0.000 1.278 257 R HN 0.119 nan 8.270 nan 0.000 0.473 258 T N -0.646 113.934 114.554 0.043 0.000 2.876 258 T HA 0.678 5.028 4.350 -0.000 0.000 0.289 258 T C -0.617 174.114 174.700 0.051 0.000 1.014 258 T CA -0.798 61.334 62.100 0.053 0.000 0.986 258 T CB 1.351 70.255 68.868 0.061 0.000 1.021 258 T HN 0.345 nan 8.240 nan 0.000 0.458 259 I N 2.316 122.921 120.570 0.058 0.000 2.362 259 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 259 I C 0.272 176.428 176.117 0.065 0.000 0.994 259 I CA -0.255 61.078 61.300 0.055 0.000 1.158 259 I CB 2.043 40.075 38.000 0.053 0.000 1.315 259 I HN 0.759 nan 8.210 nan 0.000 0.451 260 T N 3.642 118.231 114.554 0.057 0.000 2.797 260 T HA 0.451 4.801 4.350 -0.000 0.000 0.279 260 T C 0.763 175.495 174.700 0.053 0.000 0.991 260 T CA -0.462 61.674 62.100 0.060 0.000 0.979 260 T CB 1.282 70.181 68.868 0.052 0.000 0.943 260 T HN 0.766 nan 8.240 nan 0.000 0.444 261 T N -1.261 113.328 114.554 0.059 0.000 3.058 261 T HA 0.403 4.753 4.350 -0.000 0.000 0.278 261 T C 1.585 176.313 174.700 0.046 0.000 0.974 261 T CA 0.457 62.587 62.100 0.051 0.000 0.893 261 T CB 0.075 68.977 68.868 0.058 0.000 1.138 261 T HN 1.033 nan 8.240 nan 0.000 0.529 262 G N 1.585 110.414 108.800 0.049 0.000 2.155 262 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.257 262 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.257 262 G C 0.374 175.302 174.900 0.046 0.000 0.983 262 G CA 0.030 45.155 45.100 0.041 0.000 0.676 262 G HN 1.270 nan 8.290 nan 0.000 0.528 263 A N 0.500 123.357 122.820 0.062 0.000 2.351 263 A HA 0.714 5.034 4.320 -0.000 0.000 0.257 263 A C -0.073 177.556 177.584 0.074 0.000 1.087 263 A CA -0.473 51.604 52.037 0.066 0.000 0.798 263 A CB 0.645 19.694 19.000 0.081 0.000 1.033 263 A HN 0.180 nan 8.150 nan 0.000 0.488 264 P HA 0.095 nan 4.420 nan 0.000 0.245 264 P C -0.308 177.046 177.300 0.090 0.000 1.212 264 P CA 0.644 63.792 63.100 0.080 0.000 0.774 264 P CB 0.062 31.800 31.700 0.064 0.000 0.999 265 I N -0.082 120.526 120.570 0.064 0.000 2.465 265 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 265 I C -0.008 176.083 176.117 -0.043 0.000 1.014 265 I CA -0.493 60.794 61.300 -0.021 0.000 1.093 265 I CB 1.832 39.822 38.000 -0.016 0.000 1.267 265 I HN -0.297 nan 8.210 nan 0.000 0.431 266 T N 5.999 120.435 114.554 -0.197 0.000 2.879 266 T HA 0.532 4.882 4.350 -0.000 0.000 0.290 266 T C -1.014 173.463 174.700 -0.372 0.000 0.993 266 T CA -0.418 61.593 62.100 -0.150 0.000 0.975 266 T CB 1.087 69.950 68.868 -0.009 0.000 0.981 266 T HN 0.150 nan 8.240 nan 0.000 0.439 267 Y N 1.596 121.892 120.300 -0.007 0.000 2.331 267 Y HA 0.644 5.194 4.550 -0.000 0.000 0.338 267 Y C 0.651 176.539 175.900 -0.019 0.000 0.992 267 Y CA -0.433 57.663 58.100 -0.006 0.000 1.121 267 Y CB 1.907 40.424 38.460 0.096 0.000 1.184 267 Y HN 0.601 nan 8.280 nan 0.000 0.469 268 S N 1.501 117.227 115.700 0.044 0.000 2.588 268 S HA 0.630 5.100 4.470 -0.000 0.000 0.275 268 S C -0.582 173.977 174.600 -0.068 0.000 1.130 268 S CA -0.736 57.470 58.200 0.009 0.000 0.855 268 S CB 0.963 64.167 63.200 0.006 0.000 1.116 268 S HN 0.682 nan 8.310 nan 0.000 0.472 269 T N 1.606 116.138 114.554 -0.037 0.000 2.882 269 T HA 0.395 4.744 4.350 -0.000 0.000 0.287 269 T C 0.736 175.391 174.700 -0.075 0.000 1.014 269 T CA -0.211 61.842 62.100 -0.078 0.000 1.049 269 T CB 0.211 69.073 68.868 -0.009 0.000 1.001 269 T HN 0.613 nan 8.240 nan 0.000 0.525 270 Y N 1.347 121.646 120.300 -0.003 0.000 2.224 270 Y HA 0.073 4.623 4.550 0.000 0.000 0.289 270 Y C 2.791 178.714 175.900 0.039 0.000 1.146 270 Y CA 1.758 59.859 58.100 0.001 0.000 1.182 270 Y CB -1.051 37.378 38.460 -0.052 0.000 0.983 270 Y HN 0.895 nan 8.280 nan 0.000 0.524 271 G N -0.469 108.422 108.800 0.152 0.000 2.418 271 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 271 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 271 G C 1.705 176.663 174.900 0.095 0.000 1.158 271 G CA 1.216 46.368 45.100 0.086 0.000 0.771 271 G HN 0.231 nan 8.290 nan 0.000 0.545 272 K N 0.419 120.873 120.400 0.090 0.000 2.097 272 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 272 K C 2.005 178.676 176.600 0.117 0.000 1.050 272 K CA 0.794 57.136 56.287 0.092 0.000 0.938 272 K CB -0.766 31.779 32.500 0.074 0.000 0.718 272 K HN 0.232 nan 8.250 nan 0.000 0.442 273 F N 0.923 120.859 119.950 -0.024 0.000 2.126 273 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 273 F C 1.521 177.284 175.800 -0.062 0.000 1.096 273 F CA 1.597 59.578 58.000 -0.031 0.000 1.255 273 F CB -0.209 38.769 39.000 -0.035 0.000 0.997 273 F HN 0.006 nan 8.300 nan 0.000 0.479 274 L N -0.199 120.927 121.223 -0.162 0.000 2.072 274 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 274 L C 2.839 179.543 176.870 -0.277 0.000 1.079 274 L CA 1.021 55.565 54.840 -0.493 0.000 0.752 274 L CB -1.269 40.199 42.059 -0.984 0.000 0.906 274 L HN 0.223 nan 8.230 nan 0.000 0.436 275 A N -0.168 122.659 122.820 0.012 0.000 1.948 275 A HA -0.245 4.074 4.320 -0.000 0.000 0.220 275 A C 1.738 179.360 177.584 0.063 0.000 1.177 275 A CA 2.028 54.186 52.037 0.202 0.000 0.636 275 A CB -0.507 18.604 19.000 0.185 0.000 0.815 275 A HN 0.377 nan 8.150 nan 0.000 0.449 276 D N -1.398 118.977 120.400 -0.042 0.000 2.363 276 D HA 0.234 4.874 4.640 -0.000 0.000 0.226 276 D C 1.424 177.639 176.300 -0.141 0.000 1.020 276 D CA 1.121 55.079 54.000 -0.069 0.000 0.892 276 D CB -0.032 40.733 40.800 -0.058 0.000 0.900 276 D HN 0.645 nan 8.370 nan 0.000 0.531 277 G N -0.269 108.419 108.800 -0.188 0.000 2.176 277 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.253 277 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.253 277 G C 0.888 175.585 174.900 -0.338 0.000 0.979 277 G CA 0.219 45.204 45.100 -0.190 0.000 0.641 277 G HN 0.860 nan 8.290 nan 0.000 0.530 278 G N -1.507 106.885 108.800 -0.680 0.000 2.513 278 G HA2 0.050 4.010 3.960 -0.000 0.000 0.227 278 G HA3 0.050 4.010 3.960 -0.000 0.000 0.227 278 G C 0.450 174.933 174.900 -0.695 0.000 1.176 278 G CA 0.230 44.684 45.100 -1.077 0.000 0.967 278 G HN 1.542 nan 8.290 nan 0.000 0.587 279 C N 1.531 120.742 119.300 -0.148 0.000 2.605 279 C HA 0.668 5.128 4.460 -0.000 0.000 0.404 279 C C 1.073 176.090 174.990 0.045 0.000 1.284 279 C CA 0.457 59.556 59.018 0.135 0.000 2.199 279 C CB 0.340 28.206 27.740 0.212 0.000 2.647 279 C HN 1.220 nan 8.230 nan 0.000 0.604 280 S N 1.448 117.196 115.700 0.081 0.000 2.478 280 S HA 0.617 5.087 4.470 -0.000 0.000 0.312 280 S C -0.012 174.587 174.600 -0.001 0.000 1.094 280 S CA -0.441 57.768 58.200 0.015 0.000 1.081 280 S CB 1.251 64.450 63.200 -0.002 0.000 1.007 280 S HN 1.193 nan 8.310 nan 0.000 0.475 281 G N 1.016 109.810 108.800 -0.009 0.000 2.224 281 G HA2 0.385 4.345 3.960 -0.000 0.000 0.239 281 G HA3 0.385 4.345 3.960 -0.000 0.000 0.239 281 G C 1.232 176.109 174.900 -0.039 0.000 1.240 281 G CA -0.014 45.077 45.100 -0.014 0.000 0.896 281 G HN 2.112 nan 8.290 nan 0.000 0.496 282 G N 0.837 109.617 108.800 -0.034 0.000 2.187 282 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.261 282 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.261 282 G C 1.238 176.061 174.900 -0.128 0.000 1.000 282 G CA 1.281 46.348 45.100 -0.055 0.000 0.718 282 G HN 1.692 nan 8.290 nan 0.000 0.519 283 A N -1.314 121.385 122.820 -0.201 0.000 1.878 283 A HA 0.576 4.895 4.320 -0.000 0.000 0.213 283 A C 0.735 177.854 177.584 -0.774 0.000 1.192 283 A CA 1.342 53.066 52.037 -0.522 0.000 0.619 283 A CB 0.202 18.844 19.000 -0.596 0.000 0.837 283 A HN 0.757 nan 8.150 nan 0.000 0.446 284 Y N -0.883 119.431 120.300 0.023 0.000 2.477 284 Y HA 0.412 4.961 4.550 -0.000 0.000 0.347 284 Y C 0.259 176.155 175.900 -0.006 0.000 0.981 284 Y CA -1.344 56.757 58.100 0.003 0.000 1.033 284 Y CB 1.461 39.910 38.460 -0.017 0.000 1.245 284 Y HN 0.113 nan 8.280 nan 0.000 0.455 285 D N 0.882 121.368 120.400 0.143 0.000 2.197 285 D HA 0.070 4.710 4.640 -0.000 0.000 0.212 285 D C 0.328 176.575 176.300 -0.088 0.000 0.963 285 D CA 1.429 55.456 54.000 0.045 0.000 0.864 285 D CB 0.643 41.514 40.800 0.119 0.000 1.009 285 D HN 0.200 nan 8.370 nan 0.000 0.479 286 I N 1.017 121.502 120.570 -0.142 0.000 2.562 286 I HA 0.396 4.566 4.170 -0.000 0.000 0.301 286 I C -0.006 175.986 176.117 -0.209 0.000 1.003 286 I CA -0.693 60.430 61.300 -0.296 0.000 1.127 286 I CB 2.077 39.748 38.000 -0.549 0.000 1.304 286 I HN -0.167 nan 8.210 nan 0.000 0.446 287 I N 5.218 125.649 120.570 -0.232 0.000 2.529 287 I HA 0.324 4.494 4.170 -0.000 0.000 0.284 287 I C -0.664 175.315 176.117 -0.229 0.000 1.088 287 I CA -0.267 60.891 61.300 -0.238 0.000 1.062 287 I CB 1.729 39.625 38.000 -0.172 0.000 1.218 287 I HN 0.352 nan 8.210 nan 0.000 0.442 288 M N 5.181 124.637 119.600 -0.241 0.000 2.180 288 M HA 0.383 4.863 4.480 -0.000 0.000 0.350 288 M C -0.788 175.412 176.300 -0.166 0.000 1.125 288 M CA -0.411 54.783 55.300 -0.177 0.000 1.031 288 M CB 1.577 34.089 32.600 -0.147 0.000 1.623 288 M HN 0.507 nan 8.290 nan 0.000 0.451 289 C N 2.667 121.923 119.300 -0.073 0.000 2.146 289 C HA 0.277 4.737 4.460 -0.000 0.000 0.338 289 C C 0.311 175.365 174.990 0.107 0.000 1.074 289 C CA -0.940 58.110 59.018 0.053 0.000 1.527 289 C CB -1.211 26.608 27.740 0.132 0.000 1.915 289 C HN 0.720 nan 8.230 nan 0.000 0.453 290 D N 1.983 122.412 120.400 0.049 0.000 2.362 290 D HA 0.100 4.740 4.640 -0.000 0.000 0.242 290 D C 0.805 177.227 176.300 0.204 0.000 1.132 290 D CA 0.852 54.900 54.000 0.080 0.000 0.907 290 D CB 0.681 41.486 40.800 0.009 0.000 1.195 290 D HN 0.569 nan 8.370 nan 0.000 0.429 291 E N 1.174 121.501 120.200 0.211 0.000 2.539 291 E HA -0.254 4.096 4.350 -0.000 0.000 0.253 291 E C 1.357 178.094 176.600 0.228 0.000 1.145 291 E CA 0.808 57.385 56.400 0.295 0.000 0.738 291 E CB -2.560 27.278 29.700 0.230 0.000 1.308 291 E HN 0.609 nan 8.360 nan 0.000 0.409 292 C N -0.262 119.169 119.300 0.219 0.000 2.434 292 C HA -0.057 4.403 4.460 -0.000 0.000 0.298 292 C C 2.013 177.063 174.990 0.100 0.000 1.495 292 C CA 0.732 59.830 59.018 0.132 0.000 1.756 292 C CB -1.360 26.459 27.740 0.133 0.000 1.647 292 C HN 0.562 nan 8.230 nan 0.000 0.579 293 H N -0.501 118.584 119.070 0.025 0.000 2.551 293 H HA 0.240 4.796 4.556 -0.000 0.000 0.271 293 H C 0.449 175.774 175.328 -0.006 0.000 0.984 293 H CA 0.282 56.336 56.048 0.010 0.000 1.164 293 H CB -0.657 29.095 29.762 -0.017 0.000 1.437 293 H HN 0.415 nan 8.280 nan 0.000 0.550 294 S N 1.961 117.259 115.700 -0.671 0.000 2.549 294 S HA 0.095 4.565 4.470 -0.000 0.000 0.286 294 S C 0.874 175.248 174.600 -0.377 0.000 1.314 294 S CA 0.502 58.371 58.200 -0.552 0.000 1.062 294 S CB 0.802 63.792 63.200 -0.350 0.000 0.865 294 S HN 0.652 nan 8.310 nan 0.000 0.498 295 T N -0.959 113.388 114.554 -0.345 0.000 3.313 295 T HA 0.198 4.548 4.350 -0.000 0.000 0.263 295 T C -0.343 174.114 174.700 -0.404 0.000 0.983 295 T CA -0.898 60.937 62.100 -0.441 0.000 0.963 295 T CB -0.520 68.157 68.868 -0.318 0.000 1.141 295 T HN 0.678 nan 8.240 nan 0.000 0.526 296 D N 0.569 120.759 120.400 -0.349 0.000 2.193 296 D HA 0.187 4.826 4.640 -0.000 0.000 0.249 296 D C 1.231 177.321 176.300 -0.350 0.000 1.034 296 D CA -0.438 53.391 54.000 -0.285 0.000 0.902 296 D CB 2.031 42.709 40.800 -0.204 0.000 1.182 296 D HN 0.209 nan 8.370 nan 0.000 0.436 297 S N 2.049 117.562 115.700 -0.312 0.000 2.387 297 S HA -0.254 4.216 4.470 -0.000 0.000 0.230 297 S C 1.678 176.104 174.600 -0.290 0.000 1.035 297 S CA 1.722 59.732 58.200 -0.316 0.000 1.014 297 S CB -1.001 62.042 63.200 -0.261 0.000 0.836 297 S HN 0.651 nan 8.310 nan 0.000 0.466 298 T N 1.758 116.177 114.554 -0.225 0.000 2.821 298 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 298 T C 1.970 176.502 174.700 -0.280 0.000 1.046 298 T CA 1.761 63.759 62.100 -0.171 0.000 1.139 298 T CB -0.818 67.999 68.868 -0.085 0.000 0.871 298 T HN 0.573 nan 8.240 nan 0.000 0.454 299 T N 1.999 116.312 114.554 -0.401 0.000 2.770 299 T HA 0.107 4.456 4.350 -0.000 0.000 0.263 299 T C 2.011 176.298 174.700 -0.690 0.000 1.039 299 T CA 0.733 62.369 62.100 -0.773 0.000 1.142 299 T CB -0.359 68.156 68.868 -0.588 0.000 0.868 299 T HN 0.278 nan 8.240 nan 0.000 0.435 300 I N 0.721 120.947 120.570 -0.573 0.000 2.127 300 I HA -0.161 4.009 4.170 -0.000 0.000 0.241 300 I C 2.306 178.102 176.117 -0.534 0.000 1.075 300 I CA 0.950 61.821 61.300 -0.715 0.000 1.334 300 I CB -0.334 37.072 38.000 -0.990 0.000 1.040 300 I HN 0.150 nan 8.210 nan 0.000 0.405 301 L N 1.029 122.004 121.223 -0.414 0.000 2.046 301 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 301 L C 2.365 179.129 176.870 -0.177 0.000 1.077 301 L CA 2.263 56.932 54.840 -0.285 0.000 0.747 301 L CB -1.286 40.620 42.059 -0.255 0.000 0.896 301 L HN 0.228 nan 8.230 nan 0.000 0.432 302 G N -0.376 108.317 108.800 -0.179 0.000 2.440 302 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 302 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 302 G C 1.656 176.590 174.900 0.057 0.000 1.154 302 G CA 1.234 46.354 45.100 0.034 0.000 0.767 302 G HN 0.473 nan 8.290 nan 0.000 0.552 303 I N 1.191 121.697 120.570 -0.107 0.000 2.252 303 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 303 I C 3.091 179.290 176.117 0.138 0.000 1.102 303 I CA 0.937 62.258 61.300 0.035 0.000 1.385 303 I CB -0.461 37.591 38.000 0.086 0.000 1.064 303 I HN 0.257 nan 8.210 nan 0.000 0.414 304 G N 0.355 109.244 108.800 0.148 0.000 2.440 304 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 304 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 304 G C 1.636 176.596 174.900 0.100 0.000 1.154 304 G CA 1.486 46.674 45.100 0.148 0.000 0.767 304 G HN 0.294 nan 8.290 nan 0.000 0.552 305 T N 0.895 115.505 114.554 0.094 0.000 2.684 305 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 305 T C 2.521 177.340 174.700 0.199 0.000 1.036 305 T CA 1.341 63.518 62.100 0.128 0.000 1.148 305 T CB -0.361 68.602 68.868 0.159 0.000 0.863 305 T HN 0.068 nan 8.240 nan 0.000 0.436 306 V N 1.543 121.603 119.914 0.243 0.000 2.295 306 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 306 V C 2.524 178.701 176.094 0.138 0.000 1.049 306 V CA 1.506 63.922 62.300 0.193 0.000 1.024 306 V CB -0.728 31.126 31.823 0.051 0.000 0.648 306 V HN 0.442 nan 8.190 nan 0.000 0.447 307 L N 0.069 121.360 121.223 0.114 0.000 2.127 307 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 307 L C 2.234 179.141 176.870 0.063 0.000 1.089 307 L CA 2.039 56.941 54.840 0.103 0.000 0.757 307 L CB -0.496 41.615 42.059 0.087 0.000 0.899 307 L HN 0.459 nan 8.230 nan 0.000 0.434 308 D N -0.961 119.473 120.400 0.057 0.000 2.216 308 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 308 D C 2.115 178.413 176.300 -0.003 0.000 0.960 308 D CA 0.847 54.858 54.000 0.018 0.000 0.861 308 D CB 0.261 41.076 40.800 0.026 0.000 0.985 308 D HN 0.281 nan 8.370 nan 0.000 0.493 309 Q N -0.206 119.616 119.800 0.036 0.000 2.391 309 Q HA 0.290 4.630 4.340 -0.000 0.000 0.211 309 Q C 2.109 178.133 176.000 0.041 0.000 0.908 309 Q CA 0.457 56.279 55.803 0.031 0.000 0.920 309 Q CB 0.321 29.092 28.738 0.055 0.000 1.056 309 Q HN 0.221 nan 8.270 nan 0.000 0.523 310 A N 2.325 125.193 122.820 0.079 0.000 1.881 310 A HA -0.350 3.970 4.320 -0.000 0.000 0.219 310 A C 1.998 179.626 177.584 0.073 0.000 1.215 310 A CA 2.141 54.258 52.037 0.132 0.000 0.648 310 A CB -0.666 18.490 19.000 0.261 0.000 0.832 310 A HN 0.454 nan 8.150 nan 0.000 0.455 311 E N -1.465 118.657 120.200 -0.131 0.000 2.051 311 E HA -0.151 4.198 4.350 -0.000 0.000 0.192 311 E C 2.063 178.609 176.600 -0.090 0.000 0.991 311 E CA 1.611 57.882 56.400 -0.215 0.000 0.799 311 E CB -0.180 29.154 29.700 -0.609 0.000 0.748 311 E HN 0.581 nan 8.360 nan 0.000 0.449 312 T N 0.295 114.797 114.554 -0.087 0.000 2.833 312 T HA -0.110 4.240 4.350 -0.000 0.000 0.269 312 T C 1.627 176.320 174.700 -0.011 0.000 1.054 312 T CA 1.100 63.172 62.100 -0.046 0.000 1.135 312 T CB -0.179 68.665 68.868 -0.040 0.000 0.869 312 T HN 0.288 nan 8.240 nan 0.000 0.466 313 A N 0.234 123.062 122.820 0.012 0.000 2.235 313 A HA 0.464 4.784 4.320 -0.000 0.000 0.208 313 A C 2.015 179.623 177.584 0.040 0.000 1.172 313 A CA 1.018 53.077 52.037 0.037 0.000 0.786 313 A CB -0.809 18.238 19.000 0.079 0.000 0.804 313 A HN 0.719 nan 8.150 nan 0.000 0.479 314 G N -2.145 106.679 108.800 0.039 0.000 2.176 314 G HA2 0.066 4.026 3.960 -0.000 0.000 0.253 314 G HA3 0.066 4.026 3.960 -0.000 0.000 0.253 314 G C 0.461 175.405 174.900 0.074 0.000 0.979 314 G CA 0.283 45.410 45.100 0.045 0.000 0.641 314 G HN 1.623 nan 8.290 nan 0.000 0.530 315 A N -0.114 122.771 122.820 0.108 0.000 2.462 315 A HA 0.676 4.996 4.320 -0.000 0.000 0.243 315 A C 1.316 178.991 177.584 0.151 0.000 1.076 315 A CA 0.894 53.002 52.037 0.119 0.000 0.773 315 A CB 0.224 19.315 19.000 0.151 0.000 1.010 315 A HN 0.505 nan 8.150 nan 0.000 0.493 316 R N 0.413 120.929 120.500 0.027 0.000 2.206 316 R HA 0.247 4.587 4.340 -0.000 0.000 0.198 316 R C -0.438 175.728 176.300 -0.224 0.000 0.986 316 R CA 0.242 56.328 56.100 -0.023 0.000 1.029 316 R CB 0.069 30.321 30.300 -0.079 0.000 0.966 316 R HN 0.559 nan 8.270 nan 0.000 0.487 317 L N 0.103 121.147 121.223 -0.299 0.000 2.455 317 L HA 0.459 4.799 4.340 -0.000 0.000 0.264 317 L C -1.573 175.073 176.870 -0.372 0.000 0.968 317 L CA -0.854 53.714 54.840 -0.454 0.000 0.827 317 L CB 2.605 44.373 42.059 -0.484 0.000 1.317 317 L HN -0.312 nan 8.230 nan 0.000 0.407 318 V N 5.251 124.916 119.914 -0.415 0.000 2.483 318 V HA 0.581 4.701 4.120 -0.000 0.000 0.297 318 V C -0.672 175.261 176.094 -0.270 0.000 1.027 318 V CA -0.601 61.539 62.300 -0.266 0.000 0.855 318 V CB 1.981 33.715 31.823 -0.149 0.000 0.995 318 V HN 0.558 nan 8.190 nan 0.000 0.424 319 V N 6.516 126.301 119.914 -0.214 0.000 2.435 319 V HA 0.471 4.591 4.120 -0.000 0.000 0.290 319 V C -0.128 175.893 176.094 -0.122 0.000 1.030 319 V CA -0.550 61.645 62.300 -0.175 0.000 0.881 319 V CB 1.828 33.582 31.823 -0.115 0.000 0.983 319 V HN 0.652 nan 8.190 nan 0.000 0.445 320 L N 5.006 126.154 121.223 -0.126 0.000 2.314 320 L HA 0.649 4.989 4.340 -0.000 0.000 0.275 320 L C 0.531 177.464 176.870 0.105 0.000 1.068 320 L CA -0.188 54.643 54.840 -0.015 0.000 0.894 320 L CB 0.875 42.907 42.059 -0.045 0.000 1.275 320 L HN 0.739 nan 8.230 nan 0.000 0.432 321 A N 2.247 125.116 122.820 0.083 0.000 2.304 321 A HA 0.809 5.129 4.320 -0.000 0.000 0.301 321 A C 0.055 177.716 177.584 0.129 0.000 1.132 321 A CA -0.239 51.860 52.037 0.103 0.000 0.819 321 A CB 1.446 20.467 19.000 0.035 0.000 1.094 321 A HN 0.525 nan 8.150 nan 0.000 0.492 322 T N -0.596 114.025 114.554 0.111 0.000 3.033 322 T HA 0.452 4.802 4.350 -0.000 0.000 0.362 322 T C 0.232 174.891 174.700 -0.069 0.000 1.723 322 T CA 0.360 62.485 62.100 0.042 0.000 1.110 322 T CB 0.640 69.537 68.868 0.048 0.000 1.515 322 T HN 1.594 nan 8.240 nan 0.000 0.484 323 A N 1.800 124.532 122.820 -0.147 0.000 2.147 323 A HA 0.383 4.703 4.320 -0.000 0.000 0.211 323 A C 0.953 178.373 177.584 -0.272 0.000 1.160 323 A CA 0.674 52.614 52.037 -0.162 0.000 0.781 323 A CB 0.116 19.046 19.000 -0.117 0.000 0.842 323 A HN 0.769 nan 8.150 nan 0.000 0.475 324 T N 2.489 116.767 114.554 -0.460 0.000 3.331 324 T HA 0.393 4.743 4.350 -0.000 0.000 0.381 324 T C -2.935 171.536 174.700 -0.381 0.000 1.656 324 T CA -1.213 60.607 62.100 -0.466 0.000 1.453 324 T CB 0.896 69.382 68.868 -0.637 0.000 1.066 324 T HN 0.056 nan 8.240 nan 0.000 0.655 325 P HA 0.136 nan 4.420 nan 0.000 0.266 325 P C -2.535 174.647 177.300 -0.197 0.000 1.193 325 P CA -1.019 61.808 63.100 -0.455 0.000 0.770 325 P CB -0.253 31.017 31.700 -0.716 0.000 0.836 326 P HA 0.072 nan 4.420 nan 0.000 0.268 326 P C 0.930 178.203 177.300 -0.044 0.000 1.205 326 P CA 1.224 64.308 63.100 -0.028 0.000 0.771 326 P CB 0.186 31.887 31.700 0.002 0.000 0.858 327 G N 1.182 109.968 108.800 -0.022 0.000 2.176 327 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 327 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 327 G C 0.493 175.368 174.900 -0.040 0.000 0.979 327 G CA -0.011 45.073 45.100 -0.027 0.000 0.641 327 G HN 0.569 nan 8.290 nan 0.000 0.530 328 S N -0.626 115.040 115.700 -0.055 0.000 2.576 328 S HA 0.525 4.995 4.470 -0.000 0.000 0.272 328 S C 0.633 175.201 174.600 -0.054 0.000 1.352 328 S CA 0.405 58.565 58.200 -0.067 0.000 1.021 328 S CB 1.696 64.841 63.200 -0.092 0.000 0.887 328 S HN 1.664 nan 8.310 nan 0.000 0.542 329 V N -0.528 119.351 119.914 -0.059 0.000 3.078 329 V HA 0.639 4.759 4.120 -0.000 0.000 0.311 329 V C -0.108 175.944 176.094 -0.069 0.000 1.138 329 V CA -1.039 61.227 62.300 -0.058 0.000 1.007 329 V CB 1.414 33.206 31.823 -0.052 0.000 1.045 329 V HN 0.695 nan 8.190 nan 0.000 0.432 330 T N 3.147 117.653 114.554 -0.080 0.000 2.888 330 T HA 0.479 4.829 4.350 -0.000 0.000 0.301 330 T C 0.157 174.805 174.700 -0.087 0.000 1.001 330 T CA 0.358 62.401 62.100 -0.095 0.000 1.147 330 T CB 0.755 69.545 68.868 -0.129 0.000 0.931 330 T HN 1.382 nan 8.240 nan 0.000 0.541 331 V N 1.938 121.807 119.914 -0.076 0.000 2.994 331 V HA 0.744 4.864 4.120 -0.000 0.000 0.318 331 V C -2.705 173.360 176.094 -0.048 0.000 1.085 331 V CA -2.916 59.347 62.300 -0.061 0.000 0.998 331 V CB 0.795 32.582 31.823 -0.059 0.000 1.063 331 V HN 0.536 nan 8.190 nan 0.000 0.447 332 P HA 0.250 nan 4.420 nan 0.000 0.271 332 P C -0.924 176.388 177.300 0.021 0.000 1.216 332 P CA 0.323 63.423 63.100 0.001 0.000 0.771 332 P CB 0.040 31.742 31.700 0.002 0.000 0.864 333 H N 4.334 123.378 119.070 -0.043 0.000 2.459 333 H HA 0.240 4.796 4.556 -0.000 0.000 0.332 333 H C -1.747 173.573 175.328 -0.013 0.000 1.094 333 H CA -2.235 53.792 56.048 -0.034 0.000 1.224 333 H CB 1.474 31.207 29.762 -0.048 0.000 1.449 333 H HN 0.233 nan 8.280 nan 0.000 0.484 334 P HA -0.067 nan 4.420 nan 0.000 0.219 334 P C 0.099 177.516 177.300 0.195 0.000 1.146 334 P CA 1.356 64.525 63.100 0.115 0.000 0.808 334 P CB 0.365 32.072 31.700 0.011 0.000 0.779 335 N N -1.424 117.507 118.700 0.385 0.000 2.187 335 N HA 0.204 4.944 4.740 -0.000 0.000 0.212 335 N C -0.139 175.390 175.510 0.031 0.000 1.152 335 N CA -0.149 52.997 53.050 0.160 0.000 0.872 335 N CB 0.544 39.114 38.487 0.140 0.000 1.025 335 N HN 0.138 nan 8.380 nan 0.000 0.514 336 I N 0.990 121.582 120.570 0.036 0.000 2.418 336 I HA 0.189 4.358 4.170 -0.000 0.000 0.287 336 I C -0.514 175.648 176.117 0.074 0.000 1.008 336 I CA -0.814 60.486 61.300 -0.000 0.000 1.104 336 I CB 1.971 39.913 38.000 -0.097 0.000 1.264 336 I HN -0.114 nan 8.210 nan 0.000 0.438 337 E N 6.325 126.579 120.200 0.090 0.000 2.152 337 E HA 0.189 4.538 4.350 -0.000 0.000 0.285 337 E C -0.863 175.839 176.600 0.170 0.000 1.043 337 E CA -0.123 56.342 56.400 0.108 0.000 0.839 337 E CB 0.666 30.413 29.700 0.078 0.000 1.069 337 E HN 0.401 nan 8.360 nan 0.000 0.399 338 E N 5.204 125.533 120.200 0.215 0.000 2.081 338 E HA 0.247 4.597 4.350 -0.000 0.000 0.276 338 E C -0.372 176.410 176.600 0.302 0.000 0.950 338 E CA -0.599 56.021 56.400 0.368 0.000 0.776 338 E CB 0.954 30.918 29.700 0.440 0.000 1.094 338 E HN 0.427 nan 8.360 nan 0.000 0.402 339 I N 2.548 123.211 120.570 0.155 0.000 2.362 339 I HA 0.297 4.466 4.170 -0.000 0.000 0.289 339 I C 0.499 176.385 176.117 -0.384 0.000 0.994 339 I CA -0.857 60.419 61.300 -0.039 0.000 1.158 339 I CB 0.961 38.921 38.000 -0.068 0.000 1.315 339 I HN 0.438 nan 8.210 nan 0.000 0.451 340 A N 7.489 129.989 122.820 -0.533 0.000 2.425 340 A HA 0.540 4.860 4.320 -0.000 0.000 0.249 340 A C 0.055 177.310 177.584 -0.549 0.000 1.084 340 A CA -0.326 51.073 52.037 -1.063 0.000 0.781 340 A CB 0.383 19.067 19.000 -0.526 0.000 1.019 340 A HN 0.727 nan 8.150 nan 0.000 0.490 341 L N 2.109 123.024 121.223 -0.513 0.000 2.395 341 L HA 0.403 4.742 4.340 -0.000 0.000 0.269 341 L C 0.969 177.761 176.870 -0.130 0.000 1.133 341 L CA -0.193 54.507 54.840 -0.233 0.000 0.812 341 L CB 1.382 43.366 42.059 -0.125 0.000 1.125 341 L HN 0.975 nan 8.230 nan 0.000 0.452 342 S N 0.495 116.151 115.700 -0.074 0.000 2.823 342 S HA 0.370 4.840 4.470 -0.000 0.000 0.316 342 S C 0.408 175.006 174.600 -0.004 0.000 1.116 342 S CA -0.834 57.346 58.200 -0.033 0.000 0.911 342 S CB 1.242 64.422 63.200 -0.033 0.000 1.276 342 S HN 0.534 nan 8.310 nan 0.000 0.565 343 N N 0.942 119.645 118.700 0.005 0.000 2.270 343 N HA 0.052 4.792 4.740 -0.000 0.000 0.181 343 N C 0.653 176.170 175.510 0.011 0.000 1.016 343 N CA 1.074 54.133 53.050 0.016 0.000 0.870 343 N CB -0.445 38.051 38.487 0.015 0.000 0.979 343 N HN 0.730 nan 8.380 nan 0.000 0.431 344 T N -0.236 114.318 114.554 -0.000 0.000 2.934 344 T HA 0.423 4.773 4.350 -0.000 0.000 0.306 344 T C 0.219 174.916 174.700 -0.006 0.000 1.042 344 T CA 0.582 62.680 62.100 -0.004 0.000 1.145 344 T CB -0.173 68.688 68.868 -0.011 0.000 0.982 344 T HN 0.392 nan 8.240 nan 0.000 0.544 345 G N 4.232 113.031 108.800 -0.003 0.000 2.312 345 G HA2 0.126 4.086 3.960 -0.000 0.000 0.322 345 G HA3 0.126 4.086 3.960 -0.000 0.000 0.322 345 G C -0.106 174.798 174.900 0.006 0.000 1.645 345 G CA -0.251 44.846 45.100 -0.005 0.000 0.919 345 G HN 0.578 nan 8.290 nan 0.000 0.699 346 E N 0.389 120.591 120.200 0.003 0.000 2.072 346 E HA 0.056 4.406 4.350 -0.000 0.000 0.190 346 E C 1.600 178.212 176.600 0.020 0.000 0.982 346 E CA 0.710 57.116 56.400 0.010 0.000 0.803 346 E CB 0.190 29.894 29.700 0.007 0.000 0.755 346 E HN 0.522 nan 8.360 nan 0.000 0.453 347 I N 3.406 123.987 120.570 0.020 0.000 2.406 347 I HA 0.100 4.270 4.170 -0.000 0.000 0.293 347 I C -2.237 173.927 176.117 0.078 0.000 1.101 347 I CA -2.466 58.857 61.300 0.039 0.000 1.334 347 I CB -0.315 37.696 38.000 0.018 0.000 1.421 347 I HN -0.185 nan 8.210 nan 0.000 0.513 348 P HA 0.139 nan 4.420 nan 0.000 0.271 348 P C -0.777 176.657 177.300 0.223 0.000 1.216 348 P CA 0.129 63.296 63.100 0.111 0.000 0.771 348 P CB 0.356 32.089 31.700 0.056 0.000 0.864 349 F N 4.465 124.436 119.950 0.036 0.000 3.051 349 F HA 0.271 4.798 4.527 -0.000 0.000 0.363 349 F C -0.735 175.195 175.800 0.217 0.000 1.257 349 F CA -0.559 57.508 58.000 0.113 0.000 1.126 349 F CB 0.344 39.435 39.000 0.152 0.000 1.476 349 F HN 0.310 nan 8.300 nan 0.000 0.576 350 Y N 4.202 124.308 120.300 -0.324 0.000 3.108 350 Y HA -0.170 4.380 4.550 -0.000 0.000 0.208 350 Y C 1.491 177.327 175.900 -0.108 0.000 1.245 350 Y CA 1.393 59.327 58.100 -0.276 0.000 1.171 350 Y CB -1.231 36.954 38.460 -0.458 0.000 1.331 350 Y HN 1.132 nan 8.280 nan 0.000 0.534 351 G N -1.982 106.840 108.800 0.038 0.000 2.217 351 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.246 351 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.246 351 G C 0.507 175.449 174.900 0.069 0.000 0.990 351 G CA 0.409 45.537 45.100 0.047 0.000 0.627 351 G HN 0.292 nan 8.290 nan 0.000 0.522 352 K N 0.004 120.472 120.400 0.114 0.000 2.312 352 K HA 0.925 5.245 4.320 -0.000 0.000 0.236 352 K C -0.003 176.689 176.600 0.154 0.000 1.079 352 K CA 0.052 56.410 56.287 0.118 0.000 0.900 352 K CB 1.686 34.264 32.500 0.131 0.000 1.297 352 K HN 0.855 nan 8.250 nan 0.000 0.498 353 A N 0.594 123.482 122.820 0.113 0.000 2.413 353 A HA 0.721 5.041 4.320 -0.000 0.000 0.307 353 A C -0.870 176.740 177.584 0.043 0.000 1.087 353 A CA -0.720 51.375 52.037 0.096 0.000 0.750 353 A CB 0.808 19.835 19.000 0.045 0.000 1.296 353 A HN 0.550 nan 8.150 nan 0.000 0.423 354 I N 2.250 122.824 120.570 0.007 0.000 2.330 354 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 354 I C -2.455 173.620 176.117 -0.071 0.000 1.025 354 I CA -2.004 59.240 61.300 -0.094 0.000 1.197 354 I CB 1.973 39.858 38.000 -0.191 0.000 1.358 354 I HN 0.333 nan 8.210 nan 0.000 0.467 355 P HA 0.043 nan 4.420 nan 0.000 0.276 355 P C 1.257 178.519 177.300 -0.064 0.000 1.243 355 P CA -0.361 62.705 63.100 -0.057 0.000 0.768 355 P CB 0.496 32.162 31.700 -0.057 0.000 0.856 356 I N 3.356 123.902 120.570 -0.040 0.000 2.185 356 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 356 I C 1.543 177.641 176.117 -0.032 0.000 1.088 356 I CA 1.926 63.208 61.300 -0.030 0.000 1.347 356 I CB -1.663 36.331 38.000 -0.010 0.000 1.041 356 I HN 0.474 nan 8.210 nan 0.000 0.415 357 E N 1.615 121.796 120.200 -0.032 0.000 2.147 357 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 357 E C 2.020 178.591 176.600 -0.047 0.000 1.005 357 E CA 2.928 59.311 56.400 -0.028 0.000 0.810 357 E CB -0.158 29.524 29.700 -0.029 0.000 0.736 357 E HN 0.787 nan 8.360 nan 0.000 0.460 358 T N -0.901 113.595 114.554 -0.096 0.000 3.072 358 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 358 T C 1.726 176.233 174.700 -0.322 0.000 1.127 358 T CA 0.893 62.883 62.100 -0.183 0.000 1.107 358 T CB -0.123 68.617 68.868 -0.213 0.000 0.910 358 T HN 0.353 nan 8.240 nan 0.000 0.513 359 I N -2.858 117.623 120.570 -0.148 0.000 4.327 359 I HA 0.421 4.591 4.170 -0.000 0.000 0.331 359 I C -0.101 176.150 176.117 0.222 0.000 1.348 359 I CA -0.585 60.727 61.300 0.019 0.000 1.152 359 I CB -0.570 37.455 38.000 0.043 0.000 1.151 359 I HN 0.043 nan 8.210 nan 0.000 0.410 360 K N 3.841 124.306 120.400 0.109 0.000 2.278 360 K HA 0.497 4.817 4.320 -0.000 0.000 0.289 360 K C 0.398 177.062 176.600 0.106 0.000 1.080 360 K CA 0.431 56.770 56.287 0.087 0.000 0.934 360 K CB 0.102 32.627 32.500 0.042 0.000 1.093 360 K HN 0.491 nan 8.250 nan 0.000 0.459 361 G N 1.646 110.498 108.800 0.087 0.000 2.907 361 G HA2 0.247 4.207 3.960 -0.000 0.000 0.686 361 G HA3 0.247 4.207 3.960 -0.000 0.000 0.686 361 G C 0.023 174.925 174.900 0.002 0.000 1.115 361 G CA -0.696 44.428 45.100 0.040 0.000 0.760 361 G HN 0.932 nan 8.290 nan 0.000 0.620 362 G N 0.653 109.379 108.800 -0.123 0.000 2.710 362 G HA2 0.283 4.243 3.960 -0.000 0.000 0.668 362 G HA3 0.283 4.243 3.960 -0.000 0.000 0.668 362 G C -0.331 174.227 174.900 -0.571 0.000 1.320 362 G CA 0.082 45.017 45.100 -0.275 0.000 0.860 362 G HN 1.471 nan 8.290 nan 0.000 0.538 363 R N 0.546 120.707 120.500 -0.565 0.000 2.265 363 R HA 0.590 4.929 4.340 -0.000 0.000 0.328 363 R C -0.416 175.653 176.300 -0.386 0.000 0.969 363 R CA -0.604 55.205 56.100 -0.485 0.000 0.832 363 R CB 1.042 31.101 30.300 -0.401 0.000 1.139 363 R HN 0.692 nan 8.270 nan 0.000 0.457 364 H N 1.145 120.278 119.070 0.105 0.000 2.622 364 H HA 0.392 4.948 4.556 -0.000 0.000 0.363 364 H C -1.149 174.294 175.328 0.193 0.000 1.151 364 H CA -1.194 54.954 56.048 0.168 0.000 1.184 364 H CB 2.102 31.878 29.762 0.023 0.000 1.643 364 H HN 0.167 nan 8.280 nan 0.000 0.531 365 L N 3.479 124.767 121.223 0.108 0.000 2.319 365 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 365 L C -1.385 175.267 176.870 -0.363 0.000 1.005 365 L CA -0.288 54.336 54.840 -0.361 0.000 0.828 365 L CB 0.364 41.655 42.059 -1.279 0.000 1.227 365 L HN 0.582 nan 8.230 nan 0.000 0.415 366 I N 5.052 125.445 120.570 -0.295 0.000 2.359 366 I HA 0.318 4.488 4.170 -0.000 0.000 0.294 366 I C -0.854 175.143 176.117 -0.200 0.000 0.987 366 I CA -0.416 60.764 61.300 -0.199 0.000 1.225 366 I CB 1.215 39.145 38.000 -0.117 0.000 1.366 366 I HN 0.436 nan 8.210 nan 0.000 0.466 367 F N 4.641 124.661 119.950 0.118 0.000 2.415 367 F HA 0.428 4.955 4.527 -0.000 0.000 0.348 367 F C 0.128 176.079 175.800 0.253 0.000 1.119 367 F CA -0.377 57.715 58.000 0.154 0.000 1.069 367 F CB 1.337 40.400 39.000 0.105 0.000 1.124 367 F HN 0.355 nan 8.300 nan 0.000 0.472 368 C N 3.318 122.884 119.300 0.443 0.000 2.707 368 C HA 0.282 4.742 4.460 -0.000 0.000 0.313 368 C C 1.622 176.790 174.990 0.298 0.000 1.209 368 C CA -0.578 58.685 59.018 0.409 0.000 1.635 368 C CB 1.518 29.493 27.740 0.392 0.000 2.206 368 C HN 0.968 nan 8.230 nan 0.000 0.485 369 H N 0.629 119.847 119.070 0.246 0.000 2.395 369 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 369 H C 0.564 175.980 175.328 0.147 0.000 1.070 369 H CA 1.389 57.534 56.048 0.163 0.000 1.356 369 H CB -0.094 29.752 29.762 0.141 0.000 1.401 369 H HN 0.577 nan 8.280 nan 0.000 0.524 370 S N 0.591 115.865 115.700 -0.709 0.000 2.454 370 S HA 0.346 4.816 4.470 -0.000 0.000 0.306 370 S C 0.411 174.908 174.600 -0.171 0.000 1.100 370 S CA -1.001 56.954 58.200 -0.409 0.000 1.087 370 S CB 2.525 65.404 63.200 -0.536 0.000 1.019 370 S HN 0.006 nan 8.310 nan 0.000 0.480 371 K N 1.854 122.184 120.400 -0.116 0.000 2.293 371 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 371 K C 1.720 178.189 176.600 -0.218 0.000 1.045 371 K CA 1.355 57.545 56.287 -0.161 0.000 0.933 371 K CB -0.127 32.124 32.500 -0.415 0.000 0.736 371 K HN 0.678 nan 8.250 nan 0.000 0.463 372 K N 0.636 120.934 120.400 -0.169 0.000 2.020 372 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 372 K C 1.626 178.213 176.600 -0.021 0.000 1.038 372 K CA 0.672 56.896 56.287 -0.105 0.000 0.947 372 K CB 0.068 32.512 32.500 -0.094 0.000 0.744 372 K HN -0.165 nan 8.250 nan 0.000 0.442 373 K N 0.967 121.327 120.400 -0.066 0.000 2.318 373 K HA -0.223 4.097 4.320 -0.000 0.000 0.204 373 K C 2.052 178.699 176.600 0.078 0.000 1.044 373 K CA 1.282 57.555 56.287 -0.023 0.000 0.932 373 K CB -0.596 31.847 32.500 -0.095 0.000 0.734 373 K HN 0.338 nan 8.250 nan 0.000 0.473 374 C N 0.973 120.347 119.300 0.123 0.000 2.473 374 C HA -0.107 4.353 4.460 -0.000 0.000 0.279 374 C C 2.233 177.321 174.990 0.163 0.000 1.250 374 C CA 0.691 59.821 59.018 0.187 0.000 1.713 374 C CB -0.712 27.195 27.740 0.279 0.000 2.066 374 C HN 0.517 nan 8.230 nan 0.000 0.474 375 D N 0.748 121.259 120.400 0.186 0.000 2.158 375 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 375 D C 1.951 178.308 176.300 0.095 0.000 0.995 375 D CA 1.229 55.318 54.000 0.148 0.000 0.846 375 D CB -0.651 40.238 40.800 0.147 0.000 0.941 375 D HN 0.644 nan 8.370 nan 0.000 0.456 376 E N 0.199 120.446 120.200 0.077 0.000 2.160 376 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 376 E C 2.231 178.873 176.600 0.069 0.000 0.991 376 E CA 0.373 56.806 56.400 0.057 0.000 0.810 376 E CB 0.044 29.764 29.700 0.033 0.000 0.742 376 E HN 0.290 nan 8.360 nan 0.000 0.466 377 L N -0.042 121.238 121.223 0.096 0.000 2.130 377 L HA 0.033 4.372 4.340 -0.000 0.000 0.200 377 L C 2.437 179.354 176.870 0.079 0.000 1.075 377 L CA 0.753 55.657 54.840 0.105 0.000 0.768 377 L CB -0.240 41.916 42.059 0.163 0.000 0.933 377 L HN 0.060 nan 8.230 nan 0.000 0.451 378 A N 0.101 122.968 122.820 0.078 0.000 1.958 378 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 378 A C 2.327 179.945 177.584 0.057 0.000 1.178 378 A CA 2.103 54.174 52.037 0.057 0.000 0.642 378 A CB -0.857 18.175 19.000 0.054 0.000 0.816 378 A HN 0.558 nan 8.150 nan 0.000 0.453 379 A N -0.609 122.248 122.820 0.062 0.000 1.929 379 A HA -0.088 4.231 4.320 -0.000 0.000 0.216 379 A C 2.112 179.725 177.584 0.048 0.000 1.176 379 A CA 1.829 53.899 52.037 0.055 0.000 0.628 379 A CB -0.381 18.652 19.000 0.054 0.000 0.816 379 A HN 0.573 nan 8.150 nan 0.000 0.444 380 K N -0.210 120.219 120.400 0.049 0.000 2.148 380 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 380 K C 1.666 178.289 176.600 0.039 0.000 1.050 380 K CA 1.098 57.410 56.287 0.042 0.000 0.942 380 K CB -0.242 32.285 32.500 0.045 0.000 0.724 380 K HN 0.484 nan 8.250 nan 0.000 0.446 381 L N 0.068 121.316 121.223 0.042 0.000 2.179 381 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 381 L C 2.295 179.193 176.870 0.047 0.000 1.096 381 L CA 0.591 55.454 54.840 0.038 0.000 0.779 381 L CB -0.180 41.898 42.059 0.032 0.000 0.922 381 L HN 0.090 nan 8.230 nan 0.000 0.443 382 S N 0.286 116.019 115.700 0.055 0.000 2.402 382 S HA -0.048 4.422 4.470 -0.000 0.000 0.229 382 S C 1.722 176.352 174.600 0.049 0.000 1.021 382 S CA 1.054 59.294 58.200 0.067 0.000 0.974 382 S CB -0.131 63.113 63.200 0.074 0.000 0.800 382 S HN 0.436 nan 8.310 nan 0.000 0.484 383 A N 0.233 123.078 122.820 0.041 0.000 2.412 383 A HA 0.481 4.801 4.320 -0.000 0.000 0.253 383 A C 0.917 178.518 177.584 0.028 0.000 1.334 383 A CA 0.108 52.164 52.037 0.032 0.000 0.929 383 A CB -0.311 18.706 19.000 0.030 0.000 0.983 383 A HN 0.470 nan 8.150 nan 0.000 0.508 384 L N -2.490 118.751 121.223 0.030 0.000 3.520 384 L HA 0.288 4.628 4.340 -0.000 0.000 0.323 384 L C 1.399 178.284 176.870 0.026 0.000 1.246 384 L CA 0.461 55.316 54.840 0.025 0.000 1.085 384 L CB 0.576 42.650 42.059 0.024 0.000 1.477 384 L HN 0.524 nan 8.230 nan 0.000 0.624 385 G N 1.156 109.975 108.800 0.031 0.000 2.241 385 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 385 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 385 G C 0.182 175.111 174.900 0.048 0.000 0.998 385 G CA -0.133 44.985 45.100 0.031 0.000 0.621 385 G HN 0.178 nan 8.290 nan 0.000 0.519 386 I N 2.097 122.700 120.570 0.055 0.000 2.452 386 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 386 I C 0.790 176.976 176.117 0.116 0.000 1.079 386 I CA -0.812 60.532 61.300 0.072 0.000 1.387 386 I CB 0.773 38.804 38.000 0.052 0.000 1.404 386 I HN 0.249 nan 8.210 nan 0.000 0.522 387 H N 7.254 126.328 119.070 0.007 0.000 3.086 387 H HA 0.572 5.127 4.556 -0.000 0.000 0.265 387 H C -0.611 174.722 175.328 0.007 0.000 1.092 387 H CA -0.592 55.458 56.048 0.003 0.000 1.487 387 H CB 0.127 29.884 29.762 -0.009 0.000 1.514 387 H HN 0.654 nan 8.280 nan 0.000 0.497 388 A N 5.104 127.902 122.820 -0.038 0.000 2.356 388 A HA 0.569 4.889 4.320 -0.000 0.000 0.310 388 A C -1.190 176.327 177.584 -0.111 0.000 1.075 388 A CA -0.724 51.240 52.037 -0.122 0.000 0.746 388 A CB 1.276 20.266 19.000 -0.016 0.000 1.221 388 A HN 0.491 nan 8.150 nan 0.000 0.443 389 V N 2.966 122.785 119.914 -0.159 0.000 2.304 389 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 389 V C 0.886 176.960 176.094 -0.034 0.000 1.018 389 V CA -0.223 62.030 62.300 -0.078 0.000 0.814 389 V CB 0.762 32.522 31.823 -0.105 0.000 1.021 389 V HN 1.261 nan 8.190 nan 0.000 0.440 390 A N 4.636 127.444 122.820 -0.019 0.000 2.504 390 A HA 0.491 4.811 4.320 -0.000 0.000 0.242 390 A C -0.710 176.812 177.584 -0.104 0.000 1.100 390 A CA 0.479 52.491 52.037 -0.043 0.000 0.786 390 A CB 0.182 19.164 19.000 -0.030 0.000 1.050 390 A HN 1.143 nan 8.150 nan 0.000 0.512 391 Y N -0.134 119.936 120.300 -0.384 0.000 2.409 391 Y HA 0.479 5.029 4.550 -0.000 0.000 0.321 391 Y C -1.485 174.207 175.900 -0.346 0.000 1.209 391 Y CA -0.864 56.958 58.100 -0.463 0.000 1.086 391 Y CB 0.928 39.277 38.460 -0.186 0.000 1.320 391 Y HN 0.997 nan 8.280 nan 0.000 0.440 392 Y N 1.937 121.760 120.300 -0.794 0.000 2.750 392 Y HA 0.658 5.208 4.550 -0.000 0.000 0.335 392 Y C -0.824 174.722 175.900 -0.590 0.000 1.252 392 Y CA -1.925 55.859 58.100 -0.527 0.000 1.064 392 Y CB 0.185 38.521 38.460 -0.206 0.000 1.321 392 Y HN 0.582 nan 8.280 nan 0.000 0.451 393 R N 0.860 121.340 120.500 -0.033 0.000 2.566 393 R HA 0.383 4.723 4.340 -0.000 0.000 0.273 393 R C 1.065 177.379 176.300 0.024 0.000 0.981 393 R CA 1.946 58.026 56.100 -0.034 0.000 1.091 393 R CB -0.380 29.921 30.300 0.003 0.000 0.924 393 R HN 1.336 nan 8.270 nan 0.000 0.411 394 G N 2.552 111.352 108.800 -0.001 0.000 2.784 394 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.204 394 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.204 394 G C 0.074 174.990 174.900 0.027 0.000 1.300 394 G CA -0.085 45.034 45.100 0.030 0.000 0.863 394 G HN 0.506 nan 8.290 nan 0.000 0.541 395 L N 1.258 122.480 121.223 -0.001 0.000 2.371 395 L HA 0.506 4.846 4.340 -0.000 0.000 0.234 395 L C 0.686 177.609 176.870 0.088 0.000 1.230 395 L CA 0.589 55.438 54.840 0.015 0.000 0.825 395 L CB 0.019 42.032 42.059 -0.078 0.000 1.157 395 L HN 0.520 nan 8.230 nan 0.000 0.565 396 D N -2.213 118.267 120.400 0.133 0.000 2.350 396 D HA 0.314 4.954 4.640 -0.000 0.000 0.238 396 D C 0.688 177.064 176.300 0.127 0.000 0.989 396 D CA -0.558 53.512 54.000 0.116 0.000 0.921 396 D CB 1.874 42.705 40.800 0.053 0.000 1.297 396 D HN 0.277 nan 8.370 nan 0.000 0.490 397 V N 0.185 120.095 119.914 -0.006 0.000 2.490 397 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 397 V C 1.782 177.833 176.094 -0.073 0.000 1.061 397 V CA 1.765 63.965 62.300 -0.166 0.000 1.064 397 V CB -0.948 30.687 31.823 -0.313 0.000 0.670 397 V HN 0.484 nan 8.190 nan 0.000 0.461 398 S N 0.333 116.022 115.700 -0.018 0.000 2.402 398 S HA -0.167 4.303 4.470 -0.000 0.000 0.233 398 S C 1.846 176.455 174.600 0.014 0.000 1.030 398 S CA 1.621 59.825 58.200 0.007 0.000 1.003 398 S CB -0.651 62.557 63.200 0.014 0.000 0.813 398 S HN 0.543 nan 8.310 nan 0.000 0.477 399 V N 1.802 121.730 119.914 0.024 0.000 3.440 399 V HA 0.002 4.122 4.120 -0.000 0.000 0.274 399 V C -0.276 175.825 176.094 0.011 0.000 1.207 399 V CA 0.904 63.224 62.300 0.034 0.000 1.183 399 V CB -0.586 31.277 31.823 0.066 0.000 0.837 399 V HN 0.270 nan 8.190 nan 0.000 0.532 400 I N 3.185 123.748 120.570 -0.012 0.000 2.437 400 I HA 0.413 4.583 4.170 -0.000 0.000 0.279 400 I C -2.058 174.057 176.117 -0.005 0.000 1.028 400 I CA -3.005 58.281 61.300 -0.024 0.000 1.142 400 I CB 1.125 39.100 38.000 -0.041 0.000 1.266 400 I HN 0.139 nan 8.210 nan 0.000 0.461 401 P HA 0.109 nan 4.420 nan 0.000 0.267 401 P C 0.288 177.560 177.300 -0.046 0.000 1.200 401 P CA -0.213 62.884 63.100 -0.005 0.000 0.772 401 P CB 1.370 33.087 31.700 0.028 0.000 0.855 402 A N 1.838 124.630 122.820 -0.047 0.000 2.275 402 A HA 0.294 4.614 4.320 -0.000 0.000 0.212 402 A C 0.610 178.128 177.584 -0.111 0.000 1.201 402 A CA 0.312 52.295 52.037 -0.090 0.000 0.843 402 A CB -0.101 18.863 19.000 -0.060 0.000 0.873 402 A HN 0.546 nan 8.150 nan 0.000 0.492 403 S N -1.858 113.791 115.700 -0.084 0.000 2.651 403 S HA 0.711 5.180 4.470 -0.000 0.000 0.279 403 S C -0.042 174.521 174.600 -0.063 0.000 1.148 403 S CA -0.120 58.031 58.200 -0.081 0.000 0.837 403 S CB 1.482 64.648 63.200 -0.057 0.000 1.138 403 S HN 1.784 nan 8.310 nan 0.000 0.478 404 G N 2.000 110.762 108.800 -0.063 0.000 2.750 404 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 404 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 404 G C -0.848 174.022 174.900 -0.050 0.000 1.395 404 G CA -0.972 44.105 45.100 -0.040 0.000 0.918 404 G HN 0.690 nan 8.290 nan 0.000 0.594 405 N N -1.139 117.536 118.700 -0.042 0.000 2.292 405 N HA 0.388 5.128 4.740 -0.000 0.000 0.242 405 N C 0.370 175.859 175.510 -0.035 0.000 1.243 405 N CA 0.856 53.865 53.050 -0.068 0.000 0.851 405 N CB 1.434 39.901 38.487 -0.034 0.000 1.093 405 N HN 1.494 nan 8.380 nan 0.000 0.450 406 V N 0.967 120.801 119.914 -0.133 0.000 3.088 406 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 406 V C -1.727 174.269 176.094 -0.164 0.000 1.611 406 V CA -0.761 61.426 62.300 -0.188 0.000 0.990 406 V CB 1.952 33.636 31.823 -0.231 0.000 1.234 406 V HN 0.247 nan 8.190 nan 0.000 0.453 407 V N 6.033 125.863 119.914 -0.139 0.000 2.349 407 V HA 0.465 4.585 4.120 -0.000 0.000 0.284 407 V C -0.244 175.819 176.094 -0.051 0.000 1.014 407 V CA -0.564 61.718 62.300 -0.031 0.000 0.826 407 V CB 1.665 33.498 31.823 0.016 0.000 1.009 407 V HN 0.663 nan 8.190 nan 0.000 0.431 408 V N 6.050 125.968 119.914 0.007 0.000 2.385 408 V HA 0.291 4.411 4.120 -0.000 0.000 0.269 408 V C 0.147 176.216 176.094 -0.042 0.000 1.043 408 V CA -0.388 61.909 62.300 -0.006 0.000 0.906 408 V CB 1.613 33.478 31.823 0.069 0.000 0.995 408 V HN 0.587 nan 8.190 nan 0.000 0.467 409 V N 5.760 125.668 119.914 -0.011 0.000 2.304 409 V HA 0.747 4.867 4.120 -0.000 0.000 0.269 409 V C 0.504 176.636 176.094 0.064 0.000 1.036 409 V CA 0.017 62.328 62.300 0.019 0.000 0.840 409 V CB 0.746 32.609 31.823 0.066 0.000 1.036 409 V HN 0.988 nan 8.190 nan 0.000 0.466 410 A N 4.112 126.958 122.820 0.044 0.000 2.437 410 A HA 1.004 5.324 4.320 -0.000 0.000 0.288 410 A C 0.153 177.889 177.584 0.254 0.000 1.201 410 A CA -0.283 51.855 52.037 0.168 0.000 0.795 410 A CB 1.901 21.064 19.000 0.273 0.000 1.359 410 A HN 0.683 nan 8.150 nan 0.000 0.435 411 T N -2.592 112.144 114.554 0.303 0.000 2.937 411 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 411 T C -0.149 174.782 174.700 0.384 0.000 1.012 411 T CA -0.289 62.003 62.100 0.320 0.000 0.997 411 T CB 0.829 69.821 68.868 0.205 0.000 1.136 411 T HN 0.349 nan 8.240 nan 0.000 0.551 412 D N 0.248 120.821 120.400 0.288 0.000 2.411 412 D HA 0.007 4.647 4.640 -0.000 0.000 0.226 412 D C 2.041 178.474 176.300 0.222 0.000 0.988 412 D CA 0.866 55.002 54.000 0.226 0.000 0.938 412 D CB -0.554 40.297 40.800 0.085 0.000 0.883 412 D HN 0.708 nan 8.370 nan 0.000 0.525 413 A N 0.199 123.155 122.820 0.226 0.000 2.024 413 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 413 A C 1.183 178.948 177.584 0.302 0.000 1.164 413 A CA 0.210 52.366 52.037 0.198 0.000 0.643 413 A CB -0.293 18.766 19.000 0.098 0.000 0.806 413 A HN 0.231 nan 8.150 nan 0.000 0.451 414 L N 1.262 122.729 121.223 0.406 0.000 2.499 414 L HA 0.105 4.445 4.340 -0.000 0.000 0.273 414 L C 0.575 177.597 176.870 0.253 0.000 1.195 414 L CA -0.051 54.994 54.840 0.342 0.000 0.882 414 L CB 0.047 42.297 42.059 0.317 0.000 1.133 414 L HN 0.326 nan 8.230 nan 0.000 0.483 415 M N 2.755 122.470 119.600 0.193 0.000 2.162 415 M HA -0.050 4.430 4.480 -0.000 0.000 0.273 415 M C 1.392 177.817 176.300 0.210 0.000 1.189 415 M CA 0.705 56.111 55.300 0.177 0.000 1.132 415 M CB -0.489 32.206 32.600 0.158 0.000 1.358 415 M HN 0.777 nan 8.290 nan 0.000 0.430 416 T N -1.072 113.577 114.554 0.159 0.000 3.000 416 T HA 0.215 4.565 4.350 -0.000 0.000 0.248 416 T C 1.218 175.998 174.700 0.133 0.000 1.034 416 T CA 0.886 63.065 62.100 0.132 0.000 1.060 416 T CB -0.001 68.919 68.868 0.087 0.000 0.983 416 T HN 0.777 nan 8.240 nan 0.000 0.482 417 G N -0.094 108.793 108.800 0.144 0.000 3.126 417 G HA2 0.245 4.205 3.960 -0.000 0.000 0.224 417 G HA3 0.245 4.205 3.960 -0.000 0.000 0.224 417 G C 0.252 175.268 174.900 0.193 0.000 1.142 417 G CA -0.539 44.639 45.100 0.131 0.000 0.759 417 G HN 0.557 nan 8.290 nan 0.000 0.550 418 F N 2.104 122.088 119.950 0.055 0.000 2.589 418 F HA 0.182 4.709 4.527 -0.000 0.000 0.352 418 F C 0.726 176.564 175.800 0.062 0.000 1.168 418 F CA -0.378 57.653 58.000 0.052 0.000 1.353 418 F CB 0.777 39.811 39.000 0.057 0.000 1.116 418 F HN -0.107 nan 8.300 nan 0.000 0.608 419 T N 5.147 119.383 114.554 -0.530 0.000 2.736 419 T HA 0.053 4.403 4.350 -0.000 0.000 0.275 419 T C 1.014 175.401 174.700 -0.521 0.000 0.962 419 T CA 0.485 62.287 62.100 -0.497 0.000 1.214 419 T CB 0.425 69.007 68.868 -0.478 0.000 0.904 419 T HN 0.851 nan 8.240 nan 0.000 0.529 420 G N 2.107 110.802 108.800 -0.174 0.000 2.699 420 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.214 420 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.214 420 G C 0.504 175.356 174.900 -0.080 0.000 1.350 420 G CA 0.135 45.265 45.100 0.050 0.000 0.873 420 G HN 0.773 nan 8.290 nan 0.000 0.570 421 D N -0.394 119.961 120.400 -0.075 0.000 2.701 421 D HA -0.134 4.506 4.640 -0.000 0.000 0.235 421 D C -0.702 175.445 176.300 -0.255 0.000 1.155 421 D CA 0.741 54.648 54.000 -0.156 0.000 0.649 421 D CB -0.887 39.776 40.800 -0.228 0.000 1.050 421 D HN 0.061 nan 8.370 nan 0.000 0.425 422 F N -0.077 119.824 119.950 -0.081 0.000 2.432 422 F HA 0.214 4.741 4.527 -0.000 0.000 0.329 422 F C 1.800 177.590 175.800 -0.017 0.000 1.076 422 F CA -0.681 57.284 58.000 -0.059 0.000 1.018 422 F CB 1.060 40.038 39.000 -0.036 0.000 1.201 422 F HN -0.270 nan 8.300 nan 0.000 0.489 423 D N -0.128 120.390 120.400 0.196 0.000 2.216 423 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 423 D C 0.241 176.677 176.300 0.226 0.000 0.960 423 D CA 0.948 55.052 54.000 0.173 0.000 0.861 423 D CB 0.303 41.190 40.800 0.144 0.000 0.985 423 D HN 0.381 nan 8.370 nan 0.000 0.493 424 S N -0.686 115.201 115.700 0.312 0.000 2.550 424 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 424 S C -1.058 173.629 174.600 0.145 0.000 1.145 424 S CA -0.844 57.464 58.200 0.179 0.000 0.852 424 S CB 2.456 65.678 63.200 0.037 0.000 1.119 424 S HN -0.173 nan 8.310 nan 0.000 0.465 425 V N 2.125 122.092 119.914 0.087 0.000 2.588 425 V HA 0.551 4.671 4.120 -0.000 0.000 0.304 425 V C -1.248 174.824 176.094 -0.036 0.000 1.042 425 V CA -0.600 61.722 62.300 0.038 0.000 0.877 425 V CB 1.491 33.431 31.823 0.195 0.000 0.996 425 V HN 0.876 nan 8.190 nan 0.000 0.425 426 I N 4.231 124.747 120.570 -0.091 0.000 2.339 426 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 426 I C -0.131 176.014 176.117 0.047 0.000 0.994 426 I CA 0.024 61.229 61.300 -0.159 0.000 1.191 426 I CB 1.349 39.157 38.000 -0.319 0.000 1.343 426 I HN 0.482 nan 8.210 nan 0.000 0.458 427 D N 4.845 125.268 120.400 0.039 0.000 2.217 427 D HA 0.197 4.837 4.640 -0.000 0.000 0.243 427 D C 0.888 177.327 176.300 0.231 0.000 1.054 427 D CA -0.485 53.647 54.000 0.221 0.000 0.838 427 D CB 1.777 42.687 40.800 0.184 0.000 1.162 427 D HN 0.748 nan 8.370 nan 0.000 0.472 428 C N 2.119 121.502 119.300 0.138 0.000 2.481 428 C HA 0.170 4.630 4.460 -0.000 0.000 0.275 428 C C 0.917 175.700 174.990 -0.346 0.000 1.419 428 C CA -0.291 58.476 59.018 -0.418 0.000 1.773 428 C CB -1.550 25.485 27.740 -1.175 0.000 1.862 428 C HN 0.850 nan 8.230 nan 0.000 0.530 429 N N 0.955 119.593 118.700 -0.104 0.000 2.747 429 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 429 N C -0.133 175.321 175.510 -0.094 0.000 1.107 429 N CA 1.183 54.202 53.050 -0.051 0.000 0.707 429 N CB -1.636 36.856 38.487 0.008 0.000 1.054 429 N HN 0.975 nan 8.380 nan 0.000 0.555 430 T N -3.213 111.269 114.554 -0.120 0.000 2.923 430 T HA 0.755 5.105 4.350 -0.000 0.000 0.311 430 T C -0.120 174.571 174.700 -0.014 0.000 1.183 430 T CA -0.389 61.661 62.100 -0.083 0.000 1.020 430 T CB 1.710 70.493 68.868 -0.141 0.000 1.165 430 T HN 0.477 nan 8.240 nan 0.000 0.482 431 C N 1.074 120.382 119.300 0.012 0.000 3.154 431 C HA 0.964 5.424 4.460 -0.000 0.000 0.312 431 C C 0.013 175.047 174.990 0.072 0.000 1.349 431 C CA -0.713 58.335 59.018 0.050 0.000 1.518 431 C CB 0.879 28.628 27.740 0.014 0.000 1.934 431 C HN 1.240 nan 8.230 nan 0.000 0.462 432 V N -0.306 119.663 119.914 0.092 0.000 2.427 432 V HA 0.822 4.941 4.120 -0.000 0.000 0.286 432 V C -0.118 176.015 176.094 0.065 0.000 1.034 432 V CA 0.142 62.498 62.300 0.092 0.000 0.893 432 V CB 0.770 32.659 31.823 0.110 0.000 0.982 432 V HN 1.237 nan 8.190 nan 0.000 0.452 433 T N 2.992 117.582 114.554 0.060 0.000 2.883 433 T HA 0.346 4.696 4.350 -0.000 0.000 0.301 433 T C -0.836 173.903 174.700 0.065 0.000 1.158 433 T CA -0.507 61.627 62.100 0.056 0.000 1.007 433 T CB 2.012 70.909 68.868 0.050 0.000 1.186 433 T HN 1.084 nan 8.240 nan 0.000 0.499 434 Q N 1.964 121.807 119.800 0.071 0.000 2.311 434 Q HA 0.475 4.815 4.340 -0.000 0.000 0.272 434 Q C -0.680 175.377 176.000 0.096 0.000 1.012 434 Q CA 0.027 55.887 55.803 0.095 0.000 0.891 434 Q CB 0.363 29.169 28.738 0.114 0.000 1.201 434 Q HN 0.781 nan 8.270 nan 0.000 0.391 435 T N 0.275 114.882 114.554 0.089 0.000 2.916 435 T HA 0.431 4.781 4.350 -0.000 0.000 0.305 435 T C -0.985 173.742 174.700 0.046 0.000 1.119 435 T CA -0.891 61.250 62.100 0.069 0.000 1.008 435 T CB 1.525 70.422 68.868 0.048 0.000 1.129 435 T HN 0.425 nan 8.240 nan 0.000 0.480 436 V N 1.705 121.626 119.914 0.012 0.000 2.439 436 V HA 0.638 4.758 4.120 -0.000 0.000 0.282 436 V C -1.138 174.795 176.094 -0.268 0.000 1.039 436 V CA -0.296 61.953 62.300 -0.085 0.000 0.913 436 V CB 1.238 33.028 31.823 -0.056 0.000 0.983 436 V HN 1.072 nan 8.190 nan 0.000 0.460 437 D N 5.240 125.490 120.400 -0.249 0.000 2.593 437 D HA 0.356 4.996 4.640 -0.000 0.000 0.251 437 D C -0.720 175.434 176.300 -0.243 0.000 1.140 437 D CA -0.423 53.434 54.000 -0.239 0.000 0.855 437 D CB 1.203 41.977 40.800 -0.044 0.000 1.267 437 D HN 0.379 nan 8.370 nan 0.000 0.532 438 F N 2.327 122.338 119.950 0.101 0.000 2.669 438 F HA 0.127 4.654 4.527 -0.000 0.000 0.353 438 F C 1.890 177.720 175.800 0.050 0.000 1.192 438 F CA -0.425 57.617 58.000 0.069 0.000 1.317 438 F CB -0.298 38.662 39.000 -0.067 0.000 1.652 438 F HN 0.278 nan 8.300 nan 0.000 0.608 439 S N -0.604 115.192 115.700 0.161 0.000 2.603 439 S HA -0.037 4.433 4.470 -0.000 0.000 0.229 439 S C 0.923 175.577 174.600 0.090 0.000 0.972 439 S CA -0.145 58.116 58.200 0.102 0.000 0.935 439 S CB -0.788 62.453 63.200 0.068 0.000 0.769 439 S HN 0.571 nan 8.310 nan 0.000 0.536 440 L N 2.010 123.304 121.223 0.119 0.000 3.854 440 L HA -0.176 4.163 4.340 -0.000 0.000 0.460 440 L C -0.623 176.275 176.870 0.046 0.000 1.228 440 L CA 0.792 55.680 54.840 0.080 0.000 0.760 440 L CB -1.752 40.340 42.059 0.055 0.000 1.597 440 L HN 0.628 nan 8.230 nan 0.000 0.852 441 D N -1.173 119.250 120.400 0.038 0.000 2.945 441 D HA 0.229 4.869 4.640 -0.000 0.000 0.340 441 D C -1.700 174.590 176.300 -0.016 0.000 1.240 441 D CA -1.023 52.983 54.000 0.010 0.000 0.749 441 D CB 0.734 41.541 40.800 0.012 0.000 1.217 441 D HN 0.162 nan 8.370 nan 0.000 0.514 442 P HA -0.037 nan 4.420 nan 0.000 0.228 442 P C 0.916 178.237 177.300 0.035 0.000 1.166 442 P CA 0.863 63.962 63.100 -0.001 0.000 0.812 442 P CB 0.890 32.581 31.700 -0.016 0.000 0.857 443 T N -1.910 112.665 114.554 0.035 0.000 2.709 443 T HA 0.356 4.706 4.350 -0.000 0.000 0.174 443 T C 0.502 175.351 174.700 0.247 0.000 0.774 443 T CA -0.206 61.976 62.100 0.137 0.000 1.309 443 T CB -0.604 68.348 68.868 0.140 0.000 2.586 443 T HN 0.035 nan 8.240 nan 0.000 0.401 444 F N 0.884 120.990 119.950 0.260 0.000 2.618 444 F HA 0.883 5.410 4.527 -0.000 0.000 0.332 444 F C -1.048 174.831 175.800 0.132 0.000 1.061 444 F CA -1.107 57.021 58.000 0.214 0.000 0.974 444 F CB 1.456 40.651 39.000 0.325 0.000 1.310 444 F HN 0.300 nan 8.300 nan 0.000 0.491 445 T N 2.548 117.311 114.554 0.347 0.000 2.881 445 T HA 0.583 4.933 4.350 -0.000 0.000 0.290 445 T C -0.759 174.082 174.700 0.236 0.000 1.000 445 T CA -0.349 61.874 62.100 0.205 0.000 0.978 445 T CB 1.249 70.173 68.868 0.095 0.000 0.997 445 T HN 0.577 nan 8.240 nan 0.000 0.443 446 I N 4.201 124.884 120.570 0.189 0.000 2.464 446 I HA 0.347 4.517 4.170 -0.000 0.000 0.277 446 I C 0.350 176.519 176.117 0.087 0.000 1.040 446 I CA -0.500 60.860 61.300 0.100 0.000 1.153 446 I CB 0.758 38.727 38.000 -0.053 0.000 1.274 446 I HN 0.727 nan 8.210 nan 0.000 0.469 447 E N 3.578 123.830 120.200 0.087 0.000 2.458 447 E HA 0.625 4.974 4.350 -0.000 0.000 0.250 447 E C -1.057 175.594 176.600 0.084 0.000 0.883 447 E CA -0.900 55.550 56.400 0.084 0.000 0.868 447 E CB 1.388 31.130 29.700 0.069 0.000 1.593 447 E HN 0.203 nan 8.360 nan 0.000 0.410 448 T N 0.638 115.237 114.554 0.075 0.000 2.771 448 T HA 0.501 4.851 4.350 -0.000 0.000 0.281 448 T C -0.476 174.264 174.700 0.067 0.000 0.982 448 T CA -0.698 61.445 62.100 0.072 0.000 0.978 448 T CB 1.306 70.215 68.868 0.069 0.000 0.930 448 T HN 0.415 nan 8.240 nan 0.000 0.447 449 T N 1.751 116.342 114.554 0.062 0.000 2.940 449 T HA 0.681 5.031 4.350 -0.000 0.000 0.288 449 T C 0.208 174.941 174.700 0.054 0.000 1.045 449 T CA -0.938 61.195 62.100 0.054 0.000 1.018 449 T CB 1.568 70.460 68.868 0.041 0.000 1.151 449 T HN 0.765 nan 8.240 nan 0.000 0.529 450 T N 0.780 115.356 114.554 0.037 0.000 2.743 450 T HA 0.658 5.007 4.350 -0.000 0.000 0.292 450 T C -0.230 174.469 174.700 -0.003 0.000 0.972 450 T CA -0.890 61.220 62.100 0.017 0.000 0.967 450 T CB 0.072 68.909 68.868 -0.052 0.000 0.926 450 T HN 0.269 nan 8.240 nan 0.000 0.459 451 M N 3.076 122.680 119.600 0.006 0.000 2.705 451 M HA 0.496 4.976 4.480 -0.000 0.000 0.311 451 M C -2.625 173.669 176.300 -0.010 0.000 1.214 451 M CA -2.742 52.559 55.300 0.002 0.000 0.920 451 M CB 1.286 33.896 32.600 0.016 0.000 1.687 451 M HN 0.334 nan 8.290 nan 0.000 0.481 452 P HA 0.058 nan 4.420 nan 0.000 0.269 452 P C -0.625 176.666 177.300 -0.014 0.000 1.209 452 P CA -0.166 62.923 63.100 -0.017 0.000 0.776 452 P CB 0.404 32.098 31.700 -0.011 0.000 0.876 453 Q N 2.758 122.544 119.800 -0.023 0.000 2.395 453 Q HA 0.048 4.388 4.340 -0.000 0.000 0.271 453 Q C -0.180 175.808 176.000 -0.020 0.000 1.026 453 Q CA -0.011 55.778 55.803 -0.024 0.000 0.900 453 Q CB 0.447 29.166 28.738 -0.032 0.000 1.266 453 Q HN 0.485 nan 8.270 nan 0.000 0.430 454 D N 1.597 121.986 120.400 -0.019 0.000 2.442 454 D HA 0.270 4.910 4.640 -0.000 0.000 0.254 454 D C 0.354 176.636 176.300 -0.030 0.000 1.069 454 D CA 0.045 54.035 54.000 -0.016 0.000 1.017 454 D CB 0.901 41.702 40.800 0.002 0.000 1.172 454 D HN 0.594 nan 8.370 nan 0.000 0.561 455 A N 0.467 123.268 122.820 -0.032 0.000 1.903 455 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 455 A C 2.355 179.908 177.584 -0.051 0.000 1.191 455 A CA 2.419 54.427 52.037 -0.049 0.000 0.638 455 A CB -1.136 17.835 19.000 -0.048 0.000 0.823 455 A HN 0.419 nan 8.150 nan 0.000 0.451 456 V N -0.435 119.461 119.914 -0.030 0.000 2.332 456 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 456 V C 2.829 178.899 176.094 -0.041 0.000 1.055 456 V CA 2.429 64.715 62.300 -0.024 0.000 1.038 456 V CB -0.889 30.948 31.823 0.023 0.000 0.651 456 V HN 0.702 nan 8.190 nan 0.000 0.450 457 S N -0.543 115.130 115.700 -0.045 0.000 2.356 457 S HA -0.249 4.221 4.470 -0.000 0.000 0.223 457 S C 2.243 176.779 174.600 -0.107 0.000 1.032 457 S CA 1.838 59.992 58.200 -0.078 0.000 1.005 457 S CB -0.337 62.821 63.200 -0.071 0.000 0.867 457 S HN 0.522 nan 8.310 nan 0.000 0.449 458 R N 0.293 120.742 120.500 -0.084 0.000 2.091 458 R HA -0.062 4.278 4.340 -0.000 0.000 0.238 458 R C 2.420 178.630 176.300 -0.149 0.000 1.136 458 R CA 1.861 57.910 56.100 -0.085 0.000 0.959 458 R CB -0.533 29.721 30.300 -0.076 0.000 0.856 458 R HN 0.428 nan 8.270 nan 0.000 0.437 459 S N 0.537 116.158 115.700 -0.131 0.000 2.383 459 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 459 S C 1.793 176.335 174.600 -0.096 0.000 1.026 459 S CA 0.943 59.067 58.200 -0.127 0.000 0.981 459 S CB -0.071 63.079 63.200 -0.084 0.000 0.818 459 S HN 0.409 nan 8.310 nan 0.000 0.472 460 Q N 0.730 120.482 119.800 -0.080 0.000 2.119 460 Q HA 0.003 4.343 4.340 -0.000 0.000 0.201 460 Q C 2.317 178.288 176.000 -0.049 0.000 0.972 460 Q CA 0.932 56.704 55.803 -0.052 0.000 0.847 460 Q CB -0.163 28.545 28.738 -0.051 0.000 0.903 460 Q HN 0.510 nan 8.270 nan 0.000 0.433 461 R N 0.267 120.690 120.500 -0.128 0.000 2.073 461 R HA -0.022 4.317 4.340 -0.000 0.000 0.229 461 R C 2.383 178.786 176.300 0.172 0.000 1.120 461 R CA 0.762 56.804 56.100 -0.096 0.000 0.967 461 R CB -0.191 29.821 30.300 -0.480 0.000 0.862 461 R HN 0.098 nan 8.270 nan 0.000 0.436 462 R N 0.518 121.026 120.500 0.014 0.000 2.096 462 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 462 R C 2.059 178.329 176.300 -0.050 0.000 1.127 462 R CA 1.606 57.638 56.100 -0.113 0.000 0.968 462 R CB -0.420 29.479 30.300 -0.669 0.000 0.861 462 R HN 0.301 nan 8.270 nan 0.000 0.440 463 G N 0.412 109.183 108.800 -0.048 0.000 2.535 463 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 463 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 463 G C 1.019 175.934 174.900 0.025 0.000 1.122 463 G CA -0.031 45.053 45.100 -0.027 0.000 0.769 463 G HN 0.181 nan 8.290 nan 0.000 0.549 464 R N 0.003 120.546 120.500 0.071 0.000 2.328 464 R HA 0.116 4.456 4.340 -0.000 0.000 0.200 464 R C 0.545 176.916 176.300 0.118 0.000 0.983 464 R CA 0.179 56.330 56.100 0.084 0.000 1.062 464 R CB -0.862 29.448 30.300 0.016 0.000 0.956 464 R HN 0.307 nan 8.270 nan 0.000 0.479 465 T N -1.201 113.405 114.554 0.086 0.000 2.864 465 T HA 0.264 4.613 4.350 -0.000 0.000 0.299 465 T C -0.461 174.243 174.700 0.008 0.000 1.166 465 T CA 0.299 62.463 62.100 0.107 0.000 1.007 465 T CB 1.085 70.033 68.868 0.132 0.000 1.219 465 T HN 0.198 nan 8.240 nan 0.000 0.506 466 S N 1.496 117.204 115.700 0.014 0.000 3.695 466 S HA -0.155 4.315 4.470 -0.000 0.000 0.310 466 S C -0.290 174.295 174.600 -0.026 0.000 1.166 466 S CA 0.813 58.994 58.200 -0.033 0.000 0.882 466 S CB -2.116 61.004 63.200 -0.133 0.000 0.949 466 S HN 0.886 nan 8.310 nan 0.000 0.540 467 R N 0.890 121.391 120.500 0.002 0.000 2.204 467 R HA 0.522 4.862 4.340 -0.000 0.000 0.341 467 R C 1.513 177.816 176.300 0.005 0.000 1.035 467 R CA 0.069 56.174 56.100 0.009 0.000 0.887 467 R CB 0.614 30.921 30.300 0.011 0.000 1.114 467 R HN 1.199 nan 8.270 nan 0.000 0.473 468 G N 2.773 111.581 108.800 0.014 0.000 2.143 468 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.248 468 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.248 468 G C 0.012 174.916 174.900 0.007 0.000 0.991 468 G CA 0.805 45.910 45.100 0.009 0.000 0.689 468 G HN 0.703 nan 8.290 nan 0.000 0.522 469 R N -2.690 117.817 120.500 0.012 0.000 2.855 469 R HA 0.690 5.030 4.340 -0.000 0.000 0.274 469 R C -0.527 175.784 176.300 0.017 0.000 0.997 469 R CA -0.922 55.186 56.100 0.012 0.000 0.856 469 R CB 0.589 30.891 30.300 0.004 0.000 1.378 469 R HN 0.232 nan 8.270 nan 0.000 0.462 470 R N 0.201 120.714 120.500 0.021 0.000 2.297 470 R HA 0.548 4.887 4.340 -0.000 0.000 0.308 470 R C -0.498 175.819 176.300 0.028 0.000 1.029 470 R CA -0.008 56.107 56.100 0.025 0.000 0.929 470 R CB 1.288 31.608 30.300 0.032 0.000 1.046 470 R HN 0.753 nan 8.270 nan 0.000 0.461 471 G N 3.541 112.353 108.800 0.020 0.000 2.509 471 G HA2 0.513 4.473 3.960 -0.000 0.000 0.328 471 G HA3 0.513 4.473 3.960 -0.000 0.000 0.328 471 G C -0.918 174.024 174.900 0.070 0.000 1.194 471 G CA -0.651 44.476 45.100 0.045 0.000 0.967 471 G HN 0.427 nan 8.290 nan 0.000 0.488 472 I N 0.161 120.791 120.570 0.100 0.000 2.474 472 I HA 0.342 4.512 4.170 -0.000 0.000 0.294 472 I C -1.417 174.808 176.117 0.180 0.000 1.005 472 I CA -1.105 60.260 61.300 0.109 0.000 1.113 472 I CB 1.664 39.696 38.000 0.053 0.000 1.289 472 I HN 0.512 nan 8.210 nan 0.000 0.436 473 Y N 6.115 126.451 120.300 0.060 0.000 2.327 473 Y HA 0.509 5.059 4.550 -0.000 0.000 0.325 473 Y C -0.628 175.358 175.900 0.143 0.000 0.999 473 Y CA -0.729 57.434 58.100 0.105 0.000 1.195 473 Y CB 1.038 39.574 38.460 0.126 0.000 1.132 473 Y HN 0.517 nan 8.280 nan 0.000 0.455 474 R N 6.261 126.543 120.500 -0.363 0.000 2.460 474 R HA 0.608 4.948 4.340 -0.000 0.000 0.303 474 R C -1.476 174.526 176.300 -0.496 0.000 0.968 474 R CA -0.738 55.123 56.100 -0.398 0.000 0.889 474 R CB 1.412 31.530 30.300 -0.304 0.000 1.123 474 R HN 0.596 nan 8.270 nan 0.000 0.455 475 F N -1.289 118.462 119.950 -0.332 0.000 2.603 475 F HA 0.459 4.986 4.527 -0.000 0.000 0.317 475 F C 0.677 176.464 175.800 -0.021 0.000 1.066 475 F CA -1.258 56.618 58.000 -0.207 0.000 0.941 475 F CB 0.689 39.604 39.000 -0.143 0.000 1.291 475 F HN 0.219 nan 8.300 nan 0.000 0.472 476 V N -2.247 117.798 119.914 0.218 0.000 2.992 476 V HA 0.311 4.431 4.120 -0.000 0.000 0.250 476 V C 0.123 176.363 176.094 0.243 0.000 1.090 476 V CA 0.969 63.367 62.300 0.163 0.000 1.101 476 V CB -0.219 31.675 31.823 0.118 0.000 0.743 476 V HN 0.814 nan 8.190 nan 0.000 0.468 477 T N 2.358 117.125 114.554 0.355 0.000 2.881 477 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 477 T C -2.107 172.714 174.700 0.201 0.000 1.000 477 T CA -0.589 61.671 62.100 0.266 0.000 0.978 477 T CB 2.533 71.465 68.868 0.106 0.000 0.997 477 T HN 0.122 nan 8.240 nan 0.000 0.443 478 P HA 0.104 nan 4.420 nan 0.000 0.216 478 P C 0.932 178.153 177.300 -0.131 0.000 1.154 478 P CA 0.355 63.335 63.100 -0.200 0.000 0.857 478 P CB -0.089 31.599 31.700 -0.020 0.000 0.787 479 G N 1.077 109.854 108.800 -0.038 0.000 2.432 479 G HA2 0.264 4.224 3.960 -0.000 0.000 0.239 479 G HA3 0.264 4.224 3.960 -0.000 0.000 0.239 479 G C -0.502 174.377 174.900 -0.035 0.000 1.291 479 G CA -0.031 45.049 45.100 -0.032 0.000 0.863 479 G HN 0.344 nan 8.290 nan 0.000 0.560 480 E N 0.949 121.125 120.200 -0.039 0.000 2.408 480 E HA 0.520 4.870 4.350 -0.000 0.000 0.275 480 E C -0.692 175.892 176.600 -0.026 0.000 0.935 480 E CA -1.112 55.267 56.400 -0.034 0.000 0.775 480 E CB 1.799 31.469 29.700 -0.049 0.000 1.277 480 E HN 0.412 nan 8.360 nan 0.000 0.455 481 R N 1.464 121.953 120.500 -0.018 0.000 2.390 481 R HA 0.302 4.642 4.340 -0.000 0.000 0.291 481 R C -2.218 174.074 176.300 -0.013 0.000 1.070 481 R CA -1.696 54.397 56.100 -0.011 0.000 1.014 481 R CB 0.285 30.583 30.300 -0.002 0.000 1.007 481 R HN 0.365 nan 8.270 nan 0.000 0.466 482 P HA -0.066 nan 4.420 nan 0.000 0.271 482 P C -0.217 177.082 177.300 -0.001 0.000 1.233 482 P CA -0.069 63.022 63.100 -0.015 0.000 0.789 482 P CB 0.622 32.313 31.700 -0.016 0.000 0.951 483 S N 0.062 115.761 115.700 -0.001 0.000 2.633 483 S HA 0.431 4.901 4.470 -0.000 0.000 0.257 483 S C 0.946 175.576 174.600 0.050 0.000 1.265 483 S CA 0.173 58.389 58.200 0.027 0.000 0.980 483 S CB -0.761 62.453 63.200 0.024 0.000 1.017 483 S HN 0.948 nan 8.310 nan 0.000 0.577 484 G N 0.016 108.872 108.800 0.093 0.000 2.256 484 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.272 484 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.272 484 G C -0.324 174.670 174.900 0.156 0.000 1.076 484 G CA 0.434 45.611 45.100 0.129 0.000 0.882 484 G HN 0.707 nan 8.290 nan 0.000 0.497 485 M N -0.767 118.931 119.600 0.163 0.000 2.393 485 M HA 0.712 5.192 4.480 -0.000 0.000 0.299 485 M C -0.305 176.141 176.300 0.244 0.000 1.103 485 M CA -0.899 54.484 55.300 0.138 0.000 0.910 485 M CB 2.163 34.791 32.600 0.047 0.000 1.659 485 M HN 0.388 nan 8.290 nan 0.000 0.445 486 F N -0.978 118.985 119.950 0.021 0.000 2.613 486 F HA 0.747 5.274 4.527 0.000 0.000 0.314 486 F C -0.698 175.116 175.800 0.022 0.000 1.075 486 F CA -1.264 56.744 58.000 0.012 0.000 0.945 486 F CB 0.771 39.768 39.000 -0.006 0.000 1.310 486 F HN 0.499 nan 8.300 nan 0.000 0.467 487 D N 0.435 120.978 120.400 0.239 0.000 2.344 487 D HA 0.177 4.817 4.640 -0.000 0.000 0.244 487 D C 1.216 177.631 176.300 0.191 0.000 1.134 487 D CA 0.209 54.295 54.000 0.143 0.000 0.930 487 D CB 1.815 42.698 40.800 0.140 0.000 1.175 487 D HN 0.687 nan 8.370 nan 0.000 0.437 488 S N 0.699 116.512 115.700 0.189 0.000 2.399 488 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 488 S C 1.872 176.689 174.600 0.361 0.000 1.022 488 S CA 1.656 60.080 58.200 0.372 0.000 0.983 488 S CB -0.492 63.089 63.200 0.634 0.000 0.803 488 S HN 0.559 nan 8.310 nan 0.000 0.480 489 S N 0.546 116.383 115.700 0.229 0.000 2.469 489 S HA -0.041 4.429 4.470 -0.000 0.000 0.238 489 S C 1.655 176.302 174.600 0.077 0.000 0.998 489 S CA 1.132 59.388 58.200 0.093 0.000 0.957 489 S CB -0.636 62.653 63.200 0.149 0.000 0.764 489 S HN 0.390 nan 8.310 nan 0.000 0.514 490 V N 1.707 121.692 119.914 0.120 0.000 2.591 490 V HA 0.003 4.123 4.120 -0.000 0.000 0.249 490 V C 2.431 178.503 176.094 -0.037 0.000 1.053 490 V CA 1.136 63.453 62.300 0.029 0.000 1.068 490 V CB -0.832 31.018 31.823 0.046 0.000 0.689 490 V HN 0.455 nan 8.190 nan 0.000 0.462 491 L N -0.393 120.860 121.223 0.049 0.000 2.017 491 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 491 L C 2.737 179.478 176.870 -0.217 0.000 1.073 491 L CA 1.886 56.739 54.840 0.021 0.000 0.745 491 L CB -0.810 41.421 42.059 0.285 0.000 0.894 491 L HN 0.492 nan 8.230 nan 0.000 0.432 492 C N 0.415 119.303 119.300 -0.687 0.000 2.413 492 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 492 C C 2.676 177.587 174.990 -0.132 0.000 1.236 492 C CA 1.240 59.764 59.018 -0.825 0.000 1.735 492 C CB -0.679 26.266 27.740 -1.324 0.000 2.031 492 C HN 0.506 nan 8.230 nan 0.000 0.474 493 E N -0.832 119.352 120.200 -0.026 0.000 2.160 493 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 493 E C 2.192 178.671 176.600 -0.203 0.000 0.991 493 E CA 1.703 58.000 56.400 -0.172 0.000 0.810 493 E CB -0.122 29.367 29.700 -0.351 0.000 0.742 493 E HN 0.786 nan 8.360 nan 0.000 0.466 494 C N -0.338 118.814 119.300 -0.246 0.000 2.466 494 C HA -0.084 4.376 4.460 -0.000 0.000 0.278 494 C C 2.299 177.036 174.990 -0.422 0.000 1.288 494 C CA 0.193 59.019 59.018 -0.319 0.000 1.722 494 C CB -0.972 26.530 27.740 -0.396 0.000 2.017 494 C HN 0.473 nan 8.230 nan 0.000 0.488 495 Y N 0.892 120.898 120.300 -0.489 0.000 2.220 495 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 495 Y C 2.437 177.792 175.900 -0.908 0.000 1.129 495 Y CA 1.815 59.424 58.100 -0.818 0.000 1.161 495 Y CB -0.593 37.037 38.460 -1.384 0.000 0.997 495 Y HN 0.362 nan 8.280 nan 0.000 0.522 496 D N 0.124 120.186 120.400 -0.562 0.000 2.133 496 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 496 D C 2.189 178.491 176.300 0.002 0.000 0.997 496 D CA 1.480 55.477 54.000 -0.005 0.000 0.840 496 D CB 0.034 41.049 40.800 0.358 0.000 0.947 496 D HN 0.357 nan 8.370 nan 0.000 0.452 497 A N 0.473 123.288 122.820 -0.009 0.000 1.930 497 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 497 A C 2.407 180.034 177.584 0.071 0.000 1.175 497 A CA 1.882 53.992 52.037 0.122 0.000 0.627 497 A CB -0.989 18.097 19.000 0.143 0.000 0.815 497 A HN 0.367 nan 8.150 nan 0.000 0.443 498 G N -1.102 107.715 108.800 0.028 0.000 2.432 498 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 498 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 498 G C 1.489 176.368 174.900 -0.034 0.000 1.135 498 G CA 1.358 46.507 45.100 0.081 0.000 0.767 498 G HN 0.517 nan 8.290 nan 0.000 0.550 499 C N 0.331 119.526 119.300 -0.176 0.000 2.485 499 C HA 0.415 4.875 4.460 -0.000 0.000 0.278 499 C C 3.405 178.310 174.990 -0.141 0.000 1.356 499 C CA 0.607 59.450 59.018 -0.290 0.000 1.747 499 C CB -0.480 26.768 27.740 -0.819 0.000 2.001 499 C HN 0.546 nan 8.230 nan 0.000 0.501 500 A N -1.022 121.740 122.820 -0.097 0.000 1.935 500 A HA 0.014 4.334 4.320 -0.000 0.000 0.214 500 A C 1.590 178.853 177.584 -0.535 0.000 1.178 500 A CA 1.009 52.915 52.037 -0.217 0.000 0.640 500 A CB -0.408 18.416 19.000 -0.295 0.000 0.825 500 A HN 0.738 nan 8.150 nan 0.000 0.447 501 W N -3.268 117.817 121.300 -0.358 0.000 2.968 501 W HA 0.282 4.941 4.660 -0.000 0.000 0.253 501 W C 0.967 177.185 176.519 -0.502 0.000 1.150 501 W CA -0.051 56.971 57.345 -0.540 0.000 1.463 501 W CB 0.042 28.944 29.460 -0.929 0.000 0.906 501 W HN 0.270 nan 8.180 nan 0.000 0.650 502 Y N 1.242 121.656 120.300 0.190 0.000 2.493 502 Y HA 0.218 4.768 4.550 -0.000 0.000 0.275 502 Y C 0.299 176.219 175.900 0.033 0.000 1.183 502 Y CA -0.831 57.320 58.100 0.085 0.000 1.258 502 Y CB -1.191 37.291 38.460 0.037 0.000 1.108 502 Y HN 0.012 nan 8.280 nan 0.000 0.521 503 E N 0.694 120.956 120.200 0.103 0.000 2.228 503 E HA -0.224 4.126 4.350 -0.000 0.000 0.213 503 E C -1.014 175.623 176.600 0.062 0.000 1.282 503 E CA 0.252 56.690 56.400 0.064 0.000 0.707 503 E CB -1.751 27.986 29.700 0.061 0.000 1.150 503 E HN 0.447 nan 8.360 nan 0.000 0.362 504 L N 0.963 122.219 121.223 0.054 0.000 2.333 504 L HA 0.337 4.677 4.340 -0.000 0.000 0.280 504 L C 0.990 177.865 176.870 0.008 0.000 1.004 504 L CA -0.849 54.012 54.840 0.034 0.000 0.820 504 L CB 1.689 43.773 42.059 0.042 0.000 1.247 504 L HN 0.109 nan 8.230 nan 0.000 0.416 505 T N -0.605 113.960 114.554 0.019 0.000 2.898 505 T HA 0.164 4.514 4.350 -0.000 0.000 0.301 505 T C -1.917 172.816 174.700 0.054 0.000 1.049 505 T CA -1.405 60.711 62.100 0.027 0.000 1.095 505 T CB 0.999 69.888 68.868 0.035 0.000 0.976 505 T HN 0.331 nan 8.240 nan 0.000 0.539 506 P HA -0.099 nan 4.420 nan 0.000 0.217 506 P C 1.568 179.013 177.300 0.241 0.000 1.148 506 P CA 1.445 64.674 63.100 0.215 0.000 0.828 506 P CB -0.217 31.577 31.700 0.157 0.000 0.783 507 A N -0.361 122.540 122.820 0.134 0.000 1.898 507 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 507 A C 2.148 179.785 177.584 0.089 0.000 1.181 507 A CA 1.531 53.636 52.037 0.114 0.000 0.620 507 A CB -1.053 17.991 19.000 0.074 0.000 0.819 507 A HN 0.161 nan 8.150 nan 0.000 0.442 508 E N -0.776 119.458 120.200 0.057 0.000 2.051 508 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 508 E C 2.098 178.697 176.600 -0.003 0.000 0.991 508 E CA 1.597 58.011 56.400 0.024 0.000 0.799 508 E CB -0.312 29.395 29.700 0.012 0.000 0.748 508 E HN 0.574 nan 8.360 nan 0.000 0.449 509 T N 0.626 115.163 114.554 -0.030 0.000 2.635 509 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 509 T C 2.122 176.736 174.700 -0.143 0.000 1.040 509 T CA 1.572 63.565 62.100 -0.178 0.000 1.156 509 T CB -0.317 68.295 68.868 -0.427 0.000 0.863 509 T HN 0.066 nan 8.240 nan 0.000 0.430 510 S N 0.776 116.502 115.700 0.042 0.000 2.365 510 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 510 S C 2.332 176.976 174.600 0.074 0.000 1.039 510 S CA 1.190 59.472 58.200 0.137 0.000 1.033 510 S CB -0.663 62.679 63.200 0.237 0.000 0.887 510 S HN 0.316 nan 8.310 nan 0.000 0.447 511 V N 1.960 121.906 119.914 0.053 0.000 2.324 511 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 511 V C 2.451 178.563 176.094 0.031 0.000 1.060 511 V CA 1.865 64.190 62.300 0.041 0.000 1.042 511 V CB -0.690 31.149 31.823 0.027 0.000 0.650 511 V HN 0.394 nan 8.190 nan 0.000 0.450 512 R N -0.408 120.093 120.500 0.002 0.000 2.066 512 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 512 R C 2.286 178.596 176.300 0.016 0.000 1.131 512 R CA 1.272 57.371 56.100 -0.003 0.000 0.955 512 R CB -0.377 29.893 30.300 -0.050 0.000 0.851 512 R HN 0.408 nan 8.270 nan 0.000 0.432 513 L N 0.225 121.435 121.223 -0.023 0.000 2.201 513 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 513 L C 2.550 179.497 176.870 0.127 0.000 1.105 513 L CA 0.779 55.623 54.840 0.007 0.000 0.775 513 L CB -0.237 41.785 42.059 -0.061 0.000 0.913 513 L HN 0.081 nan 8.230 nan 0.000 0.440 514 R N 1.016 121.582 120.500 0.110 0.000 2.090 514 R HA -0.057 4.283 4.340 -0.000 0.000 0.228 514 R C 2.216 178.590 176.300 0.122 0.000 1.110 514 R CA 1.535 57.708 56.100 0.121 0.000 0.973 514 R CB -0.572 29.785 30.300 0.094 0.000 0.869 514 R HN 0.238 nan 8.270 nan 0.000 0.440 515 A N -0.687 122.199 122.820 0.109 0.000 2.019 515 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 515 A C 2.054 179.717 177.584 0.133 0.000 1.164 515 A CA 1.449 53.544 52.037 0.097 0.000 0.644 515 A CB -0.812 18.236 19.000 0.079 0.000 0.805 515 A HN 0.585 nan 8.150 nan 0.000 0.449 516 Y N -0.048 120.273 120.300 0.035 0.000 2.337 516 Y HA 0.079 4.629 4.550 -0.000 0.000 0.293 516 Y C 1.777 177.719 175.900 0.070 0.000 1.123 516 Y CA 1.280 59.407 58.100 0.045 0.000 1.201 516 Y CB -0.030 38.449 38.460 0.031 0.000 1.011 516 Y HN 0.193 nan 8.280 nan 0.000 0.545 517 L N -0.105 121.284 121.223 0.276 0.000 2.341 517 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 517 L C 1.171 178.089 176.870 0.080 0.000 1.115 517 L CA 0.671 55.623 54.840 0.186 0.000 0.820 517 L CB -0.331 41.837 42.059 0.182 0.000 0.944 517 L HN 0.166 nan 8.230 nan 0.000 0.452 518 N N -1.042 117.698 118.700 0.066 0.000 2.422 518 N HA -0.024 4.716 4.740 -0.000 0.000 0.181 518 N C 0.250 175.773 175.510 0.022 0.000 1.080 518 N CA 0.398 53.473 53.050 0.042 0.000 0.893 518 N CB 0.168 38.682 38.487 0.045 0.000 0.973 518 N HN 0.052 nan 8.380 nan 0.000 0.456 519 T N 3.784 118.335 114.554 -0.005 0.000 2.723 519 T HA 0.231 4.581 4.350 -0.000 0.000 0.297 519 T C -2.424 172.264 174.700 -0.019 0.000 0.925 519 T CA -1.177 60.912 62.100 -0.018 0.000 1.030 519 T CB 1.420 70.251 68.868 -0.061 0.000 0.905 519 T HN 0.084 nan 8.240 nan 0.000 0.502 520 P HA 0.343 nan 4.420 nan 0.000 0.275 520 P C 0.856 178.210 177.300 0.091 0.000 1.228 520 P CA 0.019 63.142 63.100 0.039 0.000 0.786 520 P CB 0.935 32.659 31.700 0.041 0.000 0.927 521 G N 0.915 109.714 108.800 -0.002 0.000 2.179 521 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 521 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 521 G C -0.211 174.695 174.900 0.010 0.000 0.990 521 G CA -0.285 44.761 45.100 -0.091 0.000 0.646 521 G HN 0.460 nan 8.290 nan 0.000 0.517 522 L N 0.580 121.791 121.223 -0.021 0.000 2.313 522 L HA 0.590 4.930 4.340 -0.000 0.000 0.268 522 L C -1.923 174.957 176.870 0.017 0.000 1.010 522 L CA -2.579 52.216 54.840 -0.075 0.000 0.814 522 L CB 1.409 43.216 42.059 -0.420 0.000 1.304 522 L HN -0.168 nan 8.230 nan 0.000 0.441 523 P HA 0.008 nan 4.420 nan 0.000 0.267 523 P C -1.017 176.519 177.300 0.392 0.000 1.201 523 P CA -0.096 63.192 63.100 0.313 0.000 0.775 523 P CB 0.502 32.461 31.700 0.432 0.000 0.854 524 V N -0.442 119.602 119.914 0.216 0.000 3.103 524 V HA 0.872 4.992 4.120 -0.000 0.000 0.318 524 V C -0.510 175.323 176.094 -0.436 0.000 1.114 524 V CA -0.754 61.542 62.300 -0.006 0.000 1.020 524 V CB 1.832 33.639 31.823 -0.028 0.000 1.085 524 V HN 0.845 nan 8.190 nan 0.000 0.446 525 C N 1.192 120.195 119.300 -0.494 0.000 3.312 525 C HA 0.571 5.031 4.460 -0.000 0.000 0.332 525 C C -0.504 174.275 174.990 -0.352 0.000 1.340 525 C CA -0.294 58.330 59.018 -0.658 0.000 1.265 525 C CB 1.564 28.501 27.740 -1.339 0.000 1.563 525 C HN 1.306 nan 8.230 nan 0.000 0.471 526 Q N 1.945 121.539 119.800 -0.344 0.000 2.361 526 Q HA 0.211 4.551 4.340 -0.000 0.000 0.276 526 Q C -0.204 175.602 176.000 -0.324 0.000 1.022 526 Q CA 0.864 56.457 55.803 -0.350 0.000 0.898 526 Q CB 0.589 29.012 28.738 -0.526 0.000 1.246 526 Q HN 0.646 nan 8.270 nan 0.000 0.410 527 D N 2.664 122.982 120.400 -0.137 0.000 2.359 527 D HA 0.019 4.659 4.640 -0.000 0.000 0.250 527 D C -0.636 175.781 176.300 0.196 0.000 1.264 527 D CA 0.386 54.406 54.000 0.033 0.000 0.911 527 D CB 0.074 40.912 40.800 0.064 0.000 1.056 527 D HN 0.714 nan 8.370 nan 0.000 0.499 528 H N 3.594 122.769 119.070 0.176 0.000 2.575 528 H HA 0.158 4.714 4.556 -0.000 0.000 0.256 528 H C 1.545 177.052 175.328 0.297 0.000 1.162 528 H CA -0.345 55.809 56.048 0.177 0.000 0.969 528 H CB 0.981 30.878 29.762 0.225 0.000 1.796 528 H HN 0.281 nan 8.280 nan 0.000 0.607 529 L N 0.193 121.652 121.223 0.392 0.000 1.994 529 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 529 L C 2.387 179.401 176.870 0.240 0.000 1.071 529 L CA 1.581 56.657 54.840 0.393 0.000 0.745 529 L CB -0.277 41.967 42.059 0.308 0.000 0.892 529 L HN 0.452 nan 8.230 nan 0.000 0.431 530 E N -0.232 120.065 120.200 0.161 0.000 2.058 530 E HA -0.276 4.074 4.350 -0.000 0.000 0.194 530 E C 2.054 178.664 176.600 0.016 0.000 0.997 530 E CA 1.667 58.114 56.400 0.079 0.000 0.801 530 E CB -0.144 29.592 29.700 0.060 0.000 0.746 530 E HN 0.317 nan 8.360 nan 0.000 0.450 531 F N 0.118 119.969 119.950 -0.166 0.000 2.026 531 F HA -0.236 4.291 4.527 -0.000 0.000 0.296 531 F C 1.799 177.422 175.800 -0.295 0.000 1.133 531 F CA 1.888 59.684 58.000 -0.339 0.000 1.188 531 F CB -0.875 37.747 39.000 -0.629 0.000 0.968 531 F HN 0.093 nan 8.300 nan 0.000 0.476 532 W N 0.877 121.968 121.300 -0.349 0.000 2.342 532 W HA -0.170 4.490 4.660 0.000 0.000 0.297 532 W C 2.658 178.758 176.519 -0.699 0.000 1.213 532 W CA 1.289 58.306 57.345 -0.547 0.000 1.251 532 W CB -0.632 28.641 29.460 -0.312 0.000 1.136 532 W HN 0.194 nan 8.180 nan 0.000 0.526 533 E N 0.802 120.672 120.200 -0.549 0.000 2.023 533 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 533 E C 2.291 178.814 176.600 -0.127 0.000 1.003 533 E CA 2.428 58.590 56.400 -0.397 0.000 0.809 533 E CB -0.382 29.264 29.700 -0.091 0.000 0.755 533 E HN 0.199 nan 8.360 nan 0.000 0.449 534 S N -0.212 115.416 115.700 -0.120 0.000 2.419 534 S HA -0.134 4.335 4.470 -0.000 0.000 0.235 534 S C 2.044 176.653 174.600 0.016 0.000 1.019 534 S CA 1.259 59.433 58.200 -0.043 0.000 0.982 534 S CB -0.405 62.736 63.200 -0.098 0.000 0.789 534 S HN 0.172 nan 8.310 nan 0.000 0.490 535 V N 0.602 120.435 119.914 -0.135 0.000 2.283 535 V HA -0.035 4.085 4.120 -0.000 0.000 0.243 535 V C 2.192 178.280 176.094 -0.009 0.000 1.039 535 V CA 1.707 63.959 62.300 -0.080 0.000 1.016 535 V CB -0.958 30.704 31.823 -0.268 0.000 0.650 535 V HN 0.459 nan 8.190 nan 0.000 0.449 536 F N 0.709 120.622 119.950 -0.062 0.000 2.325 536 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 536 F C 2.543 178.293 175.800 -0.084 0.000 1.090 536 F CA 1.551 59.512 58.000 -0.065 0.000 1.392 536 F CB -1.119 37.825 39.000 -0.092 0.000 1.053 536 F HN 0.086 nan 8.300 nan 0.000 0.521 537 T N -0.859 113.761 114.554 0.109 0.000 2.788 537 T HA -0.154 4.195 4.350 -0.000 0.000 0.268 537 T C 2.303 176.957 174.700 -0.078 0.000 1.044 537 T CA 1.459 63.585 62.100 0.043 0.000 1.139 537 T CB -0.883 68.032 68.868 0.079 0.000 0.867 537 T HN 0.429 nan 8.240 nan 0.000 0.454 538 G N 0.830 109.529 108.800 -0.169 0.000 2.744 538 G HA2 0.118 4.078 3.960 -0.000 0.000 0.211 538 G HA3 0.118 4.078 3.960 -0.000 0.000 0.211 538 G C 0.576 175.186 174.900 -0.483 0.000 1.143 538 G CA -0.076 44.611 45.100 -0.689 0.000 0.788 538 G HN 0.456 nan 8.290 nan 0.000 0.534 539 L N 3.178 124.174 121.223 -0.379 0.000 2.466 539 L HA 0.244 4.584 4.340 -0.000 0.000 0.248 539 L C 0.582 177.267 176.870 -0.308 0.000 1.240 539 L CA -0.521 53.889 54.840 -0.716 0.000 1.180 539 L CB -0.418 41.155 42.059 -0.809 0.000 1.413 539 L HN 0.070 nan 8.230 nan 0.000 0.406 540 T N -3.302 111.203 114.554 -0.082 0.000 2.927 540 T HA 0.301 4.651 4.350 -0.000 0.000 0.281 540 T C 0.427 175.233 174.700 0.176 0.000 0.998 540 T CA -0.619 61.454 62.100 -0.045 0.000 1.019 540 T CB 0.993 69.685 68.868 -0.293 0.000 1.061 540 T HN 0.504 nan 8.240 nan 0.000 0.518 541 H N -0.864 118.343 119.070 0.229 0.000 2.680 541 H HA -0.133 4.423 4.556 -0.000 0.000 0.328 541 H C -0.182 175.261 175.328 0.192 0.000 1.139 541 H CA 0.214 56.366 56.048 0.173 0.000 1.124 541 H CB -1.479 28.351 29.762 0.115 0.000 1.584 541 H HN 0.713 nan 8.280 nan 0.000 0.410 542 I N 0.977 121.722 120.570 0.291 0.000 2.581 542 I HA 0.037 4.207 4.170 -0.000 0.000 0.288 542 I C 0.820 176.990 176.117 0.088 0.000 1.047 542 I CA -0.224 61.185 61.300 0.181 0.000 1.374 542 I CB 0.749 38.819 38.000 0.115 0.000 1.423 542 I HN 0.229 nan 8.210 nan 0.000 0.549 543 D N 5.074 125.508 120.400 0.057 0.000 2.382 543 D HA 0.167 4.807 4.640 -0.000 0.000 0.259 543 D C 0.903 177.216 176.300 0.022 0.000 1.224 543 D CA 0.497 54.511 54.000 0.023 0.000 0.894 543 D CB 1.439 42.245 40.800 0.010 0.000 1.127 543 D HN 0.599 nan 8.370 nan 0.000 0.487 544 A N 4.575 127.393 122.820 -0.003 0.000 1.877 544 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 544 A C 2.075 179.644 177.584 -0.025 0.000 1.186 544 A CA 1.291 53.323 52.037 -0.008 0.000 0.620 544 A CB -0.737 18.256 19.000 -0.011 0.000 0.822 544 A HN 0.858 nan 8.150 nan 0.000 0.443 545 H N -1.342 117.647 119.070 -0.135 0.000 2.353 545 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 545 H C 1.825 177.127 175.328 -0.043 0.000 1.090 545 H CA 1.795 57.762 56.048 -0.135 0.000 1.327 545 H CB -0.280 29.344 29.762 -0.230 0.000 1.383 545 H HN 0.438 nan 8.280 nan 0.000 0.508 546 F N 0.367 120.406 119.950 0.149 0.000 2.102 546 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 546 F C 2.651 178.461 175.800 0.016 0.000 1.105 546 F CA 0.731 58.784 58.000 0.090 0.000 1.239 546 F CB -1.173 37.848 39.000 0.034 0.000 0.991 546 F HN 0.150 nan 8.300 nan 0.000 0.474 547 L N -0.446 120.875 121.223 0.162 0.000 1.989 547 L HA -0.209 4.130 4.340 -0.000 0.000 0.211 547 L C 2.593 179.428 176.870 -0.059 0.000 1.071 547 L CA 2.091 56.936 54.840 0.009 0.000 0.749 547 L CB -1.352 40.678 42.059 -0.047 0.000 0.890 547 L HN 0.136 nan 8.230 nan 0.000 0.431 548 S N -1.364 114.288 115.700 -0.080 0.000 2.400 548 S HA -0.255 4.215 4.470 -0.000 0.000 0.232 548 S C 1.956 176.508 174.600 -0.080 0.000 1.025 548 S CA 1.629 59.745 58.200 -0.140 0.000 0.993 548 S CB -0.220 62.864 63.200 -0.195 0.000 0.808 548 S HN 0.668 nan 8.310 nan 0.000 0.478 549 Q N -0.268 119.540 119.800 0.013 0.000 2.079 549 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 549 Q C 2.480 178.519 176.000 0.066 0.000 0.974 549 Q CA 1.845 57.699 55.803 0.085 0.000 0.840 549 Q CB -0.362 28.512 28.738 0.226 0.000 0.898 549 Q HN 0.856 nan 8.270 nan 0.000 0.430 550 T N -1.238 113.346 114.554 0.051 0.000 2.857 550 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 550 T C 1.640 176.356 174.700 0.027 0.000 1.048 550 T CA 0.727 62.849 62.100 0.035 0.000 1.139 550 T CB -0.014 68.873 68.868 0.032 0.000 0.874 550 T HN 0.072 nan 8.240 nan 0.000 0.455 551 K N 1.603 121.954 120.400 -0.082 0.000 1.977 551 K HA -0.194 4.126 4.320 -0.000 0.000 0.218 551 K C 2.811 179.515 176.600 0.173 0.000 1.051 551 K CA 2.135 58.313 56.287 -0.183 0.000 0.953 551 K CB -0.292 31.751 32.500 -0.763 0.000 0.727 551 K HN 0.679 nan 8.250 nan 0.000 0.445 552 Q N 0.107 119.970 119.800 0.106 0.000 2.291 552 Q HA -0.080 4.260 4.340 -0.000 0.000 0.206 552 Q C 1.903 177.981 176.000 0.130 0.000 0.976 552 Q CA 1.272 57.175 55.803 0.167 0.000 0.875 552 Q CB -0.246 28.551 28.738 0.098 0.000 0.927 552 Q HN 0.277 nan 8.270 nan 0.000 0.450 553 A N 1.360 124.240 122.820 0.100 0.000 1.978 553 A HA 0.068 4.388 4.320 -0.000 0.000 0.220 553 A C 2.087 179.721 177.584 0.083 0.000 1.170 553 A CA 1.771 53.855 52.037 0.078 0.000 0.636 553 A CB -0.924 18.112 19.000 0.059 0.000 0.810 553 A HN 0.758 nan 8.150 nan 0.000 0.448 554 G N -1.290 107.585 108.800 0.125 0.000 2.241 554 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 554 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 554 G C -0.031 174.914 174.900 0.076 0.000 0.998 554 G CA 0.312 45.480 45.100 0.113 0.000 0.621 554 G HN 0.538 nan 8.290 nan 0.000 0.519 555 D N 1.374 121.806 120.400 0.054 0.000 2.362 555 D HA 0.183 4.823 4.640 -0.000 0.000 0.238 555 D C 0.827 177.145 176.300 0.031 0.000 1.212 555 D CA -0.107 53.906 54.000 0.023 0.000 0.902 555 D CB 0.266 41.060 40.800 -0.011 0.000 1.180 555 D HN 0.319 nan 8.370 nan 0.000 0.445 556 N N 0.246 118.947 118.700 0.001 0.000 2.415 556 N HA -0.023 4.717 4.740 -0.000 0.000 0.248 556 N C 0.248 175.794 175.510 0.061 0.000 1.271 556 N CA 0.059 53.058 53.050 -0.085 0.000 0.913 556 N CB 0.184 38.586 38.487 -0.142 0.000 1.129 556 N HN 0.337 nan 8.380 nan 0.000 0.444 557 F N -1.524 118.472 119.950 0.078 0.000 2.943 557 F HA -0.156 4.371 4.527 0.000 0.000 0.258 557 F C -1.069 174.808 175.800 0.129 0.000 0.995 557 F CA -0.222 57.847 58.000 0.114 0.000 0.896 557 F CB -1.629 37.420 39.000 0.081 0.000 0.821 557 F HN 0.523 nan 8.300 nan 0.000 0.828 558 P HA -0.265 nan 4.420 nan 0.000 0.218 558 P C 1.624 179.041 177.300 0.194 0.000 1.148 558 P CA 1.783 64.983 63.100 0.166 0.000 0.822 558 P CB -0.007 31.760 31.700 0.111 0.000 0.784 559 Y N 0.826 121.239 120.300 0.189 0.000 2.200 559 Y HA -0.100 4.449 4.550 -0.000 0.000 0.290 559 Y C 2.534 178.621 175.900 0.311 0.000 1.137 559 Y CA 1.416 59.657 58.100 0.236 0.000 1.163 559 Y CB -0.830 37.805 38.460 0.291 0.000 0.988 559 Y HN -0.249 nan 8.280 nan 0.000 0.518 560 L N -1.591 119.907 121.223 0.458 0.000 2.156 560 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 560 L C 2.202 179.330 176.870 0.430 0.000 1.095 560 L CA 0.634 55.710 54.840 0.392 0.000 0.770 560 L CB -0.655 41.471 42.059 0.112 0.000 0.914 560 L HN 0.096 nan 8.230 nan 0.000 0.439 561 V N 0.269 120.353 119.914 0.284 0.000 2.307 561 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 561 V C 2.764 178.998 176.094 0.232 0.000 1.045 561 V CA 1.793 64.211 62.300 0.196 0.000 1.024 561 V CB -0.662 31.102 31.823 -0.099 0.000 0.651 561 V HN 0.453 nan 8.190 nan 0.000 0.449 562 A N -1.380 121.509 122.820 0.115 0.000 1.933 562 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 562 A C 2.132 179.720 177.584 0.007 0.000 1.175 562 A CA 1.889 53.952 52.037 0.043 0.000 0.628 562 A CB -0.693 18.316 19.000 0.015 0.000 0.814 562 A HN 0.610 nan 8.150 nan 0.000 0.444 563 Y N -0.022 120.249 120.300 -0.048 0.000 2.220 563 Y HA -0.163 4.387 4.550 -0.000 0.000 0.291 563 Y C 2.602 178.480 175.900 -0.038 0.000 1.129 563 Y CA 2.096 60.168 58.100 -0.048 0.000 1.161 563 Y CB -0.220 38.234 38.460 -0.010 0.000 0.997 563 Y HN 0.437 nan 8.280 nan 0.000 0.522 564 Q N 0.386 120.241 119.800 0.090 0.000 2.170 564 Q HA -0.122 4.218 4.340 -0.000 0.000 0.203 564 Q C 2.075 177.903 176.000 -0.288 0.000 0.976 564 Q CA 1.781 57.499 55.803 -0.141 0.000 0.858 564 Q CB -0.475 28.252 28.738 -0.019 0.000 0.907 564 Q HN 0.462 nan 8.270 nan 0.000 0.433 565 A N -0.850 121.839 122.820 -0.219 0.000 1.897 565 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 565 A C 2.298 179.629 177.584 -0.421 0.000 1.181 565 A CA 1.649 53.416 52.037 -0.451 0.000 0.620 565 A CB -0.949 17.648 19.000 -0.671 0.000 0.821 565 A HN 0.455 nan 8.150 nan 0.000 0.443 566 T N -0.201 114.207 114.554 -0.243 0.000 2.684 566 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 566 T C 1.884 176.489 174.700 -0.159 0.000 1.036 566 T CA 1.722 63.806 62.100 -0.025 0.000 1.148 566 T CB -0.444 68.293 68.868 -0.219 0.000 0.863 566 T HN 0.122 nan 8.240 nan 0.000 0.436 567 V N 0.721 120.428 119.914 -0.346 0.000 2.332 567 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 567 V C 2.820 178.807 176.094 -0.178 0.000 1.055 567 V CA 1.513 63.644 62.300 -0.282 0.000 1.038 567 V CB -0.685 30.850 31.823 -0.481 0.000 0.651 567 V HN 0.637 nan 8.190 nan 0.000 0.450 568 C N -0.234 118.921 119.300 -0.241 0.000 2.442 568 C HA -0.134 4.326 4.460 -0.000 0.000 0.279 568 C C 3.082 178.014 174.990 -0.097 0.000 1.237 568 C CA 0.953 59.843 59.018 -0.212 0.000 1.722 568 C CB -1.362 26.178 27.740 -0.333 0.000 2.056 568 C HN 0.650 nan 8.230 nan 0.000 0.469 569 A N 0.368 123.164 122.820 -0.040 0.000 1.873 569 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 569 A C 2.120 179.729 177.584 0.043 0.000 1.193 569 A CA 2.047 54.127 52.037 0.070 0.000 0.629 569 A CB -0.653 18.511 19.000 0.274 0.000 0.826 569 A HN 0.638 nan 8.150 nan 0.000 0.447 570 R N -0.826 119.694 120.500 0.033 0.000 2.200 570 R HA -0.048 4.292 4.340 -0.000 0.000 0.234 570 R C 1.679 177.987 176.300 0.013 0.000 1.127 570 R CA 1.151 57.263 56.100 0.019 0.000 0.989 570 R CB -0.287 30.023 30.300 0.017 0.000 0.869 570 R HN 0.510 nan 8.270 nan 0.000 0.459 571 A N -0.499 122.326 122.820 0.009 0.000 2.430 571 A HA 0.089 4.409 4.320 -0.000 0.000 0.243 571 A C 0.105 177.689 177.584 -0.001 0.000 1.254 571 A CA -0.282 51.759 52.037 0.007 0.000 0.914 571 A CB 0.385 19.398 19.000 0.023 0.000 0.998 571 A HN 0.210 nan 8.150 nan 0.000 0.515 572 Q N -1.856 117.945 119.800 0.002 0.000 2.450 572 Q HA -0.260 4.080 4.340 -0.000 0.000 0.255 572 Q C 0.465 176.472 176.000 0.011 0.000 1.003 572 Q CA 0.983 56.792 55.803 0.010 0.000 1.097 572 Q CB -2.500 26.244 28.738 0.010 0.000 1.544 572 Q HN 1.017 nan 8.270 nan 0.000 0.531 573 A N 0.622 123.429 122.820 -0.022 0.000 2.279 573 A HA 0.699 5.018 4.320 -0.000 0.000 0.303 573 A C -2.189 175.340 177.584 -0.092 0.000 1.108 573 A CA -1.163 50.846 52.037 -0.047 0.000 0.830 573 A CB 0.698 19.645 19.000 -0.088 0.000 1.106 573 A HN -0.064 nan 8.150 nan 0.000 0.493 574 P HA 0.432 nan 4.420 nan 0.000 0.278 574 P C -2.579 174.416 177.300 -0.508 0.000 1.266 574 P CA -1.490 61.489 63.100 -0.202 0.000 0.807 574 P CB 0.118 31.796 31.700 -0.036 0.000 1.094 575 P HA 0.134 nan 4.420 nan 0.000 0.274 575 P C -1.939 174.762 177.300 -0.998 0.000 1.260 575 P CA -1.040 61.344 63.100 -1.194 0.000 0.793 575 P CB -0.760 30.027 31.700 -1.522 0.000 1.048 576 P HA -0.041 nan 4.420 nan 0.000 0.223 576 P C -0.041 177.028 177.300 -0.384 0.000 1.151 576 P CA 1.273 64.031 63.100 -0.570 0.000 0.787 576 P CB 0.154 31.598 31.700 -0.427 0.000 0.788 577 S N -3.511 111.900 115.700 -0.482 0.000 2.611 577 S HA 0.297 4.767 4.470 -0.000 0.000 0.268 577 S C -1.418 173.036 174.600 -0.244 0.000 1.156 577 S CA -0.873 57.213 58.200 -0.189 0.000 0.817 577 S CB -0.086 63.174 63.200 0.099 0.000 1.122 577 S HN -0.016 nan 8.310 nan 0.000 0.466 578 W N 1.459 122.844 121.300 0.142 0.000 3.086 578 W HA 0.355 5.015 4.660 -0.000 0.000 0.436 578 W C 0.615 177.239 176.519 0.175 0.000 0.939 578 W CA -0.489 56.950 57.345 0.156 0.000 2.108 578 W CB 0.291 29.799 29.460 0.079 0.000 1.093 578 W HN 0.706 nan 8.180 nan 0.000 0.783 579 D N 0.481 121.094 120.400 0.355 0.000 2.368 579 D HA -0.080 4.560 4.640 -0.000 0.000 0.240 579 D C 1.434 177.831 176.300 0.162 0.000 1.169 579 D CA 0.406 54.536 54.000 0.215 0.000 0.906 579 D CB 1.280 42.167 40.800 0.146 0.000 1.187 579 D HN 0.025 nan 8.370 nan 0.000 0.435 580 Q N 2.024 121.878 119.800 0.089 0.000 2.290 580 Q HA -0.243 4.097 4.340 -0.000 0.000 0.211 580 Q C 1.852 177.830 176.000 -0.037 0.000 0.991 580 Q CA 1.218 57.052 55.803 0.052 0.000 0.893 580 Q CB -0.294 28.461 28.738 0.028 0.000 0.913 580 Q HN 0.672 nan 8.270 nan 0.000 0.428 581 M N -0.921 118.565 119.600 -0.189 0.000 2.106 581 M HA -0.212 4.268 4.480 -0.000 0.000 0.259 581 M C 0.613 176.567 176.300 -0.576 0.000 1.068 581 M CA 1.826 56.829 55.300 -0.495 0.000 1.100 581 M CB -0.125 31.970 32.600 -0.841 0.000 1.351 581 M HN 0.233 nan 8.290 nan 0.000 0.404 582 W N 1.037 122.335 121.300 -0.003 0.000 3.391 582 W HA 0.169 4.829 4.660 0.000 0.000 0.372 582 W C 1.734 178.288 176.519 0.059 0.000 1.171 582 W CA -0.293 57.019 57.345 -0.056 0.000 1.862 582 W CB -0.365 28.962 29.460 -0.221 0.000 1.048 582 W HN 0.290 nan 8.180 nan 0.000 0.726 583 K N 0.414 120.938 120.400 0.207 0.000 2.218 583 K HA -0.260 4.060 4.320 -0.000 0.000 0.205 583 K C 1.699 178.431 176.600 0.221 0.000 1.046 583 K CA 1.861 58.282 56.287 0.222 0.000 0.933 583 K CB -1.102 31.480 32.500 0.136 0.000 0.728 583 K HN 0.384 nan 8.250 nan 0.000 0.454 584 C N -0.239 119.174 119.300 0.188 0.000 2.466 584 C HA 0.185 4.645 4.460 -0.000 0.000 0.283 584 C C 1.933 177.073 174.990 0.251 0.000 1.472 584 C CA -0.285 58.867 59.018 0.223 0.000 1.765 584 C CB -1.145 26.728 27.740 0.222 0.000 1.724 584 C HN 0.487 nan 8.230 nan 0.000 0.560 585 L N 1.763 123.132 121.223 0.243 0.000 2.693 585 L HA 0.057 4.397 4.340 -0.000 0.000 0.235 585 L C 2.666 179.810 176.870 0.456 0.000 1.127 585 L CA 0.847 55.862 54.840 0.290 0.000 0.914 585 L CB -0.257 41.884 42.059 0.136 0.000 1.193 585 L HN 0.537 nan 8.230 nan 0.000 0.502 586 T N -1.265 113.518 114.554 0.382 0.000 2.699 586 T HA -0.276 4.074 4.350 -0.000 0.000 0.268 586 T C 1.880 176.597 174.700 0.029 0.000 1.036 586 T CA 1.482 63.676 62.100 0.158 0.000 1.147 586 T CB -0.410 68.520 68.868 0.104 0.000 0.862 586 T HN 0.486 nan 8.240 nan 0.000 0.446 587 R N 1.370 121.919 120.500 0.080 0.000 2.237 587 R HA 0.165 4.505 4.340 -0.000 0.000 0.219 587 R C 1.919 178.238 176.300 0.031 0.000 1.080 587 R CA 0.932 57.053 56.100 0.035 0.000 0.995 587 R CB -0.641 29.683 30.300 0.039 0.000 0.875 587 R HN 0.409 nan 8.270 nan 0.000 0.462 588 L N 0.356 121.631 121.223 0.086 0.000 2.640 588 L HA 0.213 4.553 4.340 -0.000 0.000 0.230 588 L C 2.109 179.025 176.870 0.076 0.000 1.123 588 L CA -0.133 54.756 54.840 0.081 0.000 0.900 588 L CB -0.044 42.096 42.059 0.134 0.000 1.146 588 L HN 0.096 nan 8.230 nan 0.000 0.484 589 K N 1.487 121.907 120.400 0.033 0.000 2.117 589 K HA -0.243 4.077 4.320 -0.000 0.000 0.215 589 K C -0.535 176.040 176.600 -0.042 0.000 1.053 589 K CA 2.236 58.469 56.287 -0.089 0.000 0.935 589 K CB -0.716 31.471 32.500 -0.521 0.000 0.719 589 K HN 0.175 nan 8.250 nan 0.000 0.460 590 P HA -0.148 nan 4.420 nan 0.000 0.214 590 P C 0.776 177.992 177.300 -0.139 0.000 1.163 590 P CA 2.085 65.128 63.100 -0.096 0.000 0.883 590 P CB -0.154 31.495 31.700 -0.084 0.000 0.788 591 T N -3.093 111.407 114.554 -0.091 0.000 3.439 591 T HA 0.174 4.524 4.350 -0.000 0.000 0.251 591 T C 0.354 175.009 174.700 -0.074 0.000 1.108 591 T CA 0.160 62.195 62.100 -0.107 0.000 0.982 591 T CB -1.154 67.683 68.868 -0.051 0.000 1.024 591 T HN -0.056 nan 8.240 nan 0.000 0.573 592 L N 1.562 122.766 121.223 -0.031 0.000 2.342 592 L HA 0.564 4.904 4.340 -0.000 0.000 0.276 592 L C -0.164 176.812 176.870 0.178 0.000 0.997 592 L CA -0.801 54.084 54.840 0.075 0.000 0.838 592 L CB 1.198 43.358 42.059 0.169 0.000 1.224 592 L HN 0.315 nan 8.230 nan 0.000 0.416 593 H N 1.204 120.294 119.070 0.034 0.000 2.907 593 H HA 0.716 5.272 4.556 -0.000 0.000 0.361 593 H C 0.143 175.470 175.328 -0.002 0.000 1.194 593 H CA -0.393 55.668 56.048 0.022 0.000 1.152 593 H CB 2.514 32.285 29.762 0.015 0.000 1.867 593 H HN 0.726 nan 8.280 nan 0.000 0.561 594 G N 1.056 109.897 108.800 0.067 0.000 2.795 594 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.664 594 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.664 594 G C -2.819 172.066 174.900 -0.025 0.000 1.381 594 G CA -0.858 44.243 45.100 0.003 0.000 0.853 594 G HN 0.477 nan 8.290 nan 0.000 0.545 595 P HA 0.275 nan 4.420 nan 0.000 0.270 595 P C 0.129 177.373 177.300 -0.095 0.000 1.223 595 P CA 0.276 63.335 63.100 -0.067 0.000 0.785 595 P CB 0.517 32.182 31.700 -0.058 0.000 0.923 596 T N 4.114 118.583 114.554 -0.141 0.000 2.749 596 T HA 0.253 4.603 4.350 -0.000 0.000 0.295 596 T C -1.954 172.631 174.700 -0.191 0.000 0.936 596 T CA -1.182 60.793 62.100 -0.209 0.000 1.060 596 T CB 0.119 68.804 68.868 -0.306 0.000 0.904 596 T HN 0.355 nan 8.240 nan 0.000 0.500 597 P HA 0.133 nan 4.420 nan 0.000 0.256 597 P C -0.307 176.831 177.300 -0.269 0.000 1.688 597 P CA -0.620 62.389 63.100 -0.152 0.000 1.162 597 P CB 0.010 31.673 31.700 -0.062 0.000 1.870 598 L N 3.879 124.955 121.223 -0.246 0.000 2.597 598 L HA 0.003 4.342 4.340 -0.000 0.000 0.271 598 L C 1.317 177.976 176.870 -0.352 0.000 1.157 598 L CA 0.506 55.162 54.840 -0.306 0.000 0.928 598 L CB -0.204 41.723 42.059 -0.220 0.000 1.216 598 L HN 0.269 nan 8.230 nan 0.000 0.481 599 L N 6.076 126.950 121.223 -0.581 0.000 2.307 599 L HA 0.092 4.432 4.340 -0.000 0.000 0.211 599 L C -0.497 175.955 176.870 -0.696 0.000 1.099 599 L CA 0.127 54.547 54.840 -0.699 0.000 0.816 599 L CB -0.254 41.157 42.059 -1.079 0.000 0.952 599 L HN 0.724 nan 8.230 nan 0.000 0.455 600 Y N -3.476 116.657 120.300 -0.278 0.000 2.851 600 Y HA 0.430 4.980 4.550 -0.000 0.000 0.359 600 Y C -0.945 174.774 175.900 -0.302 0.000 1.231 600 Y CA -2.276 55.528 58.100 -0.493 0.000 1.106 600 Y CB 0.362 38.169 38.460 -1.089 0.000 1.409 600 Y HN -0.242 nan 8.280 nan 0.000 0.454 601 R N 1.357 121.831 120.500 -0.044 0.000 2.265 601 R HA 0.628 4.967 4.340 -0.000 0.000 0.328 601 R C -0.809 175.560 176.300 0.115 0.000 0.969 601 R CA -0.525 55.605 56.100 0.049 0.000 0.832 601 R CB 0.893 31.203 30.300 0.017 0.000 1.139 601 R HN 0.718 nan 8.270 nan 0.000 0.457 602 L N 2.956 124.296 121.223 0.196 0.000 3.141 602 L HA 0.424 4.764 4.340 -0.000 0.000 0.263 602 L C 0.625 177.576 176.870 0.136 0.000 1.312 602 L CA -0.368 54.563 54.840 0.150 0.000 1.012 602 L CB 0.509 42.670 42.059 0.171 0.000 1.408 602 L HN 0.999 nan 8.230 nan 0.000 0.559 603 G N 0.154 109.028 108.800 0.123 0.000 2.250 603 G HA2 0.142 4.102 3.960 -0.000 0.000 0.252 603 G HA3 0.142 4.102 3.960 -0.000 0.000 0.252 603 G C -1.022 173.939 174.900 0.102 0.000 1.325 603 G CA -0.362 44.801 45.100 0.105 0.000 1.091 603 G HN 0.187 nan 8.290 nan 0.000 0.476 604 A N -0.620 122.258 122.820 0.097 0.000 2.492 604 A HA 0.562 4.882 4.320 -0.000 0.000 0.254 604 A C 0.214 177.846 177.584 0.080 0.000 1.091 604 A CA 0.320 52.404 52.037 0.078 0.000 0.768 604 A CB 0.429 19.472 19.000 0.070 0.000 1.028 604 A HN 1.660 nan 8.150 nan 0.000 0.498 605 V N 4.670 124.607 119.914 0.037 0.000 2.293 605 V HA 0.143 4.263 4.120 -0.000 0.000 0.275 605 V C 0.617 176.697 176.094 -0.022 0.000 1.021 605 V CA -0.103 62.191 62.300 -0.009 0.000 0.815 605 V CB 0.509 32.312 31.823 -0.034 0.000 1.025 605 V HN 1.139 nan 8.190 nan 0.000 0.448 606 Q N 2.503 122.285 119.800 -0.029 0.000 2.042 606 Q HA 0.089 4.429 4.340 -0.000 0.000 0.194 606 Q C 1.345 177.319 176.000 -0.043 0.000 0.978 606 Q CA 0.424 56.217 55.803 -0.018 0.000 0.828 606 Q CB -0.014 28.731 28.738 0.012 0.000 0.901 606 Q HN 0.763 nan 8.270 nan 0.000 0.461 607 N N 2.112 120.767 118.700 -0.075 0.000 2.226 607 N HA -0.119 4.621 4.740 -0.000 0.000 0.232 607 N C -0.543 174.916 175.510 -0.086 0.000 1.255 607 N CA 0.314 53.313 53.050 -0.084 0.000 0.855 607 N CB 0.508 38.906 38.487 -0.149 0.000 1.095 607 N HN 0.213 nan 8.380 nan 0.000 0.444 608 E N -0.292 119.866 120.200 -0.071 0.000 2.404 608 E HA 0.230 4.580 4.350 -0.000 0.000 0.261 608 E C -0.367 176.180 176.600 -0.088 0.000 1.074 608 E CA -0.614 55.746 56.400 -0.066 0.000 0.917 608 E CB 1.193 30.862 29.700 -0.052 0.000 0.965 608 E HN 0.214 nan 8.360 nan 0.000 0.433 609 V N 1.124 120.990 119.914 -0.079 0.000 2.789 609 V HA 0.453 4.573 4.120 -0.000 0.000 0.311 609 V C -0.846 175.206 176.094 -0.070 0.000 1.073 609 V CA -0.326 61.919 62.300 -0.092 0.000 0.921 609 V CB 2.200 33.961 31.823 -0.104 0.000 1.009 609 V HN 0.885 nan 8.190 nan 0.000 0.426 610 T N 6.066 120.577 114.554 -0.071 0.000 2.855 610 T HA 0.590 4.939 4.350 -0.000 0.000 0.281 610 T C -0.018 174.657 174.700 -0.042 0.000 1.007 610 T CA -0.532 61.541 62.100 -0.046 0.000 1.009 610 T CB 1.079 69.926 68.868 -0.035 0.000 0.983 610 T HN 0.675 nan 8.240 nan 0.000 0.455 611 L N 4.406 125.614 121.223 -0.026 0.000 3.094 611 L HA 0.289 4.629 4.340 -0.000 0.000 0.254 611 L C 1.598 178.473 176.870 0.007 0.000 1.298 611 L CA -0.341 54.490 54.840 -0.016 0.000 1.050 611 L CB 0.001 42.050 42.059 -0.017 0.000 1.420 611 L HN 0.830 nan 8.230 nan 0.000 0.548 612 T N -5.563 109.001 114.554 0.016 0.000 3.085 612 T HA 0.067 4.417 4.350 -0.000 0.000 0.264 612 T C 0.680 175.401 174.700 0.036 0.000 1.019 612 T CA -0.236 61.874 62.100 0.017 0.000 0.910 612 T CB -0.147 68.718 68.868 -0.005 0.000 1.059 612 T HN 0.179 nan 8.240 nan 0.000 0.542 613 H N 2.649 121.701 119.070 -0.029 0.000 2.683 613 H HA 0.220 4.776 4.556 -0.000 0.000 0.339 613 H C -1.902 173.434 175.328 0.013 0.000 1.081 613 H CA -1.752 54.284 56.048 -0.020 0.000 1.432 613 H CB 1.880 31.614 29.762 -0.047 0.000 1.462 613 H HN -0.043 nan 8.280 nan 0.000 0.557 614 P HA -0.213 nan 4.420 nan 0.000 0.216 614 P C 1.653 179.126 177.300 0.287 0.000 1.154 614 P CA 1.074 64.230 63.100 0.094 0.000 0.865 614 P CB 0.352 32.035 31.700 -0.028 0.000 0.789 615 I N -1.279 119.615 120.570 0.539 0.000 2.353 615 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 615 I C 1.966 178.233 176.117 0.250 0.000 1.119 615 I CA 1.724 63.230 61.300 0.343 0.000 1.417 615 I CB -1.932 36.221 38.000 0.255 0.000 1.078 615 I HN 0.024 nan 8.210 nan 0.000 0.421 616 T N 1.290 115.952 114.554 0.179 0.000 2.746 616 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 616 T C 1.927 176.696 174.700 0.116 0.000 1.039 616 T CA 1.386 63.534 62.100 0.081 0.000 1.142 616 T CB -0.128 68.760 68.868 0.032 0.000 0.866 616 T HN 0.335 nan 8.240 nan 0.000 0.444 617 K N -0.106 120.376 120.400 0.137 0.000 2.148 617 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 617 K C 2.071 178.738 176.600 0.113 0.000 1.050 617 K CA 1.016 57.364 56.287 0.102 0.000 0.942 617 K CB -0.238 32.316 32.500 0.090 0.000 0.724 617 K HN 0.408 nan 8.250 nan 0.000 0.446 618 Y N 1.274 121.611 120.300 0.063 0.000 2.200 618 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 618 Y C 1.750 177.677 175.900 0.046 0.000 1.137 618 Y CA 1.213 59.343 58.100 0.051 0.000 1.163 618 Y CB 0.058 38.553 38.460 0.059 0.000 0.988 618 Y HN -0.135 nan 8.280 nan 0.000 0.518 619 I N 0.126 120.785 120.570 0.148 0.000 2.286 619 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 619 I C 2.433 178.589 176.117 0.065 0.000 1.104 619 I CA 1.403 62.767 61.300 0.106 0.000 1.397 619 I CB -0.885 37.266 38.000 0.252 0.000 1.072 619 I HN 0.265 nan 8.210 nan 0.000 0.417 620 M N -0.042 119.597 119.600 0.064 0.000 2.106 620 M HA -0.270 4.209 4.480 -0.000 0.000 0.259 620 M C 2.355 178.647 176.300 -0.013 0.000 1.068 620 M CA 2.230 57.556 55.300 0.043 0.000 1.100 620 M CB -0.531 32.087 32.600 0.030 0.000 1.351 620 M HN 0.319 nan 8.290 nan 0.000 0.404 621 A N -0.935 121.842 122.820 -0.072 0.000 1.969 621 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 621 A C 2.228 179.726 177.584 -0.144 0.000 1.169 621 A CA 1.421 53.388 52.037 -0.118 0.000 0.635 621 A CB -1.176 17.728 19.000 -0.159 0.000 0.810 621 A HN 0.620 nan 8.150 nan 0.000 0.445 622 C N -0.887 118.304 119.300 -0.181 0.000 2.422 622 C HA -0.113 4.347 4.460 -0.000 0.000 0.279 622 C C 2.841 177.883 174.990 0.088 0.000 1.305 622 C CA 1.441 60.385 59.018 -0.122 0.000 1.757 622 C CB -1.284 26.326 27.740 -0.217 0.000 1.962 622 C HN 0.656 nan 8.230 nan 0.000 0.499 623 M N -0.013 119.639 119.600 0.085 0.000 2.200 623 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 623 M C 2.265 178.446 176.300 -0.199 0.000 1.066 623 M CA 1.419 56.638 55.300 -0.134 0.000 1.127 623 M CB -0.384 32.134 32.600 -0.136 0.000 1.379 623 M HN 0.252 nan 8.290 nan 0.000 0.420 624 S N 0.672 116.301 115.700 -0.119 0.000 2.414 624 S HA 0.052 4.522 4.470 -0.000 0.000 0.227 624 S C 1.968 176.503 174.600 -0.107 0.000 1.022 624 S CA 1.033 59.166 58.200 -0.112 0.000 0.958 624 S CB -0.248 62.904 63.200 -0.079 0.000 0.797 624 S HN 0.526 nan 8.310 nan 0.000 0.493 625 A N 0.795 123.556 122.820 -0.099 0.000 2.209 625 A HA 0.094 4.414 4.320 -0.000 0.000 0.212 625 A C 0.312 177.843 177.584 -0.089 0.000 1.158 625 A CA 0.419 52.405 52.037 -0.085 0.000 0.742 625 A CB -0.170 18.780 19.000 -0.083 0.000 0.790 625 A HN 0.363 nan 8.150 nan 0.000 0.472 626 D N -1.036 119.285 120.400 -0.131 0.000 2.193 626 D HA 0.459 5.099 4.640 -0.000 0.000 0.244 626 D C 0.624 176.821 176.300 -0.170 0.000 1.064 626 D CA -0.280 53.623 54.000 -0.162 0.000 0.845 626 D CB 1.110 41.747 40.800 -0.272 0.000 1.148 626 D HN 0.062 nan 8.370 nan 0.000 0.464 627 L N 2.475 123.625 121.223 -0.123 0.000 2.612 627 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 627 L C 0.961 177.764 176.870 -0.112 0.000 1.140 627 L CA 0.624 55.402 54.840 -0.103 0.000 0.896 627 L CB 0.116 42.137 42.059 -0.064 0.000 1.065 627 L HN 0.521 nan 8.230 nan 0.000 0.447 628 E N -1.734 118.370 120.200 -0.159 0.000 2.676 628 E HA 0.069 4.419 4.350 -0.000 0.000 0.225 628 E C 1.361 177.787 176.600 -0.290 0.000 0.944 628 E CA 0.222 56.538 56.400 -0.140 0.000 1.156 628 E CB 1.156 30.829 29.700 -0.045 0.000 1.117 628 E HN 0.201 nan 8.360 nan 0.000 0.523 629 V N 0.219 119.841 119.914 -0.487 0.000 2.484 629 V HA 0.122 4.242 4.120 -0.000 0.000 0.236 629 V C 0.890 176.606 176.094 -0.631 0.000 1.062 629 V CA 0.690 62.468 62.300 -0.871 0.000 1.081 629 V CB 0.744 31.776 31.823 -1.317 0.000 0.751 629 V HN -0.119 nan 8.190 nan 0.000 0.484 630 V N 0.000 119.646 119.914 -0.447 0.000 2.409 630 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 630 V CA 0.000 62.134 62.300 -0.276 0.000 1.235 630 V CB 0.000 31.665 31.823 -0.263 0.000 1.184 630 V HN 0.000 nan 8.190 nan 0.000 0.556