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 3ly9_1_A DATA FIRST_RESID 190 DATA SEQUENCE SRILLNPRDI DINMVNKScN SWSSPYQLSY AIGVGDLVAT SLNTFSTFMV DATA SEQUENCE HDKINYNIDE PSSSGKTLSI AFVNQRQYRA QQcFMSIKLV DNADGSTMLD DATA SEQUENCE KRYVITNGNQ LAIQNDLLES LSKALNQPWP QRMQETLQKI LPHRGALLTN DATA SEQUENCE FYQAHDYLLH GDDKSLNRAS ELLGEIVQSS PEFTYARAEK ALVDIVRHSQ DATA SEQUENCE HPLDEKQLAA LNTEIDNIVT LPELNNLSII YQIKAVSALV KGKTDESYQA DATA SEQUENCE INTGIDLEMS WLNYVLLGKV YEMKGMNREA ANAYLTAFNL RPGANTLYWI DATA SEQUENCE ENGIFQTSVP YVVPYLDKFL AS 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 190 S HA 0.000 nan 4.470 nan 0.000 0.327 190 S C 0.000 174.610 174.600 0.017 0.000 1.055 190 S CA 0.000 58.209 58.200 0.016 0.000 1.107 190 S CB 0.000 63.209 63.200 0.015 0.000 0.593 191 R N 1.711 122.221 120.500 0.015 0.000 2.583 191 R HA 0.423 4.771 4.340 0.013 0.000 0.274 191 R C -0.532 175.779 176.300 0.019 0.000 0.998 191 R CA 0.108 56.217 56.100 0.016 0.000 1.081 191 R CB -0.149 30.159 30.300 0.014 0.000 0.940 191 R HN 0.445 nan 8.270 nan 0.000 0.413 192 I N 3.403 123.986 120.570 0.021 0.000 2.354 192 I HA 0.142 4.320 4.170 0.013 0.000 0.292 192 I C -0.179 175.952 176.117 0.023 0.000 0.989 192 I CA -1.297 60.017 61.300 0.024 0.000 1.188 192 I CB 1.573 39.591 38.000 0.029 0.000 1.342 192 I HN 0.492 nan 8.210 nan 0.000 0.457 193 L N 7.684 128.921 121.223 0.022 0.000 2.361 193 L HA 0.307 4.655 4.340 0.013 0.000 0.278 193 L C -0.259 176.627 176.870 0.026 0.000 1.113 193 L CA 0.243 55.096 54.840 0.021 0.000 0.849 193 L CB 0.273 42.341 42.059 0.016 0.000 1.155 193 L HN 0.433 nan 8.230 nan 0.000 0.452 194 L N 4.924 126.164 121.223 0.028 0.000 2.453 194 L HA 0.158 4.506 4.340 0.013 0.000 0.272 194 L C 0.336 177.228 176.870 0.037 0.000 1.182 194 L CA -0.044 54.818 54.840 0.036 0.000 0.858 194 L CB 0.254 42.335 42.059 0.037 0.000 1.120 194 L HN 0.691 nan 8.230 nan 0.000 0.474 195 N N 4.812 123.541 118.700 0.048 0.000 2.469 195 N HA 0.263 5.011 4.740 0.013 0.000 0.253 195 N C -2.031 173.517 175.510 0.063 0.000 0.970 195 N CA -2.104 50.972 53.050 0.044 0.000 0.940 195 N CB 1.805 40.320 38.487 0.047 0.000 1.128 195 N HN 0.204 nan 8.380 nan 0.000 0.503 196 P HA 0.056 nan 4.420 nan 0.000 0.237 196 P C 0.231 177.616 177.300 0.142 0.000 1.178 196 P CA 0.756 63.907 63.100 0.085 0.000 0.766 196 P CB 0.364 32.099 31.700 0.058 0.000 0.876 197 R N -0.492 120.052 120.500 0.074 0.000 2.507 197 R HA 0.201 4.549 4.340 0.013 0.000 0.298 197 R C -0.451 175.969 176.300 0.200 0.000 0.999 197 R CA -0.160 55.986 56.100 0.077 0.000 1.082 197 R CB 0.152 30.269 30.300 -0.304 0.000 1.246 197 R HN 0.103 nan 8.270 nan 0.000 0.553 198 D N 0.723 121.229 120.400 0.177 0.000 2.308 198 D HA 0.392 5.040 4.640 0.013 0.000 0.242 198 D C -0.614 175.794 176.300 0.181 0.000 1.059 198 D CA -0.213 53.889 54.000 0.169 0.000 0.830 198 D CB 1.651 42.546 40.800 0.157 0.000 1.161 198 D HN -0.030 nan 8.370 nan 0.000 0.494 199 I N 2.076 122.744 120.570 0.163 0.000 2.466 199 I HA 0.251 4.429 4.170 0.013 0.000 0.289 199 I C -0.564 175.640 176.117 0.146 0.000 1.026 199 I CA -0.936 60.437 61.300 0.122 0.000 1.078 199 I CB 1.872 39.905 38.000 0.054 0.000 1.249 199 I HN 0.060 nan 8.210 nan 0.000 0.429 200 D N 6.785 127.268 120.400 0.138 0.000 2.210 200 D HA 0.533 5.181 4.640 0.013 0.000 0.249 200 D C -0.269 176.076 176.300 0.076 0.000 1.062 200 D CA 0.006 54.084 54.000 0.130 0.000 0.891 200 D CB 2.077 42.940 40.800 0.105 0.000 1.186 200 D HN 0.262 nan 8.370 nan 0.000 0.432 201 I N 2.254 122.863 120.570 0.065 0.000 2.406 201 I HA 0.254 4.432 4.170 0.013 0.000 0.290 201 I C -0.195 175.944 176.117 0.037 0.000 0.999 201 I CA -0.787 60.535 61.300 0.037 0.000 1.124 201 I CB 1.219 39.231 38.000 0.020 0.000 1.289 201 I HN 0.029 nan 8.210 nan 0.000 0.441 202 N N 6.217 124.935 118.700 0.030 0.000 2.335 202 N HA 0.667 5.415 4.740 0.013 0.000 0.304 202 N C -1.019 174.503 175.510 0.021 0.000 1.135 202 N CA -0.671 52.398 53.050 0.032 0.000 0.817 202 N CB 2.446 40.951 38.487 0.030 0.000 1.294 202 N HN 0.561 nan 8.380 nan 0.000 0.497 203 M N 1.413 121.031 119.600 0.029 0.000 2.464 203 M HA 0.643 5.131 4.480 0.013 0.000 0.308 203 M C -1.113 175.212 176.300 0.043 0.000 1.127 203 M CA -0.640 54.683 55.300 0.038 0.000 0.913 203 M CB 1.647 34.284 32.600 0.062 0.000 1.689 203 M HN 0.353 nan 8.290 nan 0.000 0.445 204 V N 3.285 123.228 119.914 0.048 0.000 3.165 204 V HA 0.603 4.731 4.120 0.013 0.000 0.307 204 V C -0.463 175.688 176.094 0.095 0.000 1.281 204 V CA -0.642 61.687 62.300 0.048 0.000 1.056 204 V CB 1.997 33.831 31.823 0.018 0.000 1.178 204 V HN 1.019 nan 8.190 nan 0.000 0.475 205 N N 1.220 119.959 118.700 0.064 0.000 2.701 205 N HA -0.190 4.558 4.740 0.013 0.000 0.257 205 N C -0.294 175.281 175.510 0.108 0.000 0.969 205 N CA 1.275 54.370 53.050 0.076 0.000 0.786 205 N CB -1.310 37.226 38.487 0.082 0.000 0.917 205 N HN 0.763 nan 8.380 nan 0.000 0.541 206 K N 1.014 121.457 120.400 0.072 0.000 2.315 206 K HA 0.105 4.433 4.320 0.013 0.000 0.281 206 K C 0.429 177.018 176.600 -0.020 0.000 1.086 206 K CA 0.573 56.888 56.287 0.047 0.000 1.042 206 K CB -0.079 32.443 32.500 0.037 0.000 0.949 206 K HN 0.514 nan 8.250 nan 0.000 0.450 207 S N 0.738 116.396 115.700 -0.069 0.000 4.138 207 S HA -0.116 4.362 4.470 0.013 0.000 0.543 207 S C 0.985 175.539 174.600 -0.077 0.000 0.714 207 S CA -0.125 58.022 58.200 -0.088 0.000 1.195 207 S CB -2.531 60.630 63.200 -0.065 0.000 0.677 207 S HN 0.748 nan 8.310 nan 0.000 0.710 208 c N 1.533 120.073 118.600 -0.099 0.000 2.316 208 c HA -0.279 4.299 4.570 0.013 0.000 0.251 208 c C 1.393 175.463 174.090 -0.032 0.000 1.055 208 c CA 2.040 58.344 56.329 -0.042 0.000 1.862 208 c CB -1.770 40.712 42.510 -0.047 0.000 2.070 208 c HN 1.295 nan 8.230 nan 0.000 0.418 209 N N -1.290 117.387 118.700 -0.038 0.000 2.599 209 N HA 0.449 5.197 4.740 0.013 0.000 0.283 209 N C -0.757 174.736 175.510 -0.027 0.000 1.160 209 N CA 0.729 53.762 53.050 -0.030 0.000 0.869 209 N CB 1.261 39.742 38.487 -0.010 0.000 1.448 209 N HN 0.561 nan 8.380 nan 0.000 0.535 210 S N 0.149 115.809 115.700 -0.067 0.000 3.914 210 S HA -0.178 4.301 4.470 0.013 0.000 0.638 210 S C -0.561 173.989 174.600 -0.083 0.000 1.812 210 S CA -0.129 58.019 58.200 -0.087 0.000 1.988 210 S CB -1.295 61.929 63.200 0.041 0.000 0.329 210 S HN 0.553 nan 8.310 nan 0.000 1.785 211 W N 2.223 123.515 121.300 -0.014 0.000 1.959 211 W HA 0.354 5.023 4.660 0.014 0.000 0.352 211 W C 1.303 177.809 176.519 -0.022 0.000 1.348 211 W CA 0.656 57.993 57.345 -0.013 0.000 1.411 211 W CB -0.186 29.268 29.460 -0.009 0.000 1.318 211 W HN 0.867 nan 8.180 nan 0.000 0.669 212 S N -0.023 115.845 115.700 0.282 0.000 2.508 212 S HA 0.494 4.973 4.470 0.013 0.000 0.284 212 S C 0.165 174.831 174.600 0.111 0.000 1.192 212 S CA -0.093 58.187 58.200 0.133 0.000 1.070 212 S CB 1.601 64.863 63.200 0.104 0.000 1.004 212 S HN 0.978 nan 8.310 nan 0.000 0.493 213 S N 1.224 116.964 115.700 0.067 0.000 2.314 213 S HA -0.064 4.414 4.470 0.013 0.000 0.258 213 S C -2.074 172.541 174.600 0.025 0.000 1.410 213 S CA 0.179 58.396 58.200 0.030 0.000 1.108 213 S CB -2.378 60.832 63.200 0.016 0.000 1.401 213 S HN 0.720 nan 8.310 nan 0.000 0.688 214 P HA 0.290 nan 4.420 nan 0.000 0.287 214 P C 0.827 178.238 177.300 0.184 0.000 1.282 214 P CA 0.855 64.004 63.100 0.083 0.000 0.804 214 P CB -0.007 31.745 31.700 0.086 0.000 1.323 215 Y N -1.850 118.465 120.300 0.025 0.000 2.812 215 Y HA -0.454 4.104 4.550 0.013 0.000 0.471 215 Y C 2.204 178.163 175.900 0.099 0.000 1.181 215 Y CA 2.575 60.708 58.100 0.054 0.000 2.656 215 Y CB -1.851 36.623 38.460 0.024 0.000 1.160 215 Y HN 0.483 nan 8.280 nan 0.000 0.609 216 Q N 0.695 120.686 119.800 0.318 0.000 2.119 216 Q HA -0.091 4.257 4.340 0.013 0.000 0.201 216 Q C 1.915 178.032 176.000 0.194 0.000 0.972 216 Q CA 1.833 57.783 55.803 0.245 0.000 0.847 216 Q CB -0.309 28.493 28.738 0.106 0.000 0.903 216 Q HN 0.640 nan 8.270 nan 0.000 0.433 217 L N 2.007 123.239 121.223 0.014 0.000 2.027 217 L HA -0.144 4.204 4.340 0.013 0.000 0.206 217 L C 2.504 179.450 176.870 0.125 0.000 1.074 217 L CA 2.256 57.121 54.840 0.042 0.000 0.745 217 L CB -0.536 41.507 42.059 -0.027 0.000 0.898 217 L HN 0.448 nan 8.230 nan 0.000 0.433 218 S N -1.879 113.879 115.700 0.097 0.000 2.402 218 S HA -0.259 4.219 4.470 0.013 0.000 0.229 218 S C 2.076 176.739 174.600 0.104 0.000 1.021 218 S CA 1.056 59.297 58.200 0.069 0.000 0.974 218 S CB -1.159 62.056 63.200 0.025 0.000 0.800 218 S HN 0.569 nan 8.310 nan 0.000 0.484 219 Y N 2.853 123.200 120.300 0.079 0.000 2.114 219 Y HA 0.046 4.604 4.550 0.014 0.000 0.284 219 Y C 2.620 178.543 175.900 0.038 0.000 1.143 219 Y CA 1.045 59.231 58.100 0.144 0.000 1.135 219 Y CB -1.039 37.500 38.460 0.132 0.000 0.980 219 Y HN 0.299 nan 8.280 nan 0.000 0.499 220 A N 0.471 123.340 122.820 0.080 0.000 1.933 220 A HA -0.174 4.154 4.320 0.013 0.000 0.218 220 A C 2.313 179.814 177.584 -0.138 0.000 1.175 220 A CA 1.988 54.014 52.037 -0.018 0.000 0.628 220 A CB -1.193 17.990 19.000 0.305 0.000 0.814 220 A HN 0.608 nan 8.150 nan 0.000 0.444 221 I N -0.397 120.121 120.570 -0.086 0.000 2.179 221 I HA -0.210 3.968 4.170 0.013 0.000 0.242 221 I C 2.713 178.680 176.117 -0.250 0.000 1.088 221 I CA 1.181 62.413 61.300 -0.112 0.000 1.357 221 I CB -0.552 37.424 38.000 -0.040 0.000 1.051 221 I HN 0.398 nan 8.210 nan 0.000 0.409 222 G N 0.257 108.752 108.800 -0.509 0.000 2.446 222 G HA2 -0.202 3.766 3.960 0.013 0.000 0.217 222 G HA3 -0.202 3.766 3.960 0.013 0.000 0.217 222 G C 1.711 176.047 174.900 -0.939 0.000 1.168 222 G CA 0.948 45.399 45.100 -1.081 0.000 0.771 222 G HN 0.247 nan 8.290 nan 0.000 0.551 223 V N 1.441 120.865 119.914 -0.816 0.000 2.343 223 V HA -0.084 4.044 4.120 0.013 0.000 0.247 223 V C 3.079 179.023 176.094 -0.250 0.000 1.051 223 V CA 2.120 64.148 62.300 -0.452 0.000 1.036 223 V CB -0.917 30.619 31.823 -0.478 0.000 0.654 223 V HN 0.457 nan 8.190 nan 0.000 0.451 224 G N -0.649 108.023 108.800 -0.213 0.000 2.394 224 G HA2 -0.271 3.697 3.960 0.013 0.000 0.215 224 G HA3 -0.271 3.697 3.960 0.013 0.000 0.215 224 G C 1.331 176.190 174.900 -0.069 0.000 1.165 224 G CA 0.953 45.989 45.100 -0.106 0.000 0.784 224 G HN 0.535 nan 8.290 nan 0.000 0.535 225 D N 0.305 120.660 120.400 -0.076 0.000 2.104 225 D HA -0.128 4.520 4.640 0.013 0.000 0.194 225 D C 2.354 178.662 176.300 0.014 0.000 0.994 225 D CA 0.733 54.741 54.000 0.014 0.000 0.830 225 D CB -0.340 40.517 40.800 0.095 0.000 0.959 225 D HN 0.146 nan 8.370 nan 0.000 0.452 226 L N -0.087 121.103 121.223 -0.054 0.000 2.079 226 L HA -0.111 4.237 4.340 0.013 0.000 0.210 226 L C 2.363 179.214 176.870 -0.032 0.000 1.081 226 L CA 1.256 56.076 54.840 -0.033 0.000 0.752 226 L CB -0.486 41.547 42.059 -0.043 0.000 0.896 226 L HN -0.003 nan 8.230 nan 0.000 0.433 227 V N -0.171 119.723 119.914 -0.033 0.000 2.261 227 V HA -0.298 3.830 4.120 0.013 0.000 0.246 227 V C 2.773 178.905 176.094 0.064 0.000 1.047 227 V CA 1.623 63.931 62.300 0.013 0.000 1.015 227 V CB -1.348 30.486 31.823 0.018 0.000 0.642 227 V HN 0.606 nan 8.190 nan 0.000 0.446 228 A N -0.068 122.779 122.820 0.045 0.000 1.869 228 A HA -0.310 4.018 4.320 0.013 0.000 0.218 228 A C 2.400 180.031 177.584 0.079 0.000 1.203 228 A CA 3.023 55.094 52.037 0.057 0.000 0.638 228 A CB -1.265 17.760 19.000 0.042 0.000 0.831 228 A HN 0.513 nan 8.150 nan 0.000 0.450 229 T N -0.102 114.499 114.554 0.079 0.000 2.777 229 T HA -0.080 4.278 4.350 0.013 0.000 0.266 229 T C 2.258 177.009 174.700 0.085 0.000 1.040 229 T CA 1.533 63.677 62.100 0.075 0.000 1.141 229 T CB -0.328 68.588 68.868 0.080 0.000 0.868 229 T HN 0.502 nan 8.240 nan 0.000 0.444 230 S N 1.419 117.191 115.700 0.121 0.000 2.370 230 S HA 0.011 4.489 4.470 0.013 0.000 0.226 230 S C 2.014 176.866 174.600 0.419 0.000 1.033 230 S CA 0.936 59.288 58.200 0.253 0.000 1.011 230 S CB -0.448 62.722 63.200 -0.051 0.000 0.852 230 S HN 0.335 nan 8.310 nan 0.000 0.457 231 L N 1.564 122.995 121.223 0.346 0.000 2.044 231 L HA -0.083 4.265 4.340 0.013 0.000 0.205 231 L C 2.300 179.318 176.870 0.246 0.000 1.075 231 L CA 0.880 55.943 54.840 0.372 0.000 0.747 231 L CB -0.613 41.591 42.059 0.242 0.000 0.903 231 L HN 0.260 nan 8.230 nan 0.000 0.435 232 N N -0.501 118.282 118.700 0.138 0.000 2.137 232 N HA -0.164 4.584 4.740 0.013 0.000 0.190 232 N C 1.727 177.245 175.510 0.014 0.000 1.017 232 N CA 2.017 55.105 53.050 0.064 0.000 0.859 232 N CB -0.334 38.167 38.487 0.024 0.000 1.002 232 N HN 0.337 nan 8.380 nan 0.000 0.428 233 T N -0.592 113.928 114.554 -0.056 0.000 2.937 233 T HA 0.082 4.440 4.350 0.013 0.000 0.260 233 T C 0.949 175.431 174.700 -0.364 0.000 1.051 233 T CA 0.650 62.554 62.100 -0.326 0.000 1.141 233 T CB -0.036 68.414 68.868 -0.697 0.000 0.879 233 T HN 0.128 nan 8.240 nan 0.000 0.459 234 F N 1.749 121.794 119.950 0.159 0.000 2.654 234 F HA 0.437 4.972 4.527 0.013 0.000 0.303 234 F C 0.982 176.890 175.800 0.180 0.000 1.099 234 F CA -0.757 57.349 58.000 0.178 0.000 1.270 234 F CB 0.354 39.507 39.000 0.256 0.000 1.024 234 F HN 0.064 nan 8.300 nan 0.000 0.548 235 S N -1.924 113.947 115.700 0.286 0.000 2.671 235 S HA 0.347 4.825 4.470 0.013 0.000 0.277 235 S C 0.474 175.147 174.600 0.122 0.000 1.165 235 S CA -0.043 58.292 58.200 0.224 0.000 0.822 235 S CB 1.286 64.696 63.200 0.349 0.000 1.150 235 S HN 0.026 nan 8.310 nan 0.000 0.479 236 T N -0.811 113.747 114.554 0.008 0.000 3.235 236 T HA 0.362 4.720 4.350 0.013 0.000 0.251 236 T C -0.199 174.401 174.700 -0.165 0.000 1.060 236 T CA -0.312 61.733 62.100 -0.090 0.000 0.949 236 T CB -1.106 67.671 68.868 -0.151 0.000 1.020 236 T HN 0.402 nan 8.240 nan 0.000 0.564 237 F N 1.745 121.695 119.950 0.001 0.000 2.418 237 F HA 0.527 5.061 4.527 0.012 0.000 0.341 237 F C 0.851 176.640 175.800 -0.018 0.000 1.120 237 F CA -0.897 57.101 58.000 -0.004 0.000 1.232 237 F CB 0.732 39.736 39.000 0.006 0.000 1.175 237 F HN 0.011 nan 8.300 nan 0.000 0.569 238 M N 3.112 122.799 119.600 0.145 0.000 2.205 238 M HA 0.496 4.984 4.480 0.013 0.000 0.344 238 M C -1.297 174.976 176.300 -0.046 0.000 1.085 238 M CA -0.710 54.590 55.300 0.000 0.000 1.001 238 M CB 1.798 34.354 32.600 -0.073 0.000 1.626 238 M HN 0.187 nan 8.290 nan 0.000 0.442 239 V N 3.010 122.855 119.914 -0.117 0.000 2.540 239 V HA 0.352 4.480 4.120 0.013 0.000 0.302 239 V C -0.423 175.513 176.094 -0.264 0.000 1.035 239 V CA -0.878 61.354 62.300 -0.113 0.000 0.873 239 V CB 1.655 33.475 31.823 -0.005 0.000 0.992 239 V HN 0.696 nan 8.190 nan 0.000 0.428 240 H N 2.810 121.885 119.070 0.008 0.000 2.690 240 H HA 0.210 4.777 4.556 0.018 0.000 0.289 240 H C -0.515 174.790 175.328 -0.039 0.000 1.089 240 H CA -0.593 55.434 56.048 -0.034 0.000 1.299 240 H CB 1.195 30.934 29.762 -0.039 0.000 1.405 240 H HN 0.656 nan 8.280 nan 0.000 0.463 241 D N 3.387 123.799 120.400 0.021 0.000 2.367 241 D HA -0.017 4.631 4.640 0.013 0.000 0.255 241 D C 0.404 176.674 176.300 -0.049 0.000 1.300 241 D CA -0.021 53.972 54.000 -0.011 0.000 0.959 241 D CB 0.364 41.147 40.800 -0.030 0.000 1.064 241 D HN 0.451 nan 8.370 nan 0.000 0.509 242 K N 3.659 124.061 120.400 0.003 0.000 2.446 242 K HA 0.176 4.504 4.320 0.013 0.000 0.203 242 K C 1.581 178.209 176.600 0.045 0.000 1.027 242 K CA -0.266 56.039 56.287 0.029 0.000 1.166 242 K CB 0.524 33.103 32.500 0.131 0.000 0.869 242 K HN 0.483 nan 8.250 nan 0.000 0.504 243 I N 1.651 122.219 120.570 -0.003 0.000 2.335 243 I HA -0.289 3.889 4.170 0.013 0.000 0.251 243 I C 1.914 178.034 176.117 0.005 0.000 1.129 243 I CA 1.231 62.532 61.300 0.002 0.000 1.402 243 I CB -0.069 37.918 38.000 -0.021 0.000 1.069 243 I HN 0.334 nan 8.210 nan 0.000 0.424 244 N N -0.513 118.171 118.700 -0.027 0.000 2.251 244 N HA -0.079 4.669 4.740 0.013 0.000 0.217 244 N C -0.553 175.001 175.510 0.073 0.000 1.124 244 N CA -0.116 52.917 53.050 -0.029 0.000 0.843 244 N CB 0.506 38.909 38.487 -0.140 0.000 1.024 244 N HN 0.120 nan 8.380 nan 0.000 0.501 245 Y N 1.341 121.596 120.300 -0.076 0.000 2.328 245 Y HA 0.364 4.920 4.550 0.011 0.000 0.333 245 Y C 0.255 176.144 175.900 -0.018 0.000 0.958 245 Y CA -1.243 56.824 58.100 -0.055 0.000 1.167 245 Y CB 0.993 39.407 38.460 -0.077 0.000 1.151 245 Y HN -0.062 nan 8.280 nan 0.000 0.470 246 N N 4.159 122.781 118.700 -0.130 0.000 2.467 246 N HA 0.094 4.842 4.740 0.013 0.000 0.184 246 N C -0.459 174.878 175.510 -0.288 0.000 1.106 246 N CA 0.661 53.615 53.050 -0.159 0.000 0.892 246 N CB 0.208 38.642 38.487 -0.088 0.000 0.969 246 N HN 0.499 nan 8.380 nan 0.000 0.454 247 I N 0.920 121.110 120.570 -0.634 0.000 2.359 247 I HA 0.104 4.282 4.170 0.013 0.000 0.294 247 I C -0.415 175.479 176.117 -0.372 0.000 0.987 247 I CA -0.607 60.355 61.300 -0.563 0.000 1.225 247 I CB 1.228 38.780 38.000 -0.747 0.000 1.366 247 I HN -0.195 nan 8.210 nan 0.000 0.466 248 D N 7.535 127.829 120.400 -0.176 0.000 2.359 248 D HA 0.224 4.872 4.640 0.013 0.000 0.230 248 D C -0.334 175.947 176.300 -0.031 0.000 1.118 248 D CA -0.122 53.834 54.000 -0.073 0.000 0.844 248 D CB 0.941 41.712 40.800 -0.048 0.000 1.059 248 D HN 0.573 nan 8.370 nan 0.000 0.493 249 E N 1.083 121.301 120.200 0.031 0.000 2.359 249 E HA 0.655 5.013 4.350 0.013 0.000 0.266 249 E C -2.738 173.908 176.600 0.077 0.000 0.920 249 E CA -2.244 54.201 56.400 0.076 0.000 0.788 249 E CB 0.973 30.777 29.700 0.175 0.000 1.279 249 E HN -0.076 nan 8.360 nan 0.000 0.438 250 P HA 0.092 nan 4.420 nan 0.000 0.271 250 P C -1.103 176.231 177.300 0.058 0.000 1.233 250 P CA -0.098 63.037 63.100 0.058 0.000 0.764 250 P CB 0.662 32.395 31.700 0.056 0.000 0.825 251 S N 0.326 116.050 115.700 0.040 0.000 2.513 251 S HA 0.388 4.866 4.470 0.013 0.000 0.299 251 S C 0.658 175.277 174.600 0.032 0.000 1.087 251 S CA -0.435 57.778 58.200 0.021 0.000 1.012 251 S CB 1.608 64.801 63.200 -0.011 0.000 1.044 251 S HN 0.301 nan 8.310 nan 0.000 0.485 252 S N 1.431 117.152 115.700 0.035 0.000 2.754 252 S HA 0.166 4.644 4.470 0.013 0.000 0.223 252 S C 0.325 174.964 174.600 0.066 0.000 0.951 252 S CA -0.468 57.761 58.200 0.047 0.000 0.954 252 S CB -0.626 62.601 63.200 0.046 0.000 0.780 252 S HN 0.595 nan 8.310 nan 0.000 0.509 253 S N 1.643 117.388 115.700 0.074 0.000 2.498 253 S HA 0.391 4.869 4.470 0.013 0.000 0.281 253 S C 1.496 176.146 174.600 0.084 0.000 1.265 253 S CA -0.058 58.205 58.200 0.105 0.000 1.071 253 S CB 0.875 64.149 63.200 0.125 0.000 0.894 253 S HN 0.660 nan 8.310 nan 0.000 0.491 254 G N 3.575 112.430 108.800 0.091 0.000 2.484 254 G HA2 0.014 3.982 3.960 0.013 0.000 0.218 254 G HA3 0.014 3.982 3.960 0.013 0.000 0.218 254 G C 0.271 175.215 174.900 0.073 0.000 1.130 254 G CA 0.457 45.603 45.100 0.077 0.000 0.784 254 G HN 0.532 nan 8.290 nan 0.000 0.543 255 K N -0.684 119.764 120.400 0.081 0.000 2.477 255 K HA 0.585 4.913 4.320 0.013 0.000 0.255 255 K C -1.568 175.066 176.600 0.056 0.000 0.952 255 K CA -0.568 55.755 56.287 0.060 0.000 0.826 255 K CB 2.374 34.906 32.500 0.054 0.000 1.331 255 K HN -0.071 nan 8.250 nan 0.000 0.437 256 T N 1.645 116.222 114.554 0.039 0.000 2.928 256 T HA 0.299 4.657 4.350 0.013 0.000 0.296 256 T C -1.502 173.212 174.700 0.023 0.000 1.000 256 T CA -0.658 61.465 62.100 0.038 0.000 0.989 256 T CB 1.075 69.965 68.868 0.036 0.000 1.005 256 T HN 0.282 nan 8.240 nan 0.000 0.442 257 L N 3.413 124.649 121.223 0.021 0.000 2.265 257 L HA 0.643 4.991 4.340 0.013 0.000 0.289 257 L C -0.286 176.592 176.870 0.014 0.000 1.033 257 L CA 0.167 55.015 54.840 0.014 0.000 0.814 257 L CB 0.916 42.981 42.059 0.010 0.000 1.203 257 L HN 0.583 nan 8.230 nan 0.000 0.423 258 S N 6.033 121.738 115.700 0.009 0.000 2.475 258 S HA 0.668 5.146 4.470 0.013 0.000 0.298 258 S C -0.340 174.250 174.600 -0.015 0.000 1.119 258 S CA -0.445 57.755 58.200 0.001 0.000 1.085 258 S CB 1.041 64.242 63.200 0.001 0.000 1.028 258 S HN 0.476 nan 8.310 nan 0.000 0.489 259 I N 2.503 123.052 120.570 -0.035 0.000 2.389 259 I HA 0.689 4.867 4.170 0.013 0.000 0.288 259 I C -0.155 175.882 176.117 -0.134 0.000 0.999 259 I CA -0.620 60.623 61.300 -0.094 0.000 1.129 259 I CB 1.501 39.446 38.000 -0.092 0.000 1.288 259 I HN 0.652 nan 8.210 nan 0.000 0.444 260 A N 6.099 128.783 122.820 -0.225 0.000 2.455 260 A HA 0.754 5.082 4.320 0.013 0.000 0.300 260 A C -1.260 176.100 177.584 -0.373 0.000 1.040 260 A CA -0.405 51.515 52.037 -0.195 0.000 0.697 260 A CB 0.897 19.843 19.000 -0.091 0.000 1.265 260 A HN 0.518 nan 8.150 nan 0.000 0.407 261 F N 2.037 121.947 119.950 -0.066 0.000 2.421 261 F HA 0.491 5.026 4.527 0.013 0.000 0.358 261 F C 0.351 176.005 175.800 -0.245 0.000 1.115 261 F CA -0.023 57.904 58.000 -0.122 0.000 1.160 261 F CB 1.504 40.477 39.000 -0.044 0.000 1.123 261 F HN 0.292 nan 8.300 nan 0.000 0.508 262 V N 3.501 123.170 119.914 -0.409 0.000 2.815 262 V HA 0.439 4.567 4.120 0.013 0.000 0.314 262 V C -0.492 175.287 176.094 -0.525 0.000 1.064 262 V CA -0.982 60.972 62.300 -0.577 0.000 0.952 262 V CB 2.111 33.353 31.823 -0.969 0.000 1.020 262 V HN 0.683 nan 8.190 nan 0.000 0.439 263 N N 1.376 119.950 118.700 -0.210 0.000 2.269 263 N HA 0.340 5.088 4.740 0.013 0.000 0.304 263 N C 0.452 176.010 175.510 0.080 0.000 1.072 263 N CA -0.482 52.557 53.050 -0.019 0.000 0.802 263 N CB 2.752 41.252 38.487 0.022 0.000 1.348 263 N HN 0.686 nan 8.380 nan 0.000 0.484 264 Q N 1.241 121.154 119.800 0.189 0.000 2.167 264 Q HA 0.103 4.451 4.340 0.013 0.000 0.202 264 Q C -0.333 175.719 176.000 0.086 0.000 0.970 264 Q CA 0.718 56.623 55.803 0.171 0.000 0.855 264 Q CB 0.185 29.030 28.738 0.179 0.000 0.911 264 Q HN 0.428 nan 8.270 nan 0.000 0.438 265 R N 0.113 120.656 120.500 0.072 0.000 3.107 265 R HA -0.137 4.211 4.340 0.013 0.000 0.269 265 R C 0.295 176.582 176.300 -0.021 0.000 1.085 265 R CA 0.903 57.019 56.100 0.027 0.000 0.713 265 R CB -2.423 27.883 30.300 0.010 0.000 1.328 265 R HN 0.712 nan 8.270 nan 0.000 0.389 266 Q N -1.607 118.194 119.800 0.003 0.000 2.352 266 Q HA 0.242 4.590 4.340 0.013 0.000 0.212 266 Q C -0.078 175.607 176.000 -0.524 0.000 0.888 266 Q CA 0.516 56.225 55.803 -0.157 0.000 0.934 266 Q CB 0.643 29.432 28.738 0.085 0.000 1.093 266 Q HN 0.458 nan 8.270 nan 0.000 0.523 267 Y N -0.758 119.559 120.300 0.027 0.000 2.895 267 Y HA 0.332 4.890 4.550 0.013 0.000 0.339 267 Y C -1.148 174.763 175.900 0.019 0.000 1.363 267 Y CA -1.458 56.654 58.100 0.021 0.000 1.085 267 Y CB 1.011 39.484 38.460 0.021 0.000 1.500 267 Y HN -0.161 nan 8.280 nan 0.000 0.442 268 R N 1.222 121.848 120.500 0.210 0.000 2.357 268 R HA 0.579 4.927 4.340 0.013 0.000 0.296 268 R C 0.165 176.520 176.300 0.092 0.000 1.052 268 R CA 0.682 56.849 56.100 0.111 0.000 0.988 268 R CB 0.739 31.090 30.300 0.084 0.000 1.025 268 R HN 1.124 nan 8.270 nan 0.000 0.469 269 A N 2.780 125.638 122.820 0.063 0.000 2.822 269 A HA -0.225 4.103 4.320 0.013 0.000 0.287 269 A C 0.210 177.827 177.584 0.055 0.000 1.479 269 A CA 1.236 53.301 52.037 0.046 0.000 0.779 269 A CB -1.764 17.255 19.000 0.032 0.000 1.022 269 A HN 0.832 nan 8.150 nan 0.000 0.532 270 Q N -0.341 119.508 119.800 0.081 0.000 2.584 270 Q HA 0.415 4.763 4.340 0.013 0.000 0.235 270 Q C 0.395 176.443 176.000 0.080 0.000 1.079 270 Q CA 0.856 56.718 55.803 0.098 0.000 0.977 270 Q CB 0.323 29.142 28.738 0.135 0.000 1.293 270 Q HN 0.734 nan 8.270 nan 0.000 0.553 271 Q N 0.680 120.537 119.800 0.094 0.000 2.288 271 Q HA 0.273 4.621 4.340 0.013 0.000 0.254 271 Q C -1.268 174.815 176.000 0.139 0.000 0.932 271 Q CA -0.111 55.751 55.803 0.099 0.000 0.902 271 Q CB 0.730 29.528 28.738 0.099 0.000 1.203 271 Q HN 0.751 nan 8.270 nan 0.000 0.415 272 c N 4.998 123.679 118.600 0.135 0.000 2.605 272 c HA 0.560 5.138 4.570 0.013 0.000 0.404 272 c C -0.314 173.935 174.090 0.265 0.000 1.284 272 c CA -0.414 56.007 56.329 0.152 0.000 2.199 272 c CB -0.970 41.647 42.510 0.179 0.000 2.647 272 c HN 0.791 nan 8.230 nan 0.000 0.604 273 F N 2.373 122.427 119.950 0.174 0.000 2.522 273 F HA 0.625 5.160 4.527 0.013 0.000 0.324 273 F C -0.364 175.516 175.800 0.134 0.000 1.077 273 F CA -1.561 56.533 58.000 0.156 0.000 0.944 273 F CB 0.953 40.008 39.000 0.093 0.000 1.175 273 F HN 0.470 nan 8.300 nan 0.000 0.468 274 M N 4.261 124.045 119.600 0.305 0.000 2.151 274 M HA 0.246 4.734 4.480 0.013 0.000 0.349 274 M C -0.336 176.049 176.300 0.140 0.000 1.284 274 M CA -0.190 55.101 55.300 -0.014 0.000 1.173 274 M CB 0.289 32.916 32.600 0.044 0.000 1.469 274 M HN 0.876 nan 8.290 nan 0.000 0.439 275 S N 6.250 121.955 115.700 0.008 0.000 2.489 275 S HA 0.540 5.018 4.470 0.013 0.000 0.277 275 S C -0.596 174.010 174.600 0.011 0.000 1.230 275 S CA -0.584 57.683 58.200 0.112 0.000 1.053 275 S CB 0.270 63.536 63.200 0.110 0.000 0.955 275 S HN 0.741 nan 8.310 nan 0.000 0.488 276 I N 4.831 125.423 120.570 0.035 0.000 2.468 276 I HA 0.408 4.586 4.170 0.013 0.000 0.285 276 I C -0.458 175.671 176.117 0.020 0.000 1.039 276 I CA -0.602 60.721 61.300 0.039 0.000 1.074 276 I CB 1.859 39.941 38.000 0.137 0.000 1.228 276 I HN 0.538 nan 8.210 nan 0.000 0.436 277 K N 5.682 126.090 120.400 0.013 0.000 2.316 277 K HA 0.643 4.971 4.320 0.013 0.000 0.251 277 K C -1.350 175.256 176.600 0.010 0.000 0.934 277 K CA -0.928 55.364 56.287 0.008 0.000 0.802 277 K CB 3.085 35.590 32.500 0.007 0.000 1.171 277 K HN 0.272 nan 8.250 nan 0.000 0.426 278 L N 3.066 124.293 121.223 0.006 0.000 2.298 278 L HA 0.400 4.748 4.340 0.013 0.000 0.284 278 L C -1.343 175.530 176.870 0.004 0.000 1.013 278 L CA -0.570 54.272 54.840 0.003 0.000 0.824 278 L CB 1.576 43.631 42.059 -0.007 0.000 1.221 278 L HN 0.366 nan 8.230 nan 0.000 0.418 279 V N 3.863 123.783 119.914 0.010 0.000 2.581 279 V HA 0.418 4.546 4.120 0.013 0.000 0.303 279 V C -0.598 175.508 176.094 0.020 0.000 1.041 279 V CA -0.762 61.546 62.300 0.013 0.000 0.907 279 V CB 1.870 33.702 31.823 0.015 0.000 0.994 279 V HN 0.692 nan 8.190 nan 0.000 0.442 280 D N 3.108 123.520 120.400 0.021 0.000 2.359 280 D HA 0.188 4.836 4.640 0.013 0.000 0.230 280 D C 0.614 176.930 176.300 0.027 0.000 1.118 280 D CA -0.214 53.803 54.000 0.028 0.000 0.844 280 D CB 1.040 41.857 40.800 0.027 0.000 1.059 280 D HN 0.445 nan 8.370 nan 0.000 0.493 281 N N 2.712 121.432 118.700 0.033 0.000 2.457 281 N HA -0.055 4.693 4.740 0.013 0.000 0.180 281 N C 1.277 176.803 175.510 0.028 0.000 1.050 281 N CA 0.446 53.514 53.050 0.030 0.000 0.906 281 N CB 0.234 38.742 38.487 0.035 0.000 0.968 281 N HN 0.508 nan 8.380 nan 0.000 0.445 282 A N 1.639 124.477 122.820 0.030 0.000 1.843 282 A HA -0.116 4.212 4.320 0.013 0.000 0.213 282 A C 1.571 179.168 177.584 0.020 0.000 1.202 282 A CA 1.703 53.755 52.037 0.025 0.000 0.607 282 A CB -0.360 18.657 19.000 0.028 0.000 0.847 282 A HN 0.342 nan 8.150 nan 0.000 0.445 283 D N -2.414 117.998 120.400 0.020 0.000 2.340 283 D HA 0.303 4.951 4.640 0.013 0.000 0.217 283 D C 1.158 177.467 176.300 0.014 0.000 1.081 283 D CA 0.915 54.924 54.000 0.016 0.000 0.842 283 D CB -0.301 40.508 40.800 0.015 0.000 0.934 283 D HN 0.743 nan 8.370 nan 0.000 0.511 284 G N 0.482 109.291 108.800 0.016 0.000 2.270 284 G HA2 -0.354 3.614 3.960 0.013 0.000 0.268 284 G HA3 -0.354 3.614 3.960 0.013 0.000 0.268 284 G C 0.578 175.485 174.900 0.012 0.000 0.982 284 G CA 0.892 46.000 45.100 0.013 0.000 0.628 284 G HN 0.940 nan 8.290 nan 0.000 0.544 285 S N -0.194 115.514 115.700 0.012 0.000 2.593 285 S HA 0.543 5.021 4.470 0.013 0.000 0.269 285 S C 0.244 174.849 174.600 0.008 0.000 1.334 285 S CA 0.722 58.928 58.200 0.009 0.000 1.015 285 S CB 1.488 64.693 63.200 0.008 0.000 0.912 285 S HN 0.561 nan 8.310 nan 0.000 0.541 286 T N 3.324 117.881 114.554 0.005 0.000 2.728 286 T HA 0.304 4.662 4.350 0.013 0.000 0.296 286 T C 0.950 175.650 174.700 0.000 0.000 0.940 286 T CA -0.330 61.772 62.100 0.003 0.000 1.013 286 T CB 0.452 69.321 68.868 0.001 0.000 0.912 286 T HN 0.641 nan 8.240 nan 0.000 0.484 287 M N 3.113 122.713 119.600 0.000 0.000 2.501 287 M HA 0.361 4.849 4.480 0.013 0.000 0.261 287 M C 0.255 176.551 176.300 -0.006 0.000 1.129 287 M CA 0.662 55.960 55.300 -0.003 0.000 1.126 287 M CB 0.479 33.077 32.600 -0.004 0.000 1.359 287 M HN 0.399 nan 8.290 nan 0.000 0.471 288 L N -0.234 120.985 121.223 -0.006 0.000 2.592 288 L HA 0.428 4.776 4.340 0.013 0.000 0.258 288 L C -2.194 174.668 176.870 -0.013 0.000 0.926 288 L CA -0.570 54.266 54.840 -0.008 0.000 0.885 288 L CB 2.112 44.172 42.059 0.001 0.000 1.380 288 L HN -0.215 nan 8.230 nan 0.000 0.415 289 D N 4.357 124.738 120.400 -0.031 0.000 2.386 289 D HA 0.358 5.006 4.640 0.013 0.000 0.247 289 D C -1.467 174.774 176.300 -0.099 0.000 1.336 289 D CA -0.305 53.668 54.000 -0.044 0.000 0.976 289 D CB 1.316 42.095 40.800 -0.034 0.000 1.257 289 D HN 0.332 nan 8.370 nan 0.000 0.570 290 K N 2.521 122.833 120.400 -0.146 0.000 2.259 290 K HA 0.536 4.864 4.320 0.013 0.000 0.252 290 K C -0.109 176.273 176.600 -0.364 0.000 0.936 290 K CA -0.739 55.333 56.287 -0.357 0.000 0.810 290 K CB 2.458 34.610 32.500 -0.581 0.000 1.143 290 K HN 0.317 nan 8.250 nan 0.000 0.427 291 R N 2.402 122.636 120.500 -0.444 0.000 2.371 291 R HA 0.294 4.642 4.340 0.013 0.000 0.312 291 R C -1.043 175.096 176.300 -0.268 0.000 0.980 291 R CA -0.636 55.297 56.100 -0.278 0.000 0.867 291 R CB 0.802 30.827 30.300 -0.459 0.000 1.163 291 R HN 0.428 nan 8.270 nan 0.000 0.492 292 Y N 1.434 121.817 120.300 0.138 0.000 2.331 292 Y HA 0.284 4.841 4.550 0.013 0.000 0.338 292 Y C 0.331 176.340 175.900 0.181 0.000 0.992 292 Y CA -0.917 57.260 58.100 0.128 0.000 1.121 292 Y CB 1.691 40.234 38.460 0.140 0.000 1.184 292 Y HN 0.176 nan 8.280 nan 0.000 0.469 293 V N 5.943 126.026 119.914 0.282 0.000 2.364 293 V HA 0.295 4.423 4.120 0.013 0.000 0.272 293 V C 0.147 176.353 176.094 0.188 0.000 1.036 293 V CA -0.790 61.651 62.300 0.234 0.000 0.880 293 V CB 0.405 32.323 31.823 0.160 0.000 0.991 293 V HN 0.565 nan 8.190 nan 0.000 0.460 294 I N 4.653 125.332 120.570 0.180 0.000 2.441 294 I HA 0.297 4.475 4.170 0.013 0.000 0.287 294 I C 1.258 177.426 176.117 0.085 0.000 1.049 294 I CA 0.151 61.505 61.300 0.089 0.000 1.381 294 I CB 1.503 39.531 38.000 0.047 0.000 1.409 294 I HN 0.782 nan 8.210 nan 0.000 0.523 295 T N 0.259 114.839 114.554 0.044 0.000 3.043 295 T HA 0.129 4.487 4.350 0.013 0.000 0.272 295 T C 0.972 175.708 174.700 0.059 0.000 0.990 295 T CA 0.033 62.166 62.100 0.055 0.000 0.897 295 T CB -0.021 68.871 68.868 0.040 0.000 1.111 295 T HN 0.836 nan 8.240 nan 0.000 0.529 296 N N 0.173 118.910 118.700 0.061 0.000 2.962 296 N HA -0.175 4.573 4.740 0.013 0.000 0.206 296 N C 0.985 176.506 175.510 0.018 0.000 0.907 296 N CA 1.408 54.500 53.050 0.071 0.000 1.029 296 N CB -1.503 37.041 38.487 0.095 0.000 1.009 296 N HN 0.610 nan 8.380 nan 0.000 0.587 297 G N 0.125 108.925 108.800 0.001 0.000 2.695 297 G HA2 0.073 4.041 3.960 0.013 0.000 0.205 297 G HA3 0.073 4.041 3.960 0.013 0.000 0.205 297 G C 0.780 175.665 174.900 -0.025 0.000 1.068 297 G CA 0.661 45.754 45.100 -0.012 0.000 0.842 297 G HN 0.467 nan 8.290 nan 0.000 0.628 298 N N 0.841 119.524 118.700 -0.028 0.000 2.276 298 N HA 0.091 4.839 4.740 0.013 0.000 0.212 298 N C 1.370 176.847 175.510 -0.055 0.000 1.127 298 N CA 0.018 53.052 53.050 -0.025 0.000 0.834 298 N CB 0.386 38.876 38.487 0.005 0.000 1.014 298 N HN 0.196 nan 8.380 nan 0.000 0.491 299 Q N 0.503 120.243 119.800 -0.100 0.000 2.079 299 Q HA 0.108 4.456 4.340 0.013 0.000 0.200 299 Q C 1.841 177.880 176.000 0.065 0.000 0.974 299 Q CA 1.319 57.046 55.803 -0.126 0.000 0.840 299 Q CB -0.216 28.383 28.738 -0.232 0.000 0.898 299 Q HN 0.331 nan 8.270 nan 0.000 0.430 300 L N -0.058 121.166 121.223 0.001 0.000 2.083 300 L HA -0.170 4.178 4.340 0.013 0.000 0.209 300 L C 2.327 179.190 176.870 -0.012 0.000 1.083 300 L CA 1.231 56.063 54.840 -0.013 0.000 0.752 300 L CB -0.597 41.425 42.059 -0.061 0.000 0.899 300 L HN 0.243 nan 8.230 nan 0.000 0.433 301 A N 0.054 122.865 122.820 -0.014 0.000 1.898 301 A HA -0.159 4.169 4.320 0.013 0.000 0.216 301 A C 2.259 179.828 177.584 -0.024 0.000 1.181 301 A CA 1.472 53.504 52.037 -0.010 0.000 0.620 301 A CB -0.680 18.322 19.000 0.003 0.000 0.819 301 A HN 0.332 nan 8.150 nan 0.000 0.442 302 I N -0.569 119.964 120.570 -0.061 0.000 2.163 302 I HA -0.336 3.842 4.170 0.013 0.000 0.243 302 I C 2.850 178.809 176.117 -0.264 0.000 1.085 302 I CA 1.999 63.144 61.300 -0.259 0.000 1.347 302 I CB -0.330 37.476 38.000 -0.324 0.000 1.044 302 I HN 0.556 nan 8.210 nan 0.000 0.408 303 Q N 0.929 120.679 119.800 -0.084 0.000 2.046 303 Q HA -0.222 4.126 4.340 0.013 0.000 0.200 303 Q C 2.115 178.077 176.000 -0.064 0.000 0.975 303 Q CA 1.536 57.297 55.803 -0.070 0.000 0.836 303 Q CB -0.060 28.681 28.738 0.004 0.000 0.896 303 Q HN 0.455 nan 8.270 nan 0.000 0.428 304 N N 0.464 119.135 118.700 -0.047 0.000 2.104 304 N HA -0.192 4.556 4.740 0.013 0.000 0.190 304 N C 1.362 176.883 175.510 0.018 0.000 1.024 304 N CA 1.713 54.744 53.050 -0.031 0.000 0.853 304 N CB -0.191 38.280 38.487 -0.028 0.000 1.008 304 N HN 0.355 nan 8.380 nan 0.000 0.424 305 D N 0.445 120.864 120.400 0.031 0.000 2.097 305 D HA -0.142 4.506 4.640 0.013 0.000 0.195 305 D C 2.106 178.497 176.300 0.151 0.000 0.989 305 D CA 0.536 54.600 54.000 0.107 0.000 0.827 305 D CB -0.091 40.818 40.800 0.181 0.000 0.966 305 D HN 0.046 nan 8.370 nan 0.000 0.456 306 L N 0.329 121.619 121.223 0.112 0.000 1.990 306 L HA -0.149 4.199 4.340 0.013 0.000 0.213 306 L C 2.131 179.090 176.870 0.148 0.000 1.072 306 L CA 1.703 56.633 54.840 0.151 0.000 0.755 306 L CB -0.762 41.334 42.059 0.061 0.000 0.889 306 L HN 0.239 nan 8.230 nan 0.000 0.432 307 L N -0.920 120.373 121.223 0.117 0.000 2.093 307 L HA -0.198 4.150 4.340 0.013 0.000 0.208 307 L C 2.476 179.604 176.870 0.429 0.000 1.085 307 L CA 1.348 56.325 54.840 0.228 0.000 0.755 307 L CB -0.588 41.448 42.059 -0.039 0.000 0.904 307 L HN 0.350 nan 8.230 nan 0.000 0.435 308 E N -0.304 120.051 120.200 0.259 0.000 2.058 308 E HA -0.188 4.170 4.350 0.013 0.000 0.194 308 E C 2.321 179.010 176.600 0.147 0.000 0.997 308 E CA 1.571 58.099 56.400 0.214 0.000 0.801 308 E CB -0.095 29.684 29.700 0.132 0.000 0.746 308 E HN 0.342 nan 8.360 nan 0.000 0.450 309 S N 0.931 116.712 115.700 0.135 0.000 2.368 309 S HA -0.111 4.367 4.470 0.013 0.000 0.225 309 S C 2.047 176.682 174.600 0.059 0.000 1.030 309 S CA 0.810 59.064 58.200 0.090 0.000 0.999 309 S CB -0.202 63.062 63.200 0.107 0.000 0.844 309 S HN 0.155 nan 8.310 nan 0.000 0.459 310 L N 1.116 122.394 121.223 0.091 0.000 2.017 310 L HA -0.116 4.232 4.340 0.013 0.000 0.208 310 L C 2.747 179.567 176.870 -0.083 0.000 1.073 310 L CA 1.298 56.153 54.840 0.024 0.000 0.745 310 L CB -0.713 41.404 42.059 0.096 0.000 0.894 310 L HN 0.339 nan 8.230 nan 0.000 0.432 311 S N -0.086 115.568 115.700 -0.077 0.000 2.380 311 S HA -0.309 4.169 4.470 0.013 0.000 0.229 311 S C 2.100 176.584 174.600 -0.193 0.000 1.043 311 S CA 2.121 60.120 58.200 -0.334 0.000 1.038 311 S CB -0.127 62.876 63.200 -0.328 0.000 0.872 311 S HN 0.372 nan 8.310 nan 0.000 0.456 312 K N 0.271 120.621 120.400 -0.083 0.000 2.021 312 K HA 0.104 4.432 4.320 0.013 0.000 0.205 312 K C 2.310 178.881 176.600 -0.048 0.000 1.047 312 K CA 1.012 57.269 56.287 -0.051 0.000 0.943 312 K CB -0.606 31.884 32.500 -0.016 0.000 0.725 312 K HN 0.367 nan 8.250 nan 0.000 0.439 313 A N 1.131 123.924 122.820 -0.044 0.000 1.978 313 A HA -0.112 4.216 4.320 0.013 0.000 0.220 313 A C 1.892 179.445 177.584 -0.050 0.000 1.170 313 A CA 1.326 53.340 52.037 -0.039 0.000 0.636 313 A CB -0.421 18.558 19.000 -0.035 0.000 0.810 313 A HN 0.369 nan 8.150 nan 0.000 0.448 314 L N -1.540 119.623 121.223 -0.099 0.000 2.607 314 L HA 0.113 4.461 4.340 0.013 0.000 0.228 314 L C 0.721 177.603 176.870 0.019 0.000 1.123 314 L CA 0.260 55.050 54.840 -0.084 0.000 0.890 314 L CB -0.205 41.642 42.059 -0.353 0.000 1.103 314 L HN 0.523 nan 8.230 nan 0.000 0.468 315 N N 1.730 120.410 118.700 -0.034 0.000 2.725 315 N HA -0.255 4.493 4.740 0.013 0.000 0.251 315 N C -0.094 175.393 175.510 -0.038 0.000 1.031 315 N CA 0.480 53.514 53.050 -0.026 0.000 0.720 315 N CB -0.745 37.750 38.487 0.013 0.000 0.930 315 N HN 0.381 nan 8.380 nan 0.000 0.543 316 Q N 0.506 120.215 119.800 -0.152 0.000 2.558 316 Q HA 0.494 4.842 4.340 0.013 0.000 0.252 316 Q C -2.728 173.000 176.000 -0.454 0.000 1.015 316 Q CA -1.917 53.745 55.803 -0.235 0.000 0.720 316 Q CB 1.336 29.904 28.738 -0.284 0.000 1.215 316 Q HN 0.236 nan 8.270 nan 0.000 0.500 317 P HA 0.016 nan 4.420 nan 0.000 0.271 317 P C -0.815 176.340 177.300 -0.242 0.000 1.216 317 P CA 0.038 62.993 63.100 -0.242 0.000 0.776 317 P CB 0.455 32.104 31.700 -0.085 0.000 0.881 318 W N 3.849 125.137 121.300 -0.021 0.000 2.311 318 W HA 0.259 4.927 4.660 0.013 0.000 0.310 318 W C -1.653 174.803 176.519 -0.105 0.000 1.274 318 W CA -1.984 55.319 57.345 -0.070 0.000 1.215 318 W CB -0.151 29.247 29.460 -0.102 0.000 1.227 318 W HN 0.324 nan 8.180 nan 0.000 0.523 319 P HA -0.017 nan 4.420 nan 0.000 0.272 319 P C 0.450 177.702 177.300 -0.080 0.000 1.223 319 P CA 0.068 63.176 63.100 0.013 0.000 0.784 319 P CB 0.771 32.496 31.700 0.041 0.000 0.923 320 Q N 0.976 120.752 119.800 -0.040 0.000 2.096 320 Q HA -0.274 4.074 4.340 0.013 0.000 0.208 320 Q C 2.150 178.086 176.000 -0.107 0.000 0.993 320 Q CA 1.728 57.498 55.803 -0.055 0.000 0.862 320 Q CB -0.356 28.371 28.738 -0.017 0.000 0.915 320 Q HN 0.433 nan 8.270 nan 0.000 0.416 321 R N 0.236 120.685 120.500 -0.086 0.000 2.105 321 R HA -0.167 4.181 4.340 0.013 0.000 0.239 321 R C 2.330 178.437 176.300 -0.321 0.000 1.135 321 R CA 1.412 57.471 56.100 -0.069 0.000 0.967 321 R CB -0.159 30.233 30.300 0.153 0.000 0.861 321 R HN 0.270 nan 8.270 nan 0.000 0.442 322 M N 0.831 119.908 119.600 -0.872 0.000 2.067 322 M HA -0.207 4.281 4.480 0.013 0.000 0.260 322 M C 1.829 177.822 176.300 -0.512 0.000 1.069 322 M CA 1.884 56.452 55.300 -1.220 0.000 1.117 322 M CB -0.475 31.175 32.600 -1.582 0.000 1.334 322 M HN 0.288 nan 8.290 nan 0.000 0.407 323 Q N -0.125 119.469 119.800 -0.343 0.000 2.096 323 Q HA -0.210 4.138 4.340 0.013 0.000 0.204 323 Q C 1.779 177.679 176.000 -0.165 0.000 0.982 323 Q CA 1.887 57.560 55.803 -0.217 0.000 0.850 323 Q CB -0.285 28.380 28.738 -0.122 0.000 0.901 323 Q HN 0.659 nan 8.270 nan 0.000 0.422 324 E N -0.031 120.088 120.200 -0.135 0.000 2.150 324 E HA -0.111 4.247 4.350 0.013 0.000 0.193 324 E C 1.940 178.490 176.600 -0.084 0.000 0.985 324 E CA 1.282 57.631 56.400 -0.085 0.000 0.814 324 E CB 0.033 29.704 29.700 -0.047 0.000 0.752 324 E HN 0.282 nan 8.360 nan 0.000 0.466 325 T N 1.607 116.102 114.554 -0.098 0.000 2.777 325 T HA -0.078 4.280 4.350 0.013 0.000 0.266 325 T C 1.913 176.523 174.700 -0.150 0.000 1.040 325 T CA 0.685 62.740 62.100 -0.074 0.000 1.141 325 T CB -0.091 68.786 68.868 0.015 0.000 0.868 325 T HN 0.098 nan 8.240 nan 0.000 0.444 326 L N 1.252 122.362 121.223 -0.188 0.000 2.093 326 L HA -0.147 4.201 4.340 0.013 0.000 0.208 326 L C 2.913 179.663 176.870 -0.201 0.000 1.085 326 L CA 1.530 56.236 54.840 -0.223 0.000 0.755 326 L CB -0.712 41.199 42.059 -0.246 0.000 0.904 326 L HN 0.389 nan 8.230 nan 0.000 0.435 327 Q N 0.741 120.454 119.800 -0.146 0.000 2.170 327 Q HA -0.208 4.140 4.340 0.013 0.000 0.203 327 Q C 1.900 177.845 176.000 -0.092 0.000 0.976 327 Q CA 1.659 57.404 55.803 -0.096 0.000 0.858 327 Q CB -0.233 28.473 28.738 -0.054 0.000 0.907 327 Q HN 0.282 nan 8.270 nan 0.000 0.433 328 K N 0.269 120.607 120.400 -0.104 0.000 2.155 328 K HA 0.010 4.338 4.320 0.013 0.000 0.203 328 K C 2.012 178.506 176.600 -0.176 0.000 1.052 328 K CA 1.496 57.730 56.287 -0.087 0.000 0.948 328 K CB -0.148 32.322 32.500 -0.050 0.000 0.728 328 K HN 0.609 nan 8.250 nan 0.000 0.448 329 I N -1.958 118.396 120.570 -0.359 0.000 3.645 329 I HA 0.119 4.297 4.170 0.013 0.000 0.300 329 I C 0.107 175.914 176.117 -0.517 0.000 1.260 329 I CA -0.055 60.796 61.300 -0.748 0.000 1.365 329 I CB 0.244 37.483 38.000 -1.268 0.000 1.077 329 I HN -0.147 nan 8.210 nan 0.000 0.439 330 L N 3.837 124.823 121.223 -0.395 0.000 2.312 330 L HA 0.504 4.852 4.340 0.013 0.000 0.281 330 L C -2.056 174.409 176.870 -0.676 0.000 1.070 330 L CA -1.948 52.623 54.840 -0.449 0.000 0.805 330 L CB 0.815 42.661 42.059 -0.355 0.000 1.174 330 L HN -0.015 nan 8.230 nan 0.000 0.434 331 P HA 0.152 nan 4.420 nan 0.000 0.275 331 P C -0.464 176.295 177.300 -0.901 0.000 1.266 331 P CA -0.159 62.138 63.100 -1.339 0.000 0.793 331 P CB 0.857 31.634 31.700 -1.538 0.000 1.074 332 H N -2.303 116.544 119.070 -0.371 0.000 2.557 332 H HA 0.226 4.790 4.556 0.013 0.000 0.281 332 H C 1.174 176.393 175.328 -0.182 0.000 0.990 332 H CA -0.035 55.877 56.048 -0.227 0.000 1.278 332 H CB 0.158 29.819 29.762 -0.167 0.000 1.451 332 H HN 0.240 nan 8.280 nan 0.000 0.516 333 R N 1.668 122.105 120.500 -0.105 0.000 2.347 333 R HA 0.086 4.434 4.340 0.013 0.000 0.304 333 R C 1.300 177.536 176.300 -0.107 0.000 1.072 333 R CA 0.231 56.284 56.100 -0.079 0.000 0.980 333 R CB 0.600 30.866 30.300 -0.056 0.000 0.986 333 R HN 0.391 nan 8.270 nan 0.000 0.448 334 G N 3.366 112.121 108.800 -0.074 0.000 2.649 334 G HA2 -0.436 3.532 3.960 0.013 0.000 0.220 334 G HA3 -0.436 3.532 3.960 0.013 0.000 0.220 334 G C 1.218 176.070 174.900 -0.080 0.000 1.189 334 G CA 1.092 46.146 45.100 -0.077 0.000 0.777 334 G HN 0.757 nan 8.290 nan 0.000 0.602 335 A N 0.143 122.934 122.820 -0.048 0.000 1.972 335 A HA 0.169 4.497 4.320 0.013 0.000 0.219 335 A C 2.453 180.032 177.584 -0.009 0.000 1.169 335 A CA 1.290 53.313 52.037 -0.023 0.000 0.635 335 A CB -0.306 18.707 19.000 0.021 0.000 0.810 335 A HN 0.396 nan 8.150 nan 0.000 0.446 336 L N -1.153 120.055 121.223 -0.025 0.000 2.131 336 L HA -0.154 4.194 4.340 0.013 0.000 0.210 336 L C 2.491 179.386 176.870 0.042 0.000 1.092 336 L CA 0.935 55.787 54.840 0.021 0.000 0.759 336 L CB -0.426 41.578 42.059 -0.092 0.000 0.903 336 L HN 0.462 nan 8.230 nan 0.000 0.435 337 L N -0.749 120.425 121.223 -0.082 0.000 2.109 337 L HA -0.118 4.230 4.340 0.013 0.000 0.207 337 L C 2.412 179.258 176.870 -0.040 0.000 1.086 337 L CA 1.800 56.553 54.840 -0.145 0.000 0.760 337 L CB -0.532 41.399 42.059 -0.213 0.000 0.910 337 L HN 0.068 nan 8.230 nan 0.000 0.437 338 T N 0.166 114.716 114.554 -0.006 0.000 2.684 338 T HA -0.146 4.212 4.350 0.013 0.000 0.267 338 T C 1.691 176.427 174.700 0.061 0.000 1.036 338 T CA 1.678 63.769 62.100 -0.015 0.000 1.148 338 T CB -0.305 68.397 68.868 -0.277 0.000 0.863 338 T HN 0.372 nan 8.240 nan 0.000 0.436 339 N N 0.834 119.583 118.700 0.082 0.000 2.084 339 N HA -0.033 4.715 4.740 0.013 0.000 0.190 339 N C 1.543 177.165 175.510 0.187 0.000 1.030 339 N CA 0.869 53.998 53.050 0.131 0.000 0.849 339 N CB -0.755 37.821 38.487 0.147 0.000 1.012 339 N HN 0.364 nan 8.380 nan 0.000 0.423 340 F N 0.826 120.841 119.950 0.109 0.000 2.126 340 F HA -0.244 4.291 4.527 0.013 0.000 0.299 340 F C 1.933 177.865 175.800 0.221 0.000 1.096 340 F CA 1.413 59.496 58.000 0.138 0.000 1.255 340 F CB -0.231 38.858 39.000 0.148 0.000 0.997 340 F HN 0.003 nan 8.300 nan 0.000 0.479 341 Y N 0.487 120.938 120.300 0.251 0.000 2.373 341 Y HA -0.133 4.426 4.550 0.014 0.000 0.293 341 Y C 2.596 178.517 175.900 0.034 0.000 1.129 341 Y CA 1.139 59.339 58.100 0.166 0.000 1.226 341 Y CB -1.259 37.318 38.460 0.196 0.000 1.000 341 Y HN 0.281 nan 8.280 nan 0.000 0.549 342 Q N -0.256 119.629 119.800 0.142 0.000 2.050 342 Q HA -0.171 4.177 4.340 0.013 0.000 0.202 342 Q C 2.391 178.294 176.000 -0.162 0.000 0.980 342 Q CA 1.591 57.363 55.803 -0.052 0.000 0.840 342 Q CB -0.111 28.626 28.738 -0.001 0.000 0.898 342 Q HN 0.413 nan 8.270 nan 0.000 0.424 343 A N 0.252 123.057 122.820 -0.025 0.000 1.902 343 A HA -0.233 4.095 4.320 0.013 0.000 0.217 343 A C 1.979 179.546 177.584 -0.028 0.000 1.181 343 A CA 1.576 53.630 52.037 0.030 0.000 0.623 343 A CB -1.037 17.928 19.000 -0.058 0.000 0.818 343 A HN 0.615 nan 8.150 nan 0.000 0.443 344 H N -0.653 118.275 119.070 -0.236 0.000 2.387 344 H HA -0.172 4.392 4.556 0.013 0.000 0.299 344 H C 1.818 177.156 175.328 0.016 0.000 1.090 344 H CA 1.955 57.922 56.048 -0.134 0.000 1.332 344 H CB -0.025 29.704 29.762 -0.054 0.000 1.386 344 H HN 0.506 nan 8.280 nan 0.000 0.516 345 D N -0.163 120.215 120.400 -0.036 0.000 2.144 345 D HA -0.159 4.489 4.640 0.013 0.000 0.200 345 D C 1.894 178.220 176.300 0.043 0.000 0.978 345 D CA 0.923 54.889 54.000 -0.055 0.000 0.833 345 D CB -0.332 40.412 40.800 -0.094 0.000 0.961 345 D HN 0.297 nan 8.370 nan 0.000 0.470 346 Y N 0.398 120.755 120.300 0.095 0.000 2.114 346 Y HA -0.142 4.416 4.550 0.013 0.000 0.282 346 Y C 2.278 178.268 175.900 0.149 0.000 1.165 346 Y CA 0.872 59.022 58.100 0.083 0.000 1.148 346 Y CB -1.194 37.276 38.460 0.017 0.000 0.972 346 Y HN 0.064 nan 8.280 nan 0.000 0.504 347 L N -0.003 121.371 121.223 0.253 0.000 1.990 347 L HA -0.236 4.112 4.340 0.013 0.000 0.213 347 L C 2.149 179.280 176.870 0.435 0.000 1.072 347 L CA 1.712 56.728 54.840 0.293 0.000 0.755 347 L CB -0.989 41.142 42.059 0.120 0.000 0.889 347 L HN 0.225 nan 8.230 nan 0.000 0.432 348 L N -1.218 120.110 121.223 0.176 0.000 2.043 348 L HA -0.308 4.040 4.340 0.013 0.000 0.212 348 L C 2.544 179.555 176.870 0.235 0.000 1.075 348 L CA 1.643 56.550 54.840 0.110 0.000 0.752 348 L CB -0.936 41.028 42.059 -0.158 0.000 0.891 348 L HN 0.420 nan 8.230 nan 0.000 0.432 349 H N -0.569 118.607 119.070 0.177 0.000 2.353 349 H HA -0.084 4.480 4.556 0.014 0.000 0.300 349 H C 1.913 177.210 175.328 -0.051 0.000 1.090 349 H CA 1.558 57.640 56.048 0.055 0.000 1.327 349 H CB -0.302 29.474 29.762 0.023 0.000 1.383 349 H HN 0.443 nan 8.280 nan 0.000 0.508 350 G N 0.311 109.213 108.800 0.171 0.000 2.284 350 G HA2 -0.327 3.641 3.960 0.013 0.000 0.247 350 G HA3 -0.327 3.641 3.960 0.013 0.000 0.247 350 G C 0.300 175.004 174.900 -0.327 0.000 1.012 350 G CA 0.440 45.406 45.100 -0.223 0.000 0.618 350 G HN 0.656 nan 8.290 nan 0.000 0.521 351 D N 0.812 120.940 120.400 -0.454 0.000 2.361 351 D HA 0.214 4.862 4.640 0.013 0.000 0.239 351 D C 0.674 176.926 176.300 -0.079 0.000 1.200 351 D CA 0.206 54.029 54.000 -0.295 0.000 0.915 351 D CB 0.613 41.177 40.800 -0.393 0.000 1.170 351 D HN 0.045 nan 8.370 nan 0.000 0.444 352 D N 0.706 121.115 120.400 0.014 0.000 2.116 352 D HA -0.177 4.471 4.640 0.013 0.000 0.193 352 D C 1.872 178.150 176.300 -0.037 0.000 0.998 352 D CA 1.616 55.640 54.000 0.040 0.000 0.836 352 D CB -0.016 40.826 40.800 0.069 0.000 0.951 352 D HN 0.485 nan 8.370 nan 0.000 0.449 353 K N 0.245 120.604 120.400 -0.069 0.000 2.057 353 K HA 0.007 4.336 4.320 0.013 0.000 0.206 353 K C 2.366 178.862 176.600 -0.173 0.000 1.050 353 K CA 0.835 57.053 56.287 -0.114 0.000 0.935 353 K CB -0.062 32.372 32.500 -0.110 0.000 0.715 353 K HN -0.062 nan 8.250 nan 0.000 0.439 354 S N 1.673 117.282 115.700 -0.151 0.000 2.365 354 S HA -0.129 4.349 4.470 0.013 0.000 0.225 354 S C 1.936 176.471 174.600 -0.109 0.000 1.039 354 S CA 1.236 59.342 58.200 -0.157 0.000 1.033 354 S CB -0.318 62.905 63.200 0.037 0.000 0.887 354 S HN 0.198 nan 8.310 nan 0.000 0.447 355 L N 1.515 122.725 121.223 -0.021 0.000 2.046 355 L HA -0.148 4.200 4.340 0.013 0.000 0.208 355 L C 2.189 179.044 176.870 -0.024 0.000 1.077 355 L CA 0.991 55.846 54.840 0.026 0.000 0.747 355 L CB -0.889 41.206 42.059 0.059 0.000 0.896 355 L HN 0.266 nan 8.230 nan 0.000 0.432 356 N N 0.535 119.194 118.700 -0.069 0.000 2.084 356 N HA -0.154 4.594 4.740 0.013 0.000 0.190 356 N C 1.924 177.359 175.510 -0.124 0.000 1.030 356 N CA 1.233 54.234 53.050 -0.082 0.000 0.849 356 N CB -0.286 38.144 38.487 -0.095 0.000 1.012 356 N HN 0.295 nan 8.380 nan 0.000 0.423 357 R N 0.656 121.013 120.500 -0.239 0.000 2.091 357 R HA -0.011 4.337 4.340 0.013 0.000 0.238 357 R C 2.201 178.388 176.300 -0.187 0.000 1.136 357 R CA 1.348 57.238 56.100 -0.349 0.000 0.959 357 R CB -0.380 29.429 30.300 -0.818 0.000 0.856 357 R HN 0.213 nan 8.270 nan 0.000 0.437 358 A N 0.345 123.116 122.820 -0.082 0.000 1.877 358 A HA -0.213 4.115 4.320 0.013 0.000 0.216 358 A C 2.211 179.818 177.584 0.039 0.000 1.186 358 A CA 1.937 54.035 52.037 0.102 0.000 0.620 358 A CB -0.747 18.341 19.000 0.147 0.000 0.822 358 A HN 0.320 nan 8.150 nan 0.000 0.443 359 S N -0.742 114.964 115.700 0.009 0.000 2.359 359 S HA -0.239 4.239 4.470 0.013 0.000 0.224 359 S C 2.097 176.696 174.600 -0.002 0.000 1.035 359 S CA 1.855 60.057 58.200 0.004 0.000 1.018 359 S CB -0.338 62.863 63.200 0.001 0.000 0.876 359 S HN 0.715 nan 8.310 nan 0.000 0.448 360 E N 0.080 120.272 120.200 -0.013 0.000 2.072 360 E HA -0.079 4.279 4.350 0.013 0.000 0.190 360 E C 2.268 178.876 176.600 0.013 0.000 0.982 360 E CA 0.845 57.240 56.400 -0.009 0.000 0.803 360 E CB -0.303 29.380 29.700 -0.028 0.000 0.755 360 E HN 0.541 nan 8.360 nan 0.000 0.453 361 L N 0.632 121.873 121.223 0.030 0.000 2.012 361 L HA -0.205 4.143 4.340 0.013 0.000 0.210 361 L C 2.540 179.442 176.870 0.053 0.000 1.073 361 L CA 1.096 55.975 54.840 0.064 0.000 0.748 361 L CB -0.143 41.986 42.059 0.117 0.000 0.891 361 L HN 0.285 nan 8.230 nan 0.000 0.431 362 L N -1.144 120.097 121.223 0.030 0.000 2.141 362 L HA -0.114 4.234 4.340 0.013 0.000 0.209 362 L C 2.526 179.401 176.870 0.008 0.000 1.094 362 L CA 1.064 55.910 54.840 0.010 0.000 0.763 362 L CB -0.904 41.142 42.059 -0.023 0.000 0.908 362 L HN 0.318 nan 8.230 nan 0.000 0.437 363 G N -0.475 108.331 108.800 0.009 0.000 2.422 363 G HA2 -0.216 3.752 3.960 0.013 0.000 0.218 363 G HA3 -0.216 3.752 3.960 0.013 0.000 0.218 363 G C 1.431 176.345 174.900 0.023 0.000 1.146 363 G CA 0.483 45.588 45.100 0.009 0.000 0.769 363 G HN 0.389 nan 8.290 nan 0.000 0.547 364 E N 0.051 120.271 120.200 0.034 0.000 2.031 364 E HA -0.073 4.285 4.350 0.013 0.000 0.193 364 E C 2.501 179.140 176.600 0.064 0.000 0.994 364 E CA 0.714 57.142 56.400 0.046 0.000 0.800 364 E CB -0.171 29.561 29.700 0.052 0.000 0.752 364 E HN 0.462 nan 8.360 nan 0.000 0.447 365 I N 0.647 121.265 120.570 0.080 0.000 2.163 365 I HA -0.285 3.893 4.170 0.013 0.000 0.243 365 I C 2.366 178.552 176.117 0.114 0.000 1.085 365 I CA 0.901 62.275 61.300 0.123 0.000 1.347 365 I CB -0.215 37.880 38.000 0.157 0.000 1.044 365 I HN 0.008 nan 8.210 nan 0.000 0.408 366 V N 0.456 120.404 119.914 0.058 0.000 2.427 366 V HA -0.312 3.816 4.120 0.013 0.000 0.248 366 V C 2.478 178.605 176.094 0.055 0.000 1.051 366 V CA 2.091 64.416 62.300 0.042 0.000 1.048 366 V CB -0.648 31.174 31.823 -0.002 0.000 0.666 366 V HN 0.546 nan 8.190 nan 0.000 0.456 367 Q N 0.602 120.430 119.800 0.047 0.000 2.061 367 Q HA -0.238 4.110 4.340 0.013 0.000 0.204 367 Q C 2.332 178.365 176.000 0.055 0.000 0.984 367 Q CA 2.500 58.329 55.803 0.043 0.000 0.846 367 Q CB -0.247 28.512 28.738 0.035 0.000 0.902 367 Q HN 0.724 nan 8.270 nan 0.000 0.421 368 S N -1.209 114.532 115.700 0.068 0.000 2.461 368 S HA 0.007 4.485 4.470 0.013 0.000 0.228 368 S C 0.945 175.595 174.600 0.083 0.000 1.005 368 S CA 0.545 58.787 58.200 0.070 0.000 0.942 368 S CB 0.346 63.590 63.200 0.073 0.000 0.776 368 S HN 0.193 nan 8.310 nan 0.000 0.514 369 S N 1.952 117.720 115.700 0.112 0.000 2.293 369 S HA 0.436 4.914 4.470 0.013 0.000 0.154 369 S C -2.335 172.356 174.600 0.151 0.000 1.602 369 S CA -1.135 57.145 58.200 0.134 0.000 1.260 369 S CB 1.286 64.586 63.200 0.168 0.000 1.270 369 S HN 0.210 nan 8.310 nan 0.000 0.416 370 P HA -0.112 nan 4.420 nan 0.000 0.225 370 P C 0.966 178.326 177.300 0.101 0.000 1.148 370 P CA 0.783 63.934 63.100 0.085 0.000 0.779 370 P CB -0.041 31.693 31.700 0.057 0.000 0.780 371 E N -1.373 118.900 120.200 0.122 0.000 2.358 371 E HA -0.119 4.239 4.350 0.013 0.000 0.195 371 E C 0.638 177.357 176.600 0.198 0.000 1.010 371 E CA -0.117 56.360 56.400 0.128 0.000 0.856 371 E CB -0.676 29.090 29.700 0.109 0.000 0.795 371 E HN 0.033 nan 8.360 nan 0.000 0.504 372 F N 3.693 123.651 119.950 0.014 0.000 2.679 372 F HA 0.205 4.740 4.527 0.013 0.000 0.351 372 F C 0.479 176.292 175.800 0.022 0.000 1.279 372 F CA -0.536 57.458 58.000 -0.009 0.000 1.227 372 F CB -0.511 38.479 39.000 -0.016 0.000 1.623 372 F HN -0.147 nan 8.300 nan 0.000 0.666 373 T N 2.607 117.302 114.554 0.234 0.000 2.803 373 T HA -0.282 4.076 4.350 0.013 0.000 0.269 373 T C 1.600 176.303 174.700 0.005 0.000 1.052 373 T CA 1.658 63.811 62.100 0.088 0.000 1.136 373 T CB -0.514 68.415 68.868 0.102 0.000 0.864 373 T HN 0.617 nan 8.240 nan 0.000 0.467 374 Y N 1.897 122.128 120.300 -0.115 0.000 2.293 374 Y HA 0.090 4.648 4.550 0.013 0.000 0.291 374 Y C 2.482 178.203 175.900 -0.298 0.000 1.137 374 Y CA 0.357 58.348 58.100 -0.182 0.000 1.202 374 Y CB -0.636 37.751 38.460 -0.121 0.000 0.990 374 Y HN 0.205 nan 8.280 nan 0.000 0.537 375 A N 0.347 122.732 122.820 -0.724 0.000 1.933 375 A HA -0.191 4.137 4.320 0.013 0.000 0.218 375 A C 2.313 179.735 177.584 -0.270 0.000 1.175 375 A CA 1.725 53.440 52.037 -0.536 0.000 0.628 375 A CB -0.519 17.958 19.000 -0.872 0.000 0.814 375 A HN 0.497 nan 8.150 nan 0.000 0.444 376 R N -0.518 119.843 120.500 -0.232 0.000 2.081 376 R HA -0.068 4.280 4.340 0.013 0.000 0.235 376 R C 2.498 178.712 176.300 -0.144 0.000 1.131 376 R CA 1.227 57.247 56.100 -0.134 0.000 0.960 376 R CB -0.477 29.774 30.300 -0.082 0.000 0.856 376 R HN 0.506 nan 8.270 nan 0.000 0.436 377 A N 1.078 123.775 122.820 -0.205 0.000 1.902 377 A HA -0.234 4.094 4.320 0.013 0.000 0.217 377 A C 2.049 179.494 177.584 -0.232 0.000 1.181 377 A CA 1.711 53.615 52.037 -0.221 0.000 0.623 377 A CB -0.387 18.445 19.000 -0.279 0.000 0.818 377 A HN 0.314 nan 8.150 nan 0.000 0.443 378 E N 0.061 120.085 120.200 -0.294 0.000 2.110 378 E HA -0.200 4.158 4.350 0.013 0.000 0.193 378 E C 1.980 178.535 176.600 -0.075 0.000 0.988 378 E CA 1.739 58.046 56.400 -0.154 0.000 0.804 378 E CB -0.174 29.501 29.700 -0.041 0.000 0.745 378 E HN 0.618 nan 8.360 nan 0.000 0.458 379 K N -0.435 119.917 120.400 -0.080 0.000 2.057 379 K HA -0.077 4.251 4.320 0.013 0.000 0.206 379 K C 2.000 178.584 176.600 -0.027 0.000 1.050 379 K CA 1.181 57.442 56.287 -0.043 0.000 0.935 379 K CB -0.237 32.235 32.500 -0.046 0.000 0.715 379 K HN 0.186 nan 8.250 nan 0.000 0.439 380 A N 1.006 123.799 122.820 -0.045 0.000 1.969 380 A HA -0.118 4.210 4.320 0.013 0.000 0.218 380 A C 1.987 179.569 177.584 -0.004 0.000 1.169 380 A CA 1.193 53.213 52.037 -0.029 0.000 0.635 380 A CB -0.478 18.495 19.000 -0.045 0.000 0.810 380 A HN 0.393 nan 8.150 nan 0.000 0.445 381 L N -0.266 120.952 121.223 -0.009 0.000 2.023 381 L HA -0.053 4.295 4.340 0.013 0.000 0.205 381 L C 2.340 179.259 176.870 0.082 0.000 1.073 381 L CA 1.853 56.708 54.840 0.026 0.000 0.745 381 L CB -0.686 41.375 42.059 0.004 0.000 0.900 381 L HN 0.114 nan 8.230 nan 0.000 0.435 382 V N 0.512 120.475 119.914 0.082 0.000 2.278 382 V HA -0.369 3.759 4.120 0.013 0.000 0.251 382 V C 2.323 178.480 176.094 0.104 0.000 1.062 382 V CA 2.233 64.603 62.300 0.116 0.000 1.038 382 V CB -0.879 30.993 31.823 0.082 0.000 0.646 382 V HN 0.514 nan 8.190 nan 0.000 0.447 383 D N 0.013 120.455 120.400 0.069 0.000 2.144 383 D HA -0.106 4.542 4.640 0.013 0.000 0.200 383 D C 2.002 178.365 176.300 0.104 0.000 0.978 383 D CA 1.711 55.754 54.000 0.070 0.000 0.833 383 D CB -0.281 40.539 40.800 0.033 0.000 0.961 383 D HN 0.626 nan 8.370 nan 0.000 0.470 384 I N -1.094 119.534 120.570 0.097 0.000 2.315 384 I HA -0.156 4.022 4.170 0.013 0.000 0.248 384 I C 2.256 178.469 176.117 0.160 0.000 1.117 384 I CA 0.630 62.005 61.300 0.126 0.000 1.404 384 I CB -0.603 37.455 38.000 0.096 0.000 1.071 384 I HN -0.190 nan 8.210 nan 0.000 0.419 385 V N 1.380 121.387 119.914 0.154 0.000 2.358 385 V HA -0.190 3.938 4.120 0.013 0.000 0.246 385 V C 2.825 178.995 176.094 0.127 0.000 1.047 385 V CA 1.806 64.203 62.300 0.162 0.000 1.035 385 V CB -0.770 31.203 31.823 0.251 0.000 0.658 385 V HN 0.368 nan 8.190 nan 0.000 0.452 386 R N -0.514 120.075 120.500 0.149 0.000 2.097 386 R HA -0.243 4.105 4.340 0.013 0.000 0.236 386 R C 2.390 178.824 176.300 0.223 0.000 1.135 386 R CA 2.270 58.479 56.100 0.182 0.000 0.934 386 R CB -0.649 29.745 30.300 0.157 0.000 0.846 386 R HN 0.624 nan 8.270 nan 0.000 0.431 387 H N 0.679 119.817 119.070 0.114 0.000 2.387 387 H HA -0.111 4.453 4.556 0.013 0.000 0.299 387 H C 2.039 177.415 175.328 0.081 0.000 1.099 387 H CA 2.026 58.135 56.048 0.102 0.000 1.315 387 H CB -0.173 29.630 29.762 0.068 0.000 1.380 387 H HN 0.253 nan 8.280 nan 0.000 0.513 388 S N -0.560 115.154 115.700 0.023 0.000 2.419 388 S HA -0.242 4.236 4.470 0.013 0.000 0.235 388 S C 1.914 176.448 174.600 -0.110 0.000 1.019 388 S CA 1.645 59.828 58.200 -0.028 0.000 0.982 388 S CB -0.183 63.055 63.200 0.062 0.000 0.789 388 S HN 0.671 nan 8.310 nan 0.000 0.490 389 Q N -0.207 119.491 119.800 -0.170 0.000 2.391 389 Q HA 0.161 4.509 4.340 0.013 0.000 0.211 389 Q C -0.070 175.563 176.000 -0.612 0.000 0.908 389 Q CA 0.575 56.159 55.803 -0.365 0.000 0.920 389 Q CB 0.304 28.786 28.738 -0.426 0.000 1.056 389 Q HN 0.816 nan 8.270 nan 0.000 0.523 390 H N -0.271 118.734 119.070 -0.107 0.000 2.386 390 H HA 0.149 4.713 4.556 0.013 0.000 0.232 390 H C -1.945 173.247 175.328 -0.227 0.000 1.416 390 H CA -1.713 54.271 56.048 -0.106 0.000 1.285 390 H CB 0.579 30.314 29.762 -0.045 0.000 1.625 390 H HN 0.091 nan 8.280 nan 0.000 0.521 391 P HA -0.103 nan 4.420 nan 0.000 0.234 391 P C 0.425 177.643 177.300 -0.137 0.000 1.167 391 P CA 0.807 63.645 63.100 -0.435 0.000 0.763 391 P CB 0.434 31.994 31.700 -0.233 0.000 0.835 392 L N -0.530 120.681 121.223 -0.020 0.000 2.978 392 L HA 0.333 4.681 4.340 0.013 0.000 0.239 392 L C 0.394 177.314 176.870 0.084 0.000 1.293 392 L CA -0.159 54.710 54.840 0.048 0.000 1.085 392 L CB -0.424 41.654 42.059 0.031 0.000 1.432 392 L HN -0.140 nan 8.230 nan 0.000 0.512 393 D N 1.776 122.261 120.400 0.142 0.000 2.457 393 D HA 0.371 5.019 4.640 0.013 0.000 0.240 393 D C -0.834 175.553 176.300 0.146 0.000 1.041 393 D CA -0.243 53.834 54.000 0.128 0.000 0.861 393 D CB 1.933 42.801 40.800 0.114 0.000 1.394 393 D HN 0.324 nan 8.370 nan 0.000 0.473 394 E N 1.156 121.399 120.200 0.073 0.000 2.274 394 E HA 0.405 4.763 4.350 0.013 0.000 0.269 394 E C -1.047 175.562 176.600 0.015 0.000 0.891 394 E CA -0.995 55.428 56.400 0.037 0.000 0.784 394 E CB 1.813 31.530 29.700 0.028 0.000 1.225 394 E HN 0.063 nan 8.360 nan 0.000 0.412 395 K N 2.759 123.160 120.400 0.001 0.000 2.248 395 K HA 0.131 4.459 4.320 0.013 0.000 0.281 395 K C 0.220 176.815 176.600 -0.009 0.000 1.054 395 K CA -0.370 55.914 56.287 -0.005 0.000 0.903 395 K CB 1.110 33.606 32.500 -0.008 0.000 1.077 395 K HN 0.623 nan 8.250 nan 0.000 0.474 396 Q N 1.237 121.033 119.800 -0.006 0.000 2.010 396 Q HA -0.272 4.076 4.340 0.013 0.000 0.181 396 Q C -0.222 175.773 176.000 -0.008 0.000 0.682 396 Q CA 1.329 57.128 55.803 -0.007 0.000 1.544 396 Q CB -1.586 27.147 28.738 -0.008 0.000 1.985 396 Q HN 0.690 nan 8.270 nan 0.000 0.655 397 L N -4.396 116.820 121.223 -0.012 0.000 3.841 397 L HA -0.078 4.270 4.340 0.013 0.000 0.536 397 L C -0.533 176.328 176.870 -0.016 0.000 1.003 397 L CA 1.541 56.371 54.840 -0.016 0.000 1.017 397 L CB -1.447 40.607 42.059 -0.008 0.000 0.766 397 L HN 0.302 nan 8.230 nan 0.000 0.838 398 A N 1.909 124.716 122.820 -0.021 0.000 2.549 398 A HA 1.051 5.379 4.320 0.013 0.000 0.306 398 A C 0.192 177.754 177.584 -0.037 0.000 1.053 398 A CA 0.381 52.398 52.037 -0.034 0.000 0.892 398 A CB 0.610 19.586 19.000 -0.040 0.000 1.329 398 A HN 2.933 nan 8.150 nan 0.000 0.388 399 A N 0.969 123.764 122.820 -0.042 0.000 3.562 399 A HA 0.269 4.597 4.320 0.013 0.000 0.059 399 A C 1.013 178.566 177.584 -0.051 0.000 1.299 399 A CA 0.640 52.651 52.037 -0.044 0.000 1.191 399 A CB -1.526 17.443 19.000 -0.051 0.000 0.843 399 A HN 2.184 nan 8.150 nan 0.000 0.402 400 L N 1.473 122.650 121.223 -0.076 0.000 2.042 400 L HA -0.122 4.226 4.340 0.013 0.000 0.210 400 L C 1.730 178.556 176.870 -0.072 0.000 1.076 400 L CA 3.259 58.048 54.840 -0.083 0.000 0.749 400 L CB -0.790 41.179 42.059 -0.150 0.000 0.893 400 L HN 0.623 nan 8.230 nan 0.000 0.432 401 N N -0.946 117.707 118.700 -0.079 0.000 2.223 401 N HA -0.146 4.602 4.740 0.013 0.000 0.185 401 N C 1.690 177.178 175.510 -0.038 0.000 1.016 401 N CA 1.734 54.750 53.050 -0.055 0.000 0.863 401 N CB -0.510 37.946 38.487 -0.051 0.000 0.983 401 N HN 0.464 nan 8.380 nan 0.000 0.429 402 T N 1.013 115.545 114.554 -0.036 0.000 2.668 402 T HA -0.128 4.230 4.350 0.013 0.000 0.262 402 T C 1.763 176.447 174.700 -0.026 0.000 1.045 402 T CA 1.069 63.153 62.100 -0.027 0.000 1.152 402 T CB -0.191 68.663 68.868 -0.023 0.000 0.864 402 T HN 0.363 nan 8.240 nan 0.000 0.419 403 E N 0.378 120.561 120.200 -0.029 0.000 2.086 403 E HA -0.207 4.151 4.350 0.013 0.000 0.205 403 E C 2.008 178.589 176.600 -0.031 0.000 1.027 403 E CA 1.492 57.875 56.400 -0.028 0.000 0.830 403 E CB -0.110 29.573 29.700 -0.028 0.000 0.751 403 E HN 0.293 nan 8.360 nan 0.000 0.456 404 I N 1.320 121.870 120.570 -0.032 0.000 2.286 404 I HA -0.170 4.008 4.170 0.013 0.000 0.245 404 I C 1.895 177.992 176.117 -0.032 0.000 1.104 404 I CA 1.205 62.486 61.300 -0.031 0.000 1.397 404 I CB -1.336 36.648 38.000 -0.026 0.000 1.072 404 I HN 0.127 nan 8.210 nan 0.000 0.417 405 D N 1.031 121.414 120.400 -0.028 0.000 2.092 405 D HA -0.193 4.455 4.640 0.013 0.000 0.193 405 D C 2.054 178.339 176.300 -0.025 0.000 0.994 405 D CA 1.107 55.092 54.000 -0.025 0.000 0.828 405 D CB -0.316 40.471 40.800 -0.021 0.000 0.963 405 D HN 0.213 nan 8.370 nan 0.000 0.450 406 N N 0.487 119.173 118.700 -0.023 0.000 2.011 406 N HA -0.191 4.557 4.740 0.013 0.000 0.199 406 N C 1.977 177.471 175.510 -0.026 0.000 1.047 406 N CA 0.997 54.034 53.050 -0.021 0.000 0.863 406 N CB -0.479 37.996 38.487 -0.018 0.000 1.056 406 N HN 0.109 nan 8.380 nan 0.000 0.427 407 I N 1.414 121.964 120.570 -0.033 0.000 2.145 407 I HA -0.263 3.915 4.170 0.013 0.000 0.244 407 I C 2.147 178.234 176.117 -0.049 0.000 1.075 407 I CA 1.211 62.487 61.300 -0.041 0.000 1.332 407 I CB -0.511 37.459 38.000 -0.051 0.000 1.033 407 I HN 0.237 nan 8.210 nan 0.000 0.410 408 V N -1.926 117.954 119.914 -0.057 0.000 3.383 408 V HA -0.059 4.069 4.120 0.013 0.000 0.272 408 V C 1.770 177.831 176.094 -0.056 0.000 1.181 408 V CA 1.567 63.822 62.300 -0.075 0.000 1.171 408 V CB -2.112 29.659 31.823 -0.086 0.000 0.800 408 V HN 0.666 nan 8.190 nan 0.000 0.515 409 T N -2.485 112.047 114.554 -0.037 0.000 3.023 409 T HA 0.364 4.722 4.350 0.013 0.000 0.253 409 T C 0.466 175.157 174.700 -0.015 0.000 1.038 409 T CA -0.198 61.887 62.100 -0.024 0.000 0.962 409 T CB -0.327 68.531 68.868 -0.017 0.000 1.018 409 T HN 0.423 nan 8.240 nan 0.000 0.521 410 L N 3.492 124.706 121.223 -0.015 0.000 2.369 410 L HA 0.304 4.652 4.340 0.013 0.000 0.279 410 L C -1.082 175.790 176.870 0.003 0.000 1.108 410 L CA -1.927 52.911 54.840 -0.002 0.000 0.852 410 L CB 0.926 42.987 42.059 0.003 0.000 1.169 410 L HN 0.040 nan 8.230 nan 0.000 0.452 411 P HA -0.161 nan 4.420 nan 0.000 0.220 411 P C 0.786 178.099 177.300 0.021 0.000 1.148 411 P CA 1.133 64.240 63.100 0.012 0.000 0.803 411 P CB 0.280 31.988 31.700 0.013 0.000 0.782 412 E N 0.320 120.536 120.200 0.026 0.000 2.209 412 E HA -0.124 4.234 4.350 0.013 0.000 0.196 412 E C 1.724 178.352 176.600 0.046 0.000 0.993 412 E CA 0.834 57.257 56.400 0.037 0.000 0.819 412 E CB -0.608 29.120 29.700 0.047 0.000 0.745 412 E HN 0.350 nan 8.360 nan 0.000 0.477 413 L N 1.054 122.301 121.223 0.040 0.000 2.628 413 L HA 0.126 4.474 4.340 0.013 0.000 0.229 413 L C 0.014 176.905 176.870 0.036 0.000 1.137 413 L CA -0.583 54.288 54.840 0.051 0.000 0.909 413 L CB -0.242 41.841 42.059 0.038 0.000 1.137 413 L HN -0.056 nan 8.230 nan 0.000 0.470 414 N N 1.655 120.373 118.700 0.031 0.000 2.293 414 N HA -0.114 4.634 4.740 0.013 0.000 0.253 414 N C 0.401 175.961 175.510 0.084 0.000 1.248 414 N CA 0.663 53.739 53.050 0.044 0.000 0.845 414 N CB -0.097 38.415 38.487 0.043 0.000 1.073 414 N HN 0.111 nan 8.380 nan 0.000 0.464 415 N N -0.790 117.996 118.700 0.144 0.000 2.741 415 N HA -0.198 4.550 4.740 0.013 0.000 0.250 415 N C -1.294 174.324 175.510 0.180 0.000 1.115 415 N CA 0.585 53.751 53.050 0.193 0.000 0.724 415 N CB -1.272 37.286 38.487 0.119 0.000 1.090 415 N HN 0.457 nan 8.380 nan 0.000 0.558 416 L N -0.647 120.686 121.223 0.184 0.000 2.322 416 L HA 0.364 4.712 4.340 0.013 0.000 0.279 416 L C 1.582 178.598 176.870 0.243 0.000 1.036 416 L CA -0.376 54.570 54.840 0.177 0.000 0.807 416 L CB 1.608 43.764 42.059 0.162 0.000 1.226 416 L HN 0.121 nan 8.230 nan 0.000 0.433 417 S N 2.474 118.290 115.700 0.194 0.000 2.370 417 S HA -0.196 4.282 4.470 0.013 0.000 0.226 417 S C 1.712 176.403 174.600 0.153 0.000 1.033 417 S CA 1.443 59.749 58.200 0.177 0.000 1.011 417 S CB -0.174 63.064 63.200 0.063 0.000 0.852 417 S HN 0.637 nan 8.310 nan 0.000 0.457 418 I N 0.925 121.574 120.570 0.132 0.000 2.335 418 I HA -0.174 4.004 4.170 0.013 0.000 0.251 418 I C 1.618 177.730 176.117 -0.008 0.000 1.129 418 I CA 1.213 62.551 61.300 0.064 0.000 1.402 418 I CB -0.123 37.917 38.000 0.067 0.000 1.069 418 I HN 0.336 nan 8.210 nan 0.000 0.424 419 I N 0.070 120.610 120.570 -0.050 0.000 2.315 419 I HA -0.265 3.913 4.170 0.013 0.000 0.248 419 I C 2.301 178.234 176.117 -0.308 0.000 1.117 419 I CA 1.631 62.807 61.300 -0.206 0.000 1.404 419 I CB -1.576 36.229 38.000 -0.324 0.000 1.071 419 I HN 0.257 nan 8.210 nan 0.000 0.419 420 Y N 1.353 121.638 120.300 -0.026 0.000 2.263 420 Y HA -0.155 4.403 4.550 0.013 0.000 0.292 420 Y C 2.749 178.616 175.900 -0.056 0.000 1.130 420 Y CA 0.959 59.032 58.100 -0.045 0.000 1.179 420 Y CB -0.640 37.782 38.460 -0.064 0.000 0.998 420 Y HN 0.253 nan 8.280 nan 0.000 0.532 421 Q N 0.003 119.834 119.800 0.052 0.000 2.061 421 Q HA -0.192 4.156 4.340 0.013 0.000 0.204 421 Q C 2.246 178.243 176.000 -0.004 0.000 0.984 421 Q CA 1.981 57.782 55.803 -0.005 0.000 0.846 421 Q CB -0.380 28.332 28.738 -0.043 0.000 0.902 421 Q HN 0.518 nan 8.270 nan 0.000 0.421 422 I N 0.745 121.302 120.570 -0.022 0.000 2.226 422 I HA -0.303 3.875 4.170 0.013 0.000 0.245 422 I C 2.194 178.304 176.117 -0.012 0.000 1.100 422 I CA 1.326 62.614 61.300 -0.019 0.000 1.374 422 I CB -0.178 37.795 38.000 -0.044 0.000 1.057 422 I HN 0.125 nan 8.210 nan 0.000 0.413 423 K N 0.731 121.110 120.400 -0.035 0.000 2.057 423 K HA -0.135 4.193 4.320 0.013 0.000 0.207 423 K C 2.278 178.893 176.600 0.024 0.000 1.049 423 K CA 1.445 57.722 56.287 -0.016 0.000 0.931 423 K CB -0.285 32.192 32.500 -0.038 0.000 0.714 423 K HN 0.317 nan 8.250 nan 0.000 0.440 424 A N 0.923 123.763 122.820 0.034 0.000 1.883 424 A HA -0.150 4.178 4.320 0.013 0.000 0.217 424 A C 2.373 179.989 177.584 0.054 0.000 1.186 424 A CA 1.632 53.692 52.037 0.039 0.000 0.624 424 A CB -0.746 18.265 19.000 0.018 0.000 0.822 424 A HN 0.078 nan 8.150 nan 0.000 0.444 425 V N -0.430 119.517 119.914 0.055 0.000 2.307 425 V HA -0.199 3.929 4.120 0.013 0.000 0.245 425 V C 2.836 178.980 176.094 0.083 0.000 1.045 425 V CA 2.280 64.628 62.300 0.081 0.000 1.024 425 V CB -0.771 31.104 31.823 0.087 0.000 0.651 425 V HN 0.693 nan 8.190 nan 0.000 0.449 426 S N 0.157 115.894 115.700 0.062 0.000 2.370 426 S HA -0.220 4.258 4.470 0.013 0.000 0.226 426 S C 2.081 176.716 174.600 0.059 0.000 1.033 426 S CA 1.861 60.096 58.200 0.059 0.000 1.011 426 S CB -0.344 62.876 63.200 0.033 0.000 0.852 426 S HN 0.611 nan 8.310 nan 0.000 0.457 427 A N 0.708 123.559 122.820 0.053 0.000 1.968 427 A HA 0.132 4.460 4.320 0.013 0.000 0.217 427 A C 2.101 179.722 177.584 0.063 0.000 1.169 427 A CA 1.208 53.276 52.037 0.051 0.000 0.638 427 A CB -0.679 18.349 19.000 0.048 0.000 0.812 427 A HN 0.523 nan 8.150 nan 0.000 0.446 428 L N -0.333 120.939 121.223 0.082 0.000 2.027 428 L HA -0.091 4.257 4.340 0.013 0.000 0.206 428 L C 2.513 179.440 176.870 0.096 0.000 1.074 428 L CA 1.506 56.408 54.840 0.104 0.000 0.745 428 L CB -0.567 41.588 42.059 0.159 0.000 0.898 428 L HN 0.179 nan 8.230 nan 0.000 0.433 429 V N -0.428 119.547 119.914 0.101 0.000 2.380 429 V HA -0.349 3.779 4.120 0.013 0.000 0.251 429 V C 2.232 178.364 176.094 0.063 0.000 1.063 429 V CA 1.915 64.269 62.300 0.090 0.000 1.055 429 V CB -0.613 31.278 31.823 0.113 0.000 0.657 429 V HN 0.451 nan 8.190 nan 0.000 0.455 430 K N -0.168 120.266 120.400 0.057 0.000 2.487 430 K HA 0.234 4.562 4.320 0.013 0.000 0.192 430 K C 1.264 177.881 176.600 0.027 0.000 1.027 430 K CA 0.594 56.906 56.287 0.041 0.000 1.054 430 K CB -0.007 32.516 32.500 0.038 0.000 0.824 430 K HN 0.557 nan 8.250 nan 0.000 0.510 431 G N 2.437 111.253 108.800 0.026 0.000 2.273 431 G HA2 -0.311 3.657 3.960 0.013 0.000 0.280 431 G HA3 -0.311 3.657 3.960 0.013 0.000 0.280 431 G C -0.421 174.487 174.900 0.013 0.000 1.047 431 G CA 0.206 45.312 45.100 0.011 0.000 0.869 431 G HN 0.306 nan 8.290 nan 0.000 0.502 432 K N 0.562 120.977 120.400 0.025 0.000 2.291 432 K HA 0.370 4.698 4.320 0.013 0.000 0.242 432 K C 1.497 178.117 176.600 0.033 0.000 1.098 432 K CA 0.083 56.386 56.287 0.025 0.000 1.036 432 K CB 0.490 33.007 32.500 0.028 0.000 1.655 432 K HN 0.201 nan 8.250 nan 0.000 0.432 433 T N 0.405 114.972 114.554 0.022 0.000 2.777 433 T HA -0.127 4.231 4.350 0.013 0.000 0.266 433 T C 1.127 175.851 174.700 0.039 0.000 1.040 433 T CA 1.161 63.276 62.100 0.025 0.000 1.141 433 T CB -0.025 68.841 68.868 -0.003 0.000 0.868 433 T HN 0.394 nan 8.240 nan 0.000 0.444 434 D N 1.037 121.453 120.400 0.028 0.000 2.149 434 D HA -0.097 4.551 4.640 0.013 0.000 0.198 434 D C 2.084 178.445 176.300 0.100 0.000 0.990 434 D CA 0.962 54.996 54.000 0.057 0.000 0.839 434 D CB -0.265 40.555 40.800 0.034 0.000 0.948 434 D HN 0.530 nan 8.370 nan 0.000 0.460 435 E N 0.062 120.302 120.200 0.067 0.000 2.152 435 E HA -0.117 4.241 4.350 0.013 0.000 0.192 435 E C 1.924 178.564 176.600 0.066 0.000 0.983 435 E CA 0.671 57.108 56.400 0.061 0.000 0.818 435 E CB 0.093 29.820 29.700 0.045 0.000 0.758 435 E HN -0.007 nan 8.360 nan 0.000 0.467 436 S N -0.690 115.053 115.700 0.072 0.000 2.368 436 S HA -0.171 4.307 4.470 0.013 0.000 0.224 436 S C 1.751 176.389 174.600 0.063 0.000 1.029 436 S CA 0.969 59.209 58.200 0.066 0.000 0.988 436 S CB -0.439 62.805 63.200 0.074 0.000 0.838 436 S HN 0.480 nan 8.310 nan 0.000 0.462 437 Y N 2.148 122.405 120.300 -0.072 0.000 2.114 437 Y HA -0.209 4.349 4.550 0.013 0.000 0.282 437 Y C 2.379 178.215 175.900 -0.106 0.000 1.165 437 Y CA 2.257 60.280 58.100 -0.129 0.000 1.148 437 Y CB -0.766 37.617 38.460 -0.129 0.000 0.972 437 Y HN 0.378 nan 8.280 nan 0.000 0.504 438 Q N -0.610 119.173 119.800 -0.029 0.000 2.050 438 Q HA -0.153 4.195 4.340 0.013 0.000 0.202 438 Q C 2.552 178.476 176.000 -0.128 0.000 0.980 438 Q CA 1.618 57.355 55.803 -0.110 0.000 0.840 438 Q CB -0.452 28.287 28.738 0.001 0.000 0.898 438 Q HN 0.569 nan 8.270 nan 0.000 0.424 439 A N 0.682 123.486 122.820 -0.027 0.000 1.883 439 A HA -0.207 4.121 4.320 0.013 0.000 0.217 439 A C 2.058 179.615 177.584 -0.045 0.000 1.186 439 A CA 1.440 53.510 52.037 0.056 0.000 0.624 439 A CB -0.609 18.462 19.000 0.119 0.000 0.822 439 A HN 0.377 nan 8.150 nan 0.000 0.444 440 I N 0.527 121.025 120.570 -0.120 0.000 2.315 440 I HA -0.174 4.004 4.170 0.013 0.000 0.248 440 I C 1.825 177.765 176.117 -0.295 0.000 1.117 440 I CA 1.253 62.444 61.300 -0.181 0.000 1.404 440 I CB -0.511 37.379 38.000 -0.184 0.000 1.071 440 I HN 0.269 nan 8.210 nan 0.000 0.419 441 N N -0.116 118.351 118.700 -0.390 0.000 2.166 441 N HA -0.151 4.597 4.740 0.013 0.000 0.186 441 N C 1.723 177.028 175.510 -0.340 0.000 1.019 441 N CA 1.965 54.771 53.050 -0.407 0.000 0.856 441 N CB -0.407 37.772 38.487 -0.513 0.000 0.993 441 N HN 0.393 nan 8.380 nan 0.000 0.426 442 T N 0.200 114.535 114.554 -0.366 0.000 2.746 442 T HA -0.084 4.274 4.350 0.013 0.000 0.267 442 T C 1.948 176.369 174.700 -0.466 0.000 1.039 442 T CA 1.362 63.170 62.100 -0.486 0.000 1.142 442 T CB -0.650 67.737 68.868 -0.803 0.000 0.866 442 T HN 0.371 nan 8.240 nan 0.000 0.444 443 G N 1.365 109.957 108.800 -0.347 0.000 2.440 443 G HA2 -0.169 3.799 3.960 0.013 0.000 0.218 443 G HA3 -0.169 3.799 3.960 0.013 0.000 0.218 443 G C 1.527 176.301 174.900 -0.209 0.000 1.154 443 G CA 0.588 45.581 45.100 -0.178 0.000 0.767 443 G HN 0.494 nan 8.290 nan 0.000 0.552 444 I N 0.999 121.405 120.570 -0.274 0.000 2.286 444 I HA -0.125 4.053 4.170 0.013 0.000 0.248 444 I C 2.183 178.173 176.117 -0.212 0.000 1.115 444 I CA 1.046 62.171 61.300 -0.292 0.000 1.392 444 I CB -0.173 37.574 38.000 -0.420 0.000 1.065 444 I HN 0.051 nan 8.210 nan 0.000 0.418 445 D N 0.829 121.101 120.400 -0.213 0.000 2.149 445 D HA -0.164 4.484 4.640 0.013 0.000 0.198 445 D C 2.216 178.416 176.300 -0.167 0.000 0.990 445 D CA 1.397 55.292 54.000 -0.174 0.000 0.839 445 D CB -0.167 40.526 40.800 -0.178 0.000 0.948 445 D HN 0.351 nan 8.370 nan 0.000 0.460 446 L N -0.551 120.571 121.223 -0.168 0.000 2.307 446 L HA 0.134 4.482 4.340 0.013 0.000 0.211 446 L C 0.906 177.680 176.870 -0.159 0.000 1.099 446 L CA 0.356 55.123 54.840 -0.121 0.000 0.816 446 L CB 0.295 42.320 42.059 -0.056 0.000 0.952 446 L HN -0.086 nan 8.230 nan 0.000 0.455 447 E N 0.730 120.830 120.200 -0.166 0.000 2.349 447 E HA 0.142 4.500 4.350 0.013 0.000 0.290 447 E C -1.087 175.434 176.600 -0.131 0.000 0.901 447 E CA -0.274 56.032 56.400 -0.156 0.000 0.800 447 E CB 1.467 31.122 29.700 -0.075 0.000 1.303 447 E HN -0.013 nan 8.360 nan 0.000 0.397 448 M N 4.827 124.365 119.600 -0.103 0.000 2.497 448 M HA 0.250 4.738 4.480 0.013 0.000 0.336 448 M C -1.266 175.078 176.300 0.073 0.000 1.378 448 M CA 0.035 55.353 55.300 0.030 0.000 1.375 448 M CB -0.075 32.559 32.600 0.057 0.000 1.337 448 M HN 0.442 nan 8.290 nan 0.000 0.461 449 S N 3.653 119.392 115.700 0.065 0.000 2.568 449 S HA 0.424 4.902 4.470 0.013 0.000 0.293 449 S C 0.761 175.393 174.600 0.054 0.000 1.089 449 S CA -1.038 57.178 58.200 0.026 0.000 0.945 449 S CB 0.712 63.827 63.200 -0.142 0.000 1.077 449 S HN 0.893 nan 8.310 nan 0.000 0.485 450 W N 1.694 123.030 121.300 0.060 0.000 2.321 450 W HA -0.178 4.490 4.660 0.014 0.000 0.306 450 W C 1.108 177.652 176.519 0.041 0.000 1.217 450 W CA 1.121 58.499 57.345 0.056 0.000 1.257 450 W CB -1.137 28.308 29.460 -0.024 0.000 1.145 450 W HN 0.618 nan 8.180 nan 0.000 0.509 451 L N 2.678 123.064 121.223 -1.396 0.000 2.072 451 L HA -0.094 4.254 4.340 0.013 0.000 0.205 451 L C 2.151 178.664 176.870 -0.594 0.000 1.079 451 L CA 2.085 56.054 54.840 -1.452 0.000 0.752 451 L CB -1.363 39.537 42.059 -1.932 0.000 0.906 451 L HN -0.177 nan 8.230 nan 0.000 0.436 452 N N -1.132 117.303 118.700 -0.443 0.000 2.223 452 N HA -0.215 4.533 4.740 0.013 0.000 0.185 452 N C 1.704 177.028 175.510 -0.309 0.000 1.016 452 N CA 1.504 54.350 53.050 -0.339 0.000 0.863 452 N CB -0.372 37.907 38.487 -0.347 0.000 0.983 452 N HN 0.461 nan 8.380 nan 0.000 0.429 453 Y N -0.035 120.209 120.300 -0.094 0.000 2.395 453 Y HA 0.035 4.594 4.550 0.016 0.000 0.293 453 Y C 2.232 178.177 175.900 0.074 0.000 1.123 453 Y CA 0.275 58.378 58.100 0.004 0.000 1.227 453 Y CB -0.086 38.403 38.460 0.049 0.000 1.012 453 Y HN -0.163 nan 8.280 nan 0.000 0.552 454 V N -0.052 120.005 119.914 0.238 0.000 2.307 454 V HA -0.295 3.833 4.120 0.013 0.000 0.245 454 V C 2.222 178.454 176.094 0.229 0.000 1.045 454 V CA 1.663 64.180 62.300 0.361 0.000 1.024 454 V CB -0.680 31.340 31.823 0.329 0.000 0.651 454 V HN 0.367 nan 8.190 nan 0.000 0.449 455 L N -0.748 120.502 121.223 0.045 0.000 2.042 455 L HA -0.205 4.143 4.340 0.013 0.000 0.210 455 L C 2.484 179.358 176.870 0.006 0.000 1.076 455 L CA 1.357 56.207 54.840 0.018 0.000 0.749 455 L CB -0.641 41.381 42.059 -0.062 0.000 0.893 455 L HN 0.352 nan 8.230 nan 0.000 0.432 456 L N 0.394 121.581 121.223 -0.060 0.000 2.012 456 L HA -0.100 4.248 4.340 0.013 0.000 0.210 456 L C 2.391 179.266 176.870 0.008 0.000 1.073 456 L CA 2.195 56.981 54.840 -0.091 0.000 0.748 456 L CB -1.179 40.799 42.059 -0.135 0.000 0.891 456 L HN 0.147 nan 8.230 nan 0.000 0.431 457 G N -0.497 108.295 108.800 -0.014 0.000 2.469 457 G HA2 -0.288 3.680 3.960 0.013 0.000 0.219 457 G HA3 -0.288 3.680 3.960 0.013 0.000 0.219 457 G C 1.644 176.557 174.900 0.022 0.000 1.150 457 G CA 0.870 45.779 45.100 -0.317 0.000 0.763 457 G HN 0.320 nan 8.290 nan 0.000 0.561 458 K N 0.212 120.722 120.400 0.184 0.000 2.057 458 K HA -0.018 4.310 4.320 0.013 0.000 0.207 458 K C 2.658 179.466 176.600 0.347 0.000 1.049 458 K CA 0.920 57.362 56.287 0.260 0.000 0.931 458 K CB -0.835 31.692 32.500 0.044 0.000 0.714 458 K HN 0.315 nan 8.250 nan 0.000 0.440 459 V N 0.531 120.554 119.914 0.181 0.000 2.358 459 V HA -0.228 3.900 4.120 0.013 0.000 0.246 459 V C 2.104 178.255 176.094 0.096 0.000 1.047 459 V CA 1.446 63.817 62.300 0.117 0.000 1.035 459 V CB -0.677 31.158 31.823 0.020 0.000 0.658 459 V HN 0.127 nan 8.190 nan 0.000 0.452 460 Y N 0.911 121.275 120.300 0.107 0.000 2.256 460 Y HA -0.197 4.361 4.550 0.014 0.000 0.288 460 Y C 2.577 178.520 175.900 0.072 0.000 1.155 460 Y CA 1.472 59.603 58.100 0.051 0.000 1.203 460 Y CB -0.388 38.077 38.460 0.008 0.000 0.980 460 Y HN 0.373 nan 8.280 nan 0.000 0.530 461 E N -1.154 119.233 120.200 0.311 0.000 2.107 461 E HA -0.175 4.183 4.350 0.013 0.000 0.191 461 E C 2.034 178.729 176.600 0.158 0.000 0.982 461 E CA 0.942 57.505 56.400 0.273 0.000 0.809 461 E CB -0.104 29.860 29.700 0.440 0.000 0.756 461 E HN 0.342 nan 8.360 nan 0.000 0.459 462 M N 0.493 120.186 119.600 0.155 0.000 2.374 462 M HA -0.097 4.391 4.480 0.013 0.000 0.264 462 M C 1.488 177.801 176.300 0.021 0.000 1.067 462 M CA 1.296 56.613 55.300 0.030 0.000 1.103 462 M CB -0.403 32.223 32.600 0.043 0.000 1.402 462 M HN -0.065 nan 8.290 nan 0.000 0.444 463 K N -0.215 120.216 120.400 0.052 0.000 2.487 463 K HA 0.186 4.514 4.320 0.013 0.000 0.192 463 K C 0.892 177.509 176.600 0.028 0.000 1.027 463 K CA 0.399 56.697 56.287 0.018 0.000 1.054 463 K CB -0.062 32.436 32.500 -0.004 0.000 0.824 463 K HN 0.500 nan 8.250 nan 0.000 0.510 464 G N 1.995 110.820 108.800 0.041 0.000 2.198 464 G HA2 -0.280 3.688 3.960 0.013 0.000 0.260 464 G HA3 -0.280 3.688 3.960 0.013 0.000 0.260 464 G C 0.033 174.958 174.900 0.041 0.000 1.025 464 G CA 0.154 45.272 45.100 0.031 0.000 0.769 464 G HN 0.266 nan 8.290 nan 0.000 0.507 465 M N 0.284 119.929 119.600 0.075 0.000 2.386 465 M HA 0.299 4.787 4.480 0.013 0.000 0.245 465 M C 0.926 177.234 176.300 0.014 0.000 0.982 465 M CA -0.690 54.630 55.300 0.035 0.000 0.860 465 M CB 0.784 33.408 32.600 0.040 0.000 1.371 465 M HN 0.011 nan 8.290 nan 0.000 0.425 466 N N 1.598 120.317 118.700 0.031 0.000 2.244 466 N HA -0.116 4.632 4.740 0.013 0.000 0.183 466 N C 1.774 177.289 175.510 0.009 0.000 1.016 466 N CA 1.078 54.163 53.050 0.058 0.000 0.866 466 N CB 0.035 38.574 38.487 0.087 0.000 0.980 466 N HN 0.485 nan 8.380 nan 0.000 0.430 467 R N 1.069 121.545 120.500 -0.039 0.000 2.090 467 R HA 0.060 4.408 4.340 0.013 0.000 0.228 467 R C 1.561 177.769 176.300 -0.154 0.000 1.110 467 R CA 0.945 57.009 56.100 -0.061 0.000 0.973 467 R CB -1.063 29.204 30.300 -0.056 0.000 0.869 467 R HN 0.167 nan 8.270 nan 0.000 0.440 468 E N 1.540 121.560 120.200 -0.300 0.000 2.150 468 E HA 0.012 4.370 4.350 0.013 0.000 0.193 468 E C 2.008 178.301 176.600 -0.513 0.000 0.985 468 E CA 1.659 57.686 56.400 -0.622 0.000 0.814 468 E CB -0.290 28.627 29.700 -1.306 0.000 0.752 468 E HN 0.476 nan 8.360 nan 0.000 0.466 469 A N 0.983 123.641 122.820 -0.271 0.000 1.855 469 A HA -0.068 4.260 4.320 0.013 0.000 0.215 469 A C 2.381 179.765 177.584 -0.333 0.000 1.191 469 A CA 1.788 53.698 52.037 -0.212 0.000 0.613 469 A CB -0.931 18.048 19.000 -0.034 0.000 0.829 469 A HN 0.295 nan 8.150 nan 0.000 0.442 470 A N 0.145 122.937 122.820 -0.047 0.000 1.933 470 A HA -0.230 4.098 4.320 0.013 0.000 0.218 470 A C 1.933 179.551 177.584 0.058 0.000 1.175 470 A CA 2.168 54.282 52.037 0.128 0.000 0.628 470 A CB -0.836 18.248 19.000 0.140 0.000 0.814 470 A HN 0.679 nan 8.150 nan 0.000 0.444 471 N N 0.126 118.800 118.700 -0.043 0.000 2.120 471 N HA -0.079 4.669 4.740 0.013 0.000 0.188 471 N C 1.754 177.259 175.510 -0.009 0.000 1.024 471 N CA 1.911 54.931 53.050 -0.049 0.000 0.852 471 N CB -0.347 38.083 38.487 -0.095 0.000 1.003 471 N HN 0.342 nan 8.380 nan 0.000 0.424 472 A N -0.483 122.331 122.820 -0.010 0.000 1.908 472 A HA -0.140 4.188 4.320 0.013 0.000 0.218 472 A C 1.851 179.521 177.584 0.144 0.000 1.181 472 A CA 1.332 53.436 52.037 0.112 0.000 0.627 472 A CB -1.171 17.915 19.000 0.143 0.000 0.818 472 A HN 0.481 nan 8.150 nan 0.000 0.445 473 Y N -0.845 119.570 120.300 0.192 0.000 2.224 473 Y HA -0.110 4.447 4.550 0.012 0.000 0.289 473 Y C 2.198 178.207 175.900 0.182 0.000 1.146 473 Y CA 0.953 59.170 58.100 0.195 0.000 1.182 473 Y CB -0.860 37.698 38.460 0.164 0.000 0.983 473 Y HN 0.333 nan 8.280 nan 0.000 0.524 474 L N -0.508 120.877 121.223 0.270 0.000 2.093 474 L HA -0.126 4.222 4.340 0.013 0.000 0.208 474 L C 2.094 179.044 176.870 0.134 0.000 1.085 474 L CA 1.988 56.941 54.840 0.190 0.000 0.755 474 L CB -1.061 41.050 42.059 0.087 0.000 0.904 474 L HN 0.139 nan 8.230 nan 0.000 0.435 475 T N 0.100 114.673 114.554 0.031 0.000 2.684 475 T HA -0.209 4.149 4.350 0.013 0.000 0.267 475 T C 1.952 176.640 174.700 -0.020 0.000 1.036 475 T CA 1.509 63.531 62.100 -0.130 0.000 1.148 475 T CB -0.681 67.899 68.868 -0.479 0.000 0.863 475 T HN 0.530 nan 8.240 nan 0.000 0.436 476 A N 0.796 123.713 122.820 0.160 0.000 1.948 476 A HA -0.101 4.227 4.320 0.013 0.000 0.220 476 A C 2.029 179.774 177.584 0.269 0.000 1.177 476 A CA 1.551 53.768 52.037 0.301 0.000 0.636 476 A CB -0.987 18.285 19.000 0.453 0.000 0.815 476 A HN 0.497 nan 8.150 nan 0.000 0.449 477 F N 0.773 120.790 119.950 0.111 0.000 2.259 477 F HA -0.055 4.477 4.527 0.009 0.000 0.298 477 F C 2.168 177.956 175.800 -0.020 0.000 1.088 477 F CA 1.428 59.451 58.000 0.038 0.000 1.358 477 F CB -0.147 38.876 39.000 0.038 0.000 1.040 477 F HN 0.243 nan 8.300 nan 0.000 0.505 478 N N 0.443 119.218 118.700 0.125 0.000 2.188 478 N HA -0.140 4.608 4.740 0.013 0.000 0.184 478 N C 1.991 177.560 175.510 0.097 0.000 1.018 478 N CA 1.313 54.428 53.050 0.108 0.000 0.858 478 N CB -0.186 38.371 38.487 0.117 0.000 0.989 478 N HN 0.340 nan 8.380 nan 0.000 0.426 479 L N -0.138 121.096 121.223 0.019 0.000 2.056 479 L HA -0.035 4.313 4.340 0.013 0.000 0.207 479 L C 1.274 178.130 176.870 -0.024 0.000 1.078 479 L CA 0.890 55.734 54.840 0.007 0.000 0.749 479 L CB 0.061 42.172 42.059 0.086 0.000 0.901 479 L HN -0.005 nan 8.230 nan 0.000 0.433 480 R N 0.070 120.503 120.500 -0.112 0.000 2.718 480 R HA 0.245 4.593 4.340 0.013 0.000 0.266 480 R C -2.659 173.313 176.300 -0.547 0.000 1.776 480 R CA -1.617 54.313 56.100 -0.283 0.000 1.567 480 R CB 1.119 31.198 30.300 -0.368 0.000 1.336 480 R HN -0.126 nan 8.270 nan 0.000 0.619 481 P HA 0.361 nan 4.420 nan 0.000 0.274 481 P C -0.027 176.681 177.300 -0.987 0.000 1.231 481 P CA 0.418 62.539 63.100 -1.632 0.000 0.790 481 P CB 1.548 32.025 31.700 -2.038 0.000 0.951 482 G N 0.083 108.490 108.800 -0.654 0.000 2.334 482 G HA2 0.187 4.155 3.960 0.013 0.000 0.315 482 G HA3 0.187 4.155 3.960 0.013 0.000 0.315 482 G C 0.526 175.500 174.900 0.124 0.000 1.284 482 G CA -0.075 45.036 45.100 0.018 0.000 0.985 482 G HN 0.406 nan 8.290 nan 0.000 0.504 483 A N -0.469 122.419 122.820 0.114 0.000 1.930 483 A HA 0.039 4.367 4.320 0.013 0.000 0.217 483 A C 2.171 179.822 177.584 0.112 0.000 1.175 483 A CA 2.412 54.529 52.037 0.134 0.000 0.627 483 A CB -0.579 18.483 19.000 0.103 0.000 0.815 483 A HN 0.652 nan 8.150 nan 0.000 0.443 484 N N 0.072 118.752 118.700 -0.034 0.000 2.043 484 N HA -0.114 4.634 4.740 0.013 0.000 0.193 484 N C 1.751 177.336 175.510 0.124 0.000 1.037 484 N CA 2.125 55.147 53.050 -0.047 0.000 0.851 484 N CB -1.053 37.237 38.487 -0.328 0.000 1.027 484 N HN 0.447 nan 8.380 nan 0.000 0.422 485 T N 1.896 116.407 114.554 -0.072 0.000 2.737 485 T HA -0.060 4.298 4.350 0.013 0.000 0.265 485 T C 1.996 176.890 174.700 0.323 0.000 1.038 485 T CA 0.480 62.625 62.100 0.074 0.000 1.144 485 T CB -0.435 68.394 68.868 -0.064 0.000 0.866 485 T HN 0.051 nan 8.240 nan 0.000 0.434 486 L N 0.465 121.875 121.223 0.313 0.000 2.013 486 L HA -0.149 4.199 4.340 0.013 0.000 0.212 486 L C 2.115 179.091 176.870 0.178 0.000 1.073 486 L CA 1.832 56.829 54.840 0.262 0.000 0.753 486 L CB -0.889 41.334 42.059 0.272 0.000 0.890 486 L HN 0.340 nan 8.230 nan 0.000 0.432 487 Y N -1.674 118.694 120.300 0.113 0.000 2.165 487 Y HA -0.324 4.234 4.550 0.013 0.000 0.286 487 Y C 2.048 177.963 175.900 0.024 0.000 1.155 487 Y CA 2.122 60.246 58.100 0.039 0.000 1.164 487 Y CB -0.428 38.032 38.460 0.001 0.000 0.978 487 Y HN 0.264 nan 8.280 nan 0.000 0.513 488 W N 0.022 121.438 121.300 0.193 0.000 2.418 488 W HA -0.111 4.556 4.660 0.012 0.000 0.292 488 W C 2.240 178.750 176.519 -0.016 0.000 1.213 488 W CA 1.490 58.941 57.345 0.177 0.000 1.283 488 W CB -0.378 29.333 29.460 0.418 0.000 1.119 488 W HN 0.023 nan 8.180 nan 0.000 0.542 489 I N 0.084 120.743 120.570 0.149 0.000 2.179 489 I HA -0.296 3.882 4.170 0.013 0.000 0.242 489 I C 1.953 177.878 176.117 -0.319 0.000 1.088 489 I CA 1.605 62.770 61.300 -0.226 0.000 1.357 489 I CB -0.533 37.292 38.000 -0.292 0.000 1.051 489 I HN 0.006 nan 8.210 nan 0.000 0.409 490 E N 0.327 120.380 120.200 -0.244 0.000 2.216 490 E HA -0.089 4.269 4.350 0.013 0.000 0.192 490 E C 1.239 177.656 176.600 -0.306 0.000 0.988 490 E CA 0.732 56.976 56.400 -0.261 0.000 0.834 490 E CB 0.125 29.678 29.700 -0.245 0.000 0.772 490 E HN 0.525 nan 8.360 nan 0.000 0.479 491 N N -0.484 117.973 118.700 -0.405 0.000 2.211 491 N HA 0.036 4.784 4.740 0.013 0.000 0.216 491 N C 0.451 175.765 175.510 -0.327 0.000 1.240 491 N CA 0.159 52.954 53.050 -0.426 0.000 0.895 491 N CB 1.060 39.099 38.487 -0.747 0.000 1.102 491 N HN -0.047 nan 8.380 nan 0.000 0.498 492 G N 1.734 110.376 108.800 -0.263 0.000 2.378 492 G HA2 0.416 4.384 3.960 0.013 0.000 0.255 492 G HA3 0.416 4.384 3.960 0.013 0.000 0.255 492 G C 1.107 175.898 174.900 -0.181 0.000 1.270 492 G CA -0.056 44.939 45.100 -0.176 0.000 0.876 492 G HN 0.030 nan 8.290 nan 0.000 0.521 493 I N 0.364 120.869 120.570 -0.108 0.000 4.538 493 I HA -0.243 3.935 4.170 0.013 0.000 0.053 493 I C 0.540 176.676 176.117 0.031 0.000 0.613 493 I CA 2.122 63.399 61.300 -0.038 0.000 0.944 493 I CB -2.512 35.467 38.000 -0.035 0.000 0.852 493 I HN 0.819 nan 8.210 nan 0.000 0.162 494 F N 0.227 120.172 119.950 -0.010 0.000 2.711 494 F HA 0.743 5.278 4.527 0.014 0.000 0.313 494 F C 0.162 175.936 175.800 -0.044 0.000 1.141 494 F CA -1.169 56.809 58.000 -0.037 0.000 0.941 494 F CB 0.907 39.901 39.000 -0.009 0.000 1.349 494 F HN 0.112 nan 8.300 nan 0.000 0.464 495 Q N 0.581 120.494 119.800 0.188 0.000 2.340 495 Q HA 0.606 4.954 4.340 0.013 0.000 0.249 495 Q C -1.251 174.844 176.000 0.159 0.000 0.957 495 Q CA -0.042 55.800 55.803 0.065 0.000 0.882 495 Q CB 1.206 29.960 28.738 0.028 0.000 1.235 495 Q HN 0.830 nan 8.270 nan 0.000 0.439 496 T N 2.273 116.849 114.554 0.036 0.000 2.991 496 T HA 0.179 4.537 4.350 0.013 0.000 0.303 496 T C -1.097 173.618 174.700 0.025 0.000 1.015 496 T CA -0.579 61.561 62.100 0.068 0.000 1.007 496 T CB 1.567 70.421 68.868 -0.023 0.000 1.034 496 T HN 0.528 nan 8.240 nan 0.000 0.446 497 S N 2.739 118.498 115.700 0.098 0.000 2.448 497 S HA 0.227 4.705 4.470 0.013 0.000 0.279 497 S C 1.464 176.108 174.600 0.072 0.000 1.195 497 S CA -0.622 57.644 58.200 0.109 0.000 1.051 497 S CB 0.247 63.609 63.200 0.270 0.000 0.948 497 S HN 0.503 nan 8.310 nan 0.000 0.493 498 V N 8.180 128.094 119.914 -0.000 0.000 2.307 498 V HA -0.036 4.092 4.120 0.013 0.000 0.245 498 V C -0.814 175.272 176.094 -0.013 0.000 1.045 498 V CA 1.531 63.821 62.300 -0.016 0.000 1.024 498 V CB -1.255 30.531 31.823 -0.061 0.000 0.651 498 V HN 0.679 nan 8.190 nan 0.000 0.449 499 P HA -0.168 nan 4.420 nan 0.000 0.216 499 P C 1.173 178.377 177.300 -0.161 0.000 1.153 499 P CA 1.804 64.805 63.100 -0.165 0.000 0.858 499 P CB -0.094 31.429 31.700 -0.294 0.000 0.789 500 Y N -1.798 118.517 120.300 0.025 0.000 2.347 500 Y HA -0.023 4.536 4.550 0.015 0.000 0.294 500 Y C 2.284 178.219 175.900 0.058 0.000 1.117 500 Y CA 0.741 58.863 58.100 0.037 0.000 1.184 500 Y CB -0.872 37.609 38.460 0.035 0.000 1.047 500 Y HN -0.264 nan 8.280 nan 0.000 0.546 501 V N -1.552 118.499 119.914 0.229 0.000 2.949 501 V HA 0.001 4.129 4.120 0.013 0.000 0.245 501 V C 0.524 176.736 176.094 0.196 0.000 1.086 501 V CA 0.659 63.085 62.300 0.210 0.000 1.097 501 V CB 0.237 32.203 31.823 0.240 0.000 0.762 501 V HN 0.031 nan 8.190 nan 0.000 0.470 502 V N 1.806 121.815 119.914 0.158 0.000 2.592 502 V HA 0.241 4.369 4.120 0.013 0.000 0.278 502 V C -1.346 174.805 176.094 0.095 0.000 1.087 502 V CA -0.852 61.542 62.300 0.157 0.000 1.282 502 V CB 0.392 32.314 31.823 0.164 0.000 1.543 502 V HN 0.337 nan 8.190 nan 0.000 0.606 503 P HA -0.243 nan 4.420 nan 0.000 0.218 503 P C 1.456 178.783 177.300 0.046 0.000 1.148 503 P CA 1.494 64.621 63.100 0.046 0.000 0.822 503 P CB 0.322 32.058 31.700 0.060 0.000 0.784 504 Y N 0.939 121.251 120.300 0.020 0.000 2.224 504 Y HA -0.147 4.408 4.550 0.009 0.000 0.289 504 Y C 2.287 178.203 175.900 0.026 0.000 1.146 504 Y CA 1.200 59.313 58.100 0.022 0.000 1.182 504 Y CB -0.898 37.567 38.460 0.007 0.000 0.983 504 Y HN -0.202 nan 8.280 nan 0.000 0.524 505 L N 0.391 121.584 121.223 -0.050 0.000 2.179 505 L HA -0.023 4.325 4.340 0.013 0.000 0.208 505 L C 1.902 178.672 176.870 -0.166 0.000 1.096 505 L CA 2.112 56.853 54.840 -0.166 0.000 0.779 505 L CB -0.950 41.038 42.059 -0.118 0.000 0.922 505 L HN 0.283 nan 8.230 nan 0.000 0.443 506 D N -0.190 120.141 120.400 -0.116 0.000 2.104 506 D HA -0.295 4.353 4.640 0.013 0.000 0.194 506 D C 2.245 178.470 176.300 -0.125 0.000 0.994 506 D CA 1.835 55.771 54.000 -0.107 0.000 0.830 506 D CB -0.050 40.697 40.800 -0.088 0.000 0.959 506 D HN 0.368 nan 8.370 nan 0.000 0.452 507 K N -1.162 119.152 120.400 -0.143 0.000 2.097 507 K HA -0.159 4.169 4.320 0.013 0.000 0.205 507 K C 2.198 178.688 176.600 -0.183 0.000 1.050 507 K CA 0.886 57.084 56.287 -0.149 0.000 0.938 507 K CB -0.480 31.942 32.500 -0.129 0.000 0.718 507 K HN 0.187 nan 8.250 nan 0.000 0.442 508 F N 1.855 121.553 119.950 -0.420 0.000 2.102 508 F HA -0.144 4.387 4.527 0.007 0.000 0.298 508 F C 1.624 177.307 175.800 -0.195 0.000 1.105 508 F CA 1.493 59.270 58.000 -0.371 0.000 1.239 508 F CB -0.207 38.474 39.000 -0.532 0.000 0.991 508 F HN -0.041 nan 8.300 nan 0.000 0.474 509 L N -0.099 121.009 121.223 -0.191 0.000 2.201 509 L HA -0.103 4.245 4.340 0.013 0.000 0.212 509 L C 2.463 179.213 176.870 -0.200 0.000 1.105 509 L CA 0.924 55.650 54.840 -0.191 0.000 0.775 509 L CB -1.025 40.992 42.059 -0.070 0.000 0.913 509 L HN 0.238 nan 8.230 nan 0.000 0.440 510 A N -0.633 122.079 122.820 -0.180 0.000 2.238 510 A HA 0.079 4.407 4.320 0.013 0.000 0.208 510 A C 1.257 178.743 177.584 -0.163 0.000 1.177 510 A CA 0.609 52.559 52.037 -0.143 0.000 0.804 510 A CB -0.342 18.593 19.000 -0.109 0.000 0.823 510 A HN 0.446 nan 8.150 nan 0.000 0.482 511 S N 0.000 115.555 115.700 -0.241 0.000 2.498 511 S HA 0.000 4.478 4.470 0.013 0.000 0.327 511 S CA 0.000 58.075 58.200 -0.209 0.000 1.107 511 S CB 0.000 63.081 63.200 -0.198 0.000 0.593 511 S HN 0.000 nan 8.310 nan 0.000 0.517