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 3adu_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGXXXXKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETXXSLH PLLQEIY 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.596 176.600 -0.006 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 S N 0.553 116.247 115.700 -0.010 0.000 2.392 208 S HA -0.227 4.243 4.470 0.000 0.000 0.232 208 S C 2.045 176.641 174.600 -0.008 0.000 1.041 208 S CA 1.520 59.712 58.200 -0.013 0.000 1.026 208 S CB -0.422 62.768 63.200 -0.017 0.000 0.845 208 S HN 0.502 nan 8.310 nan 0.000 0.465 209 A N 1.357 124.174 122.820 -0.004 0.000 2.070 209 A HA -0.092 4.228 4.320 0.000 0.000 0.220 209 A C 2.046 179.633 177.584 0.005 0.000 1.159 209 A CA 1.548 53.585 52.037 0.000 0.000 0.656 209 A CB -0.660 18.341 19.000 0.001 0.000 0.800 209 A HN 0.598 nan 8.150 nan 0.000 0.453 210 D N -0.601 119.801 120.400 0.003 0.000 2.240 210 D HA -0.042 4.598 4.640 0.000 0.000 0.206 210 D C 1.724 178.030 176.300 0.011 0.000 0.963 210 D CA 0.512 54.515 54.000 0.006 0.000 0.863 210 D CB 0.058 40.859 40.800 0.002 0.000 0.973 210 D HN 0.242 nan 8.370 nan 0.000 0.501 211 L N 0.878 122.106 121.223 0.008 0.000 2.109 211 L HA -0.026 4.314 4.340 0.000 0.000 0.207 211 L C 2.296 179.179 176.870 0.022 0.000 1.086 211 L CA 0.934 55.782 54.840 0.012 0.000 0.760 211 L CB -0.901 41.155 42.059 -0.004 0.000 0.910 211 L HN 0.033 nan 8.230 nan 0.000 0.437 212 R N 0.165 120.675 120.500 0.015 0.000 2.189 212 R HA 0.046 4.386 4.340 0.000 0.000 0.218 212 R C 2.146 178.474 176.300 0.046 0.000 1.074 212 R CA 1.029 57.142 56.100 0.021 0.000 0.991 212 R CB -1.003 29.301 30.300 0.007 0.000 0.883 212 R HN 0.279 nan 8.270 nan 0.000 0.457 213 A N 1.094 123.941 122.820 0.045 0.000 1.929 213 A HA -0.075 4.246 4.320 0.000 0.000 0.216 213 A C 2.105 179.747 177.584 0.096 0.000 1.176 213 A CA 0.852 52.926 52.037 0.062 0.000 0.628 213 A CB -0.365 18.656 19.000 0.036 0.000 0.816 213 A HN 0.206 nan 8.150 nan 0.000 0.444 214 L N -0.320 120.949 121.223 0.077 0.000 2.109 214 L HA 0.056 4.396 4.340 0.000 0.000 0.207 214 L C 2.562 179.531 176.870 0.165 0.000 1.086 214 L CA 1.982 56.884 54.840 0.102 0.000 0.760 214 L CB -0.833 41.265 42.059 0.065 0.000 0.910 214 L HN 0.318 nan 8.230 nan 0.000 0.437 215 A N -0.333 122.564 122.820 0.128 0.000 1.855 215 A HA -0.230 4.090 4.320 0.000 0.000 0.215 215 A C 2.355 180.049 177.584 0.183 0.000 1.191 215 A CA 1.873 53.990 52.037 0.135 0.000 0.613 215 A CB -0.665 18.378 19.000 0.070 0.000 0.829 215 A HN 0.398 nan 8.150 nan 0.000 0.442 216 K N -0.292 120.205 120.400 0.163 0.000 2.063 216 K HA -0.220 4.100 4.320 0.000 0.000 0.208 216 K C 2.032 178.774 176.600 0.237 0.000 1.048 216 K CA 2.105 58.513 56.287 0.203 0.000 0.928 216 K CB -0.672 31.915 32.500 0.145 0.000 0.713 216 K HN 0.711 nan 8.250 nan 0.000 0.442 217 H N 0.336 119.483 119.070 0.129 0.000 2.290 217 H HA -0.110 4.446 4.556 0.001 0.000 0.298 217 H C 1.931 177.343 175.328 0.140 0.000 1.087 217 H CA 2.176 58.288 56.048 0.107 0.000 1.291 217 H CB -0.139 29.664 29.762 0.069 0.000 1.369 217 H HN 0.198 nan 8.280 nan 0.000 0.492 218 L N -0.239 121.114 121.223 0.217 0.000 2.046 218 L HA -0.227 4.113 4.340 0.000 0.000 0.208 218 L C 2.745 179.802 176.870 0.311 0.000 1.077 218 L CA 1.557 56.546 54.840 0.248 0.000 0.747 218 L CB -0.764 41.486 42.059 0.318 0.000 0.896 218 L HN 0.279 nan 8.230 nan 0.000 0.432 219 Y N 1.213 121.598 120.300 0.141 0.000 2.181 219 Y HA -0.289 4.261 4.550 0.000 0.000 0.288 219 Y C 2.227 178.223 175.900 0.159 0.000 1.146 219 Y CA 1.754 59.916 58.100 0.102 0.000 1.164 219 Y CB -0.308 38.173 38.460 0.035 0.000 0.982 219 Y HN 0.225 nan 8.280 nan 0.000 0.515 220 D N -0.755 119.607 120.400 -0.064 0.000 2.084 220 D HA -0.199 4.442 4.640 0.000 0.000 0.194 220 D C 2.503 178.733 176.300 -0.117 0.000 0.990 220 D CA 1.726 55.633 54.000 -0.155 0.000 0.826 220 D CB -0.775 39.991 40.800 -0.056 0.000 0.971 220 D HN 0.376 nan 8.370 nan 0.000 0.453 221 S N -0.599 115.045 115.700 -0.094 0.000 2.370 221 S HA -0.260 4.210 4.470 0.000 0.000 0.226 221 S C 2.113 176.809 174.600 0.160 0.000 1.033 221 S CA 1.111 59.292 58.200 -0.033 0.000 1.011 221 S CB -0.570 62.550 63.200 -0.133 0.000 0.852 221 S HN 0.369 nan 8.310 nan 0.000 0.457 222 Y N 1.529 121.921 120.300 0.152 0.000 2.165 222 Y HA -0.027 4.524 4.550 0.000 0.000 0.286 222 Y C 1.922 177.791 175.900 -0.052 0.000 1.155 222 Y CA 1.852 59.960 58.100 0.013 0.000 1.164 222 Y CB -0.370 38.095 38.460 0.009 0.000 0.978 222 Y HN 0.324 nan 8.280 nan 0.000 0.513 223 I N 0.559 121.154 120.570 0.042 0.000 2.546 223 I HA -0.211 3.959 4.170 0.000 0.000 0.255 223 I C 2.445 178.484 176.117 -0.130 0.000 1.163 223 I CA 1.158 62.415 61.300 -0.071 0.000 1.457 223 I CB -0.371 37.533 38.000 -0.160 0.000 1.092 223 I HN 0.176 nan 8.210 nan 0.000 0.434 224 K N 0.711 121.029 120.400 -0.137 0.000 2.305 224 K HA -0.013 4.307 4.320 0.000 0.000 0.199 224 K C 1.719 178.190 176.600 -0.215 0.000 1.047 224 K CA 0.986 57.189 56.287 -0.139 0.000 0.976 224 K CB 0.271 32.706 32.500 -0.107 0.000 0.765 224 K HN 0.145 nan 8.250 nan 0.000 0.474 225 S N -0.076 115.403 115.700 -0.370 0.000 2.483 225 S HA 0.183 4.653 4.470 0.000 0.000 0.221 225 S C -0.178 173.920 174.600 -0.836 0.000 1.030 225 S CA -0.045 57.772 58.200 -0.639 0.000 0.925 225 S CB 0.122 62.798 63.200 -0.873 0.000 0.795 225 S HN 0.127 nan 8.310 nan 0.000 0.511 226 F N 1.478 121.248 119.950 -0.299 0.000 2.426 226 F HA 0.443 4.970 4.527 0.000 0.000 0.348 226 F C -1.882 173.791 175.800 -0.212 0.000 1.124 226 F CA -2.575 55.239 58.000 -0.310 0.000 1.008 226 F CB 0.811 39.489 39.000 -0.537 0.000 1.139 226 F HN -0.112 nan 8.300 nan 0.000 0.452 227 P HA -0.147 nan 4.420 nan 0.000 0.211 227 P C -0.038 177.278 177.300 0.027 0.000 1.179 227 P CA 0.886 63.995 63.100 0.016 0.000 0.910 227 P CB 0.284 31.999 31.700 0.024 0.000 0.785 228 L N 0.701 121.944 121.223 0.033 0.000 2.261 228 L HA 0.302 4.642 4.340 0.000 0.000 0.289 228 L C 0.182 177.067 176.870 0.026 0.000 1.059 228 L CA -0.188 54.672 54.840 0.034 0.000 0.816 228 L CB -0.051 42.027 42.059 0.032 0.000 1.191 228 L HN 0.016 nan 8.230 nan 0.000 0.431 229 T N 0.704 115.294 114.554 0.060 0.000 2.944 229 T HA 0.342 4.692 4.350 0.000 0.000 0.284 229 T C 1.022 175.799 174.700 0.128 0.000 1.010 229 T CA -0.494 61.673 62.100 0.111 0.000 1.025 229 T CB 1.457 70.438 68.868 0.188 0.000 1.079 229 T HN 0.516 nan 8.240 nan 0.000 0.516 230 K N 1.226 121.729 120.400 0.172 0.000 2.044 230 K HA -0.081 4.239 4.320 0.000 0.000 0.210 230 K C 2.296 178.969 176.600 0.121 0.000 1.049 230 K CA 2.142 58.514 56.287 0.142 0.000 0.927 230 K CB -1.203 31.392 32.500 0.158 0.000 0.713 230 K HN 0.741 nan 8.250 nan 0.000 0.443 231 A N 0.799 123.700 122.820 0.135 0.000 1.845 231 A HA -0.195 4.126 4.320 0.000 0.000 0.215 231 A C 2.161 179.800 177.584 0.092 0.000 1.195 231 A CA 2.281 54.383 52.037 0.109 0.000 0.616 231 A CB -0.833 18.242 19.000 0.125 0.000 0.832 231 A HN 0.404 nan 8.150 nan 0.000 0.443 232 K N 0.132 120.590 120.400 0.097 0.000 2.074 232 K HA -0.106 4.214 4.320 0.000 0.000 0.209 232 K C 1.931 178.575 176.600 0.073 0.000 1.048 232 K CA 2.002 58.336 56.287 0.078 0.000 0.926 232 K CB -0.595 31.950 32.500 0.075 0.000 0.713 232 K HN 0.367 nan 8.250 nan 0.000 0.444 233 A N 0.322 123.191 122.820 0.081 0.000 1.929 233 A HA -0.055 4.265 4.320 0.000 0.000 0.216 233 A C 2.049 179.682 177.584 0.083 0.000 1.176 233 A CA 1.096 53.183 52.037 0.084 0.000 0.628 233 A CB -0.369 18.683 19.000 0.087 0.000 0.816 233 A HN 0.163 nan 8.150 nan 0.000 0.444 234 R N -0.230 120.317 120.500 0.079 0.000 2.235 234 R HA 0.058 4.398 4.340 0.000 0.000 0.213 234 R C 2.105 178.435 176.300 0.050 0.000 1.059 234 R CA 1.085 57.225 56.100 0.067 0.000 0.997 234 R CB -0.872 29.467 30.300 0.064 0.000 0.884 234 R HN 0.531 nan 8.270 nan 0.000 0.462 235 A N 0.752 123.602 122.820 0.050 0.000 1.970 235 A HA -0.034 4.287 4.320 0.000 0.000 0.216 235 A C 2.001 179.603 177.584 0.030 0.000 1.170 235 A CA 0.569 52.628 52.037 0.037 0.000 0.645 235 A CB -0.137 18.887 19.000 0.040 0.000 0.816 235 A HN 0.038 nan 8.150 nan 0.000 0.447 236 I N -0.211 120.383 120.570 0.040 0.000 2.090 236 I HA -0.204 3.967 4.170 0.000 0.000 0.236 236 I C 2.346 178.467 176.117 0.007 0.000 1.064 236 I CA 1.236 62.557 61.300 0.035 0.000 1.324 236 I CB -1.569 36.470 38.000 0.064 0.000 1.044 236 I HN 0.196 nan 8.210 nan 0.000 0.399 237 L N 0.510 121.743 121.223 0.016 0.000 2.089 237 L HA -0.239 4.101 4.340 0.000 0.000 0.213 237 L C 2.605 179.439 176.870 -0.060 0.000 1.079 237 L CA 2.388 57.205 54.840 -0.039 0.000 0.758 237 L CB -1.538 40.534 42.059 0.022 0.000 0.891 237 L HN 0.497 nan 8.230 nan 0.000 0.433 238 T N -3.499 111.042 114.554 -0.022 0.000 2.925 238 T HA 0.393 4.743 4.350 0.000 0.000 0.232 238 T C 0.896 175.580 174.700 -0.027 0.000 1.055 238 T CA 0.294 62.380 62.100 -0.024 0.000 1.419 238 T CB -0.757 68.108 68.868 -0.005 0.000 1.094 238 T HN 0.286 nan 8.240 nan 0.000 0.423 245 S N 2.653 118.367 115.700 0.023 0.000 2.580 245 S HA 0.275 4.745 4.470 0.000 0.000 0.266 245 S C -1.982 172.650 174.600 0.053 0.000 1.354 245 S CA -0.473 57.737 58.200 0.016 0.000 1.008 245 S CB 0.108 63.299 63.200 -0.015 0.000 0.898 245 S HN 0.480 nan 8.310 nan 0.000 0.555 246 P HA 0.299 nan 4.420 nan 0.000 0.281 246 P C -0.775 176.617 177.300 0.153 0.000 1.249 246 P CA -0.660 62.517 63.100 0.128 0.000 0.810 246 P CB 0.336 32.128 31.700 0.154 0.000 1.008 247 F N 2.844 122.840 119.950 0.076 0.000 2.541 247 F HA 0.123 4.650 4.527 0.000 0.000 0.378 247 F C -0.295 175.580 175.800 0.126 0.000 1.068 247 F CA 0.047 58.096 58.000 0.083 0.000 1.199 247 F CB 0.159 39.198 39.000 0.066 0.000 1.091 247 F HN -0.044 nan 8.300 nan 0.000 0.555 248 V N 8.537 128.150 119.914 -0.502 0.000 2.461 248 V HA 0.189 4.309 4.120 0.000 0.000 0.275 248 V C 0.405 176.292 176.094 -0.346 0.000 1.047 248 V CA -0.506 61.671 62.300 -0.204 0.000 0.955 248 V CB 1.021 32.808 31.823 -0.059 0.000 0.988 248 V HN 0.544 nan 8.190 nan 0.000 0.471 249 I N 6.365 126.912 120.570 -0.037 0.000 2.359 249 I HA 0.280 4.450 4.170 0.000 0.000 0.284 249 I C 0.199 176.260 176.117 -0.094 0.000 1.018 249 I CA -0.349 60.898 61.300 -0.089 0.000 1.173 249 I CB 0.773 38.822 38.000 0.081 0.000 1.326 249 I HN 0.844 nan 8.210 nan 0.000 0.462 250 Y N 3.156 123.298 120.300 -0.264 0.000 2.500 250 Y HA 0.427 4.977 4.550 0.000 0.000 0.246 250 Y C -0.235 175.339 175.900 -0.543 0.000 1.146 250 Y CA -0.781 57.168 58.100 -0.251 0.000 1.230 250 Y CB 0.126 38.516 38.460 -0.117 0.000 1.214 250 Y HN 0.538 nan 8.280 nan 0.000 0.526 251 D N -2.575 117.027 120.400 -1.330 0.000 2.792 251 D HA 0.100 4.740 4.640 0.000 0.000 0.335 251 D C 0.707 176.435 176.300 -0.954 0.000 1.353 251 D CA -0.673 52.631 54.000 -1.161 0.000 0.839 251 D CB 0.124 40.623 40.800 -0.500 0.000 1.396 251 D HN -0.153 nan 8.370 nan 0.000 0.479 252 M N 0.352 119.709 119.600 -0.404 0.000 2.088 252 M HA -0.164 4.317 4.480 0.000 0.000 0.256 252 M C 1.679 177.891 176.300 -0.146 0.000 1.071 252 M CA 2.056 57.276 55.300 -0.132 0.000 1.097 252 M CB -1.630 30.961 32.600 -0.015 0.000 1.315 252 M HN 0.655 nan 8.290 nan 0.000 0.406 253 N N -0.231 118.364 118.700 -0.174 0.000 2.106 253 N HA -0.124 4.616 4.740 0.000 0.000 0.188 253 N C 1.681 177.116 175.510 -0.125 0.000 1.029 253 N CA 1.535 54.517 53.050 -0.113 0.000 0.848 253 N CB 0.155 38.595 38.487 -0.079 0.000 1.007 253 N HN 0.401 nan 8.380 nan 0.000 0.423 254 S N 0.631 116.144 115.700 -0.312 0.000 2.419 254 S HA -0.149 4.322 4.470 0.000 0.000 0.233 254 S C 1.877 176.491 174.600 0.023 0.000 1.016 254 S CA 0.666 58.725 58.200 -0.235 0.000 0.974 254 S CB -0.355 62.326 63.200 -0.864 0.000 0.786 254 S HN 0.309 nan 8.310 nan 0.000 0.492 255 L N 0.663 121.824 121.223 -0.103 0.000 2.049 255 L HA 0.310 4.650 4.340 0.000 0.000 0.203 255 L C 2.411 179.358 176.870 0.128 0.000 1.074 255 L CA 1.725 56.612 54.840 0.079 0.000 0.749 255 L CB -0.915 41.202 42.059 0.097 0.000 0.907 255 L HN 0.233 nan 8.230 nan 0.000 0.439 256 M N -0.934 118.700 119.600 0.056 0.000 2.195 256 M HA -0.229 4.251 4.480 0.000 0.000 0.260 256 M C 2.130 178.444 176.300 0.024 0.000 1.066 256 M CA 2.013 57.336 55.300 0.039 0.000 1.089 256 M CB -0.457 32.150 32.600 0.012 0.000 1.377 256 M HN 0.504 nan 8.290 nan 0.000 0.411 257 M N -0.792 118.830 119.600 0.037 0.000 2.123 257 M HA 0.108 4.588 4.480 0.000 0.000 0.263 257 M C 1.982 178.157 176.300 -0.208 0.000 1.069 257 M CA 2.003 57.292 55.300 -0.017 0.000 1.133 257 M CB -1.275 31.400 32.600 0.125 0.000 1.356 257 M HN 0.253 nan 8.290 nan 0.000 0.415 258 G N -0.864 107.818 108.800 -0.198 0.000 2.448 258 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 258 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 258 G C 1.422 176.380 174.900 0.097 0.000 1.127 258 G CA 0.956 45.821 45.100 -0.391 0.000 0.766 258 G HN 0.634 nan 8.290 nan 0.000 0.552 259 E N 1.217 121.526 120.200 0.181 0.000 2.130 259 E HA -0.218 4.133 4.350 0.000 0.000 0.196 259 E C 1.835 178.349 176.600 -0.142 0.000 0.998 259 E CA 1.759 58.164 56.400 0.009 0.000 0.806 259 E CB -0.030 29.629 29.700 -0.068 0.000 0.738 259 E HN 0.633 nan 8.360 nan 0.000 0.459 260 D N -1.096 119.240 120.400 -0.107 0.000 2.392 260 D HA -0.042 4.598 4.640 0.000 0.000 0.206 260 D C 1.683 177.915 176.300 -0.115 0.000 1.046 260 D CA 0.233 54.165 54.000 -0.113 0.000 0.865 260 D CB 0.055 40.798 40.800 -0.094 0.000 0.969 260 D HN -0.035 nan 8.370 nan 0.000 0.509 261 K N 1.383 121.677 120.400 -0.178 0.000 2.063 261 K HA 0.184 4.505 4.320 0.000 0.000 0.204 261 K C 1.790 178.318 176.600 -0.120 0.000 1.039 261 K CA 0.882 57.038 56.287 -0.217 0.000 0.957 261 K CB -0.647 31.561 32.500 -0.486 0.000 0.764 261 K HN 0.146 nan 8.250 nan 0.000 0.447 262 I N 0.939 121.462 120.570 -0.078 0.000 2.530 262 I HA -0.215 3.955 4.170 0.000 0.000 0.257 262 I C 0.855 177.048 176.117 0.126 0.000 1.179 262 I CA 1.255 62.606 61.300 0.084 0.000 1.440 262 I CB -0.288 37.830 38.000 0.195 0.000 1.087 262 I HN 0.366 nan 8.210 nan 0.000 0.440 263 K N 0.832 121.277 120.400 0.076 0.000 3.274 263 K HA -0.250 4.071 4.320 0.000 0.000 0.300 263 K C 0.528 177.103 176.600 -0.040 0.000 1.230 263 K CA 0.871 57.143 56.287 -0.024 0.000 0.884 263 K CB -2.139 30.338 32.500 -0.038 0.000 1.242 263 K HN 0.529 nan 8.250 nan 0.000 0.467 264 F N 0.249 120.127 119.950 -0.119 0.000 2.778 264 F HA 0.264 4.791 4.527 0.000 0.000 0.295 264 F C 0.164 175.914 175.800 -0.083 0.000 1.262 264 F CA -0.460 57.462 58.000 -0.131 0.000 1.429 264 F CB -0.254 38.718 39.000 -0.047 0.000 1.072 264 F HN -0.041 nan 8.300 nan 0.000 0.514 265 K N 0.763 120.948 120.400 -0.358 0.000 3.322 265 K HA 0.040 4.360 4.320 0.000 0.000 0.291 265 K C 0.421 176.986 176.600 -0.058 0.000 1.131 265 K CA 0.143 56.246 56.287 -0.305 0.000 1.185 265 K CB -0.633 31.738 32.500 -0.215 0.000 1.338 265 K HN 0.696 nan 8.250 nan 0.000 0.380 266 H N -0.350 118.652 119.070 -0.112 0.000 2.615 266 H HA 0.081 4.637 4.556 0.000 0.000 0.275 266 H C 1.811 177.078 175.328 -0.103 0.000 0.981 266 H CA 0.355 56.357 56.048 -0.077 0.000 1.252 266 H CB 0.531 30.289 29.762 -0.007 0.000 1.447 266 H HN 0.309 nan 8.280 nan 0.000 0.498 267 I N -1.167 119.480 120.570 0.129 0.000 3.793 267 I HA 0.142 4.312 4.170 0.000 0.000 0.315 267 I C 0.757 176.924 176.117 0.084 0.000 1.275 267 I CA 0.479 61.929 61.300 0.250 0.000 1.214 267 I CB 0.444 38.672 38.000 0.378 0.000 1.018 267 I HN -0.023 nan 8.210 nan 0.000 0.439 268 T N 1.236 115.753 114.554 -0.062 0.000 3.045 268 T HA 0.193 4.543 4.350 0.000 0.000 0.239 268 T C -0.451 174.196 174.700 -0.088 0.000 1.008 268 T CA 0.632 62.666 62.100 -0.110 0.000 1.143 268 T CB -0.836 67.903 68.868 -0.214 0.000 0.894 268 T HN 0.214 nan 8.240 nan 0.000 0.451 269 P HA -0.096 nan 4.420 nan 0.000 0.222 269 P C 0.272 177.516 177.300 -0.093 0.000 1.155 269 P CA 0.909 63.957 63.100 -0.087 0.000 0.890 269 P CB -0.556 31.088 31.700 -0.094 0.000 0.790 270 L N 0.530 121.687 121.223 -0.110 0.000 2.742 270 L HA 0.023 4.364 4.340 0.000 0.000 0.275 270 L C 0.582 177.398 176.870 -0.089 0.000 1.141 270 L CA 0.561 55.331 54.840 -0.116 0.000 0.987 270 L CB -1.755 40.225 42.059 -0.130 0.000 1.319 270 L HN 0.191 nan 8.230 nan 0.000 0.478 271 Q N 2.447 122.198 119.800 -0.081 0.000 2.299 271 Q HA 0.146 4.486 4.340 0.000 0.000 0.246 271 Q C 0.049 176.015 176.000 -0.057 0.000 0.935 271 Q CA -0.429 55.337 55.803 -0.060 0.000 0.887 271 Q CB 1.333 30.042 28.738 -0.049 0.000 1.223 271 Q HN 0.744 nan 8.270 nan 0.000 0.439 272 E N 1.214 121.392 120.200 -0.037 0.000 2.246 272 E HA -0.237 4.113 4.350 0.000 0.000 0.173 272 E C -0.672 175.917 176.600 -0.019 0.000 1.532 272 E CA 0.435 56.823 56.400 -0.020 0.000 0.672 272 E CB -0.250 29.443 29.700 -0.012 0.000 1.078 272 E HN 0.700 nan 8.360 nan 0.000 0.338 273 Q N -0.499 119.289 119.800 -0.021 0.000 2.036 273 Q HA 0.189 4.530 4.340 0.000 0.000 0.208 273 Q C 0.515 176.564 176.000 0.082 0.000 0.770 273 Q CA 0.649 56.451 55.803 -0.001 0.000 0.992 273 Q CB 1.424 30.028 28.738 -0.223 0.000 1.209 273 Q HN 0.301 nan 8.270 nan 0.000 0.445 274 S N -0.180 115.543 115.700 0.039 0.000 6.368 274 S HA 0.013 4.484 4.470 0.000 0.000 0.099 274 S C -0.229 174.371 174.600 -0.000 0.000 1.212 274 S CA 0.684 58.901 58.200 0.027 0.000 1.376 274 S CB -0.193 63.019 63.200 0.021 0.000 1.894 274 S HN 0.136 nan 8.310 nan 0.000 0.547 275 K N 0.512 120.908 120.400 -0.008 0.000 3.445 275 K HA -0.188 4.132 4.320 0.000 0.000 0.316 275 K C -0.381 176.207 176.600 -0.020 0.000 1.278 275 K CA 1.535 57.814 56.287 -0.013 0.000 0.976 275 K CB -0.919 31.576 32.500 -0.009 0.000 1.238 275 K HN 0.423 nan 8.250 nan 0.000 0.430 276 E N 1.515 121.694 120.200 -0.035 0.000 2.081 276 E HA 0.120 4.470 4.350 0.000 0.000 0.281 276 E C 1.219 177.765 176.600 -0.089 0.000 0.986 276 E CA -0.007 56.357 56.400 -0.060 0.000 0.796 276 E CB 1.093 30.746 29.700 -0.079 0.000 1.085 276 E HN 0.003 nan 8.360 nan 0.000 0.398 277 V N 5.116 124.996 119.914 -0.056 0.000 2.242 277 V HA -0.421 3.699 4.120 0.000 0.000 0.257 277 V C 2.260 178.284 176.094 -0.117 0.000 1.073 277 V CA 2.848 65.127 62.300 -0.036 0.000 1.058 277 V CB -1.059 30.777 31.823 0.022 0.000 0.664 277 V HN 0.789 nan 8.190 nan 0.000 0.451 278 A N -0.714 121.968 122.820 -0.229 0.000 1.933 278 A HA -0.160 4.160 4.320 0.000 0.000 0.218 278 A C 2.165 179.325 177.584 -0.707 0.000 1.175 278 A CA 2.137 53.902 52.037 -0.453 0.000 0.628 278 A CB -0.569 18.104 19.000 -0.546 0.000 0.814 278 A HN 0.573 nan 8.150 nan 0.000 0.444 279 I N -1.386 118.818 120.570 -0.611 0.000 2.439 279 I HA -0.177 3.994 4.170 0.000 0.000 0.251 279 I C 2.718 178.739 176.117 -0.160 0.000 1.139 279 I CA 0.853 61.877 61.300 -0.460 0.000 1.438 279 I CB -0.271 37.576 38.000 -0.255 0.000 1.085 279 I HN 0.294 nan 8.210 nan 0.000 0.427 280 R N 0.614 121.044 120.500 -0.116 0.000 2.090 280 R HA -0.035 4.306 4.340 0.000 0.000 0.228 280 R C 2.302 178.590 176.300 -0.019 0.000 1.110 280 R CA 1.140 57.217 56.100 -0.038 0.000 0.973 280 R CB -0.125 30.171 30.300 -0.006 0.000 0.869 280 R HN 0.329 nan 8.270 nan 0.000 0.440 281 I N 0.060 120.615 120.570 -0.025 0.000 2.226 281 I HA -0.289 3.881 4.170 0.000 0.000 0.245 281 I C 2.175 178.284 176.117 -0.012 0.000 1.100 281 I CA 1.258 62.567 61.300 0.014 0.000 1.374 281 I CB -0.268 37.727 38.000 -0.008 0.000 1.057 281 I HN 0.104 nan 8.210 nan 0.000 0.413 282 F N 1.840 121.681 119.950 -0.181 0.000 2.146 282 F HA -0.225 4.302 4.527 0.000 0.000 0.298 282 F C 2.599 178.260 175.800 -0.232 0.000 1.096 282 F CA 1.605 59.489 58.000 -0.194 0.000 1.275 282 F CB -0.332 38.581 39.000 -0.145 0.000 1.008 282 F HN 0.034 nan 8.300 nan 0.000 0.480 283 Q N -0.127 119.528 119.800 -0.241 0.000 2.135 283 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 283 Q C 2.473 177.904 176.000 -0.948 0.000 0.981 283 Q CA 1.366 56.807 55.803 -0.603 0.000 0.856 283 Q CB -0.761 27.765 28.738 -0.353 0.000 0.902 283 Q HN 0.599 nan 8.270 nan 0.000 0.425 284 G N -0.062 108.493 108.800 -0.408 0.000 2.421 284 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 284 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 284 G C 1.466 176.262 174.900 -0.174 0.000 1.143 284 G CA 0.620 45.624 45.100 -0.160 0.000 0.784 284 G HN 0.422 nan 8.290 nan 0.000 0.541 285 C N 0.127 119.281 119.300 -0.245 0.000 2.432 285 C HA 0.066 4.526 4.460 0.000 0.000 0.282 285 C C 2.823 177.675 174.990 -0.230 0.000 1.388 285 C CA 1.037 59.953 59.018 -0.170 0.000 1.777 285 C CB -0.793 26.889 27.740 -0.097 0.000 1.882 285 C HN 0.534 nan 8.230 nan 0.000 0.520 286 Q N -0.799 118.730 119.800 -0.452 0.000 2.033 286 Q HA -0.044 4.296 4.340 0.000 0.000 0.196 286 Q C 1.989 177.962 176.000 -0.045 0.000 0.970 286 Q CA 1.292 56.903 55.803 -0.320 0.000 0.828 286 Q CB -0.358 28.088 28.738 -0.486 0.000 0.895 286 Q HN 0.613 nan 8.270 nan 0.000 0.440 287 F N 1.138 121.002 119.950 -0.144 0.000 2.192 287 F HA -0.191 4.336 4.527 0.000 0.000 0.301 287 F C 2.444 178.291 175.800 0.078 0.000 1.079 287 F CA 1.220 59.157 58.000 -0.106 0.000 1.303 287 F CB -0.606 38.229 39.000 -0.274 0.000 1.024 287 F HN 0.036 nan 8.300 nan 0.000 0.494 288 R N 0.300 120.910 120.500 0.182 0.000 2.119 288 R HA -0.006 4.334 4.340 0.000 0.000 0.222 288 R C 1.982 178.322 176.300 0.067 0.000 1.088 288 R CA 1.531 57.705 56.100 0.123 0.000 0.984 288 R CB -0.799 29.544 30.300 0.072 0.000 0.884 288 R HN 0.056 nan 8.270 nan 0.000 0.447 289 S N -0.610 115.108 115.700 0.029 0.000 2.436 289 S HA -0.005 4.466 4.470 0.000 0.000 0.228 289 S C 1.718 176.317 174.600 -0.001 0.000 1.014 289 S CA 0.990 59.166 58.200 -0.039 0.000 0.950 289 S CB 0.027 63.170 63.200 -0.095 0.000 0.784 289 S HN 0.129 nan 8.310 nan 0.000 0.504 290 V N 1.615 121.594 119.914 0.108 0.000 2.548 290 V HA -0.110 4.010 4.120 0.000 0.000 0.249 290 V C 2.398 178.532 176.094 0.066 0.000 1.055 290 V CA 1.576 63.936 62.300 0.101 0.000 1.065 290 V CB -0.417 31.535 31.823 0.215 0.000 0.681 290 V HN 0.498 nan 8.190 nan 0.000 0.462 291 E N 0.283 120.547 120.200 0.108 0.000 2.072 291 E HA -0.171 4.179 4.350 0.000 0.000 0.191 291 E C 2.255 178.881 176.600 0.043 0.000 0.985 291 E CA 1.174 57.620 56.400 0.077 0.000 0.801 291 E CB -0.188 29.578 29.700 0.109 0.000 0.750 291 E HN 0.558 nan 8.360 nan 0.000 0.452 292 A N 0.497 123.337 122.820 0.032 0.000 1.902 292 A HA -0.137 4.183 4.320 0.000 0.000 0.217 292 A C 2.384 179.985 177.584 0.027 0.000 1.181 292 A CA 1.309 53.363 52.037 0.027 0.000 0.623 292 A CB -0.706 18.274 19.000 -0.033 0.000 0.818 292 A HN 0.230 nan 8.150 nan 0.000 0.443 293 V N 0.261 120.166 119.914 -0.015 0.000 2.469 293 V HA -0.275 3.845 4.120 0.000 0.000 0.251 293 V C 2.700 178.791 176.094 -0.005 0.000 1.064 293 V CA 2.111 64.397 62.300 -0.024 0.000 1.066 293 V CB -0.665 31.128 31.823 -0.049 0.000 0.667 293 V HN 0.568 nan 8.190 nan 0.000 0.461 294 Q N -0.375 119.421 119.800 -0.008 0.000 2.123 294 Q HA -0.154 4.186 4.340 0.000 0.000 0.199 294 Q C 2.166 178.143 176.000 -0.037 0.000 0.966 294 Q CA 1.309 57.099 55.803 -0.021 0.000 0.845 294 Q CB -0.299 28.425 28.738 -0.024 0.000 0.907 294 Q HN 0.711 nan 8.270 nan 0.000 0.439 295 E N 0.371 120.556 120.200 -0.025 0.000 2.077 295 E HA -0.114 4.237 4.350 0.000 0.000 0.193 295 E C 2.068 178.599 176.600 -0.114 0.000 0.989 295 E CA 0.842 57.176 56.400 -0.111 0.000 0.800 295 E CB -0.092 29.617 29.700 0.015 0.000 0.746 295 E HN 0.314 nan 8.360 nan 0.000 0.452 296 I N 0.820 121.463 120.570 0.120 0.000 2.286 296 I HA -0.210 3.960 4.170 0.000 0.000 0.245 296 I C 2.339 178.500 176.117 0.074 0.000 1.104 296 I CA 0.985 62.409 61.300 0.206 0.000 1.397 296 I CB -0.384 37.710 38.000 0.157 0.000 1.072 296 I HN 0.082 nan 8.210 nan 0.000 0.417 297 T N 0.180 114.739 114.554 0.008 0.000 2.708 297 T HA -0.250 4.100 4.350 0.000 0.000 0.266 297 T C 1.803 176.467 174.700 -0.059 0.000 1.037 297 T CA 1.746 63.831 62.100 -0.024 0.000 1.146 297 T CB -0.293 68.575 68.868 -0.001 0.000 0.865 297 T HN 0.469 nan 8.240 nan 0.000 0.435 298 E N -0.078 120.084 120.200 -0.063 0.000 2.058 298 E HA -0.219 4.132 4.350 0.000 0.000 0.194 298 E C 2.091 178.630 176.600 -0.102 0.000 0.997 298 E CA 1.140 57.490 56.400 -0.084 0.000 0.801 298 E CB -0.307 29.326 29.700 -0.113 0.000 0.746 298 E HN 0.612 nan 8.360 nan 0.000 0.450 299 Y N 0.944 121.102 120.300 -0.238 0.000 2.165 299 Y HA -0.197 4.353 4.550 0.001 0.000 0.286 299 Y C 2.140 177.944 175.900 -0.160 0.000 1.155 299 Y CA 1.788 59.766 58.100 -0.205 0.000 1.164 299 Y CB -0.703 37.645 38.460 -0.188 0.000 0.978 299 Y HN 0.158 nan 8.280 nan 0.000 0.513 300 A N 0.508 123.135 122.820 -0.320 0.000 1.940 300 A HA -0.232 4.088 4.320 0.000 0.000 0.219 300 A C 2.138 179.293 177.584 -0.715 0.000 1.176 300 A CA 1.981 53.602 52.037 -0.693 0.000 0.631 300 A CB -0.618 17.848 19.000 -0.891 0.000 0.814 300 A HN 0.552 nan 8.150 nan 0.000 0.446 301 K N 0.165 120.361 120.400 -0.340 0.000 2.504 301 K HA 0.018 4.338 4.320 0.000 0.000 0.195 301 K C 1.681 178.257 176.600 -0.040 0.000 1.036 301 K CA 0.960 57.219 56.287 -0.046 0.000 0.984 301 K CB -0.011 32.502 32.500 0.022 0.000 0.788 301 K HN 0.477 nan 8.250 nan 0.000 0.488 302 S N 0.975 116.574 115.700 -0.168 0.000 2.441 302 S HA 0.115 4.585 4.470 0.000 0.000 0.224 302 S C 0.833 175.468 174.600 0.058 0.000 1.043 302 S CA -0.076 58.089 58.200 -0.059 0.000 0.948 302 S CB 0.037 63.109 63.200 -0.214 0.000 0.810 302 S HN 0.173 nan 8.310 nan 0.000 0.504 303 I N 3.852 124.340 120.570 -0.136 0.000 2.845 303 I HA 0.018 4.188 4.170 0.000 0.000 0.290 303 I C -2.579 173.574 176.117 0.060 0.000 1.202 303 I CA -1.315 59.964 61.300 -0.035 0.000 1.406 303 I CB -0.328 37.609 38.000 -0.106 0.000 1.383 303 I HN -0.063 nan 8.210 nan 0.000 0.549 304 P HA -0.024 nan 4.420 nan 0.000 0.260 304 P C 0.923 178.248 177.300 0.043 0.000 1.185 304 P CA 1.001 64.092 63.100 -0.014 0.000 0.763 304 P CB 0.595 32.244 31.700 -0.084 0.000 0.776 305 G N 2.944 111.773 108.800 0.047 0.000 2.284 305 G HA2 -0.385 3.575 3.960 0.000 0.000 0.230 305 G HA3 -0.385 3.575 3.960 0.000 0.000 0.230 305 G C 0.908 175.848 174.900 0.067 0.000 1.021 305 G CA 0.197 45.324 45.100 0.044 0.000 0.619 305 G HN 0.479 nan 8.290 nan 0.000 0.510 306 F N 2.477 122.419 119.950 -0.014 0.000 2.025 306 F HA -0.150 4.377 4.527 0.000 0.000 0.297 306 F C 2.870 178.666 175.800 -0.007 0.000 1.132 306 F CA 3.858 61.852 58.000 -0.009 0.000 1.191 306 F CB -0.617 38.372 39.000 -0.019 0.000 0.963 306 F HN 0.570 nan 8.300 nan 0.000 0.481 307 V N -1.376 118.601 119.914 0.105 0.000 3.140 307 V HA -0.254 3.867 4.120 0.000 0.000 0.269 307 V C 1.247 177.291 176.094 -0.083 0.000 1.149 307 V CA 2.284 64.581 62.300 -0.005 0.000 1.162 307 V CB -1.611 30.263 31.823 0.085 0.000 0.756 307 V HN 0.515 nan 8.190 nan 0.000 0.523 308 N N -0.174 118.476 118.700 -0.083 0.000 2.336 308 N HA 0.342 5.082 4.740 0.000 0.000 0.189 308 N C 0.428 175.875 175.510 -0.105 0.000 1.113 308 N CA -0.244 52.763 53.050 -0.072 0.000 0.858 308 N CB 0.113 38.577 38.487 -0.038 0.000 0.970 308 N HN 0.461 nan 8.380 nan 0.000 0.471 309 L N 0.352 121.465 121.223 -0.183 0.000 2.475 309 L HA 0.121 4.461 4.340 0.000 0.000 0.250 309 L C 0.530 177.307 176.870 -0.155 0.000 1.224 309 L CA -0.501 54.230 54.840 -0.182 0.000 0.821 309 L CB 0.250 42.140 42.059 -0.282 0.000 1.141 309 L HN 0.069 nan 8.230 nan 0.000 0.494 310 D N -0.099 120.231 120.400 -0.116 0.000 2.488 310 D HA -0.004 4.636 4.640 0.000 0.000 0.238 310 D C 1.045 177.283 176.300 -0.103 0.000 1.138 310 D CA -0.221 53.728 54.000 -0.085 0.000 0.873 310 D CB 0.829 41.594 40.800 -0.059 0.000 1.183 310 D HN 0.248 nan 8.370 nan 0.000 0.458 311 L N 3.381 124.559 121.223 -0.076 0.000 2.079 311 L HA -0.172 4.169 4.340 0.000 0.000 0.210 311 L C 1.742 178.584 176.870 -0.047 0.000 1.081 311 L CA 1.638 56.438 54.840 -0.067 0.000 0.752 311 L CB -1.389 40.647 42.059 -0.037 0.000 0.896 311 L HN 0.615 nan 8.230 nan 0.000 0.433 312 N N -0.126 118.556 118.700 -0.030 0.000 2.104 312 N HA -0.204 4.536 4.740 0.000 0.000 0.190 312 N C 1.361 176.869 175.510 -0.004 0.000 1.024 312 N CA 1.381 54.427 53.050 -0.008 0.000 0.853 312 N CB -0.014 38.471 38.487 -0.003 0.000 1.008 312 N HN 0.323 nan 8.380 nan 0.000 0.424 313 D N 0.675 121.055 120.400 -0.033 0.000 2.144 313 D HA -0.124 4.516 4.640 0.000 0.000 0.199 313 D C 1.883 178.157 176.300 -0.044 0.000 0.984 313 D CA 0.951 54.931 54.000 -0.033 0.000 0.834 313 D CB -0.166 40.597 40.800 -0.061 0.000 0.955 313 D HN 0.366 nan 8.370 nan 0.000 0.465 314 Q N 0.031 119.753 119.800 -0.129 0.000 2.050 314 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 314 Q C 2.363 178.424 176.000 0.103 0.000 0.980 314 Q CA 0.865 56.574 55.803 -0.156 0.000 0.840 314 Q CB 0.042 28.601 28.738 -0.299 0.000 0.898 314 Q HN 0.149 nan 8.270 nan 0.000 0.424 315 V N 0.538 120.492 119.914 0.066 0.000 2.343 315 V HA -0.275 3.845 4.120 0.000 0.000 0.247 315 V C 2.161 178.328 176.094 0.121 0.000 1.051 315 V CA 2.185 64.540 62.300 0.091 0.000 1.036 315 V CB -0.862 30.995 31.823 0.055 0.000 0.654 315 V HN 0.441 nan 8.190 nan 0.000 0.451 316 T N 0.409 115.043 114.554 0.132 0.000 2.708 316 T HA -0.106 4.245 4.350 0.000 0.000 0.266 316 T C 1.912 176.780 174.700 0.281 0.000 1.037 316 T CA 1.473 63.705 62.100 0.219 0.000 1.146 316 T CB -0.298 68.676 68.868 0.177 0.000 0.865 316 T HN 0.284 nan 8.240 nan 0.000 0.435 317 L N 0.195 121.549 121.223 0.218 0.000 2.042 317 L HA -0.107 4.233 4.340 0.000 0.000 0.210 317 L C 2.423 179.434 176.870 0.236 0.000 1.076 317 L CA 0.929 55.912 54.840 0.239 0.000 0.749 317 L CB -0.539 41.695 42.059 0.292 0.000 0.893 317 L HN 0.229 nan 8.230 nan 0.000 0.432 318 L N -0.084 121.274 121.223 0.227 0.000 2.109 318 L HA -0.160 4.181 4.340 0.000 0.000 0.207 318 L C 2.505 179.432 176.870 0.094 0.000 1.086 318 L CA 1.530 56.459 54.840 0.148 0.000 0.760 318 L CB -0.811 41.337 42.059 0.148 0.000 0.910 318 L HN 0.136 nan 8.230 nan 0.000 0.437 319 K N -0.438 120.013 120.400 0.084 0.000 2.044 319 K HA -0.222 4.098 4.320 0.000 0.000 0.210 319 K C 1.807 178.325 176.600 -0.137 0.000 1.049 319 K CA 2.007 58.259 56.287 -0.057 0.000 0.927 319 K CB -0.521 31.907 32.500 -0.120 0.000 0.713 319 K HN 0.338 nan 8.250 nan 0.000 0.443 320 Y N -1.338 119.013 120.300 0.085 0.000 2.466 320 Y HA 0.271 4.821 4.550 0.000 0.000 0.272 320 Y C 1.927 177.873 175.900 0.076 0.000 1.169 320 Y CA 0.421 58.571 58.100 0.082 0.000 1.285 320 Y CB 0.502 38.994 38.460 0.054 0.000 1.078 320 Y HN 0.220 nan 8.280 nan 0.000 0.523 321 G N -0.600 108.305 108.800 0.175 0.000 2.762 321 G HA2 -0.043 3.917 3.960 0.000 0.000 0.209 321 G HA3 -0.043 3.917 3.960 0.000 0.000 0.209 321 G C 1.599 176.519 174.900 0.033 0.000 1.134 321 G CA 0.697 45.857 45.100 0.099 0.000 0.781 321 G HN 0.252 nan 8.290 nan 0.000 0.528 322 V N -0.183 119.738 119.914 0.011 0.000 2.252 322 V HA -0.309 3.811 4.120 0.000 0.000 0.249 322 V C 2.316 178.284 176.094 -0.210 0.000 1.056 322 V CA 2.495 64.734 62.300 -0.102 0.000 1.022 322 V CB -1.421 30.311 31.823 -0.151 0.000 0.641 322 V HN 0.357 nan 8.190 nan 0.000 0.445 323 H N 0.739 119.722 119.070 -0.144 0.000 2.290 323 H HA -0.112 4.444 4.556 0.000 0.000 0.298 323 H C 2.438 177.613 175.328 -0.255 0.000 1.087 323 H CA 2.317 58.223 56.048 -0.237 0.000 1.291 323 H CB -0.319 29.416 29.762 -0.045 0.000 1.369 323 H HN 0.548 nan 8.280 nan 0.000 0.492 324 E N 0.092 120.307 120.200 0.025 0.000 2.058 324 E HA -0.174 4.176 4.350 0.000 0.000 0.194 324 E C 2.143 178.667 176.600 -0.127 0.000 0.997 324 E CA 1.409 57.790 56.400 -0.032 0.000 0.801 324 E CB -0.107 29.579 29.700 -0.024 0.000 0.746 324 E HN 0.445 nan 8.360 nan 0.000 0.450 325 I N 0.625 121.106 120.570 -0.149 0.000 2.252 325 I HA -0.255 3.915 4.170 0.000 0.000 0.245 325 I C 2.298 178.263 176.117 -0.254 0.000 1.102 325 I CA 0.823 62.018 61.300 -0.176 0.000 1.385 325 I CB -0.204 37.720 38.000 -0.127 0.000 1.064 325 I HN 0.130 nan 8.210 nan 0.000 0.414 326 I N -0.022 120.329 120.570 -0.365 0.000 2.127 326 I HA -0.337 3.833 4.170 0.000 0.000 0.241 326 I C 2.421 178.241 176.117 -0.496 0.000 1.075 326 I CA 1.814 62.816 61.300 -0.496 0.000 1.334 326 I CB -0.423 37.145 38.000 -0.719 0.000 1.040 326 I HN 0.163 nan 8.210 nan 0.000 0.405 327 Y N 0.530 120.695 120.300 -0.225 0.000 2.421 327 Y HA -0.159 4.391 4.550 0.000 0.000 0.292 327 Y C 2.784 178.571 175.900 -0.188 0.000 1.136 327 Y CA 1.027 58.983 58.100 -0.239 0.000 1.255 327 Y CB -1.382 36.873 38.460 -0.343 0.000 0.991 327 Y HN 0.133 nan 8.280 nan 0.000 0.552 328 T N -0.264 114.226 114.554 -0.107 0.000 2.777 328 T HA -0.151 4.199 4.350 0.000 0.000 0.266 328 T C 1.891 176.521 174.700 -0.118 0.000 1.040 328 T CA 1.463 63.464 62.100 -0.166 0.000 1.141 328 T CB -0.230 68.591 68.868 -0.079 0.000 0.868 328 T HN 0.300 nan 8.240 nan 0.000 0.444 329 M N 0.160 119.681 119.600 -0.131 0.000 2.447 329 M HA 0.155 4.635 4.480 0.000 0.000 0.264 329 M C 2.057 178.301 176.300 -0.094 0.000 1.095 329 M CA 0.572 55.794 55.300 -0.130 0.000 1.125 329 M CB -0.269 32.152 32.600 -0.298 0.000 1.389 329 M HN 0.139 nan 8.290 nan 0.000 0.459 330 L N 0.994 122.158 121.223 -0.099 0.000 2.141 330 L HA -0.018 4.322 4.340 0.000 0.000 0.209 330 L C 2.501 179.355 176.870 -0.027 0.000 1.094 330 L CA 1.614 56.412 54.840 -0.070 0.000 0.763 330 L CB -0.650 41.377 42.059 -0.053 0.000 0.908 330 L HN 0.205 nan 8.230 nan 0.000 0.437 331 A N -1.767 121.060 122.820 0.011 0.000 2.019 331 A HA -0.143 4.177 4.320 0.000 0.000 0.219 331 A C 2.334 179.978 177.584 0.099 0.000 1.164 331 A CA 1.693 53.766 52.037 0.060 0.000 0.644 331 A CB -0.652 18.393 19.000 0.074 0.000 0.805 331 A HN 0.504 nan 8.150 nan 0.000 0.449 332 S N -0.595 115.159 115.700 0.091 0.000 2.453 332 S HA 0.000 4.470 4.470 0.000 0.000 0.231 332 S C 1.267 175.920 174.600 0.088 0.000 1.005 332 S CA 0.867 59.130 58.200 0.106 0.000 0.949 332 S CB -0.113 63.147 63.200 0.099 0.000 0.774 332 S HN 0.366 nan 8.310 nan 0.000 0.510 333 L N 0.839 122.098 121.223 0.060 0.000 2.585 333 L HA 0.383 4.723 4.340 0.000 0.000 0.226 333 L C 0.540 177.472 176.870 0.104 0.000 1.113 333 L CA 0.602 55.484 54.840 0.070 0.000 0.876 333 L CB -0.638 41.437 42.059 0.025 0.000 1.072 333 L HN 0.403 nan 8.230 nan 0.000 0.468 334 M N -1.395 118.264 119.600 0.098 0.000 2.724 334 M HA 0.477 4.957 4.480 0.000 0.000 0.310 334 M C -0.646 175.797 176.300 0.237 0.000 1.217 334 M CA -0.577 54.825 55.300 0.169 0.000 0.894 334 M CB 2.118 34.735 32.600 0.030 0.000 1.719 334 M HN 0.099 nan 8.290 nan 0.000 0.479 335 N N -0.596 118.312 118.700 0.347 0.000 2.902 335 N HA 0.425 5.166 4.740 0.000 0.000 0.268 335 N C -0.630 175.061 175.510 0.301 0.000 1.450 335 N CA -0.865 52.351 53.050 0.277 0.000 0.819 335 N CB 1.465 40.092 38.487 0.235 0.000 1.540 335 N HN 0.483 nan 8.380 nan 0.000 0.545 336 K N 0.139 120.650 120.400 0.186 0.000 2.144 336 K HA -0.155 4.165 4.320 0.000 0.000 0.209 336 K C 0.543 177.165 176.600 0.038 0.000 1.047 336 K CA 1.993 58.349 56.287 0.115 0.000 0.927 336 K CB -0.316 32.223 32.500 0.066 0.000 0.716 336 K HN 0.478 nan 8.250 nan 0.000 0.454 337 D N -1.215 119.249 120.400 0.106 0.000 2.346 337 D HA 0.184 4.825 4.640 0.000 0.000 0.206 337 D C 0.703 177.058 176.300 0.092 0.000 1.001 337 D CA 0.840 54.892 54.000 0.086 0.000 0.871 337 D CB 0.743 41.642 40.800 0.166 0.000 0.943 337 D HN 0.277 nan 8.370 nan 0.000 0.518 338 G N -0.606 108.322 108.800 0.214 0.000 2.325 338 G HA2 0.306 4.266 3.960 0.000 0.000 0.297 338 G HA3 0.306 4.266 3.960 0.000 0.000 0.297 338 G C -1.919 172.999 174.900 0.030 0.000 1.448 338 G CA -0.524 44.553 45.100 -0.039 0.000 0.838 338 G HN 0.041 nan 8.290 nan 0.000 0.579 339 V N 0.373 120.215 119.914 -0.120 0.000 2.532 339 V HA 0.779 4.900 4.120 0.000 0.000 0.295 339 V C -0.232 175.673 176.094 -0.316 0.000 1.041 339 V CA -0.936 61.285 62.300 -0.132 0.000 0.926 339 V CB 1.308 33.071 31.823 -0.100 0.000 0.992 339 V HN 0.963 nan 8.190 nan 0.000 0.457 340 L N 7.826 129.037 121.223 -0.019 0.000 2.313 340 L HA 0.551 4.892 4.340 0.000 0.000 0.282 340 L C -0.122 176.763 176.870 0.025 0.000 1.092 340 L CA 0.480 55.389 54.840 0.115 0.000 0.831 340 L CB 0.666 42.848 42.059 0.205 0.000 1.159 340 L HN 0.769 nan 8.230 nan 0.000 0.442 341 I N 1.246 121.820 120.570 0.008 0.000 3.264 341 I HA 0.671 4.841 4.170 0.000 0.000 0.309 341 I C 0.444 176.544 176.117 -0.029 0.000 1.099 341 I CA -0.886 60.392 61.300 -0.035 0.000 0.989 341 I CB 1.526 39.463 38.000 -0.104 0.000 1.250 341 I HN 0.554 nan 8.210 nan 0.000 0.478 342 S N 1.851 117.523 115.700 -0.047 0.000 3.436 342 S HA -0.202 4.268 4.470 0.000 0.000 0.393 342 S C 0.369 174.983 174.600 0.024 0.000 0.914 342 S CA 1.235 59.428 58.200 -0.013 0.000 1.317 342 S CB -1.797 61.368 63.200 -0.059 0.000 0.920 342 S HN 1.012 nan 8.310 nan 0.000 0.564 343 E N -0.339 119.881 120.200 0.034 0.000 2.328 343 E HA -0.254 4.096 4.350 0.000 0.000 0.233 343 E C 1.089 177.717 176.600 0.047 0.000 1.219 343 E CA 0.895 57.319 56.400 0.040 0.000 0.717 343 E CB -2.079 27.646 29.700 0.040 0.000 1.210 343 E HN 1.851 nan 8.360 nan 0.000 0.381 344 G N -0.216 108.616 108.800 0.054 0.000 2.189 344 G HA2 -0.456 3.504 3.960 0.000 0.000 0.267 344 G HA3 -0.456 3.504 3.960 0.000 0.000 0.267 344 G C 0.733 175.684 174.900 0.084 0.000 0.975 344 G CA 0.841 45.986 45.100 0.075 0.000 0.644 344 G HN 0.462 nan 8.290 nan 0.000 0.537 345 Q N -0.340 119.502 119.800 0.070 0.000 2.119 345 Q HA 0.211 4.551 4.340 0.000 0.000 0.201 345 Q C 1.733 177.807 176.000 0.123 0.000 0.972 345 Q CA 1.292 57.145 55.803 0.083 0.000 0.847 345 Q CB 0.019 28.794 28.738 0.063 0.000 0.903 345 Q HN 0.687 nan 8.270 nan 0.000 0.433 346 G N -1.106 107.760 108.800 0.110 0.000 2.816 346 G HA2 0.505 4.466 3.960 0.000 0.000 0.288 346 G HA3 0.505 4.466 3.960 0.000 0.000 0.288 346 G C -1.900 173.125 174.900 0.209 0.000 1.334 346 G CA -0.566 44.634 45.100 0.167 0.000 0.978 346 G HN 0.123 nan 8.290 nan 0.000 0.493 347 F N 0.648 120.632 119.950 0.056 0.000 2.612 347 F HA 0.585 5.112 4.527 0.000 0.000 0.332 347 F C -0.294 175.557 175.800 0.085 0.000 1.167 347 F CA -0.936 57.101 58.000 0.061 0.000 0.970 347 F CB 2.010 41.038 39.000 0.045 0.000 1.234 347 F HN 0.372 nan 8.300 nan 0.000 0.453 348 M N 6.176 125.587 119.600 -0.315 0.000 2.063 348 M HA 0.308 4.788 4.480 0.000 0.000 0.348 348 M C -0.146 176.017 176.300 -0.227 0.000 1.180 348 M CA -0.064 55.171 55.300 -0.108 0.000 1.059 348 M CB 0.733 33.339 32.600 0.010 0.000 1.544 348 M HN 0.664 nan 8.290 nan 0.000 0.447 349 T N 3.922 118.490 114.554 0.023 0.000 2.939 349 T HA -0.030 4.320 4.350 0.000 0.000 0.319 349 T C 1.174 175.885 174.700 0.018 0.000 1.082 349 T CA 0.185 62.334 62.100 0.082 0.000 1.133 349 T CB 0.618 69.632 68.868 0.243 0.000 1.019 349 T HN 0.766 nan 8.240 nan 0.000 0.548 350 R N 1.183 121.576 120.500 -0.179 0.000 2.119 350 R HA -0.046 4.294 4.340 0.000 0.000 0.222 350 R C 1.894 178.080 176.300 -0.190 0.000 1.088 350 R CA 1.124 56.933 56.100 -0.486 0.000 0.984 350 R CB -0.014 29.635 30.300 -1.086 0.000 0.884 350 R HN 0.513 nan 8.270 nan 0.000 0.447 351 E N -0.172 119.997 120.200 -0.051 0.000 2.274 351 E HA -0.122 4.228 4.350 0.000 0.000 0.194 351 E C 1.215 177.897 176.600 0.136 0.000 0.996 351 E CA 0.581 56.998 56.400 0.029 0.000 0.840 351 E CB -0.218 29.511 29.700 0.049 0.000 0.772 351 E HN 0.356 nan 8.360 nan 0.000 0.491 352 F N 0.113 120.073 119.950 0.016 0.000 2.293 352 F HA 0.061 4.588 4.527 0.000 0.000 0.297 352 F C 1.448 177.280 175.800 0.053 0.000 1.089 352 F CA 0.928 58.952 58.000 0.039 0.000 1.377 352 F CB -0.230 38.795 39.000 0.042 0.000 1.051 352 F HN 0.008 nan 8.300 nan 0.000 0.511 353 L N 0.066 121.198 121.223 -0.152 0.000 2.044 353 L HA -0.120 4.221 4.340 0.000 0.000 0.205 353 L C 2.450 179.290 176.870 -0.049 0.000 1.075 353 L CA 1.024 55.754 54.840 -0.183 0.000 0.747 353 L CB -0.793 41.291 42.059 0.041 0.000 0.903 353 L HN -0.139 nan 8.230 nan 0.000 0.435 354 K N 0.715 121.122 120.400 0.011 0.000 2.520 354 K HA -0.092 4.228 4.320 0.000 0.000 0.197 354 K C 1.140 177.760 176.600 0.032 0.000 1.043 354 K CA 1.057 57.367 56.287 0.038 0.000 0.944 354 K CB -0.164 32.350 32.500 0.023 0.000 0.770 354 K HN 0.394 nan 8.250 nan 0.000 0.480 355 S N -0.096 115.611 115.700 0.012 0.000 2.525 355 S HA 0.325 4.795 4.470 0.000 0.000 0.242 355 S C 0.198 174.804 174.600 0.009 0.000 1.164 355 S CA -0.809 57.412 58.200 0.034 0.000 1.154 355 S CB -0.178 63.073 63.200 0.084 0.000 0.875 355 S HN 0.012 nan 8.310 nan 0.000 0.482 356 L N 1.886 123.108 121.223 -0.003 0.000 2.352 356 L HA 0.585 4.925 4.340 0.000 0.000 0.269 356 L C 1.361 178.277 176.870 0.077 0.000 1.034 356 L CA -1.470 53.370 54.840 -0.001 0.000 0.806 356 L CB 1.249 43.294 42.059 -0.022 0.000 1.244 356 L HN 0.413 nan 8.230 nan 0.000 0.447 357 R N 1.010 121.560 120.500 0.083 0.000 2.116 357 R HA -0.054 4.286 4.340 0.000 0.000 0.083 357 R C 1.175 177.579 176.300 0.174 0.000 0.468 357 R CA -0.193 55.977 56.100 0.117 0.000 1.940 357 R CB -0.237 30.119 30.300 0.094 0.000 0.461 357 R HN 0.349 nan 8.270 nan 0.000 0.712 358 K N 0.120 120.629 120.400 0.182 0.000 2.607 358 K HA -0.210 4.110 4.320 0.000 0.000 0.175 358 K C -0.790 175.786 176.600 -0.041 0.000 0.668 358 K CA 2.326 58.659 56.287 0.076 0.000 0.843 358 K CB -1.424 31.127 32.500 0.085 0.000 0.259 358 K HN 0.723 nan 8.250 nan 0.000 1.064 359 P HA 0.073 nan 4.420 nan 0.000 0.267 359 P C 1.306 178.464 177.300 -0.236 0.000 1.289 359 P CA 0.479 63.416 63.100 -0.272 0.000 0.866 359 P CB 0.061 31.540 31.700 -0.369 0.000 1.309 360 F N 1.747 121.650 119.950 -0.078 0.000 2.126 360 F HA -0.040 4.487 4.527 0.000 0.000 0.299 360 F C 2.495 178.318 175.800 0.039 0.000 1.096 360 F CA 1.859 59.822 58.000 -0.062 0.000 1.255 360 F CB -1.810 37.117 39.000 -0.123 0.000 0.997 360 F HN -0.005 nan 8.300 nan 0.000 0.479 361 G N -0.944 107.967 108.800 0.185 0.000 2.990 361 G HA2 -0.061 3.899 3.960 0.000 0.000 0.206 361 G HA3 -0.061 3.899 3.960 0.000 0.000 0.206 361 G C 0.512 175.477 174.900 0.109 0.000 1.169 361 G CA 0.564 45.734 45.100 0.117 0.000 0.819 361 G HN 0.346 nan 8.290 nan 0.000 0.517 362 D N -1.253 119.225 120.400 0.130 0.000 2.516 362 D HA 0.036 4.676 4.640 0.000 0.000 0.241 362 D C 1.069 177.450 176.300 0.136 0.000 1.246 362 D CA -0.539 53.520 54.000 0.099 0.000 0.808 362 D CB 0.081 40.908 40.800 0.045 0.000 1.147 362 D HN 0.245 nan 8.370 nan 0.000 0.527 363 F N 1.708 121.679 119.950 0.035 0.000 2.053 363 F HA -0.062 4.465 4.527 0.000 0.000 0.292 363 F C 2.064 177.918 175.800 0.090 0.000 1.125 363 F CA 1.319 59.356 58.000 0.062 0.000 1.193 363 F CB 0.040 39.114 39.000 0.124 0.000 0.996 363 F HN -0.238 nan 8.300 nan 0.000 0.470 364 M N 0.165 119.875 119.600 0.184 0.000 2.254 364 M HA -0.105 4.376 4.480 0.000 0.000 0.265 364 M C 2.063 178.428 176.300 0.107 0.000 1.066 364 M CA 1.194 56.523 55.300 0.048 0.000 1.123 364 M CB -1.082 31.668 32.600 0.249 0.000 1.388 364 M HN 0.227 nan 8.290 nan 0.000 0.425 365 E N 1.005 121.323 120.200 0.196 0.000 2.108 365 E HA -0.189 4.161 4.350 0.000 0.000 0.203 365 E C -0.963 175.723 176.600 0.142 0.000 1.022 365 E CA 2.135 58.666 56.400 0.217 0.000 0.823 365 E CB -1.399 28.374 29.700 0.122 0.000 0.744 365 E HN 0.233 nan 8.360 nan 0.000 0.456 366 P HA -0.166 nan 4.420 nan 0.000 0.215 366 P C 0.921 178.198 177.300 -0.038 0.000 1.153 366 P CA 1.889 64.972 63.100 -0.029 0.000 0.853 366 P CB -0.046 31.584 31.700 -0.116 0.000 0.788 367 K N -1.236 119.069 120.400 -0.158 0.000 2.097 367 K HA -0.100 4.220 4.320 0.000 0.000 0.206 367 K C 2.020 178.590 176.600 -0.051 0.000 1.049 367 K CA 1.356 57.525 56.287 -0.196 0.000 0.933 367 K CB -1.379 30.894 32.500 -0.378 0.000 0.717 367 K HN 0.214 nan 8.250 nan 0.000 0.442 368 F N 2.223 122.186 119.950 0.021 0.000 2.171 368 F HA -0.113 4.414 4.527 0.001 0.000 0.300 368 F C 2.311 178.145 175.800 0.056 0.000 1.090 368 F CA 1.234 59.260 58.000 0.043 0.000 1.293 368 F CB -0.339 38.678 39.000 0.028 0.000 1.013 368 F HN 0.155 nan 8.300 nan 0.000 0.486 369 E N -0.908 119.430 120.200 0.230 0.000 2.110 369 E HA -0.257 4.093 4.350 0.000 0.000 0.193 369 E C 2.047 178.738 176.600 0.152 0.000 0.988 369 E CA 1.429 57.924 56.400 0.157 0.000 0.804 369 E CB -0.420 29.351 29.700 0.119 0.000 0.745 369 E HN 0.437 nan 8.360 nan 0.000 0.458 370 F N 1.202 121.165 119.950 0.021 0.000 2.163 370 F HA -0.010 4.517 4.527 0.000 0.000 0.297 370 F C 2.178 178.021 175.800 0.071 0.000 1.094 370 F CA 1.144 59.155 58.000 0.019 0.000 1.290 370 F CB -0.230 38.738 39.000 -0.054 0.000 1.017 370 F HN -0.075 nan 8.300 nan 0.000 0.483 371 A N 0.095 122.919 122.820 0.007 0.000 1.877 371 A HA -0.134 4.187 4.320 0.000 0.000 0.216 371 A C 2.324 179.894 177.584 -0.023 0.000 1.186 371 A CA 1.924 53.943 52.037 -0.029 0.000 0.620 371 A CB -1.444 17.595 19.000 0.066 0.000 0.822 371 A HN 0.268 nan 8.150 nan 0.000 0.443 372 V N 0.202 120.135 119.914 0.032 0.000 2.278 372 V HA -0.348 3.773 4.120 0.000 0.000 0.251 372 V C 2.549 178.621 176.094 -0.038 0.000 1.062 372 V CA 2.611 64.928 62.300 0.029 0.000 1.038 372 V CB -0.618 31.241 31.823 0.060 0.000 0.646 372 V HN 0.580 nan 8.190 nan 0.000 0.447 373 K N -1.439 118.907 120.400 -0.089 0.000 2.062 373 K HA -0.111 4.209 4.320 0.000 0.000 0.205 373 K C 2.097 178.589 176.600 -0.180 0.000 1.051 373 K CA 1.490 57.704 56.287 -0.122 0.000 0.941 373 K CB -0.288 32.148 32.500 -0.106 0.000 0.719 373 K HN 0.419 nan 8.250 nan 0.000 0.440 374 F N 2.836 122.493 119.950 -0.489 0.000 2.134 374 F HA -0.152 4.375 4.527 0.000 0.000 0.299 374 F C 1.677 177.320 175.800 -0.262 0.000 1.097 374 F CA 1.352 59.067 58.000 -0.474 0.000 1.264 374 F CB -0.076 38.483 39.000 -0.734 0.000 1.001 374 F HN 0.029 nan 8.300 nan 0.000 0.479 375 N N 0.581 119.243 118.700 -0.062 0.000 2.453 375 N HA -0.071 4.669 4.740 0.000 0.000 0.183 375 N C 1.908 177.333 175.510 -0.142 0.000 1.041 375 N CA 0.947 53.952 53.050 -0.074 0.000 0.900 375 N CB -0.544 37.956 38.487 0.022 0.000 0.961 375 N HN 0.384 nan 8.380 nan 0.000 0.443 376 A N 0.997 123.723 122.820 -0.156 0.000 2.019 376 A HA -0.056 4.264 4.320 0.000 0.000 0.219 376 A C 2.125 179.589 177.584 -0.201 0.000 1.164 376 A CA 0.773 52.724 52.037 -0.144 0.000 0.644 376 A CB -0.560 18.365 19.000 -0.125 0.000 0.805 376 A HN 0.246 nan 8.150 nan 0.000 0.449 377 L N -0.866 120.170 121.223 -0.311 0.000 2.465 377 L HA -0.069 4.272 4.340 0.000 0.000 0.224 377 L C 0.352 177.005 176.870 -0.361 0.000 1.145 377 L CA 0.650 55.264 54.840 -0.377 0.000 0.834 377 L CB -0.753 40.970 42.059 -0.560 0.000 0.944 377 L HN 0.469 nan 8.230 nan 0.000 0.451 378 E N 0.580 120.617 120.200 -0.272 0.000 2.403 378 E HA -0.229 4.121 4.350 0.000 0.000 0.241 378 E C -0.061 176.415 176.600 -0.208 0.000 1.201 378 E CA 0.153 56.440 56.400 -0.189 0.000 0.721 378 E CB -1.762 27.856 29.700 -0.138 0.000 1.245 378 E HN 0.495 nan 8.360 nan 0.000 0.392 379 L N 0.815 121.880 121.223 -0.264 0.000 2.472 379 L HA 0.174 4.514 4.340 0.000 0.000 0.260 379 L C 0.927 177.795 176.870 -0.004 0.000 1.209 379 L CA 0.197 54.931 54.840 -0.177 0.000 0.817 379 L CB 0.248 42.157 42.059 -0.249 0.000 1.106 379 L HN 0.133 nan 8.230 nan 0.000 0.479 380 D N -2.198 118.245 120.400 0.072 0.000 2.553 380 D HA 0.165 4.805 4.640 0.000 0.000 0.249 380 D C 0.178 176.500 176.300 0.037 0.000 1.062 380 D CA -0.670 53.368 54.000 0.063 0.000 1.085 380 D CB 0.729 41.560 40.800 0.052 0.000 1.350 380 D HN 0.378 nan 8.370 nan 0.000 0.575 381 D N -0.157 120.279 120.400 0.060 0.000 2.172 381 D HA -0.175 4.465 4.640 0.000 0.000 0.196 381 D C 1.707 177.936 176.300 -0.118 0.000 0.999 381 D CA 1.401 55.388 54.000 -0.022 0.000 0.856 381 D CB -0.124 40.830 40.800 0.256 0.000 0.934 381 D HN 0.332 nan 8.370 nan 0.000 0.453 382 S N 0.952 116.592 115.700 -0.099 0.000 2.370 382 S HA -0.144 4.326 4.470 0.000 0.000 0.226 382 S C 1.475 176.035 174.600 -0.066 0.000 1.033 382 S CA 1.153 59.228 58.200 -0.209 0.000 1.011 382 S CB -0.106 62.864 63.200 -0.382 0.000 0.852 382 S HN 0.295 nan 8.310 nan 0.000 0.457 383 D N 1.331 121.718 120.400 -0.022 0.000 2.137 383 D HA 0.047 4.687 4.640 0.000 0.000 0.202 383 D C 1.997 178.352 176.300 0.092 0.000 0.970 383 D CA 0.584 54.616 54.000 0.053 0.000 0.837 383 D CB -0.429 40.423 40.800 0.086 0.000 0.981 383 D HN 0.305 nan 8.370 nan 0.000 0.475 384 L N 1.147 122.397 121.223 0.045 0.000 2.046 384 L HA -0.160 4.180 4.340 0.000 0.000 0.208 384 L C 2.660 179.573 176.870 0.072 0.000 1.077 384 L CA 1.044 55.963 54.840 0.131 0.000 0.747 384 L CB -0.486 41.636 42.059 0.105 0.000 0.896 384 L HN -0.021 nan 8.230 nan 0.000 0.432 385 A N 0.659 123.341 122.820 -0.228 0.000 1.873 385 A HA -0.230 4.090 4.320 0.000 0.000 0.218 385 A C 2.176 179.917 177.584 0.261 0.000 1.193 385 A CA 1.897 53.886 52.037 -0.081 0.000 0.629 385 A CB -0.740 18.193 19.000 -0.112 0.000 0.826 385 A HN 0.389 nan 8.150 nan 0.000 0.447 386 I N -2.034 118.674 120.570 0.229 0.000 2.252 386 I HA -0.202 3.969 4.170 0.000 0.000 0.245 386 I C 2.371 178.682 176.117 0.324 0.000 1.102 386 I CA 1.435 62.896 61.300 0.267 0.000 1.385 386 I CB -0.429 37.699 38.000 0.213 0.000 1.064 386 I HN 0.407 nan 8.210 nan 0.000 0.414 387 F N 2.099 122.152 119.950 0.171 0.000 2.134 387 F HA -0.224 4.303 4.527 0.000 0.000 0.299 387 F C 2.354 178.267 175.800 0.188 0.000 1.097 387 F CA 1.455 59.567 58.000 0.186 0.000 1.264 387 F CB -0.245 38.874 39.000 0.197 0.000 1.001 387 F HN -0.110 nan 8.300 nan 0.000 0.479 388 I N 0.839 121.483 120.570 0.123 0.000 2.163 388 I HA -0.305 3.866 4.170 0.000 0.000 0.243 388 I C 2.769 178.949 176.117 0.105 0.000 1.085 388 I CA 1.511 62.830 61.300 0.032 0.000 1.347 388 I CB -2.182 35.917 38.000 0.165 0.000 1.044 388 I HN 0.230 nan 8.210 nan 0.000 0.408 389 A N 0.737 123.707 122.820 0.251 0.000 1.908 389 A HA -0.168 4.152 4.320 0.000 0.000 0.218 389 A C 2.592 180.238 177.584 0.102 0.000 1.181 389 A CA 2.062 54.212 52.037 0.189 0.000 0.627 389 A CB -1.046 18.077 19.000 0.205 0.000 0.818 389 A HN 0.246 nan 8.150 nan 0.000 0.445 390 V N 0.399 120.369 119.914 0.094 0.000 2.233 390 V HA -0.326 3.794 4.120 0.000 0.000 0.247 390 V C 2.438 178.532 176.094 -0.000 0.000 1.050 390 V CA 2.223 64.568 62.300 0.075 0.000 1.010 390 V CB -0.744 31.158 31.823 0.132 0.000 0.637 390 V HN 0.604 nan 8.190 nan 0.000 0.444 391 I N -0.376 120.112 120.570 -0.137 0.000 2.181 391 I HA -0.348 3.822 4.170 0.000 0.000 0.247 391 I C 2.276 178.376 176.117 -0.027 0.000 1.081 391 I CA 2.075 63.286 61.300 -0.148 0.000 1.340 391 I CB -0.418 37.408 38.000 -0.290 0.000 1.036 391 I HN 0.304 nan 8.210 nan 0.000 0.417 392 I N 0.073 120.649 120.570 0.010 0.000 2.202 392 I HA -0.232 3.939 4.170 0.000 0.000 0.242 392 I C 1.217 177.405 176.117 0.119 0.000 1.091 392 I CA 0.824 62.163 61.300 0.065 0.000 1.368 392 I CB -0.209 37.810 38.000 0.032 0.000 1.058 392 I HN 0.140 nan 8.210 nan 0.000 0.410 393 L N 2.132 123.424 121.223 0.115 0.000 2.803 393 L HA 0.122 4.463 4.340 0.000 0.000 0.241 393 L C 0.062 176.984 176.870 0.087 0.000 1.404 393 L CA 0.655 55.573 54.840 0.130 0.000 1.211 393 L CB -1.497 40.641 42.059 0.132 0.000 1.585 393 L HN 0.092 nan 8.230 nan 0.000 0.430 394 S N 0.057 115.802 115.700 0.074 0.000 2.422 394 S HA 0.356 4.826 4.470 0.000 0.000 0.298 394 S C 1.355 175.975 174.600 0.034 0.000 1.118 394 S CA -0.434 57.795 58.200 0.047 0.000 1.083 394 S CB 1.652 64.873 63.200 0.036 0.000 0.971 394 S HN 0.599 nan 8.310 nan 0.000 0.478 395 G N 1.675 110.490 108.800 0.025 0.000 2.848 395 G HA2 -0.075 3.886 3.960 0.000 0.000 0.208 395 G HA3 -0.075 3.886 3.960 0.000 0.000 0.208 395 G C 0.767 175.658 174.900 -0.014 0.000 1.152 395 G CA 0.005 45.111 45.100 0.009 0.000 0.789 395 G HN 0.798 nan 8.290 nan 0.000 0.531 396 D N -0.031 120.354 120.400 -0.024 0.000 2.349 396 D HA 0.021 4.662 4.640 0.000 0.000 0.214 396 D C 0.387 176.624 176.300 -0.105 0.000 1.063 396 D CA -0.420 53.550 54.000 -0.050 0.000 0.847 396 D CB 0.290 41.068 40.800 -0.036 0.000 0.933 396 D HN -0.060 nan 8.370 nan 0.000 0.513 397 R N 2.652 123.080 120.500 -0.120 0.000 2.538 397 R HA 0.142 4.483 4.340 0.000 0.000 0.282 397 R C -2.056 174.069 176.300 -0.293 0.000 1.009 397 R CA -1.329 54.612 56.100 -0.264 0.000 1.063 397 R CB -0.662 29.542 30.300 -0.161 0.000 0.945 397 R HN 0.226 nan 8.270 nan 0.000 0.414 398 P HA 0.058 nan 4.420 nan 0.000 0.271 398 P C 0.491 177.690 177.300 -0.168 0.000 1.216 398 P CA 0.255 63.189 63.100 -0.277 0.000 0.771 398 P CB 0.786 32.316 31.700 -0.283 0.000 0.864 399 G N 2.142 110.897 108.800 -0.074 0.000 2.175 399 G HA2 -0.206 3.755 3.960 0.000 0.000 0.244 399 G HA3 -0.206 3.755 3.960 0.000 0.000 0.244 399 G C 0.060 174.954 174.900 -0.010 0.000 0.982 399 G CA -0.379 44.710 45.100 -0.018 0.000 0.641 399 G HN 0.471 nan 8.290 nan 0.000 0.527 400 L N 0.779 121.986 121.223 -0.026 0.000 2.499 400 L HA 0.253 4.593 4.340 0.000 0.000 0.273 400 L C 2.067 178.929 176.870 -0.013 0.000 1.195 400 L CA -0.312 54.519 54.840 -0.014 0.000 0.882 400 L CB 0.581 42.629 42.059 -0.019 0.000 1.133 400 L HN 0.106 nan 8.230 nan 0.000 0.483 401 L N 2.213 123.430 121.223 -0.011 0.000 2.127 401 L HA 0.030 4.370 4.340 0.000 0.000 0.203 401 L C 0.815 177.676 176.870 -0.014 0.000 1.080 401 L CA 0.800 55.633 54.840 -0.012 0.000 0.768 401 L CB -0.115 41.937 42.059 -0.012 0.000 0.924 401 L HN 0.654 nan 8.230 nan 0.000 0.444 402 N N -0.724 117.966 118.700 -0.018 0.000 2.716 402 N HA 0.156 4.896 4.740 0.000 0.000 0.253 402 N C 0.292 175.793 175.510 -0.016 0.000 1.170 402 N CA -0.109 52.931 53.050 -0.017 0.000 0.807 402 N CB 1.343 39.817 38.487 -0.022 0.000 1.183 402 N HN -0.217 nan 8.380 nan 0.000 0.524 403 V N 2.867 122.775 119.914 -0.010 0.000 2.515 403 V HA -0.157 3.964 4.120 0.000 0.000 0.250 403 V C 2.392 178.487 176.094 0.001 0.000 1.058 403 V CA 1.440 63.737 62.300 -0.005 0.000 1.064 403 V CB -0.438 31.383 31.823 -0.005 0.000 0.675 403 V HN 0.603 nan 8.190 nan 0.000 0.461 404 K N 0.737 121.137 120.400 -0.001 0.000 2.020 404 K HA -0.216 4.104 4.320 0.000 0.000 0.212 404 K C -0.170 176.433 176.600 0.006 0.000 1.050 404 K CA 2.216 58.505 56.287 0.004 0.000 0.929 404 K CB -1.159 31.342 32.500 0.001 0.000 0.714 404 K HN 0.397 nan 8.250 nan 0.000 0.443 405 P HA -0.160 nan 4.420 nan 0.000 0.215 405 P C 1.112 178.419 177.300 0.011 0.000 1.153 405 P CA 1.447 64.546 63.100 -0.001 0.000 0.853 405 P CB -0.019 31.670 31.700 -0.018 0.000 0.788 406 I N -0.353 120.225 120.570 0.012 0.000 2.179 406 I HA -0.237 3.933 4.170 0.000 0.000 0.242 406 I C 2.242 178.387 176.117 0.046 0.000 1.088 406 I CA 1.606 62.927 61.300 0.035 0.000 1.357 406 I CB -0.778 37.240 38.000 0.031 0.000 1.051 406 I HN 0.003 nan 8.210 nan 0.000 0.409 407 E N 0.745 120.967 120.200 0.036 0.000 2.106 407 E HA -0.206 4.144 4.350 0.000 0.000 0.192 407 E C 1.664 178.291 176.600 0.045 0.000 0.984 407 E CA 1.149 57.574 56.400 0.041 0.000 0.806 407 E CB -0.136 29.583 29.700 0.032 0.000 0.750 407 E HN 0.463 nan 8.360 nan 0.000 0.458 408 D N 0.969 121.390 120.400 0.036 0.000 2.104 408 D HA -0.147 4.493 4.640 0.000 0.000 0.194 408 D C 1.988 178.315 176.300 0.044 0.000 0.994 408 D CA 0.935 54.956 54.000 0.034 0.000 0.830 408 D CB -0.176 40.638 40.800 0.024 0.000 0.959 408 D HN 0.194 nan 8.370 nan 0.000 0.452 409 I N 0.449 121.049 120.570 0.051 0.000 2.163 409 I HA -0.244 3.926 4.170 0.000 0.000 0.240 409 I C 2.556 178.720 176.117 0.079 0.000 1.081 409 I CA 0.931 62.270 61.300 0.065 0.000 1.353 409 I CB -0.372 37.677 38.000 0.081 0.000 1.054 409 I HN -0.000 nan 8.210 nan 0.000 0.407 410 Q N 0.714 120.565 119.800 0.085 0.000 2.234 410 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 410 Q C 1.594 177.656 176.000 0.104 0.000 0.980 410 Q CA 2.014 57.876 55.803 0.098 0.000 0.869 410 Q CB -0.051 28.742 28.738 0.091 0.000 0.912 410 Q HN 0.481 nan 8.270 nan 0.000 0.436 411 D N -0.330 120.121 120.400 0.084 0.000 2.097 411 D HA -0.138 4.503 4.640 0.000 0.000 0.197 411 D C 1.530 177.878 176.300 0.079 0.000 0.984 411 D CA 1.243 55.293 54.000 0.083 0.000 0.826 411 D CB 0.129 40.965 40.800 0.061 0.000 0.973 411 D HN 0.249 nan 8.370 nan 0.000 0.460 412 N N -0.065 118.674 118.700 0.066 0.000 2.331 412 N HA -0.071 4.669 4.740 0.000 0.000 0.180 412 N C 1.901 177.454 175.510 0.071 0.000 1.019 412 N CA 0.387 53.470 53.050 0.055 0.000 0.881 412 N CB -0.039 38.474 38.487 0.044 0.000 0.972 412 N HN 0.323 nan 8.380 nan 0.000 0.435 413 L N 0.704 121.985 121.223 0.097 0.000 2.027 413 L HA -0.076 4.264 4.340 0.000 0.000 0.206 413 L C 2.267 179.229 176.870 0.152 0.000 1.074 413 L CA 0.813 55.728 54.840 0.125 0.000 0.745 413 L CB -0.485 41.658 42.059 0.140 0.000 0.898 413 L HN 0.070 nan 8.230 nan 0.000 0.433 414 L N -0.665 120.668 121.223 0.183 0.000 2.079 414 L HA -0.257 4.083 4.340 0.000 0.000 0.210 414 L C 2.743 179.661 176.870 0.080 0.000 1.081 414 L CA 1.361 56.367 54.840 0.277 0.000 0.752 414 L CB -0.501 41.766 42.059 0.347 0.000 0.896 414 L HN 0.353 nan 8.230 nan 0.000 0.433 415 Q N -0.438 119.379 119.800 0.028 0.000 2.046 415 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 415 Q C 2.487 178.436 176.000 -0.085 0.000 0.975 415 Q CA 1.535 57.299 55.803 -0.066 0.000 0.836 415 Q CB -0.304 28.423 28.738 -0.018 0.000 0.896 415 Q HN 0.571 nan 8.270 nan 0.000 0.428 416 A N 1.041 123.856 122.820 -0.009 0.000 1.902 416 A HA -0.190 4.130 4.320 0.000 0.000 0.217 416 A C 2.061 179.643 177.584 -0.003 0.000 1.181 416 A CA 1.271 53.312 52.037 0.007 0.000 0.623 416 A CB -0.644 18.391 19.000 0.057 0.000 0.818 416 A HN 0.335 nan 8.150 nan 0.000 0.443 417 L N 0.118 121.363 121.223 0.038 0.000 2.046 417 L HA -0.130 4.210 4.340 0.000 0.000 0.208 417 L C 2.232 179.049 176.870 -0.088 0.000 1.077 417 L CA 2.655 57.547 54.840 0.086 0.000 0.747 417 L CB -0.818 41.423 42.059 0.303 0.000 0.896 417 L HN 0.626 nan 8.230 nan 0.000 0.432 418 E N -0.786 119.129 120.200 -0.474 0.000 2.023 418 E HA -0.282 4.068 4.350 0.000 0.000 0.196 418 E C 2.215 178.614 176.600 -0.334 0.000 1.003 418 E CA 1.703 57.594 56.400 -0.847 0.000 0.809 418 E CB -0.344 28.613 29.700 -1.238 0.000 0.755 418 E HN 0.393 nan 8.360 nan 0.000 0.449 419 L N 1.557 122.641 121.223 -0.230 0.000 1.990 419 L HA -0.269 4.071 4.340 0.000 0.000 0.213 419 L C 2.511 179.329 176.870 -0.086 0.000 1.072 419 L CA 2.401 57.165 54.840 -0.127 0.000 0.755 419 L CB -1.126 40.880 42.059 -0.089 0.000 0.889 419 L HN 0.240 nan 8.230 nan 0.000 0.432 420 Q N -0.216 119.544 119.800 -0.065 0.000 2.096 420 Q HA -0.241 4.100 4.340 0.000 0.000 0.208 420 Q C 2.092 178.075 176.000 -0.028 0.000 0.993 420 Q CA 2.606 58.385 55.803 -0.040 0.000 0.862 420 Q CB -0.737 27.999 28.738 -0.002 0.000 0.915 420 Q HN 0.664 nan 8.270 nan 0.000 0.416 421 L N -0.416 120.815 121.223 0.014 0.000 2.156 421 L HA -0.101 4.240 4.340 0.000 0.000 0.208 421 L C 2.417 179.325 176.870 0.064 0.000 1.095 421 L CA 1.192 56.098 54.840 0.110 0.000 0.770 421 L CB -0.350 41.786 42.059 0.128 0.000 0.914 421 L HN 0.195 nan 8.230 nan 0.000 0.439 422 K N 0.143 120.537 120.400 -0.010 0.000 2.103 422 K HA -0.075 4.245 4.320 0.000 0.000 0.204 422 K C 2.044 178.625 176.600 -0.032 0.000 1.052 422 K CA 1.039 57.315 56.287 -0.018 0.000 0.945 422 K CB 0.039 32.511 32.500 -0.047 0.000 0.722 422 K HN 0.261 nan 8.250 nan 0.000 0.443 423 L N 0.067 121.256 121.223 -0.057 0.000 2.168 423 L HA -0.053 4.288 4.340 0.000 0.000 0.203 423 L C 2.231 179.026 176.870 -0.126 0.000 1.078 423 L CA 0.861 55.655 54.840 -0.077 0.000 0.780 423 L CB -0.442 41.571 42.059 -0.076 0.000 0.939 423 L HN 0.254 nan 8.230 nan 0.000 0.451 424 N N -0.804 117.781 118.700 -0.191 0.000 2.142 424 N HA -0.132 4.608 4.740 0.000 0.000 0.186 424 N C 0.436 175.623 175.510 -0.539 0.000 1.023 424 N CA 0.700 53.509 53.050 -0.401 0.000 0.852 424 N CB 0.288 38.449 38.487 -0.543 0.000 0.998 424 N HN 0.356 nan 8.380 nan 0.000 0.424 425 H N -0.750 118.290 119.070 -0.050 0.000 2.355 425 H HA 0.218 4.774 4.556 0.001 0.000 0.232 425 H C -1.969 173.336 175.328 -0.038 0.000 1.422 425 H CA -1.493 54.527 56.048 -0.046 0.000 1.261 425 H CB 1.318 31.049 29.762 -0.053 0.000 1.595 425 H HN 0.306 nan 8.280 nan 0.000 0.529 426 P HA -0.249 nan 4.420 nan 0.000 0.216 426 P C 1.545 178.859 177.300 0.022 0.000 1.154 426 P CA 1.763 64.870 63.100 0.011 0.000 0.865 426 P CB 0.361 32.054 31.700 -0.011 0.000 0.789 427 E N -0.778 119.439 120.200 0.028 0.000 2.110 427 E HA -0.077 4.273 4.350 0.000 0.000 0.193 427 E C 0.314 176.924 176.600 0.016 0.000 0.988 427 E CA 0.751 57.162 56.400 0.019 0.000 0.804 427 E CB -0.985 28.726 29.700 0.019 0.000 0.745 427 E HN 0.048 nan 8.360 nan 0.000 0.458 428 S N 1.404 117.123 115.700 0.032 0.000 2.437 428 S HA 0.118 4.588 4.470 0.000 0.000 0.304 428 S C -0.240 174.362 174.600 0.003 0.000 1.167 428 S CA -0.408 57.791 58.200 -0.003 0.000 1.106 428 S CB 0.773 63.953 63.200 -0.033 0.000 1.099 428 S HN 0.238 nan 8.310 nan 0.000 0.524 429 S N 3.180 118.877 115.700 -0.006 0.000 2.528 429 S HA 0.095 4.565 4.470 0.000 0.000 0.277 429 S C 0.601 175.204 174.600 0.004 0.000 1.297 429 S CA -0.269 57.932 58.200 0.003 0.000 1.052 429 S CB 0.088 63.287 63.200 -0.001 0.000 0.917 429 S HN 0.659 nan 8.310 nan 0.000 0.492 430 Q N 1.621 121.437 119.800 0.027 0.000 2.461 430 Q HA -0.204 4.137 4.340 0.000 0.000 0.273 430 Q C 0.544 176.561 176.000 0.029 0.000 1.163 430 Q CA 0.574 56.403 55.803 0.043 0.000 0.929 430 Q CB -1.960 26.791 28.738 0.022 0.000 1.334 430 Q HN 0.793 nan 8.270 nan 0.000 0.499 431 L N -0.757 120.481 121.223 0.026 0.000 2.017 431 L HA -0.102 4.239 4.340 0.000 0.000 0.208 431 L C 1.853 178.740 176.870 0.028 0.000 1.073 431 L CA 2.224 57.049 54.840 -0.025 0.000 0.745 431 L CB -0.548 41.475 42.059 -0.061 0.000 0.894 431 L HN 0.367 nan 8.230 nan 0.000 0.432 432 F N 0.701 120.616 119.950 -0.057 0.000 2.063 432 F HA -0.334 4.193 4.527 0.001 0.000 0.298 432 F C 2.351 178.135 175.800 -0.026 0.000 1.109 432 F CA 1.859 59.839 58.000 -0.033 0.000 1.212 432 F CB -1.097 37.904 39.000 0.001 0.000 0.973 432 F HN 0.185 nan 8.300 nan 0.000 0.480 433 A N 0.175 122.953 122.820 -0.069 0.000 1.892 433 A HA -0.266 4.054 4.320 0.000 0.000 0.218 433 A C 2.285 179.781 177.584 -0.146 0.000 1.188 433 A CA 2.245 54.185 52.037 -0.161 0.000 0.631 433 A CB -0.827 18.149 19.000 -0.040 0.000 0.822 433 A HN 0.522 nan 8.150 nan 0.000 0.447 434 K N -0.975 119.362 120.400 -0.105 0.000 2.097 434 K HA -0.103 4.217 4.320 0.000 0.000 0.206 434 K C 1.903 178.420 176.600 -0.139 0.000 1.049 434 K CA 1.295 57.517 56.287 -0.108 0.000 0.933 434 K CB -0.355 32.077 32.500 -0.114 0.000 0.717 434 K HN 0.400 nan 8.250 nan 0.000 0.442 435 L N 1.454 122.558 121.223 -0.198 0.000 2.056 435 L HA -0.116 4.224 4.340 0.000 0.000 0.207 435 L C 1.791 178.591 176.870 -0.118 0.000 1.078 435 L CA 1.543 56.222 54.840 -0.268 0.000 0.749 435 L CB -0.359 41.471 42.059 -0.382 0.000 0.901 435 L HN 0.115 nan 8.230 nan 0.000 0.433 436 L N -1.055 120.086 121.223 -0.137 0.000 2.131 436 L HA -0.206 4.134 4.340 0.000 0.000 0.210 436 L C 2.561 179.449 176.870 0.029 0.000 1.092 436 L CA 1.102 55.919 54.840 -0.039 0.000 0.759 436 L CB -0.602 41.325 42.059 -0.220 0.000 0.903 436 L HN 0.409 nan 8.230 nan 0.000 0.435 437 Q N -0.127 119.669 119.800 -0.006 0.000 2.224 437 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 437 Q C 1.882 177.944 176.000 0.104 0.000 0.970 437 Q CA 0.788 56.610 55.803 0.031 0.000 0.865 437 Q CB 0.147 28.885 28.738 0.000 0.000 0.922 437 Q HN 0.316 nan 8.270 nan 0.000 0.445 438 K N 0.236 120.727 120.400 0.152 0.000 2.442 438 K HA -0.043 4.277 4.320 0.000 0.000 0.198 438 K C 1.561 178.393 176.600 0.388 0.000 1.042 438 K CA 0.759 57.230 56.287 0.306 0.000 0.958 438 K CB -0.084 32.653 32.500 0.394 0.000 0.766 438 K HN 0.331 nan 8.250 nan 0.000 0.474 439 M N 0.263 120.042 119.600 0.299 0.000 2.374 439 M HA -0.102 4.378 4.480 0.000 0.000 0.264 439 M C 1.628 178.010 176.300 0.136 0.000 1.067 439 M CA 1.200 56.645 55.300 0.242 0.000 1.103 439 M CB -0.221 32.502 32.600 0.205 0.000 1.402 439 M HN 0.010 nan 8.290 nan 0.000 0.444 440 T N 0.109 114.737 114.554 0.125 0.000 2.857 440 T HA -0.097 4.253 4.350 0.000 0.000 0.266 440 T C 0.957 175.697 174.700 0.067 0.000 1.048 440 T CA 1.496 63.643 62.100 0.077 0.000 1.139 440 T CB -0.241 68.667 68.868 0.066 0.000 0.874 440 T HN 0.406 nan 8.240 nan 0.000 0.455 441 D N 1.031 121.505 120.400 0.122 0.000 2.149 441 D HA 0.076 4.716 4.640 0.000 0.000 0.201 441 D C 1.990 178.246 176.300 -0.073 0.000 0.972 441 D CA 0.333 54.395 54.000 0.104 0.000 0.835 441 D CB -0.309 40.667 40.800 0.293 0.000 0.966 441 D HN 0.187 nan 8.370 nan 0.000 0.476 442 L N 0.585 121.724 121.223 -0.140 0.000 2.079 442 L HA -0.179 4.161 4.340 0.000 0.000 0.210 442 L C 2.295 179.037 176.870 -0.213 0.000 1.081 442 L CA 1.161 55.754 54.840 -0.412 0.000 0.752 442 L CB -0.039 41.877 42.059 -0.238 0.000 0.896 442 L HN 0.075 nan 8.230 nan 0.000 0.433 443 R N -0.488 119.960 120.500 -0.086 0.000 2.073 443 R HA -0.130 4.210 4.340 0.000 0.000 0.229 443 R C 2.053 178.317 176.300 -0.062 0.000 1.120 443 R CA 1.076 57.148 56.100 -0.048 0.000 0.967 443 R CB -0.620 29.674 30.300 -0.010 0.000 0.862 443 R HN 0.560 nan 8.270 nan 0.000 0.436 444 Q N 0.357 120.120 119.800 -0.062 0.000 2.061 444 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 444 Q C 2.136 178.075 176.000 -0.102 0.000 0.984 444 Q CA 1.128 56.895 55.803 -0.060 0.000 0.846 444 Q CB -0.147 28.568 28.738 -0.038 0.000 0.902 444 Q HN 0.214 nan 8.270 nan 0.000 0.421 445 I N 0.300 120.764 120.570 -0.176 0.000 2.163 445 I HA -0.237 3.934 4.170 0.000 0.000 0.243 445 I C 2.408 178.387 176.117 -0.229 0.000 1.085 445 I CA 1.200 62.334 61.300 -0.275 0.000 1.347 445 I CB -1.336 36.368 38.000 -0.492 0.000 1.044 445 I HN 0.053 nan 8.210 nan 0.000 0.408 446 V N 1.205 121.030 119.914 -0.148 0.000 2.307 446 V HA -0.274 3.847 4.120 0.000 0.000 0.245 446 V C 2.754 178.843 176.094 -0.009 0.000 1.045 446 V CA 2.398 64.683 62.300 -0.025 0.000 1.024 446 V CB -1.240 30.597 31.823 0.023 0.000 0.651 446 V HN 0.606 nan 8.190 nan 0.000 0.449 447 T N -1.380 113.155 114.554 -0.031 0.000 2.684 447 T HA -0.267 4.083 4.350 0.000 0.000 0.267 447 T C 1.674 176.356 174.700 -0.029 0.000 1.036 447 T CA 1.842 63.927 62.100 -0.025 0.000 1.148 447 T CB -0.520 68.334 68.868 -0.023 0.000 0.863 447 T HN 0.583 nan 8.240 nan 0.000 0.436 448 E N 0.470 120.645 120.200 -0.043 0.000 2.058 448 E HA -0.232 4.118 4.350 0.000 0.000 0.194 448 E C 2.166 178.739 176.600 -0.045 0.000 0.997 448 E CA 1.614 57.983 56.400 -0.051 0.000 0.801 448 E CB -0.375 29.283 29.700 -0.070 0.000 0.746 448 E HN 0.769 nan 8.360 nan 0.000 0.450 449 H N 0.816 119.807 119.070 -0.131 0.000 2.289 449 H HA -0.150 4.407 4.556 0.000 0.000 0.296 449 H C 2.000 177.340 175.328 0.020 0.000 1.091 449 H CA 2.100 58.093 56.048 -0.093 0.000 1.274 449 H CB -0.321 29.363 29.762 -0.130 0.000 1.364 449 H HN -0.051 nan 8.280 nan 0.000 0.490 450 V N 0.984 120.874 119.914 -0.040 0.000 2.392 450 V HA -0.309 3.811 4.120 0.000 0.000 0.249 450 V C 2.486 178.523 176.094 -0.096 0.000 1.059 450 V CA 2.074 64.327 62.300 -0.079 0.000 1.051 450 V CB -0.556 31.235 31.823 -0.053 0.000 0.658 450 V HN 0.537 nan 8.190 nan 0.000 0.455 451 Q N -0.747 119.006 119.800 -0.079 0.000 2.096 451 Q HA -0.163 4.178 4.340 0.000 0.000 0.204 451 Q C 2.316 178.258 176.000 -0.097 0.000 0.982 451 Q CA 1.378 57.138 55.803 -0.073 0.000 0.850 451 Q CB -0.605 28.098 28.738 -0.059 0.000 0.901 451 Q HN 0.419 nan 8.270 nan 0.000 0.422 452 L N 0.437 121.591 121.223 -0.115 0.000 2.017 452 L HA -0.149 4.191 4.340 0.000 0.000 0.208 452 L C 2.462 179.229 176.870 -0.172 0.000 1.073 452 L CA 1.327 56.090 54.840 -0.129 0.000 0.745 452 L CB -1.251 40.783 42.059 -0.042 0.000 0.894 452 L HN 0.263 nan 8.230 nan 0.000 0.432 453 L N -0.328 120.801 121.223 -0.156 0.000 2.129 453 L HA -0.274 4.066 4.340 0.000 0.000 0.212 453 L C 2.531 179.346 176.870 -0.092 0.000 1.087 453 L CA 1.444 56.223 54.840 -0.102 0.000 0.757 453 L CB -0.330 41.717 42.059 -0.021 0.000 0.896 453 L HN 0.473 nan 8.230 nan 0.000 0.434 454 Q N -1.712 118.035 119.800 -0.088 0.000 2.398 454 Q HA -0.015 4.325 4.340 0.000 0.000 0.204 454 Q C 1.719 177.662 176.000 -0.094 0.000 0.932 454 Q CA 0.728 56.488 55.803 -0.071 0.000 0.916 454 Q CB -0.260 28.447 28.738 -0.051 0.000 1.024 454 Q HN 0.201 nan 8.270 nan 0.000 0.504 455 V N 0.548 120.385 119.914 -0.127 0.000 2.599 455 V HA -0.036 4.085 4.120 0.000 0.000 0.245 455 V C 1.989 177.963 176.094 -0.200 0.000 1.046 455 V CA 0.833 63.046 62.300 -0.145 0.000 1.065 455 V CB -0.233 31.500 31.823 -0.150 0.000 0.703 455 V HN 0.477 nan 8.190 nan 0.000 0.464 456 I N 0.711 121.115 120.570 -0.277 0.000 2.756 456 I HA -0.078 4.092 4.170 0.000 0.000 0.262 456 I C 1.856 177.831 176.117 -0.237 0.000 1.225 456 I CA 1.162 62.228 61.300 -0.390 0.000 1.472 456 I CB -0.440 37.186 38.000 -0.623 0.000 1.094 456 I HN 0.253 nan 8.210 nan 0.000 0.454 457 K N 1.235 121.542 120.400 -0.155 0.000 2.585 457 K HA -0.058 4.262 4.320 0.000 0.000 0.194 457 K C 0.528 177.081 176.600 -0.078 0.000 1.037 457 K CA 0.425 56.657 56.287 -0.091 0.000 0.964 457 K CB -0.254 32.208 32.500 -0.063 0.000 0.787 457 K HN 0.237 nan 8.250 nan 0.000 0.488 458 K N 1.490 121.831 120.400 -0.097 0.000 3.129 458 K HA 0.175 4.495 4.320 0.000 0.000 0.224 458 K C -0.371 176.196 176.600 -0.055 0.000 1.249 458 K CA 0.000 56.245 56.287 -0.070 0.000 1.177 458 K CB 0.551 33.005 32.500 -0.076 0.000 1.393 458 K HN -0.066 nan 8.250 nan 0.000 0.459 459 T N -0.960 113.571 114.554 -0.039 0.000 2.868 459 T HA 0.104 4.455 4.350 0.000 0.000 0.306 459 T C 1.340 176.042 174.700 0.003 0.000 1.224 459 T CA -0.863 61.236 62.100 -0.002 0.000 1.012 459 T CB 2.034 70.924 68.868 0.037 0.000 1.221 459 T HN 0.247 nan 8.240 nan 0.000 0.499 460 E N 1.034 121.245 120.200 0.018 0.000 2.049 460 E HA -0.133 4.217 4.350 0.000 0.000 0.198 460 E C 0.535 177.146 176.600 0.019 0.000 1.007 460 E CA 1.339 57.751 56.400 0.019 0.000 0.809 460 E CB -1.057 28.661 29.700 0.030 0.000 0.749 460 E HN 0.615 nan 8.360 nan 0.000 0.450 465 L N 4.922 126.129 121.223 -0.027 0.000 2.275 465 L HA 0.476 4.816 4.340 0.000 0.000 0.288 465 L C 2.042 178.946 176.870 0.056 0.000 1.046 465 L CA -0.122 54.719 54.840 0.001 0.000 0.805 465 L CB 0.343 42.416 42.059 0.024 0.000 1.193 465 L HN 0.947 nan 8.230 nan 0.000 0.426 466 H N 4.348 123.443 119.070 0.041 0.000 2.286 466 H HA -0.234 4.322 4.556 0.000 0.000 0.284 466 H C -0.733 174.636 175.328 0.068 0.000 1.116 466 H CA 2.845 58.932 56.048 0.065 0.000 1.175 466 H CB -1.101 28.699 29.762 0.064 0.000 1.347 466 H HN 0.496 nan 8.280 nan 0.000 0.475 467 P HA -0.227 nan 4.420 nan 0.000 0.222 467 P C 1.890 179.257 177.300 0.110 0.000 1.147 467 P CA 1.705 64.875 63.100 0.116 0.000 0.958 467 P CB -0.149 31.597 31.700 0.077 0.000 0.788 468 L N -2.084 119.195 121.223 0.093 0.000 2.056 468 L HA -0.107 4.233 4.340 0.000 0.000 0.207 468 L C 2.538 179.481 176.870 0.120 0.000 1.078 468 L CA 1.608 56.493 54.840 0.075 0.000 0.749 468 L CB -1.606 40.478 42.059 0.041 0.000 0.901 468 L HN -0.023 nan 8.230 nan 0.000 0.433 469 L N -1.121 120.203 121.223 0.169 0.000 1.989 469 L HA -0.293 4.048 4.340 0.000 0.000 0.211 469 L C 2.608 179.725 176.870 0.412 0.000 1.071 469 L CA 1.583 56.595 54.840 0.288 0.000 0.749 469 L CB -0.547 41.642 42.059 0.217 0.000 0.890 469 L HN 0.399 nan 8.230 nan 0.000 0.431 470 Q N -0.147 119.875 119.800 0.371 0.000 2.217 470 Q HA -0.303 4.037 4.340 0.000 0.000 0.209 470 Q C 1.984 178.100 176.000 0.195 0.000 0.988 470 Q CA 2.028 57.999 55.803 0.280 0.000 0.878 470 Q CB 0.089 28.916 28.738 0.148 0.000 0.909 470 Q HN 0.318 nan 8.270 nan 0.000 0.424 471 E N 0.269 120.556 120.200 0.144 0.000 2.076 471 E HA -0.078 4.272 4.350 0.000 0.000 0.190 471 E C 1.725 178.335 176.600 0.016 0.000 0.979 471 E CA 1.121 57.562 56.400 0.068 0.000 0.807 471 E CB -0.135 29.590 29.700 0.043 0.000 0.761 471 E HN 0.503 nan 8.360 nan 0.000 0.454 472 I N -0.275 120.283 120.570 -0.019 0.000 2.394 472 I HA -0.177 3.993 4.170 0.000 0.000 0.251 472 I C 0.408 176.219 176.117 -0.511 0.000 1.136 472 I CA 0.703 61.827 61.300 -0.293 0.000 1.425 472 I CB -0.157 37.569 38.000 -0.455 0.000 1.079 472 I HN 0.027 nan 8.210 nan 0.000 0.425 473 Y N 0.000 120.377 120.300 0.128 0.000 2.660 473 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 473 Y CA 0.000 58.189 58.100 0.149 0.000 1.940 473 Y CB 0.000 38.620 38.460 0.267 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758