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 3adt_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGXXXXKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQXXXXE 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 0.000 176.593 176.600 -0.011 0.000 1.382 207 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 207 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 208 S N 1.856 117.549 115.700 -0.012 0.000 3.007 208 S HA 0.100 4.570 4.470 -0.000 0.000 0.312 208 S C 1.359 175.956 174.600 -0.005 0.000 1.068 208 S CA 0.516 58.711 58.200 -0.008 0.000 1.597 208 S CB -0.704 62.490 63.200 -0.009 0.000 1.495 208 S HN 0.606 nan 8.310 nan 0.000 0.612 209 A N 3.723 126.541 122.820 -0.003 0.000 2.093 209 A HA -0.206 4.114 4.320 -0.000 0.000 0.222 209 A C 1.829 179.415 177.584 0.004 0.000 1.162 209 A CA 2.130 54.168 52.037 0.001 0.000 0.655 209 A CB -0.709 18.292 19.000 0.001 0.000 0.805 209 A HN 0.826 nan 8.150 nan 0.000 0.461 210 D N -0.777 119.624 120.400 0.002 0.000 2.149 210 D HA -0.116 4.523 4.640 -0.000 0.000 0.198 210 D C 1.542 177.848 176.300 0.010 0.000 0.990 210 D CA 1.272 55.273 54.000 0.003 0.000 0.839 210 D CB -0.088 40.713 40.800 0.000 0.000 0.948 210 D HN 0.317 nan 8.370 nan 0.000 0.460 211 L N -0.299 120.929 121.223 0.009 0.000 2.209 211 L HA 0.169 4.508 4.340 -0.000 0.000 0.207 211 L C 2.340 179.224 176.870 0.023 0.000 1.094 211 L CA 0.746 55.595 54.840 0.016 0.000 0.790 211 L CB -0.570 41.490 42.059 0.002 0.000 0.932 211 L HN -0.080 nan 8.230 nan 0.000 0.447 212 R N -0.011 120.498 120.500 0.014 0.000 2.189 212 R HA -0.002 4.338 4.340 -0.000 0.000 0.223 212 R C 2.076 178.399 176.300 0.038 0.000 1.092 212 R CA 1.121 57.231 56.100 0.016 0.000 0.989 212 R CB -0.220 30.083 30.300 0.004 0.000 0.876 212 R HN 0.341 nan 8.270 nan 0.000 0.457 213 A N 0.217 123.061 122.820 0.040 0.000 1.843 213 A HA -0.056 4.263 4.320 -0.000 0.000 0.213 213 A C 1.879 179.520 177.584 0.094 0.000 1.202 213 A CA 1.004 53.075 52.037 0.056 0.000 0.607 213 A CB -0.803 18.213 19.000 0.027 0.000 0.847 213 A HN 0.327 nan 8.150 nan 0.000 0.445 214 L N 0.157 121.426 121.223 0.078 0.000 2.137 214 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 214 L C 2.485 179.461 176.870 0.176 0.000 1.085 214 L CA 2.281 57.193 54.840 0.120 0.000 0.760 214 L CB -0.727 41.383 42.059 0.085 0.000 0.893 214 L HN 0.378 nan 8.230 nan 0.000 0.434 215 A N -0.411 122.488 122.820 0.132 0.000 1.855 215 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 215 A C 2.360 180.054 177.584 0.184 0.000 1.191 215 A CA 1.876 53.995 52.037 0.135 0.000 0.613 215 A CB -0.678 18.365 19.000 0.073 0.000 0.829 215 A HN 0.443 nan 8.150 nan 0.000 0.442 216 K N -0.334 120.168 120.400 0.170 0.000 2.057 216 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 216 K C 1.971 178.731 176.600 0.266 0.000 1.049 216 K CA 2.058 58.475 56.287 0.217 0.000 0.931 216 K CB -0.707 31.888 32.500 0.158 0.000 0.714 216 K HN 0.723 nan 8.250 nan 0.000 0.440 217 H N 0.299 119.451 119.070 0.136 0.000 2.267 217 H HA -0.132 4.424 4.556 0.000 0.000 0.297 217 H C 1.916 177.341 175.328 0.161 0.000 1.080 217 H CA 2.318 58.436 56.048 0.117 0.000 1.278 217 H CB -0.124 29.685 29.762 0.079 0.000 1.365 217 H HN 0.189 nan 8.280 nan 0.000 0.489 218 L N -0.162 121.172 121.223 0.185 0.000 2.042 218 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 218 L C 2.726 179.786 176.870 0.316 0.000 1.076 218 L CA 1.525 56.500 54.840 0.225 0.000 0.749 218 L CB -0.690 41.551 42.059 0.302 0.000 0.893 218 L HN 0.329 nan 8.230 nan 0.000 0.432 219 Y N 1.093 121.482 120.300 0.148 0.000 2.200 219 Y HA -0.263 4.287 4.550 -0.000 0.000 0.290 219 Y C 2.231 178.237 175.900 0.177 0.000 1.137 219 Y CA 1.629 59.803 58.100 0.124 0.000 1.163 219 Y CB -0.285 38.211 38.460 0.061 0.000 0.988 219 Y HN 0.203 nan 8.280 nan 0.000 0.518 220 D N -0.920 119.480 120.400 -0.000 0.000 2.144 220 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 220 D C 2.407 178.659 176.300 -0.080 0.000 0.984 220 D CA 1.573 55.516 54.000 -0.095 0.000 0.834 220 D CB -0.438 40.367 40.800 0.008 0.000 0.955 220 D HN 0.356 nan 8.370 nan 0.000 0.465 221 S N -0.969 114.716 115.700 -0.025 0.000 2.387 221 S HA -0.177 4.293 4.470 -0.000 0.000 0.226 221 S C 1.998 176.715 174.600 0.194 0.000 1.026 221 S CA 0.487 58.706 58.200 0.032 0.000 0.972 221 S CB -0.397 62.779 63.200 -0.040 0.000 0.814 221 S HN 0.335 nan 8.310 nan 0.000 0.477 222 Y N 1.750 122.138 120.300 0.147 0.000 2.165 222 Y HA -0.093 4.457 4.550 -0.000 0.000 0.286 222 Y C 1.874 177.797 175.900 0.040 0.000 1.155 222 Y CA 1.933 60.077 58.100 0.075 0.000 1.164 222 Y CB -0.289 38.165 38.460 -0.009 0.000 0.978 222 Y HN 0.292 nan 8.280 nan 0.000 0.513 223 I N 0.356 120.929 120.570 0.006 0.000 2.394 223 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 223 I C 2.501 178.544 176.117 -0.124 0.000 1.136 223 I CA 1.550 62.788 61.300 -0.103 0.000 1.425 223 I CB -0.349 37.528 38.000 -0.205 0.000 1.079 223 I HN 0.218 nan 8.210 nan 0.000 0.425 224 K N 0.560 120.886 120.400 -0.123 0.000 2.167 224 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 224 K C 2.041 178.514 176.600 -0.212 0.000 1.052 224 K CA 1.234 57.443 56.287 -0.131 0.000 0.956 224 K CB 0.164 32.604 32.500 -0.100 0.000 0.735 224 K HN 0.099 nan 8.250 nan 0.000 0.451 225 S N 0.027 115.523 115.700 -0.340 0.000 2.446 225 S HA 0.096 4.566 4.470 -0.000 0.000 0.225 225 S C -0.155 173.898 174.600 -0.910 0.000 1.016 225 S CA 0.340 58.155 58.200 -0.641 0.000 0.943 225 S CB 0.044 62.742 63.200 -0.836 0.000 0.786 225 S HN 0.148 nan 8.310 nan 0.000 0.508 226 F N 1.449 121.228 119.950 -0.286 0.000 2.375 226 F HA 0.416 4.943 4.527 -0.000 0.000 0.361 226 F C -1.830 173.832 175.800 -0.230 0.000 1.117 226 F CA -2.649 55.155 58.000 -0.326 0.000 1.037 226 F CB 0.856 39.492 39.000 -0.607 0.000 1.192 226 F HN -0.083 nan 8.300 nan 0.000 0.452 227 P HA -0.193 nan 4.420 nan 0.000 0.210 227 P C 0.178 177.487 177.300 0.016 0.000 1.185 227 P CA 0.948 64.044 63.100 -0.006 0.000 0.924 227 P CB 0.249 31.955 31.700 0.009 0.000 0.786 228 L N 0.862 122.103 121.223 0.031 0.000 2.295 228 L HA 0.226 4.566 4.340 -0.000 0.000 0.288 228 L C 0.352 177.237 176.870 0.026 0.000 1.079 228 L CA -0.111 54.750 54.840 0.036 0.000 0.830 228 L CB -0.525 41.559 42.059 0.042 0.000 1.200 228 L HN 0.022 nan 8.230 nan 0.000 0.438 229 T N 0.534 115.120 114.554 0.052 0.000 2.874 229 T HA 0.270 4.620 4.350 -0.000 0.000 0.281 229 T C 1.099 175.877 174.700 0.129 0.000 0.994 229 T CA -0.422 61.739 62.100 0.102 0.000 1.015 229 T CB 1.272 70.242 68.868 0.170 0.000 1.028 229 T HN 0.533 nan 8.240 nan 0.000 0.523 230 K N 1.151 121.662 120.400 0.184 0.000 2.103 230 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 230 K C 2.293 178.966 176.600 0.121 0.000 1.048 230 K CA 1.905 58.281 56.287 0.148 0.000 0.930 230 K CB -1.091 31.506 32.500 0.162 0.000 0.716 230 K HN 0.741 nan 8.250 nan 0.000 0.444 231 A N 0.539 123.441 122.820 0.136 0.000 1.873 231 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 231 A C 2.105 179.742 177.584 0.089 0.000 1.186 231 A CA 1.918 54.020 52.037 0.107 0.000 0.616 231 A CB -0.617 18.457 19.000 0.123 0.000 0.823 231 A HN 0.326 nan 8.150 nan 0.000 0.442 232 K N 0.241 120.697 120.400 0.094 0.000 2.032 232 K HA -0.021 4.298 4.320 -0.000 0.000 0.209 232 K C 1.964 178.607 176.600 0.071 0.000 1.048 232 K CA 1.755 58.087 56.287 0.075 0.000 0.927 232 K CB -0.619 31.924 32.500 0.072 0.000 0.712 232 K HN 0.335 nan 8.250 nan 0.000 0.441 233 A N 0.436 123.304 122.820 0.079 0.000 2.067 233 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 233 A C 1.901 179.531 177.584 0.078 0.000 1.158 233 A CA 1.126 53.212 52.037 0.083 0.000 0.661 233 A CB -0.334 18.720 19.000 0.090 0.000 0.801 233 A HN 0.149 nan 8.150 nan 0.000 0.452 234 R N -0.506 120.036 120.500 0.070 0.000 2.193 234 R HA 0.125 4.465 4.340 -0.000 0.000 0.213 234 R C 2.247 178.570 176.300 0.038 0.000 1.055 234 R CA 1.105 57.239 56.100 0.056 0.000 0.995 234 R CB -0.917 29.415 30.300 0.053 0.000 0.893 234 R HN 0.518 nan 8.270 nan 0.000 0.459 235 A N 1.376 124.220 122.820 0.040 0.000 1.897 235 A HA -0.072 4.247 4.320 -0.000 0.000 0.215 235 A C 2.061 179.655 177.584 0.016 0.000 1.181 235 A CA 0.854 52.907 52.037 0.027 0.000 0.620 235 A CB -0.236 18.784 19.000 0.033 0.000 0.821 235 A HN 0.031 nan 8.150 nan 0.000 0.443 236 I N 0.251 120.836 120.570 0.025 0.000 2.113 236 I HA -0.230 3.940 4.170 -0.000 0.000 0.238 236 I C 2.522 178.621 176.117 -0.030 0.000 1.070 236 I CA 1.265 62.572 61.300 0.011 0.000 1.332 236 I CB -1.598 36.427 38.000 0.042 0.000 1.044 236 I HN 0.281 nan 8.210 nan 0.000 0.402 237 L N 0.321 121.536 121.223 -0.015 0.000 2.081 237 L HA -0.262 4.077 4.340 -0.000 0.000 0.212 237 L C 2.535 179.354 176.870 -0.085 0.000 1.080 237 L CA 2.091 56.892 54.840 -0.064 0.000 0.754 237 L CB -1.106 40.967 42.059 0.024 0.000 0.893 237 L HN 0.491 nan 8.230 nan 0.000 0.433 238 T N -2.833 111.697 114.554 -0.040 0.000 3.311 238 T HA 0.299 4.649 4.350 -0.000 0.000 0.202 238 T C 0.826 175.500 174.700 -0.042 0.000 0.880 238 T CA 0.267 62.345 62.100 -0.037 0.000 2.029 238 T CB -0.538 68.322 68.868 -0.014 0.000 1.693 238 T HN 0.240 nan 8.240 nan 0.000 0.438 245 S N 3.562 119.277 115.700 0.024 0.000 2.563 245 S HA 0.165 4.635 4.470 -0.000 0.000 0.284 245 S C -1.383 173.248 174.600 0.052 0.000 1.331 245 S CA -0.488 57.722 58.200 0.016 0.000 1.047 245 S CB 0.054 63.248 63.200 -0.011 0.000 0.859 245 S HN 0.534 nan 8.310 nan 0.000 0.514 246 P HA 0.243 nan 4.420 nan 0.000 0.276 246 P C -0.774 176.621 177.300 0.158 0.000 1.252 246 P CA -0.585 62.592 63.100 0.129 0.000 0.802 246 P CB 0.417 32.202 31.700 0.141 0.000 1.035 247 F N 1.552 121.553 119.950 0.085 0.000 2.444 247 F HA 0.171 4.698 4.527 -0.000 0.000 0.360 247 F C -0.084 175.788 175.800 0.121 0.000 1.106 247 F CA -0.259 57.794 58.000 0.089 0.000 1.170 247 F CB 0.320 39.366 39.000 0.077 0.000 1.113 247 F HN -0.042 nan 8.300 nan 0.000 0.521 248 V N 8.177 127.938 119.914 -0.255 0.000 2.488 248 V HA 0.126 4.245 4.120 -0.000 0.000 0.277 248 V C 0.428 176.498 176.094 -0.039 0.000 1.046 248 V CA -0.338 61.968 62.300 0.009 0.000 0.986 248 V CB 0.902 32.768 31.823 0.071 0.000 0.989 248 V HN 0.533 nan 8.190 nan 0.000 0.475 249 I N 6.343 126.968 120.570 0.092 0.000 2.371 249 I HA 0.254 4.423 4.170 -0.000 0.000 0.282 249 I C 0.324 176.344 176.117 -0.162 0.000 1.031 249 I CA -0.379 60.856 61.300 -0.107 0.000 1.180 249 I CB 0.601 38.578 38.000 -0.038 0.000 1.336 249 I HN 0.827 nan 8.210 nan 0.000 0.467 250 Y N 3.013 123.196 120.300 -0.196 0.000 2.458 250 Y HA 0.359 4.909 4.550 -0.000 0.000 0.254 250 Y C 0.124 175.875 175.900 -0.248 0.000 1.120 250 Y CA -0.640 57.382 58.100 -0.131 0.000 1.282 250 Y CB -0.006 38.422 38.460 -0.053 0.000 1.109 250 Y HN 0.545 nan 8.280 nan 0.000 0.526 251 D N -2.523 117.320 120.400 -0.927 0.000 2.970 251 D HA 0.126 4.766 4.640 -0.000 0.000 0.344 251 D C 0.855 176.624 176.300 -0.885 0.000 1.365 251 D CA -0.623 52.945 54.000 -0.720 0.000 0.910 251 D CB 0.028 40.734 40.800 -0.157 0.000 1.445 251 D HN -0.169 nan 8.370 nan 0.000 0.532 252 M N -0.218 119.243 119.600 -0.232 0.000 2.086 252 M HA -0.023 4.457 4.480 -0.000 0.000 0.261 252 M C 1.571 177.796 176.300 -0.126 0.000 1.067 252 M CA 1.717 56.982 55.300 -0.059 0.000 1.116 252 M CB -1.581 31.067 32.600 0.080 0.000 1.348 252 M HN 0.521 nan 8.290 nan 0.000 0.407 253 N N 0.486 119.103 118.700 -0.138 0.000 2.216 253 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 253 N C 1.713 177.145 175.510 -0.129 0.000 1.017 253 N CA 1.657 54.651 53.050 -0.092 0.000 0.861 253 N CB 0.041 38.503 38.487 -0.041 0.000 0.986 253 N HN 0.378 nan 8.380 nan 0.000 0.428 254 S N -0.260 115.244 115.700 -0.327 0.000 2.423 254 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 254 S C 1.837 176.406 174.600 -0.052 0.000 1.014 254 S CA 0.523 58.556 58.200 -0.278 0.000 0.965 254 S CB -0.427 62.221 63.200 -0.920 0.000 0.785 254 S HN 0.278 nan 8.310 nan 0.000 0.495 255 L N 0.623 121.726 121.223 -0.201 0.000 2.072 255 L HA 0.223 4.563 4.340 -0.000 0.000 0.205 255 L C 2.358 179.256 176.870 0.047 0.000 1.079 255 L CA 1.590 56.403 54.840 -0.045 0.000 0.752 255 L CB -0.977 41.059 42.059 -0.038 0.000 0.906 255 L HN 0.225 nan 8.230 nan 0.000 0.436 256 M N -0.790 118.811 119.600 0.001 0.000 2.126 256 M HA -0.268 4.212 4.480 -0.000 0.000 0.259 256 M C 2.348 178.632 176.300 -0.027 0.000 1.073 256 M CA 2.379 57.677 55.300 -0.005 0.000 1.103 256 M CB -0.679 31.915 32.600 -0.010 0.000 1.284 256 M HN 0.379 nan 8.290 nan 0.000 0.420 257 M N -0.814 118.781 119.600 -0.008 0.000 2.260 257 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 257 M C 1.777 177.921 176.300 -0.259 0.000 1.066 257 M CA 1.927 57.202 55.300 -0.042 0.000 1.082 257 M CB -0.673 31.994 32.600 0.112 0.000 1.388 257 M HN 0.442 nan 8.290 nan 0.000 0.419 258 G N 0.089 108.735 108.800 -0.256 0.000 2.422 258 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 258 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 258 G C 1.238 176.089 174.900 -0.081 0.000 1.146 258 G CA 0.843 45.669 45.100 -0.457 0.000 0.769 258 G HN 0.603 nan 8.290 nan 0.000 0.547 259 E N 0.657 120.828 120.200 -0.048 0.000 2.150 259 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 259 E C 1.961 178.373 176.600 -0.313 0.000 0.985 259 E CA 1.288 57.452 56.400 -0.393 0.000 0.814 259 E CB -0.051 29.405 29.700 -0.406 0.000 0.752 259 E HN 0.506 nan 8.360 nan 0.000 0.466 260 D N 0.323 120.597 120.400 -0.211 0.000 2.216 260 D HA -0.096 4.544 4.640 -0.000 0.000 0.208 260 D C 1.770 177.978 176.300 -0.153 0.000 0.960 260 D CA 0.713 54.617 54.000 -0.160 0.000 0.861 260 D CB 0.077 40.808 40.800 -0.115 0.000 0.985 260 D HN -0.102 nan 8.370 nan 0.000 0.493 261 K N 1.278 121.539 120.400 -0.232 0.000 1.997 261 K HA 0.083 4.402 4.320 -0.000 0.000 0.212 261 K C 1.780 178.286 176.600 -0.156 0.000 1.033 261 K CA 0.899 57.043 56.287 -0.238 0.000 0.950 261 K CB -0.777 31.417 32.500 -0.509 0.000 0.751 261 K HN 0.023 nan 8.250 nan 0.000 0.444 262 I N 1.310 121.767 120.570 -0.189 0.000 2.381 262 I HA -0.280 3.890 4.170 -0.000 0.000 0.255 262 I C 1.050 177.225 176.117 0.097 0.000 1.140 262 I CA 1.368 62.693 61.300 0.042 0.000 1.404 262 I CB -0.367 37.767 38.000 0.223 0.000 1.075 262 I HN 0.478 nan 8.210 nan 0.000 0.433 263 K N 1.254 121.642 120.400 -0.019 0.000 2.975 263 K HA -0.235 4.084 4.320 -0.000 0.000 0.257 263 K C 0.461 177.043 176.600 -0.029 0.000 1.005 263 K CA 0.532 56.771 56.287 -0.081 0.000 0.738 263 K CB -1.443 31.047 32.500 -0.017 0.000 1.236 263 K HN 0.558 nan 8.250 nan 0.000 0.483 264 F N -0.071 119.817 119.950 -0.103 0.000 2.712 264 F HA 0.172 4.699 4.527 -0.000 0.000 0.297 264 F C 0.115 175.770 175.800 -0.241 0.000 1.278 264 F CA -0.401 57.432 58.000 -0.280 0.000 1.441 264 F CB -0.189 38.660 39.000 -0.251 0.000 1.063 264 F HN -0.088 nan 8.300 nan 0.000 0.511 265 K N 1.168 121.392 120.400 -0.292 0.000 2.737 265 K HA 0.113 4.433 4.320 -0.000 0.000 0.251 265 K C 0.081 176.714 176.600 0.055 0.000 1.280 265 K CA 0.087 56.228 56.287 -0.244 0.000 1.219 265 K CB -0.678 31.681 32.500 -0.236 0.000 1.587 265 K HN 0.696 nan 8.250 nan 0.000 0.279 266 H N -0.564 118.332 119.070 -0.289 0.000 2.927 266 H HA 0.039 4.594 4.556 -0.000 0.000 0.255 266 H C 1.631 176.592 175.328 -0.612 0.000 0.974 266 H CA 0.073 55.912 56.048 -0.349 0.000 1.199 266 H CB 0.408 29.970 29.762 -0.332 0.000 1.447 266 H HN 0.321 nan 8.280 nan 0.000 0.467 267 I N 0.036 120.297 120.570 -0.515 0.000 3.860 267 I HA 0.100 4.270 4.170 -0.000 0.000 0.319 267 I C 1.730 177.724 176.117 -0.206 0.000 1.279 267 I CA 0.603 61.601 61.300 -0.503 0.000 1.220 267 I CB 0.221 38.002 38.000 -0.365 0.000 1.027 267 I HN 0.069 nan 8.210 nan 0.000 0.428 268 T N -2.884 111.552 114.554 -0.197 0.000 3.038 268 T HA 0.379 4.729 4.350 -0.000 0.000 0.244 268 T C -0.381 174.248 174.700 -0.118 0.000 1.016 268 T CA 0.284 62.292 62.100 -0.153 0.000 1.098 268 T CB -1.558 67.169 68.868 -0.235 0.000 0.954 268 T HN 0.109 nan 8.240 nan 0.000 0.469 269 P HA -0.007 nan 4.420 nan 0.000 0.220 269 P C 0.027 177.296 177.300 -0.051 0.000 1.142 269 P CA 0.589 63.641 63.100 -0.081 0.000 0.801 269 P CB -0.388 31.269 31.700 -0.071 0.000 0.764 270 L N 1.248 122.445 121.223 -0.042 0.000 2.838 270 L HA -0.070 4.270 4.340 -0.000 0.000 0.287 270 L C 1.413 178.275 176.870 -0.013 0.000 1.124 270 L CA 1.052 55.885 54.840 -0.011 0.000 1.091 270 L CB -1.860 40.202 42.059 0.004 0.000 1.448 270 L HN 0.328 nan 8.230 nan 0.000 0.455 277 V N 0.640 120.520 119.914 -0.057 0.000 2.295 277 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 277 V C 2.271 178.291 176.094 -0.123 0.000 1.049 277 V CA 2.182 64.464 62.300 -0.030 0.000 1.024 277 V CB -0.941 30.910 31.823 0.047 0.000 0.648 277 V HN 0.551 nan 8.190 nan 0.000 0.447 278 A N 0.240 122.910 122.820 -0.251 0.000 2.019 278 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 278 A C 2.041 179.124 177.584 -0.835 0.000 1.164 278 A CA 2.175 53.911 52.037 -0.501 0.000 0.644 278 A CB -0.659 18.007 19.000 -0.556 0.000 0.805 278 A HN 0.565 nan 8.150 nan 0.000 0.449 279 I N -1.216 118.980 120.570 -0.623 0.000 2.584 279 I HA 0.016 4.186 4.170 -0.000 0.000 0.255 279 I C 2.349 178.390 176.117 -0.127 0.000 1.145 279 I CA 0.913 61.953 61.300 -0.434 0.000 1.462 279 I CB -0.327 37.546 38.000 -0.212 0.000 1.102 279 I HN 0.244 nan 8.210 nan 0.000 0.433 280 R N 0.408 120.853 120.500 -0.091 0.000 2.148 280 R HA 0.007 4.347 4.340 -0.000 0.000 0.223 280 R C 2.199 178.524 176.300 0.042 0.000 1.088 280 R CA 0.989 57.085 56.100 -0.007 0.000 0.985 280 R CB -0.039 30.265 30.300 0.006 0.000 0.880 280 R HN 0.291 nan 8.270 nan 0.000 0.451 281 I N -0.208 120.378 120.570 0.026 0.000 2.193 281 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 281 I C 2.030 178.231 176.117 0.140 0.000 1.084 281 I CA 0.925 62.281 61.300 0.093 0.000 1.365 281 I CB -0.311 37.731 38.000 0.069 0.000 1.064 281 I HN 0.136 nan 8.210 nan 0.000 0.410 282 F N 1.991 121.907 119.950 -0.057 0.000 2.134 282 F HA -0.262 4.264 4.527 -0.000 0.000 0.299 282 F C 2.550 178.380 175.800 0.049 0.000 1.097 282 F CA 1.721 59.702 58.000 -0.033 0.000 1.264 282 F CB -0.466 38.525 39.000 -0.014 0.000 1.001 282 F HN 0.066 nan 8.300 nan 0.000 0.479 283 Q N -0.125 119.644 119.800 -0.052 0.000 2.096 283 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 283 Q C 2.562 178.548 176.000 -0.023 0.000 0.982 283 Q CA 1.481 57.216 55.803 -0.114 0.000 0.850 283 Q CB -0.924 27.801 28.738 -0.022 0.000 0.901 283 Q HN 0.583 nan 8.270 nan 0.000 0.422 284 G N 0.113 108.942 108.800 0.048 0.000 2.442 284 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 284 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 284 G C 1.439 176.433 174.900 0.157 0.000 1.141 284 G CA 0.962 46.132 45.100 0.117 0.000 0.763 284 G HN 0.371 nan 8.290 nan 0.000 0.554 285 C N -0.142 119.230 119.300 0.120 0.000 2.446 285 C HA -0.006 4.454 4.460 -0.000 0.000 0.277 285 C C 2.980 178.048 174.990 0.129 0.000 1.275 285 C CA 0.829 59.945 59.018 0.163 0.000 1.727 285 C CB -0.446 27.493 27.740 0.332 0.000 2.010 285 C HN 0.420 nan 8.230 nan 0.000 0.486 286 Q N -0.240 119.579 119.800 0.032 0.000 2.124 286 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 286 Q C 1.926 178.059 176.000 0.222 0.000 0.977 286 Q CA 1.418 57.270 55.803 0.082 0.000 0.850 286 Q CB -0.759 27.973 28.738 -0.011 0.000 0.901 286 Q HN 0.795 nan 8.270 nan 0.000 0.429 287 F N 1.587 121.647 119.950 0.182 0.000 2.171 287 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 287 F C 2.299 178.140 175.800 0.069 0.000 1.090 287 F CA 1.279 59.408 58.000 0.215 0.000 1.293 287 F CB 0.072 39.188 39.000 0.193 0.000 1.013 287 F HN -0.052 nan 8.300 nan 0.000 0.486 288 R N 0.518 121.181 120.500 0.272 0.000 2.090 288 R HA -0.059 4.281 4.340 -0.000 0.000 0.228 288 R C 2.332 178.613 176.300 -0.031 0.000 1.110 288 R CA 1.460 57.639 56.100 0.131 0.000 0.973 288 R CB -0.985 29.396 30.300 0.135 0.000 0.869 288 R HN 0.296 nan 8.270 nan 0.000 0.440 289 S N 0.156 115.833 115.700 -0.038 0.000 2.359 289 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 289 S C 2.056 176.541 174.600 -0.193 0.000 1.035 289 S CA 1.490 59.616 58.200 -0.124 0.000 1.018 289 S CB -0.304 62.841 63.200 -0.092 0.000 0.876 289 S HN 0.100 nan 8.310 nan 0.000 0.448 290 V N 1.626 121.396 119.914 -0.241 0.000 2.287 290 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 290 V C 2.467 178.379 176.094 -0.303 0.000 1.053 290 V CA 2.038 64.135 62.300 -0.338 0.000 1.027 290 V CB -0.610 30.881 31.823 -0.553 0.000 0.646 290 V HN 0.526 nan 8.190 nan 0.000 0.447 291 E N -0.093 119.916 120.200 -0.319 0.000 2.085 291 E HA -0.249 4.100 4.350 -0.000 0.000 0.194 291 E C 2.218 178.732 176.600 -0.143 0.000 0.994 291 E CA 1.429 57.685 56.400 -0.241 0.000 0.801 291 E CB -0.218 29.363 29.700 -0.197 0.000 0.743 291 E HN 0.594 nan 8.360 nan 0.000 0.453 292 A N 0.309 123.058 122.820 -0.119 0.000 1.898 292 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 292 A C 2.401 179.941 177.584 -0.074 0.000 1.181 292 A CA 1.286 53.283 52.037 -0.066 0.000 0.620 292 A CB -0.698 18.248 19.000 -0.090 0.000 0.819 292 A HN 0.215 nan 8.150 nan 0.000 0.442 293 V N 0.335 120.167 119.914 -0.137 0.000 2.370 293 V HA -0.326 3.794 4.120 -0.000 0.000 0.252 293 V C 2.745 178.777 176.094 -0.103 0.000 1.068 293 V CA 2.251 64.471 62.300 -0.134 0.000 1.061 293 V CB -0.738 30.982 31.823 -0.172 0.000 0.656 293 V HN 0.564 nan 8.190 nan 0.000 0.455 294 Q N -0.343 119.386 119.800 -0.118 0.000 2.123 294 Q HA -0.147 4.192 4.340 -0.000 0.000 0.199 294 Q C 2.216 178.147 176.000 -0.115 0.000 0.966 294 Q CA 1.373 57.109 55.803 -0.112 0.000 0.845 294 Q CB -0.301 28.363 28.738 -0.124 0.000 0.907 294 Q HN 0.754 nan 8.270 nan 0.000 0.439 295 E N 0.303 120.433 120.200 -0.117 0.000 2.110 295 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 295 E C 1.941 178.424 176.600 -0.195 0.000 0.988 295 E CA 0.677 56.947 56.400 -0.217 0.000 0.804 295 E CB 0.007 29.606 29.700 -0.169 0.000 0.745 295 E HN 0.257 nan 8.360 nan 0.000 0.458 296 I N 1.290 121.882 120.570 0.037 0.000 2.233 296 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 296 I C 2.332 178.468 176.117 0.032 0.000 1.093 296 I CA 1.269 62.663 61.300 0.157 0.000 1.380 296 I CB -1.640 36.413 38.000 0.087 0.000 1.067 296 I HN 0.050 nan 8.210 nan 0.000 0.413 297 T N 0.631 115.159 114.554 -0.043 0.000 2.759 297 T HA -0.226 4.123 4.350 -0.000 0.000 0.269 297 T C 1.851 176.498 174.700 -0.087 0.000 1.042 297 T CA 1.587 63.645 62.100 -0.069 0.000 1.140 297 T CB -0.196 68.642 68.868 -0.050 0.000 0.864 297 T HN 0.406 nan 8.240 nan 0.000 0.455 298 E N -0.336 119.806 120.200 -0.097 0.000 2.072 298 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 298 E C 2.028 178.555 176.600 -0.121 0.000 0.982 298 E CA 0.784 57.117 56.400 -0.113 0.000 0.803 298 E CB -0.159 29.450 29.700 -0.152 0.000 0.755 298 E HN 0.606 nan 8.360 nan 0.000 0.453 299 Y N 1.073 121.235 120.300 -0.230 0.000 2.145 299 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 299 Y C 2.068 177.885 175.900 -0.139 0.000 1.145 299 Y CA 1.647 59.647 58.100 -0.167 0.000 1.148 299 Y CB -0.706 37.728 38.460 -0.044 0.000 0.981 299 Y HN 0.094 nan 8.280 nan 0.000 0.507 300 A N 0.729 123.353 122.820 -0.327 0.000 1.903 300 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 300 A C 2.203 179.437 177.584 -0.583 0.000 1.191 300 A CA 2.335 53.979 52.037 -0.655 0.000 0.638 300 A CB -0.740 17.740 19.000 -0.866 0.000 0.823 300 A HN 0.558 nan 8.150 nan 0.000 0.451 301 K N 0.246 120.490 120.400 -0.259 0.000 2.442 301 K HA -0.046 4.274 4.320 -0.000 0.000 0.198 301 K C 1.799 178.378 176.600 -0.035 0.000 1.044 301 K CA 1.176 57.470 56.287 0.013 0.000 0.948 301 K CB -0.105 32.420 32.500 0.041 0.000 0.762 301 K HN 0.521 nan 8.250 nan 0.000 0.472 302 S N 0.832 116.414 115.700 -0.197 0.000 2.501 302 S HA 0.093 4.563 4.470 -0.000 0.000 0.220 302 S C 0.809 175.371 174.600 -0.064 0.000 0.997 302 S CA 0.091 58.196 58.200 -0.160 0.000 0.919 302 S CB -0.026 62.976 63.200 -0.330 0.000 0.778 302 S HN 0.173 nan 8.310 nan 0.000 0.523 303 I N 3.470 123.937 120.570 -0.172 0.000 2.587 303 I HA 0.121 4.291 4.170 -0.000 0.000 0.284 303 I C -2.568 173.610 176.117 0.102 0.000 1.134 303 I CA -2.098 59.179 61.300 -0.039 0.000 1.410 303 I CB 0.030 37.971 38.000 -0.099 0.000 1.392 303 I HN -0.156 nan 8.210 nan 0.000 0.545 304 P HA -0.038 nan 4.420 nan 0.000 0.255 304 P C 0.881 178.227 177.300 0.076 0.000 1.173 304 P CA 0.987 64.128 63.100 0.067 0.000 0.780 304 P CB 0.370 32.081 31.700 0.019 0.000 0.758 305 G N 3.179 112.021 108.800 0.070 0.000 2.258 305 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.233 305 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.233 305 G C 0.885 175.819 174.900 0.058 0.000 1.006 305 G CA 0.144 45.274 45.100 0.051 0.000 0.620 305 G HN 0.475 nan 8.290 nan 0.000 0.511 306 F N 1.878 121.822 119.950 -0.009 0.000 2.091 306 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 306 F C 2.638 178.431 175.800 -0.012 0.000 1.103 306 F CA 2.782 60.774 58.000 -0.012 0.000 1.228 306 F CB -0.457 38.526 39.000 -0.028 0.000 0.984 306 F HN 0.118 nan 8.300 nan 0.000 0.477 307 V N 0.593 120.506 119.914 -0.002 0.000 2.490 307 V HA -0.340 3.780 4.120 -0.000 0.000 0.250 307 V C 1.638 177.653 176.094 -0.132 0.000 1.061 307 V CA 2.371 64.628 62.300 -0.071 0.000 1.064 307 V CB -0.944 30.902 31.823 0.039 0.000 0.670 307 V HN 0.410 nan 8.190 nan 0.000 0.461 308 N N -0.528 118.114 118.700 -0.096 0.000 2.571 308 N HA 0.085 4.825 4.740 -0.000 0.000 0.189 308 N C 0.357 175.798 175.510 -0.115 0.000 1.154 308 N CA -0.087 52.913 53.050 -0.083 0.000 0.907 308 N CB -0.024 38.436 38.487 -0.045 0.000 0.977 308 N HN 0.407 nan 8.380 nan 0.000 0.449 309 L N 0.288 121.394 121.223 -0.196 0.000 2.475 309 L HA 0.113 4.453 4.340 -0.000 0.000 0.253 309 L C 0.513 177.281 176.870 -0.170 0.000 1.198 309 L CA -0.642 54.081 54.840 -0.195 0.000 0.814 309 L CB 0.327 42.207 42.059 -0.299 0.000 1.134 309 L HN 0.060 nan 8.230 nan 0.000 0.478 310 D N 0.314 120.641 120.400 -0.122 0.000 2.493 310 D HA -0.030 4.610 4.640 -0.000 0.000 0.240 310 D C 1.147 177.381 176.300 -0.110 0.000 1.142 310 D CA -0.236 53.710 54.000 -0.090 0.000 0.872 310 D CB 0.794 41.558 40.800 -0.060 0.000 1.173 310 D HN 0.272 nan 8.370 nan 0.000 0.467 311 L N 3.893 125.063 121.223 -0.088 0.000 2.051 311 L HA -0.242 4.098 4.340 -0.000 0.000 0.214 311 L C 1.703 178.538 176.870 -0.059 0.000 1.076 311 L CA 1.820 56.612 54.840 -0.081 0.000 0.758 311 L CB -1.472 40.557 42.059 -0.050 0.000 0.890 311 L HN 0.610 nan 8.230 nan 0.000 0.433 312 N N -0.139 118.537 118.700 -0.039 0.000 2.120 312 N HA -0.180 4.559 4.740 -0.000 0.000 0.188 312 N C 1.434 176.940 175.510 -0.006 0.000 1.024 312 N CA 1.415 54.456 53.050 -0.015 0.000 0.852 312 N CB -0.144 38.340 38.487 -0.006 0.000 1.003 312 N HN 0.311 nan 8.380 nan 0.000 0.424 313 D N 0.519 120.903 120.400 -0.028 0.000 2.144 313 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 313 D C 1.811 178.100 176.300 -0.018 0.000 0.984 313 D CA 0.901 54.892 54.000 -0.015 0.000 0.834 313 D CB -0.226 40.549 40.800 -0.041 0.000 0.955 313 D HN 0.387 nan 8.370 nan 0.000 0.465 314 Q N -0.019 119.712 119.800 -0.116 0.000 2.124 314 Q HA -0.087 4.252 4.340 -0.000 0.000 0.202 314 Q C 2.315 178.393 176.000 0.129 0.000 0.977 314 Q CA 0.780 56.500 55.803 -0.139 0.000 0.850 314 Q CB 0.134 28.656 28.738 -0.360 0.000 0.901 314 Q HN 0.159 nan 8.270 nan 0.000 0.429 315 V N 0.154 120.103 119.914 0.058 0.000 2.307 315 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 315 V C 2.186 178.323 176.094 0.073 0.000 1.045 315 V CA 2.108 64.445 62.300 0.063 0.000 1.024 315 V CB -0.806 31.031 31.823 0.023 0.000 0.651 315 V HN 0.406 nan 8.190 nan 0.000 0.449 316 T N 0.561 115.169 114.554 0.090 0.000 2.684 316 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 316 T C 1.884 176.719 174.700 0.225 0.000 1.036 316 T CA 1.787 63.982 62.100 0.158 0.000 1.148 316 T CB -0.343 68.630 68.868 0.175 0.000 0.863 316 T HN 0.282 nan 8.240 nan 0.000 0.436 317 L N 0.114 121.464 121.223 0.210 0.000 2.017 317 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 317 L C 2.452 179.434 176.870 0.186 0.000 1.073 317 L CA 0.837 55.818 54.840 0.234 0.000 0.745 317 L CB -0.531 41.714 42.059 0.311 0.000 0.894 317 L HN 0.224 nan 8.230 nan 0.000 0.432 318 L N 0.053 121.378 121.223 0.169 0.000 2.056 318 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 318 L C 2.534 179.412 176.870 0.014 0.000 1.078 318 L CA 1.661 56.546 54.840 0.075 0.000 0.749 318 L CB -0.842 41.267 42.059 0.082 0.000 0.901 318 L HN 0.182 nan 8.230 nan 0.000 0.433 319 K N -1.455 118.929 120.400 -0.026 0.000 2.057 319 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 319 K C 1.800 178.260 176.600 -0.234 0.000 1.049 319 K CA 1.662 57.843 56.287 -0.177 0.000 0.931 319 K CB -0.181 32.126 32.500 -0.321 0.000 0.714 319 K HN 0.295 nan 8.250 nan 0.000 0.440 320 Y N -1.444 118.892 120.300 0.059 0.000 2.466 320 Y HA 0.166 4.716 4.550 -0.000 0.000 0.272 320 Y C 1.889 177.816 175.900 0.046 0.000 1.169 320 Y CA 0.234 58.368 58.100 0.056 0.000 1.285 320 Y CB 0.884 39.368 38.460 0.040 0.000 1.078 320 Y HN 0.184 nan 8.280 nan 0.000 0.523 321 G N -0.720 108.160 108.800 0.133 0.000 2.743 321 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.206 321 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.206 321 G C 1.588 176.482 174.900 -0.009 0.000 1.115 321 G CA 0.674 45.811 45.100 0.061 0.000 0.782 321 G HN 0.249 nan 8.290 nan 0.000 0.524 322 V N -0.437 119.456 119.914 -0.035 0.000 2.282 322 V HA -0.295 3.824 4.120 -0.000 0.000 0.249 322 V C 2.311 178.244 176.094 -0.269 0.000 1.057 322 V CA 2.457 64.667 62.300 -0.149 0.000 1.032 322 V CB -1.344 30.366 31.823 -0.190 0.000 0.645 322 V HN 0.357 nan 8.190 nan 0.000 0.447 323 H N 0.545 119.510 119.070 -0.175 0.000 2.421 323 H HA -0.024 4.532 4.556 -0.000 0.000 0.298 323 H C 2.413 177.523 175.328 -0.363 0.000 1.087 323 H CA 1.925 57.792 56.048 -0.303 0.000 1.330 323 H CB -0.111 29.603 29.762 -0.079 0.000 1.388 323 H HN 0.578 nan 8.280 nan 0.000 0.526 324 E N 0.051 120.210 120.200 -0.069 0.000 2.072 324 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 324 E C 1.980 178.474 176.600 -0.176 0.000 0.985 324 E CA 0.946 57.293 56.400 -0.088 0.000 0.801 324 E CB 0.040 29.713 29.700 -0.045 0.000 0.750 324 E HN 0.440 nan 8.360 nan 0.000 0.452 325 I N 0.854 121.311 120.570 -0.188 0.000 2.315 325 I HA -0.248 3.921 4.170 -0.000 0.000 0.248 325 I C 2.267 178.228 176.117 -0.260 0.000 1.117 325 I CA 0.843 62.028 61.300 -0.191 0.000 1.404 325 I CB -0.142 37.769 38.000 -0.148 0.000 1.071 325 I HN 0.127 nan 8.210 nan 0.000 0.419 326 I N -0.107 120.231 120.570 -0.388 0.000 2.127 326 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 326 I C 2.468 178.321 176.117 -0.440 0.000 1.075 326 I CA 1.733 62.748 61.300 -0.475 0.000 1.334 326 I CB -0.409 37.179 38.000 -0.687 0.000 1.040 326 I HN 0.154 nan 8.210 nan 0.000 0.405 327 Y N 0.751 120.908 120.300 -0.239 0.000 2.293 327 Y HA -0.190 4.360 4.550 -0.000 0.000 0.291 327 Y C 2.851 178.625 175.900 -0.210 0.000 1.137 327 Y CA 1.129 59.060 58.100 -0.282 0.000 1.202 327 Y CB -1.625 36.578 38.460 -0.430 0.000 0.990 327 Y HN 0.145 nan 8.280 nan 0.000 0.537 328 T N 0.074 114.569 114.554 -0.100 0.000 2.652 328 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 328 T C 1.972 176.647 174.700 -0.043 0.000 1.039 328 T CA 1.853 63.897 62.100 -0.095 0.000 1.153 328 T CB -0.359 68.507 68.868 -0.005 0.000 0.863 328 T HN 0.290 nan 8.240 nan 0.000 0.428 329 M N 0.180 119.736 119.600 -0.074 0.000 2.349 329 M HA 0.104 4.584 4.480 -0.000 0.000 0.266 329 M C 2.149 178.423 176.300 -0.044 0.000 1.076 329 M CA 0.670 55.925 55.300 -0.074 0.000 1.126 329 M CB -0.329 32.134 32.600 -0.228 0.000 1.392 329 M HN 0.138 nan 8.290 nan 0.000 0.440 330 L N 0.861 122.054 121.223 -0.049 0.000 2.191 330 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 330 L C 2.498 179.373 176.870 0.008 0.000 1.103 330 L CA 1.606 56.427 54.840 -0.031 0.000 0.769 330 L CB -0.644 41.401 42.059 -0.023 0.000 0.908 330 L HN 0.196 nan 8.230 nan 0.000 0.438 331 A N -1.544 121.311 122.820 0.059 0.000 1.933 331 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 331 A C 2.391 180.047 177.584 0.119 0.000 1.175 331 A CA 1.881 53.983 52.037 0.108 0.000 0.628 331 A CB -0.858 18.241 19.000 0.164 0.000 0.814 331 A HN 0.499 nan 8.150 nan 0.000 0.444 332 S N -0.573 115.196 115.700 0.114 0.000 2.400 332 S HA -0.091 4.378 4.470 -0.000 0.000 0.232 332 S C 1.265 175.924 174.600 0.098 0.000 1.025 332 S CA 1.303 59.571 58.200 0.113 0.000 0.993 332 S CB -0.218 63.044 63.200 0.102 0.000 0.808 332 S HN 0.367 nan 8.310 nan 0.000 0.478 333 L N 0.816 122.086 121.223 0.078 0.000 2.611 333 L HA 0.377 4.717 4.340 -0.000 0.000 0.229 333 L C 0.342 177.288 176.870 0.128 0.000 1.137 333 L CA 0.429 55.324 54.840 0.092 0.000 0.901 333 L CB -0.747 41.346 42.059 0.056 0.000 1.098 333 L HN 0.400 nan 8.230 nan 0.000 0.456 334 M N -1.606 118.071 119.600 0.128 0.000 2.572 334 M HA 0.476 4.956 4.480 -0.000 0.000 0.299 334 M C -0.787 175.659 176.300 0.243 0.000 1.205 334 M CA -0.599 54.818 55.300 0.195 0.000 0.876 334 M CB 2.227 34.870 32.600 0.071 0.000 1.728 334 M HN 0.085 nan 8.290 nan 0.000 0.458 335 N N 0.998 119.900 118.700 0.337 0.000 2.815 335 N HA 0.405 5.145 4.740 -0.000 0.000 0.315 335 N C -0.153 175.535 175.510 0.296 0.000 1.320 335 N CA -0.983 52.226 53.050 0.265 0.000 0.846 335 N CB 1.543 40.167 38.487 0.229 0.000 1.344 335 N HN 0.935 nan 8.380 nan 0.000 0.593 336 K N -0.934 119.576 120.400 0.183 0.000 2.360 336 K HA -0.078 4.242 4.320 -0.000 0.000 0.201 336 K C -0.212 176.383 176.600 -0.007 0.000 1.046 336 K CA 1.449 57.801 56.287 0.108 0.000 0.945 336 K CB -0.105 32.431 32.500 0.060 0.000 0.750 336 K HN 0.454 nan 8.250 nan 0.000 0.464 337 D N 0.404 120.851 120.400 0.078 0.000 2.431 337 D HA 0.184 4.824 4.640 -0.000 0.000 0.213 337 D C 0.462 176.800 176.300 0.064 0.000 1.130 337 D CA 0.389 54.412 54.000 0.040 0.000 0.834 337 D CB 1.328 42.213 40.800 0.142 0.000 0.985 337 D HN 0.428 nan 8.370 nan 0.000 0.504 338 G N 0.096 108.947 108.800 0.084 0.000 2.313 338 G HA2 0.326 4.286 3.960 -0.000 0.000 0.296 338 G HA3 0.326 4.286 3.960 -0.000 0.000 0.296 338 G C -2.161 172.718 174.900 -0.036 0.000 1.356 338 G CA -0.448 44.474 45.100 -0.296 0.000 0.833 338 G HN 0.041 nan 8.290 nan 0.000 0.552 339 V N -0.262 119.419 119.914 -0.388 0.000 2.876 339 V HA 0.784 4.904 4.120 -0.000 0.000 0.312 339 V C -0.981 175.054 176.094 -0.098 0.000 1.085 339 V CA -1.002 61.251 62.300 -0.078 0.000 0.945 339 V CB 1.717 33.505 31.823 -0.059 0.000 1.017 339 V HN 0.855 nan 8.190 nan 0.000 0.428 340 L N 6.368 127.670 121.223 0.133 0.000 2.367 340 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 340 L C -0.096 176.816 176.870 0.069 0.000 1.129 340 L CA 0.367 55.317 54.840 0.182 0.000 0.839 340 L CB 0.841 43.016 42.059 0.194 0.000 1.133 340 L HN 0.723 nan 8.230 nan 0.000 0.453 341 I N 0.615 121.215 120.570 0.051 0.000 2.740 341 I HA 0.735 4.905 4.170 -0.000 0.000 0.303 341 I C 0.138 176.245 176.117 -0.017 0.000 1.044 341 I CA -0.975 60.314 61.300 -0.019 0.000 1.064 341 I CB 1.922 39.857 38.000 -0.110 0.000 1.249 341 I HN 0.675 nan 8.210 nan 0.000 0.433 342 S N 1.848 117.532 115.700 -0.026 0.000 3.391 342 S HA -0.206 4.264 4.470 -0.000 0.000 0.458 342 S C 0.380 175.006 174.600 0.044 0.000 0.812 342 S CA 0.992 59.191 58.200 -0.000 0.000 1.366 342 S CB -2.265 60.917 63.200 -0.030 0.000 0.943 342 S HN 1.207 nan 8.310 nan 0.000 0.680 343 E N 0.465 120.698 120.200 0.056 0.000 2.885 343 E HA -0.248 4.102 4.350 -0.000 0.000 0.267 343 E C 1.225 177.866 176.600 0.068 0.000 1.100 343 E CA 1.812 58.251 56.400 0.064 0.000 0.779 343 E CB -1.806 27.938 29.700 0.073 0.000 1.383 343 E HN 2.432 nan 8.360 nan 0.000 0.443 344 G N -0.580 108.263 108.800 0.072 0.000 2.157 344 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.248 344 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.248 344 G C 0.604 175.566 174.900 0.104 0.000 0.979 344 G CA 0.514 45.670 45.100 0.093 0.000 0.650 344 G HN 0.407 nan 8.290 nan 0.000 0.529 345 Q N -0.280 119.577 119.800 0.095 0.000 2.291 345 Q HA 0.248 4.588 4.340 -0.000 0.000 0.205 345 Q C 1.656 177.747 176.000 0.152 0.000 0.970 345 Q CA 1.004 56.875 55.803 0.113 0.000 0.876 345 Q CB 0.181 28.981 28.738 0.103 0.000 0.935 345 Q HN 0.688 nan 8.270 nan 0.000 0.455 346 G N -0.451 108.430 108.800 0.135 0.000 3.042 346 G HA2 0.550 4.510 3.960 -0.000 0.000 0.278 346 G HA3 0.550 4.510 3.960 -0.000 0.000 0.278 346 G C -1.802 173.251 174.900 0.256 0.000 1.371 346 G CA -0.544 44.666 45.100 0.184 0.000 1.009 346 G HN 0.114 nan 8.290 nan 0.000 0.523 347 F N 0.388 120.385 119.950 0.077 0.000 3.152 347 F HA 0.501 5.028 4.527 -0.000 0.000 0.367 347 F C -0.548 175.313 175.800 0.101 0.000 1.272 347 F CA -0.842 57.208 58.000 0.083 0.000 1.172 347 F CB 1.657 40.702 39.000 0.074 0.000 1.552 347 F HN 0.441 nan 8.300 nan 0.000 0.616 348 M N 5.560 125.021 119.600 -0.232 0.000 2.120 348 M HA 0.267 4.746 4.480 -0.000 0.000 0.354 348 M C 0.336 176.463 176.300 -0.288 0.000 1.287 348 M CA -0.001 55.242 55.300 -0.096 0.000 1.103 348 M CB 1.150 33.771 32.600 0.035 0.000 1.623 348 M HN 0.743 nan 8.290 nan 0.000 0.471 349 T N 2.643 117.160 114.554 -0.062 0.000 2.855 349 T HA 0.045 4.395 4.350 -0.000 0.000 0.314 349 T C 1.121 175.796 174.700 -0.041 0.000 1.077 349 T CA 0.230 62.307 62.100 -0.038 0.000 1.095 349 T CB 0.606 69.577 68.868 0.171 0.000 0.987 349 T HN 0.896 nan 8.240 nan 0.000 0.546 350 R N 1.270 121.652 120.500 -0.196 0.000 2.153 350 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 350 R C 1.727 177.915 176.300 -0.187 0.000 1.072 350 R CA 0.922 56.751 56.100 -0.453 0.000 0.990 350 R CB 0.046 29.718 30.300 -1.047 0.000 0.889 350 R HN 0.594 nan 8.270 nan 0.000 0.452 351 E N 0.058 120.227 120.200 -0.052 0.000 2.158 351 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 351 E C 1.406 178.076 176.600 0.116 0.000 0.982 351 E CA 0.601 57.016 56.400 0.025 0.000 0.823 351 E CB -0.244 29.485 29.700 0.049 0.000 0.766 351 E HN 0.295 nan 8.360 nan 0.000 0.468 352 F N 1.100 121.064 119.950 0.023 0.000 2.451 352 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 352 F C 1.701 177.535 175.800 0.057 0.000 1.101 352 F CA 0.701 58.727 58.000 0.043 0.000 1.436 352 F CB -0.046 38.977 39.000 0.039 0.000 1.074 352 F HN -0.080 nan 8.300 nan 0.000 0.553 353 L N -0.273 120.917 121.223 -0.054 0.000 2.307 353 L HA -0.037 4.303 4.340 -0.000 0.000 0.211 353 L C 2.151 179.005 176.870 -0.027 0.000 1.099 353 L CA 0.629 55.425 54.840 -0.074 0.000 0.816 353 L CB -0.405 41.732 42.059 0.129 0.000 0.952 353 L HN -0.051 nan 8.230 nan 0.000 0.455 354 K N -0.686 119.710 120.400 -0.006 0.000 2.361 354 K HA 0.009 4.329 4.320 -0.000 0.000 0.196 354 K C 2.095 178.691 176.600 -0.006 0.000 1.039 354 K CA 0.728 57.023 56.287 0.013 0.000 1.001 354 K CB 0.129 32.636 32.500 0.013 0.000 0.795 354 K HN 0.069 nan 8.250 nan 0.000 0.495 355 S N 1.035 116.713 115.700 -0.036 0.000 2.507 355 S HA 0.002 4.472 4.470 -0.000 0.000 0.235 355 S C 0.781 175.336 174.600 -0.074 0.000 0.988 355 S CA 0.110 58.294 58.200 -0.026 0.000 0.944 355 S CB -0.238 62.983 63.200 0.037 0.000 0.762 355 S HN 0.130 nan 8.310 nan 0.000 0.526 356 L N 3.459 124.614 121.223 -0.114 0.000 2.397 356 L HA 0.363 4.703 4.340 -0.000 0.000 0.271 356 L C 1.220 178.102 176.870 0.020 0.000 1.148 356 L CA -0.904 53.891 54.840 -0.076 0.000 0.825 356 L CB 0.465 42.486 42.059 -0.063 0.000 1.117 356 L HN 0.313 nan 8.230 nan 0.000 0.456 357 R N 3.866 124.390 120.500 0.041 0.000 2.696 357 R HA 0.347 4.687 4.340 -0.000 0.000 0.218 357 R C 0.221 176.591 176.300 0.117 0.000 1.202 357 R CA -0.246 55.892 56.100 0.063 0.000 1.043 357 R CB 0.136 30.464 30.300 0.048 0.000 1.292 357 R HN 0.606 nan 8.270 nan 0.000 0.521 358 K N -1.583 118.869 120.400 0.086 0.000 2.270 358 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 358 K C -1.645 174.925 176.600 -0.051 0.000 1.544 358 K CA 1.255 57.569 56.287 0.046 0.000 0.722 358 K CB -1.849 30.751 32.500 0.166 0.000 0.685 358 K HN 0.496 nan 8.250 nan 0.000 0.933 359 P HA 0.037 nan 4.420 nan 0.000 0.241 359 P C 0.571 177.694 177.300 -0.295 0.000 1.191 359 P CA 0.762 63.685 63.100 -0.295 0.000 0.771 359 P CB 0.098 31.541 31.700 -0.427 0.000 0.929 360 F N -0.408 119.466 119.950 -0.126 0.000 2.583 360 F HA 0.028 4.554 4.527 -0.000 0.000 0.297 360 F C 2.208 178.005 175.800 -0.006 0.000 1.131 360 F CA 1.118 59.052 58.000 -0.111 0.000 1.467 360 F CB -1.193 37.724 39.000 -0.137 0.000 1.097 360 F HN -0.011 nan 8.300 nan 0.000 0.586 361 G N -1.286 107.589 108.800 0.125 0.000 2.985 361 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.209 361 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.209 361 G C 0.685 175.643 174.900 0.096 0.000 1.165 361 G CA 0.213 45.368 45.100 0.092 0.000 0.776 361 G HN 0.265 nan 8.290 nan 0.000 0.541 362 D N -0.707 119.759 120.400 0.110 0.000 2.594 362 D HA 0.073 4.712 4.640 -0.000 0.000 0.256 362 D C 0.833 177.227 176.300 0.156 0.000 1.393 362 D CA -0.561 53.500 54.000 0.102 0.000 0.797 362 D CB 0.260 41.088 40.800 0.047 0.000 1.110 362 D HN 0.172 nan 8.370 nan 0.000 0.495 363 F N 1.619 121.596 119.950 0.044 0.000 2.128 363 F HA -0.061 4.466 4.527 -0.000 0.000 0.295 363 F C 1.798 177.649 175.800 0.086 0.000 1.100 363 F CA 1.348 59.400 58.000 0.085 0.000 1.260 363 F CB 0.162 39.261 39.000 0.165 0.000 1.009 363 F HN -0.178 nan 8.300 nan 0.000 0.476 364 M N -0.482 119.121 119.600 0.004 0.000 2.516 364 M HA 0.035 4.515 4.480 -0.000 0.000 0.259 364 M C 1.901 178.200 176.300 -0.001 0.000 1.146 364 M CA 0.598 55.802 55.300 -0.160 0.000 1.122 364 M CB -0.866 31.722 32.600 -0.021 0.000 1.341 364 M HN 0.088 nan 8.290 nan 0.000 0.478 365 E N 1.406 121.699 120.200 0.155 0.000 2.114 365 E HA -0.157 4.193 4.350 -0.000 0.000 0.199 365 E C -0.993 175.679 176.600 0.120 0.000 1.008 365 E CA 1.922 58.450 56.400 0.214 0.000 0.810 365 E CB -1.298 28.481 29.700 0.132 0.000 0.739 365 E HN 0.229 nan 8.360 nan 0.000 0.456 366 P HA -0.110 nan 4.420 nan 0.000 0.222 366 P C 0.544 177.813 177.300 -0.052 0.000 1.147 366 P CA 1.589 64.674 63.100 -0.025 0.000 0.790 366 P CB 0.053 31.704 31.700 -0.082 0.000 0.780 367 K N -1.913 118.398 120.400 -0.149 0.000 2.137 367 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 367 K C 1.750 178.310 176.600 -0.065 0.000 1.052 367 K CA 0.876 57.046 56.287 -0.195 0.000 0.961 367 K CB -0.480 31.762 32.500 -0.430 0.000 0.741 367 K HN 0.064 nan 8.250 nan 0.000 0.452 368 F N 2.510 122.465 119.950 0.008 0.000 2.171 368 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 368 F C 2.078 177.906 175.800 0.046 0.000 1.090 368 F CA 1.343 59.361 58.000 0.030 0.000 1.293 368 F CB -0.228 38.781 39.000 0.014 0.000 1.013 368 F HN 0.079 nan 8.300 nan 0.000 0.486 369 E N -0.679 119.655 120.200 0.222 0.000 2.051 369 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 369 E C 2.084 178.766 176.600 0.137 0.000 0.991 369 E CA 1.463 57.953 56.400 0.150 0.000 0.799 369 E CB -0.524 29.247 29.700 0.118 0.000 0.748 369 E HN 0.407 nan 8.360 nan 0.000 0.449 370 F N 1.747 121.703 119.950 0.011 0.000 2.134 370 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 370 F C 2.220 178.055 175.800 0.059 0.000 1.097 370 F CA 1.442 59.446 58.000 0.006 0.000 1.264 370 F CB -0.348 38.611 39.000 -0.068 0.000 1.001 370 F HN -0.053 nan 8.300 nan 0.000 0.479 371 A N 0.075 122.913 122.820 0.030 0.000 1.908 371 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 371 A C 2.308 179.882 177.584 -0.016 0.000 1.181 371 A CA 2.132 54.168 52.037 -0.002 0.000 0.627 371 A CB -1.464 17.594 19.000 0.096 0.000 0.818 371 A HN 0.295 nan 8.150 nan 0.000 0.445 372 V N 0.032 119.961 119.914 0.025 0.000 2.332 372 V HA -0.311 3.808 4.120 -0.000 0.000 0.248 372 V C 2.462 178.529 176.094 -0.046 0.000 1.055 372 V CA 2.520 64.830 62.300 0.016 0.000 1.038 372 V CB -0.714 31.136 31.823 0.045 0.000 0.651 372 V HN 0.576 nan 8.190 nan 0.000 0.450 373 K N -0.969 119.377 120.400 -0.090 0.000 2.062 373 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 373 K C 2.079 178.574 176.600 -0.176 0.000 1.051 373 K CA 1.492 57.707 56.287 -0.120 0.000 0.941 373 K CB -0.307 32.128 32.500 -0.109 0.000 0.719 373 K HN 0.374 nan 8.250 nan 0.000 0.440 374 F N 2.631 122.298 119.950 -0.473 0.000 2.113 374 F HA -0.132 4.394 4.527 -0.000 0.000 0.297 374 F C 1.714 177.343 175.800 -0.286 0.000 1.103 374 F CA 1.334 59.043 58.000 -0.485 0.000 1.248 374 F CB -0.091 38.442 39.000 -0.779 0.000 0.999 374 F HN 0.024 nan 8.300 nan 0.000 0.475 375 N N 0.528 119.175 118.700 -0.088 0.000 2.453 375 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 375 N C 1.833 177.247 175.510 -0.160 0.000 1.041 375 N CA 0.972 53.963 53.050 -0.098 0.000 0.900 375 N CB -0.482 38.010 38.487 0.008 0.000 0.961 375 N HN 0.372 nan 8.380 nan 0.000 0.443 376 A N 0.686 123.403 122.820 -0.171 0.000 2.067 376 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 376 A C 2.143 179.598 177.584 -0.214 0.000 1.158 376 A CA 0.573 52.517 52.037 -0.155 0.000 0.661 376 A CB -0.430 18.494 19.000 -0.128 0.000 0.801 376 A HN 0.221 nan 8.150 nan 0.000 0.452 377 L N -0.989 120.035 121.223 -0.332 0.000 2.465 377 L HA -0.031 4.309 4.340 -0.000 0.000 0.224 377 L C 0.300 176.947 176.870 -0.370 0.000 1.145 377 L CA 0.464 55.069 54.840 -0.392 0.000 0.834 377 L CB -0.595 41.113 42.059 -0.585 0.000 0.944 377 L HN 0.447 nan 8.230 nan 0.000 0.451 378 E N 0.913 120.937 120.200 -0.293 0.000 2.297 378 E HA -0.216 4.134 4.350 -0.000 0.000 0.228 378 E C -0.262 176.201 176.600 -0.229 0.000 1.213 378 E CA 0.088 56.364 56.400 -0.206 0.000 0.712 378 E CB -1.476 28.138 29.700 -0.143 0.000 1.202 378 E HN 0.460 nan 8.360 nan 0.000 0.376 379 L N 0.841 121.896 121.223 -0.281 0.000 2.439 379 L HA 0.296 4.635 4.340 -0.000 0.000 0.261 379 L C 0.874 177.711 176.870 -0.055 0.000 1.153 379 L CA -0.264 54.451 54.840 -0.208 0.000 0.808 379 L CB 0.484 42.365 42.059 -0.297 0.000 1.126 379 L HN 0.147 nan 8.230 nan 0.000 0.460 380 D N -1.814 118.596 120.400 0.016 0.000 2.525 380 D HA 0.162 4.802 4.640 -0.000 0.000 0.249 380 D C 0.201 176.497 176.300 -0.006 0.000 1.072 380 D CA -0.658 53.357 54.000 0.025 0.000 1.067 380 D CB 0.675 41.491 40.800 0.026 0.000 1.282 380 D HN 0.347 nan 8.370 nan 0.000 0.587 381 D N -0.418 119.998 120.400 0.027 0.000 2.190 381 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 381 D C 1.705 177.899 176.300 -0.175 0.000 0.992 381 D CA 1.446 55.403 54.000 -0.072 0.000 0.854 381 D CB -0.142 40.841 40.800 0.305 0.000 0.936 381 D HN 0.398 nan 8.370 nan 0.000 0.462 382 S N 1.018 116.637 115.700 -0.134 0.000 2.402 382 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 382 S C 1.426 175.977 174.600 -0.081 0.000 1.021 382 S CA 0.852 58.927 58.200 -0.208 0.000 0.974 382 S CB 0.013 62.984 63.200 -0.382 0.000 0.800 382 S HN 0.240 nan 8.310 nan 0.000 0.484 383 D N 1.815 122.186 120.400 -0.049 0.000 2.144 383 D HA 0.104 4.744 4.640 -0.000 0.000 0.207 383 D C 2.025 178.353 176.300 0.047 0.000 0.970 383 D CA 0.595 54.611 54.000 0.026 0.000 0.853 383 D CB -0.474 40.354 40.800 0.047 0.000 1.007 383 D HN 0.279 nan 8.370 nan 0.000 0.469 384 L N 1.249 122.459 121.223 -0.021 0.000 2.079 384 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 384 L C 2.618 179.461 176.870 -0.045 0.000 1.081 384 L CA 1.085 55.956 54.840 0.053 0.000 0.752 384 L CB -0.503 41.559 42.059 0.004 0.000 0.896 384 L HN -0.028 nan 8.230 nan 0.000 0.433 385 A N 0.616 123.231 122.820 -0.341 0.000 1.892 385 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 385 A C 2.166 179.830 177.584 0.133 0.000 1.188 385 A CA 2.109 54.011 52.037 -0.225 0.000 0.631 385 A CB -0.719 18.201 19.000 -0.133 0.000 0.822 385 A HN 0.440 nan 8.150 nan 0.000 0.447 386 I N -2.427 118.239 120.570 0.160 0.000 2.406 386 I HA -0.099 4.071 4.170 -0.000 0.000 0.249 386 I C 2.326 178.597 176.117 0.257 0.000 1.122 386 I CA 0.997 62.429 61.300 0.220 0.000 1.431 386 I CB -0.439 37.676 38.000 0.192 0.000 1.087 386 I HN 0.372 nan 8.210 nan 0.000 0.424 387 F N 2.508 122.532 119.950 0.123 0.000 2.095 387 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 387 F C 2.241 178.124 175.800 0.139 0.000 1.104 387 F CA 1.606 59.692 58.000 0.143 0.000 1.232 387 F CB -0.384 38.710 39.000 0.157 0.000 0.987 387 F HN -0.098 nan 8.300 nan 0.000 0.475 388 I N 0.187 120.767 120.570 0.017 0.000 2.226 388 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 388 I C 2.718 178.855 176.117 0.034 0.000 1.100 388 I CA 1.173 62.427 61.300 -0.075 0.000 1.374 388 I CB -1.096 36.913 38.000 0.016 0.000 1.057 388 I HN 0.228 nan 8.210 nan 0.000 0.413 389 A N 0.618 123.556 122.820 0.197 0.000 1.908 389 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 389 A C 2.466 180.093 177.584 0.070 0.000 1.181 389 A CA 1.951 54.097 52.037 0.181 0.000 0.627 389 A CB -1.052 18.075 19.000 0.212 0.000 0.818 389 A HN 0.247 nan 8.150 nan 0.000 0.445 390 V N 0.265 120.206 119.914 0.045 0.000 2.287 390 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 390 V C 2.433 178.499 176.094 -0.047 0.000 1.053 390 V CA 2.138 64.452 62.300 0.023 0.000 1.027 390 V CB -0.677 31.180 31.823 0.057 0.000 0.646 390 V HN 0.592 nan 8.190 nan 0.000 0.447 391 I N -0.379 120.087 120.570 -0.173 0.000 2.208 391 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 391 I C 2.278 178.361 176.117 -0.056 0.000 1.097 391 I CA 1.837 63.032 61.300 -0.174 0.000 1.363 391 I CB -0.359 37.459 38.000 -0.302 0.000 1.051 391 I HN 0.254 nan 8.210 nan 0.000 0.413 392 I N 0.343 120.895 120.570 -0.030 0.000 2.226 392 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 392 I C 1.302 177.465 176.117 0.077 0.000 1.100 392 I CA 0.880 62.188 61.300 0.013 0.000 1.374 392 I CB -0.248 37.724 38.000 -0.047 0.000 1.057 392 I HN 0.177 nan 8.210 nan 0.000 0.413 393 L N 2.087 123.356 121.223 0.077 0.000 2.803 393 L HA 0.105 4.445 4.340 -0.000 0.000 0.241 393 L C 0.126 177.041 176.870 0.075 0.000 1.404 393 L CA 0.681 55.585 54.840 0.106 0.000 1.211 393 L CB -1.366 40.756 42.059 0.105 0.000 1.585 393 L HN 0.088 nan 8.230 nan 0.000 0.430 394 S N -0.005 115.735 115.700 0.067 0.000 2.404 394 S HA 0.316 4.786 4.470 -0.000 0.000 0.309 394 S C 1.401 176.026 174.600 0.041 0.000 1.076 394 S CA -0.448 57.779 58.200 0.044 0.000 1.095 394 S CB 1.517 64.735 63.200 0.030 0.000 0.972 394 S HN 0.583 nan 8.310 nan 0.000 0.484 395 G N 1.819 110.639 108.800 0.033 0.000 2.776 395 G HA2 -0.094 3.865 3.960 -0.000 0.000 0.209 395 G HA3 -0.094 3.865 3.960 -0.000 0.000 0.209 395 G C 0.720 175.621 174.900 0.001 0.000 1.145 395 G CA 0.105 45.219 45.100 0.022 0.000 0.791 395 G HN 0.796 nan 8.290 nan 0.000 0.530 396 D N -0.266 120.127 120.400 -0.011 0.000 2.368 396 D HA 0.047 4.687 4.640 -0.000 0.000 0.218 396 D C 0.274 176.520 176.300 -0.090 0.000 1.112 396 D CA -0.477 53.499 54.000 -0.040 0.000 0.834 396 D CB 0.367 41.147 40.800 -0.034 0.000 0.953 396 D HN -0.075 nan 8.370 nan 0.000 0.505 397 R N 2.734 123.184 120.500 -0.083 0.000 2.449 397 R HA 0.222 4.562 4.340 -0.000 0.000 0.296 397 R C -2.089 174.081 176.300 -0.217 0.000 1.047 397 R CA -1.795 54.190 56.100 -0.192 0.000 1.018 397 R CB -0.382 29.905 30.300 -0.022 0.000 0.962 397 R HN 0.212 nan 8.270 nan 0.000 0.428 398 P HA -0.006 nan 4.420 nan 0.000 0.266 398 P C 0.562 177.816 177.300 -0.076 0.000 1.195 398 P CA 0.428 63.393 63.100 -0.224 0.000 0.768 398 P CB 0.627 32.158 31.700 -0.281 0.000 0.838 399 G N 1.623 110.412 108.800 -0.018 0.000 2.176 399 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 399 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 399 G C 0.153 175.073 174.900 0.033 0.000 0.979 399 G CA -0.195 44.924 45.100 0.031 0.000 0.641 399 G HN 0.481 nan 8.290 nan 0.000 0.530 400 L N 0.254 121.489 121.223 0.020 0.000 2.483 400 L HA 0.258 4.598 4.340 -0.000 0.000 0.276 400 L C 2.034 178.910 176.870 0.010 0.000 1.213 400 L CA -0.108 54.745 54.840 0.022 0.000 0.843 400 L CB 0.549 42.617 42.059 0.016 0.000 1.107 400 L HN 0.132 nan 8.230 nan 0.000 0.487 401 L N 1.486 122.713 121.223 0.006 0.000 2.286 401 L HA 0.105 4.445 4.340 -0.000 0.000 0.203 401 L C 0.614 177.481 176.870 -0.004 0.000 1.068 401 L CA 0.465 55.305 54.840 -0.000 0.000 0.811 401 L CB 0.005 42.061 42.059 -0.004 0.000 0.989 401 L HN 0.619 nan 8.230 nan 0.000 0.467 402 N N -0.487 118.209 118.700 -0.007 0.000 2.746 402 N HA 0.171 4.911 4.740 -0.000 0.000 0.250 402 N C 0.322 175.829 175.510 -0.005 0.000 1.146 402 N CA -0.107 52.938 53.050 -0.008 0.000 0.828 402 N CB 1.277 39.755 38.487 -0.015 0.000 1.158 402 N HN -0.206 nan 8.380 nan 0.000 0.519 403 V N 2.970 122.884 119.914 0.001 0.000 2.427 403 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 403 V C 2.421 178.521 176.094 0.010 0.000 1.051 403 V CA 1.402 63.706 62.300 0.007 0.000 1.048 403 V CB -0.458 31.369 31.823 0.006 0.000 0.666 403 V HN 0.644 nan 8.190 nan 0.000 0.456 404 K N 0.357 120.761 120.400 0.007 0.000 2.032 404 K HA -0.256 4.064 4.320 -0.000 0.000 0.218 404 K C -0.072 176.535 176.600 0.012 0.000 1.054 404 K CA 2.549 58.842 56.287 0.009 0.000 0.941 404 K CB -1.284 31.220 32.500 0.006 0.000 0.720 404 K HN 0.397 nan 8.250 nan 0.000 0.449 405 P HA -0.183 nan 4.420 nan 0.000 0.216 405 P C 1.289 178.601 177.300 0.020 0.000 1.157 405 P CA 1.617 64.721 63.100 0.006 0.000 0.880 405 P CB -0.065 31.628 31.700 -0.011 0.000 0.791 406 I N -0.514 120.070 120.570 0.023 0.000 2.208 406 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 406 I C 2.300 178.449 176.117 0.053 0.000 1.097 406 I CA 1.597 62.925 61.300 0.047 0.000 1.363 406 I CB -0.731 37.298 38.000 0.049 0.000 1.051 406 I HN 0.016 nan 8.210 nan 0.000 0.413 407 E N 0.668 120.892 120.200 0.041 0.000 2.107 407 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 407 E C 1.685 178.312 176.600 0.045 0.000 0.982 407 E CA 1.039 57.465 56.400 0.043 0.000 0.809 407 E CB -0.094 29.626 29.700 0.033 0.000 0.756 407 E HN 0.509 nan 8.360 nan 0.000 0.459 408 D N 0.990 121.412 120.400 0.038 0.000 2.097 408 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 408 D C 2.108 178.435 176.300 0.045 0.000 0.989 408 D CA 0.947 54.969 54.000 0.036 0.000 0.827 408 D CB -0.112 40.703 40.800 0.026 0.000 0.966 408 D HN 0.199 nan 8.370 nan 0.000 0.456 409 I N 0.876 121.477 120.570 0.052 0.000 2.179 409 I HA -0.265 3.904 4.170 -0.000 0.000 0.242 409 I C 2.732 178.894 176.117 0.076 0.000 1.088 409 I CA 0.986 62.325 61.300 0.065 0.000 1.357 409 I CB -0.299 37.748 38.000 0.080 0.000 1.051 409 I HN -0.005 nan 8.210 nan 0.000 0.409 410 Q N 0.789 120.636 119.800 0.078 0.000 2.124 410 Q HA -0.299 4.040 4.340 -0.000 0.000 0.202 410 Q C 1.766 177.822 176.000 0.093 0.000 0.977 410 Q CA 2.299 58.154 55.803 0.086 0.000 0.850 410 Q CB -0.056 28.729 28.738 0.079 0.000 0.901 410 Q HN 0.523 nan 8.270 nan 0.000 0.429 411 D N -0.044 120.403 120.400 0.079 0.000 2.117 411 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 411 D C 1.852 178.196 176.300 0.074 0.000 0.987 411 D CA 1.340 55.388 54.000 0.079 0.000 0.829 411 D CB -0.196 40.640 40.800 0.060 0.000 0.961 411 D HN 0.174 nan 8.370 nan 0.000 0.460 412 N N -0.074 118.664 118.700 0.064 0.000 2.120 412 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 412 N C 2.001 177.552 175.510 0.069 0.000 1.024 412 N CA 0.777 53.860 53.050 0.055 0.000 0.852 412 N CB -0.181 38.336 38.487 0.050 0.000 1.003 412 N HN 0.324 nan 8.380 nan 0.000 0.424 413 L N 0.540 121.817 121.223 0.090 0.000 2.141 413 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 413 L C 2.353 179.303 176.870 0.134 0.000 1.094 413 L CA 0.490 55.397 54.840 0.112 0.000 0.763 413 L CB -0.263 41.868 42.059 0.121 0.000 0.908 413 L HN 0.142 nan 8.230 nan 0.000 0.437 414 L N -0.866 120.446 121.223 0.149 0.000 2.093 414 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 414 L C 2.639 179.550 176.870 0.068 0.000 1.085 414 L CA 1.224 56.194 54.840 0.217 0.000 0.755 414 L CB -0.425 41.795 42.059 0.268 0.000 0.904 414 L HN 0.326 nan 8.230 nan 0.000 0.435 415 Q N -0.391 119.421 119.800 0.020 0.000 2.119 415 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 415 Q C 2.451 178.409 176.000 -0.070 0.000 0.972 415 Q CA 1.421 57.188 55.803 -0.059 0.000 0.847 415 Q CB -0.225 28.500 28.738 -0.021 0.000 0.903 415 Q HN 0.561 nan 8.270 nan 0.000 0.433 416 A N 0.917 123.735 122.820 -0.002 0.000 1.873 416 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 416 A C 2.033 179.622 177.584 0.008 0.000 1.186 416 A CA 1.060 53.105 52.037 0.013 0.000 0.616 416 A CB -0.571 18.465 19.000 0.060 0.000 0.823 416 A HN 0.337 nan 8.150 nan 0.000 0.442 417 L N 0.049 121.303 121.223 0.053 0.000 2.131 417 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 417 L C 2.181 179.023 176.870 -0.046 0.000 1.092 417 L CA 2.450 57.355 54.840 0.107 0.000 0.759 417 L CB -0.513 41.730 42.059 0.306 0.000 0.903 417 L HN 0.605 nan 8.230 nan 0.000 0.435 418 E N -0.893 119.088 120.200 -0.364 0.000 2.028 418 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 418 E C 2.151 178.583 176.600 -0.280 0.000 0.988 418 E CA 1.389 57.372 56.400 -0.694 0.000 0.799 418 E CB -0.207 28.940 29.700 -0.921 0.000 0.755 418 E HN 0.406 nan 8.360 nan 0.000 0.447 419 L N 1.404 122.519 121.223 -0.180 0.000 2.046 419 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 419 L C 2.453 179.285 176.870 -0.064 0.000 1.077 419 L CA 1.963 56.742 54.840 -0.101 0.000 0.747 419 L CB -0.865 41.152 42.059 -0.071 0.000 0.896 419 L HN 0.166 nan 8.230 nan 0.000 0.432 420 Q N -0.110 119.664 119.800 -0.043 0.000 2.062 420 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 420 Q C 2.086 178.081 176.000 -0.009 0.000 0.996 420 Q CA 2.493 58.283 55.803 -0.021 0.000 0.859 420 Q CB -0.731 28.018 28.738 0.017 0.000 0.920 420 Q HN 0.619 nan 8.270 nan 0.000 0.415 421 L N -0.264 120.985 121.223 0.044 0.000 2.201 421 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 421 L C 2.256 179.179 176.870 0.089 0.000 1.105 421 L CA 0.945 55.873 54.840 0.146 0.000 0.775 421 L CB -0.428 41.728 42.059 0.162 0.000 0.913 421 L HN 0.129 nan 8.230 nan 0.000 0.440 422 K N 0.369 120.773 120.400 0.007 0.000 2.116 422 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 422 K C 2.048 178.630 176.600 -0.029 0.000 1.052 422 K CA 1.064 57.347 56.287 -0.006 0.000 0.952 422 K CB -0.230 32.249 32.500 -0.035 0.000 0.729 422 K HN 0.315 nan 8.250 nan 0.000 0.446 423 L N 0.396 121.586 121.223 -0.055 0.000 2.131 423 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 423 L C 2.217 179.007 176.870 -0.133 0.000 1.087 423 L CA 0.905 55.699 54.840 -0.077 0.000 0.767 423 L CB -0.400 41.615 42.059 -0.074 0.000 0.917 423 L HN 0.258 nan 8.230 nan 0.000 0.441 424 N N -1.070 117.508 118.700 -0.204 0.000 2.416 424 N HA -0.087 4.653 4.740 -0.000 0.000 0.177 424 N C 0.194 175.285 175.510 -0.698 0.000 1.036 424 N CA 0.354 53.135 53.050 -0.448 0.000 0.901 424 N CB 0.403 38.565 38.487 -0.543 0.000 0.976 424 N HN 0.358 nan 8.380 nan 0.000 0.444 425 H N -0.877 118.166 119.070 -0.045 0.000 2.597 425 H HA 0.207 4.763 4.556 -0.000 0.000 0.225 425 H C -2.075 173.233 175.328 -0.034 0.000 1.422 425 H CA -1.239 54.784 56.048 -0.042 0.000 1.335 425 H CB 1.504 31.237 29.762 -0.048 0.000 1.783 425 H HN 0.247 nan 8.280 nan 0.000 0.513 426 P HA -0.219 nan 4.420 nan 0.000 0.215 426 P C 1.674 178.989 177.300 0.024 0.000 1.153 426 P CA 1.598 64.706 63.100 0.014 0.000 0.853 426 P CB 0.413 32.107 31.700 -0.010 0.000 0.788 427 E N 0.287 120.504 120.200 0.028 0.000 2.049 427 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 427 E C 0.460 177.070 176.600 0.017 0.000 1.007 427 E CA 1.172 57.584 56.400 0.020 0.000 0.809 427 E CB -1.198 28.515 29.700 0.022 0.000 0.749 427 E HN 0.202 nan 8.360 nan 0.000 0.450 428 S N 1.196 116.912 115.700 0.027 0.000 2.443 428 S HA 0.200 4.670 4.470 -0.000 0.000 0.284 428 S C -0.041 174.562 174.600 0.005 0.000 1.206 428 S CA -0.635 57.562 58.200 -0.003 0.000 1.074 428 S CB 1.392 64.565 63.200 -0.045 0.000 0.963 428 S HN 0.252 nan 8.310 nan 0.000 0.501 429 S N 3.103 118.802 115.700 -0.002 0.000 2.549 429 S HA 0.106 4.576 4.470 -0.000 0.000 0.279 429 S C 0.670 175.276 174.600 0.009 0.000 1.321 429 S CA -0.245 57.959 58.200 0.007 0.000 1.054 429 S CB -0.210 62.992 63.200 0.003 0.000 0.899 429 S HN 0.766 nan 8.310 nan 0.000 0.497 430 Q N 1.568 121.389 119.800 0.034 0.000 2.461 430 Q HA -0.213 4.127 4.340 -0.000 0.000 0.273 430 Q C 0.639 176.663 176.000 0.041 0.000 1.163 430 Q CA 0.586 56.421 55.803 0.054 0.000 0.929 430 Q CB -1.928 26.829 28.738 0.032 0.000 1.334 430 Q HN 0.789 nan 8.270 nan 0.000 0.499 431 L N -0.542 120.699 121.223 0.030 0.000 2.079 431 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 431 L C 1.851 178.736 176.870 0.025 0.000 1.081 431 L CA 2.276 57.101 54.840 -0.025 0.000 0.752 431 L CB -0.572 41.443 42.059 -0.072 0.000 0.896 431 L HN 0.383 nan 8.230 nan 0.000 0.433 432 F N 0.459 120.384 119.950 -0.043 0.000 2.091 432 F HA -0.281 4.247 4.527 0.000 0.000 0.299 432 F C 2.307 178.106 175.800 -0.001 0.000 1.103 432 F CA 1.719 59.712 58.000 -0.012 0.000 1.228 432 F CB -0.934 38.076 39.000 0.016 0.000 0.984 432 F HN 0.166 nan 8.300 nan 0.000 0.477 433 A N 0.218 122.998 122.820 -0.066 0.000 1.877 433 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 433 A C 2.276 179.774 177.584 -0.142 0.000 1.186 433 A CA 1.924 53.867 52.037 -0.156 0.000 0.620 433 A CB -0.696 18.288 19.000 -0.026 0.000 0.822 433 A HN 0.487 nan 8.150 nan 0.000 0.443 434 K N -0.822 119.517 120.400 -0.101 0.000 2.057 434 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 434 K C 1.938 178.461 176.600 -0.129 0.000 1.049 434 K CA 1.337 57.562 56.287 -0.103 0.000 0.931 434 K CB -0.405 32.030 32.500 -0.109 0.000 0.714 434 K HN 0.404 nan 8.250 nan 0.000 0.440 435 L N 1.658 122.773 121.223 -0.180 0.000 1.994 435 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 435 L C 1.911 178.736 176.870 -0.075 0.000 1.071 435 L CA 1.532 56.239 54.840 -0.222 0.000 0.745 435 L CB -0.482 41.399 42.059 -0.296 0.000 0.892 435 L HN 0.124 nan 8.230 nan 0.000 0.431 436 L N -0.749 120.399 121.223 -0.124 0.000 2.081 436 L HA -0.297 4.042 4.340 -0.000 0.000 0.212 436 L C 2.691 179.582 176.870 0.035 0.000 1.080 436 L CA 1.622 56.435 54.840 -0.045 0.000 0.754 436 L CB -0.632 41.281 42.059 -0.243 0.000 0.893 436 L HN 0.471 nan 8.230 nan 0.000 0.433 437 Q N -0.364 119.434 119.800 -0.003 0.000 2.170 437 Q HA -0.183 4.157 4.340 -0.000 0.000 0.203 437 Q C 2.082 178.144 176.000 0.104 0.000 0.976 437 Q CA 0.992 56.815 55.803 0.033 0.000 0.858 437 Q CB 0.016 28.756 28.738 0.003 0.000 0.907 437 Q HN 0.340 nan 8.270 nan 0.000 0.433 438 K N 0.400 120.888 120.400 0.147 0.000 2.281 438 K HA -0.105 4.215 4.320 -0.000 0.000 0.203 438 K C 1.736 178.547 176.600 0.352 0.000 1.046 438 K CA 0.962 57.418 56.287 0.282 0.000 0.938 438 K CB -0.183 32.547 32.500 0.383 0.000 0.737 438 K HN 0.362 nan 8.250 nan 0.000 0.458 439 M N 0.255 120.032 119.600 0.294 0.000 2.267 439 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 439 M C 1.861 178.249 176.300 0.147 0.000 1.063 439 M CA 1.393 56.835 55.300 0.237 0.000 1.090 439 M CB -0.419 32.288 32.600 0.178 0.000 1.392 439 M HN 0.064 nan 8.290 nan 0.000 0.422 440 T N 0.315 114.949 114.554 0.133 0.000 2.701 440 T HA -0.143 4.207 4.350 -0.000 0.000 0.263 440 T C 1.051 175.808 174.700 0.095 0.000 1.040 440 T CA 1.833 63.988 62.100 0.091 0.000 1.147 440 T CB -0.455 68.459 68.868 0.076 0.000 0.865 440 T HN 0.434 nan 8.240 nan 0.000 0.426 441 D N 1.037 121.532 120.400 0.157 0.000 2.144 441 D HA -0.022 4.618 4.640 -0.000 0.000 0.199 441 D C 2.041 178.361 176.300 0.033 0.000 0.984 441 D CA 0.560 54.663 54.000 0.171 0.000 0.834 441 D CB -0.314 40.705 40.800 0.364 0.000 0.955 441 D HN 0.227 nan 8.370 nan 0.000 0.465 442 L N 0.430 121.657 121.223 0.007 0.000 1.970 442 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 442 L C 2.545 179.353 176.870 -0.103 0.000 1.071 442 L CA 1.154 55.864 54.840 -0.215 0.000 0.751 442 L CB -0.226 41.781 42.059 -0.087 0.000 0.889 442 L HN 0.055 nan 8.230 nan 0.000 0.432 443 R N -0.243 120.247 120.500 -0.017 0.000 2.094 443 R HA -0.237 4.103 4.340 -0.000 0.000 0.239 443 R C 2.082 178.377 176.300 -0.008 0.000 1.137 443 R CA 1.607 57.708 56.100 0.003 0.000 0.943 443 R CB -0.981 29.329 30.300 0.016 0.000 0.850 443 R HN 0.354 nan 8.270 nan 0.000 0.433 444 Q N 0.974 120.769 119.800 -0.009 0.000 2.077 444 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 444 Q C 1.962 177.937 176.000 -0.042 0.000 0.989 444 Q CA 1.492 57.288 55.803 -0.012 0.000 0.853 444 Q CB -0.310 28.431 28.738 0.005 0.000 0.907 444 Q HN 0.240 nan 8.270 nan 0.000 0.418 445 I N -0.274 120.234 120.570 -0.103 0.000 2.163 445 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 445 I C 2.234 178.276 176.117 -0.125 0.000 1.085 445 I CA 0.957 62.140 61.300 -0.194 0.000 1.347 445 I CB -1.223 36.525 38.000 -0.421 0.000 1.044 445 I HN 0.127 nan 8.210 nan 0.000 0.408 446 V N 1.122 121.021 119.914 -0.025 0.000 2.261 446 V HA -0.287 3.832 4.120 -0.000 0.000 0.246 446 V C 2.768 178.917 176.094 0.091 0.000 1.047 446 V CA 2.488 64.858 62.300 0.117 0.000 1.015 446 V CB -1.465 30.439 31.823 0.134 0.000 0.642 446 V HN 0.584 nan 8.190 nan 0.000 0.446 447 T N -0.845 113.732 114.554 0.038 0.000 2.665 447 T HA -0.339 4.011 4.350 -0.000 0.000 0.268 447 T C 1.787 176.495 174.700 0.013 0.000 1.035 447 T CA 2.101 64.213 62.100 0.020 0.000 1.151 447 T CB -0.534 68.340 68.868 0.009 0.000 0.862 447 T HN 0.623 nan 8.240 nan 0.000 0.438 448 E N 0.416 120.622 120.200 0.010 0.000 2.058 448 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 448 E C 2.225 178.838 176.600 0.023 0.000 0.997 448 E CA 1.610 58.011 56.400 0.002 0.000 0.801 448 E CB -0.362 29.330 29.700 -0.013 0.000 0.746 448 E HN 0.842 nan 8.360 nan 0.000 0.450 449 H N -0.077 118.968 119.070 -0.041 0.000 2.321 449 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 449 H C 1.892 177.262 175.328 0.070 0.000 1.087 449 H CA 2.129 58.187 56.048 0.018 0.000 1.319 449 H CB -0.300 29.468 29.762 0.010 0.000 1.379 449 H HN 0.079 nan 8.280 nan 0.000 0.501 450 V N 1.040 120.902 119.914 -0.088 0.000 2.568 450 V HA -0.259 3.860 4.120 -0.000 0.000 0.253 450 V C 2.301 178.320 176.094 -0.124 0.000 1.072 450 V CA 1.831 64.043 62.300 -0.148 0.000 1.084 450 V CB -0.513 31.268 31.823 -0.071 0.000 0.676 450 V HN 0.493 nan 8.190 nan 0.000 0.469 451 Q N -0.646 119.102 119.800 -0.086 0.000 2.079 451 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 451 Q C 2.279 178.217 176.000 -0.103 0.000 0.974 451 Q CA 1.138 56.896 55.803 -0.074 0.000 0.840 451 Q CB -0.677 28.032 28.738 -0.049 0.000 0.898 451 Q HN 0.450 nan 8.270 nan 0.000 0.430 452 L N 0.753 121.903 121.223 -0.122 0.000 1.994 452 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 452 L C 2.153 178.897 176.870 -0.210 0.000 1.071 452 L CA 1.476 56.224 54.840 -0.154 0.000 0.745 452 L CB -1.004 41.011 42.059 -0.073 0.000 0.892 452 L HN 0.243 nan 8.230 nan 0.000 0.431 453 L N -0.505 120.600 121.223 -0.197 0.000 2.351 453 L HA -0.244 4.096 4.340 -0.000 0.000 0.220 453 L C 2.626 179.443 176.870 -0.087 0.000 1.127 453 L CA 0.953 55.728 54.840 -0.108 0.000 0.786 453 L CB -0.523 41.501 42.059 -0.058 0.000 0.914 453 L HN 0.498 nan 8.230 nan 0.000 0.443 454 Q N 0.238 119.976 119.800 -0.103 0.000 2.036 454 Q HA -0.097 4.243 4.340 -0.000 0.000 0.195 454 Q C 2.328 178.270 176.000 -0.097 0.000 0.971 454 Q CA 1.467 57.225 55.803 -0.075 0.000 0.826 454 Q CB -0.020 28.680 28.738 -0.063 0.000 0.896 454 Q HN 0.358 nan 8.270 nan 0.000 0.449 455 V N 2.399 122.237 119.914 -0.127 0.000 2.392 455 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 455 V C 2.566 178.544 176.094 -0.194 0.000 1.059 455 V CA 1.495 63.708 62.300 -0.145 0.000 1.051 455 V CB -0.724 31.003 31.823 -0.160 0.000 0.658 455 V HN 0.445 nan 8.190 nan 0.000 0.455 456 I N 0.267 120.674 120.570 -0.272 0.000 2.493 456 I HA -0.107 4.063 4.170 -0.000 0.000 0.254 456 I C 1.974 177.992 176.117 -0.164 0.000 1.160 456 I CA 1.414 62.502 61.300 -0.354 0.000 1.445 456 I CB -0.583 37.068 38.000 -0.582 0.000 1.086 456 I HN 0.264 nan 8.210 nan 0.000 0.433 457 K N 1.588 121.930 120.400 -0.096 0.000 2.675 457 K HA -0.109 4.211 4.320 -0.000 0.000 0.194 457 K C 0.031 176.616 176.600 -0.024 0.000 1.029 457 K CA 0.482 56.752 56.287 -0.029 0.000 0.980 457 K CB -0.447 32.043 32.500 -0.016 0.000 0.803 457 K HN 0.265 nan 8.250 nan 0.000 0.493 458 K N -0.462 119.910 120.400 -0.047 0.000 3.022 458 K HA 0.182 4.502 4.320 -0.000 0.000 0.178 458 K C 0.290 176.877 176.600 -0.021 0.000 1.089 458 K CA -0.127 56.140 56.287 -0.032 0.000 0.916 458 K CB 1.177 33.650 32.500 -0.046 0.000 1.159 458 K HN -0.158 nan 8.250 nan 0.000 0.592 459 T N -0.927 113.631 114.554 0.007 0.000 3.545 459 T HA 0.110 4.460 4.350 -0.000 0.000 0.274 459 T C -0.878 173.844 174.700 0.037 0.000 0.989 459 T CA -0.135 61.984 62.100 0.032 0.000 1.129 459 T CB 0.570 69.483 68.868 0.076 0.000 1.165 459 T HN 0.370 nan 8.240 nan 0.000 0.436 460 E N 0.712 120.945 120.200 0.055 0.000 2.389 460 E HA 0.601 4.951 4.350 -0.000 0.000 0.281 460 E C -1.211 175.448 176.600 0.099 0.000 1.111 460 E CA -0.854 55.576 56.400 0.049 0.000 0.869 460 E CB 0.702 30.414 29.700 0.019 0.000 1.259 460 E HN 0.398 nan 8.360 nan 0.000 0.434 465 L N 3.410 124.665 121.223 0.053 0.000 2.381 465 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 465 L C 1.524 178.465 176.870 0.119 0.000 0.997 465 L CA -1.080 53.805 54.840 0.076 0.000 0.818 465 L CB 1.507 43.598 42.059 0.053 0.000 1.310 465 L HN 0.887 nan 8.230 nan 0.000 0.416 466 H N 2.337 121.404 119.070 -0.004 0.000 2.294 466 H HA -0.262 4.294 4.556 -0.000 0.000 0.282 466 H C -1.076 174.255 175.328 0.006 0.000 1.128 466 H CA 3.349 59.392 56.048 -0.008 0.000 1.161 466 H CB -1.007 28.749 29.762 -0.010 0.000 1.354 466 H HN 0.477 nan 8.280 nan 0.000 0.474 467 P HA -0.227 nan 4.420 nan 0.000 0.221 467 P C 1.699 179.017 177.300 0.029 0.000 1.160 467 P CA 1.744 64.880 63.100 0.060 0.000 0.933 467 P CB -0.118 31.616 31.700 0.056 0.000 0.793 468 L N -2.041 119.203 121.223 0.035 0.000 2.156 468 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 468 L C 2.318 179.212 176.870 0.040 0.000 1.095 468 L CA 1.444 56.306 54.840 0.037 0.000 0.770 468 L CB -1.202 40.882 42.059 0.042 0.000 0.914 468 L HN -0.058 nan 8.230 nan 0.000 0.439 469 L N -1.387 119.835 121.223 -0.002 0.000 2.027 469 L HA -0.224 4.116 4.340 -0.000 0.000 0.206 469 L C 2.498 179.314 176.870 -0.089 0.000 1.074 469 L CA 1.125 55.937 54.840 -0.048 0.000 0.745 469 L CB -0.440 41.511 42.059 -0.180 0.000 0.898 469 L HN 0.329 nan 8.230 nan 0.000 0.433 470 Q N -0.512 119.169 119.800 -0.200 0.000 2.234 470 Q HA -0.269 4.071 4.340 -0.000 0.000 0.206 470 Q C 1.956 177.978 176.000 0.037 0.000 0.980 470 Q CA 1.413 57.129 55.803 -0.145 0.000 0.869 470 Q CB -0.056 28.597 28.738 -0.142 0.000 0.912 470 Q HN 0.359 nan 8.270 nan 0.000 0.436 471 E N 1.269 121.503 120.200 0.055 0.000 2.046 471 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 471 E C 1.667 178.329 176.600 0.103 0.000 0.982 471 E CA 0.890 57.331 56.400 0.068 0.000 0.800 471 E CB -0.159 29.567 29.700 0.044 0.000 0.756 471 E HN 0.336 nan 8.360 nan 0.000 0.449 472 I N 0.253 120.927 120.570 0.172 0.000 2.657 472 I HA -0.211 3.959 4.170 -0.000 0.000 0.261 472 I C 0.279 176.346 176.117 -0.084 0.000 1.212 472 I CA 0.571 61.921 61.300 0.083 0.000 1.453 472 I CB -0.285 37.807 38.000 0.152 0.000 1.092 472 I HN 0.048 nan 8.210 nan 0.000 0.452 473 Y N 0.000 120.274 120.300 -0.043 0.000 2.660 473 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 473 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 473 Y CB 0.000 38.438 38.460 -0.037 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758