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 1zdr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISHIVAMDE NRVIGKDNRL PWHLPADLAY FKRVTMGHAI VMGRKTFEAI DATA SEQUENCE GRPLPGRDNV VVTGNRSFRP EGCLVLHSLE EVKQWIASRA DEVFIIGGAE DATA SEQUENCE LFRATMPIVD RLYVTKIFAS FPGDTFYPPI SDDEWEIVSY TPGGKDEKNP DATA SEQUENCE YEHAFIIYER K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.238 176.300 -0.103 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 I N 1.864 122.405 120.570 -0.048 0.000 2.377 2 I HA 0.684 4.839 4.170 -0.024 0.000 0.293 2 I C -0.507 175.622 176.117 0.019 0.000 0.987 2 I CA -0.306 60.980 61.300 -0.023 0.000 1.185 2 I CB 1.245 39.276 38.000 0.053 0.000 1.341 2 I HN 0.773 nan 8.210 nan 0.000 0.455 3 S N 4.490 120.193 115.700 0.005 0.000 2.599 3 S HA 0.586 5.042 4.470 -0.024 0.000 0.294 3 S C -0.740 174.092 174.600 0.387 0.000 1.094 3 S CA -0.595 57.691 58.200 0.143 0.000 0.931 3 S CB 1.956 65.229 63.200 0.122 0.000 1.093 3 S HN 0.485 nan 8.310 nan 0.000 0.488 4 H N 1.147 120.399 119.070 0.303 0.000 2.463 4 H HA 0.657 5.199 4.556 -0.024 0.000 0.332 4 H C -0.687 174.884 175.328 0.405 0.000 1.127 4 H CA -0.791 55.475 56.048 0.364 0.000 1.238 4 H CB 1.069 30.932 29.762 0.168 0.000 1.478 4 H HN 0.515 nan 8.280 nan 0.000 0.499 5 I N 3.083 123.976 120.570 0.538 0.000 2.499 5 I HA 0.514 4.670 4.170 -0.024 0.000 0.288 5 I C -1.429 174.894 176.117 0.344 0.000 1.048 5 I CA -0.643 60.915 61.300 0.431 0.000 1.062 5 I CB 1.109 39.300 38.000 0.318 0.000 1.238 5 I HN 0.369 nan 8.210 nan 0.000 0.426 6 V N 6.394 126.398 119.914 0.149 0.000 3.147 6 V HA 0.886 4.991 4.120 -0.024 0.000 0.299 6 V C -1.489 174.598 176.094 -0.011 0.000 1.302 6 V CA -0.105 62.208 62.300 0.022 0.000 1.015 6 V CB 2.191 33.705 31.823 -0.515 0.000 1.086 6 V HN 0.907 nan 8.190 nan 0.000 0.437 7 A N 7.231 130.082 122.820 0.052 0.000 2.331 7 A HA 0.998 5.304 4.320 -0.024 0.000 0.320 7 A C -0.596 176.998 177.584 0.017 0.000 1.138 7 A CA -0.382 51.653 52.037 -0.003 0.000 0.790 7 A CB 1.356 20.427 19.000 0.119 0.000 1.206 7 A HN 1.647 nan 8.150 nan 0.000 0.470 8 M N 1.451 120.926 119.600 -0.208 0.000 2.569 8 M HA 0.663 5.128 4.480 -0.024 0.000 0.279 8 M C -1.397 174.710 176.300 -0.321 0.000 1.253 8 M CA -0.825 54.401 55.300 -0.124 0.000 0.867 8 M CB 1.976 34.540 32.600 -0.061 0.000 1.727 8 M HN 0.629 nan 8.290 nan 0.000 0.467 9 D N 0.823 121.131 120.400 -0.153 0.000 2.539 9 D HA 0.244 4.869 4.640 -0.024 0.000 0.280 9 D C 0.390 176.671 176.300 -0.032 0.000 1.208 9 D CA -0.105 53.824 54.000 -0.118 0.000 1.088 9 D CB 0.327 41.243 40.800 0.194 0.000 1.149 9 D HN 0.818 nan 8.370 nan 0.000 0.596 10 E N -1.065 119.140 120.200 0.008 0.000 2.265 10 E HA -0.103 4.232 4.350 -0.024 0.000 0.196 10 E C 0.532 177.192 176.600 0.101 0.000 0.996 10 E CA 0.710 57.145 56.400 0.058 0.000 0.832 10 E CB -0.171 29.576 29.700 0.078 0.000 0.756 10 E HN 0.330 nan 8.360 nan 0.000 0.491 11 N N 0.391 119.178 118.700 0.144 0.000 2.238 11 N HA 0.133 4.858 4.740 -0.024 0.000 0.222 11 N C -0.436 175.263 175.510 0.316 0.000 1.133 11 N CA 0.008 53.184 53.050 0.208 0.000 0.854 11 N CB 0.692 39.322 38.487 0.239 0.000 1.041 11 N HN 0.072 nan 8.380 nan 0.000 0.510 12 R N -0.806 119.832 120.500 0.231 0.000 3.951 12 R HA -0.115 4.210 4.340 -0.024 0.000 0.352 12 R C -0.428 176.019 176.300 0.245 0.000 1.178 12 R CA 0.204 56.456 56.100 0.254 0.000 0.949 12 R CB -2.374 28.115 30.300 0.315 0.000 1.452 12 R HN -0.035 nan 8.270 nan 0.000 0.540 13 V N 2.429 122.418 119.914 0.124 0.000 2.599 13 V HA -0.025 4.080 4.120 -0.024 0.000 0.300 13 V C 1.913 178.009 176.094 0.004 0.000 1.034 13 V CA 1.324 63.487 62.300 -0.228 0.000 1.115 13 V CB 0.769 32.551 31.823 -0.068 0.000 0.934 13 V HN 0.379 nan 8.190 nan 0.000 0.485 14 I N 1.469 121.974 120.570 -0.107 0.000 4.327 14 I HA 0.688 4.844 4.170 -0.024 0.000 0.331 14 I C 0.652 176.672 176.117 -0.163 0.000 1.348 14 I CA 0.177 61.506 61.300 0.048 0.000 1.152 14 I CB 0.751 38.839 38.000 0.146 0.000 1.151 14 I HN 0.632 nan 8.210 nan 0.000 0.410 15 G N 1.383 110.021 108.800 -0.271 0.000 2.601 15 G HA2 0.552 4.497 3.960 -0.024 0.000 0.291 15 G HA3 0.552 4.497 3.960 -0.024 0.000 0.291 15 G C -2.191 172.543 174.900 -0.276 0.000 1.456 15 G CA -0.666 44.245 45.100 -0.314 0.000 0.804 15 G HN 0.073 nan 8.290 nan 0.000 0.499 16 K N 0.842 121.096 120.400 -0.243 0.000 2.581 16 K HA 0.533 4.838 4.320 -0.024 0.000 0.249 16 K C -0.518 176.002 176.600 -0.133 0.000 0.966 16 K CA -0.413 55.779 56.287 -0.159 0.000 0.811 16 K CB 1.018 33.437 32.500 -0.135 0.000 1.223 16 K HN 0.453 nan 8.250 nan 0.000 0.438 17 D N 3.638 123.984 120.400 -0.090 0.000 2.723 17 D HA -0.226 4.400 4.640 -0.024 0.000 0.236 17 D C -0.677 175.567 176.300 -0.093 0.000 1.138 17 D CA 1.472 55.427 54.000 -0.074 0.000 0.676 17 D CB -1.134 39.628 40.800 -0.064 0.000 1.069 17 D HN 0.955 nan 8.370 nan 0.000 0.430 18 N N -1.531 117.106 118.700 -0.104 0.000 2.713 18 N HA -0.283 4.443 4.740 -0.024 0.000 0.251 18 N C 0.034 175.454 175.510 -0.150 0.000 1.117 18 N CA 1.660 54.642 53.050 -0.114 0.000 0.770 18 N CB -0.187 38.249 38.487 -0.086 0.000 1.137 18 N HN 0.517 nan 8.380 nan 0.000 0.566 19 R N -0.769 119.618 120.500 -0.187 0.000 2.922 19 R HA 0.592 4.917 4.340 -0.024 0.000 0.256 19 R C -1.000 175.082 176.300 -0.363 0.000 1.138 19 R CA -1.100 54.857 56.100 -0.239 0.000 0.995 19 R CB 0.800 30.980 30.300 -0.200 0.000 1.226 19 R HN -0.144 nan 8.270 nan 0.000 0.481 20 L N 2.972 123.908 121.223 -0.478 0.000 2.292 20 L HA 0.323 4.648 4.340 -0.024 0.000 0.284 20 L C -1.501 174.899 176.870 -0.784 0.000 1.065 20 L CA -1.978 52.345 54.840 -0.861 0.000 0.806 20 L CB 1.128 42.596 42.059 -0.984 0.000 1.175 20 L HN 0.526 nan 8.230 nan 0.000 0.431 21 P HA 0.003 nan 4.420 nan 0.000 0.249 21 P C -0.780 176.295 177.300 -0.376 0.000 1.229 21 P CA 0.291 63.114 63.100 -0.463 0.000 0.788 21 P CB 0.020 31.567 31.700 -0.255 0.000 1.072 22 W N -0.643 120.387 121.300 -0.451 0.000 2.967 22 W HA 0.622 5.267 4.660 -0.024 0.000 0.342 22 W C -1.026 175.458 176.519 -0.058 0.000 1.162 22 W CA -1.224 55.929 57.345 -0.321 0.000 1.085 22 W CB 0.308 29.332 29.460 -0.727 0.000 1.460 22 W HN -0.188 nan 8.180 nan 0.000 0.584 23 H N 1.736 120.982 119.070 0.294 0.000 3.013 23 H HA 0.456 4.997 4.556 -0.025 0.000 0.326 23 H C -1.792 173.680 175.328 0.240 0.000 0.973 23 H CA -0.713 55.443 56.048 0.179 0.000 1.369 23 H CB 1.295 31.105 29.762 0.080 0.000 1.598 23 H HN 0.598 nan 8.280 nan 0.000 0.518 24 L N 8.071 129.217 121.223 -0.127 0.000 2.462 24 L HA 0.228 4.553 4.340 -0.024 0.000 0.255 24 L C -1.981 174.739 176.870 -0.250 0.000 1.076 24 L CA -1.795 52.942 54.840 -0.171 0.000 0.920 24 L CB 2.116 44.063 42.059 -0.186 0.000 1.214 24 L HN 0.505 nan 8.230 nan 0.000 0.472 25 P HA -0.243 nan 4.420 nan 0.000 0.216 25 P C 1.536 178.813 177.300 -0.039 0.000 1.154 25 P CA 1.568 64.558 63.100 -0.183 0.000 0.865 25 P CB 0.390 32.031 31.700 -0.098 0.000 0.789 26 A N -0.329 122.485 122.820 -0.010 0.000 1.908 26 A HA -0.281 4.024 4.320 -0.024 0.000 0.218 26 A C 2.209 179.911 177.584 0.197 0.000 1.181 26 A CA 2.418 54.523 52.037 0.112 0.000 0.627 26 A CB -1.654 17.460 19.000 0.190 0.000 0.818 26 A HN 0.203 nan 8.150 nan 0.000 0.445 27 D N -0.486 119.995 120.400 0.136 0.000 2.149 27 D HA -0.055 4.570 4.640 -0.024 0.000 0.201 27 D C 1.812 178.255 176.300 0.238 0.000 0.972 27 D CA 0.969 55.124 54.000 0.257 0.000 0.835 27 D CB -0.182 40.680 40.800 0.104 0.000 0.966 27 D HN 0.438 nan 8.370 nan 0.000 0.476 28 L N 0.012 121.301 121.223 0.110 0.000 2.093 28 L HA -0.049 4.276 4.340 -0.024 0.000 0.208 28 L C 2.593 179.556 176.870 0.154 0.000 1.085 28 L CA 1.115 56.015 54.840 0.100 0.000 0.755 28 L CB -0.552 41.513 42.059 0.010 0.000 0.904 28 L HN 0.058 nan 8.230 nan 0.000 0.435 29 A N -0.687 122.202 122.820 0.114 0.000 1.930 29 A HA -0.259 4.046 4.320 -0.024 0.000 0.217 29 A C 2.205 179.833 177.584 0.073 0.000 1.175 29 A CA 1.363 53.449 52.037 0.082 0.000 0.627 29 A CB -0.772 18.262 19.000 0.057 0.000 0.815 29 A HN 0.481 nan 8.150 nan 0.000 0.443 30 Y N -0.816 119.454 120.300 -0.051 0.000 2.163 30 Y HA -0.198 4.337 4.550 -0.024 0.000 0.288 30 Y C 2.009 177.847 175.900 -0.104 0.000 1.136 30 Y CA 2.026 60.021 58.100 -0.174 0.000 1.147 30 Y CB -0.585 37.648 38.460 -0.379 0.000 0.987 30 Y HN 0.327 nan 8.280 nan 0.000 0.509 31 F N 1.422 121.379 119.950 0.012 0.000 2.091 31 F HA -0.264 4.247 4.527 -0.027 0.000 0.299 31 F C 2.497 178.156 175.800 -0.235 0.000 1.103 31 F CA 2.523 60.450 58.000 -0.122 0.000 1.228 31 F CB -0.471 38.530 39.000 0.002 0.000 0.984 31 F HN 0.056 nan 8.300 nan 0.000 0.477 32 K N 0.130 120.556 120.400 0.042 0.000 2.057 32 K HA -0.216 4.089 4.320 -0.024 0.000 0.206 32 K C 2.461 178.930 176.600 -0.219 0.000 1.050 32 K CA 1.415 57.668 56.287 -0.058 0.000 0.935 32 K CB -0.269 32.267 32.500 0.060 0.000 0.715 32 K HN 0.244 nan 8.250 nan 0.000 0.439 33 R N 0.094 120.460 120.500 -0.223 0.000 2.075 33 R HA -0.072 4.253 4.340 -0.024 0.000 0.232 33 R C 2.047 178.139 176.300 -0.347 0.000 1.126 33 R CA 1.308 57.266 56.100 -0.237 0.000 0.963 33 R CB -0.052 30.124 30.300 -0.206 0.000 0.858 33 R HN 0.059 nan 8.270 nan 0.000 0.435 34 V N 0.217 119.791 119.914 -0.568 0.000 2.379 34 V HA -0.195 3.911 4.120 -0.024 0.000 0.245 34 V C 2.266 177.904 176.094 -0.760 0.000 1.044 34 V CA 2.205 64.087 62.300 -0.698 0.000 1.036 34 V CB -0.344 30.850 31.823 -1.049 0.000 0.664 34 V HN 0.649 nan 8.190 nan 0.000 0.453 35 T N -3.029 110.971 114.554 -0.922 0.000 3.067 35 T HA 0.078 4.413 4.350 -0.024 0.000 0.261 35 T C 0.852 175.381 174.700 -0.285 0.000 1.110 35 T CA -0.075 61.521 62.100 -0.840 0.000 1.113 35 T CB -0.303 67.947 68.868 -1.030 0.000 0.917 35 T HN 0.191 nan 8.240 nan 0.000 0.499 36 M N 2.609 122.052 119.600 -0.261 0.000 2.255 36 M HA 0.352 4.817 4.480 -0.024 0.000 0.356 36 M C 1.460 177.572 176.300 -0.313 0.000 1.338 36 M CA 0.560 55.739 55.300 -0.201 0.000 0.962 36 M CB -0.801 31.701 32.600 -0.163 0.000 1.877 36 M HN 0.620 nan 8.290 nan 0.000 0.463 37 G N 2.769 111.413 108.800 -0.261 0.000 2.168 37 G HA2 -0.227 3.719 3.960 -0.024 0.000 0.263 37 G HA3 -0.227 3.719 3.960 -0.024 0.000 0.263 37 G C 0.048 174.685 174.900 -0.439 0.000 0.977 37 G CA 0.480 45.376 45.100 -0.339 0.000 0.659 37 G HN 0.891 nan 8.290 nan 0.000 0.533 38 H N -0.300 118.796 119.070 0.044 0.000 2.737 38 H HA 0.736 5.277 4.556 -0.025 0.000 0.358 38 H C 0.587 176.017 175.328 0.170 0.000 1.187 38 H CA -0.180 55.950 56.048 0.136 0.000 1.221 38 H CB 1.502 31.435 29.762 0.285 0.000 1.799 38 H HN 0.479 nan 8.280 nan 0.000 0.568 39 A N 1.742 124.786 122.820 0.374 0.000 2.401 39 A HA 0.450 4.756 4.320 -0.024 0.000 0.259 39 A C 0.419 178.230 177.584 0.379 0.000 1.103 39 A CA -0.334 51.920 52.037 0.363 0.000 0.789 39 A CB -0.579 18.724 19.000 0.505 0.000 1.035 39 A HN 0.603 nan 8.150 nan 0.000 0.491 40 I N 0.010 120.749 120.570 0.282 0.000 2.509 40 I HA 0.750 4.906 4.170 -0.024 0.000 0.293 40 I C -1.048 175.189 176.117 0.200 0.000 1.020 40 I CA -1.013 60.448 61.300 0.268 0.000 1.088 40 I CB 2.069 40.197 38.000 0.214 0.000 1.267 40 I HN 0.215 nan 8.210 nan 0.000 0.430 41 V N 7.020 127.050 119.914 0.193 0.000 2.487 41 V HA 0.621 4.726 4.120 -0.024 0.000 0.298 41 V C 0.098 176.223 176.094 0.052 0.000 1.028 41 V CA -0.440 61.912 62.300 0.087 0.000 0.860 41 V CB 1.546 33.443 31.823 0.124 0.000 0.991 41 V HN 0.933 nan 8.190 nan 0.000 0.427 42 M N 3.159 122.760 119.600 0.001 0.000 2.618 42 M HA 0.895 5.361 4.480 -0.024 0.000 0.281 42 M C 0.018 176.277 176.300 -0.068 0.000 1.267 42 M CA -0.531 54.750 55.300 -0.032 0.000 0.845 42 M CB 2.190 34.813 32.600 0.039 0.000 1.732 42 M HN 0.591 nan 8.290 nan 0.000 0.461 43 G N 0.509 109.245 108.800 -0.107 0.000 2.588 43 G HA2 0.360 4.305 3.960 -0.024 0.000 0.281 43 G HA3 0.360 4.305 3.960 -0.024 0.000 0.281 43 G C 0.234 175.077 174.900 -0.095 0.000 1.236 43 G CA -0.591 44.435 45.100 -0.123 0.000 0.969 43 G HN 1.008 nan 8.290 nan 0.000 0.504 44 R N -0.354 120.040 120.500 -0.177 0.000 2.081 44 R HA -0.077 4.249 4.340 -0.024 0.000 0.235 44 R C 2.342 178.634 176.300 -0.013 0.000 1.131 44 R CA 1.714 57.693 56.100 -0.202 0.000 0.960 44 R CB -0.270 29.786 30.300 -0.406 0.000 0.856 44 R HN 0.540 nan 8.270 nan 0.000 0.436 45 K N -0.690 119.683 120.400 -0.045 0.000 2.057 45 K HA -0.094 4.211 4.320 -0.024 0.000 0.207 45 K C 2.040 178.627 176.600 -0.022 0.000 1.049 45 K CA 2.035 58.307 56.287 -0.025 0.000 0.931 45 K CB -0.087 32.383 32.500 -0.049 0.000 0.714 45 K HN 0.244 nan 8.250 nan 0.000 0.440 46 T N 1.047 115.583 114.554 -0.031 0.000 2.708 46 T HA -0.156 4.180 4.350 -0.024 0.000 0.266 46 T C 1.482 176.176 174.700 -0.009 0.000 1.037 46 T CA 1.243 63.316 62.100 -0.043 0.000 1.146 46 T CB -0.353 68.478 68.868 -0.060 0.000 0.865 46 T HN 0.227 nan 8.240 nan 0.000 0.435 47 F N 1.970 121.910 119.950 -0.018 0.000 2.134 47 F HA -0.106 4.411 4.527 -0.015 0.000 0.299 47 F C 2.369 178.199 175.800 0.049 0.000 1.097 47 F CA 1.470 59.494 58.000 0.040 0.000 1.264 47 F CB -0.158 38.921 39.000 0.132 0.000 1.001 47 F HN 0.031 nan 8.300 nan 0.000 0.479 48 E N 0.478 120.713 120.200 0.059 0.000 2.085 48 E HA -0.171 4.164 4.350 -0.024 0.000 0.194 48 E C 2.222 178.725 176.600 -0.161 0.000 0.994 48 E CA 1.440 57.828 56.400 -0.020 0.000 0.801 48 E CB -0.542 29.219 29.700 0.101 0.000 0.743 48 E HN 0.461 nan 8.360 nan 0.000 0.453 49 A N -0.104 122.632 122.820 -0.141 0.000 2.015 49 A HA -0.113 4.192 4.320 -0.024 0.000 0.219 49 A C 2.167 179.627 177.584 -0.206 0.000 1.163 49 A CA 1.052 52.997 52.037 -0.153 0.000 0.646 49 A CB -0.462 18.456 19.000 -0.137 0.000 0.806 49 A HN 0.272 nan 8.150 nan 0.000 0.448 50 I N -1.664 118.736 120.570 -0.284 0.000 2.406 50 I HA 0.021 4.176 4.170 -0.024 0.000 0.249 50 I C 2.170 178.068 176.117 -0.366 0.000 1.122 50 I CA 1.096 62.214 61.300 -0.302 0.000 1.431 50 I CB -0.147 37.679 38.000 -0.291 0.000 1.087 50 I HN 0.484 nan 8.210 nan 0.000 0.424 51 G N 0.844 109.304 108.800 -0.567 0.000 2.396 51 G HA2 -0.275 3.670 3.960 -0.024 0.000 0.242 51 G HA3 -0.275 3.670 3.960 -0.024 0.000 0.242 51 G C 0.581 175.216 174.900 -0.440 0.000 1.069 51 G CA 0.119 44.949 45.100 -0.451 0.000 0.633 51 G HN 0.354 nan 8.290 nan 0.000 0.517 52 R N 0.341 120.598 120.500 -0.406 0.000 2.710 52 R HA 0.466 4.792 4.340 -0.024 0.000 0.270 52 R C -2.755 173.556 176.300 0.018 0.000 1.021 52 R CA -1.573 54.471 56.100 -0.094 0.000 0.889 52 R CB 2.537 32.817 30.300 -0.032 0.000 1.243 52 R HN 0.110 nan 8.270 nan 0.000 0.464 53 P HA 0.032 nan 4.420 nan 0.000 0.269 53 P C -0.522 176.838 177.300 0.101 0.000 1.209 53 P CA 0.088 63.317 63.100 0.214 0.000 0.776 53 P CB 0.668 32.474 31.700 0.177 0.000 0.876 54 L N 4.548 125.832 121.223 0.101 0.000 2.331 54 L HA 0.256 4.582 4.340 -0.024 0.000 0.278 54 L C -1.566 175.340 176.870 0.060 0.000 1.106 54 L CA -1.996 52.889 54.840 0.075 0.000 0.824 54 L CB 0.410 42.536 42.059 0.112 0.000 1.142 54 L HN 0.249 nan 8.230 nan 0.000 0.443 55 P HA 0.073 nan 4.420 nan 0.000 0.271 55 P C 0.692 178.000 177.300 0.013 0.000 1.216 55 P CA 0.359 63.474 63.100 0.025 0.000 0.776 55 P CB 1.290 32.999 31.700 0.015 0.000 0.881 56 G N 1.484 110.287 108.800 0.004 0.000 2.199 56 G HA2 -0.223 3.723 3.960 -0.024 0.000 0.254 56 G HA3 -0.223 3.723 3.960 -0.024 0.000 0.254 56 G C 0.226 175.112 174.900 -0.024 0.000 0.982 56 G CA -0.028 45.062 45.100 -0.018 0.000 0.632 56 G HN 0.619 nan 8.290 nan 0.000 0.529 57 R N 0.782 121.287 120.500 0.009 0.000 2.778 57 R HA 0.593 4.919 4.340 -0.024 0.000 0.277 57 R C -0.991 175.347 176.300 0.065 0.000 0.977 57 R CA -1.018 55.101 56.100 0.032 0.000 0.950 57 R CB 0.771 31.102 30.300 0.052 0.000 1.165 57 R HN 0.125 nan 8.270 nan 0.000 0.474 58 D N 1.475 121.935 120.400 0.100 0.000 2.380 58 D HA 0.130 4.755 4.640 -0.024 0.000 0.230 58 D C -0.496 175.875 176.300 0.117 0.000 1.154 58 D CA 0.002 54.070 54.000 0.114 0.000 0.859 58 D CB 0.502 41.402 40.800 0.166 0.000 1.045 58 D HN 0.263 nan 8.370 nan 0.000 0.495 59 N N 1.347 120.097 118.700 0.083 0.000 2.430 59 N HA 0.183 4.909 4.740 -0.024 0.000 0.265 59 N C -0.555 174.950 175.510 -0.009 0.000 1.100 59 N CA -0.119 52.977 53.050 0.076 0.000 0.961 59 N CB 1.942 40.498 38.487 0.115 0.000 1.075 59 N HN 0.108 nan 8.380 nan 0.000 0.478 60 V N 2.967 122.855 119.914 -0.043 0.000 2.487 60 V HA 0.344 4.450 4.120 -0.024 0.000 0.298 60 V C 0.068 176.068 176.094 -0.156 0.000 1.028 60 V CA -0.791 61.387 62.300 -0.202 0.000 0.860 60 V CB 1.999 33.567 31.823 -0.425 0.000 0.991 60 V HN 0.275 nan 8.190 nan 0.000 0.427 61 V N 5.095 124.894 119.914 -0.193 0.000 2.459 61 V HA 0.492 4.597 4.120 -0.024 0.000 0.295 61 V C -0.227 175.732 176.094 -0.225 0.000 1.029 61 V CA -0.713 61.493 62.300 -0.156 0.000 0.874 61 V CB 2.060 33.814 31.823 -0.115 0.000 0.985 61 V HN 0.587 nan 8.190 nan 0.000 0.438 62 V N 4.618 124.412 119.914 -0.200 0.000 2.311 62 V HA 0.633 4.738 4.120 -0.024 0.000 0.275 62 V C 0.071 176.035 176.094 -0.217 0.000 1.022 62 V CA -0.028 62.149 62.300 -0.205 0.000 0.830 62 V CB 1.053 32.793 31.823 -0.139 0.000 1.012 62 V HN 1.105 nan 8.190 nan 0.000 0.452 63 T N 1.659 116.068 114.554 -0.242 0.000 2.894 63 T HA 0.462 4.798 4.350 -0.024 0.000 0.309 63 T C 0.990 175.644 174.700 -0.078 0.000 1.208 63 T CA 0.008 61.969 62.100 -0.231 0.000 1.016 63 T CB 1.907 70.508 68.868 -0.445 0.000 1.192 63 T HN 0.479 nan 8.240 nan 0.000 0.491 64 G N 0.504 109.286 108.800 -0.030 0.000 2.430 64 G HA2 -0.021 3.925 3.960 -0.024 0.000 0.216 64 G HA3 -0.021 3.925 3.960 -0.024 0.000 0.216 64 G C 0.506 175.473 174.900 0.111 0.000 1.146 64 G CA -0.174 44.964 45.100 0.062 0.000 0.793 64 G HN 0.783 nan 8.290 nan 0.000 0.537 65 N N 0.322 119.060 118.700 0.064 0.000 2.414 65 N HA 0.072 4.798 4.740 -0.024 0.000 0.268 65 N C 1.384 176.964 175.510 0.118 0.000 1.286 65 N CA -0.221 52.875 53.050 0.077 0.000 0.896 65 N CB 0.369 38.904 38.487 0.080 0.000 1.093 65 N HN 0.098 nan 8.380 nan 0.000 0.480 66 R N 0.948 121.420 120.500 -0.047 0.000 2.316 66 R HA -0.070 4.255 4.340 -0.024 0.000 0.202 66 R C 1.634 177.924 176.300 -0.017 0.000 1.029 66 R CA 0.960 56.948 56.100 -0.186 0.000 1.018 66 R CB 0.065 30.185 30.300 -0.301 0.000 0.888 66 R HN 0.593 nan 8.270 nan 0.000 0.471 67 S N -0.448 115.279 115.700 0.046 0.000 2.528 67 S HA 0.002 4.457 4.470 -0.024 0.000 0.219 67 S C 0.432 175.081 174.600 0.081 0.000 0.985 67 S CA -0.370 57.857 58.200 0.045 0.000 0.914 67 S CB -0.040 63.180 63.200 0.033 0.000 0.776 67 S HN 0.201 nan 8.310 nan 0.000 0.526 68 F N 3.760 123.709 119.950 -0.003 0.000 2.466 68 F HA 0.480 5.003 4.527 -0.007 0.000 0.363 68 F C 0.550 176.329 175.800 -0.035 0.000 1.109 68 F CA -0.553 57.435 58.000 -0.020 0.000 1.161 68 F CB 0.254 39.244 39.000 -0.018 0.000 1.117 68 F HN -0.002 nan 8.300 nan 0.000 0.539 69 R N 6.567 126.840 120.500 -0.377 0.000 2.837 69 R HA 0.199 4.525 4.340 -0.024 0.000 0.245 69 R C -2.642 173.435 176.300 -0.371 0.000 1.712 69 R CA -1.400 54.544 56.100 -0.261 0.000 1.539 69 R CB 0.335 30.573 30.300 -0.102 0.000 1.490 69 R HN 0.440 nan 8.270 nan 0.000 0.667 70 P HA 0.027 nan 4.420 nan 0.000 0.269 70 P C -0.389 176.772 177.300 -0.231 0.000 1.215 70 P CA -0.048 62.793 63.100 -0.432 0.000 0.780 70 P CB 0.998 32.285 31.700 -0.688 0.000 0.898 71 E N 0.185 120.314 120.200 -0.117 0.000 2.392 71 E HA 0.317 4.652 4.350 -0.024 0.000 0.264 71 E C 0.975 177.553 176.600 -0.037 0.000 1.024 71 E CA 0.272 56.634 56.400 -0.064 0.000 0.903 71 E CB -0.051 29.630 29.700 -0.031 0.000 0.963 71 E HN 0.795 nan 8.360 nan 0.000 0.432 72 G N 1.691 110.473 108.800 -0.031 0.000 2.147 72 G HA2 -0.276 3.669 3.960 -0.024 0.000 0.244 72 G HA3 -0.276 3.669 3.960 -0.024 0.000 0.244 72 G C -0.160 174.730 174.900 -0.017 0.000 1.005 72 G CA -0.040 45.057 45.100 -0.006 0.000 0.713 72 G HN 0.519 nan 8.290 nan 0.000 0.515 73 C N -0.704 118.554 119.300 -0.070 0.000 2.797 73 C HA 0.737 5.182 4.460 -0.024 0.000 0.306 73 C C 0.138 175.058 174.990 -0.117 0.000 1.207 73 C CA -1.182 57.776 59.018 -0.099 0.000 1.507 73 C CB 1.498 29.120 27.740 -0.197 0.000 2.028 73 C HN 0.759 nan 8.230 nan 0.000 0.475 74 L N 2.986 124.127 121.223 -0.137 0.000 2.292 74 L HA 0.760 5.086 4.340 -0.024 0.000 0.284 74 L C -0.556 176.163 176.870 -0.252 0.000 1.065 74 L CA 0.371 55.100 54.840 -0.185 0.000 0.806 74 L CB 0.891 42.804 42.059 -0.243 0.000 1.175 74 L HN 0.536 nan 8.230 nan 0.000 0.431 75 V N 6.568 126.333 119.914 -0.248 0.000 2.459 75 V HA 0.454 4.559 4.120 -0.024 0.000 0.295 75 V C -0.090 175.662 176.094 -0.571 0.000 1.029 75 V CA -0.589 61.504 62.300 -0.344 0.000 0.874 75 V CB 1.585 33.272 31.823 -0.227 0.000 0.985 75 V HN 0.627 nan 8.190 nan 0.000 0.438 76 L N 4.725 125.617 121.223 -0.552 0.000 2.305 76 L HA 0.544 4.869 4.340 -0.024 0.000 0.284 76 L C 0.750 177.336 176.870 -0.473 0.000 1.013 76 L CA -0.614 53.946 54.840 -0.468 0.000 0.819 76 L CB 1.381 43.254 42.059 -0.310 0.000 1.227 76 L HN 0.729 nan 8.230 nan 0.000 0.417 77 H N 0.592 119.630 119.070 -0.053 0.000 2.595 77 H HA 0.160 4.696 4.556 -0.034 0.000 0.265 77 H C 0.575 175.885 175.328 -0.029 0.000 0.953 77 H CA 0.228 56.250 56.048 -0.042 0.000 1.197 77 H CB 0.915 30.661 29.762 -0.027 0.000 1.438 77 H HN 0.605 nan 8.280 nan 0.000 0.531 78 S N -0.347 115.397 115.700 0.072 0.000 2.618 78 S HA 0.308 4.763 4.470 -0.024 0.000 0.277 78 S C 0.894 175.515 174.600 0.036 0.000 1.138 78 S CA -0.832 57.399 58.200 0.053 0.000 0.844 78 S CB 1.540 64.778 63.200 0.063 0.000 1.127 78 S HN 0.020 nan 8.310 nan 0.000 0.474 79 L N 0.638 121.882 121.223 0.035 0.000 2.127 79 L HA -0.077 4.249 4.340 -0.024 0.000 0.211 79 L C 2.731 179.631 176.870 0.050 0.000 1.089 79 L CA 1.338 56.201 54.840 0.039 0.000 0.757 79 L CB -0.481 41.599 42.059 0.036 0.000 0.899 79 L HN 0.739 nan 8.230 nan 0.000 0.434 80 E N 0.346 120.575 120.200 0.048 0.000 2.072 80 E HA -0.189 4.146 4.350 -0.024 0.000 0.191 80 E C 2.073 178.714 176.600 0.068 0.000 0.985 80 E CA 1.085 57.518 56.400 0.054 0.000 0.801 80 E CB 0.034 29.762 29.700 0.047 0.000 0.750 80 E HN 0.538 nan 8.360 nan 0.000 0.452 81 E N 0.100 120.340 120.200 0.066 0.000 2.077 81 E HA -0.120 4.216 4.350 -0.024 0.000 0.193 81 E C 2.210 178.869 176.600 0.098 0.000 0.989 81 E CA 0.982 57.426 56.400 0.073 0.000 0.800 81 E CB 0.079 29.807 29.700 0.047 0.000 0.746 81 E HN 0.057 nan 8.360 nan 0.000 0.452 82 V N 2.451 122.412 119.914 0.078 0.000 2.427 82 V HA -0.272 3.834 4.120 -0.024 0.000 0.248 82 V C 2.426 178.634 176.094 0.189 0.000 1.051 82 V CA 2.172 64.547 62.300 0.125 0.000 1.048 82 V CB -0.510 31.362 31.823 0.082 0.000 0.666 82 V HN 0.332 nan 8.190 nan 0.000 0.456 83 K N 0.152 120.629 120.400 0.128 0.000 2.103 83 K HA -0.189 4.116 4.320 -0.024 0.000 0.204 83 K C 1.994 178.662 176.600 0.113 0.000 1.052 83 K CA 1.573 57.927 56.287 0.111 0.000 0.945 83 K CB -0.380 32.165 32.500 0.074 0.000 0.722 83 K HN 0.439 nan 8.250 nan 0.000 0.443 84 Q N -0.061 119.811 119.800 0.120 0.000 2.124 84 Q HA -0.176 4.150 4.340 -0.024 0.000 0.202 84 Q C 1.845 177.935 176.000 0.151 0.000 0.977 84 Q CA 1.726 57.594 55.803 0.109 0.000 0.850 84 Q CB -0.256 28.544 28.738 0.104 0.000 0.901 84 Q HN 0.518 nan 8.270 nan 0.000 0.429 85 W N 1.137 122.446 121.300 0.014 0.000 2.381 85 W HA -0.160 4.489 4.660 -0.018 0.000 0.301 85 W C 1.652 178.181 176.519 0.016 0.000 1.205 85 W CA 0.837 58.190 57.345 0.014 0.000 1.285 85 W CB -0.031 29.435 29.460 0.010 0.000 1.133 85 W HN 0.015 nan 8.180 nan 0.000 0.521 86 I N 1.120 121.771 120.570 0.135 0.000 2.226 86 I HA -0.260 3.896 4.170 -0.024 0.000 0.245 86 I C 2.519 178.559 176.117 -0.128 0.000 1.100 86 I CA 1.766 63.038 61.300 -0.047 0.000 1.374 86 I CB -1.951 36.104 38.000 0.092 0.000 1.057 86 I HN 0.115 nan 8.210 nan 0.000 0.413 87 A N 0.596 123.386 122.820 -0.050 0.000 2.024 87 A HA -0.189 4.117 4.320 -0.024 0.000 0.220 87 A C 2.383 179.909 177.584 -0.097 0.000 1.164 87 A CA 2.092 54.097 52.037 -0.053 0.000 0.643 87 A CB -0.671 18.323 19.000 -0.011 0.000 0.806 87 A HN 0.575 nan 8.150 nan 0.000 0.451 88 S N -0.982 114.627 115.700 -0.151 0.000 2.548 88 S HA 0.138 4.593 4.470 -0.024 0.000 0.215 88 S C 0.832 175.293 174.600 -0.232 0.000 0.976 88 S CA -0.538 57.565 58.200 -0.162 0.000 0.908 88 S CB -0.049 63.067 63.200 -0.139 0.000 0.781 88 S HN 0.395 nan 8.310 nan 0.000 0.519 89 R N 1.160 121.463 120.500 -0.328 0.000 2.679 89 R HA 0.499 4.824 4.340 -0.024 0.000 0.268 89 R C 0.887 177.070 176.300 -0.195 0.000 1.044 89 R CA 0.635 56.528 56.100 -0.345 0.000 1.105 89 R CB 0.311 30.354 30.300 -0.428 0.000 0.989 89 R HN 0.406 nan 8.270 nan 0.000 0.447 90 A N 1.063 123.790 122.820 -0.155 0.000 2.027 90 A HA 0.057 4.363 4.320 -0.024 0.000 0.196 90 A C 0.343 177.884 177.584 -0.071 0.000 1.573 90 A CA 0.067 52.048 52.037 -0.093 0.000 1.097 90 A CB 0.343 19.303 19.000 -0.066 0.000 1.196 90 A HN 0.605 nan 8.150 nan 0.000 0.462 91 D N 0.409 120.771 120.400 -0.063 0.000 2.432 91 D HA 0.296 4.921 4.640 -0.024 0.000 0.258 91 D C -0.070 176.175 176.300 -0.091 0.000 1.146 91 D CA -0.475 53.511 54.000 -0.024 0.000 1.015 91 D CB 0.825 41.673 40.800 0.079 0.000 1.107 91 D HN 0.255 nan 8.370 nan 0.000 0.529 92 E N 0.435 120.541 120.200 -0.155 0.000 2.366 92 E HA 0.256 4.592 4.350 -0.024 0.000 0.266 92 E C -0.965 175.400 176.600 -0.392 0.000 1.015 92 E CA -0.353 55.842 56.400 -0.343 0.000 0.906 92 E CB 0.583 29.992 29.700 -0.486 0.000 0.979 92 E HN 0.118 nan 8.360 nan 0.000 0.443 93 V N 5.809 125.501 119.914 -0.370 0.000 2.483 93 V HA 0.323 4.429 4.120 -0.024 0.000 0.295 93 V C -0.615 175.282 176.094 -0.328 0.000 1.035 93 V CA -0.551 61.647 62.300 -0.171 0.000 0.896 93 V CB 0.996 32.815 31.823 -0.007 0.000 0.986 93 V HN 0.530 nan 8.190 nan 0.000 0.447 94 F N 4.360 124.386 119.950 0.127 0.000 2.402 94 F HA 0.552 5.063 4.527 -0.026 0.000 0.355 94 F C 0.326 176.250 175.800 0.207 0.000 1.123 94 F CA -0.534 57.546 58.000 0.134 0.000 1.021 94 F CB 1.151 40.149 39.000 -0.002 0.000 1.160 94 F HN 0.239 nan 8.300 nan 0.000 0.451 95 I N 5.579 126.405 120.570 0.427 0.000 2.379 95 I HA 0.148 4.304 4.170 -0.024 0.000 0.290 95 I C 1.140 177.489 176.117 0.387 0.000 1.063 95 I CA 0.045 61.553 61.300 0.348 0.000 1.351 95 I CB 0.913 39.157 38.000 0.407 0.000 1.410 95 I HN 0.703 nan 8.210 nan 0.000 0.505 96 I N 2.718 123.423 120.570 0.224 0.000 4.018 96 I HA 0.594 4.750 4.170 -0.024 0.000 0.337 96 I C 0.626 176.736 176.117 -0.012 0.000 1.327 96 I CA -0.154 61.321 61.300 0.292 0.000 1.100 96 I CB 0.427 38.659 38.000 0.387 0.000 1.025 96 I HN 0.600 nan 8.210 nan 0.000 0.396 97 G N -0.131 108.326 108.800 -0.572 0.000 2.347 97 G HA2 0.453 4.398 3.960 -0.024 0.000 0.303 97 G HA3 0.453 4.398 3.960 -0.024 0.000 0.303 97 G C -0.546 173.956 174.900 -0.662 0.000 1.481 97 G CA -0.127 44.475 45.100 -0.831 0.000 0.914 97 G HN 0.875 nan 8.290 nan 0.000 0.638 98 G N -1.205 107.255 108.800 -0.567 0.000 3.438 98 G HA2 0.480 4.425 3.960 -0.024 0.000 0.684 98 G HA3 0.480 4.425 3.960 -0.024 0.000 0.684 98 G C 0.915 175.663 174.900 -0.253 0.000 1.192 98 G CA 0.875 45.797 45.100 -0.297 0.000 1.013 98 G HN 2.274 nan 8.290 nan 0.000 0.530 99 A N 1.468 124.299 122.820 0.019 0.000 1.958 99 A HA -0.102 4.204 4.320 -0.024 0.000 0.221 99 A C 2.075 179.718 177.584 0.099 0.000 1.178 99 A CA 2.535 54.691 52.037 0.198 0.000 0.642 99 A CB -0.304 18.805 19.000 0.181 0.000 0.816 99 A HN 1.120 nan 8.150 nan 0.000 0.453 100 E N -0.860 119.348 120.200 0.013 0.000 2.051 100 E HA -0.198 4.137 4.350 -0.024 0.000 0.192 100 E C 1.891 178.488 176.600 -0.006 0.000 0.991 100 E CA 1.364 57.768 56.400 0.006 0.000 0.799 100 E CB -0.196 29.494 29.700 -0.017 0.000 0.748 100 E HN 0.453 nan 8.360 nan 0.000 0.449 101 L N 0.192 121.363 121.223 -0.086 0.000 2.093 101 L HA -0.053 4.272 4.340 -0.024 0.000 0.208 101 L C 1.921 178.792 176.870 0.001 0.000 1.085 101 L CA 1.508 56.297 54.840 -0.085 0.000 0.755 101 L CB -0.564 41.383 42.059 -0.185 0.000 0.904 101 L HN 0.225 nan 8.230 nan 0.000 0.435 102 F N -0.452 119.477 119.950 -0.034 0.000 2.126 102 F HA -0.264 4.250 4.527 -0.022 0.000 0.299 102 F C 2.687 178.540 175.800 0.089 0.000 1.096 102 F CA 1.129 59.064 58.000 -0.109 0.000 1.255 102 F CB -0.178 38.746 39.000 -0.126 0.000 0.997 102 F HN 0.018 nan 8.300 nan 0.000 0.479 103 R N 0.055 120.685 120.500 0.215 0.000 2.066 103 R HA -0.129 4.196 4.340 -0.024 0.000 0.232 103 R C 2.441 178.824 176.300 0.138 0.000 1.131 103 R CA 1.145 57.324 56.100 0.133 0.000 0.955 103 R CB -0.622 29.723 30.300 0.075 0.000 0.851 103 R HN 0.250 nan 8.270 nan 0.000 0.432 104 A N 0.270 123.162 122.820 0.120 0.000 1.933 104 A HA -0.162 4.143 4.320 -0.024 0.000 0.218 104 A C 2.059 179.731 177.584 0.145 0.000 1.175 104 A CA 2.091 54.190 52.037 0.104 0.000 0.628 104 A CB -0.599 18.442 19.000 0.070 0.000 0.814 104 A HN 0.529 nan 8.150 nan 0.000 0.444 105 T N -4.300 110.390 114.554 0.226 0.000 3.060 105 T HA 0.130 4.465 4.350 -0.024 0.000 0.249 105 T C 1.547 176.410 174.700 0.273 0.000 1.079 105 T CA 0.884 63.145 62.100 0.268 0.000 1.013 105 T CB -0.136 68.945 68.868 0.355 0.000 0.975 105 T HN 0.169 nan 8.240 nan 0.000 0.518 106 M N 3.447 123.219 119.600 0.288 0.000 2.116 106 M HA -0.018 4.447 4.480 -0.024 0.000 0.255 106 M C -1.120 175.271 176.300 0.151 0.000 1.075 106 M CA 1.607 57.013 55.300 0.175 0.000 1.087 106 M CB -1.173 31.538 32.600 0.184 0.000 1.340 106 M HN 0.139 nan 8.290 nan 0.000 0.402 107 P HA -0.049 nan 4.420 nan 0.000 0.226 107 P C 1.128 178.473 177.300 0.075 0.000 1.153 107 P CA 1.325 64.480 63.100 0.090 0.000 0.777 107 P CB -0.662 31.078 31.700 0.066 0.000 0.794 108 I N -4.747 115.880 120.570 0.094 0.000 3.928 108 I HA 0.217 4.372 4.170 -0.024 0.000 0.335 108 I C 0.348 176.515 176.117 0.084 0.000 1.325 108 I CA -0.316 61.030 61.300 0.077 0.000 1.107 108 I CB 0.090 38.143 38.000 0.087 0.000 1.014 108 I HN -0.376 nan 8.210 nan 0.000 0.400 109 V N 2.143 122.120 119.914 0.105 0.000 2.539 109 V HA 0.266 4.371 4.120 -0.024 0.000 0.292 109 V C 0.187 176.414 176.094 0.222 0.000 1.045 109 V CA -0.104 62.266 62.300 0.117 0.000 0.945 109 V CB 1.768 33.571 31.823 -0.034 0.000 0.993 109 V HN 0.247 nan 8.190 nan 0.000 0.464 110 D N 3.012 123.536 120.400 0.206 0.000 2.469 110 D HA 0.208 4.834 4.640 -0.024 0.000 0.213 110 D C 0.441 176.966 176.300 0.376 0.000 1.135 110 D CA 0.178 54.314 54.000 0.226 0.000 0.834 110 D CB 0.761 41.605 40.800 0.074 0.000 1.009 110 D HN 0.397 nan 8.370 nan 0.000 0.507 111 R N 0.699 121.393 120.500 0.324 0.000 2.566 111 R HA 0.467 4.793 4.340 -0.024 0.000 0.271 111 R C -1.866 174.450 176.300 0.028 0.000 1.071 111 R CA -0.492 55.720 56.100 0.187 0.000 0.915 111 R CB 1.333 31.666 30.300 0.055 0.000 1.228 111 R HN -0.140 nan 8.270 nan 0.000 0.449 112 L N 4.190 125.351 121.223 -0.103 0.000 2.376 112 L HA 0.487 4.812 4.340 -0.024 0.000 0.275 112 L C -1.267 175.623 176.870 0.033 0.000 0.987 112 L CA -0.960 53.835 54.840 -0.075 0.000 0.828 112 L CB 1.715 43.542 42.059 -0.387 0.000 1.249 112 L HN 0.576 nan 8.230 nan 0.000 0.409 113 Y N 2.877 123.266 120.300 0.149 0.000 2.518 113 Y HA 0.408 4.944 4.550 -0.023 0.000 0.344 113 Y C 0.068 176.045 175.900 0.129 0.000 0.982 113 Y CA -0.675 57.549 58.100 0.208 0.000 1.234 113 Y CB 1.246 39.888 38.460 0.303 0.000 1.114 113 Y HN 0.216 nan 8.280 nan 0.000 0.515 114 V N 3.377 123.403 119.914 0.187 0.000 2.370 114 V HA 0.319 4.424 4.120 -0.024 0.000 0.283 114 V C 0.025 176.102 176.094 -0.028 0.000 1.023 114 V CA -0.710 61.604 62.300 0.023 0.000 0.857 114 V CB 1.724 33.553 31.823 0.009 0.000 0.985 114 V HN 0.676 nan 8.190 nan 0.000 0.443 115 T N 6.070 120.570 114.554 -0.089 0.000 2.738 115 T HA 0.329 4.665 4.350 -0.024 0.000 0.298 115 T C -0.075 174.394 174.700 -0.384 0.000 0.962 115 T CA -0.436 61.507 62.100 -0.262 0.000 0.972 115 T CB 0.292 69.040 68.868 -0.200 0.000 0.928 115 T HN 0.486 nan 8.240 nan 0.000 0.474 116 K N 3.452 123.557 120.400 -0.492 0.000 2.183 116 K HA 0.483 4.788 4.320 -0.024 0.000 0.274 116 K C -0.397 175.688 176.600 -0.858 0.000 1.009 116 K CA -0.527 55.401 56.287 -0.599 0.000 0.888 116 K CB 1.407 33.560 32.500 -0.578 0.000 1.078 116 K HN 0.533 nan 8.250 nan 0.000 0.459 117 I N 3.801 123.917 120.570 -0.756 0.000 2.339 117 I HA 0.192 4.347 4.170 -0.024 0.000 0.290 117 I C -0.298 175.496 176.117 -0.539 0.000 0.994 117 I CA -0.661 60.248 61.300 -0.651 0.000 1.191 117 I CB 0.725 38.305 38.000 -0.700 0.000 1.343 117 I HN 0.479 nan 8.210 nan 0.000 0.458 118 F N 6.168 126.079 119.950 -0.065 0.000 2.640 118 F HA 0.535 5.048 4.527 -0.023 0.000 0.354 118 F C 0.822 176.586 175.800 -0.059 0.000 1.213 118 F CA -0.128 57.847 58.000 -0.042 0.000 1.314 118 F CB -0.027 38.965 39.000 -0.014 0.000 1.679 118 F HN 0.516 nan 8.300 nan 0.000 0.622 119 A N 0.446 123.232 122.820 -0.056 0.000 2.581 119 A HA 0.790 5.095 4.320 -0.024 0.000 0.290 119 A C -0.808 176.567 177.584 -0.349 0.000 1.119 119 A CA -0.744 51.137 52.037 -0.260 0.000 0.670 119 A CB 1.159 19.794 19.000 -0.608 0.000 1.280 119 A HN 0.234 nan 8.150 nan 0.000 0.425 120 S N -0.287 115.115 115.700 -0.498 0.000 2.500 120 S HA 0.913 5.368 4.470 -0.024 0.000 0.301 120 S C -0.988 173.294 174.600 -0.530 0.000 1.092 120 S CA -0.437 57.587 58.200 -0.293 0.000 1.030 120 S CB 0.737 63.876 63.200 -0.101 0.000 1.031 120 S HN 0.678 nan 8.310 nan 0.000 0.483 121 F N 0.720 120.687 119.950 0.029 0.000 2.640 121 F HA 0.678 5.191 4.527 -0.023 0.000 0.324 121 F C -2.317 173.510 175.800 0.046 0.000 1.077 121 F CA -2.234 55.793 58.000 0.045 0.000 0.965 121 F CB 1.004 40.061 39.000 0.095 0.000 1.351 121 F HN 0.386 nan 8.300 nan 0.000 0.487 122 P HA 0.379 nan 4.420 nan 0.000 0.271 122 P C -0.690 176.662 177.300 0.085 0.000 1.216 122 P CA -0.098 63.084 63.100 0.136 0.000 0.776 122 P CB 0.826 32.583 31.700 0.094 0.000 0.881 123 G N 1.198 110.031 108.800 0.055 0.000 2.733 123 G HA2 0.494 4.440 3.960 -0.024 0.000 0.297 123 G HA3 0.494 4.440 3.960 -0.024 0.000 0.297 123 G C -0.725 174.148 174.900 -0.045 0.000 1.422 123 G CA -0.700 44.334 45.100 -0.111 0.000 0.942 123 G HN 0.473 nan 8.290 nan 0.000 0.510 124 D N -1.268 119.055 120.400 -0.129 0.000 2.525 124 D HA 0.230 4.856 4.640 -0.024 0.000 0.231 124 D C 0.451 176.790 176.300 0.064 0.000 1.216 124 D CA -0.027 54.014 54.000 0.069 0.000 0.813 124 D CB 1.096 41.923 40.800 0.045 0.000 1.108 124 D HN 0.468 nan 8.370 nan 0.000 0.524 125 T N -0.607 113.793 114.554 -0.256 0.000 2.952 125 T HA 0.618 4.953 4.350 -0.024 0.000 0.305 125 T C -2.023 172.444 174.700 -0.388 0.000 1.064 125 T CA -0.560 61.489 62.100 -0.084 0.000 1.008 125 T CB 0.702 69.549 68.868 -0.035 0.000 1.078 125 T HN -0.067 nan 8.240 nan 0.000 0.459 126 F N 2.649 122.661 119.950 0.104 0.000 2.588 126 F HA 0.531 5.044 4.527 -0.024 0.000 0.314 126 F C -0.571 175.333 175.800 0.175 0.000 1.069 126 F CA -1.285 56.796 58.000 0.134 0.000 0.931 126 F CB 1.247 40.304 39.000 0.094 0.000 1.260 126 F HN 0.573 nan 8.300 nan 0.000 0.465 127 Y N 5.064 125.484 120.300 0.201 0.000 2.346 127 Y HA 0.392 4.927 4.550 -0.025 0.000 0.330 127 Y C -2.169 173.789 175.900 0.097 0.000 1.178 127 Y CA -2.236 55.921 58.100 0.096 0.000 1.331 127 Y CB 0.595 39.022 38.460 -0.055 0.000 1.253 127 Y HN 0.296 nan 8.280 nan 0.000 0.529 128 P HA 0.116 nan 4.420 nan 0.000 0.271 128 P C -2.744 174.438 177.300 -0.197 0.000 1.244 128 P CA -1.265 61.670 63.100 -0.274 0.000 0.793 128 P CB -0.119 31.405 31.700 -0.293 0.000 0.984 129 P HA 0.202 nan 4.420 nan 0.000 0.268 129 P C -0.293 176.984 177.300 -0.038 0.000 1.205 129 P CA 0.467 63.556 63.100 -0.019 0.000 0.771 129 P CB 0.172 31.873 31.700 0.002 0.000 0.858 130 I N 1.610 122.159 120.570 -0.035 0.000 2.306 130 I HA 0.120 4.275 4.170 -0.024 0.000 0.288 130 I C 0.751 176.908 176.117 0.067 0.000 1.036 130 I CA -0.400 60.843 61.300 -0.095 0.000 1.221 130 I CB 0.879 38.656 38.000 -0.372 0.000 1.385 130 I HN 0.271 nan 8.210 nan 0.000 0.472 131 S N 3.860 119.684 115.700 0.206 0.000 2.516 131 S HA 0.029 4.484 4.470 -0.024 0.000 0.282 131 S C 0.826 175.547 174.600 0.201 0.000 1.286 131 S CA -0.374 57.932 58.200 0.176 0.000 1.066 131 S CB 0.393 63.682 63.200 0.147 0.000 0.884 131 S HN 0.562 nan 8.310 nan 0.000 0.491 132 D N 2.915 123.399 120.400 0.139 0.000 2.310 132 D HA -0.032 4.594 4.640 -0.024 0.000 0.212 132 D C 0.969 177.329 176.300 0.100 0.000 0.965 132 D CA 0.849 54.933 54.000 0.140 0.000 0.879 132 D CB 0.105 40.969 40.800 0.107 0.000 0.921 132 D HN 0.564 nan 8.370 nan 0.000 0.510 133 D N -0.148 120.293 120.400 0.067 0.000 2.289 133 D HA -0.064 4.561 4.640 -0.024 0.000 0.207 133 D C 1.625 177.911 176.300 -0.023 0.000 0.966 133 D CA 0.674 54.687 54.000 0.022 0.000 0.868 133 D CB 0.317 41.124 40.800 0.012 0.000 0.943 133 D HN 0.199 nan 8.370 nan 0.000 0.514 134 E N -1.191 118.990 120.200 -0.032 0.000 2.330 134 E HA 0.086 4.421 4.350 -0.024 0.000 0.200 134 E C -0.306 176.045 176.600 -0.416 0.000 0.922 134 E CA 0.225 56.474 56.400 -0.251 0.000 0.935 134 E CB 0.500 30.010 29.700 -0.316 0.000 0.917 134 E HN 0.060 nan 8.360 nan 0.000 0.491 135 W N 0.990 122.313 121.300 0.038 0.000 2.719 135 W HA 0.435 5.080 4.660 -0.025 0.000 0.352 135 W C -0.571 176.049 176.519 0.169 0.000 1.085 135 W CA -0.793 56.607 57.345 0.092 0.000 1.187 135 W CB 1.209 30.696 29.460 0.046 0.000 1.417 135 W HN -0.158 nan 8.180 nan 0.000 0.557 136 E N 0.686 121.179 120.200 0.489 0.000 2.356 136 E HA 0.533 4.869 4.350 -0.024 0.000 0.275 136 E C -1.231 175.535 176.600 0.277 0.000 0.904 136 E CA -0.936 55.665 56.400 0.335 0.000 0.757 136 E CB 1.836 31.638 29.700 0.170 0.000 1.232 136 E HN 0.374 nan 8.360 nan 0.000 0.442 137 I N 2.549 123.169 120.570 0.083 0.000 2.556 137 I HA 0.010 4.165 4.170 -0.024 0.000 0.284 137 I C 1.015 177.105 176.117 -0.044 0.000 1.114 137 I CA -0.172 61.025 61.300 -0.171 0.000 1.418 137 I CB 1.181 39.060 38.000 -0.202 0.000 1.394 137 I HN 0.605 nan 8.210 nan 0.000 0.552 138 V N 1.368 121.249 119.914 -0.054 0.000 3.604 138 V HA 0.302 4.407 4.120 -0.024 0.000 0.277 138 V C 0.385 176.475 176.094 -0.005 0.000 1.399 138 V CA -0.029 62.267 62.300 -0.007 0.000 1.034 138 V CB 0.520 32.349 31.823 0.011 0.000 0.824 138 V HN 0.665 nan 8.190 nan 0.000 0.439 139 S N -0.508 115.178 115.700 -0.023 0.000 2.543 139 S HA 0.707 5.162 4.470 -0.024 0.000 0.273 139 S C -2.072 172.561 174.600 0.055 0.000 1.152 139 S CA -0.444 57.772 58.200 0.027 0.000 0.910 139 S CB 2.173 65.388 63.200 0.025 0.000 1.105 139 S HN 0.497 nan 8.310 nan 0.000 0.465 140 Y N 2.324 122.608 120.300 -0.026 0.000 2.396 140 Y HA 0.567 5.103 4.550 -0.024 0.000 0.332 140 Y C -0.971 174.944 175.900 0.025 0.000 1.034 140 Y CA -0.235 57.853 58.100 -0.020 0.000 1.057 140 Y CB 2.106 40.541 38.460 -0.043 0.000 1.220 140 Y HN 0.600 nan 8.280 nan 0.000 0.440 141 T N 8.250 122.690 114.554 -0.189 0.000 2.930 141 T HA 0.327 4.663 4.350 -0.024 0.000 0.313 141 T C -2.898 171.736 174.700 -0.109 0.000 1.019 141 T CA -1.391 60.711 62.100 0.002 0.000 1.004 141 T CB 1.445 70.381 68.868 0.113 0.000 0.987 141 T HN 0.338 nan 8.240 nan 0.000 0.456 142 P HA 0.293 nan 4.420 nan 0.000 0.266 142 P C 0.363 177.570 177.300 -0.154 0.000 1.195 142 P CA 0.085 63.158 63.100 -0.044 0.000 0.768 142 P CB 0.549 32.288 31.700 0.064 0.000 0.838 143 G N 1.267 109.790 108.800 -0.462 0.000 2.488 143 G HA2 0.544 4.489 3.960 -0.024 0.000 0.318 143 G HA3 0.544 4.489 3.960 -0.024 0.000 0.318 143 G C -0.429 174.238 174.900 -0.387 0.000 1.188 143 G CA -0.856 43.858 45.100 -0.643 0.000 0.944 143 G HN 0.541 nan 8.290 nan 0.000 0.495 144 G N -0.156 108.607 108.800 -0.062 0.000 2.428 144 G HA2 0.446 4.391 3.960 -0.024 0.000 0.320 144 G HA3 0.446 4.391 3.960 -0.024 0.000 0.320 144 G C -0.002 174.996 174.900 0.163 0.000 1.098 144 G CA -0.564 44.569 45.100 0.055 0.000 0.984 144 G HN 0.591 nan 8.290 nan 0.000 0.444 145 K N 2.656 123.119 120.400 0.104 0.000 2.383 145 K HA 0.292 4.597 4.320 -0.024 0.000 0.286 145 K C -0.419 176.222 176.600 0.068 0.000 1.051 145 K CA -0.111 56.247 56.287 0.119 0.000 0.974 145 K CB 0.484 33.033 32.500 0.083 0.000 0.968 145 K HN 0.705 nan 8.250 nan 0.000 0.475 146 D N 1.843 122.276 120.400 0.055 0.000 2.921 146 D HA -0.038 4.588 4.640 -0.024 0.000 0.329 146 D C 0.628 176.935 176.300 0.011 0.000 1.293 146 D CA -0.603 53.416 54.000 0.032 0.000 0.964 146 D CB 0.118 40.944 40.800 0.044 0.000 1.435 146 D HN 0.459 nan 8.370 nan 0.000 0.548 147 E N 0.633 120.840 120.200 0.012 0.000 2.204 147 E HA -0.203 4.132 4.350 -0.024 0.000 0.195 147 E C 0.927 177.537 176.600 0.016 0.000 0.990 147 E CA 1.276 57.680 56.400 0.007 0.000 0.821 147 E CB -0.232 29.476 29.700 0.012 0.000 0.750 147 E HN 0.549 nan 8.360 nan 0.000 0.477 148 K N 0.136 120.552 120.400 0.027 0.000 2.262 148 K HA 0.131 4.437 4.320 -0.024 0.000 0.200 148 K C 0.415 177.029 176.600 0.024 0.000 1.049 148 K CA 0.370 56.681 56.287 0.039 0.000 0.979 148 K CB 0.300 32.825 32.500 0.042 0.000 0.773 148 K HN 0.033 nan 8.250 nan 0.000 0.474 149 N N 1.658 120.364 118.700 0.011 0.000 2.776 149 N HA 0.152 4.878 4.740 -0.024 0.000 0.245 149 N C -2.548 172.944 175.510 -0.029 0.000 1.121 149 N CA -1.152 51.894 53.050 -0.007 0.000 0.852 149 N CB 1.634 40.129 38.487 0.014 0.000 1.142 149 N HN -0.133 nan 8.380 nan 0.000 0.514 150 P HA 0.038 nan 4.420 nan 0.000 0.252 150 P C -0.863 176.060 177.300 -0.628 0.000 1.265 150 P CA 0.886 63.730 63.100 -0.426 0.000 0.775 150 P CB -0.134 31.147 31.700 -0.698 0.000 1.128 151 Y N -1.380 118.979 120.300 0.098 0.000 2.562 151 Y HA 0.265 4.800 4.550 -0.025 0.000 0.345 151 Y C 0.770 176.786 175.900 0.193 0.000 1.045 151 Y CA -1.364 56.806 58.100 0.116 0.000 1.028 151 Y CB 1.336 39.860 38.460 0.107 0.000 1.297 151 Y HN -0.311 nan 8.280 nan 0.000 0.463 152 E N 3.519 123.927 120.200 0.347 0.000 2.373 152 E HA 0.136 4.471 4.350 -0.024 0.000 0.267 152 E C -0.519 176.290 176.600 0.348 0.000 1.032 152 E CA 0.230 56.809 56.400 0.299 0.000 0.889 152 E CB 0.578 30.451 29.700 0.289 0.000 0.984 152 E HN 0.742 nan 8.360 nan 0.000 0.425 153 H N -1.698 117.408 119.070 0.060 0.000 2.918 153 H HA 0.773 5.314 4.556 -0.024 0.000 0.303 153 H C -1.603 173.531 175.328 -0.324 0.000 1.380 153 H CA -1.164 54.687 56.048 -0.329 0.000 1.134 153 H CB 1.251 30.721 29.762 -0.486 0.000 1.842 153 H HN 0.480 nan 8.280 nan 0.000 0.533 154 A N 0.728 123.163 122.820 -0.642 0.000 2.566 154 A HA 0.552 4.858 4.320 -0.024 0.000 0.297 154 A C -2.035 175.014 177.584 -0.892 0.000 1.059 154 A CA -0.774 50.830 52.037 -0.722 0.000 0.691 154 A CB 1.190 19.883 19.000 -0.513 0.000 1.282 154 A HN 0.409 nan 8.150 nan 0.000 0.401 155 F N 1.869 121.535 119.950 -0.473 0.000 2.391 155 F HA 0.603 5.116 4.527 -0.024 0.000 0.359 155 F C 0.222 175.784 175.800 -0.396 0.000 1.122 155 F CA -0.131 57.596 58.000 -0.454 0.000 1.120 155 F CB 1.149 39.796 39.000 -0.588 0.000 1.142 155 F HN 0.320 nan 8.300 nan 0.000 0.483 156 I N 4.551 125.025 120.570 -0.160 0.000 2.603 156 I HA 0.491 4.646 4.170 -0.024 0.000 0.300 156 I C -0.568 175.493 176.117 -0.093 0.000 1.017 156 I CA -0.827 60.354 61.300 -0.198 0.000 1.098 156 I CB 2.393 40.249 38.000 -0.241 0.000 1.279 156 I HN 0.413 nan 8.210 nan 0.000 0.437 157 I N 4.952 125.415 120.570 -0.178 0.000 2.436 157 I HA 0.367 4.522 4.170 -0.024 0.000 0.289 157 I C -1.199 174.793 176.117 -0.208 0.000 1.010 157 I CA -0.558 60.635 61.300 -0.179 0.000 1.098 157 I CB 1.498 39.379 38.000 -0.199 0.000 1.266 157 I HN 0.403 nan 8.210 nan 0.000 0.434 158 Y N 4.138 124.393 120.300 -0.075 0.000 2.420 158 Y HA 0.555 5.090 4.550 -0.025 0.000 0.334 158 Y C 0.123 176.138 175.900 0.192 0.000 1.094 158 Y CA -0.560 57.578 58.100 0.063 0.000 1.126 158 Y CB 1.740 40.199 38.460 -0.001 0.000 1.217 158 Y HN 0.473 nan 8.280 nan 0.000 0.462 159 E N 1.121 121.617 120.200 0.492 0.000 2.369 159 E HA 0.441 4.776 4.350 -0.024 0.000 0.270 159 E C -1.071 175.725 176.600 0.327 0.000 0.909 159 E CA -1.304 55.347 56.400 0.419 0.000 0.775 159 E CB 1.946 31.749 29.700 0.172 0.000 1.270 159 E HN 0.490 nan 8.360 nan 0.000 0.445 160 R N 1.594 122.066 120.500 -0.046 0.000 2.590 160 R HA 0.135 4.460 4.340 -0.024 0.000 0.274 160 R C 0.340 176.542 176.300 -0.164 0.000 1.061 160 R CA 0.204 56.074 56.100 -0.383 0.000 1.081 160 R CB 0.514 30.505 30.300 -0.516 0.000 0.984 160 R HN 0.265 nan 8.270 nan 0.000 0.448 161 K N 0.000 120.298 120.400 -0.171 0.000 2.780 161 K HA 0.000 4.305 4.320 -0.024 0.000 0.191 161 K CA 0.000 56.239 56.287 -0.079 0.000 0.838 161 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543