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 1jxq_1_B DATA FIRST_RESID 148 DATA SEQUENCE NADLAYILMX XXXECGHCLI INNVNFCGLR TRTGSNIDCE KLRRRFSSLH DATA SEQUENCE FMVEVKGDLT AKKMVLALLE LARQDXHGAL DCCVVVILSH GCPGAVYGTD DATA SEQUENCE GXXXXXCPVS VEKIVNIFNG TSCPSLGGKP KLFFIQACGG XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSSLPTPSDI FVSYSTFPGF VSWRDPKSGS DATA SEQUENCE WYVETLDDIF EQWAHSEDLQ SLLLRVANAV SVKGIYKQMP GCFXNFLRKK DATA SEQUENCE LFFKTS 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 148 N HA 0.000 nan 4.740 nan 0.000 0.220 148 N C 0.000 175.496 175.510 -0.023 0.000 1.280 148 N CA 0.000 53.036 53.050 -0.024 0.000 0.885 148 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 149 A N -0.457 122.349 122.820 -0.023 0.000 2.826 149 A HA -0.191 4.127 4.320 -0.002 0.000 0.274 149 A C 0.518 178.082 177.584 -0.033 0.000 1.443 149 A CA 2.289 54.311 52.037 -0.024 0.000 0.833 149 A CB -2.429 16.559 19.000 -0.021 0.000 1.023 149 A HN 1.661 nan 8.150 nan 0.000 0.600 150 D N -3.409 116.966 120.400 -0.041 0.000 2.981 150 D HA -0.191 4.448 4.640 -0.002 0.000 0.223 150 D C 0.413 176.657 176.300 -0.093 0.000 1.151 150 D CA 1.593 55.553 54.000 -0.067 0.000 0.827 150 D CB -1.488 39.278 40.800 -0.057 0.000 1.101 150 D HN 0.780 nan 8.370 nan 0.000 0.426 151 L N -1.478 119.704 121.223 -0.067 0.000 2.529 151 L HA 0.472 4.811 4.340 -0.002 0.000 0.223 151 L C 1.092 177.921 176.870 -0.070 0.000 1.113 151 L CA 0.821 55.623 54.840 -0.062 0.000 0.861 151 L CB 0.049 42.097 42.059 -0.018 0.000 1.012 151 L HN 0.269 nan 8.230 nan 0.000 0.461 152 A N -1.542 121.238 122.820 -0.068 0.000 2.515 152 A HA 0.584 4.903 4.320 -0.002 0.000 0.298 152 A C -1.563 175.987 177.584 -0.056 0.000 1.059 152 A CA -0.489 51.537 52.037 -0.019 0.000 0.698 152 A CB 0.666 19.773 19.000 0.178 0.000 1.289 152 A HN 0.035 nan 8.150 nan 0.000 0.404 153 Y N 1.630 121.945 120.300 0.024 0.000 2.425 153 Y HA 0.247 4.797 4.550 -0.001 0.000 0.331 153 Y C 0.785 176.699 175.900 0.022 0.000 1.157 153 Y CA 0.086 58.194 58.100 0.013 0.000 1.372 153 Y CB 0.497 38.951 38.460 -0.010 0.000 1.253 153 Y HN 0.352 nan 8.280 nan 0.000 0.536 154 I N 5.235 125.904 120.570 0.166 0.000 2.337 154 I HA 0.073 4.242 4.170 -0.002 0.000 0.291 154 I C -0.610 175.557 176.117 0.083 0.000 1.046 154 I CA -0.515 60.842 61.300 0.094 0.000 1.324 154 I CB 0.094 38.130 38.000 0.059 0.000 1.409 154 I HN 0.389 nan 8.210 nan 0.000 0.494 155 L N 8.028 129.284 121.223 0.055 0.000 2.298 155 L HA 0.470 4.809 4.340 -0.002 0.000 0.284 155 L C 0.253 177.113 176.870 -0.018 0.000 1.013 155 L CA -0.471 54.380 54.840 0.019 0.000 0.824 155 L CB 1.186 43.258 42.059 0.022 0.000 1.221 155 L HN 0.631 nan 8.230 nan 0.000 0.418 162 C N 3.024 122.160 119.300 -0.274 0.000 2.535 162 C HA 0.882 5.341 4.460 -0.002 0.000 0.310 162 C C 1.120 175.901 174.990 -0.350 0.000 1.344 162 C CA 1.078 59.851 59.018 -0.408 0.000 1.831 162 C CB -0.738 26.551 27.740 -0.751 0.000 2.284 162 C HN 0.856 nan 8.230 nan 0.000 0.523 163 G N -0.952 107.649 108.800 -0.331 0.000 2.325 163 G HA2 0.306 4.265 3.960 -0.002 0.000 0.295 163 G HA3 0.306 4.265 3.960 -0.002 0.000 0.295 163 G C -1.881 173.137 174.900 0.197 0.000 1.274 163 G CA -0.517 44.599 45.100 0.027 0.000 0.857 163 G HN 0.300 nan 8.290 nan 0.000 0.499 164 H N -1.130 118.172 119.070 0.386 0.000 2.472 164 H HA 0.617 5.172 4.556 -0.002 0.000 0.335 164 H C -0.540 174.900 175.328 0.187 0.000 1.136 164 H CA 0.003 56.222 56.048 0.284 0.000 1.264 164 H CB 1.701 31.617 29.762 0.257 0.000 1.486 164 H HN 0.644 nan 8.280 nan 0.000 0.517 165 C N 5.416 124.839 119.300 0.205 0.000 2.446 165 C HA 0.467 4.926 4.460 -0.002 0.000 0.329 165 C C -1.133 173.821 174.990 -0.061 0.000 1.166 165 C CA -0.768 58.188 59.018 -0.103 0.000 1.341 165 C CB -0.472 27.098 27.740 -0.283 0.000 1.970 165 C HN 0.648 nan 8.230 nan 0.000 0.452 166 L N 7.305 128.462 121.223 -0.110 0.000 2.322 166 L HA 0.754 5.093 4.340 -0.002 0.000 0.281 166 L C -0.773 176.049 176.870 -0.081 0.000 1.014 166 L CA -0.314 54.497 54.840 -0.048 0.000 0.815 166 L CB 1.263 43.327 42.059 0.010 0.000 1.247 166 L HN 0.694 nan 8.230 nan 0.000 0.421 167 I N 6.518 127.063 120.570 -0.041 0.000 2.382 167 I HA 0.316 4.485 4.170 -0.002 0.000 0.285 167 I C -0.674 175.446 176.117 0.005 0.000 1.007 167 I CA -0.589 60.694 61.300 -0.030 0.000 1.142 167 I CB 1.418 39.404 38.000 -0.022 0.000 1.289 167 I HN 0.402 nan 8.210 nan 0.000 0.453 168 I N 5.494 126.078 120.570 0.022 0.000 2.301 168 I HA 0.159 4.328 4.170 -0.002 0.000 0.292 168 I C 0.103 176.242 176.117 0.037 0.000 1.046 168 I CA -0.086 61.236 61.300 0.036 0.000 1.282 168 I CB 0.537 38.573 38.000 0.059 0.000 1.409 168 I HN 0.526 nan 8.210 nan 0.000 0.484 169 N N 6.449 125.163 118.700 0.024 0.000 2.558 169 N HA 0.214 4.953 4.740 -0.002 0.000 0.242 169 N C -0.879 174.639 175.510 0.013 0.000 0.979 169 N CA -0.381 52.684 53.050 0.026 0.000 0.931 169 N CB 0.411 38.908 38.487 0.018 0.000 1.122 169 N HN 0.292 nan 8.380 nan 0.000 0.508 170 N N 2.485 121.209 118.700 0.040 0.000 2.426 170 N HA 0.244 4.983 4.740 -0.002 0.000 0.257 170 N C 0.409 175.962 175.510 0.071 0.000 1.002 170 N CA -0.356 52.684 53.050 -0.016 0.000 0.942 170 N CB 1.921 40.437 38.487 0.047 0.000 1.112 170 N HN 0.234 nan 8.380 nan 0.000 0.499 171 V N 1.442 121.338 119.914 -0.031 0.000 3.090 171 V HA 0.187 4.306 4.120 -0.002 0.000 0.237 171 V C 0.081 176.273 176.094 0.164 0.000 1.209 171 V CA 0.464 62.833 62.300 0.115 0.000 1.209 171 V CB 0.166 32.019 31.823 0.050 0.000 0.971 171 V HN 0.561 nan 8.190 nan 0.000 0.477 172 N N 0.944 119.588 118.700 -0.094 0.000 2.444 172 N HA 0.498 5.237 4.740 -0.002 0.000 0.262 172 N C -1.487 173.866 175.510 -0.262 0.000 0.974 172 N CA -0.038 52.993 53.050 -0.031 0.000 0.933 172 N CB 1.569 40.034 38.487 -0.038 0.000 1.137 172 N HN 0.137 nan 8.380 nan 0.000 0.498 173 F N 0.230 120.212 119.950 0.053 0.000 2.507 173 F HA 0.255 4.781 4.527 -0.002 0.000 0.327 173 F C 1.917 177.725 175.800 0.012 0.000 1.068 173 F CA -1.277 56.747 58.000 0.041 0.000 0.965 173 F CB 0.758 39.792 39.000 0.056 0.000 1.192 173 F HN 0.516 nan 8.300 nan 0.000 0.476 174 C N -0.319 119.059 119.300 0.130 0.000 2.429 174 C HA 0.060 4.519 4.460 -0.002 0.000 0.277 174 C C 2.199 177.229 174.990 0.067 0.000 1.262 174 C CA 0.946 60.006 59.018 0.070 0.000 1.733 174 C CB -1.505 26.260 27.740 0.042 0.000 2.010 174 C HN 0.941 nan 8.230 nan 0.000 0.483 175 G N 0.593 109.341 108.800 -0.087 0.000 3.124 175 G HA2 0.350 4.308 3.960 -0.002 0.000 0.212 175 G HA3 0.350 4.308 3.960 -0.002 0.000 0.212 175 G C 0.388 175.179 174.900 -0.180 0.000 1.181 175 G CA -0.328 44.709 45.100 -0.104 0.000 0.803 175 G HN 0.620 nan 8.290 nan 0.000 0.529 176 L N 1.480 122.555 121.223 -0.247 0.000 2.313 176 L HA 0.328 4.667 4.340 -0.002 0.000 0.282 176 L C 0.744 177.460 176.870 -0.257 0.000 1.092 176 L CA -0.740 53.800 54.840 -0.500 0.000 0.831 176 L CB 0.891 42.461 42.059 -0.816 0.000 1.159 176 L HN 0.101 nan 8.230 nan 0.000 0.442 177 R N 1.570 121.948 120.500 -0.203 0.000 2.734 177 R HA 0.112 4.450 4.340 -0.002 0.000 0.266 177 R C 0.045 176.465 176.300 0.200 0.000 1.044 177 R CA -0.242 55.875 56.100 0.028 0.000 1.128 177 R CB 0.165 30.488 30.300 0.038 0.000 1.010 177 R HN 0.501 nan 8.270 nan 0.000 0.461 178 T N 2.546 117.211 114.554 0.186 0.000 2.916 178 T HA 0.030 4.379 4.350 -0.002 0.000 0.303 178 T C 0.687 175.494 174.700 0.179 0.000 1.025 178 T CA 0.161 62.401 62.100 0.232 0.000 1.142 178 T CB 0.304 69.256 68.868 0.140 0.000 0.947 178 T HN 0.317 nan 8.240 nan 0.000 0.544 179 R N 2.641 123.255 120.500 0.191 0.000 3.956 179 R HA 0.159 4.498 4.340 -0.002 0.000 0.237 179 R C 0.672 177.018 176.300 0.077 0.000 1.552 179 R CA -0.346 55.804 56.100 0.084 0.000 1.529 179 R CB -0.139 30.171 30.300 0.015 0.000 1.376 179 R HN 0.737 nan 8.270 nan 0.000 0.733 180 T N -2.238 112.352 114.554 0.059 0.000 2.916 180 T HA 0.323 4.672 4.350 -0.002 0.000 0.303 180 T C 1.316 176.029 174.700 0.021 0.000 1.025 180 T CA 0.374 62.491 62.100 0.029 0.000 1.142 180 T CB 1.527 70.396 68.868 0.002 0.000 0.947 180 T HN 0.605 nan 8.240 nan 0.000 0.544 181 G N 1.614 110.428 108.800 0.022 0.000 2.238 181 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.217 181 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.217 181 G C 1.185 176.119 174.900 0.057 0.000 0.996 181 G CA 0.663 45.783 45.100 0.034 0.000 0.632 181 G HN 1.054 nan 8.290 nan 0.000 0.503 182 S N 0.468 116.202 115.700 0.056 0.000 2.423 182 S HA -0.054 4.414 4.470 -0.002 0.000 0.231 182 S C 2.192 176.816 174.600 0.039 0.000 1.014 182 S CA 1.696 59.929 58.200 0.056 0.000 0.965 182 S CB -0.336 62.898 63.200 0.056 0.000 0.785 182 S HN 0.519 nan 8.310 nan 0.000 0.495 183 N N 1.783 120.500 118.700 0.028 0.000 2.188 183 N HA -0.026 4.712 4.740 -0.002 0.000 0.184 183 N C 1.690 177.206 175.510 0.011 0.000 1.018 183 N CA 1.159 54.218 53.050 0.016 0.000 0.858 183 N CB -0.379 38.114 38.487 0.010 0.000 0.989 183 N HN 0.395 nan 8.380 nan 0.000 0.426 184 I N 1.863 122.443 120.570 0.015 0.000 2.163 184 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 184 I C 1.537 177.657 176.117 0.005 0.000 1.085 184 I CA 1.365 62.670 61.300 0.009 0.000 1.347 184 I CB -1.091 36.921 38.000 0.020 0.000 1.044 184 I HN 0.041 nan 8.210 nan 0.000 0.408 185 D N 0.401 120.814 120.400 0.022 0.000 2.104 185 D HA -0.203 4.436 4.640 -0.002 0.000 0.194 185 D C 2.339 178.637 176.300 -0.003 0.000 0.994 185 D CA 1.279 55.290 54.000 0.018 0.000 0.830 185 D CB -0.686 40.146 40.800 0.052 0.000 0.959 185 D HN 0.355 nan 8.370 nan 0.000 0.452 186 C N 0.962 120.266 119.300 0.007 0.000 2.413 186 C HA -0.159 4.299 4.460 -0.002 0.000 0.276 186 C C 2.636 177.619 174.990 -0.011 0.000 1.248 186 C CA 1.240 60.260 59.018 0.002 0.000 1.742 186 C CB -0.767 26.978 27.740 0.009 0.000 2.017 186 C HN 0.224 nan 8.230 nan 0.000 0.481 187 E N 0.877 121.068 120.200 -0.015 0.000 2.110 187 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 187 E C 2.167 178.740 176.600 -0.045 0.000 0.988 187 E CA 1.613 57.998 56.400 -0.024 0.000 0.804 187 E CB -0.286 29.402 29.700 -0.021 0.000 0.745 187 E HN 0.633 nan 8.360 nan 0.000 0.458 188 K N -0.249 120.115 120.400 -0.059 0.000 2.026 188 K HA -0.082 4.237 4.320 -0.002 0.000 0.208 188 K C 2.231 178.746 176.600 -0.142 0.000 1.048 188 K CA 1.480 57.706 56.287 -0.101 0.000 0.929 188 K CB -0.205 32.228 32.500 -0.111 0.000 0.713 188 K HN 0.180 nan 8.250 nan 0.000 0.439 189 L N 0.341 121.492 121.223 -0.120 0.000 2.056 189 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 189 L C 2.728 179.580 176.870 -0.030 0.000 1.078 189 L CA 0.991 55.756 54.840 -0.125 0.000 0.749 189 L CB -0.400 41.633 42.059 -0.044 0.000 0.901 189 L HN 0.197 nan 8.230 nan 0.000 0.433 190 R N 0.618 121.115 120.500 -0.005 0.000 2.083 190 R HA -0.236 4.103 4.340 -0.002 0.000 0.237 190 R C 2.469 178.770 176.300 0.002 0.000 1.137 190 R CA 1.848 57.962 56.100 0.023 0.000 0.951 190 R CB -0.120 30.185 30.300 0.009 0.000 0.851 190 R HN 0.108 nan 8.270 nan 0.000 0.434 191 R N 0.580 121.055 120.500 -0.042 0.000 2.096 191 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 191 R C 2.304 178.547 176.300 -0.095 0.000 1.127 191 R CA 1.950 58.014 56.100 -0.060 0.000 0.968 191 R CB -0.310 29.947 30.300 -0.072 0.000 0.861 191 R HN 0.147 nan 8.270 nan 0.000 0.440 192 R N -0.530 119.867 120.500 -0.172 0.000 2.064 192 R HA -0.046 4.293 4.340 -0.002 0.000 0.228 192 R C 1.851 177.960 176.300 -0.319 0.000 1.144 192 R CA 2.070 57.983 56.100 -0.311 0.000 0.932 192 R CB -0.900 29.070 30.300 -0.550 0.000 0.833 192 R HN 0.294 nan 8.270 nan 0.000 0.429 193 F N 0.525 120.372 119.950 -0.172 0.000 2.494 193 F HA -0.070 4.456 4.527 -0.002 0.000 0.298 193 F C 2.546 178.390 175.800 0.073 0.000 1.106 193 F CA 1.182 59.112 58.000 -0.117 0.000 1.452 193 F CB -0.118 38.728 39.000 -0.255 0.000 1.085 193 F HN 0.185 nan 8.300 nan 0.000 0.569 194 S N -0.751 115.028 115.700 0.132 0.000 2.357 194 S HA -0.141 4.328 4.470 -0.002 0.000 0.221 194 S C 2.321 176.935 174.600 0.022 0.000 1.031 194 S CA 1.448 59.704 58.200 0.093 0.000 0.982 194 S CB -0.288 62.926 63.200 0.024 0.000 0.853 194 S HN 0.269 nan 8.310 nan 0.000 0.458 195 S N 1.619 117.306 115.700 -0.021 0.000 2.400 195 S HA 0.062 4.530 4.470 -0.002 0.000 0.232 195 S C 1.332 175.972 174.600 0.066 0.000 1.025 195 S CA 0.800 58.971 58.200 -0.049 0.000 0.993 195 S CB -0.336 62.833 63.200 -0.052 0.000 0.808 195 S HN 0.472 nan 8.310 nan 0.000 0.478 196 L N 1.103 122.424 121.223 0.163 0.000 2.682 196 L HA 0.172 4.511 4.340 -0.002 0.000 0.240 196 L C -0.218 176.915 176.870 0.439 0.000 1.178 196 L CA 0.003 55.049 54.840 0.345 0.000 0.970 196 L CB -0.888 41.326 42.059 0.258 0.000 1.179 196 L HN 0.338 nan 8.230 nan 0.000 0.435 197 H N -2.737 116.383 119.070 0.083 0.000 2.839 197 H HA -0.178 4.377 4.556 -0.002 0.000 0.298 197 H C -0.477 174.742 175.328 -0.182 0.000 1.224 197 H CA 0.448 56.466 56.048 -0.051 0.000 1.144 197 H CB -2.399 27.294 29.762 -0.114 0.000 1.372 197 H HN 0.184 nan 8.280 nan 0.000 0.408 198 F N -0.445 119.591 119.950 0.144 0.000 2.483 198 F HA 0.440 4.965 4.527 -0.002 0.000 0.329 198 F C 1.028 176.867 175.800 0.065 0.000 1.064 198 F CA -0.999 57.067 58.000 0.109 0.000 0.986 198 F CB 0.976 40.053 39.000 0.129 0.000 1.218 198 F HN -0.053 nan 8.300 nan 0.000 0.484 199 M N 3.095 122.845 119.600 0.249 0.000 2.589 199 M HA 0.265 4.744 4.480 -0.002 0.000 0.340 199 M C -1.121 175.308 176.300 0.214 0.000 1.308 199 M CA -0.441 54.966 55.300 0.179 0.000 1.332 199 M CB 0.234 32.920 32.600 0.143 0.000 1.219 199 M HN 0.143 nan 8.290 nan 0.000 0.467 200 V N 2.347 122.360 119.914 0.165 0.000 2.555 200 V HA 0.144 4.263 4.120 -0.002 0.000 0.286 200 V C 0.219 176.362 176.094 0.082 0.000 1.044 200 V CA -0.137 62.230 62.300 0.112 0.000 1.026 200 V CB 0.939 32.819 31.823 0.095 0.000 0.981 200 V HN 0.717 nan 8.190 nan 0.000 0.480 201 E N 3.969 124.205 120.200 0.060 0.000 2.218 201 E HA 0.562 4.910 4.350 -0.002 0.000 0.263 201 E C -1.484 175.130 176.600 0.023 0.000 0.879 201 E CA -0.525 55.901 56.400 0.044 0.000 0.762 201 E CB 1.999 31.728 29.700 0.047 0.000 1.166 201 E HN 0.485 nan 8.360 nan 0.000 0.415 202 V N 4.122 124.048 119.914 0.018 0.000 2.716 202 V HA 0.492 4.611 4.120 -0.002 0.000 0.304 202 V C -0.230 175.870 176.094 0.010 0.000 1.053 202 V CA -0.566 61.741 62.300 0.011 0.000 0.984 202 V CB 1.658 33.486 31.823 0.009 0.000 1.021 202 V HN 0.646 nan 8.190 nan 0.000 0.467 203 K N 2.107 122.513 120.400 0.009 0.000 2.615 203 K HA 0.510 4.829 4.320 -0.002 0.000 0.249 203 K C -0.231 176.370 176.600 0.000 0.000 0.977 203 K CA -0.408 55.883 56.287 0.006 0.000 0.833 203 K CB 2.214 34.721 32.500 0.012 0.000 1.208 203 K HN 0.909 nan 8.250 nan 0.000 0.443 204 G N 1.242 110.037 108.800 -0.009 0.000 2.412 204 G HA2 0.257 4.215 3.960 -0.002 0.000 0.318 204 G HA3 0.257 4.215 3.960 -0.002 0.000 0.318 204 G C -0.416 174.457 174.900 -0.045 0.000 1.146 204 G CA -0.285 44.802 45.100 -0.022 0.000 0.882 204 G HN 0.703 nan 8.290 nan 0.000 0.501 205 D N -0.855 119.496 120.400 -0.080 0.000 3.091 205 D HA -0.146 4.493 4.640 -0.002 0.000 0.215 205 D C -0.309 175.929 176.300 -0.104 0.000 1.214 205 D CA 0.816 54.731 54.000 -0.143 0.000 0.870 205 D CB -0.414 40.301 40.800 -0.142 0.000 0.874 205 D HN 0.002 nan 8.370 nan 0.000 0.393 206 L N 1.017 122.192 121.223 -0.080 0.000 2.331 206 L HA 0.369 4.708 4.340 -0.002 0.000 0.275 206 L C 1.094 177.949 176.870 -0.025 0.000 1.022 206 L CA -0.179 54.640 54.840 -0.034 0.000 0.812 206 L CB 1.905 43.966 42.059 0.003 0.000 1.257 206 L HN -0.005 nan 8.230 nan 0.000 0.435 207 T N 1.332 115.885 114.554 -0.002 0.000 2.899 207 T HA 0.356 4.705 4.350 -0.002 0.000 0.284 207 T C 1.260 175.992 174.700 0.054 0.000 1.004 207 T CA 0.226 62.340 62.100 0.023 0.000 1.043 207 T CB 1.476 70.356 68.868 0.019 0.000 1.013 207 T HN 0.728 nan 8.240 nan 0.000 0.518 208 A N 2.074 124.943 122.820 0.081 0.000 1.892 208 A HA -0.157 4.161 4.320 -0.002 0.000 0.218 208 A C 2.218 179.841 177.584 0.065 0.000 1.188 208 A CA 1.893 53.984 52.037 0.091 0.000 0.631 208 A CB -0.586 18.477 19.000 0.104 0.000 0.822 208 A HN 0.844 nan 8.150 nan 0.000 0.447 209 K N -0.389 120.042 120.400 0.052 0.000 2.026 209 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 209 K C 2.121 178.741 176.600 0.034 0.000 1.048 209 K CA 1.797 58.107 56.287 0.039 0.000 0.929 209 K CB -0.194 32.324 32.500 0.031 0.000 0.713 209 K HN 0.455 nan 8.250 nan 0.000 0.439 210 K N 0.067 120.485 120.400 0.031 0.000 2.147 210 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 210 K C 2.185 178.807 176.600 0.036 0.000 1.049 210 K CA 1.519 57.821 56.287 0.026 0.000 0.936 210 K CB -0.063 32.447 32.500 0.016 0.000 0.722 210 K HN 0.193 nan 8.250 nan 0.000 0.446 211 M N 0.254 119.883 119.600 0.048 0.000 2.086 211 M HA -0.185 4.294 4.480 -0.002 0.000 0.261 211 M C 2.200 178.544 176.300 0.074 0.000 1.067 211 M CA 1.425 56.764 55.300 0.066 0.000 1.116 211 M CB -0.306 32.344 32.600 0.083 0.000 1.348 211 M HN -0.075 nan 8.290 nan 0.000 0.407 212 V N 0.527 120.480 119.914 0.065 0.000 2.332 212 V HA -0.258 3.861 4.120 -0.002 0.000 0.248 212 V C 2.400 178.518 176.094 0.039 0.000 1.055 212 V CA 1.311 63.645 62.300 0.058 0.000 1.038 212 V CB -0.675 31.174 31.823 0.044 0.000 0.651 212 V HN 0.415 nan 8.190 nan 0.000 0.450 213 L N 0.040 121.281 121.223 0.030 0.000 2.046 213 L HA -0.126 4.212 4.340 -0.002 0.000 0.208 213 L C 2.716 179.598 176.870 0.020 0.000 1.077 213 L CA 2.447 57.297 54.840 0.017 0.000 0.747 213 L CB -1.742 40.325 42.059 0.014 0.000 0.896 213 L HN 0.394 nan 8.230 nan 0.000 0.432 214 A N -0.370 122.471 122.820 0.035 0.000 1.902 214 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 214 A C 2.373 179.998 177.584 0.068 0.000 1.181 214 A CA 1.305 53.368 52.037 0.044 0.000 0.623 214 A CB -0.546 18.484 19.000 0.050 0.000 0.818 214 A HN 0.378 nan 8.150 nan 0.000 0.443 215 L N -0.731 120.548 121.223 0.094 0.000 1.994 215 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 215 L C 2.612 179.469 176.870 -0.022 0.000 1.071 215 L CA 1.165 56.093 54.840 0.147 0.000 0.745 215 L CB -0.574 41.610 42.059 0.208 0.000 0.892 215 L HN 0.370 nan 8.230 nan 0.000 0.431 216 L N -0.168 121.023 121.223 -0.054 0.000 2.042 216 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 216 L C 2.642 179.467 176.870 -0.075 0.000 1.076 216 L CA 1.341 56.117 54.840 -0.107 0.000 0.749 216 L CB -0.477 41.546 42.059 -0.060 0.000 0.893 216 L HN 0.334 nan 8.230 nan 0.000 0.432 217 E N 0.632 120.815 120.200 -0.028 0.000 2.153 217 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 217 E C 1.949 178.542 176.600 -0.013 0.000 0.988 217 E CA 1.248 57.637 56.400 -0.019 0.000 0.811 217 E CB -0.236 29.460 29.700 -0.007 0.000 0.746 217 E HN 0.302 nan 8.360 nan 0.000 0.466 218 L N 0.034 121.274 121.223 0.029 0.000 2.072 218 L HA 0.197 4.536 4.340 -0.002 0.000 0.205 218 L C 2.195 179.178 176.870 0.188 0.000 1.079 218 L CA 2.008 56.920 54.840 0.119 0.000 0.752 218 L CB -0.951 41.285 42.059 0.296 0.000 0.906 218 L HN 0.182 nan 8.230 nan 0.000 0.436 219 A N -0.563 122.239 122.820 -0.030 0.000 2.014 219 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 219 A C 2.304 179.922 177.584 0.056 0.000 1.163 219 A CA 1.148 53.153 52.037 -0.054 0.000 0.652 219 A CB -0.525 18.197 19.000 -0.462 0.000 0.808 219 A HN 0.484 nan 8.150 nan 0.000 0.449 220 R N -0.805 119.691 120.500 -0.005 0.000 2.316 220 R HA 0.003 4.342 4.340 -0.002 0.000 0.202 220 R C 0.770 177.059 176.300 -0.019 0.000 1.029 220 R CA 0.239 56.333 56.100 -0.010 0.000 1.018 220 R CB -0.106 30.177 30.300 -0.027 0.000 0.888 220 R HN 0.518 nan 8.270 nan 0.000 0.471 221 Q N 0.795 120.567 119.800 -0.046 0.000 2.471 221 Q HA 0.034 4.372 4.340 -0.002 0.000 0.223 221 Q C -0.587 175.276 176.000 -0.228 0.000 1.045 221 Q CA 0.445 56.128 55.803 -0.200 0.000 0.956 221 Q CB 0.874 29.367 28.738 -0.409 0.000 1.249 221 Q HN -0.016 nan 8.270 nan 0.000 0.549 225 G N 1.854 110.746 108.800 0.154 0.000 2.732 225 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.222 225 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.222 225 G C 1.525 176.478 174.900 0.088 0.000 1.203 225 G CA 1.952 47.117 45.100 0.108 0.000 0.780 225 G HN 0.441 nan 8.290 nan 0.000 0.621 226 A N -0.556 122.303 122.820 0.067 0.000 2.278 226 A HA 0.619 4.938 4.320 -0.002 0.000 0.212 226 A C 0.872 178.481 177.584 0.041 0.000 1.213 226 A CA -0.152 51.913 52.037 0.045 0.000 0.840 226 A CB -0.054 18.962 19.000 0.027 0.000 0.866 226 A HN 0.321 nan 8.150 nan 0.000 0.489 227 L N -0.817 120.448 121.223 0.071 0.000 2.375 227 L HA 0.358 4.697 4.340 -0.002 0.000 0.268 227 L C 0.269 177.183 176.870 0.073 0.000 1.058 227 L CA -0.796 54.079 54.840 0.057 0.000 0.803 227 L CB 1.113 43.227 42.059 0.092 0.000 1.212 227 L HN 0.121 nan 8.230 nan 0.000 0.451 228 D N -0.535 119.890 120.400 0.041 0.000 2.388 228 D HA 0.109 4.748 4.640 -0.002 0.000 0.208 228 D C -0.092 176.244 176.300 0.061 0.000 1.035 228 D CA 0.500 54.529 54.000 0.048 0.000 0.875 228 D CB 0.758 41.571 40.800 0.021 0.000 0.984 228 D HN 0.352 nan 8.370 nan 0.000 0.508 229 C N -0.255 119.112 119.300 0.112 0.000 3.285 229 C HA 0.638 5.097 4.460 -0.002 0.000 0.325 229 C C -1.397 173.742 174.990 0.249 0.000 1.304 229 C CA -0.846 58.271 59.018 0.166 0.000 1.319 229 C CB 1.066 28.978 27.740 0.285 0.000 1.640 229 C HN 0.321 nan 8.230 nan 0.000 0.477 230 C N 3.511 122.848 119.300 0.062 0.000 2.563 230 C HA 0.929 5.388 4.460 -0.002 0.000 0.314 230 C C -0.984 173.829 174.990 -0.295 0.000 1.199 230 C CA -0.066 58.912 59.018 -0.066 0.000 1.564 230 C CB 0.901 28.491 27.740 -0.251 0.000 2.173 230 C HN 0.859 nan 8.230 nan 0.000 0.485 231 V N 5.157 124.830 119.914 -0.402 0.000 2.760 231 V HA 0.673 4.792 4.120 -0.002 0.000 0.309 231 V C -0.781 174.972 176.094 -0.568 0.000 1.077 231 V CA -0.406 61.533 62.300 -0.601 0.000 0.910 231 V CB 2.048 33.306 31.823 -0.942 0.000 1.008 231 V HN 0.751 nan 8.190 nan 0.000 0.424 232 V N 4.916 124.486 119.914 -0.574 0.000 2.638 232 V HA 0.644 4.762 4.120 -0.002 0.000 0.306 232 V C -0.738 175.264 176.094 -0.153 0.000 1.052 232 V CA -0.544 61.534 62.300 -0.370 0.000 0.885 232 V CB 2.238 33.807 31.823 -0.423 0.000 0.999 232 V HN 0.599 nan 8.190 nan 0.000 0.424 233 V N 6.035 125.893 119.914 -0.094 0.000 2.656 233 V HA 0.607 4.726 4.120 -0.002 0.000 0.307 233 V C -0.594 175.526 176.094 0.043 0.000 1.051 233 V CA -0.449 61.858 62.300 0.013 0.000 0.893 233 V CB 2.128 33.916 31.823 -0.057 0.000 0.999 233 V HN 0.708 nan 8.190 nan 0.000 0.426 234 I N 5.324 125.943 120.570 0.082 0.000 2.499 234 I HA 0.501 4.670 4.170 -0.002 0.000 0.288 234 I C -1.052 175.102 176.117 0.062 0.000 1.048 234 I CA -0.510 60.835 61.300 0.075 0.000 1.062 234 I CB 2.071 40.129 38.000 0.097 0.000 1.238 234 I HN 0.331 nan 8.210 nan 0.000 0.426 235 L N 5.527 126.788 121.223 0.063 0.000 2.325 235 L HA 0.738 5.076 4.340 -0.002 0.000 0.281 235 L C -0.074 176.848 176.870 0.085 0.000 1.004 235 L CA -0.180 54.694 54.840 0.057 0.000 0.823 235 L CB 1.636 43.728 42.059 0.055 0.000 1.236 235 L HN 0.665 nan 8.230 nan 0.000 0.415 236 S N 0.173 115.916 115.700 0.072 0.000 2.654 236 S HA 0.351 4.820 4.470 -0.002 0.000 0.267 236 S C -1.410 173.208 174.600 0.031 0.000 1.151 236 S CA -0.750 57.535 58.200 0.142 0.000 0.873 236 S CB 1.021 64.389 63.200 0.279 0.000 1.181 236 S HN 0.616 nan 8.310 nan 0.000 0.489 237 H N 0.625 119.787 119.070 0.153 0.000 2.652 237 H HA 0.407 4.962 4.556 -0.002 0.000 0.349 237 H C 0.735 176.166 175.328 0.171 0.000 1.099 237 H CA 0.723 56.821 56.048 0.083 0.000 1.417 237 H CB 0.686 30.423 29.762 -0.042 0.000 1.457 237 H HN 0.718 nan 8.280 nan 0.000 0.568 238 G N 0.496 109.441 108.800 0.242 0.000 2.400 238 G HA2 0.298 4.256 3.960 -0.002 0.000 0.301 238 G HA3 0.298 4.256 3.960 -0.002 0.000 0.301 238 G C 0.635 175.555 174.900 0.033 0.000 1.154 238 G CA -0.381 44.792 45.100 0.122 0.000 0.852 238 G HN 0.772 nan 8.290 nan 0.000 0.511 239 C N 2.193 121.384 119.300 -0.181 0.000 2.617 239 C HA 0.467 4.926 4.460 -0.002 0.000 0.297 239 C C -1.069 173.870 174.990 -0.084 0.000 1.689 239 C CA 0.524 59.342 59.018 -0.334 0.000 2.073 239 C CB -0.341 26.979 27.740 -0.699 0.000 1.751 239 C HN 0.647 nan 8.230 nan 0.000 0.731 240 P HA 0.389 nan 4.420 nan 0.000 0.270 240 P C -0.173 177.002 177.300 -0.208 0.000 1.216 240 P CA 1.649 64.602 63.100 -0.246 0.000 0.788 240 P CB -0.269 31.237 31.700 -0.323 0.000 0.883 241 G N -0.931 107.730 108.800 -0.231 0.000 2.788 241 G HA2 0.492 4.450 3.960 -0.002 0.000 0.686 241 G HA3 0.492 4.450 3.960 -0.002 0.000 0.686 241 G C -1.108 173.792 174.900 -0.000 0.000 1.147 241 G CA -0.208 44.749 45.100 -0.238 0.000 0.755 241 G HN 0.790 nan 8.290 nan 0.000 0.634 242 A N 0.152 123.037 122.820 0.108 0.000 2.604 242 A HA 1.086 5.405 4.320 -0.002 0.000 0.295 242 A C -0.242 177.368 177.584 0.042 0.000 1.067 242 A CA 0.156 52.216 52.037 0.038 0.000 0.683 242 A CB 1.715 20.668 19.000 -0.077 0.000 1.281 242 A HN 2.503 nan 8.150 nan 0.000 0.407 243 V N -1.472 118.446 119.914 0.007 0.000 2.841 243 V HA 0.697 4.816 4.120 -0.002 0.000 0.310 243 V C -0.962 175.164 176.094 0.053 0.000 1.090 243 V CA -0.980 61.342 62.300 0.036 0.000 0.930 243 V CB 1.093 32.981 31.823 0.108 0.000 1.014 243 V HN 0.817 nan 8.190 nan 0.000 0.425 244 Y N 2.049 122.471 120.300 0.203 0.000 2.359 244 Y HA 0.601 5.150 4.550 -0.002 0.000 0.330 244 Y C 1.415 177.509 175.900 0.323 0.000 1.143 244 Y CA 0.661 58.912 58.100 0.252 0.000 1.318 244 Y CB 1.545 40.167 38.460 0.270 0.000 1.234 244 Y HN 1.028 nan 8.280 nan 0.000 0.522 245 G N 0.335 109.397 108.800 0.437 0.000 2.547 245 G HA2 0.210 4.169 3.960 -0.002 0.000 0.291 245 G HA3 0.210 4.169 3.960 -0.002 0.000 0.291 245 G C 0.906 175.953 174.900 0.246 0.000 1.211 245 G CA -0.126 45.129 45.100 0.258 0.000 0.950 245 G HN 0.712 nan 8.290 nan 0.000 0.504 246 T N -1.825 112.701 114.554 -0.047 0.000 2.881 246 T HA -0.160 4.188 4.350 -0.002 0.000 0.270 246 T C 1.516 176.224 174.700 0.013 0.000 1.068 246 T CA 1.791 63.724 62.100 -0.279 0.000 1.131 246 T CB -0.189 68.464 68.868 -0.358 0.000 0.871 246 T HN 0.589 nan 8.240 nan 0.000 0.479 247 D N 1.520 121.958 120.400 0.063 0.000 2.363 247 D HA 0.241 4.880 4.640 -0.002 0.000 0.220 247 D C 1.270 177.632 176.300 0.103 0.000 0.994 247 D CA 0.655 54.699 54.000 0.073 0.000 0.890 247 D CB -0.632 40.204 40.800 0.060 0.000 0.906 247 D HN 0.749 nan 8.370 nan 0.000 0.530 255 P HA 0.588 nan 4.420 nan 0.000 0.278 255 P C -1.457 175.873 177.300 0.050 0.000 1.258 255 P CA -0.139 62.984 63.100 0.038 0.000 0.811 255 P CB 1.278 32.906 31.700 -0.120 0.000 1.063 256 V N 0.591 120.522 119.914 0.027 0.000 2.462 256 V HA 0.157 4.276 4.120 -0.002 0.000 0.288 256 V C 0.554 176.666 176.094 0.030 0.000 1.020 256 V CA -0.613 61.714 62.300 0.046 0.000 0.857 256 V CB 1.112 32.982 31.823 0.078 0.000 1.013 256 V HN 0.738 nan 8.190 nan 0.000 0.431 257 S N 3.592 119.299 115.700 0.012 0.000 2.579 257 S HA 0.271 4.740 4.470 -0.002 0.000 0.275 257 S C 1.219 175.829 174.600 0.017 0.000 1.345 257 S CA -0.390 57.810 58.200 0.001 0.000 1.031 257 S CB 1.622 64.808 63.200 -0.023 0.000 0.892 257 S HN 0.402 nan 8.310 nan 0.000 0.529 258 V N 2.556 122.482 119.914 0.021 0.000 2.490 258 V HA -0.198 3.921 4.120 -0.002 0.000 0.250 258 V C 2.741 178.801 176.094 -0.056 0.000 1.061 258 V CA 2.208 64.519 62.300 0.018 0.000 1.064 258 V CB -1.444 30.413 31.823 0.057 0.000 0.670 258 V HN 1.054 nan 8.190 nan 0.000 0.461 259 E N 0.934 121.096 120.200 -0.064 0.000 2.153 259 E HA -0.293 4.056 4.350 -0.002 0.000 0.194 259 E C 2.215 178.776 176.600 -0.064 0.000 0.988 259 E CA 1.530 57.877 56.400 -0.089 0.000 0.811 259 E CB -0.320 29.325 29.700 -0.091 0.000 0.746 259 E HN 0.592 nan 8.360 nan 0.000 0.466 260 K N 1.147 121.530 120.400 -0.029 0.000 2.062 260 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 260 K C 2.197 178.812 176.600 0.025 0.000 1.051 260 K CA 1.062 57.346 56.287 -0.004 0.000 0.941 260 K CB -0.077 32.430 32.500 0.012 0.000 0.719 260 K HN 0.171 nan 8.250 nan 0.000 0.440 261 I N 1.017 121.614 120.570 0.044 0.000 2.163 261 I HA -0.295 3.874 4.170 -0.002 0.000 0.243 261 I C 2.296 178.491 176.117 0.130 0.000 1.085 261 I CA 1.008 62.391 61.300 0.138 0.000 1.347 261 I CB -0.266 37.818 38.000 0.140 0.000 1.044 261 I HN -0.042 nan 8.210 nan 0.000 0.408 262 V N 1.214 121.019 119.914 -0.182 0.000 2.255 262 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 262 V C 2.157 178.255 176.094 0.007 0.000 1.051 262 V CA 2.109 64.193 62.300 -0.361 0.000 1.018 262 V CB -0.885 30.703 31.823 -0.391 0.000 0.641 262 V HN 0.474 nan 8.190 nan 0.000 0.445 263 N N -0.004 118.694 118.700 -0.003 0.000 2.289 263 N HA -0.051 4.688 4.740 -0.002 0.000 0.184 263 N C 1.727 177.264 175.510 0.044 0.000 1.016 263 N CA 1.316 54.378 53.050 0.020 0.000 0.872 263 N CB -0.269 38.207 38.487 -0.019 0.000 0.973 263 N HN 0.460 nan 8.380 nan 0.000 0.433 264 I N -0.190 120.409 120.570 0.049 0.000 2.657 264 I HA -0.211 3.958 4.170 -0.002 0.000 0.261 264 I C 0.590 176.546 176.117 -0.268 0.000 1.212 264 I CA 1.096 62.331 61.300 -0.108 0.000 1.453 264 I CB -0.189 37.724 38.000 -0.146 0.000 1.092 264 I HN -0.017 nan 8.210 nan 0.000 0.452 265 F N 0.295 120.317 119.950 0.120 0.000 2.654 265 F HA 0.134 4.660 4.527 -0.002 0.000 0.303 265 F C 1.085 176.947 175.800 0.102 0.000 1.099 265 F CA -0.969 57.115 58.000 0.141 0.000 1.270 265 F CB -0.442 38.730 39.000 0.287 0.000 1.024 265 F HN 0.129 nan 8.300 nan 0.000 0.548 266 N N -0.100 118.703 118.700 0.172 0.000 2.294 266 N HA 0.159 4.898 4.740 -0.002 0.000 0.248 266 N C 1.650 177.216 175.510 0.094 0.000 1.300 266 N CA 0.318 53.438 53.050 0.118 0.000 0.925 266 N CB -0.137 38.384 38.487 0.057 0.000 1.188 266 N HN 0.005 nan 8.380 nan 0.000 0.512 267 G N -1.525 107.322 108.800 0.078 0.000 2.442 267 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.219 267 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.219 267 G C 1.132 176.063 174.900 0.053 0.000 1.141 267 G CA 1.298 46.440 45.100 0.070 0.000 0.763 267 G HN 0.631 nan 8.290 nan 0.000 0.554 268 T N 0.867 115.443 114.554 0.038 0.000 2.812 268 T HA -0.033 4.315 4.350 -0.002 0.000 0.264 268 T C 2.807 177.519 174.700 0.019 0.000 1.042 268 T CA 1.423 63.539 62.100 0.025 0.000 1.140 268 T CB -0.165 68.712 68.868 0.015 0.000 0.870 268 T HN 0.260 nan 8.240 nan 0.000 0.445 269 S N -0.244 115.463 115.700 0.012 0.000 2.461 269 S HA 0.037 4.506 4.470 -0.002 0.000 0.228 269 S C 1.205 175.801 174.600 -0.006 0.000 1.005 269 S CA 0.241 58.434 58.200 -0.011 0.000 0.942 269 S CB -0.064 63.112 63.200 -0.039 0.000 0.776 269 S HN 0.578 nan 8.310 nan 0.000 0.514 270 C N 3.432 122.750 119.300 0.030 0.000 3.517 270 C HA 0.384 4.843 4.460 -0.002 0.000 0.202 270 C C -1.732 173.316 174.990 0.097 0.000 1.370 270 C CA -1.820 57.238 59.018 0.066 0.000 1.308 270 C CB 0.261 28.044 27.740 0.072 0.000 1.840 270 C HN 0.265 nan 8.230 nan 0.000 0.525 271 P HA -0.137 nan 4.420 nan 0.000 0.218 271 P C 1.683 179.048 177.300 0.107 0.000 1.146 271 P CA 1.377 64.527 63.100 0.083 0.000 0.813 271 P CB 0.234 31.973 31.700 0.064 0.000 0.778 272 S N -0.485 115.300 115.700 0.141 0.000 2.387 272 S HA -0.100 4.369 4.470 -0.002 0.000 0.230 272 S C 1.708 176.423 174.600 0.192 0.000 1.035 272 S CA 0.952 59.265 58.200 0.187 0.000 1.014 272 S CB -0.741 62.628 63.200 0.282 0.000 0.836 272 S HN 0.127 nan 8.310 nan 0.000 0.466 273 L N 1.130 122.446 121.223 0.155 0.000 2.653 273 L HA 0.293 4.632 4.340 -0.002 0.000 0.231 273 L C 1.163 178.092 176.870 0.098 0.000 1.153 273 L CA -0.358 54.538 54.840 0.095 0.000 0.933 273 L CB -0.439 41.621 42.059 0.003 0.000 1.175 273 L HN 0.245 nan 8.230 nan 0.000 0.473 274 G N -0.443 108.420 108.800 0.105 0.000 2.265 274 G HA2 0.275 4.234 3.960 -0.002 0.000 0.240 274 G HA3 0.275 4.234 3.960 -0.002 0.000 0.240 274 G C 1.171 176.135 174.900 0.107 0.000 1.270 274 G CA 0.450 45.611 45.100 0.100 0.000 0.901 274 G HN 0.456 nan 8.290 nan 0.000 0.507 275 G N 1.552 110.426 108.800 0.123 0.000 2.245 275 G HA2 -0.283 3.675 3.960 -0.002 0.000 0.264 275 G HA3 -0.283 3.675 3.960 -0.002 0.000 0.264 275 G C 0.547 175.561 174.900 0.190 0.000 0.985 275 G CA 0.968 46.159 45.100 0.152 0.000 0.625 275 G HN 0.873 nan 8.290 nan 0.000 0.536 276 K N 1.703 122.179 120.400 0.126 0.000 2.098 276 K HA 0.537 4.856 4.320 -0.002 0.000 0.258 276 K C -2.440 174.127 176.600 -0.054 0.000 0.973 276 K CA -1.960 54.364 56.287 0.063 0.000 0.898 276 K CB 1.868 34.400 32.500 0.054 0.000 1.057 276 K HN 0.050 nan 8.250 nan 0.000 0.447 277 P HA 0.079 nan 4.420 nan 0.000 0.276 277 P C -1.315 175.885 177.300 -0.166 0.000 1.253 277 P CA -0.194 62.677 63.100 -0.381 0.000 0.766 277 P CB 0.597 31.798 31.700 -0.832 0.000 0.845 278 K N 3.933 124.293 120.400 -0.065 0.000 2.281 278 K HA 0.439 4.758 4.320 -0.002 0.000 0.272 278 K C -0.164 176.382 176.600 -0.090 0.000 1.048 278 K CA -0.483 55.736 56.287 -0.114 0.000 0.898 278 K CB 0.893 33.441 32.500 0.081 0.000 1.128 278 K HN 0.441 nan 8.250 nan 0.000 0.460 279 L N 4.213 125.244 121.223 -0.319 0.000 2.317 279 L HA 0.546 4.885 4.340 -0.002 0.000 0.281 279 L C -0.761 175.799 176.870 -0.517 0.000 1.024 279 L CA -0.870 53.863 54.840 -0.177 0.000 0.810 279 L CB 0.578 42.627 42.059 -0.017 0.000 1.240 279 L HN 0.418 nan 8.230 nan 0.000 0.427 280 F N 2.301 122.156 119.950 -0.158 0.000 2.518 280 F HA 0.510 5.036 4.527 -0.002 0.000 0.323 280 F C -0.448 175.219 175.800 -0.222 0.000 1.129 280 F CA -0.544 57.376 58.000 -0.134 0.000 0.920 280 F CB 1.493 40.434 39.000 -0.098 0.000 1.160 280 F HN 0.125 nan 8.300 nan 0.000 0.440 281 F N 4.299 124.316 119.950 0.113 0.000 2.427 281 F HA 0.640 5.166 4.527 -0.002 0.000 0.348 281 F C -0.563 175.269 175.800 0.053 0.000 1.125 281 F CA -0.810 57.258 58.000 0.115 0.000 0.989 281 F CB 1.363 40.438 39.000 0.125 0.000 1.165 281 F HN 0.136 nan 8.300 nan 0.000 0.442 282 I N 2.773 123.415 120.570 0.120 0.000 2.465 282 I HA 0.360 4.529 4.170 -0.002 0.000 0.291 282 I C -0.723 175.260 176.117 -0.223 0.000 1.014 282 I CA -0.662 60.595 61.300 -0.073 0.000 1.093 282 I CB 1.996 39.865 38.000 -0.218 0.000 1.267 282 I HN 0.437 nan 8.210 nan 0.000 0.431 283 Q N 5.586 125.295 119.800 -0.152 0.000 2.454 283 Q HA 0.731 5.070 4.340 -0.002 0.000 0.255 283 Q C -1.246 174.655 176.000 -0.166 0.000 1.034 283 Q CA -0.491 55.207 55.803 -0.174 0.000 0.736 283 Q CB 1.579 30.323 28.738 0.010 0.000 1.210 283 Q HN 0.715 nan 8.270 nan 0.000 0.500 284 A N 3.341 126.005 122.820 -0.259 0.000 2.478 284 A HA 0.394 4.713 4.320 -0.002 0.000 0.327 284 A C -0.457 177.096 177.584 -0.052 0.000 1.431 284 A CA -0.540 51.420 52.037 -0.127 0.000 1.014 284 A CB -0.148 18.776 19.000 -0.126 0.000 1.143 284 A HN 0.813 nan 8.150 nan 0.000 0.532 285 C N 3.204 122.483 119.300 -0.035 0.000 2.116 285 C HA 0.685 5.143 4.460 -0.002 0.000 0.367 285 C C 1.196 176.215 174.990 0.047 0.000 1.039 285 C CA 0.901 59.910 59.018 -0.014 0.000 1.465 285 C CB -1.697 26.034 27.740 -0.016 0.000 1.783 285 C HN 1.454 nan 8.230 nan 0.000 0.470 286 G N 2.262 111.148 108.800 0.144 0.000 2.396 286 G HA2 0.481 4.440 3.960 -0.002 0.000 0.254 286 G HA3 0.481 4.440 3.960 -0.002 0.000 0.254 286 G C -0.194 174.901 174.900 0.324 0.000 1.248 286 G CA -0.233 45.054 45.100 0.311 0.000 1.033 286 G HN 2.050 nan 8.290 nan 0.000 0.502 320 S N 0.005 115.722 115.700 0.029 0.000 2.745 320 S HA 0.895 5.364 4.470 -0.002 0.000 0.292 320 S C -1.351 173.272 174.600 0.039 0.000 1.133 320 S CA -0.474 57.746 58.200 0.033 0.000 0.998 320 S CB 1.015 64.232 63.200 0.029 0.000 1.087 320 S HN 0.445 nan 8.310 nan 0.000 0.551 321 L N 1.327 122.577 121.223 0.045 0.000 2.466 321 L HA 0.548 4.887 4.340 -0.002 0.000 0.258 321 L C -2.612 174.291 176.870 0.055 0.000 0.973 321 L CA -1.754 53.119 54.840 0.055 0.000 0.826 321 L CB 1.171 43.271 42.059 0.069 0.000 1.372 321 L HN 0.405 nan 8.230 nan 0.000 0.409 322 P HA 0.245 nan 4.420 nan 0.000 0.268 322 P C 0.634 177.966 177.300 0.054 0.000 1.204 322 P CA -0.056 63.077 63.100 0.055 0.000 0.768 322 P CB 0.562 32.302 31.700 0.067 0.000 0.842 323 T N 3.402 117.978 114.554 0.037 0.000 2.685 323 T HA -0.093 4.256 4.350 -0.002 0.000 0.268 323 T C -0.797 173.924 174.700 0.035 0.000 1.034 323 T CA 1.707 63.827 62.100 0.033 0.000 1.149 323 T CB -1.155 67.722 68.868 0.015 0.000 0.860 323 T HN 0.581 nan 8.240 nan 0.000 0.449 324 P HA 0.226 nan 4.420 nan 0.000 0.258 324 P C -0.035 177.296 177.300 0.052 0.000 1.416 324 P CA 0.092 63.189 63.100 -0.006 0.000 0.927 324 P CB -0.265 31.376 31.700 -0.099 0.000 1.444 325 S N 0.225 115.986 115.700 0.101 0.000 2.579 325 S HA 0.083 4.551 4.470 -0.002 0.000 0.275 325 S C 0.433 175.145 174.600 0.187 0.000 1.345 325 S CA -0.082 58.214 58.200 0.159 0.000 1.031 325 S CB -0.153 63.133 63.200 0.144 0.000 0.892 325 S HN 0.136 nan 8.310 nan 0.000 0.529 326 D N -0.302 120.244 120.400 0.243 0.000 2.837 326 D HA -0.119 4.520 4.640 -0.002 0.000 0.230 326 D C -0.602 175.833 176.300 0.225 0.000 1.152 326 D CA 0.702 54.848 54.000 0.243 0.000 0.736 326 D CB -1.205 39.717 40.800 0.203 0.000 1.084 326 D HN 0.490 nan 8.370 nan 0.000 0.429 327 I N 0.454 121.189 120.570 0.275 0.000 2.353 327 I HA 0.464 4.632 4.170 -0.002 0.000 0.293 327 I C 0.154 176.496 176.117 0.374 0.000 0.992 327 I CA -0.469 61.003 61.300 0.287 0.000 1.268 327 I CB 1.012 39.095 38.000 0.137 0.000 1.387 327 I HN -0.068 nan 8.210 nan 0.000 0.478 328 F N 6.715 126.796 119.950 0.219 0.000 2.585 328 F HA 0.549 5.074 4.527 -0.002 0.000 0.319 328 F C -1.280 174.588 175.800 0.114 0.000 1.165 328 F CA -0.508 57.580 58.000 0.148 0.000 0.949 328 F CB 1.442 40.473 39.000 0.051 0.000 1.218 328 F HN 0.079 nan 8.300 nan 0.000 0.453 329 V N 4.537 124.150 119.914 -0.501 0.000 2.495 329 V HA 0.506 4.625 4.120 -0.002 0.000 0.298 329 V C -0.537 175.126 176.094 -0.718 0.000 1.031 329 V CA -0.728 61.332 62.300 -0.401 0.000 0.871 329 V CB 1.765 33.414 31.823 -0.289 0.000 0.988 329 V HN 0.747 nan 8.190 nan 0.000 0.432 330 S N 4.491 119.949 115.700 -0.404 0.000 2.474 330 S HA 0.600 5.069 4.470 -0.002 0.000 0.321 330 S C -1.365 173.143 174.600 -0.154 0.000 1.080 330 S CA -0.388 57.669 58.200 -0.238 0.000 1.106 330 S CB 0.357 63.566 63.200 0.015 0.000 0.984 330 S HN 0.616 nan 8.310 nan 0.000 0.464 331 Y N 3.939 123.998 120.300 -0.400 0.000 2.328 331 Y HA 0.592 5.141 4.550 -0.002 0.000 0.336 331 Y C -0.173 175.611 175.900 -0.193 0.000 0.960 331 Y CA -0.263 57.657 58.100 -0.301 0.000 1.134 331 Y CB 1.551 39.735 38.460 -0.459 0.000 1.166 331 Y HN 0.612 nan 8.280 nan 0.000 0.464 332 S N 3.111 118.569 115.700 -0.403 0.000 2.532 332 S HA 0.462 4.931 4.470 -0.002 0.000 0.299 332 S C -0.154 174.228 174.600 -0.362 0.000 1.105 332 S CA -0.142 57.809 58.200 -0.415 0.000 1.018 332 S CB 0.792 63.386 63.200 -1.009 0.000 1.021 332 S HN 0.795 nan 8.310 nan 0.000 0.483 333 T N 2.216 116.697 114.554 -0.121 0.000 3.415 333 T HA 0.340 4.688 4.350 -0.002 0.000 0.282 333 T C -0.429 174.289 174.700 0.029 0.000 1.007 333 T CA -0.366 61.708 62.100 -0.044 0.000 0.958 333 T CB -0.635 68.275 68.868 0.069 0.000 1.171 333 T HN 0.427 nan 8.240 nan 0.000 0.500 334 F N 5.180 125.038 119.950 -0.154 0.000 2.438 334 F HA 0.478 5.004 4.527 -0.002 0.000 0.360 334 F C -2.090 173.677 175.800 -0.056 0.000 1.118 334 F CA -2.532 55.426 58.000 -0.070 0.000 1.164 334 F CB 0.938 39.934 39.000 -0.006 0.000 1.131 334 F HN 0.096 nan 8.300 nan 0.000 0.527 335 P HA 0.531 nan 4.420 nan 0.000 0.276 335 P C -0.733 175.964 177.300 -1.004 0.000 1.261 335 P CA -0.313 62.432 63.100 -0.593 0.000 0.800 335 P CB 1.451 32.888 31.700 -0.438 0.000 1.066 336 G N -0.175 108.060 108.800 -0.941 0.000 3.162 336 G HA2 0.195 4.154 3.960 -0.002 0.000 0.599 336 G HA3 0.195 4.154 3.960 -0.002 0.000 0.599 336 G C -1.164 173.469 174.900 -0.445 0.000 1.335 336 G CA -0.937 43.684 45.100 -0.798 0.000 1.091 336 G HN 0.217 nan 8.290 nan 0.000 0.570 337 F N 1.708 121.752 119.950 0.157 0.000 2.408 337 F HA 0.613 5.139 4.527 -0.002 0.000 0.325 337 F C 1.966 177.963 175.800 0.328 0.000 1.082 337 F CA -0.301 57.823 58.000 0.207 0.000 1.032 337 F CB 0.945 40.016 39.000 0.118 0.000 1.259 337 F HN 0.587 nan 8.300 nan 0.000 0.503 338 V N -1.653 118.545 119.914 0.474 0.000 2.407 338 V HA -0.109 4.010 4.120 -0.002 0.000 0.248 338 V C 0.694 177.023 176.094 0.391 0.000 1.055 338 V CA 1.705 64.261 62.300 0.426 0.000 1.049 338 V CB -0.522 31.438 31.823 0.227 0.000 0.662 338 V HN 0.581 nan 8.190 nan 0.000 0.455 339 S N 1.426 117.309 115.700 0.304 0.000 2.532 339 S HA 0.301 4.770 4.470 -0.002 0.000 0.318 339 S C 0.565 175.289 174.600 0.206 0.000 1.083 339 S CA -0.479 57.831 58.200 0.183 0.000 1.131 339 S CB 0.291 63.514 63.200 0.038 0.000 0.973 339 S HN 0.722 nan 8.310 nan 0.000 0.468 340 W N 6.202 127.635 121.300 0.222 0.000 2.321 340 W HA -0.214 4.445 4.660 -0.002 0.000 0.285 340 W C 0.665 177.340 176.519 0.259 0.000 1.213 340 W CA 0.900 58.389 57.345 0.240 0.000 1.205 340 W CB -0.607 28.916 29.460 0.106 0.000 1.134 340 W HN 0.645 nan 8.180 nan 0.000 0.549 341 R N 0.262 120.327 120.500 -0.725 0.000 2.210 341 R HA -0.005 4.334 4.340 -0.002 0.000 0.203 341 R C 0.137 176.240 176.300 -0.328 0.000 1.010 341 R CA 0.811 56.510 56.100 -0.669 0.000 1.008 341 R CB -0.341 29.394 30.300 -0.942 0.000 0.923 341 R HN -0.105 nan 8.270 nan 0.000 0.469 342 D N 1.155 121.381 120.400 -0.290 0.000 2.467 342 D HA 0.147 4.786 4.640 -0.002 0.000 0.220 342 D C -2.062 173.834 176.300 -0.673 0.000 1.103 342 D CA -2.738 51.057 54.000 -0.342 0.000 0.886 342 D CB 1.413 42.083 40.800 -0.218 0.000 1.025 342 D HN -0.159 nan 8.370 nan 0.000 0.514 343 P HA -0.030 nan 4.420 nan 0.000 0.242 343 P C -0.026 176.827 177.300 -0.745 0.000 1.198 343 P CA 0.830 62.872 63.100 -1.763 0.000 0.756 343 P CB 0.146 31.297 31.700 -0.915 0.000 0.911 344 K N -1.871 118.274 120.400 -0.425 0.000 2.447 344 K HA 0.135 4.454 4.320 -0.002 0.000 0.205 344 K C 1.276 177.824 176.600 -0.088 0.000 1.059 344 K CA 0.174 56.353 56.287 -0.180 0.000 1.065 344 K CB 0.403 32.822 32.500 -0.136 0.000 0.885 344 K HN 0.049 nan 8.250 nan 0.000 0.545 345 S N 0.133 115.790 115.700 -0.072 0.000 2.562 345 S HA 0.237 4.705 4.470 -0.002 0.000 0.221 345 S C 0.985 175.642 174.600 0.094 0.000 0.975 345 S CA 0.166 58.378 58.200 0.021 0.000 0.918 345 S CB 0.048 63.277 63.200 0.048 0.000 0.772 345 S HN 0.371 nan 8.310 nan 0.000 0.531 346 G N 0.770 109.655 108.800 0.142 0.000 2.541 346 G HA2 0.035 3.994 3.960 -0.002 0.000 0.686 346 G HA3 0.035 3.994 3.960 -0.002 0.000 0.686 346 G C -0.590 174.487 174.900 0.294 0.000 1.286 346 G CA -0.458 44.750 45.100 0.180 0.000 0.894 346 G HN 0.819 nan 8.290 nan 0.000 0.575 347 S N -0.871 114.974 115.700 0.241 0.000 2.499 347 S HA 0.327 4.796 4.470 -0.002 0.000 0.275 347 S C 0.986 175.777 174.600 0.318 0.000 1.257 347 S CA 0.797 59.167 58.200 0.283 0.000 1.050 347 S CB 0.382 63.738 63.200 0.261 0.000 0.937 347 S HN 1.140 nan 8.310 nan 0.000 0.490 348 W N 5.755 127.182 121.300 0.211 0.000 2.392 348 W HA -0.121 4.537 4.660 -0.002 0.000 0.279 348 W C 1.441 178.108 176.519 0.246 0.000 1.225 348 W CA 1.209 58.693 57.345 0.232 0.000 1.233 348 W CB -0.283 29.354 29.460 0.295 0.000 1.122 348 W HN 0.995 nan 8.180 nan 0.000 0.561 349 Y N 0.902 121.483 120.300 0.469 0.000 2.109 349 Y HA -0.250 4.299 4.550 -0.002 0.000 0.285 349 Y C 2.593 178.513 175.900 0.035 0.000 1.131 349 Y CA 3.187 61.462 58.100 0.291 0.000 1.121 349 Y CB -1.171 37.500 38.460 0.352 0.000 0.987 349 Y HN -0.111 nan 8.280 nan 0.000 0.495 350 V N -0.324 119.587 119.914 -0.005 0.000 2.332 350 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 350 V C 2.124 178.052 176.094 -0.277 0.000 1.055 350 V CA 2.382 64.567 62.300 -0.192 0.000 1.038 350 V CB -1.178 30.636 31.823 -0.015 0.000 0.651 350 V HN 0.497 nan 8.190 nan 0.000 0.450 351 E N 1.290 121.367 120.200 -0.205 0.000 2.077 351 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 351 E C 2.132 178.515 176.600 -0.361 0.000 0.989 351 E CA 2.418 58.670 56.400 -0.247 0.000 0.800 351 E CB -0.929 28.649 29.700 -0.204 0.000 0.746 351 E HN 0.653 nan 8.360 nan 0.000 0.452 352 T N 1.091 115.332 114.554 -0.522 0.000 2.737 352 T HA -0.085 4.264 4.350 -0.002 0.000 0.265 352 T C 1.814 176.296 174.700 -0.364 0.000 1.038 352 T CA 1.190 62.950 62.100 -0.565 0.000 1.144 352 T CB -0.400 67.946 68.868 -0.870 0.000 0.866 352 T HN 0.236 nan 8.240 nan 0.000 0.434 353 L N 0.861 121.809 121.223 -0.457 0.000 1.994 353 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 353 L C 2.385 179.035 176.870 -0.365 0.000 1.071 353 L CA 2.159 56.752 54.840 -0.411 0.000 0.745 353 L CB -0.436 41.206 42.059 -0.695 0.000 0.892 353 L HN 0.237 nan 8.230 nan 0.000 0.431 354 D N -0.423 119.722 120.400 -0.426 0.000 2.123 354 D HA -0.304 4.335 4.640 -0.002 0.000 0.196 354 D C 1.880 178.077 176.300 -0.171 0.000 0.992 354 D CA 1.631 55.414 54.000 -0.361 0.000 0.833 354 D CB -0.066 40.549 40.800 -0.308 0.000 0.954 354 D HN 0.443 nan 8.370 nan 0.000 0.455 355 D N -0.363 119.947 120.400 -0.149 0.000 2.097 355 D HA -0.124 4.514 4.640 -0.002 0.000 0.195 355 D C 2.197 178.516 176.300 0.031 0.000 0.989 355 D CA 0.840 54.793 54.000 -0.078 0.000 0.827 355 D CB -0.302 40.430 40.800 -0.112 0.000 0.966 355 D HN 0.380 nan 8.370 nan 0.000 0.456 356 I N -0.345 120.286 120.570 0.102 0.000 2.226 356 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 356 I C 2.102 178.446 176.117 0.379 0.000 1.100 356 I CA 0.586 62.063 61.300 0.294 0.000 1.374 356 I CB -0.242 37.916 38.000 0.263 0.000 1.057 356 I HN -0.037 nan 8.210 nan 0.000 0.413 357 F N 1.283 121.240 119.950 0.012 0.000 2.095 357 F HA -0.263 4.263 4.527 -0.001 0.000 0.298 357 F C 2.596 178.385 175.800 -0.018 0.000 1.104 357 F CA 1.853 59.847 58.000 -0.011 0.000 1.232 357 F CB -0.924 37.968 39.000 -0.181 0.000 0.987 357 F HN 0.088 nan 8.300 nan 0.000 0.475 358 E N 0.249 120.521 120.200 0.121 0.000 2.130 358 E HA -0.237 4.111 4.350 -0.002 0.000 0.196 358 E C 1.909 178.474 176.600 -0.057 0.000 0.998 358 E CA 1.810 58.210 56.400 0.001 0.000 0.806 358 E CB -0.287 29.382 29.700 -0.051 0.000 0.738 358 E HN 0.512 nan 8.360 nan 0.000 0.459 359 Q N -2.155 117.590 119.800 -0.091 0.000 2.376 359 Q HA 0.001 4.340 4.340 -0.002 0.000 0.206 359 Q C 0.892 176.564 176.000 -0.545 0.000 0.921 359 Q CA 0.874 56.441 55.803 -0.393 0.000 0.911 359 Q CB 0.220 28.628 28.738 -0.550 0.000 1.032 359 Q HN 0.448 nan 8.270 nan 0.000 0.510 360 W N -1.414 119.975 121.300 0.148 0.000 2.555 360 W HA 0.408 5.067 4.660 -0.003 0.000 0.324 360 W C 1.707 178.228 176.519 0.002 0.000 0.973 360 W CA 0.033 57.435 57.345 0.095 0.000 1.481 360 W CB 0.203 29.660 29.460 -0.005 0.000 1.064 360 W HN -0.038 nan 8.180 nan 0.000 0.543 361 A N 0.769 123.697 122.820 0.180 0.000 2.131 361 A HA -0.274 4.045 4.320 -0.002 0.000 0.220 361 A C 1.588 179.289 177.584 0.195 0.000 1.158 361 A CA 2.213 54.309 52.037 0.099 0.000 0.665 361 A CB -1.255 17.768 19.000 0.039 0.000 0.795 361 A HN 0.673 nan 8.150 nan 0.000 0.460 362 H N -1.873 117.266 119.070 0.115 0.000 2.502 362 H HA 0.127 4.682 4.556 -0.002 0.000 0.283 362 H C 1.536 176.940 175.328 0.127 0.000 1.015 362 H CA 1.518 57.626 56.048 0.101 0.000 1.298 362 H CB -0.042 29.738 29.762 0.031 0.000 1.411 362 H HN 0.449 nan 8.280 nan 0.000 0.556 363 S N -1.605 113.805 115.700 -0.483 0.000 2.787 363 S HA 0.239 4.708 4.470 -0.002 0.000 0.255 363 S C -0.026 174.632 174.600 0.097 0.000 1.051 363 S CA -0.731 57.306 58.200 -0.272 0.000 1.124 363 S CB 0.577 63.481 63.200 -0.494 0.000 1.104 363 S HN 0.404 nan 8.310 nan 0.000 0.623 364 E N 2.355 122.659 120.200 0.172 0.000 2.293 364 E HA 0.351 4.700 4.350 -0.002 0.000 0.270 364 E C -1.483 175.093 176.600 -0.041 0.000 0.879 364 E CA -0.903 55.589 56.400 0.154 0.000 0.756 364 E CB 1.544 31.271 29.700 0.045 0.000 1.208 364 E HN 0.449 nan 8.360 nan 0.000 0.428 365 D N 1.993 122.117 120.400 -0.459 0.000 2.377 365 D HA -0.037 4.602 4.640 -0.002 0.000 0.245 365 D C 1.117 177.156 176.300 -0.435 0.000 1.196 365 D CA -0.514 52.991 54.000 -0.824 0.000 0.962 365 D CB 1.034 41.072 40.800 -1.271 0.000 1.127 365 D HN 0.354 nan 8.370 nan 0.000 0.471 366 L N 0.819 121.776 121.223 -0.444 0.000 1.991 366 L HA -0.330 4.009 4.340 -0.002 0.000 0.221 366 L C 2.544 179.299 176.870 -0.192 0.000 1.079 366 L CA 2.685 57.356 54.840 -0.280 0.000 0.778 366 L CB -1.166 40.633 42.059 -0.433 0.000 0.893 366 L HN 0.652 nan 8.230 nan 0.000 0.437 367 Q N -1.795 117.869 119.800 -0.226 0.000 2.135 367 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 367 Q C 2.091 178.060 176.000 -0.051 0.000 0.981 367 Q CA 1.907 57.670 55.803 -0.067 0.000 0.856 367 Q CB -0.685 28.029 28.738 -0.040 0.000 0.902 367 Q HN 0.523 nan 8.270 nan 0.000 0.425 368 S N 1.158 116.783 115.700 -0.126 0.000 2.383 368 S HA -0.019 4.450 4.470 -0.002 0.000 0.227 368 S C 1.917 176.456 174.600 -0.102 0.000 1.026 368 S CA 0.882 59.012 58.200 -0.116 0.000 0.981 368 S CB -0.179 62.933 63.200 -0.147 0.000 0.818 368 S HN 0.269 nan 8.310 nan 0.000 0.472 369 L N 0.670 121.827 121.223 -0.109 0.000 2.017 369 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 369 L C 2.044 178.961 176.870 0.077 0.000 1.073 369 L CA 0.744 55.538 54.840 -0.076 0.000 0.745 369 L CB -0.563 41.309 42.059 -0.312 0.000 0.894 369 L HN 0.262 nan 8.230 nan 0.000 0.432 370 L N -0.448 120.865 121.223 0.150 0.000 2.265 370 L HA -0.171 4.168 4.340 -0.002 0.000 0.215 370 L C 2.277 179.236 176.870 0.149 0.000 1.117 370 L CA 1.561 56.542 54.840 0.235 0.000 0.782 370 L CB -0.792 41.454 42.059 0.313 0.000 0.914 370 L HN 0.213 nan 8.230 nan 0.000 0.441 371 L N -1.483 119.784 121.223 0.074 0.000 2.131 371 L HA -0.138 4.201 4.340 -0.002 0.000 0.206 371 L C 2.634 179.515 176.870 0.017 0.000 1.087 371 L CA 0.756 55.620 54.840 0.039 0.000 0.767 371 L CB -0.308 41.749 42.059 -0.003 0.000 0.917 371 L HN 0.194 nan 8.230 nan 0.000 0.441 372 R N -0.592 119.900 120.500 -0.013 0.000 2.096 372 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 372 R C 2.194 178.511 176.300 0.028 0.000 1.127 372 R CA 1.167 57.246 56.100 -0.035 0.000 0.968 372 R CB -0.496 29.740 30.300 -0.107 0.000 0.861 372 R HN 0.185 nan 8.270 nan 0.000 0.440 373 V N 1.147 121.103 119.914 0.070 0.000 2.270 373 V HA -0.235 3.883 4.120 -0.002 0.000 0.245 373 V C 2.518 178.676 176.094 0.106 0.000 1.043 373 V CA 1.977 64.325 62.300 0.080 0.000 1.014 373 V CB -0.852 31.036 31.823 0.109 0.000 0.645 373 V HN 0.395 nan 8.190 nan 0.000 0.447 374 A N 0.430 123.319 122.820 0.115 0.000 1.917 374 A HA -0.338 3.981 4.320 -0.002 0.000 0.219 374 A C 2.066 179.682 177.584 0.053 0.000 1.182 374 A CA 2.628 54.720 52.037 0.092 0.000 0.633 374 A CB -0.925 18.126 19.000 0.085 0.000 0.819 374 A HN 0.634 nan 8.150 nan 0.000 0.448 375 N N -0.063 118.664 118.700 0.045 0.000 2.080 375 N HA -0.053 4.685 4.740 -0.002 0.000 0.189 375 N C 1.812 177.357 175.510 0.058 0.000 1.036 375 N CA 2.027 55.096 53.050 0.032 0.000 0.846 375 N CB -0.438 38.058 38.487 0.014 0.000 1.015 375 N HN 0.351 nan 8.380 nan 0.000 0.423 376 A N 0.113 122.992 122.820 0.098 0.000 1.917 376 A HA -0.144 4.175 4.320 -0.002 0.000 0.219 376 A C 2.433 180.183 177.584 0.276 0.000 1.182 376 A CA 1.948 54.106 52.037 0.202 0.000 0.633 376 A CB -1.101 18.013 19.000 0.190 0.000 0.819 376 A HN 0.199 nan 8.150 nan 0.000 0.448 377 V N 0.892 120.913 119.914 0.178 0.000 2.261 377 V HA -0.274 3.844 4.120 -0.002 0.000 0.246 377 V C 3.049 179.011 176.094 -0.219 0.000 1.047 377 V CA 2.512 64.751 62.300 -0.101 0.000 1.015 377 V CB -1.114 30.558 31.823 -0.251 0.000 0.642 377 V HN 0.854 nan 8.190 nan 0.000 0.446 378 S N 0.077 115.722 115.700 -0.090 0.000 2.370 378 S HA -0.195 4.274 4.470 -0.002 0.000 0.226 378 S C 1.938 176.513 174.600 -0.042 0.000 1.033 378 S CA 1.807 59.971 58.200 -0.060 0.000 1.011 378 S CB -0.814 62.370 63.200 -0.027 0.000 0.852 378 S HN 0.316 nan 8.310 nan 0.000 0.457 379 V N 1.976 121.880 119.914 -0.015 0.000 2.490 379 V HA -0.096 4.022 4.120 -0.002 0.000 0.250 379 V C 2.814 178.885 176.094 -0.039 0.000 1.061 379 V CA 1.786 64.086 62.300 -0.000 0.000 1.064 379 V CB -0.644 31.207 31.823 0.047 0.000 0.670 379 V HN 0.463 nan 8.190 nan 0.000 0.461 380 K N 0.015 120.342 120.400 -0.122 0.000 2.243 380 K HA 0.087 4.405 4.320 -0.002 0.000 0.201 380 K C 1.035 177.565 176.600 -0.116 0.000 1.051 380 K CA 0.965 57.110 56.287 -0.237 0.000 0.970 380 K CB 0.326 32.407 32.500 -0.698 0.000 0.755 380 K HN 0.514 nan 8.250 nan 0.000 0.465 381 G N 0.971 109.748 108.800 -0.038 0.000 3.113 381 G HA2 0.277 4.236 3.960 -0.002 0.000 0.301 381 G HA3 0.277 4.236 3.960 -0.002 0.000 0.301 381 G C 0.712 175.660 174.900 0.081 0.000 1.606 381 G CA -0.555 44.588 45.100 0.072 0.000 1.060 381 G HN -0.073 nan 8.290 nan 0.000 0.540 382 I N 0.915 121.539 120.570 0.089 0.000 2.148 382 I HA -0.372 3.797 4.170 -0.002 0.000 0.229 382 I C 2.083 178.240 176.117 0.068 0.000 0.993 382 I CA 1.840 63.189 61.300 0.081 0.000 1.295 382 I CB -0.250 37.856 38.000 0.176 0.000 1.004 382 I HN 0.464 nan 8.210 nan 0.000 0.386 383 Y N 0.540 120.845 120.300 0.009 0.000 2.286 383 Y HA -0.007 4.541 4.550 -0.002 0.000 0.293 383 Y C 1.399 177.322 175.900 0.038 0.000 1.124 383 Y CA 0.138 58.249 58.100 0.017 0.000 1.178 383 Y CB -0.733 37.732 38.460 0.008 0.000 1.010 383 Y HN 0.030 nan 8.280 nan 0.000 0.536 384 K N 2.027 122.563 120.400 0.226 0.000 2.611 384 K HA -0.168 4.150 4.320 -0.002 0.000 0.280 384 K C -0.269 176.449 176.600 0.197 0.000 0.964 384 K CA 0.486 56.891 56.287 0.197 0.000 1.029 384 K CB 0.056 32.713 32.500 0.261 0.000 0.862 384 K HN 0.298 nan 8.250 nan 0.000 0.501 385 Q N 2.730 122.649 119.800 0.199 0.000 2.242 385 Q HA -0.070 4.269 4.340 -0.002 0.000 0.284 385 Q C 0.139 176.249 176.000 0.183 0.000 1.130 385 Q CA 0.497 56.406 55.803 0.176 0.000 0.940 385 Q CB 0.257 29.089 28.738 0.157 0.000 1.146 385 Q HN 0.492 nan 8.270 nan 0.000 0.388 386 M N 4.366 124.028 119.600 0.103 0.000 2.249 386 M HA 0.315 4.794 4.480 -0.002 0.000 0.351 386 M C -2.214 174.130 176.300 0.072 0.000 1.180 386 M CA -1.839 53.494 55.300 0.056 0.000 1.127 386 M CB 0.862 33.483 32.600 0.035 0.000 1.546 386 M HN 0.308 nan 8.290 nan 0.000 0.461 387 P HA 0.320 nan 4.420 nan 0.000 0.269 387 P C -0.820 176.529 177.300 0.081 0.000 1.215 387 P CA -0.314 62.824 63.100 0.063 0.000 0.780 387 P CB 0.630 32.393 31.700 0.106 0.000 0.898 388 G N -0.143 108.694 108.800 0.061 0.000 2.569 388 G HA2 0.573 4.532 3.960 -0.002 0.000 0.300 388 G HA3 0.573 4.532 3.960 -0.002 0.000 0.300 388 G C -1.627 173.207 174.900 -0.110 0.000 1.269 388 G CA -0.482 44.650 45.100 0.054 0.000 0.959 388 G HN 0.561 nan 8.290 nan 0.000 0.478 389 C N 0.685 119.950 119.300 -0.058 0.000 2.397 389 C HA 0.598 5.057 4.460 -0.002 0.000 0.325 389 C C 0.038 175.002 174.990 -0.043 0.000 1.201 389 C CA -0.749 58.119 59.018 -0.250 0.000 1.377 389 C CB -0.673 27.008 27.740 -0.098 0.000 2.038 389 C HN 0.579 nan 8.230 nan 0.000 0.457 393 F N 2.734 122.771 119.950 0.145 0.000 2.881 393 F HA 0.436 4.962 4.527 -0.002 0.000 0.343 393 F C 0.568 176.475 175.800 0.178 0.000 1.233 393 F CA -0.190 57.886 58.000 0.127 0.000 1.262 393 F CB 0.482 39.531 39.000 0.082 0.000 0.980 393 F HN 0.227 nan 8.300 nan 0.000 0.506 394 L N -0.023 121.377 121.223 0.295 0.000 2.454 394 L HA 0.439 4.777 4.340 -0.002 0.000 0.256 394 L C 1.363 178.365 176.870 0.221 0.000 1.136 394 L CA -0.415 54.624 54.840 0.332 0.000 0.804 394 L CB 1.266 43.539 42.059 0.357 0.000 1.181 394 L HN 0.162 nan 8.230 nan 0.000 0.469 395 R N -0.127 120.501 120.500 0.213 0.000 2.344 395 R HA 0.216 4.555 4.340 -0.002 0.000 0.209 395 R C -0.361 175.854 176.300 -0.142 0.000 0.886 395 R CA 0.181 56.292 56.100 0.018 0.000 1.040 395 R CB 0.658 30.958 30.300 0.000 0.000 1.114 395 R HN 0.530 nan 8.270 nan 0.000 0.547 396 K N 0.199 120.422 120.400 -0.293 0.000 2.466 396 K HA 0.376 4.695 4.320 -0.002 0.000 0.260 396 K C -0.973 175.556 176.600 -0.119 0.000 1.011 396 K CA -0.910 55.146 56.287 -0.385 0.000 0.871 396 K CB 2.013 34.008 32.500 -0.842 0.000 1.404 396 K HN -0.223 nan 8.250 nan 0.000 0.450 397 K N 0.740 121.084 120.400 -0.094 0.000 2.168 397 K HA 0.265 4.583 4.320 -0.002 0.000 0.258 397 K C -0.778 175.806 176.600 -0.026 0.000 1.010 397 K CA -0.617 55.604 56.287 -0.110 0.000 0.929 397 K CB 0.369 32.767 32.500 -0.169 0.000 0.998 397 K HN 0.195 nan 8.250 nan 0.000 0.479 398 L N 3.612 124.680 121.223 -0.258 0.000 2.353 398 L HA 0.383 4.722 4.340 -0.002 0.000 0.270 398 L C -1.722 174.831 176.870 -0.528 0.000 1.003 398 L CA -0.363 54.313 54.840 -0.273 0.000 0.862 398 L CB 0.234 42.054 42.059 -0.400 0.000 1.221 398 L HN 0.422 nan 8.230 nan 0.000 0.430 399 F N 5.234 125.074 119.950 -0.184 0.000 2.361 399 F HA 0.432 4.958 4.527 -0.002 0.000 0.364 399 F C 0.241 175.974 175.800 -0.111 0.000 1.120 399 F CA -0.280 57.637 58.000 -0.138 0.000 1.102 399 F CB 0.640 39.605 39.000 -0.058 0.000 1.183 399 F HN 0.281 nan 8.300 nan 0.000 0.476 400 F N 2.439 122.491 119.950 0.170 0.000 2.553 400 F HA 0.101 4.627 4.527 -0.002 0.000 0.356 400 F C 0.844 176.715 175.800 0.118 0.000 1.142 400 F CA -0.336 57.764 58.000 0.166 0.000 1.322 400 F CB 0.489 39.601 39.000 0.187 0.000 1.126 400 F HN 0.299 nan 8.300 nan 0.000 0.599 401 K N 1.743 122.310 120.400 0.278 0.000 2.297 401 K HA 0.367 4.686 4.320 -0.002 0.000 0.286 401 K C -0.516 176.121 176.600 0.061 0.000 1.053 401 K CA -0.154 56.136 56.287 0.006 0.000 0.940 401 K CB 0.317 32.676 32.500 -0.234 0.000 1.019 401 K HN 0.819 nan 8.250 nan 0.000 0.475 402 T N 0.106 114.697 114.554 0.060 0.000 2.864 402 T HA 0.488 4.837 4.350 -0.002 0.000 0.299 402 T C -0.543 174.264 174.700 0.179 0.000 1.166 402 T CA -0.790 61.433 62.100 0.205 0.000 1.007 402 T CB 1.353 70.337 68.868 0.193 0.000 1.219 402 T HN 0.647 nan 8.240 nan 0.000 0.506 403 S N 0.000 115.835 115.700 0.225 0.000 2.498 403 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 403 S CA 0.000 58.282 58.200 0.137 0.000 1.107 403 S CB 0.000 63.237 63.200 0.061 0.000 0.593 403 S HN 0.000 nan 8.310 nan 0.000 0.517