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 2hul_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKCELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.809 176.300 -0.819 0.000 1.140 1 M CA 0.000 54.760 55.300 -0.900 0.000 0.988 1 M CB 0.000 31.578 32.600 -1.703 0.000 1.302 2 N N 1.997 120.275 118.700 -0.702 0.000 3.277 2 N HA 0.463 5.188 4.740 -0.024 0.000 0.278 2 N C -0.121 175.209 175.510 -0.299 0.000 1.544 2 N CA -0.679 52.199 53.050 -0.288 0.000 0.869 2 N CB 0.133 38.587 38.487 -0.055 0.000 1.584 2 N HN 0.538 nan 8.380 nan 0.000 0.564 3 I N -0.399 120.049 120.570 -0.203 0.000 2.264 3 I HA -0.001 4.155 4.170 -0.024 0.000 0.248 3 I C 1.053 176.922 176.117 -0.414 0.000 1.111 3 I CA 1.450 62.544 61.300 -0.342 0.000 1.382 3 I CB -0.507 37.207 38.000 -0.477 0.000 1.060 3 I HN 0.569 nan 8.210 nan 0.000 0.418 4 F N 0.819 120.689 119.950 -0.135 0.000 2.113 4 F HA -0.152 4.362 4.527 -0.022 0.000 0.297 4 F C 2.622 178.460 175.800 0.062 0.000 1.103 4 F CA 1.875 59.858 58.000 -0.028 0.000 1.248 4 F CB -1.041 37.924 39.000 -0.057 0.000 0.999 4 F HN 0.156 nan 8.300 nan 0.000 0.475 5 E N 0.208 120.446 120.200 0.064 0.000 2.077 5 E HA -0.247 4.089 4.350 -0.024 0.000 0.193 5 E C 2.320 178.831 176.600 -0.148 0.000 0.989 5 E CA 1.141 57.507 56.400 -0.056 0.000 0.800 5 E CB -0.189 29.408 29.700 -0.173 0.000 0.746 5 E HN 0.378 nan 8.360 nan 0.000 0.452 6 M N 0.304 119.710 119.600 -0.322 0.000 2.073 6 M HA -0.224 4.241 4.480 -0.024 0.000 0.258 6 M C 2.097 178.292 176.300 -0.176 0.000 1.070 6 M CA 1.592 56.612 55.300 -0.468 0.000 1.103 6 M CB -0.071 32.212 32.600 -0.529 0.000 1.321 6 M HN 0.230 nan 8.290 nan 0.000 0.405 7 L N -0.671 120.487 121.223 -0.108 0.000 2.141 7 L HA -0.183 4.142 4.340 -0.024 0.000 0.209 7 L C 2.527 179.368 176.870 -0.049 0.000 1.094 7 L CA 1.015 55.809 54.840 -0.077 0.000 0.763 7 L CB -0.513 41.449 42.059 -0.162 0.000 0.908 7 L HN 0.303 nan 8.230 nan 0.000 0.437 8 R N 0.014 120.502 120.500 -0.020 0.000 2.091 8 R HA -0.162 4.163 4.340 -0.024 0.000 0.238 8 R C 2.251 178.529 176.300 -0.036 0.000 1.136 8 R CA 1.454 57.491 56.100 -0.105 0.000 0.959 8 R CB -0.402 29.867 30.300 -0.051 0.000 0.856 8 R HN 0.322 nan 8.270 nan 0.000 0.437 9 I N 0.739 121.324 120.570 0.025 0.000 2.202 9 I HA -0.259 3.897 4.170 -0.024 0.000 0.242 9 I C 1.579 177.755 176.117 0.098 0.000 1.091 9 I CA 1.286 62.637 61.300 0.085 0.000 1.368 9 I CB -0.209 37.916 38.000 0.208 0.000 1.058 9 I HN 0.087 nan 8.210 nan 0.000 0.410 10 D N 0.291 120.771 120.400 0.132 0.000 2.183 10 D HA -0.118 4.507 4.640 -0.024 0.000 0.203 10 D C 2.044 178.406 176.300 0.103 0.000 0.969 10 D CA 1.014 55.096 54.000 0.138 0.000 0.842 10 D CB -0.023 40.888 40.800 0.184 0.000 0.957 10 D HN 0.371 nan 8.370 nan 0.000 0.484 11 E N -0.037 120.204 120.200 0.068 0.000 2.340 11 E HA 0.217 4.553 4.350 -0.024 0.000 0.198 11 E C 1.337 177.975 176.600 0.064 0.000 0.961 11 E CA 0.426 56.885 56.400 0.099 0.000 0.905 11 E CB 0.713 30.474 29.700 0.102 0.000 0.884 11 E HN 0.159 nan 8.360 nan 0.000 0.491 12 G N 1.867 110.664 108.800 -0.004 0.000 2.877 12 G HA2 -0.237 3.709 3.960 -0.024 0.000 0.279 12 G HA3 -0.237 3.709 3.960 -0.024 0.000 0.279 12 G C -0.791 174.071 174.900 -0.062 0.000 1.431 12 G CA -0.020 45.054 45.100 -0.043 0.000 0.883 12 G HN 0.190 nan 8.290 nan 0.000 0.547 13 L N 0.141 121.315 121.223 -0.080 0.000 2.385 13 L HA 0.931 5.257 4.340 -0.024 0.000 0.273 13 L C -0.212 176.616 176.870 -0.070 0.000 0.990 13 L CA -0.866 53.934 54.840 -0.066 0.000 0.821 13 L CB 1.727 43.741 42.059 -0.076 0.000 1.279 13 L HN 0.792 nan 8.230 nan 0.000 0.412 14 R N 5.405 125.896 120.500 -0.015 0.000 2.604 14 R HA 0.449 4.774 4.340 -0.024 0.000 0.281 14 R C -0.259 176.084 176.300 0.071 0.000 1.020 14 R CA -0.559 55.529 56.100 -0.020 0.000 0.899 14 R CB 1.859 32.079 30.300 -0.134 0.000 1.205 14 R HN 0.809 nan 8.270 nan 0.000 0.450 15 L N 1.035 122.287 121.223 0.049 0.000 2.607 15 L HA 0.272 4.598 4.340 -0.024 0.000 0.228 15 L C 0.273 177.188 176.870 0.076 0.000 1.123 15 L CA 0.629 55.503 54.840 0.056 0.000 0.890 15 L CB 0.133 42.209 42.059 0.028 0.000 1.103 15 L HN 0.251 nan 8.230 nan 0.000 0.468 16 K N 0.412 120.876 120.400 0.107 0.000 2.328 16 K HA 0.503 4.809 4.320 -0.024 0.000 0.246 16 K C -0.473 176.253 176.600 0.210 0.000 0.955 16 K CA -0.933 55.426 56.287 0.121 0.000 0.817 16 K CB 2.861 35.416 32.500 0.090 0.000 1.208 16 K HN -0.119 nan 8.250 nan 0.000 0.432 17 I N 3.264 123.937 120.570 0.171 0.000 2.752 17 I HA -0.090 4.065 4.170 -0.024 0.000 0.289 17 I C -0.220 176.078 176.117 0.302 0.000 1.197 17 I CA 0.419 61.837 61.300 0.196 0.000 1.432 17 I CB -0.304 37.760 38.000 0.106 0.000 1.359 17 I HN 0.530 nan 8.210 nan 0.000 0.571 18 Y N 4.371 124.773 120.300 0.170 0.000 2.609 18 Y HA 0.657 5.192 4.550 -0.025 0.000 0.342 18 Y C -1.179 174.803 175.900 0.138 0.000 1.058 18 Y CA -1.685 56.501 58.100 0.143 0.000 1.055 18 Y CB 0.965 39.474 38.460 0.082 0.000 1.292 18 Y HN 0.281 nan 8.280 nan 0.000 0.476 19 K N 2.445 122.883 120.400 0.064 0.000 2.183 19 K HA 0.220 4.525 4.320 -0.024 0.000 0.274 19 K C -0.798 175.779 176.600 -0.037 0.000 1.009 19 K CA -0.838 55.350 56.287 -0.164 0.000 0.888 19 K CB 0.931 33.300 32.500 -0.218 0.000 1.078 19 K HN 0.842 nan 8.250 nan 0.000 0.459 20 D N 0.647 120.962 120.400 -0.141 0.000 2.393 20 D HA -0.086 4.539 4.640 -0.024 0.000 0.246 20 D C 0.971 177.255 176.300 -0.026 0.000 1.275 20 D CA -0.195 53.817 54.000 0.021 0.000 0.979 20 D CB 0.253 41.075 40.800 0.036 0.000 1.101 20 D HN 0.569 nan 8.370 nan 0.000 0.505 21 T N -3.375 111.180 114.554 0.002 0.000 3.051 21 T HA -0.076 4.260 4.350 -0.024 0.000 0.269 21 T C 1.017 175.646 174.700 -0.118 0.000 1.127 21 T CA 0.843 62.919 62.100 -0.040 0.000 1.107 21 T CB -0.374 68.486 68.868 -0.015 0.000 0.898 21 T HN 0.554 nan 8.240 nan 0.000 0.517 22 E N 0.538 120.618 120.200 -0.201 0.000 2.481 22 E HA 0.365 4.701 4.350 -0.024 0.000 0.198 22 E C 1.460 177.673 176.600 -0.645 0.000 1.027 22 E CA 0.097 56.266 56.400 -0.385 0.000 0.900 22 E CB 0.235 29.697 29.700 -0.397 0.000 0.993 22 E HN 0.624 nan 8.360 nan 0.000 0.482 23 G N 1.000 109.517 108.800 -0.471 0.000 2.176 23 G HA2 -0.250 3.695 3.960 -0.024 0.000 0.232 23 G HA3 -0.250 3.695 3.960 -0.024 0.000 0.232 23 G C -0.307 174.311 174.900 -0.470 0.000 0.986 23 G CA -0.296 44.540 45.100 -0.440 0.000 0.643 23 G HN 0.147 nan 8.290 nan 0.000 0.522 24 Y N 0.294 120.455 120.300 -0.232 0.000 2.304 24 Y HA 0.613 5.148 4.550 -0.025 0.000 0.328 24 Y C 0.773 176.481 175.900 -0.320 0.000 1.123 24 Y CA -1.776 56.173 58.100 -0.253 0.000 1.218 24 Y CB 0.290 38.677 38.460 -0.122 0.000 1.207 24 Y HN 0.166 nan 8.280 nan 0.000 0.495 25 Y N 1.523 121.860 120.300 0.061 0.000 2.544 25 Y HA 0.294 4.829 4.550 -0.025 0.000 0.330 25 Y C 0.655 176.474 175.900 -0.135 0.000 1.136 25 Y CA 0.206 58.268 58.100 -0.064 0.000 1.417 25 Y CB 0.384 38.833 38.460 -0.018 0.000 1.229 25 Y HN 0.508 nan 8.280 nan 0.000 0.532 26 T N 4.759 119.213 114.554 -0.167 0.000 2.883 26 T HA 0.700 5.036 4.350 -0.024 0.000 0.301 26 T C -1.157 173.442 174.700 -0.169 0.000 1.158 26 T CA -0.701 61.249 62.100 -0.251 0.000 1.007 26 T CB 1.957 70.502 68.868 -0.538 0.000 1.186 26 T HN 0.546 nan 8.240 nan 0.000 0.499 27 I N -0.287 120.341 120.570 0.097 0.000 3.181 27 I HA 0.588 4.744 4.170 -0.024 0.000 0.311 27 I C 0.570 176.850 176.117 0.273 0.000 1.287 27 I CA 0.186 61.629 61.300 0.239 0.000 0.958 27 I CB 1.710 39.817 38.000 0.179 0.000 1.294 27 I HN 0.906 nan 8.210 nan 0.000 0.467 28 G N 3.895 112.831 108.800 0.226 0.000 2.550 28 G HA2 -0.268 3.677 3.960 -0.024 0.000 0.277 28 G HA3 -0.268 3.677 3.960 -0.024 0.000 0.277 28 G C -0.286 174.693 174.900 0.132 0.000 1.190 28 G CA 0.243 45.431 45.100 0.145 0.000 0.971 28 G HN 0.706 nan 8.290 nan 0.000 0.559 29 I N 2.502 123.117 120.570 0.074 0.000 2.395 29 I HA 0.482 4.638 4.170 -0.024 0.000 0.282 29 I C 1.353 177.611 176.117 0.235 0.000 1.107 29 I CA 0.715 61.980 61.300 -0.057 0.000 1.210 29 I CB 0.386 37.986 38.000 -0.667 0.000 1.456 29 I HN 1.860 nan 8.210 nan 0.000 0.504 30 G N 3.311 112.293 108.800 0.303 0.000 2.198 30 G HA2 -0.345 3.600 3.960 -0.024 0.000 0.260 30 G HA3 -0.345 3.600 3.960 -0.024 0.000 0.260 30 G C 0.180 175.263 174.900 0.305 0.000 1.025 30 G CA 0.055 45.390 45.100 0.391 0.000 0.769 30 G HN 0.771 nan 8.290 nan 0.000 0.507 31 H N -0.360 118.814 119.070 0.173 0.000 2.934 31 H HA 0.496 5.037 4.556 -0.025 0.000 0.273 31 H C 0.614 175.952 175.328 0.018 0.000 1.121 31 H CA -0.707 55.381 56.048 0.067 0.000 1.451 31 H CB 0.406 30.220 29.762 0.085 0.000 1.469 31 H HN 0.355 nan 8.280 nan 0.000 0.476 32 L N 6.041 127.020 121.223 -0.407 0.000 2.418 32 L HA 0.102 4.427 4.340 -0.024 0.000 0.274 32 L C -0.082 176.586 176.870 -0.336 0.000 1.135 32 L CA 0.367 55.040 54.840 -0.278 0.000 0.870 32 L CB 0.252 42.168 42.059 -0.238 0.000 1.154 32 L HN 0.857 nan 8.230 nan 0.000 0.462 33 L N 3.177 124.348 121.223 -0.087 0.000 2.145 33 L HA 0.195 4.521 4.340 -0.024 0.000 0.201 33 L C 0.857 177.721 176.870 -0.011 0.000 1.075 33 L CA 0.884 55.731 54.840 0.012 0.000 0.773 33 L CB -0.096 42.020 42.059 0.095 0.000 0.936 33 L HN 0.803 nan 8.230 nan 0.000 0.451 34 T N -2.081 112.478 114.554 0.008 0.000 2.827 34 T HA 0.194 4.529 4.350 -0.024 0.000 0.328 34 T C -0.413 174.267 174.700 -0.034 0.000 1.598 34 T CA -0.660 61.435 62.100 -0.008 0.000 1.043 34 T CB 1.506 70.404 68.868 0.050 0.000 1.447 34 T HN -0.030 nan 8.240 nan 0.000 0.491 35 K N 1.080 121.397 120.400 -0.138 0.000 2.374 35 K HA 0.212 4.518 4.320 -0.024 0.000 0.196 35 K C 0.876 177.508 176.600 0.054 0.000 1.023 35 K CA -0.110 56.035 56.287 -0.236 0.000 1.103 35 K CB 0.406 32.587 32.500 -0.533 0.000 0.848 35 K HN 0.484 nan 8.250 nan 0.000 0.528 36 S N 2.384 118.133 115.700 0.082 0.000 2.560 36 S HA 0.053 4.509 4.470 -0.024 0.000 0.284 36 S C -1.484 173.249 174.600 0.223 0.000 1.327 36 S CA -1.227 57.049 58.200 0.126 0.000 1.055 36 S CB 0.633 63.888 63.200 0.092 0.000 0.868 36 S HN 0.058 nan 8.310 nan 0.000 0.506 37 P HA 0.052 nan 4.420 nan 0.000 0.242 37 P C 0.023 177.516 177.300 0.323 0.000 1.197 37 P CA 0.150 63.378 63.100 0.214 0.000 0.765 37 P CB -0.111 31.660 31.700 0.117 0.000 0.936 38 S N 0.456 116.307 115.700 0.251 0.000 2.430 38 S HA 0.202 4.657 4.470 -0.024 0.000 0.289 38 S C 1.014 175.574 174.600 -0.067 0.000 1.143 38 S CA -0.757 57.511 58.200 0.114 0.000 1.067 38 S CB 0.220 63.447 63.200 0.044 0.000 0.964 38 S HN -0.129 nan 8.310 nan 0.000 0.485 39 L N 6.092 127.202 121.223 -0.188 0.000 2.083 39 L HA 0.012 4.337 4.340 -0.024 0.000 0.209 39 L C 1.922 178.597 176.870 -0.325 0.000 1.083 39 L CA 1.843 56.354 54.840 -0.548 0.000 0.752 39 L CB -0.921 40.976 42.059 -0.270 0.000 0.899 39 L HN 0.675 nan 8.230 nan 0.000 0.433 40 N N 0.158 118.766 118.700 -0.153 0.000 2.166 40 N HA -0.149 4.576 4.740 -0.024 0.000 0.186 40 N C 1.835 177.287 175.510 -0.097 0.000 1.019 40 N CA 1.505 54.494 53.050 -0.102 0.000 0.856 40 N CB -0.355 38.101 38.487 -0.052 0.000 0.993 40 N HN 0.525 nan 8.380 nan 0.000 0.426 41 A N 1.186 123.955 122.820 -0.086 0.000 1.883 41 A HA -0.053 4.252 4.320 -0.024 0.000 0.217 41 A C 2.414 179.949 177.584 -0.082 0.000 1.186 41 A CA 2.135 54.138 52.037 -0.056 0.000 0.624 41 A CB -0.944 18.047 19.000 -0.015 0.000 0.822 41 A HN 0.324 nan 8.150 nan 0.000 0.444 42 A N -0.402 122.314 122.820 -0.172 0.000 1.908 42 A HA -0.199 4.106 4.320 -0.024 0.000 0.218 42 A C 2.133 179.644 177.584 -0.121 0.000 1.181 42 A CA 1.961 53.892 52.037 -0.176 0.000 0.627 42 A CB -0.471 18.251 19.000 -0.464 0.000 0.818 42 A HN 0.558 nan 8.150 nan 0.000 0.445 43 K N -1.087 119.225 120.400 -0.147 0.000 2.057 43 K HA -0.165 4.140 4.320 -0.024 0.000 0.207 43 K C 2.201 178.773 176.600 -0.047 0.000 1.049 43 K CA 1.364 57.600 56.287 -0.086 0.000 0.931 43 K CB -0.521 31.927 32.500 -0.087 0.000 0.714 43 K HN 0.606 nan 8.250 nan 0.000 0.440 44 C N 1.762 121.034 119.300 -0.045 0.000 2.446 44 C HA -0.069 4.376 4.460 -0.024 0.000 0.277 44 C C 2.421 177.404 174.990 -0.011 0.000 1.275 44 C CA 0.871 59.874 59.018 -0.024 0.000 1.727 44 C CB -0.617 27.110 27.740 -0.023 0.000 2.010 44 C HN 0.401 nan 8.230 nan 0.000 0.486 45 E N 0.502 120.698 120.200 -0.007 0.000 2.118 45 E HA -0.185 4.150 4.350 -0.024 0.000 0.195 45 E C 1.952 178.573 176.600 0.034 0.000 0.992 45 E CA 1.042 57.453 56.400 0.019 0.000 0.804 45 E CB -0.698 29.019 29.700 0.028 0.000 0.741 45 E HN 0.650 nan 8.360 nan 0.000 0.458 46 L N 1.909 123.146 121.223 0.023 0.000 1.994 46 L HA -0.176 4.149 4.340 -0.024 0.000 0.208 46 L C 1.528 178.399 176.870 0.002 0.000 1.071 46 L CA 1.977 56.830 54.840 0.020 0.000 0.745 46 L CB -0.640 41.428 42.059 0.014 0.000 0.892 46 L HN -0.097 nan 8.230 nan 0.000 0.431 47 D N -0.352 120.046 120.400 -0.003 0.000 2.123 47 D HA -0.231 4.394 4.640 -0.024 0.000 0.196 47 D C 2.200 178.498 176.300 -0.004 0.000 0.992 47 D CA 1.389 55.385 54.000 -0.005 0.000 0.833 47 D CB -0.073 40.722 40.800 -0.007 0.000 0.954 47 D HN 0.351 nan 8.370 nan 0.000 0.455 48 K N 0.193 120.593 120.400 0.001 0.000 2.057 48 K HA -0.053 4.252 4.320 -0.024 0.000 0.207 48 K C 1.997 178.598 176.600 0.002 0.000 1.049 48 K CA 1.203 57.493 56.287 0.004 0.000 0.931 48 K CB -0.053 32.453 32.500 0.010 0.000 0.714 48 K HN 0.052 nan 8.250 nan 0.000 0.440 49 A N 0.798 123.620 122.820 0.002 0.000 1.933 49 A HA -0.112 4.194 4.320 -0.024 0.000 0.218 49 A C 1.865 179.422 177.584 -0.044 0.000 1.175 49 A CA 1.211 53.235 52.037 -0.023 0.000 0.628 49 A CB -0.299 18.668 19.000 -0.056 0.000 0.814 49 A HN 0.249 nan 8.150 nan 0.000 0.444 50 I N -1.876 118.673 120.570 -0.034 0.000 3.035 50 I HA 0.139 4.294 4.170 -0.024 0.000 0.271 50 I C 1.804 177.912 176.117 -0.016 0.000 1.190 50 I CA 1.336 62.618 61.300 -0.030 0.000 1.472 50 I CB -1.381 36.604 38.000 -0.025 0.000 1.116 50 I HN 0.509 nan 8.210 nan 0.000 0.443 51 G N 2.799 111.592 108.800 -0.011 0.000 2.132 51 G HA2 -0.254 3.691 3.960 -0.024 0.000 0.228 51 G HA3 -0.254 3.691 3.960 -0.024 0.000 0.228 51 G C 0.351 175.248 174.900 -0.006 0.000 1.000 51 G CA 0.461 45.556 45.100 -0.007 0.000 0.693 51 G HN 0.603 nan 8.290 nan 0.000 0.515 52 R N -2.083 118.413 120.500 -0.006 0.000 2.733 52 R HA 0.550 4.875 4.340 -0.024 0.000 0.272 52 R C -1.248 175.049 176.300 -0.005 0.000 1.029 52 R CA -1.109 54.988 56.100 -0.005 0.000 0.888 52 R CB 0.252 30.550 30.300 -0.004 0.000 1.251 52 R HN -0.046 nan 8.270 nan 0.000 0.464 53 N N 1.403 120.100 118.700 -0.004 0.000 2.448 53 N HA 0.043 4.768 4.740 -0.024 0.000 0.250 53 N C 0.339 175.847 175.510 -0.003 0.000 1.136 53 N CA 0.253 53.300 53.050 -0.004 0.000 0.953 53 N CB 1.490 39.974 38.487 -0.004 0.000 1.251 53 N HN 0.745 nan 8.380 nan 0.000 0.502 54 T N -1.670 112.883 114.554 -0.003 0.000 3.067 54 T HA -0.044 4.292 4.350 -0.024 0.000 0.257 54 T C 0.893 175.594 174.700 0.002 0.000 1.105 54 T CA -0.070 62.030 62.100 -0.000 0.000 1.104 54 T CB -0.049 68.820 68.868 0.001 0.000 0.925 54 T HN 0.410 nan 8.240 nan 0.000 0.498 55 N N 1.133 119.832 118.700 -0.002 0.000 2.735 55 N HA -0.177 4.549 4.740 -0.024 0.000 0.248 55 N C 0.976 176.488 175.510 0.003 0.000 1.083 55 N CA 1.371 54.420 53.050 -0.001 0.000 0.703 55 N CB -1.623 36.865 38.487 0.001 0.000 1.005 55 N HN 1.096 nan 8.380 nan 0.000 0.550 56 G N -2.921 105.880 108.800 0.003 0.000 2.162 56 G HA2 -0.254 3.691 3.960 -0.024 0.000 0.260 56 G HA3 -0.254 3.691 3.960 -0.024 0.000 0.260 56 G C -0.091 174.827 174.900 0.029 0.000 0.976 56 G CA 0.478 45.585 45.100 0.012 0.000 0.655 56 G HN 0.878 nan 8.290 nan 0.000 0.533 57 V N 1.806 121.734 119.914 0.023 0.000 2.588 57 V HA 0.736 4.842 4.120 -0.024 0.000 0.304 57 V C 0.512 176.619 176.094 0.022 0.000 1.042 57 V CA -0.476 61.841 62.300 0.028 0.000 0.877 57 V CB 1.784 33.620 31.823 0.022 0.000 0.996 57 V HN 0.667 nan 8.190 nan 0.000 0.425 58 I N 1.371 121.957 120.570 0.027 0.000 3.023 58 I HA 0.887 5.042 4.170 -0.024 0.000 0.312 58 I C 0.413 176.540 176.117 0.016 0.000 1.056 58 I CA -0.548 60.763 61.300 0.019 0.000 1.033 58 I CB 2.417 40.428 38.000 0.018 0.000 1.233 58 I HN 0.653 nan 8.210 nan 0.000 0.462 59 T N -0.420 114.141 114.554 0.011 0.000 2.902 59 T HA 0.390 4.725 4.350 -0.024 0.000 0.280 59 T C 0.686 175.393 174.700 0.011 0.000 0.992 59 T CA -0.619 61.487 62.100 0.009 0.000 1.015 59 T CB 1.609 70.481 68.868 0.006 0.000 1.044 59 T HN 0.761 nan 8.240 nan 0.000 0.520 60 K N 0.349 120.754 120.400 0.008 0.000 2.063 60 K HA -0.137 4.168 4.320 -0.024 0.000 0.208 60 K C 1.769 178.378 176.600 0.015 0.000 1.048 60 K CA 1.857 58.149 56.287 0.009 0.000 0.928 60 K CB -0.164 32.337 32.500 0.002 0.000 0.713 60 K HN 0.581 nan 8.250 nan 0.000 0.442 61 D N 0.674 121.081 120.400 0.012 0.000 2.178 61 D HA -0.119 4.507 4.640 -0.024 0.000 0.202 61 D C 1.713 178.025 176.300 0.020 0.000 0.974 61 D CA 1.025 55.033 54.000 0.014 0.000 0.841 61 D CB 0.015 40.818 40.800 0.006 0.000 0.953 61 D HN 0.293 nan 8.370 nan 0.000 0.478 62 E N 0.713 120.922 120.200 0.015 0.000 2.077 62 E HA -0.121 4.215 4.350 -0.024 0.000 0.193 62 E C 2.134 178.748 176.600 0.024 0.000 0.989 62 E CA 0.966 57.373 56.400 0.011 0.000 0.800 62 E CB -0.025 29.676 29.700 0.002 0.000 0.746 62 E HN 0.166 nan 8.360 nan 0.000 0.452 63 A N 1.599 124.440 122.820 0.033 0.000 1.908 63 A HA -0.242 4.064 4.320 -0.024 0.000 0.218 63 A C 1.999 179.651 177.584 0.112 0.000 1.181 63 A CA 1.439 53.510 52.037 0.056 0.000 0.627 63 A CB -0.363 18.658 19.000 0.036 0.000 0.818 63 A HN 0.094 nan 8.150 nan 0.000 0.445 64 E N -0.200 120.063 120.200 0.104 0.000 2.110 64 E HA -0.190 4.146 4.350 -0.024 0.000 0.193 64 E C 2.006 178.703 176.600 0.162 0.000 0.988 64 E CA 1.379 57.877 56.400 0.163 0.000 0.804 64 E CB -0.332 29.420 29.700 0.086 0.000 0.745 64 E HN 0.771 nan 8.360 nan 0.000 0.458 65 K N 1.033 121.488 120.400 0.091 0.000 2.057 65 K HA -0.100 4.205 4.320 -0.024 0.000 0.207 65 K C 2.329 178.986 176.600 0.095 0.000 1.049 65 K CA 0.783 57.111 56.287 0.067 0.000 0.931 65 K CB -0.133 32.384 32.500 0.029 0.000 0.714 65 K HN 0.063 nan 8.250 nan 0.000 0.440 66 L N 0.327 121.604 121.223 0.090 0.000 2.083 66 L HA -0.176 4.149 4.340 -0.024 0.000 0.209 66 L C 2.549 179.585 176.870 0.277 0.000 1.083 66 L CA 1.023 55.911 54.840 0.080 0.000 0.752 66 L CB -0.500 41.519 42.059 -0.066 0.000 0.899 66 L HN 0.204 nan 8.230 nan 0.000 0.433 67 F N 1.181 121.229 119.950 0.163 0.000 2.146 67 F HA -0.211 4.301 4.527 -0.024 0.000 0.298 67 F C 2.498 178.489 175.800 0.318 0.000 1.096 67 F CA 1.459 59.633 58.000 0.290 0.000 1.275 67 F CB -0.650 38.495 39.000 0.241 0.000 1.008 67 F HN 0.142 nan 8.300 nan 0.000 0.480 68 N N 0.574 119.393 118.700 0.198 0.000 2.069 68 N HA -0.232 4.493 4.740 -0.024 0.000 0.191 68 N C 1.790 177.371 175.510 0.118 0.000 1.031 68 N CA 1.873 54.973 53.050 0.083 0.000 0.852 68 N CB -0.283 38.217 38.487 0.021 0.000 1.018 68 N HN 0.518 nan 8.380 nan 0.000 0.423 69 Q N -0.208 119.665 119.800 0.123 0.000 2.124 69 Q HA -0.111 4.214 4.340 -0.024 0.000 0.202 69 Q C 1.199 177.266 176.000 0.113 0.000 0.977 69 Q CA 1.264 57.126 55.803 0.098 0.000 0.850 69 Q CB 0.007 28.793 28.738 0.079 0.000 0.901 69 Q HN 0.395 nan 8.270 nan 0.000 0.429 70 D N -0.241 120.267 120.400 0.181 0.000 2.162 70 D HA -0.082 4.543 4.640 -0.024 0.000 0.203 70 D C 1.965 178.384 176.300 0.199 0.000 0.967 70 D CA 0.693 54.771 54.000 0.130 0.000 0.840 70 D CB 0.018 40.897 40.800 0.132 0.000 0.972 70 D HN 0.020 nan 8.370 nan 0.000 0.482 71 V N 1.087 121.175 119.914 0.291 0.000 2.358 71 V HA -0.218 3.888 4.120 -0.024 0.000 0.246 71 V C 2.081 178.219 176.094 0.074 0.000 1.047 71 V CA 1.761 64.160 62.300 0.166 0.000 1.035 71 V CB -0.386 31.349 31.823 -0.146 0.000 0.658 71 V HN 0.092 nan 8.190 nan 0.000 0.452 72 D N 0.270 120.716 120.400 0.076 0.000 2.144 72 D HA -0.117 4.508 4.640 -0.024 0.000 0.200 72 D C 2.128 178.438 176.300 0.017 0.000 0.978 72 D CA 1.403 55.430 54.000 0.044 0.000 0.833 72 D CB -0.121 40.710 40.800 0.052 0.000 0.961 72 D HN 0.354 nan 8.370 nan 0.000 0.470 73 A N 0.484 123.317 122.820 0.022 0.000 1.908 73 A HA -0.007 4.298 4.320 -0.024 0.000 0.218 73 A C 2.368 179.938 177.584 -0.024 0.000 1.181 73 A CA 2.243 54.276 52.037 -0.007 0.000 0.627 73 A CB -1.037 17.954 19.000 -0.016 0.000 0.818 73 A HN 0.320 nan 8.150 nan 0.000 0.445 74 A N -0.586 122.233 122.820 -0.002 0.000 1.877 74 A HA 0.006 4.311 4.320 -0.024 0.000 0.216 74 A C 2.233 179.781 177.584 -0.059 0.000 1.186 74 A CA 1.788 53.822 52.037 -0.005 0.000 0.620 74 A CB -0.958 18.094 19.000 0.087 0.000 0.822 74 A HN 0.405 nan 8.150 nan 0.000 0.443 75 V N 0.300 120.173 119.914 -0.067 0.000 2.343 75 V HA -0.266 3.839 4.120 -0.024 0.000 0.247 75 V C 2.658 178.650 176.094 -0.170 0.000 1.051 75 V CA 2.275 64.481 62.300 -0.155 0.000 1.036 75 V CB -0.872 30.894 31.823 -0.095 0.000 0.654 75 V HN 0.689 nan 8.190 nan 0.000 0.451 76 R N 0.449 120.894 120.500 -0.093 0.000 2.091 76 R HA -0.162 4.164 4.340 -0.024 0.000 0.238 76 R C 2.316 178.564 176.300 -0.087 0.000 1.136 76 R CA 1.963 58.017 56.100 -0.077 0.000 0.959 76 R CB -0.757 29.518 30.300 -0.042 0.000 0.856 76 R HN 0.532 nan 8.270 nan 0.000 0.437 77 G N 0.966 109.717 108.800 -0.082 0.000 2.408 77 G HA2 -0.203 3.742 3.960 -0.024 0.000 0.217 77 G HA3 -0.203 3.742 3.960 -0.024 0.000 0.217 77 G C 1.508 176.351 174.900 -0.096 0.000 1.150 77 G CA 0.758 45.814 45.100 -0.074 0.000 0.776 77 G HN 0.286 nan 8.290 nan 0.000 0.542 78 I N 0.340 120.820 120.570 -0.150 0.000 2.226 78 I HA -0.122 4.033 4.170 -0.024 0.000 0.245 78 I C 2.618 178.616 176.117 -0.198 0.000 1.100 78 I CA 0.770 61.951 61.300 -0.199 0.000 1.374 78 I CB -0.143 37.636 38.000 -0.369 0.000 1.057 78 I HN 0.118 nan 8.210 nan 0.000 0.413 79 L N 0.010 121.099 121.223 -0.223 0.000 2.201 79 L HA -0.122 4.203 4.340 -0.024 0.000 0.212 79 L C 2.383 179.208 176.870 -0.075 0.000 1.105 79 L CA 1.073 55.819 54.840 -0.155 0.000 0.775 79 L CB -0.413 41.561 42.059 -0.142 0.000 0.913 79 L HN 0.175 nan 8.230 nan 0.000 0.440 80 R N -0.657 119.803 120.500 -0.067 0.000 2.297 80 R HA 0.045 4.370 4.340 -0.024 0.000 0.197 80 R C 0.655 176.937 176.300 -0.030 0.000 0.943 80 R CA -0.048 56.028 56.100 -0.040 0.000 1.038 80 R CB -0.015 30.264 30.300 -0.036 0.000 0.957 80 R HN 0.209 nan 8.270 nan 0.000 0.484 81 N N 0.368 119.047 118.700 -0.036 0.000 2.408 81 N HA 0.131 4.856 4.740 -0.024 0.000 0.280 81 N C 0.237 175.741 175.510 -0.010 0.000 1.002 81 N CA 0.008 53.045 53.050 -0.022 0.000 0.907 81 N CB 1.800 40.273 38.487 -0.025 0.000 1.161 81 N HN 0.007 nan 8.380 nan 0.000 0.488 82 A N 4.179 126.997 122.820 -0.003 0.000 2.070 82 A HA -0.087 4.219 4.320 -0.024 0.000 0.220 82 A C 1.793 179.383 177.584 0.010 0.000 1.159 82 A CA 1.281 53.321 52.037 0.004 0.000 0.656 82 A CB -0.002 19.000 19.000 0.003 0.000 0.800 82 A HN 0.766 nan 8.150 nan 0.000 0.453 83 K N -0.909 119.497 120.400 0.010 0.000 2.323 83 K HA 0.271 4.576 4.320 -0.024 0.000 0.197 83 K C 1.477 178.090 176.600 0.022 0.000 1.043 83 K CA 0.389 56.686 56.287 0.016 0.000 0.997 83 K CB 0.014 32.526 32.500 0.019 0.000 0.807 83 K HN 0.432 nan 8.250 nan 0.000 0.497 84 L N 0.457 121.689 121.223 0.016 0.000 2.221 84 L HA 0.030 4.355 4.340 -0.024 0.000 0.202 84 L C 2.414 179.316 176.870 0.054 0.000 1.074 84 L CA 0.590 55.444 54.840 0.023 0.000 0.795 84 L CB -0.227 41.826 42.059 -0.010 0.000 0.960 84 L HN 0.040 nan 8.230 nan 0.000 0.458 85 K N 0.809 121.228 120.400 0.032 0.000 2.044 85 K HA -0.188 4.118 4.320 -0.024 0.000 0.210 85 K C -0.563 176.114 176.600 0.127 0.000 1.049 85 K CA 1.820 58.150 56.287 0.071 0.000 0.927 85 K CB -0.754 31.766 32.500 0.033 0.000 0.713 85 K HN 0.138 nan 8.250 nan 0.000 0.443 86 P HA -0.130 nan 4.420 nan 0.000 0.217 86 P C 1.361 178.710 177.300 0.082 0.000 1.150 86 P CA 0.987 64.129 63.100 0.070 0.000 0.832 86 P CB 0.064 31.788 31.700 0.040 0.000 0.787 87 V N -1.143 118.825 119.914 0.090 0.000 2.270 87 V HA -0.269 3.837 4.120 -0.024 0.000 0.245 87 V C 2.363 178.545 176.094 0.147 0.000 1.043 87 V CA 1.747 64.104 62.300 0.095 0.000 1.014 87 V CB -1.536 30.331 31.823 0.073 0.000 0.645 87 V HN 0.025 nan 8.190 nan 0.000 0.447 88 Y N 1.543 121.866 120.300 0.039 0.000 2.114 88 Y HA -0.326 4.211 4.550 -0.022 0.000 0.282 88 Y C 2.433 178.357 175.900 0.040 0.000 1.165 88 Y CA 2.269 60.395 58.100 0.042 0.000 1.148 88 Y CB -0.318 38.157 38.460 0.026 0.000 0.972 88 Y HN 0.300 nan 8.280 nan 0.000 0.504 89 D N -0.624 119.856 120.400 0.132 0.000 2.182 89 D HA -0.175 4.451 4.640 -0.024 0.000 0.201 89 D C 2.402 178.690 176.300 -0.019 0.000 0.986 89 D CA 1.664 55.682 54.000 0.029 0.000 0.847 89 D CB -0.428 40.428 40.800 0.092 0.000 0.942 89 D HN 0.521 nan 8.370 nan 0.000 0.467 90 S N -0.591 115.120 115.700 0.018 0.000 2.470 90 S HA 0.013 4.468 4.470 -0.024 0.000 0.225 90 S C 1.058 175.686 174.600 0.046 0.000 1.006 90 S CA -0.102 58.117 58.200 0.033 0.000 0.934 90 S CB -0.148 63.081 63.200 0.049 0.000 0.778 90 S HN 0.094 nan 8.310 nan 0.000 0.517 91 L N 3.398 124.631 121.223 0.016 0.000 2.395 91 L HA 0.330 4.655 4.340 -0.024 0.000 0.269 91 L C 0.549 177.379 176.870 -0.067 0.000 1.133 91 L CA -0.866 53.989 54.840 0.026 0.000 0.812 91 L CB 0.491 42.571 42.059 0.035 0.000 1.125 91 L HN 0.396 nan 8.230 nan 0.000 0.452 92 D N 1.686 122.047 120.400 -0.066 0.000 2.369 92 D HA 0.036 4.662 4.640 -0.024 0.000 0.241 92 D C 0.798 177.008 176.300 -0.149 0.000 1.271 92 D CA -0.097 53.839 54.000 -0.106 0.000 0.942 92 D CB 1.230 41.957 40.800 -0.122 0.000 1.129 92 D HN 0.575 nan 8.370 nan 0.000 0.476 93 A N 0.644 123.386 122.820 -0.129 0.000 1.933 93 A HA -0.095 4.210 4.320 -0.024 0.000 0.218 93 A C 2.383 179.883 177.584 -0.139 0.000 1.175 93 A CA 1.348 53.320 52.037 -0.108 0.000 0.628 93 A CB -0.823 18.154 19.000 -0.038 0.000 0.814 93 A HN 0.436 nan 8.150 nan 0.000 0.444 94 V N 0.031 119.794 119.914 -0.251 0.000 2.270 94 V HA -0.254 3.851 4.120 -0.024 0.000 0.245 94 V C 2.602 178.385 176.094 -0.519 0.000 1.043 94 V CA 2.212 64.186 62.300 -0.544 0.000 1.014 94 V CB -0.809 30.518 31.823 -0.827 0.000 0.645 94 V HN 0.527 nan 8.190 nan 0.000 0.447 95 R N -0.334 119.932 120.500 -0.391 0.000 2.120 95 R HA -0.089 4.236 4.340 -0.024 0.000 0.234 95 R C 2.492 178.709 176.300 -0.138 0.000 1.123 95 R CA 1.070 57.004 56.100 -0.277 0.000 0.975 95 R CB -0.332 29.879 30.300 -0.149 0.000 0.866 95 R HN 0.483 nan 8.270 nan 0.000 0.446 96 R N 0.351 120.773 120.500 -0.130 0.000 2.096 96 R HA -0.089 4.236 4.340 -0.024 0.000 0.235 96 R C 2.296 178.579 176.300 -0.029 0.000 1.127 96 R CA 1.344 57.403 56.100 -0.069 0.000 0.968 96 R CB -0.314 29.858 30.300 -0.215 0.000 0.861 96 R HN 0.202 nan 8.270 nan 0.000 0.440 97 A N 1.225 123.987 122.820 -0.097 0.000 1.902 97 A HA -0.108 4.197 4.320 -0.024 0.000 0.217 97 A C 2.370 179.863 177.584 -0.152 0.000 1.181 97 A CA 1.635 53.631 52.037 -0.069 0.000 0.623 97 A CB -0.545 18.508 19.000 0.088 0.000 0.818 97 A HN 0.391 nan 8.150 nan 0.000 0.443 98 A N -0.616 122.000 122.820 -0.341 0.000 1.902 98 A HA -0.042 4.263 4.320 -0.024 0.000 0.217 98 A C 2.124 179.509 177.584 -0.330 0.000 1.181 98 A CA 1.734 53.427 52.037 -0.573 0.000 0.623 98 A CB -0.583 17.546 19.000 -1.451 0.000 0.818 98 A HN 0.584 nan 8.150 nan 0.000 0.443 99 L N -0.041 121.147 121.223 -0.059 0.000 2.017 99 L HA -0.096 4.230 4.340 -0.024 0.000 0.208 99 L C 2.261 179.172 176.870 0.068 0.000 1.073 99 L CA 1.711 56.661 54.840 0.182 0.000 0.745 99 L CB -0.435 41.798 42.059 0.290 0.000 0.894 99 L HN 0.441 nan 8.230 nan 0.000 0.432 100 I N -0.357 120.246 120.570 0.056 0.000 2.208 100 I HA -0.320 3.836 4.170 -0.024 0.000 0.245 100 I C 2.381 178.519 176.117 0.035 0.000 1.097 100 I CA 1.336 62.656 61.300 0.034 0.000 1.363 100 I CB -0.620 37.382 38.000 0.003 0.000 1.051 100 I HN 0.440 nan 8.210 nan 0.000 0.413 101 N N 1.451 120.143 118.700 -0.014 0.000 2.036 101 N HA -0.218 4.508 4.740 -0.024 0.000 0.195 101 N C 1.955 177.518 175.510 0.088 0.000 1.037 101 N CA 1.936 54.993 53.050 0.013 0.000 0.855 101 N CB -0.179 38.302 38.487 -0.010 0.000 1.033 101 N HN 0.268 nan 8.380 nan 0.000 0.423 102 M N -0.045 119.551 119.600 -0.007 0.000 2.108 102 M HA -0.153 4.312 4.480 -0.024 0.000 0.261 102 M C 2.188 178.437 176.300 -0.086 0.000 1.066 102 M CA 1.255 56.462 55.300 -0.155 0.000 1.107 102 M CB -0.220 32.147 32.600 -0.388 0.000 1.356 102 M HN -0.024 nan 8.290 nan 0.000 0.406 103 V N -0.395 119.505 119.914 -0.024 0.000 2.453 103 V HA -0.233 3.872 4.120 -0.024 0.000 0.247 103 V C 2.073 178.209 176.094 0.070 0.000 1.048 103 V CA 1.518 63.817 62.300 -0.002 0.000 1.049 103 V CB -0.803 31.012 31.823 -0.014 0.000 0.672 103 V HN 0.362 nan 8.190 nan 0.000 0.457 104 F N 0.944 120.882 119.950 -0.020 0.000 2.126 104 F HA -0.255 4.256 4.527 -0.026 0.000 0.299 104 F C 2.538 178.362 175.800 0.041 0.000 1.096 104 F CA 2.442 60.454 58.000 0.020 0.000 1.255 104 F CB -0.186 38.841 39.000 0.046 0.000 0.997 104 F HN 0.142 nan 8.300 nan 0.000 0.479 105 Q N -0.345 119.650 119.800 0.324 0.000 2.020 105 Q HA -0.145 4.180 4.340 -0.024 0.000 0.198 105 Q C 1.971 178.032 176.000 0.102 0.000 0.974 105 Q CA 1.765 57.718 55.803 0.249 0.000 0.829 105 Q CB -0.055 28.864 28.738 0.302 0.000 0.894 105 Q HN 0.490 nan 8.270 nan 0.000 0.433 106 M N -0.769 118.864 119.600 0.055 0.000 2.367 106 M HA 0.242 4.708 4.480 -0.024 0.000 0.256 106 M C 0.374 176.678 176.300 0.006 0.000 1.091 106 M CA 0.483 55.808 55.300 0.041 0.000 1.049 106 M CB 1.594 34.215 32.600 0.036 0.000 1.406 106 M HN 0.337 nan 8.290 nan 0.000 0.498 107 G N 1.396 110.183 108.800 -0.021 0.000 2.730 107 G HA2 -0.213 3.732 3.960 -0.024 0.000 0.686 107 G HA3 -0.213 3.732 3.960 -0.024 0.000 0.686 107 G C 0.081 174.968 174.900 -0.021 0.000 1.343 107 G CA -0.015 45.064 45.100 -0.035 0.000 0.826 107 G HN 0.467 nan 8.290 nan 0.000 0.582 108 E N -0.511 119.672 120.200 -0.028 0.000 2.038 108 E HA -0.174 4.161 4.350 -0.024 0.000 0.195 108 E C 2.429 179.028 176.600 -0.001 0.000 1.000 108 E CA 2.295 58.681 56.400 -0.023 0.000 0.803 108 E CB -0.330 29.351 29.700 -0.031 0.000 0.750 108 E HN 0.616 nan 8.360 nan 0.000 0.448 109 T N 0.112 114.667 114.554 0.001 0.000 2.684 109 T HA -0.132 4.203 4.350 -0.024 0.000 0.267 109 T C 1.705 176.430 174.700 0.042 0.000 1.036 109 T CA 1.353 63.461 62.100 0.014 0.000 1.148 109 T CB -0.780 68.089 68.868 0.003 0.000 0.863 109 T HN 0.466 nan 8.240 nan 0.000 0.436 110 G N 1.083 109.915 108.800 0.053 0.000 2.459 110 G HA2 -0.197 3.748 3.960 -0.024 0.000 0.217 110 G HA3 -0.197 3.748 3.960 -0.024 0.000 0.217 110 G C 1.698 176.736 174.900 0.231 0.000 1.183 110 G CA 1.112 46.279 45.100 0.112 0.000 0.776 110 G HN 0.453 nan 8.290 nan 0.000 0.552 111 V N 1.542 121.542 119.914 0.143 0.000 2.515 111 V HA -0.034 4.071 4.120 -0.024 0.000 0.250 111 V C 3.265 179.469 176.094 0.183 0.000 1.058 111 V CA 1.681 64.042 62.300 0.103 0.000 1.064 111 V CB -0.748 30.990 31.823 -0.143 0.000 0.675 111 V HN 0.474 nan 8.190 nan 0.000 0.461 112 A N 0.763 123.645 122.820 0.104 0.000 2.125 112 A HA -0.061 4.245 4.320 -0.024 0.000 0.219 112 A C 2.257 179.905 177.584 0.107 0.000 1.156 112 A CA 1.593 53.678 52.037 0.081 0.000 0.671 112 A CB -0.847 18.176 19.000 0.038 0.000 0.794 112 A HN 0.553 nan 8.150 nan 0.000 0.459 113 G N -1.849 107.033 108.800 0.137 0.000 2.744 113 G HA2 0.108 4.054 3.960 -0.024 0.000 0.211 113 G HA3 0.108 4.054 3.960 -0.024 0.000 0.211 113 G C 0.346 175.265 174.900 0.032 0.000 1.143 113 G CA -0.077 45.057 45.100 0.056 0.000 0.788 113 G HN 0.383 nan 8.290 nan 0.000 0.534 114 F N 2.322 122.255 119.950 -0.027 0.000 2.705 114 F HA 0.210 4.721 4.527 -0.026 0.000 0.355 114 F C 1.986 177.768 175.800 -0.030 0.000 1.172 114 F CA -0.213 57.770 58.000 -0.027 0.000 1.332 114 F CB -0.447 38.522 39.000 -0.051 0.000 1.621 114 F HN -0.076 nan 8.300 nan 0.000 0.605 115 T N -0.567 114.038 114.554 0.085 0.000 2.635 115 T HA -0.241 4.094 4.350 -0.024 0.000 0.267 115 T C 2.034 176.756 174.700 0.037 0.000 1.040 115 T CA 1.765 63.894 62.100 0.047 0.000 1.156 115 T CB -0.063 68.813 68.868 0.014 0.000 0.863 115 T HN 0.375 nan 8.240 nan 0.000 0.430 116 N N 0.868 119.586 118.700 0.031 0.000 2.171 116 N HA 0.011 4.737 4.740 -0.024 0.000 0.184 116 N C 2.234 177.756 175.510 0.020 0.000 1.021 116 N CA 0.887 53.947 53.050 0.016 0.000 0.854 116 N CB -0.457 38.034 38.487 0.008 0.000 0.994 116 N HN 0.262 nan 8.380 nan 0.000 0.426 117 S N 1.513 117.252 115.700 0.066 0.000 2.368 117 S HA 0.032 4.488 4.470 -0.024 0.000 0.225 117 S C 2.184 176.762 174.600 -0.038 0.000 1.030 117 S CA 0.587 58.809 58.200 0.038 0.000 0.999 117 S CB -0.256 63.024 63.200 0.133 0.000 0.844 117 S HN 0.222 nan 8.310 nan 0.000 0.459 118 L N 1.040 122.260 121.223 -0.006 0.000 2.042 118 L HA -0.147 4.178 4.340 -0.024 0.000 0.210 118 L C 2.743 179.588 176.870 -0.042 0.000 1.076 118 L CA 1.401 56.218 54.840 -0.037 0.000 0.749 118 L CB -0.450 41.612 42.059 0.005 0.000 0.893 118 L HN 0.259 nan 8.230 nan 0.000 0.432 119 R N 0.174 120.656 120.500 -0.030 0.000 2.073 119 R HA -0.177 4.149 4.340 -0.024 0.000 0.234 119 R C 2.352 178.605 176.300 -0.078 0.000 1.134 119 R CA 1.610 57.684 56.100 -0.043 0.000 0.952 119 R CB -0.160 30.121 30.300 -0.032 0.000 0.850 119 R HN 0.281 nan 8.270 nan 0.000 0.433 120 M N 0.369 119.918 119.600 -0.086 0.000 2.117 120 M HA -0.178 4.287 4.480 -0.024 0.000 0.262 120 M C 2.218 178.402 176.300 -0.193 0.000 1.065 120 M CA 1.552 56.775 55.300 -0.128 0.000 1.114 120 M CB -0.171 32.373 32.600 -0.093 0.000 1.361 120 M HN 0.190 nan 8.290 nan 0.000 0.408 121 L N -0.476 120.662 121.223 -0.142 0.000 2.056 121 L HA -0.225 4.101 4.340 -0.024 0.000 0.207 121 L C 2.639 179.447 176.870 -0.102 0.000 1.078 121 L CA 1.358 56.148 54.840 -0.083 0.000 0.749 121 L CB -0.654 41.356 42.059 -0.082 0.000 0.901 121 L HN 0.392 nan 8.230 nan 0.000 0.433 122 Q N 0.050 119.801 119.800 -0.081 0.000 2.124 122 Q HA -0.248 4.077 4.340 -0.024 0.000 0.202 122 Q C 2.029 177.950 176.000 -0.132 0.000 0.977 122 Q CA 1.493 57.260 55.803 -0.060 0.000 0.850 122 Q CB 0.090 28.808 28.738 -0.033 0.000 0.901 122 Q HN 0.542 nan 8.270 nan 0.000 0.429 123 Q N -0.117 119.568 119.800 -0.191 0.000 2.482 123 Q HA -0.010 4.316 4.340 -0.024 0.000 0.209 123 Q C -0.323 175.436 176.000 -0.401 0.000 0.961 123 Q CA 0.387 56.053 55.803 -0.229 0.000 0.945 123 Q CB 0.338 28.966 28.738 -0.184 0.000 1.012 123 Q HN 0.203 nan 8.270 nan 0.000 0.515 124 K N 0.141 120.131 120.400 -0.683 0.000 3.192 124 K HA -0.198 4.108 4.320 -0.024 0.000 0.278 124 K C -0.756 174.976 176.600 -1.448 0.000 1.164 124 K CA 0.451 55.841 56.287 -1.495 0.000 0.816 124 K CB -1.262 30.726 32.500 -0.854 0.000 1.256 124 K HN 0.229 nan 8.250 nan 0.000 0.497 125 R N 0.333 120.331 120.500 -0.836 0.000 2.870 125 R HA 0.095 4.420 4.340 -0.024 0.000 0.254 125 R C 0.610 176.733 176.300 -0.296 0.000 1.392 125 R CA -0.266 55.548 56.100 -0.476 0.000 1.322 125 R CB -0.171 29.976 30.300 -0.256 0.000 1.205 125 R HN 0.285 nan 8.270 nan 0.000 0.597 126 W N 0.741 122.035 121.300 -0.010 0.000 2.379 126 W HA -0.126 4.529 4.660 -0.010 0.000 0.307 126 W C 1.300 177.827 176.519 0.012 0.000 1.200 126 W CA 0.178 57.526 57.345 0.004 0.000 1.297 126 W CB 0.047 29.521 29.460 0.024 0.000 1.140 126 W HN 0.393 nan 8.180 nan 0.000 0.507 127 D N 0.573 121.097 120.400 0.208 0.000 2.097 127 D HA -0.162 4.463 4.640 -0.024 0.000 0.195 127 D C 1.797 178.141 176.300 0.075 0.000 0.989 127 D CA 1.579 55.655 54.000 0.126 0.000 0.827 127 D CB -0.553 40.298 40.800 0.085 0.000 0.966 127 D HN 0.325 nan 8.370 nan 0.000 0.456 128 E N 0.779 120.999 120.200 0.033 0.000 2.106 128 E HA -0.085 4.250 4.350 -0.024 0.000 0.192 128 E C 2.110 178.720 176.600 0.018 0.000 0.984 128 E CA 0.952 57.356 56.400 0.007 0.000 0.806 128 E CB -0.071 29.613 29.700 -0.026 0.000 0.750 128 E HN 0.186 nan 8.360 nan 0.000 0.458 129 A N 1.728 124.563 122.820 0.025 0.000 1.902 129 A HA -0.128 4.177 4.320 -0.024 0.000 0.217 129 A C 2.428 180.055 177.584 0.072 0.000 1.181 129 A CA 1.718 53.770 52.037 0.025 0.000 0.623 129 A CB -0.688 18.312 19.000 0.000 0.000 0.818 129 A HN 0.294 nan 8.150 nan 0.000 0.443 130 A N -0.561 122.328 122.820 0.116 0.000 1.877 130 A HA -0.011 4.295 4.320 -0.024 0.000 0.216 130 A C 2.232 179.854 177.584 0.064 0.000 1.186 130 A CA 1.781 53.899 52.037 0.135 0.000 0.620 130 A CB -1.051 18.041 19.000 0.153 0.000 0.822 130 A HN 0.405 nan 8.150 nan 0.000 0.443 131 V N 1.165 121.101 119.914 0.036 0.000 2.282 131 V HA -0.311 3.795 4.120 -0.024 0.000 0.249 131 V C 2.484 178.569 176.094 -0.015 0.000 1.057 131 V CA 2.299 64.594 62.300 -0.008 0.000 1.032 131 V CB -0.948 30.875 31.823 -0.001 0.000 0.645 131 V HN 0.739 nan 8.190 nan 0.000 0.447 132 N N -0.147 118.566 118.700 0.021 0.000 2.188 132 N HA -0.100 4.626 4.740 -0.024 0.000 0.184 132 N C 1.879 177.444 175.510 0.091 0.000 1.018 132 N CA 1.198 54.271 53.050 0.039 0.000 0.858 132 N CB -0.012 38.501 38.487 0.044 0.000 0.989 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.768 122.079 121.223 0.146 0.000 2.141 133 L HA -0.072 4.254 4.340 -0.024 0.000 0.209 133 L C 2.395 179.383 176.870 0.196 0.000 1.094 133 L CA 0.905 55.934 54.840 0.315 0.000 0.763 133 L CB -0.299 42.012 42.059 0.420 0.000 0.908 133 L HN 0.157 nan 8.230 nan 0.000 0.437 134 A N -0.357 122.389 122.820 -0.123 0.000 2.168 134 A HA -0.116 4.189 4.320 -0.024 0.000 0.215 134 A C 2.062 179.375 177.584 -0.452 0.000 1.152 134 A CA 0.969 52.564 52.037 -0.736 0.000 0.716 134 A CB -0.241 18.266 19.000 -0.822 0.000 0.794 134 A HN 0.342 nan 8.150 nan 0.000 0.465 135 K N 0.749 121.080 120.400 -0.115 0.000 2.393 135 K HA 0.058 4.364 4.320 -0.024 0.000 0.193 135 K C 0.629 177.268 176.600 0.065 0.000 1.026 135 K CA 0.462 56.735 56.287 -0.023 0.000 1.064 135 K CB 0.207 32.700 32.500 -0.011 0.000 0.833 135 K HN 0.568 nan 8.250 nan 0.000 0.521 136 S N 0.226 116.026 115.700 0.166 0.000 2.632 136 S HA 0.213 4.668 4.470 -0.024 0.000 0.267 136 S C 0.959 175.707 174.600 0.248 0.000 1.276 136 S CA -0.740 57.587 58.200 0.212 0.000 0.998 136 S CB 1.627 65.089 63.200 0.437 0.000 0.953 136 S HN 0.095 nan 8.310 nan 0.000 0.547 137 R N -0.497 120.114 120.500 0.186 0.000 2.096 137 R HA -0.090 4.236 4.340 -0.024 0.000 0.235 137 R C 1.967 178.449 176.300 0.303 0.000 1.127 137 R CA 1.640 57.855 56.100 0.192 0.000 0.968 137 R CB -0.420 29.955 30.300 0.125 0.000 0.861 137 R HN 0.883 nan 8.270 nan 0.000 0.440 138 W N 0.730 122.166 121.300 0.226 0.000 2.321 138 W HA -0.300 4.345 4.660 -0.024 0.000 0.306 138 W C 1.822 178.493 176.519 0.253 0.000 1.217 138 W CA 1.381 58.894 57.345 0.280 0.000 1.257 138 W CB -0.723 29.004 29.460 0.445 0.000 1.145 138 W HN 0.106 nan 8.180 nan 0.000 0.509 139 Y N 1.707 122.003 120.300 -0.008 0.000 2.256 139 Y HA -0.262 4.274 4.550 -0.024 0.000 0.288 139 Y C 1.791 177.579 175.900 -0.186 0.000 1.155 139 Y CA 2.691 60.625 58.100 -0.277 0.000 1.203 139 Y CB -0.745 37.669 38.460 -0.077 0.000 0.980 139 Y HN 0.115 nan 8.280 nan 0.000 0.530 140 N N -1.290 117.411 118.700 0.001 0.000 2.392 140 N HA -0.019 4.707 4.740 -0.024 0.000 0.177 140 N C 1.484 176.958 175.510 -0.059 0.000 1.066 140 N CA 0.453 53.469 53.050 -0.056 0.000 0.895 140 N CB -0.034 38.478 38.487 0.041 0.000 0.988 140 N HN 0.401 nan 8.380 nan 0.000 0.457 141 Q N 0.056 119.851 119.800 -0.007 0.000 2.083 141 Q HA 0.006 4.332 4.340 -0.024 0.000 0.198 141 Q C 0.109 176.095 176.000 -0.023 0.000 0.969 141 Q CA 1.282 57.103 55.803 0.030 0.000 0.838 141 Q CB 0.262 29.088 28.738 0.146 0.000 0.900 141 Q HN 0.368 nan 8.270 nan 0.000 0.436 142 T N -2.772 111.716 114.554 -0.110 0.000 3.418 142 T HA 0.261 4.596 4.350 -0.024 0.000 0.315 142 T C -2.484 172.030 174.700 -0.311 0.000 1.447 142 T CA -1.573 60.448 62.100 -0.131 0.000 1.641 142 T CB 1.168 70.039 68.868 0.006 0.000 0.904 142 T HN -0.075 nan 8.240 nan 0.000 0.640 143 P HA -0.068 nan 4.420 nan 0.000 0.218 143 P C 1.211 178.268 177.300 -0.405 0.000 1.149 143 P CA 0.919 63.708 63.100 -0.517 0.000 0.817 143 P CB 0.243 31.686 31.700 -0.427 0.000 0.785 144 N N 0.138 118.695 118.700 -0.239 0.000 2.106 144 N HA -0.136 4.590 4.740 -0.024 0.000 0.188 144 N C 2.066 177.487 175.510 -0.148 0.000 1.029 144 N CA 0.975 53.924 53.050 -0.170 0.000 0.848 144 N CB -0.585 37.838 38.487 -0.106 0.000 1.007 144 N HN 0.228 nan 8.380 nan 0.000 0.423 145 R N 1.169 121.606 120.500 -0.106 0.000 2.073 145 R HA 0.054 4.379 4.340 -0.024 0.000 0.229 145 R C 2.043 178.315 176.300 -0.045 0.000 1.120 145 R CA 1.181 57.277 56.100 -0.007 0.000 0.967 145 R CB -0.198 30.160 30.300 0.096 0.000 0.862 145 R HN 0.104 nan 8.270 nan 0.000 0.436 146 A N 1.622 124.251 122.820 -0.317 0.000 1.908 146 A HA -0.186 4.119 4.320 -0.024 0.000 0.218 146 A C 2.033 179.488 177.584 -0.215 0.000 1.181 146 A CA 1.748 53.399 52.037 -0.643 0.000 0.627 146 A CB -0.350 17.847 19.000 -1.338 0.000 0.818 146 A HN 0.391 nan 8.150 nan 0.000 0.445 147 K N -0.664 119.625 120.400 -0.184 0.000 2.057 147 K HA -0.118 4.187 4.320 -0.024 0.000 0.207 147 K C 2.328 178.933 176.600 0.009 0.000 1.049 147 K CA 1.538 57.819 56.287 -0.011 0.000 0.931 147 K CB -0.185 32.276 32.500 -0.065 0.000 0.714 147 K HN 0.408 nan 8.250 nan 0.000 0.440 148 R N 0.352 120.818 120.500 -0.057 0.000 2.075 148 R HA -0.081 4.245 4.340 -0.024 0.000 0.232 148 R C 2.309 178.669 176.300 0.100 0.000 1.126 148 R CA 1.192 57.225 56.100 -0.111 0.000 0.963 148 R CB -0.421 29.626 30.300 -0.420 0.000 0.858 148 R HN 0.009 nan 8.270 nan 0.000 0.435 149 V N 1.497 121.538 119.914 0.211 0.000 2.343 149 V HA -0.237 3.868 4.120 -0.024 0.000 0.247 149 V C 2.266 178.488 176.094 0.214 0.000 1.051 149 V CA 1.709 64.156 62.300 0.244 0.000 1.036 149 V CB -0.375 31.706 31.823 0.430 0.000 0.654 149 V HN 0.276 nan 8.190 nan 0.000 0.451 150 I N -0.067 120.708 120.570 0.342 0.000 2.226 150 I HA -0.238 3.917 4.170 -0.024 0.000 0.245 150 I C 2.541 178.802 176.117 0.241 0.000 1.100 150 I CA 1.808 63.342 61.300 0.390 0.000 1.374 150 I CB -0.706 37.503 38.000 0.349 0.000 1.057 150 I HN 0.309 nan 8.210 nan 0.000 0.413 151 T N 0.191 114.830 114.554 0.141 0.000 2.759 151 T HA -0.181 4.155 4.350 -0.024 0.000 0.269 151 T C 1.879 176.596 174.700 0.028 0.000 1.042 151 T CA 2.068 64.214 62.100 0.076 0.000 1.140 151 T CB -0.365 68.525 68.868 0.036 0.000 0.864 151 T HN 0.406 nan 8.240 nan 0.000 0.455 152 T N 1.577 116.133 114.554 0.003 0.000 2.737 152 T HA -0.020 4.316 4.350 -0.024 0.000 0.265 152 T C 1.575 176.147 174.700 -0.214 0.000 1.038 152 T CA 0.955 62.959 62.100 -0.160 0.000 1.144 152 T CB -0.462 68.282 68.868 -0.206 0.000 0.866 152 T HN 0.251 nan 8.240 nan 0.000 0.434 153 F N 1.358 121.256 119.950 -0.087 0.000 2.146 153 F HA 0.090 4.602 4.527 -0.024 0.000 0.298 153 F C 2.573 178.274 175.800 -0.165 0.000 1.096 153 F CA 0.562 58.488 58.000 -0.124 0.000 1.275 153 F CB -0.481 38.548 39.000 0.049 0.000 1.008 153 F HN -0.014 nan 8.300 nan 0.000 0.480 154 R N -0.093 120.505 120.500 0.164 0.000 2.081 154 R HA -0.151 4.174 4.340 -0.024 0.000 0.235 154 R C 2.085 178.355 176.300 -0.051 0.000 1.131 154 R CA 2.123 58.297 56.100 0.123 0.000 0.960 154 R CB -0.368 30.009 30.300 0.128 0.000 0.856 154 R HN 0.418 nan 8.270 nan 0.000 0.436 155 T N -4.577 109.902 114.554 -0.125 0.000 3.015 155 T HA 0.190 4.526 4.350 -0.024 0.000 0.250 155 T C 1.295 175.823 174.700 -0.287 0.000 1.057 155 T CA 0.495 62.500 62.100 -0.159 0.000 1.066 155 T CB 0.623 69.436 68.868 -0.092 0.000 0.959 155 T HN 0.382 nan 8.240 nan 0.000 0.488 156 G N 2.051 110.612 108.800 -0.399 0.000 2.203 156 G HA2 -0.243 3.703 3.960 -0.024 0.000 0.263 156 G HA3 -0.243 3.703 3.960 -0.024 0.000 0.263 156 G C 0.258 174.907 174.900 -0.419 0.000 1.012 156 G CA 0.928 45.746 45.100 -0.468 0.000 0.749 156 G HN 1.229 nan 8.290 nan 0.000 0.512 157 T N -4.661 109.681 114.554 -0.353 0.000 2.927 157 T HA 0.576 4.911 4.350 -0.024 0.000 0.286 157 T C 0.532 175.033 174.700 -0.332 0.000 1.040 157 T CA -0.533 61.387 62.100 -0.300 0.000 1.010 157 T CB 1.334 70.138 68.868 -0.105 0.000 1.177 157 T HN 0.272 nan 8.240 nan 0.000 0.546 158 W N 0.232 121.533 121.300 0.001 0.000 3.400 158 W HA 0.229 4.880 4.660 -0.016 0.000 0.347 158 W C 0.926 177.499 176.519 0.091 0.000 1.218 158 W CA -0.629 56.752 57.345 0.060 0.000 1.837 158 W CB -0.016 29.462 29.460 0.030 0.000 1.067 158 W HN 0.754 nan 8.180 nan 0.000 0.701 159 D N 0.975 121.496 120.400 0.203 0.000 2.149 159 D HA -0.244 4.381 4.640 -0.024 0.000 0.194 159 D C 2.224 178.586 176.300 0.103 0.000 1.001 159 D CA 1.893 55.968 54.000 0.125 0.000 0.849 159 D CB -0.460 40.373 40.800 0.055 0.000 0.939 159 D HN 0.185 nan 8.370 nan 0.000 0.449 160 A N -0.999 121.880 122.820 0.099 0.000 2.168 160 A HA -0.097 4.208 4.320 -0.024 0.000 0.215 160 A C 1.114 178.537 177.584 -0.268 0.000 1.152 160 A CA 0.711 52.690 52.037 -0.096 0.000 0.716 160 A CB -0.402 18.490 19.000 -0.181 0.000 0.794 160 A HN 0.307 nan 8.150 nan 0.000 0.465 161 Y N -1.173 119.200 120.300 0.121 0.000 2.481 161 Y HA 0.276 4.811 4.550 -0.026 0.000 0.247 161 Y C 0.647 176.568 175.900 0.034 0.000 1.151 161 Y CA -0.657 57.490 58.100 0.079 0.000 1.238 161 Y CB 0.318 38.838 38.460 0.101 0.000 1.179 161 Y HN 0.060 nan 8.280 nan 0.000 0.524 162 K N 1.804 122.296 120.400 0.152 0.000 2.436 162 K HA -0.020 4.286 4.320 -0.024 0.000 0.282 162 K C 0.265 176.892 176.600 0.044 0.000 1.044 162 K CA 0.844 57.183 56.287 0.088 0.000 1.028 162 K CB -0.474 32.074 32.500 0.079 0.000 0.919 162 K HN 0.468 nan 8.250 nan 0.000 0.474 163 N N 1.111 119.829 118.700 0.029 0.000 2.936 163 N HA -0.224 4.501 4.740 -0.024 0.000 0.236 163 N C -0.479 175.037 175.510 0.010 0.000 0.930 163 N CA 0.692 53.749 53.050 0.013 0.000 0.966 163 N CB -0.713 37.779 38.487 0.008 0.000 1.090 163 N HN 0.254 nan 8.380 nan 0.000 0.592 164 L N 0.000 121.237 121.223 0.024 0.000 2.949 164 L HA 0.000 4.325 4.340 -0.024 0.000 0.249 164 L CA 0.000 54.854 54.840 0.023 0.000 0.813 164 L CB 0.000 42.084 42.059 0.041 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502