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 1ov5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.946 176.300 -0.589 0.000 1.140 1 M CA 0.000 54.860 55.300 -0.733 0.000 0.988 1 M CB 0.000 31.698 32.600 -1.504 0.000 1.302 2 N N 2.348 120.736 118.700 -0.520 0.000 3.039 2 N HA 0.507 5.246 4.740 -0.001 0.000 0.257 2 N C -0.027 175.332 175.510 -0.252 0.000 1.497 2 N CA -0.787 52.126 53.050 -0.229 0.000 0.861 2 N CB 0.316 38.785 38.487 -0.031 0.000 1.479 2 N HN 0.543 nan 8.380 nan 0.000 0.547 3 I N -0.318 120.166 120.570 -0.144 0.000 2.194 3 I HA -0.098 4.072 4.170 -0.001 0.000 0.246 3 I C 1.165 177.079 176.117 -0.337 0.000 1.093 3 I CA 1.591 62.734 61.300 -0.262 0.000 1.355 3 I CB -0.448 37.343 38.000 -0.347 0.000 1.046 3 I HN 0.618 nan 8.210 nan 0.000 0.413 4 F N 0.748 120.614 119.950 -0.140 0.000 2.146 4 F HA -0.137 4.390 4.527 -0.001 0.000 0.298 4 F C 2.476 178.327 175.800 0.085 0.000 1.096 4 F CA 1.648 59.613 58.000 -0.058 0.000 1.275 4 F CB -0.589 38.360 39.000 -0.085 0.000 1.008 4 F HN 0.112 nan 8.300 nan 0.000 0.480 5 E N 0.114 120.385 120.200 0.118 0.000 2.072 5 E HA -0.240 4.109 4.350 -0.001 0.000 0.191 5 E C 2.179 178.732 176.600 -0.077 0.000 0.985 5 E CA 1.382 57.785 56.400 0.004 0.000 0.801 5 E CB -0.334 29.285 29.700 -0.135 0.000 0.750 5 E HN 0.472 nan 8.360 nan 0.000 0.452 6 M N 0.937 120.403 119.600 -0.223 0.000 2.086 6 M HA -0.186 4.293 4.480 -0.001 0.000 0.261 6 M C 2.039 178.281 176.300 -0.097 0.000 1.067 6 M CA 1.609 56.715 55.300 -0.323 0.000 1.116 6 M CB -0.045 32.243 32.600 -0.520 0.000 1.348 6 M HN 0.093 nan 8.290 nan 0.000 0.407 7 L N -0.021 121.169 121.223 -0.055 0.000 2.093 7 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 7 L C 2.752 179.630 176.870 0.012 0.000 1.085 7 L CA 1.276 56.099 54.840 -0.028 0.000 0.755 7 L CB -0.576 41.413 42.059 -0.116 0.000 0.904 7 L HN 0.403 nan 8.230 nan 0.000 0.435 8 R N 0.626 121.177 120.500 0.086 0.000 2.152 8 R HA -0.154 4.185 4.340 -0.001 0.000 0.232 8 R C 2.060 178.347 176.300 -0.022 0.000 1.117 8 R CA 1.347 57.419 56.100 -0.047 0.000 0.981 8 R CB -0.226 30.073 30.300 -0.002 0.000 0.870 8 R HN 0.313 nan 8.270 nan 0.000 0.451 9 I N 0.284 120.876 120.570 0.037 0.000 2.193 9 I HA -0.209 3.960 4.170 -0.001 0.000 0.240 9 I C 1.365 177.532 176.117 0.085 0.000 1.084 9 I CA 1.275 62.620 61.300 0.075 0.000 1.365 9 I CB -0.256 37.842 38.000 0.163 0.000 1.064 9 I HN 0.183 nan 8.210 nan 0.000 0.410 10 D N 0.425 120.903 120.400 0.130 0.000 2.269 10 D HA -0.117 4.523 4.640 -0.001 0.000 0.208 10 D C 1.993 178.346 176.300 0.088 0.000 0.963 10 D CA 0.958 55.034 54.000 0.127 0.000 0.864 10 D CB 0.014 40.928 40.800 0.190 0.000 0.936 10 D HN 0.354 nan 8.370 nan 0.000 0.505 11 E N -0.042 120.189 120.200 0.051 0.000 2.340 11 E HA 0.215 4.564 4.350 -0.001 0.000 0.198 11 E C 1.360 177.979 176.600 0.032 0.000 0.961 11 E CA 0.454 56.899 56.400 0.075 0.000 0.905 11 E CB 0.814 30.558 29.700 0.073 0.000 0.884 11 E HN 0.175 nan 8.360 nan 0.000 0.491 12 G N 1.585 110.367 108.800 -0.029 0.000 2.741 12 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.222 12 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.222 12 G C -0.972 173.875 174.900 -0.089 0.000 1.364 12 G CA -0.127 44.933 45.100 -0.066 0.000 0.866 12 G HN 0.176 nan 8.290 nan 0.000 0.555 13 L N 0.049 121.214 121.223 -0.096 0.000 2.438 13 L HA 0.885 5.225 4.340 -0.001 0.000 0.270 13 L C -0.174 176.649 176.870 -0.078 0.000 0.972 13 L CA -0.706 54.090 54.840 -0.074 0.000 0.831 13 L CB 1.713 43.727 42.059 -0.074 0.000 1.273 13 L HN 0.813 nan 8.230 nan 0.000 0.405 14 R N 5.854 126.342 120.500 -0.021 0.000 2.538 14 R HA 0.435 4.774 4.340 -0.001 0.000 0.292 14 R C -0.199 176.167 176.300 0.110 0.000 1.008 14 R CA -0.663 55.430 56.100 -0.012 0.000 0.896 14 R CB 1.815 32.004 30.300 -0.186 0.000 1.187 14 R HN 0.738 nan 8.270 nan 0.000 0.440 15 L N 0.737 122.001 121.223 0.068 0.000 2.591 15 L HA 0.175 4.515 4.340 -0.001 0.000 0.228 15 L C 0.601 177.523 176.870 0.087 0.000 1.133 15 L CA 0.525 55.407 54.840 0.071 0.000 0.880 15 L CB -0.086 41.995 42.059 0.037 0.000 1.033 15 L HN 0.214 nan 8.230 nan 0.000 0.450 16 K N 1.175 121.648 120.400 0.122 0.000 2.378 16 K HA 0.416 4.735 4.320 -0.001 0.000 0.252 16 K C -0.455 176.270 176.600 0.208 0.000 0.931 16 K CA -0.950 55.410 56.287 0.121 0.000 0.794 16 K CB 1.651 34.204 32.500 0.088 0.000 1.181 16 K HN -0.141 nan 8.250 nan 0.000 0.425 17 I N 5.224 125.876 120.570 0.136 0.000 2.919 17 I HA -0.143 4.026 4.170 -0.001 0.000 0.303 17 I C 0.096 176.368 176.117 0.258 0.000 1.221 17 I CA 0.774 62.148 61.300 0.123 0.000 1.444 17 I CB -0.150 37.838 38.000 -0.020 0.000 1.331 17 I HN 0.566 nan 8.210 nan 0.000 0.572 18 Y N 4.640 125.041 120.300 0.167 0.000 2.625 18 Y HA 0.593 5.142 4.550 -0.001 0.000 0.338 18 Y C -1.224 174.812 175.900 0.226 0.000 1.123 18 Y CA -1.549 56.655 58.100 0.174 0.000 1.046 18 Y CB 0.947 39.470 38.460 0.104 0.000 1.299 18 Y HN 0.270 nan 8.280 nan 0.000 0.464 19 K N 2.452 123.042 120.400 0.318 0.000 2.143 19 K HA 0.221 4.541 4.320 -0.001 0.000 0.272 19 K C -0.973 175.757 176.600 0.218 0.000 1.001 19 K CA -0.737 55.618 56.287 0.114 0.000 0.915 19 K CB 1.112 33.601 32.500 -0.018 0.000 1.047 19 K HN 0.870 nan 8.250 nan 0.000 0.458 20 D N 0.126 120.579 120.400 0.089 0.000 2.423 20 D HA -0.023 4.616 4.640 -0.001 0.000 0.255 20 D C 1.029 177.360 176.300 0.051 0.000 1.174 20 D CA -0.485 53.607 54.000 0.153 0.000 1.008 20 D CB 0.302 41.182 40.800 0.134 0.000 1.101 20 D HN 0.559 nan 8.370 nan 0.000 0.516 21 T N -2.726 111.867 114.554 0.066 0.000 2.918 21 T HA -0.176 4.173 4.350 -0.001 0.000 0.271 21 T C 1.033 175.691 174.700 -0.069 0.000 1.104 21 T CA 1.045 63.151 62.100 0.009 0.000 1.114 21 T CB -0.277 68.611 68.868 0.033 0.000 0.855 21 T HN 0.482 nan 8.240 nan 0.000 0.518 22 E N 0.913 121.028 120.200 -0.141 0.000 2.447 22 E HA 0.235 4.584 4.350 -0.001 0.000 0.195 22 E C 1.507 177.742 176.600 -0.608 0.000 1.028 22 E CA 0.489 56.676 56.400 -0.355 0.000 0.876 22 E CB 0.161 29.619 29.700 -0.403 0.000 0.885 22 E HN 0.730 nan 8.360 nan 0.000 0.500 23 G N 1.295 109.838 108.800 -0.429 0.000 2.140 23 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.211 23 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.211 23 G C -0.331 174.313 174.900 -0.427 0.000 1.013 23 G CA -0.197 44.674 45.100 -0.382 0.000 0.705 23 G HN 0.245 nan 8.290 nan 0.000 0.508 24 Y N -0.928 119.253 120.300 -0.199 0.000 2.409 24 Y HA 0.564 5.113 4.550 -0.001 0.000 0.339 24 Y C 0.790 176.540 175.900 -0.250 0.000 1.033 24 Y CA -1.559 56.384 58.100 -0.262 0.000 1.094 24 Y CB 1.251 39.627 38.460 -0.141 0.000 1.210 24 Y HN 0.163 nan 8.280 nan 0.000 0.456 25 Y N 2.238 122.593 120.300 0.091 0.000 2.677 25 Y HA 0.116 4.666 4.550 -0.001 0.000 0.335 25 Y C 0.419 176.226 175.900 -0.156 0.000 1.162 25 Y CA 0.237 58.307 58.100 -0.049 0.000 1.483 25 Y CB 0.313 38.760 38.460 -0.022 0.000 1.209 25 Y HN 0.544 nan 8.280 nan 0.000 0.528 26 T N 4.673 119.126 114.554 -0.168 0.000 2.838 26 T HA 0.708 5.057 4.350 -0.001 0.000 0.292 26 T C -1.125 173.257 174.700 -0.531 0.000 1.113 26 T CA -0.774 61.082 62.100 -0.406 0.000 1.008 26 T CB 2.265 70.716 68.868 -0.695 0.000 1.259 26 T HN 0.528 nan 8.240 nan 0.000 0.520 27 I N -0.913 119.506 120.570 -0.251 0.000 3.021 27 I HA 0.505 4.674 4.170 -0.001 0.000 0.305 27 I C 0.631 176.918 176.117 0.283 0.000 1.434 27 I CA 0.250 61.607 61.300 0.094 0.000 0.969 27 I CB 1.544 39.619 38.000 0.125 0.000 1.328 27 I HN 0.904 nan 8.210 nan 0.000 0.486 28 G N 4.344 113.334 108.800 0.317 0.000 2.596 28 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.304 28 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.304 28 G C 0.005 175.021 174.900 0.194 0.000 1.189 28 G CA 0.531 45.755 45.100 0.206 0.000 0.986 28 G HN 0.719 nan 8.290 nan 0.000 0.548 29 I N 2.602 123.238 120.570 0.109 0.000 2.448 29 I HA 0.484 4.653 4.170 -0.001 0.000 0.284 29 I C 1.377 177.623 176.117 0.215 0.000 1.135 29 I CA 0.676 61.953 61.300 -0.038 0.000 1.207 29 I CB 0.177 37.813 38.000 -0.607 0.000 1.548 29 I HN 1.744 nan 8.210 nan 0.000 0.543 30 G N 2.432 111.437 108.800 0.340 0.000 2.160 30 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.251 30 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.251 30 G C 0.151 175.239 174.900 0.313 0.000 1.008 30 G CA -0.062 45.288 45.100 0.418 0.000 0.724 30 G HN 0.718 nan 8.290 nan 0.000 0.514 31 H N -0.123 119.044 119.070 0.162 0.000 3.004 31 H HA 0.522 5.077 4.556 -0.002 0.000 0.267 31 H C 0.734 176.049 175.328 -0.022 0.000 1.165 31 H CA -0.793 55.292 56.048 0.063 0.000 1.450 31 H CB 0.323 30.142 29.762 0.095 0.000 1.488 31 H HN 0.338 nan 8.280 nan 0.000 0.478 32 L N 5.622 126.554 121.223 -0.485 0.000 2.513 32 L HA 0.006 4.345 4.340 -0.001 0.000 0.272 32 L C -0.145 176.474 176.870 -0.419 0.000 1.187 32 L CA 0.652 55.264 54.840 -0.380 0.000 0.895 32 L CB 0.142 42.028 42.059 -0.288 0.000 1.147 32 L HN 0.865 nan 8.230 nan 0.000 0.483 33 L N 2.848 123.959 121.223 -0.186 0.000 2.347 33 L HA 0.272 4.612 4.340 -0.001 0.000 0.196 33 L C 0.700 177.525 176.870 -0.075 0.000 1.072 33 L CA 0.639 55.425 54.840 -0.092 0.000 0.817 33 L CB 0.176 42.241 42.059 0.011 0.000 1.029 33 L HN 0.768 nan 8.230 nan 0.000 0.478 34 T N -1.814 112.710 114.554 -0.050 0.000 2.886 34 T HA 0.208 4.558 4.350 -0.001 0.000 0.330 34 T C -0.269 174.345 174.700 -0.144 0.000 1.488 34 T CA -0.630 61.428 62.100 -0.070 0.000 1.054 34 T CB 1.619 70.497 68.868 0.017 0.000 1.348 34 T HN -0.002 nan 8.240 nan 0.000 0.489 35 K N 1.057 121.302 120.400 -0.258 0.000 2.361 35 K HA 0.165 4.484 4.320 -0.001 0.000 0.196 35 K C 1.120 177.665 176.600 -0.091 0.000 1.039 35 K CA -0.011 56.009 56.287 -0.444 0.000 1.001 35 K CB 0.151 32.293 32.500 -0.596 0.000 0.795 35 K HN 0.461 nan 8.250 nan 0.000 0.495 36 S N 2.062 117.753 115.700 -0.015 0.000 2.573 36 S HA 0.044 4.514 4.470 -0.001 0.000 0.277 36 S C -1.769 172.909 174.600 0.130 0.000 1.346 36 S CA -1.166 57.070 58.200 0.059 0.000 1.034 36 S CB 0.640 63.876 63.200 0.060 0.000 0.879 36 S HN 0.010 nan 8.310 nan 0.000 0.528 37 P HA 0.154 nan 4.420 nan 0.000 0.261 37 P C -0.154 177.308 177.300 0.270 0.000 1.268 37 P CA -0.032 63.145 63.100 0.129 0.000 0.833 37 P CB 0.089 31.828 31.700 0.064 0.000 1.231 38 S N 0.921 116.760 115.700 0.233 0.000 2.439 38 S HA 0.187 4.656 4.470 -0.001 0.000 0.282 38 S C 1.037 175.720 174.600 0.138 0.000 1.170 38 S CA -0.639 57.663 58.200 0.170 0.000 1.054 38 S CB -0.048 63.201 63.200 0.082 0.000 0.956 38 S HN -0.103 nan 8.310 nan 0.000 0.490 39 L N 5.905 127.147 121.223 0.031 0.000 2.447 39 L HA 0.009 4.348 4.340 -0.001 0.000 0.225 39 L C 1.694 178.436 176.870 -0.213 0.000 1.148 39 L CA 1.664 56.296 54.840 -0.347 0.000 0.808 39 L CB -0.482 41.406 42.059 -0.286 0.000 0.928 39 L HN 0.695 nan 8.230 nan 0.000 0.448 40 N N -0.680 117.971 118.700 -0.081 0.000 2.368 40 N HA 0.013 4.752 4.740 -0.001 0.000 0.176 40 N C 1.783 177.264 175.510 -0.049 0.000 1.021 40 N CA 0.984 53.996 53.050 -0.062 0.000 0.888 40 N CB 0.075 38.544 38.487 -0.031 0.000 0.995 40 N HN 0.472 nan 8.380 nan 0.000 0.437 41 A N 1.592 124.399 122.820 -0.021 0.000 1.902 41 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 41 A C 2.407 179.979 177.584 -0.020 0.000 1.181 41 A CA 1.745 53.781 52.037 -0.002 0.000 0.623 41 A CB -0.650 18.370 19.000 0.034 0.000 0.818 41 A HN 0.296 nan 8.150 nan 0.000 0.443 42 A N -0.162 122.622 122.820 -0.059 0.000 1.865 42 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 42 A C 2.119 179.646 177.584 -0.095 0.000 1.191 42 A CA 2.150 54.125 52.037 -0.103 0.000 0.623 42 A CB -0.534 18.241 19.000 -0.374 0.000 0.826 42 A HN 0.508 nan 8.150 nan 0.000 0.444 43 K N -0.332 119.996 120.400 -0.121 0.000 2.063 43 K HA -0.145 4.174 4.320 -0.001 0.000 0.208 43 K C 2.527 179.104 176.600 -0.039 0.000 1.048 43 K CA 1.570 57.810 56.287 -0.078 0.000 0.928 43 K CB -0.241 32.213 32.500 -0.078 0.000 0.713 43 K HN 0.530 nan 8.250 nan 0.000 0.442 44 S N 0.789 116.470 115.700 -0.032 0.000 2.359 44 S HA -0.199 4.271 4.470 -0.001 0.000 0.224 44 S C 1.848 176.444 174.600 -0.007 0.000 1.035 44 S CA 1.286 59.476 58.200 -0.016 0.000 1.018 44 S CB -0.218 62.974 63.200 -0.013 0.000 0.876 44 S HN 0.203 nan 8.310 nan 0.000 0.448 45 E N 0.750 120.946 120.200 -0.005 0.000 2.085 45 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 45 E C 2.094 178.710 176.600 0.027 0.000 0.994 45 E CA 1.226 57.633 56.400 0.010 0.000 0.801 45 E CB -0.666 29.040 29.700 0.009 0.000 0.743 45 E HN 0.536 nan 8.360 nan 0.000 0.453 46 L N 1.771 123.005 121.223 0.019 0.000 2.017 46 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 46 L C 1.533 178.413 176.870 0.016 0.000 1.073 46 L CA 1.981 56.838 54.840 0.028 0.000 0.745 46 L CB -0.491 41.575 42.059 0.013 0.000 0.894 46 L HN -0.073 nan 8.230 nan 0.000 0.432 47 D N -0.331 120.072 120.400 0.005 0.000 2.104 47 D HA -0.246 4.393 4.640 -0.001 0.000 0.194 47 D C 2.123 178.425 176.300 0.004 0.000 0.994 47 D CA 1.737 55.737 54.000 0.001 0.000 0.830 47 D CB -0.195 40.602 40.800 -0.004 0.000 0.959 47 D HN 0.422 nan 8.370 nan 0.000 0.452 48 K N 0.652 121.056 120.400 0.007 0.000 2.032 48 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 48 K C 1.994 178.601 176.600 0.012 0.000 1.048 48 K CA 1.551 57.844 56.287 0.009 0.000 0.927 48 K CB -0.142 32.364 32.500 0.010 0.000 0.712 48 K HN 0.061 nan 8.250 nan 0.000 0.441 49 A N 1.150 123.983 122.820 0.021 0.000 1.898 49 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 49 A C 2.064 179.641 177.584 -0.011 0.000 1.181 49 A CA 1.337 53.382 52.037 0.014 0.000 0.620 49 A CB -0.405 18.615 19.000 0.034 0.000 0.819 49 A HN 0.339 nan 8.150 nan 0.000 0.442 50 I N -1.419 119.146 120.570 -0.009 0.000 2.500 50 I HA 0.055 4.224 4.170 -0.001 0.000 0.252 50 I C 1.873 177.986 176.117 -0.007 0.000 1.142 50 I CA 1.545 62.838 61.300 -0.012 0.000 1.451 50 I CB -1.483 36.514 38.000 -0.005 0.000 1.093 50 I HN 0.570 nan 8.210 nan 0.000 0.430 51 G N 2.210 111.008 108.800 -0.003 0.000 2.131 51 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.201 51 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.201 51 G C 0.362 175.261 174.900 -0.002 0.000 1.000 51 G CA 0.236 45.334 45.100 -0.002 0.000 0.680 51 G HN 0.603 nan 8.290 nan 0.000 0.514 52 R N -1.898 118.601 120.500 -0.001 0.000 2.774 52 R HA 0.406 4.745 4.340 -0.001 0.000 0.279 52 R C -1.623 174.676 176.300 -0.002 0.000 1.022 52 R CA -0.941 55.158 56.100 -0.002 0.000 0.855 52 R CB -0.124 30.175 30.300 -0.001 0.000 1.279 52 R HN -0.013 nan 8.270 nan 0.000 0.485 53 N N 0.359 119.057 118.700 -0.003 0.000 2.399 53 N HA 0.187 4.927 4.740 -0.001 0.000 0.259 53 N C -0.092 175.416 175.510 -0.003 0.000 1.160 53 N CA -0.219 52.829 53.050 -0.004 0.000 0.946 53 N CB 0.805 39.289 38.487 -0.004 0.000 1.156 53 N HN 0.504 nan 8.380 nan 0.000 0.489 54 C N 1.039 120.336 119.300 -0.004 0.000 2.551 54 C HA 0.208 4.667 4.460 -0.001 0.000 0.277 54 C C 1.045 176.033 174.990 -0.003 0.000 1.349 54 C CA -0.272 58.745 59.018 -0.001 0.000 1.750 54 C CB -1.225 26.517 27.740 0.002 0.000 2.058 54 C HN 0.901 nan 8.230 nan 0.000 0.518 55 N N -0.027 118.668 118.700 -0.009 0.000 2.740 55 N HA -0.135 4.605 4.740 -0.001 0.000 0.248 55 N C 0.748 176.250 175.510 -0.013 0.000 1.062 55 N CA 1.354 54.397 53.050 -0.013 0.000 0.704 55 N CB -1.310 37.172 38.487 -0.008 0.000 0.968 55 N HN 0.872 nan 8.380 nan 0.000 0.547 56 G N -2.744 106.045 108.800 -0.018 0.000 2.168 56 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.263 56 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.263 56 G C 0.018 174.924 174.900 0.011 0.000 0.977 56 G CA 0.602 45.692 45.100 -0.016 0.000 0.659 56 G HN 0.874 nan 8.290 nan 0.000 0.533 57 V N 1.315 121.237 119.914 0.013 0.000 2.925 57 V HA 0.834 4.954 4.120 -0.001 0.000 0.311 57 V C 0.333 176.441 176.094 0.024 0.000 1.104 57 V CA -0.335 61.980 62.300 0.025 0.000 0.954 57 V CB 2.183 34.018 31.823 0.019 0.000 1.022 57 V HN 0.802 nan 8.190 nan 0.000 0.427 58 I N 0.066 120.655 120.570 0.031 0.000 3.264 58 I HA 0.863 5.032 4.170 -0.001 0.000 0.315 58 I C -0.034 176.096 176.117 0.023 0.000 1.154 58 I CA -0.675 60.640 61.300 0.025 0.000 0.962 58 I CB 2.451 40.469 38.000 0.029 0.000 1.265 58 I HN 0.673 nan 8.210 nan 0.000 0.463 59 T N -1.415 113.149 114.554 0.017 0.000 2.897 59 T HA 0.343 4.692 4.350 -0.001 0.000 0.278 59 T C 0.756 175.465 174.700 0.016 0.000 0.981 59 T CA -0.479 61.629 62.100 0.013 0.000 0.973 59 T CB 1.851 70.724 68.868 0.008 0.000 1.092 59 T HN 0.871 nan 8.240 nan 0.000 0.543 60 K N 0.192 120.599 120.400 0.011 0.000 2.009 60 K HA -0.171 4.149 4.320 -0.001 0.000 0.210 60 K C 1.727 178.337 176.600 0.016 0.000 1.049 60 K CA 2.050 58.343 56.287 0.011 0.000 0.929 60 K CB -0.372 32.130 32.500 0.004 0.000 0.714 60 K HN 0.652 nan 8.250 nan 0.000 0.440 61 D N 0.578 120.984 120.400 0.011 0.000 2.104 61 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 61 D C 1.785 178.095 176.300 0.017 0.000 0.994 61 D CA 1.273 55.280 54.000 0.011 0.000 0.830 61 D CB -0.044 40.758 40.800 0.003 0.000 0.959 61 D HN 0.411 nan 8.370 nan 0.000 0.452 62 E N 1.085 121.293 120.200 0.014 0.000 2.085 62 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 62 E C 2.219 178.832 176.600 0.021 0.000 0.994 62 E CA 0.889 57.295 56.400 0.011 0.000 0.801 62 E CB -0.087 29.618 29.700 0.008 0.000 0.743 62 E HN 0.187 nan 8.360 nan 0.000 0.453 63 A N 1.753 124.593 122.820 0.033 0.000 1.865 63 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 63 A C 1.977 179.621 177.584 0.099 0.000 1.191 63 A CA 1.667 53.735 52.037 0.052 0.000 0.623 63 A CB -0.494 18.529 19.000 0.038 0.000 0.826 63 A HN 0.180 nan 8.150 nan 0.000 0.444 64 E N -0.667 119.592 120.200 0.100 0.000 2.150 64 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 64 E C 2.055 178.750 176.600 0.159 0.000 0.985 64 E CA 1.302 57.804 56.400 0.169 0.000 0.814 64 E CB -0.098 29.658 29.700 0.094 0.000 0.752 64 E HN 0.662 nan 8.360 nan 0.000 0.466 65 K N 1.130 121.580 120.400 0.082 0.000 2.002 65 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 65 K C 2.059 178.702 176.600 0.072 0.000 1.048 65 K CA 1.106 57.425 56.287 0.053 0.000 0.930 65 K CB -0.101 32.408 32.500 0.016 0.000 0.714 65 K HN 0.033 nan 8.250 nan 0.000 0.438 66 L N 0.082 121.331 121.223 0.043 0.000 2.042 66 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 66 L C 2.459 179.440 176.870 0.184 0.000 1.076 66 L CA 1.071 55.896 54.840 -0.024 0.000 0.749 66 L CB -0.620 41.291 42.059 -0.247 0.000 0.893 66 L HN 0.221 nan 8.230 nan 0.000 0.432 67 F N 1.531 121.555 119.950 0.122 0.000 2.069 67 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 67 F C 2.526 178.518 175.800 0.320 0.000 1.113 67 F CA 1.513 59.674 58.000 0.267 0.000 1.214 67 F CB -0.689 38.453 39.000 0.236 0.000 0.978 67 F HN 0.128 nan 8.300 nan 0.000 0.474 68 N N 0.445 119.300 118.700 0.257 0.000 2.104 68 N HA -0.217 4.522 4.740 -0.001 0.000 0.190 68 N C 1.836 177.432 175.510 0.144 0.000 1.024 68 N CA 1.712 54.853 53.050 0.151 0.000 0.853 68 N CB -0.482 38.031 38.487 0.042 0.000 1.008 68 N HN 0.540 nan 8.380 nan 0.000 0.424 69 Q N 0.211 120.086 119.800 0.126 0.000 2.167 69 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 69 Q C 1.100 177.170 176.000 0.116 0.000 0.970 69 Q CA 0.900 56.759 55.803 0.092 0.000 0.855 69 Q CB 0.069 28.842 28.738 0.058 0.000 0.911 69 Q HN 0.330 nan 8.270 nan 0.000 0.438 70 D N -0.010 120.506 120.400 0.193 0.000 2.117 70 D HA -0.111 4.528 4.640 -0.001 0.000 0.198 70 D C 1.959 178.390 176.300 0.217 0.000 0.982 70 D CA 0.891 55.020 54.000 0.215 0.000 0.828 70 D CB -0.081 40.908 40.800 0.316 0.000 0.967 70 D HN 0.047 nan 8.370 nan 0.000 0.464 71 V N 1.022 121.053 119.914 0.194 0.000 2.427 71 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 71 V C 2.031 178.136 176.094 0.017 0.000 1.051 71 V CA 1.632 63.949 62.300 0.029 0.000 1.048 71 V CB -0.443 31.133 31.823 -0.412 0.000 0.666 71 V HN 0.060 nan 8.190 nan 0.000 0.456 72 D N 0.301 120.730 120.400 0.049 0.000 2.087 72 D HA -0.194 4.445 4.640 -0.001 0.000 0.192 72 D C 2.198 178.504 176.300 0.010 0.000 0.993 72 D CA 1.729 55.748 54.000 0.033 0.000 0.828 72 D CB -0.241 40.588 40.800 0.049 0.000 0.968 72 D HN 0.363 nan 8.370 nan 0.000 0.448 73 A N 0.431 123.263 122.820 0.020 0.000 1.917 73 A HA -0.152 4.167 4.320 -0.001 0.000 0.219 73 A C 2.300 179.870 177.584 -0.024 0.000 1.182 73 A CA 2.574 54.609 52.037 -0.003 0.000 0.633 73 A CB -1.149 17.850 19.000 -0.001 0.000 0.819 73 A HN 0.338 nan 8.150 nan 0.000 0.448 74 A N -0.555 122.262 122.820 -0.005 0.000 1.858 74 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 74 A C 2.252 179.797 177.584 -0.064 0.000 1.190 74 A CA 2.031 54.061 52.037 -0.011 0.000 0.617 74 A CB -1.128 17.920 19.000 0.079 0.000 0.827 74 A HN 0.526 nan 8.150 nan 0.000 0.443 75 V N -0.033 119.837 119.914 -0.072 0.000 2.295 75 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 75 V C 2.598 178.599 176.094 -0.155 0.000 1.049 75 V CA 2.309 64.522 62.300 -0.145 0.000 1.024 75 V CB -0.974 30.787 31.823 -0.102 0.000 0.648 75 V HN 0.506 nan 8.190 nan 0.000 0.447 76 R N 0.405 120.851 120.500 -0.089 0.000 2.091 76 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 76 R C 2.528 178.775 176.300 -0.089 0.000 1.136 76 R CA 1.507 57.560 56.100 -0.079 0.000 0.959 76 R CB -0.929 29.344 30.300 -0.045 0.000 0.856 76 R HN 0.607 nan 8.270 nan 0.000 0.437 77 G N 1.054 109.804 108.800 -0.083 0.000 2.442 77 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.219 77 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.219 77 G C 1.416 176.255 174.900 -0.102 0.000 1.141 77 G CA 0.768 45.820 45.100 -0.079 0.000 0.763 77 G HN 0.185 nan 8.290 nan 0.000 0.554 78 I N 0.339 120.817 120.570 -0.154 0.000 2.133 78 I HA -0.118 4.051 4.170 -0.001 0.000 0.238 78 I C 2.629 178.627 176.117 -0.199 0.000 1.074 78 I CA 0.814 61.988 61.300 -0.210 0.000 1.342 78 I CB -0.242 37.511 38.000 -0.411 0.000 1.053 78 I HN 0.108 nan 8.210 nan 0.000 0.404 79 L N 0.242 121.330 121.223 -0.224 0.000 2.265 79 L HA -0.158 4.181 4.340 -0.001 0.000 0.215 79 L C 2.203 179.025 176.870 -0.079 0.000 1.117 79 L CA 1.078 55.828 54.840 -0.150 0.000 0.782 79 L CB -0.585 41.399 42.059 -0.127 0.000 0.914 79 L HN 0.229 nan 8.230 nan 0.000 0.441 80 R N -0.584 119.871 120.500 -0.074 0.000 2.334 80 R HA 0.100 4.439 4.340 -0.001 0.000 0.216 80 R C 0.432 176.709 176.300 -0.038 0.000 0.905 80 R CA -0.110 55.962 56.100 -0.047 0.000 1.064 80 R CB -0.128 30.147 30.300 -0.042 0.000 1.046 80 R HN 0.214 nan 8.270 nan 0.000 0.508 81 N N 0.728 119.402 118.700 -0.043 0.000 2.419 81 N HA 0.155 4.894 4.740 -0.001 0.000 0.277 81 N C 0.363 175.864 175.510 -0.015 0.000 1.006 81 N CA -0.002 53.031 53.050 -0.028 0.000 0.923 81 N CB 1.858 40.326 38.487 -0.031 0.000 1.140 81 N HN -0.001 nan 8.380 nan 0.000 0.488 82 A N 3.914 126.729 122.820 -0.007 0.000 2.070 82 A HA -0.099 4.220 4.320 -0.001 0.000 0.220 82 A C 1.887 179.476 177.584 0.008 0.000 1.159 82 A CA 1.362 53.400 52.037 0.001 0.000 0.656 82 A CB -0.001 19.000 19.000 0.001 0.000 0.800 82 A HN 0.690 nan 8.150 nan 0.000 0.453 83 K N -0.536 119.869 120.400 0.008 0.000 2.166 83 K HA 0.254 4.573 4.320 -0.001 0.000 0.201 83 K C 1.721 178.336 176.600 0.024 0.000 1.052 83 K CA 0.608 56.904 56.287 0.015 0.000 0.969 83 K CB -0.182 32.327 32.500 0.014 0.000 0.761 83 K HN 0.463 nan 8.250 nan 0.000 0.459 84 L N 0.467 121.701 121.223 0.018 0.000 2.095 84 L HA -0.077 4.262 4.340 -0.001 0.000 0.204 84 L C 2.378 179.290 176.870 0.070 0.000 1.080 84 L CA 1.029 55.889 54.840 0.034 0.000 0.759 84 L CB -0.443 41.614 42.059 -0.002 0.000 0.914 84 L HN 0.161 nan 8.230 nan 0.000 0.439 85 K N 0.508 120.932 120.400 0.039 0.000 2.052 85 K HA -0.215 4.104 4.320 -0.001 0.000 0.215 85 K C -0.445 176.226 176.600 0.118 0.000 1.053 85 K CA 2.223 58.545 56.287 0.060 0.000 0.934 85 K CB -0.973 31.541 32.500 0.023 0.000 0.717 85 K HN 0.223 nan 8.250 nan 0.000 0.450 86 P HA -0.082 nan 4.420 nan 0.000 0.220 86 P C 1.423 178.777 177.300 0.091 0.000 1.148 86 P CA 0.991 64.136 63.100 0.075 0.000 0.803 86 P CB 0.018 31.745 31.700 0.045 0.000 0.782 87 V N -1.407 118.571 119.914 0.108 0.000 2.488 87 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 87 V C 2.518 178.698 176.094 0.142 0.000 1.046 87 V CA 1.266 63.630 62.300 0.107 0.000 1.053 87 V CB -1.510 30.368 31.823 0.091 0.000 0.679 87 V HN -0.014 nan 8.190 nan 0.000 0.458 88 Y N 1.569 121.897 120.300 0.047 0.000 2.181 88 Y HA -0.228 4.320 4.550 -0.003 0.000 0.288 88 Y C 2.291 178.220 175.900 0.050 0.000 1.146 88 Y CA 2.003 60.136 58.100 0.054 0.000 1.164 88 Y CB -0.144 38.338 38.460 0.037 0.000 0.982 88 Y HN 0.259 nan 8.280 nan 0.000 0.515 89 D N -0.654 119.862 120.400 0.194 0.000 2.264 89 D HA -0.131 4.508 4.640 -0.001 0.000 0.208 89 D C 2.287 178.594 176.300 0.012 0.000 0.966 89 D CA 1.387 55.440 54.000 0.087 0.000 0.864 89 D CB -0.258 40.615 40.800 0.123 0.000 0.933 89 D HN 0.512 nan 8.370 nan 0.000 0.499 90 S N -0.554 115.162 115.700 0.027 0.000 2.489 90 S HA 0.010 4.479 4.470 -0.001 0.000 0.228 90 S C 1.108 175.726 174.600 0.029 0.000 0.995 90 S CA -0.004 58.214 58.200 0.029 0.000 0.934 90 S CB -0.151 63.074 63.200 0.043 0.000 0.771 90 S HN 0.095 nan 8.310 nan 0.000 0.522 91 L N 2.868 124.077 121.223 -0.024 0.000 2.456 91 L HA 0.372 4.711 4.340 -0.001 0.000 0.257 91 L C 0.673 177.494 176.870 -0.083 0.000 1.162 91 L CA -0.912 53.920 54.840 -0.013 0.000 0.808 91 L CB 0.320 42.340 42.059 -0.066 0.000 1.136 91 L HN 0.306 nan 8.230 nan 0.000 0.466 92 D N 0.624 120.984 120.400 -0.067 0.000 2.411 92 D HA 0.144 4.783 4.640 -0.001 0.000 0.251 92 D C 0.748 176.954 176.300 -0.158 0.000 1.201 92 D CA -0.169 53.774 54.000 -0.096 0.000 0.996 92 D CB 1.396 42.140 40.800 -0.094 0.000 1.101 92 D HN 0.558 nan 8.370 nan 0.000 0.504 93 A N 0.490 123.231 122.820 -0.131 0.000 1.940 93 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 93 A C 2.308 179.780 177.584 -0.187 0.000 1.176 93 A CA 1.547 53.507 52.037 -0.127 0.000 0.631 93 A CB -0.830 18.139 19.000 -0.052 0.000 0.814 93 A HN 0.431 nan 8.150 nan 0.000 0.446 94 V N -0.026 119.709 119.914 -0.298 0.000 2.283 94 V HA -0.219 3.900 4.120 -0.001 0.000 0.243 94 V C 2.483 178.265 176.094 -0.520 0.000 1.039 94 V CA 1.947 63.916 62.300 -0.551 0.000 1.016 94 V CB -0.853 30.510 31.823 -0.768 0.000 0.650 94 V HN 0.508 nan 8.190 nan 0.000 0.449 95 R N -0.009 120.239 120.500 -0.420 0.000 2.200 95 R HA -0.138 4.202 4.340 -0.001 0.000 0.234 95 R C 2.367 178.525 176.300 -0.237 0.000 1.127 95 R CA 1.136 57.032 56.100 -0.339 0.000 0.989 95 R CB -0.349 29.807 30.300 -0.241 0.000 0.869 95 R HN 0.503 nan 8.270 nan 0.000 0.459 96 R N -0.602 119.753 120.500 -0.242 0.000 2.236 96 R HA -0.004 4.335 4.340 -0.001 0.000 0.208 96 R C 2.112 178.368 176.300 -0.073 0.000 1.036 96 R CA 0.577 56.542 56.100 -0.226 0.000 1.001 96 R CB -0.093 29.977 30.300 -0.384 0.000 0.896 96 R HN 0.196 nan 8.270 nan 0.000 0.464 97 C N -0.118 119.100 119.300 -0.136 0.000 2.450 97 C HA 0.040 4.500 4.460 -0.001 0.000 0.279 97 C C 2.764 177.673 174.990 -0.137 0.000 1.335 97 C CA 0.759 59.734 59.018 -0.071 0.000 1.749 97 C CB -0.551 27.209 27.740 0.034 0.000 1.963 97 C HN 0.569 nan 8.230 nan 0.000 0.501 98 A N 0.296 122.922 122.820 -0.323 0.000 1.929 98 A HA 0.174 4.493 4.320 -0.001 0.000 0.216 98 A C 2.331 179.741 177.584 -0.290 0.000 1.176 98 A CA 1.727 53.444 52.037 -0.535 0.000 0.628 98 A CB -0.737 17.434 19.000 -1.383 0.000 0.816 98 A HN 0.522 nan 8.150 nan 0.000 0.444 99 A N 0.336 123.143 122.820 -0.022 0.000 1.877 99 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 99 A C 2.076 179.746 177.584 0.143 0.000 1.186 99 A CA 1.568 53.757 52.037 0.253 0.000 0.620 99 A CB -0.673 18.560 19.000 0.388 0.000 0.822 99 A HN 0.486 nan 8.150 nan 0.000 0.443 100 I N 0.085 120.730 120.570 0.125 0.000 2.264 100 I HA -0.267 3.902 4.170 -0.001 0.000 0.248 100 I C 2.484 178.648 176.117 0.078 0.000 1.111 100 I CA 1.301 62.649 61.300 0.080 0.000 1.382 100 I CB -0.494 37.534 38.000 0.046 0.000 1.060 100 I HN 0.417 nan 8.210 nan 0.000 0.418 101 N N 1.036 119.760 118.700 0.040 0.000 2.058 101 N HA -0.237 4.502 4.740 -0.001 0.000 0.191 101 N C 1.885 177.478 175.510 0.138 0.000 1.037 101 N CA 1.707 54.800 53.050 0.073 0.000 0.848 101 N CB -0.171 38.353 38.487 0.063 0.000 1.021 101 N HN 0.398 nan 8.380 nan 0.000 0.422 102 Q N 0.009 119.847 119.800 0.063 0.000 2.077 102 Q HA -0.123 4.217 4.340 -0.001 0.000 0.206 102 Q C 2.123 178.074 176.000 -0.081 0.000 0.989 102 Q CA 1.755 57.504 55.803 -0.090 0.000 0.853 102 Q CB 0.026 28.630 28.738 -0.224 0.000 0.907 102 Q HN 0.227 nan 8.270 nan 0.000 0.418 103 V N 0.320 120.221 119.914 -0.022 0.000 2.343 103 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 103 V C 1.921 178.046 176.094 0.052 0.000 1.051 103 V CA 1.893 64.180 62.300 -0.022 0.000 1.036 103 V CB -0.684 31.128 31.823 -0.018 0.000 0.654 103 V HN 0.366 nan 8.190 nan 0.000 0.451 104 F N 0.368 120.308 119.950 -0.018 0.000 2.161 104 F HA -0.239 4.287 4.527 -0.002 0.000 0.300 104 F C 2.577 178.405 175.800 0.047 0.000 1.089 104 F CA 2.309 60.325 58.000 0.027 0.000 1.282 104 F CB -0.031 39.007 39.000 0.064 0.000 1.010 104 F HN 0.133 nan 8.300 nan 0.000 0.485 105 Q N -0.041 119.946 119.800 0.310 0.000 2.123 105 Q HA -0.127 4.213 4.340 -0.001 0.000 0.196 105 Q C 1.984 178.044 176.000 0.100 0.000 0.958 105 Q CA 1.543 57.496 55.803 0.251 0.000 0.841 105 Q CB 0.016 28.936 28.738 0.302 0.000 0.915 105 Q HN 0.612 nan 8.270 nan 0.000 0.455 106 M N -2.128 117.469 119.600 -0.004 0.000 2.313 106 M HA 0.372 4.851 4.480 -0.001 0.000 0.273 106 M C 0.278 176.542 176.300 -0.061 0.000 1.049 106 M CA 0.646 55.921 55.300 -0.042 0.000 1.004 106 M CB 1.397 33.926 32.600 -0.119 0.000 1.461 106 M HN 0.098 nan 8.290 nan 0.000 0.514 107 G N 2.474 111.229 108.800 -0.075 0.000 2.716 107 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.686 107 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.686 107 G C -0.003 174.849 174.900 -0.081 0.000 1.337 107 G CA 0.070 45.123 45.100 -0.078 0.000 0.829 107 G HN 0.672 nan 8.290 nan 0.000 0.599 108 E N -0.178 119.980 120.200 -0.070 0.000 2.338 108 E HA -0.169 4.180 4.350 -0.001 0.000 0.197 108 E C 2.122 178.694 176.600 -0.047 0.000 1.007 108 E CA 2.232 58.594 56.400 -0.063 0.000 0.849 108 E CB -0.322 29.343 29.700 -0.059 0.000 0.774 108 E HN 0.812 nan 8.360 nan 0.000 0.506 109 T N -1.285 113.246 114.554 -0.038 0.000 2.643 109 T HA 0.021 4.371 4.350 -0.001 0.000 0.256 109 T C 2.088 176.790 174.700 0.003 0.000 1.061 109 T CA 1.022 63.112 62.100 -0.015 0.000 1.163 109 T CB -1.287 67.571 68.868 -0.016 0.000 0.865 109 T HN 0.232 nan 8.240 nan 0.000 0.407 110 G N 1.787 110.584 108.800 -0.006 0.000 2.586 110 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 110 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 110 G C 1.718 176.619 174.900 0.002 0.000 1.216 110 G CA 1.601 46.715 45.100 0.024 0.000 0.786 110 G HN 0.459 nan 8.290 nan 0.000 0.583 111 V N 1.912 121.717 119.914 -0.181 0.000 2.324 111 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 111 V C 3.374 179.429 176.094 -0.066 0.000 1.060 111 V CA 2.206 64.325 62.300 -0.303 0.000 1.042 111 V CB -1.173 30.463 31.823 -0.312 0.000 0.650 111 V HN 0.557 nan 8.190 nan 0.000 0.450 112 A N 0.508 123.322 122.820 -0.010 0.000 1.997 112 A HA -0.159 4.160 4.320 -0.001 0.000 0.221 112 A C 2.143 179.782 177.584 0.091 0.000 1.172 112 A CA 1.988 54.044 52.037 0.032 0.000 0.645 112 A CB -0.928 18.079 19.000 0.011 0.000 0.813 112 A HN 0.632 nan 8.150 nan 0.000 0.454 113 G N -2.869 106.024 108.800 0.154 0.000 3.314 113 G HA2 0.316 4.275 3.960 -0.001 0.000 0.238 113 G HA3 0.316 4.275 3.960 -0.001 0.000 0.238 113 G C 0.219 175.216 174.900 0.163 0.000 1.184 113 G CA -0.213 44.969 45.100 0.137 0.000 0.806 113 G HN 0.318 nan 8.290 nan 0.000 0.536 114 F N 1.489 121.423 119.950 -0.027 0.000 2.777 114 F HA 0.191 4.716 4.527 -0.003 0.000 0.291 114 F C 2.165 177.944 175.800 -0.034 0.000 1.187 114 F CA -0.333 57.648 58.000 -0.031 0.000 1.406 114 F CB -0.192 38.774 39.000 -0.057 0.000 0.982 114 F HN 0.010 nan 8.300 nan 0.000 0.509 115 T N -0.388 114.226 114.554 0.100 0.000 2.624 115 T HA -0.318 4.031 4.350 -0.001 0.000 0.266 115 T C 1.960 176.674 174.700 0.023 0.000 1.050 115 T CA 2.066 64.194 62.100 0.047 0.000 1.163 115 T CB -0.166 68.714 68.868 0.020 0.000 0.861 115 T HN 0.325 nan 8.240 nan 0.000 0.443 116 N N 0.904 119.605 118.700 0.001 0.000 2.244 116 N HA -0.023 4.717 4.740 -0.001 0.000 0.183 116 N C 2.122 177.630 175.510 -0.003 0.000 1.016 116 N CA 1.157 54.199 53.050 -0.012 0.000 0.866 116 N CB -0.406 38.062 38.487 -0.032 0.000 0.980 116 N HN 0.388 nan 8.380 nan 0.000 0.430 117 S N 1.236 116.951 115.700 0.025 0.000 2.406 117 S HA 0.099 4.568 4.470 -0.001 0.000 0.228 117 S C 2.164 176.761 174.600 -0.006 0.000 1.020 117 S CA 0.261 58.475 58.200 0.023 0.000 0.965 117 S CB -0.118 63.137 63.200 0.092 0.000 0.798 117 S HN 0.208 nan 8.310 nan 0.000 0.488 118 L N 1.172 122.407 121.223 0.020 0.000 1.989 118 L HA -0.115 4.224 4.340 -0.001 0.000 0.211 118 L C 2.897 179.763 176.870 -0.006 0.000 1.071 118 L CA 1.409 56.254 54.840 0.007 0.000 0.749 118 L CB -0.395 41.682 42.059 0.030 0.000 0.890 118 L HN 0.226 nan 8.230 nan 0.000 0.431 119 R N -0.617 119.878 120.500 -0.008 0.000 2.105 119 R HA -0.166 4.173 4.340 -0.001 0.000 0.239 119 R C 2.275 178.547 176.300 -0.047 0.000 1.135 119 R CA 1.539 57.625 56.100 -0.023 0.000 0.967 119 R CB -0.190 30.096 30.300 -0.023 0.000 0.861 119 R HN 0.362 nan 8.270 nan 0.000 0.442 120 M N -0.044 119.528 119.600 -0.046 0.000 2.156 120 M HA -0.123 4.356 4.480 -0.001 0.000 0.264 120 M C 2.137 178.373 176.300 -0.106 0.000 1.067 120 M CA 1.312 56.569 55.300 -0.073 0.000 1.131 120 M CB -0.049 32.520 32.600 -0.052 0.000 1.368 120 M HN 0.135 nan 8.290 nan 0.000 0.416 121 L N -0.259 120.934 121.223 -0.050 0.000 2.046 121 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 121 L C 2.584 179.428 176.870 -0.044 0.000 1.077 121 L CA 1.502 56.355 54.840 0.021 0.000 0.747 121 L CB -0.641 41.433 42.059 0.025 0.000 0.896 121 L HN 0.445 nan 8.230 nan 0.000 0.432 122 Q N -0.158 119.616 119.800 -0.044 0.000 2.170 122 Q HA -0.245 4.095 4.340 -0.001 0.000 0.203 122 Q C 2.008 177.937 176.000 -0.120 0.000 0.976 122 Q CA 1.412 57.188 55.803 -0.045 0.000 0.858 122 Q CB 0.118 28.841 28.738 -0.025 0.000 0.907 122 Q HN 0.538 nan 8.270 nan 0.000 0.433 123 Q N -0.243 119.454 119.800 -0.170 0.000 2.451 123 Q HA -0.018 4.322 4.340 -0.001 0.000 0.206 123 Q C -0.367 175.415 176.000 -0.364 0.000 0.947 123 Q CA 0.376 56.053 55.803 -0.210 0.000 0.937 123 Q CB 0.445 29.075 28.738 -0.180 0.000 1.025 123 Q HN 0.219 nan 8.270 nan 0.000 0.511 124 K N -0.196 119.840 120.400 -0.607 0.000 3.251 124 K HA -0.184 4.135 4.320 -0.001 0.000 0.282 124 K C -0.672 175.123 176.600 -1.341 0.000 1.201 124 K CA 0.542 56.027 56.287 -1.337 0.000 0.827 124 K CB -1.571 30.371 32.500 -0.930 0.000 1.286 124 K HN 0.251 nan 8.250 nan 0.000 0.503 125 R N 0.476 120.540 120.500 -0.727 0.000 4.071 125 R HA 0.112 4.451 4.340 -0.001 0.000 0.220 125 R C 0.920 177.129 176.300 -0.152 0.000 1.614 125 R CA -0.315 55.555 56.100 -0.383 0.000 1.505 125 R CB -0.342 29.836 30.300 -0.203 0.000 1.384 125 R HN 0.274 nan 8.270 nan 0.000 0.758 126 W N 0.863 122.165 121.300 0.002 0.000 2.289 126 W HA -0.299 4.361 4.660 -0.000 0.000 0.331 126 W C 1.300 177.831 176.519 0.020 0.000 1.283 126 W CA 0.742 58.097 57.345 0.018 0.000 1.252 126 W CB -0.196 29.281 29.460 0.029 0.000 1.153 126 W HN 0.345 nan 8.180 nan 0.000 0.467 127 D N -0.013 120.542 120.400 0.258 0.000 2.149 127 D HA -0.168 4.471 4.640 -0.001 0.000 0.198 127 D C 1.767 178.124 176.300 0.094 0.000 0.990 127 D CA 1.723 55.813 54.000 0.149 0.000 0.839 127 D CB -0.698 40.164 40.800 0.103 0.000 0.948 127 D HN 0.366 nan 8.370 nan 0.000 0.460 128 E N 0.610 120.847 120.200 0.061 0.000 2.051 128 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 128 E C 2.161 178.782 176.600 0.035 0.000 0.991 128 E CA 1.043 57.458 56.400 0.025 0.000 0.799 128 E CB -0.127 29.566 29.700 -0.012 0.000 0.748 128 E HN 0.235 nan 8.360 nan 0.000 0.449 129 A N 1.677 124.533 122.820 0.060 0.000 1.902 129 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 129 A C 2.430 180.059 177.584 0.075 0.000 1.181 129 A CA 1.757 53.827 52.037 0.055 0.000 0.623 129 A CB -0.715 18.328 19.000 0.072 0.000 0.818 129 A HN 0.293 nan 8.150 nan 0.000 0.443 130 A N -0.674 122.217 122.820 0.117 0.000 1.908 130 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 130 A C 2.246 179.864 177.584 0.057 0.000 1.181 130 A CA 1.840 53.952 52.037 0.125 0.000 0.627 130 A CB -0.897 18.190 19.000 0.144 0.000 0.818 130 A HN 0.386 nan 8.150 nan 0.000 0.445 131 V N 1.014 120.944 119.914 0.027 0.000 2.307 131 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 131 V C 2.527 178.598 176.094 -0.039 0.000 1.045 131 V CA 2.090 64.376 62.300 -0.024 0.000 1.024 131 V CB -0.898 30.916 31.823 -0.014 0.000 0.651 131 V HN 0.748 nan 8.190 nan 0.000 0.449 132 N N 0.349 119.043 118.700 -0.009 0.000 2.069 132 N HA -0.174 4.565 4.740 -0.001 0.000 0.191 132 N C 1.932 177.447 175.510 0.008 0.000 1.031 132 N CA 1.726 54.767 53.050 -0.016 0.000 0.852 132 N CB -0.165 38.318 38.487 -0.007 0.000 1.018 132 N HN 0.420 nan 8.380 nan 0.000 0.423 133 L N 0.856 122.133 121.223 0.089 0.000 2.081 133 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 133 L C 2.549 179.549 176.870 0.216 0.000 1.080 133 L CA 1.348 56.348 54.840 0.266 0.000 0.754 133 L CB -0.436 41.854 42.059 0.385 0.000 0.893 133 L HN 0.217 nan 8.230 nan 0.000 0.433 134 A N -0.346 122.431 122.820 -0.072 0.000 2.067 134 A HA -0.116 4.203 4.320 -0.001 0.000 0.219 134 A C 1.282 178.690 177.584 -0.293 0.000 1.158 134 A CA 0.772 52.496 52.037 -0.521 0.000 0.661 134 A CB -0.269 18.232 19.000 -0.831 0.000 0.801 134 A HN 0.310 nan 8.150 nan 0.000 0.452 135 K N 1.827 122.156 120.400 -0.120 0.000 2.278 135 K HA 0.236 4.555 4.320 -0.001 0.000 0.237 135 K C -0.480 176.112 176.600 -0.013 0.000 1.229 135 K CA 0.392 56.643 56.287 -0.060 0.000 1.155 135 K CB -0.399 32.061 32.500 -0.066 0.000 1.590 135 K HN 0.485 nan 8.250 nan 0.000 0.290 136 S N -0.889 114.866 115.700 0.091 0.000 2.565 136 S HA 0.249 4.718 4.470 -0.001 0.000 0.269 136 S C 0.537 175.287 174.600 0.250 0.000 1.153 136 S CA -1.157 57.130 58.200 0.146 0.000 0.835 136 S CB 1.984 65.325 63.200 0.233 0.000 1.122 136 S HN 0.484 nan 8.310 nan 0.000 0.462 137 R N -0.101 120.535 120.500 0.227 0.000 2.081 137 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 137 R C 1.888 178.373 176.300 0.308 0.000 1.131 137 R CA 2.111 58.345 56.100 0.223 0.000 0.960 137 R CB -0.534 29.877 30.300 0.185 0.000 0.856 137 R HN 0.813 nan 8.270 nan 0.000 0.436 138 W N 0.673 122.111 121.300 0.230 0.000 2.317 138 W HA -0.322 4.338 4.660 -0.000 0.000 0.318 138 W C 1.909 178.570 176.519 0.236 0.000 1.227 138 W CA 1.995 59.487 57.345 0.245 0.000 1.269 138 W CB -0.956 28.705 29.460 0.336 0.000 1.155 138 W HN 0.197 nan 8.180 nan 0.000 0.484 139 Y N 1.770 122.067 120.300 -0.005 0.000 2.145 139 Y HA -0.267 4.282 4.550 -0.001 0.000 0.286 139 Y C 2.146 177.948 175.900 -0.163 0.000 1.145 139 Y CA 2.769 60.685 58.100 -0.306 0.000 1.148 139 Y CB -1.098 37.301 38.460 -0.102 0.000 0.981 139 Y HN 0.069 nan 8.280 nan 0.000 0.507 140 N N -0.683 118.047 118.700 0.051 0.000 2.309 140 N HA -0.169 4.570 4.740 -0.001 0.000 0.182 140 N C 1.622 177.080 175.510 -0.087 0.000 1.018 140 N CA 1.226 54.257 53.050 -0.031 0.000 0.876 140 N CB -0.036 38.508 38.487 0.095 0.000 0.972 140 N HN 0.404 nan 8.380 nan 0.000 0.434 141 Q N -0.543 119.231 119.800 -0.043 0.000 2.250 141 Q HA 0.059 4.398 4.340 -0.001 0.000 0.200 141 Q C 0.442 176.386 176.000 -0.093 0.000 0.941 141 Q CA 0.986 56.769 55.803 -0.035 0.000 0.872 141 Q CB 0.329 29.090 28.738 0.039 0.000 0.965 141 Q HN 0.404 nan 8.270 nan 0.000 0.480 142 T N -1.798 112.652 114.554 -0.172 0.000 3.410 142 T HA 0.291 4.640 4.350 -0.001 0.000 0.328 142 T C -2.361 172.115 174.700 -0.373 0.000 1.567 142 T CA -1.583 60.396 62.100 -0.201 0.000 1.626 142 T CB 1.400 70.207 68.868 -0.102 0.000 0.939 142 T HN -0.131 nan 8.240 nan 0.000 0.656 143 P HA -0.099 nan 4.420 nan 0.000 0.216 143 P C 1.311 178.375 177.300 -0.393 0.000 1.153 143 P CA 1.125 63.850 63.100 -0.625 0.000 0.848 143 P CB 0.176 31.524 31.700 -0.587 0.000 0.787 144 N N -0.164 118.386 118.700 -0.249 0.000 2.120 144 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 144 N C 2.025 177.440 175.510 -0.158 0.000 1.024 144 N CA 0.935 53.881 53.050 -0.174 0.000 0.852 144 N CB -0.634 37.778 38.487 -0.125 0.000 1.003 144 N HN 0.204 nan 8.380 nan 0.000 0.424 145 R N 1.042 121.454 120.500 -0.147 0.000 2.064 145 R HA 0.009 4.348 4.340 -0.001 0.000 0.228 145 R C 2.188 178.430 176.300 -0.096 0.000 1.144 145 R CA 1.306 57.362 56.100 -0.072 0.000 0.932 145 R CB -0.441 29.865 30.300 0.010 0.000 0.833 145 R HN 0.157 nan 8.270 nan 0.000 0.429 146 A N 1.597 124.217 122.820 -0.334 0.000 1.940 146 A HA -0.280 4.039 4.320 -0.001 0.000 0.221 146 A C 2.091 179.572 177.584 -0.172 0.000 1.190 146 A CA 2.191 53.833 52.037 -0.659 0.000 0.647 146 A CB -0.530 17.753 19.000 -1.194 0.000 0.821 146 A HN 0.410 nan 8.150 nan 0.000 0.457 147 K N -1.010 119.338 120.400 -0.086 0.000 2.097 147 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 147 K C 2.351 178.966 176.600 0.025 0.000 1.049 147 K CA 1.467 57.777 56.287 0.039 0.000 0.933 147 K CB -0.186 32.313 32.500 -0.001 0.000 0.717 147 K HN 0.472 nan 8.250 nan 0.000 0.442 148 R N 0.322 120.796 120.500 -0.042 0.000 2.081 148 R HA -0.090 4.249 4.340 -0.001 0.000 0.235 148 R C 2.305 178.679 176.300 0.123 0.000 1.131 148 R CA 1.235 57.277 56.100 -0.097 0.000 0.960 148 R CB -0.469 29.553 30.300 -0.464 0.000 0.856 148 R HN 0.014 nan 8.270 nan 0.000 0.436 149 V N 1.472 121.521 119.914 0.226 0.000 2.358 149 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 149 V C 2.275 178.510 176.094 0.235 0.000 1.047 149 V CA 1.608 64.063 62.300 0.259 0.000 1.035 149 V CB -0.354 31.724 31.823 0.424 0.000 0.658 149 V HN 0.262 nan 8.190 nan 0.000 0.452 150 I N -0.059 120.735 120.570 0.373 0.000 2.286 150 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 150 I C 2.481 178.755 176.117 0.260 0.000 1.115 150 I CA 1.780 63.337 61.300 0.428 0.000 1.392 150 I CB -0.457 37.739 38.000 0.327 0.000 1.065 150 I HN 0.314 nan 8.210 nan 0.000 0.418 151 T N -0.228 114.416 114.554 0.149 0.000 2.821 151 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 151 T C 1.871 176.586 174.700 0.025 0.000 1.046 151 T CA 1.799 63.947 62.100 0.080 0.000 1.139 151 T CB -0.237 68.660 68.868 0.049 0.000 0.871 151 T HN 0.374 nan 8.240 nan 0.000 0.454 152 T N 1.560 116.119 114.554 0.009 0.000 2.746 152 T HA -0.024 4.325 4.350 -0.001 0.000 0.267 152 T C 1.581 176.131 174.700 -0.249 0.000 1.039 152 T CA 1.094 63.103 62.100 -0.152 0.000 1.142 152 T CB -0.542 68.224 68.868 -0.170 0.000 0.866 152 T HN 0.384 nan 8.240 nan 0.000 0.444 153 F N 0.936 120.821 119.950 -0.107 0.000 2.146 153 F HA -0.002 4.525 4.527 -0.001 0.000 0.298 153 F C 2.827 178.437 175.800 -0.315 0.000 1.096 153 F CA 0.798 58.692 58.000 -0.177 0.000 1.275 153 F CB -0.089 38.920 39.000 0.016 0.000 1.008 153 F HN -0.050 nan 8.300 nan 0.000 0.480 154 R N 0.188 120.724 120.500 0.061 0.000 2.075 154 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 154 R C 2.095 178.285 176.300 -0.183 0.000 1.126 154 R CA 1.961 58.065 56.100 0.007 0.000 0.963 154 R CB -0.402 29.955 30.300 0.096 0.000 0.858 154 R HN 0.358 nan 8.270 nan 0.000 0.435 155 T N -4.574 109.860 114.554 -0.200 0.000 3.014 155 T HA 0.193 4.542 4.350 -0.001 0.000 0.250 155 T C 1.301 175.799 174.700 -0.336 0.000 1.060 155 T CA 0.604 62.574 62.100 -0.217 0.000 1.040 155 T CB 0.743 69.542 68.868 -0.116 0.000 0.971 155 T HN 0.379 nan 8.240 nan 0.000 0.497 156 G N 1.673 110.208 108.800 -0.442 0.000 2.168 156 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.263 156 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.263 156 G C 0.305 174.962 174.900 -0.406 0.000 0.977 156 G CA 0.927 45.752 45.100 -0.458 0.000 0.659 156 G HN 1.255 nan 8.290 nan 0.000 0.533 157 T N -4.642 109.702 114.554 -0.351 0.000 2.910 157 T HA 0.569 4.918 4.350 -0.001 0.000 0.287 157 T C 0.448 174.947 174.700 -0.336 0.000 1.050 157 T CA -0.388 61.522 62.100 -0.317 0.000 1.011 157 T CB 1.326 70.125 68.868 -0.115 0.000 1.195 157 T HN 0.264 nan 8.240 nan 0.000 0.540 158 W N 0.475 121.772 121.300 -0.005 0.000 3.388 158 W HA 0.202 4.862 4.660 -0.001 0.000 0.324 158 W C 1.063 177.643 176.519 0.101 0.000 1.250 158 W CA -0.581 56.793 57.345 0.048 0.000 1.809 158 W CB 0.102 29.572 29.460 0.017 0.000 1.083 158 W HN 0.747 nan 8.180 nan 0.000 0.685 159 D N 0.692 121.225 120.400 0.221 0.000 2.158 159 D HA -0.230 4.409 4.640 -0.001 0.000 0.197 159 D C 2.169 178.558 176.300 0.149 0.000 0.995 159 D CA 1.598 55.694 54.000 0.160 0.000 0.846 159 D CB -0.570 40.278 40.800 0.079 0.000 0.941 159 D HN 0.262 nan 8.370 nan 0.000 0.456 160 A N 0.215 123.128 122.820 0.155 0.000 2.067 160 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 160 A C 1.215 178.728 177.584 -0.118 0.000 1.158 160 A CA 0.797 52.829 52.037 -0.008 0.000 0.661 160 A CB -0.639 18.308 19.000 -0.088 0.000 0.801 160 A HN 0.241 nan 8.150 nan 0.000 0.452 161 Y N 0.456 120.837 120.300 0.135 0.000 2.571 161 Y HA 0.176 4.725 4.550 -0.002 0.000 0.275 161 Y C 0.872 176.802 175.900 0.049 0.000 1.179 161 Y CA -0.120 58.035 58.100 0.091 0.000 1.242 161 Y CB -0.369 38.153 38.460 0.103 0.000 1.126 161 Y HN 0.497 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.156 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.097 0.000 0.838 162 K CB 0.000 32.526 32.500 0.044 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543