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 1l65_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELAKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG 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 0.000 175.717 176.300 -0.971 0.000 1.140 1 M CA 0.000 54.768 55.300 -0.887 0.000 0.988 1 M CB 0.000 31.752 32.600 -1.413 0.000 1.302 2 N N 1.807 120.035 118.700 -0.787 0.000 3.039 2 N HA 0.476 5.215 4.740 -0.001 0.000 0.257 2 N C -0.089 175.238 175.510 -0.306 0.000 1.497 2 N CA -0.640 52.169 53.050 -0.403 0.000 0.861 2 N CB 0.304 38.729 38.487 -0.103 0.000 1.479 2 N HN 0.651 nan 8.380 nan 0.000 0.547 3 I N -0.310 120.207 120.570 -0.087 0.000 2.248 3 I HA -0.077 4.092 4.170 -0.001 0.000 0.248 3 I C 1.116 177.088 176.117 -0.241 0.000 1.107 3 I CA 1.536 62.739 61.300 -0.161 0.000 1.373 3 I CB -0.471 37.400 38.000 -0.214 0.000 1.055 3 I HN 0.606 nan 8.210 nan 0.000 0.418 4 F N 0.902 120.765 119.950 -0.145 0.000 2.113 4 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 4 F C 2.493 178.321 175.800 0.046 0.000 1.103 4 F CA 1.827 59.775 58.000 -0.086 0.000 1.248 4 F CB -0.684 38.224 39.000 -0.153 0.000 0.999 4 F HN 0.103 nan 8.300 nan 0.000 0.475 5 E N -0.163 120.092 120.200 0.091 0.000 2.150 5 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 5 E C 2.172 178.708 176.600 -0.106 0.000 0.985 5 E CA 1.128 57.516 56.400 -0.020 0.000 0.814 5 E CB -0.264 29.355 29.700 -0.137 0.000 0.752 5 E HN 0.434 nan 8.360 nan 0.000 0.466 6 M N 0.735 120.193 119.600 -0.237 0.000 2.067 6 M HA -0.168 4.311 4.480 -0.001 0.000 0.260 6 M C 2.100 178.306 176.300 -0.157 0.000 1.069 6 M CA 1.520 56.595 55.300 -0.374 0.000 1.117 6 M CB 0.006 32.335 32.600 -0.451 0.000 1.334 6 M HN 0.137 nan 8.290 nan 0.000 0.407 7 L N -0.135 121.029 121.223 -0.098 0.000 2.141 7 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 7 L C 2.612 179.431 176.870 -0.085 0.000 1.094 7 L CA 1.047 55.827 54.840 -0.100 0.000 0.763 7 L CB -0.554 41.378 42.059 -0.212 0.000 0.908 7 L HN 0.355 nan 8.230 nan 0.000 0.437 8 R N 0.762 121.254 120.500 -0.014 0.000 2.092 8 R HA -0.117 4.223 4.340 -0.001 0.000 0.231 8 R C 2.012 178.287 176.300 -0.042 0.000 1.119 8 R CA 1.474 57.516 56.100 -0.095 0.000 0.970 8 R CB -0.407 29.895 30.300 0.003 0.000 0.864 8 R HN 0.259 nan 8.270 nan 0.000 0.440 9 I N 0.522 121.104 120.570 0.020 0.000 2.252 9 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 9 I C 1.398 177.568 176.117 0.088 0.000 1.102 9 I CA 1.484 62.830 61.300 0.076 0.000 1.385 9 I CB -0.253 37.855 38.000 0.181 0.000 1.064 9 I HN 0.203 nan 8.210 nan 0.000 0.414 10 D N 0.332 120.804 120.400 0.119 0.000 2.149 10 D HA -0.125 4.514 4.640 -0.001 0.000 0.201 10 D C 2.103 178.449 176.300 0.077 0.000 0.972 10 D CA 1.061 55.135 54.000 0.123 0.000 0.835 10 D CB -0.041 40.866 40.800 0.178 0.000 0.966 10 D HN 0.307 nan 8.370 nan 0.000 0.476 11 E N 0.038 120.259 120.200 0.035 0.000 2.307 11 E HA 0.196 4.545 4.350 -0.001 0.000 0.195 11 E C 1.398 177.997 176.600 -0.002 0.000 0.975 11 E CA 0.528 56.960 56.400 0.052 0.000 0.878 11 E CB 0.515 30.242 29.700 0.045 0.000 0.845 11 E HN 0.197 nan 8.360 nan 0.000 0.488 12 G N 1.488 110.257 108.800 -0.052 0.000 2.698 12 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.233 12 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.233 12 G C -0.859 173.980 174.900 -0.102 0.000 1.352 12 G CA -0.046 45.007 45.100 -0.080 0.000 0.879 12 G HN 0.207 nan 8.290 nan 0.000 0.567 13 L N -0.225 120.938 121.223 -0.100 0.000 2.438 13 L HA 0.884 5.224 4.340 -0.001 0.000 0.270 13 L C -0.166 176.662 176.870 -0.069 0.000 0.972 13 L CA -0.650 54.148 54.840 -0.070 0.000 0.831 13 L CB 1.864 43.889 42.059 -0.056 0.000 1.273 13 L HN 0.835 nan 8.230 nan 0.000 0.405 14 R N 5.216 125.706 120.500 -0.017 0.000 2.574 14 R HA 0.494 4.834 4.340 -0.001 0.000 0.288 14 R C -0.077 176.287 176.300 0.106 0.000 1.004 14 R CA -0.710 55.386 56.100 -0.007 0.000 0.895 14 R CB 1.864 32.073 30.300 -0.152 0.000 1.191 14 R HN 0.708 nan 8.270 nan 0.000 0.444 15 L N 1.232 122.498 121.223 0.073 0.000 2.592 15 L HA 0.196 4.536 4.340 -0.001 0.000 0.227 15 L C 0.454 177.379 176.870 0.092 0.000 1.127 15 L CA 0.390 55.276 54.840 0.078 0.000 0.884 15 L CB -0.159 41.928 42.059 0.046 0.000 1.065 15 L HN 0.352 nan 8.230 nan 0.000 0.457 16 K N 0.596 121.070 120.400 0.123 0.000 2.375 16 K HA 0.451 4.771 4.320 -0.001 0.000 0.249 16 K C -0.348 176.367 176.600 0.193 0.000 0.942 16 K CA -0.601 55.758 56.287 0.120 0.000 0.806 16 K CB 1.483 34.038 32.500 0.092 0.000 1.227 16 K HN -0.130 nan 8.250 nan 0.000 0.430 17 I N 5.084 125.736 120.570 0.136 0.000 2.906 17 I HA -0.054 4.116 4.170 -0.001 0.000 0.302 17 I C -0.216 176.043 176.117 0.236 0.000 1.220 17 I CA 0.697 62.076 61.300 0.131 0.000 1.441 17 I CB -0.182 37.841 38.000 0.038 0.000 1.336 17 I HN 0.647 nan 8.210 nan 0.000 0.565 18 Y N 4.469 124.868 120.300 0.165 0.000 2.669 18 Y HA 0.641 5.191 4.550 -0.001 0.000 0.335 18 Y C -1.005 174.992 175.900 0.160 0.000 1.116 18 Y CA -1.547 56.639 58.100 0.144 0.000 1.081 18 Y CB 0.909 39.419 38.460 0.083 0.000 1.297 18 Y HN 0.229 nan 8.280 nan 0.000 0.484 19 K N 2.211 122.717 120.400 0.177 0.000 2.185 19 K HA 0.191 4.510 4.320 -0.001 0.000 0.269 19 K C -0.925 175.749 176.600 0.122 0.000 0.987 19 K CA -0.774 55.507 56.287 -0.011 0.000 0.865 19 K CB 1.154 33.607 32.500 -0.078 0.000 1.090 19 K HN 0.844 nan 8.250 nan 0.000 0.450 20 D N 0.751 121.156 120.400 0.009 0.000 2.356 20 D HA -0.086 4.554 4.640 -0.001 0.000 0.258 20 D C 1.242 177.569 176.300 0.045 0.000 1.279 20 D CA -0.114 53.960 54.000 0.124 0.000 1.016 20 D CB -0.073 40.792 40.800 0.108 0.000 1.107 20 D HN 0.556 nan 8.370 nan 0.000 0.544 21 T N -3.109 111.474 114.554 0.050 0.000 2.881 21 T HA -0.141 4.209 4.350 -0.001 0.000 0.270 21 T C 1.097 175.748 174.700 -0.082 0.000 1.068 21 T CA 0.939 63.040 62.100 0.002 0.000 1.131 21 T CB -0.266 68.622 68.868 0.033 0.000 0.871 21 T HN 0.398 nan 8.240 nan 0.000 0.479 22 E N 0.914 121.011 120.200 -0.172 0.000 2.479 22 E HA 0.244 4.594 4.350 -0.001 0.000 0.193 22 E C 1.606 177.833 176.600 -0.622 0.000 1.049 22 E CA 0.558 56.724 56.400 -0.390 0.000 0.870 22 E CB 0.126 29.537 29.700 -0.483 0.000 0.944 22 E HN 0.752 nan 8.360 nan 0.000 0.492 23 G N 1.208 109.755 108.800 -0.422 0.000 2.132 23 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.234 23 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.234 23 G C -0.102 174.550 174.900 -0.413 0.000 0.989 23 G CA -0.026 44.848 45.100 -0.377 0.000 0.676 23 G HN 0.294 nan 8.290 nan 0.000 0.522 24 Y N -0.710 119.472 120.300 -0.198 0.000 2.320 24 Y HA 0.547 5.096 4.550 -0.001 0.000 0.324 24 Y C 1.000 176.724 175.900 -0.293 0.000 1.190 24 Y CA -1.377 56.572 58.100 -0.251 0.000 1.215 24 Y CB 0.794 39.176 38.460 -0.130 0.000 1.221 24 Y HN 0.162 nan 8.280 nan 0.000 0.486 25 Y N 1.804 122.147 120.300 0.072 0.000 2.569 25 Y HA 0.119 4.669 4.550 -0.001 0.000 0.332 25 Y C 0.434 176.244 175.900 -0.150 0.000 1.120 25 Y CA 0.315 58.380 58.100 -0.059 0.000 1.416 25 Y CB 0.371 38.814 38.460 -0.029 0.000 1.210 25 Y HN 0.526 nan 8.280 nan 0.000 0.528 26 T N 4.719 119.165 114.554 -0.180 0.000 2.865 26 T HA 0.684 5.033 4.350 -0.001 0.000 0.294 26 T C -1.248 173.206 174.700 -0.410 0.000 1.119 26 T CA -0.757 61.121 62.100 -0.370 0.000 1.007 26 T CB 2.159 70.654 68.868 -0.621 0.000 1.225 26 T HN 0.520 nan 8.240 nan 0.000 0.515 27 I N -0.439 120.071 120.570 -0.100 0.000 3.004 27 I HA 0.571 4.740 4.170 -0.001 0.000 0.305 27 I C 0.540 176.828 176.117 0.285 0.000 1.312 27 I CA 0.291 61.677 61.300 0.143 0.000 0.992 27 I CB 1.631 39.710 38.000 0.132 0.000 1.282 27 I HN 0.928 nan 8.210 nan 0.000 0.449 28 G N 4.818 113.795 108.800 0.295 0.000 2.531 28 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.274 28 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.274 28 G C -0.101 174.904 174.900 0.174 0.000 1.159 28 G CA 0.287 45.504 45.100 0.196 0.000 0.969 28 G HN 0.728 nan 8.290 nan 0.000 0.554 29 I N 2.780 123.399 120.570 0.081 0.000 2.234 29 I HA 0.466 4.636 4.170 -0.001 0.000 0.287 29 I C 1.465 177.688 176.117 0.176 0.000 1.131 29 I CA 0.949 62.206 61.300 -0.072 0.000 1.335 29 I CB 0.112 37.719 38.000 -0.654 0.000 1.511 29 I HN 1.808 nan 8.210 nan 0.000 0.588 30 G N 2.660 111.643 108.800 0.304 0.000 2.179 30 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.257 30 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.257 30 G C 0.232 175.275 174.900 0.239 0.000 1.010 30 G CA -0.028 45.290 45.100 0.363 0.000 0.736 30 G HN 0.725 nan 8.290 nan 0.000 0.513 31 H N -0.173 118.984 119.070 0.145 0.000 3.067 31 H HA 0.489 5.044 4.556 -0.001 0.000 0.265 31 H C 0.804 176.123 175.328 -0.016 0.000 1.234 31 H CA -0.675 55.404 56.048 0.052 0.000 1.452 31 H CB 0.155 29.969 29.762 0.087 0.000 1.527 31 H HN 0.402 nan 8.280 nan 0.000 0.486 32 L N 5.442 126.375 121.223 -0.483 0.000 2.513 32 L HA 0.027 4.366 4.340 -0.001 0.000 0.272 32 L C -0.123 176.540 176.870 -0.346 0.000 1.187 32 L CA 0.555 55.198 54.840 -0.327 0.000 0.895 32 L CB 0.256 42.162 42.059 -0.256 0.000 1.147 32 L HN 0.840 nan 8.230 nan 0.000 0.483 33 L N 3.126 124.269 121.223 -0.133 0.000 2.286 33 L HA 0.267 4.606 4.340 -0.001 0.000 0.203 33 L C 0.802 177.646 176.870 -0.044 0.000 1.068 33 L CA 0.706 55.520 54.840 -0.043 0.000 0.811 33 L CB 0.002 42.086 42.059 0.043 0.000 0.989 33 L HN 0.801 nan 8.230 nan 0.000 0.467 34 T N -1.699 112.837 114.554 -0.029 0.000 2.886 34 T HA 0.209 4.559 4.350 -0.001 0.000 0.330 34 T C -0.426 174.205 174.700 -0.115 0.000 1.488 34 T CA -0.637 61.432 62.100 -0.051 0.000 1.054 34 T CB 1.559 70.441 68.868 0.022 0.000 1.348 34 T HN -0.012 nan 8.240 nan 0.000 0.489 35 K N 1.264 121.511 120.400 -0.254 0.000 2.404 35 K HA 0.187 4.507 4.320 -0.001 0.000 0.194 35 K C 0.918 177.465 176.600 -0.089 0.000 1.023 35 K CA -0.074 55.917 56.287 -0.493 0.000 1.094 35 K CB 0.355 32.403 32.500 -0.754 0.000 0.841 35 K HN 0.522 nan 8.250 nan 0.000 0.523 36 S N 1.689 117.395 115.700 0.009 0.000 2.564 36 S HA 0.126 4.596 4.470 -0.001 0.000 0.278 36 S C -1.728 172.983 174.600 0.184 0.000 1.333 36 S CA -1.324 56.926 58.200 0.085 0.000 1.048 36 S CB 0.867 64.104 63.200 0.062 0.000 0.900 36 S HN -0.097 nan 8.310 nan 0.000 0.505 37 P HA 0.046 nan 4.420 nan 0.000 0.226 37 P C 0.304 177.788 177.300 0.307 0.000 1.153 37 P CA 0.425 63.635 63.100 0.184 0.000 0.777 37 P CB -0.084 31.680 31.700 0.106 0.000 0.794 38 S N 0.161 115.997 115.700 0.226 0.000 2.474 38 S HA 0.146 4.615 4.470 -0.001 0.000 0.276 38 S C 1.078 175.685 174.600 0.011 0.000 1.227 38 S CA -0.685 57.596 58.200 0.135 0.000 1.050 38 S CB -0.027 63.208 63.200 0.059 0.000 0.939 38 S HN -0.120 nan 8.310 nan 0.000 0.490 39 L N 6.028 127.186 121.223 -0.108 0.000 2.265 39 L HA 0.023 4.362 4.340 -0.001 0.000 0.215 39 L C 1.778 178.473 176.870 -0.291 0.000 1.117 39 L CA 1.726 56.294 54.840 -0.452 0.000 0.782 39 L CB -0.549 41.340 42.059 -0.283 0.000 0.914 39 L HN 0.656 nan 8.230 nan 0.000 0.441 40 N N -0.054 118.564 118.700 -0.137 0.000 2.207 40 N HA -0.024 4.716 4.740 -0.001 0.000 0.182 40 N C 1.846 177.307 175.510 -0.081 0.000 1.020 40 N CA 1.298 54.293 53.050 -0.093 0.000 0.858 40 N CB -0.253 38.206 38.487 -0.047 0.000 0.991 40 N HN 0.470 nan 8.380 nan 0.000 0.427 41 A N 1.234 124.019 122.820 -0.057 0.000 1.978 41 A HA -0.013 4.306 4.320 -0.001 0.000 0.220 41 A C 2.354 179.904 177.584 -0.058 0.000 1.170 41 A CA 1.819 53.835 52.037 -0.034 0.000 0.636 41 A CB -0.629 18.372 19.000 0.001 0.000 0.810 41 A HN 0.315 nan 8.150 nan 0.000 0.448 42 A N -0.078 122.661 122.820 -0.135 0.000 1.877 42 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 42 A C 2.113 179.624 177.584 -0.122 0.000 1.186 42 A CA 1.844 53.777 52.037 -0.172 0.000 0.620 42 A CB -0.430 18.286 19.000 -0.474 0.000 0.822 42 A HN 0.534 nan 8.150 nan 0.000 0.443 43 K N -0.464 119.853 120.400 -0.140 0.000 2.148 43 K HA -0.082 4.238 4.320 -0.001 0.000 0.204 43 K C 2.417 178.989 176.600 -0.047 0.000 1.050 43 K CA 1.224 57.461 56.287 -0.085 0.000 0.942 43 K CB -0.175 32.275 32.500 -0.084 0.000 0.724 43 K HN 0.449 nan 8.250 nan 0.000 0.446 44 S N 0.940 116.613 115.700 -0.044 0.000 2.368 44 S HA -0.145 4.324 4.470 -0.001 0.000 0.224 44 S C 1.810 176.403 174.600 -0.013 0.000 1.029 44 S CA 1.151 59.336 58.200 -0.025 0.000 0.988 44 S CB -0.059 63.127 63.200 -0.023 0.000 0.838 44 S HN 0.189 nan 8.310 nan 0.000 0.462 45 E N 0.905 121.099 120.200 -0.010 0.000 2.077 45 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 45 E C 2.091 178.705 176.600 0.023 0.000 0.989 45 E CA 0.911 57.317 56.400 0.010 0.000 0.800 45 E CB -0.633 29.075 29.700 0.014 0.000 0.746 45 E HN 0.501 nan 8.360 nan 0.000 0.452 46 L N 0.923 122.154 121.223 0.014 0.000 2.017 46 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 46 L C 2.215 179.089 176.870 0.006 0.000 1.073 46 L CA 2.215 57.067 54.840 0.020 0.000 0.745 46 L CB -0.719 41.346 42.059 0.011 0.000 0.894 46 L HN 0.038 nan 8.230 nan 0.000 0.432 47 A N -0.413 122.406 122.820 -0.002 0.000 1.902 47 A HA -0.282 4.037 4.320 -0.001 0.000 0.217 47 A C 2.458 180.041 177.584 -0.002 0.000 1.181 47 A CA 2.023 54.058 52.037 -0.004 0.000 0.623 47 A CB -0.695 18.301 19.000 -0.008 0.000 0.818 47 A HN 0.552 nan 8.150 nan 0.000 0.443 48 K N -0.261 120.140 120.400 0.001 0.000 2.097 48 K HA -0.061 4.259 4.320 -0.001 0.000 0.206 48 K C 2.033 178.636 176.600 0.004 0.000 1.049 48 K CA 1.242 57.531 56.287 0.003 0.000 0.933 48 K CB -0.321 32.182 32.500 0.006 0.000 0.717 48 K HN 0.354 nan 8.250 nan 0.000 0.442 49 A N 0.902 123.727 122.820 0.007 0.000 1.930 49 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 49 A C 1.890 179.455 177.584 -0.031 0.000 1.175 49 A CA 1.087 53.119 52.037 -0.008 0.000 0.627 49 A CB -0.228 18.767 19.000 -0.009 0.000 0.815 49 A HN 0.299 nan 8.150 nan 0.000 0.443 50 I N -1.469 119.088 120.570 -0.023 0.000 3.228 50 I HA 0.134 4.304 4.170 -0.001 0.000 0.279 50 I C 1.768 177.879 176.117 -0.010 0.000 1.221 50 I CA 1.132 62.420 61.300 -0.019 0.000 1.458 50 I CB -1.230 36.762 38.000 -0.014 0.000 1.105 50 I HN 0.512 nan 8.210 nan 0.000 0.445 51 G N 2.771 111.566 108.800 -0.007 0.000 2.149 51 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.235 51 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.235 51 G C 0.389 175.287 174.900 -0.004 0.000 1.018 51 G CA 0.499 45.596 45.100 -0.005 0.000 0.728 51 G HN 0.617 nan 8.290 nan 0.000 0.508 52 R N -1.867 118.630 120.500 -0.004 0.000 2.709 52 R HA 0.437 4.776 4.340 -0.001 0.000 0.270 52 R C -1.108 175.190 176.300 -0.004 0.000 1.038 52 R CA -0.773 55.325 56.100 -0.003 0.000 0.872 52 R CB 0.086 30.385 30.300 -0.002 0.000 1.259 52 R HN 0.035 nan 8.270 nan 0.000 0.473 53 N N 0.567 119.265 118.700 -0.004 0.000 2.431 53 N HA 0.059 4.799 4.740 -0.001 0.000 0.265 53 N C 0.330 175.838 175.510 -0.004 0.000 1.184 53 N CA 0.805 53.853 53.050 -0.005 0.000 0.943 53 N CB 1.162 39.646 38.487 -0.005 0.000 1.080 53 N HN 0.682 nan 8.380 nan 0.000 0.477 54 T N -0.664 113.887 114.554 -0.005 0.000 2.975 54 T HA 0.171 4.521 4.350 -0.001 0.000 0.261 54 T C 0.532 175.230 174.700 -0.002 0.000 0.984 54 T CA -0.369 61.730 62.100 -0.002 0.000 0.911 54 T CB 0.013 68.882 68.868 0.001 0.000 1.127 54 T HN 0.457 nan 8.240 nan 0.000 0.514 55 N N 1.388 120.083 118.700 -0.008 0.000 2.721 55 N HA -0.174 4.565 4.740 -0.001 0.000 0.249 55 N C 1.107 176.613 175.510 -0.007 0.000 1.072 55 N CA 1.497 54.542 53.050 -0.009 0.000 0.710 55 N CB -1.565 36.919 38.487 -0.005 0.000 0.993 55 N HN 1.170 nan 8.380 nan 0.000 0.547 56 G N -3.355 105.440 108.800 -0.009 0.000 2.176 56 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.253 56 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.253 56 G C -0.065 174.848 174.900 0.022 0.000 0.979 56 G CA 0.401 45.499 45.100 -0.002 0.000 0.641 56 G HN 0.732 nan 8.290 nan 0.000 0.530 57 V N 1.805 121.731 119.914 0.021 0.000 2.789 57 V HA 0.790 4.909 4.120 -0.001 0.000 0.311 57 V C 0.330 176.440 176.094 0.028 0.000 1.073 57 V CA -0.359 61.960 62.300 0.031 0.000 0.921 57 V CB 1.974 33.812 31.823 0.026 0.000 1.009 57 V HN 0.806 nan 8.190 nan 0.000 0.426 58 I N 0.820 121.412 120.570 0.036 0.000 3.108 58 I HA 0.884 5.054 4.170 -0.001 0.000 0.312 58 I C 0.234 176.368 176.117 0.029 0.000 1.095 58 I CA -0.574 60.744 61.300 0.029 0.000 1.000 58 I CB 2.557 40.576 38.000 0.033 0.000 1.229 58 I HN 0.672 nan 8.210 nan 0.000 0.454 59 T N -0.707 113.861 114.554 0.023 0.000 2.847 59 T HA 0.296 4.646 4.350 -0.001 0.000 0.279 59 T C 0.804 175.521 174.700 0.027 0.000 0.984 59 T CA -0.451 61.662 62.100 0.022 0.000 0.988 59 T CB 1.630 70.507 68.868 0.016 0.000 1.040 59 T HN 0.894 nan 8.240 nan 0.000 0.528 60 K N 0.079 120.494 120.400 0.024 0.000 2.063 60 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 60 K C 1.527 178.148 176.600 0.036 0.000 1.048 60 K CA 1.919 58.223 56.287 0.028 0.000 0.928 60 K CB -0.330 32.182 32.500 0.020 0.000 0.713 60 K HN 0.605 nan 8.250 nan 0.000 0.442 61 D N 0.621 121.036 120.400 0.027 0.000 2.097 61 D HA -0.146 4.493 4.640 -0.001 0.000 0.195 61 D C 1.724 178.044 176.300 0.033 0.000 0.989 61 D CA 1.229 55.244 54.000 0.026 0.000 0.827 61 D CB -0.061 40.748 40.800 0.015 0.000 0.966 61 D HN 0.347 nan 8.370 nan 0.000 0.456 62 E N 0.352 120.568 120.200 0.027 0.000 2.077 62 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 62 E C 2.083 178.705 176.600 0.037 0.000 0.989 62 E CA 0.989 57.402 56.400 0.022 0.000 0.800 62 E CB -0.052 29.656 29.700 0.014 0.000 0.746 62 E HN 0.201 nan 8.360 nan 0.000 0.452 63 A N 1.447 124.299 122.820 0.054 0.000 1.877 63 A HA -0.251 4.069 4.320 -0.001 0.000 0.216 63 A C 1.918 179.588 177.584 0.145 0.000 1.186 63 A CA 1.589 53.676 52.037 0.083 0.000 0.620 63 A CB -0.443 18.601 19.000 0.074 0.000 0.822 63 A HN 0.167 nan 8.150 nan 0.000 0.443 64 E N -0.696 119.590 120.200 0.143 0.000 2.204 64 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 64 E C 2.026 178.742 176.600 0.194 0.000 0.989 64 E CA 1.243 57.776 56.400 0.221 0.000 0.824 64 E CB -0.076 29.711 29.700 0.145 0.000 0.756 64 E HN 0.683 nan 8.360 nan 0.000 0.477 65 K N 1.028 121.494 120.400 0.110 0.000 2.057 65 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 65 K C 2.015 178.671 176.600 0.093 0.000 1.050 65 K CA 0.730 57.062 56.287 0.076 0.000 0.935 65 K CB 0.037 32.557 32.500 0.033 0.000 0.715 65 K HN 0.060 nan 8.250 nan 0.000 0.439 66 L N 0.251 121.519 121.223 0.076 0.000 2.131 66 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 66 L C 2.305 179.316 176.870 0.235 0.000 1.092 66 L CA 1.183 56.036 54.840 0.022 0.000 0.759 66 L CB -0.396 41.563 42.059 -0.166 0.000 0.903 66 L HN 0.267 nan 8.230 nan 0.000 0.435 67 F N 0.924 120.964 119.950 0.150 0.000 2.075 67 F HA -0.270 4.257 4.527 -0.001 0.000 0.297 67 F C 2.511 178.495 175.800 0.306 0.000 1.113 67 F CA 1.263 59.422 58.000 0.266 0.000 1.218 67 F CB -0.015 39.130 39.000 0.241 0.000 0.984 67 F HN 0.160 nan 8.300 nan 0.000 0.472 68 N N 0.612 119.431 118.700 0.199 0.000 2.104 68 N HA -0.230 4.510 4.740 -0.001 0.000 0.190 68 N C 1.662 177.250 175.510 0.131 0.000 1.024 68 N CA 1.702 54.838 53.050 0.144 0.000 0.853 68 N CB -0.556 37.971 38.487 0.067 0.000 1.008 68 N HN 0.542 nan 8.380 nan 0.000 0.424 69 Q N 0.186 120.063 119.800 0.128 0.000 2.119 69 Q HA -0.082 4.257 4.340 -0.001 0.000 0.201 69 Q C 1.049 177.124 176.000 0.124 0.000 0.972 69 Q CA 0.943 56.808 55.803 0.102 0.000 0.847 69 Q CB 0.051 28.835 28.738 0.078 0.000 0.903 69 Q HN 0.304 nan 8.270 nan 0.000 0.433 70 D N -0.142 120.382 120.400 0.207 0.000 2.144 70 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 70 D C 1.932 178.375 176.300 0.238 0.000 0.978 70 D CA 0.758 54.895 54.000 0.229 0.000 0.833 70 D CB 0.023 41.039 40.800 0.360 0.000 0.961 70 D HN 0.034 nan 8.370 nan 0.000 0.470 71 V N 0.889 120.913 119.914 0.183 0.000 2.358 71 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 71 V C 2.091 178.177 176.094 -0.014 0.000 1.047 71 V CA 1.777 64.068 62.300 -0.015 0.000 1.035 71 V CB -0.471 31.023 31.823 -0.548 0.000 0.658 71 V HN 0.090 nan 8.190 nan 0.000 0.452 72 D N 0.299 120.712 120.400 0.021 0.000 2.104 72 D HA -0.169 4.471 4.640 -0.001 0.000 0.194 72 D C 2.141 178.447 176.300 0.010 0.000 0.994 72 D CA 1.599 55.611 54.000 0.021 0.000 0.830 72 D CB -0.181 40.645 40.800 0.043 0.000 0.959 72 D HN 0.365 nan 8.370 nan 0.000 0.452 73 A N 0.513 123.348 122.820 0.026 0.000 1.908 73 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 73 A C 2.367 179.947 177.584 -0.006 0.000 1.181 73 A CA 2.404 54.446 52.037 0.008 0.000 0.627 73 A CB -1.201 17.808 19.000 0.015 0.000 0.818 73 A HN 0.333 nan 8.150 nan 0.000 0.445 74 A N -0.411 122.421 122.820 0.020 0.000 1.859 74 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 74 A C 2.242 179.804 177.584 -0.036 0.000 1.198 74 A CA 2.171 54.222 52.037 0.023 0.000 0.629 74 A CB -1.282 17.792 19.000 0.123 0.000 0.830 74 A HN 0.521 nan 8.150 nan 0.000 0.446 75 V N -0.056 119.823 119.914 -0.059 0.000 2.282 75 V HA -0.330 3.789 4.120 -0.001 0.000 0.249 75 V C 2.663 178.662 176.094 -0.158 0.000 1.057 75 V CA 2.503 64.718 62.300 -0.142 0.000 1.032 75 V CB -0.890 30.865 31.823 -0.114 0.000 0.645 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N -0.103 120.343 120.500 -0.091 0.000 2.115 76 R HA -0.068 4.272 4.340 -0.001 0.000 0.230 76 R C 2.464 178.718 176.300 -0.075 0.000 1.111 76 R CA 1.209 57.262 56.100 -0.077 0.000 0.976 76 R CB -0.710 29.564 30.300 -0.044 0.000 0.870 76 R HN 0.621 nan 8.270 nan 0.000 0.445 77 G N 1.120 109.880 108.800 -0.067 0.000 2.421 77 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 77 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 77 G C 1.415 176.271 174.900 -0.072 0.000 1.171 77 G CA 0.567 45.633 45.100 -0.057 0.000 0.775 77 G HN 0.156 nan 8.290 nan 0.000 0.543 78 I N 0.656 121.161 120.570 -0.109 0.000 2.163 78 I HA -0.167 4.003 4.170 -0.001 0.000 0.243 78 I C 2.573 178.603 176.117 -0.146 0.000 1.085 78 I CA 0.890 62.110 61.300 -0.134 0.000 1.347 78 I CB -0.221 37.630 38.000 -0.248 0.000 1.044 78 I HN 0.122 nan 8.210 nan 0.000 0.408 79 L N -0.244 120.866 121.223 -0.190 0.000 2.275 79 L HA -0.126 4.214 4.340 -0.001 0.000 0.215 79 L C 2.367 179.195 176.870 -0.069 0.000 1.119 79 L CA 1.078 55.835 54.840 -0.138 0.000 0.790 79 L CB -0.594 41.380 42.059 -0.141 0.000 0.919 79 L HN 0.146 nan 8.230 nan 0.000 0.443 80 R N -0.415 120.049 120.500 -0.060 0.000 2.312 80 R HA 0.099 4.438 4.340 -0.001 0.000 0.205 80 R C 0.578 176.862 176.300 -0.025 0.000 0.904 80 R CA -0.148 55.931 56.100 -0.036 0.000 1.052 80 R CB 0.152 30.432 30.300 -0.033 0.000 1.014 80 R HN 0.280 nan 8.270 nan 0.000 0.503 81 N N 0.437 119.121 118.700 -0.027 0.000 2.455 81 N HA 0.077 4.817 4.740 -0.001 0.000 0.280 81 N C 0.390 175.899 175.510 -0.003 0.000 1.055 81 N CA 0.132 53.174 53.050 -0.014 0.000 0.961 81 N CB 1.813 40.291 38.487 -0.015 0.000 1.121 81 N HN 0.005 nan 8.380 nan 0.000 0.476 82 A N 4.100 126.921 122.820 0.002 0.000 2.067 82 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 82 A C 1.850 179.443 177.584 0.015 0.000 1.158 82 A CA 1.327 53.369 52.037 0.008 0.000 0.661 82 A CB 0.016 19.020 19.000 0.007 0.000 0.801 82 A HN 0.711 nan 8.150 nan 0.000 0.452 83 K N -0.520 119.889 120.400 0.016 0.000 2.211 83 K HA 0.261 4.580 4.320 -0.001 0.000 0.201 83 K C 1.626 178.245 176.600 0.033 0.000 1.052 83 K CA 0.616 56.916 56.287 0.023 0.000 0.973 83 K CB -0.152 32.362 32.500 0.024 0.000 0.766 83 K HN 0.463 nan 8.250 nan 0.000 0.466 84 L N 0.393 121.634 121.223 0.030 0.000 2.162 84 L HA 0.030 4.370 4.340 -0.001 0.000 0.205 84 L C 2.356 179.271 176.870 0.076 0.000 1.086 84 L CA 0.787 55.656 54.840 0.048 0.000 0.778 84 L CB -0.321 41.754 42.059 0.028 0.000 0.928 84 L HN 0.095 nan 8.230 nan 0.000 0.446 85 K N 0.702 121.131 120.400 0.047 0.000 2.044 85 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 85 K C -0.522 176.148 176.600 0.118 0.000 1.049 85 K CA 1.682 58.010 56.287 0.067 0.000 0.927 85 K CB -0.744 31.772 32.500 0.025 0.000 0.713 85 K HN 0.186 nan 8.250 nan 0.000 0.443 86 P HA -0.105 nan 4.420 nan 0.000 0.217 86 P C 1.495 178.851 177.300 0.093 0.000 1.150 86 P CA 0.927 64.073 63.100 0.077 0.000 0.832 86 P CB 0.002 31.731 31.700 0.048 0.000 0.787 87 V N -0.955 119.020 119.914 0.101 0.000 2.261 87 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 87 V C 2.440 178.623 176.094 0.148 0.000 1.047 87 V CA 1.826 64.191 62.300 0.108 0.000 1.015 87 V CB -1.593 30.288 31.823 0.097 0.000 0.642 87 V HN 0.001 nan 8.190 nan 0.000 0.446 88 Y N 1.418 121.752 120.300 0.057 0.000 2.128 88 Y HA -0.283 4.266 4.550 -0.002 0.000 0.284 88 Y C 2.438 178.371 175.900 0.056 0.000 1.154 88 Y CA 2.154 60.291 58.100 0.061 0.000 1.149 88 Y CB -0.355 38.131 38.460 0.043 0.000 0.976 88 Y HN 0.296 nan 8.280 nan 0.000 0.505 89 D N -0.737 119.791 120.400 0.215 0.000 2.182 89 D HA -0.185 4.454 4.640 -0.001 0.000 0.201 89 D C 2.393 178.720 176.300 0.043 0.000 0.986 89 D CA 1.676 55.751 54.000 0.125 0.000 0.847 89 D CB -0.467 40.405 40.800 0.120 0.000 0.942 89 D HN 0.493 nan 8.370 nan 0.000 0.467 90 S N -0.674 115.056 115.700 0.050 0.000 2.489 90 S HA -0.002 4.467 4.470 -0.001 0.000 0.228 90 S C 1.026 175.658 174.600 0.053 0.000 0.995 90 S CA -0.034 58.195 58.200 0.049 0.000 0.934 90 S CB -0.113 63.121 63.200 0.057 0.000 0.771 90 S HN 0.096 nan 8.310 nan 0.000 0.522 91 L N 2.665 123.890 121.223 0.004 0.000 2.416 91 L HA 0.410 4.749 4.340 -0.001 0.000 0.262 91 L C 0.563 177.389 176.870 -0.073 0.000 1.093 91 L CA -1.032 53.813 54.840 0.008 0.000 0.801 91 L CB 0.572 42.610 42.059 -0.035 0.000 1.191 91 L HN 0.366 nan 8.230 nan 0.000 0.459 92 D N 0.781 121.140 120.400 -0.070 0.000 2.398 92 D HA 0.080 4.720 4.640 -0.001 0.000 0.247 92 D C 0.768 176.967 176.300 -0.168 0.000 1.227 92 D CA -0.132 53.804 54.000 -0.106 0.000 0.980 92 D CB 1.353 42.086 40.800 -0.111 0.000 1.106 92 D HN 0.570 nan 8.370 nan 0.000 0.493 93 A N 0.520 123.259 122.820 -0.135 0.000 1.933 93 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 93 A C 2.376 179.853 177.584 -0.179 0.000 1.175 93 A CA 1.526 53.490 52.037 -0.121 0.000 0.628 93 A CB -0.875 18.106 19.000 -0.032 0.000 0.814 93 A HN 0.438 nan 8.150 nan 0.000 0.444 94 V N -0.027 119.712 119.914 -0.292 0.000 2.307 94 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 94 V C 2.570 178.332 176.094 -0.554 0.000 1.045 94 V CA 2.175 64.130 62.300 -0.574 0.000 1.024 94 V CB -0.843 30.486 31.823 -0.823 0.000 0.651 94 V HN 0.532 nan 8.190 nan 0.000 0.449 95 R N -0.264 119.975 120.500 -0.436 0.000 2.152 95 R HA -0.094 4.246 4.340 -0.001 0.000 0.232 95 R C 2.502 178.635 176.300 -0.279 0.000 1.117 95 R CA 1.073 56.943 56.100 -0.383 0.000 0.981 95 R CB -0.349 29.824 30.300 -0.212 0.000 0.870 95 R HN 0.474 nan 8.270 nan 0.000 0.451 96 R N 0.523 120.867 120.500 -0.260 0.000 2.091 96 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 96 R C 2.362 178.609 176.300 -0.089 0.000 1.136 96 R CA 1.570 57.506 56.100 -0.274 0.000 0.959 96 R CB -0.402 29.604 30.300 -0.489 0.000 0.856 96 R HN 0.219 nan 8.270 nan 0.000 0.437 97 A N 1.026 123.768 122.820 -0.131 0.000 1.940 97 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 97 A C 2.339 179.839 177.584 -0.140 0.000 1.176 97 A CA 1.741 53.743 52.037 -0.058 0.000 0.631 97 A CB -0.610 18.436 19.000 0.077 0.000 0.814 97 A HN 0.428 nan 8.150 nan 0.000 0.446 98 A N -0.734 121.869 122.820 -0.361 0.000 1.933 98 A HA -0.007 4.313 4.320 -0.001 0.000 0.218 98 A C 2.105 179.510 177.584 -0.297 0.000 1.175 98 A CA 1.669 53.382 52.037 -0.539 0.000 0.628 98 A CB -0.513 17.671 19.000 -1.361 0.000 0.814 98 A HN 0.628 nan 8.150 nan 0.000 0.444 99 L N -0.101 121.085 121.223 -0.062 0.000 2.093 99 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 99 L C 2.164 179.107 176.870 0.120 0.000 1.085 99 L CA 1.456 56.429 54.840 0.222 0.000 0.755 99 L CB -0.384 41.876 42.059 0.336 0.000 0.904 99 L HN 0.430 nan 8.230 nan 0.000 0.435 100 I N -0.298 120.335 120.570 0.105 0.000 2.163 100 I HA -0.321 3.848 4.170 -0.001 0.000 0.243 100 I C 2.390 178.552 176.117 0.074 0.000 1.085 100 I CA 1.441 62.791 61.300 0.083 0.000 1.347 100 I CB -0.649 37.386 38.000 0.059 0.000 1.044 100 I HN 0.431 nan 8.210 nan 0.000 0.408 101 N N 1.387 120.106 118.700 0.033 0.000 2.061 101 N HA -0.219 4.521 4.740 -0.001 0.000 0.193 101 N C 1.959 177.539 175.510 0.117 0.000 1.030 101 N CA 1.888 54.976 53.050 0.063 0.000 0.856 101 N CB -0.144 38.370 38.487 0.045 0.000 1.023 101 N HN 0.288 nan 8.380 nan 0.000 0.424 102 M N -0.080 119.544 119.600 0.040 0.000 2.117 102 M HA -0.132 4.347 4.480 -0.001 0.000 0.262 102 M C 2.167 178.426 176.300 -0.069 0.000 1.065 102 M CA 1.038 56.279 55.300 -0.099 0.000 1.114 102 M CB -0.057 32.377 32.600 -0.277 0.000 1.361 102 M HN -0.034 nan 8.290 nan 0.000 0.408 103 V N -0.363 119.552 119.914 0.002 0.000 2.427 103 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 103 V C 2.050 178.189 176.094 0.076 0.000 1.051 103 V CA 1.725 64.032 62.300 0.012 0.000 1.048 103 V CB -0.745 31.088 31.823 0.017 0.000 0.666 103 V HN 0.379 nan 8.190 nan 0.000 0.456 104 F N 0.597 120.541 119.950 -0.010 0.000 2.134 104 F HA -0.244 4.282 4.527 -0.001 0.000 0.299 104 F C 2.565 178.388 175.800 0.038 0.000 1.097 104 F CA 2.370 60.385 58.000 0.025 0.000 1.264 104 F CB -0.070 38.964 39.000 0.056 0.000 1.001 104 F HN 0.131 nan 8.300 nan 0.000 0.479 105 Q N -0.034 119.934 119.800 0.281 0.000 2.096 105 Q HA -0.133 4.207 4.340 -0.001 0.000 0.197 105 Q C 1.921 177.967 176.000 0.077 0.000 0.964 105 Q CA 1.657 57.583 55.803 0.205 0.000 0.838 105 Q CB -0.009 28.882 28.738 0.255 0.000 0.906 105 Q HN 0.624 nan 8.270 nan 0.000 0.444 106 M N -2.599 117.007 119.600 0.010 0.000 2.306 106 M HA 0.405 4.885 4.480 -0.001 0.000 0.292 106 M C 0.380 176.666 176.300 -0.023 0.000 1.018 106 M CA 0.511 55.806 55.300 -0.009 0.000 1.007 106 M CB 1.438 34.012 32.600 -0.044 0.000 1.510 106 M HN 0.075 nan 8.290 nan 0.000 0.537 107 G N 2.070 110.846 108.800 -0.041 0.000 2.712 107 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.686 107 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.686 107 G C -0.080 174.799 174.900 -0.034 0.000 1.321 107 G CA 0.068 45.141 45.100 -0.044 0.000 0.813 107 G HN 0.571 nan 8.290 nan 0.000 0.599 108 E N -0.351 119.831 120.200 -0.031 0.000 2.085 108 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 108 E C 2.473 179.069 176.600 -0.007 0.000 0.994 108 E CA 2.111 58.498 56.400 -0.022 0.000 0.801 108 E CB -0.206 29.479 29.700 -0.025 0.000 0.743 108 E HN 0.635 nan 8.360 nan 0.000 0.453 109 T N -0.069 114.483 114.554 -0.002 0.000 2.708 109 T HA -0.127 4.223 4.350 -0.001 0.000 0.266 109 T C 1.715 176.440 174.700 0.040 0.000 1.037 109 T CA 1.300 63.408 62.100 0.014 0.000 1.146 109 T CB -0.699 68.174 68.868 0.007 0.000 0.865 109 T HN 0.417 nan 8.240 nan 0.000 0.435 110 G N 1.196 110.022 108.800 0.043 0.000 2.459 110 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.217 110 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.217 110 G C 1.712 176.709 174.900 0.161 0.000 1.183 110 G CA 1.028 46.188 45.100 0.098 0.000 0.776 110 G HN 0.440 nan 8.290 nan 0.000 0.552 111 V N 1.671 121.596 119.914 0.018 0.000 2.407 111 V HA -0.123 3.997 4.120 -0.001 0.000 0.248 111 V C 3.283 179.420 176.094 0.072 0.000 1.055 111 V CA 1.854 64.107 62.300 -0.079 0.000 1.049 111 V CB -0.853 30.856 31.823 -0.189 0.000 0.662 111 V HN 0.479 nan 8.190 nan 0.000 0.455 112 A N 0.589 123.450 122.820 0.067 0.000 2.070 112 A HA -0.024 4.295 4.320 -0.001 0.000 0.220 112 A C 2.275 179.921 177.584 0.104 0.000 1.159 112 A CA 1.526 53.604 52.037 0.068 0.000 0.656 112 A CB -0.820 18.202 19.000 0.036 0.000 0.800 112 A HN 0.553 nan 8.150 nan 0.000 0.453 113 G N -1.860 107.034 108.800 0.157 0.000 2.650 113 G HA2 0.076 4.036 3.960 -0.001 0.000 0.214 113 G HA3 0.076 4.036 3.960 -0.001 0.000 0.214 113 G C 0.519 175.493 174.900 0.123 0.000 1.136 113 G CA -0.038 45.136 45.100 0.122 0.000 0.789 113 G HN 0.461 nan 8.290 nan 0.000 0.536 114 F N 2.106 122.039 119.950 -0.029 0.000 2.733 114 F HA 0.175 4.701 4.527 -0.002 0.000 0.344 114 F C 1.988 177.770 175.800 -0.030 0.000 1.179 114 F CA -0.534 57.449 58.000 -0.029 0.000 1.316 114 F CB 0.020 38.989 39.000 -0.051 0.000 1.577 114 F HN -0.051 nan 8.300 nan 0.000 0.591 115 T N -0.375 114.229 114.554 0.084 0.000 2.624 115 T HA -0.272 4.077 4.350 -0.001 0.000 0.268 115 T C 1.968 176.687 174.700 0.032 0.000 1.041 115 T CA 1.819 63.946 62.100 0.045 0.000 1.159 115 T CB -0.119 68.757 68.868 0.013 0.000 0.863 115 T HN 0.400 nan 8.240 nan 0.000 0.434 116 N N 1.019 119.730 118.700 0.018 0.000 2.142 116 N HA -0.028 4.712 4.740 -0.001 0.000 0.186 116 N C 2.209 177.728 175.510 0.015 0.000 1.023 116 N CA 1.124 54.178 53.050 0.007 0.000 0.852 116 N CB -0.585 37.897 38.487 -0.009 0.000 0.998 116 N HN 0.304 nan 8.380 nan 0.000 0.424 117 S N 1.422 117.155 115.700 0.055 0.000 2.382 117 S HA 0.031 4.501 4.470 -0.001 0.000 0.228 117 S C 2.186 176.776 174.600 -0.016 0.000 1.027 117 S CA 0.586 58.812 58.200 0.042 0.000 0.991 117 S CB -0.266 63.016 63.200 0.136 0.000 0.823 117 S HN 0.231 nan 8.310 nan 0.000 0.469 118 L N 1.054 122.284 121.223 0.011 0.000 2.046 118 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 118 L C 2.743 179.600 176.870 -0.022 0.000 1.077 118 L CA 1.274 56.105 54.840 -0.016 0.000 0.747 118 L CB -0.439 41.631 42.059 0.018 0.000 0.896 118 L HN 0.243 nan 8.230 nan 0.000 0.432 119 R N 0.293 120.783 120.500 -0.017 0.000 2.092 119 R HA -0.150 4.190 4.340 -0.001 0.000 0.231 119 R C 2.295 178.560 176.300 -0.059 0.000 1.119 119 R CA 1.436 57.518 56.100 -0.030 0.000 0.970 119 R CB -0.126 30.160 30.300 -0.024 0.000 0.864 119 R HN 0.291 nan 8.270 nan 0.000 0.440 120 M N 0.308 119.871 119.600 -0.061 0.000 2.229 120 M HA -0.131 4.348 4.480 -0.001 0.000 0.264 120 M C 2.102 178.316 176.300 -0.142 0.000 1.063 120 M CA 1.376 56.618 55.300 -0.096 0.000 1.114 120 M CB -0.049 32.508 32.600 -0.072 0.000 1.387 120 M HN 0.167 nan 8.290 nan 0.000 0.420 121 L N -0.487 120.680 121.223 -0.093 0.000 2.056 121 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 121 L C 2.627 179.460 176.870 -0.063 0.000 1.078 121 L CA 1.291 56.111 54.840 -0.033 0.000 0.749 121 L CB -0.641 41.398 42.059 -0.032 0.000 0.901 121 L HN 0.365 nan 8.230 nan 0.000 0.433 122 Q N 0.102 119.871 119.800 -0.051 0.000 2.135 122 Q HA -0.263 4.076 4.340 -0.001 0.000 0.204 122 Q C 2.063 177.998 176.000 -0.109 0.000 0.981 122 Q CA 1.624 57.402 55.803 -0.041 0.000 0.856 122 Q CB 0.052 28.778 28.738 -0.020 0.000 0.902 122 Q HN 0.524 nan 8.270 nan 0.000 0.425 123 Q N -0.153 119.547 119.800 -0.166 0.000 2.472 123 Q HA -0.024 4.316 4.340 -0.001 0.000 0.208 123 Q C -0.368 175.407 176.000 -0.375 0.000 0.958 123 Q CA 0.425 56.103 55.803 -0.209 0.000 0.932 123 Q CB 0.334 28.969 28.738 -0.171 0.000 1.007 123 Q HN 0.242 nan 8.270 nan 0.000 0.508 124 K N 0.279 120.296 120.400 -0.638 0.000 3.117 124 K HA -0.197 4.123 4.320 -0.001 0.000 0.269 124 K C -0.691 175.110 176.600 -1.333 0.000 1.098 124 K CA 0.516 55.965 56.287 -1.396 0.000 0.785 124 K CB -1.317 30.669 32.500 -0.857 0.000 1.242 124 K HN 0.239 nan 8.250 nan 0.000 0.491 125 R N 0.356 120.379 120.500 -0.795 0.000 3.070 125 R HA 0.109 4.448 4.340 -0.001 0.000 0.252 125 R C 0.681 176.828 176.300 -0.256 0.000 1.370 125 R CA -0.399 55.434 56.100 -0.446 0.000 1.482 125 R CB -0.128 30.026 30.300 -0.244 0.000 1.220 125 R HN 0.281 nan 8.270 nan 0.000 0.622 126 W N 0.850 122.149 121.300 -0.003 0.000 2.317 126 W HA -0.215 4.445 4.660 0.000 0.000 0.318 126 W C 1.196 177.723 176.519 0.014 0.000 1.227 126 W CA 0.607 57.958 57.345 0.011 0.000 1.269 126 W CB -0.120 29.357 29.460 0.028 0.000 1.155 126 W HN 0.364 nan 8.180 nan 0.000 0.484 127 D N 0.167 120.689 120.400 0.203 0.000 2.144 127 D HA -0.154 4.486 4.640 -0.001 0.000 0.200 127 D C 1.821 178.164 176.300 0.071 0.000 0.978 127 D CA 1.659 55.731 54.000 0.120 0.000 0.833 127 D CB -0.566 40.284 40.800 0.084 0.000 0.961 127 D HN 0.341 nan 8.370 nan 0.000 0.470 128 E N 0.704 120.925 120.200 0.035 0.000 2.072 128 E HA -0.059 4.291 4.350 -0.001 0.000 0.191 128 E C 2.111 178.723 176.600 0.020 0.000 0.985 128 E CA 0.980 57.385 56.400 0.009 0.000 0.801 128 E CB -0.117 29.569 29.700 -0.023 0.000 0.750 128 E HN 0.215 nan 8.360 nan 0.000 0.452 129 A N 1.785 124.624 122.820 0.032 0.000 1.933 129 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 129 A C 2.447 180.073 177.584 0.070 0.000 1.175 129 A CA 1.584 53.642 52.037 0.035 0.000 0.628 129 A CB -0.677 18.341 19.000 0.031 0.000 0.814 129 A HN 0.285 nan 8.150 nan 0.000 0.444 130 A N -0.543 122.341 122.820 0.107 0.000 1.908 130 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 130 A C 2.243 179.860 177.584 0.055 0.000 1.181 130 A CA 1.859 53.967 52.037 0.118 0.000 0.627 130 A CB -0.940 18.136 19.000 0.127 0.000 0.818 130 A HN 0.380 nan 8.150 nan 0.000 0.445 131 V N 1.069 120.999 119.914 0.028 0.000 2.295 131 V HA -0.265 3.855 4.120 -0.001 0.000 0.246 131 V C 2.531 178.615 176.094 -0.017 0.000 1.049 131 V CA 2.165 64.456 62.300 -0.016 0.000 1.024 131 V CB -0.889 30.927 31.823 -0.012 0.000 0.648 131 V HN 0.755 nan 8.190 nan 0.000 0.447 132 N N 0.139 118.849 118.700 0.018 0.000 2.166 132 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 132 N C 1.896 177.464 175.510 0.098 0.000 1.019 132 N CA 1.402 54.472 53.050 0.034 0.000 0.856 132 N CB -0.084 38.423 38.487 0.034 0.000 0.993 132 N HN 0.429 nan 8.380 nan 0.000 0.426 133 L N 0.793 122.115 121.223 0.166 0.000 2.131 133 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 133 L C 2.473 179.544 176.870 0.335 0.000 1.092 133 L CA 1.134 56.192 54.840 0.363 0.000 0.759 133 L CB -0.349 41.945 42.059 0.391 0.000 0.903 133 L HN 0.176 nan 8.230 nan 0.000 0.435 134 A N -0.508 122.319 122.820 0.011 0.000 2.119 134 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 134 A C 1.288 178.724 177.584 -0.248 0.000 1.153 134 A CA 0.765 52.538 52.037 -0.440 0.000 0.692 134 A CB -0.232 18.223 19.000 -0.908 0.000 0.799 134 A HN 0.257 nan 8.150 nan 0.000 0.458 135 K N 1.721 122.093 120.400 -0.047 0.000 2.333 135 K HA 0.271 4.591 4.320 -0.001 0.000 0.241 135 K C -0.676 175.958 176.600 0.057 0.000 1.193 135 K CA 0.160 56.446 56.287 -0.001 0.000 1.142 135 K CB 0.033 32.521 32.500 -0.019 0.000 1.731 135 K HN 0.489 nan 8.250 nan 0.000 0.344 136 S N -1.058 114.737 115.700 0.157 0.000 2.570 136 S HA 0.296 4.766 4.470 -0.001 0.000 0.270 136 S C 0.504 175.257 174.600 0.256 0.000 1.149 136 S CA -1.173 57.144 58.200 0.196 0.000 0.837 136 S CB 1.954 65.407 63.200 0.422 0.000 1.124 136 S HN 0.484 nan 8.310 nan 0.000 0.465 137 R N -0.211 120.415 120.500 0.210 0.000 2.096 137 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 137 R C 1.838 178.317 176.300 0.299 0.000 1.127 137 R CA 1.987 58.211 56.100 0.207 0.000 0.968 137 R CB -0.438 29.961 30.300 0.165 0.000 0.861 137 R HN 0.794 nan 8.270 nan 0.000 0.440 138 W N 0.652 122.081 121.300 0.215 0.000 2.301 138 W HA -0.332 4.328 4.660 0.000 0.000 0.325 138 W C 1.870 178.512 176.519 0.206 0.000 1.250 138 W CA 2.054 59.540 57.345 0.235 0.000 1.261 138 W CB -1.091 28.581 29.460 0.353 0.000 1.157 138 W HN 0.198 nan 8.180 nan 0.000 0.473 139 Y N 1.555 121.875 120.300 0.033 0.000 2.181 139 Y HA -0.253 4.296 4.550 -0.000 0.000 0.288 139 Y C 2.198 178.017 175.900 -0.135 0.000 1.146 139 Y CA 2.742 60.686 58.100 -0.260 0.000 1.164 139 Y CB -0.969 37.446 38.460 -0.075 0.000 0.982 139 Y HN 0.060 nan 8.280 nan 0.000 0.515 140 N N -0.646 118.111 118.700 0.095 0.000 2.188 140 N HA -0.178 4.562 4.740 -0.001 0.000 0.184 140 N C 1.712 177.181 175.510 -0.068 0.000 1.018 140 N CA 1.433 54.489 53.050 0.011 0.000 0.858 140 N CB -0.098 38.448 38.487 0.098 0.000 0.989 140 N HN 0.347 nan 8.380 nan 0.000 0.426 141 Q N -0.370 119.415 119.800 -0.025 0.000 2.096 141 Q HA 0.024 4.363 4.340 -0.001 0.000 0.197 141 Q C 0.544 176.493 176.000 -0.085 0.000 0.964 141 Q CA 1.197 56.985 55.803 -0.024 0.000 0.838 141 Q CB -0.241 28.526 28.738 0.048 0.000 0.906 141 Q HN 0.447 nan 8.270 nan 0.000 0.444 142 T N -1.585 112.874 114.554 -0.157 0.000 3.466 142 T HA 0.291 4.641 4.350 -0.001 0.000 0.297 142 T C -2.294 172.178 174.700 -0.380 0.000 1.640 142 T CA -1.578 60.406 62.100 -0.194 0.000 1.631 142 T CB 1.265 70.086 68.868 -0.078 0.000 0.928 142 T HN -0.084 nan 8.240 nan 0.000 0.688 143 P HA -0.089 nan 4.420 nan 0.000 0.217 143 P C 1.214 178.244 177.300 -0.451 0.000 1.150 143 P CA 1.063 63.769 63.100 -0.657 0.000 0.832 143 P CB 0.212 31.556 31.700 -0.594 0.000 0.787 144 N N -0.281 118.252 118.700 -0.277 0.000 2.216 144 N HA -0.113 4.627 4.740 -0.001 0.000 0.183 144 N C 2.007 177.410 175.510 -0.178 0.000 1.017 144 N CA 0.825 53.756 53.050 -0.197 0.000 0.861 144 N CB -0.601 37.805 38.487 -0.136 0.000 0.986 144 N HN 0.223 nan 8.380 nan 0.000 0.428 145 R N 0.918 121.321 120.500 -0.161 0.000 2.073 145 R HA 0.065 4.405 4.340 -0.001 0.000 0.229 145 R C 2.025 178.258 176.300 -0.112 0.000 1.120 145 R CA 1.166 57.223 56.100 -0.072 0.000 0.967 145 R CB -0.176 30.144 30.300 0.034 0.000 0.862 145 R HN 0.104 nan 8.270 nan 0.000 0.436 146 A N 1.528 124.120 122.820 -0.380 0.000 1.883 146 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 146 A C 2.050 179.483 177.584 -0.251 0.000 1.186 146 A CA 1.775 53.376 52.037 -0.727 0.000 0.624 146 A CB -0.444 17.707 19.000 -1.414 0.000 0.822 146 A HN 0.368 nan 8.150 nan 0.000 0.444 147 K N -0.767 119.536 120.400 -0.160 0.000 2.103 147 K HA -0.148 4.172 4.320 -0.001 0.000 0.207 147 K C 2.359 178.953 176.600 -0.011 0.000 1.048 147 K CA 1.541 57.825 56.287 -0.005 0.000 0.930 147 K CB -0.180 32.299 32.500 -0.035 0.000 0.716 147 K HN 0.416 nan 8.250 nan 0.000 0.444 148 R N 0.200 120.653 120.500 -0.078 0.000 2.073 148 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 148 R C 2.297 178.630 176.300 0.055 0.000 1.134 148 R CA 1.346 57.364 56.100 -0.137 0.000 0.952 148 R CB -0.429 29.633 30.300 -0.397 0.000 0.850 148 R HN 0.030 nan 8.270 nan 0.000 0.433 149 V N 1.487 121.504 119.914 0.171 0.000 2.295 149 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 149 V C 2.304 178.543 176.094 0.241 0.000 1.049 149 V CA 1.714 64.164 62.300 0.250 0.000 1.024 149 V CB -0.396 31.703 31.823 0.459 0.000 0.648 149 V HN 0.259 nan 8.190 nan 0.000 0.447 150 I N 0.130 120.891 120.570 0.319 0.000 2.163 150 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 150 I C 2.553 178.803 176.117 0.221 0.000 1.085 150 I CA 2.077 63.585 61.300 0.346 0.000 1.347 150 I CB -0.742 37.419 38.000 0.269 0.000 1.044 150 I HN 0.320 nan 8.210 nan 0.000 0.408 151 T N -0.108 114.517 114.554 0.119 0.000 2.788 151 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 151 T C 1.877 176.586 174.700 0.015 0.000 1.044 151 T CA 1.984 64.119 62.100 0.059 0.000 1.139 151 T CB -0.413 68.468 68.868 0.021 0.000 0.867 151 T HN 0.400 nan 8.240 nan 0.000 0.454 152 T N 1.524 116.074 114.554 -0.007 0.000 2.720 152 T HA -0.034 4.316 4.350 -0.001 0.000 0.268 152 T C 1.594 176.159 174.700 -0.226 0.000 1.037 152 T CA 1.122 63.127 62.100 -0.158 0.000 1.144 152 T CB -0.557 68.195 68.868 -0.194 0.000 0.864 152 T HN 0.403 nan 8.240 nan 0.000 0.444 153 F N 0.813 120.702 119.950 -0.101 0.000 2.186 153 F HA 0.038 4.565 4.527 0.000 0.000 0.299 153 F C 2.813 178.472 175.800 -0.235 0.000 1.090 153 F CA 0.670 58.575 58.000 -0.158 0.000 1.307 153 F CB -0.091 38.923 39.000 0.023 0.000 1.019 153 F HN -0.052 nan 8.300 nan 0.000 0.489 154 R N 0.074 120.633 120.500 0.099 0.000 2.073 154 R HA -0.155 4.185 4.340 -0.001 0.000 0.234 154 R C 2.312 178.544 176.300 -0.113 0.000 1.134 154 R CA 2.068 58.209 56.100 0.069 0.000 0.952 154 R CB -0.472 29.889 30.300 0.102 0.000 0.850 154 R HN 0.349 nan 8.270 nan 0.000 0.433 155 T N -4.214 110.252 114.554 -0.148 0.000 3.044 155 T HA 0.138 4.488 4.350 -0.001 0.000 0.255 155 T C 1.276 175.801 174.700 -0.292 0.000 1.073 155 T CA 0.681 62.675 62.100 -0.178 0.000 1.125 155 T CB 0.516 69.325 68.868 -0.098 0.000 0.908 155 T HN 0.399 nan 8.240 nan 0.000 0.480 156 G N 1.782 110.348 108.800 -0.389 0.000 2.198 156 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.260 156 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.260 156 G C 0.229 174.895 174.900 -0.391 0.000 1.025 156 G CA 0.859 45.693 45.100 -0.444 0.000 0.769 156 G HN 1.264 nan 8.290 nan 0.000 0.507 157 T N -4.956 109.391 114.554 -0.344 0.000 2.831 157 T HA 0.607 4.956 4.350 -0.001 0.000 0.287 157 T C 0.344 174.859 174.700 -0.308 0.000 1.070 157 T CA -0.465 61.460 62.100 -0.291 0.000 1.010 157 T CB 1.283 70.090 68.868 -0.101 0.000 1.264 157 T HN 0.290 nan 8.240 nan 0.000 0.532 158 W N 0.236 121.537 121.300 0.001 0.000 3.239 158 W HA 0.262 4.922 4.660 -0.000 0.000 0.368 158 W C 0.885 177.466 176.519 0.104 0.000 1.154 158 W CA -0.537 56.844 57.345 0.060 0.000 1.860 158 W CB 0.138 29.613 29.460 0.025 0.000 1.094 158 W HN 0.706 nan 8.180 nan 0.000 0.643 159 D N 0.909 121.433 120.400 0.207 0.000 2.158 159 D HA -0.226 4.413 4.640 -0.001 0.000 0.197 159 D C 2.192 178.562 176.300 0.116 0.000 0.995 159 D CA 1.733 55.817 54.000 0.140 0.000 0.846 159 D CB -0.596 40.243 40.800 0.065 0.000 0.941 159 D HN 0.208 nan 8.370 nan 0.000 0.456 160 A N -0.554 122.325 122.820 0.098 0.000 2.172 160 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 160 A C 1.321 178.799 177.584 -0.176 0.000 1.154 160 A CA 0.755 52.752 52.037 -0.067 0.000 0.701 160 A CB -0.544 18.358 19.000 -0.163 0.000 0.789 160 A HN 0.296 nan 8.150 nan 0.000 0.465 161 Y N -0.482 119.882 120.300 0.106 0.000 2.467 161 Y HA 0.239 4.789 4.550 -0.001 0.000 0.250 161 Y C 0.956 176.889 175.900 0.055 0.000 1.155 161 Y CA -0.088 58.065 58.100 0.088 0.000 1.249 161 Y CB 0.361 38.896 38.460 0.124 0.000 1.146 161 Y HN 0.126 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.507 120.400 0.178 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.351 56.287 0.107 0.000 0.838 162 K CB 0.000 32.562 32.500 0.103 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543