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 3huq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPDRAKRVI 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 0.000 175.820 176.300 -0.800 0.000 1.140 1 M CA 0.000 54.768 55.300 -0.886 0.000 0.988 1 M CB 0.000 31.589 32.600 -1.685 0.000 1.302 2 N N 2.039 120.359 118.700 -0.634 0.000 3.039 2 N HA 0.495 5.238 4.740 0.005 0.000 0.257 2 N C -0.115 175.271 175.510 -0.208 0.000 1.497 2 N CA -0.787 52.113 53.050 -0.250 0.000 0.861 2 N CB 0.275 38.738 38.487 -0.039 0.000 1.479 2 N HN 0.543 nan 8.380 nan 0.000 0.547 3 I N -0.355 120.181 120.570 -0.058 0.000 2.264 3 I HA 0.022 4.195 4.170 0.005 0.000 0.248 3 I C 1.063 177.017 176.117 -0.272 0.000 1.111 3 I CA 1.359 62.556 61.300 -0.171 0.000 1.382 3 I CB -0.525 37.325 38.000 -0.250 0.000 1.060 3 I HN 0.596 nan 8.210 nan 0.000 0.418 4 F N 0.988 120.864 119.950 -0.122 0.000 2.113 4 F HA -0.149 4.381 4.527 0.005 0.000 0.297 4 F C 2.486 178.336 175.800 0.083 0.000 1.103 4 F CA 1.775 59.757 58.000 -0.030 0.000 1.248 4 F CB -0.754 38.203 39.000 -0.073 0.000 0.999 4 F HN 0.104 nan 8.300 nan 0.000 0.475 5 E N -0.097 120.163 120.200 0.101 0.000 2.110 5 E HA -0.256 4.097 4.350 0.005 0.000 0.193 5 E C 2.198 178.734 176.600 -0.108 0.000 0.988 5 E CA 1.327 57.712 56.400 -0.024 0.000 0.804 5 E CB -0.315 29.301 29.700 -0.141 0.000 0.745 5 E HN 0.441 nan 8.360 nan 0.000 0.458 6 M N 0.764 120.215 119.600 -0.248 0.000 2.067 6 M HA -0.169 4.314 4.480 0.005 0.000 0.260 6 M C 2.164 178.373 176.300 -0.153 0.000 1.069 6 M CA 1.510 56.582 55.300 -0.380 0.000 1.117 6 M CB 0.001 32.311 32.600 -0.483 0.000 1.334 6 M HN 0.120 nan 8.290 nan 0.000 0.407 7 L N -0.179 120.986 121.223 -0.097 0.000 2.141 7 L HA -0.191 4.153 4.340 0.005 0.000 0.209 7 L C 2.622 179.434 176.870 -0.097 0.000 1.094 7 L CA 0.900 55.684 54.840 -0.094 0.000 0.763 7 L CB -0.578 41.368 42.059 -0.187 0.000 0.908 7 L HN 0.334 nan 8.230 nan 0.000 0.437 8 R N 0.928 121.403 120.500 -0.041 0.000 2.096 8 R HA -0.155 4.189 4.340 0.005 0.000 0.235 8 R C 1.979 178.240 176.300 -0.066 0.000 1.127 8 R CA 1.709 57.725 56.100 -0.141 0.000 0.968 8 R CB -0.597 29.679 30.300 -0.041 0.000 0.861 8 R HN 0.279 nan 8.270 nan 0.000 0.440 9 I N 0.433 121.007 120.570 0.006 0.000 2.202 9 I HA -0.243 3.930 4.170 0.005 0.000 0.242 9 I C 1.454 177.614 176.117 0.071 0.000 1.091 9 I CA 1.632 62.970 61.300 0.062 0.000 1.368 9 I CB -0.301 37.804 38.000 0.175 0.000 1.058 9 I HN 0.183 nan 8.210 nan 0.000 0.410 10 D N 0.297 120.760 120.400 0.105 0.000 2.183 10 D HA -0.119 4.524 4.640 0.005 0.000 0.203 10 D C 2.043 178.385 176.300 0.070 0.000 0.969 10 D CA 1.010 55.079 54.000 0.115 0.000 0.842 10 D CB -0.039 40.863 40.800 0.171 0.000 0.957 10 D HN 0.334 nan 8.370 nan 0.000 0.484 11 E N -0.039 120.174 120.200 0.021 0.000 2.389 11 E HA 0.225 4.578 4.350 0.005 0.000 0.199 11 E C 1.330 177.932 176.600 0.003 0.000 0.978 11 E CA 0.414 56.841 56.400 0.046 0.000 0.912 11 E CB 0.776 30.496 29.700 0.034 0.000 0.907 11 E HN 0.179 nan 8.360 nan 0.000 0.494 12 G N 1.620 110.387 108.800 -0.056 0.000 2.796 12 G HA2 -0.221 3.742 3.960 0.005 0.000 0.226 12 G HA3 -0.221 3.742 3.960 0.005 0.000 0.226 12 G C -0.931 173.903 174.900 -0.110 0.000 1.381 12 G CA -0.121 44.928 45.100 -0.086 0.000 0.867 12 G HN 0.184 nan 8.290 nan 0.000 0.552 13 L N -0.088 121.069 121.223 -0.111 0.000 2.482 13 L HA 0.853 5.197 4.340 0.005 0.000 0.269 13 L C -0.147 176.668 176.870 -0.092 0.000 0.967 13 L CA -0.616 54.172 54.840 -0.086 0.000 0.851 13 L CB 1.617 43.630 42.059 -0.075 0.000 1.242 13 L HN 0.805 nan 8.230 nan 0.000 0.404 14 R N 5.267 125.730 120.500 -0.061 0.000 2.575 14 R HA 0.510 4.853 4.340 0.005 0.000 0.293 14 R C 0.021 176.365 176.300 0.073 0.000 0.983 14 R CA -0.725 55.338 56.100 -0.063 0.000 0.887 14 R CB 1.989 32.108 30.300 -0.302 0.000 1.184 14 R HN 0.704 nan 8.270 nan 0.000 0.445 15 L N 1.355 122.610 121.223 0.054 0.000 2.567 15 L HA 0.211 4.554 4.340 0.005 0.000 0.225 15 L C 0.187 177.110 176.870 0.088 0.000 1.119 15 L CA 0.724 55.604 54.840 0.067 0.000 0.871 15 L CB -0.024 42.056 42.059 0.035 0.000 1.036 15 L HN 0.342 nan 8.230 nan 0.000 0.459 16 K N 0.589 121.057 120.400 0.114 0.000 2.203 16 K HA 0.476 4.800 4.320 0.005 0.000 0.251 16 K C -0.312 176.414 176.600 0.210 0.000 0.944 16 K CA -0.909 55.451 56.287 0.122 0.000 0.829 16 K CB 2.602 35.157 32.500 0.093 0.000 1.125 16 K HN -0.108 nan 8.250 nan 0.000 0.430 17 I N 3.563 124.223 120.570 0.151 0.000 2.821 17 I HA -0.149 4.024 4.170 0.005 0.000 0.294 17 I C -0.134 176.142 176.117 0.266 0.000 1.210 17 I CA 0.587 61.978 61.300 0.153 0.000 1.430 17 I CB -0.425 37.598 38.000 0.038 0.000 1.356 17 I HN 0.557 nan 8.210 nan 0.000 0.563 18 Y N 4.385 124.784 120.300 0.164 0.000 2.638 18 Y HA 0.656 5.210 4.550 0.006 0.000 0.339 18 Y C -1.023 174.981 175.900 0.174 0.000 1.084 18 Y CA -1.591 56.600 58.100 0.152 0.000 1.068 18 Y CB 0.954 39.467 38.460 0.089 0.000 1.294 18 Y HN 0.247 nan 8.280 nan 0.000 0.480 19 K N 2.359 122.856 120.400 0.161 0.000 2.183 19 K HA 0.186 4.509 4.320 0.005 0.000 0.274 19 K C -0.793 175.849 176.600 0.070 0.000 1.009 19 K CA -0.809 55.457 56.287 -0.036 0.000 0.888 19 K CB 0.930 33.369 32.500 -0.101 0.000 1.078 19 K HN 0.816 nan 8.250 nan 0.000 0.459 20 D N 0.783 121.154 120.400 -0.049 0.000 2.356 20 D HA -0.090 4.553 4.640 0.005 0.000 0.258 20 D C 1.149 177.469 176.300 0.034 0.000 1.279 20 D CA -0.129 53.919 54.000 0.080 0.000 1.016 20 D CB 0.009 40.842 40.800 0.055 0.000 1.107 20 D HN 0.565 nan 8.370 nan 0.000 0.544 21 T N -3.285 111.300 114.554 0.052 0.000 2.929 21 T HA -0.121 4.232 4.350 0.005 0.000 0.271 21 T C 1.028 175.684 174.700 -0.074 0.000 1.085 21 T CA 0.845 62.951 62.100 0.009 0.000 1.125 21 T CB -0.219 68.673 68.868 0.040 0.000 0.874 21 T HN 0.387 nan 8.240 nan 0.000 0.494 22 E N 0.828 120.938 120.200 -0.151 0.000 2.474 22 E HA 0.265 4.618 4.350 0.005 0.000 0.195 22 E C 1.548 177.753 176.600 -0.659 0.000 1.039 22 E CA 0.489 56.671 56.400 -0.363 0.000 0.881 22 E CB 0.174 29.654 29.700 -0.366 0.000 0.970 22 E HN 0.731 nan 8.360 nan 0.000 0.486 23 G N 1.153 109.692 108.800 -0.434 0.000 2.141 23 G HA2 -0.291 3.672 3.960 0.005 0.000 0.242 23 G HA3 -0.291 3.672 3.960 0.005 0.000 0.242 23 G C -0.108 174.526 174.900 -0.444 0.000 0.982 23 G CA 0.004 44.858 45.100 -0.411 0.000 0.662 23 G HN 0.308 nan 8.290 nan 0.000 0.527 24 Y N -0.501 119.677 120.300 -0.203 0.000 2.342 24 Y HA 0.556 5.108 4.550 0.004 0.000 0.334 24 Y C 0.949 176.692 175.900 -0.261 0.000 1.067 24 Y CA -1.475 56.479 58.100 -0.244 0.000 1.128 24 Y CB 0.875 39.256 38.460 -0.131 0.000 1.200 24 Y HN 0.172 nan 8.280 nan 0.000 0.464 25 Y N 2.069 122.410 120.300 0.069 0.000 2.632 25 Y HA 0.109 4.661 4.550 0.003 0.000 0.329 25 Y C 0.527 176.341 175.900 -0.144 0.000 1.174 25 Y CA 0.439 58.504 58.100 -0.059 0.000 1.469 25 Y CB 0.376 38.823 38.460 -0.022 0.000 1.242 25 Y HN 0.533 nan 8.280 nan 0.000 0.540 26 T N 4.732 119.189 114.554 -0.161 0.000 2.843 26 T HA 0.659 5.012 4.350 0.005 0.000 0.302 26 T C -1.260 173.232 174.700 -0.346 0.000 1.232 26 T CA -0.721 61.177 62.100 -0.337 0.000 1.009 26 T CB 2.047 70.546 68.868 -0.614 0.000 1.254 26 T HN 0.546 nan 8.240 nan 0.000 0.504 27 I N -0.338 120.215 120.570 -0.027 0.000 3.093 27 I HA 0.590 4.763 4.170 0.005 0.000 0.308 27 I C 0.568 176.874 176.117 0.314 0.000 1.303 27 I CA 0.313 61.737 61.300 0.207 0.000 0.975 27 I CB 1.678 39.774 38.000 0.160 0.000 1.286 27 I HN 0.916 nan 8.210 nan 0.000 0.459 28 G N 4.290 113.267 108.800 0.295 0.000 2.536 28 G HA2 -0.268 3.695 3.960 0.005 0.000 0.280 28 G HA3 -0.268 3.695 3.960 0.005 0.000 0.280 28 G C -0.168 174.830 174.900 0.162 0.000 1.152 28 G CA 0.278 45.490 45.100 0.186 0.000 0.970 28 G HN 0.719 nan 8.290 nan 0.000 0.549 29 I N 2.688 123.310 120.570 0.086 0.000 2.448 29 I HA 0.479 4.652 4.170 0.005 0.000 0.284 29 I C 1.371 177.588 176.117 0.167 0.000 1.135 29 I CA 0.675 61.922 61.300 -0.087 0.000 1.207 29 I CB 0.257 37.851 38.000 -0.677 0.000 1.548 29 I HN 1.828 nan 8.210 nan 0.000 0.543 30 G N 2.789 111.772 108.800 0.306 0.000 2.221 30 G HA2 -0.344 3.619 3.960 0.005 0.000 0.265 30 G HA3 -0.344 3.619 3.960 0.005 0.000 0.265 30 G C 0.142 175.222 174.900 0.301 0.000 1.041 30 G CA 0.040 45.372 45.100 0.387 0.000 0.807 30 G HN 0.760 nan 8.290 nan 0.000 0.502 31 H N -0.348 118.828 119.070 0.177 0.000 3.004 31 H HA 0.508 5.067 4.556 0.005 0.000 0.267 31 H C 0.709 176.039 175.328 0.005 0.000 1.165 31 H CA -0.788 55.309 56.048 0.083 0.000 1.450 31 H CB 0.339 30.165 29.762 0.106 0.000 1.488 31 H HN 0.367 nan 8.280 nan 0.000 0.478 32 L N 5.655 126.630 121.223 -0.413 0.000 2.462 32 L HA 0.049 4.392 4.340 0.005 0.000 0.272 32 L C -0.086 176.571 176.870 -0.356 0.000 1.166 32 L CA 0.493 55.152 54.840 -0.302 0.000 0.880 32 L CB 0.272 42.180 42.059 -0.251 0.000 1.142 32 L HN 0.853 nan 8.230 nan 0.000 0.473 33 L N 3.083 124.236 121.223 -0.116 0.000 2.200 33 L HA 0.252 4.595 4.340 0.005 0.000 0.200 33 L C 0.832 177.681 176.870 -0.035 0.000 1.072 33 L CA 0.774 55.602 54.840 -0.019 0.000 0.787 33 L CB -0.053 42.045 42.059 0.067 0.000 0.957 33 L HN 0.800 nan 8.230 nan 0.000 0.459 34 T N -1.970 112.569 114.554 -0.025 0.000 2.827 34 T HA 0.192 4.546 4.350 0.005 0.000 0.328 34 T C -0.524 174.101 174.700 -0.126 0.000 1.598 34 T CA -0.653 61.413 62.100 -0.057 0.000 1.043 34 T CB 1.469 70.345 68.868 0.013 0.000 1.447 34 T HN -0.013 nan 8.240 nan 0.000 0.491 35 K N 1.028 121.261 120.400 -0.277 0.000 2.404 35 K HA 0.210 4.533 4.320 0.005 0.000 0.194 35 K C 0.827 177.347 176.600 -0.133 0.000 1.023 35 K CA -0.102 55.859 56.287 -0.543 0.000 1.094 35 K CB 0.357 32.348 32.500 -0.848 0.000 0.841 35 K HN 0.436 nan 8.250 nan 0.000 0.523 36 S N 2.392 118.084 115.700 -0.013 0.000 2.549 36 S HA 0.070 4.543 4.470 0.005 0.000 0.283 36 S C -1.512 173.192 174.600 0.172 0.000 1.320 36 S CA -1.343 56.901 58.200 0.072 0.000 1.058 36 S CB 0.677 63.918 63.200 0.069 0.000 0.882 36 S HN 0.057 nan 8.310 nan 0.000 0.498 37 P HA 0.074 nan 4.420 nan 0.000 0.245 37 P C -0.228 177.254 177.300 0.303 0.000 1.212 37 P CA 0.190 63.397 63.100 0.178 0.000 0.774 37 P CB -0.111 31.648 31.700 0.099 0.000 0.999 38 D N 0.600 121.138 120.400 0.231 0.000 2.339 38 D HA 0.032 4.675 4.640 0.005 0.000 0.241 38 D C 1.146 177.487 176.300 0.069 0.000 1.183 38 D CA -0.434 53.651 54.000 0.142 0.000 0.859 38 D CB 0.662 41.502 40.800 0.067 0.000 1.067 38 D HN -0.217 nan 8.370 nan 0.000 0.484 39 L N 5.260 126.448 121.223 -0.060 0.000 2.127 39 L HA -0.165 4.178 4.340 0.005 0.000 0.211 39 L C 1.491 178.198 176.870 -0.271 0.000 1.089 39 L CA 1.649 56.213 54.840 -0.460 0.000 0.757 39 L CB -0.531 41.313 42.059 -0.357 0.000 0.899 39 L HN 0.401 nan 8.230 nan 0.000 0.434 40 N N 0.068 118.695 118.700 -0.121 0.000 2.166 40 N HA -0.131 4.613 4.740 0.005 0.000 0.186 40 N C 1.841 177.311 175.510 -0.066 0.000 1.019 40 N CA 1.481 54.483 53.050 -0.079 0.000 0.856 40 N CB -0.398 38.065 38.487 -0.040 0.000 0.993 40 N HN 0.529 nan 8.380 nan 0.000 0.426 41 A N 1.099 123.891 122.820 -0.046 0.000 1.902 41 A HA 0.024 4.347 4.320 0.005 0.000 0.217 41 A C 2.393 179.957 177.584 -0.033 0.000 1.181 41 A CA 1.867 53.891 52.037 -0.021 0.000 0.623 41 A CB -0.765 18.241 19.000 0.010 0.000 0.818 41 A HN 0.313 nan 8.150 nan 0.000 0.443 42 A N -0.170 122.605 122.820 -0.075 0.000 1.902 42 A HA -0.166 4.157 4.320 0.005 0.000 0.217 42 A C 2.109 179.644 177.584 -0.083 0.000 1.181 42 A CA 1.837 53.823 52.037 -0.085 0.000 0.623 42 A CB -0.431 18.423 19.000 -0.243 0.000 0.818 42 A HN 0.543 nan 8.150 nan 0.000 0.443 43 K N -0.085 120.246 120.400 -0.116 0.000 2.097 43 K HA -0.073 4.250 4.320 0.005 0.000 0.206 43 K C 2.359 178.937 176.600 -0.037 0.000 1.049 43 K CA 1.447 57.689 56.287 -0.074 0.000 0.933 43 K CB -0.173 32.278 32.500 -0.081 0.000 0.717 43 K HN 0.434 nan 8.250 nan 0.000 0.442 44 S N 1.124 116.805 115.700 -0.033 0.000 2.356 44 S HA -0.122 4.351 4.470 0.005 0.000 0.223 44 S C 1.707 176.305 174.600 -0.004 0.000 1.032 44 S CA 1.097 59.288 58.200 -0.016 0.000 1.005 44 S CB -0.133 63.058 63.200 -0.014 0.000 0.867 44 S HN 0.261 nan 8.310 nan 0.000 0.449 45 E N 1.049 121.250 120.200 0.002 0.000 2.085 45 E HA -0.121 4.232 4.350 0.005 0.000 0.194 45 E C 2.114 178.737 176.600 0.039 0.000 0.994 45 E CA 0.644 57.058 56.400 0.024 0.000 0.801 45 E CB -0.559 29.159 29.700 0.030 0.000 0.743 45 E HN 0.341 nan 8.360 nan 0.000 0.453 46 L N 1.942 123.183 121.223 0.029 0.000 1.994 46 L HA -0.184 4.159 4.340 0.005 0.000 0.208 46 L C 1.555 178.429 176.870 0.007 0.000 1.071 46 L CA 1.994 56.850 54.840 0.027 0.000 0.745 46 L CB -0.609 41.460 42.059 0.016 0.000 0.892 46 L HN -0.083 nan 8.230 nan 0.000 0.431 47 D N -0.353 120.048 120.400 0.001 0.000 2.123 47 D HA -0.239 4.404 4.640 0.005 0.000 0.196 47 D C 2.146 178.445 176.300 -0.001 0.000 0.992 47 D CA 1.489 55.487 54.000 -0.003 0.000 0.833 47 D CB -0.119 40.677 40.800 -0.006 0.000 0.954 47 D HN 0.418 nan 8.370 nan 0.000 0.455 48 K N 0.562 120.964 120.400 0.004 0.000 2.057 48 K HA -0.073 4.250 4.320 0.005 0.000 0.207 48 K C 1.964 178.568 176.600 0.007 0.000 1.049 48 K CA 1.282 57.573 56.287 0.007 0.000 0.931 48 K CB -0.024 32.483 32.500 0.011 0.000 0.714 48 K HN 0.037 nan 8.250 nan 0.000 0.440 49 A N 0.896 123.722 122.820 0.009 0.000 1.930 49 A HA -0.070 4.253 4.320 0.005 0.000 0.217 49 A C 1.907 179.471 177.584 -0.033 0.000 1.175 49 A CA 1.111 53.142 52.037 -0.011 0.000 0.627 49 A CB -0.255 18.726 19.000 -0.031 0.000 0.815 49 A HN 0.301 nan 8.150 nan 0.000 0.443 50 I N -1.665 118.889 120.570 -0.026 0.000 3.035 50 I HA 0.131 4.304 4.170 0.005 0.000 0.271 50 I C 1.773 177.883 176.117 -0.012 0.000 1.190 50 I CA 1.323 62.609 61.300 -0.023 0.000 1.472 50 I CB -1.330 36.658 38.000 -0.020 0.000 1.116 50 I HN 0.506 nan 8.210 nan 0.000 0.443 51 G N 2.860 111.656 108.800 -0.008 0.000 2.137 51 G HA2 -0.259 3.704 3.960 0.005 0.000 0.237 51 G HA3 -0.259 3.704 3.960 0.005 0.000 0.237 51 G C 0.330 175.228 174.900 -0.004 0.000 1.002 51 G CA 0.463 45.560 45.100 -0.005 0.000 0.702 51 G HN 0.602 nan 8.290 nan 0.000 0.515 52 R N -1.720 118.777 120.500 -0.004 0.000 2.752 52 R HA 0.571 4.914 4.340 0.005 0.000 0.271 52 R C -0.956 175.341 176.300 -0.004 0.000 1.026 52 R CA -1.081 55.017 56.100 -0.004 0.000 0.901 52 R CB 0.418 30.716 30.300 -0.003 0.000 1.243 52 R HN 0.025 nan 8.270 nan 0.000 0.463 53 N N 0.861 119.559 118.700 -0.004 0.000 2.402 53 N HA 0.095 4.838 4.740 0.005 0.000 0.252 53 N C -0.202 175.305 175.510 -0.004 0.000 1.118 53 N CA -0.196 52.851 53.050 -0.005 0.000 0.945 53 N CB 0.739 39.223 38.487 -0.005 0.000 1.147 53 N HN 0.593 nan 8.380 nan 0.000 0.495 54 C N 1.926 121.223 119.300 -0.005 0.000 2.634 54 C HA 0.189 4.652 4.460 0.005 0.000 0.268 54 C C 1.269 176.258 174.990 -0.003 0.000 1.322 54 C CA -0.458 58.559 59.018 -0.002 0.000 1.737 54 C CB -1.646 26.094 27.740 0.000 0.000 1.976 54 C HN 0.844 nan 8.230 nan 0.000 0.547 55 N N 0.570 119.265 118.700 -0.008 0.000 2.699 55 N HA -0.216 4.527 4.740 0.005 0.000 0.256 55 N C 0.879 176.383 175.510 -0.010 0.000 0.993 55 N CA 0.441 53.484 53.050 -0.012 0.000 0.759 55 N CB -0.823 37.659 38.487 -0.008 0.000 0.906 55 N HN 0.841 nan 8.380 nan 0.000 0.541 56 G N -1.594 107.199 108.800 -0.012 0.000 2.162 56 G HA2 -0.273 3.690 3.960 0.005 0.000 0.260 56 G HA3 -0.273 3.690 3.960 0.005 0.000 0.260 56 G C -0.094 174.818 174.900 0.019 0.000 0.976 56 G CA 0.425 45.521 45.100 -0.007 0.000 0.655 56 G HN 0.540 nan 8.290 nan 0.000 0.533 57 V N 1.648 121.573 119.914 0.019 0.000 2.709 57 V HA 0.790 4.913 4.120 0.005 0.000 0.308 57 V C 0.407 176.515 176.094 0.024 0.000 1.062 57 V CA -0.420 61.897 62.300 0.028 0.000 0.901 57 V CB 1.978 33.815 31.823 0.022 0.000 1.003 57 V HN 0.749 nan 8.190 nan 0.000 0.425 58 I N 0.755 121.344 120.570 0.031 0.000 3.108 58 I HA 0.886 5.060 4.170 0.005 0.000 0.312 58 I C 0.210 176.341 176.117 0.024 0.000 1.095 58 I CA -0.649 60.666 61.300 0.024 0.000 1.000 58 I CB 2.562 40.577 38.000 0.025 0.000 1.229 58 I HN 0.659 nan 8.210 nan 0.000 0.454 59 T N -1.123 113.442 114.554 0.018 0.000 2.881 59 T HA 0.292 4.645 4.350 0.005 0.000 0.278 59 T C 0.776 175.488 174.700 0.021 0.000 0.982 59 T CA -0.505 61.604 62.100 0.016 0.000 0.989 59 T CB 1.802 70.677 68.868 0.011 0.000 1.058 59 T HN 0.897 nan 8.240 nan 0.000 0.529 60 K N 0.160 120.570 120.400 0.017 0.000 2.063 60 K HA -0.182 4.141 4.320 0.005 0.000 0.208 60 K C 1.437 178.054 176.600 0.028 0.000 1.048 60 K CA 1.896 58.195 56.287 0.020 0.000 0.928 60 K CB -0.340 32.167 32.500 0.012 0.000 0.713 60 K HN 0.611 nan 8.250 nan 0.000 0.442 61 D N 0.722 121.135 120.400 0.021 0.000 2.123 61 D HA -0.152 4.491 4.640 0.005 0.000 0.196 61 D C 1.716 178.034 176.300 0.030 0.000 0.992 61 D CA 1.277 55.290 54.000 0.022 0.000 0.833 61 D CB -0.075 40.731 40.800 0.011 0.000 0.954 61 D HN 0.381 nan 8.370 nan 0.000 0.455 62 E N 0.418 120.632 120.200 0.024 0.000 2.072 62 E HA -0.101 4.252 4.350 0.005 0.000 0.191 62 E C 2.113 178.733 176.600 0.033 0.000 0.985 62 E CA 0.949 57.360 56.400 0.020 0.000 0.801 62 E CB -0.060 29.646 29.700 0.009 0.000 0.750 62 E HN 0.199 nan 8.360 nan 0.000 0.452 63 A N 1.464 124.312 122.820 0.047 0.000 1.908 63 A HA -0.263 4.061 4.320 0.005 0.000 0.218 63 A C 1.918 179.585 177.584 0.137 0.000 1.181 63 A CA 1.635 53.717 52.037 0.075 0.000 0.627 63 A CB -0.438 18.599 19.000 0.062 0.000 0.818 63 A HN 0.172 nan 8.150 nan 0.000 0.445 64 E N -0.696 119.584 120.200 0.133 0.000 2.150 64 E HA -0.166 4.187 4.350 0.005 0.000 0.193 64 E C 2.055 178.777 176.600 0.203 0.000 0.985 64 E CA 1.166 57.694 56.400 0.213 0.000 0.814 64 E CB -0.082 29.700 29.700 0.136 0.000 0.752 64 E HN 0.669 nan 8.360 nan 0.000 0.466 65 K N 1.037 121.506 120.400 0.115 0.000 2.025 65 K HA -0.124 4.199 4.320 0.005 0.000 0.207 65 K C 2.085 178.749 176.600 0.107 0.000 1.049 65 K CA 0.870 57.207 56.287 0.084 0.000 0.933 65 K CB -0.005 32.517 32.500 0.037 0.000 0.714 65 K HN 0.070 nan 8.250 nan 0.000 0.438 66 L N 0.223 121.501 121.223 0.091 0.000 2.083 66 L HA -0.182 4.161 4.340 0.005 0.000 0.209 66 L C 2.451 179.489 176.870 0.281 0.000 1.083 66 L CA 0.953 55.833 54.840 0.066 0.000 0.752 66 L CB -0.515 41.463 42.059 -0.134 0.000 0.899 66 L HN 0.222 nan 8.230 nan 0.000 0.433 67 F N 1.406 121.461 119.950 0.175 0.000 2.134 67 F HA -0.222 4.308 4.527 0.005 0.000 0.299 67 F C 2.482 178.477 175.800 0.324 0.000 1.097 67 F CA 1.531 59.700 58.000 0.281 0.000 1.264 67 F CB -0.588 38.562 39.000 0.250 0.000 1.001 67 F HN 0.111 nan 8.300 nan 0.000 0.479 68 N N 0.607 119.453 118.700 0.242 0.000 2.120 68 N HA -0.203 4.540 4.740 0.005 0.000 0.188 68 N C 1.834 177.427 175.510 0.137 0.000 1.024 68 N CA 1.732 54.891 53.050 0.182 0.000 0.852 68 N CB -0.341 38.202 38.487 0.092 0.000 1.003 68 N HN 0.513 nan 8.380 nan 0.000 0.424 69 Q N -0.185 119.694 119.800 0.132 0.000 2.084 69 Q HA -0.116 4.227 4.340 0.005 0.000 0.202 69 Q C 1.217 177.289 176.000 0.119 0.000 0.978 69 Q CA 1.371 57.236 55.803 0.104 0.000 0.844 69 Q CB -0.046 28.746 28.738 0.089 0.000 0.898 69 Q HN 0.397 nan 8.270 nan 0.000 0.426 70 D N -0.102 120.415 120.400 0.196 0.000 2.117 70 D HA -0.103 4.540 4.640 0.005 0.000 0.198 70 D C 2.004 178.427 176.300 0.204 0.000 0.982 70 D CA 0.807 54.932 54.000 0.207 0.000 0.828 70 D CB -0.111 40.895 40.800 0.344 0.000 0.967 70 D HN 0.034 nan 8.370 nan 0.000 0.464 71 V N 1.397 121.401 119.914 0.150 0.000 2.295 71 V HA -0.203 3.920 4.120 0.005 0.000 0.246 71 V C 2.239 178.311 176.094 -0.038 0.000 1.049 71 V CA 1.720 63.992 62.300 -0.048 0.000 1.024 71 V CB -0.384 31.084 31.823 -0.592 0.000 0.648 71 V HN 0.196 nan 8.190 nan 0.000 0.447 72 D N 0.365 120.766 120.400 0.002 0.000 2.104 72 D HA -0.193 4.450 4.640 0.005 0.000 0.194 72 D C 2.164 178.463 176.300 -0.001 0.000 0.994 72 D CA 1.834 55.842 54.000 0.013 0.000 0.830 72 D CB 0.128 40.954 40.800 0.043 0.000 0.959 72 D HN 0.395 nan 8.370 nan 0.000 0.452 73 A N 0.921 123.748 122.820 0.012 0.000 1.933 73 A HA -0.013 4.310 4.320 0.005 0.000 0.218 73 A C 2.409 179.976 177.584 -0.028 0.000 1.175 73 A CA 2.209 54.242 52.037 -0.007 0.000 0.628 73 A CB -0.698 18.302 19.000 0.001 0.000 0.814 73 A HN 0.347 nan 8.150 nan 0.000 0.444 74 A N -0.393 122.420 122.820 -0.012 0.000 1.858 74 A HA -0.025 4.298 4.320 0.005 0.000 0.216 74 A C 2.235 179.775 177.584 -0.073 0.000 1.190 74 A CA 1.885 53.910 52.037 -0.020 0.000 0.617 74 A CB -1.052 17.993 19.000 0.074 0.000 0.827 74 A HN 0.418 nan 8.150 nan 0.000 0.443 75 V N 0.317 120.179 119.914 -0.087 0.000 2.287 75 V HA -0.257 3.866 4.120 0.005 0.000 0.248 75 V C 2.733 178.714 176.094 -0.188 0.000 1.053 75 V CA 2.117 64.314 62.300 -0.171 0.000 1.027 75 V CB -0.876 30.881 31.823 -0.109 0.000 0.646 75 V HN 0.444 nan 8.190 nan 0.000 0.447 76 R N 0.573 121.010 120.500 -0.105 0.000 2.096 76 R HA -0.079 4.264 4.340 0.005 0.000 0.235 76 R C 2.461 178.706 176.300 -0.091 0.000 1.127 76 R CA 1.461 57.510 56.100 -0.085 0.000 0.968 76 R CB -1.411 28.862 30.300 -0.045 0.000 0.861 76 R HN 0.586 nan 8.270 nan 0.000 0.440 77 G N 1.203 109.951 108.800 -0.087 0.000 2.418 77 G HA2 -0.219 3.744 3.960 0.005 0.000 0.217 77 G HA3 -0.219 3.744 3.960 0.005 0.000 0.217 77 G C 1.645 176.484 174.900 -0.101 0.000 1.158 77 G CA 0.553 45.605 45.100 -0.080 0.000 0.771 77 G HN 0.230 nan 8.290 nan 0.000 0.545 78 I N 0.511 120.988 120.570 -0.155 0.000 2.163 78 I HA -0.188 3.985 4.170 0.005 0.000 0.243 78 I C 2.686 178.699 176.117 -0.174 0.000 1.085 78 I CA 0.908 62.090 61.300 -0.197 0.000 1.347 78 I CB -0.207 37.565 38.000 -0.380 0.000 1.044 78 I HN 0.128 nan 8.210 nan 0.000 0.408 79 L N -0.060 121.045 121.223 -0.195 0.000 2.191 79 L HA -0.168 4.175 4.340 0.005 0.000 0.212 79 L C 2.393 179.229 176.870 -0.057 0.000 1.103 79 L CA 1.211 55.984 54.840 -0.112 0.000 0.769 79 L CB -0.535 41.467 42.059 -0.094 0.000 0.908 79 L HN 0.205 nan 8.230 nan 0.000 0.438 80 R N -0.486 119.979 120.500 -0.058 0.000 2.297 80 R HA 0.034 4.377 4.340 0.005 0.000 0.197 80 R C 0.657 176.939 176.300 -0.029 0.000 0.943 80 R CA -0.110 55.968 56.100 -0.036 0.000 1.038 80 R CB -0.039 30.240 30.300 -0.035 0.000 0.957 80 R HN 0.199 nan 8.270 nan 0.000 0.484 81 N N 0.537 119.216 118.700 -0.035 0.000 2.426 81 N HA 0.103 4.846 4.740 0.005 0.000 0.257 81 N C 0.328 175.833 175.510 -0.009 0.000 1.002 81 N CA 0.012 53.048 53.050 -0.023 0.000 0.942 81 N CB 1.699 40.168 38.487 -0.029 0.000 1.112 81 N HN 0.035 nan 8.380 nan 0.000 0.499 82 A N 4.599 127.417 122.820 -0.003 0.000 2.019 82 A HA -0.100 4.223 4.320 0.005 0.000 0.219 82 A C 1.919 179.510 177.584 0.011 0.000 1.164 82 A CA 1.254 53.294 52.037 0.005 0.000 0.644 82 A CB -0.037 18.965 19.000 0.004 0.000 0.805 82 A HN 0.753 nan 8.150 nan 0.000 0.449 83 K N -0.690 119.716 120.400 0.011 0.000 2.137 83 K HA 0.156 4.479 4.320 0.005 0.000 0.202 83 K C 1.642 178.259 176.600 0.027 0.000 1.052 83 K CA 0.898 57.196 56.287 0.017 0.000 0.961 83 K CB -0.149 32.361 32.500 0.016 0.000 0.741 83 K HN 0.455 nan 8.250 nan 0.000 0.452 84 L N 0.668 121.905 121.223 0.023 0.000 2.202 84 L HA -0.006 4.337 4.340 0.005 0.000 0.205 84 L C 2.489 179.404 176.870 0.074 0.000 1.083 84 L CA 0.577 55.441 54.840 0.040 0.000 0.790 84 L CB -0.270 41.795 42.059 0.010 0.000 0.942 84 L HN 0.090 nan 8.230 nan 0.000 0.452 85 K N 0.930 121.359 120.400 0.048 0.000 2.020 85 K HA -0.180 4.143 4.320 0.005 0.000 0.212 85 K C -0.507 176.167 176.600 0.122 0.000 1.050 85 K CA 1.853 58.186 56.287 0.077 0.000 0.929 85 K CB -0.827 31.696 32.500 0.038 0.000 0.714 85 K HN 0.171 nan 8.250 nan 0.000 0.443 86 P HA -0.115 nan 4.420 nan 0.000 0.218 86 P C 1.534 178.887 177.300 0.087 0.000 1.149 86 P CA 1.095 64.239 63.100 0.074 0.000 0.817 86 P CB -0.028 31.699 31.700 0.045 0.000 0.785 87 V N -0.817 119.156 119.914 0.098 0.000 2.307 87 V HA -0.245 3.879 4.120 0.005 0.000 0.245 87 V C 2.625 178.809 176.094 0.149 0.000 1.045 87 V CA 1.673 64.035 62.300 0.103 0.000 1.024 87 V CB -1.641 30.235 31.823 0.088 0.000 0.651 87 V HN -0.035 nan 8.190 nan 0.000 0.449 88 Y N 1.613 121.947 120.300 0.057 0.000 2.128 88 Y HA -0.279 4.274 4.550 0.005 0.000 0.284 88 Y C 2.340 178.276 175.900 0.060 0.000 1.154 88 Y CA 2.193 60.332 58.100 0.065 0.000 1.149 88 Y CB -0.317 38.170 38.460 0.045 0.000 0.976 88 Y HN 0.291 nan 8.280 nan 0.000 0.505 89 D N -0.879 119.623 120.400 0.171 0.000 2.264 89 D HA -0.135 4.508 4.640 0.005 0.000 0.208 89 D C 2.349 178.658 176.300 0.014 0.000 0.966 89 D CA 1.355 55.401 54.000 0.077 0.000 0.864 89 D CB -0.350 40.521 40.800 0.118 0.000 0.933 89 D HN 0.496 nan 8.370 nan 0.000 0.499 90 S N -0.599 115.121 115.700 0.033 0.000 2.489 90 S HA -0.003 4.471 4.470 0.005 0.000 0.228 90 S C 1.014 175.644 174.600 0.050 0.000 0.995 90 S CA -0.054 58.170 58.200 0.040 0.000 0.934 90 S CB -0.159 63.071 63.200 0.050 0.000 0.771 90 S HN 0.098 nan 8.310 nan 0.000 0.522 91 L N 3.146 124.371 121.223 0.003 0.000 2.399 91 L HA 0.341 4.684 4.340 0.005 0.000 0.266 91 L C 0.637 177.465 176.870 -0.071 0.000 1.114 91 L CA -0.876 53.971 54.840 0.011 0.000 0.804 91 L CB 0.465 42.501 42.059 -0.037 0.000 1.146 91 L HN 0.395 nan 8.230 nan 0.000 0.451 92 D N 1.352 121.719 120.400 -0.056 0.000 2.371 92 D HA 0.048 4.691 4.640 0.005 0.000 0.242 92 D C 0.790 176.995 176.300 -0.158 0.000 1.218 92 D CA -0.077 53.865 54.000 -0.097 0.000 0.945 92 D CB 1.329 42.068 40.800 -0.101 0.000 1.137 92 D HN 0.582 nan 8.370 nan 0.000 0.464 93 A N 0.802 123.546 122.820 -0.127 0.000 1.933 93 A HA -0.111 4.213 4.320 0.005 0.000 0.218 93 A C 2.367 179.858 177.584 -0.155 0.000 1.175 93 A CA 1.483 53.454 52.037 -0.110 0.000 0.628 93 A CB -0.832 18.148 19.000 -0.032 0.000 0.814 93 A HN 0.448 nan 8.150 nan 0.000 0.444 94 V N -0.119 119.644 119.914 -0.253 0.000 2.323 94 V HA -0.224 3.899 4.120 0.005 0.000 0.244 94 V C 2.574 178.354 176.094 -0.523 0.000 1.041 94 V CA 2.094 64.089 62.300 -0.507 0.000 1.025 94 V CB -0.802 30.577 31.823 -0.740 0.000 0.656 94 V HN 0.518 nan 8.190 nan 0.000 0.451 95 R N -0.216 120.040 120.500 -0.407 0.000 2.115 95 R HA -0.080 4.264 4.340 0.005 0.000 0.230 95 R C 2.502 178.661 176.300 -0.235 0.000 1.111 95 R CA 1.043 56.938 56.100 -0.341 0.000 0.976 95 R CB -0.321 29.855 30.300 -0.206 0.000 0.870 95 R HN 0.477 nan 8.270 nan 0.000 0.445 96 R N -0.024 120.338 120.500 -0.230 0.000 2.105 96 R HA -0.138 4.205 4.340 0.005 0.000 0.239 96 R C 2.364 178.642 176.300 -0.037 0.000 1.135 96 R CA 1.555 57.523 56.100 -0.221 0.000 0.967 96 R CB -0.440 29.591 30.300 -0.448 0.000 0.861 96 R HN 0.262 nan 8.270 nan 0.000 0.442 97 C N -0.068 119.164 119.300 -0.113 0.000 2.429 97 C HA -0.072 4.391 4.460 0.005 0.000 0.277 97 C C 2.925 177.820 174.990 -0.159 0.000 1.262 97 C CA 0.722 59.703 59.018 -0.063 0.000 1.733 97 C CB -0.965 26.808 27.740 0.055 0.000 2.010 97 C HN 0.599 nan 8.230 nan 0.000 0.483 98 A N 0.597 123.180 122.820 -0.394 0.000 1.908 98 A HA 0.018 4.342 4.320 0.005 0.000 0.218 98 A C 2.365 179.717 177.584 -0.386 0.000 1.181 98 A CA 2.156 53.807 52.037 -0.642 0.000 0.627 98 A CB -0.874 17.197 19.000 -1.549 0.000 0.818 98 A HN 0.581 nan 8.150 nan 0.000 0.445 99 A N -0.025 122.736 122.820 -0.097 0.000 1.877 99 A HA -0.088 4.235 4.320 0.005 0.000 0.216 99 A C 2.111 179.778 177.584 0.137 0.000 1.186 99 A CA 1.558 53.752 52.037 0.262 0.000 0.620 99 A CB -0.632 18.614 19.000 0.409 0.000 0.822 99 A HN 0.500 nan 8.150 nan 0.000 0.443 100 I N 0.058 120.696 120.570 0.114 0.000 2.226 100 I HA -0.271 3.902 4.170 0.005 0.000 0.245 100 I C 2.520 178.676 176.117 0.066 0.000 1.100 100 I CA 1.415 62.756 61.300 0.069 0.000 1.374 100 I CB -0.471 37.551 38.000 0.036 0.000 1.057 100 I HN 0.420 nan 8.210 nan 0.000 0.413 101 N N 0.977 119.690 118.700 0.022 0.000 2.069 101 N HA -0.275 4.468 4.740 0.005 0.000 0.191 101 N C 1.913 177.492 175.510 0.116 0.000 1.031 101 N CA 1.814 54.895 53.050 0.050 0.000 0.852 101 N CB -0.167 38.336 38.487 0.026 0.000 1.018 101 N HN 0.440 nan 8.380 nan 0.000 0.423 102 Q N 0.106 119.931 119.800 0.041 0.000 2.084 102 Q HA -0.082 4.261 4.340 0.005 0.000 0.202 102 Q C 2.076 178.002 176.000 -0.123 0.000 0.978 102 Q CA 1.474 57.203 55.803 -0.122 0.000 0.844 102 Q CB 0.132 28.693 28.738 -0.295 0.000 0.898 102 Q HN 0.192 nan 8.270 nan 0.000 0.426 103 V N 0.516 120.403 119.914 -0.044 0.000 2.427 103 V HA -0.230 3.893 4.120 0.005 0.000 0.248 103 V C 1.944 178.058 176.094 0.033 0.000 1.051 103 V CA 1.793 64.070 62.300 -0.038 0.000 1.048 103 V CB -0.684 31.123 31.823 -0.026 0.000 0.666 103 V HN 0.424 nan 8.190 nan 0.000 0.456 104 F N 0.564 120.493 119.950 -0.036 0.000 2.126 104 F HA -0.283 4.247 4.527 0.006 0.000 0.299 104 F C 2.614 178.428 175.800 0.024 0.000 1.096 104 F CA 2.438 60.442 58.000 0.006 0.000 1.255 104 F CB -0.060 38.965 39.000 0.040 0.000 0.997 104 F HN 0.131 nan 8.300 nan 0.000 0.479 105 Q N 0.113 120.086 119.800 0.288 0.000 2.049 105 Q HA -0.184 4.160 4.340 0.005 0.000 0.198 105 Q C 1.994 178.040 176.000 0.077 0.000 0.971 105 Q CA 1.897 57.833 55.803 0.222 0.000 0.833 105 Q CB -0.063 28.838 28.738 0.272 0.000 0.896 105 Q HN 0.648 nan 8.270 nan 0.000 0.434 106 M N -2.494 117.097 119.600 -0.015 0.000 2.308 106 M HA 0.406 4.889 4.480 0.005 0.000 0.269 106 M C 0.647 176.916 176.300 -0.052 0.000 1.040 106 M CA 0.455 55.731 55.300 -0.039 0.000 1.024 106 M CB 1.176 33.702 32.600 -0.124 0.000 1.465 106 M HN 0.107 nan 8.290 nan 0.000 0.517 107 G N 1.772 110.529 108.800 -0.073 0.000 2.860 107 G HA2 -0.228 3.735 3.960 0.005 0.000 0.553 107 G HA3 -0.228 3.735 3.960 0.005 0.000 0.553 107 G C -0.176 174.683 174.900 -0.068 0.000 1.439 107 G CA 0.137 45.191 45.100 -0.076 0.000 0.879 107 G HN 0.594 nan 8.290 nan 0.000 0.545 108 E N -0.396 119.770 120.200 -0.057 0.000 2.208 108 E HA -0.085 4.269 4.350 0.005 0.000 0.193 108 E C 2.807 179.396 176.600 -0.019 0.000 0.988 108 E CA 1.591 57.966 56.400 -0.043 0.000 0.828 108 E CB -0.159 29.517 29.700 -0.040 0.000 0.763 108 E HN 0.781 nan 8.360 nan 0.000 0.478 109 T N -1.289 113.256 114.554 -0.015 0.000 2.746 109 T HA -0.130 4.223 4.350 0.005 0.000 0.267 109 T C 2.107 176.828 174.700 0.035 0.000 1.039 109 T CA 1.185 63.289 62.100 0.007 0.000 1.142 109 T CB -0.792 68.077 68.868 0.002 0.000 0.866 109 T HN 0.196 nan 8.240 nan 0.000 0.444 110 G N 1.057 109.872 108.800 0.024 0.000 2.421 110 G HA2 -0.117 3.846 3.960 0.005 0.000 0.216 110 G HA3 -0.117 3.846 3.960 0.005 0.000 0.216 110 G C 1.622 176.586 174.900 0.107 0.000 1.171 110 G CA 0.943 46.080 45.100 0.061 0.000 0.775 110 G HN 0.509 nan 8.290 nan 0.000 0.543 111 V N 1.485 121.386 119.914 -0.022 0.000 2.970 111 V HA 0.042 4.166 4.120 0.005 0.000 0.260 111 V C 3.111 179.295 176.094 0.151 0.000 1.100 111 V CA 1.263 63.528 62.300 -0.058 0.000 1.122 111 V CB -0.374 31.336 31.823 -0.188 0.000 0.721 111 V HN 0.464 nan 8.190 nan 0.000 0.483 112 A N 0.970 123.859 122.820 0.116 0.000 2.019 112 A HA -0.061 4.263 4.320 0.005 0.000 0.219 112 A C 2.278 179.938 177.584 0.127 0.000 1.164 112 A CA 1.567 53.663 52.037 0.098 0.000 0.644 112 A CB -0.781 18.251 19.000 0.053 0.000 0.805 112 A HN 0.544 nan 8.150 nan 0.000 0.449 113 G N -2.285 106.630 108.800 0.192 0.000 2.776 113 G HA2 0.099 4.062 3.960 0.005 0.000 0.209 113 G HA3 0.099 4.062 3.960 0.005 0.000 0.209 113 G C 0.520 175.361 174.900 -0.098 0.000 1.145 113 G CA 0.278 45.404 45.100 0.043 0.000 0.791 113 G HN 0.417 nan 8.290 nan 0.000 0.530 114 F N 0.758 120.695 119.950 -0.022 0.000 2.750 114 F HA 0.241 4.771 4.527 0.005 0.000 0.297 114 F C 2.093 177.874 175.800 -0.032 0.000 1.138 114 F CA -0.406 57.577 58.000 -0.028 0.000 1.346 114 F CB 0.041 39.006 39.000 -0.059 0.000 0.965 114 F HN -0.067 nan 8.300 nan 0.000 0.514 115 T N -0.142 114.456 114.554 0.074 0.000 2.653 115 T HA -0.302 4.051 4.350 0.005 0.000 0.268 115 T C 1.802 176.515 174.700 0.022 0.000 1.035 115 T CA 2.340 64.463 62.100 0.038 0.000 1.154 115 T CB -0.354 68.520 68.868 0.010 0.000 0.862 115 T HN 0.436 nan 8.240 nan 0.000 0.441 116 N N 0.481 119.182 118.700 0.001 0.000 2.188 116 N HA -0.040 4.703 4.740 0.005 0.000 0.184 116 N C 2.199 177.712 175.510 0.005 0.000 1.018 116 N CA 1.136 54.181 53.050 -0.009 0.000 0.858 116 N CB -0.115 38.355 38.487 -0.027 0.000 0.989 116 N HN 0.208 nan 8.380 nan 0.000 0.426 117 S N 1.118 116.842 115.700 0.040 0.000 2.368 117 S HA -0.048 4.425 4.470 0.005 0.000 0.225 117 S C 1.984 176.584 174.600 -0.000 0.000 1.030 117 S CA 0.825 59.057 58.200 0.053 0.000 0.999 117 S CB -0.337 62.972 63.200 0.183 0.000 0.844 117 S HN 0.222 nan 8.310 nan 0.000 0.459 118 L N 1.062 122.297 121.223 0.020 0.000 2.042 118 L HA -0.139 4.204 4.340 0.005 0.000 0.210 118 L C 2.774 179.635 176.870 -0.015 0.000 1.076 118 L CA 1.429 56.266 54.840 -0.005 0.000 0.749 118 L CB -0.455 41.618 42.059 0.025 0.000 0.893 118 L HN 0.263 nan 8.230 nan 0.000 0.432 119 R N 0.247 120.738 120.500 -0.014 0.000 2.073 119 R HA -0.177 4.166 4.340 0.005 0.000 0.234 119 R C 2.352 178.617 176.300 -0.059 0.000 1.134 119 R CA 1.618 57.700 56.100 -0.030 0.000 0.952 119 R CB -0.165 30.119 30.300 -0.026 0.000 0.850 119 R HN 0.275 nan 8.270 nan 0.000 0.433 120 M N 0.444 120.008 119.600 -0.059 0.000 2.159 120 M HA -0.175 4.308 4.480 0.005 0.000 0.263 120 M C 2.247 178.461 176.300 -0.143 0.000 1.063 120 M CA 1.531 56.776 55.300 -0.093 0.000 1.110 120 M CB -0.215 32.350 32.600 -0.057 0.000 1.374 120 M HN 0.196 nan 8.290 nan 0.000 0.411 121 L N -0.302 120.873 121.223 -0.079 0.000 2.017 121 L HA -0.244 4.099 4.340 0.005 0.000 0.208 121 L C 2.668 179.486 176.870 -0.086 0.000 1.073 121 L CA 1.504 56.334 54.840 -0.016 0.000 0.745 121 L CB -0.695 41.378 42.059 0.023 0.000 0.894 121 L HN 0.397 nan 8.230 nan 0.000 0.432 122 Q N -0.072 119.691 119.800 -0.062 0.000 2.170 122 Q HA -0.242 4.101 4.340 0.005 0.000 0.203 122 Q C 2.079 177.997 176.000 -0.136 0.000 0.976 122 Q CA 1.399 57.169 55.803 -0.056 0.000 0.858 122 Q CB 0.086 28.810 28.738 -0.024 0.000 0.907 122 Q HN 0.533 nan 8.270 nan 0.000 0.433 123 Q N -0.038 119.649 119.800 -0.188 0.000 2.472 123 Q HA -0.027 4.316 4.340 0.005 0.000 0.208 123 Q C -0.322 175.437 176.000 -0.402 0.000 0.958 123 Q CA 0.421 56.089 55.803 -0.226 0.000 0.932 123 Q CB 0.323 28.952 28.738 -0.181 0.000 1.007 123 Q HN 0.215 nan 8.270 nan 0.000 0.508 124 K N 0.300 120.282 120.400 -0.697 0.000 3.117 124 K HA -0.201 4.122 4.320 0.005 0.000 0.269 124 K C -0.729 175.087 176.600 -1.306 0.000 1.098 124 K CA 0.486 55.874 56.287 -1.499 0.000 0.785 124 K CB -1.279 30.670 32.500 -0.918 0.000 1.242 124 K HN 0.262 nan 8.250 nan 0.000 0.491 125 R N 0.294 120.340 120.500 -0.757 0.000 3.235 125 R HA 0.082 4.425 4.340 0.005 0.000 0.232 125 R C 0.671 176.845 176.300 -0.211 0.000 1.475 125 R CA -0.242 55.620 56.100 -0.397 0.000 1.405 125 R CB -0.175 29.997 30.300 -0.214 0.000 1.266 125 R HN 0.303 nan 8.270 nan 0.000 0.650 126 W N 0.527 121.832 121.300 0.009 0.000 2.381 126 W HA -0.137 4.525 4.660 0.005 0.000 0.301 126 W C 1.250 177.785 176.519 0.027 0.000 1.205 126 W CA 0.280 57.639 57.345 0.023 0.000 1.285 126 W CB 0.089 29.569 29.460 0.033 0.000 1.133 126 W HN 0.377 nan 8.180 nan 0.000 0.521 127 D N 0.217 120.758 120.400 0.234 0.000 2.144 127 D HA -0.141 4.502 4.640 0.005 0.000 0.200 127 D C 1.777 178.132 176.300 0.093 0.000 0.978 127 D CA 1.347 55.433 54.000 0.143 0.000 0.833 127 D CB -0.417 40.442 40.800 0.099 0.000 0.961 127 D HN 0.237 nan 8.370 nan 0.000 0.470 128 E N 0.420 120.654 120.200 0.057 0.000 2.077 128 E HA -0.128 4.226 4.350 0.005 0.000 0.193 128 E C 2.086 178.710 176.600 0.039 0.000 0.989 128 E CA 1.011 57.427 56.400 0.026 0.000 0.800 128 E CB -0.067 29.627 29.700 -0.010 0.000 0.746 128 E HN 0.207 nan 8.360 nan 0.000 0.452 129 A N 1.476 124.332 122.820 0.061 0.000 1.902 129 A HA -0.152 4.171 4.320 0.005 0.000 0.217 129 A C 2.396 180.042 177.584 0.102 0.000 1.181 129 A CA 1.771 53.849 52.037 0.068 0.000 0.623 129 A CB -0.710 18.346 19.000 0.092 0.000 0.818 129 A HN 0.302 nan 8.150 nan 0.000 0.443 130 A N -0.647 122.257 122.820 0.141 0.000 1.902 130 A HA -0.001 4.322 4.320 0.005 0.000 0.217 130 A C 2.238 179.875 177.584 0.087 0.000 1.181 130 A CA 1.782 53.909 52.037 0.150 0.000 0.623 130 A CB -0.935 18.159 19.000 0.156 0.000 0.818 130 A HN 0.388 nan 8.150 nan 0.000 0.443 131 V N 1.115 121.060 119.914 0.051 0.000 2.295 131 V HA -0.274 3.849 4.120 0.005 0.000 0.246 131 V C 2.513 178.611 176.094 0.007 0.000 1.049 131 V CA 2.183 64.487 62.300 0.006 0.000 1.024 131 V CB -0.903 30.921 31.823 0.002 0.000 0.648 131 V HN 0.752 nan 8.190 nan 0.000 0.447 132 N N 0.093 118.813 118.700 0.033 0.000 2.188 132 N HA -0.124 4.619 4.740 0.005 0.000 0.184 132 N C 1.907 177.473 175.510 0.094 0.000 1.018 132 N CA 1.321 54.392 53.050 0.035 0.000 0.858 132 N CB -0.057 38.447 38.487 0.028 0.000 0.989 132 N HN 0.425 nan 8.380 nan 0.000 0.426 133 L N 0.825 122.158 121.223 0.183 0.000 2.079 133 L HA -0.127 4.217 4.340 0.005 0.000 0.210 133 L C 2.453 179.564 176.870 0.402 0.000 1.081 133 L CA 1.254 56.338 54.840 0.407 0.000 0.752 133 L CB -0.337 41.996 42.059 0.457 0.000 0.896 133 L HN 0.180 nan 8.230 nan 0.000 0.433 134 A N -0.657 122.229 122.820 0.110 0.000 2.119 134 A HA -0.079 4.244 4.320 0.005 0.000 0.216 134 A C 1.285 178.807 177.584 -0.102 0.000 1.152 134 A CA 0.584 52.509 52.037 -0.188 0.000 0.708 134 A CB -0.226 18.427 19.000 -0.578 0.000 0.805 134 A HN 0.248 nan 8.150 nan 0.000 0.460 135 K N 1.876 122.272 120.400 -0.006 0.000 2.502 135 K HA 0.232 4.555 4.320 0.005 0.000 0.244 135 K C -0.603 176.016 176.600 0.032 0.000 1.249 135 K CA 0.224 56.508 56.287 -0.006 0.000 1.193 135 K CB -0.185 32.297 32.500 -0.029 0.000 1.674 135 K HN 0.499 nan 8.250 nan 0.000 0.302 136 S N -1.162 114.614 115.700 0.127 0.000 2.550 136 S HA 0.272 4.745 4.470 0.005 0.000 0.270 136 S C 0.539 175.287 174.600 0.247 0.000 1.145 136 S CA -1.172 57.138 58.200 0.182 0.000 0.852 136 S CB 1.991 65.432 63.200 0.401 0.000 1.119 136 S HN 0.480 nan 8.310 nan 0.000 0.465 137 R N 0.008 120.639 120.500 0.219 0.000 2.103 137 R HA -0.150 4.193 4.340 0.005 0.000 0.242 137 R C 1.852 178.340 176.300 0.312 0.000 1.142 137 R CA 2.265 58.496 56.100 0.218 0.000 0.960 137 R CB -0.503 29.905 30.300 0.180 0.000 0.858 137 R HN 0.798 nan 8.270 nan 0.000 0.439 138 W N 0.622 122.061 121.300 0.232 0.000 2.301 138 W HA -0.323 4.339 4.660 0.004 0.000 0.325 138 W C 1.928 178.569 176.519 0.204 0.000 1.250 138 W CA 2.029 59.517 57.345 0.238 0.000 1.261 138 W CB -1.104 28.570 29.460 0.357 0.000 1.157 138 W HN 0.219 nan 8.180 nan 0.000 0.473 139 Y N 1.497 121.786 120.300 -0.017 0.000 2.242 139 Y HA -0.221 4.332 4.550 0.005 0.000 0.291 139 Y C 2.460 178.274 175.900 -0.144 0.000 1.137 139 Y CA 2.496 60.415 58.100 -0.303 0.000 1.181 139 Y CB -0.824 37.536 38.460 -0.168 0.000 0.989 139 Y HN -0.031 nan 8.280 nan 0.000 0.527 140 N N -0.191 118.604 118.700 0.158 0.000 2.244 140 N HA -0.164 4.579 4.740 0.005 0.000 0.183 140 N C 1.497 176.991 175.510 -0.026 0.000 1.016 140 N CA 1.307 54.410 53.050 0.088 0.000 0.866 140 N CB -0.081 38.478 38.487 0.121 0.000 0.980 140 N HN 0.523 nan 8.380 nan 0.000 0.430 141 Q N -0.237 119.555 119.800 -0.015 0.000 2.163 141 Q HA 0.020 4.363 4.340 0.005 0.000 0.198 141 Q C 0.725 176.675 176.000 -0.084 0.000 0.954 141 Q CA 0.882 56.673 55.803 -0.020 0.000 0.851 141 Q CB -0.018 28.747 28.738 0.046 0.000 0.928 141 Q HN 0.391 nan 8.270 nan 0.000 0.459 142 T N -1.650 112.799 114.554 -0.174 0.000 3.466 142 T HA 0.289 4.642 4.350 0.005 0.000 0.297 142 T C -2.279 172.134 174.700 -0.478 0.000 1.640 142 T CA -1.554 60.407 62.100 -0.232 0.000 1.631 142 T CB 1.339 70.141 68.868 -0.110 0.000 0.928 142 T HN -0.092 nan 8.240 nan 0.000 0.688 143 P HA -0.021 nan 4.420 nan 0.000 0.217 143 P C 0.751 177.659 177.300 -0.652 0.000 1.151 143 P CA 0.962 63.477 63.100 -0.975 0.000 0.828 143 P CB 0.358 31.633 31.700 -0.709 0.000 0.788 144 D N -0.361 119.825 120.400 -0.356 0.000 2.123 144 D HA -0.112 4.531 4.640 0.005 0.000 0.200 144 D C 2.226 178.402 176.300 -0.206 0.000 0.976 144 D CA 0.843 54.705 54.000 -0.229 0.000 0.831 144 D CB -0.455 40.256 40.800 -0.150 0.000 0.974 144 D HN 0.159 nan 8.370 nan 0.000 0.469 145 R N 0.768 121.153 120.500 -0.191 0.000 2.066 145 R HA -0.049 4.294 4.340 0.005 0.000 0.232 145 R C 2.108 178.329 176.300 -0.133 0.000 1.131 145 R CA 1.329 57.370 56.100 -0.098 0.000 0.955 145 R CB -0.135 30.162 30.300 -0.005 0.000 0.851 145 R HN 0.070 nan 8.270 nan 0.000 0.432 146 A N 1.487 124.060 122.820 -0.412 0.000 1.933 146 A HA -0.207 4.116 4.320 0.005 0.000 0.218 146 A C 2.105 179.563 177.584 -0.209 0.000 1.175 146 A CA 1.635 53.265 52.037 -0.678 0.000 0.628 146 A CB -0.511 17.648 19.000 -1.402 0.000 0.814 146 A HN 0.391 nan 8.150 nan 0.000 0.444 147 K N -0.412 119.902 120.400 -0.143 0.000 2.063 147 K HA -0.175 4.148 4.320 0.005 0.000 0.208 147 K C 2.298 178.916 176.600 0.030 0.000 1.048 147 K CA 1.459 57.784 56.287 0.065 0.000 0.928 147 K CB -0.184 32.338 32.500 0.037 0.000 0.713 147 K HN 0.466 nan 8.250 nan 0.000 0.442 148 R N 0.033 120.505 120.500 -0.048 0.000 2.073 148 R HA -0.098 4.245 4.340 0.005 0.000 0.234 148 R C 2.321 178.690 176.300 0.115 0.000 1.134 148 R CA 1.481 57.525 56.100 -0.095 0.000 0.952 148 R CB -0.329 29.754 30.300 -0.362 0.000 0.850 148 R HN 0.070 nan 8.270 nan 0.000 0.433 149 V N 1.373 121.415 119.914 0.214 0.000 2.358 149 V HA -0.215 3.908 4.120 0.005 0.000 0.246 149 V C 2.264 178.520 176.094 0.271 0.000 1.047 149 V CA 1.627 64.094 62.300 0.278 0.000 1.035 149 V CB -0.370 31.738 31.823 0.475 0.000 0.658 149 V HN 0.266 nan 8.190 nan 0.000 0.452 150 I N -0.009 120.780 120.570 0.365 0.000 2.226 150 I HA -0.236 3.937 4.170 0.005 0.000 0.245 150 I C 2.546 178.814 176.117 0.252 0.000 1.100 150 I CA 1.775 63.322 61.300 0.411 0.000 1.374 150 I CB -0.650 37.549 38.000 0.333 0.000 1.057 150 I HN 0.295 nan 8.210 nan 0.000 0.413 151 T N 0.139 114.780 114.554 0.145 0.000 2.759 151 T HA -0.169 4.184 4.350 0.005 0.000 0.269 151 T C 1.887 176.597 174.700 0.017 0.000 1.042 151 T CA 2.033 64.177 62.100 0.073 0.000 1.140 151 T CB -0.321 68.571 68.868 0.039 0.000 0.864 151 T HN 0.405 nan 8.240 nan 0.000 0.455 152 T N 1.377 115.928 114.554 -0.005 0.000 2.746 152 T HA -0.002 4.351 4.350 0.005 0.000 0.267 152 T C 1.611 176.164 174.700 -0.246 0.000 1.039 152 T CA 1.031 63.022 62.100 -0.182 0.000 1.142 152 T CB -0.556 68.173 68.868 -0.231 0.000 0.866 152 T HN 0.394 nan 8.240 nan 0.000 0.444 153 F N 0.963 120.861 119.950 -0.086 0.000 2.186 153 F HA 0.002 4.532 4.527 0.005 0.000 0.299 153 F C 2.796 178.474 175.800 -0.203 0.000 1.090 153 F CA 0.752 58.681 58.000 -0.119 0.000 1.307 153 F CB -0.074 38.965 39.000 0.064 0.000 1.019 153 F HN -0.036 nan 8.300 nan 0.000 0.489 154 R N 0.125 120.687 120.500 0.102 0.000 2.073 154 R HA -0.127 4.216 4.340 0.005 0.000 0.229 154 R C 2.097 178.299 176.300 -0.164 0.000 1.120 154 R CA 1.926 58.062 56.100 0.060 0.000 0.967 154 R CB -0.285 30.081 30.300 0.110 0.000 0.862 154 R HN 0.341 nan 8.270 nan 0.000 0.436 155 T N -4.665 109.764 114.554 -0.208 0.000 2.990 155 T HA 0.193 4.546 4.350 0.005 0.000 0.249 155 T C 1.262 175.752 174.700 -0.349 0.000 1.039 155 T CA 0.483 62.445 62.100 -0.230 0.000 1.036 155 T CB 0.671 69.464 68.868 -0.124 0.000 0.994 155 T HN 0.341 nan 8.240 nan 0.000 0.489 156 G N 2.053 110.586 108.800 -0.444 0.000 2.203 156 G HA2 -0.221 3.742 3.960 0.005 0.000 0.263 156 G HA3 -0.221 3.742 3.960 0.005 0.000 0.263 156 G C 0.228 174.881 174.900 -0.413 0.000 1.012 156 G CA 0.880 45.696 45.100 -0.473 0.000 0.749 156 G HN 1.263 nan 8.290 nan 0.000 0.512 157 T N -4.655 109.679 114.554 -0.366 0.000 2.926 157 T HA 0.588 4.941 4.350 0.005 0.000 0.289 157 T C 0.372 174.879 174.700 -0.321 0.000 1.054 157 T CA -0.629 61.296 62.100 -0.292 0.000 1.015 157 T CB 1.395 70.204 68.868 -0.099 0.000 1.167 157 T HN 0.296 nan 8.240 nan 0.000 0.526 158 W N 0.343 121.647 121.300 0.006 0.000 3.305 158 W HA 0.257 4.920 4.660 0.005 0.000 0.392 158 W C 0.753 177.331 176.519 0.098 0.000 1.121 158 W CA -0.614 56.771 57.345 0.066 0.000 1.909 158 W CB 0.092 29.573 29.460 0.036 0.000 1.065 158 W HN 0.746 nan 8.180 nan 0.000 0.714 159 D N 0.801 121.326 120.400 0.209 0.000 2.190 159 D HA -0.204 4.439 4.640 0.005 0.000 0.200 159 D C 2.212 178.575 176.300 0.105 0.000 0.992 159 D CA 1.611 55.689 54.000 0.130 0.000 0.854 159 D CB -0.378 40.456 40.800 0.058 0.000 0.936 159 D HN 0.186 nan 8.370 nan 0.000 0.462 160 A N -0.895 121.986 122.820 0.102 0.000 2.167 160 A HA -0.076 4.247 4.320 0.005 0.000 0.214 160 A C 1.046 178.476 177.584 -0.256 0.000 1.151 160 A CA 0.585 52.571 52.037 -0.085 0.000 0.735 160 A CB -0.386 18.520 19.000 -0.156 0.000 0.802 160 A HN 0.272 nan 8.150 nan 0.000 0.467 161 Y N -0.791 119.587 120.300 0.130 0.000 2.481 161 Y HA 0.279 4.832 4.550 0.005 0.000 0.247 161 Y C 0.448 176.374 175.900 0.043 0.000 1.151 161 Y CA -0.137 58.018 58.100 0.092 0.000 1.238 161 Y CB 0.259 38.796 38.460 0.128 0.000 1.179 161 Y HN 0.186 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.323 4.320 0.005 0.000 0.191 162 K CA 0.000 56.344 56.287 0.095 0.000 0.838 162 K CB 0.000 32.529 32.500 0.048 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543