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 3dn6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.750 176.300 -0.917 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.870 0.000 0.988 1 M CB 0.000 31.727 32.600 -1.455 0.000 1.302 2 N N 1.911 120.139 118.700 -0.788 0.000 3.179 2 N HA 0.448 5.187 4.740 -0.001 0.000 0.250 2 N C -0.157 175.207 175.510 -0.244 0.000 1.507 2 N CA -0.675 52.162 53.050 -0.355 0.000 0.883 2 N CB 0.172 38.620 38.487 -0.066 0.000 1.435 2 N HN 0.532 nan 8.380 nan 0.000 0.532 3 I N -0.275 120.279 120.570 -0.028 0.000 2.264 3 I HA 0.014 4.183 4.170 -0.001 0.000 0.248 3 I C 1.142 177.136 176.117 -0.206 0.000 1.111 3 I CA 1.405 62.633 61.300 -0.119 0.000 1.382 3 I CB -0.517 37.373 38.000 -0.183 0.000 1.060 3 I HN 0.588 nan 8.210 nan 0.000 0.418 4 F N 0.979 120.873 119.950 -0.094 0.000 2.102 4 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 4 F C 2.531 178.391 175.800 0.100 0.000 1.105 4 F CA 1.899 59.910 58.000 0.018 0.000 1.239 4 F CB -0.772 38.213 39.000 -0.025 0.000 0.991 4 F HN 0.093 nan 8.300 nan 0.000 0.474 5 E N -0.136 120.133 120.200 0.114 0.000 2.110 5 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 5 E C 2.201 178.738 176.600 -0.104 0.000 0.988 5 E CA 1.283 57.668 56.400 -0.025 0.000 0.804 5 E CB -0.281 29.330 29.700 -0.149 0.000 0.745 5 E HN 0.433 nan 8.360 nan 0.000 0.458 6 M N 0.673 120.133 119.600 -0.233 0.000 2.067 6 M HA -0.182 4.297 4.480 -0.001 0.000 0.260 6 M C 2.121 178.341 176.300 -0.133 0.000 1.069 6 M CA 1.536 56.620 55.300 -0.360 0.000 1.117 6 M CB 0.006 32.331 32.600 -0.460 0.000 1.334 6 M HN 0.120 nan 8.290 nan 0.000 0.407 7 L N -0.282 120.887 121.223 -0.091 0.000 2.141 7 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 7 L C 2.628 179.419 176.870 -0.131 0.000 1.094 7 L CA 0.814 55.587 54.840 -0.112 0.000 0.763 7 L CB -0.594 41.335 42.059 -0.216 0.000 0.908 7 L HN 0.325 nan 8.230 nan 0.000 0.437 8 R N 1.012 121.455 120.500 -0.095 0.000 2.091 8 R HA -0.172 4.167 4.340 -0.001 0.000 0.238 8 R C 1.988 178.242 176.300 -0.077 0.000 1.136 8 R CA 1.796 57.792 56.100 -0.172 0.000 0.959 8 R CB -0.662 29.589 30.300 -0.081 0.000 0.856 8 R HN 0.278 nan 8.270 nan 0.000 0.437 9 I N 0.396 120.966 120.570 0.000 0.000 2.179 9 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 9 I C 1.538 177.697 176.117 0.070 0.000 1.088 9 I CA 1.693 63.030 61.300 0.062 0.000 1.357 9 I CB -0.333 37.774 38.000 0.179 0.000 1.051 9 I HN 0.188 nan 8.210 nan 0.000 0.409 10 D N 0.284 120.747 120.400 0.105 0.000 2.183 10 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 10 D C 2.068 178.411 176.300 0.072 0.000 0.969 10 D CA 1.040 55.109 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 0.343 nan 8.370 nan 0.000 0.484 11 E N -0.093 120.120 120.200 0.022 0.000 2.389 11 E HA 0.226 4.575 4.350 -0.001 0.000 0.199 11 E C 1.359 177.964 176.600 0.008 0.000 0.978 11 E CA 0.461 56.890 56.400 0.050 0.000 0.912 11 E CB 0.764 30.493 29.700 0.049 0.000 0.907 11 E HN 0.179 nan 8.360 nan 0.000 0.494 12 G N 1.632 110.401 108.800 -0.052 0.000 2.750 12 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.228 12 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.228 12 G C -0.909 173.928 174.900 -0.105 0.000 1.367 12 G CA -0.106 44.945 45.100 -0.082 0.000 0.871 12 G HN 0.190 nan 8.290 nan 0.000 0.560 13 L N -0.131 121.028 121.223 -0.106 0.000 2.441 13 L HA 0.857 5.197 4.340 -0.001 0.000 0.270 13 L C -0.147 176.670 176.870 -0.088 0.000 0.973 13 L CA -0.580 54.211 54.840 -0.082 0.000 0.842 13 L CB 1.651 43.666 42.059 -0.073 0.000 1.239 13 L HN 0.799 nan 8.230 nan 0.000 0.406 14 R N 5.234 125.698 120.500 -0.059 0.000 2.575 14 R HA 0.508 4.847 4.340 -0.001 0.000 0.293 14 R C -0.015 176.332 176.300 0.078 0.000 0.983 14 R CA -0.700 55.363 56.100 -0.061 0.000 0.887 14 R CB 1.945 32.064 30.300 -0.302 0.000 1.184 14 R HN 0.706 nan 8.270 nan 0.000 0.445 15 L N 1.547 122.805 121.223 0.059 0.000 2.607 15 L HA 0.214 4.553 4.340 -0.001 0.000 0.228 15 L C 0.045 176.970 176.870 0.092 0.000 1.123 15 L CA 0.666 55.550 54.840 0.073 0.000 0.890 15 L CB -0.042 42.041 42.059 0.040 0.000 1.103 15 L HN 0.344 nan 8.230 nan 0.000 0.468 16 K N 0.418 120.890 120.400 0.120 0.000 2.267 16 K HA 0.490 4.809 4.320 -0.001 0.000 0.246 16 K C -0.398 176.331 176.600 0.215 0.000 0.954 16 K CA -0.911 55.452 56.287 0.127 0.000 0.824 16 K CB 2.561 35.118 32.500 0.094 0.000 1.167 16 K HN -0.128 nan 8.250 nan 0.000 0.431 17 I N 3.412 124.077 120.570 0.157 0.000 2.821 17 I HA -0.146 4.023 4.170 -0.001 0.000 0.294 17 I C -0.236 176.042 176.117 0.269 0.000 1.210 17 I CA 0.559 61.955 61.300 0.159 0.000 1.430 17 I CB -0.404 37.628 38.000 0.053 0.000 1.356 17 I HN 0.551 nan 8.210 nan 0.000 0.563 18 Y N 4.649 125.048 120.300 0.165 0.000 2.638 18 Y HA 0.660 5.209 4.550 -0.001 0.000 0.339 18 Y C -1.080 174.917 175.900 0.162 0.000 1.084 18 Y CA -1.683 56.507 58.100 0.149 0.000 1.068 18 Y CB 0.903 39.416 38.460 0.089 0.000 1.294 18 Y HN 0.248 nan 8.280 nan 0.000 0.480 19 K N 2.320 122.817 120.400 0.161 0.000 2.183 19 K HA 0.207 4.527 4.320 -0.001 0.000 0.274 19 K C -0.806 175.840 176.600 0.076 0.000 1.009 19 K CA -0.808 55.460 56.287 -0.032 0.000 0.888 19 K CB 0.997 33.432 32.500 -0.108 0.000 1.078 19 K HN 0.834 nan 8.250 nan 0.000 0.459 20 D N 0.786 121.168 120.400 -0.031 0.000 2.356 20 D HA -0.086 4.553 4.640 -0.001 0.000 0.258 20 D C 1.161 177.483 176.300 0.037 0.000 1.279 20 D CA -0.139 53.912 54.000 0.086 0.000 1.016 20 D CB 0.008 40.848 40.800 0.067 0.000 1.107 20 D HN 0.557 nan 8.370 nan 0.000 0.544 21 T N -3.247 111.341 114.554 0.056 0.000 2.929 21 T HA -0.121 4.228 4.350 -0.001 0.000 0.271 21 T C 1.050 175.708 174.700 -0.070 0.000 1.085 21 T CA 0.867 62.975 62.100 0.013 0.000 1.125 21 T CB -0.224 68.673 68.868 0.048 0.000 0.874 21 T HN 0.393 nan 8.240 nan 0.000 0.494 22 E N 0.837 120.946 120.200 -0.153 0.000 2.474 22 E HA 0.261 4.610 4.350 -0.001 0.000 0.195 22 E C 1.553 177.769 176.600 -0.640 0.000 1.039 22 E CA 0.526 56.706 56.400 -0.366 0.000 0.881 22 E CB 0.239 29.697 29.700 -0.405 0.000 0.970 22 E HN 0.734 nan 8.360 nan 0.000 0.486 23 G N 1.197 109.735 108.800 -0.436 0.000 2.141 23 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.231 23 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.231 23 G C -0.361 174.289 174.900 -0.418 0.000 0.984 23 G CA -0.172 44.691 45.100 -0.395 0.000 0.660 23 G HN 0.119 nan 8.290 nan 0.000 0.525 24 Y N -0.078 120.110 120.300 -0.187 0.000 2.323 24 Y HA 0.632 5.181 4.550 -0.001 0.000 0.331 24 Y C 0.762 176.513 175.900 -0.248 0.000 1.092 24 Y CA -2.153 55.813 58.100 -0.222 0.000 1.150 24 Y CB 0.466 38.857 38.460 -0.116 0.000 1.200 24 Y HN 0.170 nan 8.280 nan 0.000 0.472 25 Y N 1.564 121.910 120.300 0.075 0.000 2.717 25 Y HA 0.240 4.789 4.550 -0.001 0.000 0.330 25 Y C 0.718 176.534 175.900 -0.139 0.000 1.217 25 Y CA 0.374 58.444 58.100 -0.051 0.000 1.506 25 Y CB 0.100 38.548 38.460 -0.019 0.000 1.268 25 Y HN 0.504 nan 8.280 nan 0.000 0.561 26 T N 4.428 118.886 114.554 -0.160 0.000 2.843 26 T HA 0.691 5.040 4.350 -0.001 0.000 0.302 26 T C -1.245 173.225 174.700 -0.383 0.000 1.232 26 T CA -0.715 61.176 62.100 -0.348 0.000 1.009 26 T CB 2.024 70.535 68.868 -0.595 0.000 1.254 26 T HN 0.517 nan 8.240 nan 0.000 0.504 27 I N -0.242 120.293 120.570 -0.059 0.000 3.102 27 I HA 0.586 4.756 4.170 -0.001 0.000 0.310 27 I C 0.691 176.994 176.117 0.310 0.000 1.246 27 I CA 0.309 61.722 61.300 0.188 0.000 0.979 27 I CB 1.687 39.779 38.000 0.152 0.000 1.267 27 I HN 0.915 nan 8.210 nan 0.000 0.451 28 G N 4.598 113.578 108.800 0.301 0.000 2.561 28 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.289 28 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.289 28 G C -0.026 174.986 174.900 0.186 0.000 1.169 28 G CA 0.397 45.616 45.100 0.198 0.000 0.980 28 G HN 0.715 nan 8.290 nan 0.000 0.550 29 I N 2.725 123.366 120.570 0.118 0.000 2.325 29 I HA 0.466 4.635 4.170 -0.001 0.000 0.285 29 I C 1.418 177.668 176.117 0.222 0.000 1.128 29 I CA 0.642 61.921 61.300 -0.035 0.000 1.261 29 I CB 0.145 37.788 38.000 -0.595 0.000 1.529 29 I HN 1.718 nan 8.210 nan 0.000 0.557 30 G N 2.860 111.863 108.800 0.338 0.000 2.249 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.273 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.273 30 G C 0.170 175.262 174.900 0.320 0.000 1.036 30 G CA 0.094 45.440 45.100 0.409 0.000 0.824 30 G HN 0.783 nan 8.290 nan 0.000 0.504 31 H N -0.333 118.849 119.070 0.186 0.000 3.004 31 H HA 0.484 5.039 4.556 -0.001 0.000 0.267 31 H C 0.753 176.079 175.328 -0.003 0.000 1.165 31 H CA -0.848 55.246 56.048 0.076 0.000 1.450 31 H CB 0.263 30.087 29.762 0.103 0.000 1.488 31 H HN 0.330 nan 8.280 nan 0.000 0.478 32 L N 5.702 126.692 121.223 -0.389 0.000 2.513 32 L HA 0.017 4.356 4.340 -0.001 0.000 0.272 32 L C -0.032 176.619 176.870 -0.365 0.000 1.187 32 L CA 0.570 55.232 54.840 -0.297 0.000 0.895 32 L CB 0.180 42.093 42.059 -0.244 0.000 1.147 32 L HN 0.859 nan 8.230 nan 0.000 0.483 33 L N 3.130 124.276 121.223 -0.128 0.000 2.221 33 L HA 0.238 4.577 4.340 -0.001 0.000 0.202 33 L C 0.780 177.622 176.870 -0.046 0.000 1.074 33 L CA 0.763 55.584 54.840 -0.031 0.000 0.795 33 L CB -0.034 42.060 42.059 0.058 0.000 0.960 33 L HN 0.807 nan 8.230 nan 0.000 0.458 34 T N -1.949 112.579 114.554 -0.043 0.000 2.907 34 T HA 0.152 4.502 4.350 -0.001 0.000 0.344 34 T C -0.507 174.113 174.700 -0.133 0.000 1.675 34 T CA -0.656 61.404 62.100 -0.067 0.000 1.076 34 T CB 1.286 70.157 68.868 0.004 0.000 1.483 34 T HN -0.016 nan 8.240 nan 0.000 0.487 35 K N 1.098 121.331 120.400 -0.279 0.000 2.404 35 K HA 0.193 4.512 4.320 -0.001 0.000 0.194 35 K C 0.886 177.414 176.600 -0.121 0.000 1.023 35 K CA -0.071 55.897 56.287 -0.530 0.000 1.094 35 K CB 0.324 32.363 32.500 -0.768 0.000 0.841 35 K HN 0.457 nan 8.250 nan 0.000 0.523 36 S N 2.380 118.073 115.700 -0.011 0.000 2.549 36 S HA 0.069 4.538 4.470 -0.001 0.000 0.286 36 S C -1.520 173.186 174.600 0.177 0.000 1.314 36 S CA -1.314 56.929 58.200 0.072 0.000 1.062 36 S CB 0.689 63.926 63.200 0.061 0.000 0.865 36 S HN 0.055 nan 8.310 nan 0.000 0.498 37 P HA 0.065 nan 4.420 nan 0.000 0.245 37 P C 0.048 177.526 177.300 0.297 0.000 1.212 37 P CA 0.089 63.301 63.100 0.187 0.000 0.774 37 P CB -0.047 31.717 31.700 0.106 0.000 0.999 38 S N 0.577 116.414 115.700 0.228 0.000 2.439 38 S HA 0.171 4.640 4.470 -0.001 0.000 0.282 38 S C 1.084 175.702 174.600 0.030 0.000 1.170 38 S CA -0.734 57.545 58.200 0.132 0.000 1.054 38 S CB 0.078 63.312 63.200 0.058 0.000 0.956 38 S HN -0.119 nan 8.310 nan 0.000 0.490 39 L N 6.162 127.318 121.223 -0.111 0.000 2.083 39 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 39 L C 1.928 178.624 176.870 -0.289 0.000 1.083 39 L CA 1.871 56.413 54.840 -0.498 0.000 0.752 39 L CB -0.882 40.967 42.059 -0.349 0.000 0.899 39 L HN 0.675 nan 8.230 nan 0.000 0.433 40 N N 0.146 118.765 118.700 -0.134 0.000 2.166 40 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 40 N C 1.830 177.296 175.510 -0.074 0.000 1.019 40 N CA 1.545 54.543 53.050 -0.086 0.000 0.856 40 N CB -0.388 38.073 38.487 -0.044 0.000 0.993 40 N HN 0.539 nan 8.380 nan 0.000 0.426 41 A N 0.990 123.776 122.820 -0.057 0.000 1.902 41 A HA 0.021 4.340 4.320 -0.001 0.000 0.217 41 A C 2.387 179.945 177.584 -0.044 0.000 1.181 41 A CA 1.883 53.902 52.037 -0.031 0.000 0.623 41 A CB -0.768 18.233 19.000 0.002 0.000 0.818 41 A HN 0.318 nan 8.150 nan 0.000 0.443 42 A N -0.441 122.323 122.820 -0.094 0.000 1.902 42 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 42 A C 2.174 179.705 177.584 -0.089 0.000 1.181 42 A CA 1.870 53.846 52.037 -0.102 0.000 0.623 42 A CB -0.446 18.386 19.000 -0.280 0.000 0.818 42 A HN 0.439 nan 8.150 nan 0.000 0.443 43 K N -0.101 120.227 120.400 -0.120 0.000 2.097 43 K HA -0.105 4.214 4.320 -0.001 0.000 0.206 43 K C 2.286 178.863 176.600 -0.039 0.000 1.049 43 K CA 1.509 57.750 56.287 -0.076 0.000 0.933 43 K CB -0.197 32.254 32.500 -0.082 0.000 0.717 43 K HN 0.458 nan 8.250 nan 0.000 0.442 44 S N 1.121 116.800 115.700 -0.036 0.000 2.356 44 S HA -0.107 4.362 4.470 -0.001 0.000 0.223 44 S C 1.608 176.205 174.600 -0.006 0.000 1.032 44 S CA 1.077 59.266 58.200 -0.019 0.000 1.005 44 S CB -0.123 63.067 63.200 -0.017 0.000 0.867 44 S HN 0.326 nan 8.310 nan 0.000 0.449 45 E N 0.973 121.172 120.200 -0.002 0.000 2.085 45 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 45 E C 2.100 178.723 176.600 0.038 0.000 0.994 45 E CA 0.644 57.056 56.400 0.020 0.000 0.801 45 E CB -0.557 29.158 29.700 0.025 0.000 0.743 45 E HN 0.339 nan 8.360 nan 0.000 0.453 46 L N 1.953 123.193 121.223 0.028 0.000 1.994 46 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 46 L C 1.560 178.434 176.870 0.007 0.000 1.071 46 L CA 1.992 56.848 54.840 0.026 0.000 0.745 46 L CB -0.655 41.413 42.059 0.016 0.000 0.892 46 L HN -0.082 nan 8.230 nan 0.000 0.431 47 D N -0.257 120.143 120.400 0.001 0.000 2.123 47 D HA -0.257 4.382 4.640 -0.001 0.000 0.196 47 D C 2.138 178.438 176.300 -0.001 0.000 0.992 47 D CA 1.664 55.662 54.000 -0.003 0.000 0.833 47 D CB -0.154 40.643 40.800 -0.006 0.000 0.954 47 D HN 0.440 nan 8.370 nan 0.000 0.455 48 K N 0.608 121.010 120.400 0.004 0.000 2.057 48 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 48 K C 1.975 178.579 176.600 0.006 0.000 1.049 48 K CA 1.343 57.634 56.287 0.006 0.000 0.931 48 K CB -0.040 32.465 32.500 0.010 0.000 0.714 48 K HN 0.042 nan 8.250 nan 0.000 0.440 49 A N 1.068 123.894 122.820 0.009 0.000 1.930 49 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 49 A C 1.980 179.544 177.584 -0.033 0.000 1.175 49 A CA 1.129 53.160 52.037 -0.010 0.000 0.627 49 A CB -0.299 18.686 19.000 -0.024 0.000 0.815 49 A HN 0.309 nan 8.150 nan 0.000 0.443 50 I N -1.421 119.133 120.570 -0.028 0.000 2.703 50 I HA 0.089 4.259 4.170 -0.001 0.000 0.259 50 I C 1.799 177.909 176.117 -0.012 0.000 1.151 50 I CA 1.427 62.713 61.300 -0.024 0.000 1.470 50 I CB -1.500 36.489 38.000 -0.018 0.000 1.112 50 I HN 0.524 nan 8.210 nan 0.000 0.437 51 G N 2.780 111.575 108.800 -0.008 0.000 2.142 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.225 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.225 51 G C 0.295 175.193 174.900 -0.003 0.000 1.015 51 G CA 0.404 45.501 45.100 -0.004 0.000 0.716 51 G HN 0.621 nan 8.290 nan 0.000 0.508 52 R N -2.103 118.395 120.500 -0.004 0.000 2.716 52 R HA 0.575 4.914 4.340 -0.001 0.000 0.271 52 R C -1.050 175.248 176.300 -0.003 0.000 1.028 52 R CA -1.125 54.973 56.100 -0.003 0.000 0.883 52 R CB 0.320 30.619 30.300 -0.002 0.000 1.250 52 R HN 0.019 nan 8.270 nan 0.000 0.465 53 N N 1.083 119.781 118.700 -0.003 0.000 2.402 53 N HA 0.033 4.772 4.740 -0.001 0.000 0.259 53 N C 0.276 175.784 175.510 -0.003 0.000 1.167 53 N CA 0.342 53.390 53.050 -0.004 0.000 0.949 53 N CB 1.338 39.822 38.487 -0.004 0.000 1.212 53 N HN 0.729 nan 8.380 nan 0.000 0.493 54 T N 0.197 114.749 114.554 -0.004 0.000 3.039 54 T HA 0.024 4.373 4.350 -0.001 0.000 0.250 54 T C 0.775 175.473 174.700 -0.002 0.000 1.052 54 T CA -0.033 62.066 62.100 -0.001 0.000 1.125 54 T CB -0.172 68.696 68.868 0.001 0.000 0.908 54 T HN 0.466 nan 8.240 nan 0.000 0.473 55 N N 1.569 120.264 118.700 -0.008 0.000 2.705 55 N HA -0.151 4.588 4.740 -0.001 0.000 0.255 55 N C 0.957 176.462 175.510 -0.007 0.000 1.008 55 N CA 1.356 54.400 53.050 -0.011 0.000 0.742 55 N CB -1.529 36.952 38.487 -0.008 0.000 0.906 55 N HN 1.171 nan 8.380 nan 0.000 0.541 56 G N -2.707 106.089 108.800 -0.007 0.000 2.176 56 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.253 56 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.253 56 G C -0.095 174.821 174.900 0.025 0.000 0.979 56 G CA 0.283 45.384 45.100 0.001 0.000 0.641 56 G HN 0.875 nan 8.290 nan 0.000 0.530 57 V N 2.060 121.988 119.914 0.023 0.000 2.656 57 V HA 0.796 4.915 4.120 -0.001 0.000 0.307 57 V C 0.434 176.544 176.094 0.027 0.000 1.051 57 V CA -0.417 61.902 62.300 0.032 0.000 0.893 57 V CB 1.865 33.704 31.823 0.026 0.000 0.999 57 V HN 0.765 nan 8.190 nan 0.000 0.426 58 I N 0.761 121.351 120.570 0.034 0.000 3.108 58 I HA 0.882 5.051 4.170 -0.001 0.000 0.312 58 I C 0.249 176.382 176.117 0.027 0.000 1.095 58 I CA -0.634 60.682 61.300 0.027 0.000 1.000 58 I CB 2.547 40.564 38.000 0.028 0.000 1.229 58 I HN 0.658 nan 8.210 nan 0.000 0.454 59 T N -1.034 113.533 114.554 0.021 0.000 2.847 59 T HA 0.288 4.637 4.350 -0.001 0.000 0.279 59 T C 0.774 175.489 174.700 0.025 0.000 0.984 59 T CA -0.488 61.624 62.100 0.019 0.000 0.988 59 T CB 1.763 70.640 68.868 0.014 0.000 1.040 59 T HN 0.898 nan 8.240 nan 0.000 0.528 60 K N 0.115 120.528 120.400 0.021 0.000 2.057 60 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 60 K C 1.463 178.083 176.600 0.033 0.000 1.049 60 K CA 1.792 58.094 56.287 0.024 0.000 0.931 60 K CB -0.351 32.158 32.500 0.015 0.000 0.714 60 K HN 0.609 nan 8.250 nan 0.000 0.440 61 D N 0.832 121.248 120.400 0.026 0.000 2.104 61 D HA -0.161 4.478 4.640 -0.001 0.000 0.194 61 D C 1.727 178.049 176.300 0.037 0.000 0.994 61 D CA 1.342 55.359 54.000 0.028 0.000 0.830 61 D CB -0.081 40.729 40.800 0.017 0.000 0.959 61 D HN 0.372 nan 8.370 nan 0.000 0.452 62 E N 0.381 120.599 120.200 0.029 0.000 2.077 62 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 62 E C 2.120 178.744 176.600 0.039 0.000 0.989 62 E CA 1.002 57.417 56.400 0.025 0.000 0.800 62 E CB -0.088 29.620 29.700 0.013 0.000 0.746 62 E HN 0.208 nan 8.360 nan 0.000 0.452 63 A N 1.509 124.361 122.820 0.053 0.000 1.883 63 A HA -0.274 4.045 4.320 -0.001 0.000 0.217 63 A C 1.938 179.608 177.584 0.145 0.000 1.186 63 A CA 1.720 53.805 52.037 0.081 0.000 0.624 63 A CB -0.487 18.554 19.000 0.069 0.000 0.822 63 A HN 0.183 nan 8.150 nan 0.000 0.444 64 E N -0.656 119.631 120.200 0.145 0.000 2.150 64 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 64 E C 2.070 178.802 176.600 0.220 0.000 0.985 64 E CA 1.201 57.740 56.400 0.232 0.000 0.814 64 E CB -0.101 29.695 29.700 0.159 0.000 0.752 64 E HN 0.679 nan 8.360 nan 0.000 0.466 65 K N 1.135 121.611 120.400 0.126 0.000 2.002 65 K HA -0.147 4.172 4.320 -0.001 0.000 0.209 65 K C 2.127 178.790 176.600 0.105 0.000 1.048 65 K CA 0.999 57.340 56.287 0.090 0.000 0.930 65 K CB -0.064 32.463 32.500 0.044 0.000 0.714 65 K HN 0.074 nan 8.250 nan 0.000 0.438 66 L N 0.327 121.600 121.223 0.083 0.000 2.079 66 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 66 L C 2.518 179.535 176.870 0.246 0.000 1.081 66 L CA 1.089 55.959 54.840 0.051 0.000 0.752 66 L CB -0.575 41.396 42.059 -0.147 0.000 0.896 66 L HN 0.241 nan 8.230 nan 0.000 0.433 67 F N 1.531 121.578 119.950 0.162 0.000 2.102 67 F HA -0.248 4.278 4.527 -0.001 0.000 0.298 67 F C 2.507 178.482 175.800 0.291 0.000 1.105 67 F CA 1.715 59.874 58.000 0.266 0.000 1.239 67 F CB -0.641 38.502 39.000 0.239 0.000 0.991 67 F HN 0.113 nan 8.300 nan 0.000 0.474 68 N N 0.631 119.438 118.700 0.179 0.000 2.069 68 N HA -0.216 4.523 4.740 -0.001 0.000 0.191 68 N C 1.860 177.427 175.510 0.095 0.000 1.031 68 N CA 1.840 54.981 53.050 0.152 0.000 0.852 68 N CB -0.400 38.175 38.487 0.147 0.000 1.018 68 N HN 0.534 nan 8.380 nan 0.000 0.423 69 Q N -0.149 119.713 119.800 0.104 0.000 2.096 69 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 69 Q C 1.283 177.332 176.000 0.082 0.000 0.982 69 Q CA 1.467 57.318 55.803 0.080 0.000 0.850 69 Q CB -0.071 28.711 28.738 0.072 0.000 0.901 69 Q HN 0.411 nan 8.270 nan 0.000 0.422 70 D N -0.130 120.356 120.400 0.144 0.000 2.117 70 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 70 D C 1.997 178.376 176.300 0.131 0.000 0.982 70 D CA 0.859 54.944 54.000 0.141 0.000 0.828 70 D CB -0.195 40.758 40.800 0.254 0.000 0.967 70 D HN 0.038 nan 8.370 nan 0.000 0.464 71 V N 1.196 121.156 119.914 0.076 0.000 2.295 71 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 71 V C 2.168 178.217 176.094 -0.074 0.000 1.049 71 V CA 1.777 64.015 62.300 -0.105 0.000 1.024 71 V CB -0.423 31.008 31.823 -0.654 0.000 0.648 71 V HN 0.089 nan 8.190 nan 0.000 0.447 72 D N 0.280 120.658 120.400 -0.036 0.000 2.092 72 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 72 D C 2.182 178.471 176.300 -0.018 0.000 0.994 72 D CA 1.810 55.805 54.000 -0.008 0.000 0.828 72 D CB -0.239 40.575 40.800 0.023 0.000 0.963 72 D HN 0.369 nan 8.370 nan 0.000 0.450 73 A N 0.495 123.310 122.820 -0.009 0.000 1.940 73 A HA -0.057 4.262 4.320 -0.001 0.000 0.219 73 A C 2.351 179.909 177.584 -0.044 0.000 1.176 73 A CA 2.545 54.568 52.037 -0.024 0.000 0.631 73 A CB -0.890 18.098 19.000 -0.020 0.000 0.814 73 A HN 0.314 nan 8.150 nan 0.000 0.446 74 A N -0.644 122.156 122.820 -0.033 0.000 1.873 74 A HA 0.033 4.352 4.320 -0.001 0.000 0.215 74 A C 2.243 179.774 177.584 -0.089 0.000 1.186 74 A CA 1.723 53.736 52.037 -0.039 0.000 0.616 74 A CB -0.927 18.097 19.000 0.041 0.000 0.823 74 A HN 0.377 nan 8.150 nan 0.000 0.442 75 V N 0.534 120.388 119.914 -0.100 0.000 2.261 75 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 75 V C 2.731 178.719 176.094 -0.177 0.000 1.047 75 V CA 2.089 64.284 62.300 -0.175 0.000 1.015 75 V CB -0.837 30.922 31.823 -0.107 0.000 0.642 75 V HN 0.472 nan 8.190 nan 0.000 0.446 76 R N 0.581 121.020 120.500 -0.102 0.000 2.091 76 R HA -0.133 4.206 4.340 -0.001 0.000 0.238 76 R C 2.429 178.676 176.300 -0.088 0.000 1.136 76 R CA 1.633 57.685 56.100 -0.079 0.000 0.959 76 R CB -1.484 28.788 30.300 -0.046 0.000 0.856 76 R HN 0.589 nan 8.270 nan 0.000 0.437 77 G N 1.267 110.014 108.800 -0.090 0.000 2.421 77 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 77 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 77 G C 1.666 176.505 174.900 -0.102 0.000 1.171 77 G CA 0.546 45.596 45.100 -0.083 0.000 0.775 77 G HN 0.220 nan 8.290 nan 0.000 0.543 78 I N 0.541 121.019 120.570 -0.154 0.000 2.151 78 I HA -0.195 3.975 4.170 -0.001 0.000 0.243 78 I C 2.655 178.669 176.117 -0.172 0.000 1.080 78 I CA 0.928 62.111 61.300 -0.195 0.000 1.339 78 I CB -0.191 37.582 38.000 -0.378 0.000 1.039 78 I HN 0.122 nan 8.210 nan 0.000 0.409 79 L N -0.162 120.947 121.223 -0.190 0.000 2.275 79 L HA -0.149 4.191 4.340 -0.001 0.000 0.215 79 L C 2.334 179.170 176.870 -0.057 0.000 1.119 79 L CA 1.098 55.870 54.840 -0.114 0.000 0.790 79 L CB -0.439 41.560 42.059 -0.100 0.000 0.919 79 L HN 0.176 nan 8.230 nan 0.000 0.443 80 R N -0.739 119.727 120.500 -0.058 0.000 2.300 80 R HA 0.063 4.402 4.340 -0.001 0.000 0.199 80 R C 0.623 176.906 176.300 -0.029 0.000 0.920 80 R CA -0.149 55.929 56.100 -0.036 0.000 1.046 80 R CB 0.092 30.371 30.300 -0.035 0.000 0.984 80 R HN 0.153 nan 8.270 nan 0.000 0.493 81 N N 0.529 119.208 118.700 -0.035 0.000 2.426 81 N HA 0.102 4.841 4.740 -0.001 0.000 0.257 81 N C 0.363 175.867 175.510 -0.010 0.000 1.002 81 N CA 0.022 53.058 53.050 -0.023 0.000 0.942 81 N CB 1.711 40.181 38.487 -0.029 0.000 1.112 81 N HN 0.055 nan 8.380 nan 0.000 0.499 82 A N 4.545 127.363 122.820 -0.004 0.000 2.019 82 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 82 A C 1.780 179.370 177.584 0.010 0.000 1.164 82 A CA 1.265 53.304 52.037 0.004 0.000 0.644 82 A CB -0.061 18.940 19.000 0.003 0.000 0.805 82 A HN 0.761 nan 8.150 nan 0.000 0.449 83 K N -0.926 119.479 120.400 0.009 0.000 2.418 83 K HA 0.249 4.568 4.320 -0.001 0.000 0.195 83 K C 1.140 177.754 176.600 0.023 0.000 1.035 83 K CA 0.477 56.773 56.287 0.015 0.000 1.003 83 K CB 0.038 32.547 32.500 0.015 0.000 0.793 83 K HN 0.467 nan 8.250 nan 0.000 0.494 84 L N -0.381 120.855 121.223 0.021 0.000 2.624 84 L HA 0.096 4.435 4.340 -0.001 0.000 0.222 84 L C 2.237 179.147 176.870 0.067 0.000 1.046 84 L CA 0.082 54.942 54.840 0.034 0.000 0.872 84 L CB -0.080 41.980 42.059 0.002 0.000 1.190 84 L HN -0.031 nan 8.230 nan 0.000 0.487 85 K N 1.264 121.691 120.400 0.044 0.000 2.032 85 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 85 K C -0.630 176.042 176.600 0.121 0.000 1.048 85 K CA 1.715 58.047 56.287 0.075 0.000 0.927 85 K CB -0.667 31.855 32.500 0.036 0.000 0.712 85 K HN 0.123 nan 8.250 nan 0.000 0.441 86 P HA -0.139 nan 4.420 nan 0.000 0.215 86 P C 1.439 178.790 177.300 0.084 0.000 1.153 86 P CA 1.066 64.208 63.100 0.070 0.000 0.853 86 P CB 0.040 31.765 31.700 0.042 0.000 0.788 87 V N -1.430 118.539 119.914 0.091 0.000 2.358 87 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 87 V C 2.360 178.536 176.094 0.136 0.000 1.047 87 V CA 1.668 64.023 62.300 0.092 0.000 1.035 87 V CB -1.466 30.401 31.823 0.073 0.000 0.658 87 V HN 0.023 nan 8.190 nan 0.000 0.452 88 Y N 1.580 121.911 120.300 0.052 0.000 2.128 88 Y HA -0.277 4.272 4.550 -0.003 0.000 0.284 88 Y C 2.408 178.342 175.900 0.057 0.000 1.154 88 Y CA 2.160 60.296 58.100 0.061 0.000 1.149 88 Y CB -0.344 38.142 38.460 0.043 0.000 0.976 88 Y HN 0.292 nan 8.280 nan 0.000 0.505 89 D N -0.720 119.780 120.400 0.166 0.000 2.182 89 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 89 D C 2.378 178.683 176.300 0.008 0.000 0.986 89 D CA 1.612 55.657 54.000 0.075 0.000 0.847 89 D CB -0.465 40.397 40.800 0.104 0.000 0.942 89 D HN 0.494 nan 8.370 nan 0.000 0.467 90 S N -0.622 115.094 115.700 0.026 0.000 2.489 90 S HA -0.002 4.467 4.470 -0.001 0.000 0.228 90 S C 0.999 175.625 174.600 0.044 0.000 0.995 90 S CA -0.074 58.146 58.200 0.033 0.000 0.934 90 S CB -0.159 63.066 63.200 0.042 0.000 0.771 90 S HN 0.097 nan 8.310 nan 0.000 0.522 91 L N 2.975 124.198 121.223 -0.001 0.000 2.421 91 L HA 0.377 4.717 4.340 -0.001 0.000 0.263 91 L C 0.507 177.335 176.870 -0.069 0.000 1.122 91 L CA -0.979 53.866 54.840 0.009 0.000 0.804 91 L CB 0.518 42.564 42.059 -0.021 0.000 1.150 91 L HN 0.361 nan 8.230 nan 0.000 0.457 92 D N 1.216 121.584 120.400 -0.053 0.000 2.371 92 D HA 0.050 4.689 4.640 -0.001 0.000 0.242 92 D C 0.774 176.985 176.300 -0.148 0.000 1.218 92 D CA -0.115 53.830 54.000 -0.092 0.000 0.945 92 D CB 1.409 42.150 40.800 -0.098 0.000 1.137 92 D HN 0.584 nan 8.370 nan 0.000 0.464 93 A N 1.033 123.783 122.820 -0.116 0.000 1.972 93 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 93 A C 2.341 179.847 177.584 -0.131 0.000 1.169 93 A CA 1.390 53.369 52.037 -0.096 0.000 0.635 93 A CB -0.782 18.208 19.000 -0.017 0.000 0.810 93 A HN 0.455 nan 8.150 nan 0.000 0.446 94 V N -0.063 119.712 119.914 -0.231 0.000 2.307 94 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 94 V C 2.581 178.356 176.094 -0.532 0.000 1.045 94 V CA 2.188 64.187 62.300 -0.501 0.000 1.024 94 V CB -0.818 30.576 31.823 -0.714 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.308 119.948 120.500 -0.406 0.000 2.115 95 R HA -0.068 4.271 4.340 -0.001 0.000 0.230 95 R C 2.525 178.694 176.300 -0.219 0.000 1.111 95 R CA 1.015 56.908 56.100 -0.345 0.000 0.976 95 R CB -0.324 29.880 30.300 -0.160 0.000 0.870 95 R HN 0.476 nan 8.270 nan 0.000 0.445 96 R N 0.455 120.832 120.500 -0.204 0.000 2.091 96 R HA -0.127 4.212 4.340 -0.001 0.000 0.238 96 R C 2.329 178.624 176.300 -0.008 0.000 1.136 96 R CA 1.519 57.507 56.100 -0.188 0.000 0.959 96 R CB -0.372 29.689 30.300 -0.399 0.000 0.856 96 R HN 0.207 nan 8.270 nan 0.000 0.437 97 A N 1.149 123.920 122.820 -0.082 0.000 1.902 97 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 97 A C 2.378 179.891 177.584 -0.118 0.000 1.181 97 A CA 1.698 53.718 52.037 -0.029 0.000 0.623 97 A CB -0.671 18.395 19.000 0.109 0.000 0.818 97 A HN 0.411 nan 8.150 nan 0.000 0.443 98 A N -0.105 122.507 122.820 -0.346 0.000 1.908 98 A HA 0.103 4.423 4.320 -0.001 0.000 0.218 98 A C 2.506 179.932 177.584 -0.264 0.000 1.181 98 A CA 2.255 53.961 52.037 -0.552 0.000 0.627 98 A CB -1.030 17.104 19.000 -1.444 0.000 0.818 98 A HN 1.084 nan 8.150 nan 0.000 0.445 99 A N -0.016 122.802 122.820 -0.004 0.000 1.877 99 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 99 A C 2.115 179.779 177.584 0.133 0.000 1.186 99 A CA 1.589 53.787 52.037 0.268 0.000 0.620 99 A CB -0.649 18.594 19.000 0.404 0.000 0.822 99 A HN 0.504 nan 8.150 nan 0.000 0.443 100 I N 0.047 120.688 120.570 0.119 0.000 2.226 100 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 100 I C 2.513 178.670 176.117 0.066 0.000 1.100 100 I CA 1.374 62.715 61.300 0.069 0.000 1.374 100 I CB -0.491 37.535 38.000 0.042 0.000 1.057 100 I HN 0.423 nan 8.210 nan 0.000 0.413 101 N N 1.359 120.077 118.700 0.031 0.000 2.036 101 N HA -0.219 4.520 4.740 -0.001 0.000 0.195 101 N C 1.968 177.539 175.510 0.102 0.000 1.037 101 N CA 1.907 54.989 53.050 0.054 0.000 0.855 101 N CB -0.140 38.374 38.487 0.045 0.000 1.033 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N 0.020 119.626 119.600 0.009 0.000 2.080 102 M HA -0.156 4.323 4.480 -0.001 0.000 0.260 102 M C 2.259 178.489 176.300 -0.117 0.000 1.068 102 M CA 1.256 56.454 55.300 -0.170 0.000 1.109 102 M CB -0.275 32.105 32.600 -0.367 0.000 1.342 102 M HN -0.034 nan 8.290 nan 0.000 0.405 103 V N -0.242 119.647 119.914 -0.042 0.000 2.358 103 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 103 V C 2.103 178.219 176.094 0.037 0.000 1.047 103 V CA 1.750 64.034 62.300 -0.028 0.000 1.035 103 V CB -0.791 31.015 31.823 -0.029 0.000 0.658 103 V HN 0.346 nan 8.190 nan 0.000 0.452 104 F N 0.683 120.611 119.950 -0.037 0.000 2.091 104 F HA -0.280 4.246 4.527 -0.002 0.000 0.299 104 F C 2.604 178.417 175.800 0.023 0.000 1.103 104 F CA 2.498 60.501 58.000 0.004 0.000 1.228 104 F CB -0.172 38.850 39.000 0.038 0.000 0.984 104 F HN 0.135 nan 8.300 nan 0.000 0.477 105 Q N -0.592 119.377 119.800 0.280 0.000 2.096 105 Q HA -0.126 4.214 4.340 -0.001 0.000 0.197 105 Q C 1.823 177.877 176.000 0.090 0.000 0.964 105 Q CA 1.612 57.547 55.803 0.221 0.000 0.838 105 Q CB 0.034 28.927 28.738 0.257 0.000 0.906 105 Q HN 0.482 nan 8.270 nan 0.000 0.444 106 M N -0.902 118.705 119.600 0.012 0.000 2.331 106 M HA 0.258 4.738 4.480 -0.001 0.000 0.266 106 M C 0.532 176.816 176.300 -0.026 0.000 1.055 106 M CA 0.408 55.706 55.300 -0.003 0.000 1.048 106 M CB 1.684 34.250 32.600 -0.057 0.000 1.460 106 M HN 0.288 nan 8.290 nan 0.000 0.519 107 G N 1.392 110.160 108.800 -0.053 0.000 2.860 107 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.553 107 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.553 107 G C -0.009 174.861 174.900 -0.051 0.000 1.439 107 G CA -0.142 44.921 45.100 -0.062 0.000 0.879 107 G HN 0.486 nan 8.290 nan 0.000 0.545 108 E N -0.420 119.752 120.200 -0.047 0.000 2.153 108 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 108 E C 2.811 179.405 176.600 -0.009 0.000 0.988 108 E CA 1.952 58.332 56.400 -0.033 0.000 0.811 108 E CB -0.169 29.510 29.700 -0.035 0.000 0.746 108 E HN 0.778 nan 8.360 nan 0.000 0.466 109 T N -1.906 112.643 114.554 -0.008 0.000 2.857 109 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 109 T C 2.072 176.793 174.700 0.036 0.000 1.048 109 T CA 0.947 63.053 62.100 0.010 0.000 1.139 109 T CB -0.504 68.364 68.868 -0.000 0.000 0.874 109 T HN 0.193 nan 8.240 nan 0.000 0.455 110 G N 0.262 109.083 108.800 0.034 0.000 2.509 110 G HA2 0.003 3.962 3.960 -0.001 0.000 0.218 110 G HA3 0.003 3.962 3.960 -0.001 0.000 0.218 110 G C 1.412 176.392 174.900 0.132 0.000 1.124 110 G CA 0.618 45.762 45.100 0.074 0.000 0.776 110 G HN 0.497 nan 8.290 nan 0.000 0.547 111 V N 0.232 120.199 119.914 0.088 0.000 3.578 111 V HA 0.482 4.601 4.120 -0.001 0.000 0.290 111 V C 2.578 178.814 176.094 0.236 0.000 1.376 111 V CA 1.054 63.450 62.300 0.160 0.000 1.083 111 V CB 0.098 31.860 31.823 -0.102 0.000 0.911 111 V HN 0.351 nan 8.190 nan 0.000 0.433 112 A N 0.510 123.411 122.820 0.136 0.000 1.986 112 A HA -0.107 4.213 4.320 -0.001 0.000 0.220 112 A C 2.111 179.748 177.584 0.088 0.000 1.171 112 A CA 1.937 54.027 52.037 0.089 0.000 0.640 112 A CB -0.908 18.121 19.000 0.049 0.000 0.811 112 A HN 0.727 nan 8.150 nan 0.000 0.451 113 G N -2.611 106.239 108.800 0.084 0.000 2.920 113 G HA2 0.168 4.127 3.960 -0.001 0.000 0.208 113 G HA3 0.168 4.127 3.960 -0.001 0.000 0.208 113 G C 0.611 175.433 174.900 -0.131 0.000 1.159 113 G CA 0.053 45.126 45.100 -0.045 0.000 0.784 113 G HN 0.414 nan 8.290 nan 0.000 0.535 114 F N 1.374 121.315 119.950 -0.015 0.000 2.676 114 F HA 0.158 4.684 4.527 -0.003 0.000 0.300 114 F C 2.296 178.078 175.800 -0.030 0.000 1.160 114 F CA 0.062 58.048 58.000 -0.023 0.000 1.401 114 F CB -0.089 38.881 39.000 -0.050 0.000 1.037 114 F HN -0.021 nan 8.300 nan 0.000 0.522 115 T N -0.406 114.193 114.554 0.076 0.000 2.653 115 T HA -0.252 4.097 4.350 -0.001 0.000 0.268 115 T C 1.953 176.667 174.700 0.023 0.000 1.035 115 T CA 1.819 63.943 62.100 0.040 0.000 1.154 115 T CB -0.164 68.711 68.868 0.012 0.000 0.862 115 T HN 0.292 nan 8.240 nan 0.000 0.441 116 N N 0.879 119.582 118.700 0.005 0.000 2.142 116 N HA -0.003 4.736 4.740 -0.001 0.000 0.186 116 N C 2.236 177.749 175.510 0.005 0.000 1.023 116 N CA 0.907 53.954 53.050 -0.006 0.000 0.852 116 N CB -0.529 37.944 38.487 -0.023 0.000 0.998 116 N HN 0.269 nan 8.380 nan 0.000 0.424 117 S N 1.466 117.192 115.700 0.043 0.000 2.359 117 S HA -0.005 4.464 4.470 -0.001 0.000 0.224 117 S C 2.160 176.758 174.600 -0.003 0.000 1.035 117 S CA 0.707 58.941 58.200 0.057 0.000 1.018 117 S CB -0.281 63.040 63.200 0.202 0.000 0.876 117 S HN 0.236 nan 8.310 nan 0.000 0.448 118 L N 0.902 122.135 121.223 0.017 0.000 2.012 118 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 118 L C 2.724 179.579 176.870 -0.026 0.000 1.073 118 L CA 1.468 56.301 54.840 -0.013 0.000 0.748 118 L CB -0.487 41.584 42.059 0.020 0.000 0.891 118 L HN 0.263 nan 8.230 nan 0.000 0.431 119 R N 0.285 120.772 120.500 -0.021 0.000 2.083 119 R HA -0.198 4.141 4.340 -0.001 0.000 0.237 119 R C 2.372 178.631 176.300 -0.068 0.000 1.137 119 R CA 1.786 57.864 56.100 -0.037 0.000 0.951 119 R CB -0.193 30.088 30.300 -0.031 0.000 0.851 119 R HN 0.263 nan 8.270 nan 0.000 0.434 120 M N 0.361 119.919 119.600 -0.070 0.000 2.159 120 M HA -0.183 4.296 4.480 -0.001 0.000 0.263 120 M C 2.251 178.451 176.300 -0.167 0.000 1.063 120 M CA 1.541 56.778 55.300 -0.106 0.000 1.110 120 M CB -0.216 32.342 32.600 -0.070 0.000 1.374 120 M HN 0.209 nan 8.290 nan 0.000 0.411 121 L N -0.363 120.790 121.223 -0.117 0.000 2.046 121 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 121 L C 2.652 179.443 176.870 -0.131 0.000 1.077 121 L CA 1.434 56.223 54.840 -0.085 0.000 0.747 121 L CB -0.649 41.383 42.059 -0.044 0.000 0.896 121 L HN 0.387 nan 8.230 nan 0.000 0.432 122 Q N -0.104 119.643 119.800 -0.088 0.000 2.167 122 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 122 Q C 2.088 178.002 176.000 -0.144 0.000 0.970 122 Q CA 1.318 57.078 55.803 -0.072 0.000 0.855 122 Q CB 0.097 28.814 28.738 -0.034 0.000 0.911 122 Q HN 0.532 nan 8.270 nan 0.000 0.438 123 Q N 0.046 119.731 119.800 -0.192 0.000 2.488 123 Q HA -0.044 4.296 4.340 -0.001 0.000 0.211 123 Q C -0.300 175.466 176.000 -0.391 0.000 0.967 123 Q CA 0.485 56.153 55.803 -0.226 0.000 0.926 123 Q CB 0.282 28.911 28.738 -0.182 0.000 0.992 123 Q HN 0.212 nan 8.270 nan 0.000 0.506 124 K N 0.345 120.345 120.400 -0.666 0.000 3.071 124 K HA -0.203 4.117 4.320 -0.001 0.000 0.265 124 K C -0.786 175.042 176.600 -1.287 0.000 1.060 124 K CA 0.528 55.963 56.287 -1.420 0.000 0.767 124 K CB -1.318 30.659 32.500 -0.872 0.000 1.241 124 K HN 0.279 nan 8.250 nan 0.000 0.486 125 R N 0.252 120.297 120.500 -0.757 0.000 3.171 125 R HA 0.091 4.430 4.340 -0.001 0.000 0.241 125 R C 0.646 176.806 176.300 -0.234 0.000 1.421 125 R CA -0.290 55.562 56.100 -0.412 0.000 1.444 125 R CB -0.144 30.023 30.300 -0.222 0.000 1.247 125 R HN 0.295 nan 8.270 nan 0.000 0.636 126 W N 0.705 122.009 121.300 0.007 0.000 2.381 126 W HA -0.134 4.526 4.660 0.000 0.000 0.301 126 W C 1.227 177.761 176.519 0.026 0.000 1.205 126 W CA 0.348 57.706 57.345 0.022 0.000 1.285 126 W CB 0.066 29.547 29.460 0.035 0.000 1.133 126 W HN 0.393 nan 8.180 nan 0.000 0.521 127 D N 0.293 120.824 120.400 0.219 0.000 2.117 127 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 127 D C 1.778 178.128 176.300 0.083 0.000 0.982 127 D CA 1.459 55.539 54.000 0.134 0.000 0.828 127 D CB -0.474 40.382 40.800 0.093 0.000 0.967 127 D HN 0.233 nan 8.370 nan 0.000 0.464 128 E N 0.422 120.649 120.200 0.046 0.000 2.077 128 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 128 E C 2.096 178.713 176.600 0.028 0.000 0.989 128 E CA 1.041 57.451 56.400 0.017 0.000 0.800 128 E CB -0.087 29.603 29.700 -0.017 0.000 0.746 128 E HN 0.209 nan 8.360 nan 0.000 0.452 129 A N 1.480 124.326 122.820 0.044 0.000 1.908 129 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 129 A C 2.404 180.044 177.584 0.094 0.000 1.181 129 A CA 1.853 53.922 52.037 0.054 0.000 0.627 129 A CB -0.792 18.249 19.000 0.068 0.000 0.818 129 A HN 0.309 nan 8.150 nan 0.000 0.445 130 A N -0.639 122.261 122.820 0.134 0.000 1.908 130 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 130 A C 2.253 179.881 177.584 0.074 0.000 1.181 130 A CA 1.872 53.995 52.037 0.143 0.000 0.627 130 A CB -1.017 18.073 19.000 0.150 0.000 0.818 130 A HN 0.413 nan 8.150 nan 0.000 0.445 131 V N 1.112 121.049 119.914 0.039 0.000 2.287 131 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 131 V C 2.524 178.607 176.094 -0.017 0.000 1.053 131 V CA 2.225 64.518 62.300 -0.011 0.000 1.027 131 V CB -0.919 30.900 31.823 -0.007 0.000 0.646 131 V HN 0.747 nan 8.190 nan 0.000 0.447 132 N N 0.070 118.781 118.700 0.018 0.000 2.142 132 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 132 N C 1.910 177.471 175.510 0.085 0.000 1.023 132 N CA 1.395 54.460 53.050 0.026 0.000 0.852 132 N CB -0.074 38.428 38.487 0.025 0.000 0.998 132 N HN 0.423 nan 8.380 nan 0.000 0.424 133 L N 0.880 122.208 121.223 0.174 0.000 2.079 133 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 133 L C 2.477 179.562 176.870 0.359 0.000 1.081 133 L CA 1.295 56.374 54.840 0.399 0.000 0.752 133 L CB -0.375 41.954 42.059 0.450 0.000 0.896 133 L HN 0.177 nan 8.230 nan 0.000 0.433 134 A N -0.595 122.237 122.820 0.021 0.000 2.119 134 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 134 A C 1.343 178.762 177.584 -0.275 0.000 1.153 134 A CA 0.705 52.487 52.037 -0.424 0.000 0.692 134 A CB -0.271 18.180 19.000 -0.914 0.000 0.799 134 A HN 0.258 nan 8.150 nan 0.000 0.458 135 K N 1.797 122.151 120.400 -0.077 0.000 2.502 135 K HA 0.227 4.546 4.320 -0.001 0.000 0.244 135 K C -0.597 176.013 176.600 0.017 0.000 1.249 135 K CA 0.222 56.487 56.287 -0.037 0.000 1.193 135 K CB -0.155 32.317 32.500 -0.047 0.000 1.674 135 K HN 0.507 nan 8.250 nan 0.000 0.302 136 S N -1.312 114.457 115.700 0.115 0.000 2.550 136 S HA 0.285 4.754 4.470 -0.001 0.000 0.270 136 S C 0.520 175.265 174.600 0.241 0.000 1.145 136 S CA -1.174 57.131 58.200 0.175 0.000 0.852 136 S CB 1.973 65.420 63.200 0.411 0.000 1.119 136 S HN 0.448 nan 8.310 nan 0.000 0.465 137 R N -0.068 120.559 120.500 0.211 0.000 2.091 137 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 137 R C 1.873 178.357 176.300 0.307 0.000 1.136 137 R CA 2.242 58.469 56.100 0.213 0.000 0.959 137 R CB -0.497 29.908 30.300 0.175 0.000 0.856 137 R HN 0.801 nan 8.270 nan 0.000 0.437 138 W N 0.672 122.112 121.300 0.233 0.000 2.301 138 W HA -0.337 4.323 4.660 -0.000 0.000 0.325 138 W C 1.944 178.600 176.519 0.228 0.000 1.250 138 W CA 2.098 59.594 57.345 0.252 0.000 1.261 138 W CB -1.154 28.527 29.460 0.369 0.000 1.157 138 W HN 0.223 nan 8.180 nan 0.000 0.473 139 Y N 1.493 121.755 120.300 -0.063 0.000 2.145 139 Y HA -0.265 4.284 4.550 -0.001 0.000 0.286 139 Y C 2.279 178.084 175.900 -0.158 0.000 1.145 139 Y CA 2.790 60.701 58.100 -0.315 0.000 1.148 139 Y CB -1.016 37.352 38.460 -0.153 0.000 0.981 139 Y HN 0.041 nan 8.280 nan 0.000 0.507 140 N N -0.531 118.223 118.700 0.090 0.000 2.120 140 N HA -0.189 4.550 4.740 -0.001 0.000 0.188 140 N C 1.680 177.151 175.510 -0.066 0.000 1.024 140 N CA 1.593 54.652 53.050 0.015 0.000 0.852 140 N CB -0.106 38.438 38.487 0.096 0.000 1.003 140 N HN 0.377 nan 8.380 nan 0.000 0.424 141 Q N -0.589 119.198 119.800 -0.022 0.000 2.163 141 Q HA 0.048 4.387 4.340 -0.001 0.000 0.198 141 Q C 0.466 176.426 176.000 -0.067 0.000 0.954 141 Q CA 1.056 56.849 55.803 -0.017 0.000 0.851 141 Q CB -0.024 28.744 28.738 0.050 0.000 0.928 141 Q HN 0.447 nan 8.270 nan 0.000 0.459 142 T N -1.660 112.815 114.554 -0.132 0.000 3.401 142 T HA 0.295 4.644 4.350 -0.001 0.000 0.341 142 T C -2.282 172.200 174.700 -0.363 0.000 1.674 142 T CA -1.590 60.406 62.100 -0.174 0.000 1.600 142 T CB 1.358 70.194 68.868 -0.053 0.000 0.974 142 T HN -0.098 nan 8.240 nan 0.000 0.672 143 P HA -0.055 nan 4.420 nan 0.000 0.216 143 P C 1.153 178.172 177.300 -0.469 0.000 1.153 143 P CA 0.996 63.681 63.100 -0.692 0.000 0.844 143 P CB 0.243 31.558 31.700 -0.641 0.000 0.787 144 N N -0.142 118.389 118.700 -0.282 0.000 2.142 144 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 144 N C 2.009 177.422 175.510 -0.161 0.000 1.023 144 N CA 0.917 53.853 53.050 -0.190 0.000 0.852 144 N CB -0.836 37.571 38.487 -0.133 0.000 0.998 144 N HN 0.134 nan 8.380 nan 0.000 0.424 145 R N 0.723 121.142 120.500 -0.134 0.000 2.066 145 R HA 0.002 4.341 4.340 -0.001 0.000 0.232 145 R C 1.925 178.188 176.300 -0.061 0.000 1.131 145 R CA 1.333 57.405 56.100 -0.045 0.000 0.955 145 R CB -0.254 30.075 30.300 0.047 0.000 0.851 145 R HN 0.187 nan 8.270 nan 0.000 0.432 146 A N 1.410 124.046 122.820 -0.307 0.000 1.908 146 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 146 A C 2.036 179.509 177.584 -0.185 0.000 1.181 146 A CA 1.669 53.344 52.037 -0.604 0.000 0.627 146 A CB -0.378 17.880 19.000 -1.237 0.000 0.818 146 A HN 0.341 nan 8.150 nan 0.000 0.445 147 K N -0.695 119.630 120.400 -0.126 0.000 2.063 147 K HA -0.161 4.159 4.320 -0.001 0.000 0.208 147 K C 2.349 178.958 176.600 0.014 0.000 1.048 147 K CA 1.606 57.899 56.287 0.010 0.000 0.928 147 K CB -0.200 32.283 32.500 -0.027 0.000 0.713 147 K HN 0.426 nan 8.250 nan 0.000 0.442 148 R N 0.312 120.787 120.500 -0.042 0.000 2.073 148 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 148 R C 2.339 178.713 176.300 0.123 0.000 1.134 148 R CA 1.294 57.343 56.100 -0.085 0.000 0.952 148 R CB -0.456 29.634 30.300 -0.350 0.000 0.850 148 R HN 0.020 nan 8.270 nan 0.000 0.433 149 V N 1.496 121.547 119.914 0.230 0.000 2.343 149 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 149 V C 2.291 178.546 176.094 0.267 0.000 1.051 149 V CA 1.678 64.152 62.300 0.289 0.000 1.036 149 V CB -0.387 31.738 31.823 0.503 0.000 0.654 149 V HN 0.271 nan 8.190 nan 0.000 0.451 150 I N -0.099 120.684 120.570 0.355 0.000 2.226 150 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 150 I C 2.563 178.824 176.117 0.239 0.000 1.100 150 I CA 1.835 63.366 61.300 0.385 0.000 1.374 150 I CB -0.647 37.533 38.000 0.299 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 T N 0.173 114.808 114.554 0.136 0.000 2.720 151 T HA -0.178 4.171 4.350 -0.001 0.000 0.268 151 T C 1.877 176.583 174.700 0.009 0.000 1.037 151 T CA 2.083 64.224 62.100 0.067 0.000 1.144 151 T CB -0.346 68.543 68.868 0.035 0.000 0.864 151 T HN 0.408 nan 8.240 nan 0.000 0.444 152 T N 1.601 116.144 114.554 -0.018 0.000 2.746 152 T HA -0.049 4.300 4.350 -0.001 0.000 0.267 152 T C 1.571 176.106 174.700 -0.275 0.000 1.039 152 T CA 1.032 63.011 62.100 -0.201 0.000 1.142 152 T CB -0.491 68.221 68.868 -0.260 0.000 0.866 152 T HN 0.265 nan 8.240 nan 0.000 0.444 153 F N 1.266 121.157 119.950 -0.099 0.000 2.186 153 F HA 0.092 4.619 4.527 -0.001 0.000 0.299 153 F C 2.572 178.244 175.800 -0.213 0.000 1.090 153 F CA 0.564 58.484 58.000 -0.133 0.000 1.307 153 F CB -0.423 38.613 39.000 0.060 0.000 1.019 153 F HN -0.011 nan 8.300 nan 0.000 0.489 154 R N -0.064 120.500 120.500 0.106 0.000 2.075 154 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 154 R C 2.101 178.312 176.300 -0.149 0.000 1.126 154 R CA 2.067 58.209 56.100 0.070 0.000 0.963 154 R CB -0.355 30.012 30.300 0.112 0.000 0.858 154 R HN 0.408 nan 8.270 nan 0.000 0.435 155 T N -4.527 109.909 114.554 -0.196 0.000 3.023 155 T HA 0.195 4.544 4.350 -0.001 0.000 0.249 155 T C 1.292 175.791 174.700 -0.336 0.000 1.050 155 T CA 0.525 62.496 62.100 -0.216 0.000 1.088 155 T CB 0.593 69.390 68.868 -0.119 0.000 0.946 155 T HN 0.381 nan 8.240 nan 0.000 0.480 156 G N 1.975 110.513 108.800 -0.436 0.000 2.179 156 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.257 156 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.257 156 G C 0.234 174.892 174.900 -0.404 0.000 1.010 156 G CA 0.840 45.658 45.100 -0.471 0.000 0.736 156 G HN 1.244 nan 8.290 nan 0.000 0.513 157 T N -4.496 109.847 114.554 -0.352 0.000 2.926 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.289 157 T C 0.434 174.947 174.700 -0.313 0.000 1.054 157 T CA -0.574 61.360 62.100 -0.276 0.000 1.015 157 T CB 1.429 70.239 68.868 -0.097 0.000 1.167 157 T HN 0.294 nan 8.240 nan 0.000 0.526 158 W N 0.254 121.553 121.300 -0.002 0.000 3.325 158 W HA 0.256 4.915 4.660 -0.001 0.000 0.370 158 W C 0.811 177.388 176.519 0.096 0.000 1.169 158 W CA -0.601 56.777 57.345 0.054 0.000 1.874 158 W CB 0.099 29.573 29.460 0.024 0.000 1.076 158 W HN 0.741 nan 8.180 nan 0.000 0.684 159 D N 0.766 121.289 120.400 0.205 0.000 2.182 159 D HA -0.199 4.440 4.640 -0.001 0.000 0.201 159 D C 2.216 178.583 176.300 0.112 0.000 0.986 159 D CA 1.577 55.656 54.000 0.132 0.000 0.847 159 D CB -0.405 40.430 40.800 0.059 0.000 0.942 159 D HN 0.182 nan 8.370 nan 0.000 0.467 160 A N -0.984 121.905 122.820 0.114 0.000 2.168 160 A HA -0.093 4.226 4.320 -0.001 0.000 0.215 160 A C 1.131 178.590 177.584 -0.208 0.000 1.152 160 A CA 0.778 52.780 52.037 -0.058 0.000 0.716 160 A CB -0.350 18.573 19.000 -0.128 0.000 0.794 160 A HN 0.291 nan 8.150 nan 0.000 0.465 161 Y N -2.165 118.207 120.300 0.121 0.000 2.432 161 Y HA 0.208 4.757 4.550 -0.001 0.000 0.252 161 Y C 2.001 177.927 175.900 0.044 0.000 1.097 161 Y CA -0.045 58.109 58.100 0.090 0.000 1.250 161 Y CB 0.468 39.008 38.460 0.135 0.000 1.245 161 Y HN 0.027 nan 8.280 nan 0.000 0.522 162 K N 1.174 121.690 120.400 0.192 0.000 2.148 162 K HA -0.168 4.151 4.320 -0.001 0.000 0.204 162 K C 1.475 178.110 176.600 0.057 0.000 1.050 162 K CA 1.251 57.604 56.287 0.110 0.000 0.942 162 K CB -0.157 32.409 32.500 0.111 0.000 0.724 162 K HN 0.309 nan 8.250 nan 0.000 0.446 163 N N 0.417 119.143 118.700 0.044 0.000 2.396 163 N HA -0.043 4.696 4.740 -0.001 0.000 0.180 163 N C 0.664 176.181 175.510 0.012 0.000 1.028 163 N CA 0.475 53.535 53.050 0.018 0.000 0.893 163 N CB 0.133 38.623 38.487 0.004 0.000 0.967 163 N HN 0.036 nan 8.380 nan 0.000 0.440 164 L N 0.000 121.237 121.223 0.023 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.020 0.000 0.813 164 L CB 0.000 42.072 42.059 0.021 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502