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 3hh3_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 0.000 175.764 176.300 -0.893 0.000 1.140 1 M CA 0.000 54.753 55.300 -0.912 0.000 0.988 1 M CB 0.000 31.637 32.600 -1.604 0.000 1.302 2 N N 1.967 120.225 118.700 -0.737 0.000 3.106 2 N HA 0.472 5.211 4.740 -0.001 0.000 0.253 2 N C -0.130 175.248 175.510 -0.221 0.000 1.506 2 N CA -0.742 52.130 53.050 -0.297 0.000 0.876 2 N CB 0.245 38.705 38.487 -0.045 0.000 1.452 2 N HN 0.538 nan 8.380 nan 0.000 0.542 3 I N -0.277 120.279 120.570 -0.024 0.000 2.264 3 I HA 0.001 4.171 4.170 -0.001 0.000 0.248 3 I C 1.108 177.095 176.117 -0.217 0.000 1.111 3 I CA 1.404 62.629 61.300 -0.124 0.000 1.382 3 I CB -0.522 37.363 38.000 -0.191 0.000 1.060 3 I HN 0.599 nan 8.210 nan 0.000 0.418 4 F N 0.989 120.879 119.950 -0.099 0.000 2.102 4 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 4 F C 2.519 178.374 175.800 0.091 0.000 1.105 4 F CA 1.880 59.882 58.000 0.003 0.000 1.239 4 F CB -0.735 38.245 39.000 -0.034 0.000 0.991 4 F HN 0.105 nan 8.300 nan 0.000 0.474 5 E N -0.172 120.092 120.200 0.106 0.000 2.106 5 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 5 E C 2.203 178.738 176.600 -0.108 0.000 0.984 5 E CA 1.196 57.581 56.400 -0.025 0.000 0.806 5 E CB -0.277 29.337 29.700 -0.144 0.000 0.750 5 E HN 0.434 nan 8.360 nan 0.000 0.458 6 M N 0.709 120.163 119.600 -0.244 0.000 2.067 6 M HA -0.181 4.299 4.480 -0.001 0.000 0.260 6 M C 2.138 178.355 176.300 -0.138 0.000 1.069 6 M CA 1.530 56.606 55.300 -0.373 0.000 1.117 6 M CB -0.000 32.323 32.600 -0.462 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.278 120.891 121.223 -0.090 0.000 2.141 7 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 7 L C 2.611 179.417 176.870 -0.107 0.000 1.094 7 L CA 0.853 55.633 54.840 -0.099 0.000 0.763 7 L CB -0.569 41.368 42.059 -0.204 0.000 0.908 7 L HN 0.327 nan 8.230 nan 0.000 0.437 8 R N 0.947 121.409 120.500 -0.064 0.000 2.081 8 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 8 R C 1.989 178.246 176.300 -0.071 0.000 1.131 8 R CA 1.688 57.693 56.100 -0.159 0.000 0.960 8 R CB -0.601 29.656 30.300 -0.072 0.000 0.856 8 R HN 0.266 nan 8.270 nan 0.000 0.436 9 I N 0.504 121.077 120.570 0.004 0.000 2.179 9 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 9 I C 1.482 177.643 176.117 0.073 0.000 1.088 9 I CA 1.706 63.044 61.300 0.064 0.000 1.357 9 I CB -0.312 37.796 38.000 0.181 0.000 1.051 9 I HN 0.188 nan 8.210 nan 0.000 0.409 10 D N 0.239 120.703 120.400 0.107 0.000 2.183 10 D HA -0.117 4.522 4.640 -0.001 0.000 0.203 10 D C 2.032 178.376 176.300 0.073 0.000 0.969 10 D CA 1.003 55.073 54.000 0.117 0.000 0.842 10 D CB -0.033 40.869 40.800 0.171 0.000 0.957 10 D HN 0.356 nan 8.370 nan 0.000 0.484 11 E N -0.086 120.128 120.200 0.023 0.000 2.389 11 E HA 0.228 4.577 4.350 -0.001 0.000 0.199 11 E C 1.343 177.947 176.600 0.005 0.000 0.978 11 E CA 0.408 56.837 56.400 0.049 0.000 0.912 11 E CB 0.849 30.578 29.700 0.048 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.703 110.472 108.800 -0.052 0.000 2.750 12 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.228 12 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.228 12 G C -0.900 173.937 174.900 -0.106 0.000 1.367 12 G CA -0.091 44.959 45.100 -0.083 0.000 0.871 12 G HN 0.184 nan 8.290 nan 0.000 0.560 13 L N -0.108 121.050 121.223 -0.108 0.000 2.482 13 L HA 0.852 5.191 4.340 -0.001 0.000 0.269 13 L C -0.166 176.650 176.870 -0.089 0.000 0.967 13 L CA -0.611 54.179 54.840 -0.082 0.000 0.851 13 L CB 1.661 43.677 42.059 -0.073 0.000 1.242 13 L HN 0.814 nan 8.230 nan 0.000 0.404 14 R N 5.210 125.676 120.500 -0.057 0.000 2.575 14 R HA 0.512 4.852 4.340 -0.001 0.000 0.293 14 R C 0.007 176.355 176.300 0.080 0.000 0.983 14 R CA -0.717 55.347 56.100 -0.060 0.000 0.887 14 R CB 1.986 32.107 30.300 -0.299 0.000 1.184 14 R HN 0.702 nan 8.270 nan 0.000 0.445 15 L N 1.443 122.702 121.223 0.060 0.000 2.567 15 L HA 0.216 4.555 4.340 -0.001 0.000 0.225 15 L C 0.194 177.119 176.870 0.093 0.000 1.119 15 L CA 0.706 55.590 54.840 0.073 0.000 0.871 15 L CB -0.041 42.041 42.059 0.040 0.000 1.036 15 L HN 0.329 nan 8.230 nan 0.000 0.459 16 K N 0.615 121.088 120.400 0.122 0.000 2.267 16 K HA 0.484 4.803 4.320 -0.001 0.000 0.246 16 K C -0.357 176.373 176.600 0.217 0.000 0.954 16 K CA -0.976 55.388 56.287 0.128 0.000 0.824 16 K CB 2.706 35.263 32.500 0.094 0.000 1.167 16 K HN -0.112 nan 8.250 nan 0.000 0.431 17 I N 3.310 123.973 120.570 0.155 0.000 2.826 17 I HA -0.145 4.024 4.170 -0.001 0.000 0.295 17 I C -0.174 176.103 176.117 0.268 0.000 1.213 17 I CA 0.543 61.936 61.300 0.155 0.000 1.436 17 I CB -0.407 37.619 38.000 0.044 0.000 1.348 17 I HN 0.543 nan 8.210 nan 0.000 0.570 18 Y N 4.382 124.783 120.300 0.168 0.000 2.638 18 Y HA 0.657 5.206 4.550 -0.001 0.000 0.339 18 Y C -1.064 174.940 175.900 0.173 0.000 1.084 18 Y CA -1.676 56.516 58.100 0.154 0.000 1.068 18 Y CB 0.870 39.385 38.460 0.092 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.480 19 K N 2.218 122.732 120.400 0.189 0.000 2.183 19 K HA 0.210 4.529 4.320 -0.001 0.000 0.274 19 K C -0.786 175.875 176.600 0.102 0.000 1.009 19 K CA -0.811 55.471 56.287 -0.008 0.000 0.888 19 K CB 0.954 33.397 32.500 -0.095 0.000 1.078 19 K HN 0.828 nan 8.250 nan 0.000 0.459 20 D N 0.677 121.068 120.400 -0.015 0.000 2.356 20 D HA -0.085 4.554 4.640 -0.001 0.000 0.258 20 D C 1.144 177.465 176.300 0.034 0.000 1.279 20 D CA -0.160 53.895 54.000 0.092 0.000 1.016 20 D CB 0.016 40.858 40.800 0.069 0.000 1.107 20 D HN 0.566 nan 8.370 nan 0.000 0.544 21 T N -3.270 111.314 114.554 0.051 0.000 2.929 21 T HA -0.121 4.228 4.350 -0.001 0.000 0.271 21 T C 1.042 175.694 174.700 -0.080 0.000 1.085 21 T CA 0.846 62.951 62.100 0.008 0.000 1.125 21 T CB -0.218 68.677 68.868 0.044 0.000 0.874 21 T HN 0.380 nan 8.240 nan 0.000 0.494 22 E N 0.823 120.919 120.200 -0.172 0.000 2.474 22 E HA 0.263 4.612 4.350 -0.001 0.000 0.195 22 E C 1.554 177.763 176.600 -0.653 0.000 1.039 22 E CA 0.497 56.657 56.400 -0.399 0.000 0.881 22 E CB 0.170 29.575 29.700 -0.493 0.000 0.970 22 E HN 0.734 nan 8.360 nan 0.000 0.486 23 G N 1.205 109.752 108.800 -0.421 0.000 2.141 23 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.242 23 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.242 23 G C -0.316 174.345 174.900 -0.397 0.000 0.982 23 G CA -0.027 44.846 45.100 -0.378 0.000 0.662 23 G HN 0.136 nan 8.290 nan 0.000 0.527 24 Y N -0.142 120.044 120.300 -0.190 0.000 2.323 24 Y HA 0.629 5.179 4.550 -0.001 0.000 0.331 24 Y C 0.752 176.503 175.900 -0.249 0.000 1.092 24 Y CA -2.162 55.800 58.100 -0.229 0.000 1.150 24 Y CB 0.462 38.850 38.460 -0.119 0.000 1.200 24 Y HN 0.167 nan 8.280 nan 0.000 0.472 25 Y N 1.525 121.869 120.300 0.072 0.000 2.620 25 Y HA 0.251 4.800 4.550 -0.001 0.000 0.330 25 Y C 0.732 176.549 175.900 -0.139 0.000 1.186 25 Y CA 0.336 58.404 58.100 -0.053 0.000 1.467 25 Y CB 0.117 38.564 38.460 -0.020 0.000 1.262 25 Y HN 0.509 nan 8.280 nan 0.000 0.550 26 T N 4.458 118.918 114.554 -0.157 0.000 2.843 26 T HA 0.695 5.045 4.350 -0.001 0.000 0.302 26 T C -1.253 173.207 174.700 -0.400 0.000 1.232 26 T CA -0.708 61.178 62.100 -0.356 0.000 1.009 26 T CB 2.011 70.495 68.868 -0.641 0.000 1.254 26 T HN 0.532 nan 8.240 nan 0.000 0.504 27 I N -0.293 120.231 120.570 -0.076 0.000 3.093 27 I HA 0.595 4.764 4.170 -0.001 0.000 0.308 27 I C 0.576 176.883 176.117 0.317 0.000 1.303 27 I CA 0.338 61.747 61.300 0.182 0.000 0.975 27 I CB 1.682 39.773 38.000 0.153 0.000 1.286 27 I HN 0.920 nan 8.210 nan 0.000 0.459 28 G N 4.348 113.338 108.800 0.318 0.000 2.536 28 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.280 28 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.280 28 G C -0.127 174.886 174.900 0.189 0.000 1.152 28 G CA 0.273 45.495 45.100 0.204 0.000 0.970 28 G HN 0.722 nan 8.290 nan 0.000 0.549 29 I N 2.762 123.400 120.570 0.113 0.000 2.325 29 I HA 0.467 4.637 4.170 -0.001 0.000 0.285 29 I C 1.418 177.666 176.117 0.219 0.000 1.128 29 I CA 0.696 61.970 61.300 -0.043 0.000 1.261 29 I CB 0.145 37.776 38.000 -0.615 0.000 1.529 29 I HN 1.801 nan 8.210 nan 0.000 0.557 30 G N 2.781 111.786 108.800 0.341 0.000 2.221 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.265 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.265 30 G C 0.168 175.254 174.900 0.310 0.000 1.041 30 G CA 0.050 45.394 45.100 0.406 0.000 0.807 30 G HN 0.766 nan 8.290 nan 0.000 0.502 31 H N -0.296 118.880 119.070 0.178 0.000 3.004 31 H HA 0.492 5.048 4.556 -0.001 0.000 0.267 31 H C 0.741 176.065 175.328 -0.006 0.000 1.165 31 H CA -0.807 55.284 56.048 0.071 0.000 1.450 31 H CB 0.270 30.091 29.762 0.098 0.000 1.488 31 H HN 0.351 nan 8.280 nan 0.000 0.478 32 L N 5.665 126.650 121.223 -0.398 0.000 2.513 32 L HA 0.032 4.371 4.340 -0.001 0.000 0.272 32 L C -0.053 176.603 176.870 -0.357 0.000 1.187 32 L CA 0.534 55.197 54.840 -0.294 0.000 0.895 32 L CB 0.209 42.125 42.059 -0.239 0.000 1.147 32 L HN 0.854 nan 8.230 nan 0.000 0.483 33 L N 3.134 124.280 121.223 -0.128 0.000 2.200 33 L HA 0.235 4.574 4.340 -0.001 0.000 0.200 33 L C 0.833 177.675 176.870 -0.047 0.000 1.072 33 L CA 0.819 55.638 54.840 -0.035 0.000 0.787 33 L CB -0.083 42.009 42.059 0.055 0.000 0.957 33 L HN 0.811 nan 8.230 nan 0.000 0.459 34 T N -2.009 112.521 114.554 -0.040 0.000 2.831 34 T HA 0.173 4.522 4.350 -0.001 0.000 0.333 34 T C -0.525 174.094 174.700 -0.135 0.000 1.684 34 T CA -0.656 61.404 62.100 -0.067 0.000 1.049 34 T CB 1.379 70.250 68.868 0.006 0.000 1.518 34 T HN -0.015 nan 8.240 nan 0.000 0.491 35 K N 1.040 121.274 120.400 -0.277 0.000 2.404 35 K HA 0.212 4.531 4.320 -0.001 0.000 0.194 35 K C 0.855 177.382 176.600 -0.121 0.000 1.023 35 K CA -0.083 55.900 56.287 -0.508 0.000 1.094 35 K CB 0.347 32.386 32.500 -0.768 0.000 0.841 35 K HN 0.450 nan 8.250 nan 0.000 0.523 36 S N 2.308 118.000 115.700 -0.014 0.000 2.549 36 S HA 0.068 4.537 4.470 -0.001 0.000 0.286 36 S C -1.498 173.201 174.600 0.164 0.000 1.314 36 S CA -1.336 56.904 58.200 0.066 0.000 1.062 36 S CB 0.667 63.903 63.200 0.060 0.000 0.865 36 S HN 0.055 nan 8.310 nan 0.000 0.498 37 P HA 0.043 nan 4.420 nan 0.000 0.242 37 P C 0.101 177.581 177.300 0.300 0.000 1.197 37 P CA 0.142 63.349 63.100 0.178 0.000 0.765 37 P CB -0.072 31.690 31.700 0.102 0.000 0.936 38 S N 0.526 116.363 115.700 0.228 0.000 2.439 38 S HA 0.159 4.628 4.470 -0.001 0.000 0.282 38 S C 1.096 175.723 174.600 0.045 0.000 1.170 38 S CA -0.735 57.548 58.200 0.138 0.000 1.054 38 S CB 0.035 63.272 63.200 0.061 0.000 0.956 38 S HN -0.120 nan 8.310 nan 0.000 0.490 39 L N 6.216 127.379 121.223 -0.101 0.000 2.083 39 L HA -0.020 4.319 4.340 -0.001 0.000 0.209 39 L C 1.913 178.614 176.870 -0.282 0.000 1.083 39 L CA 1.863 56.402 54.840 -0.502 0.000 0.752 39 L CB -0.893 40.943 42.059 -0.371 0.000 0.899 39 L HN 0.660 nan 8.230 nan 0.000 0.433 40 N N 0.240 118.863 118.700 -0.129 0.000 2.104 40 N HA -0.159 4.580 4.740 -0.001 0.000 0.190 40 N C 1.848 177.316 175.510 -0.070 0.000 1.024 40 N CA 1.610 54.610 53.050 -0.083 0.000 0.853 40 N CB -0.466 37.996 38.487 -0.042 0.000 1.008 40 N HN 0.539 nan 8.380 nan 0.000 0.424 41 A N 0.867 123.657 122.820 -0.050 0.000 1.902 41 A HA 0.005 4.325 4.320 -0.001 0.000 0.217 41 A C 2.366 179.927 177.584 -0.038 0.000 1.181 41 A CA 1.953 53.974 52.037 -0.026 0.000 0.623 41 A CB -0.797 18.207 19.000 0.006 0.000 0.818 41 A HN 0.326 nan 8.150 nan 0.000 0.443 42 A N -0.501 122.269 122.820 -0.084 0.000 1.902 42 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 42 A C 2.170 179.704 177.584 -0.085 0.000 1.181 42 A CA 1.859 53.843 52.037 -0.090 0.000 0.623 42 A CB -0.413 18.440 19.000 -0.246 0.000 0.818 42 A HN 0.369 nan 8.150 nan 0.000 0.443 43 K N 0.199 120.527 120.400 -0.120 0.000 2.097 43 K HA -0.083 4.236 4.320 -0.001 0.000 0.206 43 K C 2.195 178.772 176.600 -0.040 0.000 1.049 43 K CA 1.544 57.784 56.287 -0.078 0.000 0.933 43 K CB -0.260 32.188 32.500 -0.087 0.000 0.717 43 K HN 0.455 nan 8.250 nan 0.000 0.442 44 S N 1.199 116.878 115.700 -0.035 0.000 2.355 44 S HA -0.087 4.382 4.470 -0.001 0.000 0.222 44 S C 1.613 176.209 174.600 -0.006 0.000 1.031 44 S CA 0.971 59.160 58.200 -0.018 0.000 0.993 44 S CB -0.091 63.100 63.200 -0.016 0.000 0.859 44 S HN 0.333 nan 8.310 nan 0.000 0.453 45 E N 1.033 121.232 120.200 -0.001 0.000 2.110 45 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 45 E C 2.104 178.726 176.600 0.037 0.000 0.988 45 E CA 0.610 57.022 56.400 0.020 0.000 0.804 45 E CB -0.510 29.206 29.700 0.025 0.000 0.745 45 E HN 0.335 nan 8.360 nan 0.000 0.458 46 L N 1.908 123.147 121.223 0.027 0.000 2.017 46 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 46 L C 1.526 178.401 176.870 0.008 0.000 1.073 46 L CA 1.943 56.800 54.840 0.028 0.000 0.745 46 L CB -0.575 41.494 42.059 0.018 0.000 0.894 46 L HN -0.099 nan 8.230 nan 0.000 0.432 47 D N -0.250 120.151 120.400 0.001 0.000 2.123 47 D HA -0.245 4.394 4.640 -0.001 0.000 0.196 47 D C 2.136 178.436 176.300 -0.001 0.000 0.992 47 D CA 1.556 55.554 54.000 -0.003 0.000 0.833 47 D CB -0.125 40.672 40.800 -0.006 0.000 0.954 47 D HN 0.418 nan 8.370 nan 0.000 0.455 48 K N 0.580 120.982 120.400 0.004 0.000 2.057 48 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 48 K C 1.966 178.570 176.600 0.007 0.000 1.049 48 K CA 1.349 57.640 56.287 0.006 0.000 0.931 48 K CB -0.038 32.468 32.500 0.010 0.000 0.714 48 K HN 0.042 nan 8.250 nan 0.000 0.440 49 A N 0.955 123.780 122.820 0.010 0.000 1.930 49 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 49 A C 1.950 179.515 177.584 -0.032 0.000 1.175 49 A CA 1.113 53.146 52.037 -0.007 0.000 0.627 49 A CB -0.274 18.715 19.000 -0.018 0.000 0.815 49 A HN 0.303 nan 8.150 nan 0.000 0.443 50 I N -1.500 119.054 120.570 -0.027 0.000 2.852 50 I HA 0.105 4.275 4.170 -0.001 0.000 0.264 50 I C 1.796 177.906 176.117 -0.012 0.000 1.179 50 I CA 1.383 62.668 61.300 -0.024 0.000 1.480 50 I CB -1.409 36.580 38.000 -0.019 0.000 1.111 50 I HN 0.517 nan 8.210 nan 0.000 0.441 51 G N 2.808 111.603 108.800 -0.008 0.000 2.137 51 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.237 51 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.237 51 G C 0.322 175.220 174.900 -0.003 0.000 1.002 51 G CA 0.440 45.537 45.100 -0.004 0.000 0.702 51 G HN 0.602 nan 8.290 nan 0.000 0.515 52 R N -2.066 118.432 120.500 -0.004 0.000 2.752 52 R HA 0.595 4.934 4.340 -0.001 0.000 0.271 52 R C -0.986 175.312 176.300 -0.003 0.000 1.026 52 R CA -1.123 54.976 56.100 -0.003 0.000 0.901 52 R CB 0.351 30.650 30.300 -0.002 0.000 1.243 52 R HN 0.012 nan 8.270 nan 0.000 0.463 53 N N 1.008 119.706 118.700 -0.003 0.000 2.402 53 N HA 0.032 4.771 4.740 -0.001 0.000 0.259 53 N C 0.201 175.709 175.510 -0.004 0.000 1.167 53 N CA 0.292 53.339 53.050 -0.004 0.000 0.949 53 N CB 1.249 39.733 38.487 -0.004 0.000 1.212 53 N HN 0.720 nan 8.380 nan 0.000 0.493 54 T N -0.372 114.179 114.554 -0.004 0.000 3.014 54 T HA 0.071 4.421 4.350 -0.001 0.000 0.250 54 T C 0.787 175.485 174.700 -0.002 0.000 1.060 54 T CA -0.109 61.990 62.100 -0.002 0.000 1.040 54 T CB -0.369 68.499 68.868 0.001 0.000 0.971 54 T HN 0.673 nan 8.240 nan 0.000 0.497 55 N N 1.306 120.001 118.700 -0.008 0.000 2.701 55 N HA -0.262 4.477 4.740 -0.001 0.000 0.250 55 N C 0.933 176.437 175.510 -0.010 0.000 1.046 55 N CA 0.498 53.540 53.050 -0.012 0.000 0.733 55 N CB -1.352 37.130 38.487 -0.008 0.000 0.973 55 N HN 0.987 nan 8.380 nan 0.000 0.541 56 G N -2.135 106.660 108.800 -0.008 0.000 2.157 56 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.248 56 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.248 56 G C -0.168 174.746 174.900 0.024 0.000 0.979 56 G CA 0.262 45.362 45.100 -0.000 0.000 0.650 56 G HN 0.464 nan 8.290 nan 0.000 0.529 57 V N 1.893 121.821 119.914 0.022 0.000 2.709 57 V HA 0.789 4.908 4.120 -0.001 0.000 0.308 57 V C 0.461 176.571 176.094 0.026 0.000 1.062 57 V CA -0.436 61.882 62.300 0.031 0.000 0.901 57 V CB 1.884 33.722 31.823 0.025 0.000 1.003 57 V HN 0.732 nan 8.190 nan 0.000 0.425 58 I N 0.932 121.522 120.570 0.034 0.000 3.108 58 I HA 0.884 5.053 4.170 -0.001 0.000 0.312 58 I C 0.291 176.424 176.117 0.026 0.000 1.095 58 I CA -0.630 60.686 61.300 0.027 0.000 1.000 58 I CB 2.520 40.536 38.000 0.028 0.000 1.229 58 I HN 0.654 nan 8.210 nan 0.000 0.454 59 T N -1.060 113.507 114.554 0.021 0.000 2.847 59 T HA 0.285 4.634 4.350 -0.001 0.000 0.279 59 T C 0.779 175.493 174.700 0.024 0.000 0.984 59 T CA -0.483 61.628 62.100 0.019 0.000 0.988 59 T CB 1.746 70.623 68.868 0.014 0.000 1.040 59 T HN 0.898 nan 8.240 nan 0.000 0.528 60 K N 0.141 120.553 120.400 0.020 0.000 2.063 60 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 60 K C 1.450 178.069 176.600 0.032 0.000 1.048 60 K CA 1.860 58.161 56.287 0.024 0.000 0.928 60 K CB -0.343 32.165 32.500 0.015 0.000 0.713 60 K HN 0.609 nan 8.250 nan 0.000 0.442 61 D N 0.739 121.154 120.400 0.025 0.000 2.117 61 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 61 D C 1.691 178.013 176.300 0.036 0.000 0.987 61 D CA 1.233 55.250 54.000 0.028 0.000 0.829 61 D CB -0.059 40.751 40.800 0.017 0.000 0.961 61 D HN 0.376 nan 8.370 nan 0.000 0.460 62 E N 0.363 120.580 120.200 0.028 0.000 2.077 62 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 62 E C 2.095 178.718 176.600 0.038 0.000 0.989 62 E CA 0.974 57.388 56.400 0.024 0.000 0.800 62 E CB -0.051 29.656 29.700 0.012 0.000 0.746 62 E HN 0.205 nan 8.360 nan 0.000 0.452 63 A N 1.388 124.239 122.820 0.052 0.000 1.902 63 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 63 A C 1.909 179.579 177.584 0.142 0.000 1.181 63 A CA 1.536 53.620 52.037 0.079 0.000 0.623 63 A CB -0.396 18.644 19.000 0.067 0.000 0.818 63 A HN 0.166 nan 8.150 nan 0.000 0.443 64 E N -0.628 119.656 120.200 0.140 0.000 2.150 64 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 64 E C 2.061 178.792 176.600 0.218 0.000 0.985 64 E CA 1.189 57.724 56.400 0.225 0.000 0.814 64 E CB -0.089 29.701 29.700 0.151 0.000 0.752 64 E HN 0.666 nan 8.360 nan 0.000 0.466 65 K N 1.064 121.538 120.400 0.125 0.000 2.025 65 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 65 K C 2.103 178.767 176.600 0.107 0.000 1.049 65 K CA 0.852 57.194 56.287 0.091 0.000 0.933 65 K CB -0.006 32.520 32.500 0.044 0.000 0.714 65 K HN 0.069 nan 8.250 nan 0.000 0.438 66 L N 0.266 121.541 121.223 0.087 0.000 2.083 66 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 66 L C 2.455 179.477 176.870 0.253 0.000 1.083 66 L CA 0.972 55.842 54.840 0.050 0.000 0.752 66 L CB -0.529 41.437 42.059 -0.154 0.000 0.899 66 L HN 0.218 nan 8.230 nan 0.000 0.433 67 F N 1.502 121.552 119.950 0.166 0.000 2.102 67 F HA -0.245 4.281 4.527 -0.001 0.000 0.298 67 F C 2.483 178.465 175.800 0.303 0.000 1.105 67 F CA 1.695 59.860 58.000 0.275 0.000 1.239 67 F CB -0.585 38.565 39.000 0.249 0.000 0.991 67 F HN 0.115 nan 8.300 nan 0.000 0.474 68 N N 0.582 119.409 118.700 0.212 0.000 2.120 68 N HA -0.200 4.539 4.740 -0.001 0.000 0.188 68 N C 1.830 177.407 175.510 0.110 0.000 1.024 68 N CA 1.691 54.840 53.050 0.166 0.000 0.852 68 N CB -0.360 38.210 38.487 0.139 0.000 1.003 68 N HN 0.526 nan 8.380 nan 0.000 0.424 69 Q N -0.192 119.676 119.800 0.113 0.000 2.084 69 Q HA -0.124 4.215 4.340 -0.001 0.000 0.202 69 Q C 1.179 177.234 176.000 0.091 0.000 0.978 69 Q CA 1.435 57.290 55.803 0.087 0.000 0.844 69 Q CB -0.051 28.733 28.738 0.076 0.000 0.898 69 Q HN 0.408 nan 8.270 nan 0.000 0.426 70 D N -0.172 120.322 120.400 0.156 0.000 2.144 70 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 70 D C 1.980 178.370 176.300 0.149 0.000 0.978 70 D CA 0.785 54.875 54.000 0.149 0.000 0.833 70 D CB -0.108 40.844 40.800 0.255 0.000 0.961 70 D HN 0.038 nan 8.370 nan 0.000 0.470 71 V N 1.136 121.103 119.914 0.087 0.000 2.295 71 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 71 V C 2.145 178.202 176.094 -0.062 0.000 1.049 71 V CA 1.746 63.990 62.300 -0.093 0.000 1.024 71 V CB -0.410 31.023 31.823 -0.650 0.000 0.648 71 V HN 0.081 nan 8.190 nan 0.000 0.447 72 D N 0.285 120.672 120.400 -0.023 0.000 2.104 72 D HA -0.156 4.483 4.640 -0.001 0.000 0.194 72 D C 2.155 178.448 176.300 -0.012 0.000 0.994 72 D CA 1.682 55.681 54.000 -0.001 0.000 0.830 72 D CB -0.181 40.637 40.800 0.030 0.000 0.959 72 D HN 0.367 nan 8.370 nan 0.000 0.452 73 A N 0.460 123.278 122.820 -0.003 0.000 1.933 73 A HA -0.002 4.317 4.320 -0.001 0.000 0.218 73 A C 2.359 179.919 177.584 -0.040 0.000 1.175 73 A CA 2.342 54.367 52.037 -0.020 0.000 0.628 73 A CB -0.940 18.050 19.000 -0.017 0.000 0.814 73 A HN 0.303 nan 8.150 nan 0.000 0.444 74 A N -0.520 122.284 122.820 -0.026 0.000 1.877 74 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 74 A C 2.247 179.779 177.584 -0.087 0.000 1.186 74 A CA 1.841 53.859 52.037 -0.032 0.000 0.620 74 A CB -0.990 18.043 19.000 0.054 0.000 0.822 74 A HN 0.391 nan 8.150 nan 0.000 0.443 75 V N 0.082 119.938 119.914 -0.096 0.000 2.261 75 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 75 V C 2.638 178.629 176.094 -0.171 0.000 1.047 75 V CA 2.367 64.565 62.300 -0.170 0.000 1.015 75 V CB -0.883 30.879 31.823 -0.102 0.000 0.642 75 V HN 0.543 nan 8.190 nan 0.000 0.446 76 R N 0.223 120.665 120.500 -0.097 0.000 2.105 76 R HA -0.107 4.232 4.340 -0.001 0.000 0.239 76 R C 2.459 178.708 176.300 -0.085 0.000 1.135 76 R CA 1.417 57.471 56.100 -0.076 0.000 0.967 76 R CB -0.854 29.420 30.300 -0.042 0.000 0.861 76 R HN 0.607 nan 8.270 nan 0.000 0.442 77 G N 1.329 110.077 108.800 -0.087 0.000 2.421 77 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 77 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 77 G C 1.446 176.286 174.900 -0.101 0.000 1.171 77 G CA 0.679 45.730 45.100 -0.081 0.000 0.775 77 G HN 0.156 nan 8.290 nan 0.000 0.543 78 I N 0.531 121.008 120.570 -0.155 0.000 2.151 78 I HA -0.200 3.969 4.170 -0.001 0.000 0.243 78 I C 2.670 178.686 176.117 -0.169 0.000 1.080 78 I CA 0.951 62.132 61.300 -0.199 0.000 1.339 78 I CB -0.194 37.567 38.000 -0.398 0.000 1.039 78 I HN 0.126 nan 8.210 nan 0.000 0.409 79 L N -0.123 120.990 121.223 -0.183 0.000 2.275 79 L HA -0.131 4.208 4.340 -0.001 0.000 0.215 79 L C 2.345 179.184 176.870 -0.052 0.000 1.119 79 L CA 1.041 55.819 54.840 -0.105 0.000 0.790 79 L CB -0.460 41.547 42.059 -0.088 0.000 0.919 79 L HN 0.191 nan 8.230 nan 0.000 0.443 80 R N -0.595 119.873 120.500 -0.054 0.000 2.300 80 R HA 0.060 4.399 4.340 -0.001 0.000 0.199 80 R C 0.609 176.893 176.300 -0.027 0.000 0.920 80 R CA -0.130 55.951 56.100 -0.033 0.000 1.046 80 R CB -0.015 30.267 30.300 -0.032 0.000 0.984 80 R HN 0.211 nan 8.270 nan 0.000 0.493 81 N N 0.803 119.484 118.700 -0.032 0.000 2.414 81 N HA 0.097 4.836 4.740 -0.001 0.000 0.256 81 N C 0.447 175.952 175.510 -0.008 0.000 1.029 81 N CA 0.050 53.088 53.050 -0.021 0.000 0.948 81 N CB 1.699 40.169 38.487 -0.027 0.000 1.102 81 N HN 0.028 nan 8.380 nan 0.000 0.496 82 A N 4.603 127.422 122.820 -0.002 0.000 2.019 82 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 82 A C 1.917 179.508 177.584 0.011 0.000 1.164 82 A CA 1.372 53.413 52.037 0.005 0.000 0.644 82 A CB -0.023 18.980 19.000 0.004 0.000 0.805 82 A HN 0.771 nan 8.150 nan 0.000 0.449 83 K N -0.721 119.686 120.400 0.011 0.000 2.137 83 K HA 0.204 4.523 4.320 -0.001 0.000 0.202 83 K C 1.699 178.314 176.600 0.026 0.000 1.052 83 K CA 0.827 57.124 56.287 0.018 0.000 0.961 83 K CB -0.150 32.360 32.500 0.017 0.000 0.741 83 K HN 0.428 nan 8.250 nan 0.000 0.452 84 L N 0.944 122.180 121.223 0.021 0.000 2.162 84 L HA -0.027 4.313 4.340 -0.001 0.000 0.205 84 L C 2.527 179.439 176.870 0.069 0.000 1.086 84 L CA 0.807 55.668 54.840 0.035 0.000 0.778 84 L CB -0.301 41.759 42.059 0.001 0.000 0.928 84 L HN 0.113 nan 8.230 nan 0.000 0.446 85 K N 0.759 121.187 120.400 0.046 0.000 2.020 85 K HA -0.175 4.144 4.320 -0.001 0.000 0.212 85 K C -0.505 176.169 176.600 0.124 0.000 1.050 85 K CA 1.774 58.107 56.287 0.077 0.000 0.929 85 K CB -0.815 31.709 32.500 0.039 0.000 0.714 85 K HN 0.173 nan 8.250 nan 0.000 0.443 86 P HA -0.118 nan 4.420 nan 0.000 0.217 86 P C 1.531 178.883 177.300 0.086 0.000 1.150 86 P CA 1.100 64.243 63.100 0.073 0.000 0.832 86 P CB -0.035 31.691 31.700 0.044 0.000 0.787 87 V N -0.828 119.143 119.914 0.095 0.000 2.307 87 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 87 V C 2.623 178.804 176.094 0.145 0.000 1.045 87 V CA 1.686 64.045 62.300 0.097 0.000 1.024 87 V CB -1.644 30.227 31.823 0.079 0.000 0.651 87 V HN -0.032 nan 8.190 nan 0.000 0.449 88 Y N 1.622 121.954 120.300 0.054 0.000 2.128 88 Y HA -0.281 4.268 4.550 -0.003 0.000 0.284 88 Y C 2.381 178.317 175.900 0.060 0.000 1.154 88 Y CA 2.147 60.286 58.100 0.065 0.000 1.149 88 Y CB -0.345 38.143 38.460 0.046 0.000 0.976 88 Y HN 0.301 nan 8.280 nan 0.000 0.505 89 D N -0.705 119.789 120.400 0.157 0.000 2.182 89 D HA -0.173 4.466 4.640 -0.001 0.000 0.201 89 D C 2.388 178.689 176.300 0.002 0.000 0.986 89 D CA 1.591 55.629 54.000 0.063 0.000 0.847 89 D CB -0.467 40.393 40.800 0.100 0.000 0.942 89 D HN 0.503 nan 8.370 nan 0.000 0.467 90 S N -0.529 115.187 115.700 0.026 0.000 2.489 90 S HA -0.014 4.455 4.470 -0.001 0.000 0.228 90 S C 1.029 175.658 174.600 0.047 0.000 0.995 90 S CA -0.041 58.180 58.200 0.035 0.000 0.934 90 S CB -0.196 63.031 63.200 0.045 0.000 0.771 90 S HN 0.105 nan 8.310 nan 0.000 0.522 91 L N 2.997 124.221 121.223 0.002 0.000 2.399 91 L HA 0.358 4.698 4.340 -0.001 0.000 0.266 91 L C 0.575 177.405 176.870 -0.067 0.000 1.114 91 L CA -0.928 53.921 54.840 0.016 0.000 0.804 91 L CB 0.488 42.529 42.059 -0.029 0.000 1.146 91 L HN 0.383 nan 8.230 nan 0.000 0.451 92 D N 1.237 121.606 120.400 -0.051 0.000 2.371 92 D HA 0.053 4.692 4.640 -0.001 0.000 0.242 92 D C 0.740 176.949 176.300 -0.151 0.000 1.218 92 D CA -0.139 53.805 54.000 -0.093 0.000 0.945 92 D CB 1.441 42.183 40.800 -0.097 0.000 1.137 92 D HN 0.580 nan 8.370 nan 0.000 0.464 93 A N 0.939 123.686 122.820 -0.121 0.000 1.972 93 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 93 A C 2.334 179.835 177.584 -0.138 0.000 1.169 93 A CA 1.186 53.161 52.037 -0.103 0.000 0.635 93 A CB -0.730 18.256 19.000 -0.025 0.000 0.810 93 A HN 0.446 nan 8.150 nan 0.000 0.446 94 V N -0.043 119.728 119.914 -0.239 0.000 2.307 94 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 94 V C 2.580 178.356 176.094 -0.530 0.000 1.045 94 V CA 2.143 64.141 62.300 -0.503 0.000 1.024 94 V CB -0.785 30.600 31.823 -0.730 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.266 119.987 120.500 -0.411 0.000 2.115 95 R HA -0.076 4.264 4.340 -0.001 0.000 0.230 95 R C 2.505 178.671 176.300 -0.225 0.000 1.111 95 R CA 1.039 56.926 56.100 -0.355 0.000 0.976 95 R CB -0.319 29.865 30.300 -0.193 0.000 0.870 95 R HN 0.479 nan 8.270 nan 0.000 0.445 96 R N 0.438 120.816 120.500 -0.203 0.000 2.105 96 R HA -0.110 4.230 4.340 -0.001 0.000 0.239 96 R C 2.325 178.627 176.300 0.003 0.000 1.135 96 R CA 1.442 57.443 56.100 -0.165 0.000 0.967 96 R CB -0.359 29.712 30.300 -0.382 0.000 0.861 96 R HN 0.203 nan 8.270 nan 0.000 0.442 97 A N 1.217 123.989 122.820 -0.080 0.000 1.902 97 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 97 A C 2.379 179.889 177.584 -0.124 0.000 1.181 97 A CA 1.686 53.704 52.037 -0.033 0.000 0.623 97 A CB -0.650 18.415 19.000 0.107 0.000 0.818 97 A HN 0.403 nan 8.150 nan 0.000 0.443 98 A N -0.122 122.487 122.820 -0.351 0.000 1.908 98 A HA 0.122 4.442 4.320 -0.001 0.000 0.218 98 A C 2.502 179.924 177.584 -0.271 0.000 1.181 98 A CA 2.190 53.895 52.037 -0.553 0.000 0.627 98 A CB -1.006 17.151 19.000 -1.403 0.000 0.818 98 A HN 1.065 nan 8.150 nan 0.000 0.445 99 A N 0.022 122.830 122.820 -0.021 0.000 1.877 99 A HA -0.098 4.222 4.320 -0.001 0.000 0.216 99 A C 2.111 179.779 177.584 0.140 0.000 1.186 99 A CA 1.563 53.767 52.037 0.279 0.000 0.620 99 A CB -0.648 18.606 19.000 0.424 0.000 0.822 99 A HN 0.501 nan 8.150 nan 0.000 0.443 100 I N 0.088 120.730 120.570 0.119 0.000 2.208 100 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 100 I C 2.516 178.671 176.117 0.062 0.000 1.097 100 I CA 1.417 62.754 61.300 0.062 0.000 1.363 100 I CB -0.487 37.532 38.000 0.032 0.000 1.051 100 I HN 0.425 nan 8.210 nan 0.000 0.413 101 N N 1.365 120.082 118.700 0.029 0.000 2.069 101 N HA -0.209 4.530 4.740 -0.001 0.000 0.191 101 N C 1.965 177.539 175.510 0.106 0.000 1.031 101 N CA 1.838 54.921 53.050 0.054 0.000 0.852 101 N CB -0.133 38.379 38.487 0.042 0.000 1.018 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N 0.006 119.622 119.600 0.027 0.000 2.080 102 M HA -0.162 4.318 4.480 -0.001 0.000 0.260 102 M C 2.233 178.465 176.300 -0.114 0.000 1.068 102 M CA 1.312 56.519 55.300 -0.155 0.000 1.109 102 M CB -0.276 32.133 32.600 -0.320 0.000 1.342 102 M HN -0.033 nan 8.290 nan 0.000 0.405 103 V N -0.361 119.532 119.914 -0.036 0.000 2.427 103 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 103 V C 2.085 178.205 176.094 0.043 0.000 1.051 103 V CA 1.660 63.944 62.300 -0.026 0.000 1.048 103 V CB -0.775 31.031 31.823 -0.029 0.000 0.666 103 V HN 0.349 nan 8.190 nan 0.000 0.456 104 F N 0.736 120.664 119.950 -0.036 0.000 2.126 104 F HA -0.255 4.271 4.527 -0.002 0.000 0.299 104 F C 2.573 178.387 175.800 0.024 0.000 1.096 104 F CA 2.419 60.422 58.000 0.005 0.000 1.255 104 F CB -0.167 38.856 39.000 0.037 0.000 0.997 104 F HN 0.132 nan 8.300 nan 0.000 0.479 105 Q N -0.607 119.370 119.800 0.295 0.000 2.083 105 Q HA -0.129 4.211 4.340 -0.001 0.000 0.198 105 Q C 1.879 177.931 176.000 0.087 0.000 0.969 105 Q CA 1.582 57.520 55.803 0.225 0.000 0.838 105 Q CB 0.025 28.916 28.738 0.255 0.000 0.900 105 Q HN 0.480 nan 8.270 nan 0.000 0.436 106 M N -1.051 118.549 119.600 0.001 0.000 2.331 106 M HA 0.249 4.728 4.480 -0.001 0.000 0.266 106 M C 0.260 176.541 176.300 -0.031 0.000 1.055 106 M CA 0.460 55.748 55.300 -0.019 0.000 1.048 106 M CB 1.820 34.359 32.600 -0.100 0.000 1.460 106 M HN 0.287 nan 8.290 nan 0.000 0.519 107 G N 1.315 110.083 108.800 -0.054 0.000 2.712 107 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.686 107 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.686 107 G C -0.106 174.762 174.900 -0.053 0.000 1.321 107 G CA -0.370 44.693 45.100 -0.060 0.000 0.813 107 G HN 0.469 nan 8.290 nan 0.000 0.599 108 E N -0.051 120.118 120.200 -0.052 0.000 2.051 108 E HA -0.109 4.241 4.350 -0.001 0.000 0.192 108 E C 2.704 179.290 176.600 -0.023 0.000 0.991 108 E CA 1.921 58.294 56.400 -0.045 0.000 0.799 108 E CB -0.185 29.487 29.700 -0.047 0.000 0.748 108 E HN 0.575 nan 8.360 nan 0.000 0.449 109 T N 0.366 114.911 114.554 -0.016 0.000 2.746 109 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 109 T C 1.977 176.694 174.700 0.028 0.000 1.039 109 T CA 1.250 63.352 62.100 0.003 0.000 1.142 109 T CB -0.662 68.204 68.868 -0.002 0.000 0.866 109 T HN 0.410 nan 8.240 nan 0.000 0.444 110 G N 1.077 109.896 108.800 0.031 0.000 2.421 110 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.216 110 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.216 110 G C 1.688 176.677 174.900 0.148 0.000 1.171 110 G CA 0.945 46.094 45.100 0.083 0.000 0.775 110 G HN 0.450 nan 8.290 nan 0.000 0.543 111 V N 1.482 121.412 119.914 0.027 0.000 2.427 111 V HA -0.044 4.075 4.120 -0.001 0.000 0.248 111 V C 3.261 179.403 176.094 0.080 0.000 1.051 111 V CA 1.704 63.975 62.300 -0.049 0.000 1.048 111 V CB -0.749 30.963 31.823 -0.185 0.000 0.666 111 V HN 0.453 nan 8.190 nan 0.000 0.456 112 A N 0.696 123.550 122.820 0.057 0.000 2.125 112 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 112 A C 2.263 179.901 177.584 0.090 0.000 1.156 112 A CA 1.595 53.667 52.037 0.058 0.000 0.671 112 A CB -0.842 18.174 19.000 0.027 0.000 0.794 112 A HN 0.550 nan 8.150 nan 0.000 0.459 113 G N -1.911 106.966 108.800 0.129 0.000 2.650 113 G HA2 0.071 4.030 3.960 -0.001 0.000 0.214 113 G HA3 0.071 4.030 3.960 -0.001 0.000 0.214 113 G C 0.492 175.444 174.900 0.087 0.000 1.136 113 G CA -0.034 45.120 45.100 0.090 0.000 0.789 113 G HN 0.386 nan 8.290 nan 0.000 0.536 114 F N 2.515 122.450 119.950 -0.026 0.000 2.730 114 F HA 0.153 4.679 4.527 -0.003 0.000 0.333 114 F C 2.134 177.918 175.800 -0.027 0.000 1.215 114 F CA -0.029 57.957 58.000 -0.024 0.000 1.388 114 F CB -0.693 38.279 39.000 -0.046 0.000 1.418 114 F HN -0.044 nan 8.300 nan 0.000 0.576 115 T N -0.664 113.936 114.554 0.076 0.000 2.665 115 T HA -0.258 4.092 4.350 -0.001 0.000 0.268 115 T C 2.031 176.748 174.700 0.030 0.000 1.035 115 T CA 1.807 63.932 62.100 0.042 0.000 1.151 115 T CB -0.095 68.781 68.868 0.012 0.000 0.862 115 T HN 0.355 nan 8.240 nan 0.000 0.438 116 N N 0.826 119.535 118.700 0.015 0.000 2.188 116 N HA 0.004 4.743 4.740 -0.001 0.000 0.184 116 N C 2.216 177.737 175.510 0.019 0.000 1.018 116 N CA 0.850 53.903 53.050 0.005 0.000 0.858 116 N CB -0.513 37.967 38.487 -0.012 0.000 0.989 116 N HN 0.247 nan 8.380 nan 0.000 0.426 117 S N 1.259 116.997 115.700 0.063 0.000 2.368 117 S HA 0.048 4.517 4.470 -0.001 0.000 0.225 117 S C 2.139 176.743 174.600 0.006 0.000 1.030 117 S CA 0.570 58.812 58.200 0.070 0.000 0.999 117 S CB -0.184 63.139 63.200 0.205 0.000 0.844 117 S HN 0.218 nan 8.310 nan 0.000 0.459 118 L N 0.778 122.016 121.223 0.024 0.000 2.046 118 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 118 L C 2.775 179.634 176.870 -0.019 0.000 1.077 118 L CA 1.290 56.126 54.840 -0.007 0.000 0.747 118 L CB -0.419 41.654 42.059 0.023 0.000 0.896 118 L HN 0.216 nan 8.230 nan 0.000 0.432 119 R N -0.310 120.181 120.500 -0.015 0.000 2.083 119 R HA -0.165 4.174 4.340 -0.001 0.000 0.237 119 R C 2.360 178.622 176.300 -0.063 0.000 1.137 119 R CA 1.703 57.784 56.100 -0.032 0.000 0.951 119 R CB -0.270 30.015 30.300 -0.026 0.000 0.851 119 R HN 0.337 nan 8.270 nan 0.000 0.434 120 M N 0.313 119.875 119.600 -0.063 0.000 2.159 120 M HA -0.184 4.295 4.480 -0.001 0.000 0.263 120 M C 2.214 178.420 176.300 -0.158 0.000 1.063 120 M CA 1.545 56.786 55.300 -0.100 0.000 1.110 120 M CB -0.255 32.309 32.600 -0.061 0.000 1.374 120 M HN 0.152 nan 8.290 nan 0.000 0.411 121 L N -0.323 120.840 121.223 -0.099 0.000 2.017 121 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 121 L C 2.659 179.460 176.870 -0.115 0.000 1.073 121 L CA 1.486 56.294 54.840 -0.054 0.000 0.745 121 L CB -0.690 41.359 42.059 -0.016 0.000 0.894 121 L HN 0.389 nan 8.230 nan 0.000 0.432 122 Q N -0.095 119.658 119.800 -0.078 0.000 2.170 122 Q HA -0.237 4.102 4.340 -0.001 0.000 0.203 122 Q C 2.103 178.016 176.000 -0.145 0.000 0.976 122 Q CA 1.345 57.108 55.803 -0.068 0.000 0.858 122 Q CB 0.092 28.811 28.738 -0.031 0.000 0.907 122 Q HN 0.526 nan 8.270 nan 0.000 0.433 123 Q N 0.007 119.690 119.800 -0.194 0.000 2.488 123 Q HA -0.044 4.295 4.340 -0.001 0.000 0.211 123 Q C -0.290 175.470 176.000 -0.400 0.000 0.967 123 Q CA 0.507 56.172 55.803 -0.229 0.000 0.926 123 Q CB 0.293 28.921 28.738 -0.183 0.000 0.992 123 Q HN 0.217 nan 8.270 nan 0.000 0.506 124 K N 0.163 120.146 120.400 -0.695 0.000 3.129 124 K HA -0.201 4.118 4.320 -0.001 0.000 0.273 124 K C -0.717 175.106 176.600 -1.294 0.000 1.123 124 K CA 0.475 55.880 56.287 -1.470 0.000 0.800 124 K CB -1.282 30.676 32.500 -0.903 0.000 1.238 124 K HN 0.226 nan 8.250 nan 0.000 0.492 125 R N 0.273 120.319 120.500 -0.756 0.000 3.235 125 R HA 0.098 4.437 4.340 -0.001 0.000 0.232 125 R C 0.639 176.809 176.300 -0.217 0.000 1.475 125 R CA -0.258 55.603 56.100 -0.398 0.000 1.405 125 R CB -0.158 30.013 30.300 -0.216 0.000 1.266 125 R HN 0.293 nan 8.270 nan 0.000 0.650 126 W N 0.505 121.809 121.300 0.007 0.000 2.381 126 W HA -0.114 4.546 4.660 0.000 0.000 0.301 126 W C 1.210 177.744 176.519 0.025 0.000 1.205 126 W CA 0.263 57.621 57.345 0.021 0.000 1.285 126 W CB 0.109 29.589 29.460 0.034 0.000 1.133 126 W HN 0.393 nan 8.180 nan 0.000 0.521 127 D N 0.327 120.864 120.400 0.228 0.000 2.117 127 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 127 D C 1.769 178.122 176.300 0.088 0.000 0.982 127 D CA 1.408 55.491 54.000 0.138 0.000 0.828 127 D CB -0.423 40.434 40.800 0.095 0.000 0.967 127 D HN 0.246 nan 8.370 nan 0.000 0.464 128 E N 0.385 120.617 120.200 0.053 0.000 2.077 128 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 128 E C 2.104 178.725 176.600 0.035 0.000 0.989 128 E CA 0.969 57.382 56.400 0.023 0.000 0.800 128 E CB -0.072 29.621 29.700 -0.011 0.000 0.746 128 E HN 0.204 nan 8.360 nan 0.000 0.452 129 A N 1.523 124.375 122.820 0.053 0.000 1.908 129 A HA -0.182 4.137 4.320 -0.001 0.000 0.218 129 A C 2.399 180.040 177.584 0.095 0.000 1.181 129 A CA 1.855 53.929 52.037 0.062 0.000 0.627 129 A CB -0.744 18.305 19.000 0.081 0.000 0.818 129 A HN 0.307 nan 8.150 nan 0.000 0.445 130 A N -0.665 122.233 122.820 0.131 0.000 1.902 130 A HA -0.005 4.314 4.320 -0.001 0.000 0.217 130 A C 2.240 179.865 177.584 0.067 0.000 1.181 130 A CA 1.799 53.917 52.037 0.135 0.000 0.623 130 A CB -0.963 18.124 19.000 0.145 0.000 0.818 130 A HN 0.405 nan 8.150 nan 0.000 0.443 131 V N 1.123 121.059 119.914 0.036 0.000 2.343 131 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 131 V C 2.507 178.590 176.094 -0.017 0.000 1.051 131 V CA 2.194 64.486 62.300 -0.013 0.000 1.036 131 V CB -0.917 30.901 31.823 -0.008 0.000 0.654 131 V HN 0.744 nan 8.190 nan 0.000 0.451 132 N N 0.093 118.807 118.700 0.023 0.000 2.188 132 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 132 N C 1.896 177.466 175.510 0.101 0.000 1.018 132 N CA 1.288 54.360 53.050 0.036 0.000 0.858 132 N CB -0.050 38.460 38.487 0.039 0.000 0.989 132 N HN 0.424 nan 8.380 nan 0.000 0.426 133 L N 0.828 122.160 121.223 0.180 0.000 2.127 133 L HA -0.124 4.215 4.340 -0.001 0.000 0.211 133 L C 2.436 179.514 176.870 0.346 0.000 1.089 133 L CA 1.217 56.293 54.840 0.395 0.000 0.757 133 L CB -0.332 41.980 42.059 0.422 0.000 0.899 133 L HN 0.174 nan 8.230 nan 0.000 0.434 134 A N -0.639 122.186 122.820 0.008 0.000 2.167 134 A HA -0.076 4.244 4.320 -0.001 0.000 0.214 134 A C 1.287 178.697 177.584 -0.290 0.000 1.151 134 A CA 0.569 52.346 52.037 -0.432 0.000 0.735 134 A CB -0.226 18.224 19.000 -0.917 0.000 0.802 134 A HN 0.244 nan 8.150 nan 0.000 0.467 135 K N 1.858 122.211 120.400 -0.079 0.000 2.502 135 K HA 0.237 4.556 4.320 -0.001 0.000 0.244 135 K C -0.604 176.012 176.600 0.027 0.000 1.249 135 K CA 0.222 56.488 56.287 -0.035 0.000 1.193 135 K CB -0.159 32.316 32.500 -0.041 0.000 1.674 135 K HN 0.497 nan 8.250 nan 0.000 0.302 136 S N -1.169 114.603 115.700 0.120 0.000 2.547 136 S HA 0.269 4.738 4.470 -0.001 0.000 0.270 136 S C 0.516 175.264 174.600 0.246 0.000 1.150 136 S CA -1.170 57.138 58.200 0.180 0.000 0.850 136 S CB 1.942 65.384 63.200 0.404 0.000 1.118 136 S HN 0.481 nan 8.310 nan 0.000 0.461 137 R N 0.029 120.654 120.500 0.209 0.000 2.091 137 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 137 R C 1.844 178.334 176.300 0.318 0.000 1.136 137 R CA 2.237 58.465 56.100 0.214 0.000 0.959 137 R CB -0.493 29.908 30.300 0.168 0.000 0.856 137 R HN 0.794 nan 8.270 nan 0.000 0.437 138 W N 0.705 122.144 121.300 0.232 0.000 2.301 138 W HA -0.333 4.327 4.660 -0.000 0.000 0.325 138 W C 1.952 178.610 176.519 0.231 0.000 1.250 138 W CA 2.042 59.539 57.345 0.254 0.000 1.261 138 W CB -1.190 28.495 29.460 0.375 0.000 1.157 138 W HN 0.230 nan 8.180 nan 0.000 0.473 139 Y N 1.580 121.871 120.300 -0.016 0.000 2.181 139 Y HA -0.249 4.300 4.550 -0.001 0.000 0.288 139 Y C 2.467 178.289 175.900 -0.130 0.000 1.146 139 Y CA 2.624 60.557 58.100 -0.279 0.000 1.164 139 Y CB -0.947 37.424 38.460 -0.148 0.000 0.982 139 Y HN -0.021 nan 8.280 nan 0.000 0.515 140 N N -0.194 118.581 118.700 0.125 0.000 2.166 140 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 140 N C 1.555 177.034 175.510 -0.052 0.000 1.019 140 N CA 1.412 54.481 53.050 0.033 0.000 0.856 140 N CB -0.106 38.446 38.487 0.109 0.000 0.993 140 N HN 0.518 nan 8.380 nan 0.000 0.426 141 Q N -0.231 119.565 119.800 -0.007 0.000 2.163 141 Q HA 0.015 4.354 4.340 -0.001 0.000 0.198 141 Q C 0.741 176.707 176.000 -0.056 0.000 0.954 141 Q CA 0.894 56.693 55.803 -0.006 0.000 0.851 141 Q CB -0.053 28.722 28.738 0.060 0.000 0.928 141 Q HN 0.404 nan 8.270 nan 0.000 0.459 142 T N -1.738 112.749 114.554 -0.112 0.000 3.401 142 T HA 0.297 4.647 4.350 -0.001 0.000 0.341 142 T C -2.276 172.222 174.700 -0.337 0.000 1.674 142 T CA -1.575 60.434 62.100 -0.151 0.000 1.600 142 T CB 1.363 70.214 68.868 -0.028 0.000 0.974 142 T HN -0.092 nan 8.240 nan 0.000 0.672 143 P HA -0.039 nan 4.420 nan 0.000 0.217 143 P C 1.105 178.128 177.300 -0.461 0.000 1.151 143 P CA 0.899 63.591 63.100 -0.681 0.000 0.828 143 P CB 0.267 31.565 31.700 -0.670 0.000 0.788 144 N N -0.135 118.398 118.700 -0.278 0.000 2.142 144 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 144 N C 2.013 177.424 175.510 -0.165 0.000 1.023 144 N CA 0.836 53.771 53.050 -0.192 0.000 0.852 144 N CB -0.794 37.612 38.487 -0.135 0.000 0.998 144 N HN 0.101 nan 8.380 nan 0.000 0.424 145 R N 0.884 121.303 120.500 -0.136 0.000 2.066 145 R HA 0.025 4.365 4.340 -0.001 0.000 0.232 145 R C 1.852 178.106 176.300 -0.077 0.000 1.131 145 R CA 1.286 57.357 56.100 -0.050 0.000 0.955 145 R CB -0.288 30.038 30.300 0.043 0.000 0.851 145 R HN 0.178 nan 8.270 nan 0.000 0.432 146 A N 1.403 124.031 122.820 -0.320 0.000 1.902 146 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 146 A C 2.072 179.513 177.584 -0.239 0.000 1.181 146 A CA 1.608 53.261 52.037 -0.639 0.000 0.623 146 A CB -0.326 17.882 19.000 -1.319 0.000 0.818 146 A HN 0.337 nan 8.150 nan 0.000 0.443 147 K N -0.614 119.694 120.400 -0.154 0.000 2.063 147 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 147 K C 2.333 178.930 176.600 -0.005 0.000 1.048 147 K CA 1.577 57.857 56.287 -0.010 0.000 0.928 147 K CB -0.197 32.283 32.500 -0.034 0.000 0.713 147 K HN 0.413 nan 8.250 nan 0.000 0.442 148 R N 0.354 120.819 120.500 -0.060 0.000 2.073 148 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 148 R C 2.329 178.695 176.300 0.109 0.000 1.134 148 R CA 1.373 57.416 56.100 -0.096 0.000 0.952 148 R CB -0.477 29.609 30.300 -0.357 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.449 121.486 119.914 0.206 0.000 2.295 149 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 149 V C 2.287 178.529 176.094 0.247 0.000 1.049 149 V CA 1.696 64.157 62.300 0.268 0.000 1.024 149 V CB -0.390 31.719 31.823 0.476 0.000 0.648 149 V HN 0.273 nan 8.190 nan 0.000 0.447 150 I N -0.027 120.737 120.570 0.324 0.000 2.226 150 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 150 I C 2.547 178.800 176.117 0.228 0.000 1.100 150 I CA 1.834 63.354 61.300 0.367 0.000 1.374 150 I CB -0.656 37.506 38.000 0.271 0.000 1.057 150 I HN 0.304 nan 8.210 nan 0.000 0.413 151 T N 0.100 114.728 114.554 0.124 0.000 2.759 151 T HA -0.166 4.184 4.350 -0.001 0.000 0.269 151 T C 1.879 176.582 174.700 0.005 0.000 1.042 151 T CA 2.001 64.137 62.100 0.060 0.000 1.140 151 T CB -0.317 68.568 68.868 0.028 0.000 0.864 151 T HN 0.403 nan 8.240 nan 0.000 0.455 152 T N 1.583 116.124 114.554 -0.021 0.000 2.746 152 T HA -0.029 4.321 4.350 -0.001 0.000 0.267 152 T C 1.555 176.087 174.700 -0.280 0.000 1.039 152 T CA 0.976 62.956 62.100 -0.200 0.000 1.142 152 T CB -0.467 68.253 68.868 -0.247 0.000 0.866 152 T HN 0.275 nan 8.240 nan 0.000 0.444 153 F N 1.302 121.186 119.950 -0.110 0.000 2.186 153 F HA 0.088 4.614 4.527 -0.000 0.000 0.299 153 F C 2.562 178.218 175.800 -0.240 0.000 1.090 153 F CA 0.588 58.493 58.000 -0.158 0.000 1.307 153 F CB -0.416 38.608 39.000 0.039 0.000 1.019 153 F HN -0.012 nan 8.300 nan 0.000 0.489 154 R N -0.045 120.510 120.500 0.092 0.000 2.075 154 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 154 R C 2.045 178.256 176.300 -0.149 0.000 1.126 154 R CA 2.037 58.171 56.100 0.057 0.000 0.963 154 R CB -0.324 30.037 30.300 0.101 0.000 0.858 154 R HN 0.411 nan 8.270 nan 0.000 0.435 155 T N -4.721 109.714 114.554 -0.200 0.000 2.990 155 T HA 0.201 4.550 4.350 -0.001 0.000 0.249 155 T C 1.261 175.762 174.700 -0.333 0.000 1.039 155 T CA 0.488 62.459 62.100 -0.215 0.000 1.036 155 T CB 0.664 69.460 68.868 -0.120 0.000 0.994 155 T HN 0.360 nan 8.240 nan 0.000 0.489 156 G N 2.023 110.562 108.800 -0.436 0.000 2.179 156 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 156 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 156 G C 0.231 174.885 174.900 -0.410 0.000 1.010 156 G CA 0.878 45.697 45.100 -0.469 0.000 0.736 156 G HN 1.263 nan 8.290 nan 0.000 0.513 157 T N -4.640 109.698 114.554 -0.360 0.000 2.910 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.287 157 T C 0.424 174.934 174.700 -0.317 0.000 1.050 157 T CA -0.581 61.346 62.100 -0.288 0.000 1.011 157 T CB 1.383 70.192 68.868 -0.098 0.000 1.195 157 T HN 0.290 nan 8.240 nan 0.000 0.540 158 W N 0.256 121.556 121.300 -0.000 0.000 3.325 158 W HA 0.253 4.912 4.660 -0.001 0.000 0.370 158 W C 0.813 177.391 176.519 0.099 0.000 1.169 158 W CA -0.594 56.786 57.345 0.058 0.000 1.874 158 W CB 0.078 29.554 29.460 0.027 0.000 1.076 158 W HN 0.741 nan 8.180 nan 0.000 0.684 159 D N 0.786 121.313 120.400 0.211 0.000 2.182 159 D HA -0.198 4.441 4.640 -0.001 0.000 0.201 159 D C 2.227 178.593 176.300 0.109 0.000 0.986 159 D CA 1.582 55.662 54.000 0.134 0.000 0.847 159 D CB -0.400 40.436 40.800 0.060 0.000 0.942 159 D HN 0.172 nan 8.370 nan 0.000 0.467 160 A N -0.790 122.093 122.820 0.106 0.000 2.168 160 A HA -0.106 4.213 4.320 -0.001 0.000 0.215 160 A C 1.073 178.519 177.584 -0.231 0.000 1.152 160 A CA 0.679 52.673 52.037 -0.071 0.000 0.716 160 A CB -0.456 18.459 19.000 -0.143 0.000 0.794 160 A HN 0.279 nan 8.150 nan 0.000 0.465 161 Y N -0.484 119.888 120.300 0.120 0.000 2.481 161 Y HA 0.222 4.771 4.550 -0.001 0.000 0.247 161 Y C 0.279 176.203 175.900 0.040 0.000 1.151 161 Y CA -0.340 57.812 58.100 0.086 0.000 1.238 161 Y CB 0.608 39.142 38.460 0.124 0.000 1.179 161 Y HN -0.068 nan 8.280 nan 0.000 0.524 162 K N 2.031 122.518 120.400 0.145 0.000 2.201 162 K HA 0.181 4.500 4.320 -0.001 0.000 0.278 162 K C 0.568 177.190 176.600 0.037 0.000 1.027 162 K CA 0.158 56.495 56.287 0.084 0.000 0.909 162 K CB 0.904 33.456 32.500 0.088 0.000 1.062 162 K HN 0.425 nan 8.250 nan 0.000 0.465 163 N N 1.068 119.783 118.700 0.024 0.000 2.976 163 N HA -0.194 4.546 4.740 -0.001 0.000 0.206 163 N C -0.932 174.579 175.510 0.002 0.000 0.910 163 N CA 0.939 53.993 53.050 0.007 0.000 1.030 163 N CB -1.359 37.128 38.487 -0.001 0.000 1.019 163 N HN 0.459 nan 8.380 nan 0.000 0.577 164 L N 0.000 121.232 121.223 0.015 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.850 54.840 0.016 0.000 0.813 164 L CB 0.000 42.073 42.059 0.023 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502